data_51265 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51265 _Entry.Title ; solution structure of conotoxin mr1.7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-01-11 _Entry.Accession_date 2022-01-11 _Entry.Last_release_date 2022-01-11 _Entry.Original_release_date 2022-01-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Cong Zhao . . . . 51265 2 Weihong Du . . . . 51265 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51265 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 102 51265 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 . . 2022-01-17 . original BMRB . 51265 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51264 'conotoxin vt1.27' 51265 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51265 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Comparison of the solution structures of two -conotoxins with different intercysteine loop pattern ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Cong Zhao . . . . 51265 1 2 Weihong Du . . . . 51265 1 3 Qiuyun Dai . . . . 51265 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51265 _Assembly.ID 1 _Assembly.Name 'conotoxin Mr1.7' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'conotoxin Mr1.7' 1 $entity_1 . . yes native no no . . . 51265 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 9 9 SG . . . . . . . . . . . . 51265 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . . . 51265 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51265 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; PECCTHPACHVSHPELC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _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 . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PRO . 51265 1 2 . GLU . 51265 1 3 . CYS . 51265 1 4 . CYS . 51265 1 5 . THR . 51265 1 6 . HIS . 51265 1 7 . PRO . 51265 1 8 . ALA . 51265 1 9 . CYS . 51265 1 10 . HIS . 51265 1 11 . VAL . 51265 1 12 . SER . 51265 1 13 . HIS . 51265 1 14 . PRO . 51265 1 15 . GLU . 51265 1 16 . LEU . 51265 1 17 . CYS . 51265 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 . PRO 1 1 51265 1 . GLU 2 2 51265 1 . CYS 3 3 51265 1 . CYS 4 4 51265 1 . THR 5 5 51265 1 . HIS 6 6 51265 1 . PRO 7 7 51265 1 . ALA 8 8 51265 1 . CYS 9 9 51265 1 . HIS 10 10 51265 1 . VAL 11 11 51265 1 . SER 12 12 51265 1 . HIS 13 13 51265 1 . PRO 14 14 51265 1 . GLU 15 15 51265 1 . LEU 16 16 51265 1 . CYS 17 17 51265 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51265 _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 $entity_1 . 42752 organism . 'Conus vitulinus' 'Conus vitulinus' . . Eukaryota Metazoa Conus vitulinus . . . . . . . . . . . . . 51265 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51265 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 51265 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51265 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'conotoxin Mr1.7' 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 51265 1 2 t-butanol 'natural abundance' . . . . . . 0.01 . . % . . . . 51265 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51265 _Sample.ID 2 _Sample.Name sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'conotoxin Mr1.7' 'natural abundance' . . 1 $entity_1 . . 4 . . mM . . . . 51265 2 2 t-butanol 'natural abundance' . . . . . . 0.01 . . % . . . . 51265 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 51265 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_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 . pH 51265 1 pressure 1 . atm 51265 1 temperature 298 . K 51265 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51265 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51265 1 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51265 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'geometry optimization' . 51265 2 'structure solution' . 51265 2 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51265 _Software.ID 3 _Software.Type . _Software.Name SPARKY _Software.Version 3.114 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51265 3 'peak picking' . 51265 3 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 51265 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51265 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DQF-COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51265 1 2 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51265 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51265 1 4 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51265 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51265 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_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 1.000000000 . . . . . 51265 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51265 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 2 '2D 1H-1H TOCSY' . . . 51265 1 3 '2D 1H-1H NOESY' . . . 51265 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_3 . . 51265 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 PRO HA H 1 4.422 0.003 . 1 . . . . . 1 PRO HA . 51265 1 2 . 1 . 1 1 1 PRO HB2 H 1 2.490 0.000 . . . . . . . 1 PRO HB2 . 51265 1 3 . 1 . 1 1 1 PRO HB3 H 1 2.490 0.000 . . . . . . . 1 PRO HB3 . 51265 1 4 . 1 . 1 1 1 PRO HG2 H 1 2.024 0.002 . . . . . . . 1 PRO HG2 . 51265 1 5 . 1 . 1 1 1 PRO HG3 H 1 2.024 0.002 . . . . . . . 1 PRO HG3 . 51265 1 6 . 1 . 1 1 1 PRO HD2 H 1 3.429 0.000 . . . . . . . 1 PRO HD2 . 51265 1 7 . 1 . 1 1 1 PRO HD3 H 1 3.429 0.000 . . . . . . . 1 PRO HD3 . 51265 1 8 . 1 . 1 2 2 GLU H H 1 9.085 0.002 . 1 . . . . . 2 GLU H . 51265 1 9 . 1 . 1 2 2 GLU HA H 1 4.293 0.003 . 1 . . . . . 2 GLU HA . 51265 1 10 . 1 . 1 2 2 GLU HB2 H 1 2.120 0.004 . . . . . . . 2 GLU HB2 . 51265 1 11 . 1 . 1 2 2 GLU HB3 H 1 2.120 0.004 . . . . . . . 2 GLU HB3 . 51265 1 12 . 1 . 1 2 2 GLU HG2 H 1 2.491 0.002 . . . . . . . 2 GLU HG2 . 51265 1 13 . 1 . 1 2 2 GLU HG3 H 1 2.491 0.002 . . . . . . . 2 GLU HG3 . 51265 1 14 . 1 . 1 3 3 CYS H H 1 8.877 0.004 . 1 . . . . . 3 CYS H . 51265 1 15 . 1 . 1 3 3 CYS HA H 1 4.557 0.002 . 1 . . . . . 3 CYS HA . 51265 1 16 . 1 . 1 3 3 CYS HB2 H 1 3.261 0.003 . . . . . . . 3 CYS HB2 . 51265 1 17 . 1 . 1 3 3 CYS HB3 H 1 2.501 0.003 . . . . . . . 3 CYS HB3 . 51265 1 18 . 1 . 1 4 4 CYS H H 1 7.999 0.002 . 1 . . . . . 4 CYS H . 51265 1 19 . 1 . 1 4 4 CYS HA H 1 4.298 0.001 . 1 . . . . . 4 CYS HA . 51265 1 20 . 1 . 1 4 4 CYS HB2 H 1 3.314 0.005 . . . . . . . 4 CYS HB2 . 51265 1 21 . 1 . 1 4 4 CYS HB3 H 1 2.953 0.004 . . . . . . . 4 CYS HB3 . 51265 1 22 . 1 . 1 5 5 THR H H 1 7.810 0.002 . 1 . . . . . 5 THR H . 51265 1 23 . 1 . 1 5 5 THR HA H 1 4.390 0.007 . 1 . . . . . 5 THR HA . 51265 1 24 . 1 . 1 5 5 THR HB H 1 4.314 0.005 . 1 . . . . . 5 THR HB . 51265 1 25 . 1 . 1 5 5 THR HG21 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 26 . 1 . 1 5 5 THR HG22 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 27 . 1 . 1 5 5 THR HG23 H 1 1.168 0.002 . 1 . . . . . 5 THR HG1 . 51265 1 28 . 1 . 1 6 6 HIS H H 1 8.058 0.004 . 1 . . . . . 6 HIS H . 51265 1 29 . 1 . 1 6 6 HIS HA H 1 5.319 0.003 . 1 . . . . . 6 HIS HA . 51265 1 30 . 1 . 1 6 6 HIS HB2 H 1 3.400 0.004 . 1 . . . . . 6 HIS HB2 . 51265 1 31 . 1 . 1 6 6 HIS HB3 H 1 3.400 0.004 . 1 . . . . . 6 HIS HB3 . 51265 1 32 . 1 . 1 6 6 HIS HD2 H 1 7.387 0.003 . 1 . . . . . 6 HIS HD2 . 51265 1 33 . 1 . 1 6 6 HIS HE1 H 1 8.626 0.005 . 1 . . . . . 6 HIS HE1 . 51265 1 34 . 1 . 1 7 7 PRO HA H 1 4.296 0.002 . 1 . . . . . 7 PRO HA . 51265 1 35 . 1 . 1 7 7 PRO HB2 H 1 2.419 0.004 . . . . . . . 7 PRO HB2 . 51265 1 36 . 1 . 1 7 7 PRO HB3 H 1 2.222 0.007 . . . . . . . 7 PRO HB3 . 51265 1 37 . 1 . 1 7 7 PRO HG2 H 1 2.044 0.005 . . . . . . . 7 PRO HG2 . 51265 1 38 . 1 . 1 7 7 PRO HG3 H 1 2.044 0.005 . . . . . . . 7 PRO HG3 . 51265 1 39 . 1 . 1 7 7 PRO HD2 H 1 4.117 0.005 . . . . . . . 7 PRO HD2 . 51265 1 40 . 1 . 1 7 7 PRO HD3 H 1 3.977 0.006 . . . . . . . 7 PRO HD3 . 51265 1 41 . 1 . 1 8 8 ALA H H 1 8.683 0.002 . 1 . . . . . 8 ALA H . 51265 1 42 . 1 . 1 8 8 ALA HA H 1 4.204 0.005 . 1 . . . . . 8 ALA HA . 51265 1 43 . 1 . 1 8 8 ALA HB1 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 44 . 1 . 1 8 8 ALA HB2 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 45 . 1 . 1 8 8 ALA HB3 H 1 1.434 0.002 . 1 . . . . . 8 ALA MB . 51265 1 46 . 1 . 1 9 9 CYS H H 1 7.651 0.005 . 1 . . . . . 9 CYS H . 51265 1 47 . 1 . 1 9 9 CYS HA H 1 4.224 0.005 . 1 . . . . . 9 CYS HA . 51265 1 48 . 1 . 1 9 9 CYS HB2 H 1 3.306 0.002 . . . . . . . 9 CYS HB2 . 51265 1 49 . 1 . 1 9 9 CYS HB3 H 1 3.306 0.002 . . . . . . . 9 CYS HB3 . 51265 1 50 . 1 . 1 10 10 HIS H H 1 8.820 0.003 . 1 . . . . . 10 HIS H . 51265 1 51 . 1 . 1 10 10 HIS HA H 1 4.388 0.007 . 1 . . . . . 10 HIS HA . 51265 1 52 . 1 . 1 10 10 HIS HB2 H 1 3.549 0.004 . . . . . . . 10 HIS HB2 . 51265 1 53 . 1 . 1 10 10 HIS HB3 H 1 3.321 0.004 . . . . . . . 10 HIS HB3 . 51265 1 54 . 1 . 1 10 10 HIS HD2 H 1 7.244 0.002 . 1 . . . . . 10 HIS HD2 . 51265 1 55 . 1 . 1 10 10 HIS HE1 H 1 8.730 0.005 . 1 . . . . . 10 HIS HE1 . 51265 1 56 . 1 . 1 11 11 VAL H H 1 8.276 0.002 . 1 . . . . . 11 VAL H . 51265 1 57 . 1 . 1 11 11 VAL HA H 1 3.970 0.003 . 1 . . . . . 11 VAL HA . 51265 1 58 . 1 . 1 11 11 VAL HB H 1 2.210 0.004 . 1 . . . . . 11 VAL HB . 51265 1 59 . 1 . 1 11 11 VAL HG11 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 60 . 1 . 1 11 11 VAL HG12 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 61 . 1 . 1 11 11 VAL HG13 H 1 1.065 0.005 . . . . . . . 11 VAL MG1 . 51265 1 62 . 1 . 1 11 11 VAL HG21 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 63 . 1 . 1 11 11 VAL HG22 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 64 . 1 . 1 11 11 VAL HG23 H 1 1.005 0.006 . . . . . . . 11 VAL MG2 . 51265 1 65 . 1 . 1 12 12 SER H H 1 7.449 0.006 . 1 . . . . . 12 SER H . 51265 1 66 . 1 . 1 12 12 SER HA H 1 4.449 0.008 . 1 . . . . . 12 SER HA . 51265 1 67 . 1 . 1 12 12 SER HB2 H 1 3.977 0.006 . . . . . . . 12 SER HB2 . 51265 1 68 . 1 . 1 12 12 SER HB3 H 1 3.824 0.008 . . . . . . . 12 SER HB3 . 51265 1 69 . 1 . 1 13 13 HIS H H 1 7.673 0.003 . 1 . . . . . 13 HIS H . 51265 1 70 . 1 . 1 13 13 HIS HA H 1 5.175 0.002 . 1 . . . . . 13 HIS HA . 51265 1 71 . 1 . 1 13 13 HIS HB2 H 1 3.316 0.006 . . . . . . . 13 HIS HB2 . 51265 1 72 . 1 . 1 13 13 HIS HB3 H 1 3.116 0.006 . . . . . . . 13 HIS HB3 . 51265 1 73 . 1 . 1 13 13 HIS HD2 H 1 7.442 0.003 . 1 . . . . . 13 HIS HD2 . 51265 1 74 . 1 . 1 13 13 HIS HE1 H 1 8.663 0.002 . 1 . . . . . 13 HIS HE1 . 51265 1 75 . 1 . 1 14 14 PRO HA H 1 4.362 0.001 . 1 . . . . . 14 PRO HA . 51265 1 76 . 1 . 1 14 14 PRO HB2 H 1 2.351 0.005 . . . . . . . 14 PRO HB2 . 51265 1 77 . 1 . 1 14 14 PRO HB3 H 1 2.351 0.005 . . . . . . . 14 PRO HB3 . 51265 1 78 . 1 . 1 14 14 PRO HG2 H 1 2.053 0.005 . . . . . . . 14 PRO HG2 . 51265 1 79 . 1 . 1 14 14 PRO HG3 H 1 2.053 0.005 . . . . . . . 14 PRO HG3 . 51265 1 80 . 1 . 1 14 14 PRO HD2 H 1 3.619 0.003 . . . . . . . 14 PRO HD2 . 51265 1 81 . 1 . 1 14 14 PRO HD3 H 1 3.457 0.003 . . . . . . . 14 PRO HD3 . 51265 1 82 . 1 . 1 15 15 GLU H H 1 8.564 0.002 . 1 . . . . . 15 GLU H . 51265 1 83 . 1 . 1 15 15 GLU HA H 1 4.272 0.005 . 1 . . . . . 15 GLU HA . 51265 1 84 . 1 . 1 15 15 GLU HB2 H 1 2.122 0.008 . . . . . . . 15 GLU HB2 . 51265 1 85 . 1 . 1 15 15 GLU HB3 H 1 2.122 0.008 . . . . . . . 15 GLU HB3 . 51265 1 86 . 1 . 1 15 15 GLU HG2 H 1 2.568 0.005 . . . . . . . 15 GLU HG2 . 51265 1 87 . 1 . 1 15 15 GLU HG3 H 1 2.498 0.004 . . . . . . . 15 GLU HG3 . 51265 1 88 . 1 . 1 16 16 LEU H H 1 7.631 0.002 . 1 . . . . . 16 LEU H . 51265 1 89 . 1 . 1 16 16 LEU HA H 1 4.318 0.003 . 1 . . . . . 16 LEU HA . 51265 1 90 . 1 . 1 16 16 LEU HB2 H 1 1.786 0.007 . . . . . . . 16 LEU HB2 . 51265 1 91 . 1 . 1 16 16 LEU HB3 H 1 1.786 0.007 . . . . . . . 16 LEU HB3 . 51265 1 92 . 1 . 1 16 16 LEU HG H 1 1.509 0.004 . 1 . . . . . 16 LEU HG . 51265 1 93 . 1 . 1 16 16 LEU HD11 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 94 . 1 . 1 16 16 LEU HD12 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 95 . 1 . 1 16 16 LEU HD13 H 1 0.910 0.005 . . . . . . . 16 LEU MD1 . 51265 1 96 . 1 . 1 16 16 LEU HD21 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 97 . 1 . 1 16 16 LEU HD22 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 98 . 1 . 1 16 16 LEU HD23 H 1 0.798 0.003 . . . . . . . 16 LEU MD2 . 51265 1 99 . 1 . 1 17 17 CYS H H 1 7.729 0.005 . 1 . . . . . 17 CYS H . 51265 1 100 . 1 . 1 17 17 CYS HA H 1 4.794 0.000 . 1 . . . . . 17 CYS HA . 51265 1 101 . 1 . 1 17 17 CYS HB2 H 1 2.578 0.004 . . . . . . . 17 CYS HB2 . 51265 1 102 . 1 . 1 17 17 CYS HB3 H 1 2.377 0.002 . . . . . . . 17 CYS HB3 . 51265 1 stop_ save_