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 30871
_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 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 5
_Spectral_peak_list.Experiment_name '2D 1H-15N HSQC'
_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 H N15
20191213_JR22_ghc_co_nh_S.nv
2101.41186523 6595.65917969 1399.99694824
599.607971191 599.607971191 60.7649993896
H1.L H1.P H1.W H1.B H1.E H1.J H1.U H.L H.P H.W H.B H.E H.J H.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9
0 {} 8.03970 0.02469 0.02975 ++ {0.0} {} {} 10.18374 0.12672 0.05922 ++ {0.0} {} {} 130.69183 0.58189 0.27194 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0
1 {} 8.00861 0.04734 0.06763 ++ {0.0} {} {} 4.75989 0.13956 0.02435 ++ {0.0} {} {} 130.73070 0.33864 0.05909 ++ {0.0} {} 0.0 0.0209 0 {} 0 0 0
2 {} 7.63487 0.02242 0.00844 ++ {0.0} {} {} -0.54792 0.20333 0.08301 ++ {0.0} {} {} 129.27454 0.91241 0.34760 ++ {0.0} {} 0.0 0.0236 0 {} 0 0 0
3 {} 8.04682 0.02124 0.01435 ++ {0.0} {} {} 2.36470 0.15445 0.09176 ++ {0.0} {} {} 128.84328 0.58567 0.34796 ++ {0.0} {} 0.0 0.0271 0 {} 0 0 0
4 {} 8.11244 0.03079 0.01096 ++ {0.0} {} {} 2.36338 0.16162 0.04701 ++ {0.0} {} {} 127.92652 0.62634 0.18219 ++ {0.0} {} 0.0 0.0223 0 {} 0 0 0
5 {} 8.03651 0.05489 0.09740 ++ {0.0} {} {} 3.21413 0.13175 0.29100 ++ {0.0} {} {} 126.90218 0.46871 0.95845 ++ {0.0} {} 0.0 0.1652 0 {} 0 0 0
6 {} 8.03194 0.04970 0.08169 ++ {0.0} {} {} 1.67777 0.12503 0.34570 ++ {0.0} {} {} 126.90094 0.48220 0.70907 ++ {0.0} {} 0.0 0.0721 0 {} 0 0 0
7 {} 8.01860 0.07735 0.07106 ++ {0.0} {} {} 4.33203 0.18843 0.16341 ++ {0.0} {} {} 126.86352 0.52773 0.45765 ++ {0.0} {} 0.0 0.0337 0 {} 0 0 0
8 {} 7.90135 0.03617 0.05327 ++ {0.0} {} {44.HA} 4.35531 0.15641 0.28517 ++ {0.0} {} {} 126.50982 0.45745 0.76099 ++ {0.0} {} 0.0 0.1134 0 {} 0 0 0
9 {} 7.90200 0.03394 0.07160 ++ {0.0} {} {44.HD2} 3.23096 0.15589 0.32377 ++ {0.0} {} {} 126.48321 0.49045 1.43387 ++ {0.0} {} 0.0 0.5533 0 {} 0 0 0
10 {} 7.90138 0.03421 0.05966 ++ {0.0} {} {44.HG2} 1.72477 0.05987 0.30924 ++ {0.0} {} {} 126.48318 0.48207 1.13782 ++ {0.0} {} 0.0 0.2166 0 {} 0 0 0
11 {} 8.69880 0.03088 0.01960 ++ {0.0} {} {} 4.34675 0.16568 0.07258 ++ {0.0} {} {} 123.15570 0.54258 0.23769 ++ {0.0} {} 0.0 0.0244 0 {} 0 0 0
12 {} 8.37808 0.03294 0.01929 ++ {0.0} {} {4.HA} 4.26457 0.16617 0.09939 ++ {0.0} {} {} 123.10895 0.77047 0.45669 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0
13 {} 8.37227 0.03307 0.05246 ++ {0.0} {} {4.HD2} 3.17152 0.12310 0.19692 ++ {0.0} {} {} 123.11976 0.79678 1.30068 ++ {0.0} {} 0.0 0.0860 0 {} 0 0 0
14 {} 8.70094 0.03476 0.04260 ++ {0.0} {} {} 2.28682 0.18340 0.23693 ++ {0.0} {} {} 123.13550 0.70843 0.99637 ++ {0.0} {} 0.0 0.0560 0 {} 0 0 0
15 {} 8.37542 0.02616 0.02269 ++ {0.0} {} {4.HB2} 1.64580 0.26647 0.21805 ++ {0.0} {} {} 123.14190 0.72294 0.57253 ++ {0.0} {} 0.0 0.0316 0 {} 0 0 0
16 {} 8.58802 0.02335 0.00659 ++ {0.0} {} {} 2.26579 0.14639 0.04654 ++ {0.0} {} {} 122.73315 0.32585 0.22791 ++ {0.0} {} 0.0 0.0227 0 {} 0 0 0
17 {} 8.29297 0.02474 0.02437 ++ {0.0} {} {} 1.91400 0.05729 0.12404 ++ {0.0} {} {} 122.65997 0.49756 0.48968 ++ {0.0} {} 0.0 0.0376 0 {} 0 0 0
18 {} 8.31548 0.03582 0.04403 ++ {0.0} {} {} 4.25318 0.15546 0.22009 ++ {0.0} {} {} 122.28126 0.52713 0.71079 ++ {0.0} {} 0.0 0.0586 0 {} 0 0 0
19 {} 8.38344 0.03400 0.05700 ++ {0.0} {} {27.HA} 3.89417 0.12016 0.23060 ++ {0.0} {} {} 122.39344 0.64741 1.16093 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0
20 {} 8.31449 0.04084 0.08470 ++ {0.0} {} {} 2.27817 0.16237 0.29089 ++ {0.0} {} {} 122.28347 0.54452 1.08540 ++ {0.0} {} 0.0 0.1222 0 {} 0 0 0
21 {} 8.38466 0.03422 0.05755 ++ {0.0} {} {27.HG21} 1.24557 0.15098 0.28620 ++ {0.0} {} {} 122.39494 0.67364 1.20092 ++ {0.0} {} 0.0 0.1345 0 {} 0 0 0
22 {} 8.27924 0.03682 0.05260 ++ {0.0} {} {} 2.29041 0.17940 0.29193 ++ {0.0} {} {} 122.07114 1.05454 1.52920 ++ {0.0} {} 0.0 0.1124 0 {} 0 0 0
23 {} 8.28426 0.03154 0.04224 ++ {0.0} {} {33.HA} 4.51492 0.16515 0.26819 ++ {0.0} {} {} 121.77676 0.53507 0.83770 ++ {0.0} {} 0.0 0.0770 0 {} 0 0 0
24 {} 8.43367 0.07329 0.10470 ++ {0.0} {} {} 4.26539 0.17957 0.20320 ++ {0.0} {} {} 121.55736 0.87041 0.96701 ++ {0.0} {} 0.0 0.0432 0 {} 0 0 0
25 {} 8.25652 0.08943 0.12775 ++ {0.0} {} {32.HA} 4.30489 0.13868 0.15527 ++ {0.0} {} {} 121.68455 0.57736 1.36013 ++ {0.0} {} 0.0 0.0433 0 {} 0 0 0
26 {} 8.25490 0.05394 0.08848 ++ {0.0} {} {32.HD2} 3.20142 0.12107 0.27536 ++ {0.0} {} {} 121.60486 0.57778 1.26518 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0
27 {} 8.61172 0.06653 0.06884 ++ {0.0} {} {} 2.35993 0.14428 0.15082 ++ {0.0} {} {} 121.61423 0.91603 0.96029 ++ {0.0} {} 0.0 0.0400 0 {} 0 0 0
28 {} 8.41964 0.09079 0.18337 ++ {0.0} {} {} 2.29539 0.16979 0.30184 ++ {0.0} {} {} 121.69473 1.13949 1.64151 ++ {0.0} {} 0.0 0.1105 0 {} 0 0 0
29 {} 8.47445 0.03665 0.02116 ++ {0.0} {} {} 1.65542 0.28408 0.12671 ++ {0.0} {} {} 121.71368 0.79989 0.36055 ++ {0.0} {} 0.0 0.0247 0 {} 0 0 0
30 {} 8.25165 0.03618 0.05438 ++ {0.0} {} {32.HG2} 1.70645 0.11107 0.34268 ++ {0.0} {} {} 121.58263 0.55381 0.94895 ++ {0.0} {} 0.0 0.0868 0 {} 0 0 0
31 {} 8.19467 0.03783 0.06218 ++ {0.0} {} {12.HA} 4.01540 0.14112 0.27905 ++ {0.0} {} {} 121.18841 0.48813 0.86704 ++ {0.0} {} 0.0 0.1139 0 {} 0 0 0
32 {} 8.36029 0.03598 0.14278 ++ {0.0} {} {} 3.23684 0.17094 0.32374 ++ {0.0} {} {} 121.38717 0.59736 1.45345 ++ {0.0} {} 0.0 0.2663 0 {} 0 0 0
33 {} 8.19429 0.03493 0.07500 ++ {0.0} {} {12.HB2} 2.45259 0.27606 0.39437 ++ {0.0} {} {} 121.16705 0.48371 1.11051 ++ {0.0} {} 0.0 0.2111 0 {} 0 0 0
34 {} 8.36002 0.03259 0.07134 ++ {0.0} {} {} 1.76704 0.17775 0.32556 ++ {0.0} {} {} 121.38392 0.56968 1.31309 ++ {0.0} {} 0.0 0.2243 0 {} 0 0 0
35 {} 7.78846 0.03776 0.06352 ++ {0.0} {} {25.HA} 4.05853 0.12582 0.24495 ++ {0.0} {} {} 120.84576 0.49707 0.88988 ++ {0.0} {} 0.0 0.1114 0 {} 0 0 0
36 {} 8.51960 0.03103 0.02927 ++ {0.0} {} {3.HD2} 3.89126 0.06899 0.14267 ++ {0.0} {} {} 120.88033 0.52170 0.49040 ++ {0.0} {} 0.0 0.0360 0 {} 0 0 0
37 {} 7.93767 0.01282 0.01261 ++ {0.0} {} {} 2.37537 0.23560 0.13073 ++ {0.0} {} {} 120.91602 0.60770 0.28341 ++ {0.0} {} 0.0 0.0249 0 {} 0 0 0
38 {} 7.78937 0.03719 0.07680 ++ {0.0} {} {25.HG2} 2.40291 0.11355 0.26098 ++ {0.0} {} {} 120.83434 0.47912 1.10811 ++ {0.0} {} 0.0 0.2493 0 {} 0 0 0
39 {} 8.51986 0.04693 0.07574 ++ {0.0} {} {3.HG2} 2.02412 0.18352 0.29796 ++ {0.0} {} {} 120.89295 0.55672 0.98992 ++ {0.0} {} 0.0 0.0929 0 {} 0 0 0
40 {} 8.36844 0.03682 0.06772 ++ {0.0} {} {43.HA} 4.37412 0.14950 0.33335 ++ {0.0} {} {} 120.58020 0.74323 1.35539 ++ {0.0} {} 0.0 0.1364 0 {} 0 0 0
41 {} 7.85781 0.03728 0.09086 ++ {0.0} {} {} 4.26182 0.16383 0.31214 ++ {0.0} {} {} 120.61711 0.62966 1.26607 ++ {0.0} {} 0.0 0.2369 0 {} 0 0 0
42 {} 8.23885 0.03993 0.07806 ++ {0.0} {} {34.HA} 4.17461 0.16763 0.28776 ++ {0.0} {} {} 120.43462 0.51737 1.06297 ++ {0.0} {} 0.0 0.1168 0 {} 0 0 0
43 {} 8.13927 0.03540 0.05056 ++ {0.0} {} {20.HA} 4.20509 0.12658 0.11701 ++ {0.0} {} {} 120.67849 0.63050 0.58281 ++ {0.0} {} 0.0 0.0355 0 {} 0 0 0
44 {} 8.39137 0.03368 0.05591 ++ {0.0} {} {29.HB2} 3.48532 0.16348 0.29326 ++ {0.0} {} {} 120.49790 0.49226 0.94624 ++ {0.0} {} 0.0 0.1347 0 {} 0 0 0
45 {} 8.47101 0.03837 0.07442 ++ {0.0} {} {33.HB3} 3.17060 0.23424 0.33462 ++ {0.0} {} {} 120.68887 0.53226 1.23735 ++ {0.0} {} 0.0 0.1793 0 {} 0 0 0
46 {} 8.37089 0.03722 0.09023 ++ {0.0} {} {43.HG2} 2.46417 0.17341 0.33527 ++ {0.0} {} {} 120.56205 0.62301 1.38851 ++ {0.0} {} 0.0 0.3286 0 {} 0 0 0
47 {} 7.85810 0.03758 0.09769 ++ {0.0} {} {} 2.36733 0.26792 0.38274 ++ {0.0} {} {} 120.62389 0.62520 1.33633 ++ {0.0} {} 0.0 0.3369 0 {} 0 0 0
48 {} 8.23912 0.03894 0.09967 ++ {0.0} {} {34.HG2} 2.32477 0.10612 0.22493 ++ {0.0} {} {} 120.44811 0.55125 1.79996 ++ {0.0} {} 0.0 0.2688 0 {} 0 0 0
49 {} 8.13800 0.02711 0.09197 ++ {0.0} {} {20.HG2} 2.27856 0.17225 0.28532 ++ {0.0} {} {} 120.67447 0.57814 1.04827 ++ {0.0} {} 0.0 0.0891 0 {} 0 0 0
50 {} 7.82253 0.03206 0.04372 ++ {0.0} {} {6.HB3} 1.77692 0.16431 0.26199 ++ {0.0} {} {} 120.45415 0.21485 0.71207 ++ {0.0} {} 0.0 0.0773 0 {} 0 0 0
51 {} 8.51442 0.03543 0.05985 ++ {0.0} {} {14.HA} 4.21594 0.11830 0.22620 ++ {0.0} {} {} 120.08829 0.51202 0.99855 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0
52 {} 8.09183 0.03158 0.04414 ++ {0.0} {} {} 4.17828 0.15765 0.22656 ++ {0.0} {} {} 120.27429 0.59854 0.88864 ++ {0.0} {} 0.0 0.0649 0 {} 0 0 0
53 {} 8.08384 0.03061 0.03648 ++ {0.0} {} {} 3.82608 0.15152 0.19942 ++ {0.0} {} {} 120.07346 0.49539 0.64079 ++ {0.0} {} 0.0 0.0540 0 {} 0 0 0
54 {} 8.09144 0.03439 0.06790 ++ {0.0} {} {} 3.20591 0.12617 0.32189 ++ {0.0} {} {} 120.18853 0.63650 1.39899 ++ {0.0} {} 0.0 0.3322 0 {} 0 0 0
55 {} 7.82325 0.03443 0.06264 ++ {0.0} {} {6.HD2} 3.23763 0.16787 0.30689 ++ {0.0} {} {} 120.38647 0.44857 0.78502 ++ {0.0} {} 0.0 0.1527 0 {} 0 0 0
56 {} 8.51531 0.03468 0.07033 ++ {0.0} {} {14.HB2} 2.44770 0.13931 0.30898 ++ {0.0} {} {} 120.06426 0.45596 1.09503 ++ {0.0} {} 0.0 0.2960 0 {} 0 0 0
57 {} 8.09079 0.03391 0.05694 ++ {0.0} {} {} 1.99485 0.06607 0.31112 ++ {0.0} {} {} 120.20054 0.66382 1.26476 ++ {0.0} {} 0.0 0.1568 0 {} 0 0 0
58 {} 8.29556 0.03881 0.05743 ++ {0.0} {} {} 4.21380 0.14020 0.20029 ++ {0.0} {} {} 119.91113 0.69658 1.27527 ++ {0.0} {} 0.0 0.0987 0 {} 0 0 0
59 {} 8.29838 0.03594 0.07391 ++ {0.0} {} {} 2.46373 0.14387 0.45216 ++ {0.0} {} {} 119.91450 0.66745 1.32696 ++ {0.0} {} 0.0 0.1645 0 {} 0 0 0
60 {} 8.47953 0.03568 0.04419 ++ {0.0} {} {} 4.36028 0.15414 0.19964 ++ {0.0} {} {} 119.48971 0.69272 0.89572 ++ {0.0} {} 0.0 0.0520 0 {} 0 0 0
61 {} 8.41553 0.02413 0.03603 ++ {0.0} {} {} 4.28922 0.12157 0.17468 ++ {0.0} {} {} 119.42123 0.52927 0.76049 ++ {0.0} {} 0.0 0.0678 0 {} 0 0 0
62 {} 8.34913 0.03666 0.06820 ++ {0.0} {} {40.HA} 4.08621 0.15743 0.29842 ++ {0.0} {} {} 119.44338 0.55109 1.23758 ++ {0.0} {} 0.0 0.1730 0 {} 0 0 0
63 {} 8.42045 0.03419 0.04486 ++ {0.0} {} {} 3.89708 0.13053 0.17968 ++ {0.0} {} {} 119.41233 0.53332 0.73416 ++ {0.0} {} 0.0 0.0612 0 {} 0 0 0
64 {} 8.48097 0.02871 0.03307 ++ {0.0} {} {} 3.84689 0.14842 0.17461 ++ {0.0} {} {} 119.52551 0.73674 0.86357 ++ {0.0} {} 0.0 0.0463 0 {} 0 0 0
65 {} 8.01723 0.03427 0.05740 ++ {0.0} {} {11.HA} 3.84163 0.14773 0.30082 ++ {0.0} {} {} 119.41297 0.51872 1.18835 ++ {0.0} {} 0.0 0.1687 0 {} 0 0 0
66 {} 8.35061 0.03466 0.16690 ++ {0.0} {} {40.HG2} 2.45032 0.16733 0.32829 ++ {0.0} {} {} 119.44209 0.70631 1.57048 ++ {0.0} {} 0.0 0.4240 0 {} 0 0 0
67 {} 8.42366 0.01279 0.02838 ++ {0.0} {} {} 2.40003 0.13278 0.13440 ++ {0.0} {} {} 119.41332 0.55692 0.56371 ++ {0.0} {} 0.0 0.0386 0 {} 0 0 0
68 {} 8.48020 0.03648 0.05636 ++ {0.0} {} {} 2.02620 0.16797 0.28970 ++ {0.0} {} {} 119.48995 0.69766 1.12897 ++ {0.0} {} 0.0 0.0968 0 {} 0 0 0
69 {} 8.41916 0.03605 0.05283 ++ {0.0} {} {} 2.02836 0.19756 0.31149 ++ {0.0} {} {} 119.37359 0.46403 0.77405 ++ {0.0} {} 0.0 0.1150 0 {} 0 0 0
70 {} 8.01655 0.03402 0.07487 ++ {0.0} {} {11.HG2} 2.02500 0.14774 0.24845 ++ {0.0} {} {} 119.41265 0.51304 1.11005 ++ {0.0} {} 0.0 0.1582 0 {} 0 0 0
71 {} 8.01853 0.03526 0.06763 ++ {0.0} {} {11.HB2} 1.75895 0.13220 0.28120 ++ {0.0} {} {} 119.39812 0.50836 1.06388 ++ {0.0} {} 0.0 0.1499 0 {} 0 0 0
72 {} 7.82859 0.03351 0.05369 ++ {0.0} {} {} 1.75815 0.10691 0.34054 ++ {0.0} {} {} 119.48507 0.71187 1.36309 ++ {0.0} {} 0.0 0.1197 0 {} 0 0 0
73 {} 7.82967 0.03572 0.06459 ++ {0.0} {} {} 0.90388 0.15721 0.30929 ++ {0.0} {} {} 119.48546 0.63673 1.23702 ++ {0.0} {} 0.0 0.1919 0 {} 0 0 0
74 {} 7.79763 0.03265 0.05589 ++ {0.0} {} {17.HA} 4.59786 0.14885 0.27985 ++ {0.0} {} {} 119.06184 0.52907 1.03044 ++ {0.0} {} 0.0 0.1175 0 {} 0 0 0
75 {} 7.81080 0.03551 0.06465 ++ {0.0} {} {8.HA} 4.15595 0.13144 0.29778 ++ {0.0} {} {} 119.18729 0.59430 1.23725 ++ {0.0} {} 0.0 0.1752 0 {} 0 0 0
76 {} 8.23129 0.03437 0.07349 ++ {0.0} {} {7.HA} 4.09702 0.15433 0.31810 ++ {0.0} {} {} 119.17974 0.65138 1.40737 ++ {0.0} {} 0.0 0.2976 0 {} 0 0 0
77 {} 7.97734 0.03284 0.05896 ++ {0.0} {} {35.HA} 4.07776 0.24634 0.34994 ++ {0.0} {} {} 119.11935 0.60952 1.20857 ++ {0.0} {} 0.0 0.1692 0 {} 0 0 0
78 {} 7.97218 0.03850 0.08236 ++ {0.0} {} {19.HD2} 3.23284 0.15866 0.31189 ++ {0.0} {} {} 119.16798 0.66383 1.31798 ++ {0.0} {} 0.0 0.3256 0 {} 0 0 0
79 {} 7.79668 0.03379 0.05846 ++ {0.0} {} {17.HB2} 3.05952 0.23242 0.33203 ++ {0.0} {} {} 119.06586 0.52737 1.13075 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0
80 {} 8.23064 0.03700 0.08231 ++ {0.0} {} {7.HG2} 2.55517 0.12534 0.39392 ++ {0.0} {} {} 119.18141 0.62507 1.30825 ++ {0.0} {} 0.0 0.3219 0 {} 0 0 0
81 {} 7.81110 0.03630 0.07004 ++ {0.0} {} {8.HG3} 2.32245 0.09667 0.34279 ++ {0.0} {} {} 119.17975 0.60917 1.27060 ++ {0.0} {} 0.0 0.2720 0 {} 0 0 0
82 {} 7.97151 0.03034 0.05496 ++ {0.0} {} {19.HB2} 1.92465 0.18491 0.26416 ++ {0.0} {} {} 119.17136 0.64814 1.20630 ++ {0.0} {} 0.0 0.1421 0 {} 0 0 0
83 {} 9.00976 0.02998 0.05025 ++ {0.0} {} {} 4.12148 0.11975 0.18835 ++ {0.0} {} {} 118.80576 0.68297 1.09564 ++ {0.0} {} 0.0 0.0893 0 {} 0 0 0
84 {} 7.87866 0.03575 0.06614 ++ {0.0} {} {} 4.02583 0.12584 0.28244 ++ {0.0} {} {} 118.80064 0.66046 1.22715 ++ {0.0} {} 0.0 0.1761 0 {} 0 0 0
85 {} 8.40458 0.03613 0.06331 ++ {0.0} {} {10.HB3} 3.48258 0.15333 0.27905 ++ {0.0} {} {} 118.84380 0.55893 1.11132 ++ {0.0} {} 0.0 0.1205 0 {} 0 0 0
86 {} 8.40431 0.03387 0.05283 ++ {0.0} {} {10.HB2} 3.08133 0.12613 0.23442 ++ {0.0} {} {} 118.83942 0.56143 1.07761 ++ {0.0} {} 0.0 0.1092 0 {} 0 0 0
87 {} 7.87987 0.03215 0.06170 ++ {0.0} {} {15.HB2} 2.50073 0.09462 0.35054 ++ {0.0} {} {} 118.79811 0.65780 1.24383 ++ {0.0} {} 0.0 0.2277 0 {} 0 0 0
88 {} 9.01234 0.03860 0.09414 ++ {0.0} {} {} 2.44077 0.12537 0.30464 ++ {0.0} {} {} 118.80564 0.65036 1.28421 ++ {0.0} {} 0.0 0.2884 0 {} 0 0 0
89 {} 7.98476 0.03135 0.07960 ++ {0.0} {} {39.HG2} 2.39388 0.16378 0.34293 ++ {0.0} {} {} 118.57233 0.61285 1.36307 ++ {0.0} {} 0.0 0.2843 0 {} 0 0 0
90 {} 8.07004 0.03500 0.04674 ++ {0.0} {} {} 2.71725 0.09575 0.25506 ++ {0.0} {} {} 117.54452 0.48250 0.68803 ++ {0.0} {} 0.0 0.0665 0 {} 0 0 0
91 {} 8.06691 0.02366 0.03302 ++ {0.0} {} {36.HG2} 1.44717 0.12563 0.18132 ++ {0.0} {} {} 117.57774 0.51664 0.74565 ++ {0.0} {} 0.0 0.0685 0 {} 0 0 0
92 {} 7.56501 0.03900 0.04744 ++ {0.0} {} {42.HA} 4.32616 0.13510 0.18048 ++ {0.0} {} {} 117.32021 0.67247 0.94629 ++ {0.0} {} 0.0 0.0575 0 {} 0 0 0
93 {} 8.06858 0.02872 0.05021 ++ {0.0} {} {36.HA} 4.24627 0.13953 0.25499 ++ {0.0} {} {} 117.39645 0.58592 1.05829 ++ {0.0} {} 0.0 0.0931 0 {} 0 0 0
94 {} 7.88458 0.03281 0.06208 ++ {0.0} {} {16.HA} 4.09443 0.15505 0.29317 ++ {0.0} {} {} 117.34661 0.66554 1.24602 ++ {0.0} {} 0.0 0.1713 0 {} 0 0 0
95 {} 8.25537 0.03337 0.05562 ++ {0.0} {} {26.HA} 3.82709 0.15569 0.27252 ++ {0.0} {} {} 117.28106 0.54482 0.99627 ++ {0.0} {} 0.0 0.1041 0 {} 0 0 0
96 {} 8.06792 0.02717 0.05608 ++ {0.0} {} {36.HD2} 3.23769 0.16784 0.31734 ++ {0.0} {} {} 117.34784 0.65822 1.25800 ++ {0.0} {} 0.0 0.2043 0 {} 0 0 0
97 {} 7.56340 0.03695 0.07891 ++ {0.0} {} {42.HD2} 3.23087 0.15725 0.31202 ++ {0.0} {} {} 117.32599 0.64282 1.30990 ++ {0.0} {} 0.0 0.3079 0 {} 0 0 0
98 {} 8.25742 0.03409 0.06487 ++ {0.0} {} {26.HG2} 2.45766 0.16345 0.25705 ++ {0.0} {} {} 117.28616 0.56651 1.19608 ++ {0.0} {} 0.0 0.1620 0 {} 0 0 0
99 {} 7.88412 0.03334 0.08764 ++ {0.0} {} {16.HB2} 2.49687 0.12396 0.29825 ++ {0.0} {} {} 117.34774 0.67793 1.33819 ++ {0.0} {} 0.0 0.3362 0 {} 0 0 0
100 {} 8.25677 0.02954 0.05504 ++ {0.0} {} {26.HB2} 2.20284 0.15868 0.25674 ++ {0.0} {} {} 117.28525 0.55491 1.12036 ++ {0.0} {} 0.0 0.1436 0 {} 0 0 0
101 {} 8.06743 0.02698 0.04462 ++ {0.0} {} {36.HB2} 1.90702 0.16004 0.48644 ++ {0.0} {} {} 117.41601 0.56595 0.98473 ++ {0.0} {} 0.0 0.0924 0 {} 0 0 0
102 {} 7.56156 0.02917 0.04757 ++ {0.0} {} {42.HG2} 1.78537 0.22606 0.35265 ++ {0.0} {} {} 117.32780 0.61481 1.08923 ++ {0.0} {} 0.0 0.1060 0 {} 0 0 0
103 {} 7.44344 0.03593 0.06167 ++ {0.0} {} {41.HA} 4.00467 0.16340 0.28856 ++ {0.0} {} {} 114.63908 0.46414 0.80857 ++ {0.0} {} 0.0 0.1330 0 {} 0 0 0
104 {} 7.44336 0.03689 0.07478 ++ {0.0} {} {41.HG2} 2.38651 0.14116 0.30875 ++ {0.0} {} {} 114.61069 0.48450 1.26581 ++ {0.0} {} 0.0 0.3007 0 {} 0 0 0
105 {} 7.61059 0.02562 0.01206 ++ {0.0} {} {} 4.23275 0.11626 0.06961 ++ {0.0} {} {} 111.84921 0.74883 0.44836 ++ {0.0} {} 0.0 0.0272 0 {} 0 0 0
106 {} 7.52932 0.02810 0.04345 ++ {0.0} {} {} 4.16513 0.14657 0.25282 ++ {0.0} {} {} 111.96696 1.00074 1.37455 ++ {0.0} {} 0.0 0.0771 0 {} 0 0 0
107 {} 8.74512 0.05386 0.07523 ++ {0.0} {} {} 3.24769 0.12449 0.17675 ++ {0.0} {} {} 111.80350 0.45650 0.64813 ++ {0.0} {} 0.0 0.0658 0 {} 0 0 0
108 {} 7.52960 0.03622 0.04440 ++ {0.0} {} {} 2.34956 0.13682 0.21583 ++ {0.0} {} {} 111.92286 1.12020 1.54266 ++ {0.0} {} 0.0 0.0718 0 {} 0 0 0
109 {} 6.86250 0.03682 0.05260 ++ {0.0} {} {} 2.37159 0.15938 0.22701 ++ {0.0} {} {} 111.83643 0.87861 1.21730 ++ {0.0} {} 0.0 0.0616 0 {} 0 0 0
110 {} 8.74588 0.04425 0.04335 ++ {0.0} {} {} 1.77555 0.23220 0.22866 ++ {0.0} {} {} 111.79341 0.44710 0.43846 ++ {0.0} {} 0.0 0.0374 0 {} 0 0 0
111 {} 7.69220 0.02085 0.00579 ++ {0.0} {} {} 4.06554 0.12951 0.03664 ++ {0.0} {} {} 111.66245 0.73480 0.20787 ++ {0.0} {} 0.0 0.0222 0 {} 0 0 0
112 {} 6.81973 0.03892 0.05405 ++ {0.0} {} {} 4.12417 0.16918 0.29999 ++ {0.0} {} {} 111.65108 1.05508 1.47019 ++ {0.0} {} 0.0 0.0804 0 {} 0 0 0
113 {} 6.82090 0.01735 0.05728 ++ {0.0} {} {} 2.39298 0.19989 0.30796 ++ {0.0} {} {} 111.64155 1.06004 1.48734 ++ {0.0} {} 0.0 0.0810 0 {} 0 0 0
114 {} 7.84501 0.04734 0.06763 ++ {0.0} {} {} -0.56613 0.13986 0.08043 ++ {0.0} {} {} 108.10743 0.39492 0.22711 ++ {0.0} {} 0.0 0.0268 0 {} 0 0 0
115 {} 7.55145 0.01823 0.02551 ++ {0.0} {} {} -0.57357 0.14686 0.09128 ++ {0.0} {} {} 107.95174 0.60953 0.37885 ++ {0.0} {} 0.0 0.0277 0 {} 0 0 0
116 {} 7.77893 0.03005 0.04393 ++ {0.0} {} {} -0.59998 0.06760 0.04861 ++ {0.0} {} {} 108.09276 1.29643 0.91592 ++ {0.0} {} 0.0 0.0298 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 HN 2 . 2101.412 Hz . . . 4.778 . . 30871 1
2 . . N 15 N 1 . 1400 Hz . . . 119.150 . . 30871 1
stop_
save_