######################### # 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 52544 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 15N-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 5 _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 ; Assignment w1 w2 ?-? 121.782 8.085 ?-? 117.830 7.049 ?-? 119.686 7.619 ?-? 125.314 7.663 G3N-H 109.679 8.641 S4N-H 116.438 8.377 D5N-H 121.935 8.552 F6N-H 121.166 8.395 D7N-H 118.694 8.193 V8N-H 120.108 7.753 K9N-H 121.138 7.958 R10N-H 119.031 8.850 K11N-H 119.351 7.762 Y12N-H 121.451 7.787 F13N-H 120.417 8.979 R14N-H 116.084 8.370 Q15N-H 119.634 7.981 E16N-H 120.458 8.313 L17N-H 120.764 8.090 E18N-H 117.789 7.806 R19N-H 120.728 7.780 L20N-H 118.365 7.650 D21N-H 117.329 7.311 E22N-H 122.095 7.288 G23N-H 111.452 8.782 L24N-H 121.601 7.705 R25N-H 127.111 8.720 K26N-H 124.568 8.238 E27N-H 120.800 8.032 D28N-H 120.171 8.264 M29N-H 126.621 9.034 A30N-H 130.190 8.433 V31N-H 123.077 8.230 H32N-H 126.909 8.988 V33N-H 113.591 8.378 R34N-H 122.399 8.990 R35N-H 124.347 9.310 D36N-H 112.846 8.640 H37N-H 119.008 7.994 V38N-H 120.805 8.311 F39N-H 124.641 9.571 E40N-H 118.295 9.124 D41N-H 120.186 8.937 S42N-H 116.995 8.292 Y43N-H 123.500 8.071 R44N-H 122.464 8.146 E45N-H 115.375 8.104 L46N-H 112.918 8.067 H47N-H 119.827 8.624 R48N-H 115.773 7.910 K49N-H 118.536 6.870 S50N-H 121.051 9.645 E52N-H 113.709 8.047 E53N-H 120.828 7.803 M54N-H 113.158 7.382 K55N-H 117.490 7.095 N56N-H 115.656 7.181 R57N-H 118.917 7.934 L58N-H 124.717 8.738 Y59N-H 125.288 8.246 I60N-H 124.844 7.990 V61N-H 127.252 8.303 F62N-H 127.482 8.598 E63N-H 125.570 8.819 G64N-H 114.027 9.008 E65N-H 119.421 7.861 E66N-H 122.289 8.705 G67N-H 110.241 8.617 Q68N-H 119.455 8.056 D69N-H 120.574 8.265 A70N-H 127.938 8.677 G71N-H 107.805 8.665 G72N-H 111.580 8.261 L73N-H 122.741 8.084 L74N-H 120.459 7.895 R75N-H 117.461 7.828 E76N-H 120.548 8.239 W77N-H 120.763 8.988 W77NE1-HE1 126.061 9.550 Y78N-H 117.144 8.668 M79N-H 119.322 7.979 I80N-H 119.768 8.648 I81N-H 120.800 8.825 S82N-H 114.330 7.628 R83N-H 118.601 7.138 E84N-H 119.019 8.585 M85N-H 114.712 7.692 F86N-H 113.805 6.400 N87N-H 123.809 7.856 M89N-H 118.350 8.536 Y90N-H 116.286 6.996 A91N-H 113.769 7.453 L92N-H 115.909 7.728 F93N-H 112.865 7.689 R94N-H 120.278 9.578 T95N-H 114.522 8.522 S96N-H 119.328 8.298 G98N-H 109.341 8.033 D99N-H 120.181 8.323 R100N-H 117.152 7.645 V101N-H 124.611 8.335 T102N-H 117.527 7.333 Y103N-H 118.762 8.329 T104N-H 112.230 8.994 I105N-H 125.043 8.128 N106N-H 125.676 8.617 S108N-H 111.430 7.221 S109N-H 117.837 7.701 N114N-H 114.695 7.829 H115N-H 119.548 8.501 L116N-H 119.726 7.696 S117N-H 115.174 7.731 Y118N-H 121.561 8.071 F119N-H 119.309 9.066 K120N-H 119.817 7.834 F121N-H 118.992 7.873 V122N-H 118.881 8.968 R124N-H 120.248 7.837 I125N-H 119.583 8.167 V126N-H 119.910 8.460 A127N-H 119.037 7.866 K128N-H 120.655 8.939 A129N-H 123.455 8.550 V130N-H 117.668 7.704 Y131N-H 125.815 9.598 D132N-H 119.260 9.026 N133N-H 119.369 8.269 R134N-H 119.379 8.494 L135N-H 120.920 7.775 L136N-H 120.130 8.425 E137N-H 122.206 8.200 C138N-H 117.853 6.902 Y139N-H 122.059 7.390 F140N-H 120.471 7.593 T141N-H 110.684 7.805 R142N-H 122.365 8.696 S143N-H 111.660 8.317 F144N-H 124.509 7.736 Y145N-H 115.417 7.405 K146N-H 116.583 7.945 H147N-H 117.253 7.658 I148N-H 119.527 7.417 L149N-H 116.283 7.382 G150N-H 105.176 7.680 K151N-H 118.835 8.012 S152N-H 115.534 7.994 G158N-H 110.860 8.527 A159N-H 122.492 8.158 I160N-H 107.269 7.276 R161N-H 121.075 7.148 K162N-H 119.510 8.833 Q163N-H 122.883 9.819 L164N-H 118.123 8.147 A165N-H 119.133 7.887 A166N-H 121.127 7.597 F167N-H 118.630 8.062 L168N-H 118.296 8.834 E169N-H 118.630 8.068 G170N-H 103.432 7.760 F171N-H 122.317 8.007 Y172N-H 116.909 9.044 E173N-H 116.357 7.194 I174N-H 115.330 7.072 I175N-H 118.763 7.913 K177N-H 126.347 8.374 R178N-H 114.979 8.705 L179N-H 117.538 7.432 I180N-H 115.900 7.681 S181N-H 111.005 7.786 I182N-H 114.618 6.862 F183N-H 121.227 7.361 T184N-H 109.402 8.923 E185N-H 120.041 10.113 Q186N-H 118.681 8.175 E187N-H 119.371 7.393 L188N-H 119.567 8.585 E189N-H 117.819 6.946 L190N-H 119.865 7.102 L191N-H 121.244 8.260 I192N-H 114.366 7.696 S193N-H 110.304 8.152 G194N-H 111.950 8.118 L195N-H 126.316 7.587 ; 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 . . N 15 N . 'not observed' 35 ppm . . . . . . 52544 1 2 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 1 3 $software_3 . . 52544 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 52544 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 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 2 _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 ; Assignment w1 w2 w3 ?-?-? 62.920 121.321 8.572 ?-?-? 57.260 121.933 8.081 ?-?-? 68.638 114.673 8.525 ?-?-? 28.400 117.932 7.039 ?-?-? 55.174 117.999 7.055 ?-?-? 19.295 120.777 8.914 ?-?-? 56.291 117.571 7.694 ?-?-? 62.236 125.717 8.615 ?-?-? 39.652 119.867 8.554 ?-?-? 42.121 121.566 7.403 ?-?-? 44.865 119.856 8.613 ?-?-? 32.028 125.138 7.652 ?-?-? 44.503 110.914 8.469 ?-?-? 53.075 122.477 8.114 ?-?-? 42.234 121.320 6.774 ?-?-? 44.485 120.284 8.226 ?-?-? 26.380 122.392 7.417 ?-?-? 42.026 121.311 7.665 ?-?-? 44.322 110.334 8.369 ?-?-? 42.316 121.308 7.342 ?-?-? 55.541 125.422 8.807 ?-?-? 32.449 114.383 6.859 ?-?-? 44.403 101.374 8.314 ?-?-? 57.763 110.914 8.543 ?-?-? 39.480 120.742 8.554 ?-?-? 68.779 113.805 8.519 ?-?-? 54.716 121.610 8.701 ?-?-? 62.451 108.312 8.026 ?-?-? 44.403 100.507 8.343 ?-?-? 33.386 125.657 8.232 ?-?-? 43.934 134.040 8.032 ?-?-? 54.013 121.032 8.701 ?-?-? 57.997 124.211 7.287 ?-?-? 60.576 116.117 7.410 ?-?-? 44.871 113.226 8.114 ?-?-? 27.995 128.259 8.719 ?-?-? 28.230 134.329 7.328 ?-?-? 29.636 125.368 7.657 ?-?-? 29.402 120.453 7.710 ?-?-? 49.794 101.663 6.771 ?-?-? 42.527 123.344 7.581 ?-?-? 42.059 113.805 8.355 ?-?-? 44.276 116.657 8.322 ?-?-? 44.403 131.728 8.308 ?-?-? 36.902 123.633 7.862 ?-?-? 29.167 116.406 8.050 ?-?-? 44.871 104.265 8.613 ?-?-? 31.980 101.663 6.747 ?-?-? 44.378 127.037 8.378 ?-?-? 44.403 127.970 8.343 ?-?-? 16.979 129.993 8.443 ?-?-? 42.258 121.984 7.143 ?-?-? 44.168 102.241 8.343 ?-?-? 39.715 117.852 7.645 ?-?-? 44.871 101.663 8.613 ?-?-? 35.261 124.790 8.238 ?-?-? 54.481 124.501 8.056 ?-?-? 44.403 112.937 8.378 ?-?-? 42.290 121.627 7.616 ?-?-? 44.403 101.374 8.373 ?-?-? 26.979 121.617 7.616 ?-?-? 57.096 112.934 8.083 ?-?-? 24.714 121.321 6.841 ?-?-? 44.168 105.710 8.642 ?-?-? 44.871 108.601 8.613 ?-?-? 45.340 108.312 8.361 ?-?-? 57.294 115.539 7.897 ?-?-? 53.537 119.069 7.997 ?-?-? 44.637 119.297 7.985 ?-?-? 44.403 124.211 8.320 ?-?-? 44.403 123.922 8.220 ?-?-? 44.124 115.208 8.379 ?-?-? 44.168 106.578 8.642 ?-?-? 62.685 110.046 8.032 ?-?-? 42.252 121.529 7.233 ?-?-? 44.507 108.309 8.362 ?-?-? 42.527 110.046 8.038 ?-?-? 55.185 117.563 7.704 ?-?-? 45.809 106.288 8.619 ?-?-? 35.963 122.350 7.414 ?-?-? 27.292 111.203 6.724 ?-?-? 44.403 125.946 8.378 ?-?-? 44.637 108.023 8.672 ?-?-? 29.636 109.468 8.619 ?-?-? 54.013 121.610 8.707 ?-?-? 43.934 106.288 8.032 ?-?-? 33.152 123.922 8.232 ?-?-? 44.403 133.462 8.226 ?-?-? 44.168 130.571 8.637 ?-?-? 44.871 132.017 8.613 ?-?-? 44.403 135.197 8.220 ?-?-? 46.043 108.601 8.660 ?-?-? 44.286 127.216 8.302 ?-?-? 47.918 125.657 7.581 ?-?-? 29.636 119.297 7.135 ?-?-? 44.637 127.102 7.557 ?-?-? 44.403 107.734 8.367 ?-?-? 30.808 119.297 6.877 ?-?-? 44.168 113.805 8.642 ?-?-? 42.059 113.805 8.226 ?-?-? 56.702 118.987 8.309 ?-?-? 40.652 118.430 8.273 ?-?-? 45.340 109.179 8.367 ?-?-? 57.294 115.539 6.994 ?-?-? 44.168 134.618 8.378 ?-?-? 44.403 103.109 8.320 ?-?-? 55.653 119.297 8.701 ?-?-? 25.126 121.317 6.774 ?-?-? 43.465 110.336 8.373 ?-?-? 28.464 116.117 7.193 ?-?-? 49.559 129.993 8.443 ?-?-? 44.168 103.976 8.373 ?-?-? 18.151 121.610 7.246 ?-?-? 32.449 119.297 8.056 ?-?-? 28.230 123.344 7.287 ?-?-? 54.716 120.742 8.554 ?-?-? 54.479 110.535 7.798 ?-?-? 58.935 121.032 7.358 ?-?-? 25.886 119.008 7.135 ?-?-? 40.184 116.117 7.311 ?-?-? 44.403 131.728 8.378 ?-?-? 18.385 101.663 6.777 ?-?-? 32.013 101.650 6.774 ?-?-? 39.715 116.406 7.639 ?-?-? 19.323 102.241 7.416 ?-?-? 57.294 117.563 7.997 ?-?-? 40.837 119.869 8.266 ?-?-? 51.434 119.586 8.296 ?-?-? 62.920 114.383 8.378 ?-?-? 28.933 124.790 8.332 ?-?-? 45.106 127.391 7.575 ?-?-? 44.403 117.563 8.232 ?-?-? 44.403 131.438 8.226 ?-?-? 53.335 119.297 7.641 ?-?-? 53.075 116.117 7.305 ?-?-? 45.106 126.813 8.707 ?-?-? 55.760 127.390 7.584 ?-?-? 44.403 100.507 8.373 ?-?-? 44.083 111.781 8.639 ?-?-? 30.105 123.922 8.349 ?-?-? 44.403 137.220 8.373 ?-?-? 60.343 119.614 8.052 ?-?-? 44.403 125.079 8.320 ?-?-? 60.980 121.032 7.153 ?-?-? 55.073 117.787 7.691 ?-?-? 34.793 121.321 6.777 ?-?-? 26.120 121.321 6.765 ?-?-? 58.935 115.250 8.707 ?-?-? 43.934 107.734 8.026 ?-?-? 32.683 112.070 6.871 ?-?-? 43.465 127.102 7.586 ?-?-? 46.747 113.805 8.326 ?-?-? 35.496 102.241 7.440 ?-?-? 44.871 120.742 8.607 ?-?-? 32.683 112.070 7.487 ?-?-? 44.871 116.984 7.322 ?-?-? 62.920 110.625 8.378 ?-?-? 26.260 121.333 7.663 ?-?-? 69.717 114.672 8.519 ?-?-? 54.451 116.411 8.066 ?-?-? 44.403 125.079 8.367 ?-?-? 25.947 121.992 7.141 ?-?-? 42.691 122.375 7.416 ?-?-? 44.871 117.852 8.613 ?-?-? 49.794 104.843 7.674 ?-?-? 54.950 122.766 8.549 ?-?-? 35.377 101.636 6.768 ?-?-? 44.637 102.819 8.232 ?-?-? 33.152 121.899 7.135 ?-?-? 42.293 120.453 7.240 ?-?-? 44.403 135.486 8.361 ?-?-? 44.447 108.893 8.365 ?-?-? 44.403 122.188 8.373 ?-?-? 29.636 124.501 8.701 ?-?-? 62.451 113.515 8.038 ?-?-? 61.748 114.961 8.009 ?-?-? 60.609 115.244 8.533 ?-?-? 44.403 113.805 8.314 ?-?-? 40.887 121.610 6.765 ?-?-? 44.507 108.023 8.222 ?-?-? 46.512 114.094 8.326 ?-?-? 29.870 125.368 8.701 ?-?-? 61.748 121.032 7.363 ?-?-? 30.568 120.205 7.643 ?-?-? 44.871 111.781 8.056 ?-?-? 44.403 127.970 8.367 ?-?-? 44.377 107.154 8.230 ?-?-? 57.997 121.032 7.293 ?-?-? 55.653 111.492 8.613 ?-?-? 44.403 130.571 8.226 ?-?-? 35.730 101.663 7.146 ?-?-? 29.636 121.032 8.701 ?-?-? 44.871 115.250 8.607 ?-?-? 33.152 121.610 7.410 ?-?-? 44.403 104.554 8.314 ?-?-? 44.871 124.501 8.619 ?-?-? 44.459 106.867 8.374 ?-?-? 53.992 120.150 7.859 ?-?-? 44.936 127.362 8.611 ?-?-? 58.097 115.232 8.380 ?-?-? 26.823 119.875 8.842 ?-?-? 57.093 119.562 8.535 ?-?-? 44.278 112.069 8.304 ?-?-? 44.403 121.899 7.287 ?-?-? 50.966 130.860 8.443 ?-?-? 45.809 112.070 8.531 ?-?-? 42.527 128.259 7.581 ?-?-? 26.267 120.607 7.663 ?-?-? 46.043 107.156 8.660 ?-?-? 44.594 122.136 8.549 ?-?-? 44.510 112.069 8.467 ?-?-? 30.448 119.273 7.645 ?-?-? 44.871 111.203 8.120 ?-?-? 54.231 120.531 7.862 ?-?-? 29.402 112.070 7.493 ?-?-? 54.448 119.505 7.992 ?-?-? 29.402 112.070 6.871 ?-?-? 33.026 122.377 7.417 ?-?-? 35.027 121.321 6.783 ?-?-? 44.403 102.819 8.220 ?-?-? 55.888 130.282 7.586 ?-?-? 44.403 113.805 8.226 ?-?-? 33.152 111.492 6.712 ?-?-? 57.294 113.515 7.997 ?-?-? 40.812 119.364 8.268 ?-?-? 54.013 123.344 8.701 ?-?-? 44.168 134.618 8.320 ?-?-? 44.871 113.226 8.613 ?-?-? 44.403 136.353 8.378 ?-?-? 45.809 122.477 8.015 ?-?-? 44.403 114.672 8.226 ?-?-? 46.043 108.601 8.637 ?-?-? 44.265 108.313 8.314 ?-?-? 44.416 112.683 8.226 ?-?-? 24.868 121.594 7.231 ?-?-? 36.356 118.710 8.267 ?-?-? 55.706 120.481 7.584 ?-?-? 42.634 127.117 7.579 ?-?-? 44.403 114.961 8.361 ?-?-? 44.273 106.002 8.315 ?-?-? 35.730 102.241 7.129 ?-?-? 48.352 121.853 8.087 ?-?-? 64.443 125.626 9.607 ?-?-? 54.481 128.259 8.062 ?-?-? 44.403 128.837 8.361 ?-?-? 54.416 118.665 8.290 ?-?-? 44.403 105.132 8.332 ?-?-? 44.403 132.595 8.373 ?-?-? 29.342 119.842 8.266 ?-?-? 30.034 118.718 7.862 ?-?-? 33.386 102.241 7.416 ?-?-? 44.305 118.548 8.373 ?-?-? 57.997 123.344 7.287 ?-?-? 62.677 125.089 7.653 ?-?-? 44.403 108.890 8.320 ?-?-? 43.740 116.135 8.602 ?-?-? 26.828 121.386 7.331 ?-?-? 37.371 115.828 7.182 ?-?-? 42.059 114.094 8.314 ?-?-? 54.481 122.477 7.586 ?-?-? 44.403 136.353 8.355 ?-?-? 44.252 106.864 8.310 ?-?-? 44.277 111.203 8.309 ?-?-? 43.934 111.492 8.032 ?-?-? 44.168 117.852 8.314 ?-?-? 44.403 124.211 8.367 ?-?-? 31.980 118.141 8.003 ?-?-? 35.475 121.576 7.229 ?-?-? 44.871 108.023 8.619 ?-?-? 57.529 115.828 7.170 ?-?-? 44.430 108.852 8.227 ?-?-? 47.450 108.023 8.660 ?-?-? 42.762 120.742 7.410 ?-?-? 42.293 122.477 6.771 ?-?-? 30.105 123.922 8.332 ?-?-? 29.402 121.610 8.056 ?-?-? 58.935 120.453 7.152 ?-?-? 54.950 116.406 7.651 ?-?-? 44.403 105.132 8.308 ?-?-? 42.527 120.453 6.853 ?-?-? 44.403 112.070 8.367 ?-?-? 56.003 123.343 8.235 ?-?-? 46.043 112.359 8.261 ?-?-? 42.527 124.211 7.586 ?-?-? 37.353 121.883 8.091 ?-?-? 44.586 117.109 7.644 ?-?-? 62.919 115.238 8.382 ?-?-? 60.341 118.430 7.135 ?-?-? 44.403 128.837 8.332 ?-?-? 55.653 121.032 8.701 ?-?-? 44.168 107.445 8.637 ?-?-? 56.200 118.557 8.071 ?-?-? 44.423 110.086 8.228 ?-?-? 43.998 110.046 8.027 ?-?-? 44.316 103.107 8.365 ?-?-? 35.730 121.610 7.416 ?-?-? 44.731 127.124 7.581 ?-?-? 27.058 123.055 9.810 ?-?-? 44.474 110.052 8.359 ?-?-? 44.290 110.046 8.316 ?-?-? 44.511 111.780 8.228 ?-?-? 42.640 127.390 7.580 ?-?-? 36.433 102.241 7.416 ?-?-? 44.871 111.492 8.613 ?-?-? 44.168 103.976 8.326 ?-?-? 44.168 121.321 6.783 ?-?-? 44.871 103.398 8.613 ?-?-? 49.090 101.663 6.777 ?-?-? 29.759 121.609 8.698 ?-?-? 44.441 107.706 8.354 ?-?-? 44.266 107.676 8.318 ?-?-? 44.403 126.813 8.226 ?-?-? 39.246 122.477 8.003 ?-?-? 44.422 101.956 8.222 ?-?-? 34.558 101.663 6.771 ?-?-? 44.403 133.462 8.355 ?-?-? 44.403 105.132 8.361 ?-?-? 40.069 118.430 7.310 ?-?-? 55.744 124.211 7.582 ?-?-? 25.886 121.321 7.141 ?-?-? 40.887 119.586 7.340 ?-?-? 44.871 136.642 8.607 ?-?-? 29.758 123.055 8.697 ?-?-? 44.871 112.359 8.613 ?-?-? 55.653 130.282 7.581 ?-?-? 53.544 115.539 7.645 ?-?-? 44.637 103.976 8.226 ?-?-? 33.152 111.203 6.724 ?-?-? 62.724 117.218 7.996 ?-?-? 53.075 118.430 7.305 ?-?-? 44.168 115.828 8.308 ?-?-? 44.403 106.867 8.343 ?-?-? 29.167 119.008 6.912 ?-?-? 44.412 104.840 8.228 ?-?-? 44.168 133.462 8.320 ?-?-? 44.403 105.710 8.226 ?-?-? 44.465 106.569 8.225 ?-?-? 44.758 110.045 8.032 ?-?-? 55.653 127.970 7.586 ?-?-? 44.403 134.618 8.361 ?-?-? 62.805 117.563 8.383 ?-?-? 39.480 123.055 8.549 ?-?-? 44.403 104.554 8.337 ?-?-? 44.168 114.961 8.314 ?-?-? 49.274 122.098 7.137 ?-?-? 62.451 110.914 8.525 ?-?-? 44.168 108.023 8.637 ?-?-? 44.403 127.970 8.332 ?-?-? 42.650 120.214 6.843 ?-?-? 42.171 120.582 7.662 ?-?-? 44.300 118.653 8.319 ?-?-? 44.960 105.435 8.609 ?-?-? 28.116 125.945 8.716 ?-?-? 44.168 112.648 8.642 ?-?-? 44.768 117.865 6.903 ?-?-? 44.168 131.728 8.314 ?-?-? 44.871 107.156 8.613 ?-?-? 44.403 102.241 8.355 ?-?-? 60.258 118.712 8.175 ?-?-? 44.637 126.813 8.232 ?-?-? 44.220 112.939 8.325 ?-?-? 49.794 102.241 7.416 ?-?-? 49.189 122.302 7.415 ?-?-? 26.341 121.306 7.413 ?-?-? 35.496 102.241 7.416 ?-?-? 54.469 121.632 8.054 ?-?-? 26.354 120.453 6.853 ?-?-? 55.419 121.610 8.701 ?-?-? 41.356 122.766 7.710 ?-?-? 44.871 106.288 8.619 ?-?-? 44.168 117.563 8.378 ?-?-? 24.948 119.586 7.334 ?-?-? 35.542 121.570 7.614 ?-?-? 44.871 114.094 8.613 ?-?-? 32.683 114.672 8.525 ?-?-? 62.920 123.922 8.332 ?-?-? 62.920 113.515 7.997 ?-?-? 44.403 103.976 8.332 ?-?-? 28.298 121.410 7.283 ?-?-? 49.325 121.321 6.771 ?-?-? 19.760 122.364 7.420 ?-?-? 53.778 122.766 7.704 ?-?-? 19.557 121.610 7.410 ?-?-? 55.888 123.344 7.586 ?-?-? 35.730 102.241 7.146 ?-?-? 57.997 117.563 8.384 ?-?-? 29.167 121.899 7.381 ?-?-? 44.871 116.984 8.613 ?-?-? 44.168 121.321 6.771 ?-?-? 43.934 110.625 8.026 ?-?-? 44.403 106.867 8.320 ?-?-? 44.403 109.757 8.367 ?-?-? 44.168 102.241 8.314 ?-?-? 44.871 102.530 8.613 ?-?-? 44.168 125.079 8.332 ?-?-? 29.870 123.922 8.695 ?-?-? 55.653 123.055 8.701 ?-?-? 44.403 105.999 8.373 ?-?-? 44.403 124.790 8.226 ?-?-? 44.403 113.805 8.361 P2CA-G3N-H 62.505 109.676 8.638 P2CB-G3N-H 31.172 109.712 8.642 G3CA-N-H 44.163 109.742 8.637 G3CA-S4N-H 44.205 116.401 8.381 S4CA-N-H 57.999 116.414 8.382 S4CA-D5N-H 58.050 121.951 8.552 S4CB-N-H 62.882 116.404 8.380 S4CB-D5N-H 62.908 121.944 8.552 D5CA-N-H 54.749 121.945 8.552 D5CA-F6N-H 54.774 121.176 8.393 D5CB-N-H 39.514 121.939 8.552 D5CB-F6N-H 39.529 121.158 8.397 F6CA-N-H 59.597 121.134 8.395 F6CA-D7N-H 59.529 118.698 8.189 F6CB-N-H 38.098 121.184 8.395 F6CB-D7N-H 38.169 118.632 8.192 D7CA-N-H 57.010 118.687 8.190 D7CA-V8N-H 57.103 120.171 7.751 D7CB-N-H 39.579 118.690 8.190 D7CB-V8N-H 39.559 120.076 7.747 V8CA-N-H 65.476 120.163 7.752 V8CA-K9N-H 65.502 121.163 7.969 V8CB-N-H 30.865 120.139 7.755 K9CA-N-H 59.128 121.153 7.959 K9CB-N-H 32.982 121.177 7.957 R10CA-N-H 59.742 118.959 8.853 R10CA-K11N-H 59.980 119.346 7.760 R10CB-N-H 28.875 118.946 8.855 R10CB-K11N-H 28.808 119.372 7.758 K11CA-N-H 58.791 119.390 7.762 K11CA-Y12N-H 58.905 121.520 7.784 K11CB-N-H 31.258 119.363 7.761 K11CB-Y12N-H 31.262 121.375 7.775 Y12CA-N-H 60.211 121.489 7.785 Y12CB-N-H 36.868 121.533 7.784 F13CA-N-H 59.848 120.403 8.974 F13CA-R14N-H 59.832 116.107 8.370 F13CB-N-H 39.381 120.376 8.983 R14CA-N-H 57.370 116.084 8.376 R14CB-N-H 27.082 116.117 8.374 Q15CA-N-H 57.795 119.614 7.977 Q15CB-N-H 27.448 119.656 7.984 Q15CB-E16N-H 27.526 120.453 8.314 E16CA-N-H 57.451 120.418 8.312 E16CB-N-H 28.698 120.453 8.314 E16CB-L17N-H 28.708 120.733 8.079 L17CA-N-H 56.946 120.764 8.082 L17CB-N-H 40.793 120.732 8.086 L17CB-E18N-H 40.729 117.774 7.805 E18CA-N-H 58.232 117.789 7.804 E18CB-N-H 27.921 117.777 7.805 R19CA-N-H 58.367 120.723 7.780 R19CA-L20N-H 58.405 118.474 7.650 R19CB-N-H 29.023 120.730 7.784 R19CB-L20N-H 29.111 118.383 7.644 L20CA-N-H 55.920 118.464 7.646 L20CA-D21N-H 55.856 117.268 7.304 L20CB-N-H 40.465 118.447 7.647 D21CA-N-H 53.087 117.310 7.309 D21CA-E22N-H 53.129 122.149 7.288 D21CB-N-H 40.090 117.288 7.309 D21CB-E22N-H 39.955 122.126 7.286 E22CA-N-H 58.019 122.131 7.287 E22CA-G23N-H 58.015 111.454 8.777 E22CB-N-H 28.251 122.127 7.287 E22CB-G23N-H 28.293 111.454 8.778 G23CA-N-H 44.009 111.478 8.776 G23CA-L24N-H 44.097 121.617 7.704 L24CA-N-H 53.766 121.636 7.702 L24CB-N-H 41.422 121.637 7.703 L24CB-R25N-H 41.438 127.104 8.716 R25CA-N-H 53.963 127.105 8.715 R25CA-K26N-H 54.172 124.592 8.236 R25CB-N-H 28.191 127.112 8.716 R25CB-K26N-H 28.276 124.577 8.235 K26CA-N-H 56.037 124.568 8.235 K26CA-E27N-H 55.866 120.782 8.031 K26CB-N-H 33.323 124.580 8.236 K26CB-E27N-H 33.484 120.773 8.042 E27CA-N-H 53.069 120.814 8.031 E27CB-N-H 32.289 120.832 8.028 E27CB-D28N-H 32.291 120.181 8.263 D28C-N-H 174.540 120.251 8.264 D28CA-N-H 53.480 120.171 8.264 D28CB-N-H 40.111 120.171 8.264 D28CB-M29N-H 40.159 126.587 9.031 M29CA-N-H 53.532 126.635 9.032 M29CA-A30N-H 53.581 130.165 8.440 M29CB-N-H 35.986 126.643 9.034 M29CB-A30N-H 35.991 130.174 8.434 A30CA-N-H 50.820 130.184 8.440 A30CA-V31N-H 50.798 123.053 8.227 A30CB-N-H 18.409 130.204 8.439 A30CB-V31N-H 18.363 123.045 8.236 V31CA-N-H 60.320 123.044 8.226 V31CA-H32N-H 60.320 126.891 8.984 V31CB-N-H 32.390 123.075 8.234 V31CB-H32N-H 32.405 126.882 8.987 H32CA-N-H 54.665 127.000 8.989 H32CA-V33N-H 54.540 113.554 8.380 H32CB-N-H 27.676 126.899 8.985 H32CB-V33N-H 27.703 113.574 8.383 V33CA-N-H 56.998 113.650 8.384 V33CB-N-H 35.181 113.595 8.383 R34CA-N-H 53.778 122.477 8.989 R34CA-R35N-H 53.734 124.320 9.316 R34CB-N-H 30.219 122.411 9.000 R34CB-R35N-H 30.288 124.473 9.316 R35CA-N-H 58.928 124.381 9.308 R35CB-N-H 29.013 124.437 9.319 D36CA-N-H 53.049 112.805 8.635 D36CB-N-H 38.614 112.893 8.646 D36CB-H37N-H 38.543 119.008 8.003 H37CB-N-H 28.522 119.043 7.998 V38CA-N-H 67.607 120.742 8.308 V38CA-F39N-H 67.830 124.678 9.580 V38CB-N-H 30.632 120.805 8.299 F39CA-N-H 62.226 124.701 9.578 F39CA-E40N-H 62.230 118.374 9.127 F39CB-N-H 38.465 124.774 9.575 F39CB-E40N-H 38.604 118.378 9.134 E40CA-N-H 58.612 118.397 9.120 E40CA-D41N-H 58.770 120.236 8.931 E40CB-N-H 28.839 118.386 9.124 D41CA-N-H 56.460 120.168 8.933 D41CA-S42N-H 56.473 117.130 8.292 D41CB-N-H 38.893 120.288 8.936 S42CB-N-H 61.605 117.030 8.291 Y43CA-N-H 60.162 123.596 8.065 Y43CB-N-H 35.449 123.619 8.067 R44CA-N-H 59.404 122.477 8.144 R44CB-N-H 28.698 122.477 8.144 E45CA-N-H 57.369 115.382 8.112 E45CB-N-H 31.139 115.421 8.108 L46CA-N-H 54.439 112.897 8.066 L46CB-N-H 43.892 112.936 8.067 H47CA-N-H 59.356 119.757 8.613 H47CB-N-H 25.859 119.780 8.609 R48CA-N-H 54.018 115.818 7.915 R48CB-N-H 28.319 115.804 7.915 K49CA-N-H 53.918 118.538 6.867 K49CB-N-H 30.992 118.526 6.870 S50CA-N-H 55.919 121.068 9.643 S50CB-N-H 61.857 121.073 9.646 P51CA-E52N-H 64.685 113.775 8.049 P51CB-E52N-H 30.522 113.751 8.047 E52CA-N-H 59.939 113.735 8.045 E52CA-E53N-H 59.732 120.734 7.788 E52CB-N-H 27.762 113.735 8.048 E52CB-E53N-H 27.792 120.742 7.788 E53CA-N-H 57.363 120.784 7.803 E53CA-M54N-H 57.526 113.191 7.383 M54CA-N-H 52.493 113.218 7.382 M54CA-K55N-H 52.513 117.591 7.097 M54CB-N-H 27.183 113.226 7.386 K55CA-N-H 56.139 117.567 7.093 K55CB-N-H 30.298 117.529 7.091 K55CB-N56N-H 30.490 115.580 7.177 N56CA-N-H 52.197 115.681 7.176 N56CA-R57N-H 52.222 118.783 7.930 N56CB-N-H 38.636 115.697 7.180 N56CB-R57N-H 38.582 118.873 7.927 R57CA-N-H 54.720 118.783 7.930 R57CA-L58N-H 54.716 124.790 8.736 R57CB-N-H 29.456 118.969 7.930 R57CB-L58N-H 29.409 124.736 8.736 L58CA-N-H 53.482 124.791 8.734 L58CA-Y59N-H 53.545 125.289 8.248 L58CB-N-H 40.131 124.805 8.736 L58CB-Y59N-H 40.180 125.274 8.241 Y59CA-N-H 55.077 125.315 8.241 Y59CA-I60N-H 55.034 124.817 8.002 Y59CB-N-H 38.042 125.277 8.239 Y59CB-I60N-H 38.066 124.813 7.996 I60CA-N-H 57.549 124.858 8.000 I60CA-V61N-H 57.567 127.153 8.302 I60CB-N-H 34.500 124.855 7.992 I60CB-V61N-H 34.488 127.154 8.290 V61CA-N-H 60.082 127.255 8.313 V61CA-F62N-H 60.073 127.550 8.601 V61CB-N-H 32.166 127.200 8.298 V61CB-F62N-H 32.200 127.540 8.600 F62CA-N-H 55.355 127.545 8.599 F62CB-N-H 37.780 127.535 8.601 F62CB-E63N-H 37.704 125.609 8.813 E63CA-N-H 57.138 125.608 8.813 E63CA-G64N-H 57.142 114.075 9.005 E63CB-N-H 29.197 125.592 8.813 E63CB-G64N-H 29.246 114.110 9.004 G64CA-N-H 44.722 114.089 9.002 G64CA-E65N-H 44.756 119.423 7.861 E65CA-N-H 54.186 119.330 7.865 E65CA-E66N-H 54.104 122.277 8.700 E65CB-N-H 30.238 119.399 7.864 E66CA-N-H 55.551 122.302 8.700 E66CA-G67N-H 55.522 110.235 8.614 E66CB-N-H 29.789 122.301 8.700 E66CB-G67N-H 29.732 110.227 8.614 G67CA-N-H 44.926 110.260 8.614 G67CA-Q68N-H 44.976 119.586 8.053 Q68CA-N-H 54.387 119.571 8.053 Q68CA-D69N-H 54.454 120.553 8.266 Q68CB-N-H 29.348 119.540 8.053 Q68CB-D69N-H 29.402 120.453 8.267 D69CA-N-H 53.113 120.511 8.266 D69CA-A70N-H 52.998 127.916 8.672 D69CB-N-H 40.694 120.558 8.266 D69CB-A70N-H 40.720 127.928 8.671 A70CA-N-H 54.300 127.955 8.672 A70CA-G71N-H 54.166 107.869 8.667 A70CB-N-H 17.627 127.965 8.673 A70CB-G71N-H 17.669 107.830 8.661 G71CA-N-H 46.053 107.858 8.662 G72CA-N-H 46.092 111.585 8.259 G72CA-L73N-H 46.095 122.716 8.078 L73CA-N-H 56.667 122.788 8.078 L73CB-N-H 40.814 122.779 8.084 L74CA-N-H 57.144 120.471 7.898 L74CA-R75N-H 57.169 117.481 7.831 L74CB-N-H 40.859 120.466 7.897 L74CB-R75N-H 40.892 117.522 7.826 R75CA-N-H 59.167 117.527 7.828 R75CB-N-H 28.938 117.480 7.829 E76CA-N-H 58.999 120.574 8.239 E76CA-W77N-H 59.018 120.946 8.989 E76CB-N-H 29.004 120.539 8.241 W77CA-N-H 62.568 120.859 8.988 W77CB-N-H 28.663 120.915 8.987 Y78CA-N-H 62.097 117.220 8.662 Y78CA-M79N-H 61.982 119.297 7.974 Y78CB-N-H 37.191 117.193 8.665 M79CA-N-H 58.290 119.325 7.977 M79CB-N-H 31.277 119.297 7.979 I80CA-N-H 64.730 119.778 8.652 I80CB-N-H 38.060 119.789 8.650 I80CB-I81N-H 37.947 120.720 8.823 I81CA-N-H 64.419 120.829 8.824 I81CA-S82N-H 64.231 114.370 7.622 I81CB-N-H 35.214 120.832 8.825 S82CA-N-H 60.332 114.356 7.620 S82CA-R83N-H 60.194 118.625 7.135 S82CB-N-H 62.266 114.342 7.621 S82CB-R83N-H 62.345 118.605 7.133 R83CA-N-H 57.371 118.595 7.134 R83CB-N-H 29.782 118.606 7.133 E84CA-N-H 57.763 119.008 8.584 E84CB-N-H 29.738 119.009 8.580 E84CB-M85N-H 29.636 114.672 7.686 M85CA-N-H 57.418 114.728 7.686 M85CA-F86N-H 57.357 113.834 6.400 M85CB-N-H 31.042 114.672 7.686 M85CB-F86N-H 31.137 113.788 6.410 F86CA-N-H 55.890 113.822 6.401 F86CA-N87N-H 55.888 123.922 7.845 F86CB-N-H 36.918 113.848 6.404 N87CA-N-H 51.057 123.843 7.854 N87CB-N-H 38.154 123.856 7.856 P88CA-M89N-H 63.717 118.384 8.538 M89CA-N-H 57.095 118.387 8.538 M89CB-N-H 31.011 118.384 8.540 Y90CA-N-H 57.123 116.289 6.994 Y90CA-A91N-H 57.052 113.763 7.458 Y90CB-N-H 36.950 116.331 6.998 Y90CB-A91N-H 37.127 113.750 7.454 A91CA-N-H 52.019 113.819 7.456 A91CB-N-H 17.004 113.833 7.459 L92CA-N-H 55.775 115.917 7.725 L92CB-N-H 40.921 115.919 7.727 F93CA-N-H 55.376 112.905 7.687 F93CA-R94N-H 55.403 120.234 9.580 F93CB-N-H 43.881 112.883 7.683 R94CA-N-H 53.034 120.346 9.577 R94CA-T95N-H 53.053 114.551 8.520 R94CB-N-H 32.713 120.272 9.579 R94CB-T95N-H 32.715 114.522 8.521 T95CA-N-H 60.678 114.528 8.521 T95CB-N-H 68.956 114.568 8.521 T95CB-S96N-H 68.950 119.329 8.300 S96CA-N-H 54.448 119.346 8.297 S96CB-N-H 63.069 119.326 8.298 P97CA-G98N-H 62.537 109.347 8.031 P97CB-G98N-H 31.117 109.309 8.030 G98CA-N-H 43.931 109.348 8.031 G98CA-D99N-H 43.963 119.961 8.315 D99CA-N-H 54.959 120.027 8.316 D99CA-R100N-H 54.804 117.180 7.645 D99CB-N-H 39.692 120.051 8.317 D99CB-R100N-H 39.679 117.160 7.644 R100CA-N-H 53.373 117.218 7.645 R100CA-V101N-H 53.374 124.552 8.332 R100CB-N-H 30.520 117.166 7.645 R100CB-V101N-H 30.567 124.611 8.330 V101CA-N-H 62.965 124.603 8.332 V101CA-T102N-H 63.127 117.505 7.341 V101CB-N-H 30.022 124.611 8.329 V101CB-T102N-H 29.890 117.488 7.335 T102CA-N-H 58.813 117.523 7.331 T102CB-N-H 71.359 117.552 7.335 Y103CA-N-H 56.755 118.800 8.329 Y103CB-N-H 41.500 118.811 8.326 T104CA-N-H 57.510 112.179 8.996 T104CB-N-H 69.810 112.254 8.998 T104CB-I105N-H 69.863 124.992 8.123 I105CA-N-H 62.187 125.102 8.128 I105CB-N-H 37.627 125.060 8.123 N106CB-N-H 37.933 125.717 8.616 S108CA-N-H 56.073 111.536 7.226 S108CB-N-H 61.227 111.469 7.230 S109CA-N-H 60.311 117.812 7.707 S109CB-N-H 61.556 117.785 7.702 N114CA-N-H 51.734 114.663 7.836 N114CB-N-H 38.042 114.760 7.835 N114CB-H115N-H 38.050 119.554 8.501 H115CA-N-H 59.851 119.544 8.503 H115CB-N-H 30.551 119.531 8.503 L116CA-N-H 57.745 119.659 7.682 L116CA-S117N-H 57.763 115.250 7.727 L116CB-N-H 38.412 119.706 7.694 L116CB-S117N-H 38.451 115.103 7.734 S117CA-N-H 60.186 115.257 7.732 S117CB-N-H 61.589 115.236 7.731 Y118CA-N-H 60.801 121.640 8.067 Y118CB-N-H 36.842 121.600 8.067 F119CA-N-H 64.244 119.413 9.066 F119CB-N-H 38.976 119.374 9.075 K120CA-N-H 59.041 119.860 7.842 K120CB-N-H 31.046 119.891 7.839 F121CA-N-H 59.706 118.999 7.870 F121CB-N-H 38.262 118.956 7.873 V122CA-N-H 66.021 118.996 8.967 V122CB-N-H 30.620 119.000 8.969 G123CA-R124N-H 46.480 120.158 7.838 R124CA-N-H 57.703 120.234 7.836 R124CB-N-H 29.380 120.206 7.831 I125CA-N-H 60.798 119.563 8.164 I125CB-N-H 34.035 119.612 8.158 V126CA-N-H 65.813 119.934 8.459 V126CA-A127N-H 65.862 119.004 7.866 V126CB-N-H 30.564 119.926 8.456 A127CA-N-H 54.260 119.037 7.865 A127CA-K128N-H 54.456 120.659 8.941 A127CB-N-H 19.281 119.069 7.864 K128CA-N-H 57.010 120.690 8.940 K128CB-N-H 31.302 120.724 8.940 A129CA-N-H 55.016 123.389 8.548 A129CB-N-H 16.747 123.442 8.552 V130CA-N-H 64.613 117.628 7.704 V130CB-N-H 30.477 117.722 7.704 Y131CA-N-H 62.222 125.854 9.604 Y131CB-N-H 38.010 125.960 9.594 D132CA-N-H 53.933 119.283 9.024 D132CB-N-H 39.491 119.295 9.027 D132CB-N133N-H 39.565 119.306 8.256 N133CA-N-H 52.854 119.391 8.268 N133CB-N-H 36.341 119.390 8.272 N133CB-R134N-H 36.458 119.460 8.484 R134CA-N-H 52.427 119.379 8.494 R134CB-N-H 30.808 119.411 8.494 R134CB-L135N-H 30.764 121.063 7.768 L135CA-N-H 53.208 120.950 7.768 L135CA-L136N-H 53.267 120.160 8.429 L135CB-N-H 42.276 120.929 7.768 L136CA-N-H 51.962 120.207 8.426 L136CA-E137N-H 51.961 122.217 8.196 L136CB-N-H 44.214 120.179 8.431 L136CB-E137N-H 44.211 122.132 8.192 E137CA-N-H 54.287 122.191 8.199 E137CB-N-H 27.005 122.232 8.196 E137CB-C138N-H 26.878 117.837 6.904 C138CA-N-H 54.998 117.887 6.904 C138CB-N-H 29.233 117.869 6.904 Y139CA-N-H 55.178 122.019 7.392 Y139CB-N-H 37.792 122.082 7.388 Y139CB-F140N-H 37.762 120.500 7.571 F140CA-N-H 54.553 120.468 7.581 F140CB-N-H 39.840 120.483 7.580 T141CA-N-H 60.274 110.640 7.799 T141CA-R142N-H 60.244 122.346 8.700 T141CB-N-H 69.387 110.638 7.801 T141CB-R142N-H 69.494 122.345 8.698 R142CA-N-H 59.009 122.266 8.696 R142CB-N-H 28.464 122.477 8.695 S143CA-N-H 59.908 111.754 8.315 S143CB-N-H 61.442 111.711 8.321 F144CA-N-H 60.338 124.555 7.733 F144CB-N-H 38.441 124.530 7.737 Y145CA-N-H 60.608 115.453 7.410 Y145CB-N-H 36.666 115.454 7.409 K146CA-N-H 60.098 116.640 7.954 K146CA-H147N-H 60.098 117.244 7.658 K146CB-N-H 30.926 116.626 7.952 H147CA-N-H 58.661 117.204 7.662 H147CB-N-H 29.198 117.189 7.651 I148CA-N-H 64.108 119.489 7.426 I148CA-L149N-H 64.107 116.306 7.388 I148CB-N-H 36.244 119.565 7.425 L149CA-N-H 54.511 116.293 7.379 L149CA-G150N-H 54.376 105.169 7.680 L149CB-N-H 41.690 116.289 7.376 G150CA-N-H 45.088 105.172 7.677 K151CA-N-H 54.565 118.889 8.012 K151CA-S152N-H 54.481 115.539 8.003 K151CB-N-H 32.075 118.856 8.011 K151CB-S152N-H 31.980 115.539 8.003 S152CA-N-H 57.161 115.540 8.000 S152CB-N-H 62.804 115.538 7.999 G158CA-N-H 45.798 110.936 8.527 G158CA-A159N-H 45.863 122.531 8.152 A159CA-N-H 52.959 122.502 8.161 A159CA-I160N-H 53.030 107.326 7.275 A159CB-N-H 18.429 122.565 8.157 A159CB-I160N-H 18.397 107.313 7.279 I160CA-N-H 58.989 107.308 7.275 I160CB-N-H 37.805 107.240 7.278 I160CB-R161N-H 37.657 121.109 7.144 R161CA-N-H 59.002 121.101 7.151 R161CB-N-H 29.505 121.119 7.150 R161CB-K162N-H 29.588 119.514 8.831 K162CA-N-H 58.837 119.540 8.830 K162CB-N-H 30.990 119.504 8.827 Q163CA-N-H 59.352 122.890 9.814 Q163CB-N-H 27.292 122.766 9.810 L164CA-N-H 56.275 118.141 8.130 L164CA-A165N-H 56.356 119.150 7.886 L164CB-N-H 41.241 118.152 8.139 L164CB-A165N-H 41.256 119.086 7.882 A165CA-N-H 54.176 119.133 7.887 A165CB-N-H 16.724 119.140 7.889 A165CB-A166N-H 16.908 121.216 7.600 A166CA-N-H 54.278 121.269 7.598 A166CB-N-H 18.355 121.246 7.597 F167CA-N-H 60.286 118.567 8.060 F167CB-N-H 38.594 118.622 8.063 L168CA-N-H 56.280 118.347 8.830 L168CB-N-H 38.949 118.321 8.828 E169CA-N-H 58.654 118.658 8.068 E169CB-N-H 28.867 118.630 8.065 G170CA-N-H 45.686 103.421 7.764 F171CA-N-H 58.861 122.335 8.004 F171CB-N-H 39.078 122.273 8.000 Y172CA-N-H 54.716 116.984 9.041 Y172CA-E173N-H 54.950 116.406 7.199 Y172CB-N-H 35.898 117.028 9.036 E173CA-N-H 57.416 116.402 7.191 E173CB-N-H 29.831 116.377 7.191 E173CB-I174N-H 29.847 115.290 7.062 I174CA-N-H 60.476 115.306 7.063 I174CA-I175N-H 60.437 118.689 7.905 I174CB-N-H 36.944 115.288 7.066 I174CB-I175N-H 37.037 118.729 7.908 I175CA-N-H 54.764 118.729 7.908 P176CA-K177N-H 61.831 126.284 8.370 K177CA-N-H 58.798 126.336 8.377 K177CA-R178N-H 58.700 114.961 8.707 K177CB-N-H 30.794 126.422 8.377 R178CA-N-H 57.206 114.994 8.698 R178CA-L179N-H 57.203 117.568 7.438 R178CB-N-H 27.995 114.961 8.701 R178CB-L179N-H 28.086 117.547 7.436 L179CA-N-H 55.336 117.549 7.437 L179CA-I180N-H 55.269 115.863 7.673 L179CB-N-H 41.508 117.545 7.440 L179CB-I180N-H 41.383 115.966 7.682 I180CA-N-H 58.665 115.935 7.673 I180CB-N-H 38.808 115.901 7.674 S181CA-N-H 59.542 111.080 7.785 S181CB-N-H 62.662 111.085 7.785 I182CA-N-H 61.766 114.631 6.864 I182CA-F183N-H 61.537 121.244 7.363 I182CB-N-H 36.549 114.632 6.864 F183CA-N-H 58.032 121.254 7.363 F183CB-N-H 39.317 121.260 7.364 T184CA-N-H 59.784 109.430 8.916 T184CB-N-H 70.174 109.420 8.922 E185CA-N-H 60.121 120.113 10.099 E185CB-N-H 27.450 120.032 10.117 Q186CA-N-H 57.978 118.682 8.174 Q186CB-N-H 27.257 118.668 8.175 Q186CB-E187N-H 27.175 119.392 7.386 E187CA-N-H 57.314 119.371 7.393 E187CB-N-H 28.899 119.329 7.391 L188CA-N-H 56.138 119.584 8.583 L188CA-E189N-H 56.177 117.803 6.953 L188CB-N-H 40.444 119.596 8.586 E189CA-N-H 58.685 117.842 6.949 E189CA-L190N-H 58.858 119.843 7.100 E189CB-N-H 28.002 117.850 6.952 E189CB-L190N-H 28.106 119.918 7.101 L190CA-N-H 56.442 119.895 7.101 L190CB-N-H 40.484 119.940 7.099 L191CA-N-H 56.323 121.258 8.261 L191CA-I192N-H 56.254 114.298 7.701 L191CB-N-H 42.163 121.273 8.258 I192CA-N-H 63.655 114.305 7.693 I192CB-N-H 38.009 114.370 7.697 S193CA-N-H 57.695 110.349 8.147 S193CB-N-H 65.555 110.328 8.144 G194CA-N-H 44.929 111.990 8.116 G194CA-L195N-H 44.742 126.248 7.583 L195CA-N-H 55.759 126.281 7.584 L195CB-N-H 42.637 126.279 7.584 ; 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 . . C 13 CA|CB . 'not observed' 60 ppm . . . . . . 52544 2 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 2 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 2 3 $software_3 . . 52544 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 52544 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name CBCA(CO)NH _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 '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 ; Assignment w1 w2 w3 ?-?-? 39.897 120.751 8.054 ?-?-? 59.166 120.743 8.238 ?-?-? 57.898 120.762 8.554 ?-?-? 32.983 111.286 6.719 ?-?-? 29.320 119.899 8.598 ?-?-? 31.316 125.807 8.638 ?-?-? 16.741 115.828 7.698 ?-?-? 44.400 133.462 8.332 ?-?-? 44.912 123.520 8.051 ?-?-? 44.400 137.220 8.326 ?-?-? 42.759 128.837 8.373 ?-?-? 44.430 119.299 8.224 ?-?-? 32.748 114.965 6.868 ?-?-? 53.367 121.298 8.268 ?-?-? 45.103 124.501 8.056 ?-?-? 62.213 127.680 8.637 ?-?-? 44.449 122.135 8.222 ?-?-? 54.478 114.383 7.997 ?-?-? 32.680 112.070 6.865 ?-?-? 62.917 108.601 8.337 ?-?-? 59.197 118.639 8.071 ?-?-? 31.274 111.781 8.637 ?-?-? 62.736 112.070 8.474 ?-?-? 44.247 121.322 8.327 ?-?-? 57.612 112.067 8.473 ?-?-? 44.240 115.904 8.303 ?-?-? 55.572 127.388 8.610 ?-?-? 44.400 121.610 8.302 ?-?-? 44.400 114.961 8.355 ?-?-? 57.526 112.070 8.537 ?-?-? 44.127 115.219 8.382 ?-?-? 62.682 101.374 8.513 ?-?-? 40.088 121.075 8.128 ?-?-? 29.633 125.079 7.657 ?-?-? 62.828 110.637 8.382 ?-?-? 44.946 112.679 8.055 ?-?-? 44.308 127.968 8.368 ?-?-? 55.387 136.666 8.612 ?-?-? 44.948 118.362 8.054 ?-?-? 44.165 134.618 8.308 ?-?-? 44.400 128.837 8.314 ?-?-? 44.165 134.618 8.373 ?-?-? 57.526 112.937 8.472 ?-?-? 62.638 129.804 8.476 ?-?-? 62.513 129.707 8.485 ?-?-? 57.291 122.477 8.619 ?-?-? 44.400 129.704 8.314 ?-?-? 32.991 112.174 6.732 ?-?-? 44.396 134.329 8.226 ?-?-? 44.165 124.211 8.378 ?-?-? 62.682 114.961 8.484 ?-?-? 29.366 114.936 6.870 ?-?-? 56.345 119.233 7.384 ?-?-? 44.400 127.970 8.314 ?-?-? 54.010 125.657 8.238 ?-?-? 44.267 131.728 8.371 ?-?-? 57.171 110.658 8.382 ?-?-? 55.430 125.431 8.611 ?-?-? 37.709 120.994 7.702 ?-?-? 57.628 110.915 8.527 ?-?-? 44.394 120.256 8.228 ?-?-? 62.682 108.890 8.478 ?-?-? 44.400 122.188 8.326 ?-?-? 29.399 112.359 7.487 ?-?-? 54.981 125.339 7.668 ?-?-? 44.400 136.353 8.314 ?-?-? 31.274 126.813 8.637 ?-?-? 44.400 137.220 8.308 ?-?-? 53.997 122.490 8.237 ?-?-? 44.400 131.728 8.314 ?-?-? 42.759 127.970 8.332 ?-?-? 40.649 117.852 7.645 ?-?-? 63.385 122.477 8.631 ?-?-? 44.165 127.391 7.715 ?-?-? 44.308 137.219 8.369 ?-?-? 44.165 124.211 8.255 ?-?-? 29.825 113.283 8.615 ?-?-? 31.274 127.680 8.642 ?-?-? 28.461 116.984 8.666 ?-?-? 62.688 111.803 8.390 ?-?-? 31.274 112.359 8.032 ?-?-? 29.867 112.359 8.619 ?-?-? 54.417 119.643 8.610 ?-?-? 44.165 123.344 8.314 ?-?-? 31.977 114.383 7.997 ?-?-? 44.868 135.775 8.056 ?-?-? 43.931 120.453 7.704 ?-?-? 44.400 124.211 8.326 ?-?-? 54.244 122.766 8.267 ?-?-? 62.682 132.595 8.472 ?-?-? 29.867 109.179 8.619 ?-?-? 56.324 119.148 7.889 ?-?-? 44.868 117.274 8.056 ?-?-? 44.400 133.462 8.232 ?-?-? 39.712 113.226 7.645 ?-?-? 63.385 110.046 8.026 ?-?-? 62.448 113.515 8.642 ?-?-? 44.400 108.890 8.226 ?-?-? 44.243 129.773 8.372 ?-?-? 39.712 114.094 7.645 ?-?-? 31.039 114.672 8.642 ?-?-? 62.682 106.867 8.472 ?-?-? 62.323 112.645 8.637 ?-?-? 44.466 123.954 8.230 ?-?-? 62.682 102.241 8.466 ?-?-? 28.930 124.790 8.332 ?-?-? 62.682 106.867 8.490 ?-?-? 57.526 129.704 8.478 ?-?-? 57.632 109.756 8.471 ?-?-? 44.356 121.221 8.232 ?-?-? 44.165 120.453 9.587 ?-?-? 62.213 116.406 8.637 ?-?-? 44.210 121.355 8.379 ?-?-? 44.165 121.321 7.985 ?-?-? 62.213 101.952 8.642 ?-?-? 54.478 123.633 8.267 ?-?-? 57.526 111.781 8.085 ?-?-? 62.536 110.914 8.531 ?-?-? 53.306 125.079 8.249 ?-?-? 44.400 133.462 8.373 ?-?-? 62.448 101.085 8.637 ?-?-? 62.321 111.780 8.639 ?-?-? 44.395 124.939 8.229 ?-?-? 44.513 131.566 8.224 ?-?-? 44.016 131.488 8.231 ?-?-? 32.914 112.937 7.493 ?-?-? 31.039 105.710 8.642 ?-?-? 44.868 128.259 8.050 ?-?-? 40.884 126.813 8.672 ?-?-? 44.487 137.206 8.232 ?-?-? 45.103 124.211 7.581 ?-?-? 62.213 126.813 8.642 ?-?-? 27.758 112.359 7.481 ?-?-? 68.307 128.259 8.109 ?-?-? 60.573 128.259 8.085 ?-?-? 31.274 115.539 8.642 ?-?-? 53.350 120.993 8.106 ?-?-? 31.274 112.648 8.637 ?-?-? 44.283 132.609 8.374 ?-?-? 16.976 107.445 7.275 ?-?-? 44.389 130.572 8.226 ?-?-? 59.493 121.761 8.089 ?-?-? 27.258 111.518 6.717 ?-?-? 25.736 121.736 8.094 ?-?-? 44.311 135.484 8.370 ?-?-? 44.400 136.353 8.373 ?-?-? 57.994 119.875 8.560 ?-?-? 63.151 108.890 8.642 ?-?-? 44.236 122.212 8.371 ?-?-? 57.526 107.734 8.484 ?-?-? 16.976 123.344 8.220 ?-?-? 70.417 119.875 10.103 ?-?-? 44.450 125.928 8.226 ?-?-? 31.274 102.819 8.631 ?-?-? 32.680 112.937 6.877 ?-?-? 29.359 112.088 6.867 ?-?-? 62.448 115.539 8.637 ?-?-? 62.448 106.578 8.642 ?-?-? 44.911 113.702 8.048 ?-?-? 44.400 129.704 8.226 ?-?-? 44.400 108.890 8.320 ?-?-? 62.682 105.132 8.466 ?-?-? 44.333 116.693 8.230 ?-?-? 54.947 119.297 7.645 ?-?-? 62.213 105.710 8.637 ?-?-? 41.587 127.970 8.326 ?-?-? 62.917 119.875 8.554 ?-?-? 18.382 124.211 8.232 ?-?-? 44.868 129.415 7.586 ?-?-? 62.448 107.156 8.038 ?-?-? 62.297 119.277 8.636 ?-?-? 62.927 120.762 8.551 ?-?-? 44.471 135.262 8.226 ?-?-? 31.039 108.312 8.038 ?-?-? 62.448 111.492 8.026 ?-?-? 27.289 111.492 7.422 ?-?-? 62.213 103.687 8.642 ?-?-? 31.114 111.503 7.222 ?-?-? 62.682 129.704 8.525 ?-?-? 44.868 127.391 7.586 ?-?-? 44.400 134.618 8.326 ?-?-? 60.340 118.951 8.336 ?-?-? 62.448 124.790 8.642 ?-?-? 62.682 109.468 8.384 ?-?-? 32.680 112.359 7.481 ?-?-? 55.441 111.513 8.610 ?-?-? 57.994 112.648 8.772 ?-?-? 42.759 127.970 8.373 ?-?-? 62.728 112.926 8.473 ?-?-? 29.689 125.341 7.668 ?-?-? 29.399 122.766 8.267 ?-?-? 44.400 135.486 8.314 ?-?-? 45.727 121.321 8.160 ?-?-? 44.165 123.344 8.378 ?-?-? 45.692 123.632 8.151 ?-?-? 62.682 107.734 8.478 ?-?-? 55.498 113.289 8.614 ?-?-? 29.867 111.492 8.613 ?-?-? 44.434 132.579 8.225 ?-?-? 62.448 110.625 8.032 ?-?-? 44.231 125.097 8.378 ?-?-? 43.931 122.766 7.704 ?-?-? 44.165 116.695 8.144 ?-?-? 44.868 116.406 8.056 ?-?-? 44.247 120.452 8.377 ?-?-? 40.123 125.109 8.248 ?-?-? 54.947 125.079 7.657 ?-?-? 62.571 109.757 8.476 ?-?-? 55.416 105.421 8.619 ?-?-? 62.448 102.819 8.648 ?-?-? 44.400 128.837 8.232 ?-?-? 43.822 116.103 8.598 ?-?-? 44.268 132.604 8.311 ?-?-? 44.400 128.837 8.373 ?-?-? 33.149 111.492 7.422 ?-?-? 32.567 114.672 8.520 ?-?-? 62.530 112.071 8.535 ?-?-? 62.682 117.563 8.472 ?-?-? 39.712 121.032 7.651 ?-?-? 44.400 108.890 8.367 ?-?-? 28.227 123.344 8.238 ?-?-? 55.416 106.288 8.613 ?-?-? 57.582 112.069 8.522 ?-?-? 55.650 110.336 8.384 ?-?-? 62.213 114.672 8.642 ?-?-? 51.431 107.445 7.275 ?-?-? 29.867 105.421 8.613 ?-?-? 62.213 104.843 8.637 ?-?-? 44.399 136.067 8.226 ?-?-? 44.486 136.169 8.231 ?-?-? 44.202 119.523 8.373 ?-?-? 55.416 112.359 8.613 P2CA-G3N-H 62.342 109.691 8.641 P2CB-G3N-H 31.187 109.687 8.640 P2CB-G3N-H 31.189 109.695 8.640 G3CA-S4N-H 44.152 116.405 8.383 S4CA-D5N-H 57.929 121.940 8.552 S4CB-D5N-H 62.973 121.892 8.552 D5CA-F6N-H 54.717 121.181 8.395 D5CB-F6N-H 39.515 121.146 8.396 F6CA-D7N-H 59.482 118.661 8.192 F6CB-D7N-H 38.163 118.672 8.192 D7CA-V8N-H 56.861 120.159 7.754 D7CB-V8N-H 39.617 120.149 7.753 V8CA-K9N-H 65.359 121.150 7.959 V8CB-K9N-H 31.002 121.130 7.961 K9CA-R10N-H 59.040 119.102 8.850 K9CB-R10N-H 33.058 118.884 8.850 R10CA-K11N-H 59.610 119.363 7.761 R10CB-K11N-H 28.937 119.370 7.763 K11CA-Y12N-H 58.856 121.502 7.788 K11CB-Y12N-H 31.294 121.506 7.789 Y12CA-F13N-H 60.203 120.403 8.975 Y12CB-F13N-H 36.847 120.349 8.959 F13CA-R14N-H 59.869 116.117 8.378 F13CB-R14N-H 39.404 116.117 8.376 R14CA-Q15N-H 57.372 119.614 7.981 R14CB-Q15N-H 27.184 119.675 7.981 Q15CA-E16N-H 57.760 120.453 8.314 Q15CB-E16N-H 27.494 120.451 8.314 E16CA-L17N-H 57.331 120.782 8.084 E16CB-L17N-H 28.863 120.775 8.087 L17CA-E18N-H 56.913 117.690 7.802 L17CB-E18N-H 40.784 117.801 7.807 E18CA-R19N-H 58.085 120.730 7.780 E18CB-R19N-H 27.928 120.733 7.785 R19CA-L20N-H 58.258 118.457 7.650 R19CB-L20N-H 29.001 118.463 7.650 L20CA-D21N-H 55.880 117.283 7.310 L20CB-D21N-H 40.447 117.292 7.310 D21CA-E22N-H 53.000 122.124 7.288 D21CB-E22N-H 40.045 122.134 7.288 E22CA-G23N-H 57.901 111.478 8.778 E22CB-G23N-H 28.323 111.478 8.779 G23CA-L24N-H 43.986 121.608 7.703 L24CA-R25N-H 53.739 127.125 8.717 L24CB-R25N-H 41.430 127.135 8.715 R25CA-K26N-H 54.015 124.562 8.237 R25CB-K26N-H 28.273 124.566 8.236 K26CA-E27N-H 56.012 120.815 8.033 K26CB-E27N-H 33.312 120.824 8.032 E27CA-D28N-H 52.998 120.208 8.262 E27CB-D28N-H 32.336 120.181 8.262 D28CA-M29N-H 53.455 126.592 9.037 D28CB-M29N-H 40.137 126.609 9.036 M29CA-A30N-H 53.554 130.257 8.436 M29CB-A30N-H 36.031 130.250 8.435 A30CA-V31N-H 50.818 123.072 8.227 A30CB-V31N-H 18.381 123.089 8.230 V31CA-H32N-H 60.308 126.994 8.986 V31CB-H32N-H 32.416 127.018 8.984 H32CA-V33N-H 54.677 113.595 8.381 H32CB-V33N-H 27.915 113.624 8.382 V33CA-R34N-H 56.822 122.477 9.000 V33CB-R34N-H 35.005 122.359 8.997 R35CA-D36N-H 58.951 112.852 8.638 R35CB-D36N-H 29.256 112.871 8.646 D36CA-H37N-H 52.915 119.050 7.999 D36CB-H37N-H 38.564 119.051 7.992 V38CA-F39N-H 67.561 124.674 9.579 V38CB-F39N-H 30.606 124.791 9.582 F39CA-E40N-H 61.979 118.430 9.124 F39CB-E40N-H 38.540 118.430 9.124 E40CA-D41N-H 58.634 120.243 8.940 E40CB-D41N-H 28.901 120.195 8.937 D41CA-S42N-H 56.412 117.044 8.296 D41CB-S42N-H 38.919 117.039 8.292 S42CB-Y43N-H 61.529 123.568 8.080 Y43CA-R44N-H 59.926 122.494 8.147 Y43CB-R44N-H 35.607 122.520 8.144 R44CA-E45N-H 59.229 115.418 8.103 R44CB-E45N-H 28.703 115.405 8.108 E45CA-L46N-H 57.414 112.932 8.066 E45CB-L46N-H 31.264 112.845 8.062 L46CA-H47N-H 54.307 119.795 8.621 L46CB-H47N-H 43.933 119.880 8.615 H47CA-R48N-H 59.296 115.767 7.898 H47CB-R48N-H 25.879 115.804 7.904 R48CA-K49N-H 53.884 118.520 6.870 R48CB-K49N-H 28.375 118.589 6.869 K49CA-S50N-H 53.861 121.088 9.649 K49CB-S50N-H 31.039 121.032 9.646 P51CA-E52N-H 64.725 113.721 8.046 P51CB-E52N-H 30.531 113.759 8.046 E52CA-E53N-H 59.829 120.810 7.802 E52CB-E53N-H 27.723 120.810 7.803 E53CA-M54N-H 57.532 113.132 7.380 E53CB-M54N-H 29.277 113.200 7.381 M54CA-K55N-H 52.401 117.501 7.094 M54CB-K55N-H 27.350 117.538 7.093 K55CA-N56N-H 56.181 115.672 7.182 K55CB-N56N-H 30.484 115.622 7.176 N56CA-R57N-H 52.179 118.816 7.933 N56CB-R57N-H 38.646 118.920 7.933 R57CA-L58N-H 54.683 124.752 8.739 R57CB-L58N-H 29.474 124.729 8.741 L58CA-Y59N-H 53.420 125.297 8.239 L58CB-Y59N-H 40.236 125.374 8.226 Y59CA-I60N-H 55.096 124.902 7.997 Y59CB-I60N-H 38.093 124.870 7.995 I60CA-V61N-H 57.514 127.230 8.304 I60CB-V61N-H 34.506 127.282 8.295 V61CA-F62N-H 60.037 127.468 8.601 V61CB-F62N-H 32.185 127.425 8.599 F62CA-E63N-H 55.248 125.550 8.816 F62CB-E63N-H 37.854 125.596 8.815 E63CA-G64N-H 57.033 114.064 9.007 E63CB-G64N-H 29.196 114.067 9.008 G64CA-E65N-H 44.695 119.441 7.864 E65CA-E66N-H 53.942 122.307 8.702 E65CB-E66N-H 30.189 122.309 8.701 E66CA-G67N-H 55.457 110.308 8.616 E66CB-G67N-H 29.749 110.336 8.616 G67CA-Q68N-H 44.934 119.531 8.054 Q68CA-D69N-H 54.343 120.563 8.267 Q68CB-D69N-H 29.373 120.556 8.267 D69CA-A70N-H 53.075 127.966 8.674 D69CB-A70N-H 40.758 127.972 8.673 A70CA-G71N-H 54.162 107.808 8.664 A70CB-G71N-H 17.658 107.817 8.665 G71CA-G72N-H 46.038 111.581 8.261 G72CA-L73N-H 46.015 122.717 8.083 L73CA-L74N-H 56.588 120.453 7.897 L73CB-L74N-H 40.820 120.458 7.894 L74CA-R75N-H 57.086 117.591 7.823 L74CB-R75N-H 40.860 117.500 7.826 R75CA-E76N-H 59.166 120.453 8.244 R75CB-E76N-H 29.018 120.515 8.237 E76CA-W77N-H 58.941 120.830 8.990 E76CB-W77N-H 28.861 120.916 8.989 W77CA-Y78N-H 62.456 117.218 8.664 W77CB-Y78N-H 28.528 117.185 8.661 Y78CA-M79N-H 61.986 119.363 7.974 Y78CB-M79N-H 37.133 119.297 7.979 M79CA-I80N-H 58.120 119.856 8.646 M79CB-I80N-H 31.274 119.875 8.648 I80CA-I81N-H 64.688 120.837 8.825 I80CB-I81N-H 38.081 120.813 8.820 I81CA-S82N-H 64.350 114.331 7.623 I81CB-S82N-H 35.256 114.379 7.622 S82CA-R83N-H 60.387 118.590 7.131 S82CB-R83N-H 62.261 118.612 7.133 R83CA-E84N-H 57.297 119.322 8.586 R83CB-E84N-H 29.874 119.045 8.587 E84CA-M85N-H 57.739 114.727 7.686 E84CB-M85N-H 29.706 114.728 7.684 M85CA-F86N-H 57.366 113.805 6.403 M85CB-F86N-H 31.093 113.840 6.402 F86CA-N87N-H 55.885 123.922 7.856 F86CB-N87N-H 36.899 123.922 7.856 P88CA-M89N-H 63.604 118.371 8.538 P88CB-M89N-H 30.970 118.372 8.537 M89CA-Y90N-H 57.009 116.318 6.995 M89CB-Y90N-H 31.035 116.333 6.996 Y90CA-A91N-H 57.015 113.796 7.457 Y90CB-A91N-H 37.045 113.793 7.455 A91CA-L92N-H 52.079 115.890 7.731 A91CB-L92N-H 16.978 115.873 7.731 L92CA-F93N-H 55.629 112.871 7.690 L92CB-F93N-H 40.945 112.911 7.671 F93CA-R94N-H 55.195 120.255 9.576 F93CB-R94N-H 43.992 120.303 9.579 R94CA-T95N-H 52.923 114.562 8.523 R94CB-T95N-H 32.757 114.572 8.523 T95CA-S96N-H 60.529 119.325 8.300 T95CB-S96N-H 68.903 119.334 8.298 P97CA-G98N-H 62.386 109.376 8.032 P97CB-G98N-H 31.210 109.375 8.031 G98CA-D99N-H 43.956 120.050 8.320 D99CA-R100N-H 54.874 117.167 7.646 D99CB-R100N-H 39.712 117.155 7.645 R100CA-V101N-H 53.327 124.582 8.334 R100CB-V101N-H 30.526 124.589 8.334 V101CA-T102N-H 62.996 117.525 7.334 V101CB-T102N-H 30.000 117.534 7.329 T102CA-Y103N-H 58.779 118.769 8.327 T102CB-Y103N-H 71.359 118.755 8.327 Y103CA-T104N-H 56.625 112.154 8.999 Y103CB-T104N-H 41.666 112.303 9.005 T104CA-I105N-H 57.469 125.032 8.127 T104CB-I105N-H 69.966 125.022 8.129 I105CA-N106N-H 62.219 125.792 8.634 P107CA-S108N-H 63.225 111.436 7.221 P107CB-S108N-H 31.114 111.503 7.222 S108CA-S109N-H 56.264 117.718 7.703 S108CB-S109N-H 61.215 117.852 7.700 P113CA-N114N-H 63.366 114.679 7.833 P113CB-N114N-H 31.132 114.750 7.830 N114CA-H115N-H 51.714 119.531 8.505 N114CB-H115N-H 38.049 119.494 8.507 H115CA-L116N-H 59.767 119.568 7.702 H115CB-L116N-H 30.584 119.641 7.702 L116CA-S117N-H 57.760 115.250 7.727 L116CB-S117N-H 38.368 115.173 7.733 S117CA-Y118N-H 60.126 121.605 8.069 S117CB-Y118N-H 61.685 121.591 8.071 Y118CA-F119N-H 60.789 119.254 9.061 Y118CB-F119N-H 36.841 119.407 9.071 F119CA-K120N-H 64.080 119.818 7.839 F119CB-K120N-H 38.981 119.824 7.836 K120CA-F121N-H 59.038 118.992 7.874 K120CB-F121N-H 30.959 119.026 7.873 F121CA-V122N-H 59.561 118.901 8.977 F121CB-V122N-H 38.321 118.950 8.970 G123CA-R124N-H 46.513 120.181 7.837 R124CA-I125N-H 57.707 119.589 8.167 R124CB-I125N-H 29.363 119.525 8.164 I125CA-V126N-H 60.625 119.906 8.464 I125CB-V126N-H 34.068 119.980 8.454 V126CA-A127N-H 65.878 119.037 7.867 V126CB-A127N-H 30.823 119.041 7.867 A127CA-K128N-H 54.258 120.711 8.940 A127CB-K128N-H 19.280 120.702 8.940 K128CA-A129N-H 56.853 123.482 8.551 K128CB-A129N-H 31.339 123.395 8.548 A129CA-V130N-H 54.910 117.664 7.705 A129CB-V130N-H 16.733 117.651 7.707 V130CA-Y131N-H 64.585 125.752 9.604 V130CB-Y131N-H 30.596 125.909 9.602 Y131CA-D132N-H 62.048 119.300 9.026 Y131CB-D132N-H 37.942 119.254 9.025 D132CA-N133N-H 54.084 119.396 8.271 D132CB-N133N-H 39.546 119.383 8.269 N133CA-R134N-H 52.524 119.373 8.495 N133CB-R134N-H 36.348 119.376 8.494 R134CA-L135N-H 52.281 120.933 7.773 R134CB-L135N-H 30.834 120.964 7.767 L135CA-L136N-H 53.249 120.156 8.428 L135CB-L136N-H 42.205 120.179 8.422 L136CA-E137N-H 52.020 122.217 8.198 L136CB-E137N-H 44.266 122.215 8.193 E137CA-C138N-H 54.196 117.867 6.905 E137CB-C138N-H 27.081 117.869 6.906 C138CA-Y139N-H 54.947 122.188 7.393 C138CB-Y139N-H 29.238 122.166 7.396 Y139CA-F140N-H 55.097 120.496 7.588 Y139CB-F140N-H 37.739 120.479 7.589 F140CA-T141N-H 54.523 110.639 7.807 F140CB-T141N-H 39.888 110.698 7.800 T141CA-R142N-H 60.372 122.358 8.697 T141CB-R142N-H 69.281 122.294 8.699 R142CA-S143N-H 59.072 111.686 8.309 R142CB-S143N-H 28.380 111.759 8.319 S143CA-F144N-H 60.023 124.552 7.735 S143CB-F144N-H 61.519 124.522 7.738 F144CA-Y145N-H 60.380 115.394 7.410 F144CB-Y145N-H 38.460 115.430 7.411 Y145CA-K146N-H 60.565 116.522 7.960 Y145CB-K146N-H 36.804 116.601 7.950 K146CA-H147N-H 59.964 117.285 7.659 K146CB-H147N-H 30.968 117.189 7.653 H147CA-I148N-H 58.594 119.524 7.429 I148CA-L149N-H 64.099 116.325 7.380 I148CB-L149N-H 36.376 116.418 7.383 L149CA-G150N-H 54.455 105.183 7.679 L149CB-G150N-H 41.687 105.166 7.679 G150CA-K151N-H 45.146 118.857 8.012 K151CA-S152N-H 54.581 115.540 8.000 K151CB-S152N-H 32.139 115.552 8.001 G158CA-A159N-H 45.770 122.528 8.158 A159CA-I160N-H 52.877 107.283 7.278 A159CB-I160N-H 18.363 107.287 7.279 I160CA-R161N-H 59.033 121.084 7.147 I160CB-R161N-H 37.764 121.193 7.151 R161CA-K162N-H 59.001 119.459 8.829 R161CB-K162N-H 29.572 119.546 8.832 K162CA-Q163N-H 58.831 122.839 9.809 K162CA-Q163N-H 58.864 122.981 9.808 K162CB-Q163N-H 31.169 122.862 9.812 Q163CA-L164N-H 59.332 118.144 8.142 Q163CB-L164N-H 27.200 118.160 8.142 L164CA-A165N-H 56.324 119.148 7.889 L164CB-A165N-H 41.203 119.147 7.894 A165CA-A166N-H 54.201 121.245 7.598 A165CB-A166N-H 16.707 121.262 7.598 A166CA-F167N-H 54.188 118.641 8.060 A166CB-F167N-H 18.368 118.578 8.062 F167CA-L168N-H 60.382 118.356 8.832 F167CB-L168N-H 38.533 118.307 8.832 L168CA-E169N-H 56.241 118.620 8.071 L168CB-E169N-H 38.899 118.626 8.064 E169CA-G170N-H 58.621 103.441 7.756 E169CB-G170N-H 28.867 103.448 7.748 G170CA-F171N-H 45.707 122.376 8.010 F171CA-Y172N-H 58.932 116.984 9.047 F171CB-Y172N-H 39.243 116.984 9.041 Y172CA-E173N-H 54.713 116.406 7.193 Y172CB-E173N-H 35.971 116.400 7.193 E173CA-I174N-H 57.353 115.293 7.070 E173CB-I174N-H 30.021 115.343 7.067 I174CA-I175N-H 60.445 118.747 7.911 I174CB-I175N-H 37.066 118.774 7.911 P176CA-K177N-H 61.809 126.348 8.375 P176CB-K177N-H 31.784 126.333 8.378 K177CA-R178N-H 58.827 115.009 8.700 K177CB-R178N-H 30.944 114.975 8.703 R178CA-L179N-H 57.221 117.529 7.437 R178CB-L179N-H 28.025 117.544 7.434 L179CA-I180N-H 55.261 115.968 7.671 L179CB-I180N-H 41.462 115.889 7.668 I180CA-S181N-H 58.608 111.048 7.783 I180CB-S181N-H 38.778 111.089 7.789 S181CA-I182N-H 59.417 114.610 6.865 S181CB-I182N-H 62.696 114.623 6.862 I182CA-F183N-H 61.810 121.187 7.364 I182CB-F183N-H 36.485 121.245 7.358 F183CA-T184N-H 57.863 109.466 8.924 F183CB-T184N-H 39.258 109.515 8.922 F183CB-T184N-H 39.258 109.515 8.922 T184CA-E185N-H 59.782 120.161 10.104 T184CB-E185N-H 70.173 120.106 10.113 T184CB-E185N-H 70.173 120.106 10.113 E185CA-Q186N-H 60.257 118.699 8.176 E185CB-Q186N-H 27.499 118.670 8.179 Q186CA-E187N-H 57.830 119.361 7.392 Q186CB-E187N-H 27.255 119.403 7.396 E187CA-L188N-H 57.301 119.596 8.587 E187CB-L188N-H 29.025 119.546 8.582 L188CA-E189N-H 56.169 117.812 6.948 L188CB-E189N-H 40.440 117.853 6.949 E189CA-L190N-H 58.650 119.900 7.099 E189CB-L190N-H 28.053 119.889 7.103 L190CA-L191N-H 56.399 121.278 8.261 L190CB-L191N-H 40.488 121.264 8.258 L191CA-I192N-H 56.293 114.399 7.693 L191CB-I192N-H 42.119 114.290 7.697 I192CA-S193N-H 63.531 110.363 8.147 I192CB-S193N-H 37.976 110.349 8.151 S193CA-G194N-H 57.708 111.966 8.118 S193CB-G194N-H 65.507 111.983 8.115 G194CA-L195N-H 44.928 126.292 7.585 ; 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 . . C 13 CA|CB . 'not observed' 60 ppm . . . . . . 52544 3 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 3 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 3 3 $software_3 . . 52544 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 52544 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HNCO _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 HNCO' _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 ; Assignment w1 w2 w3 ?-?-? 176.526 129.993 8.705 ?-?-? 174.019 112.886 7.864 ?-?-? 177.696 121.581 8.230 ?-?-? 177.319 113.364 7.389 ?-?-? 176.217 115.596 7.649 ?-?-? 177.207 119.559 8.543 ?-?-? 173.691 122.312 7.420 ?-?-? 177.351 113.513 6.934 ?-?-? 176.635 109.468 8.646 ?-?-? 176.745 114.094 7.659 ?-?-? 176.963 121.899 7.460 ?-?-? 177.182 120.453 8.611 ?-?-? 174.994 136.931 8.294 ?-?-? 177.401 118.430 8.458 ?-?-? 178.146 120.919 7.765 ?-?-? 173.682 125.079 7.413 ?-?-? 176.526 132.595 8.705 ?-?-? 174.776 121.899 6.907 ?-?-? 175.432 113.805 8.998 ?-?-? 176.198 107.734 8.059 ?-?-? 179.370 121.321 9.821 ?-?-? 172.479 118.430 7.589 ?-?-? 173.930 121.609 7.418 ?-?-? 179.151 103.687 7.777 ?-?-? 174.666 124.211 8.376 ?-?-? 174.776 123.922 8.000 ?-?-? 177.182 118.141 7.648 ?-?-? 175.432 118.719 9.586 ?-?-? 180.135 125.946 7.777 ?-?-? 173.383 121.321 6.773 ?-?-? 178.604 116.984 7.095 ?-?-? 175.432 112.359 8.505 ?-?-? 179.340 123.054 9.813 ?-?-? 175.896 110.896 8.534 ?-?-? 176.307 130.860 8.669 ?-?-? 174.886 129.960 8.294 ?-?-? 174.750 117.246 7.936 ?-?-? 172.916 126.524 8.000 ?-?-? 172.479 114.672 7.589 ?-?-? 177.291 112.648 9.034 ?-?-? 175.323 121.610 7.330 ?-?-? 172.807 124.790 8.129 ?-?-? 176.854 112.937 7.295 ?-?-? 175.541 123.055 8.023 ?-?-? 177.182 105.421 7.683 ?-?-? 175.323 112.648 8.270 ?-?-? 173.314 121.610 7.618 ?-?-? 176.088 132.306 8.035 ?-?-? 175.132 108.889 8.369 ?-?-? 173.791 129.704 8.987 ?-?-? 175.464 110.914 8.476 ?-?-? 174.899 112.401 8.259 ?-?-? 177.401 114.383 6.872 ?-?-? 175.020 108.890 8.316 ?-?-? 176.088 128.548 8.035 ?-?-? 175.651 125.368 8.153 ?-?-? 178.713 114.672 7.377 ?-?-? 174.229 119.586 8.669 ?-?-? 178.604 117.274 8.857 ?-?-? 177.838 121.321 8.505 ?-?-? 174.994 101.085 8.247 ?-?-? 174.338 121.610 7.413 ?-?-? 178.932 118.141 7.988 ?-?-? 176.088 127.391 8.035 ?-?-? 176.198 115.250 8.270 ?-?-? 176.526 118.430 7.366 ?-?-? 175.323 116.406 8.270 ?-?-? 173.354 123.344 7.612 ?-?-? 177.510 108.601 7.236 ?-?-? 177.401 116.117 7.166 ?-?-? 176.745 111.781 7.659 ?-?-? 175.651 114.961 8.023 ?-?-? 175.869 113.515 8.047 ?-?-? 178.604 117.852 7.201 ?-?-? 174.229 129.704 8.493 ?-?-? 175.760 109.179 8.940 ?-?-? 176.635 120.164 8.188 ?-?-? 173.736 120.126 6.853 ?-?-? 175.459 119.039 7.147 ?-?-? 180.682 105.132 8.658 ?-?-? 179.151 112.359 7.753 ?-?-? 176.088 110.625 8.035 ?-?-? 172.588 112.070 7.589 ?-?-? 178.057 125.079 7.307 ?-?-? 175.869 123.344 8.740 ?-?-? 174.447 113.805 7.706 ?-?-? 175.072 110.623 8.374 ?-?-? 176.164 114.093 8.003 ?-?-? 176.745 114.672 8.000 ?-?-? 175.323 130.860 8.270 ?-?-? 179.042 125.946 8.822 ?-?-? 176.088 105.421 8.035 ?-?-? 175.063 108.890 8.229 ?-?-? 178.276 114.961 7.941 ?-?-? 174.338 122.477 7.777 ?-?-? 174.447 110.046 7.706 ?-?-? 176.198 111.492 8.000 ?-?-? 176.151 117.108 8.001 ?-?-? 177.583 108.885 8.346 ?-?-? 176.416 116.984 8.658 ?-?-? 176.408 119.008 7.099 ?-?-? 178.932 121.321 8.540 ?-?-? 172.479 100.796 7.589 ?-?-? 179.588 117.852 7.976 ?-?-? 174.010 122.766 7.131 ?-?-? 174.994 109.179 8.552 ?-?-? 176.198 119.875 9.128 ?-?-? 175.979 107.734 8.117 ?-?-? 179.151 118.719 7.753 ?-?-? 177.510 115.828 8.070 ?-?-? 179.042 116.406 8.693 ?-?-? 176.416 112.070 8.376 ?-?-? 174.766 121.764 8.089 ?-?-? 176.088 116.695 9.116 ?-?-? 177.510 112.937 7.225 ?-?-? 174.994 136.931 8.258 ?-?-? 179.370 121.610 8.834 ?-?-? 176.307 126.524 8.681 ?-?-? 175.869 118.141 7.695 ?-?-? 174.869 112.278 6.404 ?-?-? 176.635 123.344 8.023 ?-?-? 173.557 119.950 8.845 ?-?-? 178.385 116.117 7.882 ?-?-? 176.635 123.922 8.188 ?-?-? 177.073 125.657 8.082 ?-?-? 179.042 116.695 8.834 ?-?-? 177.073 122.477 9.668 ?-?-? 174.776 123.633 7.859 ?-?-? 174.994 130.571 8.258 ?-?-? 178.137 105.709 7.284 ?-?-? 175.104 104.554 8.235 ?-?-? 177.838 119.586 8.399 ?-?-? 176.198 121.321 7.648 ?-?-? 176.854 125.079 7.283 ?-?-? 175.760 128.259 9.034 ?-?-? 178.672 120.454 8.852 ?-?-? 178.713 116.984 8.669 ?-?-? 178.932 123.055 8.070 ?-?-? 178.166 115.828 7.319 ?-?-? 175.432 127.102 8.270 ?-?-? 178.057 117.852 7.765 ?-?-? 172.479 103.398 7.589 ?-?-? 173.751 120.744 7.665 ?-?-? 175.979 110.336 8.035 ?-?-? 177.620 125.946 8.235 ?-?-? 174.666 123.344 7.589 ?-?-? 172.510 124.789 7.584 ?-?-? 176.241 112.981 7.645 ?-?-? 175.354 119.007 8.271 ?-?-? 179.260 122.766 7.953 ?-?-? 174.557 121.899 7.589 ?-?-? 176.198 104.265 7.648 ?-?-? 179.807 112.359 7.730 ?-?-? 173.666 121.888 7.145 ?-?-? 176.448 125.079 8.699 ?-?-? 175.172 123.027 8.239 ?-?-? 174.994 133.173 8.258 ?-?-? 178.166 108.890 7.283 ?-?-? 173.656 121.359 7.335 ?-?-? 174.970 111.784 8.307 ?-?-? 179.807 121.321 7.648 ?-?-? 179.151 114.961 7.788 ?-?-? 176.138 121.070 8.102 ?-?-? 179.059 123.059 7.776 ?-?-? 174.101 117.839 7.042 ?-?-? 176.963 115.539 8.223 ?-?-? 177.479 109.757 8.642 ?-?-? 174.010 110.336 7.871 ?-?-? 174.776 124.211 7.929 ?-?-? 174.994 106.288 8.305 ?-?-? 179.370 119.008 8.305 ?-?-? 175.609 117.275 8.018 ?-?-? 176.166 123.632 8.247 ?-?-? 177.964 113.842 7.412 ?-?-? 174.994 107.445 8.270 ?-?-? 175.948 126.235 8.734 ?-?-? 177.510 109.757 8.775 ?-?-? 178.713 111.492 8.059 ?-?-? 173.992 121.648 7.233 ?-?-? 174.009 121.000 7.864 ?-?-? 180.318 126.074 9.561 ?-?-? 174.338 136.064 8.059 ?-?-? 179.917 113.515 7.706 ?-?-? 176.198 129.704 8.000 ?-?-? 177.073 124.211 8.082 ?-?-? 176.198 122.188 8.270 ?-?-? 172.479 104.554 7.589 ?-?-? 177.510 112.937 8.787 ?-?-? 177.182 106.288 8.622 ?-?-? 174.010 116.984 7.142 ?-?-? 176.416 126.235 8.705 ?-?-? 174.447 129.415 7.706 ?-?-? 174.404 124.446 7.705 ?-?-? 176.220 118.718 7.647 ?-?-? 178.057 120.164 7.307 ?-?-? 179.151 116.117 7.788 ?-?-? 176.416 123.922 8.705 ?-?-? 174.886 132.292 8.296 ?-?-? 174.906 123.317 8.292 ?-?-? 179.151 123.055 7.753 ?-?-? 176.582 110.940 8.032 ?-?-? 174.445 112.018 8.390 ?-?-? 174.338 112.937 8.059 ?-?-? 173.682 123.922 7.424 ?-?-? 174.994 117.852 8.552 ?-?-? 175.869 119.586 7.154 ?-?-? 172.479 122.188 7.589 ?-?-? 176.963 121.899 8.716 ?-?-? 175.104 120.742 8.693 ?-?-? 174.010 123.922 7.142 ?-?-? 175.019 115.560 8.240 ?-?-? 178.166 115.539 8.998 ?-?-? 177.182 116.984 8.622 ?-?-? 175.432 122.188 8.270 ?-?-? 176.526 119.586 7.366 ?-?-? 175.028 119.153 8.555 ?-?-? 176.635 115.828 8.188 ?-?-? 174.010 116.117 8.599 ?-?-? 176.416 120.742 8.705 ?-?-? 176.854 108.023 7.283 ?-?-? 174.010 123.633 7.859 ?-?-? 177.073 116.117 7.436 ?-?-? 176.635 137.220 8.035 ?-?-? 179.059 117.960 8.834 ?-?-? 174.338 124.790 8.059 ?-?-? 176.635 100.507 8.035 ?-?-? 174.338 108.023 8.059 ?-?-? 176.088 122.477 8.035 ?-?-? 174.449 116.303 7.708 ?-?-? 175.323 117.852 8.270 ?-?-? 176.198 111.781 7.648 ?-?-? 174.426 125.698 7.704 ?-?-? 175.213 127.391 8.235 ?-?-? 174.010 117.852 7.871 ?-?-? 174.338 117.852 8.059 ?-?-? 174.338 123.633 8.059 ?-?-? 174.119 112.937 6.860 ?-?-? 176.088 125.946 8.599 ?-?-? 176.963 128.548 8.716 ?-?-? 175.651 120.453 8.023 ?-?-? 178.604 113.226 7.683 ?-?-? 175.979 112.937 7.178 ?-?-? 172.479 121.032 7.589 ?-?-? 174.994 124.790 8.552 ?-?-? 177.838 117.852 8.059 ?-?-? 175.104 106.288 8.364 ?-?-? 175.323 111.492 8.270 ?-?-? 174.229 121.032 8.493 ?-?-? 179.588 121.899 9.574 ?-?-? 179.479 126.235 9.574 ?-?-? 176.416 115.828 7.095 ?-?-? 174.338 134.907 8.059 ?-?-? 176.854 106.867 7.295 ?-?-? 174.010 122.188 7.871 ?-?-? 173.791 128.548 8.975 ?-?-? 174.994 110.625 8.305 ?-?-? 175.213 126.235 8.235 ?-?-? 176.088 112.648 8.000 ?-?-? 175.104 107.445 8.376 ?-?-? 175.104 107.156 8.235 ?-?-? 173.354 120.164 7.624 ?-?-? 174.951 125.676 8.309 ?-?-? 174.338 115.539 8.059 ?-?-? 175.869 123.922 7.154 ?-?-? 176.307 105.421 7.648 ?-?-? 172.479 123.633 7.589 ?-?-? 172.479 119.586 7.589 ?-?-? 176.854 126.235 7.295 ?-?-? 174.338 128.548 8.059 ?-?-? 176.307 129.415 8.681 ?-?-? 177.182 101.085 8.622 ?-?-? 176.088 115.828 8.106 ?-?-? 178.932 121.321 7.988 ?-?-? 176.963 125.657 8.716 ?-?-? 177.510 116.984 8.070 ?-?-? 175.104 110.336 8.235 ?-?-? 174.338 111.781 8.059 ?-?-? 180.682 109.468 8.658 ?-?-? 174.418 115.029 7.706 ?-?-? 174.338 114.094 8.059 ?-?-? 176.088 109.179 8.035 ?-?-? 174.338 131.149 8.059 ?-?-? 179.698 120.164 7.648 ?-?-? 176.526 115.828 8.705 ?-?-? 176.963 124.211 8.716 ?-?-? 176.198 126.813 8.235 ?-?-? 176.416 119.586 8.705 ?-?-? 174.367 126.117 8.055 ?-?-? 178.166 112.648 8.998 ?-?-? 174.010 121.321 7.142 ?-?-? 174.404 120.095 7.705 ?-?-? 176.526 116.984 8.705 ?-?-? 176.526 114.383 8.705 ?-?-? 177.770 112.144 8.051 ?-?-? 172.479 102.241 7.589 ?-?-? 174.933 118.737 8.264 ?-?-? 176.198 117.852 8.282 ?-?-? 177.948 120.742 7.894 ?-?-? 174.868 122.133 8.301 ?-?-? 177.073 119.008 7.436 ?-?-? 174.994 107.445 8.317 ?-?-? 176.745 108.023 7.683 ?-?-? 179.807 115.539 7.648 ?-?-? 174.994 120.453 8.552 ?-?-? 176.635 113.515 8.035 ?-?-? 173.026 128.548 8.446 ?-?-? 176.526 121.032 8.035 ?-?-? 176.635 115.828 8.012 ?-?-? 175.213 133.751 8.235 ?-?-? 175.379 123.376 8.268 ?-?-? 176.088 129.126 8.599 ?-?-? 174.994 132.306 8.552 ?-?-? 174.338 127.391 8.059 ?-?-? 177.182 104.843 8.622 ?-?-? 177.182 108.601 8.622 ?-?-? 178.823 121.032 7.389 ?-?-? 174.405 123.186 7.704 ?-?-? 175.651 115.828 8.000 ?-?-? 177.182 103.687 8.622 ?-?-? 174.143 121.021 8.923 ?-?-? 180.354 117.563 8.599 ?-?-? 174.875 117.796 8.299 ?-?-? 175.869 122.766 7.154 ?-?-? 180.135 122.188 7.788 ?-?-? 173.901 123.055 7.413 ?-?-? 179.151 117.274 7.753 ?-?-? 174.338 116.695 8.059 ?-?-? 180.354 117.563 8.576 ?-?-? 176.963 123.633 8.200 ?-?-? 178.057 122.477 8.987 ?-?-? 179.588 123.055 9.574 ?-?-? 175.869 118.430 7.154 ?-?-? 177.401 122.188 8.141 ?-?-? 177.401 120.164 6.872 ?-?-? 177.781 115.268 8.047 ?-?-? 176.854 103.687 7.683 ?-?-? 174.776 113.805 6.872 ?-?-? 174.338 129.993 8.059 ?-?-? 175.471 125.293 7.667 ?-?-? 175.979 118.430 7.178 ?-?-? 176.526 107.734 8.035 ?-?-? 179.370 119.008 8.247 ?-?-? 178.057 118.719 7.307 ?-?-? 177.948 116.984 7.413 ?-?-? 175.651 125.079 9.034 ?-?-? 176.854 123.633 7.283 ?-?-? 175.296 117.297 7.886 ?-?-? 174.898 128.780 8.305 ?-?-? 176.088 123.344 8.000 ?-?-? 178.713 116.984 8.070 ?-?-? 173.572 122.477 8.752 ?-?-? 179.847 118.656 8.945 ?-?-? 177.696 118.067 8.585 ?-?-? 174.994 105.132 8.305 ?-?-? 179.151 126.813 7.753 ?-?-? 178.057 116.984 7.436 ?-?-? 175.104 121.610 8.235 ?-?-? 172.479 113.515 7.589 ?-?-? 171.932 123.633 7.389 ?-?-? 175.979 117.274 7.178 ?-?-? 178.166 123.922 8.176 ?-?-? 174.338 137.220 8.059 ?-?-? 174.338 100.507 8.059 ?-?-? 176.088 108.023 8.035 ?-?-? 176.854 119.297 7.295 ?-?-? 174.666 124.501 7.589 ?-?-? 174.447 128.259 7.706 ?-?-? 174.010 132.306 7.859 ?-?-? 174.776 113.805 6.907 ?-?-? 174.447 112.648 7.706 ?-?-? 174.776 116.117 8.529 ?-?-? 179.698 122.766 8.258 ?-?-? 174.774 126.311 8.064 ?-?-? 176.745 117.852 7.319 ?-?-? 177.401 116.695 9.022 ?-?-? 175.323 122.188 7.882 ?-?-? 176.526 106.578 8.035 ?-?-? 176.416 120.164 7.095 ?-?-? 178.265 112.452 9.014 ?-?-? 174.010 116.695 7.871 ?-?-? 178.932 119.875 8.540 ?-?-? 174.229 117.852 8.493 ?-?-? 174.994 128.548 8.552 ?-?-? 174.847 111.737 8.528 ?-?-? 174.918 104.010 8.291 ?-?-? 176.854 118.141 7.283 ?-?-? 174.338 132.306 8.059 ?-?-? 174.909 115.530 8.303 ?-?-? 177.838 127.970 8.388 ?-?-? 179.588 114.961 7.812 ?-?-? 173.135 127.102 7.718 ?-?-? 176.635 116.984 8.200 ?-?-? 177.838 116.695 8.834 ?-?-? 174.901 101.424 8.300 ?-?-? 174.338 101.663 8.059 ?-?-? 180.573 122.766 7.601 ?-?-? 173.026 121.610 8.317 ?-?-? 175.213 119.008 7.330 ?-?-? 177.182 125.079 8.552 ?-?-? 176.088 108.890 8.000 ?-?-? 175.104 119.586 8.705 ?-?-? 174.447 106.288 7.706 ?-?-? 174.700 108.794 8.379 ?-?-? 176.088 107.734 8.012 ?-?-? 174.010 120.164 7.131 ?-?-? 178.713 118.430 7.107 ?-?-? 174.834 112.976 8.525 ?-?-? 179.151 112.359 7.777 ?-?-? 175.651 113.515 8.023 ?-?-? 176.745 106.867 7.683 ?-?-? 180.573 119.586 7.601 ?-?-? 176.088 123.633 8.035 ?-?-? 178.932 115.539 7.671 ?-?-? 175.979 123.055 8.740 ?-?-? 177.838 118.430 8.388 ?-?-? 178.932 124.501 8.082 ?-?-? 176.198 122.477 7.648 ?-?-? 179.370 117.852 8.247 ?-?-? 174.338 110.336 8.059 ?-?-? 178.495 123.055 8.082 ?-?-? 174.948 125.546 8.264 ?-?-? 177.182 107.445 8.622 ?-?-? 175.352 101.424 8.267 ?-?-? 175.869 116.984 7.154 ?-?-? 180.135 123.633 7.788 ?-?-? 176.307 106.578 7.636 ?-?-? 176.198 103.109 7.648 ?-?-? 177.073 119.586 9.656 ?-?-? 176.526 122.766 7.366 ?-?-? 177.182 123.922 8.822 ?-?-? 177.291 116.695 7.060 ?-?-? 174.702 117.956 8.381 ?-?-? 180.573 122.477 7.800 ?-?-? 175.104 123.922 8.693 ?-?-? 176.526 114.672 8.035 ?-?-? 174.338 102.819 8.059 ?-?-? 177.182 116.695 7.072 ?-?-? 173.901 122.188 8.141 ?-?-? 178.166 115.828 8.176 ?-?-? 176.963 120.742 8.716 ?-?-? 176.672 121.667 8.017 ?-?-? 176.198 119.875 7.648 ?-?-? 174.010 115.828 7.131 ?-?-? 178.604 116.406 7.683 ?-?-? 176.526 115.828 8.035 ?-?-? 175.979 114.094 7.178 ?-?-? 175.432 121.899 9.574 ?-?-? 177.202 125.614 8.618 ?-?-? 173.135 117.274 8.329 ?-?-? 177.401 114.672 7.001 ?-?-? 175.979 113.515 8.117 ?-?-? 178.385 117.274 7.835 ?-?-? 174.447 130.860 7.706 ?-?-? 177.291 117.852 9.034 ?-?-? 178.932 116.695 8.540 ?-?-? 177.291 111.492 7.695 ?-?-? 176.198 123.633 7.648 ?-?-? 175.979 114.672 8.117 ?-?-? 176.088 129.993 8.035 ?-?-? 176.416 118.141 8.705 ?-?-? 173.682 120.742 7.424 ?-?-? 176.963 129.993 8.716 ?-?-? 175.651 108.601 8.023 ?-?-? 176.088 106.578 8.035 ?-?-? 173.901 119.586 7.330 ?-?-? 176.526 112.070 8.035 ?-?-? 175.979 121.899 8.740 ?-?-? 176.635 114.672 8.188 ?-?-? 177.182 113.805 7.072 ?-?-? 175.323 115.250 8.270 ?-?-? 177.510 114.672 8.070 ?-?-? 177.182 133.173 8.622 ?-?-? 176.088 108.601 8.611 ?-?-? 179.698 115.539 7.683 ?-?-? 177.182 115.539 8.270 ?-?-? 174.994 120.742 8.705 ?-?-? 176.198 108.023 7.648 ?-?-? 174.338 105.421 8.059 ?-?-? 174.994 101.085 8.270 ?-?-? 178.276 111.203 9.010 ?-?-? 174.960 117.348 8.262 ?-?-? 174.010 124.790 7.859 ?-?-? 174.010 123.633 8.129 ?-?-? 175.213 111.781 8.364 ?-?-? 177.182 115.539 8.622 ?-?-? 175.104 104.843 8.364 ?-?-? 175.104 112.937 8.235 ?-?-? 176.526 122.766 8.235 ?-?-? 175.104 114.094 8.235 ?-?-? 175.432 123.055 9.574 ?-?-? 175.979 107.734 8.141 ?-?-? 180.682 106.288 8.669 ?-?-? 175.323 125.946 8.270 ?-?-? 179.370 117.563 8.317 ?-?-? 178.057 115.828 7.307 ?-?-? 176.416 126.524 8.693 ?-?-? 177.182 134.329 8.622 ?-?-? 176.963 125.079 8.200 ?-?-? 174.911 125.782 8.298 ?-?-? 172.916 128.837 8.435 ?-?-? 175.651 112.648 7.788 G3C-S4N-H 174.696 116.406 8.382 S4C-D5N-H 175.024 121.940 8.555 D5C-F6N-H 177.860 121.031 8.397 F6C-D7N-H 176.592 118.723 8.192 D7C-V8N-H 179.141 120.146 7.757 V8C-K9N-H 179.263 121.163 7.961 K9C-R10N-H 178.632 119.009 8.851 R10C-K11N-H 178.144 119.296 7.763 K11C-Y12N-H 179.095 121.516 7.788 Y12C-F13N-H 176.462 120.378 8.982 F13C-R14N-H 176.422 116.080 8.376 R14C-Q15N-H 178.930 119.667 7.985 Q15C-E16N-H 179.365 120.428 8.316 E16C-L17N-H 179.399 120.762 8.088 L17C-E18N-H 179.588 117.852 7.812 E18C-R19N-H 180.128 120.716 7.784 R19C-L20N-H 179.750 118.468 7.651 L20C-D21N-H 178.103 117.297 7.311 D21C-E22N-H 176.864 122.188 7.290 E22C-G23N-H 177.542 111.492 8.781 G23C-L24N-H 174.410 121.610 7.705 L24C-R25N-H 176.976 127.069 8.720 R25C-K26N-H 175.189 124.500 8.241 K26C-E27N-H 176.121 120.820 8.034 E27C-D28N-H 174.938 120.258 8.264 D28C-M29N-H 175.711 126.637 9.036 M29C-A30N-H 172.987 130.283 8.441 A30C-V31N-H 177.681 123.098 8.232 V31C-H32N-H 173.765 127.117 8.980 H32C-V33N-H 174.438 113.601 8.383 V33C-R34N-H 174.444 122.421 8.996 R34C-R35N-H 178.502 124.372 9.312 R35C-D36N-H 176.420 112.936 8.639 D36C-H37N-H 176.051 119.118 7.991 H37C-V38N-H 174.864 120.742 8.320 V38C-F39N-H 179.542 124.690 9.577 F39C-E40N-H 176.152 118.432 9.124 E40C-D41N-H 179.833 120.248 8.944 D41C-S42N-H 178.623 117.030 8.295 S42C-Y43N-H 174.774 123.621 8.064 Y43C-R44N-H 178.187 122.476 8.147 R44C-E45N-H 178.928 115.403 8.105 E45C-L46N-H 178.681 112.936 8.067 L46C-H47N-H 180.855 119.828 8.624 H47C-R48N-H 175.269 115.777 7.901 R48C-K49N-H 177.348 118.569 6.873 K49C-S50N-H 177.051 120.991 9.650 P51C-E52N-H 177.778 113.806 8.049 E52C-E53N-H 180.584 120.822 7.803 E53C-M54N-H 178.777 113.163 7.387 M54C-K55N-H 176.401 117.521 7.097 K55C-N56N-H 175.962 115.670 7.181 N56C-R57N-H 174.744 118.867 7.931 R57C-L58N-H 175.960 124.732 8.738 L58C-Y59N-H 176.169 125.370 8.241 Y59C-I60N-H 172.962 124.839 7.995 I60C-V61N-H 174.918 127.225 8.306 V61C-F62N-H 176.105 127.491 8.602 F62C-E63N-H 177.172 125.595 8.818 E63C-G64N-H 178.256 114.057 9.009 G64C-E65N-H 174.008 119.419 7.866 E65C-E66N-H 176.466 122.311 8.703 E66C-G67N-H 177.218 110.252 8.618 G67C-Q68N-H 174.368 119.525 8.056 Q68C-D69N-H 175.376 120.566 8.269 D69C-A70N-H 176.295 127.969 8.676 A70C-G71N-H 180.707 107.707 8.666 G71C-G72N-H 177.181 111.491 8.263 G72C-L73N-H 177.013 122.720 8.083 L73C-L74N-H 178.721 120.454 7.899 L74C-R75N-H 178.786 117.555 7.829 R75C-E76N-H 179.386 120.552 8.243 E76C-W77N-H 178.074 120.739 8.993 W77C-Y78N-H 177.213 117.273 8.666 Y78C-M79N-H 179.604 119.354 7.980 M79C-I80N-H 178.627 119.783 8.651 I80C-I81N-H 179.109 120.888 8.826 I81C-S82N-H 176.356 114.350 7.628 S82C-R83N-H 173.994 118.727 7.135 R83C-E84N-H 180.345 119.054 8.586 E84C-M85N-H 178.667 114.717 7.691 M85C-F86N-H 174.866 113.773 6.406 F86C-N87N-H 175.267 123.848 7.858 P88C-M89N-H 178.906 118.368 8.540 M89C-Y90N-H 177.368 116.406 6.995 Y90C-A91N-H 175.781 113.804 7.457 A91C-L92N-H 175.676 115.804 7.734 L92C-F93N-H 177.796 112.945 7.688 F93C-R94N-H 175.442 120.162 9.582 R94C-T95N-H 174.818 114.558 8.524 T95C-S96N-H 174.860 119.296 8.302 P97C-G98N-H 176.578 109.378 8.033 G98C-D99N-H 172.996 120.166 8.323 D99C-R100N-H 176.217 117.161 7.647 R100C-V101N-H 175.432 124.501 8.341 V101C-T102N-H 175.234 117.518 7.334 T102C-Y103N-H 173.133 118.661 8.334 Y103C-T104N-H 175.457 112.258 8.996 T104C-I105N-H 173.981 125.054 8.131 I105C-N106N-H 175.333 125.673 8.616 P107C-S108N-H 177.470 111.505 7.229 S108C-S109N-H 174.635 117.775 7.700 P113C-N114N-H 178.320 114.658 7.830 N114C-H115N-H 177.225 119.559 8.509 H115C-L116N-H 175.915 119.742 7.695 L116C-S117N-H 179.766 115.251 7.735 S117C-Y118N-H 178.918 121.566 8.071 Y118C-F119N-H 178.684 119.352 9.072 F119C-K120N-H 178.502 119.844 7.838 K120C-F121N-H 178.366 119.026 7.875 F121C-V122N-H 176.245 118.897 8.971 G123C-R124N-H 175.105 120.222 7.839 R124C-I125N-H 177.174 119.566 8.166 I125C-V126N-H 177.374 119.924 8.463 V126C-A127N-H 177.279 118.953 7.869 A127C-K128N-H 179.324 120.651 8.942 K128C-A129N-H 177.225 123.475 8.553 A129C-V130N-H 179.926 117.657 7.705 V130C-Y131N-H 181.392 125.814 9.604 Y131C-D132N-H 177.305 119.281 9.027 D132C-N133N-H 176.151 119.292 8.276 N133C-R134N-H 174.246 119.378 8.497 R134C-L135N-H 174.319 120.962 7.772 L135C-L136N-H 177.175 120.186 8.431 L136C-E137N-H 176.942 122.165 8.200 E137C-C138N-H 174.750 117.863 6.906 C138C-Y139N-H 171.911 122.073 7.396 Y139C-F140N-H 174.627 120.484 7.590 F140C-T141N-H 175.511 110.640 7.805 T141C-R142N-H 175.049 122.295 8.700 R142C-S143N-H 178.963 111.780 8.323 S143C-F144N-H 175.414 124.524 7.737 F144C-Y145N-H 177.974 115.449 7.411 Y145C-K146N-H 178.279 116.600 7.947 K146C-H147N-H 178.846 117.263 7.660 H147C-I148N-H 179.463 119.520 7.424 I148C-L149N-H 178.166 116.406 7.377 L149C-G150N-H 176.776 105.131 7.677 G150C-K151N-H 175.599 118.869 8.015 K151C-S152N-H 176.146 115.543 8.001 G158C-A159N-H 175.741 122.450 8.158 A159C-I160N-H 178.169 107.277 7.280 I160C-R161N-H 175.865 121.094 7.150 R161C-K162N-H 179.023 119.586 8.831 K162C-Q163N-H 179.341 122.761 9.813 Q163C-L164N-H 177.375 118.138 8.145 L164C-A165N-H 177.969 119.007 7.890 A165C-A166N-H 180.576 121.265 7.598 A166C-F167N-H 178.792 118.625 8.062 F167C-L168N-H 177.866 118.308 8.834 L168C-E169N-H 177.537 118.649 8.070 E169C-G170N-H 180.205 103.373 7.759 G170C-F171N-H 174.852 122.294 8.009 F171C-Y172N-H 178.592 116.952 9.045 Y172C-E173N-H 178.633 116.388 7.195 E173C-I174N-H 177.192 115.294 7.070 I174C-I175N-H 174.366 118.738 7.914 P176C-K177N-H 177.813 126.389 8.378 K177C-R178N-H 179.053 114.991 8.703 R178C-L179N-H 177.081 117.562 7.441 L179C-I180N-H 177.127 115.878 7.679 I180C-S181N-H 175.698 111.005 7.786 S181C-I182N-H 174.114 114.617 6.865 I182C-F183N-H 176.556 121.247 7.365 F183C-T184N-H 175.375 109.414 8.927 T184C-E185N-H 175.889 120.168 10.113 E185C-Q186N-H 178.160 118.732 8.180 Q186C-E187N-H 178.848 119.398 7.395 E187C-L188N-H 177.717 119.581 8.587 L188C-E189N-H 177.398 117.840 6.951 E189C-L190N-H 178.643 119.874 7.101 L190C-L191N-H 179.727 121.321 8.264 L191C-I192N-H 177.204 114.352 7.696 I192C-S193N-H 175.995 110.347 8.149 S193C-G194N-H 175.957 112.077 8.117 G194C-L195N-H 172.517 126.309 7.587 ; 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 . . C 13 CO . 'not observed' 14 ppm . . . . . . 52544 4 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 4 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 4 3 $software_3 . . 52544 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 52544 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name HN(CA)CO _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 HNCACO' _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 ; Assignment w1 w2 w3 ?-?-? 175.669 118.940 8.548 ?-?-? 181.179 125.378 7.670 ?-?-? 174.897 113.278 7.850 ?-?-? 177.243 114.339 7.700 ?-?-? 177.561 118.628 8.078 ?-?-? 175.451 117.984 7.043 ?-?-? 175.415 116.007 7.652 ?-?-? 174.550 121.822 8.089 ?-?-? 175.354 123.490 8.055 ?-?-? 178.825 117.615 7.831 ?-?-? 178.144 118.571 8.172 ?-?-? 176.610 118.554 8.194 ?-?-? 173.361 121.319 9.650 ?-?-? 175.333 125.684 8.602 ?-?-? 176.385 114.614 8.516 ?-?-? 171.263 117.852 6.900 ?-?-? 175.413 118.322 7.645 ?-?-? 177.389 116.117 7.006 ?-?-? 182.092 125.079 7.586 ?-?-? 179.467 120.742 8.238 ?-?-? 175.042 110.936 8.469 ?-?-? 175.151 108.837 8.226 ?-?-? 175.418 121.637 8.059 ?-?-? 179.177 118.527 8.167 ?-?-? 175.383 120.732 8.051 ?-?-? 175.092 108.890 8.320 ?-?-? 176.107 120.929 8.020 ?-?-? 176.186 120.164 7.991 ?-?-? 175.452 121.027 8.105 ?-?-? 175.463 125.304 7.669 ?-?-? 175.132 108.960 8.359 P2C-G3N-H 177.533 109.746 8.639 G3C-N-H 174.692 109.749 8.637 G3C-S4N-H 174.676 116.397 8.378 S4C-N-H 175.066 116.608 8.379 D5C-N-H 177.826 121.899 8.554 D5C-F6N-H 177.825 121.232 8.396 F6C-N-H 176.623 121.032 8.396 D7C-N-H 179.108 118.683 8.190 V8C-N-H 179.248 120.164 7.751 K9C-N-H 178.698 121.215 7.962 K9C-R10N-H 178.716 118.968 8.851 R10C-N-H 178.155 119.008 8.854 R10C-K11N-H 178.112 119.279 7.759 K11C-N-H 179.099 119.341 7.762 Y12C-N-H 176.480 121.509 7.789 F13C-N-H 176.469 120.408 8.980 F13C-R14N-H 176.390 116.137 8.360 R14C-N-H 178.943 116.063 8.373 Q15C-N-H 179.342 119.671 7.985 E16C-N-H 179.374 120.450 8.315 L17C-N-H 179.565 120.768 8.083 E18C-N-H 180.145 117.787 7.805 E18C-R19N-H 180.131 120.731 7.777 R19C-N-H 179.787 120.708 7.784 L20C-N-H 178.095 118.467 7.651 L20C-D21N-H 178.068 117.305 7.320 D21C-N-H 176.852 117.297 7.311 D21C-E22N-H 176.865 122.209 7.290 E22C-N-H 177.564 122.158 7.290 E22C-G23N-H 177.608 111.492 8.777 G23C-N-H 174.374 111.443 8.786 G23C-L24N-H 174.394 121.577 7.701 L24C-N-H 176.951 121.610 7.704 L24C-R25N-H 176.976 127.110 8.714 R25C-N-H 175.205 127.179 8.716 R25C-K26N-H 175.195 124.576 8.235 K26C-N-H 176.160 124.626 8.235 K26C-E27N-H 176.152 120.831 8.037 E27C-N-H 174.970 120.824 8.032 E27C-D28N-H 174.970 120.184 8.261 D28C-N-H 175.701 120.251 8.264 D28C-M29N-H 175.648 126.707 9.039 M29C-N-H 172.960 126.654 9.035 M29C-A30N-H 172.963 130.226 8.441 A30C-N-H 177.678 130.267 8.434 A30C-V31N-H 177.676 123.065 8.229 V31C-N-H 173.785 123.124 8.227 V31C-H32N-H 173.806 127.037 8.966 H32C-N-H 174.414 127.030 8.983 V33C-N-H 174.435 113.599 8.378 R34C-N-H 178.495 122.401 9.000 R34C-R35N-H 178.510 124.185 9.309 R35C-N-H 176.397 124.389 9.311 D36C-N-H 176.074 112.992 8.636 H37C-N-H 174.884 119.116 7.990 F39C-N-H 176.176 124.743 9.574 F39C-E40N-H 176.189 118.360 9.118 E40C-N-H 179.876 118.431 9.121 D41C-N-H 178.681 120.252 8.949 Y43C-N-H 178.138 123.540 8.068 R44C-N-H 178.932 122.511 8.141 E45C-N-H 178.748 115.388 8.103 L46C-N-H 180.781 113.088 8.055 H47C-N-H 175.312 119.862 8.622 R48C-N-H 177.389 115.828 7.897 K49C-N-H 177.061 118.608 6.871 K49C-S50N-H 177.061 121.044 9.646 P51C-E52N-H 177.777 113.768 8.050 E52C-N-H 180.571 113.777 8.050 E53C-N-H 178.817 120.821 7.804 M54C-N-H 176.404 113.226 7.387 K55C-N-H 175.980 117.505 7.093 N56C-N-H 174.756 115.700 7.179 R57C-N-H 175.991 118.865 7.926 L58C-N-H 176.205 124.759 8.740 Y59C-N-H 172.920 125.305 8.245 I60C-N-H 174.936 124.880 7.993 I60C-V61N-H 175.019 127.347 8.299 V61C-N-H 176.161 127.189 8.305 V61C-F62N-H 176.124 127.387 8.595 F62C-N-H 177.168 127.567 8.605 F62C-E63N-H 177.173 125.617 8.815 E63C-N-H 178.263 125.598 8.820 E63C-G64N-H 178.267 113.983 9.007 G64C-N-H 174.056 114.040 9.013 E65C-N-H 176.482 119.470 7.864 E65C-E66N-H 176.499 122.310 8.700 E66C-N-H 177.246 122.304 8.701 E66C-G67N-H 177.243 110.233 8.618 G67C-N-H 174.347 110.254 8.616 G67C-Q68N-H 174.377 119.544 8.054 Q68C-N-H 175.380 119.543 8.055 Q68C-D69N-H 175.394 120.555 8.266 D69C-N-H 176.312 120.575 8.267 D69C-A70N-H 176.295 127.970 8.672 A70C-N-H 180.670 127.970 8.672 A70C-G71N-H 180.684 107.796 8.654 G71C-N-H 177.201 107.795 8.663 G72C-N-H 177.073 111.700 8.261 L73C-N-H 178.730 122.752 8.078 L74C-N-H 178.794 120.462 7.898 R75C-N-H 179.361 117.491 7.833 E76C-N-H 178.052 120.604 8.240 W77C-N-H 177.260 120.840 8.982 Y78C-N-H 179.610 117.219 8.667 M79C-N-H 178.675 119.386 7.978 M79C-I80N-H 178.720 119.869 8.651 I80C-N-H 179.118 119.790 8.657 I81C-N-H 176.408 120.735 8.826 R83C-N-H 180.342 118.639 7.137 E84C-N-H 178.687 119.081 8.587 M85C-N-H 174.892 114.748 7.690 F86C-N-H 175.261 113.811 6.398 N87C-N-H 176.475 123.812 7.855 P88C-M89N-H 178.920 118.430 8.537 M89C-N-H 177.386 118.400 8.539 M89C-Y90N-H 177.406 116.324 6.992 Y90C-N-H 175.779 116.340 6.992 A91C-N-H 175.639 113.805 7.457 A91C-L92N-H 175.660 115.799 7.736 L92C-N-H 177.786 115.865 7.724 F93C-N-H 175.418 112.835 7.685 R94C-N-H 174.840 120.403 9.579 T95C-N-H 174.879 114.581 8.521 T95C-S96N-H 174.873 119.297 8.302 S96C-N-H 173.005 119.339 8.298 P97C-G98N-H 176.606 109.400 8.033 G98C-N-H 172.995 109.354 8.032 D99C-N-H 176.275 120.078 8.316 D99C-R100N-H 176.277 117.232 7.645 R100C-N-H 175.416 117.166 7.646 R100C-V101N-H 175.431 124.611 8.336 V101C-N-H 175.234 124.611 8.336 V101C-T102N-H 175.290 117.466 7.323 T102C-N-H 173.133 117.516 7.329 Y103C-N-H 175.421 118.727 8.326 T104C-N-H 174.000 112.108 8.994 I105C-N-H 175.311 125.079 8.132 P107C-S108N-H 177.474 111.481 7.227 N114C-N-H 177.213 114.634 7.827 H115C-N-H 175.942 119.531 8.506 L116C-N-H 179.802 119.774 7.685 Y118C-N-H 178.688 121.600 8.069 K120C-N-H 178.373 119.872 7.837 F121C-N-H 176.296 118.951 7.880 R124C-N-H 177.182 120.232 7.845 I125C-N-H 177.436 119.561 8.165 V126C-N-H 177.311 119.946 8.455 A127C-N-H 179.317 119.058 7.870 K128C-N-H 177.276 120.680 8.945 K128C-A129N-H 177.270 123.380 8.550 A129C-N-H 179.955 123.417 8.550 V130C-N-H 181.408 117.680 7.706 Y131C-N-H 177.320 125.731 9.599 D132C-N-H 176.174 119.332 9.025 N133C-N-H 174.234 119.392 8.273 R134C-N-H 174.291 119.395 8.497 R134C-L135N-H 174.315 120.861 7.770 L135C-N-H 177.188 120.939 7.768 L136C-N-H 176.910 120.160 8.416 E137C-N-H 174.764 122.188 8.197 E137C-C138N-H 174.764 117.852 6.900 C138C-N-H 171.878 117.924 6.902 C138C-Y139N-H 171.898 122.125 7.390 Y139C-N-H 174.631 122.089 7.385 Y139C-F140N-H 174.560 120.528 7.590 F140C-N-H 175.494 120.542 7.588 T141C-N-H 175.121 110.714 7.807 R142C-N-H 178.995 122.382 8.697 F144C-N-H 177.965 124.476 7.743 Y145C-N-H 178.280 115.420 7.410 K146C-N-H 178.862 116.633 7.945 H147C-N-H 179.470 117.215 7.652 I148C-N-H 178.184 119.571 7.425 L149C-N-H 176.756 116.295 7.378 G150C-N-H 175.624 105.284 7.681 K151C-N-H 176.170 118.870 8.014 K151C-S152N-H 176.186 115.539 7.997 S152C-N-H 175.028 115.559 7.998 G158C-N-H 175.746 110.969 8.539 A159C-N-H 178.155 122.477 8.156 A159C-I160N-H 178.146 107.183 7.276 I160C-N-H 175.853 107.277 7.280 I160C-R161N-H 175.857 121.032 7.146 R161C-N-H 179.028 121.114 7.148 K162C-N-H 179.358 119.586 8.830 Q163C-N-H 177.409 122.850 9.816 L164C-N-H 177.998 118.186 8.137 A165C-N-H 180.563 119.192 7.888 A165C-A166N-H 180.556 121.280 7.598 A166C-N-H 178.824 121.255 7.599 F167C-N-H 177.858 118.548 8.063 L168C-N-H 177.575 118.308 8.829 E169C-N-H 180.210 118.680 8.070 F171C-N-H 178.670 122.292 8.008 Y172C-N-H 178.636 117.034 9.041 E173C-N-H 177.209 116.368 7.193 I174C-N-H 174.339 115.267 7.073 I175C-N-H 171.482 118.719 7.915 P176C-K177N-H 177.797 126.313 8.376 K177C-N-H 179.035 126.426 8.377 R178C-N-H 177.111 115.038 8.698 L179C-N-H 177.117 117.579 7.439 I180C-N-H 175.666 115.824 7.683 I182C-N-H 176.546 114.656 6.864 F183C-N-H 175.359 121.260 7.363 T184C-N-H 175.867 109.470 8.929 T184C-E185N-H 175.921 120.117 10.106 E185C-N-H 178.168 119.876 10.116 Q186C-N-H 178.864 118.671 8.178 E187C-N-H 177.730 119.385 7.394 E187C-L188N-H 177.728 119.537 8.588 L188C-N-H 177.412 119.555 8.586 E189C-N-H 178.673 117.855 6.944 L190C-N-H 179.755 119.858 7.103 L191C-N-H 177.219 121.213 8.264 I192C-N-H 175.994 114.394 7.708 S193C-N-H 175.988 110.395 8.145 G194C-N-H 172.544 112.005 8.111 G194C-L195N-H 172.546 126.309 7.586 L195C-N-H 182.108 126.279 7.582 ; 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 . . C 13 CO . 'not observed' 14 ppm . . . . . . 52544 5 2 . . N 15 N . 'not observed' 37 ppm . . . . . . 52544 5 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52544 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 52544 5 3 $software_3 . . 52544 5 stop_ save_