Content for NMR-STAR saveframe, "spectral_peak_list_2"
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 30870
_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 2
_Spectral_peak_list.Experiment_name '3D 1H-13C 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 aromatic and alphatic CH through multiple aliasing on the 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.
;
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
1H C13
20191121_JR21_aliphatic_gChsqc.nv
3903.79223633 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 {} 4.34903 0.04825 0.06952 ++ {0.0} {} {} 65.10519 0.65351 0.89192 ++ {0.0} {} 0.0 0.2383 0 {} 0 0 0
1 {} 3.83790 0.06378 0.06754 ++ {0.0} {} {} 64.84576 0.80892 0.85151 ++ {0.0} {} 0.0 0.1415 0 {} 0 0 0
2 {} 3.94660 0.09684 0.16448 ++ {0.0} {} {} 63.59277 0.75626 1.03073 ++ {0.0} {} 0.0 0.2717 0 {} 0 0 0
3 {} 4.41226 0.04290 0.07261 ++ {0.0} {} {} 63.29889 0.70904 1.18069 ++ {0.0} {} 0.0 0.4110 0 {} 0 0 0
4 {} 4.17936 0.05905 0.07384 ++ {0.0} {} {} 61.39729 0.65335 0.80494 ++ {0.0} {} 0.0 0.1817 0 {} 0 0 0
5 {} 4.61684 0.05765 0.05547 ++ {0.0} {} {} 60.66062 0.68127 0.65706 ++ {0.0} {} 0.0 0.1232 0 {} 0 0 0
6 {} 4.21995 0.06302 0.07091 ++ {0.0} {} {} 60.30873 0.72957 0.78885 ++ {0.0} {} 0.0 0.1469 0 {} 0 0 0
7 {} 4.30091 0.05185 0.05481 ++ {0.0} {} {} 60.16454 0.67219 0.71357 ++ {0.0} {} 0.0 0.1408 0 {} 0 0 0
8 {} 3.94037 0.04734 0.06763 ++ {0.0} {} {} 59.57500 0.77600 0.97542 ++ {0.0} {} 0.0 0.1881 0 {} 0 0 0
9 {} 3.85375 0.05786 0.08266 ++ {0.0} {} {} 59.54317 0.70174 0.85892 ++ {0.0} {} 0.0 0.1888 0 {} 0 0 0
10 {} 3.78868 0.06322 0.09031 ++ {0.0} {} {} 59.51689 0.70927 0.89715 ++ {0.0} {} 0.0 0.2055 0 {} 0 0 0
11 {} 4.39827 0.04270 0.07130 ++ {0.0} {} {} 59.39529 0.80251 1.16006 ++ {0.0} {} 0.0 0.3820 0 {} 0 0 0
12 {} 4.25000 0.07315 0.11272 ++ {0.0} {} {} 59.06472 0.31561 0.90708 ++ {0.0} {} 0.0 0.2123 0 {} 0 0 0
13 {} 4.08941 0.11173 0.28160 ++ {0.0} {} {} 58.94850 1.09605 1.56578 ++ {0.0} {} 0.0 0.9437 0 {} 0 0 0
14 {} 4.30635 0.06925 0.11638 ++ {0.0} {} {} 58.60040 0.85669 1.36011 ++ {0.0} {} 0.0 0.2455 0 {} 0 0 0
15 {} 4.42330 0.06642 0.08602 ++ {0.0} {} {} 57.53665 0.65176 0.80424 ++ {0.0} {} 0.0 0.1887 0 {} 0 0 0
16 {} 4.20304 0.06733 0.13570 ++ {0.0} {} {} 57.02557 1.25938 1.79911 ++ {0.0} {} 0.0 1.3534 0 {} 0 0 0
17 {} 4.07330 0.06269 0.10239 ++ {0.0} {} {} 56.82529 0.81407 1.17880 ++ {0.0} {} 0.0 0.2668 0 {} 0 0 0
18 {} 4.31026 0.10613 0.21793 ++ {0.0} {} {} 56.42462 0.90974 1.29963 ++ {0.0} {} 0.0 1.7726 0 {} 0 0 0
19 {} 4.47225 0.04502 0.09389 ++ {0.0} {} {} 55.87269 0.75834 1.38382 ++ {0.0} {} 0.0 0.7306 0 {} 0 0 0
20 {} 4.58848 0.06151 0.13025 ++ {0.0} {} {} 54.54741 0.83257 1.58824 ++ {0.0} {} 0.0 1.6549 0 {} 0 0 0
21 {} 4.88501 0.06723 0.09360 ++ {0.0} {} {} 51.80671 0.82958 1.05682 ++ {0.0} {} 0.0 0.2049 0 {} 0 0 0
22 {} 4.97534 0.05136 0.08598 ++ {0.0} {} {} 51.28774 0.84220 1.18484 ++ {0.0} {} 0.0 0.3494 0 {} 0 0 0
23 {} 4.02868 0.06392 0.05339 ++ {0.0} {} {} 51.19097 0.73885 0.63918 ++ {0.0} {} 0.0 0.1084 0 {} 0 0 0
24 {} 3.89963 0.06699 0.07403 ++ {0.0} {} {} 51.15944 0.71810 0.77447 ++ {0.0} {} 0.0 0.1439 0 {} 0 0 0
25 {} 3.68713 0.06387 0.10062 ++ {0.0} {} {} 50.60913 0.67661 1.00132 ++ {0.0} {} 0.0 0.3004 0 {} 0 0 0
26 {} 3.89349 0.04713 0.08227 ++ {0.0} {} {} 46.37070 0.44299 0.72677 ++ {0.0} {} 0.0 0.3415 0 {} 0 0 0
27 {} 3.96798 0.03619 0.08244 ++ {0.0} {} {} 45.28935 0.48334 1.03815 ++ {0.0} {} 0.0 1.7330 0 {} 0 0 0
28 {} 4.22535 0.07236 0.07917 ++ {0.0} {} {} 44.81686 0.47867 0.52602 ++ {0.0} {} 0.0 0.1467 0 {} 0 0 0
29 {} 3.81463 0.03684 0.11033 ++ {0.0} {} {} 43.82812 0.45281 0.87413 ++ {0.0} {} 0.0 1.7004 0 {} 0 0 0
30 {} 3.19328 0.07858 0.29157 ++ {0.0} {} {} 43.35959 0.79458 1.13511 ++ {0.0} {} 0.0 4.1502 0 {} 0 0 0
31 {} 3.09403 0.03682 0.05260 ++ {0.0} {} {} 43.42791 0.78662 1.43467 ++ {0.0} {} 0.0 0.5338 0 {} 0 0 0
32 {} 1.60057 0.09864 0.02360 ++ {0.0} {} {} 43.40354 0.52834 0.10972 ++ {0.0} {} 0.0 0.0692 0 {} 0 0 0
33 {} 2.83422 0.09861 0.01949 ++ {0.0} {} {} 42.07555 0.50801 0.52742 ++ {0.0} {} 0.0 0.0701 0 {} 0 0 0
34 {} 4.59199 0.05097 0.05433 ++ {0.0} {} {} 41.27941 0.43557 0.46921 ++ {0.0} {} 0.0 0.1421 0 {} 0 0 0
35 {} 2.70788 0.09995 0.14278 ++ {0.0} {} {} 41.26471 0.86880 1.60567 ++ {0.0} {} 0.0 0.8907 0 {} 0 0 0
36 {} 2.61906 0.07891 0.11272 ++ {0.0} {} {} 41.22004 0.92668 1.97549 ++ {0.0} {} 0.0 0.9383 0 {} 0 0 0
37 {} 2.83623 0.04240 0.07301 ++ {0.0} {} {} 40.74993 0.92132 0.74521 ++ {0.0} {} 0.0 0.1054 0 {} 0 0 0
38 {} 2.77433 0.06254 0.08557 ++ {0.0} {} {} 39.09898 0.82798 1.04388 ++ {0.0} {} 0.0 0.2080 0 {} 0 0 0
39 {} 2.64657 0.07163 0.09625 ++ {0.0} {} {} 39.15114 0.88425 1.08595 ++ {0.0} {} 0.0 0.1947 0 {} 0 0 0
40 {} 4.97913 0.04039 0.01300 ++ {0.0} {} {} 39.08183 0.38720 0.07261 ++ {0.0} {} 0.0 0.0710 0 {} 0 0 0
41 {} 3.19276 0.11151 0.06435 ++ {0.0} {} {} 38.59591 0.39830 0.54905 ++ {0.0} {} 0.0 0.0871 0 {} 0 0 0
42 {} 1.93152 0.06766 0.02844 ++ {0.0} {} {} 38.04752 0.94295 0.35279 ++ {0.0} {} 0.0 0.0721 0 {} 0 0 0
43 {} 3.35099 0.11427 0.06354 ++ {0.0} {} {} 37.50396 0.81233 0.46649 ++ {0.0} {} 0.0 0.0828 0 {} 0 0 0
44 {} 3.18612 0.08452 0.08056 ++ {0.0} {} {} 37.55743 0.43769 0.89625 ++ {0.0} {} 0.0 0.1233 0 {} 0 0 0
45 {} 3.13380 0.10836 0.10272 ++ {0.0} {} {} 36.41971 1.21552 1.13060 ++ {0.0} {} 0.0 0.1205 0 {} 0 0 0
46 {} 2.60805 0.08333 0.09539 ++ {0.0} {} {} 36.46865 0.85337 0.98974 ++ {0.0} {} 0.0 0.1637 0 {} 0 0 0
47 {} 2.25753 0.10229 0.36823 ++ {0.0} {} {} 36.33862 0.74534 2.14007 ++ {0.0} {} 0.0 2.4198 0 {} 0 0 0
48 {} 2.07503 0.08312 0.14176 ++ {0.0} {} {} 36.28661 0.54862 0.76589 ++ {0.0} {} 0.0 0.2766 0 {} 0 0 0
49 {} 1.94443 0.05858 0.06896 ++ {0.0} {} {} 36.32431 0.52015 0.59719 ++ {0.0} {} 0.0 0.1607 0 {} 0 0 0
50 {} 2.50683 0.06838 0.09769 ++ {0.0} {} {} 34.18690 0.93591 1.55603 ++ {0.0} {} 0.0 0.8500 0 {} 0 0 0
51 {} 2.36781 0.08926 0.12751 ++ {0.0} {} {} 33.97556 0.81388 1.16268 ++ {0.0} {} 0.0 2.2065 0 {} 0 0 0
52 {} 2.10297 0.08943 0.12775 ++ {0.0} {} {} 33.93763 0.78600 1.02915 ++ {0.0} {} 0.0 0.2091 0 {} 0 0 0
53 {} 2.26231 0.06838 0.09769 ++ {0.0} {} {} 33.82989 0.80520 1.34636 ++ {0.0} {} 0.0 0.7126 0 {} 0 0 0
54 {} 1.89344 0.05207 0.06149 ++ {0.0} {} {} 33.63530 0.63779 0.74417 ++ {0.0} {} 0.0 0.1612 0 {} 0 0 0
55 {} 2.05036 0.12362 0.22544 ++ {0.0} {} {} 33.56703 0.98269 1.33636 ++ {0.0} {} 0.0 0.2498 0 {} 0 0 0
56 {} 2.27675 0.08318 0.10378 ++ {0.0} {} {} 32.21200 0.93391 1.17443 ++ {0.0} {} 0.0 0.1829 0 {} 0 0 0
57 {} 2.57277 0.07691 0.11709 ++ {0.0} {} {} 32.04450 0.79021 1.12937 ++ {0.0} {} 0.0 0.3041 0 {} 0 0 0
58 {} 2.06887 0.06742 0.00914 ++ {0.0} {} {} 31.63377 0.28317 0.06865 ++ {0.0} {} 0.0 0.0661 0 {} 0 0 0
59 {} 1.59471 0.04186 0.03272 ++ {0.0} {} {} 31.61473 0.87378 0.69078 ++ {0.0} {} 0.0 0.0992 0 {} 0 0 0
60 {} 1.78149 0.09995 0.14278 ++ {0.0} {} {} 30.76929 1.17311 1.84403 ++ {0.0} {} 0.0 0.4397 0 {} 0 0 0
61 {} 1.65203 0.03819 0.06811 ++ {0.0} {} {} 30.67634 0.84974 0.70194 ++ {0.0} {} 0.0 0.1059 0 {} 0 0 0
62 {} 4.26320 0.04464 0.06377 ++ {0.0} {} {} 30.46087 0.72760 0.33890 ++ {0.0} {} 0.0 0.0774 0 {} 0 0 0
63 {} 4.20962 0.02419 0.03917 ++ {0.0} {} {} 30.37461 0.61661 0.40573 ++ {0.0} {} 0.0 0.0897 0 {} 0 0 0
64 {} 2.06461 0.13151 0.18787 ++ {0.0} {} {} 30.21810 0.46840 2.29696 ++ {0.0} {} 0.0 0.8489 0 {} 0 0 0
65 {} 1.93912 0.14203 0.20290 ++ {0.0} {} {} 30.34645 1.07352 1.53360 ++ {0.0} {} 0.0 1.0013 0 {} 0 0 0
66 {} 2.25384 0.14203 0.20290 ++ {0.0} {} {} 30.17312 0.52606 1.51632 ++ {0.0} {} 0.0 0.2680 0 {} 0 0 0
67 {} 2.36644 0.07891 0.11272 ++ {0.0} {} {} 29.40248 0.54946 1.56269 ++ {0.0} {} 0.0 0.1707 0 {} 0 0 0
68 {} 4.31204 0.05052 0.00985 ++ {0.0} {} {} 29.31595 0.68033 0.16095 ++ {0.0} {} 0.0 0.0689 0 {} 0 0 0
69 {} 2.31209 0.04734 0.06763 ++ {0.0} {} {} 29.25481 1.36850 1.95501 ++ {0.0} {} 0.0 0.1333 0 {} 0 0 0
70 {} 2.10191 0.20260 0.43882 ++ {0.0} {} {} 29.28082 1.72259 2.46085 ++ {0.0} {} 0.0 0.9163 0 {} 0 0 0
71 {} 1.75653 0.04128 0.08880 ++ {0.0} {} {} 29.16287 1.14840 1.64056 ++ {0.0} {} 0.0 0.1261 0 {} 0 0 0
72 {} 1.24277 0.07638 0.03818 ++ {0.0} {} {} 29.22876 0.93557 0.42000 ++ {0.0} {} 0.0 0.0780 0 {} 0 0 0
73 {} 2.36642 0.04953 0.07476 ++ {0.0} {} {} 28.40453 0.47696 0.81600 ++ {0.0} {} 0.0 0.1006 0 {} 0 0 0
74 {} 2.91601 0.06256 0.03964 ++ {0.0} {} {} 28.00478 0.76902 0.52847 ++ {0.0} {} 0.0 0.0890 0 {} 0 0 0
75 {} 1.99127 0.07456 0.20290 ++ {0.0} {} {} 27.36081 0.96838 1.38341 ++ {0.0} {} 0.0 0.5336 0 {} 0 0 0
76 {} 1.77397 0.07891 0.11272 ++ {0.0} {} {} 27.28575 1.08336 1.54765 ++ {0.0} {} 0.0 0.5897 0 {} 0 0 0
77 {} 1.60652 0.12476 0.33817 ++ {0.0} {} {} 27.21725 0.99819 1.42599 ++ {0.0} {} 0.0 1.3601 0 {} 0 0 0
78 {} 1.41789 0.04781 0.08685 ++ {0.0} {} {} 26.98628 1.10349 0.89277 ++ {0.0} {} 0.0 0.1044 0 {} 0 0 0
79 {} 0.90598 0.04493 0.04903 ++ {0.0} {} {} 24.99670 0.79114 0.84134 ++ {0.0} {} 0.0 0.1462 0 {} 0 0 0
80 {} 0.36462 0.04534 0.09414 ++ {0.0} {} {} 24.22674 0.80570 1.30490 ++ {0.0} {} 0.0 0.5975 0 {} 0 0 0
81 {} 0.70858 0.04261 0.08808 ++ {0.0} {} {} 23.79877 0.76944 1.28412 ++ {0.0} {} 0.0 0.6119 0 {} 0 0 0
82 {} 0.85130 0.04254 0.05618 ++ {0.0} {} {} 23.47790 0.76462 0.93080 ++ {0.0} {} 0.0 0.1997 0 {} 0 0 0
83 {} 0.94466 0.04484 0.13161 ++ {0.0} {} {} 17.33857 0.81684 1.37031 ++ {0.0} {} 0.0 0.6657 0 {} 0 0 0
84 {} 2.08478 0.02699 0.07030 ++ {0.0} {} {} 17.01203 0.44492 0.89252 ++ {0.0} {} 0.0 2.4601 0 {} 0 0 0
85 {} 0.86994 0.04464 0.10754 ++ {0.0} {} {} 13.21970 0.77572 1.30932 ++ {0.0} {} 0.0 0.7001 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 . . 8409.61328125 Hz . . . 4.796000000381 . . 30870 2
2 . . H 1 H . . 8798.94433594 Hz . . . 4.796000000381 . . 30870 2
3 . . C 13 C . aliased 4828.00195312 Hz . . . 67.1470031738 . . 30870 2
stop_
save_