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 31014
_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 3
_Spectral_peak_list.Experiment_name '3D CBCA(CO)NH'
_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
;
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
hc_co_nh.nv
2105.50805664 6595.54394531 1399.99694824
599.598022461 599.598022461 60.763999939
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 {} 7.95451 0.01578 0.02254 ++ {0.0} {} {} 4.78563 0.14867 0.02795 ++ {0.0} {} {} 130.72313 0.27226 0.05118 ++ {0.0} {} 0.304621696472 0.0784 0 {} 0 0 0
1 {} 7.93620 0.01578 0.02254 ++ {0.0} {} {} 4.78620 0.15056 0.02885 ++ {0.0} {} {} 130.68852 0.30808 0.05903 ++ {0.0} {} 0.289082825184 0.0785 0 {} 0 0 0
2 {} 8.00997 0.02036 0.01691 ++ {0.0} {} {} 2.38175 0.15096 0.11946 ++ {0.0} {} {} 130.22231 0.49788 0.39397 ++ {0.0} {} 1.22868537903 0.1175 0 {} 0 0 0
3 {} 8.08492 0.02520 0.01606 ++ {0.0} {} {} 2.37415 0.15403 0.08625 ++ {0.0} {} {} 127.78493 0.66834 0.37413 ++ {0.0} {} 0.792927503586 0.0986 0 {} 0 0 0
4 {} 7.90776 0.02630 0.03757 ++ {0.0} {} {} 3.17699 0.13622 0.09648 ++ {0.0} {} {} 127.32433 0.53271 0.37729 ++ {0.0} {} 1.93758320808 0.1099 0 {} 0 0 0
5 {} 7.77290 0.05132 0.01986 ++ {0.0} {} {} 3.13530 0.14517 0.04492 ++ {0.0} {} {} 127.37081 0.61227 0.18947 ++ {0.0} {} 0.292811870575 0.0840 0 {} 0 0 0
6 {} 8.03778 0.02729 0.05586 ++ {0.0} {} {} 4.36630 0.14649 0.31977 ++ {0.0} {} {} 127.23595 0.49282 1.40146 ++ {0.0} {} 32.0991134644 1.6516 0 {} 0 0 0
7 {} 8.03887 0.02899 0.06212 ++ {0.0} {} {} 3.17250 0.16932 0.32008 ++ {0.0} {} {} 127.25900 0.47004 1.52254 ++ {0.0} {} 126.964637756 6.5008 0 {} 0 0 0
8 {} 8.03096 0.02472 0.03305 ++ {0.0} {} {} 2.26762 0.14026 0.21533 ++ {0.0} {} {} 127.01383 0.58961 0.84650 ++ {0.0} {} 4.06875181198 0.2329 0 {} 0 0 0
9 {} 8.03881 0.02881 0.05930 ++ {0.0} {} {} 1.61601 0.09594 0.30153 ++ {0.0} {} {} 127.25871 0.46977 1.45523 ++ {0.0} {} 92.2759933472 3.3197 0 {} 0 0 0
10 {} 7.97658 0.02947 0.02188 ++ {0.0} {} {} 2.29683 0.16530 0.10926 ++ {0.0} {} {} 125.78166 0.45871 0.30321 ++ {0.0} {} 1.37182855606 0.1060 0 {} 0 0 0
11 {} 7.94572 0.02961 0.04786 ++ {0.0} {} {} 3.98109 0.12175 0.25353 ++ {0.0} {} {} 124.59679 0.60915 1.18429 ++ {0.0} {} 9.3287563324 0.5094 0 {} 0 0 0
12 {} 7.84902 0.03556 0.03555 ++ {0.0} {} {} 3.95324 0.11980 0.11975 ++ {0.0} {} {} 124.57016 0.66274 0.66246 ++ {0.0} {} 2.39006924629 0.1419 0 {} 0 0 0
13 {} 8.15921 0.02998 0.04521 ++ {0.0} {} {} 4.51382 0.11546 0.17806 ++ {0.0} {} {} 123.95930 0.42635 0.65754 ++ {0.0} {} 4.20282936096 0.3102 0 {} 0 0 0
14 {} 8.15837 0.04035 0.15309 ++ {0.0} {} {} 2.98747 0.18052 0.30873 ++ {0.0} {} {} 123.89171 0.72683 1.55846 ++ {0.0} {} 113.374061584 2.5485 0 {} 0 0 0
15 {} 8.39531 0.05408 0.13428 ++ {0.0} {} {} 2.98825 0.18449 0.30067 ++ {0.0} {} {} 123.48276 0.72504 1.33971 ++ {0.0} {} 71.9408721924 0.8643 0 {} 0 0 0
16 {} 8.39829 0.03740 0.11950 ++ {0.0} {} {} 1.67483 0.15807 0.22582 ++ {0.0} {} {} 123.53175 0.57189 1.30351 ++ {0.0} {} 38.9294204712 1.2989 0 {} 0 0 0
17 {} 8.39849 0.03703 0.08620 ++ {0.0} {} {} 1.33527 0.13162 0.18803 ++ {0.0} {} {} 123.53178 0.57987 1.21579 ++ {0.0} {} 15.3160209656 0.6056 0 {} 0 0 0
18 {} 8.42350 0.03656 0.09698 ++ {0.0} {} {} 4.16218 0.12631 0.32332 ++ {0.0} {} {} 123.10930 0.68891 1.35334 ++ {0.0} {} 40.3437042236 1.2932 0 {} 0 0 0
19 {} 8.36297 0.04193 0.13371 ++ {0.0} {} {} 3.07894 0.26580 0.37972 ++ {0.0} {} {} 123.22820 0.52714 1.29871 ++ {0.0} {} 77.8501281738 1.1094 0 {} 0 0 0
20 {} 8.42403 0.03453 0.11907 ++ {0.0} {} {} 2.11734 0.15027 0.32900 ++ {0.0} {} {} 123.09813 0.64125 1.37416 ++ {0.0} {} 63.0751113892 3.0055 0 {} 0 0 0
21 {} 8.42336 0.03439 0.12656 ++ {0.0} {} {} 0.92834 0.14568 0.32884 ++ {0.0} {} {} 123.10103 0.64917 1.36774 ++ {0.0} {} 65.5842285156 3.1563 0 {} 0 0 0
22 {} 8.14945 0.03305 0.09369 ++ {0.0} {} {} 4.25602 0.13072 0.32374 ++ {0.0} {} {} 122.70869 0.56494 1.35316 ++ {0.0} {} 42.0021324158 2.1908 0 {} 0 0 0
23 {} 8.58760 0.04533 0.01631 ++ {0.0} {} {} 2.37502 0.14293 0.04398 ++ {0.0} {} {} 122.67578 0.55593 0.17107 ++ {0.0} {} 0.234778732061 0.0839 0 {} 0 0 0
24 {} 8.14930 0.03304 0.11952 ++ {0.0} {} {} 2.24247 0.12560 0.31089 ++ {0.0} {} {} 122.70426 0.55447 1.42718 ++ {0.0} {} 124.438026428 5.1908 0 {} 0 0 0
25 {} 8.13175 0.04469 0.09949 ++ {0.0} {} {} 4.61449 0.15525 0.33269 ++ {0.0} {} {} 122.17052 0.83091 2.06317 ++ {0.0} {} 217.148605347 6.2895 0 {} 0 0 0
26 {} 8.70289 0.04038 0.07254 ++ {0.0} {} {} 4.26466 0.14806 0.26667 ++ {0.0} {} {} 122.08146 0.58105 1.06639 ++ {0.0} {} 8.57230377197 0.3791 0 {} 0 0 0
27 {} 7.97214 0.03854 0.06402 ++ {0.0} {} {} 4.09231 0.15211 0.27822 ++ {0.0} {} {} 122.04649 0.63300 1.24856 ++ {0.0} {} 10.9297332764 0.4107 0 {} 0 0 0
28 {} 8.70311 0.04099 0.12985 ++ {0.0} {} {} 3.21612 0.12164 0.31816 ++ {0.0} {} {} 122.07101 0.61063 1.31272 ++ {0.0} {} 39.4444885254 1.4685 0 {} 0 0 0
29 {} 8.08970 0.03570 0.07603 ++ {0.0} {} {} 3.11627 0.14677 0.32789 ++ {0.0} {} {} 122.12098 0.51828 1.15763 ++ {0.0} {} 20.6304569244 0.6785 0 {} 0 0 0
30 {} 8.13223 0.03036 0.08359 ++ {0.0} {} {} 2.63679 0.22472 0.32103 ++ {0.0} {} {} 122.19952 0.80743 1.98882 ++ {0.0} {} 190.920318604 3.5140 0 {} 0 0 0
31 {} 7.97273 0.03904 0.08944 ++ {0.0} {} {} 2.39600 0.14752 0.32121 ++ {0.0} {} {} 122.03669 0.64380 1.27135 ++ {0.0} {} 23.3517570496 0.8133 0 {} 0 0 0
32 {} 8.24797 0.04383 0.04607 ++ {0.0} {} {} 2.24325 0.11242 0.11934 ++ {0.0} {} {} 121.94028 0.49579 0.52633 ++ {0.0} {} 3.19568228722 0.1513 0 {} 0 0 0
33 {} 8.01239 0.03194 0.01187 ++ {0.0} {} {} 2.02602 0.14878 0.02300 ++ {0.0} {} {} 122.04838 0.83316 0.13141 ++ {0.0} {} 0.217101305723 0.0769 0 {} 0 0 0
34 {} 8.70299 0.04101 0.10331 ++ {0.0} {} {} 1.67616 0.13506 0.42447 ++ {0.0} {} {} 122.07345 0.61275 1.24690 ++ {0.0} {} 33.8464508057 0.7581 0 {} 0 0 0
35 {} 8.53855 0.03712 0.07306 ++ {0.0} {} {} 4.25994 0.14314 0.29645 ++ {0.0} {} {} 121.51537 0.46669 0.90999 ++ {0.0} {} 14.9513902664 0.5763 0 {} 0 0 0
36 {} 8.53893 0.03561 0.07838 ++ {0.0} {} {} 2.42926 0.11916 0.37451 ++ {0.0} {} {} 121.51462 0.44470 0.85669 ++ {0.0} {} 33.6249771118 0.7448 0 {} 0 0 0
37 {} 8.06926 0.02971 0.05426 ++ {0.0} {} {} 2.26848 0.13495 0.29727 ++ {0.0} {} {} 121.58662 0.52395 1.18224 ++ {0.0} {} 11.807466507 0.4754 0 {} 0 0 0
38 {} 8.33784 0.03361 0.06439 ++ {0.0} {} {} 4.04197 0.12149 0.25950 ++ {0.0} {} {} 121.31774 0.64454 1.25618 ++ {0.0} {} 19.6956634521 0.5478 0 {} 0 0 0
39 {} 8.33821 0.03518 0.09202 ++ {0.0} {} {} 2.47946 0.20736 0.29624 ++ {0.0} {} {} 121.31477 0.65297 1.30994 ++ {0.0} {} 39.4122238159 1.1417 0 {} 0 0 0
40 {} 8.23777 0.06314 0.05675 ++ {0.0} {} {} 1.15797 0.12356 0.11079 ++ {0.0} {} {} 121.46053 0.48222 0.43238 ++ {0.0} {} 3.08534502983 0.1287 0 {} 0 0 0
41 {} 8.06498 0.04734 0.11096 ++ {0.0} {} {} 4.67923 0.12235 0.30249 ++ {0.0} {} {} 120.78982 0.46055 1.23312 ++ {0.0} {} 56.8222999573 0.9828 0 {} 0 0 0
42 {} 7.99489 0.03529 0.12794 ++ {0.0} {} {} 4.10434 0.21023 0.30034 ++ {0.0} {} {} 120.82146 0.47343 1.46359 ++ {0.0} {} 47.1766700745 1.1636 0 {} 0 0 0
43 {} 8.14386 0.03418 0.07314 ++ {0.0} {} {} 4.00828 0.16147 0.31980 ++ {0.0} {} {} 121.03372 0.62206 1.37802 ++ {0.0} {} 29.0766944885 0.7640 0 {} 0 0 0
44 {} 8.36871 0.03168 0.06354 ++ {0.0} {} {} 3.51677 0.14145 0.31155 ++ {0.0} {} {} 120.99426 0.61034 1.24286 ++ {0.0} {} 15.1164484024 0.6414 0 {} 0 0 0
45 {} 8.21086 0.03301 0.05231 ++ {0.0} {} {} 3.45352 0.12005 0.20609 ++ {0.0} {} {} 120.87934 0.51982 0.92057 ++ {0.0} {} 9.39352035522 0.3720 0 {} 0 0 0
46 {} 8.36899 0.03265 0.07161 ++ {0.0} {} {} 3.06662 0.17211 0.31483 ++ {0.0} {} {} 120.98354 0.68838 1.26994 ++ {0.0} {} 19.1906147003 0.6767 0 {} 0 0 0
47 {} 8.21036 0.03318 0.06124 ++ {0.0} {} {} 3.00366 0.13088 0.25716 ++ {0.0} {} {} 120.88412 0.53368 1.02572 ++ {0.0} {} 9.24070262909 0.4221 0 {} 0 0 0
48 {} 8.14428 0.03275 0.09620 ++ {0.0} {} {} 2.37270 0.16958 0.33462 ++ {0.0} {} {} 120.99435 0.61405 1.34575 ++ {0.0} {} 79.4806976318 2.0342 0 {} 0 0 0
49 {} 8.63491 0.03773 0.05145 ++ {0.0} {} {} 4.18062 0.15236 0.22392 ++ {0.0} {} {} 120.70045 0.49862 0.69689 ++ {0.0} {} 4.81536197662 0.2357 0 {} 0 0 0
50 {} 8.07418 0.03337 0.09564 ++ {0.0} {} {} 4.05460 0.11213 0.21976 ++ {0.0} {} {} 120.63839 0.68977 1.44565 ++ {0.0} {} 22.5319957733 0.5624 0 {} 0 0 0
51 {} 8.63662 0.03865 0.03816 ++ {0.0} {} {} 3.74322 0.18103 0.17836 ++ {0.0} {} {} 120.71280 0.48837 0.48117 ++ {0.0} {} 2.64357638359 0.1399 0 {} 0 0 0
52 {} 8.31859 0.03167 0.07465 ++ {0.0} {} {} 3.12962 0.09028 0.34507 ++ {0.0} {} {} 120.59888 0.64801 1.20145 ++ {0.0} {} 23.0618724823 0.5429 0 {} 0 0 0
53 {} 7.95921 0.03711 0.03036 ++ {0.0} {} {} 3.06171 0.17477 0.13198 ++ {0.0} {} {} 120.76215 0.47023 0.35511 ++ {0.0} {} 1.94780540466 0.1141 0 {} 0 0 0
54 {} 8.07344 0.03797 0.17284 ++ {0.0} {} {} 2.71943 0.18928 0.31928 ++ {0.0} {} {} 120.65399 0.61112 1.47699 ++ {0.0} {} 88.4021911621 1.4252 0 {} 0 0 0
55 {} 8.63607 0.04114 0.06477 ++ {0.0} {} {} 2.02375 0.25447 0.36353 ++ {0.0} {} {} 120.70938 0.49778 0.75942 ++ {0.0} {} 11.0395002365 0.2993 0 {} 0 0 0
56 {} 8.32324 0.02630 0.03757 ++ {0.0} {} {} 1.69024 0.19851 0.28359 ++ {0.0} {} {} 120.50519 0.52981 1.25030 ++ {0.0} {} 29.7194747925 0.7748 0 {} 0 0 0
57 {} 8.27975 0.03244 0.15988 ++ {0.0} {} {} 1.63372 0.15934 0.22763 ++ {0.0} {} {} 120.55645 0.62190 1.41885 ++ {0.0} {} 99.7260742187 2.8818 0 {} 0 0 0
58 {} 8.27994 0.03145 0.08670 ++ {0.0} {} {} 0.89524 0.13283 0.34018 ++ {0.0} {} {} 120.55212 0.60247 1.44475 ++ {0.0} {} 66.2352600098 2.9601 0 {} 0 0 0
59 {} 7.88538 0.03024 0.06014 ++ {0.0} {} {} 4.60696 0.14527 0.29559 ++ {0.0} {} {} 120.08682 0.48541 1.07500 ++ {0.0} {} 14.9126911163 0.6299 0 {} 0 0 0
60 {} 8.17997 0.03343 0.10453 ++ {0.0} {} {} 4.56757 0.11214 0.33662 ++ {0.0} {} {} 120.21763 0.62804 1.36269 ++ {0.0} {} 84.1082687378 3.4716 0 {} 0 0 0
61 {} 8.28527 0.03455 0.10023 ++ {0.0} {} {} 4.26115 0.16746 0.30846 ++ {0.0} {} {} 120.33636 0.58961 1.54116 ++ {0.0} {} 81.144241333 2.9815 0 {} 0 0 0
62 {} 8.39785 0.03498 0.08810 ++ {0.0} {} {} 4.01507 0.16424 0.32149 ++ {0.0} {} {} 120.19329 0.57107 1.20931 ++ {0.0} {} 18.8922328949 0.7205 0 {} 0 0 0
63 {} 8.17961 0.03357 0.09759 ++ {0.0} {} {} 2.66005 0.13112 0.32671 ++ {0.0} {} {} 120.21793 0.62796 1.36719 ++ {0.0} {} 80.0286254883 3.4442 0 {} 0 0 0
64 {} 7.88574 0.03090 0.04887 ++ {0.0} {} {} 2.63619 0.23965 0.33733 ++ {0.0} {} {} 120.09840 0.49423 0.76568 ++ {0.0} {} 9.17974185944 0.3150 0 {} 0 0 0
65 {} 8.39885 0.02995 0.08067 ++ {0.0} {} {} 2.48854 0.26521 0.37888 ++ {0.0} {} {} 120.20152 0.58535 1.27077 ++ {0.0} {} 32.2832794189 0.9520 0 {} 0 0 0
66 {} 8.28807 0.03485 0.13056 ++ {0.0} {} {} 2.28009 0.13148 0.33045 ++ {0.0} {} {} 120.23860 0.64677 1.38122 ++ {0.0} {} 117.165786743 5.2294 0 {} 0 0 0
67 {} 8.39621 0.04675 0.07855 ++ {0.0} {} {} 4.40827 0.11124 0.17994 ++ {0.0} {} {} 119.97855 0.52496 0.95574 ++ {0.0} {} 11.0683717728 0.3712 0 {} 0 0 0
68 {} 8.39809 0.04655 0.06746 ++ {0.0} {} {} 3.67493 0.13413 0.37734 ++ {0.0} {} {} 119.99730 0.49855 0.72141 ++ {0.0} {} 12.5423812866 0.2568 0 {} 0 0 0
69 {} 8.39829 0.04806 0.11752 ++ {0.0} {} {} 1.95880 0.20285 0.29870 ++ {0.0} {} {} 119.99974 0.48703 1.04632 ++ {0.0} {} 30.6451683044 0.6102 0 {} 0 0 0
70 {} 8.06224 0.05660 0.14816 ++ {0.0} {} {} 3.93965 0.15883 0.32385 ++ {0.0} {} {} 119.38099 0.48110 1.17442 ++ {0.0} {} 51.7427368164 0.8070 0 {} 0 0 0
71 {} 8.38303 0.03290 0.09889 ++ {0.0} {} {} 3.34710 0.13500 0.32669 ++ {0.0} {} {} 119.65890 0.48285 1.34786 ++ {0.0} {} 46.2883872986 1.8014 0 {} 0 0 0
72 {} 8.55003 0.04099 0.07505 ++ {0.0} {} {} 4.17765 0.14105 0.26244 ++ {0.0} {} {} 119.26459 0.49350 0.86065 ++ {0.0} {} 8.76928901672 0.4010 0 {} 0 0 0
73 {} 7.76652 0.03890 0.07228 ++ {0.0} {} {} 4.01608 0.10520 0.32390 ++ {0.0} {} {} 119.21315 0.63796 1.14259 ++ {0.0} {} 12.9073696136 0.3366 0 {} 0 0 0
74 {} 7.91807 0.03508 0.08918 ++ {0.0} {} {} 3.93355 0.17335 0.29108 ++ {0.0} {} {} 119.22778 0.56061 1.28014 ++ {0.0} {} 26.0520000458 0.8294 0 {} 0 0 0
75 {} 7.88736 0.03090 0.08266 ++ {0.0} {} {} 3.23055 0.14299 0.32223 ++ {0.0} {} {} 119.20713 0.58668 1.32369 ++ {0.0} {} 33.8360748291 1.4899 0 {} 0 0 0
76 {} 7.76674 0.03465 0.07872 ++ {0.0} {} {} 3.14275 0.16055 0.33607 ++ {0.0} {} {} 119.23074 0.53674 1.23076 ++ {0.0} {} 21.1716079712 0.7626 0 {} 0 0 0
77 {} 8.55033 0.04263 0.11399 ++ {0.0} {} {} 2.42043 0.12402 0.29820 ++ {0.0} {} {} 119.26179 0.50410 1.25938 ++ {0.0} {} 33.5808029175 0.9644 0 {} 0 0 0
78 {} 8.20485 0.03752 0.08879 ++ {0.0} {} {} 2.34140 0.12510 0.39318 ++ {0.0} {} {} 119.10117 0.54615 1.24082 ++ {0.0} {} 34.5009727478 0.6624 0 {} 0 0 0
79 {} 7.76653 0.03670 0.08463 ++ {0.0} {} {} 1.86006 0.19851 0.28359 ++ {0.0} {} {} 119.21761 0.55844 1.20618 ++ {0.0} {} 25.3050556183 0.6448 0 {} 0 0 0
80 {} 7.91801 0.04054 0.09821 ++ {0.0} {} {} 1.78021 0.13892 0.43661 ++ {0.0} {} {} 119.18053 0.65898 1.34473 ++ {0.0} {} 92.6996078491 1.5452 0 {} 0 0 0
81 {} 8.36148 0.04053 0.05745 ++ {0.0} {} {} 1.40947 0.12074 0.18109 ++ {0.0} {} {} 119.20208 0.64086 1.06572 ++ {0.0} {} 6.98216915131 0.2839 0 {} 0 0 0
82 {} 7.91943 0.03345 0.08722 ++ {0.0} {} {} 0.92728 0.15286 0.32006 ++ {0.0} {} {} 119.15661 0.63654 1.29541 ++ {0.0} {} 23.6231708527 1.2542 0 {} 0 0 0
83 {} 7.94859 0.02934 0.02229 ++ {0.0} {} {} 4.65619 0.11433 0.08207 ++ {0.0} {} {} 118.92525 0.49842 0.35779 ++ {0.0} {} 1.4159090519 0.1107 0 {} 0 0 0
84 {} 8.21641 0.03948 0.18227 ++ {0.0} {} {} 4.06075 0.11818 0.35896 ++ {0.0} {} {} 118.80428 0.65734 1.39749 ++ {0.0} {} 322.747619629 10.2152 0 {} 0 0 0
85 {} 7.80877 0.05295 0.10992 ++ {0.0} {} {} 4.06178 0.12787 0.12261 ++ {0.0} {} {} 118.86299 0.63400 0.60790 ++ {0.0} {} 8.8193025589 0.1364 0 {} 0 0 0
86 {} 7.94832 0.03108 0.06645 ++ {0.0} {} {} 3.22474 0.19851 0.28359 ++ {0.0} {} {} 118.93401 0.47937 1.02610 ++ {0.0} {} 25.6768894196 0.6326 0 {} 0 0 0
87 {} 8.19823 0.03925 0.03926 ++ {0.0} {} {} 2.92346 0.11257 0.11258 ++ {0.0} {} {} 118.73976 0.54268 0.54274 ++ {0.0} {} 2.60270452499 0.1420 0 {} 0 0 0
88 {} 7.50499 0.03553 0.05753 ++ {0.0} {} {} 4.34222 0.13383 0.24538 ++ {0.0} {} {} 118.27263 0.45765 0.73167 ++ {0.0} {} 8.43260955811 0.3539 0 {} 0 0 0
89 {} 8.23218 0.03698 0.00721 ++ {0.0} {} {} 10.22230 0.10793 0.01135 ++ {0.0} {} {} 118.11375 0.57201 0.06014 ++ {0.0} {} 0.14528042078 0.0749 0 {} 0 0 0
90 {} 8.01776 0.03142 0.04650 ++ {0.0} {} {} 3.84613 0.16817 0.25524 ++ {0.0} {} {} 118.20889 0.49859 0.74951 ++ {0.0} {} 6.01385831833 0.2859 0 {} 0 0 0
91 {} 7.50571 0.03463 0.09522 ++ {0.0} {} {} 3.25208 0.13725 0.31542 ++ {0.0} {} {} 118.25598 0.47076 1.33565 ++ {0.0} {} 35.0537834167 1.4192 0 {} 0 0 0
92 {} 8.01748 0.02877 0.04753 ++ {0.0} {} {} 2.98816 0.15800 0.25549 ++ {0.0} {} {} 118.17009 0.53219 0.88083 ++ {0.0} {} 5.79514217377 0.3163 0 {} 0 0 0
93 {} 8.01750 0.03179 0.05653 ++ {0.0} {} {} 1.76510 0.12564 0.39486 ++ {0.0} {} {} 118.18781 0.51822 0.95933 ++ {0.0} {} 14.8436145782 0.3966 0 {} 0 0 0
94 {} 7.50567 0.03494 0.06953 ++ {0.0} {} {} 1.78823 0.21095 0.34569 ++ {0.0} {} {} 118.25848 0.46656 0.95712 ++ {0.0} {} 20.7459964752 0.6163 0 {} 0 0 0
95 {} 8.23088 0.03865 0.09945 ++ {0.0} {} {} 1.45265 0.13257 0.31616 ++ {0.0} {} {} 118.12418 0.58537 1.29135 ++ {0.0} {} 30.663476944 1.0572 0 {} 0 0 0
96 {} 8.76124 0.02766 0.01157 ++ {0.0} {} {} 4.24823 0.12454 0.04161 ++ {0.0} {} {} 117.77471 0.58739 0.19625 ++ {0.0} {} 0.299911350012 0.0852 0 {} 0 0 0
97 {} 7.92329 0.03224 0.06630 ++ {0.0} {} {} 4.15446 0.11793 0.28360 ++ {0.0} {} {} 117.56007 0.45625 0.96778 ++ {0.0} {} 19.3675823212 0.7922 0 {} 0 0 0
98 {} 8.27365 0.02992 0.05605 ++ {0.0} {} {} 4.02299 0.15040 0.28239 ++ {0.0} {} {} 117.74890 0.58253 1.16300 ++ {0.0} {} 12.6215496063 0.4543 0 {} 0 0 0
99 {} 8.76206 0.03375 0.07393 ++ {0.0} {} {} 3.50418 0.16828 0.29799 ++ {0.0} {} {} 117.77155 0.57730 1.19755 ++ {0.0} {} 11.9458427429 0.5505 0 {} 0 0 0
100 {} 8.27328 0.03154 0.07035 ++ {0.0} {} {} 3.25538 0.15161 0.31712 ++ {0.0} {} {} 117.76293 0.58461 1.26674 ++ {0.0} {} 18.981924057 0.9608 0 {} 0 0 0
101 {} 8.76210 0.03427 0.07291 ++ {0.0} {} {} 3.14391 0.14540 0.29098 ++ {0.0} {} {} 117.77007 0.57797 1.17840 ++ {0.0} {} 11.1887769699 0.5219 0 {} 0 0 0
102 {} 7.92303 0.03216 0.09901 ++ {0.0} {} {} 2.55146 0.16901 0.32917 ++ {0.0} {} {} 117.56577 0.45329 1.16448 ++ {0.0} {} 45.7311210632 1.9844 0 {} 0 0 0
103 {} 8.27361 0.02906 0.05175 ++ {0.0} {} {} 2.01744 0.27791 0.39701 ++ {0.0} {} {} 117.76600 0.57103 1.13142 ++ {0.0} {} 16.1153373718 0.4720 0 {} 0 0 0
104 {} 7.67202 0.03406 0.06531 ++ {0.0} {} {} 4.67244 0.12204 0.24515 ++ {0.0} {} {} 116.99755 0.64333 1.15461 ++ {0.0} {} 9.9111700058 0.4627 0 {} 0 0 0
105 {} 7.67230 0.03500 0.08216 ++ {0.0} {} {} 3.17116 0.15315 0.31993 ++ {0.0} {} {} 116.99834 0.64472 1.26746 ++ {0.0} {} 20.4659919739 0.8801 0 {} 0 0 0
106 {} 8.51377 0.06012 0.07773 ++ {0.0} {} {} 4.42640 0.12952 0.17185 ++ {0.0} {} {} 116.07138 0.45238 0.60023 ++ {0.0} {} 6.65126132965 0.2109 0 {} 0 0 0
107 {} 8.51256 0.05738 0.07083 ++ {0.0} {} {} 3.74841 0.22164 0.26154 ++ {0.0} {} {} 116.05961 0.45718 0.57192 ++ {0.0} {} 6.89280509949 0.1896 0 {} 0 0 0
108 {} 8.51148 0.05947 0.05836 ++ {0.0} {} {} 2.29102 0.07313 0.15635 ++ {0.0} {} {} 116.03951 0.48353 0.46990 ++ {0.0} {} 3.53977227211 0.1381 0 {} 0 0 0
109 {} 8.51402 0.06162 0.11072 ++ {0.0} {} {} 1.98314 0.14717 0.29640 ++ {0.0} {} {} 116.04696 0.48832 0.84962 ++ {0.0} {} 20.5084228516 0.4094 0 {} 0 0 0
110 {} 8.24217 0.04117 0.01591 ++ {0.0} {} {} 4.51470 0.12808 0.03928 ++ {0.0} {} {} 115.59000 0.61876 0.18975 ++ {0.0} {} 0.313048660755 0.0839 0 {} 0 0 0
111 {} 8.11939 0.07260 0.13993 ++ {0.0} {} {} 4.49029 0.10618 0.17975 ++ {0.0} {} {} 115.16294 0.61739 1.17037 ++ {0.0} {} 23.5561103821 0.4624 0 {} 0 0 0
112 {} 8.11440 0.06117 0.07316 ++ {0.0} {} {} 3.89743 0.11467 0.13460 ++ {0.0} {} {} 115.13796 0.55182 0.64773 ++ {0.0} {} 4.89737939835 0.1719 0 {} 0 0 0
113 {} 7.91879 0.03457 0.01434 ++ {0.0} {} {} 2.06353 0.14482 0.03820 ++ {0.0} {} {} 115.12907 0.52131 0.13750 ++ {0.0} {} 0.432384073734 0.0818 0 {} 0 0 0
114 {} 7.41266 0.03611 0.07405 ++ {0.0} {} {} 4.04684 0.11654 0.26607 ++ {0.0} {} {} 114.89527 0.55580 1.22459 ++ {0.0} {} 17.2620639801 0.7355 0 {} 0 0 0
115 {} 7.41310 0.03507 0.08463 ++ {0.0} {} {} 2.47004 0.21639 0.30912 ++ {0.0} {} {} 114.88963 0.57216 1.31262 ++ {0.0} {} 35.6831054687 1.3675 0 {} 0 0 0
116 {} 8.36193 0.04277 0.00649 ++ {0.0} {} {} 2.07141 0.12527 0.01393 ++ {0.0} {} {} 114.72578 0.49677 0.05523 ++ {0.0} {} 0.144752115011 0.0752 0 {} 0 0 0
117 {} 8.04681 0.03328 0.04178 ++ {0.0} {} {} 4.34011 0.13775 0.18558 ++ {0.0} {} {} 114.10708 0.68565 0.93437 ++ {0.0} {} 4.04314565659 0.2175 0 {} 0 0 0
118 {} 8.04740 0.03293 0.04337 ++ {0.0} {} {} 1.84611 0.13570 0.18734 ++ {0.0} {} {} 114.10997 0.65466 0.92524 ++ {0.0} {} 4.17049837112 0.2292 0 {} 0 0 0
119 {} 8.04683 0.03338 0.06252 ++ {0.0} {} {} 1.43976 0.17077 0.29247 ++ {0.0} {} {} 114.10925 0.65672 1.16399 ++ {0.0} {} 9.54816436768 0.4469 0 {} 0 0 0
120 {} 8.04707 0.03178 0.04533 ++ {0.0} {} {} 0.81876 0.13917 0.23108 ++ {0.0} {} {} 114.11613 0.69151 1.06054 ++ {0.0} {} 5.09695959091 0.2842 0 {} 0 0 0
121 {} 8.04748 0.03238 0.04674 ++ {0.0} {} {} 0.44753 0.11188 0.16953 ++ {0.0} {} {} 114.12913 0.65139 1.02221 ++ {0.0} {} 5.33124494553 0.2929 0 {} 0 0 0
122 {} 7.54993 0.02686 0.02887 ++ {0.0} {} {} 2.70263 0.18036 0.19819 ++ {0.0} {} {} 112.30582 0.93179 0.99272 ++ {0.0} {} 3.13741660118 0.1559 0 {} 0 0 0
123 {} 7.49928 0.03122 0.04337 ++ {0.0} {} {} 4.26443 0.18750 0.25540 ++ {0.0} {} {} 111.88847 1.19253 1.48710 ++ {0.0} {} 9.09034252167 0.2194 0 {} 0 0 0
124 {} 7.64493 0.02147 0.01568 ++ {0.0} {} {} 4.09100 0.14911 0.09730 ++ {0.0} {} {} 112.01902 0.88385 0.58139 ++ {0.0} {} 0.976899981499 0.1054 0 {} 0 0 0
125 {} 7.64618 0.02072 0.02120 ++ {0.0} {} {} 2.55224 0.17714 0.18135 ++ {0.0} {} {} 112.02232 0.84278 0.86317 ++ {0.0} {} 2.18870544434 0.1455 0 {} 0 0 0
126 {} 6.89248 0.03253 0.04381 ++ {0.0} {} {} 2.55634 0.36094 0.51562 ++ {0.0} {} {} 111.81496 1.03608 1.52068 ++ {0.0} {} 20.6281433105 0.2456 0 {} 0 0 0
127 {} 7.36404 0.02690 0.02039 ++ {0.0} {} {} 2.37016 0.14667 0.09844 ++ {0.0} {} {} 111.91811 0.99148 0.73203 ++ {0.0} {} 1.34215128422 0.1069 0 {} 0 0 0
128 {} 6.85230 0.02897 0.03236 ++ {0.0} {} {} 4.27882 0.16075 0.18558 ++ {0.0} {} {} 111.68176 0.81483 0.94229 ++ {0.0} {} 4.4354596138 0.1679 0 {} 0 0 0
129 {} 6.89140 0.04381 0.04991 ++ {0.0} {} {} 4.12910 0.16886 0.21776 ++ {0.0} {} {} 111.71142 0.85318 1.06477 ++ {0.0} {} 9.87472057343 0.1814 0 {} 0 0 0
130 {} 7.48084 0.02650 0.02983 ++ {0.0} {} {} 2.54076 0.16410 0.19180 ++ {0.0} {} {} 111.52006 1.10063 1.24956 ++ {0.0} {} 4.41195774078 0.1699 0 {} 0 0 0
131 {} 7.49973 0.02847 0.03754 ++ {0.0} {} {} 2.30964 0.17963 0.24514 ++ {0.0} {} {} 111.77586 0.70691 0.98010 ++ {0.0} {} 8.86449432373 0.2081 0 {} 0 0 0
132 {} 6.85213 0.02824 0.03588 ++ {0.0} {} {} 2.29711 0.16799 0.22068 ++ {0.0} {} {} 111.66188 0.82552 1.07352 ++ {0.0} {} 5.01732110977 0.2022 0 {} 0 0 0
133 {} 8.40800 0.04242 0.08561 ++ {0.0} {} {} 4.28375 0.14385 0.29174 ++ {0.0} {} {} 110.43626 0.52352 1.13116 ++ {0.0} {} 15.2089653015 0.5630 0 {} 0 0 0
134 {} 8.40810 0.04250 0.15376 ++ {0.0} {} {} 2.30151 0.15535 0.32354 ++ {0.0} {} {} 110.43623 0.51038 1.30210 ++ {0.0} {} 52.934589386 1.9348 0 {} 0 0 0
135 {} 7.16045 0.02574 0.00680 ++ {0.0} {} {} 4.01522 0.16683 0.04294 ++ {0.0} {} {} 110.06499 0.82783 0.21176 ++ {0.0} {} 0.292771458626 0.0815 0 {} 0 0 0
136 {} 7.16086 0.02180 0.00046 ++ {0.0} {} {} 2.49045 0.27453 0.00730 ++ {0.0} {} {} 109.98529 0.74315 0.01471 ++ {0.0} {} 0.142958700657 0.0717 0 {} 0 0 0
137 {} 6.83188 0.02672 0.00753 ++ {0.0} {} {} 4.01975 0.15934 0.03832 ++ {0.0} {} {} 109.87970 0.69672 0.16754 ++ {0.0} {} 0.15200278163 0.0807 0 {} 0 0 0
138 {} 8.30530 0.03534 0.01979 ++ {0.0} {} {} 4.01332 0.16850 0.09188 ++ {0.0} {} {} 108.92081 0.58448 0.31921 ++ {0.0} {} 1.32571673393 0.0977 0 {} 0 0 0
139 {} 8.31059 0.02325 0.01756 ++ {0.0} {} {} 3.76892 0.14340 0.10074 ++ {0.0} {} {} 108.59280 0.51463 0.36154 ++ {0.0} {} 1.13446557522 0.1094 0 {} 0 0 0
140 {} 8.02301 0.03315 0.03201 ++ {0.0} {} {} 4.08783 0.14913 0.14439 ++ {0.0} {} {} 108.12841 0.52761 0.51082 ++ {0.0} {} 2.52187824249 0.1376 0 {} 0 0 0
141 {} 8.02467 0.05045 0.08535 ++ {0.0} {} {} 2.90792 0.14582 0.27044 ++ {0.0} {} {} 108.10870 0.51218 0.95370 ++ {0.0} {} 12.4114637375 0.4002 0 {} 0 0 0
142 {} 8.02996 0.03658 0.04498 ++ {0.0} {} {} 1.37422 0.13107 0.16863 ++ {0.0} {} {} 108.06256 0.53234 0.68489 ++ {0.0} {} 4.88217115402 0.1990 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 . 'not observed' 2105.508 Hz . . . 4.788 . . 31014 2
2 . . C 13 C-aliphatic . 'not observed' 9649.142 Hz . . . 46.153 . . 31014 2
3 . . N 15 HN . 'not observed' 1400.021 Hz . . . 119.161 . . 31014 2
stop_
save_