######################### # 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 34405 _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 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 ; VARS INDEX X_AXIS Y_AXIS DX DY X_PPM Y_PPM X_HZ Y_HZ XW YW XW_HZ YW_HZ X1 X3 Y1 Y3 HEIGHT DHEIGHT VOL PCHI2 TYPE ASS CLUSTID MEMCNT FORMAT %5d %9.3f %9.3f %6.3f %6.3f %8.3f %8.3f %9.3f %9.3f %7.3f %7.3f %8.3f %8.3f %4d %4d %4d %4d %+e %+e %+e %.5f %d %s %4d %4d NULLVALUE -666 NULLSTRING * 1 460.658 491.461 1.000 1.000 8.667 8.449 6935.981 6761.864 1.000 1.000 5.549 5.549 459 462 489 492 -1.714903e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 2 461.905 523.982 1.000 1.000 8.658 8.224 6929.064 6581.418 1.000 1.000 5.549 5.549 460 463 522 525 -1.619255e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 1 2 3 485.590 553.546 1.000 1.000 8.494 8.019 6797.642 6417.377 1.000 1.000 5.549 5.549 484 487 552 555 -2.835300e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 2 1 4 490.078 538.764 1.000 1.000 8.463 8.121 6772.740 6499.398 1.000 1.000 5.549 5.549 488 491 537 540 -1.371946e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 3 1 5 512.018 553.546 1.000 1.000 8.311 8.019 6651.001 6417.377 1.000 1.000 5.549 5.549 510 513 552 555 -3.923641e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 4 1 6 525.731 551.575 1.000 1.000 8.216 8.032 6574.916 6428.313 1.000 1.000 5.549 5.549 524 527 550 553 -4.511210e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 7 531.715 552.068 1.000 1.000 8.174 8.029 6541.714 6425.579 1.000 1.000 5.549 5.549 530 533 550 553 -8.607149e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 6 1 8 525.980 567.835 1.000 1.000 8.214 7.920 6573.532 6338.091 1.000 1.000 5.549 5.549 524 527 566 569 -2.362791e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 5 2 9 541.189 567.835 1.000 1.000 8.108 7.920 6489.145 6338.091 1.000 1.000 5.549 5.549 539 542 566 569 -2.351857e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 7 1 10 545.677 567.835 1.000 1.000 8.077 7.920 6464.244 6338.091 1.000 1.000 5.549 5.549 544 547 566 569 -2.704947e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 8 1 11 553.904 567.835 1.000 1.000 8.020 7.920 6418.592 6338.091 1.000 1.000 5.549 5.549 552 555 566 569 -5.829298e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 12 553.406 578.183 1.000 1.000 8.024 7.848 6421.358 6280.676 1.000 1.000 5.549 5.549 551 554 576 579 -2.904133e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 13 553.156 600.849 1.000 1.000 8.025 7.691 6422.742 6154.911 1.000 1.000 5.549 5.549 551 554 599 602 -1.415788e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 9 3 14 547.671 601.834 1.000 1.000 8.063 7.684 6453.177 6149.443 1.000 1.000 5.549 5.549 546 549 600 603 -2.180735e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 10 1 15 532.213 600.356 1.000 1.000 8.171 7.694 6538.947 6157.645 1.000 1.000 5.549 5.549 530 533 598 601 -2.776771e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 2 16 584.871 1024.144 1.000 1.000 7.805 4.756 6246.769 3806.193 1.000 1.000 5.549 5.549 583 586 1022 1025 -5.442395e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 12 1 17 570.973 1065.788 1.000 1.000 7.902 4.467 6323.884 3575.125 1.000 1.000 5.549 5.549 569 572 1064 1067 -1.930765e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 13 1 18 567.039 1070.593 1.000 1.000 7.929 4.434 6345.709 3548.463 1.000 1.000 5.549 5.549 565 568 1069 1072 -1.861683e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 14 1 19 546.323 1064.186 1.000 1.000 8.073 4.478 6460.655 3584.012 1.000 1.000 5.549 5.549 544 547 1062 1065 -1.133139e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 15 1 20 540.030 1060.983 1.000 1.000 8.116 4.501 6495.575 3601.787 1.000 1.000 5.549 5.549 538 541 1059 1062 -1.912764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 16 1 21 532.950 1057.246 1.000 1.000 8.165 4.526 6534.861 3622.524 1.000 1.000 5.549 5.549 531 534 1055 1058 -1.855516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 17 1 22 482.340 1051.373 1.000 1.000 8.516 4.567 6815.678 3655.110 1.000 1.000 5.549 5.549 480 483 1049 1052 -3.648449e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 18 1 23 488.371 1057.780 1.000 1.000 8.475 4.523 6782.213 3619.561 1.000 1.000 5.549 5.549 486 489 1056 1059 -1.675994e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 24 495.451 1057.780 1.000 1.000 8.425 4.523 6742.928 3619.561 1.000 1.000 5.549 5.549 493 496 1056 1059 -9.376660e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 20 1 25 489.420 1107.432 1.000 1.000 8.467 4.178 6776.393 3344.056 1.000 1.000 5.549 5.549 487 490 1105 1108 -1.952888e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 19 2 26 494.664 1103.161 1.000 1.000 8.431 4.208 6747.293 3367.756 1.000 1.000 5.549 5.549 493 496 1101 1104 -1.372124e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 21 1 27 483.126 1135.729 1.000 1.000 8.511 3.982 6811.313 3187.049 1.000 1.000 5.549 5.549 481 484 1134 1137 -8.242945e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 28 483.651 1153.881 1.000 1.000 8.507 3.856 6808.403 3086.326 1.000 1.000 5.549 5.549 482 485 1152 1155 -5.681716e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 22 2 29 475.260 1169.364 1.000 1.000 8.565 3.749 6854.964 3000.417 1.000 1.000 5.549 5.549 473 476 1167 1170 -2.285493e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 23 1 30 461.624 1170.432 1.000 1.000 8.660 3.742 6930.625 2994.491 1.000 1.000 5.549 5.549 460 463 1168 1171 -6.103258e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 24 1 31 524.296 1170.966 1.000 1.000 8.225 3.738 6582.876 2991.529 1.000 1.000 5.549 5.549 522 525 1169 1172 -3.541027e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 25 1 32 534.261 1160.288 1.000 1.000 8.156 3.812 6527.586 3050.778 1.000 1.000 5.549 5.549 532 535 1158 1161 -2.015136e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 26 1 33 540.030 1159.220 1.000 1.000 8.116 3.819 6495.575 3056.702 1.000 1.000 5.549 5.549 538 541 1157 1160 -1.886002e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 27 1 34 553.666 1158.153 1.000 1.000 8.022 3.827 6419.915 3062.627 1.000 1.000 5.549 5.549 552 555 1156 1159 -2.264484e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 35 553.928 1143.203 1.000 1.000 8.020 3.930 6418.460 3145.575 1.000 1.000 5.549 5.549 552 555 1141 1144 -1.099858e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 36 553.928 1110.636 1.000 1.000 8.020 4.156 6418.460 3326.282 1.000 1.000 5.549 5.549 552 555 1109 1112 -8.929800e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 37 553.928 1089.814 1.000 1.000 8.020 4.301 6418.460 3441.816 1.000 1.000 5.549 5.549 552 555 1088 1091 -6.329664e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 28 4 38 570.711 1135.729 1.000 1.000 7.904 3.982 6325.339 3187.049 1.000 1.000 5.549 5.549 569 572 1134 1137 -1.523130e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 29 1 39 566.253 1136.263 1.000 1.000 7.935 3.979 6350.074 3184.086 1.000 1.000 5.549 5.549 564 567 1134 1137 -1.483478e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 30 1 40 599.556 1126.653 1.000 1.000 7.704 4.045 6165.288 3237.409 1.000 1.000 5.549 5.549 598 601 1125 1128 -3.553165e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 41 599.818 1141.602 1.000 1.000 7.702 3.942 6163.833 3154.462 1.000 1.000 5.549 5.549 598 601 1140 1143 -1.859110e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 42 600.867 1103.695 1.000 1.000 7.695 4.204 6158.013 3364.793 1.000 1.000 5.549 5.549 599 602 1102 1105 -1.150016e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 31 3 43 547.897 1088.746 1.000 1.000 8.062 4.308 6451.925 3447.741 1.000 1.000 5.549 5.549 546 549 1087 1090 -2.063431e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 32 1 44 542.652 1088.746 1.000 1.000 8.098 4.308 6481.025 3447.741 1.000 1.000 5.549 5.549 541 544 1087 1090 -1.867516e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 33 1 45 533.999 1093.017 1.000 1.000 8.158 4.278 6529.041 3424.042 1.000 1.000 5.549 5.549 532 535 1091 1094 -3.149550e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 46 534.523 1105.297 1.000 1.000 8.155 4.193 6526.131 3355.906 1.000 1.000 5.549 5.549 533 536 1103 1106 -4.428314e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 47 532.950 1113.839 1.000 1.000 8.165 4.134 6534.861 3308.507 1.000 1.000 5.549 5.549 531 534 1112 1115 -5.048480e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 34 3 48 512.758 1111.703 1.000 1.000 8.305 4.149 6646.896 3320.357 1.000 1.000 5.549 5.549 511 514 1110 1113 -6.377350e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 49 512.758 1092.483 1.000 1.000 8.305 4.282 6646.896 3427.004 1.000 1.000 5.549 5.549 511 514 1090 1093 -2.875153e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 35 2 50 511.971 1143.737 1.000 1.000 8.311 3.927 6651.262 3142.612 1.000 1.000 5.549 5.549 510 513 1142 1145 -2.854873e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 36 1 51 525.345 1138.398 1.000 1.000 8.218 3.964 6577.056 3172.236 1.000 1.000 5.549 5.549 523 526 1136 1139 -7.672764e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 37 1 52 538.719 1129.856 1.000 1.000 8.125 4.023 6502.851 3219.635 1.000 1.000 5.549 5.549 537 540 1128 1131 -2.929234e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 38 1 53 547.372 1107.432 1.000 1.000 8.065 4.178 6454.835 3344.056 1.000 1.000 5.549 5.549 545 548 1105 1108 -2.412366e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 54 546.323 1114.373 1.000 1.000 8.073 4.130 6460.655 3305.545 1.000 1.000 5.549 5.549 544 547 1112 1115 -1.794611e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 39 2 55 568.875 1220.619 1.000 1.000 7.916 3.394 6335.524 2716.024 1.000 1.000 5.549 5.549 567 570 1219 1222 -2.187193e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 56 569.662 1230.229 1.000 1.000 7.911 3.327 6331.159 2662.701 1.000 1.000 5.549 5.549 568 571 1228 1231 -2.079528e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 40 2 57 553.928 1235.034 1.000 1.000 8.020 3.294 6418.460 2636.039 1.000 1.000 5.549 5.549 552 555 1233 1236 -1.066895e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 41 1 58 546.586 1249.983 1.000 1.000 8.071 3.190 6459.200 2553.092 1.000 1.000 5.549 5.549 545 548 1248 1251 -3.820926e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 42 1 59 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498.118 1496.433 1.000 1.000 8.407 1.481 6728.133 1185.624 1.000 1.000 5.549 5.549 496 499 1494 1497 -1.872011e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 53 1 72 511.049 1446.869 1.000 1.000 8.317 1.825 6656.381 1460.639 1.000 1.000 5.549 5.549 509 512 1445 1448 -8.306898e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 54 1 73 525.356 1434.802 1.000 1.000 8.218 1.909 6576.996 1527.599 1.000 1.000 5.549 5.549 523 526 1433 1436 -6.264989e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 55 1 74 534.986 1443.852 1.000 1.000 8.151 1.846 6523.564 1477.379 1.000 1.000 5.549 5.549 533 536 1442 1445 -1.129162e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 56 1 75 546.266 1438.680 1.000 1.000 8.073 1.882 6460.972 1506.076 1.000 1.000 5.549 5.549 544 547 1437 1440 -8.986504e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 57 1 76 552.870 1433.508 1.000 1.000 8.027 1.918 6424.333 1534.773 1.000 1.000 5.549 5.549 551 554 1432 1435 -3.607814e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 58 1 77 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529.758 1531.775 1.000 1.000 8.188 1.236 6552.570 989.528 1.000 1.000 5.549 5.549 528 531 1530 1533 -7.101680e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 84 511.324 1527.896 1.000 1.000 8.315 1.263 6654.854 1011.051 1.000 1.000 5.549 5.549 509 512 1526 1529 -1.972191e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 85 510.499 1573.581 1.000 1.000 8.321 0.947 6659.434 757.559 1.000 1.000 5.549 5.549 508 511 1572 1575 -1.279475e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 63 2 86 535.811 1575.305 1.000 1.000 8.146 0.935 6518.984 747.994 1.000 1.000 5.549 5.549 534 537 1573 1576 -2.533547e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 64 1 87 530.033 1510.656 1.000 1.000 8.186 1.383 6551.043 1106.708 1.000 1.000 5.549 5.549 528 531 1509 1512 -4.478238e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 62 2 88 526.457 1510.656 1.000 1.000 8.210 1.383 6570.889 1106.708 1.000 1.000 5.549 5.549 524 527 1509 1512 -5.725492e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 65 1 89 513.525 1498.157 1.000 1.000 8.300 1.470 6642.641 1176.059 1.000 1.000 5.549 5.549 512 515 1496 1499 -3.951789e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 90 514.626 1483.073 1.000 1.000 8.293 1.574 6636.535 1259.759 1.000 1.000 5.549 5.549 513 516 1481 1484 -6.238309e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 66 2 91 541.864 1493.417 1.000 1.000 8.104 1.502 6485.398 1202.365 1.000 1.000 5.549 5.549 540 543 1491 1494 -5.004095e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 67 1 92 552.319 1494.278 1.000 1.000 8.031 1.496 6427.386 1197.582 1.000 1.000 5.549 5.549 550 553 1492 1495 -1.079003e+10 +1.411550e+08 +0.000000e+00 0.00000 1 None 68 1 93 546.541 1506.777 1.000 1.000 8.071 1.410 6459.445 1128.231 1.000 1.000 5.549 5.549 545 548 1505 1508 -2.066831e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 69 1 94 536.912 1495.140 1.000 1.000 8.138 1.490 6512.877 1192.799 1.000 1.000 5.549 5.549 535 538 1493 1496 -2.714446e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 70 1 95 534.711 1480.918 1.000 1.000 8.153 1.589 6525.090 1271.716 1.000 1.000 5.549 5.549 533 536 1479 1482 -2.925226e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 71 1 96 547.092 1473.591 1.000 1.000 8.067 1.640 6456.392 1312.370 1.000 1.000 5.549 5.549 545 548 1472 1475 -3.134374e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 72 1 97 553.178 1054.139 1.000 1.000 8.025 4.548 6422.622 3639.760 1.000 1.000 5.549 5.549 551 555 1052 1056 -1.157391e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 73 1 98 460.059 1105.571 1.000 1.000 8.671 4.191 6939.305 3354.381 1.000 1.000 5.549 5.549 458 462 1103 1107 -8.608117e+08 +1.411550e+08 +0.000000e+00 0.00000 1 None 74 1 99 489.405 1225.930 1.000 1.000 8.467 3.357 6776.476 2686.555 1.000 1.000 5.549 5.549 487 491 1223 1227 -1.494633e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 75 1 100 531.057 600.252 1.000 1.000 8.179 7.695 6545.363 6158.223 1.000 1.000 5.549 5.549 529 533 598 602 -2.793481e+09 +1.411550e+08 +0.000000e+00 0.00000 1 None 11 2 ; 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 . . 11363.636 Hz . . . 4.754 . . 34405 1 2 . . H 1 H-aliphatic . . 11363.636 Hz . . . 4.750 . . 34405 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_3 . . 34405 1 stop_ save_