Content for NMR-STAR saveframe, "spectral_peak_list_3"
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 31015
_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 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 4
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic'
_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
;
Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA.
Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH.
Lee W, Stark JL, Markley JL. (2014)
PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination.
Journal of Biomolecular NMR 60(2-3):73-5.
;
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
H1 C13
PV31_800_aromatic_gChsqc_031921.nv
5580.35693359 6034.48681641
799.963989258 201.156997681
H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9
0 {} 7.84436 0.03180 0.05985 ++ {0.0} {} {} 138.49576 0.34202 0.61164 ++ {0.0} {} 123.974060059 3.9209 0 {} 0 0 0
1 {} 7.78213 0.02874 0.08280 ++ {0.0} {} {} 138.43036 0.26817 0.61828 ++ {0.0} {} 256.781433105 8.4388 0 {} 0 0 0
2 {} 8.15757 0.02122 0.00714 ++ {0.0} {} {} 138.08372 0.03249 0.00664 ++ {0.0} {} -1.36835598946 -0.4741 0 {} 0 0 0
3 {} 8.08866 0.02880 0.06369 ++ {0.0} {} {} 137.79840 0.38775 0.65798 ++ {0.0} {} 144.550567627 3.3756 0 {} 0 0 0
4 {} 8.62816 0.01715 0.01308 ++ {0.0} {} {} 137.65259 0.34933 0.06057 ++ {0.0} {} -4.11637735367 -0.4651 0 {} 0 0 0
5 {} 8.55172 0.03316 0.00696 ++ {0.0} {} {} 137.66756 0.32870 0.02791 ++ {0.0} {} -1.30486214161 -0.4429 0 {} 0 0 0
6 {} 8.44219 0.04026 0.02907 ++ {0.0} {} {} 137.62631 0.34026 0.28964 ++ {0.0} {} -16.395652771 -0.7282 0 {} 0 0 0
7 {} 8.35039 0.02360 0.03372 ++ {0.0} {} {} 137.64252 0.29580 0.20678 ++ {0.0} {} -16.2492275238 -0.6558 0 {} 0 0 0
8 {} 8.31959 0.02885 0.04121 ++ {0.0} {} {} 137.65811 0.40533 0.38042 ++ {0.0} {} -27.6528911591 -0.7913 0 {} 0 0 0
9 {} 8.19221 0.02300 0.02743 ++ {0.0} {} {} 137.65350 0.31963 0.55739 ++ {0.0} {} -62.3164596558 -2.9847 0 {} 0 0 0
10 {} 8.15981 0.02667 0.04430 ++ {0.0} {} {} 137.63847 0.27955 0.65010 ++ {0.0} {} 342.341278076 15.0029 0 {} 0 0 0
11 {} 7.98900 0.03410 0.04871 ++ {0.0} {} {} 137.68437 0.39735 0.34512 ++ {0.0} {} 24.4374713898 0.7216 0 {} 0 0 0
12 {} 7.93392 0.01836 0.02623 ++ {0.0} {} {} 137.63887 0.28834 0.06157 ++ {0.0} {} 7.09501123428 0.4776 0 {} 0 0 0
13 {} 7.89626 0.05680 0.03153 ++ {0.0} {} {} 137.63972 0.40860 0.18601 ++ {0.0} {} 9.82936668396 0.5447 0 {} 0 0 0
14 {} 7.80972 0.01836 0.02623 ++ {0.0} {} {} 137.63013 0.22761 0.01884 ++ {0.0} {} 6.37475395203 0.4441 0 {} 0 0 0
15 {} 7.71912 0.03043 0.01558 ++ {0.0} {} {} 137.66348 0.40382 0.19163 ++ {0.0} {} 6.35259246826 0.5330 0 {} 0 0 0
16 {} 8.41823 0.01303 0.00170 ++ {0.0} {} {} 137.59377 0.35500 0.00886 ++ {0.0} {} -0.430661261082 -0.4307 0 {} 0 0 0
17 {} 7.79188 0.05343 0.01321 ++ {0.0} {} {} 137.58653 0.38296 0.16289 ++ {0.0} {} 6.09749031067 0.5282 0 {} 0 0 0
18 {} 7.42471 0.03179 0.10296 ++ {0.0} {} {} 133.51570 0.24319 0.49993 ++ {0.0} {} 233.255584717 6.8922 0 {} 0 0 0
19 {} 7.33442 0.01536 0.02661 ++ {0.0} {} {} 133.45700 0.39136 0.31635 ++ {0.0} {} 12.3854427338 0.6715 0 {} 0 0 0
20 {} 7.23566 0.01358 0.01908 ++ {0.0} {} {} 133.35518 0.44370 0.31281 ++ {0.0} {} 10.0720787048 0.5991 0 {} 0 0 0
21 {} 7.10843 0.03872 0.22855 ++ {0.0} {} {} 133.31079 0.34883 0.78038 ++ {0.0} {} 803.897949219 13.0803 0 {} 0 0 0
22 {} 6.99581 0.03603 0.08877 ++ {0.0} {} {} 133.17223 0.24831 0.46733 ++ {0.0} {} 123.223442078 3.1274 0 {} 0 0 0
23 {} 6.58895 0.03307 0.10116 ++ {0.0} {} {} 133.18036 0.25067 0.50541 ++ {0.0} {} 264.279418945 7.5947 0 {} 0 0 0
24 {} 7.65741 0.01982 0.02908 ++ {0.0} {} {} 133.08676 0.28779 0.42643 ++ {0.0} {} 32.0027313232 1.9148 0 {} 0 0 0
25 {} 6.66872 0.02226 0.01829 ++ {0.0} {} {} 133.13306 0.29106 0.06716 ++ {0.0} {} 2.6472120285 0.4795 0 {} 0 0 0
26 {} 6.63959 0.00975 0.02900 ++ {0.0} {} {} 133.16101 0.23931 0.34328 ++ {0.0} {} 22.9845809937 1.3262 0 {} 0 0 0
27 {} 8.07790 0.02021 0.02745 ++ {0.0} {} {} 131.72041 0.31981 0.44697 ++ {0.0} {} 29.3676395416 1.8311 0 {} 0 0 0
28 {} 6.97701 0.03034 0.06034 ++ {0.0} {} {} 131.03522 0.28962 0.50781 ++ {0.0} {} 90.1273117065 3.1024 0 {} 0 0 0
29 {} 7.13479 0.01723 0.01205 ++ {0.0} {} {} 120.47464 0.07097 0.04530 ++ {0.0} {} 2.21345973015 0.6252 0 {} 0 0 0
30 {} 7.13452 0.01998 0.05125 ++ {0.0} {} {} 120.04870 0.24022 0.53482 ++ {0.0} {} -332.232513428 -17.1302 0 {} 0 0 0
31 {} 7.06746 0.01836 0.02623 ++ {0.0} {} {} 120.06281 0.31107 0.11232 ++ {0.0} {} -7.1237411499 -0.5162 0 {} 0 0 0
32 {} 7.02918 0.02060 0.04711 ++ {0.0} {} {} 120.05756 0.30077 0.54820 ++ {0.0} {} -89.5948410034 -3.7867 0 {} 0 0 0
33 {} 6.77996 0.02563 0.01114 ++ {0.0} {} {} 120.07516 0.38223 0.12102 ++ {0.0} {} -4.26847267151 -0.4976 0 {} 0 0 0
34 {} 7.10409 0.01836 0.02623 ++ {0.0} {} {} 120.01215 0.30878 0.54305 ++ {0.0} {} -72.8077697754 -3.7326 0 {} 0 0 0
35 {} 6.99623 0.01836 0.02623 ++ {0.0} {} {} 119.91957 0.55013 0.43705 ++ {0.0} {} -18.042388916 -0.6803 0 {} 0 0 0
36 {} 7.13711 0.01648 0.00238 ++ {0.0} {} {} 119.61936 0.07022 0.00517 ++ {0.0} {} 0.441994965076 0.4420 0 {} 0 0 0
37 {} 6.96192 0.02210 0.05192 ++ {0.0} {} {} 119.25622 0.30208 0.62514 ++ {0.0} {} -148.149642944 -7.1797 0 {} 0 0 0
38 {} 6.89755 0.01868 0.00850 ++ {0.0} {} {} 118.77754 0.11184 0.03781 ++ {0.0} {} -1.88126266003 -0.5123 0 {} 0 0 0
39 {} 6.87350 0.01135 0.01880 ++ {0.0} {} {} 118.73895 0.02896 0.01573 ++ {0.0} {} -2.97433304787 -0.5844 0 {} 0 0 0
40 {} 6.78864 0.02909 0.01504 ++ {0.0} {} {} 118.60227 0.06699 0.01718 ++ {0.0} {} -2.81862258911 -0.4883 0 {} 0 0 0
41 {} 6.89350 0.03643 0.11382 ++ {0.0} {} {} 118.41157 0.21755 0.46196 ++ {0.0} {} 402.63494873 8.0621 0 {} 0 0 0
42 {} 6.98931 0.02779 0.01944 ++ {0.0} {} {} 118.37201 0.38217 0.20682 ++ {0.0} {} 8.18501758575 0.5783 0 {} 0 0 0
43 {} 6.87398 0.04000 0.06369 ++ {0.0} {} {} 118.37859 0.25153 0.49826 ++ {0.0} {} 348.641021729 8.2866 0 {} 0 0 0
44 {} 6.64090 0.01657 0.01199 ++ {0.0} {} {} 118.37228 0.05557 0.03586 ++ {0.0} {} -2.20958924294 -0.6285 0 {} 0 0 0
45 {} 6.79391 0.07054 0.14612 ++ {0.0} {} {} 118.19854 0.27517 0.53356 ++ {0.0} {} 653.489929199 9.0129 0 {} 0 0 0
46 {} 6.89645 0.01887 0.00220 ++ {0.0} {} {} 118.05573 0.01775 0.00119 ++ {0.0} {} -0.869156956673 -0.4405 0 {} 0 0 0
47 {} 6.64033 0.02435 0.21582 ++ {0.0} {} {} 117.98716 0.30118 0.54999 ++ {0.0} {} 339.005004883 9.8871 0 {} 0 0 0
48 {} 6.59479 0.02360 0.03372 ++ {0.0} {} {} 118.00183 0.35431 0.44553 ++ {0.0} {} 35.7930755615 1.3068 0 {} 0 0 0
49 {} 6.55828 0.01893 0.03509 ++ {0.0} {} {} 118.00369 0.38208 0.35189 ++ {0.0} {} 20.685590744 0.7682 0 {} 0 0 0
50 {} 6.50735 0.01587 0.00945 ++ {0.0} {} {} 117.98962 0.38907 0.04171 ++ {0.0} {} 1.3154540062 0.4441 0 {} 0 0 0
51 {} 6.82617 0.02460 0.01091 ++ {0.0} {} {} 117.85410 0.06678 0.02044 ++ {0.0} {} -1.89801394939 -0.5027 0 {} 0 0 0
52 {} 6.64041 0.02142 0.02037 ++ {0.0} {} {} 117.61356 0.04901 0.04564 ++ {0.0} {} -4.33665847778 -0.7967 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 C-aromatic . 'not observed' 5580.357 Hz . . . 4.787 . . 31015 3
2 . . C 13 H-aromatic . 'not observed' 6034.487 Hz . . . 125.143 . . 31015 3
stop_
save_