data_5082 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5082 _Entry.Title ; Solution Structure of a K(+)-Channel Blocker from the Scorpion Tityus cambridgei ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-07-17 _Entry.Accession_date 2001-07-17 _Entry.Last_release_date 2001-07-17 _Entry.Original_release_date 2001-07-17 _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 Iren Wang . . . . 5082 2 Shih-Hsiung Wu . . . . 5082 3 Hsueh-Kai Chang . . . . 5082 4 Ru-Chi Shieh . . . . 5082 5 Hui-Ming Yu . . . . 5082 6 Chinpan Chen . . . . 5082 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5082 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 155 5082 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 . . 2001-11-13 . original BMRB . 5082 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1JLZ 'BMRB Entry Tracking System' 5082 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5082 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21651072 _Citation.DOI . _Citation.PubMed_ID 11790849 _Citation.Full_citation . _Citation.Title ; Solution Structure of a K(+)-Channel Blocker from the Scorpion Tityus cambridgei ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 2 _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 390 _Citation.Page_last 400 _Citation.Year 2002 _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 Iren Wang . . . . 5082 1 2 Shih-Hsiung Wu . . . . 5082 1 3 Hsueh-Kai Chang . . . . 5082 1 4 Ru-Chi Shieh . . . . 5082 1 5 Hui-Ming Yu . . . . 5082 1 6 Chinpan Chen . . . . 5082 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'K+-channel blocker' 5082 1 NMR 5082 1 alpha-KTx 5082 1 'scorpion venom' 5082 1 structure 5082 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Tc1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Tc1 _Assembly.Entry_ID 5082 _Assembly.ID 1 _Assembly.Name 'Tc1 monomer' _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 5082 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 Tc1 1 $Tc1 . . . native . . . . . 5082 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 15 15 SG . . . . . . . . . . . . 5082 1 2 disulfide single . 1 . 1 CYS 5 5 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 5082 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 5082 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 1JLZ . . . . . . 5082 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Tc1 abbreviation 5082 1 'Tc1 monomer' system 5082 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'K+-channel blocker' 5082 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tc1 _Entity.Sf_category entity _Entity.Sf_framecode Tc1 _Entity.Entry_ID 5082 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Tityustoxin alpha-KTx' _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 ; ACGSCRKKCKGSGKCINGRC KCY ; _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 23 _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 2448 _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 1JLZ . 'Solution Structure Of A K+-Channel Blocker From The Scorpion Toxin Of Tityus Cambridgei' . . . . . 95.65 23 100.00 100.00 2.91e-02 . . . . 5082 1 2 no SWISS-PROT P83243 . 'Potassium channel toxin alpha-KTx 13.1 (Toxin Tc1)' . . . . . 100.00 23 100.00 100.00 4.72e-03 . . . . 5082 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Tc1 abbreviation 5082 1 'Tityustoxin alpha-KTx' common 5082 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 . ALA . 5082 1 2 . CYS . 5082 1 3 . GLY . 5082 1 4 . SER . 5082 1 5 . CYS . 5082 1 6 . ARG . 5082 1 7 . LYS . 5082 1 8 . LYS . 5082 1 9 . CYS . 5082 1 10 . LYS . 5082 1 11 . GLY . 5082 1 12 . SER . 5082 1 13 . GLY . 5082 1 14 . LYS . 5082 1 15 . CYS . 5082 1 16 . ILE . 5082 1 17 . ASN . 5082 1 18 . GLY . 5082 1 19 . ARG . 5082 1 20 . CYS . 5082 1 21 . LYS . 5082 1 22 . CYS . 5082 1 23 . TYR . 5082 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 . ALA 1 1 5082 1 . CYS 2 2 5082 1 . GLY 3 3 5082 1 . SER 4 4 5082 1 . CYS 5 5 5082 1 . ARG 6 6 5082 1 . LYS 7 7 5082 1 . LYS 8 8 5082 1 . CYS 9 9 5082 1 . LYS 10 10 5082 1 . GLY 11 11 5082 1 . SER 12 12 5082 1 . GLY 13 13 5082 1 . LYS 14 14 5082 1 . CYS 15 15 5082 1 . ILE 16 16 5082 1 . ASN 17 17 5082 1 . GLY 18 18 5082 1 . ARG 19 19 5082 1 . CYS 20 20 5082 1 . LYS 21 21 5082 1 . CYS 22 22 5082 1 . TYR 23 23 5082 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 5082 _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 $Tc1 . . . . 'Tityus cambridgei' 'Tityustoxin alpha-KTx' . . Eukaryota Metazoa Tityus cambridgei . . . . . . . . . . . . ; The Taxonomy ID of genus Tityus is: 6886; no ID was found for species cambridgei. ; 5082 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 5082 _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 $Tc1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5082 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5082 _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 'Tityustoxin alpha-KTx' . . . 1 $Tc1 . . . 1.5 2.0 mM . . . . 5082 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 5082 _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 0.2 n/a 5082 1 temperature 275 1 K 5082 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 5082 _Software.ID 1 _Software.Type . _Software.Name xwinnmr _Software.Version 2.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 5082 1 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 5082 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5082 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5082 _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 AMX . 500 . . . 5082 1 2 NMR_spectrometer_2 Bruker Avance . 600 . . . 5082 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 5082 _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 '1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5082 1 2 '1H-1H TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5082 1 3 '1H-1H COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5082 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 5082 _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 0.0 internal direct 1.0 . . . . . 5082 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5082 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-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 '1H-1H NOESY' 1 $sample_1 . 5082 1 2 '1H-1H TOCSY' 1 $sample_1 . 5082 1 3 '1H-1H COSY' 1 $sample_1 . 5082 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 ALA HA H 1 4.17 0.2 . 1 . . . . . . . . . 5082 1 2 . 1 1 1 1 ALA HB1 H 1 1.57 0.2 . 1 . . . . . . . . . 5082 1 3 . 1 1 1 1 ALA HB2 H 1 1.57 0.2 . 1 . . . . . . . . . 5082 1 4 . 1 1 1 1 ALA HB3 H 1 1.57 0.2 . 1 . . . . . . . . . 5082 1 5 . 1 1 2 2 CYS H H 1 9.10 0.2 . 1 . . . . . . . . . 5082 1 6 . 1 1 2 2 CYS HA H 1 4.22 0.2 . 1 . . . . . . . . . 5082 1 7 . 1 1 2 2 CYS HB2 H 1 3.45 0.2 . 1 . . . . . . . . . 5082 1 8 . 1 1 2 2 CYS HB3 H 1 2.93 0.2 . 1 . . . . . . . . . 5082 1 9 . 1 1 3 3 GLY H H 1 8.46 0.2 . 1 . . . . . . . . . 5082 1 10 . 1 1 3 3 GLY HA2 H 1 3.86 0.2 . 1 . . . . . . . . . 5082 1 11 . 1 1 3 3 GLY HA3 H 1 3.86 0.2 . 1 . . . . . . . . . 5082 1 12 . 1 1 4 4 SER H H 1 8.65 0.2 . 1 . . . . . . . . . 5082 1 13 . 1 1 4 4 SER HA H 1 4.61 0.2 . 1 . . . . . . . . . 5082 1 14 . 1 1 4 4 SER HB2 H 1 3.96 0.2 . 1 . . . . . . . . . 5082 1 15 . 1 1 4 4 SER HB3 H 1 3.96 0.2 . 1 . . . . . . . . . 5082 1 16 . 1 1 5 5 CYS HA H 1 4.65 0.2 . 1 . . . . . . . . . 5082 1 17 . 1 1 5 5 CYS HB2 H 1 2.76 0.2 . 1 . . . . . . . . . 5082 1 18 . 1 1 5 5 CYS HB3 H 1 2.76 0.2 . 1 . . . . . . . . . 5082 1 19 . 1 1 6 6 ARG H H 1 8.49 0.2 . 1 . . . . . . . . . 5082 1 20 . 1 1 6 6 ARG HA H 1 4.15 0.2 . 1 . . . . . . . . . 5082 1 21 . 1 1 6 6 ARG HB2 H 1 1.82 0.2 . 2 . . . . . . . . . 5082 1 22 . 1 1 6 6 ARG HB3 H 1 1.76 0.2 . 2 . . . . . . . . . 5082 1 23 . 1 1 6 6 ARG HG2 H 1 1.67 0.2 . 2 . . . . . . . . . 5082 1 24 . 1 1 6 6 ARG HG3 H 1 1.60 0.2 . 2 . . . . . . . . . 5082 1 25 . 1 1 6 6 ARG HD2 H 1 3.22 0.2 . 1 . . . . . . . . . 5082 1 26 . 1 1 6 6 ARG HD3 H 1 3.22 0.2 . 1 . . . . . . . . . 5082 1 27 . 1 1 6 6 ARG HE H 1 7.28 0.2 . 1 . . . . . . . . . 5082 1 28 . 1 1 7 7 LYS H H 1 7.82 0.2 . 1 . . . . . . . . . 5082 1 29 . 1 1 7 7 LYS HA H 1 4.14 0.2 . 1 . . . . . . . . . 5082 1 30 . 1 1 7 7 LYS HB2 H 1 1.88 0.2 . 1 . . . . . . . . . 5082 1 31 . 1 1 7 7 LYS HB3 H 1 1.88 0.2 . 1 . . . . . . . . . 5082 1 32 . 1 1 7 7 LYS HG2 H 1 1.50 0.2 . 2 . . . . . . . . . 5082 1 33 . 1 1 7 7 LYS HG3 H 1 1.39 0.2 . 2 . . . . . . . . . 5082 1 34 . 1 1 7 7 LYS HD2 H 1 1.70 0.2 . 1 . . . . . . . . . 5082 1 35 . 1 1 7 7 LYS HD3 H 1 1.70 0.2 . 1 . . . . . . . . . 5082 1 36 . 1 1 7 7 LYS HE2 H 1 2.99 0.2 . 1 . . . . . . . . . 5082 1 37 . 1 1 7 7 LYS HE3 H 1 2.99 0.2 . 1 . . . . . . . . . 5082 1 38 . 1 1 7 7 LYS HZ1 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 39 . 1 1 7 7 LYS HZ2 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 40 . 1 1 7 7 LYS HZ3 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 41 . 1 1 8 8 LYS H H 1 8.07 0.2 . 1 . . . . . . . . . 5082 1 42 . 1 1 8 8 LYS HA H 1 4.10 0.2 . 1 . . . . . . . . . 5082 1 43 . 1 1 8 8 LYS HB2 H 1 1.93 0.2 . 1 . . . . . . . . . 5082 1 44 . 1 1 8 8 LYS HB3 H 1 1.93 0.2 . 1 . . . . . . . . . 5082 1 45 . 1 1 8 8 LYS HG2 H 1 1.55 0.2 . 2 . . . . . . . . . 5082 1 46 . 1 1 8 8 LYS HG3 H 1 1.44 0.2 . 2 . . . . . . . . . 5082 1 47 . 1 1 8 8 LYS HD2 H 1 1.64 0.2 . 1 . . . . . . . . . 5082 1 48 . 1 1 8 8 LYS HD3 H 1 1.64 0.2 . 1 . . . . . . . . . 5082 1 49 . 1 1 8 8 LYS HE2 H 1 2.98 0.2 . 1 . . . . . . . . . 5082 1 50 . 1 1 8 8 LYS HE3 H 1 2.98 0.2 . 1 . . . . . . . . . 5082 1 51 . 1 1 8 8 LYS HZ1 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 52 . 1 1 8 8 LYS HZ2 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 53 . 1 1 8 8 LYS HZ3 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 54 . 1 1 9 9 CYS H H 1 8.03 0.2 . 1 . . . . . . . . . 5082 1 55 . 1 1 9 9 CYS HA H 1 4.74 0.2 . 1 . . . . . . . . . 5082 1 56 . 1 1 9 9 CYS HB2 H 1 3.15 0.2 . 1 . . . . . . . . . 5082 1 57 . 1 1 9 9 CYS HB3 H 1 2.59 0.2 . 1 . . . . . . . . . 5082 1 58 . 1 1 10 10 LYS H H 1 8.22 0.2 . 1 . . . . . . . . . 5082 1 59 . 1 1 10 10 LYS HA H 1 4.02 0.2 . 1 . . . . . . . . . 5082 1 60 . 1 1 10 10 LYS HB2 H 1 1.97 0.2 . 1 . . . . . . . . . 5082 1 61 . 1 1 10 10 LYS HB3 H 1 1.97 0.2 . 1 . . . . . . . . . 5082 1 62 . 1 1 10 10 LYS HG2 H 1 1.42 0.2 . 1 . . . . . . . . . 5082 1 63 . 1 1 10 10 LYS HG3 H 1 1.42 0.2 . 1 . . . . . . . . . 5082 1 64 . 1 1 10 10 LYS HD2 H 1 1.72 0.2 . 1 . . . . . . . . . 5082 1 65 . 1 1 10 10 LYS HD3 H 1 1.72 0.2 . 1 . . . . . . . . . 5082 1 66 . 1 1 10 10 LYS HE2 H 1 3.02 0.2 . 1 . . . . . . . . . 5082 1 67 . 1 1 10 10 LYS HE3 H 1 3.02 0.2 . 1 . . . . . . . . . 5082 1 68 . 1 1 10 10 LYS HZ1 H 1 7.61 0.2 . 2 . . . . . . . . . 5082 1 69 . 1 1 10 10 LYS HZ2 H 1 7.61 0.2 . 2 . . . . . . . . . 5082 1 70 . 1 1 10 10 LYS HZ3 H 1 7.61 0.2 . 2 . . . . . . . . . 5082 1 71 . 1 1 11 11 GLY H H 1 8.36 0.2 . 1 . . . . . . . . . 5082 1 72 . 1 1 11 11 GLY HA2 H 1 4.22 0.2 . 2 . . . . . . . . . 5082 1 73 . 1 1 11 11 GLY HA3 H 1 3.73 0.2 . 2 . . . . . . . . . 5082 1 74 . 1 1 12 12 SER H H 1 7.99 0.2 . 1 . . . . . . . . . 5082 1 75 . 1 1 12 12 SER HA H 1 4.47 0.2 . 1 . . . . . . . . . 5082 1 76 . 1 1 12 12 SER HB2 H 1 3.52 0.2 . 1 . . . . . . . . . 5082 1 77 . 1 1 12 12 SER HB3 H 1 3.52 0.2 . 1 . . . . . . . . . 5082 1 78 . 1 1 13 13 GLY H H 1 8.05 0.2 . 1 . . . . . . . . . 5082 1 79 . 1 1 13 13 GLY HA2 H 1 4.70 0.2 . 2 . . . . . . . . . 5082 1 80 . 1 1 13 13 GLY HA3 H 1 3.81 0.2 . 2 . . . . . . . . . 5082 1 81 . 1 1 14 14 LYS H H 1 8.73 0.2 . 1 . . . . . . . . . 5082 1 82 . 1 1 14 14 LYS HA H 1 4.70 0.2 . 1 . . . . . . . . . 5082 1 83 . 1 1 14 14 LYS HB2 H 1 1.85 0.2 . 1 . . . . . . . . . 5082 1 84 . 1 1 14 14 LYS HB3 H 1 1.85 0.2 . 1 . . . . . . . . . 5082 1 85 . 1 1 14 14 LYS HG2 H 1 1.43 0.2 . 1 . . . . . . . . . 5082 1 86 . 1 1 14 14 LYS HG3 H 1 1.43 0.2 . 1 . . . . . . . . . 5082 1 87 . 1 1 14 14 LYS HD2 H 1 1.66 0.2 . 1 . . . . . . . . . 5082 1 88 . 1 1 14 14 LYS HD3 H 1 1.66 0.2 . 1 . . . . . . . . . 5082 1 89 . 1 1 14 14 LYS HE2 H 1 2.86 0.2 . 1 . . . . . . . . . 5082 1 90 . 1 1 14 14 LYS HE3 H 1 2.86 0.2 . 1 . . . . . . . . . 5082 1 91 . 1 1 14 14 LYS HZ1 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 92 . 1 1 14 14 LYS HZ2 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 93 . 1 1 14 14 LYS HZ3 H 1 7.56 0.2 . 2 . . . . . . . . . 5082 1 94 . 1 1 15 15 CYS H H 1 9.08 0.2 . 1 . . . . . . . . . 5082 1 95 . 1 1 15 15 CYS HA H 1 4.88 0.2 . 1 . . . . . . . . . 5082 1 96 . 1 1 15 15 CYS HB2 H 1 3.06 0.2 . 1 . . . . . . . . . 5082 1 97 . 1 1 15 15 CYS HB3 H 1 3.06 0.2 . 1 . . . . . . . . . 5082 1 98 . 1 1 16 16 ILE H H 1 9.14 0.2 . 1 . . . . . . . . . 5082 1 99 . 1 1 16 16 ILE HA H 1 4.37 0.2 . 1 . . . . . . . . . 5082 1 100 . 1 1 16 16 ILE HB H 1 1.82 0.2 . 1 . . . . . . . . . 5082 1 101 . 1 1 16 16 ILE HG12 H 1 1.48 0.2 . 2 . . . . . . . . . 5082 1 102 . 1 1 16 16 ILE HG13 H 1 1.13 0.2 . 2 . . . . . . . . . 5082 1 103 . 1 1 16 16 ILE HG21 H 1 0.89 0.2 . 1 . . . . . . . . . 5082 1 104 . 1 1 16 16 ILE HG22 H 1 0.89 0.2 . 1 . . . . . . . . . 5082 1 105 . 1 1 16 16 ILE HG23 H 1 0.89 0.2 . 1 . . . . . . . . . 5082 1 106 . 1 1 16 16 ILE HD11 H 1 0.87 0.2 . 1 . . . . . . . . . 5082 1 107 . 1 1 16 16 ILE HD12 H 1 0.87 0.2 . 1 . . . . . . . . . 5082 1 108 . 1 1 16 16 ILE HD13 H 1 0.87 0.2 . 1 . . . . . . . . . 5082 1 109 . 1 1 17 17 ASN H H 1 9.67 0.2 . 1 . . . . . . . . . 5082 1 110 . 1 1 17 17 ASN HA H 1 4.36 0.2 . 1 . . . . . . . . . 5082 1 111 . 1 1 17 17 ASN HB2 H 1 3.10 0.2 . 1 . . . . . . . . . 5082 1 112 . 1 1 17 17 ASN HB3 H 1 2.76 0.2 . 1 . . . . . . . . . 5082 1 113 . 1 1 17 17 ASN HD21 H 1 7.74 0.2 . 2 . . . . . . . . . 5082 1 114 . 1 1 17 17 ASN HD22 H 1 7.04 0.2 . 2 . . . . . . . . . 5082 1 115 . 1 1 18 18 GLY H H 1 8.47 0.2 . 1 . . . . . . . . . 5082 1 116 . 1 1 18 18 GLY HA2 H 1 4.07 0.2 . 2 . . . . . . . . . 5082 1 117 . 1 1 18 18 GLY HA3 H 1 3.58 0.2 . 2 . . . . . . . . . 5082 1 118 . 1 1 19 19 ARG H H 1 7.75 0.2 . 1 . . . . . . . . . 5082 1 119 . 1 1 19 19 ARG HA H 1 4.64 0.2 . 1 . . . . . . . . . 5082 1 120 . 1 1 19 19 ARG HB2 H 1 1.82 0.2 . 2 . . . . . . . . . 5082 1 121 . 1 1 19 19 ARG HB3 H 1 1.74 0.2 . 2 . . . . . . . . . 5082 1 122 . 1 1 19 19 ARG HG2 H 1 1.61 0.2 . 1 . . . . . . . . . 5082 1 123 . 1 1 19 19 ARG HG3 H 1 1.61 0.2 . 1 . . . . . . . . . 5082 1 124 . 1 1 19 19 ARG HD2 H 1 3.22 0.2 . 1 . . . . . . . . . 5082 1 125 . 1 1 19 19 ARG HD3 H 1 3.22 0.2 . 1 . . . . . . . . . 5082 1 126 . 1 1 19 19 ARG HE H 1 7.21 0.2 . 1 . . . . . . . . . 5082 1 127 . 1 1 20 20 CYS H H 1 9.11 0.2 . 1 . . . . . . . . . 5082 1 128 . 1 1 20 20 CYS HA H 1 4.89 0.2 . 1 . . . . . . . . . 5082 1 129 . 1 1 20 20 CYS HB2 H 1 2.85 0.2 . 1 . . . . . . . . . 5082 1 130 . 1 1 20 20 CYS HB3 H 1 2.58 0.2 . 1 . . . . . . . . . 5082 1 131 . 1 1 21 21 LYS H H 1 9.51 0.2 . 1 . . . . . . . . . 5082 1 132 . 1 1 21 21 LYS HA H 1 4.60 0.2 . 1 . . . . . . . . . 5082 1 133 . 1 1 21 21 LYS HB2 H 1 1.94 0.2 . 1 . . . . . . . . . 5082 1 134 . 1 1 21 21 LYS HB3 H 1 1.94 0.2 . 1 . . . . . . . . . 5082 1 135 . 1 1 21 21 LYS HG2 H 1 1.31 0.2 . 1 . . . . . . . . . 5082 1 136 . 1 1 21 21 LYS HG3 H 1 1.31 0.2 . 1 . . . . . . . . . 5082 1 137 . 1 1 21 21 LYS HD2 H 1 1.72 0.2 . 2 . . . . . . . . . 5082 1 138 . 1 1 21 21 LYS HD3 H 1 1.65 0.2 . 2 . . . . . . . . . 5082 1 139 . 1 1 21 21 LYS HE2 H 1 2.94 0.2 . 1 . . . . . . . . . 5082 1 140 . 1 1 21 21 LYS HE3 H 1 2.94 0.2 . 1 . . . . . . . . . 5082 1 141 . 1 1 21 21 LYS HZ1 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 142 . 1 1 21 21 LYS HZ2 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 143 . 1 1 21 21 LYS HZ3 H 1 7.63 0.2 . 2 . . . . . . . . . 5082 1 144 . 1 1 22 22 CYS H H 1 8.95 0.2 . 1 . . . . . . . . . 5082 1 145 . 1 1 22 22 CYS HA H 1 5.20 0.2 . 1 . . . . . . . . . 5082 1 146 . 1 1 22 22 CYS HB2 H 1 3.55 0.2 . 1 . . . . . . . . . 5082 1 147 . 1 1 22 22 CYS HB3 H 1 2.65 0.2 . 1 . . . . . . . . . 5082 1 148 . 1 1 23 23 TYR H H 1 8.16 0.2 . 1 . . . . . . . . . 5082 1 149 . 1 1 23 23 TYR HA H 1 4.62 0.2 . 1 . . . . . . . . . 5082 1 150 . 1 1 23 23 TYR HB2 H 1 3.05 0.2 . 1 . . . . . . . . . 5082 1 151 . 1 1 23 23 TYR HB3 H 1 2.92 0.2 . 1 . . . . . . . . . 5082 1 152 . 1 1 23 23 TYR HD1 H 1 7.05 0.2 . 1 . . . . . . . . . 5082 1 153 . 1 1 23 23 TYR HD2 H 1 7.05 0.2 . 1 . . . . . . . . . 5082 1 154 . 1 1 23 23 TYR HE1 H 1 6.66 0.2 . 1 . . . . . . . . . 5082 1 155 . 1 1 23 23 TYR HE2 H 1 6.66 0.2 . 1 . . . . . . . . . 5082 1 stop_ save_