Content for NMR-STAR saveframe, "spectral_peak_list_3"
save_spectral_peak_list_3
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_3
_Spectral_peak_list.Entry_ID 30451
_Spectral_peak_list.ID 3
_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 3
_Spectral_peak_list.Experiment_name '2D 1H-13C HSQC'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 2
_Spectral_peak_list.Chemical_shift_list .
_Spectral_peak_list.Assigned_chem_shift_list_ID 1
_Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1
_Spectral_peak_list.Details .
_Spectral_peak_list.Text_data_format text
_Spectral_peak_list.Text_data
;
label dataset sw sf
1Hx 1Hy
tocsy600.nv
6009.61523437 6009.61523437
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 {2.HN} 8.52012 0.02876 0.05190 ++ {0.0} {} {2.HA} 4.19448 0.07746 0.11805 ++ {0.0} {} 0.0 175.8780 0 {} 0
1 {4.HN} 8.01403 0.03006 0.04834 ++ {0.0} {} {4.HA} 3.78159 0.06943 0.13144 ++ {0.0} {} 0.0 78.2482 0 {} 0
2 {} 7.71705 0.03231 0.05522 ++ {0.0} {} {} 5.20572 0.13908 0.14576 ++ {0.0} {} 0.0 246.6970 -1 {} 0
3 {9.HN} 8.07865 0.03231 0.06061 ++ {0.0} {} {9.HA} 4.23334 0.13908 0.18711 ++ {0.0} {} 0.0 246.6970 0 {} 0
4 {8.HN} 7.99287 0.02405 0.05299 ++ {0.0} {} {8.HA} 4.53719 0.07349 0.18867 ++ {0.0} {} 0.0 164.1180 0 {} 0
5 {3.HN} 7.92257 0.03364 0.06483 ++ {0.0} {} {3.HA} 4.33900 0.06438 0.16861 ++ {0.0} {} 0.0 115.1910 0 {} 0
6 {10.HN} 7.84394 0.03483 0.06763 ++ {0.0} {} {10.HA} 4.20092 0.07792 0.17043 ++ {0.0} {} 0.0 227.3400 0 {} 0
7 {5.HN} 7.69485 0.02853 0.08507 ++ {0.0} {} {5.HA} 4.11437 0.07567 0.15684 ++ {0.0} {} 0.0 200.8480 0 {} 0
8 {1.HT1} 7.62944 0.02044 0.04409 ++ {0.0} {} {1.HA} 4.13648 0.05823 0.16147 ++ {0.0} {} 0.0 141.2520 0 {} 0
9 {6.HN} 7.55306 0.03469 0.06127 ++ {0.0} {} {6.HA} 3.83177 0.09782 0.16097 ++ {0.0} {} 0.0 53.4124 0 {} 0
10 {7.HN} 7.74800 0.03476 0.04868 ++ {0.0} {} {7.HA} 3.95248 0.07206 0.13879 ++ {0.0} {} 0.0 55.7668 0 {} 0
11 {1.HT1} 7.62997 0.02060 0.02700 ++ {0.0} {} {1.HB1} 3.97250 0.06081 0.07967 ++ {0.0} {} 0.0 107.7180 0 {} 0
12 {2.HA} 4.18712 0.02728 0.03890 ++ {0.0} {} {2.HN} 8.56565 0.05380 0.17191 ++ {0.0} {} 0.0 75.2593 0 {} 0
13 {9.HA} 4.21264 0.05097 0.04475 ++ {0.0} {} {9.HN} 8.08688 0.07614 0.11860 ++ {0.0} {} 0.0 116.2700 0 {} 0
14 {10.HA} 4.18942 0.03797 0.05234 ++ {0.0} {} {10.HN} 7.85430 0.06329 0.11952 ++ {0.0} {} 0.0 104.7990 0 {} 0
15 {5.HA} 4.10451 0.02942 0.05225 ++ {0.0} {} {5.HN} 7.68650 0.11830 0.20600 ++ {0.0} {} 0.0 136.2250 0 {} 0
16 {} 3.89188 0.04723 0.06747 ++ {0.0} {} {} 7.55171 0.09922 0.10735 ++ {0.0} {} 0.0 42.0391 0 {} 0
17 {2.HN} 8.52087 0.02854 0.04151 ++ {0.0} {} {2.HB1} 1.97857 0.07499 0.15034 ++ {0.0} {} 0.0 25.5962 0 {} 0
18 {2.HN} 8.51666 0.01279 0.03531 ++ {0.0} {} {2.HB2} 1.80851 0.08649 0.09786 ++ {0.0} {} 0.0 20.9279 0 {} 0
19 {2.HN} 8.51808 0.01635 0.04037 ++ {0.0} {} {2.HG1} 1.52550 0.05124 0.14348 ++ {0.0} {} 0.0 22.1374 0 {} 0
20 {4.HN} 8.01396 0.01587 0.04610 ++ {0.0} {} {4.HB1} 2.07289 0.09857 0.13553 ++ {0.0} {} 0.0 23.5461 0 {} 0
21 {4.HN} 8.10895 0.03565 0.03961 ++ {0.0} {} {4.HB2} 1.70782 0.12632 0.13897 ++ {0.0} {} 0.0 35.0076 -1 {} 0
22 {9.HN} 8.07948 0.03964 0.06282 ++ {0.0} {} {9.HG1} 2.44402 0.07227 0.21800 ++ {0.0} {} 0.0 100.6060 0 {} 0
23 {9.HN} 8.07932 0.03023 0.04862 ++ {0.0} {} {9.HB1} 2.16340 0.15486 0.15159 ++ {0.0} {} 0.0 88.0059 0 {} 0
24 {9.HN} 8.07933 0.03023 0.04107 ++ {0.0} {} {9.HB2} 2.07504 0.15486 0.13982 ++ {0.0} {} 0.0 88.0059 0 {} 0
25 {8.HN} 7.99263 0.03246 0.05761 ++ {0.0} {} {8.HB1} 3.29973 0.08483 0.25407 ++ {0.0} {} 0.0 109.0620 0 {} 0
26 {3.HN} 7.92029 0.02794 0.04283 ++ {0.0} {} {3.HB1} 3.09411 0.12757 0.21117 ++ {0.0} {} 0.0 51.0611 0 {} 0
27 {10.HN} 7.84653 0.03512 0.04132 ++ {0.0} {} {10.HD1} 3.17166 0.06667 0.08405 ++ {0.0} {} 0.0 37.9825 0 {} 0
28 {10.HN} 7.84254 0.02882 0.04198 ++ {0.0} {} {10.HB1} 1.88220 0.16261 0.25660 ++ {0.0} {} 0.0 72.5880 0 {} 0
29 {10.HN} 7.84359 0.02900 0.04555 ++ {0.0} {} {10.HB2} 1.71190 0.09175 0.14049 ++ {0.0} {} 0.0 72.8088 0 {} 0
30 {7.HN} 7.74716 0.02828 0.03636 ++ {0.0} {} {7.HB} 1.90376 0.06365 0.08340 ++ {0.0} {} 0.0 32.5722 0 {} 0
31 {7.HN} 7.75013 0.06424 0.02946 ++ {0.0} {} {7.HG11} 0.77029 0.09857 0.09663 ++ {0.0} {} 0.0 32.1686 0 {} 0
32 {} 7.38076 0.02139 0.02374 ++ {0.0} {} {} 0.58637 0.09857 0.14081 ++ {0.0} {} 0.0 26.8192 -1 {} 0
33 {5.HN} 7.69270 0.02804 0.03612 ++ {0.0} {} {5.HB2} 1.80573 0.09857 0.14081 ++ {0.0} {} 0.0 46.0042 0 {} 0
34 {5.HN} 7.69417 0.02540 0.03692 ++ {0.0} {} {5.HB1} 1.70991 0.09857 0.14081 ++ {0.0} {} 0.0 60.6372 0 {} 0
35 {5.HN} 7.69175 0.02844 0.03498 ++ {0.0} {} {5.HD11} 0.86404 0.07928 0.12024 ++ {0.0} {} 0.0 41.4922 0 {} 0
36 {6.HN} 7.55337 0.03591 0.04677 ++ {0.0} {} {6.HB} 1.93250 0.06105 0.08496 ++ {0.0} {} 0.0 46.1505 0 {} 0
37 {6.HN} 7.55087 0.04299 0.06101 ++ {0.0} {} {6.HD11} 0.86941 0.07317 0.12036 ++ {0.0} {} 0.0 60.5021 0 {} 0
38 {2.HH11} 7.06755 0.03324 0.05588 ++ {0.0} {} {2.HG1} 1.51173 0.10173 0.15940 ++ {0.0} {} 0.0 39.9591 0 {} 0
39 {10.HE} 7.19150 0.04274 0.05770 ++ {0.0} {} {10.HB2} 1.70933 0.09484 0.14623 ++ {0.0} {} 0.0 120.2530 0 {} 0
40 {10.HH11} 7.13083 0.03902 0.07681 ++ {0.0} {} {10.HB2} 1.71282 0.07704 0.12102 ++ {0.0} {} 0.0 52.1922 0 {} 0
41 {2.HE} 7.12214 0.02681 0.07201 ++ {0.0} {} {2.HB2} 1.80709 0.09857 0.14081 ++ {0.0} {} 0.0 39.0694 0 {} 0
42 {10.HE} 7.19001 0.02149 0.05772 ++ {0.0} {} {10.HB1} 1.89799 0.05495 0.16592 ++ {0.0} {} 0.0 34.0561 0 {} 0
43 {} 7.05576 0.03007 0.04916 ++ {0.0} {} {} 2.07817 0.08818 0.10528 ++ {0.0} {} 0.0 35.8555 -1 {} 0
44 {10.HE} 7.19301 0.04014 0.06613 ++ {0.0} {} {10.HD1} 3.16780 0.08148 0.16173 ++ {0.0} {} 0.0 282.0640 0 {} 0
45 {2.HH11} 7.06494 0.03757 0.06192 ++ {0.0} {} {2.HD1} 3.12863 0.06526 0.14668 ++ {0.0} {} 0.0 197.8180 0 {} 0
46 {8.HE1} 8.61191 0.01527 0.03096 ++ {0.0} {} {8.HD1} 7.35457 0.05755 0.15533 ++ {0.0} {} 0.0 369.9630 0 {} 0
47 {8.HD1} 7.34270 0.01665 0.03642 ++ {0.0} {} {8.HE1} 8.64149 0.04819 0.15402 ++ {0.0} {} 0.0 254.1450 0 {} 0
48 {3.HE1} 7.69459 0.02171 0.03640 ++ {0.0} {} {3.HD1} 7.32254 0.07494 0.14723 ++ {0.0} {} 0.0 532.3650 0 {} 0
49 {3.HD1} 7.34239 0.04816 0.06232 ++ {0.0} {} {3.HE1} 7.68918 0.07846 0.15968 ++ {0.0} {} 0.0 530.7390 0 {} 0
50 {9.HE21} 7.37532 0.02036 0.03341 ++ {0.0} {} {9.HE22} 6.77228 0.05993 0.11248 ++ {0.0} {} 0.0 189.0520 0 {} 0
51 {9.HE22} 6.76435 0.02534 0.03687 ++ {0.0} {} {9.HE21} 7.38904 0.07322 0.13762 ++ {0.0} {} 0.0 206.1640 0 {} 0
52 {} 7.74916 0.02812 0.04277 ++ {0.0} {} {} 3.59602 0.06524 0.12272 ++ {0.0} {} 0.0 126.7840 -1 {} 0
53 {} 6.69435 0.03902 0.05574 ++ {0.0} {} {} 3.08129 0.06029 0.20037 ++ {0.0} {} 0.0 130.8970 -1 {} 0
54 {1.HB1} 3.97538 0.04191 0.05750 ++ {0.0} {} {1.HT1} 7.62950 0.08332 0.10327 ++ {0.0} {} 0.0 67.5856 0 {} 0
55 {} 3.95259 0.01587 0.02139 ++ {0.0} {} {} 7.01050 0.05744 0.08283 ++ {0.0} {} 0.0 98.2758 0 {} 0
56 {6.HA} 3.82188 0.04849 0.07191 ++ {0.0} {} {6.HN} 7.57233 0.06876 0.12526 ++ {0.0} {} 0.0 119.7120 0 {} 0
57 {4.HA} 3.77212 0.02880 0.05138 ++ {0.0} {} {4.HN} 8.03424 0.06412 0.13117 ++ {0.0} {} 0.0 71.5681 0 {} 0
58 {} 3.59043 0.04928 0.05243 ++ {0.0} {} {} 7.76475 0.07419 0.08353 ++ {0.0} {} 0.0 62.7353 0 {} 0
59 {2.HN} 8.52065 0.00887 0.01267 ++ {0.0} {} {2.HD1} 3.12915 0.04812 0.02011 ++ {0.0} {} 0.0 11.3590 0 {} 0
60 {} 8.51802 0.01210 0.01728 ++ {0.0} {} {} 7.66278 0.13867 0.09759 ++ {0.0} {} 0.0 -11.7425 -1 {} 0
61 {} 8.52104 0.01189 0.01699 ++ {0.0} {} {} 7.94865 0.08904 0.07581 ++ {0.0} {} 0.0 -12.5171 -1 {} 0
62 {10.HG1} 1.70088 0.05945 0.13201 ++ {0.0} {} {10.HA} 4.19191 0.14053 0.25333 ++ {0.0} {} 0.0 137.7810 0 {} 0
63 {10.HB1} 1.92052 0.05136 0.09658 ++ {0.0} {} {10.HA} 4.20814 0.06933 0.12713 ++ {0.0} {} 0.0 90.4782 0 {} 0
64 {10.HD1} 3.14391 0.08068 0.10430 ++ {0.0} {} {10.HA} 4.19976 0.07916 0.12959 ++ {0.0} {} 0.0 102.0580 0 {} 0
65 {10.HB2} 1.82258 0.07274 0.08528 ++ {0.0} {} {10.HA} 4.20300 0.11044 0.11484 ++ {0.0} {} 0.0 95.0291 0 {} 0
66 {2.HG1} 1.48869 0.09517 0.16522 ++ {0.0} {} {2.HD1} 3.11569 0.11869 0.18415 ++ {0.0} {} 0.0 82.3825 0 {} 0
67 {2.HG1} 1.48653 0.03080 0.04400 ++ {0.0} {} {2.HB1} 1.95028 0.05404 0.07720 ++ {0.0} {} 0.0 43.4483 0 {} 0
68 {2.HD1} 3.11636 0.04398 0.08107 ++ {0.0} {} {2.HG1} 1.49748 0.09004 0.17277 ++ {0.0} {} 0.0 109.1730 0 {} 0
69 {2.HB1} 1.94753 0.06155 0.08285 ++ {0.0} {} {2.HG1} 1.51057 0.08807 0.12843 ++ {0.0} {} 0.0 30.7015 0 {} 0
70 {2.HB2} 1.80729 0.04545 0.08171 ++ {0.0} {} {2.HG1} 1.50188 0.15471 0.21066 ++ {0.0} {} 0.0 71.7286 0 {} 0
71 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0
72 {} 1.69922 0.04945 0.15327 ++ {0.0} {} {} 1.70706 0.11070 0.18110 ++ {0.0} {} 0.0 1405.6499 -1 {} 0
73 {2.HG1} 1.48732 0.05783 0.06031 ++ {0.0} {} {2.HB2} 1.81337 0.07222 0.07489 ++ {0.0} {} 0.0 71.1844 0 {} 0
74 {5.HA} 4.09150 0.03389 0.03832 ++ {0.0} {} {5.HG} 1.81152 0.11999 0.13695 ++ {0.0} {} 0.0 86.6826 0 {} 0
75 {10.HB1} 1.91916 0.05463 0.11078 ++ {0.0} {} {10.HD1} 3.16912 0.08714 0.16039 ++ {0.0} {} 0.0 180.3780 0 {} 0
76 {10.HB2} 1.82084 0.07649 0.11441 ++ {0.0} {} {10.HD1} 3.16847 0.10844 0.18916 ++ {0.0} {} 0.0 196.9640 0 {} 0
77 {10.HG1} 1.70120 0.05099 0.12589 ++ {0.0} {} {10.HD1} 3.17319 0.06832 0.16626 ++ {0.0} {} 0.0 472.7040 0 {} 0
78 {1.HB1} 3.95049 0.02152 0.05010 ++ {0.0} {} {1.HA} 4.11138 0.08235 0.14081 ++ {0.0} {} 0.0 404.3100 0 {} 0
79 {1.HA} 4.11363 0.03454 0.04992 ++ {0.0} {} {1.HB1} 3.97135 0.05759 0.09488 ++ {0.0} {} 0.0 294.6750 0 {} 0
80 {1.HA} 4.11287 0.02942 0.04764 ++ {0.0} {} {1.HT1} 7.62424 0.11830 0.08884 ++ {0.0} {} 0.0 136.2250 0 {} 0
81 {7.HA} 3.94362 0.01552 0.03668 ++ {0.0} {} {7.HN} 7.77828 0.06480 0.07883 ++ {0.0} {} 0.0 32.7054 0 {} 0
82 {4.HG1} 2.48356 0.04184 0.04666 ++ {0.0} {} {4.HA} 3.77789 0.07580 0.09475 ++ {0.0} {} 0.0 46.5062 0 {} 0
83 {4.HG2} 2.35815 0.03854 0.05188 ++ {0.0} {} {4.HA} 3.77548 0.07633 0.11927 ++ {0.0} {} 0.0 61.2294 0 {} 0
84 {4.HB1} 2.08543 0.03854 0.07292 ++ {0.0} {} {4.HA} 3.77878 0.07812 0.14163 ++ {0.0} {} 0.0 119.4830 0 {} 0
85 {5.HB2} 1.80794 0.02055 0.05865 ++ {0.0} {} {5.HA} 4.11368 0.08562 0.15923 ++ {0.0} {} 0.0 88.6607 0 {} 0
86 {5.HD21} 0.92145 0.02892 0.06755 ++ {0.0} {} {5.HA} 4.12194 0.07322 0.19692 ++ {0.0} {} 0.0 106.8470 0 {} 0
87 {5.HD11} 0.85709 0.04167 0.08446 ++ {0.0} {} {5.HA} 4.12323 0.11316 0.19632 ++ {0.0} {} 0.0 158.1550 0 {} 0
88 {5.HD21} 0.91707 0.02609 0.04628 ++ {0.0} {} {5.HG} 1.80439 0.15491 0.14107 ++ {0.0} {} 0.0 792.8800 0 {} 0
89 {5.HD11} 0.86441 0.03002 0.06161 ++ {0.0} {} {5.HG} 1.80342 0.15953 0.15225 ++ {0.0} {} 0.0 825.2220 0 {} 0
90 {} 1.64771 0.01232 0.01381 ++ {0.0} {} {} -0.13013 0.06593 0.07590 ++ {0.0} {} 0.0 246.4769 -1 {} 0
91 {5.HD21} 0.91894 0.02609 0.05900 ++ {0.0} {} {5.HB1} 1.67617 0.15491 0.20413 ++ {0.0} {} 0.0 792.8800 0 {} 0
92 {5.HD11} 0.86628 0.03002 0.06161 ++ {0.0} {} {5.HB1} 1.67872 0.09110 0.13014 ++ {0.0} {} 0.0 825.2220 0 {} 0
93 {5.HA} 4.08538 0.05499 0.06712 ++ {0.0} {} {5.HD11} 0.87377 0.07055 0.07698 ++ {0.0} {} 0.0 94.2838 0 {} 0
94 {7.HA} 3.94445 0.05134 0.07334 ++ {0.0} {} {7.HG11} 0.87025 0.09539 0.10698 ++ {0.0} {} 0.0 102.2640 0 {} 0
95 {} 3.79942 0.04312 0.06161 ++ {0.0} {} {} -0.03775 0.06877 0.07025 ++ {0.0} {} 0.0 87.5717 -1 {} 0
96 {6.HA} 3.82048 0.04149 0.07380 ++ {0.0} {} {6.HD11} 0.86698 0.07574 0.15678 ++ {0.0} {} 0.0 354.6730 0 {} 0
97 {6.HB} 2.04535 0.07921 0.08758 ++ {0.0} {} {6.HD11} 0.86379 0.10898 0.12241 ++ {0.0} {} 0.0 97.0769 0 {} 0
98 {6.HB} 1.91976 0.06992 0.16135 ++ {0.0} {} {6.HD11} 0.86348 0.06719 0.15248 ++ {0.0} {} 0.0 329.2350 0 {} 0
99 {} 1.89237 0.06054 0.13987 ++ {0.0} {} {} 0.71900 0.07670 0.14081 ++ {0.0} {} 0.0 188.2004 0 {} 0
100 {6.HB} 1.92131 0.04902 0.06259 ++ {0.0} {} {6.HA} 3.83440 0.05800 0.09244 ++ {0.0} {} 0.0 35.4476 0 {} 0
101 {6.HG12} 1.64454 0.03359 0.03479 ++ {0.0} {} {6.HA} 3.82362 0.06453 0.06718 ++ {0.0} {} 0.0 14.9926 0 {} 0
102 {6.HD11} 0.86583 0.03022 0.05290 ++ {0.0} {} {6.HA} 3.83175 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 0 {} 0
103 {2.HA} 4.18812 0.03441 0.04735 ++ {0.0} {} {2.HB1} 1.94688 0.07493 0.11629 ++ {0.0} {} 0.0 59.5540 0 {} 0
104 {6.HA} 3.82018 0.02841 0.05471 ++ {0.0} {} {6.HB} 1.93802 0.06513 0.08664 ++ {0.0} {} 0.0 55.2482 0 {} 0
105 {6.HD11} 0.86129 0.03827 0.06299 ++ {0.0} {} {6.HB} 1.93123 0.15139 0.16446 ++ {0.0} {} 0.0 592.5210 0 {} 0
106 {7.HG11} 0.89612 0.03002 0.03741 ++ {0.0} {} {7.HA} 3.95105 0.06262 0.08920 ++ {0.0} {} 0.0 60.9815 0 {} 0
107 {7.HG21} 0.84274 0.03022 0.05290 ++ {0.0} {} {7.HA} 3.95201 0.06194 0.14696 ++ {0.0} {} 0.0 357.4640 0 {} 0
108 {} 3.58799 0.02581 0.04338 ++ {0.0} {} {} 1.90638 0.07959 0.09407 ++ {0.0} {} 0.0 53.6154 0 {} 0
109 {7.HG21} 0.72456 0.02670 0.03814 ++ {0.0} {} {7.HB} 1.90324 0.08797 0.17748 ++ {0.0} {} 0.0 230.9380 0 {} 0
110 {7.HG21} 0.68562 0.03491 0.04987 ++ {0.0} {} {7.HB} 1.90130 0.09551 0.17932 ++ {0.0} {} 0.0 203.5450 0 {} 0
111 {8.HB1} 3.33254 0.02700 0.04253 ++ {0.0} {} {8.HA} 4.53676 0.06064 0.09080 ++ {0.0} {} 0.0 104.7140 0 {} 0
112 {8.HB2} 3.26246 0.05520 0.06635 ++ {0.0} {} {8.HA} 4.53835 0.06005 0.07873 ++ {0.0} {} 0.0 79.6061 0 {} 0
113 {9.HB1} 2.15781 0.05178 0.08029 ++ {0.0} {} {9.HA} 4.22616 0.14442 0.17537 ++ {0.0} {} 0.0 129.2140 0 {} 0
114 {9.HG1} 2.41327 0.09729 0.13857 ++ {0.0} {} {9.HA} 4.22595 0.06129 0.14081 ++ {0.0} {} 0.0 86.0489 0 {} 0
115 {9.HA} 4.21453 0.03137 0.05434 ++ {0.0} {} {9.HG1} 2.44459 0.06494 0.10813 ++ {0.0} {} 0.0 62.6329 0 {} 0
116 {9.HB1} 2.15977 0.07682 0.10006 ++ {0.0} {} {9.HG1} 2.44326 0.09095 0.30580 ++ {0.0} {} 0.0 281.4940 0 {} 0
117 {9.HB2} 2.08349 0.04876 0.06965 ++ {0.0} {} {9.HG1} 2.42064 0.10439 0.29008 ++ {0.0} {} 0.0 199.1260 0 {} 0
118 {9.HA} 4.21718 0.03120 0.04255 ++ {0.0} {} {9.HB1} 2.16064 0.05145 0.11966 ++ {0.0} {} 0.0 66.1160 0 {} 0
119 {9.HG1} 2.45679 0.04723 0.10555 ++ {0.0} {} {9.HB1} 2.11974 0.06680 0.29229 ++ {0.0} {} 0.0 184.8140 0 {} 0
120 {4.HG2} 2.37887 0.12137 0.15548 ++ {0.0} {} {4.HB1} 2.10103 0.18968 0.28554 ++ {0.0} {} 0.0 200.1980 0 {} 0
121 {4.HA} 3.77123 0.05013 0.07881 ++ {0.0} {} {4.HB1} 2.08932 0.07626 0.15681 ++ {0.0} {} 0.0 144.5570 0 {} 0
122 {2.HA} 4.18683 0.04351 0.05078 ++ {0.0} {} {2.HD1} 3.14810 0.04197 0.09870 ++ {0.0} {} 0.0 60.8331 0 {} 0
123 {10.HA} 4.18989 0.04086 0.05444 ++ {0.0} {} {10.HB1} 1.84573 0.09857 0.14081 ++ {0.0} {} 0.0 53.4242 0 {} 0
124 {} 4.10431 0.05424 0.06573 ++ {0.0} {} {} 4.33937 0.05567 0.07316 ++ {0.0} {} 0.0 79.9684 -1 {} 0
125 {4.HA} 3.76924 0.03698 0.04574 ++ {0.0} {} {4.HG1} 2.50461 0.07426 0.10652 ++ {0.0} {} 0.0 67.3411 0 {} 0
126 {4.HA} 3.77070 0.03010 0.04941 ++ {0.0} {} {4.HG2} 2.36644 0.07135 0.09015 ++ {0.0} {} 0.0 59.5644 0 {} 0
127 {9.HG1} 2.44389 0.02259 0.04583 ++ {0.0} {} {9.HN} 8.09447 0.07668 0.08880 ++ {0.0} {} 0.0 48.7892 0 {} 0
128 {9.HG2} 2.40665 0.03491 0.05489 ++ {0.0} {} {9.HN} 8.09602 0.08906 0.12610 ++ {0.0} {} 0.0 63.1577 0 {} 0
129 {9.HB1} 2.15546 0.05258 0.05560 ++ {0.0} {} {9.HN} 8.09803 0.08909 0.11876 ++ {0.0} {} 0.0 59.0484 0 {} 0
130 {10.HB1} 1.84161 0.03090 0.04415 ++ {0.0} {} {10.HN} 7.86039 0.09160 0.07190 ++ {0.0} {} 0.0 28.8882 0 {} 0
131 {10.HB2} 1.91892 0.04377 0.04179 ++ {0.0} {} {10.HN} 7.85851 0.07755 0.07156 ++ {0.0} {} 0.0 32.5848 0 {} 0
132 {10.HG1} 1.69937 0.03622 0.04098 ++ {0.0} {} {10.HN} 7.86055 0.07905 0.09348 ++ {0.0} {} 0.0 42.9386 0 {} 0
133 {5.HB1} 1.69665 0.04181 0.04528 ++ {0.0} {} {5.HN} 7.70794 0.03851 0.08530 ++ {0.0} {} 0.0 26.2197 0 {} 0
134 {5.HD11} 0.86460 0.02887 0.03929 ++ {0.0} {} {5.HN} 7.66565 0.13171 0.09614 ++ {0.0} {} 0.0 53.6897 0 {} 0
135 {7.HB} 1.89321 0.01405 0.04203 ++ {0.0} {} {7.HN} 7.76041 0.08128 0.06168 ++ {0.0} {} 0.0 22.6243 0 {} 0
136 {7.HG21} 0.72994 0.03680 0.04432 ++ {0.0} {} {7.HN} 7.76904 0.07579 0.07888 ++ {0.0} {} 0.0 39.2002 0 {} 0
137 {7.HG11} 0.68476 0.02516 0.02782 ++ {0.0} {} {7.HN} 7.76748 0.06718 0.09613 ++ {0.0} {} 0.0 31.7899 0 {} 0
138 {} 1.91268 0.01757 0.02510 ++ {0.0} {} {} 8.67484 0.06557 0.09367 ++ {0.0} {} 0.0 16.7669 -1 {} 0
139 {} 1.69490 0.03049 0.03077 ++ {0.0} {} {} 8.00868 0.08602 0.08684 ++ {0.0} {} 0.0 18.1419 -1 {} 0
140 {6.HB} 1.92386 0.05339 0.06710 ++ {0.0} {} {6.HN} 7.56332 0.08753 0.10737 ++ {0.0} {} 0.0 44.2263 0 {} 0
141 {6.HD11} 0.86460 0.02887 0.03574 ++ {0.0} {} {6.HN} 7.57283 0.13171 0.15629 ++ {0.0} {} 0.0 53.6897 0 {} 0
142 {8.HB1} 3.33037 0.02828 0.03297 ++ {0.0} {} {8.HN} 8.00500 0.07337 0.08670 ++ {0.0} {} 0.0 83.7738 0 {} 0
143 {8.HB2} 3.26328 0.03187 0.04553 ++ {0.0} {} {8.HN} 8.01056 0.06404 0.05219 ++ {0.0} {} 0.0 57.8505 0 {} 0
144 {10.HD1} 3.16000 0.03391 0.10554 ++ {0.0} {} {10.HE} 7.19641 0.06937 0.22831 ++ {0.0} {} 0.0 223.6190 0 {} 0
145 {2.HD1} 3.11820 0.03572 0.07067 ++ {0.0} {} {2.HE} 7.07634 0.05557 0.12996 ++ {0.0} {} 0.0 110.0040 0 {} 0
146 {10.HB1} 1.91592 0.04225 0.04118 ++ {0.0} {} {10.HE} 7.18620 0.05759 0.10085 ++ {0.0} {} 0.0 33.6860 0 {} 0
147 {10.HB1} 1.83187 0.04153 0.05402 ++ {0.0} {} {10.HE} 7.19687 0.06350 0.07201 ++ {0.0} {} 0.0 40.5357 0 {} 0
148 {2.HB2} 1.80557 0.05339 0.06710 ++ {0.0} {} {2.HE} 7.12771 0.08753 0.10737 ++ {0.0} {} 0.0 44.2263 0 {} 0
149 {10.HG1} 1.69703 0.04890 0.07909 ++ {0.0} {} {10.HE} 7.18571 0.06264 0.14668 ++ {0.0} {} 0.0 88.2496 0 {} 0
150 {3.HB1} 3.11044 0.05480 0.06144 ++ {0.0} {} {3.HA} 4.33570 0.06277 0.06818 ++ {0.0} {} 0.0 75.0162 0 {} 0
151 {3.HB2} 3.04917 0.03369 0.05432 ++ {0.0} {} {3.HA} 4.33487 0.05449 0.09985 ++ {0.0} {} 0.0 59.1033 0 {} 0
152 {} 1.31636 0.02349 0.03180 ++ {0.0} {} {} 4.16002 0.07089 0.08980 ++ {0.0} {} 0.0 46.2802 0 {} 0
153 {} 1.28427 0.01946 0.02114 ++ {0.0} {} {} 4.08808 0.06473 0.12082 ++ {0.0} {} 0.0 50.3649 0 {} 0
154 {} 1.25668 0.02297 0.02518 ++ {0.0} {} {} 4.07985 0.05902 0.11984 ++ {0.0} {} 0.0 52.8315 0 {} 0
155 {} 0.72965 0.02827 0.05803 ++ {0.0} {} {} 3.59502 0.05999 0.13468 ++ {0.0} {} 0.0 246.6452 -1 {} 0
156 {} 0.68564 0.02619 0.04514 ++ {0.0} {} {} 3.59556 0.05976 0.13284 ++ {0.0} {} 0.0 225.1861 -1 {} 0
157 {} 1.16119 0.01863 0.02645 ++ {0.0} {} {} 3.63431 0.08791 0.14521 ++ {0.0} {} 0.0 190.8776 0 {} 0
158 {} 1.13015 0.01874 0.02886 ++ {0.0} {} {} 3.63086 0.06146 0.14208 ++ {0.0} {} 0.0 204.1054 0 {} 0
159 {} 1.10861 0.02416 0.03117 ++ {0.0} {} {} 3.73574 0.07509 0.11542 ++ {0.0} {} 0.0 104.1841 0 {} 0
160 {6.HD11} 0.85523 0.02965 0.05122 ++ {0.0} {} {6.HG11} 1.23994 0.14870 0.23469 ++ {0.0} {} 0.0 513.3350 0 {} 0
161 {} 3.58801 0.03588 0.06006 ++ {0.0} {} {} 0.71874 0.07284 0.19628 ++ {0.0} {} 0.0 360.8699 0 {} 0
162 {} 3.72760 0.01652 0.03545 ++ {0.0} {} {} 1.11681 0.05838 0.10150 ++ {0.0} {} 0.0 61.0723 0 {} 0
163 {} 3.64807 0.01515 0.02036 ++ {0.0} {} {} 1.15318 0.06974 0.10157 ++ {0.0} {} 0.0 91.4027 0 {} 0
164 {} 3.62058 0.02026 0.03422 ++ {0.0} {} {} 1.15163 0.06180 0.13363 ++ {0.0} {} 0.0 265.4093 0 {} 0
165 {} 3.59304 0.01442 0.01945 ++ {0.0} {} {} 1.15289 0.07717 0.10956 ++ {0.0} {} 0.0 83.5013 0 {} 0
166 {10.HD1} 3.16643 0.05254 0.09776 ++ {0.0} {} {10.HG1} 1.70824 0.10860 0.17167 ++ {0.0} {} 0.0 453.3550 0 {} 0
167 {10.HD2} 3.16908 0.04991 0.07018 ++ {0.0} {} {10.HB1} 1.86962 0.09857 0.14081 ++ {0.0} {} 0.0 165.3650 0 {} 0
168 {5.HG} 1.80418 0.04791 0.07608 ++ {0.0} {} {5.HD21} 0.90419 0.07826 0.15000 ++ {0.0} {} 0.0 221.9630 0 {} 0
169 {5.HB1} 1.69659 0.05624 0.12028 ++ {0.0} {} {5.HD21} 0.90724 0.13003 0.20766 ++ {0.0} {} 0.0 552.9260 0 {} 0
170 {3.HZ} 7.57617 0.01950 0.04351 ++ {0.0} {} {3.HD1} 7.31230 0.07322 0.14144 ++ {0.0} {} 0.0 284.3810 0 {} 0
171 {3.HD1} 7.28857 0.02670 0.06155 ++ {0.0} {} {3.HE1} 7.66290 0.10975 0.21117 ++ {0.0} {} 0.0 481.3380 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 . . 6009.615 Hz . . . 2350.76 . . 30451 3
2 . . C 13 C . . 11319.654 Hz . . . 4401.52 . . 30451 3
stop_
save_