######################### # 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 30608 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name 'NOESY CM-CMHM' _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 "We used RASREC-Rosetta's internal refinement and Rosetta's relax protocol to re-refine the final models." _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 V35CG2-CG2-QG2 20.207 20.207 0.603 V35CG2-V47CG2-QG2 20.201 21.008 0.958 V46CG2-CG2-QG2 20.774 20.768 0.896 V47CG1-V35CG2-QG2 20.986 20.186 0.601 V47CG2-CG2-QG2 21.013 21.012 0.959 V47CG2-L62CD2-QD2 21.006 19.661 0.113 V47CG2-L79CD2-QD2 21.016 24.303 0.584 V48CG2-CG2-QG2 20.263 20.264 0.712 L55CD2-CD2-QD2 24.156 24.148 0.512 V58CG2-CG2-QG2 21.992 21.991 0.888 V61CG2-CG2-QG2 21.660 21.659 0.959 L62CD2-V47CG2-QG2 19.681 21.004 0.958 L62CD2-CD2-QD2 19.661 19.661 0.112 L62CD2-L79CD2-QD2 19.669 24.410 0.587 L62CD2-L584CD2-QD2 19.725 26.889 0.794 L79CD2-V46CG2-QG2 24.322 20.727 0.888 L79CD2-V47CG2-QG2 24.340 21.014 0.959 L79CD2-L62CD2-QD2 24.337 19.735 0.111 L79CD2-CD2-QD2 24.305 24.303 0.585 L79CD2-L584CD2-QD2 24.255 26.899 0.790 L80CD2-CD2-QD2 23.059 23.043 0.739 L578CD2-CD2-QD2 22.689 22.685 0.630 V583CG2-CG2-QG2 20.589 20.591 0.734 L584CD2-L62CD2-QD2 26.839 19.651 0.111 L584CD2-L79CD2-QD2 26.873 24.298 0.586 L584CD2-CD2-QD2 26.908 26.912 0.793 L591CD2-CD2-QD2 24.969 24.966 0.485 L591CD2-L608CD2-QD2 24.969 22.719 0.795 L608CD2-L591CD2-QD2 22.726 24.966 0.485 L608CD2-CD2-QD2 22.738 22.726 0.793 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 1 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 1 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 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 30608 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name 'NOESY CM-NHN' _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 'We used RASREC-Rosetta to calculate the structural ensemble.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 V35CG2-R34N-H 20.287 125.625 8.043 V35CG2-N-H 20.244 122.582 8.441 V35CG2-M36N-H 20.197 124.711 9.209 V46CG2-M36N-H 20.857 124.688 9.212 V46CG2-H38N-H 20.754 125.387 7.947 V46CG2-Q45N-H 20.856 126.081 8.862 V46CG2-N-H 20.799 124.184 9.547 V47CG2-N-H 20.992 128.453 9.560 V48CG2-N-H 20.262 126.704 8.945 V58CG2-D54N-H 21.982 120.938 8.421 V58CG2-N-H 21.988 122.266 7.716 V58CG2-I59N-H 21.963 119.841 8.537 V61CD2-N-H 21.671 123.049 7.644 V61CG2-L62N-H 21.678 119.640 8.341 L62CD2-N-H 19.675 119.663 8.342 L79CD2-V47N-H 24.316 128.348 9.563 L79CD2-N-H 24.370 128.029 9.604 L80CD2-N-H 23.064 123.413 8.962 V583CG2-N-H 20.612 119.500 9.424 V583CG2-L584N-H 20.594 133.006 9.657 L584CD2-L62N-H 26.880 119.600 8.338 L584CD2-N-H 26.859 133.031 9.641 L608CD2-N-H 22.679 122.294 8.109 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 2 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 2 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 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 30608 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name TROSY-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 F21N-P20C-F21H 119.897 176.416 8.004 A22N-F21C-A22H 125.715 175.460 8.099 K23N-A22C-K23H 121.121 177.225 8.215 S24N-K23C-S24H 116.906 176.363 8.319 T25N-S24C-T25H 115.976 174.929 8.133 A26N-T25C-A26H 126.158 174.392 8.147 A26N-T25C-A26H 126.301 175.508 8.140 R27N-A26C-R27H 120.134 177.579 8.234 S28N-R27C-S28H 116.351 175.990 8.096 F29N-S28C-F29H 121.709 174.122 8.012 D31N-P30CO-D31H 118.828 176.111 8.294 G32N-D31C-G32H 107.857 176.483 8.282 R34N-I33C-R34H 125.624 175.111 8.035 V35N-R34C-V35H 118.604 176.661 8.794 M36N-V35C-M36H 124.652 175.191 9.206 D37N-M36C-D37H 125.205 175.013 9.009 H38N-D37C-H38H 125.474 175.468 7.954 T40N-P39C-T40H 109.304 177.721 9.373 M41N-T40C-M41H 123.259 176.431 8.158 D43N-C-H 114.231 174.693 7.807 T44N-D43C-T44H 116.328 176.865 7.588 V46N-Q45C-V46H 124.188 173.571 9.553 V47N-V46C-V47H 128.416 173.680 9.560 V48N-V47C-V48H 126.694 173.977 8.950 I49N-V48C-I49H 127.613 175.993 8.921 K51N-P50C-K51H 121.267 176.689 8.347 S52N-K51C-S52H 119.117 176.109 8.364 A53N-S52C-A53H 124.808 174.622 7.544 L55N-D54C-L55H 128.805 176.191 8.536 S57N-Q56C-S57H 116.550 179.053 7.816 V58N-S57C-V58H 122.122 176.673 7.718 I59N-V58C-I59H 119.733 177.689 8.528 S60N-I59C-S60H 118.375 179.304 8.095 V61N-S60C-V61H 122.955 177.243 7.659 L62N-V61C-L62H 119.608 178.795 8.336 A64N-T63C-A64H 122.423 175.318 7.056 K65N-A64C-K65H 119.057 180.520 7.941 G66N-K65C-G66H 109.406 180.316 9.279 K67N-G66C-K67H 119.680 176.160 8.183 E68N-K67C-E68H 119.251 179.977 7.727 A69N-E68C-A69H 123.074 177.907 7.822 G70N-A69C-G70H 103.218 179.886 7.681 Q72N-P71C-Q72H 115.821 177.950 8.638 G73N-Q72C-G73H 108.852 176.091 7.258 R74N-G73C-R74H 118.961 172.722 8.377 N75N-R74C-N75H 119.520 173.382 7.301 F77N-K76C-F77H 118.659 174.420 8.984 I78N-F77C-I78H 125.101 174.962 9.067 L79N-I78C-L79H 128.109 174.040 9.607 L80N-L79C-L80H 123.140 175.387 8.948 S81N-L80C-S81H 116.657 175.528 8.656 G82N-S81C-G82H 112.316 175.174 8.349 E87N-A86C-E87H 119.408 176.168 8.294 L91N-N90C-L91H 122.249 174.955 7.955 L91N-N90CO-L91H 121.781 174.989 7.942 A571N-Q570C-A571H 126.115 174.564 8.362 A573N-G572C-A573H 124.069 173.949 8.061 N575N-A574C-N575H 117.815 177.566 8.254 S577N-C-H 118.157 176.575 8.475 L578N-S577C-L578H 124.032 173.374 8.102 T579N-L578C-T579H 114.175 176.546 8.001 V583N-F582C-V583H 119.611 175.067 9.438 L584N-V583C-L584H 132.922 174.776 9.664 D585N-L584C-D585H 127.859 174.098 9.078 T586N-D585C-T586H 113.731 177.620 7.935 M587N-T586C-M587H 120.524 175.601 8.576 N588N-M587C-N588H 115.391 177.848 7.336 D589N-N588C-D589H 118.045 174.026 7.624 S590N-D589C-S590H 111.821 173.951 8.101 L591N-S590C-L591H 126.696 172.328 8.513 F600N-S599C-F600H 124.286 174.842 8.244 E606N-D605C-E606H 121.956 175.994 8.391 L608N-D607C-L608H 122.617 175.678 8.083 E621N-P620CO-E621H 121.521 175.999 8.514 K623N-A622C-K623H 126.755 176.517 7.864 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 3 2 . . C 13 CO . . 14 ppm . . . 173.5 . . 30608 3 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 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 30608 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name 'NOESY HNHAro-CMHM' _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 R34H-V35CG2-QG2 8.044 20.222 0.600 V35H-CG2-QG2 8.448 20.198 0.601 M36H-V46CG2-QG2 9.216 20.734 0.890 H38H-V46CG2-QG2 7.957 20.777 0.891 V46H-CG2-QG2 9.550 20.761 0.893 V47H-CG2-QG2 9.563 21.006 0.955 V48H-CG2-QG2 8.941 20.262 0.710 V48H-L79CD2-QD2 8.973 24.279 0.581 L55H-CD2-QD2 8.540 24.151 0.519 Q56H-L55CD2-QD2 8.287 24.180 0.520 V58H-CG2-QG2 7.711 22.007 0.886 S60H-V58CG2-QG2 8.095 21.966 0.886 S60H-V61CG2-QG2 8.080 21.685 0.958 V61H-CG2-QG2 7.639 21.668 0.957 L62H-V61CG2-QG2 8.346 21.670 0.958 L62H-CD2-QD2 8.351 19.661 0.112 L62H-L584CD2-QD2 8.378 26.902 0.789 L79H-CD2-QD2 9.586 24.344 0.585 V583H-CG2-QG2 9.421 20.578 0.733 L584H-V583CG2-QG2 9.652 20.605 0.732 L591H-CD2-QD2 8.577 24.955 0.486 L608H-CD2-QD2 8.106 22.710 0.794 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 4 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 4 3 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 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 30608 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name 'NOESY HM-CMHM' _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 V35QG2-CG2-QG2 0.603 20.220 0.602 V35QG2-V47CG2-QG2 0.595 21.024 0.958 V35QG2-V61CG2-QG2 0.611 21.677 0.957 V35QG2-L62CD2-QD2 0.598 19.685 0.113 V46QG2-CG2-QG2 0.895 20.778 0.895 V47QG2-V35CG2-QG2 0.961 20.210 0.604 V47QG2-CG2-QG2 0.959 21.023 0.958 V47QG2-L62CD2-QD2 0.960 19.654 0.113 V47QG2-L79CD2-QD2 0.959 24.324 0.584 L55QD2-CD2-QD2 0.511 24.161 0.511 V58QG2-CG2-QG2 0.889 22.005 0.888 V58QG2-V61CG2-QG2 0.884 21.677 0.958 V61QG2-V58CG2-QG2 0.965 21.952 0.888 V61QG2-CG2-QG2 0.959 21.674 0.958 L62QD2-V35CG2-QG2 0.110 20.189 0.601 L62QD2-V47CG2-QG2 0.112 21.036 0.958 L62QD2-V58CG2-QG2 0.103 22.069 0.883 L62QD2-V61CG2-QG2 0.112 21.794 0.952 L62QD2-CD2-QD2 0.112 19.661 0.112 L62QD2-L79CD2-QD2 0.115 24.326 0.587 L62QD2-L584CD2-QD2 0.119 26.918 0.791 L79QD2-CD2-QD2 0.586 24.318 0.585 L79QD2-L584CD2-QD2 0.581 26.925 0.792 L578QD2-CD2-QD2 0.629 22.688 0.628 V583QG2-CG2-QG2 0.733 20.559 0.732 L584QD2-L62CD2-QD2 0.798 19.644 0.113 L584QD2-L79CD2-QD2 0.785 24.325 0.585 L584QD2-CD2-QD2 0.797 26.925 0.792 L591QD2-CD2-QD2 0.485 24.980 0.484 L591QD2-L608CD2-QD2 0.488 22.732 0.793 L608QD2-L591CD2-QD2 0.795 24.982 0.485 L608QD2-CD2-QD2 0.793 22.743 0.792 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 5 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 5 3 . . H 1 H-methyl . . 3 ppm . . . 4.696 . . 30608 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 30608 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name TROSY-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 F21N-P20CA-F21H 119.954 62.990 8.011 F21N-CA-H 119.925 57.347 8.008 A22N-F21CA-A22H 125.676 57.258 8.097 A22N-CA-H 125.818 51.681 8.099 K23N-A22CA-K23H 121.361 51.586 8.210 K23N-CA-H 121.286 56.236 8.213 S24N-K23CA-S24H 117.178 55.947 8.315 S24N-CA-H 117.197 58.160 8.313 T25N-S24CA-T25H 116.183 58.041 8.119 T25N-CA-H 116.028 61.661 8.125 A26N-T25CA-A26H 126.266 61.685 8.141 A26N-CA-H 126.248 52.163 8.139 R27N-A26CA-R27H 120.117 52.085 8.232 R27N-CA-H 120.172 55.501 8.235 S28N-R27CA-S28H 116.697 55.472 8.094 S28N-CA-H 116.502 58.149 8.096 F29N-S28CA-F29H 121.937 58.164 8.006 F29N-CA-H 121.853 55.488 8.005 D31N-CA-H 118.932 54.680 8.299 G32N-D31CA-G32H 107.896 54.644 8.270 G32N-CA-H 107.981 44.679 8.277 R34N-I33CA-R34H 125.745 60.906 8.023 R34N-CA-H 125.814 54.276 8.027 M36N-V35CA-M36H 124.777 60.697 9.205 M36N-CA-H 124.769 53.589 9.202 D37N-M36CA-D37H 125.345 53.601 8.998 D37N-CA-H 125.316 55.117 9.000 H38N-D37CA-H38H 125.272 55.112 7.943 H38N-CA-H 125.508 55.959 7.943 T40N-CA-H 109.466 61.583 9.364 M41N-CA-H 123.219 56.408 8.164 D43N-CA-H 114.338 51.974 7.798 T44N-CA-H 116.436 62.565 7.582 Q45N-T44CA-Q45H 126.040 62.567 8.857 Q45N-CA-H 126.149 54.896 8.857 V46N-Q45CA-V46H 124.308 54.890 9.547 V46N-CA-H 124.281 61.610 9.545 V47N-V46C-V47H 128.626 61.624 9.555 V47N-CA-H 128.544 60.037 9.553 V48N-V47CA-V48H 126.907 60.030 8.941 V48N-CA-H 126.843 61.191 8.943 I49N-CA-H 127.709 57.764 8.914 K51N-P50CA-K51H 121.456 62.878 8.346 K51N-CA-H 121.489 55.966 8.345 S52N-K51CA-S52H 119.177 56.111 8.345 A53N-S52CA-A53H 124.842 58.236 7.528 A53N-CA-H 124.921 51.444 7.536 D54N-A53CA-D54H 120.874 51.423 8.402 D54N-CA-H 120.951 53.956 8.399 D54N-CA-H 120.814 52.885 8.403 L55N-D54CA-L55H 129.068 52.916 8.535 L55N-CA-H 129.070 58.140 8.532 Q56N-L55CA-Q56H 117.074 58.038 8.290 S57N-CA-H 116.660 61.406 7.810 V58N-S57CA-V58H 122.195 61.374 7.714 V58N-CA-H 122.215 66.523 7.706 I59N-V58CA-I59H 119.913 66.360 8.523 S60N-I59CA-S60H 118.398 65.698 8.090 S60N-CA-H 118.411 62.186 8.089 V61N-CA-H 123.122 65.913 7.649 L62N-V61CA-L62H 119.690 66.039 8.329 L62N-CA-H 119.866 52.976 8.342 T63N-L62CA-T63H 116.580 56.629 8.385 A64N-CA-H 122.515 54.661 7.047 K65N-A64CA-K65H 119.281 54.699 7.915 K65N-CA-H 119.132 58.744 7.924 G66N-K65CA-G66H 109.538 58.672 9.280 G66N-CA-H 109.579 46.622 9.277 K67N-G66CA-K67H 119.841 46.623 8.182 K67N-CA-H 119.873 59.017 8.178 E68N-K67CA-E68H 119.366 58.886 7.718 E68N-CA-H 119.376 58.029 7.718 A69N-E68CA-A69H 123.172 58.040 7.817 A69N-C-H 123.141 53.713 7.815 G70N-A69CA-G70H 103.320 53.678 7.674 G70N-CA-H 103.337 44.301 7.675 Q72N-P71CA-Q72H 115.948 64.704 8.633 Q72N-CA-H 115.916 55.251 8.633 G73N-Q72CA-G73H 109.004 55.242 7.255 G73N-CA-H 108.991 42.947 7.254 R74N-G73CA-R74H 119.152 42.917 8.373 N75N-R74CA-N75H 119.694 55.052 7.292 N75N-CA-H 119.643 51.661 7.292 K76N-CA-H 123.254 54.305 8.010 F77N-K76CA-F77H 118.752 54.282 8.983 F77N-CA-H 118.797 55.371 8.981 I78N-F77CA-I78H 125.267 55.343 9.064 I78N-CA-H 125.158 59.923 9.062 L79N-I78CA-L79H 128.482 59.946 9.604 L79N-CA-H 128.176 53.839 9.606 L80N-L79CA-L80H 123.377 53.898 8.946 L80N-CA-H 123.385 52.670 8.945 S81N-CA-H 116.785 56.882 8.654 G82N-S81CA-G82H 112.396 56.864 8.344 G82N-CA-H 112.364 44.486 8.342 D83N-G82CA-D83H 120.376 44.504 8.245 D83N-CA-H 120.303 53.458 8.244 T84N-D83CA-T84H 114.931 53.450 8.184 T84N-CA-H 114.920 61.654 8.181 S85N-T84CA-S85H 118.697 61.673 8.392 S85N-CA-H 118.696 58.518 8.392 A86N-S85CA-A86H 125.934 58.486 8.295 A86N-CA-H 125.929 52.451 8.295 L91N-N90CA-L91H 122.135 52.917 7.946 L91N-CA-H 122.113 54.893 7.944 A569N-CA-H 126.474 52.054 8.179 Q570N-A569CA-Q570H 120.523 52.002 8.441 Q570N-CA-H 120.467 55.302 8.440 A571N-Q570CA-A571H 126.399 55.300 8.375 A571N-CA-H 126.331 52.198 8.375 G572N-A571CA-G572H 109.095 52.193 8.334 G572N-CA-H 109.010 44.428 8.333 A573N-G572CA-A573H 124.134 44.297 8.052 A573N-CA-H 124.201 51.955 8.055 A574N-CA-H 123.143 52.020 8.232 N575N-A574CA-N575H 117.898 52.043 8.253 N575N-CA-H 117.890 52.793 8.251 R576N-N575CA-R576H 121.729 52.777 8.136 R576N-CA-H 121.695 55.514 8.135 S577N-CA-H 118.161 57.818 8.465 L578N-S577CA-L578H 124.108 57.796 8.096 L578N-CA-H 124.172 53.876 8.103 G581N-E580CA-G581H 108.460 51.881 8.109 G581N-CA-H 108.363 43.707 8.115 F582N-CA-H 117.714 56.586 8.438 F582N-CA-H 117.311 55.779 8.462 V583N-CA-H 119.480 60.204 9.422 L584N-V583CA-L584H 133.046 60.029 9.653 L584N-CA-H 133.016 52.734 9.659 D585N-L584CA-D585H 127.990 52.681 9.073 D585N-CA-H 128.023 52.063 9.075 T586N-D585CA-T586H 113.777 52.051 7.924 T586N-CA-H 113.797 64.481 7.926 T586N-M587CA-H 121.379 63.883 8.506 M587N-T586CA-M587H 120.686 64.413 8.571 M587N-CA-H 120.937 55.916 8.574 N588N-M587CA-N588H 115.460 55.784 7.333 N588N-CA-H 115.527 51.838 7.330 D589N-N588CA-D589H 118.219 51.809 7.614 D589N-CA-H 118.217 55.125 7.615 S590N-CA-H 111.919 56.243 8.095 L591N-S590CA-L591H 126.978 56.262 8.508 L591N-CA-H 126.809 53.509 8.507 F600N-CA-H 124.300 58.242 8.236 D607N-CA-H 120.394 54.247 8.151 L608N-CA-H 123.168 55.261 8.079 G609N-L608CA-G609H 108.557 55.019 8.303 G609N-CA-H 108.634 44.730 8.306 M610N-G609CA-M610H 119.841 44.877 8.123 M610N-CA-H 119.850 55.272 8.124 G611N-M610CA-G611H 109.504 55.234 8.369 G611N-CA-H 109.496 44.587 8.367 N612N-CA-H 118.829 52.726 8.164 I613N-N612CA-I613H 121.468 52.745 7.991 I613N-CA-H 121.480 60.973 7.989 S614N-CA-H 119.821 57.860 8.216 E621N-P620CA-E621H 121.585 62.615 8.508 E621N-CA-H 121.547 55.987 8.510 A622N-E621CA-A622H 126.902 55.970 8.254 A622N-CA-H 126.939 51.810 8.254 K623N-A622CA-K623H 126.936 51.799 7.854 K623N-CA-H 126.918 57.127 7.854 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 6 2 . . C 13 CA . . 30 ppm . . . 55 . . 30608 6 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 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 30608 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name TROSY-HNCB _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 F21N-P20CB-F21H 119.953 30.766 8.001 F21N-CB-H 119.913 38.689 8.003 A22N-F21CB-A22H 125.701 38.662 8.111 A22N-CB-H 125.627 18.804 8.112 K23N-A22CB-K23H 121.191 18.690 8.219 K23N-CB-H 121.160 32.017 8.222 S24N-K23CB-S24H 116.931 32.028 8.295 S24N-CB-H 116.937 63.198 8.296 T25N-S24CB-T25H 115.985 63.199 8.121 T25N-CB-H 115.976 69.223 8.118 A26N-T25CB-A26H 126.150 69.203 8.135 A26N-CB-H 126.136 18.470 8.136 R27N-A26CB-R27H 120.109 18.432 8.232 R27N-CB-H 120.199 29.882 8.231 S28N-R27CB-S28H 116.273 29.829 8.096 S28N-CB-H 116.265 63.286 8.097 F29N-CB-H 121.732 41.365 7.999 D31N-CB-H 118.798 40.228 8.296 G32N-D31CB-G32H 107.925 40.205 8.262 R34N-I33CB-R34H 125.569 37.254 8.034 R34N-CB-H 125.634 31.718 8.032 M36N-V35CB-M36H 124.678 33.427 9.209 M36N-CB-H 124.723 35.776 9.205 D37N-M36CB-D37H 125.332 35.712 8.998 D37N-CB-H 125.299 38.847 8.998 H38N-D37CB-H38H 125.463 38.830 7.941 H38N-CB-H 125.451 31.417 7.941 T40N-P39CB-T40H 109.409 31.809 9.362 T40N-CB-H 109.340 69.625 9.366 D43N-P42CB-D43H 114.228 30.956 7.792 D43N-CB-H 114.255 40.599 7.793 T44N-D43CB-T44H 116.417 40.486 7.589 T44N-CB-H 116.406 71.210 7.586 Q45N-T44CB-Q45H 126.101 71.219 8.861 Q45N-CB-H 126.089 32.140 8.860 V46N-CB-H 124.237 32.222 9.544 V47N-V46CB-V47H 128.464 32.293 9.554 V47N-CB-H 128.491 33.418 9.558 V48N-V47CB-V48H 126.787 33.488 8.939 V48N-CB-H 126.718 31.626 8.938 I49N-V48CB-I49H 127.699 31.614 8.915 I49N-CB-H 127.633 39.217 8.919 K51N-P50CB-K51H 121.367 31.177 8.359 K51N-CB-H 121.379 29.561 8.357 S52N-K51CB-S52H 119.097 29.608 8.342 S52N-CB-H 119.087 62.723 8.343 A53N-S52CB-A53H 124.893 62.629 7.528 A53N-CB-H 124.940 18.964 7.529 D54N-A53CB-D54H 120.955 18.916 8.413 D54N-CB-H 121.002 40.917 8.414 L55N-CB-H 129.031 40.805 8.536 Q56N-L55CB-Q56H 116.545 40.771 8.292 Q56N-CB-H 116.669 26.749 8.290 S57N-Q56CB-S57H 116.686 26.716 7.810 S57N-CB-H 116.660 61.989 7.808 V58N-S57CB-V58H 122.228 61.981 7.705 V58N-CB-H 122.246 30.555 7.710 I59N-V58CB-I59H 119.817 30.500 8.528 I59N-CB-H 119.803 36.280 8.527 S60N-I59CB-S60H 118.422 36.332 8.094 V61N-CB-H 123.062 30.904 7.642 L62N-V61CB-L62H 119.692 30.940 8.340 L62N-CB-H 119.681 39.381 8.337 T63N-L62CB-T63H 116.578 39.379 8.394 T63N-CB-H 116.642 68.106 8.389 A64N-T63CB-A64H 122.435 68.128 7.045 A64N-CB-H 122.430 17.008 7.044 K65N-A64CB-K65H 119.092 16.954 7.921 K65N-CB-H 119.092 31.538 7.921 G66N-K65CB-G66H 109.473 31.551 9.281 K67N-CB-H 119.723 31.287 8.182 E68N-K67CB-E68H 119.414 31.256 7.714 E68N-CB-H 119.417 28.787 7.715 A69N-E68CB-A69H 123.099 28.772 7.817 A69N-CB-H 123.101 18.183 7.816 G70N-A69CB-G70H 103.169 18.170 7.675 Q72N-P71CB-Q72H 115.853 31.331 8.638 Q72N-CB-H 115.846 27.669 8.637 G73N-Q72CB-G73H 108.985 27.657 7.251 R74N-CB-H 119.022 26.523 8.374 N75N-R74CB-N75H 119.568 26.518 7.292 N75N-CB-H 119.566 39.762 7.290 K76N-N75CB-K76H 123.145 39.757 8.015 K76N-CB-H 123.224 33.709 8.016 F77N-K76CB-F77H 118.642 33.718 8.983 F77N-CA-H 118.691 42.169 8.982 I78N-F77CB-I78H 125.158 42.179 9.058 L79N-CB-H 128.170 41.130 9.602 L80N-L79CB-L80H 123.339 41.040 8.959 L80N-CB-H 123.356 43.742 8.955 S81N-L80CB-S81H 116.824 43.662 8.673 S81N-CB-H 116.822 63.797 8.669 G82N-S81CB-G82H 112.458 64.002 8.338 D83N-CB-H 120.501 41.294 8.256 T84N-D83CB-T84H 114.828 41.325 8.194 T84N-CB-H 114.841 69.230 8.194 S85N-T84CB-S85H 118.595 69.189 8.409 S85N-CB-H 118.635 63.430 8.408 A86N-S85CB-A86H 125.970 63.425 8.315 A86N-CB-H 125.904 18.364 8.318 E87N-A86CB-E87H 119.459 18.366 8.286 E87N-CB-H 119.491 29.139 8.285 L91N-N90CB-L91H 122.056 41.525 7.954 L91N-CB-H 121.922 38.561 7.944 A569N-CB-H 126.371 18.503 8.187 Q570N-A569CB-Q570H 120.441 18.507 8.442 Q570N-CB-H 120.435 28.589 8.442 A571N-Q570CB-A571H 126.272 28.627 8.373 A571N-CB-H 126.277 18.366 8.374 G572N-A571CB-G572H 109.011 18.364 8.335 A573N-CB-H 124.108 18.541 8.052 A574N-CB-H 123.092 18.376 8.231 N575N-A574CB-N575H 117.842 18.332 8.258 N575N-CB-H 117.843 38.259 8.257 R576N-N575CB-R576H 121.689 38.234 8.128 R576N-CB-H 121.665 30.208 8.127 S577N-R576CB-S577H 118.156 30.178 8.473 S577N-CB-H 118.151 63.579 8.481 L578N-S577CB-L578H 124.188 63.608 8.112 L578N-CB-H 124.184 42.564 8.111 F582N-CB-H 117.275 43.317 8.457 V583N-F582CB-V583H 119.476 43.464 9.425 V583N-CB-H 119.619 32.981 9.422 L584N-CB-H 132.979 43.724 9.654 D585N-L584CB-D585H 127.903 43.727 9.072 D585N-CB-H 127.913 40.771 9.071 T586N-D585CB-T586H 113.740 40.773 7.920 T586N-CB-H 113.740 68.518 7.919 M587N-T586CB-M587H 120.571 68.501 8.573 M587N-CB-H 120.571 32.173 8.573 N588N-M587CB-N588H 115.484 32.237 7.329 N588N-CB-H 115.474 38.610 7.328 D589N-CB-H 118.129 38.651 7.608 S590N-D589CB-S590H 111.898 38.643 8.094 S590N-CB-H 111.879 66.101 8.093 L591N-S590CB-L591H 126.767 66.155 8.523 L591N-CB-H 126.837 44.021 8.527 S592N-CB-H 120.383 64.892 8.619 F600N-S599CB-F600H 124.302 63.009 8.239 F600N-CB-H 124.251 41.186 8.239 D607N-E606CB-D607H 120.400 28.976 8.141 D607N-CB-H 120.440 40.452 8.140 L608N-CB-H 122.389 41.051 8.098 G609N-L608CB-G609H 108.546 40.950 8.315 M610N-CB-H 119.666 32.007 8.154 G611N-M610CB-G611H 109.488 31.714 8.368 N612N-CB-H 118.798 38.388 8.174 I613N-CB-H 121.424 38.288 7.983 S614N-CB-H 119.650 63.060 8.214 E621N-P620CB-E621H 121.624 33.486 8.519 E621N-CB-H 121.548 29.531 8.518 A622N-E621CB-A622H 126.860 29.561 8.255 A622N-CB-H 126.860 18.369 8.255 K623N-A622CB-K623H 126.926 18.366 7.852 K623N-CB-H 126.925 32.844 7.852 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 7 2 . . C 13 CB . . 70 ppm . . . 43 . . 30608 7 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 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 30608 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _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 . _Spectral_peak_list.Chem_shift_reference_label . _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name 'NOESY N-NHN' _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 F21N-N-H 119.922 119.923 8.005 A22N-F21N-H 125.695 120.011 8.005 A22N-N-H 125.656 125.664 8.119 A22N-K23N-H 125.891 120.760 8.217 A22N-T40N-H 125.746 109.388 9.368 K23N-A22N-H 121.198 125.858 8.107 K23N-N-H 120.944 120.919 8.217 T25N-N-H 116.220 116.144 8.131 T25N-A26N-H 115.903 126.082 8.142 A26N-T25N-H 126.043 116.063 8.121 A26N-N-H 126.106 126.115 8.142 F29N-N-H 121.598 121.587 8.014 G32N-N-H 107.840 107.856 8.269 R34N-N-H 125.602 125.612 8.040 R34N-V48N-H 125.575 126.776 8.952 M36N-N-H 124.771 124.793 9.212 D37N-N-H 125.278 125.289 9.003 H38N-N-H 125.411 125.424 7.942 H38N-T44N-H 125.362 116.299 7.586 T40N-A22N-H 109.335 125.734 8.115 T40N-N-H 109.328 109.331 9.375 D43N-N-H 114.236 114.235 7.798 D43N-T44N-H 114.262 116.408 7.592 T44N-H38N-H 116.597 125.423 7.943 T44N-D43N-H 116.400 114.224 7.797 T44N-N-H 116.390 116.387 7.591 Q45N-N-H 126.077 126.093 8.863 Q45N-K76N-H 126.010 123.279 8.023 V46N-H38N-H 124.155 125.411 7.941 V46N-N-H 124.233 124.215 9.555 V47N-N-H 128.499 128.520 9.562 V47N-V48N-H 128.606 126.814 8.948 V47N-I78N-H 128.466 125.152 9.055 V47N-L80N-H 128.355 123.399 8.963 V48N-R34N-H 126.744 125.630 8.040 V48N-V47N-H 126.806 128.481 9.563 V48N-N-H 126.762 126.774 8.948 I49N-N-H 127.683 127.680 8.924 I49N-G82N-H 127.687 112.543 8.351 K51N-N-H 121.376 121.391 8.367 K51N-A622N-H 121.379 126.846 8.262 S52N-N-H 119.059 119.076 8.347 A53N-N-H 124.902 124.915 7.537 D54N-N-H 121.009 121.010 8.420 D54N-L55N-H 121.011 128.949 8.546 L55N-D54N-H 128.926 121.019 8.417 L55N-N-H 129.002 129.017 8.543 L55N-Q56N-H 129.066 116.555 8.290 L55N-S57N-H 129.019 116.647 7.808 Q56N-L55N-H 116.566 129.023 8.542 Q56N-N-H 116.591 116.596 8.290 S57N-N-H 116.607 116.629 7.812 S57N-V58N-H 116.606 122.228 7.714 S57N-I59N-H 116.652 119.822 8.535 S57N-S60N-H 116.619 118.411 8.083 V58N-Q56N-H 122.313 116.574 8.289 V58N-S57N-H 122.258 116.645 7.811 V58N-N-H 122.248 122.252 7.713 V58N-I59N-H 122.302 119.874 8.535 V58N-S60N-H 122.190 118.401 8.087 I59N-S57N-H 119.825 116.686 7.812 I59N-V58N-H 119.799 122.262 7.713 I59N-N-H 119.823 119.830 8.535 I59N-S60N-H 119.801 118.434 8.089 S60N-S57N-H 118.403 116.555 7.810 S60N-V58N-H 118.368 122.279 7.709 S60N-I59N-H 118.402 119.858 8.535 S60N-N-H 118.405 118.415 8.088 S60N-V61N-H 118.407 123.067 7.649 V61N-S60N-H 123.056 118.423 8.087 V61N-N-H 123.031 123.043 7.647 V61N-L62N-H 123.021 119.657 8.340 V61N-T63N-H 123.166 116.643 8.398 L62N-V61N-H 119.686 123.058 7.647 L62N-N-H 119.608 119.626 8.337 L62N-T63N-H 119.637 116.643 8.396 T63N-V61N-H 116.604 123.122 7.648 T63N-L62N-H 116.623 119.681 8.340 T63N-N-H 116.608 116.646 8.396 T63N-A64N-H 116.631 122.407 7.051 T63N-K65N-H 116.714 119.059 7.928 T63N-G66N-H 116.595 109.319 9.286 A64N-T63N-H 122.368 116.624 8.398 A64N-N-H 122.391 122.388 7.049 A64N-K65N-H 122.390 119.080 7.924 A64N-G66N-H 122.484 109.538 9.281 K65N-N-H 119.135 119.090 7.923 G66N-T63N-H 109.422 116.717 8.393 G66N-K65N-H 109.515 119.124 7.925 G66N-N-H 109.506 109.496 9.285 G66N-E68N-H 109.543 119.396 7.721 G66N-A69N-H 109.446 123.074 7.822 K67N-N-H 119.651 119.676 8.171 K67N-G572N-H 119.676 108.944 8.335 E68N-G66N-H 119.409 109.476 9.286 E68N-N-H 119.466 119.403 7.721 E68N-A69N-H 119.452 123.093 7.824 E68N-G70N-H 119.360 133.180 7.684 A69N-E68N-H 123.104 119.441 7.720 A69N-N-H 123.093 123.096 7.823 A69N-G70N-H 123.087 133.208 7.685 G70N-E68N-H 133.204 119.397 7.720 G70N-A69N-H 133.213 123.095 7.824 G70N-N-H 133.198 133.211 7.686 Q72N-G70N-H 115.770 133.082 7.682 Q72N-N-H 115.829 115.839 8.638 Q72N-G73N-H 115.859 108.975 7.260 G73N-G70N-H 109.030 133.239 7.686 G73N-Q72N-H 108.966 115.850 8.637 G73N-N-H 108.968 108.979 7.260 G73N-R74N-H 108.982 119.061 8.379 R74N-G73N-H 119.031 108.998 7.254 R74N-N-H 119.018 119.021 8.375 N75N-N-H 119.534 119.556 7.297 N75N-K76N-H 119.567 123.188 8.020 K76N-Q45N-H 123.043 126.110 8.859 K76N-N75N-H 123.184 119.561 7.297 K76N-N-H 123.155 123.183 8.017 F77N-N-H 118.654 118.662 8.984 F77N-L584N-H 118.649 132.995 9.655 I78N-V47N-H 125.200 128.498 9.561 I78N-N-H 125.178 125.198 9.060 L79N-N-H 128.164 128.158 9.599 L79N-F582N-H 128.096 117.202 8.457 L79N-L584N-H 128.079 133.112 9.656 L80N-V47N-H 123.354 128.510 9.565 L80N-N-H 123.414 123.433 8.966 S81N-N-H 116.877 116.889 8.676 S81N-G82N-H 116.820 112.438 8.348 G82N-I49N-H 112.396 127.829 8.925 G82N-N-H 112.370 112.397 8.349 D83N-G82N-H 120.537 112.454 8.347 D83N-N-H 120.750 120.778 8.268 T84N-N-H 114.816 114.831 8.204 T84N-S85N-H 114.788 118.637 8.417 S85N-T84N-H 118.630 114.832 8.204 S85N-N-H 118.661 118.664 8.418 S85N-A86N-H 118.662 125.976 8.324 A86N-L80N-H 125.878 123.571 8.973 A86N-S85N-H 125.982 118.636 8.420 A86N-N-H 125.953 125.976 8.326 A86N-E87N-H 125.970 119.552 8.292 E87N-A86N-H 119.565 125.963 8.325 E87N-N-H 119.523 119.538 8.292 A569N-N-H 126.419 126.438 8.194 A569N-L584N-H 126.469 133.076 9.649 Q570N-N-H 120.475 120.483 8.447 A571N-N-H 126.256 126.261 8.378 G572N-K67N-H 109.523 119.725 8.172 G572N-N-H 109.025 109.028 8.340 G572N-A573N-H 108.942 124.073 8.058 A573N-G572N-H 124.146 108.960 8.341 A573N-N-H 124.097 124.103 8.058 A574N-N-H 123.082 123.089 8.234 A574N-D575N-H 123.033 117.841 8.265 D575N-A574N-H 117.847 123.049 8.236 N575N-N-H 117.840 117.848 8.264 N575N-R576N-H 117.908 121.646 8.133 R576N-N575N-H 121.749 117.894 8.266 R576N-N-H 121.678 121.673 8.134 S577N-N-H 118.132 118.152 8.483 S577N-L578N-H 118.171 124.115 8.121 578N-S577N-H 124.126 118.156 8.484 L578N-N-H 124.146 124.148 8.119 F582N-L79N-H 117.259 128.077 9.604 F582N-N-H 117.214 117.317 8.456 V583N-N-H 119.542 119.554 9.428 V583N-S592N-H 119.574 120.323 8.630 L584N-F77N-H 132.980 118.653 8.985 L584N-A569N-H 133.118 126.441 8.195 L584N-N-H 132.993 132.993 9.654 D585N-N-H 127.914 127.933 9.078 D585N-T586N-H 127.852 113.773 7.926 D585N-S590N-H 127.908 111.895 8.100 T586N-D585N-H 113.723 128.014 9.076 T586N-N-H 113.696 113.692 7.928 T586N-M587N-H 113.758 120.520 8.578 T586N-N588N-H 113.756 115.523 7.330 T586N-D589N-H 113.636 118.121 7.610 M587N-T586N-H 120.544 113.755 7.926 M587N-N-H 120.526 120.531 8.580 M587N-N588N-H 120.565 115.483 7.334 M587N-D589N-H 120.546 118.160 7.614 M587N-S590N-H 120.540 111.846 8.105 N588N-T586N-H 115.553 113.746 7.927 N588N-M587N-H 115.484 120.596 8.578 N588N-N-H 115.478 115.493 7.336 N588N-D589N-H 115.500 118.113 7.617 D589N-T586N-H 118.270 113.835 7.923 D589N-M587N-H 118.115 120.583 8.579 D589N-N588N-H 118.136 115.522 7.334 D589N-N-H 118.134 118.151 7.616 D589N-S590N-H 118.140 111.897 8.099 S590N-D585N-H 111.890 127.964 9.079 S590N-M587N-H 111.882 120.640 8.581 S590N-N588N-H 111.875 115.577 7.332 S590N-D589N-H 111.890 118.145 7.615 S590N-N-H 111.900 111.906 8.099 L591N-N-H 126.827 126.833 8.528 S592N-V583N-H 120.402 119.560 9.430 S592N-N-H 120.436 120.423 8.631 F600N-N-H 124.208 124.137 8.241 D607N-N-H 120.372 120.354 8.145 L608N-N-H 122.315 122.310 8.105 L608N-G609N-H 122.353 108.553 8.315 G609N-L608N-H 108.535 122.317 8.106 G609N-N-H 108.551 108.549 8.317 G611N-N612N-H 109.151 118.775 8.179 N612N-N-H 118.745 118.749 8.180 N612N-I613N-H 118.835 121.478 7.980 I613N-N612N-H 121.381 118.739 8.180 I613N-N-H 121.391 121.411 7.988 E621N-N-H 121.486 121.453 8.520 A622N-K51N-H 126.905 121.366 8.367 A622N-N-H 126.858 126.865 8.262 K623N-N-H 126.932 126.943 7.861 ; 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 . . 30 ppm . . . 119 . . 30608 8 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 8 3 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 8 stop_ save_