data_7186 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7186 _Entry.Title ; Backbone 1H Chemical Shift Assignments for Magi 5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-21 _Entry.Accession_date 2006-06-22 _Entry.Last_release_date 2006-06-22 _Entry.Original_release_date 2006-06-22 _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 Jennifer Sabo . K. . . 7186 2 Gerardo Corzo . . . . 7186 3 Frank Bosmans . . . . 7186 4 Bert Billen . . . . 7186 5 Elba Villegas . . . . 7186 6 Jan Tygat . . . . 7186 7 Raymond Norton . S. . . 7186 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7186 coupling_constants 1 7186 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 178 7186 'coupling constants' 14 7186 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2006-12-04 . original author 'original release' 7186 1 . . 2008-07-16 . update BMRB 'update entry citation' 7186 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2GX1 'BMRB Entry Tracking System' 7186 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7186 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17148449 _Citation.Full_citation . _Citation.Title ; Solution structure and alanine scan of a spider toxin that affects the activation of mammalian voltage-gated sodium channels ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 7 _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 4643 _Citation.Page_last 4652 _Citation.Year 2007 _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 Gerardo Corzo . . . . 7186 1 2 Jennifer Sabo . K. . . 7186 1 3 Frank Bosmans . . . . 7186 1 4 Bert Billen . . . . 7186 1 5 Elba Villegas . . . . 7186 1 6 Jan Tygat . . . . 7186 1 7 Raymond Norton . S. . . 7186 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Spider toxin' 7186 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Magi_5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Magi_5 _Assembly.Entry_ID 7186 _Assembly.ID 1 _Assembly.Name 'Spider toxin Magi 5' _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 7186 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 'Magi 5 polypeptide' 1 $Magi_5 . . . native . . . . . 7186 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 2 2 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . . . 7186 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 7186 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 26 26 SG . . . . . . . . . . . . 7186 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 2GX1 . . . . . . 7186 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Magi 5' abbreviation 7186 1 'Spider toxin Magi 5' system 7186 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Magi_5 _Entity.Sf_category entity _Entity.Sf_framecode Magi_5 _Entity.Entry_ID 7186 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Magi 5' _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 ; GCKLTFWKCKNKKECCGWNA CALGICMPR ; _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 29 _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 3268.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Magi 5' abbreviation 7186 1 'Magi 5' common 7186 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 . 7186 1 2 2 CYS . 7186 1 3 3 LYS . 7186 1 4 4 LEU . 7186 1 5 5 THR . 7186 1 6 6 PHE . 7186 1 7 7 TRP . 7186 1 8 8 LYS . 7186 1 9 9 CYS . 7186 1 10 10 LYS . 7186 1 11 11 ASN . 7186 1 12 12 LYS . 7186 1 13 13 LYS . 7186 1 14 14 GLU . 7186 1 15 15 CYS . 7186 1 16 16 CYS . 7186 1 17 17 GLY . 7186 1 18 18 TRP . 7186 1 19 19 ASN . 7186 1 20 20 ALA . 7186 1 21 21 CYS . 7186 1 22 22 ALA . 7186 1 23 23 LEU . 7186 1 24 24 GLY . 7186 1 25 25 ILE . 7186 1 26 26 CYS . 7186 1 27 27 MET . 7186 1 28 28 PRO . 7186 1 29 29 ARG . 7186 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 7186 1 . CYS 2 2 7186 1 . LYS 3 3 7186 1 . LEU 4 4 7186 1 . THR 5 5 7186 1 . PHE 6 6 7186 1 . TRP 7 7 7186 1 . LYS 8 8 7186 1 . CYS 9 9 7186 1 . LYS 10 10 7186 1 . ASN 11 11 7186 1 . LYS 12 12 7186 1 . LYS 13 13 7186 1 . GLU 14 14 7186 1 . CYS 15 15 7186 1 . CYS 16 16 7186 1 . GLY 17 17 7186 1 . TRP 18 18 7186 1 . ASN 19 19 7186 1 . ALA 20 20 7186 1 . CYS 21 21 7186 1 . ALA 22 22 7186 1 . LEU 23 23 7186 1 . GLY 24 24 7186 1 . ILE 25 25 7186 1 . CYS 26 26 7186 1 . MET 27 27 7186 1 . PRO 28 28 7186 1 . ARG 29 29 7186 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 7186 _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 $Magi_5 . 223896 . . 'Macrothele gigas' 'Macrothele gigas' . . Eukaryota Metazoa Macrothele gigas . . . . . . . . . . . . . 7186 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 7186 _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 $Magi_5 . 'chemical synthesis' . . . . . . . . . . . . . . . . 7186 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7186 _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 'Magi 5' . . . 1 $Magi_5 . . 2.2 . . mM . . . . 7186 1 2 H2O . . . . . . . 95 . . % . . . . 7186 1 3 D2O . . . . . . . 5 . . % . . . . 7186 1 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 7186 _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 pH 4.5 0.2 pH 7186 1 pressure 1 . atm 7186 1 temperature 278 0.1 K 7186 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 7186 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 3.5 _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7186 1 stop_ save_ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 7186 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 1.3 _Software.DOI . _Software.Details 'Bruker Biospin' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 7186 2 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 7186 _Software.ID 3 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details Bartels loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 7186 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 7186 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 1.0.6 _Software.DOI . _Software.Details Hermann loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 7186 4 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 7186 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.9.3 _Software.DOI . _Software.Details Schwieters loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 7186 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 7186 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 7186 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 7186 _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_1 Bruker DRX . 600 . . . 7186 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 7186 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 7186 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 7186 1 2 '2D 1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 7186 1 3 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 7186 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 7186 _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 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 7186 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 7186 _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 1H-1H TOCSY' 1 $sample_1 . 7186 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 7186 1 3 '2D 1H-1H DQF-COSY' 1 $sample_1 . 7186 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 HA3 H 1 3.90 0.02 . 1 . . . . . . . . . 7186 1 2 . 1 1 2 2 CYS H H 1 8.58 0.02 . 1 . . . . . . . . . 7186 1 3 . 1 1 2 2 CYS HA H 1 4.87 0.02 . 1 . . . . . . . . . 7186 1 4 . 1 1 2 2 CYS HB3 H 1 3.06 0.02 . 1 . . . . . . . . . 7186 1 5 . 1 1 3 3 LYS H H 1 9.27 0.02 . 1 . . . . . . . . . 7186 1 6 . 1 1 3 3 LYS HA H 1 4.30 0.02 . 1 . . . . . . . . . 7186 1 7 . 1 1 3 3 LYS HB2 H 1 1.91 0.02 . 2 . . . . . . . . . 7186 1 8 . 1 1 3 3 LYS HB3 H 1 2.02 0.02 . 2 . . . . . . . . . 7186 1 9 . 1 1 3 3 LYS HG2 H 1 1.57 0.02 . 2 . . . . . . . . . 7186 1 10 . 1 1 3 3 LYS HG3 H 1 1.74 0.02 . 2 . . . . . . . . . 7186 1 11 . 1 1 3 3 LYS HD3 H 1 1.99 0.02 . 1 . . . . . . . . . 7186 1 12 . 1 1 3 3 LYS HE3 H 1 3.13 0.02 . 1 . . . . . . . . . 7186 1 13 . 1 1 4 4 LEU H H 1 6.01 0.02 . 1 . . . . . . . . . 7186 1 14 . 1 1 4 4 LEU HA H 1 3.89 0.02 . 1 . . . . . . . . . 7186 1 15 . 1 1 4 4 LEU HB2 H 1 0.45 0.02 . 2 . . . . . . . . . 7186 1 16 . 1 1 4 4 LEU HB3 H 1 1.35 0.02 . 2 . . . . . . . . . 7186 1 17 . 1 1 4 4 LEU HG H 1 0.88 0.02 . 1 . . . . . . . . . 7186 1 18 . 1 1 4 4 LEU HD11 H 1 0.64 0.02 . 1 . . . . . . . . . 7186 1 19 . 1 1 4 4 LEU HD12 H 1 0.64 0.02 . 1 . . . . . . . . . 7186 1 20 . 1 1 4 4 LEU HD13 H 1 0.64 0.02 . 1 . . . . . . . . . 7186 1 21 . 1 1 4 4 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . . 7186 1 22 . 1 1 4 4 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . . 7186 1 23 . 1 1 4 4 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . . 7186 1 24 . 1 1 5 5 THR H H 1 7.40 0.02 . 1 . . . . . . . . . 7186 1 25 . 1 1 5 5 THR HA H 1 3.36 0.02 . 1 . . . . . . . . . 7186 1 26 . 1 1 5 5 THR HB H 1 3.48 0.02 . 1 . . . . . . . . . 7186 1 27 . 1 1 5 5 THR HG1 H 1 5.56 0.02 . 1 . . . . . . . . . 7186 1 28 . 1 1 5 5 THR HG21 H 1 0.36 0.02 . 1 . . . . . . . . . 7186 1 29 . 1 1 5 5 THR HG22 H 1 0.36 0.02 . 1 . . . . . . . . . 7186 1 30 . 1 1 5 5 THR HG23 H 1 0.36 0.02 . 1 . . . . . . . . . 7186 1 31 . 1 1 6 6 PHE H H 1 9.60 0.02 . 1 . . . . . . . . . 7186 1 32 . 1 1 6 6 PHE HA H 1 4.22 0.02 . 1 . . . . . . . . . 7186 1 33 . 1 1 6 6 PHE HB2 H 1 3.46 0.02 . 2 . . . . . . . . . 7186 1 34 . 1 1 6 6 PHE HB3 H 1 3.76 0.02 . 2 . . . . . . . . . 7186 1 35 . 1 1 6 6 PHE HD1 H 1 7.31 0.02 . 1 . . . . . . . . . 7186 1 36 . 1 1 6 6 PHE HE1 H 1 7.40 0.02 . 1 . . . . . . . . . 7186 1 37 . 1 1 6 6 PHE HZ H 1 7.33 0.02 . 1 . . . . . . . . . 7186 1 38 . 1 1 7 7 TRP H H 1 8.46 0.02 . 1 . . . . . . . . . 7186 1 39 . 1 1 7 7 TRP HA H 1 4.73 0.02 . 1 . . . . . . . . . 7186 1 40 . 1 1 7 7 TRP HB2 H 1 3.35 0.02 . 2 . . . . . . . . . 7186 1 41 . 1 1 7 7 TRP HB3 H 1 3.56 0.02 . 2 . . . . . . . . . 7186 1 42 . 1 1 7 7 TRP HD1 H 1 7.29 0.02 . 1 . . . . . . . . . 7186 1 43 . 1 1 7 7 TRP HE1 H 1 10.59 0.02 . 1 . . . . . . . . . 7186 1 44 . 1 1 7 7 TRP HE3 H 1 7.71 0.02 . 1 . . . . . . . . . 7186 1 45 . 1 1 7 7 TRP HZ2 H 1 7.63 0.02 . 1 . . . . . . . . . 7186 1 46 . 1 1 7 7 TRP HZ3 H 1 7.31 0.02 . 1 . . . . . . . . . 7186 1 47 . 1 1 7 7 TRP HH2 H 1 7.34 0.02 . 1 . . . . . . . . . 7186 1 48 . 1 1 8 8 LYS H H 1 8.37 0.02 . 1 . . . . . . . . . 7186 1 49 . 1 1 8 8 LYS HA H 1 4.97 0.02 . 1 . . . . . . . . . 7186 1 50 . 1 1 8 8 LYS HB2 H 1 1.76 0.02 . 2 . . . . . . . . . 7186 1 51 . 1 1 8 8 LYS HB3 H 1 1.87 0.02 . 2 . . . . . . . . . 7186 1 52 . 1 1 8 8 LYS HG3 H 1 1.48 0.02 . 1 . . . . . . . . . 7186 1 53 . 1 1 8 8 LYS HD3 H 1 1.66 0.02 . 1 . . . . . . . . . 7186 1 54 . 1 1 8 8 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . . 7186 1 55 . 1 1 9 9 CYS H H 1 8.59 0.02 . 1 . . . . . . . . . 7186 1 56 . 1 1 9 9 CYS HA H 1 4.97 0.02 . 1 . . . . . . . . . 7186 1 57 . 1 1 9 9 CYS HB3 H 1 3.08 0.02 . 1 . . . . . . . . . 7186 1 58 . 1 1 10 10 LYS H H 1 9.39 0.02 . 1 . . . . . . . . . 7186 1 59 . 1 1 10 10 LYS HA H 1 4.40 0.02 . 1 . . . . . . . . . 7186 1 60 . 1 1 10 10 LYS HB2 H 1 1.76 0.02 . 2 . . . . . . . . . 7186 1 61 . 1 1 10 10 LYS HB3 H 1 1.81 0.02 . 2 . . . . . . . . . 7186 1 62 . 1 1 10 10 LYS HG2 H 1 1.43 0.02 . 2 . . . . . . . . . 7186 1 63 . 1 1 10 10 LYS HG3 H 1 1.50 0.02 . 2 . . . . . . . . . 7186 1 64 . 1 1 10 10 LYS HD3 H 1 1.56 0.02 . 1 . . . . . . . . . 7186 1 65 . 1 1 10 10 LYS HE3 H 1 2.99 0.02 . 2 . . . . . . . . . 7186 1 66 . 1 1 11 11 ASN H H 1 7.64 0.02 . 1 . . . . . . . . . 7186 1 67 . 1 1 11 11 ASN HA H 1 4.70 0.02 . 1 . . . . . . . . . 7186 1 68 . 1 1 11 11 ASN HB3 H 1 2.90 0.02 . 1 . . . . . . . . . 7186 1 69 . 1 1 11 11 ASN HD21 H 1 7.83 0.02 . 1 . . . . . . . . . 7186 1 70 . 1 1 11 11 ASN HD22 H 1 6.86 0.02 . 1 . . . . . . . . . 7186 1 71 . 1 1 12 12 LYS H H 1 9.03 0.02 . 1 . . . . . . . . . 7186 1 72 . 1 1 12 12 LYS HA H 1 3.94 0.02 . 1 . . . . . . . . . 7186 1 73 . 1 1 12 12 LYS HB2 H 1 1.75 0.02 . 2 . . . . . . . . . 7186 1 74 . 1 1 12 12 LYS HB3 H 1 2.18 0.02 . 2 . . . . . . . . . 7186 1 75 . 1 1 12 12 LYS HG3 H 1 1.54 0.02 . 1 . . . . . . . . . 7186 1 76 . 1 1 12 12 LYS HD3 H 1 1.40 0.02 . 1 . . . . . . . . . 7186 1 77 . 1 1 12 12 LYS HE3 H 1 2.88 0.02 . 1 . . . . . . . . . 7186 1 78 . 1 1 13 13 LYS H H 1 8.40 0.02 . 1 . . . . . . . . . 7186 1 79 . 1 1 13 13 LYS HA H 1 3.97 0.02 . 1 . . . . . . . . . 7186 1 80 . 1 1 13 13 LYS HB3 H 1 1.76 0.02 . 1 . . . . . . . . . 7186 1 81 . 1 1 13 13 LYS HG3 H 1 1.34 0.02 . 1 . . . . . . . . . 7186 1 82 . 1 1 13 13 LYS HD3 H 1 1.55 0.02 . 1 . . . . . . . . . 7186 1 83 . 1 1 13 13 LYS HE3 H 1 2.82 0.02 . 1 . . . . . . . . . 7186 1 84 . 1 1 14 14 GLU H H 1 7.58 0.02 . 1 . . . . . . . . . 7186 1 85 . 1 1 14 14 GLU HA H 1 4.21 0.02 . 1 . . . . . . . . . 7186 1 86 . 1 1 14 14 GLU HB3 H 1 2.31 0.02 . 1 . . . . . . . . . 7186 1 87 . 1 1 14 14 GLU HG2 H 1 2.13 0.02 . 2 . . . . . . . . . 7186 1 88 . 1 1 14 14 GLU HG3 H 1 2.44 0.02 . 2 . . . . . . . . . 7186 1 89 . 1 1 15 15 CYS H H 1 7.93 0.02 . 1 . . . . . . . . . 7186 1 90 . 1 1 15 15 CYS HA H 1 4.85 0.02 . 1 . . . . . . . . . 7186 1 91 . 1 1 15 15 CYS HB2 H 1 2.96 0.02 . 2 . . . . . . . . . 7186 1 92 . 1 1 15 15 CYS HB3 H 1 3.10 0.02 . 2 . . . . . . . . . 7186 1 93 . 1 1 16 16 CYS H H 1 9.48 0.02 . 1 . . . . . . . . . 7186 1 94 . 1 1 16 16 CYS HA H 1 4.50 0.02 . 1 . . . . . . . . . 7186 1 95 . 1 1 16 16 CYS HB2 H 1 2.44 0.02 . 2 . . . . . . . . . 7186 1 96 . 1 1 16 16 CYS HB3 H 1 3.07 0.02 . 2 . . . . . . . . . 7186 1 97 . 1 1 17 17 GLY H H 1 8.95 0.02 . 1 . . . . . . . . . 7186 1 98 . 1 1 17 17 GLY HA2 H 1 3.54 0.02 . 2 . . . . . . . . . 7186 1 99 . 1 1 17 17 GLY HA3 H 1 3.75 0.02 . 2 . . . . . . . . . 7186 1 100 . 1 1 18 18 TRP H H 1 8.72 0.02 . 1 . . . . . . . . . 7186 1 101 . 1 1 18 18 TRP HA H 1 4.77 0.02 . 1 . . . . . . . . . 7186 1 102 . 1 1 18 18 TRP HB2 H 1 3.22 0.02 . 2 . . . . . . . . . 7186 1 103 . 1 1 18 18 TRP HB3 H 1 3.38 0.02 . 2 . . . . . . . . . 7186 1 104 . 1 1 18 18 TRP HD1 H 1 7.24 0.02 . 1 . . . . . . . . . 7186 1 105 . 1 1 18 18 TRP HE1 H 1 10.18 0.02 . 1 . . . . . . . . . 7186 1 106 . 1 1 18 18 TRP HE3 H 1 7.62 0.02 . 1 . . . . . . . . . 7186 1 107 . 1 1 18 18 TRP HZ2 H 1 7.50 0.02 . 1 . . . . . . . . . 7186 1 108 . 1 1 18 18 TRP HZ3 H 1 7.15 0.02 . 1 . . . . . . . . . 7186 1 109 . 1 1 18 18 TRP HH2 H 1 7.23 0.02 . 1 . . . . . . . . . 7186 1 110 . 1 1 19 19 ASN H H 1 7.03 0.02 . 1 . . . . . . . . . 7186 1 111 . 1 1 19 19 ASN HA H 1 4.56 0.02 . 1 . . . . . . . . . 7186 1 112 . 1 1 19 19 ASN HB2 H 1 2.46 0.02 . 2 . . . . . . . . . 7186 1 113 . 1 1 19 19 ASN HB3 H 1 2.79 0.02 . 2 . . . . . . . . . 7186 1 114 . 1 1 19 19 ASN HD21 H 1 7.28 0.02 . 1 . . . . . . . . . 7186 1 115 . 1 1 19 19 ASN HD22 H 1 6.65 0.02 . 1 . . . . . . . . . 7186 1 116 . 1 1 20 20 ALA H H 1 8.44 0.02 . 1 . . . . . . . . . 7186 1 117 . 1 1 20 20 ALA HA H 1 4.18 0.02 . 1 . . . . . . . . . 7186 1 118 . 1 1 20 20 ALA HB1 H 1 1.34 0.02 . 1 . . . . . . . . . 7186 1 119 . 1 1 20 20 ALA HB2 H 1 1.34 0.02 . 1 . . . . . . . . . 7186 1 120 . 1 1 20 20 ALA HB3 H 1 1.34 0.02 . 1 . . . . . . . . . 7186 1 121 . 1 1 21 21 CYS H H 1 8.33 0.02 . 1 . . . . . . . . . 7186 1 122 . 1 1 21 21 CYS HA H 1 5.04 0.02 . 1 . . . . . . . . . 7186 1 123 . 1 1 21 21 CYS HB2 H 1 2.47 0.02 . 2 . . . . . . . . . 7186 1 124 . 1 1 21 21 CYS HB3 H 1 2.74 0.02 . 2 . . . . . . . . . 7186 1 125 . 1 1 22 22 ALA H H 1 9.01 0.02 . 1 . . . . . . . . . 7186 1 126 . 1 1 22 22 ALA HA H 1 4.70 0.02 . 1 . . . . . . . . . 7186 1 127 . 1 1 22 22 ALA HB1 H 1 1.31 0.02 . 1 . . . . . . . . . 7186 1 128 . 1 1 22 22 ALA HB2 H 1 1.31 0.02 . 1 . . . . . . . . . 7186 1 129 . 1 1 22 22 ALA HB3 H 1 1.31 0.02 . 1 . . . . . . . . . 7186 1 130 . 1 1 23 23 LEU H H 1 9.35 0.02 . 1 . . . . . . . . . 7186 1 131 . 1 1 23 23 LEU HA H 1 3.98 0.02 . 1 . . . . . . . . . 7186 1 132 . 1 1 23 23 LEU HB2 H 1 1.62 0.02 . 2 . . . . . . . . . 7186 1 133 . 1 1 23 23 LEU HB3 H 1 1.97 0.02 . 2 . . . . . . . . . 7186 1 134 . 1 1 23 23 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . . 7186 1 135 . 1 1 23 23 LEU HD11 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 136 . 1 1 23 23 LEU HD12 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 137 . 1 1 23 23 LEU HD13 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 138 . 1 1 23 23 LEU HD21 H 1 0.95 0.02 . 1 . . . . . . . . . 7186 1 139 . 1 1 23 23 LEU HD22 H 1 0.95 0.02 . 1 . . . . . . . . . 7186 1 140 . 1 1 23 23 LEU HD23 H 1 0.95 0.02 . 1 . . . . . . . . . 7186 1 141 . 1 1 24 24 GLY H H 1 8.31 0.02 . 1 . . . . . . . . . 7186 1 142 . 1 1 24 24 GLY HA2 H 1 3.91 0.02 . 2 . . . . . . . . . 7186 1 143 . 1 1 24 24 GLY HA3 H 1 4.11 0.02 . 2 . . . . . . . . . 7186 1 144 . 1 1 25 25 ILE H H 1 7.67 0.02 . 1 . . . . . . . . . 7186 1 145 . 1 1 25 25 ILE HA H 1 5.08 0.02 . 1 . . . . . . . . . 7186 1 146 . 1 1 25 25 ILE HB H 1 1.69 0.02 . 1 . . . . . . . . . 7186 1 147 . 1 1 25 25 ILE HG12 H 1 1.16 0.02 . 1 . . . . . . . . . 7186 1 148 . 1 1 25 25 ILE HG13 H 1 1.48 0.02 . 1 . . . . . . . . . 7186 1 149 . 1 1 25 25 ILE HG21 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 150 . 1 1 25 25 ILE HG22 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 151 . 1 1 25 25 ILE HG23 H 1 0.90 0.02 . 1 . . . . . . . . . 7186 1 152 . 1 1 25 25 ILE HD11 H 1 0.92 0.02 . 1 . . . . . . . . . 7186 1 153 . 1 1 25 25 ILE HD12 H 1 0.92 0.02 . 1 . . . . . . . . . 7186 1 154 . 1 1 25 25 ILE HD13 H 1 0.92 0.02 . 1 . . . . . . . . . 7186 1 155 . 1 1 26 26 CYS H H 1 8.71 0.02 . 1 . . . . . . . . . 7186 1 156 . 1 1 26 26 CYS HA H 1 5.28 0.02 . 1 . . . . . . . . . 7186 1 157 . 1 1 26 26 CYS HB2 H 1 2.83 0.02 . 2 . . . . . . . . . 7186 1 158 . 1 1 26 26 CYS HB3 H 1 3.08 0.02 . 2 . . . . . . . . . 7186 1 159 . 1 1 27 27 MET H H 1 9.42 0.02 . 1 . . . . . . . . . 7186 1 160 . 1 1 27 27 MET HA H 1 5.12 0.02 . 1 . . . . . . . . . 7186 1 161 . 1 1 27 27 MET HB2 H 1 1.93 0.02 . 2 . . . . . . . . . 7186 1 162 . 1 1 27 27 MET HB3 H 1 2.13 0.02 . 2 . . . . . . . . . 7186 1 163 . 1 1 27 27 MET HG2 H 1 2.65 0.02 . 2 . . . . . . . . . 7186 1 164 . 1 1 27 27 MET HG3 H 1 2.74 0.02 . 2 . . . . . . . . . 7186 1 165 . 1 1 28 28 PRO HA H 1 4.48 0.02 . 1 . . . . . . . . . 7186 1 166 . 1 1 28 28 PRO HB2 H 1 2.20 0.02 . 2 . . . . . . . . . 7186 1 167 . 1 1 28 28 PRO HB3 H 1 2.25 0.02 . 2 . . . . . . . . . 7186 1 168 . 1 1 28 28 PRO HG2 H 1 1.95 0.02 . 2 . . . . . . . . . 7186 1 169 . 1 1 28 28 PRO HG3 H 1 2.11 0.02 . 2 . . . . . . . . . 7186 1 170 . 1 1 28 28 PRO HD2 H 1 3.48 0.02 . 2 . . . . . . . . . 7186 1 171 . 1 1 28 28 PRO HD3 H 1 3.71 0.02 . 2 . . . . . . . . . 7186 1 172 . 1 1 29 29 ARG H H 1 8.03 0.02 . 1 . . . . . . . . . 7186 1 173 . 1 1 29 29 ARG HA H 1 4.07 0.02 . 1 . . . . . . . . . 7186 1 174 . 1 1 29 29 ARG HB2 H 1 1.71 0.02 . 2 . . . . . . . . . 7186 1 175 . 1 1 29 29 ARG HB3 H 1 1.79 0.02 . 2 . . . . . . . . . 7186 1 176 . 1 1 29 29 ARG HG3 H 1 1.60 0.02 . 1 . . . . . . . . . 7186 1 177 . 1 1 29 29 ARG HD3 H 1 3.13 0.02 . 1 . . . . . . . . . 7186 1 178 . 1 1 29 29 ARG HE H 1 7.17 0.02 . 1 . . . . . . . . . 7186 1 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_set_1 _Coupling_constant_list.Entry_ID 7186 _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 600 _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 1H-1H TOCSY' 1 $sample_1 . 7186 1 2 '2D 1H-1H NOESY' 1 $sample_1 . 7186 1 3 '2D 1H-1H DQF-COSY' 1 $sample_1 . 7186 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 6 6 PHE H H 1 . . 1 1 6 6 PHE HA H 1 . 6.8 . . 0.1 . . . . . . . . . . . . . 7186 1 2 3JHNHA . 1 1 7 7 TRP H H 1 . . 1 1 7 7 TRP HA H 1 . 7.5 . . 0.1 . . . . . . . . . . . . . 7186 1 3 3JHNHA . 1 1 10 10 LYS H H 1 . . 1 1 10 10 LYS HA H 1 . 7.5 . . 0.1 . . . . . . . . . . . . . 7186 1 4 3JHNHA . 1 1 11 11 ASN H H 1 . . 1 1 11 11 ASN HA H 1 . 6.6 . . 0.1 . . . . . . . . . . . . . 7186 1 5 3JHNHA . 1 1 12 12 LYS H H 1 . . 1 1 12 12 LYS HA H 1 . 6.1 . . 0.1 . . . . . . . . . . . . . 7186 1 6 3JHNHA . 1 1 15 15 CYS H H 1 . . 1 1 15 15 CYS HA H 1 . 7.5 . . 0.1 . . . . . . . . . . . . . 7186 1 7 3JHNHA . 1 1 18 18 TRP H H 1 . . 1 1 18 18 TRP HA H 1 . 7.3 . . 0.1 . . . . . . . . . . . . . 7186 1 8 3JHNHA . 1 1 21 21 CYS H H 1 . . 1 1 21 21 CYS HA H 1 . 10.3 . . 0.1 . . . . . . . . . . . . . 7186 1 9 3JHNHA . 1 1 22 22 ALA H H 1 . . 1 1 22 22 ALA HA H 1 . 9.3 . . 0.1 . . . . . . . . . . . . . 7186 1 10 3JHNHA . 1 1 23 23 LEU H H 1 . . 1 1 23 23 LEU HA H 1 . 7.6 . . 0.1 . . . . . . . . . . . . . 7186 1 11 3JHNHA . 1 1 25 25 ILE H H 1 . . 1 1 25 25 ILE HA H 1 . 9.0 . . 0.1 . . . . . . . . . . . . . 7186 1 12 3JHNHA . 1 1 26 26 CYS H H 1 . . 1 1 26 26 CYS HA H 1 . 7.2 . . 0.1 . . . . . . . . . . . . . 7186 1 13 3JHNHA . 1 1 27 27 MET H H 1 . . 1 1 27 27 MET HA H 1 . 8.4 . . 0.1 . . . . . . . . . . . . . 7186 1 14 3JHNHA . 1 1 29 29 ARG H H 1 . . 1 1 29 29 ARG HA H 1 . 7.1 . . 0.1 . . . . . . . . . . . . . 7186 1 stop_ save_