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 51895
_Spectral_peak_list.ID 3
_Spectral_peak_list.Name TAK1_hncacb
_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 1
_Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1
_Spectral_peak_list.Experiment_ID 3
_Spectral_peak_list.Experiment_name '3D HNCACB'
_Spectral_peak_list.Experiment_class .
_Spectral_peak_list.Experiment_type .
_Spectral_peak_list.Number_of_spectral_dimensions 3
_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 of dimensions 3
#INAME 1 H1
#INAME 2 N15
#INAME 3 C13
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# CB K474
2 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0
# CA-1 K474
3 8.095 122.823 58.034 0 U 0.000e+000 0.00e+000 - 0 221 222 302 0
# CA K474
4 8.095 122.823 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0
# CB-1 K474
5 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0
# CB-1 V424
6 7.841 121.403 56.710 0 U 0.000e+000 0.00e+000 - 0 89 90 390 0
# CA V424
7 7.841 121.403 29.625 0 U 0.000e+000 0.00e+000 - 0 89 90 389 0
# CB V424
8 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0
# CA-1 V424
9 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0
# CA-1 R413
10 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0
# CB-1 R413
11 8.265 122.697 52.401 0 U 0.000e+000 0.00e+000 - 0 109 110 298 0
# CA R413
12 8.265 122.697 27.536 0 U 0.000e+000 0.00e+000 - 0 109 110 414 0
# CB R413
13 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0
# CB-1 G385
14 8.328 110.303 42.218 0 U 0.000e+000 0.00e+000 - 0 5 6 242 0
# CA G385
15 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0
# CA-1 G385
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# CB S472
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# CA S472
18 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0
# CA-1 S472
19 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0
# CB-1 S472
20 7.828 112.021 66.634 0 U 0.000e+000 0.00e+000 - 0 17 18 327 0
# CB T402
21 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0
# CA-1 T402
22 7.828 112.021 59.755 0 U 0.000e+000 0.00e+000 - 0 17 18 248 0
# CA T402
23 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0
# CB-1 T402
24 7.941 121.976 29.625 0 U 0.000e+000 0.00e+000 - 0 91 92 396 0
# CB V462
25 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0
# CA-1 V462
26 7.941 121.976 59.311 0 U 0.000e+000 0.00e+000 - 0 91 92 291 0
# CA V462
27 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0
# CB-1 V462
28 8.348 124.715 26.268 0 U 0.000e+000 0.00e+000 - 0 129 130 439 0
# CB E449
29 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0
# CB-1 E449
30 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0
# CA-1 E449
31 8.348 124.715 51.652 0 U 0.000e+000 0.00e+000 - 0 129 130 310 0
# CA E449
32 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0
# CA-1 G411
33 8.379 110.865 42.523 0 U 0.000e+000 0.00e+000 - 0 13 14 246 0
# CA G411
34 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0
# CB-1 G411
35 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0
# CB-1 S461
36 8.217 115.977 55.509 0 U 0.000e+000 0.00e+000 - 0 25 26 251 0
# CA S461
37 8.217 115.977 60.814 0 U 0.000e+000 0.00e+000 - 0 25 26 339 0
# CB S461
38 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0
# CA-1 S461
39 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0
# CA-1 M392
40 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0
# CB-1 M392
41 8.125 121.045 53.040 0 U 0.000e+000 0.00e+000 - 0 75 76 284 0
# CA M392
42 8.125 121.045 29.700 0 U 0.000e+000 0.00e+000 - 0 75 76 480 0
# CB M392
43 8.145 123.154 58.145 0 U 0.000e+000 0.00e+000 - 0 117 118 303 0
# CA I465
44 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0
# CA-1 I465
45 8.145 123.154 35.594 0 U 0.000e+000 0.00e+000 - 0 117 118 429 0
# CB I465
46 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0
# CB-1 I465
47 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0
# CB-1 V453
48 8.107 121.506 29.551 0 U 0.000e+000 0.00e+000 - 0 79 80 402 0
# CB V453
49 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0
# CA-1 V453
50 8.107 121.506 59.588 0 U 0.000e+000 0.00e+000 - 0 79 80 286 0
# CA V453
51 8.311 123.321 27.238 0 U 0.000e+000 0.00e+000 - 0 123 124 432 0
# CB E473
52 8.311 123.321 53.705 0 U 0.000e+000 0.00e+000 - 0 123 124 307 0
# CA E473
53 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0
# CB-1 E473
54 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0
# CA-1 E473
55 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0
# CB-1 A416
56 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0
# CA-1 A416
57 7.975 125.469 49.932 0 U 0.000e+000 0.00e+000 - 0 141 142 316 0
# CA A416
58 7.975 125.469 15.896 0 U 0.000e+000 0.00e+000 - 0 141 142 451 0
# CB A416
59 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0
# CA-1 Y405
60 7.883 118.853 55.176 0 U 0.000e+000 0.00e+000 - 0 53 54 275 0
# CA Y405
61 7.883 118.853 35.669 0 U 0.000e+000 0.00e+000 - 0 53 54 364 0
# CB Y405
62 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0
# CB-1 Y405
63 7.838 119.596 27.163 0 U 0.000e+000 0.00e+000 - 0 65 66 373 0
# CB R398
64 7.838 119.596 54.871 0 U 0.000e+000 0.00e+000 - 0 65 66 279 0
# CA R398
65 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0
# CB-1 R398
66 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0
# CA-1 R398
67 8.114 118.628 35.893 0 U 0.000e+000 0.00e+000 - 0 182 183 363 0
# CB N420
68 8.114 118.628 50.098 0 U 0.000e+000 0.00e+000 - 0 182 183 270 0
# CA N420
69 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0
# CA-1 N420
70 8.382 123.428 29.988 0 U 0.000e+000 0.00e+000 - 0 125 126 436 0
# CB K414
71 8.382 123.428 53.317 0 U 0.000e+000 0.00e+000 - 0 125 126 308 0
# CA K414
72 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0
# CA-1 K414
73 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0
# CB-1 K414
74 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0
# CB-1 S457
75 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0
# CA-1 S457
76 8.168 116.698 60.739 0 U 0.000e+000 0.00e+000 - 0 33 34 342 0
# CB S457
77 8.168 116.698 55.426 0 U 0.000e+000 0.00e+000 - 0 33 34 257 0
# CA S457
78 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0
# CA-1 A401
79 7.822 121.112 50.348 0 U 0.000e+000 0.00e+000 - 0 204 205 478 0
# CA A401
80 7.822 121.112 15.747 0 U 0.000e+000 0.00e+000 - 0 204 205 386 0
# CB A401
81 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0
# CB-1 A401
82 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0
# CB-1 D442
83 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0
# CA-1 D442
84 8.038 121.440 37.829 0 U 0.000e+000 0.00e+000 - 0 575 576 580 0
# CB D442
85 8.038 121.440 51.480 0 U 0.000e+000 0.00e+000 - 0 575 576 578 0
# CA D442
86 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0
# CA-1 D391
87 8.116 118.704 37.758 0 U 0.000e+000 0.00e+000 - 0 51 52 361 0
# CB D391
88 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0
# CB-1 D391
89 8.116 118.704 51.541 0 U 0.000e+000 0.00e+000 - 0 51 52 269 0
# CA D391
90 7.958 119.557 52.762 0 U 0.000e+000 0.00e+000 - 0 63 64 278 0
# CA Q452
91 7.958 119.557 26.417 0 U 0.000e+000 0.00e+000 - 0 63 64 372 0
# CB Q452
92 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0
# CA-1 Q452
93 8.051 123.170 50.958 0 U 0.000e+000 0.00e+000 - 0 119 120 304 0
# CA A397
94 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0
# CA-1 A397
95 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0
# CB-1 A397
96 8.051 123.170 15.449 0 U 0.000e+000 0.00e+000 - 0 119 120 427 0
# CB A397
97 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0
# CA-1 86
98 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0
# CB-1 86
99 7.997 120.878 53.206 0 U 0.000e+000 0.00e+000 - 0 73 74 283 0
# CA H412
100 7.997 120.878 29.924 0 U 0.000e+000 0.00e+000 - 0 73 74 381 0
# CB H412
101 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0
# CA-1 H412
102 8.191 117.745 66.708 0 U 0.000e+000 0.00e+000 - 0 176 177 354 0
# CB T446
103 8.191 117.745 59.005 0 U 0.000e+000 0.00e+000 - 0 176 177 265 0
# CA T446
104 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0
# CB-1 T446
105 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0
# CA-1 T446
106 8.092 122.724 52.374 0 U 0.000e+000 0.00e+000 - 0 115 116 301 0
# CA L443
107 8.092 122.724 39.027 0 U 0.000e+000 0.00e+000 - 0 115 116 426 0
# CB L443
108 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0
# CA-1 L443
109 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0
# CB-1 L443
110 8.181 126.128 59.283 0 U 0.000e+000 0.00e+000 - 0 143 144 317 0
# CA V428
111 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0
# CB-1 V428
112 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0
# CA-1 V428
113 8.181 126.128 29.700 0 U 0.000e+000 0.00e+000 - 0 143 144 453 0
# CB V428
114 7.696 118.044 26.566 0 U 0.000e+000 0.00e+000 - 0 57 58 368 0
# CB 29
115 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0
# CA-1 29
116 7.696 118.044 50.209 0 U 0.000e+000 0.00e+000 - 0 57 58 264 0
# CA 29
117 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0
# CB-1 E394
118 8.244 122.565 26.492 0 U 0.000e+000 0.00e+000 - 0 107 108 416 0
# CB E394
119 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0
# CA-1 E394
120 8.244 122.565 55.259 0 U 0.000e+000 0.00e+000 - 0 107 108 297 0
# CA E394
121 8.012 115.810 66.783 0 U 0.000e+000 0.00e+000 - 0 29 30 336 0
# CB T415
122 8.012 115.810 58.756 0 U 0.000e+000 0.00e+000 - 0 29 30 253 0
# CA T415
123 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0
# CA-1 T415
124 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0
# CB-1 T415
125 8.125 110.627 41.635 0 U 0.000e+000 0.00e+000 - 0 9 10 244 0
# CA G469
126 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0
# CA-1 G469
127 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0
# CB-1 G469
128 8.041 121.436 37.932 0 U 0.000e+000 0.00e+000 - 0 207 208 401 0
# CB D423
129 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0
# CB-1 D423
130 8.041 121.436 51.422 0 U 0.000e+000 0.00e+000 - 0 207 208 290 0
# CA D423
131 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0
# CA-1 D423
132 8.180 118.326 50.237 0 U 0.000e+000 0.00e+000 - 0 47 48 266 0
# CA N432
133 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0
# CA-1 N432
134 8.180 118.326 35.520 0 U 0.000e+000 0.00e+000 - 0 47 48 356 0
# CB N432
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# CA F418
136 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0
# CB-1 F418
137 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0
# CA-1 F418
138 8.091 121.642 36.341 0 U 0.000e+000 0.00e+000 - 0 81 82 403 0
# CB F418
139 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0
# CA-1 84
140 8.194 117.768 55.222 0 U 0.000e+000 0.00e+000 - 0 570 571 573 0
# CA 84
141 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0
# CA-1 L422
142 8.123 125.165 39.250 0 U 0.000e+000 0.00e+000 - 0 135 136 445 0
# CB L422
143 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0
# CB-1 L422
144 8.123 125.165 51.985 0 U 0.000e+000 0.00e+000 - 0 135 136 313 0
# CA L422
145 8.340 122.096 53.283 0 U 0.000e+000 0.00e+000 - 0 589 590 594 0
# CA 87
146 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0
# CB-1 87
147 8.340 122.096 29.625 0 U 0.000e+000 0.00e+000 - 0 589 590 593 0
# CB 87
148 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0
# CA-1 87
149 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0
# CB-1 S439
150 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0
# CA-1 S439
151 8.378 117.868 60.963 0 U 0.000e+000 0.00e+000 - 0 39 40 348 0
# CB S439
152 8.378 117.868 55.037 0 U 0.000e+000 0.00e+000 - 0 39 40 260 0
# CA S439
153 8.399 108.988 42.329 0 U 0.000e+000 0.00e+000 - 0 1 2 240 0
# CA G451
154 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0
# CB-1 G451
155 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0
# CA-1 G451
156 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0
# CA-1 V445
157 7.944 122.620 29.551 0 U 0.000e+000 0.00e+000 - 0 93 94 406 0
# CB V445
158 7.944 122.620 59.422 0 U 0.000e+000 0.00e+000 - 0 93 94 293 0
# CA V445
159 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0
# CB-1 V445
160 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 438 0
# CB R438
161 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0
# CB-1 R438
162 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0
# CA-1 R438
163 8.372 123.402 53.262 0 U 0.000e+000 0.00e+000 - 0 127 128 309 0
# CA R438
164 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0
# CA-1 S454
165 8.312 119.310 60.739 0 U 0.000e+000 0.00e+000 - 0 59 60 369 0
# CB S454
166 8.312 119.310 55.398 0 U 0.000e+000 0.00e+000 - 0 59 60 276 0
# CA S454
167 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0
# CB-1 S454
168 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0
# CB-1 G433
169 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0
# CA-1 G433
170 8.275 108.981 42.329 0 U 0.000e+000 0.00e+000 - 0 3 4 241 0
# CA G433
171 8.361 121.801 53.040 0 U 0.000e+000 0.00e+000 - 0 95 96 292 0
# CA R436
172 8.361 121.801 27.760 0 U 0.000e+000 0.00e+000 - 0 95 96 407 0
# CB R436
173 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0
# CB-1 R436
174 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0
# CA-1 R436
175 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0
# CA-1 S393
176 8.329 117.138 60.515 0 U 0.000e+000 0.00e+000 - 0 37 38 346 0
# CB S393
177 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0
# CB-1 S393
178 8.329 117.138 56.702 0 U 0.000e+000 0.00e+000 - 0 37 38 259 0
# CA S393
179 8.071 119.453 53.317 0 U 0.000e+000 0.00e+000 - 0 61 62 277 0
# CA K386
180 8.071 119.453 28.058 0 U 0.000e+000 0.00e+000 - 0 61 62 371 0
# CB K386
181 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0
# CA-1 K386
182 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0
# CB-1 G431
183 8.345 110.920 42.606 0 U 0.000e+000 0.00e+000 - 0 11 12 245 0
# CA G431
184 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0
# CA-1 G431
185 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0
# CA-1 E384
186 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0
# CB-1 E384
187 8.346 122.541 53.900 0 U 0.000e+000 0.00e+000 - 0 101 102 296 0
# CA E384
188 8.346 122.541 26.865 0 U 0.000e+000 0.00e+000 - 0 101 102 413 0
# CB E384
189 7.810 126.855 54.677 0 U 0.000e+000 0.00e+000 - 0 147 148 319 0
# CA I427
190 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0
# CB-1 I427
191 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0
# CA-1 I427
192 7.810 126.855 30.521 0 U 0.000e+000 0.00e+000 - 0 147 148 457 0
# CB I427
193 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0
# CB-1 I421
194 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0
# CA-1 I421
195 8.012 121.337 35.594 0 U 0.000e+000 0.00e+000 - 0 83 84 399 0
# CB I421
196 8.012 121.337 58.561 0 U 0.000e+000 0.00e+000 - 0 83 84 288 0
# CA I421
197 8.310 125.492 15.971 0 U 0.000e+000 0.00e+000 - 0 137 138 447 0
# CB A390
198 8.310 125.492 50.015 0 U 0.000e+000 0.00e+000 - 0 137 138 314 0
# CA A390
199 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0
# CA-1 A390
200 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0
# CB-1 A390
201 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0
# CB-1 S389
202 8.156 116.993 55.370 0 U 0.000e+000 0.00e+000 - 0 35 36 258 0
# CA S389
203 8.156 116.993 60.888 0 U 0.000e+000 0.00e+000 - 0 35 36 344 0
# CB S389
204 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0
# CA-1 S389
205 8.067 114.863 59.644 0 U 0.000e+000 0.00e+000 - 0 23 24 254 0
# CA T444
206 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0
# CB-1 T444
207 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0
# CA-1 T444
208 8.067 114.863 66.708 0 U 0.000e+000 0.00e+000 - 0 23 24 332 0
# CB T444
209 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0
# CA-1 R437
210 8.300 123.050 27.396 0 U 0.000e+000 0.00e+000 - 0 121 122 434 0
# CB R437
211 8.300 123.050 53.360 0 U 0.000e+000 0.00e+000 - 0 121 122 306 0
# CA R437
212 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0
# CB-1 R437
213 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0
# CB-1 S406
214 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0
# CA-1 S406
215 7.763 117.552 54.982 0 U 0.000e+000 0.00e+000 - 0 55 56 263 0
# CA S406
216 7.763 117.552 60.963 0 U 0.000e+000 0.00e+000 - 0 55 56 366 0
# CB S406
217 8.290 120.543 60.814 0 U 0.000e+000 0.00e+000 - 0 71 72 379 0
# CB S430
218 8.290 120.543 55.343 0 U 0.000e+000 0.00e+000 - 0 71 72 282 0
# CA S430
219 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0
# CA-1 S430
220 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0
# CB-1 S430
221 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0
# CB-1 G419
222 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0
# CA-1 G419
223 8.167 110.164 42.218 0 U 0.000e+000 0.00e+000 - 0 7 8 243 0
# CA G419
224 8.249 122.350 60.686 0 U 0.000e+000 0.00e+000 - 0 105 106 562 0
# CB S455
225 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0
# CB-1 S455
226 8.249 122.350 53.168 0 U 0.000e+000 0.00e+000 - 0 105 106 559 0
# CA S455
227 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0
# CA-1 S455
228 8.013 124.343 29.178 0 U 0.000e+000 0.00e+000 - 0 133 134 443 0
# CB K407
229 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0
# CA-1 K407
230 8.013 124.343 51.541 0 U 0.000e+000 0.00e+000 - 0 133 134 312 0
# CA K407
231 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0
# CB-1 K407
232 8.298 121.315 53.622 0 U 0.000e+000 0.00e+000 - 0 77 78 285 0
# CA E426
233 8.298 121.315 27.238 0 U 0.000e+000 0.00e+000 - 0 77 78 384 0
# CB E426
234 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0
# CB-1 E426
235 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0
# CA-1 E426
236 8.351 122.280 29.537 0 U 0.000e+000 0.00e+000 - 0 99 100 411 0
# CB M388
237 8.351 122.280 52.362 0 U 0.000e+000 0.00e+000 - 0 99 100 294 0
# CA M388
238 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0
# CB-1 M388
239 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0
# CA-1 M388
240 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0
# CB-1 A404
241 8.257 126.275 49.571 0 U 0.000e+000 0.00e+000 - 0 145 146 318 0
# CA A404
242 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0
# CA-1 A404
243 8.257 126.275 16.195 0 U 0.000e+000 0.00e+000 - 0 145 146 455 0
# CB A404
244 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0
# CA-1 S459
245 8.158 118.669 53.511 0 U 0.000e+000 0.00e+000 - 0 271 272 274 0
# CA S459
246 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0
# CB-1 S459
247 8.158 118.669 60.142 0 U 0.000e+000 0.00e+000 - 0 271 272 360 0
# CB S459
248 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0
# CB-1 T403
249 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0
# CA-1 T403
250 7.847 115.977 59.505 0 U 0.000e+000 0.00e+000 - 0 31 32 256 0
# CA T403
251 7.847 115.977 66.708 0 U 0.000e+000 0.00e+000 - 0 31 32 341 0
# CB T403
252 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0
# CA-1 G447
253 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0
# CB-1 G447
254 8.297 111.380 42.384 0 U 0.000e+000 0.00e+000 - 0 15 16 247 0
# CA G447
255 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0
# CB-1 E396
256 7.971 121.522 55.315 0 U 0.000e+000 0.00e+000 - 0 85 86 289 0
# CA E396
257 7.971 121.522 26.641 0 U 0.000e+000 0.00e+000 - 0 85 86 395 0
# CB E396
258 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0
# CA-1 E396
259 8.174 122.644 53.289 0 U 0.000e+000 0.00e+000 - 0 111 112 300 0
# CA R456
260 8.174 122.644 27.611 0 U 0.000e+000 0.00e+000 - 0 111 112 420 0
# CB R456
261 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0
# CA-1 R456
262 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0
# CB-1 R456
263 8.041 125.453 15.523 0 U 0.000e+000 0.00e+000 - 0 139 140 449 0
# CB A400
264 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0
# CA-1 A400
265 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0
# CB-1 A400
266 8.041 125.453 50.625 0 U 0.000e+000 0.00e+000 - 0 139 140 315 0
# CA A400
267 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0
# CA-1 T471
268 8.203 114.174 66.708 0 U 0.000e+000 0.00e+000 - 0 21 22 330 0
# CB T471
269 8.203 114.174 58.756 0 U 0.000e+000 0.00e+000 - 0 21 22 250 0
# CA T471
270 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0
# CB-1 T471
271 8.167 118.713 66.783 0 U 0.000e+000 0.00e+000 - 0 49 50 358 0
# CB T466
272 8.167 118.713 58.534 0 U 0.000e+000 0.00e+000 - 0 49 50 268 0
# CA T466
273 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0
# CB-1 T466
274 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0
# CA-1 T466
275 8.065 116.127 58.672 0 U 0.000e+000 0.00e+000 - 0 27 28 252 0
# CA T467
276 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0
# CB-1 T467
277 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0
# CA-1 T467
278 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 338 0
# CB T467
279 8.260 126.246 57.755 0 U 0.000e+000 0.00e+000 - 0 459 460 461 0
# CA I429
280 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0
# CB-1 I429
281 8.260 126.246 35.296 0 U 0.000e+000 0.00e+000 - 0 459 460 462 0
# CB I429
282 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0
# CA-1 I429
283 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0
# CB-1 I399
284 7.853 121.188 59.769 0 U 0.000e+000 0.00e+000 - 0 87 88 392 0
# CA I399
285 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0
# CA-1 I399
286 7.853 121.188 35.296 0 U 0.000e+000 0.00e+000 - 0 87 88 391 0
# CB I399
287 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0
# CB-1 Q441
288 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0
# CA-1 Q441
289 8.179 122.867 53.262 0 U 0.000e+000 0.00e+000 - 0 113 114 305 0
# CA Q441
290 8.179 122.867 26.193 0 U 0.000e+000 0.00e+000 - 0 113 114 422 0
# CB Q441
291 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0
# CA-1 S417
292 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0
# CB-1 S417
293 8.057 114.904 55.259 0 U 0.000e+000 0.00e+000 - 0 162 163 255 0
# CA S417
294 8.057 114.904 60.590 0 U 0.000e+000 0.00e+000 - 0 162 163 334 0
# CB S417
295 7.929 120.185 50.625 0 U 0.000e+000 0.00e+000 - 0 67 68 280 0
# CA Q434
296 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0
# CA-1 Q434
297 7.929 120.185 25.596 0 U 0.000e+000 0.00e+000 - 0 67 68 375 0
# CB Q434
298 7.893 112.847 66.857 0 U 0.000e+000 0.00e+000 - 0 19 20 329 0
# CB T448
299 7.893 112.847 58.617 0 U 0.000e+000 0.00e+000 - 0 19 20 249 0
# CA T448
300 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0
# CA-1 T448
301 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0
# CA-1 M464
302 8.389 122.342 29.700 0 U 0.000e+000 0.00e+000 - 0 97 98 409 0
# CB M464
303 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0
# CB-1 M464
304 8.389 122.342 52.374 0 U 0.000e+000 0.00e+000 - 0 97 98 295 0
# CA M464
305 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0
# CB-1 R463
306 8.190 124.799 27.611 0 U 0.000e+000 0.00e+000 - 0 131 132 441 0
# CB R463
307 8.190 124.799 53.067 0 U 0.000e+000 0.00e+000 - 0 131 132 311 0
# CA R463
308 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0
# CA-1 R463
309 7.745 120.376 35.221 0 U 0.000e+000 0.00e+000 - 0 69 70 377 0
# CB I395
310 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0
# CB-1 I395
311 7.745 120.376 60.448 0 U 0.000e+000 0.00e+000 - 0 69 70 281 0
# CA I395
312 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0
# CA-1 I395
313 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0
# CA-1 S458
314 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 350 0
# CB S458
315 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 267 0
# CA S458
316 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0
# CB-1 S458
317 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0
# CA-1 I440
318 8.144 122.294 35.445 0 U 0.000e+000 0.00e+000 - 0 103 104 418 0
# CB I440
319 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0
# CB-1 I440
320 8.144 122.294 58.867 0 U 0.000e+000 0.00e+000 - 0 103 104 299 0
# CA I440
321 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0
# CB-1 S468
322 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0
# CA-1 S468
323 8.194 117.833 55.315 0 U 0.000e+000 0.00e+000 - 0 41 42 261 0
# CA S468
324 8.194 117.833 60.888 0 U 0.000e+000 0.00e+000 - 0 41 42 353 0
# CB S468
;
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 . . . Hz . . . . . . 51895 3
2 . . C 13 C . . . Hz . . . . . . 51895 3
3 . . N 15 N . . . Hz . . . . . . 51895 3
stop_
save_