data_20048 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20048 _Entry.Title ; NMR solution structure of an analgesic Mu-contoxin KIIIA ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2008-09-28 _Entry.Accession_date 2008-09-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Keith Khoo . K. . 20048 2 Zhiping Feng . . . 20048 3 Raymond Norton . S. . 20048 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Mu-conotoxin . 20048 'sodium channel blocker' . 20048 toxin . 20048 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20048 conformer_family_coord_set 1 20048 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 20048 '15N chemical shifts' 15 20048 '1H chemical shifts' 93 20048 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 3 . . 2010-06-03 2008-09-28 update BMRB 'edit assembly name' 20048 2 . . 2009-05-18 2008-09-28 update BMRB 'complete entry citation' 20048 1 . . 2009-04-04 2008-09-28 original author 'original release' 20048 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 20049 Mu-KIIIA[C1A,C9A] 20048 PDB 2LXG 'BMRB Entry Tracking System' 20048 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20048 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19170536 _Citation.Full_citation . _Citation.Title 'Structure of the Analgesic mu-Conotoxin KIIIA and Effects on the Structure and Function of Disulfide Deletion' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 6 _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 1210 _Citation.Page_last 1219 _Citation.Year 2009 _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.Entry_ID _Citation_author.Citation_ID 1 Keith Khoo . K. . 20048 1 2 Zhi-Ping Feng . . . 20048 1 3 Brian Smith . J. . 20048 1 4 Min-Min Zhang . . . 20048 1 5 Doju Yoshikami . . . 20048 1 6 Baldomero Olivera . M. . 20048 1 7 Grzegorz Bulaj . . . 20048 1 8 Raymond Norton . S. . 20048 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20048 _Assembly.ID 1 _Assembly.Name 'Mu-contoxin KIIIA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _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 KIIIA 1 $KIIIA A . yes native no no . . . 20048 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_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_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide 1 . 1 entity 1 CYS 1 1 SG . 1 entity 1 CYS 9 9 SG . . . . . . . . . . 20048 1 2 disulfide 1 . 1 entity 1 CYS 2 2 SG . 1 entity 1 CYS 15 15 SG . . . . . . . . . . 20048 1 3 disulfide 1 . 1 entity 1 CYS 4 4 SG . 1 entity 1 CYS 16 16 SG . . . . . . . . . . 20048 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_KIIIA _Entity.Sf_category entity _Entity.Sf_framecode KIIIA _Entity.Entry_ID 20048 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name KIIIA _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 CCNCSSKWCRDHSRCC _Entity.Polymer_seq_one_letter_code CCNCSSKWCRDHSRCC _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 16 _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 1895.206 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Disulfide pairings Cys1-Cys9 , Cys2-Cys15 , Cys4-Cys16 ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 2LXG . "Nmr Solution Structure Of Mu-conotoxin Kiiia" . . . . . 100.00 17 100.00 100.00 1.20e+00 . . . . 20048 1 2 no SP P0C195 . "RecName: Full=Mu-conotoxin KIIIA; Flags: Precursor [Conus kinoshitai]" . . . . . 100.00 18 100.00 100.00 1.07e+00 . . . . 20048 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 . CYS . 20048 1 2 . CYS . 20048 1 3 . ASN . 20048 1 4 . CYS . 20048 1 5 . SER . 20048 1 6 . SER . 20048 1 7 . LYS . 20048 1 8 . TRP . 20048 1 9 . CYS . 20048 1 10 . ARG . 20048 1 11 . ASP . 20048 1 12 . HIS . 20048 1 13 . SER . 20048 1 14 . ARG . 20048 1 15 . CYS . 20048 1 16 . CYS . 20048 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 . CYS 1 1 20048 1 . CYS 2 2 20048 1 . ASN 3 3 20048 1 . CYS 4 4 20048 1 . SER 5 5 20048 1 . SER 6 6 20048 1 . LYS 7 7 20048 1 . TRP 8 8 20048 1 . CYS 9 9 20048 1 . ARG 10 10 20048 1 . ASP 11 11 20048 1 . HIS 12 12 20048 1 . SER 13 13 20048 1 . ARG 14 14 20048 1 . CYS 15 15 20048 1 . CYS 16 16 20048 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 20048 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $KIIIA . 376876 organism . . 'Conus kinoshitai' . . Eukaryota Conidae Conus kinoshitai . . . . . . . . . . . . . . . . . . . . . 20048 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 20048 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $KIIIA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20048 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_KIIIA_H2O _Sample.Sf_category sample _Sample.Sf_framecode KIIIA_H2O _Sample.Entry_ID 20048 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '94% H2O/6% 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 KIIIA 'natural abundance' . . 1 $KIIIA . . 2.6 . . mM . . . . 20048 1 stop_ save_ save_KIIIA_D2O _Sample.Sf_category sample _Sample.Sf_framecode KIIIA_D2O _Sample.Entry_ID 20048 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 KIIIA 'natural abundance' . . 1 $KIIIA . . 2.3 . . mM . . . . 20048 2 stop_ save_ ####################### # Sample conditions # ####################### save_pH_2.9_278_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_2.9_278_K _Sample_condition_list.Entry_ID 20048 _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 2.9 . pH 20048 1 temperature 278 . K 20048 1 stop_ save_ save_pH_2.9_283_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_2.9_283_K _Sample_condition_list.Entry_ID 20048 _Sample_condition_list.ID 2 _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 2.9 . pH 20048 2 temperature 283 . K 20048 2 stop_ save_ save_pH_4.8_278_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.8_278_K _Sample_condition_list.Entry_ID 20048 _Sample_condition_list.ID 3 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.8 . pH 20048 3 temperature 278 . K 20048 3 stop_ save_ save_pH_4.8_293_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.8_293_K _Sample_condition_list.Entry_ID 20048 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.8 . pH 20048 4 temperature 293 . K 20048 4 stop_ save_ save_pH_5.3_278_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_5.3_278_K _Sample_condition_list.Entry_ID 20048 _Sample_condition_list.ID 5 _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 5.3 . pH 20048 5 temperature 278 . K 20048 5 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 20048 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 20048 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 20048 1 processing 20048 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 20048 _Software.ID 2 _Software.Name XEASY _Software.Version 1.3.13 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 20048 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20048 2 'peak picking' 20048 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20048 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20048 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20048 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 20048 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 20048 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 20048 4 refinement 20048 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 20048 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 20048 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 20048 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 20048 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 20048 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 20048 _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 Spectrometer_1 Bruker DRX . 600 . . . 20048 1 2 Spectrometer_2 Bruker Avance . 500 . . . 20048 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 20048 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 2 $pH_2.9_283_K . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 20048 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 3 $pH_4.8_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 7 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $KIIIA_H2O isotropic . . 1 $pH_2.9_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $KIIIA_D2O isotropic . . 5 $pH_5.3_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $KIIIA_D2O isotropic . . 5 $pH_5.3_278_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20048 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20048 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 5.004 internal indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 20048 1 H 1 water protons . . . . ppm 5.004 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 20048 1 N 15 water protons . . . . ppm 5.004 internal indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 20048 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 20048 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.8_278_K _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 1 '2D 1H-15N HSQC' . . . 20048 1 2 '2D 1H-13C HSQC' . . . 20048 1 3 '2D 1H-1H TOCSY' . . . 20048 1 5 '2D 1H-1H NOESY' . . . 20048 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.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 CYS HA H 1 4.54 . . 1 . . . . 1 CYS HA . 20048 1 2 . 1 1 1 1 CYS HB2 H 1 3.39 . . 2 . . . . 1 CYS HB2 . 20048 1 3 . 1 1 1 1 CYS HB3 H 1 3.17 . . 2 . . . . 1 CYS HB3 . 20048 1 4 . 1 1 2 2 CYS H H 1 7.79 . . 1 . . . . 2 CYS H . 20048 1 5 . 1 1 2 2 CYS HA H 1 4.87 . . 1 . . . . 2 CYS HA . 20048 1 6 . 1 1 2 2 CYS HB2 H 1 3.81 . . 2 . . . . 2 CYS HB2 . 20048 1 7 . 1 1 2 2 CYS HB3 H 1 3.10 . . 2 . . . . 2 CYS HB3 . 20048 1 8 . 1 1 2 2 CYS CA C 13 53.6 . . 1 . . . . 2 CYS CA . 20048 1 9 . 1 1 2 2 CYS N N 15 118.3 . . 1 . . . . 2 CYS N . 20048 1 10 . 1 1 3 3 ASN H H 1 8.55 . . 1 . . . . 3 ASN H . 20048 1 11 . 1 1 3 3 ASN HA H 1 4.60 . . 1 . . . . 3 ASN HA . 20048 1 12 . 1 1 3 3 ASN HB2 H 1 3.12 . . 2 . . . . 3 ASN HB2 . 20048 1 13 . 1 1 3 3 ASN HB3 H 1 2.82 . . 2 . . . . 3 ASN HB3 . 20048 1 14 . 1 1 3 3 ASN HD21 H 1 7.84 . . 2 . . . . 3 ASN HD21 . 20048 1 15 . 1 1 3 3 ASN HD22 H 1 7.16 . . 2 . . . . 3 ASN HD22 . 20048 1 16 . 1 1 3 3 ASN CA C 13 53.2 . . 1 . . . . 3 ASN CA . 20048 1 17 . 1 1 3 3 ASN N N 15 115.0 . . 5 . . . . 3 ASN N . 20048 1 18 . 1 1 4 4 CYS H H 1 8.85 . . 1 . . . . 4 CYS H . 20048 1 19 . 1 1 4 4 CYS HA H 1 4.16 . . 1 . . . . 4 CYS HA . 20048 1 20 . 1 1 4 4 CYS HB2 H 1 3.22 . . 2 . . . . 4 CYS HB2 . 20048 1 21 . 1 1 4 4 CYS HB3 H 1 2.91 . . 2 . . . . 4 CYS HB3 . 20048 1 22 . 1 1 4 4 CYS CA C 13 57.7 . . 1 . . . . 4 CYS CA . 20048 1 23 . 1 1 4 4 CYS N N 15 125.9 . . 1 . . . . 4 CYS N . 20048 1 24 . 1 1 5 5 SER H H 1 8.60 . . 1 . . . . 5 SER H . 20048 1 25 . 1 1 5 5 SER HA H 1 4.33 . . 1 . . . . 5 SER HA . 20048 1 26 . 1 1 5 5 SER HB2 H 1 3.94 . . 2 . . . . 5 SER HB2 . 20048 1 27 . 1 1 5 5 SER HB3 H 1 3.94 . . 2 . . . . 5 SER HB3 . 20048 1 28 . 1 1 5 5 SER CA C 13 60.3 . . 1 . . . . 5 SER CA . 20048 1 29 . 1 1 5 5 SER N N 15 116.4 . . 1 . . . . 5 SER N . 20048 1 30 . 1 1 6 6 SER H H 1 8.19 . . 1 . . . . 6 SER H . 20048 1 31 . 1 1 6 6 SER HA H 1 4.76 . . 1 . . . . 6 SER HA . 20048 1 32 . 1 1 6 6 SER HB2 H 1 4.33 . . 2 . . . . 6 SER HB2 . 20048 1 33 . 1 1 6 6 SER HB3 H 1 4.14 . . 2 . . . . 6 SER HB3 . 20048 1 34 . 1 1 6 6 SER HG H 1 6.27 . . 1 . . . . 6 SER HG . 20048 1 35 . 1 1 6 6 SER CA C 13 56.0 . . 1 . . . . 6 SER CA . 20048 1 36 . 1 1 6 6 SER N N 15 117.8 . . 1 . . . . 6 SER N . 20048 1 37 . 1 1 7 7 LYS H H 1 9.26 . . 1 . . . . 7 LYS H . 20048 1 38 . 1 1 7 7 LYS HA H 1 3.73 . . 1 . . . . 7 LYS HA . 20048 1 39 . 1 1 7 7 LYS HB2 H 1 1.91 . . 2 . . . . 7 LYS HB2 . 20048 1 40 . 1 1 7 7 LYS HB3 H 1 1.91 . . 2 . . . . 7 LYS HB3 . 20048 1 41 . 1 1 7 7 LYS HD2 H 1 1.75 . . 2 . . . . 7 LYS HD2 . 20048 1 42 . 1 1 7 7 LYS HD3 H 1 1.67 . . 2 . . . . 7 LYS HD3 . 20048 1 43 . 1 1 7 7 LYS HE2 H 1 3.07 . . 2 . . . . 7 LYS HE2 . 20048 1 44 . 1 1 7 7 LYS HE3 H 1 3.07 . . 2 . . . . 7 LYS HE3 . 20048 1 45 . 1 1 7 7 LYS HG2 H 1 1.44 . . 2 . . . . 7 LYS HG2 . 20048 1 46 . 1 1 7 7 LYS HG3 H 1 1.44 . . 2 . . . . 7 LYS HG3 . 20048 1 47 . 1 1 7 7 LYS HZ1 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 48 . 1 1 7 7 LYS HZ2 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 49 . 1 1 7 7 LYS HZ3 H 1 7.82 . . 1 . . . . 7 LYS QZ . 20048 1 50 . 1 1 7 7 LYS CA C 13 60.0 . . 1 . . . . 7 LYS CA . 20048 1 51 . 1 1 7 7 LYS N N 15 132.0 . . 1 . . . . 7 LYS N . 20048 1 52 . 1 1 8 8 TRP H H 1 8.54 . . 1 . . . . 8 TRP H . 20048 1 53 . 1 1 8 8 TRP HA H 1 4.30 . . 1 . . . . 8 TRP HA . 20048 1 54 . 1 1 8 8 TRP HB2 H 1 3.44 . . 2 . . . . 8 TRP HB2 . 20048 1 55 . 1 1 8 8 TRP HB3 H 1 3.13 . . 2 . . . . 8 TRP HB3 . 20048 1 56 . 1 1 8 8 TRP HD1 H 1 7.19 . . 1 . . . . 8 TRP HD1 . 20048 1 57 . 1 1 8 8 TRP HE1 H 1 10.06 . . 1 . . . . 8 TRP HE1 . 20048 1 58 . 1 1 8 8 TRP HE3 H 1 7.52 . . 1 . . . . 8 TRP HE3 . 20048 1 59 . 1 1 8 8 TRP HH2 H 1 7.11 . . 4 . . . . 8 TRP HH2 . 20048 1 60 . 1 1 8 8 TRP HZ2 H 1 7.15 . . 1 . . . . 8 TRP HZ2 . 20048 1 61 . 1 1 8 8 TRP HZ3 H 1 7.10 . . 4 . . . . 8 TRP HZ3 . 20048 1 62 . 1 1 8 8 TRP CA C 13 62.2 . . 1 . . . . 8 TRP CA . 20048 1 63 . 1 1 8 8 TRP N N 15 118.1 . . 5 . . . . 8 TRP N . 20048 1 64 . 1 1 9 9 CYS H H 1 7.57 . . 1 . . . . 9 CYS H . 20048 1 65 . 1 1 9 9 CYS HA H 1 4.32 . . 1 . . . . 9 CYS HA . 20048 1 66 . 1 1 9 9 CYS HB2 H 1 3.37 . . 2 . . . . 9 CYS HB2 . 20048 1 67 . 1 1 9 9 CYS HB3 H 1 3.30 . . 2 . . . . 9 CYS HB3 . 20048 1 68 . 1 1 9 9 CYS CA C 13 58.3 . . 1 . . . . 9 CYS CA . 20048 1 69 . 1 1 9 9 CYS N N 15 117.6 . . 5 . . . . 9 CYS N . 20048 1 70 . 1 1 10 10 ARG H H 1 7.96 . . 1 . . . . 10 ARG H . 20048 1 71 . 1 1 10 10 ARG HA H 1 3.81 . . 1 . . . . 10 ARG HA . 20048 1 72 . 1 1 10 10 ARG HB2 H 1 2.00 . . 2 . . . . 10 ARG HB2 . 20048 1 73 . 1 1 10 10 ARG HB3 H 1 1.81 . . 2 . . . . 10 ARG HB3 . 20048 1 74 . 1 1 10 10 ARG HD2 H 1 3.52 . . 2 . . . . 10 ARG HD2 . 20048 1 75 . 1 1 10 10 ARG HD3 H 1 3.19 . . 2 . . . . 10 ARG HD3 . 20048 1 76 . 1 1 10 10 ARG HE H 1 7.57 . . 1 . . . . 10 ARG HE . 20048 1 77 . 1 1 10 10 ARG HG2 H 1 1.97 . . 2 . . . . 10 ARG HG2 . 20048 1 78 . 1 1 10 10 ARG HG3 H 1 1.51 . . 2 . . . . 10 ARG HG3 . 20048 1 79 . 1 1 10 10 ARG CA C 13 60.2 . . 1 . . . . 10 ARG CA . 20048 1 80 . 1 1 10 10 ARG N N 15 119.2 . . 1 . . . . 10 ARG N . 20048 1 81 . 1 1 11 11 ASP H H 1 8.22 . . 1 . . . . 11 ASP H . 20048 1 82 . 1 1 11 11 ASP HA H 1 4.33 . . 1 . . . . 11 ASP HA . 20048 1 83 . 1 1 11 11 ASP HB2 H 1 2.31 . . 2 . . . . 11 ASP HB2 . 20048 1 84 . 1 1 11 11 ASP HB3 H 1 2.04 . . 2 . . . . 11 ASP HB3 . 20048 1 85 . 1 1 11 11 ASP CA C 13 54.5 . . 1 . . . . 11 ASP CA . 20048 1 86 . 1 1 11 11 ASP N N 15 114.2 . . 1 . . . . 11 ASP N . 20048 1 87 . 1 1 12 12 HIS H H 1 7.59 . . 1 . . . . 12 HIS H . 20048 1 88 . 1 1 12 12 HIS HA H 1 4.63 . . 1 . . . . 12 HIS HA . 20048 1 89 . 1 1 12 12 HIS HB2 H 1 3.09 . . 2 . . . . 12 HIS HB2 . 20048 1 90 . 1 1 12 12 HIS HB3 H 1 1.89 . . 2 . . . . 12 HIS HB3 . 20048 1 91 . 1 1 12 12 HIS HD2 H 1 6.73 . . 1 . . . . 12 HIS HD2 . 20048 1 92 . 1 1 12 12 HIS HE1 H 1 7.97 . . 1 . . . . 12 HIS HE1 . 20048 1 93 . 1 1 12 12 HIS CA C 13 55.9 . . 1 . . . . 12 HIS CA . 20048 1 94 . 1 1 12 12 HIS N N 15 114.7 . . 5 . . . . 12 HIS N . 20048 1 95 . 1 1 13 13 SER H H 1 7.70 . . 1 . . . . 13 SER H . 20048 1 96 . 1 1 13 13 SER HA H 1 4.87 . . 1 . . . . 13 SER HA . 20048 1 97 . 1 1 13 13 SER HB2 H 1 4.19 . . 2 . . . . 13 SER HB2 . 20048 1 98 . 1 1 13 13 SER HB3 H 1 4.02 . . 2 . . . . 13 SER HB3 . 20048 1 99 . 1 1 13 13 SER CA C 13 58.2 . . 1 . . . . 13 SER CA . 20048 1 100 . 1 1 13 13 SER N N 15 115.9 . . 1 . . . . 13 SER N . 20048 1 101 . 1 1 14 14 ARG H H 1 9.07 . . 1 . . . . 14 ARG H . 20048 1 102 . 1 1 14 14 ARG HA H 1 4.75 . . 1 . . . . 14 ARG HA . 20048 1 103 . 1 1 14 14 ARG HB2 H 1 2.16 . . 2 . . . . 14 ARG HB2 . 20048 1 104 . 1 1 14 14 ARG HB3 H 1 2.16 . . 2 . . . . 14 ARG HB3 . 20048 1 105 . 1 1 14 14 ARG HD2 H 1 3.21 . . 2 . . . . 14 ARG HD2 . 20048 1 106 . 1 1 14 14 ARG HD3 H 1 3.21 . . 2 . . . . 14 ARG HD3 . 20048 1 107 . 1 1 14 14 ARG HE H 1 7.24 . . 1 . . . . 14 ARG HE . 20048 1 108 . 1 1 14 14 ARG HG2 H 1 1.67 . . 2 . . . . 14 ARG HG2 . 20048 1 109 . 1 1 14 14 ARG HG3 H 1 1.67 . . 2 . . . . 14 ARG HG3 . 20048 1 110 . 1 1 14 14 ARG CA C 13 55.5 . . 1 . . . . 14 ARG CA . 20048 1 111 . 1 1 14 14 ARG N N 15 120.3 . . 1 . . . . 14 ARG N . 20048 1 112 . 1 1 15 15 CYS H H 1 8.26 . . 1 . . . . 15 CYS H . 20048 1 113 . 1 1 15 15 CYS HA H 1 4.69 . . 1 . . . . 15 CYS HA . 20048 1 114 . 1 1 15 15 CYS HB2 H 1 3.49 . . 2 . . . . 15 CYS HB2 . 20048 1 115 . 1 1 15 15 CYS HB3 H 1 3.12 . . 2 . . . . 15 CYS HB3 . 20048 1 116 . 1 1 15 15 CYS CA C 13 56.8 . . 1 . . . . 15 CYS CA . 20048 1 117 . 1 1 15 15 CYS N N 15 115.5 . . 1 . . . . 15 CYS N . 20048 1 118 . 1 1 16 16 CYS H H 1 8.58 . . 1 . . . . 16 CYS H . 20048 1 119 . 1 1 16 16 CYS HA H 1 4.96 . . 1 . . . . 16 CYS HA . 20048 1 120 . 1 1 16 16 CYS HB2 H 1 3.28 . . 2 . . . . 16 CYS HB2 . 20048 1 121 . 1 1 16 16 CYS HB3 H 1 2.86 . . 2 . . . . 16 CYS HB3 . 20048 1 122 . 1 1 16 16 CYS N N 15 120.7 . . 1 . . . . 16 CYS N . 20048 1 stop_ save_ ############################## # Structure determinations # ############################## ########################## # Conformer statistics # ########################## save_conformer_statistics _Conformer_stat_list.Sf_category conformer_statistics _Conformer_stat_list.Sf_framecode conformer_statistics _Conformer_stat_list.Entry_ID 20048 _Conformer_stat_list.ID 1 _Conformer_stat_list.Text_data_format . _Conformer_stat_list.Text_data . _Conformer_stat_list.Original_conformer_stats_file_ID . _Conformer_stat_list.Conf_family_coord_set_ID 1 _Conformer_stat_list.Conf_family_coord_set_label $ensemble_coordinates _Conformer_stat_list.Representative_conformer_ID . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 200 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 13 _Conformer_stat_list.Rep_conformer_selection_criteria 'closest to the average' _Conformer_stat_list.Statistical_struct_param_details . _Conformer_stat_list.Details . save_ ##################################### # Conformer family coordinate set # ##################################### save_ensemble_coordinates _Conformer_family_coord_set.Sf_category conformer_family_coord_set _Conformer_family_coord_set.Sf_framecode ensemble_coordinates _Conformer_family_coord_set.Entry_ID 20048 _Conformer_family_coord_set.ID 1 _Conformer_family_coord_set.File_name . _Conformer_family_coord_set.Constraints_PDB_file_ID . _Conformer_family_coord_set.PDB_accession_code . _Conformer_family_coord_set.Sample_condition_list_ID . _Conformer_family_coord_set.Sample_condition_list_label . _Conformer_family_coord_set.Atom_site_uncertainty_desc . _Conformer_family_coord_set.Atom_site_ordered_flag_desc . _Conformer_family_coord_set.Details . loop_ _Conformer_family_refinement.Refine_method _Conformer_family_refinement.Refine_details _Conformer_family_refinement.Software_ID _Conformer_family_refinement.Software_label _Conformer_family_refinement.Entry_ID _Conformer_family_refinement.Conformer_family_coord_set_ID 'simulated annealing' . . . 20048 1 stop_ save_ ########################### # Constraint Statistics # ########################### save_constraint_statistics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Sf_framecode constraint_statistics _Constraint_stat_list.Entry_ID 20048 _Constraint_stat_list.ID 1 _Constraint_stat_list.Details . _Constraint_stat_list.Text_data_format . _Constraint_stat_list.Text_data . _Constraint_stat_list.Stats_not_available . _Constraint_stat_list.NOE_interproton_dist_evaluation . _Constraint_stat_list.NOE_pseudoatom_corrections . _Constraint_stat_list.NOE_dist_averaging_method r-6 _Constraint_stat_list.ROE_interproton_dist_evaluation . _Constraint_stat_list.ROE_pseudoatom_corrections . _Constraint_stat_list.ROE_dist_averaging_method . _Constraint_stat_list.NOE_tot_num 225 _Constraint_stat_list.RDC_tot_num . _Constraint_stat_list.Dihedral_angle_tot_num 8 _Constraint_stat_list.Protein_dihedral_angle_tot_num 8 _Constraint_stat_list.NA_dihedral_angle_tot_num . _Constraint_stat_list.NOE_intraresidue_tot_num 97 _Constraint_stat_list.NOE_sequential_tot_num 70 _Constraint_stat_list.NOE_medium_range_tot_num 45 _Constraint_stat_list.NOE_long_range_tot_num 13 _Constraint_stat_list.NOE_unique_tot_num . _Constraint_stat_list.NOE_intraresidue_unique_tot_num . _Constraint_stat_list.NOE_sequential_unique_tot_num . _Constraint_stat_list.NOE_medium_range_unique_tot_num . _Constraint_stat_list.NOE_long_range_unique_tot_num . _Constraint_stat_list.NOE_unamb_intramol_tot_num . _Constraint_stat_list.NOE_unamb_intermol_tot_num . _Constraint_stat_list.NOE_ambig_intramol_tot_num . _Constraint_stat_list.NOE_ambig_intermol_tot_num . _Constraint_stat_list.NOE_interentity_tot_num . _Constraint_stat_list.NOE_other_tot_num 0 _Constraint_stat_list.ROE_tot_num . _Constraint_stat_list.ROE_intraresidue_tot_num . _Constraint_stat_list.ROE_sequential_tot_num . _Constraint_stat_list.ROE_medium_range_tot_num . _Constraint_stat_list.ROE_long_range_tot_num . _Constraint_stat_list.ROE_unambig_intramol_tot_num . _Constraint_stat_list.ROE_unambig_intermol_tot_num . _Constraint_stat_list.ROE_ambig_intramol_tot_num . _Constraint_stat_list.ROE_ambig_intermol_tot_num . _Constraint_stat_list.ROE_other_tot_num . _Constraint_stat_list.RDC_HH_tot_num . _Constraint_stat_list.RDC_HNC_tot_num . _Constraint_stat_list.RDC_NH_tot_num . _Constraint_stat_list.RDC_CC_tot_num . _Constraint_stat_list.RDC_CN_i_1_tot_num . _Constraint_stat_list.RDC_CAHA_tot_num . _Constraint_stat_list.RDC_HNHA_tot_num . _Constraint_stat_list.RDC_HNHA_i_1_tot_num . _Constraint_stat_list.RDC_CAC_tot_num . _Constraint_stat_list.RDC_CAN_tot_num . _Constraint_stat_list.RDC_intraresidue_tot_num . _Constraint_stat_list.RDC_sequential_tot_num . _Constraint_stat_list.RDC_medium_range_tot_num . _Constraint_stat_list.RDC_long_range_tot_num . _Constraint_stat_list.RDC_other_tot_num . _Constraint_stat_list.RDC_unambig_intramol_tot_num . _Constraint_stat_list.RDC_unambig_intermol_tot_num . _Constraint_stat_list.RDC_ambig_intramol_tot_num . _Constraint_stat_list.RDC_ambig_intermol_tot_num . _Constraint_stat_list.RDC_intermol_tot_num . _Constraint_stat_list.Protein_phi_angle_tot_num 5 _Constraint_stat_list.Protein_psi_angle_tot_num 0 _Constraint_stat_list.Protein_chi_one_angle_tot_num 3 _Constraint_stat_list.Protein_other_angle_tot_num 0 _Constraint_stat_list.Protein_ambig_dihedral_tot_num 0 _Constraint_stat_list.Protein_other_tot_num . _Constraint_stat_list.NA_alpha_angle_tot_num . _Constraint_stat_list.NA_beta_angle_tot_num . _Constraint_stat_list.NA_gamma_angle_tot_num . _Constraint_stat_list.NA_delta_angle_tot_num . _Constraint_stat_list.NA_epsilon_angle_tot_num . _Constraint_stat_list.NA_chi_angle_tot_num . _Constraint_stat_list.NA_sugar_pucker_tot_num . _Constraint_stat_list.NA_other_angle_tot_num . _Constraint_stat_list.NA_amb_dihedral_angle_tot_num . _Constraint_stat_list.NA_other_tot_num . _Constraint_stat_list.H_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_H_bonds_tot_num . _Constraint_stat_list.SS_bonds_constrained_tot_num . _Constraint_stat_list.Constr_def_SS_bonds_tot_num . _Constraint_stat_list.Derived_coupling_const_tot_num . _Constraint_stat_list.Derived_CACB_chem_shift_tot_num . _Constraint_stat_list.Derived_1H_chem_shifts_tot_num . _Constraint_stat_list.Derived_photo_cidnps_tot_num . _Constraint_stat_list.Derived_paramag_relax_tot_num . _Constraint_stat_list.Assumed_distances_tot_num . _Constraint_stat_list.Assumed_angles_tot_num . _Constraint_stat_list.Constraints_per_residue_avg . _Constraint_stat_list.Constr_violations_per_residue_avg . _Constraint_stat_list.Dist_constr_violat_stat_calc_method . loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 KIIIA-dihedrals.tbl 4 $X-PLOR_NIH . . 'protein dihedral angle' 'Not applicable' . . 20048 1 2 KIIIA-distance.tbl 4 $X-PLOR_NIH . . distance NOE . . 20048 1 stop_ save_