######################### # Spectral peak lists # ######################### 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 51895 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name TAK1_hsqc _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 1 _Spectral_peak_list.Experiment_name '2D 1H-15N 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 ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 8.095 122.823 0 U 0.000e+000 0.00e+000 - 0 221 222 0 # H/N K474 2 7.841 121.403 0 U 0.000e+000 0.00e+000 - 0 89 90 0 # H/N V424 3 8.265 122.697 0 U 0.000e+000 0.00e+000 - 0 109 110 0 # H/N R413 4 8.328 110.303 0 U 0.000e+000 0.00e+000 - 0 5 6 0 # H/N G385 5 8.129 117.692 0 U 0.000e+000 0.00e+000 - 0 45 46 0 # H/N S472 6 7.828 112.021 0 U 0.000e+000 0.00e+000 - 0 17 18 0 # H/N T402 7 7.941 121.976 0 U 0.000e+000 0.00e+000 - 0 91 92 0 # H/N V462 8 8.348 124.715 0 U 0.000e+000 0.00e+000 - 0 129 130 0 # H/N E449 9 8.379 110.865 0 U 0.000e+000 0.00e+000 - 0 13 14 0 # H/N G411 10 8.217 115.977 0 U 0.000e+000 0.00e+000 - 0 25 26 0 # H/N S461 11 8.125 121.045 0 U 0.000e+000 0.00e+000 - 0 75 76 0 # H/N M392 12 8.145 123.154 0 U 0.000e+000 0.00e+000 - 0 117 118 0 # H/N I465 13 8.107 121.506 0 U 0.000e+000 0.00e+000 - 0 79 80 0 # H/N V453 14 8.311 123.321 0 U 0.000e+000 0.00e+000 - 0 123 124 0 # H/N E473 15 7.975 125.469 0 U 0.000e+000 0.00e+000 - 0 141 142 0 # H/N A416 16 7.883 118.853 0 U 0.000e+000 0.00e+000 - 0 53 54 0 # H/N Y405 17 7.838 119.596 0 U 0.000e+000 0.00e+000 - 0 65 66 0 # H/N R398 18 8.114 118.628 0 U 0.000e+000 0.00e+000 - 0 182 183 0 # H/N N420 19 8.382 123.428 0 U 0.000e+000 0.00e+000 - 0 125 126 0 # H/N K414 20 8.168 116.698 0 U 0.000e+000 0.00e+000 - 0 33 34 0 # H/N S457 21 7.822 121.112 0 U 0.000e+000 0.00e+000 - 0 204 205 0 # H/N A401 22 8.038 121.440 0 U 0.000e+000 0.00e+000 - 0 575 576 0 # H/N D442 23 8.116 118.704 0 U 0.000e+000 0.00e+000 - 0 51 52 0 # H/N D391 24 7.958 119.557 0 U 0.000e+000 0.00e+000 - 0 63 64 0 # H/N Q452 25 8.051 123.170 0 U 0.000e+000 0.00e+000 - 0 119 120 0 # H/N A397 26 8.174 122.577 0 U 0.000e+000 0.00e+000 - 0 582 583 0 # H/N 86 27 7.997 120.878 0 U 0.000e+000 0.00e+000 - 0 73 74 0 # H/N H412 28 8.191 117.745 0 U 0.000e+000 0.00e+000 - 0 176 177 0 # H/N T446 29 8.092 122.724 0 U 0.000e+000 0.00e+000 - 0 115 116 0 # H/N L443 30 8.181 126.128 0 U 0.000e+000 0.00e+000 - 0 143 144 0 # H/N V428 31 7.696 118.044 0 U 0.000e+000 0.00e+000 - 0 57 58 0 # H/N 29 32 8.244 122.565 0 U 0.000e+000 0.00e+000 - 0 107 108 0 # H/N E394 33 8.012 115.810 0 U 0.000e+000 0.00e+000 - 0 29 30 0 # H/N T415 34 8.125 110.627 0 U 0.000e+000 0.00e+000 - 0 9 10 0 # H/N G469 35 8.041 121.436 0 U 0.000e+000 0.00e+000 - 0 207 208 0 # H/N D423 36 8.180 118.326 0 U 0.000e+000 0.00e+000 - 0 47 48 0 # H/N N432 37 8.091 121.642 0 U 0.000e+000 0.00e+000 - 0 81 82 0 # H/N F418 38 8.194 117.768 0 U 0.000e+000 0.00e+000 - 0 570 571 0 # H/N 84 39 8.123 125.165 0 U 0.000e+000 0.00e+000 - 0 135 136 0 # H/N L422 40 8.340 122.096 0 U 0.000e+000 0.00e+000 - 0 589 590 0 # H/N 87 41 8.378 117.868 0 U 0.000e+000 0.00e+000 - 0 39 40 0 # H/N S439 42 8.399 108.988 0 U 0.000e+000 0.00e+000 - 0 1 2 0 # H/N G451 43 7.944 122.620 0 U 0.000e+000 0.00e+000 - 0 93 94 0 # H/N V445 44 8.372 123.402 0 U 0.000e+000 0.00e+000 - 0 127 128 0 # H/N R438 45 8.312 119.310 0 U 0.000e+000 0.00e+000 - 0 59 60 0 # H/N S454 46 8.275 108.981 0 U 0.000e+000 0.00e+000 - 0 3 4 0 # H/N G433 47 8.361 121.801 0 U 0.000e+000 0.00e+000 - 0 95 96 0 # H/N R436 48 8.329 117.138 0 U 0.000e+000 0.00e+000 - 0 37 38 0 # H/N S393 49 8.071 119.453 0 U 0.000e+000 0.00e+000 - 0 61 62 0 # H/N K386 50 8.345 110.920 0 U 0.000e+000 0.00e+000 - 0 11 12 0 # H/N G431 51 8.346 122.541 0 U 0.000e+000 0.00e+000 - 0 101 102 0 # H/N E384 52 7.810 126.855 0 U 0.000e+000 0.00e+000 - 0 147 148 0 # H/N I427 53 8.012 121.337 0 U 0.000e+000 0.00e+000 - 0 83 84 0 # H/N I421 54 8.310 125.492 0 U 0.000e+000 0.00e+000 - 0 137 138 0 # H/N A390 55 8.156 116.993 0 U 0.000e+000 0.00e+000 - 0 35 36 0 # H/N S389 56 8.067 114.863 0 U 0.000e+000 0.00e+000 - 0 23 24 0 # H/N T444 57 8.300 123.050 0 U 0.000e+000 0.00e+000 - 0 121 122 0 # H/N R437 58 7.763 117.552 0 U 0.000e+000 0.00e+000 - 0 55 56 0 # H/N S406 59 8.290 120.543 0 U 0.000e+000 0.00e+000 - 0 71 72 0 # H/N S430 60 8.167 110.164 0 U 0.000e+000 0.00e+000 - 0 7 8 0 # H/N G419 61 8.249 122.350 0 U 0.000e+000 0.00e+000 - 0 105 106 0 # H/N S455 62 8.013 124.343 0 U 0.000e+000 0.00e+000 - 0 133 134 0 # H/N K407 63 8.298 121.315 0 U 0.000e+000 0.00e+000 - 0 77 78 0 # H/N E426 64 8.351 122.280 0 U 0.000e+000 0.00e+000 - 0 99 100 0 # H/N M388 65 8.257 126.275 0 U 0.000e+000 0.00e+000 - 0 145 146 0 # H/N A404 66 8.158 118.669 0 U 0.000e+000 0.00e+000 - 0 271 272 0 # H/N S459 67 7.847 115.977 0 U 0.000e+000 0.00e+000 - 0 31 32 0 # H/N T403 68 8.297 111.380 0 U 0.000e+000 0.00e+000 - 0 15 16 0 # H/N G447 69 7.971 121.522 0 U 0.000e+000 0.00e+000 - 0 85 86 0 # H/N E396 70 8.174 122.644 0 U 0.000e+000 0.00e+000 - 0 111 112 0 # H/N R456 71 8.041 125.453 0 U 0.000e+000 0.00e+000 - 0 139 140 0 # H/N A400 72 8.203 114.174 0 U 0.000e+000 0.00e+000 - 0 21 22 0 # H/N T471 73 8.167 118.713 0 U 0.000e+000 0.00e+000 - 0 49 50 0 # H/N T466 74 8.065 116.127 0 U 0.000e+000 0.00e+000 - 0 27 28 0 # H/N T467 75 8.260 126.246 0 U 0.000e+000 0.00e+000 - 0 459 460 0 # H/N I429 76 7.853 121.188 0 U 0.000e+000 0.00e+000 - 0 87 88 0 # H/N I399 77 8.179 122.867 0 U 0.000e+000 0.00e+000 - 0 113 114 0 # H/N Q441 78 8.057 114.904 0 U 0.000e+000 0.00e+000 - 0 162 163 0 # H/N S417 79 7.929 120.185 0 U 0.000e+000 0.00e+000 - 0 67 68 0 # H/N Q434 80 7.893 112.847 0 U 0.000e+000 0.00e+000 - 0 19 20 0 # H/N T448 81 8.389 122.342 0 U 0.000e+000 0.00e+000 - 0 97 98 0 # H/N M464 82 8.190 124.799 0 U 0.000e+000 0.00e+000 - 0 131 132 0 # H/N R463 83 7.745 120.376 0 U 0.000e+000 0.00e+000 - 0 69 70 0 # H/N I395 84 8.237 117.956 0 U 0.000e+000 0.00e+000 - 0 43 44 0 # H/N S458 85 8.144 122.294 0 U 0.000e+000 0.00e+000 - 0 103 104 0 # H/N I440 86 8.194 117.833 0 U 0.000e+000 0.00e+000 - 0 41 42 0 # H/N 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 1 2 . . N 15 N . . . Hz . . . . . . 51895 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name TAK1_hnca _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 2 _Spectral_peak_list.Experiment_name '3D HNCA' _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 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 8.095 122.823 58.034 0 U 0.000e+000 0.00e+000 - 0 221 222 302 0 # CA K474 3 7.841 121.403 56.710 0 U 0.000e+000 0.00e+000 - 0 89 90 390 0 # CA V424 4 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 5 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 6 8.265 122.697 52.401 0 U 0.000e+000 0.00e+000 - 0 109 110 298 0 # CA R413 7 8.328 110.303 42.218 0 U 0.000e+000 0.00e+000 - 0 5 6 242 0 # CA G385 8 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 9 8.129 117.692 60.888 0 U 0.000e+000 0.00e+000 - 0 45 46 351 0 # CB S472 10 8.129 117.692 55.315 0 U 0.000e+000 0.00e+000 - 0 45 46 262 0 # CA S472 11 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 12 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 13 7.828 112.021 59.755 0 U 0.000e+000 0.00e+000 - 0 17 18 248 0 # CA T402 14 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 15 7.941 121.976 59.311 0 U 0.000e+000 0.00e+000 - 0 91 92 291 0 # CA V462 16 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 17 8.348 124.715 51.652 0 U 0.000e+000 0.00e+000 - 0 129 130 310 0 # CA E449 18 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 19 8.379 110.865 42.523 0 U 0.000e+000 0.00e+000 - 0 13 14 246 0 # CA G411 20 8.217 115.977 55.509 0 U 0.000e+000 0.00e+000 - 0 25 26 251 0 # CA S461 21 8.217 115.977 60.814 0 U 0.000e+000 0.00e+000 - 0 25 26 339 0 # CB S461 22 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 23 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 24 8.125 121.045 53.040 0 U 0.000e+000 0.00e+000 - 0 75 76 284 0 # CA M392 25 8.145 123.154 58.145 0 U 0.000e+000 0.00e+000 - 0 117 118 303 0 # CA I465 26 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 27 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 28 8.107 121.506 59.588 0 U 0.000e+000 0.00e+000 - 0 79 80 286 0 # CA V453 29 8.311 123.321 53.705 0 U 0.000e+000 0.00e+000 - 0 123 124 307 0 # CA E473 30 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 31 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 32 7.975 125.469 49.932 0 U 0.000e+000 0.00e+000 - 0 141 142 316 0 # CA A416 33 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 34 7.883 118.853 55.176 0 U 0.000e+000 0.00e+000 - 0 53 54 275 0 # CA Y405 35 7.838 119.596 54.871 0 U 0.000e+000 0.00e+000 - 0 65 66 279 0 # CA R398 36 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 37 8.114 118.628 50.098 0 U 0.000e+000 0.00e+000 - 0 182 183 270 0 # CA N420 38 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 39 8.382 123.428 53.317 0 U 0.000e+000 0.00e+000 - 0 125 126 308 0 # CA K414 40 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 41 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 42 8.168 116.698 60.739 0 U 0.000e+000 0.00e+000 - 0 33 34 342 0 # CB S457 43 8.168 116.698 55.426 0 U 0.000e+000 0.00e+000 - 0 33 34 257 0 # CA S457 44 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 45 7.822 121.112 50.348 0 U 0.000e+000 0.00e+000 - 0 204 205 478 0 # CA A401 46 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 47 8.038 121.440 51.480 0 U 0.000e+000 0.00e+000 - 0 575 576 578 0 # CA D442 48 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 49 8.116 118.704 51.541 0 U 0.000e+000 0.00e+000 - 0 51 52 269 0 # CA D391 50 7.958 119.557 52.762 0 U 0.000e+000 0.00e+000 - 0 63 64 278 0 # CA Q452 51 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 52 8.051 123.170 50.958 0 U 0.000e+000 0.00e+000 - 0 119 120 304 0 # CA A397 53 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 54 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 55 7.997 120.878 53.206 0 U 0.000e+000 0.00e+000 - 0 73 74 283 0 # CA H412 56 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 57 8.191 117.745 59.005 0 U 0.000e+000 0.00e+000 - 0 176 177 265 0 # CA T446 58 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 59 8.092 122.724 52.374 0 U 0.000e+000 0.00e+000 - 0 115 116 301 0 # CA L443 60 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 61 8.181 126.128 59.283 0 U 0.000e+000 0.00e+000 - 0 143 144 317 0 # CA V428 62 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 63 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 64 7.696 118.044 50.209 0 U 0.000e+000 0.00e+000 - 0 57 58 264 0 # CA 29 65 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 66 8.244 122.565 55.259 0 U 0.000e+000 0.00e+000 - 0 107 108 297 0 # CA E394 67 8.012 115.810 58.756 0 U 0.000e+000 0.00e+000 - 0 29 30 253 0 # CA T415 68 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 69 8.125 110.627 41.635 0 U 0.000e+000 0.00e+000 - 0 9 10 244 0 # CA G469 70 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 71 8.041 121.436 51.422 0 U 0.000e+000 0.00e+000 - 0 207 208 290 0 # CA D423 72 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 73 8.180 118.326 50.237 0 U 0.000e+000 0.00e+000 - 0 47 48 266 0 # CA N432 74 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 75 8.091 121.642 55.065 0 U 0.000e+000 0.00e+000 - 0 81 82 287 0 # CA F418 76 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 77 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 78 8.194 117.768 55.222 0 U 0.000e+000 0.00e+000 - 0 570 571 573 0 # CA 84 79 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 80 8.123 125.165 51.985 0 U 0.000e+000 0.00e+000 - 0 135 136 313 0 # CA L422 81 8.340 122.096 53.283 0 U 0.000e+000 0.00e+000 - 0 589 590 594 0 # CA 87 82 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 83 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 84 8.378 117.868 60.963 0 U 0.000e+000 0.00e+000 - 0 39 40 348 0 # CB S439 85 8.378 117.868 55.037 0 U 0.000e+000 0.00e+000 - 0 39 40 260 0 # CA S439 86 8.399 108.988 42.329 0 U 0.000e+000 0.00e+000 - 0 1 2 240 0 # CA G451 87 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 88 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 89 7.944 122.620 59.422 0 U 0.000e+000 0.00e+000 - 0 93 94 293 0 # CA V445 90 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 91 8.372 123.402 53.262 0 U 0.000e+000 0.00e+000 - 0 127 128 309 0 # CA R438 92 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 93 8.312 119.310 60.739 0 U 0.000e+000 0.00e+000 - 0 59 60 369 0 # CB S454 94 8.312 119.310 55.398 0 U 0.000e+000 0.00e+000 - 0 59 60 276 0 # CA S454 95 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 96 8.275 108.981 42.329 0 U 0.000e+000 0.00e+000 - 0 3 4 241 0 # CA G433 97 8.361 121.801 53.040 0 U 0.000e+000 0.00e+000 - 0 95 96 292 0 # CA R436 98 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 99 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 100 8.329 117.138 60.515 0 U 0.000e+000 0.00e+000 - 0 37 38 346 0 # CB S393 101 8.329 117.138 56.702 0 U 0.000e+000 0.00e+000 - 0 37 38 259 0 # CA S393 102 8.071 119.453 53.317 0 U 0.000e+000 0.00e+000 - 0 61 62 277 0 # CA K386 103 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 104 8.345 110.920 42.606 0 U 0.000e+000 0.00e+000 - 0 11 12 245 0 # CA G431 105 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 106 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 107 8.346 122.541 53.900 0 U 0.000e+000 0.00e+000 - 0 101 102 296 0 # CA E384 108 7.810 126.855 54.677 0 U 0.000e+000 0.00e+000 - 0 147 148 319 0 # CA I427 109 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 110 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 111 8.012 121.337 58.561 0 U 0.000e+000 0.00e+000 - 0 83 84 288 0 # CA I421 112 8.310 125.492 50.015 0 U 0.000e+000 0.00e+000 - 0 137 138 314 0 # CA A390 113 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 114 8.156 116.993 55.370 0 U 0.000e+000 0.00e+000 - 0 35 36 258 0 # CA S389 115 8.156 116.993 60.888 0 U 0.000e+000 0.00e+000 - 0 35 36 344 0 # CB S389 116 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 117 8.067 114.863 59.644 0 U 0.000e+000 0.00e+000 - 0 23 24 254 0 # CA T444 118 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 119 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 120 8.300 123.050 53.360 0 U 0.000e+000 0.00e+000 - 0 121 122 306 0 # CA R437 121 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 122 7.763 117.552 54.982 0 U 0.000e+000 0.00e+000 - 0 55 56 263 0 # CA S406 123 7.763 117.552 60.963 0 U 0.000e+000 0.00e+000 - 0 55 56 366 0 # CB S406 124 8.290 120.543 60.814 0 U 0.000e+000 0.00e+000 - 0 71 72 379 0 # CB S430 125 8.290 120.543 55.343 0 U 0.000e+000 0.00e+000 - 0 71 72 282 0 # CA S430 126 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 127 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 128 8.167 110.164 42.218 0 U 0.000e+000 0.00e+000 - 0 7 8 243 0 # CA G419 129 8.249 122.350 60.686 0 U 0.000e+000 0.00e+000 - 0 105 106 562 0 # CB S455 130 8.249 122.350 53.168 0 U 0.000e+000 0.00e+000 - 0 105 106 559 0 # CA S455 131 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 132 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 133 8.013 124.343 51.541 0 U 0.000e+000 0.00e+000 - 0 133 134 312 0 # CA K407 134 8.298 121.315 53.622 0 U 0.000e+000 0.00e+000 - 0 77 78 285 0 # CA E426 135 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 136 8.351 122.280 52.362 0 U 0.000e+000 0.00e+000 - 0 99 100 294 0 # CA M388 137 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 138 8.257 126.275 49.571 0 U 0.000e+000 0.00e+000 - 0 145 146 318 0 # CA A404 139 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 140 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 141 8.158 118.669 53.511 0 U 0.000e+000 0.00e+000 - 0 271 272 274 0 # CA S459 142 8.158 118.669 60.142 0 U 0.000e+000 0.00e+000 - 0 271 272 360 0 # CB S459 143 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 144 7.847 115.977 59.505 0 U 0.000e+000 0.00e+000 - 0 31 32 256 0 # CA T403 145 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 146 8.297 111.380 42.384 0 U 0.000e+000 0.00e+000 - 0 15 16 247 0 # CA G447 147 7.971 121.522 55.315 0 U 0.000e+000 0.00e+000 - 0 85 86 289 0 # CA E396 148 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 149 8.174 122.644 53.289 0 U 0.000e+000 0.00e+000 - 0 111 112 300 0 # CA R456 150 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 151 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 152 8.041 125.453 50.625 0 U 0.000e+000 0.00e+000 - 0 139 140 315 0 # CA A400 153 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 154 8.203 114.174 58.756 0 U 0.000e+000 0.00e+000 - 0 21 22 250 0 # CA T471 155 8.167 118.713 58.534 0 U 0.000e+000 0.00e+000 - 0 49 50 268 0 # CA T466 156 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 157 8.065 116.127 58.672 0 U 0.000e+000 0.00e+000 - 0 27 28 252 0 # CA T467 158 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 159 8.260 126.246 57.755 0 U 0.000e+000 0.00e+000 - 0 459 460 461 0 # CA I429 160 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 161 7.853 121.188 59.769 0 U 0.000e+000 0.00e+000 - 0 87 88 392 0 # CA I399 162 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 163 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 164 8.179 122.867 53.262 0 U 0.000e+000 0.00e+000 - 0 113 114 305 0 # CA Q441 165 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 166 8.057 114.904 55.259 0 U 0.000e+000 0.00e+000 - 0 162 163 255 0 # CA S417 167 8.057 114.904 60.590 0 U 0.000e+000 0.00e+000 - 0 162 163 334 0 # CB S417 168 7.929 120.185 50.625 0 U 0.000e+000 0.00e+000 - 0 67 68 280 0 # CA Q434 169 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 170 7.893 112.847 58.617 0 U 0.000e+000 0.00e+000 - 0 19 20 249 0 # CA T448 171 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 172 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 173 8.389 122.342 52.374 0 U 0.000e+000 0.00e+000 - 0 97 98 295 0 # CA M464 174 8.190 124.799 53.067 0 U 0.000e+000 0.00e+000 - 0 131 132 311 0 # CA R463 175 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 176 7.745 120.376 60.448 0 U 0.000e+000 0.00e+000 - 0 69 70 281 0 # CA I395 177 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 178 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 179 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 350 0 # CB S458 180 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 267 0 # CA S458 181 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 182 8.144 122.294 58.867 0 U 0.000e+000 0.00e+000 - 0 103 104 299 0 # CA I440 183 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 184 8.194 117.833 55.315 0 U 0.000e+000 0.00e+000 - 0 41 42 261 0 # CA S468 185 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 2 2 . . C 13 C . . . Hz . . . . . . 51895 2 3 . . N 15 N . . . Hz . . . . . . 51895 2 stop_ save_ ######################### # Spectral peak lists # ######################### 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 1 8.095 122.823 38.877 0 U 0.000e+000 0.00e+000 - 0 221 222 424 0 # 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 16 8.129 117.692 60.888 0 U 0.000e+000 0.00e+000 - 0 45 46 351 0 # CB S472 17 8.129 117.692 55.315 0 U 0.000e+000 0.00e+000 - 0 45 46 262 0 # 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 135 8.091 121.642 55.065 0 U 0.000e+000 0.00e+000 - 0 81 82 287 0 # 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_ ######################### # Spectral peak lists # ######################### 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 51895 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name TAK1_cbcaconh _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 4 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _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 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 8.095 122.823 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0 # CB-1 K474 3 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0 # CB-1 V424 4 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 5 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 6 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0 # CB-1 R413 7 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0 # CB-1 G385 8 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 9 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 10 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0 # CB-1 S472 11 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 12 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0 # CB-1 T402 13 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 14 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0 # CB-1 V462 15 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0 # CB-1 E449 16 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 17 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 18 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0 # CB-1 G411 19 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0 # CB-1 S461 20 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 21 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 22 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0 # CB-1 M392 23 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 24 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0 # CB-1 I465 25 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0 # CB-1 V453 26 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 27 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0 # CB-1 E473 28 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 29 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0 # CB-1 A416 30 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 31 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 32 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0 # CB-1 Y405 33 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0 # CB-1 R398 34 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 35 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 36 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 37 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0 # CB-1 K414 38 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0 # CB-1 S457 39 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 40 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 41 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0 # CB-1 A401 42 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0 # CB-1 D442 43 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 44 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 45 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0 # CB-1 D391 46 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 47 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 48 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0 # CB-1 A397 49 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 50 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0 # CB-1 86 51 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 52 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0 # CB-1 T446 53 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 54 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 55 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0 # CB-1 L443 56 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0 # CB-1 V428 57 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 58 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 59 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0 # CB-1 E394 60 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 61 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 62 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0 # CB-1 T415 63 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 64 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0 # CB-1 G469 65 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0 # CB-1 D423 66 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 67 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 68 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0 # CB-1 F418 69 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 70 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 71 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 72 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0 # CB-1 L422 73 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0 # CB-1 87 74 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 75 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0 # CB-1 S439 76 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 77 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0 # CB-1 G451 78 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 79 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 80 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0 # CB-1 V445 81 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0 # CB-1 R438 82 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 83 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 84 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0 # CB-1 S454 85 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0 # CB-1 G433 86 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 87 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0 # CB-1 R436 88 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 89 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 90 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0 # CB-1 S393 91 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 92 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0 # CB-1 G431 93 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 94 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 95 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0 # CB-1 E384 96 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0 # CB-1 I427 97 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 98 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0 # CB-1 I421 99 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 100 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 101 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0 # CB-1 A390 102 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0 # CB-1 S389 103 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 104 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0 # CB-1 T444 105 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 106 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 107 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0 # CB-1 R437 108 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0 # CB-1 S406 109 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 110 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 111 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0 # CB-1 S430 112 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0 # CB-1 G419 113 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 114 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0 # CB-1 S455 115 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 116 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 117 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0 # CB-1 K407 118 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0 # CB-1 E426 119 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 120 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0 # CB-1 M388 121 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 122 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0 # CB-1 A404 123 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 124 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 125 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0 # CB-1 S459 126 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0 # CB-1 T403 127 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 128 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 129 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0 # CB-1 G447 130 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0 # CB-1 E396 131 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 132 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 133 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0 # CB-1 R456 134 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 135 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0 # CB-1 A400 136 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 137 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0 # CB-1 T471 138 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0 # CB-1 T466 139 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 140 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0 # CB-1 T467 141 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 142 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0 # CB-1 I429 143 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 144 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0 # CB-1 I399 145 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 146 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0 # CB-1 Q441 147 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 148 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 149 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0 # CB-1 S417 150 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 151 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 152 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 153 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0 # CB-1 M464 154 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0 # CB-1 R463 155 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 156 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0 # CB-1 I395 157 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 158 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 159 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0 # CB-1 S458 160 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 161 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0 # CB-1 I440 162 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0 # CB-1 S468 163 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 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 4 2 . . C 13 C . . . Hz . . . . . . 51895 4 3 . . N 15 N . . . Hz . . . . . . 51895 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name TAK1_hncoca _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 5 _Spectral_peak_list.Experiment_name '3D HN(CO)CA' _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 1 8.095 122.823 53.650 0 U 0.000e+000 0.00e+000 - 0 221 222 223 0 # CA-1 K474 2 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 3 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 4 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 5 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 6 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 7 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 8 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 9 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 10 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 11 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 12 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 13 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 14 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 15 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 16 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 17 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 18 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 19 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 20 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 21 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 22 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 23 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 24 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 25 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 26 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 27 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 28 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 29 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 30 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 31 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 32 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 33 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 34 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 35 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 36 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 37 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 38 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 39 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 40 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 41 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 42 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 43 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 44 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 45 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 46 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 47 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 48 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 49 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 50 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 51 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 52 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 53 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 54 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 55 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 56 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 57 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 58 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 59 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 60 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 61 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 62 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 63 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 64 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 65 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 66 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 67 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 68 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 69 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 70 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 71 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 72 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 73 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 74 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 75 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 76 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 77 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 78 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 79 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 80 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 81 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 82 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 83 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 84 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 85 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 86 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 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 5 2 . . C 13 C . . . Hz . . . . . . 51895 5 3 . . N 15 N . . . Hz . . . . . . 51895 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 51895 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name TAK1_ccconh _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 6 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _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 1 8.095 122.823 33.286 0 U 0.000e+000 0.00e+000 - 0 221 222 588 0 # CG-1 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 27.312 0 U 0.000e+000 0.00e+000 - 0 221 222 425 0 # CB-1 K474 4 7.841 121.403 37.907 0 U 0.000e+000 0.00e+000 - 0 89 90 393 0 # CB-1 V424 5 7.841 121.403 51.402 0 U 0.000e+000 0.00e+000 - 0 89 90 203 0 # CA-1 V424 6 8.265 122.697 53.151 0 U 0.000e+000 0.00e+000 - 0 109 110 214 0 # CA-1 R413 7 8.265 122.697 29.924 0 U 0.000e+000 0.00e+000 - 0 109 110 415 0 # CB-1 R413 8 8.328 110.303 27.014 0 U 0.000e+000 0.00e+000 - 0 5 6 324 0 # CB-1 G385 9 8.328 110.303 33.048 0 U 0.000e+000 0.00e+000 - 0 5 6 482 0 # CG-1 G385 10 8.328 110.303 53.900 0 U 0.000e+000 0.00e+000 - 0 5 6 152 0 # CA-1 G385 11 8.129 117.692 18.447 0 U 0.000e+000 0.00e+000 - 0 45 46 574 0 # CG2-1 S472 12 8.129 117.692 58.700 0 U 0.000e+000 0.00e+000 - 0 45 46 175 0 # CA-1 S472 13 8.129 117.692 66.708 0 U 0.000e+000 0.00e+000 - 0 45 46 352 0 # CB-1 S472 14 7.828 112.021 50.292 0 U 0.000e+000 0.00e+000 - 0 17 18 158 0 # CA-1 T402 15 7.828 112.021 15.747 0 U 0.000e+000 0.00e+000 - 0 17 18 328 0 # CB-1 T402 16 7.941 121.976 55.509 0 U 0.000e+000 0.00e+000 - 0 91 92 226 0 # CA-1 V462 17 7.941 121.976 60.590 0 U 0.000e+000 0.00e+000 - 0 91 92 397 0 # CB-1 V462 18 8.348 124.715 18.507 0 U 0.000e+000 0.00e+000 - 0 129 130 527 0 # CG2-1 E449 19 8.348 124.715 66.783 0 U 0.000e+000 0.00e+000 - 0 129 130 440 0 # CB-1 E449 20 8.348 124.715 58.534 0 U 0.000e+000 0.00e+000 - 0 129 130 231 0 # CA-1 E449 21 8.379 110.865 60.060 0 U 0.000e+000 0.00e+000 - 0 13 14 155 0 # CA-1 G411 22 8.379 110.865 31.192 0 U 0.000e+000 0.00e+000 - 0 13 14 477 0 # CB-1 G411 23 8.217 115.977 28.954 0 U 0.000e+000 0.00e+000 - 0 25 26 340 0 # CB-1 S461 24 8.217 115.977 47.709 0 U 0.000e+000 0.00e+000 - 0 25 26 536 0 # CD-1 S461 25 8.217 115.977 24.086 0 U 0.000e+000 0.00e+000 - 0 25 26 535 0 # CG-1 S461 26 8.217 115.977 60.448 0 U 0.000e+000 0.00e+000 - 0 25 26 167 0 # CA-1 S461 27 8.125 121.045 51.569 0 U 0.000e+000 0.00e+000 - 0 75 76 196 0 # CA-1 M392 28 8.125 121.045 37.907 0 U 0.000e+000 0.00e+000 - 0 75 76 383 0 # CB-1 M392 29 8.145 123.154 52.374 0 U 0.000e+000 0.00e+000 - 0 117 118 218 0 # CA-1 I465 30 8.145 123.154 28.716 0 U 0.000e+000 0.00e+000 - 0 117 118 541 0 # CG-1 I465 31 8.145 123.154 29.849 0 U 0.000e+000 0.00e+000 - 0 117 118 430 0 # CB-1 I465 32 8.107 121.506 26.417 0 U 0.000e+000 0.00e+000 - 0 79 80 405 0 # CB-1 V453 33 8.107 121.506 52.707 0 U 0.000e+000 0.00e+000 - 0 79 80 198 0 # CA-1 V453 34 8.107 121.506 30.556 0 U 0.000e+000 0.00e+000 - 0 79 80 530 0 # CG-1 V453 35 8.311 123.321 60.739 0 U 0.000e+000 0.00e+000 - 0 123 124 433 0 # CB-1 E473 36 8.311 123.321 55.370 0 U 0.000e+000 0.00e+000 - 0 123 124 228 0 # CA-1 E473 37 7.975 125.469 66.634 0 U 0.000e+000 0.00e+000 - 0 141 142 452 0 # CB-1 A416 38 7.975 125.469 59.161 0 U 0.000e+000 0.00e+000 - 0 141 142 237 0 # CA-1 A416 39 7.975 125.469 18.447 0 U 0.000e+000 0.00e+000 - 0 141 142 501 0 # CG2-1 A416 40 7.883 118.853 49.987 0 U 0.000e+000 0.00e+000 - 0 53 54 185 0 # CA-1 Y405 41 7.883 118.853 15.822 0 U 0.000e+000 0.00e+000 - 0 53 54 365 0 # CB-1 Y405 42 7.838 119.596 15.374 0 U 0.000e+000 0.00e+000 - 0 65 66 374 0 # CB-1 R398 43 7.838 119.596 50.958 0 U 0.000e+000 0.00e+000 - 0 65 66 191 0 # CA-1 R398 44 8.114 118.628 42.273 0 U 0.000e+000 0.00e+000 - 0 182 183 184 0 # CA-1 N420 45 8.382 123.428 40.230 0 U 0.000e+000 0.00e+000 - 0 125 126 496 0 # CD-1 K414 46 8.382 123.428 52.669 0 U 0.000e+000 0.00e+000 - 0 125 126 230 0 # CA-1 K414 47 8.382 123.428 27.870 0 U 0.000e+000 0.00e+000 - 0 125 126 481 0 # CB-1 K414 48 8.382 123.428 23.967 0 U 0.000e+000 0.00e+000 - 0 125 126 497 0 # CG-1 K414 49 8.168 116.698 27.462 0 U 0.000e+000 0.00e+000 - 0 33 34 343 0 # CB-1 S457 50 8.168 116.698 23.967 0 U 0.000e+000 0.00e+000 - 0 33 34 533 0 # CG-1 S457 51 8.168 116.698 53.345 0 U 0.000e+000 0.00e+000 - 0 33 34 169 0 # CA-1 S457 52 8.168 116.698 40.230 0 U 0.000e+000 0.00e+000 - 0 33 34 534 0 # CD-1 S457 53 7.822 121.112 50.598 0 U 0.000e+000 0.00e+000 - 0 204 205 206 0 # CA-1 A401 54 7.822 121.112 15.523 0 U 0.000e+000 0.00e+000 - 0 204 205 388 0 # CB-1 A401 55 8.038 121.440 26.013 0 U 0.000e+000 0.00e+000 - 0 575 576 579 0 # CB-1 D442 56 8.038 121.440 53.341 0 U 0.000e+000 0.00e+000 - 0 575 576 577 0 # CA-1 D442 57 8.038 121.440 30.674 0 U 0.000e+000 0.00e+000 - 0 575 576 581 0 # CG-1 D442 58 8.116 118.704 50.070 0 U 0.000e+000 0.00e+000 - 0 51 52 181 0 # CA-1 D391 59 8.116 118.704 15.896 0 U 0.000e+000 0.00e+000 - 0 51 52 362 0 # CB-1 D391 60 7.958 119.557 42.356 0 U 0.000e+000 0.00e+000 - 0 63 64 190 0 # CA-1 Q452 61 8.051 123.170 33.523 0 U 0.000e+000 0.00e+000 - 0 119 120 488 0 # CG-1 A397 62 8.051 123.170 55.370 0 U 0.000e+000 0.00e+000 - 0 119 120 224 0 # CA-1 A397 63 8.051 123.170 26.641 0 U 0.000e+000 0.00e+000 - 0 119 120 428 0 # CB-1 A397 64 8.174 122.577 55.529 0 U 0.000e+000 0.00e+000 - 0 582 583 584 0 # CA-1 86 65 8.174 122.577 27.870 0 U 0.000e+000 0.00e+000 - 0 582 583 585 0 # CB-1 86 66 7.997 120.878 42.384 0 U 0.000e+000 0.00e+000 - 0 73 74 195 0 # CA-1 H412 67 8.191 117.745 18.269 0 U 0.000e+000 0.00e+000 - 0 176 177 524 0 # CG1-1 T446 68 8.191 117.745 29.551 0 U 0.000e+000 0.00e+000 - 0 176 177 468 0 # CB-1 T446 69 8.191 117.745 59.227 0 U 0.000e+000 0.00e+000 - 0 176 177 178 0 # CA-1 T446 70 8.191 117.745 17.795 0 U 0.000e+000 0.00e+000 - 0 176 177 525 0 # CG2-1 T446 71 8.092 122.724 51.556 0 U 0.000e+000 0.00e+000 - 0 115 116 220 0 # CA-1 L443 72 8.092 122.724 37.758 0 U 0.000e+000 0.00e+000 - 0 115 116 479 0 # CB-1 L443 73 8.181 126.128 14.293 0 U 0.000e+000 0.00e+000 - 0 143 144 550 0 # CG2-1 V428 74 8.181 126.128 35.371 0 U 0.000e+000 0.00e+000 - 0 143 144 454 0 # CB-1 V428 75 8.181 126.128 9.604 0 U 0.000e+000 0.00e+000 - 0 143 144 551 0 # CD1-1 V428 76 8.181 126.128 24.205 0 U 0.000e+000 0.00e+000 - 0 143 144 549 0 # CG1-1 V428 77 8.181 126.128 58.006 0 U 0.000e+000 0.00e+000 - 0 143 144 238 0 # CA-1 V428 78 7.696 118.044 42.495 0 U 0.000e+000 0.00e+000 - 0 57 58 187 0 # CA-1 29 79 8.244 122.565 60.441 0 U 0.000e+000 0.00e+000 - 0 107 108 417 0 # CB-1 E394 80 8.244 122.565 56.647 0 U 0.000e+000 0.00e+000 - 0 107 108 215 0 # CA-1 E394 81 8.012 115.810 21.712 0 U 0.000e+000 0.00e+000 - 0 29 30 498 0 # CG-1 T415 82 8.012 115.810 53.622 0 U 0.000e+000 0.00e+000 - 0 29 30 165 0 # CA-1 T415 83 8.012 115.810 38.806 0 U 0.000e+000 0.00e+000 - 0 29 30 500 0 # CE-1 T415 84 8.012 115.810 26.104 0 U 0.000e+000 0.00e+000 - 0 29 30 499 0 # CD-1 T415 85 8.012 115.810 29.849 0 U 0.000e+000 0.00e+000 - 0 29 30 337 0 # CB-1 T415 86 8.125 110.627 55.343 0 U 0.000e+000 0.00e+000 - 0 9 10 154 0 # CA-1 G469 87 8.125 110.627 60.892 0 U 0.000e+000 0.00e+000 - 0 9 10 320 0 # CB-1 G469 88 8.041 121.436 30.793 0 U 0.000e+000 0.00e+000 - 0 207 208 517 0 # CG-1 D423 89 8.041 121.436 39.273 0 U 0.000e+000 0.00e+000 - 0 207 208 471 0 # CB-1 D423 90 8.041 121.436 21.890 0 U 0.000e+000 0.00e+000 - 0 207 208 518 0 # CD1-1 D423 91 8.041 121.436 20.109 0 U 0.000e+000 0.00e+000 - 0 207 208 519 0 # CD2-1 D423 92 8.041 121.436 51.657 0 U 0.000e+000 0.00e+000 - 0 207 208 209 0 # CA-1 D423 93 8.180 118.326 42.578 0 U 0.000e+000 0.00e+000 - 0 47 48 179 0 # CA-1 N432 94 8.091 121.642 60.814 0 U 0.000e+000 0.00e+000 - 0 81 82 404 0 # CB-1 F418 95 8.091 121.642 55.287 0 U 0.000e+000 0.00e+000 - 0 81 82 199 0 # CA-1 F418 96 8.194 117.768 55.394 0 U 0.000e+000 0.00e+000 - 0 570 571 572 0 # CA-1 84 97 8.123 125.165 58.478 0 U 0.000e+000 0.00e+000 - 0 135 136 234 0 # CA-1 L422 98 8.123 125.165 9.841 0 U 0.000e+000 0.00e+000 - 0 135 136 504 0 # CD1-1 L422 99 8.123 125.165 24.027 0 U 0.000e+000 0.00e+000 - 0 135 136 502 0 # CG1-1 L422 100 8.123 125.165 35.371 0 U 0.000e+000 0.00e+000 - 0 135 136 446 0 # CB-1 L422 101 8.123 125.165 14.471 0 U 0.000e+000 0.00e+000 - 0 135 136 503 0 # CG2-1 L422 102 8.340 122.096 27.819 0 U 0.000e+000 0.00e+000 - 0 589 590 592 0 # CB-1 87 103 8.340 122.096 60.115 0 U 0.000e+000 0.00e+000 - 0 589 590 591 0 # CA-1 87 104 8.378 117.868 40.230 0 U 0.000e+000 0.00e+000 - 0 39 40 512 0 # CD-1 S439 105 8.378 117.868 27.760 0 U 0.000e+000 0.00e+000 - 0 39 40 349 0 # CB-1 S439 106 8.378 117.868 53.234 0 U 0.000e+000 0.00e+000 - 0 39 40 172 0 # CA-1 S439 107 8.378 117.868 24.145 0 U 0.000e+000 0.00e+000 - 0 39 40 513 0 # CG-1 S439 108 8.399 108.988 47.531 0 U 0.000e+000 0.00e+000 - 0 1 2 529 0 # CD-1 G451 109 8.399 108.988 24.442 0 U 0.000e+000 0.00e+000 - 0 1 2 528 0 # CG-1 G451 110 8.399 108.988 28.879 0 U 0.000e+000 0.00e+000 - 0 1 2 322 0 # CB-1 G451 111 8.399 108.988 60.670 0 U 0.000e+000 0.00e+000 - 0 1 2 150 0 # CA-1 G451 112 7.944 122.620 59.644 0 U 0.000e+000 0.00e+000 - 0 93 94 225 0 # CA-1 V445 113 7.944 122.620 66.559 0 U 0.000e+000 0.00e+000 - 0 93 94 431 0 # CB-1 V445 114 7.944 122.620 18.447 0 U 0.000e+000 0.00e+000 - 0 93 94 520 0 # CG2-1 V445 115 8.372 123.402 27.835 0 U 0.000e+000 0.00e+000 - 0 127 128 474 0 # CB-1 R438 116 8.372 123.402 40.290 0 U 0.000e+000 0.00e+000 - 0 127 128 510 0 # CD-1 R438 117 8.372 123.402 53.040 0 U 0.000e+000 0.00e+000 - 0 127 128 229 0 # CA-1 R438 118 8.372 123.402 24.027 0 U 0.000e+000 0.00e+000 - 0 127 128 511 0 # CG-1 R438 119 8.312 119.310 17.438 0 U 0.000e+000 0.00e+000 - 0 59 60 532 0 # CG2-1 S454 120 8.312 119.310 59.588 0 U 0.000e+000 0.00e+000 - 0 59 60 188 0 # CA-1 S454 121 8.312 119.310 17.913 0 U 0.000e+000 0.00e+000 - 0 59 60 531 0 # CG1-1 S454 122 8.312 119.310 29.476 0 U 0.000e+000 0.00e+000 - 0 59 60 370 0 # CB-1 S454 123 8.275 108.981 35.520 0 U 0.000e+000 0.00e+000 - 0 3 4 323 0 # CB-1 G433 124 8.275 108.981 50.181 0 U 0.000e+000 0.00e+000 - 0 3 4 151 0 # CA-1 G433 125 8.361 121.801 47.471 0 U 0.000e+000 0.00e+000 - 0 95 96 548 0 # CD-1 R436 126 8.361 121.801 24.264 0 U 0.000e+000 0.00e+000 - 0 95 96 547 0 # CG-1 R436 127 8.361 121.801 29.129 0 U 0.000e+000 0.00e+000 - 0 95 96 408 0 # CB-1 R436 128 8.361 121.801 60.088 0 U 0.000e+000 0.00e+000 - 0 95 96 210 0 # CA-1 R436 129 8.329 117.138 53.040 0 U 0.000e+000 0.00e+000 - 0 37 38 171 0 # CA-1 S393 130 8.329 117.138 29.012 0 U 0.000e+000 0.00e+000 - 0 37 38 483 0 # CG-1 S393 131 8.329 117.138 29.252 0 U 0.000e+000 0.00e+000 - 0 37 38 347 0 # CB-1 S393 132 8.071 119.453 42.107 0 U 0.000e+000 0.00e+000 - 0 61 62 189 0 # CA-1 K386 133 8.345 110.920 60.809 0 U 0.000e+000 0.00e+000 - 0 11 12 321 0 # CB-1 G431 134 8.345 110.920 55.370 0 U 0.000e+000 0.00e+000 - 0 11 12 156 0 # CA-1 G431 135 8.346 122.541 52.374 0 U 0.000e+000 0.00e+000 - 0 101 102 212 0 # CA-1 E384 136 8.346 122.541 29.252 0 U 0.000e+000 0.00e+000 - 0 101 102 472 0 # CB-1 E384 137 7.810 126.855 27.096 0 U 0.000e+000 0.00e+000 - 0 147 148 458 0 # CB-1 I427 138 7.810 126.855 33.286 0 U 0.000e+000 0.00e+000 - 0 147 148 556 0 # CG-1 I427 139 7.810 126.855 53.686 0 U 0.000e+000 0.00e+000 - 0 147 148 149 0 # CA-1 I427 140 8.012 121.337 35.818 0 U 0.000e+000 0.00e+000 - 0 83 84 400 0 # CB-1 I421 141 8.012 121.337 50.154 0 U 0.000e+000 0.00e+000 - 0 83 84 200 0 # CA-1 I421 142 8.310 125.492 55.426 0 U 0.000e+000 0.00e+000 - 0 137 138 235 0 # CA-1 A390 143 8.310 125.492 60.963 0 U 0.000e+000 0.00e+000 - 0 137 138 448 0 # CB-1 A390 144 8.156 116.993 29.625 0 U 0.000e+000 0.00e+000 - 0 35 36 345 0 # CB-1 S389 145 8.156 116.993 52.374 0 U 0.000e+000 0.00e+000 - 0 35 36 170 0 # CA-1 S389 146 8.067 114.863 19.991 0 U 0.000e+000 0.00e+000 - 0 23 24 523 0 # CD2-1 T444 147 8.067 114.863 23.671 0 U 0.000e+000 0.00e+000 - 0 23 24 521 0 # CG-1 T444 148 8.067 114.863 38.877 0 U 0.000e+000 0.00e+000 - 0 23 24 333 0 # CB-1 T444 149 8.067 114.863 52.374 0 U 0.000e+000 0.00e+000 - 0 23 24 161 0 # CA-1 T444 150 8.067 114.863 22.009 0 U 0.000e+000 0.00e+000 - 0 23 24 522 0 # CD1-1 T444 151 8.300 123.050 53.015 0 U 0.000e+000 0.00e+000 - 0 121 122 227 0 # CA-1 R437 152 8.300 123.050 27.838 0 U 0.000e+000 0.00e+000 - 0 121 122 435 0 # CB-1 R437 153 8.300 123.050 24.027 0 U 0.000e+000 0.00e+000 - 0 121 122 508 0 # CG-1 R437 154 8.300 123.050 40.290 0 U 0.000e+000 0.00e+000 - 0 121 122 509 0 # CD-1 R437 155 7.763 117.552 35.669 0 U 0.000e+000 0.00e+000 - 0 55 56 367 0 # CB-1 S406 156 7.763 117.552 55.176 0 U 0.000e+000 0.00e+000 - 0 55 56 186 0 # CA-1 S406 157 8.290 120.543 14.352 0 U 0.000e+000 0.00e+000 - 0 71 72 506 0 # CG2-1 S430 158 8.290 120.543 9.188 0 U 0.000e+000 0.00e+000 - 0 71 72 507 0 # CD1-1 S430 159 8.290 120.543 57.812 0 U 0.000e+000 0.00e+000 - 0 71 72 194 0 # CA-1 S430 160 8.290 120.543 35.296 0 U 0.000e+000 0.00e+000 - 0 71 72 380 0 # CB-1 S430 161 8.290 120.543 23.967 0 U 0.000e+000 0.00e+000 - 0 71 72 505 0 # CG1-1 S430 162 8.167 110.164 36.341 0 U 0.000e+000 0.00e+000 - 0 7 8 325 0 # CB-1 G419 163 8.167 110.164 55.010 0 U 0.000e+000 0.00e+000 - 0 7 8 153 0 # CA-1 G419 164 8.249 122.350 60.325 0 U 0.000e+000 0.00e+000 - 0 105 106 561 0 # CB-1 S455 165 8.249 122.350 55.165 0 U 0.000e+000 0.00e+000 - 0 105 106 560 0 # CA-1 S455 166 8.013 124.343 54.926 0 U 0.000e+000 0.00e+000 - 0 133 134 233 0 # CA-1 K407 167 8.013 124.343 60.814 0 U 0.000e+000 0.00e+000 - 0 133 134 444 0 # CB-1 K407 168 8.298 121.315 47.768 0 U 0.000e+000 0.00e+000 - 0 77 78 554 0 # CD-1 E426 169 8.298 121.315 29.252 0 U 0.000e+000 0.00e+000 - 0 77 78 385 0 # CB-1 E426 170 8.298 121.315 24.086 0 U 0.000e+000 0.00e+000 - 0 77 78 555 0 # CG-1 E426 171 8.298 121.315 60.115 0 U 0.000e+000 0.00e+000 - 0 77 78 197 0 # CA-1 E426 172 8.351 122.280 27.707 0 U 0.000e+000 0.00e+000 - 0 99 100 557 0 # CG-1 M388 173 8.351 122.280 29.131 0 U 0.000e+000 0.00e+000 - 0 99 100 412 0 # CB-1 M388 174 8.351 122.280 53.437 0 U 0.000e+000 0.00e+000 - 0 99 100 213 0 # CA-1 M388 175 8.351 122.280 47.412 0 U 0.000e+000 0.00e+000 - 0 99 100 558 0 # CD-1 M388 176 8.257 126.275 66.932 0 U 0.000e+000 0.00e+000 - 0 145 146 456 0 # CB-1 A404 177 8.257 126.275 59.116 0 U 0.000e+000 0.00e+000 - 0 145 146 239 0 # CA-1 A404 178 8.257 126.275 18.388 0 U 0.000e+000 0.00e+000 - 0 145 146 494 0 # CG2-1 A404 179 8.158 118.669 55.315 0 U 0.000e+000 0.00e+000 - 0 271 272 273 0 # CA-1 S459 180 8.158 118.669 60.664 0 U 0.000e+000 0.00e+000 - 0 271 272 469 0 # CB-1 S459 181 7.847 115.977 66.634 0 U 0.000e+000 0.00e+000 - 0 31 32 466 0 # CB-1 T403 182 7.847 115.977 59.755 0 U 0.000e+000 0.00e+000 - 0 31 32 166 0 # CA-1 T403 183 7.847 115.977 18.388 0 U 0.000e+000 0.00e+000 - 0 31 32 495 0 # CG2-1 T403 184 8.297 111.380 59.144 0 U 0.000e+000 0.00e+000 - 0 15 16 157 0 # CA-1 G447 185 8.297 111.380 18.447 0 U 0.000e+000 0.00e+000 - 0 15 16 526 0 # CG2-1 G447 186 8.297 111.380 66.634 0 U 0.000e+000 0.00e+000 - 0 15 16 326 0 # CB-1 G447 187 7.971 121.522 35.371 0 U 0.000e+000 0.00e+000 - 0 85 86 398 0 # CB-1 E396 188 7.971 121.522 25.392 0 U 0.000e+000 0.00e+000 - 0 85 86 485 0 # CG1-1 E396 189 7.971 121.522 9.841 0 U 0.000e+000 0.00e+000 - 0 85 86 486 0 # CD1-1 E396 190 7.971 121.522 14.233 0 U 0.000e+000 0.00e+000 - 0 85 86 487 0 # CG2-1 E396 191 7.971 121.522 60.365 0 U 0.000e+000 0.00e+000 - 0 85 86 201 0 # CA-1 E396 192 8.174 122.644 53.168 0 U 0.000e+000 0.00e+000 - 0 111 112 217 0 # CA-1 R456 193 8.174 122.644 60.686 0 U 0.000e+000 0.00e+000 - 0 111 112 421 0 # CB-1 R456 194 8.041 125.453 25.036 0 U 0.000e+000 0.00e+000 - 0 139 140 491 0 # CG1-1 A400 195 8.041 125.453 59.949 0 U 0.000e+000 0.00e+000 - 0 139 140 236 0 # CA-1 A400 196 8.041 125.453 35.296 0 U 0.000e+000 0.00e+000 - 0 139 140 450 0 # CB-1 A400 197 8.041 125.453 14.055 0 U 0.000e+000 0.00e+000 - 0 139 140 492 0 # CG2-1 A400 198 8.041 125.453 10.138 0 U 0.000e+000 0.00e+000 - 0 139 140 493 0 # CD1-1 A400 199 8.203 114.174 60.310 0 U 0.000e+000 0.00e+000 - 0 21 22 160 0 # CA-1 T471 200 8.203 114.174 46.819 0 U 0.000e+000 0.00e+000 - 0 21 22 587 0 # CD-1 T471 201 8.203 114.174 29.103 0 U 0.000e+000 0.00e+000 - 0 21 22 331 0 # CB-1 T471 202 8.203 114.174 24.027 0 U 0.000e+000 0.00e+000 - 0 21 22 586 0 # CG-1 T471 203 8.167 118.713 24.086 0 U 0.000e+000 0.00e+000 - 0 49 50 542 0 # CG1-1 T466 204 8.167 118.713 9.722 0 U 0.000e+000 0.00e+000 - 0 49 50 544 0 # CD1-1 T466 205 8.167 118.713 35.445 0 U 0.000e+000 0.00e+000 - 0 49 50 359 0 # CB-1 T466 206 8.167 118.713 58.090 0 U 0.000e+000 0.00e+000 - 0 49 50 180 0 # CA-1 T466 207 8.167 118.713 14.293 0 U 0.000e+000 0.00e+000 - 0 49 50 543 0 # CG2-1 T466 208 8.065 116.127 66.708 0 U 0.000e+000 0.00e+000 - 0 27 28 465 0 # CB-1 T467 209 8.065 116.127 58.534 0 U 0.000e+000 0.00e+000 - 0 27 28 168 0 # CA-1 T467 210 8.065 116.127 18.329 0 U 0.000e+000 0.00e+000 - 0 27 28 545 0 # CG2-1 T467 211 8.260 126.246 18.566 0 U 0.000e+000 0.00e+000 - 0 459 460 552 0 # CG1-1 I429 212 8.260 126.246 29.625 0 U 0.000e+000 0.00e+000 - 0 459 460 463 0 # CB-1 I429 213 8.260 126.246 59.015 0 U 0.000e+000 0.00e+000 - 0 459 460 464 0 # CA-1 I429 214 8.260 126.246 17.854 0 U 0.000e+000 0.00e+000 - 0 459 460 553 0 # CG2-1 I429 215 7.853 121.188 40.290 0 U 0.000e+000 0.00e+000 - 0 87 88 490 0 # CD-1 I399 216 7.853 121.188 24.145 0 U 0.000e+000 0.00e+000 - 0 87 88 489 0 # CG-1 I399 217 7.853 121.188 27.088 0 U 0.000e+000 0.00e+000 - 0 87 88 394 0 # CB-1 I399 218 7.853 121.188 54.815 0 U 0.000e+000 0.00e+000 - 0 87 88 202 0 # CA-1 I399 219 8.179 122.867 35.594 0 U 0.000e+000 0.00e+000 - 0 113 114 423 0 # CB-1 Q441 220 8.179 122.867 58.811 0 U 0.000e+000 0.00e+000 - 0 113 114 219 0 # CA-1 Q441 221 8.179 122.867 24.383 0 U 0.000e+000 0.00e+000 - 0 113 114 514 0 # CG1-1 Q441 222 8.179 122.867 10.019 0 U 0.000e+000 0.00e+000 - 0 113 114 516 0 # CD1-1 Q441 223 8.179 122.867 14.411 0 U 0.000e+000 0.00e+000 - 0 113 114 515 0 # CG2-1 Q441 224 8.057 114.904 49.599 0 U 0.000e+000 0.00e+000 - 0 162 163 164 0 # CA-1 S417 225 8.057 114.904 16.120 0 U 0.000e+000 0.00e+000 - 0 162 163 335 0 # CB-1 S417 226 7.929 120.185 42.384 0 U 0.000e+000 0.00e+000 - 0 67 68 192 0 # CA-1 Q434 227 7.893 112.847 42.384 0 U 0.000e+000 0.00e+000 - 0 19 20 159 0 # CA-1 T448 228 8.389 122.342 53.178 0 U 0.000e+000 0.00e+000 - 0 97 98 211 0 # CA-1 M464 229 8.389 122.342 23.849 0 U 0.000e+000 0.00e+000 - 0 97 98 539 0 # CG-1 M464 230 8.389 122.342 40.290 0 U 0.000e+000 0.00e+000 - 0 97 98 540 0 # CD-1 M464 231 8.389 122.342 27.611 0 U 0.000e+000 0.00e+000 - 0 97 98 475 0 # CB-1 M464 232 8.190 124.799 29.625 0 U 0.000e+000 0.00e+000 - 0 131 132 442 0 # CB-1 R463 233 8.190 124.799 17.973 0 U 0.000e+000 0.00e+000 - 0 131 132 537 0 # CG1-1 R463 234 8.190 124.799 59.338 0 U 0.000e+000 0.00e+000 - 0 131 132 232 0 # CA-1 R463 235 8.190 124.799 17.438 0 U 0.000e+000 0.00e+000 - 0 131 132 538 0 # CG2-1 R463 236 7.745 120.376 26.417 0 U 0.000e+000 0.00e+000 - 0 69 70 378 0 # CB-1 I395 237 7.745 120.376 33.048 0 U 0.000e+000 0.00e+000 - 0 69 70 484 0 # CG-1 I395 238 7.745 120.376 55.259 0 U 0.000e+000 0.00e+000 - 0 69 70 193 0 # CA-1 I395 239 8.237 117.956 55.426 0 U 0.000e+000 0.00e+000 - 0 43 44 174 0 # CA-1 S458 240 8.237 117.956 60.590 0 U 0.000e+000 0.00e+000 - 0 43 44 467 0 # CB-1 S458 241 8.144 122.294 55.037 0 U 0.000e+000 0.00e+000 - 0 103 104 216 0 # CA-1 I440 242 8.144 122.294 60.963 0 U 0.000e+000 0.00e+000 - 0 103 104 419 0 # CB-1 I440 243 8.194 117.833 66.708 0 U 0.000e+000 0.00e+000 - 0 41 42 355 0 # CB-1 S468 244 8.194 117.833 58.725 0 U 0.000e+000 0.00e+000 - 0 41 42 173 0 # CA-1 S468 245 8.194 117.833 18.091 0 U 0.000e+000 0.00e+000 - 0 41 42 546 0 # CG2-1 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 6 2 . . C 13 C . . . Hz . . . . . . 51895 6 3 . . N 15 N . . . Hz . . . . . . 51895 6 stop_ save_