Content for NMR-STAR saveframe, "spectral_peak_list_4"
save_spectral_peak_list_4
_Spectral_peak_list.Sf_category spectral_peak_list
_Spectral_peak_list.Sf_framecode spectral_peak_list_4
_Spectral_peak_list.Entry_ID 30408
_Spectral_peak_list.ID 4
_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
;
0 {} 3.77855 0.00819 0.00933 ++ {0.0} {} {} 68.36266 1.06870 1.18184 ++ {0.0} {} 0.0 3.9315 -1 {} 0
1 {} 3.76591 0.00646 0.00695 ++ {0.0} {} {} 68.39770 1.13855 1.22492 ++ {0.0} {} 0.0 3.8038 -1 {} 0
2 {} 3.59223 0.00843 0.01179 ++ {0.0} {} {} 68.07343 0.85460 1.22651 ++ {0.0} {} 0.0 6.2237 -1 {} 0
3 {9.HA} 4.01814 0.01993 0.02019 ++ {0.0} {} {9.CA} 57.79965 1.26499 1.28915 ++ {0.0} {} 0.0 3.5837 0 {} 0
4 {} 4.18768 0.01114 0.00812 ++ {0.0} {} {} 61.48946 1.10232 0.74007 ++ {0.0} {} 0.0 2.6458 -1 {} 0
5 {} 4.29598 0.00048 0.00068 ++ {0.0} {} {} 60.81266 1.19765 0.07501 ++ {0.0} {} 0.0 1.8145 -1 {} 0
6 {16.HA} 4.04000 0.00298 0.01401 ++ {0.0} {} {16.CA} 61.04000 1.24589 1.75379 ++ {0.0} {} 0.0 2.1687 0 {} 0
7 {12.HA} 4.07016 0.01313 0.01345 ++ {0.0} {} {12.CA} 57.68395 0.78761 1.52740 ++ {0.0} {} 0.0 2.6236 0 {} 0
8 {2.HA} 4.04122 0.00357 0.00918 ++ {0.0} {} {2.CA} 57.81673 1.33178 1.14907 ++ {0.0} {} 0.0 2.2079 0 {} 0
9 {11.Ha} 3.99528 0.01369 0.01956 ++ {0.0} {} {11.Ca} 58.96753 0.74877 1.06967 ++ {0.0} {} 0.0 2.6159 0 {} 0
10 {6.HA} 4.01604 0.00768 0.01453 ++ {0.0} {} {6.CA} 58.91649 1.53341 1.24496 ++ {0.0} {} 0.0 2.4288 0 {} 0
11 {13.Ha} 3.94820 0.00268 0.01498 ++ {0.0} {} {13.Ca} 58.97851 0.40750 1.26818 ++ {0.0} {} 0.0 2.1073 0 {} 0
12 {15.Ha} 3.95949 0.00533 0.00978 ++ {0.0} {} {15.Ca} 57.67041 1.20698 1.17745 ++ {0.0} {} 0.0 2.3722 0 {} 0
13 {4.HA} 4.14000 0.00067 0.01496 ++ {0.0} {} {4.CA} 57.41000 1.37298 0.93338 ++ {0.0} {} 0.0 1.7965 0 {} 0
14 {} 4.08416 0.01369 0.01956 ++ {0.0} {} {} 54.92466 0.95227 1.28977 ++ {0.0} {} 0.0 5.4451 -1 {} 0
15 {} 4.05964 0.00821 0.01373 ++ {0.0} {} {} 55.06645 0.87572 1.80438 ++ {0.0} {} 0.0 4.7094 -1 {} 0
16 {6.HA} 4.09840 0.01439 0.01348 ++ {0.0} {} {6.CA} 57.63486 0.85288 1.46934 ++ {0.0} {} 0.0 3.3858 0 {} 0
17 {19.Ha} 4.08556 0.00794 0.01213 ++ {0.0} {} {19.CA} 57.61801 1.00221 1.74461 ++ {0.0} {} 0.0 2.3358 0 {} 0
18 {17.HA} 4.30993 0.00093 0.00523 ++ {0.0} {} {17.CA} 51.85049 0.90504 0.23914 ++ {0.0} {} 0.0 1.8404 0 {} 0
19 {3.HA} 4.21000 0.00319 0.00716 ++ {0.0} {} {3.CA} 53.09000 0.97731 0.32378 ++ {0.0} {} 0.0 1.8963 0 {} 0
20 {} 2.79059 0.00230 0.00329 ++ {0.0} {} {} 57.47130 1.08379 0.35579 ++ {0.0} {} 0.0 2.1028 -1 {} 0
21 {} 2.77126 0.00290 0.00414 ++ {0.0} {} {} 57.54305 1.22240 0.50340 ++ {0.0} {} 0.0 2.2134 -1 {} 0
22 {} 3.17047 0.00821 0.01173 ++ {0.0} {} {} 56.03605 1.02550 0.45709 ++ {0.0} {} 0.0 2.2617 -1 {} 0
23 {} 3.15598 0.01345 0.01642 ++ {0.0} {} {} 55.94875 1.29983 1.94352 ++ {0.0} {} 0.0 6.4668 -1 {} 0
24 {} 3.32910 0.00772 0.00377 ++ {0.0} {} {} 51.86975 1.01686 0.49579 ++ {0.0} {} 0.0 2.3242 -1 {} 0
25 {} 3.31094 0.00483 0.01068 ++ {0.0} {} {} 51.80779 0.87597 2.23429 ++ {0.0} {} 0.0 37.6612 -1 {} 0
26 {1.HD2} 3.37787 0.04148 0.02311 ++ {0.0} {} {1.CD} 49.49343 0.85511 1.50129 ++ {0.0} {} 0.0 5.8405 -1 {} 0
27 {1.HD2} 3.36068 0.00537 0.03019 ++ {0.0} {} {1.CD} 49.29629 1.07487 1.63522 ++ {0.0} {} 0.0 1.9714 0 {} 0
28 {4.HD1} 3.17231 0.04348 0.02319 ++ {0.0} {} {4.CD} 43.77667 0.96966 0.90042 ++ {0.0} {} 0.0 4.0551 -1 {} 0
29 {4.HD2} 3.18097 0.01369 0.01956 ++ {0.0} {} {4.CD} 43.36655 1.19691 0.77319 ++ {0.0} {} 0.0 2.5962 0 {} 0
30 {5.HB2} 2.81195 0.00821 0.01914 ++ {0.0} {} {5.CB} 38.28597 0.97740 0.71777 ++ {0.0} {} 0.0 16.7403 0 {} 0
31 {19.HE2} 2.96237 0.01917 0.01497 ++ {0.0} {} {19.CE} 41.99483 0.91969 2.46120 ++ {0.0} {} 0.0 26.5404 0 {} 0
32 {6.HE2} 2.92035 0.01369 0.01420 ++ {0.0} {} {6.CE} 41.90952 0.98025 2.12040 ++ {0.0} {} 0.0 21.7771 0 {} 0
33 {} 2.80691 0.00535 0.01386 ++ {0.0} {} {} 41.92741 0.87849 2.35317 ++ {0.0} {} 0.0 2.4578 -1 {} 0
34 {} 1.63184 0.00320 0.00456 ++ {0.0} {} {} 41.83654 1.04195 0.27032 ++ {0.0} {} 0.0 2.0196 -1 {} 0
35 {} 3.22176 0.00179 0.00256 ++ {0.0} {} {} 39.72733 1.01436 0.24598 ++ {0.0} {} 0.0 2.0001 -1 {} 0
36 {18.HB1} 3.19767 0.00437 0.00625 ++ {0.0} {} {18.CB} 39.32897 1.05026 0.60168 ++ {0.0} {} 0.0 2.4632 0 {} 0
37 {5.HB1} 2.86557 0.00410 0.00586 ++ {0.0} {} {5.CB} 38.22242 1.09417 0.48298 ++ {0.0} {} 0.0 2.2554 0 {} 0
38 {18.HB2} 2.98418 0.00278 0.01198 ++ {0.0} {} {18.CB} 39.46043 0.97361 0.81804 ++ {0.0} {} 0.0 2.1495 0 {} 0
39 {} 3.00283 0.00529 0.00756 ++ {0.0} {} {} 41.49998 1.12279 0.62931 ++ {0.0} {} 0.0 2.4420 -1 {} 0
40 {} 2.07007 0.00191 0.00273 ++ {0.0} {} {} 32.95693 1.40026 0.27940 ++ {0.0} {} 0.0 1.9524 0 {} 0
41 {1.HB2} 2.45312 0.01917 0.02738 ++ {0.0} {} {1.CG} 32.41000 0.92277 1.05053 ++ {0.0} {} 0.0 4.0802 0 {} 0
42 {} 2.58488 0.00821 0.01173 ++ {0.0} {} {} 32.37232 1.05702 0.83120 ++ {0.0} {} 0.0 2.8965 -1 {} 0
43 {} 2.47236 0.00319 0.00455 ++ {0.0} {} {} 31.31563 1.23114 0.37036 ++ {0.0} {} 0.0 2.0688 -1 {} 0
44 {2.HB2} 2.44984 0.00160 0.00229 ++ {0.0} {} {2.CB} 32.56710 0.92801 0.14921 ++ {0.0} {} 0.0 1.9113 -1 {} 0
45 {} 2.18095 0.00551 0.00035 ++ {0.0} {} {} 32.82710 0.93996 0.05962 ++ {0.0} {} 0.0 1.8152 -1 {} 0
46 {2.HB1} 2.03887 0.00545 0.00779 ++ {0.0} {} {2.CB} 32.46478 0.82563 1.17947 ++ {0.0} {} 0.0 2.7214 0 {} 0
47 {2.HB2} 1.96272 0.01369 0.01956 ++ {0.0} {} {2.CB} 32.52817 1.43314 1.07788 ++ {0.0} {} 0.0 2.8170 -1 {} 0
48 {14.HG} 1.78870 0.01369 0.01182 ++ {0.0} {} {14.CG} 26.82685 1.32300 0.96809 ++ {0.0} {} 0.0 3.0559 0 {} 0
49 {19.HB2} 1.92457 0.01369 0.01956 ++ {0.0} {} {19.CB} 32.29662 1.20793 0.94857 ++ {0.0} {} 0.0 2.8939 0 {} 0
50 {1.HB1} 2.00971 0.01369 0.01956 ++ {0.0} {} {1.CB} 32.45621 0.62970 0.89958 ++ {0.0} {} 0.0 2.4136 0 {} 0
51 {} 1.93263 0.00491 0.01059 ++ {0.0} {} {} 32.45813 1.41818 1.22604 ++ {0.0} {} 0.0 2.4684 -1 {} 0
52 {} 1.91557 0.01369 0.00938 ++ {0.0} {} {} 32.43359 1.10860 1.27511 ++ {0.0} {} 0.0 3.3357 -1 {} 0
53 {} 1.89484 0.01369 0.01186 ++ {0.0} {} {} 32.54624 1.32361 1.31108 ++ {0.0} {} 0.0 3.4823 -1 {} 0
54 {} 1.88315 0.00841 0.01405 ++ {0.0} {} {} 32.51367 1.47327 1.56561 ++ {0.0} {} 0.0 2.3019 -1 {} 0
55 {} 1.19845 0.00287 0.00410 ++ {0.0} {} {} 34.01004 1.03123 0.44386 ++ {0.0} {} 0.0 2.2396 -1 {} 0
56 {} 1.16258 0.01193 0.01295 ++ {0.0} {} {} 33.64671 0.89140 1.00727 ++ {0.0} {} 0.0 4.0405 -1 {} 0
57 {} 1.52126 0.00774 0.01665 ++ {0.0} {} {} 32.50216 1.17449 2.29979 ++ {0.0} {} 0.0 11.5098 -1 {} 0
58 {} 1.22189 0.01369 0.01956 ++ {0.0} {} {} 31.10089 1.83118 2.38634 ++ {0.0} {} 0.0 7.7320 -1 {} 0
59 {} 1.19112 0.02346 0.03863 ++ {0.0} {} {} 31.45825 1.38720 2.70234 ++ {0.0} {} 0.0 23.7465 -1 {} 0
60 {} 1.71637 0.01917 0.02738 ++ {0.0} {} {} 29.46385 1.31505 1.91054 ++ {0.0} {} 0.0 5.0290 -1 {} 0
61 {13.HG1} 1.67083 0.01369 0.02655 ++ {0.0} {} {13.CG} 29.24115 1.16976 1.35723 ++ {0.0} {} 0.0 5.9738 0 {} 0
62 {} 1.65817 0.00821 0.01173 ++ {0.0} {} {} 29.37368 1.25287 1.82906 ++ {0.0} {} 0.0 5.4701 0 {} 0
63 {} 1.64728 0.00821 0.01173 ++ {0.0} {} {} 29.23674 1.18704 1.36516 ++ {0.0} {} 0.0 4.1359 -1 {} 0
64 {} 3.24429 0.00626 0.00033 ++ {0.0} {} {} 27.08119 1.46717 0.07687 ++ {0.0} {} 0.0 1.8049 -1 {} 0
65 {} 2.04149 0.00350 0.00499 ++ {0.0} {} {} 27.00576 1.38928 0.60593 ++ {0.0} {} 0.0 2.2478 -1 {} 0
66 {1.HG2} 2.01721 0.00731 0.01044 ++ {0.0} {} {1.CG} 26.43000 0.79425 0.56551 ++ {0.0} {} 0.0 2.7292 0 {} 0
67 {1.HG2} 2.00131 0.00543 0.00776 ++ {0.0} {} {1.CG} 26.43000 1.02277 0.71072 ++ {0.0} {} 0.0 2.6935 0 {} 0
68 {} 1.79676 0.00258 0.00368 ++ {0.0} {} {} 27.26397 0.91778 0.13005 ++ {0.0} {} 0.0 1.8917 -1 {} 0
69 {2.HE1} 2.07292 0.00535 0.01076 ++ {0.0} {} {2.CE} 16.92592 0.94389 2.02617 ++ {0.0} {} 0.0 17.1414 0 {} 0
70 {} 1.24358 0.00927 0.00994 ++ {0.0} {} {} 27.59370 1.00587 1.10380 ++ {0.0} {} 0.0 3.8944 -1 {} 0
71 {3.HB1} 1.41591 0.01235 0.01713 ++ {0.0} {} {3.CB} 18.93165 1.10845 2.14332 ++ {0.0} {} 0.0 4.2440 0 {} 0
72 {} 1.42498 0.00061 0.00087 ++ {0.0} {} {} 15.39994 0.11074 0.15820 ++ {0.0} {} 0.0 1.8500 -1 {} 0
73 {12.HD11} 0.95292 0.03012 0.03213 ++ {0.0} {} {12.CD1} 24.63521 0.99323 0.92145 ++ {0.0} {} 0.0 5.0577 0 {} 0
74 {8.HD11} 0.92133 0.01369 0.02265 ++ {0.0} {} {8.CD1} 24.81002 1.91245 1.31213 ++ {0.0} {} 0.0 7.6135 0 {} 0
75 {14.HD21} 0.87277 0.01369 0.01956 ++ {0.0} {} {14.CD2} 24.21336 1.65873 1.42636 ++ {0.0} {} 0.0 7.7459 0 {} 0
76 {8.HD21} 0.87122 0.02896 0.01856 ++ {0.0} {} {8.CD2} 23.77666 2.32833 1.28323 ++ {0.0} {} 0.0 7.5816 0 {} 0
77 {12.HD21} 0.90153 0.01369 0.02582 ++ {0.0} {} {12.CD2} 24.34074 0.90806 0.57576 ++ {0.0} {} 0.0 4.8290 0 {} 0
78 {16.HG21} 0.79102 0.01369 0.03143 ++ {0.0} {} {16.CG2} 17.90489 0.87226 1.67415 ++ {0.0} {} 0.0 4.6372 0 {} 0
79 {16.HG21} 0.78417 0.01119 0.00969 ++ {0.0} {} {16.CG2} 17.86061 0.99765 0.78334 ++ {0.0} {} 0.0 2.8937 -1 {} 0
80 {16.HD11} 0.81036 0.00821 0.01173 ++ {0.0} {} {16.CD1} 13.73400 0.96273 0.78942 ++ {0.0} {} 0.0 2.9790 -1 {} 0
81 {16.HD11} 0.79846 0.01402 0.03982 ++ {0.0} {} {16.CD1} 13.85331 1.08541 1.48849 ++ {0.0} {} 0.0 4.0181 0 {} 0
82 {16.HD11} 0.78475 0.00723 0.00312 ++ {0.0} {} {16.CD1} 13.80936 0.71918 1.02739 ++ {0.0} {} 0.0 2.2409 -1 {} 0
83 {} 0.77337 0.00968 0.01394 ++ {0.0} {} {} 15.39163 1.02439 1.47405 ++ {0.0} {} 0.0 6.2655 -1 {} 0
84 {7.HA} 4.05333 0.01369 0.01956 ++ {0.0} {} {7.CA} 57.81556 0.74877 1.06967 ++ {0.0} {} 0.0 2.6159 0 {} 0
85 {} 3.93265 0.00533 0.00762 ++ {0.0} {} {} 59.25996 1.20698 0.62540 ++ {0.0} {} 0.0 2.3722 -1 {} 0
86 {8.HA} 3.99214 0.00821 0.01173 ++ {0.0} {} {8.HN} 57.73508 0.87572 1.42668 ++ {0.0} {} 0.0 4.7094 0 {} 0
87 {14.HA} 4.18000 0.00794 0.01184 ++ {0.0} {} {14.CA} 56.60000 1.00221 1.02474 ++ {0.0} {} 0.0 2.3358 0 {} 0
88 {2.HA} 4.37071 0.00821 0.01173 ++ {0.0} {} {2.CA} 56.31199 1.12241 2.54243 ++ {0.0} {} 0.0 18.7204 0 {} 0
89 {} 4.52720 0.00730 0.01330 ++ {0.0} {} {} 64.70293 1.03771 2.38935 ++ {0.0} {} 0.0 17.7200 0 {} 0
90 {1.HA} 4.39961 0.00873 0.01247 ++ {0.0} {} {1.CA} 62.07274 0.34959 0.49942 ++ {0.0} {} 0.0 2.5508 0 {} 0
91 {} 0.83328 0.00191 0.00273 ++ {0.0} {} {} 13.47326 1.37483 0.37667 ++ {0.0} {} 0.0 1.6293 -1 {} 0
92 {} 0.93067 0.01369 0.01956 ++ {0.0} {} {} 20.97568 1.91245 2.94997 ++ {0.0} {} 0.0 7.6135 -1 {} 0
93 {4.HG1} 1.68856 0.01917 0.02738 ++ {0.0} {} {4.CG} 29.22375 1.31505 1.21891 ++ {0.0} {} 0.0 5.0290 0 {} 0
94 {} 1.78509 0.00173 0.00247 ++ {0.0} {} {} 27.53670 0.30409 0.43441 ++ {0.0} {} 0.0 1.5311 -1 {} 0
95 {17.HB1} 1.31592 0.00363 0.02006 ++ {0.0} {} {17.CB} 19.51618 0.38672 2.07420 ++ {0.0} {} 0.0 1.6769 0 {} 0
96 {} 1.35553 0.00144 0.01198 ++ {0.0} {} {} 25.16356 1.31173 1.66449 ++ {0.0} {} 0.0 1.5973 -1 {} 0
97 {} 1.58326 0.00132 0.01002 ++ {0.0} {} {} 12.76829 0.74875 1.24106 ++ {0.0} {} 0.0 1.5234 -1 {} 0
98 {} 2.13684 0.00720 0.00254 ++ {0.0} {} {} 11.67466 1.26509 0.44598 ++ {0.0} {} 0.0 1.7070 0 {} 0
99 {} 7.31561 0.01369 0.01956 ++ {0.0} {} {} 131.64386 0.93272 1.38083 ++ {0.0} {} 0.0 5.4126 -1 {} 0
100 {18.HD1} 7.30472 0.01369 0.02684 ++ {0.0} {} {18.CD1} 132.00203 0.98391 1.52929 ++ {0.0} {} 0.0 7.2224 0 {} 0
101 {18.HE2} 7.27415 0.01539 0.01956 ++ {0.0} {} {18.CE2} 130.87419 1.97682 1.40165 ++ {0.0} {} 0.0 3.7192 0 {} 0
102 {18.HE1} 7.26282 0.01369 0.01956 ++ {0.0} {} {18.CE1} 130.83594 1.04014 1.43208 ++ {0.0} {} 0.0 4.5126 0 {} 0
103 {18.HZ} 7.15573 0.01179 0.01088 ++ {0.0} {} {18.CZ} 129.02376 0.80934 1.16024 ++ {0.0} {} 0.0 2.2086 0 {} 0
104 {} 7.20684 0.00159 0.00577 ++ {0.0} {} {} 128.58788 0.87436 0.18381 ++ {0.0} {} 0.0 1.4945 -1 {} 0
105 {} 7.16179 0.00879 0.01256 ++ {0.0} {} {} 129.25137 1.10501 0.77593 ++ {0.0} {} 0.0 2.1669 -1 {} 0
106 {18.HD2} 7.32181 0.01369 0.01956 ++ {0.0} {} {18.CD2} 132.09476 0.93272 1.38083 ++ {0.0} {} 0.0 5.4126 0 {} 0
107 {} 7.15123 0.00042 0.00184 ++ {0.0} {} {} 130.81989 1.22531 0.21709 ++ {0.0} {} 0.0 1.4570 -1 {} 0
108 {13.HD2} 3.15630 0.04348 0.01475 ++ {0.0} {} {13.CD} 43.31250 0.96966 1.09874 ++ {0.0} {} 0.0 4.0551 0 {} 0
109 {13.HD1} 3.14200 0.04348 0.01474 ++ {0.0} {} {13.CD} 43.75694 0.96966 1.09874 ++ {0.0} {} 0.0 4.0551 -1 {} 0
110 {13.HB1} 1.94549 0.00506 0.01775 ++ {0.0} {} {13.CB} 30.51978 0.61453 1.40324 ++ {0.0} {} 0.0 -1.4695 0 {} 0
111 {4.HB1} 1.87625 0.00142 0.01800 ++ {0.0} {} {4.CB} 29.92583 0.86563 1.63152 ++ {0.0} {} 0.0 -1.3086 0 {} 0
112 {arg?HG} 1.54403 0.01512 0.01956 ++ {0.0} {} {} 25.58485 0.88954 0.99472 ++ {0.0} {} 0.0 -2.7020 -1 {} 0
113 {arg?HG} 1.51340 0.01656 0.01656 ++ {0.0} {} {} 25.58303 0.90730 0.90731 ++ {0.0} {} 0.0 -2.3825 -1 {} 0
114 {} 1.18620 0.01310 0.02219 ++ {0.0} {} {} 24.26871 0.78662 1.30368 ++ {0.0} {} 0.0 6.7925 -1 {} 0
115 {} 1.41504 0.01238 0.01806 ++ {0.0} {} {} 19.36255 1.18272 1.79449 ++ {0.0} {} 0.0 3.8598 -1 {} 0
116 {} 1.31918 0.01238 0.01806 ++ {0.0} {} {} 19.87876 1.18272 1.79449 ++ {0.0} {} 0.0 3.8598 -1 {} 0
117 {18.HA} 4.56571 0.01082 0.01545 ++ {0.0} {} {18.CA} 57.77375 0.58223 0.48414 ++ {0.0} {} 0.0 2.5487 0 {} 0
118 {5.HA} 4.55000 0.01216 0.01738 ++ {0.0} {} {5.CA} 54.55000 1.17590 0.73111 ++ {0.0} {} 0.0 1.6323 0 {} 0
119 {} 4.37489 0.01121 0.00800 ++ {0.0} {} {} 56.68061 0.90296 0.55106 ++ {0.0} {} 0.0 2.0236 -1 {} 0
120 {} 4.39017 0.00491 0.00701 ++ {0.0} {} {} 56.70242 1.54946 0.70928 ++ {0.0} {} 0.0 1.8235 -1 {} 0
121 {} 1.78560 0.01075 0.01536 ++ {0.0} {} {} 41.85331 0.90548 1.29354 ++ {0.0} {} 0.0 1.5320 0 {} 0
122 {} 1.81065 0.01558 0.01398 ++ {0.0} {} {} 41.94107 1.20727 0.97478 ++ {0.0} {} 0.0 1.5092 0 {} 0
123 {} 1.82007 0.01483 0.01120 ++ {0.0} {} {} 41.96309 0.97508 0.52352 ++ {0.0} {} 0.0 1.2301 0 {} 0
124 {} 1.85345 0.00102 0.00145 ++ {0.0} {} {} 42.23741 0.58813 0.06430 ++ {0.0} {} 0.0 0.9519 -1 {} 0
125 {} 1.63541 0.00821 0.01173 ++ {0.0} {} {} 29.47099 1.18704 1.36516 ++ {0.0} {} 0.0 4.1359 -1 {} 0
126 {15.HE2} 2.94943 0.01917 0.01504 ++ {0.0} {} {15.CE} 42.06072 0.91969 2.65878 ++ {0.0} {} 0.0 26.5404 0 {} 0
127 {10.HE2} 2.90949 0.01369 0.01571 ++ {0.0} {} {10.CE} 41.88586 0.98025 2.38388 ++ {0.0} {} 0.0 21.7771 0 {} 0
128 {7.HE2} 2.93330 0.01369 0.01214 ++ {0.0} {} {7.CE} 42.02310 0.98025 2.05445 ++ {0.0} {} 0.0 21.7771 0 {} 0
129 {} 1.38729 0.00848 0.01212 ++ {0.0} {} {} 22.70191 0.93825 0.43176 ++ {0.0} {} 0.0 1.1688 -1 {} 0
130 {} 1.33011 0.01017 0.01452 ++ {0.0} {} {} 24.78489 0.64394 0.91992 ++ {0.0} {} 0.0 1.2509 -1 {} 0
131 {} 1.34163 0.01065 0.02875 ++ {0.0} {} {} 24.59029 1.87819 1.24669 ++ {0.0} {} 0.0 1.6769 0 {} 0
132 {} 1.44522 0.01471 0.00827 ++ {0.0} {} {} 25.10707 1.20928 0.72651 ++ {0.0} {} 0.0 -1.7027 -1 {} 0
133 {16.HG12} 1.52249 0.00821 0.02413 ++ {0.0} {} {16.CG1} 25.27623 0.86428 0.81265 ++ {0.0} {} 0.0 -1.9646 0 {} 0
134 {} 1.41316 0.00821 0.01173 ++ {0.0} {} {} 25.59350 0.99696 0.67313 ++ {0.0} {} 0.0 -1.7984 -1 {} 0
135 {} 1.91008 0.01369 0.01107 ++ {0.0} {} {} 32.43359 1.10860 1.61310 ++ {0.0} {} 0.0 3.3357 -1 {} 0
136 {} 1.79716 0.01369 0.01956 ++ {0.0} {} {} 31.39972 1.47327 1.14664 ++ {0.0} {} 0.0 2.3019 -1 {} 0
137 {10.HA} 4.03101 0.01369 0.02172 ++ {0.0} {} {10.CA} 58.95830 0.95227 0.91416 ++ {0.0} {} 0.0 5.4451 0 {} 0
138 {2.HG1} 2.59471 0.00694 0.03591 ++ {0.0} {} {2.CG} 31.90772 1.24362 1.33653 ++ {0.0} {} 0.0 -1.1276 0 {} 0
139 {1.HA} 4.04796 0.00817 0.01167 ++ {0.0} {} {1.Ca} 61.37681 0.88096 0.48182 ++ {0.0} {} 0.0 2.0495 -1 {} 0
140 {16.HB} 1.93309 0.00780 0.00588 ++ {0.0} {} {16.CB} 38.20560 1.11742 0.84250 ++ {0.0} {} 0.0 1.2237 0 {} 0
141 {4.HB2} 1.85259 0.00670 0.01817 ++ {0.0} {} {4.CB} 30.01868 0.73070 1.16922 ++ {0.0} {} 0.0 -0.9759 0 {} 0
142 {13.HB2} 1.90318 0.00756 0.01349 ++ {0.0} {} {13.CB} 32.41077 1.16182 0.95697 ++ {0.0} {} 0.0 -1.2962 0 {} 0
143 {} 0.95679 0.01311 0.01553 ++ {0.0} {} {} 21.06056 1.92135 1.11315 ++ {0.0} {} 0.0 4.7253 -1 {} 0
144 {} 1.43951 0.01387 0.00609 ++ {0.0} {} {} 24.80828 1.15455 0.53213 ++ {0.0} {} 0.0 -1.6984 -1 {} 0
145 {10.HG2} 1.43852 0.00900 0.01928 ++ {0.0} {} {10.CG} 25.04364 1.06489 1.02503 ++ {0.0} {} 0.0 -2.5197 0 {} 0
146 {6.HG2} 1.41174 0.00900 0.03506 ++ {0.0} {} {6.CG} 25.10194 1.06489 1.02503 ++ {0.0} {} 0.0 -2.5197 0 {} 0
147 {7.HG2} 1.53833 0.01506 0.02151 ++ {0.0} {} {7.CG} 25.25577 1.04122 1.09751 ++ {0.0} {} 0.0 -2.7634 0 {} 0
148 {11.HE2} 2.89530 0.01506 0.02151 ++ {0.0} {} {11.CE} 41.82971 0.84864 1.40002 ++ {0.0} {} 0.0 -18.2193 0 {} 0
149 {6.HB2} 1.84186 0.01152 0.02023 ++ {0.0} {} {6.CB} 32.41331 0.75300 0.85180 ++ {0.0} {} 0.0 -1.3758 0 {} 0
150 {6.HD2} 1.66793 0.02055 0.03043 ++ {0.0} {} {6.CD} 29.24582 2.13982 1.38278 ++ {0.0} {} 0.0 -1.8088 0 {} 0
151 {7.HB2} 1.77497 0.00748 0.00648 ++ {0.0} {} {7.CB} 33.77242 0.76721 0.28422 ++ {0.0} {} 0.0 -1.2833 -1 {} 0
152 {11.HB2} 1.86771 0.02026 0.02995 ++ {0.0} {} {11.CB} 32.37948 1.10049 0.93719 ++ {0.0} {} 0.0 -1.3604 0 {} 0
153 {7.HB1} 1.82461 0.02055 0.01903 ++ {0.0} {} {7.CB} 32.43905 2.13982 0.76215 ++ {0.0} {} 0.0 -1.8088 0 {} 0
154 {} 1.65454 0.01369 0.01956 ++ {0.0} {} {} 33.77491 1.06697 0.89989 ++ {0.0} {} 0.0 -1.8081 0 {} 0
155 {7.HB2} 1.63516 0.00851 0.01118 ++ {0.0} {} {7.CB} 33.86814 1.24737 0.54860 ++ {0.0} {} 0.0 -1.3403 -1 {} 0
156 {7.HD2} 1.68131 0.01369 0.01761 ++ {0.0} {} {7.CD} 29.22213 1.16303 2.10984 ++ {0.0} {} 0.0 -6.5068 0 {} 0
157 {10.HB2} 1.98665 0.00904 0.02551 ++ {0.0} {} {10.CB} 32.49848 0.96121 0.88736 ++ {0.0} {} 0.0 -2.4549 0 {} 0
158 {10.HD2} 1.63016 0.01369 0.01956 ++ {0.0} {} {10.CD} 29.18328 1.16303 2.28933 ++ {0.0} {} 0.0 -6.5068 0 {} 0
159 {} 0.93178 0.01585 0.01430 ++ {0.0} {} {} 24.75082 0.77318 0.69853 ++ {0.0} {} 0.0 3.3777 -1 {} 0
160 {14.HD21} 0.90069 0.01585 0.03882 ++ {0.0} {} {14.CD1} 25.16353 0.77318 1.14707 ++ {0.0} {} 0.0 3.3777 0 {} 0
161 {14.HB2} 1.59479 0.01550 0.00816 ++ {0.0} {} {14.CB} 41.64934 0.79961 0.38662 ++ {0.0} {} 0.0 -1.2505 -1 {} 0
162 {14.HB2} 1.59712 0.00443 0.00633 ++ {0.0} {} {14.CB} 41.75254 0.66190 0.74843 ++ {0.0} {} 0.0 -1.4357 0 {} 0
163 {6.HB1} 1.88999 0.01369 0.01956 ++ {0.0} {} {6.C} 32.32588 0.83223 0.78299 ++ {0.0} {} 0.0 -4.3711 0 {} 0
164 {9.HD21} 0.84237 0.01441 0.03920 ++ {0.0} {} {9.CD2} 24.44682 0.70289 1.41696 ++ {0.0} {} 0.0 3.3777 0 {} 0
165 {9.HD11} 0.88944 0.03012 0.04303 ++ {0.0} {} {9.CD1} 24.69590 1.48275 1.16640 ++ {0.0} {} 0.0 5.5051 0 {} 0
166 {8.HG} 1.77486 0.01015 0.00944 ++ {0.0} {} {8.CG} 26.82316 0.72474 1.13399 ++ {0.0} {} 0.0 2.6164 0 {} 0
167 {12.HB2} 1.62870 0.00714 0.01270 ++ {0.0} {} {12.CB} 41.54205 0.66322 0.39533 ++ {0.0} {} 0.0 -1.4554 0 {} 0
168 {8.HB1} 1.64419 0.00460 0.00657 ++ {0.0} {} {8.CB} 42.27574 0.55925 0.79893 ++ {0.0} {} 0.0 -1.2994 -1 {} 0
169 {8.HB2} 1.55725 0.00228 0.00325 ++ {0.0} {} {8.CB} 41.51522 0.34008 0.48583 ++ {0.0} {} 0.0 -1.4357 0 {} 0
170 {9.HG} 1.63659 0.00223 0.01245 ++ {0.0} {} {9.CG} 41.54235 1.18590 0.32491 ++ {0.0} {} 0.0 -1.1614 0 {} 0
171 {12.HG} 1.76318 0.00966 0.01380 ++ {0.0} {} {12.CG} 27.12694 0.95642 0.70822 ++ {0.0} {} 0.0 2.3525 0 {} 0
172 {19.HG1} 1.54832 0.01369 0.01956 ++ {0.0} {} {19.CG} 25.19489 0.94656 1.08117 ++ {0.0} {} 0.0 -2.7634 0 {} 0
173 {7.HG2} 1.38082 0.00277 0.02261 ++ {0.0} {} {7.CG} 25.10790 0.83656 1.00583 ++ {0.0} {} 0.0 -1.5699 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 1H 2 . 8012.820 Hz . . . 2345.05 . . 30408 4
2 . . C 13 13C 1 . 20831.980 Hz . . . 9379.65 . . 30408 4
stop_
save_