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 30516
_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.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
tocsy601.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 {19.H} 7.71172 0.04767 0.13214 ++ {0.0} {} {19.HA} 4.20690 0.04626 0.11578 ++ {0.0} {} 0.0 28.3241 0 {} 0
1 {18.H} 7.83847 0.03232 0.05894 ++ {0.0} {} {18.HA} 4.51005 0.06002 0.11552 ++ {0.0} {} 0.0 25.8139 0 {} 0
2 {2.H} 8.53767 0.02936 0.06523 ++ {0.0} {} {2.HA} 4.47511 0.04366 0.11589 ++ {0.0} {} 0.0 56.6619 0 {} 0
3 {3.H} 8.29119 0.02802 0.05271 ++ {0.0} {} {3.HA} 4.31804 0.06305 0.12091 ++ {0.0} {} 0.0 22.3633 0 {} 0
4 {4.H} 8.16460 0.03495 0.06071 ++ {0.0} {} {4.HA} 4.22263 0.05556 0.11752 ++ {0.0} {} 0.0 7.7497 0 {} 0
5 {17.H} 7.39393 0.03400 0.07373 ++ {0.0} {} {17.HA} 4.22320 0.06429 0.12196 ++ {0.0} {} 0.0 13.8473 0 {} 0
6 {16.H} 8.17205 0.03495 0.06071 ++ {0.0} {} {16.HA} 4.03433 0.05556 0.11752 ++ {0.0} {} 0.0 7.7497 0 {} 0
7 {16.HA} 4.03301 0.03254 0.06465 ++ {0.0} {} {16.HB1} 1.47572 0.03618 0.06751 ++ {0.0} {} 0.0 36.1061 0 {} 0
8 {3.H} 8.29410 0.02684 0.05498 ++ {0.0} {} {3.HB1} 1.42355 0.03653 0.07681 ++ {0.0} {} 0.0 35.8233 0 {} 0
9 {16.H} 8.16335 0.02947 0.03496 ++ {0.0} {} {16.HB1} 1.48055 0.02456 0.03006 ++ {0.0} {} 0.0 4.9958 0 {} 0
10 {5.H} 8.17411 0.03025 0.05029 ++ {0.0} {} {5.HA} 4.60595 0.05520 0.11288 ++ {0.0} {} 0.0 14.9814 0 {} 0
11 {5.H} 8.17409 0.03486 0.05249 ++ {0.0} {} {5.HB2} 2.82645 0.05192 0.08680 ++ {0.0} {} 0.0 7.5006 0 {} 0
12 {15.H} 8.10490 0.03857 0.05740 ++ {0.0} {} {15.HA} 3.76276 0.06821 0.11407 ++ {0.0} {} 0.0 5.7379 0 {} 0
13 {5.HD21} 7.51419 0.02951 0.03940 ++ {0.0} {} {5.HD22} 6.77447 0.06335 0.09630 ++ {0.0} {} 0.0 4.7466 0 {} 0
14 {18.H} 7.85492 0.03493 0.05732 ++ {0.0} {} {18.HB2} 3.25068 0.07228 0.10326 ++ {0.0} {} 0.0 9.4055 0 {} 0
15 {18.H} 7.85368 0.03104 0.05376 ++ {0.0} {} {18.HB3} 3.17210 0.02086 0.10203 ++ {0.0} {} 0.0 9.6994 0 {} 0
16 {16.HB1} 1.47829 0.03014 0.06445 ++ {0.0} {} {16.HA} 4.03966 0.04650 0.12783 ++ {0.0} {} 0.0 135.9740 0 {} 0
17 {17.HB1} 1.39461 0.03054 0.07487 ++ {0.0} {} {17.HA} 4.21969 0.05883 0.13509 ++ {0.0} {} 0.0 137.3370 0 {} 0
18 {3.HB1} 1.41836 0.02976 0.09492 ++ {0.0} {} {3.HA} 4.30764 0.06102 0.17211 ++ {0.0} {} 0.0 134.5340 0 {} 0
19 {4.HD2} 3.22110 0.04720 0.04874 ++ {0.0} {} {4.HA} 3.99153 0.05847 0.06230 ++ {0.0} {} 0.0 2.6548 0 {} 0
20 {4.HD3} 3.13850 0.02852 0.03037 ++ {0.0} {} {4.HA} 3.99143 0.06024 0.06445 ++ {0.0} {} 0.0 2.6676 0 {} 0
21 {14.H} 7.67181 0.04518 0.06454 ++ {0.0} {} {14.HA} 4.18931 0.05780 0.11659 ++ {0.0} {} 0.0 12.7577 0 {} 0
22 {13.H} 8.45555 0.03288 0.04913 ++ {0.0} {} {13.HA} 3.98987 0.04077 0.05587 ++ {0.0} {} 0.0 3.1520 0 {} 0
23 {11.H} 8.03210 0.03466 0.04289 ++ {0.0} {} {11.HA} 3.61142 0.05390 0.07362 ++ {0.0} {} 0.0 2.9417 0 {} 0
24 {7.H} 7.99335 0.03857 0.05987 ++ {0.0} {} {7.HA} 3.86669 0.06821 0.12013 ++ {0.0} {} 0.0 5.7379 0 {} 0
25 {12.H} 7.96887 0.03649 0.04572 ++ {0.0} {} {12.HA} 4.00016 0.04839 0.06784 ++ {0.0} {} 0.0 3.3186 0 {} 0
26 {8.H} 8.19339 0.02822 0.06377 ++ {0.0} {} {8.HA} 3.99691 0.05781 0.12524 ++ {0.0} {} 0.0 14.1404 0 {} 0
27 {6.H} 8.13125 0.04565 0.08006 ++ {0.0} {} {6.HA} 4.28901 0.05375 0.12023 ++ {0.0} {} 0.0 8.7522 0 {} 0
28 {10.H} 7.56735 0.03478 0.05924 ++ {0.0} {} {10.HA} 4.03557 0.06278 0.10820 ++ {0.0} {} 0.0 4.8875 0 {} 0
29 {1.H} 8.21517 0.04833 0.06825 ++ {0.0} {} {1.HA} 4.72153 0.03845 0.06075 ++ {0.0} {} 0.0 4.7276 0 {} 0
30 {5.HD22} 6.74798 0.02202 0.03318 ++ {0.0} {} {5.HD21} 7.54070 0.03930 0.05786 ++ {0.0} {} 0.0 4.7013 0 {} 0
31 {1.H} 8.21371 0.05057 0.05588 ++ {0.0} {} {1.HD2} 3.43124 0.03746 0.04212 ++ {0.0} {} 0.0 3.5416 0 {} 0
32 {1.H} 8.20903 0.05256 0.04978 ++ {0.0} {} {1.HB2} 2.06907 0.09389 0.08720 ++ {0.0} {} 0.0 2.8995 0 {} 0
33 {2.H} 8.53628 0.03151 0.05372 ++ {0.0} {} {2.HG2} 2.57462 0.04173 0.09945 ++ {0.0} {} 0.0 19.3401 0 {} 0
34 {2.H} 8.53661 0.03047 0.04569 ++ {0.0} {} {2.HB3} 2.03098 0.13929 0.19978 ++ {0.0} {} 0.0 9.3932 0 {} 0
35 {2.H} 8.53632 0.03151 0.05372 ++ {0.0} {} {2.HB2} 2.10564 0.04173 0.09945 ++ {0.0} {} 0.0 19.3401 0 {} 0
36 {4.H} 8.16004 0.02778 0.02641 ++ {0.0} {} {4.HB2} 1.88757 0.08647 0.07713 ++ {0.0} {} 0.0 2.7850 0 {} 0
37 {8.H} 8.19200 0.03329 0.03268 ++ {0.0} {} {8.HG} 1.38839 0.01571 0.01526 ++ {0.0} {} 0.0 -3.0141 0 {} 0
38 {8.H} 8.17359 0.02918 0.03354 ++ {0.0} {} {8.HD11} 0.91616 0.06168 0.07302 ++ {0.0} {} 0.0 -2.4295 0 {} 0
39 {6.H} 8.13391 0.03512 0.06132 ++ {0.0} {} {6.HB2} 1.96366 0.05275 0.08510 ++ {0.0} {} 0.0 3.2172 0 {} 0
40 {7.H} 7.99488 0.02685 0.03938 ++ {0.0} {} {7.HD11} 0.91115 0.05462 0.08469 ++ {0.0} {} 0.0 3.2040 0 {} 0
41 {10.H} 7.54869 0.02873 0.01666 ++ {0.0} {} {10.HB2} 2.03328 0.05622 0.03225 ++ {0.0} {} 0.0 1.7395 0 {} 0
42 {10.H} 7.55930 0.02699 0.02472 ++ {0.0} {} {10.HG2} 1.48924 0.05870 0.05010 ++ {0.0} {} 0.0 2.1639 0 {} 0
43 {10.H} 7.56280 0.04211 0.07324 ++ {0.0} {} {10.HD2} 1.73469 0.05256 0.10337 ++ {0.0} {} 0.0 6.6745 0 {} 0
44 {11.H} 8.03805 0.02559 0.01752 ++ {0.0} {} {11.HD11} 0.89022 0.03743 0.02468 ++ {0.0} {} 0.0 1.8508 0 {} 0
45 {14.H} 7.67991 0.02699 0.02819 ++ {0.0} {} {14.HB2} 2.01887 0.05870 0.06356 ++ {0.0} {} 0.0 2.1639 0 {} 0
46 {14.H} 7.69207 0.03121 0.02504 ++ {0.0} {} {14.HD2} 1.73150 0.04197 0.01878 ++ {0.0} {} 0.0 1.2785 0 {} 0
47 {14.H} 7.67831 0.01915 0.01853 ++ {0.0} {} {14.HG2} 1.47154 0.06663 0.06319 ++ {0.0} {} 0.0 1.8874 0 {} 0
48 {15.H} 8.10724 0.03512 0.04806 ++ {0.0} {} {15.HB} 1.99850 0.05275 0.07514 ++ {0.0} {} 0.0 3.2172 0 {} 0
49 {15.H} 8.10281 0.02567 0.02794 ++ {0.0} {} {15.HG21} 0.93679 0.04564 0.05206 ++ {0.0} {} 0.0 2.3098 0 {} 0
50 {17.H} 7.39670 0.03521 0.09879 ++ {0.0} {} {17.HB1} 1.38523 0.05054 0.11796 ++ {0.0} {} 0.0 31.2370 0 {} 0
51 {19.H} 7.71289 0.01507 0.02222 ++ {0.0} {} {19.HE2} 2.97817 0.05346 0.09229 ++ {0.0} {} 0.0 1.8629 0 {} 0
52 {19.H} 7.71231 0.04211 0.07324 ++ {0.0} {} {19.HB2} 1.87931 0.05256 0.10337 ++ {0.0} {} 0.0 6.6745 0 {} 0
53 {19.H} 7.71080 0.04538 0.07636 ++ {0.0} {} {19.HD3} 1.71183 0.05532 0.17211 ++ {0.0} {} 0.0 7.2037 0 {} 0
54 {19.H} 7.70976 0.02928 0.05026 ++ {0.0} {} {19.HG2} 1.46602 0.08266 0.12920 ++ {0.0} {} 0.0 5.6089 0 {} 0
55 {19.H} 7.71002 0.04538 0.07636 ++ {0.0} {} {19.HB3} 1.76142 0.05532 0.17211 ++ {0.0} {} 0.0 7.2037 0 {} 0
56 {9.H} 8.17995 0.03660 0.02737 ++ {0.0} {} {9.HA2} 3.69350 0.07477 0.04964 ++ {0.0} {} 0.0 4.6192 0 {} 0
57 {11.H} 8.02840 0.04163 0.04049 ++ {0.0} {} {11.HB} 2.06630 0.06630 0.06380 ++ {0.0} {} 0.0 4.9071 0 {} 0
58 {7.H} 7.99097 0.03612 0.04572 ++ {0.0} {} {7.HB} 1.99254 0.03848 0.05046 ++ {0.0} {} 0.0 7.2830 0 {} 0
59 {4.H} 8.16305 0.03384 0.03778 ++ {0.0} {} {4.HG2} 1.64357 0.10898 0.12692 ++ {0.0} {} 0.0 5.8502 0 {} 0
60 {4.H} 8.16413 0.02699 0.01967 ++ {0.0} {} {4.HD2} 3.20269 0.03331 0.02011 ++ {0.0} {} 0.0 2.8735 0 {} 0
61 {13.H} 8.45842 0.04087 0.04184 ++ {0.0} {} {13.HB2} 1.86732 0.05518 0.05746 ++ {0.0} {} 0.0 2.6784 0 {} 0
62 {13.H} 8.44964 0.01536 0.01815 ++ {0.0} {} {13.HG2} 1.56650 0.07532 0.09362 ++ {0.0} {} 0.0 1.6672 0 {} 0
63 {4.HE} 7.13725 0.05120 0.07314 ++ {0.0} {} {4.HD2} 3.20061 0.06992 0.20195 ++ {0.0} {} 0.0 61.2499 0 {} 0
64 {13.HE} 7.17496 0.03915 0.05593 ++ {0.0} {} {13.HD2} 3.22148 0.07228 0.10326 ++ {0.0} {} 0.0 57.5604 0 {} 0
65 {13.HE} 7.17739 0.03392 0.07878 ++ {0.0} {} {13.HD3} 3.14309 0.12047 0.17211 ++ {0.0} {} 0.0 50.5974 0 {} 0
66 {13.HE} 7.16787 0.02123 0.02435 ++ {0.0} {} {13.HA} 3.99442 0.04228 0.05091 ++ {0.0} {} 0.0 4.0323 0 {} 0
67 {4.HE} 7.14373 0.02014 0.01857 ++ {0.0} {} {4.HA} 4.19582 0.06252 0.05595 ++ {0.0} {} 0.0 1.4871 0 {} 0
68 {13.HE} 7.17752 0.03932 0.08451 ++ {0.0} {} {13.HB2} 1.87723 0.07962 0.17772 ++ {0.0} {} 0.0 38.7033 0 {} 0
69 {13.HE} 7.17755 0.04370 0.07791 ++ {0.0} {} {13.HG2} 1.65084 0.05101 0.12924 ++ {0.0} {} 0.0 20.4541 0 {} 0
70 {4.HE} 7.14905 0.03932 0.08451 ++ {0.0} {} {4.HB2} 1.89276 0.07962 0.17772 ++ {0.0} {} 0.0 38.7033 0 {} 0
71 {4.HE} 7.13534 0.05697 0.09776 ++ {0.0} {} {4.HG2} 1.65011 0.04298 0.06912 ++ {0.0} {} 0.0 8.0962 0 {} 0
72 {6.H} 8.12643 0.03384 0.04861 ++ {0.0} {} {6.HD2} 1.70296 0.11701 0.18235 ++ {0.0} {} 0.0 5.8502 0 {} 0
73 {12.H} 7.96956 0.01506 0.02151 ++ {0.0} {} {12.HB2} 1.88446 0.07523 0.06674 ++ {0.0} {} 0.0 3.0153 0 {} 0
74 {14.H} 7.68245 0.04432 0.07808 ++ {0.0} {} {14.HE2} 2.97498 0.06485 0.11171 ++ {0.0} {} 0.0 4.9714 0 {} 0
75 {15.HA} 3.75672 0.05809 0.07665 ++ {0.0} {} {15.H} 8.12483 0.05032 0.10730 ++ {0.0} {} 0.0 9.5995 0 {} 0
76 {11.HA} 3.61210 0.05674 0.07591 ++ {0.0} {} {11.H} 8.04931 0.05160 0.09349 ++ {0.0} {} 0.0 8.7469 0 {} 0
77 {9.H} 3.70927 0.03528 0.03316 ++ {0.0} {} {9.H} 8.20666 0.05253 0.04661 ++ {0.0} {} 0.0 3.6061 0 {} 0
78 {4.HA} 4.21740 0.03130 0.03363 ++ {0.0} {} {4.H} 8.17616 0.04751 0.05211 ++ {0.0} {} 0.0 4.4425 0 {} 0
79 {16.HA} 4.02032 0.05129 0.07570 ++ {0.0} {} {16.H} 8.19940 0.07092 0.09128 ++ {0.0} {} 0.0 6.2291 0 {} 0
80 {12.HA} 3.98461 0.04654 0.05701 ++ {0.0} {} {12.H} 7.97597 0.09129 0.11448 ++ {0.0} {} 0.0 6.0916 0 {} 0
81 {7.HA} 3.86392 0.05791 0.09345 ++ {0.0} {} {7.H} 8.01113 0.06580 0.11808 ++ {0.0} {} 0.0 10.5814 0 {} 0
82 {5.HB2} 2.82419 0.03428 0.10812 ++ {0.0} {} {5.H} 8.19605 0.06136 0.12733 ++ {0.0} {} 0.0 31.5335 0 {} 0
83 {18.HB3} 3.16039 0.04289 0.10519 ++ {0.0} {} {18.H} 7.85870 0.05067 0.11521 ++ {0.0} {} 0.0 24.7713 0 {} 0
84 {18.HB2} 3.24308 0.04078 0.08809 ++ {0.0} {} {18.H} 7.85872 0.05240 0.12338 ++ {0.0} {} 0.0 26.7363 0 {} 0
85 {10.HA} 4.03056 0.03356 0.05087 ++ {0.0} {} {10.H} 7.58015 0.06745 0.11149 ++ {0.0} {} 0.0 9.4604 0 {} 0
86 {19.HA} 4.19884 0.04204 0.06566 ++ {0.0} {} {19.H} 7.73083 0.07391 0.13478 ++ {0.0} {} 0.0 14.7294 0 {} 0
87 {2.HG2} 2.57951 0.05603 0.10348 ++ {0.0} {} {2.H} 8.55504 0.04306 0.10345 ++ {0.0} {} 0.0 23.3838 0 {} 0
88 {13.HA} 3.98514 0.03036 0.04337 ++ {0.0} {} {13.H} 8.47741 0.06046 0.07639 ++ {0.0} {} 0.0 4.9478 0 {} 0
89 {14.HA} 4.17864 0.04204 0.06566 ++ {0.0} {} {14.H} 7.70332 0.07391 0.13478 ++ {0.0} {} 0.0 14.7294 0 {} 0
90 {6.HA} 4.26965 0.03921 0.03695 ++ {0.0} {} {6.H} 8.14451 0.04748 0.04279 ++ {0.0} {} 0.0 2.3371 0 {} 0
91 {8.HA} 3.98631 0.01786 0.02242 ++ {0.0} {} {8.HA} 8.20448 0.04472 0.06126 ++ {0.0} {} 0.0 4.0751 0 {} 0
92 {9.HA2} 3.68762 0.03528 0.04121 ++ {0.0} {} {9.H} 8.20666 0.05253 0.06765 ++ {0.0} {} 0.0 3.6061 0 {} 0
93 {1.HD2} 3.42143 0.03528 0.04121 ++ {0.0} {} {1.HA} 8.23709 0.05253 0.06765 ++ {0.0} {} 0.0 3.6061 0 {} 0
94 {13.HD3} 3.14432 0.05722 0.08175 ++ {0.0} {} {13.HE} 7.19475 0.05066 0.11666 ++ {0.0} {} 0.0 31.5597 0 {} 0
95 {4.HD2} 3.20091 0.05194 0.19849 ++ {0.0} {} {4.HE} 7.16747 0.08001 0.15516 ++ {0.0} {} 0.0 56.2973 0 {} 0
96 {13.HD2} 3.22032 0.05722 0.08175 ++ {0.0} {} {13.HE} 7.19326 0.05066 0.11666 ++ {0.0} {} 0.0 31.5597 0 {} 0
97 {7.HB} 1.98757 0.03991 0.05874 ++ {0.0} {} {7.H} 8.01390 0.05984 0.09295 ++ {0.0} {} 0.0 8.4296 0 {} 0
98 {19.HB2} 1.87917 0.04751 0.08565 ++ {0.0} {} {19.H} 7.73148 0.06540 0.11796 ++ {0.0} {} 0.0 17.4922 0 {} 0
99 {15.HB} 1.98737 0.05894 0.09727 ++ {0.0} {} {15.H} 8.13295 0.06729 0.12384 ++ {0.0} {} 0.0 11.4106 0 {} 0
100 {} 1.92172 0.05722 0.08175 ++ {0.0} {} {} 8.17551 0.05959 0.08482 ++ {0.0} {} 0.0 5.3766 0 {} 0
101 {19.HG2} 1.46714 0.05702 0.09670 ++ {0.0} {} {19.H} 7.72688 0.07621 0.15074 ++ {0.0} {} 0.0 13.3692 0 {} 0
102 {19.HD3} 1.76783 0.05431 0.09106 ++ {0.0} {} {19.H} 7.72809 0.07461 0.13708 ++ {0.0} {} 0.0 16.8593 0 {} 0
103 {19.HD3} 1.68960 0.04764 0.08367 ++ {0.0} {} {19.H} 7.72928 0.06917 0.12067 ++ {0.0} {} 0.0 14.3888 0 {} 0
104 {17.HB1} 1.39504 0.03004 0.06250 ++ {0.0} {} {17.H} 7.41499 0.05771 0.13060 ++ {0.0} {} 0.0 114.2950 0 {} 0
105 {13.HB2} 1.86993 0.06142 0.15515 ++ {0.0} {} {13.HE} 7.19370 0.05492 0.13238 ++ {0.0} {} 0.0 25.0487 0 {} 0
106 {13.HG2} 1.65200 0.06813 0.11686 ++ {0.0} {} {13.HE} 7.19236 0.05242 0.10572 ++ {0.0} {} 0.0 12.9982 0 {} 0
107 {3.HB1} 1.41900 0.02909 0.06732 ++ {0.0} {} {3.H} 8.31472 0.06730 0.16355 ++ {0.0} {} 0.0 115.9770 0 {} 0
108 {12.HB2} 1.86551 0.03007 0.02834 ++ {0.0} {} {12.H} 7.95881 0.08863 0.08090 ++ {0.0} {} 0.0 3.6683 0 {} 0
109 {4.HB2} 1.88359 0.01506 0.02151 ++ {0.0} {} {4.H} 8.16911 0.06318 0.05089 ++ {0.0} {} 0.0 3.3586 0 {} 0
110 {15.HG21} 0.94126 0.01449 0.01981 ++ {0.0} {} {15.H} 8.12423 0.03896 0.01625 ++ {0.0} {} 0.0 7.7351 0 {} 0
111 {11.HD11} 0.90878 0.05758 0.05006 ++ {0.0} {} {11.H} 8.04168 0.12212 0.10800 ++ {0.0} {} 0.0 10.1782 0 {} 0
112 {7.HD11} 0.92832 0.01192 0.01955 ++ {0.0} {} {7.H} 8.01453 0.08401 0.05505 ++ {0.0} {} 0.0 9.0517 0 {} 0
113 {16.HB1} 1.47748 0.03000 0.04646 ++ {0.0} {} {16.H} 8.18239 0.04505 0.10920 ++ {0.0} {} 0.0 21.7655 0 {} 0
114 {8.HG} 1.38510 0.02096 0.02674 ++ {0.0} {} {8.H} 8.20736 0.04542 0.06529 ++ {0.0} {} 0.0 8.9152 0 {} 0
115 {4.HD2} 3.19880 0.04914 0.06505 ++ {0.0} {} {4.HA} 4.22361 0.06542 0.10280 ++ {0.0} {} 0.0 9.6948 0 {} 0
116 {10.HE2} 2.97128 0.04998 0.06336 ++ {0.0} {} {10.HA} 4.03947 0.06009 0.08227 ++ {0.0} {} 0.0 8.2760 0 {} 0
117 {} 3.42071 0.05414 0.11548 ++ {0.0} {} {} 4.48934 0.04285 0.11020 ++ {0.0} {} 0.0 29.6571 0 {} 0
118 {18.HB2} 3.24416 0.03955 0.09896 ++ {0.0} {} {18.HA} 4.50591 0.06221 0.12222 ++ {0.0} {} 0.0 35.2038 0 {} 0
119 {18.HB3} 3.15914 0.04632 0.10557 ++ {0.0} {} {18.HA} 4.50585 0.05637 0.11794 ++ {0.0} {} 0.0 31.9109 0 {} 0
120 {5.HB2} 2.82408 0.03520 0.11826 ++ {0.0} {} {5.HA} 4.60237 0.06320 0.13640 ++ {0.0} {} 0.0 34.6130 0 {} 0
121 {19.HE2} 2.97766 0.05105 0.10187 ++ {0.0} {} {19.HA} 4.20245 0.04960 0.11576 ++ {0.0} {} 0.0 19.0805 0 {} 0
122 {1.HD2} 3.42121 0.04605 0.21943 ++ {0.0} {} {1.HA} 4.70939 0.06349 0.12770 ++ {0.0} {} 0.0 29.5809 0 {} 0
123 {11.HA} 3.60957 0.05047 0.10560 ++ {0.0} {} {11.HB} 2.06181 0.06415 0.11798 ++ {0.0} {} 0.0 13.3943 0 {} 0
124 {15.HA} 3.75313 0.04139 0.06800 ++ {0.0} {} {15.HB} 1.99754 0.05760 0.12591 ++ {0.0} {} 0.0 13.0050 0 {} 0
125 {7.HA} 3.85860 0.06336 0.10283 ++ {0.0} {} {7.HB} 1.99354 0.05321 0.10296 ++ {0.0} {} 0.0 7.0821 0 {} 0
126 {13.HA} 3.98252 0.04193 0.09670 ++ {0.0} {} {13.HB2} 1.87550 0.07562 0.16187 ++ {0.0} {} 0.0 25.3426 0 {} 0
127 {10.HA} 4.01960 0.03658 0.06520 ++ {0.0} {} {10.HG2} 1.75302 0.07805 0.17211 ++ {0.0} {} 0.0 10.4511 0 {} 0
128 {13.HA} 4.00831 0.06668 0.09582 ++ {0.0} {} {13.HG2} 1.63206 0.08254 0.14230 ++ {0.0} {} 0.0 9.1941 0 {} 0
129 {3.HA} 4.30902 0.04360 0.08783 ++ {0.0} {} {3.HB1} 1.41283 0.06610 0.12112 ++ {0.0} {} 0.0 11.2457 0 {} 0
130 {17.HA} 4.21135 0.04251 0.10519 ++ {0.0} {} {17.HB1} 1.39546 0.04657 0.18829 ++ {0.0} {} 0.0 22.8289 0 {} 0
131 {} 3.76851 0.02685 0.03274 ++ {0.0} {} {} 1.84543 0.04736 0.12038 ++ {0.0} {} 0.0 4.0756 0 {} 0
132 {19.HA} 4.21188 0.03689 0.04822 ++ {0.0} {} {19.HB2} 1.88890 0.05566 0.09312 ++ {0.0} {} 0.0 5.7673 0 {} 0
133 {19.HA} 4.20151 0.05231 0.07181 ++ {0.0} {} {19.HD3} 1.68960 0.09785 0.13227 ++ {0.0} {} 0.0 6.3894 0 {} 0
134 {14.HA} 4.19114 0.05231 0.07181 ++ {0.0} {} {14.HD2} 1.74781 0.09785 0.13227 ++ {0.0} {} 0.0 6.3894 0 {} 0
135 {13.HA} 3.98311 0.04949 0.05310 ++ {0.0} {} {13.HD2} 3.22716 0.06437 0.08648 ++ {0.0} {} 0.0 3.7678 0 {} 0
136 {13.HA} 3.99326 0.03344 0.03720 ++ {0.0} {} {13.HD3} 3.13919 0.04682 0.05382 ++ {0.0} {} 0.0 3.7734 0 {} 0
137 {} 4.09606 0.02885 0.05536 ++ {0.0} {} {} 1.29035 0.05123 0.11907 ++ {0.0} {} 0.0 16.4080 0 {} 0
138 {} 3.41765 0.04823 0.12165 ++ {0.0} {} {} 2.05779 0.08216 0.17560 ++ {0.0} {} 0.0 85.3466 0 {} 0
139 {4.HA} 4.21300 0.04550 0.03994 ++ {0.0} {} {4.HD2} 3.20276 0.03695 0.02972 ++ {0.0} {} 0.0 2.6841 0 {} 0
140 {10.HA} 4.03572 0.05010 0.05636 ++ {0.0} {} {10.HE2} 2.97831 0.04960 0.05539 ++ {0.0} {} 0.0 3.6343 0 {} 0
141 {10.HA} 4.03000 0.02914 0.03222 ++ {0.0} {} {10.HB2} 2.04119 0.05433 0.05927 ++ {0.0} {} 0.0 3.5310 0 {} 0
142 {13.HD2} 3.21451 0.06586 0.12939 ++ {0.0} {} {13.HB2} 1.87736 0.09108 0.24271 ++ {0.0} {} 0.0 38.5264 0 {} 0
143 {4.HD3} 3.14031 0.05120 0.07314 ++ {0.0} {} {4.HB2} 1.87923 0.08505 0.17875 ++ {0.0} {} 0.0 20.6415 0 {} 0
144 {13.HD2} 3.20255 0.06215 0.13338 ++ {0.0} {} {13.HG2} 1.64414 0.09909 0.30979 ++ {0.0} {} 0.0 31.0444 0 {} 0
145 {4.HD3} 3.13677 0.05120 0.07314 ++ {0.0} {} {4.HG2} 1.64754 0.08016 0.27119 ++ {0.0} {} 0.0 15.7882 0 {} 0
146 {11.HA} 3.60847 0.04525 0.08241 ++ {0.0} {} {11.HD11} 0.88431 0.06739 0.13186 ++ {0.0} {} 0.0 45.3107 0 {} 0
147 {15.HA} 3.75832 0.04201 0.07809 ++ {0.0} {} {15.HD12} 0.84442 0.04124 0.09946 ++ {0.0} {} 0.0 55.3791 0 {} 0
148 {15.HA} 3.75832 0.04201 0.07809 ++ {0.0} {} {15.HG21} 0.93167 0.04124 0.09946 ++ {0.0} {} 0.0 55.3791 0 {} 0
149 {7.HA} 3.85873 0.05313 0.12539 ++ {0.0} {} {7.HD11} 0.91466 0.06131 0.11982 ++ {0.0} {} 0.0 42.4112 0 {} 0
150 {8.HA} 3.98663 0.05602 0.07390 ++ {0.0} {} {8.HD11} 0.88611 0.04654 0.05978 ++ {0.0} {} 0.0 8.7601 0 {} 0
151 {19.HA} 4.17924 0.03797 0.03456 ++ {0.0} {} {19.HE2} 2.97404 0.06800 0.06250 ++ {0.0} {} 0.0 3.7435 0 {} 0
152 {10.HE2} 2.95593 0.06102 0.09523 ++ {0.0} {} {10.HB2} 2.03325 0.08022 0.10563 ++ {0.0} {} 0.0 10.3007 0 {} 0
153 {19.HE2} 2.99076 0.05885 0.10661 ++ {0.0} {} {19.HB2} 1.90094 0.08191 0.15869 ++ {0.0} {} 0.0 23.6163 0 {} 0
154 {19.HB2} 1.88647 0.08250 0.11822 ++ {0.0} {} {19.HE2} 2.98356 0.05413 0.08491 ++ {0.0} {} 0.0 25.7408 0 {} 0
155 {4.HB2} 1.87045 0.05956 0.20249 ++ {0.0} {} {4.HD3} 3.13358 0.07211 0.13486 ++ {0.0} {} 0.0 35.8954 0 {} 0
156 {4.HG2} 1.64953 0.09032 0.15059 ++ {0.0} {} {4.HD3} 3.14363 0.05812 0.12628 ++ {0.0} {} 0.0 22.0976 0 {} 0
157 {13.HB2} 1.86884 0.05956 0.20249 ++ {0.0} {} {13.HD2} 3.21896 0.07211 0.13486 ++ {0.0} {} 0.0 35.8954 0 {} 0
158 {13.HG2} 1.64953 0.09032 0.15059 ++ {0.0} {} {13.HD2} 3.20878 0.05812 0.12628 ++ {0.0} {} 0.0 22.0976 0 {} 0
159 {10.HB2} 2.03504 0.04518 0.06454 ++ {0.0} {} {10.HE2} 2.96957 0.06096 0.09553 ++ {0.0} {} 0.0 13.0707 0 {} 0
160 {2.HG2} 2.56488 0.06847 0.14731 ++ {0.0} {} {2.HB2} 2.05701 0.12997 0.24882 ++ {0.0} {} 0.0 97.0158 0 {} 0
161 {2.HG2} 2.53102 0.03313 0.04733 ++ {0.0} {} {2.HB3} 2.03560 0.07219 0.13178 ++ {0.0} {} 0.0 88.8279 0 {} 0
162 {2.HB3} 2.05286 0.05436 0.06479 ++ {0.0} {} {2.HG2} 2.54817 0.08891 0.18928 ++ {0.0} {} 0.0 93.2026 0 {} 0
163 {2.HB2} 2.09142 0.01644 0.02098 ++ {0.0} {} {2.HG2} 2.59422 0.04674 0.06740 ++ {0.0} {} 0.0 83.6885 0 {} 0
164 {} 1.86899 0.05346 0.08679 ++ {0.0} {} {} 3.99121 0.04346 0.06430 ++ {0.0} {} 0.0 36.7608 0 {} 0
165 {10.HG2} 1.74766 0.07571 0.07949 ++ {0.0} {} {10.HA} 4.02794 0.04975 0.05250 ++ {0.0} {} 0.0 20.2492 0 {} 0
166 {13.HG2} 1.63536 0.02944 0.07010 ++ {0.0} {} {13.HA} 4.02652 0.05685 0.06103 ++ {0.0} {} 0.0 20.6496 0 {} 0
167 {19.HD3} 1.76210 0.02856 0.07963 ++ {0.0} {} {19.HA} 4.20234 0.04773 0.06509 ++ {0.0} {} 0.0 30.0642 0 {} 0
168 {14.HD2} 1.69358 0.03126 0.08654 ++ {0.0} {} {14.HA} 4.20818 0.04915 0.06744 ++ {0.0} {} 0.0 30.4695 0 {} 0
169 {19.HB2} 1.87959 0.05933 0.07405 ++ {0.0} {} {19.HA} 4.21096 0.04514 0.05849 ++ {0.0} {} 0.0 27.1637 0 {} 0
170 {19.HG2} 1.46018 0.04925 0.08175 ++ {0.0} {} {19.HA} 4.20587 0.04265 0.07374 ++ {0.0} {} 0.0 33.7515 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 . . . 2339.62 . . 30516 2
2 . . H 1 H . . 8002.124 Hz . . . 2339.62 . . 30516 2
stop_
save_