######################### # 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 52542 _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 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 ; Assignment w1 w2 ?-? 111.801 8.655 ?-? 122.892 8.194 ?-? 121.429 7.938 ?-? 118.785 8.519 ?-? 118.008 6.590 ?-? 125.556 7.697 ?-? 113.062 7.874 ?-? 116.048 7.725 ?-? 113.085 7.683 ?-? 114.109 7.314 ?-? 118.357 6.799 ?-? 118.743 7.820 ?-? 118.687 7.754 ?-? 113.574 7.113 ?-? 123.930 7.373 ?-? 109.187 8.275 ?-? 113.622 8.818 ?-? 125.580 7.806 ?-? 117.992 7.332 ?-? 113.126 7.065 ?-? 112.559 8.749 ?-? 112.527 8.858 ?-? 122.407 9.871 ?-? 113.944 6.905 ?-? 119.474 7.696 G3N-H 109.548 8.623 S4N-H 116.435 8.364 D5N-H 121.741 8.536 F6N-H 121.000 8.365 D7N-H 118.514 8.172 V8N-H 120.062 7.751 K9N-H 120.994 7.938 R10N-H 118.715 8.833 K11N-H 119.210 7.750 Y12N-H 121.391 7.760 F13N-H 120.245 8.963 R14N-H 115.756 8.353 Q15N-H 119.674 7.963 E16N-H 120.245 8.301 E18N-H 117.631 7.787 R19N-H 120.572 7.764 L20N-H 118.289 7.632 D21N-H 117.180 7.296 E22N-H 121.999 7.270 G23N-H 111.316 8.756 L24N-H 121.540 7.694 R25N-H 126.926 8.708 K26N-H 124.339 8.222 E27N-H 120.818 8.032 D28N-H 119.923 8.252 M29N-H 126.557 9.023 A30N-H 129.884 8.399 H32N-H 127.003 8.929 V33N-H 113.390 8.337 R35N-H 124.162 9.281 D36N-H 112.741 8.626 H37N-H 119.028 7.941 V38N-H 120.411 8.146 F39N-H 124.381 9.537 E40N-H 118.140 9.126 D41N-H 119.985 8.934 R44N-H 122.173 8.113 E45N-H 115.204 8.084 L46N-H 112.858 8.040 H47N-H 119.860 8.622 R48N-H 115.597 7.863 K49N-H 118.391 6.863 S50N-H 120.914 9.634 E52N-H 113.530 8.014 E53N-H 120.640 7.791 M54N-H 113.061 7.370 K55N-H 117.388 7.080 N56N-H 115.479 7.175 R57N-H 118.699 7.918 L58N-H 124.484 8.721 Y59N-H 125.032 8.221 I60N-H 124.535 7.963 V61N-H 127.175 8.281 F62N-H 127.246 8.596 E63N-H 125.405 8.791 G64N-H 113.903 8.982 E65N-H 119.344 7.847 E66N-H 122.163 8.680 G67N-H 110.085 8.599 Q68N-H 119.469 8.055 D69N-H 120.383 8.247 A70N-H 127.746 8.668 G71N-H 107.750 8.641 G72N-H 111.534 8.249 L73N-H 122.588 8.063 L74N-H 120.255 7.871 R75N-H 117.319 7.799 E76N-H 120.472 8.237 W77N-H 120.633 8.961 W77NE1-HE1 126.075 9.553 Y78N-H 116.990 8.661 M79N-H 119.260 7.953 I80N-H 119.607 8.605 I81N-H 120.557 8.799 S82N-H 114.154 7.617 R83N-H 118.380 7.113 E84N-H 118.823 8.555 M85N-H 114.643 7.691 F86N-H 113.792 6.388 N87N-H 123.708 7.853 M89N-H 118.113 8.518 Y90N-H 116.204 6.997 A91N-H 113.628 7.395 L92N-H 115.560 7.710 F93N-H 112.798 7.682 R94N-H 120.161 9.588 T95N-H 114.099 8.479 S96N-H 119.375 8.272 G98N-H 108.629 7.976 D99N-H 119.690 8.279 R100N-H 117.370 7.634 V101N-H 124.691 8.317 T102N-H 117.585 7.333 Y103N-H 118.304 8.312 T104N-H 111.644 8.855 I105N-H 124.407 8.147 N106N-H 125.365 8.645 S108N-H 112.154 7.291 S109N-H 117.588 7.751 N114N-H 114.394 7.728 H115N-H 119.256 8.497 L116N-H 119.360 7.591 S117N-H 114.935 7.695 Y118N-H 121.268 8.070 F119N-H 119.007 9.136 Y131N-H 125.820 9.607 D132N-H 119.160 9.015 N133N-H 119.326 8.240 R134N-H 119.414 8.480 L135N-H 120.903 7.758 L136N-H 119.885 8.420 E137N-H 121.952 8.190 C138N-H 117.745 6.824 Y139N-H 121.839 7.575 F140N-H 120.474 7.608 T141N-H 109.843 7.569 R142N-H 120.865 8.550 L149N-H 116.564 7.395 G150N-H 106.712 7.795 K151N-H 120.223 8.156 S152N-H 117.299 8.398 V153N-H 119.806 8.498 R154N-H 123.024 8.977 Y155N-H 122.211 9.490 T156N-H 108.350 6.146 D157N-H 122.240 8.102 M158N-H 115.322 7.760 E159N-H 120.489 6.651 S160N-H 106.842 7.514 E161N-H 119.956 7.011 D162N-H 118.645 8.433 Y163N-H 126.252 8.879 H164N-H 116.622 8.602 F165N-H 122.587 7.892 Y166N-H 119.756 8.588 Q167N-H 116.954 8.398 G168N-H 106.651 7.333 L169N-H 122.623 7.366 V170N-H 118.769 7.787 Y171N-H 118.006 7.591 L172N-H 118.229 7.386 L173N-H 115.089 7.776 E174N-H 115.450 7.689 N175N-H 117.334 7.091 D176N-H 117.798 8.116 V177N-H 127.227 9.350 S178N-H 118.320 9.113 T179N-H 111.141 7.884 L180N-H 121.075 7.174 G181N-H 103.746 8.152 Y182N-H 115.173 6.882 D183N-H 118.782 8.467 L184N-H 124.426 8.959 T185N-H 109.676 7.949 F186N-H 121.823 8.121 S187N-H 117.152 9.058 T188N-H 114.395 8.745 E189N-H 125.738 8.173 V190N-H 124.051 8.915 Q191N-H 126.038 8.473 E192N-H 125.734 8.236 F193N-H 127.226 9.808 G194N-H 103.574 8.493 V195N-H 121.539 7.602 C196N-H 126.816 8.756 E197N-H 125.642 8.758 V198N-H 123.167 8.556 R199N-H 128.264 8.955 D200N-H 123.542 8.566 L201N-H 118.606 8.870 K202N-H 112.958 7.835 N204N-H 119.597 9.087 G205N-H 104.707 8.252 A206N-H 120.810 8.142 N207N-H 111.261 7.952 I208N-H 123.460 7.850 L209N-H 126.331 7.955 V210N-H 124.188 8.297 T211N-H 120.618 9.666 E212N-H 118.465 9.008 E213N-H 114.965 7.941 N214N-H 114.522 7.363 K215N-H 117.660 7.734 K216N-H 120.808 8.472 E217N-H 122.781 7.632 Y218N-H 119.247 7.984 V219N-H 118.252 8.292 H220N-H 117.892 7.682 L221N-H 117.551 8.556 V222N-H 122.444 9.333 C223N-H 120.462 7.684 T228N-H 107.152 7.667 G229N-H 110.857 8.580 I231N-H 106.686 6.930 R232N-H 121.842 6.965 K233N-H 117.797 8.620 Q234N-H 123.505 9.728 E244N-H 116.179 7.199 I245N-H 115.340 7.072 K248N-H 126.208 8.353 R249N-H 114.965 8.715 L250N-H 117.368 7.424 S252N-H 110.604 7.804 I253N-H 114.829 6.875 F254N-H 121.089 7.366 T255N-H 109.330 8.948 E256N-H 119.610 10.391 Q257N-H 119.119 8.061 E258N-H 119.274 7.359 E260N-H 117.620 6.820 L261N-H 119.192 7.046 I263N-H 114.398 7.681 S264N-H 109.956 8.157 G265N-H 111.988 8.087 L266N-H 126.117 7.594 ; 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 . aliased 30 ppm . . . . . . 52542 1 2 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 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 . . 52542 1 3 $software_3 . . 52542 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 52542 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name '15N-edited NOESY-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 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _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 ?-?-? 114.083 5.246 7.624 ?-?-? 118.414 5.253 7.117 ?-?-? 119.118 5.585 8.064 ?-?-? 119.312 5.586 7.363 ?-?-? 126.021 5.629 9.553 ?-?-? 109.008 5.882 8.276 ?-?-? 122.126 6.119 9.503 ?-?-? 122.174 6.143 8.106 R154N-T156H-R154H 123.025 6.145 8.976 M158N-T156H-M158H 115.371 6.153 7.766 ?-?-? 118.394 6.194 6.865 ?-?-? 121.887 6.377 7.573 ?-?-? 123.773 6.388 7.853 ?-?-? 114.629 6.389 7.694 ?-?-? 117.343 6.588 7.090 ?-?-? 118.449 6.589 7.195 ?-?-? 109.825 6.590 7.579 ?-?-? 118.007 6.592 6.592 ?-?-? 110.771 6.600 6.598 ?-?-? 110.822 6.606 7.405 ?-?-? 122.163 6.642 8.099 M158N-E159H-M158H 115.313 6.649 7.764 E161N-E159H-E161H 119.848 6.654 7.011 S160N-E159H-S160H 106.807 6.657 7.513 ?-?-? 111.791 6.674 6.674 ?-?-? 111.783 6.674 7.395 ?-?-? 111.898 6.680 6.854 ?-?-? 111.690 6.681 6.765 ?-?-? 111.295 6.719 6.717 ?-?-? 111.300 6.720 7.176 ?-?-? 112.897 6.760 6.757 ?-?-? 112.654 6.768 6.768 ?-?-? 112.852 6.777 7.425 ?-?-? 124.592 6.786 7.958 ?-?-? 121.415 6.799 7.934 ?-?-? 112.625 6.805 6.801 ?-?-? 123.762 6.827 7.858 E137N-C138H-E137H 121.924 6.829 8.191 ?-?-? 119.455 6.832 8.607 ?-?-? 119.184 6.836 7.046 ?-?-? 111.843 6.844 7.584 ?-?-? 111.900 6.853 6.673 ?-?-? 112.673 6.853 7.573 ?-?-? 118.218 6.854 7.388 ?-?-? 111.881 6.857 6.852 ?-?-? 112.893 6.858 7.547 ?-?-? 112.841 6.860 7.525 ?-?-? 112.807 6.861 7.476 ?-?-? 113.585 6.862 6.859 ?-?-? 115.551 6.862 8.379 ?-?-? 114.626 6.863 7.508 ?-?-? 115.561 6.867 7.857 ?-?-? 121.896 6.867 7.570 S252N-I253H-S252H 110.588 6.877 7.806 F254N-I253H-F254H 121.028 6.885 7.364 ?-?-? 103.748 6.890 8.153 ?-?-? 114.984 6.892 6.955 ?-?-? 122.339 6.908 9.858 ?-?-? 113.972 6.910 7.314 ?-?-? 116.992 6.921 8.408 ?-?-? 119.358 6.944 8.557 ?-?-? 106.619 6.946 6.929 ?-?-? 110.841 6.946 8.579 ?-?-? 118.427 6.952 8.559 ?-?-? 121.851 6.959 6.967 Q234N-R232H-Q234H 123.419 6.963 9.731 ?-?-? 119.104 6.968 9.015 ?-?-? 118.130 6.999 8.516 ?-?-? 112.838 6.999 7.422 ?-?-? 116.191 7.001 6.997 A91N-Y90H-A91H 113.528 7.002 7.397 Y163N-E161H-Y163H 126.264 7.002 8.881 E159N-E161H-E159H 120.523 7.004 6.656 S160N-E161H-S160H 106.801 7.010 7.513 D162N-E161H-D162H 118.613 7.012 8.441 ?-?-? 124.106 7.013 9.281 ?-?-? 127.250 7.025 8.594 ?-?-? 111.903 7.031 6.855 ?-?-? 117.610 7.038 6.822 ?-?-? 118.391 7.039 6.864 ?-?-? 103.717 7.045 6.911 ?-?-? 108.285 7.046 6.148 ?-?-? 121.437 7.048 7.756 ?-?-? 118.260 7.049 7.047 ?-?-? 112.702 7.051 7.678 ?-?-? 112.937 7.058 7.372 ?-?-? 125.343 7.072 8.648 ?-?-? 112.823 7.076 6.860 ?-?-? 120.121 7.077 9.593 ?-?-? 120.699 7.084 7.789 L173N-N175H-L173H 115.110 7.086 7.781 ?-?-? 116.179 7.087 7.202 ?-?-? 122.154 7.088 9.503 ?-?-? 111.861 7.091 6.673 ?-?-? 112.170 7.094 7.289 ?-?-? 118.922 7.095 9.134 E174N-N175H-E174H 115.455 7.098 7.690 ?-?-? 114.481 7.112 7.687 ?-?-? 118.832 7.114 8.558 ?-?-? 120.981 7.121 7.361 ?-?-? 121.795 7.124 8.127 ?-?-? 117.807 7.125 8.120 ?-?-? 114.074 7.130 7.624 ?-?-? 115.067 7.156 6.881 ?-?-? 120.537 7.159 9.667 ?-?-? 109.485 7.169 7.461 ?-?-? 109.412 7.169 7.177 ?-?-? 109.142 7.172 7.156 ?-?-? 103.742 7.177 8.154 ?-?-? 121.052 7.180 7.176 T179N-L180H-T179H 111.119 7.180 7.883 ?-?-? 111.301 7.181 6.717 ?-?-? 111.286 7.181 7.177 ?-?-? 118.154 7.183 7.191 ?-?-? 118.283 7.184 9.117 ?-?-? 118.493 7.193 6.582 ?-?-? 115.331 7.207 7.070 ?-?-? 111.895 7.226 6.857 ?-?-? 112.846 7.270 6.862 ?-?-? 121.943 7.277 7.269 ?-?-? 121.461 7.282 7.692 ?-?-? 117.159 7.288 7.296 G23N-E22H-G23H 111.286 7.290 8.756 ?-?-? 118.290 7.300 7.633 ?-?-? 119.881 7.304 7.010 ?-?-? 113.965 7.320 6.903 ?-?-? 119.348 7.335 8.278 ?-?-? 116.032 7.336 7.724 V101N-T102H-V101H 124.668 7.340 8.316 Q167N-G168H-Q167H 116.959 7.342 8.407 K215N-N214H-K215H 117.639 7.352 7.730 ?-?-? 119.458 7.359 8.602 E213N-N214H-E213H 114.942 7.366 7.943 E212N-N214H-E212H 118.525 7.367 9.005 ?-?-? 119.309 7.367 7.363 Q257N-E258H-Q257H 119.116 7.368 8.061 ?-?-? 120.577 7.369 7.786 V170N-L169H-V170H 118.774 7.372 7.790 ?-?-? 123.861 7.373 7.383 T255N-E258H-T255H 109.241 7.373 8.942 I253N-F254H-I253H 114.885 7.374 6.877 ?-?-? 120.201 7.374 8.160 E256N-E258H-E256H 119.544 7.375 10.393 ?-?-? 113.522 7.379 8.016 ?-?-? 115.381 7.380 7.391 Y171N-L169H-Y171H 118.012 7.381 7.592 ?-?-? 112.676 7.384 7.390 ?-?-? 120.718 7.384 8.470 ?-?-? 120.572 7.387 9.666 L173N-L172H-L173H 115.132 7.392 7.779 ?-?-? 106.721 7.397 7.796 ?-?-? 116.201 7.399 7.000 ?-?-? 111.770 7.399 7.394 ?-?-? 111.783 7.399 6.675 ?-?-? 112.044 7.407 6.856 ?-?-? 110.834 7.408 7.404 ?-?-? 118.703 7.409 7.758 ?-?-? 116.195 7.411 7.202 ?-?-? 110.809 7.411 6.599 ?-?-? 110.525 7.413 7.801 ?-?-? 113.633 7.421 6.858 ?-?-? 112.839 7.425 7.000 R249N-L250H-R249H 114.982 7.428 8.715 K248N-L250H-K248H 126.173 7.439 8.354 ?-?-? 122.392 7.444 9.332 ?-?-? 120.435 7.448 7.685 ?-?-? 103.055 7.470 6.860 ?-?-? 109.071 7.477 7.468 ?-?-? 112.808 7.478 6.859 ?-?-? 112.810 7.483 6.905 ?-?-? 123.860 7.510 7.377 ?-?-? 114.622 7.510 6.860 D162N-S160H-D162H 118.577 7.511 8.440 E161N-S160H-E161H 119.882 7.513 7.012 E159N-S160H-E159H 120.506 7.516 6.656 ?-?-? 113.598 7.530 6.858 ?-?-? 112.144 7.531 7.291 ?-?-? 113.700 7.550 6.853 ?-?-? 121.127 7.555 7.364 ?-?-? 122.689 7.567 7.367 L172N-Y171H-L172H 118.215 7.572 7.386 ?-?-? 109.236 7.573 8.940 ?-?-? 106.686 7.574 7.335 ?-?-? 111.845 7.581 6.841 ?-?-? 111.804 7.588 7.585 ?-?-? 117.698 7.597 6.826 G194N-V195H-G194H 103.552 7.603 8.492 ?-?-? 125.713 7.608 8.236 V170N-Y171H-V170H 118.757 7.609 7.788 ?-?-? 120.599 7.622 8.796 V101N-R100H-V101H 124.649 7.623 8.316 ?-?-? 119.629 7.624 8.613 ?-?-? 111.974 7.629 8.086 ?-?-? 120.735 7.634 8.830 ?-?-? 118.432 7.637 7.114 D99N-R100H-D99H 119.771 7.641 8.289 ?-?-? 108.549 7.642 7.976 ?-?-? 117.154 7.643 7.296 ?-?-? 118.294 7.646 7.633 Y218N-E217H-Y218H 119.173 7.649 7.987 ?-?-? 112.790 7.651 6.857 K216N-E217H-K216H 120.751 7.652 8.469 ?-?-? 121.957 7.657 7.269 ?-?-? 113.578 7.668 7.112 V219N-H220H-V219H 118.235 7.669 8.299 ?-?-? 110.844 7.673 8.577 ?-?-? 113.050 7.675 7.878 ?-?-? 109.936 7.679 8.157 L221N-C223H-L221H 117.464 7.685 8.555 ?-?-? 118.910 7.688 8.554 F119N-S117H-F119H 119.018 7.689 9.138 R25N-L24H-R25H 126.937 7.695 8.710 V222N-C223H-V222H 122.440 7.695 9.335 ?-?-? 112.743 7.696 7.683 ?-?-? 111.302 7.698 8.756 ?-?-? 125.408 7.698 8.649 Y118N-S117H-Y118H 121.249 7.699 8.070 ?-?-? 113.568 7.701 7.396 ?-?-? 113.728 7.702 6.386 ?-?-? 123.942 7.704 7.377 N175N-E174H-N175H 117.317 7.708 7.091 ?-?-? 103.144 7.722 7.726 ?-?-? 120.553 7.724 9.666 ?-?-? 123.247 7.725 8.967 H115N-N114H-H115H 119.193 7.729 8.499 N214N-K215H-N214H 114.417 7.730 7.364 ?-?-? 117.196 7.732 7.423 ?-?-? 114.032 7.733 6.903 ?-?-? 114.084 7.736 6.898 ?-?-? 114.099 7.740 7.312 ?-?-? 114.964 7.748 7.943 R10N-V8H-R10H 118.713 7.749 8.833 ?-?-? 112.148 7.753 7.291 ?-?-? 121.006 7.753 7.937 D7N-V8H-D7H 118.472 7.754 8.172 ?-?-? 106.781 7.758 7.511 ?-?-? 120.175 7.759 8.968 ?-?-? 120.489 7.761 6.651 ?-?-? 122.180 7.763 8.099 T156N-M158H-T156H 108.341 7.769 6.146 ?-?-? 118.228 7.769 7.325 Y171N-V170H-Y171H 118.004 7.779 7.591 ?-?-? 120.538 7.781 8.063 L172N-L173H-L172H 118.223 7.782 7.388 ?-?-? 121.177 7.784 7.359 ?-?-? 116.591 7.787 7.391 L169N-V170H-L169H 122.624 7.789 7.364 ?-?-? 112.949 7.791 7.367 ?-?-? 117.480 7.791 7.863 ?-?-? 117.448 7.793 7.878 ?-?-? 113.518 7.799 8.015 I253N-S252H-I253H 114.798 7.800 6.878 G168N-V170H-G168H 106.659 7.802 7.337 ?-?-? 127.207 7.802 9.350 ?-?-? 120.967 7.803 9.631 K151N-G150H-K151H 120.217 7.808 8.157 ?-?-? 119.554 7.811 7.813 ?-?-? 120.354 7.822 8.235 ?-?-? 117.356 7.830 7.638 ?-?-? 118.326 7.831 8.416 L201N-K202H-L201H 118.565 7.837 8.870 ?-?-? 111.498 7.848 8.252 ?-?-? 113.900 7.848 8.983 E66N-E65H-E66H 122.099 7.850 8.679 ?-?-? 120.713 7.851 8.976 ?-?-? 113.743 7.854 6.385 ?-?-? 104.698 7.862 8.251 ?-?-? 118.405 7.867 6.864 ?-?-? 122.610 7.873 8.065 ?-?-? 107.216 7.874 7.662 Q167N-F165H-Q167H 116.971 7.885 8.407 L180N-T179H-L180H 121.052 7.889 7.176 S178N-T179H-S178H 118.257 7.892 9.116 ?-?-? 110.842 7.894 8.579 H164N-F165H-H164H 116.606 7.897 8.596 ?-?-? 121.768 7.908 8.132 M29N-R57H-M29H 126.499 7.927 9.021 ?-?-? 114.441 7.928 7.506 ?-?-? 124.364 7.931 9.538 ?-?-? 120.043 7.931 7.747 R10N-K9H-R10H 118.708 7.935 8.833 ?-?-? 111.191 7.935 7.951 ?-?-? 124.075 7.937 9.281 ?-?-? 110.268 7.940 7.951 ?-?-? 111.204 7.940 7.999 ?-?-? 118.330 7.941 6.792 D36N-H37H-D36H 112.766 7.941 8.627 ?-?-? 125.017 7.943 8.222 N214N-E213H-N214H 114.406 7.943 7.360 ?-?-? 117.156 7.943 9.063 ?-?-? 120.713 7.944 8.140 ?-?-? 120.549 7.946 9.665 ?-?-? 118.467 7.948 9.007 ?-?-? 109.673 7.949 7.949 ?-?-? 116.945 7.949 8.655 ?-?-? 119.668 7.951 8.606 ?-?-? 127.006 7.954 8.270 R14N-Q15H-R14H 115.810 7.969 8.350 ?-?-? 120.789 7.975 8.476 ?-?-? 110.561 7.975 7.801 ?-?-? 108.586 7.980 7.975 ?-?-? 120.219 7.982 8.307 ?-?-? 118.464 7.983 8.171 ?-?-? 113.598 7.984 7.951 E217N-Y218H-E217H 122.771 7.990 7.634 V219N-Y218H-V219H 118.203 7.996 8.296 ?-?-? 130.448 7.997 7.988 ?-?-? 120.950 8.004 9.633 ?-?-? 120.614 8.010 7.787 ?-?-? 112.966 8.019 7.371 ?-?-? 118.224 8.021 7.636 ?-?-? 120.630 8.024 8.020 ?-?-? 119.765 8.039 8.620 ?-?-? 128.425 8.041 8.049 G67N-Q68H-G67H 110.103 8.046 8.598 L74N-L73H-L74H 120.226 8.056 7.871 E256N-Q257H-E256H 119.614 8.069 10.391 E258N-Q257H-E258H 119.316 8.072 7.361 ?-?-? 120.300 8.076 8.238 ?-?-? 114.874 8.077 7.695 G72N-L73H-G72H 111.511 8.079 8.248 F119N-Y118H-F119H 119.008 8.081 9.137 ?-?-? 119.108 8.082 8.116 ?-?-? 119.387 8.091 7.595 ?-?-? 117.803 8.095 8.069 L266N-G265H-L266H 126.097 8.098 7.594 ?-?-? 120.509 8.101 6.653 ?-?-? 117.297 8.102 7.088 R154N-D157H-R154H 122.997 8.103 8.970 ?-?-? 111.962 8.103 8.088 M158N-D157H-M158H 115.291 8.110 7.764 T156N-D157H-T156H 108.329 8.111 6.145 ?-?-? 123.500 8.115 7.854 ?-?-? 119.751 8.129 8.939 ?-?-? 117.119 8.132 9.059 ?-?-? 111.137 8.133 7.886 V177N-D176H-V177H 127.274 8.134 9.355 ?-?-? 118.290 8.140 9.116 ?-?-? 114.411 8.140 7.676 ?-?-? 109.923 8.144 8.159 L180N-G181H-L180H 121.060 8.148 7.176 ?-?-? 111.263 8.150 7.952 ?-?-? 124.376 8.158 9.536 ?-?-? 115.138 8.158 6.881 ?-?-? 103.729 8.159 8.152 ?-?-? 116.652 8.160 7.391 T188N-E189H-T188H 114.422 8.160 8.744 G150N-K151H-G150H 106.720 8.160 7.797 ?-?-? 118.958 8.162 7.938 ?-?-? 112.763 8.166 8.628 V8N-D7H-V8H 120.019 8.168 7.749 ?-?-? 119.466 8.169 8.166 ?-?-? 119.247 8.173 7.056 F6N-D7H-F6H 120.979 8.182 8.367 ?-?-? 117.044 8.185 8.664 C138N-E137H-C138H 117.703 8.187 6.823 ?-?-? 126.880 8.216 8.710 ?-?-? 120.643 8.224 8.021 ?-?-? 126.478 8.226 9.023 ?-?-? 117.323 8.238 7.804 W77N-E76H-W77H 120.721 8.238 8.968 K202N-G205H-K202H 112.897 8.244 7.835 G194N-E192H-G194H 103.508 8.244 8.496 D132N-N133H-D132H 119.094 8.245 9.017 L73N-G72H-L73H 122.613 8.246 8.065 ?-?-? 121.520 8.247 7.602 N204N-G205H-N204H 119.585 8.252 9.086 ?-?-? 122.779 8.252 7.630 ?-?-? 119.895 8.258 8.253 A70N-D69H-A70H 127.782 8.258 8.662 ?-?-? 107.695 8.259 8.640 ?-?-? 119.343 8.260 8.484 Q68N-D69H-Q68H 119.385 8.263 8.051 ?-?-? 126.086 8.265 8.473 ?-?-? 117.527 8.301 7.332 ?-?-? 117.827 8.301 8.122 ?-?-? 124.206 8.302 8.298 H220N-V219H-H220H 117.815 8.303 7.678 R100N-V101H-R100H 117.331 8.304 7.635 ?-?-? 119.149 8.306 8.339 ?-?-? 120.175 8.306 8.304 ?-?-? 120.538 8.308 8.059 ?-?-? 109.777 8.311 7.569 ?-?-? 127.313 8.319 8.596 ?-?-? 119.565 8.332 7.957 ?-?-? 125.334 8.335 8.790 ?-?-? 118.465 8.345 8.172 L250N-K248H-L250H 117.384 8.349 7.424 ?-?-? 120.224 8.352 8.969 R249N-K248H-R249H 114.963 8.363 8.714 ?-?-? 121.820 8.368 8.526 ?-?-? 122.565 8.373 7.890 ?-?-? 120.108 8.380 7.748 ?-?-? 115.532 8.383 6.862 ?-?-? 112.843 8.390 8.049 ?-?-? 111.491 8.403 8.249 ?-?-? 129.898 8.405 8.400 G168N-Q167H-G168H 106.690 8.408 7.336 ?-?-? 118.695 8.416 7.754 L169N-Q167H-L169H 122.607 8.417 7.365 ?-?-? 117.741 8.417 6.821 S160N-D162H-S160H 106.808 8.443 7.512 ?-?-? 113.005 8.443 7.879 E161N-D162H-E161H 119.898 8.448 7.012 E217N-K216H-E217H 122.747 8.472 7.633 N133N-R134H-N133H 119.301 8.479 8.250 ?-?-? 127.255 8.484 9.797 ?-?-? 114.097 8.484 8.479 ?-?-? 125.712 8.486 8.236 ?-?-? 119.141 8.486 9.013 ?-?-? 112.970 8.487 7.839 ?-?-? 104.722 8.488 8.254 ?-?-? 121.522 8.492 7.602 ?-?-? 117.719 8.497 7.727 ?-?-? 127.067 8.500 9.816 L116N-H115H-L116H 119.369 8.500 7.594 ?-?-? 113.579 8.505 7.111 ?-?-? 114.299 8.506 7.732 ?-?-? 118.087 8.515 8.515 ?-?-? 116.200 8.516 6.995 ?-?-? 113.558 8.518 7.399 ?-?-? 113.428 8.535 8.340 C223N-L221H-C223H 120.470 8.549 7.686 ?-?-? 114.593 8.552 7.694 V222N-L221H-V222H 122.439 8.553 9.332 H220N-L221H-H220H 117.843 8.555 7.680 ?-?-? 118.430 8.565 7.116 ?-?-? 106.612 8.570 6.928 ?-?-? 113.772 8.572 6.382 T141N-R142H-T141H 109.851 8.576 7.571 ?-?-? 127.119 8.578 8.283 ?-?-? 121.847 8.578 6.969 ?-?-? 117.003 8.578 8.408 ?-?-? 107.208 8.581 7.665 ?-?-? 110.831 8.583 8.577 ?-?-? 114.176 8.586 7.623 F165N-H164H-F165H 122.548 8.600 7.892 ?-?-? 106.709 8.602 7.335 ?-?-? 120.324 8.606 8.155 Y163N-H164H-Y163H 126.235 8.607 8.877 ?-?-? 124.558 8.608 8.153 ?-?-? 117.559 8.614 6.819 ?-?-? 125.409 8.615 8.780 ?-?-? 119.324 8.619 8.056 ?-?-? 112.829 8.622 8.041 Q234N-K233H-Q234H 123.507 8.622 9.730 ?-?-? 120.589 8.622 8.800 ?-?-? 124.135 8.624 9.280 ?-?-? 115.545 8.624 7.858 ?-?-? 115.202 8.625 8.081 ?-?-? 119.296 8.625 7.362 ?-?-? 118.769 8.631 7.819 ?-?-? 119.081 8.633 7.947 ?-?-? 120.175 8.642 9.585 G72N-G71H-G72H 111.504 8.645 8.248 ?-?-? 123.920 8.656 7.372 ?-?-? 120.307 8.662 8.238 ?-?-? 122.688 8.666 8.068 W77N-Y78H-W77H 120.709 8.669 8.971 ?-?-? 118.391 8.670 6.864 ?-?-? 119.304 8.681 7.844 ?-?-? 124.334 8.696 8.220 K248N-R249H-K248H 126.176 8.715 8.352 L250N-R249H-L250H 117.346 8.720 7.423 ?-?-? 125.829 8.733 8.238 ?-?-? 130.112 8.734 8.397 ?-?-? 121.501 8.756 7.695 ?-?-? 128.219 8.764 8.955 ?-?-? 121.952 8.771 7.270 ?-?-? 118.380 8.784 7.117 ?-?-? 121.404 8.792 7.763 ?-?-? 124.069 8.799 8.915 ?-?-? 113.386 8.800 8.341 ?-?-? 114.097 8.810 7.624 V8N-R10H-V8H 120.002 8.820 7.749 ?-?-? 124.157 8.821 9.274 K9N-R10H-K9H 120.993 8.837 7.935 K11N-R10H-K11H 119.201 8.842 7.746 ?-?-? 122.492 8.844 7.891 ?-?-? 120.148 8.859 9.587 ?-?-? 119.859 8.863 7.011 ?-?-? 104.692 8.866 8.248 H164N-Y163H-H164H 116.585 8.872 8.593 K202N-L201H-K202H 112.924 8.876 7.835 ?-?-? 123.248 8.896 8.560 ?-?-? 123.468 8.923 8.572 ?-?-? 124.068 8.925 8.915 E258N-T255H-E258H 119.254 8.932 7.368 ?-?-? 125.667 8.936 8.991 ?-?-? 125.971 8.941 8.474 ?-?-? 109.218 8.942 8.941 ?-?-? 128.233 8.950 8.916 ?-?-? 114.394 8.951 8.745 ?-?-? 118.078 8.954 9.123 ?-?-? 117.382 8.959 7.804 ?-?-? 119.404 8.960 7.953 ?-?-? 128.222 8.961 8.956 ?-?-? 124.406 8.964 8.958 Y78N-W77H-Y78H 116.894 8.964 8.659 ?-?-? 125.798 8.966 8.976 ?-?-? 120.279 8.967 8.966 R14N-F13H-R14H 115.798 8.969 8.350 ?-?-? 121.380 8.971 7.763 ?-?-? 125.877 8.974 8.949 ?-?-? 125.492 8.976 9.586 ?-?-? 125.543 8.978 8.999 ?-?-? 122.231 8.978 8.108 ?-?-? 122.330 8.982 9.015 E65N-G64H-E65H 119.351 8.984 7.846 ?-?-? 113.909 8.985 8.982 ?-?-? 120.368 8.986 8.237 ?-?-? 122.209 8.994 8.999 ?-?-? 122.179 8.995 8.950 ?-?-? 119.312 9.003 8.483 E213N-E212H-E213H 114.944 9.014 7.945 Y59N-M29H-Y59H 125.072 9.014 8.222 ?-?-? 125.824 9.014 9.607 R57N-M29H-R57H 118.597 9.015 7.914 ?-?-? 129.848 9.018 8.399 N133N-D132H-N133H 119.297 9.020 8.248 N214N-E212H-N214H 114.453 9.024 7.360 ?-?-? 109.673 9.024 7.947 ?-?-? 121.831 9.048 8.122 ?-?-? 120.079 9.052 8.500 ?-?-? 117.133 9.063 9.059 G205N-N204H-G205H 104.692 9.091 8.251 ?-?-? 119.915 9.111 8.933 T179N-S178H-T179H 111.118 9.112 7.882 L180N-S178H-L180H 121.035 9.115 7.181 V177N-S178H-V177H 127.230 9.121 9.351 ?-?-? 114.961 9.123 7.695 ?-?-? 124.385 9.130 9.538 Y118N-F119H-Y118H 121.283 9.143 8.070 ?-?-? 119.488 9.146 7.693 ?-?-? 125.448 9.277 8.794 D36N-R35H-D36H 112.729 9.283 8.627 ?-?-? 119.000 9.283 7.938 H220N-V222H-H220H 117.869 9.330 7.677 S178N-V177H-S178H 118.259 9.333 9.114 C223N-V222H-C223H 120.463 9.338 7.685 L221N-V222H-L221H 117.477 9.339 8.556 D176N-V177H-D176H 117.812 9.359 8.117 T156N-Y155H-T156H 108.315 9.500 6.146 ?-?-? 120.434 9.531 8.162 ?-?-? 119.035 9.533 7.941 ?-?-? 118.060 9.536 9.124 ?-?-? 119.881 9.537 8.932 ?-?-? 114.098 9.587 8.476 ?-?-? 120.136 9.590 9.587 ?-?-? 111.690 9.592 8.860 ?-?-? 125.273 9.597 8.635 ?-?-? 125.824 9.619 9.607 ?-?-? 118.920 9.621 9.012 ?-?-? 120.576 9.631 7.791 ?-?-? 118.570 9.634 6.859 ?-?-? 113.511 9.635 8.017 ?-?-? 112.994 9.642 7.366 ?-?-? 120.587 9.668 9.666 K215N-T211H-K215H 117.651 9.674 7.727 E213N-T211H-E213H 114.914 9.677 7.946 E212N-T211H-E212H 118.505 9.678 9.004 N214N-T211H-N214H 114.422 9.680 7.360 ?-?-? 122.407 9.726 9.860 K233N-Q234H-K233H 117.794 9.741 8.621 ?-?-? 121.842 9.749 6.971 G194N-F193H-G194H 103.529 9.804 8.492 ?-?-? 125.711 9.806 8.237 ?-?-? 121.488 9.810 7.601 ?-?-? 121.844 9.865 6.972 ?-?-? 123.505 9.875 9.729 ?-?-? 119.653 10.037 10.027 Q257N-E256H-Q257H 119.144 10.397 8.061 T255N-E256H-T255H 109.379 10.403 8.940 E258N-E256H-E258H 119.386 10.404 7.359 ; 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' 28.7 ppm . . . . . . 52542 2 2 . . H 1 H . 'not observed' 12 ppm . . . . . . 52542 2 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 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 . . 52542 2 3 $software_3 . . 52542 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 52542 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 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 3 _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 ; Assignment w1 w2 w3 Data Height ?-?-? 111.453 63.109 6.674 17856 ?-?-? 111.923 42.584 7.568 18240 ?-?-? 112.543 42.784 7.441 17947 ?-?-? 117.083 56.905 8.141 8687 ?-?-? 117.703 51.755 7.743 11550 ?-?-? 111.756 42.424 7.638 13776 ?-?-? 111.417 63.471 7.588 13821 ?-?-? 118.599 57.440 8.439 13684 ?-?-? 112.435 42.651 7.405 30400 ?-?-? 119.470 63.859 7.383 7486 ?-?-? 112.384 42.780 7.467 15523 ?-?-? 118.387 59.784 6.786 13229 ?-?-? 127.087 49.842 8.612 13620 ?-?-? 130.998 45.838 7.785 6482 ?-?-? 112.504 42.771 7.394 22967 ?-?-? 119.855 56.447 8.596 7015 ?-?-? 121.433 48.504 7.937 25737 ?-?-? 114.086 60.831 7.308 15296 ?-?-? 111.382 63.234 7.400 15871 ?-?-? 112.387 62.821 7.481 23152 ?-?-? 111.863 63.195 7.293 6096 ?-?-? 119.849 58.225 8.607 9635 ?-?-? 114.460 63.765 7.690 10117 ?-?-? 123.926 60.719 7.384 12017 ?-?-? 110.008 54.645 7.583 12311 ?-?-? 130.495 58.329 7.593 11807 ?-?-? 111.383 63.228 6.853 13535 ?-?-? 111.284 42.205 6.750 17097 ?-?-? 111.275 42.208 6.721 17923 ?-?-? 119.542 59.363 7.697 17033 ?-?-? 111.267 42.225 6.692 16181 ?-?-? 111.254 42.227 6.647 18346 ?-?-? 130.962 55.574 8.499 10036 ?-?-? 110.893 62.960 7.182 14440 ?-?-? 110.867 42.130 7.684 16947 ?-?-? 110.846 42.193 7.620 13176 ?-?-? 117.059 57.682 7.771 15384 ?-?-? 110.832 42.103 7.596 15033 ?-?-? 110.867 42.166 7.570 13865 ?-?-? 110.799 41.001 7.081 17617 ?-?-? 110.784 41.001 6.978 21320 ?-?-? 112.399 62.846 6.861 19627 ?-?-? 110.728 41.001 7.071 19454 ?-?-? 110.789 41.001 7.030 15427 ?-?-? 110.851 41.197 6.992 18404 ?-?-? 124.511 44.129 8.106 14171 ?-?-? 116.038 61.088 7.725 20196 G3N-P2CA-G3H 109.581 62.752 8.622 15842 G3N-CA-H 109.547 44.463 8.626 30843 S4N-G3CA-S4H 116.427 44.502 8.362 16628 S4N-CA-H 116.432 58.357 8.366 34585 D5N-S4CA-D5H 121.769 58.369 8.538 25641 D5N-CA-H 121.751 55.089 8.536 71596 F6N-CA-H 121.013 59.654 8.364 26561 D7N-F6CA-D7H 118.519 59.649 8.167 13139 D7N-CA-H 118.525 57.166 8.171 38557 V8N-D7CA-V8H 120.010 57.149 7.746 14641 V8N-CA-H 120.046 65.592 7.751 31338 K9N-CA-H 120.989 59.321 7.939 26760 R10N-CA-H 118.773 59.817 8.831 30746 K11N-CA-H 119.212 59.054 7.751 27306 Y12N-CA-H 121.407 60.439 7.760 19316 F13N-CA-H 120.211 60.049 8.967 18657 R14N-CA-H 115.836 57.590 8.349 24617 Q15N-CA-H 119.600 58.096 7.953 25902 E16N-CA-H 120.261 57.470 8.308 29721 E18N-L17CA-E18H 117.618 57.137 7.791 14307 E18N-CA-H 117.691 58.343 7.786 35384 R19N-CA-H 120.566 58.492 7.764 34496 L20N-R19CA-L20H 118.382 58.381 7.637 13354 L20N-CA-H 118.349 56.040 7.634 40566 D21N-CA-H 117.228 53.302 7.297 42910 E22N-CA-H 121.988 58.188 7.269 46400 G23N-E22CA-G23H 111.336 58.118 8.754 16731 G23N-CA-H 111.375 44.280 8.758 42463 L24N-G23CA-L24H 121.532 44.265 7.697 18348 L24N-CA-H 121.550 54.077 7.696 95936 R25N-CA-H 126.908 54.177 8.709 174955 K26N-R25CA-K26H 124.324 54.309 8.222 65072 K26N-CA-H 124.337 56.279 8.222 168352 E27N-K26CA-E27H 120.689 56.245 8.021 17971 E27N-CA-H 120.692 53.318 8.020 49317 D28N-CA-H 119.928 53.814 8.254 59487 M29N-CA-H 126.515 53.877 9.023 68165 A30N-M29CA-A30H 129.879 53.889 8.399 24138 A30N-CA-H 129.900 51.116 8.399 54756 H32N-V31CA-H32H 126.989 60.558 8.926 17873 H32N-CA-H 127.000 55.063 8.929 34461 V33N-H32CA-V33H 113.343 55.064 8.325 10779 V33N-CA-H 113.464 57.157 8.338 22279 R35N-R34CA-R35H 124.112 53.867 9.278 17545 R35N-CA-H 124.145 59.253 9.279 21349 D36N-CA-H 112.807 53.374 8.632 16858 H37N-CA-H 118.966 54.150 7.934 17259 V38N-CA-H 120.470 67.703 8.144 24716 F39N-CA-H 124.367 62.422 9.540 22387 E40N-F39CA-E40H 118.147 62.386 9.127 15640 E40N-CA-H 118.139 58.809 9.126 31593 D41N-CA-H 119.938 56.724 8.936 36716 R44N-CA-H 122.195 59.542 8.115 28389 E45N-CA-H 115.245 57.484 8.082 29131 L46N-CA-H 112.854 54.660 8.038 26402 H47N-CA-H 119.863 59.732 8.622 17735 R48N-CA-H 115.590 54.228 7.855 24174 K49N-CA-H 118.443 54.131 6.866 45712 S50N-K49CA-S50H 120.855 54.162 9.629 12392 S50N-CA-H 120.799 56.042 9.634 25867 E52N-P51CA-E52H 113.556 64.976 8.019 14100 E52N-CA-H 113.594 60.008 8.014 43858 E53N-CA-H 120.644 57.688 7.791 31425 M54N-CA-H 113.064 52.811 7.373 12816 K55N-CA-H 117.335 56.332 7.083 26194 N56N-CA-H 115.536 52.556 7.178 32349 R57N-N56CA-R57H 118.629 52.559 7.913 22210 R57N-CA-H 118.642 55.034 7.918 28456 L58N-R57CA-L58H 124.511 55.029 8.721 17944 L58N-CA-H 124.533 53.891 8.721 47250 I60N-Y59CA-I60H 124.550 55.332 7.961 27460 I60N-CA-H 124.549 57.809 7.960 48711 V61N-I60CA-V61H 127.148 57.712 8.287 14713 V61N-CA-H 127.130 60.235 8.283 23569 F62N-V61CA-F62H 127.261 60.181 8.598 23762 F62N-CA-H 127.272 55.593 8.594 36750 E63N-F62CA-E63H 125.386 55.686 8.790 16114 E63N-CA-H 125.404 57.249 8.792 34478 G64N-E63CA-G64H 113.933 57.270 8.981 23085 G64N-CA-H 113.924 44.928 8.985 33085 E65N-G64CA-E65H 119.385 44.907 7.847 17033 E65N-CA-H 119.397 54.321 7.848 98699 E66N-E65CA-E66H 122.176 54.302 8.681 79139 E66N-CA-H 122.185 55.695 8.681 168358 G67N-E66CA-G67H 110.147 55.685 8.601 97828 G67N-CA-H 110.159 45.210 8.600 257600 Q68N-G67CA-Q68H 119.482 45.214 8.056 76102 Q68N-CA-H 119.479 54.599 8.056 189967 D69N-Q68CA-D69H 120.431 54.623 8.252 56375 D69N-CA-H 120.425 53.357 8.250 133880 A70N-D69CA-A70H 127.747 53.375 8.671 17147 A70N-CA-H 127.765 54.407 8.669 22591 G71N-CA-H 107.792 46.177 8.641 34388 G72N-CA-H 111.564 46.225 8.249 43642 L73N-G72CA-L73H 122.605 46.182 8.073 13089 L73N-CA-H 122.662 56.889 8.065 33094 L74N-CA-H 120.267 57.301 7.871 21449 R75N-CA-H 117.342 59.293 7.804 18371 E76N-CA-H 120.444 59.263 8.236 26971 W77N-CA-H 120.751 62.703 8.974 11852 Y78N-CA-H 117.028 62.345 8.670 16420 M79N-CA-H 119.307 58.392 7.948 17262 I80N-CA-H 119.620 64.902 8.608 21748 S82N-CA-H 114.132 60.665 7.623 11011 R83N-CA-H 118.432 57.617 7.116 18208 E84N-CA-H 118.876 57.873 8.556 16599 M85N-CA-H 114.662 57.683 7.695 21700 F86N-CA-H 113.843 56.061 6.391 20319 N87N-CA-H 123.727 51.384 7.859 22159 M89N-CA-H 118.129 57.208 8.515 35446 Y90N-CA-H 116.235 57.195 7.002 38924 A91N-CA-H 113.614 52.357 7.393 19175 L92N-CA-H 115.516 55.955 7.701 28477 F93N-CA-H 112.813 55.768 7.681 39061 R94N-CA-H 120.204 53.019 9.588 32402 T95N-R94CA-T95H 114.109 53.010 8.477 30866 T95N-CA-H 114.148 60.595 8.478 63662 S96N-T95CA-S96H 119.380 60.610 8.272 14936 S96N-CA-H 119.383 54.906 8.277 43233 G98N-P97CA-G98H 108.695 62.828 7.977 70507 G98N-CA-H 108.702 44.172 7.976 181819 D99N-G98CA-D99H 119.663 44.139 8.286 23036 D99N-CA-H 119.685 55.224 8.287 32974 R100N-D99CA-R100H 117.303 55.298 7.635 28620 R100N-CA-H 117.349 53.716 7.635 154951 V101N-R100CA-V101H 124.729 53.688 8.318 30034 V101N-CA-H 124.746 63.147 8.318 48070 T102N-CA-H 117.556 59.003 7.334 24240 Y103N-T102CA-Y103H 118.298 58.997 8.316 14440 Y103N-CA-H 118.322 57.068 8.315 25050 T104N-Y103CA-T104H 111.711 57.188 8.860 15064 T104N-CA-H 111.742 57.948 8.857 26864 I105N-CA-H 124.521 62.467 8.145 23925 N106N-CA-H 125.344 49.270 8.643 16262 S108N-P107CA-S108H 112.233 63.694 7.289 8125 S108N-CA-H 112.197 56.717 7.293 29413 S109N-CA-H 117.554 60.720 7.756 13500 N114N-CA-H 114.292 51.950 7.728 27237 H115N-CA-H 119.222 60.131 8.498 15869 L116N-CA-H 119.416 58.269 7.598 32269 S117N-CA-H 114.978 60.461 7.694 24500 Y118N-CA-H 121.318 60.875 8.073 26486 F119N-CA-H 119.066 64.225 9.135 13283 D132N-CA-H 119.187 54.239 9.013 15868 N133N-CA-H 119.292 53.032 8.251 33440 R134N-CA-H 119.386 52.701 8.486 53978 L135N-R134CA-L135H 120.882 52.716 7.762 37311 L135N-CA-H 120.886 53.501 7.761 61268 L136N-L135CA-L136H 119.881 53.470 8.418 17976 L136N-CA-H 119.911 52.342 8.420 41540 E137N-L136CA-E137H 121.966 52.307 8.192 29016 E137N-CA-H 121.962 54.330 8.192 40978 C138N-E137CA-C138H 117.748 54.372 6.825 34041 C138N-CA-H 117.769 55.286 6.826 112252 Y139N-C138CA-Y139H 121.874 55.207 7.574 36534 Y139N-CA-H 121.874 55.702 7.574 30148 F140N-CA-H 120.497 54.676 7.608 51430 T141N-F140CA-T141H 109.844 54.750 7.564 11653 T141N-CA-H 109.892 60.444 7.570 37095 R142N-T141CA-R142H 120.903 60.441 8.553 22335 R142N-CA-H 120.904 59.282 8.552 31292 L149N-CA-H 116.637 54.383 7.393 14470 G150N-CA-H 106.819 45.205 7.799 31498 K151N-CA-H 120.301 54.105 8.158 41597 S152N-K151CA-S152H 117.291 54.108 8.398 18992 S152N-CA-H 117.271 57.892 8.397 41329 V153N-S152CA-V153H 119.941 57.877 8.496 9776 V153N-CA-H 119.845 60.963 8.501 18880 R154N-V153CA-R154H 123.069 61.060 8.976 13433 R154N-CA-H 123.032 53.422 8.971 33887 Y155N-CA-H 122.233 60.909 9.489 8271 T156N-CA-H 108.413 62.689 6.145 38369 D157N-CA-H 122.184 56.010 8.110 20612 E159N-M158CA-E159H 120.507 54.990 6.650 14397 E159N-CA-H 120.523 59.738 6.657 33663 S160N-CA-H 106.924 58.511 7.517 29831 E161N-CA-H 119.915 57.410 7.013 42436 Y163N-D162CA-Y163H 126.228 52.730 8.875 14557 Y163N-CA-H 126.267 61.927 8.876 21133 H164N-CA-H 116.645 59.070 8.593 36118 F165N-CA-H 122.543 60.137 7.898 13891 Y166N-CA-H 119.822 60.925 8.591 19892 G168N-CA-H 106.749 45.938 7.336 18367 L169N-CA-H 122.640 56.410 7.366 19851 V170N-L169CA-V170H 118.768 56.450 7.787 13112 V170N-CA-H 118.849 65.816 7.793 17235 Y171N-CA-H 118.085 61.166 7.590 21506 L172N-CA-H 118.264 56.413 7.391 19279 L173N-CA-H 115.202 56.418 7.779 25471 N175N-CA-H 117.369 51.295 7.094 45364 D176N-N175CA-D176H 117.826 51.304 8.119 41374 D176N-CA-H 117.850 52.815 8.117 55063 V177N-D176CA-V177H 127.162 52.872 9.346 18647 V177N-CA-H 127.187 64.161 9.350 33601 S178N-CA-H 118.322 60.316 9.113 34147 T179N-CA-H 111.194 61.152 7.885 38660 L180N-CA-H 121.120 56.367 7.177 51648 G181N-CA-H 103.799 44.124 8.153 53743 Y182N-CA-H 115.195 54.362 6.882 111183 D183N-Y182CA-D183H 118.791 54.353 8.468 39453 D183N-CA-H 118.802 52.872 8.468 98246 L184N-CA-H 124.448 53.082 8.962 70902 T185N-L184CA-T185H 109.779 53.144 7.949 17590 T185N-CA-H 109.771 58.559 7.950 62737 F186N-T185CA-F186H 121.780 58.612 8.124 20013 F186N-CA-H 121.807 57.131 8.127 25829 S187N-CA-H 117.195 57.166 9.059 46443 T188N-S187CA-T188H 114.462 57.100 8.744 15665 T188N-CA-H 114.448 60.653 8.745 37123 E189N-T188CA-E189H 125.674 60.654 8.170 28159 E189N-CA-H 125.705 55.788 8.172 57962 V190N-E189CA-V190H 124.081 55.812 8.920 22731 V190N-CA-H 124.095 60.210 8.916 46246 Q191N-V190CA-Q191H 126.024 60.189 8.473 30438 Q191N-CA-H 126.037 53.510 8.473 52027 E192N-Q191CA-E192H 125.699 53.496 8.236 33695 E192N-CA-H 125.711 54.369 8.237 55124 G194N-CA-H 103.594 44.656 8.492 33586 V195N-G194CA-V195H 121.590 44.670 7.603 15255 V195N-CA-H 121.580 60.837 7.604 65028 C196N-V195CA-C196H 126.860 60.851 8.761 16210 C196N-CA-H 126.870 57.978 8.757 39832 E197N-C196CA-E197H 125.626 58.010 8.759 25540 E197N-CA-H 125.622 53.967 8.759 76807 V198N-E197CA-V198H 123.238 54.009 8.562 34474 V198N-CA-H 123.125 61.988 8.555 62320 R199N-V198CA-R199H 128.234 61.990 8.957 15880 R199N-CA-H 128.222 53.728 8.957 41870 D200N-CA-H 123.543 54.247 8.571 45888 L201N-CA-H 118.605 54.301 8.868 22637 K202N-CA-H 112.994 52.937 7.835 35066 N204N-P203CA-N204H 119.597 63.866 9.087 26174 N204N-CA-H 119.606 53.545 9.088 27043 G205N-CA-H 104.801 48.408 8.251 20206 A206N-G205CA-A206H 120.717 48.294 8.127 13593 A206N-CA-H 120.808 53.314 8.139 24319 N207N-CA-H 111.342 51.712 7.949 17999 I208N-CA-H 123.505 60.424 7.859 24538 L209N-I208CA-L209H 126.318 60.319 7.956 21757 L209N-CA-H 126.289 53.936 7.956 51108 V210N-L209CA-V210H 124.171 53.934 8.297 23189 V210N-CA-H 124.165 61.830 8.300 42654 T211N-CA-H 120.580 58.594 9.664 30806 E212N-CA-H 118.528 58.376 9.007 36245 E213N-CA-H 115.011 57.874 7.941 28959 N214N-CA-H 114.509 51.653 7.368 16915 K215N-CA-H 117.715 59.268 7.728 22495 K216N-CA-H 120.748 59.900 8.465 19859 E217N-CA-H 122.771 58.156 7.634 22427 Y218N-CA-H 119.263 61.413 7.992 15578 V219N-CA-H 118.279 66.034 8.301 14940 H220N-CA-H 117.930 59.278 7.677 16982 L221N-CA-H 117.528 56.733 8.553 20947 V222N-CA-H 122.441 64.649 9.342 14280 C223N-CA-H 120.508 63.160 7.690 12889 G229N-CA-H 110.903 47.769 8.578 17488 I231N-CA-H 106.710 59.062 6.935 13589 R232N-CA-H 121.827 59.076 6.976 16917 Q234N-CA-H 123.494 59.820 9.737 13956 E244N-CA-H 116.245 57.592 7.203 38851 I245N-CA-H 115.337 60.716 7.069 13439 K248N-P247CA-K248H 126.184 62.158 8.354 21490 K248N-CA-H 126.184 59.086 8.353 27808 R249N-CA-H 115.043 57.405 8.713 26747 L250N-R249CA-L250H 117.434 57.394 7.426 15809 L250N-CA-H 117.361 55.499 7.427 44107 S252N-CA-H 110.652 59.772 7.809 35997 I253N-CA-H 114.869 62.150 6.886 23267 F254N-CA-H 121.070 58.269 7.363 26564 T255N-F254CA-T255H 109.322 58.363 8.945 12540 T255N-CA-H 109.293 60.134 8.941 22129 E256N-CA-H 119.642 60.122 10.390 30873 Q257N-CA-H 119.159 58.135 8.064 25284 E258N-CA-H 119.328 57.250 7.363 20123 E260N-CA-H 117.628 58.794 6.822 20092 L261N-CA-H 119.220 56.580 7.047 17229 S264N-CA-H 110.015 58.047 8.162 21463 G265N-CA-H 112.045 45.115 8.089 47495 L266N-G265CA-L266H 126.082 45.128 7.595 74429 L266N-CA-H 126.087 56.032 7.596 176962 ; 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 . aliased 27 ppm . . . . . . 52542 3 2 . . C 13 CA . 'not observed' 30 ppm . . . . . . 52542 3 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 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 . . 52542 3 3 $software_3 . . 52542 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 52542 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HN(CO)CA _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 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 ; Assignment w1 w2 w3 Data Height G67N-E66CA-G67H 110.163 55.689 8.597 190213 Q68N-G67CA-Q68H 119.476 45.214 8.053 170000 L266N-G265CA-L266H 126.086 45.126 7.593 134907 G98N-P97CA-G98H 108.700 62.843 7.974 121928 E66N-E65CA-E66H 122.188 54.315 8.679 100452 D69N-Q68CA-D69H 120.431 54.605 8.247 95102 R100N-D99CA-R100H 117.338 55.305 7.634 90165 K26N-R25CA-K26H 124.341 54.306 8.219 87339 R25N-L24CA-R25H 126.912 54.062 8.707 75407 ?-?-? 112.385 62.799 7.477 51171 L24N-G23CA-L24H 121.551 44.300 7.694 50691 C138N-E137CA-C138H 117.774 54.341 6.823 48532 D183N-Y182CA-D183H 118.804 54.372 8.466 46137 D5N-S4CA-D5H 121.749 58.359 8.533 42446 E197N-C196CA-E197H 125.610 57.939 8.757 41055 E65N-G64CA-E65H 119.387 44.934 7.844 41000 ?-?-? 112.365 62.800 6.861 40621 L135N-R134CA-L135H 120.898 52.671 7.759 39848 Y182N-G181CA-Y182H 115.196 44.143 6.878 38518 ?-?-? 111.386 63.098 6.676 37487 D176N-N175CA-D176H 117.837 51.303 8.115 34954 V198N-E197CA-V198H 123.150 53.974 8.552 33872 D28N-E27CA-D28H 119.890 53.291 8.250 33585 V101N-R100CA-V101H 124.732 53.698 8.316 32908 G3N-P2CA-G3H 109.553 62.657 8.620 32684 V195N-G194CA-V195H 121.560 44.661 7.601 32310 E189N-T188CA-E189H 125.681 60.636 8.171 30191 Q191N-V190CA-Q191H 126.034 60.201 8.470 29624 L184N-D183CA-L184H 124.469 52.884 8.955 29605 T95N-R94CA-T95H 114.120 53.074 8.475 28853 S4N-G3CA-S4H 116.446 44.472 8.365 28744 ?-?-? 111.398 63.115 7.397 26400 G181N-L180CA-G181H 103.840 56.331 8.151 26133 L180N-T179CA-L180H 121.091 61.206 7.176 26129 E192N-Q191CA-E192H 125.742 53.527 8.230 25948 E27N-K26CA-E27H 120.678 56.292 8.018 24767 V190N-E189CA-V190H 124.082 55.796 8.912 24663 M29N-D28CA-M29H 126.532 53.847 9.022 24079 T185N-L184CA-T185H 109.771 53.113 7.946 23827 S96N-T95CA-S96H 119.393 60.573 8.272 23690 ?-?-? 110.890 62.999 7.175 23380 E22N-D21CA-E22H 122.004 53.324 7.266 23201 ?-?-? 111.467 63.299 7.586 22432 L58N-R57CA-L58H 124.523 54.978 8.712 22056 D200N-R199CA-D200H 123.547 53.772 8.571 21645 D99N-G98CA-D99H 119.689 44.129 8.279 21351 T188N-S187CA-T188H 114.482 57.172 8.747 21250 ?-?-? 111.439 63.163 6.849 21201 E18N-L17CA-E18H 117.678 57.134 7.786 21019 L209N-I208CA-L209H 126.289 60.390 7.953 20880 G23N-E22CA-G23H 111.369 58.169 8.751 20825 F140N-Y139CA-F140H 120.495 55.706 7.608 20810 K151N-G150CA-K151H 120.262 45.176 8.157 20476 Y139N-C138CA-Y139H 121.874 55.243 7.576 20270 E137N-L136CA-E137H 121.974 52.319 8.191 20035 A30N-M29CA-A30H 129.877 53.949 8.393 19830 F62N-V61CA-F62H 127.168 60.160 8.593 19597 R199N-V198CA-R199H 128.221 62.058 8.961 19539 R134N-N133CA-R134H 119.409 52.978 8.482 19195 G71N-A70CA-G71H 107.793 54.402 8.644 19190 N175N-E174CA-N175H 117.366 55.977 7.091 18755 G194N-F193CA-G194H 103.617 55.779 8.490 18749 I60N-Y59CA-I60H 124.531 55.419 7.956 18737 V210N-L209CA-V210H 124.144 54.029 8.294 18273 ?-?-? 110.863 62.940 6.720 18253 N204N-P203CA-N204H 119.599 63.853 9.081 18133 S178N-V177CA-S178H 118.344 64.161 9.110 17879 L136N-L135CA-L136H 119.898 53.532 8.416 17649 G265N-S264CA-G265H 112.020 58.031 8.091 17399 R57N-N56CA-R57H 118.627 52.526 7.910 17345 Q257N-E256CA-Q257H 119.184 60.232 8.065 16954 D7N-F6CA-D7H 118.532 59.568 8.164 16907 A70N-D69CA-A70H 127.749 53.346 8.664 16831 C196N-V195CA-C196H 126.826 60.850 8.754 16801 S152N-K151CA-S152H 117.327 54.114 8.398 16729 I208N-N207CA-I208H 123.538 51.723 7.851 16716 L250N-R249CA-L250H 117.403 57.370 7.418 16635 G64N-E63CA-G64H 113.936 57.335 8.976 16605 E212N-T211CA-E212H 118.543 58.583 9.005 16444 D21N-L20CA-D21H 117.207 56.070 7.294 16365 E213N-E212CA-E213H 114.981 58.231 7.939 16237 T179N-S178CA-T179H 111.234 60.390 7.881 15460 V177N-D176CA-V177H 127.259 52.898 9.348 15301 E52N-P51CA-E52H 113.578 65.026 8.012 15241 T156N-Y155CA-T156H 108.391 60.870 6.144 15190 G72N-G71CA-G72H 111.547 46.244 8.248 15021 Y163N-D162CA-Y163H 126.256 52.745 8.873 15009 D162N-E161CA-D162H 118.643 57.411 8.440 14892 M89N-P88CA-M89H 118.158 63.977 8.518 14871 R19N-E18CA-R19H 120.537 58.347 7.762 14867 ?-?-? 120.058 47.822 7.966 14708 Q15N-R14CA-Q15H 119.650 57.421 7.958 14665 E63N-F62CA-E63H 125.334 55.627 8.790 14641 E244N-Y243CA-E244H 116.267 55.034 7.202 14626 F186N-T185CA-F186H 121.805 58.556 8.126 14544 L73N-G72CA-L73H 122.636 46.349 8.065 14361 N133N-D132CA-N133H 119.347 54.103 8.250 14270 K248N-P247CA-K248H 126.180 62.251 8.348 14181 E76N-R75CA-E76H 120.494 59.331 8.237 14044 A91N-Y90CA-A91H 113.659 57.140 7.397 13991 R154N-V153CA-R154H 123.007 61.069 8.978 13989 N214N-E213CA-N214H 114.509 57.817 7.361 13869 V8N-D7CA-V8H 120.055 57.160 7.739 13827 E159N-M158CA-E159H 120.527 55.107 6.655 13816 E161N-S160CA-E161H 119.932 58.493 7.013 13803 H164N-Y163CA-H164H 116.651 62.036 8.579 13736 R94N-F93CA-R94H 120.141 55.780 9.585 13656 R14N-F13CA-R14H 115.826 60.018 8.351 13640 S187N-F186CA-S187H 117.150 57.155 9.057 13445 L20N-R19CA-L20H 118.346 58.481 7.630 13302 D41N-E40CA-D41H 119.990 58.877 8.930 13187 L116N-H115CA-L116H 119.471 60.023 7.597 13143 T211N-V210CA-T211H 120.550 61.716 9.660 13119 S50N-K49CA-S50H 120.870 54.191 9.627 13049 S160N-E159CA-S160H 106.871 59.669 7.516 13047 H32N-V31CA-H32H 127.070 60.471 8.936 12893 K216N-K215CA-K216H 120.724 59.242 8.465 12855 T141N-F140CA-T141H 109.833 54.830 7.578 12854 ?-?-? 110.483 66.531 7.407 12830 V38N-H37CA-V38H 120.343 53.964 8.140 12787 E256N-T255CA-E256H 119.641 60.027 10.398 12763 G205N-N204CA-G205H 104.848 53.623 8.256 12757 S117N-L116CA-S117H 114.982 58.298 7.693 12651 R35N-R34CA-R35H 124.148 53.912 9.275 12647 E16N-Q15CA-E16H 120.256 58.136 8.302 12622 Y103N-T102CA-Y103H 118.373 58.981 8.314 12598 ?-?-? 108.779 62.812 8.017 12588 Y90N-M89CA-Y90H 116.205 57.325 6.999 12437 L221N-H220CA-L221H 117.457 59.279 8.546 12353 G150N-L149CA-G150H 106.852 54.405 7.793 12217 N106N-I105CA-N106H 125.404 62.388 8.638 12195 F6N-D5CA-F6H 120.947 55.123 8.372 12156 T104N-Y103CA-T104H 111.729 56.997 8.853 12095 K49N-R48CA-K49H 118.444 54.187 6.861 11951 E45N-R44CA-E45H 115.255 59.519 8.081 11929 N207N-A206CA-N207H 111.292 53.379 7.953 11828 R142N-T141CA-R142H 120.873 60.461 8.545 11799 ?-?-? 121.167 63.946 8.245 11759 D157N-T156CA-D157H 122.238 62.780 8.110 11691 L172N-Y171CA-L172H 118.196 60.999 7.385 11668 Y12N-K11CA-Y12H 121.410 59.022 7.762 11643 L46N-E45CA-L46H 112.831 57.597 8.041 11639 ?-?-? 110.442 66.586 6.596 11587 I80N-M79CA-I80H 119.606 58.374 8.601 11582 L92N-A91CA-L92H 115.585 52.472 7.717 11549 K55N-M54CA-K55H 117.351 52.701 7.074 11542 ?-?-? 112.409 67.984 7.006 11367 I253N-S252CA-I253H 114.891 59.697 6.880 11364 ?-?-? 126.438 69.873 8.304 11354 ?-?-? 131.176 41.693 7.789 11309 Y166N-F165CA-Y166H 119.790 60.276 8.595 11305 V33N-H32CA-V33H 113.462 55.079 8.335 11194 S252N-I251CA-S252H 110.680 58.811 7.801 11100 ?-?-? 108.313 61.159 8.857 11055 F39N-V38CA-F39H 124.409 67.709 9.530 11036 L74N-L73CA-L74H 120.258 56.890 7.871 10957 G168N-Q167CA-G168H 106.736 58.056 7.335 10874 S109N-S108CA-S109H 117.590 56.894 7.766 10866 R10N-K9CA-R10H 118.768 59.462 8.831 10854 L261N-E260CA-L261H 119.187 58.691 7.046 10797 A206N-G205CA-A206H 120.825 48.413 8.141 10763 K11N-R10CA-K11H 119.313 59.947 7.742 10746 R48N-H47CA-R48H 115.530 59.739 7.858 10720 N114N-P113CA-N114H 114.304 63.625 7.730 10616 E260N-L259CA-E260H 117.648 56.471 6.832 10616 E40N-F39CA-E40H 118.065 62.381 9.119 10494 V61N-I60CA-V61H 127.157 57.832 8.284 10473 ?-?-? 119.156 61.112 9.141 10437 F93N-L92CA-F93H 112.774 55.876 7.677 10327 K215N-N214CA-K215H 117.694 51.669 7.727 10260 H220N-V219CA-H220H 117.956 66.265 7.684 10231 E174N-L173CA-E174H 115.412 56.441 7.683 10181 N87N-F86CA-N87H 123.734 56.143 7.852 10092 M79N-Y78CA-M79H 119.278 62.352 7.949 10091 E217N-K216CA-E217H 122.803 59.917 7.630 10088 K9N-V8CA-K9H 120.981 65.628 7.956 10087 T255N-F254CA-T255H 109.371 58.106 8.937 10022 E53N-E52CA-E53H 120.677 60.037 7.795 9857 F86N-M85CA-F86H 113.852 57.610 6.383 9846 Y171N-V170CA-Y171H 117.972 65.711 7.575 9769 T102N-V101CA-T102H 117.578 63.219 7.326 9639 Q167N-Y166CA-Q167H 116.996 60.912 8.410 9632 S108N-P107CA-S108H 112.231 63.767 7.280 9572 L173N-L172CA-L173H 115.230 56.425 7.783 9557 D132N-Y131CA-D132H 119.222 62.295 9.020 9427 ?-?-? 118.707 57.896 7.764 9421 W77N-E76CA-W77H 120.772 59.303 8.968 9416 R232N-I231CA-R232H 121.821 58.938 6.964 9266 ?-?-? 121.410 59.763 7.941 9260 ?-?-? 113.006 57.215 8.053 9253 N56N-K55CA-N56H 115.570 56.412 7.175 9252 R75N-L74CA-R75H 117.297 57.328 7.803 9242 ?-?-? 116.040 60.889 7.714 9099 K202N-L201CA-K202H 113.023 54.281 7.844 9032 I105N-T104CA-I105H 124.513 57.889 8.168 8997 H115N-N114CA-H115H 119.200 51.975 8.490 8997 Y78N-W77CA-Y78H 117.042 62.745 8.663 8931 F165N-H164CA-F165H 122.536 59.105 7.897 8813 S264N-I263CA-S264H 109.984 63.781 8.160 8722 H37N-D36CA-H37H 119.139 53.385 7.942 8663 I263N-L262CA-I263H 114.374 56.490 7.683 8615 ?-?-? 120.874 57.512 8.240 8534 R44N-Y43CA-R44H 122.164 60.200 8.117 8238 E84N-R83CA-E84H 118.824 57.769 8.558 8036 Q234N-K233CA-Q234H 123.456 59.085 9.726 7992 M54N-E53CA-M54H 113.043 57.842 7.374 7963 Y155N-R154CA-Y155H 121.969 53.448 9.481 7855 R83N-S82CA-R83H 118.475 60.653 7.117 7842 D36N-R35CA-D36H 112.784 59.299 8.625 7759 I245N-E244CA-I245H 115.349 57.577 7.069 7746 C223N-V222CA-C223H 120.448 64.695 7.692 7549 V219N-Y218CA-V219H 118.328 61.437 8.281 7496 R249N-K248CA-R249H 114.941 59.126 8.720 7403 F254N-I253CA-F254H 121.088 62.065 7.370 7117 M85N-E84CA-M85H 114.643 57.934 7.698 6675 V222N-L221CA-V222H 122.448 56.823 9.325 6067 ?-?-? 122.523 62.063 9.490 5474 L169N-G168CA-L169H 122.623 45.874 7.375 2804 ?-?-? 118.776 54.092 8.136 -8967 ; 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 . aliased 27 ppm . . . . . . 52542 4 2 . . C 13 CA . 'not observed' 30 ppm . . . . . . 52542 4 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 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 . . 52542 4 3 $software_3 . . 52542 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 52542 _Spectral_peak_list.ID 5 _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 5 _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 A91N-CB-H 113.650 17.011 7.392 N207N-A206CB-N207H 111.374 17.065 7.954 A206N-CB-H 120.825 17.137 8.132 A70N-CB-H 127.789 17.621 8.666 ?-?-? 107.559 17.970 8.961 ?-?-? 114.297 18.049 8.252 A30N-CB-H 129.924 18.372 8.395 ?-?-? 130.559 22.241 7.359 ?-?-? 120.090 23.206 8.228 ?-?-? 119.861 23.206 8.244 ?-?-? 120.145 23.252 8.258 ?-?-? 110.658 24.674 6.727 ?-?-? 110.524 24.696 6.745 ?-?-? 111.891 25.851 7.377 ?-?-? 111.826 26.060 7.358 ?-?-? 111.747 26.065 7.334 ?-?-? 118.414 26.066 6.808 H47N-CB-H 119.903 26.087 8.614 ?-?-? 111.794 26.125 7.440 E137N-CB-H 121.992 26.875 8.188 E197N-C196CB-E197H 125.609 26.892 8.760 C138N-E137CB-C138H 117.718 26.910 6.819 C196N-CB-H 126.868 26.934 8.763 R14N-CB-H 115.864 26.941 8.353 ?-?-? 123.877 27.023 10.277 Q167N-CB-H 116.969 27.187 8.398 Q257N-CB-H 119.218 27.195 8.060 ?-?-? 125.740 27.369 7.350 Q15N-CB-H 119.600 27.380 7.954 E159N-CB-H 120.533 27.417 6.649 Q234N-CB-H 123.482 27.449 9.723 E52N-CB-H 113.544 27.528 8.012 E260N-CB-H 117.628 27.783 6.827 R48N-CB-H 115.572 27.846 7.843 R249N-CB-H 114.997 27.872 8.706 ?-?-? 119.504 27.874 10.397 E18N-CB-H 117.637 27.886 7.786 H32N-CB-H 127.043 27.963 8.924 R25N-CB-H 126.928 27.965 8.706 K26N-R25CB-K26H 124.315 27.971 8.218 E217N-CB-H 122.765 27.991 7.628 E22N-CB-H 121.995 28.056 7.269 G23N-E22CB-G23H 111.303 28.176 8.755 Q191N-CB-H 126.010 28.266 8.470 E192N-Q191CB-E192H 125.719 28.276 8.230 R44N-CB-H 122.177 28.461 8.109 ?-?-? 120.342 28.509 8.207 R142N-CB-H 120.889 28.512 8.547 E258N-CB-H 119.274 28.547 7.369 R75N-CB-H 117.355 28.636 7.797 R10N-CB-H 118.729 28.667 8.834 H164N-CB-H 116.577 28.670 8.599 E16N-CB-H 120.286 28.675 8.306 E40N-CB-H 118.051 28.716 9.122 E213N-CB-H 115.000 28.745 7.940 H37N-CB-H 118.869 28.764 7.926 R19N-CB-H 120.572 28.829 7.766 G64N-E63CB-G64H 113.883 28.845 8.973 ?-?-? 112.315 28.962 6.865 E63N-CB-H 125.393 28.970 8.793 V222N-CB-H 122.413 29.027 9.327 ?-?-? 120.744 29.074 8.976 R35N-CB-H 124.162 29.096 9.271 D69N-Q68CB-D69H 120.377 29.096 8.243 E53N-CB-H 120.664 29.112 7.784 R57N-CB-H 118.677 29.120 7.913 ?-?-? 112.373 29.194 7.476 Q68N-CB-H 119.484 29.232 8.052 R83N-CB-H 118.380 29.299 7.120 ?-?-? 129.111 29.317 10.092 ?-?-? 122.563 29.386 9.320 Y139N-C138CB-Y139H 121.812 29.506 7.577 ?-?-? 118.460 29.636 7.109 E174N-CB-H 115.451 29.639 7.689 E212N-CB-H 118.456 29.646 9.008 E84N-CB-H 118.864 29.659 8.554 C138N-CB-H 117.779 29.678 6.826 V210N-CB-H 124.171 29.689 8.303 G67N-E66CB-G67H 110.101 29.691 8.597 E66N-CB-H 122.188 29.746 8.677 E244N-CB-H 116.212 29.766 7.201 E189N-CB-H 125.756 29.818 8.170 V190N-E189CB-V190H 124.063 29.864 8.916 R35N-R34CB-R35H 124.162 29.873 9.271 V101N-CB-H 124.720 29.882 8.313 ?-?-? 118.713 29.930 7.746 E65N-CB-H 119.343 29.954 7.848 N204N-P203CB-N204H 119.548 30.000 9.085 ?-?-? 117.821 30.059 7.679 K216N-CB-H 120.727 30.097 8.473 V198N-CB-H 123.114 30.129 8.552 R100N-CB-H 117.362 30.132 7.634 K55N-CB-H 117.383 30.132 7.081 ?-?-? 128.284 30.252 8.250 V170N-CB-H 118.841 30.321 7.776 V38N-CB-H 120.470 30.382 8.158 V177N-CB-H 127.242 30.383 9.348 S50N-K49CB-S50H 120.912 30.440 9.624 R134N-CB-H 119.414 30.504 8.483 H115N-CB-H 119.256 30.504 8.491 L135N-R134CB-L135H 120.873 30.513 7.760 E161N-CB-H 119.941 30.642 7.008 K215N-CB-H 117.725 30.653 7.709 R249N-K248CB-R249H 115.054 30.672 8.708 V8N-CB-H 119.981 30.690 7.748 K248N-CB-H 126.145 30.697 8.339 E192N-CB-H 125.736 30.780 8.233 K202N-CB-H 112.967 30.813 7.832 K49N-CB-H 118.416 30.822 6.864 M89N-CB-H 118.105 30.829 8.515 G98N-P97CB-G98H 108.643 31.031 7.974 M85N-CB-H 114.650 31.120 7.695 E45N-CB-H 115.170 31.125 8.087 N114N-P113CB-N114H 114.272 31.136 7.721 K11N-CB-H 119.253 31.139 7.741 G3N-P2CB-G3H 109.429 31.141 8.615 D200N-R199CB-D200H 123.499 31.495 8.568 K248N-P247CB-K248H 126.186 31.537 8.351 R199N-CB-H 128.244 31.614 8.956 F62N-V61CB-F62H 127.222 31.996 8.596 D28N-E27CB-D28H 119.904 32.019 8.250 H32N-V31CB-H32H 127.014 32.049 8.927 E27N-CB-H 120.702 32.242 8.019 R94N-CB-H 120.115 32.328 9.576 E197N-CB-H 125.613 32.348 8.754 V198N-E197CB-V198H 123.127 32.452 8.546 C196N-V195CB-C196H 126.816 32.480 8.750 T95N-R94CB-T95H 114.089 32.496 8.474 V195N-CB-H 121.587 32.527 7.604 R154N-CB-H 123.032 32.958 8.972 K9N-CB-H 120.996 32.992 7.930 K26N-CB-H 124.335 33.014 8.219 K151N-CB-H 120.291 33.069 8.153 S152N-K151CB-S152H 117.295 33.096 8.393 I60N-CB-H 124.540 34.374 7.955 V190N-CB-H 124.095 34.457 8.914 Q191N-V190CB-Q191H 126.014 34.528 8.468 V33N-CB-H 113.419 34.984 8.338 ?-?-? 120.640 35.156 7.840 A30N-M29CB-A30H 129.797 35.794 8.400 M29N-CB-H 126.555 35.836 9.020 F186N-CB-H 121.923 35.889 8.118 Y218N-CB-H 119.247 36.166 7.982 N133N-CB-H 119.297 36.279 8.249 I253N-CB-H 114.863 36.298 6.876 Y118N-CB-H 121.319 36.716 8.076 ?-?-? 119.736 36.730 8.596 ?-?-? 123.668 36.844 9.673 Y12N-CB-H 121.368 36.930 7.758 F86N-CB-H 113.824 36.964 6.388 Y90N-CB-H 116.254 37.161 6.990 Y171N-CB-H 118.064 37.345 7.587 ?-?-? 121.420 37.360 7.931 I105N-CB-H 124.474 37.552 8.146 I231N-CB-H 106.626 37.605 6.931 Y163N-CB-H 126.238 37.758 8.876 F62N-CB-H 127.250 37.780 8.590 N204N-CB-H 119.656 37.828 9.078 ?-?-? 119.662 37.841 8.601 E63N-F62CB-E63H 125.380 37.844 8.784 Y139N-CB-H 121.918 37.866 7.575 D183N-Y182CB-D183H 118.815 37.887 8.469 N106N-CB-H 125.397 37.958 8.645 Y182N-CB-H 115.181 37.991 6.881 I60N-Y59CB-I60H 124.536 38.080 7.959 L116N-CB-H 119.329 38.118 7.603 F6N-CB-H 120.982 38.134 8.359 N114N-CB-H 114.325 38.236 7.725 ?-?-? 114.821 38.288 7.693 N87N-CB-H 123.690 38.340 7.854 I208N-CB-H 123.461 38.535 7.850 F39N-CB-H 124.450 38.543 9.527 L209N-I208CB-L209H 126.231 38.639 7.956 F165N-CB-H 122.566 38.667 7.891 R57N-N56CB-R57H 118.681 38.714 7.906 N214N-CB-H 114.458 38.754 7.357 D41N-CB-H 119.948 38.790 8.930 N56N-CB-H 115.518 38.928 7.176 N207N-CB-H 111.250 38.974 7.952 ?-?-? 111.780 38.984 7.424 L169N-CB-H 122.614 39.147 7.368 D132N-CB-H 119.162 39.347 9.007 D157N-CB-H 122.241 39.540 8.102 F254N-CB-H 121.132 39.554 7.349 F13N-CB-H 120.229 39.574 8.964 D5N-CB-H 121.761 39.605 8.532 D7N-CB-H 118.492 39.647 8.174 R100N-D99CB-R100H 117.348 39.706 7.629 D99N-CB-H 119.716 39.706 8.292 ?-?-? 121.770 39.847 8.511 L58N-CB-H 124.517 39.950 8.715 D162N-CB-H 118.790 39.965 8.441 L261N-CB-H 119.250 40.105 7.045 L20N-CB-H 118.302 40.105 7.636 F140N-CB-H 120.521 40.135 7.606 ?-?-? 117.177 40.159 7.295 D28N-CB-H 119.924 40.173 8.250 T141N-F140CB-T141H 109.827 40.184 7.566 M29N-D28CB-M29H 126.620 40.227 9.022 L173N-CB-H 115.121 40.259 7.778 D200N-CB-H 123.553 40.399 8.569 L92N-CB-H 115.562 40.518 7.710 L74N-CB-H 120.261 40.525 7.868 L73N-CB-H 122.638 40.590 8.063 L172N-CB-H 118.221 40.590 7.386 A70N-D69CB-A70H 127.865 40.593 8.676 G181N-L180CB-G181H 103.778 40.599 8.147 ?-?-? 121.154 40.611 8.735 L180N-CB-H 121.100 40.631 7.175 D69N-CB-H 120.391 40.870 8.246 D176N-CB-H 117.816 40.964 8.116 R25N-L24CB-R25H 126.954 41.036 8.705 N175N-CB-H 117.339 41.045 7.091 ?-?-? 117.402 41.061 6.680 V177N-D176CB-V177H 127.229 41.063 9.350 L24N-CB-H 121.550 41.088 7.692 L250N-CB-H 117.373 41.169 7.421 D183N-CB-H 118.819 41.408 8.466 L184N-D183CB-L184H 124.449 41.440 8.960 Y103N-CB-H 118.255 41.472 8.320 V210N-L209CB-V210H 124.190 41.660 8.304 L209N-CB-H 126.346 41.674 7.953 L135N-CB-H 120.889 41.873 7.759 L136N-L135CB-L136H 119.895 41.932 8.423 ?-?-? 116.772 42.321 8.266 L266N-CB-H 126.132 42.328 7.592 L221N-CB-H 117.609 42.382 8.541 L184N-CB-H 124.465 43.274 8.957 L46N-CB-H 112.826 43.426 8.043 T185N-L184CB-T185H 109.737 43.476 7.949 L136N-CB-H 119.920 43.875 8.418 E137N-L136CB-E137H 121.922 43.885 8.183 F93N-CB-H 112.767 43.939 7.679 G181N-CA-H 103.781 44.103 8.148 G98N-CA-H 108.629 44.155 7.973 G23N-CA-H 111.314 44.323 8.756 G3N-CA-H 109.483 44.406 8.617 ?-?-? 108.811 44.611 8.780 G194N-CA-H 103.560 44.648 8.493 ?-?-? 120.308 44.784 9.780 G64N-CA-H 113.981 44.842 8.976 G265N-CA-H 112.007 45.128 8.083 L266N-G265CA-L266H 126.132 45.133 7.594 G150N-CA-H 106.738 45.174 7.799 G67N-CA-H 110.091 45.198 8.597 Q68N-G67CA-Q68H 119.496 45.295 8.054 G168N-CA-H 106.711 46.127 7.341 G72N-CA-H 111.545 46.184 8.245 G71N-CA-H 107.687 46.242 8.637 ?-?-? 111.015 47.651 8.580 ?-?-? 112.604 47.707 8.200 G205N-CA-H 104.715 48.357 8.246 ?-?-? 122.230 48.569 8.094 ?-?-? 120.263 51.751 8.445 ?-?-? 106.899 52.773 8.275 ?-?-? 117.236 54.643 8.158 ?-?-? 119.209 55.140 8.450 ?-?-? 115.134 56.256 7.916 ?-?-? 129.098 58.343 7.813 ?-?-? 111.703 59.302 7.326 ?-?-? 129.952 60.581 6.603 S108N-CB-H 112.166 61.190 7.289 ?-?-? 108.407 61.590 7.232 S117N-CB-H 114.895 61.897 7.695 S50N-CB-H 120.899 62.174 9.623 S178N-CB-H 118.285 62.380 9.113 S82N-CB-H 114.154 62.650 7.618 E161N-S160CB-E161H 119.896 62.677 7.014 S160N-CB-H 106.913 62.707 7.509 S252N-CB-H 110.570 62.759 7.799 S152N-CB-H 117.264 62.891 8.398 D5N-S4CB-D5H 121.752 62.899 8.531 V153N-S152CB-V153H 119.926 62.920 8.502 S4N-CB-H 116.378 63.213 8.356 S96N-CB-H 119.312 63.516 8.274 ?-?-? 123.734 63.997 7.408 ?-?-? 114.929 64.847 8.232 ?-?-? 127.230 64.897 8.768 S187N-CB-H 117.152 64.902 9.058 S264N-CB-H 109.995 65.482 8.153 ?-?-? 124.316 65.860 7.366 T156N-CB-H 108.394 66.616 6.138 ?-?-? 119.486 66.764 7.947 ?-?-? 124.089 68.210 6.623 ?-?-? 130.569 68.224 7.588 T179N-CB-H 111.171 69.166 7.880 S96N-T95CB-S96H 119.406 69.194 8.263 T95N-CB-H 114.105 69.250 8.473 T188N-CB-H 114.441 69.273 8.736 T141N-CB-H 109.857 69.294 7.566 T104N-CB-H 111.680 69.672 8.853 ?-?-? 116.998 69.693 8.112 T255N-CB-H 109.221 70.078 8.934 T102N-CB-H 117.646 71.545 7.333 T185N-CB-H 109.681 71.954 7.946 T211N-CB-H 120.570 72.262 9.661 E212N-T211CB-E212H 118.621 72.292 9.017 ?-?-? 110.851 73.407 7.350 ?-?-? 122.385 73.718 8.451 ; 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 . aliased 27 ppm . . . . . . 52542 5 2 . . C 13 CA|CB . 'not observed' 60 ppm . . . . . . 52542 5 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 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 . . 52542 5 3 $software_3 . . 52542 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 52542 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name HN(CO)CACB _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 HN(CO)CACB' _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 Data Height ?-?-? 111.942 11.896 8.603 -15762 ?-?-? 108.907 15.164 8.972 -15397 ?-?-? 123.113 15.736 7.372 15557 L92N-A91CB-L92H 115.599 16.854 7.713 11391 ?-?-? 124.575 16.958 8.259 15589 G71N-A70CB-G71H 107.829 17.488 8.632 15104 ?-?-? 115.780 19.064 7.474 -17230 ?-?-? 110.265 19.260 7.419 15249 ?-?-? 117.691 21.966 7.407 -15195 ?-?-? 119.883 23.666 7.456 -14852 ?-?-? 121.370 25.585 7.946 11789 R48N-H47CB-R48H 115.566 26.036 7.847 13330 ?-?-? 118.824 26.225 7.744 9181 C138N-E137CB-C138H 117.739 26.743 6.828 46139 E197N-C196CB-E197H 125.623 26.872 8.759 37354 ?-?-? 119.867 26.968 8.620 10610 ?-?-? 111.389 26.999 7.396 40131 ?-?-? 125.609 27.002 7.393 -18708 E258N-Q257CB-E258H 119.379 27.017 7.368 13591 ?-?-? 111.426 27.018 6.680 36695 ?-?-? 129.086 27.025 8.965 -15259 Q15N-R14CB-Q15H 119.540 27.036 7.947 9446 S160N-E159CB-S160H 106.879 27.149 7.514 11181 ?-?-? 111.333 27.235 6.850 29932 K55N-M54CB-K55H 117.530 27.378 7.093 11536 ?-?-? 111.482 27.436 7.588 18229 E16N-Q15CB-E16H 120.257 27.537 8.303 14662 E53N-E52CB-E53H 120.631 27.553 7.778 19262 R19N-E18CB-R19H 120.592 27.599 7.757 17818 L250N-R249CB-L250H 117.349 27.695 7.421 19075 K26N-R25CB-K26H 124.337 27.821 8.221 89366 K49N-R48CB-K49H 118.431 28.057 6.864 18010 Y218N-E217CB-Y218H 119.241 28.065 7.988 12905 ?-?-? 110.841 28.080 6.721 15583 V33N-H32CB-V33H 113.462 28.081 8.343 12596 E45N-R44CB-E45H 115.327 28.109 8.076 14318 ?-?-? 110.892 28.124 7.178 27972 G23N-E22CB-G23H 111.416 28.155 8.752 24258 E192N-Q191CB-E192H 125.780 28.160 8.233 39530 L261N-E260CB-L261H 119.184 28.180 7.051 11348 K11N-R10CB-K11H 119.260 28.679 7.733 12594 L20N-R19CB-L20H 118.456 28.771 7.636 12137 N214N-E213CB-N214H 114.348 28.836 7.369 12748 D41N-E40CB-D41H 120.002 28.863 8.942 15252 L58N-R57CB-L58H 124.526 28.973 8.715 24138 D36N-R35CB-D36H 112.838 29.005 8.617 13296 ?-?-? 113.926 29.055 8.973 16717 ?-?-? 112.366 29.074 7.480 56045 D69N-Q68CB-D69H 120.423 29.095 8.247 93605 ?-?-? 112.327 29.114 6.863 52528 M54N-E53CB-M54H 112.963 29.273 7.372 12852 E213N-E212CB-E213H 115.009 29.293 7.941 22335 ?-?-? 117.702 29.325 7.476 15209 E84N-R83CB-E84H 118.899 29.359 8.554 10411 Y139N-C138CB-Y139H 121.825 29.465 7.568 23983 G67N-E66CB-G67H 110.138 29.545 8.597 173626 N175N-E174CB-N175H 117.322 29.612 7.097 18663 I245N-E244CB-I245H 115.372 29.657 7.073 7071 ?-?-? 126.447 29.688 8.713 -9477 T211N-V210CB-T211H 120.550 29.726 9.655 9670 ?-?-? 109.781 29.807 7.454 15175 V190N-E189CB-V190H 124.103 29.822 8.915 28042 N204N-P203CB-N204H 119.634 29.849 9.088 22055 R35N-R34CB-R35H 124.138 29.881 9.272 11610 E66N-E65CB-E66H 122.180 29.894 8.678 108038 R199N-V198CB-R199H 128.198 29.899 8.951 18040 E217N-K216CB-E217H 122.771 29.912 7.629 11867 V101N-R100CB-V101H 124.732 30.064 8.315 31845 ?-?-? 122.636 30.139 7.620 11398 N56N-K55CB-N56H 115.516 30.166 7.179 17660 E52N-P51CB-E52H 113.570 30.169 8.015 17574 ?-?-? 115.985 30.222 7.701 10520 S178N-V177CB-S178H 118.338 30.335 9.104 22837 F39N-V38CB-F39H 124.318 30.373 9.519 13148 L135N-R134CB-L135H 120.901 30.405 7.760 40219 L116N-H115CB-L116H 119.430 30.411 7.591 20393 D162N-E161CB-D162H 118.618 30.489 8.440 16843 R249N-K248CB-R249H 115.080 30.519 8.711 9452 K216N-K215CB-K216H 120.725 30.547 8.469 11954 ?-?-? 120.718 30.594 9.626 10920 M89N-P88CB-M89H 118.121 30.621 8.515 18034 G3N-P2CB-G3H 109.573 30.789 8.618 33389 N114N-P113CB-N114H 114.418 30.829 7.736 13510 Y90N-M89CB-Y90H 116.279 30.862 7.007 11306 L46N-E45CB-L46H 112.819 30.872 8.049 13569 G98N-P97CB-G98H 108.680 30.984 7.974 125042 S108N-P107CB-S108H 112.135 30.986 7.304 17468 Y12N-K11CB-Y12H 121.504 31.078 7.769 9596 R154N-V153CB-R154H 123.037 31.321 8.978 15819 ?-?-? 123.694 31.428 8.147 11996 D200N-R199CB-D200H 123.559 31.453 8.570 25676 K248N-P247CB-K248H 126.237 31.600 8.348 18356 F62N-V61CB-F62H 127.186 31.780 8.598 14896 H32N-V31CB-H32H 127.046 32.053 8.930 22460 D28N-E27CB-D28H 119.909 32.111 8.251 46099 T95N-R94CB-T95H 114.120 32.244 8.474 30784 V198N-E197CB-V198H 123.118 32.274 8.554 41385 C196N-V195CB-C196H 126.887 32.475 8.748 17140 R10N-K9CB-R10H 118.754 32.688 8.822 15765 S152N-K151CB-S152H 117.283 32.718 8.394 19240 E27N-K26CB-E27H 120.704 32.815 8.021 30115 ?-?-? 125.402 33.753 6.822 16125 ?-?-? 119.673 34.319 8.587 12104 Q191N-V190CB-Q191H 126.052 34.404 8.472 32200 G194N-F193CB-G194H 103.666 34.906 8.481 15479 R44N-Y43CB-R44H 122.157 35.343 8.115 7404 ?-?-? 110.050 35.410 8.599 -15024 A30N-M29CB-A30H 129.882 35.586 8.399 23881 S187N-F186CB-S187H 117.230 35.977 9.058 13196 T156N-Y155CB-T156H 108.318 35.992 6.157 12768 E244N-Y243CB-E244H 116.245 36.038 7.213 10517 R134N-N133CB-R134H 119.256 36.166 8.497 14951 R134N-N133CB-R134H 119.406 36.354 8.485 20779 L172N-Y171CB-L172H 118.141 36.816 7.387 13939 N87N-F86CB-N87H 123.774 36.861 7.859 10625 A91N-Y90CB-A91H 113.606 36.962 7.402 10990 F13N-Y12CB-F13H 120.295 37.154 8.976 10131 S264N-I263CB-S264H 110.007 37.654 8.148 12634 E63N-F62CB-E63H 125.412 37.679 8.784 14171 F140N-Y139CB-F140H 120.500 37.693 7.610 24961 H164N-Y163CB-H164H 116.651 37.792 8.591 6779 ?-?-? 122.008 37.807 8.065 7442 S117N-L116CB-S117H 114.960 37.807 7.694 10770 G205N-N204CB-G205H 104.676 37.813 8.248 16310 I60N-Y59CB-I60H 124.564 37.815 7.960 24430 D183N-Y182CB-D183H 118.823 37.817 8.465 39159 D132N-Y131CB-D132H 119.158 37.845 9.013 12117 D7N-F6CB-D7H 118.559 37.922 8.167 15305 H115N-N114CB-H115H 119.196 38.118 8.496 9533 L209N-I208CB-L209H 126.292 38.309 7.948 21434 S252N-I251CB-S252H 110.686 38.358 7.807 17269 ?-?-? 122.013 38.368 8.076 10663 ?-?-? 116.484 38.433 8.600 9790 E40N-F39CB-E40H 118.090 38.604 9.122 11657 R57N-N56CB-R57H 118.679 38.799 7.915 17843 K215N-N214CB-K215H 117.711 38.859 7.728 11682 I208N-N207CB-I208H 123.514 38.912 7.851 17389 T255N-F254CB-T255H 109.421 39.344 8.938 9771 F6N-D5CB-F6H 120.965 39.387 8.363 12123 N133N-D132CB-N133H 119.265 39.494 8.248 19046 R14N-F13CB-R14H 115.795 39.511 8.351 13322 V8N-D7CB-V8H 120.019 39.594 7.747 11994 R100N-D99CB-R100H 117.339 39.797 7.635 86933 E22N-D21CB-E22H 122.033 39.934 7.277 22277 E260N-L259CB-E260H 117.572 39.976 6.822 11468 D21N-L20CB-D21H 117.215 40.037 7.290 19273 M29N-D28CB-M29H 126.505 40.039 9.022 26913 E18N-L17CB-E18H 117.693 40.089 7.789 19674 T141N-F140CB-T141H 109.921 40.135 7.569 14159 R75N-L74CB-R75H 117.499 40.428 7.801 17601 L74N-L73CB-L74H 120.292 40.439 7.870 14517 ?-?-? 120.097 40.488 7.965 19726 L173N-L172CB-L173H 115.229 40.489 7.783 12421 G181N-L180CB-G181H 103.795 40.590 8.152 29617 F93N-L92CB-F93H 112.829 40.705 7.681 13421 L201N-D200CB-L201H 118.583 40.735 8.880 15441 V177N-D176CB-V177H 127.226 40.907 9.350 16602 A70N-D69CB-A70H 127.789 40.923 8.684 16161 D176N-N175CB-D176H 117.845 40.992 8.116 34738 R25N-L24CB-R25H 126.901 41.030 8.705 86307 L184N-D183CB-L184H 124.454 41.300 8.960 36687 G150N-L149CB-G150H 106.768 41.537 7.800 18799 V210N-L209CB-V210H 124.169 41.642 8.300 23581 T104N-Y103CB-T104H 111.736 41.678 8.865 11584 K202N-L201CB-K202H 113.040 41.715 7.840 14636 L136N-L135CB-L136H 119.893 41.865 8.411 20815 T185N-L184CB-T185H 109.727 43.170 7.947 24485 E137N-L136CB-E137H 121.961 43.810 8.198 22615 ?-?-? 126.911 43.869 9.712 16624 R94N-F93CB-R94H 120.248 43.916 9.593 13797 Y182N-G181CA-Y182H 115.207 43.962 6.883 -45191 D99N-G98CA-D99H 119.714 44.073 8.287 -25582 L24N-G23CA-L24H 121.554 44.115 7.696 -60435 S4N-G3CA-S4H 116.426 44.404 8.364 -37033 V195N-G194CA-V195H 121.566 44.549 7.605 -41494 E65N-G64CA-E65H 119.394 44.836 7.849 -53368 K151N-G150CA-K151H 120.250 45.003 8.155 -26425 L266N-G265CA-L266H 126.089 45.011 7.594 -174950 Q68N-G67CA-Q68H 119.480 45.077 8.054 -200927 ?-?-? 130.963 45.626 7.606 14885 ?-?-? 129.030 45.754 7.685 -14939 L169N-G168CA-L169H 122.606 45.987 7.377 -13130 L73N-G72CA-L73H 122.630 46.055 8.069 -19521 G72N-G71CA-G72H 111.541 46.120 8.250 -31452 A206N-G205CA-A206H 120.910 48.286 8.142 -21168 ?-?-? 117.090 49.559 10.422 15142 ?-?-? 114.516 51.173 7.566 16168 G67N-E66CA-G67H 110.093 55.380 8.596 -20644 ?-?-? 122.005 56.820 8.098 -10628 ?-?-? 128.254 57.332 7.938 14994 F86N-M85CA-F86H 113.825 57.432 6.395 -11322 ?-?-? 127.961 61.265 7.313 -16217 Y118N-S117CB-Y118H 121.310 61.822 8.080 10811 ?-?-? 120.728 61.857 8.950 11960 T179N-S178CB-T179H 111.141 62.380 7.876 14410 R83N-S82CB-R83H 118.380 62.507 7.120 14156 I253N-S252CB-I253H 114.926 62.516 6.880 13987 E161N-S160CB-E161H 119.989 62.572 7.015 20607 G98N-P97CA-G98H 108.732 62.861 7.975 -20355 D5N-S4CB-D5H 121.774 63.062 8.533 38174 ?-?-? 111.768 63.091 7.555 -14761 V153N-S152CB-V153H 119.955 63.247 8.500 9656 ?-?-? 120.064 64.154 10.103 -15505 T188N-S187CB-T188H 114.363 65.040 8.743 12163 G265N-S264CB-G265H 112.091 65.321 8.085 21888 D157N-T156CB-D157H 122.203 66.376 8.096 12123 ?-?-? 108.261 67.227 9.547 -15152 ?-?-? 113.097 67.499 7.855 9371 ?-?-? 123.482 68.114 9.527 14772 L180N-T179CB-L180H 121.131 69.067 7.190 22066 S96N-T95CB-S96H 119.415 69.235 8.271 26727 R142N-T141CB-R142H 120.917 69.319 8.540 13047 E189N-T188CB-E189H 125.683 69.365 8.170 23397 I105N-T104CB-I105H 124.368 69.540 8.144 10678 E256N-T255CB-E256H 119.610 70.173 10.384 11328 Y103N-T102CB-Y103H 118.248 71.403 8.310 12177 ?-?-? 123.106 71.531 6.774 16372 F186N-T185CB-F186H 121.837 71.801 8.130 ?-?-? 111.505 75.501 7.620 15118 ?-?-? 110.875 76.993 8.258 15268 ; 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 . aliased 27 ppm . . . . . . 52542 6 2 . . C 13 CA|CB . 'not observed' 71.4 ppm . . . . . . 52542 6 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 6 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 . . 52542 6 3 $software_3 . . 52542 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 52542 _Spectral_peak_list.ID 7 _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 7 _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 ?-?-? 122.137 177.943 8.114 ?-?-? 117.222 178.437 8.129 ?-?-? 118.713 178.857 7.749 ?-?-? 113.617 176.018 8.811 ?-?-? 114.110 177.732 7.305 ?-?-? 116.564 177.949 7.398 ?-?-? 121.404 174.344 7.933 ?-?-? 118.359 175.141 6.793 ?-?-? 123.955 173.817 7.374 ?-?-? 119.516 178.329 7.694 ?-?-? 116.065 178.495 7.724 ?-?-? 119.779 175.486 10.363 ?-?-? 119.472 170.864 8.231 ?-?-? 111.360 179.745 6.854 ?-?-? 111.329 180.562 6.844 ?-?-? 114.989 175.500 7.443 ?-?-? 114.946 175.462 7.425 ?-?-? 114.918 175.479 7.321 ?-?-? 112.327 180.356 7.476 ?-?-? 111.312 180.127 6.674 ?-?-? 111.418 180.138 7.395 ?-?-? 111.363 180.589 7.585 ?-?-? 112.288 180.343 6.858 G3N-P2C-G3H 109.517 177.340 8.622 S4N-G3C-S4H 116.417 174.541 8.362 D5N-S4C-D5H 121.704 174.851 8.532 F6N-D5C-F6H 120.965 177.688 8.364 D7N-F6C-D7H 118.550 176.449 8.167 V8N-D7C-V8H 120.011 178.971 7.742 K9N-V8C-K9H 120.963 179.137 7.934 R10N-K9C-R10H 118.765 178.514 8.829 K11N-R10C-K11H 119.239 177.991 7.744 Y12N-K11C-Y12H 121.384 178.929 7.759 F13N-Y12C-F13H 120.234 176.251 8.958 R14N-F13C-R14H 115.933 176.308 8.343 Q15N-R14C-Q15H 119.590 178.829 7.954 E16N-Q15C-E16H 120.217 179.194 8.303 E18N-L17C-E18H 117.634 179.441 7.785 R19N-E18C-R19H 120.517 179.956 7.762 L20N-R19C-L20H 118.336 179.620 7.631 D21N-L20C-D21H 117.187 177.958 7.293 E22N-D21C-E22H 121.958 176.682 7.268 G23N-E22C-G23H 111.357 177.382 8.751 L24N-G23C-L24H 121.544 174.212 7.692 R25N-L24C-R25H 126.917 176.776 8.703 K26N-R25C-K26H 124.325 175.001 8.217 E27N-K26C-E27H 120.673 175.949 8.016 D28N-E27C-D28H 119.932 174.744 8.248 M29N-D28C-M29H 126.522 175.470 9.017 A30N-M29C-A30H 129.873 172.750 8.394 H32N-V31C-H32H 127.028 173.496 8.927 V33N-H32C-V33H 113.403 174.376 8.333 R35N-R34C-R35H 124.170 178.338 9.273 D36N-R35C-D36H 112.813 176.367 8.622 H37N-D36C-H37H 118.965 175.765 7.937 V38N-H37C-V38H 120.364 174.786 8.142 F39N-V38C-F39H 124.399 179.324 9.533 E40N-F39C-E40H 118.122 175.954 9.117 D41N-E40C-D41H 119.951 179.755 8.933 E45N-R44C-E45H 115.182 178.760 8.080 L46N-E45C-L46H 112.834 178.500 8.040 H47N-L46C-H47H 119.820 180.695 8.622 R48N-H47C-R48H 115.559 175.239 7.848 K49N-R48C-K49H 118.411 177.230 6.860 S50N-K49C-S50H 120.868 176.883 9.632 E52N-P51C-E52H 113.551 177.629 8.012 E53N-E52C-E53H 120.689 180.427 7.783 M54N-E53C-M54H 113.034 178.564 7.373 K55N-M54C-K55H 117.365 176.211 7.078 N56N-K55C-N56H 115.504 175.821 7.169 R57N-N56C-R57H 118.617 174.515 7.914 L58N-R57C-L58H 124.498 175.801 8.714 Y59N-L58C-Y59H 124.976 175.995 8.216 I60N-Y59C-I60H 124.547 172.697 7.956 V61N-I60C-V61H 127.170 174.741 8.280 F62N-V61C-F62H 127.238 175.963 8.589 E63N-F62C-E63H 125.372 177.000 8.786 G64N-E63C-G64H 113.915 178.088 8.981 E65N-G64C-E65H 119.353 173.778 7.844 E66N-E65C-E66H 122.141 176.252 8.676 G67N-E66C-G67H 110.132 177.030 8.596 Q68N-G67C-Q68H 119.488 174.186 8.051 D69N-Q68C-D69H 120.413 175.197 8.244 A70N-D69C-A70H 127.725 176.100 8.661 G71N-A70C-G71H 107.742 180.548 8.636 G72N-G71C-G72H 111.557 177.039 8.246 L73N-G72C-L73H 122.617 176.851 8.061 L74N-L73C-L74H 120.249 178.584 7.868 R75N-L74C-R75H 117.297 178.613 7.797 E76N-R75C-E76H 120.400 179.224 8.233 W77N-E76C-W77H 120.675 177.891 8.968 Y78N-W77C-Y78H 116.964 177.012 8.659 M79N-Y78C-M79H 119.150 179.463 7.950 I80N-M79C-I80H 119.584 178.495 8.607 S82N-I81C-S82H 114.108 176.239 7.623 R83N-S82C-R83H 118.405 173.879 7.113 E84N-R83C-E84H 118.853 180.213 8.551 M85N-E84C-M85H 114.617 178.513 7.691 F86N-M85C-F86H 113.774 174.726 6.388 N87N-F86C-N87H 123.774 175.193 7.849 M89N-P88C-M89H 118.117 178.735 8.510 Y90N-M89C-Y90H 116.231 177.211 6.993 A91N-Y90C-A91H 113.618 175.617 7.394 L92N-A91C-L92H 115.604 175.488 7.713 F93N-L92C-F93H 112.771 177.721 7.675 R94N-F93C-R94H 120.190 175.037 9.584 T95N-R94C-T95H 114.135 174.448 8.474 S96N-T95C-S96H 119.349 174.743 8.271 G98N-P97C-G98H 108.641 176.354 7.971 D99N-G98C-D99H 119.690 172.994 8.279 R100N-D99C-R100H 117.349 176.127 7.631 V101N-R100C-V101H 124.696 175.241 8.313 T102N-V101C-T102H 117.505 174.966 7.324 Y103N-T102C-Y103H 118.300 173.061 8.309 T104N-Y103C-T104H 111.768 175.422 8.855 I105N-T104C-I105H 124.404 174.078 8.145 N106N-I105C-N106H 125.369 175.093 8.643 S108N-P107C-S108H 112.192 177.876 7.289 S109N-S108C-S109H 117.599 174.513 7.746 N114N-P113C-N114H 114.303 178.124 7.723 H115N-N114C-H115H 119.223 176.960 8.498 L116N-H115C-L116H 119.367 175.492 7.593 S117N-L116C-S117H 114.932 179.615 7.689 Y118N-S117C-Y118H 121.294 178.706 8.064 F119N-Y118C-F119H 119.068 178.531 9.130 D132N-Y131C-D132H 119.110 177.108 9.011 N133N-D132C-N133H 119.270 175.986 8.245 R134N-N133C-R134H 119.336 173.997 8.481 L135N-R134C-L135H 120.862 174.123 7.756 L136N-L135C-L136H 119.894 177.005 8.416 E137N-L136C-E137H 121.931 176.842 8.187 C138N-E137C-C138H 117.734 174.612 6.823 Y139N-C138C-Y139H 121.856 171.425 7.572 F140N-Y139C-F140H 120.467 174.317 7.604 T141N-F140C-T141H 109.867 175.258 7.569 R142N-T141C-R142H 120.913 174.461 8.546 G150N-L149C-G150H 106.710 176.487 7.791 K151N-G150C-K151H 120.275 174.857 8.154 S152N-K151C-S152H 117.342 175.652 8.394 V153N-S152C-V153H 119.812 174.735 8.492 R154N-V153C-R154H 123.010 175.472 8.973 Y155N-R154C-Y155H 122.237 179.347 9.493 T156N-Y155C-T156H 108.396 176.667 6.141 D157N-T156C-D157H 122.218 177.946 8.102 E159N-M158C-E159H 120.513 176.342 6.653 S160N-E159C-S160H 106.893 176.006 7.512 E161N-S160C-E161H 119.930 175.266 7.011 D162N-E161C-D162H 118.651 176.113 8.438 Y163N-D162C-Y163H 126.268 174.431 8.871 H164N-Y163C-H164H 116.669 177.263 8.582 F165N-H164C-F165H 122.548 178.380 7.887 Y166N-F165C-Y166H 119.752 178.591 8.589 Q167N-Y166C-Q167H 116.969 176.173 8.405 G168N-Q167C-G168H 106.736 179.240 7.330 L169N-G168C-L169H 122.604 176.381 7.365 V170N-L169C-V170H 118.802 178.120 7.783 Y171N-V170C-Y171H 117.937 177.719 7.585 L172N-Y171C-L172H 118.212 178.398 7.381 L173N-L172C-L173H 115.211 177.103 7.776 E174N-L173C-E174H 115.449 179.332 7.689 N175N-E174C-N175H 117.330 175.478 7.092 D176N-N175C-D176H 117.837 171.819 8.113 V177N-D176C-V177H 127.226 179.635 9.348 S178N-V177C-S178H 118.329 177.877 9.113 T179N-S178C-T179H 111.164 175.976 7.883 L180N-T179C-L180H 121.106 175.606 7.173 G181N-L180C-G181H 103.823 177.974 8.148 Y182N-G181C-Y182H 115.159 172.784 6.877 D183N-Y182C-D183H 118.805 172.722 8.464 L184N-D183C-L184H 124.438 175.227 8.956 T185N-L184C-T185H 109.716 175.463 7.946 F186N-T185C-F186H 121.806 175.459 8.123 S187N-F186C-S187H 117.163 175.535 9.056 T188N-S187C-T188H 114.413 171.973 8.742 E189N-T188C-E189H 125.698 171.049 8.168 V190N-E189C-V190H 124.065 175.843 8.911 Q191N-V190C-Q191H 126.053 173.943 8.469 E192N-Q191C-E192H 125.734 174.006 8.230 G194N-F193C-G194H 103.627 175.584 8.489 V195N-G194C-V195H 121.565 173.653 7.599 C196N-V195C-C196H 126.830 175.068 8.753 E197N-C196C-E197H 125.615 173.989 8.754 V198N-E197C-V198H 123.102 174.245 8.551 R199N-V198C-R199H 128.198 175.737 8.953 D200N-R199C-D200H 123.535 175.427 8.566 L201N-D200C-L201H 118.556 177.390 8.864 K202N-L201C-K202H 112.955 175.974 7.835 N204N-P203C-N204H 119.566 176.961 9.083 G205N-N204C-G205H 104.757 177.840 8.247 A206N-G205C-A206H 120.795 175.245 8.134 N207N-A206C-N207H 111.326 177.098 7.944 I208N-N207C-I208H 123.461 174.404 7.851 L209N-I208C-L209H 126.286 174.475 7.951 V210N-L209C-V210H 124.190 178.082 8.293 T211N-V210C-T211H 120.575 175.703 9.663 E212N-T211C-E212H 118.463 174.827 8.999 E213N-E212C-E213H 115.002 178.471 7.937 N214N-E213C-N214H 114.379 177.752 7.363 K215N-N214C-K215H 117.651 179.316 7.724 K216N-K215C-K216H 120.728 177.495 8.467 E217N-K216C-E217H 122.754 179.003 7.627 Y218N-E217C-Y218H 119.206 178.227 7.982 V219N-Y218C-V219H 118.258 175.760 8.295 H220N-V219C-H220H 117.879 177.269 7.677 L221N-H220C-L221H 117.478 178.506 8.552 V222N-L221C-V222H 122.471 180.652 9.330 C223N-V222C-C223H 120.462 177.322 7.680 G229N-T228C-G229H 110.824 175.738 8.564 I231N-A230C-I231H 106.644 178.040 6.929 R232N-I231C-R232H 121.836 175.196 6.965 Q234N-K233C-Q234H 123.474 179.470 9.721 E244N-Y243C-E244H 116.253 178.495 7.198 I245N-E244C-I245H 115.317 176.998 7.067 K248N-P247C-K248H 126.184 177.627 8.351 R249N-K248C-R249H 115.043 178.963 8.709 L250N-R249C-L250H 117.379 176.767 7.422 S252N-I251C-S252H 110.650 175.521 7.803 I253N-S252C-I253H 114.869 174.026 6.877 F254N-I253C-F254H 121.030 176.363 7.362 T255N-F254C-T255H 109.280 175.219 8.933 E256N-T255C-E256H 119.660 175.545 10.386 Q257N-E256C-Q257H 119.161 178.022 8.063 E258N-Q257C-E258H 119.313 178.680 7.364 E260N-L259C-E260H 117.602 177.132 6.818 L261N-E260C-L261H 119.149 178.319 7.042 I263N-L262C-I263H 114.392 177.085 7.678 S264N-I263C-S264H 109.968 175.936 8.159 G265N-S264C-G265H 112.028 175.957 8.082 L266N-G265C-L266H 126.086 172.329 7.591 ; 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' 29.7 ppm . . . . . . 52542 7 2 . . C 13 CO . 'not observed' 15.8 ppm . . . . . . 52542 7 3 . . H 1 HN . 'not observed' 12 ppm . . . . . . 52542 7 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 . . 52542 7 3 $software_3 . . 52542 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 52542 _Spectral_peak_list.ID 8 _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 8 _Spectral_peak_list.Experiment_name '3D HN(CA)CO' _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 ?-?-? 114.751 171.970 7.388 ?-?-? 118.961 178.509 8.543 ?-?-? 118.604 166.848 9.241 ?-?-? 129.882 169.109 8.138 ?-?-? 118.797 176.086 7.397 ?-?-? 118.349 179.684 7.205 ?-?-? 127.753 176.086 7.385 ?-?-? 127.532 181.974 7.502 ?-?-? 113.864 168.726 9.018 ?-?-? 109.373 177.377 8.623 ?-?-? 115.135 169.095 9.901 ?-?-? 118.342 168.850 7.954 ?-?-? 106.625 171.421 8.246 ?-?-? 109.337 172.626 8.623 ?-?-? 119.633 172.952 8.316 ?-?-? 120.324 176.019 8.288 ?-?-? 120.238 179.237 8.303 ?-?-? 106.818 174.731 8.268 ?-?-? 106.590 175.786 6.886 ?-?-? 118.816 174.574 7.902 ?-?-? 107.858 167.850 7.964 ?-?-? 124.953 175.980 8.211 ?-?-? 112.949 172.645 7.390 ?-?-? 108.723 173.207 8.206 ?-?-? 115.590 175.458 7.703 ?-?-? 119.763 177.956 10.376 ?-?-? 125.615 166.851 8.866 ?-?-? 120.698 171.987 7.618 ?-?-? 125.395 167.470 8.103 ?-?-? 124.570 177.608 8.022 ?-?-? 112.599 180.378 8.360 ?-?-? 117.216 175.725 8.407 ?-?-? 111.444 167.732 7.788 ?-?-? 124.322 176.440 8.211 ?-?-? 108.957 169.855 8.864 ?-?-? 120.701 179.109 8.129 ?-?-? 119.850 171.580 8.581 ?-?-? 124.600 172.708 7.945 ?-?-? 118.627 180.382 7.795 ?-?-? 118.447 174.349 6.801 ?-?-? 110.456 176.223 8.164 ?-?-? 123.740 172.460 7.993 ?-?-? 126.049 179.687 9.544 ?-?-? 109.823 179.082 8.061 ?-?-? 121.770 176.761 8.169 ?-?-? 121.987 176.748 8.187 ?-?-? 119.562 177.982 7.693 ?-?-? 121.135 176.449 8.374 ?-?-? 110.234 171.094 7.430 ?-?-? 121.125 181.333 8.819 ?-?-? 121.436 174.337 7.929 ?-?-? 120.489 179.248 7.789 ?-?-? 121.905 174.315 7.580 ?-?-? 121.323 174.586 8.233 ?-?-? 120.501 180.436 7.780 ?-?-? 121.572 168.350 7.407 ?-?-? 121.522 175.120 7.406 ?-?-? 118.559 180.718 7.454 G3N-C-H 109.604 174.578 8.616 D5N-C-H 121.737 177.698 8.532 D7N-C-H 118.560 179.000 8.178 V8N-D7C-V8H 120.035 178.975 7.748 K9N-C-H 121.099 178.484 7.936 K9N-C-H 120.989 178.536 7.933 R10N-C-H 118.772 178.004 8.827 K11N-C-H 119.254 178.950 7.742 F13N-Y12C-F13H 120.265 176.242 8.953 R14N-C-H 115.838 178.762 8.345 Q15N-C-H 119.606 179.187 7.956 E18N-C-H 117.678 179.938 7.781 R19N-C-H 120.613 179.623 7.752 L20N-R19C-L20H 118.369 179.585 7.634 L20N-C-H 118.368 177.953 7.632 D21N-L20C-D21H 117.233 177.976 7.292 D21N-C-H 117.186 176.676 7.292 E22N-C-H 121.966 177.372 7.269 L24N-C-H 121.548 176.770 7.693 R25N-L24C-R25H 126.906 176.793 8.706 R25N-C-H 126.909 174.997 8.707 K26N-R25C-K26H 124.329 174.999 8.218 K26N-C-H 124.344 175.951 8.218 E27N-C-H 120.689 174.725 8.016 D28N-E27C-D28H 119.898 174.732 8.251 D28N-C-H 119.913 175.453 8.250 M29N-D28C-M29H 126.502 175.473 9.022 M29N-C-H 126.516 172.758 9.021 A30N-M29C-A30H 129.882 172.754 8.395 A30N-C-H 129.896 177.391 8.395 H32N-V31C-H32H 126.952 173.479 8.914 H32N-C-H 127.000 174.338 8.927 V33N-C-H 113.466 174.249 8.337 R35N-R34C-R35H 124.189 178.316 9.270 R35N-C-H 124.114 176.350 9.272 D36N-C-H 112.797 175.773 8.610 H37N-C-H 118.965 174.804 7.937 F39N-C-H 124.401 175.952 9.540 E40N-C-H 118.124 179.699 9.119 D41N-C-H 119.976 178.361 8.934 E45N-C-H 115.214 178.494 8.083 H47N-C-H 119.818 175.224 8.618 R48N-C-H 115.595 177.260 7.844 K49N-C-H 118.433 176.857 6.861 S50N-C-H 120.952 175.135 9.628 E52N-C-H 113.592 180.441 8.011 E53N-C-H 120.665 178.552 7.781 M54N-C-H 113.002 176.228 7.362 K55N-C-H 117.339 175.830 7.080 N56N-C-H 115.606 174.549 7.175 R57N-N56C-R57H 118.680 174.490 7.915 R57N-C-H 118.616 175.752 7.915 L58N-C-H 124.561 175.974 8.718 Y59N-C-H 124.992 172.665 8.200 I60N-C-H 124.550 174.715 7.954 V61N-C-H 127.151 175.989 8.275 F62N-C-H 127.296 177.001 8.587 E63N-C-H 125.411 178.039 8.789 G64N-E63C-G64H 113.897 178.064 8.968 G64N-C-H 113.871 173.807 8.981 E65N-C-H 119.395 176.256 7.846 E66N-E65C-E66H 122.164 176.250 8.678 E66N-C-H 122.186 177.016 8.679 G67N-E66C-G67H 110.164 177.040 8.597 G67N-C-H 110.167 174.168 8.597 Q68N-G67C-Q68H 119.488 174.197 8.051 Q68N-C-H 119.475 175.187 8.052 D69N-Q68C-D69H 120.442 175.201 8.247 D69N-C-H 120.433 176.089 8.246 A70N-D69C-A70H 127.763 176.071 8.664 A70N-C-H 127.728 180.575 8.661 G71N-A70C-G71H 107.794 180.504 8.628 G71N-C-H 107.792 176.999 8.639 G72N-C-H 111.559 176.877 8.247 L73N-C-H 122.577 178.571 8.071 L74N-C-H 120.283 178.599 7.865 R75N-C-H 117.302 179.262 7.803 E76N-C-H 120.464 177.853 8.237 M79N-C-H 119.301 178.402 7.947 R83N-C-H 118.498 180.226 7.104 E84N-C-H 118.832 178.454 8.562 M85N-C-H 114.569 174.712 7.701 N87N-C-H 123.724 176.218 7.863 M89N-C-H 118.137 177.201 8.512 Y90N-C-H 116.231 175.605 6.992 A91N-C-H 113.650 175.488 7.395 L92N-C-H 115.593 177.735 7.717 F93N-C-H 112.809 175.078 7.678 R94N-C-H 120.175 174.472 9.584 T95N-R94C-T95H 114.136 174.537 8.478 T95N-C-H 114.130 174.725 8.476 G98N-P97C-G98H 108.716 176.348 7.973 G98N-C-H 108.698 172.989 7.972 D99N-C-H 119.702 176.115 8.283 R100N-D99C-R100H 117.328 176.107 7.634 R100N-C-H 117.346 175.235 7.631 V101N-C-H 124.741 175.005 8.319 T102N-C-H 117.604 173.074 7.337 Y103N-C-H 118.346 175.370 8.311 T104N-C-H 111.717 174.091 8.864 I105N-T104C-I105H 124.592 174.064 8.140 I105N-C-H 124.387 174.995 8.138 N114N-C-H 114.282 176.940 7.728 H115N-C-H 119.209 175.516 8.499 L116N-C-H 119.426 179.687 7.597 Y118N-C-H 121.310 178.519 8.071 D132N-C-H 119.162 175.997 9.017 N133N-C-H 119.377 173.982 8.246 R134N-C-H 119.377 174.101 8.482 L135N-R134C-L135H 120.895 174.088 7.760 L135N-C-H 120.884 176.994 7.756 L136N-C-H 119.926 176.874 8.418 E137N-C-H 121.985 174.631 8.190 C138N-E137C-C138H 117.745 174.607 6.821 C138N-C-H 117.770 171.395 6.821 Y139N-C138C-Y139H 121.818 171.442 7.567 F140N-C-H 120.439 175.230 7.602 T141N-C-H 109.848 174.401 7.564 R142N-C-H 120.893 179.337 8.556 G150N-C-H 106.780 174.958 7.788 K151N-C-H 120.219 175.684 8.157 V153N-C-H 119.869 175.458 8.498 R154N-C-H 123.014 179.342 8.981 T156N-C-H 108.413 177.979 6.137 D157N-C-H 122.248 178.844 8.106 E159N-C-H 120.516 175.998 6.653 E161N-C-H 119.865 176.103 7.010 D162N-E161C-D162H 118.755 176.173 8.443 D162N-C-H 118.732 174.379 8.446 Y163N-C-H 126.196 177.193 8.884 H164N-C-H 116.642 178.334 8.593 Q167N-C-H 117.033 179.267 8.404 L169N-G168C-L169H 122.588 176.358 7.362 L169N-C-H 122.639 178.115 7.356 L172N-Y171C-L172H 118.185 178.478 7.377 L172N-C-H 118.167 176.997 7.405 L173N-C-H 115.130 179.337 7.782 E174N-L173C-E174H 115.514 179.338 7.686 E174N-C-H 115.478 175.503 7.678 N175N-C-H 117.350 171.836 7.090 D176N-N175C-D176H 117.807 171.819 8.116 D176N-C-H 117.840 179.603 8.117 V177N-D176C-V177H 127.118 179.631 9.348 V177N-C-H 127.171 177.862 9.354 T179N-C-H 111.174 175.595 7.884 L180N-C-H 121.097 177.963 7.173 G181N-L180C-G181H 103.779 177.990 8.149 G181N-C-H 103.777 172.787 8.150 Y182N-C-H 115.179 172.725 6.875 D183N-Y182C-D183H 118.804 172.727 8.465 D183N-C-H 118.821 175.227 8.467 L184N-C-H 124.491 175.442 8.959 T185N-C-H 109.748 175.453 7.943 F186N-C-H 121.817 175.526 8.126 S187N-C-H 117.229 171.992 9.055 T188N-C-H 114.463 171.020 8.745 E189N-C-H 125.740 175.846 8.168 V190N-E189C-V190H 124.119 175.812 8.909 V190N-C-H 124.124 173.932 8.912 Q191N-C-H 126.031 173.993 8.471 E192N-Q191C-E192H 125.690 173.991 8.240 E192N-C-H 125.703 175.807 8.234 G194N-F193C-G194H 103.602 175.485 8.488 G194N-C-H 103.661 173.670 8.486 V195N-C-H 121.564 175.045 7.602 C196N-C-H 126.853 173.972 8.759 E197N-C-H 125.623 174.208 8.757 V198N-E197C-V198H 123.117 174.235 8.551 V198N-C-H 123.117 175.724 8.552 R199N-V198C-R199H 128.207 175.719 8.960 R199N-C-H 128.211 175.445 8.952 D200N-R199C-D200H 123.676 175.401 8.573 D200N-C-H 123.526 177.417 8.573 K202N-C-H 113.045 171.568 7.836 N204N-C-H 119.583 177.812 9.082 G205N-C-H 104.707 175.285 8.246 A206N-C-H 120.765 177.074 8.139 N207N-C-H 111.352 174.373 7.943 I208N-C-H 123.499 174.435 7.855 L209N-I208C-L209H 126.283 174.498 7.954 L209N-C-H 126.260 178.094 7.953 V210N-C-H 124.160 175.713 8.299 T211N-C-H 120.637 174.814 9.670 E212N-C-H 118.474 178.477 9.003 E213N-E212C-E213H 114.934 178.508 7.934 E213N-C-H 115.040 177.711 7.937 K215N-C-H 117.706 177.454 7.720 K216N-C-H 120.743 179.011 8.471 E217N-C-H 122.782 178.211 7.630 Q234N-C-H 123.460 177.099 9.728 E244N-C-H 116.254 176.986 7.195 I245N-C-H 115.371 174.152 7.073 K248N-P247C-K248H 126.208 177.626 8.351 K248N-C-H 126.184 179.001 8.353 R249N-C-H 114.985 176.802 8.718 L250N-C-H 117.367 176.859 7.424 I253N-C-H 114.879 176.357 6.876 F254N-C-H 121.036 175.216 7.357 T255N-C-H 109.242 175.426 8.932 Q257N-C-H 119.223 178.724 8.067 E258N-C-H 119.407 177.366 7.352 E260N-C-H 117.744 178.296 6.815 L261N-C-H 119.215 179.462 7.055 I263N-C-H 114.314 175.948 7.670 S264N-C-H 110.009 175.976 8.156 G265N-C-H 112.029 172.338 8.085 L266N-G265C-L266H 126.103 172.317 7.594 L266N-C-H 126.086 182.099 7.594 ; 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 . aliased 27 ppm . . . . . . 52542 8 2 . . C 13 CO . 'not observed' 15.9 ppm . . . . . . 52542 8 3 . . H 1 H . 'not observed' 12 ppm . . . . . . 52542 8 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 . . 52542 8 3 $software_3 . . 52542 8 stop_ save_