data_27171 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27171 _Entry.Title ; FXN_AIN_ISCU ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-07-10 _Entry.Accession_date 2017-07-10 _Entry.Last_release_date 2017-07-11 _Entry.Original_release_date 2017-07-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Peak lists from 15N-HSQC spectra of FXN interacting with AIN or AINU' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Kai Cai . . . . 27171 2 John Markley . . . . 27171 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID spectral_peak_list 13 27171 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID . . 27171 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-17 2017-07-10 update BMRB 'update entry citation' 27171 1 . . 2017-07-12 2017-07-10 original author 'original release' 27171 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4342 'Assignment of the 1H, 15N, and 13C Resonances of the C-terminal Domain of Frataxin, the Protein Involved in Friedreich Ataxia.' 27171 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27171 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.jinorgbio.2018.03.007 _Citation.PubMed_ID 29576242 _Citation.Full_citation . _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 _Citation.Journal_abbrev 'J. Inorg. Biochem.' _Citation.Journal_name_full 'Journal of inorganic biochemistry' _Citation.Journal_volume 183 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1873-3344 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 107 _Citation.Page_last 116 _Citation.Year 2018 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kai Cai K. . . . 27171 1 2 Ronnie Frederick R. O. . . 27171 1 3 Marco Tonelli M. . . . 27171 1 4 John Markley J. L. . . 27171 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27171 _Assembly.ID 1 _Assembly.Name Frataxin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Frataxin Mature Version' 1 $Frataxin A . yes native no no . . . 27171 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Frataxin _Entity.Sf_category entity _Entity.Sf_framecode Frataxin _Entity.Entry_ID 27171 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Frataxin _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SGTLGHPGSLDETTYERLAE ETLDSLAEFFEDLADKPYTF EDYDVSFGSGVLTVKLGGDL GTYVINKQTPNKQIWLSSPS SGPKRYDWTGKNWVFSHDGV SLHELLAAELTKALKTKLDL SWLAYSGKDA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 130 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 27171 1 2 . GLY . 27171 1 3 . THR . 27171 1 4 . LEU . 27171 1 5 . GLY . 27171 1 6 . HIS . 27171 1 7 . PRO . 27171 1 8 . GLY . 27171 1 9 . SER . 27171 1 10 . LEU . 27171 1 11 . ASP . 27171 1 12 . GLU . 27171 1 13 . THR . 27171 1 14 . THR . 27171 1 15 . TYR . 27171 1 16 . GLU . 27171 1 17 . ARG . 27171 1 18 . LEU . 27171 1 19 . ALA . 27171 1 20 . GLU . 27171 1 21 . GLU . 27171 1 22 . THR . 27171 1 23 . LEU . 27171 1 24 . ASP . 27171 1 25 . SER . 27171 1 26 . LEU . 27171 1 27 . ALA . 27171 1 28 . GLU . 27171 1 29 . PHE . 27171 1 30 . PHE . 27171 1 31 . GLU . 27171 1 32 . ASP . 27171 1 33 . LEU . 27171 1 34 . ALA . 27171 1 35 . ASP . 27171 1 36 . LYS . 27171 1 37 . PRO . 27171 1 38 . TYR . 27171 1 39 . THR . 27171 1 40 . PHE . 27171 1 41 . GLU . 27171 1 42 . ASP . 27171 1 43 . TYR . 27171 1 44 . ASP . 27171 1 45 . VAL . 27171 1 46 . SER . 27171 1 47 . PHE . 27171 1 48 . GLY . 27171 1 49 . SER . 27171 1 50 . GLY . 27171 1 51 . VAL . 27171 1 52 . LEU . 27171 1 53 . THR . 27171 1 54 . VAL . 27171 1 55 . LYS . 27171 1 56 . LEU . 27171 1 57 . GLY . 27171 1 58 . GLY . 27171 1 59 . ASP . 27171 1 60 . LEU . 27171 1 61 . GLY . 27171 1 62 . THR . 27171 1 63 . TYR . 27171 1 64 . VAL . 27171 1 65 . ILE . 27171 1 66 . ASN . 27171 1 67 . LYS . 27171 1 68 . GLN . 27171 1 69 . THR . 27171 1 70 . PRO . 27171 1 71 . ASN . 27171 1 72 . LYS . 27171 1 73 . GLN . 27171 1 74 . ILE . 27171 1 75 . TRP . 27171 1 76 . LEU . 27171 1 77 . SER . 27171 1 78 . SER . 27171 1 79 . PRO . 27171 1 80 . SER . 27171 1 81 . SER . 27171 1 82 . GLY . 27171 1 83 . PRO . 27171 1 84 . LYS . 27171 1 85 . ARG . 27171 1 86 . TYR . 27171 1 87 . ASP . 27171 1 88 . TRP . 27171 1 89 . THR . 27171 1 90 . GLY . 27171 1 91 . LYS . 27171 1 92 . ASN . 27171 1 93 . TRP . 27171 1 94 . VAL . 27171 1 95 . PHE . 27171 1 96 . SER . 27171 1 97 . HIS . 27171 1 98 . ASP . 27171 1 99 . GLY . 27171 1 100 . VAL . 27171 1 101 . SER . 27171 1 102 . LEU . 27171 1 103 . HIS . 27171 1 104 . GLU . 27171 1 105 . LEU . 27171 1 106 . LEU . 27171 1 107 . ALA . 27171 1 108 . ALA . 27171 1 109 . GLU . 27171 1 110 . LEU . 27171 1 111 . THR . 27171 1 112 . LYS . 27171 1 113 . ALA . 27171 1 114 . LEU . 27171 1 115 . LYS . 27171 1 116 . THR . 27171 1 117 . LYS . 27171 1 118 . LEU . 27171 1 119 . ASP . 27171 1 120 . LEU . 27171 1 121 . SER . 27171 1 122 . TRP . 27171 1 123 . LEU . 27171 1 124 . ALA . 27171 1 125 . TYR . 27171 1 126 . SER . 27171 1 127 . GLY . 27171 1 128 . LYS . 27171 1 129 . ASP . 27171 1 130 . ALA . 27171 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 27171 1 . GLY 2 2 27171 1 . THR 3 3 27171 1 . LEU 4 4 27171 1 . GLY 5 5 27171 1 . HIS 6 6 27171 1 . PRO 7 7 27171 1 . GLY 8 8 27171 1 . SER 9 9 27171 1 . LEU 10 10 27171 1 . ASP 11 11 27171 1 . GLU 12 12 27171 1 . THR 13 13 27171 1 . THR 14 14 27171 1 . TYR 15 15 27171 1 . GLU 16 16 27171 1 . ARG 17 17 27171 1 . LEU 18 18 27171 1 . ALA 19 19 27171 1 . GLU 20 20 27171 1 . GLU 21 21 27171 1 . THR 22 22 27171 1 . LEU 23 23 27171 1 . ASP 24 24 27171 1 . SER 25 25 27171 1 . LEU 26 26 27171 1 . ALA 27 27 27171 1 . GLU 28 28 27171 1 . PHE 29 29 27171 1 . PHE 30 30 27171 1 . GLU 31 31 27171 1 . ASP 32 32 27171 1 . LEU 33 33 27171 1 . ALA 34 34 27171 1 . ASP 35 35 27171 1 . LYS 36 36 27171 1 . PRO 37 37 27171 1 . TYR 38 38 27171 1 . THR 39 39 27171 1 . PHE 40 40 27171 1 . GLU 41 41 27171 1 . ASP 42 42 27171 1 . TYR 43 43 27171 1 . ASP 44 44 27171 1 . VAL 45 45 27171 1 . SER 46 46 27171 1 . PHE 47 47 27171 1 . GLY 48 48 27171 1 . SER 49 49 27171 1 . GLY 50 50 27171 1 . VAL 51 51 27171 1 . LEU 52 52 27171 1 . THR 53 53 27171 1 . VAL 54 54 27171 1 . LYS 55 55 27171 1 . LEU 56 56 27171 1 . GLY 57 57 27171 1 . GLY 58 58 27171 1 . ASP 59 59 27171 1 . LEU 60 60 27171 1 . GLY 61 61 27171 1 . THR 62 62 27171 1 . TYR 63 63 27171 1 . VAL 64 64 27171 1 . ILE 65 65 27171 1 . ASN 66 66 27171 1 . LYS 67 67 27171 1 . GLN 68 68 27171 1 . THR 69 69 27171 1 . PRO 70 70 27171 1 . ASN 71 71 27171 1 . LYS 72 72 27171 1 . GLN 73 73 27171 1 . ILE 74 74 27171 1 . TRP 75 75 27171 1 . LEU 76 76 27171 1 . SER 77 77 27171 1 . SER 78 78 27171 1 . PRO 79 79 27171 1 . SER 80 80 27171 1 . SER 81 81 27171 1 . GLY 82 82 27171 1 . PRO 83 83 27171 1 . LYS 84 84 27171 1 . ARG 85 85 27171 1 . TYR 86 86 27171 1 . ASP 87 87 27171 1 . TRP 88 88 27171 1 . THR 89 89 27171 1 . GLY 90 90 27171 1 . LYS 91 91 27171 1 . ASN 92 92 27171 1 . TRP 93 93 27171 1 . VAL 94 94 27171 1 . PHE 95 95 27171 1 . SER 96 96 27171 1 . HIS 97 97 27171 1 . ASP 98 98 27171 1 . GLY 99 99 27171 1 . VAL 100 100 27171 1 . SER 101 101 27171 1 . LEU 102 102 27171 1 . HIS 103 103 27171 1 . GLU 104 104 27171 1 . LEU 105 105 27171 1 . LEU 106 106 27171 1 . ALA 107 107 27171 1 . ALA 108 108 27171 1 . GLU 109 109 27171 1 . LEU 110 110 27171 1 . THR 111 111 27171 1 . LYS 112 112 27171 1 . ALA 113 113 27171 1 . LEU 114 114 27171 1 . LYS 115 115 27171 1 . THR 116 116 27171 1 . LYS 117 117 27171 1 . LEU 118 118 27171 1 . ASP 119 119 27171 1 . LEU 120 120 27171 1 . SER 121 121 27171 1 . TRP 122 122 27171 1 . LEU 123 123 27171 1 . ALA 124 124 27171 1 . TYR 125 125 27171 1 . SER 126 126 27171 1 . GLY 127 127 27171 1 . LYS 128 128 27171 1 . ASP 129 129 27171 1 . ALA 130 130 27171 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27171 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Frataxin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27171 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27171 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Frataxin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-SUMO . . . 27171 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27171 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Frataxin '[U-100% 15N]' . . 1 $Frataxin . . 0.3 . . mM . . . . 27171 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27171 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 27171 1 pH 7.6 . pH 27171 1 pressure 1 . atm 27171 1 temperature 298 . K 27171 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27171 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27171 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27171 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27171 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27171 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27171 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27171 1 2 spectrometer_2 Bruker Avance . 750 . . . 27171 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27171 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27171 1 stop_ save_ ######################### # 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 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_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_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_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_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_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_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_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_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_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_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_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_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_