#########################
# 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 34410
_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 2
_Spectral_peak_list.Experiment_name '2D 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 *
1 654.311 1105.000 1.000 1.000 8.586 4.009 5153.069 2406.483 1.000 1.000 6.104 6.104 652 655 1103 1106 -1.178854e+10 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3
2 650.814 1095.625 1.000 1.000 8.621 4.105 5174.415 2463.704 1.000 1.000 6.104 6.104 649 652 1094 1097 -3.123716e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3
3 656.060 1121.125 1.000 1.000 8.568 3.845 5142.396 2308.064 1.000 1.000 6.104 6.104 654 657 1119 1122 -3.861759e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 1 3
4 678.986 1065.625 1.000 1.000 8.335 4.410 5002.463 2646.809 1.000 1.000 6.104 6.104 677 680 1064 1067 -6.194216e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 2 1
5 684.038 1067.500 1.000 1.000 8.283 4.391 4971.630 2635.365 1.000 1.000 6.104 6.104 682 685 1066 1069 -1.444854e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 3 1
6 694.918 1076.125 1.000 1.000 8.173 4.303 4905.221 2582.722 1.000 1.000 6.104 6.104 693 696 1074 1077 -4.456430e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 4 1
7 720.565 1117.375 1.000 1.000 7.912 3.884 4748.686 2330.952 1.000 1.000 6.104 6.104 719 722 1115 1118 -3.689401e+09 +1.808148e+08 +0.000000e+00 0.00000 1 None 5 1
8 678.792 1175.125 1.000 1.000 8.337 3.296 5003.649 1978.474 1.000 1.000 6.104 6.104 677 680 1173 1176 -9.913785e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 6 1
9 695.113 1175.125 1.000 1.000 8.171 3.296 4904.035 1978.474 1.000 1.000 6.104 6.104 693 696 1173 1176 -2.553780e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 7 1
10 714.154 1179.250 1.000 1.000 7.977 3.254 4787.820 1953.297 1.000 1.000 6.104 6.104 712 715 1177 1180 -1.216492e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2
11 714.236 1306.341 1.000 1.000 7.976 1.962 4787.318 1177.596 1.000 1.000 6.104 6.104 712 715 1304 1307 -4.983570e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 8 2
12 667.157 1311.876 1.000 1.000 8.455 1.906 5074.664 1143.811 1.000 1.000 6.104 6.104 665 668 1310 1313 -4.899308e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2
13 667.344 1325.715 1.000 1.000 8.453 1.765 5073.524 1059.348 1.000 1.000 6.104 6.104 665 668 1324 1327 -2.033438e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 9 2
14 701.345 1290.081 1.000 1.000 8.107 2.127 4865.996 1276.840 1.000 1.000 6.104 6.104 699 702 1288 1291 -1.826117e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2
15 695.740 1291.119 1.000 1.000 8.164 2.117 4900.204 1270.505 1.000 1.000 6.104 6.104 694 697 1289 1292 -2.439962e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 11 1
16 695.554 1349.932 1.000 1.000 8.166 1.519 4901.344 911.539 1.000 1.000 6.104 6.104 694 697 1348 1351 -3.390094e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2
17 649.969 1402.172 1.000 1.000 8.630 0.987 5179.568 592.691 1.000 1.000 6.104 6.104 648 651 1400 1403 -3.783961e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 13 1
18 693.125 1370.689 1.000 1.000 8.191 1.308 4916.168 784.844 1.000 1.000 6.104 6.104 691 694 1369 1372 -1.853828e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 12 2
19 761.501 1401.480 1.000 1.000 7.496 0.995 4498.832 596.914 1.000 1.000 6.104 6.104 760 763 1399 1402 -1.099361e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 14 1
20 651.188 679.293 1.000 1.000 8.617 8.339 5172.134 5004.793 1.000 1.000 6.104 6.104 649 652 677 680 -5.704744e+08 +1.808150e+08 +0.000000e+00 0.00005 1 None 15 1
21 666.313 697.878 1.000 1.000 8.464 8.150 5079.814 4891.362 1.000 1.000 6.104 6.104 664 667 696 699 -5.272731e+08 +1.808150e+08 +0.000000e+00 0.00020 1 None 16 2
22 654.503 694.705 1.000 1.000 8.584 8.182 5151.899 4910.728 1.000 1.000 6.104 6.104 653 656 693 696 -1.896217e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 17 1
23 678.124 693.345 1.000 1.000 8.343 8.196 5007.729 4919.028 1.000 1.000 6.104 6.104 676 679 691 694 -1.793784e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 18 1
24 669.214 719.635 1.000 1.000 8.434 7.928 5062.109 4758.564 1.000 1.000 6.104 6.104 667 670 718 721 -1.172739e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 16 2
25 689.934 721.448 1.000 1.000 8.223 7.910 4935.644 4747.498 1.000 1.000 6.104 6.104 688 691 719 722 -5.439474e+08 +1.808150e+08 +0.000000e+00 0.00012 1 None 19 1
26 700.294 726.888 1.000 1.000 8.118 7.855 4872.411 4714.298 1.000 1.000 6.104 6.104 698 701 725 728 -7.989365e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 20 1
27 693.871 705.130 1.000 1.000 8.183 8.076 4911.615 4847.096 1.000 1.000 6.104 6.104 692 695 703 706 -9.738601e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2
28 697.186 710.116 1.000 1.000 8.150 8.025 4891.380 4816.663 1.000 1.000 6.104 6.104 695 698 708 711 -8.633317e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 21 2
29 677.088 721.448 1.000 1.000 8.354 7.910 5014.052 4747.498 1.000 1.000 6.104 6.104 675 678 719 722 -9.111114e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 22 1
30 1155.639 1095.203 1.000 1.000 3.488 4.109 2093.205 2466.278 1.000 1.000 6.104 6.104 1154 1157 1093 1096 -2.087647e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 23 1
31 1391.341 1215.485 1.000 1.000 1.091 2.886 654.595 1732.137 1.000 1.000 6.104 6.104 1389 1392 1213 1216 -2.463960e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 24 1
32 1103.062 1266.581 1.000 1.000 4.022 2.366 2414.108 1420.272 1.000 1.000 6.104 6.104 1101 1104 1265 1268 -1.416968e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 25 1
33 1096.296 1199.889 1.000 1.000 4.091 3.045 2455.406 1827.327 1.000 1.000 6.104 6.104 1094 1097 1198 1201 -3.272017e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 26 1
34 698.802 1136.182 1.000 1.000 8.133 3.692 4881.516 2216.165 1.000 1.000 6.104 6.104 697 700 1134 1137 -1.510290e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 27 1
35 698.802 1267.636 1.000 1.000 8.133 2.356 4881.516 1413.830 1.000 1.000 6.104 6.104 697 700 1266 1269 -1.121750e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 10 2
36 1215.257 1062.924 1.000 1.000 2.881 4.437 1729.328 2663.294 1.000 1.000 6.104 6.104 1213 1216 1061 1064 -1.870740e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2
37 1215.999 1092.073 1.000 1.000 2.874 4.141 1724.800 2485.382 1.000 1.000 6.104 6.104 1214 1217 1090 1093 -1.696165e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 28 2
38 1117.209 1064.149 1.000 1.000 3.878 4.425 2327.763 2655.818 1.000 1.000 6.104 6.104 1115 1118 1062 1065 -1.340649e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 29 1
39 1189.539 1064.884 1.000 1.000 3.143 4.417 1886.295 2651.333 1.000 1.000 6.104 6.104 1188 1191 1063 1066 -4.053992e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 30 1
40 1196.092 1063.904 1.000 1.000 3.076 4.427 1846.298 2657.313 1.000 1.000 6.104 6.104 1194 1197 1062 1065 -3.491946e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 31 1
41 1412.053 1062.879 1.000 1.000 0.880 4.438 528.180 2663.571 1.000 1.000 6.104 6.104 1410 1413 1061 1064 -9.839779e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2
42 1412.053 1098.545 1.000 1.000 0.880 4.075 528.180 2445.879 1.000 1.000 6.104 6.104 1410 1413 1097 1100 -1.431645e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 32 2
43 1378.955 1138.670 1.000 1.000 1.217 3.667 730.192 2200.976 1.000 1.000 6.104 6.104 1377 1380 1137 1140 -9.244260e+08 +1.808150e+08 +0.000000e+00 0.00000 1 None 33 1
44 700.842 1066.727 1.000 1.000 8.112 4.399 4869.064 2640.082 1.000 1.000 6.104 6.104 699 702 1065 1068 -7.712244e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2
45 699.611 1048.909 1.000 1.000 8.125 4.580 4876.578 2748.835 1.000 1.000 6.104 6.104 698 701 1047 1050 -5.384281e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 34 2
46 676.223 1102.788 1.000 1.000 8.363 4.032 5019.331 2419.985 1.000 1.000 6.104 6.104 674 677 1101 1104 -3.125316e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 35 1
47 700.739 1400.852 1.000 1.000 8.113 1.001 4869.695 600.744 1.000 1.000 6.104 6.104 699 702 1399 1402 -1.111220e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 36 1
48 678.590 1329.693 1.000 1.000 8.339 1.725 5004.884 1035.065 1.000 1.000 6.104 6.104 677 680 1328 1331 -4.130063e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 37 1
49 694.853 1330.750 1.000 1.000 8.173 1.714 4905.619 1028.615 1.000 1.000 6.104 6.104 693 696 1329 1332 -1.025003e+10 +1.808150e+08 +0.000000e+00 0.00000 1 None 38 1
50 656.285 1402.966 1.000 1.000 8.566 0.979 5141.019 587.844 1.000 1.000 6.104 6.104 654 657 1401 1404 -3.590794e+09 +1.808150e+08 +0.000000e+00 0.00000 1 None 39 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 . . 12500 Hz . . . 4.816 . . 34410 1
2 . . H 1 HN . . 12500 Hz . . . 4.823 . . 34410 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 . . 34410 1
stop_
save_