######################### # 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 51188 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 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 TROSY' _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 G212N-H 107.137 8.405 Y213N-H 121.648 7.797 G215N-H 110.250 8.469 L216N-H 119.385 6.745 S227N-H 116.303 8.401 L228N-H 123.803 7.875 L229N-H 119.346 8.781 Q230N-H 115.068 7.652 T231N-H 113.776 7.096 L232N-H 119.216 8.109 F233N-H 121.817 8.416 F234N-H 113.943 7.639 T235N-H 116.842 7.417 N236N-H 125.966 7.135 Q237N-H 117.719 9.009 L238N-H 117.122 7.206 R239N-H 122.132 7.577 K240N-H 114.420 8.194 A241N-H 120.869 7.109 V242N-H 118.986 8.569 Y243N-H 120.285 7.993 M244N-H 114.304 7.399 M245N-H 118.541 7.243 T247N-H 114.479 7.939 E248N-H 124.904 9.082 G249N-H 108.814 8.621 D250N-H 122.414 7.814 D251N-H 122.174 8.543 S252N-H 116.302 8.310 S253N-H 115.667 8.553 K254N-H 119.046 7.830 S255N-H 111.951 7.284 V256N-H 131.969 9.095 L258N-H 118.250 7.911 A259N-H 121.156 7.951 L260N-H 120.548 8.403 Q261N-H 117.967 7.852 R262N-H 118.036 8.493 V263N-H 117.922 7.707 F264N-H 118.404 8.542 Y265N-H 120.663 9.297 E266N-H 121.182 8.778 L267N-H 122.964 8.874 Q268N-H 117.908 8.070 H269N-H 115.005 7.579 S270N-H 116.894 9.280 D271N-H 121.858 8.412 K272N-H 121.911 8.052 V274N-H 126.803 8.279 G275N-H 114.073 8.760 T276N-H 115.423 8.276 K277N-H 117.875 7.374 K278N-H 122.315 7.897 L279N-H 120.344 7.278 T280N-H 112.610 8.229 K281N-H 119.974 7.512 S282N-H 116.175 7.332 F283N-H 115.817 6.836 G284N-H 108.662 7.473 W285N-H 122.967 6.867 E286N-H 117.814 8.181 T287N-H 109.555 7.677 D289N-H 116.766 8.221 F291N-H 119.577 7.713 M292N-H 117.714 8.066 Q293N-H 116.297 7.331 H294N-H 116.697 7.080 D295N-H 119.359 8.088 V296N-H 119.707 8.065 Q297N-H 123.074 8.207 E298N-H 121.930 8.064 L299N-H 119.547 7.737 C300N-H 118.696 8.303 R301N-H 117.547 7.812 V302N-H 119.201 7.766 L303N-H 119.154 7.800 L304N-H 116.463 8.654 D305N-H 120.864 8.921 N306N-H 116.912 7.220 V307N-H 115.606 7.733 E308N-H 123.311 8.917 N309N-H 117.192 7.879 K310N-H 120.970 7.452 M311N-H 114.429 7.659 K312N-H 124.654 7.423 G313N-H 113.590 9.724 T314N-H 109.120 7.611 V316N-H 112.326 7.801 E317N-H 125.849 7.471 G318N-H 109.774 8.358 T319N-H 120.341 7.888 I320N-H 119.044 8.896 K322N-H 116.569 7.563 L323N-H 116.585 7.510 F324N-H 110.937 7.788 R325N-H 115.880 7.652 G326N-H 115.538 8.060 K327N-H 117.921 7.704 M328N-H 125.158 9.720 V329N-H 120.230 9.137 S330N-H 123.031 8.761 Y331N-H 124.841 8.870 I332N-H 120.016 8.425 Q333N-H 125.344 9.305 C334N-H 125.629 8.699 K335N-H 121.498 8.056 E336N-H 116.702 9.606 V337N-H 110.865 6.898 D338N-H 122.423 8.375 Y339N-H 125.037 7.549 R340N-H 128.856 7.762 S341N-H 118.300 8.802 D342N-H 125.957 8.486 R343N-H 122.368 8.775 R344N-H 127.087 8.806 E345N-H 123.319 8.856 D346N-H 123.680 8.585 Y347N-H 118.314 8.223 Y348N-H 119.418 9.116 D349N-H 118.590 8.264 I350N-H 118.049 8.000 Q351N-H 126.665 8.321 L352N-H 124.232 8.757 S353N-H 118.592 8.690 I354N-H 119.237 8.555 K355N-H 123.919 7.476 G356N-H 118.123 9.863 K357N-H 121.413 8.342 K358N-H 119.459 8.972 N359N-H 110.260 7.128 I360N-H 117.019 7.015 F361N-H 123.862 7.883 E362N-H 117.613 8.064 S363N-H 115.178 7.805 F364N-H 124.550 8.231 V365N-H 119.415 8.301 D366N-H 118.227 7.544 Y367N-H 122.945 8.048 V368N-H 106.867 7.563 A369N-H 127.479 7.335 V370N-H 121.067 8.295 E371N-H 128.062 9.302 Q372N-H 122.843 8.669 L373N-H 128.099 8.908 D374N-H 121.197 7.694 G375N-H 109.188 8.926 D376N-H 120.704 8.293 N377N-H 119.315 8.426 K378N-H 116.640 6.771 Y379N-H 121.677 8.150 D380N-H 127.131 7.781 A381N-H 131.313 7.748 G382N-H 108.320 7.733 E383N-H 120.593 8.336 H384N-H 116.880 7.449 G385N-H 109.352 7.698 L386N-H 120.392 8.013 Q387N-H 123.326 9.405 E388N-H 122.443 9.066 A389N-H 127.571 9.155 E390N-H 119.377 8.632 K391N-H 123.960 8.798 G392N-H 110.203 7.174 V393N-H 117.904 7.725 K394N-H 121.583 8.859 F395N-H 119.701 8.169 L396N-H 123.756 9.193 T397N-H 109.224 8.594 L398N-H 124.283 8.416 V401N-H 115.068 7.942 L402N-H 127.525 9.299 H403N-H 128.527 9.550 L404N-H 121.617 8.803 Q405N-H 122.866 9.042 L406N-H 123.387 8.408 M407N-H 123.671 8.125 R408N-H 123.746 8.433 F409N-H 117.339 8.201 M410N-H 120.796 8.542 Y411N-H 123.725 8.569 D412N-H 128.877 8.206 Q414N-H 116.252 7.913 T415N-H 106.334 6.983 D416N-H 122.414 7.997 Q417N-H 114.239 7.086 N418N-H 120.991 8.659 I419N-H 120.845 8.985 K420N-H 123.735 8.176 I421N-H 127.523 9.158 N422N-H 126.939 8.983 D423N-H 117.154 7.130 R424N-H 122.548 8.662 F425N-H 129.924 9.305 E426N-H 126.082 7.457 F427N-H 115.658 5.708 E429N-H 119.763 8.885 Q430N-H 116.190 7.762 L431N-H 127.206 9.416 L433N-H 123.694 8.851 D434N-H 121.612 8.097 E435N-H 114.656 8.198 F436N-H 117.640 7.617 L437N-H 119.314 7.226 Q438N-H 121.331 8.582 K439N-H 117.496 7.844 T440N-H 118.069 8.396 D441N-H 121.670 8.830 K443N-H 115.132 8.092 D444N-H 117.843 7.475 A446N-H 130.678 9.254 N447N-H 121.563 7.634 Y448N-H 125.482 8.616 I449N-H 123.421 9.630 L450N-H 129.667 8.873 V453N-H 120.285 9.286 H456N-H 127.857 8.868 S457N-H 121.701 8.031 G458N-H 112.093 7.921 D459N-H 120.656 8.325 N460N-H 116.308 8.345 H461N-H 119.663 8.266 G462N-H 110.395 8.229 G463N-H 110.521 8.370 H464N-H 119.905 8.083 Y465N-H 127.875 8.659 V467N-H 118.924 7.916 Y468N-H 127.613 9.141 L469N-H 124.543 9.366 N470N-H 119.262 7.103 K472N-H 113.257 8.451 G473N-H 109.227 8.234 D474N-H 116.156 7.799 G475N-H 110.628 8.923 K476N-H 121.271 7.158 W477N-H 125.931 8.844 C478N-H 117.823 9.368 K479N-H 125.197 9.315 F480N-H 126.338 9.239 D481N-H 129.155 8.815 D482N-H 119.365 8.264 D483N-H 121.429 9.257 V484N-H 123.638 8.016 V485N-H 131.190 8.361 S486N-H 120.598 8.740 R487N-H 124.061 8.825 C488N-H 119.973 8.486 T489N-H 111.326 8.507 K490N-H 121.408 8.663 E491N-H 117.861 8.247 E492N-H 116.154 6.835 A493N-H 116.273 6.300 I494N-H 117.037 7.123 E495N-H 119.098 7.470 H496N-H 117.516 8.412 N497N-H 114.623 8.009 Y498N-H 121.117 7.752 G499N-H 107.339 8.510 G500N-H 106.665 8.157 H501N-H 119.451 8.171 D502N-H 122.408 8.238 D503N-H 120.411 8.313 D504N-H 120.488 8.210 L505N-H 121.646 8.166 S506N-H 116.180 8.271 V507N-H 120.856 7.937 R508N-H 123.032 8.140 T511N-H 120.567 7.844 N512N-H 117.294 8.549 A513N-H 120.542 7.600 Y514N-H 114.249 8.795 M515N-H 124.289 7.207 L516N-H 126.438 9.136 V517N-H 119.768 8.502 Y518N-H 127.314 9.207 I519N-H 120.085 9.566 R520N-H 132.561 9.266 E521N-H 130.752 9.187 S522N-H 112.501 8.380 K523N-H 119.060 7.517 L524N-H 125.173 7.391 S525N-H 111.223 8.486 E526N-H 121.655 7.356 V527N-H 121.226 8.596 L528N-H 114.111 7.940 Q529N-H 119.570 6.556 A530N-H 125.172 8.384 V531N-H 122.481 8.301 T532N-H 120.027 9.466 D535N-H 117.329 7.466 I536N-H 120.032 7.009 Q538N-H 126.186 8.858 Q539N-H 116.485 8.991 L540N-H 121.594 7.042 V541N-H 119.212 7.153 E542N-H 116.808 8.284 R543N-H 120.830 7.501 L544N-H 119.445 8.207 E546N-H 120.593 8.336 E547N-H 119.773 8.518 K548N-H 122.978 8.092 R549N-H 118.594 7.832 I550N-H 120.779 8.198 E551N-H 120.598 7.959 A552N-H 121.219 7.802 Q553N-H 118.227 7.759 K554N-H 120.102 7.890 R555N-H 120.401 7.861 K556N-H 121.530 7.966 E557N-H 120.972 8.135 R558N-H 120.885 8.055 Q559N-H 122.404 8.291 E560N-H 127.929 7.953 ; 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 NH . . . ppm . . . . . . 51188 1 2 . . HN 1 HN . . . ppm . . . . . . 51188 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 . . 51188 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 51188 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '2D 1H-13C TROSY-HMQC' _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 V214CG1-HG1 21.933 0.946 V214CG2-HG2 21.934 0.899 L216CD1-HD1 24.472 0.649 L216CD2-HD2 29.409 0.878 L228CD1-HD1 21.703 0.757 L228CD2-HD2 25.737 0.754 L229CD1-HD1 22.090 0.673 L232CD1-HD1 20.822 0.852 L238CD1-HD1 24.530 0.955 V242CG1-HG1 22.989 0.954 V242CG2-HG2 20.631 0.436 V256CG1-HG1 21.439 0.695 V256CG2-HG2 22.574 0.953 L258CD1-HD1 23.031 0.905 L260CD1-HD1 25.315 0.401 L260CD2-HD2 24.573 0.375 V263CG1-HG1 23.997 1.116 V263CG2-HG2 21.950 0.954 L267CD1-HD1 22.510 0.450 V274CG1-HG1 23.591 1.011 V274CG2-HG2 21.982 1.143 L279CD1-HD1 28.732 0.949 L279CD2-HD2 23.917 0.782 L288CD1-HD1 25.209 0.934 L288CD2-HD2 24.323 0.948 V296CG1-HG1 21.037 1.141 V296CG2-HG2 23.197 0.968 L299CD1-HD1 22.073 -0.114 V302CG1-HG1 21.497 0.710 V302CG2-HG2 24.400 0.924 L303CD1-HD1 22.683 0.326 L303CD2-HD2 25.368 0.463 L304CD1-HD1 21.622 0.446 L304CD2-HD2 26.153 0.299 V307CG1-HG1 21.547 0.937 V307CG2-HG2 23.169 0.920 V316CG1-HG1 23.153 1.050 V316CG2-HG2 18.923 0.900 I320CD1-HD1 13.718 0.900 L323CD1-HD1 26.761 0.479 L323CD2-HD2 23.432 0.524 V329CG1-HG1 20.186 0.971 V329CG2-HG2 22.342 0.962 I332CD1-HD1 13.770 0.542 V337CG1-HG1 19.138 0.431 V337CG2-HG2 21.153 0.710 I350CD1-HD1 13.518 0.263 L352CD1-HD1 27.040 0.428 L352CD2-HD2 21.232 -0.147 I354CD1-HD1 14.091 0.293 I360CD1-HD1 15.361 0.932 V365CG1-HG1 23.824 1.149 V365CG2-HG2 21.447 1.053 V368CG1-HG1 19.099 1.459 V368CG2-HG2 22.211 1.350 V370CG1-HG1 22.134 0.905 V370CG2-HG2 21.057 1.017 L373CD1-HD1 26.620 0.795 L373CD2-HD2 23.567 0.808 L386CD1-HD1 22.663 0.586 L386CD2-HD2 25.338 0.807 V393CG1-HG1 21.182 0.734 V393CG2-HG2 21.599 0.695 L396CD1-HD1 23.466 0.832 L396CD2-HD2 25.421 0.851 L398CD1-HD1 29.098 0.631 L398CD2-HD2 23.549 0.340 V401CG1-HG1 23.205 0.924 V401CG2-HG2 22.609 0.560 L402CD1-HD1 25.518 0.136 L402CD2-HD2 23.731 0.481 L404CD1-HD1 27.529 0.850 L404CD2-HD2 25.209 0.733 L406CD1-HD1 24.229 0.704 L406CD2-HD2 22.885 0.536 I419CD1-HD1 13.986 0.754 I421CD1-HD1 13.389 0.808 L431CD1-HD1 25.068 -0.165 L431CD2-HD2 24.122 0.383 L433CD1-HD1 21.728 -0.202 L433CD2-HD2 26.220 -0.060 L437CD1-HD1 27.700 1.081 L437CD2-HD2 23.643 0.764 I449CD1-HD1 12.369 0.845 L450CD1-HD1 27.407 1.011 L450CD2-HD2 21.010 0.405 V453CG1-HG1 21.454 0.953 L454CD1-HD1 26.185 0.959 L454CD2-HD2 24.419 0.769 V455CG1-HG1 23.206 1.044 V455CG2-HG2 21.941 0.929 V466CG1-HG1 22.090 0.732 V466CG2-HG2 20.628 0.690 V467CG1-HG1 21.109 1.175 V467CG2-HG2 22.861 0.967 L469CD1-HD1 27.553 0.217 L469CD2-HD2 26.546 0.357 V484CG1-HG1 21.398 0.938 V484CG2-HG2 21.370 0.863 V485CG1-HG1 20.620 -0.005 V485CG2-HG2 20.893 0.508 I494CD1-HD1 14.084 0.595 L505CD1-HD1 25.206 0.872 L505CD2-HD2 23.265 0.797 V507CG1-HG1 21.131 0.837 V507CG2-HG2 20.732 0.829 L516CD1-HD1 27.805 0.718 L516CD2-HD2 23.049 0.124 V517CG1-HG1 21.640 1.199 V517CG2-HG2 20.653 0.730 I519CD1-HD1 12.915 0.219 L524CD1-HD1 26.082 0.874 L524CD2-HD2 25.020 0.835 V527CG1-HG1 23.049 0.871 V527CG2-HG2 22.484 0.792 L528CD1-HD1 25.152 0.607 L528CD2-HD2 22.834 0.751 V531CG1-HG1 22.395 1.148 V531CG2-HG2 22.132 0.830 I536CD1-HD1 14.396 0.607 L540CD1-HD1 22.834 0.751 V541CG1-HG1 21.086 0.779 V541CG2-HG2 22.887 0.849 L544CD1-HD1 21.325 0.632 I550CD1-HD1 12.867 0.820 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 C . . . ppm . . . . . . 51188 2 2 . . HN 1 HN . . . ppm . . . . . . 51188 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 . . 51188 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 51188 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name HMCMCGCBCACO _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 V214CG1-C-HG1 21.915 174.779 0.947 V214CG2-C-HG2 21.915 174.861 0.895 L228CD1-C-HD1 21.735 178.124 0.755 L228CD2-C-HD2 25.732 177.996 0.745 L229CD1-C-HD1 22.106 179.172 0.673 L232CD1-C-HD1 20.862 178.298 0.852 L238CD1-C-HD1 24.556 176.709 0.954 V242CG1-C-HG1 23.060 179.626 0.959 V256CG1-C-HG1 21.498 174.742 0.678 V256CG2-C-HG2 22.535 174.664 0.936 L258CD1-C-HD1 23.061 178.105 0.909 L260CD1-C-HD1 25.378 177.894 0.398 L260CD2-C-HD2 24.572 177.906 0.373 V263CG2-C-HG2 21.911 177.832 0.958 L267CD1-C-HD1 22.550 179.066 0.445 L279CD1-C-HD1 28.716 178.366 0.947 L279CD2-C-HD2 23.935 178.334 0.779 L288CD1-C-HD1 25.198 178.567 0.926 L299CD1-C-HD1 22.112 176.934 -0.086 L303CD1-C-HD1 22.749 178.297 0.333 L304CD1-C-HD1 21.640 179.082 0.447 I320CD1-C-HD1 13.736 175.915 0.898 L323CD2-C-HD2 23.481 176.720 0.524 V329CG1-C-HG1 20.207 173.274 0.972 V329CG2-C-HG2 22.363 173.266 0.961 I332CD1-C-HD1 13.801 174.977 0.539 V337CG1-C-HG1 19.148 174.703 0.415 I350CD1-C-HD1 13.544 174.213 0.262 L352CD1-C-HD1 27.056 175.725 0.426 L352CD2-C-HD2 21.226 175.730 -0.153 I354CD1-C-HD1 14.130 176.178 0.293 I360CD1-C-HD1 15.380 175.794 0.931 V365CG1-C-HG1 23.848 178.861 1.153 V365CG2-C-HG2 21.446 178.854 1.052 V370CG1-C-HG1 22.170 176.604 0.903 V370CG2-C-HG2 21.073 176.600 1.016 L373CD1-C-HD1 26.664 174.155 0.793 L373CD2-C-HD2 23.583 174.147 0.806 L386CD1-C-HD1 22.658 178.618 0.580 L386CD2-C-HD2 25.356 178.612 0.806 V393CG1-C-HG1 21.196 176.123 0.731 L396CD1-C-HD1 23.462 178.135 0.831 L398CD1-C-HD1 29.164 174.192 0.629 L398CD2-C-HD2 23.539 174.185 0.338 L402CD1-C-HD1 25.516 175.167 0.137 L402CD2-C-HD2 23.757 175.180 0.477 L404CD1-C-HD1 27.547 175.989 0.850 L406CD1-C-HD1 24.263 178.166 0.703 I419CD1-C-HD1 14.013 174.418 0.753 I421CD1-C-HD1 13.424 176.226 0.807 L431CD1-C-HD1 25.049 173.118 -0.171 L431CD2-C-HD2 24.135 173.105 0.383 L433CD1-C-HD1 21.728 177.376 -0.207 L437CD1-C-HD1 27.727 178.373 1.079 L437CD2-C-HD2 23.672 178.418 0.761 I449CD1-C-HD1 12.386 176.330 0.842 L450CD1-C-HD1 27.457 174.377 1.016 L450CD2-C-HD2 21.027 174.400 0.405 L454CD1-C-HD1 26.222 175.549 0.955 L454CD2-C-HD2 24.425 175.487 0.767 V455CG1-C-HG1 23.188 175.262 1.048 V455CG2-C-HG2 21.933 175.063 0.937 V466CG1-C-HG1 22.138 172.778 0.720 V466CG2-C-HG2 20.570 172.684 0.678 V467CG1-C-HG1 21.067 171.120 1.176 V467CG2-C-HG2 22.892 171.397 0.964 L469CD1-C-HD1 27.584 175.569 0.217 L469CD2-C-HD2 26.590 175.560 0.353 V485CG1-C-HG1 20.669 175.743 -0.009 V485CG2-C-HG2 20.885 175.859 0.504 I494CD1-C-HD1 14.117 175.402 0.596 L505CD1-C-HD1 25.223 177.731 0.869 L505CD2-C-HD2 23.302 177.737 0.795 V507CG1-C-HG1 21.168 176.487 0.834 V507CG2-C-HG2 20.709 176.488 0.820 L516CD2-C-HD2 23.080 174.899 0.120 V517CG1-C-HG1 21.657 175.457 1.202 V517CG2-C-HG2 20.645 175.517 0.738 I519CD1-C-HD1 12.943 175.437 0.217 L524CD1-C-HD1 26.103 177.778 0.872 L524CD2-C-HD2 25.034 177.769 0.833 V527CG1-C-HG1 23.059 177.030 0.869 L528CD1-C-HD1 25.160 175.736 0.607 L528CD2-C-HD2 22.844 175.744 0.753 V531CG1-C-HG1 22.387 175.894 1.152 V531CG2-C-HG2 22.105 175.924 0.829 I536CD1-C-HD1 14.462 173.556 0.612 L540CD1-C-HD1 22.840 177.363 0.747 V541CG1-C-HG1 21.138 178.351 0.784 L544CD1-C-HD1 21.348 180.670 0.631 I550CD1-C-HD1 12.881 179.026 0.819 ; 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 . . CO 13 CO . . . ppm . . . . . . 51188 3 2 . . N 15 NH . . . ppm . . . . . . 51188 3 3 . . HN 1 HN . . . ppm . . . . . . 51188 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 . . 51188 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 51188 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name HMCMCGCBCA _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 V214CG1-CA-HG1 21.915 60.121 0.944 V214CG2-CA-HG2 21.930 60.052 0.889 V214CG1-CB-HG1 21.921 34.946 0.945 V214CG2-CB-HG2 21.926 34.917 0.890 L216CD1-CA-HD1 24.495 53.251 0.639 L216CD2-CA-HD2 29.377 53.331 0.875 L216CD1-CB-HD1 24.487 44.901 0.638 L216CD2-CB-HD2 29.409 44.889 0.874 L216CD1-CG-HD1 24.487 26.504 0.641 L228CD1-CA-HD1 21.740 56.772 0.753 L228CD2-CA-HD2 25.729 56.820 0.759 L228CD1-CB-HD1 21.732 40.926 0.753 L228CD2-CB-HD2 25.732 40.996 0.755 L228CD1-CG-HD1 21.730 26.333 0.750 L229CD1-CA-HD1 22.104 58.256 0.667 L229CD1-CB-HD1 22.099 41.399 0.667 L229CD1-CG-HD1 22.099 26.037 0.667 L232CD1-CA-HD1 20.837 57.425 0.849 L232CD1-CB-HD1 20.840 41.065 0.848 L232CD1-CG-HD1 20.864 25.735 0.850 L238CD1-CA-HD1 24.540 57.179 0.951 L238CD1-CB-HD1 24.564 39.891 0.951 L238CD1-CG-HD1 24.576 27.283 0.952 V242CG1-CA-HG1 23.021 65.779 0.952 V242CG2-CA-HG2 20.656 65.772 0.443 V242CG1-CB-HG1 23.031 31.196 0.953 V242CG2-CB-HG2 20.656 31.279 0.441 V256CG1-CA-HG1 21.446 66.007 0.686 V256CG2-CA-HG2 22.542 65.942 0.934 V256CG1-CB-HG1 21.446 29.013 0.687 V256CG2-CB-HG2 22.556 29.026 0.937 L258CD1-CA-HD1 23.054 56.444 0.902 L258CD1-CB-HD1 23.050 41.474 0.902 L258CD1-CG-HD1 23.050 26.629 0.903 L260CD1-CA-HD1 25.341 56.574 0.398 L260CD2-CA-HD2 24.579 56.574 0.367 L260CD1-CB-HD1 25.356 41.058 0.396 L260CD2-CB-HD2 24.579 41.063 0.369 L260CD1-CG-HD1 25.341 25.449 0.397 L260CD2-CG-HD2 24.611 25.368 0.369 V263CG1-CA-HG1 24.008 65.948 1.112 V263CG2-CA-HG2 21.928 65.935 0.955 V263CG1-CB-HG1 24.004 31.398 1.110 V263CG2-CB-HG2 21.914 31.417 0.954 L267CD1-CA-HD1 22.552 57.303 0.437 L267CD1-CB-HD1 22.537 39.523 0.439 L267CD1-CG-HD1 22.554 25.880 0.440 V274CG1-CA-HG1 23.610 63.018 1.007 V274CG2-CA-HG2 22.015 62.958 1.138 V274CG1-CB-HG1 23.595 34.106 1.006 V274CG2-CB-HG2 21.991 34.088 1.136 L279CD1-CA-HD1 28.748 57.116 0.945 L279CD2-CA-HD2 23.927 57.151 0.771 L279CD1-CB-HD1 28.756 40.338 0.944 L279CD2-CB-HD2 23.953 40.266 0.770 L279CD1-CG-HD1 28.728 26.812 0.942 L279CD2-CG-HD2 23.942 26.837 0.770 L288CD1-CA-HD1 25.189 57.388 0.922 L288CD1-CB-HD1 25.188 41.016 0.922 L288CD1-CG-HD1 25.191 26.612 0.922 L288CD2-CG-HD2 24.356 26.651 0.934 V296CG1-CA-HG1 21.034 64.376 1.130 V296CG2-CA-HG2 23.153 64.387 0.953 V296CG1-CB-HG1 21.025 30.925 1.129 V296CG2-CB-HG2 23.148 30.745 0.947 L299CD1-CA-HD1 22.119 56.973 -0.104 L299CD1-CB-HD1 22.110 39.489 -0.103 L299CD1-CG-HD1 22.105 26.696 -0.104 V302CG1-CA-HG1 21.526 65.894 0.702 V302CG2-CA-HG2 24.404 65.783 0.920 V302CG1-CB-HG1 21.510 30.997 0.707 V302CG2-CB-HG2 24.396 31.016 0.922 L303CD1-CA-HD1 22.741 57.929 0.327 L303CD2-CA-HD2 25.368 57.939 0.454 L303CD1-CB-HD1 22.738 41.076 0.327 L303CD1-CG-HD1 22.742 25.436 0.327 L303CD2-CG-HD2 25.368 25.297 0.446 L304CD1-CA-HD1 21.631 57.269 0.441 L304CD2-CA-HD2 26.215 57.106 0.294 L304CD1-CB-HD1 21.637 38.932 0.441 L304CD2-CB-HD2 26.198 39.024 0.295 L304CD1-CG-HD1 21.635 25.888 0.443 L304CD2-CG-HD2 26.205 25.884 0.293 V307CG1-CA-HG1 21.561 65.309 0.927 V307CG2-CA-HG2 23.203 65.350 0.923 V307CG1-CB-HG1 21.557 30.637 0.930 V316CG1-CA-HG1 23.174 60.129 1.043 V316CG2-CA-HG2 18.951 60.109 0.893 V316CG1-CB-HG1 23.167 30.845 1.043 V316CG2-CB-HG2 18.945 30.852 0.891 I320CD1-CA-HD1 13.730 65.752 0.895 I320CD1-CB-HD1 13.729 32.690 0.895 I320CD1-CG1-HD1 13.731 31.021 0.895 L323CD1-CA-HD1 26.785 56.911 0.469 L323CD2-CA-HD2 23.467 56.773 0.519 L323CD1-CB-HD1 26.755 43.293 0.474 L323CD2-CB-HD2 23.464 43.304 0.519 L323CD2-CG-HD2 23.461 26.432 0.519 V329CG1-CA-HG1 20.192 59.263 0.968 V329CG2-CA-HG2 22.362 59.260 0.958 V329CG1-CB-HG1 20.198 34.904 0.968 V329CG2-CB-HG2 22.368 34.915 0.957 I332CD1-CA-HD1 13.794 60.292 0.533 I332CD1-CB-HD1 13.794 40.102 0.534 I332CD1-CG1-HD1 13.796 27.052 0.533 V337CG1-CA-HG1 19.111 58.430 0.410 V337CG2-CA-HG2 21.166 58.436 0.698 V337CG1-CB-HD1 19.118 34.510 0.410 V337CG2-CB-HG2 21.159 34.474 0.698 I350CD1-CA-HD1 13.541 60.366 0.257 I350CD1-CB-HD1 13.540 40.348 0.257 I350CD1-CG1-HD1 13.543 26.487 0.256 L352CD1-CA-HD1 27.064 52.447 0.422 L352CD2-CA-HD2 21.229 52.455 -0.158 L352CD1-CB-HD1 27.076 42.198 0.421 L352CD2-CB-HD2 21.227 42.183 -0.158 L352CD1-CG-HD1 27.070 25.292 0.422 L352CD2-CG-HD2 21.228 25.246 -0.158 I354CD1-CA-HD1 14.127 59.452 0.288 I354CD1-CB-HD1 14.125 38.612 0.288 I354CD1-CG1-HD1 14.126 25.503 0.287 I360CD1-CA-HD1 15.367 63.304 0.928 I360CD1-CB-HD1 15.372 38.800 0.928 I360CD1-CG1-HD1 15.381 29.466 0.929 V365CG1-CA-HG1 23.838 66.500 1.142 V365CG2-CA-HG2 21.455 66.481 1.047 V365CG1-CB-HG1 23.840 31.459 1.142 V365CG2-CB-HG2 21.445 31.485 1.047 V368CG1-CA-HG1 19.102 60.441 1.456 V368CG2-CA-HG2 22.225 60.450 1.348 V368CG1-CB-HG1 19.111 31.162 1.455 V368CG2-CB-HG2 22.225 31.183 1.348 V370CG1-CA-HG1 22.163 61.437 0.900 V370CG2-CA-HG2 21.064 61.450 1.012 V370CG1-CB-HG1 22.163 32.626 0.900 V370CG2-CB-HG2 21.058 32.612 1.012 L373CD1-CA-HD1 26.689 54.045 0.789 L373CD2-CA-HD2 23.582 53.993 0.801 L373CD1-CB-HD1 26.655 38.968 0.787 L373CD2-CB-HD1 23.574 38.921 0.802 L373CD1-CG-HD1 26.692 26.443 0.789 L373CD2-CG-HD2 23.602 26.418 0.799 L386CD1-CA-HD1 22.650 54.699 0.574 L386CD2-CA-HD2 25.362 54.706 0.802 L386CD1-CB-HD1 22.647 40.870 0.574 L386CD2-CB-HD2 25.366 40.869 0.801 L386CD1-CG-HD1 22.650 26.380 0.575 L386CD2-CG-HD2 25.374 26.369 0.802 V393CG1-CA-HG1 21.191 59.491 0.727 V393CG2-CA-HG2 21.624 59.506 0.688 V393CG1-CB-HG1 21.192 35.195 0.727 V393CG2-CB-HG2 21.623 35.199 0.688 L396CD1-CA-HD1 23.472 55.582 0.828 L396CD2-CA-HD2 25.454 55.598 0.845 L396CD1-CB-HD1 23.468 41.859 0.828 L396CD2-CB-HD2 25.445 41.801 0.845 L396CD1-CG-HD1 23.456 26.791 0.827 L396CD2-CG-HD2 25.454 26.772 0.846 L398CD1-CA-HD1 29.124 52.062 0.622 L398CD2-CA-HD2 23.554 52.066 0.334 L398CD1-CB-HD1 29.134 44.991 0.623 L398CD2-CB-HD2 23.540 44.977 0.334 L398CD1-CG-HD1 29.118 26.704 0.622 L398CD2-CG-HD2 23.563 26.725 0.336 V401CG1-CA-HG1 23.203 61.550 0.916 V401CG2-CA-HG2 22.633 61.493 0.550 V401CG1-CB-HG1 23.204 30.678 0.923 V401CG2-CB-HG2 22.637 30.823 0.550 L402CD1-CA-HD1 25.511 52.683 0.131 L402CD2-CA-HD2 23.751 52.679 0.472 L402CD1-CB-HD1 25.512 44.710 0.131 L402CD2-CB-HD2 23.753 44.726 0.473 L402CD1-CG-HD1 25.491 26.239 0.134 L402CD2-CG-HD2 23.751 26.260 0.472 L404CD1-CA-HD1 27.556 51.843 0.845 L404CD2-CA-HD2 25.169 52.060 0.723 L404CD1-CB-HD1 27.560 42.374 0.843 L404CD2-CB-HD2 25.169 42.306 0.721 L404CD1-CG-HD1 27.507 25.770 0.843 L406CD1-CA-HD1 24.247 52.465 0.697 L406CD2-CA-HD2 22.892 52.440 0.528 L406CD1-CB-HD1 24.245 40.163 0.697 L406CD2-CB-HD2 22.897 40.142 0.528 L406CD1-CG-HD1 24.233 26.853 0.697 I419CD1-CA-HD1 14.009 59.344 0.748 I419CD1-CB-HD1 14.009 41.121 0.749 I419CD1-CG1-HD1 14.010 25.983 0.748 I421CD1-CA-HD1 13.418 59.899 0.803 I421CD1-CB-HD1 13.418 37.961 0.803 I421CD1-CG1-HD1 13.415 26.278 0.803 L431CD1-CA-HD1 25.090 50.922 -0.176 L431CD2-CA-HD2 24.132 50.913 0.379 L431CD1-CB-HD1 25.055 46.033 -0.177 L431CD2-CB-HD2 24.122 46.073 0.378 L431CD1-CG-HD1 25.115 25.639 -0.172 L431CD2-CG-HD2 24.130 25.743 0.378 L433CD1-CA-HD1 21.739 53.687 -0.213 L433CD1-CB-HD1 21.745 43.060 -0.213 L433CD1-CG-HD1 21.733 25.774 -0.213 L437CD1-CA-HD1 27.726 53.214 1.076 L437CD2-CA-HD2 23.645 53.210 0.757 L437CD1-CB-HD1 27.727 43.249 1.076 L437CD2-CB-HD2 23.657 43.273 0.757 L437CD1-CG-HD1 27.707 26.341 1.075 L437CD2-CG-HD2 23.661 26.267 0.757 I449CD1-CA-HD1 12.381 58.304 0.838 I449CD1-CB-HD1 12.378 39.452 0.838 I449CD1-CG1-HD1 12.378 26.888 0.838 L450CD1-CA-HD1 27.426 56.825 1.010 L450CD2-CA-HD2 21.020 56.769 0.399 L450CD1-CB-HD1 27.430 42.359 1.009 L450CD2-CB-HD2 21.029 42.263 0.399 L450CD1-CG-HD1 27.429 26.382 1.010 L450CD2-CG-HD2 21.018 26.414 0.398 V453CG1-CA-HG1 21.489 61.242 0.953 V453CG1-CB-HG1 21.458 34.588 0.954 L454CD1-CA-HD1 26.204 58.735 0.952 L454CD2-CA-HD2 24.434 58.775 0.762 L454CD1-CB-HD1 26.209 38.786 0.954 L454CD2-CB-HD2 24.422 38.779 0.761 L454CD1-CG-HD1 26.204 32.015 0.952 L454CD2-CG-HD2 24.428 32.098 0.762 V455CG1-CA-HG1 23.177 61.047 1.042 V455CG2-CA-HG2 21.959 61.137 0.932 V455CG1-CB-HG1 23.181 35.455 1.044 V455CG2-CB-HG2 21.933 35.283 0.929 V466CG1-CA-HG1 22.145 59.960 0.716 V466CG2-CA-HG2 20.566 59.954 0.672 V466CG1-CB-HG1 22.134 36.003 0.716 V466CG2-CB-HG2 20.565 36.005 0.672 V467CG1-CA-HG1 21.117 58.456 1.168 V467CG2-CA-HG2 22.856 58.478 0.963 V467CG1-CB-HG1 21.133 35.521 1.167 V467CG2-CB-HG2 22.870 35.505 0.960 L469CD1-CA-HD1 27.572 54.904 0.210 L469CD2-CA-HD2 26.581 54.928 0.346 L469CD1-CB-HD1 27.582 49.351 0.210 L469CD2-CB-HD2 26.585 49.382 0.347 L469CD1-CG-HD1 27.558 28.213 0.213 V484CG1-CA-HG1 21.400 62.438 0.930 V484CG2-CA-HG2 21.376 62.472 0.857 V484CG1-CB-HG1 21.395 32.354 0.929 V484CG2-CB-HG2 21.378 32.347 0.858 V485CG1-CA-HG1 20.652 60.010 -0.014 V485CG2-CA-HG2 20.905 60.003 0.500 V485CG1-CB-HG1 20.653 32.426 -0.013 V485CG2-CB-HG2 20.903 32.444 0.500 I494CD1-CA-HD1 14.107 61.768 0.590 I494CD1-CB-HD1 14.104 36.464 0.590 I494CD1-CG1-HD1 14.109 26.209 0.591 L505CD1-CA-HD1 25.222 55.264 0.865 L505CD2-CA-HD2 23.298 55.279 0.791 L505CD1-CB-HD1 25.225 40.953 0.865 L505CD2-CB-HD2 23.301 40.950 0.791 L505CD1-CG-HD1 25.227 26.374 0.865 L505CD2-CG-HD2 23.300 26.467 0.791 V507CG1-CA-HG1 21.178 62.491 0.831 V507CG2-CA-HG2 20.745 62.482 0.819 V507CG1-CB-HG1 21.171 31.833 0.830 V507CG2-CB-HG2 20.706 31.827 0.817 L516CD1-CA-HD1 27.848 52.130 0.718 L516CD2-CA-HD2 23.059 52.111 0.116 L516CD1-CB-HD1 27.832 45.347 0.712 L516CD2-CB-HD2 23.062 45.333 0.116 L516CD1-CG-HD1 27.872 26.437 0.712 L516CD2-CG-HD2 23.059 26.325 0.117 V517CG1-CA-HG1 21.647 60.861 1.195 V517CG2-CA-HG2 20.650 60.883 0.730 V517CG1-CB-HG1 21.659 33.531 1.196 V517CG2-CB-HG2 20.652 33.484 0.730 I519CD1-CA-HD1 12.933 58.766 0.212 I519CD1-CB-HD1 12.936 40.536 0.212 I519CD1-CG1-HD1 12.932 27.870 0.212 L524CD1-CA-HD1 26.096 59.666 0.868 L524CD2-CA-HD2 25.035 59.636 0.829 L524CD1-CB-HD1 26.095 42.545 0.868 L524CD2-CB-HD2 25.035 42.538 0.829 L524CD1-CG-HD1 26.088 26.210 0.868 L524CD2-CG-HD2 25.037 26.059 0.829 V527CG1-CA-HG1 23.053 65.800 0.865 V527CG2-CA-HG2 22.488 65.815 0.786 V527CG1-CB-HG1 23.061 31.863 0.865 V527CG2-CB-HG2 22.490 31.813 0.785 L528CD1-CA-HD1 25.160 52.656 0.593 L528CD2-CA-HD2 22.864 52.738 0.753 L528CD1-CB-HD1 25.168 38.006 0.600 L528CD2-CB-HD2 22.827 38.086 0.748 L528CD1-CG-HD1 25.141 26.042 0.603 V531CG1-CA-HG1 22.422 60.784 1.148 V531CG2-CA-HG2 22.094 60.767 0.820 V531CG1-CB-HG1 22.403 32.724 1.148 V531CG2-CB-HG2 22.096 32.737 0.820 I536CD1-CA-HD1 14.453 58.516 0.606 I536CD1-CB-HD1 14.445 37.244 0.605 I536CD1-CG1-HD1 14.461 26.442 0.607 L540CD1-CA-HD1 22.812 56.876 0.742 L540CD1-CB-HD1 22.834 40.446 0.740 L540CD1-CG-HD1 22.818 26.656 0.744 V541CG1-CA-HG1 21.102 66.723 0.778 V541CG2-CA-HG2 22.909 66.736 0.845 V541CG1-CB-HG1 21.092 31.118 0.779 V541CG2-CB-HG2 22.907 31.094 0.846 L544CD1-CA-HD1 21.342 57.194 0.626 L544CD1-CB-HD1 21.328 39.064 0.628 L544CD1-CG-HD1 21.313 25.514 0.625 I550CD1-CA-HD1 12.871 63.651 0.815 I550CD1-CB-HD1 12.879 37.082 0.815 I550CD1-CG1-HD1 12.870 28.088 0.814 ; 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 . . CO 13 CO . . . ppm . . . . . . 51188 4 2 . . N 15 NH . . . ppm . . . . . . 51188 4 3 . . HN 1 HN . . . ppm . . . . . . 51188 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 . . 51188 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 51188 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 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 G212N-T211C-G212H 107.061 174.467 8.398 Y213N-G212C-Y213H 121.585 173.097 7.792 G215N-V214C-G215H 110.166 174.773 8.465 L216N-G215C-L216H 119.294 171.229 6.725 S227N-N226C-S227H 116.228 177.307 8.422 L228N-S227C-L228H 123.746 175.606 7.872 L229N-L228C-L229H 119.292 178.108 8.779 Q230N-L229C-Q230H 114.990 179.161 7.647 T231N-Q230C-T231H 113.691 177.790 7.092 L232N-T231C-L232H 119.145 176.653 8.099 F233N-L232C-F233H 121.702 178.338 8.416 F234N-F233C-F234H 113.811 177.228 7.639 T235N-F234C-T235H 116.775 174.471 7.412 N236N-T235C-N236H 125.887 176.517 7.131 Q237N-N236C-Q237H 117.656 176.651 9.005 L238N-Q237C-L238H 117.030 178.756 7.203 R239N-L238C-R239H 122.060 176.695 7.572 K240N-R239C-K240H 114.329 176.588 8.189 A241N-K240C-A241H 120.824 177.947 7.107 V242N-A241C-V242H 118.920 179.881 8.565 Y243N-V242C-Y243H 120.201 179.979 7.990 M244N-Y243C-M244H 114.224 175.270 7.396 M245N-M244C-M245H 118.480 176.581 7.237 T247N-P246C-T247H 114.420 176.328 7.937 E248N-T247C-E248H 124.836 176.003 9.078 G249N-E248C-G249H 108.739 177.318 8.613 D250N-G249C-D250H 122.353 174.443 7.809 D251N-D250C-D251H 122.135 175.711 8.538 S252N-D251C-S252H 116.240 176.360 8.300 S253N-S252C-S253H 115.594 175.143 8.553 K254N-S253C-K254H 118.967 175.079 7.828 S255N-K254C-S255H 111.879 176.065 7.280 V256N-S255C-V256H 131.894 175.116 9.091 L258N-P257C-L258H 118.175 177.480 7.908 A259N-L258C-A259H 121.089 178.079 7.947 L260N-A259C-L260H 120.486 181.335 8.398 Q261N-L260C-Q261H 117.898 177.899 7.846 R262N-Q261C-R262H 117.979 177.957 8.489 V263N-R262C-V263H 117.865 177.755 7.707 F264N-V263C-F264H 118.334 177.813 8.537 Y265N-F264C-Y265H 120.596 176.257 9.292 E266N-Y265C-E266H 121.091 180.182 8.774 L267N-E266C-L267H 122.873 179.099 8.870 Q268N-L267C-Q268H 117.861 178.993 8.068 H269N-Q268C-H269H 114.784 176.097 7.566 S270N-H269C-S270H 116.831 175.045 9.275 D271N-S270C-D271H 121.857 174.450 8.407 K272N-D271C-K272H 121.847 175.619 8.046 V274N-P273C-V274H 126.717 176.378 8.274 G275N-V274C-G275H 114.007 175.930 8.757 T276N-G275C-T276H 115.350 174.525 8.270 K277N-T276C-K277H 117.814 179.351 7.370 K278N-K277C-K278H 122.237 179.148 7.893 L279N-K278C-L279H 120.284 179.108 7.275 T280N-L279C-T280H 112.526 178.379 8.225 K281N-T280C-K281H 119.902 176.950 7.512 S282N-K281C-S282H 116.117 179.186 7.330 F283N-S282C-F283H 115.767 175.113 6.840 G284N-F283C-G284H 108.590 176.346 7.470 W285N-G284C-W285H 122.887 175.075 6.870 E286N-W285C-E286H 117.766 174.620 8.180 T287N-E286C-T287H 109.463 176.554 7.673 D289N-D288C-D289H 116.698 178.550 8.217 F291N-S290C-F291H 119.498 175.706 7.703 M292N-F291C-M292H 117.713 178.380 8.062 Q293N-M292C-Q293H 116.284 177.304 7.331 H294N-Q293C-H294H 116.646 174.943 7.076 D295N-H294C-D295H 119.315 172.587 8.086 V296N-D295C-V296H 119.680 176.669 8.067 Q297N-V296C-Q297H 123.005 175.646 8.204 E298N-Q297C-E298H 121.867 178.405 8.061 L299N-E298C-L299H 119.488 179.392 7.734 C300N-L299C-C300H 118.643 176.984 8.299 R301N-C300C-R301H 117.488 175.713 7.808 V302N-R301C-V302H 119.148 178.294 7.761 L303N-V302C-L303H 119.115 179.651 7.800 L304N-L303C-L304H 116.392 178.283 8.650 D305N-L304C-D305H 120.821 179.055 8.904 N306N-D305C-N306H 116.844 179.322 7.222 V307N-N306C-V307H 115.551 178.732 7.729 E308N-V307C-E308H 123.233 176.783 8.915 N309N-E308C-N309H 117.133 180.525 7.877 K310N-N309C-K310H 120.891 177.964 7.449 M311N-K310C-M311H 114.355 176.697 7.656 K312N-M311C-K312H 124.564 177.353 7.419 G313N-K312C-G313H 113.513 177.455 9.720 T314N-G313C-T314H 109.044 174.387 7.607 C315N-T314C-C315H 120.140 177.237 8.380 V316N-C315C-V316H 112.247 175.221 7.798 E317N-V316C-E317H 125.786 175.605 7.467 G318N-E317C-G318H 109.710 176.881 8.330 T319N-G318C-T319H 120.264 174.673 7.891 I320N-T319C-I320H 118.979 174.284 8.891 K322N-P321C-K322H 116.499 178.556 7.559 L323N-K322C-L323H 116.518 178.652 7.504 F324N-L323C-F324H 110.857 176.706 7.783 R325N-F324C-R325H 115.825 173.850 7.649 G326N-R325C-G326H 115.481 177.157 8.058 K327N-G326C-K327H 117.850 171.039 7.700 M328N-K327C-M328H 125.072 175.908 9.716 V329N-M328C-V329H 120.173 173.175 9.134 S330N-V329C-S330H 122.977 173.272 8.757 Y331N-S330C-Y331H 124.764 174.258 8.849 I332N-Y331C-I332H 119.961 173.595 8.421 Q333N-I332C-Q333H 125.273 174.976 9.302 C334N-Q333C-C334H 125.555 176.248 8.696 K335N-C334C-K335H 121.437 174.533 8.052 E336N-K335C-E336H 116.651 178.097 9.604 V337N-E336C-V337H 110.801 176.315 6.894 D338N-V337C-D338H 122.355 174.713 8.371 Y339N-D338C-Y339H 124.977 174.519 7.545 R340N-Y339C-R340H 128.796 172.596 7.757 S341N-R340C-S341H 118.222 173.924 8.797 D342N-S341C-D342H 125.876 173.218 8.482 R343N-D342C-R343H 122.298 175.007 8.772 R344N-R343C-R344H 127.024 174.983 8.801 E345N-R344C-E345H 123.274 175.951 8.835 D346N-E345C-D346H 123.606 174.797 8.585 Y347N-D346C-Y347H 118.242 176.172 8.220 Y348N-Y347C-Y348H 119.349 172.301 9.111 D349N-Y348C-D349H 118.500 174.652 8.261 I350N-D349C-I350H 117.982 174.144 7.997 Q351N-I350C-Q351H 126.609 174.202 8.316 L352N-Q351C-L352H 124.171 174.373 8.754 S353N-L352C-S353H 118.521 175.727 8.686 I354N-S353C-I354H 119.175 174.502 8.550 K355N-I354C-K355H 123.856 176.188 7.471 G356N-K355C-G356H 118.044 177.992 9.859 K357N-G356C-K357H 121.349 173.865 8.339 K358N-K357C-K358H 119.381 175.771 8.968 N359N-K358C-N359H 110.254 177.884 7.113 I360N-N359C-I360H 116.946 175.097 7.011 F361N-I360C-F361H 123.817 175.761 7.881 E362N-F361C-E362H 117.521 177.622 8.057 S363N-E362C-S363H 115.117 180.535 7.802 F364N-S363C-F364H 124.496 177.333 8.227 V365N-F364C-V365H 119.352 177.496 8.299 D366N-V365C-D366H 118.164 178.844 7.541 Y367N-D366C-Y367H 122.869 177.937 8.043 V368N-Y367C-V368H 106.798 178.547 7.558 A369N-V368C-A369H 127.402 175.800 7.332 V370N-A369C-V370H 121.005 178.178 8.291 E371N-V370C-E371H 127.964 176.589 9.275 Q372N-E371C-Q372H 122.796 175.499 8.664 L373N-Q372C-L373H 128.028 175.448 8.904 D374N-L373C-D374H 121.135 174.153 7.690 G375N-D374C-G375H 109.130 176.186 8.923 D376N-G375C-D376H 120.510 176.329 8.310 N377N-D376C-N377H 119.232 175.757 8.422 K378N-N377C-K378H 116.556 174.237 6.766 Y379N-K378C-Y379H 121.644 174.823 8.144 D380N-Y379C-D380H 127.060 174.523 7.777 A381N-D380C-A381H 131.240 173.157 7.743 G382N-A381C-G382H 108.348 177.529 7.728 E383N-G382C-E383H 120.520 177.336 8.330 H384N-E383C-H384H 116.818 176.803 7.447 G385N-H384C-G385H 109.293 176.183 7.694 L386N-G385C-L386H 120.334 172.759 8.009 Q387N-L386C-Q387H 123.246 178.605 9.401 E388N-Q387C-E388H 122.365 175.522 9.067 A389N-E388C-A389H 127.536 177.971 9.150 E390N-A389C-E390H 119.313 174.086 8.628 K391N-E390C-K391H 123.900 173.764 8.793 G392N-K391C-G392H 110.121 174.274 7.163 V393N-G392C-V393H 117.824 170.785 7.722 K394N-V393C-K394H 121.517 176.125 8.857 F395N-K394C-F395H 119.656 175.554 8.167 L396N-F395C-L396H 123.684 175.018 9.190 T397N-L396C-T397H 109.156 178.117 8.588 L398N-T397C-L398H 124.245 173.487 8.394 V401N-P400C-V401H 115.000 174.473 7.939 L402N-V401C-L402H 127.443 173.030 9.296 H403N-L402C-H403H 128.470 175.160 9.546 L404N-H403C-L404H 121.535 174.031 8.797 Q405N-L404C-Q405H 122.807 175.978 9.039 L406N-Q405C-L406H 123.310 174.246 8.405 M407N-L406C-M407H 123.605 178.199 8.122 R408N-M407C-R408H 123.676 175.289 8.428 F409N-R408C-F409H 117.285 174.959 8.198 M410N-F409C-M410H 120.718 175.466 8.537 Y411N-M410C-Y411H 123.672 173.868 8.567 D412N-Y411C-D412H 128.831 174.411 8.202 Q414N-P413C-Q414H 116.180 178.406 7.909 T415N-Q414C-T415H 106.284 177.711 6.979 D416N-T415C-D416H 122.347 174.715 7.994 Q417N-D416C-Q417H 114.174 174.080 7.081 N418N-Q417C-N418H 120.922 174.182 8.654 I419N-N418C-I419H 120.781 174.966 8.981 K420N-I419C-K420H 123.676 174.409 8.172 I421N-K420C-I421H 127.479 175.916 9.155 N422N-I421C-N422H 126.858 176.236 8.976 D423N-N422C-D423H 117.125 173.835 7.129 R424N-D423C-R424H 122.482 174.746 8.659 F425N-R424C-F425H 129.857 176.224 9.301 E426N-F425C-E426H 126.018 173.439 7.452 F427N-E426C-F427H 115.621 173.739 5.707 E429N-P428C-E429H 119.696 177.127 8.883 Q430N-E429C-Q430H 116.135 175.393 7.759 L431N-Q430C-L431H 127.149 173.596 9.412 L433N-P432C-L433H 123.630 178.252 8.847 D434N-L433C-D434H 121.538 177.350 8.094 E435N-D434C-E435H 114.600 178.730 8.196 F436N-E435C-F436H 117.542 176.330 7.613 L437N-F436C-L437H 119.245 174.672 7.222 Q438N-L437C-Q438H 121.268 178.404 8.577 K439N-Q438C-K439H 117.442 175.804 7.839 T440N-K439C-T440H 118.005 175.497 8.391 D441N-T440C-D441H 121.633 173.246 8.828 K443N-P442C-K443H 115.051 177.742 8.088 D444N-K443C-D444H 117.791 176.394 7.470 A446N-P445C-A446H 130.604 177.127 9.250 N447N-A446C-N447H 121.502 174.918 7.630 Y448N-N447C-Y448H 125.414 174.234 8.613 I449N-Y448C-I449H 123.349 174.954 9.627 L450N-I449C-L450H 129.593 176.379 8.871 V453N-A452C-V453H 120.200 175.457 9.284 H456N-V455C-H456H 127.801 175.154 8.866 S457N-H456C-S457H 121.650 173.846 8.028 G458N-S457C-G458H 112.023 173.279 7.917 D459N-G458C-D459H 120.581 172.716 8.323 N460N-D459C-N460H 116.230 175.622 8.338 G462N-H461C-G462H 110.325 175.881 8.225 G463N-G462C-G463H 110.473 174.058 8.362 H464N-G463C-H464H 119.856 172.212 8.078 Y465N-H464C-Y465H 127.794 173.331 8.649 V467N-V466C-V467H 118.850 172.785 7.914 Y468N-V467C-Y468H 127.524 171.363 9.144 L469N-Y468C-L469H 124.485 175.413 9.363 N470N-L469C-N470H 119.192 175.578 7.099 K472N-P471C-K472H 113.181 178.752 8.446 G473N-K472C-G473H 109.152 177.337 8.231 D474N-G473C-D474H 116.056 172.682 7.799 G475N-D474C-G475H 110.553 177.482 8.903 K476N-G475C-K476H 121.197 173.503 7.154 W477N-K476C-W477H 125.868 175.664 8.841 C478N-W477C-C478H 117.748 177.157 9.363 K479N-C478C-K479H 125.126 172.000 9.313 F480N-K479C-F480H 126.264 174.213 9.235 D481N-F480C-D481H 129.073 174.812 8.811 D482N-D481C-D482H 119.298 175.191 8.267 D483N-D482C-D483H 121.355 176.237 9.253 V484N-D483C-V484H 123.556 175.106 8.013 V485N-V484C-V485H 131.118 174.214 8.355 S486N-V485C-S486H 120.520 175.808 8.736 R487N-S486C-R487H 123.986 173.816 8.833 C488N-R487C-C488H 119.886 175.994 8.481 T489N-C488C-T489H 111.281 172.646 8.504 K490N-T489C-K490H 121.344 175.570 8.660 E491N-K490C-E491H 117.812 177.487 8.245 E492N-E491C-E492H 116.198 176.800 6.834 A493N-E492C-A493H 116.195 175.376 6.296 I494N-A493C-I494H 116.983 177.029 7.121 E495N-I494C-E495H 119.020 175.409 7.464 H496N-E495C-H496H 117.460 179.601 8.408 N497N-H496C-N497H 114.537 176.211 8.004 Y498N-N497C-Y498H 121.030 177.606 7.748 G499N-Y498C-G499H 107.283 176.680 8.504 G500N-G499C-G500H 106.606 173.311 8.152 H501N-G500C-H501H 119.384 173.237 8.164 D502N-H501C-D502H 122.350 175.102 8.233 D503N-D502C-D503H 120.348 175.910 8.308 D504N-D503C-D504H 120.392 176.043 8.207 L505N-D504C-L505H 121.587 176.439 8.163 S506N-L505C-S506H 116.104 177.731 8.268 V507N-S506C-V507H 120.796 175.157 7.932 R508N-V507C-R508H 122.980 176.499 8.137 T511N-C510C-T511H 120.503 174.124 7.841 N512N-T511C-N512H 117.229 173.615 8.545 A513N-N512C-A513H 120.480 174.339 7.597 Y514N-A513C-Y514H 114.172 176.152 8.795 M515N-M514C-M515H 124.224 173.749 7.205 L516N-M515C-L516H 126.368 171.848 9.133 V517N-L516C-V517H 119.697 174.998 8.500 Y518N-V517C-Y518H 127.242 175.520 9.202 I519N-Y518C-I519H 120.019 174.358 9.563 R520N-I519C-R520H 132.507 175.508 9.264 E521N-R520C-E521H 130.696 177.828 9.183 S522N-E521C-S522H 112.451 179.083 8.376 K523N-S522C-K523H 118.988 175.729 7.514 L524N-K523C-L524H 125.117 176.604 7.388 S525N-L524C-S525H 111.133 177.766 8.481 E526N-S525C-E526H 121.572 175.440 7.353 V527N-E526C-V527H 121.180 178.852 8.596 L528N-V527C-L528H 114.023 176.998 7.936 Q529N-L528C-Q529H 119.504 175.749 6.552 A530N-Q529C-A530H 125.118 174.357 8.381 V531N-A530C-V531H 122.449 177.485 8.298 T532N-V531C-T532H 119.981 175.929 9.463 D535N-H534C-D535H 117.264 175.992 7.465 I536N-D535C-I536H 119.973 174.421 7.005 Q538N-P537C-Q538H 126.145 177.960 8.855 Q539N-Q538C-Q539H 116.401 177.718 8.988 L540N-Q539C-L540H 121.525 178.597 7.039 V541N-L540C-V541H 119.149 177.337 7.151 E542N-V541C-E542H 116.734 178.355 8.279 R543N-E542C-R543H 120.758 179.341 7.497 L544N-R543C-L544H 119.363 179.483 8.205 E547N-E546C-E547H 119.702 180.683 8.517 K548N-E547C-K548H 122.901 179.297 8.088 R549N-K548C-R549H 118.525 178.292 7.829 I550N-R549C-I550H 120.713 179.302 8.194 E551N-I550C-E551H 120.529 179.021 7.955 A552N-E551C-A552H 121.164 178.665 7.799 Q553N-A552C-Q553H 118.170 179.545 7.755 K554N-Q553C-K554H 120.031 177.479 7.886 R555N-K554C-R555H 120.329 177.659 7.856 K556N-R555C-K556H 121.475 176.993 7.962 E557N-K556C-E557H 120.892 177.135 8.131 R558N-E557C-R558H 120.819 176.508 8.051 Q559N-R558C-Q559H 122.331 175.880 8.290 E560N-Q559C-E560H 127.865 174.954 7.947 ; 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 . . CO 13 CO . . . ppm . . . . . . 51188 5 2 . . N 15 NH . . . ppm . . . . . . 51188 5 3 . . HN 1 HN . . . ppm . . . . . . 51188 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 . . 51188 5 stop_ save_