data_27171 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; FXN_AIN_ISCU ; _BMRB_accession_number 27171 _BMRB_flat_file_name bmr27171.str _Entry_type original _Submission_date 2017-07-10 _Accession_date 2017-07-10 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Peak lists from 15N-HSQC spectra of FXN interacting with AIN or AINU' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Kai . . 2 Markley John . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count spectral_peak_list 13 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2018-05-17 update BMRB 'update entry citation' 2017-07-12 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 4342 'Assignment of the 1H, 15N, and 13C Resonances of the C-terminal Domain of Frataxin, the Protein Involved in Friedreich Ataxia.' stop_ _Original_release_date 2017-07-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Interactions of iron-bound frataxin with ISCU and ferredoxin on the cysteine desulfurase complex leading to Fe-S cluster assembly. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29576242 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cai Kai . . 2 Frederick Ronnie O. . 3 Tonelli Marco . . 4 Markley John L. . stop_ _Journal_abbreviation 'J. Inorg. Biochem.' _Journal_name_full 'Journal of inorganic biochemistry' _Journal_volume 183 _Journal_issue . _Journal_ISSN 1873-3344 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 107 _Page_last 116 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Frataxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Frataxin Mature Version' $Frataxin stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Frataxin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Frataxin _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 130 _Mol_residue_sequence ; SGTLGHPGSLDETTYERLAE ETLDSLAEFFEDLADKPYTF EDYDVSFGSGVLTVKLGGDL GTYVINKQTPNKQIWLSSPS SGPKRYDWTGKNWVFSHDGV SLHELLAAELTKALKTKLDL SWLAYSGKDA ; loop_ _Residue_seq_code _Residue_label 1 SER 2 GLY 3 THR 4 LEU 5 GLY 6 HIS 7 PRO 8 GLY 9 SER 10 LEU 11 ASP 12 GLU 13 THR 14 THR 15 TYR 16 GLU 17 ARG 18 LEU 19 ALA 20 GLU 21 GLU 22 THR 23 LEU 24 ASP 25 SER 26 LEU 27 ALA 28 GLU 29 PHE 30 PHE 31 GLU 32 ASP 33 LEU 34 ALA 35 ASP 36 LYS 37 PRO 38 TYR 39 THR 40 PHE 41 GLU 42 ASP 43 TYR 44 ASP 45 VAL 46 SER 47 PHE 48 GLY 49 SER 50 GLY 51 VAL 52 LEU 53 THR 54 VAL 55 LYS 56 LEU 57 GLY 58 GLY 59 ASP 60 LEU 61 GLY 62 THR 63 TYR 64 VAL 65 ILE 66 ASN 67 LYS 68 GLN 69 THR 70 PRO 71 ASN 72 LYS 73 GLN 74 ILE 75 TRP 76 LEU 77 SER 78 SER 79 PRO 80 SER 81 SER 82 GLY 83 PRO 84 LYS 85 ARG 86 TYR 87 ASP 88 TRP 89 THR 90 GLY 91 LYS 92 ASN 93 TRP 94 VAL 95 PHE 96 SER 97 HIS 98 ASP 99 GLY 100 VAL 101 SER 102 LEU 103 HIS 104 GLU 105 LEU 106 LEU 107 ALA 108 ALA 109 GLU 110 LEU 111 THR 112 LYS 113 ALA 114 LEU 115 LYS 116 THR 117 LYS 118 LEU 119 ASP 120 LEU 121 SER 122 TRP 123 LEU 124 ALA 125 TYR 126 SER 127 GLY 128 LYS 129 ASP 130 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Frataxin Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Frataxin 'recombinant technology' . Escherichia coli . pET-SUMO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Frataxin 0.3 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 7.6 . pH pressure 1 . atm temperature 298 . K stop_ save_ save_spectral_peak_list_1 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 1 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> 91N-H 122.848 8.025 62509344 >> 92N-H 120.134 7.009 64382048 >> 93N-H 115.138 8.181 54338440 >> 94N-H 121.300 8.300 63974356 >> 95N-H 120.506 8.324 67083628 >> 96N-H 118.788 8.232 69252448 >> 97N-H 118.369 7.168 61736824 >> 98N-H 119.383 7.985 52733700 >> 99N-H 124.918 9.143 69410968 >> 100N-H 118.770 8.043 66746856 >> 101N-H 118.533 8.348 73631304 >> 102N-H 116.671 8.202 61734132 >> 103N-H 123.572 8.450 55558144 >> 104N-H 121.115 8.905 76545464 >> 105N-H 112.905 7.200 64574928 >> 106N-H 119.794 7.509 68575824 >> 107N-H 123.122 8.854 71328760 >> 108N-H 118.155 7.692 82663864 >> 109N-H 121.597 7.576 75267120 >> 110N-H 117.493 8.729 62576424 >> 111N-H 125.453 9.191 48473204 >> 112N-H 120.816 7.698 81149584 >> 113N-H 116.430 7.173 67459120 >> 114N-H 121.186 7.188 73499488 >> 115N-H 114.476 7.505 62083872 >> 116N-H 119.165 6.959 55769252 >> 118N-H 110.534 5.834 20262932 >> 119N-H 113.087 6.816 50555132 >> 120N-H 124.667 8.929 39919380 >> 121N-H 121.165 9.240 51575788 >> 122N-H 114.598 9.151 63828080 >> 123N-H 123.140 7.282 73545336 >> 124N-H 129.423 8.751 58480908 >> 125N-H 125.025 8.176 65208552 >> 126N-H 122.338 8.823 59525944 >> 127N-H 127.319 8.979 36103000 >> 128N-H 115.812 8.086 69492224 >> 129N-H 120.191 7.904 75427680 >> 130N-H 106.968 8.680 40251396 >> 131N-H 119.517 7.634 67827864 >> 132N-H 133.737 9.554 44939628 >> 133N-H 125.060 9.185 57749784 >> 134N-H 128.567 9.113 55849832 >> 135N-H 130.918 8.852 49318720 >> 136N-H 124.177 8.451 47823448 >> 137N-H 103.544 7.511 54353368 >> 138N-H 107.929 9.105 61052684 >> 140N-H 120.770 8.308 55990576 >> 141N-H 105.878 7.988 62822116 >> 142N-H 115.100 7.903 52313376 >> 143N-H 125.776 9.276 47534304 >> 144N-H 119.685 7.864 52115312 >> 145N-H 131.627 9.654 43703456 >> 146N-H 122.249 9.553 55725456 >> 147N-H 121.809 8.395 52363976 >> 148N-H 130.102 7.723 45280320 >> 149N-H 123.923 8.550 40319360 >> 151N-H 111.286 6.968 36674808 >> 152N-H 118.114 7.845 58805752 >> 153N-H 112.238 7.048 41078076 >> 154N-H 124.148 8.517 45811040 >> 155N-H 131.548 9.449 40855108 >> 156N-H 123.632 8.651 43210180 >> 157N-H 121.583 9.203 50489460 >> 158N-H 121.340 7.531 50739852 >> 160N-H 113.379 7.783 52181616 >> 161N-H 114.752 8.178 37815692 >> 162N-H 113.444 7.882 53444328 >> 164N-H 122.436 9.032 52277144 >> 165N-H 120.044 6.293 29177198 >> 166N-H 122.166 9.540 52832912 >> 167N-H 122.019 8.812 38532704 >> 168N-H 122.873 9.275 49838528 >> 168NE-HE 128.660 10.118 64757444 >> 169N-H 117.486 8.299 52604100 >> 171N-H 115.531 6.670 20611934 >> 172N-H 116.740 6.547 42043356 >> 173N-H 120.008 8.891 39665652 >> 173NE-HE 130.316 9.931 52210480 >> 174N-H 122.612 9.495 54548936 >> 175N-H 131.736 7.885 45195968 >> 175NE-HE 127.505 10.405 53424372 >> 176N-H 127.566 9.389 58647360 >> 177N-H 117.229 5.874 17425152 >> 178N-H 113.424 6.686 45381844 >> 179N-H 110.472 8.611 53025532 >> 180N-H 125.341 8.670 63525312 >> 181N-H 128.365 9.200 60181652 >> 182N-H 124.247 8.238 52527384 >> 183N-H 115.775 7.550 63530268 >> 184N-H 123.331 8.215 62489512 >> 185N-H 124.765 8.449 78452040 >> 186N-H 117.898 8.090 68022808 >> 188N-H 122.368 7.905 67333104 >> 189N-H 117.599 8.862 64971920 >> 190N-H 120.913 9.219 53135312 >> 191N-H 118.338 7.869 43097332 >> 193N-H 120.718 8.211 78752176 >> 194N-H 112.885 8.629 63388300 >> 195N-H 116.166 7.410 68280128 >> 196N-H 114.321 7.314 85329776 >> 197N-H 124.373 7.901 74682528 >> 198N-H 131.218 8.049 50178984 >> 199N-H 119.868 8.258 56525516 >> 200N-H 129.447 8.044 26538134 >> 201N-H 115.101 8.285 76417128 >> 202N-H 116.553 8.234 21291200 >> 203N-H 122.496 6.957 57432436 >> 204N-H 122.720 7.921 110413064 >> 205N-H 114.034 8.384 57471596 >> 206N-H 111.545 7.442 67125184 >> 207N-H 112.662 8.875 41243988 >> 208N-H 123.370 7.920 10034786 >> 209N-H 123.524 8.521 60185244 >> 210N-H 129.924 7.687 127776912 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 1 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_2 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 2 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.817 8.029 >> 92N-H 120.124 7.013 >> 93N-H 115.183 8.191 >> 94N-H 121.340 8.312 >> 95N-H 120.670 8.319 >> 96N-H 118.801 8.243 >> 97N-H 118.316 7.176 >> 98N-H 119.329 8.010 >> 99N-H 124.939 9.166 >> 100N-H 118.656 8.047 >> 101N-H 118.615 8.369 >> 102N-H 116.577 8.226 >> 103N-H 123.494 8.445 >> 104N-H 121.065 8.880 >> 105N-H 112.760 7.230 >> 106N-H 119.733 7.510 >> 107N-H 123.104 8.859 >> 108N-H 118.157 7.736 >> 109N-H 121.382 7.568 >> 110N-H 117.564 8.748 >> 111N-H 125.405 9.232 >> 112N-H 120.949 7.748 >> 113N-H 116.781 7.211 >> 114N-H 121.171 7.197 >> 115N-H 114.374 7.465 >> 119N-H 112.814 6.814 >> 120N-H 124.591 8.932 >> 121N-H 120.986 9.230 >> 122N-H 114.537 9.163 >> 123N-H 123.159 7.287 >> 124N-H 129.455 8.775 >> 125N-H 124.808 8.157 >> 126N-H 122.417 8.840 >> 127N-H 127.124 8.964 >> 128N-H 115.889 8.097 >> 129N-H 120.195 7.910 >> 130N-H 106.981 8.689 >> 131N-H 119.472 7.645 >> 132N-H 133.755 9.549 >> 133N-H 124.939 9.188 >> 134N-H 128.481 9.110 >> 135N-H 130.906 8.842 >> 136N-H 124.151 8.460 >> 137N-H 103.559 7.526 >> 138N-H 107.926 9.100 >> 140N-H 120.670 8.319 >> 141N-H 105.886 7.997 >> 142N-H 115.106 7.911 >> 143N-H 125.727 9.277 >> 144N-H 119.707 7.869 >> 145N-H 131.590 9.664 >> 146N-H 122.324 9.571 >> 147N-H 121.786 8.397 >> 148N-H 130.026 7.733 >> 149N-H 124.036 8.540 >> 151N-H 111.317 6.990 >> 152N-H 118.235 7.866 >> 153N-H 112.251 7.065 >> 154N-H 124.036 8.540 >> 155N-H 131.592 9.460 >> 156N-H 123.684 8.675 >> 157N-H 121.567 9.211 >> 158N-H 121.358 7.539 >> 160N-H 113.383 7.790 >> 161N-H 114.660 8.183 >> 162N-H 113.421 7.891 >> 164N-H 122.427 9.031 >> 165N-H 120.032 6.324 >> 166N-H 122.324 9.571 >> 167N-H 122.106 8.820 >> 168N-H 122.838 9.291 >> 168NE-HE 128.678 10.127 >> 169N-H 117.463 8.301 >> 173N-H 119.962 8.906 >> 173NE-HE 130.283 9.933 >> 174N-H 122.620 9.504 >> 175N-H 131.744 7.891 >> 175NE-HE 127.538 10.405 >> 176N-H 127.550 9.390 >> 177N-H 117.235 5.877 >> 178N-H 113.461 6.698 >> 179N-H 110.476 8.619 >> 180N-H 125.355 8.680 >> 181N-H 128.370 9.207 >> 182N-H 124.251 8.242 >> 183N-H 115.733 7.554 >> 184N-H 123.324 8.226 >> 185N-H 124.801 8.453 >> 186N-H 117.871 8.087 >> 188N-H 122.440 7.911 >> 189N-H 117.589 8.856 >> 190N-H 120.986 9.230 >> 191N-H 118.235 7.866 >> 193N-H 120.728 8.215 >> 194N-H 112.904 8.637 >> 195N-H 116.187 7.413 >> 196N-H 114.317 7.319 >> 197N-H 124.386 7.909 >> 198N-H 131.169 8.056 >> 199N-H 119.855 8.259 >> 200N-H 129.435 8.034 >> 201N-H 115.142 8.292 >> 202N-H 116.577 8.226 >> 203N-H 122.515 6.964 >> 204N-H 122.661 7.947 >> 205N-H 114.057 8.392 >> 206N-H 111.582 7.459 >> 207N-H 112.701 8.872 >> 208N-H 123.360 7.939 >> 209N-H 123.417 8.541 >> 210N-H 129.924 7.687 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 2 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_3 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 3 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 204N-H 122.656 7.949 >> 209N-H 123.387 8.538 >> 210N-H 129.918 7.680 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 3 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_4 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 4 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.849 8.026 >> 92N-H 120.088 7.013 >> 93N-H 115.129 8.189 >> 94N-H 121.314 8.309 >> 95N-H 120.574 8.330 >> 96N-H 118.805 8.241 >> 97N-H 118.367 7.178 >> 98N-H 119.397 7.998 >> 99N-H 124.962 9.157 >> 100N-H 118.714 8.046 >> 101N-H 118.558 8.350 >> 102N-H 116.695 8.209 >> 103N-H 123.543 8.453 >> 104N-H 121.083 8.896 >> 105N-H 112.855 7.212 >> 106N-H 119.773 7.512 >> 107N-H 123.099 8.860 >> 108N-H 118.146 7.710 >> 109N-H 121.533 7.575 >> 110N-H 117.521 8.742 >> 111N-H 125.351 9.205 >> 112N-H 120.868 7.720 >> 113N-H 116.578 7.191 >> 114N-H 121.213 7.201 >> 115N-H 114.432 7.492 >> 116N-H 119.139 6.963 >> 118N-H 110.462 5.839 >> 119N-H 112.801 6.816 >> 120N-H 124.561 8.930 >> 122N-H 114.549 9.158 >> 123N-H 123.140 7.290 >> 124N-H 129.432 8.771 >> 125N-H 124.973 8.175 >> 126N-H 122.326 8.834 >> 128N-H 115.852 8.092 >> 129N-H 120.181 7.908 >> 130N-H 106.956 8.681 >> 131N-H 119.492 7.638 >> 132N-H 133.795 9.562 >> 133N-H 125.001 9.186 >> 134N-H 128.507 9.118 >> 135N-H 130.899 8.851 >> 136N-H 124.162 8.459 >> 137N-H 103.563 7.525 >> 138N-H 107.897 9.108 >> 140N-H 120.659 8.307 >> 141N-H 105.888 7.996 >> 142N-H 115.086 7.907 >> 143N-H 125.811 9.275 >> 144N-H 119.688 7.872 >> 160N-H 113.389 7.788 >> 161N-H 114.751 8.182 >> 162N-H 113.433 7.889 >> 166N-H 122.214 9.551 >> 167N-H 122.163 8.819 >> 168NE-HE 128.682 10.126 >> 169N-H 117.443 8.302 >> 171N-H 115.473 6.691 >> 172N-H 116.775 6.557 >> 173N-H 120.016 8.892 >> 173NE-HE 130.263 9.930 >> 174N-H 122.573 9.500 >> 175N-H 131.763 7.892 >> 175NE-HE 127.519 10.410 >> 176N-H 127.567 9.389 >> 177N-H 117.336 5.880 >> 178N-H 113.384 6.698 >> 179N-H 110.479 8.617 >> 180N-H 125.386 8.686 >> 181N-H 128.342 9.205 >> 182N-H 124.179 8.241 >> 183N-H 115.773 7.552 >> 184N-H 123.324 8.222 >> 185N-H 124.747 8.452 >> 186N-H 117.895 8.092 >> 188N-H 122.427 7.911 >> 189N-H 117.561 8.860 >> 190N-H 120.936 9.223 >> 191N-H 118.226 7.865 >> 193N-H 120.699 8.214 >> 194N-H 112.856 8.632 >> 195N-H 116.218 7.418 >> 196N-H 114.305 7.317 >> 197N-H 124.383 7.914 >> 198N-H 131.134 8.053 >> 199N-H 119.864 8.262 >> 200N-H 129.450 8.055 >> 201N-H 115.156 8.296 >> 202N-H 116.695 8.209 >> 203N-H 122.510 6.967 >> 204N-H 122.671 7.944 >> 205N-H 114.050 8.387 >> 206N-H 111.536 7.450 >> 207N-H 112.650 8.875 >> 208N-H 123.423 7.913 >> 209N-H 123.415 8.537 >> 210N-H 129.924 7.687 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 4 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_5 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 5 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.847 8.018 >> 92N-H 120.122 7.008 >> 93N-H 115.184 8.181 >> 94N-H 121.321 8.301 >> 95N-H 120.573 8.323 >> 96N-H 118.801 8.232 >> 97N-H 118.382 7.170 >> 98N-H 119.398 7.988 >> 99N-H 124.935 9.146 >> 100N-H 118.755 8.036 >> 101N-H 118.552 8.333 >> 103N-H 123.541 8.452 >> 104N-H 121.160 8.911 >> 105N-H 112.961 7.213 >> 106N-H 119.800 7.510 >> 107N-H 123.143 8.866 >> 108N-H 118.252 7.708 >> 109N-H 121.697 7.581 >> 110N-H 117.526 8.747 >> 111N-H 125.447 9.212 >> 114N-H 121.319 7.222 >> 116N-H 119.195 6.953 >> 119N-H 112.830 6.806 >> 120N-H 124.617 8.925 >> 122N-H 114.783 9.160 >> 123N-H 123.161 7.284 >> 124N-H 129.578 8.777 >> 128N-H 115.865 8.095 >> 129N-H 120.182 7.906 >> 130N-H 106.977 8.687 >> 131N-H 119.502 7.639 >> 132N-H 133.756 9.562 >> 133N-H 125.030 9.191 >> 134N-H 128.549 9.116 >> 135N-H 130.886 8.848 >> 136N-H 124.165 8.452 >> 137N-H 103.575 7.518 >> 138N-H 107.918 9.104 >> 140N-H 120.573 8.323 >> 141N-H 105.907 7.994 >> 142N-H 115.106 7.905 >> 143N-H 125.764 9.274 >> 144N-H 119.711 7.869 >> 145N-H 131.593 9.657 >> 146N-H 122.297 9.564 >> 147N-H 121.795 8.396 >> 148N-H 130.079 7.725 >> 149N-H 123.908 8.549 >> 151N-H 111.285 6.975 >> 152N-H 118.237 7.863 >> 153N-H 112.248 7.054 >> 154N-H 124.132 8.521 >> 155N-H 131.551 9.453 >> 156N-H 123.663 8.659 >> 157N-H 121.552 9.202 >> 158N-H 121.333 7.533 >> 160N-H 113.394 7.787 >> 161N-H 114.714 8.180 >> 162N-H 113.439 7.885 >> 164N-H 122.426 9.029 >> 165N-H 120.046 6.311 >> 166N-H 122.139 9.538 >> 167N-H 122.030 8.816 >> 168N-H 122.882 9.281 >> 168NE-HE 128.678 10.118 >> 169N-H 117.456 8.296 >> 171N-H 115.510 6.670 >> 172N-H 116.752 6.548 >> 173N-H 119.997 8.887 >> 173NE-HE 130.293 9.927 >> 174N-H 122.601 9.497 >> 175N-H 131.727 7.888 >> 175NE-HE 127.519 10.404 >> 176N-H 127.556 9.388 >> 177N-H 117.248 5.875 >> 178N-H 113.455 6.689 >> 179N-H 110.478 8.612 >> 180N-H 125.363 8.673 >> 181N-H 128.352 9.201 >> 182N-H 124.238 8.240 >> 183N-H 115.765 7.550 >> 184N-H 123.336 8.217 >> 185N-H 124.762 8.448 >> 186N-H 117.893 8.091 >> 188N-H 122.393 7.908 >> 189N-H 117.579 8.861 >> 190N-H 120.975 9.222 >> 191N-H 118.237 7.863 >> 193N-H 120.709 8.211 >> 194N-H 112.876 8.631 >> 195N-H 116.193 7.413 >> 196N-H 114.316 7.314 >> 197N-H 124.373 7.902 >> 198N-H 131.169 8.047 >> 199N-H 119.847 8.254 >> 200N-H 129.462 8.052 >> 201N-H 115.126 8.287 >> 202N-H 116.692 8.205 >> 203N-H 122.562 6.964 >> 204N-H 122.699 7.920 >> 205N-H 114.046 8.384 >> 206N-H 111.550 7.447 >> 207N-H 112.680 8.871 >> 208N-H 123.381 7.914 >> 209N-H 123.458 8.529 >> 210N-H 130.013 7.684 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 5 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_6 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 6 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.849 8.026 >> 92N-H 120.125 7.010 >> 93N-H 115.177 8.185 >> 94N-H 121.323 8.305 >> 95N-H 120.588 8.325 >> 96N-H 118.799 8.238 >> 97N-H 118.383 7.175 >> 98N-H 119.403 7.992 >> 99N-H 124.936 9.149 >> 100N-H 118.760 8.047 >> 101N-H 118.543 8.347 >> 102N-H 116.685 8.207 >> 103N-H 123.558 8.454 >> 104N-H 121.110 8.902 >> 105N-H 112.888 7.206 >> 106N-H 119.802 7.511 >> 107N-H 123.120 8.858 >> 108N-H 118.162 7.699 >> 109N-H 121.574 7.577 >> 110N-H 117.497 8.738 >> 111N-H 125.270 9.193 >> 112N-H 120.857 7.707 >> 113N-H 116.477 7.181 >> 114N-H 121.258 7.197 >> 115N-H 114.471 7.500 >> 116N-H 119.141 6.959 >> 118N-H 110.495 5.836 >> 119N-H 112.849 6.813 >> 120N-H 124.628 8.929 >> 121N-H 120.966 9.224 >> 122N-H 114.578 9.153 >> 123N-H 123.156 7.288 >> 124N-H 129.464 8.762 >> 125N-H 125.011 8.178 >> 126N-H 122.254 8.825 >> 127N-H 127.298 8.977 >> 128N-H 115.838 8.090 >> 129N-H 120.187 7.908 >> 130N-H 106.978 8.680 >> 131N-H 119.503 7.636 >> 132N-H 133.746 9.560 >> 133N-H 125.270 9.193 >> 134N-H 128.556 9.116 >> 135N-H 130.890 8.850 >> 136N-H 124.171 8.455 >> 137N-H 103.574 7.520 >> 138N-H 107.919 9.108 >> 140N-H 120.588 8.325 >> 141N-H 105.904 7.995 >> 142N-H 115.111 7.907 >> 143N-H 125.769 9.276 >> 144N-H 119.703 7.870 >> 145N-H 131.595 9.656 >> 146N-H 122.274 9.562 >> 147N-H 121.799 8.396 >> 148N-H 130.089 7.727 >> 149N-H 123.929 8.550 >> 151N-H 111.285 6.975 >> 152N-H 118.230 7.864 >> 153N-H 112.248 7.055 >> 154N-H 124.136 8.522 >> 155N-H 131.551 9.453 >> 156N-H 123.661 8.658 >> 157N-H 121.563 9.205 >> 158N-H 121.336 7.534 >> 160N-H 113.400 7.789 >> 161N-H 114.723 8.182 >> 162N-H 113.439 7.886 >> 164N-H 122.430 9.032 >> 165N-H 120.046 6.309 >> 166N-H 122.166 9.541 >> 167N-H 122.254 8.825 >> 168N-H 122.880 9.283 >> 168NE-HE 128.677 10.122 >> 169N-H 117.463 8.298 >> 171N-H 115.519 6.674 >> 172N-H 116.751 6.550 >> 173N-H 120.002 8.890 >> 173NE-HE 130.302 9.932 >> 174N-H 122.609 9.500 >> 175N-H 131.734 7.890 >> 175NE-HE 127.517 10.406 >> 176N-H 127.558 9.390 >> 177N-H 117.236 5.876 >> 178N-H 113.431 6.690 >> 179N-H 110.480 8.615 >> 180N-H 125.360 8.676 >> 181N-H 128.360 9.203 >> 182N-H 124.243 8.241 >> 183N-H 115.766 7.552 >> 184N-H 123.339 8.220 >> 185N-H 124.765 8.450 >> 186N-H 117.894 8.092 >> 188N-H 122.379 7.909 >> 189N-H 117.586 8.863 >> 190N-H 120.966 9.224 >> 191N-H 118.230 7.864 >> 193N-H 120.712 8.214 >> 194N-H 112.877 8.632 >> 195N-H 116.197 7.415 >> 196N-H 114.321 7.316 >> 197N-H 124.375 7.904 >> 198N-H 131.178 8.050 >> 199N-H 119.851 8.257 >> 200N-H 129.466 8.052 >> 201N-H 115.121 8.289 >> 202N-H 116.685 8.207 >> 203N-H 122.518 6.962 >> 204N-H 122.672 7.937 >> 205N-H 114.043 8.386 >> 206N-H 111.548 7.448 >> 207N-H 112.677 8.874 >> 208N-H 123.388 7.919 >> 209N-H 123.465 8.530 >> 210N-H 129.930 7.685 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 6 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_7 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 7 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.849 8.026 >> 92N-H 120.136 7.009 >> 93N-H 115.138 8.181 >> 94N-H 121.291 8.299 >> 95N-H 120.519 8.319 >> 96N-H 118.785 8.231 >> 97N-H 118.369 7.167 >> 98N-H 119.378 7.984 >> 99N-H 124.907 9.142 >> 100N-H 118.770 8.042 >> 101N-H 118.529 8.349 >> 102N-H 116.669 8.201 >> 103N-H 123.576 8.450 >> 104N-H 121.108 8.909 >> 105N-H 112.910 7.199 >> 106N-H 119.797 7.509 >> 107N-H 123.121 8.854 >> 108N-H 118.151 7.691 >> 109N-H 121.600 7.576 >> 110N-H 117.491 8.728 >> 111N-H 125.248 9.188 >> 112N-H 120.811 7.696 >> 113N-H 116.418 7.172 >> 114N-H 121.173 7.187 >> 115N-H 114.478 7.507 >> 116N-H 119.171 6.959 >> 118N-H 110.542 5.835 >> 119N-H 113.134 6.817 >> 120N-H 124.676 8.929 >> 121N-H 121.204 9.246 >> 122N-H 114.604 9.152 >> 123N-H 123.137 7.281 >> 124N-H 129.414 8.749 >> 125N-H 125.025 8.176 >> 126N-H 122.397 8.825 >> 127N-H 127.324 8.980 >> 128N-H 115.808 8.085 >> 129N-H 120.196 7.904 >> 130N-H 106.959 8.679 >> 131N-H 119.519 7.634 >> 132N-H 133.739 9.555 >> 133N-H 124.993 9.189 >> 134N-H 128.574 9.113 >> 135N-H 130.925 8.853 >> 136N-H 124.186 8.452 >> 137N-H 103.537 7.510 >> 138N-H 107.927 9.105 >> 140N-H 120.738 8.310 >> 141N-H 105.875 7.987 >> 142N-H 115.094 7.903 >> 143N-H 125.782 9.277 >> 144N-H 119.689 7.864 >> 145N-H 131.633 9.656 >> 146N-H 122.311 9.564 >> 147N-H 121.808 8.394 >> 148N-H 130.091 7.723 >> 149N-H 123.936 8.551 >> 151N-H 111.278 6.969 >> 152N-H 118.218 7.860 >> 153N-H 112.241 7.048 >> 154N-H 124.157 8.517 >> 155N-H 131.548 9.448 >> 156N-H 123.622 8.650 >> 157N-H 121.588 9.204 >> 158N-H 121.332 7.530 >> 160N-H 113.379 7.783 >> 161N-H 114.763 8.183 >> 162N-H 113.448 7.882 >> 164N-H 122.438 9.033 >> 165N-H 120.047 6.290 >> 166N-H 122.194 9.533 >> 167N-H 122.116 8.815 >> 168N-H 122.866 9.272 >> 168NE-HE 128.658 10.117 >> 169N-H 117.500 8.301 >> 171N-H 115.539 6.672 >> 172N-H 116.737 6.546 >> 173N-H 120.015 8.891 >> 173NE-HE 130.324 9.931 >> 174N-H 122.612 9.495 >> 175N-H 131.734 7.885 >> 175NE-HE 127.500 10.404 >> 176N-H 127.565 9.389 >> 177N-H 117.217 5.875 >> 178N-H 113.426 6.687 >> 179N-H 110.471 8.610 >> 180N-H 125.336 8.669 >> 181N-H 128.368 9.201 >> 182N-H 124.256 8.237 >> 183N-H 115.772 7.550 >> 184N-H 123.333 8.215 >> 185N-H 124.767 8.448 >> 186N-H 117.904 8.089 >> 188N-H 122.363 7.904 >> 189N-H 117.605 8.862 >> 190N-H 120.986 9.226 >> 191N-H 118.218 7.860 >> 193N-H 120.723 8.211 >> 194N-H 112.889 8.629 >> 195N-H 116.160 7.410 >> 196N-H 114.326 7.314 >> 197N-H 124.372 7.900 >> 198N-H 131.225 8.049 >> 199N-H 119.872 8.259 >> 200N-H 129.435 8.043 >> 201N-H 115.098 8.285 >> 202N-H 116.534 8.235 >> 203N-H 122.493 6.957 >> 204N-H 122.718 7.920 >> 205N-H 114.035 8.384 >> 206N-H 111.545 7.441 >> 207N-H 112.662 8.876 >> 208N-H 123.368 7.920 >> 209N-H 123.532 8.520 >> 210N-H 129.924 7.687 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 7 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_8 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 8 >> _Spectral_peak_list.Sample_ID 1 >> _Spectral_peak_list.Sample_label $sample_1 >> _Spectral_peak_list.Sample_condition_list_ID 1 >> _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 >> _Spectral_peak_list.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.827 8.024 >> 92N-H 120.094 7.012 >> 93N-H 115.164 8.187 >> 94N-H 121.303 8.308 >> 95N-H 120.531 8.332 >> 96N-H 118.775 8.240 >> 97N-H 118.357 7.178 >> 98N-H 119.388 7.996 >> 99N-H 124.917 9.153 >> 100N-H 118.729 8.048 >> 101N-H 118.528 8.346 >> 102N-H 116.665 8.211 >> 103N-H 123.523 8.456 >> 104N-H 121.167 8.904 >> 105N-H 112.865 7.213 >> 106N-H 119.776 7.514 >> 107N-H 123.088 8.864 >> 108N-H 118.153 7.706 >> 109N-H 121.574 7.580 >> 110N-H 117.477 8.745 >> 111N-H 125.311 9.201 >> 112N-H 120.868 7.723 >> 113N-H 116.606 7.197 >> 114N-H 121.266 7.207 >> 115N-H 114.582 7.511 >> 116N-H 119.126 6.960 >> 119N-H 112.749 6.813 >> 120N-H 124.587 8.930 >> 122N-H 114.591 9.158 >> 123N-H 123.132 7.291 >> 124N-H 129.470 8.771 >> 128N-H 115.825 8.095 >> 129N-H 120.154 7.910 >> 130N-H 106.955 8.685 >> 131N-H 119.472 7.639 >> 132N-H 133.725 9.563 >> 133N-H 125.063 9.192 >> 134N-H 128.527 9.119 >> 135N-H 130.854 8.851 >> 136N-H 124.141 8.457 >> 137N-H 103.558 7.524 >> 138N-H 107.889 9.110 >> 140N-H 120.675 8.318 >> 141N-H 105.889 7.998 >> 142N-H 115.083 7.909 >> 143N-H 125.741 9.277 >> 144N-H 119.684 7.873 >> 145N-H 131.560 9.659 >> 146N-H 122.267 9.567 >> 147N-H 121.772 8.398 >> 148N-H 130.057 7.729 >> 149N-H 123.904 8.552 >> 151N-H 111.262 6.977 >> 152N-H 118.070 7.856 >> 153N-H 112.218 7.057 >> 154N-H 124.103 8.525 >> 155N-H 131.524 9.456 >> 156N-H 123.640 8.662 >> 157N-H 121.530 9.207 >> 158N-H 121.310 7.538 >> 160N-H 113.372 7.791 >> 161N-H 114.695 8.184 >> 162N-H 113.414 7.888 >> 164N-H 122.401 9.033 >> 165N-H 120.020 6.315 >> 166N-H 122.122 9.542 >> 167N-H 122.010 8.820 >> 168N-H 122.861 9.289 >> 168NE-HE 128.658 10.125 >> 169N-H 117.419 8.299 >> 171N-H 115.489 6.677 >> 172N-H 116.729 6.553 >> 173N-H 119.984 8.890 >> 173NE-HE 130.268 9.933 >> 174N-H 122.583 9.503 >> 175N-H 131.706 7.893 >> 175NE-HE 127.498 10.408 >> 176N-H 127.524 9.392 >> 177N-H 117.227 5.876 >> 178N-H 113.409 6.692 >> 179N-H 110.461 8.618 >> 180N-H 125.340 8.680 >> 181N-H 128.330 9.205 >> 182N-H 124.213 8.244 >> 183N-H 115.737 7.555 >> 184N-H 123.314 8.222 >> 185N-H 124.736 8.453 >> 186N-H 117.863 8.095 >> 188N-H 122.356 7.912 >> 189N-H 117.548 8.865 >> 190N-H 120.931 9.225 >> 191N-H 118.228 7.868 >> 193N-H 120.681 8.216 >> 194N-H 112.851 8.635 >> 195N-H 116.178 7.418 >> 196N-H 114.293 7.318 >> 197N-H 124.351 7.908 >> 198N-H 131.140 8.051 >> 199N-H 119.822 8.258 >> 200N-H 129.441 8.057 >> 201N-H 115.102 8.293 >> 202N-H 116.665 8.211 >> 203N-H 122.509 6.966 >> 204N-H 122.661 7.921 >> 205N-H 114.021 8.388 >> 206N-H 111.521 7.451 >> 207N-H 112.653 8.875 >> 208N-H 123.342 7.925 >> 209N-H 123.423 8.535 >> 210N-H 129.924 7.687 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 8 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_9 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 9 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 lw1 (hz) lw2 (hz) >> >> 91N-H 122.816 8.024 >> 92N-H 120.093 7.012 >> 93N-H 115.173 8.190 >> 94N-H 121.320 8.310 >> 95N-H 120.668 8.318 >> 96N-H 118.769 8.241 >> 97N-H 118.350 7.179 >> 98N-H 119.379 7.997 >> 99N-H 124.933 9.157 >> 100N-H 118.708 8.047 >> 101N-H 118.544 8.351 >> 102N-H 116.665 8.211 >> 103N-H 123.499 8.454 >> 104N-H 121.151 8.898 >> 105N-H 112.835 7.216 >> 106N-H 119.763 7.513 >> 107N-H 123.072 8.863 >> 108N-H 118.148 7.714 >> 109N-H 121.517 7.577 >> 110N-H 117.501 8.746 >> 111N-H 125.357 9.210 >> 112N-H 120.888 7.735 >> 113N-H 116.688 7.201 >> 114N-H 121.246 7.207 >> 115N-H 114.535 7.503 >> 116N-H 119.131 6.965 >> 119N-H 112.734 6.814 >> 120N-H 124.579 8.931 >> 122N-H 114.575 9.159 >> 123N-H 123.134 7.292 >> 124N-H 129.476 8.774 >> 128N-H 115.831 8.096 >> 129N-H 120.159 7.910 >> 130N-H 106.963 8.687 >> 131N-H 119.462 7.641 >> 132N-H 133.727 9.565 >> 133N-H 125.001 9.190 >> 134N-H 128.514 9.118 >> 135N-H 130.858 8.850 >> 136N-H 124.144 8.458 >> 137N-H 103.556 7.524 >> 138N-H 107.882 9.109 >> 140N-H 120.668 8.318 >> 141N-H 105.897 7.999 >> 142N-H 115.090 7.909 >> 143N-H 125.709 9.275 >> 144N-H 119.672 7.872 >> 149N-H 124.083 8.529 >> 155N-H 131.525 9.456 >> 157N-H 121.526 9.206 >> 158N-H 121.332 7.540 >> 160N-H 113.375 7.793 >> 161N-H 114.682 8.184 >> 162N-H 113.416 7.890 >> 164N-H 122.406 9.032 >> 165N-H 120.003 6.317 >> 166N-H 122.137 9.549 >> 167N-H 122.010 8.821 >> 168N-H 122.854 9.289 >> 168NE-HE 128.658 10.125 >> 169N-H 117.421 8.299 >> 171N-H 115.498 6.667 >> 172N-H 116.753 6.556 >> 173N-H 119.983 8.890 >> 173NE-HE 130.270 9.934 >> 174N-H 122.565 9.502 >> 175N-H 131.693 7.891 >> 175NE-HE 127.502 10.407 >> 176N-H 127.533 9.393 >> 177N-H 117.208 5.875 >> 178N-H 113.400 6.692 >> 179N-H 110.453 8.618 >> 180N-H 125.348 8.682 >> 181N-H 128.317 9.206 >> 182N-H 124.205 8.245 >> 183N-H 115.729 7.557 >> 184N-H 123.303 8.221 >> 185N-H 124.746 8.452 >> 186N-H 117.854 8.097 >> 188N-H 122.374 7.912 >> 189N-H 117.556 8.865 >> 190N-H 120.933 9.225 >> 191N-H 118.204 7.863 >> 193N-H 120.680 8.215 >> 194N-H 112.843 8.636 >> 195N-H 116.178 7.418 >> 196N-H 114.294 7.319 >> 197N-H 124.356 7.909 >> 198N-H 131.138 8.052 >> 199N-H 119.829 8.259 >> 200N-H 129.423 8.054 >> 201N-H 115.112 8.292 >> 202N-H 116.665 8.211 >> 203N-H 122.513 6.966 >> 204N-H 122.626 7.948 >> 205N-H 114.017 8.389 >> 206N-H 111.512 7.453 >> 207N-H 112.662 8.874 >> 208N-H 123.292 7.933 >> 209N-H 123.419 8.536 >> 210N-H 129.924 7.687 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 9 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_10 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 10 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.842 8.024 >> 92N-H 120.125 7.011 >> 93N-H 115.191 8.189 >> 94N-H 121.344 8.307 >> 95N-H 120.577 8.331 >> 96N-H 118.807 8.241 >> 97N-H 118.375 7.180 >> 98N-H 119.417 7.997 >> 99N-H 124.965 9.155 >> 100N-H 118.749 8.050 >> 101N-H 118.572 8.349 >> 102N-H 116.702 8.212 >> 103N-H 123.536 8.453 >> 104N-H 121.116 8.896 >> 105N-H 112.855 7.213 >> 106N-H 119.787 7.511 >> 107N-H 123.120 8.862 >> 108N-H 118.157 7.710 >> 109N-H 121.543 7.576 >> 110N-H 117.521 8.744 >> 111N-H 125.315 9.202 >> 112N-H 120.902 7.721 >> 113N-H 116.587 7.190 >> 114N-H 121.269 7.201 >> 115N-H 114.472 7.493 >> 116N-H 119.164 6.963 >> 119N-H 112.755 6.813 >> 120N-H 124.612 8.933 >> 121N-H 120.973 9.225 >> 122N-H 114.564 9.155 >> 123N-H 123.169 7.291 >> 124N-H 129.467 8.771 >> 125N-H 124.970 8.175 >> 126N-H 122.338 8.835 >> 127N-H 127.225 8.980 >> 128N-H 115.862 8.095 >> 129N-H 120.181 7.910 >> 130N-H 106.987 8.681 >> 131N-H 119.487 7.637 >> 132N-H 133.751 9.560 >> 133N-H 125.315 9.202 >> 134N-H 128.541 9.117 >> 135N-H 130.874 8.850 >> 136N-H 124.183 8.456 >> 137N-H 103.610 7.524 >> 138N-H 107.917 9.108 >> 140N-H 120.699 8.317 >> 141N-H 105.941 7.999 >> 142N-H 115.104 7.910 >> 143N-H 125.736 9.273 >> 144N-H 119.708 7.873 >> 145N-H 131.576 9.657 >> 151N-H 111.310 6.979 >> 153N-H 112.260 7.057 >> 157N-H 121.566 9.206 >> 160N-H 113.402 7.790 >> 161N-H 114.719 8.182 >> 162N-H 113.441 7.889 >> 164N-H 122.431 9.032 >> 165N-H 120.035 6.319 >> 166N-H 122.298 9.566 >> 167N-H 122.338 8.835 >> 168N-H 122.903 9.288 >> 168NE-HE 128.689 10.125 >> 169N-H 117.442 8.299 >> 171N-H 115.541 6.668 >> 172N-H 116.747 6.554 >> 173N-H 120.007 8.888 >> 173NE-HE 130.296 9.932 >> 174N-H 122.617 9.503 >> 175N-H 131.732 7.892 >> 175NE-HE 127.528 10.406 >> 176N-H 127.577 9.390 >> 177N-H 117.232 5.876 >> 178N-H 113.443 6.691 >> 179N-H 110.482 8.617 >> 180N-H 125.377 8.682 >> 181N-H 128.357 9.205 >> 182N-H 124.222 8.244 >> 183N-H 115.767 7.553 >> 184N-H 123.339 8.222 >> 185N-H 124.772 8.452 >> 186N-H 117.896 8.095 >> 188N-H 122.402 7.912 >> 189N-H 117.589 8.864 >> 190N-H 120.973 9.225 >> 191N-H 118.237 7.864 >> 193N-H 120.721 8.215 >> 194N-H 112.882 8.635 >> 195N-H 116.215 7.416 >> 196N-H 114.322 7.318 >> 197N-H 124.381 7.908 >> 198N-H 131.167 8.050 >> 199N-H 119.849 8.259 >> 200N-H 129.460 8.046 >> 201N-H 115.137 8.291 >> 202N-H 116.702 8.212 >> 203N-H 122.532 6.965 >> 204N-H 122.659 7.947 >> 205N-H 114.068 8.387 >> 206N-H 111.561 7.452 >> 207N-H 112.685 8.873 >> 208N-H 123.323 7.933 >> 209N-H 123.435 8.536 >> 210N-H 129.940 7.686 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 10 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_11 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>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 27171 >> _Spectral_peak_list.ID 11 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 Data Height >> >> 91N-H 122.822 8.020 1802710 >> 92N-H 120.098 7.004 2130415 >> 94N-H 121.340 8.300 1930745 >> 95N-H 120.651 8.309 1877001 >> 97N-H 118.392 7.174 1938097 >> 99N-H 124.938 9.149 1865299 >> 100N-H 118.741 8.043 1552255 >> 101N-H 118.588 8.342 1668491 >> 103N-H 123.539 8.446 1487391 >> 104N-H 121.117 8.897 1728521 >> 105N-H 112.889 7.204 1855474 >> 107N-H 123.103 8.856 1787116 >> 109N-H 121.546 7.573 2086484 >> 112N-H 120.874 7.707 2246146 >> 113N-H 116.502 7.181 1687129 >> 122N-H 114.566 9.150 1802174 >> 123N-H 123.168 7.284 2032584 >> 125N-H 124.984 8.173 1856778 >> 128N-H 115.859 8.087 1570370 >> 131N-H 119.513 7.632 1934375 >> 132N-H 133.736 9.556 1290787 >> 133N-H 125.293 9.190 1862501 >> 137N-H 103.601 7.518 1522917 >> 140N-H 120.651 8.309 1877001 >> 141N-H 105.890 7.992 1557854 >> 160N-H 113.422 7.790 1661447 >> 162N-H 113.463 7.882 1649336 >> 164N-H 122.440 9.028 1701516 >> 166N-H 122.284 9.559 1597416 >> 167N-H 122.193 8.818 2009586 >> 168NE-HE 128.667 10.120 1649230 >> 173NE-HE 130.309 9.927 1277225 >> 174N-H 122.614 9.496 1370356 >> 175N-H 131.754 7.888 1385495 >> 175NE-HE 127.530 10.399 1371238 >> 180N-H 125.353 8.675 1823056 >> 183N-H 115.787 7.547 1592153 >> 185N-H 124.762 8.448 1461757 >> 186N-H 117.874 8.090 1802395 >> 188N-H 122.523 7.909 2268512 >> 189N-H 117.610 8.858 1718695 >> 190N-H 120.980 9.221 1640586 >> 191N-H 118.190 7.855 1601063 >> 193N-H 120.717 8.208 2029073 >> 194N-H 112.840 8.629 1728357 >> 195N-H 116.196 7.412 1564469 >> 196N-H 114.313 7.313 1918220 >> 197N-H 124.386 7.903 2348979 >> 199N-H 119.870 8.245 1475638 >> 201N-H 115.086 8.286 1775959 >> 203N-H 122.527 6.956 1736424 >> 204N-H 122.523 7.909 2268512 >> 206N-H 111.547 7.445 1926938 >> 209N-H 123.414 8.528 1812207 >> 210N-H 129.928 7.681 4285762 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 11 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_12 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_12 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_12 >> _Spectral_peak_list.Entry_ID 27171 >> _Spectral_peak_list.ID 12 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.778 8.019 >> 92N-H 120.121 7.021 >> 93N-H 115.162 8.191 >> 94N-H 121.271 8.309 >> 95N-H 120.643 8.315 >> 96N-H 118.890 8.246 >> 97N-H 118.388 7.179 >> 98N-H 119.388 8.017 >> 99N-H 124.974 9.180 >> 100N-H 118.736 8.040 >> 101N-H 118.565 8.351 >> 102N-H 116.665 8.221 >> 103N-H 123.523 8.455 >> 104N-H 121.044 8.890 >> 105N-H 112.822 7.219 >> 106N-H 119.791 7.515 >> 107N-H 123.076 8.863 >> 108N-H 118.072 7.706 >> 109N-H 121.526 7.573 >> 110N-H 117.549 8.741 >> 111N-H 125.152 9.213 >> 112N-H 120.808 7.725 >> 113N-H 116.627 7.184 >> 115N-H 114.371 7.480 >> 119N-H 112.976 6.824 >> 120N-H 124.632 8.938 >> 122N-H 114.502 9.146 >> 123N-H 123.207 7.292 >> 124N-H 129.417 8.777 >> 125N-H 124.936 8.169 >> 126N-H 122.278 8.830 >> 128N-H 115.857 8.086 >> 129N-H 120.207 7.910 >> 130N-H 107.038 8.682 >> 131N-H 119.462 7.637 >> 132N-H 133.749 9.561 >> 133N-H 125.152 9.213 >> 134N-H 128.414 9.107 >> 135N-H 130.878 8.846 >> 136N-H 124.177 8.472 >> 137N-H 103.534 7.511 >> 138N-H 107.900 9.101 >> 140N-H 120.643 8.315 >> 141N-H 105.899 7.993 >> 142N-H 115.153 7.930 >> 143N-H 125.609 9.286 >> 154N-H 124.109 8.531 >> 161N-H 115.162 8.191 >> 162N-H 113.337 7.891 >> 166N-H 122.298 9.557 >> 167N-H 122.278 8.830 >> 168N-H 122.886 9.298 >> 168NE-HE 128.668 10.122 >> 169N-H 117.494 8.300 >> 171N-H 115.568 6.679 >> 172N-H 116.790 6.551 >> 173N-H 120.018 8.894 >> 173NE-HE 130.260 9.927 >> 174N-H 122.654 9.506 >> 175N-H 131.733 7.882 >> 175NE-HE 127.505 10.389 >> 176N-H 127.498 9.385 >> 177N-H 117.116 5.883 >> 178N-H 113.404 6.683 >> 179N-H 110.461 8.618 >> 180N-H 125.438 8.674 >> 181N-H 128.303 9.199 >> 182N-H 124.292 8.251 >> 183N-H 115.745 7.554 >> 184N-H 123.336 8.221 >> 185N-H 124.797 8.454 >> 186N-H 117.858 8.099 >> 188N-H 122.433 7.910 >> 189N-H 117.608 8.864 >> 190N-H 121.062 9.234 >> 191N-H 118.226 7.871 >> 193N-H 120.702 8.216 >> 194N-H 112.875 8.632 >> 195N-H 116.204 7.418 >> 196N-H 114.329 7.316 >> 197N-H 124.382 7.909 >> 198N-H 131.221 8.052 >> 199N-H 119.843 8.262 >> 200N-H 129.364 8.057 >> 201N-H 115.134 8.292 >> 202N-H 116.665 8.221 >> 203N-H 122.513 6.970 >> 204N-H 122.670 7.941 >> 205N-H 114.030 8.388 >> 206N-H 111.529 7.449 >> 207N-H 112.667 8.872 >> 208N-H 123.371 7.909 >> 209N-H 123.440 8.534 >> 210N-H 129.926 7.686 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 12 >> >> stop_ >> >>save_ >> ; save_ save_spectral_peak_list_13 _Saveframe_category spectral_peak_list _Details . _Experiment_label '2D 1H-15N HSQC' _Number_of_spectral_dimensions 2 loop_ _Expt_dimension_ID _Atom_type _Spectral_region 2 H,N HN stop_ _Sample_label $sample_1 _Sample_conditions_label $sample_conditions_1 _Text_data_format "NMR-STAR v3" _Text_data ; >>save_spectral_peak_list_13 >> _Spectral_peak_list.Sf_category spectral_peak_list >> _Spectral_peak_list.Sf_framecode spectral_peak_list_13 >> _Spectral_peak_list.Entry_ID 27171 >> _Spectral_peak_list.ID 13 >> _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.Experiment_ID 1 >> _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' >> _Spectral_peak_list.Experiment_class . >> _Spectral_peak_list.Experiment_type . >> _Spectral_peak_list.Number_of_spectral_dimensions 2 >> _Spectral_peak_list.Chemical_shift_list . >> _Spectral_peak_list.Assigned_chem_shift_list_ID . >> _Spectral_peak_list.Assigned_chem_shift_list_label . >> _Spectral_peak_list.Details . >> _Spectral_peak_list.Text_data_format text >> _Spectral_peak_list.Text_data >>; >>Assignment w1 w2 >> >> 91N-H 122.842 8.024 >> 92N-H 120.125 7.009 >> 93N-H 115.193 8.184 >> 94N-H 121.313 8.303 >> 95N-H 120.583 8.324 >> 96N-H 118.811 8.237 >> 97N-H 118.387 7.174 >> 98N-H 119.414 7.990 >> 99N-H 124.943 9.150 >> 100N-H 118.753 8.044 >> 101N-H 118.538 8.343 >> 102N-H 116.679 8.206 >> 103N-H 123.552 8.453 >> 104N-H 121.102 8.899 >> 105N-H 112.883 7.206 >> 106N-H 119.804 7.509 >> 107N-H 123.112 8.857 >> 108N-H 118.152 7.699 >> 109N-H 121.567 7.574 >> 110N-H 117.509 8.737 >> 111N-H 125.257 9.192 >> 112N-H 120.855 7.708 >> 113N-H 116.508 7.181 >> 114N-H 121.248 7.195 >> 115N-H 114.463 7.495 >> 116N-H 119.156 6.957 >> 118N-H 110.495 5.834 >> 119N-H 112.832 6.812 >> 120N-H 124.626 8.928 >> 121N-H 120.978 9.223 >> 122N-H 114.560 9.151 >> 123N-H 123.165 7.286 >> 124N-H 129.461 8.763 >> 125N-H 124.998 8.175 >> 126N-H 122.260 8.824 >> 127N-H 127.282 8.974 >> 128N-H 115.842 8.088 >> 129N-H 120.192 7.905 >> 130N-H 106.974 8.678 >> 131N-H 119.490 7.633 >> 132N-H 133.747 9.557 >> 133N-H 125.257 9.192 >> 134N-H 128.540 9.113 >> 135N-H 130.897 8.848 >> 136N-H 124.173 8.454 >> 137N-H 103.578 7.518 >> 138N-H 107.918 9.106 >> 140N-H 120.583 8.324 >> 141N-H 105.906 7.994 >> 142N-H 115.117 7.905 >> 143N-H 125.764 9.274 >> 144N-H 119.697 7.869 >> 145N-H 131.595 9.654 >> 146N-H 122.289 9.559 >> 147N-H 121.791 8.394 >> 148N-H 130.065 7.724 >> 149N-H 123.980 8.548 >> 151N-H 111.294 6.973 >> 152N-H 118.232 7.862 >> 153N-H 112.247 7.055 >> 154N-H 124.130 8.521 >> 155N-H 131.557 9.451 >> 156N-H 123.653 8.657 >> 157N-H 121.551 9.204 >> 158N-H 121.352 7.532 >> 160N-H 113.408 7.788 >> 161N-H 114.709 8.180 >> 162N-H 113.435 7.884 >> 164N-H 122.436 9.029 >> 165N-H 120.015 6.310 >> 166N-H 122.171 9.542 >> 167N-H 122.260 8.824 >> 168N-H 122.891 9.282 >> 168NE-HE 128.684 10.120 >> 169N-H 117.472 8.298 >> 171N-H 115.515 6.669 >> 172N-H 116.731 6.549 >> 173N-H 119.998 8.888 >> 173NE-HE 130.296 9.929 >> 174N-H 122.611 9.498 >> 175N-H 131.742 7.887 >> 175NE-HE 127.527 10.405 >> 176N-H 127.572 9.389 >> 177N-H 117.206 5.873 >> 178N-H 113.429 6.689 >> 179N-H 110.478 8.613 >> 180N-H 125.365 8.676 >> 181N-H 128.346 9.201 >> 182N-H 124.245 8.240 >> 183N-H 115.759 7.550 >> 184N-H 123.333 8.218 >> 185N-H 124.759 8.449 >> 186N-H 117.891 8.090 >> 188N-H 122.388 7.907 >> 189N-H 117.587 8.861 >> 190N-H 120.978 9.223 >> 191N-H 118.232 7.862 >> 193N-H 120.709 8.212 >> 194N-H 112.873 8.631 >> 195N-H 116.206 7.414 >> 196N-H 114.313 7.314 >> 197N-H 124.374 7.903 >> 198N-H 131.171 8.049 >> 199N-H 119.849 8.255 >> 200N-H 129.467 8.053 >> 201N-H 115.122 8.288 >> 202N-H 116.679 8.206 >> 203N-H 122.526 6.961 >> 204N-H 122.663 7.937 >> 205N-H 114.041 8.385 >> 206N-H 111.543 7.447 >> 207N-H 112.674 8.872 >> 208N-H 123.318 7.939 >> 209N-H 123.441 8.530 >> 210N-H 129.929 7.683 >>; >> >> 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 >> >> 2 . . H,N 15 HN . . 6 ppm . . . . . . 27171 13 >> >> stop_ >> >>save_ >> ; save_