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 30509
_Spectral_peak_list.ID 1
_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 .
_Spectral_peak_list.Chem_shift_reference_label .
_Spectral_peak_list.Experiment_ID 1
_Spectral_peak_list.Experiment_name '2D 1H-1H NOESY'
_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
;
Number # Position F1 Position F2 Assign F1 Assign F2 Height Volume Line Width F1 (Hz) Line Width F2 (Hz) Merit Details Fit Method Vol. Method
1 2 8.45341 3.73564 8ArgH 8ArgHa 22.31667 156.44383 30.53001 39.14554 1.00000 None parabolic box sum
2 3 8.43420 3.56181 11IleH 11IleHa 21.55582 150.50871 29.48775 37.14668 1.00000 None parabolic box sum
3 4 8.16509 3.83857 12LysH 12LysHa 25.31626 199.95643 18.82909 48.14344 1.00000 None parabolic box sum
4 5 8.07618 4.23934 10PheH 10PheHa 21.10649 146.76856 22.94245 35.46777 1.00000 None parabolic box sum
5 6 7.84359 4.22804 14PheH 14PheHa 33.22316 226.05952 49.51427 36.52010 1.00000 None parabolic box sum
6 7 7.80266 4.18288 16SerH 16SerHa 26.40227 188.36097 21.55449 51.96398 1.00000 None parabolic box sum
7 8 7.87464 3.85615 5ArgH 5ArgHa 11.77790 85.03870 97.28316 38.76495 1.00000 None parabolic box sum
8 9 7.91698 3.41298 4ValH 4ValHa 9.23875 61.70458 54.41188 33.18508 1.00000 None parabolic box sum
9 10 7.80617 3.75514 16SerH 16SerHb* 44.15659 360.57336 26.51948 115.60119 1.00000 None parabolic box sum
10 11 7.78527 3.85549 15IleH 15IleHa 38.58557 281.93155 41.81624 44.38869 1.00000 None parabolic box sum
11 12 7.63191 3.87202 9LysH 9LysHa 25.80755 173.27092 22.90742 36.27411 1.00000 None parabolic box sum
12 13 7.57586 3.69422 6IleH 6IleHa 7.15362 50.50116 78.07850 47.38612 1.00000 None parabolic box sum
13 14 7.88806 3.57778 7IleH 7IleHa 10.15123 74.06952 98.63985 44.74305 1.00000 None parabolic box sum
14 15 7.80527 4.63745 2TrpH 2TrpHa 62.50068 421.66537 23.42624 34.53758 1.00000 None parabolic box sum
15 16 7.84388 2.90772 14PheH 14PheHbb 28.85994 201.18012 21.50238 38.47553 1.00000 None parabolic box sum
16 17 7.84191 2.74272 14PheH 14PheHba 29.13742 206.56761 21.04535 39.36487 1.00000 None parabolic box sum
17 18 7.78689 1.91189 15IleH 15IleHb 27.70636 209.05589 31.69692 42.47025 1.00000 None parabolic box sum
18 19 7.79083 0.82926 15IleH 15IleHg2* 34.77554 240.06004 36.21487 35.25748 1.00000 None parabolic box sum
19 22 8.43309 8.16818 11IleH 12LysH 12.91794 91.67318 22.86540 91.90447 1.00000 None parabolic box sum
20 23 8.43094 8.07807 11IleH 10PheH 12.87937 93.41076 27.88573 91.85760 1.00000 None parabolic box sum
21 24 8.34843 1.05876 3AlaH 3AlaHb* 11.76259 84.70525 68.95555 37.28989 1.00000 None parabolic box sum
22 25 8.35151 3.75501 3AlaH 3AlaHa 5.93586 41.37525 131.43974 41.90731 1.00000 None parabolic box sum
23 26 8.45378 7.88958 8ArgH 7IleH 9.23379 71.38616 22.43814 57.69222 1.00000 None parabolic box sum
24 27 8.45378 7.63521 8ArgH 9LysH 11.87922 86.51797 26.91429 43.00953 1.00000 None parabolic box sum
25 28 8.16464 7.81722 12LysH 13GlyH 12.56074 94.46102 19.68361 48.61391 1.00000 None parabolic box sum
26 29 8.07501 7.63335 10PheH 9LysH 11.69093 81.66418 23.60215 38.31706 1.00000 None parabolic box sum
27 30 8.16297 8.43443 12LysH 11IleH 15.16236 106.17314 18.10534 39.96769 1.00000 None parabolic box sum
28 31 8.07931 8.43443 10PheH 11IleH 12.41810 89.56872 24.46989 40.09391 1.00000 None parabolic box sum
29 32 7.81742 8.16424 13GlyH 12LysH 9.80957 66.03399 33.34558 38.04344 1.00000 None parabolic box sum
30 33 7.63205 8.45316 9LysH 8ArgH 12.84383 90.49015 23.14319 40.50181 1.00000 None parabolic box sum
31 34 7.63322 8.07762 9LysH 10PheH 12.40200 86.37494 23.94882 40.59534 1.00000 None parabolic box sum
32 35 7.88235 8.45299 7IleH 8ArgH 6.86114 46.46351 53.29612 37.53114 1.00000 None parabolic box sum
33 36 7.88463 7.59091 7IleH 6IleH 5.73422 44.63372 42.05298 63.90964 1.00000 None parabolic box sum
34 37 7.57380 7.88567 6IleH 7IleH 4.94535 39.80325 64.09448 66.79118 1.00000 None parabolic box sum
35 38 8.43136 4.23691 11IleH 10PheHa 9.32152 67.61825 21.08403 37.68467 1.00000 None parabolic box sum
36 39 8.45038 3.85984 8ArgH 5ArgHa 11.02739 81.50347 31.76258 41.27342 1.00000 None parabolic box sum
37 40 8.16370 4.23587 12LysH 10PheHa 4.48862 32.18575 104.91145 35.65614 1.00000 None parabolic box sum
38 41 8.07678 3.87022 10PheH 9LysHa 10.02460 68.60749 25.09445 36.23541 1.00000 None parabolic box sum
39 42 8.16326 3.73358 12LysH 8ArgHa 8.98167 65.78521 21.20428 50.18230 1.00000 None parabolic box sum
40 43 8.16499 3.55768 12LysH 11IleHa 10.29009 72.08439 21.02794 35.59679 1.00000 None parabolic box sum
41 44 8.07678 3.57324 10PheH 7IleHa 12.25203 83.23449 24.72618 37.70832 1.00000 None parabolic box sum
42 46 7.91958 3.75398 4ValH 3AlaHa 8.49470 63.30111 126.51785 67.79018 1.00000 None parabolic box sum
43 47 7.87817 3.41282 5ArgH 4ValHa 6.68072 43.38447 73.06849 30.94367 1.00000 None parabolic box sum
44 49 7.63118 3.69292 9LysH 6IleHa 11.90549 87.85757 57.38477 59.01677 1.00000 None parabolic box sum
45 50 7.63317 3.72975 9LysH 8ArgHa 11.32058 92.93686 25.45616 61.26420 1.00000 None parabolic box sum
46 51 10.61586 4.64312 2TrpHe1 2TrpHa 35.43644 235.89769 16.07648 35.45552 1.00000 None parabolic box sum
47 52 10.61564 7.31002 2TrpHe1 2TrpHd1 31.89714 218.49040 16.38934 53.94672 1.00000 None parabolic box sum
48 53 8.07649 3.12124 10PheH 10PheHb* 38.56570 285.20365 22.75225 45.96309 1.00000 None parabolic box sum
49 54 8.43252 3.12444 8ArgH 10PheHb* 20.45399 150.05810 23.26515 46.79653 1.00000 None parabolic box sum
50 55 7.78281 2.90833 15IleH 14PheHbb 16.31228 114.20305 63.37675 37.88464 1.00000 None parabolic box sum
51 56 7.78281 2.73992 15IleH 14PheHba 13.41516 96.44019 63.79359 39.35498 1.00000 None parabolic box sum
52 57 3.12203 4.24077 10PheHb* 10PheHa 41.82573 297.93880 32.62108 36.36442 1.00000 None parabolic box sum
53 58 4.23725 3.12183 10PheHa 10PheHb* 17.15153 124.68386 22.63200 45.99836 1.00000 None parabolic box sum
54 59 2.90181 4.22783 14PheHbb 14PheHa 41.13508 270.17359 26.93815 34.51178 1.00000 None parabolic box sum
55 60 2.74086 4.22635 14PheHba 14PheHa 42.55916 275.72454 24.80141 33.95143 1.00000 None parabolic box sum
56 61 4.22253 2.74147 14PheHa 14PheHba 13.84112 93.62437 17.87151 39.14296 1.00000 None parabolic box sum
57 62 4.22185 2.90715 14PheHa 14PheHbb 14.22512 94.54091 19.65105 38.17407 1.00000 None parabolic box sum
58 63 2.90214 2.74162 14PheHbb 14PheHba 68.11092 517.66758 27.23560 73.73086 1.00000 None parabolic box sum
59 64 2.74145 2.90642 14PheHba 14PheHbb 73.55221 515.93150 25.16161 40.00822 1.00000 None parabolic box sum
60 65 3.76836 4.17885 16SerHb* 16SerHa 69.21111 442.31371 27.19691 31.30362 1.00000 None parabolic box sum
61 66 4.17848 3.76909 16SerHa 16SerHb* 47.71301 350.74973 14.04850 41.88108 1.00000 None parabolic box sum
62 68 1.82339 3.87001 9LysHb* 9LysHa 67.28494 481.96076 65.50006 40.44300 1.00000 None parabolic box sum
63 69 1.53138 3.86844 9LysHd* 9LysHa 22.60781 152.84646 111.02282 38.50047 1.00000 None parabolic box sum
64 70 1.39553 3.86766 9LysHgb 9LysHa 16.96053 117.65829 167.54221 40.71436 1.00000 None parabolic box sum
65 71 1.26592 3.87079 9LysHga 9LysHa 14.84622 102.32113 58.74683 38.55337 1.00000 None parabolic box sum
66 72 3.87868 2.80384 9LysHa 9LysHe* 6.93230 43.57252 21.99583 29.75158 1.00000 None parabolic box sum
67 73 1.83007 2.80197 9LysHb* 9LysHe* 7.29741 37.36168 58.63378 25.15522 1.00000 None parabolic box sum
68 74 1.52984 2.80044 9LysHd* 9LysHe* 62.75147 429.72842 45.82193 33.25217 1.00000 None parabolic box sum
69 75 1.39768 2.80197 9LysHgb 9LysHe* 14.62861 88.91761 45.39381 31.26492 1.00000 None parabolic box sum
70 76 1.26476 2.80273 9LysHga 9LysHe* 21.78727 141.61178 52.30523 31.54230 1.00000 None parabolic box sum
71 77 3.86951 1.82575 9LysHa 9LysHb* 94.51340 771.02235 31.00316 72.33406 1.00000 None parabolic box sum
72 78 2.79806 1.81516 9LysHe* 9LysHb* 16.59417 100.04022 6.26150 37.27011 1.00000 None parabolic box sum
73 79 1.53073 1.82226 9LysHd* 9LysHb* 51.47140 411.68706 110.16271 66.82343 1.00000 None parabolic box sum
74 80 1.39780 1.82226 9LysHgb 9LysHb* 34.71856 272.07908 352.43840 63.47766 1.00000 None parabolic box sum
75 81 1.26875 1.82419 9LysHga 9LysHb* 28.92951 229.01016 443.97222 56.31865 1.00000 None parabolic box sum
76 82 3.87151 1.52676 9LysHa 9LysHd* 29.26803 240.64314 41.30774 130.90617 1.00000 None parabolic box sum
77 83 2.79957 1.53121 9LysHe* 9LysHd* 135.61975 1003.02029 18.18873 47.36892 1.00000 None parabolic box sum
78 84 1.82252 1.53418 9LysHb* 9LysHd* 37.35494 301.80052 83.53921 338.05123 1.00000 None parabolic box sum
79 85 1.26486 1.52906 9LysHga 9LysHd* 96.15187 724.73549 55.70613 46.04437 1.00000 None parabolic box sum
80 86 1.27236 1.40686 9LysHga 9LysHgb 70.97473 539.88129 196.36951 50.92155 1.00000 None parabolic box sum
81 87 1.39926 1.26648 9LysHgb 9LysHga 74.87098 582.41570 157.60600 59.27996 1.00000 None parabolic box sum
82 88 1.52880 1.26719 9LysHd* 9LysHga 95.31998 760.87711 38.62510 53.42615 1.00000 None parabolic box sum
83 89 1.82552 1.26719 9LysHb* 9LysHga 21.36193 160.16219 56.45878 52.31060 1.00000 None parabolic box sum
84 90 2.80046 1.26876 9LysHe* 9LysHga 36.73456 261.68796 19.55691 40.27442 1.00000 None parabolic box sum
85 91 2.79907 1.41282 9LysHe* 9LysHgb 31.92778 192.07821 7.21574 38.11988 1.00000 None parabolic box sum
86 93 3.87415 1.26727 9LysHa 9LysHga 18.68327 139.88128 22.12737 51.99409 1.00000 None parabolic box sum
87 95 1.77936 3.83878 12LysHb* 12LysHa 78.48215 607.21735 57.77410 46.89415 1.00000 None parabolic box sum
88 96 1.65912 3.83960 12LysHd* 12LysHa 8.87911 63.38235 510.29801 34.99515 1.00000 None parabolic box sum
89 97 1.43099 3.84125 12LysHgb 12LysHa 30.37032 228.99834 87.03639 44.38052 1.00000 None parabolic box sum
90 98 1.30745 3.83960 12LysHga 12LysHa 15.65922 124.56666 60.99404 49.11578 1.00000 None parabolic box sum
91 99 3.82869 2.81185 12LysHa 12LysHe* 6.44403 36.73756 22.76955 26.52407 1.00000 None parabolic box sum
92 100 1.77979 2.81185 (12Lys/9Lys)Hb* 12LysHe* 11.07197 61.58948 52.33145 25.11695 1.00000 None parabolic box sum
93 101 1.65821 2.80929 12LysHd* 12LysHe* 5.57754 34.05866 118.53602 26.77565 1.00000 None parabolic box sum
94 102 1.43041 2.80801 12LysHgb 12LysHe* 25.13621 158.70251 35.20056 31.51993 1.00000 None parabolic box sum
95 103 1.30115 2.81313 12LysHga 12LysHe* 20.14372 130.92585 59.23384 31.96890 1.00000 None parabolic box sum
96 104 3.82957 1.78015 12LysHa 12LysHb* 88.41346 650.86946 46.83593 46.22413 1.00000 None parabolic box sum
97 105 2.81208 1.78777 12LysHe* 12LysHb* 13.70253 78.95005 7.40659 32.32928 1.00000 None parabolic box sum
98 106 1.43357 1.78067 12LysHgb 12LysHb* 61.13224 497.37956 312.39268 61.79402 1.00000 None parabolic box sum
99 107 1.30713 1.77920 12LysHga 12LysHb* 33.85273 263.80359 411.74316 54.04671 1.00000 None parabolic box sum
100 108 1.30566 1.43428 12LysHga 12LysHgb 81.36317 623.30202 233.21722 59.74140 1.00000 None parabolic box sum
101 109 1.43210 1.30372 12LysHgb 12LysHga 73.06493 586.09497 133.13385 68.55093 1.00000 None parabolic box sum
102 110 1.78496 1.31108 12LysHb* 12LysHga 28.17106 225.84045 33.68064 407.79383 1.00000 None parabolic box sum
103 111 1.77908 1.43605 12LysHb* 12LysHgb 55.88132 434.03317 64.26384 60.18521 1.00000 None parabolic box sum
104 113 2.81242 1.30106 12LysHe* 12LysHga 25.87290 182.73114 20.50471 43.09984 1.00000 None parabolic box sum
105 114 3.83429 1.44183 12LysHa 12LysHgb 28.21726 224.05337 47.55505 89.04745 1.00000 None parabolic box sum
106 115 3.83017 1.30656 12LysHa 12LysHga 21.22809 154.83932 21.02224 44.56759 1.00000 None parabolic box sum
107 116 3.05125 3.73574 8ArgHd* 8ArgHa 9.58916 61.43552 28.91542 30.52910 1.00000 None parabolic box sum
108 117 1.79854 3.73593 8ArgHb* 8ArgHa 40.50791 328.42451 60.93945 61.01391 1.00000 None parabolic box sum
109 118 1.63935 3.73528 8ArgHgb 8ArgHa 15.49009 104.73002 38.53569 34.63606 1.00000 None parabolic box sum
110 119 1.45566 3.73593 8ArgHga 8ArgHa 15.02802 104.37091 36.96075 37.75305 1.00000 None parabolic box sum
111 120 3.73579 3.05114 8ArgHa 8ArgHd* 13.59512 91.38612 20.22102 37.32515 1.00000 None parabolic box sum
112 121 1.79974 3.04848 8ArgHb* 8ArgHd* 30.76363 226.74985 68.71355 42.76827 1.00000 None parabolic box sum
113 122 1.63803 3.05114 8ArgHgb 8ArgHd* 35.85680 260.25803 48.08504 40.41204 1.00000 None parabolic box sum
114 123 1.45411 3.04670 8ArgHga 8ArgHd* 45.10633 328.46904 35.52165 40.33764 1.00000 None parabolic box sum
115 124 1.63794 1.79488 8ArgHgb 8ArgHb* 50.29620 419.00417 333.75063 262.86079 1.00000 None parabolic box sum
116 125 1.45623 1.79680 8ArgHga 8ArgHb* 55.49516 462.16036 328.78639 66.67248 1.00000 None parabolic box sum
117 126 1.79538 1.63851 8ArgHb* 8ArgHgb 34.68413 301.01689 258.93934 344.11448 1.00000 None parabolic box sum
118 127 1.63589 1.45709 8ArgHgb 8ArgHga 69.11787 591.66705 176.28561 172.01574 1.00000 None parabolic box sum
119 128 1.45447 1.63851 8ArgHga 8ArgHgb 64.74770 548.34762 166.06829 177.51648 1.00000 None parabolic box sum
120 129 1.79978 1.45291 8ArgHb* 8ArgHga 51.17685 413.59011 66.85535 320.42615 1.00000 None parabolic box sum
121 130 3.04965 1.45611 8ArgHd* 8ArgHga 58.13555 424.04177 31.92946 42.05482 1.00000 None parabolic box sum
122 131 3.05114 1.64038 8ArgHd* 8ArgHgb 44.84306 350.34106 29.68440 52.46886 1.00000 None parabolic box sum
123 132 3.05114 1.79319 8ArgHd* 8ArgHb* 45.40499 390.39330 33.91791 70.34724 1.00000 None parabolic box sum
124 133 3.73610 1.79384 8ArgHa 8ArgHb* 63.59032 534.91933 28.29430 74.13468 1.00000 None parabolic box sum
125 134 3.73678 1.63708 8ArgHa 8ArgHgb 21.72340 161.41625 18.94009 50.90220 1.00000 None parabolic box sum
126 135 3.73696 1.45405 8ArgHa 8ArgHga 25.04339 181.80823 21.06007 44.77401 1.00000 None parabolic box sum
127 136 3.75396 1.06302 3AlaHa 3AlaHb* 55.90103 387.57554 28.49245 36.03458 1.00000 None parabolic box sum
128 137 1.06311 3.75811 3AlaHb* 3AlaHa 69.84014 499.01915 16.29270 39.11845 1.00000 None parabolic box sum
129 138 1.96919 3.41309 4ValHb 4ValHa 14.79615 99.46103 32.77797 33.24615 1.00000 None parabolic box sum
130 139 0.91037 3.41434 4ValHgb* 4ValHa 52.40411 388.64488 15.30364 35.86729 1.00000 None parabolic box sum
131 140 0.84130 3.41462 4ValHga* 4ValHa 30.25631 208.70336 14.35670 30.73940 1.00000 None parabolic box sum
132 141 3.41395 1.97225 4ValHa 4ValHb 24.17213 167.02699 21.02998 37.65285 1.00000 None parabolic box sum
133 142 3.41501 0.90899 4ValHa 4ValHgb* 73.71584 499.84677 21.05147 80.69807 1.00000 None parabolic box sum
134 143 3.41501 0.84220 4ValHa 4ValHga* 64.18664 472.61565 21.16581 84.93189 1.00000 None parabolic box sum
135 144 0.91074 1.97205 4ValHgb* 4ValHb 70.48206 510.31589 15.15792 38.85096 1.00000 None parabolic box sum
136 145 0.84191 1.97205 4ValHga* 4ValHb 67.36938 549.11477 15.22240 139.14631 1.00000 None parabolic box sum
137 146 0.84194 0.91167 4ValHga* 4ValHgb* 281.01831 2493.39203 25.31679 138.57994 1.00000 None parabolic box sum
138 147 0.90807 0.84017 4ValHgb* 4ValHga* 272.47516 2300.42104 125.39026 94.29360 1.00000 None parabolic box sum
139 148 1.96443 0.83838 4ValHb 4ValHga* 56.62260 397.22141 145.38304 74.29852 1.00000 None parabolic box sum
140 149 1.96979 0.91345 4ValHb 4ValHgb* 42.74297 294.79185 42.07715 81.78652 1.00000 None parabolic box sum
141 150 3.04195 3.85740 5ArgHd* 5ArgHa 17.07410 111.26670 26.66907 31.96847 1.00000 None parabolic box sum
142 151 1.80062 3.85642 5ArgHb* 5ArgHa 72.52664 561.25792 60.66392 46.23316 1.00000 None parabolic box sum
143 152 1.60684 3.85514 5ArgHg* 5ArgHa 18.74666 129.01922 165.04140 35.57400 1.00000 None parabolic box sum
144 153 3.85590 3.04469 5ArgHa 5ArgHd* 20.40986 138.27812 18.71056 36.04404 1.00000 None parabolic box sum
145 154 1.60804 3.04367 5ArgHg* 5ArgHd* 36.11036 264.90887 47.86325 39.92952 1.00000 None parabolic box sum
146 155 1.60493 1.80029 5ArgHg* 5ArgHb* 44.77423 371.83539 411.60905 73.30382 1.00000 None parabolic box sum
147 156 1.80060 1.60844 5ArgHb* 5ArgHg* 37.79442 317.71214 260.49365 341.11016 1.00000 None parabolic box sum
148 157 3.03530 1.80296 5ArgHd* 5ArgHb* 48.33204 395.83619 32.29741 67.81598 1.00000 None parabolic box sum
149 158 3.03648 1.61079 5ArgHd* 5ArgHg* 55.41248 418.73544 29.29583 47.58653 1.00000 None parabolic box sum
150 159 3.85684 1.80062 5ArgHa 5ArgHb* 105.23680 859.62879 41.17062 64.94154 1.00000 None parabolic box sum
151 160 3.85450 1.60844 5ArgHa 5ArgHg* 23.44177 178.57492 21.90256 159.49446 1.00000 None parabolic box sum
152 161 1.80701 3.69346 6IleHb 6IleHa 30.27344 241.80535 49.78980 69.12935 1.00000 None parabolic box sum
153 162 1.34706 3.68974 6IleHg1* 6IleHa 9.85459 67.43354 44.62869 38.63895 1.00000 None parabolic box sum
154 163 0.73576 3.69049 6IleHg2* 6IleHa 43.59126 302.86724 15.36725 51.73348 1.00000 None parabolic box sum
155 164 0.66138 3.68974 6IleHd1* 6IleHa 30.47413 188.59466 19.68759 37.26796 1.00000 None parabolic box sum
156 165 3.69036 1.80802 6IleHa 6IleHb 62.00048 481.98098 55.67948 52.03279 1.00000 None parabolic box sum
157 166 0.73662 1.81007 6IleHg2* 6IleHb 131.45894 1010.14368 19.76367 45.59239 1.00000 None parabolic box sum
158 167 0.65993 1.80904 6IleHd1* 6IleHb 65.65302 488.65181 26.48123 46.10587 1.00000 None parabolic box sum
159 168 0.73593 1.34911 6IleHg2* 6IleHg1* 12.43902 91.54126 15.23400 31.25330 1.00000 None parabolic box sum
160 169 0.66156 1.34804 6IleHd1* 6IleHg1* 35.15395 261.78465 19.47396 47.27345 1.00000 None parabolic box sum
161 170 3.68772 1.34940 6IleHa 6IleHg1* 16.02649 128.18890 21.08715 76.46296 1.00000 None parabolic box sum
162 171 1.34541 0.73651 6IleHg1* 6IleHg2* 22.27104 173.45533 69.00198 78.46999 1.00000 None parabolic box sum
163 172 1.34806 0.66348 6IleHg1* 6IleHd1* 22.96903 160.03933 46.71815 77.78062 1.00000 None parabolic box sum
164 173 1.80667 0.73916 6IleHb 6IleHg2* 76.71749 559.30293 51.89430 123.35452 1.00000 None parabolic box sum
165 174 1.80800 0.67410 6IleHb 6IleHd1* 45.13279 369.97562 49.41068 141.18947 1.00000 None parabolic box sum
166 175 3.68841 0.73661 6IleHa 6IleHg2* 51.88150 387.88795 23.76850 72.54264 1.00000 None parabolic box sum
167 176 3.68743 0.66416 6IleHa 6IleHd1* 33.14226 230.46716 22.23526 85.67845 1.00000 None parabolic box sum
168 177 1.89502 3.55944 11IleHb 11IleHa 21.34034 149.11797 94.16660 35.44455 1.00000 None parabolic box sum
169 178 1.23536 3.55944 11IleHg1* 11IleHa 8.16131 53.05157 100.54587 31.13461 1.00000 None parabolic box sum
170 179 0.83218 3.56029 11IleHg2* 11IleHa 66.54487 449.42916 28.94723 31.99385 1.00000 None parabolic box sum
171 180 0.74076 3.56391 11IleHd1* 11IleHa 41.08318 250.37657 21.07210 29.01620 1.00000 None parabolic box sum
172 181 3.56077 1.89747 11IleHa 11IleHb 34.28284 256.17456 23.28106 103.10271 1.00000 None parabolic box sum
173 182 0.83285 1.89632 11IleHg2* 11IleHb 175.47226 1274.34454 17.88741 48.95666 1.00000 None parabolic box sum
174 183 0.73975 1.89661 11IleHd1* 11IleHb 80.85349 585.55877 22.22365 104.92396 1.00000 None parabolic box sum
175 184 3.56191 1.23614 11IleHa 11IleHg1* 15.44994 114.04137 27.77161 111.70926 1.00000 None parabolic box sum
176 185 3.56287 0.83120 11IleHa 11IleHg2* 104.40103 752.33757 30.84712 42.47369 1.00000 None parabolic box sum
177 186 3.56457 0.74478 11IleHa 11IleHd1* 57.09118 421.23549 29.53396 111.18245 1.00000 None parabolic box sum
178 187 1.89469 0.83207 11IleHb 11IleHg2* 97.22847 714.08841 76.25426 38.98041 1.00000 None parabolic box sum
179 188 1.89676 0.74365 11IleHb 11IleHd1* 61.97159 442.69352 105.84324 97.23642 1.00000 None parabolic box sum
180 189 1.81558 3.57062 7IleHb 7IleHa 28.24910 188.48166 82.24968 34.09549 1.00000 None parabolic box sum
181 190 1.14228 3.56128 7IleHg1* 7IleHa 13.17913 92.14337 40.41023 35.93610 1.00000 None parabolic box sum
182 191 0.81190 3.57154 7IleHg2* 7IleHa 65.98258 450.04984 29.06371 34.22967 1.00000 None parabolic box sum
183 192 0.67585 3.57458 7IleHd1* 7IleHa 27.00619 162.66682 17.67206 29.56967 1.00000 None parabolic box sum
184 193 3.56652 1.81598 7IleHa 7IleHb 51.67894 397.91370 30.96275 79.98806 1.00000 None parabolic box sum
185 194 1.13756 1.81497 7IleHg1* 7IleHb 32.67859 241.42133 70.80731 46.85587 1.00000 None parabolic box sum
186 195 0.81377 1.81598 7IleHg2* 7IleHb 90.48348 716.67264 30.29349 90.08300 1.00000 None parabolic box sum
187 196 0.67582 1.81842 7IleHd1* 7IleHb 66.66917 522.44651 26.21601 49.40993 1.00000 None parabolic box sum
188 198 1.81346 0.81741 7IleHb 7IleHg2* 80.14832 579.26597 118.95597 50.22444 1.00000 None parabolic box sum
189 199 3.55522 1.14227 7IleHa 7IleHg1* 25.96673 196.22109 22.83144 49.25597 1.00000 None parabolic box sum
190 200 3.56842 0.80613 7IleHa 7IleHg2* 60.36781 589.43025 29.57952 107.19719 1.00000 None parabolic box sum
191 201 3.57620 0.67994 7IleHa 7IleHd1* 31.29761 241.10432 23.55487 183.59736 1.00000 None parabolic box sum
192 203 3.94055 3.73351 13GlyHab 13GlyHaa 22.24887 134.93644 5.94126 38.59508 1.00000 None parabolic box sum
193 204 8.43123 7.08894 11IleH 10PheHd* 7.01647 52.50579 24.52846 72.22505 1.00000 None parabolic box sum
194 205 8.07826 7.08895 10PheH 10PheHd* 12.89865 88.85087 27.03250 45.84247 1.00000 None parabolic box sum
195 206 7.08584 8.43347 10PheHd* 11IleH 10.99638 58.08222 15.43474 27.36868 1.00000 None parabolic box sum
196 207 7.08649 8.07701 10PheHd* 10PheH 14.70767 81.79434 15.82976 28.00311 1.00000 None parabolic box sum
197 208 7.08605 4.23517 10PheHd* 10PheHa 58.31645 381.67336 16.28303 34.83130 1.00000 None parabolic box sum
198 209 7.08756 3.56637 10PheHd* 11IleHa 30.08056 181.02169 15.27763 32.97565 1.00000 None parabolic box sum
199 210 7.08678 3.12310 10PheHd* 10PheHb* 104.63700 708.80289 15.24453 43.81501 1.00000 None parabolic box sum
200 211 7.08707 1.81670 10PheHd* 9LysHb* 31.47500 218.49505 14.95332 48.29352 1.00000 None parabolic box sum
201 212 7.63205 1.81939 9LysH 9LysHb* 58.96247 451.10994 23.84447 55.12183 1.00000 None parabolic box sum
202 213 8.07460 1.82544 10PheH 9LysHb* 28.49485 219.28392 24.95121 54.21614 1.00000 None parabolic box sum
203 216 7.08663 1.13979 10PheHd* 7IleHg1* 15.40522 106.73481 15.54822 45.98116 1.00000 None parabolic box sum
204 217 8.45121 1.81178 8ArgH 7IleHb 51.60188 419.68285 31.59569 68.46707 1.00000 None parabolic box sum
205 218 8.43443 1.89570 11IleH 11IleHb 24.59788 190.07472 26.48477 113.71285 1.00000 None parabolic box sum
206 219 8.45494 1.64579 8ArgH 8ArgHgb 12.28645 97.32374 22.72205 200.61221 1.00000 None parabolic box sum
207 220 8.45681 1.45183 8ArgH 8ArgHga 9.83682 72.71506 23.58549 43.54967 1.00000 None parabolic box sum
208 221 8.16437 1.89570 12LysH 11IleHb 20.57478 154.68161 18.68842 125.32156 1.00000 None parabolic box sum
209 222 8.16437 1.78380 12LysH 12LysHb* 57.98274 424.77914 18.19614 46.38153 1.00000 None parabolic box sum
210 223 8.16593 1.54034 12LysH 9LysHd* 6.62466 53.12474 19.42603 125.70001 1.00000 None parabolic box sum
211 224 7.92357 1.97078 4ValH 4ValHb 11.33973 80.89974 53.78796 39.10125 1.00000 None parabolic box sum
212 225 7.88203 1.80748 7IleH 6IleHb 29.38768 233.11576 78.37069 57.77651 1.00000 None parabolic box sum
213 226 7.81819 1.78879 13GlyH 12LysHb* 22.88162 173.98575 85.13435 49.49422 1.00000 None parabolic box sum
214 227 7.58500 1.80527 6IleH 6IleHb 20.58978 162.73816 77.16724 53.47517 1.00000 None parabolic box sum
215 229 1.90385 3.85491 15IleHb 15IleHa 42.86726 308.45324 124.98922 40.13121 1.00000 None parabolic box sum
216 230 1.19264 3.84936 15IleHg1* 15IleHa 18.90736 134.39259 37.55093 39.57086 1.00000 None parabolic box sum
217 231 0.82500 3.85520 15IleHg2* 15IleHa 79.95928 572.85267 17.99960 34.32127 1.00000 None parabolic box sum
218 232 0.73527 3.85228 15IleHd1* 15IleHa 44.44110 269.24120 18.95428 33.94712 1.00000 None parabolic box sum
219 233 1.19138 1.90676 15IleHg1* 15IleHb 16.91891 119.78615 61.88295 41.65143 1.00000 None parabolic box sum
220 234 0.82217 1.91316 15IleHg2* 15IleHb 111.05674 864.48391 21.35580 95.22767 1.00000 None parabolic box sum
221 235 0.73203 1.90960 15IleHd1* 15IleHb 64.14426 474.07846 25.58329 107.39716 1.00000 None parabolic box sum
222 237 3.85860 1.90375 15IleHa 15IleHb 54.14703 412.73009 29.86236 130.62405 1.00000 None parabolic box sum
223 238 3.85363 1.19528 15IleHa 15IleHg1* 23.41652 170.90693 31.34703 42.85514 1.00000 None parabolic box sum
224 239 3.85479 0.82727 15IleHa 15IleHg2* 86.86351 593.86193 24.20264 34.98956 1.00000 None parabolic box sum
225 241 1.19219 0.82420 15IleHg1* 15IleHg2* 42.16888 295.30938 77.45094 36.87790 1.00000 None parabolic box sum
226 242 1.19219 0.73237 15IleHg1* 15IleHd1* 40.96050 296.05106 107.85575 38.32716 1.00000 None parabolic box sum
227 243 0.82671 1.19284 15IleHg2* 15IleHg1* 55.07595 432.34261 16.46851 67.33519 1.00000 None parabolic box sum
228 244 0.73533 1.19224 15IleHd1* 15IleHg1* 63.09038 467.27043 20.43766 99.15229 1.00000 None parabolic box sum
229 245 1.90429 1.18565 15IleHb 15IleHg1* 17.65035 145.46973 34.90740 71.82962 1.00000 None parabolic box sum
230 247 8.16527 1.43492 12LysH 12LysHgb 12.12773 88.36667 18.56925 44.50050 1.00000 None parabolic box sum
231 248 7.63150 1.54658 9LysH 9LysHd* 8.16835 61.86097 20.43358 341.67783 1.00000 None parabolic box sum
232 250 8.16486 1.30215 12LysH 12LysHga 7.04825 52.26813 18.39839 46.09985 1.00000 None parabolic box sum
233 251 7.78275 1.19616 15IleH 15IleHg1* 18.26936 132.33920 25.53493 41.74346 1.00000 None parabolic box sum
234 252 7.92138 1.06518 4ValH 3AlaHb* 12.50456 88.28208 47.76943 38.77613 1.00000 None parabolic box sum
235 253 7.57865 1.07375 6IleH 3AlaHb* 7.26739 54.06405 53.64612 41.12850 1.00000 None parabolic box sum
236 255 8.44014 0.82802 11IleH 15IleHg2* 31.96993 234.31483 33.43530 44.17238 1.00000 None parabolic box sum
237 256 8.43557 0.74393 11IleH 11IleHd1* 23.38401 167.87498 29.06092 96.26150 1.00000 None parabolic box sum
238 257 8.45244 0.67904 8ArgH 7IleHd1* 9.89187 77.50490 23.09107 178.87543 1.00000 None parabolic box sum
239 258 8.16519 0.83431 12LysH 11IleHg2* 20.60579 144.16990 20.56683 36.78802 1.00000 None parabolic box sum
240 260 7.92215 0.91394 4ValH 4ValHgb* 23.47523 162.90158 54.95036 43.57203 1.00000 None parabolic box sum
241 262 8.16500 0.74050 12LysH 11IleHd1* 11.98903 82.94546 20.11818 36.18251 1.00000 None parabolic box sum
242 263 7.89167 0.67836 7IleH 7IleHd1* 13.63042 102.98728 49.68405 75.86949 1.00000 None parabolic box sum
243 264 7.88984 0.73213 7IleH 6IleHg2* 12.21487 100.68963 104.71533 187.59380 1.00000 None parabolic box sum
244 267 7.58179 0.73611 6IleH 6IleHg2* 9.06386 70.86372 70.72328 73.02945 1.00000 None parabolic box sum
245 268 7.63195 0.73797 9LysH 6IleHg2* 8.15778 59.54828 70.59948 72.86001 1.00000 None parabolic box sum
246 273 10.61475 6.92526 2TrpHe1 2TrpHh2 4.28674 27.12087 21.46685 33.62480 1.00000 None parabolic box sum
247 274 10.61600 7.34887 2TrpHe1 2TrpHz2 22.27992 201.05917 16.46452 64.31539 1.00000 None parabolic box sum
248 275 6.92327 7.35300 2TrpHh2 2TrpHz2 143.79799 899.94827 20.00889 33.26851 1.00000 None parabolic box sum
249 276 6.81336 7.34903 2TrpHz3 2TrpHz2 136.74551 838.29111 19.08087 33.47493 1.00000 None parabolic box sum
250 277 6.81444 6.92565 2TrpHz3 2TrpHh2 133.33517 857.75421 18.20098 34.65498 1.00000 None parabolic box sum
251 278 6.92498 6.81532 2TrpHh2 2TrpHz3 138.30170 876.25331 19.02735 34.14602 1.00000 None parabolic box sum
252 279 7.34832 6.92506 2TrpHz2 2TrpHh2 181.42726 1052.70332 15.57573 33.64437 1.00000 None parabolic box sum
253 281 7.34909 4.64576 2TrpHz2 2TrpHa 27.92590 166.27694 20.29173 30.54029 1.00000 None parabolic box sum
254 292 7.84082 7.03107 14PheH 14PheHd* 17.34966 127.69875 62.42111 38.81527 1.00000 None parabolic box sum
255 294 7.78908 7.03117 15IleH 14PheHd* 12.05878 91.47579 76.75524 41.97483 1.00000 None parabolic box sum
256 295 7.02924 4.22669 14PheHd* 14PheHa 78.02637 451.27210 16.09132 30.53211 1.00000 None parabolic box sum
257 296 7.03012 3.55567 14PheHd* 11IleHa 18.46590 96.46959 19.67061 26.50472 1.00000 None parabolic box sum
258 297 7.02866 2.90892 14PheHd* 14PheHbb 52.36834 317.78751 14.33370 33.87402 1.00000 None parabolic box sum
259 298 7.02866 2.74253 14PheHd* 14PheHba 48.13201 300.60170 14.19422 34.95860 1.00000 None parabolic box sum
260 300 7.03010 0.82938 14PheHd* 11IleHg2* 54.96473 366.57137 17.18376 37.73413 1.00000 None parabolic box sum
261 301 7.02960 0.74553 14PheHd* 11IleHd1* 42.79017 289.58805 21.90944 38.64712 1.00000 None parabolic box sum
262 307 3.56163 4.23496 11IleHa 10PheHa 11.84319 76.02300 30.72462 32.16028 1.00000 None parabolic box sum
263 309 3.12152 3.57250 10PheHb* 7IleHa 21.73089 149.77080 31.78590 36.15413 1.00000 None parabolic box sum
264 310 2.90218 3.55529 14PheHbb 11IleHa 9.04576 64.78085 29.44283 35.05192 1.00000 None parabolic box sum
265 311 2.74152 3.55538 14PheHba 11IleHa 9.01646 62.83016 21.86430 33.90068 1.00000 None parabolic box sum
266 312 3.57283 3.12049 7IleHa 10PheHb* 27.95289 209.11938 25.89578 44.05110 1.00000 None parabolic box sum
267 313 3.55161 2.90850 11IleHa 14PheHbb 10.08002 62.55797 21.73062 29.97219 1.00000 None parabolic box sum
268 314 3.55480 2.74310 11IleHa 14PheHba 6.16219 39.76228 20.30914 30.40353 1.00000 None parabolic box sum
269 315 1.89880 3.74294 11IleHb 8ArgHa 15.69563 116.11133 138.87911 44.05454 1.00000 None parabolic box sum
270 316 0.83207 3.74455 11IleHg2* 8ArgHa 19.55923 136.18605 27.55755 33.25862 1.00000 None parabolic box sum
271 317 0.66215 3.74839 6IleHd1* 3AlaHa 13.48404 93.08523 23.19294 72.05539 1.00000 None parabolic box sum
272 320 3.73731 1.89956 8ArgHa 11IleHb 25.60016 199.16834 22.33756 134.85057 1.00000 None parabolic box sum
273 321 3.74706 0.66405 3AlaHa 6IleHd1* 14.66682 100.28450 67.45369 147.50172 1.00000 None parabolic box sum
274 322 3.74109 0.82964 8ArgHa 11IleHg2* 42.44490 304.02799 27.46126 45.21309 1.00000 None parabolic box sum
275 323 0.67472 3.41161 7IleHd1* 4ValHa 24.49971 135.52396 16.46464 27.13259 1.00000 None parabolic box sum
276 324 3.40933 0.67361 4ValHa 7IleHd1* 33.36821 233.67868 21.32872 37.00821 1.00000 None parabolic box sum
277 329 3.12106 1.81703 10PheHb3 7IleHb 19.91396 157.80106 90.23613 58.52308 1.00000 None parabolic box sum
278 330 1.81694 3.12099 7IleHb 10PheHb* 11.55205 89.31225 42.93082 85.32366 1.00000 None parabolic box sum
279 332 3.40821 1.06364 4ValHa 3AlaHb* 10.10142 74.07093 22.71797 40.05811 1.00000 None parabolic box sum
280 333 1.06419 3.40684 3AlaHb* 4ValHa 1.51508 -6.99063 7.80248 11.24317 1.00000 None parabolic box sum
281 335 3.85624 0.90731 5ArgHa 4ValHgb* 6.82438 43.68670 17.67851 147.71889 1.00000 None parabolic box sum
282 336 0.90702 3.85458 4ValHgb* 5ArgHa 1.76739 0.86228 133.22455 11.75579 1.00000 None parabolic box sum
283 337 3.74510 0.91242 3AlaHa 4ValHgb* 8.29951 58.19810 27.27987 183.10883 1.00000 None parabolic box sum
284 338 0.90951 3.75311 4ValHgb* 3AlaHa 4.51288 21.86067 172.27132 22.97531 1.00000 None parabolic box sum
285 339 3.74119 0.74211 8ArgHa 11IleHd1* 37.55318 266.49535 58.94068 92.58932 1.00000 None parabolic box sum
286 340 0.74151 3.74097 11IleHd1* 8ArgHa 33.59505 299.09362 18.76300 61.45944 1.00000 None parabolic box sum
287 347 1.81841 0.91049 7IleHb 4ValHgb* 23.38065 170.76506 49.94282 186.67779 1.00000 None parabolic box sum
288 348 0.91041 1.81860 4ValHgb* 7IleHb 25.40559 187.83926 179.09548 46.43701 1.00000 None parabolic box sum
289 350 1.08921 1.35324 3AlaHb* 6IleHg1* 32.34708 248.61547 36.97795 47.03950 1.00000 None parabolic box sum
290 351 1.34989 1.07977 6IleHg1* 3AlaHb* 39.45587 293.67464 44.34242 44.29924 1.00000 None parabolic box sum
291 353 1.80329 1.08289 5ArgHb* 3AlaHb* 24.06693 193.72662 39.91247 75.25925 1.00000 None parabolic box sum
292 363 1.80951 1.13271 7IleHb 7IleHg1* 28.88398 238.42245 35.22764 71.52514 1.00000 None parabolic box sum
293 364 2.81164 1.42944 12LysHe* 12LysHgb 28.41841 179.67891 17.76706 36.67621 1.00000 None parabolic box sum
294 365 1.80242 3.03511 5ArgHb* 5ArgHd* 25.16779 190.45543 67.07328 49.70021 1.00000 None parabolic box sum
295 366 1.81842 0.67595 7IleHb 7IleHd1* 45.36139 370.33987 49.20736 142.34372 1.00000 None parabolic box sum
296 367 1.91300 0.82168 15IleHb 15IleHg2* 100.05342 713.54100 101.30110 37.31311 1.00000 None parabolic box sum
297 368 1.90965 0.73104 15IleHb 15IleHd1* 52.99512 394.93625 108.61786 101.61216 1.00000 None parabolic box sum
298 369 7.63037 3.57810 9LysH 7IleHa 5.16181 31.10549 20.71577 33.33775 1.00000 None parabolic box sum
299 370 7.84379 3.56396 14PheH 11IleHa 13.28644 102.40558 76.59050 214.46792 1.00000 None parabolic box sum
300 371 8.07679 3.70846 10PheH 6IleHa 5.61075 44.13052 25.17902 55.42071 1.00000 None parabolic box sum
301 373 8.45584 3.41027 8ArgH 4ValHa 5.14530 30.02275 21.36407 30.27323 1.00000 None parabolic box sum
302 374 7.91855 4.64176 4ValH 2TrpHa 18.30201 122.54687 115.91098 35.16459 1.00000 None parabolic box sum
303 375 7.88909 3.41103 7IleH 4ValHa 8.03617 50.24312 59.14067 30.70843 1.00000 None parabolic box sum
304 376 7.87713 4.64631 5ArgH 2TrpHa 19.44676 131.52635 114.08974 33.84950 1.00000 None parabolic box sum
305 377 8.16522 3.12157 12LysH 10PheHb* 5.79900 40.51191 100.04285 39.33262 1.00000 None parabolic box sum
306 379 7.78491 3.55820 15IleH 11IleHa 5.83438 45.35780 118.31433 230.62482 1.00000 None parabolic box sum
307 380 7.84250 0.74162 14PheH 11IleHd1* 9.71095 70.97353 116.99998 108.98189 1.00000 None parabolic box sum
308 386 7.84625 1.90024 14PheH 11IleHb 9.39080 73.35190 80.34764 131.12377 1.00000 None parabolic box sum
309 387 3.85667 1.46041 5ArgHa 8ArgHga 42.87977 349.26138 34.06320 73.33436 1.00000 None parabolic box sum
310 388 3.68838 1.53623 6IleHa 9LysHd* 10.50380 78.85155 25.41393 46.76341 1.00000 None parabolic box sum
311 391 1.45961 3.85635 8ArgHga 5ArgHa 31.22563 225.86690 85.90075 39.05394 1.00000 None parabolic box sum
;
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 . . 12.0158 ppm . . . 4.707 . . 30509 1
2 . . H 1 H . . 12.0158 ppm . . . 4.707 . . 30509 1
stop_
save_