######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 H N15 20191213_JR22_ghc_co_nh_S.nv 2101.41186523 6595.65917969 1399.99694824 599.607971191 599.607971191 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U H.L H.P H.W H.B H.E H.J H.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.03970 0.02469 0.02975 ++ {0.0} {} {} 10.18374 0.12672 0.05922 ++ {0.0} {} {} 130.69183 0.58189 0.27194 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0 1 {} 8.00861 0.04734 0.06763 ++ {0.0} {} {} 4.75989 0.13956 0.02435 ++ {0.0} {} {} 130.73070 0.33864 0.05909 ++ {0.0} {} 0.0 0.0209 0 {} 0 0 0 2 {} 7.63487 0.02242 0.00844 ++ {0.0} {} {} -0.54792 0.20333 0.08301 ++ {0.0} {} {} 129.27454 0.91241 0.34760 ++ {0.0} {} 0.0 0.0236 0 {} 0 0 0 3 {} 8.04682 0.02124 0.01435 ++ {0.0} {} {} 2.36470 0.15445 0.09176 ++ {0.0} {} {} 128.84328 0.58567 0.34796 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 4 {} 8.11244 0.03079 0.01096 ++ {0.0} {} {} 2.36338 0.16162 0.04701 ++ {0.0} {} {} 127.92652 0.62634 0.18219 ++ {0.0} {} 0.0 0.0223 0 {} 0 0 0 5 {} 8.03651 0.05489 0.09740 ++ {0.0} {} {} 3.21413 0.13175 0.29100 ++ {0.0} {} {} 126.90218 0.46871 0.95845 ++ {0.0} {} 0.0 0.1652 0 {} 0 0 0 6 {} 8.03194 0.04970 0.08169 ++ {0.0} {} {} 1.67777 0.12503 0.34570 ++ {0.0} {} {} 126.90094 0.48220 0.70907 ++ {0.0} {} 0.0 0.0721 0 {} 0 0 0 7 {} 8.01860 0.07735 0.07106 ++ {0.0} {} {} 4.33203 0.18843 0.16341 ++ {0.0} {} {} 126.86352 0.52773 0.45765 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 8 {} 7.90135 0.03617 0.05327 ++ {0.0} {} {44.HA} 4.35531 0.15641 0.28517 ++ {0.0} {} {} 126.50982 0.45745 0.76099 ++ {0.0} {} 0.0 0.1134 0 {} 0 0 0 9 {} 7.90200 0.03394 0.07160 ++ {0.0} {} {44.HD2} 3.23096 0.15589 0.32377 ++ {0.0} {} {} 126.48321 0.49045 1.43387 ++ {0.0} {} 0.0 0.5533 0 {} 0 0 0 10 {} 7.90138 0.03421 0.05966 ++ {0.0} {} {44.HG2} 1.72477 0.05987 0.30924 ++ {0.0} {} {} 126.48318 0.48207 1.13782 ++ {0.0} {} 0.0 0.2166 0 {} 0 0 0 11 {} 8.69880 0.03088 0.01960 ++ {0.0} {} {} 4.34675 0.16568 0.07258 ++ {0.0} {} {} 123.15570 0.54258 0.23769 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 12 {} 8.37808 0.03294 0.01929 ++ {0.0} {} {4.HA} 4.26457 0.16617 0.09939 ++ {0.0} {} {} 123.10895 0.77047 0.45669 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 13 {} 8.37227 0.03307 0.05246 ++ {0.0} {} {4.HD2} 3.17152 0.12310 0.19692 ++ {0.0} {} {} 123.11976 0.79678 1.30068 ++ {0.0} {} 0.0 0.0860 0 {} 0 0 0 14 {} 8.70094 0.03476 0.04260 ++ {0.0} {} {} 2.28682 0.18340 0.23693 ++ {0.0} {} {} 123.13550 0.70843 0.99637 ++ {0.0} {} 0.0 0.0560 0 {} 0 0 0 15 {} 8.37542 0.02616 0.02269 ++ {0.0} {} {4.HB2} 1.64580 0.26647 0.21805 ++ {0.0} {} {} 123.14190 0.72294 0.57253 ++ {0.0} {} 0.0 0.0316 0 {} 0 0 0 16 {} 8.58802 0.02335 0.00659 ++ {0.0} {} {} 2.26579 0.14639 0.04654 ++ {0.0} {} {} 122.73315 0.32585 0.22791 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 17 {} 8.29297 0.02474 0.02437 ++ {0.0} {} {} 1.91400 0.05729 0.12404 ++ {0.0} {} {} 122.65997 0.49756 0.48968 ++ {0.0} {} 0.0 0.0376 0 {} 0 0 0 18 {} 8.31548 0.03582 0.04403 ++ {0.0} {} {} 4.25318 0.15546 0.22009 ++ {0.0} {} {} 122.28126 0.52713 0.71079 ++ {0.0} {} 0.0 0.0586 0 {} 0 0 0 19 {} 8.38344 0.03400 0.05700 ++ {0.0} {} {27.HA} 3.89417 0.12016 0.23060 ++ {0.0} {} {} 122.39344 0.64741 1.16093 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0 20 {} 8.31449 0.04084 0.08470 ++ {0.0} {} {} 2.27817 0.16237 0.29089 ++ {0.0} {} {} 122.28347 0.54452 1.08540 ++ {0.0} {} 0.0 0.1222 0 {} 0 0 0 21 {} 8.38466 0.03422 0.05755 ++ {0.0} {} {27.HG21} 1.24557 0.15098 0.28620 ++ {0.0} {} {} 122.39494 0.67364 1.20092 ++ {0.0} {} 0.0 0.1345 0 {} 0 0 0 22 {} 8.27924 0.03682 0.05260 ++ {0.0} {} {} 2.29041 0.17940 0.29193 ++ {0.0} {} {} 122.07114 1.05454 1.52920 ++ {0.0} {} 0.0 0.1124 0 {} 0 0 0 23 {} 8.28426 0.03154 0.04224 ++ {0.0} {} {33.HA} 4.51492 0.16515 0.26819 ++ {0.0} {} {} 121.77676 0.53507 0.83770 ++ {0.0} {} 0.0 0.0770 0 {} 0 0 0 24 {} 8.43367 0.07329 0.10470 ++ {0.0} {} {} 4.26539 0.17957 0.20320 ++ {0.0} {} {} 121.55736 0.87041 0.96701 ++ {0.0} {} 0.0 0.0432 0 {} 0 0 0 25 {} 8.25652 0.08943 0.12775 ++ {0.0} {} {32.HA} 4.30489 0.13868 0.15527 ++ {0.0} {} {} 121.68455 0.57736 1.36013 ++ {0.0} {} 0.0 0.0433 0 {} 0 0 0 26 {} 8.25490 0.05394 0.08848 ++ {0.0} {} {32.HD2} 3.20142 0.12107 0.27536 ++ {0.0} {} {} 121.60486 0.57778 1.26518 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0 27 {} 8.61172 0.06653 0.06884 ++ {0.0} {} {} 2.35993 0.14428 0.15082 ++ {0.0} {} {} 121.61423 0.91603 0.96029 ++ {0.0} {} 0.0 0.0400 0 {} 0 0 0 28 {} 8.41964 0.09079 0.18337 ++ {0.0} {} {} 2.29539 0.16979 0.30184 ++ {0.0} {} {} 121.69473 1.13949 1.64151 ++ {0.0} {} 0.0 0.1105 0 {} 0 0 0 29 {} 8.47445 0.03665 0.02116 ++ {0.0} {} {} 1.65542 0.28408 0.12671 ++ {0.0} {} {} 121.71368 0.79989 0.36055 ++ {0.0} {} 0.0 0.0247 0 {} 0 0 0 30 {} 8.25165 0.03618 0.05438 ++ {0.0} {} {32.HG2} 1.70645 0.11107 0.34268 ++ {0.0} {} {} 121.58263 0.55381 0.94895 ++ {0.0} {} 0.0 0.0868 0 {} 0 0 0 31 {} 8.19467 0.03783 0.06218 ++ {0.0} {} {12.HA} 4.01540 0.14112 0.27905 ++ {0.0} {} {} 121.18841 0.48813 0.86704 ++ {0.0} {} 0.0 0.1139 0 {} 0 0 0 32 {} 8.36029 0.03598 0.14278 ++ {0.0} {} {} 3.23684 0.17094 0.32374 ++ {0.0} {} {} 121.38717 0.59736 1.45345 ++ {0.0} {} 0.0 0.2663 0 {} 0 0 0 33 {} 8.19429 0.03493 0.07500 ++ {0.0} {} {12.HB2} 2.45259 0.27606 0.39437 ++ {0.0} {} {} 121.16705 0.48371 1.11051 ++ {0.0} {} 0.0 0.2111 0 {} 0 0 0 34 {} 8.36002 0.03259 0.07134 ++ {0.0} {} {} 1.76704 0.17775 0.32556 ++ {0.0} {} {} 121.38392 0.56968 1.31309 ++ {0.0} {} 0.0 0.2243 0 {} 0 0 0 35 {} 7.78846 0.03776 0.06352 ++ {0.0} {} {25.HA} 4.05853 0.12582 0.24495 ++ {0.0} {} {} 120.84576 0.49707 0.88988 ++ {0.0} {} 0.0 0.1114 0 {} 0 0 0 36 {} 8.51960 0.03103 0.02927 ++ {0.0} {} {3.HD2} 3.89126 0.06899 0.14267 ++ {0.0} {} {} 120.88033 0.52170 0.49040 ++ {0.0} {} 0.0 0.0360 0 {} 0 0 0 37 {} 7.93767 0.01282 0.01261 ++ {0.0} {} {} 2.37537 0.23560 0.13073 ++ {0.0} {} {} 120.91602 0.60770 0.28341 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0 38 {} 7.78937 0.03719 0.07680 ++ {0.0} {} {25.HG2} 2.40291 0.11355 0.26098 ++ {0.0} {} {} 120.83434 0.47912 1.10811 ++ {0.0} {} 0.0 0.2493 0 {} 0 0 0 39 {} 8.51986 0.04693 0.07574 ++ {0.0} {} {3.HG2} 2.02412 0.18352 0.29796 ++ {0.0} {} {} 120.89295 0.55672 0.98992 ++ {0.0} {} 0.0 0.0929 0 {} 0 0 0 40 {} 8.36844 0.03682 0.06772 ++ {0.0} {} {43.HA} 4.37412 0.14950 0.33335 ++ {0.0} {} {} 120.58020 0.74323 1.35539 ++ {0.0} {} 0.0 0.1364 0 {} 0 0 0 41 {} 7.85781 0.03728 0.09086 ++ {0.0} {} {} 4.26182 0.16383 0.31214 ++ {0.0} {} {} 120.61711 0.62966 1.26607 ++ {0.0} {} 0.0 0.2369 0 {} 0 0 0 42 {} 8.23885 0.03993 0.07806 ++ {0.0} {} {34.HA} 4.17461 0.16763 0.28776 ++ {0.0} {} {} 120.43462 0.51737 1.06297 ++ {0.0} {} 0.0 0.1168 0 {} 0 0 0 43 {} 8.13927 0.03540 0.05056 ++ {0.0} {} {20.HA} 4.20509 0.12658 0.11701 ++ {0.0} {} {} 120.67849 0.63050 0.58281 ++ {0.0} {} 0.0 0.0355 0 {} 0 0 0 44 {} 8.39137 0.03368 0.05591 ++ {0.0} {} {29.HB2} 3.48532 0.16348 0.29326 ++ {0.0} {} {} 120.49790 0.49226 0.94624 ++ {0.0} {} 0.0 0.1347 0 {} 0 0 0 45 {} 8.47101 0.03837 0.07442 ++ {0.0} {} {33.HB3} 3.17060 0.23424 0.33462 ++ {0.0} {} {} 120.68887 0.53226 1.23735 ++ {0.0} {} 0.0 0.1793 0 {} 0 0 0 46 {} 8.37089 0.03722 0.09023 ++ {0.0} {} {43.HG2} 2.46417 0.17341 0.33527 ++ {0.0} {} {} 120.56205 0.62301 1.38851 ++ {0.0} {} 0.0 0.3286 0 {} 0 0 0 47 {} 7.85810 0.03758 0.09769 ++ {0.0} {} {} 2.36733 0.26792 0.38274 ++ {0.0} {} {} 120.62389 0.62520 1.33633 ++ {0.0} {} 0.0 0.3369 0 {} 0 0 0 48 {} 8.23912 0.03894 0.09967 ++ {0.0} {} {34.HG2} 2.32477 0.10612 0.22493 ++ {0.0} {} {} 120.44811 0.55125 1.79996 ++ {0.0} {} 0.0 0.2688 0 {} 0 0 0 49 {} 8.13800 0.02711 0.09197 ++ {0.0} {} {20.HG2} 2.27856 0.17225 0.28532 ++ {0.0} {} {} 120.67447 0.57814 1.04827 ++ {0.0} {} 0.0 0.0891 0 {} 0 0 0 50 {} 7.82253 0.03206 0.04372 ++ {0.0} {} {6.HB3} 1.77692 0.16431 0.26199 ++ {0.0} {} {} 120.45415 0.21485 0.71207 ++ {0.0} {} 0.0 0.0773 0 {} 0 0 0 51 {} 8.51442 0.03543 0.05985 ++ {0.0} {} {14.HA} 4.21594 0.11830 0.22620 ++ {0.0} {} {} 120.08829 0.51202 0.99855 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 52 {} 8.09183 0.03158 0.04414 ++ {0.0} {} {} 4.17828 0.15765 0.22656 ++ {0.0} {} {} 120.27429 0.59854 0.88864 ++ {0.0} {} 0.0 0.0649 0 {} 0 0 0 53 {} 8.08384 0.03061 0.03648 ++ {0.0} {} {} 3.82608 0.15152 0.19942 ++ {0.0} {} {} 120.07346 0.49539 0.64079 ++ {0.0} {} 0.0 0.0540 0 {} 0 0 0 54 {} 8.09144 0.03439 0.06790 ++ {0.0} {} {} 3.20591 0.12617 0.32189 ++ {0.0} {} {} 120.18853 0.63650 1.39899 ++ {0.0} {} 0.0 0.3322 0 {} 0 0 0 55 {} 7.82325 0.03443 0.06264 ++ {0.0} {} {6.HD2} 3.23763 0.16787 0.30689 ++ {0.0} {} {} 120.38647 0.44857 0.78502 ++ {0.0} {} 0.0 0.1527 0 {} 0 0 0 56 {} 8.51531 0.03468 0.07033 ++ {0.0} {} {14.HB2} 2.44770 0.13931 0.30898 ++ {0.0} {} {} 120.06426 0.45596 1.09503 ++ {0.0} {} 0.0 0.2960 0 {} 0 0 0 57 {} 8.09079 0.03391 0.05694 ++ {0.0} {} {} 1.99485 0.06607 0.31112 ++ {0.0} {} {} 120.20054 0.66382 1.26476 ++ {0.0} {} 0.0 0.1568 0 {} 0 0 0 58 {} 8.29556 0.03881 0.05743 ++ {0.0} {} {} 4.21380 0.14020 0.20029 ++ {0.0} {} {} 119.91113 0.69658 1.27527 ++ {0.0} {} 0.0 0.0987 0 {} 0 0 0 59 {} 8.29838 0.03594 0.07391 ++ {0.0} {} {} 2.46373 0.14387 0.45216 ++ {0.0} {} {} 119.91450 0.66745 1.32696 ++ {0.0} {} 0.0 0.1645 0 {} 0 0 0 60 {} 8.47953 0.03568 0.04419 ++ {0.0} {} {} 4.36028 0.15414 0.19964 ++ {0.0} {} {} 119.48971 0.69272 0.89572 ++ {0.0} {} 0.0 0.0520 0 {} 0 0 0 61 {} 8.41553 0.02413 0.03603 ++ {0.0} {} {} 4.28922 0.12157 0.17468 ++ {0.0} {} {} 119.42123 0.52927 0.76049 ++ {0.0} {} 0.0 0.0678 0 {} 0 0 0 62 {} 8.34913 0.03666 0.06820 ++ {0.0} {} {40.HA} 4.08621 0.15743 0.29842 ++ {0.0} {} {} 119.44338 0.55109 1.23758 ++ {0.0} {} 0.0 0.1730 0 {} 0 0 0 63 {} 8.42045 0.03419 0.04486 ++ {0.0} {} {} 3.89708 0.13053 0.17968 ++ {0.0} {} {} 119.41233 0.53332 0.73416 ++ {0.0} {} 0.0 0.0612 0 {} 0 0 0 64 {} 8.48097 0.02871 0.03307 ++ {0.0} {} {} 3.84689 0.14842 0.17461 ++ {0.0} {} {} 119.52551 0.73674 0.86357 ++ {0.0} {} 0.0 0.0463 0 {} 0 0 0 65 {} 8.01723 0.03427 0.05740 ++ {0.0} {} {11.HA} 3.84163 0.14773 0.30082 ++ {0.0} {} {} 119.41297 0.51872 1.18835 ++ {0.0} {} 0.0 0.1687 0 {} 0 0 0 66 {} 8.35061 0.03466 0.16690 ++ {0.0} {} {40.HG2} 2.45032 0.16733 0.32829 ++ {0.0} {} {} 119.44209 0.70631 1.57048 ++ {0.0} {} 0.0 0.4240 0 {} 0 0 0 67 {} 8.42366 0.01279 0.02838 ++ {0.0} {} {} 2.40003 0.13278 0.13440 ++ {0.0} {} {} 119.41332 0.55692 0.56371 ++ {0.0} {} 0.0 0.0386 0 {} 0 0 0 68 {} 8.48020 0.03648 0.05636 ++ {0.0} {} {} 2.02620 0.16797 0.28970 ++ {0.0} {} {} 119.48995 0.69766 1.12897 ++ {0.0} {} 0.0 0.0968 0 {} 0 0 0 69 {} 8.41916 0.03605 0.05283 ++ {0.0} {} {} 2.02836 0.19756 0.31149 ++ {0.0} {} {} 119.37359 0.46403 0.77405 ++ {0.0} {} 0.0 0.1150 0 {} 0 0 0 70 {} 8.01655 0.03402 0.07487 ++ {0.0} {} {11.HG2} 2.02500 0.14774 0.24845 ++ {0.0} {} {} 119.41265 0.51304 1.11005 ++ {0.0} {} 0.0 0.1582 0 {} 0 0 0 71 {} 8.01853 0.03526 0.06763 ++ {0.0} {} {11.HB2} 1.75895 0.13220 0.28120 ++ {0.0} {} {} 119.39812 0.50836 1.06388 ++ {0.0} {} 0.0 0.1499 0 {} 0 0 0 72 {} 7.82859 0.03351 0.05369 ++ {0.0} {} {} 1.75815 0.10691 0.34054 ++ {0.0} {} {} 119.48507 0.71187 1.36309 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0 73 {} 7.82967 0.03572 0.06459 ++ {0.0} {} {} 0.90388 0.15721 0.30929 ++ {0.0} {} {} 119.48546 0.63673 1.23702 ++ {0.0} {} 0.0 0.1919 0 {} 0 0 0 74 {} 7.79763 0.03265 0.05589 ++ {0.0} {} {17.HA} 4.59786 0.14885 0.27985 ++ {0.0} {} {} 119.06184 0.52907 1.03044 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 75 {} 7.81080 0.03551 0.06465 ++ {0.0} {} {8.HA} 4.15595 0.13144 0.29778 ++ {0.0} {} {} 119.18729 0.59430 1.23725 ++ {0.0} {} 0.0 0.1752 0 {} 0 0 0 76 {} 8.23129 0.03437 0.07349 ++ {0.0} {} {7.HA} 4.09702 0.15433 0.31810 ++ {0.0} {} {} 119.17974 0.65138 1.40737 ++ {0.0} {} 0.0 0.2976 0 {} 0 0 0 77 {} 7.97734 0.03284 0.05896 ++ {0.0} {} {35.HA} 4.07776 0.24634 0.34994 ++ {0.0} {} {} 119.11935 0.60952 1.20857 ++ {0.0} {} 0.0 0.1692 0 {} 0 0 0 78 {} 7.97218 0.03850 0.08236 ++ {0.0} {} {19.HD2} 3.23284 0.15866 0.31189 ++ {0.0} {} {} 119.16798 0.66383 1.31798 ++ {0.0} {} 0.0 0.3256 0 {} 0 0 0 79 {} 7.79668 0.03379 0.05846 ++ {0.0} {} {17.HB2} 3.05952 0.23242 0.33203 ++ {0.0} {} {} 119.06586 0.52737 1.13075 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0 80 {} 8.23064 0.03700 0.08231 ++ {0.0} {} {7.HG2} 2.55517 0.12534 0.39392 ++ {0.0} {} {} 119.18141 0.62507 1.30825 ++ {0.0} {} 0.0 0.3219 0 {} 0 0 0 81 {} 7.81110 0.03630 0.07004 ++ {0.0} {} {8.HG3} 2.32245 0.09667 0.34279 ++ {0.0} {} {} 119.17975 0.60917 1.27060 ++ {0.0} {} 0.0 0.2720 0 {} 0 0 0 82 {} 7.97151 0.03034 0.05496 ++ {0.0} {} {19.HB2} 1.92465 0.18491 0.26416 ++ {0.0} {} {} 119.17136 0.64814 1.20630 ++ {0.0} {} 0.0 0.1421 0 {} 0 0 0 83 {} 9.00976 0.02998 0.05025 ++ {0.0} {} {} 4.12148 0.11975 0.18835 ++ {0.0} {} {} 118.80576 0.68297 1.09564 ++ {0.0} {} 0.0 0.0893 0 {} 0 0 0 84 {} 7.87866 0.03575 0.06614 ++ {0.0} {} {} 4.02583 0.12584 0.28244 ++ {0.0} {} {} 118.80064 0.66046 1.22715 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0 85 {} 8.40458 0.03613 0.06331 ++ {0.0} {} {10.HB3} 3.48258 0.15333 0.27905 ++ {0.0} {} {} 118.84380 0.55893 1.11132 ++ {0.0} {} 0.0 0.1205 0 {} 0 0 0 86 {} 8.40431 0.03387 0.05283 ++ {0.0} {} {10.HB2} 3.08133 0.12613 0.23442 ++ {0.0} {} {} 118.83942 0.56143 1.07761 ++ {0.0} {} 0.0 0.1092 0 {} 0 0 0 87 {} 7.87987 0.03215 0.06170 ++ {0.0} {} {15.HB2} 2.50073 0.09462 0.35054 ++ {0.0} {} {} 118.79811 0.65780 1.24383 ++ {0.0} {} 0.0 0.2277 0 {} 0 0 0 88 {} 9.01234 0.03860 0.09414 ++ {0.0} {} {} 2.44077 0.12537 0.30464 ++ {0.0} {} {} 118.80564 0.65036 1.28421 ++ {0.0} {} 0.0 0.2884 0 {} 0 0 0 89 {} 7.98476 0.03135 0.07960 ++ {0.0} {} {39.HG2} 2.39388 0.16378 0.34293 ++ {0.0} {} {} 118.57233 0.61285 1.36307 ++ {0.0} {} 0.0 0.2843 0 {} 0 0 0 90 {} 8.07004 0.03500 0.04674 ++ {0.0} {} {} 2.71725 0.09575 0.25506 ++ {0.0} {} {} 117.54452 0.48250 0.68803 ++ {0.0} {} 0.0 0.0665 0 {} 0 0 0 91 {} 8.06691 0.02366 0.03302 ++ {0.0} {} {36.HG2} 1.44717 0.12563 0.18132 ++ {0.0} {} {} 117.57774 0.51664 0.74565 ++ {0.0} {} 0.0 0.0685 0 {} 0 0 0 92 {} 7.56501 0.03900 0.04744 ++ {0.0} {} {42.HA} 4.32616 0.13510 0.18048 ++ {0.0} {} {} 117.32021 0.67247 0.94629 ++ {0.0} {} 0.0 0.0575 0 {} 0 0 0 93 {} 8.06858 0.02872 0.05021 ++ {0.0} {} {36.HA} 4.24627 0.13953 0.25499 ++ {0.0} {} {} 117.39645 0.58592 1.05829 ++ {0.0} {} 0.0 0.0931 0 {} 0 0 0 94 {} 7.88458 0.03281 0.06208 ++ {0.0} {} {16.HA} 4.09443 0.15505 0.29317 ++ {0.0} {} {} 117.34661 0.66554 1.24602 ++ {0.0} {} 0.0 0.1713 0 {} 0 0 0 95 {} 8.25537 0.03337 0.05562 ++ {0.0} {} {26.HA} 3.82709 0.15569 0.27252 ++ {0.0} {} {} 117.28106 0.54482 0.99627 ++ {0.0} {} 0.0 0.1041 0 {} 0 0 0 96 {} 8.06792 0.02717 0.05608 ++ {0.0} {} {36.HD2} 3.23769 0.16784 0.31734 ++ {0.0} {} {} 117.34784 0.65822 1.25800 ++ {0.0} {} 0.0 0.2043 0 {} 0 0 0 97 {} 7.56340 0.03695 0.07891 ++ {0.0} {} {42.HD2} 3.23087 0.15725 0.31202 ++ {0.0} {} {} 117.32599 0.64282 1.30990 ++ {0.0} {} 0.0 0.3079 0 {} 0 0 0 98 {} 8.25742 0.03409 0.06487 ++ {0.0} {} {26.HG2} 2.45766 0.16345 0.25705 ++ {0.0} {} {} 117.28616 0.56651 1.19608 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0 99 {} 7.88412 0.03334 0.08764 ++ {0.0} {} {16.HB2} 2.49687 0.12396 0.29825 ++ {0.0} {} {} 117.34774 0.67793 1.33819 ++ {0.0} {} 0.0 0.3362 0 {} 0 0 0 100 {} 8.25677 0.02954 0.05504 ++ {0.0} {} {26.HB2} 2.20284 0.15868 0.25674 ++ {0.0} {} {} 117.28525 0.55491 1.12036 ++ {0.0} {} 0.0 0.1436 0 {} 0 0 0 101 {} 8.06743 0.02698 0.04462 ++ {0.0} {} {36.HB2} 1.90702 0.16004 0.48644 ++ {0.0} {} {} 117.41601 0.56595 0.98473 ++ {0.0} {} 0.0 0.0924 0 {} 0 0 0 102 {} 7.56156 0.02917 0.04757 ++ {0.0} {} {42.HG2} 1.78537 0.22606 0.35265 ++ {0.0} {} {} 117.32780 0.61481 1.08923 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0 103 {} 7.44344 0.03593 0.06167 ++ {0.0} {} {41.HA} 4.00467 0.16340 0.28856 ++ {0.0} {} {} 114.63908 0.46414 0.80857 ++ {0.0} {} 0.0 0.1330 0 {} 0 0 0 104 {} 7.44336 0.03689 0.07478 ++ {0.0} {} {41.HG2} 2.38651 0.14116 0.30875 ++ {0.0} {} {} 114.61069 0.48450 1.26581 ++ {0.0} {} 0.0 0.3007 0 {} 0 0 0 105 {} 7.61059 0.02562 0.01206 ++ {0.0} {} {} 4.23275 0.11626 0.06961 ++ {0.0} {} {} 111.84921 0.74883 0.44836 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 106 {} 7.52932 0.02810 0.04345 ++ {0.0} {} {} 4.16513 0.14657 0.25282 ++ {0.0} {} {} 111.96696 1.00074 1.37455 ++ {0.0} {} 0.0 0.0771 0 {} 0 0 0 107 {} 8.74512 0.05386 0.07523 ++ {0.0} {} {} 3.24769 0.12449 0.17675 ++ {0.0} {} {} 111.80350 0.45650 0.64813 ++ {0.0} {} 0.0 0.0658 0 {} 0 0 0 108 {} 7.52960 0.03622 0.04440 ++ {0.0} {} {} 2.34956 0.13682 0.21583 ++ {0.0} {} {} 111.92286 1.12020 1.54266 ++ {0.0} {} 0.0 0.0718 0 {} 0 0 0 109 {} 6.86250 0.03682 0.05260 ++ {0.0} {} {} 2.37159 0.15938 0.22701 ++ {0.0} {} {} 111.83643 0.87861 1.21730 ++ {0.0} {} 0.0 0.0616 0 {} 0 0 0 110 {} 8.74588 0.04425 0.04335 ++ {0.0} {} {} 1.77555 0.23220 0.22866 ++ {0.0} {} {} 111.79341 0.44710 0.43846 ++ {0.0} {} 0.0 0.0374 0 {} 0 0 0 111 {} 7.69220 0.02085 0.00579 ++ {0.0} {} {} 4.06554 0.12951 0.03664 ++ {0.0} {} {} 111.66245 0.73480 0.20787 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 112 {} 6.81973 0.03892 0.05405 ++ {0.0} {} {} 4.12417 0.16918 0.29999 ++ {0.0} {} {} 111.65108 1.05508 1.47019 ++ {0.0} {} 0.0 0.0804 0 {} 0 0 0 113 {} 6.82090 0.01735 0.05728 ++ {0.0} {} {} 2.39298 0.19989 0.30796 ++ {0.0} {} {} 111.64155 1.06004 1.48734 ++ {0.0} {} 0.0 0.0810 0 {} 0 0 0 114 {} 7.84501 0.04734 0.06763 ++ {0.0} {} {} -0.56613 0.13986 0.08043 ++ {0.0} {} {} 108.10743 0.39492 0.22711 ++ {0.0} {} 0.0 0.0268 0 {} 0 0 0 115 {} 7.55145 0.01823 0.02551 ++ {0.0} {} {} -0.57357 0.14686 0.09128 ++ {0.0} {} {} 107.95174 0.60953 0.37885 ++ {0.0} {} 0.0 0.0277 0 {} 0 0 0 116 {} 7.77893 0.03005 0.04393 ++ {0.0} {} {} -0.59998 0.06760 0.04861 ++ {0.0} {} {} 108.09276 1.29643 0.91592 ++ {0.0} {} 0.0 0.0298 0 {} 0 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 HN 2 . 2101.412 Hz . . . 4.778 . . 30871 1 2 . . N 15 N 1 . 1400 Hz . . . 119.150 . . 30871 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D NOESY' _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; 1H-13C NOESY. Includes both aliphatic and aromatic CH through multiple aliasing on 13C dimension. Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 hncacb.nv 2101.41186523 9650.18066406 1400.02099609 599.607971191 150.776992798 60.7649993896 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 N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 6.49345 0.02050 0.00138 ++ {0.0} {} {} 49.57879 0.84386 0.03916 ++ {0.0} {} {} 130.67320 0.62233 0.02888 ++ {0.0} {} 0.0 -0.0294 1 {} 0 0 0 1 {} 8.04326 0.01214 0.00026 ++ {0.0} {} {} 43.50120 0.54677 0.02588 ++ {0.0} {} {} 130.67427 0.99257 0.03328 ++ {0.0} {} 0.0 0.0290 1 {} 0 0 0 2 {} 8.21704 0.01821 0.00160 ++ {0.0} {} {} 33.13524 0.87869 0.07339 ++ {0.0} {} {} 130.72334 1.16574 0.17037 ++ {0.0} {} 0.0 -0.0300 1 {} 0 0 0 3 {} 8.05890 0.02845 0.00316 ++ {0.0} {} {} 33.10701 0.94112 0.15684 ++ {0.0} {} {} 130.80219 1.04251 0.17506 ++ {0.0} {} 0.0 -0.0313 1 {} 0 0 0 4 {} 8.09704 0.01229 0.00064 ++ {0.0} {} {} 70.77283 0.68247 0.03573 ++ {0.0} {} {} 130.22386 0.59992 0.03141 ++ {0.0} {} 0.0 -0.0295 1 {} 0 0 0 5 {} 8.13675 0.02195 0.00067 ++ {0.0} {} {} 64.12705 1.28226 0.03790 ++ {0.0} {} {} 130.15536 0.63383 0.01755 ++ {0.0} {} 0.0 -0.0291 1 {} 0 0 0 6 {} 8.15799 0.02152 0.00362 ++ {0.0} {} {} 53.16276 0.72208 0.13955 ++ {0.0} {} {} 130.36916 0.53888 0.10415 ++ {0.0} {} 0.0 -0.0318 1 {} 0 0 0 7 {} 8.79758 0.01793 0.00071 ++ {0.0} {} {} 43.56818 0.79299 0.03335 ++ {0.0} {} {} 130.36606 0.54981 0.02313 ++ {0.0} {} 0.0 0.0293 1 {} 0 0 0 8 {} 6.96948 0.01131 0.00210 ++ {0.0} {} {} 38.04911 0.84508 0.15727 ++ {0.0} {} {} 129.62027 0.86633 0.16023 ++ {0.0} {} 0.0 -0.0317 1 {} 0 0 0 9 {} 7.09689 0.01268 0.00235 ++ {0.0} {} {} 62.66442 1.05799 0.20147 ++ {0.0} {} {} 129.22737 0.65547 0.12127 ++ {0.0} {} 0.0 -0.0316 1 {} 0 0 0 10 {} 6.23480 0.01509 0.00164 ++ {0.0} {} {} 64.98380 0.76455 0.08342 ++ {0.0} {} {} 128.90340 0.59811 0.06526 ++ {0.0} {} 0.0 -0.0304 1 {} 0 0 0 11 {} 6.40955 0.01236 0.00056 ++ {0.0} {} {} 39.15853 0.83684 0.03807 ++ {0.0} {} {} 128.93248 0.52223 0.02376 ++ {0.0} {} 0.0 0.0294 1 {} 0 0 0 12 {} 6.81579 0.01188 0.00021 ++ {0.0} {} {} 20.62339 1.18222 0.02095 ++ {0.0} {} {} 127.46764 0.63836 0.01142 ++ {0.0} {} 0.0 -0.0290 1 {} 0 0 0 13 {} 8.00985 0.03089 0.12535 ++ {0.0} {i.h} {} 57.13208 0.91990 1.51249 ++ {0.0} {i.ca} {} 126.75601 0.61431 1.23811 ++ {0.0} {i.n} 0.0 0.2532 1 {} 0 0 0 14 {} 8.00447 0.08346 0.11922 ++ {0.0} {i.h} {} 30.23156 0.86732 1.80660 ++ {0.0} {i.cb} {} 126.73843 0.65148 1.23374 ++ {0.0} {i.n} 0.0 -0.2443 1 {} 0 0 0 15 {45.H} 7.90423 0.03564 0.07345 ++ {0.0} {i.h} {45.CA} 57.15345 1.06286 1.64483 ++ {0.0} {i.ca} {45.N} 126.48850 0.48636 1.45524 ++ {0.0} {i.n} 0.0 0.8732 1 {} 0 0 0 16 {45.H} 7.90375 0.03512 0.07191 ++ {0.0} {i.h} {45.CB} 30.20609 1.07352 1.89584 ++ {0.0} {i.cb} {45.N} 126.48730 0.47704 1.33697 ++ {0.0} {i.n} 0.0 -0.8666 1 {} 0 0 0 17 {} 7.95855 0.01858 0.00720 ++ {0.0} {} {} 37.20305 0.85054 0.32345 ++ {0.0} {} {} 124.89817 0.65455 0.24892 ++ {0.0} {} 0.0 -0.0354 1 {} 0 0 0 18 {} 7.79585 0.02082 0.00488 ++ {0.0} {} {} 54.97228 0.88436 0.15255 ++ {0.0} {} {} 124.62726 0.67866 0.11707 ++ {0.0} {} 0.0 -0.0314 1 {} 0 0 0 19 {} 7.98464 0.00870 0.00021 ++ {0.0} {} {} 43.59216 0.84684 0.02049 ++ {0.0} {} {} 123.48684 0.68108 0.01648 ++ {0.0} {} 0.0 -0.0291 1 {} 0 0 0 20 {5.H} 8.37778 0.04040 0.04331 ++ {0.0} {i.h} {5.CA} 52.25399 0.77157 0.84012 ++ {0.0} {i.ca} {5.N} 123.13355 0.70045 0.76268 ++ {0.0} {i.n} 0.0 0.0630 1 {} 0 0 0 21 {} 8.29056 0.03246 0.05331 ++ {0.0} {i.h} {} 60.49030 0.74973 1.27612 ++ {0.0} {i.ca} {} 122.62227 0.46885 0.72963 ++ {0.0} {i.n} 0.0 0.1294 1 {} 0 0 0 22 {} 7.28464 0.01741 0.00266 ++ {0.0} {} {} 39.35035 0.65318 0.09616 ++ {0.0} {} {} 122.73490 0.75442 0.11297 ++ {0.0} {} 0.0 0.0310 1 {} 0 0 0 23 {} 8.29167 0.03455 0.04852 ++ {0.0} {i.h} {} 38.13074 1.01083 1.40870 ++ {0.0} {i.cb} {} 122.61829 0.47357 0.66695 ++ {0.0} {i.n} 0.0 -0.0970 1 {} 0 0 0 24 {28.H} 8.38676 0.02995 0.03731 ++ {0.0} {i.h} {27.CB} 68.20541 0.92209 1.18655 ++ {0.0} {i-1.cb} {28.N} 122.38743 0.69548 0.91788 ++ {0.0} {i.n} 0.0 -0.0829 1 {} 0 0 0 25 {28.H} 8.38947 0.01899 0.02292 ++ {0.0} {i.h} {27.CA} 66.61945 0.97477 1.16304 ++ {0.0} {i-1.ca} {28.N} 122.39748 0.70708 0.87221 ++ {0.0} {i.n} 0.0 0.0743 1 {} 0 0 0 26 {28.H} 8.38637 0.03308 0.06445 ++ {0.0} {i.h} {} 57.75788 0.77494 1.80130 ++ {0.0} {i.ca} {28.N} 122.39570 0.66586 1.27829 ++ {0.0} {i.n} 0.0 0.3275 1 {} 0 0 0 27 {28.H} 8.38685 0.03004 0.05354 ++ {0.0} {i.h} {28.CB} 41.11913 0.91940 1.68130 ++ {0.0} {i.cb} {28.N} 122.40446 0.75681 1.36150 ++ {0.0} {i.n} 0.0 -0.2249 1 {} 0 0 0 28 {} 9.00531 0.01319 0.00145 ++ {0.0} {} {} 53.53367 0.62195 0.06826 ++ {0.0} {} {} 122.02214 0.66532 0.07302 ++ {0.0} {} 0.0 0.0304 1 {} 0 0 0 29 {} 9.09452 0.01345 0.00286 ++ {0.0} {} {} 35.13681 0.81517 0.17336 ++ {0.0} {} {} 121.92374 0.66054 0.14047 ++ {0.0} {} 0.0 -0.0321 1 {} 0 0 0 30 {} 8.21781 0.03717 0.04436 ++ {0.0} {i.h} {} 31.71812 0.99640 1.21203 ++ {0.0} {i,i-1.cb} {} 121.95251 0.69722 0.86413 ++ {0.0} {i.n} 0.0 -0.0724 -1 {} 0 0 0 31 {34.H} 8.28443 0.03251 0.06296 ++ {0.0} {i.h} {34.CA} 59.03393 0.76894 1.81453 ++ {0.0} {i.ca} {34.N} 121.83444 0.46396 1.09866 ++ {0.0} {i.n} 0.0 0.3820 1 {} 0 0 0 32 {} 8.46576 0.02630 0.03757 ++ {0.0} {} {} 56.54760 0.92083 1.16015 ++ {0.0} {} {} 121.66227 0.94346 1.11504 ++ {0.0} {} 0.0 0.0756 -1 {} 0 0 0 33 {} 8.43894 0.03682 0.05260 ++ {0.0} {} {} 52.09009 1.09743 1.62647 ++ {0.0} {} {} 121.56884 0.77817 1.24876 ++ {0.0} {} 0.0 0.1056 -1 {} 0 0 0 34 {34.H} 8.28337 0.03656 0.06597 ++ {0.0} {i.h} {33.CA} 56.58202 1.10055 1.76107 ++ {0.0} {i-1.ca} {34.N} 121.78174 0.81990 1.40550 ++ {0.0} {i.n} 0.0 0.1485 1 {} 0 0 0 35 {33.H} 8.25308 0.04438 0.05512 ++ {0.0} {i.h} {33.CA} 52.96672 0.70551 0.96254 ++ {0.0} {i.ca} {33.N} 121.59855 0.58493 0.80253 ++ {0.0} {i.n} 0.0 0.0903 1 {} 0 0 0 36 {33.H} 8.25217 0.02898 0.03600 ++ {0.0} {i.h} {32.CB} 30.73601 0.97971 1.35952 ++ {0.0} {i-1.cb} {33.N} 121.59180 0.58504 0.81405 ++ {0.0} {i.n} 0.0 -0.0918 1 {} 0 0 0 37 {34.H} 8.28406 0.03401 0.04131 ++ {0.0} {i.h} {33.CB} 36.32803 0.64952 0.90108 ++ {0.0} {i-1.cb} {34.N} 121.78298 0.55720 0.77301 ++ {0.0} {i.n} 0.0 -0.0937 1 {} 0 0 0 38 {34.H} 8.28455 0.03216 0.05743 ++ {0.0} {i.h} {34.CB} 29.28490 0.78721 1.73674 ++ {0.0} {i.cb} {34.N} 121.84112 0.48831 1.32652 ++ {0.0} {i.n} 0.0 -0.2438 1 {} 0 0 0 39 {13.H} 8.19803 0.03001 0.05899 ++ {0.0} {i.h} {13.CA} 60.24536 0.75084 1.75461 ++ {0.0} {i.ca} {13.N} 121.15954 0.47812 0.78790 ++ {0.0} {i.n} 0.0 0.1631 1 {} 0 0 0 40 {32.H} 8.36340 0.03788 0.09149 ++ {0.0} {i.h} {32.CA} 56.45599 0.87110 1.92300 ++ {0.0} {i.ca} {32.N} 121.29000 0.82160 1.55300 ++ {0.0} {i.n} 0.0 0.4714 1 {} 0 0 0 41 {} 7.85219 0.01710 0.00197 ++ {0.0} {} {} 56.14896 1.09554 0.11233 ++ {0.0} {} {} 121.46178 0.04647 0.00471 ++ {0.0} {} 0.0 -0.0302 -1 {} 0 0 0 42 {13.H} 8.19765 0.02560 0.03872 ++ {0.0} {i.h} {13.CB} 36.95219 0.70324 1.07613 ++ {0.0} {i.cb} {13.N} 121.18066 0.48094 0.73597 ++ {0.0} {i.n} 0.0 -0.1222 1 {} 0 0 0 43 {} 7.71647 0.02563 0.00190 ++ {0.0} {} {} 31.13131 0.90793 0.04269 ++ {0.0} {} {} 121.18123 0.49187 0.02312 ++ {0.0} {} 0.0 0.0294 1 {} 0 0 0 44 {32.H} 8.36196 0.03628 0.07401 ++ {0.0} {i.h} {32.CB} 30.74913 0.95839 1.36913 ++ {0.0} {i.cb} {32.N} 121.36215 1.06381 1.53806 ++ {0.0} {i.n} 0.0 -0.3266 1 {} 0 0 0 45 {13.H} 8.19600 0.03219 0.03263 ++ {0.0} {i.h} {12.CB} 28.07226 0.94218 0.95464 ++ {0.0} {i-1.cb} {13.N} 121.15567 0.47093 0.47716 ++ {0.0} {i.n} 0.0 -0.0582 1 {} 0 0 0 46 {} 8.52083 0.02787 0.02034 ++ {0.0} {} {} 62.98703 0.71264 0.43828 ++ {0.0} {} {} 120.89857 0.56854 0.34966 ++ {0.0} {} 0.0 0.0415 -1 {} 0 0 0 47 {26.H} 7.79089 0.04181 0.07272 ++ {0.0} {i.h} {26.CA} 59.85347 0.69574 1.52037 ++ {0.0} {i.ca} {26.N} 120.84064 0.49225 1.04184 ++ {0.0} {i.n} 0.0 0.2360 1 {} 0 0 0 48 {13.H} 8.18960 0.02292 0.02779 ++ {0.0} {i.h} {12.CA} 58.66031 0.93277 1.29662 ++ {0.0} {i-1.ca} {13.N} 121.16936 0.61037 0.77411 ++ {0.0} {i.n} 0.0 0.0785 1 {} 0 0 0 49 {} 8.52213 0.03312 0.03495 ++ {0.0} {} {} 55.94866 0.65221 0.72000 ++ {0.0} {} {} 120.91151 0.68731 0.75875 ++ {0.0} {} 0.0 0.0641 -1 {} 0 0 0 50 {} 8.52587 0.03277 0.02878 ++ {0.0} {} {} 30.97086 0.77078 0.65577 ++ {0.0} {} {} 120.89847 0.59461 0.50589 ++ {0.0} {} 0.0 -0.0500 -1 {} 0 0 0 51 {} 8.61138 0.01976 0.00130 ++ {0.0} {} {} 29.55225 0.77074 0.04647 ++ {0.0} {} {} 120.89809 0.60093 0.03623 ++ {0.0} {} 0.0 -0.0296 -1 {} 0 0 0 52 {26.H} 7.79217 0.04049 0.06482 ++ {0.0} {i.h} {26.CB} 28.84267 0.75571 1.55096 ++ {0.0} {i.cb} {26.N} 120.83336 0.48452 0.84027 ++ {0.0} {i.n} 0.0 -0.1697 1 {} 0 0 0 53 {30.H} 8.39590 0.03469 0.06746 ++ {0.0} {i.h} {29.CA} 60.14629 0.94754 1.84499 ++ {0.0} {i-1.ca} {30.N} 120.48704 0.49205 1.18968 ++ {0.0} {i.n} 0.0 0.4731 1 {} 0 0 0 54 {} 8.47214 0.03744 0.07418 ++ {0.0} {i.h} {} 59.19186 0.89902 1.77503 ++ {0.0} {i.ca} {} 120.70763 0.49963 1.30126 ++ {0.0} {i.n} 0.0 0.3529 1 {} 0 0 0 55 {35.H} 8.24270 0.03535 0.06995 ++ {0.0} {i.h} {35.CA} 58.13062 1.14496 1.75228 ++ {0.0} {i.ca} {35.N} 120.43146 0.45239 0.91189 ++ {0.0} {i.n} 0.0 0.3023 1 {} 0 0 0 56 {} 7.85895 0.03720 0.06891 ++ {0.0} {i.h} {} 56.15368 1.10594 1.78533 ++ {0.0} {i.ca} {} 120.60793 0.66873 1.33339 ++ {0.0} {i.n} 0.0 0.4997 1 {} 0 0 0 57 {21.H} 8.13614 0.03830 0.03788 ++ {0.0} {i.h} {} 39.00576 0.53337 1.14693 ++ {0.0} {i-1.ca} {21.N} 121.55524 0.57202 0.55723 ++ {0.0} {i.n} 0.0 0.0560 -1 {} 0 0 0 58 {} 8.02868 0.00907 0.00029 ++ {0.0} {} {} 47.11852 0.87201 0.02802 ++ {0.0} {} {} 120.63545 0.52713 0.01694 ++ {0.0} {} 0.0 -0.0292 -1 {} 0 0 0 59 {} 8.82291 0.01889 0.00346 ++ {0.0} {} {} 43.56213 0.80219 0.10259 ++ {0.0} {} {} 120.71207 0.53368 0.06825 ++ {0.0} {} 0.0 0.0307 1 {} 0 0 0 60 {} 8.47932 0.02534 0.02219 ++ {0.0} {i.h} {} 38.26096 0.74534 0.60906 ++ {0.0} {i-1.cb} {} 120.67323 0.55574 0.45412 ++ {0.0} {i.n} 0.0 -0.0485 1 {} 0 0 0 61 {30.H} 8.39304 0.02737 0.03468 ++ {0.0} {i.h} {29.CB} 35.41441 0.68435 0.94784 ++ {0.0} {i-1.cb} {30.N} 120.48289 0.54701 0.75763 ++ {0.0} {i.n} 0.0 -0.0934 1 {} 0 0 0 62 {} 7.86275 0.04391 0.11629 ++ {0.0} {i.h} {} 30.41295 1.03210 1.47443 ++ {0.0} {i.cb} {} 120.61094 0.65023 1.26928 ++ {0.0} {i.n} 0.0 -0.3628 1 {} 0 0 0 63 {30.H} 8.39162 0.03776 0.07132 ++ {0.0} {i.h} {30.CB} 29.76368 0.66454 2.08855 ++ {0.0} {i.cb} {30.N} 120.53218 0.80183 1.80688 ++ {0.0} {i.n} 0.0 -0.2179 1 {} 0 0 0 64 {} 7.82790 0.03587 0.07723 ++ {0.0} {} {} 29.67468 1.07333 1.53333 ++ {0.0} {} {} 120.41516 0.45002 0.87302 ++ {0.0} {} 0.0 -0.2824 -1 {} 0 0 0 65 {} 8.47330 0.03680 0.07234 ++ {0.0} {i.h} {} 29.02753 0.79935 1.69343 ++ {0.0} {i.cb} {} 120.70731 0.76731 1.54924 ++ {0.0} {i.n} 0.0 -0.2508 1 {} 0 0 0 66 {21.H} 8.14973 0.03682 0.05260 ++ {0.0} {i.h} {} 33.96527 1.08299 1.35660 ++ {0.0} {i-1.cb} {21.N} 120.61833 0.83060 0.95364 ++ {0.0} {i.n} 0.0 -0.0677 -1 {} 0 0 0 67 {35.H} 8.24188 0.03727 0.08472 ++ {0.0} {i.h} {35.CB} 28.66698 1.17493 1.82954 ++ {0.0} {i.cb} {35.N} 120.42307 0.46043 0.88981 ++ {0.0} {i.n} 0.0 -0.2512 1 {} 0 0 0 68 {} 7.83715 0.01752 0.00506 ++ {0.0} {} {} 60.24092 0.33401 0.09710 ++ {0.0} {} {} 120.32023 0.10192 0.02963 ++ {0.0} {} 0.0 -0.0336 -1 {} 0 0 0 69 {} 8.09572 0.03456 0.07341 ++ {0.0} {i.h} {} 59.08953 1.25146 1.78780 ++ {0.0} {i.ca} {} 120.17903 0.60339 1.41706 ++ {0.0} {i.n} 0.0 0.8804 1 {} 0 0 0 70 {15.H} 8.51514 0.03499 0.09360 ++ {0.0} {i.h} {} 58.69416 1.04946 1.81210 ++ {0.0} {i.ca} {15.N} 120.08712 0.49145 1.31192 ++ {0.0} {i.n} 0.0 0.5360 1 {} 0 0 0 71 {} 8.02493 0.02752 0.02077 ++ {0.0} {} {} 58.67971 0.95969 0.64353 ++ {0.0} {} {} 120.34824 0.10536 0.07065 ++ {0.0} {} 0.0 -0.0432 -1 {} 0 0 0 72 {} 7.82510 0.03253 0.05924 ++ {0.0} {} {} 58.82669 0.88320 2.06621 ++ {0.0} {} {} 120.38623 0.45577 1.14268 ++ {0.0} {} 0.0 0.3168 -1 {} 0 0 0 73 {} 8.09070 0.03489 0.07330 ++ {0.0} {i.h} {} 29.66081 0.98273 2.05728 ++ {0.0} {i.cb} {} 120.16582 0.59144 1.41571 ++ {0.0} {i.n} 0.0 -0.6535 1 {} 0 0 0 74 {15.H} 8.51569 0.03399 0.06774 ++ {0.0} {i.h} {15.CB} 28.28758 0.81880 1.84125 ++ {0.0} {i.cb} {15.N} 120.09886 0.49632 1.18140 ++ {0.0} {i.n} 0.0 -0.2804 1 {} 0 0 0 75 {} 8.30007 0.03703 0.06939 ++ {0.0} {i.h} {} 57.97923 1.09178 1.76352 ++ {0.0} {i-1.ca} {} 119.89529 0.66672 1.26943 ++ {0.0} {i.n} 0.0 0.2791 1 {} 0 0 0 76 {} 7.76634 0.01190 0.00362 ++ {0.0} {} {} 49.47678 0.99502 0.30174 ++ {0.0} {} {} 119.96886 0.07510 0.02283 ++ {0.0} {} 0.0 -0.0339 -1 {} 0 0 0 77 {} 8.30110 0.03774 0.06353 ++ {0.0} {i.h} {} 30.16600 0.78670 1.12400 ++ {0.0} {i.cb} {} 119.90000 0.69260 1.30700 ++ {0.0} {i.n} 0.0 -0.1979 1 {} 0 0 0 78 {} 8.30083 0.02913 0.04091 ++ {0.0} {i.h} {} 28.55686 1.02715 1.45799 ++ {0.0} {i-1.cb} {} 119.96243 0.56921 0.75498 ++ {0.0} {i.n} 0.0 -0.0852 1 {} 0 0 0 79 {} 8.42319 0.02910 0.04664 ++ {0.0} {i.h} {} 64.76283 0.74429 1.09741 ++ {0.0} {i-1.ca} {} 119.39263 0.51265 0.75587 ++ {0.0} {i.n} 0.0 0.1093 1 {} 0 0 0 80 {} 8.48372 0.02621 0.02708 ++ {0.0} {i.h} {} 63.50365 0.74654 0.78549 ++ {0.0} {i-1.ca} {} 119.51996 0.70520 0.74126 ++ {0.0} {i.n} 0.0 0.0606 1 {} 0 0 0 81 {} 7.83168 0.03448 0.06523 ++ {0.0} {} {} 60.06256 0.77250 1.69487 ++ {0.0} {} {} 119.49087 0.64471 1.26701 ++ {0.0} {} 0.0 0.3197 -1 {} 0 0 0 82 {41.H} 8.35180 0.03609 0.09769 ++ {0.0} {i.h} {40.CA} 58.43000 0.72230 1.81100 ++ {0.0} {i-1.ca} {41.N} 119.45000 0.55240 1.32300 ++ {0.0} {i.n} 0.0 0.4805 1 {} 0 0 0 83 {12.H} 8.02053 0.03141 0.11968 ++ {0.0} {i.h} {12.CA} 58.68152 0.97891 1.98249 ++ {0.0} {i.ca} {12.N} 119.40276 0.48890 1.23319 ++ {0.0} {i.n} 0.0 0.6269 1 {} 0 0 0 84 {} 7.89135 0.02719 0.02743 ++ {0.0} {} {} 55.76022 0.77319 0.78802 ++ {0.0} {} {} 119.64510 0.06637 0.06765 ++ {0.0} {} 0.0 -0.0585 -1 {} 0 0 0 85 {} 8.48057 0.03471 0.06327 ++ {0.0} {i.h} {} 56.55795 0.85817 1.72916 ++ {0.0} {i.ca} {} 119.51189 0.70938 1.23499 ++ {0.0} {i.n} 0.0 0.2028 1 {} 0 0 0 86 {} 8.48076 0.02638 0.01394 ++ {0.0} {i.h} {} 31.95786 0.63997 0.26302 ++ {0.0} {i-1.cb} {} 119.46116 0.56310 0.23143 ++ {0.0} {i.n} 0.0 -0.0361 1 {} 0 0 0 87 {} 8.42050 0.02897 0.03380 ++ {0.0} {i.h} {} 31.95423 0.68079 0.80828 ++ {0.0} {i-1.cb} {} 119.38200 0.47163 0.55996 ++ {0.0} {i.n} 0.0 -0.0706 1 {} 0 0 0 88 {} 8.48106 0.03699 0.07806 ++ {0.0} {i.h} {} 29.70616 0.98503 1.79399 ++ {0.0} {i.cb} {} 119.50302 0.72764 1.32451 ++ {0.0} {i.n} 0.0 -0.1869 1 {} 0 0 0 89 {41.H} 8.35170 0.03288 0.08368 ++ {0.0} {i.h} {40.CB} 28.43500 0.80950 1.84100 ++ {0.0} {i-1.cb} {41.N} 119.44000 0.55090 1.26100 ++ {0.0} {i.n} 0.0 -0.3062 1 {} 0 0 0 90 {} 8.42174 0.02986 0.09564 ++ {0.0} {i.h} {} 29.28779 1.03242 1.85478 ++ {0.0} {i.cb} {} 119.37734 0.52562 1.29886 ++ {0.0} {i.n} 0.0 -0.2827 1 {} 0 0 0 91 {12.H} 8.02051 0.03696 0.12170 ++ {0.0} {i.h} {11.CB} 27.97464 0.79268 2.00081 ++ {0.0} {i-1.cb} {12.N} 119.39112 0.50016 1.25019 ++ {0.0} {i.n} 0.0 -0.4263 1 {} 0 0 0 92 {} 8.41918 0.04476 0.08840 ++ {0.0} {i.h} {} 58.69832 1.04372 1.80395 ++ {0.0} {i.ca} {} 119.36811 0.87367 1.72786 ++ {0.0} {i.n} 0.0 0.4131 1 {} 0 0 0 93 {36.H} 7.97847 0.02944 0.07014 ++ {0.0} {i.h} {36.CA} 58.01957 0.37132 1.92176 ++ {0.0} {i.ca} {36.N} 119.06634 0.61019 1.37012 ++ {0.0} {i.n} 0.0 0.4872 1 {} 0 0 0 94 {9.H} 7.81586 0.04301 0.08286 ++ {0.0} {i.h} {9.CA} 57.44019 1.54895 2.21278 ++ {0.0} {i.ca} {9.N} 119.15233 0.70744 1.37769 ++ {0.0} {i.n} 0.0 0.5708 1 {} 0 0 0 95 {20.H} 7.97404 0.03589 0.07408 ++ {0.0} {i.h} {20.CA} 56.75409 0.39116 2.03653 ++ {0.0} {i.ca} {20.N} 119.16525 0.65413 1.30712 ++ {0.0} {i.n} 0.0 0.4996 1 {} 0 0 0 96 {18.H} 7.79921 0.02717 0.04065 ++ {0.0} {i.h} {17.CA} 55.35088 0.73674 1.28812 ++ {0.0} {i-1.ca} {18.N} 119.06039 0.53069 0.93105 ++ {0.0} {i.n} 0.0 0.1420 1 {} 0 0 0 97 {18.H} 7.79844 0.01163 0.03684 ++ {0.0} {i.h} {17.CB} 35.63843 0.97999 1.58302 ++ {0.0} {i-1.cb} {18.N} 119.05944 0.55344 0.97252 ++ {0.0} {i.n} 0.0 -0.1321 1 {} 0 0 0 98 {20.H} 7.97401 0.03655 0.07039 ++ {0.0} {i.h} {20.CB} 29.94476 0.83056 1.97453 ++ {0.0} {i.cb} {20.N} 119.15863 0.62333 1.22352 ++ {0.0} {i.n} 0.0 -0.3476 1 {} 0 0 0 99 {18.H} 7.79683 0.03758 0.06803 ++ {0.0} {i.h} {18.CB} 29.40928 1.73330 2.47614 ++ {0.0} {i.cb} {18.N} 119.09861 0.58554 1.34101 ++ {0.0} {i.n} 0.0 -0.3815 1 {} 0 0 0 100 {36.H} 7.97966 0.03682 0.05260 ++ {0.0} {i.h} {36.CB} 28.23671 0.81603 1.88492 ++ {0.0} {i.cb} {36.N} 119.00880 0.63492 1.33518 ++ {0.0} {i.n} 0.0 -0.3247 1 {} 0 0 0 101 {} 9.01660 0.04061 0.06235 ++ {0.0} {i.h} {} 58.94567 1.03124 1.47319 ++ {0.0} {i-1.ca} {} 118.81525 0.66035 1.11317 ++ {0.0} {i.n} 0.0 0.1390 1 {} 0 0 0 102 {16.H} 7.88146 0.03207 0.06866 ++ {0.0} {i.h} {16.CA} 58.53300 0.75996 1.83089 ++ {0.0} {i.ca} {16.N} 118.78634 0.63646 1.31204 ++ {0.0} {i.n} 0.0 0.6879 1 {} 0 0 0 103 {11.H} 8.40508 0.03662 0.04516 ++ {0.0} {i.h} {} 36.76790 0.73415 0.93077 ++ {0.0} {i-1.cb} {11.N} 118.83746 0.57100 0.72393 ++ {0.0} {i.n} 0.0 -0.0784 1 {} 0 0 0 104 {} 9.01026 0.04186 0.06664 ++ {0.0} {i.h} {} 28.62131 1.00274 1.58281 ++ {0.0} {i.cb} {} 118.82411 0.62199 1.07362 ++ {0.0} {i.n} 0.0 -0.1315 1 {} 0 0 0 105 {11.H} 8.40632 0.03295 0.06267 ++ {0.0} {i.h} {11.CB} 27.80049 0.75656 1.68789 ++ {0.0} {i.cb} {11.N} 118.84882 0.53802 1.14862 ++ {0.0} {i.n} 0.0 -0.2549 1 {} 0 0 0 106 {16.H} 7.88089 0.03099 0.05895 ++ {0.0} {i.h} {16.CB} 27.57550 1.12312 1.92463 ++ {0.0} {i.cb} {16.N} 118.79979 0.66653 1.30989 ++ {0.0} {i.n} 0.0 -0.4364 1 {} 0 0 0 107 {} 7.89160 0.03220 0.00329 ++ {0.0} {} {} 35.62199 0.93991 0.10175 ++ {0.0} {} {} 118.21148 0.05592 0.00605 ++ {0.0} {} 0.0 0.0304 1 {} 0 0 0 108 {} 8.07270 0.03118 0.05672 ++ {0.0} {i.h} {} 61.92528 1.14400 1.63500 ++ {0.0} {i-1.ca} {} 117.17356 0.46230 1.01100 ++ {0.0} {i.n} 0.0 0.3255 -1 {} 0 0 0 109 {} 8.07302 0.03338 0.05334 ++ {0.0} {i.h} {} 29.56868 0.82165 1.69406 ++ {0.0} {i-1.cb} {} 117.58069 0.44714 0.75294 ++ {0.0} {i.n} 0.0 -0.1816 1 {} 0 0 0 110 {27.H} 8.26005 0.03990 0.05668 ++ {0.0} {i.h} {27.CB} 68.11830 1.05687 1.52761 ++ {0.0} {i.cb} {27.N} 117.28281 0.53054 0.94156 ++ {0.0} {i.n} 0.0 -0.1536 1 {} 0 0 0 111 {27.H} 8.26042 0.03290 0.06072 ++ {0.0} {i.h} {27.CA} 66.59314 0.83432 1.37259 ++ {0.0} {i.ca} {27.N} 117.29261 0.62765 1.24797 ++ {0.0} {i.n} 0.0 0.2012 1 {} 0 0 0 112 {27.H} 8.25992 0.03150 0.03162 ++ {0.0} {i.h} {26.CA} 59.94774 0.64564 0.64801 ++ {0.0} {i-1.ca} {27.N} 117.32071 0.65025 0.65264 ++ {0.0} {i.n} 0.0 0.0576 1 {} 0 0 0 113 {17.H} 7.88761 0.02664 0.03846 ++ {0.0} {i.h} {16.CA} 58.47505 0.71676 1.06439 ++ {0.0} {i-1.ca} {17.N} 117.30357 0.70376 1.10109 ++ {0.0} {i.n} 0.0 0.1115 1 {} 0 0 0 114 {33.H} 8.06942 0.03202 0.06813 ++ {0.0} {i.h} {33.CA} 56.67067 0.97183 1.69361 ++ {0.0} {i.ca} {33.N} 117.34778 0.63611 1.29038 ++ {0.0} {i.n} 0.0 0.5111 1 {} 0 0 0 115 {17.H} 7.88682 0.03356 0.06456 ++ {0.0} {i.h} {17.CA} 55.43573 0.66319 1.64145 ++ {0.0} {i.ca} {17.N} 117.34748 0.63493 1.27533 ++ {0.0} {i.n} 0.0 0.4403 1 {} 0 0 0 116 {43.H} 7.56855 0.01074 0.01447 ++ {0.0} {i.h} {42.CA} 56.38581 0.85459 0.32362 ++ {0.0} {i-1.ca} {43.N} 117.39635 0.54312 0.20567 ++ {0.0} {i.n} 0.0 0.0354 1 {} 0 0 0 117 {43.H} 7.56579 0.03676 0.06966 ++ {0.0} {i.h} {43.CA} 54.78887 0.69437 1.75195 ++ {0.0} {i.ca} {43.N} 117.33855 0.65342 1.31861 ++ {0.0} {i.n} 0.0 0.4769 1 {} 0 0 0 118 {33.H} 8.06940 0.03227 0.06285 ++ {0.0} {i.h} {33.CB} 36.30395 0.73871 1.84495 ++ {0.0} {i.cb} {33.N} 117.34628 0.64786 1.29158 ++ {0.0} {i.n} 0.0 -0.4057 1 {} 0 0 0 119 {17.H} 7.88714 0.03285 0.06188 ++ {0.0} {i.h} {17.CB} 35.63773 0.96455 1.87398 ++ {0.0} {i.cb} {17.N} 117.35265 0.64122 1.29153 ++ {0.0} {i.n} 0.0 -0.4628 1 {} 0 0 0 120 {27.H} 8.25706 0.01405 0.00762 ++ {0.0} {i.h} {26.CB} 28.99834 0.77737 0.42171 ++ {0.0} {i-1.cb} {27.N} 117.31966 0.67706 0.36729 ++ {0.0} {i.n} 0.0 -0.0394 1 {} 0 0 0 121 {43.H} 7.56558 0.03682 0.06471 ++ {0.0} {i.h} {42.CB} 30.09078 0.73749 1.89104 ++ {0.0} {i-1.cb} {43.N} 117.33328 0.64389 1.24019 ++ {0.0} {i.n} 0.0 -0.3172 1 {} 0 0 0 122 {17.H} 7.88892 0.02061 0.02372 ++ {0.0} {i.h} {16.CB} 27.43648 0.74482 0.92104 ++ {0.0} {i-1.cb} {17.N} 117.37707 0.71018 0.89194 ++ {0.0} {i.n} 0.0 -0.0752 1 {} 0 0 0 123 {} 7.70918 0.01458 0.00116 ++ {0.0} {} {} 63.99690 0.71823 0.05736 ++ {0.0} {} {} 114.84026 0.62324 0.04977 ++ {0.0} {} 0.0 0.0299 1 {} 0 0 0 124 {} 6.80824 0.01013 0.00067 ++ {0.0} {} {} 63.14134 0.88394 0.05869 ++ {0.0} {} {} 114.74796 0.58796 0.03904 ++ {0.0} {} 0.0 -0.0297 1 {} 0 0 0 125 {42.H} 7.44551 0.03113 0.03730 ++ {0.0} {i.h} {} 58.12550 1.05832 1.70953 ++ {0.0} {i-1.ca} {42.N} 114.59848 0.49654 0.63993 ++ {0.0} {i.n} 0.0 0.0807 1 {} 0 0 0 126 {42.H} 7.44476 0.02940 0.05582 ++ {0.0} {i.h} {42.CA} 56.33327 0.68692 1.48937 ++ {0.0} {i.ca} {42.N} 114.62076 0.45504 0.84121 ++ {0.0} {i.n} 0.0 0.2424 1 {} 0 0 0 127 {} 6.73180 0.01365 0.00059 ++ {0.0} {} {} 44.55980 0.91771 0.03985 ++ {0.0} {} {} 114.38019 0.56925 0.02472 ++ {0.0} {} 0.0 -0.0293 1 {} 0 0 0 128 {} 8.09317 0.01552 0.00457 ++ {0.0} {} {} 41.51815 0.70269 0.21055 ++ {0.0} {} {} 114.52725 0.59229 0.17747 ++ {0.0} {} 0.0 -0.0338 1 {} 0 0 0 129 {42.H} 7.44499 0.03231 0.05275 ++ {0.0} {i.h} {41.CB} 29.48425 1.03157 1.47367 ++ {0.0} {i-1.cb} {42.N} 114.61980 0.47644 0.91245 ++ {0.0} {i.n} 0.0 -0.2135 1 {} 0 0 0 130 {} 6.74667 0.01357 0.00088 ++ {0.0} {} {} 31.59668 0.83835 0.05429 ++ {0.0} {} {} 114.08129 0.98601 0.07002 ++ {0.0} {} 0.0 -0.0297 1 {} 0 0 0 131 {} 6.97113 0.01845 0.00132 ++ {0.0} {} {} 54.73695 0.78043 0.04294 ++ {0.0} {} {} 112.52657 0.49670 0.02733 ++ {0.0} {} 0.0 -0.0295 1 {} 0 0 0 132 {} 8.73552 0.00808 0.00611 ++ {0.0} {i.h} {} 44.64338 0.96385 0.32767 ++ {0.0} {i.ca} {} 111.85118 0.55523 0.18876 ++ {0.0} {i.n} 0.0 0.0346 1 {} 0 0 0 133 {} 7.20568 0.01436 0.00081 ++ {0.0} {} {} 41.13222 0.89223 0.05011 ++ {0.0} {} {} 111.97536 0.66793 0.03751 ++ {0.0} {} 0.0 0.0295 1 {} 0 0 0 134 {} 6.82777 0.03947 0.05439 ++ {0.0} {i.h} {} 34.02163 0.77920 1.04969 ++ {0.0} {i-1.ca} {} 111.53738 0.93138 1.18036 ++ {0.0} {i.n} 0.0 0.0879 1 {} 0 0 0 135 {} 6.86803 0.01400 0.03627 ++ {0.0} {i.h} {} 33.62059 0.97357 1.16219 ++ {0.0} {i.ca} {} 111.72164 0.62605 0.74587 ++ {0.0} {i.n} 0.0 0.0710 1 {} 0 0 0 136 {} 6.87688 0.02537 0.01997 ++ {0.0} {i.h} {} 28.93045 0.81319 0.43677 ++ {0.0} {i-1.cb} {} 111.61900 0.65725 0.35301 ++ {0.0} {i.n} 0.0 -0.0392 1 {} 0 0 0 137 {} 6.82613 0.02207 0.01272 ++ {0.0} {i.h} {} 28.41418 0.84802 0.33639 ++ {0.0} {i.cb} {} 111.58327 0.92819 0.36138 ++ {0.0} {i.n} 0.0 -0.0358 1 {} 0 0 0 138 {} 7.25647 0.00838 0.00015 ++ {0.0} {} {} 57.11748 0.82414 0.01477 ++ {0.0} {} {} 111.26139 0.66255 0.01187 ++ {0.0} {} 0.0 -0.0290 1 {} 0 0 0 139 {} 7.55885 0.02632 0.01246 ++ {0.0} {i.h} {} 28.02372 0.78009 0.35140 ++ {0.0} {i.cb} {} 111.11704 0.52826 0.23796 ++ {0.0} {i.n} 0.0 -0.0371 1 {} 0 0 0 140 {} 6.22786 0.02977 0.00714 ++ {0.0} {} {} 27.13156 0.86978 0.19987 ++ {0.0} {} {} 109.42983 0.76322 0.17484 ++ {0.0} {} 0.0 -0.0324 1 {} 0 0 0 141 {} 8.22913 0.02029 0.00169 ++ {0.0} {} {} 43.18169 0.84749 0.05123 ++ {0.0} {} {} 109.08671 0.61967 0.03746 ++ {0.0} {} 0.0 0.0296 1 {} 0 0 0 142 {} 6.92866 0.00944 0.00149 ++ {0.0} {} {} 47.15268 0.88954 0.14016 ++ {0.0} {} {} 108.72292 0.87811 0.14664 ++ {0.0} {} 0.0 -0.0312 1 {} 0 0 0 143 {} 6.97034 0.01591 0.00005 ++ {0.0} {} {} 34.13648 1.00158 0.00336 ++ {0.0} {} {} 108.63966 0.57622 0.00193 ++ {0.0} {} 0.0 0.0288 1 {} 0 0 0 144 {} 8.40534 0.01411 0.00068 ++ {0.0} {} {} 46.71776 0.83351 0.03998 ++ {0.0} {} {} 107.93597 0.55460 0.02660 ++ {0.0} {} 0.0 -0.0294 1 {} 0 0 0 145 {} 8.04359 0.02193 0.01152 ++ {0.0} {} {} 42.71500 0.53362 0.50464 ++ {0.0} {} {} 107.93124 0.54411 0.23213 ++ {0.0} {} 0.0 0.0365 1 {} 0 0 0 146 {} 8.08977 0.01015 0.00011 ++ {0.0} {} {} 35.70962 1.51565 0.02460 ++ {0.0} {} {} 107.92416 0.57066 0.00591 ++ {0.0} {} 0.0 0.0289 1 {} 0 0 0 147 {} 8.01046 0.09995 0.14278 ++ {0.0} {i.h} {} 55.71157 0.91990 1.51249 ++ {0.0} {i-1.ca} {} 126.75601 0.61431 1.34743 ++ {0.0} {i.n} 0.0 0.2532 0 {} 0 0 0 148 {45.H} 7.90423 0.03564 0.07429 ++ {0.0} {i.h} {44.CA} 56.20967 1.06286 1.64483 ++ {0.0} {i-1.ca} {45.N} 126.48550 0.48636 1.49366 ++ {0.0} {i.n} 0.0 0.8732 0 {} 0 0 0 149 {33.H} 8.25096 0.03656 0.07235 ++ {0.0} {i.h} {} 55.89582 1.10055 1.87328 ++ {0.0} {i-1.ca} {33.N} 121.63717 0.81990 1.64166 ++ {0.0} {i.n} 0.0 0.1485 0 {} 0 0 0 150 {} 8.47214 0.03744 0.07839 ++ {0.0} {i.h} {} 60.27047 0.89902 1.80117 ++ {0.0} {i-1.ca} {} 120.71063 0.49963 1.35274 ++ {0.0} {i.n} 0.0 0.3529 0 {} 0 0 0 151 {30.H} 8.39229 0.03469 0.07000 ++ {0.0} {i.h} {30.CA} 56.23634 0.94754 1.87857 ++ {0.0} {i.ca} {30.N} 120.48704 0.49205 1.23802 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 152 {44.H} 8.36933 0.02737 0.04220 ++ {0.0} {i.h} {44.CB} 30.57275 0.68435 1.46792 ++ {0.0} {i.cb} {44.N} 120.61543 0.54701 1.17971 ++ {0.0} {i.n} 0.0 -0.0934 0 {} 0 0 0 153 {44.H} 8.36873 0.02737 0.04220 ++ {0.0} {i.h} {} 29.32067 0.68435 1.46792 ++ {0.0} {i-1.cb} {44.N} 120.61542 0.54701 1.17971 ++ {0.0} {i.n} 0.0 -0.0934 0 {} 0 0 0 154 {44.H} 8.37060 0.03469 0.07000 ++ {0.0} {i.h} {44.CA} 56.24642 0.94754 1.87857 ++ {0.0} {i.ca} {44.N} 120.63161 0.49205 1.23802 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 155 {44.H} 8.37181 0.03469 0.07336 ++ {0.0} {i.h} {43.CA} 54.75147 0.94754 1.92299 ++ {0.0} {i-1.ca} {44.N} 120.61958 0.49205 1.30196 ++ {0.0} {i.n} 0.0 0.4731 0 {} 0 0 0 156 {21.H} 8.14095 0.03830 0.05581 ++ {0.0} {i.h} {21.CA} 55.73417 0.53337 1.88371 ++ {0.0} {i.ca} {21.N} 120.62447 0.57202 1.14930 ++ {0.0} {i.n} 0.0 0.0560 0 {} 0 0 0 157 {21.H} 8.14491 0.03682 0.05260 ++ {0.0} {i.h} {21.CB} 28.86645 1.08299 1.54712 ++ {0.0} {i.cb} {21.N} 120.61233 0.83060 1.49324 ++ {0.0} {i.n} 0.0 -0.0677 0 {} 0 0 0 158 {15.H} 8.57533 0.03399 0.07431 ++ {0.0} {i.h} {} 32.81108 0.81880 1.93181 ++ {0.0} {i-1.cb} {15.N} 120.13500 0.49632 1.28913 ++ {0.0} {i.n} 0.0 -0.2804 -1 {} 0 0 0 159 {} 8.30007 0.03703 0.07778 ++ {0.0} {i.h} {} 59.12525 1.09178 1.83784 ++ {0.0} {i.ca} {} 119.89529 0.69590 1.37823 ++ {0.0} {i.n} 0.0 0.2791 0 {} 0 0 0 160 {12.H} 8.02294 0.03141 0.12569 ++ {0.0} {i.h} {} 58.74652 0.97891 1.39844 ++ {0.0} {i-1.ca} {12.N} 119.40276 0.48890 1.33135 ++ {0.0} {i.n} 0.0 0.6269 0 {} 0 0 0 161 {12.H} 8.02051 0.03696 0.14856 ++ {0.0} {i.h} {12.CB} 27.97464 0.79268 2.08296 ++ {0.0} {i.cb} {12.N} 119.39112 0.50016 1.40363 ++ {0.0} {i.n} 0.0 -0.4263 0 {} 0 0 0 162 {41.H} 8.35183 0.03609 0.09769 ++ {0.0} {i.h} {41.CA} 58.43032 0.72230 1.97736 ++ {0.0} {i.ca} {41.N} 119.44521 0.55237 1.45088 ++ {0.0} {i.n} 0.0 0.4805 0 {} 0 0 0 163 {41.H} 8.35169 0.03288 0.10247 ++ {0.0} {i.h} {41.CB} 29.52065 0.80947 2.05550 ++ {0.0} {i.cb} {41.N} 119.44066 0.55089 1.39641 ++ {0.0} {i.n} 0.0 -0.3062 0 {} 0 0 0 164 {8.H} 8.23154 0.03786 0.11389 ++ {0.0} {i.h} {8.CB} 29.64292 1.06063 1.89821 ++ {0.0} {i.cb} {8.N} 119.09866 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 165 {8.H} 8.23473 0.03953 0.10023 ++ {0.0} {i.h} {8.CA} 58.32859 1.05534 1.50763 ++ {0.0} {i.ca} {8.N} 119.16673 0.67521 1.40289 ++ {0.0} {i.n} 0.0 0.8736 0 {} 0 0 0 166 {} 8.23473 0.03953 0.12751 ++ {0.0} {i.h} {} 58.32376 1.05534 1.50763 ++ {0.0} {i.ca} {} 119.15468 0.67521 1.55090 ++ {0.0} {i.n} 0.0 0.8736 0 {} 0 0 0 167 {} 8.22551 0.03786 0.11389 ++ {0.0} {i.h} {} 28.67017 1.06063 1.89821 ++ {0.0} {i-1.cb} {} 119.11057 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 168 {} 8.22792 0.03786 0.11389 ++ {0.0} {i.h} {} 29.78017 1.06063 1.89821 ++ {0.0} {i.cb} {} 119.16459 0.69200 1.57265 ++ {0.0} {i.n} 0.0 -0.6223 0 {} 0 0 0 169 {9.H} 7.81827 0.03758 0.07081 ++ {0.0} {i.h} {9.CB} 29.96065 1.73330 2.47614 ++ {0.0} {i.cb} {9.N} 119.18295 0.58554 1.37681 ++ {0.0} {i.n} 0.0 -0.3815 0 {} 0 0 0 170 {9.H} 7.81833 0.03758 0.07081 ++ {0.0} {i.h} {} 24.66925 1.73330 2.47614 ++ {0.0} {i-1.cb} {9.N} 119.46005 0.58554 1.37681 ++ {0.0} {i.n} 0.0 -0.3815 -1 {} 0 0 0 171 {18.H} 7.79891 0.02717 0.04328 ++ {0.0} {i.h} {18.CA} 58.11481 0.73674 1.48775 ++ {0.0} {i.ca} {18.N} 119.06039 0.53069 1.07761 ++ {0.0} {i.n} 0.0 0.1420 0 {} 0 0 0 172 {} 9.01449 0.04061 0.07062 ++ {0.0} {i.h} {} 59.76187 1.03124 1.47319 ++ {0.0} {i.ca} {} 118.81525 0.66035 1.28083 ++ {0.0} {i.n} 0.0 0.1390 0 {} 0 0 0 173 {11.H} 8.40507 0.04495 0.09769 ++ {0.0} {i.h} {11.CA} 59.09555 1.04372 1.84926 ++ {0.0} {i.ca} {11.N} 118.95847 0.94130 1.88298 ++ {0.0} {i.n} 0.0 0.4131 0 {} 0 0 0 174 {11.H} 8.40448 0.04495 0.09769 ++ {0.0} {i.h} {10.CA} 59.99366 1.04372 1.84926 ++ {0.0} {i-1.ca} {11.N} 118.95847 0.94130 1.88298 ++ {0.0} {i.n} 0.0 0.4131 0 {} 0 0 0 175 {40.H} 7.97404 0.03589 0.08833 ++ {0.0} {i.h} {40.CA} 58.66339 0.39116 2.17144 ++ {0.0} {i.ca} {40.N} 118.52959 0.65413 1.37415 ++ {0.0} {i.n} 0.0 0.4996 0 {} 0 0 0 176 {40.H} 7.97966 0.03682 0.05260 ++ {0.0} {i.h} {40.CB} 28.32586 0.81603 1.98731 ++ {0.0} {i.cb} {40.N} 118.51449 0.63492 1.46207 ++ {0.0} {i.n} 0.0 -0.3247 0 {} 0 0 0 177 {} 8.07420 0.03338 0.06589 ++ {0.0} {i.h} {} 28.21300 0.82170 2.10800 ++ {0.0} {i.cb} {} 117.58000 0.44710 1.10200 ++ {0.0} {i.n} 0.0 -0.1816 0 {} 0 0 0 178 {} 8.07270 0.03118 0.06705 ++ {0.0} {i.h} {} 58.25200 1.14400 1.63500 ++ {0.0} {i.ca} {} 117.57000 0.46230 1.27700 ++ {0.0} {i.n} 0.0 0.3255 0 {} 0 0 0 179 {33.H} 8.07302 0.03338 0.06589 ++ {0.0} {i.h} {} 28.92667 0.82165 2.10800 ++ {0.0} {i-1.cb} {33.N} 117.26881 0.44714 1.10250 ++ {0.0} {i.n} 0.0 -0.1816 0 {} 0 0 0 180 {43.H} 7.56588 0.03682 0.07057 ++ {0.0} {i.h} {} 28.87735 0.73749 2.12394 ++ {0.0} {i.cb} {43.N} 117.33328 0.64389 1.31318 ++ {0.0} {i.n} 0.0 -0.3172 0 {} 0 0 0 181 {42.H} 7.44469 0.03231 0.05789 ++ {0.0} {i.h} {42.CB} 30.29321 1.03157 1.47367 ++ {0.0} {i.cb} {42.N} 114.61980 0.47644 1.16314 ++ {0.0} {i.n} 0.0 -0.2135 0 {} 0 0 0 182 {} 8.29017 0.03455 0.05044 ++ {0.0} {i.h} {} 30.31084 1.01083 1.45886 ++ {0.0} {i-1.cb} {} 122.61829 0.47357 0.69129 ++ {0.0} {i.n} 0.0 -0.0970 0 {} 0 0 0 183 {5.H} 8.37962 0.03004 0.05795 ++ {0.0} {i.h} {5.CB} 40.77241 0.91940 1.79394 ++ {0.0} {i.cb} {5.N} 123.04049 0.75681 1.44720 ++ {0.0} {i.n} 0.0 -0.2249 0 {} 0 0 0 184 {} 8.08950 0.03489 0.07762 ++ {0.0} {i.h} {} 29.05651 0.98273 1.40390 ++ {0.0} {i.cb} {} 120.15378 0.59144 1.45546 ++ {0.0} {i.n} 0.0 -0.6535 0 {} 0 0 0 185 {} 8.08762 0.03456 0.07536 ++ {0.0} {i.h} {} 60.37280 1.25146 1.78780 ++ {0.0} {i-1.ca} {} 120.14288 0.60339 1.44428 ++ {0.0} {i.n} 0.0 0.8804 0 {} 0 0 0 186 {} 8.08762 0.03456 0.07536 ++ {0.0} {i.h} {} 59.13280 1.25146 1.78780 ++ {0.0} {i.ca} {} 120.11879 0.60339 1.44428 ++ {0.0} {i.n} 0.0 0.8804 0 {} 0 0 0 187 {33.H} 8.24917 0.02898 0.04080 ++ {0.0} {i.h} {33.CB} 40.64571 0.97971 1.62423 ++ {0.0} {i.cb} {33.N} 121.59180 0.58504 1.08835 ++ {0.0} {i.n} 0.0 -0.0918 0 {} 0 0 0 188 {4.H} 8.52412 0.03399 0.07790 ++ {0.0} {i.h} {4.CB} 30.95250 0.81880 1.98090 ++ {0.0} {i.cb} {4.N} 120.99043 0.49632 1.32869 ++ {0.0} {i.n} 0.0 -0.2804 0 {} 0 0 0 189 {4.H} 8.52213 0.03312 0.04151 ++ {0.0} {i.h} {4.CA} 55.94866 0.65221 0.96288 ++ {0.0} {i.ca} {4.N} 120.91151 0.74438 1.24766 ++ {0.0} {i.n} 0.0 0.0641 0 {} 0 0 0 190 {4.H} 8.52083 0.02787 0.03148 ++ {0.0} {i.h} {} 62.98703 0.71264 0.84847 ++ {0.0} {i-1.ca} {4.N} 120.89857 0.56854 0.67690 ++ {0.0} {i.n} 0.0 0.0415 0 {} 0 0 0 191 {} 7.83168 0.03448 0.07038 ++ {0.0} {i.h} {} 51.02923 0.77250 1.77596 ++ {0.0} {i.ca} {} 120.47211 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 -1 {} 0 0 0 192 {29.H} 7.83226 0.02248 0.03796 ++ {0.0} {i.h} {29.CB} 35.38040 0.91001 1.60067 ++ {0.0} {i.cb} {29.N} 119.49300 0.69200 1.15127 ++ {0.0} {i.n} 0.0 -0.0870 0 {} 0 0 0 193 {29.H} 7.83526 0.02248 0.03796 ++ {0.0} {i.h} {28.CB} 41.11050 0.91001 1.60067 ++ {0.0} {i-1.cb} {29.N} 119.49300 0.69200 1.15127 ++ {0.0} {i.n} 0.0 -0.0870 0 {} 0 0 0 194 {29.H} 7.83288 0.03448 0.07038 ++ {0.0} {i.h} {29.CA} 60.06256 0.77250 1.77596 ++ {0.0} {i.ca} {29.N} 119.49087 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 0 {} 0 0 0 195 {7.H} 7.83474 0.03253 0.06597 ++ {0.0} {i.h} {7.CA} 58.73271 0.88320 1.26171 ++ {0.0} {i.ca} {7.N} 120.40347 0.45577 1.39250 ++ {0.0} {i.n} 0.0 0.3168 0 {} 0 0 0 196 {} 7.83168 0.03448 0.07038 ++ {0.0} {i.h} {} 30.40087 0.77250 1.77596 ++ {0.0} {i.ca} {} 120.58014 0.64471 1.32443 ++ {0.0} {i.n} 0.0 0.3197 -1 {} 0 0 0 197 {7.H} 7.83021 0.05193 0.12472 ++ {0.0} {i.h} {7.CB} 29.68831 1.03210 1.47443 ++ {0.0} {i.cb} {7.N} 120.40272 0.65023 1.31848 ++ {0.0} {i.n} 0.0 -0.3628 0 {} 0 0 0 198 {} 8.41430 0.03788 0.09625 ++ {0.0} {i.h} {} 56.30497 0.87110 1.92900 ++ {0.0} {i.ca} {} 121.32410 0.82160 1.55900 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 199 {} 8.41415 0.03788 0.08189 ++ {0.0} {i.h} {} 30.45883 0.87113 1.88831 ++ {0.0} {i.cb} {} 121.34000 0.82160 1.52122 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 200 {} 8.42284 0.02547 0.02872 ++ {0.0} {i.h} {} 62.88025 1.00725 1.13658 ++ {0.0} {i-1.ca} {} 121.27108 0.54229 0.60438 ++ {0.0} {i.n} 0.0 0.0243 0 {} 0 0 0 201 {} 8.45170 0.03788 0.17280 ++ {0.0} {i.h} {} 56.53300 0.87110 1.96500 ++ {0.0} {i.ca} {} 121.51000 0.82160 1.68800 ++ {0.0} {i.n} 0.0 0.4714 0 {} 0 0 0 202 {} 8.44577 0.02547 0.02872 ++ {0.0} {i.h} {} 29.95618 1.00725 1.13658 ++ {0.0} {i.cb} {} 121.50881 0.54229 0.60438 ++ {0.0} {i.n} 0.0 0.0243 0 {} 0 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 3 . 7206.007 Hz . . . 4.788 . . 30871 2 2 . . H 1 H . . 8000 Hz . . . 4.788 . . 30871 2 3 . . C 13 C 1 aliased 4828.002 Hz . . . 67.142 . . 30871 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H C13 20191217_AromaticcHSQC.nv 8389.26171875 4523.11523437 599.607971191 150.776000977 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 7.11707 0.02924 0.01155 ++ {0.0} {} {} 134.03189 0.05265 0.01537 ++ {0.0} {} 0.0 -0.0226 0 {} 0 0 0 1 {} 7.11814 0.03734 0.10392 ++ {0.0} {} {} 133.48396 0.46467 0.83600 ++ {0.0} {} 0.0 0.3802 0 {} 0 0 0 2 {} 6.67861 0.02797 0.01182 ++ {0.0} {} {} 118.78665 0.06604 0.01694 ++ {0.0} {} 0.0 -0.0221 0 {} 0 0 0 3 {} 6.67778 0.03173 0.06865 ++ {0.0} {} {} 118.30606 0.37986 0.68522 ++ {0.0} {} 0.0 0.2730 0 {} 0 0 0 4 {} 6.79964 0.03827 0.06694 ++ {0.0} {} {} 118.17395 0.39378 0.63477 ++ {0.0} {} 0.0 0.1486 0 {} 0 0 0 5 {} 3.33025 0.06268 0.07847 ++ {0.0} {} {} 133.40340 0.61617 0.74141 ++ {0.0} {} 0.0 0.0531 0 {} 0 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 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 3 2 . . C 13 CO . . 3015.410 Hz . . . 174.066 . . 30871 3 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D NOESY' _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 hbcbcaconnh.nv 2101.41186523 9650.18066406 1400.02099609 599.607971191 150.779006958 60.7649993896 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 N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.01092 0.09485 0.13550 ++ {0.0} {i.h} {} 56.19056 0.83338 1.73143 ++ {0.0} {i-1.ca} {} 126.76831 0.55489 1.21392 ++ {0.0} {i.n} 0.0 0.2461 1 {} 0 0 0 1 {} 8.01005 0.07996 0.12289 ++ {0.0} {i.h} {} 30.81687 0.67566 1.30491 ++ {0.0} {i-1.cb} {} 126.75685 0.59203 1.17841 ++ {0.0} {i.n} 0.0 0.1714 1 {} 0 0 0 2 {45.H} 7.90484 0.03503 0.07129 ++ {0.0} {i.h} {44.CA} 56.34311 0.63490 1.76525 ++ {0.0} {i-1.ca} {45.N} 126.46983 0.50271 1.40119 ++ {0.0} {i.n} 0.0 0.6995 1 {} 0 0 0 3 {45.H} 7.90475 0.03572 0.07188 ++ {0.0} {i.h} {44.CB} 30.74023 0.71647 1.81261 ++ {0.0} {i-1.cb} {45.N} 126.46908 0.50525 1.38869 ++ {0.0} {i.n} 0.0 0.5862 1 {} 0 0 0 4 {5.H} 8.37684 0.04809 0.06961 ++ {0.0} {i.h} {4.CA} 55.92573 0.60231 0.92082 ++ {0.0} {i-1.ca} {5.N} 123.10624 0.73651 1.17017 ++ {0.0} {i.n} 0.0 0.1060 1 {} 0 0 0 5 {5.H} 8.37759 0.03842 0.05839 ++ {0.0} {i.h} {4.CB} 31.07251 0.80501 1.34412 ++ {0.0} {i-1.cb} {5.N} 123.09412 0.75661 1.16382 ++ {0.0} {i.n} 0.0 0.1092 1 {} 0 0 0 6 {} 8.29177 0.03670 0.07226 ++ {0.0} {i.h} {} 59.51569 0.69946 1.42407 ++ {0.0} {i-1.ca} {} 122.62021 0.47077 0.88955 ++ {0.0} {i.n} 0.0 0.1872 1 {} 0 0 0 7 {} 8.28591 0.02604 0.00530 ++ {0.0} {i.h} {} 36.64692 0.83888 0.18296 ++ {0.0} {i-1.cb,ca} {} 122.77110 0.41713 0.09098 ++ {0.0} {i.n} 0.0 -0.0280 -1 {} 0 0 0 8 {} 8.29071 0.03724 0.05541 ++ {0.0} {i.h} {} 30.62743 0.89856 1.50724 ++ {0.0} {i-1.cb} {} 122.58857 0.46707 0.75044 ++ {0.0} {i.n} 0.0 0.1270 1 {} 0 0 0 9 {28.H} 8.38572 0.03677 0.05803 ++ {0.0} {i.h} {} 68.59373 0.81821 1.58988 ++ {0.0} {i-1.cb} {28.N} 122.37734 0.65750 1.16152 ++ {0.0} {i.n} 0.0 0.1655 1 {} 0 0 0 10 {28.H} 8.38788 0.03346 0.05736 ++ {0.0} {i.h} {} 67.10687 0.82851 1.55594 ++ {0.0} {i-1.ca} {28.N} 122.37717 0.64180 1.11428 ++ {0.0} {i.n} 0.0 0.1533 1 {} 0 0 0 11 {34.H} 8.28545 0.03739 0.14278 ++ {0.0} {i.h} {33.CA} 56.93194 0.67762 1.51825 ++ {0.0} {i-1.ca} {34.N} 121.79385 0.83581 1.77563 ++ {0.0} {i.n} 0.0 0.2800 1 {} 0 0 0 12 {} 8.48066 0.01777 0.08391 ++ {0.0} {} {} 56.28429 0.79223 1.22893 ++ {0.0} {} {} 121.66814 0.76452 1.11164 ++ {0.0} {} 0.0 0.0915 -1 {} 0 0 0 13 {33.H} 8.25290 0.04917 0.10813 ++ {0.0} {i.h} {32.CA} 56.16871 1.07976 1.74243 ++ {0.0} {i-1.ca} {33.N} 121.62148 0.72668 1.53197 ++ {0.0} {i.n} 0.0 0.2681 1 {} 0 0 0 14 {34.H} 8.28690 0.02955 0.05728 ++ {0.0} {i.h} {} 36.62880 0.86330 1.71300 ++ {0.0} {i-1.cb} {34.N} 121.80959 0.48379 1.14906 ++ {0.0} {i.n} 0.0 0.2938 1 {} 0 0 0 15 {33.H} 8.25296 0.04986 0.10354 ++ {0.0} {i.h} {} 31.15882 1.02927 1.87630 ++ {0.0} {i-1.cb} {33.N} 121.59157 0.55213 1.14113 ++ {0.0} {i.n} 0.0 0.1906 1 {} 0 0 0 16 {} 8.36033 0.04957 0.07942 ++ {0.0} {} {} 64.18082 0.79881 1.50023 ++ {0.0} {} {} 121.26777 0.65062 1.16502 ++ {0.0} {} 0.0 0.1341 -1 {} 0 0 0 17 {13.H} 8.19706 0.03026 0.06388 ++ {0.0} {i.h} {} 58.99186 0.70891 1.78891 ++ {0.0} {i-1.ca} {13.N} 121.17005 0.47296 1.06009 ++ {0.0} {i.n} 0.0 0.2769 1 {} 0 0 0 18 {32.H} 8.36232 0.04348 0.12775 ++ {0.0} {i.h} {31.CA} 56.52165 0.78050 1.85424 ++ {0.0} {i-1.ca} {32.N} 121.34737 0.82903 1.96111 ++ {0.0} {i.n} 0.0 0.3957 1 {} 0 0 0 19 {} 8.41210 0.05542 0.07161 ++ {0.0} {} {} 28.19969 0.42565 1.52686 ++ {0.0} {} {} 121.12046 0.59869 0.96839 ++ {0.0} {} 0.0 0.0997 -1 {} 0 0 0 20 {32.H} 8.36271 0.04042 0.16330 ++ {0.0} {i.h} {31.CB} 30.96806 0.66938 1.56106 ++ {0.0} {i-1.cb} {32.N} 121.37351 0.64629 1.43434 ++ {0.0} {i.n} 0.0 0.2807 1 {} 0 0 0 21 {13.H} 8.19667 0.03063 0.05788 ++ {0.0} {i.h} {} 28.30697 0.68174 1.35799 ++ {0.0} {i-1.cb} {13.N} 121.17820 0.47680 0.89315 ++ {0.0} {i.n} 0.0 0.1736 1 {} 0 0 0 22 {26.H} 7.79044 0.03764 0.07019 ++ {0.0} {i.h} {25.CA} 60.14346 0.89094 1.74112 ++ {0.0} {i-1.ca} {26.N} 120.82849 0.48824 1.10964 ++ {0.0} {i.n} 0.0 0.2760 1 {} 0 0 0 23 {26.H} 7.79022 0.04367 0.06401 ++ {0.0} {i.h} {25.CB} 28.94236 0.62326 1.04532 ++ {0.0} {i-1.cb} {26.N} 120.81094 0.44551 0.74721 ++ {0.0} {i.n} 0.0 0.1547 1 {} 0 0 0 24 {} 8.47193 0.03816 0.07166 ++ {0.0} {i.h} {} 60.74944 0.71790 1.65960 ++ {0.0} {i-1.ca} {} 120.68563 0.52957 1.28609 ++ {0.0} {i.n} 0.0 0.2536 1 {} 0 0 0 25 {30.H} 8.39179 0.03406 0.07014 ++ {0.0} {i.h} {29.CA} 60.32345 0.64395 1.40466 ++ {0.0} {i-1.ca} {30.N} 120.48083 0.45730 0.91231 ++ {0.0} {i.n} 0.0 0.2540 1 {} 0 0 0 26 {35.H} 8.24002 0.03866 0.07247 ++ {0.0} {i.h} {34.CA} 58.99527 0.68209 1.49199 ++ {0.0} {i-1.ca} {35.N} 120.44050 0.49891 1.25610 ++ {0.0} {i.n} 0.0 0.2312 1 {} 0 0 0 27 {21.H} 8.14067 0.05879 0.08088 ++ {0.0} {i.h} {20.CA} 56.91243 0.71326 1.04487 ++ {0.0} {i-1.ca} {21.N} 120.63212 0.72508 1.18214 ++ {0.0} {i.n} 0.0 0.0933 1 {} 0 0 0 28 {44.H} 8.37177 0.03790 0.08213 ++ {0.0} {i.h} {} 55.12280 0.88215 1.86325 ++ {0.0} {i-1.ca} {44.N} 120.55149 0.56511 1.20315 ++ {0.0} {i.n} 0.0 0.3117 1 {} 0 0 0 29 {} 8.47333 0.03428 0.06475 ++ {0.0} {i.h} {} 38.41380 0.68721 1.47368 ++ {0.0} {i-1.cb} {} 120.68141 0.51988 1.12369 ++ {0.0} {i.n} 0.0 0.2040 1 {} 0 0 0 30 {30.H} 8.39200 0.03400 0.06982 ++ {0.0} {i.h} {29.CB} 35.65656 0.86468 1.72357 ++ {0.0} {i-1.cb} {30.N} 120.47277 0.46590 1.04076 ++ {0.0} {i.n} 0.0 0.3342 1 {} 0 0 0 31 {} 7.85852 0.04472 0.13098 ++ {0.0} {i.h} {} 30.10206 0.86035 1.83366 ++ {0.0} {i-1.cb} {} 120.61040 0.64545 1.31043 ++ {0.0} {i.n} 0.0 0.4317 1 {} 0 0 0 32 {35.H} 8.24087 0.04072 0.09705 ++ {0.0} {i.h} {34.CB} 29.44597 0.71326 1.74418 ++ {0.0} {i-1.cb} {35.N} 120.41972 0.46263 0.91455 ++ {0.0} {i.n} 0.0 0.2026 1 {} 0 0 0 33 {44.H} 8.37367 0.03958 0.08531 ++ {0.0} {i.h} {} 29.17890 0.89033 1.82577 ++ {0.0} {i-1.cb} {44.N} 120.57289 0.68205 1.33782 ++ {0.0} {i.n} 0.0 0.2690 1 {} 0 0 0 34 {} 8.08705 0.03207 0.05774 ++ {0.0} {i.h} {} 60.55474 0.33909 1.71520 ++ {0.0} {i-1.ca} {} 120.07791 0.45210 0.95362 ++ {0.0} {i.n} 0.0 0.2852 1 {} 0 0 0 35 {15.H} 8.51640 0.03130 0.07453 ++ {0.0} {i.h} {14.CA} 59.13001 0.63320 1.34000 ++ {0.0} {i-1.ca} {15.N} 120.07000 0.44400 0.86380 ++ {0.0} {i.n} 0.0 0.2750 1 {} 0 0 0 36 {} 8.09536 0.03255 0.07271 ++ {0.0} {i.h} {} 59.21400 0.76061 1.83361 ++ {0.0} {i-1.ca} {} 120.24738 0.65564 1.30770 ++ {0.0} {i.n} 0.0 0.3835 1 {} 0 0 0 37 {} 8.09488 0.03334 0.07240 ++ {0.0} {i.h} {} 29.87193 0.69147 1.75724 ++ {0.0} {i-1.cb} {} 120.19418 0.66212 1.40899 ++ {0.0} {i.n} 0.0 0.3820 1 {} 0 0 0 38 {15.H} 8.51566 0.03604 0.06807 ++ {0.0} {i.h} {14.CB} 29.60954 0.86291 1.69736 ++ {0.0} {i-1.cb} {15.N} 120.07386 0.48010 1.16227 ++ {0.0} {i.n} 0.0 0.2396 1 {} 0 0 0 39 {} 8.30045 0.03516 0.07326 ++ {0.0} {i.h} {} 58.26240 0.75514 1.80653 ++ {0.0} {i-1.ca} {} 119.87464 0.69505 1.31364 ++ {0.0} {i.n} 0.0 0.2711 1 {} 0 0 0 40 {} 7.80270 0.02716 0.01106 ++ {0.0} {} {} 55.68307 0.82367 0.21952 ++ {0.0} {} {} 119.97607 0.14895 0.03970 ++ {0.0} {} 0.0 -0.0288 -1 {} 0 0 0 41 {} 8.30160 0.04403 0.07085 ++ {0.0} {i.h} {} 28.85379 0.63203 1.09231 ++ {0.0} {i-1.cb} {} 119.88041 0.69333 1.26070 ++ {0.0} {i.n} 0.0 0.1838 1 {} 0 0 0 42 {} 8.42160 0.03076 0.06232 ++ {0.0} {i.h} {} 65.17401 0.87314 1.75279 ++ {0.0} {i-1.ca} {} 119.36605 0.44883 0.92752 ++ {0.0} {i.n} 0.0 0.2935 1 {} 0 0 0 43 {} 8.48224 0.03171 0.05521 ++ {0.0} {i.h} {} 63.75919 0.71977 1.53622 ++ {0.0} {i-1.ca} {} 119.49168 0.74346 1.29370 ++ {0.0} {i.n} 0.0 0.2080 1 {} 0 0 0 44 {12.H} 8.02023 0.03425 0.07325 ++ {0.0} {i.h} {11.CA} 59.23038 0.78108 1.88216 ++ {0.0} {i-1.ca} {12.N} 119.38855 0.47782 1.11945 ++ {0.0} {i.n} 0.0 0.3393 1 {} 0 0 0 45 {41.H} 8.35187 0.03667 0.08266 ++ {0.0} {i.h} {} 58.28357 0.70526 1.82948 ++ {0.0} {i-1.ca} {41.N} 119.43834 0.55345 1.32439 ++ {0.0} {i.n} 0.0 0.3759 1 {} 0 0 0 46 {9.H} 7.81579 0.04037 0.08385 ++ {0.0} {i.h} {8.CA} 58.35044 0.88704 1.82887 ++ {0.0} {i-1.ca} {9.N} 119.23242 0.84275 2.32103 ++ {0.0} {i.n} 0.0 0.5391 1 {} 0 0 0 47 {} 8.48161 0.03744 0.06364 ++ {0.0} {i.h} {} 32.21323 0.79038 1.63157 ++ {0.0} {i-1.cb} {} 119.50036 0.71336 1.24991 ++ {0.0} {i.n} 0.0 0.1821 1 {} 0 0 0 48 {} 8.42147 0.03090 0.05699 ++ {0.0} {i.h} {} 32.19484 0.80183 1.63064 ++ {0.0} {i-1.cb} {} 119.39016 0.48823 1.02852 ++ {0.0} {i.n} 0.0 0.2132 1 {} 0 0 0 49 {41.H} 8.35202 0.03666 0.09904 ++ {0.0} {i.h} {40.CB} 28.56233 0.76195 1.74557 ++ {0.0} {i-1.cb} {41.N} 119.44096 0.54656 1.33229 ++ {0.0} {i.n} 0.0 0.3131 1 {} 0 0 0 50 {12.H} 8.02093 0.03477 0.08881 ++ {0.0} {i.h} {} 28.11299 0.88751 1.70256 ++ {0.0} {i-1.cb} {12.N} 119.37827 0.47429 1.00479 ++ {0.0} {i.n} 0.0 0.2524 1 {} 0 0 0 51 {8.H} 8.23576 0.04019 0.10269 ++ {0.0} {i.h} {7.CA} 58.87579 0.62905 1.68441 ++ {0.0} {i-1.ca} {8.N} 119.16449 0.68029 1.38519 ++ {0.0} {i.n} 0.0 0.6210 1 {} 0 0 0 52 {20.H} 7.97219 0.03783 0.07768 ++ {0.0} {i.h} {19.CA} 57.57797 0.59045 2.08690 ++ {0.0} {i-1.ca} {20.N} 119.15695 0.64606 1.30507 ++ {0.0} {i.n} 0.0 0.4450 1 {} 0 0 0 53 {18.H} 7.79869 0.03154 0.05709 ++ {0.0} {i.h} {17.CA} 55.70211 0.75718 1.69867 ++ {0.0} {i-1.ca} {18.N} 119.05164 0.49697 1.13701 ++ {0.0} {i.n} 0.0 0.3207 1 {} 0 0 0 54 {18.H} 7.79920 0.02993 0.06002 ++ {0.0} {i.h} {17.CB} 35.93600 0.64030 1.49900 ++ {0.0} {i-1.cb} {18.N} 119.05000 0.49080 1.13900 ++ {0.0} {i.n} 0.0 0.3420 1 {} 0 0 0 55 {20.H} 7.97444 0.03792 0.07137 ++ {0.0} {i.h} {19.CB} 30.76858 0.92326 1.83778 ++ {0.0} {i-1.cb} {20.N} 119.17519 0.65121 1.31911 ++ {0.0} {i.n} 0.0 0.3673 1 {} 0 0 0 56 {8.H} 8.24002 0.03478 0.08078 ++ {0.0} {i.h} {7.CB} 29.86421 0.92772 1.65006 ++ {0.0} {i-1.cb} {8.N} 119.13145 0.65245 1.34060 ++ {0.0} {i.n} 0.0 0.2723 1 {} 0 0 0 57 {9.H} 7.81390 0.03000 0.05581 ++ {0.0} {i.h} {8.CB} 29.77098 0.68035 1.58500 ++ {0.0} {i-1.cb} {9.N} 119.18564 0.60870 1.31358 ++ {0.0} {i.n} 0.0 0.3166 1 {} 0 0 0 58 {36.H} 7.97929 0.03840 0.07453 ++ {0.0} {i.h} {35.CB} 28.63001 0.77459 1.70478 ++ {0.0} {i-1.cb} {36.N} 119.08617 0.59797 1.28815 ++ {0.0} {i.n} 0.0 0.2742 1 {} 0 0 0 59 {11.H} 8.40564 0.03426 0.07909 ++ {0.0} {i.h} {} 60.59706 0.81432 1.71890 ++ {0.0} {i-1.ca} {11.N} 118.83512 0.59866 1.29902 ++ {0.0} {i.n} 0.0 0.2988 1 {} 0 0 0 60 {} 9.01365 0.04093 0.08022 ++ {0.0} {i.h} {} 59.10046 0.82838 1.66813 ++ {0.0} {i-1.ca} {} 118.80199 0.64294 1.21833 ++ {0.0} {i.n} 0.0 0.2331 1 {} 0 0 0 61 {16.H} 7.88133 0.03010 0.05938 ++ {0.0} {i.h} {} 59.02071 0.72118 1.81198 ++ {0.0} {i-1.ca} {16.N} 118.78510 0.63765 1.26954 ++ {0.0} {i.n} 0.0 0.3977 1 {} 0 0 0 62 {11.H} 8.40520 0.03438 0.07800 ++ {0.0} {i.h} {10.CB} 37.07617 0.89335 1.77849 ++ {0.0} {i-1.cb} {11.N} 118.83112 0.60705 1.30886 ++ {0.0} {i.n} 0.0 0.3262 1 {} 0 0 0 63 {} 9.01411 0.04150 0.08846 ++ {0.0} {i.h} {} 28.76966 0.68381 1.37491 ++ {0.0} {i-1.cb} {} 118.79386 0.63523 1.17279 ++ {0.0} {i.n} 0.0 0.1800 1 {} 0 0 0 64 {16.H} 7.88089 0.03423 0.06435 ++ {0.0} {i.h} {15.CB} 28.19306 0.80753 1.71311 ++ {0.0} {i-1.cb} {16.N} 118.79319 0.65183 1.25005 ++ {0.0} {i.n} 0.0 0.2906 1 {} 0 0 0 65 {27.H} 8.26065 0.03770 0.07313 ++ {0.0} {i.h} {} 60.18913 0.79939 1.68066 ++ {0.0} {i-1.ca} {27.N} 117.28436 0.52408 1.15893 ++ {0.0} {i.n} 0.0 0.2739 1 {} 0 0 0 66 {33.H} 8.07117 0.03354 0.07319 ++ {0.0} {i.h} {32.CA} 59.64483 1.09330 1.83410 ++ {0.0} {i-1.ca} {33.N} 117.38031 0.63802 1.36597 ++ {0.0} {i.n} 0.0 0.5359 1 {} 0 0 0 67 {17.H} 7.88725 0.03335 0.06202 ++ {0.0} {i.h} {16.CA} 58.77438 0.69082 1.72301 ++ {0.0} {i-1.ca} {17.N} 117.34629 0.67163 1.33141 ++ {0.0} {i.n} 0.0 0.3553 1 {} 0 0 0 68 {43.H} 7.56628 0.03582 0.06622 ++ {0.0} {i.h} {} 56.65849 0.86163 1.76290 ++ {0.0} {i-1.ca} {43.N} 117.32436 0.61097 1.26736 ++ {0.0} {i.n} 0.0 0.4051 1 {} 0 0 0 69 {43.H} 7.56566 0.03729 0.06467 ++ {0.0} {i.h} {} 30.62703 0.88640 1.75260 ++ {0.0} {i-1.cb} {43.N} 117.32158 0.60809 1.27452 ++ {0.0} {i.n} 0.0 0.3287 1 {} 0 0 0 70 {33.H} 8.07267 0.03498 0.06090 ++ {0.0} {i.h} {32.CB} 29.55647 1.14776 1.87829 ++ {0.0} {i-1.cb} {33.N} 117.34786 0.71934 1.34312 ++ {0.0} {i.n} 0.0 0.3101 1 {} 0 0 0 71 {27.H} 8.26014 0.03785 0.06899 ++ {0.0} {i.h} {} 29.16365 0.94049 1.73785 ++ {0.0} {i-1.cb} {27.N} 117.27793 0.52620 1.13966 ++ {0.0} {i.n} 0.0 0.2226 1 {} 0 0 0 72 {17.H} 7.88766 0.03310 0.05980 ++ {0.0} {i.h} {16.CB} 27.72176 0.77195 1.74909 ++ {0.0} {i-1.cb} {17.N} 117.34083 0.67573 1.29792 ++ {0.0} {i.n} 0.0 0.2947 1 {} 0 0 0 73 {} 7.45398 0.01766 0.00058 ++ {0.0} {} {} 58.26429 0.73703 0.02578 ++ {0.0} {} {} 115.54313 0.49557 0.01733 ++ {0.0} {} 0.0 -0.0254 1 {} 0 0 0 74 {42.H} 7.44552 0.03388 0.06067 ++ {0.0} {i.h} {41.CA} 58.36636 0.63002 1.34132 ++ {0.0} {i-1.ca} {42.N} 114.59142 0.51177 1.26955 ++ {0.0} {i.n} 0.0 0.2613 1 {} 0 0 0 75 {42.H} 7.44584 0.03798 0.07102 ++ {0.0} {i.h} {41.CB} 29.60339 0.84561 1.68576 ++ {0.0} {i-1.cb} {42.N} 114.58363 0.50900 1.17330 ++ {0.0} {i.n} 0.0 0.2396 1 {} 0 0 0 76 {} 6.80676 0.01933 0.00362 ++ {0.0} {} {} 34.25875 0.75610 0.10183 ++ {0.0} {} {} 112.65627 0.90772 0.12975 ++ {0.0} {} 0.0 -0.0268 1 {} 0 0 0 77 {} 8.74377 0.03861 0.04266 ++ {0.0} {i.h} {} 56.93251 0.68361 0.74736 ++ {0.0} {i-1.ca} {} 111.78529 0.44976 0.49170 ++ {0.0} {i.n} 0.0 0.0551 1 {} 0 0 0 78 {} 8.74452 0.03705 0.04173 ++ {0.0} {i.h} {} 31.14438 0.92449 1.06124 ++ {0.0} {i-1.cb} {} 111.81786 0.47875 0.54658 ++ {0.0} {i.n} 0.0 0.0582 1 {} 0 0 0 79 {} 7.54899 0.06025 0.09955 ++ {0.0} {i.h} {} 34.05059 0.80480 1.45111 ++ {0.0} {i-1.cb,ca} {} 111.45881 1.28931 1.83087 ++ {0.0} {i.n} 0.0 0.1222 1 {} 0 0 0 80 {} 6.83315 0.05536 0.07682 ++ {0.0} {i.h} {} 34.09331 0.99288 1.76626 ++ {0.0} {i-1.cb,ca} {} 111.54714 0.87050 1.51405 ++ {0.0} {i.n} 0.0 0.1893 1 {} 0 0 0 81 {} 6.85643 0.06708 0.07422 ++ {0.0} {i.h} {} 29.15296 0.96450 1.14946 ++ {0.0} {i-1.cb,ca} {} 111.63365 0.81832 0.95076 ++ {0.0} {i.n} 0.0 0.0610 1 {} 0 0 0 82 {} 7.54863 0.02273 0.02397 ++ {0.0} {i.h} {} 28.28841 0.66220 0.71426 ++ {0.0} {i-1.cb,ca} {} 111.21907 0.75948 0.81531 ++ {0.0} {i.n} 0.0 0.0542 1 {} 0 0 0 83 {21.H} 8.13950 0.03334 0.08738 ++ {0.0} {i.h} {20.CB} 29.99709 0.69147 1.84260 ++ {0.0} {i-1.cb} {21.N} 120.62791 0.66212 1.46440 ++ {0.0} {i.n} 0.0 0.3820 0 {} 0 0 0 84 {} 7.85959 0.03734 0.07361 ++ {0.0} {i.h} {} 57.02172 0.97968 1.96839 ++ {0.0} {i-1.ca} {} 120.61299 0.65960 1.35006 ++ {0.0} {i.n} 0.0 0.4814 0 {} 0 0 0 85 {4.H} 8.52241 0.05006 0.11960 ++ {0.0} {i.h} {3.CB} 32.18753 0.84504 1.68672 ++ {0.0} {i-1.cb} {4.N} 120.90814 0.59564 1.21296 ++ {0.0} {i.n} 0.0 0.1394 0 {} 0 0 0 86 {4.H} 8.52458 0.05142 0.12643 ++ {0.0} {i.h} {3.CA} 63.26263 0.69188 1.51146 ++ {0.0} {i-1.ca} {4.N} 120.89796 0.56844 1.25464 ++ {0.0} {i.n} 0.0 0.1588 0 {} 0 0 0 87 {} 8.22953 0.03478 0.09061 ++ {0.0} {i.h} {} 28.57614 0.92772 1.65006 ++ {0.0} {i-1.cb} {} 119.13145 0.65245 1.50216 ++ {0.0} {i.n} 0.0 0.2723 0 {} 0 0 0 88 {} 8.22561 0.03478 0.09061 ++ {0.0} {i.h} {} 58.83207 0.92772 1.65006 ++ {0.0} {i-1.ca} {} 119.13145 0.65245 1.50216 ++ {0.0} {i.n} 0.0 0.2723 0 {} 0 0 0 89 {36.H} 7.97857 0.03783 0.08479 ++ {0.0} {i.h} {35.CA} 58.04524 0.59045 2.13295 ++ {0.0} {i-1.ca} {36.N} 119.15395 0.64606 1.34459 ++ {0.0} {i.n} 0.0 0.4450 0 {} 0 0 0 90 {29.H} 7.83479 0.03461 0.07016 ++ {0.0} {i.h} {28.CB} 41.38157 0.61047 1.45562 ++ {0.0} {i-1.cb} {29.N} 119.52448 0.65827 1.31436 ++ {0.0} {i.n} 0.0 0.2566 0 {} 0 0 0 91 {40.H} 7.98564 0.03840 0.08212 ++ {0.0} {i.h} {39.CB} 29.23431 0.77459 1.77163 ++ {0.0} {i-1.cb} {40.N} 118.50430 0.59797 1.34822 ++ {0.0} {i.n} 0.0 0.2742 0 {} 0 0 0 92 {40.H} 7.98515 0.03783 0.08272 ++ {0.0} {i.h} {39.CA} 59.65547 0.59045 2.11956 ++ {0.0} {i-1.ca} {40.N} 118.44611 0.64606 1.33310 ++ {0.0} {i.n} 0.0 0.4450 0 {} 0 0 0 93 {} 8.07147 0.03498 0.06849 ++ {0.0} {i.h} {} 29.76354 1.14776 1.91858 ++ {0.0} {i-1.cb} {} 117.50996 0.71934 1.40413 ++ {0.0} {i.n} 0.0 0.3101 0 {} 0 0 0 94 {} 8.07120 0.03354 0.07679 ++ {0.0} {i.h} {} 59.42099 1.09300 1.85000 ++ {0.0} {i-1.ca} {} 117.56000 0.63800 1.39000 ++ {0.0} {i.n} 0.0 0.5359 0 {} 0 0 0 95 {} 8.09367 0.03334 0.08116 ++ {0.0} {i.h} {} 30.14640 0.69147 1.84067 ++ {0.0} {i-1.cb} {} 120.02018 0.66212 1.44829 ++ {0.0} {i.n} 0.0 0.3820 0 {} 0 0 0 96 {29.H} 7.83714 0.04037 0.08103 ++ {0.0} {i.h} {} 58.09770 0.88704 1.79793 ++ {0.0} {i-1.ca} {29.N} 119.28061 0.84275 2.26575 ++ {0.0} {i.n} 0.0 0.5391 0 {} 0 0 0 97 {7.H} 7.83145 0.04037 0.08103 ++ {0.0} {i.h} {6.CA} 58.54545 0.88704 1.79793 ++ {0.0} {i-1.ca} {7.N} 120.40109 0.84275 2.26575 ++ {0.0} {i.n} 0.0 0.5391 0 {} 0 0 0 98 {7.H} 7.83120 0.03461 0.06714 ++ {0.0} {i.h} {6.CB} 30.05393 0.61047 1.35611 ++ {0.0} {i-1.cb} {7.N} 120.38802 0.65827 1.29472 ++ {0.0} {i.n} 0.0 0.2566 0 {} 0 0 0 99 {} 8.41690 0.05542 0.07081 ++ {0.0} {i.h} {} 32.03452 0.42565 1.49398 ++ {0.0} {i-1.cb} {} 121.26504 0.59869 0.94339 ++ {0.0} {i.n} 0.0 0.0997 0 {} 0 0 0 100 {} 8.41093 0.04957 0.07795 ++ {0.0} {i.h} {} 63.20587 0.79881 1.47053 ++ {0.0} {i-1.ca} {} 121.27077 0.65062 1.15123 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 0 0 101 {} 8.45186 0.04957 0.08908 ++ {0.0} {i.h} {} 56.50100 0.79880 1.65400 ++ {0.0} {i-1.ca} {} 121.51614 0.65060 1.25600 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 0 0 102 {} 8.44947 0.04957 0.08908 ++ {0.0} {i.h} {} 29.34238 0.79881 1.65375 ++ {0.0} {i-1.cb} {} 121.50874 0.65062 1.25555 ++ {0.0} {i.n} 0.0 0.1341 0 {} 0 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 HN 3 . 2805.810 Hz . . . 4.788 . . 30871 4 2 . . H 1 H . . 8000 Hz . . . 4.788 . . 30871 4 3 . . N 15 N 1 . 1864.58398437 Hz . . . 119.153 . . 30871 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D C(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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H C13 20191213_cHSQC.nv 4202.82373047 10553.9335937 599.607971191 150.776000977 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 4.91223 0.03682 0.05260 ++ {0.0} {} {} 53.43360 0.30884 0.13983 ++ {0.0} {} 0.0 -0.1282 0 {} 0 0 0 1 {} 4.88014 0.02202 0.00605 ++ {0.0} {} {} 53.48859 0.14017 0.01343 ++ {0.0} {} 0.0 -0.1187 0 {} 0 0 0 2 {} 4.86352 0.02972 0.03443 ++ {0.0} {} {} 53.23970 0.19074 0.20908 ++ {0.0} {} 0.0 0.2659 0 {} 0 0 0 3 {} 4.85117 0.03316 0.02286 ++ {0.0} {} {} 52.49324 0.27411 0.19657 ++ {0.0} {} 0.0 0.1621 0 {} 0 0 0 4 {} 4.82881 0.01686 0.02262 ++ {0.0} {} {} 53.46815 0.21579 0.28581 ++ {0.0} {} 0.0 0.3962 0 {} 0 0 0 5 {} 4.82256 0.03919 0.03062 ++ {0.0} {} {} 43.45428 0.35111 0.21620 ++ {0.0} {} 0.0 -0.1581 0 {} 0 0 0 6 {} 4.81626 0.03157 0.00679 ++ {0.0} {} {} 57.47788 0.29361 0.05234 ++ {0.0} {} 0.0 0.1213 0 {} 0 0 0 7 {} 4.81795 0.02929 0.01196 ++ {0.0} {} {} 56.92217 0.17952 0.13714 ++ {0.0} {} 0.0 0.1262 0 {} 0 0 0 8 {} 4.60280 0.04663 0.03892 ++ {0.0} {} {} 60.75348 0.22556 0.18441 ++ {0.0} {} 0.0 0.1836 0 {} 0 0 0 9 {} 4.58666 0.04645 0.05126 ++ {0.0} {} {} 55.67798 0.21624 0.24441 ++ {0.0} {} 0.0 0.2651 0 {} 0 0 0 10 {} 4.51508 0.04187 0.04275 ++ {0.0} {} {} 56.95152 0.24039 0.24508 ++ {0.0} {} 0.0 0.2326 0 {} 0 0 0 11 {} 4.43983 0.03797 0.06086 ++ {0.0} {} {} 63.24577 0.25532 0.39005 ++ {0.0} {} 0.0 0.6482 0 {} 0 0 0 12 {} 4.42146 0.07304 0.03996 ++ {0.0} {} {} 56.22661 0.37118 0.07841 ++ {0.0} {} 0.0 -0.1219 0 {} 0 0 0 13 {} 4.41320 0.05562 0.01583 ++ {0.0} {} {} 44.83348 0.24711 0.02749 ++ {0.0} {} 0.0 -0.1182 0 {} 0 0 0 14 {} 4.37699 0.04993 0.06296 ++ {0.0} {} {} 55.09695 0.24989 0.31302 ++ {0.0} {} 0.0 0.3326 0 {} 0 0 0 15 {} 4.36083 0.04051 0.02513 ++ {0.0} {} {} 63.72216 0.31641 0.19289 ++ {0.0} {} 0.0 0.1493 0 {} 0 0 0 16 {} 4.33330 0.05417 0.09374 ++ {0.0} {} {} 56.18301 0.38409 0.83297 ++ {0.0} {} 0.0 1.3305 0 {} 0 0 0 17 {} 4.30797 0.03135 0.09592 ++ {0.0} {} {} 56.59163 0.36844 0.52635 ++ {0.0} {} 0.0 0.6250 0 {} 0 0 0 18 {} 4.29670 0.03751 0.04044 ++ {0.0} {} {} 65.17236 0.25814 0.27934 ++ {0.0} {} 0.0 0.2490 0 {} 0 0 0 19 {} 4.26543 0.04552 0.03642 ++ {0.0} {} {} 68.51218 0.22779 0.17581 ++ {0.0} {} 0.0 -0.1758 0 {} 0 0 0 20 {} 4.25158 0.02401 0.08508 ++ {0.0} {} {} 57.48290 0.29498 0.44574 ++ {0.0} {} 0.0 0.5604 0 {} 0 0 0 21 {} 4.25243 0.05341 0.13381 ++ {0.0} {} {} 56.90120 0.42006 0.97750 ++ {0.0} {} 0.0 1.2819 0 {} 0 0 0 22 {} 4.23954 0.06838 0.09769 ++ {0.0} {} {} 56.47538 0.26317 0.37596 ++ {0.0} {} 0.0 0.5471 0 {} 0 0 0 23 {} 4.22117 0.04671 0.05216 ++ {0.0} {} {} 59.73098 0.23390 0.25996 ++ {0.0} {} 0.0 0.2641 0 {} 0 0 0 24 {} 4.21685 0.02379 0.07060 ++ {0.0} {} {} 58.30964 0.30224 0.41873 ++ {0.0} {} 0.0 0.3796 0 {} 0 0 0 25 {} 4.21084 0.10854 0.13395 ++ {0.0} {} {} 59.28806 0.26927 0.37162 ++ {0.0} {} 0.0 0.3761 0 {} 0 0 0 26 {} 4.18109 0.04378 0.05833 ++ {0.0} {} {} 58.57144 0.13370 0.47850 ++ {0.0} {} 0.0 0.3585 0 {} 0 0 0 27 {} 4.17340 0.10554 0.14160 ++ {0.0} {} {} 59.19146 0.30931 0.39991 ++ {0.0} {} 0.0 0.3801 0 {} 0 0 0 28 {} 4.16412 0.04793 0.05964 ++ {0.0} {} {} 60.39375 0.32379 0.39177 ++ {0.0} {} 0.0 0.3249 0 {} 0 0 0 29 {} 4.15444 0.05433 0.09564 ++ {0.0} {} {} 58.24161 0.30193 0.65811 ++ {0.0} {} 0.0 0.5606 0 {} 0 0 0 30 {} 4.15962 0.03841 0.07475 ++ {0.0} {} {} 57.45896 0.22585 0.46508 ++ {0.0} {} 0.0 1.5990 0 {} 0 0 0 31 {} 4.09660 0.04587 0.11272 ++ {0.0} {} {} 58.82261 0.27623 0.65259 ++ {0.0} {} 0.0 0.9506 0 {} 0 0 0 32 {} 4.07497 0.05381 0.09769 ++ {0.0} {} {} 58.35983 0.29059 0.52635 ++ {0.0} {} 0.0 0.6013 0 {} 0 0 0 33 {} 4.06259 0.04378 0.05298 ++ {0.0} {} {} 56.90139 0.24378 0.28936 ++ {0.0} {} 0.0 0.2892 0 {} 0 0 0 34 {} 4.04931 0.04125 0.05267 ++ {0.0} {} {} 60.10938 0.24725 0.33068 ++ {0.0} {} 0.0 0.3496 0 {} 0 0 0 35 {} 4.02391 0.04264 0.03737 ++ {0.0} {} {} 59.44318 0.23524 0.20507 ++ {0.0} {} 0.0 0.1955 0 {} 0 0 0 36 {} 4.02627 0.05066 0.08459 ++ {0.0} {} {} 58.92593 0.25929 0.41258 ++ {0.0} {} 0.0 0.7394 0 {} 0 0 0 37 {} 4.00637 0.04301 0.05552 ++ {0.0} {} {} 58.35807 0.22580 0.29518 ++ {0.0} {} 0.0 0.3676 0 {} 0 0 0 38 {} 3.89005 0.03989 0.03288 ++ {0.0} {} {} 66.94792 0.22082 0.17615 ++ {0.0} {} 0.0 0.1823 0 {} 0 0 0 39 {} 3.89038 0.06256 0.09585 ++ {0.0} {} {} 50.79849 0.30724 0.46051 ++ {0.0} {} 0.0 0.5908 0 {} 0 0 0 40 {} 3.88120 0.04390 0.05873 ++ {0.0} {} {} 59.47850 0.26586 0.34690 ++ {0.0} {} 0.0 0.3511 0 {} 0 0 0 41 {} 3.84045 0.04814 0.06024 ++ {0.0} {} {} 59.24419 0.26145 0.33506 ++ {0.0} {} 0.0 0.3034 0 {} 0 0 0 42 {} 3.82349 0.04620 0.05346 ++ {0.0} {} {} 60.18417 0.10905 0.27795 ++ {0.0} {} 0.0 0.2797 0 {} 0 0 0 43 {} 3.81650 0.04672 0.03659 ++ {0.0} {} {} 60.48402 0.11403 0.19907 ++ {0.0} {} 0.0 0.1749 0 {} 0 0 0 44 {} 3.80176 0.03216 0.03938 ++ {0.0} {} {} 50.83506 0.23389 0.11228 ++ {0.0} {} 0.0 0.1441 0 {} 0 0 0 45 {} 3.78272 0.03415 0.08948 ++ {0.0} {} {} 43.68492 0.25291 0.48188 ++ {0.0} {} 0.0 -1.6345 0 {} 0 0 0 46 {} 3.72016 0.06161 0.03298 ++ {0.0} {} {} 44.83574 0.25578 0.08458 ++ {0.0} {} 0.0 -0.1295 0 {} 0 0 0 47 {} 3.69907 0.04817 0.07343 ++ {0.0} {} {} 50.73568 0.24791 0.35762 ++ {0.0} {} 0.0 0.4974 0 {} 0 0 0 48 {} 3.33005 0.05314 0.04790 ++ {0.0} {} {} 43.35382 0.31141 0.25215 ++ {0.0} {} 0.0 -0.1792 0 {} 0 0 0 49 {} 3.24198 0.04766 0.04701 ++ {0.0} {} {} 43.10894 0.09358 0.09162 ++ {0.0} {} 0.0 -0.2214 0 {} 0 0 0 50 {} 3.21987 0.12412 0.12052 ++ {0.0} {} {} 43.04863 0.15304 0.15209 ++ {0.0} {} 0.0 -0.2183 0 {} 0 0 0 51 {} 3.21191 0.09889 0.08897 ++ {0.0} {} {} 44.01071 0.26317 0.37596 ++ {0.0} {} 0.0 0.2009 0 {} 0 0 0 52 {} 3.21131 0.09491 0.08463 ++ {0.0} {} {} 42.86525 0.26317 0.37596 ++ {0.0} {} 0.0 -0.2020 0 {} 0 0 0 53 {} 3.20575 0.06604 0.19946 ++ {0.0} {} {} 43.43166 0.28323 0.58024 ++ {0.0} {} 0.0 6.1455 0 {} 0 0 0 54 {} 2.77586 0.04278 0.06529 ++ {0.0} {} {} 40.90013 0.23464 0.34322 ++ {0.0} {} 0.0 0.4713 0 {} 0 0 0 55 {} 2.73135 0.04838 0.03109 ++ {0.0} {} {} 43.00541 0.24039 0.16549 ++ {0.0} {} 0.0 0.1564 0 {} 0 0 0 56 {} 2.65316 0.04734 0.06763 ++ {0.0} {} {} 31.99654 0.25403 0.36716 ++ {0.0} {} 0.0 0.4833 0 {} 0 0 0 57 {} 2.59844 0.04734 0.06763 ++ {0.0} {} {} 31.99272 0.25297 0.36284 ++ {0.0} {} 0.0 0.4734 0 {} 0 0 0 58 {} 2.57582 0.06571 0.06043 ++ {0.0} {} {} 37.12251 0.26383 0.24164 ++ {0.0} {} 0.0 0.2024 0 {} 0 0 0 59 {} 2.54581 0.07891 0.11272 ++ {0.0} {} {} 34.13242 0.32893 0.55324 ++ {0.0} {} 0.0 1.0781 0 {} 0 0 0 60 {} 2.49640 0.05500 0.04099 ++ {0.0} {} {} 43.00292 0.25241 0.18724 ++ {0.0} {} 0.0 0.1659 0 {} 0 0 0 61 {} 2.45942 0.06708 0.06567 ++ {0.0} {} {} 35.07642 0.27042 0.26518 ++ {0.0} {} 0.0 0.2205 0 {} 0 0 0 62 {} 2.44467 0.03916 0.06488 ++ {0.0} {} {} 35.69407 0.25028 0.37579 ++ {0.0} {} 0.0 0.5758 0 {} 0 0 0 63 {} 2.43311 0.04568 0.13836 ++ {0.0} {} {} 33.60890 0.24223 0.47895 ++ {0.0} {} 0.0 1.2924 0 {} 0 0 0 64 {} 2.41867 0.08364 0.11949 ++ {0.0} {} {} 36.51456 0.34944 0.49919 ++ {0.0} {} 0.0 0.5863 0 {} 0 0 0 65 {} 2.42370 0.05786 0.08266 ++ {0.0} {} {} 36.24417 0.26317 0.37596 ++ {0.0} {} 0.0 0.4992 0 {} 0 0 0 66 {} 2.40411 0.04880 0.10006 ++ {0.0} {} {} 37.20298 0.25626 0.43725 ++ {0.0} {} 0.0 0.7757 0 {} 0 0 0 67 {} 2.39286 0.02398 0.03127 ++ {0.0} {} {} 32.20166 0.26054 0.14907 ++ {0.0} {} 0.0 -0.1440 0 {} 0 0 0 68 {} 2.38060 0.07698 0.21253 ++ {0.0} {} {} 33.95982 0.45963 0.83286 ++ {0.0} {} 0.0 1.9612 0 {} 0 0 0 69 {} 2.36530 0.06203 0.05281 ++ {0.0} {} {} 29.56492 0.27049 0.22810 ++ {0.0} {} 0.0 -0.1929 0 {} 0 0 0 70 {} 2.35642 0.06580 0.19205 ++ {0.0} {} {} 34.39669 0.30794 0.52038 ++ {0.0} {} 0.0 1.5655 0 {} 0 0 0 71 {} 2.31277 0.05963 0.04581 ++ {0.0} {} {} 28.91723 0.24009 0.18621 ++ {0.0} {} 0.0 -0.1715 0 {} 0 0 0 72 {} 2.29709 0.10514 0.20607 ++ {0.0} {} {} 36.42250 0.35666 0.71799 ++ {0.0} {} 0.0 1.6520 0 {} 0 0 0 73 {} 2.30018 0.05327 0.07007 ++ {0.0} {} {} 32.16143 0.22394 0.29869 ++ {0.0} {} 0.0 -0.3702 0 {} 0 0 0 74 {} 2.28697 0.02026 0.05129 ++ {0.0} {} {} 33.82971 0.25794 0.29307 ++ {0.0} {} 0.0 0.2810 0 {} 0 0 0 75 {} 2.27444 0.07677 0.08441 ++ {0.0} {} {} 37.11158 0.31725 0.34424 ++ {0.0} {} 0.0 0.2498 0 {} 0 0 0 76 {} 2.27292 0.03256 0.05767 ++ {0.0} {} {} 27.71708 0.19642 0.14724 ++ {0.0} {} 0.0 -0.1761 0 {} 0 0 0 77 {} 2.21053 0.02477 0.03918 ++ {0.0} {} {} 27.71625 0.19644 0.12896 ++ {0.0} {} 0.0 -0.1639 0 {} 0 0 0 78 {} 2.20404 0.05518 0.04659 ++ {0.0} {} {} 35.07685 0.23905 0.20440 ++ {0.0} {} 0.0 0.1870 0 {} 0 0 0 79 {} 2.18993 0.09855 0.16801 ++ {0.0} {} {} 28.51001 0.26657 0.52635 ++ {0.0} {} 0.0 -0.6083 0 {} 0 0 0 80 {} 2.14900 0.09264 0.19510 ++ {0.0} {} {} 29.44393 0.55274 0.95700 ++ {0.0} {} 0.0 -0.6833 0 {} 0 0 0 81 {} 2.14714 0.07627 0.12104 ++ {0.0} {} {} 28.81290 0.36844 0.52635 ++ {0.0} {} 0.0 -0.6246 0 {} 0 0 0 82 {} 2.13246 0.07427 0.14368 ++ {0.0} {} {} 30.40590 0.27440 0.53407 ++ {0.0} {} 0.0 -0.6259 0 {} 0 0 0 83 {} 2.11893 0.05295 0.09216 ++ {0.0} {} {} 28.31072 0.27766 0.38843 ++ {0.0} {} 0.0 -0.4727 0 {} 0 0 0 84 {} 2.12366 0.02150 0.04988 ++ {0.0} {} {} 17.08285 0.25699 0.51915 ++ {0.0} {} 0.0 -2.1958 0 {} 0 0 0 85 {} 2.08980 0.03832 0.01467 ++ {0.0} {} {} 27.85410 0.22220 0.05276 ++ {0.0} {} 0.0 -0.1302 0 {} 0 0 0 86 {} 2.07679 0.05928 0.07427 ++ {0.0} {} {} 32.49427 0.27183 0.35087 ++ {0.0} {} 0.0 -0.3278 0 {} 0 0 0 87 {} 2.06699 0.08260 0.20704 ++ {0.0} {} {} 29.82069 0.34303 0.82712 ++ {0.0} {} 0.0 -0.6935 0 {} 0 0 0 88 {} 2.05702 0.06838 0.09769 ++ {0.0} {} {} 30.58140 0.26317 0.37596 ++ {0.0} {} 0.0 -0.3321 0 {} 0 0 0 89 {} 2.05529 0.08302 0.04891 ++ {0.0} {} {} 31.07972 0.29368 0.25179 ++ {0.0} {} 0.0 -0.1276 0 {} 0 0 0 90 {} 2.03724 0.04722 0.08316 ++ {0.0} {} {} 27.49349 0.28787 0.47719 ++ {0.0} {} 0.0 -0.8087 0 {} 0 0 0 91 {} 2.02910 0.12584 0.22489 ++ {0.0} {} {} 30.01776 0.47798 1.02535 ++ {0.0} {} 0.0 -0.7121 0 {} 0 0 0 92 {} 2.02384 0.05087 0.04600 ++ {0.0} {} {} 32.86318 0.21525 0.18650 ++ {0.0} {} 0.0 0.1951 0 {} 0 0 0 93 {} 2.01377 0.07604 0.05391 ++ {0.0} {} {} 32.19711 0.29098 0.17793 ++ {0.0} {} 0.0 -0.1531 0 {} 0 0 0 94 {} 2.00414 0.06361 0.09449 ++ {0.0} {} {} 29.38115 0.39612 0.57738 ++ {0.0} {} 0.0 -0.4260 0 {} 0 0 0 95 {} 1.99270 0.05529 0.00619 ++ {0.0} {} {} 27.87669 0.25718 0.01770 ++ {0.0} {} 0.0 -0.1163 0 {} 0 0 0 96 {} 1.96995 0.05519 0.06882 ++ {0.0} {} {} 32.49120 0.32270 0.45625 ++ {0.0} {} 0.0 -0.3326 0 {} 0 0 0 97 {} 1.93733 0.07460 0.18689 ++ {0.0} {} {} 30.55573 0.53545 1.31108 ++ {0.0} {} 0.0 -0.7992 0 {} 0 0 0 98 {} 1.88665 0.05639 0.06359 ++ {0.0} {} {} 32.14709 0.25153 0.28281 ++ {0.0} {} 0.0 -0.2678 0 {} 0 0 0 99 {} 1.88420 0.06023 0.08041 ++ {0.0} {} {} 28.04236 0.23858 0.30889 ++ {0.0} {} 0.0 -0.3616 0 {} 0 0 0 100 {} 1.86864 0.07891 0.11272 ++ {0.0} {} {} 30.76859 0.46911 0.64349 ++ {0.0} {} 0.0 -0.5492 0 {} 0 0 0 101 {} 1.80900 0.04929 0.03992 ++ {0.0} {} {} 41.36620 0.23996 0.19813 ++ {0.0} {} 0.0 -0.1809 0 {} 0 0 0 102 {} 1.80861 0.11760 0.18266 ++ {0.0} {} {} 31.03970 0.38862 0.66312 ++ {0.0} {} 0.0 -0.7428 0 {} 0 0 0 103 {} 1.76264 0.05671 0.04676 ++ {0.0} {} {} 32.85760 0.21871 0.17255 ++ {0.0} {} 0.0 0.1823 0 {} 0 0 0 104 {} 1.75963 0.03227 0.02514 ++ {0.0} {} {} 26.97929 0.15201 0.09683 ++ {0.0} {} 0.0 0.1646 0 {} 0 0 0 105 {} 1.75217 0.09563 0.21268 ++ {0.0} {} {} 27.39246 0.32379 0.61641 ++ {0.0} {} 0.0 -1.1970 0 {} 0 0 0 106 {} 1.70160 0.17558 0.02300 ++ {0.0} {} {} 26.79008 0.16370 0.01680 ++ {0.0} {} 0.0 0.1178 0 {} 0 0 0 107 {} 1.65238 0.06377 0.06292 ++ {0.0} {} {} 28.00878 0.27571 0.27224 ++ {0.0} {} 0.0 -0.2226 0 {} 0 0 0 108 {} 1.64894 0.10162 0.18725 ++ {0.0} {} {} 27.20470 0.39835 0.62455 ++ {0.0} {} 0.0 -1.2646 0 {} 0 0 0 109 {} 1.60175 0.05237 0.04216 ++ {0.0} {} {} 41.35873 0.23905 0.19020 ++ {0.0} {} 0.0 -0.1749 0 {} 0 0 0 110 {} 1.48378 0.07150 0.01870 ++ {0.0} {} {} 27.07745 0.24071 0.03315 ++ {0.0} {} 0.0 -0.1188 0 {} 0 0 0 111 {} 1.45146 0.05348 0.06373 ++ {0.0} {} {} 26.46590 0.23911 0.28088 ++ {0.0} {} 0.0 -0.2976 0 {} 0 0 0 112 {} 1.24437 0.03623 0.00111 ++ {0.0} {} {} 21.53669 0.12039 0.00259 ++ {0.0} {} 0.0 -0.1142 0 {} 0 0 0 113 {} 1.24189 0.03228 0.10029 ++ {0.0} {} {} 21.81702 0.22866 0.37933 ++ {0.0} {} 0.0 1.1510 0 {} 0 0 0 114 {} 0.92083 0.02607 0.05155 ++ {0.0} {} {} 24.64457 0.21525 0.41969 ++ {0.0} {} 0.0 1.6574 0 {} 0 0 0 115 {} 0.88468 0.03080 0.05961 ++ {0.0} {} {} 23.45894 0.25037 0.44080 ++ {0.0} {} 0.0 1.6548 0 {} 0 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 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 5 2 . . C 13 C-aliphatic . . 9649.310 Hz . . . 46.072 . . 30871 5 3 . . N 15 N 1 . 1399.997 Hz . . . 119.150 . . 30871 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 20191213_JR22_gc_co_nh_S.nv 2101.41186523 9649.31054687 1399.99694824 599.607971191 150.776992798 60.7649993896 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 N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.02976 0.05793 0.06988 ++ {0.0} {} {} 30.88165 0.70008 0.92058 ++ {0.0} {} {} 126.90813 0.47061 0.61884 ++ {0.0} {} 0.0 0.0559 0 {} 0 0 0 1 {} 8.03038 0.05583 0.08098 ++ {0.0} {} {} 27.03536 0.90887 1.42121 ++ {0.0} {} {} 126.92274 0.47396 0.70116 ++ {0.0} {} 0.0 0.0735 0 {} 0 0 0 2 {} 8.02609 0.03854 0.03055 ++ {0.0} {} {} 56.15929 0.85994 0.63802 ++ {0.0} {} {} 126.83932 0.53109 0.39403 ++ {0.0} {} 0.0 0.0304 0 {} 0 0 0 3 {} 8.02737 0.05494 0.08780 ++ {0.0} {} {} 43.40115 0.74541 1.58986 ++ {0.0} {} {} 126.88626 0.48865 0.99137 ++ {0.0} {} 0.0 0.1383 0 {} 0 0 0 4 {} 7.90028 0.03457 0.05157 ++ {0.0} {} {} 56.43379 0.76326 1.41641 ++ {0.0} {} {} 126.46824 0.51436 0.86034 ++ {0.0} {} 0.0 0.0907 0 {} 0 0 0 5 {} 7.90124 0.03507 0.08535 ++ {0.0} {} {44.CD} 43.56407 0.99249 1.94741 ++ {0.0} {} {} 126.47787 0.50207 1.44562 ++ {0.0} {} 0.0 0.5381 0 {} 0 0 0 6 {} 7.90023 0.03434 0.06256 ++ {0.0} {} {} 30.72467 0.75218 1.81126 ++ {0.0} {} {} 126.48371 0.50621 1.26878 ++ {0.0} {} 0.0 0.2138 0 {} 0 0 0 7 {} 7.89987 0.03554 0.07498 ++ {0.0} {} {44.CG} 27.05176 0.85333 1.70185 ++ {0.0} {} {} 126.48734 0.49961 1.26862 ++ {0.0} {} 0.0 0.2700 0 {} 0 0 0 8 {} 8.37243 0.04333 0.06371 ++ {0.0} {} {4.CD} 43.26409 0.68448 1.03036 ++ {0.0} {} {} 123.14576 0.79698 1.25152 ++ {0.0} {} 0.0 0.0774 0 {} 0 0 0 9 {} 8.70198 0.02874 0.03078 ++ {0.0} {} {} 36.20994 0.78471 0.83605 ++ {0.0} {} {} 123.15211 0.57913 0.61702 ++ {0.0} {} 0.0 0.0409 0 {} 0 0 0 10 {} 8.37754 0.02841 0.02480 ++ {0.0} {} {} 31.06308 0.94837 0.78318 ++ {0.0} {} {} 123.13084 0.68945 0.56936 ++ {0.0} {} 0.0 0.0326 0 {} 0 0 0 11 {} 8.37827 0.03255 0.03344 ++ {0.0} {} {4.CG} 27.06101 1.00275 1.03737 ++ {0.0} {} {} 123.09815 0.71854 0.74445 ++ {0.0} {} 0.0 0.0397 0 {} 0 0 0 12 {} 8.28042 0.03450 0.02139 ++ {0.0} {} {} 59.46359 0.83379 0.32010 ++ {0.0} {} {} 122.63612 0.50615 0.19431 ++ {0.0} {} 0.0 0.0237 0 {} 0 0 0 13 {} 8.29004 0.03944 0.06158 ++ {0.0} {} {32.CD} 43.44072 0.79222 1.41454 ++ {0.0} {} {} 122.61199 0.47703 0.74675 ++ {0.0} {} 0.0 0.0881 0 {} 0 0 0 14 {} 8.28753 0.03424 0.03867 ++ {0.0} {} {} 30.63251 0.81004 0.95767 ++ {0.0} {} {} 122.63088 0.47623 0.56302 ++ {0.0} {} 0.0 0.0468 0 {} 0 0 0 15 {} 8.28542 0.02984 0.03179 ++ {0.0} {} {32.CG} 28.54443 0.91142 0.98082 ++ {0.0} {} {} 122.62577 0.49853 0.53649 ++ {0.0} {} 0.0 0.0414 0 {} 0 0 0 16 {} 8.38141 0.02816 0.04644 ++ {0.0} {} {} 66.99545 0.85218 1.66805 ++ {0.0} {} {} 122.40806 0.65901 1.16949 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0 17 {} 8.40431 0.02782 0.01275 ++ {0.0} {} {} 38.75271 0.73829 0.35056 ++ {0.0} {} {} 122.28815 0.68100 0.32336 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0 18 {} 8.38436 0.03413 0.05492 ++ {0.0} {} {27.CG2} 21.68558 0.77952 1.64813 ++ {0.0} {} {} 122.38647 0.66212 1.18755 ++ {0.0} {} 0.0 0.1321 0 {} 0 0 0 19 {} 8.28319 0.03423 0.05652 ++ {0.0} {} {33.CA} 56.91735 0.69193 1.20808 ++ {0.0} {} {} 121.86776 0.55703 1.13098 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0 20 {} 8.45883 0.01484 0.03433 ++ {0.0} {} {} 36.38804 0.71171 0.73961 ++ {0.0} {} {} 122.05336 0.85553 0.90686 ++ {0.0} {} 0.0 0.0398 0 {} 0 0 0 21 {} 8.21060 0.06838 0.09769 ++ {0.0} {} {} 36.45464 0.75822 1.02209 ++ {0.0} {} {} 121.90366 0.23099 0.68502 ++ {0.0} {} 0.0 0.0587 0 {} 0 0 0 22 {} 8.26735 0.06493 0.09232 ++ {0.0} {} {} 33.89730 0.72711 1.06866 ++ {0.0} {} {} 122.00718 0.99656 1.37221 ++ {0.0} {} 0.0 0.0722 0 {} 0 0 0 23 {} 8.47892 0.01181 0.01228 ++ {0.0} {} {} 56.43920 0.76707 0.36486 ++ {0.0} {} {} 121.71159 0.86569 0.40710 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0 24 {} 8.42398 0.01829 0.03668 ++ {0.0} {} {} 56.75436 0.78936 0.69718 ++ {0.0} {} {} 121.65388 1.05488 0.95307 ++ {0.0} {} 0.0 0.0343 0 {} 0 0 0 25 {} 8.20915 0.01578 0.02254 ++ {0.0} {} {} 56.73312 0.83659 0.02340 ++ {0.0} {} {} 121.73070 0.88041 0.02458 ++ {0.0} {} 0.0 0.0194 0 {} 0 0 0 26 {} 8.24773 0.04088 0.04079 ++ {0.0} {} {} 56.14971 0.93524 0.93212 ++ {0.0} {} {} 121.69691 0.88562 0.88282 ++ {0.0} {} 0.0 0.0381 0 {} 0 0 0 27 {} 8.25021 0.04266 0.10028 ++ {0.0} {} {32.CD} 43.36315 0.70515 1.53259 ++ {0.0} {} {} 121.58785 0.54838 1.21221 ++ {0.0} {} 0.0 0.1738 0 {} 0 0 0 28 {} 8.47754 0.02498 0.02752 ++ {0.0} {} {} 43.27055 0.70364 0.78254 ++ {0.0} {} {} 121.69268 0.71315 0.79350 ++ {0.0} {} 0.0 0.0431 0 {} 0 0 0 29 {} 8.28204 0.03758 0.12775 ++ {0.0} {} {33.CB} 36.54161 1.05650 1.90196 ++ {0.0} {} {} 121.84943 0.57002 1.57070 ++ {0.0} {} 0.0 0.2137 0 {} 0 0 0 30 {} 8.41940 0.04647 0.08860 ++ {0.0} {} {} 36.26986 0.71635 1.04946 ++ {0.0} {} {} 121.79602 0.87341 1.51073 ++ {0.0} {} 0.0 0.0715 0 {} 0 0 0 31 {} 8.62033 0.06801 0.02526 ++ {0.0} {} {} 34.00829 0.84947 0.52989 ++ {0.0} {} {} 121.57979 0.97406 0.63322 ++ {0.0} {} 0.0 0.0278 0 {} 0 0 0 32 {} 8.47343 0.02630 0.03757 ++ {0.0} {} {} 33.80122 0.69597 0.79374 ++ {0.0} {} {} 121.62789 0.91007 1.02465 ++ {0.0} {} 0.0 0.0445 0 {} 0 0 0 33 {} 8.24959 0.03676 0.06731 ++ {0.0} {} {} 31.14144 0.89003 1.49896 ++ {0.0} {} {} 121.59808 0.57055 0.96960 ++ {0.0} {} 0.0 0.0812 0 {} 0 0 0 34 {} 8.25344 0.04629 0.06561 ++ {0.0} {} {32.CG} 27.20943 0.70099 1.06175 ++ {0.0} {} {} 121.59039 0.57411 0.95657 ++ {0.0} {} 0.0 0.0788 0 {} 0 0 0 35 {} 8.19414 0.03293 0.05538 ++ {0.0} {} {} 58.98396 0.82403 1.67587 ++ {0.0} {} {} 121.16512 0.47845 0.85552 ++ {0.0} {} 0.0 0.1231 0 {} 0 0 0 36 {} 8.40268 0.03516 0.01624 ++ {0.0} {} {} 50.77225 0.75441 0.32989 ++ {0.0} {} {} 121.18963 0.51013 0.22307 ++ {0.0} {} 0.0 0.0245 0 {} 0 0 0 37 {} 8.36014 0.03491 0.13231 ++ {0.0} {} {31.CD} 43.43361 0.79038 1.89993 ++ {0.0} {} {} 121.37975 0.60777 1.51787 ++ {0.0} {} 0.0 0.2824 0 {} 0 0 0 38 {} 8.44090 0.07999 0.09799 ++ {0.0} {} {} 33.84046 0.70475 0.97231 ++ {0.0} {} {} 121.34560 0.76949 1.08912 ++ {0.0} {} 0.0 0.0617 0 {} 0 0 0 39 {} 8.19405 0.03742 0.10418 ++ {0.0} {} {12.CG} 34.14917 0.82642 1.85440 ++ {0.0} {} {} 121.17405 0.47775 1.22163 ++ {0.0} {} 0.0 0.3215 0 {} 0 0 0 40 {} 8.40135 0.03539 0.03596 ++ {0.0} {} {} 32.08285 1.06908 1.10653 ++ {0.0} {} {} 121.28111 0.69109 0.70395 ++ {0.0} {} 0.0 0.0390 0 {} 0 0 0 41 {} 8.35907 0.03820 0.06724 ++ {0.0} {} {} 31.00497 0.87968 1.67969 ++ {0.0} {} {} 121.39102 0.55925 1.11080 ++ {0.0} {} 0.0 0.1137 0 {} 0 0 0 42 {} 8.35933 0.03736 0.07388 ++ {0.0} {} {31.CG} 27.38819 0.66099 1.20611 ++ {0.0} {} {} 121.37370 0.61650 1.25525 ++ {0.0} {} 0.0 0.1311 0 {} 0 0 0 43 {} 8.52003 0.03968 0.03385 ++ {0.0} {} {} 63.31894 0.64976 0.59380 ++ {0.0} {} {} 120.89281 0.56466 0.51603 ++ {0.0} {} 0.0 0.0352 0 {} 0 0 0 44 {} 7.78873 0.03909 0.06469 ++ {0.0} {} {} 60.14372 0.82703 1.61800 ++ {0.0} {} {} 120.83245 0.49206 0.89256 ++ {0.0} {} 0.0 0.1166 0 {} 0 0 0 45 {} 8.18049 0.01727 0.00061 ++ {0.0} {} {} 57.06285 0.98374 0.01079 ++ {0.0} {} {} 120.99872 0.80232 0.00877 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 46 {} 8.51733 0.03333 0.04578 ++ {0.0} {} {3.CD} 50.72000 0.78830 1.09863 ++ {0.0} {} {} 120.88601 0.55176 0.76897 ++ {0.0} {} 0.0 0.0631 0 {} 0 0 0 47 {} 7.78821 0.04017 0.09745 ++ {0.0} {} {25.CG} 37.13876 0.87438 1.89228 ++ {0.0} {} {} 120.82912 0.47511 1.12844 ++ {0.0} {} 0.0 0.2809 0 {} 0 0 0 48 {} 8.51796 0.03884 0.05114 ++ {0.0} {} {} 32.15108 0.81604 1.18758 ++ {0.0} {} {} 120.88631 0.53101 0.74660 ++ {0.0} {} 0.0 0.0644 0 {} 0 0 0 49 {} 8.51843 0.04277 0.07198 ++ {0.0} {} {3.CG} 27.53010 0.92174 1.58600 ++ {0.0} {} {} 120.89215 0.56562 1.03491 ++ {0.0} {} 0.0 0.0961 0 {} 0 0 0 50 {} 8.39304 0.02827 0.01187 ++ {0.0} {} {} 60.36991 0.55032 0.22980 ++ {0.0} {} {} 120.54205 0.60515 0.25269 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0 51 {} 8.23933 0.03087 0.06159 ++ {0.0} {} {} 59.00301 0.86480 1.58923 ++ {0.0} {} {} 120.44034 0.49117 0.78996 ++ {0.0} {} 0.0 0.0977 0 {} 0 0 0 52 {} 8.13309 0.03347 0.02760 ++ {0.0} {} {} 56.96567 0.95821 0.56799 ++ {0.0} {} {} 120.59997 0.73148 0.43209 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0 53 {} 7.85676 0.03714 0.07270 ++ {0.0} {} {} 57.01979 0.98161 1.83983 ++ {0.0} {} {} 120.61680 0.62338 1.25113 ++ {0.0} {} 0.0 0.2064 0 {} 0 0 0 54 {} 8.09991 0.00615 0.00057 ++ {0.0} {} {} 56.67530 0.88156 0.03693 ++ {0.0} {} {} 120.66428 0.50539 0.02117 ++ {0.0} {} 0.0 0.0195 0 {} 0 0 0 55 {} 8.36878 0.03617 0.06338 ++ {0.0} {} {} 55.12576 0.86971 1.66979 ++ {0.0} {} {} 120.55792 0.62303 1.18736 ++ {0.0} {} 0.0 0.1290 0 {} 0 0 0 56 {} 8.46949 0.03049 0.07286 ++ {0.0} {} {} 38.38263 0.69599 1.65412 ++ {0.0} {} {} 120.70560 0.49746 1.20683 ++ {0.0} {} 0.0 0.2565 0 {} 0 0 0 57 {} 8.23866 0.03753 0.09001 ++ {0.0} {} {34.CG} 36.33051 0.64116 1.51388 ++ {0.0} {} {} 120.44238 0.79805 1.97996 ++ {0.0} {} 0.0 0.2714 0 {} 0 0 0 58 {} 8.13454 0.02547 0.11272 ++ {0.0} {} {20.CG} 36.50169 0.79033 1.47700 ++ {0.0} {} {} 120.65269 0.60564 1.15429 ++ {0.0} {} 0.0 0.1020 0 {} 0 0 0 59 {} 8.07489 0.01894 0.02999 ++ {0.0} {} {} 36.49509 0.74846 0.44046 ++ {0.0} {} {} 120.54228 0.63999 0.37663 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 60 {} 7.85785 0.03707 0.12751 ++ {0.0} {} {} 36.48756 0.79923 1.78145 ++ {0.0} {} {} 120.61797 0.63161 1.37137 ++ {0.0} {} 0.0 0.5625 0 {} 0 0 0 61 {} 8.39038 0.03381 0.08400 ++ {0.0} {} {} 35.59581 1.03741 1.49293 ++ {0.0} {} {} 120.48971 0.51826 1.29836 ++ {0.0} {} 0.0 0.2828 0 {} 0 0 0 62 {} 8.36966 0.03916 0.09949 ++ {0.0} {} {43.CB} 34.10659 0.96626 1.70223 ++ {0.0} {} {} 120.56647 0.66260 1.45101 ++ {0.0} {} 0.0 0.3477 0 {} 0 0 0 63 {} 8.09156 0.03490 0.04255 ++ {0.0} {} {} 59.19182 0.79476 0.99265 ++ {0.0} {} {} 120.25169 0.72152 0.92232 ++ {0.0} {} 0.0 0.0510 0 {} 0 0 0 64 {} 8.08993 0.03529 0.07816 ++ {0.0} {} {} 43.58949 0.99536 1.91866 ++ {0.0} {} {} 120.18509 0.62312 1.38859 ++ {0.0} {} 0.0 0.3628 0 {} 0 0 0 65 {} 7.82192 0.03328 0.05963 ++ {0.0} {} {6.CD} 43.30547 0.71579 1.57536 ++ {0.0} {} {} 120.38977 0.46459 0.84634 ++ {0.0} {} 0.0 0.1425 0 {} 0 0 0 66 {} 8.51363 0.03531 0.07753 ++ {0.0} {} {14.CG} 35.64995 0.80863 1.83206 ++ {0.0} {} {} 120.07262 0.45460 1.05508 ++ {0.0} {} 0.0 0.3024 0 {} 0 0 0 67 {} 8.09000 0.03443 0.06060 ++ {0.0} {} {} 29.94141 0.84578 1.77698 ++ {0.0} {} {} 120.19270 0.62500 1.23724 ++ {0.0} {} 0.0 0.1647 0 {} 0 0 0 68 {} 7.82283 0.02722 0.04284 ++ {0.0} {} {} 29.95619 0.78963 1.34344 ++ {0.0} {} {} 120.35080 0.47259 0.72783 ++ {0.0} {} 0.0 0.0832 0 {} 0 0 0 69 {} 8.09186 0.03304 0.05533 ++ {0.0} {} {} 27.12795 0.79311 1.54052 ++ {0.0} {} {} 120.26245 0.61361 1.15786 ++ {0.0} {} 0.0 0.1263 0 {} 0 0 0 70 {} 7.82267 0.02868 0.04948 ++ {0.0} {} {6.CG} 27.21889 0.67111 1.04529 ++ {0.0} {} {} 120.40820 0.64367 1.18798 ++ {0.0} {} 0.0 0.0865 0 {} 0 0 0 71 {} 8.08358 0.03118 0.03526 ++ {0.0} {} {} 60.53344 0.95060 1.10915 ++ {0.0} {} {} 120.04008 0.43564 0.50734 ++ {0.0} {} 0.0 0.0458 0 {} 0 0 0 72 {} 8.51419 0.03598 0.05301 ++ {0.0} {} {} 59.36038 0.68465 1.15610 ++ {0.0} {} {} 120.04703 0.45819 0.74663 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0 73 {} 8.29664 0.03461 0.05584 ++ {0.0} {} {} 58.34491 0.70333 1.20312 ++ {0.0} {} {} 119.89647 0.67421 1.13706 ++ {0.0} {} 0.0 0.0963 0 {} 0 0 0 74 {} 8.26957 0.03775 0.03120 ++ {0.0} {} {} 45.53662 0.96171 0.82127 ++ {0.0} {} {} 119.82076 0.58803 0.50216 ++ {0.0} {} 0.0 0.0334 0 {} 0 0 0 75 {} 8.29655 0.03667 0.07892 ++ {0.0} {} {} 34.26250 0.71744 1.82989 ++ {0.0} {} {} 119.91074 0.62912 1.35218 ++ {0.0} {} 0.0 0.2807 0 {} 0 0 0 76 {} 8.41831 0.03249 0.04209 ++ {0.0} {} {} 65.21957 0.73869 0.98828 ++ {0.0} {} {} 119.42712 0.51359 0.68712 ++ {0.0} {} 0.0 0.0578 0 {} 0 0 0 77 {} 8.48164 0.03213 0.03069 ++ {0.0} {} {} 63.75765 0.70468 0.64833 ++ {0.0} {} {} 119.49580 0.68510 0.63104 ++ {0.0} {} 0.0 0.0354 0 {} 0 0 0 78 {} 8.01579 0.03470 0.07329 ++ {0.0} {} {} 59.25664 0.69051 1.49940 ++ {0.0} {} {} 119.40760 0.50797 1.08556 ++ {0.0} {} 0.0 0.1576 0 {} 0 0 0 79 {} 8.34789 0.03517 0.06633 ++ {0.0} {} {} 58.33766 0.69813 1.52246 ++ {0.0} {} {} 119.43856 0.53228 1.08897 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0 80 {} 8.47822 0.03180 0.04372 ++ {0.0} {} {} 50.86476 0.70353 0.89112 ++ {0.0} {} {} 119.48668 0.77386 0.99302 ++ {0.0} {} 0.0 0.0522 0 {} 0 0 0 81 {} 8.41944 0.03264 0.04827 ++ {0.0} {} {} 50.96613 0.80967 1.32362 ++ {0.0} {} {} 119.41392 0.53269 0.79737 ++ {0.0} {} 0.0 0.0751 0 {} 0 0 0 82 {} 7.82963 0.03355 0.05866 ++ {0.0} {} {} 41.34221 0.69379 1.47551 ++ {0.0} {} {} 119.49104 0.66583 1.21607 ++ {0.0} {} 0.0 0.1516 0 {} 0 0 0 83 {} 8.07465 0.02113 0.02029 ++ {0.0} {} {} 34.14640 0.86293 0.36170 ++ {0.0} {} {} 119.44119 0.53078 0.22248 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0 84 {} 8.34942 0.03489 0.09385 ++ {0.0} {} {40.CG} 33.60425 0.89230 1.88093 ++ {0.0} {} {} 119.43034 0.52896 1.51517 ++ {0.0} {} 0.0 0.4667 0 {} 0 0 0 85 {} 8.01721 0.03368 0.07039 ++ {0.0} {} {11.CG} 32.85708 0.67745 1.87755 ++ {0.0} {} {} 119.41534 0.51217 1.24635 ++ {0.0} {} 0.0 0.2709 0 {} 0 0 0 86 {} 8.48123 0.03279 0.04786 ++ {0.0} {} {} 32.21587 0.77902 1.13276 ++ {0.0} {} {} 119.49618 0.72102 1.04245 ++ {0.0} {} 0.0 0.0673 0 {} 0 0 0 87 {} 8.42035 0.03769 0.05287 ++ {0.0} {} {} 32.18224 0.79983 1.34090 ++ {0.0} {} {} 119.38863 0.51083 0.77898 ++ {0.0} {} 0.0 0.0806 0 {} 0 0 0 88 {} 8.41729 0.03455 0.05539 ++ {0.0} {} {} 27.89102 0.68465 1.15316 ++ {0.0} {} {} 119.37868 0.47094 0.76745 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0 89 {} 8.47845 0.03753 0.05657 ++ {0.0} {} {} 27.39062 0.73086 1.05484 ++ {0.0} {} {} 119.51461 0.75100 1.08473 ++ {0.0} {} 0.0 0.0687 0 {} 0 0 0 90 {} 7.82830 0.02584 0.04287 ++ {0.0} {} {} 24.54008 1.10804 1.58291 ++ {0.0} {} {} 119.51187 0.70774 1.17842 ++ {0.0} {} 0.0 0.1064 0 {} 0 0 0 91 {} 8.22993 0.03779 0.08059 ++ {0.0} {} {} 58.91589 0.71161 1.83227 ++ {0.0} {} {} 119.17777 0.65021 1.33691 ++ {0.0} {} 0.0 0.2462 0 {} 0 0 0 92 {} 7.97438 0.03693 0.06110 ++ {0.0} {} {} 58.43859 0.88649 1.98340 ++ {0.0} {} {} 119.11631 0.61390 1.22571 ++ {0.0} {} 0.0 0.1634 0 {} 0 0 0 93 {} 7.81177 0.03764 0.07225 ++ {0.0} {} {} 58.26598 0.71361 1.59462 ++ {0.0} {} {} 119.20012 0.62185 1.31326 ++ {0.0} {} 0.0 0.1851 0 {} 0 0 0 94 {} 7.79725 0.03329 0.05860 ++ {0.0} {} {} 55.65726 0.68758 1.34012 ++ {0.0} {} {} 119.07138 0.50178 0.98769 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0 95 {} 7.97105 0.03348 0.07493 ++ {0.0} {} {19.CD} 43.52003 1.03199 1.78532 ++ {0.0} {} {} 119.16644 0.66140 1.31950 ++ {0.0} {} 0.0 0.3218 0 {} 0 0 0 96 {} 8.23712 0.03229 0.08215 ++ {0.0} {} {7.CG} 37.06670 0.96325 1.87880 ++ {0.0} {} {} 119.12827 0.64604 1.34425 ++ {0.0} {} 0.0 0.3897 0 {} 0 0 0 97 {} 7.80959 0.03653 0.09139 ++ {0.0} {} {8.CG} 36.50622 0.93752 1.86970 ++ {0.0} {} {} 119.17381 0.64570 1.35044 ++ {0.0} {} 0.0 0.5122 0 {} 0 0 0 98 {} 8.22387 0.03347 0.07643 ++ {0.0} {} {7.CB} 34.12365 0.86775 1.85729 ++ {0.0} {} {} 119.22758 0.54016 1.34705 ++ {0.0} {} 0.0 0.3646 0 {} 0 0 0 99 {} 7.97569 0.03562 0.08465 ++ {0.0} {} {} 34.07005 0.91990 1.88172 ++ {0.0} {} {} 119.11713 0.61454 1.34940 ++ {0.0} {} 0.0 0.4274 0 {} 0 0 0 100 {} 7.96974 0.03071 0.05760 ++ {0.0} {} {} 30.60572 0.94839 1.73368 ++ {0.0} {} {} 119.16625 0.65790 1.21153 ++ {0.0} {} 0.0 0.1523 0 {} 0 0 0 101 {} 7.97052 0.03359 0.06070 ++ {0.0} {} {19.CG} 27.44192 0.66639 1.22958 ++ {0.0} {} {} 119.16315 0.65692 1.19393 ++ {0.0} {} 0.0 0.1444 0 {} 0 0 0 102 {} 8.40273 0.04461 0.03501 ++ {0.0} {} {} 60.50200 0.76715 0.54204 ++ {0.0} {} {} 118.84593 0.54572 0.38558 ++ {0.0} {} 0.0 0.0296 0 {} 0 0 0 103 {} 9.01176 0.03988 0.06068 ++ {0.0} {} {} 59.08516 0.97049 1.57435 ++ {0.0} {} {} 118.79837 0.66874 1.10730 ++ {0.0} {} 0.0 0.0956 0 {} 0 0 0 104 {} 7.87858 0.03540 0.06616 ++ {0.0} {} {} 59.01498 0.87820 1.75291 ++ {0.0} {} {} 118.80163 0.66836 1.23268 ++ {0.0} {} 0.0 0.1722 0 {} 0 0 0 105 {} 8.40245 0.03299 0.07738 ++ {0.0} {} {} 37.08442 1.02389 1.88926 ++ {0.0} {} {} 118.84264 0.56026 1.26229 ++ {0.0} {} 0.0 0.2431 0 {} 0 0 0 106 {} 7.87829 0.03379 0.08158 ++ {0.0} {} {15.CG} 34.08239 0.93189 1.89280 ++ {0.0} {} {} 118.78755 0.65523 1.31896 ++ {0.0} {} 0.0 0.4589 0 {} 0 0 0 107 {} 9.01144 0.03764 0.09105 ++ {0.0} {} {} 33.59349 0.95273 1.85585 ++ {0.0} {} {} 118.79893 0.65193 1.30164 ++ {0.0} {} 0.0 0.2983 0 {} 0 0 0 108 {} 7.98369 0.03524 0.08131 ++ {0.0} {} {39.CG} 36.22587 0.72929 1.89661 ++ {0.0} {} {} 118.45953 0.61406 1.28417 ++ {0.0} {} 0.0 0.3377 0 {} 0 0 0 109 {} 8.06771 0.03206 0.04855 ++ {0.0} {} {36.CG} 26.49090 0.75419 1.07741 ++ {0.0} {} {} 117.53139 0.43585 0.64401 ++ {0.0} {} 0.0 0.0733 0 {} 0 0 0 110 {} 8.25468 0.03356 0.05011 ++ {0.0} {} {} 60.19382 0.77945 1.44614 ++ {0.0} {} {} 117.30520 0.60873 1.09858 ++ {0.0} {} 0.0 0.0964 0 {} 0 0 0 111 {} 8.06788 0.02824 0.04198 ++ {0.0} {} {} 59.65764 0.94611 1.55699 ++ {0.0} {} {} 117.37002 0.69994 1.08881 ++ {0.0} {} 0.0 0.0775 0 {} 0 0 0 112 {} 7.88359 0.03031 0.05593 ++ {0.0} {} {} 58.78735 0.68442 1.43913 ++ {0.0} {} {} 117.35590 0.67726 1.21026 ++ {0.0} {} 0.0 0.1462 0 {} 0 0 0 113 {} 7.56560 0.03173 0.03639 ++ {0.0} {} {} 56.64568 0.90848 1.07087 ++ {0.0} {} {} 117.36204 0.67329 0.79776 ++ {0.0} {} 0.0 0.0466 0 {} 0 0 0 114 {} 8.06734 0.03012 0.06578 ++ {0.0} {} {36.CD} 43.38584 0.87833 1.93361 ++ {0.0} {} {} 117.36793 0.68698 1.30811 ++ {0.0} {} 0.0 0.2469 0 {} 0 0 0 115 {} 7.56241 0.03562 0.07400 ++ {0.0} {} {42.CD} 43.49648 0.87919 1.89028 ++ {0.0} {} {} 117.32449 0.64252 1.30591 ++ {0.0} {} 0.0 0.2844 0 {} 0 0 0 116 {} 8.25560 0.03607 0.08208 ++ {0.0} {} {26.CG} 35.05103 0.94520 1.83408 ++ {0.0} {} {} 117.28475 0.54254 1.28487 ++ {0.0} {} 0.0 0.3331 0 {} 0 0 0 117 {} 7.88352 0.03158 0.07235 ++ {0.0} {} {16.CG} 33.97734 0.78065 1.79695 ++ {0.0} {} {} 117.34669 0.66876 1.35079 ++ {0.0} {} 0.0 0.4200 0 {} 0 0 0 118 {} 7.56289 0.03323 0.05656 ++ {0.0} {} {} 30.61488 0.94538 1.67677 ++ {0.0} {} {} 117.33247 0.65855 1.13324 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0 119 {} 8.06662 0.02740 0.05217 ++ {0.0} {} {} 29.66829 0.94975 1.35679 ++ {0.0} {} {} 117.38832 0.63178 1.17514 ++ {0.0} {} 0.0 0.1159 0 {} 0 0 0 120 {} 8.06563 0.03130 0.06403 ++ {0.0} {} {} 28.05676 0.91469 1.34529 ++ {0.0} {} {} 117.34405 0.67397 1.20429 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0 121 {} 7.56132 0.03053 0.05023 ++ {0.0} {} {42.CG} 27.51219 0.78920 1.49183 ++ {0.0} {} {} 117.31856 0.61108 1.12914 ++ {0.0} {} 0.0 0.1190 0 {} 0 0 0 122 {} 8.21915 0.02196 0.00026 ++ {0.0} {} {} 34.05749 0.92312 0.01241 ++ {0.0} {} {} 115.97124 0.55979 0.00753 ++ {0.0} {} 0.0 0.0193 0 {} 0 0 0 123 {} 7.44230 0.03469 0.06186 ++ {0.0} {} {} 58.43281 0.72717 1.48765 ++ {0.0} {} {} 114.59956 0.48375 0.87616 ++ {0.0} {} 0.0 0.1207 0 {} 0 0 0 124 {} 7.44300 0.03660 0.08596 ++ {0.0} {} {41.CG} 36.12800 0.86860 1.87400 ++ {0.0} {} {} 114.61000 0.48260 1.31100 ++ {0.0} {} 0.0 0.3417 0 {} 0 0 0 125 {} 7.52782 0.02361 0.03776 ++ {0.0} {} {} 57.45712 0.83115 1.29883 ++ {0.0} {} {} 112.05956 0.73232 1.15011 ++ {0.0} {} 0.0 0.0695 0 {} 0 0 0 126 {} 6.81537 0.02522 0.03313 ++ {0.0} {} {} 57.50692 1.05125 1.57788 ++ {0.0} {} {} 111.89182 0.71315 1.03498 ++ {0.0} {} 0.0 0.0608 0 {} 0 0 0 127 {} 6.86246 0.03083 0.03299 ++ {0.0} {} {} 56.13316 1.12109 1.17313 ++ {0.0} {} {} 111.86948 0.82038 0.86332 ++ {0.0} {} 0.0 0.0401 0 {} 0 0 0 128 {} 7.60355 0.03682 0.05260 ++ {0.0} {} {} 34.06796 1.03717 0.85567 ++ {0.0} {} {} 111.88609 0.80994 0.66537 ++ {0.0} {} 0.0 0.0325 0 {} 0 0 0 129 {} 7.53094 0.04016 0.05768 ++ {0.0} {} {} 34.13614 0.95934 1.65804 ++ {0.0} {} {} 111.92859 1.22638 1.90561 ++ {0.0} {} 0.0 0.0947 0 {} 0 0 0 130 {} 8.73399 0.02677 0.02187 ++ {0.0} {} {} 31.11216 0.93706 0.66620 ++ {0.0} {} {} 111.80228 0.54444 0.38707 ++ {0.0} {} 0.0 0.0297 0 {} 0 0 0 131 {} 8.74221 0.04125 0.03207 ++ {0.0} {} {} 27.23719 0.65564 0.56585 ++ {0.0} {} {} 111.83038 0.54428 0.46975 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 132 {} 7.68626 0.01833 0.00019 ++ {0.0} {} {} 58.36951 0.70090 0.00668 ++ {0.0} {} {} 111.71719 0.56038 0.00534 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 133 {} 7.63575 0.04009 0.01419 ++ {0.0} {} {} 58.44075 0.82167 0.17636 ++ {0.0} {} {} 111.51694 0.78959 0.16947 ++ {0.0} {} 0.0 0.0214 0 {} 0 0 0 134 {} 7.46326 0.02236 0.00185 ++ {0.0} {} {} 58.67336 1.05639 0.06938 ++ {0.0} {} {} 111.67506 0.63237 0.04153 ++ {0.0} {} 0.0 0.0198 0 {} 0 0 0 135 {} 8.74014 0.04509 0.06760 ++ {0.0} {} {} 43.43491 0.75960 1.06338 ++ {0.0} {} {} 111.74520 0.47287 0.66199 ++ {0.0} {} 0.0 0.0638 0 {} 0 0 0 136 {} 7.63356 0.01052 0.01840 ++ {0.0} {} {} 34.02057 0.83168 0.58160 ++ {0.0} {} {} 111.55934 1.21488 0.95752 ++ {0.0} {} 0.0 0.0294 0 {} 0 0 0 137 {} 6.82315 0.04168 0.06905 ++ {0.0} {} {} 34.05304 1.19234 1.79409 ++ {0.0} {} {} 111.59142 1.16007 1.86548 ++ {0.0} {} 0.0 0.1239 0 {} 0 0 0 138 {} 7.68647 0.02612 0.01022 ++ {0.0} {} {} 33.40069 0.72416 0.25785 ++ {0.0} {} {} 111.68905 0.61637 0.21947 ++ {0.0} {} 0.0 0.0233 0 {} 0 0 0 139 {} 7.54258 0.01312 0.02552 ++ {0.0} {} {} 58.85429 0.65058 0.56304 ++ {0.0} {} {} 111.25010 0.79816 0.69875 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 140 {} 7.50853 0.01523 0.02478 ++ {0.0} {} {} 58.95324 0.76477 0.42164 ++ {0.0} {} {} 111.13600 0.79062 0.43589 ++ {0.0} {} 0.0 0.0264 0 {} 0 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-aliphatic 2 . 4202.82373047 Hz . . . 4.77799987793 . . 30871 6 2 . . C 13 C-aliphatic 1 . 10553.9335937 Hz . . . 35.071 . . 30871 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 hn_co_S.nv 2101.41186523 3015.40991211 1400.02099609 599.607971191 150.79699707 60.7649993896 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 N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 8.00901 0.08944 0.13381 ++ {0.0} {i.h} {} 175.37276 0.48103 1.12070 ++ {0.0} {i-1.c} {} 126.79329 0.52030 1.25569 ++ {0.0} {i.n} 0.0 0.3569 1 {} 0 0 0 1 {45.H} 7.90306 0.03071 0.08599 ++ {0.0} {i.h} {} 175.42981 0.42237 1.24003 ++ {0.0} {i-1.c} {45.N} 126.48893 0.48168 1.42507 ++ {0.0} {i.n} 0.0 1.3359 1 {} 0 0 0 2 {28.H} 8.38655 0.03361 0.08568 ++ {0.0} {i.h} {} 176.84322 0.62042 1.10039 ++ {0.0} {i-1.c} {28.N} 122.39569 0.64811 1.42107 ++ {0.0} {i.n} 0.0 0.6777 1 {} 0 0 0 3 {34.H} 8.28486 0.03050 0.06845 ++ {0.0} {i.h} {} 178.38545 0.48058 1.15255 ++ {0.0} {i-1.c} {34.N} 121.87205 0.46415 1.24983 ++ {0.0} {i.n} 0.0 0.6476 1 {} 0 0 0 4 {33.H} 8.25371 0.05173 0.12624 ++ {0.0} {i.h} {} 175.87021 0.68181 1.29357 ++ {0.0} {i-1.c} {33.N} 121.62546 0.72163 1.47093 ++ {0.0} {i.n} 0.0 0.2683 1 {} 0 0 0 5 {13.H} 8.19685 0.03305 0.08055 ++ {0.0} {i.h} {} 177.89915 0.45083 1.15627 ++ {0.0} {i-1.c} {13.N} 121.16534 0.47964 1.16349 ++ {0.0} {i.n} 0.0 0.4092 1 {} 0 0 0 6 {32.H} 8.36242 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {32.N} 121.39076 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 1 {} 0 0 0 7 {26.H} 7.79050 0.03752 0.08941 ++ {0.0} {i.h} {} 179.79912 0.44109 1.14786 ++ {0.0} {i-1.c} {26.N} 120.83767 0.47632 1.09536 ++ {0.0} {i.n} 0.0 0.3911 1 {} 0 0 0 8 {35.H} 8.24184 0.03586 0.13145 ++ {0.0} {i.h} {} 178.14612 0.58574 1.15923 ++ {0.0} {i-1.c} {35.N} 120.44875 0.48410 1.36023 ++ {0.0} {i.n} 0.0 0.5475 1 {} 0 0 0 9 {} 8.47306 0.03936 0.11272 ++ {0.0} {i.h} {} 176.97395 0.45039 1.20366 ++ {0.0} {i-1.c} {} 120.71071 0.76057 1.74286 ++ {0.0} {i.n} 0.0 0.5608 1 {} 0 0 0 10 {30.H} 8.39371 0.03484 0.11272 ++ {0.0} {i.h} {} 176.90903 0.58937 1.18760 ++ {0.0} {i-1.c} {30.N} 120.55648 0.74810 1.84307 ++ {0.0} {i.n} 0.0 0.7137 1 {} 0 0 0 11 {21.H} 8.14227 0.06114 0.08752 ++ {0.0} {i.h} {} 176.78694 0.55807 0.96176 ++ {0.0} {i-1.c} {21.N} 120.66824 0.58341 0.97233 ++ {0.0} {i.n} 0.0 0.1121 1 {} 0 0 0 12 {} 7.85922 0.03591 0.08783 ++ {0.0} {i.h} {} 176.51875 0.49608 1.16957 ++ {0.0} {i-1.c} {} 120.62064 0.61350 1.34115 ++ {0.0} {i.n} 0.0 0.7986 1 {} 0 0 0 13 {15.H} 8.51696 0.03306 0.08765 ++ {0.0} {i.h} {} 178.46527 0.55174 1.18674 ++ {0.0} {i-1.c} {15.N} 120.08404 0.45997 1.17752 ++ {0.0} {i.n} 0.0 0.7187 1 {} 0 0 0 14 {} 8.30127 0.03546 0.08335 ++ {0.0} {i.h} {} 178.73785 0.61222 1.23746 ++ {0.0} {i-1.c} {} 119.88460 0.67572 1.35756 ++ {0.0} {i.n} 0.0 0.5366 1 {} 0 0 0 15 {12.H} 8.02044 0.03347 0.07839 ++ {0.0} {i.h} {} 179.26366 0.41933 1.10240 ++ {0.0} {i-1.c} {12.N} 119.41124 0.49458 1.29067 ++ {0.0} {i.n} 0.0 0.7749 1 {} 0 0 0 16 {} 8.42201 0.03182 0.09883 ++ {0.0} {i.h} {} 178.87125 0.45040 1.32070 ++ {0.0} {i-1.c} {} 119.39654 0.48743 1.24637 ++ {0.0} {i.n} 0.0 0.5849 1 {} 0 0 0 17 {41.H} 8.35199 0.03436 0.09625 ++ {0.0} {i.h} {} 177.83534 0.57431 1.20236 ++ {0.0} {i-1.c} {41.N} 119.44176 0.54506 1.34312 ++ {0.0} {i.n} 0.0 0.8214 1 {} 0 0 0 18 {} 8.48257 0.03390 0.06537 ++ {0.0} {i.h} {} 177.25987 0.50534 1.16849 ++ {0.0} {i-1.c} {} 119.49915 0.75461 1.56075 ++ {0.0} {i.n} 0.0 0.3151 1 {} 0 0 0 19 {8.H} 8.23720 0.03877 0.11159 ++ {0.0} {i.h} {} 178.88480 0.45131 1.29794 ++ {0.0} {i-1.c} {8.N} 119.16825 0.67205 1.37149 ++ {0.0} {i.n} 0.0 1.1725 1 {} 0 0 0 20 {36.H} 7.97911 0.03521 0.08816 ++ {0.0} {i.h} {} 178.42538 0.56081 1.24825 ++ {0.0} {i-1.c} {36.N} 119.11570 0.60943 1.35114 ++ {0.0} {i.n} 0.0 0.7444 1 {} 0 0 0 21 {9.H} 7.81419 0.03056 0.08020 ++ {0.0} {i.h} {} 178.03625 0.71183 1.59512 ++ {0.0} {i-1.c} {9.N} 119.19617 0.57410 1.33769 ++ {0.0} {i.n} 0.0 0.7134 1 {} 0 0 0 22 {20.H} 7.97367 0.03602 0.08646 ++ {0.0} {i.h} {} 177.38872 0.42201 1.03107 ++ {0.0} {i-1.c} {20.N} 119.16600 0.65798 1.33641 ++ {0.0} {i.n} 0.0 0.6643 1 {} 0 0 0 23 {18.H} 7.79723 0.03250 0.08264 ++ {0.0} {i.h} {} 177.08522 0.45676 1.03107 ++ {0.0} {i-1.c} {18.N} 119.10398 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 1 {} 0 0 0 24 {16.H} 7.88070 0.03306 0.08177 ++ {0.0} {i.h} {} 179.56944 0.41179 1.09435 ++ {0.0} {i-1.c} {16.N} 118.79665 0.64131 1.30407 ++ {0.0} {i.n} 0.0 0.8080 1 {} 0 0 0 25 {} 9.01541 0.03784 0.07952 ++ {0.0} {i.h} {} 177.78856 0.54088 1.09232 ++ {0.0} {i-1.c} {} 118.80462 0.65812 1.24851 ++ {0.0} {i.n} 0.0 0.3066 1 {} 0 0 0 26 {11.H} 8.40592 0.03415 0.09984 ++ {0.0} {i.h} {} 177.29973 0.43716 1.19287 ++ {0.0} {i-1.c} {11.N} 118.84482 0.56888 1.33665 ++ {0.0} {i.n} 0.0 0.6245 1 {} 0 0 0 27 {40.H} 7.98720 0.03651 0.12083 ++ {0.0} {i.h} {} 179.42369 0.50572 1.18837 ++ {0.0} {i-1.c} {40.N} 118.46417 0.60307 1.35495 ++ {0.0} {i.n} 0.0 0.6669 1 {} 0 0 0 28 {} 8.07238 0.03292 0.07965 ++ {0.0} {i.h} {} 178.14125 0.58588 1.17608 ++ {0.0} {i-1.c} {} 117.55119 0.46383 1.18454 ++ {0.0} {i.n} 0.0 0.5508 1 {} 0 0 0 29 {33.H} 8.06900 0.03106 0.08659 ++ {0.0} {i.h} {} 179.69138 0.55313 1.14232 ++ {0.0} {i-1.c} {33.N} 117.34064 0.64173 1.32397 ++ {0.0} {i.n} 0.0 0.7171 1 {} 0 0 0 30 {17.H} 7.88594 0.03364 0.08452 ++ {0.0} {i.h} {} 179.52690 0.41603 1.22188 ++ {0.0} {i-1.c} {17.N} 117.35258 0.65820 1.33162 ++ {0.0} {i.n} 0.0 0.6781 1 {} 0 0 0 31 {27.H} 8.25999 0.03530 0.08847 ++ {0.0} {i.h} {} 177.79572 0.56410 1.14649 ++ {0.0} {i-1.c} {27.N} 117.28535 0.52980 1.24091 ++ {0.0} {i.n} 0.0 0.4953 1 {} 0 0 0 32 {43.H} 7.56485 0.03647 0.08792 ++ {0.0} {i.h} {} 177.53371 0.53941 1.17952 ++ {0.0} {i-1.c} {43.N} 117.33292 0.64350 1.32072 ++ {0.0} {i.n} 0.0 0.6851 1 {} 0 0 0 33 {42.H} 7.44473 0.03384 0.07923 ++ {0.0} {i.h} {} 176.91554 0.51976 1.15008 ++ {0.0} {i-1.c} {42.N} 114.62342 0.46549 1.16683 ++ {0.0} {i.n} 0.0 0.4665 1 {} 0 0 0 34 {} 8.74768 0.05619 0.03544 ++ {0.0} {i.h} {} 176.74423 0.43123 0.28957 ++ {0.0} {i-1.c} {} 111.83751 0.51371 0.34496 ++ {0.0} {i.n} 0.0 0.0449 1 {} 0 0 0 35 {} 8.09500 0.03411 0.09709 ++ {0.0} {i.h} {} 179.27408 0.44701 1.23563 ++ {0.0} {i-1.c} {} 120.16998 0.63427 1.47348 ++ {0.0} {i.n} 0.0 1.2444 1 {} 0 0 0 36 {} 8.28557 0.03546 0.09213 ++ {0.0} {i.h} {} 178.73785 0.61475 1.05748 ++ {0.0} {i-1.c} {} 122.55283 0.67572 1.48955 ++ {0.0} {i.n} 0.0 0.5366 1 {} 0 0 0 37 {5.H} 8.38326 0.05173 0.15781 ++ {0.0} {i.h} {} 175.87021 0.55372 0.79103 ++ {0.0} {i-1.c} {5.N} 123.12059 0.72163 1.86537 ++ {0.0} {i.n} 0.0 0.2683 1 {} 0 0 0 38 {} 8.08452 0.03306 0.12036 ++ {0.0} {i.h} {} 179.07349 0.59050 1.22549 ++ {0.0} {i-1.c} {} 120.05000 0.45997 1.28761 ++ {0.0} {i.n} 0.0 0.7187 1 {} 0 0 0 39 {44.H} 8.37438 0.03484 0.11272 ++ {0.0} {i.h} {} 175.53470 0.58937 1.18760 ++ {0.0} {i-1.c} {44.N} 120.55264 0.74810 1.84307 ++ {0.0} {i.n} 0.0 0.7137 0 {} 0 0 0 40 {4.H} 8.52349 0.03306 0.08765 ++ {0.0} {i.h} {} 176.99699 0.55174 1.18674 ++ {0.0} {i-1.c} {4.N} 120.90305 0.45997 1.17752 ++ {0.0} {i.n} 0.0 0.7187 0 {} 0 0 0 41 {} 8.22308 0.03877 0.11159 ++ {0.0} {i.h} {} 178.86845 0.45131 1.29794 ++ {0.0} {i-1.c} {} 119.16538 0.67205 1.37149 ++ {0.0} {i.n} 0.0 1.1725 0 {} 0 0 0 42 {29.H} 7.83057 0.03250 0.08264 ++ {0.0} {i.h} {} 178.53668 0.45676 1.03107 ++ {0.0} {i-1.c} {29.N} 119.49447 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 0 {} 0 0 0 43 {7.H} 7.82559 0.03250 0.08264 ++ {0.0} {i.h} {} 177.86183 0.45676 1.03107 ++ {0.0} {i-1.c} {7.N} 120.39944 0.51513 1.31448 ++ {0.0} {i.n} 0.0 0.7975 0 {} 0 0 0 44 {} 8.41146 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {} 121.43750 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 0 {} 0 0 0 45 {} 8.48157 0.03539 0.15781 ++ {0.0} {i.h} {} 175.95061 0.59977 1.00452 ++ {0.0} {i-1.c} {} 121.68426 0.74777 1.93091 ++ {0.0} {i.n} 0.0 0.6320 0 {} 0 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 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 7 2 . . C 13 C-aliphatic . . 9650.181 Hz . . . 43.141 . . 30871 7 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 gNfhsqc.nv 2101.41186523 1400.0 599.607971191 60.7649993896 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {39.H} 8.51905 0.03372 0.04173 ++ {0.0} {i.h} {39.N} 120.08553 0.13286 0.16520 ++ {0.0} {i.n} 0.0 0.1148 1 {} 0 0 0 1 {11.H} 8.47306 0.03780 0.04256 ++ {0.0} {i.h} {11.N} 120.73320 0.14138 0.15911 ++ {0.0} {i.n} 0.0 0.1013 1 {} 0 0 0 2 {7.H} 8.42355 0.03782 0.04532 ++ {0.0} {i.h} {7.N} 119.38295 0.15557 0.18424 ++ {0.0} {i.n} 0.0 0.1116 1 {} 0 0 0 3 {14.H} 8.40721 0.03485 0.04006 ++ {0.0} {i.h} {14.N} 118.87756 0.14346 0.16185 ++ {0.0} {i.n} 0.0 0.1050 1 {} 0 0 0 4 {30.H} 8.38973 0.04014 0.05417 ++ {0.0} {i.h} {30.N} 120.50263 0.17655 0.24144 ++ {0.0} {i.n} 0.0 0.1330 1 {} 0 0 0 5 {28.H} 8.38841 0.03281 0.03755 ++ {0.0} {i.h} {28.N} 122.41939 0.15113 0.17148 ++ {0.0} {i.n} 0.0 0.1016 1 {} 0 0 0 6 {36.H} 8.35385 0.03208 0.03981 ++ {0.0} {i.h} {36.N} 119.42457 0.15452 0.18822 ++ {0.0} {i.n} 0.0 0.1163 1 {} 0 0 0 7 {9.H} 8.30183 0.03741 0.03697 ++ {0.0} {i.h} {9.N} 119.91286 0.16858 0.16660 ++ {0.0} {i.n} 0.0 0.0858 1 {} 0 0 0 8 {10.H} 8.29215 0.03778 0.02380 ++ {0.0} {i.h} {10.N} 122.61305 0.17130 0.11828 ++ {0.0} {i.n} 0.0 0.0614 1 {} 0 0 0 9 {34.H} 8.28572 0.03316 0.04100 ++ {0.0} {i.h} {34.N} 121.85432 0.15947 0.19401 ++ {0.0} {i.n} 0.0 0.1136 1 {} 0 0 0 10 {27.H} 8.26225 0.03638 0.03131 ++ {0.0} {i.h} {27.N} 117.28823 0.15266 0.12645 ++ {0.0} {i.n} 0.0 0.0739 1 {} 0 0 0 11 {8.H} 8.24331 0.03713 0.04121 ++ {0.0} {i.h} {8.N} 120.44603 0.16568 0.18268 ++ {0.0} {i.n} 0.0 0.0999 1 {} 0 0 0 12 {41.H} 8.24071 0.03835 0.04948 ++ {0.0} {i.h} {41.N} 119.14658 0.19364 0.25136 ++ {0.0} {i.n} 0.0 0.1301 1 {} 0 0 0 13 {13.H} 8.19796 0.04008 0.03781 ++ {0.0} {i.h} {13.N} 121.17519 0.17043 0.16170 ++ {0.0} {i.n} 0.0 0.0817 1 {} 0 0 0 14 {32.H} 8.09540 0.03338 0.04249 ++ {0.0} {i.h} {32.N} 120.28000 0.07957 0.20850 ++ {0.0} {i.n} 0.0 0.1180 1 {} 0 0 0 15 {31.H} 8.09088 0.03364 0.04328 ++ {0.0} {i.h} {31.N} 120.10000 0.07117 0.19350 ++ {0.0} {i.n} 0.0 0.1193 1 {} 0 0 0 16 {35.H} 8.07350 0.03262 0.03618 ++ {0.0} {i.h} {35.N} 117.54000 0.10330 0.22480 ++ {0.0} {i.n} 0.0 0.0984 1 {} 0 0 0 17 {33.H} 8.07040 0.03352 0.03907 ++ {0.0} {i.h} {33.N} 117.37000 0.06163 0.16580 ++ {0.0} {i.n} 0.0 0.1110 1 {} 0 0 0 18 {15.H} 8.02150 0.03582 0.04719 ++ {0.0} {i.h} {15.N} 119.41398 0.14498 0.18480 ++ {0.0} {i.n} 0.0 0.1319 1 {} 0 0 0 19 {} 8.00617 0.04438 0.00518 ++ {0.0} {i.h} {} 126.81280 0.12496 0.01036 ++ {0.0} {i.n} 0.0 0.0455 1 {} 0 0 0 20 {12.H} 7.98778 0.03621 0.03886 ++ {0.0} {i.h} {12.N} 118.49570 0.13700 0.15007 ++ {0.0} {i.n} 0.0 0.0960 1 {} 0 0 0 21 {20.H} 7.97716 0.03630 0.05500 ++ {0.0} {i.h} {20.N} 119.15481 0.17437 0.26421 ++ {0.0} {i.n} 0.0 0.1824 1 {} 0 0 0 22 {45.H} 7.90557 0.03531 0.05469 ++ {0.0} {i.h} {45.N} 126.52060 0.10787 0.18237 ++ {0.0} {i.n} 0.0 0.2169 1 {} 0 0 0 23 {17.H} 7.88669 0.03425 0.03769 ++ {0.0} {i.h} {17.N} 117.36929 0.11455 0.13352 ++ {0.0} {i.n} 0.0 0.1005 1 {} 0 0 0 24 {16.H} 7.88287 0.03079 0.03823 ++ {0.0} {i.h} {16.N} 118.81431 0.11494 0.14886 ++ {0.0} {i.n} 0.0 0.1157 1 {} 0 0 0 25 {21.H} 7.85835 0.03695 0.04320 ++ {0.0} {i.h} {21.N} 120.64111 0.14464 0.16817 ++ {0.0} {i.n} 0.0 0.1095 1 {} 0 0 0 26 {29.H} 7.83207 0.03546 0.03918 ++ {0.0} {i.h} {29.N} 119.51998 0.16554 0.18404 ++ {0.0} {i.n} 0.0 0.1013 1 {} 0 0 0 27 {} 7.82624 0.03314 0.03784 ++ {0.0} {i.h} {} 120.42097 0.14670 0.16860 ++ {0.0} {i.n} 0.0 0.1035 1 {} 0 0 0 28 {19.H} 7.81310 0.03617 0.04352 ++ {0.0} {i.h} {19.N} 119.20181 0.21460 0.25148 ++ {0.0} {i.n} 0.0 0.1161 1 {} 0 0 0 29 {18.H} 7.80089 0.02944 0.03900 ++ {0.0} {i.h} {18.N} 119.06161 0.16565 0.20983 ++ {0.0} {i.n} 0.0 0.1289 1 {} 0 0 0 30 {26.H} 7.79135 0.04002 0.03152 ++ {0.0} {i.h} {26.N} 120.83438 0.14551 0.10080 ++ {0.0} {i.n} 0.0 0.0677 1 {} 0 0 0 31 {43.H} 7.56690 0.03673 0.04092 ++ {0.0} {i.h} {43.N} 117.34097 0.14332 0.16241 ++ {0.0} {i.n} 0.0 0.1021 1 {} 0 0 0 32 {40.H} 8.23015 0.04008 0.05265 ++ {0.0} {i.h} {40.N} 119.25525 0.17043 0.22843 ++ {0.0} {i.n} 0.0 0.0817 1 {} 0 0 0 33 {22.H} 8.36262 0.03840 0.07355 ++ {0.0} {i.h} {22.N} 121.43121 0.16499 0.29364 ++ {0.0} {i.n} 0.0 0.1004 1 {} 0 0 0 34 {} 8.25606 0.03316 0.06979 ++ {0.0} {i.h} {} 121.59987 0.15947 0.36678 ++ {0.0} {i.n} 0.0 0.1136 1 {} 0 0 0 35 {} 8.48215 0.04231 0.07002 ++ {0.0} {i.h} {} 119.49604 0.29440 0.45309 ++ {0.0} {i.n} 0.0 0.0304 1 {} 0 0 0 36 {} 8.14315 0.07161 0.08137 ++ {0.0} {i.h} {} 120.69511 0.31773 0.33768 ++ {0.0} {i.n} 0.0 0.0157 1 {} 0 0 0 37 {} 8.37972 0.04189 0.03269 ++ {0.0} {i.h} {} 123.12366 0.40848 0.25533 ++ {0.0} {i.n} 0.0 0.0114 1 {} 0 0 0 38 {} 9.01633 0.03897 0.08646 ++ {0.0} {i.h} {} 118.82346 0.17895 0.49639 ++ {0.0} {i.n} 0.0 0.0460 1 {} 0 0 0 39 {23.H} 8.74847 0.05931 0.07254 ++ {0.0} {i.h} {23.N} 111.80257 0.30881 0.38928 ++ {0.0} {i.n} 0.0 0.0102 1 {} 0 0 0 40 {42.H} 7.44556 0.03356 0.08962 ++ {0.0} {i.h} {42.N} 114.64201 0.14879 0.50940 ++ {0.0} {i.n} 0.0 0.0842 1 {} 0 0 0 41 {4.H} 8.52337 0.06162 0.12381 ++ {0.0} {i.h} {4.N} 120.89712 0.24255 0.34649 ++ {0.0} {i.n} 0.0 0.0267 1 {} 0 0 0 42 {44.H} 8.37272 0.04014 0.05417 ++ {0.0} {i.h} {44.N} 120.56219 0.17655 0.24144 ++ {0.0} {i.n} 0.0 0.1330 0 {} 0 0 0 43 {} 7.97401 0.03630 0.05500 ++ {0.0} {i.h} {} 119.15863 0.17437 0.26421 ++ {0.0} {i.n} 0.0 0.1824 0 {} 0 0 0 44 {5.H} 8.25173 0.03316 0.06979 ++ {0.0} {} {5.N} 121.60085 0.15947 0.36678 ++ {0.0} {} 0.0 0.1136 0 {} 0 0 0 45 {} 8.41061 0.03576 0.04049 ++ {0.0} {i.h} {} 121.26199 0.35741 0.16558 ++ {0.0} {i.n} 0.0 0.0282 0 {} 0 0 0 46 {} 8.44426 0.03576 0.04049 ++ {0.0} {i.h} {} 121.52320 0.35741 0.16558 ++ {0.0} {i.n} 0.0 0.0282 0 {} 0 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-aromatic 2 . 8389.262 Hz . . . 4.779 . . 30871 8 2 . . N 15 C-aromatic 1 . 4523.115 Hz . . . 125.073 . . 30871 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 9 _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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Cb intensities <0. Accessed via the Ponderosa Web client. Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H H1y N15 20191213_JR22_gnoesyNfhsqcA.nv 2106.11547852 6595.65917969 1400.02099609 599.607971191 599.607971191 60.7649993896 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.90321 0.02970 0.08378 ++ {0.0} {} {} 7.89614 0.13155 0.33895 ++ {0.0} {} {} 126.49689 0.52422 1.52295 ++ {0.0} {} 0.0 0.7158 0 {} 0 0 0 1 {} 7.90133 0.03123 0.03894 ++ {0.0} {} {} 4.34829 0.24930 0.31496 ++ {0.0} {} {} 126.46827 0.66341 0.97187 ++ {0.0} {} 0.0 0.0167 0 {} 0 0 0 2 {} 7.90442 0.03725 0.01223 ++ {0.0} {} {} 1.94595 0.09640 0.13771 ++ {0.0} {} {} 126.46601 0.53926 0.22636 ++ {0.0} {} 0.0 0.0072 0 {} 0 0 0 3 {} 8.58851 0.05951 0.05525 ++ {0.0} {} {} 8.57324 0.13105 0.11870 ++ {0.0} {} {} 122.62608 0.77408 0.70112 ++ {0.0} {} 0.0 0.0103 0 {} 0 0 0 4 {} 8.28877 0.03982 0.05806 ++ {0.0} {} {} 3.16069 0.26572 0.35584 ++ {0.0} {} {} 122.58091 0.51737 0.74766 ++ {0.0} {} 0.0 0.0204 0 {} 0 0 0 5 {} 8.72697 0.06764 0.07906 ++ {0.0} {} {} 8.72354 0.16416 0.19142 ++ {0.0} {} {} 122.29961 0.74754 0.92323 ++ {0.0} {} 0.0 0.0135 0 {} 0 0 0 6 {} 8.38640 0.03765 0.16144 ++ {0.0} {} {} 8.38554 0.18059 0.25799 ++ {0.0} {} {} 122.39407 0.82531 2.44097 ++ {0.0} {} 0.0 0.3700 0 {} 0 0 0 7 {} 8.38232 0.03047 0.03221 ++ {0.0} {} {} 7.80911 0.11891 0.12700 ++ {0.0} {} {} 122.40860 0.81629 0.87426 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 8 {} 8.67132 0.03460 0.00873 ++ {0.0} {} {} 4.17520 0.23688 0.06682 ++ {0.0} {} {} 122.34374 0.95406 0.24568 ++ {0.0} {} 0.0 0.0064 0 {} 0 0 0 9 {} 8.38664 0.03871 0.06750 ++ {0.0} {} {} 1.75661 0.12616 0.39652 ++ {0.0} {} {} 122.40201 0.75165 1.31247 ++ {0.0} {} 0.0 0.0342 0 {} 0 0 0 10 {} 8.28464 0.04046 0.18296 ++ {0.0} {} {} 8.28697 0.15344 0.21920 ++ {0.0} {} {} 121.87188 1.03319 2.61845 ++ {0.0} {} 0.0 0.4299 0 {} 0 0 0 11 {} 8.28319 0.03971 0.07627 ++ {0.0} {} {} 4.19976 0.17384 0.29225 ++ {0.0} {} {} 121.89308 0.75782 1.53710 ++ {0.0} {} 0.0 0.0257 0 {} 0 0 0 12 {} 8.26007 0.03880 0.02826 ++ {0.0} {} {} 2.77294 0.22773 0.13569 ++ {0.0} {} {} 121.60706 1.14987 0.75987 ++ {0.0} {} 0.0 0.0084 0 {} 0 0 0 13 {} 8.28354 0.03241 0.05792 ++ {0.0} {} {} 2.36359 0.14139 0.44437 ++ {0.0} {} {} 121.83410 0.54929 1.20387 ++ {0.0} {} 0.0 0.0352 0 {} 0 0 0 14 {} 8.19647 0.04111 0.13991 ++ {0.0} {} {} 8.20010 0.15729 0.22470 ++ {0.0} {} {} 121.14354 0.63289 2.82046 ++ {0.0} {} 0.0 0.2131 0 {} 0 0 0 15 {} 8.36087 0.04044 0.18296 ++ {0.0} {} {} 4.23421 0.17393 0.35514 ++ {0.0} {} {} 121.36729 0.99948 2.88786 ++ {0.0} {} 0.0 0.0406 0 {} 0 0 0 16 {} 8.19640 0.03538 0.04284 ++ {0.0} {} {} 3.45049 0.09835 0.29419 ++ {0.0} {} {} 121.17518 0.52029 0.62597 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 17 {} 8.19752 0.02856 0.03616 ++ {0.0} {} {} 3.08998 0.08318 0.24040 ++ {0.0} {} {} 121.17685 0.60472 0.75757 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 18 {} 8.19571 0.05274 0.07534 ++ {0.0} {} {} 4.16689 0.23542 0.27930 ++ {0.0} {} {} 121.05438 1.42637 1.58164 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 19 {} 7.78910 0.03597 0.02559 ++ {0.0} {} {} 3.81747 0.30055 0.18423 ++ {0.0} {} {} 120.87869 0.53550 0.39045 ++ {0.0} {} 0.0 0.0089 0 {} 0 0 0 20 {} 8.19728 0.02682 0.07247 ++ {0.0} {} {} 2.12009 0.28750 0.34597 ++ {0.0} {} {} 121.04614 1.27824 1.41479 ++ {0.0} {} 0.0 0.0144 0 {} 0 0 0 21 {} 8.47052 0.03351 0.09686 ++ {0.0} {} {} 8.46867 0.17959 0.25655 ++ {0.0} {} {} 120.70330 0.63142 1.97999 ++ {0.0} {} 0.0 0.3456 0 {} 0 0 0 22 {} 8.38722 0.04355 0.13991 ++ {0.0} {} {} 8.38727 0.17729 0.25327 ++ {0.0} {} {} 120.52411 0.71641 2.51999 ++ {0.0} {} 0.0 0.5191 0 {} 0 0 0 23 {} 8.24110 0.04063 0.26906 ++ {0.0} {} {} 8.23947 0.13945 0.34861 ++ {0.0} {} {} 120.44794 0.91457 1.97999 ++ {0.0} {} 0.0 0.3134 0 {} 0 0 0 24 {} 8.47336 0.03055 0.02933 ++ {0.0} {} {} 7.97596 0.12749 0.12174 ++ {0.0} {} {} 120.73730 0.49273 0.47049 ++ {0.0} {} 0.0 0.0108 0 {} 0 0 0 25 {} 7.85624 0.03977 0.24672 ++ {0.0} {} {} 7.85920 0.15756 0.22508 ++ {0.0} {} {} 120.61677 0.74900 1.87580 ++ {0.0} {} 0.0 0.3795 0 {} 0 0 0 26 {} 8.39166 0.03189 0.03374 ++ {0.0} {} {} 7.81219 0.10680 0.11261 ++ {0.0} {} {} 120.55659 0.64670 0.68186 ++ {0.0} {} 0.0 0.0120 0 {} 0 0 0 27 {} 8.46759 0.03594 0.00400 ++ {0.0} {} {} 7.11490 0.14555 0.01249 ++ {0.0} {} {} 120.70394 0.79665 0.06809 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 28 {} 7.82566 0.03377 0.06278 ++ {0.0} {} {} 4.23054 0.16793 0.28494 ++ {0.0} {} {} 120.43834 0.59384 1.02770 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 29 {} 8.46491 0.05274 0.07534 ++ {0.0} {} {} 4.20533 0.18216 0.13718 ++ {0.0} {} {} 120.67963 0.75774 1.08249 ++ {0.0} {} 0.0 0.0091 0 {} 0 0 0 30 {} 8.24218 0.05080 0.18381 ++ {0.0} {} {} 4.20330 0.17552 0.30812 ++ {0.0} {} {} 120.45957 0.72348 1.55147 ++ {0.0} {} 0.0 0.0235 0 {} 0 0 0 31 {} 8.46950 0.03409 0.03775 ++ {0.0} {} {} 3.89903 0.17420 0.22038 ++ {0.0} {} {} 120.66176 0.75713 0.89608 ++ {0.0} {} 0.0 0.0129 0 {} 0 0 0 32 {} 8.39253 0.03134 0.04357 ++ {0.0} {} {} 3.83734 0.23844 0.33161 ++ {0.0} {} {} 120.50367 0.59217 0.90137 ++ {0.0} {} 0.0 0.0197 0 {} 0 0 0 33 {} 8.39179 0.03477 0.04388 ++ {0.0} {} {} 3.48250 0.28490 0.40701 ++ {0.0} {} {} 120.50186 0.61090 0.81614 ++ {0.0} {} 0.0 0.0165 0 {} 0 0 0 34 {} 8.47191 0.03663 0.04280 ++ {0.0} {} {} 3.23148 0.27373 0.30666 ++ {0.0} {} {} 120.71224 0.62138 0.71715 ++ {0.0} {} 0.0 0.0134 0 {} 0 0 0 35 {} 8.38976 0.03146 0.03078 ++ {0.0} {} {} 3.04746 0.29425 0.28674 ++ {0.0} {} {} 120.53368 0.65703 0.63900 ++ {0.0} {} 0.0 0.0110 0 {} 0 0 0 36 {} 8.47002 0.03888 0.11839 ++ {0.0} {} {} 2.12443 0.13457 0.42295 ++ {0.0} {} {} 120.70071 0.85118 1.56745 ++ {0.0} {} 0.0 0.0292 0 {} 0 0 0 37 {} 8.24252 0.04120 0.14114 ++ {0.0} {} {} 2.13511 0.12409 0.39000 ++ {0.0} {} {} 120.45766 0.59535 1.40242 ++ {0.0} {} 0.0 0.0319 0 {} 0 0 0 38 {} 7.82486 0.03838 0.11455 ++ {0.0} {} {} 1.91573 0.36094 0.51562 ++ {0.0} {} {} 120.43105 0.53310 1.02773 ++ {0.0} {} 0.0 0.0330 0 {} 0 0 0 39 {} 8.38594 0.04135 0.10637 ++ {0.0} {} {} 1.89171 0.16046 0.48703 ++ {0.0} {} {} 120.51997 0.67369 1.55614 ++ {0.0} {} 0.0 0.0500 0 {} 0 0 0 40 {} 8.51569 0.04004 0.16429 ++ {0.0} {} {} 8.51458 0.12423 0.17747 ++ {0.0} {} {} 120.09583 0.86881 3.84204 ++ {0.0} {} 0.0 0.3766 0 {} 0 0 0 41 {} 8.09120 0.03473 0.29059 ++ {0.0} {} {} 8.09326 0.12593 0.17990 ++ {0.0} {} {} 120.19749 0.75266 2.29696 ++ {0.0} {} 0.0 0.8042 0 {} 0 0 0 42 {} 8.51778 0.04181 0.07668 ++ {0.0} {} {} 4.14354 0.23793 0.35188 ++ {0.0} {} {} 120.10229 0.62447 1.11569 ++ {0.0} {} 0.0 0.0230 0 {} 0 0 0 43 {} 8.09105 0.03971 0.10013 ++ {0.0} {} {} 4.18346 0.24472 0.34961 ++ {0.0} {} {} 120.19948 0.85806 1.53338 ++ {0.0} {} 0.0 0.0442 0 {} 0 0 0 44 {} 8.51596 0.03690 0.07635 ++ {0.0} {} {} 2.25245 0.36094 0.51562 ++ {0.0} {} {} 120.09066 0.56128 1.22193 ++ {0.0} {} 0.0 0.0381 0 {} 0 0 0 45 {} 8.09080 0.03850 0.10499 ++ {0.0} {} {} 2.00513 0.12822 0.40296 ++ {0.0} {} {} 120.19347 0.74565 1.53203 ++ {0.0} {} 0.0 0.0918 0 {} 0 0 0 46 {} 8.29869 0.04113 0.09686 ++ {0.0} {} {} 8.29852 0.18141 0.25916 ++ {0.0} {} {} 119.90506 0.85585 1.22264 ++ {0.0} {} 0.0 0.3249 0 {} 0 0 0 47 {} 8.29929 0.06780 0.09686 ++ {0.0} {} {} 4.17122 0.14861 0.46705 ++ {0.0} {} {} 119.94285 1.00176 1.38719 ++ {0.0} {} 0.0 0.0181 0 {} 0 0 0 48 {} 8.29687 0.04723 0.13991 ++ {0.0} {} {} 1.90869 0.36094 0.51562 ++ {0.0} {} {} 119.90980 0.82805 1.34845 ++ {0.0} {} 0.0 0.0275 0 {} 0 0 0 49 {} 8.35228 0.03960 0.09686 ++ {0.0} {} {} 8.35170 0.12849 0.36184 ++ {0.0} {} {} 119.43713 0.81556 1.60544 ++ {0.0} {} 0.0 0.4033 0 {} 0 0 0 50 {} 8.01656 0.05010 0.09686 ++ {0.0} {} {} 8.37081 0.24482 0.31205 ++ {0.0} {} {} 119.37673 0.66250 1.29790 ++ {0.0} {} 0.0 0.0239 0 {} 0 0 0 51 {} 7.82997 0.03653 0.08375 ++ {0.0} {} {} 8.38193 0.21492 0.32799 ++ {0.0} {} {} 119.49586 0.81841 1.39455 ++ {0.0} {} 0.0 0.0393 0 {} 0 0 0 52 {} 8.01840 0.04463 0.43206 ++ {0.0} {} {} 8.01839 0.13764 0.35302 ++ {0.0} {} {} 119.39622 0.85244 1.82820 ++ {0.0} {} 0.0 0.5276 0 {} 0 0 0 53 {} 8.35188 0.03896 0.05166 ++ {0.0} {} {} 7.99026 0.15328 0.20327 ++ {0.0} {} {} 119.46983 0.69824 0.95620 ++ {0.0} {} 0.0 0.0162 0 {} 0 0 0 54 {} 8.41865 0.04286 0.07534 ++ {0.0} {} {} 4.19058 0.26561 0.37754 ++ {0.0} {} {} 119.37957 0.68763 1.26092 ++ {0.0} {} 0.0 0.0188 0 {} 0 0 0 55 {} 8.35087 0.03950 0.11839 ++ {0.0} {} {} 4.11265 0.17738 0.30085 ++ {0.0} {} {} 119.46839 0.83858 1.34718 ++ {0.0} {} 0.0 0.0284 0 {} 0 0 0 56 {} 8.01905 0.04008 0.09197 ++ {0.0} {} {} 4.03141 0.23774 0.33963 ++ {0.0} {} {} 119.40500 0.66490 1.25881 ++ {0.0} {} 0.0 0.0280 0 {} 0 0 0 57 {} 7.83017 0.03396 0.05347 ++ {0.0} {} {} 3.46644 0.19554 0.33142 ++ {0.0} {} {} 119.52284 0.79453 1.17859 ++ {0.0} {} 0.0 0.0229 0 {} 0 0 0 58 {} 7.83060 0.03327 0.05867 ++ {0.0} {} {} 3.07057 0.26080 0.37257 ++ {0.0} {} {} 119.47729 0.72936 1.14935 ++ {0.0} {} 0.0 0.0240 0 {} 0 0 0 59 {} 8.35079 0.03279 0.04259 ++ {0.0} {} {} 2.53695 0.19851 0.28359 ++ {0.0} {} {} 119.43887 0.59307 0.80372 ++ {0.0} {} 0.0 0.0173 0 {} 0 0 0 60 {} 8.35137 0.03897 0.09686 ++ {0.0} {} {} 2.16181 0.14454 0.45425 ++ {0.0} {} {} 119.44038 0.65181 1.37055 ++ {0.0} {} 0.0 0.0382 0 {} 0 0 0 61 {} 8.01771 0.05274 0.07534 ++ {0.0} {} {} 2.13092 0.36094 0.51562 ++ {0.0} {} {} 119.37267 0.56432 1.18714 ++ {0.0} {} 0.0 0.0371 0 {} 0 0 0 62 {} 8.41277 0.03894 0.07534 ++ {0.0} {} {} 8.40466 0.14904 0.21291 ++ {0.0} {} {} 119.08289 1.02939 1.97999 ++ {0.0} {} 0.0 0.5014 0 {} 0 0 0 63 {} 8.23305 0.04110 0.44443 ++ {0.0} {} {} 8.22929 0.18218 0.33043 ++ {0.0} {} {} 119.17834 0.75603 1.08005 ++ {0.0} {} 0.0 0.7639 0 {} 0 0 0 64 {} 7.97548 0.04716 0.16144 ++ {0.0} {} {} 7.97136 0.15595 0.22279 ++ {0.0} {} {} 119.08434 1.04921 2.11266 ++ {0.0} {} 0.0 0.7159 0 {} 0 0 0 65 {} 8.23300 0.04164 0.05786 ++ {0.0} {} {} 7.81221 0.10616 0.15955 ++ {0.0} {} {} 119.17876 0.70936 1.08198 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 66 {} 7.80519 0.03586 0.23031 ++ {0.0} {} {} 7.80043 0.18211 0.33056 ++ {0.0} {} {} 119.12431 0.76494 1.97999 ++ {0.0} {} 0.0 0.8225 0 {} 0 0 0 67 {} 7.67353 0.03767 0.05381 ++ {0.0} {} {} 7.82177 0.05425 0.01927 ++ {0.0} {} {} 119.18958 0.83069 0.13632 ++ {0.0} {} 0.0 0.0061 0 {} 0 0 0 68 {} 7.79730 0.02603 0.03251 ++ {0.0} {} {} 7.46620 0.22262 0.24417 ++ {0.0} {} {} 119.06213 0.59663 0.74567 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 69 {} 8.23353 0.04072 0.08567 ++ {0.0} {} {} 4.14661 0.18647 0.35862 ++ {0.0} {} {} 119.19545 0.75123 1.44988 ++ {0.0} {} 0.0 0.0429 0 {} 0 0 0 70 {} 7.97568 0.04545 0.07948 ++ {0.0} {} {} 4.13886 0.13074 0.41091 ++ {0.0} {} {} 119.12403 0.83558 1.41260 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0 71 {} 7.80064 0.04031 0.06835 ++ {0.0} {} {} 4.04658 0.08432 0.33928 ++ {0.0} {} {} 119.09107 0.69447 1.30262 ++ {0.0} {} 0.0 0.0314 0 {} 0 0 0 72 {} 7.97766 0.04005 0.09286 ++ {0.0} {} {} 2.15991 0.36094 0.51562 ++ {0.0} {} {} 119.02257 0.71623 1.38976 ++ {0.0} {} 0.0 0.0495 0 {} 0 0 0 73 {} 7.80197 0.03650 0.06392 ++ {0.0} {} {} 2.13175 0.36094 0.51562 ++ {0.0} {} {} 119.10416 0.69994 1.34972 ++ {0.0} {} 0.0 0.0438 0 {} 0 0 0 74 {} 8.23270 0.04173 0.08536 ++ {0.0} {} {} 2.06446 0.14002 0.44008 ++ {0.0} {} {} 119.18735 0.73483 1.49283 ++ {0.0} {} 0.0 0.0624 0 {} 0 0 0 75 {} 7.87992 0.03646 0.09686 ++ {0.0} {} {} 7.87825 0.18122 0.31722 ++ {0.0} {} {} 118.81168 0.75274 1.97999 ++ {0.0} {} 0.0 0.5456 0 {} 0 0 0 76 {} 7.88019 0.03733 0.06670 ++ {0.0} {} {} 4.08904 0.23143 0.33537 ++ {0.0} {} {} 118.81592 0.77315 1.26764 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0 77 {} 8.40574 0.03418 0.05077 ++ {0.0} {} {} 3.85935 0.18123 0.31601 ++ {0.0} {} {} 118.93562 0.58067 0.83442 ++ {0.0} {} 0.0 0.0187 0 {} 0 0 0 78 {} 7.88140 0.03866 0.09631 ++ {0.0} {} {} 2.24247 0.12766 0.40120 ++ {0.0} {} {} 118.80403 0.73306 1.24602 ++ {0.0} {} 0.0 0.0403 0 {} 0 0 0 79 {} 7.56379 0.04134 0.02288 ++ {0.0} {} {} 8.36956 0.16361 0.08596 ++ {0.0} {} {} 117.34320 0.78339 0.41277 ++ {0.0} {} 0.0 0.0077 0 {} 0 0 0 80 {} 8.26009 0.03731 0.16037 ++ {0.0} {} {} 8.26373 0.13286 0.36630 ++ {0.0} {} {} 117.28815 0.65200 1.56728 ++ {0.0} {} 0.0 0.1713 0 {} 0 0 0 81 {} 8.06965 0.03671 0.23623 ++ {0.0} {} {} 8.06377 0.14133 0.34349 ++ {0.0} {} {} 117.40871 0.67688 0.96698 ++ {0.0} {} 0.0 0.6974 0 {} 0 0 0 82 {} 7.88613 0.03670 0.24254 ++ {0.0} {} {} 7.88111 0.17992 0.32106 ++ {0.0} {} {} 117.35654 0.75492 1.97999 ++ {0.0} {} 0.0 0.4774 0 {} 0 0 0 83 {} 8.25994 0.03495 0.03180 ++ {0.0} {} {} 7.78796 0.15450 0.13451 ++ {0.0} {} {} 117.27778 0.60364 0.52553 ++ {0.0} {} 0.0 0.0100 0 {} 0 0 0 84 {} 7.56465 0.03769 0.09937 ++ {0.0} {} {} 7.55795 0.13502 0.35961 ++ {0.0} {} {} 117.33743 0.73388 1.52883 ++ {0.0} {} 0.0 0.3299 0 {} 0 0 0 85 {} 7.88464 0.03415 0.03723 ++ {0.0} {} {} 4.59169 0.17807 0.19555 ++ {0.0} {} {} 117.36002 0.80473 0.87020 ++ {0.0} {} 0.0 0.0123 0 {} 0 0 0 86 {} 8.06906 0.03286 0.04162 ++ {0.0} {} {} 4.51222 0.19851 0.28359 ++ {0.0} {} {} 117.36007 0.77419 0.99492 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 87 {} 7.56546 0.03969 0.04991 ++ {0.0} {} {} 4.35674 0.21864 0.28912 ++ {0.0} {} {} 117.33593 0.74207 0.93673 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 88 {} 8.26029 0.04237 0.06031 ++ {0.0} {} {} 4.25076 0.19994 0.28266 ++ {0.0} {} {} 117.28236 0.64399 1.04731 ++ {0.0} {} 0.0 0.0206 0 {} 0 0 0 89 {} 8.07309 0.03396 0.05592 ++ {0.0} {} {} 4.12958 0.12418 0.39028 ++ {0.0} {} {} 117.50935 0.59863 0.98484 ++ {0.0} {} 0.0 0.0214 0 {} 0 0 0 90 {} 7.88691 0.03485 0.02666 ++ {0.0} {} {} 4.08048 0.12796 0.20665 ++ {0.0} {} {} 117.39317 0.75095 0.54251 ++ {0.0} {} 0.0 0.0088 0 {} 0 0 0 91 {} 8.25791 0.03791 0.04231 ++ {0.0} {} {} 3.89054 0.14571 0.34092 ++ {0.0} {} {} 117.24878 0.55638 0.63083 ++ {0.0} {} 0.0 0.0130 0 {} 0 0 0 92 {} 7.88476 0.03522 0.01740 ++ {0.0} {} {} 3.86179 0.06239 0.08109 ++ {0.0} {} {} 117.31742 0.66906 0.39526 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 93 {} 8.06911 0.03033 0.04098 ++ {0.0} {} {} 3.25823 0.16655 0.49573 ++ {0.0} {} {} 117.35163 0.71324 0.95892 ++ {0.0} {} 0.0 0.0177 0 {} 0 0 0 94 {} 7.88674 0.03563 0.05337 ++ {0.0} {} {} 3.11081 0.10369 0.35761 ++ {0.0} {} {} 117.34297 0.75464 1.11300 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0 95 {} 7.56488 0.03634 0.04444 ++ {0.0} {} {} 2.45094 0.13003 0.33498 ++ {0.0} {} {} 117.36240 0.75112 0.92893 ++ {0.0} {} 0.0 0.0151 0 {} 0 0 0 96 {} 8.26069 0.04484 0.03513 ++ {0.0} {} {} 2.16538 0.13152 0.21884 ++ {0.0} {} {} 117.32209 0.70928 0.48976 ++ {0.0} {} 0.0 0.0086 0 {} 0 0 0 97 {} 7.88519 0.02977 0.03591 ++ {0.0} {} {} 2.22344 0.14412 0.37413 ++ {0.0} {} {} 117.37594 0.71921 0.85584 ++ {0.0} {} 0.0 0.0139 0 {} 0 0 0 98 {} 8.07214 0.03234 0.06954 ++ {0.0} {} {} 2.08264 0.15458 0.47864 ++ {0.0} {} {} 117.49371 0.54991 1.14008 ++ {0.0} {} 0.0 0.0366 0 {} 0 0 0 99 {} 7.56573 0.03780 0.05481 ++ {0.0} {} {} 2.01292 0.36094 0.51562 ++ {0.0} {} {} 117.32735 0.69586 1.02314 ++ {0.0} {} 0.0 0.0212 0 {} 0 0 0 100 {} 7.81322 0.04874 0.03759 ++ {0.0} {} {} 7.80874 0.14226 0.09877 ++ {0.0} {} {} 114.50568 1.21221 0.81887 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 101 {} 7.44355 0.03177 0.09619 ++ {0.0} {} {} 7.44428 0.18369 0.30250 ++ {0.0} {} {} 114.61828 0.53421 1.50407 ++ {0.0} {} 0.0 0.2290 0 {} 0 0 0 102 {} 7.44132 0.02748 0.01680 ++ {0.0} {} {} 4.34134 0.24198 0.13072 ++ {0.0} {} {} 114.59262 0.53193 0.30685 ++ {0.0} {} 0.0 0.0079 0 {} 0 0 0 103 {} 7.44509 0.03339 0.04867 ++ {0.0} {} {} 1.86252 0.16747 0.49706 ++ {0.0} {} {} 114.62775 0.58109 0.83180 ++ {0.0} {} 0.0 0.0185 0 {} 0 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 HN 3 . 2101.411 Hz . . . 4.778 . . 30871 9 2 . . C 13 C-aliphatic . . 9650.181 Hz . . . 43.143 . . 30871 9 3 . . N 15 N 1 . 1400.021 Hz . . . 119.150 . . 30871 9 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 30871 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D H(CCO)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 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1H H1y C13 20191213_JR22_gnoesyChsqc.nv 4206.36425781 6595.21777344 3618.43603516 599.607971191 599.607971191 150.776992798 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 1.81102 0.05827 0.05508 ++ {0.0} {} {} 8.36712 0.13524 0.12703 ++ {0.0} {} {} 54.96182 0.25605 0.24051 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 1 {} 1.81073 0.05301 0.05251 ++ {0.0} {} {} 4.10891 0.11183 0.24001 ++ {0.0} {} {} 54.95587 0.28115 0.27865 ++ {0.0} {} 0.0 -0.0094 0 {} 0 0 0 2 {} 1.80429 0.12228 0.16515 ++ {0.0} {} {} 3.21938 0.16214 0.29439 ++ {0.0} {} {} 54.92835 0.27894 0.44915 ++ {0.0} {} 0.0 -0.0244 0 {} 0 0 0 3 {} 2.07899 0.05247 0.03198 ++ {0.0} {} {} 2.63654 0.17042 0.06621 ++ {0.0} {} {} 55.02645 0.12324 0.04788 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 4 {} 1.96185 0.08008 0.03406 ++ {0.0} {} {} 2.62436 0.24340 0.15152 ++ {0.0} {} {} 55.00991 0.15504 0.09979 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 5 {} 2.47494 0.05532 0.00683 ++ {0.0} {} {} 2.27563 0.09953 0.01370 ++ {0.0} {} {} 55.02135 0.11422 0.01572 ++ {0.0} {} 0.0 -0.0051 0 {} 0 0 0 6 {} 2.41037 0.03767 0.05381 ++ {0.0} {} {} 2.16095 0.08661 0.07771 ++ {0.0} {} {} 55.00900 0.13377 0.12003 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 7 {} 2.18392 0.05192 0.04132 ++ {0.0} {} {} 1.81029 0.06190 0.11794 ++ {0.0} {} {} 55.00093 0.24636 0.21336 ++ {0.0} {} 0.0 -0.0084 0 {} 0 0 0 8 {} 1.79999 0.13952 0.24746 ++ {0.0} {} {} 1.79948 0.17524 0.25034 ++ {0.0} {} {} 54.93389 0.26935 0.53725 ++ {0.0} {} 0.0 -1.7563 0 {} 0 0 0 9 {} 4.85585 0.01303 0.01583 ++ {0.0} {} {} 8.82697 0.19850 0.28357 ++ {0.0} {} {} 54.61618 0.24743 0.30059 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 10 {} 4.79467 0.00580 0.00101 ++ {0.0} {} {} 8.43493 0.18602 0.26575 ++ {0.0} {} {} 54.65083 0.35757 0.06253 ++ {0.0} {} 0.0 0.0052 0 {} 0 0 0 11 {} 4.72343 0.01182 0.02141 ++ {0.0} {} {} 8.46853 0.36091 0.51559 ++ {0.0} {} {} 54.61454 0.40048 0.72502 ++ {0.0} {} 0.0 0.0501 0 {} 0 0 0 12 {} 1.91445 0.04676 0.04009 ++ {0.0} {} {} 8.31011 0.18165 0.16174 ++ {0.0} {} {} 54.55158 0.35351 0.69248 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 13 {} 1.94697 0.03835 0.05033 ++ {0.0} {} {} 7.85593 0.19029 0.23848 ++ {0.0} {} {} 54.56695 0.38638 0.98737 ++ {0.0} {} 0.0 -0.0120 0 {} 0 0 0 14 {} 4.85627 0.01738 0.03168 ++ {0.0} {} {} 7.58885 0.36091 0.51559 ++ {0.0} {} {} 54.61451 0.34220 0.59811 ++ {0.0} {} 0.0 0.0377 0 {} 0 0 0 15 {} 1.62836 0.06358 0.09686 ++ {0.0} {} {} 4.65662 0.04142 0.05367 ++ {0.0} {} {} 54.60823 0.35450 0.45933 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 16 {} 1.47777 0.07420 0.26906 ++ {0.0} {} {} 4.67430 0.08889 0.15759 ++ {0.0} {} {} 54.59521 0.31116 0.55164 ++ {0.0} {} 0.0 -0.0418 0 {} 0 0 0 17 {} 1.38810 0.02260 0.03229 ++ {0.0} {} {} 4.69423 0.13599 0.17442 ++ {0.0} {} {} 54.62429 0.34859 0.44736 ++ {0.0} {} 0.0 -0.0133 0 {} 0 0 0 18 {} 4.38498 0.10854 0.15506 ++ {0.0} {} {} 4.41204 0.19850 0.28357 ++ {0.0} {} {} 54.74247 0.69953 0.99933 ++ {0.0} {} 0.0 0.0852 0 {} 0 0 0 19 {} 1.66714 0.08889 0.00842 ++ {0.0} {} {} 4.33165 0.15880 0.19352 ++ {0.0} {} {} 54.59697 0.45390 0.07439 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 20 {} 1.85423 0.06780 0.09686 ++ {0.0} {} {} 4.28303 0.25570 0.33291 ++ {0.0} {} {} 54.65220 0.90121 1.07045 ++ {0.0} {} 0.0 -0.0151 0 {} 0 0 0 21 {} 1.90217 0.03767 0.05381 ++ {0.0} {} {} 4.07453 0.19850 0.28357 ++ {0.0} {} {} 54.60474 0.86808 1.01396 ++ {0.0} {} 0.0 -0.0125 0 {} 0 0 0 22 {} 1.91183 0.09827 0.11238 ++ {0.0} {} {} 4.04330 0.06614 0.17860 ++ {0.0} {} {} 54.56992 0.59867 0.73488 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 23 {} 4.11417 0.04794 0.06849 ++ {0.0} {} {} 3.66765 0.18046 0.25779 ++ {0.0} {} {} 54.61882 0.36281 0.36138 ++ {0.0} {} 0.0 0.0095 0 {} 0 0 0 24 {} 3.99428 0.03767 0.05381 ++ {0.0} {} {} 3.67589 0.18046 0.25779 ++ {0.0} {} {} 54.63014 0.35370 0.21990 ++ {0.0} {} 0.0 0.0069 0 {} 0 0 0 25 {} 4.75531 0.01218 0.02046 ++ {0.0} {} {} 3.46617 0.36091 0.51559 ++ {0.0} {} {} 54.63205 0.38038 0.65067 ++ {0.0} {} 0.0 0.0328 0 {} 0 0 0 26 {} 4.35776 0.03767 0.05381 ++ {0.0} {} {} 3.44962 0.19850 0.28357 ++ {0.0} {} {} 54.63242 0.38160 0.55938 ++ {0.0} {} 0.0 0.0178 0 {} 0 0 0 27 {} 4.22725 0.03767 0.05381 ++ {0.0} {} {} 3.46089 0.19850 0.28357 ++ {0.0} {} {} 54.61363 0.37935 0.45807 ++ {0.0} {} 0.0 0.0120 0 {} 0 0 0 28 {} 4.05420 0.03767 0.05381 ++ {0.0} {} {} 3.48923 0.13022 0.25023 ++ {0.0} {} {} 54.64838 0.47507 0.43260 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 29 {} 3.90201 0.03424 0.04892 ++ {0.0} {} {} 3.51581 0.11407 0.10088 ++ {0.0} {} {} 54.64220 0.43327 0.16743 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 30 {} 4.28377 0.05274 0.07534 ++ {0.0} {} {} 3.44012 0.36091 0.51559 ++ {0.0} {} {} 54.63153 0.38339 0.50951 ++ {0.0} {} 0.0 0.0142 0 {} 0 0 0 31 {} 4.13230 0.05274 0.07534 ++ {0.0} {} {} 3.42920 0.26098 0.27105 ++ {0.0} {} {} 54.63036 0.38152 0.39317 ++ {0.0} {} 0.0 0.0098 0 {} 0 0 0 32 {} 4.75333 0.00198 0.00316 ++ {0.0} {} {} 3.25517 0.16216 0.48945 ++ {0.0} {} {} 54.71706 0.41509 0.66220 ++ {0.0} {} 0.0 0.0235 0 {} 0 0 0 33 {} 1.92279 0.08287 0.11839 ++ {0.0} {} {} 3.23023 0.19540 0.30400 ++ {0.0} {} {} 54.54310 0.88597 1.26533 ++ {0.0} {} 0.0 -0.0263 0 {} 0 0 0 34 {} 4.16499 0.01827 0.01282 ++ {0.0} {} {} 3.14984 0.14205 0.20293 ++ {0.0} {} {} 54.61942 0.38359 0.12152 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 35 {} 4.09166 0.02260 0.03229 ++ {0.0} {} {} 3.01655 0.15497 0.09797 ++ {0.0} {} {} 54.65359 0.44582 0.11263 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 36 {} 4.34743 0.03767 0.05381 ++ {0.0} {} {} 2.99664 0.36091 0.51559 ++ {0.0} {} {} 54.61756 0.34715 0.37720 ++ {0.0} {} 0.0 0.0104 0 {} 0 0 0 37 {} 4.22314 0.04246 0.05938 ++ {0.0} {} {} 2.98700 0.11206 0.15571 ++ {0.0} {} {} 54.63576 0.43326 0.31567 ++ {0.0} {} 0.0 0.0075 0 {} 0 0 0 38 {} 4.10524 0.05380 0.03024 ++ {0.0} {} {} 2.98647 0.11605 0.10977 ++ {0.0} {} {} 54.68570 0.47845 0.21837 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 39 {} 4.75605 0.01146 0.01731 ++ {0.0} {} {} 2.68814 0.36091 0.51559 ++ {0.0} {} {} 54.63046 0.37531 0.56692 ++ {0.0} {} 0.0 0.0194 0 {} 0 0 0 40 {} 4.52598 0.05274 0.07534 ++ {0.0} {} {} 2.71615 0.36091 0.51559 ++ {0.0} {} {} 54.62489 0.34890 0.50879 ++ {0.0} {} 0.0 0.0175 0 {} 0 0 0 41 {} 4.45639 0.03767 0.05381 ++ {0.0} {} {} 2.69601 0.19850 0.28357 ++ {0.0} {} {} 54.61794 0.32172 0.39876 ++ {0.0} {} 0.0 0.0125 0 {} 0 0 0 42 {} 4.35169 0.03424 0.04892 ++ {0.0} {} {} 2.70542 0.36091 0.51559 ++ {0.0} {} {} 54.62481 0.33675 0.30543 ++ {0.0} {} 0.0 0.0087 0 {} 0 0 0 43 {} 4.30701 0.03767 0.05381 ++ {0.0} {} {} 2.69202 0.36091 0.51559 ++ {0.0} {} {} 54.63248 0.40165 0.39320 ++ {0.0} {} 0.0 0.0093 0 {} 0 0 0 44 {} 4.17527 0.01994 0.02484 ++ {0.0} {} {} 2.71265 0.15519 0.12554 ++ {0.0} {} {} 54.62752 0.39557 0.14958 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 45 {} 3.98304 0.02808 0.00763 ++ {0.0} {} {} 2.71768 0.21130 0.05801 ++ {0.0} {} {} 54.68690 0.56549 0.15288 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 46 {} 4.38841 0.06779 0.09684 ++ {0.0} {} {} 2.57113 0.36091 0.51559 ++ {0.0} {} {} 54.64919 0.71772 0.78512 ++ {0.0} {} 0.0 0.0105 0 {} 0 0 0 47 {} 2.35629 0.11661 0.26464 ++ {0.0} {} {} 2.37673 0.19172 0.27388 ++ {0.0} {} {} 54.53384 0.12771 0.52854 ++ {0.0} {} 0.0 -0.0800 0 {} 0 0 0 48 {} 1.68658 0.03424 0.04892 ++ {0.0} {} {} 2.34664 0.07810 0.06749 ++ {0.0} {} {} 54.60838 0.36715 0.14421 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 49 {} 1.60706 0.06780 0.09686 ++ {0.0} {} {} 2.38307 0.17143 0.12668 ++ {0.0} {} {} 54.56120 0.33981 0.25111 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 50 {} 1.54695 0.06780 0.09686 ++ {0.0} {} {} 2.35476 0.14990 0.11327 ++ {0.0} {} {} 54.55302 0.28715 0.21698 ++ {0.0} {} 0.0 -0.0076 0 {} 0 0 0 51 {} 1.49378 0.05274 0.07534 ++ {0.0} {} {} 2.35434 0.12196 0.01245 ++ {0.0} {} {} 54.57851 0.31024 0.03166 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 52 {} 1.43527 0.02260 0.03229 ++ {0.0} {} {} 2.36835 0.13136 0.01288 ++ {0.0} {} {} 54.55407 0.24083 0.02361 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 53 {} 1.40717 0.03424 0.04892 ++ {0.0} {} {} 2.36974 0.17364 0.05623 ++ {0.0} {} {} 54.54850 0.13942 0.09926 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 54 {} 1.37091 0.03424 0.04892 ++ {0.0} {} {} 2.37094 0.13817 0.03442 ++ {0.0} {} {} 54.59491 0.26238 0.06537 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 55 {} 1.34469 0.03767 0.05381 ++ {0.0} {} {} 2.34726 0.14087 0.03433 ++ {0.0} {} {} 54.51649 0.23849 0.05812 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 56 {} 2.27851 0.08287 0.11839 ++ {0.0} {} {} 2.29794 0.23765 0.33950 ++ {0.0} {} {} 54.56955 0.10828 0.42799 ++ {0.0} {} 0.0 -0.0467 0 {} 0 0 0 57 {} 1.33324 0.01786 0.01472 ++ {0.0} {} {} 2.31517 0.18091 0.04648 ++ {0.0} {} {} 54.52572 0.13065 0.07384 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 58 {} 1.30183 0.01823 0.02524 ++ {0.0} {} {} 2.27327 0.20554 0.06700 ++ {0.0} {} {} 54.59253 0.33019 0.09900 ++ {0.0} {} 0.0 -0.0056 0 {} 0 0 0 59 {} 4.38940 0.05274 0.07534 ++ {0.0} {} {} 2.17370 0.19850 0.28357 ++ {0.0} {} {} 54.64888 0.72082 0.82289 ++ {0.0} {} 0.0 0.0111 0 {} 0 0 0 60 {} 1.93401 0.10231 0.19116 ++ {0.0} {} {} 1.93143 0.20486 0.29266 ++ {0.0} {} {} 54.51256 0.71219 1.53061 ++ {0.0} {} 0.0 -2.1028 0 {} 0 0 0 61 {} 4.38921 0.01669 0.05168 ++ {0.0} {} {} 1.87585 0.12660 0.39789 ++ {0.0} {} {} 54.72139 0.87071 1.27865 ++ {0.0} {} 0.0 0.0253 0 {} 0 0 0 62 {} 1.52805 0.02617 0.04771 ++ {0.0} {} {} 1.87058 0.14578 0.27474 ++ {0.0} {} {} 54.58292 0.24699 0.18141 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 63 {} 4.27086 0.01101 0.02451 ++ {0.0} {} {} 1.81298 0.12098 0.12372 ++ {0.0} {} {} 54.75114 0.64155 0.65610 ++ {0.0} {} 0.0 0.0097 0 {} 0 0 0 64 {} 1.47264 0.07783 0.08065 ++ {0.0} {} {} 1.76196 0.36091 0.51559 ++ {0.0} {} {} 54.63022 0.49517 0.51727 ++ {0.0} {} 0.0 -0.0099 0 {} 0 0 0 65 {} 4.75757 0.01153 0.01463 ++ {0.0} {} {} 1.47625 0.12688 0.32670 ++ {0.0} {} {} 54.65384 0.46877 0.59497 ++ {0.0} {} 0.0 0.0130 0 {} 0 0 0 66 {} 4.43389 0.02260 0.03229 ++ {0.0} {} {} 1.39668 0.16452 0.23503 ++ {0.0} {} {} 54.62187 0.35339 0.17229 ++ {0.0} {} 0.0 0.0063 0 {} 0 0 0 67 {} 4.40894 0.03424 0.04892 ++ {0.0} {} {} 1.46945 0.16616 0.25060 ++ {0.0} {} {} 54.62952 0.50360 0.30322 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 68 {} 4.37118 0.03767 0.05381 ++ {0.0} {} {} 1.39012 0.33445 0.14421 ++ {0.0} {} {} 54.66311 0.46240 0.18707 ++ {0.0} {} 0.0 0.0060 0 {} 0 0 0 69 {} 1.44545 0.06846 0.04028 ++ {0.0} {} {} 1.45473 0.14781 0.07326 ++ {0.0} {} {} 54.55758 0.13066 0.14247 ++ {0.0} {} 0.0 -0.0063 0 {} 0 0 0 70 {} 1.23507 0.03871 0.06249 ++ {0.0} {} {} 1.25832 0.17764 0.29261 ++ {0.0} {} {} 54.55053 0.31950 0.52055 ++ {0.0} {} 0.0 -0.0256 0 {} 0 0 0 71 {} 4.70664 0.00885 0.01536 ++ {0.0} {} {} 1.19761 0.13516 0.42479 ++ {0.0} {} {} 54.67702 0.86620 1.23743 ++ {0.0} {} 0.0 0.0360 0 {} 0 0 0 72 {} 4.81780 0.01680 0.03176 ++ {0.0} {} {} 0.97642 0.36091 0.51559 ++ {0.0} {} {} 54.64988 0.47376 1.23743 ++ {0.0} {} 0.0 0.0455 0 {} 0 0 0 73 {} 4.57825 0.03767 0.05381 ++ {0.0} {} {} 0.95626 0.09279 0.35613 ++ {0.0} {} {} 54.64288 0.50906 0.69015 ++ {0.0} {} 0.0 0.0147 0 {} 0 0 0 74 {} 4.49612 0.03767 0.05381 ++ {0.0} {} {} 1.01691 0.14002 0.20002 ++ {0.0} {} {} 54.64465 0.43143 0.26328 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 75 {} 4.36742 0.02599 0.01890 ++ {0.0} {} {} 0.99583 0.22671 0.08444 ++ {0.0} {} {} 54.70791 0.59094 0.23547 ++ {0.0} {} 0.0 0.0059 0 {} 0 0 0 76 {} 4.70613 0.01382 0.02239 ++ {0.0} {} {} 0.81785 0.28890 0.41271 ++ {0.0} {} {} 54.73867 0.63652 1.42609 ++ {0.0} {} 0.0 0.0313 0 {} 0 0 0 77 {} 4.30554 0.04634 0.00334 ++ {0.0} {} {} 0.84934 0.14236 0.03660 ++ {0.0} {} {} 54.71748 0.77183 0.07683 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 78 {} 4.65795 0.06878 0.07898 ++ {0.0} {} {} -0.01735 0.11232 0.12943 ++ {0.0} {} {} 54.70151 0.65014 0.80130 ++ {0.0} {} 0.0 0.0112 0 {} 0 0 0 79 {} 1.44311 0.01430 0.00857 ++ {0.0} {} {} 2.35976 0.13512 0.03096 ++ {0.0} {} {} 54.44250 1.08827 0.25609 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 80 {} 1.94011 0.09468 0.13684 ++ {0.0} {} {} 1.94749 0.22408 0.32011 ++ {0.0} {} {} 54.47388 0.85533 1.22190 ++ {0.0} {} 0.0 -2.1790 0 {} 0 0 0 81 {} 1.46040 0.04393 0.03191 ++ {0.0} {} {} 1.46376 0.06522 0.09104 ++ {0.0} {} {} 54.35162 1.05854 0.93829 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 82 {} 2.36729 0.06505 0.05474 ++ {0.0} {} {} 8.29717 0.19873 0.16216 ++ {0.0} {} {} 53.66777 0.48997 0.39825 ++ {0.0} {} 0.0 -0.0080 0 {} 0 0 0 83 {} 2.23193 0.02683 0.06647 ++ {0.0} {} {} 8.30115 0.24805 0.28550 ++ {0.0} {} {} 53.52168 0.40092 1.02339 ++ {0.0} {} 0.0 -0.0116 0 {} 0 0 0 84 {} 2.15781 0.05190 0.07977 ++ {0.0} {} {} 7.80592 0.13538 0.21275 ++ {0.0} {} {} 53.61698 0.74184 1.14798 ++ {0.0} {} 0.0 -0.0189 0 {} 0 0 0 85 {} 1.54925 0.01959 0.01710 ++ {0.0} {} {} 4.65781 0.05386 0.02096 ++ {0.0} {} {} 53.58597 0.41637 0.16200 ++ {0.0} {} 0.0 -0.0059 0 {} 0 0 0 86 {} 2.36035 0.07029 0.07149 ++ {0.0} {} {} 4.18135 0.16178 0.16478 ++ {0.0} {} {} 53.59704 0.72346 0.73688 ++ {0.0} {} 0.0 -0.0097 0 {} 0 0 0 87 {} 2.13247 0.03714 0.05306 ++ {0.0} {} {} 3.19011 0.08093 0.11380 ++ {0.0} {} {} 53.51452 0.74431 1.05981 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 88 {} 2.36066 0.06628 0.15655 ++ {0.0} {} {} 2.35557 0.11904 0.37414 ++ {0.0} {} {} 53.61074 0.91894 1.31278 ++ {0.0} {} 0.0 -0.1914 0 {} 0 0 0 89 {} 2.30761 0.03160 0.05695 ++ {0.0} {} {} 4.08859 0.20809 0.17642 ++ {0.0} {} {} 53.06848 0.67333 0.55289 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 90 {} 2.14456 0.12030 0.25117 ++ {0.0} {} {} 2.13380 0.17511 0.25015 ++ {0.0} {} {} 53.11538 1.57491 2.24987 ++ {0.0} {} 0.0 -2.2395 0 {} 0 0 0 91 {} 2.46620 0.01759 0.00141 ++ {0.0} {} {} 1.94116 0.09711 0.00777 ++ {0.0} {} {} 53.18683 0.56603 0.04528 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 92 {} 2.17830 0.02758 0.05213 ++ {0.0} {} {} 3.24989 0.25946 0.16217 ++ {0.0} {} {} 52.77898 1.18698 0.94208 ++ {0.0} {} 0.0 -0.0072 0 {} 0 0 0 93 {} 2.95487 0.11319 0.11168 ++ {0.0} {} {} 2.13100 0.13191 0.12758 ++ {0.0} {} {} 52.92769 0.60120 1.29047 ++ {0.0} {} 0.0 -0.0092 0 {} 0 0 0 94 {} 1.32044 0.07837 0.08691 ++ {0.0} {} {} 2.12130 0.17077 0.18555 ++ {0.0} {} {} 52.93757 0.60694 1.40576 ++ {0.0} {} 0.0 -0.0104 0 {} 0 0 0 95 {} 2.25980 0.03299 0.03105 ++ {0.0} {} {} 8.51856 0.12776 0.12105 ++ {0.0} {} {} 52.50303 0.93798 0.89824 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 96 {} 2.17847 0.05274 0.07534 ++ {0.0} {} {} 8.02171 0.25949 0.37070 ++ {0.0} {} {} 52.44429 1.04486 1.45928 ++ {0.0} {} 0.0 -0.0233 0 {} 0 0 0 97 {} 2.12127 0.06710 0.09585 ++ {0.0} {} {} 8.00717 0.21553 0.30790 ++ {0.0} {} {} 52.36734 0.74448 1.06355 ++ {0.0} {} 0.0 -0.0252 0 {} 0 0 0 98 {} 2.18036 0.08033 0.23924 ++ {0.0} {} {} 4.08828 0.23510 0.33586 ++ {0.0} {} {} 52.56652 0.45402 1.42693 ++ {0.0} {} 0.0 -0.0576 0 {} 0 0 0 99 {} 2.54217 0.02504 0.04049 ++ {0.0} {} {} 2.11494 0.16916 0.26718 ++ {0.0} {} {} 52.44381 1.01073 1.47295 ++ {0.0} {} 0.0 -0.0239 0 {} 0 0 0 100 {} 1.88517 0.03882 0.05081 ++ {0.0} {} {} 8.40286 0.15840 0.23058 ++ {0.0} {} {} 52.15322 0.35395 0.99380 ++ {0.0} {} 0.0 -0.0132 0 {} 0 0 0 101 {} 1.88443 0.05965 0.07514 ++ {0.0} {} {} 8.05402 0.23172 0.27360 ++ {0.0} {} {} 52.09564 0.89544 1.09308 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 102 {} 1.88979 0.05406 0.09518 ++ {0.0} {} {} 3.86057 0.12944 0.21009 ++ {0.0} {} {} 52.08083 0.87450 1.34368 ++ {0.0} {} 0.0 -0.0208 0 {} 0 0 0 103 {} 1.87337 0.04968 0.05289 ++ {0.0} {} {} 3.23862 0.17602 0.19523 ++ {0.0} {} {} 52.08485 1.04695 1.11808 ++ {0.0} {} 0.0 -0.0106 0 {} 0 0 0 104 {} 2.65981 0.01441 0.01777 ++ {0.0} {} {} 2.62362 0.16429 0.09669 ++ {0.0} {} {} 51.98996 0.66134 0.38924 ++ {0.0} {} 0.0 -0.0067 0 {} 0 0 0 105 {} 2.54470 0.05710 0.10405 ++ {0.0} {} {} 2.54769 0.17547 0.30704 ++ {0.0} {} {} 52.00825 0.69983 1.42681 ++ {0.0} {} 0.0 -0.0450 0 {} 0 0 0 106 {} 1.88355 0.06314 0.18296 ++ {0.0} {} {} 1.88517 0.16540 0.23628 ++ {0.0} {} {} 52.09109 0.90011 1.28587 ++ {0.0} {} 0.0 -0.5744 0 {} 0 0 0 107 {} 2.03320 0.05587 0.44995 ++ {0.0} {} {} 2.03214 0.18659 0.26655 ++ {0.0} {} {} 51.55002 0.65155 0.93078 ++ {0.0} {} 0.0 -1.7837 0 {} 0 0 0 108 {} 1.74384 0.04670 0.04834 ++ {0.0} {} {} 8.36922 0.14653 0.15363 ++ {0.0} {} {} 51.24011 0.72844 0.76373 ++ {0.0} {} 0.0 -0.0100 0 {} 0 0 0 109 {} 1.82443 0.03372 0.01760 ++ {0.0} {} {} 8.13935 0.25924 0.15590 ++ {0.0} {} {} 51.41113 0.88651 0.40199 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 110 {} 1.62688 0.03755 0.08077 ++ {0.0} {} {} 4.26317 0.20963 0.20424 ++ {0.0} {} {} 51.43213 0.44204 0.93823 ++ {0.0} {} 0.0 -0.0092 0 {} 0 0 0 111 {} 1.74380 0.09584 0.21997 ++ {0.0} {} {} 4.18203 0.28017 0.40024 ++ {0.0} {} {} 51.36825 0.80864 1.25840 ++ {0.0} {} 0.0 -0.0194 0 {} 0 0 0 112 {} 1.74475 0.14314 0.20449 ++ {0.0} {} {} 3.23138 0.18613 0.33701 ++ {0.0} {} {} 51.39835 0.76395 1.52054 ++ {0.0} {} 0.0 -0.0722 0 {} 0 0 0 113 {} 1.65030 0.06780 0.09686 ++ {0.0} {} {} 3.20463 0.14430 0.33152 ++ {0.0} {} {} 51.40348 0.88799 1.62376 ++ {0.0} {} 0.0 -0.0523 0 {} 0 0 0 114 {} 2.57322 0.11126 0.23080 ++ {0.0} {} {} 1.73626 0.17099 0.31401 ++ {0.0} {} {} 51.37631 0.86113 1.32736 ++ {0.0} {} 0.0 -0.0203 0 {} 0 0 0 115 {} 1.74042 0.08541 0.30418 ++ {0.0} {} {} 1.75202 0.18375 0.26250 ++ {0.0} {} {} 51.36595 0.90407 1.29153 ++ {0.0} {} 0.0 -2.4870 0 {} 0 0 0 116 {} 1.64720 0.16797 0.53164 ++ {0.0} {} {} 1.66370 0.18978 0.27111 ++ {0.0} {} {} 51.28800 0.95688 1.36697 ++ {0.0} {} 0.0 -2.6661 0 {} 0 0 0 117 {} 4.35788 0.03644 0.01804 ++ {0.0} {} {} 3.90907 0.22521 0.06107 ++ {0.0} {} {} 50.96021 0.93786 0.29107 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 118 {} 4.27244 0.03052 0.00292 ++ {0.0} {} {} 3.86162 0.28362 0.03573 ++ {0.0} {} {} 51.04046 0.72721 0.08138 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 119 {} 4.17763 0.03767 0.05381 ++ {0.0} {} {} 3.85508 0.15592 0.08656 ++ {0.0} {} {} 50.93468 0.81785 0.44952 ++ {0.0} {} 0.0 0.0066 0 {} 0 0 0 120 {} 1.47255 0.03987 0.02071 ++ {0.0} {} {} 3.13054 0.15053 0.07969 ++ {0.0} {} {} 50.94164 1.12067 0.75173 ++ {0.0} {} 0.0 -0.0065 0 {} 0 0 0 121 {} 3.89587 0.05574 0.08867 ++ {0.0} {} {} 2.77264 0.13342 0.18738 ++ {0.0} {} {} 50.95031 0.78965 1.10312 ++ {0.0} {} 0.0 0.0159 0 {} 0 0 0 122 {} 3.98254 0.06780 0.09686 ++ {0.0} {} {} 4.68363 0.12371 0.10091 ++ {0.0} {} {} 50.69014 1.57491 2.24987 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 123 {} 3.70043 0.05002 0.18296 ++ {0.0} {} {} 3.70392 0.15607 0.22295 ++ {0.0} {} {} 50.75852 0.53823 1.55558 ++ {0.0} {} 0.0 0.5091 0 {} 0 0 0 124 {} 3.70056 0.03518 0.05959 ++ {0.0} {} {} 2.03095 0.21496 0.31771 ++ {0.0} {} {} 50.69120 0.55364 1.02213 ++ {0.0} {} 0.0 0.0258 0 {} 0 0 0 125 {} 0.92034 0.02393 0.01828 ++ {0.0} {} {} 2.43382 0.13864 0.10743 ++ {0.0} {} {} 48.60814 0.67979 0.52679 ++ {0.0} {} 0.0 -0.0078 0 {} 0 0 0 126 {} 0.91614 0.06160 0.07818 ++ {0.0} {} {} 1.77751 0.15540 0.47979 ++ {0.0} {} {} 48.57664 0.73215 1.29093 ++ {0.0} {} 0.0 -0.0153 0 {} 0 0 0 127 {} 1.41745 0.08043 0.02293 ++ {0.0} {} {} 1.41392 0.16632 0.07380 ++ {0.0} {} {} 48.56927 0.35678 0.34828 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 128 {} 1.17728 0.02764 0.04527 ++ {0.0} {} {} 1.16730 0.15080 0.09730 ++ {0.0} {} {} 48.63686 1.04548 0.62085 ++ {0.0} {} 0.0 -0.0070 0 {} 0 0 0 129 {} 0.87978 0.02873 0.04250 ++ {0.0} {} {} 4.05657 0.12424 0.17590 ++ {0.0} {} {} 47.54354 0.85005 1.18741 ++ {0.0} {} 0.0 -0.0163 0 {} 0 0 0 130 {} 0.87898 0.04538 0.09329 ++ {0.0} {} {} 1.68772 0.31922 0.45604 ++ {0.0} {} {} 47.54017 0.81996 1.39951 ++ {0.0} {} 0.0 -0.0270 0 {} 0 0 0 131 {} 0.87985 0.02962 0.24072 ++ {0.0} {} {} 0.88990 0.14102 0.20145 ++ {0.0} {} {} 47.53692 0.79037 1.12910 ++ {0.0} {} 0.0 -2.6536 0 {} 0 0 0 132 {} 0.62399 0.01639 0.00804 ++ {0.0} {} {} 0.83897 0.19682 0.04014 ++ {0.0} {} {} 47.52552 1.01710 0.19970 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 133 {} 1.00068 0.03469 0.00143 ++ {0.0} {} {} 1.24971 0.23863 0.00389 ++ {0.0} {} {} 45.78107 0.65512 0.00982 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 134 {} 4.73348 0.01404 0.03131 ++ {0.0} {} {} 8.57131 0.17910 0.26120 ++ {0.0} {} {} 44.59915 0.82869 1.23554 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0 135 {} 4.92618 0.01818 0.01272 ++ {0.0} {} {} 7.79669 0.27835 0.18161 ++ {0.0} {} {} 44.57007 0.72714 0.50890 ++ {0.0} {} 0.0 0.0073 0 {} 0 0 0 136 {} 4.86652 0.04297 0.06261 ++ {0.0} {} {} 7.80462 0.11290 0.33451 ++ {0.0} {} {} 44.59555 0.61698 0.88803 ++ {0.0} {} 0.0 0.0172 0 {} 0 0 0 137 {} 4.69894 0.02260 0.03229 ++ {0.0} {} {} 7.71472 0.21524 0.30748 ++ {0.0} {} {} 44.63012 0.51779 0.79830 ++ {0.0} {} 0.0 0.0207 0 {} 0 0 0 138 {} 4.82398 0.01481 0.02088 ++ {0.0} {} {} 7.63471 0.24010 0.34301 ++ {0.0} {} {} 44.55542 0.52759 0.73071 ++ {0.0} {} 0.0 0.0161 0 {} 0 0 0 139 {} 4.29766 0.08287 0.11839 ++ {0.0} {} {} 4.69059 0.13867 0.17075 ++ {0.0} {} {} 44.58237 1.57491 2.24987 ++ {0.0} {} 0.0 0.0121 0 {} 0 0 0 140 {} 3.94580 0.03735 0.01022 ++ {0.0} {} {} 4.70147 0.17162 0.04107 ++ {0.0} {} {} 44.63474 0.78040 0.18677 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 141 {} 4.84632 0.01868 0.02440 ++ {0.0} {} {} 3.13629 0.25152 0.28530 ++ {0.0} {} {} 44.65109 0.27391 0.34198 ++ {0.0} {} 0.0 0.0126 0 {} 0 0 0 142 {} 4.90731 0.02666 0.02613 ++ {0.0} {} {} 2.99432 0.15532 0.33729 ++ {0.0} {} {} 44.71381 0.67082 0.65400 ++ {0.0} {} 0.0 0.0093 0 {} 0 0 0 143 {} 4.90857 0.03225 0.05381 ++ {0.0} {} {} 2.45383 0.19526 0.24117 ++ {0.0} {} {} 44.71548 0.32582 0.97480 ++ {0.0} {} 0.0 0.0135 0 {} 0 0 0 144 {} 4.51475 0.03311 0.00909 ++ {0.0} {} {} 1.99269 0.13262 0.03144 ++ {0.0} {} {} 44.59396 0.89602 0.21759 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 145 {} 4.73850 0.01408 0.02297 ++ {0.0} {} {} 1.68481 0.25907 0.37010 ++ {0.0} {} {} 44.62307 0.72577 1.14286 ++ {0.0} {} 0.0 0.0263 0 {} 0 0 0 146 {} 3.78856 0.03305 0.01837 ++ {0.0} {} {} 4.66903 0.17644 0.10753 ++ {0.0} {} {} 43.66986 1.13287 0.63549 ++ {0.0} {} 0.0 0.0068 0 {} 0 0 0 147 {} 4.07603 0.02481 0.03804 ++ {0.0} {} {} 3.76151 0.14816 0.11170 ++ {0.0} {} {} 43.72237 0.77764 0.58627 ++ {0.0} {} 0.0 0.0076 0 {} 0 0 0 148 {} 4.00599 0.02854 0.04830 ++ {0.0} {} {} 3.76074 0.14949 0.11737 ++ {0.0} {} {} 43.72613 0.60360 0.47392 ++ {0.0} {} 0.0 0.0078 0 {} 0 0 0 149 {} 3.78475 0.03050 0.15631 ++ {0.0} {} {} 3.78517 0.12004 0.35158 ++ {0.0} {} {} 43.73955 0.78573 1.46872 ++ {0.0} {} 0.0 2.1074 0 {} 0 0 0 150 {} 3.74119 0.07534 0.10762 ++ {0.0} {} {} 3.22578 0.19016 0.28793 ++ {0.0} {} {} 43.51280 0.67323 1.19310 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 151 {} 3.67326 0.05274 0.07534 ++ {0.0} {} {} 3.22486 0.18985 0.29885 ++ {0.0} {} {} 43.51952 0.64405 1.11543 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0 152 {} 3.21183 0.06802 0.11207 ++ {0.0} {} {} 3.22122 0.16425 0.23465 ++ {0.0} {} {} 43.48208 0.78733 1.12475 ++ {0.0} {} 0.0 12.7965 0 {} 0 0 0 153 {} 2.93972 0.02584 0.08469 ++ {0.0} {} {} 2.95184 0.15120 0.21724 ++ {0.0} {} {} 43.38377 0.84200 1.26639 ++ {0.0} {} 0.0 0.0180 0 {} 0 0 0 154 {} 3.21792 0.07035 0.20162 ++ {0.0} {} {} 1.75161 0.15623 0.48098 ++ {0.0} {} {} 43.50402 0.84139 1.46810 ++ {0.0} {} 0.0 0.2019 0 {} 0 0 0 155 {} 3.88978 0.04718 0.02735 ++ {0.0} {} {} 8.37112 0.09549 0.08800 ++ {0.0} {} {} 42.99672 0.63206 0.26620 ++ {0.0} {} 0.0 -0.0060 0 {} 0 0 0 156 {} 3.88801 0.04125 0.11036 ++ {0.0} {} {} 3.89600 0.14709 0.21012 ++ {0.0} {} {} 42.97561 0.62494 1.45848 ++ {0.0} {} 0.0 -0.2941 0 {} 0 0 0 157 {} 3.88317 0.05363 0.05740 ++ {0.0} {} {} 1.93922 0.29989 0.32171 ++ {0.0} {} {} 42.99094 0.74332 0.81823 ++ {0.0} {} 0.0 -0.0106 0 {} 0 0 0 158 {} 3.88576 0.04521 0.06246 ++ {0.0} {} {} 1.25047 0.16125 0.23876 ++ {0.0} {} {} 42.97585 0.63594 0.99394 ++ {0.0} {} 0.0 -0.0173 0 {} 0 0 0 159 {} 2.11413 0.02876 0.00578 ++ {0.0} {} {} 8.67469 0.05160 0.07371 ++ {0.0} {} {} 41.15126 0.71556 0.15647 ++ {0.0} {} 0.0 0.0053 0 {} 0 0 0 160 {} 4.59375 0.02641 0.01664 ++ {0.0} {} {} 7.59214 0.11239 0.06394 ++ {0.0} {} {} 41.04977 0.25805 0.32295 ++ {0.0} {} 0.0 -0.0066 0 {} 0 0 0 161 {} 4.67943 0.02038 0.01717 ++ {0.0} {} {} 3.12053 0.10149 0.08550 ++ {0.0} {} {} 41.06884 0.11904 0.22062 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 162 {} 2.12259 0.02038 0.04217 ++ {0.0} {} {} 1.76434 0.09488 0.16368 ++ {0.0} {} {} 41.16348 0.74959 1.38289 ++ {0.0} {} 0.0 0.0346 0 {} 0 0 0 163 {} 2.11650 0.02865 0.02443 ++ {0.0} {} {} 0.79780 0.36091 0.51559 ++ {0.0} {} {} 41.11696 0.54523 0.44036 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 164 {} 4.63854 0.01973 0.01379 ++ {0.0} {} {} 8.46576 0.17788 0.12436 ++ {0.0} {} {} 40.88757 0.48698 0.34045 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 165 {} 4.60188 0.03950 0.02606 ++ {0.0} {} {} 6.84860 0.25038 0.15580 ++ {0.0} {} {} 40.94193 0.42163 0.48582 ++ {0.0} {} 0.0 -0.0066 0 {} 0 0 0 166 {} 4.53377 0.03879 0.02090 ++ {0.0} {} {} 2.37288 0.15424 0.03066 ++ {0.0} {} {} 40.91676 0.44338 0.08814 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 167 {} 4.87701 0.03062 0.03625 ++ {0.0} {} {} 7.71616 0.14771 0.19195 ++ {0.0} {} {} 38.89302 0.76168 1.18512 ++ {0.0} {} 0.0 -0.0137 0 {} 0 0 0 168 {} 4.68581 0.00502 0.01405 ++ {0.0} {} {} 3.14707 0.22876 0.26345 ++ {0.0} {} {} 39.02780 0.61288 0.78010 ++ {0.0} {} 0.0 -0.0131 0 {} 0 0 0 169 {} 4.64850 0.03724 0.05320 ++ {0.0} {} {} 3.08538 0.10933 0.11072 ++ {0.0} {} {} 39.02901 0.39731 0.40235 ++ {0.0} {} 0.0 -0.0096 0 {} 0 0 0 170 {} 4.72789 0.01177 0.01880 ++ {0.0} {} {} 2.43153 0.08772 0.29329 ++ {0.0} {} {} 38.91599 0.74620 1.12709 ++ {0.0} {} 0.0 -0.0236 0 {} 0 0 0 171 {} 4.61665 0.02036 0.02914 ++ {0.0} {} {} 1.70376 0.17105 0.07867 ++ {0.0} {} {} 38.89372 0.85741 0.38233 ++ {0.0} {} 0.0 -0.0062 0 {} 0 0 0 172 {} 4.93631 0.02920 0.00104 ++ {0.0} {} {} 0.90039 0.25415 0.00310 ++ {0.0} {} {} 39.08694 0.50187 0.00615 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 173 {} 4.80616 0.01066 0.00852 ++ {0.0} {} {} 0.81112 0.06838 0.12030 ++ {0.0} {} {} 38.98755 0.48661 0.38912 ++ {0.0} {} 0.0 -0.0079 0 {} 0 0 0 174 {} 3.21391 0.03740 0.01153 ++ {0.0} {} {} 8.38180 0.16632 0.23063 ++ {0.0} {} {} 38.49715 1.05690 0.26514 ++ {0.0} {} 0.0 0.0055 0 {} 0 0 0 175 {} 3.10385 0.03510 0.02776 ++ {0.0} {} {} 8.30788 0.10212 0.18432 ++ {0.0} {} {} 38.49218 0.80665 0.61183 ++ {0.0} {} 0.0 0.0077 0 {} 0 0 0 176 {} 3.21723 0.03742 0.03990 ++ {0.0} {} {} 7.11340 0.17008 0.18202 ++ {0.0} {} {} 38.50385 0.75560 0.80863 ++ {0.0} {} 0.0 0.0102 0 {} 0 0 0 177 {} 3.11138 0.06029 0.08340 ++ {0.0} {} {} 7.10485 0.18236 0.23241 ++ {0.0} {} {} 38.46250 0.70226 0.94557 ++ {0.0} {} 0.0 0.0134 0 {} 0 0 0 178 {} 3.10237 0.03992 0.00239 ++ {0.0} {} {} 4.17248 0.18867 0.01355 ++ {0.0} {} {} 38.44585 0.70875 0.05073 ++ {0.0} {} 0.0 0.0049 0 {} 0 0 0 179 {} 3.22776 0.07257 0.18296 ++ {0.0} {} {} 3.19585 0.08329 0.26176 ++ {0.0} {} {} 38.44463 0.78477 1.12110 ++ {0.0} {} 0.0 0.1044 0 {} 0 0 0 180 {} 3.10110 0.07375 0.18296 ++ {0.0} {} {} 3.12853 0.24866 0.35523 ++ {0.0} {} {} 38.53262 1.00290 1.43272 ++ {0.0} {} 0.0 0.1583 0 {} 0 0 0 181 {} 2.58044 0.06349 0.01664 ++ {0.0} {} {} 8.36228 0.12758 0.03887 ++ {0.0} {} {} 37.15212 0.55970 0.17052 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 182 {} 2.57645 0.04276 0.03192 ++ {0.0} {} {} 4.08612 0.21921 0.14776 ++ {0.0} {} {} 37.19466 0.57096 0.36322 ++ {0.0} {} 0.0 0.0070 0 {} 0 0 0 183 {} 2.40541 0.04571 0.06105 ++ {0.0} {} {} 4.08449 0.19925 0.25051 ++ {0.0} {} {} 37.05601 0.85695 1.22421 ++ {0.0} {} 0.0 0.0132 0 {} 0 0 0 184 {} 3.08175 0.06027 0.24817 ++ {0.0} {} {} 3.08246 0.14653 0.36463 ++ {0.0} {} {} 36.93375 0.44331 1.39326 ++ {0.0} {} 0.0 0.1853 0 {} 0 0 0 185 {} 2.57228 0.06274 0.17227 ++ {0.0} {} {} 2.56974 0.14284 0.20405 ++ {0.0} {} {} 37.13942 0.71859 1.02656 ++ {0.0} {} 0.0 0.2144 0 {} 0 0 0 186 {} 2.57279 0.05120 0.14215 ++ {0.0} {} {} 2.26846 0.17157 0.28357 ++ {0.0} {} {} 37.12891 0.71295 1.01849 ++ {0.0} {} 0.0 0.0967 0 {} 0 0 0 187 {} 4.82680 0.02335 0.03218 ++ {0.0} {} {} 8.15745 0.06917 0.32166 ++ {0.0} {} {} 36.61988 0.58970 0.90882 ++ {0.0} {} 0.0 -0.0198 0 {} 0 0 0 188 {} 4.92556 0.02674 0.01725 ++ {0.0} {} {} 3.21365 0.16704 0.12166 ++ {0.0} {} {} 36.61822 0.52399 0.38165 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 189 {} 4.49422 0.03767 0.05381 ++ {0.0} {} {} 2.30412 0.17345 0.15549 ++ {0.0} {} {} 36.61119 1.18524 1.06903 ++ {0.0} {} 0.0 -0.0086 0 {} 0 0 0 190 {} 2.06664 0.03064 0.04710 ++ {0.0} {} {} 2.29000 0.20678 0.29357 ++ {0.0} {} {} 36.61911 0.92757 1.32511 ++ {0.0} {} 0.0 0.0418 0 {} 0 0 0 191 {} 4.70199 0.02718 0.03160 ++ {0.0} {} {} 8.40163 0.20912 0.30444 ++ {0.0} {} {} 36.20502 0.34388 1.08077 ++ {0.0} {} 0.0 -0.0152 0 {} 0 0 0 192 {} 3.82023 0.04868 0.05454 ++ {0.0} {} {} 8.37716 0.23320 0.29093 ++ {0.0} {} {} 36.47634 0.68731 1.19899 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 193 {} 2.33097 0.03583 0.01740 ++ {0.0} {} {} 8.41763 0.22496 0.09900 ++ {0.0} {} {} 36.33672 0.86334 0.41907 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 194 {} 3.82853 0.04460 0.04255 ++ {0.0} {} {} 8.09384 0.19015 0.27164 ++ {0.0} {} {} 36.48160 0.58721 0.56465 ++ {0.0} {} 0.0 -0.0091 0 {} 0 0 0 195 {} 2.41321 0.02727 0.04487 ++ {0.0} {} {} 7.81014 0.13339 0.06782 ++ {0.0} {} {} 36.22304 0.69012 0.35088 ++ {0.0} {} 0.0 0.0064 0 {} 0 0 0 196 {} 4.16748 0.04770 0.13724 ++ {0.0} {} {} 4.17142 0.18075 0.25822 ++ {0.0} {} {} 36.41985 0.70745 1.23743 ++ {0.0} {} 0.0 -0.4252 0 {} 0 0 0 197 {} 3.43982 0.03715 0.01021 ++ {0.0} {} {} 4.17361 0.21027 0.06764 ++ {0.0} {} {} 36.40176 0.70593 0.21825 ++ {0.0} {} 0.0 0.0056 0 {} 0 0 0 198 {} 2.30956 0.14857 0.18209 ++ {0.0} {} {} 4.20947 0.12238 0.16340 ++ {0.0} {} {} 36.47713 0.52391 0.69952 ++ {0.0} {} 0.0 0.0143 0 {} 0 0 0 199 {} 4.16832 0.05164 0.06103 ++ {0.0} {} {} 3.49041 0.17518 0.20661 ++ {0.0} {} {} 36.40255 0.36449 0.42349 ++ {0.0} {} 0.0 -0.0113 0 {} 0 0 0 200 {} 2.38287 0.05173 0.03234 ++ {0.0} {} {} 3.20363 0.16859 0.03484 ++ {0.0} {} {} 36.25317 0.75709 0.15646 ++ {0.0} {} 0.0 0.0053 0 {} 0 0 0 201 {} 2.28156 0.02639 0.04834 ++ {0.0} {} {} 3.21342 0.09555 0.13154 ++ {0.0} {} {} 36.41161 0.78698 0.52246 ++ {0.0} {} 0.0 0.0071 0 {} 0 0 0 202 {} 4.16457 0.04330 0.07759 ++ {0.0} {} {} 3.06524 0.18301 0.31610 ++ {0.0} {} {} 36.42914 0.53928 1.02402 ++ {0.0} {} 0.0 -0.0323 0 {} 0 0 0 203 {} 2.75217 0.03424 0.04892 ++ {0.0} {} {} 2.39143 0.11842 0.13096 ++ {0.0} {} {} 36.36779 1.25542 0.38688 ++ {0.0} {} 0.0 0.0057 0 {} 0 0 0 204 {} 2.42321 0.05274 0.07534 ++ {0.0} {} {} 2.38635 0.22265 0.31807 ++ {0.0} {} {} 36.39611 0.51883 1.63061 ++ {0.0} {} 0.0 1.1576 0 {} 0 0 0 205 {} 4.80512 0.01216 0.05381 ++ {0.0} {} {} 2.31059 0.24039 0.34342 ++ {0.0} {} {} 36.46194 0.65706 1.55318 ++ {0.0} {} 0.0 -0.0676 0 {} 0 0 0 206 {} 4.45202 0.03767 0.05381 ++ {0.0} {} {} 2.29721 0.24108 0.18796 ++ {0.0} {} {} 36.40978 0.48173 0.82178 ++ {0.0} {} 0.0 -0.0072 0 {} 0 0 0 207 {} 3.14531 0.05043 0.07205 ++ {0.0} {} {} 2.30013 0.25183 0.24337 ++ {0.0} {} {} 36.37787 0.90884 0.88025 ++ {0.0} {} 0.0 0.0092 0 {} 0 0 0 208 {} 2.28215 0.11354 0.20184 ++ {0.0} {} {} 2.28777 0.21058 0.30083 ++ {0.0} {} {} 36.43514 0.64967 1.59109 ++ {0.0} {} 0.0 2.5360 0 {} 0 0 0 209 {} 4.64431 0.01828 0.01307 ++ {0.0} {} {} 1.27021 0.15191 0.10859 ++ {0.0} {} {} 36.16901 0.54358 0.38856 ++ {0.0} {} 0.0 -0.0074 0 {} 0 0 0 210 {} 4.58557 0.02287 0.01092 ++ {0.0} {} {} 1.24117 0.26629 0.14015 ++ {0.0} {} {} 36.24429 0.96276 0.49731 ++ {0.0} {} 0.0 -0.0063 0 {} 0 0 0 211 {} 4.56367 0.02218 0.01013 ++ {0.0} {} {} 0.89888 0.12288 0.05596 ++ {0.0} {} {} 36.17507 0.45088 0.64411 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 212 {} 4.05216 0.03506 0.00546 ++ {0.0} {} {} 0.92277 0.12194 0.02059 ++ {0.0} {} {} 36.17363 0.55497 0.09371 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 213 {} 2.36892 0.03978 0.02096 ++ {0.0} {} {} 7.80443 0.15355 0.07305 ++ {0.0} {} {} 36.12592 0.63541 0.30229 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 214 {} 4.67168 0.03455 0.03583 ++ {0.0} {} {} 7.60020 0.36091 0.51559 ++ {0.0} {} {} 35.95585 0.67804 0.71025 ++ {0.0} {} 0.0 -0.0100 0 {} 0 0 0 215 {} 3.63168 0.03674 0.08155 ++ {0.0} {} {} 3.64230 0.14054 0.33003 ++ {0.0} {} {} 36.10249 0.62466 1.61280 ++ {0.0} {} 0.0 -0.1768 0 {} 0 0 0 216 {} 4.50197 0.01879 0.01382 ++ {0.0} {} {} -0.03863 0.16009 0.05469 ++ {0.0} {} {} 36.02093 0.54043 0.18462 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 217 {} 3.88140 0.05838 0.07184 ++ {0.0} {} {} 8.46242 0.17070 0.24937 ++ {0.0} {} {} 35.51875 0.78721 1.08256 ++ {0.0} {} 0.0 -0.0143 0 {} 0 0 0 218 {} 3.48503 0.06609 0.07147 ++ {0.0} {} {} 8.38478 0.17308 0.19473 ++ {0.0} {} {} 35.67195 0.53211 0.59789 ++ {0.0} {} 0.0 0.0108 0 {} 0 0 0 219 {} 3.06545 0.02658 0.04080 ++ {0.0} {} {} 8.39272 0.17403 0.08138 ++ {0.0} {} {} 35.58555 0.73857 0.34347 ++ {0.0} {} 0.0 0.0062 0 {} 0 0 0 220 {} 2.44696 0.04531 0.05913 ++ {0.0} {} {} 8.29818 0.20186 0.26055 ++ {0.0} {} {} 35.67259 0.70419 0.93448 ++ {0.0} {} 0.0 0.0128 0 {} 0 0 0 221 {} 4.21353 0.03767 0.05381 ++ {0.0} {} {} 8.11322 0.14354 0.36690 ++ {0.0} {} {} 35.55270 1.09960 1.38441 ++ {0.0} {} 0.0 -0.0139 0 {} 0 0 0 222 {} 3.47923 0.04962 0.06108 ++ {0.0} {} {} 7.83523 0.13233 0.15772 ++ {0.0} {} {} 35.63570 0.61142 0.72875 ++ {0.0} {} 0.0 0.0118 0 {} 0 0 0 223 {} 3.06273 0.06156 0.09686 ++ {0.0} {} {} 7.84941 0.14240 0.18546 ++ {0.0} {} {} 35.68874 0.62099 0.80879 ++ {0.0} {} 0.0 0.0136 0 {} 0 0 0 224 {} 3.88298 0.02589 0.00457 ++ {0.0} {} {} 7.09570 0.17158 0.02970 ++ {0.0} {} {} 35.54086 0.95067 0.18465 ++ {0.0} {} 0.0 -0.0052 0 {} 0 0 0 225 {} 4.37822 0.03432 0.04831 ++ {0.0} {} {} 4.36246 0.14222 0.24626 ++ {0.0} {} {} 35.59978 0.69131 1.04403 ++ {0.0} {} 0.0 -0.0188 0 {} 0 0 0 226 {} 3.06397 0.05131 0.06504 ++ {0.0} {} {} 4.17735 0.20979 0.26095 ++ {0.0} {} {} 35.63264 0.66336 0.86758 ++ {0.0} {} 0.0 0.0136 0 {} 0 0 0 227 {} 3.88269 0.07126 0.23230 ++ {0.0} {} {} 3.88364 0.13321 0.19029 ++ {0.0} {} {} 35.50328 0.72615 1.03735 ++ {0.0} {} 0.0 -0.3869 0 {} 0 0 0 228 {} 3.48314 0.06477 0.07129 ++ {0.0} {} {} 3.82269 0.08553 0.24480 ++ {0.0} {} {} 35.62830 0.72950 0.87671 ++ {0.0} {} 0.0 0.0117 0 {} 0 0 0 229 {} 3.48259 0.06102 0.15507 ++ {0.0} {} {} 3.48721 0.18499 0.26427 ++ {0.0} {} {} 35.64713 0.66709 1.43694 ++ {0.0} {} 0.0 0.1108 0 {} 0 0 0 230 {} 3.05898 0.05179 0.14887 ++ {0.0} {} {} 3.48561 0.18796 0.31340 ++ {0.0} {} {} 35.64557 0.66067 1.40782 ++ {0.0} {} 0.0 0.0771 0 {} 0 0 0 231 {} 4.22787 0.02994 0.01603 ++ {0.0} {} {} 3.23700 0.26766 0.14167 ++ {0.0} {} {} 35.65361 1.01995 0.53931 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 232 {} 3.48180 0.05389 0.14168 ++ {0.0} {} {} 3.05968 0.19190 0.27415 ++ {0.0} {} {} 35.63886 0.65926 1.40117 ++ {0.0} {} 0.0 0.0782 0 {} 0 0 0 233 {} 3.05515 0.08094 0.13991 ++ {0.0} {} {} 3.05994 0.19156 0.27366 ++ {0.0} {} {} 35.70310 0.29739 1.60963 ++ {0.0} {} 0.0 0.1728 0 {} 0 0 0 234 {} 3.88323 0.04318 0.15141 ++ {0.0} {} {} 2.11069 0.13513 0.42470 ++ {0.0} {} {} 35.53254 0.80506 1.42463 ++ {0.0} {} 0.0 -0.0357 0 {} 0 0 0 235 {} 4.22545 0.05623 0.10390 ++ {0.0} {} {} 2.02058 0.36091 0.51559 ++ {0.0} {} {} 35.63549 1.20809 1.72585 ++ {0.0} {} 0.0 -0.0286 0 {} 0 0 0 236 {} 3.83863 0.04796 0.05841 ++ {0.0} {} {} 8.40278 0.16107 0.21710 ++ {0.0} {} {} 35.28563 0.63541 0.82289 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 237 {} 4.17078 0.06848 0.09692 ++ {0.0} {} {} 8.11463 0.13880 0.36575 ++ {0.0} {} {} 35.17088 1.07573 1.54545 ++ {0.0} {} 0.0 -0.0162 0 {} 0 0 0 238 {} 3.84183 0.04642 0.04143 ++ {0.0} {} {} 7.89621 0.09220 0.16910 ++ {0.0} {} {} 35.30325 0.51585 0.43681 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 239 {} 4.21068 0.03764 0.02413 ++ {0.0} {} {} 7.10954 0.19810 0.11616 ++ {0.0} {} {} 35.26591 0.57394 0.33453 ++ {0.0} {} 0.0 -0.0067 0 {} 0 0 0 240 {} 4.17047 0.02345 0.00157 ++ {0.0} {} {} 7.11374 0.14897 0.00429 ++ {0.0} {} {} 35.10177 0.57688 0.01662 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 241 {} 4.70743 0.02502 0.03172 ++ {0.0} {} {} 6.86042 0.14925 0.26836 ++ {0.0} {} {} 35.24607 0.91805 1.31151 ++ {0.0} {} 0.0 -0.0280 0 {} 0 0 0 242 {} 4.65220 0.01688 0.04097 ++ {0.0} {} {} 6.86404 0.16214 0.17774 ++ {0.0} {} {} 35.15862 0.90136 0.95202 ++ {0.0} {} 0.0 -0.0105 0 {} 0 0 0 243 {} 4.45209 0.02240 0.00216 ++ {0.0} {} {} 6.69884 0.12593 0.02511 ++ {0.0} {} {} 35.24876 0.64556 0.06082 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 244 {} 4.21199 0.05156 0.06123 ++ {0.0} {} {} 6.67706 0.17376 0.22645 ++ {0.0} {} {} 35.28260 0.64314 0.79151 ++ {0.0} {} 0.0 -0.0123 0 {} 0 0 0 245 {} 3.84260 0.04360 0.18774 ++ {0.0} {} {} 3.84178 0.18221 0.32286 ++ {0.0} {} {} 35.29329 0.32675 1.02693 ++ {0.0} {} 0.0 -0.3927 0 {} 0 0 0 246 {} 4.65041 0.02025 0.00234 ++ {0.0} {} {} 3.50304 0.06904 0.00801 ++ {0.0} {} {} 35.35295 0.31986 0.03712 ++ {0.0} {} 0.0 -0.0050 0 {} 0 0 0 247 {} 3.84071 0.04321 0.05733 ++ {0.0} {} {} 3.11740 0.17571 0.25477 ++ {0.0} {} {} 35.26267 0.64051 0.83252 ++ {0.0} {} 0.0 -0.0135 0 {} 0 0 0 248 {} 2.19979 0.05882 0.14263 ++ {0.0} {} {} 2.19714 0.20225 0.28892 ++ {0.0} {} {} 35.12597 0.66458 0.94940 ++ {0.0} {} 0.0 0.2475 0 {} 0 0 0 249 {} 2.04531 0.03648 0.04805 ++ {0.0} {} {} 2.21865 0.12506 0.18453 ++ {0.0} {} {} 35.13330 0.78497 1.29019 ++ {0.0} {} 0.0 0.0181 0 {} 0 0 0 250 {} 4.67833 0.02177 0.02072 ++ {0.0} {} {} 1.81821 0.11479 0.10774 ++ {0.0} {} {} 35.25045 0.43072 0.40427 ++ {0.0} {} 0.0 -0.0089 0 {} 0 0 0 251 {} 3.84125 0.04280 0.07883 ++ {0.0} {} {} 1.88718 0.10145 0.31884 ++ {0.0} {} {} 35.27029 0.73403 1.50598 ++ {0.0} {} 0.0 -0.0354 0 {} 0 0 0 252 {} 4.24752 0.05274 0.06226 ++ {0.0} {} {} 1.45240 0.14316 0.18092 ++ {0.0} {} {} 35.22397 0.91715 1.14110 ++ {0.0} {} 0.0 -0.0129 0 {} 0 0 0 253 {} 4.13093 0.01727 0.00032 ++ {0.0} {} {} 1.19302 0.26273 0.00580 ++ {0.0} {} {} 35.13908 0.01776 0.02537 ++ {0.0} {} 0.0 -0.0048 0 {} 0 0 0 254 {} 4.73102 0.01324 0.02053 ++ {0.0} {} {} -0.01756 0.16991 0.32888 ++ {0.0} {} {} 35.18328 0.50647 0.77111 ++ {0.0} {} 0.0 -0.0211 0 {} 0 0 0 255 {} 4.59361 0.01855 0.03150 ++ {0.0} {} {} 8.58334 0.15254 0.11247 ++ {0.0} {} {} 34.91086 0.70016 0.51623 ++ {0.0} {} 0.0 -0.0075 0 {} 0 0 0 256 {} 4.09660 0.05278 0.09353 ++ {0.0} {} {} 8.29177 0.36091 0.51559 ++ {0.0} {} {} 34.77870 0.92387 1.28173 ++ {0.0} {} 0.0 -0.0163 0 {} 0 0 0 257 {} 4.02801 0.04861 0.07799 ++ {0.0} {} {} 8.00943 0.16105 0.35878 ++ {0.0} {} {} 34.92202 0.77747 1.11067 ++ {0.0} {} 0.0 -0.0292 0 {} 0 0 0 258 {} 4.09140 0.05137 0.08246 ++ {0.0} {} {} 7.90292 0.08802 0.31854 ++ {0.0} {} {} 34.73778 0.72057 1.16679 ++ {0.0} {} 0.0 -0.0195 0 {} 0 0 0 259 {} 4.52539 0.01435 0.02021 ++ {0.0} {} {} 7.18952 0.24992 0.18725 ++ {0.0} {} {} 34.80987 0.88206 0.66543 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 260 {} 4.48416 0.02260 0.03229 ++ {0.0} {} {} 7.17522 0.18230 0.01090 ++ {0.0} {} {} 34.90302 0.63189 0.03778 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 261 {} 4.41460 0.02063 0.01255 ++ {0.0} {} {} 4.07796 0.14615 0.03544 ++ {0.0} {} {} 34.83906 0.67398 0.16346 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 262 {} 4.09399 0.06777 0.10894 ++ {0.0} {} {} 4.09380 0.18254 0.26077 ++ {0.0} {} {} 34.74720 0.90450 1.29214 ++ {0.0} {} 0.0 -1.4915 0 {} 0 0 0 263 {} 4.02443 0.06780 0.09686 ++ {0.0} {} {} 4.02325 0.14747 0.34200 ++ {0.0} {} {} 34.90336 1.33566 1.90808 ++ {0.0} {} 0.0 -0.9156 0 {} 0 0 0 264 {} 4.16981 0.05119 0.07639 ++ {0.0} {} {} 3.22377 0.20473 0.30700 ++ {0.0} {} {} 34.82146 1.05460 1.40639 ++ {0.0} {} 0.0 -0.0178 0 {} 0 0 0 265 {} 4.64384 0.03894 0.03734 ++ {0.0} {} {} 2.80624 0.21643 0.20700 ++ {0.0} {} {} 34.88356 0.42129 0.39797 ++ {0.0} {} 0.0 -0.0090 0 {} 0 0 0 266 {} 4.09279 0.06229 0.11741 ++ {0.0} {} {} 2.20137 0.29283 0.41833 ++ {0.0} {} {} 34.77065 0.92065 1.31522 ++ {0.0} {} 0.0 -0.1228 0 {} 0 0 0 267 {} 4.16537 0.05274 0.07534 ++ {0.0} {} {} 2.11625 0.16694 0.49627 ++ {0.0} {} {} 34.64724 0.54916 1.72593 ++ {0.0} {} 0.0 -0.0588 0 {} 0 0 0 268 {} 4.02474 0.06780 0.09686 ++ {0.0} {} {} 2.13612 0.17267 0.24667 ++ {0.0} {} {} 34.91271 0.92134 1.31619 ++ {0.0} {} 0.0 -0.0957 0 {} 0 0 0 269 {} 4.51369 0.01603 0.00944 ++ {0.0} {} {} 1.45591 0.13728 0.02713 ++ {0.0} {} {} 34.64651 0.57506 0.11366 ++ {0.0} {} 0.0 -0.0053 0 {} 0 0 0 270 {} 2.39684 0.03767 0.00861 ++ {0.0} {} {} 7.60202 0.16326 0.03943 ++ {0.0} {} {} 34.30219 1.14322 0.25805 ++ {0.0} {} 0.0 0.0054 0 {} 0 0 0 271 {} 4.56927 0.03518 0.02963 ++ {0.0} {} {} 1.44238 0.16144 0.13290 ++ {0.0} {} {} 34.41372 0.69899 0.57541 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 272 {} 2.60580 0.05391 0.01384 ++ {0.0} {} {} 8.54045 0.28555 0.02962 ++ {0.0} {} {} 34.17448 0.62158 0.07233 ++ {0.0} {} 0.0 0.0050 0 {} 0 0 0 273 {} 2.54940 0.06113 0.07381 ++ {0.0} {} {} 8.01179 0.18890 0.27055 ++ {0.0} {} {} 34.13151 0.63322 0.80804 ++ {0.0} {} 0.0 0.0131 0 {} 0 0 0 274 {} 2.40166 0.04292 0.04976 ++ {0.0} {} {} 8.03344 0.22981 0.27602 ++ {0.0} {} {} 34.12482 0.73560 0.91500 ++ {0.0} {} 0.0 0.0122 0 {} 0 0 0 275 {} 2.46557 0.04870 0.04177 ++ {0.0} {} {} 7.90437 0.15264 0.12388 ++ {0.0} {} {} 34.09468 1.07250 0.91578 ++ {0.0} {} 0.0 0.0080 0 {} 0 0 0 276 {} 2.46595 0.02487 0.01816 ++ {0.0} {} {} 7.57275 0.14524 0.07148 ++ {0.0} {} {} 34.13388 0.59003 0.29037 ++ {0.0} {} 0.0 0.0063 0 {} 0 0 0 277 {} 4.71314 0.03073 0.04665 ++ {0.0} {} {} 7.37046 0.14856 0.25485 ++ {0.0} {} {} 34.08580 1.15207 1.64582 ++ {0.0} {} 0.0 -0.0315 0 {} 0 0 0 278 {} 2.54295 0.08902 0.12307 ++ {0.0} {} {} 4.06657 0.22846 0.37300 ++ {0.0} {} {} 34.13787 0.70828 1.18859 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0 279 {} 2.41047 0.08929 0.12175 ++ {0.0} {} {} 4.08238 0.28118 0.40169 ++ {0.0} {} {} 34.06117 0.97859 1.44818 ++ {0.0} {} 0.0 0.0276 0 {} 0 0 0 280 {} 2.54072 0.08287 0.11839 ++ {0.0} {} {} 2.51449 0.17616 0.25166 ++ {0.0} {} {} 34.16256 0.65117 1.51134 ++ {0.0} {} 0.0 1.4143 0 {} 0 0 0 281 {} 4.49553 0.03767 0.05381 ++ {0.0} {} {} 2.38263 0.13835 0.11938 ++ {0.0} {} {} 34.08574 0.67011 0.57821 ++ {0.0} {} 0.0 -0.0084 0 {} 0 0 0 282 {} 4.43769 0.03767 0.05381 ++ {0.0} {} {} 2.38443 0.13209 0.11175 ++ {0.0} {} {} 34.11653 0.67432 0.57049 ++ {0.0} {} 0.0 -0.0082 0 {} 0 0 0 283 {} 4.34921 0.02260 0.03229 ++ {0.0} {} {} 2.40265 0.11222 0.03592 ++ {0.0} {} {} 34.09383 0.84372 0.26816 ++ {0.0} {} 0.0 -0.0057 0 {} 0 0 0 284 {} 4.31124 0.03767 0.05381 ++ {0.0} {} {} 2.36718 0.09495 0.09503 ++ {0.0} {} {} 34.19875 0.70171 0.31781 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 285 {} 2.88145 0.05274 0.07534 ++ {0.0} {} {} 2.38500 0.13407 0.12449 ++ {0.0} {} {} 34.05869 0.99833 0.89582 ++ {0.0} {} 0.0 0.0089 0 {} 0 0 0 286 {} 2.82122 0.06780 0.09686 ++ {0.0} {} {} 2.37863 0.09554 0.24457 ++ {0.0} {} {} 34.07163 0.74210 0.88350 ++ {0.0} {} 0.0 0.0112 0 {} 0 0 0 287 {} 2.36934 0.08458 0.15703 ++ {0.0} {} {} 2.37698 0.18919 0.27027 ++ {0.0} {} {} 34.06545 0.98435 1.40622 ++ {0.0} {} 0.0 4.4748 0 {} 0 0 0 288 {} 2.00542 0.01839 0.01459 ++ {0.0} {} {} 2.36435 0.09241 0.07329 ++ {0.0} {} {} 33.93940 0.19743 0.15657 ++ {0.0} {} 0.0 0.0079 0 {} 0 0 0 289 {} 4.04534 0.04692 0.06976 ++ {0.0} {} {} 0.90097 0.15776 0.26909 ++ {0.0} {} {} 34.10470 0.83036 1.29393 ++ {0.0} {} 0.0 -0.0224 0 {} 0 0 0 290 {} 4.66577 0.00731 0.01425 ++ {0.0} {} {} -0.04334 0.22993 0.20918 ++ {0.0} {} {} 33.88900 0.51670 0.45772 ++ {0.0} {} 0.0 -0.0085 0 {} 0 0 0 291 {} 4.61296 0.02028 0.01056 ++ {0.0} {} {} -0.01961 0.07827 0.04094 ++ {0.0} {} {} 34.04240 0.67718 0.16099 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 292 {} 4.53959 0.03499 0.00291 ++ {0.0} {} {} -0.04449 0.18995 0.01087 ++ {0.0} {} {} 34.01580 0.49565 0.02829 ++ {0.0} {} 0.0 -0.0049 0 {} 0 0 0 293 {} 2.43274 0.02515 0.01115 ++ {0.0} {} {} 0.89847 0.10494 0.04301 ++ {0.0} {} {} 33.61219 0.45161 0.18511 ++ {0.0} {} 0.0 0.0060 0 {} 0 0 0 294 {} 4.58285 0.02155 0.00649 ++ {0.0} {} {} 0.82429 0.22628 0.08215 ++ {0.0} {} {} 33.78994 0.71632 0.21572 ++ {0.0} {} 0.0 -0.0056 0 {} 0 0 0 295 {} 4.60352 0.01725 0.02558 ++ {0.0} {} {} 8.74871 0.09957 0.13658 ++ {0.0} {} {} 32.96513 0.65520 0.39963 ++ {0.0} {} 0.0 -0.0068 0 {} 0 0 0 296 {} 4.59424 0.03603 0.02878 ++ {0.0} {} {} 8.13890 0.13863 0.20363 ++ {0.0} {} {} 32.86343 0.78173 0.54009 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 297 {} 4.25093 0.06308 0.27633 ++ {0.0} {} {} 4.25369 0.16559 0.23655 ++ {0.0} {} {} 32.93069 1.19594 1.70849 ++ {0.0} {} 0.0 -1.4791 0 {} 0 0 0 298 {} 4.06291 0.04812 0.13991 ++ {0.0} {} {} 4.06830 0.13813 0.33683 ++ {0.0} {} {} 32.94029 0.85689 1.22413 ++ {0.0} {} 0.0 -0.2976 0 {} 0 0 0 299 {} 4.06042 0.03551 0.01903 ++ {0.0} {} {} 2.42909 0.07611 0.08801 ++ {0.0} {} {} 33.01116 0.55609 0.54511 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 300 {} 4.24904 0.08139 0.17145 ++ {0.0} {} {} 2.06161 0.36091 0.51559 ++ {0.0} {} {} 33.03954 1.20812 1.72589 ++ {0.0} {} 0.0 -0.0400 0 {} 0 0 0 301 {} 4.06093 0.04603 0.07688 ++ {0.0} {} {} 1.79477 0.19098 0.35047 ++ {0.0} {} {} 32.95972 0.87463 1.36545 ++ {0.0} {} 0.0 -0.0296 0 {} 0 0 0 302 {} 1.76184 0.06178 0.16916 ++ {0.0} {} {} 1.77504 0.20842 0.29775 ++ {0.0} {} {} 32.89812 0.84867 1.46733 ++ {0.0} {} 0.0 0.2273 0 {} 0 0 0 303 {} 4.23894 0.04605 0.06196 ++ {0.0} {} {} 8.36681 0.15512 0.24199 ++ {0.0} {} {} 32.49588 0.90277 1.35269 ++ {0.0} {} 0.0 -0.0167 0 {} 0 0 0 304 {} 4.97394 0.04449 0.02948 ++ {0.0} {} {} 8.06324 0.15353 0.07260 ++ {0.0} {} {} 32.60462 0.76140 0.36006 ++ {0.0} {} 0.0 -0.0062 0 {} 0 0 0 305 {} 4.94625 0.03241 0.01445 ++ {0.0} {} {} 7.87980 0.19657 0.08291 ++ {0.0} {} {} 32.52987 1.21257 0.67888 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 306 {} 4.56061 0.04831 0.03833 ++ {0.0} {} {} 7.70552 0.24331 0.19225 ++ {0.0} {} {} 32.62311 0.57551 1.04416 ++ {0.0} {} 0.0 -0.0081 0 {} 0 0 0 307 {} 4.32359 0.02609 0.00786 ++ {0.0} {} {} 3.23254 0.15490 0.04009 ++ {0.0} {} {} 32.50035 0.76329 0.19755 ++ {0.0} {} 0.0 -0.0055 0 {} 0 0 0 308 {} 4.85752 0.02796 0.03795 ++ {0.0} {} {} 2.04463 0.18025 0.25750 ++ {0.0} {} {} 32.63594 1.57491 2.24987 ++ {0.0} {} 0.0 -0.0238 0 {} 0 0 0 309 {} 4.30998 0.05274 0.07534 ++ {0.0} {} {} 1.81976 0.36091 0.51559 ++ {0.0} {} {} 32.54243 1.02900 1.53652 ++ {0.0} {} 0.0 -0.0266 0 {} 0 0 0 310 {} 4.23827 0.06093 0.10178 ++ {0.0} {} {} 1.77762 0.10696 0.33617 ++ {0.0} {} {} 32.53197 1.07685 1.53836 ++ {0.0} {} 0.0 -0.0360 0 {} 0 0 0 311 {} 4.98244 0.04093 0.02871 ++ {0.0} {} {} 0.95057 0.13944 0.18540 ++ {0.0} {} {} 32.62182 0.70369 0.48809 ++ {0.0} {} 0.0 -0.0073 0 {} 0 0 0 312 {} 4.67038 0.03268 0.03932 ++ {0.0} {} {} 0.07775 0.10514 0.14422 ++ {0.0} {} {} 32.53237 0.51092 0.70088 ++ {0.0} {} 0.0 -0.0151 0 {} 0 0 0 313 {} 4.74092 0.00952 0.01386 ++ {0.0} {} {} 8.67597 0.05529 0.17718 ++ {0.0} {} {} 32.17643 0.66093 0.88157 ++ {0.0} {} 0.0 -0.0175 0 {} 0 0 0 314 {} 4.73930 0.01262 0.01982 ++ {0.0} {} {} 8.27065 0.09903 0.15536 ++ {0.0} {} {} 32.20685 0.48181 0.75724 ++ {0.0} {} 0.0 -0.0220 0 {} 0 0 0 315 {} 4.35156 0.03685 0.03777 ++ {0.0} {} {} 7.93607 0.23875 0.24563 ++ {0.0} {} {} 32.32173 1.06401 1.13539 ++ {0.0} {} 0.0 -0.0097 0 {} 0 0 0 316 {} 4.33675 0.06740 0.23369 ++ {0.0} {} {} 4.33972 0.17789 0.31937 ++ {0.0} {} {} 32.26694 0.84275 1.20393 ++ {0.0} {} 0.0 -0.9316 0 {} 0 0 0 317 {} 2.39994 0.03543 0.00278 ++ {0.0} {} {} 2.77125 0.16782 0.00932 ++ {0.0} {} {} 32.07975 0.65966 0.03663 ++ {0.0} {} 0.0 0.0049 0 {} 0 0 0 318 {} 2.65292 0.05274 0.07534 ++ {0.0} {} {} 2.62264 0.19315 0.27593 ++ {0.0} {} {} 32.06407 0.62606 0.89437 ++ {0.0} {} 0.0 0.5914 0 {} 0 0 0 319 {} 2.59778 0.05274 0.07534 ++ {0.0} {} {} 2.63085 0.20281 0.28973 ++ {0.0} {} {} 32.07985 0.66161 0.94516 ++ {0.0} {} 0.0 0.6043 0 {} 0 0 0 320 {} 4.47916 0.01026 0.00123 ++ {0.0} {} {} 2.29513 0.09330 0.01121 ++ {0.0} {} {} 32.24588 0.33958 0.04079 ++ {0.0} {} 0.0 -0.0051 0 {} 0 0 0 321 {} 4.39672 0.02978 0.02510 ++ {0.0} {} {} 2.31665 0.14574 0.10470 ++ {0.0} {} {} 32.22095 0.50904 0.36569 ++ {0.0} {} 0.0 -0.0074 0 {} 0 0 0 322 {} 4.47915 0.01727 0.00786 ++ {0.0} {} {} 1.92550 0.15684 0.07138 ++ {0.0} {} {} 32.25561 0.54125 0.24631 ++ {0.0} {} 0.0 -0.0061 0 {} 0 0 0 323 {} 4.87692 0.00996 0.01462 ++ {0.0} {} {} 8.82734 0.36091 0.51559 ++ {0.0} {} {} 31.55568 0.30101 0.44158 ++ {0.0} {} 0.0 -0.0178 0 {} 0 0 0 324 {} 4.81853 0.01423 0.02928 ++ {0.0} {} {} 8.18455 0.36091 0.51559 ++ {0.0} {} {} 31.54030 0.26420 0.48105 ++ {0.0} {} 0.0 -0.0530 0 {} 0 0 0 325 {} 4.64214 0.08287 0.11839 ++ {0.0} {} {} 8.09569 0.36091 0.51559 ++ {0.0} {} {} 31.54555 0.24769 0.36782 ++ {0.0} {} 0.0 -0.0184 0 {} 0 0 0 326 {} 4.41584 0.03532 0.05046 ++ {0.0} {} {} 8.04718 0.24816 0.35451 ++ {0.0} {} {} 31.54808 0.31757 0.25738 ++ {0.0} {} 0.0 -0.0080 0 {} 0 0 0 327 {} 4.11321 0.04075 0.01053 ++ {0.0} {} {} 7.79800 0.14409 0.06813 ++ {0.0} {} {} 31.54808 0.28661 0.06568 ++ {0.0} {} 0.0 -0.0054 0 {} 0 0 0 328 {} 4.33688 0.03767 0.05381 ++ {0.0} {} {} 7.61428 0.15978 0.25033 ++ {0.0} {} {} 31.54730 0.30742 0.23715 ++ {0.0} {} 0.0 -0.0077 0 {} 0 0 0 329 {} 4.17002 0.03392 0.01956 ++ {0.0} {} {} 7.00228 0.09679 0.13827 ++ {0.0} {} {} 31.56868 0.35035 0.17981 ++ {0.0} {} 0.0 -0.0064 0 {} 0 0 0 330 {} 4.72599 0.01341 0.03045 ++ {0.0} {} {} 4.69362 0.18338 0.27129 ++ {0.0} {} {} 31.54173 0.31857 0.63675 ++ {0.0} {} 0.0 -7.8320 0 {} 0 0 0 331 {} 4.89529 0.01740 0.02275 ++ {0.0} {} {} 0.06402 0.11051 0.30922 ++ {0.0} {} {} 31.56452 0.23583 0.29568 ++ {0.0} {} 0.0 -0.0127 0 {} 0 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 HN 3 . 2101.412 Hz . . . 4.778 . . 30871 10 2 . . H 1 H . . 6595.659 Hz . . . 4.778 . . 30871 10 3 . . N 15 N 1 . 1399.997 Hz . . . 119.150 . . 30871 10 stop_ save_