######################### # 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 52953 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name '15N HSQC' _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 E5N-H 120.472 8.441 F6N-H 119.905 8.020 M7N-H 122.045 8.064 I8N-H 123.175 8.092 K9N-H 130.924 7.914 Q11NE2-HE21 112.469 7.588 Q11NE2-HE22 112.469 6.894 D15N-H 119.899 8.384 V16N-H 119.839 7.959 A17N-H 126.690 8.347 G18N-H 107.617 8.274 G19N-H 107.887 8.077 Y20N-H 119.263 8.261 H21N-H 120.479 8.320 N22N-H 124.576 8.595 N22ND2-HD21 112.282 7.271 N22ND2-HD22 112.281 6.680 L23N-H 120.687 8.938 R24N-H 130.817 8.886 C25N-H 120.725 9.018 G26N-H 107.468 7.482 E27N-H 120.744 8.546 V28N-H 123.624 8.710 L29N-H 128.438 9.290 F30N-H 124.319 9.104 S31N-H 121.926 7.820 A32N-H 125.447 7.826 A34N-H 124.038 8.141 S35N-H 116.463 8.010 Y36N-H 124.532 8.672 E37N-H 124.394 9.138 V38N-H 119.882 9.818 S39N-H 122.085 9.054 C40N-H 131.659 8.750 L41N-H 126.617 9.041 L42N-H 122.366 9.220 C43N-H 117.534 7.766 D44N-H 116.487 8.079 Q45N-H 120.870 8.365 Q45NE2-HE21 112.628 7.634 Q45NE2-HE22 112.631 6.824 R46N-H 122.359 8.342 L47N-H 127.702 8.946 L49N-H 125.460 8.342 D50N-H 112.992 8.619 G51N-H 105.789 7.836 Y52N-H 123.154 7.985 E54N-H 115.865 7.647 H55N-H 117.213 7.233 F56N-H 119.758 8.568 R57N-H 119.457 8.667 L58N-H 115.732 7.778 K59N-H 113.187 7.804 H60N-H 113.748 7.736 F61N-H 121.402 7.390 T62N-H 115.062 7.535 N63ND2-HD21 112.644 7.526 N63ND2-HD22 112.629 6.841 S65N-H 123.017 7.967 L68N-H 129.465 7.858 ; 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 . 'not observed' 14 ppm . . . . . . 52953 1 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 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 . . 52953 1 2 $software_2 . . 52953 1 3 $software_3 . . 52953 1 4 $software_4 . . 52953 1 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name HNCO _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _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 E5N-P4C-E5H 120.409 176.723 8.441 F6N-E5C-F6H 119.862 176.103 8.022 M7N-F6C-M7H 121.997 175.314 8.060 I8N-M7C-I8H 123.094 175.383 8.093 K9N-I8C-K9H 130.855 175.157 7.916 D15N-P14C-D15H 119.836 176.612 8.384 V16N-D15C-V16H 119.796 176.558 7.961 A17N-V16C-A17H 126.644 176.288 8.346 G18N-A17C-G18H 107.576 178.390 8.273 G19N-G18C-G19H 107.839 174.689 8.076 Y20N-G19C-Y20H 119.211 174.112 8.262 H21N-Y20C-H21H 120.424 174.725 8.325 N22N-H21C-N22H 124.536 173.381 8.594 N22ND2-CG-HD21 112.825 177.030 7.271 N22ND2-CG-HD22 113.028 177.031 6.674 L23N-N22C-L23H 120.646 173.408 8.938 R24N-L23C-R24H 130.773 176.747 8.885 C25N-R24C-C25H 120.661 175.404 9.018 G26N-C25C-G26H 107.424 173.745 7.480 E27N-G26C-E27H 120.691 171.098 8.547 V28N-E27C-V28H 123.558 174.164 8.710 L29N-V28C-L29H 128.387 174.006 9.290 F30N-L29C-F30H 124.245 175.969 9.101 S31N-F30C-S31H 121.885 174.732 7.822 A32N-S31C-A32H 125.427 170.568 7.825 A34N-P33C-A34H 123.973 176.996 8.144 S35N-A34C-S35H 116.432 175.340 8.012 Y36N-S35C-Y36H 124.477 172.103 8.673 E37N-Y36C-E37H 124.368 175.523 9.139 V38N-E37C-V38H 119.842 174.479 9.818 S39N-V38C-S39H 122.031 175.924 9.054 C40N-S39C-C40H 131.634 173.789 8.749 L41N-C40C-L41H 126.549 175.543 9.039 L42N-L41C-L42H 122.293 177.665 9.221 C43N-L42C-C43H 117.472 176.446 7.769 D44N-C43C-D44H 116.428 172.901 8.081 Q45N-D44C-Q45H 120.836 176.532 8.365 R46N-Q45C-R46H 122.293 174.273 8.344 L47N-R46C-L47H 127.642 175.083 8.944 L49N-P48C-L49H 125.399 178.095 8.343 D50N-L49C-D50H 112.955 178.166 8.619 G51N-D50C-G51H 105.761 177.476 7.840 Y52N-G51C-Y52H 123.124 175.167 7.985 E54N-P53C-E54H 115.838 177.804 7.648 H55N-E54C-H55H 117.205 177.873 7.232 F56N-H55C-F56H 119.726 175.690 8.567 R57N-F56C-R57H 119.416 178.298 8.665 L58N-R57C-L58H 115.691 177.980 7.779 K59N-L58C-K59H 113.127 179.078 7.807 H60N-K59C-H60H 113.691 177.372 7.741 F61N-H60C-F61H 121.368 173.870 7.390 T62N-F61C-T62H 115.024 174.950 7.535 L68N-S67C-L68H 129.417 173.404 7.860 ; 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 . 'not observed' 14 ppm . . . . . . 52953 2 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 2 3 . . C 13 CO . 'not observed' 16 ppm . . . . . . 52953 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 . . 52953 2 2 $software_2 . . 52953 2 3 $software_3 . . 52953 2 4 $software_4 . . 52953 2 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name HNCACO _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D HNCACO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 E5N-C-H 120.471 176.041 8.443 F6N-E5C-F6H 119.811 176.276 8.019 F6N-C-H 119.828 175.319 8.021 F6N-F106C-F6H 119.784 174.622 8.020 I8N-C-H 123.093 175.259 8.095 K9N-C-H 130.859 180.991 7.913 D15N-C-H 119.838 176.557 8.384 V16N-C-H 119.801 176.317 7.961 A17N-V16C-A17H 126.591 176.215 8.346 A17N-C-H 126.632 178.441 8.346 G18N-A17C-G18H 107.599 178.498 8.277 G18N-C-H 107.591 174.691 8.278 G19N-G18C-G19H 107.887 174.724 8.082 G19N-C-H 107.885 174.243 8.079 Y20N-C-H 119.201 174.669 8.262 H21N-C-H 120.431 173.331 8.326 N22N-C-H 124.497 173.365 8.591 L23N-N22C-L23H 120.653 173.430 8.942 L23N-C-H 120.666 176.753 8.942 R24N-L23C-R24H 130.754 176.725 8.882 R24N-C-H 130.778 175.419 8.892 C25N-R24C-C25H 120.710 175.449 9.016 C25N-C-H 120.666 173.735 9.023 G26N-C-H 107.464 171.165 7.480 E27N-G26C-E27H 120.731 171.145 8.553 E27N-C-H 120.683 174.252 8.549 V28N-E27C-V28H 123.548 174.129 8.711 L29N-V28C-L29H 128.352 174.064 9.290 L29N-C-H 128.344 176.022 9.292 F30N-C-H 124.256 174.680 9.111 S31N-F30C-S31H 121.829 174.719 7.820 S31N-C-H 121.922 170.534 7.816 A32N-C-H 125.404 176.771 7.825 A34N-P33C-A34H 123.960 177.034 8.143 A34N-C-H 123.957 175.335 8.146 S35N-A34C-S35H 116.396 175.357 8.011 S35N-C-H 116.457 172.334 8.012 Y36N-C-H 124.447 175.565 8.673 E37N-Y36C-E37H 124.355 175.496 9.133 E37N-C-H 124.341 174.542 9.140 V38N-E37C-V38H 119.850 174.514 9.817 V38N-C-H 119.828 175.944 9.819 S39N-V38C-S39H 121.987 175.957 9.052 C40N-C-H 131.567 175.548 8.750 L41N-C40C-L41H 126.518 175.725 9.044 L41N-C-H 126.524 177.670 9.040 L42N-C-H 122.307 176.392 9.225 C43N-C-H 117.500 172.943 7.770 D44N-C43C-D44H 116.408 172.969 8.086 D44N-C-H 116.437 176.511 8.082 Q45N-D44C-Q45H 120.844 176.532 8.367 Q45N-C-H 120.818 174.350 8.366 R46N-Q45C-R46H 122.252 174.308 8.340 R46N-C-H 122.296 175.064 8.346 L47N-R46C-L47H 127.658 175.002 8.943 L47N-C-H 127.634 173.243 8.946 L49N-P48C-L49H 125.387 178.124 8.343 D50N-L49C-D50H 113.012 178.272 8.616 D50N-C-H 112.965 177.482 8.620 G51N-D50C-G51H 105.846 177.534 7.839 G51N-C-H 105.730 175.143 7.835 Y52N-C-H 123.091 172.275 7.985 E54N-C-H 115.843 177.821 7.648 H55N-E54C-H55H 117.207 177.827 7.232 H55N-C-H 117.207 175.757 7.232 F56N-H55C-F56H 119.719 175.770 8.566 F56N-C-H 119.724 178.324 8.570 R57N-F56C-R57H 119.413 177.977 8.667 L58N-R57C-L58H 115.763 177.971 7.785 L58N-C-H 115.724 179.053 7.780 K59N-C-H 113.156 177.395 7.807 H60N-K59C-H60H 113.675 177.349 7.738 H60N-C-H 113.697 173.887 7.739 F61N-H60C-F61H 121.361 173.925 7.393 F61N-C-H 121.354 174.912 7.390 T62N-F61C-T62H 115.027 174.984 7.531 T62N-C-H 115.043 173.851 7.537 L68N-S67C-L68H 129.465 173.462 7.866 L68N-C-H 129.391 182.377 7.858 ; 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 . 'not observed' 14 ppm . . . . . . 52953 3 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 3 3 . . C 13 CO . 'not observed' 16 ppm . . . . . . 52953 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 . . 52953 3 2 $software_2 . . 52953 3 3 $software_3 . . 52953 3 4 $software_4 . . 52953 3 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name HNCOCA _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D HNCOCA' _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 E5N-P4CA-E5H 120.478 64.236 8.449 F6N-E5CA-F6H 119.940 57.676 8.028 M7N-F6CA-M7H 122.116 58.188 8.070 I8N-M7CA-I8H 123.190 56.035 8.099 K9N-I8CA-K9H 130.992 62.038 7.921 Q11NE2-CG-HE21 112.684 34.124 7.593 D15N-P14CA-D15H 119.937 63.846 8.390 V16N-D15CA-V16H 119.896 54.992 7.967 A17N-V16CA-A17H 126.746 63.058 8.352 G18N-A17CA-G18H 107.632 53.718 8.281 G19N-G18CA-G19H 107.899 46.259 8.083 Y20N-G19CA-Y20H 119.290 45.752 8.269 H21N-Y20CA-H21H 120.516 58.059 8.331 N22N-H21CA-N22H 124.633 56.751 8.600 N22ND2-CB-HD21 112.393 38.021 7.275 L23N-N22CA-L23H 120.729 54.682 8.946 R24N-L23CA-R24H 130.871 55.727 8.892 C25N-R24CA-C25H 120.756 57.561 9.027 G26N-C25CA-G26H 107.490 58.123 7.483 E27N-G26CA-E27H 120.777 46.300 8.556 V28N-E27CA-V28H 123.638 55.715 8.718 L29N-V28CA-L29H 128.487 62.498 9.297 F30N-L29CA-F30H 124.332 53.460 9.108 S31N-F30CA-S31H 121.968 56.203 7.826 A32N-S31CA-A32H 125.525 56.965 7.830 A34N-P33CA-A34H 124.070 65.306 8.151 S35N-A34CA-S35H 116.493 53.416 8.017 Y36N-S35CA-Y36H 124.569 58.503 8.681 E37N-Y36CA-E37H 124.448 57.516 9.146 V38N-E37CA-V38H 119.919 54.957 9.823 S39N-V38CA-S39H 122.127 60.701 9.063 C40N-S39CA-C40H 131.736 57.139 8.756 L41N-C40CA-L41H 126.664 61.943 9.048 L42N-L41CA-L42H 122.396 56.302 9.229 C43N-L42CA-C43H 117.570 56.573 7.773 D44N-C43CA-D44H 116.482 59.203 8.087 Q45N-D44CA-Q45H 120.909 55.260 8.372 Q45NE2-CG-HE21 112.780 36.076 7.640 R46N-Q45CA-R46H 122.389 57.795 8.351 L47N-R46CA-L47H 127.750 55.432 8.953 L49N-P48CA-L49H 125.525 63.905 8.350 D50N-L49CA-D50H 112.997 60.724 8.626 G51N-D50CA-G51H 105.794 56.456 7.844 Y52N-G51CA-Y52H 123.213 45.361 7.990 E54N-P53CA-E54H 115.917 67.604 7.651 H55N-E54CA-H55H 117.304 59.757 7.231 F56N-H55CA-F56H 119.777 60.260 8.574 R57N-F56CA-R57H 119.494 63.719 8.673 L58N-R57CA-L58H 115.769 60.409 7.784 K59N-L58CA-K59H 113.192 57.677 7.812 H60N-K59CA-H60H 113.771 55.908 7.744 F61N-H60CA-F61H 121.486 55.067 7.390 T62N-F61CA-T62H 115.118 58.184 7.536 N63ND2-CB-HD21 112.824 39.652 7.531 L68N-S67CA-L68H 129.534 59.040 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 H . 'not observed' 14 ppm . . . . . . 52953 4 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 4 3 . . C 13 CA . 'not observed' 30 ppm . . . . . . 52953 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 . . 52953 4 2 $software_2 . . 52953 4 3 $software_3 . . 52953 4 4 $software_4 . . 52953 4 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name HNCA _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D HNCA' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 E5N-CA-H 120.528 57.670 8.437 F6N-CA-H 119.831 58.100 8.020 I8N-M7CA-I8H 123.068 56.122 8.087 I8N-CA-H 123.182 62.043 8.090 K9N-I8CA-K9H 130.869 62.061 7.905 K9N-CA-H 130.867 58.392 7.909 D15N-P14CA-D15H 119.848 63.845 8.377 D15N-CA-H 119.866 55.001 8.377 V16N-D15CA-V16H 119.809 55.014 7.955 V16N-CA-H 119.812 63.085 7.955 A17N-V16CA-A17H 126.623 63.117 8.339 A17N-CA-H 126.667 53.753 8.339 G18N-A17CA-G18H 107.593 53.745 8.273 G18N-CA-H 107.595 46.285 8.267 G19N-G18CA-G19H 107.835 46.272 8.066 G19N-CA-H 107.848 45.768 8.072 Y20N-G19CA-Y20H 119.198 45.758 8.258 Y20N-CA-H 119.201 58.066 8.256 H21N-CA-H 120.462 56.733 8.315 N22N-H21CA-N22H 124.568 56.742 8.583 N22N-CA-H 124.583 54.776 8.588 L23N-N22CA-L23H 120.688 54.672 8.931 L23N-CA-H 120.657 55.749 8.933 R24N-L23CA-R24H 130.784 55.732 8.880 R24N-CA-H 130.778 57.627 8.878 C25N-R24CA-C25H 120.697 57.845 9.014 C25N-CA-H 120.711 58.162 9.015 G26N-C25CA-G26H 107.439 58.214 7.466 G26N-CA-H 107.442 46.317 7.477 E27N-G26CA-E27H 120.695 46.312 8.543 E27N-CA-H 120.709 55.749 8.540 V28N-E27CA-V28H 123.560 55.774 8.703 V28N-CA-H 123.571 62.511 8.705 L29N-V28CA-L29H 128.389 62.487 9.286 L29N-CA-H 128.388 53.473 9.287 F30N-L29CA-F30H 124.257 53.463 9.096 F30N-CA-H 124.256 56.231 9.097 S31N-F30CA-S31H 121.842 56.335 7.819 S31N-CA-H 121.847 57.002 7.816 A32N-S31CA-A32H 125.398 57.000 7.819 A32N-CA-H 125.435 51.790 7.820 A34N-P33CA-A34H 124.000 65.247 8.145 A34N-CA-H 123.984 53.433 8.137 S35N-A34CA-S35H 116.401 53.410 8.005 S35N-CA-H 116.445 58.511 8.006 Y36N-S35CA-Y36H 124.491 58.523 8.670 Y36N-CA-H 124.473 57.521 8.669 E37N-Y36CA-E37H 124.369 57.545 9.134 E37N-CA-H 124.373 54.955 9.134 V38N-E37CA-V38H 119.844 54.988 9.819 V38N-CA-H 119.859 60.704 9.818 S39N-V38CA-S39H 122.038 60.719 9.051 S39N-CA-H 122.045 57.137 9.050 C40N-S39CA-C40H 131.681 57.065 8.746 C40N-CA-H 131.672 61.955 8.743 L41N-C40CA-L41H 126.542 61.950 9.039 L41N-CA-H 126.565 56.315 9.037 L42N-L41CA-L42H 122.300 56.597 9.217 C43N-CA-H 117.495 59.209 7.765 D44N-C43CA-D44H 116.476 59.160 8.074 D44N-CA-H 116.448 55.296 8.074 Q45N-D44CA-Q45H 120.853 55.206 8.358 Q45N-CA-H 120.822 57.807 8.360 R46N-Q45CA-R46H 122.307 57.823 8.338 R46N-CA-H 122.305 55.456 8.339 L47N-R46CA-L47H 127.675 55.450 8.942 L47N-CA-H 127.674 52.441 8.941 L49N-P48CA-L49H 125.406 63.925 8.336 L49N-CA-H 125.418 60.740 8.337 D50N-L49CA-D50H 112.925 60.722 8.613 D50N-CA-H 112.953 56.490 8.613 G51N-D50CA-G51H 105.760 56.430 7.825 G51N-CA-H 105.741 45.377 7.832 Y52N-G51CA-Y52H 123.114 45.368 7.978 Y52N-CA-H 123.111 65.696 7.980 E54N-P53CA-E54H 115.821 67.641 7.642 E54N-CA-H 115.826 59.775 7.643 H55N-E54CA-H55H 117.201 60.278 7.229 F56N-H55CA-F56H 119.687 60.246 8.563 F56N-CA-H 119.740 63.733 8.562 R57N-F56CA-R57H 119.384 63.744 8.663 R57N-CA-H 119.412 60.434 8.659 L58N-R57CA-L58H 115.675 60.420 7.773 L58N-CA-H 115.698 57.702 7.774 K59N-L58CA-K59H 113.142 57.692 7.796 K59N-CA-H 113.151 55.939 7.800 H60N-K59CA-H60H 113.722 55.971 7.742 H60N-CA-H 113.708 55.100 7.736 F61N-H60CA-F61H 121.366 55.059 7.385 F61N-CA-H 121.362 58.208 7.385 T62N-F61CA-T62H 115.045 58.284 7.531 T62N-CA-H 115.042 62.394 7.529 L68N-S67CA-L68H 129.401 59.092 7.854 L68N-CA-H 129.417 57.610 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 H . 'not observed' 15 ppm . . . . . . 52953 5 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 5 3 . . C 13 CA . 'not observed' 30 ppm . . . . . . 52953 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 . . 52953 5 2 $software_2 . . 52953 5 3 $software_3 . . 52953 5 4 $software_4 . . 52953 5 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name C(CO)NH _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 E5N-P4CA-E5H 120.386 64.552 8.445 E5N-P4CB-E5H 120.375 32.970 8.443 E5N-P4CG-E5H 120.472 28.243 8.427 F6N-E5CA-F6H 119.917 58.122 8.022 F6N-E5CB-F6H 119.928 31.241 8.024 F6N-E5CG-F6H 119.929 37.197 8.022 M7N-F6CB-M7H 122.110 40.605 8.064 I8N-M7CA-I8H 123.193 56.399 8.093 I8N-M7CB-I8H 123.201 32.921 8.092 K9N-I8CA-K9H 130.902 62.414 7.911 K9N-I8CB-K9H 130.891 39.640 7.909 K9N-I8CG1-K9H 130.922 28.250 7.917 K9N-I8CG2-K9H 130.971 18.376 7.912 D15N-P14CA-D15H 119.910 64.192 8.385 D15N-P14CB-D15H 119.911 33.060 8.385 D15N-P14CD-D15H 119.907 51.380 8.386 D15N-P14CG-D15H 119.906 28.349 8.385 V16N-D15CA-V16H 119.860 55.804 7.957 V16N-D15CB-V16H 119.876 42.138 7.957 A17N-V16CA-A17H 126.683 63.409 8.347 A17N-V16CB-A17H 126.674 33.718 8.348 A17N-V16CG-A17H 126.697 21.726 8.348 G18N-A17CA-G18H 107.613 54.005 8.276 G18N-A17CB-G18H 107.617 19.932 8.276 G19N-G18CA-G19H 107.882 46.721 8.075 Y20N-G19CA-Y20H 119.291 45.828 8.264 H21N-Y20CA-H21H 120.450 58.043 8.329 H21N-Y20CB-H21H 120.468 39.577 8.326 N22N-H21CA-N22H 124.609 56.789 8.592 N22N-H21CB-N22H 124.605 32.984 8.592 L23N-N22CA-L23H 120.720 54.807 8.939 L23N-N22CB-L23H 120.699 38.327 8.940 R24N-L23CA-R24H 130.850 56.041 8.886 R24N-L23CB-R24H 130.869 44.619 8.885 R24N-L23CD12-R24H 130.695 24.618 8.886 R24N-L23CG-R24H 130.899 27.604 8.890 C25N-R24CA-C25H 120.728 57.856 9.022 C25N-R24CB-C25H 120.862 30.840 9.018 C25N-R24CD-C25H 120.855 44.695 9.026 C25N-R24CG-C25H 120.754 28.916 9.018 G26N-C25CA-G26H 107.483 58.455 7.476 G26N-C25CB-G26H 107.471 31.562 7.482 E27N-G26CA-E27H 120.769 46.768 8.546 V28N-E27CA-V28H 123.659 56.070 8.708 V28N-E27CB-V28H 123.656 33.973 8.704 V28N-E27CG-V28H 123.672 37.955 8.705 L29N-V28CA-L29H 128.451 62.806 9.288 L29N-V28CB-L29H 128.520 32.843 9.290 L29N-V28CG-L29H 128.451 23.469 9.286 F30N-L29CA-F30H 124.327 53.890 9.099 F30N-L29CB-F30H 124.314 45.927 9.094 F30N-L29CD-F30H 124.328 25.258 9.104 S31N-F30CB-S31H 121.936 43.816 7.820 A32N-S31CA-A32H 125.389 57.572 7.823 A32N-S31CB-A32H 125.407 66.456 7.826 A34N-P33CA-A34H 124.087 65.702 8.142 A34N-P33CB-A34H 124.107 35.807 8.141 A34N-P33CG-A34H 124.049 25.604 8.140 S35N-A34CA-S35H 116.522 53.255 8.009 S35N-A34CB-S35H 116.492 20.646 8.007 Y36N-S35CA-Y36H 124.562 58.933 8.667 Y36N-S35CB-Y36H 124.532 64.734 8.667 E37N-Y36CA-E37H 124.444 58.005 9.138 E37N-Y36CB-E37H 124.417 41.845 9.141 V38N-E37CA-V38H 119.936 55.314 9.818 V38N-E37CB-V38H 119.890 36.628 9.818 V38N-E37CG-V38H 119.916 38.580 9.820 S39N-V38CA-S39H 122.114 61.072 9.059 S39N-V38CB-S39H 122.168 35.732 9.057 S39N-V38CG1-S39H 122.086 23.211 9.058 S39N-V38CG2-S39H 122.100 22.664 9.058 C40N-S39CA-C40H 131.710 57.421 8.747 L41N-C40CA-L41H 126.593 62.287 9.048 L41N-C40CB-L41H 126.594 30.710 9.046 L42N-L41CA-L42H 122.375 56.618 9.215 L42N-L41CB-L42H 122.376 43.380 9.215 L42N-L41CD2-L42H 122.283 26.273 9.204 C43N-L42CA-C43H 117.569 56.987 7.766 C43N-L42CB-C43H 117.573 42.290 7.766 C43N-L42CD1-C43H 117.670 26.920 7.757 C43N-L42CD2-C43H 117.564 24.620 7.761 C43N-L42CG-C43H 117.534 29.444 7.763 D44N-C43CA-D44H 116.538 59.549 8.077 D44N-C43CB-D44H 116.516 31.648 8.077 Q45N-D44CA-Q45H 120.854 55.476 8.367 Q45N-D44CB-Q45H 120.871 41.464 8.367 R46N-Q45CA-R46H 122.368 58.125 8.346 R46N-Q45CB-R46H 122.367 32.115 8.347 R46N-Q45CG-R46H 122.369 36.339 8.343 L47N-R46CA-L47H 127.700 55.920 8.942 L47N-R46CB-L47H 127.678 33.195 8.949 L47N-R46CD-L47H 127.665 44.905 8.945 L47N-R46CG-L47H 127.647 28.504 8.944 L49N-P48CA-L49H 125.436 64.214 8.345 L49N-P48CB-L49H 125.469 32.972 8.344 L49N-P48CG-L49H 125.424 29.155 8.342 D50N-L49CA-D50H 113.002 61.137 8.618 D50N-L49CB-D50H 113.033 43.910 8.616 D50N-L49CD2-D50H 113.016 26.658 8.614 G51N-D50CA-G51H 105.857 56.582 7.837 G51N-D50CB-G51H 105.873 41.166 7.834 Y52N-G51CA-Y52H 123.212 45.473 7.983 E54N-P53CA-E54H 115.868 67.957 7.649 E54N-P53CB-E54H 115.895 31.720 7.649 E54N-P53CD-E54H 115.829 50.893 7.651 E54N-P53CG-E54H 115.866 29.940 7.644 H55N-E54CA-H55H 117.254 60.185 7.230 H55N-E54CB-H55H 117.266 30.745 7.230 H55N-E54CG-H55H 117.268 37.236 7.230 F56N-H55CA-F56H 119.755 60.528 8.569 F56N-H55CB-F56H 119.761 29.322 8.566 R57N-F56CA-R57H 119.465 63.977 8.666 R57N-F56CB-R57H 119.495 40.138 8.663 L58N-R57CA-L58H 115.764 60.809 7.778 L58N-R57CB-L58H 115.754 31.536 7.781 L58N-R57CD-L58H 115.760 44.428 7.778 L58N-R57CG-L58H 115.777 28.798 7.778 K59N-L58CA-K59H 113.214 58.154 7.801 K59N-L58CB-K59H 113.184 43.747 7.804 K59N-L58CD1-K59H 113.262 25.855 7.801 K59N-L58CD2-K59H 113.354 24.188 7.792 K59N-L58CG-K59H 113.475 28.041 7.812 H60N-K59CA-H60H 113.763 56.217 7.736 H60N-K59CB-H60H 113.787 32.551 7.737 H60N-K59CG-H60H 113.770 25.235 7.736 F61N-H60CA-F61H 121.461 55.431 7.390 F61N-H60CB-F61H 121.411 31.176 7.389 T62N-F61CA-T62H 115.072 58.482 7.533 T62N-F61CB-T62H 115.080 41.615 7.534 L68N-S67CA-L68H 129.508 58.943 7.851 L68N-S67CB-L68H 129.507 64.932 7.855 ; 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 . 'not observed' 14 ppm . . . . . . 52953 6 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 6 3 . . C 13 C . 'not observed' 70 ppm . . . . . . 52953 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 . . 52953 6 2 $software_2 . . 52953 6 3 $software_3 . . 52953 6 4 $software_4 . . 52953 6 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name HBHACONH _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D HBHA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 E5N-P4HA-E5H 120.465 4.377 8.445 E5N-P4HB3-E5H 120.408 1.822 8.444 F6N-E5HA-F6H 119.895 4.117 8.027 F6N-E5HB-F6H 119.882 1.810 8.026 I8N-M7HA-I8H 123.186 4.426 8.096 I8N-M7HB-I8H 123.207 1.968 8.092 K9N-I8HA-K9H 130.905 4.090 7.914 K9N-I8HB-K9H 130.897 1.824 7.914 D15N-P14HA-D15H 119.908 4.353 8.382 D15N-P14HB3-D15H 119.911 2.209 8.383 D15N-P14HB2-D15H 119.915 1.852 8.382 V16N-D15HA-V16H 119.853 4.551 7.962 V16N-D15HB-V16H 119.851 2.624 7.961 A17N-V16HA-A17H 126.698 4.063 8.346 A17N-V16HB-A17H 126.686 2.052 8.345 G18N-A17HA-G18H 107.628 4.198 8.273 G18N-A17HB-G18H 107.633 1.349 8.274 G19N-G18HA3-G19H 107.886 3.922 8.077 Y20N-G19HA2-Y20H 119.263 3.891 8.263 H21N-Y20HA-H21H 120.486 4.676 8.322 H21N-Y20HB3-H21H 120.435 2.996 8.324 H21N-Y20HB2-H21H 120.448 3.228 8.322 N22N-H21HA-N22H 124.546 4.646 8.597 N22N-H21HB2-N22H 124.561 2.990 8.597 L23N-N22HA-L23H 120.673 3.726 8.938 L23N-N22HB3-L23H 120.684 2.748 8.940 L23N-N22HB2-L23H 120.688 2.574 8.940 R24N-L23HA-R24H 130.824 4.320 8.885 R24N-L23HB3-R24H 130.822 2.047 8.885 R24N-L23HB2-R24H 130.874 1.491 8.881 C25N-R24HB3-C25H 120.676 1.773 9.020 G26N-C25HA-G26H 107.440 4.917 7.482 G26N-C25HB3-G26H 107.462 2.811 7.484 G26N-C25HB2-G26H 107.463 3.334 7.484 E27N-G26HA3-E27H 120.748 3.249 8.546 E27N-G26HA2-E27H 120.761 4.875 8.544 V28N-E27HA-V28H 123.626 5.035 8.709 V28N-E27HB-V28H 123.638 1.946 8.709 L29N-V28HA-L29H 128.423 4.485 9.291 L29N-V28HB-L29H 128.435 1.521 9.290 F30N-L29HA-F30H 124.282 5.260 9.102 F30N-L29HB3-F30H 124.263 0.933 9.105 F30N-L29HB2-F30H 124.309 1.443 9.096 S31N-F30HA-S31H 121.930 5.109 7.821 S31N-F30HB3-S31H 121.908 2.375 7.823 S31N-F30HB2-S31H 121.904 2.144 7.823 A32N-S31HA-A32H 125.424 4.390 7.826 A32N-S31HB3-A32H 125.437 3.302 7.828 A32N-S31HB2-A32H 125.429 3.717 7.829 A34N-P33HA-A34H 124.026 4.420 8.142 A34N-P33HB3-A34H 124.082 2.198 8.134 A34N-P33HB2-A34H 124.025 2.515 8.145 S35N-A34HA-S35H 116.448 4.691 8.011 S35N-A34HB-S35H 116.472 1.433 8.011 Y36N-S35HA-Y36H 124.531 4.736 8.671 Y36N-S35HB3-Y36H 124.523 3.647 8.673 E37N-Y36HA-E37H 124.448 5.071 9.142 E37N-Y36HB3-E37H 124.422 2.492 9.141 E37N-Y36HB2-E37H 124.369 3.061 9.143 V38N-E37HA-V38H 119.873 5.004 9.816 V38N-E37HB-V38H 119.898 1.706 9.820 S39N-V38HA-S39H 122.097 4.867 9.057 S39N-V38HB-S39H 122.088 1.658 9.059 C40N-S39HB3-C40H 131.683 3.867 8.750 C40N-S39HB2-C40H 131.659 3.575 8.754 L41N-C40HA-L41H 126.618 4.386 9.038 L41N-C40HB3-L41H 126.639 3.557 9.037 L41N-C40HB2-L41H 126.549 2.743 9.045 L42N-L41HA-L42H 122.372 4.558 9.221 L42N-L41HB3-L42H 122.368 1.300 9.218 L42N-L41HB2-L42H 122.409 1.565 9.219 C43N-L42HA-C43H 117.536 4.392 7.765 D44N-C43HA-D44H 116.492 4.868 8.081 D44N-C43HB-D44H 116.458 3.313 8.080 Q45N-D44HA-Q45H 120.839 4.755 8.364 Q45N-D44HB2-Q45H 120.881 2.850 8.366 R46N-Q45HA-R46H 122.358 4.287 8.342 R46N-Q45HB*-R46H 122.354 1.765 8.342 L47N-R46HA-L47H 127.684 5.294 8.945 L47N-R46HB-L47H 127.662 1.667 8.949 L49N-P48HA-L49H 125.417 4.655 8.342 L49N-P48HB3-L49H 125.532 2.018 8.341 L49N-P48HB2-L49H 125.422 2.555 8.346 D50N-L49HA-D50H 112.976 3.847 8.619 D50N-L49HB3-D50H 112.952 1.274 8.622 D50N-L49HG-D50H 112.982 1.852 8.619 G51N-D50HA-G51H 105.788 4.281 7.836 G51N-D50HB-G51H 105.782 2.678 7.837 Y52N-G51HA3-Y52H 123.155 3.664 7.991 E54N-P53HA-E54H 115.866 3.586 7.647 E54N-P53HB-E54H 115.884 1.700 7.645 H55N-E54HA-H55H 117.205 4.030 7.235 H55N-E54HB-H55H 117.241 1.916 7.231 F56N-H55HA-F56H 119.754 4.030 8.568 F56N-H55HB3-F56H 119.745 3.185 8.566 F56N-H55HB2-F56H 119.743 2.928 8.571 R57N-F56HA-R57H 119.455 3.405 8.665 R57N-F56HB3-R57H 119.482 2.599 8.664 L58N-R57HA-L58H 115.735 3.856 7.778 L58N-R57HB3-L58H 115.741 2.051 7.776 L58N-R57HB2-L58H 115.759 1.837 7.774 K59N-L58HA-K59H 113.190 4.025 7.804 K59N-L58HB3-K59H 113.213 1.337 7.809 K59N-L58HB2-K59H 113.161 1.688 7.804 H60N-K59HA-H60H 113.749 4.076 7.738 H60N-K59HB3-H60H 113.778 0.622 7.741 H60N-K59HB2-H60H 113.760 0.345 7.736 F61N-H60HA-F61H 121.388 4.918 7.391 F61N-H60HB3-F61H 121.394 1.529 7.388 F61N-H60HB2-F61H 121.368 2.481 7.392 T62N-F61HA-T62H 115.091 4.493 7.535 T62N-F61HB3-T62H 115.091 3.048 7.532 T62N-F61HB2-T62H 115.085 2.709 7.531 L68N-S67HA-L68H 129.458 4.482 7.859 L68N-S67HB3-L68H 129.459 3.847 7.859 ; 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 . 'not observed' 14 ppm . . . . . . 52953 7 2 . . N 15 N . 'not observed' 28 ppm . . . . . . 52953 7 3 . . H 1 H . 'not observed' 10 ppm . . . . . . 52953 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 . . 52953 7 2 $software_2 . . 52953 7 3 $software_3 . . 52953 7 4 $software_4 . . 52953 7 5 $software_5 . . 52953 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 52953 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name HNHA _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '3D HNHA' _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 D15N-H-H 119.952 8.367 8.375 D15N-HA-H 119.916 4.550 8.382 V16N-H-H 119.861 7.951 7.960 V16N-HA-H 119.863 4.064 7.961 A17N-H-H 126.634 8.328 8.342 A17N-HA-H 126.719 4.201 8.345 G18N-H-H 107.479 8.263 8.273 G18N-HA3-H 107.634 3.940 8.273 G19N-H-H 107.880 8.069 8.077 G19N-HA2-H 107.875 3.890 8.077 Y20N-H-H 119.265 8.258 8.266 Y20N-HA-H 119.256 4.674 8.264 H21N-H-H 120.459 8.325 8.326 H21N-HA-H 120.459 4.640 8.323 N22N-H-H 124.478 8.596 8.588 N22N-HA-H 124.592 3.724 8.593 L23N-H-H 120.694 8.926 8.938 L23N-HA-H 120.650 4.316 8.937 R24N-H-H 130.866 8.881 8.891 R24N-HA-H 130.837 4.657 8.891 C25N-H-H 120.657 9.011 9.008 C25N-HA-H 120.743 4.916 9.017 G26N-H-H 107.463 7.469 7.480 G26N-HA2-H 107.465 4.867 7.480 E27N-H-H 120.751 8.535 8.545 E27N-HA-H 120.747 5.035 8.547 V28N-H-H 123.717 8.689 8.718 V28N-HA-H 123.629 4.482 8.709 L29N-H-H 128.433 9.276 9.291 L29N-HA-H 128.432 5.260 9.291 F30N-HA-H 124.294 5.094 9.105 S31N-H-H 121.916 7.817 7.819 S31N-HA-H 121.934 4.392 7.819 A34N-H-H 124.029 8.124 8.140 A34N-HA-H 124.024 4.705 8.142 S35N-HA-H 116.447 4.739 8.009 Y36N-H-H 124.432 8.662 8.678 Y36N-HA-H 124.519 5.083 8.673 E37N-HA-H 124.388 5.002 9.139 V38N-H-H 119.902 9.807 9.816 V38N-HA-H 119.894 4.875 9.816 S39N-H-H 122.084 9.041 9.054 S39N-HA-H 122.076 4.634 9.054 L41N-H-H 126.605 9.019 9.039 L41N-HA-H 126.634 4.560 9.037 L42N-H-H 122.396 9.204 9.223 L42N-HA-H 122.399 4.406 9.221 C43N-H-H 117.555 7.753 7.765 C43N-HA-H 117.549 4.881 7.766 D44N-H-H 116.473 8.057 8.067 D44N-HA-H 116.464 4.746 8.070 Q45N-H-H 120.874 8.355 8.363 Q45N-HA-H 120.886 4.284 8.364 R46N-H-H 122.353 8.331 8.340 R46N-HA-H 122.343 5.291 8.339 L47N-H-H 127.717 8.926 8.943 L47N-HA-H 127.693 5.042 8.943 D50N-H-H 112.993 8.602 8.618 D50N-HA-H 112.966 4.294 8.618 G51N-H-H 105.801 7.823 7.837 G51N-HA3-H 105.797 3.649 7.834 G51N-HA2-H 105.772 4.503 7.834 E54N-H-H 115.866 7.638 7.645 E54N-HA-H 115.817 4.031 7.646 H55N-H-H 117.216 7.221 7.230 H55N-HA-H 117.149 4.036 7.232 F56N-H-H 119.769 8.552 8.575 F56N-HA-H 119.696 3.402 8.566 R57N-HA-H 119.379 3.868 8.662 L58N-H-H 115.748 7.764 7.773 L58N-HA-H 115.731 4.028 7.774 K59N-H-H 113.222 7.779 7.809 K59N-HA-H 113.177 4.077 7.800 H60N-H-H 113.625 7.719 7.750 H60N-HA-H 113.747 4.913 7.740 F61N-H-H 121.402 7.375 7.384 F61N-HA-H 121.396 4.501 7.385 T62N-H-H 115.124 7.517 7.526 T62N-HA-H 115.125 4.161 7.524 S65N-H-H 123.057 7.958 7.969 S65N-HA-H 122.998 4.256 7.963 L68N-H-H 129.460 7.843 7.855 L68N-HA-H 129.465 4.168 7.856 ; 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 . 'not observed' 14 ppm . . . . . . 52953 8 2 . . H 1 H . 'not observed' 11 ppm . . . . . . 52953 8 3 . . N 1 N . 'not observed' 28 ppm . . . . . . 52953 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 . . 52953 8 2 $software_2 . . 52953 8 3 $software_3 . . 52953 8 4 $software_4 . . 52953 8 5 $software_5 . . 52953 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 52953 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name HNHB _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D HNHB' _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 D15N-HA-H 120.119 4.538 8.400 D15N-HB-H 119.875 2.642 8.382 V16N-HB-H 119.827 2.079 7.955 A17N-H-H 126.549 8.305 8.346 A17N-HB-H 126.661 1.375 8.344 G19N-HA2-H 107.988 3.883 8.080 Y20N-HB3-H 119.263 3.002 8.265 Y20N-HB2-H 119.229 3.234 8.266 H21N-HB3-H 120.386 3.105 8.320 H21N-HB2-H 120.406 3.004 8.321 N22N-HB3-H 124.539 2.778 8.595 N22N-HB2-H 124.565 2.542 8.597 L23N-HA-H 120.707 4.324 8.945 L23N-HB3-H 120.605 2.072 8.936 L23N-HB2-H 120.706 1.529 8.927 R24N-HB*-H 130.774 1.774 8.882 C25N-HB2-H 120.747 3.329 9.021 E27N-HB-H 120.680 1.962 8.540 L29N-HB3-H 128.360 0.971 9.282 S31N-H-H 121.768 7.797 7.817 S31N-HB3-H 121.840 3.339 7.814 S31N-HB2-H 121.868 3.724 7.815 A32N-HB-H 125.403 1.489 7.819 A34N-HB-H 124.007 1.452 8.135 S35N-HB*-H 116.403 3.664 8.001 Y36N-HB3-H 124.496 2.504 8.666 Y36N-HB2-H 124.512 3.067 8.665 E37N-HB*-H 124.393 1.780 9.135 V38N-H-H 119.573 9.785 9.819 S39N-HB3-H 121.904 3.882 9.048 S39N-HB2-H 121.855 3.518 9.039 C40N-H-H 131.536 8.739 8.746 L41N-HB3-H 126.633 1.299 9.037 L41N-HB2-H 126.586 1.609 9.037 L42N-HB3-H 122.324 1.076 9.220 L42N-HB2-H 122.412 0.555 9.217 C43N-HB-H 117.476 3.344 7.766 D44N-HB*-H 116.422 2.825 8.074 Q45N-HB*-H 120.818 1.766 8.366 Q45N-HB3-H 120.816 2.056 8.363 R46N-HB-H 122.370 1.689 8.341 L47N-HB*-H 127.662 1.751 8.942 L49N-HB3-H 125.328 1.356 8.336 L49N-HB2-H 125.303 1.812 8.333 D50N-HB-H 112.931 2.697 8.613 Y52N-HB*-H 122.754 2.941 7.988 E54N-HB*-H 115.790 1.925 7.644 H55N-HB3-H 117.299 3.238 7.210 H55N-HB2-H 117.289 2.939 7.209 F56N-HB3-H 119.808 2.602 8.556 R57N-HB3-H 119.447 2.060 8.668 R57N-HB2-H 119.447 1.844 8.662 L58N-HB3-H 115.672 1.334 7.773 L58N-HB2-H 115.626 1.665 7.773 K59N-HB3-H 113.123 0.688 7.800 K59N-HB2-H 113.123 0.340 7.806 H60N-HB3-H 113.744 1.509 7.738 H60N-HB2-H 113.700 2.526 7.735 F61N-HB2-H 121.252 2.675 7.381 T62N-HB-H 115.071 4.070 7.526 L68N-HB-H 129.451 1.579 7.853 ; 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 . 'not observed' 14 ppm . . . . . . 52953 9 2 . . H 1 H . 'not observed' 11 ppm . . . . . . 52953 9 3 . . N 1 N . 'not observed' 28 ppm . . . . . . 52953 9 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 . . 52953 9 2 $software_2 . . 52953 9 3 $software_3 . . 52953 9 4 $software_4 . . 52953 9 5 $software_5 . . 52953 9 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 52953 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name HCCH_TOCSY _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 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '3D HCCH-TOCSY' _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 P4CA-CA-HA 64.356 64.283 4.440 P4CB-CA-HA 32.852 64.271 4.441 P4CD-CA-HA 51.588 64.264 4.443 P4CG-CA-HA 28.281 64.296 4.442 E5CA-CG-HG 57.864 36.981 2.014 E5CB-CG-HG 31.097 36.895 1.999 E5CG-CA-HA 37.111 57.737 4.131 E5CG-CG-HG 37.075 36.961 1.999 F6CA-CB-HB2 58.454 40.257 3.012 I8CA-CA-HA 61.844 61.786 3.770 I8CA-CB-HB 61.841 40.274 1.930 I8CA-CD1-HD1 61.864 14.044 0.910 I8CA-CG1-HG12 61.171 27.565 1.511 I8CA-CG1-HG13 61.900 27.453 1.227 I8CA-CG2-HG2 61.846 17.821 0.986 I8CB-CA-HA 40.359 61.788 3.770 I8CB-CB-HB 40.369 40.304 1.931 I8CB-CD1-HD1 40.370 14.038 0.909 I8CB-CG1-HG12 40.334 27.481 1.504 I8CB-CG1-HG13 40.325 27.494 1.225 I8CB-CG2-HG2 40.277 17.838 0.985 I8CD1-CA-HA 14.073 61.748 3.769 I8CD1-CB-HB 14.142 40.301 1.933 I8CD1-CD1-HD1 14.164 14.058 0.911 I8CD1-CG1-HG12 14.143 27.567 1.509 I8CD1-CG1-HG13 14.129 27.486 1.224 I8CD1-CG2-HG2 14.268 17.856 0.987 I8CG1-CA-HA 27.442 61.738 3.770 I8CG1-CB-HB 27.542 40.285 1.932 I8CG1-CD1-HD1 27.574 14.053 0.910 I8CG1-CG1-HG12 27.020 27.667 1.511 I8CG1-CG1-HG13 27.607 27.613 1.227 I8CG1-CG2-HG2 27.594 17.859 0.987 I8CG2-CA-HA 17.940 61.740 3.769 I8CG2-CB-HB 17.871 40.302 1.932 I8CG2-CD1-HD1 17.879 14.083 0.912 I8CG2-CG1-HG12 17.865 27.582 1.511 I8CG2-CG1-HG13 17.952 27.602 1.230 I8CG2-CG2-HG2 17.997 17.877 0.987 K9CA-CA-HA 58.932 58.870 4.165 K9CA-CB-HB3 58.977 34.486 1.795 K9CA-CB-HB2 58.979 34.500 1.725 K9CA-CD-HD 58.896 30.037 1.671 K9CA-CE-HE 58.906 43.014 2.990 K9CA-CG-HG 58.965 25.622 1.401 K9CB-CA-HA 34.581 58.849 4.167 K9CB-CB-HB3 34.577 34.486 1.794 K9CB-CB-HB2 34.563 34.402 1.723 K9CB-CD-HD 34.645 30.031 1.671 K9CB-CE-HE 34.592 43.020 2.989 K9CB-CG-HG 34.546 25.628 1.401 K9CD-CA-HA 30.180 58.932 4.166 K9CD-CB-HB3 30.172 34.426 1.797 K9CD-CB-HB2 30.246 34.647 1.722 K9CD-CD-HD 30.119 29.978 1.678 K9CD-CE-HE 30.065 42.982 2.993 K9CD-CG-HG 30.081 25.674 1.406 K9CE-CB-HB3 43.124 34.379 1.791 K9CE-CB-HB2 43.163 34.551 1.726 K9CE-CD-HD 43.070 29.964 1.680 K9CE-CE-HE 43.160 42.973 2.993 K9CE-CG-HG 43.129 25.621 1.401 K9CG-CA-HA 25.704 58.864 4.164 K9CG-CB-HB3 25.591 34.457 1.792 K9CG-CB-HB2 25.777 34.474 1.722 K9CG-CD-HD 25.768 30.003 1.673 K9CG-CE-HE 25.793 42.990 2.991 K9CG-CG-HG 25.771 25.609 1.401 V10CA-CA-HA 62.390 62.306 3.703 V10CA-CB-HB 62.421 33.917 2.120 V10CA-CG1-HG1 62.418 21.326 0.965 V10CA-CG2-HG2 62.416 20.458 0.962 V10CB-CA-HA 34.049 62.323 3.703 V10CB-CB-HB 33.969 33.911 2.121 V10CB-CG1-HG1 34.016 21.346 0.965 V10CB-CG2-HG2 34.030 20.510 0.963 V10CG-CA-HA 21.012 62.310 3.703 V10CG-CB-HB 21.062 33.919 2.124 V10CG-CG1-HG1 20.862 21.315 0.966 V10CG-CG2-HG2 21.140 20.488 0.964 Q11CA-CA-HA 54.461 54.376 4.689 Q11CA-CB-HB3 54.561 29.885 2.078 Q11CA-CB-HB2 54.551 29.915 1.959 Q11CA-CG-HG 54.442 34.196 2.402 Q11CB-CA-HA 30.637 54.331 4.689 Q11CB-CB-HB3 29.945 29.883 2.079 Q11CB-CB-HB2 29.960 29.915 1.960 Q11CB-CG-HG 30.039 34.162 2.402 Q11CG-CA-HA 34.313 54.369 4.689 Q11CG-CB-HB3 34.326 29.893 2.081 Q11CG-CB-HB2 34.329 29.809 1.950 Q11CG-CG-HG 34.356 34.196 2.402 P14CA-CA-HA 64.034 63.982 4.374 P14CA-CB-HB3 64.064 32.806 2.231 P14CA-CB-HB2 64.038 32.824 1.859 P14CA-CG-HG 64.049 28.133 1.972 P14CB-CA-HA 32.895 63.988 4.373 P14CB-CB-HB3 32.930 32.845 2.231 P14CB-CB-HB2 32.933 32.810 1.862 P14CB-CG-HG 32.773 28.108 1.977 P14CD-CA-HA 51.319 63.991 4.373 P14CD-CB-HB3 51.325 32.823 2.230 P14CD-CB-HB2 51.291 32.841 1.863 P14CG-CA-HA 28.273 63.973 4.374 P14CG-CB-HB3 28.165 32.747 2.225 P14CG-CB-HB2 28.152 32.802 1.856 D15CA-CA-HA 55.215 55.081 4.567 D15CA-CB-HB3 55.140 41.802 2.663 D15CA-CB-HB2 55.164 41.897 2.618 D15CB-CA-HA 41.944 55.086 4.567 D15CB-CB-HB3 41.926 41.837 2.662 D15CB-CB-HB2 41.892 41.807 2.615 V16CA-CA-HA 63.207 63.164 4.079 V16CA-CB-HB 63.117 33.500 2.075 V16CA-CG1-HG1 63.197 21.926 0.886 V16CA-CG2-HG2 63.188 21.091 0.894 V16CB-CA-HA 33.544 63.148 4.079 V16CB-CB-HB 33.601 33.498 2.075 V16CB-CG1-HG1 33.566 21.924 0.887 V16CB-CG2-HG2 33.584 21.080 0.893 V16CG-CA-HA 21.633 63.167 4.079 V16CG-CB-HB 21.535 33.513 2.072 V16CG-CG1-HG1 21.455 21.910 0.887 V16CG-CG2-HG2 21.727 21.090 0.893 A17CA-CA-HA 54.634 53.827 4.223 A17CA-CB-HB 53.875 19.755 1.366 A17CB-CA-HA 19.812 53.805 4.218 A17CB-CA-HB 19.834 53.804 1.367 A17CB-CB-HB 19.839 19.830 1.372 G18CA-CA-HA3 46.423 46.326 3.934 G18CA-CA-HA2 46.489 46.374 3.267 G19CA-CA-HA3 46.055 45.900 4.031 G19CA-CA-HA2 46.089 45.901 3.912 Y20CA-CB-HB3 58.253 39.355 3.008 Y20CA-CB-HB2 58.232 39.365 3.236 Y20CB-CA-HA 39.525 58.132 4.698 Y20CB-CB-HB3 39.505 39.387 3.002 Y20CB-CB-HB2 39.322 39.299 3.224 H21CA-CB-HB3 56.860 32.736 3.059 H21CA-CB-HB2 56.868 32.739 2.945 H21CB-CB-HB3 32.601 32.876 3.051 H21CB-CB-HB2 32.802 32.802 2.950 N22CA-CA-HA 54.844 54.754 3.746 N22CA-CB-HB3 54.794 38.105 2.765 N22CA-CB-HB2 54.768 38.149 2.590 N22CB-CA-HA 38.159 54.771 3.746 N22CB-CB-HB3 38.088 38.087 2.763 N22CB-CB-HB2 38.105 38.159 2.590 L23CA-CA-HA 55.942 55.864 4.340 L23CA-CB-HB3 55.913 44.163 2.029 L23CA-CB-HB2 55.920 44.249 1.537 L23CA-CD-HD 55.906 24.151 0.954 L23CA-CG-HG 55.919 27.328 0.885 L23CB-CA-HA 44.335 55.867 4.333 L23CB-CB-HB3 44.347 44.323 2.026 L23CB-CD-HD 44.340 24.232 0.952 L23CB-CG-HG 44.290 26.978 0.889 L23CD-CA-HA 24.187 55.966 4.337 L23CD-CB-HB3 24.266 44.360 2.034 L23CD-CD-HD 24.231 24.150 0.952 L23CG-CA-HA 27.461 55.802 4.331 L23CG-CB-HB3 27.629 44.268 2.032 L23CG-CD-HD 27.464 24.140 0.954 L23CG-CG-HG 27.514 27.314 0.887 R24CA-CB-HB3 57.869 30.495 1.816 R24CA-CD-HD3 57.732 44.323 3.229 R24CA-CD-HD2 57.810 44.358 3.145 R24CB-CD-HD3 30.731 44.298 3.226 R24CB-CD-HD2 30.662 44.356 3.147 R24CD-CA-HA 44.423 57.680 4.669 R24CD-CB-HB3 44.477 30.476 1.810 R24CD-CD-HD3 44.354 44.285 3.215 R24CD-CD-HD2 44.400 44.290 3.147 R24CG-CA-HA 28.870 57.893 4.666 R24CG-CB-HB3 28.804 30.409 1.809 R24CG-CD-HD2 28.629 44.286 3.154 C25CA-CB-HB3 58.265 31.327 2.826 C25CA-CB-HB2 58.513 31.328 3.346 C25CB-CA-HA 31.775 58.063 4.918 C25CB-CB-HB3 31.365 31.252 2.829 C25CB-CB-HB2 31.421 31.360 3.351 G26CA-CA-HA2 46.710 46.348 4.854 E27CA-CA-HA 55.901 55.780 5.054 E27CA-CB-HB 55.889 33.803 1.967 E27CA-CG-HG 55.867 37.800 2.240 E27CB-CA-HA 33.899 55.658 5.053 E27CB-CB-HB 33.864 33.783 1.962 E27CB-CG-HG 33.826 37.773 2.237 E27CG-CA-HA 37.892 55.787 5.055 E27CG-CB-HB 37.850 33.801 1.962 V28CA-CA-HA 62.733 62.575 4.503 V28CA-CB-HB 62.614 32.678 1.552 V28CA-CG1-HG1 62.629 22.949 0.800 V28CA-CG2-HG2 62.633 23.814 0.403 V28CB-CA-HA 32.784 62.698 4.498 V28CB-CB-HB 32.851 32.737 1.547 V28CB-CG1-HG1 32.732 22.975 0.798 V28CB-CG2-HG2 32.764 23.742 0.404 V28CG-CA-HA 23.423 62.653 4.498 V28CG-CB-HB 23.331 32.753 1.551 V28CG-CG1-HG1 23.495 22.989 0.799 V28CG-CG2-HG2 23.296 23.730 0.404 L29CA-CA-HA 53.588 53.594 5.275 L29CA-CB-HB3 53.492 45.815 0.948 L29CA-CB-HB2 53.637 45.692 1.444 L29CA-CD1-HD1 53.639 24.683 0.630 L29CA-CD2-HD2 53.599 25.939 0.667 L29CA-CG-HG 53.566 28.196 1.451 L29CB-CA-HA 45.889 53.595 5.273 L29CB-CB-HB3 45.798 45.553 0.938 L29CB-CB-HB2 45.744 45.610 1.449 L29CB-CD1-HD1 45.905 24.709 0.629 L29CB-CD2-HD2 45.826 26.008 0.667 L29CB-CG-HG 45.926 28.205 1.449 L29CD-CD2-HD2 25.002 25.966 0.667 L29CD1-CB-HB2 24.851 45.736 1.458 L29CD2-CA-HA 25.573 53.529 5.274 L29CD2-CB-HB3 25.528 45.820 0.938 L29CD2-CD1-HD1 25.733 24.718 0.630 L29CD2-CG-HG 25.521 28.177 1.444 L29CG-CA-HA 28.379 53.529 5.269 L29CG-CB-HB3 28.418 45.899 0.940 L29CG-CB-HB2 28.240 45.704 1.445 L29CG-CD1-HD1 28.330 24.730 0.628 L29CG-CD2-HD2 28.320 26.006 0.668 L29CG-CG-HG 28.229 28.172 1.447 F30CA-CA-HA 56.336 56.285 5.119 F30CA-CB-HB3 56.318 43.643 2.380 F30CA-CB-HB2 56.373 43.595 2.161 F30CB-CA-HA 43.643 56.270 5.134 S31CA-CA-HA 56.825 56.726 4.413 S31CA-CB-HB3 57.099 66.038 3.312 S31CA-CB-HB2 57.162 65.994 3.729 S31CB-CA-HA 66.181 57.025 4.411 A32CA-CB-HB 51.908 18.406 1.477 A32CB-CA-HA 18.400 51.877 3.595 A32CB-CB-HB 18.483 18.406 1.483 P33CA-CA-HA 65.610 65.497 4.437 P33CA-CB-HB3 65.475 35.567 2.181 P33CA-CB-HB2 65.496 35.570 2.564 P33CA-CG-HG3 65.495 25.489 1.910 P33CA-CG-HG2 65.429 25.493 2.013 P33CB-CA-HA 35.582 65.444 4.434 P33CB-CB-HB3 35.657 35.559 2.180 P33CB-CB-HB2 35.681 35.619 2.568 P33CB-CD-HD3 35.640 51.336 3.693 P33CB-CD-HD2 35.469 51.224 3.487 P33CB-CG-HG3 35.451 25.505 1.907 P33CB-CG-HG2 35.713 25.381 2.007 P33CD-CA-HA 51.309 65.265 4.436 P33CD-CB-HB3 51.615 35.521 2.171 P33CD-CB-HB2 51.621 35.619 2.561 P33CD-CD-HD2 51.345 51.114 3.480 P33CD-CG-HG3 51.308 25.453 1.915 P33CD-CG-HG2 51.513 25.426 2.013 P33CG-CA-HA 25.629 65.525 4.434 P33CG-CB-HB3 25.617 35.611 2.179 P33CG-CB-HB2 25.474 35.623 2.560 P33CG-CD-HD3 25.542 51.410 3.710 P33CG-CD-HD2 25.503 51.163 3.482 P33CG-CG-HG3 25.582 25.529 1.914 P33CG-CG-HG2 25.440 25.375 2.006 A34CA-CB-HB 53.536 20.429 1.457 A34CB-CA-HA 20.500 53.505 4.712 S35CA-CB-HB3 58.638 64.103 3.637 S35CA-CB-HB2 58.648 64.095 3.693 S35CB-CB-HB2 64.232 64.090 3.684 Y36CA-CA-HA 57.812 57.796 5.101 Y36CA-CB-HB3 57.703 41.527 2.497 Y36CA-CB-HB2 58.199 41.455 3.083 Y36CB-CA-HA 41.677 57.603 5.099 Y36CB-CB-HB2 41.485 41.446 3.076 E37CA-CA-HA 55.115 55.081 5.016 E37CA-CB-HB3 54.923 36.230 1.662 E37CA-CB-HB2 55.069 36.294 1.805 E37CA-CG-HG 55.110 38.257 1.970 E37CB-CG-HG 36.114 38.202 1.970 E37CG-CB-HB3 38.492 36.188 1.669 E37CG-CB-HB2 38.439 36.236 1.798 E37CG-CG-HG 38.445 38.260 1.974 V38CA-CB-HB 60.887 35.637 1.669 V38CA-CG1-HG1 60.864 23.419 0.598 V38CA-CG2-HG2 60.857 22.394 0.012 V38CB-CB-HB 35.932 36.032 1.664 V38CB-CG1-HG1 35.673 23.423 0.597 V38CB-CG2-HG2 35.709 22.390 0.011 V38CG-CB-HB 22.907 35.691 1.673 V38CG-CG1-HG1 22.818 23.418 0.598 V38CG-CG2-HG2 23.099 22.410 0.012 S39CA-CA-HA 57.397 57.212 4.659 S39CA-CB-HB3 57.420 64.118 3.888 S39CA-CB-HB2 57.316 64.138 3.566 S39CB-CA-HA 64.173 57.288 4.653 S39CB-CB-HB2 64.286 64.158 3.566 C40CA-CA-HA 62.107 62.177 4.408 C40CA-CB-HB3 62.078 30.555 3.575 C40CA-CB-HB2 62.090 30.547 2.769 C40CB-CA-HA 30.628 62.057 4.403 C40CB-CB-HB3 30.800 30.593 3.551 L41CA-CA-HA 56.480 56.311 4.573 L41CA-CB-HB3 56.605 43.157 1.295 L41CA-CB-HB2 56.592 43.215 1.590 L41CA-CD1-HD1 56.410 23.382 0.837 L41CA-CD2-HD2 56.482 26.202 0.707 L41CB-CA-HA 43.445 56.332 4.573 L41CB-CD2-HD2 43.279 26.288 0.707 L41CD1-CA-HA 23.517 56.346 4.572 L41CD1-CD1-HD1 23.489 23.415 0.834 L41CD1-CD2-HD2 23.438 26.213 0.707 L41CD2-CA-HA 26.130 56.370 4.575 L41CD2-CD1-HD1 26.085 23.554 0.834 L41CD2-CD2-HD2 26.176 26.221 0.709 L41CG-CA-HA 28.423 56.527 4.575 L41CG-CD2-HD2 28.400 26.197 0.700 L42CA-CB-HB3 56.778 42.023 1.061 L42CA-CB-HB2 56.752 41.993 0.570 L42CA-CD1-HD1 56.734 27.022 0.844 L42CA-CD2-HD2 56.839 24.330 0.779 L42CA-CG-HG 56.666 29.278 1.635 L42CB-CA-HA 41.894 56.643 4.417 L42CB-CB-HB3 41.871 42.102 1.076 L42CB-CB-HB2 42.114 42.036 0.571 L42CB-CD1-HD1 41.998 27.074 0.846 L42CB-CD2-HD2 42.104 24.328 0.778 L42CB-CG-HG 42.245 29.424 1.629 L42CD1-CA-HA 26.990 56.639 4.415 L42CD1-CB-HB3 26.791 41.921 1.072 L42CD1-CB-HB2 26.981 41.969 0.578 L42CD1-CD2-HD2 27.003 24.330 0.779 L42CD1-CG-HG 26.883 29.364 1.630 L42CD2-CA-HA 24.496 56.634 4.418 L42CD2-CB-HB3 24.300 42.014 1.070 L42CD2-CB-HB2 24.675 42.071 0.560 L42CD2-CD1-HD1 24.399 27.000 0.845 L42CD2-CD2-HD2 24.441 24.322 0.781 L42CD2-CG-HG 24.450 29.281 1.628 L42CG-CA-HA 29.215 56.674 4.414 L42CG-CB-HB3 29.477 41.894 1.084 L42CG-CB-HB2 29.331 41.898 0.565 L42CG-CD1-HD1 29.441 27.046 0.846 L42CG-CD2-HD2 29.452 24.366 0.779 D44CA-CB-HB3 55.416 41.186 2.891 D44CB-CB-HB3 41.263 41.209 2.890 Q45CA-CA-HA 57.909 57.770 4.299 Q45CA-CB-HB* 57.843 31.911 1.776 Q45CA-CG-HG3 57.961 36.217 2.447 Q45CA-CG-HG2 57.930 36.124 2.528 Q45CB-CA-HA 32.201 57.855 4.293 Q45CB-CB-HB* 32.001 31.925 1.763 Q45CB-CG-HG3 32.074 36.159 2.445 Q45CB-CG-HG2 31.990 36.122 2.524 Q45CG-CA-HA 36.242 57.845 4.298 Q45CG-CB-HB* 36.170 31.899 1.770 Q45CG-CG-HG3 36.249 36.080 2.445 Q45CG-CG-HG2 36.231 36.180 2.527 R46CA-CA-HA 55.580 55.444 5.316 R46CA-CB-HB 55.680 33.039 1.671 R46CA-CD-HD3 55.660 44.448 3.060 R46CA-CD-HD2 55.601 44.465 2.976 R46CA-CG-HG 55.887 28.446 1.349 R46CB-CA-HA 33.085 55.474 5.309 R46CB-CB-HB 33.115 33.027 1.671 R46CB-CD-HD3 33.122 44.468 3.060 R46CB-CD-HD2 33.119 44.445 2.976 R46CB-CG-HG 32.822 28.425 1.338 R46CD-CA-HA 44.519 55.553 5.310 R46CD-CB-HB 44.612 33.051 1.670 R46CD-CD-HD3 44.618 44.525 3.061 R46CD-CD-HD2 44.453 44.466 2.980 R46CG-CA-HA 28.392 55.613 5.312 R46CG-CB-HB 28.354 33.051 1.669 R46CG-CD-HD3 28.415 44.491 3.064 R46CG-CD-HD2 28.221 44.479 2.979 R46CG-CG-HG 28.505 28.424 1.342 L47CA-CA-HA 52.659 52.565 5.057 L47CA-CB-HB3 52.558 43.251 1.669 L47CA-CB-HB2 52.610 43.200 1.767 L47CA-CD1-HD1 52.603 25.318 0.410 L47CA-CD2-HD2 52.611 25.501 0.752 L47CA-CG-HG 52.542 28.931 1.570 L47CB-CA-HA 43.304 52.592 5.056 L47CB-CB-HB3 43.445 43.375 1.677 L47CB-CB-HB2 43.366 43.353 1.773 L47CB-CD1-HD1 43.279 25.301 0.409 L47CB-CD2-HD2 43.358 25.593 0.751 L47CD2-CA-HA 25.512 52.546 5.058 L47CD2-CB-HB3 25.514 43.365 1.687 L47CD2-CB-HB2 25.433 43.243 1.774 L47CD2-CD1-HD1 25.482 25.316 0.410 L47CD2-CD2-HD2 25.461 25.532 0.752 L47CG-CA-HA 28.784 52.724 5.058 L47CG-CB-HB2 29.157 43.296 1.779 L47CG-CD1-HD1 29.100 25.329 0.409 L47CG-CD2-HD2 29.026 25.506 0.752 L47CG-CG-HG 28.885 28.867 1.562 P48CA-CA-HA 64.123 64.117 4.672 P48CA-CB-HB3 63.916 32.938 2.036 P48CA-CB-HB2 64.057 32.762 2.553 P48CA-CD-HD3 64.004 51.177 3.631 P48CA-CD-HD2 64.039 51.071 3.772 P48CA-CG-HG 64.048 28.899 2.113 P48CB-CA-HA 32.848 64.135 4.671 P48CB-CB-HB2 32.903 32.739 2.543 P48CB-CD-HD3 32.790 51.168 3.630 P48CB-CD-HD2 32.906 51.147 3.779 P48CB-CG-HG 32.895 28.933 2.121 P48CD-CA-HA 51.417 63.853 4.667 P48CD-CB-HB3 51.454 32.776 2.035 P48CD-CB-HB2 51.465 32.739 2.549 P48CD-CD-HD3 51.311 51.207 3.632 P48CD-CG-HG 51.366 28.936 2.110 P48CG-CA-HA 29.053 63.980 4.668 P48CG-CB-HB3 29.010 32.744 2.035 P48CG-CB-HB2 29.156 32.686 2.542 P48CG-CG-HG 28.971 28.815 2.109 L49CA-CA-HA 60.853 60.701 3.859 L49CA-CB-HB3 60.814 43.616 1.291 L49CA-CB-HB2 60.869 43.593 1.858 L49CA-CD1-HD1 60.881 26.393 0.822 L49CA-CD2-HD2 60.907 26.824 0.744 L49CA-CG-HG 60.580 31.469 1.860 L49CB-CA-HA 43.905 60.702 3.862 L49CB-CB-HB2 43.614 43.628 1.845 L49CB-CD1-HD1 43.761 26.307 0.824 L49CB-CD2-HD2 43.699 26.785 0.745 L49CB-CG-HG 44.232 31.516 1.849 L49CD2-CA-HA 26.696 60.775 3.858 L49CD2-CB-HB2 27.041 43.650 1.856 L49CD2-CD1-HD1 26.782 26.426 0.822 L49CD2-CD2-HD2 26.678 26.825 0.744 L49CG-CA-HA 31.549 60.403 3.867 D50CA-CA-HA 56.763 56.460 4.306 D50CA-CB-HB 56.544 40.937 2.699 D50CB-CA-HA 41.067 56.583 4.307 D50CB-CB-HB 41.078 41.096 2.701 G51CA-CA-HA3 45.498 45.445 3.688 G51CA-CA-HA2 45.508 45.510 4.510 Y52CA-CA-HA 65.954 65.702 4.057 Y52CA-CB-HB* 65.834 37.982 2.903 Y52CB-CA-HA 38.088 65.755 4.069 Y52CB-CB-HB* 38.063 38.057 2.906 P53CA-CA-HA 67.803 67.686 3.609 P53CA-CB-HB3 67.851 31.653 1.631 P53CA-CB-HB2 67.658 31.631 1.733 P53CA-CG-HG3 67.581 30.286 2.014 P53CA-CG-HG2 67.653 30.016 0.749 P53CB-CA-HA 31.748 67.720 3.608 P53CD-CA-HA 51.013 67.767 3.591 P53CD-CB-HB2 50.963 31.564 1.729 P53CD-CD-HD2 50.979 50.834 3.142 P53CD-CG-HG3 50.932 30.105 2.011 P53CD-CG-HG2 50.855 29.972 0.768 P53CG-CA-HA 29.999 67.688 3.611 P53CG-CG-HG2 29.960 29.959 0.773 E54CA-CA-HA 59.995 59.957 4.048 E54CA-CB-HB3 59.820 30.526 1.986 E54CA-CB-HB2 59.913 30.561 1.898 E54CA-CG-HG 59.883 36.987 2.222 E54CB-CB-HB2 30.672 30.549 1.873 E54CB-CG-HG 30.654 37.011 2.223 E54CG-CA-HA 37.103 59.874 4.047 E54CG-CB-HB3 37.106 30.534 1.990 E54CG-CB-HB2 37.006 30.550 1.876 E54CG-CG-HG 37.181 37.005 2.222 H55CA-CB-HB3 60.427 29.106 3.234 H55CA-CB-HB2 60.392 29.145 2.921 H55CB-CA-HA 29.246 60.325 4.045 F56CA-CA-HA 63.843 63.962 3.404 F56CA-CB-HB3 63.846 39.924 2.609 F56CA-CB-HB2 63.869 39.901 3.453 F56CB-CA-HA 40.022 63.825 3.395 F56CB-CB-HB2 40.037 39.979 3.469 R57CA-CB-HB3 60.498 31.601 2.061 R57CA-CD-HD3 60.636 44.104 3.338 R57CA-CD-HD2 60.605 44.147 3.197 R57CA-CG-HG3 60.483 28.742 1.742 R57CA-CG-HG2 60.493 28.806 1.528 R57CB-CD-HD3 31.657 44.133 3.336 R57CB-CD-HD2 31.387 44.168 3.205 R57CB-CG-HG3 31.675 28.849 1.739 R57CD-CB-HB3 44.192 31.602 2.068 R57CD-CD-HD3 44.174 44.156 3.331 R57CD-CG-HG3 44.097 28.833 1.749 R57CG-CD-HD3 28.795 44.102 3.330 R57CG-CD-HD2 28.609 44.206 3.203 R57CG-CG-HG3 28.744 28.777 1.743 L58CA-CA-HA 57.837 57.707 4.037 L58CA-CB-HB3 57.839 43.619 1.329 L58CA-CB-HB2 57.720 43.504 1.697 L58CA-CD1-HD1 57.750 25.745 0.832 L58CA-CD2-HD2 57.810 24.040 0.819 L58CB-CA-HA 43.663 57.736 4.040 L58CB-CB-HB3 43.560 43.533 1.313 L58CB-CD1-HD1 43.634 25.734 0.832 L58CB-CD2-HD2 43.731 24.014 0.814 L58CD1-CA-HA 25.774 57.712 4.038 L58CD1-CB-HB3 25.829 43.576 1.317 L58CD1-CD2-HD2 25.700 23.993 0.814 L58CD2-CA-HA 24.053 57.754 4.044 L58CD2-CB-HB3 24.065 43.597 1.320 L58CD2-CD1-HD1 24.112 25.711 0.832 L58CD2-CD2-HD2 24.032 23.897 0.819 L58CG-CA-HA 27.772 57.741 4.040 L58CG-CB-HB3 27.804 43.593 1.313 L58CG-CB-HB2 27.923 43.483 1.696 L58CG-CD2-HD3 27.961 24.010 0.813 K59CA-CA-HA 56.124 55.981 4.090 K59CA-CB-HB3 56.096 32.456 0.668 K59CA-CB-HB2 56.032 32.471 0.344 K59CA-CE-HE3 55.973 42.797 2.907 K59CA-CE-HE2 56.118 42.808 2.852 K59CA-CG-HG 56.110 25.133 0.949 K59CB-CA-HA 32.512 55.957 4.090 K59CB-CB-HB3 32.497 32.446 0.670 K59CB-CB-HB2 32.428 32.450 0.337 K59CB-CD-HD 32.798 28.492 1.366 K59CB-CE-HE3 32.580 42.763 2.902 K59CB-CE-HE2 32.581 42.837 2.863 K59CB-CG-HG 32.573 25.171 0.947 K59CD-CA-HA 28.818 56.024 4.091 K59CD-CB-HB3 28.644 32.492 0.662 K59CD-CB-HB2 28.690 32.469 0.338 K59CD-CE-HE3 28.630 42.773 2.901 K59CD-CE-HE2 28.614 42.813 2.865 K59CD-CG-HG 28.678 25.154 0.946 K59CE-CA-HA 42.786 55.984 4.084 K59CE-CB-HB3 42.809 32.396 0.664 K59CE-CB-HB2 42.979 32.441 0.339 K59CE-CD-HD 43.049 28.523 1.370 K59CE-CE-HE3 42.969 42.858 2.907 K59CE-CE-HE2 42.938 42.752 2.862 K59CE-CG-HG 42.899 25.150 0.949 K59CG-CA-HA 25.138 55.995 4.089 K59CG-CB-HB3 25.175 32.321 0.653 K59CG-CB-HB2 25.125 32.493 0.337 K59CG-CD-HD 25.703 28.492 1.370 K59CG-CE-HE3 25.174 42.776 2.905 K59CG-CE-HE2 25.156 42.816 2.863 K59CG-CG-HG 25.061 25.310 0.945 H60CA-CB-HB3 55.154 30.924 1.554 H60CA-CB-HB2 55.146 30.970 2.505 H60CB-CA-HA 31.012 55.102 4.941 F61CA-CB-HB2 58.287 41.394 2.715 F61CB-CA-HA 41.424 58.251 4.511 T62CA-CA-HA 62.467 62.456 4.172 T62CA-CB-HB 62.479 70.613 4.068 T62CA-CG2-HG2 62.471 22.103 1.043 T62CB-CA-HA 70.720 62.467 4.174 T62CB-CB-HB 70.734 70.606 4.067 T62CB-CG2-HG2 70.858 22.048 1.041 T62CG2-CA-HA 22.138 62.460 4.173 T62CG2-CB-HB 22.154 70.586 4.066 T62CG2-CG2-HG2 22.182 22.070 1.042 N63CA-CA-HA 54.047 53.934 4.626 N63CA-CB-HB3 54.048 39.742 2.775 N63CA-CB-HB2 54.066 39.810 2.636 N63CB-CA-HA 39.861 53.949 4.627 N63CB-CB-HB3 39.764 39.672 2.774 N63CB-CB-HB2 39.784 39.810 2.639 S67CA-CA-HA 59.286 59.260 4.499 S67CA-CB-HB3 59.311 64.754 3.858 S67CA-CB-HB2 59.432 64.633 3.771 S67CB-CA-HA 64.863 59.256 4.499 S67CB-CB-HB3 64.915 64.706 3.862 S67CB-CB-HB2 64.749 64.550 3.776 L68CA-CA-HA 57.804 57.703 4.187 L68CA-CB-HB 57.783 44.121 1.576 L68CA-CD1-HD1 57.783 26.052 0.893 L68CA-CD2-HD2 57.773 24.353 0.854 L68CA-CG-HG 57.794 27.994 1.589 L68CB-CA-HA 44.216 57.651 4.186 L68CB-CB-HB 44.218 44.134 1.576 L68CB-CD1-HD1 44.225 26.057 0.892 L68CB-CD2-HD2 44.311 24.344 0.853 L68CB-CG-HG 44.180 28.027 1.587 L68CD1-CA-HA 26.010 57.629 4.187 L68CD1-CB-HB 25.876 44.133 1.577 L68CD1-CD1-HD1 25.914 26.047 0.892 L68CD1-CD2-HD2 25.989 24.364 0.853 L68CD1-CG-HG 25.876 27.947 1.593 L68CD2-CA-HA 24.503 57.661 4.186 L68CD2-CB-HB 24.543 44.108 1.576 L68CD2-CD1-HD1 24.491 26.043 0.891 L68CD2-CD2-HD2 24.723 24.341 0.853 L68CD2-CG-HG 24.410 27.990 1.591 L68CG-CA-HA 28.149 57.663 4.186 L68CG-CB-HB 28.136 44.147 1.575 L68CG-CD1-HD1 28.183 26.049 0.892 L68CG-CD2-HD2 28.200 24.358 0.854 L68CG-CG-HG 28.069 27.979 1.594 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 14 ppm . . . . . . 52953 10 2 . . C 13 C . 'not observed' 40 ppm . . . . . . 52953 10 3 . . C 13 C . 'not observed' 70 ppm . . . . . . 52953 10 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 . . 52953 10 2 $software_2 . . 52953 10 3 $software_3 . . 52953 10 4 $software_4 . . 52953 10 5 $software_5 . . 52953 10 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 52953 _Spectral_peak_list.ID 11 _Spectral_peak_list.Name DQF-COSY _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 11 _Spectral_peak_list.Experiment_name '2D DQF-COSY' _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 Y20HD*-HE* 7.314 6.941 Y20HE*-HD* 6.944 7.310 H21HD2-HE2 7.015 7.885 H21HE2-HD2 7.886 7.011 L29HG-HD1 1.449 0.625 L29HG-HD2 1.447 0.666 F30HD*-HE* 5.987 6.539 F30HE*-HD* 6.543 5.982 F30HE*-HZ 6.545 6.403 F30HZ-HE* 6.402 6.541 Y36HB3-HB2 2.502 3.067 Y36HB2-HB3 3.072 2.494 Y36HD*-HE* 6.952 6.521 Y36HE*-HD* 6.525 6.946 V38HB-HG1 1.668 0.594 V38HB-HG2 1.669 0.010 L41HB2-HG 1.560 1.361 L41HD1-HG 0.837 1.366 L41HD2-HG 0.707 1.364 L41HG-HB2 1.368 1.563 L41HG-HD1 1.370 0.835 L41HG-HD2 1.372 0.703 Y52HA-H 4.090 8.000 F56HD*-HE* 7.113 6.276 F56HE*-HD* 6.280 7.108 F56HE*-HZ 6.279 6.551 F56HZ-HE* 6.553 6.279 L58HD2-HG 0.797 1.619 L58HG-HB3 1.625 1.319 L58HG-HD1 1.625 0.833 L58HG-HD2 1.621 0.804 F61HB3-HB2 3.073 2.708 F61HB2-HB3 2.711 3.067 F61HD*-HE* 7.074 7.385 F61HE*-HD* 7.388 7.069 F61HE*-HZ 7.392 7.448 F61HZ-HE* 7.448 7.384 ; 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 . 'not observed' 14 ppm . . . . . . 52953 11 2 . . H 1 H . 'not observed' 11 ppm . . . . . . 52953 11 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 . . 52953 11 2 $software_2 . . 52953 11 3 $software_3 . . 52953 11 4 $software_4 . . 52953 11 5 $software_5 . . 52953 11 stop_ save_