data_16745 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16745 _Entry.Title ; 1H and 13C Chemical Shift Assignments for Antimicrobial Peptide Sm-AMP-1.1a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-02-26 _Entry.Accession_date 2010-02-26 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _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.Entry_ID 1 Timur Bozin . N. . 16745 2 Eduard Bocharov . V. . 16745 3 Vladimir Sobol . A. . 16745 4 Alexander Vassilevski . A. . 16745 5 Alexander Arseniev . A. . 16745 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry RAS' . 16745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16745 coupling_constants 1 16745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 16745 '1H chemical shifts' 190 16745 'coupling constants' 60 16745 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 1 . . 2012-08-03 2010-02-26 original author . 16745 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2KUS 'BMRB Entry Tracking System' 16745 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16745 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Common chickweed (Stellaria media) antifungal peptides with chitin-binding domain provide unique plant defense strategy ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Alexander Vassilevski . . . 16745 1 2 Alexander Musolyamov . . . 16745 1 3 Alexandra Nikonorova . . . 16745 1 4 Ekaterina Finkina . . . 16745 1 5 Anna Slavokhotova . . . 16745 1 6 Dmitry Shagin . . . 16745 1 7 Timur Bozin . . . 16745 1 8 Eduard Bocharov . . . 16745 1 9 Tatyana Ovchinnikova . . . 16745 1 10 Alexander Arseniev . . . 16745 1 11 Alexei Babakov . . . 16745 1 12 Sergey Lukyanov . . . 16745 1 13 Eugene Grishin . . . 16745 1 14 Tsezi Egorov . . . 16745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16745 _Assembly.ID 1 _Assembly.Name 'Sm-AMP-1.1a monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 3469 _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 'Sm-AMP-1.1a monomer' 1 $Sm-AMP-1.1a A . yes native no no . . . 16745 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . 16745 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . 16745 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 16745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sm-AMP-1.1a _Entity.Sf_category entity _Entity.Sf_framecode Sm-AMP-1.1a _Entity.Entry_ID 16745 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sm-AMP-1.1a _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 ; SGPNGQCGPGWGGCRGGLCC SQYGYCGSGPKYCAH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 1-35 _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 35 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2KUS . "Spatial Structure Of Antimicrobial Peptide Sm-Amp-1.1a" . . . . . 100.00 35 100.00 100.00 6.20e-14 . . . . 16745 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID antifungal 16745 1 antimicrobial 16745 1 chitin-binding 16745 1 stop_ 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 . 16745 1 2 . GLY . 16745 1 3 . PRO . 16745 1 4 . ASN . 16745 1 5 . GLY . 16745 1 6 . GLN . 16745 1 7 . CYS . 16745 1 8 . GLY . 16745 1 9 . PRO . 16745 1 10 . GLY . 16745 1 11 . TRP . 16745 1 12 . GLY . 16745 1 13 . GLY . 16745 1 14 . CYS . 16745 1 15 . ARG . 16745 1 16 . GLY . 16745 1 17 . GLY . 16745 1 18 . LEU . 16745 1 19 . CYS . 16745 1 20 . CYS . 16745 1 21 . SER . 16745 1 22 . GLN . 16745 1 23 . TYR . 16745 1 24 . GLY . 16745 1 25 . TYR . 16745 1 26 . CYS . 16745 1 27 . GLY . 16745 1 28 . SER . 16745 1 29 . GLY . 16745 1 30 . PRO . 16745 1 31 . LYS . 16745 1 32 . TYR . 16745 1 33 . CYS . 16745 1 34 . ALA . 16745 1 35 . HIS . 16745 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 16745 1 . GLY 2 2 16745 1 . PRO 3 3 16745 1 . ASN 4 4 16745 1 . GLY 5 5 16745 1 . GLN 6 6 16745 1 . CYS 7 7 16745 1 . GLY 8 8 16745 1 . PRO 9 9 16745 1 . GLY 10 10 16745 1 . TRP 11 11 16745 1 . GLY 12 12 16745 1 . GLY 13 13 16745 1 . CYS 14 14 16745 1 . ARG 15 15 16745 1 . GLY 16 16 16745 1 . GLY 17 17 16745 1 . LEU 18 18 16745 1 . CYS 19 19 16745 1 . CYS 20 20 16745 1 . SER 21 21 16745 1 . GLN 22 22 16745 1 . TYR 23 23 16745 1 . GLY 24 24 16745 1 . TYR 25 25 16745 1 . CYS 26 26 16745 1 . GLY 27 27 16745 1 . SER 28 28 16745 1 . GLY 29 29 16745 1 . PRO 30 30 16745 1 . LYS 31 31 16745 1 . TYR 32 32 16745 1 . CYS 33 33 16745 1 . ALA 34 34 16745 1 . HIS 35 35 16745 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 16745 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Sm-AMP-1.1a . 13274 organism . 'Stellaria media' 'Stellaria media' . . Eukaryota Viridiplantae Stellaria media . . . . . . . . . . . . . . . . . . 'antimicrobial peptide obtained from seeds' . . 16745 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 16745 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Sm-AMP-1.1a . 'purified from the natural source' 'Stellaria media' . . . Stellaria media . 'wild type' . . . . . . . . . . . . . . . . . . . . . 16745 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16745 _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 Sm-AMP-1.1a 'natural abundance' . . 1 $Sm-AMP-1.1a . . 0.5 . . mM . . . . 16745 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16745 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16745 1 4 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 16745 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16745 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Sm-AMP-1.1a 'natural abundance' . . 1 $Sm-AMP-1.1a . . 0.5 . . mM . . . . 16745 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 16745 2 3 NaCl 'natural abundance' . . . . . . 10 . . mM . . . . 16745 2 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 16745 _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' 20 . mM 16745 1 pH 4.5 . pH 16745 1 pressure 1 . atm 16745 1 temperature 303 . K 16745 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 16745 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 16745 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 16745 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 16745 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 16745 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16745 2 'data analysis' 16745 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 16745 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 16745 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 16745 3 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 16745 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 16745 _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 . 700 . . . 16745 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 16745 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16745 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16745 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.75 internal indirect 0.251449530 . . . . . . . . . 16745 1 H 1 water protons . . . . ppm 4.75 internal direct 1.0 . . . . . . . . . 16745 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 3 '2D 1H-1H NOESY' . . . 16745 1 7 '2D 1H-13C HSQC' . . . 16745 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $XEASY . . 16745 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.373 0.02 . 1 . . . . 1 SER HA . 16745 1 2 . 1 1 1 1 SER HB2 H 1 3.974 0.02 . 1 . . . . 1 SER HB2 . 16745 1 3 . 1 1 1 1 SER HB3 H 1 3.974 0.02 . 1 . . . . 1 SER HB3 . 16745 1 4 . 1 1 1 1 SER CA C 13 57.541 0.3 . 1 . . . . 1 SER CA . 16745 1 5 . 1 1 1 1 SER CB C 13 63.923 0.3 . 1 . . . . 1 SER CB . 16745 1 6 . 1 1 2 2 GLY H H 1 9.397 0.02 . 1 . . . . 2 GLY H . 16745 1 7 . 1 1 2 2 GLY HA2 H 1 4.740 0.02 . 1 . . . . 2 GLY HA2 . 16745 1 8 . 1 1 2 2 GLY HA3 H 1 3.577 0.02 . 1 . . . . 2 GLY HA3 . 16745 1 9 . 1 1 2 2 GLY CA C 13 44.925 0.3 . 1 . . . . 2 GLY CA . 16745 1 10 . 1 1 3 3 PRO HA H 1 4.425 0.02 . 1 . . . . 3 PRO HA . 16745 1 11 . 1 1 3 3 PRO HB2 H 1 1.985 0.02 . 1 . . . . 3 PRO HB2 . 16745 1 12 . 1 1 3 3 PRO HB3 H 1 2.430 0.02 . 1 . . . . 3 PRO HB3 . 16745 1 13 . 1 1 3 3 PRO HD2 H 1 3.897 0.02 . 2 . . . . 3 PRO HD2 . 16745 1 14 . 1 1 3 3 PRO HD3 H 1 3.489 0.02 . 2 . . . . 3 PRO HD3 . 16745 1 15 . 1 1 3 3 PRO HG2 H 1 2.160 0.02 . 1 . . . . 3 PRO HG2 . 16745 1 16 . 1 1 3 3 PRO HG3 H 1 2.160 0.02 . 1 . . . . 3 PRO HG3 . 16745 1 17 . 1 1 3 3 PRO CA C 13 64.699 0.3 . 1 . . . . 3 PRO CA . 16745 1 18 . 1 1 3 3 PRO CB C 13 31.803 0.3 . 1 . . . . 3 PRO CB . 16745 1 19 . 1 1 3 3 PRO CD C 13 49.866 0.3 . 1 . . . . 3 PRO CD . 16745 1 20 . 1 1 3 3 PRO CG C 13 27.160 0.3 . 1 . . . . 3 PRO CG . 16745 1 21 . 1 1 4 4 ASN H H 1 8.525 0.02 . 1 . . . . 4 ASN H . 16745 1 22 . 1 1 4 4 ASN HA H 1 5.070 0.02 . 1 . . . . 4 ASN HA . 16745 1 23 . 1 1 4 4 ASN HB2 H 1 2.402 0.02 . 1 . . . . 4 ASN HB2 . 16745 1 24 . 1 1 4 4 ASN HB3 H 1 3.076 0.02 . 1 . . . . 4 ASN HB3 . 16745 1 25 . 1 1 4 4 ASN HD21 H 1 7.568 0.02 . 1 . . . . 4 ASN HD21 . 16745 1 26 . 1 1 4 4 ASN HD22 H 1 6.893 0.02 . 1 . . . . 4 ASN HD22 . 16745 1 27 . 1 1 4 4 ASN CA C 13 51.937 0.3 . 1 . . . . 4 ASN CA . 16745 1 28 . 1 1 4 4 ASN CB C 13 38.996 0.3 . 1 . . . . 4 ASN CB . 16745 1 29 . 1 1 5 5 GLY H H 1 7.773 0.02 . 1 . . . . 5 GLY H . 16745 1 30 . 1 1 5 5 GLY HA2 H 1 3.563 0.02 . 1 . . . . 5 GLY HA2 . 16745 1 31 . 1 1 5 5 GLY HA3 H 1 4.460 0.02 . 1 . . . . 5 GLY HA3 . 16745 1 32 . 1 1 5 5 GLY CA C 13 45.288 0.3 . 1 . . . . 5 GLY CA . 16745 1 33 . 1 1 6 6 GLN H H 1 8.697 0.02 . 1 . . . . 6 GLN H . 16745 1 34 . 1 1 6 6 GLN HA H 1 3.803 0.02 . 1 . . . . 6 GLN HA . 16745 1 35 . 1 1 6 6 GLN HB2 H 1 0.155 0.02 . 1 . . . . 6 GLN HB2 . 16745 1 36 . 1 1 6 6 GLN HB3 H 1 0.652 0.02 . 1 . . . . 6 GLN HB3 . 16745 1 37 . 1 1 6 6 GLN HE21 H 1 7.352 0.02 . 1 . . . . 6 GLN HE21 . 16745 1 38 . 1 1 6 6 GLN HE22 H 1 6.939 0.02 . 1 . . . . 6 GLN HE22 . 16745 1 39 . 1 1 6 6 GLN HG2 H 1 1.645 0.02 . 1 . . . . 6 GLN HG2 . 16745 1 40 . 1 1 6 6 GLN HG3 H 1 1.594 0.02 . 1 . . . . 6 GLN HG3 . 16745 1 41 . 1 1 6 6 GLN CA C 13 56.490 0.3 . 1 . . . . 6 GLN CA . 16745 1 42 . 1 1 6 6 GLN CB C 13 27.592 0.3 . 1 . . . . 6 GLN CB . 16745 1 43 . 1 1 6 6 GLN CG C 13 33.366 0.3 . 1 . . . . 6 GLN CG . 16745 1 44 . 1 1 7 7 CYS H H 1 8.138 0.02 . 1 . . . . 7 CYS H . 16745 1 45 . 1 1 7 7 CYS HA H 1 5.152 0.02 . 1 . . . . 7 CYS HA . 16745 1 46 . 1 1 7 7 CYS HB2 H 1 3.150 0.02 . 1 . . . . 7 CYS HB2 . 16745 1 47 . 1 1 7 7 CYS HB3 H 1 3.150 0.02 . 1 . . . . 7 CYS HB3 . 16745 1 48 . 1 1 7 7 CYS CA C 13 54.232 0.3 . 1 . . . . 7 CYS CA . 16745 1 49 . 1 1 7 7 CYS CB C 13 47.876 0.3 . 1 . . . . 7 CYS CB . 16745 1 50 . 1 1 8 8 GLY H H 1 8.166 0.02 . 1 . . . . 8 GLY H . 16745 1 51 . 1 1 8 8 GLY HA2 H 1 3.883 0.02 . 1 . . . . 8 GLY HA2 . 16745 1 52 . 1 1 8 8 GLY HA3 H 1 4.696 0.02 . 1 . . . . 8 GLY HA3 . 16745 1 53 . 1 1 8 8 GLY CA C 13 43.477 0.3 . 1 . . . . 8 GLY CA . 16745 1 54 . 1 1 9 9 PRO HA H 1 4.267 0.02 . 1 . . . . 9 PRO HA . 16745 1 55 . 1 1 9 9 PRO HB2 H 1 1.920 0.02 . 1 . . . . 9 PRO HB2 . 16745 1 56 . 1 1 9 9 PRO HB3 H 1 2.308 0.02 . 1 . . . . 9 PRO HB3 . 16745 1 57 . 1 1 9 9 PRO HD2 H 1 3.717 0.02 . 1 . . . . 9 PRO HD2 . 16745 1 58 . 1 1 9 9 PRO HD3 H 1 3.717 0.02 . 1 . . . . 9 PRO HD3 . 16745 1 59 . 1 1 9 9 PRO HG2 H 1 2.032 0.02 . 1 . . . . 9 PRO HG2 . 16745 1 60 . 1 1 9 9 PRO HG3 H 1 2.207 0.02 . 1 . . . . 9 PRO HG3 . 16745 1 61 . 1 1 9 9 PRO CA C 13 64.673 0.3 . 1 . . . . 9 PRO CA . 16745 1 62 . 1 1 9 9 PRO CB C 13 31.292 0.3 . 1 . . . . 9 PRO CB . 16745 1 63 . 1 1 9 9 PRO CD C 13 49.381 0.3 . 1 . . . . 9 PRO CD . 16745 1 64 . 1 1 9 9 PRO CG C 13 27.450 0.3 . 1 . . . . 9 PRO CG . 16745 1 65 . 1 1 10 10 GLY H H 1 8.731 0.02 . 1 . . . . 10 GLY H . 16745 1 66 . 1 1 10 10 GLY HA2 H 1 3.877 0.02 . 2 . . . . 10 GLY HA2 . 16745 1 67 . 1 1 10 10 GLY HA3 H 1 3.465 0.02 . 2 . . . . 10 GLY HA3 . 16745 1 68 . 1 1 10 10 GLY CA C 13 45.218 0.3 . 1 . . . . 10 GLY CA . 16745 1 69 . 1 1 11 11 TRP H H 1 7.975 0.02 . 1 . . . . 11 TRP H . 16745 1 70 . 1 1 11 11 TRP HA H 1 4.813 0.02 . 1 . . . . 11 TRP HA . 16745 1 71 . 1 1 11 11 TRP HB2 H 1 2.718 0.02 . 1 . . . . 11 TRP HB2 . 16745 1 72 . 1 1 11 11 TRP HB3 H 1 3.156 0.02 . 1 . . . . 11 TRP HB3 . 16745 1 73 . 1 1 11 11 TRP HD1 H 1 6.725 0.02 . 1 . . . . 11 TRP HD1 . 16745 1 74 . 1 1 11 11 TRP HE1 H 1 10.017 0.02 . 1 . . . . 11 TRP HE1 . 16745 1 75 . 1 1 11 11 TRP HE3 H 1 7.575 0.02 . 1 . . . . 11 TRP HE3 . 16745 1 76 . 1 1 11 11 TRP HH2 H 1 7.254 0.02 . 1 . . . . 11 TRP HH2 . 16745 1 77 . 1 1 11 11 TRP HZ2 H 1 7.499 0.02 . 1 . . . . 11 TRP HZ2 . 16745 1 78 . 1 1 11 11 TRP HZ3 H 1 7.200 0.02 . 1 . . . . 11 TRP HZ3 . 16745 1 79 . 1 1 11 11 TRP CB C 13 32.761 0.3 . 1 . . . . 11 TRP CB . 16745 1 80 . 1 1 11 11 TRP CD1 C 13 127.719 0.3 . 1 . . . . 11 TRP CD1 . 16745 1 81 . 1 1 11 11 TRP CE3 C 13 120.259 0.3 . 1 . . . . 11 TRP CE3 . 16745 1 82 . 1 1 11 11 TRP CH2 C 13 125.493 3 . 1 . . . . 11 TRP CH2 . 16745 1 83 . 1 1 11 11 TRP CZ2 C 13 114.745 0.3 . 1 . . . . 11 TRP CZ2 . 16745 1 84 . 1 1 11 11 TRP CZ3 C 13 122.679 3 . 1 . . . . 11 TRP CZ3 . 16745 1 85 . 1 1 12 12 GLY H H 1 8.260 0.02 . 1 . . . . 12 GLY H . 16745 1 86 . 1 1 12 12 GLY HA2 H 1 3.893 0.02 . 1 . . . . 12 GLY HA2 . 16745 1 87 . 1 1 12 12 GLY HA3 H 1 4.481 0.02 . 1 . . . . 12 GLY HA3 . 16745 1 88 . 1 1 12 12 GLY CA C 13 43.976 0.3 . 1 . . . . 12 GLY CA . 16745 1 89 . 1 1 13 13 GLY H H 1 8.200 0.02 . 1 . . . . 13 GLY H . 16745 1 90 . 1 1 13 13 GLY HA2 H 1 4.481 0.02 . 2 . . . . 13 GLY HA2 . 16745 1 91 . 1 1 13 13 GLY HA3 H 1 3.853 0.02 . 2 . . . . 13 GLY HA3 . 16745 1 92 . 1 1 13 13 GLY CA C 13 43.960 0.3 . 1 . . . . 13 GLY CA . 16745 1 93 . 1 1 14 14 CYS H H 1 8.764 0.02 . 1 . . . . 14 CYS H . 16745 1 94 . 1 1 14 14 CYS HA H 1 4.787 0.02 . 1 . . . . 14 CYS HA . 16745 1 95 . 1 1 14 14 CYS HB2 H 1 2.524 0.02 . 1 . . . . 14 CYS HB2 . 16745 1 96 . 1 1 14 14 CYS HB3 H 1 2.987 0.02 . 1 . . . . 14 CYS HB3 . 16745 1 97 . 1 1 14 14 CYS CA C 13 54.411 3 . 1 . . . . 14 CYS CA . 16745 1 98 . 1 1 14 14 CYS CB C 13 41.302 0.3 . 1 . . . . 14 CYS CB . 16745 1 99 . 1 1 15 15 ARG H H 1 8.730 0.02 . 1 . . . . 15 ARG H . 16745 1 100 . 1 1 15 15 ARG HA H 1 4.464 0.02 . 1 . . . . 15 ARG HA . 16745 1 101 . 1 1 15 15 ARG HB2 H 1 1.876 0.02 . 2 . . . . 15 ARG HB2 . 16745 1 102 . 1 1 15 15 ARG HB3 H 1 1.821 0.02 . 2 . . . . 15 ARG HB3 . 16745 1 103 . 1 1 15 15 ARG HD2 H 1 3.214 0.02 . 1 . . . . 15 ARG HD2 . 16745 1 104 . 1 1 15 15 ARG HD3 H 1 3.214 0.02 . 1 . . . . 15 ARG HD3 . 16745 1 105 . 1 1 15 15 ARG HE H 1 7.201 0.02 . 1 . . . . 15 ARG HE . 16745 1 106 . 1 1 15 15 ARG HG2 H 1 1.683 0.02 . 1 . . . . 15 ARG HG2 . 16745 1 107 . 1 1 15 15 ARG HG3 H 1 1.683 0.02 . 1 . . . . 15 ARG HG3 . 16745 1 108 . 1 1 15 15 ARG CA C 13 55.621 0.3 . 1 . . . . 15 ARG CA . 16745 1 109 . 1 1 15 15 ARG CB C 13 31.119 0.3 . 1 . . . . 15 ARG CB . 16745 1 110 . 1 1 15 15 ARG CD C 13 43.277 0.3 . 1 . . . . 15 ARG CD . 16745 1 111 . 1 1 15 15 ARG CG C 13 26.842 0.3 . 1 . . . . 15 ARG CG . 16745 1 112 . 1 1 16 16 GLY H H 1 8.545 0.02 . 1 . . . . 16 GLY H . 16745 1 113 . 1 1 16 16 GLY HA2 H 1 3.887 0.02 . 2 . . . . 16 GLY HA2 . 16745 1 114 . 1 1 16 16 GLY HA3 H 1 3.815 0.02 . 2 . . . . 16 GLY HA3 . 16745 1 115 . 1 1 16 16 GLY CA C 13 46.852 0.3 . 1 . . . . 16 GLY CA . 16745 1 116 . 1 1 17 17 GLY H H 1 8.683 0.02 . 1 . . . . 17 GLY H . 16745 1 117 . 1 1 17 17 GLY HA2 H 1 4.206 0.02 . 2 . . . . 17 GLY HA2 . 16745 1 118 . 1 1 17 17 GLY HA3 H 1 3.700 0.02 . 2 . . . . 17 GLY HA3 . 16745 1 119 . 1 1 17 17 GLY CA C 13 44.882 0.3 . 1 . . . . 17 GLY CA . 16745 1 120 . 1 1 18 18 LEU H H 1 7.503 0.02 . 1 . . . . 18 LEU H . 16745 1 121 . 1 1 18 18 LEU HA H 1 4.504 0.02 . 1 . . . . 18 LEU HA . 16745 1 122 . 1 1 18 18 LEU HB2 H 1 1.858 0.02 . 1 . . . . 18 LEU HB2 . 16745 1 123 . 1 1 18 18 LEU HB3 H 1 1.374 0.02 . 1 . . . . 18 LEU HB3 . 16745 1 124 . 1 1 18 18 LEU HD11 H 1 0.790 0.02 . 1 . . . . 18 LEU HD1 . 16745 1 125 . 1 1 18 18 LEU HD12 H 1 0.790 0.02 . 1 . . . . 18 LEU HD1 . 16745 1 126 . 1 1 18 18 LEU HD13 H 1 0.790 0.02 . 1 . . . . 18 LEU HD1 . 16745 1 127 . 1 1 18 18 LEU HD21 H 1 0.650 0.02 . 1 . . . . 18 LEU HD2 . 16745 1 128 . 1 1 18 18 LEU HD22 H 1 0.650 0.02 . 1 . . . . 18 LEU HD2 . 16745 1 129 . 1 1 18 18 LEU HD23 H 1 0.650 0.02 . 1 . . . . 18 LEU HD2 . 16745 1 130 . 1 1 18 18 LEU HG H 1 1.559 0.02 . 1 . . . . 18 LEU HG . 16745 1 131 . 1 1 18 18 LEU CA C 13 54.214 0.3 . 1 . . . . 18 LEU CA . 16745 1 132 . 1 1 18 18 LEU CB C 13 42.959 0.3 . 1 . . . . 18 LEU CB . 16745 1 133 . 1 1 18 18 LEU CD1 C 13 25.341 0.3 . 1 . . . . 18 LEU CD1 . 16745 1 134 . 1 1 18 18 LEU CD2 C 13 22.610 0.3 . 1 . . . . 18 LEU CD2 . 16745 1 135 . 1 1 18 18 LEU CG C 13 27.498 0.3 . 1 . . . . 18 LEU CG . 16745 1 136 . 1 1 19 19 CYS H H 1 9.208 0.02 . 1 . . . . 19 CYS H . 16745 1 137 . 1 1 19 19 CYS HA H 1 4.591 0.02 . 1 . . . . 19 CYS HA . 16745 1 138 . 1 1 19 19 CYS HB2 H 1 2.588 0.02 . 1 . . . . 19 CYS HB2 . 16745 1 139 . 1 1 19 19 CYS HB3 H 1 3.833 0.02 . 1 . . . . 19 CYS HB3 . 16745 1 140 . 1 1 19 19 CYS CA C 13 54.112 0.3 . 1 . . . . 19 CYS CA . 16745 1 141 . 1 1 19 19 CYS CB C 13 50.732 0.3 . 1 . . . . 19 CYS CB . 16745 1 142 . 1 1 20 20 CYS H H 1 8.870 0.02 . 1 . . . . 20 CYS H . 16745 1 143 . 1 1 20 20 CYS HA H 1 4.966 0.02 . 1 . . . . 20 CYS HA . 16745 1 144 . 1 1 20 20 CYS HB2 H 1 3.066 0.02 . 1 . . . . 20 CYS HB2 . 16745 1 145 . 1 1 20 20 CYS HB3 H 1 2.994 0.02 . 1 . . . . 20 CYS HB3 . 16745 1 146 . 1 1 20 20 CYS CA C 13 54.837 0.3 . 1 . . . . 20 CYS CA . 16745 1 147 . 1 1 20 20 CYS CB C 13 39.957 0.3 . 1 . . . . 20 CYS CB . 16745 1 148 . 1 1 21 21 SER H H 1 9.459 0.02 . 1 . . . . 21 SER H . 16745 1 149 . 1 1 21 21 SER HA H 1 4.924 0.02 . 1 . . . . 21 SER HA . 16745 1 150 . 1 1 21 21 SER HB2 H 1 4.400 0.02 . 1 . . . . 21 SER HB2 . 16745 1 151 . 1 1 21 21 SER HB3 H 1 4.455 0.02 . 1 . . . . 21 SER HB3 . 16745 1 152 . 1 1 21 21 SER HG H 1 5.970 0.02 . 1 . . . . 21 SER HG . 16745 1 153 . 1 1 21 21 SER CA C 13 57.586 2 . 1 . . . . 21 SER CA . 16745 1 154 . 1 1 21 21 SER CB C 13 66.502 0.3 . 1 . . . . 21 SER CB . 16745 1 155 . 1 1 22 22 GLN H H 1 9.247 0.02 . 1 . . . . 22 GLN H . 16745 1 156 . 1 1 22 22 GLN HA H 1 4.138 0.02 . 1 . . . . 22 GLN HA . 16745 1 157 . 1 1 22 22 GLN HB2 H 1 1.928 0.02 . 2 . . . . 22 GLN HB2 . 16745 1 158 . 1 1 22 22 GLN HB3 H 1 1.790 0.02 . 2 . . . . 22 GLN HB3 . 16745 1 159 . 1 1 22 22 GLN HE21 H 1 7.325 0.02 . 1 . . . . 22 GLN HE21 . 16745 1 160 . 1 1 22 22 GLN HE22 H 1 6.823 0.02 . 1 . . . . 22 GLN HE22 . 16745 1 161 . 1 1 22 22 GLN HG2 H 1 1.928 0.02 . 2 . . . . 22 GLN HG2 . 16745 1 162 . 1 1 22 22 GLN HG3 H 1 1.619 0.02 . 2 . . . . 22 GLN HG3 . 16745 1 163 . 1 1 22 22 GLN CA C 13 57.528 0.3 . 5 . . . . 22 GLN CA . 16745 1 164 . 1 1 22 22 GLN CB C 13 28.104 0.3 . 1 . . . . 22 GLN CB . 16745 1 165 . 1 1 22 22 GLN CG C 13 32.836 0.3 . 1 . . . . 22 GLN CG . 16745 1 166 . 1 1 23 23 TYR H H 1 7.525 0.02 . 1 . . . . 23 TYR H . 16745 1 167 . 1 1 23 23 TYR HA H 1 4.739 0.02 . 1 . . . . 23 TYR HA . 16745 1 168 . 1 1 23 23 TYR HB2 H 1 2.817 0.02 . 1 . . . . 23 TYR HB2 . 16745 1 169 . 1 1 23 23 TYR HB3 H 1 3.545 0.02 . 1 . . . . 23 TYR HB3 . 16745 1 170 . 1 1 23 23 TYR HD1 H 1 7.199 0.02 . 1 . . . . 23 TYR HD1 . 16745 1 171 . 1 1 23 23 TYR HD2 H 1 7.199 0.02 . 1 . . . . 23 TYR HD2 . 16745 1 172 . 1 1 23 23 TYR HE1 H 1 6.866 0.02 . 1 . . . . 23 TYR HE1 . 16745 1 173 . 1 1 23 23 TYR HE2 H 1 6.866 0.02 . 1 . . . . 23 TYR HE2 . 16745 1 174 . 1 1 23 23 TYR CB C 13 38.059 0.3 . 1 . . . . 23 TYR CB . 16745 1 175 . 1 1 23 23 TYR CD1 C 13 132.851 0.3 . 1 . . . . 23 TYR CD1 . 16745 1 176 . 1 1 23 23 TYR CD2 C 13 132.851 0.3 . 1 . . . . 23 TYR CD2 . 16745 1 177 . 1 1 23 23 TYR CE1 C 13 118.314 0.3 . 1 . . . . 23 TYR CE1 . 16745 1 178 . 1 1 23 23 TYR CE2 C 13 118.314 0.3 . 1 . . . . 23 TYR CE2 . 16745 1 179 . 1 1 24 24 GLY H H 1 7.971 0.02 . 1 . . . . 24 GLY H . 16745 1 180 . 1 1 24 24 GLY HA2 H 1 3.703 0.02 . 1 . . . . 24 GLY HA2 . 16745 1 181 . 1 1 24 24 GLY HA3 H 1 4.060 0.02 . 1 . . . . 24 GLY HA3 . 16745 1 182 . 1 1 24 24 GLY CA C 13 46.852 0.3 . 1 . . . . 24 GLY CA . 16745 1 183 . 1 1 25 25 TYR H H 1 7.471 0.02 . 1 . . . . 25 TYR H . 16745 1 184 . 1 1 25 25 TYR HA H 1 5.173 0.02 . 1 . . . . 25 TYR HA . 16745 1 185 . 1 1 25 25 TYR HB2 H 1 2.771 0.02 . 1 . . . . 25 TYR HB2 . 16745 1 186 . 1 1 25 25 TYR HB3 H 1 3.195 0.02 . 1 . . . . 25 TYR HB3 . 16745 1 187 . 1 1 25 25 TYR HD1 H 1 6.951 0.02 . 1 . . . . 25 TYR HD1 . 16745 1 188 . 1 1 25 25 TYR HD2 H 1 6.951 0.02 . 1 . . . . 25 TYR HD2 . 16745 1 189 . 1 1 25 25 TYR HE1 H 1 6.661 0.02 . 1 . . . . 25 TYR HE1 . 16745 1 190 . 1 1 25 25 TYR HE2 H 1 6.661 0.02 . 1 . . . . 25 TYR HE2 . 16745 1 191 . 1 1 25 25 TYR CA C 13 57.577 0.3 . 1 . . . . 25 TYR CA . 16745 1 192 . 1 1 25 25 TYR CB C 13 43.132 0.3 . 1 . . . . 25 TYR CB . 16745 1 193 . 1 1 25 25 TYR CD1 C 13 133.184 0.3 . 1 . . . . 25 TYR CD1 . 16745 1 194 . 1 1 25 25 TYR CD2 C 13 133.184 0.3 . 1 . . . . 25 TYR CD2 . 16745 1 195 . 1 1 25 25 TYR CE1 C 13 117.897 0.3 . 1 . . . . 25 TYR CE1 . 16745 1 196 . 1 1 25 25 TYR CE2 C 13 117.897 0.3 . 1 . . . . 25 TYR CE2 . 16745 1 197 . 1 1 26 26 CYS H H 1 9.010 0.02 . 1 . . . . 26 CYS H . 16745 1 198 . 1 1 26 26 CYS HA H 1 5.527 0.02 . 1 . . . . 26 CYS HA . 16745 1 199 . 1 1 26 26 CYS HB2 H 1 2.886 0.02 . 1 . . . . 26 CYS HB2 . 16745 1 200 . 1 1 26 26 CYS HB3 H 1 2.834 0.02 . 1 . . . . 26 CYS HB3 . 16745 1 201 . 1 1 26 26 CYS CA C 13 54.533 0.3 . 1 . . . . 26 CYS CA . 16745 1 202 . 1 1 26 26 CYS CB C 13 42.023 0.3 . 1 . . . . 26 CYS CB . 16745 1 203 . 1 1 27 27 GLY H H 1 8.926 0.02 . 1 . . . . 27 GLY H . 16745 1 204 . 1 1 27 27 GLY HA2 H 1 3.639 0.02 . 1 . . . . 27 GLY HA2 . 16745 1 205 . 1 1 27 27 GLY HA3 H 1 2.113 0.02 . 1 . . . . 27 GLY HA3 . 16745 1 206 . 1 1 27 27 GLY CA C 13 45.139 0.3 . 1 . . . . 27 GLY CA . 16745 1 207 . 1 1 28 28 SER H H 1 8.050 0.02 . 1 . . . . 28 SER H . 16745 1 208 . 1 1 28 28 SER HA H 1 5.109 0.02 . 1 . . . . 28 SER HA . 16745 1 209 . 1 1 28 28 SER HB2 H 1 3.825 0.02 . 1 . . . . 28 SER HB2 . 16745 1 210 . 1 1 28 28 SER HB3 H 1 3.740 0.02 . 1 . . . . 28 SER HB3 . 16745 1 211 . 1 1 28 28 SER CA C 13 56.701 0.3 . 1 . . . . 28 SER CA . 16745 1 212 . 1 1 28 28 SER CB C 13 65.725 0.3 . 1 . . . . 28 SER CB . 16745 1 213 . 1 1 29 29 GLY H H 1 8.394 0.02 . 1 . . . . 29 GLY H . 16745 1 214 . 1 1 29 29 GLY HA2 H 1 4.021 0.02 . 1 . . . . 29 GLY HA2 . 16745 1 215 . 1 1 29 29 GLY HA3 H 1 4.598 0.02 . 1 . . . . 29 GLY HA3 . 16745 1 216 . 1 1 29 29 GLY CA C 13 44.964 0.3 . 1 . . . . 29 GLY CA . 16745 1 217 . 1 1 30 30 PRO HA H 1 4.381 0.02 . 1 . . . . 30 PRO HA . 16745 1 218 . 1 1 30 30 PRO HB2 H 1 1.985 0.02 . 1 . . . . 30 PRO HB2 . 16745 1 219 . 1 1 30 30 PRO HB3 H 1 2.340 0.02 . 1 . . . . 30 PRO HB3 . 16745 1 220 . 1 1 30 30 PRO HD2 H 1 3.860 0.02 . 2 . . . . 30 PRO HD2 . 16745 1 221 . 1 1 30 30 PRO HD3 H 1 3.670 0.02 . 2 . . . . 30 PRO HD3 . 16745 1 222 . 1 1 30 30 PRO HG2 H 1 2.078 0.02 . 1 . . . . 30 PRO HG2 . 16745 1 223 . 1 1 30 30 PRO HG3 H 1 2.078 0.02 . 1 . . . . 30 PRO HG3 . 16745 1 224 . 1 1 30 30 PRO CA C 13 65.087 0.3 . 1 . . . . 30 PRO CA . 16745 1 225 . 1 1 30 30 PRO CB C 13 31.969 0.3 . 1 . . . . 30 PRO CB . 16745 1 226 . 1 1 30 30 PRO CD C 13 49.757 0.3 . 1 . . . . 30 PRO CD . 16745 1 227 . 1 1 30 30 PRO CG C 13 27.159 0.3 . 1 . . . . 30 PRO CG . 16745 1 228 . 1 1 31 31 LYS H H 1 8.757 0.02 . 1 . . . . 31 LYS H . 16745 1 229 . 1 1 31 31 LYS HA H 1 4.138 0.02 . 1 . . . . 31 LYS HA . 16745 1 230 . 1 1 31 31 LYS HB2 H 1 1.846 0.02 . 1 . . . . 31 LYS HB2 . 16745 1 231 . 1 1 31 31 LYS HB3 H 1 1.655 0.02 . 1 . . . . 31 LYS HB3 . 16745 1 232 . 1 1 31 31 LYS HD2 H 1 1.655 0.02 . 1 . . . . 31 LYS HD2 . 16745 1 233 . 1 1 31 31 LYS HD3 H 1 1.655 0.02 . 1 . . . . 31 LYS HD3 . 16745 1 234 . 1 1 31 31 LYS HE2 H 1 2.957 0.02 . 1 . . . . 31 LYS HE2 . 16745 1 235 . 1 1 31 31 LYS HE3 H 1 2.957 0.02 . 1 . . . . 31 LYS HE3 . 16745 1 236 . 1 1 31 31 LYS HG2 H 1 1.441 0.02 . 2 . . . . 31 LYS HG2 . 16745 1 237 . 1 1 31 31 LYS HG3 H 1 1.224 0.02 . 2 . . . . 31 LYS HG3 . 16745 1 238 . 1 1 31 31 LYS HZ1 H 1 7.528 0.02 . 1 . . . . 31 LYS HZ . 16745 1 239 . 1 1 31 31 LYS HZ2 H 1 7.528 0.02 . 1 . . . . 31 LYS HZ . 16745 1 240 . 1 1 31 31 LYS HZ3 H 1 7.528 0.02 . 1 . . . . 31 LYS HZ . 16745 1 241 . 1 1 31 31 LYS CA C 13 57.934 0.3 . 5 . . . . 31 LYS CA . 16745 1 242 . 1 1 31 31 LYS CB C 13 31.624 0.3 . 1 . . . . 31 LYS CB . 16745 1 243 . 1 1 31 31 LYS CD C 13 28.811 0.3 . 1 . . . . 31 LYS CD . 16745 1 244 . 1 1 31 31 LYS CE C 13 42.023 0.3 . 1 . . . . 31 LYS CE . 16745 1 245 . 1 1 31 31 LYS CG C 13 25.163 0.3 . 1 . . . . 31 LYS CG . 16745 1 246 . 1 1 32 32 TYR H H 1 7.772 0.02 . 1 . . . . 32 TYR H . 16745 1 247 . 1 1 32 32 TYR HA H 1 4.211 0.02 . 1 . . . . 32 TYR HA . 16745 1 248 . 1 1 32 32 TYR HB2 H 1 2.568 0.02 . 1 . . . . 32 TYR HB2 . 16745 1 249 . 1 1 32 32 TYR HB3 H 1 2.939 0.02 . 1 . . . . 32 TYR HB3 . 16745 1 250 . 1 1 32 32 TYR HD1 H 1 7.273 0.02 . 1 . . . . 32 TYR HD1 . 16745 1 251 . 1 1 32 32 TYR HD2 H 1 7.273 0.02 . 1 . . . . 32 TYR HD2 . 16745 1 252 . 1 1 32 32 TYR HE1 H 1 6.767 0.02 . 1 . . . . 32 TYR HE1 . 16745 1 253 . 1 1 32 32 TYR HE2 H 1 6.767 0.02 . 1 . . . . 32 TYR HE2 . 16745 1 254 . 1 1 32 32 TYR CA C 13 59.644 0.3 . 1 . . . . 32 TYR CA . 16745 1 255 . 1 1 32 32 TYR CB C 13 41.014 0.3 . 1 . . . . 32 TYR CB . 16745 1 256 . 1 1 32 32 TYR CD1 C 13 134.018 3 . 1 . . . . 32 TYR CD1 . 16745 1 257 . 1 1 32 32 TYR CD2 C 13 134.018 3 . 1 . . . . 32 TYR CD2 . 16745 1 258 . 1 1 32 32 TYR CE1 C 13 117.831 0.3 . 1 . . . . 32 TYR CE1 . 16745 1 259 . 1 1 32 32 TYR CE2 C 13 117.831 0.3 . 1 . . . . 32 TYR CE2 . 16745 1 260 . 1 1 33 33 CYS H H 1 8.351 0.02 . 1 . . . . 33 CYS H . 16745 1 261 . 1 1 33 33 CYS HA H 1 4.618 0.02 . 1 . . . . 33 CYS HA . 16745 1 262 . 1 1 33 33 CYS HB2 H 1 2.809 0.02 . 1 . . . . 33 CYS HB2 . 16745 1 263 . 1 1 33 33 CYS HB3 H 1 3.259 0.02 . 1 . . . . 33 CYS HB3 . 16745 1 264 . 1 1 33 33 CYS CA C 13 54.593 0.3 . 1 . . . . 33 CYS CA . 16745 1 265 . 1 1 33 33 CYS CB C 13 43.154 0.3 . 1 . . . . 33 CYS CB . 16745 1 266 . 1 1 34 34 ALA H H 1 8.180 0.02 . 1 . . . . 34 ALA H . 16745 1 267 . 1 1 34 34 ALA HA H 1 4.350 0.02 . 1 . . . . 34 ALA HA . 16745 1 268 . 1 1 34 34 ALA HB1 H 1 1.406 0.02 . 1 . . . . 34 ALA HB . 16745 1 269 . 1 1 34 34 ALA HB2 H 1 1.406 0.02 . 1 . . . . 34 ALA HB . 16745 1 270 . 1 1 34 34 ALA HB3 H 1 1.406 0.02 . 1 . . . . 34 ALA HB . 16745 1 271 . 1 1 34 34 ALA CA C 13 52.715 0.3 . 1 . . . . 34 ALA CA . 16745 1 272 . 1 1 34 34 ALA CB C 13 19.112 0.3 . 1 . . . . 34 ALA CB . 16745 1 273 . 1 1 35 35 HIS H H 1 7.936 0.02 . 1 . . . . 35 HIS H . 16745 1 274 . 1 1 35 35 HIS HA H 1 4.463 0.02 . 1 . . . . 35 HIS HA . 16745 1 275 . 1 1 35 35 HIS HB2 H 1 3.265 0.02 . 2 . . . . 35 HIS HB2 . 16745 1 276 . 1 1 35 35 HIS HB3 H 1 3.132 0.02 . 2 . . . . 35 HIS HB3 . 16745 1 277 . 1 1 35 35 HIS HD2 H 1 7.257 0.02 . 1 . . . . 35 HIS HD2 . 16745 1 278 . 1 1 35 35 HIS HE1 H 1 8.595 0.02 . 1 . . . . 35 HIS HE1 . 16745 1 279 . 1 1 35 35 HIS CA C 13 55.857 0.3 . 1 . . . . 35 HIS CA . 16745 1 280 . 1 1 35 35 HIS CB C 13 29.576 0.3 . 1 . . . . 35 HIS CB . 16745 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 163 16745 1 1 241 16745 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constant_list_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constant_list_1 _Coupling_constant_list.Entry_ID 16745 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 700 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 3 '2D 1H-1H NOESY' . . . 16745 1 4 '2D DQF-COSY' . . . 16745 1 stop_ loop_ _Coupling_constant_software.Software_ID _Coupling_constant_software.Software_label _Coupling_constant_software.Method_ID _Coupling_constant_software.Method_label _Coupling_constant_software.Entry_ID _Coupling_constant_software.Coupling_constant_list_ID 2 $XEASY . . 16745 1 3 $NMRPipe . . 16745 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHAHB . 1 1 3 3 PRO HA H 1 . . 1 1 3 3 PRO HB2 H 1 . 5.3 . . 1.5 . . 1 3 PRO HA 1 3 PRO HB2 . 16745 1 2 3JHAHB . 1 1 3 3 PRO HA H 1 . . 1 1 3 3 PRO HB3 H 1 . 8.9 . . 1.5 . . 1 3 PRO HA 1 3 PRO HB3 . 16745 1 3 3JHNHA . 1 1 4 4 ASN H H 1 . . 1 1 4 4 ASN HA H 1 . 10.0 . . 1.0 . . 1 4 ASN H 1 4 ASN HA . 16745 1 4 3JHAHB . 1 1 4 4 ASN HA H 1 . . 1 1 4 4 ASN HB2 H 1 . 9.2 . . 1.5 . . 1 4 ASN HA 1 4 ASN HB2 . 16745 1 5 3JHAHB . 1 1 4 4 ASN HA H 1 . . 1 1 4 4 ASN HB3 H 1 . 5.0 . . 1.5 . . 1 4 ASN HA 1 4 ASN HB3 . 16745 1 6 3JHNHA . 1 1 6 6 GLN H H 1 . . 1 1 6 6 GLN HA H 1 . 3.9 . . 1.0 . . 1 6 GLN H 1 6 GLN HA . 16745 1 7 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB2 H 1 . 12.3 . . 1.5 . . 1 6 GLN HA 1 6 GLN HB2 . 16745 1 8 3JHAHB . 1 1 6 6 GLN HA H 1 . . 1 1 6 6 GLN HB3 H 1 . 4.3 . . 1.5 . . 1 6 GLN HA 1 6 GLN HB3 . 16745 1 9 3JHNHA . 1 1 7 7 CYS H H 1 . . 1 1 7 7 CYS HA H 1 . 9.0 . . 1.0 . . 1 7 CYS H 1 7 CYS HA . 16745 1 10 3JHAHB . 1 1 9 9 PRO HA H 1 . . 1 1 9 9 PRO HB2 H 1 . 9.5 . . 1.5 . . 1 9 PRO HA 1 9 PRO HB2 . 16745 1 11 3JHAHB . 1 1 9 9 PRO HA H 1 . . 1 1 9 9 PRO HB3 H 1 . 8.0 . . 1.5 . . 1 9 PRO HA 1 9 PRO HB3 . 16745 1 12 3JHNHA . 1 1 11 11 TRP H H 1 . . 1 1 11 11 TRP HA H 1 . 9.2 . . 1.0 . . 1 11 TRP H 1 11 TRP HA . 16745 1 13 3JHAHB . 1 1 11 11 TRP HA H 1 . . 1 1 11 11 TRP HB2 H 1 . 11.4 . . 1.5 . . 1 11 TRP HA 1 11 TRP HB2 . 16745 1 14 3JHAHB . 1 1 11 11 TRP HA H 1 . . 1 1 11 11 TRP HB3 H 1 . 3.4 . . 1.5 . . 1 11 TRP HA 1 11 TRP HB3 . 16745 1 15 3JHNHA . 1 1 14 14 CYS H H 1 . . 1 1 14 14 CYS HA H 1 . 8.7 . . 1.0 . . 1 14 CYS H 1 14 CYS HA . 16745 1 16 3JHAHB . 1 1 14 14 CYS HA H 1 . . 1 1 14 14 CYS HB2 H 1 . 10.9 . . 1.5 . . 1 14 CYS HA 1 14 CYS HB2 . 16745 1 17 3JHAHB . 1 1 14 14 CYS HA H 1 . . 1 1 14 14 CYS HB3 H 1 . 4.3 . . 1.5 . . 1 14 CYS HA 1 14 CYS HB3 . 16745 1 18 3JHNHA . 1 1 15 15 ARG H H 1 . . 1 1 15 15 ARG HA H 1 . 6.0 . . 1.0 . . 1 15 ARG H 1 15 ARG HA . 16745 1 19 3JHAHB . 1 1 15 15 ARG HA H 1 . . 1 1 15 15 ARG HB2 H 1 . 6.4 . . 1.5 . . 1 15 ARG HA 1 15 ARG HB2 . 16745 1 20 3JHAHB . 1 1 15 15 ARG HA H 1 . . 1 1 15 15 ARG HB3 H 1 . 8.6 . . 1.5 . . 1 15 ARG HA 1 15 ARG HB3 . 16745 1 21 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 8.1 . . 1.0 . . 1 18 LEU H 1 18 LEU HA . 16745 1 22 3JHAHB . 1 1 18 18 LEU HA H 1 . . 1 1 18 18 LEU HB2 H 1 . 12.2 . . 1.5 . . 1 18 LEU HA 1 18 LEU HB2 . 16745 1 23 3JHAHB . 1 1 18 18 LEU HA H 1 . . 1 1 18 18 LEU HB3 H 1 . 2.7 . . 1.5 . . 1 18 LEU HA 1 18 LEU HB3 . 16745 1 24 3JHNHA . 1 1 19 19 CYS H H 1 . . 1 1 19 19 CYS HA H 1 . 9.5 . . 1.0 . . 1 19 CYS H 1 19 CYS HA . 16745 1 25 3JHAHB . 1 1 19 19 CYS HA H 1 . . 1 1 19 19 CYS HB2 H 1 . 11.8 . . 1.5 . . 1 19 CYS HA 1 19 CYS HB2 . 16745 1 26 3JHAHB . 1 1 19 19 CYS HA H 1 . . 1 1 19 19 CYS HB3 H 1 . 3.9 . . 1.5 . . 1 19 CYS HA 1 19 CYS HB3 . 16745 1 27 3JHNHA . 1 1 20 20 CYS H H 1 . . 1 1 20 20 CYS HA H 1 . 8.0 . . 1.0 . . 1 20 CYS H 1 20 CYS HA . 16745 1 28 3JHAHB . 1 1 20 20 CYS HA H 1 . . 1 1 20 20 CYS HB2 H 1 . 3.3 . . 1.5 . . 1 20 CYS HA 1 20 CYS HB2 . 16745 1 29 3JHAHB . 1 1 20 20 CYS HA H 1 . . 1 1 20 20 CYS HB3 H 1 . 9.2 . . 1.5 . . 1 20 CYS HA 1 20 CYS HB3 . 16745 1 30 3JHNHA . 1 1 21 21 SER H H 1 . . 1 1 21 21 SER HA H 1 . 4.5 . . 1.0 . . 1 21 SER H 1 21 SER HA . 16745 1 31 3JHAHB . 1 1 21 21 SER HA H 1 . . 1 1 21 21 SER HB2 H 1 . 3.0 . . 1.5 . . 1 21 SER HA 1 21 SER HB2 . 16745 1 32 3JHAHB . 1 1 21 21 SER HA H 1 . . 1 1 21 21 SER HB3 H 1 . 2.2 . . 1.5 . . 1 21 SER HA 1 21 SER HB3 . 16745 1 33 3JHNHA . 1 1 22 22 GLN H H 1 . . 1 1 22 22 GLN HA H 1 . 4.9 . . 1.0 . . 1 22 GLN H 1 22 GLN HA . 16745 1 34 3JHAHB . 1 1 22 22 GLN HA H 1 . . 1 1 22 22 GLN HB2 H 1 . 5.0 . . 1.5 . . 1 22 GLN HA 1 22 GLN HB2 . 16745 1 35 3JHAHB . 1 1 22 22 GLN HA H 1 . . 1 1 22 22 GLN HB3 H 1 . 5.0 . . 1.5 . . 1 22 GLN HA 1 22 GLN HB3 . 16745 1 36 3JHNHA . 1 1 23 23 TYR H H 1 . . 1 1 23 23 TYR HA H 1 . 9.6 . . 1.0 . . 1 23 TYR H 1 23 TYR HA . 16745 1 37 3JHAHB . 1 1 23 23 TYR HA H 1 . . 1 1 23 23 TYR HB2 H 1 . 11.8 . . 1.5 . . 1 23 TYR HA 1 23 TYR HB2 . 16745 1 38 3JHAHB . 1 1 23 23 TYR HA H 1 . . 1 1 23 23 TYR HB3 H 1 . 3.8 . . 1.5 . . 1 23 TYR HA 1 23 TYR HB3 . 16745 1 39 3JHNHA . 1 1 25 25 TYR H H 1 . . 1 1 25 25 TYR HA H 1 . 9.9 . . 1.0 . . 1 25 TYR H 1 25 TYR HA . 16745 1 40 3JHAHB . 1 1 25 25 TYR HA H 1 . . 1 1 25 25 TYR HB2 H 1 . 10.6 . . 1.5 . . 1 25 TYR HA 1 25 TYR HB2 . 16745 1 41 3JHAHB . 1 1 25 25 TYR HA H 1 . . 1 1 25 25 TYR HB3 H 1 . 2.6 . . 1.5 . . 1 25 TYR HA 1 25 TYR HB3 . 16745 1 42 3JHNHA . 1 1 26 26 CYS H H 1 . . 1 1 26 26 CYS HA H 1 . 5.0 . . 1.0 . . 1 26 CYS H 1 26 CYS HA . 16745 1 43 3JHAHB . 1 1 26 26 CYS HA H 1 . . 1 1 26 26 CYS HB2 H 1 . 10.4 . . 1.5 . . 1 26 CYS HA 1 26 CYS HB2 . 16745 1 44 3JHAHB . 1 1 26 26 CYS HA H 1 . . 1 1 26 26 CYS HB3 H 1 . 2.7 . . 1.5 . . 1 26 CYS HA 1 26 CYS HB3 . 16745 1 45 3JHNHA . 1 1 28 28 SER H H 1 . . 1 1 28 28 SER HA H 1 . 9.4 . . 1.0 . . 1 28 SER H 1 28 SER HA . 16745 1 46 3JHAHB . 1 1 28 28 SER HA H 1 . . 1 1 28 28 SER HB2 H 1 . 3.9 . . 1.5 . . 1 28 SER HA 1 28 SER HB2 . 16745 1 47 3JHAHB . 1 1 28 28 SER HA H 1 . . 1 1 28 28 SER HB3 H 1 . 4.5 . . 1.5 . . 1 28 SER HA 1 28 SER HB3 . 16745 1 48 3JHAHB . 1 1 30 30 PRO HA H 1 . . 1 1 30 30 PRO HB2 H 1 . 6.6 . . 1.5 . . 1 30 PRO HA 1 30 PRO HB2 . 16745 1 49 3JHAHB . 1 1 30 30 PRO HA H 1 . . 1 1 30 30 PRO HB3 H 1 . 11.5 . . 1.5 . . 1 30 PRO HA 1 30 PRO HB3 . 16745 1 50 3JHNHA . 1 1 31 31 LYS H H 1 . . 1 1 31 31 LYS HA H 1 . 5.7 . . 1.0 . . 1 31 LYS H 1 31 LYS HA . 16745 1 51 3JHNHA . 1 1 32 32 TYR H H 1 . . 1 1 32 32 TYR HA H 1 . 10.9 . . 1.0 . . 1 32 TYR H 1 32 TYR HA . 16745 1 52 3JHAHB . 1 1 32 32 TYR HA H 1 . . 1 1 32 32 TYR HB2 H 1 . 10.9 . . 1.5 . . 1 32 TYR HA 1 32 TYR HB2 . 16745 1 53 3JHAHB . 1 1 32 32 TYR HA H 1 . . 1 1 32 32 TYR HB3 H 1 . 3.2 . . 1.5 . . 1 32 TYR HA 1 32 TYR HB3 . 16745 1 54 3JHNHA . 1 1 33 33 CYS H H 1 . . 1 1 33 33 CYS HA H 1 . 7.5 . . 1.0 . . 1 33 CYS H 1 33 CYS HA . 16745 1 55 3JHAHB . 1 1 33 33 CYS HA H 1 . . 1 1 33 33 CYS HB2 H 1 . 12.1 . . 1.5 . . 1 33 CYS HA 1 33 CYS HB2 . 16745 1 56 3JHAHB . 1 1 33 33 CYS HA H 1 . . 1 1 33 33 CYS HB3 H 1 . 3.0 . . 1.5 . . 1 33 CYS HA 1 33 CYS HB3 . 16745 1 57 3JHNHA . 1 1 34 34 ALA H H 1 . . 1 1 34 34 ALA HA H 1 . 6.1 . . 1.0 . . 1 34 ALA H 1 34 ALA HA . 16745 1 58 3JHNHA . 1 1 35 35 HIS H H 1 . . 1 1 35 35 HIS HA H 1 . 7.6 . . 1.0 . . 1 35 HIS H 1 35 HIS HA . 16745 1 59 3JHAHB . 1 1 35 35 HIS HA H 1 . . 1 1 35 35 HIS HB2 H 1 . 5.5 . . 1.5 . . 1 35 HIS HA 1 35 HIS HB2 . 16745 1 60 3JHAHB . 1 1 35 35 HIS HA H 1 . . 1 1 35 35 HIS HB3 H 1 . 7.1 . . 1.5 . . 1 35 HIS HA 1 35 HIS HB3 . 16745 1 stop_ save_