######################### # Spectral peak lists # ######################### save_spectral_peak_nhsqc _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_nhsqc _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN N15 Itch-Clobe_nhsqc.nv 3061.7199707 1950.0 599.293029785 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.34928 0.03825 0.08256 ++ {0.0} {i.hn} {876.N} 130.04791 0.29339 0.47701 ++ {0.0} {i.n} 0.0 2.9264 1 {} 0 1 {875.H} 9.11619 0.04182 0.08227 ++ {0.0} {i.hn} {875.N} 129.43286 0.31063 0.46392 ++ {0.0} {i.n} 0.0 2.4518 1 {} 0 2 {789.H} 9.21321 0.04944 0.09091 ++ {0.0} {i.hn} {789.N} 129.01900 0.20297 0.42759 ++ {0.0} {i.n} 0.0 3.4276 1 {} 0 3 {857.H} 9.42954 0.05158 0.08573 ++ {0.0} {i.hn} {857.N} 128.55273 0.27266 0.46238 ++ {0.0} {i.n} 0.0 2.8991 1 {} 0 4 {877.H} 9.01035 0.03627 0.08114 ++ {0.0} {i.hn} {877.N} 127.18530 0.24829 0.48170 ++ {0.0} {i.n} 0.0 3.4920 1 {} 0 5 {807.H} 9.10353 0.03404 0.07523 ++ {0.0} {i.hn} {807.N} 126.40372 0.27851 0.47767 ++ {0.0} {i.n} 0.0 3.0748 1 {} 0 6 {843.H} 9.35900 0.03783 0.08347 ++ {0.0} {i.hn} {843.N} 123.76980 0.24588 0.48287 ++ {0.0} {i.n} 0.0 6.8346 1 {} 0 7 {854.H} 9.40419 0.04329 0.08065 ++ {0.0} {i.hn} {854.N} 122.93891 0.20314 0.38959 ++ {0.0} {i.n} 0.0 2.2966 1 {} 0 8 {846.H} 9.03269 0.03432 0.08206 ++ {0.0} {i.hn} {846.N} 123.65416 0.28012 0.48615 ++ {0.0} {i.n} 0.0 4.3577 1 {} 0 9 {800.H} 9.11900 0.04207 0.08737 ++ {0.0} {i.hn} {800.N} 122.86815 0.19733 0.43321 ++ {0.0} {i.n} 0.0 3.9534 1 {} 0 10 {790.H} 8.75995 0.03182 0.07917 ++ {0.0} {i.hn} {790.N} 126.81859 0.20810 0.45569 ++ {0.0} {i.n} 0.0 4.9031 1 {} 0 11 {853.H} 8.51974 0.03236 0.08628 ++ {0.0} {i.hn} {853.N} 126.92143 0.27279 0.48732 ++ {0.0} {i.n} 0.0 5.1090 1 {} 0 12 {842.H} 9.43846 0.04147 0.08735 ++ {0.0} {i.hn} {842.N} 118.91814 0.21572 0.45535 ++ {0.0} {i.n} 0.0 3.9660 1 {} 0 13 {801.H} 9.17362 0.03995 0.08837 ++ {0.0} {i.hn} {801.N} 119.00986 0.28201 0.45736 ++ {0.0} {i.n} 0.0 2.3364 1 {} 0 14 {870.H} 9.03889 0.04142 0.08136 ++ {0.0} {i.hn} {870.N} 119.24168 0.21871 0.47457 ++ {0.0} {i.n} 0.0 4.7099 1 {} 0 15 {804.H} 8.98389 0.04137 0.08532 ++ {0.0} {i.hn} {804.N} 119.71569 0.18757 0.45323 ++ {0.0} {i.n} 0.0 5.5893 1 {} 0 16 {869.H} 8.89565 0.03518 0.07848 ++ {0.0} {i.hn} {869.N} 118.65135 0.24473 0.47098 ++ {0.0} {i.n} 0.0 4.3319 1 {} 0 17 {849.H} 8.83834 0.03143 0.07331 ++ {0.0} {i.hn} {849.N} 117.85764 0.20561 0.46356 ++ {0.0} {i.n} 0.0 8.1531 1 {} 0 18 {862.H} 8.94983 0.03716 0.08713 ++ {0.0} {i.hn} {862.N} 117.63749 0.29117 0.49560 ++ {0.0} {i.n} 0.0 5.1235 1 {} 0 19 {798.H} 8.87378 0.02389 0.03414 ++ {0.0} {i.hn} {798.N} 120.75222 0.22260 0.45798 ++ {0.0} {i.n} 0.0 4.4530 1 {} 0 20 {803.H} 8.83170 0.03982 0.05689 ++ {0.0} {i.hn} {803.N} 120.79564 0.22960 0.45959 ++ {0.0} {i.n} 0.0 5.0103 1 {} 0 21 {830.H} 8.82618 0.03351 0.07871 ++ {0.0} {i.hn} {830.N} 122.48223 0.17834 0.42069 ++ {0.0} {i.n} 0.0 5.0786 1 {} 0 22 {815.H} 8.73945 0.03162 0.06810 ++ {0.0} {i.hn} {815.N} 122.83978 0.25718 0.48484 ++ {0.0} {i.n} 0.0 3.8974 1 {} 0 23 {829.H} 8.77917 0.03853 0.07965 ++ {0.0} {i.hn} {829.N} 123.14143 0.28379 0.58690 ++ {0.0} {i.n} 0.0 7.3603 1 {} 0 24 {839.H} 8.69142 0.06019 0.12516 ++ {0.0} {i.hn} {839.N} 123.15051 0.27350 0.57338 ++ {0.0} {i.n} 0.0 11.6576 1 {} 0 25 {828.H} 8.69332 0.03130 0.08387 ++ {0.0} {i.hn} {828.N} 121.02179 0.30047 0.48877 ++ {0.0} {i.n} 0.0 5.6144 1 {} 0 26 {824.H} 8.69827 0.03764 0.07828 ++ {0.0} {i.hn} {824.N} 120.08382 0.18167 0.42257 ++ {0.0} {i.n} 0.0 5.0059 1 {} 0 27 {811.H} 8.64606 0.03042 0.07949 ++ {0.0} {i.hn} {811.N} 119.42406 0.19288 0.43592 ++ {0.0} {i.n} 0.0 5.8606 1 {} 0 28 {786.H} 8.42216 0.02789 0.12007 ++ {0.0} {i.hn} {786.N} 122.26904 0.26296 0.46883 ++ {0.0} {i.n} 0.0 28.1452 1 {} 0 29 {812.H} 8.46676 0.04492 0.06374 ++ {0.0} {i.hn} {812.N} 122.48264 0.18661 0.39958 ++ {0.0} {i.n} 0.0 4.5265 1 {} 0 30 {855.H} 8.48182 0.04207 0.08220 ++ {0.0} {i.hn} {855.N} 121.62257 0.26979 0.58568 ++ {0.0} {i.n} 0.0 4.1187 1 {} 0 31 {898.H} 8.38737 0.02595 0.06688 ++ {0.0} {i.hn} {898.N} 123.24906 0.23831 0.44900 ++ {0.0} {i.n} 0.0 10.5538 1 {} 0 32 {787.H} 8.38049 0.03283 0.06235 ++ {0.0} {i.hn} {787.N} 122.84125 0.43897 0.62710 ++ {0.0} {i.n} 0.0 16.4622 1 {} 0 33 {788.H} 8.39991 0.03995 0.08565 ++ {0.0} {i.hn} {788.N} 124.27422 0.29527 0.47864 ++ {0.0} {i.n} 0.0 8.8929 1 {} 0 34 {852.H} 8.43101 0.02952 0.07163 ++ {0.0} {i.hn} {852.N} 125.30023 0.23128 0.46303 ++ {0.0} {i.n} 0.0 4.8046 1 {} 0 35 {837.H} 8.28519 0.04495 0.08705 ++ {0.0} {i.hn} {837.N} 125.41679 0.25539 0.47705 ++ {0.0} {i.n} 0.0 9.1419 1 {} 0 36 {903.H} 8.12806 0.02676 0.05890 ++ {0.0} {i.hn} {903.N} 127.32750 0.15388 0.39557 ++ {0.0} {i.n} 0.0 33.9826 1 {} 0 37 {858.H} 7.20623 0.04168 0.08351 ++ {0.0} {i.hn} {858.N} 126.84962 0.18193 0.36501 ++ {0.0} {i.n} 0.0 2.2227 1 {} 0 38 {880.H} 8.29107 0.03235 0.07498 ++ {0.0} {i.hn} {880.N} 123.88630 0.22485 0.46556 ++ {0.0} {i.n} 0.0 5.1830 1 {} 0 39 {814.H} 8.20022 0.03371 0.08968 ++ {0.0} {i.hn} {814.N} 122.64722 0.27292 0.50074 ++ {0.0} {i.n} 0.0 6.8213 1 {} 0 40 {799.H} 8.33230 0.03444 0.07440 ++ {0.0} {i.hn} {799.N} 121.55460 0.19660 0.44096 ++ {0.0} {i.n} 0.0 5.8310 1 {} 0 41 {792.H} 7.85884 0.03509 0.07857 ++ {0.0} {i.hn} {792.N} 122.21099 0.18043 0.41304 ++ {0.0} {i.n} 0.0 3.9805 1 {} 0 42 {883.H} 7.75164 0.03377 0.07586 ++ {0.0} {i.hn} {883.N} 121.96128 0.14345 0.28715 ++ {0.0} {i.n} 0.0 4.4358 1 {} 0 43 {895.H} 7.68619 0.04102 0.07965 ++ {0.0} {i.hn} {895.N} 120.89721 0.27505 0.49379 ++ {0.0} {i.n} 0.0 6.9374 1 {} 0 44 {836.H} 7.74821 0.03095 0.05689 ++ {0.0} {i.hn} {836.N} 120.87155 0.29112 0.46964 ++ {0.0} {i.n} 0.0 8.4556 1 {} 0 45 {785.H} 8.23483 0.02272 0.04856 ++ {0.0} {i.hn} {785.N} 120.03482 0.20142 0.44683 ++ {0.0} {i.n} 0.0 34.4613 1 {} 0 46 {902.H} 8.15478 0.03344 0.05689 ++ {0.0} {i.hn} {902.N} 119.99462 0.17315 0.42923 ++ {0.0} {i.n} 0.0 31.3904 1 {} 0 47 {900.H} 8.11135 0.03982 0.05689 ++ {0.0} {i.hn} {900.N} 120.07710 0.14631 0.37889 ++ {0.0} {i.n} 0.0 17.0552 1 {} 0 48 {822.H} 8.39847 0.02852 0.08401 ++ {0.0} {i.hn} {822.N} 119.63994 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 49 {823.H} 8.21146 0.02852 0.08401 ++ {0.0} {i.hn} {823.N} 120.38757 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 50 {826.H} 7.97880 0.03271 0.08281 ++ {0.0} {i.hn} {826.N} 120.00565 0.22738 0.48113 ++ {0.0} {i.n} 0.0 7.1947 1 {} 0 51 {890.H} 8.30119 0.05262 0.11037 ++ {0.0} {i.hn} {890.N} 119.38016 0.33617 0.59692 ++ {0.0} {i.n} 0.0 6.6184 1 {} 0 52 {887.H} 8.40345 0.04278 0.09580 ++ {0.0} {i.hn} {887.N} 119.06104 0.26385 0.47948 ++ {0.0} {i.n} 0.0 4.3468 1 {} 0 53 {856.H} 8.26901 0.02852 0.08401 ++ {0.0} {i.hn} {856.N} 119.46906 0.28890 0.47782 ++ {0.0} {i.n} 0.0 8.9935 1 {} 0 54 {891.H} 8.36924 0.03968 0.09535 ++ {0.0} {i.hn} {891.N} 118.22656 0.26760 0.51513 ++ {0.0} {i.n} 0.0 6.3479 1 {} 0 55 {791.H} 8.34249 0.05575 0.07965 ++ {0.0} {i.hn} {791.N} 118.00344 0.35527 0.66635 ++ {0.0} {i.n} 0.0 8.1826 1 {} 0 56 {825.H} 8.30111 0.03982 0.05689 ++ {0.0} {i.hn} {825.N} 118.04744 0.21706 0.47096 ++ {0.0} {i.n} 0.0 6.2029 1 {} 0 57 {871.H} 8.22943 0.03361 0.07965 ++ {0.0} {i.hn} {871.N} 117.97035 0.19255 0.48018 ++ {0.0} {i.n} 0.0 7.4930 1 {} 0 58 {867.H} 8.14302 0.03561 0.07762 ++ {0.0} {i.hn} {867.N} 117.75513 0.30932 0.48681 ++ {0.0} {i.n} 0.0 5.1457 1 {} 0 59 {813.H} 8.09145 0.03052 0.07267 ++ {0.0} {i.hn} {813.N} 117.37434 0.31350 0.52440 ++ {0.0} {i.n} 0.0 6.0807 1 {} 0 60 {816.H} 8.03016 0.04722 0.10162 ++ {0.0} {i.hn} {816.N} 117.86203 0.21993 0.47703 ++ {0.0} {i.n} 0.0 5.5577 1 {} 0 61 {896.H} 7.77302 0.03020 0.07828 ++ {0.0} {i.hn} {896.N} 119.17889 0.21212 0.46657 ++ {0.0} {i.n} 0.0 6.3145 1 {} 0 62 {793.H} 7.73172 0.03551 0.06637 ++ {0.0} {i.hn} {793.N} 119.62032 0.31820 0.62710 ++ {0.0} {i.n} 0.0 3.1602 1 {} 0 63 {806.H} 7.74779 0.02690 0.06282 ++ {0.0} {i.hn} {806.N} 120.10848 0.19889 0.36364 ++ {0.0} {i.n} 0.0 6.3963 1 {} 0 64 {893.H} 7.80953 0.04189 0.07965 ++ {0.0} {i.hn} {893.N} 120.02838 0.25008 0.46593 ++ {0.0} {i.n} 0.0 7.3528 1 {} 0 65 {885.H} 7.59588 0.03616 0.07634 ++ {0.0} {i.hn} {885.N} 119.86911 0.33897 0.47282 ++ {0.0} {i.n} 0.0 5.3116 1 {} 0 66 {810.H} 7.60370 0.04408 0.09699 ++ {0.0} {i.hn} {810.N} 119.28675 0.33117 0.46037 ++ {0.0} {i.n} 0.0 5.4164 1 {} 0 67 {886.H} 7.17045 0.03638 0.09639 ++ {0.0} {i.hn} {886.N} 120.13679 0.25473 0.47258 ++ {0.0} {i.n} 0.0 4.3991 1 {} 0 68 {859.H} 6.53364 0.03766 0.07811 ++ {0.0} {i.hn} {859.N} 125.37622 0.29905 0.58414 ++ {0.0} {i.n} 0.0 2.6727 1 {} 0 69 {797.H} 6.85295 0.04142 0.08348 ++ {0.0} {i.hn} {797.N} 121.61040 0.18319 0.45245 ++ {0.0} {i.n} 0.0 9.7888 1 {} 0 70 {845.H} 6.67859 0.02749 0.06591 ++ {0.0} {i.hn} {845.N} 120.06940 0.17986 0.42666 ++ {0.0} {i.n} 0.0 5.7535 1 {} 0 71 {809.H} 6.41419 0.03657 0.08970 ++ {0.0} {i.hn} {809.N} 116.61086 0.21827 0.46024 ++ {0.0} {i.n} 0.0 4.3700 1 {} 0 72 {892.H} 7.68080 0.03259 0.08463 ++ {0.0} {i.hn} {892.N} 118.06158 0.17845 0.42944 ++ {0.0} {i.n} 0.0 6.2472 1 {} 0 73 {818.H} 7.82339 0.03372 0.08070 ++ {0.0} {i.hn} {818.N} 118.28316 0.29343 0.47624 ++ {0.0} {i.n} 0.0 7.3659 1 {} 0 74 {817.H} 7.81754 0.05231 0.10498 ++ {0.0} {i.hn} {817.N} 117.54372 0.29820 0.56202 ++ {0.0} {i.n} 0.0 5.9208 1 {} 0 75 {873.H} 7.87412 0.05870 0.07965 ++ {0.0} {i.hn} {873.N} 117.32909 0.19116 0.62710 ++ {0.0} {i.n} 0.0 4.0739 1 {} 0 76 {889.H} 7.89057 0.02992 0.09328 ++ {0.0} {i.hn} {889.N} 117.88950 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 77 {795.H} 7.89537 0.02992 0.09328 ++ {0.0} {i.hn} {795.N} 118.16720 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 78 {835.H} 8.16868 0.02992 0.09328 ++ {0.0} {i.hn} {835.N} 116.73602 0.20753 0.44588 ++ {0.0} {i.n} 0.0 7.9124 1 {} 0 79 {884.H} 8.37730 0.03272 0.08830 ++ {0.0} {i.hn} {884.N} 115.55299 0.19676 0.46114 ++ {0.0} {i.n} 0.0 5.5969 1 {} 0 80 {848.H} 8.57551 0.02995 0.08202 ++ {0.0} {i.hn} {848.N} 116.11256 0.25434 0.49699 ++ {0.0} {i.n} 0.0 6.9743 1 {} 0 81 {868.H} 8.59410 0.03393 0.07649 ++ {0.0} {i.hn} {868.N} 115.35622 0.27780 0.46339 ++ {0.0} {i.n} 0.0 6.2873 1 {} 0 82 {821.H} 8.80444 0.04510 0.09037 ++ {0.0} {i.hn} {821.N} 116.25394 0.28059 0.48561 ++ {0.0} {i.n} 0.0 5.6447 1 {} 0 83 {881.H} 9.13998 0.04215 0.09004 ++ {0.0} {i.hn} {881.N} 116.00942 0.26370 0.45786 ++ {0.0} {i.n} 0.0 3.1106 1 {} 0 84 {847.H} 8.60341 0.03536 0.08087 ++ {0.0} {i.hn} {847.N} 112.56904 0.21806 0.42427 ++ {0.0} {i.n} 0.0 3.6188 1 {} 0 85 {833.H} 8.54704 0.03881 0.08975 ++ {0.0} {i.hn} {833.N} 112.02303 0.19971 0.43731 ++ {0.0} {i.n} 0.0 4.1307 1 {} 0 86 {784.H} 8.61257 0.02336 0.05899 ++ {0.0} {i.hn} {784.N} 111.07722 0.16553 0.42104 ++ {0.0} {i.n} 0.0 18.8200 1 {} 0 87 {901.H} 8.44996 0.02959 0.06596 ++ {0.0} {i.hn} {901.N} 111.11493 0.22954 0.46533 ++ {0.0} {i.n} 0.0 20.8923 1 {} 0 88 {899.H} 8.37660 0.02891 0.06885 ++ {0.0} {i.hn} {899.N} 109.27750 0.15984 0.41433 ++ {0.0} {i.n} 0.0 15.0081 1 {} 0 89 {840.H} 8.60989 0.03396 0.08098 ++ {0.0} {i.hn} {840.N} 107.81763 0.20851 0.47140 ++ {0.0} {i.n} 0.0 5.9272 1 {} 0 90 {897.H} 7.78522 0.02939 0.07541 ++ {0.0} {i.hn} {897.N} 114.06554 0.16075 0.41239 ++ {0.0} {i.n} 0.0 10.8663 1 {} 0 91 {834.H} 8.05734 0.03259 0.07872 ++ {0.0} {i.hn} {834.N} 114.81585 0.16963 0.43637 ++ {0.0} {i.n} 0.0 6.6729 1 {} 0 92 {802.H} 7.44439 0.03073 0.06948 ++ {0.0} {i.hn} {802.N} 114.49454 0.31083 0.50578 ++ {0.0} {i.n} 0.0 9.6055 1 {} 0 93 {794.H} 7.42421 0.03964 0.08220 ++ {0.0} {i.hn} {794.N} 113.46033 0.21166 0.44539 ++ {0.0} {i.n} 0.0 3.4988 1 {} 0 94 {819.H} 7.24348 0.03678 0.08411 ++ {0.0} {i.hn} {819.N} 113.42591 0.18334 0.42311 ++ {0.0} {i.n} 0.0 5.7299 1 {} 0 95 {874.H} 7.08992 0.03102 0.06287 ++ {0.0} {i.hn} {874.N} 114.43413 0.18407 0.42902 ++ {0.0} {i.n} 0.0 4.5096 1 {} 0 96 {844.H} 7.14167 0.03399 0.07019 ++ {0.0} {i.hn} {844.N} 114.72797 0.20363 0.45180 ++ {0.0} {i.n} 0.0 6.7307 1 {} 0 97 {796.H} 7.16294 0.03803 0.08667 ++ {0.0} {i.hn} {796.N} 115.26844 0.23448 0.45999 ++ {0.0} {i.n} 0.0 6.1038 1 {} 0 98 {872.H} 7.29865 0.04026 0.08677 ++ {0.0} {i.hn} {872.N} 115.62057 0.27852 0.49440 ++ {0.0} {i.n} 0.0 5.1232 1 {} 0 99 {820.H} 7.43721 0.03463 0.08768 ++ {0.0} {i.hn} {820.N} 115.69109 0.21352 0.42337 ++ {0.0} {i.n} 0.0 5.1966 1 {} 0 100 {888.H} 7.63423 0.05259 0.10058 ++ {0.0} {i.hn} {888.N} 116.90649 0.28794 0.67342 ++ {0.0} {i.n} 0.0 8.2376 1 {} 0 101 {808.H} 7.65637 0.03094 0.06815 ++ {0.0} {i.hn} {808.N} 111.47408 0.23923 0.49359 ++ {0.0} {i.n} 0.0 6.3462 1 {} 0 102 {863.H} 7.83330 0.04379 0.06663 ++ {0.0} {i.hn} {863.N} 111.59668 0.33236 0.51784 ++ {0.0} {i.n} 0.0 1.7012 1 {} 0 103 {894.H} 7.73501 0.03259 0.07068 ++ {0.0} {i.hn} {894.N} 109.84048 0.23449 0.49524 ++ {0.0} {i.n} 0.0 5.1257 1 {} 0 104 {850.H} 7.49205 0.03527 0.06950 ++ {0.0} {i.hn} {850.N} 107.95338 0.19123 0.44531 ++ {0.0} {i.n} 0.0 12.4754 1 {} 0 105 {841.H} 7.90345 0.03584 0.08056 ++ {0.0} {i.hn} {841.N} 108.12000 0.22479 0.47502 ++ {0.0} {i.n} 0.0 7.2994 1 {} 0 106 {860.H} 7.75382 0.05017 0.09443 ++ {0.0} {i.hn} {860.N} 107.21230 0.23929 0.45274 ++ {0.0} {i.n} 0.0 3.1307 1 {} 0 107 {832.H} 8.37794 0.04072 0.08583 ++ {0.0} {i.hn} {832.N} 103.14806 0.18537 0.42460 ++ {0.0} {i.n} 0.0 3.5624 1 {} 0 108 {805.H} 6.85923 0.03043 0.06675 ++ {0.0} {i.hn} {805.N} 99.72155 0.20928 0.46709 ++ {0.0} {i.n} 0.0 7.1768 1 {} 0 109 {831.H} 8.01009 0.04040 0.09057 ++ {0.0} {i.hn} {831.N} 114.77855 0.30227 0.49315 ++ {0.0} {i.n} 0.0 8.4683 1 {} 0 110 {821.HD21} 7.90609 0.02808 0.05419 ++ {0.0} {} {821.ND2} 115.90096 0.23198 0.45834 ++ {0.0} {} 0.0 4.0682 0 {} 0 111 {821.HD22} 7.25197 0.03473 0.06761 ++ {0.0} {} {821.ND2} 115.90350 0.35260 0.49432 ++ {0.0} {} 0.0 4.5244 0 {} 0 112 {791.HD22} 7.00378 0.03301 0.06411 ++ {0.0} {} {791.ND2} 114.89596 0.20788 0.46388 ++ {0.0} {} 0.0 7.6571 0 {} 0 113 {791.HD21} 7.98067 0.04040 0.08174 ++ {0.0} {} {791.ND2} 114.88246 0.30227 0.48307 ++ {0.0} {} 0.0 8.4683 0 {} 0 114 {863.HD22} 6.95465 0.03912 0.06220 ++ {0.0} {} {863.ND2} 113.27176 0.16756 0.25721 ++ {0.0} {} 0.0 2.5854 0 {} 0 115 {863.HD21} 7.74443 0.02909 0.04519 ++ {0.0} {} {863.ND2} 113.27565 0.38202 0.52175 ++ {0.0} {} 0.0 3.0798 0 {} 0 116 {902.HE21} 7.60387 0.02107 0.04538 ++ {0.0} {} {902.NE2} 112.75161 0.19547 0.44663 ++ {0.0} {} 0.0 24.2418 0 {} 0 117 {786.HE21} 7.52685 0.02574 0.04548 ++ {0.0} {} {786.NE2} 112.73400 0.18854 0.41941 ++ {0.0} {} 0.0 24.4862 0 {} 0 118 {882.H} 7.37726 0.03940 0.06987 ++ {0.0} {i.hn} {882.N} 112.72485 0.22731 0.45922 ++ {0.0} {i.n} 0.0 7.1344 0 {} 0 119 {786.HE22} 6.95192 0.01727 0.04117 ++ {0.0} {} {786.NE2} 112.72875 0.20577 0.42787 ++ {0.0} {} 0.0 19.7642 0 {} 0 120 {849.HD22} 6.92642 0.02582 0.05357 ++ {0.0} {} {849.ND2} 112.44007 0.15918 0.38480 ++ {0.0} {} 0.0 10.5616 0 {} 0 121 {849.HD21} 7.56521 0.01986 0.04170 ++ {0.0} {} {849.ND2} 112.44408 0.13135 0.25020 ++ {0.0} {} 0.0 11.9406 0 {} 0 122 {873.HD22} 6.37401 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 123 {873.HD21} 7.69080 0.05262 0.06156 ++ {0.0} {} {873.ND2} 111.31705 0.23581 0.30061 ++ {0.0} {} 0.0 0.9654 0 {} 0 124 {829.HE21} 7.47154 0.02756 0.06257 ++ {0.0} {} {829.NE2} 110.74936 0.28983 0.46715 ++ {0.0} {} 0.0 9.2496 0 {} 0 125 {829.HE22} 6.76104 0.03177 0.07382 ++ {0.0} {} {829.NE2} 110.74956 0.29929 0.47562 ++ {0.0} {} 0.0 8.2523 0 {} 0 126 {814.HE21} 6.59422 0.03491 0.07739 ++ {0.0} {} {814.NE2} 109.00053 0.19550 0.45393 ++ {0.0} {} 0.0 4.9069 0 {} 0 127 {814.HE22} 6.12262 0.03232 0.08523 ++ {0.0} {} {814.NE2} 109.00735 0.19140 0.44534 ++ {0.0} {} 0.0 4.4421 0 {} 0 128 {794.HE21} 6.65792 0.03025 0.07686 ++ {0.0} {} {794.NE2} 108.59595 0.23614 0.45679 ++ {0.0} {} 0.0 6.1923 0 {} 0 129 {794.HE22} 5.82384 0.02746 0.06216 ++ {0.0} {} {794.NE2} 108.59918 0.23139 0.43518 ++ {0.0} {} 0.0 6.0069 0 {} 0 130 {902.HE22} 6.83773 0.01979 0.04485 ++ {0.0} {} {902.NE2} 112.77504 0.18999 0.48171 ++ {0.0} {} 0.0 21.6652 0 {} 0 131 {852.HE21} 7.70897 0.03204 0.06127 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.49897 ++ {0.0} {} 0.0 6.3598 0 {} 0 132 {808.HE22} 7.24972 0.03726 0.04970 ++ {0.0} {} {808.NE2} 111.66554 0.45069 0.54484 ++ {0.0} {} 0.0 1.1402 0 {} 0 133 {808.HE21} 8.28333 0.03384 0.04234 ++ {0.0} {} {808.NE2} 111.65093 0.30837 0.47245 ++ {0.0} {} 0.0 0.9584 0 {} 0 134 {852.HE22} 6.81480 0.03204 0.05971 ++ {0.0} {} {852.NE2} 112.90349 0.18662 0.48587 ++ {0.0} {} 0.0 6.3598 0 {} 0 135 {885.HE22} 7.32461 0.03372 0.06082 ++ {0.0} {} {885.NE2} 112.51223 0.38442 0.58331 ++ {0.0} {} 0.0 1.8162 0 {} 0 136 {864.HE1} 10.36134 0.04186 0.04334 ++ {0.0} {} {864.NE1} 129.30226 0.24680 0.25758 ++ {0.0} {} 0.0 4.5425 0 {} 0 137 {811.HE1} 10.12446 0.03287 0.04479 ++ {0.0} {} {811.NE1} 128.53400 0.24270 0.35290 ++ {0.0} {} 0.0 7.1709 0 {} 0 138 {813.HE1} 9.93030 0.04069 0.04981 ++ {0.0} {} {813.NE1} 126.16018 0.26746 0.33269 ++ {0.0} {} 0.0 5.9171 0 {} 0 139 {793.HE1} 5.49595 0.03755 0.02446 ++ {0.0} {} {793.NE1} 119.41685 0.19969 0.12532 ++ {0.0} {} 0.0 3.1586 0 {} 0 140 {827.H} 8.72090 0.03973 0.08761 ++ {0.0} {i.hn} {827.N} 123.14143 0.31217 0.72790 ++ {0.0} {i.n} 0.0 7.3603 0 {} 0 141 {865.H} 8.76290 0.03973 0.05779 ++ {0.0} {i.hn} {865.N} 123.14143 0.31217 0.42276 ++ {0.0} {i.n} 0.0 7.3603 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 7000 Hz . . . . . . 27477 1 2 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_hnco _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hnco _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 12 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hnco.nv 3061.7199707 3770.08691406 1949.98303223 599.293029785 150.718002319 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35265 0.04031 0.09155 ++ {0.0} {i.hn} {875.C} 173.11197 0.63353 1.19999 ++ {0.0} {i-1.c} {876.N} 130.04533 0.48998 0.93183 ++ {0.0} {i.n} 0.0 12.7560 1 {} 0 1 {875.H} 9.11823 0.03971 0.09720 ++ {0.0} {i.hn} {874.c} 173.96931 0.62562 1.14597 ++ {0.0} {i-1.c} {875.N} 129.52251 0.48644 0.90900 ++ {0.0} {i.n} 0.0 9.5424 1 {} 0 2 {857.H} 9.43369 0.04515 0.11644 ++ {0.0} {i.hn} {856.C} 174.59760 0.62724 1.18437 ++ {0.0} {i-1.c} {857.N} 128.54782 0.49812 0.94710 ++ {0.0} {i.n} 0.0 12.7034 1 {} 0 3 {789.H} 9.21258 0.04536 0.17190 ++ {0.0} {i.hn} {788.C} 175.18594 0.61970 1.18441 ++ {0.0} {i-1.c} {789.N} 129.04117 0.48708 0.92974 ++ {0.0} {i.n} 0.0 13.7449 1 {} 0 4 {903.H} 8.12873 0.02771 0.05608 ++ {0.0} {i.hn} {902.c} 175.13696 0.61029 1.25249 ++ {0.0} {i-1.c} {903.N} 127.42080 0.49256 0.97896 ++ {0.0} {i.n} 0.0 100.3106 1 {} 0 5 {807.H} 9.10192 0.03806 0.10805 ++ {0.0} {i.hn} {806.C} 175.92801 0.62105 1.19536 ++ {0.0} {i-1.c} {807.N} 126.49580 0.48532 0.91217 ++ {0.0} {i.n} 0.0 10.4016 1 {} 0 6 {790.H} 8.76104 0.03588 0.08454 ++ {0.0} {i.hn} {789.C} 176.35260 0.66239 1.16982 ++ {0.0} {i-1.c} {790.N} 126.92197 0.50097 0.95381 ++ {0.0} {i.n} 0.0 13.0473 1 {} 0 7 {837.H} 8.28684 0.03946 0.07790 ++ {0.0} {i.hn} {836.C} 175.34393 0.60375 1.23707 ++ {0.0} {i-1.c} {837.N} 125.50468 0.48996 0.96229 ++ {0.0} {i.n} 0.0 34.8074 1 {} 0 8 {858.H} 7.20917 0.04153 0.08944 ++ {0.0} {i.hn} {857.C} 174.67886 0.67425 1.15814 ++ {0.0} {i-1.c} {858.N} 126.94855 0.49298 0.89513 ++ {0.0} {i.n} 0.0 6.8017 1 {} 0 9 {859.H} 6.53597 0.04214 0.06071 ++ {0.0} {i.hn} {858.C} 175.04872 0.59245 0.89587 ++ {0.0} {i-1.c} {859.N} 125.46337 0.48989 0.80248 ++ {0.0} {i.n} 0.0 3.4628 1 {} 0 10 {877.H} 9.01303 0.03631 0.08332 ++ {0.0} {i.hn} {876.C} 173.98463 0.63290 1.16314 ++ {0.0} {i-1.c} {877.N} 127.07333 0.48925 0.91182 ++ {0.0} {i.n} 0.0 9.1948 1 {} 0 11 {853.H} 8.51944 0.04144 0.09339 ++ {0.0} {i.hn} {852.C} 173.15425 0.67958 1.24033 ++ {0.0} {i-1.c} {853.N} 127.00325 0.48650 0.94020 ++ {0.0} {i.n} 0.0 18.5881 1 {} 0 12 {843.H} 9.36068 0.04010 0.07745 ++ {0.0} {i.hn} {842.C} 178.56737 0.60847 1.25131 ++ {0.0} {i-1.c} {843.N} 123.67332 0.50052 0.95936 ++ {0.0} {i.n} 0.0 15.0453 1 {} 0 13 {846.H} 9.03297 0.04210 0.09702 ++ {0.0} {i.hn} {845.C} 176.66687 0.60859 1.16340 ++ {0.0} {i-1.c} {846.N} 123.55261 0.50065 0.96641 ++ {0.0} {i.n} 0.0 17.9887 1 {} 0 14 {852.H} 8.43276 0.03316 0.07902 ++ {0.0} {i.hn} {851.C} 176.94707 0.67244 1.19666 ++ {0.0} {i-1.c} {852.N} 125.25513 0.51714 0.97550 ++ {0.0} {i.n} 0.0 11.0254 1 {} 0 15 {788.H} 8.40233 0.03440 0.07620 ++ {0.0} {i.hn} {787.C} 176.26779 0.70421 1.25159 ++ {0.0} {i-1.c} {788.N} 124.20306 0.52099 1.21647 ++ {0.0} {i.n} 0.0 21.0905 1 {} 0 16 {880.H} 8.29521 0.03409 0.07490 ++ {0.0} {i.hn} {879.C} 175.22618 0.66833 1.19790 ++ {0.0} {i-1.c} {880.N} 123.98222 0.51442 0.98385 ++ {0.0} {i.n} 0.0 14.3297 1 {} 0 17 {829.H} 8.78249 0.03360 0.08190 ++ {0.0} {i.hn} {828.C} 180.53502 0.63077 1.21192 ++ {0.0} {i-1.c} {829.N} 123.05381 0.49927 0.96796 ++ {0.0} {i.n} 0.0 20.4657 1 {} 0 18 {839.H} 8.68610 0.03563 0.08438 ++ {0.0} {i.hn} {838.C} 178.02074 0.63440 1.45068 ++ {0.0} {i-1.c} {839.N} 123.04510 0.49810 0.97687 ++ {0.0} {i.n} 0.0 32.2773 1 {} 0 19 {815.H} 8.74060 0.03954 0.07396 ++ {0.0} {i.hn} {814.C} 177.50128 0.63451 1.14972 ++ {0.0} {i-1.c} {815.N} 122.82761 0.49543 0.92451 ++ {0.0} {i.n} 0.0 9.3565 1 {} 0 20 {830.H} 8.82806 0.03933 0.09125 ++ {0.0} {i.hn} {829.C} 178.63937 0.64534 1.20651 ++ {0.0} {i-1.c} {830.N} 122.51157 0.48625 0.94155 ++ {0.0} {i.n} 0.0 19.6820 1 {} 0 21 {812.H} 8.46765 0.03225 0.07709 ++ {0.0} {i.hn} {811.C} 177.21988 0.63923 1.21763 ++ {0.0} {i-1.c} {812.N} 122.51347 0.48952 0.94736 ++ {0.0} {i.n} 0.0 19.3652 1 {} 0 22 {792.H} 7.86396 0.03280 0.07884 ++ {0.0} {i.hn} {791.C} 177.37854 0.66292 1.18245 ++ {0.0} {i-1.c} {792.N} 122.08699 0.50107 0.94992 ++ {0.0} {i.n} 0.0 12.0258 1 {} 0 23 {854.H} 9.40451 0.04263 0.10283 ++ {0.0} {i.hn} {853.C} 176.00896 0.65604 1.17467 ++ {0.0} {i-1.c} {854.N} 123.01246 0.48500 0.91759 ++ {0.0} {i.n} 0.0 11.5982 1 {} 0 24 {800.H} 9.12290 0.03844 0.08852 ++ {0.0} {i.hn} {799.c} 176.08629 0.61991 1.14823 ++ {0.0} {i-1.c} {800.N} 122.97741 0.49685 0.94751 ++ {0.0} {i.n} 0.0 13.4789 1 {} 0 25 {786.H} 8.42510 0.03034 0.06196 ++ {0.0} {i.hn} {785.C} 175.88266 0.59857 1.23918 ++ {0.0} {i-1.c} {786.N} 122.18848 0.51262 1.90058 ++ {0.0} {i.n} 0.0 65.6361 1 {} 0 26 {787.H} 8.38190 0.02761 0.06070 ++ {0.0} {i.hn} {786.C} 175.31818 0.71540 1.35089 ++ {0.0} {i-1.c} {787.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 27 {855.H} 8.48531 0.03559 0.09487 ++ {0.0} {i.hn} {854.C} 173.77277 0.62290 1.23601 ++ {0.0} {i-1.c} {855.N} 121.54146 0.49466 0.95425 ++ {0.0} {i.n} 0.0 17.6808 1 {} 0 28 {799.H} 8.33231 0.03640 0.09090 ++ {0.0} {i.hn} {798.c} 173.70865 0.65245 1.26129 ++ {0.0} {i-1.c} {799.N} 121.52744 0.50231 0.97938 ++ {0.0} {i.n} 0.0 24.9461 1 {} 0 29 {797.H} 6.85738 0.03014 0.06728 ++ {0.0} {i.hn} {796.C} 172.47345 0.63246 1.32678 ++ {0.0} {i-1.c} {797.N} 121.53509 0.49617 0.97750 ++ {0.0} {i.n} 0.0 41.8997 1 {} 0 30 {883.H} 7.75378 0.03702 0.08681 ++ {0.0} {i.hn} {882.C} 172.14020 0.64605 1.23730 ++ {0.0} {i-1.c} {883.N} 122.01264 0.48211 0.93566 ++ {0.0} {i.n} 0.0 21.1524 1 {} 0 31 {811.H} 8.64905 0.03202 0.07703 ++ {0.0} {i.hn} {810.c} 181.12576 0.62899 1.17140 ++ {0.0} {i-1.c} {811.N} 119.49619 0.48615 0.94375 ++ {0.0} {i.n} 0.0 21.3363 1 {} 0 32 {824.H} 8.70070 0.03351 0.09779 ++ {0.0} {i.hn} {823.C} 179.03831 0.66572 1.25380 ++ {0.0} {i-1.c} {824.N} 120.02289 0.49694 0.96619 ++ {0.0} {i.n} 0.0 22.4827 1 {} 0 33 {823.H} 8.22095 0.03561 0.07878 ++ {0.0} {i.hn} {822.C} 179.48820 0.67348 1.19760 ++ {0.0} {i-1.c} {823.N} 120.35254 0.49848 0.95674 ++ {0.0} {i.n} 0.0 15.5287 1 {} 0 34 {890.H} 8.29917 0.03583 0.08911 ++ {0.0} {i.hn} {889.C} 179.18100 0.64481 1.19474 ++ {0.0} {i-1.c} {890.N} 119.46503 0.48911 0.94560 ++ {0.0} {i.n} 0.0 18.7875 1 {} 0 35 {804.H} 8.98469 0.03189 0.07520 ++ {0.0} {i.hn} {803.c} 178.02164 0.68228 1.22994 ++ {0.0} {i-1.c} {804.N} 119.59889 0.50684 0.97476 ++ {0.0} {i.n} 0.0 16.3200 1 {} 0 36 {828.H} 8.69639 0.03221 0.09423 ++ {0.0} {i.hn} {827.C} 178.08864 0.62422 1.16895 ++ {0.0} {i-1.c} {828.N} 121.01476 0.49003 0.95445 ++ {0.0} {i.n} 0.0 23.9750 1 {} 0 37 {826.H} 7.98158 0.03597 0.09206 ++ {0.0} {i.hn} {825.C} 178.69084 0.64626 1.22370 ++ {0.0} {i-1.c} {826.N} 120.01153 0.49246 0.96261 ++ {0.0} {i.n} 0.0 27.6575 1 {} 0 38 {893.H} 7.81192 0.03381 0.07578 ++ {0.0} {i.hn} {892.c} 177.81917 0.66125 1.25146 ++ {0.0} {i-1.c} {893.N} 120.01370 0.50319 0.98358 ++ {0.0} {i.n} 0.0 27.6565 1 {} 0 39 {885.H} 7.59843 0.04067 0.08984 ++ {0.0} {i.hn} {884.c} 178.67632 0.61943 1.18979 ++ {0.0} {i-1.c} {885.N} 119.97557 0.48460 0.93828 ++ {0.0} {i.n} 0.0 19.6426 1 {} 0 40 {798.H} 8.88252 0.03903 0.08615 ++ {0.0} {i.hn} {797.c} 176.70331 0.62024 1.15323 ++ {0.0} {i-1.c} {798.N} 120.62723 0.50939 0.96563 ++ {0.0} {i.n} 0.0 12.0109 1 {} 0 41 {822.H} 8.40198 0.03467 0.07737 ++ {0.0} {i.hn} {821.C} 177.07018 0.63952 1.25739 ++ {0.0} {i-1.c} {822.N} 119.49677 0.63724 1.90998 ++ {0.0} {i.n} 0.0 35.5101 1 {} 0 42 {895.H} 7.68822 0.03153 0.08795 ++ {0.0} {i.hn} {894.C} 176.88844 0.63735 1.24002 ++ {0.0} {i-1.c} {895.N} 120.96321 0.49240 0.95504 ++ {0.0} {i.n} 0.0 20.7340 1 {} 0 43 {886.H} 7.17189 0.04259 0.09484 ++ {0.0} {i.hn} {885.C} 176.10648 0.66222 1.22541 ++ {0.0} {i-1.c} {886.N} 120.03247 0.50152 0.96117 ++ {0.0} {i.n} 0.0 15.0090 1 {} 0 44 {900.H} 8.11292 0.02944 0.06164 ++ {0.0} {i.hn} {899.c} 174.14847 0.62166 1.20085 ++ {0.0} {i-1.c} {900.N} 120.02570 0.49550 0.98455 ++ {0.0} {i.n} 0.0 96.3475 1 {} 0 45 {806.H} 7.75305 0.03645 0.07826 ++ {0.0} {i.hn} {805.C} 175.53047 0.67777 1.28761 ++ {0.0} {i-1.c} {806.N} 120.02302 0.49605 0.97361 ++ {0.0} {i.n} 0.0 33.6281 1 {} 0 46 {845.H} 6.68163 0.02907 0.06788 ++ {0.0} {i.hn} {844.C} 175.10693 0.61966 1.23704 ++ {0.0} {i-1.c} {845.N} 120.02321 0.49512 0.96900 ++ {0.0} {i.n} 0.0 29.2187 1 {} 0 47 {803.H} 8.83101 0.03756 0.09216 ++ {0.0} {i.hn} {802.C} 173.91167 0.63222 1.19187 ++ {0.0} {i-1.c} {803.N} 120.90395 0.49129 0.93996 ++ {0.0} {i.n} 0.0 14.4475 1 {} 0 48 {785.H} 8.23659 0.02692 0.05529 ++ {0.0} {i.hn} {784.c} 173.99580 0.63045 1.27023 ++ {0.0} {i-1.c} {785.N} 120.01553 0.49900 0.99424 ++ {0.0} {i.n} 0.0 166.0110 1 {} 0 49 {836.H} 7.75099 0.02956 0.07041 ++ {0.0} {i.hn} {835.C} 172.93144 0.65089 1.26124 ++ {0.0} {i-1.c} {836.N} 120.95934 0.49054 0.96406 ++ {0.0} {i.n} 0.0 36.1156 1 {} 0 50 {856.H} 8.26155 0.03958 0.09476 ++ {0.0} {i.hn} {855.C} 172.31281 0.60818 1.19543 ++ {0.0} {i-1.c} {856.N} 119.50955 0.49711 0.95870 ++ {0.0} {i.n} 0.0 17.5359 1 {} 0 51 {791.H} 8.34841 0.03313 0.07336 ++ {0.0} {i.hn} {790.C} 179.07219 0.69517 0.99310 ++ {0.0} {i-1.c} {791.N} 118.00844 0.51257 1.21590 ++ {0.0} {i.n} 0.0 34.6818 1 {} 0 52 {889.H} 7.88986 0.03838 0.08020 ++ {0.0} {i.hn} {888.C} 179.72484 0.80002 1.36242 ++ {0.0} {i-1.c} {889.N} 117.95772 0.48528 0.93399 ++ {0.0} {i.n} 0.0 16.6245 1 {} 0 53 {795.H} 7.89862 0.03120 0.07332 ++ {0.0} {i.hn} {794.C} 179.17006 0.77001 1.44916 ++ {0.0} {i-1.c} {795.N} 118.02586 0.50041 0.96683 ++ {0.0} {i.n} 0.0 18.4539 1 {} 0 54 {892.H} 7.68077 0.03362 0.07914 ++ {0.0} {i.hn} {891.C} 179.22296 0.63415 1.19913 ++ {0.0} {i-1.c} {892.N} 118.01302 0.49843 0.97383 ++ {0.0} {i.n} 0.0 27.1273 1 {} 0 55 {870.H} 9.04341 0.03353 0.08828 ++ {0.0} {i.hn} {869.C} 177.26996 0.64061 1.15141 ++ {0.0} {i-1.c} {870.N} 119.13953 0.51116 0.97064 ++ {0.0} {i.n} 0.0 12.3950 1 {} 0 56 {825.H} 8.30112 0.03398 0.09774 ++ {0.0} {i.hn} {824.C} 178.39058 0.63933 1.24798 ++ {0.0} {i-1.c} {825.N} 118.01080 0.49614 0.96969 ++ {0.0} {i.n} 0.0 27.5175 1 {} 0 57 {871.H} 8.23048 0.03697 0.07923 ++ {0.0} {i.hn} {870.C} 177.70227 0.63092 1.25479 ++ {0.0} {i-1.c} {871.N} 118.00173 0.48744 0.95454 ++ {0.0} {i.n} 0.0 30.0345 1 {} 0 58 {818.H} 7.82853 0.03832 0.08081 ++ {0.0} {i.hn} {817.C} 177.34154 0.61000 1.26485 ++ {0.0} {i-1.c} {818.N} 118.37626 0.49535 0.95932 ++ {0.0} {i.n} 0.0 19.7790 1 {} 0 59 {817.H} 7.81990 0.03859 0.09785 ++ {0.0} {i.hn} {816.C} 177.31064 0.60369 1.17159 ++ {0.0} {i-1.c} {817.N} 117.58018 0.49722 0.97393 ++ {0.0} {i.n} 0.0 30.3758 1 {} 0 60 {896.H} 7.76656 0.03196 0.07230 ++ {0.0} {i.hn} {895.C} 177.40573 0.61792 1.19223 ++ {0.0} {i-1.c} {896.N} 119.05906 0.49848 0.97535 ++ {0.0} {i.n} 0.0 28.9219 1 {} 0 61 {810.H} 7.60632 0.03536 0.07449 ++ {0.0} {i.hn} {809.C} 177.31300 0.63822 1.18256 ++ {0.0} {i-1.c} {810.N} 119.22177 0.50479 0.95744 ++ {0.0} {i.n} 0.0 12.1318 1 {} 0 62 {862.H} 8.95334 0.03428 0.08584 ++ {0.0} {i.hn} {861.C} 176.56958 0.61673 1.17710 ++ {0.0} {i-1.c} {862.N} 117.53523 0.48519 0.93171 ++ {0.0} {i.n} 0.0 15.7252 1 {} 0 63 {816.H} 8.03204 0.03529 0.08708 ++ {0.0} {i.hn} {815.C} 176.44843 0.66167 1.23427 ++ {0.0} {i-1.c} {816.N} 117.94418 0.48815 0.94014 ++ {0.0} {i.n} 0.0 16.9207 1 {} 0 64 {813.H} 8.09284 0.04184 0.09672 ++ {0.0} {i.hn} {812.C} 176.25021 0.65832 1.24044 ++ {0.0} {i-1.c} {813.N} 117.46208 0.49451 0.95641 ++ {0.0} {i.n} 0.0 19.0115 1 {} 0 65 {842.H} 9.43863 0.03654 0.10037 ++ {0.0} {i.hn} {841.C} 174.25021 0.64035 1.22141 ++ {0.0} {i-1.c} {842.N} 118.99344 0.48391 0.93274 ++ {0.0} {i.n} 0.0 17.2875 1 {} 0 66 {887.H} 8.41196 0.04123 0.09739 ++ {0.0} {i.hn} {886.C} 176.84061 0.68601 1.15708 ++ {0.0} {i-1.c} {887.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 67 {849.H} 8.83759 0.03090 0.07512 ++ {0.0} {i.hn} {848.C} 175.52100 0.64006 1.28560 ++ {0.0} {i-1.c} {849.N} 117.96037 0.49863 0.97490 ++ {0.0} {i.n} 0.0 27.9501 1 {} 0 68 {867.H} 8.14508 0.03700 0.09098 ++ {0.0} {i.hn} {866.C} 175.03801 0.62959 1.18598 ++ {0.0} {i-1.c} {867.N} 117.70818 0.50554 0.95721 ++ {0.0} {i.n} 0.0 11.7626 1 {} 0 69 {869.H} 8.89689 0.04159 0.09802 ++ {0.0} {i.hn} {868.c} 173.49776 0.62741 1.20739 ++ {0.0} {i-1.c} {869.N} 118.53654 0.49617 0.95506 ++ {0.0} {i.n} 0.0 16.6776 1 {} 0 70 {873.H} 7.87919 0.03718 0.08130 ++ {0.0} {i.hn} {872.c} 173.21454 0.64968 1.24290 ++ {0.0} {i-1.c} {873.N} 117.43394 0.48753 0.93466 ++ {0.0} {i.n} 0.0 15.1259 1 {} 0 71 {796.H} 7.16645 0.04257 0.08241 ++ {0.0} {i.hn} {795.c} 177.41324 0.63873 1.15679 ++ {0.0} {i-1.c} {796.N} 115.28687 0.49791 0.94548 ++ {0.0} {i.n} 0.0 12.3964 1 {} 0 72 {881.H} 9.14110 0.04034 0.12574 ++ {0.0} {i.hn} {880.C} 176.15514 0.65683 1.17897 ++ {0.0} {i-1.c} {881.N} 116.00360 0.49550 0.94758 ++ {0.0} {i.n} 0.0 14.2998 1 {} 0 73 {821.H} 8.80679 0.03609 0.07923 ++ {0.0} {i.hn} {820.C} 176.69348 0.66454 1.16704 ++ {0.0} {i-1.c} {821.N} 116.19498 0.51309 0.97374 ++ {0.0} {i.n} 0.0 12.2595 1 {} 0 74 {884.H} 8.38071 0.03668 0.09857 ++ {0.0} {i.hn} {883.c} 175.87657 0.62188 1.31589 ++ {0.0} {i-1.c} {884.N} 115.50835 0.49212 0.96147 ++ {0.0} {i.n} 0.0 27.0894 1 {} 0 75 {888.H} 7.63891 0.03274 0.12066 ++ {0.0} {i.hn} {887.C} 176.91603 0.61454 1.21016 ++ {0.0} {i-1.c} {888.N} 116.99212 0.48298 0.94465 ++ {0.0} {i.n} 0.0 28.4031 1 {} 0 76 {809.H} 6.41800 0.03701 0.10826 ++ {0.0} {i.hn} {808.C} 177.01245 0.61806 1.17909 ++ {0.0} {i-1.c} {809.N} 116.51662 0.49348 0.94905 ++ {0.0} {i.n} 0.0 16.3179 1 {} 0 77 {848.H} 8.57831 0.03186 0.07813 ++ {0.0} {i.hn} {847.C} 175.14787 0.60491 1.24495 ++ {0.0} {i-1.c} {848.N} 116.02108 0.50135 0.98207 ++ {0.0} {i.n} 0.0 30.4517 1 {} 0 78 {820.H} 7.44065 0.03716 0.09658 ++ {0.0} {i.hn} {819.c} 174.08908 0.65219 1.29979 ++ {0.0} {i-1.c} {820.N} 115.56357 0.51691 1.00123 ++ {0.0} {i.n} 0.0 19.8779 1 {} 0 79 {872.H} 7.30345 0.04200 0.09272 ++ {0.0} {i.hn} {871.C} 174.39900 0.66539 1.25103 ++ {0.0} {i-1.c} {872.N} 115.52528 0.49806 0.96375 ++ {0.0} {i.n} 0.0 19.2891 1 {} 0 80 {868.H} 8.59482 0.03555 0.09224 ++ {0.0} {i.hn} {867.C} 173.60994 0.64627 1.26450 ++ {0.0} {i-1.c} {868.N} 115.44847 0.49105 0.95568 ++ {0.0} {i.n} 0.0 23.2988 1 {} 0 81 {835.H} 8.17081 0.03388 0.08340 ++ {0.0} {i.hn} {834.c} 170.72964 0.64341 1.24244 ++ {0.0} {i-1.c} {835.N} 116.61008 0.50399 0.97950 ++ {0.0} {i.n} 0.0 22.1801 1 {} 0 82 {844.H} 7.14635 0.03490 0.07642 ++ {0.0} {i.hn} {843.c} 178.79994 0.66375 1.19897 ++ {0.0} {i-1.c} {844.N} 114.61493 0.51031 0.98431 ++ {0.0} {i.n} 0.0 17.6110 1 {} 0 83 {794.H} 7.42856 0.04352 0.08899 ++ {0.0} {i.hn} {793.C} 177.56102 0.64730 1.16009 ++ {0.0} {i-1.c} {794.N} 113.48508 0.48520 0.91409 ++ {0.0} {i.n} 0.0 10.7997 1 {} 0 84 {819.H} 7.24772 0.03735 0.09039 ++ {0.0} {i.hn} {818.C} 177.88797 0.60820 1.20760 ++ {0.0} {i-1.c} {819.N} 113.48035 0.48680 0.95033 ++ {0.0} {i.n} 0.0 26.2289 1 {} 0 85 {897.H} 7.78718 0.03548 0.07615 ++ {0.0} {i.hn} {896.C} 176.89937 0.67920 1.29294 ++ {0.0} {i-1.c} {897.N} 114.00674 0.50288 0.99407 ++ {0.0} {i.n} 0.0 53.9633 1 {} 0 86 {834.H} 8.06086 0.03742 0.08292 ++ {0.0} {i.hn} {833.C} 173.29066 0.60199 1.17917 ++ {0.0} {i-1.c} {834.N} 114.91492 0.49342 0.95843 ++ {0.0} {i.n} 0.0 21.7565 1 {} 0 87 {802.H} 7.44578 0.03560 0.06984 ++ {0.0} {i.hn} {801.C} 172.58929 0.64649 1.31439 ++ {0.0} {i-1.c} {802.N} 114.49353 0.49149 0.97019 ++ {0.0} {i.n} 0.0 48.1074 1 {} 0 88 {874.H} 7.09158 0.03507 0.09723 ++ {0.0} {i.hn} {873.C} 171.75977 0.66789 1.25802 ++ {0.0} {i-1.c} {874.N} 114.48322 0.48251 0.93709 ++ {0.0} {i.n} 0.0 21.6472 1 {} 0 89 {847.H} 8.60697 0.04007 0.10044 ++ {0.0} {i.hn} {846.C} 177.32088 0.63786 1.16337 ++ {0.0} {i-1.c} {847.N} 112.49982 0.50346 0.97450 ++ {0.0} {i.n} 0.0 19.4622 1 {} 0 90 {833.H} 8.55081 0.03898 0.09070 ++ {0.0} {i.hn} {832.C} 177.04129 0.68095 1.25902 ++ {0.0} {i-1.c} {833.N} 111.99586 0.50504 0.97901 ++ {0.0} {i.n} 0.0 20.3747 1 {} 0 91 {808.H} 7.65727 0.03500 0.08566 ++ {0.0} {i.hn} {807.C} 176.44574 0.65298 1.23804 ++ {0.0} {i-1.c} {808.N} 111.47901 0.49187 0.96016 ++ {0.0} {i.n} 0.0 26.1439 1 {} 0 92 {863.H} 7.83068 0.04011 0.03818 ++ {0.0} {i.hn} {862.C} 173.61092 0.64336 0.62422 ++ {0.0} {i-1.c} {863.N} 111.52610 0.50498 0.48209 ++ {0.0} {i.n} 0.0 1.1989 1 {} 0 93 {894.H} 7.73861 0.03438 0.07749 ++ {0.0} {i.hn} {893.c} 179.61777 0.64487 1.19467 ++ {0.0} {i-1.c} {894.N} 109.91622 0.49792 0.95201 ++ {0.0} {i.n} 0.0 14.2385 1 {} 0 94 {901.H} 8.45202 0.03613 0.06754 ++ {0.0} {i.hn} {900.c} 176.47775 0.61115 1.24262 ++ {0.0} {i-1.c} {901.N} 111.01893 0.50368 0.99990 ++ {0.0} {i.n} 0.0 84.4558 1 {} 0 95 {899.H} 8.38090 0.03137 0.07350 ++ {0.0} {i.hn} {898.c} 176.89606 0.66900 1.26753 ++ {0.0} {i-1.c} {899.N} 109.39895 0.49124 0.97068 ++ {0.0} {i.n} 0.0 52.1270 1 {} 0 96 {784.H} 8.61362 0.03113 0.06612 ++ {0.0} {i.hn} {783.C} 174.95331 0.59108 1.21784 ++ {0.0} {i-1.c} {784.N} 110.99777 0.50013 0.99374 ++ {0.0} {i.n} 0.0 96.2438 1 {} 0 97 {840.H} 8.61085 0.03308 0.08500 ++ {0.0} {i.hn} {839.C} 177.63951 0.69604 1.25547 ++ {0.0} {i-1.c} {840.N} 107.92545 0.49075 0.94906 ++ {0.0} {i.n} 0.0 18.9641 1 {} 0 98 {841.H} 7.90672 0.03778 0.07958 ++ {0.0} {i.hn} {840.C} 174.81677 0.63256 1.26890 ++ {0.0} {i-1.c} {841.N} 108.00941 0.49926 0.97389 ++ {0.0} {i.n} 0.0 25.4008 1 {} 0 99 {850.H} 7.49779 0.03345 0.06875 ++ {0.0} {i.hn} {849.C} 174.50224 0.61830 1.26550 ++ {0.0} {i-1.c} {850.N} 107.96959 0.48843 0.96623 ++ {0.0} {i.n} 0.0 57.5390 1 {} 0 100 {860.H} 7.75613 0.04304 0.08922 ++ {0.0} {i.hn} {859.C} 173.75644 0.66378 1.13775 ++ {0.0} {i-1.c} {860.N} 107.11556 0.50412 0.92002 ++ {0.0} {i.n} 0.0 7.1619 1 {} 0 101 {832.H} 8.38213 0.03759 0.08361 ++ {0.0} {i.hn} {831.C} 174.39606 0.63117 1.15715 ++ {0.0} {i-1.c} {832.N} 103.02521 0.50679 0.95790 ++ {0.0} {i.n} 0.0 11.4078 1 {} 0 102 {805.H} 6.86143 0.03573 0.07552 ++ {0.0} {i.hn} {804.C} 175.38156 0.62103 1.21054 ++ {0.0} {i-1.c} {805.N} 99.78663 0.50330 0.96740 ++ {0.0} {i.n} 0.0 16.0910 1 {} 0 103 {898.H} 8.38846 0.02761 0.06070 ++ {0.0} {i.hn} {897.C} 174.64162 0.71540 1.35089 ++ {0.0} {i-1.c} {898.N} 122.96091 0.49603 0.98266 ++ {0.0} {i.n} 0.0 66.1541 1 {} 0 104 {814.H} 8.20341 0.03553 0.08086 ++ {0.0} {i.hn} {813.C} 178.90018 0.68222 1.26139 ++ {0.0} {i-1.c} {814.N} 122.54570 0.49735 0.96844 ++ {0.0} {i.n} 0.0 23.7256 1 {} 0 105 {902.H} 8.15783 0.02985 0.05822 ++ {0.0} {i.hn} {901.c} 173.82132 0.60785 1.26645 ++ {0.0} {i-1.c} {902.N} 120.01064 0.48983 0.97559 ++ {0.0} {i.n} 0.0 151.1316 1 {} 0 106 {801.H} 9.17285 0.04123 0.09739 ++ {0.0} {i.hn} {800.c} 175.18599 0.68601 1.15708 ++ {0.0} {i-1.c} {801.N} 119.01101 0.49518 0.92438 ++ {0.0} {i.n} 0.0 9.4065 1 {} 0 107 {882.H} 7.38115 0.03279 0.06596 ++ {0.0} {i.hn} {881.C} 176.12907 0.65050 1.13612 ++ {0.0} {i-1.c} {882.N} 112.61288 0.56444 1.04929 ++ {0.0} {i.n} 0.0 17.3603 0 {} 0 108 {} 7.53211 0.02476 0.04250 ++ {0.0} {} {} 180.48459 0.64648 1.16883 ++ {0.0} {} {} 112.19174 0.58971 1.44043 ++ {0.0} {} 0.0 7.8600 0 {} 0 109 {} 6.95385 0.02577 0.04715 ++ {0.0} {} {} 180.46642 0.65478 1.21869 ++ {0.0} {} {} 112.06744 0.59104 1.71841 ++ {0.0} {} 0.0 8.1190 0 {} 0 110 {} 6.66181 0.02940 0.05130 ++ {0.0} {} {} 179.85187 0.64762 1.14296 ++ {0.0} {} {} 107.99031 0.56341 1.09382 ++ {0.0} {} 0.0 5.7296 0 {} 0 111 {} 6.59446 0.02946 0.05129 ++ {0.0} {} {} 179.18501 0.65311 1.14321 ++ {0.0} {} {} 108.48268 0.52535 0.97058 ++ {0.0} {} 0.0 5.2598 0 {} 0 112 {} 7.47478 0.02762 0.04674 ++ {0.0} {} {} 179.00517 0.64481 1.09266 ++ {0.0} {} {} 110.28745 0.54280 0.99719 ++ {0.0} {} 0.0 4.9244 0 {} 0 113 {} 6.37928 0.03213 0.04263 ++ {0.0} {} {} 175.73177 0.63669 0.78518 ++ {0.0} {} {} 110.82578 0.55381 0.73911 ++ {0.0} {} 0.0 1.2054 0 {} 0 114 {} 7.25419 0.03055 0.04446 ++ {0.0} {} {} 179.92079 0.70260 1.04457 ++ {0.0} {} {} 111.01956 0.59466 0.97606 ++ {0.0} {} 0.0 2.2366 0 {} 0 115 {} 6.93193 0.02556 0.04795 ++ {0.0} {} {} 177.75606 0.64638 1.19272 ++ {0.0} {} {} 111.95167 0.55179 1.05666 ++ {0.0} {} 0.0 9.4332 0 {} 0 116 {} 7.32681 0.02711 0.04212 ++ {0.0} {} {} 178.71922 0.64402 0.99337 ++ {0.0} {} {} 111.99153 0.51188 0.87338 ++ {0.0} {} 0.0 2.7300 0 {} 0 117 {} 7.60667 0.02529 0.04473 ++ {0.0} {} {} 180.67694 0.63434 1.15367 ++ {0.0} {} {} 112.30793 0.50364 0.95942 ++ {0.0} {} 0.0 8.4394 0 {} 0 118 {} 7.71339 0.02724 0.04758 ++ {0.0} {} {} 179.97694 0.68236 1.23396 ++ {0.0} {} {} 112.46563 0.55749 1.04160 ++ {0.0} {} 0.0 6.0935 0 {} 0 119 {} 6.93193 0.02556 0.04264 ++ {0.0} {} {} 177.75606 0.64638 1.03084 ++ {0.0} {} {} 111.95167 0.55179 0.96040 ++ {0.0} {} 0.0 9.4332 0 {} 0 120 {} 7.74573 0.02679 0.02815 ++ {0.0} {} {} 178.12666 0.65967 0.68857 ++ {0.0} {} {} 112.85077 0.54002 0.57491 ++ {0.0} {} 0.0 2.6167 0 {} 0 121 {} 7.99261 0.04810 0.07175 ++ {0.0} {} {} 176.39833 0.66619 1.12004 ++ {0.0} {} {} 114.58028 0.59151 1.05817 ++ {0.0} {} 0.0 11.5962 0 {} 0 122 {821.HD22} 7.25724 0.02953 0.04207 ++ {0.0} {} {821.CG} 176.11397 0.65483 0.91112 ++ {0.0} {} {821.ND2} 115.44750 0.54214 0.82065 ++ {0.0} {} 0.0 5.0335 0 {} 0 123 {} 7.01070 0.02768 0.04204 ++ {0.0} {} {} 176.42763 0.65158 0.95701 ++ {0.0} {} {} 114.43369 0.56620 0.92098 ++ {0.0} {} 0.0 6.5552 0 {} 0 124 {793.H} 7.74656 0.03515 0.04531 ++ {0.0} {i.hn} {792.C} 177.30573 0.65177 0.82121 ++ {0.0} {i-1.c} {793.N} 119.05906 0.54832 0.75091 ++ {0.0} {i.n} 0.0 28.9219 0 {} 0 125 {827.H} 8.70821 0.03682 0.10646 ++ {0.0} {i.hn} {826.C} 179.16637 0.64386 1.34681 ++ {0.0} {i-1.c} {827.N} 123.05278 0.54837 1.07248 ++ {0.0} {i.n} 0.0 18.1338 0 {} 0 126 {865.H} 8.77047 0.05410 0.19440 ++ {0.0} {i.hn} {864.C} 176.82703 0.71600 1.68407 ++ {0.0} {i-1.c} {865.N} 123.02068 0.49390 0.94291 ++ {0.0} {i.n} 0.0 8.8228 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 7000 Hz . . . . . . 27477 2 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 2 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_hncaco _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncaco _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 13 _Spectral_peak_list.Experiment_name '3D HN(CA)CO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncaco.nv 3061.7199707 3770.10009766 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {903.H} 8.12950 0.02917 0.05282 ++ {0.0} {i.hn} {903.C} 181.16055 0.57003 1.05236 ++ {0.0} {i.c} {903.N} 127.44682 0.49923 0.95676 ++ {0.0} {i.n} 0.0 13.8410 1 {} 0 1 {857.H} 9.43638 0.03992 0.05097 ++ {0.0} {i.hn} {857.C} 174.64610 0.65166 0.84787 ++ {0.0} {i.c} {857.N} 128.53401 0.50464 0.69813 ++ {0.0} {i.n} 0.0 1.8749 1 {} 0 2 {903.H} 8.13161 0.02682 0.04862 ++ {0.0} {i.hn} {902.C} 175.15048 0.59598 1.04349 ++ {0.0} {i-1.c} {903.N} 127.41598 0.47973 0.84265 ++ {0.0} {i.n} 0.0 4.7477 1 {} 0 3 {790.H} 8.76327 0.02756 0.03734 ++ {0.0} {i.hn} {790.C} 179.12091 0.67548 0.81127 ++ {0.0} {i.c} {790.N} 126.95852 0.48651 0.62693 ++ {0.0} {i.n} 0.0 1.6251 1 {} 0 4 {853.H} 8.51896 0.02663 0.03896 ++ {0.0} {i.hn} {853.C} 176.04005 0.65163 0.92776 ++ {0.0} {i.c} {853.N} 127.00516 0.48102 0.72215 ++ {0.0} {i.n} 0.0 2.3180 1 {} 0 5 {837.H} 8.28885 0.03271 0.05374 ++ {0.0} {i.hn} {837.C} 175.09984 0.66281 1.10481 ++ {0.0} {i.c} {837.N} 125.50327 0.48454 0.84090 ++ {0.0} {i.n} 0.0 4.3698 1 {} 0 6 {843.H} 9.35929 0.02992 0.04179 ++ {0.0} {i.hn} {843.C} 178.77255 0.66023 0.95019 ++ {0.0} {i.c} {843.N} 123.65488 0.50028 0.76241 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 7 {846.H} 9.03366 0.03499 0.04574 ++ {0.0} {i.hn} {846.c} 177.34608 0.77460 1.01429 ++ {0.0} {i.c} {846.N} 123.55804 0.47351 0.70202 ++ {0.0} {i.n} 0.0 2.2343 1 {} 0 8 {880.H} 8.29548 0.02929 0.04218 ++ {0.0} {i.hn} {880.c} 176.15846 0.66723 0.92519 ++ {0.0} {i.c} {880.N} 123.98853 0.46838 0.71259 ++ {0.0} {i.n} 0.0 2.4153 1 {} 0 9 {788.H} 8.40338 0.02450 0.03488 ++ {0.0} {i.hn} {788.C} 175.13802 0.63904 0.83428 ++ {0.0} {i.c} {788.N} 124.18850 0.62037 0.94843 ++ {0.0} {i.n} 0.0 2.4534 1 {} 0 10 {829.H} 8.78495 0.02919 0.04297 ++ {0.0} {i.hn} {829.C} 178.60249 0.57868 0.80372 ++ {0.0} {i-1,i.c} {829.N} 123.06736 0.46914 0.72984 ++ {0.0} {i.n} 0.0 2.6018 1 {} 0 11 {839.H} 8.68860 0.03132 0.06651 ++ {0.0} {i.hn} {839.C} 177.63139 0.73384 1.24761 ++ {0.0} {i.c} {839.N} 123.04977 0.47786 0.85610 ++ {0.0} {i.n} 0.0 5.5450 1 {} 0 12 {814.H} 8.20535 0.03411 0.04636 ++ {0.0} {i.hn} {814.C} 177.51698 0.61072 0.86139 ++ {0.0} {i-1,i.c} {814.N} 122.54699 0.50643 0.79982 ++ {0.0} {i.n} 0.0 2.7480 1 {} 0 13 {792.H} 7.87149 0.03341 0.04333 ++ {0.0} {i.hn} {792.C} 177.35139 0.49785 0.62117 ++ {0.0} {i.c} {792.N} 122.07059 0.51424 0.66350 ++ {0.0} {i.n} 0.0 1.6288 1 {} 0 14 {830.H} 8.82905 0.03798 0.05387 ++ {0.0} {i.hn} {830.C} 176.44802 0.55270 0.79194 ++ {0.0} {i.c} {830.N} 122.50072 0.46759 0.73399 ++ {0.0} {i.n} 0.0 2.6868 1 {} 0 15 {787.H} 8.38298 0.02601 0.04834 ++ {0.0} {i.hn} {787.C} 176.33333 0.76177 1.41699 ++ {0.0} {i.c} {787.N} 122.96251 0.51046 0.93495 ++ {0.0} {i.n} 0.0 6.8643 1 {} 0 16 {812.H} 8.46789 0.04515 0.05977 ++ {0.0} {i.hn} {812.C} 176.27711 0.63849 0.83901 ++ {0.0} {i-1,i.c} {812.N} 122.50071 0.46687 0.69658 ++ {0.0} {i.n} 0.0 2.2758 1 {} 0 17 {799.H} 8.33023 0.02767 0.04342 ++ {0.0} {i.hn} {799.c} 176.08324 0.60171 0.89799 ++ {0.0} {i.c} {799.N} 121.53654 0.47891 0.78638 ++ {0.0} {i.n} 0.0 3.2294 1 {} 0 18 {883.H} 7.75232 0.03033 0.03914 ++ {0.0} {i.hn} {883.C} 175.85730 0.42700 0.58191 ++ {0.0} {i.c} {883.N} 122.03490 0.45167 0.63266 ++ {0.0} {i.n} 0.0 1.9290 1 {} 0 19 {797.H} 6.86025 0.03183 0.05183 ++ {0.0} {i.hn} {797.C} 176.69769 0.62257 1.00240 ++ {0.0} {i-1,i.c} {797.N} 121.53462 0.49023 0.86659 ++ {0.0} {i.n} 0.0 4.9768 1 {} 0 20 {787.H} 8.38522 0.02439 0.04172 ++ {0.0} {i.hn} {786.C} 175.41718 0.58146 0.83065 ++ {0.0} {i-1,i.c} {787.N} 122.95428 0.47102 0.78025 ++ {0.0} {i.n} 0.0 3.3656 1 {} 0 21 {786.H} 8.42655 0.03232 0.05286 ++ {0.0} {i.hn} {789.C} 175.45990 0.76377 1.27026 ++ {0.0} {i.c} {786.N} 122.17809 0.52399 0.96465 ++ {0.0} {i.n} 0.0 7.2690 1 {} 0 22 {854.H} 9.40190 0.03249 0.03935 ++ {0.0} {i.hn} {854.C} 173.82106 0.57974 0.69777 ++ {0.0} {i.c} {854.N} 123.01527 0.46531 0.59178 ++ {0.0} {i.n} 0.0 1.5875 1 {} 0 23 {855.H} 8.48525 0.03561 0.04429 ++ {0.0} {i.hn} {855.C} 172.37482 0.60654 0.74834 ++ {0.0} {i.c} {855.N} 121.54447 0.43864 0.60509 ++ {0.0} {i.n} 0.0 1.8630 1 {} 0 24 {828.H} 8.69906 0.02917 0.04412 ++ {0.0} {i.hn} {828.C} 180.55424 0.62019 0.88395 ++ {0.0} {i-1,i.c} {828.N} 121.01857 0.52411 0.82998 ++ {0.0} {i.n} 0.0 2.7763 1 {} 0 25 {822.H} 8.39723 0.03089 0.05203 ++ {0.0} {i.hn} {821.C} 177.16377 0.59089 0.92469 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.85025 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 26 {823.H} 8.22385 0.03148 0.04248 ++ {0.0} {i.hn} {823.C} 179.06764 0.77315 0.96595 ++ {0.0} {i.c} {823.N} 120.21571 0.48081 0.68688 ++ {0.0} {i.n} 0.0 2.0232 1 {} 0 27 {890.H} 8.30052 0.02980 0.04869 ++ {0.0} {i.hn} {890.C} 178.93666 0.65767 0.96348 ++ {0.0} {i.c} {890.N} 119.45602 0.49459 0.79327 ++ {0.0} {i.n} 0.0 2.9186 1 {} 0 28 {826.H} 7.98207 0.03217 0.05060 ++ {0.0} {i.hn} {826.C} 179.12904 0.71907 1.10172 ++ {0.0} {i-1,i.c} {826.N} 120.01024 0.46497 0.80093 ++ {0.0} {i.n} 0.0 4.1665 1 {} 0 29 {893.H} 7.81320 0.02916 0.04753 ++ {0.0} {i.hn} {893.c} 179.64565 0.62539 0.99751 ++ {0.0} {i.c} {893.N} 120.02573 0.45408 0.76500 ++ {0.0} {i.n} 0.0 3.6667 1 {} 0 30 {824.H} 8.70157 0.03844 0.05415 ++ {0.0} {i.hn} {824.C} 178.41063 0.58545 0.87203 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.74897 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 31 {811.H} 8.65068 0.02972 0.05243 ++ {0.0} {i.hn} {811.C} 177.18727 0.59144 0.87431 ++ {0.0} {i.c} {811.N} 119.48426 0.47908 0.76828 ++ {0.0} {i.n} 0.0 2.9168 1 {} 0 32 {895.H} 7.68855 0.03292 0.05326 ++ {0.0} {i.hn} {895.C} 177.37888 0.70037 0.94379 ++ {0.0} {i.c} {895.N} 120.96404 0.55198 0.87628 ++ {0.0} {i.n} 0.0 2.8026 1 {} 0 33 {793.H} 7.73643 0.03505 0.04242 ++ {0.0} {i.hn} {793.C} 177.47313 0.77528 0.96144 ++ {0.0} {i.c} {793.N} 119.53191 0.56024 0.78415 ++ {0.0} {i.n} 0.0 1.9256 1 {} 0 34 {785.H} 8.23760 0.02874 0.05378 ++ {0.0} {i.hn} {785.C} 175.89268 0.60363 1.14430 ++ {0.0} {i.c} {785.N} 120.01591 0.50280 0.97545 ++ {0.0} {i.n} 0.0 19.2823 1 {} 0 35 {900.H} 8.11528 0.02650 0.05303 ++ {0.0} {i.hn} {900.C} 176.49265 0.62858 1.12588 ++ {0.0} {i.c} {900.N} 120.03001 0.49511 0.94438 ++ {0.0} {i.n} 0.0 12.4878 1 {} 0 36 {885.H} 7.59739 0.03312 0.04862 ++ {0.0} {i.hn} {885.C} 176.13623 0.62091 0.81571 ++ {0.0} {i.c} {885.N} 119.98495 0.52283 0.75264 ++ {0.0} {i.n} 0.0 2.0627 1 {} 0 37 {806.H} 7.75473 0.03001 0.05076 ++ {0.0} {i.hn} {806.C} 175.92776 0.66658 1.03292 ++ {0.0} {i.c} {806.N} 120.02864 0.48642 0.85607 ++ {0.0} {i.n} 0.0 4.8161 1 {} 0 38 {845.H} 6.68413 0.03325 0.05259 ++ {0.0} {i.hn} {845.c} 176.67764 0.60570 0.96979 ++ {0.0} {i-1,i.c} {845.N} 120.02998 0.50216 0.85658 ++ {0.0} {i.n} 0.0 3.9294 1 {} 0 39 {902.H} 8.16019 0.02635 0.05353 ++ {0.0} {i.hn} {902.c} 175.15688 0.59601 1.13599 ++ {0.0} {i.c} {902.N} 120.01297 0.49883 0.96329 ++ {0.0} {i.n} 0.0 16.7729 1 {} 0 40 {856.H} 8.26511 0.03907 0.04307 ++ {0.0} {i.hn} {856.C} 174.64958 0.61417 0.66408 ++ {0.0} {i.c} {856.N} 119.54578 0.49978 0.56289 ++ {0.0} {i.n} 0.0 1.3231 1 {} 0 41 {900.H} 8.11538 0.02406 0.03985 ++ {0.0} {i.hn} {899.C} 174.17303 0.58795 0.94925 ++ {0.0} {i-1.c} {900.N} 120.03090 0.48087 0.83211 ++ {0.0} {i.n} 0.0 4.2880 1 {} 0 42 {836.H} 7.75147 0.03201 0.05550 ++ {0.0} {i.hn} {836.C} 175.37729 0.64969 0.97133 ++ {0.0} {i-1,i.c} {836.N} 120.95171 0.46751 0.82806 ++ {0.0} {i.n} 0.0 5.0525 1 {} 0 43 {798.H} 8.88104 0.02917 0.03370 ++ {0.0} {i.hn} {798.c} 173.72989 0.59812 0.67015 ++ {0.0} {i.c} {798.N} 120.89380 0.44351 0.52641 ++ {0.0} {i.n} 0.0 1.4218 1 {} 0 44 {785.H} 8.23958 0.02462 0.04393 ++ {0.0} {i.hn} {784.C} 174.01932 0.57693 1.02292 ++ {0.0} {i-1.c} {785.N} 120.01602 0.50793 0.94727 ++ {0.0} {i.n} 0.0 8.5594 1 {} 0 45 {902.H} 8.16157 0.02606 0.04562 ++ {0.0} {i.hn} {901.C} 173.85451 0.63973 1.02532 ++ {0.0} {i-1.c} {902.N} 120.01873 0.50264 0.93429 ++ {0.0} {i.n} 0.0 8.1866 1 {} 0 46 {896.H} 7.76024 0.03356 0.04139 ++ {0.0} {i.hn} {895.C} 177.48219 0.63828 0.77163 ++ {0.0} {i-1,i.c} {896.N} 119.23787 0.47651 0.62003 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 47 {891.H} 8.36647 0.03502 0.05459 ++ {0.0} {i.hn} {891.C} 179.15860 0.58165 0.81471 ++ {0.0} {i.c} {891.N} 118.12517 0.50268 0.77630 ++ {0.0} {i.n} 0.0 2.5370 1 {} 0 48 {813.H} 8.09681 0.03858 0.05190 ++ {0.0} {i.hn} {813.C} 178.91409 0.55736 0.78577 ++ {0.0} {i-1,i.c} {813.N} 117.46294 0.46373 0.70850 ++ {0.0} {i.n} 0.0 2.4483 1 {} 0 49 {889.H} 7.89063 0.03745 0.05071 ++ {0.0} {i.hn} {889.C} 179.19586 0.57684 0.85819 ++ {0.0} {i.c} {889.N} 117.95872 0.51362 0.81516 ++ {0.0} {i.n} 0.0 2.7996 1 {} 0 50 {842.H} 9.44237 0.02550 0.03041 ++ {0.0} {i.hn} {842.C} 178.55898 0.60002 0.70736 ++ {0.0} {i.c} {842.N} 118.97530 0.46416 0.57959 ++ {0.0} {i.n} 0.0 1.5386 1 {} 0 51 {791.H} 8.34641 0.03528 0.05183 ++ {0.0} {i.hn} {791.C} 177.40819 0.56004 0.81096 ++ {0.0} {i.c} {791.N} 117.99535 0.44971 0.74430 ++ {0.0} {i.n} 0.0 3.3512 1 {} 0 52 {825.H} 8.30246 0.02705 0.04623 ++ {0.0} {i.hn} {825.C} 178.63445 0.67422 1.07924 ++ {0.0} {i.c} {825.N} 118.00938 0.48321 0.85025 ++ {0.0} {i.n} 0.0 4.8087 1 {} 0 53 {816.H} 8.03288 0.03461 0.04917 ++ {0.0} {i.hn} {815.C} 176.65077 0.63481 0.86267 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.78752 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 54 {818.H} 7.82748 0.03278 0.05176 ++ {0.0} {i.hn} {818.C} 177.83400 0.81512 1.19833 ++ {0.0} {i.c} {818.N} 118.41566 0.47008 0.77646 ++ {0.0} {i.n} 0.0 3.3198 1 {} 0 55 {889.H} 7.88803 0.03044 0.04324 ++ {0.0} {i.hn} {888.C} 179.72849 0.62299 0.86553 ++ {0.0} {i-1.c} {889.N} 118.02756 0.49418 0.75390 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 56 {817.H} 7.82054 0.02924 0.05196 ++ {0.0} {i.hn} {817.C} 177.32059 0.59975 0.94777 ++ {0.0} {i.c} {817.N} 117.52579 0.50322 0.88692 ++ {0.0} {i.n} 0.0 4.8673 1 {} 0 57 {892.H} 7.68176 0.03529 0.05209 ++ {0.0} {i.hn} {892.C} 177.81326 0.59865 0.92490 ++ {0.0} {i.c} {892.N} 118.02342 0.47092 0.80290 ++ {0.0} {i.n} 0.0 3.9182 1 {} 0 58 {887.H} 8.40921 0.03228 0.04949 ++ {0.0} {i.hn} {887.C} 176.90274 0.65308 0.97572 ++ {0.0} {i.c} {887.N} 119.05589 0.52772 0.88297 ++ {0.0} {i.n} 0.0 3.5372 1 {} 0 59 {896.H} 7.76317 0.02975 0.05106 ++ {0.0} {i.hn} {896.C} 176.95201 0.64959 0.96619 ++ {0.0} {i-1,i.c} {896.N} 119.03736 0.49531 0.86179 ++ {0.0} {i.n} 0.0 4.4450 1 {} 0 60 {849.H} 8.83733 0.02758 0.04275 ++ {0.0} {i.hn} {849.C} 174.53435 0.61580 0.92574 ++ {0.0} {i.c} {849.N} 117.96849 0.50181 0.79834 ++ {0.0} {i.n} 0.0 2.8259 1 {} 0 61 {871.H} 8.23298 0.02977 0.05179 ++ {0.0} {i.hn} {871.C} 174.41756 0.58962 0.97620 ++ {0.0} {i.c} {871.N} 118.00458 0.49388 0.86846 ++ {0.0} {i.n} 0.0 4.7856 1 {} 0 62 {888.H} 7.64029 0.03490 0.05366 ++ {0.0} {i.hn} {888.C} 179.79694 0.61200 0.95226 ++ {0.0} {i.c} {888.N} 116.99110 0.46996 0.79941 ++ {0.0} {i.n} 0.0 3.8665 1 {} 0 63 {884.H} 8.38314 0.02830 0.04466 ++ {0.0} {i.hn} {884.c} 178.69456 0.66631 0.96775 ++ {0.0} {i.c} {884.N} 115.50441 0.52734 0.86781 ++ {0.0} {i.n} 0.0 3.2623 1 {} 0 64 {809.H} 6.42054 0.02932 0.04333 ++ {0.0} {i.hn} {809.C} 177.23001 0.64199 0.86776 ++ {0.0} {i.c} {809.N} 116.51287 0.49782 0.76663 ++ {0.0} {i.n} 0.0 2.5130 1 {} 0 65 {881.H} 9.14283 0.03872 0.05209 ++ {0.0} {i.hn} {881.C} 176.19127 0.60035 0.78657 ++ {0.0} {i.c} {881.N} 116.01197 0.46815 0.69647 ++ {0.0} {i.n} 0.0 2.2567 1 {} 0 66 {821.H} 8.80666 0.03385 0.04222 ++ {0.0} {i.hn} {821.C} 176.98445 0.77655 1.03117 ++ {0.0} {i.c} {821.N} 116.12879 0.52513 0.72897 ++ {0.0} {i.n} 0.0 1.8895 1 {} 0 67 {820.H} 7.44413 0.02639 0.03889 ++ {0.0} {i.hn} {820.C} 176.71181 0.61872 0.87640 ++ {0.0} {i.c} {820.N} 115.53641 0.49960 0.76800 ++ {0.0} {i.n} 0.0 2.4981 1 {} 0 68 {848.H} 8.58000 0.02859 0.04605 ++ {0.0} {i.hn} {848.C} 175.36285 0.68955 1.00256 ++ {0.0} {i.c} {848.N} 116.02031 0.50177 0.80325 ++ {0.0} {i.n} 0.0 2.8961 1 {} 0 69 {868.H} 8.59685 0.03895 0.06245 ++ {0.0} {i.hn} {868.C} 173.51897 0.62521 0.94888 ++ {0.0} {i.c} {868.N} 115.44374 0.49430 0.82003 ++ {0.0} {i.n} 0.0 3.3899 1 {} 0 70 {835.H} 8.17353 0.02959 0.03966 ++ {0.0} {i.hn} {835.C} 172.96880 0.67646 0.85629 ++ {0.0} {i.c} {835.N} 116.58486 0.58269 0.84185 ++ {0.0} {i.n} 0.0 2.0820 1 {} 0 71 {872.H} 7.30540 0.03872 0.04954 ++ {0.0} {i.hn} {872.C} 173.22745 0.60004 0.75829 ++ {0.0} {i-1,i.c} {872.N} 115.52929 0.49842 0.70370 ++ {0.0} {i.n} 0.0 1.9655 1 {} 0 72 {835.H} 8.17181 0.02890 0.03370 ++ {0.0} {i.hn} {834.C} 170.77234 0.65826 0.75883 ++ {0.0} {i-1.c} {835.N} 116.58123 0.41082 0.50152 ++ {0.0} {i.n} 0.0 1.4836 1 {} 0 73 {897.H} 7.78666 0.02753 0.03985 ++ {0.0} {i.hn} {896.C} 176.89522 0.64218 0.85065 ++ {0.0} {i-1.c} {897.N} 114.01965 0.52408 0.77620 ++ {0.0} {i.n} 0.0 2.2277 1 {} 0 74 {831.H} 8.01288 0.03987 0.04576 ++ {0.0} {i.hn} {831.C} 174.40288 0.61501 0.74103 ++ {0.0} {i-1,i.c} {831.N} 114.65799 0.57822 0.74080 ++ {0.0} {i.n} 0.0 1.6082 1 {} 0 75 {897.H} 7.78867 0.03301 0.05549 ++ {0.0} {i.hn} {897.C} 174.74486 0.59895 1.00349 ++ {0.0} {i.c} {897.N} 114.01421 0.49058 0.89923 ++ {0.0} {i.n} 0.0 6.9225 1 {} 0 76 {819.H} 7.25055 0.03019 0.05252 ++ {0.0} {i.hn} {819.c} 174.09854 0.62856 1.00796 ++ {0.0} {i-1,i.c} {819.N} 113.48511 0.50756 0.87930 ++ {0.0} {i.n} 0.0 4.3202 1 {} 0 77 {844.H} 7.14183 0.02616 0.03083 ++ {0.0} {i.hn} {844.C} 175.13089 0.72074 0.83757 ++ {0.0} {i.c} {844.N} 114.87441 0.45174 0.55630 ++ {0.0} {i.n} 0.0 1.5042 1 {} 0 78 {802.H} 7.44948 0.02913 0.05425 ++ {0.0} {i.hn} {802.C} 173.92152 0.59325 0.96189 ++ {0.0} {i-1,i.c} {802.N} 114.48444 0.46180 0.82428 ++ {0.0} {i.n} 0.0 5.3752 1 {} 0 79 {874.H} 7.09311 0.03254 0.04777 ++ {0.0} {i.hn} {874.C} 173.98930 0.59978 0.86240 ++ {0.0} {i.c} {874.N} 114.48620 0.46544 0.72861 ++ {0.0} {i.n} 0.0 2.6600 1 {} 0 80 {834.H} 8.06228 0.03330 0.04865 ++ {0.0} {i.hn} {834.C} 170.74799 0.60797 0.86681 ++ {0.0} {i.c} {834.N} 114.90344 0.47986 0.75571 ++ {0.0} {i.n} 0.0 2.7192 1 {} 0 81 {808.H} 7.65777 0.03070 0.04577 ++ {0.0} {i.hn} {807.C} 176.51523 0.73312 1.06718 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.90009 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 82 {833.H} 8.55467 0.02974 0.04458 ++ {0.0} {i.hn} {833.c} 173.27512 0.56817 0.81087 ++ {0.0} {i-1,i.c} {833.N} 111.97670 0.49973 0.78010 ++ {0.0} {i.n} 0.0 2.6336 1 {} 0 83 {901.H} 8.45421 0.03187 0.05185 ++ {0.0} {i.hn} {900.C} 176.51874 0.53742 0.85404 ++ {0.0} {i-1.c} {901.N} 111.04314 0.46064 0.77821 ++ {0.0} {i.n} 0.0 3.7219 1 {} 0 84 {899.H} 8.38822 0.03302 0.04940 ++ {0.0} {i.hn} {898.C} 176.93207 0.62196 0.87227 ++ {0.0} {i-1.c} {899.N} 109.40022 0.53174 0.82322 ++ {0.0} {i.n} 0.0 2.5585 1 {} 0 85 {894.H} 7.73611 0.04081 0.04917 ++ {0.0} {i.hn} {894.C} 176.88957 0.62026 0.75441 ++ {0.0} {i.c} {894.N} 109.94102 0.56112 0.75187 ++ {0.0} {i.n} 0.0 1.7514 1 {} 0 86 {784.H} 8.61599 0.02622 0.04257 ++ {0.0} {i.hn} {783.C} 175.01369 0.59033 0.91331 ++ {0.0} {i-1,i.c} {784.N} 111.01061 0.55653 0.90185 ++ {0.0} {i.n} 0.0 3.0461 1 {} 0 87 {899.H} 8.38534 0.03093 0.05466 ++ {0.0} {i.hn} {899.C} 174.15602 0.61525 1.08555 ++ {0.0} {i.c} {899.N} 109.42992 0.49690 0.92085 ++ {0.0} {i.n} 0.0 7.8755 1 {} 0 88 {784.H} 8.61413 0.03322 0.05711 ++ {0.0} {i.hn} {784.c} 174.00842 0.60994 1.10320 ++ {0.0} {i-1,i.c} {784.N} 111.00056 0.50023 0.95480 ++ {0.0} {i.n} 0.0 12.6658 1 {} 0 89 {901.H} 8.45400 0.03087 0.05651 ++ {0.0} {i.hn} {901.C} 173.83678 0.61191 1.10847 ++ {0.0} {i.c} {901.N} 111.03249 0.50864 0.96216 ++ {0.0} {i.n} 0.0 10.6672 1 {} 0 90 {840.H} 8.61045 0.03745 0.04449 ++ {0.0} {i.hn} {840.C} 174.85002 0.57201 0.71135 ++ {0.0} {i.c} {840.N} 107.88040 0.51621 0.70677 ++ {0.0} {i.n} 0.0 1.8325 1 {} 0 91 {841.H} 7.90875 0.03464 0.05029 ++ {0.0} {i.hn} {841.C} 174.28595 0.64377 0.94242 ++ {0.0} {i-1,i.c} {841.N} 108.00718 0.50854 0.81814 ++ {0.0} {i.n} 0.0 2.9550 1 {} 0 92 {850.H} 7.50063 0.02757 0.04981 ++ {0.0} {i.hn} {850.C} 170.67723 0.62604 1.03199 ++ {0.0} {i-1,i.c} {850.N} 107.97289 0.48738 0.89219 ++ {0.0} {i.n} 0.0 6.8231 1 {} 0 93 {832.H} 8.38563 0.04068 0.04620 ++ {0.0} {i.hn} {832.C} 177.05215 0.63583 0.74375 ++ {0.0} {i-1,i.c} {832.N} 103.02943 0.49409 0.60130 ++ {0.0} {i.n} 0.0 1.4764 1 {} 0 94 {805.H} 6.86577 0.03681 0.05072 ++ {0.0} {i.hn} {805.C} 175.49997 0.61515 0.87446 ++ {0.0} {i.c} {805.N} 99.80114 0.50594 0.78754 ++ {0.0} {i.n} 0.0 2.6071 1 {} 0 95 {876.H} 9.36038 0.02080 0.02972 ++ {0.0} {i.hn} {875.c} 173.13301 0.23831 0.34044 ++ {0.0} {i-1.c} {876.N} 130.03989 0.45271 0.31054 ++ {0.0} {i.n} 0.0 0.5630 1 {} 0 96 {876.H} 9.36330 0.02743 0.02823 ++ {0.0} {i.hn} {876.C} 174.00941 0.52257 0.54135 ++ {0.0} {i.c} {876.N} 130.07124 0.42761 0.44593 ++ {0.0} {i.n} 0.0 0.7730 1 {} 0 97 {875.H} 9.12009 0.02918 0.03191 ++ {0.0} {i.hn} {875.c} 173.13223 0.57797 0.64746 ++ {0.0} {i.c} {875.N} 129.54216 0.49827 0.55770 ++ {0.0} {i.n} 0.0 0.8401 1 {} 0 98 {875.H} 9.11069 0.01468 0.02097 ++ {0.0} {i.hn} {874.C} 173.96736 0.22409 0.32014 ++ {0.0} {i-1.c} {875.N} 129.43419 0.56617 0.33403 ++ {0.0} {i.n} 0.0 0.5247 1 {} 0 99 {789.H} 9.21774 0.03247 0.03859 ++ {0.0} {i.hn} {788.C} 175.26855 0.48080 0.56317 ++ {0.0} {i-1,i.c} {789.N} 129.03506 0.50699 0.65182 ++ {0.0} {i.n} 0.0 1.0357 1 {} 0 100 {789.H} 9.21090 0.04304 0.05083 ++ {0.0} {i.hn} {789.C} 176.40671 0.54780 0.64562 ++ {0.0} {i-1,i.c} {789.N} 129.03412 0.43597 0.55938 ++ {0.0} {i.n} 0.0 1.0320 1 {} 0 101 {877.H} 9.01732 0.01526 0.02180 ++ {0.0} {i.hn} {877.C} 174.06140 0.34019 0.48598 ++ {0.0} {i.c} {877.N} 127.07077 0.42827 0.40032 ++ {0.0} {i.n} 0.0 0.5556 1 {} 0 102 {790.H} 8.76178 0.03187 0.04388 ++ {0.0} {i.hn} {789.C} 176.36574 0.63772 0.83091 ++ {0.0} {i-1.c} {790.N} 126.97754 0.47929 0.69693 ++ {0.0} {i.n} 0.0 1.0842 1 {} 0 103 {853.H} 8.52827 0.03314 0.03723 ++ {0.0} {i.hn} {852.C} 173.20374 0.56938 0.62425 ++ {0.0} {i-1.c} {853.N} 126.94772 0.38905 0.44671 ++ {0.0} {i.n} 0.0 0.6949 1 {} 0 104 {858.H} 7.21888 0.03380 0.03904 ++ {0.0} {i.hn} {858.C} 175.02063 0.59171 0.73142 ++ {0.0} {i.c} {858.N} 126.98298 0.69693 0.82038 ++ {0.0} {i.n} 0.0 0.7193 1 {} 0 105 {807.H} 9.10081 0.03199 0.04211 ++ {0.0} {i.hn} {807.C} 176.41583 0.76227 1.06725 ++ {0.0} {i.c} {807.N} 126.41387 0.44877 0.66611 ++ {0.0} {i.n} 0.0 1.1478 1 {} 0 106 {852.H} 8.43287 0.02084 0.03136 ++ {0.0} {i.hn} {851.C} 176.83664 0.50575 0.74777 ++ {0.0} {i-1.c} {852.N} 125.44756 0.46237 0.70134 ++ {0.0} {i.n} 0.0 1.2251 1 {} 0 107 {852.H} 8.43698 0.03008 0.03786 ++ {0.0} {i.hn} {852.C} 173.04324 0.70658 0.93972 ++ {0.0} {i.c} {852.N} 125.46668 0.59930 0.83676 ++ {0.0} {i.n} 0.0 0.9803 1 {} 0 108 {880.H} 8.29543 0.03508 0.03673 ++ {0.0} {i.hn} {879.C} 175.21570 0.52754 0.55175 ++ {0.0} {i-1.c} {880.N} 123.97685 0.56037 0.60521 ++ {0.0} {i.n} 0.0 0.6434 1 {} 0 109 {788.H} 8.40160 0.02807 0.04277 ++ {0.0} {i.hn} {787.C} 176.26961 0.56072 1.02610 ++ {0.0} {i-1.c} {788.N} 124.15063 0.40775 0.66359 ++ {0.0} {i.n} 0.0 1.5886 1 {} 0 110 {846.H} 9.02959 0.02992 0.04844 ++ {0.0} {i.hn} {845.c} 176.65105 0.66023 1.11930 ++ {0.0} {i-1.c} {846.N} 123.65488 0.50028 0.87863 ++ {0.0} {i.n} 0.0 2.4284 1 {} 0 111 {800.H} 9.13150 0.03088 0.04224 ++ {0.0} {i.hn} {800.C} 175.20029 0.60198 0.79664 ++ {0.0} {i.c} {800.N} 122.99401 0.42872 0.66663 ++ {0.0} {i.n} 0.0 1.3299 1 {} 0 112 {800.H} 9.12557 0.02720 0.03480 ++ {0.0} {i.hn} {799.C} 176.10962 0.58542 0.78142 ++ {0.0} {i-1.c} {800.N} 122.93957 0.49159 0.73676 ++ {0.0} {i.n} 0.0 1.1808 1 {} 0 113 {854.H} 9.40354 0.04163 0.04635 ++ {0.0} {i.hn} {853.C} 176.03273 0.54707 0.60277 ++ {0.0} {i-1.c} {854.N} 122.98033 0.42043 0.49251 ++ {0.0} {i.n} 0.0 0.7144 1 {} 0 114 {898.H} 8.38812 0.02313 0.02921 ++ {0.0} {i.hn} {897.C} 174.76601 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 115 {898.H} 8.39312 0.02313 0.02921 ++ {0.0} {i.hn} {898.c} 176.90829 0.53867 0.69376 ++ {0.0} {i-1,i.c} {898.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 116 {815.H} 8.78950 0.02313 0.02921 ++ {0.0} {i.hn} {814.C} 177.5013 0.53867 0.69376 ++ {0.0} {i-1,i.c} {815.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 -1 {} 0 117 {815.H} 8.74374 0.03520 0.04812 ++ {0.0} {i.hn} {815.C} 176.47656 0.67687 0.86154 ++ {0.0} {i.c} {815.N} 122.86388 0.45087 0.68608 ++ {0.0} {i.n} 0.0 1.2375 1 {} 0 118 {829.H} 8.78233 0.02313 0.02921 ++ {0.0} {i.hn} {828.c} 180.55933 0.53867 0.69376 ++ {0.0} {i-1.c} {829.N} 123.01269 0.69505 0.95598 ++ {0.0} {i.n} 0.0 0.9476 1 {} 0 119 {830.H} 8.82872 0.03432 0.04337 ++ {0.0} {i.hn} {829.C} 178.70576 0.36717 0.47425 ++ {0.0} {i-1.c} {830.N} 122.50739 0.39535 0.54894 ++ {0.0} {i.n} 0.0 0.9679 1 {} 0 120 {814.H} 8.20524 0.03178 0.03940 ++ {0.0} {i.hn} {813.C} 178.97586 0.65206 0.78296 ++ {0.0} {i-1,i.c} {814.N} 122.56515 0.40564 0.55615 ++ {0.0} {i.n} 0.0 0.9410 1 {} 0 121 {812.H} 8.47041 0.02545 0.03217 ++ {0.0} {i.hn} {811.C} 177.27005 0.67523 0.92837 ++ {0.0} {i-1,i.c} {812.N} 122.52103 0.53117 0.74544 ++ {0.0} {i.n} 0.0 0.9921 1 {} 0 122 {883.H} 7.75682 0.02279 0.03620 ++ {0.0} {i.hn} {882.C} 172.14853 0.50082 0.60384 ++ {0.0} {i-1.c} {883.N} 122.03145 0.43354 0.58141 ++ {0.0} {i.n} 0.0 0.8983 1 {} 0 123 {855.H} 8.48834 0.02340 0.02703 ++ {0.0} {i.hn} {854.C} 173.87167 0.52538 0.59821 ++ {0.0} {i-1.c} {855.N} 121.54669 0.56299 0.65743 ++ {0.0} {i.n} 0.0 0.7112 1 {} 0 124 {799.H} 8.33604 0.03113 0.04348 ++ {0.0} {i.hn} {798.C} 173.75241 0.55242 0.74526 ++ {0.0} {i-1.c} {799.N} 121.54089 0.46066 0.68740 ++ {0.0} {i.n} 0.0 1.1656 1 {} 0 125 {797.H} 6.86428 0.02380 0.03140 ++ {0.0} {i.hn} {796.C} 172.55347 0.46959 0.57417 ++ {0.0} {i-1,i.c} {797.N} 121.54821 0.45460 0.63291 ++ {0.0} {i.n} 0.0 0.9739 1 {} 0 126 {836.H} 7.76136 0.04522 0.05037 ++ {0.0} {i.hn} {835.C} 172.86302 0.70185 0.77505 ++ {0.0} {i-1,i.c} {836.N} 120.92860 0.50459 0.57907 ++ {0.0} {i.n} 0.0 0.6944 1 {} 0 127 {828.H} 8.70099 0.02455 0.02363 ++ {0.0} {i.hn} {827.C} 177.91455 0.34043 0.48633 ++ {0.0} {i-1,i.c} {828.N} 120.97926 0.64926 0.62091 ++ {0.0} {i.n} 0.0 0.5671 1 {} 0 128 {803.H} 8.83538 0.03149 0.03928 ++ {0.0} {i.hn} {802.C} 173.97649 0.40570 0.46571 ++ {0.0} {i-1,i.c} {803.N} 121.02736 0.57419 0.68947 ++ {0.0} {i.n} 0.0 0.7406 1 {} 0 129 {798.H} 8.89137 0.02213 0.02443 ++ {0.0} {i.hn} {797.C} 176.72215 0.67741 0.72654 ++ {0.0} {i-1.c} {798.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 130 {803.H} 8.83378 0.04147 0.05513 ++ {0.0} {i.hn} {803.c} 178.04832 0.63174 0.94625 ++ {0.0} {i-1,i.c} {803.N} 120.92213 0.50744 0.81186 ++ {0.0} {i.n} 0.0 1.4795 1 {} 0 131 {823.H} 8.21763 0.02213 0.02443 ++ {0.0} {i.hn} {822.c} 179.53720 0.67741 0.72654 ++ {0.0} {i-1.c} {823.N} 120.62131 0.46130 0.52037 ++ {0.0} {i.n} 0.0 0.6788 1 {} 0 132 {824.H} 8.69440 0.03844 0.06524 ++ {0.0} {i.hn} {823.C} 178.94101 0.58545 1.03253 ++ {0.0} {i-1,i.c} {824.N} 120.03260 0.47395 0.84604 ++ {0.0} {i.n} 0.0 2.7543 1 {} 0 133 {893.H} 7.81292 0.02071 0.02986 ++ {0.0} {i.hn} {892.C} 177.81078 0.61910 0.84208 ++ {0.0} {i-1.c} {893.N} 120.02625 0.57341 0.83026 ++ {0.0} {i.n} 0.0 1.0721 1 {} 0 134 {885.H} 7.59557 0.02598 0.03200 ++ {0.0} {i.hn} {884.C} 178.68320 0.47074 0.54370 ++ {0.0} {i-1.c} {885.N} 119.98384 0.41536 0.53014 ++ {0.0} {i.n} 0.0 0.8179 1 {} 0 135 {845.H} 6.68557 0.02597 0.03229 ++ {0.0} {i.hn} {844.C} 175.18001 0.54685 0.68893 ++ {0.0} {i-1,i.c} {845.N} 120.02022 0.50211 0.66799 ++ {0.0} {i.n} 0.0 0.8839 1 {} 0 136 {826.H} 7.98149 0.04444 0.06614 ++ {0.0} {i.hn} {825.C} 178.59161 0.61501 0.89312 ++ {0.0} {i-1,i.c} {826.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 137 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {886.C} 176.89539 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 138 {886.H} 7.17005 0.04444 0.06614 ++ {0.0} {i.hn} {885.C} 176.25082 0.61501 0.89312 ++ {0.0} {i-1,i.c} {886.N} 120.02340 0.53198 0.86626 ++ {0.0} {i.n} 0.0 1.5927 1 {} 0 139 {856.H} 8.25931 0.03476 0.04057 ++ {0.0} {i.hn} {855.C} 172.36966 0.60712 0.71953 ++ {0.0} {i-1.c} {856.N} 119.50109 0.46971 0.61256 ++ {0.0} {i.n} 0.0 0.8506 1 {} 0 140 {804.H} 8.98430 0.03109 0.04787 ++ {0.0} {i.hn} {804.C} 175.40305 0.66363 0.92491 ++ {0.0} {i.c} {804.N} 119.64939 0.49808 0.81229 ++ {0.0} {i.n} 0.0 1.6034 1 {} 0 141 {804.H} 8.98485 0.02907 0.04096 ++ {0.0} {i.hn} {803.C} 178.00209 0.66536 0.87758 ++ {0.0} {i-1.c} {804.N} 119.54964 0.56496 0.84050 ++ {0.0} {i.n} 0.0 1.1554 1 {} 0 142 {822.H} 8.40357 0.03089 0.05756 ++ {0.0} {i.hn} {822.c} 179.50456 0.59089 1.01108 ++ {0.0} {i-1,i.c} {822.N} 119.54633 0.49270 0.91621 ++ {0.0} {i.n} 0.0 4.2142 1 {} 0 143 {811.H} 8.64981 0.01871 0.02238 ++ {0.0} {i.hn} {810.C} 181.14729 0.55331 0.63738 ++ {0.0} {i-1.c} {811.N} 119.49013 0.41538 0.52516 ++ {0.0} {i.n} 0.0 0.8045 1 {} 0 144 {870.H} 9.04539 0.03554 0.05937 ++ {0.0} {i.hn} {870.C} 177.60310 0.59995 0.87585 ++ {0.0} {i.c} {870.N} 119.11665 0.46141 0.72834 ++ {0.0} {i.n} 0.0 1.4043 1 {} 0 145 {801.H} 9.17470 0.01151 0.01644 ++ {0.0} {i.hn} {800.C} 175.22859 0.27055 0.38649 ++ {0.0} {i-1.c} {801.N} 119.07076 0.41532 0.28385 ++ {0.0} {i.n} 0.0 0.4496 1 {} 0 146 {801.H} 9.17236 0.01473 0.02105 ++ {0.0} {i.hn} {801.C} 172.88683 0.84285 0.80670 ++ {0.0} {i.c} {801.N} 118.97353 0.50123 0.45081 ++ {0.0} {i.n} 0.0 0.5378 1 {} 0 147 {842.H} 9.44538 0.03444 0.04510 ++ {0.0} {i.hn} {841.c} 174.27571 0.56260 0.72419 ++ {0.0} {i-1.c} {842.N} 118.97055 0.42871 0.58170 ++ {0.0} {i.n} 0.0 0.9203 1 {} 0 148 {810.H} 7.60289 0.01985 0.02146 ++ {0.0} {i.hn} {809.C} 177.35861 0.55789 0.59851 ++ {0.0} {i-1.c} {810.N} 119.12148 0.61861 0.68120 ++ {0.0} {i.n} 0.0 0.6585 1 {} 0 149 {810.H} 7.60810 0.03356 0.05119 ++ {0.0} {i.hn} {810.C} 181.14604 0.63828 0.95262 ++ {0.0} {i.c} {810.N} 119.23787 0.47651 0.78253 ++ {0.0} {i.n} 0.0 1.6543 1 {} 0 150 {869.H} 8.90696 0.01993 0.03169 ++ {0.0} {i.hn} {868.C} 173.48010 0.44498 0.63383 ++ {0.0} {i-1.c} {869.N} 118.52947 0.49566 0.69412 ++ {0.0} {i.n} 0.0 0.9871 1 {} 0 151 {869.H} 8.90150 0.03387 0.04657 ++ {0.0} {i.hn} {869.C} 177.29422 0.59175 0.83707 ++ {0.0} {i.c} {869.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 152 {818.H} 7.82381 0.03387 0.04657 ++ {0.0} {i.hn} {817.c} 177.32814 0.59175 0.83707 ++ {0.0} {i-1.c} {818.N} 118.56264 0.50192 0.76279 ++ {0.0} {i.n} 0.0 1.2324 1 {} 0 153 {892.H} 7.67620 0.02781 0.04316 ++ {0.0} {i.hn} {891.C} 179.18565 0.64972 0.84048 ++ {0.0} {i-1.c} {892.N} 118.01221 0.55540 0.81554 ++ {0.0} {i.n} 0.0 1.1134 1 {} 0 154 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {794.C} 179.08392 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 155 {795.H} 7.90071 0.03044 0.05077 ++ {0.0} {i.hn} {795.C} 177.42163 0.62299 1.01423 ++ {0.0} {i-1,i.c} {795.N} 118.02756 0.49418 0.86832 ++ {0.0} {i.n} 0.0 2.4367 1 {} 0 156 {816.H} 8.03288 0.03461 0.05793 ++ {0.0} {i.hn} {816.C} 177.26141 0.63481 1.01227 ++ {0.0} {i-1,i.c} {816.N} 117.94433 0.53663 0.92696 ++ {0.0} {i.n} 0.0 2.1711 1 {} 0 157 {871.H} 8.23223 0.03028 0.03586 ++ {0.0} {i.hn} {870.C} 177.66544 0.69311 0.79760 ++ {0.0} {i-1.c} {871.N} 117.96432 0.34837 0.43588 ++ {0.0} {i.n} 0.0 0.7904 1 {} 0 158 {849.H} 8.83948 0.03313 0.03496 ++ {0.0} {i.hn} {848.C} 175.54289 0.62289 0.68899 ++ {0.0} {i-1.c} {849.N} 117.91295 0.49056 0.53505 ++ {0.0} {i.n} 0.0 0.6509 1 {} 0 159 {862.H} 8.95901 0.02969 0.04356 ++ {0.0} {i.hn} {862.C} 173.56967 0.68999 0.90006 ++ {0.0} {i.c} {862.N} 117.50959 0.52737 0.81029 ++ {0.0} {i.n} 0.0 1.2769 1 {} 0 160 {862.H} 8.95575 0.01539 0.02199 ++ {0.0} {i.hn} {861.C} 176.57353 0.26422 0.37746 ++ {0.0} {i-1.c} {862.N} 117.54090 0.55556 0.43374 ++ {0.0} {i.n} 0.0 0.4854 1 {} 0 161 {867.H} 8.14267 0.04731 0.06401 ++ {0.0} {i.hn} {867.C} 173.62805 0.53787 0.83027 ++ {0.0} {i-1,i.c} {867.N} 117.68781 0.54884 0.83552 ++ {0.0} {i.n} 0.0 1.2391 1 {} 0 162 {867.H} 8.15187 0.03265 0.03988 ++ {0.0} {i.hn} {866.C} 175.17677 0.54271 0.63201 ++ {0.0} {i-1,i.c} {867.N} 117.60586 0.42226 0.55253 ++ {0.0} {i.n} 0.0 0.8560 1 {} 0 163 {813.H} 8.09676 0.02997 0.02482 ++ {0.0} {i.hn} {812.C} 176.15306 0.45210 0.42426 ++ {0.0} {i-1,i.c} {813.N} 117.42500 0.39489 0.35125 ++ {0.0} {i.n} 0.0 0.5330 1 {} 0 164 {873.H} 7.87745 0.02950 0.03914 ++ {0.0} {i.hn} {873.c} 171.79529 0.59849 0.75790 ++ {0.0} {i.c} {873.N} 117.44021 0.46912 0.69124 ++ {0.0} {i.n} 0.0 1.1241 1 {} 0 165 {873.H} 7.88445 0.02026 0.02198 ++ {0.0} {i.hn} {872.C} 173.22850 0.63510 0.67858 ++ {0.0} {i-1.c} {873.N} 117.50165 0.43785 0.49325 ++ {0.0} {i.n} 0.0 0.6776 1 {} 0 166 {888.H} 7.63543 0.03028 0.03710 ++ {0.0} {i.hn} {887.C} 176.94293 0.45001 0.55091 ++ {0.0} {i-1.c} {888.N} 116.97001 0.41294 0.54970 ++ {0.0} {i.n} 0.0 0.8850 1 {} 0 167 {884.H} 8.38280 0.02954 0.03711 ++ {0.0} {i.hn} {883.C} 175.84807 0.50208 0.62447 ++ {0.0} {i-1.c} {884.N} 115.53765 0.45819 0.60048 ++ {0.0} {i.n} 0.0 0.8585 1 {} 0 168 {820.H} 7.43990 0.02219 0.04056 ++ {0.0} {i.hn} {819.C} 174.08284 0.63748 0.91603 ++ {0.0} {i-1.c} {820.N} 115.57903 0.40320 0.62183 ++ {0.0} {i.n} 0.0 1.2930 1 {} 0 169 {872.H} 7.30358 0.02560 0.02969 ++ {0.0} {i.hn} {871.C} 174.45378 0.53354 0.58668 ++ {0.0} {i-1,i.c} {872.N} 115.50595 0.45324 0.53034 ++ {0.0} {i.n} 0.0 0.7132 1 {} 0 170 {796.H} 7.17007 0.04122 0.05952 ++ {0.0} {i.hn} {796.C} 172.49097 0.68011 1.04120 ++ {0.0} {i.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 171 {796.H} 7.16373 0.04122 0.05952 ++ {0.0} {i.hn} {795.C} 177.37608 0.68011 1.04120 ++ {0.0} {i-1.c} {796.N} 115.37875 0.49824 0.82776 ++ {0.0} {i.n} 0.0 1.7479 1 {} 0 172 {834.H} 8.06285 0.02967 0.02897 ++ {0.0} {i.hn} {833.c} 173.27455 0.33748 0.48212 ++ {0.0} {i-1.c} {834.N} 114.94470 0.48401 0.47111 ++ {0.0} {i.n} 0.0 0.5765 1 {} 0 173 {831.H} 8.02441 0.01926 0.02162 ++ {0.0} {i.hn} {830.C} 176.46449 0.52633 0.57284 ++ {0.0} {i-1,i.c} {831.N} 114.59611 0.39950 0.45404 ++ {0.0} {i.n} 0.0 0.6855 1 {} 0 174 {802.H} 7.44596 0.02489 0.03001 ++ {0.0} {i.hn} {801.C} 172.67038 0.55644 0.64492 ++ {0.0} {i-1,i.c} {802.N} 114.48624 0.45974 0.59835 ++ {0.0} {i.n} 0.0 0.8473 1 {} 0 175 {844.H} 7.15298 0.02474 0.02699 ++ {0.0} {i.hn} {843.C} 178.76099 0.56469 0.63450 ++ {0.0} {i-1.c} {844.N} 114.62049 0.43788 0.52066 ++ {0.0} {i.n} 0.0 0.7299 1 {} 0 176 {874.H} 7.10085 0.00361 0.00516 ++ {0.0} {i.hn} {873.c} 171.80145 0.11690 0.16700 ++ {0.0} {i-1.c} {874.N} 114.51730 0.27456 0.39223 ++ {0.0} {i.n} 0.0 0.3516 1 {} 0 177 {794.H} 7.43836 0.01554 0.02220 ++ {0.0} {i.hn} {793.C} 177.53920 0.25669 0.36670 ++ {0.0} {i-1.c} {794.N} 113.47215 0.45640 0.41251 ++ {0.0} {i.n} 0.0 0.5400 1 {} 0 178 {794.H} 7.43079 0.03389 0.04758 ++ {0.0} {i.hn} {794.C} 179.12666 0.60724 0.83809 ++ {0.0} {i.c} {794.N} 113.49098 0.47548 0.75978 ++ {0.0} {i.n} 0.0 1.4721 1 {} 0 179 {819.H} 7.25062 0.01754 0.01933 ++ {0.0} {i.hn} {818.C} 177.77901 0.52943 0.57049 ++ {0.0} {i-1,i.c} {819.N} 113.46204 0.45154 0.50813 ++ {0.0} {i.n} 0.0 0.6767 1 {} 0 180 {847.H} 8.60835 0.02623 0.02848 ++ {0.0} {i.hn} {846.c} 177.36783 0.52864 0.56076 ++ {0.0} {i-1.c} {847.N} 112.54047 0.41765 0.46158 ++ {0.0} {i.n} 0.0 0.6615 1 {} 0 181 {847.H} 8.61621 0.02823 0.04827 ++ {0.0} {i.hn} {847.C} 175.12288 0.59877 0.88295 ++ {0.0} {i.c} {847.N} 112.47824 0.51054 0.82349 ++ {0.0} {i.n} 0.0 1.5293 1 {} 0 182 {833.H} 8.56501 0.01889 0.01974 ++ {0.0} {i.hn} {832.C} 176.91988 0.60699 0.62330 ++ {0.0} {i-1,i.c} {833.N} 112.04253 0.43655 0.46021 ++ {0.0} {i.n} 0.0 0.6258 1 {} 0 183 {808.H} 7.65777 0.03070 0.05235 ++ {0.0} {i.hn} {808.C} 176.99017 0.73312 1.19745 ++ {0.0} {i-1,i.c} {808.N} 111.48149 0.54155 0.98939 ++ {0.0} {i.n} 0.0 3.4209 1 {} 0 184 {894.H} 7.74817 0.02327 0.03324 ++ {0.0} {i.hn} {893.C} 179.64204 0.48707 0.43478 ++ {0.0} {i-1.c} {894.N} 109.87022 0.32946 0.28081 ++ {0.0} {i.n} 0.0 0.5157 1 {} 0 185 {841.H} 7.90530 0.02475 0.05559 ++ {0.0} {i.hn} {840.C} 174.72935 0.59343 0.65911 ++ {0.0} {i-1,i.c} {841.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 186 {840.H} 8.60897 0.02475 0.02676 ++ {0.0} {i.hn} {839.C} 177.61293 0.59343 0.65911 ++ {0.0} {i-1.c} {840.N} 107.88119 0.34049 0.39352 ++ {0.0} {i.n} 0.0 0.7011 1 {} 0 187 {850.H} 7.49320 0.02497 0.02897 ++ {0.0} {i.hn} {849.C} 174.58826 0.49625 0.61841 ++ {0.0} {i-1,i.c} {850.N} 107.93886 0.46802 0.55365 ++ {0.0} {i.n} 0.0 0.7244 1 {} 0 188 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {859.C} 173.64857 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 189 {860.H} 7.75462 0.03832 0.05139 ++ {0.0} {i.hn} {860.C} 173.27541 0.87111 0.99068 ++ {0.0} {i-1,i.c} {860.N} 106.99866 0.63588 0.83897 ++ {0.0} {i.n} 0.0 0.8696 1 {} 0 190 {832.H} 8.38632 0.02686 0.02817 ++ {0.0} {i.hn} {831.C} 174.47350 0.56599 0.59150 ++ {0.0} {i-1,i.c} {832.N} 103.00287 0.45340 0.48274 ++ {0.0} {i.n} 0.0 0.6328 1 {} 0 191 {882.H} 7.38451 0.03236 0.05392 ++ {0.0} {i.hn} {882.C} 172.15193 0.66292 1.04760 ++ {0.0} {i.c} {882.N} 112.60165 0.51125 0.88212 ++ {0.0} {i.n} 0.0 2.6944 0 {} 0 192 {882.H} 7.37110 0.02730 0.02662 ++ {0.0} {i.hn} {881.C} 176.09134 0.52713 0.51318 ++ {0.0} {i.c} {882.N} 112.53286 0.53866 0.52113 ++ {0.0} {i.n} 0.0 0.4586 0 {} 0 193 {865.H} 8.75930 0.06878 0.02247 ++ {0.0} {i.hn} {865.C} 174.37372 0.56516 0.35260 ++ {0.0} {i.c} {865.N} 123.04478 0.40612 0.18848 ++ {0.0} {i.n} 0.0 0.7527 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 3061 Hz . . . . . . 27477 3 2 . . C 13 C 1 . 3770 Hz . . . . . . 27477 3 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_chsqc-aromatic _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode chsqc-aromatic _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 Itch-Clobe_chsqc-aro.nv 1868.39929199 4500.0 599.293029785 150.697006226 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 0 {796.HD2} 7.58733 0.05299 0.05290 ++ {0.0} {} {796.CD2} 121.66448 0.20350 0.20330 ++ {0.0} {} 0.0 -0.7467 0 {} 0 1 {796.HE1} 7.98105 0.05507 0.10285 ++ {0.0} {} {796.CE1} 138.23007 0.16281 0.25972 ++ {0.0} {} 0.0 2.6604 0 {} 0 2 {801.HD2} 7.14356 0.03683 0.08662 ++ {0.0} {} {801.CD2} 119.55442 0.11747 0.22822 ++ {0.0} {} 0.0 -12.9306 0 {} 0 3 {869.HE1} 8.20607 0.03474 0.07470 ++ {0.0} {} {869.CE1} 137.58638 0.15519 0.29968 ++ {0.0} {} 0.0 20.2029 0 {} 0 4 {869.HD2} 6.75781 0.05192 0.07027 ++ {0.0} {} {869.CD2} 120.33183 0.17035 0.22794 ++ {0.0} {} 0.0 -4.0025 0 {} 0 5 {801.HE1} 8.35207 0.03762 0.06230 ++ {0.0} {} {801.CE1} 136.12167 0.14669 0.22892 ++ {0.0} {} 0.0 5.8016 0 {} 0 6 {799.HE1} 6.77369 0.04466 0.09299 ++ {0.0} {} {799.CE1} 117.96780 0.12753 0.30323 ++ {0.0} {} 0.0 8.7418 0 {} 0 7 {799.HD1} 7.04570 0.04612 0.09578 ++ {0.0} {} {799.CD1} 132.47757 0.18291 0.32716 ++ {0.0} {} 0.0 5.8581 0 {} 0 8 {802.HD1} 6.79914 0.05182 0.10501 ++ {0.0} {} {802.CD1} 132.43069 0.14724 0.28452 ++ {0.0} {} 0.0 6.9526 0 {} 0 9 {802.HE1} 6.90901 0.04608 0.10092 ++ {0.0} {} {802.CE1} 118.24928 0.17870 0.33108 ++ {0.0} {} 0.0 8.3940 0 {} 0 10 {883.HE1} 7.22296 0.03608 0.03591 ++ {0.0} {} {883.CE1} 120.38596 0.22741 0.22664 ++ {0.0} {} 0.0 0.7445 0 {} 0 11 {883.HD1} 6.79824 0.04350 0.04665 ++ {0.0} {} {883.CD1} 132.06363 0.19848 0.21128 ++ {0.0} {} 0.0 0.8289 0 {} 0 12 {880.HD1} 7.23509 0.04700 0.11752 ++ {0.0} {} {880.CD1} 132.31071 0.19954 0.30882 ++ {0.0} {} 0.0 3.0351 0 {} 0 13 {880.HE1} 6.93940 0.05459 0.12570 ++ {0.0} {} {880.CE1} 118.71086 0.20065 0.31760 ++ {0.0} {} 0.0 4.2439 0 {} 0 14 {793.HD1} 6.44061 0.05106 0.13338 ++ {0.0} {} {793.CD1} 124.10303 0.13088 0.24417 ++ {0.0} {} 0.0 -3.1079 0 {} 0 15 {864.HD1} 7.29379 0.04941 0.09085 ++ {0.0} {} {864.CD1} 124.47710 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 16 {813.HD1} 7.28942 0.05177 0.07755 ++ {0.0} {} {813.CD1} 129.23720 0.20787 0.31207 ++ {0.0} {} 0.0 -2.7685 0 {} 0 17 {811.HD1} 7.22939 0.04941 0.09085 ++ {0.0} {} {811.CD1} 124.46284 0.16674 0.24230 ++ {0.0} {} 0.0 -3.3513 0 {} 0 18 {842.HD1} 7.47069 0.05242 0.10754 ++ {0.0} {} {842.CD1} 131.03969 0.18669 0.32543 ++ {0.0} {} 0.0 1.6177 0 {} 0 19 {842.HE1} 6.54607 0.05878 0.10235 ++ {0.0} {} {842.CE1} 130.64552 0.16771 0.22899 ++ {0.0} {} 0.0 1.0969 0 {} 0 20 {842.HZ} 5.52268 0.05678 0.07580 ++ {0.0} {} {842.CZ} 128.55173 0.20277 0.25936 ++ {0.0} {} 0.0 0.6430 0 {} 0 21 {793.HZ2} 6.91270 0.04810 0.11700 ++ {0.0} {} {793.CZ2} 112.10593 0.17182 0.33188 ++ {0.0} {} 0.0 4.2245 0 {} 0 22 {793.HH2} 7.12885 0.05144 0.08748 ++ {0.0} {} {793.CH2} 123.57522 0.17528 0.28709 ++ {0.0} {} 0.0 1.3812 0 {} 0 23 {793.HZ3} 6.78298 0.03842 0.04137 ++ {0.0} {} {793.CZ3} 120.91229 0.27394 0.28311 ++ {0.0} {} 0.0 0.5062 0 {} 0 24 {813.HZ2} 7.30848 0.04939 0.11206 ++ {0.0} {} {813.CZ2} 113.90472 0.16278 0.35414 ++ {0.0} {} 0.0 3.9714 0 {} 0 25 {813.HH2} 5.92582 0.05537 0.10834 ++ {0.0} {} {813.CH2} 124.09155 0.19336 0.37196 ++ {0.0} {} 0.0 1.9022 0 {} 0 26 {813.HZ3} 5.69907 0.04760 0.07528 ++ {0.0} {} {813.CZ3} 121.36954 0.20824 0.28815 ++ {0.0} {} 0.0 0.9535 0 {} 0 27 {813.HE3} 7.06772 0.05033 0.08308 ++ {0.0} {} {813.CE3} 120.20727 0.18690 0.24458 ++ {0.0} {} 0.0 1.1272 0 {} 0 28 {864.HE3} 7.64500 0.05198 0.11396 ++ {0.0} {} {864.CE3} 120.92659 0.18330 0.34141 ++ {0.0} {} 0.0 2.4540 0 {} 0 29 {864.HZ2} 7.56268 0.04590 0.10767 ++ {0.0} {} {864.CZ2} 114.99886 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 30 {864.HZ3} 7.06481 0.04411 0.04615 ++ {0.0} {} {864.CZ3} 122.78273 0.24022 0.24852 ++ {0.0} {} 0.0 0.5040 0 {} 0 31 {864.HH2} 7.26768 0.05571 0.11433 ++ {0.0} {} {864.CH2} 125.51831 0.24832 0.37879 ++ {0.0} {} 0.0 1.9430 0 {} 0 32 {811.HZ2} 7.55950 0.04590 0.10767 ++ {0.0} {} {811.CZ2} 114.79887 0.28256 0.49887 ++ {0.0} {} 0.0 4.3063 0 {} 0 33 {811.HH2} 6.99914 0.04679 0.09475 ++ {0.0} {} {811.CH2} 124.12825 0.19206 0.32639 ++ {0.0} {} 0.0 2.2077 0 {} 0 34 {811.HZ3} 7.02927 0.04208 0.09072 ++ {0.0} {} {811.CZ3} 121.92661 0.19448 0.32149 ++ {0.0} {} 0.0 1.5724 0 {} 0 35 {812.HZ} 6.59680 0.04815 0.07519 ++ {0.0} {} {812.CZ} 127.79617 0.21589 0.29054 ++ {0.0} {} 0.0 0.7203 0 {} 0 36 {815.HE1} 6.80427 0.04821 0.04440 ++ {0.0} {} {815.CD1} 131.56514 0.24125 0.22552 ++ {0.0} {} 0.0 1.3472 0 {} 0 37 {815.HE1} 7.03189 0.03162 0.04791 ++ {0.0} {} {815.CE1} 131.14157 0.14058 0.19491 ++ {0.0} {} 0.0 3.9160 0 {} 0 38 {854.HE1} 7.06190 0.03162 0.04985 ++ {0.0} {} {854.CE1} 131.39629 0.14058 0.20137 ++ {0.0} {} 0.0 3.9160 0 {} 0 39 {854.HD1} 7.38884 0.04110 0.05823 ++ {0.0} {} {854.CD1} 132.34465 0.26372 0.36335 ++ {0.0} {} 0.0 2.6316 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 3845 Hz . . . . . . 27477 4 2 . . C 13 C 1 . 4500 Hz . . . . . . 27477 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_chsqc-aliphatic _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode chsqc-aliphatic _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 Itch-Clobe_chsqc-ali.nv 3845.90209961 12000.0 599.293029785 150.697006226 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 0 {797.HB1} 1.64735 0.03084 0.05514 ++ {0.0} {} {797.CB} 20.72516 0.21657 0.42463 ++ {0.0} {} 0.0 39.3130 0 {} 0 1 {803.HB1} 1.48037 0.02624 0.04844 ++ {0.0} {} {803.CB} 22.05559 0.22542 0.43031 ++ {0.0} {} 0.0 56.6949 0 {} 0 2 {893.HB1} 1.14381 0.03546 0.05506 ++ {0.0} {} {893.CB} 18.19923 0.32105 0.46302 ++ {0.0} {} 0.0 38.8053 0 {} 0 3 {843.HB1} 0.76421 0.02801 0.05194 ++ {0.0} {} {843.CB} 18.07081 0.24666 0.43108 ++ {0.0} {} 0.0 39.7495 0 {} 0 4 {897.HG21} 1.29160 0.02977 0.05133 ++ {0.0} {} {897.CG2} 21.63648 0.21727 0.40885 ++ {0.0} {} 0.0 100.0870 0 {} 0 5 {805.HG21} 1.14083 0.03228 0.04942 ++ {0.0} {} {805.CG2} 21.76488 0.35929 0.50003 ++ {0.0} {} 0.0 47.7858 0 {} 0 6 {834.HG21} 1.14183 0.02882 0.04958 ++ {0.0} {} {834.CG2} 20.02125 0.23732 0.44889 ++ {0.0} {} 0.0 75.4276 0 {} 0 7 {832.HG21} 1.37409 0.02990 0.04052 ++ {0.0} {} {832.CG2} 21.15061 0.26456 0.36376 ++ {0.0} {} 0.0 30.7645 0 {} 0 8 {870.HG21} 1.10830 0.03228 0.03855 ++ {0.0} {} {870.CG2} 21.69488 0.35929 0.41074 ++ {0.0} {} 0.0 47.7858 0 {} 0 9 {871.HB2} 2.62553 0.04370 0.09777 ++ {0.0} {} {871.CB} 26.89183 0.25165 0.48277 ++ {0.0} {} 0.0 7.2459 0 {} 0 10 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 11 {} 3.90319 0.04398 0.08075 ++ {0.0} {} {} 58.31954 0.26985 0.77674 ++ {0.0} {} 0.0 2.9540 0 {} 0 12 {788.HG21} 1.03410 0.02191 0.04421 ++ {0.0} {} {788.CG2} 18.69260 0.24927 0.46060 ++ {0.0} {} 0.0 62.5964 0 {} 0 13 {788.HD11} 0.79813 0.02957 0.04953 ++ {0.0} {} {788.CD1} 13.67490 0.23655 0.45260 ++ {0.0} {} 0.0 70.6872 0 {} 0 14 {798.HG21} 0.84947 0.02949 0.04871 ++ {0.0} {} {798.CG2} 17.69087 0.21288 0.42889 ++ {0.0} {} 0.0 98.2296 0 {} 0 15 {798.HD11} 0.84211 0.02596 0.04986 ++ {0.0} {} {798.CD1} 12.91588 0.25646 0.48042 ++ {0.0} {} 0.0 92.3659 0 {} 0 16 {809.HG21} 0.74433 0.02788 0.04273 ++ {0.0} {} {809.CG2} 19.31073 0.19940 0.28522 ++ {0.0} {} 0.0 33.5258 0 {} 0 17 {809.HD11} -0.01844 0.03737 0.03745 ++ {0.0} {} {809.CD1} 8.47677 0.17278 0.17330 ++ {0.0} {} 0.0 19.1546 0 {} 0 18 {819.HG21} 0.37458 0.02515 0.04026 ++ {0.0} {} {819.CG2} 17.07560 0.19783 0.29755 ++ {0.0} {} 0.0 38.5107 0 {} 0 19 {819.HD11} 0.21454 0.03121 0.04187 ++ {0.0} {} {819.CD1} 12.78326 0.22025 0.29726 ++ {0.0} {} 0.0 29.3650 0 {} 0 20 {856.HD11} 0.07070 0.03563 0.04679 ++ {0.0} {} {856.CD1} 12.97928 0.17879 0.23854 ++ {0.0} {} 0.0 28.6816 0 {} 0 21 {856.HG21} 0.73724 0.02537 0.03202 ++ {0.0} {} {856.CG2} 19.90214 0.27398 0.32970 ++ {0.0} {} 0.0 23.9714 0 {} 0 22 {894.HG21} 0.79351 0.02833 0.04570 ++ {0.0} {} {894.CG2} 16.92176 0.22066 0.33819 ++ {0.0} {} 0.0 40.8615 0 {} 0 23 {894.HD11} 0.98339 0.03543 0.04985 ++ {0.0} {} {894.CD1} 14.52415 0.17900 0.26461 ++ {0.0} {} 0.0 36.6045 0 {} 0 24 {897.HG21} 1.30500 0.02143 0.04162 ++ {0.0} {} {897.CG2} 21.70060 0.21727 0.36647 ++ {0.0} {} 0.0 100.0870 0 {} 0 25 {816.HG11} -0.06055 0.03033 0.04896 ++ {0.0} {} {816.CG1} 23.02285 0.25030 0.44399 ++ {0.0} {} 0.0 48.9723 0 {} 0 26 {816.HG12} 0.63905 0.02447 0.04941 ++ {0.0} {} {816.CG2} 23.73035 0.18731 0.30664 ++ {0.0} {} 0.0 42.0943 0 {} 0 27 {831.HG11} 0.67228 0.02615 0.04676 ++ {0.0} {} {831.CG1} 22.31026 0.18551 0.29724 ++ {0.0} {} 0.0 38.4142 0 {} 0 28 {831.HG21} 1.46211 0.03446 0.04961 ++ {0.0} {} {831.CG2} 24.95169 0.22085 0.33727 ++ {0.0} {} 0.0 32.3054 0 {} 0 29 {839.HG21} 1.02983 0.02813 0.05567 ++ {0.0} {} {839.CG2} 21.49241 0.23027 0.52762 ++ {0.0} {} 0.0 202.1330 0 {} 0 30 {839.HG11} 0.95807 0.02321 0.05769 ++ {0.0} {} {839.CG1} 20.82369 0.22317 0.51897 ++ {0.0} {} 0.0 191.0100 0 {} 0 31 {859.HG21} 0.77638 0.02779 0.02856 ++ {0.0} {} {859.CG2} 20.71565 0.30320 0.31017 ++ {0.0} {} 0.0 15.6369 0 {} 0 32 {891.HG} 0.91306 0.03345 0.04209 ++ {0.0} {} {891.CG} 25.80539 0.24153 0.32019 ++ {0.0} {} 0.0 44.2476 0 {} 0 33 {891.HD11} 0.99613 0.03245 0.03884 ++ {0.0} {} {891.CD1} 22.73370 0.38190 0.45201 ++ {0.0} {} 0.0 43.3068 0 {} 0 34 {790.HD11} 0.98336 0.03120 0.04581 ++ {0.0} {} {790.CD1} 23.64128 0.35506 0.50019 ++ {0.0} {} 0.0 80.4076 0 {} 0 35 {790.HD21} 0.95603 0.02139 0.04605 ++ {0.0} {} {790.CD2} 24.38160 0.20234 0.37224 ++ {0.0} {} 0.0 118.1800 0 {} 0 36 {846.HE1} 2.02970 0.01732 0.04121 ++ {0.0} {} {846.CE} 16.79366 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 37 {810.HE1} 2.01146 0.01732 0.04121 ++ {0.0} {} {810.CE} 16.42249 0.19328 0.54727 ++ {0.0} {} 0.0 -204.4790 0 {} 0 38 {785.HE1} 2.11440 0.01982 0.04636 ++ {0.0} {} {785.CE} 17.08008 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 39 {825.HE1} 2.10983 0.01982 0.04636 ++ {0.0} {} {825.CE} 17.25683 0.24541 0.55382 ++ {0.0} {} 0.0 -522.3780 0 {} 0 40 {837.HD11} 0.04018 0.03216 0.06255 ++ {0.0} {} {837.CD1} 23.39497 0.18037 0.33727 ++ {0.0} {} 0.0 60.1236 0 {} 0 41 {837.CD2} 0.32396 0.03506 0.06479 ++ {0.0} {} {837.HD21} 25.68690 0.22681 0.48363 ++ {0.0} {} 0.0 47.3791 0 {} 0 42 {828.HD21} 0.74920 0.02657 0.04996 ++ {0.0} {} {828.CD2} 24.27414 0.35810 0.53110 ++ {0.0} {} 0.0 36.0124 0 {} 0 43 {828.HD11} 0.54282 0.03535 0.05952 ++ {0.0} {} {828.CD1} 25.59363 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 44 {845.HD11} 1.07662 0.02769 0.04239 ++ {0.0} {} {845.CD1} 25.18075 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 45 {845.HD21} 1.00250 0.02769 0.04239 ++ {0.0} {} {845.CD2} 25.11716 0.25545 0.41228 ++ {0.0} {} 0.0 85.0256 0 {} 0 46 {875.HD11} 1.11111 0.03039 0.04787 ++ {0.0} {} {875.CD1} 23.48293 0.35580 0.50102 ++ {0.0} {} 0.0 25.5270 0 {} 0 47 {875.HG} 0.89098 0.02877 0.06527 ++ {0.0} {} {875.CG} 27.75128 0.20908 0.40159 ++ {0.0} {} 0.0 19.2372 0 {} 0 48 {859.HG11} 0.86066 0.02942 0.04952 ++ {0.0} {} {859.CG1} 21.08926 0.19429 0.35289 ++ {0.0} {} 0.0 107.4310 0 {} 0 49 {861.HG2} 1.13879 0.02522 0.04896 ++ {0.0} {} {861.CG} 24.79656 0.20216 0.18332 ++ {0.0} {} 0.0 -7.1552 0 {} 0 50 {858.HG2} 0.83422 0.02903 0.05380 ++ {0.0} {} {858.CG} 24.04692 0.18323 0.34375 ++ {0.0} {} 0.0 74.8521 0 {} 0 51 {} 0.74612 0.03379 0.06695 ++ {0.0} {} {} 25.78984 0.25175 0.52041 ++ {0.0} {} 0.0 56.5291 0 {} 0 52 {827.CD1} 1.35159 0.02588 0.04863 ++ {0.0} {} {827.HD11} 23.82142 0.24487 0.46872 ++ {0.0} {} 0.0 44.5961 0 {} 0 53 {877.HG} 1.13293 0.03669 0.04371 ++ {0.0} {} {877.CG} 24.27343 0.34774 0.40636 ++ {0.0} {} 0.0 13.3344 0 {} 0 54 {877.HD11} 0.65573 0.04443 0.04490 ++ {0.0} {} {877.CD1} 26.09414 0.30116 0.30583 ++ {0.0} {} 0.0 9.9315 0 {} 0 55 {886.HD11} 0.56113 0.03535 0.05952 ++ {0.0} {} {886.CD1} 25.82910 0.21764 0.39946 ++ {0.0} {} 0.0 26.8877 0 {} 0 56 {827.HD21} 1.20329 0.03113 0.04730 ++ {0.0} {} {827.CD2} 27.69307 0.26022 0.42385 ++ {0.0} {} 0.0 36.3609 0 {} 0 57 {865.HG} 1.04270 0.02949 0.06295 ++ {0.0} {} {865.CG} 25.51691 0.25545 0.48986 ++ {0.0} {} 0.0 85.0256 0 {} 0 58 {} 0.98575 0.02640 0.05056 ++ {0.0} {} {} 25.31029 0.25203 0.53773 ++ {0.0} {} 0.0 126.9975 0 {} 0 59 {886.HG} 1.47281 0.03536 0.06710 ++ {0.0} {} {886.CG} 29.98240 0.21444 0.41588 ++ {0.0} {} 0.0 21.2955 0 {} 0 60 {837.HG} 1.16838 0.04156 0.04173 ++ {0.0} {} {837.CG} 26.46495 0.23647 0.23789 ++ {0.0} {} 0.0 4.0289 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 3845 Hz . . . . . . 27477 5 2 . . C 13 C 1 . 12000 Hz . . . . . . 27477 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_hnca _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hnca _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D HNCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hnca.nv 3061.7199707 4500.0 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 1 {876.H} 9.35497 0.04230 0.12516 ++ {0.0} {i.hn} {876.ca} 53.02972 0.57678 0.88147 ++ {0.0} {i.ca} {876.N} 129.61960 1.61043 2.68021 ++ {0.0} {i.n} 0.0 2.1974 1 {} 0 2 {789.H} 9.21673 0.03556 0.04941 ++ {0.0} {i.hn} {788.ca} 61.79315 0.41011 0.53076 ++ {0.0} {i-1.ca} {789.N} 129.40025 1.36759 1.76241 ++ {0.0} {i.n} 0.0 1.0371 1 {} 0 3 {789.H} 9.21379 0.05712 0.10167 ++ {0.0} {i.hn} {789.ca} 53.34305 0.54112 0.84056 ++ {0.0} {i.ca} {789.N} 129.36110 1.66185 2.56787 ++ {0.0} {i.n} 0.0 1.6220 1 {} 0 4 {875.H} 9.12009 0.04508 0.05087 ++ {0.0} {i.hn} {874.CA} 54.19526 0.50354 0.57561 ++ {0.0} {i-1.ca} {875.N} 129.41689 1.59482 1.89092 ++ {0.0} {i.n} 0.0 0.9059 1 {} 0 5 {875.H} 9.12045 0.04012 0.08253 ++ {0.0} {i.hn} {875.ca} 53.06908 0.60535 0.83447 ++ {0.0} {i.ca} {875.N} 129.41013 1.59432 2.41607 ++ {0.0} {i.n} 0.0 1.5224 1 {} 0 6 {857.H} 9.42936 0.05575 0.07965 ++ {0.0} {i.hn} {857.ca} 53.20325 0.12248 0.17496 ++ {0.0} {i-1,i.ca} {857.N} 128.79826 2.04331 2.90590 ++ {0.0} {i.n} 0.0 1.2766 1 {} 0 7 {857.H} 9.43502 0.02288 0.03269 ++ {0.0} {i.hn} {856.CA} 60.26435 0.24298 0.34712 ++ {0.0} {i-1.ca} {857.N} 128.05850 1.39065 0.87048 ++ {0.0} {i.n} 0.0 0.5369 1 {} 0 8 {877.H} 9.01709 0.03057 0.03813 ++ {0.0} {i.hn} {} 52.95734 0.36493 0.54664 ++ {0.0} {i-1.ca} {877.N} 127.67782 1.33171 1.75498 ++ {0.0} {i.n} 0.0 1.0814 1 {} 0 9 {877.H} 9.01458 0.03092 0.03612 ++ {0.0} {i.hn} {877.CA} 50.55856 0.30836 0.37247 ++ {0.0} {i.ca} {877.N} 127.54781 1.45662 1.76067 ++ {0.0} {i.n} 0.0 0.9323 1 {} 0 10 {790.H} 8.76629 0.03918 0.06276 ++ {0.0} {i.hn} {} 58.10940 0.51596 0.74717 ++ {0.0} {i.ca} {790.N} 126.37727 1.50738 2.50737 ++ {0.0} {i.n} 0.0 2.1916 1 {} 0 11 {853.H} 8.52220 0.03033 0.06970 ++ {0.0} {i.hn} {853.CA} 58.14550 0.54369 0.84410 ++ {0.0} {i.ca} {853.N} 126.57630 1.55620 2.64280 ++ {0.0} {i.n} 0.0 2.4447 1 {} 0 12 {853.H} 8.51947 0.04801 0.05563 ++ {0.0} {i.hn} {852.CA} 55.63520 0.50764 0.58055 ++ {0.0} {i-1.ca} {853.N} 126.67924 1.83441 2.23348 ++ {0.0} {i.n} 0.0 0.9428 1 {} 0 13 {903.H} 8.12970 0.03432 0.08143 ++ {0.0} {i.hn} {903.CA} 58.19664 0.48499 1.09284 ++ {0.0} {i.ca} {903.N} 127.65495 1.54374 3.02113 ++ {0.0} {i.n} 0.0 17.1641 1 {} 0 14 {903.H} 8.13032 0.03419 0.06825 ++ {0.0} {i.hn} {902.ca} 55.74076 0.50424 1.00302 ++ {0.0} {i-1.ca} {903.N} 127.64417 1.56762 2.97285 ++ {0.0} {i.n} 0.0 7.1211 1 {} 0 15 {858.H} 7.21000 0.04322 0.05700 ++ {0.0} {i.hn} {} 57.16083 0.56429 0.71674 ++ {0.0} {i.ca} {858.N} 126.50883 1.29996 1.81598 ++ {0.0} {i.n} 0.0 0.9786 1 {} 0 16 {858.H} 7.20716 0.05053 0.05202 ++ {0.0} {i.hn} {} 53.09293 0.47177 0.48661 ++ {0.0} {i-1.ca} {858.N} 126.45102 1.48587 1.59126 ++ {0.0} {i.n} 0.0 0.6352 1 {} 0 17 {837.H} 8.28889 0.04185 0.08112 ++ {0.0} {i.hn} {837.CA} 51.82090 0.61333 1.04794 ++ {0.0} {i.ca} {837.N} 125.37274 1.65419 3.03013 ++ {0.0} {i.n} 0.0 3.5085 1 {} 0 18 {837.H} 8.28808 0.03828 0.06731 ++ {0.0} {i.hn} {836.ca} 55.11661 0.43341 0.69433 ++ {0.0} {i-1.ca} {837.N} 125.07393 1.60540 2.66890 ++ {0.0} {i.n} 0.0 1.7484 1 {} 0 19 {790.H} 8.75719 0.02037 0.04414 ++ {0.0} {i.hn} {789.CA} 53.34208 0.35617 0.55998 ++ {0.0} {i-1.ca} {790.N} 126.39922 1.29019 2.14183 ++ {0.0} {i.n} 0.0 1.7362 1 {} 0 20 {807.H} 9.10322 0.03404 0.05710 ++ {0.0} {i.hn} {807.ca} 59.42947 0.59166 0.81574 ++ {0.0} {i.ca} {807.N} 126.26844 1.56607 2.42340 ++ {0.0} {i.n} 0.0 1.3041 1 {} 0 21 {807.H} 9.09878 0.04153 0.05624 ++ {0.0} {i.hn} {} 60.38672 0.50660 0.70927 ++ {0.0} {i-1.ca} {807.N} 126.24753 1.72812 2.43371 ++ {0.0} {i.n} 0.0 0.9974 1 {} 0 22 {852.H} 8.43352 0.03677 0.06098 ++ {0.0} {i.hn} {} 64.65097 0.49068 0.66032 ++ {0.0} {i-1.ca} {852.N} 124.97887 1.46640 2.11012 ++ {0.0} {i.n} 0.0 1.0519 1 {} 0 23 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 24 {859.H} 6.53613 0.03543 0.04210 ++ {0.0} {i.hn} {859.ca} 60.11056 0.29938 0.37948 ++ {0.0} {i-1,i.ca} {859.N} 124.83772 1.38486 1.77747 ++ {0.0} {i.n} 0.0 0.8237 1 {} 0 25 {843.H} 9.35995 0.03817 0.07326 ++ {0.0} {i.hn} {843.CA} 55.24383 0.53820 0.98829 ++ {0.0} {i.ca} {843.N} 123.57353 1.61150 2.85267 ++ {0.0} {i.n} 0.0 2.5681 1 {} 0 26 {843.H} 9.36708 0.03324 0.03684 ++ {0.0} {i.hn} {842.ca} 63.22199 0.47536 0.50444 ++ {0.0} {i-1.ca} {843.N} 124.23390 1.50049 1.76199 ++ {0.0} {i.n} 0.0 0.7147 1 {} 0 27 {846.H} 9.03560 0.02980 0.04370 ++ {0.0} {i.hn} {} 56.70834 0.50232 0.62506 ++ {0.0} {i-1.ca} {846.N} 123.29575 1.57054 2.09814 ++ {0.0} {i.n} 0.0 0.8887 1 {} 0 28 {846.H} 9.03277 0.03734 0.10841 ++ {0.0} {i.hn} {846.ca} 53.90749 0.54295 0.84295 ++ {0.0} {i.ca} {846.N} 123.29913 1.43120 2.42495 ++ {0.0} {i.n} 0.0 1.9309 1 {} 0 29 {898.H} 8.39302 0.03679 0.10323 ++ {0.0} {i.hn} {898.CA} 57.11628 0.48686 0.89712 ++ {0.0} {i.ca} {898.N} 123.04630 1.58713 3.09379 ++ {0.0} {i.n} 0.0 11.6404 1 {} 0 30 {788.H} 8.40219 0.03578 0.09650 ++ {0.0} {i.hn} {788.ca} 61.75082 0.58795 0.99147 ++ {0.0} {i.ca} {788.N} 124.55886 1.43337 2.68503 ++ {0.0} {i.n} 0.0 4.6552 1 {} 0 31 {880.H} 8.29900 0.04526 0.10241 ++ {0.0} {i.hn} {880.ca} 59.40009 0.44139 0.89450 ++ {0.0} {i.ca} {880.N} 123.71336 1.87682 4.81612 ++ {0.0} {i.n} 0.0 2.1752 1 {} 0 32 {854.H} 9.40584 0.04469 0.09240 ++ {0.0} {i.hn} {854.CA} 58.83651 0.59063 0.91629 ++ {0.0} {i.ca} {854.N} 123.00785 1.59580 2.64347 ++ {0.0} {i.n} 0.0 1.7182 1 {} 0 33 {854.H} 9.40413 0.04145 0.06452 ++ {0.0} {i.hn} {853.CA} 58.16979 0.36743 0.52489 ++ {0.0} {i-1.ca} {854.N} 122.93596 1.40805 1.91124 ++ {0.0} {i.n} 0.0 0.9184 1 {} 0 34 {800.H} 9.12183 0.03793 0.06738 ++ {0.0} {i.hn} {799.ca} 55.87968 0.61238 0.87482 ++ {0.0} {i-1.ca} {800.N} 122.97072 1.45621 2.42156 ++ {0.0} {i.n} 0.0 1.7508 1 {} 0 35 {800.H} 9.12372 0.03831 0.07324 ++ {0.0} {i.hn} {800.CA} 55.10817 0.45754 0.87105 ++ {0.0} {i.ca} {800.N} 122.98741 1.42942 2.47830 ++ {0.0} {i.n} 0.0 2.2168 1 {} 0 36 {829.H} 8.77977 0.05430 0.06074 ++ {0.0} {i.hn} {} 57.22058 0.53351 0.57791 ++ {0.0} {i.ca} {829.N} 123.04730 1.40145 1.58632 ++ {0.0} {i.n} 0.0 0.6798 1 {} 0 37 {839.H} 8.68736 0.03821 0.08002 ++ {0.0} {i.hn} {} 62.03842 0.39323 0.84316 ++ {0.0} {i-1.ca} {839.N} 123.05798 1.48766 2.70885 ++ {0.0} {i.n} 0.0 3.2948 1 {} 0 38 {839.H} 8.68723 0.03850 0.07794 ++ {0.0} {i.hn} {839.ca} 65.61958 0.57865 1.03704 ++ {0.0} {i.ca} {839.N} 123.03065 1.61641 3.00641 ++ {0.0} {i.n} 0.0 4.2133 1 {} 0 39 {812.H} 8.46847 0.04265 0.06717 ++ {0.0} {i.hn} {812.ca} 63.07681 0.60829 0.89816 ++ {0.0} {i.ca} {812.N} 122.74174 1.61817 2.77049 ++ {0.0} {i.n} 0.0 2.0500 1 {} 0 40 {898.H} 8.39135 0.03791 0.06772 ++ {0.0} {i.hn} {897.ca} 62.61777 0.60977 1.02669 ++ {0.0} {i-1.ca} {898.N} 123.02126 1.56143 2.84398 ++ {0.0} {i.n} 0.0 3.3042 1 {} 0 41 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {} 59.53424 0.60401 1.06085 ++ {0.0} {i.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 42 {792.H} 7.86673 0.04037 0.05386 ++ {0.0} {i.hn} {} 56.48771 0.63033 0.79481 ++ {0.0} {i-1.ca} {792.N} 121.68182 1.60074 2.07838 ++ {0.0} {i.n} 0.0 0.8411 1 {} 0 43 {836.H} 7.75358 0.04303 0.06945 ++ {0.0} {i.hn} {} 61.74705 0.35473 0.56733 ++ {0.0} {i-1,i.ca} {836.N} 121.53342 1.52491 2.56858 ++ {0.0} {i.n} 0.0 1.8700 1 {} 0 44 {836.H} 7.75688 0.03284 0.05562 ++ {0.0} {i.hn} {} 56.22506 0.53568 0.81843 ++ {0.0} {i-1,i.ca} {836.N} 121.45512 1.71107 2.78521 ++ {0.0} {i.n} 0.0 1.5855 1 {} 0 45 {797.H} 6.85851 0.03314 0.09438 ++ {0.0} {i.hn} {797.ca} 51.18731 0.49909 1.14435 ++ {0.0} {i.ca} {797.N} 121.45088 1.58271 3.04881 ++ {0.0} {i.n} 0.0 8.0094 1 {} 0 46 {830.H} 8.82469 0.04296 0.10241 ++ {0.0} {i.hn} {830.CA} 60.43646 0.53018 0.85350 ++ {0.0} {i.ca} {830.N} 122.83011 1.55717 2.72352 ++ {0.0} {i.n} 0.0 2.3514 1 {} 0 47 {815.H} 8.74204 0.04580 0.09504 ++ {0.0} {i.hn} {815.ca} 60.62081 0.54456 0.99292 ++ {0.0} {i.ca} {815.N} 122.99012 1.54865 2.75114 ++ {0.0} {i.n} 0.0 2.6403 1 {} 0 48 {829.H} 8.78656 0.05235 0.12516 ++ {0.0} {i.hn} {} 59.01718 0.57729 1.10053 ++ {0.0} {i-1.ca} {829.N} 123.02251 1.63358 3.07301 ++ {0.0} {i.n} 0.0 4.9658 1 {} 0 49 {828.H} 8.69656 0.04352 0.09180 ++ {0.0} {i.hn} {828.ca} 58.92324 0.69332 1.24980 ++ {0.0} {i.ca} {828.N} 121.46967 2.27897 5.56414 ++ {0.0} {i.n} 0.0 3.2189 1 {} 0 50 {812.H} 8.47289 0.04687 0.05772 ++ {0.0} {i.hn} {811.ca} 57.75110 0.40470 0.48829 ++ {0.0} {i-1.ca} {812.N} 122.79440 1.42500 2.00168 ++ {0.0} {i.n} 0.0 0.9914 1 {} 0 51 {797.H} 6.85899 0.03230 0.05164 ++ {0.0} {i.hn} {796.ca} 56.09040 0.62486 0.94464 ++ {0.0} {i-1.ca} {797.N} 121.41978 1.58112 2.54692 ++ {0.0} {i.n} 0.0 1.5165 1 {} 0 52 {836.H} 7.75192 0.04512 0.10724 ++ {0.0} {i.hn} {836.ca} 55.08960 0.53482 1.10205 ++ {0.0} {i-1,i.ca} {836.N} 121.15023 1.60160 3.05890 ++ {0.0} {i.n} 0.0 6.5502 1 {} 0 53 {895.H} 7.68837 0.03381 0.08778 ++ {0.0} {i.hn} {895.CA} 57.73694 0.35702 0.80341 ++ {0.0} {i.ca} {895.N} 121.25123 1.45867 2.70182 ++ {0.0} {i.n} 0.0 3.9942 1 {} 0 54 {803.H} 8.83338 0.04042 0.08280 ++ {0.0} {i.hn} {803.CA} 50.20012 0.45224 0.91439 ++ {0.0} {i.ca} {803.N} 121.19810 1.54850 2.79505 ++ {0.0} {i.n} 0.0 3.0265 1 {} 0 55 {798.H} 8.88061 0.04171 0.05772 ++ {0.0} {i.hn} {797.ca} 51.23576 0.42420 0.56454 ++ {0.0} {i-1.ca} {798.N} 121.20238 1.44205 2.14459 ++ {0.0} {i.n} 0.0 1.1508 1 {} 0 56 {803.H} 8.83435 0.04503 0.06168 ++ {0.0} {i.hn} {} 56.57996 0.53803 0.66883 ++ {0.0} {i-1.ca} {803.N} 121.13142 1.52598 2.08181 ++ {0.0} {i.n} 0.0 0.9283 1 {} 0 57 {798.H} 8.88821 0.03034 0.08621 ++ {0.0} {i.hn} {798.ca} 59.18924 0.54285 0.82392 ++ {0.0} {i.ca} {798.N} 121.08131 1.85495 3.07491 ++ {0.0} {i.n} 0.0 1.7240 1 {} 0 58 {902.H} 8.15846 0.02813 0.07965 ++ {0.0} {i.hn} {901.ca} 45.45933 0.46219 0.91441 ++ {0.0} {i-1.ca} {902.N} 119.85426 1.59443 3.08512 ++ {0.0} {i.n} 0.0 9.0701 1 {} 0 59 {785.H} 8.23658 0.02503 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37885 0.48992 0.90770 ++ {0.0} {i-1.ca} {785.N} 119.83819 1.58042 3.06414 ++ {0.0} {i.n} 0.0 9.6451 1 {} 0 60 {900.H} 8.11505 0.04377 0.10844 ++ {0.0} {i.hn} {900.ca} 57.94888 0.58557 1.26503 ++ {0.0} {i.ca} {900.N} 119.85880 1.60051 3.13389 ++ {0.0} {i.n} 0.0 14.0725 1 {} 0 61 {902.H} 8.15981 0.04383 0.08775 ++ {0.0} {i.hn} {902.ca} 55.75226 0.54443 1.26033 ++ {0.0} {i.ca} {902.N} 119.82119 1.57044 3.09490 ++ {0.0} {i.n} 0.0 20.1551 1 {} 0 62 {785.H} 8.23805 0.04653 0.10241 ++ {0.0} {i.hn} {785.ca} 55.51689 0.55711 1.24698 ++ {0.0} {i.ca} {785.N} 119.84245 1.59760 3.15189 ++ {0.0} {i.n} 0.0 21.7643 1 {} 0 63 {799.H} 8.33614 0.04808 0.12516 ++ {0.0} {i.hn} {799.ca} 55.85786 0.56914 1.15916 ++ {0.0} {i.ca} {799.N} 121.46543 1.71282 3.18328 ++ {0.0} {i.n} 0.0 4.1709 1 {} 0 64 {855.H} 8.48481 0.02834 0.06002 ++ {0.0} {i.hn} {854.CA} 58.86314 0.44603 0.62250 ++ {0.0} {i-1.ca} {855.N} 121.43207 1.70537 2.66976 ++ {0.0} {i.n} 0.0 1.3583 1 {} 0 65 {895.H} 7.68611 0.03874 0.05243 ++ {0.0} {i.hn} {894.ca} 63.56359 0.44629 0.59094 ++ {0.0} {i-1.ca} {895.N} 121.21386 1.47879 2.04285 ++ {0.0} {i.n} 0.0 0.9541 1 {} 0 66 {806.H} 7.75447 0.04072 0.10553 ++ {0.0} {i.hn} {806.ca} 60.24574 0.53936 1.26034 ++ {0.0} {i.ca} {806.N} 119.86913 1.55052 2.97804 ++ {0.0} {i.n} 0.0 7.4389 1 {} 0 67 {826.H} 7.98336 0.03578 0.08794 ++ {0.0} {i.hn} {826.CA} 59.20860 0.53210 1.22079 ++ {0.0} {i.ca} {826.N} 119.84279 1.59493 3.02712 ++ {0.0} {i.n} 0.0 5.7835 1 {} 0 68 {822.H} 8.40239 0.03301 0.12721 ++ {0.0} {i.hn} {} 60.21815 0.29638 1.45804 ++ {0.0} {i.ca} {822.N} 119.69955 1.25804 2.39308 ++ {0.0} {i.n} 0.0 6.0362 1 {} 0 69 {845.H} 6.68327 0.04075 0.09330 ++ {0.0} {i.hn} {845.ca} 56.78861 0.49286 1.17721 ++ {0.0} {i.ca} {845.N} 119.87016 1.56033 2.95069 ++ {0.0} {i.n} 0.0 5.4178 1 {} 0 70 {842.H} 9.43684 0.04481 0.06082 ++ {0.0} {i.hn} {841.ca} 44.69859 0.45622 0.63455 ++ {0.0} {i-1.ca} {842.N} 118.58072 1.61210 2.45648 ++ {0.0} {i.n} 0.0 1.2392 1 {} 0 71 {842.H} 9.44575 0.06067 0.08106 ++ {0.0} {i.hn} {842.ca} 63.24269 0.49691 0.67962 ++ {0.0} {i.ca} {842.N} 118.42544 1.58736 2.45440 ++ {0.0} {i.n} 0.0 1.3005 1 {} 0 72 {870.H} 9.04255 0.03882 0.07695 ++ {0.0} {i.hn} {870.CA} 65.21534 0.47564 0.73877 ++ {0.0} {i.ca} {870.N} 119.62865 1.53030 2.56828 ++ {0.0} {i.n} 0.0 1.8344 1 {} 0 73 {870.H} 9.04256 0.02841 0.04144 ++ {0.0} {i.hn} {869.ca} 53.37614 0.49122 0.67183 ++ {0.0} {i-1.ca} {870.N} 119.55759 1.36572 2.06164 ++ {0.0} {i.n} 0.0 1.2034 1 {} 0 74 {804.H} 8.98505 0.03726 0.08070 ++ {0.0} {i.hn} {804.ca} 58.33986 0.52332 0.91755 ++ {0.0} {i.ca} {804.N} 119.77538 1.55114 2.83402 ++ {0.0} {i.n} 0.0 3.4125 1 {} 0 75 {804.H} 8.98448 0.03767 0.07595 ++ {0.0} {i.hn} {803.ca} 50.13409 0.44831 0.80370 ++ {0.0} {i-1.ca} {804.N} 119.79524 1.61789 2.84061 ++ {0.0} {i.n} 0.0 2.4162 1 {} 0 76 {801.H} 9.18081 0.04121 0.04802 ++ {0.0} {i.hn} {} 58.22786 0.54842 0.60212 ++ {0.0} {i.ca} {801.N} 118.64077 1.65566 1.87147 ++ {0.0} {i.n} 0.0 0.6786 1 {} 0 77 {801.H} 9.16716 0.02539 0.02868 ++ {0.0} {i.hn} {800.ca} 55.14971 0.39498 0.49213 ++ {0.0} {i-1.ca} {801.N} 119.57432 1.51706 1.67647 ++ {0.0} {i.n} 0.0 0.6595 1 {} 0 78 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {824.ca} 61.04932 0.59380 0.97608 ++ {0.0} {i.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 79 {824.H} 8.70246 0.03534 0.05863 ++ {0.0} {i.hn} {} 59.71429 0.53073 0.75818 ++ {0.0} {i-1.ca} {824.N} 119.84933 1.73330 2.63818 ++ {0.0} {i.n} 0.0 1.2348 1 {} 0 80 {811.H} 8.65086 0.04908 0.09082 ++ {0.0} {i.hn} {811.ca} 57.78199 0.47071 1.12544 ++ {0.0} {i.ca} {811.N} 119.69754 1.48656 2.71588 ++ {0.0} {i.n} 0.0 3.4106 1 {} 0 81 {822.H} 8.40391 0.03081 0.07321 ++ {0.0} {i.hn} {821.ca} 57.82534 0.25991 0.40933 ++ {0.0} {i-1.ca} {822.N} 119.70023 1.28936 2.32102 ++ {0.0} {i.n} 0.0 2.9528 1 {} 0 82 {890.H} 8.30212 0.04318 0.12736 ++ {0.0} {i.hn} {890.CA} 58.03424 0.51570 1.40803 ++ {0.0} {i.ca} {890.N} 119.68182 1.42290 2.64313 ++ {0.0} {i.n} 0.0 4.1435 1 {} 0 83 {871.H} 8.23388 0.03525 0.08976 ++ {0.0} {i.hn} {871.ca} 60.16315 0.53051 1.00711 ++ {0.0} {i.ca} {871.N} 118.35996 2.71290 3.87558 ++ {0.0} {i.n} 0.0 5.6728 1 {} 0 84 {814.H} 8.20244 0.03327 0.07992 ++ {0.0} {i.hn} {813.ca} 59.53424 0.60401 1.06085 ++ {0.0} {i-1.ca} {814.N} 122.76530 1.63246 3.01412 ++ {0.0} {i.n} 0.0 3.8414 1 {} 0 85 {885.H} 7.60387 0.04943 0.07098 ++ {0.0} {i.hn} {} 60.33467 0.77568 1.10811 ++ {0.0} {i-1,i.ca} {885.N} 119.78237 1.54785 2.40848 ++ {0.0} {i.n} 0.0 1.3292 1 {} 0 86 {885.H} 7.60176 0.05315 0.13392 ++ {0.0} {i.hn} {} 58.93929 0.82257 1.17509 ++ {0.0} {i-1,i.ca} {885.N} 119.73270 1.48689 2.79362 ++ {0.0} {i.n} 0.0 4.8707 1 {} 0 87 {886.H} 7.17358 0.05474 0.09504 ++ {0.0} {i.hn} {886.CA} 59.47763 0.51155 0.86275 ++ {0.0} {i.ca} {886.N} 119.85170 1.53791 2.66310 ++ {0.0} {i.n} 0.0 2.1992 1 {} 0 88 {886.H} 7.16695 0.03140 0.04038 ++ {0.0} {i.hn} {} 58.77678 0.36743 0.52489 ++ {0.0} {i-1.ca} {886.N} 119.83826 1.58275 2.11690 ++ {0.0} {i.n} 0.0 0.8908 1 {} 0 89 {845.H} 6.68183 0.04252 0.05072 ++ {0.0} {i.hn} {844.ca} 53.22742 0.52490 0.64437 ++ {0.0} {i-1.ca} {845.N} 119.79969 1.66067 2.12726 ++ {0.0} {i.n} 0.0 0.8208 1 {} 0 90 {896.H} 7.76431 0.04912 0.10435 ++ {0.0} {i.hn} {896.ca} 57.02314 0.89808 1.30339 ++ {0.0} {i.ca} {896.N} 119.47607 1.52697 2.79864 ++ {0.0} {i.n} 0.0 3.5299 1 {} 0 91 {893.H} 7.81199 0.03709 0.05419 ++ {0.0} {i.hn} {892.ca} 61.14349 0.43578 0.69754 ++ {0.0} {i-1.ca} {893.N} 119.79498 1.68673 2.65399 ++ {0.0} {i.n} 0.0 1.3836 1 {} 0 92 {893.H} 7.81288 0.03952 0.10241 ++ {0.0} {i.hn} {893.ca} 54.74745 0.55283 1.11547 ++ {0.0} {i.ca} {893.N} 119.86507 1.66797 3.10517 ++ {0.0} {i.n} 0.0 4.2656 1 {} 0 93 {869.H} 8.90081 0.05791 0.12084 ++ {0.0} {i.hn} {869.ca} 53.39179 0.58095 1.03685 ++ {0.0} {i.ca} {869.N} 118.31849 1.50406 2.56216 ++ {0.0} {i.n} 0.0 1.9904 1 {} 0 94 {869.H} 8.89297 0.03766 0.07011 ++ {0.0} {i.hn} {868.ca} 55.26163 0.41071 0.62456 ++ {0.0} {i-1.ca} {869.N} 118.30709 1.34304 2.27433 ++ {0.0} {i.n} 0.0 1.9250 1 {} 0 95 {862.H} 8.95655 0.02963 0.05802 ++ {0.0} {i.hn} {} 53.66991 0.66320 0.91968 ++ {0.0} {i-1.ca} {862.N} 118.02966 1.55722 2.36038 ++ {0.0} {i.n} 0.0 1.2187 1 {} 0 96 {849.H} 8.83906 0.03482 0.05969 ++ {0.0} {i.hn} {848.ca} 61.29126 0.47124 0.70285 ++ {0.0} {i-1.ca} {849.N} 118.10925 1.44183 2.29567 ++ {0.0} {i.n} 0.0 1.4472 1 {} 0 97 {862.H} 8.95040 0.03117 0.05690 ++ {0.0} {i.hn} {} 59.19305 0.34021 0.66802 ++ {0.0} {i.ca} {862.N} 118.03630 1.62377 2.67704 ++ {0.0} {i.n} 0.0 1.6798 1 {} 0 98 {871.H} 8.23419 0.02870 0.04077 ++ {0.0} {i.hn} {870.ca} 65.20136 0.41045 0.57452 ++ {0.0} {i-1.ca} {871.N} 118.13928 1.53338 2.20505 ++ {0.0} {i.n} 0.0 1.0502 1 {} 0 99 {816.H} 8.03359 0.05401 0.10503 ++ {0.0} {i.hn} {816.ca} 66.55981 0.52405 0.94116 ++ {0.0} {i.ca} {816.N} 118.09940 1.51855 2.73992 ++ {0.0} {i.n} 0.0 3.0156 1 {} 0 100 {817.H} 7.82202 0.03545 0.04349 ++ {0.0} {i.hn} {816.ca} 66.60782 0.51799 0.61638 ++ {0.0} {i-1.ca} {817.N} 117.75744 1.52296 1.97175 ++ {0.0} {i.n} 0.0 0.8367 1 {} 0 101 {867.H} 8.13970 0.05422 0.07004 ++ {0.0} {i.hn} {} 62.84332 0.62507 0.86395 ++ {0.0} {i-1.ca} {867.N} 117.84747 1.70169 2.44582 ++ {0.0} {i.n} 0.0 1.0488 1 {} 0 102 {813.H} 8.09128 0.04843 0.05651 ++ {0.0} {i.hn} {812.ca} 63.03776 0.48517 0.57062 ++ {0.0} {i-1.ca} {813.N} 117.04234 1.57118 1.91182 ++ {0.0} {i.n} 0.0 0.7535 1 {} 0 103 {816.H} 8.03772 0.03801 0.05621 ++ {0.0} {i.hn} {815.ca} 60.58973 0.51632 0.73984 ++ {0.0} {i-1.ca} {816.N} 118.13316 1.45850 2.18102 ++ {0.0} {i.n} 0.0 1.1695 1 {} 0 104 {813.H} 8.09736 0.04581 0.07965 ++ {0.0} {i.hn} {813.ca} 59.55407 0.59371 1.01539 ++ {0.0} {i.ca} {813.N} 116.89826 2.64776 3.78252 ++ {0.0} {i.n} 0.0 2.8505 1 {} 0 105 {867.H} 8.14832 0.05934 0.09941 ++ {0.0} {i.hn} {867.ca} 54.72433 0.46551 0.76332 ++ {0.0} {i.ca} {867.N} 117.95894 1.47582 2.60322 ++ {0.0} {i.n} 0.0 2.4998 1 {} 0 106 {873.H} 7.88194 0.04160 0.06778 ++ {0.0} {i.hn} {873.CA} 54.87428 0.69754 1.16894 ++ {0.0} {i.ca} {873.N} 117.12098 1.58215 2.72449 ++ {0.0} {i.n} 0.0 2.1231 1 {} 0 107 {817.H} 7.82308 0.04569 0.11774 ++ {0.0} {i.hn} {817.ca} 59.24701 0.53073 0.75818 ++ {0.0} {i.ca} {817.N} 117.98766 1.55372 2.90814 ++ {0.0} {i.n} 0.0 4.6009 1 {} 0 108 {818.H} 7.82988 0.03925 0.07965 ++ {0.0} {i.hn} {818.ca} 58.55334 0.56501 0.99147 ++ {0.0} {i.ca} {818.N} 118.23622 1.53116 2.90949 ++ {0.0} {i.n} 0.0 5.9125 1 {} 0 109 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.CA} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 110 {795.H} 7.89490 0.04073 0.07965 ++ {0.0} {i.hn} {795.ca} 58.34594 0.69462 0.99232 ++ {0.0} {i-1,i.ca} {795.N} 118.17138 1.59973 3.05808 ++ {0.0} {i.n} 0.0 6.6779 1 {} 0 111 {892.H} 7.68483 0.03755 0.06532 ++ {0.0} {i.hn} {} 58.40302 0.40534 0.57749 ++ {0.0} {i-1.ca} {892.N} 118.18943 1.51404 2.52481 ++ {0.0} {i.n} 0.0 1.7754 1 {} 0 112 {892.H} 7.68208 0.05049 0.10577 ++ {0.0} {i.hn} {892.ca} 61.14171 0.51960 0.98689 ++ {0.0} {i.ca} {892.N} 118.15879 1.61253 2.99479 ++ {0.0} {i.n} 0.0 4.1327 1 {} 0 113 {825.H} 8.30008 0.03878 0.05684 ++ {0.0} {i.hn} {824.CA} 61.07511 0.62654 0.89419 ++ {0.0} {i-1.ca} {825.N} 118.17308 1.65823 2.58453 ++ {0.0} {i.n} 0.0 1.3371 1 {} 0 114 {825.H} 8.30056 0.03680 0.08975 ++ {0.0} {i.hn} {825.ca} 59.14783 0.42778 0.70310 ++ {0.0} {i.ca} {825.N} 118.19079 1.52793 2.86733 ++ {0.0} {i.n} 0.0 4.7832 1 {} 0 115 {887.H} 8.40378 0.03692 0.06501 ++ {0.0} {i.hn} {887.CA} 58.79708 0.59608 1.10811 ++ {0.0} {i.ca} {887.N} 119.16776 1.42145 2.38746 ++ {0.0} {i.n} 0.0 1.8419 1 {} 0 116 {809.H} 6.41935 0.04019 0.05423 ++ {0.0} {i.hn} {808.CA} 61.28243 0.48781 0.65185 ++ {0.0} {i-1.ca} {809.N} 116.53062 1.42966 1.99576 ++ {0.0} {i.n} 0.0 0.9770 1 {} 0 117 {809.H} 6.41941 0.05534 0.11371 ++ {0.0} {i.hn} {809.ca} 59.88183 0.47374 0.89579 ++ {0.0} {i.ca} {809.N} 116.62100 1.59425 2.80064 ++ {0.0} {i.n} 0.0 2.4258 1 {} 0 118 {820.H} 7.43553 0.03419 0.05189 ++ {0.0} {i.hn} {819.ca} 61.48534 0.46094 0.64021 ++ {0.0} {i-1.ca} {820.N} 115.25321 1.57251 2.36933 ++ {0.0} {i.n} 0.0 1.1964 1 {} 0 119 {820.H} 7.44252 0.03673 0.08914 ++ {0.0} {i.hn} {820.ca} 52.43965 0.53174 0.92191 ++ {0.0} {i.ca} {820.N} 115.37524 1.57188 2.83478 ++ {0.0} {i.n} 0.0 3.0023 1 {} 0 120 {872.H} 7.30517 0.03450 0.08665 ++ {0.0} {i.hn} {872.ca} 55.12931 0.54177 0.90202 ++ {0.0} {i.ca} {872.N} 115.24665 1.62541 2.85882 ++ {0.0} {i.n} 0.0 2.4471 1 {} 0 121 {872.H} 7.30662 0.04184 0.04124 ++ {0.0} {i.hn} {871.CA} 60.18616 0.32456 0.46366 ++ {0.0} {i-1.ca} {872.N} 115.29060 1.39513 1.37769 ++ {0.0} {i.n} 0.0 0.5829 1 {} 0 122 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 123 {888.H} 7.64139 0.03575 0.08537 ++ {0.0} {i.hn} {888.ca} 59.40186 0.59005 1.02328 ++ {0.0} {i-1,i.ca} {888.N} 116.72535 1.51204 2.80970 ++ {0.0} {i.n} 0.0 4.1624 1 {} 0 124 {848.H} 8.57763 0.03527 0.08814 ++ {0.0} {i.hn} {848.ca} 61.32747 0.57925 0.93053 ++ {0.0} {i.ca} {848.N} 116.49648 1.54499 2.80673 ++ {0.0} {i.n} 0.0 3.2190 1 {} 0 125 {848.H} 8.58131 0.02718 0.06249 ++ {0.0} {i.hn} {847.CA} 43.75877 0.49086 0.75446 ++ {0.0} {i-1.ca} {848.N} 116.49303 1.56315 2.70699 ++ {0.0} {i.n} 0.0 2.2001 1 {} 0 126 {821.H} 8.81189 0.03250 0.07831 ++ {0.0} {i.hn} {} 52.55684 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 127 {881.H} 9.14056 0.03947 0.07775 ++ {0.0} {i.hn} {881.CA} 56.95671 0.44361 0.67458 ++ {0.0} {i.ca} {881.N} 116.42150 1.55133 2.48644 ++ {0.0} {i.n} 0.0 1.4857 1 {} 0 128 {881.H} 9.14611 0.07367 0.08211 ++ {0.0} {i.hn} {880.ca} 59.41145 0.58104 0.62771 ++ {0.0} {i-1.ca} {881.N} 116.12880 1.57060 1.88659 ++ {0.0} {i.n} 0.0 0.7388 1 {} 0 129 {835.H} 8.17099 0.04775 0.10078 ++ {0.0} {i.hn} {835.CA} 57.71402 0.44804 1.47278 ++ {0.0} {i.ca} {835.N} 116.61951 1.54973 2.92800 ++ {0.0} {i.n} 0.0 5.3339 1 {} 0 130 {868.H} 8.59615 0.03936 0.10426 ++ {0.0} {i.hn} {868.CA} 55.30635 0.55102 1.67772 ++ {0.0} {i.ca} {868.N} 115.07436 1.45404 2.75668 ++ {0.0} {i.n} 0.0 5.6684 1 {} 0 131 {884.H} 8.38370 0.03560 0.10031 ++ {0.0} {i.hn} {884.ca} 60.49330 0.48172 1.00052 ++ {0.0} {i.ca} {884.N} 115.17863 1.54595 2.79683 ++ {0.0} {i.n} 0.0 3.0919 1 {} 0 132 {791.H} 8.34646 0.03742 0.07872 ++ {0.0} {i.hn} {791.ca} 56.42323 0.55318 0.98456 ++ {0.0} {i.ca} {791.N} 118.15489 1.51358 2.84342 ++ {0.0} {i.n} 0.0 4.8614 1 {} 0 133 {834.H} 8.05988 0.04934 0.06111 ++ {0.0} {i.hn} {833.CA} 45.39898 0.41016 0.57309 ++ {0.0} {i-1.ca} {834.N} 114.97162 1.51965 2.17280 ++ {0.0} {i.n} 0.0 1.0350 1 {} 0 134 {844.H} 7.14700 0.05387 0.10985 ++ {0.0} {i.hn} {844.ca} 53.18382 0.60003 1.02743 ++ {0.0} {i.ca} {844.N} 114.93068 1.56966 2.90769 ++ {0.0} {i.n} 0.0 3.9992 1 {} 0 135 {796.H} 7.16968 0.05591 0.09210 ++ {0.0} {i.hn} {796.ca} 56.13465 0.52266 0.74666 ++ {0.0} {i.ca} {796.N} 115.05386 1.56393 2.88651 ++ {0.0} {i.n} 0.0 3.8244 1 {} 0 136 {796.H} 7.16556 0.03245 0.05288 ++ {0.0} {i.hn} {795.CA} 58.40141 0.38109 0.59394 ++ {0.0} {i-1.ca} {796.N} 115.07744 1.30906 1.92753 ++ {0.0} {i.n} 0.0 1.1187 1 {} 0 137 {794.H} 7.43327 0.04440 0.09295 ++ {0.0} {i.hn} {794.CA} 58.68646 0.56512 0.86195 ++ {0.0} {i.ca} {794.N} 113.40339 1.50911 2.59460 ++ {0.0} {i.n} 0.0 2.1024 1 {} 0 138 {802.H} 7.44741 0.03589 0.08020 ++ {0.0} {i.hn} {802.ca} 56.49049 0.47672 1.10123 ++ {0.0} {i.ca} {802.N} 114.76981 1.58954 3.03534 ++ {0.0} {i.n} 0.0 6.5264 1 {} 0 139 {897.H} 7.78620 0.03492 0.06088 ++ {0.0} {i.hn} {} 56.94946 0.58937 0.92867 ++ {0.0} {i-1.ca} {897.N} 113.81730 1.74886 2.97366 ++ {0.0} {i.n} 0.0 1.9694 1 {} 0 140 {897.H} 7.78944 0.03619 0.08357 ++ {0.0} {i.hn} {897.ca} 62.58783 0.53277 1.12439 ++ {0.0} {i.ca} {897.N} 113.77334 1.56700 2.98841 ++ {0.0} {i.n} 0.0 6.3518 1 {} 0 141 {831.H} 8.01183 0.05635 0.10685 ++ {0.0} {i.hn} {831.ca} 65.76800 0.54364 0.89274 ++ {0.0} {i.ca} {831.N} 114.93709 1.51123 2.71775 ++ {0.0} {i.n} 0.0 2.9269 1 {} 0 142 {831.H} 8.00773 0.03068 0.03833 ++ {0.0} {i.hn} {830.CA} 60.44963 0.12248 0.17496 ++ {0.0} {i-1.ca} {831.N} 114.98354 2.38655 3.05992 ++ {0.0} {i.n} 0.0 0.8221 1 {} 0 143 {884.H} 8.37675 0.02222 0.02742 ++ {0.0} {i.hn} {883.CA} 61.56639 0.20413 0.29161 ++ {0.0} {i-1.ca} {884.N} 115.27435 1.03545 1.19762 ++ {0.0} {i.n} 0.0 0.6998 1 {} 0 144 {849.H} 8.83885 0.03389 0.10012 ++ {0.0} {i.hn} {849.ca} 52.62640 0.53629 1.09212 ++ {0.0} {i.ca} {849.N} 118.07988 1.60793 3.03295 ++ {0.0} {i.n} 0.0 5.1880 1 {} 0 145 {802.H} 7.45237 0.04957 0.12474 ++ {0.0} {i.hn} {801.ca} 58.07923 0.55551 1.00933 ++ {0.0} {i-1.ca} {802.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 146 {874.H} 7.09349 0.04957 0.12474 ++ {0.0} {i.hn} {874.ca} 54.20445 0.55551 1.00933 ++ {0.0} {i.ca} {874.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 147 {844.H} 7.14476 0.04957 0.21075 ++ {0.0} {i.hn} {843.ca} 55.20902 0.55551 1.00933 ++ {0.0} {i-1.ca} {844.N} 114.80487 1.49545 2.70698 ++ {0.0} {i.n} 0.0 3.1085 1 {} 0 148 {819.H} 7.24875 0.05260 0.11599 ++ {0.0} {i.hn} {819.ca} 61.53395 0.51164 1.13673 ++ {0.0} {i.ca} {819.N} 113.38593 1.57042 2.98320 ++ {0.0} {i.n} 0.0 5.8794 1 {} 0 149 {794.H} 7.43657 0.03183 0.03992 ++ {0.0} {i.hn} {793.CA} 58.10977 0.51233 0.58275 ++ {0.0} {i-1.ca} {794.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 150 {847.H} 8.60778 0.04196 0.06677 ++ {0.0} {i.hn} {} 53.81040 0.27762 0.44803 ++ {0.0} {i-1,i.ca} {847.N} 111.86674 1.59570 2.34630 ++ {0.0} {i.n} 0.0 1.1143 1 {} 0 151 {847.H} 8.60257 0.05590 0.08596 ++ {0.0} {i.hn} {847.ca} 43.80880 0.44425 0.75571 ++ {0.0} {i-1,i.ca} {847.N} 112.49799 1.52513 2.49674 ++ {0.0} {i.n} 0.0 1.6261 1 {} 0 152 {834.H} 8.06295 0.03790 0.10102 ++ {0.0} {i.hn} {834.ca} 59.64912 0.49404 1.04776 ++ {0.0} {i.ca} {834.N} 114.99179 1.75353 2.50504 ++ {0.0} {i.n} 0.0 5.8152 1 {} 0 153 {784.H} 8.61356 0.04586 0.06897 ++ {0.0} {i.hn} {} 58.49971 0.51465 0.91704 ++ {0.0} {i-1.ca} {784.N} 111.29160 1.58255 2.82898 ++ {0.0} {i.n} 0.0 2.7787 1 {} 0 154 {901.H} 8.45316 0.03242 0.06496 ++ {0.0} {i.hn} {900.CA} 57.90469 0.55046 0.99767 ++ {0.0} {i-1.ca} {901.N} 111.40744 1.52514 2.78274 ++ {0.0} {i.n} 0.0 3.3644 1 {} 0 155 {901.H} 8.45134 0.03331 0.08366 ++ {0.0} {i.hn} {901.ca} 45.47036 0.44040 0.88103 ++ {0.0} {i.ca} {901.N} 111.40677 1.56282 3.03848 ++ {0.0} {i.n} 0.0 10.5811 1 {} 0 156 {833.H} 8.55325 0.03982 0.05689 ++ {0.0} {i.hn} {833.ca} 45.40683 0.45790 0.91293 ++ {0.0} {i.ca} {833.N} 111.80640 1.67405 3.08989 ++ {0.0} {i.n} 0.0 3.8262 1 {} 0 157 {784.H} 8.61314 0.03411 0.07965 ++ {0.0} {i.hn} {784.ca} 45.37828 0.47610 0.81613 ++ {0.0} {i.ca} {784.N} 111.37177 1.58223 3.06862 ++ {0.0} {i.n} 0.0 9.7431 1 {} 0 158 {808.H} 7.66043 0.03193 0.05472 ++ {0.0} {i.hn} {807.ca} 59.41999 0.54840 0.78161 ++ {0.0} {i-1.ca} {808.N} 111.71239 1.53321 2.41293 ++ {0.0} {i.n} 0.0 1.3846 1 {} 0 159 {808.H} 7.65807 0.05231 0.08833 ++ {0.0} {i.hn} {808.ca} 61.29105 0.48679 0.98406 ++ {0.0} {i.ca} {808.N} 111.68153 1.48429 2.70840 ++ {0.0} {i.n} 0.0 3.3669 1 {} 0 160 {833.H} 8.55369 0.03609 0.03618 ++ {0.0} {i.hn} {832.CA} 61.71136 0.47361 0.47497 ++ {0.0} {i-1.ca} {833.N} 111.82567 1.60471 1.61163 ++ {0.0} {i.n} 0.0 0.5927 1 {} 0 161 {894.H} 7.74040 0.05057 0.09738 ++ {0.0} {i.hn} {894.ca} 63.63526 0.47325 0.83303 ++ {0.0} {i.ca} {894.N} 110.09090 1.55793 2.79571 ++ {0.0} {i.n} 0.0 2.8719 1 {} 0 162 {894.H} 7.74495 0.04060 0.05669 ++ {0.0} {i.hn} {893.ca} 54.68190 0.41636 0.53081 ++ {0.0} {i-1.ca} {894.N} 110.09130 1.53168 2.17219 ++ {0.0} {i.n} 0.0 1.0143 1 {} 0 163 {899.H} 8.38170 0.03403 0.06658 ++ {0.0} {i.hn} {898.CA} 57.07108 0.48303 0.77412 ++ {0.0} {i-1.ca} {899.N} 108.92720 1.55801 2.82112 ++ {0.0} {i.n} 0.0 3.1179 1 {} 0 164 {899.H} 8.38364 0.03127 0.08928 ++ {0.0} {i.hn} {899.CA} 45.34214 0.45373 0.89236 ++ {0.0} {i.ca} {899.N} 109.01963 1.57933 3.03797 ++ {0.0} {i.n} 0.0 7.7225 1 {} 0 165 {841.H} 7.90719 0.03463 0.08786 ++ {0.0} {i.hn} {841.ca} 44.65447 0.51085 0.96757 ++ {0.0} {i.ca} {841.N} 108.43594 1.51874 2.86350 ++ {0.0} {i.n} 0.0 5.1516 1 {} 0 166 {850.H} 7.49902 0.04964 0.11060 ++ {0.0} {i.hn} {850.CA} 44.41941 0.45812 0.92640 ++ {0.0} {i.ca} {850.N} 108.22906 1.55312 2.97831 ++ {0.0} {i.n} 0.0 7.1649 1 {} 0 167 {850.H} 7.50013 0.02932 0.03634 ++ {0.0} {i.hn} {849.CA} 52.63382 0.41091 0.49114 ++ {0.0} {i-1.ca} {850.N} 108.32581 1.18976 1.61167 ++ {0.0} {i.n} 0.0 0.9144 1 {} 0 168 {840.H} 8.60820 0.03742 0.08082 ++ {0.0} {i.hn} {840.ca} 44.50820 0.36520 0.69620 ++ {0.0} {i.ca} {840.N} 108.23354 1.41890 2.53930 ++ {0.0} {i.n} 0.0 2.8053 1 {} 0 169 {840.H} 8.60931 0.03092 0.03659 ++ {0.0} {i.hn} {} 65.72502 0.30170 0.49108 ++ {0.0} {i-1.ca} {840.N} 108.17915 1.50748 1.86903 ++ {0.0} {i.n} 0.0 0.7764 1 {} 0 170 {860.H} 7.75501 0.04886 0.08689 ++ {0.0} {i.hn} {860.CA} 43.65885 0.45319 0.74057 ++ {0.0} {i.ca} {860.N} 107.01041 1.52834 2.59147 ++ {0.0} {i.n} 0.0 1.9388 1 {} 0 171 {860.H} 7.76059 0.03418 0.04119 ++ {0.0} {i.hn} {859.ca} 60.17105 0.36788 0.41676 ++ {0.0} {i-1.ca} {860.N} 107.01054 1.39934 1.68999 ++ {0.0} {i.n} 0.0 0.7449 1 {} 0 172 {832.H} 8.37967 0.04286 0.07794 ++ {0.0} {i.hn} {832.ca} 61.72493 0.55288 0.97514 ++ {0.0} {i.ca} {832.N} 103.46597 1.38743 2.30177 ++ {0.0} {i.n} 0.0 1.7308 1 {} 0 173 {832.H} 8.39147 0.03751 0.04383 ++ {0.0} {i.hn} {831.ca} 65.78347 0.40130 0.45368 ++ {0.0} {i-1.ca} {832.N} 103.45358 1.67224 2.09284 ++ {0.0} {i.n} 0.0 0.7885 1 {} 0 174 {786.H} 8.42398 0.03553 0.16960 ++ {0.0} {i.hn} {786.ca} 55.67399 0.50146 1.42502 ++ {0.0} {i-1,i.ca} {786.N} 122.42765 1.69036 2.41480 ++ {0.0} {i.n} 0.0 12.2125 1 {} 0 175 {859.H} 6.53228 0.01372 0.01383 ++ {0.0} {i.hn} {} 57.10840 0.32822 0.32960 ++ {0.0} {i-1,i.ca} {859.N} 125.07205 1.62903 1.64112 ++ {0.0} {i.n} 0.0 0.3805 1 {} 0 176 {792.H} 7.86752 0.04813 0.07266 ++ {0.0} {i.hn} {792.CA} 57.24306 0.43391 0.99147 ++ {0.0} {i.ca} {792.N} 122.07536 1.80469 2.93628 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 177 {799.H} 8.33454 0.04346 0.06473 ++ {0.0} {i.hn} {798.ca} 59.21349 0.48670 0.67622 ++ {0.0} {i-1.ca} {799.N} 121.48605 1.64944 2.72127 ++ {0.0} {i.n} 0.0 1.6853 1 {} 0 178 {855.H} 8.48465 0.03982 0.05689 ++ {0.0} {i.hn} {855.CA} 55.71008 0.53608 1.03343 ++ {0.0} {i.ca} {855.N} 121.49873 1.58024 2.90367 ++ {0.0} {i.n} 0.0 3.6314 1 {} 0 179 {900.H} 8.11565 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32750 0.49145 0.87764 ++ {0.0} {i-1.ca} {900.N} 119.84904 1.54877 2.91967 ++ {0.0} {i.n} 0.0 5.1389 1 {} 0 180 {824.H} 8.70276 0.03736 0.08671 ++ {0.0} {i.hn} {} 59.70989 0.59380 0.97608 ++ {0.0} {i-1.ca} {824.N} 119.85993 1.62549 2.96514 ++ {0.0} {i.n} 0.0 3.3562 1 {} 0 181 {835.H} 8.17074 0.05777 0.10241 ++ {0.0} {i.hn} {834.ca} 59.62730 0.59205 1.05856 ++ {0.0} {i-1.ca} {835.N} 116.62467 1.64915 2.95803 ++ {0.0} {i.n} 0.0 2.8603 1 {} 0 182 {821.H} 8.80457 0.03250 0.07831 ++ {0.0} {i.hn} {821.ca} 57.86672 0.60090 0.99843 ++ {0.0} {i-1,i.ca} {821.N} 116.52832 1.58727 2.82582 ++ {0.0} {i.n} 0.0 2.6863 1 {} 0 183 {819.H} 7.24615 0.03183 0.03992 ++ {0.0} {i.hn} {} 58.44463 0.51233 0.58275 ++ {0.0} {i-1.ca} {819.N} 113.42174 1.51302 1.92078 ++ {0.0} {i.n} 0.0 0.8079 1 {} 0 184 {863.H} 7.83535 0.02057 0.03261 ++ {0.0} {i.hn} {} 53.03988 0.36025 0.45949 ++ {0.0} {i.ca} {863.N} 111.54834 1.13362 1.53464 ++ {0.0} {i.n} 0.0 0.3740 1 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 3061 Hz . . . . . . 27477 6 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 6 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_hncoca _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncoca _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 7 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '3D HN(CO)CA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncoca.nv 3061.7199707 4500.0 1949.98303223 599.293029785 150.699996948 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {875.H} 9.12136 0.05904 0.14189 ++ {0.0} {i.hn} {874.ca} 54.20203 0.55191 0.92035 ++ {0.0} {i-1.ca} {875.N} 129.53067 0.49237 0.87982 ++ {0.0} {i.n} 0.0 5.3110 1 {} 0 1 {876.H} 9.35529 0.04033 0.15818 ++ {0.0} {i.hn} {875.CA} 53.04235 0.50876 1.12883 ++ {0.0} {i-1.ca} {876.N} 130.04587 0.48471 0.88715 ++ {0.0} {i.n} 0.0 6.6671 1 {} 0 2 {857.H} 9.43624 0.04533 0.13503 ++ {0.0} {i.hn} {} 60.19386 0.55024 1.11545 ++ {0.0} {i-1.ca} {857.N} 128.54393 0.48659 0.89044 ++ {0.0} {i.n} 0.0 6.6558 1 {} 0 3 {789.H} 9.21337 0.05388 0.15921 ++ {0.0} {i.hn} {788.ca} 61.71501 0.54646 1.00674 ++ {0.0} {i-1.ca} {789.N} 129.04475 0.48868 0.90365 ++ {0.0} {i.n} 0.0 7.5017 1 {} 0 4 {903.H} 8.12922 0.03497 0.17253 ++ {0.0} {i.hn} {902.ca} 55.71277 0.54346 0.77637 ++ {0.0} {i-1.ca} {903.N} 127.42574 0.49738 0.98591 ++ {0.0} {i.n} 0.0 63.6235 1 {} 0 5 {807.H} 9.10094 0.03768 0.12058 ++ {0.0} {i.hn} {806.ca} 60.23872 0.53535 0.98758 ++ {0.0} {i-1.ca} {807.N} 126.50903 0.49758 0.89471 ++ {0.0} {i.n} 0.0 5.6061 1 {} 0 6 {877.H} 9.01263 0.04135 0.08474 ++ {0.0} {i.hn} {} 52.93097 0.53202 0.97546 ++ {0.0} {i-1.ca} {877.N} 127.07401 0.48707 0.84614 ++ {0.0} {i.n} 0.0 4.3067 1 {} 0 7 {790.H} 8.76237 0.05388 0.10321 ++ {0.0} {i.hn} {789.ca} 53.36358 0.54997 1.04351 ++ {0.0} {i-1.ca} {790.N} 126.91281 0.49326 0.90129 ++ {0.0} {i.n} 0.0 6.5500 1 {} 0 8 {853.H} 8.51935 0.03547 0.10257 ++ {0.0} {i.hn} {852.CA} 55.60353 0.57050 1.10826 ++ {0.0} {i-1.ca} {853.N} 127.01546 0.52568 0.98927 ++ {0.0} {i.n} 0.0 9.5807 1 {} 0 9 {837.H} 8.28859 0.04224 0.13544 ++ {0.0} {i.hn} {836.CA} 55.06371 0.51766 1.15643 ++ {0.0} {i-1.ca} {837.N} 125.50717 0.48424 0.94202 ++ {0.0} {i.n} 0.0 20.7128 1 {} 0 10 {858.H} 7.21045 0.04248 0.08211 ++ {0.0} {i.hn} {857.ca} 53.14796 0.47486 0.76037 ++ {0.0} {i-1.ca} {858.N} 126.97352 0.48555 0.82217 ++ {0.0} {i.n} 0.0 3.6898 1 {} 0 11 {859.H} 6.53862 0.03892 0.05864 ++ {0.0} {i.hn} {858.CA} 57.24666 0.54536 0.75645 ++ {0.0} {i-1.ca} {859.N} 125.49017 0.49189 0.73813 ++ {0.0} {i.n} 0.0 2.2662 1 {} 0 12 {843.H} 9.36045 0.04634 0.10132 ++ {0.0} {i.hn} {842.CA} 63.18013 0.57321 1.08798 ++ {0.0} {i-1.ca} {843.N} 123.68793 0.50405 0.93580 ++ {0.0} {i.n} 0.0 7.8891 1 {} 0 13 {846.H} 9.03280 0.05723 0.13293 ++ {0.0} {i.hn} {845.ca} 56.76285 0.53484 1.06939 ++ {0.0} {i-1.ca} {846.N} 123.55685 0.48434 0.91591 ++ {0.0} {i.n} 0.0 10.3859 1 {} 0 14 {852.H} 8.43639 0.04187 0.08896 ++ {0.0} {i.hn} {} 64.64126 0.54304 0.93255 ++ {0.0} {i-1.ca} {852.N} 125.25124 0.51287 0.93498 ++ {0.0} {i.n} 0.0 6.3948 1 {} 0 15 {788.H} 8.40574 0.03566 0.09043 ++ {0.0} {i.hn} {787.CA} 56.19441 0.54450 1.02047 ++ {0.0} {i-1.ca} {788.N} 124.22421 0.51807 0.98604 ++ {0.0} {i.n} 0.0 11.7004 1 {} 0 16 {880.H} 8.29546 0.03358 0.08617 ++ {0.0} {i.hn} {} 60.78542 0.58185 1.13978 ++ {0.0} {i-1.ca} {880.N} 123.97509 0.48374 0.88876 ++ {0.0} {i.n} 0.0 6.9555 1 {} 0 17 {854.H} 9.40606 0.05476 0.14931 ++ {0.0} {i.hn} {853.CA} 58.12063 0.58310 0.98365 ++ {0.0} {i-1.ca} {854.N} 123.00876 0.48451 0.88744 ++ {0.0} {i.n} 0.0 6.7218 1 {} 0 18 {800.H} 9.12623 0.03765 0.12216 ++ {0.0} {i.hn} {799.ca} 55.86300 0.49515 0.95415 ++ {0.0} {i-1.ca} {800.N} 122.97990 0.48797 0.89955 ++ {0.0} {i.n} 0.0 7.2302 1 {} 0 19 {839.H} 8.68689 0.03895 0.12662 ++ {0.0} {i.hn} {} 62.00729 0.51476 1.03715 ++ {0.0} {i-1.ca} {839.N} 123.04449 0.49523 0.95972 ++ {0.0} {i.n} 0.0 18.2367 1 {} 0 20 {829.H} 8.78494 0.04878 0.10241 ++ {0.0} {i.hn} {828.ca} 58.96455 0.50971 1.28699 ++ {0.0} {i-1.ca} {829.N} 123.04715 0.55143 1.76158 ++ {0.0} {i.n} 0.0 11.5354 1 {} 0 21 {830.H} 8.82985 0.03441 0.12924 ++ {0.0} {i.hn} {} 59.05348 0.58291 1.10353 ++ {0.0} {i-1.ca} {830.N} 122.52192 0.54189 1.37686 ++ {0.0} {i.n} 0.0 9.7098 1 {} 0 22 {898.H} 8.39317 0.03635 0.13056 ++ {0.0} {i.hn} {897.ca} 62.58641 0.55515 1.12220 ++ {0.0} {i-1.ca} {898.N} 123.15974 0.51810 1.24570 ++ {0.0} {i.n} 0.0 22.1916 1 {} 0 23 {855.H} 8.48621 0.04572 0.11378 ++ {0.0} {i.hn} {} 58.90673 0.49891 1.02222 ++ {0.0} {i-1.ca} {855.N} 121.54270 0.49035 0.92160 ++ {0.0} {i.n} 0.0 9.3899 1 {} 0 24 {799.H} 8.33378 0.04788 0.12834 ++ {0.0} {i.hn} {798.ca} 59.18395 0.49429 1.10072 ++ {0.0} {i-1.ca} {799.N} 121.53121 0.49626 0.94850 ++ {0.0} {i.n} 0.0 12.7618 1 {} 0 25 {812.H} 8.47053 0.04196 0.13015 ++ {0.0} {i.hn} {811.CA} 57.70223 0.52710 1.07628 ++ {0.0} {i-1.ca} {812.N} 122.51539 0.46435 0.88090 ++ {0.0} {i.n} 0.0 10.9922 1 {} 0 26 {787.H} 8.38201 0.04183 0.11168 ++ {0.0} {i.hn} {786.ca} 55.71918 0.52759 0.75371 ++ {0.0} {i-1.ca} {787.N} 122.94542 0.49076 0.96658 ++ {0.0} {i.n} 0.0 37.1724 1 {} 0 27 {786.H} 8.42681 0.03346 0.11089 ++ {0.0} {i.hn} {785.ca} 55.47964 0.52888 1.15138 ++ {0.0} {i-1.ca} {786.N} 122.20065 0.51111 1.64837 ++ {0.0} {i.n} 0.0 40.6528 1 {} 0 28 {814.H} 8.20618 0.04899 0.11321 ++ {0.0} {i.hn} {813.ca} 59.54551 0.50111 1.06265 ++ {0.0} {i-1.ca} {814.N} 122.54881 0.47823 0.91333 ++ {0.0} {i.n} 0.0 12.5504 1 {} 0 29 {792.H} 7.86713 0.04179 0.11821 ++ {0.0} {i.hn} {791.ca} 56.37608 0.55879 1.00721 ++ {0.0} {i-1.ca} {792.N} 122.07550 0.49131 0.90653 ++ {0.0} {i.n} 0.0 7.3077 1 {} 0 30 {883.H} 7.75518 0.04192 0.13532 ++ {0.0} {i.hn} {882.CA} 56.30790 0.55907 1.36012 ++ {0.0} {i-1.ca} {883.N} 122.01595 0.46421 0.88125 ++ {0.0} {i.n} 0.0 11.1384 1 {} 0 31 {797.H} 6.86071 0.03218 0.09408 ++ {0.0} {i.hn} {796.CA} 56.09712 0.54240 1.23265 ++ {0.0} {i-1.ca} {797.N} 121.53677 0.48877 0.94604 ++ {0.0} {i.n} 0.0 17.5577 1 {} 0 32 {828.H} 8.69835 0.04183 0.11825 ++ {0.0} {i.hn} {} 58.47672 0.55620 1.29556 ++ {0.0} {i-1.ca} {828.N} 121.01505 0.46612 0.89353 ++ {0.0} {i.n} 0.0 13.6267 1 {} 0 33 {824.H} 8.70143 0.03531 0.11815 ++ {0.0} {i.hn} {} 59.73284 0.50733 1.09315 ++ {0.0} {i-1.ca} {824.N} 120.02586 0.47626 0.90938 ++ {0.0} {i.n} 0.0 12.4940 1 {} 0 34 {803.H} 8.83277 0.04139 0.12537 ++ {0.0} {i.hn} {802.CA} 56.49714 0.49439 1.02194 ++ {0.0} {i-1.ca} {803.N} 120.92758 0.50768 0.94604 ++ {0.0} {i.n} 0.0 8.2887 1 {} 0 35 {798.H} 8.88384 0.03857 0.11712 ++ {0.0} {i.hn} {797.ca} 51.16600 0.54627 1.06613 ++ {0.0} {i-1.ca} {798.N} 120.64040 0.49654 0.91401 ++ {0.0} {i.n} 0.0 7.1066 1 {} 0 36 {804.H} 8.98602 0.03722 0.10645 ++ {0.0} {i.hn} {803.CA} 50.16374 0.54745 1.03248 ++ {0.0} {i-1.ca} {804.N} 119.61662 0.50052 0.93607 ++ {0.0} {i.n} 0.0 8.7204 1 {} 0 37 {811.H} 8.65123 0.03696 0.09342 ++ {0.0} {i.hn} {810.ca} 59.15086 0.55060 1.12184 ++ {0.0} {i-1.ca} {811.N} 119.49768 0.49255 0.93816 ++ {0.0} {i.n} 0.0 11.8749 1 {} 0 38 {822.H} 8.40421 0.04139 0.18804 ++ {0.0} {i.hn} {821.CA} 57.80010 0.54590 1.45027 ++ {0.0} {i-1.ca} {822.N} 119.54182 0.47741 0.92794 ++ {0.0} {i.n} 0.0 20.1025 1 {} 0 39 {823.H} 8.22131 0.04069 0.10212 ++ {0.0} {i.hn} {822.ca} 60.29530 0.48499 0.93825 ++ {0.0} {i-1.ca} {823.N} 120.38090 0.49810 0.93168 ++ {0.0} {i.n} 0.0 8.7364 1 {} 0 40 {826.H} 7.98359 0.03807 0.12128 ++ {0.0} {i.hn} {825.CA} 59.17160 0.57376 1.15462 ++ {0.0} {i-1.ca} {826.N} 120.01388 0.48637 0.93745 ++ {0.0} {i.n} 0.0 15.5986 1 {} 0 41 {890.H} 8.30156 0.04116 0.11024 ++ {0.0} {i.hn} {} 58.22546 0.53965 1.11362 ++ {0.0} {i-1.ca} {890.N} 119.47692 0.47994 0.90937 ++ {0.0} {i.n} 0.0 10.7513 1 {} 0 42 {856.H} 8.26565 0.05147 0.12183 ++ {0.0} {i.hn} {855.CA} 55.68172 0.49355 1.01946 ++ {0.0} {i-1.ca} {856.N} 119.51102 0.48991 0.91977 ++ {0.0} {i.n} 0.0 9.2329 1 {} 0 43 {895.H} 7.68978 0.03453 0.14867 ++ {0.0} {i.hn} {894.ca} 63.55033 0.63544 1.24646 ++ {0.0} {i-1.ca} {895.N} 120.97038 0.48586 0.92416 ++ {0.0} {i.n} 0.0 11.5611 1 {} 0 44 {893.H} 7.81367 0.03508 0.09300 ++ {0.0} {i.hn} {892.ca} 61.12737 0.57385 0.81978 ++ {0.0} {i-1.ca} {893.N} 120.01957 0.49776 0.95944 ++ {0.0} {i.n} 0.0 15.6181 1 {} 0 45 {806.H} 7.75492 0.03811 0.15037 ++ {0.0} {i.hn} {805.ca} 60.06577 0.50682 1.19198 ++ {0.0} {i-1.ca} {806.N} 120.02156 0.49020 0.95097 ++ {0.0} {i.n} 0.0 18.8476 1 {} 0 46 {885.H} 7.59991 0.03401 0.11750 ++ {0.0} {i.hn} {884.CA} 60.43910 0.50421 1.23363 ++ {0.0} {i-1.ca} {885.N} 119.98496 0.47563 0.90382 ++ {0.0} {i.n} 0.0 11.3472 1 {} 0 47 {836.H} 7.75303 0.03990 0.15312 ++ {0.0} {i.hn} {835.ca} 57.69837 0.54304 1.33504 ++ {0.0} {i-1.ca} {836.N} 120.96777 0.48740 0.94788 ++ {0.0} {i.n} 0.0 20.4872 1 {} 0 48 {806.H} 7.75179 0.02775 0.02682 ++ {0.0} {i.hn} {} 56.76064 0.39427 0.38508 ++ {0.0} {i-1.ca} {806.N} 119.47256 0.38666 0.37507 ++ {0.0} {i.n} 0.0 1.0988 1 {} 0 49 {886.H} 7.17508 0.04289 0.12127 ++ {0.0} {i.hn} {} 58.72679 0.53274 1.03551 ++ {0.0} {i-1.ca} {886.N} 120.03372 0.49669 0.92337 ++ {0.0} {i.n} 0.0 8.0292 1 {} 0 50 {845.H} 6.68447 0.04175 0.13572 ++ {0.0} {i.hn} {844.ca} 53.18485 0.55016 1.15809 ++ {0.0} {i-1.ca} {845.N} 120.02127 0.50276 0.96725 ++ {0.0} {i.n} 0.0 14.8663 1 {} 0 51 {842.H} 9.44009 0.04117 0.10769 ++ {0.0} {i.hn} {841.ca} 44.64754 0.59372 1.11128 ++ {0.0} {i-1.ca} {842.N} 119.00085 0.49504 0.92706 ++ {0.0} {i.n} 0.0 8.8910 1 {} 0 52 {801.H} 9.17289 0.06175 0.11198 ++ {0.0} {i.hn} {800.ca} 55.09548 0.46594 0.82799 ++ {0.0} {i-1.ca} {801.N} 119.01857 0.49442 0.86748 ++ {0.0} {i.n} 0.0 4.6106 1 {} 0 53 {870.H} 9.04675 0.03210 0.08322 ++ {0.0} {i.hn} {869.ca} 53.33572 0.58004 1.01737 ++ {0.0} {i-1.ca} {870.N} 119.13204 0.49237 0.90022 ++ {0.0} {i.n} 0.0 6.5932 1 {} 0 54 {849.H} 8.83825 0.05062 0.13479 ++ {0.0} {i.hn} {848.ca} 61.29679 0.55049 1.16958 ++ {0.0} {i-1.ca} {849.N} 117.96214 0.49204 0.94268 ++ {0.0} {i.n} 0.0 13.4524 1 {} 0 55 {869.H} 8.89865 0.05692 0.13255 ++ {0.0} {i.hn} {868.ca} 55.26468 0.62284 1.15103 ++ {0.0} {i-1.ca} {869.N} 118.53661 0.50126 0.93386 ++ {0.0} {i.n} 0.0 8.2619 1 {} 0 56 {862.H} 8.95574 0.03747 0.08418 ++ {0.0} {i.hn} {} 53.69902 0.54413 1.15031 ++ {0.0} {i-1.ca} {862.N} 117.53497 0.50908 0.92476 ++ {0.0} {i.n} 0.0 6.1688 1 {} 0 57 {887.H} 8.40704 0.03527 0.13419 ++ {0.0} {i.hn} {886.CA} 59.48799 0.42813 0.92266 ++ {0.0} {i-1.ca} {887.N} 119.01743 0.45745 0.87192 ++ {0.0} {i.n} 0.0 12.0453 1 {} 0 58 {791.H} 8.35190 0.05122 0.19975 ++ {0.0} {i.hn} {790.ca} 58.02576 0.50781 1.13947 ++ {0.0} {i-1.ca} {791.N} 118.02146 0.52477 1.38524 ++ {0.0} {i.n} 0.0 20.2654 1 {} 0 59 {871.H} 8.23187 0.03932 0.12092 ++ {0.0} {i.hn} {} 65.15466 0.54082 1.02581 ++ {0.0} {i-1.ca} {871.N} 118.00009 0.48680 0.93863 ++ {0.0} {i.n} 0.0 15.7595 1 {} 0 60 {867.H} 8.14700 0.05575 0.07965 ++ {0.0} {i.hn} {} 62.85384 0.51296 1.01999 ++ {0.0} {i-1.ca} {867.N} 117.66841 0.53810 0.98847 ++ {0.0} {i.n} 0.0 6.9417 1 {} 0 61 {813.H} 8.09504 0.04446 0.14524 ++ {0.0} {i.hn} {812.ca} 63.04337 0.50782 1.06587 ++ {0.0} {i-1.ca} {813.N} 117.46432 0.49824 0.94341 ++ {0.0} {i.n} 0.0 10.6262 1 {} 0 62 {825.H} 8.30221 0.03800 0.14299 ++ {0.0} {i.hn} {824.ca} 61.03257 0.55055 1.08760 ++ {0.0} {i-1.ca} {825.N} 118.01512 0.48858 0.93987 ++ {0.0} {i.n} 0.0 14.8270 1 {} 0 63 {816.H} 8.03265 0.03590 0.13410 ++ {0.0} {i.hn} {815.ca} 60.57807 0.58926 1.08593 ++ {0.0} {i-1.ca} {816.N} 117.96600 0.48212 0.90226 ++ {0.0} {i.n} 0.0 8.8031 1 {} 0 64 {817.H} 7.82092 0.03953 0.18084 ++ {0.0} {i.hn} {816.ca} 66.55128 0.57872 0.82674 ++ {0.0} {i-1.ca} {817.N} 117.51047 0.49697 0.95873 ++ {0.0} {i.n} 0.0 15.9756 1 {} 0 65 {810.H} 7.60948 0.03561 0.08513 ++ {0.0} {i.hn} {809.CA} 59.82239 0.44216 1.09681 ++ {0.0} {i-1.ca} {810.N} 119.17661 0.47280 0.87196 ++ {0.0} {i.n} 0.0 7.2665 1 {} 0 66 {818.H} 7.82870 0.03414 0.12528 ++ {0.0} {i.hn} {817.CA} 59.18306 0.50593 1.00863 ++ {0.0} {i-1.ca} {818.N} 118.36799 0.48848 0.92799 ++ {0.0} {i.n} 0.0 11.2904 1 {} 0 67 {795.H} 7.90005 0.04007 0.12705 ++ {0.0} {i.hn} {794.CA} 58.71143 0.69403 0.99147 ++ {0.0} {i-1.ca} {795.N} 118.02773 0.49582 0.93990 ++ {0.0} {i.n} 0.0 10.8466 1 {} 0 68 {889.H} 7.88993 0.05086 0.07965 ++ {0.0} {i.hn} {888.CA} 59.38718 0.46868 0.85820 ++ {0.0} {i-1.ca} {889.N} 117.97461 0.48988 0.92820 ++ {0.0} {i.n} 0.0 10.7541 1 {} 0 69 {889.H} 7.88199 0.04958 0.16115 ++ {0.0} {i.hn} {888.ca} 59.32869 0.50828 1.15954 ++ {0.0} {i-1.ca} {889.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 70 {896.H} 7.76692 0.03659 0.11031 ++ {0.0} {i.hn} {895.CA} 57.67612 0.46932 1.11451 ++ {0.0} {i-1.ca} {896.N} 119.03657 0.49218 0.95346 ++ {0.0} {i.n} 0.0 18.0232 1 {} 0 71 {873.H} 7.88127 0.03916 0.11490 ++ {0.0} {i.hn} {872.CA} 55.11618 0.53794 1.13815 ++ {0.0} {i-1.ca} {873.N} 117.44776 0.49398 0.91978 ++ {0.0} {i.n} 0.0 8.1991 1 {} 0 72 {881.H} 9.14327 0.05343 0.14945 ++ {0.0} {i.hn} {880.ca} 59.39541 0.55243 0.97412 ++ {0.0} {i-1.ca} {881.N} 115.99986 0.49498 0.91580 ++ {0.0} {i.n} 0.0 7.5534 1 {} 0 73 {821.H} 8.80942 0.03637 0.11924 ++ {0.0} {i.hn} {820.CA} 52.42083 0.51530 0.97852 ++ {0.0} {i-1.ca} {821.N} 116.19868 0.52077 0.94516 ++ {0.0} {i.n} 0.0 6.1152 1 {} 0 74 {884.H} 8.38331 0.03516 0.13567 ++ {0.0} {i.hn} {883.ca} 61.58804 0.51937 1.16158 ++ {0.0} {i-1.ca} {884.N} 115.51151 0.47926 0.92115 ++ {0.0} {i.n} 0.0 14.5189 1 {} 0 75 {868.H} 8.59568 0.04453 0.13442 ++ {0.0} {i.hn} {867.CA} 54.68490 0.60841 1.14578 ++ {0.0} {i-1.ca} {868.N} 115.45130 0.48847 0.93298 ++ {0.0} {i.n} 0.0 12.5784 1 {} 0 76 {848.H} 8.58002 0.03188 0.13298 ++ {0.0} {i.hn} {847.ca} 43.75978 0.52609 1.22171 ++ {0.0} {i-1.ca} {848.N} 116.02329 0.49540 0.95637 ++ {0.0} {i.n} 0.0 16.2854 1 {} 0 77 {835.H} 8.17325 0.04050 0.13101 ++ {0.0} {i.hn} {834.CA} 59.60717 0.52338 1.04788 ++ {0.0} {i-1.ca} {835.N} 116.59693 0.50795 0.96111 ++ {0.0} {i.n} 0.0 10.4917 1 {} 0 78 {888.H} 7.64137 0.04253 0.15621 ++ {0.0} {i.hn} {887.CA} 58.82559 0.59446 1.24027 ++ {0.0} {i-1.ca} {888.N} 116.99426 0.47264 0.91115 ++ {0.0} {i.n} 0.0 15.6715 1 {} 0 79 {820.H} 7.44409 0.04942 0.15913 ++ {0.0} {i.hn} {819.ca} 61.50354 0.58364 1.14445 ++ {0.0} {i-1.ca} {820.N} 115.55730 0.49705 0.93876 ++ {0.0} {i.n} 0.0 10.1637 1 {} 0 80 {872.H} 7.30635 0.03877 0.14106 ++ {0.0} {i.hn} {871.ca} 60.08707 0.54017 1.03742 ++ {0.0} {i-1.ca} {872.N} 115.52191 0.49742 0.94184 ++ {0.0} {i.n} 0.0 10.6221 1 {} 0 81 {796.H} 7.16833 0.05667 0.11329 ++ {0.0} {i.hn} {795.ca} 58.36193 0.48994 1.02830 ++ {0.0} {i-1.ca} {796.N} 115.33124 0.49741 0.91530 ++ {0.0} {i.n} 0.0 7.0791 1 {} 0 82 {809.H} 6.42130 0.05056 0.11807 ++ {0.0} {i.hn} {808.ca} 61.25224 0.54843 1.07235 ++ {0.0} {i-1.ca} {809.N} 116.51692 0.49926 0.93603 ++ {0.0} {i.n} 0.0 9.0415 1 {} 0 83 {831.H} 8.01256 0.04042 0.08991 ++ {0.0} {i.hn} {830.ca} 60.42960 0.57085 1.02749 ++ {0.0} {i-1.ca} {831.N} 114.71149 0.52788 0.95598 ++ {0.0} {i.n} 0.0 5.9878 1 {} 0 84 {834.H} 8.06271 0.04649 0.19292 ++ {0.0} {i.hn} {833.ca} 45.37461 0.51542 1.07432 ++ {0.0} {i-1.ca} {834.N} 114.92496 0.50097 0.95559 ++ {0.0} {i.n} 0.0 12.2330 1 {} 0 85 {897.H} 7.78912 0.03776 0.11462 ++ {0.0} {i.hn} {} 56.92109 0.52670 1.15797 ++ {0.0} {i-1.ca} {897.N} 114.00984 0.49856 0.97895 ++ {0.0} {i.n} 0.0 31.0672 1 {} 0 86 {802.H} 7.44870 0.03694 0.10791 ++ {0.0} {i.hn} {801.CA} 58.08213 0.55604 1.21642 ++ {0.0} {i-1.ca} {802.N} 114.49638 0.49930 0.97225 ++ {0.0} {i.n} 0.0 21.4381 1 {} 0 87 {794.H} 7.43143 0.04440 0.14402 ++ {0.0} {i.hn} {} 58.19278 0.45110 0.85657 ++ {0.0} {i-1.ca} {794.N} 113.47943 0.44547 0.81526 ++ {0.0} {i.n} 0.0 6.6613 1 {} 0 88 {819.H} 7.25001 0.05188 0.16154 ++ {0.0} {i.hn} {} 58.47309 0.59942 1.20560 ++ {0.0} {i-1.ca} {819.N} 113.48103 0.48823 0.94014 ++ {0.0} {i.n} 0.0 15.2096 1 {} 0 89 {844.H} 7.14972 0.05063 0.18939 ++ {0.0} {i.hn} {843.ca} 55.22412 0.51860 1.02989 ++ {0.0} {i-1.ca} {844.N} 114.61366 0.52506 0.99106 ++ {0.0} {i.n} 0.0 10.0620 1 {} 0 90 {874.H} 7.09470 0.04446 0.13617 ++ {0.0} {i.hn} {} 54.78115 0.60138 1.36245 ++ {0.0} {i-1.ca} {874.N} 114.49065 0.49466 0.93555 ++ {0.0} {i.n} 0.0 10.4104 1 {} 0 91 {833.H} 8.55355 0.04059 0.14661 ++ {0.0} {i.hn} {} 61.63454 0.51654 1.04231 ++ {0.0} {i-1.ca} {833.N} 111.99570 0.49918 0.94811 ++ {0.0} {i.n} 0.0 11.2420 1 {} 0 92 {847.H} 8.60882 0.04157 0.15290 ++ {0.0} {i.hn} {846.ca} 53.92225 0.53157 1.04546 ++ {0.0} {i-1.ca} {847.N} 112.50832 0.47586 0.90460 ++ {0.0} {i.n} 0.0 11.4298 1 {} 0 93 {808.H} 7.65978 0.04841 0.14634 ++ {0.0} {i.hn} {807.CA} 59.45196 0.55727 1.09262 ++ {0.0} {i-1.ca} {808.N} 111.48563 0.49532 0.94917 ++ {0.0} {i.n} 0.0 13.5154 1 {} 0 94 {784.H} 8.61536 0.03191 0.15466 ++ {0.0} {i.hn} {} 58.47096 0.52678 0.75255 ++ {0.0} {i-1.ca} {784.N} 110.99648 0.50782 1.78379 ++ {0.0} {i.n} 0.0 58.6817 1 {} 0 95 {901.H} 8.45325 0.05092 0.17672 ++ {0.0} {i.hn} {900.ca} 57.91982 0.57151 0.81645 ++ {0.0} {i-1.ca} {901.N} 111.02946 0.50228 0.99347 ++ {0.0} {i.n} 0.0 51.2724 1 {} 0 96 {899.H} 8.38165 0.04413 0.14843 ++ {0.0} {i.hn} {} 57.02688 0.49498 1.11508 ++ {0.0} {i-1.ca} {899.N} 109.40448 0.49824 0.97919 ++ {0.0} {i.n} 0.0 32.6286 1 {} 0 97 {894.H} 7.74098 0.04064 0.12178 ++ {0.0} {i.hn} {893.ca} 54.69447 0.52987 1.09038 ++ {0.0} {i-1.ca} {894.N} 109.91899 0.49255 0.91683 ++ {0.0} {i.n} 0.0 8.1644 1 {} 0 98 {840.H} 8.61182 0.03387 0.11725 ++ {0.0} {i.hn} {839.ca} 65.60081 0.49503 0.96434 ++ {0.0} {i-1.ca} {840.N} 107.93080 0.49194 0.93179 ++ {0.0} {i.n} 0.0 10.6889 1 {} 0 99 {841.H} 7.90906 0.03646 0.13488 ++ {0.0} {i.hn} {840.ca} 44.49598 0.54969 1.09785 ++ {0.0} {i-1.ca} {841.N} 108.01232 0.49866 0.95778 ++ {0.0} {i.n} 0.0 14.2715 1 {} 0 100 {850.H} 7.50053 0.04610 0.12878 ++ {0.0} {i.hn} {849.ca} 52.58043 0.64291 1.31551 ++ {0.0} {i-1.ca} {850.N} 107.97043 0.49563 0.97365 ++ {0.0} {i.n} 0.0 31.8400 1 {} 0 101 {860.H} 7.75759 0.04392 0.08829 ++ {0.0} {i.hn} {859.CA} 60.12096 0.51258 0.79934 ++ {0.0} {i-1.ca} {860.N} 107.14252 0.51890 0.85512 ++ {0.0} {i.n} 0.0 3.2146 1 {} 0 102 {832.H} 8.38498 0.03883 0.08957 ++ {0.0} {i.hn} {831.CA} 65.73335 0.52381 0.90177 ++ {0.0} {i-1.ca} {832.N} 103.04731 0.51097 0.91699 ++ {0.0} {i.n} 0.0 5.5096 1 {} 0 103 {805.H} 6.86288 0.04944 0.16720 ++ {0.0} {i.hn} {804.CA} 58.27880 0.56805 1.04235 ++ {0.0} {i-1.ca} {805.N} 99.79002 0.50216 0.94165 ++ {0.0} {i.n} 0.0 9.0692 1 {} 0 104 {785.H} 8.23816 0.04631 0.10241 ++ {0.0} {i.hn} {784.ca} 45.35987 0.43139 0.92689 ++ {0.0} {i-1.ca} {785.N} 120.01336 0.49570 0.98637 ++ {0.0} {i.n} 0.0 111.6344 1 {} 0 105 {902.H} 8.15924 0.02982 0.07965 ++ {0.0} {i.hn} {901.CA} 45.43557 0.48484 1.05971 ++ {0.0} {i-1.ca} {902.N} 120.00973 0.49101 0.97661 ++ {0.0} {i.n} 0.0 102.9395 1 {} 0 106 {900.H} 8.11673 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32261 0.51529 1.86505 ++ {0.0} {i-1.ca} {900.N} 120.02442 0.49909 0.98961 ++ {0.0} {i.n} 0.0 65.8809 1 {} 0 107 {863.H} 7.83381 0.03800 0.02743 ++ {0.0} {i.hn} {} 58.95714 0.23991 0.34274 ++ {0.0} {i-1.ca} {863.N} 111.51191 0.41738 0.27688 ++ {0.0} {i.n} 0.0 0.4335 1 {} 0 108 {892.H} 7.68318 0.04958 0.16115 ++ {0.0} {i.hn} {891.CA} 58.37685 0.50828 1.15954 ++ {0.0} {i-1.ca} {892.N} 118.01293 0.49111 0.94501 ++ {0.0} {i.n} 0.0 14.9400 1 {} 0 109 {882.H} 7.38568 0.04373 0.12008 ++ {0.0} {i.hn} {881.CA} 56.94841 0.55179 1.28867 ++ {0.0} {i-1.ca} {882.N} 112.59883 0.55318 1.05527 ++ {0.0} {i.n} 0.0 9.8019 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) 1 . 3061 Hz . . . . . . 27477 7 2 . . C 13 CA 1 . 4500 Hz . . . . . . 27477 7 3 . . N 15 (H)N 1 . 1950 Hz . . . . . . 27477 7 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_hncacb _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode hncacb _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_hncacb.nv 3061.7199707 10856.2001953 1949.98303223 599.293029785 150.697998047 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35153 0.03847 0.06546 ++ {0.0} {i.hn} {875.ca} 52.99801 1.09950 1.60224 ++ {0.0} {i-1.ca} {876.N} 130.04826 0.47736 0.74563 ++ {0.0} {i.n} 0.0 3.7048 1 {} 0 1 {875.H} 9.11976 0.04624 0.05955 ++ {0.0} {i.hn} {} 53.21243 1.25972 1.45658 ++ {0.0} {i,i-1.ca} {875.N} 129.51407 0.45079 0.55928 ++ {0.0} {i.n} 0.0 2.1371 1 {} 0 2 {789.H} 9.21235 0.04096 0.05315 ++ {0.0} {i.hn} {788.ca} 61.74063 1.07634 1.34488 ++ {0.0} {i-1.ca} {789.N} 129.05217 0.48749 0.64193 ++ {0.0} {i.n} 0.0 2.3754 1 {} 0 3 {903.H} 8.12938 0.03500 0.09059 ++ {0.0} {i.hn} {903.ca} 58.18995 1.26641 1.80915 ++ {0.0} {i.ca} {903.N} 127.40843 0.50571 0.99658 ++ {0.0} {i.n} 0.0 55.3228 1 {} 0 4 {903.H} 8.13019 0.03366 0.07136 ++ {0.0} {i.hn} {902.ca} 55.74105 1.24967 2.12405 ++ {0.0} {i-1.ca} {903.N} 127.40030 0.50037 0.96435 ++ {0.0} {i.n} 0.0 22.3199 1 {} 0 5 {857.H} 9.43237 0.03728 0.06384 ++ {0.0} {i.hn} {857.ca} 53.20832 0.99542 1.40126 ++ {0.0} {i.ca} {857.N} 128.54596 0.50132 0.77063 ++ {0.0} {i.n} 0.0 3.5065 1 {} 0 6 {789.H} 9.21206 0.04721 0.08818 ++ {0.0} {i.hn} {789.ca} 53.41013 1.09031 1.59727 ++ {0.0} {i.ca} {789.N} 129.04134 0.55100 0.84831 ++ {0.0} {i.n} 0.0 3.5247 1 {} 0 7 {852.H} 8.43339 0.03908 0.04437 ++ {0.0} {i.hn} {851.CA} 64.60186 1.08120 1.21334 ++ {0.0} {i-1.ca} {852.N} 125.32076 0.46309 0.53558 ++ {0.0} {i.n} 0.0 1.9240 1 {} 0 8 {807.H} 9.10462 0.03988 0.06485 ++ {0.0} {i.hn} {} 59.71421 1.36988 1.80324 ++ {0.0} {i.ca} {807.N} 126.48750 0.49391 0.68081 ++ {0.0} {i.n} 0.0 2.6107 1 {} 0 9 {790.H} 8.75951 0.03473 0.05675 ++ {0.0} {i.hn} {790.ca} 58.09757 1.28146 1.78753 ++ {0.0} {i.ca} {790.N} 126.96918 0.52695 0.78901 ++ {0.0} {i.n} 0.0 3.2283 1 {} 0 10 {853.H} 8.52078 0.03616 0.08029 ++ {0.0} {i.hn} {853.CA} 58.13979 1.07602 1.75495 ++ {0.0} {i.ca} {853.N} 127.02152 0.53764 0.92437 ++ {0.0} {i.n} 0.0 5.7814 1 {} 0 11 {853.H} 8.51790 0.03151 0.03693 ++ {0.0} {i.hn} {852.CA} 55.57731 1.13707 1.32568 ++ {0.0} {i-1.ca} {853.N} 127.01051 0.48595 0.59268 ++ {0.0} {i.n} 0.0 2.0796 1 {} 0 12 {852.H} 8.43362 0.04956 0.06269 ++ {0.0} {i.hn} {852.CA} 55.58471 1.08387 1.39879 ++ {0.0} {i.ca} {852.N} 125.36635 0.46620 0.63540 ++ {0.0} {i.n} 0.0 2.5473 1 {} 0 13 {790.H} 8.76344 0.04539 0.05690 ++ {0.0} {i.hn} {789.ca} 53.41338 1.02349 1.19094 ++ {0.0} {i-1.ca} {790.N} 126.88670 0.53119 0.64440 ++ {0.0} {i.n} 0.0 2.0623 1 {} 0 14 {877.H} 9.01590 0.03482 0.03384 ++ {0.0} {i.hn} {876.ca} 52.94053 0.58807 0.84010 ++ {0.0} {i-1.ca} {877.N} 127.08954 0.41110 0.39866 ++ {0.0} {i.n} 0.0 1.5752 1 {} 0 15 {837.H} 8.29043 0.03812 0.06617 ++ {0.0} {i.hn} {836.ca} 55.05425 1.03750 1.72710 ++ {0.0} {i-1.ca} {837.N} 125.50260 0.48677 0.83104 ++ {0.0} {i.n} 0.0 5.5435 1 {} 0 16 {837.H} 8.28916 0.04051 0.10315 ++ {0.0} {i.hn} {837.ca} 51.84366 1.05641 2.03501 ++ {0.0} {i.ca} {837.N} 125.51130 0.48711 0.90571 ++ {0.0} {i.n} 0.0 11.5399 1 {} 0 17 {843.H} 9.36109 0.03661 0.03658 ++ {0.0} {i.hn} {842.ca} 63.25869 1.11062 1.10993 ++ {0.0} {i-1.ca} {843.N} 123.60176 0.61090 0.61040 ++ {0.0} {i.n} 0.0 1.6215 1 {} 0 18 {880.H} 8.29955 0.04084 0.06755 ++ {0.0} {i.hn} {} 60.64677 1.07201 1.58213 ++ {0.0} {i-1.ca} {880.N} 124.14956 1.36800 1.81771 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 19 {843.H} 9.36266 0.03934 0.07315 ++ {0.0} {i.hn} {843.ca} 55.26134 1.12176 1.79682 ++ {0.0} {i.ca} {843.N} 123.67892 0.48233 0.81785 ++ {0.0} {i.n} 0.0 5.3312 1 {} 0 20 {846.H} 9.03588 0.04164 0.05707 ++ {0.0} {i.hn} {845.ca} 56.84633 1.13612 1.42519 ++ {0.0} {i-1.ca} {846.N} 123.55011 0.45970 0.60412 ++ {0.0} {i.n} 0.0 2.3662 1 {} 0 21 {788.H} 8.40378 0.03319 0.07848 ++ {0.0} {i.hn} {} 56.06298 0.97382 1.72725 ++ {0.0} {i-1.ca} {788.N} 124.10490 0.40687 0.71693 ++ {0.0} {i.n} 0.0 6.8200 1 {} 0 22 {880.H} 8.29169 0.03752 0.06693 ++ {0.0} {i.hn} {880.CA} 59.43459 1.14085 1.73652 ++ {0.0} {i.ca} {880.N} 123.98193 0.48876 0.80647 ++ {0.0} {i.n} 0.0 4.6373 1 {} 0 23 {846.H} 9.03146 0.04280 0.08034 ++ {0.0} {i.hn} {846.CA} 53.93359 1.03164 1.66127 ++ {0.0} {i.ca} {846.N} 123.55745 0.51136 0.86264 ++ {0.0} {i.n} 0.0 5.1841 1 {} 0 24 {839.H} 8.68746 0.04031 0.09506 ++ {0.0} {i.hn} {839.ca} 65.60897 1.09055 1.89592 ++ {0.0} {i.ca} {839.N} 123.04962 0.49773 0.88668 ++ {0.0} {i.n} 0.0 7.4245 1 {} 0 25 {839.H} 8.68688 0.04206 0.08144 ++ {0.0} {i.hn} {838.CA} 61.98473 1.12539 1.82301 ++ {0.0} {i-1.ca} {839.N} 123.04028 0.51704 0.90206 ++ {0.0} {i.n} 0.0 6.3551 1 {} 0 26 {815.H} 8.74133 0.03949 0.06246 ++ {0.0} {i.hn} {815.ca} 60.51773 1.08341 1.54772 ++ {0.0} {i.ca} {815.N} 122.83751 0.50140 0.73959 ++ {0.0} {i.n} 0.0 3.0915 1 {} 0 27 {830.H} 8.82779 0.03661 0.12516 ++ {0.0} {i.hn} {830.ca} 60.47742 1.15576 1.84675 ++ {0.0} {i.ca} {830.N} 122.52128 0.52097 0.90516 ++ {0.0} {i.n} 0.0 6.1810 1 {} 0 28 {898.H} 8.38717 0.03475 0.06900 ++ {0.0} {i.hn} {897.ca} 62.67023 1.15387 1.83258 ++ {0.0} {i-1.ca} {898.N} 123.08817 0.58167 0.98702 ++ {0.0} {i.n} 0.0 5.3536 1 {} 0 29 {812.H} 8.46920 0.04245 0.08921 ++ {0.0} {i.hn} {812.ca} 63.07538 1.11879 1.84987 ++ {0.0} {i.ca} {812.N} 122.50918 0.49228 0.81967 ++ {0.0} {i.n} 0.0 4.8447 1 {} 0 30 {883.H} 7.75625 0.04346 0.08699 ++ {0.0} {i.hn} {883.ca} 61.55011 1.11098 1.71044 ++ {0.0} {i.ca} {883.N} 122.02763 0.49792 0.80911 ++ {0.0} {i.n} 0.0 4.3275 1 {} 0 31 {854.H} 9.40579 0.05637 0.09213 ++ {0.0} {i.hn} {} 58.66633 1.50119 2.19848 ++ {0.0} {i.ca} {854.N} 123.01012 0.50594 0.75735 ++ {0.0} {i.n} 0.0 3.2257 1 {} 0 32 {800.H} 9.12387 0.04014 0.07340 ++ {0.0} {i.hn} {} 55.42972 1.47798 2.08828 ++ {0.0} {i.ca} {800.N} 122.95536 0.48612 0.76700 ++ {0.0} {i.n} 0.0 3.8436 1 {} 0 33 {829.H} 8.78216 0.05611 0.10241 ++ {0.0} {i.hn} {828.CA} 59.03501 1.37167 1.95953 ++ {0.0} {i-1.ca} {829.N} 123.05612 0.53050 0.95882 ++ {0.0} {i.n} 0.0 8.4252 1 {} 0 34 {787.H} 8.38281 0.03179 0.15420 ++ {0.0} {i.hn} {787.CA} 56.22929 1.66988 2.38555 ++ {0.0} {i.ca} {787.N} 122.96800 0.85403 3.08959 ++ {0.0} {i.n} 0.0 40.0180 1 {} 0 35 {812.H} 8.47002 0.04147 0.05486 ++ {0.0} {i.hn} {811.ca} 57.69498 1.19666 1.54348 ++ {0.0} {i-1.ca} {812.N} 122.53436 0.54120 0.70490 ++ {0.0} {i.n} 0.0 2.3265 1 {} 0 36 {786.H} 8.42573 0.03817 0.18952 ++ {0.0} {i.hn} {785.CA} 55.65516 1.06698 1.52425 ++ {0.0} {i-1.ca} {786.N} 122.20057 0.52427 2.07563 ++ {0.0} {i.n} 0.0 49.8218 1 {} 0 37 {799.H} 8.33390 0.04421 0.06101 ++ {0.0} {i.hn} {798.CA} 59.12930 1.02025 1.35332 ++ {0.0} {i-1.ca} {799.N} 121.53460 0.47644 0.67457 ++ {0.0} {i.n} 0.0 2.7781 1 {} 0 38 {855.H} 8.48353 0.04084 0.04944 ++ {0.0} {i.hn} {854.CA} 58.82355 1.16273 1.34567 ++ {0.0} {i-1.ca} {855.N} 121.55006 0.50296 0.62794 ++ {0.0} {i.n} 0.0 2.1594 1 {} 0 39 {799.H} 8.33392 0.04372 0.08920 ++ {0.0} {i.hn} {799.CA} 55.90220 1.08918 1.90450 ++ {0.0} {i.ca} {799.N} 121.54205 0.49249 0.88261 ++ {0.0} {i.n} 0.0 7.8069 1 {} 0 40 {855.H} 8.48649 0.03979 0.07965 ++ {0.0} {i.hn} {855.CA} 55.67443 1.13141 1.71395 ++ {0.0} {i.ca} {855.N} 121.62666 0.49013 0.82067 ++ {0.0} {i.n} 0.0 4.9836 1 {} 0 41 {830.H} 8.82913 0.05136 0.09797 ++ {0.0} {i.hn} {} 59.07956 1.26833 2.08278 ++ {0.0} {i-1.ca} {830.N} 122.54428 0.49359 0.90004 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 42 {792.H} 7.86351 0.03947 0.07440 ++ {0.0} {i.hn} {792.CA} 57.24612 1.29411 1.84614 ++ {0.0} {i.ca} {792.N} 122.07802 0.48483 0.77665 ++ {0.0} {i.n} 0.0 4.0763 1 {} 0 43 {792.H} 7.86234 0.04217 0.06586 ++ {0.0} {i.hn} {791.CA} 56.37403 0.92016 1.37942 ++ {0.0} {i-1.ca} {792.N} 122.01780 0.49108 0.74565 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 44 {797.H} 6.85899 0.03101 0.03969 ++ {0.0} {i.hn} {796.ca} 56.07060 1.12264 1.42921 ++ {0.0} {i-1.ca} {797.N} 121.54042 0.49550 0.65866 ++ {0.0} {i.n} 0.0 2.4195 1 {} 0 45 {797.H} 6.85805 0.03540 0.09871 ++ {0.0} {i.hn} {797.ca} 51.18072 1.22239 2.19518 ++ {0.0} {i.ca} {797.N} 121.53841 0.48512 0.92394 ++ {0.0} {i.n} 0.0 17.0078 1 {} 0 46 {824.H} 8.70157 0.03920 0.08002 ++ {0.0} {i.hn} {824.ca} 61.01220 1.15295 1.90085 ++ {0.0} {i.ca} {824.N} 120.01770 0.50300 0.87196 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 47 {822.H} 8.40356 0.03904 0.08645 ++ {0.0} {i.hn} {822.CA} 60.29654 1.02383 1.83175 ++ {0.0} {i,i-1.ca} {822.N} 119.54681 0.50181 0.92096 ++ {0.0} {i.n} 0.0 9.8513 1 {} 0 48 {823.H} 8.22317 0.05035 0.09418 ++ {0.0} {i.hn} {823.CA} 59.81218 1.19148 1.98582 ++ {0.0} {i.ca} {823.N} 120.32793 0.48600 0.83414 ++ {0.0} {i.n} 0.0 5.7209 1 {} 0 49 {856.H} 8.26005 0.05382 0.07239 ++ {0.0} {i.hn} {} 55.50703 1.11247 1.49087 ++ {0.0} {i-1.ca} {856.N} 119.52039 0.74208 1.09070 ++ {0.0} {i.n} 0.0 2.8753 1 {} 0 50 {893.H} 7.80868 0.02389 0.03414 ++ {0.0} {i.hn} {} 60.80706 1.52340 1.83386 ++ {0.0} {i,i-1.ca} {893.N} 120.01267 0.46869 0.66702 ++ {0.0} {i.n} 0.0 2.8133 1 {} 0 51 {806.H} 7.75409 0.04078 0.08853 ++ {0.0} {i.hn} {805.CA} 60.21371 1.20032 1.71475 ++ {0.0} {i-1.ca} {806.N} 120.02284 0.48717 0.91267 ++ {0.0} {i.n} 0.0 12.8201 1 {} 0 52 {828.H} 8.69831 0.04479 0.10317 ++ {0.0} {i.hn} {828.ca} 58.88201 1.37936 1.97051 ++ {0.0} {i.ca} {828.N} 121.00613 0.47883 0.86749 ++ {0.0} {i.n} 0.0 8.6167 1 {} 0 53 {798.H} 8.88039 0.04884 0.07308 ++ {0.0} {i.hn} {798.ca} 59.18723 1.06441 1.48040 ++ {0.0} {i.ca} {798.N} 120.60748 0.50455 0.75422 ++ {0.0} {i.n} 0.0 3.2123 1 {} 0 54 {804.H} 8.98742 0.03721 0.06621 ++ {0.0} {i.hn} {804.ca} 58.30604 1.31042 1.79895 ++ {0.0} {i.ca} {804.N} 119.60847 0.49744 0.80653 ++ {0.0} {i.n} 0.0 4.2861 1 {} 0 55 {822.H} 8.40226 0.03951 0.08347 ++ {0.0} {i.hn} {} 57.97512 1.29101 1.92737 ++ {0.0} {i,i-1.ca} {822.N} 119.52924 0.56394 0.92458 ++ {0.0} {i.n} 0.0 4.5017 1 {} 0 56 {811.H} 8.64996 0.05062 0.08549 ++ {0.0} {i.hn} {811.ca} 57.73511 1.09471 1.83684 ++ {0.0} {i.ca} {811.N} 119.49728 0.47337 0.83333 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 57 {826.H} 7.98301 0.04058 0.11643 ++ {0.0} {i.hn} {825.ca} 59.17578 1.09477 1.96912 ++ {0.0} {i-1.ca} {826.N} 120.01380 0.49730 0.92261 ++ {0.0} {i.n} 0.0 11.2107 1 {} 0 58 {900.H} 8.11506 0.04447 0.12882 ++ {0.0} {i.hn} {900.ca} 57.93183 1.21727 1.73896 ++ {0.0} {i.ca} {900.N} 120.02334 0.51177 1.42393 ++ {0.0} {i.n} 0.0 45.6073 1 {} 0 59 {785.H} 8.23212 0.04057 0.03757 ++ {0.0} {i.hn} {} 57.47960 0.67240 0.64642 ++ {0.0} {i,i-1.ca} {785.N} 120.01276 0.60970 0.54824 ++ {0.0} {i.n} 0.0 1.4742 1 {} 0 60 {902.H} 8.15863 0.02915 0.07965 ++ {0.0} {i.hn} {902.ca} 55.74128 1.08976 1.55680 ++ {0.0} {i,i-1.ca} {902.N} 120.00797 0.50149 0.99140 ++ {0.0} {i.n} 0.0 70.2617 1 {} 0 61 {785.H} 8.23719 0.02547 0.07965 ++ {0.0} {i.hn} {785.CA} 55.50106 1.29918 1.85597 ++ {0.0} {i,i-1.ca} {785.N} 120.01862 0.52673 2.07366 ++ {0.0} {i.n} 0.0 84.9725 1 {} 0 62 {890.H} 8.29998 0.04447 0.10519 ++ {0.0} {i.hn} {890.CA} 58.03249 1.33041 2.04452 ++ {0.0} {i.ca} {890.N} 119.45665 0.52413 0.92200 ++ {0.0} {i.n} 0.0 6.7362 1 {} 0 63 {836.H} 7.75044 0.03982 0.05689 ++ {0.0} {i.hn} {835.CA} 57.65507 1.12961 1.66867 ++ {0.0} {i-1.ca} {836.N} 120.98087 0.48841 0.75096 ++ {0.0} {i.n} 0.0 3.5091 1 {} 0 64 {895.H} 7.69067 0.03737 0.09340 ++ {0.0} {i.hn} {895.ca} 57.68113 1.20088 1.99499 ++ {0.0} {i.ca} {895.N} 120.98960 0.49484 0.89448 ++ {0.0} {i.n} 0.0 8.4357 1 {} 0 65 {793.H} 7.74716 0.05244 0.09359 ++ {0.0} {i.hn} {793.CB} 29.93127 1.52865 2.21549 ++ {0.0} {i.cb} {793.N} 119.52246 0.54655 0.88664 ++ {0.0} {i.n} 0.0 -4.2959 1 {} 0 66 {885.H} 7.59028 0.05119 0.08426 ++ {0.0} {i.hn} {} 60.24899 1.44089 2.00610 ++ {0.0} {i.ca} {885.N} 120.05224 0.43969 0.71211 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 67 {845.H} 6.68362 0.04360 0.09494 ++ {0.0} {i.hn} {845.CA} 56.79805 1.08535 1.92945 ++ {0.0} {i.ca} {845.N} 120.02369 0.49190 0.89998 ++ {0.0} {i.n} 0.0 9.5238 1 {} 0 68 {798.H} 8.88435 0.05578 0.06482 ++ {0.0} {i.hn} {797.CA} 51.10268 1.30157 1.49296 ++ {0.0} {i-1.ca} {798.N} 120.57877 0.57485 0.69071 ++ {0.0} {i.n} 0.0 2.0324 1 {} 0 69 {902.H} 8.15671 0.03116 0.04433 ++ {0.0} {i.hn} {} 51.10302 1.31748 1.58633 ++ {0.0} {i,i-1.ca} {902.N} 119.98272 0.46467 0.62755 ++ {0.0} {i.n} 0.0 2.4987 1 {} 0 70 {785.H} 8.23689 0.02382 0.03061 ++ {0.0} {i.hn} {} 50.93816 1.24228 1.45137 ++ {0.0} {i,i-1.ca} {785.N} 120.01558 0.58892 0.72971 ++ {0.0} {i.n} 0.0 2.1327 1 {} 0 71 {836.H} 7.75203 0.04011 0.11853 ++ {0.0} {i.hn} {836.ca} 55.07042 1.32350 1.89071 ++ {0.0} {i.ca} {836.N} 120.95768 0.49065 0.93017 ++ {0.0} {i.n} 0.0 15.5728 1 {} 0 72 {893.H} 7.81416 0.03563 0.08657 ++ {0.0} {i.hn} {893.CA} 54.72327 1.14782 1.93769 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.92606 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 73 {845.H} 6.68137 0.04029 0.04186 ++ {0.0} {i.hn} {844.ca} 53.17030 1.19309 1.22674 ++ {0.0} {i-1.ca} {845.N} 120.01844 0.52818 0.55113 ++ {0.0} {i.n} 0.0 1.6965 1 {} 0 74 {803.H} 8.83422 0.04728 0.09273 ++ {0.0} {i.hn} {803.ca} 50.17155 1.12137 1.97508 ++ {0.0} {i.ca} {803.N} 120.91080 0.49683 0.85067 ++ {0.0} {i.n} 0.0 5.6390 1 {} 0 75 {804.H} 8.98456 0.04364 0.06752 ++ {0.0} {i.hn} {803.ca} 50.19127 1.29524 1.83621 ++ {0.0} {i-1.ca} {804.N} 119.57606 0.52175 0.82598 ++ {0.0} {i.n} 0.0 3.8925 1 {} 0 76 {902.H} 8.15815 0.02963 0.07965 ++ {0.0} {i.hn} {901.ca} 45.42601 1.13772 1.62532 ++ {0.0} {i-1.ca} {902.N} 120.01125 0.50471 0.99547 ++ {0.0} {i.n} 0.0 58.6879 1 {} 0 77 {785.H} 8.23717 0.02558 0.07965 ++ {0.0} {i.hn} {784.CA} 45.36012 1.21407 2.07966 ++ {0.0} {i-1.ca} {785.N} 120.01350 0.51415 1.64698 ++ {0.0} {i.n} 0.0 73.1413 1 {} 0 78 {900.H} 8.11779 0.02389 0.03414 ++ {0.0} {i.hn} {899.CA} 45.31813 1.11044 1.87180 ++ {0.0} {i-1.ca} {900.N} 120.02786 0.50054 0.97292 ++ {0.0} {i.n} 0.0 28.8526 1 {} 0 79 {785.H} 8.23739 0.01942 0.02339 ++ {0.0} {i.hn} {} 42.20474 1.20548 1.59361 ++ {0.0} {i,i-1.ca} {785.N} 120.02518 0.44633 0.53425 ++ {0.0} {i.n} 0.0 2.0209 1 {} 0 80 {870.H} 9.04347 0.04175 0.04992 ++ {0.0} {i.hn} {} 65.04970 0.98209 1.14299 ++ {0.0} {i.ca} {870.N} 119.13702 0.53461 0.64844 ++ {0.0} {i.n} 0.0 2.0618 1 {} 0 81 {816.H} 8.03287 0.03711 0.06466 ++ {0.0} {i.hn} {816.ca} 66.54077 1.06123 1.56464 ++ {0.0} {i.ca} {816.N} 117.96951 0.53147 0.83983 ++ {0.0} {i.n} 0.0 3.8658 1 {} 0 82 {871.H} 8.23155 0.03510 0.03469 ++ {0.0} {i.hn} {} 65.09413 1.05555 1.04284 ++ {0.0} {i-1.ca} {871.N} 118.00662 0.53767 0.52936 ++ {0.0} {i.n} 0.0 1.5981 1 {} 0 83 {817.H} 7.82676 0.03215 0.04213 ++ {0.0} {i.hn} {816.CA} 66.58282 1.13307 1.39179 ++ {0.0} {i-1.ca} {817.N} 117.49696 0.42700 0.55172 ++ {0.0} {i.n} 0.0 2.2924 1 {} 0 84 {842.H} 9.44059 0.04223 0.06001 ++ {0.0} {i.hn} {842.ca} 63.20834 1.15812 1.55443 ++ {0.0} {i.ca} {842.N} 118.98449 0.46752 0.65909 ++ {0.0} {i.n} 0.0 2.7494 1 {} 0 85 {849.H} 8.84221 0.03364 0.03629 ++ {0.0} {i.hn} {848.CA} 61.21765 1.22882 1.29229 ++ {0.0} {i-1.ca} {849.N} 117.97285 0.45290 0.49464 ++ {0.0} {i.n} 0.0 1.7875 1 {} 0 86 {825.H} 8.30022 0.04458 0.06141 ++ {0.0} {i.hn} {824.ca} 61.01162 1.03840 1.38668 ++ {0.0} {i-1.ca} {825.N} 118.01429 0.46221 0.66389 ++ {0.0} {i.n} 0.0 2.8791 1 {} 0 87 {816.H} 8.03642 0.04076 0.05279 ++ {0.0} {i.hn} {815.CA} 60.57501 1.37262 1.55053 ++ {0.0} {i-1.ca} {816.N} 117.98065 0.49405 0.59575 ++ {0.0} {i.n} 0.0 2.0434 1 {} 0 88 {871.H} 8.23155 0.04196 0.09012 ++ {0.0} {i.hn} {871.ca} 60.10599 1.13148 2.14984 ++ {0.0} {i.ca} {871.N} 118.00135 0.48732 0.90359 ++ {0.0} {i.n} 0.0 11.1320 1 {} 0 89 {867.H} 8.15010 0.04730 0.05668 ++ {0.0} {i.hn} {} 63.03405 1.04007 1.15245 ++ {0.0} {i,i-1.ca} {867.N} 117.62205 0.43763 0.50212 ++ {0.0} {i.n} 0.0 1.9033 1 {} 0 90 {813.H} 8.10415 0.03982 0.05689 ++ {0.0} {i.hn} {812.ca} 62.99532 1.05855 1.14888 ++ {0.0} {i-1.ca} {813.N} 117.47909 0.50503 0.56249 ++ {0.0} {i.n} 0.0 1.8311 1 {} 0 91 {892.H} 7.68518 0.04666 0.10205 ++ {0.0} {i.hn} {892.ca} 61.14426 1.06166 1.85193 ++ {0.0} {i.ca} {892.N} 118.02274 0.49252 0.88610 ++ {0.0} {i.n} 0.0 8.0777 1 {} 0 92 {801.H} 9.17423 0.05055 0.05225 ++ {0.0} {i.hn} {801.ca} 58.06673 1.03195 1.06979 ++ {0.0} {i.ca} {801.N} 119.01921 0.51398 0.54180 ++ {0.0} {i.n} 0.0 1.7157 1 {} 0 93 {869.H} 8.89735 0.03436 0.05392 ++ {0.0} {i.hn} {868.CA} 55.25640 1.14854 1.48172 ++ {0.0} {i-1.ca} {869.N} 118.54343 0.45264 0.63712 ++ {0.0} {i.n} 0.0 2.7391 1 {} 0 94 {862.H} 8.95688 0.05097 0.08326 ++ {0.0} {i.hn} {862.CA} 59.09184 0.99780 1.53831 ++ {0.0} {i.ca} {862.N} 117.54218 0.46384 0.74273 ++ {0.0} {i.n} 0.0 4.0700 1 {} 0 95 {887.H} 8.40849 0.03848 0.09151 ++ {0.0} {i.hn} {} 58.96498 1.06478 1.89490 ++ {0.0} {i.ca} {887.N} 119.00744 0.54534 0.94523 ++ {0.0} {i.n} 0.0 6.0848 1 {} 0 96 {891.H} 8.36516 0.04816 0.12094 ++ {0.0} {i.hn} {891.CA} 58.27707 1.24576 1.77966 ++ {0.0} {i.ca} {891.N} 118.10780 0.50578 0.89280 ++ {0.0} {i.n} 0.0 6.9113 1 {} 0 97 {791.H} 8.34737 0.04027 0.09847 ++ {0.0} {i.hn} {791.ca} 56.38368 1.17103 1.67290 ++ {0.0} {i.ca} {791.N} 118.00033 0.48501 0.88837 ++ {0.0} {i.n} 0.0 9.6406 1 {} 0 98 {825.H} 8.30217 0.04077 0.12516 ++ {0.0} {i.hn} {825.ca} 59.17763 1.19863 1.71232 ++ {0.0} {i.ca} {825.N} 118.01743 0.48373 0.87405 ++ {0.0} {i.n} 0.0 8.4042 1 {} 0 99 {813.H} 8.09317 0.04792 0.08305 ++ {0.0} {i.hn} {813.CA} 59.56340 1.09972 1.77490 ++ {0.0} {i.ca} {813.N} 117.45647 0.48727 0.84592 ++ {0.0} {i.n} 0.0 6.1475 1 {} 0 100 {896.H} 7.77457 0.04837 0.10959 ++ {0.0} {i.hn} {896.ca} 57.02568 1.46000 2.08571 ++ {0.0} {i.ca} {896.N} 119.05586 0.50220 0.92965 ++ {0.0} {i.n} 0.0 10.9031 1 {} 0 101 {818.H} 7.82675 0.03311 0.08320 ++ {0.0} {i.hn} {818.CA} 58.57343 1.08951 2.14317 ++ {0.0} {i.ca} {818.N} 118.38046 0.46396 0.83590 ++ {0.0} {i.n} 0.0 8.1822 1 {} 0 102 {795.H} 7.89520 0.04282 0.10241 ++ {0.0} {i.hn} {795.ca} 58.38953 1.25692 1.79560 ++ {0.0} {i.ca} {795.N} 118.01182 0.56318 1.39375 ++ {0.0} {i.n} 0.0 12.5417 1 {} 0 103 {892.H} 7.68047 0.03452 0.04802 ++ {0.0} {i.hn} {891.CA} 58.24078 1.08965 1.45897 ++ {0.0} {i-1.ca} {892.N} 118.00245 0.52487 0.74631 ++ {0.0} {i.n} 0.0 2.8070 1 {} 0 104 {817.H} 7.82304 0.04305 0.11218 ++ {0.0} {i.hn} {817.ca} 59.19375 1.06440 1.77638 ++ {0.0} {i.ca} {817.N} 117.56387 0.52972 0.95517 ++ {0.0} {i.n} 0.0 8.2440 1 {} 0 105 {870.H} 9.03110 0.03746 0.04077 ++ {0.0} {i.hn} {869.CA} 53.45588 0.96124 1.04506 ++ {0.0} {i-1.ca} {870.N} 119.06569 0.54384 0.59775 ++ {0.0} {i.n} 0.0 1.8014 1 {} 0 106 {869.H} 8.90001 0.04152 0.06386 ++ {0.0} {i.hn} {869.CA} 53.32896 1.10267 1.52365 ++ {0.0} {i.ca} {869.N} 118.55055 0.54319 0.79575 ++ {0.0} {i.n} 0.0 3.0331 1 {} 0 107 {849.H} 8.83873 0.03565 0.08679 ++ {0.0} {i.hn} {849.ca} 52.60845 1.13140 1.89742 ++ {0.0} {i.ca} {849.N} 117.96571 0.50743 0.92516 ++ {0.0} {i.n} 0.0 9.1801 1 {} 0 108 {862.H} 8.95837 0.03469 0.03615 ++ {0.0} {i.hn} {861.CA} 53.77055 1.16361 1.24083 ++ {0.0} {i-1.ca} {862.N} 117.55290 0.42981 0.45321 ++ {0.0} {i.n} 0.0 1.7162 1 {} 0 109 {867.H} 8.14836 0.05750 0.08502 ++ {0.0} {i.hn} {867.ca} 54.74636 1.22437 1.66477 ++ {0.0} {i,i-1.ca} {867.N} 117.69073 0.53102 0.81810 ++ {0.0} {i.n} 0.0 3.5325 1 {} 0 110 {873.H} 7.88005 0.03929 0.07451 ++ {0.0} {i.hn} {873.ca} 54.91728 1.18910 1.78593 ++ {0.0} {i.ca} {873.N} 117.42809 0.47697 0.76379 ++ {0.0} {i.n} 0.0 4.0707 1 {} 0 111 {842.H} 9.43971 0.04309 0.06687 ++ {0.0} {i.hn} {841.CA} 44.66864 1.04113 1.52712 ++ {0.0} {i-1.ca} {842.N} 118.98355 0.45587 0.72808 ++ {0.0} {i.n} 0.0 4.0281 1 {} 0 112 {848.H} 8.58042 0.03791 0.08258 ++ {0.0} {i.hn} {848.CA} 61.25346 1.23454 1.66422 ++ {0.0} {i.ca} {848.N} 116.02582 0.48718 0.82630 ++ {0.0} {i.n} 0.0 5.3396 1 {} 0 113 {884.H} 8.38208 0.03872 0.09260 ++ {0.0} {i.hn} {884.ca} 60.50332 1.27762 2.15748 ++ {0.0} {i.ca} {884.N} 115.50726 0.48991 0.87924 ++ {0.0} {i.n} 0.0 7.9037 1 {} 0 114 {820.H} 7.44001 0.03606 0.03505 ++ {0.0} {i.hn} {819.ca} 61.43816 1.16417 1.13821 ++ {0.0} {i-1.ca} {820.N} 115.57452 0.53290 0.51640 ++ {0.0} {i.n} 0.0 1.5741 1 {} 0 115 {809.H} 6.42186 0.04714 0.07520 ++ {0.0} {i.hn} {809.ca} 59.87898 1.37892 1.96541 ++ {0.0} {i.ca} {809.N} 116.51660 0.51080 0.81088 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 116 {881.H} 9.14235 0.04739 0.05605 ++ {0.0} {i.hn} {880.CA} 59.37563 1.07369 1.22395 ++ {0.0} {i-1.ca} {881.N} 115.99082 0.48715 0.59364 ++ {0.0} {i.n} 0.0 2.0768 1 {} 0 117 {881.H} 9.13828 0.05095 0.07574 ++ {0.0} {i.hn} {881.CA} 57.00297 1.15881 1.53301 ++ {0.0} {i.ca} {881.N} 115.99925 0.51472 0.76396 ++ {0.0} {i.n} 0.0 3.1464 1 {} 0 118 {821.H} 8.80884 0.03570 0.05349 ++ {0.0} {i.hn} {821.CA} 57.78107 1.26076 1.61187 ++ {0.0} {i.ca} {821.N} 116.21021 0.49591 0.71273 ++ {0.0} {i.n} 0.0 2.8836 1 {} 0 119 {868.H} 8.59562 0.04701 0.09954 ++ {0.0} {i.hn} {868.ca} 55.18331 1.27704 1.82435 ++ {0.0} {i.ca} {868.N} 115.46018 0.49251 0.89557 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 120 {835.H} 8.16865 0.03152 0.04410 ++ {0.0} {i.hn} {834.ca} 59.56957 1.21046 1.54631 ++ {0.0} {i-1.ca} {835.N} 116.65218 0.50520 0.73742 ++ {0.0} {i.n} 0.0 3.0034 1 {} 0 121 {835.H} 8.17318 0.04038 0.08758 ++ {0.0} {i.hn} {835.ca} 57.72387 1.26066 1.80094 ++ {0.0} {i.ca} {835.N} 116.61115 0.50408 0.86269 ++ {0.0} {i.n} 0.0 5.6231 1 {} 0 122 {888.H} 7.64062 0.04231 0.10379 ++ {0.0} {i.hn} {888.CA} 59.27323 1.24756 1.78223 ++ {0.0} {i.ca} {888.N} 116.99165 0.47479 0.88018 ++ {0.0} {i.n} 0.0 11.1011 1 {} 0 123 {872.H} 7.30523 0.06233 0.09855 ++ {0.0} {i.hn} {872.ca} 55.12863 1.13766 1.77495 ++ {0.0} {i,i-1.ca} {872.N} 115.52361 0.49937 0.84924 ++ {0.0} {i.n} 0.0 5.4207 1 {} 0 124 {796.H} 7.16917 0.04283 0.06449 ++ {0.0} {i.hn} {796.ca} 56.09230 1.08301 1.58695 ++ {0.0} {i,i-1.ca} {796.N} 115.33336 0.49722 0.77458 ++ {0.0} {i.n} 0.0 3.6702 1 {} 0 125 {821.H} 8.80398 0.03203 0.04055 ++ {0.0} {i.hn} {820.ca} 52.43026 1.09548 1.30411 ++ {0.0} {i-1.ca} {821.N} 116.19279 0.54747 0.71061 ++ {0.0} {i.n} 0.0 2.3117 1 {} 0 126 {820.H} 7.44061 0.03544 0.08715 ++ {0.0} {i.hn} {820.CA} 52.44818 1.14848 1.94428 ++ {0.0} {i.ca} {820.N} 115.55238 0.50210 0.89047 ++ {0.0} {i.n} 0.0 7.1638 1 {} 0 127 {848.H} 8.57817 0.03021 0.06488 ++ {0.0} {i.hn} {847.ca} 43.78912 1.34033 1.91475 ++ {0.0} {i-1.ca} {848.N} 116.01791 0.48228 0.84248 ++ {0.0} {i.n} 0.0 6.4107 1 {} 0 128 {831.H} 8.01180 0.04059 0.06594 ++ {0.0} {i.hn} {831.ca} 65.69577 1.16707 1.50293 ++ {0.0} {i.ca} {831.N} 114.84318 0.55863 0.77354 ++ {0.0} {i.n} 0.0 2.6374 1 {} 0 129 {834.H} 8.06172 0.04375 0.10824 ++ {0.0} {i.hn} {834.ca} 59.58469 1.03400 1.78021 ++ {0.0} {i.ca} {834.N} 114.92303 0.48670 0.88146 ++ {0.0} {i.n} 0.0 8.5897 1 {} 0 130 {897.H} 7.78773 0.04112 0.09512 ++ {0.0} {i.hn} {897.ca} 62.57898 1.22926 1.75609 ++ {0.0} {i.ca} {897.N} 114.00533 0.51322 0.98619 ++ {0.0} {i.n} 0.0 20.6888 1 {} 0 131 {819.H} 7.24898 0.03917 0.11328 ++ {0.0} {i.hn} {819.ca} 61.51562 1.13468 2.15312 ++ {0.0} {i.ca} {819.N} 113.48290 0.49085 0.90231 ++ {0.0} {i.n} 0.0 10.0329 1 {} 0 132 {897.H} 7.78674 0.04100 0.07060 ++ {0.0} {i.hn} {896.CA} 56.93149 1.05094 1.65016 ++ {0.0} {i-1.ca} {897.N} 114.00774 0.50502 0.88989 ++ {0.0} {i.n} 0.0 6.8208 1 {} 0 133 {844.H} 7.14829 0.03861 0.08436 ++ {0.0} {i.hn} {} 55.07435 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {844.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 134 {794.H} 7.43427 0.05623 0.08600 ++ {0.0} {i.hn} {} 58.36309 1.24709 1.84238 ++ {0.0} {i.ca} {794.N} 113.48982 0.49511 0.81276 ++ {0.0} {i.n} 0.0 4.5279 1 {} 0 135 {819.H} 7.25157 0.04626 0.05867 ++ {0.0} {i.hn} {818.CA} 58.48714 1.20022 1.33218 ++ {0.0} {i-1.ca} {819.N} 113.48385 0.48416 0.56610 ++ {0.0} {i.n} 0.0 1.9534 1 {} 0 136 {874.H} 7.09342 0.04767 0.08925 ++ {0.0} {i.hn} {874.ca} 54.27126 1.25983 1.79976 ++ {0.0} {i.ca} {874.N} 114.48277 0.47004 0.83612 ++ {0.0} {i.n} 0.0 7.3370 1 {} 0 137 {844.H} 7.14778 0.04366 0.07858 ++ {0.0} {i.hn} {844.ca} 53.25031 1.22055 1.74364 ++ {0.0} {i,i-1.ca} {844.N} 114.63919 0.50700 0.83137 ++ {0.0} {i.n} 0.0 4.5053 1 {} 0 138 {834.H} 8.05905 0.04423 0.05281 ++ {0.0} {i.hn} {833.ca} 45.33210 1.07203 1.26955 ++ {0.0} {i-1.ca} {834.N} 114.92570 0.45601 0.56759 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 139 {808.H} 7.65829 0.05123 0.08808 ++ {0.0} {i.hn} {808.CA} 61.24930 1.08735 1.55336 ++ {0.0} {i.ca} {808.N} 111.48074 0.50516 0.88148 ++ {0.0} {i.n} 0.0 6.3631 1 {} 0 140 {808.H} 7.66028 0.03324 0.04677 ++ {0.0} {i.hn} {807.ca} 59.49239 1.18189 1.54475 ++ {0.0} {i-1.ca} {808.N} 111.48853 0.47696 0.68963 ++ {0.0} {i.n} 0.0 2.9286 1 {} 0 141 {847.H} 8.60468 0.05114 0.05924 ++ {0.0} {i.hn} {846.ca} 53.95648 0.80871 1.00210 ++ {0.0} {i-1.ca} {847.N} 112.53015 0.50539 0.63291 ++ {0.0} {i.n} 0.0 2.1704 1 {} 0 142 {847.H} 8.60807 0.05168 0.10459 ++ {0.0} {i.hn} {847.ca} 43.78154 1.24088 1.77268 ++ {0.0} {i.ca} {847.N} 112.49354 0.48516 0.87007 ++ {0.0} {i.n} 0.0 7.8535 1 {} 0 143 {833.H} 8.55009 0.05260 0.10465 ++ {0.0} {i.hn} {833.ca} 45.39698 1.07108 1.82125 ++ {0.0} {i.ca} {833.N} 111.97092 0.50599 0.91707 ++ {0.0} {i.n} 0.0 8.6507 1 {} 0 144 {894.H} 7.74058 0.05008 0.07389 ++ {0.0} {i.hn} {894.ca} 63.58543 1.20375 1.71081 ++ {0.0} {i.ca} {894.N} 109.92442 0.49908 0.79146 ++ {0.0} {i.n} 0.0 3.9183 1 {} 0 145 {784.H} 8.61399 0.03134 0.08880 ++ {0.0} {i.hn} {783.CB} 58.46469 1.28123 1.83033 ++ {0.0} {i-1.ca} {784.N} 111.00146 0.51560 0.97700 ++ {0.0} {i.n} 0.0 15.4371 1 {} 0 146 {901.H} 8.45207 0.03213 0.07847 ++ {0.0} {i.hn} {900.ca} 57.92370 1.09129 1.99643 ++ {0.0} {i-1.ca} {901.N} 111.01327 0.52008 0.97843 ++ {0.0} {i.n} 0.0 13.6748 1 {} 0 147 {899.H} 8.38240 0.03599 0.08055 ++ {0.0} {i.hn} {898.ca} 57.03611 1.01793 1.75033 ++ {0.0} {i-1.ca} {899.N} 109.37846 0.49855 0.90448 ++ {0.0} {i.n} 0.0 8.7358 1 {} 0 148 {894.H} 7.74054 0.04233 0.04415 ++ {0.0} {i.hn} {893.ca} 54.75855 0.90934 0.94260 ++ {0.0} {i-1.ca} {894.N} 109.93395 0.45795 0.48104 ++ {0.0} {i.n} 0.0 1.7090 1 {} 0 149 {899.H} 8.37962 0.04119 0.14593 ++ {0.0} {i.hn} {899.ca} 45.34622 1.02886 2.11463 ++ {0.0} {i.ca} {899.N} 109.38155 0.49322 0.96660 ++ {0.0} {i.n} 0.0 40.3523 1 {} 0 150 {850.H} 7.49830 0.03489 0.05920 ++ {0.0} {i.hn} {849.ca} 52.57584 1.19846 1.77907 ++ {0.0} {i-1.ca} {850.N} 107.97103 0.47608 0.72795 ++ {0.0} {i.n} 0.0 3.4458 1 {} 0 151 {840.H} 8.61209 0.03584 0.08644 ++ {0.0} {i.hn} {840.ca} 44.54890 1.18196 2.09616 ++ {0.0} {i.ca} {840.N} 107.93486 0.47857 0.86641 ++ {0.0} {i.n} 0.0 8.5587 1 {} 0 152 {841.H} 7.90702 0.03443 0.08642 ++ {0.0} {i.hn} {841.ca} 44.66740 1.36479 1.94970 ++ {0.0} {i.ca} {841.N} 108.00895 0.49590 0.93449 ++ {0.0} {i.n} 0.0 14.0410 1 {} 0 153 {850.H} 7.49716 0.03085 0.11357 ++ {0.0} {i.hn} {850.ca} 44.42990 1.21616 1.73737 ++ {0.0} {i.ca} {850.N} 107.96806 0.48557 0.94698 ++ {0.0} {i.n} 0.0 32.6075 1 {} 0 154 {860.H} 7.75954 0.05019 0.07166 ++ {0.0} {i.hn} {860.ca} 43.65493 1.12101 1.40188 ++ {0.0} {i.ca} {860.N} 107.14323 0.44224 0.58830 ++ {0.0} {i.n} 0.0 2.4231 1 {} 0 155 {832.H} 8.38744 0.02755 0.02646 ++ {0.0} {i.hn} {831.ca} 65.85555 1.08285 1.05569 ++ {0.0} {i-1.ca} {832.N} 103.00650 0.46902 0.44844 ++ {0.0} {i.n} 0.0 1.5546 1 {} 0 156 {832.H} 8.38240 0.04651 0.06755 ++ {0.0} {i.hn} {832.ca} 61.70036 1.01823 1.39516 ++ {0.0} {i.ca} {832.N} 103.02761 0.51280 0.75973 ++ {0.0} {i.n} 0.0 3.1300 1 {} 0 157 {805.H} 6.86347 0.05110 0.08773 ++ {0.0} {i.hn} {805.CA} 60.10655 1.30461 1.95767 ++ {0.0} {i.ca} {805.N} 99.81416 0.47552 0.81148 ++ {0.0} {i.n} 0.0 5.5292 1 {} 0 158 {876.H} 9.35053 0.03442 0.03460 ++ {0.0} {i.hn} {} 44.05831 0.91367 0.91889 ++ {0.0} {i-1.cb} {876.N} 130.05048 0.43716 0.43996 ++ {0.0} {i.n} 0.0 -1.6332 1 {} 0 159 {876.H} 9.35548 0.04069 0.05951 ++ {0.0} {i.hn} {876.CB} 40.11115 1.22451 1.50701 ++ {0.0} {i.cb} {876.N} 130.04677 0.49137 0.65231 ++ {0.0} {i.n} 0.0 -2.4133 1 {} 0 160 {789.H} 9.21630 0.03804 0.06496 ++ {0.0} {i.hn} {789.CB} 41.76860 1.29259 1.75627 ++ {0.0} {i.cb} {789.N} 129.03864 0.47269 0.72339 ++ {0.0} {i.n} 0.0 -3.4555 1 {} 0 161 {857.H} 9.43282 0.03260 0.04352 ++ {0.0} {i.hn} {857.cb} 33.86314 1.12848 1.35702 ++ {0.0} {i,i-1.cb} {857.N} 128.53398 0.49239 0.64245 ++ {0.0} {i.n} 0.0 -2.3341 1 {} 0 162 {903.H} 8.12967 0.03410 0.08146 ++ {0.0} {i.hn} {903.CB} 31.03406 1.18863 1.69804 ++ {0.0} {i.cb} {903.N} 127.41103 0.50492 0.98929 ++ {0.0} {i.n} 0.0 -39.8657 1 {} 0 163 {790.H} 8.76326 0.05130 0.09076 ++ {0.0} {i.hn} {790.CB} 41.88218 1.07304 1.56560 ++ {0.0} {i.cb} {790.N} 126.91469 0.46184 0.73230 ++ {0.0} {i.n} 0.0 -3.9161 1 {} 0 164 {837.H} 8.28911 0.04130 0.08902 ++ {0.0} {i.hn} {837.CB} 43.29220 1.26826 2.05829 ++ {0.0} {i.cb} {837.N} 125.50861 0.47847 0.86535 ++ {0.0} {i.n} 0.0 -8.4775 1 {} 0 165 {853.H} 8.52336 0.05256 0.06957 ++ {0.0} {i.hn} {853.CB} 33.30827 1.29059 1.79075 ++ {0.0} {i.cb} {853.N} 127.00178 0.49396 0.75363 ++ {0.0} {i.n} 0.0 -3.4213 1 {} 0 166 {807.H} 9.10168 0.03092 0.03018 ++ {0.0} {i.hn} {807.CB} 31.06175 1.24038 1.22062 ++ {0.0} {i.cb} {807.N} 126.49220 0.50144 0.49135 ++ {0.0} {i.n} 0.0 -1.5908 1 {} 0 167 {852.H} 8.43163 0.03002 0.03662 ++ {0.0} {i.hn} {852.cb} 30.00456 1.20499 1.38862 ++ {0.0} {i.cb} {852.N} 125.34476 0.41456 0.49696 ++ {0.0} {i.n} 0.0 -2.0253 1 {} 0 168 {852.H} 8.43143 0.04038 0.06675 ++ {0.0} {i.hn} {} 32.41661 1.21080 1.73003 ++ {0.0} {i-1.cb} {852.N} 125.49905 0.48748 0.78434 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 169 {788.H} 8.40287 0.04375 0.07906 ++ {0.0} {i.hn} {788.CB} 38.83763 1.18627 1.79234 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.84197 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 170 {880.H} 8.29623 0.03786 0.06361 ++ {0.0} {i.hn} {880.CB} 39.67771 1.23726 1.75240 ++ {0.0} {i,i-1.cb} {880.N} 123.98505 0.51856 0.77499 ++ {0.0} {i.n} 0.0 -3.2104 1 {} 0 171 {846.H} 9.03257 0.03966 0.06320 ++ {0.0} {i.hn} {846.CB} 34.45821 1.18052 1.68259 ++ {0.0} {i.cb} {846.N} 123.55757 0.49788 0.76629 ++ {0.0} {i.n} 0.0 -3.5210 1 {} 0 172 {843.H} 9.36060 0.03527 0.04933 ++ {0.0} {i.hn} {843.cb} 18.11282 1.13662 1.45051 ++ {0.0} {i,i-1.cb} {843.N} 123.64882 0.49282 0.70295 ++ {0.0} {i.n} 0.0 -2.8291 1 {} 0 173 {799.H} 8.33434 0.04298 0.08221 ++ {0.0} {i.hn} {799.cb} 41.82312 1.34909 1.92727 ++ {0.0} {i.cb} {799.N} 121.52510 0.48837 0.83919 ++ {0.0} {i.n} 0.0 -5.7617 1 {} 0 174 {792.H} 7.86697 0.04428 0.06378 ++ {0.0} {i.hn} {792.CB} 42.79523 1.28032 1.60571 ++ {0.0} {i.cb} {792.N} 122.09084 0.45432 0.60838 ++ {0.0} {i.n} 0.0 -2.4554 1 {} 0 175 {830.H} 8.82924 0.03793 0.06583 ++ {0.0} {i.hn} {830.CB} 39.59423 1.05118 1.48552 ++ {0.0} {i.cb} {830.N} 122.51686 0.49208 0.74987 ++ {0.0} {i.n} 0.0 -3.4084 1 {} 0 176 {812.H} 8.47116 0.03776 0.05508 ++ {0.0} {i.hn} {812.cb} 38.42699 1.18906 1.58788 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.65778 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 177 {883.H} 7.75528 0.04147 0.06238 ++ {0.0} {i.hn} {883.cb} 37.59699 1.13574 1.56354 ++ {0.0} {i.cb} {883.N} 122.01777 0.48419 0.69046 ++ {0.0} {i.n} 0.0 -2.8273 1 {} 0 178 {786.H} 8.42454 0.03849 0.07701 ++ {0.0} {i.hn} {785.CB} 33.23748 1.33416 1.90594 ++ {0.0} {i-1.cb} {786.N} 122.19695 0.53115 0.97742 ++ {0.0} {i.n} 0.0 -10.1558 1 {} 0 179 {800.H} 9.12737 0.04141 0.05150 ++ {0.0} {i.hn} {800.cb} 32.03446 1.35781 1.63576 ++ {0.0} {i.cb} {800.N} 122.98696 0.50138 0.66359 ++ {0.0} {i.n} 0.0 -2.3990 1 {} 0 180 {839.H} 8.68639 0.04248 0.08219 ++ {0.0} {i.hn} {838.CB} 31.82433 1.40466 2.00665 ++ {0.0} {i.cb} {839.N} 123.04688 0.50320 0.88496 ++ {0.0} {i.n} 0.0 -6.7239 1 {} 0 181 {829.H} 8.78336 0.05507 0.07560 ++ {0.0} {i.hn} {829.cb} 28.40353 1.22270 1.70319 ++ {0.0} {i,i-1.cb} {829.N} 123.05648 0.54237 0.83182 ++ {0.0} {i.n} 0.0 -3.4801 1 {} 0 182 {898.H} 8.38475 0.03095 0.10507 ++ {0.0} {i.hn} {} 30.48086 1.34934 1.92762 ++ {0.0} {i.cb} {898.N} 123.00470 0.72754 1.99637 ++ {0.0} {i.n} 0.0 -34.5160 1 {} 0 183 {786.H} 8.42556 0.03494 0.11528 ++ {0.0} {i.hn} {786.CB} 29.90742 1.09099 1.55856 ++ {0.0} {i.cb} {786.N} 122.18420 0.51045 0.98800 ++ {0.0} {i.n} 0.0 -25.1851 1 {} 0 184 {814.H} 8.20491 0.03480 0.06143 ++ {0.0} {i.hn} {} 28.21716 1.51477 2.12383 ++ {0.0} {i.cb} {814.N} 122.55763 0.47795 0.76694 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 185 {797.H} 6.85786 0.03666 0.07788 ++ {0.0} {i.hn} {797.CB} 20.79844 1.16904 1.92410 ++ {0.0} {i.cb} {797.N} 121.53418 0.51302 0.94567 ++ {0.0} {i.n} 0.0 -10.3595 1 {} 0 186 {902.H} 8.15838 0.03044 0.06787 ++ {0.0} {i.hn} {} 46.70767 0.39838 0.51946 ++ {0.0} {i,i-1.cb} {902.N} 119.99734 0.47568 0.77584 ++ {0.0} {i.n} 0.0 -4.3980 1 {} 0 187 {785.H} 8.23709 0.02576 0.05999 ++ {0.0} {i.hn} {} 46.63260 0.28722 0.37706 ++ {0.0} {i,i-1.cb} {785.N} 120.00451 0.55992 0.95352 ++ {0.0} {i.n} 0.0 -5.4633 1 {} 0 188 {900.H} 8.11485 0.03982 0.05689 ++ {0.0} {i.hn} {} 46.59691 0.40393 0.51728 ++ {0.0} {i,i-1.cb} {900.N} 120.02318 0.53537 0.80088 ++ {0.0} {i.n} 0.0 -3.2194 1 {} 0 189 {828.H} 8.69667 0.04137 0.08879 ++ {0.0} {i.hn} {828.CB} 41.92068 1.23993 1.97926 ++ {0.0} {i.cb} {828.N} 121.01472 0.48396 0.84041 ++ {0.0} {i.n} 0.0 -6.1594 1 {} 0 190 {886.H} 7.17449 0.04581 0.06621 ++ {0.0} {i.hn} {886.CB} 41.71817 1.25264 1.67782 ++ {0.0} {i.cb} {886.N} 120.03577 0.46717 0.65812 ++ {0.0} {i.n} 0.0 -2.7446 1 {} 0 191 {845.H} 6.68341 0.04390 0.09021 ++ {0.0} {i.hn} {845.CB} 43.04192 1.23633 1.76619 ++ {0.0} {i.cb} {845.N} 120.01376 0.50310 0.89812 ++ {0.0} {i.n} 0.0 -7.5537 1 {} 0 192 {798.H} 8.88303 0.04075 0.05370 ++ {0.0} {i.hn} {798.CB} 40.24663 1.28619 1.53483 ++ {0.0} {i.cb} {798.N} 120.64439 0.48052 0.63734 ++ {0.0} {i.n} 0.0 -2.4090 1 {} 0 193 {822.H} 8.40449 0.03638 0.04933 ++ {0.0} {i.hn} {821.CB} 39.51169 1.12677 1.39784 ++ {0.0} {i-1.cb} {822.N} 119.57300 0.43374 0.60142 ++ {0.0} {i.n} 0.0 -2.6456 1 {} 0 194 {900.H} 8.11482 0.04484 0.11357 ++ {0.0} {i.hn} {900.CB} 39.61492 1.08609 1.55156 ++ {0.0} {i,i-1.cb} {900.N} 120.02469 0.50712 0.98966 ++ {0.0} {i.n} 0.0 -33.4848 1 {} 0 195 {890.H} 8.29688 0.04098 0.08796 ++ {0.0} {i.hn} {890.CB} 41.22710 1.27667 1.85705 ++ {0.0} {i.cb} {890.N} 119.46455 0.45703 0.76798 ++ {0.0} {i.n} 0.0 -5.0774 1 {} 0 196 {893.H} 7.80688 0.04679 0.04590 ++ {0.0} {i.hn} {892.cb} 38.87894 1.03873 1.01004 ++ {0.0} {i-1.cb} {893.N} 120.01035 0.52044 0.50128 ++ {0.0} {i.n} 0.0 -1.5652 1 {} 0 197 {845.H} 6.68217 0.03466 0.04040 ++ {0.0} {i.hn} {844.cb} 41.15827 1.28412 1.46970 ++ {0.0} {i-1.cb} {845.N} 120.00121 0.46116 0.55971 ++ {0.0} {i.n} 0.0 -2.0638 1 {} 0 198 {824.H} 8.70297 0.02907 0.02942 ++ {0.0} {i.hn} {} 32.79343 1.14396 1.15662 ++ {0.0} {i-1.cb} {824.N} 120.03050 0.47640 0.48232 ++ {0.0} {i.n} 0.0 -1.6432 1 {} 0 199 {785.H} 8.23701 0.02557 0.08423 ++ {0.0} {i.hn} {785.CB} 33.25025 1.10679 1.58112 ++ {0.0} {i,i-1.cb} {785.N} 120.02280 0.52793 1.84349 ++ {0.0} {i.n} 0.0 -50.1710 1 {} 0 200 {824.H} 8.70231 0.03590 0.06529 ++ {0.0} {i.hn} {824.CB} 30.80237 1.27406 1.75911 ++ {0.0} {i.cb} {824.N} 120.01299 0.59411 0.90129 ++ {0.0} {i.n} 0.0 -3.3601 1 {} 0 201 {804.H} 8.99016 0.05989 0.07096 ++ {0.0} {i.hn} {804.CB} 29.74470 1.17855 1.47436 ++ {0.0} {i.cb} {804.N} 119.60699 0.60357 0.76692 ++ {0.0} {i.n} 0.0 -2.2250 1 {} 0 202 {811.H} 8.65092 0.04629 0.07859 ++ {0.0} {i.hn} {811.CB} 31.08545 1.25814 1.84308 ++ {0.0} {i.cb} {811.N} 119.50023 0.54876 0.91533 ++ {0.0} {i.n} 0.0 -4.8878 1 {} 0 203 {822.H} 8.40294 0.03786 0.07541 ++ {0.0} {i.hn} {822.CB} 28.83322 1.21633 1.94139 ++ {0.0} {i.cb} {822.N} 119.53124 0.50878 0.88975 ++ {0.0} {i.n} 0.0 -6.4598 1 {} 0 204 {826.H} 7.98315 0.04209 0.07055 ++ {0.0} {i.hn} {826.CB} 30.23637 1.20805 1.80345 ++ {0.0} {i.cb} {826.N} 120.02551 0.49662 0.83824 ++ {0.0} {i.n} 0.0 -5.1994 1 {} 0 205 {836.H} 7.75208 0.04663 0.10330 ++ {0.0} {i.hn} {836.CB} 31.67581 1.27687 1.82410 ++ {0.0} {i.cb} {836.N} 120.95638 0.49696 0.92166 ++ {0.0} {i.n} 0.0 -11.1625 1 {} 0 206 {895.H} 7.69071 0.03479 0.06812 ++ {0.0} {i.hn} {895.CB} 29.81325 1.18989 1.84061 ++ {0.0} {i.cb} {895.N} 120.99374 0.50634 0.86206 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 207 {885.H} 7.59945 0.04274 0.06725 ++ {0.0} {i.hn} {885.CB} 30.02822 1.31243 1.70876 ++ {0.0} {i,i-1.cb} {885.N} 119.96120 0.45355 0.66692 ++ {0.0} {i.n} 0.0 -3.0644 1 {} 0 208 {810.H} 7.60643 0.04685 0.04913 ++ {0.0} {i.hn} {} 30.85974 2.07111 2.13210 ++ {0.0} {i,i-1.cb} {810.N} 119.46156 0.93496 0.97658 ++ {0.0} {i.n} 0.0 -1.6984 1 {} 0 209 {803.H} 8.83229 0.05426 0.07903 ++ {0.0} {i.hn} {803.CB} 22.09320 1.17707 1.66422 ++ {0.0} {i.cb} {803.N} 120.90551 0.50776 0.78434 ++ {0.0} {i.n} 0.0 -3.5643 1 {} 0 210 {804.H} 8.98453 0.03463 0.04463 ++ {0.0} {i.hn} {803.CB} 22.13485 1.02703 1.30172 ++ {0.0} {i-1.cb} {804.N} 119.59006 0.50638 0.68272 ++ {0.0} {i.n} 0.0 -2.4899 1 {} 0 211 {885.H} 7.59024 0.03716 0.06356 ++ {0.0} {i.hn} {} 28.67178 1.20854 1.71612 ++ {0.0} {i,i-1.cb} {885.N} 120.02557 0.47741 0.81126 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 212 {849.H} 8.83818 0.03725 0.10844 ++ {0.0} {i.hn} {849.CB} 39.42534 1.10243 1.99144 ++ {0.0} {i,i-1.cb} {849.N} 117.95647 0.50263 0.92798 ++ {0.0} {i.n} 0.0 -10.5557 1 {} 0 213 {791.H} 8.34634 0.04032 0.07920 ++ {0.0} {i.hn} {791.cb} 38.08013 1.27515 2.02842 ++ {0.0} {i.cb} {791.N} 118.00098 0.49296 0.88152 ++ {0.0} {i.n} 0.0 -7.6623 1 {} 0 214 {892.H} 7.68381 0.03896 0.05242 ++ {0.0} {i.hn} {891.CB} 41.15431 1.23749 1.46671 ++ {0.0} {i-1.cb} {892.N} 117.99886 0.47412 0.61932 ++ {0.0} {i.n} 0.0 -2.3392 1 {} 0 215 {892.H} 7.68464 0.04600 0.08146 ++ {0.0} {i.hn} {892.cb} 38.91541 1.10014 1.78004 ++ {0.0} {i.cb} {892.N} 118.01183 0.49716 0.84453 ++ {0.0} {i.n} 0.0 -5.3863 1 {} 0 216 {873.H} 7.88034 0.04479 0.07679 ++ {0.0} {i.hn} {873.cb} 37.63311 1.11863 1.66269 ++ {0.0} {i.cb} {873.N} 117.43945 0.49922 0.78108 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 217 {825.H} 8.29964 0.04840 0.08068 ++ {0.0} {i.hn} {825.CB} 32.76023 1.17807 1.70350 ++ {0.0} {i.cb} {825.N} 118.00661 0.49636 0.75044 ++ {0.0} {i.n} 0.0 -3.3247 1 {} 0 218 {867.H} 8.14838 0.03831 0.05983 ++ {0.0} {i.hn} {867.cb} 34.10799 1.10597 1.51251 ++ {0.0} {i.cb} {867.N} 117.68501 0.46440 0.64472 ++ {0.0} {i.n} 0.0 -2.6529 1 {} 0 219 {817.H} 7.82089 0.04290 0.08003 ++ {0.0} {i.hn} {817.CB} 32.75640 1.11249 1.88634 ++ {0.0} {i.cb} {817.N} 117.54508 0.50553 0.87315 ++ {0.0} {i.n} 0.0 -5.9487 1 {} 0 220 {869.H} 8.89878 0.04716 0.06414 ++ {0.0} {i.hn} {869.CB} 29.32906 1.29111 1.55941 ++ {0.0} {i.cb} {869.N} 118.53402 0.49754 0.68317 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 221 {862.H} 8.95382 0.03351 0.04031 ++ {0.0} {i.hn} {} 29.30607 0.95680 1.11145 ++ {0.0} {i.cb} {862.N} 117.52202 0.47222 0.58488 ++ {0.0} {i.n} 0.0 -2.1313 1 {} 0 222 {887.H} 8.40724 0.03531 0.06336 ++ {0.0} {i.hn} {887.CB} 32.22331 1.13586 1.57467 ++ {0.0} {i.cb} {887.N} 119.02097 0.46130 0.72545 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 223 {816.H} 8.03553 0.04047 0.05490 ++ {0.0} {i.hn} {816.CB} 31.47742 1.23571 1.55613 ++ {0.0} {i.cb} {816.N} 117.92801 0.46353 0.62789 ++ {0.0} {i.n} 0.0 -2.5144 1 {} 0 224 {825.H} 8.29741 0.04344 0.04362 ++ {0.0} {i.hn} {824.CB} 30.73275 1.02024 1.02523 ++ {0.0} {i-1.cb} {825.N} 118.01945 0.46860 0.47092 ++ {0.0} {i.n} 0.0 -1.6308 1 {} 0 225 {813.H} 8.09577 0.04245 0.06853 ++ {0.0} {i.hn} {813.cb} 29.06828 1.17392 1.75257 ++ {0.0} {i.cb} {813.N} 117.47733 0.47468 0.75199 ++ {0.0} {i.n} 0.0 -3.9028 1 {} 0 226 {896.H} 7.77406 0.04947 0.10083 ++ {0.0} {i.hn} {896.cb} 29.70873 1.30279 1.86113 ++ {0.0} {i.cb} {896.N} 119.06293 0.49278 0.89449 ++ {0.0} {i.n} 0.0 -8.7819 1 {} 0 227 {818.H} 7.82630 0.03552 0.07476 ++ {0.0} {i.hn} {} 30.77802 1.12999 1.82911 ++ {0.0} {i,i-1.cb} {818.N} 118.39563 0.51311 0.85332 ++ {0.0} {i.n} 0.0 -4.8157 1 {} 0 228 {889.H} 7.89103 0.04669 0.07899 ++ {0.0} {i.hn} {889.CB} 31.95649 1.28039 1.82913 ++ {0.0} {i,i-1.cb} {889.N} 117.98250 0.50262 0.77978 ++ {0.0} {i.n} 0.0 -3.6177 1 {} 0 229 {795.H} 7.90005 0.04307 0.06529 ++ {0.0} {i.hn} {795.CB} 30.57124 1.39946 1.99923 ++ {0.0} {i.cb} {795.N} 118.04070 0.51588 0.83076 ++ {0.0} {i.n} 0.0 -4.1651 1 {} 0 230 {801.H} 9.17097 0.04015 0.03993 ++ {0.0} {i.hn} {801.cb} 27.53260 1.14962 1.14395 ++ {0.0} {i.cb} {801.N} 119.01418 0.49324 0.49039 ++ {0.0} {i.n} 0.0 -1.6135 1 {} 0 231 {889.H} 7.88932 0.04134 0.08449 ++ {0.0} {i.hn} {} 29.33442 1.01151 1.85017 ++ {0.0} {i,i-1.cb} {889.N} 117.99255 0.47486 0.84864 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 232 {821.H} 8.80474 0.03106 0.03799 ++ {0.0} {i.hn} {820.cb} 41.97443 1.03652 1.18767 ++ {0.0} {i-1.cb} {821.N} 116.15827 0.43373 0.52398 ++ {0.0} {i.n} 0.0 -2.0492 1 {} 0 233 {820.H} 7.44279 0.03655 0.08285 ++ {0.0} {i.hn} {820.CB} 41.95281 1.14600 1.88614 ++ {0.0} {i,i-1.cb} {820.N} 115.55410 0.50706 0.86647 ++ {0.0} {i.n} 0.0 -5.5732 1 {} 0 234 {821.H} 8.80798 0.03900 0.04694 ++ {0.0} {i.hn} {821.cb} 39.54129 1.22792 1.39317 ++ {0.0} {i.cb} {821.N} 116.15827 0.47200 0.56121 ++ {0.0} {i.n} 0.0 -2.0010 1 {} 0 235 {884.H} 8.38025 0.03841 0.04119 ++ {0.0} {i.hn} {883.cb} 37.54258 1.00701 1.07838 ++ {0.0} {i-1.cb} {884.N} 115.52582 0.46487 0.51415 ++ {0.0} {i.n} 0.0 -1.8153 1 {} 0 236 {872.H} 7.30463 0.03341 0.06031 ++ {0.0} {i.hn} {872.cb} 41.11392 1.11945 1.73866 ++ {0.0} {i.cb} {872.N} 115.52906 0.50124 0.83721 ++ {0.0} {i.n} 0.0 -4.9217 1 {} 0 237 {881.H} 9.14360 0.04361 0.06567 ++ {0.0} {i.hn} {881.CB} 34.04149 1.22146 1.56384 ++ {0.0} {i.cb} {881.N} 116.00412 0.53876 0.75491 ++ {0.0} {i.n} 0.0 -2.7101 1 {} 0 238 {868.H} 8.59899 0.03506 0.03787 ++ {0.0} {i.hn} {867.cb} 34.10922 1.13951 1.22797 ++ {0.0} {i-1.cb} {868.N} 115.47487 0.49070 0.54047 ++ {0.0} {i.n} 0.0 -1.8060 1 {} 0 239 {809.H} 6.41721 0.03668 0.05410 ++ {0.0} {i.hn} {} 34.28725 1.29301 1.66328 ++ {0.0} {i.cb} {809.N} 116.51820 0.47426 0.68169 ++ {0.0} {i.n} 0.0 -2.8843 1 {} 0 240 {884.H} 8.38156 0.03720 0.06577 ++ {0.0} {i.hn} {884.CB} 28.51843 1.25920 1.85599 ++ {0.0} {i.cb} {884.N} 115.51286 0.47883 0.80484 ++ {0.0} {i.n} 0.0 -5.0848 1 {} 0 241 {796.H} 7.16594 0.03857 0.06076 ++ {0.0} {i.hn} {796.cb} 30.64734 1.28184 1.79435 ++ {0.0} {i.cb} {796.N} 115.34218 0.51118 0.79200 ++ {0.0} {i.n} 0.0 -3.6011 1 {} 0 242 {819.H} 7.24935 0.05513 0.09904 ++ {0.0} {i.hn} {819.CB} 38.43924 1.19073 2.02488 ++ {0.0} {i,i-1.cb} {819.N} 113.48183 0.50373 0.89475 ++ {0.0} {i.n} 0.0 -7.2525 1 {} 0 243 {844.H} 7.14762 0.05326 0.08500 ++ {0.0} {i.hn} {844.cb} 41.19514 1.19858 1.91801 ++ {0.0} {i.cb} {844.N} 114.61699 0.49397 0.84320 ++ {0.0} {i.n} 0.0 -5.5387 1 {} 0 244 {874.H} 7.09061 0.03719 0.04277 ++ {0.0} {i.hn} {873.cb} 37.64111 1.14089 1.28905 ++ {0.0} {i-1.cb} {874.N} 114.46666 0.47627 0.55385 ++ {0.0} {i.n} 0.0 -1.9386 1 {} 0 245 {831.H} 8.00973 0.04205 0.04457 ++ {0.0} {i.hn} {831.cb} 33.24496 1.14202 2.24189 ++ {0.0} {i.cb} {831.N} 114.84318 0.49768 0.53730 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 246 {874.H} 7.09399 0.04820 0.07916 ++ {0.0} {i.hn} {874.CB} 36.02589 1.19636 1.76164 ++ {0.0} {i.cb} {874.N} 114.47483 0.46693 0.77311 ++ {0.0} {i.n} 0.0 -4.7137 1 {} 0 247 {897.H} 7.78637 0.04344 0.06873 ++ {0.0} {i.hn} {896.cb} 29.74214 1.09933 1.73124 ++ {0.0} {i-1.cb} {897.N} 114.00326 0.51898 0.86797 ++ {0.0} {i.n} 0.0 -4.9543 1 {} 0 248 {794.H} 7.43190 0.04680 0.06757 ++ {0.0} {i.hn} {794.CB} 29.05252 1.25740 1.63951 ++ {0.0} {i.cb} {794.N} 113.49694 0.46995 0.57792 ++ {0.0} {i.n} 0.0 -2.1069 1 {} 0 249 {802.H} 7.45006 0.03212 0.04391 ++ {0.0} {i.hn} {801.cb} 27.54837 1.15176 1.58862 ++ {0.0} {i-1.cb} {802.N} 114.54047 0.48664 0.69099 ++ {0.0} {i.n} 0.0 -2.7975 1 {} 0 250 {808.H} 7.66060 0.04326 0.04779 ++ {0.0} {i.hn} {807.cb} 30.93433 1.17297 1.23689 ++ {0.0} {i-1.cb} {808.N} 111.50590 0.48195 0.52678 ++ {0.0} {i.n} 0.0 -1.7892 1 {} 0 251 {808.H} 7.65906 0.03664 0.06561 ++ {0.0} {i.hn} {808.CB} 26.29152 1.22081 1.66816 ++ {0.0} {i.cb} {808.N} 111.46936 0.46002 0.72982 ++ {0.0} {i.n} 0.0 -3.9246 1 {} 0 252 {784.H} 8.61656 0.02976 0.04449 ++ {0.0} {i.hn} {} 46.68480 0.34519 0.41220 ++ {0.0} {i.cb} {784.N} 111.00258 0.49317 0.77688 ++ {0.0} {i.n} 0.0 -3.8209 1 {} 0 253 {901.H} 8.45168 0.03178 0.07489 ++ {0.0} {i.hn} {} 39.58800 1.03149 1.82560 ++ {0.0} {i.cb} {901.N} 111.01504 0.50825 0.93495 ++ {0.0} {i.n} 0.0 -10.1147 1 {} 0 254 {894.H} 7.73891 0.04144 0.06504 ++ {0.0} {i.hn} {894.CB} 38.16895 1.24505 1.73322 ++ {0.0} {i.cb} {894.N} 109.92635 0.40893 0.62647 ++ {0.0} {i.n} 0.0 -3.4671 1 {} 0 255 {899.H} 8.38118 0.03612 0.06815 ++ {0.0} {i.hn} {} 30.36562 1.22071 1.88348 ++ {0.0} {i.cb} {899.N} 109.37343 0.49275 0.84456 ++ {0.0} {i.n} 0.0 -5.6741 1 {} 0 256 {850.H} 7.49639 0.03287 0.05264 ++ {0.0} {i.hn} {} 39.40154 1.18017 1.65234 ++ {0.0} {i.cb} {850.N} 107.95987 0.44420 0.68944 ++ {0.0} {i.n} 0.0 -3.6231 1 {} 0 257 {844.H} 7.14754 0.03163 0.02297 ++ {0.0} {i.hn} {843.cb} 18.16959 0.53948 0.77069 ++ {0.0} {i-1.cb} {844.N} 114.56538 0.55528 0.39711 ++ {0.0} {i.n} 0.0 -1.2630 1 {} 0 258 {894.H} 7.74704 0.03931 0.03218 ++ {0.0} {i.hn} {893.cb} 18.26864 1.05640 0.92984 ++ {0.0} {i-1.cb} {894.N} 109.96951 0.47759 0.39266 ++ {0.0} {i.n} 0.0 -1.3778 1 {} 0 259 {898.H} 8.38736 0.03781 0.06677 ++ {0.0} {i.hn} {897.cb} 69.84441 1.08923 1.73102 ++ {0.0} {i-1.cb} {898.N} 123.11435 0.49253 0.78175 ++ {0.0} {i.n} 0.0 -3.9314 1 {} 0 260 {855.H} 8.48645 0.03898 0.06604 ++ {0.0} {i.hn} {855.CB} 67.60412 0.98945 1.46353 ++ {0.0} {i.cb} {855.N} 121.54137 0.48933 0.79706 ++ {0.0} {i.n} 0.0 -4.3725 1 {} 0 261 {883.H} 7.75607 0.03496 0.04169 ++ {0.0} {i.hn} {882.CB} 66.00507 1.06308 1.24356 ++ {0.0} {i-1.cb} {883.N} 122.00475 0.46247 0.56483 ++ {0.0} {i.n} 0.0 -2.0840 1 {} 0 262 {856.H} 8.26308 0.04078 0.04858 ++ {0.0} {i.hn} {855.CB} 67.63644 1.05489 1.20515 ++ {0.0} {i-1.cb} {856.N} 119.48732 0.44061 0.52620 ++ {0.0} {i.n} 0.0 -2.0140 1 {} 0 263 {836.H} 7.75314 0.03764 0.04477 ++ {0.0} {i.hn} {835.cb} 64.10976 1.09319 1.26978 ++ {0.0} {i-1.cb} {836.N} 120.84283 0.44094 0.55568 ++ {0.0} {i.n} 0.0 -2.1936 1 {} 0 264 {806.H} 7.75362 0.04254 0.09224 ++ {0.0} {i.hn} {806.cb} 63.66077 1.04101 1.86092 ++ {0.0} {i.cb} {806.N} 120.04708 0.48305 0.87446 ++ {0.0} {i.n} 0.0 -8.5533 1 {} 0 265 {869.H} 8.89976 0.04388 0.06272 ++ {0.0} {i.hn} {868.cb} 67.69921 1.04905 1.26092 ++ {0.0} {i-1.cb} {869.N} 118.52813 0.51552 0.65632 ++ {0.0} {i.n} 0.0 -2.2326 1 {} 0 266 {849.H} 8.84036 0.04004 0.03949 ++ {0.0} {i.hn} {} 63.04537 1.04845 1.03815 ++ {0.0} {i,i-1.cb} {849.N} 117.96214 0.44768 0.44024 ++ {0.0} {i.n} 0.0 -1.5963 1 {} 0 267 {835.H} 8.16822 0.04009 0.05431 ++ {0.0} {i.hn} {834.CB} 69.90063 1.04393 1.29953 ++ {0.0} {i-1.cb} {835.N} 116.57825 0.52417 0.71036 ++ {0.0} {i.n} 0.0 -2.5168 1 {} 0 268 {868.H} 8.59452 0.04611 0.08165 ++ {0.0} {i.hn} {868.CB} 67.69697 1.24877 1.95328 ++ {0.0} {i.cb} {868.N} 115.45057 0.50573 0.88594 ++ {0.0} {i.n} 0.0 -6.5385 1 {} 0 269 {848.H} 8.58028 0.03483 0.06725 ++ {0.0} {i.hn} {} 63.05771 1.14110 1.56710 ++ {0.0} {i.cb} {848.N} 116.02843 0.51160 0.84943 ++ {0.0} {i.n} 0.0 -4.7777 1 {} 0 270 {835.H} 8.17265 0.04952 0.08335 ++ {0.0} {i.hn} {835.CB} 64.07161 1.11047 1.90651 ++ {0.0} {i.cb} {835.N} 116.60982 0.49951 0.85745 ++ {0.0} {i.n} 0.0 -5.7260 1 {} 0 271 {834.H} 8.06141 0.04238 0.10031 ++ {0.0} {i.hn} {834.CB} 69.88659 1.12481 1.80195 ++ {0.0} {i.cb} {834.N} 114.91665 0.49350 0.86160 ++ {0.0} {i.n} 0.0 -6.3860 1 {} 0 272 {897.H} 7.78744 0.04182 0.09624 ++ {0.0} {i.hn} {897.CB} 69.79726 1.19573 1.70819 ++ {0.0} {i.cb} {897.N} 114.00762 0.50684 0.96185 ++ {0.0} {i.n} 0.0 -15.8701 1 {} 0 273 {784.H} 8.61429 0.04871 0.08858 ++ {0.0} {i.hn} {} 63.96257 1.28979 1.84256 ++ {0.0} {i-1.cb} {784.N} 111.00684 0.49733 0.93821 ++ {0.0} {i.n} 0.0 -14.2980 1 {} 0 274 {832.H} 8.38486 0.04113 0.05061 ++ {0.0} {i.hn} {} 71.98310 1.16297 1.33630 ++ {0.0} {i.cb} {832.N} 103.01215 0.49936 0.60870 ++ {0.0} {i.n} 0.0 -2.0777 1 {} 0 275 {805.H} 6.86262 0.05902 0.09112 ++ {0.0} {i.hn} {805.cb} 68.72985 1.12901 1.75356 ++ {0.0} {i,i-1.cb} {805.N} 99.78977 0.48675 0.80541 ++ {0.0} {i.n} 0.0 -4.6991 1 {} 0 276 {875.H} 9.12034 0.04202 0.06003 ++ {0.0} {i.hn} {} 54.08223 1.02188 0.89319 ++ {0.0} {i.cb} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 -1.1113 1 {} 0 277 {875.H} 9.12012 0.04227 0.03901 ++ {0.0} {i.hn} {874.CB} 35.89647 0.76505 1.09293 ++ {0.0} {i-1.cb} {875.N} 129.54225 0.67569 0.60620 ++ {0.0} {i.n} 0.0 -1.1772 1 {} 0 278 {875.H} 9.12796 0.04202 0.06003 ++ {0.0} {i.hn} {} 44.32066 1.02188 0.89319 ++ {0.0} {i,i-1.ca} {875.N} 129.49562 0.44418 0.36946 ++ {0.0} {i.n} 0.0 1.1113 1 {} 0 279 {789.H} 9.21142 0.04070 0.05011 ++ {0.0} {i.hn} {788.CB} 38.83750 1.15236 1.37467 ++ {0.0} {i-1.cb} {789.N} 128.97638 0.39525 0.50351 ++ {0.0} {i.n} 0.0 -1.7879 1 {} 0 280 {857.H} 9.43334 0.04393 0.05785 ++ {0.0} {i.hn} {} 60.12514 1.06608 1.20598 ++ {0.0} {i-1.ca} {857.N} 128.54735 0.48543 0.57257 ++ {0.0} {i.n} 0.0 1.5823 1 {} 0 281 {857.H} 9.42666 0.04105 0.03638 ++ {0.0} {i.hn} {} 41.34282 1.31709 1.20989 ++ {0.0} {i,i-1.cb} {857.N} 128.56995 0.42761 0.35360 ++ {0.0} {i.n} 0.0 -1.1067 1 {} 0 282 {903.H} 8.12414 0.03353 0.05158 ++ {0.0} {i.hn} {902.cb} 29.77113 1.12519 1.48436 ++ {0.0} {i-1.cb} {903.N} 127.42004 0.50937 0.83407 ++ {0.0} {i.n} 0.0 -4.4763 1 {} 0 283 {858.H} 7.20704 0.05212 0.06640 ++ {0.0} {i.hn} {858.CA} 57.22081 1.20666 1.49790 ++ {0.0} {i.ca} {858.N} 126.96427 0.50905 0.68372 ++ {0.0} {i.n} 0.0 1.9764 1 {} 0 284 {858.H} 7.20861 0.03830 0.03277 ++ {0.0} {i.hn} {857.CA} 53.26741 0.52046 0.74351 ++ {0.0} {i-1.ca} {858.N} 126.94173 0.59913 0.47476 ++ {0.0} {i.n} 0.0 1.0751 1 {} 0 285 {858.H} 7.21793 0.02801 0.02649 ++ {0.0} {i.hn} {857.cb} 33.87888 0.78381 1.11972 ++ {0.0} {i-1.cb} {858.N} 127.04549 0.73714 0.70260 ++ {0.0} {i.n} 0.0 -0.7937 1 {} 0 286 {858.H} 7.20206 0.03624 0.04515 ++ {0.0} {i.hn} {858.CB} 31.56599 1.19993 1.36900 ++ {0.0} {i.cb} {858.N} 126.96017 0.49676 0.60655 ++ {0.0} {i.n} 0.0 -1.0666 1 {} 0 287 {853.H} 8.52412 0.04078 0.04191 ++ {0.0} {i.hn} {852.cb} 29.98083 1.07153 1.09299 ++ {0.0} {i-1.cb} {853.N} 126.99317 0.47248 0.48663 ++ {0.0} {i.n} 0.0 -1.6729 1 {} 0 288 {877.H} 9.01271 0.04115 0.04821 ++ {0.0} {i.hn} {877.ca} 50.51853 1.10796 1.27034 ++ {0.0} {i.ca} {877.N} 127.08710 0.45810 0.54668 ++ {0.0} {i.n} 0.0 1.6095 1 {} 0 289 {877.H} 9.01238 0.04345 0.05726 ++ {0.0} {i.hn} {} 46.29071 1.18705 1.40435 ++ {0.0} {i,i-1.cb} {877.N} 127.09150 0.44573 0.57587 ++ {0.0} {i.n} 0.0 -1.8336 1 {} 0 290 {877.H} 9.01701 0.04827 0.05362 ++ {0.0} {i.hn} {} 40.24058 1.18933 1.28844 ++ {0.0} {i,i-1.cb} {877.N} 127.04192 0.54834 0.61957 ++ {0.0} {i.n} 0.0 -1.4921 1 {} 0 291 {807.H} 9.09894 0.03132 0.02886 ++ {0.0} {i.hn} {806.cb} 63.60851 1.10082 0.98932 ++ {0.0} {i-1.cb} {807.N} 126.40780 0.37950 0.32990 ++ {0.0} {i.n} 0.0 -0.9185 1 {} 0 292 {859.H} 6.54322 0.04206 0.05466 ++ {0.0} {i.hn} {859.ca} 60.17694 1.02689 1.30091 ++ {0.0} {i.ca} {859.N} 125.49995 0.50207 0.65813 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 293 {859.H} 6.54597 0.05996 0.05247 ++ {0.0} {i.hn} {859.CB} 36.13359 1.36621 1.28870 ++ {0.0} {i.cb} {859.N} 125.37670 0.51454 0.45366 ++ {0.0} {i.n} 0.0 -0.7430 1 {} 0 294 {837.H} 8.28984 0.05095 0.09712 ++ {0.0} {i.hn} {836.cb} 31.70002 1.32203 1.88861 ++ {0.0} {i-1.cb} {837.N} 125.49905 0.48748 0.87737 ++ {0.0} {i.n} 0.0 -4.1500 1 {} 0 295 {788.H} 8.39500 0.04375 0.09003 ++ {0.0} {i.hn} {} 30.83561 1.32840 1.89772 ++ {0.0} {i,i-1.cb} {788.N} 124.21437 0.50897 0.90532 ++ {0.0} {i.n} 0.0 -4.6940 1 {} 0 296 {880.H} 8.30087 0.03369 0.03146 ++ {0.0} {i.hn} {} 28.00641 0.92701 0.85656 ++ {0.0} {i,i-1.cb} {880.N} 124.01469 0.60101 0.53806 ++ {0.0} {i.n} 0.0 -0.7521 1 {} 0 297 {788.H} 8.40181 0.04084 0.08652 ++ {0.0} {i.hn} {788.ca} 61.84110 1.07201 1.75124 ++ {0.0} {i.ca} {788.N} 124.14956 1.36800 1.91957 ++ {0.0} {i.n} 0.0 5.1191 1 {} 0 298 {846.H} 9.04070 0.04422 0.05890 ++ {0.0} {i.hn} {} 42.88728 1.20096 1.43248 ++ {0.0} {i-1.cb} {846.N} 123.57536 0.44375 0.57155 ++ {0.0} {i.n} 0.0 -1.4587 1 {} 0 299 {843.H} 9.35671 0.03073 0.03455 ++ {0.0} {i.hn} {} 39.38139 1.47723 1.58588 ++ {0.0} {i,i-1.cb} {843.N} 123.58250 0.45801 0.50693 ++ {0.0} {i.n} 0.0 -1.1628 1 {} 0 300 {815.H} 8.74096 0.04340 0.05899 ++ {0.0} {i.hn} {815.CB} 38.18208 1.05316 1.33307 ++ {0.0} {i.cb} {815.N} 122.85689 0.45755 0.62273 ++ {0.0} {i.n} 0.0 -1.6254 1 {} 0 301 {800.H} 9.12371 0.04153 0.05137 ++ {0.0} {i.hn} {799.CB} 41.79765 1.18520 1.43443 ++ {0.0} {i-1.cb} {800.N} 122.91823 0.46335 0.57902 ++ {0.0} {i.n} 0.0 -1.3841 1 {} 0 302 {854.H} 9.40323 0.04916 0.06341 ++ {0.0} {i.hn} {854.CB} 40.38165 1.16991 1.51930 ++ {0.0} {i.cb} {854.N} 123.01627 0.55233 0.78416 ++ {0.0} {i.n} 0.0 -1.7899 1 {} 0 303 {854.H} 9.40513 0.03721 0.03796 ++ {0.0} {i.hn} {853.CB} 33.28836 1.16524 1.18362 ++ {0.0} {i-1.cb} {854.N} 122.98709 0.48176 0.49217 ++ {0.0} {i.n} 0.0 -1.0615 1 {} 0 304 {814.H} 8.20491 0.03480 0.07189 ++ {0.0} {i.hn} {813.cb} 29.04049 1.48705 2.12436 ++ {0.0} {i-1.cb} {814.N} 122.55763 0.47795 0.83497 ++ {0.0} {i.n} 0.0 -4.1046 1 {} 0 305 {812.H} 8.46809 0.03776 0.06752 ++ {0.0} {i.hn} {} 30.62951 1.18906 1.83440 ++ {0.0} {i,i-1.cb} {812.N} 122.49051 0.45992 0.75212 ++ {0.0} {i.n} 0.0 -2.8481 1 {} 0 306 {830.H} 8.83484 0.03705 0.04097 ++ {0.0} {i.hn} {829.cb} 28.33891 1.11437 1.22883 ++ {0.0} {i-1.cb} {830.N} 122.56155 0.59530 0.67949 ++ {0.0} {i.n} 0.0 -1.2097 1 {} 0 307 {814.H} 8.20565 0.05136 0.10929 ++ {0.0} {i.hn} {813.CA} 59.55213 1.14159 1.63084 ++ {0.0} {i-1.ca} {814.N} 122.54428 0.49359 0.93141 ++ {0.0} {i.n} 0.0 9.1909 1 {} 0 308 {792.H} 7.86081 0.03898 0.05006 ++ {0.0} {i.hn} {791.cb} 37.97303 1.07985 1.22801 ++ {0.0} {i-1.cb} {792.N} 122.09809 0.48680 0.60156 ++ {0.0} {i.n} 0.0 -1.3590 1 {} 0 309 {883.H} 7.75451 0.04916 0.09745 ++ {0.0} {i.hn} {882.CA} 56.28336 0.92016 1.68156 ++ {0.0} {i-1.ca} {883.N} 122.01780 0.49108 0.86106 ++ {0.0} {i.n} 0.0 3.3696 1 {} 0 310 {855.H} 8.47659 0.04988 0.06135 ++ {0.0} {i.hn} {854.CB} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {855.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 311 {799.H} 8.33581 0.04988 0.06135 ++ {0.0} {i.hn} {798.cb} 40.29103 1.00522 1.19606 ++ {0.0} {i-1.cb} {799.N} 121.54931 0.43084 0.54780 ++ {0.0} {i.n} 0.0 -1.1405 1 {} 0 312 {797.H} 6.86007 0.03397 0.04979 ++ {0.0} {i.hn} {796.CB} 30.60582 1.11007 1.65065 ++ {0.0} {i-1.cb} {797.N} 121.52690 0.54812 0.84518 ++ {0.0} {i.n} 0.0 -1.8140 1 {} 0 313 {895.H} 7.69265 0.03002 0.03948 ++ {0.0} {i.hn} {894.CA} 63.52632 0.94788 1.24504 ++ {0.0} {i-1.ca} {895.N} 120.96861 0.53145 0.72905 ++ {0.0} {i.n} 0.0 1.3227 1 {} 0 314 {895.H} 7.68904 0.05171 0.06075 ++ {0.0} {i.hn} {894.cb} 38.15225 1.02608 1.21207 ++ {0.0} {i-1.cb} {895.N} 120.94496 0.41235 0.53275 ++ {0.0} {i.n} 0.0 -1.1735 1 {} 0 315 {803.H} 8.83406 0.04347 0.05952 ++ {0.0} {i.hn} {802.ca} 56.43276 1.21004 1.50944 ++ {0.0} {i-1.ca} {803.N} 120.95246 0.55387 0.78747 ++ {0.0} {i.n} 0.0 1.4369 1 {} 0 316 {803.H} 8.83547 0.03789 0.04236 ++ {0.0} {i.hn} {802.cb} 44.89349 1.08647 1.21475 ++ {0.0} {i-1.cb} {803.N} 120.93250 0.39950 0.46060 ++ {0.0} {i.n} 0.0 -0.9809 1 {} 0 317 {798.H} 8.87864 0.04416 0.04981 ++ {0.0} {i.hn} {797.cb} 20.79491 1.15523 1.36282 ++ {0.0} {i-1.cb} {798.N} 120.62533 0.44923 0.55425 ++ {0.0} {i.n} 0.0 -1.0844 1 {} 0 318 {824.H} 8.70157 0.03920 0.09664 ++ {0.0} {i.hn} {823.CA} 59.71181 1.15295 2.14478 ++ {0.0} {i-1.ca} {824.N} 120.01770 0.50300 0.93737 ++ {0.0} {i.n} 0.0 6.0900 1 {} 0 319 {806.H} 7.75029 0.03289 0.04956 ++ {0.0} {i.hn} {805.CB} 68.71564 1.08190 1.50742 ++ {0.0} {i-1.cb} {806.N} 119.99838 0.49543 0.74443 ++ {0.0} {i.n} 0.0 -1.6704 1 {} 0 320 {826.H} 7.97887 0.04870 0.06165 ++ {0.0} {i.hn} {825.CB} 32.74180 1.28158 1.58007 ++ {0.0} {i-1.cb} {826.N} 120.03414 0.51306 0.63969 ++ {0.0} {i.n} 0.0 -1.1031 1 {} 0 321 {810.H} 7.60564 0.04600 0.12419 ++ {0.0} {i.hn} {810.CA} 59.08434 1.40288 2.00412 ++ {0.0} {i.ca} {810.N} 119.48094 1.27690 1.86722 ++ {0.0} {i.n} 0.0 5.8336 1 {} 0 322 {886.H} 7.17335 0.05119 0.10111 ++ {0.0} {i.hn} {} 59.29352 1.41753 2.02504 ++ {0.0} {i.ca} {886.N} 120.05224 0.43969 0.79374 ++ {0.0} {i.n} 0.0 4.2657 1 {} 0 323 {811.H} 8.64996 0.05062 0.10121 ++ {0.0} {i.hn} {810.CA} 59.20890 1.09471 2.00890 ++ {0.0} {i-1.ca} {811.N} 119.49728 0.47337 0.88867 ++ {0.0} {i.n} 0.0 6.7739 1 {} 0 324 {842.H} 9.43897 0.04280 0.06055 ++ {0.0} {i.hn} {842.CB} 39.15652 1.01449 1.37687 ++ {0.0} {i.cb} {842.N} 118.96683 0.44791 0.67824 ++ {0.0} {i.n} 0.0 -1.7104 1 {} 0 325 {801.H} 9.17665 0.07262 0.10131 ++ {0.0} {i.hn} {800.cb} 32.08932 1.20243 1.52364 ++ {0.0} {i-1.cb} {801.N} 118.99055 0.47972 0.65341 ++ {0.0} {i.n} 0.0 -1.3024 1 {} 0 326 {801.H} 9.17783 0.04270 0.06586 ++ {0.0} {i.hn} {800.ca} 55.12198 0.97595 1.32542 ++ {0.0} {i-1.ca} {801.N} 119.01125 0.48075 0.74413 ++ {0.0} {i.n} 0.0 1.8376 1 {} 0 327 {870.H} 9.04375 0.03082 0.06145 ++ {0.0} {i.hn} {870.cb} 68.17746 0.94411 1.35805 ++ {0.0} {i.cb} {870.N} 119.12901 0.46790 0.73615 ++ {0.0} {i.n} 0.0 -1.9472 1 {} 0 328 {870.H} 9.04449 0.05178 0.06106 ++ {0.0} {i.hn} {} 29.12046 1.09313 1.34283 ++ {0.0} {i-1.cb} {870.N} 119.13915 0.43243 0.57927 ++ {0.0} {i.n} 0.0 -1.2581 1 {} 0 329 {810.H} 7.60481 0.02707 0.03593 ++ {0.0} {i.hn} {} 34.21394 1.10114 1.39158 ++ {0.0} {i,i-1.cb} {810.N} 119.33996 0.44268 0.55127 ++ {0.0} {i.n} 0.0 -1.1009 1 {} 0 330 {818.H} 7.82893 0.04716 0.08546 ++ {0.0} {i.hn} {} 32.91205 1.29111 1.81724 ++ {0.0} {i,i-1.cb} {818.N} 118.53402 0.49754 0.83538 ++ {0.0} {i.n} 0.0 -2.5886 1 {} 0 331 {871.H} 8.23015 0.04498 0.05668 ++ {0.0} {i.hn} {870.CB} 68.23943 1.19308 1.43515 ++ {0.0} {i-1.cb} {871.N} 117.99319 0.63664 0.83761 ++ {0.0} {i.n} 0.0 -1.2141 1 {} 0 332 {816.H} 8.03073 0.06395 0.07772 ++ {0.0} {i.hn} {815.cb} 38.18540 1.49569 1.70607 ++ {0.0} {i-1.cb} {816.N} 117.88155 0.42939 0.57158 ++ {0.0} {i.n} 0.0 -1.2422 1 {} 0 333 {862.H} 8.95701 0.04037 0.04147 ++ {0.0} {i.hn} {861.CB} 36.13528 1.10652 1.13355 ++ {0.0} {i-1.cb} {862.N} 117.57442 0.49098 0.50993 ++ {0.0} {i.n} 0.0 -0.8642 1 {} 0 334 {873.H} 7.88095 0.04622 0.05992 ++ {0.0} {i.hn} {872.CB} 41.03400 1.00999 1.25893 ++ {0.0} {i-1.cb} {873.N} 117.45310 0.44453 0.61753 ++ {0.0} {i.n} 0.0 -1.3603 1 {} 0 335 {813.H} 8.09455 0.03880 0.03908 ++ {0.0} {i.hn} {812.CB} 38.41293 1.08967 1.09720 ++ {0.0} {i-1.cb} {813.N} 117.49020 0.53927 0.54548 ++ {0.0} {i.n} 0.0 -1.0507 1 {} 0 336 {888.H} 7.63968 0.04220 0.08676 ++ {0.0} {i.hn} {888.CB} 29.74533 1.13521 1.62173 ++ {0.0} {i.cb} {888.N} 116.99272 0.50932 0.92590 ++ {0.0} {i.n} 0.0 -5.7035 1 {} 0 337 {888.H} 7.64102 0.03714 0.05445 ++ {0.0} {i.hn} {887.CB} 32.29635 1.16184 1.55092 ++ {0.0} {i-1.cb} {888.N} 116.98180 0.42688 0.63015 ++ {0.0} {i.n} 0.0 -1.9828 1 {} 0 338 {809.H} 6.41603 0.03899 0.03222 ++ {0.0} {i.hn} {} 26.12566 0.75921 1.08459 ++ {0.0} {i-1.cb} {809.N} 116.49183 0.51338 0.41340 ++ {0.0} {i.n} 0.0 -0.8693 1 {} 0 339 {809.H} 6.42186 0.04714 0.08732 ++ {0.0} {i.hn} {808.ca} 61.19275 1.37892 2.23516 ++ {0.0} {i-1.ca} {809.N} 116.51660 0.51080 0.88674 ++ {0.0} {i.n} 0.0 3.9337 1 {} 0 340 {881.H} 9.14289 0.03815 0.04910 ++ {0.0} {i.hn} {880.cb} 39.63589 1.23114 1.52984 ++ {0.0} {i-1.cb} {881.N} 116.01259 0.48557 0.65987 ++ {0.0} {i.n} 0.0 -1.6202 1 {} 0 341 {796.H} 7.16909 0.03386 0.03299 ++ {0.0} {i.hn} {} 58.18954 1.28654 1.25710 ++ {0.0} {i,i-1.ca} {796.N} 115.32271 0.44270 0.43150 ++ {0.0} {i.n} 0.0 1.2662 1 {} 0 342 {872.H} 7.30185 0.04999 0.05416 ++ {0.0} {i.hn} {} 59.89339 1.25567 1.33426 ++ {0.0} {i,i-1.ca} {872.N} 115.50141 0.52050 0.57586 ++ {0.0} {i.n} 0.0 1.4528 1 {} 0 343 {820.H} 7.44492 0.04366 0.04340 ++ {0.0} {i.hn} {} 38.49790 1.24739 1.23991 ++ {0.0} {i,i-1.cb} {820.N} 115.56799 0.50113 0.49738 ++ {0.0} {i.n} 0.0 -1.2886 1 {} 0 344 {884.H} 8.37536 0.04701 0.10764 ++ {0.0} {i.hn} {883.ca} 61.51327 1.27704 1.82435 ++ {0.0} {i-1.ca} {884.N} 115.46018 0.49251 0.91346 ++ {0.0} {i.n} 0.0 8.9342 1 {} 0 345 {802.H} 7.44765 0.03844 0.08135 ++ {0.0} {i.hn} {802.cb} 44.93210 1.07750 1.90456 ++ {0.0} {i.cb} {802.N} 114.49828 0.50510 0.94239 ++ {0.0} {i.n} 0.0 -12.0887 1 {} 0 346 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {} 57.82132 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 347 {802.H} 7.44722 0.03861 0.08436 ++ {0.0} {i.hn} {802.ca} 56.50755 1.14430 1.63472 ++ {0.0} {i,i-1.ca} {802.N} 114.49589 0.50264 0.95377 ++ {0.0} {i.n} 0.0 15.8379 1 {} 0 348 {831.H} 8.01305 0.04205 0.06756 ++ {0.0} {i.hn} {830.CB} 39.49281 1.14202 1.61952 ++ {0.0} {i-1.cb} {831.N} 114.84318 0.49768 0.76083 ++ {0.0} {i.n} 0.0 -1.7632 1 {} 0 349 {831.H} 8.00399 0.04423 0.06638 ++ {0.0} {i.hn} {830.ca} 60.50011 1.14009 1.52456 ++ {0.0} {i-1.ca} {831.N} 114.92570 0.45601 0.73567 ++ {0.0} {i.n} 0.0 2.1485 1 {} 0 350 {794.H} 7.43517 0.03686 0.03983 ++ {0.0} {i.hn} {793.CB} 30.00763 1.27739 1.35531 ++ {0.0} {i-1.cb} {794.N} 113.41838 0.49984 0.55724 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 351 {847.H} 8.60222 0.05457 0.06380 ++ {0.0} {i.hn} {} 34.34221 1.14520 1.46323 ++ {0.0} {i.cb} {847.N} 112.55511 0.46937 0.65050 ++ {0.0} {i.n} 0.0 -1.3530 1 {} 0 352 {833.H} 8.55101 0.03836 0.06147 ++ {0.0} {i.hn} {832.ca} 61.62619 1.09130 1.42568 ++ {0.0} {i-1.ca} {833.N} 111.99966 0.47883 0.69366 ++ {0.0} {i.n} 0.0 1.2056 1 {} 0 353 {833.H} 8.53863 0.02863 0.03139 ++ {0.0} {i.hn} {} 71.89462 1.03042 1.10303 ++ {0.0} {i.cb} {833.N} 111.93899 0.45273 0.50491 ++ {0.0} {i.n} 0.0 -0.7513 1 {} 0 354 {901.H} 8.45290 0.02989 0.16721 ++ {0.0} {i.hn} {901.CA} 45.46032 1.07428 2.21732 ++ {0.0} {i.ca} {901.N} 111.02071 0.66361 2.76269 ++ {0.0} {i.n} 0.0 78.1465 1 {} 0 355 {784.H} 8.61508 0.04646 0.23895 ++ {0.0} {i.hn} {784.ca} 45.38046 1.24248 1.77498 ++ {0.0} {i.ca} {784.N} 110.99926 0.56686 3.05857 ++ {0.0} {i.n} 0.0 111.2228 1 {} 0 356 {840.H} 8.61314 0.03016 0.04080 ++ {0.0} {i.hn} {839.CA} 65.60130 1.18575 1.56282 ++ {0.0} {i-1.ca} {840.N} 107.92081 0.46382 0.66740 ++ {0.0} {i.n} 0.0 1.4809 1 {} 0 357 {840.H} 8.61411 0.02602 0.03286 ++ {0.0} {i.hn} {} 31.56036 0.89965 1.02213 ++ {0.0} {i.cb} {840.N} 107.93723 0.49758 0.58912 ++ {0.0} {i.n} 0.0 -1.0182 1 {} 0 358 {860.H} 7.74164 0.03982 0.05689 ++ {0.0} {i.hn} {859.ca} 60.07576 1.16310 1.13208 ++ {0.0} {i-1.ca} {860.N} 107.12809 0.63048 0.60934 ++ {0.0} {i.n} 0.0 0.8039 1 {} 0 359 {860.H} 7.75372 0.04376 0.03503 ++ {0.0} {i.hn} {} 36.04340 0.68856 0.98366 ++ {0.0} {i.cb} {860.N} 107.14323 0.51239 0.37987 ++ {0.0} {i.n} 0.0 -0.6601 1 {} 0 360 {832.H} 8.38079 0.02937 0.03214 ++ {0.0} {i.hn} {831.CB} 33.14396 1.03951 1.18214 ++ {0.0} {i-1.cb} {832.N} 102.94910 0.49343 0.56657 ++ {0.0} {i.n} 0.0 -0.9755 1 {} 0 361 {805.H} 6.86458 0.05001 0.06124 ++ {0.0} {i.hn} {} 29.79854 1.08150 1.28900 ++ {0.0} {i,i-1.cb} {805.N} 99.84019 0.42052 0.56351 ++ {0.0} {i.n} 0.0 -1.2589 1 {} 0 362 {805.H} 6.86386 0.03237 0.04670 ++ {0.0} {i.hn} {804.ca} 58.20415 1.08341 1.54772 ++ {0.0} {i-1.ca} {805.N} 99.81785 0.46432 0.67606 ++ {0.0} {i.n} 0.0 1.5274 1 {} 0 363 {902.H} 8.15866 0.04709 0.11295 ++ {0.0} {i.hn} {902.cb} 29.87150 1.32325 1.89035 ++ {0.0} {i,i-1.cb} {902.N} 120.00766 0.50261 0.99695 ++ {0.0} {i.n} 0.0 -50.5109 1 {} 0 364 {823.H} 8.22090 0.03479 0.09402 ++ {0.0} {i.hn} {} 28.83470 1.18989 2.02730 ++ {0.0} {i.cb} {823.N} 120.99374 0.50634 0.93556 ++ {0.0} {i.n} 0.0 -5.4553 1 {} 0 365 {893.H} 7.81416 0.03563 0.10168 ++ {0.0} {i.hn} {} 60.92630 1.14782 2.05315 ++ {0.0} {i,i-1.ca} {893.N} 120.03152 0.50698 0.95771 ++ {0.0} {i.n} 0.0 9.3599 1 {} 0 366 {893.H} 7.81227 0.03716 0.06975 ++ {0.0} {i.hn} {893.CB} 18.23941 1.20854 1.83363 ++ {0.0} {i.cb} {893.N} 120.02557 0.47741 0.86294 ++ {0.0} {i.n} 0.0 -5.3970 1 {} 0 367 {890.H} 8.30229 0.04447 0.04124 ++ {0.0} {i.hn} {889.CB} 31.99859 0.55818 0.79740 ++ {0.0} {i-1.cb} {890.N} 119.36856 0.46307 0.41096 ++ {0.0} {i.n} 0.0 -0.9335 1 {} 0 368 {793.H} 7.74328 0.04388 0.04582 ++ {0.0} {i.hn} {792.CB} 42.72952 0.95747 0.99190 ++ {0.0} {i-1.cb} {793.N} 119.55905 0.36683 0.38709 ++ {0.0} {i.n} 0.0 -1.0993 1 {} 0 369 {891.H} 8.36550 0.05812 0.10619 ++ {0.0} {i.hn} {} 41.42956 1.24221 1.97650 ++ {0.0} {i.cb} {891.N} 118.11237 0.49549 0.88166 ++ {0.0} {i.n} 0.0 -4.7073 1 {} 0 370 {887.H} 8.39799 0.03531 0.07852 ++ {0.0} {i.hn} {} 42.09177 1.13586 1.71193 ++ {0.0} {i-1.cb} {887.N} 119.02097 0.46130 0.79642 ++ {0.0} {i.n} 0.0 -3.7971 1 {} 0 371 {871.H} 8.23162 0.04015 0.10534 ++ {0.0} {i.hn} {871.CB} 26.93780 1.01151 2.01201 ++ {0.0} {i.cb} {871.N} 117.99255 0.47486 0.88503 ++ {0.0} {i.n} 0.0 -7.6240 1 {} 0 372 {817.H} 7.82483 0.04479 0.09727 ++ {0.0} {i.hn} {} 31.28910 1.11863 1.86126 ++ {0.0} {i-1.cb} {817.N} 117.43945 0.49922 0.85932 ++ {0.0} {i.n} 0.0 -3.7272 1 {} 0 373 {819.H} 7.25014 0.03686 0.03410 ++ {0.0} {i.hn} {} 30.85350 1.27739 1.20515 ++ {0.0} {i,i-1.cb} {819.N} 113.41838 0.49984 0.44663 ++ {0.0} {i.n} 0.0 -0.9387 1 {} 0 374 {863.H} 7.82318 0.03488 0.03004 ++ {0.0} {i.hn} {} 52.69963 0.64284 0.91835 ++ {0.0} {i.ca} {863.N} 111.52517 0.41040 0.30584 ++ {0.0} {i.n} 0.0 0.8277 1 {} 0 375 {863.H} 7.82866 0.00268 0.00383 ++ {0.0} {i.hn} {863.CB} 37.70337 0.30890 0.44129 ++ {0.0} {i.cb} {863.N} 111.54345 0.40253 0.05628 ++ {0.0} {i.n} 0.0 -0.5583 1 {} 0 376 {886.H} 7.15053 0.04618 0.05897 ++ {0.0} {i.hn} {885.CB} 30.08241 1.36332 1.82017 ++ {0.0} {i-1.cb} {886.N} 120.03402 0.51931 0.73661 ++ {0.0} {} 0.0 -1.1430 0 {} 0 377 {} 7.29959 0.03813 0.03527 ++ {0.0} {} {} 26.85827 0.73388 1.04840 ++ {0.0} {} {} 115.50434 0.89281 0.79612 ++ {0.0} {} 0.0 -1.1714 0 {} 0 378 {882.H} 7.38239 0.04081 0.08676 ++ {0.0} {i.hn} {882.CB} 66.07211 1.25198 1.96310 ++ {0.0} {i,i-1.cb} {882.N} 112.62672 0.55357 1.01938 ++ {0.0} {i.n} 0.0 -5.2407 0 {} 0 379 {882.H} 7.37665 0.05368 0.04813 ++ {0.0} {i.hn} {} 33.74807 1.28553 1.17258 ++ {0.0} {i,i-1.cb} {882.N} 112.65241 0.44428 0.38431 ++ {0.0} {i.n} 0.0 -0.7321 0 {} 0 380 {882.H} 7.38183 0.03770 0.08757 ++ {0.0} {i.hn} {882.CA} 56.35618 1.24430 2.07011 ++ {0.0} {i.ca} {882.N} 112.64143 0.54863 1.02748 ++ {0.0} {i.n} 0.0 6.5321 0 {} 0 381 {793.H} 7.74120 0.04501 0.14348 ++ {0.0} {i.hn} {793.ca} 57.99150 1.32466 2.16839 ++ {0.0} {i.ca} {793.N} 119.51610 0.55242 1.05222 ++ {0.0} {i.n} 0.0 10.9031 0 {} 0 382 {856.H} 8.26800 0.04478 0.11089 ++ {0.0} {i.hn} {856.CA} 60.28890 1.29285 2.17683 ++ {0.0} {i.ca} {856.N} 119.51610 0.53460 0.94789 ++ {0.0} {i.n} 0.0 5.7209 0 {} 0 383 {827.H} 8.71018 0.05514 0.08761 ++ {0.0} {i.hn} {} 58.71743 1.37257 1.96081 ++ {0.0} {i.ca} {827.N} 123.05975 0.51642 0.93153 ++ {0.0} {i.n} 0.0 6.6169 0 {} 0 384 {827.H} 8.71076 0.02156 0.08804 ++ {0.0} {i.hn} {827.CB} 41.84282 1.19108 1.74997 ++ {0.0} {i.cb} {827.N} 123.06039 0.58435 0.93231 ++ {0.0} {i.n} 0.0 -3.2092 0 {} 0 385 {865.H} 8.77152 0.05195 0.10248 ++ {0.0} {i.hn} {} 53.13627 1.18184 1.64334 ++ {0.0} {i.ca} {865.N} 123.03913 0.50015 0.76403 ++ {0.0} {i.n} 0.0 2.7482 0 {} 0 386 {865.H} 8.78064 0.04783 0.05630 ++ {0.0} {i.hn} {865.CA} 57.29861 0.97507 1.39295 ++ {0.0} {i.ca} {865.N} 123.01273 0.60595 0.71168 ++ {0.0} {i.n} 0.0 1.5726 0 {} 0 387 {865.H} 8.77915 0.05662 0.08088 ++ {0.0} {i.hn} {865.CB} 41.58066 1.39683 1.95019 ++ {0.0} {i.cb} {865.N} 123.04552 0.52165 0.79207 ++ {0.0} {i.n} 0.0 -2.6957 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) . . 3061 Hz . . . . . . 27477 8 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 8 3 . . N 15 N . . 1950 Hz . . . . . . 27477 8 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_cbca(co)nh _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode cbca(co)nh _Spectral_peak_list.Entry_ID 27477 _Spectral_peak_list.ID 9 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf HN C13 N15 Itch-Clobe_cbcaconh.nv 3061.7199707 10856.2001953 1949.98303223 599.293029785 150.697998047 60.733001709 HN.L HN.P HN.W HN.B HN.E HN.J HN.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 0 {876.H} 9.35547 0.04135 0.08600 ++ {0.0} {i.hn} {875.ca} 53.05090 1.08450 1.71869 ++ {0.0} {i-1.ca} {876.N} 130.04832 0.49909 0.86676 ++ {0.0} {i.n} 0.0 6.1732 1 {} 0 1 {875.H} 9.12115 0.05526 0.08919 ++ {0.0} {i.hn} {874.ca} 54.23183 0.97124 1.53958 ++ {0.0} {i-1.ca} {875.N} 129.52249 0.48776 0.79459 ++ {0.0} {i.n} 0.0 4.3821 1 {} 0 2 {876.H} 9.35474 0.03967 0.06030 ++ {0.0} {i.hn} {875.CB} 44.14231 1.03883 1.42781 ++ {0.0} {i-1.cb} {876.N} 130.05617 0.47881 0.74040 ++ {0.0} {i.n} 0.0 3.5830 1 {} 0 3 {875.H} 9.11785 0.05172 0.06086 ++ {0.0} {i.hn} {874.cb} 35.96883 0.95192 1.05504 ++ {0.0} {i-1.cb} {875.N} 129.51118 0.40783 0.47329 ++ {0.0} {i.n} 0.0 1.9364 1 {} 0 4 {857.H} 9.43365 0.04201 0.09780 ++ {0.0} {i.hn} {856.CA} 60.17122 0.96540 1.45343 ++ {0.0} {i-1.ca} {857.N} 128.53540 0.47332 0.79394 ++ {0.0} {i.n} 0.0 5.0389 1 {} 0 5 {857.H} 9.43441 0.03951 0.03655 ++ {0.0} {i.hn} {856.CB} 41.11365 1.07407 1.01850 ++ {0.0} {i-1.cb} {857.N} 128.56799 0.44520 0.40544 ++ {0.0} {i.n} 0.0 1.4923 1 {} 0 6 {789.H} 9.21335 0.05462 0.13447 ++ {0.0} {i.hn} {788.CA} 61.72311 1.03260 1.71778 ++ {0.0} {i-1.ca} {789.N} 129.03578 0.47239 0.84877 ++ {0.0} {i.n} 0.0 7.9991 1 {} 0 7 {789.H} 9.21245 0.04320 0.06558 ++ {0.0} {i.hn} {788.cb} 38.77950 1.00644 1.37880 ++ {0.0} {i-1.cb} {789.N} 129.05157 0.50332 0.74791 ++ {0.0} {i.n} 0.0 3.1623 1 {} 0 8 {903.H} 8.12961 0.03509 0.16971 ++ {0.0} {i.hn} {902.CA} 55.77298 1.28964 1.84235 ++ {0.0} {i-1.ca} {903.N} 127.40607 0.49271 0.97656 ++ {0.0} {i.n} 0.0 90.4486 1 {} 0 9 {903.H} 8.12964 0.03524 0.08878 ++ {0.0} {i.hn} {902.CB} 29.78817 1.19129 1.70185 ++ {0.0} {i-1.cb} {903.N} 127.40437 0.49311 0.96886 ++ {0.0} {i.n} 0.0 46.1516 1 {} 0 10 {807.H} 9.10364 0.04578 0.07929 ++ {0.0} {i.hn} {806.CA} 60.27648 1.05728 1.48049 ++ {0.0} {i-1.ca} {807.N} 126.49789 0.49772 0.76734 ++ {0.0} {i.n} 0.0 3.5471 1 {} 0 11 {807.H} 9.10061 0.03988 0.04983 ++ {0.0} {i.hn} {806.CB} 63.73008 1.00567 1.14254 ++ {0.0} {i-1.cb} {807.N} 126.49141 0.51866 0.63131 ++ {0.0} {i.n} 0.0 2.0766 1 {} 0 12 {877.H} 9.01634 0.04562 0.07754 ++ {0.0} {i.hn} {876.CA} 52.94962 0.97490 1.43617 ++ {0.0} {i-1.ca} {877.N} 127.07623 0.48294 0.77600 ++ {0.0} {i.n} 0.0 4.1347 1 {} 0 13 {790.H} 8.76359 0.04780 0.08675 ++ {0.0} {i.hn} {789.ca} 53.39536 1.00415 1.69965 ++ {0.0} {i-1.ca} {790.N} 126.92156 0.48237 0.84288 ++ {0.0} {i.n} 0.0 6.4343 1 {} 0 14 {790.H} 8.76106 0.03351 0.06756 ++ {0.0} {i.hn} {789.CB} 41.79411 1.17384 1.71151 ++ {0.0} {i-1.cb} {790.N} 126.92816 0.48144 0.79346 ++ {0.0} {i.n} 0.0 4.6194 1 {} 0 15 {877.H} 9.01524 0.04356 0.06510 ++ {0.0} {i.hn} {876.CB} 40.04790 1.02795 1.43908 ++ {0.0} {i-1.cb} {877.N} 127.07564 0.49907 0.77539 ++ {0.0} {i.n} 0.0 3.6421 1 {} 0 16 {853.H} 8.52024 0.03560 0.08222 ++ {0.0} {i.hn} {852.CA} 55.66580 1.05800 1.87979 ++ {0.0} {i-1.ca} {853.N} 127.01022 0.50661 0.92179 ++ {0.0} {i.n} 0.0 9.0065 1 {} 0 17 {853.H} 8.51972 0.03809 0.07094 ++ {0.0} {i.hn} {852.CB} 29.87034 1.02930 1.57941 ++ {0.0} {i-1.cb} {853.N} 127.02096 0.53333 0.87463 ++ {0.0} {i.n} 0.0 4.5147 1 {} 0 18 {837.H} 8.28851 0.04325 0.12701 ++ {0.0} {i.hn} {836.ca} 55.11937 1.18242 2.04406 ++ {0.0} {i-1.ca} {837.N} 125.50571 0.48573 0.93675 ++ {0.0} {i.n} 0.0 22.7505 1 {} 0 19 {837.H} 8.28887 0.04241 0.10394 ++ {0.0} {i.hn} {836.CB} 31.60531 1.04423 1.85164 ++ {0.0} {i-1.cb} {837.N} 125.50589 0.47880 0.89500 ++ {0.0} {i.n} 0.0 12.4332 1 {} 0 20 {858.H} 7.21129 0.04675 0.08178 ++ {0.0} {i.hn} {857.ca} 53.18948 1.01270 1.38020 ++ {0.0} {i-1.ca} {858.N} 126.96525 0.47231 0.72611 ++ {0.0} {i.n} 0.0 3.5138 1 {} 0 21 {858.H} 7.20987 0.04489 0.04371 ++ {0.0} {i.hn} {857.CB} 33.85987 1.01514 0.99021 ++ {0.0} {i-1.cb} {858.N} 126.97324 0.51784 0.50107 ++ {0.0} {i.n} 0.0 1.5746 1 {} 0 22 {859.H} 6.53937 0.03842 0.05120 ++ {0.0} {i.hn} {858.ca} 57.25422 1.03676 1.29597 ++ {0.0} {i-1.ca} {859.N} 125.48344 0.48133 0.65901 ++ {0.0} {i.n} 0.0 2.5767 1 {} 0 23 {843.H} 9.36281 0.04056 0.07549 ++ {0.0} {i.hn} {842.ca} 63.19921 1.02592 1.57528 ++ {0.0} {i-1.ca} {843.N} 123.66241 0.49074 0.80969 ++ {0.0} {i.n} 0.0 4.6438 1 {} 0 24 {843.H} 9.36146 0.03651 0.04318 ++ {0.0} {i.hn} {842.CB} 39.16776 0.96140 1.12907 ++ {0.0} {i-1.cb} {843.N} 123.68075 0.47551 0.58528 ++ {0.0} {i.n} 0.0 2.1135 1 {} 0 25 {846.H} 9.03283 0.03950 0.09132 ++ {0.0} {i.hn} {845.CA} 56.79153 1.00189 1.67147 ++ {0.0} {i-1.ca} {846.N} 123.55512 0.48402 0.87615 ++ {0.0} {i.n} 0.0 8.5622 1 {} 0 26 {846.H} 9.03355 0.03944 0.06722 ++ {0.0} {i.hn} {845.CB} 42.98736 0.95208 1.44016 ++ {0.0} {i-1.cb} {846.N} 123.55072 0.49474 0.81967 ++ {0.0} {i.n} 0.0 4.7362 1 {} 0 27 {852.H} 8.43293 0.03883 0.08091 ++ {0.0} {i.hn} {851.CA} 64.67993 1.00220 1.50331 ++ {0.0} {i-1.ca} {852.N} 125.25392 0.57591 0.94429 ++ {0.0} {i.n} 0.0 4.5109 1 {} 0 28 {788.H} 8.40410 0.03872 0.10149 ++ {0.0} {i.hn} {787.ca} 56.19460 1.08095 1.84646 ++ {0.0} {i-1.ca} {788.N} 124.16951 0.47974 0.91222 ++ {0.0} {i.n} 0.0 16.5010 1 {} 0 29 {852.H} 8.43498 0.04756 0.05978 ++ {0.0} {i.hn} {851.CB} 32.14651 1.01909 1.27485 ++ {0.0} {i-1.cb} {852.N} 125.21664 0.47972 0.64214 ++ {0.0} {i.n} 0.0 2.4577 1 {} 0 30 {788.H} 8.40430 0.03782 0.09030 ++ {0.0} {i.hn} {787.CB} 30.66802 1.10717 1.86323 ++ {0.0} {i-1.cb} {788.N} 124.18414 0.50592 0.92332 ++ {0.0} {i.n} 0.0 9.2909 1 {} 0 31 {880.H} 8.29533 0.03428 0.06750 ++ {0.0} {i.hn} {879.CA} 60.83162 0.97996 1.58733 ++ {0.0} {i-1.ca} {880.N} 123.97752 0.47063 0.80550 ++ {0.0} {i.n} 0.0 5.6352 1 {} 0 32 {880.H} 8.29391 0.03122 0.04194 ++ {0.0} {i.hn} {879.CB} 27.82438 0.97660 1.16019 ++ {0.0} {i-1.cb} {880.N} 123.98462 0.48033 0.62508 ++ {0.0} {i.n} 0.0 2.3267 1 {} 0 33 {854.H} 9.40572 0.04248 0.09597 ++ {0.0} {i.hn} {853.CA} 58.14867 0.99816 1.58609 ++ {0.0} {i-1.ca} {854.N} 123.01010 0.45797 0.78524 ++ {0.0} {i.n} 0.0 5.6956 1 {} 0 34 {800.H} 9.12602 0.03986 0.08442 ++ {0.0} {i.hn} {799.CA} 55.87038 1.05456 1.65537 ++ {0.0} {i-1.ca} {800.N} 122.97240 0.46963 0.80040 ++ {0.0} {i.n} 0.0 5.4975 1 {} 0 35 {800.H} 9.12274 0.03934 0.05725 ++ {0.0} {i.hn} {799.cb} 41.73761 1.03462 1.38891 ++ {0.0} {i-1.cb} {800.N} 122.99424 0.52050 0.75517 ++ {0.0} {i.n} 0.0 2.9601 1 {} 0 36 {854.H} 9.40193 0.05476 0.06774 ++ {0.0} {i.hn} {853.CB} 33.25830 0.94360 1.17887 ++ {0.0} {i-1.cb} {854.N} 123.00161 0.43981 0.58239 ++ {0.0} {i.n} 0.0 2.4053 1 {} 0 37 {839.H} 8.68640 0.04080 0.11198 ++ {0.0} {i.hn} {838.CA} 62.03089 1.09128 1.94931 ++ {0.0} {i-1.ca} {839.N} 123.04285 0.50184 0.95180 ++ {0.0} {i.n} 0.0 15.7231 1 {} 0 38 {829.H} 8.78157 0.05575 0.07965 ++ {0.0} {i.hn} {828.ca} 59.01598 1.07808 1.89678 ++ {0.0} {i-1.ca} {829.N} 123.01998 0.59019 1.54176 ++ {0.0} {i.n} 0.0 10.8400 1 {} 0 39 {830.H} 8.83080 0.03766 0.10282 ++ {0.0} {i.hn} {829.CB} 59.09568 1.07794 1.86008 ++ {0.0} {i-1.ca} {830.N} 122.51992 0.56115 1.32206 ++ {0.0} {i.n} 0.0 9.5153 1 {} 0 40 {829.H} 8.78487 0.03624 0.06734 ++ {0.0} {i.hn} {828.CB} 41.88785 1.01874 1.48166 ++ {0.0} {i-1.cb} {829.N} 123.05970 0.49583 0.81848 ++ {0.0} {i.n} 0.0 4.6542 1 {} 0 41 {839.H} 8.68696 0.04000 0.07421 ++ {0.0} {i.hn} {838.CB} 32.13610 0.94165 1.61080 ++ {0.0} {i-1.cb} {839.N} 123.04062 0.52306 0.90248 ++ {0.0} {i.n} 0.0 5.9196 1 {} 0 42 {830.H} 8.82855 0.05539 0.08301 ++ {0.0} {i.hn} {829.CB} 28.31021 1.02540 1.50557 ++ {0.0} {i-1.cb} {830.N} 122.53442 0.48060 0.76319 ++ {0.0} {i.n} 0.0 3.9456 1 {} 0 43 {815.H} 8.74436 0.04366 0.05670 ++ {0.0} {i.hn} {814.CB} 28.01753 1.05889 1.27201 ++ {0.0} {i-1.cb} {815.N} 122.88619 0.49911 0.64195 ++ {0.0} {i.n} 0.0 2.2773 1 {} 0 44 {898.H} 8.39068 0.04059 0.09216 ++ {0.0} {i.hn} {897.CB} 69.86612 1.03566 1.78480 ++ {0.0} {i-1.cb} {898.N} 123.12099 0.51300 0.94274 ++ {0.0} {i.n} 0.0 10.0151 1 {} 0 45 {898.H} 8.39087 0.03957 0.12312 ++ {0.0} {i.hn} {897.CA} 62.63942 1.05953 1.98305 ++ {0.0} {i-1.ca} {898.N} 123.12457 0.51053 0.98204 ++ {0.0} {i.n} 0.0 21.2653 1 {} 0 46 {787.H} 8.38180 0.04116 0.11167 ++ {0.0} {i.hn} {786.CA} 55.78255 1.26311 2.21085 ++ {0.0} {i-1.ca} {787.N} 122.92678 0.49540 0.97472 ++ {0.0} {i.n} 0.0 50.1018 1 {} 0 47 {812.H} 8.47024 0.04011 0.08588 ++ {0.0} {i.hn} {811.ca} 57.75892 0.97481 1.69703 ++ {0.0} {i-1.ca} {812.N} 122.51264 0.48173 0.88567 ++ {0.0} {i.n} 0.0 10.0662 1 {} 0 48 {786.H} 8.42638 0.03925 0.14954 ++ {0.0} {i.hn} {785.ca} 55.53327 1.17811 2.13051 ++ {0.0} {i-1.ca} {786.N} 122.19624 0.51395 2.00671 ++ {0.0} {i.n} 0.0 64.3855 1 {} 0 49 {855.H} 8.48758 0.03623 0.08030 ++ {0.0} {i.hn} {854.CA} 58.87617 0.95214 1.59033 ++ {0.0} {i-1.ca} {855.N} 121.55016 0.49042 0.86484 ++ {0.0} {i.n} 0.0 6.8724 1 {} 0 50 {799.H} 8.33427 0.04561 0.12433 ++ {0.0} {i.hn} {798.ca} 59.16493 1.03441 1.82835 ++ {0.0} {i-1.ca} {799.N} 121.52454 0.49998 0.93549 ++ {0.0} {i.n} 0.0 12.6053 1 {} 0 51 {855.H} 8.48703 0.03746 0.06612 ++ {0.0} {i.hn} {854.CB} 40.33296 1.09661 1.65432 ++ {0.0} {i-1.cb} {855.N} 121.53516 0.49992 0.81336 ++ {0.0} {i.n} 0.0 4.3580 1 {} 0 52 {799.H} 8.33257 0.04177 0.07541 ++ {0.0} {i.hn} {798.CB} 40.22753 1.09272 1.63778 ++ {0.0} {i-1.cb} {799.N} 121.52563 0.48891 0.81632 ++ {0.0} {i.n} 0.0 4.9211 1 {} 0 53 {786.H} 8.42583 0.03646 0.09040 ++ {0.0} {i.hn} {785.cb} 33.16525 1.21326 1.73323 ++ {0.0} {i-1.cb} {786.N} 122.19028 0.52550 1.61522 ++ {0.0} {i.n} 0.0 25.7263 1 {} 0 54 {787.H} 8.38207 0.03380 0.11135 ++ {0.0} {i.hn} {786.CB} 29.81489 1.15176 1.64538 ++ {0.0} {i-1.cb} {787.N} 122.93903 0.49356 0.95720 ++ {0.0} {i.n} 0.0 26.8178 1 {} 0 55 {812.H} 8.46797 0.04150 0.07178 ++ {0.0} {i.hn} {811.CB} 30.96720 1.06400 1.50746 ++ {0.0} {i-1.cb} {812.N} 122.50020 0.49521 0.74779 ++ {0.0} {i.n} 0.0 3.3178 1 {} 0 56 {814.H} 8.20650 0.03876 0.08838 ++ {0.0} {i.hn} {813.ca} 59.57510 0.98372 1.81276 ++ {0.0} {i-1.ca} {814.N} 122.54323 0.50168 0.92521 ++ {0.0} {i.n} 0.0 10.4341 1 {} 0 57 {814.H} 8.20731 0.03891 0.06366 ++ {0.0} {i.hn} {813.CB} 29.03477 1.05421 1.62755 ++ {0.0} {i-1.cb} {814.N} 122.55082 0.49355 0.77317 ++ {0.0} {i.n} 0.0 3.7503 1 {} 0 58 {883.H} 7.75310 0.04373 0.06807 ++ {0.0} {i.hn} {882.CB} 66.12299 1.13823 1.64325 ++ {0.0} {i-1.cb} {883.N} 122.00787 0.45559 0.74835 ++ {0.0} {i.n} 0.0 4.5483 1 {} 0 59 {792.H} 7.86594 0.04317 0.11063 ++ {0.0} {i.hn} {791.ca} 56.39481 1.13056 1.93884 ++ {0.0} {i-1.ca} {792.N} 122.07956 0.49531 0.89286 ++ {0.0} {i.n} 0.0 8.2361 1 {} 0 60 {883.H} 7.75557 0.04088 0.10496 ++ {0.0} {i.hn} {882.CA} 56.38822 1.06462 1.79114 ++ {0.0} {i-1.ca} {883.N} 122.01174 0.48280 0.87263 ++ {0.0} {i.n} 0.0 8.4420 1 {} 0 61 {792.H} 7.86613 0.05385 0.09658 ++ {0.0} {i.hn} {791.CB} 38.00268 1.17687 1.77899 ++ {0.0} {i-1.cb} {792.N} 122.07239 0.51889 0.90009 ++ {0.0} {i.n} 0.0 6.1258 1 {} 0 62 {797.H} 6.85978 0.03395 0.07228 ++ {0.0} {i.hn} {796.ca} 56.16141 1.04858 1.76377 ++ {0.0} {i-1.ca} {797.N} 121.53722 0.50104 0.91855 ++ {0.0} {i.n} 0.0 9.7501 1 {} 0 63 {797.H} 6.85876 0.03777 0.06217 ++ {0.0} {i.hn} {796.cb} 30.54635 1.14076 1.59970 ++ {0.0} {i-1.cb} {797.N} 121.52417 0.50955 0.81452 ++ {0.0} {i.n} 0.0 4.0489 1 {} 0 64 {824.H} 8.70277 0.03569 0.08364 ++ {0.0} {i.hn} {823.ca} 59.76390 1.06452 1.86419 ++ {0.0} {i-1.ca} {824.N} 120.01236 0.52351 0.96717 ++ {0.0} {i.n} 0.0 10.6573 1 {} 0 65 {803.H} 8.83498 0.05003 0.08939 ++ {0.0} {i.hn} {802.ca} 56.48738 1.12502 1.79807 ++ {0.0} {i-1.ca} {803.N} 120.90826 0.48454 0.82161 ++ {0.0} {i.n} 0.0 5.3414 1 {} 0 66 {828.H} 8.69781 0.04553 0.10814 ++ {0.0} {i.hn} {827.CA} 58.47062 0.92429 1.69729 ++ {0.0} {i-1.ca} {828.N} 121.01190 0.50338 0.93258 ++ {0.0} {i.n} 0.0 11.0308 1 {} 0 67 {798.H} 8.88336 0.04387 0.10075 ++ {0.0} {i.hn} {797.ca} 51.18419 1.07327 1.75209 ++ {0.0} {i-1.ca} {798.N} 120.60928 0.52433 0.92517 ++ {0.0} {i.n} 0.0 6.9019 1 {} 0 68 {804.H} 8.98705 0.03813 0.11281 ++ {0.0} {i.hn} {803.ca} 50.17348 1.05123 1.81004 ++ {0.0} {i-1.ca} {804.N} 119.59557 0.50505 0.91235 ++ {0.0} {i.n} 0.0 8.3986 1 {} 0 69 {803.H} 8.83282 0.04054 0.06197 ++ {0.0} {i.hn} {802.CB} 44.90473 0.99587 1.34166 ++ {0.0} {i-1.cb} {803.N} 120.87652 0.50980 0.75392 ++ {0.0} {i.n} 0.0 3.1193 1 {} 0 70 {828.H} 8.69784 0.04456 0.07802 ++ {0.0} {i.hn} {827.CB} 41.76234 1.05062 1.57254 ++ {0.0} {i-1.cb} {828.N} 121.01123 0.49669 0.82945 ++ {0.0} {i.n} 0.0 4.9253 1 {} 0 71 {824.H} 8.70406 0.03759 0.06766 ++ {0.0} {i.hn} {823.CB} 32.82897 1.02792 1.58336 ++ {0.0} {i-1.cb} {824.N} 120.03660 0.46121 0.76367 ++ {0.0} {i.n} 0.0 4.7225 1 {} 0 72 {798.H} 8.88186 0.04602 0.08606 ++ {0.0} {i.hn} {797.CB} 20.70022 1.17252 1.74469 ++ {0.0} {i-1.cb} {798.N} 120.60501 0.52583 0.90163 ++ {0.0} {i.n} 0.0 5.6972 1 {} 0 73 {804.H} 8.98747 0.03413 0.06875 ++ {0.0} {i.hn} {803.cb} 22.03777 0.99355 1.57356 ++ {0.0} {i-1.cb} {804.N} 119.59758 0.48692 0.85240 ++ {0.0} {i.n} 0.0 6.5176 1 {} 0 74 {811.H} 8.65171 0.04517 0.12209 ++ {0.0} {i.hn} {810.ca} 59.16113 0.98530 1.76711 ++ {0.0} {i-1.ca} {811.N} 119.49618 0.48690 0.90998 ++ {0.0} {i.n} 0.0 12.4021 1 {} 0 75 {822.H} 8.40362 0.03868 0.12516 ++ {0.0} {i.hn} {821.ca} 57.80973 1.04218 1.90855 ++ {0.0} {i-1.ca} {822.N} 119.53640 0.50835 0.95520 ++ {0.0} {i.n} 0.0 13.4361 1 {} 0 76 {822.H} 8.40456 0.03756 0.08537 ++ {0.0} {i.hn} {821.cb} 39.45232 1.00071 1.84778 ++ {0.0} {i-1.cb} {822.N} 119.54028 0.48691 0.90081 ++ {0.0} {i.n} 0.0 10.8398 1 {} 0 77 {811.H} 8.65134 0.03879 0.05828 ++ {0.0} {i.hn} {810.CB} 31.38321 1.13085 1.54564 ++ {0.0} {i-1.cb} {811.N} 119.50765 0.49833 0.75587 ++ {0.0} {i.n} 0.0 3.3642 1 {} 0 78 {856.H} 8.26562 0.05247 0.08960 ++ {0.0} {i.hn} {855.CB} 67.64496 1.00885 1.59168 ++ {0.0} {i-1.cb} {856.N} 119.51075 0.50075 0.85729 ++ {0.0} {i.n} 0.0 5.6446 1 {} 0 79 {823.H} 8.22206 0.04017 0.12372 ++ {0.0} {i.hn} {822.CA} 60.30051 1.00103 1.72035 ++ {0.0} {i-1.ca} {823.N} 120.33932 0.49721 0.89524 ++ {0.0} {i.n} 0.0 8.1497 1 {} 0 80 {826.H} 7.98404 0.03927 0.10544 ++ {0.0} {i.hn} {825.ca} 59.19164 1.05610 1.90301 ++ {0.0} {i-1.ca} {826.N} 120.00883 0.48757 0.91978 ++ {0.0} {i.n} 0.0 14.3160 1 {} 0 81 {890.H} 8.30070 0.04374 0.12235 ++ {0.0} {i.hn} {889.CA} 58.25934 1.08169 1.84868 ++ {0.0} {i-1.ca} {890.N} 119.46265 0.48698 0.89017 ++ {0.0} {i.n} 0.0 9.4475 1 {} 0 82 {856.H} 8.26427 0.04700 0.11224 ++ {0.0} {i.hn} {855.CA} 55.72354 1.06219 1.71539 ++ {0.0} {i-1.ca} {856.N} 119.50483 0.47855 0.86199 ++ {0.0} {i.n} 0.0 8.1792 1 {} 0 83 {902.H} 8.15891 0.03066 0.07965 ++ {0.0} {i.hn} {901.ca} 45.44374 1.12790 1.61128 ++ {0.0} {i-1.ca} {902.N} 120.00833 0.53158 0.75940 ++ {0.0} {i.n} 0.0 206.1256 1 {} 0 84 {826.H} 7.98531 0.04145 0.07672 ++ {0.0} {i.hn} {825.CB} 32.60909 0.97110 1.35309 ++ {0.0} {i-1.cb} {826.N} 120.00060 0.47880 0.75158 ++ {0.0} {i.n} 0.0 3.7778 1 {} 0 85 {823.H} 8.22198 0.03838 0.06365 ++ {0.0} {i.hn} {822.CB} 28.78094 0.93917 1.33780 ++ {0.0} {i-1.cb} {823.N} 120.36652 0.47195 0.74090 ++ {0.0} {i.n} 0.0 3.7791 1 {} 0 86 {890.H} 8.30061 0.03915 0.05937 ++ {0.0} {i.hn} {889.cb} 31.89208 1.04650 1.43196 ++ {0.0} {i-1.cb} {890.N} 119.47894 0.52850 0.79586 ++ {0.0} {i.n} 0.0 3.2899 1 {} 0 87 {806.H} 7.75460 0.03937 0.08417 ++ {0.0} {i.hn} {805.cb} 68.76651 1.06299 1.72500 ++ {0.0} {i-1.cb} {806.N} 120.02186 0.48883 0.87189 ++ {0.0} {i.n} 0.0 7.5126 1 {} 0 88 {836.H} 7.75317 0.04514 0.10241 ++ {0.0} {i.hn} {835.CB} 64.08143 0.99798 1.83636 ++ {0.0} {i-1.cb} {836.N} 120.95645 0.48323 0.90516 ++ {0.0} {i.n} 0.0 12.8140 1 {} 0 89 {895.H} 7.69210 0.03982 0.05689 ++ {0.0} {i.hn} {894.ca} 63.61235 1.12794 1.90791 ++ {0.0} {i-1.ca} {895.N} 120.95769 0.49175 0.88645 ++ {0.0} {i.n} 0.0 8.2370 1 {} 0 90 {893.H} 7.81332 0.03964 0.15902 ++ {0.0} {i.hn} {892.CA} 61.10003 1.14699 1.63856 ++ {0.0} {i-1.ca} {893.N} 120.01739 0.49825 0.94183 ++ {0.0} {i.n} 0.0 14.8135 1 {} 0 91 {836.H} 7.75304 0.04357 0.12447 ++ {0.0} {i.hn} {835.ca} 57.73256 1.02409 1.88022 ++ {0.0} {i-1.ca} {836.N} 120.95698 0.49473 0.93738 ++ {0.0} {i.n} 0.0 15.4422 1 {} 0 92 {793.H} 7.73766 0.03705 0.03776 ++ {0.0} {i.hn} {792.CA} 57.30143 0.95815 0.97376 ++ {0.0} {i-1.ca} {793.N} 119.52828 0.56750 0.58143 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 93 {895.H} 7.69207 0.03825 0.05353 ++ {0.0} {i.hn} {894.CB} 38.07020 1.09533 1.42979 ++ {0.0} {i-1.cb} {895.N} 120.93462 0.44629 0.62740 ++ {0.0} {i.n} 0.0 2.7358 1 {} 0 94 {893.H} 7.81439 0.03868 0.08657 ++ {0.0} {i.hn} {892.CB} 38.84024 1.08751 1.78205 ++ {0.0} {i-1.cb} {893.N} 120.01888 0.48665 0.86883 ++ {0.0} {i.n} 0.0 7.5727 1 {} 0 95 {885.H} 7.60019 0.03772 0.06588 ++ {0.0} {i.hn} {884.CB} 28.45557 0.99148 1.49440 ++ {0.0} {i-1.cb} {885.N} 119.98205 0.47603 0.76924 ++ {0.0} {i.n} 0.0 4.2326 1 {} 0 96 {886.H} 7.17407 0.04570 0.11914 ++ {0.0} {i.hn} {885.CA} 58.76363 1.06394 1.90093 ++ {0.0} {i-1.ca} {886.N} 120.03629 0.50255 0.91692 ++ {0.0} {i.n} 0.0 9.2638 1 {} 0 97 {886.H} 7.17762 0.03745 0.05881 ++ {0.0} {i.hn} {885.CB} 29.95733 1.05840 1.36833 ++ {0.0} {i-1.cb} {886.N} 120.02996 0.48285 0.71811 ++ {0.0} {i.n} 0.0 3.1702 1 {} 0 98 {845.H} 6.68414 0.04219 0.09488 ++ {0.0} {i.hn} {844.CA} 53.19781 1.04124 1.80905 ++ {0.0} {i-1.ca} {845.N} 120.02431 0.49800 0.92843 ++ {0.0} {i.n} 0.0 11.9810 1 {} 0 99 {845.H} 6.68447 0.04194 0.10866 ++ {0.0} {i.hn} {844.CB} 41.12809 1.03554 1.89946 ++ {0.0} {i-1.cb} {845.N} 120.02245 0.49311 0.92049 ++ {0.0} {i.n} 0.0 12.1952 1 {} 0 100 {842.H} 9.43960 0.04308 0.10699 ++ {0.0} {i.hn} {841.ca} 44.62341 1.06031 1.88883 ++ {0.0} {i-1.cb,ca} {842.N} 118.99170 0.47590 0.88454 ++ {0.0} {i.n} 0.0 11.5000 1 {} 0 101 {801.H} 9.17474 0.05149 0.10158 ++ {0.0} {i.hn} {800.CA} 55.19731 0.97632 1.45603 ++ {0.0} {i-1.ca} {801.N} 119.00465 0.50032 0.80806 ++ {0.0} {i.n} 0.0 4.2231 1 {} 0 102 {801.H} 9.17700 0.04921 0.06922 ++ {0.0} {i.hn} {800.CB} 31.95089 1.13532 1.46739 ++ {0.0} {i-1.cb} {801.N} 119.00837 0.50332 0.74480 ++ {0.0} {i.n} 0.0 3.1247 1 {} 0 103 {869.H} 8.89912 0.04294 0.07908 ++ {0.0} {i.hn} {868.CB} 67.68528 1.11185 1.60563 ++ {0.0} {i-1.cb} {869.N} 118.53782 0.48157 0.79472 ++ {0.0} {i.n} 0.0 4.6481 1 {} 0 104 {849.H} 8.83886 0.03704 0.08955 ++ {0.0} {i.hn} {848.CB} 63.20585 1.04272 1.82913 ++ {0.0} {i-1.cb,ca} {849.N} 117.96645 0.48738 0.88322 ++ {0.0} {i.n} 0.0 8.6560 1 {} 0 105 {849.H} 8.83899 0.05407 0.11021 ++ {0.0} {i.hn} {848.ca} 61.36354 1.20188 1.71697 ++ {0.0} {i-1.ca,cb} {849.N} 117.95657 0.50089 0.92721 ++ {0.0} {i.n} 0.0 10.9200 1 {} 0 106 {869.H} 8.89999 0.04332 0.09135 ++ {0.0} {i.hn} {868.ca} 55.33897 0.98186 1.58963 ++ {0.0} {i-1.ca} {869.N} 118.53889 0.51692 0.90255 ++ {0.0} {i.n} 0.0 6.4000 1 {} 0 107 {870.H} 9.04467 0.03861 0.07644 ++ {0.0} {i.hn} {869.ca} 53.37508 0.97095 1.45862 ++ {0.0} {i-1.ca} {870.N} 119.13468 0.48570 0.78525 ++ {0.0} {i.n} 0.0 4.2413 1 {} 0 108 {862.H} 8.95487 0.03569 0.05572 ++ {0.0} {i.hn} {861.CA} 53.74616 1.08157 1.47076 ++ {0.0} {i-1.ca} {862.N} 117.56000 0.48338 0.72070 ++ {0.0} {i.n} 0.0 3.1935 1 {} 0 109 {870.H} 9.04151 0.03882 0.04763 ++ {0.0} {i.hn} {869.CB} 29.23848 1.04810 1.23905 ++ {0.0} {i-1.cb} {870.N} 119.12331 0.42449 0.53781 ++ {0.0} {i.n} 0.0 2.2175 1 {} 0 110 {887.H} 8.40801 0.03681 0.09423 ++ {0.0} {i.hn} {886.CA} 59.41471 0.95554 1.62770 ++ {0.0} {i-1.ca} {887.N} 119.01297 0.48586 0.86824 ++ {0.0} {i.n} 0.0 7.6319 1 {} 0 111 {791.H} 8.35422 0.05589 0.14166 ++ {0.0} {i.hn} {790.CA} 58.01558 0.99531 1.92283 ++ {0.0} {i-1.ca} {791.N} 118.02411 0.52721 1.15820 ++ {0.0} {i.n} 0.0 18.7206 1 {} 0 112 {887.H} 8.40894 0.03244 0.04511 ++ {0.0} {i.hn} {886.CB} 41.71757 0.98630 1.26001 ++ {0.0} {i-1.cb} {887.N} 118.95033 0.48194 0.65933 ++ {0.0} {i.n} 0.0 2.5724 1 {} 0 113 {791.H} 8.35251 0.05823 0.12680 ++ {0.0} {i.hn} {790.CB} 41.80912 1.20818 1.96768 ++ {0.0} {i-1.cb} {791.N} 118.01746 0.52689 0.97822 ++ {0.0} {i.n} 0.0 11.3350 1 {} 0 114 {871.H} 8.23249 0.03961 0.06132 ++ {0.0} {i.hn} {870.cb} 68.29792 0.98823 1.50895 ++ {0.0} {i-1.cb,ca} {871.N} 117.99523 0.46765 0.72899 ++ {0.0} {i.n} 0.0 3.6848 1 {} 0 115 {871.H} 8.23268 0.03995 0.08621 ++ {0.0} {i.hn} {870.CA} 65.19156 0.98757 1.64478 ++ {0.0} {i-1.ca,cb} {871.N} 118.00731 0.50580 0.91242 ++ {0.0} {i.n} 0.0 8.2906 1 {} 0 116 {825.H} 8.30249 0.03944 0.09232 ++ {0.0} {i.hn} {824.ca} 61.06049 1.11817 1.91054 ++ {0.0} {i-1.ca} {825.N} 118.00977 0.49507 0.91734 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 117 {816.H} 8.03489 0.03996 0.11668 ++ {0.0} {i.hn} {815.ca} 60.56895 1.00780 1.71232 ++ {0.0} {i-1.ca} {816.N} 117.94010 0.47827 0.86073 ++ {0.0} {i.n} 0.0 8.1145 1 {} 0 118 {813.H} 8.09623 0.04504 0.12234 ++ {0.0} {i.hn} {812.CA} 63.02903 1.12662 1.87193 ++ {0.0} {i-1.ca} {813.N} 117.46145 0.50604 0.92288 ++ {0.0} {i.n} 0.0 9.2213 1 {} 0 119 {816.H} 8.03520 0.03668 0.05615 ++ {0.0} {i.hn} {815.CB} 38.07419 1.03620 1.43791 ++ {0.0} {i-1.cb} {816.N} 117.89963 0.51082 0.76861 ++ {0.0} {i.n} 0.0 3.2816 1 {} 0 120 {813.H} 8.09407 0.05177 0.08602 ++ {0.0} {i.hn} {812.cb} 38.36205 1.01816 1.39524 ++ {0.0} {i-1.cb} {813.N} 117.44807 0.47683 0.71711 ++ {0.0} {i.n} 0.0 3.2768 1 {} 0 121 {825.H} 8.30415 0.03436 0.05362 ++ {0.0} {i.hn} {824.cb} 30.72302 1.02883 1.50192 ++ {0.0} {i-1.cb} {825.N} 118.00407 0.50107 0.77290 ++ {0.0} {i.n} 0.0 3.5531 1 {} 0 122 {867.H} 8.14839 0.05676 0.06516 ++ {0.0} {i.hn} {866.CB} 32.48068 1.12766 1.42725 ++ {0.0} {i-1.cb} {867.N} 117.77191 0.51236 0.67088 ++ {0.0} {i.n} 0.0 2.3539 1 {} 0 123 {817.H} 7.82100 0.04686 0.09727 ++ {0.0} {i.hn} {816.ca} 66.57534 1.03776 1.84739 ++ {0.0} {i-1.ca} {817.N} 117.50792 0.49387 0.91066 ++ {0.0} {i.n} 0.0 10.4167 1 {} 0 124 {896.H} 7.77011 0.03417 0.08635 ++ {0.0} {i.hn} {895.ca} 57.71903 1.00677 1.83588 ++ {0.0} {i-1.ca} {896.N} 119.05256 0.49662 0.94404 ++ {0.0} {i.n} 0.0 16.4085 1 {} 0 125 {818.H} 7.82900 0.03529 0.11190 ++ {0.0} {i.hn} {817.ca} 59.20588 1.08035 1.89140 ++ {0.0} {i-1.ca} {818.N} 118.33560 0.48401 0.88783 ++ {0.0} {i.n} 0.0 9.8112 1 {} 0 126 {795.H} 7.89530 0.04346 0.07965 ++ {0.0} {i.hn} {794.CA} 59.00309 1.36308 1.94725 ++ {0.0} {i-1.ca} {795.N} 117.99741 0.53740 1.20909 ++ {0.0} {i.n} 0.0 15.8725 1 {} 0 127 {892.H} 7.68452 0.04467 0.09771 ++ {0.0} {i.hn} {891.CA} 58.41212 1.15051 1.93252 ++ {0.0} {i-1.ca} {892.N} 118.01133 0.49286 0.92779 ++ {0.0} {i.n} 0.0 13.8307 1 {} 0 128 {873.H} 7.88129 0.03913 0.07329 ++ {0.0} {i.hn} {872.ca} 55.17063 1.02733 1.60743 ++ {0.0} {i-1.ca} {873.N} 117.42682 0.48608 0.84301 ++ {0.0} {i.n} 0.0 6.1182 1 {} 0 129 {892.H} 7.68459 0.04480 0.08639 ++ {0.0} {i.hn} {891.CB} 41.15938 1.02137 1.64003 ++ {0.0} {i-1.cb} {892.N} 118.00880 0.50118 0.88636 ++ {0.0} {i.n} 0.0 7.0237 1 {} 0 130 {873.H} 7.88174 0.05159 0.08723 ++ {0.0} {i.hn} {872.cb} 41.07800 1.08696 1.58317 ++ {0.0} {i-1.cb} {873.N} 117.42068 0.47458 0.78142 ++ {0.0} {i.n} 0.0 4.5995 1 {} 0 131 {810.H} 7.60860 0.03661 0.03408 ++ {0.0} {i.hn} {809.CB} 34.06036 0.94653 0.89309 ++ {0.0} {i-1.cb} {810.N} 119.14281 0.37943 0.35388 ++ {0.0} {i.n} 0.0 1.5230 1 {} 0 132 {818.H} 7.82971 0.03906 0.08157 ++ {0.0} {i.hn} {817.CB} 32.65251 1.14791 1.68235 ++ {0.0} {i-1.cb} {818.N} 118.37659 0.46511 0.78691 ++ {0.0} {i.n} 0.0 5.2756 1 {} 0 133 {810.H} 7.61005 0.03549 0.07603 ++ {0.0} {i.hn} {809.ca} 59.92296 1.06441 1.83076 ++ {0.0} {i-1.ca} {810.N} 119.04190 0.48185 0.86706 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 134 {795.H} 7.89725 0.03998 0.08793 ++ {0.0} {i.hn} {794.CB} 29.05563 1.64837 2.35481 ++ {0.0} {i-1.cb} {795.N} 118.00031 0.51478 0.90049 ++ {0.0} {i.n} 0.0 6.4831 1 {} 0 135 {817.H} 7.82105 0.03866 0.06072 ++ {0.0} {i.hn} {816.CB} 31.37183 0.98629 1.35121 ++ {0.0} {i-1.cb} {817.N} 117.51969 0.45204 0.64989 ++ {0.0} {i.n} 0.0 2.8908 1 {} 0 136 {881.H} 9.14347 0.05406 0.10645 ++ {0.0} {i.hn} {880.ca} 59.39785 1.06060 1.66731 ++ {0.0} {i-1.ca} {881.N} 115.98707 0.46543 0.81023 ++ {0.0} {i.n} 0.0 6.2715 1 {} 0 137 {881.H} 9.14248 0.05297 0.07998 ++ {0.0} {i.hn} {880.CB} 39.54641 1.12730 1.52210 ++ {0.0} {i-1.cb} {881.N} 116.00989 0.52395 0.77428 ++ {0.0} {i.n} 0.0 3.1128 1 {} 0 138 {821.H} 8.80852 0.03735 0.08781 ++ {0.0} {i.hn} {820.ca} 52.41356 1.00164 1.66643 ++ {0.0} {i-1.ca} {821.N} 116.15282 0.50842 0.87578 ++ {0.0} {i.n} 0.0 5.8590 1 {} 0 139 {821.H} 8.80897 0.03845 0.06226 ++ {0.0} {i.hn} {820.CB} 41.93036 1.05424 1.46995 ++ {0.0} {i-1.cb} {821.N} 116.22122 0.52108 0.79367 ++ {0.0} {i.n} 0.0 3.4087 1 {} 0 140 {884.H} 8.38313 0.03649 0.10401 ++ {0.0} {i.hn} {883.ca} 61.58706 1.02595 1.75014 ++ {0.0} {i-1.ca} {884.N} 115.50784 0.50472 0.93036 ++ {0.0} {i.n} 0.0 10.3764 1 {} 0 141 {868.H} 8.59585 0.04685 0.11733 ++ {0.0} {i.hn} {867.ca} 54.74990 1.04110 1.76819 ++ {0.0} {i-1.ca} {868.N} 115.44764 0.48164 0.89166 ++ {0.0} {i.n} 0.0 10.9332 1 {} 0 142 {848.H} 8.58013 0.05289 0.20791 ++ {0.0} {i.hn} {847.ca} 43.72540 1.04213 1.86719 ++ {0.0} {i-1.cb,ca} {848.N} 116.01883 0.50720 0.97075 ++ {0.0} {i.n} 0.0 18.8838 1 {} 0 143 {884.H} 8.38275 0.03843 0.06587 ++ {0.0} {i.hn} {883.CB} 37.48120 0.97764 1.45114 ++ {0.0} {i-1.cb} {884.N} 115.49385 0.48152 0.77495 ++ {0.0} {i.n} 0.0 4.1614 1 {} 0 144 {868.H} 8.59569 0.04402 0.09041 ++ {0.0} {i.hn} {867.CB} 34.05146 1.12586 1.76524 ++ {0.0} {i-1.cb} {868.N} 115.43788 0.50746 0.87729 ++ {0.0} {i.n} 0.0 5.9936 1 {} 0 145 {835.H} 8.17255 0.03945 0.07836 ++ {0.0} {i.hn} {834.cb} 69.94574 1.12456 1.74154 ++ {0.0} {i-1.cb} {835.N} 116.60903 0.49487 0.82178 ++ {0.0} {i.n} 0.0 4.7894 1 {} 0 146 {835.H} 8.17191 0.03966 0.11006 ++ {0.0} {i.hn} {834.ca} 59.63682 1.07910 1.83608 ++ {0.0} {i-1.ca} {835.N} 116.59602 0.51128 0.93074 ++ {0.0} {i.n} 0.0 9.0516 1 {} 0 147 {888.H} 7.64115 0.03989 0.10997 ++ {0.0} {i.hn} {887.CA} 58.84698 1.03069 1.91742 ++ {0.0} {i-1.ca} {888.N} 116.99030 0.47630 0.89342 ++ {0.0} {i.n} 0.0 13.0854 1 {} 0 148 {888.H} 7.64130 0.04638 0.08132 ++ {0.0} {i.hn} {887.CB} 32.19530 1.06236 1.59902 ++ {0.0} {i-1.cb} {888.N} 117.00591 0.50275 0.84317 ++ {0.0} {i.n} 0.0 5.0346 1 {} 0 149 {820.H} 7.44218 0.05607 0.10333 ++ {0.0} {i.hn} {819.CA} 61.50701 1.17982 1.92083 ++ {0.0} {i-1.ca} {820.N} 115.55681 0.51646 0.93237 ++ {0.0} {i.n} 0.0 8.3505 1 {} 0 150 {872.H} 7.30608 0.05761 0.10528 ++ {0.0} {i.hn} {871.ca} 60.10771 1.03563 1.86448 ++ {0.0} {i-1.ca} {872.N} 115.52415 0.49544 0.90050 ++ {0.0} {i.n} 0.0 8.9105 1 {} 0 151 {820.H} 7.44395 0.03542 0.05030 ++ {0.0} {i.hn} {819.CB} 38.33198 0.88192 1.16803 ++ {0.0} {i-1.cb} {820.N} 115.55203 0.48617 0.68239 ++ {0.0} {i.n} 0.0 2.7257 1 {} 0 152 {872.H} 7.30592 0.05935 0.10252 ++ {0.0} {i.hn} {871.CB} 26.88981 1.09694 1.76125 ++ {0.0} {i-1.cb} {872.N} 115.52243 0.48766 0.83405 ++ {0.0} {i.n} 0.0 5.6116 1 {} 0 153 {796.H} 7.16925 0.05728 0.11192 ++ {0.0} {i.hn} {795.ca} 58.40200 1.09211 1.79087 ++ {0.0} {i-1.ca} {796.N} 115.30436 0.49413 0.87689 ++ {0.0} {i.n} 0.0 7.2128 1 {} 0 154 {796.H} 7.17149 0.04174 0.06535 ++ {0.0} {i.hn} {795.CB} 30.55478 1.04645 1.47511 ++ {0.0} {i-1.cb} {796.N} 115.32477 0.47520 0.72584 ++ {0.0} {i.n} 0.0 3.4399 1 {} 0 155 {809.H} 6.42016 0.05297 0.11246 ++ {0.0} {i.hn} {808.ca} 61.29371 1.06397 1.78374 ++ {0.0} {i-1.ca} {809.N} 116.50559 0.51281 0.91226 ++ {0.0} {i.n} 0.0 7.3539 1 {} 0 156 {809.H} 6.41885 0.03093 0.03871 ++ {0.0} {i.hn} {808.CB} 26.17161 1.00725 1.17883 ++ {0.0} {i-1.cb} {809.N} 116.49805 0.49643 0.61690 ++ {0.0} {i.n} 0.0 2.1465 1 {} 0 157 {831.H} 8.01392 0.04066 0.07887 ++ {0.0} {i.hn} {830.ca} 60.41854 1.03335 1.64823 ++ {0.0} {i-1.ca} {831.N} 114.68304 0.49533 0.84319 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 158 {834.H} 8.06330 0.04035 0.11891 ++ {0.0} {i.hn} {833.ca} 45.37320 0.99255 1.83855 ++ {0.0} {i-1.cb,ca} {834.N} 114.91556 0.48532 0.91181 ++ {0.0} {i.n} 0.0 13.4122 1 {} 0 159 {897.H} 7.78842 0.04030 0.10897 ++ {0.0} {i.hn} {896.ca} 56.97536 1.11138 1.99537 ++ {0.0} {i-1.ca} {897.N} 114.00274 0.50759 0.98975 ++ {0.0} {i.n} 0.0 32.4485 1 {} 0 160 {897.H} 7.78817 0.04063 0.09338 ++ {0.0} {i.hn} {896.CB} 29.63367 1.02349 1.83425 ++ {0.0} {i-1.cb} {897.N} 114.00626 0.50024 0.95276 ++ {0.0} {i.n} 0.0 17.0403 1 {} 0 161 {802.H} 7.44905 0.03536 0.09005 ++ {0.0} {i.hn} {801.ca} 58.12928 1.08504 1.84780 ++ {0.0} {i-1.ca} {802.N} 114.50012 0.49268 0.91429 ++ {0.0} {i.n} 0.0 11.2700 1 {} 0 162 {794.H} 7.43329 0.04609 0.10740 ++ {0.0} {i.hn} {793.CA} 58.18713 1.03922 1.75126 ++ {0.0} {i-1.ca} {794.N} 113.49973 0.50681 0.89244 ++ {0.0} {i.n} 0.0 6.7986 1 {} 0 163 {819.H} 7.25041 0.05349 0.13477 ++ {0.0} {i.hn} {818.ca} 58.49493 1.16793 2.01765 ++ {0.0} {i-1.ca} {819.N} 113.47704 0.48528 0.92679 ++ {0.0} {i.n} 0.0 18.0230 1 {} 0 164 {794.H} 7.43079 0.04175 0.05758 ++ {0.0} {i.hn} {793.CB} 30.10352 1.07888 1.32956 ++ {0.0} {i-1.cb} {794.N} 113.45722 0.45984 0.63075 ++ {0.0} {i.n} 0.0 2.5872 1 {} 0 165 {819.H} 7.25072 0.04112 0.09552 ++ {0.0} {i.hn} {818.CB} 30.62667 1.02444 1.68134 ++ {0.0} {i-1.cb} {819.N} 113.47865 0.47878 0.86954 ++ {0.0} {i.n} 0.0 8.8413 1 {} 0 166 {802.H} 7.44774 0.03829 0.07408 ++ {0.0} {i.hn} {801.CB} 27.46155 1.21034 1.92721 ++ {0.0} {i-1.cb} {802.N} 114.49366 0.47919 0.86727 ++ {0.0} {i.n} 0.0 8.5498 1 {} 0 167 {844.H} 7.14927 0.04338 0.17638 ++ {0.0} {i.hn} {843.CA} 55.26205 1.08929 1.94576 ++ {0.0} {i-1.ca} {844.N} 114.60104 0.50611 0.92815 ++ {0.0} {i.n} 0.0 9.7864 1 {} 0 168 {874.H} 7.09566 0.05575 0.07965 ++ {0.0} {i.hn} {873.CA} 54.86473 1.08833 1.68406 ++ {0.0} {i-1.ca} {874.N} 114.47986 0.48943 0.86498 ++ {0.0} {i.n} 0.0 6.9863 1 {} 0 169 {874.H} 7.09483 0.05363 0.11340 ++ {0.0} {i.hn} {873.CB} 37.58872 1.17980 1.87081 ++ {0.0} {i-1.cb} {874.N} 114.49249 0.49711 0.88754 ++ {0.0} {i.n} 0.0 7.5754 1 {} 0 170 {844.H} 7.15026 0.04737 0.08470 ++ {0.0} {i.hn} {843.CB} 18.05243 1.00591 1.64387 ++ {0.0} {i-1.cb} {844.N} 114.61400 0.52133 0.89551 ++ {0.0} {i.n} 0.0 5.7591 1 {} 0 171 {833.H} 8.55305 0.05023 0.07091 ++ {0.0} {i.hn} {832.CB} 72.14111 1.01220 1.40370 ++ {0.0} {i-1.cb} {833.N} 111.98902 0.49244 0.75837 ++ {0.0} {i.n} 0.0 3.5340 1 {} 0 172 {833.H} 8.55281 0.04190 0.10559 ++ {0.0} {i.hn} {832.ca} 61.67901 0.97325 1.70105 ++ {0.0} {i-1.ca} {833.N} 111.98902 0.49983 0.90984 ++ {0.0} {i.n} 0.0 9.0464 1 {} 0 173 {847.H} 8.60754 0.04489 0.10863 ++ {0.0} {i.hn} {846.CA} 53.97301 0.98985 1.83938 ++ {0.0} {i-1.ca} {847.N} 112.50420 0.47553 0.87540 ++ {0.0} {i.n} 0.0 10.2151 1 {} 0 174 {847.H} 8.60621 0.04924 0.08472 ++ {0.0} {i.hn} {846.CB} 34.42581 1.05999 1.71402 ++ {0.0} {i-1.cb} {847.N} 112.51829 0.45355 0.75900 ++ {0.0} {i.n} 0.0 4.9782 1 {} 0 175 {808.H} 7.66025 0.04819 0.11160 ++ {0.0} {i.hn} {807.ca} 59.46060 1.01428 1.81184 ++ {0.0} {i-1.ca} {808.N} 111.48252 0.48944 0.92128 ++ {0.0} {i.n} 0.0 13.8143 1 {} 0 176 {808.H} 7.66031 0.03657 0.07859 ++ {0.0} {i.hn} {807.CB} 30.93584 1.05836 1.66050 ++ {0.0} {i-1.cb} {808.N} 111.48258 0.46845 0.82224 ++ {0.0} {i.n} 0.0 6.6416 1 {} 0 177 {784.H} 8.61517 0.03247 0.18047 ++ {0.0} {i.hn} {783.CB} 63.99911 1.15024 1.64319 ++ {0.0} {i-1.cb} {784.N} 110.99805 0.50910 1.71099 ++ {0.0} {i.n} 0.0 92.6891 1 {} 0 178 {784.H} 8.61516 0.03245 0.19816 ++ {0.0} {i.hn} {783.CA} 58.49306 1.19248 1.70355 ++ {0.0} {i-1.ca} {784.N} 110.99787 0.55328 1.93069 ++ {0.0} {i.n} 0.0 124.5832 1 {} 0 179 {901.H} 8.45297 0.03046 0.13334 ++ {0.0} {i.hn} {900.ca} 57.93363 1.06852 2.12612 ++ {0.0} {i-1.ca} {901.N} 111.02166 0.50886 1.32694 ++ {0.0} {i.n} 0.0 62.4653 1 {} 0 180 {899.H} 8.38103 0.04396 0.14721 ++ {0.0} {i.hn} {898.ca} 57.06639 1.03999 2.14911 ++ {0.0} {i-1.ca} {899.N} 109.38334 0.49041 0.95991 ++ {0.0} {i.n} 0.0 38.1339 1 {} 0 181 {901.H} 8.45294 0.03019 0.11216 ++ {0.0} {i.hn} {900.CB} 39.55721 1.17674 2.10171 ++ {0.0} {i-1.cb} {901.N} 111.02165 0.50650 0.99323 ++ {0.0} {i.n} 0.0 41.6569 1 {} 0 182 {899.H} 8.38067 0.03863 0.11317 ++ {0.0} {i.hn} {898.CB} 30.08839 1.20122 2.02311 ++ {0.0} {i-1.cb} {899.N} 109.38248 0.48284 0.92600 ++ {0.0} {i.n} 0.0 19.7836 1 {} 0 183 {894.H} 7.74095 0.05063 0.09971 ++ {0.0} {i.hn} {893.CA} 54.76053 1.04403 1.79043 ++ {0.0} {i-1.ca} {894.N} 109.91806 0.49019 0.90346 ++ {0.0} {i.n} 0.0 10.3592 1 {} 0 184 {894.H} 7.74176 0.04668 0.08245 ++ {0.0} {i.hn} {893.CB} 18.17885 1.05644 1.67538 ++ {0.0} {i-1.cb} {894.N} 109.92151 0.47803 0.82677 ++ {0.0} {i.n} 0.0 6.0104 1 {} 0 185 {840.H} 8.61321 0.03557 0.09166 ++ {0.0} {i.hn} {839.ca} 65.62043 1.01222 1.87066 ++ {0.0} {i-1.ca} {840.N} 107.92793 0.47957 0.88579 ++ {0.0} {i.n} 0.0 10.6288 1 {} 0 186 {840.H} 8.61344 0.03465 0.06385 ++ {0.0} {i.hn} {839.CB} 31.48155 1.09856 1.60528 ++ {0.0} {i-1.cb} {840.N} 107.92759 0.47148 0.76299 ++ {0.0} {i.n} 0.0 4.2587 1 {} 0 187 {841.H} 7.90903 0.03696 0.13860 ++ {0.0} {i.hn} {840.CA} 44.47814 1.07369 2.06074 ++ {0.0} {i-1.cb,ca} {841.N} 108.00796 0.50396 0.96136 ++ {0.0} {i.n} 0.0 17.5932 1 {} 0 188 {850.H} 7.50009 0.04845 0.13445 ++ {0.0} {i.hn} {849.ca} 52.60850 1.11864 2.07567 ++ {0.0} {i-1.ca} {850.N} 107.96796 0.48924 0.95440 ++ {0.0} {i.n} 0.0 33.0317 1 {} 0 189 {850.H} 7.50006 0.04837 0.13550 ++ {0.0} {i.hn} {849.CB} 39.35539 1.21066 1.72952 ++ {0.0} {i-1.cb} {850.N} 107.96805 0.48579 0.95160 ++ {0.0} {i.n} 0.0 39.5383 1 {} 0 190 {860.H} 7.76011 0.05087 0.07296 ++ {0.0} {i.hn} {859.ca} 60.15927 1.00176 1.33842 ++ {0.0} {i-1.ca} {860.N} 107.07457 0.53642 0.77507 ++ {0.0} {i.n} 0.0 2.9284 1 {} 0 191 {832.H} 8.38429 0.03841 0.06612 ++ {0.0} {i.hn} {831.ca} 65.79054 1.00321 1.46204 ++ {0.0} {i-1.ca} {832.N} 103.03805 0.50781 0.81518 ++ {0.0} {i.n} 0.0 4.1182 1 {} 0 192 {805.H} 6.86432 0.05007 0.10734 ++ {0.0} {i.hn} {804.ca} 58.31488 1.04636 1.87703 ++ {0.0} {i-1.ca} {805.N} 99.80424 0.47995 0.86648 ++ {0.0} {i.n} 0.0 8.3516 1 {} 0 193 {805.H} 6.86355 0.05685 0.07813 ++ {0.0} {i.hn} {804.CB} 29.65451 1.08161 1.46982 ++ {0.0} {i-1.cb} {805.N} 99.78168 0.49504 0.73747 ++ {0.0} {i.n} 0.0 3.1857 1 {} 0 194 {859.H} 6.53558 0.04083 0.03794 ++ {0.0} {i.hn} {858.CB} 31.57656 1.06160 0.98716 ++ {0.0} {i-1.cb} {859.N} 125.48019 0.43674 0.39642 ++ {0.0} {i.n} 0.0 1.1905 1 {} 0 195 {900.H} 8.11747 0.02389 0.03414 ++ {0.0} {i.hn} {899.ca} 45.32980 1.08130 1.54472 ++ {0.0} {i-1.cb,ca} {900.N} 120.02348 0.52965 1.87014 ++ {0.0} {i.n} 0.0 115.1367 1 {} 0 196 {785.H} 8.23789 0.04807 0.10241 ++ {0.0} {i.hn} {784.ca} 45.36527 1.28070 1.82956 ++ {0.0} {i-1.cb,ca} {785.N} 120.01299 0.52337 0.74767 ++ {0.0} {i.n} 0.0 287.6517 1 {} 0 197 {885.H} 7.59897 0.03700 0.11375 ++ {0.0} {i.hn} {884.ca} 60.49279 1.09998 1.89676 ++ {0.0} {i-1.ca} {885.N} 119.92222 0.49390 0.91879 ++ {0.0} {i.n} 0.0 9.3071 1 {} 0 198 {806.H} 7.75522 0.04514 0.16295 ++ {0.0} {i.hn} {805.ca} 60.11943 1.03699 1.94665 ++ {0.0} {i-1.ca} {806.N} 120.02122 0.50593 0.96787 ++ {0.0} {i.n} 0.0 14.9603 1 {} 0 199 {896.H} 7.77014 0.03549 0.08143 ++ {0.0} {i.hn} {895.CB} 29.70465 1.06441 1.88834 ++ {0.0} {i-1.cb} {896.N} 119.04190 0.48185 0.88639 ++ {0.0} {i.n} 0.0 8.1049 1 {} 0 200 {867.H} 8.14816 0.03944 0.09995 ++ {0.0} {i.hn} {866.CA} 62.81481 1.11817 1.94685 ++ {0.0} {i-1.ca} {867.N} 118.00977 0.49507 0.93190 ++ {0.0} {i.n} 0.0 11.0538 1 {} 0 201 {862.H} 8.95857 0.05487 0.06377 ++ {0.0} {i.hn} {861.CB} 36.11728 1.06333 1.18944 ++ {0.0} {i-1.cb} {862.N} 117.53408 0.44292 0.52200 ++ {0.0} {i.n} 0.0 1.5831 1 {} 0 202 {863.H} 7.82936 0.09714 0.12379 ++ {0.0} {i.hn} {862.CA} 59.07362 1.18017 1.47401 ++ {0.0} {i-1.cb,ca} {863.N} 111.45013 0.98032 1.53969 ++ {0.0} {i.n} 0.0 0.9579 1 {} 0 203 {860.H} 7.75488 0.05252 0.05189 ++ {0.0} {i.hn} {859.CB} 36.07357 0.87878 0.87017 ++ {0.0} {i-1.cb} {860.N} 107.15208 0.43104 0.42568 ++ {0.0} {i.n} 0.0 1.0276 1 {} 0 204 {832.H} 8.39309 0.04617 0.05860 ++ {0.0} {i.hn} {831.cb} 33.19211 1.08349 1.42056 ++ {0.0} {i-1.cb} {832.N} 103.06208 0.42817 0.61365 ++ {0.0} {i.n} 0.0 1.4684 1 {} 0 205 {793.H} 7.73909 0.03705 0.04339 ++ {0.0} {i.hn} {792.CB} 42.65278 0.95815 1.09777 ++ {0.0} {i-1.cb} {793.N} 119.52828 0.56750 0.69215 ++ {0.0} {i.n} 0.0 1.6665 1 {} 0 206 {831.H} 8.01392 0.04066 0.08643 ++ {0.0} {i.hn} {830.CB} 39.44807 1.03335 1.71300 ++ {0.0} {i-1.cb} {831.N} 114.68304 0.49533 0.87269 ++ {0.0} {i.n} 0.0 5.4603 1 {} 0 207 {882.H} 7.38268 0.03739 0.05138 ++ {0.0} {i.hn} {881.CA} 57.00351 1.11490 1.43995 ++ {0.0} {i-1.ca} {882.N} 112.60272 0.57928 0.81246 ++ {0.0} {i.n} 0.0 10.3790 0 {} 0 208 {882.H} 7.38234 0.04114 0.04062 ++ {0.0} {i.hn} {881.CB} 34.00136 1.16039 1.14881 ++ {0.0} {i-1.cb} {882.N} 112.60454 0.60688 0.59785 ++ {0.0} {i.n} 0.0 6.1101 0 {} 0 209 {863.H} 7.83520 0.04479 0.03562 ++ {0.0} {i.hn} {862.CB} 29.25939 0.89157 0.77759 ++ {0.0} {i-1.cb} {863.N} 111.62440 0.32515 0.25700 ++ {0.0} {} 0.0 0.4404 0 {} 0 210 {891.H} 8.36422 0.05428 0.14126 ++ {0.0} {i.hn} {890.CA} 58.03558 1.09485 1.99649 ++ {0.0} {i-1.ca} {891.N} 118.02411 0.55611 1.09690 ++ {0.0} {i.n} 0.0 18.7206 0 {} 0 211 {891.H} 8.36251 0.05513 0.12608 ++ {0.0} {i.hn} {890.CB} 41.50912 1.16008 1.98188 ++ {0.0} {i-1.cb} {891.N} 118.01746 0.54066 1.01525 ++ {0.0} {i.n} 0.0 11.3350 0 {} 0 212 {827.H} 8.70978 0.04994 0.11133 ++ {0.0} {i.hn} {826.CB} 30.15530 1.08851 1.69424 ++ {0.0} {i-1.cb} {827.N} 123.03613 0.51975 0.87444 ++ {0.0} {i.n} 0.0 4.0950 0 {} 0 213 {827.H} 8.71376 0.02180 0.08405 ++ {0.0} {i.hn} {826.CA} 59.22612 1.16849 1.70370 ++ {0.0} {i-1.ca} {827.N} 123.02761 0.57714 0.92251 ++ {0.0} {i.n} 0.0 12.3528 0 {} 0 214 {865.H} 8.76763 0.04381 0.06258 ++ {0.0} {i.hn} {864.CB} 29.92432 1.12445 1.46291 ++ {0.0} {i-1.cb} {865.N} 123.02494 0.50185 0.71335 ++ {0.0} {i.n} 0.0 2.2478 0 {} 0 215 {865.H} 8.77341 0.05209 0.10688 ++ {0.0} {i.hn} {864.CA} 57.22722 1.22344 1.60043 ++ {0.0} {i-1.ca} {865.N} 123.02828 0.50092 0.85986 ++ {0.0} {i.n} 0.0 4.5879 0 {} 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H(N) . . 3061 Hz . . . . . . 27477 9 2 . . C 13 CA,CB . . 10856 Hz . . . . . . 27477 9 3 . . N 15 N . . 1950 Hz . . . . . . 27477 9 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $NMRView . . 27477 9 stop_ save_