data_6165 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6165 _Entry.Title ; Solution structure of the PSI domain from the Met receptor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-04-02 _Entry.Accession_date 2004-04-02 _Entry.Last_release_date 2004-04-02 _Entry.Original_release_date 2004-04-02 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 . _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 G. Kozlov . . . . 6165 2 A. Perreault . . . . 6165 3 J. Schrag . D. . . 6165 4 M. Cygler . . . . 6165 5 K. Gehring . . . . 6165 6 I. Ekiel . . . . 6165 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6165 coupling_constants 1 6165 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 252 6165 'coupling constants' 38 6165 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 . . 2004-11-08 . original BMRB . 6165 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1SSL 'BMRB Entry Tracking System' 6165 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6165 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15358240 _Citation.Full_citation . _Citation.Title ; Insights into function of PSI domains from structure of the Met receptor PSI domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 321 _Citation.Journal_issue 1 _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 234 _Citation.Page_last 240 _Citation.Year 2004 _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 G. Kozlov . . . . 6165 1 2 A. Perreault . . . . 6165 1 3 J. Schrag . D. . . 6165 1 4 M. Park . . . . 6165 1 5 M. Cygler . . . . 6165 1 6 K. Gehring . . . . 6165 1 7 I. Ekiel . . . . 6165 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cysteine knot' 6165 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_receptor _Assembly.Sf_category assembly _Assembly.Sf_framecode system_receptor _Assembly.Entry_ID 6165 _Assembly.ID 1 _Assembly.Name 'Hepatocyte growth factor receptor' _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6165 1 stop_ 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 receptor 1 $receptor . . . native . . . . . 6165 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_asym_ID_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_asym_ID_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 6 6 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 6165 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . . . 6165 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6165 1 4 disulfide single . 1 . 1 CYS 27 27 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . . . 6165 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SSL . . . . . . 6165 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Hepatocyte growth factor receptor' abbreviation 6165 1 'Hepatocyte growth factor receptor' system 6165 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_receptor _Entity.Sf_category entity _Entity.Sf_framecode receptor _Entity.Entry_ID 6165 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Hepatocyte growth factor receptor' _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 ; GSAMGCRHFQSCSQCLSAPP FVQCGWCHDKCVRSEECLSG TWTQQICL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_db_link.Ordinal _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 1 no PDB 1SSL . 'Solution Structure Of The Psi Domain From The Met Receptor' . . . . . 100.00 48 100.00 100.00 9.34e-20 . . . . 6165 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Hepatocyte growth factor receptor' abbreviation 6165 1 'Hepatocyte growth factor receptor' common 6165 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 1 GLY . 6165 1 2 2 SER . 6165 1 3 3 ALA . 6165 1 4 4 MET . 6165 1 5 5 GLY . 6165 1 6 6 CYS . 6165 1 7 7 ARG . 6165 1 8 8 HIS . 6165 1 9 9 PHE . 6165 1 10 10 GLN . 6165 1 11 11 SER . 6165 1 12 12 CYS . 6165 1 13 13 SER . 6165 1 14 14 GLN . 6165 1 15 15 CYS . 6165 1 16 16 LEU . 6165 1 17 17 SER . 6165 1 18 18 ALA . 6165 1 19 19 PRO . 6165 1 20 20 PRO . 6165 1 21 21 PHE . 6165 1 22 22 VAL . 6165 1 23 23 GLN . 6165 1 24 24 CYS . 6165 1 25 25 GLY . 6165 1 26 26 TRP . 6165 1 27 27 CYS . 6165 1 28 28 HIS . 6165 1 29 29 ASP . 6165 1 30 30 LYS . 6165 1 31 31 CYS . 6165 1 32 32 VAL . 6165 1 33 33 ARG . 6165 1 34 34 SER . 6165 1 35 35 GLU . 6165 1 36 36 GLU . 6165 1 37 37 CYS . 6165 1 38 38 LEU . 6165 1 39 39 SER . 6165 1 40 40 GLY . 6165 1 41 41 THR . 6165 1 42 42 TRP . 6165 1 43 43 THR . 6165 1 44 44 GLN . 6165 1 45 45 GLN . 6165 1 46 46 ILE . 6165 1 47 47 CYS . 6165 1 48 48 LEU . 6165 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 . GLY 1 1 6165 1 . SER 2 2 6165 1 . ALA 3 3 6165 1 . MET 4 4 6165 1 . GLY 5 5 6165 1 . CYS 6 6 6165 1 . ARG 7 7 6165 1 . HIS 8 8 6165 1 . PHE 9 9 6165 1 . GLN 10 10 6165 1 . SER 11 11 6165 1 . CYS 12 12 6165 1 . SER 13 13 6165 1 . GLN 14 14 6165 1 . CYS 15 15 6165 1 . LEU 16 16 6165 1 . SER 17 17 6165 1 . ALA 18 18 6165 1 . PRO 19 19 6165 1 . PRO 20 20 6165 1 . PHE 21 21 6165 1 . VAL 22 22 6165 1 . GLN 23 23 6165 1 . CYS 24 24 6165 1 . GLY 25 25 6165 1 . TRP 26 26 6165 1 . CYS 27 27 6165 1 . HIS 28 28 6165 1 . ASP 29 29 6165 1 . LYS 30 30 6165 1 . CYS 31 31 6165 1 . VAL 32 32 6165 1 . ARG 33 33 6165 1 . SER 34 34 6165 1 . GLU 35 35 6165 1 . GLU 36 36 6165 1 . CYS 37 37 6165 1 . LEU 38 38 6165 1 . SER 39 39 6165 1 . GLY 40 40 6165 1 . THR 41 41 6165 1 . TRP 42 42 6165 1 . THR 43 43 6165 1 . GLN 44 44 6165 1 . GLN 45 45 6165 1 . ILE 46 46 6165 1 . CYS 47 47 6165 1 . LEU 48 48 6165 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 6165 _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 $receptor . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6165 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 6165 _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 $receptor . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli ORIGAMI(NOVAGEN) . . plasmid . . PET32A . . . 6165 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6165 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hepatocyte growth factor receptor' . . . 1 $receptor . . 1 . . mM . . . . 6165 1 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6165 1 3 NaCl . . . . . . . 0.15 . . M . . . . 6165 1 4 H2O . . . . . . . 90 . . % . . . . 6165 1 5 D2O . . . . . . . 10 . . % . . . . 6165 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6165 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Hepatocyte growth factor receptor' . . . 1 $receptor . . 1 . . mM . . . . 6165 2 2 'phosphate buffer' . . . . . . . 50 . . mM . . . . 6165 2 3 NaCl . . . . . . . 0.15 . . M . . . . 6165 2 4 D2O . . . . . . . 100 . . % . . . . 6165 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6165 _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 6165 1 pH 6.0 . pH 6165 1 pressure 1 . atm 6165 1 temperature 283 . K 6165 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6165 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.1 _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6165 1 processing 6165 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6165 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details Wuthrich loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6165 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6165 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 1.0.6 _Software.DOI . _Software.Details Guentert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6165 3 stop_ save_ save_Xplor-NIH _Software.Sf_category software _Software.Sf_framecode Xplor-NIH _Software.Entry_ID 6165 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.9.2 _Software.DOI . _Software.Details Clore loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6165 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6165 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6165 _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 NMR_spectrometer Bruker DRX . 500 . . . 6165 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 6165 _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 NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6165 1 2 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6165 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6165 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS . . . . . ppm . . indirect 1.0 . . . . . 6165 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6165 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 1 '2D NOESY' 1 $sample_1 . 6165 1 2 DQF-COSY 1 $sample_1 . 6165 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.Ambiguity_set_ID _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 GLY HA2 H 1 3.97 0.01 . 2 . . . . . 1 . . . 6165 1 2 . 1 1 2 2 SER H H 1 8.73 0.01 . 1 . . . . . 2 . . . 6165 1 3 . 1 1 2 2 SER HA H 1 4.41 0.01 . 1 . . . . . 2 . . . 6165 1 4 . 1 1 2 2 SER HB2 H 1 3.79 0.01 . 2 . . . . . 2 . . . 6165 1 5 . 1 1 3 3 ALA H H 1 8.60 0.01 . 1 . . . . . 3 . . . 6165 1 6 . 1 1 3 3 ALA HA H 1 4.25 0.01 . 1 . . . . . 3 . . . 6165 1 7 . 1 1 3 3 ALA HB1 H 1 1.29 0.01 . 1 . . . . . 3 . . . 6165 1 8 . 1 1 3 3 ALA HB2 H 1 1.29 0.01 . 1 . . . . . 3 . . . 6165 1 9 . 1 1 3 3 ALA HB3 H 1 1.29 0.01 . 1 . . . . . 3 . . . 6165 1 10 . 1 1 4 4 MET H H 1 8.40 0.01 . 1 . . . . . 4 . . . 6165 1 11 . 1 1 4 4 MET HA H 1 4.41 0.01 . 1 . . . . . 4 . . . 6165 1 12 . 1 1 4 4 MET HB2 H 1 1.94 0.01 . 2 . . . . . 4 . . . 6165 1 13 . 1 1 4 4 MET HG2 H 1 2.46 0.01 . 2 . . . . . 4 . . . 6165 1 14 . 1 1 5 5 GLY H H 1 8.33 0.01 . 1 . . . . . 5 . . . 6165 1 15 . 1 1 5 5 GLY HA2 H 1 4.06 0.01 . 2 . . . . . 5 . . . 6165 1 16 . 1 1 5 5 GLY HA3 H 1 4.04 0.01 . 2 . . . . . 5 . . . 6165 1 17 . 1 1 6 6 CYS H H 1 8.93 0.01 . 1 . . . . . 6 . . . 6165 1 18 . 1 1 6 6 CYS HA H 1 4.73 0.01 . 1 . . . . . 6 . . . 6165 1 19 . 1 1 6 6 CYS HB2 H 1 3.04 0.01 . 2 . . . . . 6 . . . 6165 1 20 . 1 1 6 6 CYS HB3 H 1 2.94 0.01 . 2 . . . . . 6 . . . 6165 1 21 . 1 1 7 7 ARG H H 1 8.14 0.01 . 1 . . . . . 7 . . . 6165 1 22 . 1 1 7 7 ARG HA H 1 4.49 0.01 . 1 . . . . . 7 . . . 6165 1 23 . 1 1 7 7 ARG HB2 H 1 1.76 0.01 . 2 . . . . . 7 . . . 6165 1 24 . 1 1 7 7 ARG HB3 H 1 1.70 0.01 . 2 . . . . . 7 . . . 6165 1 25 . 1 1 7 7 ARG HG2 H 1 1.87 0.01 . 2 . . . . . 7 . . . 6165 1 26 . 1 1 7 7 ARG HD2 H 1 3.15 0.01 . 2 . . . . . 7 . . . 6165 1 27 . 1 1 7 7 ARG HD3 H 1 3.25 0.01 . 2 . . . . . 7 . . . 6165 1 28 . 1 1 7 7 ARG HH21 H 1 7.39 0.01 . 2 . . . . . 7 . . . 6165 1 29 . 1 1 8 8 HIS H H 1 7.65 0.01 . 1 . . . . . 8 . . . 6165 1 30 . 1 1 8 8 HIS HA H 1 4.16 0.01 . 1 . . . . . 8 . . . 6165 1 31 . 1 1 8 8 HIS HB2 H 1 2.89 0.01 . 2 . . . . . 8 . . . 6165 1 32 . 1 1 8 8 HIS HB3 H 1 2.56 0.01 . 2 . . . . . 8 . . . 6165 1 33 . 1 1 8 8 HIS HD2 H 1 6.39 0.01 . 1 . . . . . 8 . . . 6165 1 34 . 1 1 9 9 PHE H H 1 7.51 0.01 . 1 . . . . . 9 . . . 6165 1 35 . 1 1 9 9 PHE HA H 1 4.49 0.01 . 1 . . . . . 9 . . . 6165 1 36 . 1 1 9 9 PHE HB2 H 1 3.52 0.01 . 2 . . . . . 9 . . . 6165 1 37 . 1 1 9 9 PHE HB3 H 1 2.61 0.01 . 2 . . . . . 9 . . . 6165 1 38 . 1 1 9 9 PHE HD1 H 1 7.49 0.01 . 3 . . . . . 9 . . . 6165 1 39 . 1 1 9 9 PHE HE1 H 1 7.31 0.01 . 3 . . . . . 9 . . . 6165 1 40 . 1 1 10 10 GLN H H 1 8.44 0.01 . 1 . . . . . 10 . . . 6165 1 41 . 1 1 10 10 GLN HA H 1 4.32 0.01 . 1 . . . . . 10 . . . 6165 1 42 . 1 1 10 10 GLN HB2 H 1 1.95 0.01 . 2 . . . . . 10 . . . 6165 1 43 . 1 1 10 10 GLN HG2 H 1 2.37 0.01 . 2 . . . . . 10 . . . 6165 1 44 . 1 1 11 11 SER H H 1 7.48 0.01 . 1 . . . . . 11 . . . 6165 1 45 . 1 1 11 11 SER HA H 1 4.40 0.01 . 1 . . . . . 11 . . . 6165 1 46 . 1 1 11 11 SER HB2 H 1 3.66 0.01 . 2 . . . . . 11 . . . 6165 1 47 . 1 1 12 12 CYS H H 1 8.01 0.01 . 1 . . . . . 12 . . . 6165 1 48 . 1 1 12 12 CYS HA H 1 3.81 0.01 . 1 . . . . . 12 . . . 6165 1 49 . 1 1 12 12 CYS HB2 H 1 2.53 0.01 . 2 . . . . . 12 . . . 6165 1 50 . 1 1 12 12 CYS HB3 H 1 2.18 0.01 . 2 . . . . . 12 . . . 6165 1 51 . 1 1 13 13 SER H H 1 8.48 0.01 . 1 . . . . . 13 . . . 6165 1 52 . 1 1 13 13 SER HA H 1 3.62 0.01 . 1 . . . . . 13 . . . 6165 1 53 . 1 1 13 13 SER HB2 H 1 3.57 0.01 . 2 . . . . . 13 . . . 6165 1 54 . 1 1 14 14 GLN H H 1 7.26 0.01 . 1 . . . . . 14 . . . 6165 1 55 . 1 1 14 14 GLN HA H 1 3.84 0.01 . 1 . . . . . 14 . . . 6165 1 56 . 1 1 14 14 GLN HB2 H 1 2.19 0.01 . 2 . . . . . 14 . . . 6165 1 57 . 1 1 14 14 GLN HB3 H 1 1.97 0.01 . 2 . . . . . 14 . . . 6165 1 58 . 1 1 14 14 GLN HG2 H 1 2.34 0.01 . 2 . . . . . 14 . . . 6165 1 59 . 1 1 15 15 CYS H H 1 8.26 0.01 . 1 . . . . . 15 . . . 6165 1 60 . 1 1 15 15 CYS HA H 1 3.76 0.01 . 1 . . . . . 15 . . . 6165 1 61 . 1 1 15 15 CYS HB2 H 1 3.22 0.01 . 2 . . . . . 15 . . . 6165 1 62 . 1 1 15 15 CYS HB3 H 1 3.11 0.01 . 2 . . . . . 15 . . . 6165 1 63 . 1 1 16 16 LEU H H 1 8.24 0.01 . 1 . . . . . 16 . . . 6165 1 64 . 1 1 16 16 LEU HA H 1 3.86 0.01 . 1 . . . . . 16 . . . 6165 1 65 . 1 1 16 16 LEU HB2 H 1 1.44 0.01 . 2 . . . . . 16 . . . 6165 1 66 . 1 1 16 16 LEU HB3 H 1 1.35 0.01 . 2 . . . . . 16 . . . 6165 1 67 . 1 1 16 16 LEU HG H 1 1.53 0.01 . 1 . . . . . 16 . . . 6165 1 68 . 1 1 16 16 LEU HD11 H 1 0.54 0.01 . 2 . . . . . 16 . . . 6165 1 69 . 1 1 16 16 LEU HD12 H 1 0.54 0.01 . 2 . . . . . 16 . . . 6165 1 70 . 1 1 16 16 LEU HD13 H 1 0.54 0.01 . 2 . . . . . 16 . . . 6165 1 71 . 1 1 16 16 LEU HD21 H 1 0.46 0.01 . 2 . . . . . 16 . . . 6165 1 72 . 1 1 16 16 LEU HD22 H 1 0.46 0.01 . 2 . . . . . 16 . . . 6165 1 73 . 1 1 16 16 LEU HD23 H 1 0.46 0.01 . 2 . . . . . 16 . . . 6165 1 74 . 1 1 17 17 SER H H 1 7.06 0.01 . 1 . . . . . 17 . . . 6165 1 75 . 1 1 17 17 SER HA H 1 4.36 0.01 . 1 . . . . . 17 . . . 6165 1 76 . 1 1 17 17 SER HB2 H 1 3.77 0.01 . 2 . . . . . 17 . . . 6165 1 77 . 1 1 18 18 ALA H H 1 6.61 0.01 . 1 . . . . . 18 . . . 6165 1 78 . 1 1 18 18 ALA HA H 1 3.87 0.01 . 1 . . . . . 18 . . . 6165 1 79 . 1 1 18 18 ALA HB1 H 1 0.62 0.01 . 1 . . . . . 18 . . . 6165 1 80 . 1 1 18 18 ALA HB2 H 1 0.62 0.01 . 1 . . . . . 18 . . . 6165 1 81 . 1 1 18 18 ALA HB3 H 1 0.62 0.01 . 1 . . . . . 18 . . . 6165 1 82 . 1 1 20 20 PRO HA H 1 4.58 0.01 . 1 . . . . . 20 . . . 6165 1 83 . 1 1 20 20 PRO HB2 H 1 2.38 0.01 . 2 . . . . . 20 . . . 6165 1 84 . 1 1 20 20 PRO HB3 H 1 1.44 0.01 . 2 . . . . . 20 . . . 6165 1 85 . 1 1 20 20 PRO HG2 H 1 2.08 0.01 . 2 . . . . . 20 . . . 6165 1 86 . 1 1 20 20 PRO HG3 H 1 1.99 0.01 . 2 . . . . . 20 . . . 6165 1 87 . 1 1 20 20 PRO HD2 H 1 3.88 0.01 . 2 . . . . . 20 . . . 6165 1 88 . 1 1 20 20 PRO HD3 H 1 3.80 0.01 . 2 . . . . . 20 . . . 6165 1 89 . 1 1 21 21 PHE H H 1 7.67 0.01 . 1 . . . . . 21 . . . 6165 1 90 . 1 1 21 21 PHE HA H 1 4.49 0.01 . 1 . . . . . 21 . . . 6165 1 91 . 1 1 21 21 PHE HB2 H 1 3.32 0.01 . 2 . . . . . 21 . . . 6165 1 92 . 1 1 21 21 PHE HB3 H 1 3.05 0.01 . 2 . . . . . 21 . . . 6165 1 93 . 1 1 21 21 PHE HD1 H 1 7.20 0.01 . 3 . . . . . 21 . . . 6165 1 94 . 1 1 21 21 PHE HE1 H 1 7.36 0.01 . 3 . . . . . 21 . . . 6165 1 95 . 1 1 22 22 VAL H H 1 7.16 0.01 . 1 . . . . . 22 . . . 6165 1 96 . 1 1 22 22 VAL HA H 1 3.89 0.01 . 1 . . . . . 22 . . . 6165 1 97 . 1 1 22 22 VAL HB H 1 2.18 0.01 . 1 . . . . . 22 . . . 6165 1 98 . 1 1 22 22 VAL HG11 H 1 0.93 0.01 . 2 . . . . . 22 . . . 6165 1 99 . 1 1 22 22 VAL HG12 H 1 0.93 0.01 . 2 . . . . . 22 . . . 6165 1 100 . 1 1 22 22 VAL HG13 H 1 0.93 0.01 . 2 . . . . . 22 . . . 6165 1 101 . 1 1 22 22 VAL HG21 H 1 0.78 0.01 . 2 . . . . . 22 . . . 6165 1 102 . 1 1 22 22 VAL HG22 H 1 0.78 0.01 . 2 . . . . . 22 . . . 6165 1 103 . 1 1 22 22 VAL HG23 H 1 0.78 0.01 . 2 . . . . . 22 . . . 6165 1 104 . 1 1 23 23 GLN H H 1 7.47 0.01 . 1 . . . . . 23 . . . 6165 1 105 . 1 1 23 23 GLN HA H 1 4.20 0.01 . 1 . . . . . 23 . . . 6165 1 106 . 1 1 23 23 GLN HB2 H 1 2.15 0.01 . 2 . . . . . 23 . . . 6165 1 107 . 1 1 23 23 GLN HG2 H 1 2.03 0.01 . 2 . . . . . 23 . . . 6165 1 108 . 1 1 24 24 CYS H H 1 7.61 0.01 . 1 . . . . . 24 . . . 6165 1 109 . 1 1 24 24 CYS HA H 1 4.96 0.01 . 1 . . . . . 24 . . . 6165 1 110 . 1 1 24 24 CYS HB2 H 1 3.16 0.01 . 2 . . . . . 24 . . . 6165 1 111 . 1 1 24 24 CYS HB3 H 1 2.35 0.01 . 2 . . . . . 24 . . . 6165 1 112 . 1 1 25 25 GLY H H 1 8.94 0.01 . 1 . . . . . 25 . . . 6165 1 113 . 1 1 25 25 GLY HA2 H 1 3.73 0.01 . 2 . . . . . 25 . . . 6165 1 114 . 1 1 26 26 TRP H H 1 8.49 0.01 . 1 . . . . . 26 . . . 6165 1 115 . 1 1 26 26 TRP HA H 1 5.04 0.01 . 1 . . . . . 26 . . . 6165 1 116 . 1 1 26 26 TRP HB2 H 1 3.04 0.01 . 2 . . . . . 26 . . . 6165 1 117 . 1 1 26 26 TRP HB3 H 1 2.70 0.01 . 2 . . . . . 26 . . . 6165 1 118 . 1 1 26 26 TRP HD1 H 1 7.20 0.01 . 1 . . . . . 26 . . . 6165 1 119 . 1 1 26 26 TRP HE3 H 1 7.16 0.01 . 1 . . . . . 26 . . . 6165 1 120 . 1 1 26 26 TRP HE1 H 1 9.32 0.01 . 1 . . . . . 26 . . . 6165 1 121 . 1 1 26 26 TRP HZ3 H 1 6.50 0.01 . 1 . . . . . 26 . . . 6165 1 122 . 1 1 26 26 TRP HZ2 H 1 7.23 0.01 . 1 . . . . . 26 . . . 6165 1 123 . 1 1 26 26 TRP HH2 H 1 6.82 0.01 . 1 . . . . . 26 . . . 6165 1 124 . 1 1 27 27 CYS H H 1 8.70 0.01 . 1 . . . . . 27 . . . 6165 1 125 . 1 1 27 27 CYS HA H 1 4.92 0.01 . 1 . . . . . 27 . . . 6165 1 126 . 1 1 27 27 CYS HB2 H 1 3.15 0.01 . 2 . . . . . 27 . . . 6165 1 127 . 1 1 27 27 CYS HB3 H 1 2.31 0.01 . 2 . . . . . 27 . . . 6165 1 128 . 1 1 28 28 HIS H H 1 9.01 0.01 . 1 . . . . . 28 . . . 6165 1 129 . 1 1 28 28 HIS HA H 1 4.03 0.01 . 1 . . . . . 28 . . . 6165 1 130 . 1 1 28 28 HIS HB2 H 1 3.63 0.01 . 2 . . . . . 28 . . . 6165 1 131 . 1 1 28 28 HIS HB3 H 1 3.04 0.01 . 2 . . . . . 28 . . . 6165 1 132 . 1 1 29 29 ASP H H 1 8.97 0.01 . 1 . . . . . 29 . . . 6165 1 133 . 1 1 29 29 ASP HA H 1 4.29 0.01 . 1 . . . . . 29 . . . 6165 1 134 . 1 1 29 29 ASP HB2 H 1 2.86 0.01 . 2 . . . . . 29 . . . 6165 1 135 . 1 1 29 29 ASP HB3 H 1 2.10 0.01 . 2 . . . . . 29 . . . 6165 1 136 . 1 1 30 30 LYS H H 1 8.92 0.01 . 1 . . . . . 30 . . . 6165 1 137 . 1 1 30 30 LYS HA H 1 3.97 0.01 . 1 . . . . . 30 . . . 6165 1 138 . 1 1 30 30 LYS HB2 H 1 1.70 0.01 . 2 . . . . . 30 . . . 6165 1 139 . 1 1 30 30 LYS HB3 H 1 1.24 0.01 . 2 . . . . . 30 . . . 6165 1 140 . 1 1 30 30 LYS HG2 H 1 1.41 0.01 . 2 . . . . . 30 . . . 6165 1 141 . 1 1 30 30 LYS HD2 H 1 1.56 0.01 . 2 . . . . . 30 . . . 6165 1 142 . 1 1 30 30 LYS HE2 H 1 2.85 0.01 . 2 . . . . . 30 . . . 6165 1 143 . 1 1 31 31 CYS H H 1 8.92 0.01 . 1 . . . . . 31 . . . 6165 1 144 . 1 1 31 31 CYS HA H 1 5.28 0.01 . 1 . . . . . 31 . . . 6165 1 145 . 1 1 31 31 CYS HB2 H 1 2.95 0.01 . 2 . . . . . 31 . . . 6165 1 146 . 1 1 32 32 VAL H H 1 9.03 0.01 . 1 . . . . . 32 . . . 6165 1 147 . 1 1 32 32 VAL HA H 1 5.04 0.01 . 1 . . . . . 32 . . . 6165 1 148 . 1 1 32 32 VAL HB H 1 2.59 0.01 . 1 . . . . . 32 . . . 6165 1 149 . 1 1 32 32 VAL HG11 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 150 . 1 1 32 32 VAL HG12 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 151 . 1 1 32 32 VAL HG13 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 152 . 1 1 32 32 VAL HG21 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 153 . 1 1 32 32 VAL HG22 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 154 . 1 1 32 32 VAL HG23 H 1 0.77 0.01 . 1 . . . . . 32 . . . 6165 1 155 . 1 1 33 33 ARG H H 1 8.94 0.01 . 1 . . . . . 33 . . . 6165 1 156 . 1 1 33 33 ARG HA H 1 4.97 0.01 . 1 . . . . . 33 . . . 6165 1 157 . 1 1 33 33 ARG HB2 H 1 2.13 0.01 . 2 . . . . . 33 . . . 6165 1 158 . 1 1 33 33 ARG HB3 H 1 1.49 0.01 . 2 . . . . . 33 . . . 6165 1 159 . 1 1 33 33 ARG HG2 H 1 1.78 0.01 . 2 . . . . . 33 . . . 6165 1 160 . 1 1 33 33 ARG HD2 H 1 3.19 0.01 . 2 . . . . . 33 . . . 6165 1 161 . 1 1 33 33 ARG HD3 H 1 3.40 0.01 . 2 . . . . . 33 . . . 6165 1 162 . 1 1 33 33 ARG HH21 H 1 7.75 0.01 . 2 . . . . . 33 . . . 6165 1 163 . 1 1 33 33 ARG HH22 H 1 6.96 0.01 . 2 . . . . . 33 . . . 6165 1 164 . 1 1 34 34 SER H H 1 9.14 0.01 . 1 . . . . . 34 . . . 6165 1 165 . 1 1 35 35 GLU H H 1 9.17 0.01 . 1 . . . . . 35 . . . 6165 1 166 . 1 1 35 35 GLU HA H 1 3.98 0.01 . 1 . . . . . 35 . . . 6165 1 167 . 1 1 35 35 GLU HB2 H 1 1.90 0.01 . 2 . . . . . 35 . . . 6165 1 168 . 1 1 35 35 GLU HG2 H 1 2.24 0.01 . 2 . . . . . 35 . . . 6165 1 169 . 1 1 35 35 GLU HG3 H 1 2.00 0.01 . 2 . . . . . 35 . . . 6165 1 170 . 1 1 36 36 GLU H H 1 7.55 0.01 . 1 . . . . . 36 . . . 6165 1 171 . 1 1 36 36 GLU HA H 1 3.96 0.01 . 1 . . . . . 36 . . . 6165 1 172 . 1 1 36 36 GLU HB2 H 1 2.27 0.01 . 2 . . . . . 36 . . . 6165 1 173 . 1 1 36 36 GLU HG2 H 1 2.17 0.01 . 2 . . . . . 36 . . . 6165 1 174 . 1 1 37 37 CYS H H 1 9.10 0.01 . 1 . . . . . 37 . . . 6165 1 175 . 1 1 37 37 CYS HA H 1 5.04 0.01 . 1 . . . . . 37 . . . 6165 1 176 . 1 1 37 37 CYS HB2 H 1 3.30 0.01 . 2 . . . . . 37 . . . 6165 1 177 . 1 1 37 37 CYS HB3 H 1 2.35 0.01 . 2 . . . . . 37 . . . 6165 1 178 . 1 1 38 38 LEU HA H 1 4.39 0.01 . 1 . . . . . 38 . . . 6165 1 179 . 1 1 38 38 LEU HB2 H 1 1.61 0.01 . 2 . . . . . 38 . . . 6165 1 180 . 1 1 38 38 LEU HB3 H 1 1.51 0.01 . 2 . . . . . 38 . . . 6165 1 181 . 1 1 38 38 LEU HD11 H 1 0.83 0.01 . 2 . . . . . 38 . . . 6165 1 182 . 1 1 38 38 LEU HD12 H 1 0.83 0.01 . 2 . . . . . 38 . . . 6165 1 183 . 1 1 38 38 LEU HD13 H 1 0.83 0.01 . 2 . . . . . 38 . . . 6165 1 184 . 1 1 38 38 LEU HD21 H 1 0.70 0.01 . 2 . . . . . 38 . . . 6165 1 185 . 1 1 38 38 LEU HD22 H 1 0.70 0.01 . 2 . . . . . 38 . . . 6165 1 186 . 1 1 38 38 LEU HD23 H 1 0.70 0.01 . 2 . . . . . 38 . . . 6165 1 187 . 1 1 39 39 SER H H 1 7.68 0.01 . 1 . . . . . 39 . . . 6165 1 188 . 1 1 39 39 SER HA H 1 4.37 0.01 . 1 . . . . . 39 . . . 6165 1 189 . 1 1 39 39 SER HB2 H 1 3.93 0.01 . 2 . . . . . 39 . . . 6165 1 190 . 1 1 39 39 SER HB3 H 1 3.69 0.01 . 2 . . . . . 39 . . . 6165 1 191 . 1 1 40 40 GLY H H 1 8.25 0.01 . 1 . . . . . 40 . . . 6165 1 192 . 1 1 40 40 GLY HA2 H 1 4.07 0.01 . 2 . . . . . 40 . . . 6165 1 193 . 1 1 40 40 GLY HA3 H 1 3.89 0.01 . 2 . . . . . 40 . . . 6165 1 194 . 1 1 41 41 THR H H 1 7.81 0.01 . 1 . . . . . 41 . . . 6165 1 195 . 1 1 41 41 THR HA H 1 4.41 0.01 . 1 . . . . . 41 . . . 6165 1 196 . 1 1 41 41 THR HB H 1 4.37 0.01 . 1 . . . . . 41 . . . 6165 1 197 . 1 1 41 41 THR HG21 H 1 1.09 0.01 . 1 . . . . . 41 . . . 6165 1 198 . 1 1 41 41 THR HG22 H 1 1.09 0.01 . 1 . . . . . 41 . . . 6165 1 199 . 1 1 41 41 THR HG23 H 1 1.09 0.01 . 1 . . . . . 41 . . . 6165 1 200 . 1 1 42 42 TRP H H 1 8.38 0.01 . 1 . . . . . 42 . . . 6165 1 201 . 1 1 42 42 TRP HA H 1 4.75 0.01 . 1 . . . . . 42 . . . 6165 1 202 . 1 1 42 42 TRP HB2 H 1 3.19 0.01 . 2 . . . . . 42 . . . 6165 1 203 . 1 1 42 42 TRP HB3 H 1 3.07 0.01 . 2 . . . . . 42 . . . 6165 1 204 . 1 1 42 42 TRP HD1 H 1 6.56 0.01 . 1 . . . . . 42 . . . 6165 1 205 . 1 1 42 42 TRP HE3 H 1 7.39 0.01 . 1 . . . . . 42 . . . 6165 1 206 . 1 1 42 42 TRP HE1 H 1 9.94 0.01 . 1 . . . . . 42 . . . 6165 1 207 . 1 1 42 42 TRP HZ2 H 1 7.33 0.01 . 1 . . . . . 42 . . . 6165 1 208 . 1 1 42 42 TRP HH2 H 1 6.86 0.01 . 1 . . . . . 42 . . . 6165 1 209 . 1 1 43 43 THR H H 1 7.92 0.01 . 1 . . . . . 43 . . . 6165 1 210 . 1 1 43 43 THR HA H 1 4.60 0.01 . 1 . . . . . 43 . . . 6165 1 211 . 1 1 43 43 THR HB H 1 4.19 0.01 . 1 . . . . . 43 . . . 6165 1 212 . 1 1 43 43 THR HG21 H 1 1.42 0.01 . 1 . . . . . 43 . . . 6165 1 213 . 1 1 43 43 THR HG22 H 1 1.42 0.01 . 1 . . . . . 43 . . . 6165 1 214 . 1 1 43 43 THR HG23 H 1 1.42 0.01 . 1 . . . . . 43 . . . 6165 1 215 . 1 1 44 44 GLN H H 1 8.72 0.01 . 1 . . . . . 44 . . . 6165 1 216 . 1 1 44 44 GLN HA H 1 4.29 0.01 . 1 . . . . . 44 . . . 6165 1 217 . 1 1 44 44 GLN HB2 H 1 2.15 0.01 . 2 . . . . . 44 . . . 6165 1 218 . 1 1 44 44 GLN HB3 H 1 1.59 0.01 . 2 . . . . . 44 . . . 6165 1 219 . 1 1 44 44 GLN HG2 H 1 1.86 0.01 . 2 . . . . . 44 . . . 6165 1 220 . 1 1 44 44 GLN HG3 H 1 1.21 0.01 . 2 . . . . . 44 . . . 6165 1 221 . 1 1 44 44 GLN HE21 H 1 7.56 0.01 . 1 . . . . . 44 . . . 6165 1 222 . 1 1 44 44 GLN HE22 H 1 7.38 0.01 . 1 . . . . . 44 . . . 6165 1 223 . 1 1 45 45 GLN H H 1 8.82 0.01 . 1 . . . . . 45 . . . 6165 1 224 . 1 1 45 45 GLN HA H 1 4.36 0.01 . 1 . . . . . 45 . . . 6165 1 225 . 1 1 45 45 GLN HB2 H 1 2.01 0.01 . 2 . . . . . 45 . . . 6165 1 226 . 1 1 45 45 GLN HB3 H 1 1.78 0.01 . 2 . . . . . 45 . . . 6165 1 227 . 1 1 45 45 GLN HG2 H 1 2.25 0.01 . 2 . . . . . 45 . . . 6165 1 228 . 1 1 46 46 ILE H H 1 7.18 0.01 . 1 . . . . . 46 . . . 6165 1 229 . 1 1 46 46 ILE HA H 1 4.22 0.01 . 1 . . . . . 46 . . . 6165 1 230 . 1 1 46 46 ILE HB H 1 1.66 0.01 . 1 . . . . . 46 . . . 6165 1 231 . 1 1 46 46 ILE HG21 H 1 0.73 0.01 . 1 . . . . . 46 . . . 6165 1 232 . 1 1 46 46 ILE HG22 H 1 0.73 0.01 . 1 . . . . . 46 . . . 6165 1 233 . 1 1 46 46 ILE HG23 H 1 0.73 0.01 . 1 . . . . . 46 . . . 6165 1 234 . 1 1 46 46 ILE HG12 H 1 1.33 0.01 . 2 . . . . . 46 . . . 6165 1 235 . 1 1 46 46 ILE HG13 H 1 0.97 0.01 . 2 . . . . . 46 . . . 6165 1 236 . 1 1 46 46 ILE HD11 H 1 0.76 0.01 . 1 . . . . . 46 . . . 6165 1 237 . 1 1 46 46 ILE HD12 H 1 0.76 0.01 . 1 . . . . . 46 . . . 6165 1 238 . 1 1 46 46 ILE HD13 H 1 0.76 0.01 . 1 . . . . . 46 . . . 6165 1 239 . 1 1 47 47 CYS H H 1 8.14 0.01 . 1 . . . . . 47 . . . 6165 1 240 . 1 1 47 47 CYS HA H 1 4.63 0.01 . 1 . . . . . 47 . . . 6165 1 241 . 1 1 47 47 CYS HB2 H 1 2.81 0.01 . 2 . . . . . 47 . . . 6165 1 242 . 1 1 47 47 CYS HB3 H 1 2.35 0.01 . 2 . . . . . 47 . . . 6165 1 243 . 1 1 48 48 LEU H H 1 8.22 0.01 . 1 . . . . . 48 . . . 6165 1 244 . 1 1 48 48 LEU HA H 1 4.07 0.01 . 1 . . . . . 48 . . . 6165 1 245 . 1 1 48 48 LEU HB2 H 1 1.54 0.01 . 2 . . . . . 48 . . . 6165 1 246 . 1 1 48 48 LEU HG H 1 0.88 0.01 . 1 . . . . . 48 . . . 6165 1 247 . 1 1 48 48 LEU HD11 H 1 0.79 0.01 . 2 . . . . . 48 . . . 6165 1 248 . 1 1 48 48 LEU HD12 H 1 0.79 0.01 . 2 . . . . . 48 . . . 6165 1 249 . 1 1 48 48 LEU HD13 H 1 0.79 0.01 . 2 . . . . . 48 . . . 6165 1 250 . 1 1 48 48 LEU HD21 H 1 0.73 0.01 . 2 . . . . . 48 . . . 6165 1 251 . 1 1 48 48 LEU HD22 H 1 0.73 0.01 . 2 . . . . . 48 . . . 6165 1 252 . 1 1 48 48 LEU HD23 H 1 0.73 0.01 . 2 . . . . . 48 . . . 6165 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6165 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _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 1 '2D NOESY' 1 $sample_1 . 6165 1 2 DQF-COSY 1 $sample_1 . 6165 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_asym_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_asym_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 3JHNHA . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA HA H 1 . 7.2 . . 1.0 . . . . . . . . . . . . . 6165 1 2 3JHNHA . 1 1 4 4 MET H H 1 . . 1 1 4 4 MET HA H 1 . 7.8 . . 1.0 . . . . . . . . . . . . . 6165 1 3 3JHNHA . 1 1 5 5 GLY H H 1 . . 1 1 5 5 GLY HA H 1 . 11.0 . . 1.0 . . . . . . . . . . . . . 6165 1 4 3JHNHA . 1 1 7 7 ARG H H 1 . . 1 1 7 7 ARG HA H 1 . 5.0 . . 1.0 . . . . . . . . . . . . . 6165 1 5 3JHNHA . 1 1 8 8 HIS H H 1 . . 1 1 8 8 HIS HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . . . 6165 1 6 3JHNHA . 1 1 9 9 PHE H H 1 . . 1 1 9 9 PHE HA H 1 . 5.8 . . 1.0 . . . . . . . . . . . . . 6165 1 7 3JHNHA . 1 1 10 10 GLN H H 1 . . 1 1 10 10 GLN HA H 1 . 8.0 . . 1.0 . . . . . . . . . . . . . 6165 1 8 3JHNHA . 1 1 11 11 SER H H 1 . . 1 1 11 11 SER HA H 1 . 7.8 . . 1.0 . . . . . . . . . . . . . 6165 1 9 3JHNHA . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER HA H 1 . 5.4 . . 1.0 . . . . . . . . . . . . . 6165 1 10 3JHNHA . 1 1 14 14 GLN H H 1 . . 1 1 14 14 GLN HA H 1 . 6.3 . . 1.0 . . . . . . . . . . . . . 6165 1 11 3JHNHA . 1 1 15 15 CYS H H 1 . . 1 1 15 15 CYS HA H 1 . 6.3 . . 1.0 . . . . . . . . . . . . . 6165 1 12 3JHNHA . 1 1 16 16 LEU H H 1 . . 1 1 16 16 LEU HA H 1 . 6.6 . . 1.0 . . . . . . . . . . . . . 6165 1 13 3JHNHA . 1 1 17 17 SER H H 1 . . 1 1 17 17 SER HA H 1 . 8.4 . . 1.0 . . . . . . . . . . . . . 6165 1 14 3JHNHA . 1 1 18 18 ALA H H 1 . . 1 1 18 18 ALA HA H 1 . 4.7 . . 1.0 . . . . . . . . . . . . . 6165 1 15 3JHNHA . 1 1 21 21 PHE H H 1 . . 1 1 21 21 PHE HA H 1 . 7.1 . . 1.0 . . . . . . . . . . . . . 6165 1 16 3JHNHA . 1 1 22 22 VAL H H 1 . . 1 1 22 22 VAL HA H 1 . 8.3 . . 1.0 . . . . . . . . . . . . . 6165 1 17 3JHNHA . 1 1 23 23 GLN H H 1 . . 1 1 23 23 GLN HA H 1 . 9.9 . . 1.0 . . . . . . . . . . . . . 6165 1 18 3JHNHA . 1 1 24 24 CYS H H 1 . . 1 1 24 24 CYS HA H 1 . 8.2 . . 1.0 . . . . . . . . . . . . . 6165 1 19 3JHNHA . 1 1 25 25 GLY H H 1 . . 1 1 25 25 GLY HA H 1 . 8.4 . . 1.0 . . . . . . . . . . . . . 6165 1 20 3JHNHA . 1 1 26 26 TRP H H 1 . . 1 1 26 26 TRP HA H 1 . 10.3 . . 1.0 . . . . . . . . . . . . . 6165 1 21 3JHNHA . 1 1 27 27 CYS H H 1 . . 1 1 27 27 CYS HA H 1 . 10.3 . . 1.0 . . . . . . . . . . . . . 6165 1 22 3JHNHA . 1 1 28 28 HIS H H 1 . . 1 1 28 28 HIS HA H 1 . 9.1 . . 1.0 . . . . . . . . . . . . . 6165 1 23 3JHNHA . 1 1 29 29 ASP H H 1 . . 1 1 29 29 ASP HA H 1 . 11.3 . . 1.0 . . . . . . . . . . . . . 6165 1 24 3JHNHA . 1 1 31 31 CYS H H 1 . . 1 1 31 31 CYS HA H 1 . 9.0 . . 1.0 . . . . . . . . . . . . . 6165 1 25 3JHNHA . 1 1 32 32 VAL H H 1 . . 1 1 32 32 VAL HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . . . 6165 1 26 3JHNHA . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG HA H 1 . 8.1 . . 1.0 . . . . . . . . . . . . . 6165 1 27 3JHNHA . 1 1 35 35 GLU H H 1 . . 1 1 35 35 GLU HA H 1 . 5.2 . . 1.0 . . . . . . . . . . . . . 6165 1 28 3JHNHA . 1 1 36 36 GLU H H 1 . . 1 1 36 36 GLU HA H 1 . 7.6 . . 1.0 . . . . . . . . . . . . . 6165 1 29 3JHNHA . 1 1 37 37 CYS H H 1 . . 1 1 37 37 CYS HA H 1 . 8.7 . . 1.0 . . . . . . . . . . . . . 6165 1 30 3JHNHA . 1 1 39 39 SER H H 1 . . 1 1 39 39 SER HA H 1 . 8.7 . . 1.0 . . . . . . . . . . . . . 6165 1 31 3JHNHA . 1 1 40 40 GLY H H 1 . . 1 1 40 40 GLY HA H 1 . 10.6 . . 1.0 . . . . . . . . . . . . . 6165 1 32 3JHNHA . 1 1 41 41 THR H H 1 . . 1 1 41 41 THR HA H 1 . 9.2 . . 1.0 . . . . . . . . . . . . . 6165 1 33 3JHNHA . 1 1 43 43 THR H H 1 . . 1 1 43 43 THR HA H 1 . 9.0 . . 1.0 . . . . . . . . . . . . . 6165 1 34 3JHNHA . 1 1 44 44 GLN H H 1 . . 1 1 44 44 GLN HA H 1 . 11.3 . . 1.0 . . . . . . . . . . . . . 6165 1 35 3JHNHA . 1 1 45 45 GLN H H 1 . . 1 1 45 45 GLN HA H 1 . 10.1 . . 1.0 . . . . . . . . . . . . . 6165 1 36 3JHNHA . 1 1 46 46 ILE H H 1 . . 1 1 46 46 ILE HA H 1 . 9.9 . . 1.0 . . . . . . . . . . . . . 6165 1 37 3JHNHA . 1 1 47 47 CYS H H 1 . . 1 1 47 47 CYS HA H 1 . 9.0 . . 1.0 . . . . . . . . . . . . . 6165 1 38 3JHNHA . 1 1 48 48 LEU H H 1 . . 1 1 48 48 LEU HA H 1 . 7.2 . . 1.0 . . . . . . . . . . . . . 6165 1 stop_ save_