Content for NMR-STAR saveframe, "spectral_peak_list_1"
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 34411
_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 1
_Spectral_peak_list.Experiment_name '2D 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
;
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 *
1 552.897 1078.333 1.000 1.000 8.473 4.346 5933.104 3043.191 1.000 1.000 5.499 5.499 551 554 1076 1079 +8.674886e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 1 1
2 578.364 1070.609 1.000 1.000 8.273 4.407 5793.068 3085.667 1.000 1.000 5.499 5.499 576 579 1069 1072 +3.068796e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 2 1
3 572.962 1089.753 1.000 1.000 8.316 4.256 5822.773 2980.401 1.000 1.000 5.499 5.499 571 574 1088 1091 +3.775712e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2
4 581.837 1114.942 1.000 1.000 8.246 4.059 5773.972 2841.893 1.000 1.000 5.499 5.499 580 583 1113 1116 +1.996103e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 4 1
5 572.190 1104.194 1.000 1.000 8.322 4.143 5827.016 2900.990 1.000 1.000 5.499 5.499 570 573 1102 1105 +5.717105e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 3 2
6 596.693 1127.705 1.000 1.000 8.129 3.958 5692.284 2771.715 1.000 1.000 5.499 5.499 595 598 1126 1129 +6.537869e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 5 1
7 591.098 1153.901 1.000 1.000 8.173 3.753 5723.050 2627.667 1.000 1.000 5.499 5.499 589 592 1152 1155 +8.341670e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 6 1
8 572.962 1172.710 1.000 1.000 8.316 3.605 5822.773 2524.248 1.000 1.000 5.499 5.499 571 574 1171 1174 -3.577687e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 7 1
9 603.832 1103.187 1.000 1.000 8.073 4.151 5653.031 2906.530 1.000 1.000 5.499 5.499 602 605 1101 1104 +1.357044e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3
10 606.147 1078.333 1.000 1.000 8.055 4.346 5640.301 3043.191 1.000 1.000 5.499 5.499 604 607 1076 1079 +1.059471e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3
11 606.147 1116.285 1.000 1.000 8.055 4.048 5640.301 2834.505 1.000 1.000 5.499 5.499 604 607 1114 1117 +1.358126e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 8 3
12 624.283 1128.040 1.000 1.000 7.913 3.956 5540.578 2769.869 1.000 1.000 5.499 5.499 622 625 1126 1129 +2.026176e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 9 1
13 632.579 1128.376 1.000 1.000 7.848 3.953 5494.960 2768.022 1.000 1.000 5.499 5.499 631 634 1126 1129 +1.985119e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2
14 632.386 1141.811 1.000 1.000 7.849 3.848 5496.021 2694.151 1.000 1.000 5.499 5.499 630 633 1140 1143 +2.584323e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 10 2
15 624.476 1156.588 1.000 1.000 7.911 3.732 5539.517 2612.893 1.000 1.000 5.499 5.499 622 625 1155 1158 +1.120276e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 11 1
16 612.707 1247.942 1.000 1.000 8.004 3.014 5604.231 2110.571 1.000 1.000 5.499 5.499 611 614 1246 1249 +1.191426e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2
17 612.899 1264.735 1.000 1.000 8.002 2.882 5603.170 2018.232 1.000 1.000 5.499 5.499 611 614 1263 1266 +8.273754e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 12 2
18 617.723 1194.205 1.000 1.000 7.964 3.436 5576.648 2406.054 1.000 1.000 5.499 5.499 616 619 1192 1195 +7.429122e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 13 1
19 617.916 1227.119 1.000 1.000 7.963 3.178 5575.587 2225.071 1.000 1.000 5.499 5.499 616 619 1225 1228 +1.312534e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 14 1
20 617.530 1057.174 1.000 1.000 7.966 4.512 5577.708 3159.538 1.000 1.000 5.499 5.499 616 619 1055 1058 +1.495690e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 15 1
21 616.565 1071.280 1.000 1.000 7.973 4.402 5583.013 3081.973 1.000 1.000 5.499 5.499 615 618 1069 1072 +5.021546e+06 +5.922532e+05 +0.000000e+00 0.00000 1 None 16 1
22 616.951 1095.126 1.000 1.000 7.970 4.214 5580.891 2950.853 1.000 1.000 5.499 5.499 615 618 1093 1096 +1.751851e+07 +5.922532e+05 +0.000000e+00 0.00000 1 None 17 1
23 582.000 1387.020 1.000 1.000 8.245 1.922 5773.076 1345.826 1.000 1.000 5.499 5.499 580 583 1385 1388 +2.239994e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 18 1
24 588.531 1372.303 1.000 1.000 8.194 2.038 5737.163 1426.751 1.000 1.000 5.499 5.499 587 590 1370 1373 +1.301717e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 19 1
25 582.000 1371.364 1.000 1.000 8.245 2.045 5773.076 1431.916 1.000 1.000 5.499 5.499 580 583 1369 1372 +6.706106e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 20 1
26 573.062 1435.869 1.000 1.000 8.315 1.538 5822.220 1077.225 1.000 1.000 5.499 5.499 571 574 1434 1437 +2.472404e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2
27 572.891 1416.141 1.000 1.000 8.316 1.693 5823.165 1185.699 1.000 1.000 5.499 5.499 571 574 1414 1417 +1.414232e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 21 2
28 605.547 1414.889 1.000 1.000 8.060 1.703 5643.599 1192.585 1.000 1.000 5.499 5.499 604 607 1413 1416 +1.908009e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3
29 605.375 1425.222 1.000 1.000 8.061 1.622 5644.544 1135.766 1.000 1.000 5.499 5.499 603 606 1423 1426 -4.223894e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3
30 616.891 1423.970 1.000 1.000 7.971 1.632 5581.224 1142.653 1.000 1.000 5.499 5.499 615 618 1422 1425 +2.146784e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 23 1
31 605.203 1397.040 1.000 1.000 8.063 1.843 5645.489 1290.728 1.000 1.000 5.499 5.499 603 606 1395 1398 +2.219030e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 22 3
32 617.750 1374.495 1.000 1.000 7.964 2.020 5576.499 1414.698 1.000 1.000 5.499 5.499 616 619 1372 1375 +3.470704e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 24 1
33 642.156 1389.212 1.000 1.000 7.772 1.905 5442.297 1333.773 1.000 1.000 5.499 5.499 640 643 1387 1390 +2.206453e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 25 1
34 642.328 1425.222 1.000 1.000 7.771 1.622 5441.352 1135.766 1.000 1.000 5.499 5.499 640 643 1423 1426 +1.766523e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 26 1
35 632.188 1386.707 1.000 1.000 7.851 1.925 5497.111 1347.548 1.000 1.000 5.499 5.499 630 633 1385 1388 +1.649551e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2
36 632.016 1375.434 1.000 1.000 7.852 2.013 5498.057 1409.533 1.000 1.000 5.499 5.499 630 633 1373 1376 +1.155657e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 27 2
37 552.927 633.005 1.000 1.000 8.473 7.843 5932.940 5491.901 1.000 1.000 5.499 5.499 551 554 631 634 +2.357471e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 28 1
38 581.853 623.946 1.000 1.000 8.246 7.914 5773.886 5541.716 1.000 1.000 5.499 5.499 580 583 622 625 +2.547958e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3
39 581.853 634.092 1.000 1.000 8.246 7.835 5773.886 5485.923 1.000 1.000 5.499 5.499 580 583 632 635 +2.123842e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3
40 617.545 589.520 1.000 1.000 7.966 8.185 5577.626 5731.010 1.000 1.000 5.499 5.499 616 619 588 591 -1.754606e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 30 1
41 614.221 1123.443 1.000 1.000 7.992 3.992 5595.900 2795.147 1.000 1.000 5.499 5.499 612 615 1121 1124 +7.640072e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 31 1
42 589.428 1386.654 1.000 1.000 8.187 1.925 5732.232 1347.839 1.000 1.000 5.499 5.499 587 590 1385 1388 +1.767604e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 32 1
43 1400.792 605.580 1.000 1.000 1.815 8.059 1270.814 5642.705 1.000 1.000 5.499 5.499 1399 1402 604 607 +1.060544e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 33 1
44 1392.245 642.364 1.000 1.000 1.882 7.770 1317.814 5440.441 1.000 1.000 5.499 5.499 1390 1393 640 643 +1.505241e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 34 1
46 1434.349 554.170 1.000 1.000 1.551 8.462 1086.294 5925.386 1.000 1.000 5.499 5.499 1432 1435 552 555 +2.238264e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 36 1
47 1144.365 583.864 1.000 1.000 3.829 8.229 2680.817 5762.113 1.000 1.000 5.499 5.499 1142 1145 582 585 +1.784276e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 37 1
48 1130.436 583.420 1.000 1.000 3.938 8.233 2757.410 5764.550 1.000 1.000 5.499 5.499 1128 1131 581 584 +1.122991e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 38 1
49 1250.102 614.000 1.000 1.000 2.998 7.993 2099.408 5596.404 1.000 1.000 5.499 5.499 1248 1251 612 615 +9.324775e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 39 1
50 1520.141 621.091 1.000 1.000 0.878 7.937 614.553 5557.413 1.000 1.000 5.499 5.499 1518 1521 619 622 +8.254006e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 40 1
51 1455.243 617.989 1.000 1.000 1.387 7.961 971.406 5574.471 1.000 1.000 5.499 5.499 1453 1456 616 619 +7.585334e+06 +5.922530e+05 +0.000000e+00 0.00000 1 None 41 1
52 617.349 1510.520 1.000 1.000 7.967 0.952 5578.706 666.742 1.000 1.000 5.499 5.499 615 619 1508 1512 +3.050852e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 42 1
53 572.257 642.151 1.000 1.000 8.321 7.772 5826.650 5441.608 1.000 1.000 5.499 5.499 570 574 640 644 +1.691284e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 43 1
54 572.995 625.151 1.000 1.000 8.316 7.905 5822.593 5535.085 1.000 1.000 5.499 5.499 570 574 623 627 +1.896882e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 44 1
55 578.159 619.485 1.000 1.000 8.275 7.950 5794.196 5566.244 1.000 1.000 5.499 5.499 576 580 617 621 +1.600939e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 29 3
56 598.325 616.909 1.000 1.000 8.117 7.970 5683.312 5580.407 1.000 1.000 5.499 5.499 596 600 614 618 -1.893360e+07 +5.922530e+05 +0.000000e+00 0.00000 1 None 45 1
;
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 . . 11261.262 Hz . . . 4.766 . . 34411 1
2 . . H 1 HN . . 11261.262 Hz . . . 4.765 . . 34411 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 . . 34411 1
stop_
save_