data_6347 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6347 _Entry.Title ; Evidence for domain-specific recognition of SK and Kv channels by MTX and HsTx1 scorpion toxins ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-10-11 _Entry.Accession_date 2004-10-11 _Entry.Last_release_date 2004-10-11 _Entry.Original_release_date 2004-10-11 _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 I. Regaya . . . . 6347 2 C. Beeton . . . . 6347 3 G. Ferrat . . . . 6347 4 N. Andreotti . . . . 6347 5 G. Chandy . K. . . 6347 6 H. Darbon . . . . 6347 7 M. 'De Waard' . . . . 6347 8 J. Sabatier . M. . . 6347 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6347 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 158 6347 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 . . 2004-10-29 . original BMRB . 6347 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1WPD 'BMRB Entry Tracking System' 6347 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6347 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15498765 _Citation.Full_citation . _Citation.Title ; Evidence for domain-specific recognition of SK and Kv channels by MTX and HsTx1 scorpion toxins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 279 _Citation.Journal_issue 53 _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 55690 _Citation.Page_last 55696 _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 I. Regaya . . . . 6347 1 2 C. Beeton . . . . 6347 1 3 G. Ferrat . . . . 6347 1 4 N. Andreotti . . . . 6347 1 5 H. Darbon . . . . 6347 1 6 M. 'De Waard' . . . . 6347 1 7 J. Sabatier . M. . . 6347 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Neurotoxin 6347 1 chimera 6347 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MTx-HsTx1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MTx-HsTx1 _Assembly.Entry_ID 6347 _Assembly.ID 1 _Assembly.Name MTx-HsTx1 _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 6347 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 MTx-HsTx1 1 $MTx-HsTx1 . . . native . . . . . 6347 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 3 3 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 6347 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 6347 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 31 31 SG . . . . . . . . . . . . 6347 1 4 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 6347 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 1WPD . . . . . . 6347 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID MTx-HsTx1 abbreviation 6347 1 MTx-HsTx1 system 6347 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MTx-HsTx1 _Entity.Sf_category entity _Entity.Sf_framecode MTx-HsTx1 _Entity.Entry_ID 6347 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MTx-HsTx1 _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 ; VSCTGSKDCYAPCRKQTGCP YGKCMNRKCKCNRC ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 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 1WPD . 'Evidence For Domain-Specific Recognition Of Sk And Kv Channels By Mtx And Hstx1 Scorpion Toxins' . . . . . 100.00 34 100.00 100.00 2.15e-10 . . . . 6347 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID MTx-HsTx1 abbreviation 6347 1 MTx-HsTx1 common 6347 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 . VAL . 6347 1 2 . SER . 6347 1 3 . CYS . 6347 1 4 . THR . 6347 1 5 . GLY . 6347 1 6 . SER . 6347 1 7 . LYS . 6347 1 8 . ASP . 6347 1 9 . CYS . 6347 1 10 . TYR . 6347 1 11 . ALA . 6347 1 12 . PRO . 6347 1 13 . CYS . 6347 1 14 . ARG . 6347 1 15 . LYS . 6347 1 16 . GLN . 6347 1 17 . THR . 6347 1 18 . GLY . 6347 1 19 . CYS . 6347 1 20 . PRO . 6347 1 21 . TYR . 6347 1 22 . GLY . 6347 1 23 . LYS . 6347 1 24 . CYS . 6347 1 25 . MET . 6347 1 26 . ASN . 6347 1 27 . ARG . 6347 1 28 . LYS . 6347 1 29 . CYS . 6347 1 30 . LYS . 6347 1 31 . CYS . 6347 1 32 . ASN . 6347 1 33 . ARG . 6347 1 34 . CYS . 6347 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 . VAL 1 1 6347 1 . SER 2 2 6347 1 . CYS 3 3 6347 1 . THR 4 4 6347 1 . GLY 5 5 6347 1 . SER 6 6 6347 1 . LYS 7 7 6347 1 . ASP 8 8 6347 1 . CYS 9 9 6347 1 . TYR 10 10 6347 1 . ALA 11 11 6347 1 . PRO 12 12 6347 1 . CYS 13 13 6347 1 . ARG 14 14 6347 1 . LYS 15 15 6347 1 . GLN 16 16 6347 1 . THR 17 17 6347 1 . GLY 18 18 6347 1 . CYS 19 19 6347 1 . PRO 20 20 6347 1 . TYR 21 21 6347 1 . GLY 22 22 6347 1 . LYS 23 23 6347 1 . CYS 24 24 6347 1 . MET 25 25 6347 1 . ASN 26 26 6347 1 . ARG 27 27 6347 1 . LYS 28 28 6347 1 . CYS 29 29 6347 1 . LYS 30 30 6347 1 . CYS 31 31 6347 1 . ASN 32 32 6347 1 . ARG 33 33 6347 1 . CYS 34 34 6347 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 6347 _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 $MTx-HsTx1 . 118530 . . 'Heterometrus spinifer' 'Asian forest scorpions' . . Eukaryota Metazoa Heterometrus spinifer . . . . . . . . . . . . . 6347 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 6347 _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 $MTx-HsTx1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 6347 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6347 _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 MTx-HsTx1 . . . 1 $MTx-HsTx1 . . . . . mM . . . . 6347 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 6347 _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 3 0 n/a 6347 1 temperature 300 0 K 6347 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6347 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6347 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6347 _Software.ID 2 _Software.Type . _Software.Name XEASY _Software.Version 1.3.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6347 2 stop_ save_ save_DIANA _Software.Sf_category software _Software.Sf_framecode DIANA _Software.Entry_ID 6347 _Software.ID 3 _Software.Type . _Software.Name DIANA _Software.Version 2.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6347 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6347 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6347 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 6347 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 6347 _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 DMX . 500 . . . 6347 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 6347 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6347 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6347 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6347 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 6347 _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 . 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel . . 6347 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 6347 _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 DQF-COSY 1 $sample_1 . 6347 1 2 '2D TOCSY' 1 $sample_1 . 6347 1 3 '2D NOESY' 1 $sample_1 . 6347 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 VAL HA H 1 3.681 0.003 . . . . . . . . . . . 6347 1 2 . 1 1 1 1 VAL HB H 1 1.949 0.002 . . . . . . . . . . . 6347 1 3 . 1 1 1 1 VAL HG11 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 4 . 1 1 1 1 VAL HG12 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 5 . 1 1 1 1 VAL HG13 H 1 0.916 0.001 . . . . . . . . . . . 6347 1 6 . 1 1 2 2 SER H H 1 8.721 0.000 . . . . . . . . . . . 6347 1 7 . 1 1 2 2 SER HA H 1 4.928 0.000 . . . . . . . . . . . 6347 1 8 . 1 1 2 2 SER HB2 H 1 3.808 0.000 . . . . . . . . . . . 6347 1 9 . 1 1 3 3 CYS H H 1 7.712 0.000 . . . . . . . . . . . 6347 1 10 . 1 1 3 3 CYS HA H 1 4.736 0.002 . . . . . . . . . . . 6347 1 11 . 1 1 3 3 CYS HB2 H 1 3.123 0.002 . . . . . . . . . . . 6347 1 12 . 1 1 3 3 CYS HB3 H 1 2.872 0.026 . . . . . . . . . . . 6347 1 13 . 1 1 4 4 THR H H 1 9.031 0.001 . . . . . . . . . . . 6347 1 14 . 1 1 4 4 THR HA H 1 4.173 0.086 . . . . . . . . . . . 6347 1 15 . 1 1 4 4 THR HB H 1 4.203 0.092 . . . . . . . . . . . 6347 1 16 . 1 1 4 4 THR HG21 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 17 . 1 1 4 4 THR HG22 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 18 . 1 1 4 4 THR HG23 H 1 1.051 0.008 . . . . . . . . . . . 6347 1 19 . 1 1 5 5 GLY H H 1 7.769 0.000 . . . . . . . . . . . 6347 1 20 . 1 1 5 5 GLY HA2 H 1 4.324 0.000 . . . . . . . . . . . 6347 1 21 . 1 1 5 5 GLY HA3 H 1 3.858 0.001 . . . . . . . . . . . 6347 1 22 . 1 1 6 6 SER H H 1 8.993 0.001 . . . . . . . . . . . 6347 1 23 . 1 1 6 6 SER HA H 1 4.046 0.000 . . . . . . . . . . . 6347 1 24 . 1 1 6 6 SER HB2 H 1 3.896 0.001 . . . . . . . . . . . 6347 1 25 . 1 1 6 6 SER HB3 H 1 3.749 0.001 . . . . . . . . . . . 6347 1 26 . 1 1 7 7 LYS H H 1 8.594 0.020 . . . . . . . . . . . 6347 1 27 . 1 1 7 7 LYS HB2 H 1 1.568 0.000 . . . . . . . . . . . 6347 1 28 . 1 1 7 7 LYS HG2 H 1 1.494 0.000 . . . . . . . . . . . 6347 1 29 . 1 1 7 7 LYS HD2 H 1 1.171 0.000 . . . . . . . . . . . 6347 1 30 . 1 1 7 7 LYS HE2 H 1 2.935 0.001 . . . . . . . . . . . 6347 1 31 . 1 1 7 7 LYS HZ1 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 32 . 1 1 7 7 LYS HZ2 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 33 . 1 1 7 7 LYS HZ3 H 1 7.335 0.000 . . . . . . . . . . . 6347 1 34 . 1 1 8 8 ASP H H 1 7.336 0.001 . . . . . . . . . . . 6347 1 35 . 1 1 8 8 ASP HA H 1 4.271 0.001 . . . . . . . . . . . 6347 1 36 . 1 1 8 8 ASP HB2 H 1 2.796 0.002 . . . . . . . . . . . 6347 1 37 . 1 1 9 9 CYS H H 1 7.825 0.001 . . . . . . . . . . . 6347 1 38 . 1 1 9 9 CYS HA H 1 4.619 0.009 . . . . . . . . . . . 6347 1 39 . 1 1 9 9 CYS HB2 H 1 3.069 0.010 . . . . . . . . . . . 6347 1 40 . 1 1 9 9 CYS HB3 H 1 2.668 0.156 . . . . . . . . . . . 6347 1 41 . 1 1 10 10 TYR H H 1 7.122 0.002 . . . . . . . . . . . 6347 1 42 . 1 1 10 10 TYR HA H 1 4.271 0.000 . . . . . . . . . . . 6347 1 43 . 1 1 10 10 TYR HB2 H 1 3.030 0.002 . . . . . . . . . . . 6347 1 44 . 1 1 10 10 TYR HD1 H 1 6.897 0.071 . . . . . . . . . . . 6347 1 45 . 1 1 10 10 TYR HE1 H 1 6.654 0.000 . . . . . . . . . . . 6347 1 46 . 1 1 11 11 ALA H H 1 8.875 0.003 . . . . . . . . . . . 6347 1 47 . 1 1 11 11 ALA HA H 1 4.232 0.008 . . . . . . . . . . . 6347 1 48 . 1 1 11 11 ALA HB1 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 49 . 1 1 11 11 ALA HB2 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 50 . 1 1 11 11 ALA HB3 H 1 1.378 0.001 . . . . . . . . . . . 6347 1 51 . 1 1 12 12 PRO HA H 1 4.219 0.001 . . . . . . . . . . . 6347 1 52 . 1 1 12 12 PRO HB2 H 1 2.214 0.000 . . . . . . . . . . . 6347 1 53 . 1 1 12 12 PRO HB3 H 1 1.994 0.238 . . . . . . . . . . . 6347 1 54 . 1 1 12 12 PRO HG2 H 1 2.114 0.103 . . . . . . . . . . . 6347 1 55 . 1 1 12 12 PRO HG3 H 1 1.876 0.285 . . . . . . . . . . . 6347 1 56 . 1 1 12 12 PRO HD2 H 1 3.554 0.003 . . . . . . . . . . . 6347 1 57 . 1 1 13 13 CYS H H 1 7.878 0.001 . . . . . . . . . . . 6347 1 58 . 1 1 13 13 CYS HA H 1 4.641 0.003 . . . . . . . . . . . 6347 1 59 . 1 1 13 13 CYS HB2 H 1 3.196 0.001 . . . . . . . . . . . 6347 1 60 . 1 1 13 13 CYS HB3 H 1 2.844 0.001 . . . . . . . . . . . 6347 1 61 . 1 1 14 14 ARG H H 1 8.251 0.000 . . . . . . . . . . . 6347 1 62 . 1 1 14 14 ARG HA H 1 3.790 0.537 . . . . . . . . . . . 6347 1 63 . 1 1 14 14 ARG HB2 H 1 1.789 0.001 . . . . . . . . . . . 6347 1 64 . 1 1 14 14 ARG HB3 H 1 1.500 0.002 . . . . . . . . . . . 6347 1 65 . 1 1 14 14 ARG HG2 H 1 1.307 0.002 . . . . . . . . . . . 6347 1 66 . 1 1 14 14 ARG HG3 H 1 1.147 0.003 . . . . . . . . . . . 6347 1 67 . 1 1 14 14 ARG HD2 H 1 3.203 0.172 . . . . . . . . . . . 6347 1 68 . 1 1 14 14 ARG HE H 1 7.182 0.000 . . . . . . . . . . . 6347 1 69 . 1 1 15 15 LYS H H 1 7.563 0.002 . . . . . . . . . . . 6347 1 70 . 1 1 15 15 LYS HA H 1 3.896 0.002 . . . . . . . . . . . 6347 1 71 . 1 1 15 15 LYS HB2 H 1 1.846 0.000 . . . . . . . . . . . 6347 1 72 . 1 1 15 15 LYS HB3 H 1 1.757 0.001 . . . . . . . . . . . 6347 1 73 . 1 1 15 15 LYS HG2 H 1 1.359 0.006 . . . . . . . . . . . 6347 1 74 . 1 1 16 16 GLN H H 1 7.867 0.005 . . . . . . . . . . . 6347 1 75 . 1 1 16 16 GLN HA H 1 4.106 0.000 . . . . . . . . . . . 6347 1 76 . 1 1 16 16 GLN HB2 H 1 2.123 0.001 . . . . . . . . . . . 6347 1 77 . 1 1 16 16 GLN HG2 H 1 2.434 0.000 . . . . . . . . . . . 6347 1 78 . 1 1 17 17 THR H H 1 8.572 0.012 . . . . . . . . . . . 6347 1 79 . 1 1 17 17 THR HA H 1 4.581 0.009 . . . . . . . . . . . 6347 1 80 . 1 1 17 17 THR HB H 1 4.343 0.001 . . . . . . . . . . . 6347 1 81 . 1 1 17 17 THR HG21 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 82 . 1 1 17 17 THR HG22 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 83 . 1 1 17 17 THR HG23 H 1 1.055 0.002 . . . . . . . . . . . 6347 1 84 . 1 1 18 18 GLY H H 1 7.818 0.004 . . . . . . . . . . . 6347 1 85 . 1 1 18 18 GLY HA2 H 1 4.374 0.008 . . . . . . . . . . . 6347 1 86 . 1 1 18 18 GLY HA3 H 1 3.747 0.001 . . . . . . . . . . . 6347 1 87 . 1 1 19 19 CYS H H 1 8.185 0.000 . . . . . . . . . . . 6347 1 88 . 1 1 19 19 CYS HA H 1 4.980 0.000 . . . . . . . . . . . 6347 1 89 . 1 1 19 19 CYS HB2 H 1 2.849 0.000 . . . . . . . . . . . 6347 1 90 . 1 1 19 19 CYS HB3 H 1 2.765 0.000 . . . . . . . . . . . 6347 1 91 . 1 1 20 20 PRO HA H 1 3.324 0.000 . . . . . . . . . . . 6347 1 92 . 1 1 20 20 PRO HD2 H 1 3.221 0.000 . . . . . . . . . . . 6347 1 93 . 1 1 20 20 PRO HD3 H 1 3.090 0.000 . . . . . . . . . . . 6347 1 94 . 1 1 21 21 TYR H H 1 7.021 0.001 . . . . . . . . . . . 6347 1 95 . 1 1 21 21 TYR HA H 1 4.163 0.568 . . . . . . . . . . . 6347 1 96 . 1 1 21 21 TYR HB2 H 1 3.081 0.505 . . . . . . . . . . . 6347 1 97 . 1 1 21 21 TYR HB3 H 1 2.580 0.002 . . . . . . . . . . . 6347 1 98 . 1 1 21 21 TYR HD1 H 1 6.777 0.001 . . . . . . . . . . . 6347 1 99 . 1 1 21 21 TYR HE1 H 1 6.660 0.001 . . . . . . . . . . . 6347 1 100 . 1 1 22 22 GLY H H 1 7.540 0.001 . . . . . . . . . . . 6347 1 101 . 1 1 22 22 GLY HA2 H 1 4.475 0.021 . . . . . . . . . . . 6347 1 102 . 1 1 22 22 GLY HA3 H 1 3.778 0.002 . . . . . . . . . . . 6347 1 103 . 1 1 23 23 LYS H H 1 8.355 0.002 . . . . . . . . . . . 6347 1 104 . 1 1 23 23 LYS HA H 1 4.615 0.002 . . . . . . . . . . . 6347 1 105 . 1 1 24 24 CYS H H 1 8.597 0.003 . . . . . . . . . . . 6347 1 106 . 1 1 24 24 CYS HA H 1 4.700 0.024 . . . . . . . . . . . 6347 1 107 . 1 1 24 24 CYS HB2 H 1 2.663 0.010 . . . . . . . . . . . 6347 1 108 . 1 1 24 24 CYS HB3 H 1 2.242 0.000 . . . . . . . . . . . 6347 1 109 . 1 1 25 25 MET H H 1 8.803 0.001 . . . . . . . . . . . 6347 1 110 . 1 1 25 25 MET HA H 1 4.622 0.008 . . . . . . . . . . . 6347 1 111 . 1 1 25 25 MET HB2 H 1 1.923 0.001 . . . . . . . . . . . 6347 1 112 . 1 1 25 25 MET HB3 H 1 1.720 0.000 . . . . . . . . . . . 6347 1 113 . 1 1 25 25 MET HG2 H 1 2.284 0.001 . . . . . . . . . . . 6347 1 114 . 1 1 26 26 ASN H H 1 9.359 0.001 . . . . . . . . . . . 6347 1 115 . 1 1 26 26 ASN HA H 1 4.185 0.001 . . . . . . . . . . . 6347 1 116 . 1 1 26 26 ASN HB2 H 1 2.867 0.006 . . . . . . . . . . . 6347 1 117 . 1 1 26 26 ASN HB3 H 1 2.580 0.008 . . . . . . . . . . . 6347 1 118 . 1 1 27 27 ARG H H 1 8.352 0.002 . . . . . . . . . . . 6347 1 119 . 1 1 27 27 ARG HA H 1 3.782 0.009 . . . . . . . . . . . 6347 1 120 . 1 1 27 27 ARG HB2 H 1 1.478 0.005 . . . . . . . . . . . 6347 1 121 . 1 1 27 27 ARG HG2 H 1 2.153 0.003 . . . . . . . . . . . 6347 1 122 . 1 1 27 27 ARG HG3 H 1 2.040 0.005 . . . . . . . . . . . 6347 1 123 . 1 1 27 27 ARG HD2 H 1 3.110 0.007 . . . . . . . . . . . 6347 1 124 . 1 1 27 27 ARG HE H 1 6.971 0.000 . . . . . . . . . . . 6347 1 125 . 1 1 28 28 LYS H H 1 7.622 0.001 . . . . . . . . . . . 6347 1 126 . 1 1 28 28 LYS HA H 1 4.957 0.001 . . . . . . . . . . . 6347 1 127 . 1 1 28 28 LYS HB2 H 1 1.565 0.001 . . . . . . . . . . . 6347 1 128 . 1 1 28 28 LYS HG2 H 1 1.301 0.000 . . . . . . . . . . . 6347 1 129 . 1 1 28 28 LYS HD2 H 1 1.648 0.001 . . . . . . . . . . . 6347 1 130 . 1 1 29 29 CYS H H 1 8.230 0.000 . . . . . . . . . . . 6347 1 131 . 1 1 29 29 CYS HA H 1 4.796 0.002 . . . . . . . . . . . 6347 1 132 . 1 1 29 29 CYS HB2 H 1 2.647 0.001 . . . . . . . . . . . 6347 1 133 . 1 1 29 29 CYS HB3 H 1 2.416 0.000 . . . . . . . . . . . 6347 1 134 . 1 1 30 30 LYS H H 1 9.332 0.010 . . . . . . . . . . . 6347 1 135 . 1 1 30 30 LYS HA H 1 4.522 0.001 . . . . . . . . . . . 6347 1 136 . 1 1 30 30 LYS HB2 H 1 1.766 0.001 . . . . . . . . . . . 6347 1 137 . 1 1 30 30 LYS HB3 H 1 1.638 0.000 . . . . . . . . . . . 6347 1 138 . 1 1 30 30 LYS HG2 H 1 1.285 0.000 . . . . . . . . . . . 6347 1 139 . 1 1 31 31 CYS H H 1 8.997 0.002 . . . . . . . . . . . 6347 1 140 . 1 1 31 31 CYS HA H 1 4.967 0.005 . . . . . . . . . . . 6347 1 141 . 1 1 31 31 CYS HB2 H 1 3.398 0.000 . . . . . . . . . . . 6347 1 142 . 1 1 31 31 CYS HB3 H 1 2.448 0.000 . . . . . . . . . . . 6347 1 143 . 1 1 32 32 ASN H H 1 8.542 0.001 . . . . . . . . . . . 6347 1 144 . 1 1 32 32 ASN HA H 1 4.666 0.005 . . . . . . . . . . . 6347 1 145 . 1 1 32 32 ASN HB2 H 1 2.757 0.002 . . . . . . . . . . . 6347 1 146 . 1 1 32 32 ASN HB3 H 1 2.516 0.006 . . . . . . . . . . . 6347 1 147 . 1 1 32 32 ASN HD21 H 1 7.284 0.001 . . . . . . . . . . . 6347 1 148 . 1 1 32 32 ASN HD22 H 1 6.629 0.002 . . . . . . . . . . . 6347 1 149 . 1 1 33 33 ARG H H 1 8.385 0.002 . . . . . . . . . . . 6347 1 150 . 1 1 33 33 ARG HA H 1 4.236 0.007 . . . . . . . . . . . 6347 1 151 . 1 1 33 33 ARG HB2 H 1 1.681 0.001 . . . . . . . . . . . 6347 1 152 . 1 1 33 33 ARG HG2 H 1 1.509 0.000 . . . . . . . . . . . 6347 1 153 . 1 1 33 33 ARG HD2 H 1 2.297 0.655 . . . . . . . . . . . 6347 1 154 . 1 1 33 33 ARG HE H 1 7.059 0.000 . . . . . . . . . . . 6347 1 155 . 1 1 34 34 CYS H H 1 8.550 0.000 . . . . . . . . . . . 6347 1 156 . 1 1 34 34 CYS HA H 1 4.664 0.000 . . . . . . . . . . . 6347 1 157 . 1 1 34 34 CYS HB2 H 1 3.095 0.003 . . . . . . . . . . . 6347 1 158 . 1 1 34 34 CYS HB3 H 1 2.994 0.005 . . . . . . . . . . . 6347 1 stop_ save_