######################### # 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 30650 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C 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 . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf 1Hx 1Hy noesy501.nv 6009.61523437 6009.61523437 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {3.HE3} 7.66704 0.01802 0.03108 ++ {0.0} {} {3.HB1} 3.58225 0.05476 0.13028 ++ {0.0} {} 0.0 2.9213 0 {} 0 1 {3.HE3} 7.67097 0.01129 0.03445 ++ {0.0} {} {3.HB2} 3.45356 0.05548 0.12567 ++ {0.0} {} 0.0 3.3056 0 {} 0 2 {3.HZ} 7.11940 0.01141 0.00833 ++ {0.0} {} {3.HB2} 3.30332 0.04142 0.02877 ++ {0.0} {} 0.0 2.7694 -1 {} 0 3 {3.HZ} 7.11492 0.01581 0.01197 ++ {0.0} {} {3.HB3} 2.91174 0.08052 0.06166 ++ {0.0} {} 0.0 3.1994 -1 {} 0 4 {2.HN} 7.78830 0.01437 0.02054 ++ {0.0} {} {2.HA} 5.19239 0.02719 0.08583 ++ {0.0} {} 0.0 6.8256 0 {} 0 5 {2.HN} 7.78739 0.00275 0.01723 ++ {0.0} {} {2.HB1} 3.29243 0.01517 0.11638 ++ {0.0} {} 0.0 2.9213 0 {} 0 6 {2.HN} 7.78287 0.00620 0.00893 ++ {0.0} {} {2.HB2} 2.89445 0.03700 0.06400 ++ {0.0} {} 0.0 3.3685 0 {} 0 7 {4.HN} 8.08793 0.00753 0.02144 ++ {0.0} {} {3.HB1} 3.58254 0.02099 0.06893 ++ {0.0} {} 0.0 4.1046 0 {} 0 8 {4.HN} 8.08371 0.01027 0.01467 ++ {0.0} {} {3.HB2} 3.44148 0.06208 0.08560 ++ {0.0} {} 0.0 4.8123 0 {} 0 9 {4.HN} 8.08924 0.03681 0.02541 ++ {0.0} {} {5.HN} 7.80231 0.03377 0.05382 ++ {0.0} {} 0.0 14.1771 0 {} 0 10 {5.HN} 7.78906 0.01822 0.03601 ++ {0.0} {} {4.HN} 8.13577 0.05336 0.06062 ++ {0.0} {} 0.0 24.3763 0 {} 0 11 {2.HN} 7.78592 0.01681 0.03670 ++ {0.0} {} {3.HN} 8.52176 0.05557 0.08939 ++ {0.0} {} 0.0 13.6402 0 {} 0 12 {4.HN} 8.06954 0.01848 0.02640 ++ {0.0} {} {3.HN} 8.52436 0.07808 0.08927 ++ {0.0} {} 0.0 9.0456 0 {} 0 13 {3.HN} 8.51184 0.05239 0.03018 ++ {0.0} {} {4.HN} 8.07440 0.08020 0.11477 ++ {0.0} {} 0.0 9.7060 0 {} 0 14 {4.HN} 8.09841 0.00334 0.01004 ++ {0.0} {} {2.HB2} 2.91498 0.04532 0.03608 ++ {0.0} {} 0.0 2.3526 0 {} 0 15 {12.HN} 8.34873 0.01848 0.02966 ++ {0.0} {} {13.HN} 8.07092 0.06410 0.09140 ++ {0.0} {} 0.0 6.5566 0 {} 0 16 {11.HN} 8.43504 0.01027 0.03590 ++ {0.0} {} {12.HN} 8.37547 0.06162 0.09171 ++ {0.0} {} 0.0 6.0965 0 {} 0 17 {12.HN} 8.34889 0.03569 0.05274 ++ {0.0} {} {11.HN} 8.49769 0.04317 0.10202 ++ {0.0} {} 0.0 23.4098 0 {} 0 18 {3.HN} 8.51156 0.01027 0.01967 ++ {0.0} {} {2.HA} 5.19414 0.03140 0.07163 ++ {0.0} {} 0.0 3.0106 0 {} 0 19 {12.HN} 8.33928 0.01437 0.02054 ++ {0.0} {} {12.HA} 4.41894 0.05004 0.08283 ++ {0.0} {} 0.0 9.3083 0 {} 0 20 {12.HN} 8.35092 0.02634 0.04281 ++ {0.0} {} {11.HB} 2.21072 0.03268 0.13364 ++ {0.0} {} 0.0 5.6229 0 {} 0 21 {13.HN} 8.05936 0.03039 0.04342 ++ {0.0} {} {12.HN} 8.36612 0.03213 0.04590 ++ {0.0} {} 0.0 7.3752 0 {} 0 22 {12.HN} 8.34489 0.00673 0.00928 ++ {0.0} {} {9.HA} 4.19796 0.02074 0.06571 ++ {0.0} {} 0.0 3.1382 0 {} 0 23 {12.HN} 8.34604 0.00395 0.00785 ++ {0.0} {} {11.HA} 3.97535 0.03655 0.07078 ++ {0.0} {} 0.0 3.3921 0 {} 0 24 {7.HN} 9.20361 0.01027 0.02114 ++ {0.0} {} {6.HA} 4.40729 0.04649 0.06795 ++ {0.0} {} 0.0 4.4482 0 {} 0 25 {10.HN} 8.51031 0.03788 0.06579 ++ {0.0} {} {10.HA} 3.89566 0.05457 0.08036 ++ {0.0} {} 0.0 10.2252 0 {} 0 26 {7.HN} 9.20408 0.03671 0.04480 ++ {0.0} {} {9.HN} 8.68009 0.06117 0.07958 ++ {0.0} {} 0.0 7.7254 0 {} 0 27 {9.HN} 8.66816 0.04320 0.02915 ++ {0.0} {} {7.HN} 9.22928 0.09085 0.09909 ++ {0.0} {} 0.0 7.8898 0 {} 0 28 {9.HN} 8.66180 0.01027 0.03439 ++ {0.0} {} {10.HN} 8.51772 0.01657 0.05170 ++ {0.0} {} 0.0 3.6325 0 {} 0 29 {10.HN} 8.50605 0.04871 0.05436 ++ {0.0} {} {9.HN} 8.67055 0.05732 0.10627 ++ {0.0} {} 0.0 62.4853 0 {} 0 30 {14.HN} 8.02181 0.03375 0.03792 ++ {0.0} {} {12.HA} 4.40271 0.03964 0.04505 ++ {0.0} {} 0.0 10.2268 0 {} 0 31 {14.HN} 8.02728 0.01848 0.02640 ++ {0.0} {} {13.HB1} 4.29774 0.08214 0.05849 ++ {0.0} {} 0.0 6.7286 0 {} 0 32 {14.HN} 8.02794 0.01848 0.02640 ++ {0.0} {} {13.HB2} 4.21416 0.08214 0.11734 ++ {0.0} {} 0.0 6.7286 0 {} 0 33 {14.HN} 8.02011 0.03375 0.03792 ++ {0.0} {} {14.HA} 4.52070 0.03964 0.04505 ++ {0.0} {} 0.0 10.2268 0 {} 0 34 {3.HN} 8.50939 0.03319 0.07948 ++ {0.0} {} {3.HA} 4.40586 0.04082 0.07092 ++ {0.0} {} 0.0 18.2121 0 {} 0 35 {13.HN} 8.06085 0.02546 0.04282 ++ {0.0} {} {13.HA} 4.62094 0.03633 0.05071 ++ {0.0} {} 0.0 13.4236 0 {} 0 36 {14.HN} 8.02305 0.02546 0.04282 ++ {0.0} {} {13.HA} 4.61692 0.03633 0.05071 ++ {0.0} {} 0.0 13.4236 0 {} 0 37 {6.HN} 8.07626 0.01437 0.02315 ++ {0.0} {} {6.HA} 4.41004 0.05268 0.06421 ++ {0.0} {} 0.0 15.1264 0 {} 0 38 {8.HN} 8.05287 0.01437 0.02555 ++ {0.0} {} {8.HA} 4.41087 0.05339 0.05867 ++ {0.0} {} 0.0 15.4479 0 {} 0 39 {4.HN} 8.07429 0.02454 0.03505 ++ {0.0} {} {4.HA} 4.34614 0.04928 0.07041 ++ {0.0} {} 0.0 13.4733 0 {} 0 40 {13.HN} 8.05653 0.03902 0.05574 ++ {0.0} {} {13.HB2} 4.21822 0.04928 0.07041 ++ {0.0} {} 0.0 11.9340 0 {} 0 41 {13.HN} 8.05927 0.03902 0.05574 ++ {0.0} {} {13.HB1} 4.29263 0.04928 0.07041 ++ {0.0} {} 0.0 11.9340 0 {} 0 42 {13.HN} 8.05522 0.01437 0.01767 ++ {0.0} {} {11.HA} 3.97002 0.02615 0.07493 ++ {0.0} {} 0.0 5.5056 0 {} 0 43 {11.HN} 8.46459 0.02814 0.03399 ++ {0.0} {} {11.HA} 3.96780 0.06405 0.06903 ++ {0.0} {} 0.0 8.1225 0 {} 0 44 {8.HN} 8.04370 0.01027 0.01467 ++ {0.0} {} {10.HN} 8.52724 0.06003 0.08576 ++ {0.0} {} 0.0 8.1265 0 {} 0 45 {9.HN} 8.66484 0.03788 0.05162 ++ {0.0} {} {9.HA} 4.19462 0.05457 0.08674 ++ {0.0} {} 0.0 10.2252 0 {} 0 46 {9.HN} 8.66902 0.02995 0.05023 ++ {0.0} {} {7.HA1} 3.98484 0.07762 0.11535 ++ {0.0} {} 0.0 10.0036 0 {} 0 47 {9.HN} 8.66200 0.01027 0.02569 ++ {0.0} {} {8.HA} 4.40601 0.04649 0.07245 ++ {0.0} {} 0.0 4.4482 0 {} 0 48 {3.HE3} 7.66351 0.01848 0.02640 ++ {0.0} {} {3.HA} 4.39282 0.04414 0.09771 ++ {0.0} {} 0.0 19.1362 0 {} 0 49 {5.HN} 7.78841 0.01851 0.04604 ++ {0.0} {} {3.HA} 4.39475 0.04197 0.08864 ++ {0.0} {} 0.0 14.0018 0 {} 0 50 {5.HN} 7.77720 0.02796 0.03239 ++ {0.0} {} {5.HA} 4.14792 0.04832 0.08812 ++ {0.0} {} 0.0 11.3779 0 {} 0 51 {5.HN} 7.78978 0.01251 0.03286 ++ {0.0} {} {3.HB1} 3.58433 0.07937 0.11834 ++ {0.0} {} 0.0 18.9883 0 {} 0 52 {5.HN} 7.79093 0.01843 0.03534 ++ {0.0} {} {3.HB2} 3.45017 0.07205 0.13004 ++ {0.0} {} 0.0 20.9042 0 {} 0 53 {3.HN} 8.50177 0.01493 0.02171 ++ {0.0} {} {3.HB1} 3.58254 0.03028 0.08341 ++ {0.0} {} 0.0 4.1046 0 {} 0 54 {3.HN} 8.51075 0.01027 0.02567 ++ {0.0} {} {3.HB2} 3.45032 0.06530 0.09017 ++ {0.0} {} 0.0 4.6586 0 {} 0 55 {9.HN} 8.66694 0.03671 0.03159 ++ {0.0} {} {8.HN} 8.06367 0.06117 0.10219 ++ {0.0} {} 0.0 7.7254 0 {} 0 56 {8.HN} 8.04449 0.04320 0.04987 ++ {0.0} {} {9.HN} 8.67832 0.09085 0.14364 ++ {0.0} {} 0.0 7.8898 0 {} 0 57 {3.HN} 8.50758 0.03894 0.06355 ++ {0.0} {} {2.HN} 7.79336 0.04389 0.07193 ++ {0.0} {} 0.0 10.9384 0 {} 0 58 {14.HN} 8.02421 0.01027 0.03200 ++ {0.0} {} {HN1} 7.55852 0.03888 0.04741 ++ {0.0} {} 0.0 5.6135 -1 {} 0 59 {14.HN} 7.54875 0.02749 0.03227 ++ {0.0} {} {HN1} 8.02942 0.04514 0.06224 ++ {0.0} {} 0.0 7.5451 -1 {} 0 60 {14.HN} 8.01780 0.01928 0.02755 ++ {0.0} {} {HN2} 7.16411 0.03528 0.06389 ++ {0.0} {} 0.0 4.3700 -1 {} 0 61 {14.HN} 7.15774 0.02170 0.03016 ++ {0.0} {} {HN2} 8.03341 0.04893 0.10537 ++ {0.0} {} 0.0 6.8006 -1 {} 0 62 {3.HB1} 3.59342 0.01848 0.06554 ++ {0.0} {} {3.HA} 4.39471 0.04261 0.06758 ++ {0.0} {} 0.0 8.6440 0 {} 0 63 {3.HB2} 3.44209 0.01848 0.06435 ++ {0.0} {} {3.HA} 4.39331 0.04059 0.06732 ++ {0.0} {} 0.0 8.1041 0 {} 0 64 {13.HB1} 4.28048 0.01641 0.04329 ++ {0.0} {} {13.HA} 4.61561 0.03728 0.07902 ++ {0.0} {} 0.0 7.3837 0 {} 0 65 {13.HB2} 4.19577 0.00833 0.02899 ++ {0.0} {} {13.HA} 4.61324 0.04913 0.07399 ++ {0.0} {} 0.0 21.1642 0 {} 0 66 {2.HB2} 2.91048 0.01463 0.03307 ++ {0.0} {} {2.HA} 5.20145 0.02592 0.06942 ++ {0.0} {} 0.0 8.1129 0 {} 0 67 {2.HB1} 3.27576 0.01463 0.03450 ++ {0.0} {} {2.HA} 5.19480 0.02592 0.06309 ++ {0.0} {} 0.0 8.1129 0 {} 0 68 {3.HB1} 3.56823 0.02259 0.06521 ++ {0.0} {} {3.HB2} 3.44779 0.07781 0.11223 ++ {0.0} {} 0.0 13.7162 0 {} 0 69 {3.HB2} 3.43991 0.05446 0.06226 ++ {0.0} {} {3.HB1} 3.58413 0.05061 0.11296 ++ {0.0} {} 0.0 14.9866 0 {} 0 70 {7.HN} 9.20343 0.04063 0.04230 ++ {0.0} {} {6.HN} 8.08538 0.04773 0.08394 ++ {0.0} {} 0.0 7.6249 0 {} 0 71 {6.HN} 8.07516 0.02951 0.03886 ++ {0.0} {} {7.HN} 9.21904 0.06086 0.08094 ++ {0.0} {} 0.0 9.7329 0 {} 0 72 {2.HB1} 3.28296 0.03902 0.05574 ++ {0.0} {} {2.HB2} 2.91117 0.06054 0.08755 ++ {0.0} {} 0.0 11.9943 0 {} 0 73 {2.HB2} 2.92210 0.03080 0.05475 ++ {0.0} {} {2.HB1} 3.29749 0.04835 0.13239 ++ {0.0} {} 0.0 14.3820 0 {} 0 74 {13.HN} 8.05454 0.00777 0.02914 ++ {0.0} {} {10.HA} 3.89261 0.01620 0.07611 ++ {0.0} {} 0.0 4.5166 0 {} 0 75 {6.HN} 8.07609 0.01927 0.02753 ++ {0.0} {} {5.HA} 4.15594 0.03195 0.04564 ++ {0.0} {} 0.0 6.2977 0 {} 0 76 {1.HT1} 8.48741 0.00616 0.02343 ++ {0.0} {} {1.HA} 3.96767 0.02907 0.06147 ++ {0.0} {} 0.0 5.8215 0 {} 0 77 {3.HN} 8.51322 0.01027 0.02534 ++ {0.0} {} {1.HA} 3.97431 0.03568 0.05340 ++ {0.0} {} 0.0 8.3234 0 {} 0 78 {11.HN} 8.46603 0.01437 0.02054 ++ {0.0} {} {10.HA} 3.89858 0.03049 0.04356 ++ {0.0} {} 0.0 4.5148 0 {} 0 79 {7.HN} 9.20261 0.01027 0.03579 ++ {0.0} {} {4.HA} 4.33902 0.03248 0.03694 ++ {0.0} {} 0.0 4.3816 0 {} 0 80 {7.HN} 9.20673 0.00943 0.02112 ++ {0.0} {} {5.HA} 4.14945 0.03193 0.05537 ++ {0.0} {} 0.0 3.2204 0 {} 0 81 {10.HN} 8.50110 0.00362 0.02481 ++ {0.0} {} {9.HA} 4.18122 0.03572 0.08852 ++ {0.0} {} 0.0 3.3495 0 {} 0 82 {11.HN} 8.46467 0.01027 0.04249 ++ {0.0} {} {8.HA} 4.41517 0.06139 0.07592 ++ {0.0} {} 0.0 6.3415 0 {} 0 83 {11.HN} 8.47040 0.01027 0.03790 ++ {0.0} {} {9.HA} 4.20145 0.06139 0.05387 ++ {0.0} {} 0.0 6.3415 0 {} 0 84 {3.HE1} 10.15145 0.02442 0.04805 ++ {0.0} {} {2.HN} 7.80399 0.02823 0.06661 ++ {0.0} {} 0.0 38.3792 0 {} 0 85 {3.HE1} 10.15083 0.02341 0.03612 ++ {0.0} {} {3.HE3} 7.62803 0.03337 0.08141 ++ {0.0} {} 0.0 20.2609 0 {} 0 86 {3.HE1} 10.15474 0.00977 0.00809 ++ {0.0} {} {3.HB1} 3.58192 0.03290 0.05102 ++ {0.0} {} 0.0 2.9696 0 {} 0 87 {3.HE1} 10.15033 0.00913 0.00611 ++ {0.0} {} {3.HB2} 3.47130 0.04521 0.03430 ++ {0.0} {} 0.0 2.9146 0 {} 0 88 {3.HE1} 10.15078 0.01157 0.00384 ++ {0.0} {} {3.HA} 4.39792 0.04576 0.02984 ++ {0.0} {} 0.0 2.1604 0 {} 0 89 {5.HN} 7.78404 0.03681 0.04690 ++ {0.0} {} {6.HN} 8.09715 0.03377 0.06301 ++ {0.0} {} 0.0 14.1771 0 {} 0 90 {6.HN} 8.07643 0.03681 0.02583 ++ {0.0} {} {5.HN} 7.79608 0.03377 0.04776 ++ {0.0} {} 0.0 14.1771 0 {} 0 91 {10.HN} 8.53039 0.05239 0.01988 ++ {0.0} {} {8.HN} 8.07209 0.08020 0.08709 ++ {0.0} {} 0.0 9.7060 0 {} 0 92 {AMD1} 7.54960 0.02787 0.09350 ++ {0.0} {} {AMD2} 7.16954 0.03477 0.12259 ++ {0.0} {} 0.0 43.7583 -1 {} 0 93 {AMDT2} 7.15651 0.02228 0.07949 ++ {0.0} {} {AMDT1} 7.56209 0.04136 0.10470 ++ {0.0} {} 0.0 59.2684 -1 {} 0 94 {4.HB2} 1.95948 0.06911 0.13189 ++ {0.0} {} {4.HA} 4.36085 0.04097 0.08234 ++ {0.0} {} 0.0 24.9226 0 {} 0 95 {4.HB1} 2.04424 0.06366 0.09236 ++ {0.0} {} {4.HA} 4.35739 0.04285 0.10907 ++ {0.0} {} 0.0 17.9428 0 {} 0 96 {10.HN} 8.50787 0.03649 0.03477 ++ {0.0} {} {10.HB} 2.06803 0.06115 0.12564 ++ {0.0} {} 0.0 20.2345 0 {} 0 97 {11.HN} 8.46495 0.02050 0.05700 ++ {0.0} {} {11.HB} 2.20425 0.07070 0.09197 ++ {0.0} {} 0.0 13.9268 0 {} 0 98 {12.HN} 8.34295 0.03631 0.06244 ++ {0.0} {} {12.HB1} 1.78077 0.04508 0.07525 ++ {0.0} {} 0.0 17.6587 0 {} 0 99 {6.HN} 8.04578 0.04119 0.08050 ++ {0.0} {} {6.HB1} 1.95065 0.08937 0.12766 ++ {0.0} {} 0.0 20.8367 0 {} 0 100 {4.HN} 8.07586 0.04119 0.08050 ++ {0.0} {} {4.HB1} 1.96073 0.08937 0.12766 ++ {0.0} {} 0.0 20.8367 0 {} 0 101 {6.HN} 8.07439 0.03320 0.08514 ++ {0.0} {} {6.HB1} 2.04858 0.09036 0.12908 ++ {0.0} {} 0.0 19.6835 0 {} 0 102 {4.HN} 8.04601 0.01529 0.05557 ++ {0.0} {} {4.HB1} 2.04046 0.03394 0.09594 ++ {0.0} {} 0.0 12.4370 0 {} 0 103 {14.HN} 8.02194 0.01529 0.05557 ++ {0.0} {} {14.HB1} 2.07070 0.03394 0.09594 ++ {0.0} {} 0.0 12.4370 0 {} 0 104 {5.HN} 7.77691 0.03069 0.05261 ++ {0.0} {} {5.HB1} 2.05198 0.10359 0.18421 ++ {0.0} {} 0.0 24.9403 0 {} 0 105 {5.HN} 7.78118 0.01019 0.01592 ++ {0.0} {} {5.HG1} 1.56029 0.01642 0.06832 ++ {0.0} {} 0.0 4.1451 0 {} 0 106 {7.HN} 9.20630 0.04020 0.06682 ++ {0.0} {} {7.HA1} 3.98766 0.06408 0.14023 ++ {0.0} {} 0.0 20.9619 0 {} 0 107 {7.HN} 9.20630 0.04020 0.07320 ++ {0.0} {} {7.HA2} 3.96332 0.06408 0.14023 ++ {0.0} {} 0.0 20.9619 0 {} 0 108 {14.HB1} 2.15731 0.01752 0.06141 ++ {0.0} {} {14.HA} 4.51646 0.04787 0.07373 ++ {0.0} {} 0.0 6.1858 0 {} 0 109 {14.HB2} 2.06807 0.02937 0.05850 ++ {0.0} {} {14.HA} 4.51691 0.04550 0.10829 ++ {0.0} {} 0.0 9.4720 0 {} 0 110 {8.HB1} 2.32299 0.01129 0.11544 ++ {0.0} {} {8.HA} 4.39674 0.08320 0.13112 ++ {0.0} {} 0.0 15.0145 0 {} 0 111 {6.HB1} 2.05452 0.07003 0.10004 ++ {0.0} {} {6.HA} 4.40609 0.04713 0.09857 ++ {0.0} {} 0.0 17.9428 0 {} 0 112 {6.HB2} 1.95434 0.07503 0.14585 ++ {0.0} {} {6.HA} 4.40096 0.04507 0.10051 ++ {0.0} {} 0.0 24.9226 0 {} 0 113 {9.HB2} 2.17806 0.02033 0.08498 ++ {0.0} {} {9.HA} 4.19760 0.06993 0.15981 ++ {0.0} {} 0.0 17.9314 0 {} 0 114 {9.HD1} 1.94626 0.08005 0.10649 ++ {0.0} {} {9.HA} 4.16973 0.06274 0.12090 ++ {0.0} {} 0.0 15.9204 0 {} 0 115 {5.HB1} 2.06021 0.08196 0.12154 ++ {0.0} {} {5.HA} 4.15055 0.05651 0.10947 ++ {0.0} {} 0.0 16.5003 0 {} 0 116 {5.HB2} 2.04215 0.08196 0.11940 ++ {0.0} {} {5.HA} 4.15055 0.05651 0.10082 ++ {0.0} {} 0.0 16.5003 0 {} 0 117 {11.HB} 2.17786 0.03388 0.08735 ++ {0.0} {} {11.HA} 3.96771 0.03979 0.11570 ++ {0.0} {} 0.0 9.6135 0 {} 0 118 {11.HG12} 1.23255 0.03806 0.03337 ++ {0.0} {} {11.HA} 3.96631 0.06004 0.09241 ++ {0.0} {} 0.0 26.3539 0 {} 0 119 {11.HG12} 1.21938 0.03806 0.03875 ++ {0.0} {} {11.HA} 3.96631 0.06004 0.08763 ++ {0.0} {} 0.0 26.3539 0 {} 0 120 {10.HD11} 1.15596 0.03388 0.04840 ++ {0.0} {} {10.HA} 3.89238 0.03362 0.10280 ++ {0.0} {} 0.0 28.0901 0 {} 0 121 {14.HN} 8.02137 0.03446 0.07671 ++ {0.0} {} {14.HG} 1.79435 0.06182 0.14749 ++ {0.0} {} 0.0 18.1524 0 {} 0 122 {14.HN} 8.07485 0.02937 0.04195 ++ {0.0} {} {14.HD21} 1.11097 0.06599 0.09188 ++ {0.0} {} 0.0 10.6268 -1 {} 0 123 {14.HN} 8.07258 0.02937 0.04195 ++ {0.0} {} {14.HD11} 1.12821 0.06599 0.09188 ++ {0.0} {} 0.0 10.6268 -1 {} 0 124 {11.HN} 8.46324 0.01129 0.01959 ++ {0.0} {} {11.HG21} 1.21840 0.05421 0.11776 ++ {0.0} {} 0.0 8.2372 0 {} 0 125 {11.HN} 8.46445 0.01129 0.01613 ++ {0.0} {} {11.HD11} 1.19462 0.05409 0.03143 ++ {0.0} {} 0.0 4.0325 0 {} 0 126 {10.HN} 8.51219 0.01129 0.05260 ++ {0.0} {} {10.HG21} 1.14925 0.05409 0.12785 ++ {0.0} {} 0.0 4.0325 0 {} 0 127 {10.HN} 8.51351 0.01129 0.04123 ++ {0.0} {} {10.HD11} 1.15038 0.05409 0.15057 ++ {0.0} {} 0.0 4.0325 0 {} 0 128 {9.HN} 8.66324 0.03825 0.06091 ++ {0.0} {} {9.HB2} 2.18231 0.07666 0.12671 ++ {0.0} {} 0.0 19.0122 0 {} 0 129 {9.HN} 8.66414 0.04185 0.05297 ++ {0.0} {} {9.HD2} 1.94903 0.06601 0.10783 ++ {0.0} {} 0.0 13.9498 0 {} 0 130 {9.HN} 8.66430 0.01040 0.02109 ++ {0.0} {} {9.HG2} 1.73503 0.04375 0.07194 ++ {0.0} {} 0.0 4.6390 0 {} 0 131 {8.HN} 8.04722 0.04776 0.10461 ++ {0.0} {} {8.HB2} 2.33324 0.07966 0.16422 ++ {0.0} {} 0.0 16.6866 0 {} 0 132 {4.HN} 8.10383 0.01129 0.01613 ++ {0.0} {} {4.HD21} 1.12510 0.05409 0.03143 ++ {0.0} {} 0.0 4.0325 -1 {} 0 133 {1.HT1} 8.48500 0.03649 0.06051 ++ {0.0} {} {1.HB} 2.06803 0.06115 0.16709 ++ {0.0} {} 0.0 20.2345 0 {} 0 134 {1.HT1} 8.48866 0.01129 0.01613 ++ {0.0} {} {1.HD11} 1.19897 0.05409 0.03143 ++ {0.0} {} 0.0 4.0325 0 {} 0 135 {1.HT1} 8.48954 0.01129 0.01613 ++ {0.0} {} {1.HG21} 1.22413 0.05409 0.03143 ++ {0.0} {} 0.0 4.0325 0 {} 0 136 {} 10.15256 0.00840 0.01228 ++ {0.0} {} {} 7.25010 0.04324 0.04994 ++ {0.0} {} 0.0 4.3773 -1 {} 0 137 {2.HN} 7.78916 0.01556 0.04513 ++ {0.0} {} {3.HE1} 10.16894 0.03492 0.09243 ++ {0.0} {} 0.0 66.1550 0 {} 0 138 {3.HE3} 7.62763 0.01556 0.02259 ++ {0.0} {} {3.HE1} 10.16953 0.03480 0.08422 ++ {0.0} {} 0.0 20.7618 0 {} 0 139 {} 7.86992 0.03646 0.07312 ++ {0.0} {} {} 7.13217 0.04982 0.09692 ++ {0.0} {} 0.0 13.1108 -1 {} 0 140 {} 7.66261 0.02033 0.02904 ++ {0.0} {} {} 7.11526 0.04573 0.09730 ++ {0.0} {} 0.0 31.2999 -1 {} 0 141 {} 7.66087 0.02033 0.02904 ++ {0.0} {} {} 7.24726 0.06321 0.13006 ++ {0.0} {} 0.0 11.0645 -1 {} 0 142 {} 7.10587 0.04185 0.05951 ++ {0.0} {} {} 7.24809 0.06092 0.10532 ++ {0.0} {} 0.0 33.9379 -1 {} 0 143 {} 7.23940 0.03918 0.08595 ++ {0.0} {} {} 7.11572 0.04323 0.09976 ++ {0.0} {} 0.0 33.4141 -1 {} 0 144 {} 7.12053 0.02605 0.05390 ++ {0.0} {} {} 7.88236 0.06036 0.10189 ++ {0.0} {} 0.0 15.2180 -1 {} 0 145 {} 7.10722 0.04861 0.08787 ++ {0.0} {} {} 7.68192 0.04629 0.09542 ++ {0.0} {} 0.0 27.7092 -1 {} 0 146 {} 7.23857 0.04472 0.07289 ++ {0.0} {} {} 7.63127 0.03959 0.11244 ++ {0.0} {} 0.0 34.7365 -1 {} 0 147 {} 4.38139 0.01581 0.02259 ++ {0.0} {} {} 7.68495 0.03915 0.04555 ++ {0.0} {} 0.0 3.4598 0 {} 0 148 {5.HA} 4.14636 0.03088 0.04627 ++ {0.0} {} {5.HN} 7.79167 0.05347 0.07396 ++ {0.0} {} 0.0 7.4159 0 {} 0 149 {7.HA2} 3.97694 0.01027 0.03188 ++ {0.0} {} {8.HN} 8.06614 0.07354 0.09602 ++ {0.0} {} 0.0 5.5040 0 {} 0 150 {10.HA} 3.87536 0.01129 0.01613 ++ {0.0} {} {13.HN} 8.06630 0.03430 0.07324 ++ {0.0} {} 0.0 4.8360 0 {} 0 151 {3.HA} 4.39965 0.02033 0.02904 ++ {0.0} {} {3.HN} 8.51850 0.06789 0.07582 ++ {0.0} {} 0.0 5.8648 0 {} 0 152 {} 3.56870 0.01581 0.02548 ++ {0.0} {} {} 7.68283 0.02923 0.06043 ++ {0.0} {} 0.0 6.1072 -1 {} 0 153 {} 3.57000 0.01581 0.02259 ++ {0.0} {} {} 7.79804 0.04587 0.06772 ++ {0.0} {} 0.0 5.7273 -1 {} 0 154 {} 3.44524 0.01581 0.02259 ++ {0.0} {} {} 7.80442 0.04043 0.05956 ++ {0.0} {} 0.0 5.9150 -1 {} 0 155 {} 3.44695 0.01027 0.01467 ++ {0.0} {} {} 7.68645 0.03411 0.06070 ++ {0.0} {} 0.0 4.4772 -1 {} 0 156 {} 3.45833 0.01033 0.02459 ++ {0.0} {} {} 8.11298 0.06130 0.06998 ++ {0.0} {} 0.0 3.3699 -1 {} 0 157 {} 3.44457 0.01581 0.02259 ++ {0.0} {} {} 8.51685 0.06696 0.07517 ++ {0.0} {} 0.0 3.3774 -1 {} 0 158 {7.HA2} 3.97014 0.01129 0.01613 ++ {0.0} {} {9.HN} 8.68263 0.04905 0.06431 ++ {0.0} {} 0.0 4.2620 0 {} 0 159 {} 3.59081 0.01129 0.01613 ++ {0.0} {} {} 8.11075 0.08151 0.06557 ++ {0.0} {} 0.0 3.6116 -1 {} 0 160 {11.HA} 3.95216 0.05044 0.05573 ++ {0.0} {} {11.HN} 8.48848 0.09654 0.13132 ++ {0.0} {} 0.0 8.0334 0 {} 0 161 {10.HA} 3.89184 0.02937 0.04195 ++ {0.0} {} {10.HN} 8.52410 0.08128 0.12861 ++ {0.0} {} 0.0 8.7592 0 {} 0 162 {7.HA1} 3.98391 0.01129 0.02882 ++ {0.0} {} {9.HN} 8.68054 0.06291 0.07117 ++ {0.0} {} 0.0 6.9526 0 {} 0 163 {7.HA2} 3.97943 0.05029 0.09321 ++ {0.0} {} {7.HN} 9.21986 0.06251 0.08913 ++ {0.0} {} 0.0 14.6240 0 {} 0 164 {9.HA} 4.18493 0.01581 0.02259 ++ {0.0} {} {9.HN} 8.66882 0.04295 0.08094 ++ {0.0} {} 0.0 5.4668 0 {} 0 165 {5.HA} 4.13730 0.01581 0.02259 ++ {0.0} {} {9.HN} 8.69022 0.06810 0.08649 ++ {0.0} {} 0.0 4.3363 0 {} 0 166 {6.HA} 4.39873 0.02263 0.03415 ++ {0.0} {} {6.HN} 8.08123 0.09503 0.11002 ++ {0.0} {} 0.0 5.2615 0 {} 0 167 {} 4.33758 0.01129 0.03194 ++ {0.0} {} {} 8.08877 0.06681 0.08813 ++ {0.0} {} 0.0 4.4317 -1 {} 0 168 {} 4.28849 0.02033 0.03945 ++ {0.0} {} {} 8.06803 0.07426 0.09749 ++ {0.0} {} 0.0 5.1148 -1 {} 0 169 {} 4.21048 0.00850 0.02088 ++ {0.0} {} {} 8.09508 0.03884 0.05670 ++ {0.0} {} 0.0 13.9985 -1 {} 0 170 {5.HA} 4.14571 0.01581 0.03268 ++ {0.0} {} {4.HN} 8.09176 0.06255 0.07793 ++ {0.0} {} 0.0 4.6725 0 {} 0 171 {10.HB} 2.33783 0.05849 0.09319 ++ {0.0} {} {13.HN} 8.05601 0.05761 0.08621 ++ {0.0} {} 0.0 12.3498 0 {} 0 172 {8.HB2} 2.34641 0.01437 0.08345 ++ {0.0} {} {10.HN} 8.52114 0.07847 0.12961 ++ {0.0} {} 0.0 12.1444 0 {} 0 173 {11.HB} 2.19473 0.02033 0.11473 ++ {0.0} {} {10.HN} 8.51092 0.09069 0.15294 ++ {0.0} {} 0.0 10.9495 0 {} 0 174 {11.HB} 2.16884 0.01581 0.07778 ++ {0.0} {} {9.HN} 8.67683 0.05990 0.09424 ++ {0.0} {} 0.0 12.3408 0 {} 0 175 {} 2.03521 0.01581 0.04141 ++ {0.0} {} {} 9.21979 0.05059 0.09276 ++ {0.0} {} 0.0 6.3748 -1 {} 0 176 {} 1.95845 0.05999 0.08067 ++ {0.0} {} {} 9.21941 0.06899 0.09737 ++ {0.0} {} 0.0 11.3382 -1 {} 0 177 {8.HD2} 1.94603 0.05385 0.08965 ++ {0.0} {} {9.HN} 8.67898 0.06387 0.11200 ++ {0.0} {} 0.0 13.6869 0 {} 0 178 {4.HB2} 1.95969 0.07534 0.07219 ++ {0.0} {} {3.HN} 8.51779 0.08148 0.13638 ++ {0.0} {} 0.0 13.9072 0 {} 0 179 {1.HB} 2.05658 0.09210 0.13788 ++ {0.0} {} {1.HT1} 8.51945 0.06403 0.10078 ++ {0.0} {} 0.0 15.3179 0 {} 0 180 {11.HB} 2.17073 0.01129 0.09372 ++ {0.0} {} {13.HN} 8.04920 0.07913 0.12836 ++ {0.0} {} 0.0 11.6878 0 {} 0 181 {5.HB2} 2.04362 0.07454 0.08966 ++ {0.0} {} {6.HN} 8.09073 0.06501 0.16093 ++ {0.0} {} 0.0 15.3793 0 {} 0 182 {9.HD2} 1.95056 0.07411 0.09439 ++ {0.0} {} {8.HN} 8.08827 0.07020 0.15601 ++ {0.0} {} 0.0 18.9975 0 {} 0 183 {1.HB} 2.04303 0.05647 0.10070 ++ {0.0} {} {2.HN} 7.79111 0.05542 0.09023 ++ {0.0} {} 0.0 16.1026 0 {} 0 184 {4.HB2} 1.95087 0.01129 0.05828 ++ {0.0} {} {5.HN} 7.79092 0.05816 0.08331 ++ {0.0} {} 0.0 10.8686 0 {} 0 185 {12.HB1} 1.76858 0.01581 0.04036 ++ {0.0} {} {13.HN} 8.06814 0.08317 0.13595 ++ {0.0} {} 0.0 19.9225 0 {} 0 186 {} 1.78293 0.01467 0.02095 ++ {0.0} {} {} 8.06899 0.07203 0.10010 ++ {0.0} {} 0.0 18.1070 -1 {} 0 187 {12.HB1} 1.77503 0.01581 0.02259 ++ {0.0} {} {11.HN} 8.46805 0.05103 0.08971 ++ {0.0} {} 0.0 21.9871 0 {} 0 188 {} 1.78576 0.01537 0.02196 ++ {0.0} {} {} 8.36347 0.04385 0.06745 ++ {0.0} {} 0.0 18.6060 -1 {} 0 189 {12.HB1} 1.77214 0.01581 0.04113 ++ {0.0} {} {12.HN} 8.36174 0.05103 0.10033 ++ {0.0} {} 0.0 21.9871 0 {} 0 190 {} 1.15526 0.01581 0.04046 ++ {0.0} {} {} 8.52477 0.10196 0.11276 ++ {0.0} {} 0.0 24.6460 -1 {} 0 191 {} 1.14025 0.01581 0.02259 ++ {0.0} {} {} 8.52676 0.08927 0.12038 ++ {0.0} {} 0.0 33.8061 -1 {} 0 192 {} 1.13237 0.04912 0.04833 ++ {0.0} {} {} 8.05962 0.08818 0.08736 ++ {0.0} {} 0.0 21.2538 -1 {} 0 193 {6.HD11} 1.21936 0.01129 0.02440 ++ {0.0} {} {6.HA} 4.41016 0.03477 0.08231 ++ {0.0} {} 0.0 23.8887 0 {} 0 194 {6.HD21} 1.21349 0.02152 0.03202 ++ {0.0} {} {6.HA} 4.40958 0.05413 0.08347 ++ {0.0} {} 0.0 36.3669 0 {} 0 195 {14.HD21} 1.13591 0.01581 0.04740 ++ {0.0} {} {14.HA} 4.51566 0.04634 0.10011 ++ {0.0} {} 0.0 43.7912 0 {} 0 196 {4.HD21} 1.10467 0.01129 0.02245 ++ {0.0} {} {4.HA} 4.34250 0.05084 0.11635 ++ {0.0} {} 0.0 23.0084 0 {} 0 197 {4.HD11} 1.12306 0.02485 0.03550 ++ {0.0} {} {4.HA} 4.34225 0.07041 0.10267 ++ {0.0} {} 0.0 29.5559 0 {} 0 198 {14.HD11} 1.12107 0.01581 0.03400 ++ {0.0} {} {14.HA} 4.51561 0.04741 0.12271 ++ {0.0} {} 0.0 43.6886 0 {} 0 199 {12.HB1} 1.77610 0.01129 0.07700 ++ {0.0} {} {12.HA} 4.40567 0.05135 0.10575 ++ {0.0} {} 0.0 71.2666 0 {} 0 200 {4.HB2} 1.94624 0.06302 0.14246 ++ {0.0} {} {5.HE1} 3.21509 0.07543 0.12887 ++ {0.0} {} 0.0 30.2613 0 {} 0 201 {5.HD1} 1.76334 0.02033 0.08633 ++ {0.0} {} {5.HE1} 3.21416 0.06697 0.09334 ++ {0.0} {} 0.0 11.4280 0 {} 0 202 {8.HD2} 1.94825 0.03658 0.08915 ++ {0.0} {} {7.HA2} 3.96980 0.06652 0.11156 ++ {0.0} {} 0.0 12.1817 0 {} 0 203 {} 2.33788 0.01129 0.08159 ++ {0.0} {} {} 3.92433 0.03000 0.12474 ++ {0.0} {} 0.0 5.7019 -1 {} 0 204 {} 2.34916 0.01129 0.01613 ++ {0.0} {} {} 3.98597 0.02425 0.03922 ++ {0.0} {} 0.0 5.6094 -1 {} 0 205 {} 3.20573 0.03652 0.02655 ++ {0.0} {} {} 4.39532 0.07613 0.09320 ++ {0.0} {} 0.0 5.6408 -1 {} 0 206 {} 7.11913 0.02867 0.02927 ++ {0.0} {} {} 4.96655 0.02847 0.02923 ++ {0.0} {} 0.0 7.2600 -1 {} 0 207 {} 7.16145 0.00685 0.01463 ++ {0.0} {} {} 4.52770 0.05374 0.05228 ++ {0.0} {} 0.0 3.5028 -1 {} 0 208 {} 7.10593 0.01581 0.02259 ++ {0.0} {} {} 4.38934 0.05798 0.05699 ++ {0.0} {} 0.0 3.5390 -1 {} 0 209 {} 7.54714 0.00678 0.00968 ++ {0.0} {} {} 4.51054 0.04808 0.05122 ++ {0.0} {} 0.0 3.8710 -1 {} 0 210 {} 8.09181 0.04066 0.04998 ++ {0.0} {} {} 5.19044 0.04408 0.08489 ++ {0.0} {} 0.0 13.0380 -1 {} 0 211 {} 7.87250 0.01129 0.01613 ++ {0.0} {} {} 2.90912 0.05548 0.05114 ++ {0.0} {} 0.0 3.3056 -1 {} 0 212 {} 7.86892 0.01802 0.01317 ++ {0.0} {} {} 3.29267 0.05476 0.04017 ++ {0.0} {} 0.0 2.9213 -1 {} 0 213 {} 7.86822 0.01581 0.02259 ++ {0.0} {} {} 4.96635 0.02991 0.04397 ++ {0.0} {} 0.0 6.8256 -1 {} 0 214 {7.HN} 9.20420 0.03862 0.02970 ++ {0.0} {} {8.HD1} 2.04592 0.08946 0.12781 ++ {0.0} {} 0.0 7.2691 0 {} 0 215 {7.HN} 9.20491 0.03076 0.04123 ++ {0.0} {} {6.HB2} 1.96246 0.09036 0.12908 ++ {0.0} {} 0.0 9.3575 0 {} 0 216 {7.HN} 9.20065 0.01581 0.02259 ++ {0.0} {} {4.HD21} 1.12943 0.06850 0.08746 ++ {0.0} {} 0.0 5.7052 0 {} 0 217 {9.HN} 8.65899 0.01332 0.02781 ++ {0.0} {} {10.HD11} 1.12954 0.04553 0.06508 ++ {0.0} {} 0.0 3.3130 0 {} 0 218 {9.HN} 8.64872 0.01129 0.01613 ++ {0.0} {} {9.HG1} 1.72653 0.09503 0.11199 ++ {0.0} {} 0.0 4.5699 -1 {} 0 219 {10.HN} 8.51264 0.04868 0.08578 ++ {0.0} {} {10.HB} 2.34658 0.07610 0.10830 ++ {0.0} {} 0.0 16.3273 0 {} 0 220 {11.HN} 8.46500 0.01816 0.03178 ++ {0.0} {} {10.HB} 2.35037 0.07935 0.05923 ++ {0.0} {} 0.0 6.9608 0 {} 0 221 {14.HN} 8.02370 0.02937 0.03230 ++ {0.0} {} {14.HD11} 1.13531 0.04046 0.05575 ++ {0.0} {} 0.0 13.4030 0 {} 0 222 {3.HN} 8.50790 0.03747 0.04540 ++ {0.0} {} {6.HD11} 1.29255 0.04933 0.10231 ++ {0.0} {} 0.0 9.7378 0 {} 0 223 {9.HN} 8.66227 0.01818 0.02777 ++ {0.0} {} {8.HB2} 2.33060 0.08879 0.09580 ++ {0.0} {} 0.0 4.9173 0 {} 0 224 {9.HN} 8.66125 0.04185 0.02456 ++ {0.0} {} {8.HD1} 2.06243 0.06601 0.10783 ++ {0.0} {} 0.0 13.9498 0 {} 0 225 {} 7.78556 0.01220 0.01347 ++ {0.0} {} {} 1.36453 0.05421 0.07745 ++ {0.0} {} 0.0 6.5881 -1 {} 0 226 {} 7.78574 0.01149 0.01139 ++ {0.0} {} {} 1.29508 0.01738 0.03772 ++ {0.0} {} 0.0 5.5780 -1 {} 0 227 {} 7.77992 0.01899 0.02008 ++ {0.0} {} {} 1.75769 0.06987 0.07319 ++ {0.0} {} 0.0 6.0542 -1 {} 0 228 {3.HE3} 7.67988 0.01581 0.02259 ++ {0.0} {} {4.HD11} 1.12533 0.04918 0.07635 ++ {0.0} {} 0.0 12.3729 0 {} 0 229 {} 7.66341 0.01534 0.02191 ++ {0.0} {} {} 1.12588 0.05885 0.08389 ++ {0.0} {} 0.0 11.8910 -1 {} 0 230 {} 7.62710 0.00996 0.01089 ++ {0.0} {} {} 1.36978 0.04357 0.05191 ++ {0.0} {} 0.0 4.6556 -1 {} 0 231 {} 7.60768 0.01366 0.01481 ++ {0.0} {} {} 1.36586 0.04816 0.06630 ++ {0.0} {} 0.0 5.4367 -1 {} 0 232 {} 7.62794 0.01544 0.02030 ++ {0.0} {} {} 0.75674 0.04135 0.09582 ++ {0.0} {} 0.0 11.3217 -1 {} 0 233 {} 7.60991 0.01418 0.01855 ++ {0.0} {} {} 0.75887 0.03870 0.08261 ++ {0.0} {} 0.0 10.8939 -1 {} 0 234 {} 7.23754 0.01129 0.02509 ++ {0.0} {} {} 0.76473 0.03384 0.06597 ++ {0.0} {} 0.0 5.3185 -1 {} 0 235 {} 7.10668 0.01581 0.02259 ++ {0.0} {} {} 1.12738 0.05004 0.06586 ++ {0.0} {} 0.0 8.2014 -1 {} 0 236 {} 7.12048 0.02325 0.01168 ++ {0.0} {} {} 2.04623 0.08535 0.06449 ++ {0.0} {} 0.0 4.5834 -1 {} 0 237 {} 3.66727 0.03051 0.02720 ++ {0.0} {} {} 1.37904 0.05591 0.04594 ++ {0.0} {} 0.0 5.8579 -1 {} 0 238 {10.HA} 3.89113 0.01027 0.03433 ++ {0.0} {} {9.HB1} 2.18563 0.07708 0.09961 ++ {0.0} {} 0.0 9.1343 0 {} 0 239 {10.HA} 3.87619 0.01129 0.03188 ++ {0.0} {} {9.HB2} 2.16982 0.04078 0.08453 ++ {0.0} {} 0.0 9.7931 0 {} 0 240 {10.HA} 3.87244 0.01581 0.02259 ++ {0.0} {} {10.HB} 2.34608 0.06750 0.09930 ++ {0.0} {} 0.0 7.8642 0 {} 0 241 {10.HA} 3.89491 0.01424 0.03083 ++ {0.0} {} {8.HB2} 2.34921 0.07591 0.11249 ++ {0.0} {} 0.0 7.6458 0 {} 0 242 {11.HA} 3.98346 0.01129 0.02696 ++ {0.0} {} {10.HB} 2.34699 0.06946 0.07801 ++ {0.0} {} 0.0 6.3242 0 {} 0 243 {11.HA} 3.95423 0.01129 0.02181 ++ {0.0} {} {10.HB} 2.35208 0.09522 0.09744 ++ {0.0} {} 0.0 5.2429 0 {} 0 244 {11.HA} 3.95182 0.02033 0.02904 ++ {0.0} {} {11.HB} 2.19981 0.07643 0.09195 ++ {0.0} {} 0.0 9.5906 0 {} 0 245 {11.HA} 3.97028 0.02485 0.04926 ++ {0.0} {} {11.HB} 2.19803 0.07873 0.09668 ++ {0.0} {} 0.0 10.2150 0 {} 0 246 {7.HA2} 3.97127 0.03880 0.05498 ++ {0.0} {} {6.HB2} 1.95272 0.06507 0.08206 ++ {0.0} {} 0.0 10.0569 0 {} 0 247 {5.HA} 4.14075 0.04128 0.05762 ++ {0.0} {} {5.HB1} 2.04764 0.09285 0.12908 ++ {0.0} {} 0.0 15.7154 0 {} 0 248 {5.HA} 4.13725 0.01399 0.04598 ++ {0.0} {} {6.HB2} 1.95339 0.03054 0.09444 ++ {0.0} {} 0.0 11.7941 0 {} 0 249 {9.HA} 4.19768 0.01027 0.02889 ++ {0.0} {} {9.HD1} 1.95376 0.06466 0.08880 ++ {0.0} {} 0.0 8.9257 0 {} 0 250 {13.HB2} 4.19720 0.01479 0.04744 ++ {0.0} {} {14.HB1} 2.18641 0.08581 0.14046 ++ {0.0} {} 0.0 14.8586 0 {} 0 251 {9.HA} 4.14556 0.01581 0.03433 ++ {0.0} {} {9.HB1} 2.18019 0.08158 0.12339 ++ {0.0} {} 0.0 10.0271 0 {} 0 252 {5.HA} 4.14200 0.03129 0.03739 ++ {0.0} {} {9.HG1} 1.75859 0.07561 0.08611 ++ {0.0} {} 0.0 7.2234 0 {} 0 253 {4.HA} 4.33113 0.03407 0.04099 ++ {0.0} {} {4.HB2} 1.96265 0.07373 0.09149 ++ {0.0} {} 0.0 8.8732 0 {} 0 254 {4.HA} 4.33836 0.03407 0.03850 ++ {0.0} {} {4.HB1} 2.05479 0.07373 0.08750 ++ {0.0} {} 0.0 8.8732 0 {} 0 255 {6.HA} 4.40168 0.03592 0.03711 ++ {0.0} {} {6.HB1} 2.06455 0.05447 0.12331 ++ {0.0} {} 0.0 7.4796 0 {} 0 256 {6.HA} 4.40047 0.03806 0.04265 ++ {0.0} {} {6.HB2} 1.95475 0.02189 0.06367 ++ {0.0} {} 0.0 9.0177 0 {} 0 257 {8.HA} 4.38531 0.05388 0.05415 ++ {0.0} {} {8.HB2} 2.32795 0.06845 0.06875 ++ {0.0} {} 0.0 7.0926 0 {} 0 258 {12.HA} 4.43311 0.03161 0.04516 ++ {0.0} {} {12.HB1} 1.78217 0.05149 0.07104 ++ {0.0} {} 0.0 11.3868 0 {} 0 259 {3.HA} 4.39163 0.04157 0.05939 ++ {0.0} {} {5.HD1} 1.77792 0.04691 0.08259 ++ {0.0} {} 0.0 10.7224 0 {} 0 260 {} 4.40447 0.01129 0.01613 ++ {0.0} {} {} 1.28710 0.01885 0.03414 ++ {0.0} {} 0.0 6.0033 -1 {} 0 261 {6.HA} 4.40242 0.03107 0.03111 ++ {0.0} {} {6.HD21} 1.21422 0.04766 0.05632 ++ {0.0} {} 0.0 7.0755 0 {} 0 262 {4.HA} 4.33571 0.03497 0.02891 ++ {0.0} {} {4.HD21} 1.11621 0.04839 0.07059 ++ {0.0} {} 0.0 7.6168 0 {} 0 263 {} 4.16133 0.02033 0.02904 ++ {0.0} {} {} 2.05939 0.06261 0.02334 ++ {0.0} {} 0.0 4.3273 -1 {} 0 264 {8.HA} 4.37973 0.02033 0.02904 ++ {0.0} {} {8.HD1} 2.05939 0.06261 0.02334 ++ {0.0} {} 0.0 4.3273 0 {} 0 265 {} 3.95287 0.01129 0.01613 ++ {0.0} {} {} 1.58494 0.04751 0.03527 ++ {0.0} {} 0.0 5.6184 -1 {} 0 266 {} 3.88208 0.01027 0.01467 ++ {0.0} {} {} 1.31365 0.07828 0.09079 ++ {0.0} {} 0.0 9.2018 -1 {} 0 267 {10.HA} 3.86990 0.02485 0.03550 ++ {0.0} {} {10.HG21} 1.15614 0.06052 0.11895 ++ {0.0} {} 0.0 21.4602 0 {} 0 268 {11.HA} 3.96089 0.06680 0.09105 ++ {0.0} {} {10.HG21} 1.14093 0.08090 0.12176 ++ {0.0} {} 0.0 22.2285 0 {} 0 269 {10.HA} 3.89349 0.03388 0.04840 ++ {0.0} {} {10.HD11} 1.15402 0.06466 0.12617 ++ {0.0} {} 0.0 24.5184 0 {} 0 270 {11.HA} 3.95962 0.05230 0.08026 ++ {0.0} {} {11.HG21} 1.22409 0.05421 0.07745 ++ {0.0} {} 0.0 17.9470 0 {} 0 271 {9.HE2} 3.20557 0.05635 0.07587 ++ {0.0} {} {9.HG2} 1.74872 0.09214 0.17706 ++ {0.0} {} 0.0 14.1049 0 {} 0 272 {5.HE1} 3.21377 0.06493 0.12890 ++ {0.0} {} {4.HB2} 1.95720 0.05792 0.16866 ++ {0.0} {} 0.0 38.9324 0 {} 0 273 {10.HB} 2.34252 0.02937 0.10109 ++ {0.0} {} {10.HG21} 1.15027 0.06949 0.12662 ++ {0.0} {} 0.0 20.0921 0 {} 0 274 {9.HB2} 2.16497 0.07510 0.14681 ++ {0.0} {} {10.HD11} 1.12774 0.06233 0.10849 ++ {0.0} {} 0.0 52.0827 0 {} 0 275 {4.HB2} 1.94863 0.06947 0.12412 ++ {0.0} {} {4.HD11} 1.12379 0.06499 0.11412 ++ {0.0} {} 0.0 46.5416 0 {} 0 276 {} 1.94180 0.02485 0.03550 ++ {0.0} {} {} 1.29099 0.03195 0.06690 ++ {0.0} {} 0.0 17.1130 -1 {} 0 277 {6.HB2} 1.95360 0.07584 0.08018 ++ {0.0} {} {6.HD21} 1.21944 0.08214 0.11734 ++ {0.0} {} 0.0 19.3848 0 {} 0 278 {6.HB1} 2.05780 0.10356 0.09327 ++ {0.0} {} {6.HD21} 1.21916 0.04082 0.07899 ++ {0.0} {} 0.0 15.8458 0 {} 0 279 {5.HD1} 1.81820 0.02937 0.04195 ++ {0.0} {} {4.HD11} 1.13994 0.03832 0.10259 ++ {0.0} {} 0.0 21.3859 0 {} 0 280 {9.HD1} 1.94836 0.06424 0.12639 ++ {0.0} {} {9.HG1} 1.73474 0.11556 0.19722 ++ {0.0} {} 0.0 62.2234 0 {} 0 281 {9.HB2} 2.17118 0.05012 0.13817 ++ {0.0} {} {9.HD2} 1.95114 0.06762 0.14187 ++ {0.0} {} 0.0 31.2743 0 {} 0 282 {} 2.06655 0.07869 0.10098 ++ {0.0} {} {} 1.81274 0.09658 0.13776 ++ {0.0} {} 0.0 23.4479 -1 {} 0 283 {4.HB2} 1.94978 0.06573 0.09989 ++ {0.0} {} {5.HG1} 1.57420 0.07358 0.09833 ++ {0.0} {} 0.0 28.1358 0 {} 0 284 {9.HD2} 1.94348 0.05785 0.09672 ++ {0.0} {} {9.HB2} 2.17917 0.04533 0.15691 ++ {0.0} {} 0.0 36.2036 0 {} 0 285 {10.HD11} 1.13584 0.04175 0.08345 ++ {0.0} {} {9.HB2} 2.17174 0.06838 0.12682 ++ {0.0} {} 0.0 87.8619 0 {} 0 286 {4.HD11} 1.12277 0.05066 0.07526 ++ {0.0} {} {4.HB2} 1.95431 0.06632 0.09520 ++ {0.0} {} 0.0 59.3672 0 {} 0 287 {4.HD11} 1.13691 0.01581 0.02259 ++ {0.0} {} {5.HD1} 1.82398 0.08064 0.08684 ++ {0.0} {} 0.0 37.0059 0 {} 0 288 {6.HD21} 1.21732 0.01877 0.01557 ++ {0.0} {} {6.HB1} 2.05586 0.04885 0.09081 ++ {0.0} {} 0.0 28.2136 0 {} 0 289 {6.HD21} 1.21797 0.02908 0.02759 ++ {0.0} {} {6.HB2} 1.96279 0.04814 0.10313 ++ {0.0} {} 0.0 32.5488 0 {} 0 290 {} 1.29151 0.00830 0.01427 ++ {0.0} {} {} 2.06535 0.10119 0.08071 ++ {0.0} {} 0.0 26.2232 -1 {} 0 291 {11.HG21} 1.21885 0.03423 0.03168 ++ {0.0} {} {11.HB} 2.20892 0.07667 0.07240 ++ {0.0} {} 0.0 31.8767 0 {} 0 292 {10.HG21} 1.15478 0.02337 0.05701 ++ {0.0} {} {10.HB} 2.35320 0.07364 0.13400 ++ {0.0} {} 0.0 26.8694 0 {} 0 293 {10.HD11} 1.12008 0.01539 0.04899 ++ {0.0} {} {8.HB1} 2.34770 0.08007 0.14081 ++ {0.0} {} 0.0 29.3098 0 {} 0 294 {10.HN} 8.50775 0.03874 0.07201 ++ {0.0} {} {9.HD2} 1.96065 0.08214 0.13496 ++ {0.0} {} 0.0 15.1695 0 {} 0 295 {8.HN} 8.04209 0.01848 0.02659 ++ {0.0} {} {9.HB1} 2.17518 0.06638 0.13969 ++ {0.0} {} 0.0 14.8764 0 {} 0 296 {14.HN} 8.02173 0.02670 0.03814 ++ {0.0} {} {14.HB1} 2.16969 0.09752 0.11656 ++ {0.0} {} 0.0 14.7145 0 {} 0 297 {4.HN} 8.07258 0.02670 0.03858 ++ {0.0} {} {4.HD11} 1.12821 0.05999 0.10012 ++ {0.0} {} 0.0 10.6268 0 {} 0 298 {4.HN} 8.06316 0.03133 0.05309 ++ {0.0} {} {5.HD1} 1.78073 0.06080 0.14977 ++ {0.0} {} 0.0 18.1524 0 {} 0 299 {1.HG21} 1.13667 0.06246 0.06214 ++ {0.0} {} {1.HA} 3.97231 0.08733 0.08717 ++ {0.0} {} 0.0 33.5803 0 {} 0 300 {11.HB} 2.17034 0.01872 0.07084 ++ {0.0} {} {10.HA} 3.89713 0.02632 0.09078 ++ {0.0} {} 0.0 8.0547 0 {} 0 301 {10.HD11} 1.13335 0.01027 0.04341 ++ {0.0} {} {10.HA} 3.90073 0.02929 0.09441 ++ {0.0} {} 0.0 22.3247 0 {} 0 302 {14.HD21} 1.13374 0.03895 0.04577 ++ {0.0} {} {14.HB2} 2.06635 0.08214 0.11734 ++ {0.0} {} 0.0 46.3926 0 {} 0 303 {8.HA} 4.38244 0.03460 0.03508 ++ {0.0} {} {9.HD2} 1.96307 0.04377 0.04467 ++ {0.0} {} 0.0 9.0177 0 {} 0 304 {14.HB2} 2.05929 0.06827 0.10918 ++ {0.0} {} {14.HD21} 1.13605 0.04260 0.10828 ++ {0.0} {} 0.0 52.0827 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 . . 5498.534 Hz . . . 2348.64 . . 30650 1 2 . . C 13 C . . 18236.240 Hz . . . 9379.65 . . 30650 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 30650 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY' _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 1Hx 1Hy tocsy602.nv 6009.61523437 6009.61523437 500.131988525 500.131988525 1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0 0 {13.HB1} 4.28567 0.01636 0.01109 ++ {0.0} {} {13.HA} 4.61505 0.03436 0.02843 ++ {0.0} {} 0.0 16.9545 0 {} 0 1 {13.HB2} 4.21210 0.00585 0.01090 ++ {0.0} {} {13.HA} 4.61834 0.05792 0.04886 ++ {0.0} {} 0.0 17.3681 0 {} 0 2 {3.HN} 8.49940 0.06551 0.07064 ++ {0.0} {} {3.HA} 4.40648 0.05262 0.08765 ++ {0.0} {} 0.0 17.6180 0 {} 0 3 {4.HN} 8.06210 0.03032 0.04991 ++ {0.0} {} {4.HA} 4.34134 0.03496 0.07798 ++ {0.0} {} 0.0 13.6271 0 {} 0 4 {3.HE} 7.66394 0.03652 0.05325 ++ {0.0} {} {3.HZ} 7.11151 0.03249 0.05023 ++ {0.0} {} 0.0 14.3490 0 {} 0 5 {3.HZ} 7.10303 0.02822 0.04513 ++ {0.0} {} {3.HE} 7.62684 0.03640 0.06757 ++ {0.0} {} 0.0 18.7547 0 {} 0 6 {8.HN} 8.04191 0.03403 0.05516 ++ {0.0} {} {8.HA} 4.39586 0.05629 0.04864 ++ {0.0} {} 0.0 10.2292 0 {} 0 7 {7.HN} 9.19377 0.03560 0.06584 ++ {0.0} {} {7.HA1} 3.99879 0.06455 0.10252 ++ {0.0} {} 0.0 7.2144 0 {} 0 8 {3.HE1} 10.13296 0.01639 0.05107 ++ {0.0} {} {} 7.79048 0.06383 0.11497 ++ {0.0} {} 0.0 6.7181 0 {} 0 9 {2.HN} 7.78668 0.02548 0.06400 ++ {0.0} {} {2.HA} 5.20131 0.03128 0.04152 ++ {0.0} {} 0.0 16.4231 0 {} 0 10 {2.HD22} 7.23670 0.03672 0.04841 ++ {0.0} {} {2.HD21} 7.11227 0.02954 0.04567 ++ {0.0} {} 0.0 14.3490 0 {} 0 11 {2.HD21} 7.10526 0.02973 0.04463 ++ {0.0} {} {2.HD22} 7.24649 0.03309 0.06143 ++ {0.0} {} 0.0 18.7547 0 {} 0 12 {11.HN} 8.44067 0.03560 0.03288 ++ {0.0} {} {11.HA} 3.96684 0.06455 0.09145 ++ {0.0} {} 0.0 7.2144 0 {} 0 13 {12.HN} 8.32576 0.03535 0.04419 ++ {0.0} {} {12.HA} 4.42851 0.03693 0.05508 ++ {0.0} {} 0.0 6.4970 0 {} 0 14 {7.HN} 9.18622 0.00616 0.05983 ++ {0.0} {} {7.HA1} 3.95324 0.03002 0.08907 ++ {0.0} {} 0.0 2.5628 0 {} 0 15 {2.HB2} 2.91064 0.01027 0.07271 ++ {0.0} {} {2.HA} 5.18629 0.05442 0.05648 ++ {0.0} {} 0.0 5.4463 0 {} 0 16 {2.HB1} 3.28400 0.02670 0.10158 ++ {0.0} {} {2.HA} 5.18544 0.04001 0.07407 ++ {0.0} {} 0.0 7.4074 0 {} 0 17 {10.HG21} 1.16621 0.03628 0.01873 ++ {0.0} {} {10.HA} 3.89140 0.03780 0.06491 ++ {0.0} {} 0.0 32.5301 0 {} 0 18 {10.HD11} 1.15334 0.03628 0.01691 ++ {0.0} {} {10.HA} 3.89306 0.03780 0.05950 ++ {0.0} {} 0.0 32.5301 0 {} 0 19 {11.HG12} 1.22969 0.02471 0.02722 ++ {0.0} {} {11.HA} 3.96188 0.05473 0.07844 ++ {0.0} {} 0.0 42.6334 0 {} 0 20 {11.HG12} 1.21804 0.02471 0.02102 ++ {0.0} {} {11.HA} 3.96701 0.05473 0.08328 ++ {0.0} {} 0.0 42.6334 0 {} 0 21 {13.HN} 8.05515 0.03463 0.07794 ++ {0.0} {} {13.HA} 4.61065 0.02633 0.09254 ++ {0.0} {} 0.0 28.9107 0 {} 0 22 {10.HN} 8.49418 0.03115 0.06788 ++ {0.0} {} {10.HA} 3.89033 0.05328 0.09192 ++ {0.0} {} 0.0 10.2292 0 {} 0 23 {14.HN} 8.00273 0.03912 0.10383 ++ {0.0} {} {14.HA} 4.51345 0.03365 0.10500 ++ {0.0} {} 0.0 21.8744 0 {} 0 24 {6.HN} 8.04245 0.02548 0.03311 ++ {0.0} {} {6.HA} 4.40838 0.03128 0.05318 ++ {0.0} {} 0.0 16.4231 0 {} 0 25 {5.HN} 7.76938 0.03913 0.06144 ++ {0.0} {} {5.HA} 4.14652 0.05612 0.10532 ++ {0.0} {} 0.0 8.8920 0 {} 0 26 {13.HN} 8.05218 0.02707 0.05261 ++ {0.0} {} {13.HB2} 4.22147 0.04928 0.07525 ++ {0.0} {} 0.0 6.2028 0 {} 0 27 {9.HN} 8.65597 0.04378 0.05952 ++ {0.0} {} {9.HA} 4.19918 0.07081 0.09333 ++ {0.0} {} 0.0 16.0541 0 {} 0 28 {13.HN} 8.05531 0.03448 0.04486 ++ {0.0} {} {13.HB1} 4.30009 0.10310 0.08098 ++ {0.0} {} 0.0 14.1019 0 {} 0 29 {11.HN} 8.44295 0.02220 0.02225 ++ {0.0} {} {11.HB} 2.20582 0.04510 0.05153 ++ {0.0} {} 0.0 3.2875 0 {} 0 30 {11.HB} 2.20001 0.04305 0.04627 ++ {0.0} {} {11.HA} 3.96383 0.06146 0.06879 ++ {0.0} {} 0.0 11.8192 0 {} 0 31 {12.HN} 8.32241 0.02716 0.02991 ++ {0.0} {} {12.HB1} 1.78054 0.03767 0.08496 ++ {0.0} {} 0.0 7.7347 0 {} 0 32 {14.HN} 8.00136 0.01832 0.06149 ++ {0.0} {} {14.HG} 1.82563 0.04117 0.07304 ++ {0.0} {} 0.0 5.2564 0 {} 0 33 {14.HN} 8.00637 0.04141 0.03148 ++ {0.0} {} {14.HB2} 2.06362 0.11360 0.13347 ++ {0.0} {} 0.0 5.8439 0 {} 0 34 {5.HN} 7.76788 0.00721 0.02123 ++ {0.0} {} {5.HB1} 2.04139 0.02836 0.06845 ++ {0.0} {} 0.0 3.8549 0 {} 0 35 {8.HN} 8.04406 0.00725 0.02805 ++ {0.0} {} {8.HB1} 2.34084 0.02702 0.06467 ++ {0.0} {} 0.0 3.7317 0 {} 0 36 {1.HT1} 8.50017 0.00351 0.02787 ++ {0.0} {} {1.HB} 2.05694 0.03575 0.05721 ++ {0.0} {} 0.0 3.2631 -1 {} 0 37 {10.HN} 8.49540 0.00650 0.03288 ++ {0.0} {} {10.HB} 2.35376 0.02503 0.08462 ++ {0.0} {} 0.0 3.7571 0 {} 0 38 {} 8.46003 0.00769 0.01215 ++ {0.0} {} {} 2.20373 0.03715 0.03314 ++ {0.0} {} 0.0 2.6355 -1 {} 0 39 {1.HT1} 8.49988 0.01166 0.01876 ++ {0.0} {} {1.HB} 2.06095 0.08523 0.06665 ++ {0.0} {} 0.0 2.4136 0 {} 0 40 {4.HN} 8.06385 0.01063 0.00880 ++ {0.0} {} {4.HB1} 1.98867 0.07015 0.11859 ++ {0.0} {} 0.0 2.8486 0 {} 0 41 {6.HN} 8.05565 0.01063 0.01571 ++ {0.0} {} {6.HB1} 2.02992 0.07015 0.09545 ++ {0.0} {} 0.0 2.8486 0 {} 0 42 {6.HN} 8.05664 0.01153 0.00923 ++ {0.0} {} {6.HB2} 1.96597 0.06913 0.06239 ++ {0.0} {} 0.0 2.7924 0 {} 0 43 {} 8.03361 0.00874 0.01091 ++ {0.0} {} {} 2.33964 0.06870 0.10036 ++ {0.0} {} 0.0 3.2862 -1 {} 0 44 {} 7.95809 0.00214 0.00306 ++ {0.0} {} {} 2.05220 0.04620 0.02405 ++ {0.0} {} 0.0 2.2546 -1 {} 0 45 {} 7.94385 0.00236 0.00337 ++ {0.0} {} {} 2.06141 0.01723 0.02461 ++ {0.0} {} 0.0 2.1520 -1 {} 0 46 {} 7.96226 0.01437 0.02466 ++ {0.0} {} {} 7.49598 0.05608 0.11836 ++ {0.0} {} 0.0 14.6431 0 {} 0 47 {} 7.94384 0.01848 0.03143 ++ {0.0} {} {} 7.48713 0.04530 0.12533 ++ {0.0} {} 0.0 16.8170 0 {} 0 48 {5.HN} 7.77092 0.01164 0.00999 ++ {0.0} {} {5.HG1} 1.55139 0.03579 0.04910 ++ {0.0} {} 0.0 2.6950 0 {} 0 49 {5.HN} 7.77264 0.00957 0.01322 ++ {0.0} {} {5.HD1} 1.80842 0.06890 0.05462 ++ {0.0} {} 0.0 2.3244 0 {} 0 50 {10.HA} 3.86499 0.02259 0.02507 ++ {0.0} {} {10.HN} 8.51556 0.07441 0.09139 ++ {0.0} {} 0.0 5.2545 0 {} 0 51 {} 3.94992 0.01848 0.02640 ++ {0.0} {} {} 8.46646 0.05017 0.07191 ++ {0.0} {} 0.0 5.3162 0 {} 0 52 {} 3.97120 0.02909 0.05145 ++ {0.0} {} {} 9.20453 0.05497 0.08770 ++ {0.0} {} 0.0 6.2821 0 {} 0 53 {} 4.13458 0.02098 0.04840 ++ {0.0} {} {} 7.78366 0.04455 0.08720 ++ {0.0} {} 0.0 10.2143 0 {} 0 54 {} 3.88665 0.01027 0.01741 ++ {0.0} {} {} 8.51535 0.06529 0.08284 ++ {0.0} {} 0.0 5.8461 0 {} 0 55 {} 3.97577 0.01437 0.02472 ++ {0.0} {} {} 8.47041 0.04450 0.05483 ++ {0.0} {} 0.0 4.3871 0 {} 0 56 {} 3.94930 0.03080 0.04016 ++ {0.0} {} {} 2.20548 0.06197 0.09052 ++ {0.0} {} 0.0 10.4167 0 {} 0 57 {} 3.97845 0.01437 0.03898 ++ {0.0} {} {} 2.20718 0.06128 0.08322 ++ {0.0} {} 0.0 8.0698 0 {} 0 58 {} 3.95999 0.04123 0.09453 ++ {0.0} {} {} 1.22280 0.06299 0.09678 ++ {0.0} {} 0.0 37.4709 0 {} 0 59 {} 3.95475 0.04238 0.05067 ++ {0.0} {} {} 1.11537 0.04928 0.08806 ++ {0.0} {} 0.0 7.1177 0 {} 0 60 {} 3.88227 0.05491 0.07652 ++ {0.0} {} {} 1.15749 0.07854 0.13475 ++ {0.0} {} 0.0 27.1561 0 {} 0 61 {} 3.88073 0.01027 0.01839 ++ {0.0} {} {} 1.41151 0.06157 0.06926 ++ {0.0} {} 0.0 6.0583 0 {} 0 62 {} 4.33936 0.01344 0.01635 ++ {0.0} {} {} 1.54716 0.05345 0.07140 ++ {0.0} {} 0.0 7.1656 0 {} 0 63 {} 4.42643 0.01437 0.01784 ++ {0.0} {} {} 1.78484 0.03721 0.07863 ++ {0.0} {} 0.0 20.4827 0 {} 0 64 {} 4.40571 0.02259 0.02544 ++ {0.0} {} {} 1.77612 0.03394 0.07575 ++ {0.0} {} 0.0 21.3543 0 {} 0 65 {} 3.86145 0.01848 0.01996 ++ {0.0} {} {} 2.34998 0.07153 0.09131 ++ {0.0} {} 0.0 7.5828 0 {} 0 66 {} 4.38844 0.02132 0.01242 ++ {0.0} {} {} 2.34013 0.04413 0.04455 ++ {0.0} {} 0.0 3.3672 0 {} 0 67 {} 4.39067 0.04775 0.01088 ++ {0.0} {} {} 1.95197 0.06377 0.08448 ++ {0.0} {} 0.0 4.6068 0 {} 0 68 {} 4.14053 0.01848 0.01228 ++ {0.0} {} {} 1.73912 0.08811 0.07203 ++ {0.0} {} 0.0 3.9168 0 {} 0 69 {} 4.13985 0.00383 0.00698 ++ {0.0} {} {} 0.57270 0.03913 0.05591 ++ {0.0} {} 0.0 2.4838 0 {} 0 70 {} 2.19935 0.01848 0.02347 ++ {0.0} {} {} 1.22193 0.04140 0.05200 ++ {0.0} {} 0.0 15.9132 0 {} 0 71 {} 2.19798 0.01848 0.01925 ++ {0.0} {} {} 8.46684 0.03484 0.06767 ++ {0.0} {} 0.0 4.1897 0 {} 0 72 {} 4.38633 0.01848 0.02227 ++ {0.0} {} {} 3.44834 0.04613 0.05159 ++ {0.0} {} 0.0 3.6641 0 {} 0 73 {} 3.43811 0.06592 0.10751 ++ {0.0} {} {} 4.38588 0.05171 0.08691 ++ {0.0} {} 0.0 10.7727 0 {} 0 74 {8.HB1} 2.32306 0.01027 0.12207 ++ {0.0} {} {8.HA} 4.39307 0.04328 0.09085 ++ {0.0} {} 0.0 12.3537 0 {} 0 75 {10.HB} 2.34547 0.03080 0.06108 ++ {0.0} {} {10.HA} 3.88718 0.03868 0.06119 ++ {0.0} {} 0.0 5.9837 0 {} 0 76 {} 4.19663 0.02348 0.06672 ++ {0.0} {} {} 2.17258 0.06752 0.11301 ++ {0.0} {} 0.0 7.9631 0 {} 0 77 {9.HB1} 2.16262 0.05316 0.06044 ++ {0.0} {} {9.HA} 4.19893 0.06183 0.06818 ++ {0.0} {} 0.0 12.7016 0 {} 0 78 {1.HN} 8.49460 0.03560 0.04987 ++ {0.0} {} {1.HA} 3.96942 0.06455 0.08560 ++ {0.0} {} 0.0 7.2144 0 {} 0 79 {9.HD1} 1.93994 0.05231 0.09508 ++ {0.0} {} {9.HA} 4.19399 0.05796 0.08882 ++ {0.0} {} 0.0 15.6949 0 {} 0 80 {9.HB2} 2.15618 0.05316 0.05005 ++ {0.0} {} {9.HA} 4.20022 0.06183 0.06790 ++ {0.0} {} 0.0 12.7016 0 {} 0 81 {6.HB2} 1.95692 0.01437 0.06398 ++ {0.0} {} {6.HA} 4.40858 0.03574 0.09942 ++ {0.0} {} 0.0 16.7691 0 {} 0 82 {6.HB1} 2.04937 0.01437 0.08530 ++ {0.0} {} {6.HA} 4.40414 0.03574 0.10044 ++ {0.0} {} 0.0 16.7691 0 {} 0 83 {12.HB1} 1.77321 0.01027 0.04758 ++ {0.0} {} {12.HA} 4.42001 0.03319 0.08366 ++ {0.0} {} 0.0 130.0802 0 {} 0 84 {4.HB1} 2.03150 0.03080 0.04400 ++ {0.0} {} {4.HA} 4.34636 0.04928 0.07041 ++ {0.0} {} 0.0 10.4207 0 {} 0 85 {4.HB2} 1.95901 0.04838 0.11441 ++ {0.0} {} {4.HA} 4.34457 0.04981 0.08647 ++ {0.0} {} 0.0 19.3813 0 {} 0 86 {5.HB1} 2.04610 0.03491 0.04987 ++ {0.0} {} {5.HA} 4.14331 0.03651 0.04516 ++ {0.0} {} 0.0 9.3100 0 {} 0 87 {5.HB2} 2.01552 0.03491 0.04987 ++ {0.0} {} {5.HA} 4.14482 0.03651 0.04516 ++ {0.0} {} 0.0 9.3100 0 {} 0 88 {14.HB1} 2.14906 0.02951 0.04215 ++ {0.0} {} {14.HA} 4.50801 0.02175 0.03107 ++ {0.0} {} 0.0 8.1818 0 {} 0 89 {14.HB2} 2.05977 0.01027 0.01467 ++ {0.0} {} {14.HA} 4.51220 0.01183 0.01690 ++ {0.0} {} 0.0 6.7170 0 {} 0 90 {9.HN} 8.66630 0.00853 0.00932 ++ {0.0} {} {9.HB2} 2.16299 0.03930 0.04586 ++ {0.0} {} 0.0 2.5628 0 {} 0 91 {1.HG21} 1.10963 0.00998 0.01426 ++ {0.0} {} {1.HA} 3.93321 0.07061 0.06029 ++ {0.0} {} 0.0 12.8738 0 {} 0 92 {1.HD11} 1.09750 0.01027 0.01467 ++ {0.0} {} {1.HA} 3.93414 0.06475 0.05569 ++ {0.0} {} 0.0 13.2523 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 . . 6009.615 Hz . . . 2323.97 . . 30650 2 2 . . H 1 H . . 6001.588 Hz . . . 2323.97 . . 30650 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 30650 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-1H NOESY' _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 1H 13C hsqc202.nv 5498.53417969 18248.1757812 500.131988525 125.766998291 1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 13C.L 13C.P 13C.W 13C.B 13C.E 13C.J 13C.U vol int stat comment flag0 flag8 flag9 0 {10.HA} 3.87295 0.04586 0.01864 ++ {0.0} {} {10.CA} 62.79604 1.19546 0.52508 ++ {0.0} {} 0.0 3.7744 0 {} 0 0 0 1 {11.HA} 3.95817 0.04258 0.03321 ++ {0.0} {} {11.CA} 61.98712 0.80891 0.51952 ++ {0.0} {} 0.0 2.7769 0 {} 0 0 0 2 {7.HA2} 3.98621 0.02203 0.01500 ++ {0.0} {} {7.CA} 45.53658 0.81167 0.55266 ++ {0.0} {} 0.0 1.8292 0 {} 0 0 0 3 {7.HA3} 3.93202 0.02258 0.02109 ++ {0.0} {} {7.CA} 45.43460 0.85032 0.79429 ++ {0.0} {} 0.0 2.2638 0 {} 0 0 0 4 {5.HA} 4.15290 0.02676 0.05720 ++ {0.0} {} {5.CA} 61.06898 1.70059 1.67040 ++ {0.0} {} 0.0 3.7066 0 {} 0 0 0 5 {9.HA} 4.19527 0.02676 0.05720 ++ {0.0} {} {9.CA} 57.60862 1.70059 1.67040 ++ {0.0} {} 0.0 3.7066 0 {} 0 0 0 6 {4.HA} 4.33177 0.01922 0.03175 ++ {0.0} {} {4.CA} 55.83434 0.82651 0.55591 ++ {0.0} {} 0.0 2.8404 0 {} 0 0 0 7 {3.HA} 4.40452 0.01377 0.03389 ++ {0.0} {} {3.CA} 55.88466 1.13299 1.25961 ++ {0.0} {} 0.0 4.3440 0 {} 0 0 0 8 {12.HA} 4.41065 0.04497 0.03388 ++ {0.0} {} {12.CA} 51.95660 0.85046 0.66267 ++ {0.0} {} 0.0 3.0883 0 {} 0 0 0 9 {13.HA} 4.60190 0.03512 0.02941 ++ {0.0} {} {13.CA} 58.24760 0.93435 0.75663 ++ {0.0} {} 0.0 3.1677 0 {} 0 0 0 10 {1.HA} 3.97077 0.04132 0.03746 ++ {0.0} {} {1.CA} 62.00277 0.77895 0.67284 ++ {0.0} {} 0.0 3.3182 0 {} 0 0 0 11 {8.HA} 4.37358 0.01377 0.03389 ++ {0.0} {} {8.CA} 55.91813 1.13299 1.25961 ++ {0.0} {} 0.0 4.3440 0 {} 0 0 0 12 {13.HB2} 4.27353 0.03452 0.03455 ++ {0.0} {} {13.CB} 60.98888 1.19546 1.19678 ++ {0.0} {} 0.0 3.7744 0 {} 0 0 0 13 {13.HB3} 4.21055 0.05512 0.01746 ++ {0.0} {} {13.CB} 61.19461 0.68367 0.43216 ++ {0.0} {} 0.0 2.1953 0 {} 0 0 0 14 {14.HA} 4.52168 0.01671 0.04648 ++ {0.0} {} {14.CA} 53.05961 1.02403 1.22946 ++ {0.0} {} 0.0 3.5944 0 {} 0 0 0 15 {6.HA} 4.15634 0.02676 0.05720 ++ {0.0} {} {6.CA} 57.22952 1.70059 1.67040 ++ {0.0} {} 0.0 3.7066 0 {} 0 0 0 16 {1.HB} 2.13021 0.03719 0.04606 ++ {0.0} {} {1.CB} 34.00153 0.99808 1.51348 ++ {0.0} {} 0.0 4.5085 0 {} 0 0 0 17 {10.HB} 1.95119 0.03719 0.04606 ++ {0.0} {} {10.CB} 41.91488 0.99808 1.51348 ++ {0.0} {} 0.0 4.5085 0 {} 0 0 0 18 {10.HD11} 1.13185 0.04542 0.05066 ++ {0.0} {} {10.CD1} 10.77609 1.10089 1.21778 ++ {0.0} {} 0.0 8.2385 0 {} 0 0 0 19 {10.HG21} 1.16959 0.03986 0.04333 ++ {0.0} {} {10.CG2} 14.93909 0.73475 0.80078 ++ {0.0} {} 0.0 8.2385 0 {} 0 0 0 20 {11.HG21} 1.22678 0.03580 0.05262 ++ {0.0} {} {11.CG2} 15.07762 0.87952 1.38611 ++ {0.0} {} 0.0 10.8708 -1 {} 0 0 0 21 {} 1.21800 0.03538 0.10629 ++ {0.0} {} {} 21.84949 1.00397 1.86643 ++ {0.0} {} 0.0 18.7142 -1 {} 0 0 0 22 {11.HD11} 1.22678 0.03580 0.05262 ++ {0.0} {} {11.CD1} 15.07762 0.87952 1.38611 ++ {0.0} {} 0.0 10.8708 0 {} 0 0 0 23 {11.HG21} 1.21800 0.03538 0.10629 ++ {0.0} {} {11.CG2} 21.84949 1.00397 1.86643 ++ {0.0} {} 0.0 18.7142 0 {} 0 0 0 24 {6.HG} 1.53841 0.02113 0.04638 ++ {0.0} {} {6.CG} 24.72552 0.88618 1.96674 ++ {0.0} {} 0.0 54.5426 0 {} 0 0 0 25 {4.HB2} 1.96307 0.07536 0.07744 ++ {0.0} {} {4.CB} 38.77776 0.84221 0.87118 ++ {0.0} {} 0.0 3.9046 0 {} 0 0 0 26 {4.HB3} 2.03479 0.03719 0.04158 ++ {0.0} {} {4.CB} 38.93436 0.99808 1.18631 ++ {0.0} {} 0.0 4.5085 0 {} 0 0 0 27 {} 1.90431 0.03719 0.04158 ++ {0.0} {} {} 34.38366 0.99808 1.18631 ++ {0.0} {} 0.0 4.5085 -1 {} 0 0 0 28 {} 1.81809 0.07536 0.07744 ++ {0.0} {} {} 36.79769 0.84221 0.87118 ++ {0.0} {} 0.0 3.9046 -1 {} 0 0 0 29 {} 1.02921 0.03540 0.07246 ++ {0.0} {} {} 20.08862 0.95233 1.36047 ++ {0.0} {} 0.0 17.4120 -1 {} 0 0 0 30 {14.HD11} 1.14619 0.03540 0.07246 ++ {0.0} {} {14.CD1} 23.32376 0.95233 1.36047 ++ {0.0} {} 0.0 17.4120 0 {} 0 0 0 31 {14.HD21} 1.13072 0.03540 0.07246 ++ {0.0} {} {14.CD2} 22.39366 0.95233 1.36047 ++ {0.0} {} 0.0 17.4120 0 {} 0 0 0 32 {14.HB3} 2.07595 0.03719 0.08267 ++ {0.0} {} {14.CB} 39.52310 0.99808 1.79183 ++ {0.0} {} 0.0 4.5085 0 {} 0 0 0 33 {14.HB2} 1.81624 0.04441 0.04524 ++ {0.0} {} {14.CB} 40.06225 0.87121 0.88790 ++ {0.0} {} 0.0 2.4601 0 {} 0 0 0 34 {} 2.07890 0.02348 0.03929 ++ {0.0} {} {} 39.21449 0.69689 1.28942 ++ {0.0} {} 0.0 2.3028 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 . . 6009.615 Hz . . . 2344.97 . . 30650 3 2 . . H 1 H . . 6001.588 Hz . . . 2344.97 . . 30650 3 stop_ save_