Content for NMR-STAR saveframe, "spectral_peak_list_6"
save_spectral_peak_list_6
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_6
_Spectral_peak_list.Entry_ID 30871
_Spectral_peak_list.ID 6
_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 3
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic'
_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 N15
20191213_JR22_gc_co_nh_S.nv
2101.41186523 9649.31054687 1399.99694824
599.607971191 150.776992798 60.7649993896
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 N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9
0 {} 8.02976 0.05793 0.06988 ++ {0.0} {} {} 30.88165 0.70008 0.92058 ++ {0.0} {} {} 126.90813 0.47061 0.61884 ++ {0.0} {} 0.0 0.0559 0 {} 0 0 0
1 {} 8.03038 0.05583 0.08098 ++ {0.0} {} {} 27.03536 0.90887 1.42121 ++ {0.0} {} {} 126.92274 0.47396 0.70116 ++ {0.0} {} 0.0 0.0735 0 {} 0 0 0
2 {} 8.02609 0.03854 0.03055 ++ {0.0} {} {} 56.15929 0.85994 0.63802 ++ {0.0} {} {} 126.83932 0.53109 0.39403 ++ {0.0} {} 0.0 0.0304 0 {} 0 0 0
3 {} 8.02737 0.05494 0.08780 ++ {0.0} {} {} 43.40115 0.74541 1.58986 ++ {0.0} {} {} 126.88626 0.48865 0.99137 ++ {0.0} {} 0.0 0.1383 0 {} 0 0 0
4 {} 7.90028 0.03457 0.05157 ++ {0.0} {} {} 56.43379 0.76326 1.41641 ++ {0.0} {} {} 126.46824 0.51436 0.86034 ++ {0.0} {} 0.0 0.0907 0 {} 0 0 0
5 {} 7.90124 0.03507 0.08535 ++ {0.0} {} {44.CD} 43.56407 0.99249 1.94741 ++ {0.0} {} {} 126.47787 0.50207 1.44562 ++ {0.0} {} 0.0 0.5381 0 {} 0 0 0
6 {} 7.90023 0.03434 0.06256 ++ {0.0} {} {} 30.72467 0.75218 1.81126 ++ {0.0} {} {} 126.48371 0.50621 1.26878 ++ {0.0} {} 0.0 0.2138 0 {} 0 0 0
7 {} 7.89987 0.03554 0.07498 ++ {0.0} {} {44.CG} 27.05176 0.85333 1.70185 ++ {0.0} {} {} 126.48734 0.49961 1.26862 ++ {0.0} {} 0.0 0.2700 0 {} 0 0 0
8 {} 8.37243 0.04333 0.06371 ++ {0.0} {} {4.CD} 43.26409 0.68448 1.03036 ++ {0.0} {} {} 123.14576 0.79698 1.25152 ++ {0.0} {} 0.0 0.0774 0 {} 0 0 0
9 {} 8.70198 0.02874 0.03078 ++ {0.0} {} {} 36.20994 0.78471 0.83605 ++ {0.0} {} {} 123.15211 0.57913 0.61702 ++ {0.0} {} 0.0 0.0409 0 {} 0 0 0
10 {} 8.37754 0.02841 0.02480 ++ {0.0} {} {} 31.06308 0.94837 0.78318 ++ {0.0} {} {} 123.13084 0.68945 0.56936 ++ {0.0} {} 0.0 0.0326 0 {} 0 0 0
11 {} 8.37827 0.03255 0.03344 ++ {0.0} {} {4.CG} 27.06101 1.00275 1.03737 ++ {0.0} {} {} 123.09815 0.71854 0.74445 ++ {0.0} {} 0.0 0.0397 0 {} 0 0 0
12 {} 8.28042 0.03450 0.02139 ++ {0.0} {} {} 59.46359 0.83379 0.32010 ++ {0.0} {} {} 122.63612 0.50615 0.19431 ++ {0.0} {} 0.0 0.0237 0 {} 0 0 0
13 {} 8.29004 0.03944 0.06158 ++ {0.0} {} {32.CD} 43.44072 0.79222 1.41454 ++ {0.0} {} {} 122.61199 0.47703 0.74675 ++ {0.0} {} 0.0 0.0881 0 {} 0 0 0
14 {} 8.28753 0.03424 0.03867 ++ {0.0} {} {} 30.63251 0.81004 0.95767 ++ {0.0} {} {} 122.63088 0.47623 0.56302 ++ {0.0} {} 0.0 0.0468 0 {} 0 0 0
15 {} 8.28542 0.02984 0.03179 ++ {0.0} {} {32.CG} 28.54443 0.91142 0.98082 ++ {0.0} {} {} 122.62577 0.49853 0.53649 ++ {0.0} {} 0.0 0.0414 0 {} 0 0 0
16 {} 8.38141 0.02816 0.04644 ++ {0.0} {} {} 66.99545 0.85218 1.66805 ++ {0.0} {} {} 122.40806 0.65901 1.16949 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0
17 {} 8.40431 0.02782 0.01275 ++ {0.0} {} {} 38.75271 0.73829 0.35056 ++ {0.0} {} {} 122.28815 0.68100 0.32336 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0
18 {} 8.38436 0.03413 0.05492 ++ {0.0} {} {27.CG2} 21.68558 0.77952 1.64813 ++ {0.0} {} {} 122.38647 0.66212 1.18755 ++ {0.0} {} 0.0 0.1321 0 {} 0 0 0
19 {} 8.28319 0.03423 0.05652 ++ {0.0} {} {33.CA} 56.91735 0.69193 1.20808 ++ {0.0} {} {} 121.86776 0.55703 1.13098 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0
20 {} 8.45883 0.01484 0.03433 ++ {0.0} {} {} 36.38804 0.71171 0.73961 ++ {0.0} {} {} 122.05336 0.85553 0.90686 ++ {0.0} {} 0.0 0.0398 0 {} 0 0 0
21 {} 8.21060 0.06838 0.09769 ++ {0.0} {} {} 36.45464 0.75822 1.02209 ++ {0.0} {} {} 121.90366 0.23099 0.68502 ++ {0.0} {} 0.0 0.0587 0 {} 0 0 0
22 {} 8.26735 0.06493 0.09232 ++ {0.0} {} {} 33.89730 0.72711 1.06866 ++ {0.0} {} {} 122.00718 0.99656 1.37221 ++ {0.0} {} 0.0 0.0722 0 {} 0 0 0
23 {} 8.47892 0.01181 0.01228 ++ {0.0} {} {} 56.43920 0.76707 0.36486 ++ {0.0} {} {} 121.71159 0.86569 0.40710 ++ {0.0} {} 0.0 0.0251 0 {} 0 0 0
24 {} 8.42398 0.01829 0.03668 ++ {0.0} {} {} 56.75436 0.78936 0.69718 ++ {0.0} {} {} 121.65388 1.05488 0.95307 ++ {0.0} {} 0.0 0.0343 0 {} 0 0 0
25 {} 8.20915 0.01578 0.02254 ++ {0.0} {} {} 56.73312 0.83659 0.02340 ++ {0.0} {} {} 121.73070 0.88041 0.02458 ++ {0.0} {} 0.0 0.0194 0 {} 0 0 0
26 {} 8.24773 0.04088 0.04079 ++ {0.0} {} {} 56.14971 0.93524 0.93212 ++ {0.0} {} {} 121.69691 0.88562 0.88282 ++ {0.0} {} 0.0 0.0381 0 {} 0 0 0
27 {} 8.25021 0.04266 0.10028 ++ {0.0} {} {32.CD} 43.36315 0.70515 1.53259 ++ {0.0} {} {} 121.58785 0.54838 1.21221 ++ {0.0} {} 0.0 0.1738 0 {} 0 0 0
28 {} 8.47754 0.02498 0.02752 ++ {0.0} {} {} 43.27055 0.70364 0.78254 ++ {0.0} {} {} 121.69268 0.71315 0.79350 ++ {0.0} {} 0.0 0.0431 0 {} 0 0 0
29 {} 8.28204 0.03758 0.12775 ++ {0.0} {} {33.CB} 36.54161 1.05650 1.90196 ++ {0.0} {} {} 121.84943 0.57002 1.57070 ++ {0.0} {} 0.0 0.2137 0 {} 0 0 0
30 {} 8.41940 0.04647 0.08860 ++ {0.0} {} {} 36.26986 0.71635 1.04946 ++ {0.0} {} {} 121.79602 0.87341 1.51073 ++ {0.0} {} 0.0 0.0715 0 {} 0 0 0
31 {} 8.62033 0.06801 0.02526 ++ {0.0} {} {} 34.00829 0.84947 0.52989 ++ {0.0} {} {} 121.57979 0.97406 0.63322 ++ {0.0} {} 0.0 0.0278 0 {} 0 0 0
32 {} 8.47343 0.02630 0.03757 ++ {0.0} {} {} 33.80122 0.69597 0.79374 ++ {0.0} {} {} 121.62789 0.91007 1.02465 ++ {0.0} {} 0.0 0.0445 0 {} 0 0 0
33 {} 8.24959 0.03676 0.06731 ++ {0.0} {} {} 31.14144 0.89003 1.49896 ++ {0.0} {} {} 121.59808 0.57055 0.96960 ++ {0.0} {} 0.0 0.0812 0 {} 0 0 0
34 {} 8.25344 0.04629 0.06561 ++ {0.0} {} {32.CG} 27.20943 0.70099 1.06175 ++ {0.0} {} {} 121.59039 0.57411 0.95657 ++ {0.0} {} 0.0 0.0788 0 {} 0 0 0
35 {} 8.19414 0.03293 0.05538 ++ {0.0} {} {} 58.98396 0.82403 1.67587 ++ {0.0} {} {} 121.16512 0.47845 0.85552 ++ {0.0} {} 0.0 0.1231 0 {} 0 0 0
36 {} 8.40268 0.03516 0.01624 ++ {0.0} {} {} 50.77225 0.75441 0.32989 ++ {0.0} {} {} 121.18963 0.51013 0.22307 ++ {0.0} {} 0.0 0.0245 0 {} 0 0 0
37 {} 8.36014 0.03491 0.13231 ++ {0.0} {} {31.CD} 43.43361 0.79038 1.89993 ++ {0.0} {} {} 121.37975 0.60777 1.51787 ++ {0.0} {} 0.0 0.2824 0 {} 0 0 0
38 {} 8.44090 0.07999 0.09799 ++ {0.0} {} {} 33.84046 0.70475 0.97231 ++ {0.0} {} {} 121.34560 0.76949 1.08912 ++ {0.0} {} 0.0 0.0617 0 {} 0 0 0
39 {} 8.19405 0.03742 0.10418 ++ {0.0} {} {12.CG} 34.14917 0.82642 1.85440 ++ {0.0} {} {} 121.17405 0.47775 1.22163 ++ {0.0} {} 0.0 0.3215 0 {} 0 0 0
40 {} 8.40135 0.03539 0.03596 ++ {0.0} {} {} 32.08285 1.06908 1.10653 ++ {0.0} {} {} 121.28111 0.69109 0.70395 ++ {0.0} {} 0.0 0.0390 0 {} 0 0 0
41 {} 8.35907 0.03820 0.06724 ++ {0.0} {} {} 31.00497 0.87968 1.67969 ++ {0.0} {} {} 121.39102 0.55925 1.11080 ++ {0.0} {} 0.0 0.1137 0 {} 0 0 0
42 {} 8.35933 0.03736 0.07388 ++ {0.0} {} {31.CG} 27.38819 0.66099 1.20611 ++ {0.0} {} {} 121.37370 0.61650 1.25525 ++ {0.0} {} 0.0 0.1311 0 {} 0 0 0
43 {} 8.52003 0.03968 0.03385 ++ {0.0} {} {} 63.31894 0.64976 0.59380 ++ {0.0} {} {} 120.89281 0.56466 0.51603 ++ {0.0} {} 0.0 0.0352 0 {} 0 0 0
44 {} 7.78873 0.03909 0.06469 ++ {0.0} {} {} 60.14372 0.82703 1.61800 ++ {0.0} {} {} 120.83245 0.49206 0.89256 ++ {0.0} {} 0.0 0.1166 0 {} 0 0 0
45 {} 8.18049 0.01727 0.00061 ++ {0.0} {} {} 57.06285 0.98374 0.01079 ++ {0.0} {} {} 120.99872 0.80232 0.00877 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0
46 {} 8.51733 0.03333 0.04578 ++ {0.0} {} {3.CD} 50.72000 0.78830 1.09863 ++ {0.0} {} {} 120.88601 0.55176 0.76897 ++ {0.0} {} 0.0 0.0631 0 {} 0 0 0
47 {} 7.78821 0.04017 0.09745 ++ {0.0} {} {25.CG} 37.13876 0.87438 1.89228 ++ {0.0} {} {} 120.82912 0.47511 1.12844 ++ {0.0} {} 0.0 0.2809 0 {} 0 0 0
48 {} 8.51796 0.03884 0.05114 ++ {0.0} {} {} 32.15108 0.81604 1.18758 ++ {0.0} {} {} 120.88631 0.53101 0.74660 ++ {0.0} {} 0.0 0.0644 0 {} 0 0 0
49 {} 8.51843 0.04277 0.07198 ++ {0.0} {} {3.CG} 27.53010 0.92174 1.58600 ++ {0.0} {} {} 120.89215 0.56562 1.03491 ++ {0.0} {} 0.0 0.0961 0 {} 0 0 0
50 {} 8.39304 0.02827 0.01187 ++ {0.0} {} {} 60.36991 0.55032 0.22980 ++ {0.0} {} {} 120.54205 0.60515 0.25269 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0
51 {} 8.23933 0.03087 0.06159 ++ {0.0} {} {} 59.00301 0.86480 1.58923 ++ {0.0} {} {} 120.44034 0.49117 0.78996 ++ {0.0} {} 0.0 0.0977 0 {} 0 0 0
52 {} 8.13309 0.03347 0.02760 ++ {0.0} {} {} 56.96567 0.95821 0.56799 ++ {0.0} {} {} 120.59997 0.73148 0.43209 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0
53 {} 7.85676 0.03714 0.07270 ++ {0.0} {} {} 57.01979 0.98161 1.83983 ++ {0.0} {} {} 120.61680 0.62338 1.25113 ++ {0.0} {} 0.0 0.2064 0 {} 0 0 0
54 {} 8.09991 0.00615 0.00057 ++ {0.0} {} {} 56.67530 0.88156 0.03693 ++ {0.0} {} {} 120.66428 0.50539 0.02117 ++ {0.0} {} 0.0 0.0195 0 {} 0 0 0
55 {} 8.36878 0.03617 0.06338 ++ {0.0} {} {} 55.12576 0.86971 1.66979 ++ {0.0} {} {} 120.55792 0.62303 1.18736 ++ {0.0} {} 0.0 0.1290 0 {} 0 0 0
56 {} 8.46949 0.03049 0.07286 ++ {0.0} {} {} 38.38263 0.69599 1.65412 ++ {0.0} {} {} 120.70560 0.49746 1.20683 ++ {0.0} {} 0.0 0.2565 0 {} 0 0 0
57 {} 8.23866 0.03753 0.09001 ++ {0.0} {} {34.CG} 36.33051 0.64116 1.51388 ++ {0.0} {} {} 120.44238 0.79805 1.97996 ++ {0.0} {} 0.0 0.2714 0 {} 0 0 0
58 {} 8.13454 0.02547 0.11272 ++ {0.0} {} {20.CG} 36.50169 0.79033 1.47700 ++ {0.0} {} {} 120.65269 0.60564 1.15429 ++ {0.0} {} 0.0 0.1020 0 {} 0 0 0
59 {} 8.07489 0.01894 0.02999 ++ {0.0} {} {} 36.49509 0.74846 0.44046 ++ {0.0} {} {} 120.54228 0.63999 0.37663 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0
60 {} 7.85785 0.03707 0.12751 ++ {0.0} {} {} 36.48756 0.79923 1.78145 ++ {0.0} {} {} 120.61797 0.63161 1.37137 ++ {0.0} {} 0.0 0.5625 0 {} 0 0 0
61 {} 8.39038 0.03381 0.08400 ++ {0.0} {} {} 35.59581 1.03741 1.49293 ++ {0.0} {} {} 120.48971 0.51826 1.29836 ++ {0.0} {} 0.0 0.2828 0 {} 0 0 0
62 {} 8.36966 0.03916 0.09949 ++ {0.0} {} {43.CB} 34.10659 0.96626 1.70223 ++ {0.0} {} {} 120.56647 0.66260 1.45101 ++ {0.0} {} 0.0 0.3477 0 {} 0 0 0
63 {} 8.09156 0.03490 0.04255 ++ {0.0} {} {} 59.19182 0.79476 0.99265 ++ {0.0} {} {} 120.25169 0.72152 0.92232 ++ {0.0} {} 0.0 0.0510 0 {} 0 0 0
64 {} 8.08993 0.03529 0.07816 ++ {0.0} {} {} 43.58949 0.99536 1.91866 ++ {0.0} {} {} 120.18509 0.62312 1.38859 ++ {0.0} {} 0.0 0.3628 0 {} 0 0 0
65 {} 7.82192 0.03328 0.05963 ++ {0.0} {} {6.CD} 43.30547 0.71579 1.57536 ++ {0.0} {} {} 120.38977 0.46459 0.84634 ++ {0.0} {} 0.0 0.1425 0 {} 0 0 0
66 {} 8.51363 0.03531 0.07753 ++ {0.0} {} {14.CG} 35.64995 0.80863 1.83206 ++ {0.0} {} {} 120.07262 0.45460 1.05508 ++ {0.0} {} 0.0 0.3024 0 {} 0 0 0
67 {} 8.09000 0.03443 0.06060 ++ {0.0} {} {} 29.94141 0.84578 1.77698 ++ {0.0} {} {} 120.19270 0.62500 1.23724 ++ {0.0} {} 0.0 0.1647 0 {} 0 0 0
68 {} 7.82283 0.02722 0.04284 ++ {0.0} {} {} 29.95619 0.78963 1.34344 ++ {0.0} {} {} 120.35080 0.47259 0.72783 ++ {0.0} {} 0.0 0.0832 0 {} 0 0 0
69 {} 8.09186 0.03304 0.05533 ++ {0.0} {} {} 27.12795 0.79311 1.54052 ++ {0.0} {} {} 120.26245 0.61361 1.15786 ++ {0.0} {} 0.0 0.1263 0 {} 0 0 0
70 {} 7.82267 0.02868 0.04948 ++ {0.0} {} {6.CG} 27.21889 0.67111 1.04529 ++ {0.0} {} {} 120.40820 0.64367 1.18798 ++ {0.0} {} 0.0 0.0865 0 {} 0 0 0
71 {} 8.08358 0.03118 0.03526 ++ {0.0} {} {} 60.53344 0.95060 1.10915 ++ {0.0} {} {} 120.04008 0.43564 0.50734 ++ {0.0} {} 0.0 0.0458 0 {} 0 0 0
72 {} 8.51419 0.03598 0.05301 ++ {0.0} {} {} 59.36038 0.68465 1.15610 ++ {0.0} {} {} 120.04703 0.45819 0.74663 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0
73 {} 8.29664 0.03461 0.05584 ++ {0.0} {} {} 58.34491 0.70333 1.20312 ++ {0.0} {} {} 119.89647 0.67421 1.13706 ++ {0.0} {} 0.0 0.0963 0 {} 0 0 0
74 {} 8.26957 0.03775 0.03120 ++ {0.0} {} {} 45.53662 0.96171 0.82127 ++ {0.0} {} {} 119.82076 0.58803 0.50216 ++ {0.0} {} 0.0 0.0334 0 {} 0 0 0
75 {} 8.29655 0.03667 0.07892 ++ {0.0} {} {} 34.26250 0.71744 1.82989 ++ {0.0} {} {} 119.91074 0.62912 1.35218 ++ {0.0} {} 0.0 0.2807 0 {} 0 0 0
76 {} 8.41831 0.03249 0.04209 ++ {0.0} {} {} 65.21957 0.73869 0.98828 ++ {0.0} {} {} 119.42712 0.51359 0.68712 ++ {0.0} {} 0.0 0.0578 0 {} 0 0 0
77 {} 8.48164 0.03213 0.03069 ++ {0.0} {} {} 63.75765 0.70468 0.64833 ++ {0.0} {} {} 119.49580 0.68510 0.63104 ++ {0.0} {} 0.0 0.0354 0 {} 0 0 0
78 {} 8.01579 0.03470 0.07329 ++ {0.0} {} {} 59.25664 0.69051 1.49940 ++ {0.0} {} {} 119.40760 0.50797 1.08556 ++ {0.0} {} 0.0 0.1576 0 {} 0 0 0
79 {} 8.34789 0.03517 0.06633 ++ {0.0} {} {} 58.33766 0.69813 1.52246 ++ {0.0} {} {} 119.43856 0.53228 1.08897 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0
80 {} 8.47822 0.03180 0.04372 ++ {0.0} {} {} 50.86476 0.70353 0.89112 ++ {0.0} {} {} 119.48668 0.77386 0.99302 ++ {0.0} {} 0.0 0.0522 0 {} 0 0 0
81 {} 8.41944 0.03264 0.04827 ++ {0.0} {} {} 50.96613 0.80967 1.32362 ++ {0.0} {} {} 119.41392 0.53269 0.79737 ++ {0.0} {} 0.0 0.0751 0 {} 0 0 0
82 {} 7.82963 0.03355 0.05866 ++ {0.0} {} {} 41.34221 0.69379 1.47551 ++ {0.0} {} {} 119.49104 0.66583 1.21607 ++ {0.0} {} 0.0 0.1516 0 {} 0 0 0
83 {} 8.07465 0.02113 0.02029 ++ {0.0} {} {} 34.14640 0.86293 0.36170 ++ {0.0} {} {} 119.44119 0.53078 0.22248 ++ {0.0} {} 0.0 0.0242 0 {} 0 0 0
84 {} 8.34942 0.03489 0.09385 ++ {0.0} {} {40.CG} 33.60425 0.89230 1.88093 ++ {0.0} {} {} 119.43034 0.52896 1.51517 ++ {0.0} {} 0.0 0.4667 0 {} 0 0 0
85 {} 8.01721 0.03368 0.07039 ++ {0.0} {} {11.CG} 32.85708 0.67745 1.87755 ++ {0.0} {} {} 119.41534 0.51217 1.24635 ++ {0.0} {} 0.0 0.2709 0 {} 0 0 0
86 {} 8.48123 0.03279 0.04786 ++ {0.0} {} {} 32.21587 0.77902 1.13276 ++ {0.0} {} {} 119.49618 0.72102 1.04245 ++ {0.0} {} 0.0 0.0673 0 {} 0 0 0
87 {} 8.42035 0.03769 0.05287 ++ {0.0} {} {} 32.18224 0.79983 1.34090 ++ {0.0} {} {} 119.38863 0.51083 0.77898 ++ {0.0} {} 0.0 0.0806 0 {} 0 0 0
88 {} 8.41729 0.03455 0.05539 ++ {0.0} {} {} 27.89102 0.68465 1.15316 ++ {0.0} {} {} 119.37868 0.47094 0.76745 ++ {0.0} {} 0.0 0.1033 0 {} 0 0 0
89 {} 8.47845 0.03753 0.05657 ++ {0.0} {} {} 27.39062 0.73086 1.05484 ++ {0.0} {} {} 119.51461 0.75100 1.08473 ++ {0.0} {} 0.0 0.0687 0 {} 0 0 0
90 {} 7.82830 0.02584 0.04287 ++ {0.0} {} {} 24.54008 1.10804 1.58291 ++ {0.0} {} {} 119.51187 0.70774 1.17842 ++ {0.0} {} 0.0 0.1064 0 {} 0 0 0
91 {} 8.22993 0.03779 0.08059 ++ {0.0} {} {} 58.91589 0.71161 1.83227 ++ {0.0} {} {} 119.17777 0.65021 1.33691 ++ {0.0} {} 0.0 0.2462 0 {} 0 0 0
92 {} 7.97438 0.03693 0.06110 ++ {0.0} {} {} 58.43859 0.88649 1.98340 ++ {0.0} {} {} 119.11631 0.61390 1.22571 ++ {0.0} {} 0.0 0.1634 0 {} 0 0 0
93 {} 7.81177 0.03764 0.07225 ++ {0.0} {} {} 58.26598 0.71361 1.59462 ++ {0.0} {} {} 119.20012 0.62185 1.31326 ++ {0.0} {} 0.0 0.1851 0 {} 0 0 0
94 {} 7.79725 0.03329 0.05860 ++ {0.0} {} {} 55.65726 0.68758 1.34012 ++ {0.0} {} {} 119.07138 0.50178 0.98769 ++ {0.0} {} 0.0 0.1340 0 {} 0 0 0
95 {} 7.97105 0.03348 0.07493 ++ {0.0} {} {19.CD} 43.52003 1.03199 1.78532 ++ {0.0} {} {} 119.16644 0.66140 1.31950 ++ {0.0} {} 0.0 0.3218 0 {} 0 0 0
96 {} 8.23712 0.03229 0.08215 ++ {0.0} {} {7.CG} 37.06670 0.96325 1.87880 ++ {0.0} {} {} 119.12827 0.64604 1.34425 ++ {0.0} {} 0.0 0.3897 0 {} 0 0 0
97 {} 7.80959 0.03653 0.09139 ++ {0.0} {} {8.CG} 36.50622 0.93752 1.86970 ++ {0.0} {} {} 119.17381 0.64570 1.35044 ++ {0.0} {} 0.0 0.5122 0 {} 0 0 0
98 {} 8.22387 0.03347 0.07643 ++ {0.0} {} {7.CB} 34.12365 0.86775 1.85729 ++ {0.0} {} {} 119.22758 0.54016 1.34705 ++ {0.0} {} 0.0 0.3646 0 {} 0 0 0
99 {} 7.97569 0.03562 0.08465 ++ {0.0} {} {} 34.07005 0.91990 1.88172 ++ {0.0} {} {} 119.11713 0.61454 1.34940 ++ {0.0} {} 0.0 0.4274 0 {} 0 0 0
100 {} 7.96974 0.03071 0.05760 ++ {0.0} {} {} 30.60572 0.94839 1.73368 ++ {0.0} {} {} 119.16625 0.65790 1.21153 ++ {0.0} {} 0.0 0.1523 0 {} 0 0 0
101 {} 7.97052 0.03359 0.06070 ++ {0.0} {} {19.CG} 27.44192 0.66639 1.22958 ++ {0.0} {} {} 119.16315 0.65692 1.19393 ++ {0.0} {} 0.0 0.1444 0 {} 0 0 0
102 {} 8.40273 0.04461 0.03501 ++ {0.0} {} {} 60.50200 0.76715 0.54204 ++ {0.0} {} {} 118.84593 0.54572 0.38558 ++ {0.0} {} 0.0 0.0296 0 {} 0 0 0
103 {} 9.01176 0.03988 0.06068 ++ {0.0} {} {} 59.08516 0.97049 1.57435 ++ {0.0} {} {} 118.79837 0.66874 1.10730 ++ {0.0} {} 0.0 0.0956 0 {} 0 0 0
104 {} 7.87858 0.03540 0.06616 ++ {0.0} {} {} 59.01498 0.87820 1.75291 ++ {0.0} {} {} 118.80163 0.66836 1.23268 ++ {0.0} {} 0.0 0.1722 0 {} 0 0 0
105 {} 8.40245 0.03299 0.07738 ++ {0.0} {} {} 37.08442 1.02389 1.88926 ++ {0.0} {} {} 118.84264 0.56026 1.26229 ++ {0.0} {} 0.0 0.2431 0 {} 0 0 0
106 {} 7.87829 0.03379 0.08158 ++ {0.0} {} {15.CG} 34.08239 0.93189 1.89280 ++ {0.0} {} {} 118.78755 0.65523 1.31896 ++ {0.0} {} 0.0 0.4589 0 {} 0 0 0
107 {} 9.01144 0.03764 0.09105 ++ {0.0} {} {} 33.59349 0.95273 1.85585 ++ {0.0} {} {} 118.79893 0.65193 1.30164 ++ {0.0} {} 0.0 0.2983 0 {} 0 0 0
108 {} 7.98369 0.03524 0.08131 ++ {0.0} {} {39.CG} 36.22587 0.72929 1.89661 ++ {0.0} {} {} 118.45953 0.61406 1.28417 ++ {0.0} {} 0.0 0.3377 0 {} 0 0 0
109 {} 8.06771 0.03206 0.04855 ++ {0.0} {} {36.CG} 26.49090 0.75419 1.07741 ++ {0.0} {} {} 117.53139 0.43585 0.64401 ++ {0.0} {} 0.0 0.0733 0 {} 0 0 0
110 {} 8.25468 0.03356 0.05011 ++ {0.0} {} {} 60.19382 0.77945 1.44614 ++ {0.0} {} {} 117.30520 0.60873 1.09858 ++ {0.0} {} 0.0 0.0964 0 {} 0 0 0
111 {} 8.06788 0.02824 0.04198 ++ {0.0} {} {} 59.65764 0.94611 1.55699 ++ {0.0} {} {} 117.37002 0.69994 1.08881 ++ {0.0} {} 0.0 0.0775 0 {} 0 0 0
112 {} 7.88359 0.03031 0.05593 ++ {0.0} {} {} 58.78735 0.68442 1.43913 ++ {0.0} {} {} 117.35590 0.67726 1.21026 ++ {0.0} {} 0.0 0.1462 0 {} 0 0 0
113 {} 7.56560 0.03173 0.03639 ++ {0.0} {} {} 56.64568 0.90848 1.07087 ++ {0.0} {} {} 117.36204 0.67329 0.79776 ++ {0.0} {} 0.0 0.0466 0 {} 0 0 0
114 {} 8.06734 0.03012 0.06578 ++ {0.0} {} {36.CD} 43.38584 0.87833 1.93361 ++ {0.0} {} {} 117.36793 0.68698 1.30811 ++ {0.0} {} 0.0 0.2469 0 {} 0 0 0
115 {} 7.56241 0.03562 0.07400 ++ {0.0} {} {42.CD} 43.49648 0.87919 1.89028 ++ {0.0} {} {} 117.32449 0.64252 1.30591 ++ {0.0} {} 0.0 0.2844 0 {} 0 0 0
116 {} 8.25560 0.03607 0.08208 ++ {0.0} {} {26.CG} 35.05103 0.94520 1.83408 ++ {0.0} {} {} 117.28475 0.54254 1.28487 ++ {0.0} {} 0.0 0.3331 0 {} 0 0 0
117 {} 7.88352 0.03158 0.07235 ++ {0.0} {} {16.CG} 33.97734 0.78065 1.79695 ++ {0.0} {} {} 117.34669 0.66876 1.35079 ++ {0.0} {} 0.0 0.4200 0 {} 0 0 0
118 {} 7.56289 0.03323 0.05656 ++ {0.0} {} {} 30.61488 0.94538 1.67677 ++ {0.0} {} {} 117.33247 0.65855 1.13324 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0
119 {} 8.06662 0.02740 0.05217 ++ {0.0} {} {} 29.66829 0.94975 1.35679 ++ {0.0} {} {} 117.38832 0.63178 1.17514 ++ {0.0} {} 0.0 0.1159 0 {} 0 0 0
120 {} 8.06563 0.03130 0.06403 ++ {0.0} {} {} 28.05676 0.91469 1.34529 ++ {0.0} {} {} 117.34405 0.67397 1.20429 ++ {0.0} {} 0.0 0.1295 0 {} 0 0 0
121 {} 7.56132 0.03053 0.05023 ++ {0.0} {} {42.CG} 27.51219 0.78920 1.49183 ++ {0.0} {} {} 117.31856 0.61108 1.12914 ++ {0.0} {} 0.0 0.1190 0 {} 0 0 0
122 {} 8.21915 0.02196 0.00026 ++ {0.0} {} {} 34.05749 0.92312 0.01241 ++ {0.0} {} {} 115.97124 0.55979 0.00753 ++ {0.0} {} 0.0 0.0193 0 {} 0 0 0
123 {} 7.44230 0.03469 0.06186 ++ {0.0} {} {} 58.43281 0.72717 1.48765 ++ {0.0} {} {} 114.59956 0.48375 0.87616 ++ {0.0} {} 0.0 0.1207 0 {} 0 0 0
124 {} 7.44300 0.03660 0.08596 ++ {0.0} {} {41.CG} 36.12800 0.86860 1.87400 ++ {0.0} {} {} 114.61000 0.48260 1.31100 ++ {0.0} {} 0.0 0.3417 0 {} 0 0 0
125 {} 7.52782 0.02361 0.03776 ++ {0.0} {} {} 57.45712 0.83115 1.29883 ++ {0.0} {} {} 112.05956 0.73232 1.15011 ++ {0.0} {} 0.0 0.0695 0 {} 0 0 0
126 {} 6.81537 0.02522 0.03313 ++ {0.0} {} {} 57.50692 1.05125 1.57788 ++ {0.0} {} {} 111.89182 0.71315 1.03498 ++ {0.0} {} 0.0 0.0608 0 {} 0 0 0
127 {} 6.86246 0.03083 0.03299 ++ {0.0} {} {} 56.13316 1.12109 1.17313 ++ {0.0} {} {} 111.86948 0.82038 0.86332 ++ {0.0} {} 0.0 0.0401 0 {} 0 0 0
128 {} 7.60355 0.03682 0.05260 ++ {0.0} {} {} 34.06796 1.03717 0.85567 ++ {0.0} {} {} 111.88609 0.80994 0.66537 ++ {0.0} {} 0.0 0.0325 0 {} 0 0 0
129 {} 7.53094 0.04016 0.05768 ++ {0.0} {} {} 34.13614 0.95934 1.65804 ++ {0.0} {} {} 111.92859 1.22638 1.90561 ++ {0.0} {} 0.0 0.0947 0 {} 0 0 0
130 {} 8.73399 0.02677 0.02187 ++ {0.0} {} {} 31.11216 0.93706 0.66620 ++ {0.0} {} {} 111.80228 0.54444 0.38707 ++ {0.0} {} 0.0 0.0297 0 {} 0 0 0
131 {} 8.74221 0.04125 0.03207 ++ {0.0} {} {} 27.23719 0.65564 0.56585 ++ {0.0} {} {} 111.83038 0.54428 0.46975 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0
132 {} 7.68626 0.01833 0.00019 ++ {0.0} {} {} 58.36951 0.70090 0.00668 ++ {0.0} {} {} 111.71719 0.56038 0.00534 ++ {0.0} {} 0.0 0.0192 0 {} 0 0 0
133 {} 7.63575 0.04009 0.01419 ++ {0.0} {} {} 58.44075 0.82167 0.17636 ++ {0.0} {} {} 111.51694 0.78959 0.16947 ++ {0.0} {} 0.0 0.0214 0 {} 0 0 0
134 {} 7.46326 0.02236 0.00185 ++ {0.0} {} {} 58.67336 1.05639 0.06938 ++ {0.0} {} {} 111.67506 0.63237 0.04153 ++ {0.0} {} 0.0 0.0198 0 {} 0 0 0
135 {} 8.74014 0.04509 0.06760 ++ {0.0} {} {} 43.43491 0.75960 1.06338 ++ {0.0} {} {} 111.74520 0.47287 0.66199 ++ {0.0} {} 0.0 0.0638 0 {} 0 0 0
136 {} 7.63356 0.01052 0.01840 ++ {0.0} {} {} 34.02057 0.83168 0.58160 ++ {0.0} {} {} 111.55934 1.21488 0.95752 ++ {0.0} {} 0.0 0.0294 0 {} 0 0 0
137 {} 6.82315 0.04168 0.06905 ++ {0.0} {} {} 34.05304 1.19234 1.79409 ++ {0.0} {} {} 111.59142 1.16007 1.86548 ++ {0.0} {} 0.0 0.1239 0 {} 0 0 0
138 {} 7.68647 0.02612 0.01022 ++ {0.0} {} {} 33.40069 0.72416 0.25785 ++ {0.0} {} {} 111.68905 0.61637 0.21947 ++ {0.0} {} 0.0 0.0233 0 {} 0 0 0
139 {} 7.54258 0.01312 0.02552 ++ {0.0} {} {} 58.85429 0.65058 0.56304 ++ {0.0} {} {} 111.25010 0.79816 0.69875 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0
140 {} 7.50853 0.01523 0.02478 ++ {0.0} {} {} 58.95324 0.76477 0.42164 ++ {0.0} {} {} 111.13600 0.79062 0.43589 ++ {0.0} {} 0.0 0.0264 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-aliphatic 2 . 4202.82373047 Hz . . . 4.77799987793 . . 30871 6
2 . . C 13 C-aliphatic 1 . 10553.9335937 Hz . . . 35.071 . . 30871 6
stop_
save_