######################### # 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 51819 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 1 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.676 8.617 S638N-H 115.738 8.108 E639N-H 122.690 8.490 A640N-H 124.867 8.210 T641N-H 113.481 7.985 E642N-H 123.038 8.313 E643N-H 122.316 8.310 I644N-H 122.555 8.048 A645N-H 128.135 8.249 A646N-H 123.019 8.051 L647N-H 120.082 7.970 D648N-H 119.992 8.105 Q649N-H 121.121 7.800 F651N-H 114.235 6.837 E652N-H 115.386 8.944 K653N-H 119.049 7.641 C654N-H 115.120 8.994 F655N-H 124.424 9.796 I656N-H 128.036 8.141 T658N-H 108.134 7.805 E659N-H 124.895 8.036 A660N-H 120.620 8.948 L661N-H 113.669 7.801 G662N-H 106.905 7.760 D664N-H 121.024 7.935 R665N-H 117.684 7.658 E666N-H 119.458 7.545 G667N-H 106.876 7.707 L668N-H 119.710 6.901 D669N-H 122.184 8.387 T671N-H 113.059 8.013 R675N-H 113.102 7.004 Q676N-H 120.711 7.871 L677N-H 122.368 8.949 F679N-H 121.690 6.749 R680N-H 111.413 8.195 N681N-H 117.865 8.002 Y682N-H 119.268 8.038 I684N-H 122.033 7.554 K685N-H 125.186 7.724 L686N-H 126.981 9.034 N687N-H 118.661 8.662 V688N-H 125.508 9.010 S689N-H 125.498 8.873 S691N-H 109.309 8.063 G692N-H 109.751 7.327 I693N-H 120.009 8.227 F694N-H 126.205 9.224 C695N-H 120.338 8.846 Q696N-H 123.535 8.613 F697N-H 124.256 8.303 V700N-H 119.709 8.514 S701N-H 114.624 7.882 D702N-H 120.711 7.871 A703N-H 120.416 6.655 K704N-H 117.494 7.858 R705N-H 118.615 7.473 F706N-H 120.576 7.701 Y707N-H 119.037 8.401 E708N-H 118.465 7.795 E709N-H 120.213 7.740 G710N-H 107.571 7.528 T711N-H 114.803 7.967 V712N-H 112.512 8.593 E713N-H 124.446 8.389 I714N-H 127.283 8.594 L715N-H 124.435 9.194 N716N-H 107.952 8.665 R717N-H 120.717 7.976 S718N-H 116.763 8.244 L719N-H 128.737 9.187 I721N-H 115.109 6.878 K722N-H 125.681 9.121 V724N-H 121.369 7.309 F725N-H 125.702 8.265 E726N-H 122.166 8.503 K727N-H 123.360 8.444 R728N-H 123.360 8.444 N729N-H 120.534 8.491 E730N-H 121.640 8.376 T731N-H 116.249 8.170 V732N-H 123.621 8.092 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 1 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 2 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.620 8.645 S638N-H 115.732 8.141 E639N-H 122.706 8.523 A640N-H 124.843 8.241 T641N-H 113.405 8.011 E642N-H 122.989 8.347 E643N-H 122.225 8.336 I644N-H 122.369 8.063 A645N-H 127.996 8.271 A646N-H 122.902 8.069 L647N-H 120.002 7.990 D648N-H 119.972 8.138 Q649N-H 121.033 7.828 F651N-H 114.303 6.881 E652N-H 115.462 8.998 K653N-H 119.074 7.704 C654N-H 115.221 9.043 F655N-H 124.487 9.843 I656N-H 128.099 8.202 T658N-H 108.150 7.859 E659N-H 124.890 8.078 A660N-H 120.635 8.984 L661N-H 113.747 7.857 G662N-H 106.925 7.816 D664N-H 121.059 7.984 R665N-H 117.716 7.708 E666N-H 119.445 7.590 G667N-H 106.871 7.756 L668N-H 119.971 6.926 D669N-H 122.140 8.399 T671N-H 113.094 8.065 Q672N-H 119.664 7.198 R675N-H 113.132 7.057 Q676N-H 120.855 7.922 L677N-H 122.461 8.983 F679N-H 121.724 6.815 R680N-H 111.513 8.242 N681N-H 117.835 8.047 Y682N-H 119.233 8.097 I684N-H 122.042 7.612 K685N-H 125.239 7.784 L686N-H 127.003 9.055 N687N-H 118.770 8.719 V688N-H 125.475 9.032 S689N-H 125.452 8.916 S691N-H 109.392 8.119 G692N-H 109.706 7.381 I693N-H 120.089 8.278 F694N-H 126.275 9.266 C695N-H 120.403 8.901 Q696N-H 123.570 8.664 F697N-H 124.159 8.350 V700N-H 119.784 8.559 S701N-H 114.610 7.917 D702N-H 120.565 7.920 A703N-H 120.498 6.714 K704N-H 117.508 7.923 R705N-H 118.691 7.534 F706N-H 120.612 7.752 Y707N-H 119.065 8.446 E708N-H 118.429 7.842 E709N-H 120.201 7.792 G710N-H 107.588 7.570 T711N-H 114.834 8.020 V712N-H 112.725 8.654 E713N-H 124.561 8.419 I714N-H 127.229 8.634 L715N-H 124.465 9.229 N716N-H 108.042 8.702 R717N-H 120.677 8.017 S718N-H 116.792 8.272 L719N-H 128.731 9.226 I721N-H 115.128 6.932 K722N-H 125.709 9.181 V724N-H 121.332 7.363 F725N-H 125.707 8.287 E726N-H 122.139 8.542 K727N-H 123.256 8.466 R728N-H 123.256 8.466 N729N-H 120.507 8.515 E730N-H 121.611 8.403 T731N-H 116.106 8.193 V732N-H 123.458 8.107 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 2 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 3 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.687 8.620 S638N-H 115.741 8.111 E639N-H 122.694 8.493 A640N-H 124.865 8.213 T641N-H 113.482 7.986 E642N-H 123.038 8.316 E643N-H 122.307 8.313 I644N-H 122.559 8.049 A645N-H 128.121 8.249 A646N-H 123.008 8.050 L647N-H 120.061 7.969 D648N-H 119.941 8.106 Q649N-H 121.109 7.797 F651N-H 114.268 6.843 E652N-H 115.385 8.941 K653N-H 119.030 7.644 C654N-H 115.058 8.994 F655N-H 124.467 9.808 I656N-H 128.032 8.153 T658N-H 108.128 7.804 E659N-H 124.876 8.041 A660N-H 120.623 8.950 L661N-H 113.681 7.803 G662N-H 106.906 7.764 D664N-H 121.020 7.937 R665N-H 117.686 7.662 E666N-H 119.446 7.549 G667N-H 106.812 7.702 L668N-H 119.694 6.899 D669N-H 122.190 8.397 T671N-H 113.089 8.016 R675N-H 113.132 7.011 Q676N-H 120.811 7.877 L677N-H 122.368 8.952 F679N-H 121.688 6.752 R680N-H 111.412 8.197 N681N-H 117.858 8.005 Y682N-H 119.272 8.041 I684N-H 122.031 7.557 K685N-H 125.127 7.722 L686N-H 126.907 9.033 N687N-H 118.741 8.666 V688N-H 125.558 9.011 S689N-H 125.443 8.864 S691N-H 109.281 8.044 G692N-H 109.743 7.331 I693N-H 120.011 8.243 F694N-H 126.243 9.238 C695N-H 120.382 8.858 Q696N-H 123.532 8.612 F697N-H 124.243 8.304 V700N-H 119.696 8.517 S701N-H 114.633 7.883 D702N-H 120.677 7.870 A703N-H 120.409 6.655 K704N-H 117.503 7.858 R705N-H 118.628 7.475 F706N-H 120.588 7.704 Y707N-H 119.030 8.403 E708N-H 118.468 7.797 E709N-H 120.204 7.742 G710N-H 107.607 7.531 T711N-H 114.807 7.969 V712N-H 112.512 8.597 E713N-H 124.464 8.393 I714N-H 127.274 8.596 L715N-H 124.444 9.197 N716N-H 107.952 8.669 R717N-H 120.717 7.977 S718N-H 116.767 8.246 L719N-H 128.741 9.191 I721N-H 115.090 6.882 K722N-H 125.679 9.126 V724N-H 121.366 7.308 F725N-H 125.693 8.270 E726N-H 122.163 8.502 K727N-H 123.337 8.442 R728N-H 123.337 8.442 N729N-H 120.541 8.493 E730N-H 121.632 8.378 T731N-H 116.241 8.170 V732N-H 123.618 8.093 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 3 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 4 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.646 8.648 S638N-H 115.737 8.142 E639N-H 122.714 8.528 A640N-H 124.851 8.243 T641N-H 113.417 8.013 E642N-H 123.001 8.353 E643N-H 122.238 8.343 I644N-H 122.382 8.066 A645N-H 128.006 8.269 A646N-H 122.915 8.065 L647N-H 120.026 7.990 D648N-H 119.918 8.140 Q649N-H 121.024 7.823 F651N-H 114.350 6.893 E652N-H 115.417 8.976 K653N-H 119.006 7.713 C654N-H 115.130 9.042 F655N-H 124.512 9.863 I656N-H 128.097 8.219 T658N-H 108.132 7.856 E659N-H 124.858 8.081 A660N-H 120.646 8.984 L661N-H 113.756 7.859 G662N-H 106.930 7.819 D664N-H 121.051 7.987 R665N-H 117.707 7.712 E666N-H 119.431 7.595 G667N-H 106.839 7.752 L668N-H 119.972 6.929 D669N-H 122.118 8.410 T671N-H 113.061 8.063 Q672N-H 119.684 7.197 R675N-H 113.134 7.063 Q676N-H 120.866 7.931 L677N-H 122.475 8.984 F679N-H 121.717 6.818 R680N-H 111.512 8.245 N681N-H 117.851 8.049 Y682N-H 119.236 8.093 I684N-H 122.049 7.610 K685N-H 125.194 7.779 L686N-H 126.898 9.057 N687N-H 118.879 8.722 V688N-H 125.557 9.026 S689N-H 125.351 8.903 S691N-H 109.349 8.086 G692N-H 109.680 7.384 I693N-H 120.085 8.299 F694N-H 126.284 9.284 C695N-H 120.500 8.917 Q696N-H 123.576 8.661 F697N-H 124.161 8.341 V700N-H 119.703 8.555 S701N-H 114.645 7.910 D702N-H 120.606 7.913 A703N-H 120.509 6.715 K704N-H 117.512 7.915 R705N-H 118.666 7.533 F706N-H 120.605 7.757 Y707N-H 119.064 8.445 E708N-H 118.478 7.844 E709N-H 120.211 7.794 G710N-H 107.597 7.575 T711N-H 114.853 8.019 V712N-H 112.710 8.652 E713N-H 124.564 8.425 I714N-H 127.221 8.637 L715N-H 124.460 9.228 N716N-H 108.036 8.708 R717N-H 120.696 8.019 S718N-H 116.826 8.275 L719N-H 128.749 9.234 I721N-H 115.152 6.939 K722N-H 125.701 9.178 V724N-H 121.336 7.357 F725N-H 125.753 8.299 E726N-H 122.191 8.527 K727N-H 123.281 8.463 R728N-H 123.281 8.463 N729N-H 120.516 8.518 E730N-H 121.610 8.406 T731N-H 116.107 8.195 V732N-H 123.469 8.115 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 4 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name 5 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.674 8.618 S638N-H 115.740 8.108 E639N-H 122.695 8.492 A640N-H 124.850 8.212 T641N-H 113.450 7.982 E642N-H 122.992 8.310 E643N-H 122.295 8.309 I644N-H 122.534 8.049 A645N-H 128.120 8.252 A646N-H 123.020 8.057 L647N-H 120.121 7.970 D648N-H 120.030 8.104 Q649N-H 121.182 7.818 F651N-H 114.211 6.831 E652N-H 115.431 8.963 K653N-H 119.144 7.639 C654N-H 115.283 9.000 F655N-H 124.327 9.758 I656N-H 127.999 8.108 T658N-H 108.261 7.819 E659N-H 124.966 8.036 A660N-H 120.603 8.947 L661N-H 113.626 7.798 G662N-H 106.899 7.752 D664N-H 121.061 7.931 R665N-H 117.690 7.648 E666N-H 119.493 7.536 G667N-H 106.905 7.719 L668N-H 119.805 6.912 D669N-H 122.169 8.359 T671N-H 113.103 8.016 L673N-H 119.350 7.756 R675N-H 113.083 6.997 Q676N-H 120.716 7.869 L677N-H 122.339 8.944 F679N-H 121.702 6.743 R680N-H 111.398 8.190 N681N-H 117.860 8.001 Y682N-H 119.275 8.039 I684N-H 122.044 7.552 K685N-H 125.309 7.736 L686N-H 127.352 9.052 N687N-H 118.359 8.657 V688N-H 125.355 9.017 S689N-H 125.794 8.922 G692N-H 109.848 7.321 I693N-H 120.018 8.173 F694N-H 126.146 9.172 C695N-H 120.064 8.804 Q696N-H 123.566 8.625 F697N-H 124.261 8.312 V700N-H 119.734 8.517 S701N-H 114.617 7.881 D702N-H 120.716 7.869 A703N-H 120.404 6.655 K704N-H 117.475 7.859 R705N-H 118.625 7.469 F706N-H 120.582 7.696 Y707N-H 119.020 8.400 E708N-H 118.441 7.799 E709N-H 120.205 7.735 G710N-H 107.561 7.522 T711N-H 114.811 7.960 V712N-H 112.496 8.586 E713N-H 124.415 8.385 I714N-H 127.291 8.589 L715N-H 124.414 9.190 N716N-H 107.939 8.663 R717N-H 120.664 7.969 S718N-H 116.743 8.237 L719N-H 128.706 9.182 I721N-H 115.067 6.870 K722N-H 125.621 9.106 V724N-H 121.332 7.312 F725N-H 125.702 8.242 E726N-H 122.205 8.545 K727N-H 123.263 8.459 R728N-H 123.263 8.459 N729N-H 120.491 8.490 E730N-H 121.622 8.378 T731N-H 115.994 8.180 V732N-H 123.182 8.001 A733N-H 129.752 8.387 A735N-H 122.992 8.310 E736N-H 119.320 8.075 R737N-H 122.099 8.115 K738N-H 121.634 8.114 R739N-H 122.099 8.115 R741N-H 122.434 8.272 S742N-H 117.563 8.263 V743N-H 121.425 8.062 S744N-H 121.065 8.331 G746N-H 109.237 8.365 G747N-H 108.663 8.104 V748N-H 118.930 7.848 H749N-H 124.246 8.427 Q751N-H 121.066 8.635 T752N-H 115.749 8.057 A753N-H 126.556 8.238 A754N-H 123.587 8.165 V755N-H 119.329 7.980 S756N-H 119.281 8.252 A757N-H 126.114 8.264 L758N-H 120.121 7.970 S759N-H 116.017 7.995 R760N-H 123.312 8.108 R761N-H 127.532 7.867 ; 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 15 102-133 . folded 31 ppm . . . . . . 51819 5 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name 6 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 110.664 8.623 S638N-H 115.743 8.114 E639N-H 122.699 8.496 A640N-H 124.852 8.217 T641N-H 113.445 7.985 E642N-H 122.921 8.321 E643N-H 122.263 8.316 I644N-H 122.467 8.048 A645N-H 128.056 8.249 A646N-H 122.937 8.049 L647N-H 120.100 7.974 D648N-H 119.879 8.104 Q649N-H 121.098 7.803 F651N-H 114.240 6.848 E652N-H 115.403 8.951 K653N-H 119.039 7.650 C654N-H 115.057 8.993 F655N-H 124.481 9.811 I656N-H 128.025 8.157 T658N-H 108.125 7.804 E659N-H 124.854 8.046 A660N-H 120.626 8.952 L661N-H 113.682 7.807 G662N-H 106.908 7.766 D664N-H 121.031 7.940 R665N-H 117.692 7.666 E666N-H 119.441 7.552 G667N-H 106.866 7.708 L668N-H 119.671 6.903 D669N-H 122.187 8.399 T671N-H 113.082 8.017 L673N-H 119.297 7.757 R675N-H 113.128 7.014 Q676N-H 120.714 7.874 L677N-H 122.345 8.955 F679N-H 121.696 6.756 R680N-H 111.423 8.201 N681N-H 117.856 8.008 Y682N-H 119.230 8.045 I684N-H 122.043 7.559 K685N-H 125.136 7.726 L686N-H 126.906 9.038 N687N-H 118.716 8.667 V688N-H 125.566 9.017 S689N-H 125.410 8.864 K690N-H 120.290 8.613 S691N-H 109.265 8.041 G692N-H 109.730 7.334 I693N-H 120.008 8.244 F694N-H 126.267 9.241 C695N-H 120.381 8.858 Q696N-H 123.521 8.613 F697N-H 124.215 8.304 V700N-H 119.672 8.519 S701N-H 114.662 7.886 D702N-H 120.714 7.874 A703N-H 120.405 6.657 K704N-H 117.521 7.857 R705N-H 118.611 7.478 F706N-H 120.586 7.707 Y707N-H 119.042 8.404 E708N-H 118.470 7.800 E709N-H 120.209 7.744 G710N-H 107.573 7.532 T711N-H 114.825 7.972 V712N-H 112.519 8.598 E713N-H 124.419 8.397 I714N-H 127.281 8.599 L715N-H 124.432 9.199 N716N-H 107.965 8.672 R717N-H 120.694 7.976 S718N-H 116.751 8.248 L719N-H 128.731 9.195 I721N-H 115.133 6.887 K722N-H 125.678 9.127 V724N-H 121.377 7.311 F725N-H 125.711 8.263 E726N-H 122.247 8.552 K727N-H 123.297 8.451 R728N-H 123.297 8.451 N729N-H 120.523 8.495 E730N-H 121.693 8.375 T731N-H 116.198 8.194 V732N-H 123.386 8.028 A733N-H 129.879 8.401 A735N-H 122.921 8.321 E736N-H 119.486 8.101 R737N-H 122.119 8.123 K738N-H 121.636 8.123 R739N-H 122.119 8.123 R741N-H 122.552 8.284 S742N-H 117.646 8.280 V743N-H 121.447 8.073 S744N-H 121.105 8.342 G746N-H 109.245 8.370 G747N-H 108.688 8.113 V748N-H 118.949 7.857 H749N-H 124.346 8.430 Q751N-H 121.078 8.642 T752N-H 115.765 8.064 A753N-H 126.574 8.243 A754N-H 123.613 8.172 V755N-H 119.363 7.988 S756N-H 119.300 8.260 A757N-H 126.154 8.272 L758N-H 120.100 7.974 S759N-H 116.036 8.004 R760N-H 123.332 8.117 R761N-H 127.547 7.873 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 6 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name 7 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 111.186 8.634 S638N-H 116.338 8.135 E639N-H 123.349 8.521 A640N-H 125.563 8.294 T641N-H 113.971 8.000 E643N-H 122.826 8.328 I644N-H 122.887 8.054 A645N-H 128.655 8.267 A646N-H 123.613 8.074 D648N-H 120.891 8.150 Q649N-H 121.704 7.857 F651N-H 114.903 6.873 E652N-H 116.186 9.036 K653N-H 119.796 7.724 C654N-H 116.107 9.066 F655N-H 124.883 9.782 I656N-H 128.655 8.267 T658N-H 108.907 7.890 E659N-H 125.659 8.076 A660N-H 121.213 8.974 L661N-H 114.419 7.867 G662N-H 107.540 7.818 D664N-H 121.710 7.991 R665N-H 118.367 7.706 E666N-H 120.108 7.584 G667N-H 107.502 7.779 L668N-H 120.652 6.924 T671N-H 113.779 8.088 Q672N-H 120.372 7.200 R675N-H 113.703 7.063 Q676N-H 121.423 7.931 L677N-H 123.179 8.966 F679N-H 122.391 6.835 R680N-H 112.174 8.246 N681N-H 118.430 8.047 Y682N-H 119.784 8.105 I684N-H 122.677 7.622 K685N-H 126.076 7.829 L686N-H 128.237 9.077 N687N-H 119.006 8.735 V688N-H 125.761 9.016 S689N-H 126.528 9.005 G692N-H 110.403 7.381 I693N-H 120.819 8.195 F694N-H 126.843 9.194 C695N-H 120.771 8.842 Q696N-H 124.245 8.701 F697N-H 124.725 8.392 V700N-H 120.402 8.557 S701N-H 115.221 7.899 D702N-H 121.267 7.919 A703N-H 121.189 6.738 K704N-H 118.123 7.942 R705N-H 119.361 7.542 F706N-H 121.277 7.757 Y707N-H 119.706 8.446 E708N-H 119.072 7.849 E709N-H 120.832 7.798 G710N-H 108.189 7.568 T711N-H 115.440 8.018 V712N-H 113.549 8.661 I714N-H 127.782 8.625 L715N-H 125.099 9.217 N716N-H 108.720 8.699 R717N-H 121.313 8.028 S718N-H 117.440 8.261 L719N-H 129.361 9.224 I721N-H 115.717 6.934 K722N-H 126.306 9.170 V724N-H 121.909 7.372 F725N-H 125.442 8.234 E726N-H 122.793 8.577 K727N-H 123.666 8.465 R728N-H 123.666 8.465 N729N-H 121.008 8.501 E730N-H 122.142 8.403 T731N-H 116.238 8.178 V732N-H 123.377 7.988 A733N-H 130.069 8.351 A735N-H 123.605 8.339 E736N-H 119.784 8.105 R737N-H 122.496 8.111 K738N-H 121.923 8.074 R739N-H 122.496 8.111 R741N-H 122.995 8.259 V743N-H 121.902 8.070 S744N-H 121.399 8.326 G746N-H 109.795 8.373 G747N-H 109.307 8.130 V748N-H 119.506 7.855 H749N-H 125.298 8.405 Q751N-H 121.517 8.668 T752N-H 115.961 8.052 A753N-H 127.174 8.219 A754N-H 124.037 8.159 V755N-H 119.532 7.957 S756N-H 119.662 8.244 A757N-H 126.360 8.273 L758N-H 120.754 7.997 S759N-H 116.512 8.016 R760N-H 123.870 8.123 R761N-H 128.137 7.883 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 7 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 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 51819 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name 8 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 G637N-H 111.212 8.632 S638N-H 116.331 8.136 E639N-H 123.353 8.526 A640N-H 125.557 8.297 T641N-H 113.933 7.997 E643N-H 122.779 8.334 I644N-H 122.789 8.043 A645N-H 128.489 8.248 A646N-H 123.464 8.040 D648N-H 120.470 8.136 Q649N-H 121.537 7.812 F651N-H 115.042 6.905 E652N-H 116.069 8.979 K653N-H 119.635 7.739 C654N-H 115.748 9.047 F655N-H 125.175 9.868 I656N-H 128.759 8.246 T658N-H 108.756 7.864 E659N-H 125.426 8.085 A660N-H 121.266 8.973 L661N-H 114.466 7.870 G662N-H 107.528 7.828 D664N-H 121.687 7.996 R665N-H 118.342 7.719 E666N-H 120.040 7.602 G667N-H 107.380 7.758 L668N-H 120.413 6.963 D669N-H 122.749 8.391 T671N-H 113.664 8.081 Q672N-H 120.383 7.206 R675N-H 113.778 7.080 Q676N-H 121.466 7.938 L677N-H 123.203 8.972 F679N-H 122.368 6.843 R680N-H 112.188 8.253 N681N-H 118.438 8.051 Y682N-H 119.818 8.115 I684N-H 122.678 7.628 K685N-H 125.806 7.800 L686N-H 127.504 9.043 N687N-H 119.639 8.737 V688N-H 126.157 9.006 S689N-H 125.833 8.893 S691N-H 109.993 8.077 G692N-H 110.244 7.393 I693N-H 120.745 8.313 F694N-H 126.921 9.288 C695N-H 121.189 8.940 Q696N-H 124.257 8.671 F697N-H 124.695 8.346 V700N-H 120.293 8.553 S701N-H 115.290 7.894 D702N-H 121.229 7.912 A703N-H 121.172 6.731 K704N-H 118.128 7.924 R705N-H 119.326 7.547 F706N-H 121.232 7.765 Y707N-H 119.697 8.442 E708N-H 119.101 7.847 E709N-H 120.800 7.801 G710N-H 108.178 7.577 T711N-H 115.509 8.029 V712N-H 113.490 8.668 I714N-H 127.773 8.634 L715N-H 125.115 9.220 N716N-H 108.724 8.707 R717N-H 121.287 8.030 S718N-H 117.460 8.264 L719N-H 129.386 9.239 I721N-H 115.806 6.960 K722N-H 126.331 9.188 V724N-H 121.941 7.367 F725N-H 125.432 8.237 E726N-H 122.954 8.570 K727N-H 123.842 8.451 R728N-H 123.842 8.451 N729N-H 121.085 8.506 E730N-H 122.254 8.395 T731N-H 116.532 8.201 V732N-H 123.639 8.017 A733N-H 130.259 8.386 A735N-H 123.582 8.345 E736N-H 119.930 8.138 R737N-H 122.515 8.128 K738N-H 122.012 8.116 R739N-H 122.515 8.128 R741N-H 123.091 8.271 V743N-H 121.913 8.082 S744N-H 121.483 8.334 G746N-H 109.826 8.375 G747N-H 109.349 8.139 V748N-H 119.520 7.863 H749N-H 125.266 8.417 Q751N-H 121.553 8.668 T752N-H 116.025 8.056 A753N-H 127.088 8.231 A754N-H 124.190 8.169 V755N-H 119.678 7.979 S756N-H 119.735 8.252 A757N-H 126.358 8.275 L758N-H 120.542 7.969 S759N-H 116.616 8.028 R760N-H 123.913 8.130 R761N-H 128.240 7.890 ; 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 15 102-133 . 'not observed' 31 ppm . . . . . . 51819 8 2 . . H 1 -2-11.2 . 'not observed' 13 ppm . . . . . . 51819 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 1 $software_1 . . 51819 8 stop_ save_