Content for NMR-STAR saveframe, "spectral_peak_list_13"
save_spectral_peak_list_13
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_13
_Spectral_peak_list.Entry_ID 31057
_Spectral_peak_list.ID 13
_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 13
_Spectral_peak_list.Experiment_name '3D 1H-13C NOESY aromatic'
_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 .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
1H H1 C13
AbdA_cnoesy-aro.nv
1743.09875488 7000.35009766 4499.94384766
599.664978027 599.664978027 150.791000366
1H.L 1H.P 1H.W 1H.B 1H.E 1H.J 1H.U 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
0 {} 8.21978 0.02439 0.03309 ++ {0.0} {} {} 0.85561 0.07762 0.09025 ++ {0.0} {} {} 137.47736 0.35229 0.43553 ++ {0.0} {} 0.0 0.0223 0 {} 0
1 {} 8.22155 0.02072 0.01813 ++ {0.0} {} {} 3.84741 0.06064 0.04823 ++ {0.0} {} {} 137.54988 0.32788 0.25535 ++ {0.0} {} 0.0 0.0111 0 {} 0
2 {} 8.22288 0.02193 0.02609 ++ {0.0} {} {} 8.40855 0.05078 0.07255 ++ {0.0} {} {} 137.53592 0.43632 0.52972 ++ {0.0} {} 0.0 0.0173 0 {} 0
3 {} 8.15326 0.01958 0.01893 ++ {0.0} {} {} 8.33383 0.06914 0.06662 ++ {0.0} {} {} 137.49162 0.36730 0.35111 ++ {0.0} {} 0.0 0.0130 0 {} 0
4 {} 8.22029 0.03131 0.02287 ++ {0.0} {} {} 7.80765 0.10550 0.08063 ++ {0.0} {} {} 137.48953 0.38056 0.26837 ++ {0.0} {} 0.0 0.0105 0 {} 0
5 {} 8.21978 0.02439 0.03563 ++ {0.0} {} {} 0.85561 0.07762 0.10041 ++ {0.0} {} {} 137.47736 0.35229 0.48934 ++ {0.0} {} 0.0 0.0223 0 {} 0
6 {} 8.18386 0.02321 0.02343 ++ {0.0} {} {} 0.89933 0.10258 0.10357 ++ {0.0} {} {} 136.18040 0.46964 0.47757 ++ {0.0} {} 0.0 0.0138 0 {} 0
7 {} 7.20413 0.03262 0.06901 ++ {0.0} {} {} 2.72433 0.09112 0.16348 ++ {0.0} {} {} 133.65033 0.56108 0.93186 ++ {0.0} {} 0.0 0.0401 0 {} 0
8 {} 7.20421 0.03581 0.06669 ++ {0.0} {} {} 2.97487 0.09421 0.18756 ++ {0.0} {} {} 133.69197 0.54628 0.94831 ++ {0.0} {} 0.0 0.0515 0 {} 0
9 {} 7.20453 0.02790 0.03438 ++ {0.0} {} {} 4.76734 0.08492 0.10152 ++ {0.0} {} {} 133.73254 0.40582 0.50367 ++ {0.0} {} 0.0 0.0179 0 {} 0
10 {} 7.20558 0.02019 0.01521 ++ {0.0} {} {} 4.55398 0.08362 0.05802 ++ {0.0} {} {} 133.80019 0.28664 0.18520 ++ {0.0} {} 0.0 0.0100 0 {} 0
11 {} 7.05080 0.03485 0.10774 ++ {0.0} {} {} 6.74821 0.08541 0.36937 ++ {0.0} {} {} 133.38188 0.68858 1.68635 ++ {0.0} {} 0.0 0.2519 0 {} 0
12 {} 7.05080 0.03485 0.10774 ++ {0.0} {} {} 6.74821 0.08541 0.36937 ++ {0.0} {} {} 133.38188 0.68858 1.68635 ++ {0.0} {} 0.0 0.2519 0 {} 0
13 {} 7.05686 0.02632 0.03182 ++ {0.0} {} {} -0.60192 0.06602 0.07696 ++ {0.0} {} {} 133.34232 0.58499 0.73094 ++ {0.0} {} 0.0 0.0181 0 {} 0
14 {} 7.05314 0.03256 0.04172 ++ {0.0} {} {} 0.69995 0.08733 0.11068 ++ {0.0} {} {} 133.34921 0.63345 0.84597 ++ {0.0} {} 0.0 0.0205 0 {} 0
15 {} 7.05057 0.02260 0.03312 ++ {0.0} {} {} 0.91941 0.08325 0.12113 ++ {0.0} {} {} 133.30611 0.55507 0.77629 ++ {0.0} {} 0.0 0.0226 0 {} 0
16 {} 7.05015 0.01588 0.01575 ++ {0.0} {} {} 1.63484 0.09948 0.09899 ++ {0.0} {} {} 133.36266 0.38333 0.38082 ++ {0.0} {} 0.0 0.0135 0 {} 0
17 {} 7.05431 0.03066 0.05485 ++ {0.0} {} {} 2.73988 0.08756 0.15368 ++ {0.0} {} {} 133.33420 0.63963 1.13323 ++ {0.0} {} 0.0 0.0355 0 {} 0
18 {} 7.05325 0.03369 0.04982 ++ {0.0} {} {} 3.11658 0.09088 0.12854 ++ {0.0} {} {} 133.36574 0.72253 1.19969 ++ {0.0} {} 0.0 0.0274 0 {} 0
19 {} 7.04983 0.01317 0.01881 ++ {0.0} {} {} 4.08343 0.08654 0.06977 ++ {0.0} {} {} 133.32065 0.41190 0.31802 ++ {0.0} {} 0.0 0.0111 0 {} 0
20 {} 7.04928 0.03349 0.04077 ++ {0.0} {} {} 4.94214 0.08429 0.09796 ++ {0.0} {} {} 133.37764 0.65130 0.79417 ++ {0.0} {} 0.0 0.0174 0 {} 0
21 {} 7.04698 0.00951 0.00957 ++ {0.0} {} {} 6.23611 0.08306 0.15060 ++ {0.0} {} {} 133.36279 0.36527 0.18388 ++ {0.0} {} 0.0 0.0091 0 {} 0
22 {} 7.32696 0.01978 0.02076 ++ {0.0} {} {} 6.69070 0.09407 0.09762 ++ {0.0} {} {} 131.96088 0.39313 0.41629 ++ {0.0} {} 0.0 0.0116 0 {} 0
23 {} 7.24250 0.03571 0.04459 ++ {0.0} {} {} 4.25392 0.07355 0.09166 ++ {0.0} {} {} 131.85065 0.42846 0.58289 ++ {0.0} {} 0.0 0.0170 0 {} 0
24 {} 7.23921 0.03840 0.04578 ++ {0.0} {} {} 3.35722 0.07735 0.09704 ++ {0.0} {} {} 131.78593 0.55206 0.73887 ++ {0.0} {} 0.0 0.0164 0 {} 0
25 {} 7.24054 0.02778 0.04190 ++ {0.0} {} {} 2.87570 0.08248 0.11960 ++ {0.0} {} {} 131.84343 0.46251 0.72002 ++ {0.0} {} 0.0 0.0245 0 {} 0
26 {} 7.24292 0.02859 0.04151 ++ {0.0} {} {} 0.72622 0.07076 0.08228 ++ {0.0} {} {} 131.83463 0.54249 0.66779 ++ {0.0} {} 0.0 0.0141 0 {} 0
27 {13.HE1} 7.32026 0.01317 0.01881 ++ {0.0} {} {40.HD21} 0.72508 0.09605 0.11839 ++ {0.0} {} {13.CE1} 131.90320 0.37160 0.47673 ++ {0.0} {} 0.0 0.0152 0 {} 0
28 {} 7.32294 0.01086 0.02328 ++ {0.0} {} {} 2.77070 0.07598 0.07361 ++ {0.0} {} {} 131.87595 0.36568 0.34795 ++ {0.0} {} 0.0 0.0104 0 {} 0
29 {} 7.33083 0.02850 0.03265 ++ {0.0} {} {} 2.88664 0.08494 0.10445 ++ {0.0} {} {} 131.87373 0.44265 0.53571 ++ {0.0} {} 0.0 0.0138 0 {} 0
30 {} 7.33586 0.01945 0.02241 ++ {0.0} {} {} 3.34111 0.08938 0.10090 ++ {0.0} {} {} 131.92313 0.44707 0.53283 ++ {0.0} {} 0.0 0.0135 0 {} 0
31 {} 7.31291 0.01963 0.01849 ++ {0.0} {} {} 4.26699 0.09182 0.08357 ++ {0.0} {} {} 131.93454 0.46296 0.41946 ++ {0.0} {} 0.0 0.0099 0 {} 0
32 {} 7.33426 0.02258 0.02079 ++ {0.0} {} {} 5.07867 0.08702 0.08031 ++ {0.0} {} {} 131.95917 0.41466 0.37520 ++ {0.0} {} 0.0 0.0099 0 {} 0
33 {} 7.24108 0.01496 0.01536 ++ {0.0} {} {} 6.92840 0.08839 0.08979 ++ {0.0} {} {} 131.90085 0.34871 0.35599 ++ {0.0} {} 0.0 0.0089 0 {} 0
34 {24.HD1} 7.40796 0.02589 0.04125 ++ {0.0} {} {24.HB3} 3.26209 0.12303 0.18973 ++ {0.0} {} {24.CD1} 131.95613 0.52545 0.88981 ++ {0.0} {} 0.0 0.0284 0 {} 0
35 {} 7.41366 0.01561 0.01924 ++ {0.0} {} {} 4.27902 0.07931 0.09268 ++ {0.0} {} {} 131.94594 0.46963 0.59968 ++ {0.0} {} 0.0 0.0120 0 {} 0
36 {24.HD2} 7.40775 0.01954 0.03104 ++ {0.0} {} {24.HA} 4.45195 0.09569 0.14910 ++ {0.0} {} {24.CD2} 131.90100 0.50556 0.81532 ++ {0.0} {} 0.0 0.0225 0 {} 0
37 {} 7.41374 0.02880 0.02932 ++ {0.0} {} {} 6.93214 0.08282 0.11832 ++ {0.0} {} {} 131.94038 0.52497 0.54131 ++ {0.0} {} 0.0 0.0090 0 {} 0
38 {22.HD1} 6.94648 0.03238 0.06659 ++ {0.0} {} {22.HB3} 3.10668 0.16329 0.24133 ++ {0.0} {} {22.CD1} 132.38826 0.51540 0.86956 ++ {0.0} {} 0.0 0.0278 0 {} 0
39 {} 6.97390 0.01585 0.02684 ++ {0.0} {} {} 7.33875 0.09095 0.13728 ++ {0.0} {} {} 131.88295 0.40242 0.63624 ++ {0.0} {} 0.0 0.0208 -1 {} 0
40 {} 6.95484 0.02799 0.03584 ++ {0.0} {} {} 4.26906 0.06649 0.08696 ++ {0.0} {} {} 132.41908 0.46414 0.64744 ++ {0.0} {} 0.0 0.0144 0 {} 0
41 {} 6.95284 0.03364 0.04296 ++ {0.0} {} {} 4.64147 0.09030 0.11516 ++ {0.0} {} {} 132.38354 0.46998 0.65711 ++ {0.0} {} 0.0 0.0145 0 {} 0
42 {} 6.94877 0.00860 0.02325 ++ {0.0} {} {} 5.69623 0.05248 0.07269 ++ {0.0} {} {} 132.43883 0.30311 0.40618 ++ {0.0} {} 0.0 0.0132 0 {} 0
43 {} 6.96440 0.02616 0.03629 ++ {0.0} {} {} 6.34497 0.07628 0.09332 ++ {0.0} {} {} 132.31212 0.57435 0.73882 ++ {0.0} {} 0.0 0.0122 0 {} 0
44 {} 6.96338 0.00968 0.01124 ++ {0.0} {} {} 7.58308 0.08664 0.09433 ++ {0.0} {} {} 131.99280 0.51111 0.59354 ++ {0.0} {} 0.0 0.0104 -1 {} 0
45 {} 6.94981 0.01314 0.01877 ++ {0.0} {} {} 7.83279 0.08218 0.09715 ++ {0.0} {} {} 132.39674 0.56726 0.73800 ++ {0.0} {} 0.0 0.0125 0 {} 0
46 {} 7.62716 0.00765 0.01829 ++ {0.0} {} {} 0.19996 0.09009 0.10055 ++ {0.0} {} {} 132.34143 0.47631 0.55547 ++ {0.0} {} 0.0 0.0104 -1 {} 0
47 {} 7.61120 0.02343 0.05550 ++ {0.0} {} {} 0.46230 0.06844 0.10413 ++ {0.0} {} {} 132.31299 0.52426 0.83517 ++ {0.0} {} 0.0 0.0214 0 {} 0
48 {} 7.60483 0.02408 0.03899 ++ {0.0} {} {} 0.97358 0.07950 0.09312 ++ {0.0} {} {} 131.97615 0.49282 0.61925 ++ {0.0} {} 0.0 0.0117 -1 {} 0
49 {} 7.61129 0.03630 0.07433 ++ {0.0} {} {} 7.25771 0.08306 0.15688 ++ {0.0} {} {} 132.31996 0.55464 1.00100 ++ {0.0} {} 0.0 0.0446 0 {} 0
50 {} 7.60900 0.02355 0.03169 ++ {0.0} {} {} 6.94082 0.10851 0.14318 ++ {0.0} {} {} 132.36195 0.73251 1.06131 ++ {0.0} {} 0.0 0.0149 0 {} 0
51 {} 7.60984 0.02269 0.02395 ++ {0.0} {} {} 2.32793 0.07699 0.08205 ++ {0.0} {} {} 132.34482 0.35530 0.38653 ++ {0.0} {} 0.0 0.0095 0 {} 0
52 {} 7.61209 0.02281 0.02376 ++ {0.0} {} {} 4.63875 0.06292 0.06537 ++ {0.0} {} {} 132.33813 0.51337 0.54519 ++ {0.0} {} 0.0 0.0093 0 {} 0
53 {} 7.61017 0.03450 0.11521 ++ {0.0} {} {} 7.80898 0.10674 0.22239 ++ {0.0} {} {} 131.95850 0.40961 0.77740 ++ {0.0} {} 0.0 0.0853 0 {} 0
54 {} 7.80260 0.02425 0.02936 ++ {0.0} {} {} 0.46535 0.07830 0.09725 ++ {0.0} {} {} 131.96545 0.37330 0.49280 ++ {0.0} {} 0.0 0.0128 0 {} 0
55 {} 7.81453 0.03319 0.06481 ++ {0.0} {} {} 0.97871 0.06742 0.10200 ++ {0.0} {} {} 131.91385 0.51762 0.82871 ++ {0.0} {} 0.0 0.0218 0 {} 0
56 {} 7.81071 0.03354 0.04713 ++ {0.0} {} {} 3.30747 0.09365 0.14716 ++ {0.0} {} {} 131.88548 0.63746 1.00083 ++ {0.0} {} 0.0 0.0202 0 {} 0
57 {} 7.80533 0.02567 0.05643 ++ {0.0} {} {} 3.54658 0.08469 0.15098 ++ {0.0} {} {} 131.91901 0.66262 1.02035 ++ {0.0} {} 0.0 0.0164 0 {} 0
58 {} 7.79681 0.02763 0.03124 ++ {0.0} {} {} 3.83620 0.07959 0.09007 ++ {0.0} {} {} 131.89952 0.65302 0.75711 ++ {0.0} {} 0.0 0.0104 0 {} 0
59 {} 7.80754 0.04876 0.05623 ++ {0.0} {} {} 6.80724 0.12263 0.20319 ++ {0.0} {} {} 131.87566 0.64377 0.91683 ++ {0.0} {} 0.0 0.0151 0 {} 0
60 {} 7.81499 0.04326 0.04983 ++ {0.0} {} {} 6.93597 0.08556 0.13908 ++ {0.0} {} {} 131.91847 0.48631 0.65593 ++ {0.0} {} 0.0 0.0134 0 {} 0
61 {} 7.80753 0.03756 0.11419 ++ {0.0} {} {} 7.60935 0.15801 0.22572 ++ {0.0} {} {} 131.92415 0.45488 0.85658 ++ {0.0} {} 0.0 0.1163 0 {} 0
62 {} 7.82018 0.01359 0.01251 ++ {0.0} {} {} 4.84203 0.05353 0.04895 ++ {0.0} {} {} 131.92146 0.38313 0.34427 ++ {0.0} {} 0.0 0.0123 0 {} 0
63 {22.HE2} 6.93852 0.04390 0.08338 ++ {0.0} {} {22.HZ} 6.34332 0.08347 0.14981 ++ {0.0} {} {22.CE2} 130.60251 0.52479 0.92591 ++ {0.0} {} 0.0 0.0462 0 {} 0
64 {} 6.94416 0.05046 0.02301 ++ {0.0} {} {} 4.78088 0.09126 0.07736 ++ {0.0} {} {} 130.64613 0.66537 0.50947 ++ {0.0} {} 0.0 0.0088 0 {} 0
65 {22.HE1} 6.93583 0.03494 0.03827 ++ {0.0} {} {19.HA} 4.25758 0.07019 0.07773 ++ {0.0} {} {22.CE1} 130.54147 0.43969 0.48551 ++ {0.0} {} 0.0 0.0121 0 {} 0
66 {} 6.93357 0.01577 0.01414 ++ {0.0} {} {} 3.92959 0.06239 0.05682 ++ {0.0} {} {} 130.52953 0.47743 0.40429 ++ {0.0} {} 0.0 0.0094 0 {} 0
67 {} 6.93767 0.03061 0.04312 ++ {0.0} {} {} 2.27616 0.09358 0.12616 ++ {0.0} {} {} 130.60869 0.41450 0.57050 ++ {0.0} {} 0.0 0.0174 0 {} 0
68 {} 6.93496 0.01660 0.01379 ++ {0.0} {} {} 2.72392 0.10369 0.08958 ++ {0.0} {} {} 130.90642 0.49941 0.39833 ++ {0.0} {} 0.0 0.0090 0 {} 0
69 {} 6.94104 0.03704 0.03872 ++ {0.0} {} {} 1.32123 0.07333 0.07651 ++ {0.0} {} {} 130.56798 0.55782 0.59042 ++ {0.0} {} 0.0 0.0116 0 {} 0
70 {} 6.93699 0.03577 0.04166 ++ {0.0} {} {} 0.90178 0.09195 0.09927 ++ {0.0} {} {} 130.53731 0.72700 0.81376 ++ {0.0} {} 0.0 0.0124 0 {} 0
71 {} 7.27300 0.02317 0.02073 ++ {0.0} {} {} 1.69276 0.08044 0.07509 ++ {0.0} {} {} 130.05106 0.35991 0.31828 ++ {0.0} {} 0.0 0.0098 0 {} 0
72 {} 7.26041 0.01665 0.02062 ++ {0.0} {} {} 4.63148 0.08723 0.10725 ++ {0.0} {} {} 129.58656 0.53067 0.68691 ++ {0.0} {} 0.0 0.0154 0 {} 0
73 {} 7.25723 0.02998 0.06060 ++ {0.0} {} {} 2.39546 0.16434 0.23894 ++ {0.0} {} {} 129.53406 0.56174 0.88931 ++ {0.0} {} 0.0 0.0261 0 {} 0
74 {} 7.25689 0.02479 0.03958 ++ {0.0} {} {} 0.57347 0.09743 0.13705 ++ {0.0} {} {} 129.56360 0.45806 0.53335 ++ {0.0} {} 0.0 0.0130 0 {} 0
75 {} 7.25124 0.02350 0.02059 ++ {0.0} {} {} 0.73576 0.07549 0.06731 ++ {0.0} {} {} 129.53003 0.65967 0.55482 ++ {0.0} {} 0.0 0.0094 0 {} 0
76 {} 7.26079 0.04258 0.09242 ++ {0.0} {} {} 7.60807 0.10197 0.37621 ++ {0.0} {} {} 129.50766 0.51367 0.92688 ++ {0.0} {} 0.0 0.0556 0 {} 0
77 {} 7.26633 0.01437 0.01387 ++ {0.0} {} {} 6.97407 0.07757 0.07516 ++ {0.0} {} {} 129.53076 0.34734 0.33520 ++ {0.0} {} 0.0 0.0105 0 {} 0
78 {} 7.26291 0.00905 0.00964 ++ {0.0} {} {} 1.30561 0.07946 0.08530 ++ {0.0} {} {} 129.55093 0.34962 0.37241 ++ {0.0} {} 0.0 0.0093 0 {} 0
79 {} 6.35179 0.03057 0.04478 ++ {0.0} {} {} 3.92441 0.06529 0.09208 ++ {0.0} {} {} 127.78769 0.50258 0.72494 ++ {0.0} {} 0.0 0.0195 0 {} 0
80 {22.HZ} 6.34455 0.04103 0.07862 ++ {0.0} {} {22.HE2} 6.93802 0.08905 0.23993 ++ {0.0} {} {22.CZ} 127.90170 0.55134 0.97445 ++ {0.0} {} 0.0 0.0468 0 {} 0
81 {} 6.33400 0.01036 0.03020 ++ {0.0} {} {} 0.88428 0.07840 0.09764 ++ {0.0} {} {} 127.78630 0.47479 0.64872 ++ {0.0} {} 0.0 0.0172 0 {} 0
82 {} 6.34578 0.02143 0.01851 ++ {0.0} {} {} 1.34249 0.04343 0.08634 ++ {0.0} {} {} 128.03696 0.25861 0.21065 ++ {0.0} {} 0.0 0.0092 0 {} 0
83 {} 6.34839 0.01948 0.02290 ++ {0.0} {} {} 1.69989 0.08238 0.09487 ++ {0.0} {} {} 128.19357 0.62164 0.72540 ++ {0.0} {} 0.0 0.0131 0 {} 0
84 {} 6.08746 0.03904 0.04554 ++ {0.0} {} {} 3.29445 0.07832 0.10305 ++ {0.0} {} {} 127.04094 0.45914 0.63806 ++ {0.0} {} 0.0 0.0178 0 {} 0
85 {} 6.08993 0.01059 0.01143 ++ {0.0} {} {} 3.48927 0.07580 0.08124 ++ {0.0} {} {} 126.91077 0.55007 0.59412 ++ {0.0} {} 0.0 0.0118 0 {} 0
86 {} 6.08827 0.02248 0.02576 ++ {0.0} {} {} 6.74528 0.08873 0.10520 ++ {0.0} {} {} 126.88041 0.42166 0.47317 ++ {0.0} {} 0.0 0.0124 0 {} 0
87 {} 6.07889 0.01435 0.01340 ++ {0.0} {} {} 5.30789 0.09143 0.08457 ++ {0.0} {} {} 126.77955 0.47518 0.44459 ++ {0.0} {} 0.0 0.0082 0 {} 0
88 {} 6.06062 0.01481 0.01708 ++ {0.0} {} {} -0.76132 0.07292 0.08058 ++ {0.0} {} {} 126.87875 0.30585 0.34109 ++ {0.0} {} 0.0 0.0098 0 {} 0
89 {} 6.08152 0.04134 0.05643 ++ {0.0} {} {} -0.59162 0.05820 0.07731 ++ {0.0} {} {} 126.93735 0.42581 0.53936 ++ {0.0} {} 0.0 0.0119 0 {} 0
90 {} 7.28568 0.02065 0.02956 ++ {0.0} {} {} 7.54663 0.06578 0.10054 ++ {0.0} {} {} 124.89584 0.61919 0.96441 ++ {0.0} {} 0.0 0.0197 0 {} 0
91 {} 7.00429 0.01310 0.01331 ++ {0.0} {} {} 7.33334 0.07342 0.07416 ++ {0.0} {} {} 123.16147 0.50856 0.51677 ++ {0.0} {} 0.0 0.0088 0 {} 0
92 {} 6.44152 0.04623 0.07265 ++ {0.0} {} {} 7.18854 0.08786 0.15220 ++ {0.0} {} {} 123.45605 0.63478 1.27623 ++ {0.0} {} 0.0 0.0326 0 {} 0
93 {} 6.44444 0.03581 0.06317 ++ {0.0} {} {} 5.69541 0.08482 0.15232 ++ {0.0} {} {} 123.51591 0.58097 0.98138 ++ {0.0} {} 0.0 0.0258 0 {} 0
94 {50.HH2} 6.43868 0.04913 0.08393 ++ {0.0} {} {19.HA} 4.23321 0.07950 0.12905 ++ {0.0} {} {50.CH2} 123.50695 0.59438 1.01382 ++ {0.0} {} 0.0 0.0296 0 {} 0
95 {} 6.45017 0.02514 0.02776 ++ {0.0} {} {} 3.05966 0.09435 0.10920 ++ {0.0} {} {} 123.46780 0.32794 0.37698 ++ {0.0} {} 0.0 0.0102 0 {} 0
96 {} 6.45263 0.02218 0.03005 ++ {0.0} {} {} -0.30446 0.09358 0.11876 ++ {0.0} {} {} 123.53227 0.48349 0.67530 ++ {0.0} {} 0.0 0.0144 0 {} 0
97 {} 6.45270 0.01551 0.01827 ++ {0.0} {} {} 1.92930 0.07420 0.08265 ++ {0.0} {} {} 123.53379 0.34872 0.41718 ++ {0.0} {} 0.0 0.0108 0 {} 0
98 {} 6.41525 0.02185 0.02050 ++ {0.0} {} {} 2.48471 0.06369 0.05831 ++ {0.0} {} {} 122.61288 0.55961 0.50007 ++ {0.0} {} 0.0 0.0079 0 {} 0
99 {} 6.43421 0.02173 0.02191 ++ {0.0} {} {} 6.18804 0.03740 0.08275 ++ {0.0} {} {} 123.49737 0.36115 0.36488 ++ {0.0} {} 0.0 0.0088 0 {} 0
100 {} 7.73968 0.03169 0.04924 ++ {0.0} {} {} 7.18800 0.08253 0.12906 ++ {0.0} {} {} 121.69558 0.17810 0.30162 ++ {0.0} {} 0.0 0.0284 0 {} 0
101 {} 7.19266 0.03207 0.04678 ++ {0.0} {} {} 7.73348 0.08072 0.11387 ++ {0.0} {} {} 121.64883 0.18104 0.28185 ++ {0.0} {} 0.0 0.0196 0 {} 0
102 {} 6.81054 0.00920 0.02519 ++ {0.0} {} {} 7.80504 0.07425 0.09217 ++ {0.0} {} {} 121.54542 0.52261 0.70449 ++ {0.0} {} 0.0 0.0134 0 {} 0
103 {} 6.82072 0.02387 0.02756 ++ {0.0} {} {} 3.84960 0.07070 0.08268 ++ {0.0} {} {} 121.66902 0.55089 0.66545 ++ {0.0} {} 0.0 0.0110 0 {} 0
104 {} 6.81289 0.02343 0.02092 ++ {0.0} {} {} 3.50579 0.10345 0.09058 ++ {0.0} {} {} 121.52412 0.82169 0.69491 ++ {0.0} {} 0.0 0.0075 0 {} 0
105 {} 6.78649 0.01597 0.01543 ++ {0.0} {} {} 3.30692 0.08522 0.08359 ++ {0.0} {} {} 121.59193 0.38853 0.37891 ++ {0.0} {} 0.0 0.0085 0 {} 0
106 {} 6.80139 0.01549 0.01902 ++ {0.0} {} {} 0.44513 0.07928 0.08873 ++ {0.0} {} {} 121.74773 0.39484 0.47040 ++ {0.0} {} 0.0 0.0086 0 {} 0
107 {} 6.81181 0.02611 0.03759 ++ {0.0} {} {} 3.19993 0.09473 0.16804 ++ {0.0} {} {} 120.28893 0.63028 1.17441 ++ {0.0} {} 0.0 0.0252 0 {} 0
108 {} 6.81332 0.01858 0.02019 ++ {0.0} {} {} 4.24163 0.09907 0.10848 ++ {0.0} {} {} 120.23897 0.48680 0.54686 ++ {0.0} {} 0.0 0.0099 0 {} 0
109 {} 6.80804 0.02048 0.02208 ++ {0.0} {} {} 5.74711 0.10684 0.12003 ++ {0.0} {} {} 120.20461 0.37013 0.40304 ++ {0.0} {} 0.0 0.0096 0 {} 0
110 {} 6.80669 0.02709 0.06721 ++ {0.0} {} {} 5.70704 0.08856 0.17703 ++ {0.0} {} {} 121.21894 0.29575 0.50162 ++ {0.0} {} 0.0 0.0286 0 {} 0
111 {} 6.81238 0.01614 0.01750 ++ {0.0} {} {} 6.45279 0.08846 0.09550 ++ {0.0} {} {} 120.21549 0.27096 0.30136 ++ {0.0} {} 0.0 0.0098 0 {} 0
112 {} 6.81315 0.01635 0.01679 ++ {0.0} {} {} -0.50221 0.05700 0.05867 ++ {0.0} {} {} 120.31564 0.33377 0.34566 ++ {0.0} {} 0.0 0.0090 0 {} 0
113 {} 6.66398 0.03444 0.05608 ++ {0.0} {} {} 6.94030 0.04236 0.13370 ++ {0.0} {} {} 119.77435 0.48524 0.66783 ++ {0.0} {} 0.0 0.0140 0 {} 0
114 {} 6.80039 0.02180 0.03015 ++ {0.0} {} {} 6.66734 0.08343 0.12540 ++ {0.0} {} {} 119.85524 0.58091 0.99540 ++ {0.0} {} 0.0 0.0304 0 {} 0
115 {} 6.67830 0.01937 0.03572 ++ {0.0} {} {} 4.27294 0.07579 0.11198 ++ {0.0} {} {} 119.79586 0.55387 0.85514 ++ {0.0} {} 0.0 0.0191 0 {} 0
116 {} 6.66589 0.03359 0.05255 ++ {0.0} {} {} 4.78212 0.08114 0.11785 ++ {0.0} {} {} 119.81958 0.60199 0.89148 ++ {0.0} {} 0.0 0.0166 0 {} 0
117 {} 6.66477 0.02989 0.03234 ++ {0.0} {} {} 6.53842 0.07980 0.11400 ++ {0.0} {} {} 119.77663 0.53793 0.59907 ++ {0.0} {} 0.0 0.0098 0 {} 0
118 {} 6.65882 0.01638 0.02092 ++ {0.0} {} {} 3.00280 0.07507 0.09270 ++ {0.0} {} {} 119.85947 0.35104 0.45455 ++ {0.0} {} 0.0 0.0123 0 {} 0
119 {} 6.66359 0.01554 0.01590 ++ {0.0} {} {} 2.69874 0.08972 0.09160 ++ {0.0} {} {} 119.76194 0.33449 0.34474 ++ {0.0} {} 0.0 0.0090 0 {} 0
120 {} 6.66212 0.01869 0.02124 ++ {0.0} {} {} 0.93497 0.08265 0.08879 ++ {0.0} {} {} 119.80726 0.53230 0.58927 ++ {0.0} {} 0.0 0.0097 0 {} 0
121 {} 7.28414 0.03017 0.05082 ++ {0.0} {} {} 7.14581 0.08778 0.12540 ++ {0.0} {} {} 119.83395 0.61485 1.36586 ++ {0.0} {} 0.0 0.0369 0 {} 0
122 {} 7.27837 0.01641 0.02030 ++ {0.0} {} {} 4.46699 0.05867 0.07370 ++ {0.0} {} {} 119.76557 0.38186 0.48595 ++ {0.0} {} 0.0 0.0120 0 {} 0
123 {} 7.27687 0.02323 0.02060 ++ {0.0} {} {} 3.31112 0.07708 0.06897 ++ {0.0} {} {} 119.79750 0.48474 0.39869 ++ {0.0} {} 0.0 0.0074 0 {} 0
124 {} 7.26929 0.01999 0.02110 ++ {0.0} {} {} 0.86145 0.06473 0.06672 ++ {0.0} {} {} 119.73473 0.38398 0.39917 ++ {0.0} {} 0.0 0.0091 0 {} 0
125 {} 7.13572 0.01442 0.02045 ++ {0.0} {} {} 5.37297 0.07661 0.09523 ++ {0.0} {} {} 119.83839 0.38579 0.51228 ++ {0.0} {} 0.0 0.0104 0 {} 0
126 {} 7.14612 0.01291 0.01442 ++ {0.0} {} {} 3.75978 0.05913 0.06812 ++ {0.0} {} {} 119.74993 0.34462 0.39361 ++ {0.0} {} 0.0 0.0081 0 {} 0
127 {} 7.13886 0.00950 0.01151 ++ {0.0} {} {} 2.31177 0.09043 0.10409 ++ {0.0} {} {} 119.86215 0.30903 0.37460 ++ {0.0} {} 0.0 0.0088 0 {} 0
128 {} 6.86662 0.02704 0.07163 ++ {0.0} {} {} 7.19927 0.07690 0.19220 ++ {0.0} {} {} 117.94637 0.81183 1.68209 ++ {0.0} {} 0.0 0.1782 0 {} 0
129 {} 6.74927 0.02665 0.09738 ++ {0.0} {} {} 7.04976 0.07094 0.18752 ++ {0.0} {} {} 118.01558 0.70482 1.74098 ++ {0.0} {} 0.0 0.3297 0 {} 0
130 {} 6.74992 0.03044 0.04513 ++ {0.0} {} {} 6.08191 0.07817 0.12328 ++ {0.0} {} {} 117.96954 0.57672 0.88833 ++ {0.0} {} 0.0 0.0189 0 {} 0
131 {} 6.86480 0.02448 0.04176 ++ {0.0} {} {} 4.78084 0.08811 0.18128 ++ {0.0} {} {} 117.93127 0.72720 1.45821 ++ {0.0} {} 0.0 0.0350 0 {} 0
132 {} 6.74761 0.02756 0.04073 ++ {0.0} {} {} 4.78524 0.06584 0.10571 ++ {0.0} {} {} 117.97835 0.73379 1.20271 ++ {0.0} {} 0.0 0.0188 0 {} 0
133 {} 6.87246 0.02226 0.03112 ++ {0.0} {} {} 2.97123 0.10909 0.19666 ++ {0.0} {} {} 117.92844 0.64640 0.96953 ++ {0.0} {} 0.0 0.0159 0 {} 0
134 {} 6.86336 0.02650 0.04018 ++ {0.0} {} {} 2.69974 0.09910 0.15254 ++ {0.0} {} {} 117.98441 0.54554 0.75078 ++ {0.0} {} 0.0 0.0140 0 {} 0
135 {} 6.73858 0.01395 0.01517 ++ {0.0} {} {} 3.29519 0.09627 0.10759 ++ {0.0} {} {} 117.94241 0.44722 0.50989 ++ {0.0} {} 0.0 0.0101 0 {} 0
136 {} 6.74415 0.02608 0.02957 ++ {0.0} {} {} 3.09772 0.07383 0.08740 ++ {0.0} {} {} 117.91062 0.43038 0.52039 ++ {0.0} {} 0.0 0.0110 0 {} 0
137 {} 6.74971 0.01693 0.01858 ++ {0.0} {} {} 3.91445 0.06495 0.07110 ++ {0.0} {} {} 117.90533 0.38843 0.44057 ++ {0.0} {} 0.0 0.0101 0 {} 0
138 {} 6.86733 0.01615 0.00954 ++ {0.0} {} {} 5.15402 0.11519 0.08176 ++ {0.0} {} {} 117.95918 0.25910 0.17496 ++ {0.0} {} 0.0 0.0066 0 {} 0
139 {} 6.87170 0.01859 0.01800 ++ {0.0} {} {} 6.52787 0.08778 0.12540 ++ {0.0} {} {} 117.92278 0.35093 0.33227 ++ {0.0} {} 0.0 0.0083 0 {} 0
140 {} 6.74930 0.03338 0.04698 ++ {0.0} {} {} 2.07044 0.07824 0.10914 ++ {0.0} {} {} 118.02486 0.77425 1.18921 ++ {0.0} {} 0.0 0.0145 0 {} 0
141 {} 6.75303 0.02114 0.03148 ++ {0.0} {} {} 0.92371 0.09422 0.13529 ++ {0.0} {} {} 118.00106 0.65241 0.98997 ++ {0.0} {} 0.0 0.0180 0 {} 0
142 {10.HE2} 6.74932 0.02487 0.04333 ++ {0.0} {} {40.HD11} 0.68873 0.09437 0.17505 ++ {0.0} {} {10.CE2} 117.95142 0.58084 0.89742 ++ {0.0} {} 0.0 0.0268 0 {} 0
143 {} 6.74891 0.02146 0.02688 ++ {0.0} {} {} -0.60142 0.07498 0.09611 ++ {0.0} {} {} 117.99319 0.58272 0.79386 ++ {0.0} {} 0.0 0.0137 0 {} 0
144 {} 6.74921 0.02075 0.02335 ++ {0.0} {} {} 6.37857 0.06656 0.07206 ++ {0.0} {} {} 117.94131 0.66115 0.74624 ++ {0.0} {} 0.0 0.0100 0 {} 0
145 {} 6.86193 0.01474 0.01806 ++ {0.0} {} {} 1.10295 0.07128 0.07971 ++ {0.0} {} {} 117.90823 0.31226 0.37160 ++ {0.0} {} 0.0 0.0107 0 {} 0
146 {} 6.73029 0.01022 0.00967 ++ {0.0} {} {} 1.71706 0.09683 0.09246 ++ {0.0} {} {} 117.91232 0.29053 0.27493 ++ {0.0} {} 0.0 0.0083 0 {} 0
147 {} 6.86634 0.01378 0.01239 ++ {0.0} {} {} 6.04447 0.10169 0.09518 ++ {0.0} {} {} 117.84721 0.36835 0.33230 ++ {0.0} {} 0.0 0.0079 0 {} 0
148 {} 7.54632 0.02151 0.04097 ++ {0.0} {} {} 7.28635 0.07669 0.11999 ++ {0.0} {} {} 114.70541 0.87343 1.43536 ++ {0.0} {} 0.0 0.0310 0 {} 0
149 {50.HZ2} 7.19214 0.03497 0.08425 ++ {0.0} {} {50.HH2} 6.44452 0.08022 0.14396 ++ {0.0} {} {50.CZ2} 114.25507 0.72145 1.51570 ++ {0.0} {} 0.0 0.0450 0 {} 0
150 {50.HZ2} 7.19427 0.04481 0.05270 ++ {0.0} {} {15.HG21} 1.33243 0.07678 0.10942 ++ {0.0} {} {50.CZ2} 114.30791 0.70416 1.00310 ++ {0.0} {} 0.0 0.0151 0 {} 0
151 {50.HZ2} 7.19151 0.02215 0.02538 ++ {0.0} {} {19.HG2} 2.55299 0.06788 0.08280 ++ {0.0} {} {50.CZ2} 114.26299 0.64407 0.76193 ++ {0.0} {} 0.0 0.0107 0 {} 0
152 {50.HZ2} 7.19832 0.01882 0.01751 ++ {0.0} {} {15.HA} 3.44374 0.11799 0.11420 ++ {0.0} {} {50.CZ2} 114.22898 0.49460 0.45647 ++ {0.0} {} 0.0 0.0081 0 {} 0
153 {50.HZ2} 7.19232 0.01450 0.01279 ++ {0.0} {} {19.HA} 4.22599 0.09342 0.08449 ++ {0.0} {} {50.CZ2} 114.16803 0.37853 0.31589 ++ {0.0} {} 0.0 0.0075 0 {} 0
154 {50.HZ2} 7.19387 0.02023 0.01856 ++ {0.0} {} {19.HB2} 2.15189 0.10824 0.10193 ++ {0.0} {} {50.CZ2} 114.12380 0.59967 0.52826 ++ {0.0} {} 0.0 0.0078 0 {} 0
155 {50.HZ2} 7.19325 0.03475 0.03760 ++ {0.0} {} {50.HE1} 9.89985 0.11027 0.12420 ++ {0.0} {} {50.CZ2} 114.25294 0.60076 0.70578 ++ {0.0} {} 0.0 0.0132 0 {} 0
156 {} 7.39283 0.01566 0.01945 ++ {0.0} {} {} 2.81711 0.08545 0.10717 ++ {0.0} {} {} 130.96906 0.38010 0.49752 ++ {0.0} {} 0.0 0.0126 0 {} 0
157 {} 7.38068 0.02280 0.02283 ++ {0.0} {} {} 9.01130 0.06097 0.06108 ++ {0.0} {} {} 131.04828 0.49649 0.49775 ++ {0.0} {} 0.0 0.0087 0 {} 0
158 {} 8.22555 0.01044 0.01992 ++ {0.0} {} {} 5.66125 0.11472 0.10913 ++ {0.0} {} {} 137.56493 0.35509 0.32843 ++ {0.0} {} 0.0 0.0081 0 {} 0
159 {} 8.15680 0.02259 0.02554 ++ {0.0} {} {} 6.49234 0.08107 0.08206 ++ {0.0} {} {} 137.50177 0.31040 0.31673 ++ {0.0} {} 0.0 0.0089 0 {} 0
160 {} 8.15690 0.02253 0.02176 ++ {0.0} {} {} 7.55027 0.11252 0.10806 ++ {0.0} {} {} 137.51285 0.37348 0.35967 ++ {0.0} {} 0.0 0.0084 0 {} 0
161 {} 8.23146 0.01881 0.02335 ++ {0.0} {} {} -0.97649 0.07554 0.08892 ++ {0.0} {} {} 138.44034 0.25704 0.32531 ++ {0.0} {} 0.0 0.0119 0 {} 0
162 {} 8.23146 0.01881 0.02335 ++ {0.0} {} {} -0.97649 0.07554 0.08892 ++ {0.0} {} {} 138.44034 0.25704 0.32531 ++ {0.0} {} 0.0 0.0119 0 {} 0
163 {} 8.18640 0.03134 0.07162 ++ {0.0} {} {} 4.78263 0.09244 0.16205 ++ {0.0} {} {} 136.16951 0.45445 0.79972 ++ {0.0} {} 0.0 0.0362 0 {} 0
164 {} 8.21622 0.02072 0.02327 ++ {0.0} {} {} 4.79317 0.06064 0.07269 ++ {0.0} {} {} 137.54988 0.32788 0.39950 ++ {0.0} {} 0.0 0.0111 0 {} 0
165 {} 8.23146 0.01881 0.02021 ++ {0.0} {} {} -0.97649 0.07554 0.08149 ++ {0.0} {} {} 138.44034 0.25704 0.27812 ++ {0.0} {} 0.0 0.0119 0 {} 0
166 {} 8.19021 0.01543 0.01802 ++ {0.0} {} {} 4.22853 0.07594 0.08873 ++ {0.0} {} {} 136.16600 0.39486 0.47255 ++ {0.0} {} 0.0 0.0108 0 {} 0
167 {} 8.18390 0.01833 0.01825 ++ {0.0} {} {} 1.66946 0.08362 0.08333 ++ {0.0} {} {} 136.17415 0.51141 0.50841 ++ {0.0} {} 0.0 0.0087 0 {} 0
168 {} 8.18095 0.00653 0.01535 ++ {0.0} {} {} 2.47861 0.07195 0.07449 ++ {0.0} {} {} 136.14743 0.35787 0.37788 ++ {0.0} {} 0.0 0.0092 0 {} 0
169 {} 7.27774 0.01385 0.01730 ++ {0.0} {} {} 7.96574 0.10480 0.12657 ++ {0.0} {} {} 130.52661 0.41046 0.49194 ++ {0.0} {} 0.0 0.0087 0 {} 0
170 {} 7.27775 0.01913 0.02038 ++ {0.0} {} {} -0.65240 0.06766 0.07317 ++ {0.0} {} {} 130.50208 0.35139 0.38696 ++ {0.0} {} 0.0 0.0077 0 {} 0
171 {} 6.93154 0.02168 0.02114 ++ {0.0} {} {} 7.98359 0.11673 0.11487 ++ {0.0} {} {} 130.51755 0.44977 0.43723 ++ {0.0} {} 0.0 0.0085 0 {} 0
172 {} 6.08291 0.02269 0.02492 ++ {0.0} {} {} 9.91467 0.07836 0.08605 ++ {0.0} {} {} 126.88567 0.54785 0.61005 ++ {0.0} {} 0.0 0.0239 0 {} 0
173 {} 7.19924 0.03082 0.12727 ++ {0.0} {} {} 6.87599 0.08351 0.27588 ++ {0.0} {} {} 133.63837 0.50570 0.97912 ++ {0.0} {} 0.0 0.1703 0 {} 0
174 {} 5.69560 0.02755 0.03522 ++ {0.0} {} {} 6.79783 0.10582 0.13445 ++ {0.0} {} {} 121.19037 0.26922 0.38369 ++ {0.0} {} 0.0 0.0236 0 {} 0
175 {} 5.68646 0.04353 0.04531 ++ {0.0} {} {} 6.43376 0.07105 0.07380 ++ {0.0} {} {} 120.82839 0.71000 0.74002 ++ {0.0} {} 0.0 0.0142 0 {} 0
176 {} 6.90215 0.01759 0.03107 ++ {0.0} {} {} 7.19560 0.07483 0.12585 ++ {0.0} {} {} 118.57463 0.52907 0.95223 ++ {0.0} {} 0.0 0.0679 0 {} 0
177 {} 7.20083 0.03827 0.06803 ++ {0.0} {} {} 7.32533 0.06866 0.12540 ++ {0.0} {} {} 133.67831 0.56021 0.88437 ++ {0.0} {} 0.0 0.0258 0 {} 0
178 {22.HD2} 6.94918 0.03238 0.05080 ++ {0.0} {} {22.HB2} 3.16393 0.16329 0.21554 ++ {0.0} {} {22.CD2} 132.38826 0.51540 0.77910 ++ {0.0} {} 0.0 0.0278 0 {} 0
179 {} 7.62198 0.02343 0.04419 ++ {0.0} {} {} 0.96326 0.06844 0.08925 ++ {0.0} {} {} 132.31299 0.52426 0.71550 ++ {0.0} {} 0.0 0.0214 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-aromatic . 'not observed' 6300 Hz . . . 4.777 . . 31057 13
2 . . H 1 H . 'not observed' 7000 Hz . . . 4.777 . . 31057 13
3 . . C 13 N . 'not observed' 4500 Hz . . . 125.000 . . 31057 13
stop_
save_