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 30482
_Spectral_peak_list.ID 1
_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.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-1H TOCSY'
_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 .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
1Hx 1Hy
tocsy600.nv
8012.82080078 8012.82080078
500.131988525 500.131988525
1Hx.L 1Hx.P 1Hx.W 1Hx.B 1Hx.E 1Hx.J 1Hx.U 1Hy.L 1Hy.P 1Hy.W 1Hy.B 1Hy.E 1Hy.J 1Hy.U vol int stat comment flag0
0 {10.HN} 8.35131 0.03281 0.05139 ++ {0.0} {} {10.HA} 3.88603 0.03780 0.05866 ++ {0.0} {} 0.0 12.9856 0 {} 0
1 {7.HN} 8.29029 0.02721 0.04282 ++ {0.0} {} {7.HA} 3.92546 0.03274 0.05315 ++ {0.0} {} 0.0 15.4592 0 {} 0
2 {5.HN} 7.69051 0.03346 0.10540 ++ {0.0} {} {5.HA} 4.16018 0.06479 0.14695 ++ {0.0} {} 0.0 64.7938 0 {} 0
3 {8.HN} 7.69654 0.03346 0.10540 ++ {0.0} {} {8.HA} 4.05528 0.06479 0.14695 ++ {0.0} {} 0.0 64.7938 0 {} 0
4 {2.HN} 8.33263 0.03547 0.07538 ++ {0.0} {} {2.HA} 4.94703 0.05205 0.13253 ++ {0.0} {} 0.0 55.3033 0 {} 0
5 {4.HN} 8.12602 0.02821 0.07392 ++ {0.0} {} {4.HA} 3.94521 0.05203 0.11447 ++ {0.0} {} 0.0 42.7699 0 {} 0
6 {11.HN} 7.94965 0.03167 0.08918 ++ {0.0} {} {11.HA} 3.91628 0.05149 0.12434 ++ {0.0} {} 0.0 29.0105 0 {} 0
7 {9.HN} 7.71966 0.03690 0.09036 ++ {0.0} {} {9.HA} 4.10856 0.04468 0.12593 ++ {0.0} {} 0.0 60.2558 0 {} 0
8 {11.HE3} 2.93608 0.06658 0.09511 ++ {0.0} {} {11.HA} 3.91390 0.06525 0.10552 ++ {0.0} {} 0.0 11.5902 0 {} 0
9 {4.HE2} 3.00349 0.05669 0.08889 ++ {0.0} {} {4.HA} 3.94399 0.06931 0.11647 ++ {0.0} {} 0.0 15.2149 0 {} 0
10 {12.HE3} 2.97286 0.04855 0.07260 ++ {0.0} {} {12.HA} 4.14948 0.04878 0.09662 ++ {0.0} {} 0.0 12.8917 0 {} 0
11 {2.HB2} 3.10010 0.06867 0.10119 ++ {0.0} {} {2.HA} 4.95010 0.05340 0.11169 ++ {0.0} {} 0.0 17.1272 0 {} 0
12 {2.HB3} 2.81327 0.03202 0.04733 ++ {0.0} {} {2.HA} 4.94877 0.05984 0.11187 ++ {0.0} {} 0.0 12.9502 0 {} 0
13 {5.HB1} 1.45847 0.03071 0.07112 ++ {0.0} {} {5.HA} 4.16039 0.04818 0.12058 ++ {0.0} {} 0.0 244.5630 0 {} 0
14 {8.HB1} 1.48966 0.03063 0.06793 ++ {0.0} {} {8.HA} 4.03122 0.04106 0.12661 ++ {0.0} {} 0.0 274.3890 0 {} 0
15 {7.HB1} 1.49388 0.03118 0.06851 ++ {0.0} {} {7.HA} 3.93456 0.03993 0.10326 ++ {0.0} {} 0.0 253.5390 0 {} 0
16 {10.HB1} 1.44937 0.02774 0.09657 ++ {0.0} {} {10.HA} 3.88852 0.04450 0.13510 ++ {0.0} {} 0.0 255.1450 0 {} 0
17 {3.HN} 8.52165 0.02982 0.07040 ++ {0.0} {} {3.HA} 4.01228 0.04436 0.10979 ++ {0.0} {} 0.0 25.9966 0 {} 0
18 {13.HN} 7.63685 0.05550 0.09106 ++ {0.0} {} {13.HA} 4.16070 0.06284 0.11237 ++ {0.0} {} 0.0 5.5819 0 {} 0
19 {14.HN} 7.82080 0.03620 0.09764 ++ {0.0} {} {14.HA} 4.39187 0.04681 0.13697 ++ {0.0} {} 0.0 47.0060 0 {} 0
20 {Lys?} 7.45210 0.05550 0.09106 ++ {0.0} {} {} 3.91551 0.06284 0.11237 ++ {0.0} {} 0.0 5.5819 -1 {} 0
21 {12.HN} 7.54827 0.03690 0.09036 ++ {0.0} {} {12.HA} 4.14874 0.04468 0.12771 ++ {0.0} {} 0.0 60.2558 0 {} 0
22 {} 7.53939 0.03058 0.11617 ++ {0.0} {} {} 4.61636 0.03791 0.12315 ++ {0.0} {} 0.0 53.0357 -1 {} 0
23 {} 8.32626 0.03346 0.14470 ++ {0.0} {} {} 4.01315 0.06479 0.21032 ++ {0.0} {} 0.0 64.7938 -1 {} 0
24 {2.H} 8.33298 0.03545 0.06058 ++ {0.0} {} {2.HB2} 3.10436 0.07215 0.12785 ++ {0.0} {} 0.0 25.4495 0 {} 0
25 {2.H} 8.33307 0.03460 0.05659 ++ {0.0} {} {2.HB3} 2.79990 0.05464 0.11830 ++ {0.0} {} 0.0 18.5087 0 {} 0
26 {10.H} 8.35145 0.03226 0.06309 ++ {0.0} {} {10.HB1} 1.44568 0.05545 0.10470 ++ {0.0} {} 0.0 19.9159 0 {} 0
27 {3.HN} 8.52427 0.02855 0.04433 ++ {0.0} {} {3.HB3} 1.79569 0.05631 0.10624 ++ {0.0} {} 0.0 6.9542 0 {} 0
28 {3.HN} 8.52172 0.02855 0.04433 ++ {0.0} {} {3.HB2} 1.87477 0.05631 0.10624 ++ {0.0} {} 0.0 6.9542 0 {} 0
29 {3.HN} 8.52271 0.02682 0.02687 ++ {0.0} {} {3.HG} 1.54408 0.07241 0.07256 ++ {0.0} {} 0.0 2.9859 0 {} 0
30 {3.HD11} 0.98528 0.04587 0.05662 ++ {0.0} {} {3.HA} 4.01074 0.05610 0.08963 ++ {0.0} {} 0.0 16.7810 0 {} 0
31 {3.HD21} 0.87155 0.02761 0.03878 ++ {0.0} {} {3.HA} 4.01729 0.02548 0.08951 ++ {0.0} {} 0.0 24.2943 0 {} 0
32 {7.H} 8.28951 0.02771 0.06991 ++ {0.0} {} {7.HB1} 1.49381 0.03962 0.10708 ++ {0.0} {} 0.0 27.7219 0 {} 0
33 {8.H} 7.69249 0.02867 0.07268 ++ {0.0} {} {8.HB1} 1.46459 0.04610 0.12876 ++ {0.0} {} 0.0 71.5029 0 {} 0
34 {11.HN} 7.95117 0.02861 0.04302 ++ {0.0} {} {11.HB2} 1.92351 0.07228 0.10326 ++ {0.0} {} 0.0 4.7084 0 {} 0
35 {11.HN} 7.94862 0.02861 0.04302 ++ {0.0} {} {11.HB3} 1.83834 0.07228 0.10326 ++ {0.0} {} 0.0 4.7084 0 {} 0
36 {11.H} 7.95147 0.02656 0.03153 ++ {0.0} {} {11.HG3} 1.66436 0.07985 0.09804 ++ {0.0} {} 0.0 3.3935 0 {} 0
37 {14.H} 7.81797 0.03577 0.08461 ++ {0.0} {} {14.HB2} 1.78903 0.06476 0.13709 ++ {0.0} {} 0.0 31.1663 0 {} 0
38 {14.H} 7.81793 0.03553 0.07456 ++ {0.0} {} {14.HB3} 1.60971 0.07649 0.17823 ++ {0.0} {} 0.0 12.8277 0 {} 0
39 {14.H} 7.81808 0.02602 0.03854 ++ {0.0} {} {14.HD11} 0.88184 0.04724 0.08008 ++ {0.0} {} 0.0 6.6866 0 {} 0
40 {4.H} 8.12480 0.02581 0.04133 ++ {0.0} {} {4.HB2} 1.89923 0.08014 0.12793 ++ {0.0} {} 0.0 8.2510 0 {} 0
41 {4.H} 8.12541 0.02150 0.02504 ++ {0.0} {} {4.HB3} 1.71218 0.01909 0.04963 ++ {0.0} {} 0.0 3.6392 0 {} 0
42 {4.H} 8.12541 0.02150 0.02504 ++ {0.0} {} {4.HG3} 1.62093 0.01909 0.04963 ++ {0.0} {} 0.0 3.6392 0 {} 0
43 {4.H} 8.12265 0.02389 0.02397 ++ {0.0} {} {4.HD3} 1.41215 0.07524 0.07553 ++ {0.0} {} 0.0 2.9942 0 {} 0
44 {9.H} 7.71803 0.02931 0.05742 ++ {0.0} {} {9.HB2} 1.81976 0.11374 0.21335 ++ {0.0} {} 0.0 15.0496 0 {} 0
45 {9.H} 7.71803 0.02931 0.05742 ++ {0.0} {} {9.HB3} 1.76842 0.11374 0.21335 ++ {0.0} {} 0.0 15.0496 0 {} 0
46 {9.H} 7.72400 0.02563 0.01820 ++ {0.0} {} {9.HG} 1.65704 0.07342 0.04681 ++ {0.0} {} 0.0 1.7530 0 {} 0
47 {9.H} 7.72113 0.02563 0.01820 ++ {0.0} {} {9.HD11} 0.90765 0.07342 0.04681 ++ {0.0} {} 0.0 1.7530 0 {} 0
48 {9.HD21} 0.87766 0.02500 0.03572 ++ {0.0} {} {9.HA} 4.09299 0.02405 0.04624 ++ {0.0} {} 0.0 24.6337 0 {} 0
49 {9.HD11} 0.91542 0.03198 0.03770 ++ {0.0} {} {9.HA} 4.10526 0.05344 0.06946 ++ {0.0} {} 0.0 39.3093 0 {} 0
50 {12.H} 7.54761 0.03116 0.06536 ++ {0.0} {} {12.HB2} 2.01431 0.05327 0.15874 ++ {0.0} {} 0.0 26.0249 0 {} 0
51 {12.H} 7.54700 0.03313 0.04733 ++ {0.0} {} {12.HB3} 1.69076 0.07209 0.12317 ++ {0.0} {} 0.0 13.4629 0 {} 0
52 {12.H} 7.54738 0.03516 0.05593 ++ {0.0} {} {12.HG3} 1.64233 0.07675 0.13355 ++ {0.0} {} 0.0 6.4712 0 {} 0
53 {12.H} 7.54795 0.03313 0.04733 ++ {0.0} {} {12.HD3} 1.45618 0.07209 0.11699 ++ {0.0} {} 0.0 13.4629 0 {} 0
54 {K11.HZ1} 7.43116 0.05112 0.07862 ++ {0.0} {} {K11.HB2} 1.90344 0.07210 0.10300 ++ {0.0} {} 0.0 14.6360 0 {} 0
55 {K11.HZ1} 7.42698 0.05112 0.07862 ++ {0.0} {} {K11.HB3} 1.84860 0.07210 0.10300 ++ {0.0} {} 0.0 14.6360 0 {} 0
56 {K11.HZ1} 7.42811 0.06236 0.12709 ++ {0.0} {} {K11.HG3} 1.69720 0.08804 0.21043 ++ {0.0} {} 0.0 33.4516 0 {} 0
57 {} 7.42602 0.06236 0.12709 ++ {0.0} {} {} 1.44296 0.08804 0.21043 ++ {0.0} {} 0.0 33.4516 0 {} 0
58 {K12.HZ1} 7.47321 0.04988 0.07974 ++ {0.0} {} {K12.HB2} 2.01196 0.06569 0.12986 ++ {0.0} {} 0.0 20.3825 0 {} 0
59 {K4.HZ1} 7.42036 0.05162 0.17275 ++ {0.0} {} {K4.HE2} 3.00367 0.06340 0.13114 ++ {0.0} {} 0.0 159.8454 0 {} 0
60 {K11.HZ1} 7.44408 0.06235 0.19405 ++ {0.0} {} {K11.HE3} 2.93246 0.07378 0.16694 ++ {0.0} {} 0.0 178.4588 0 {} 0
61 {K12.HZ1} 7.46524 0.06235 0.19405 ++ {0.0} {} {K12.HE2} 2.97452 0.07378 0.16694 ++ {0.0} {} 0.0 178.4588 0 {} 0
62 {13.HN} 7.63506 0.03585 0.05176 ++ {0.0} {} {13.HB} 1.90352 0.05224 0.09283 ++ {0.0} {} 0.0 13.9090 0 {} 0
63 {13.HN} 7.63604 0.03328 0.05987 ++ {0.0} {} {13.HG12} 1.54986 0.03984 0.08432 ++ {0.0} {} 0.0 30.7651 0 {} 0
64 {13.HN} 7.63357 0.03328 0.05987 ++ {0.0} {} {13.HG13} 1.33398 0.03984 0.08432 ++ {0.0} {} 0.0 30.7651 0 {} 0
65 {13.HN} 7.64097 0.03328 0.06568 ++ {0.0} {} {13.HG21} 0.95300 0.03984 0.09703 ++ {0.0} {} 0.0 30.7651 0 {} 0
66 {13.HN} 7.64097 0.03328 0.06568 ++ {0.0} {} {13.HD11} 0.83236 0.03984 0.09703 ++ {0.0} {} 0.0 30.7651 0 {} 0
67 {1.HN} 7.97236 0.06202 0.07929 ++ {0.0} {} {1.HA} 4.76305 0.06853 0.09234 ++ {0.0} {} 0.0 9.8858 0 {} 0
68 {K12.HZ1} 7.46450 0.02543 0.03633 ++ {0.0} {} {K12.HA} 4.15916 0.04043 0.02862 ++ {0.0} {} 0.0 3.6020 0 {} 0
69 {K11.HZ1} 7.44226 0.05550 0.06238 ++ {0.0} {} {K11.HA} 3.91789 0.06284 0.07746 ++ {0.0} {} 0.0 5.5819 0 {} 0
70 {K4.HZ1} 7.42065 0.02543 0.03633 ++ {0.0} {} {K4.HA} 3.94006 0.04043 0.02862 ++ {0.0} {} 0.0 3.6020 0 {} 0
71 {14.HA} 4.39533 0.00977 0.01395 ++ {0.0} {} {14.HN} 7.83018 0.04705 0.01897 ++ {0.0} {} 0.0 2.3317 0 {} 0
72 {11.HA} 3.93371 0.05570 0.06461 ++ {0.0} {} {11.HZ1} 7.42580 0.06637 0.08368 ++ {0.0} {} 0.0 4.7536 0 {} 0
73 {12.HA} 4.14316 0.02871 0.04358 ++ {0.0} {} {12.HN} 7.55851 0.04457 0.12041 ++ {0.0} {} 0.0 8.1659 0 {} 0
74 {5.HA} 4.16666 0.04521 0.05530 ++ {0.0} {} {5.HN} 7.69398 0.06132 0.09388 ++ {0.0} {} 0.0 7.1019 0 {} 0
75 {9.HA} 4.09932 0.04949 0.07448 ++ {0.0} {} {9.HN} 7.73416 0.06513 0.10962 ++ {0.0} {} 0.0 9.5475 0 {} 0
76 {8.HA} 4.02899 0.02489 0.03248 ++ {0.0} {} {8.HN} 7.70588 0.04462 0.06135 ++ {0.0} {} 0.0 5.9570 0 {} 0
77 {11.HA} 3.91469 0.03191 0.05094 ++ {0.0} {} {11.HN} 7.96507 0.03952 0.06259 ++ {0.0} {} 0.0 8.9464 0 {} 0
78 {4.HA} 3.94485 0.02949 0.05203 ++ {0.0} {} {4.HN} 8.14002 0.05645 0.10026 ++ {0.0} {} 0.0 11.2267 0 {} 0
79 {11.HA} 3.91469 0.03191 0.05094 ++ {0.0} {} {11.HN} 7.96507 0.03952 0.06259 ++ {0.0} {} 0.0 8.9464 0 {} 0
80 {3.HA} 4.02002 0.03506 0.03954 ++ {0.0} {} {3.HN} 8.54102 0.04173 0.05070 ++ {0.0} {} 0.0 4.7426 0 {} 0
81 {7.HA} 3.93588 0.02952 0.03964 ++ {0.0} {} {7.HN} 8.30001 0.04336 0.06454 ++ {0.0} {} 0.0 6.8534 0 {} 0
82 {10.HA} 3.89312 0.02820 0.03664 ++ {0.0} {} {10.HN} 8.36522 0.04842 0.08335 ++ {0.0} {} 0.0 6.7309 0 {} 0
83 {2.HB1} 3.10313 0.06497 0.09903 ++ {0.0} {} {2.HN} 8.35287 0.04822 0.11416 ++ {0.0} {} 0.0 14.7734 0 {} 0
84 {} 3.12893 0.06497 0.09903 ++ {0.0} {} {} 8.35472 0.04822 0.11416 ++ {0.0} {} 0.0 14.7734 -1 {} 0
85 {2.HB2} 2.78187 0.02464 0.03520 ++ {0.0} {} {2.HN} 8.35248 0.04147 0.06797 ++ {0.0} {} 0.0 8.1026 0 {} 0
86 {} 2.81253 0.03559 0.05085 ++ {0.0} {} {} 8.35243 0.04786 0.10977 ++ {0.0} {} 0.0 12.4463 -1 {} 0
87 {3.HB1} 1.87877 0.04218 0.04714 ++ {0.0} {} {3.HN} 8.54017 0.03766 0.04125 ++ {0.0} {} 0.0 4.1158 0 {} 0
88 {3.HB2} 1.78389 0.01548 0.02211 ++ {0.0} {} {3.HN} 8.53759 0.04213 0.02459 ++ {0.0} {} 0.0 2.6293 0 {} 0
89 {4.HB1} 1.90564 0.04107 0.05867 ++ {0.0} {} {4.HN} 8.13997 0.06088 0.07092 ++ {0.0} {} 0.0 4.3163 0 {} 0
90 {4.HB1} 1.86217 0.05743 0.06243 ++ {0.0} {} {4.HN} 8.13804 0.04711 0.05333 ++ {0.0} {} 0.0 4.2896 0 {} 0
91 {4.HB2} 1.71276 0.04597 0.04331 ++ {0.0} {} {4.HN} 8.14070 0.06222 0.05579 ++ {0.0} {} 0.0 3.3747 0 {} 0
92 {7.HB1} 1.49582 0.02458 0.04200 ++ {0.0} {} {7.HN} 8.30343 0.03860 0.09937 ++ {0.0} {} 0.0 35.5769 0 {} 0
93 {10.HB1} 1.45081 0.02911 0.04607 ++ {0.0} {} {10.HN} 8.36700 0.03798 0.08832 ++ {0.0} {} 0.0 25.0569 0 {} 0
94 {} 1.19966 0.01458 0.02083 ++ {0.0} {} {} 8.35523 0.03232 0.02327 ++ {0.0} {} 0.0 2.9093 0 {} 0
95 {14.HD11} 0.88114 0.02031 0.02767 ++ {0.0} {} {14.HN} 7.83053 0.04695 0.06121 ++ {0.0} {} 0.0 5.3477 0 {} 0
96 {13.HG21} 0.93068 0.02373 0.05006 ++ {0.0} {} {13.HN} 7.64704 0.04209 0.11064 ++ {0.0} {} 0.0 33.4732 0 {} 0
97 {13.HD11} 0.82036 0.00320 0.00457 ++ {0.0} {} {13.HN} 7.65619 0.04417 0.00651 ++ {0.0} {} 0.0 2.0098 0 {} 0
98 {12.HD2} 1.42599 0.07579 0.13624 ++ {0.0} {} {12.HZ1} 7.44027 0.05949 0.12471 ++ {0.0} {} 0.0 29.2132 0 {} 0
99 {12.HD1} 1.45414 0.07579 0.13624 ++ {0.0} {} {12.HZ1} 7.46615 0.05949 0.12471 ++ {0.0} {} 0.0 29.2132 0 {} 0
100 {9.HG} 1.67685 0.02397 0.05118 ++ {0.0} {} {9.HN} 7.72386 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0
101 {8.HB1} 1.48450 0.02397 0.05118 ++ {0.0} {} {8.HN} 7.70352 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0
102 {} 1.45598 0.02410 0.02577 ++ {0.0} {} {} 7.78756 0.04746 0.05232 ++ {0.0} {} 0.0 4.1485 0 {} 0
103 {9.HB2} 1.74505 0.02772 0.06293 ++ {0.0} {} {9.HN} 7.73459 0.04860 0.09304 ++ {0.0} {} 0.0 9.9662 0 {} 0
104 {14.HB2} 1.60900 0.02772 0.06293 ++ {0.0} {} {14.HN} 7.83073 0.04860 0.09304 ++ {0.0} {} 0.0 9.9662 0 {} 0
105 {14.HB1} 1.79286 0.04034 0.08469 ++ {0.0} {} {14.HN} 7.83137 0.05059 0.15646 ++ {0.0} {} 0.0 22.7501 0 {} 0
106 {11.HB1} 1.91771 0.02159 0.03084 ++ {0.0} {} {11.HN} 7.96152 0.05038 0.04431 ++ {0.0} {} 0.0 3.3232 0 {} 0
107 {11.HB2} 1.80670 0.01446 0.02066 ++ {0.0} {} {11.HN} 7.95349 0.02584 0.03692 ++ {0.0} {} 0.0 2.3841 0 {} 0
108 {11.HG1} 1.67236 0.02997 0.04282 ++ {0.0} {} {11.HN} 7.95927 0.05962 0.03260 ++ {0.0} {} 0.0 2.5623 0 {} 0
109 {13.HB} 1.90303 0.04689 0.07332 ++ {0.0} {} {13.HN} 7.64908 0.04339 0.09569 ++ {0.0} {} 0.0 13.1880 0 {} 0
110 {9.HB1} 1.85306 0.07940 0.11343 ++ {0.0} {} {9.HN} 7.73041 0.05450 0.09785 ++ {0.0} {} 0.0 10.0523 0 {} 0
111 {6.HB1} 1.80977 0.03012 0.04303 ++ {0.0} {} {6.HN} 7.72943 0.05829 0.06678 ++ {0.0} {} 0.0 4.1399 0 {} 0
112 {12.HB1} 2.01682 0.04238 0.07592 ++ {0.0} {} {12.HN} 7.54984 0.06571 0.09388 ++ {0.0} {} 0.0 18.7082 0 {} 0
113 {12.HB1} 2.01440 0.05095 0.09608 ++ {0.0} {} {12.HZ1} 7.48954 0.06571 0.09388 ++ {0.0} {} 0.0 20.3802 0 {} 0
114 {11.HB1} 1.91423 0.06297 0.08996 ++ {0.0} {} {11.HZ1} 7.44901 0.07875 0.12285 ++ {0.0} {} 0.0 16.7650 0 {} 0
115 {11.HB2} 1.83918 0.07393 0.10561 ++ {0.0} {} {11.HZ1} 7.44702 0.06014 0.15005 ++ {0.0} {} 0.0 18.8307 0 {} 0
116 {13.HG11} 1.56060 0.02881 0.04116 ++ {0.0} {} {13.HN} 7.64571 0.05259 0.03793 ++ {0.0} {} 0.0 2.9116 0 {} 0
117 {13.HA} 4.14789 0.04521 0.05530 ++ {0.0} {} {13.HN} 7.65331 0.06132 0.09388 ++ {0.0} {} 0.0 7.1019 0 {} 0
118 {11.HA} 3.92433 0.05570 0.06461 ++ {0.0} {} {11.HZ1} 7.44983 0.06637 0.08368 ++ {0.0} {} 0.0 4.7536 0 {} 0
119 {6.HG} 1.65965 0.03012 0.04303 ++ {0.0} {} {6.HN} 7.73128 0.05829 0.06678 ++ {0.0} {} 0.0 4.1399 0 {} 0
120 {5.HB1} 1.45635 0.02397 0.05118 ++ {0.0} {} {5.HN} 7.70352 0.05160 0.11986 ++ {0.0} {} 0.0 53.2109 0 {} 0
121 {12.HB1} 2.01477 0.05052 0.12372 ++ {0.0} {} {12.HA} 4.14805 0.03638 0.10132 ++ {0.0} {} 0.0 34.9836 0 {} 0
122 {13.HB} 1.90382 0.05090 0.11604 ++ {0.0} {} {13.HA} 4.15777 0.04003 0.09734 ++ {0.0} {} 0.0 21.9765 0 {} 0
123 {11.HB1} 1.92295 0.07393 0.10561 ++ {0.0} {} {11.HA} 3.93702 0.09962 0.17402 ++ {0.0} {} 0.0 31.7302 0 {} 0
124 {3.HB1} 1.87655 0.05556 0.11343 ++ {0.0} {} {3.HA} 4.00812 0.06571 0.09388 ++ {0.0} {} 0.0 17.6179 0 {} 0
125 {4.HB1} 1.84915 0.05750 0.08214 ++ {0.0} {} {4.HA} 3.93666 0.09943 0.17477 ++ {0.0} {} 0.0 25.7192 0 {} 0
126 {6.HB1} 1.81901 0.07393 0.10561 ++ {0.0} {} {6.HA} 4.09664 0.04385 0.10794 ++ {0.0} {} 0.0 29.4127 0 {} 0
127 {3.HB2} 1.78630 0.04976 0.09779 ++ {0.0} {} {3.HA} 4.01761 0.06571 0.09388 ++ {0.0} {} 0.0 13.1443 0 {} 0
128 {9.HB2} 1.75220 0.06297 0.08996 ++ {0.0} {} {9.HA} 4.11294 0.08988 0.13846 ++ {0.0} {} 0.0 26.3710 0 {} 0
129 {12.HB2} 1.69871 0.07393 0.10561 ++ {0.0} {} {12.HA} 4.14596 0.04639 0.15039 ++ {0.0} {} 0.0 27.9111 0 {} 0
130 {11.HG1} 1.67887 0.08022 0.15321 ++ {0.0} {} {11.HA} 3.91923 0.04977 0.11838 ++ {0.0} {} 0.0 43.3204 0 {} 0
131 {4.HB2} 1.70601 0.06008 0.11419 ++ {0.0} {} {4.HA} 3.93710 0.04703 0.12041 ++ {0.0} {} 0.0 37.7384 0 {} 0
132 {3.HG} 1.54936 0.02464 0.03520 ++ {0.0} {} {3.HA} 3.99088 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0
133 {13.HG11} 1.58323 0.03012 0.04303 ++ {0.0} {} {13.HA} 4.15704 0.04068 0.07248 ++ {0.0} {} 0.0 8.6751 0 {} 0
134 {13.HG11} 1.51145 0.02747 0.03212 ++ {0.0} {} {13.HA} 4.16593 0.07907 0.08825 ++ {0.0} {} 0.0 4.7411 0 {} 0
135 {14.HB1} 1.79161 0.04734 0.10100 ++ {0.0} {} {14.HA} 4.39400 0.04072 0.10832 ++ {0.0} {} 0.0 32.5323 0 {} 0
136 {14.HB2} 1.62711 0.03026 0.07687 ++ {0.0} {} {14.HA} 4.40092 0.03646 0.06790 ++ {0.0} {} 0.0 14.8570 0 {} 0
137 {14.HB2} 1.60887 0.03026 0.07687 ++ {0.0} {} {14.HA} 4.39470 0.03646 0.06790 ++ {0.0} {} 0.0 14.8570 0 {} 0
138 {} 1.67853 0.02480 0.03305 ++ {0.0} {} {} 4.54845 0.03944 0.06252 ++ {0.0} {} 0.0 8.9781 0 {} 0
139 {} 1.43774 0.01890 0.01956 ++ {0.0} {} {} 4.57546 0.04218 0.04422 ++ {0.0} {} 0.0 3.9134 0 {} 0
140 {} 1.36584 0.01958 0.01923 ++ {0.0} {} {} 4.31971 0.04483 0.04358 ++ {0.0} {} 0.0 3.6224 0 {} 0
141 {13.HG12} 1.33104 0.03588 0.03294 ++ {0.0} {} {13.HA} 4.16037 0.04424 0.04041 ++ {0.0} {} 0.0 3.4266 0 {} 0
142 {} 1.20645 0.01990 0.02418 ++ {0.0} {} {} 3.85910 0.04171 0.05883 ++ {0.0} {} 0.0 6.3167 0 {} 0
143 {} 1.17405 0.02755 0.03475 ++ {0.0} {} {} 3.94330 0.03808 0.05458 ++ {0.0} {} 0.0 6.5711 0 {} 0
144 {} 1.15355 0.02157 0.03736 ++ {0.0} {} {} 3.62118 0.03586 0.06131 ++ {0.0} {} 0.0 12.8208 0 {} 0
145 {} 1.12672 0.01888 0.03105 ++ {0.0} {} {} 3.61719 0.03736 0.06977 ++ {0.0} {} 0.0 13.1886 0 {} 0
146 {} 1.14920 0.01374 0.02155 ++ {0.0} {} {} 4.27908 0.03715 0.05414 ++ {0.0} {} 0.0 6.8611 0 {} 0
147 {} 1.17637 0.01340 0.02164 ++ {0.0} {} {} 4.30375 0.02402 0.04458 ++ {0.0} {} 0.0 25.9077 0 {} 0
148 {} 1.26116 0.00845 0.01063 ++ {0.0} {} {} 4.38845 0.03519 0.04934 ++ {0.0} {} 0.0 6.2276 0 {} 0
149 {} 1.23904 0.00465 0.00664 ++ {0.0} {} {} 4.28328 0.02938 0.01620 ++ {0.0} {} 0.0 2.5708 0 {} 0
150 {} 1.19639 0.01409 0.01608 ++ {0.0} {} {} 4.19854 0.06571 0.09388 ++ {0.0} {} 0.0 5.1172 0 {} 0
151 {} 1.20572 0.02134 0.02340 ++ {0.0} {} {} 4.22836 0.07855 0.08471 ++ {0.0} {} 0.0 4.8042 0 {} 0
152 {14.HD11} 0.89162 0.03222 0.05629 ++ {0.0} {} {14.HA} 4.39525 0.04858 0.11968 ++ {0.0} {} 0.0 39.3093 0 {} 0
153 {13.HD11} 0.83157 0.03573 0.05399 ++ {0.0} {} {13.HA} 4.15952 0.04485 0.09603 ++ {0.0} {} 0.0 11.4238 0 {} 0
154 {13.HG21} 0.93653 0.03724 0.07987 ++ {0.0} {} {13.HA} 4.15612 0.04253 0.12137 ++ {0.0} {} 0.0 89.1889 0 {} 0
155 {} 0.82905 0.01864 0.02011 ++ {0.0} {} {} 3.95678 0.02544 0.02985 ++ {0.0} {} 0.0 4.5045 0 {} 0
156 {3.HG} 1.57838 0.02464 0.03520 ++ {0.0} {} {3.HA} 4.01991 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0
157 {} 1.19816 0.01990 0.02418 ++ {0.0} {} {} 3.88605 0.04171 0.05883 ++ {0.0} {} 0.0 6.3167 0 {} 0
158 {4.HG2} 1.58999 0.02464 0.03520 ++ {0.0} {} {4.HA} 3.94941 0.06126 0.16874 ++ {0.0} {} 0.0 16.9142 0 {} 0
159 {12.HD2} 1.45966 0.05988 0.13525 ++ {0.0} {} {12.HE2} 2.97196 0.07397 0.16554 ++ {0.0} {} 0.0 63.0129 0 {} 0
160 {11.HB2} 1.82912 0.05171 0.14472 ++ {0.0} {} {11.HE2} 2.93999 0.06537 0.12930 ++ {0.0} {} 0.0 42.0131 0 {} 0
161 {4.HB1} 1.90172 0.06470 0.09779 ++ {0.0} {} {4.HE1} 3.00504 0.06571 0.12811 ++ {0.0} {} 0.0 17.4339 0 {} 0
162 {11.HB1} 1.91605 0.08369 0.15255 ++ {0.0} {} {11.HE1} 2.94962 0.06195 0.11727 ++ {0.0} {} 0.0 24.4200 0 {} 0
163 {4.HB1} 1.85221 0.08369 0.15255 ++ {0.0} {} {4.HE1} 3.00353 0.06195 0.11727 ++ {0.0} {} 0.0 24.4200 0 {} 0
164 {} 0.95535 0.03506 0.10749 ++ {0.0} {} {} 3.96304 0.03587 0.15646 ++ {0.0} {} 0.0 58.8451 0 {} 0
165 {} 0.91007 0.01369 0.01956 ++ {0.0} {} {} 3.96110 0.03145 0.05024 ++ {0.0} {} 0.0 9.2471 0 {} 0
166 {12.HD2} 1.46298 0.05234 0.10379 ++ {0.0} {} {12.HB1} 2.01286 0.08903 0.14015 ++ {0.0} {} 0.0 26.5166 0 {} 0
167 {12.HD2} 1.45943 0.07201 0.14611 ++ {0.0} {} {12.HB2} 1.68249 0.06770 0.16869 ++ {0.0} {} 0.0 89.0533 0 {} 0
168 {13.HG12} 1.34085 0.06845 0.09779 ++ {0.0} {} {13.HB} 1.90815 0.05603 0.10534 ++ {0.0} {} 0.0 12.6834 0 {} 0
169 {} 1.18250 0.04296 0.08532 ++ {0.0} {} {} 1.94376 0.03742 0.09425 ++ {0.0} {} 0.0 18.0410 0 {} 0
170 {13.HG12} 1.28480 0.02868 0.04303 ++ {0.0} {} {13.HG11} 1.56896 0.06684 0.10890 ++ {0.0} {} 0.0 12.3224 0 {} 0
171 {3.HD11} 0.99153 0.03851 0.05085 ++ {0.0} {} {3.HG} 1.54919 0.04604 0.10133 ++ {0.0} {} 0.0 37.6273 0 {} 0
172 {13.HD11} 0.83875 0.02813 0.04563 ++ {0.0} {} {13.HG12} 1.34157 0.04786 0.10816 ++ {0.0} {} 0.0 73.5398 0 {} 0
173 {3.HD21} 0.84114 0.05247 0.06650 ++ {0.0} {} {3.HG} 1.56053 0.05039 0.12228 ++ {0.0} {} 0.0 94.9259 0 {} 0
174 {13.HG21} 0.90744 0.04913 0.06650 ++ {0.0} {} {13.HG11} 1.56947 0.07646 0.12482 ++ {0.0} {} 0.0 167.6937 0 {} 0
175 {3.HD11} 0.96445 0.03351 0.05867 ++ {0.0} {} {3.HB2} 1.75097 0.05880 0.15646 ++ {0.0} {} 0.0 160.2089 0 {} 0
176 {3.HD11} 0.98718 0.03050 0.05622 ++ {0.0} {} {3.HB2} 1.78607 0.09074 0.19460 ++ {0.0} {} 0.0 101.2882 0 {} 0
177 {9.HD11} 0.96445 0.03351 0.05867 ++ {0.0} {} {9.HB2} 1.75097 0.05880 0.15646 ++ {0.0} {} 0.0 160.2089 0 {} 0
178 {13.HG21} 0.94355 0.03855 0.12779 ++ {0.0} {} {13.HB} 1.92018 0.09965 0.17782 ++ {0.0} {} 0.0 207.1691 0 {} 0
179 {3.HD21} 0.88747 0.04182 0.09771 ++ {0.0} {} {3.HB2} 1.79252 0.07051 0.21904 ++ {0.0} {} 0.0 375.8738 0 {} 0
180 {13.HD11} 0.84217 0.04226 0.06074 ++ {0.0} {} {13.HB} 1.90496 0.03909 0.06697 ++ {0.0} {} 0.0 40.0379 0 {} 0
181 {13.HG21} 0.91370 0.03855 0.12779 ++ {0.0} {} {13.HB} 1.93262 0.09965 0.17782 ++ {0.0} {} 0.0 207.1691 0 {} 0
182 {12.HB2} 1.69899 0.05948 0.11969 ++ {0.0} {} {12.HE2} 2.98228 0.09873 0.19664 ++ {0.0} {} 0.0 199.9443 0 {} 0
183 {12.HG2} 1.63183 0.05948 0.11577 ++ {0.0} {} {12.HE2} 2.97191 0.09873 0.17978 ++ {0.0} {} 0.0 199.9443 0 {} 0
184 {12.HB1} 2.01483 0.05793 0.09171 ++ {0.0} {} {12.HE2} 2.97731 0.06232 0.10873 ++ {0.0} {} 0.0 42.0131 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 . . 8012.820 Hz . . . 4.696 . . 30482 1
2 . . H 1 H . . 8002.124 Hz . . . 4.696 . . 30482 1
stop_
save_