data_5913 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5913 _Entry.Title ; NMR SOLUTION STRUCTURE OF CN12, A NOVEL ALPHA-SCORPION TOXIN FROM CENTRUROIDES NOXIUS, SHOWING THE IMPORTANCE OF SURFACE CHARGE DISTRIBUTION FOR NA+-CHANNEL AFINITY. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-20 _Entry.Accession_date 2003-08-20 _Entry.Last_release_date 2004-08-30 _Entry.Original_release_date 2004-08-30 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 F. 'DEL RIO-PORTILLA' . . . 5913 2 L. POSSANI . D. . 5913 3 E. HERNANDEZ-MARIN . . . 5913 4 E. WANKE . . . 5913 5 G. PIMIENTA . . . 5913 6 F. CORONAS . V. . 5913 7 F. ZAMUDIO . Z. . 5913 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID coupling_constants 1 5913 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'coupling constants' 22 5913 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-08-30 2003-08-20 original author . 5913 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1PE4 'BMRB Entry Tracking System' 5913 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5913 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15182366 _Citation.Full_citation . _Citation.Title ; NMR solution structure of Cn12, a novel peptide from the Mexican scorpion Centruroides noxius with a typical beta-toxin sequence but with alpha-like physiological activity ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 271 _Citation.Journal_issue 12 _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 2504 _Citation.Page_last 2516 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 F. 'DEL RIO-PORTILLA' . . . 5913 1 2 E. HERNANDEZ-MARIN . . . 5913 1 3 G. PIMIENTA . . . 5913 1 4 F. CORONAS . V. . 5913 1 5 F. ZAMUDIO . Z. . 5913 1 6 R. 'Rodriguez de la Vega' . C. . 5913 1 7 E. Wanke . . . 5913 1 8 L. Possani . D. . 5913 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CENTRUROIDES NOXIUS' 5913 1 'SCORPION TOXIN' 5913 1 'SODIUM CHANNELS ALPHA TOXIN' 5913 1 TOXIN 5913 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Neurotoxin_Cn11 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Neurotoxin_Cn11 _Assembly.Entry_ID 5913 _Assembly.ID 1 _Assembly.Name 'Neurotoxin Cn11' _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 5913 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 'Neurotoxin Cn11' 1 $Neurotoxin_Cn11 . . . . . . . . . 5913 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 single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 65 65 SG . . . . . . . . . . 5913 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . 5913 1 3 disulfide single . 1 . 1 CYS 25 25 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 5913 1 4 disulfide single . 1 . 1 CYS 29 29 SG . 1 . 1 CYS 47 47 SG . . . . . . . . . . 5913 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 . PDB 1PE4 . . . . . . 5913 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neurotoxin Cn11' abbreviation 5913 1 'Neurotoxin Cn11' system 5913 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neurotoxin_Cn11 _Entity.Sf_category entity _Entity.Sf_framecode Neurotoxin_Cn11 _Entity.Entry_ID 5913 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neurotoxin Cn11' _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 ; RDGYPLASNGCKFGCSGLGE NNPTCNHVCEKKAGSDYGYC YAWTCYCEHVAEGTVLWGDS GTGPCRS ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1PE4 . "Solution Structure Of Toxin Cn12 From Centruroides Noxius Alfa Scorpion Toxin Acting On Sodium Channels. Nmr Structure" . . . . . 100.00 67 100.00 100.00 2.75e-40 . . . . 5913 1 2 no SP P63019 . "RecName: Full=Alpha-toxin Cn12 [Centruroides noxius]" . . . . . 100.00 67 100.00 100.00 2.75e-40 . . . . 5913 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neurotoxin Cn11' abbreviation 5913 1 'Neurotoxin Cn11' common 5913 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 . ARG . 5913 1 2 . ASP . 5913 1 3 . GLY . 5913 1 4 . TYR . 5913 1 5 . PRO . 5913 1 6 . LEU . 5913 1 7 . ALA . 5913 1 8 . SER . 5913 1 9 . ASN . 5913 1 10 . GLY . 5913 1 11 . CYS . 5913 1 12 . LYS . 5913 1 13 . PHE . 5913 1 14 . GLY . 5913 1 15 . CYS . 5913 1 16 . SER . 5913 1 17 . GLY . 5913 1 18 . LEU . 5913 1 19 . GLY . 5913 1 20 . GLU . 5913 1 21 . ASN . 5913 1 22 . ASN . 5913 1 23 . PRO . 5913 1 24 . THR . 5913 1 25 . CYS . 5913 1 26 . ASN . 5913 1 27 . HIS . 5913 1 28 . VAL . 5913 1 29 . CYS . 5913 1 30 . GLU . 5913 1 31 . LYS . 5913 1 32 . LYS . 5913 1 33 . ALA . 5913 1 34 . GLY . 5913 1 35 . SER . 5913 1 36 . ASP . 5913 1 37 . TYR . 5913 1 38 . GLY . 5913 1 39 . TYR . 5913 1 40 . CYS . 5913 1 41 . TYR . 5913 1 42 . ALA . 5913 1 43 . TRP . 5913 1 44 . THR . 5913 1 45 . CYS . 5913 1 46 . TYR . 5913 1 47 . CYS . 5913 1 48 . GLU . 5913 1 49 . HIS . 5913 1 50 . VAL . 5913 1 51 . ALA . 5913 1 52 . GLU . 5913 1 53 . GLY . 5913 1 54 . THR . 5913 1 55 . VAL . 5913 1 56 . LEU . 5913 1 57 . TRP . 5913 1 58 . GLY . 5913 1 59 . ASP . 5913 1 60 . SER . 5913 1 61 . GLY . 5913 1 62 . THR . 5913 1 63 . GLY . 5913 1 64 . PRO . 5913 1 65 . CYS . 5913 1 66 . ARG . 5913 1 67 . SER . 5913 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 . ARG 1 1 5913 1 . ASP 2 2 5913 1 . GLY 3 3 5913 1 . TYR 4 4 5913 1 . PRO 5 5 5913 1 . LEU 6 6 5913 1 . ALA 7 7 5913 1 . SER 8 8 5913 1 . ASN 9 9 5913 1 . GLY 10 10 5913 1 . CYS 11 11 5913 1 . LYS 12 12 5913 1 . PHE 13 13 5913 1 . GLY 14 14 5913 1 . CYS 15 15 5913 1 . SER 16 16 5913 1 . GLY 17 17 5913 1 . LEU 18 18 5913 1 . GLY 19 19 5913 1 . GLU 20 20 5913 1 . ASN 21 21 5913 1 . ASN 22 22 5913 1 . PRO 23 23 5913 1 . THR 24 24 5913 1 . CYS 25 25 5913 1 . ASN 26 26 5913 1 . HIS 27 27 5913 1 . VAL 28 28 5913 1 . CYS 29 29 5913 1 . GLU 30 30 5913 1 . LYS 31 31 5913 1 . LYS 32 32 5913 1 . ALA 33 33 5913 1 . GLY 34 34 5913 1 . SER 35 35 5913 1 . ASP 36 36 5913 1 . TYR 37 37 5913 1 . GLY 38 38 5913 1 . TYR 39 39 5913 1 . CYS 40 40 5913 1 . TYR 41 41 5913 1 . ALA 42 42 5913 1 . TRP 43 43 5913 1 . THR 44 44 5913 1 . CYS 45 45 5913 1 . TYR 46 46 5913 1 . CYS 47 47 5913 1 . GLU 48 48 5913 1 . HIS 49 49 5913 1 . VAL 50 50 5913 1 . ALA 51 51 5913 1 . GLU 52 52 5913 1 . GLY 53 53 5913 1 . THR 54 54 5913 1 . VAL 55 55 5913 1 . LEU 56 56 5913 1 . TRP 57 57 5913 1 . GLY 58 58 5913 1 . ASP 59 59 5913 1 . SER 60 60 5913 1 . GLY 61 61 5913 1 . THR 62 62 5913 1 . GLY 63 63 5913 1 . PRO 64 64 5913 1 . CYS 65 65 5913 1 . ARG 66 66 5913 1 . SER 67 67 5913 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 5913 _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 $Neurotoxin_Cn11 . 6878 organism . 'Centruroides noxius' 'Mexican scorpion' . . Eukaryota Metazoa Centruroides noxius . . . . . . . . . . . . . . . . . . . . . 5913 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 5913 _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 $Neurotoxin_Cn11 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5913 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5913 _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 'Neurotoxin Cn11' . . . 1 $Neurotoxin_Cn11 . . 0.6 . . mM . . . . 5913 1 2 H2O . . . . . . . 90 . . % . . . . 5913 1 3 D2O . . . . . . . 10 . . % . . . . 5913 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5913 _Sample.ID 2 _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 'Neurotoxin Cn11' . . . 1 $Neurotoxin_Cn11 . . 0.6 . . mM . . . . 5913 2 2 D2O . . . . . . . 100 . . % . . . . 5913 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5913 _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 3.1 . n/a 5913 1 pressure 1 . atm 5913 1 temperature 300 . K 5913 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5913 _Software.ID 1 _Software.Name CNS _Software.Version 1.1 _Software.Details BRUNGER loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5913 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5913 _Software.ID 2 _Software.Name NMRPipe _Software.Version 1 _Software.Details DELAGLIO loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5913 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5913 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1c _Software.Details VARIAN loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5913 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5913 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer VARIAN _NMR_spectrometer.Model 'UNITY PLUS' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5913 _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 VARIAN 'UNITY PLUS' . 500 . . . 5913 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 5913 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 'DQF COSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5913 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5913 1 3 'AND 2D NOSEY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5913 1 4 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5913 1 5 'AND 2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5913 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5913 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'DQF COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5913 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5913 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 'AND 2D NOSEY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5913 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5913 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 'AND 2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 5913 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5913 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 9 9 ASN H H 1 . . 1 1 9 9 ASN HA H 1 . 7.32 . . 1.0 . . . . . . . . . . . 5913 1 2 3JHNHA . 1 1 11 11 CYS H H 1 . . 1 1 11 11 CYS HA H 1 . 10.07 . . 1.0 . . . . . . . . . . . 5913 1 3 3JHNHA . 1 1 13 13 PHE H H 1 . . 1 1 13 13 PHE HA H 1 . 8.93 . . 1.0 . . . . . . . . . . . 5913 1 4 3JHNHA . 1 1 18 18 LEU H H 1 . . 1 1 18 18 LEU HA H 1 . 4.58 . . 1.0 . . . . . . . . . . . 5913 1 5 3JHNHA . 1 1 21 21 ASN H H 1 . . 1 1 21 21 ASN HA H 1 . 5.00 . . 1.0 . . . . . . . . . . . 5913 1 6 3JHNHA . 1 1 26 26 ASN H H 1 . . 1 1 26 26 ASN HA H 1 . 4.36 . . 1.0 . . . . . . . . . . . 5913 1 7 3JHNHA . 1 1 27 27 HIS H H 1 . . 1 1 27 27 HIS HA H 1 . 4.13 . . 1.0 . . . . . . . . . . . 5913 1 8 3JHNHA . 1 1 28 28 VAL H H 1 . . 1 1 28 28 VAL HA H 1 . 6.40 . . 1.0 . . . . . . . . . . . 5913 1 9 3JHNHA . 1 1 29 29 CYS H H 1 . . 1 1 29 29 CYS HA H 1 . 3.65 . . 1.0 . . . . . . . . . . . 5913 1 10 3JHNHA . 1 1 30 30 GLU H H 1 . . 1 1 30 30 GLU HA H 1 . 4.58 . . 1.0 . . . . . . . . . . . 5913 1 11 3JHNHA . 1 1 33 33 ALA H H 1 . . 1 1 33 33 ALA HA H 1 . 9.61 . . 1.0 . . . . . . . . . . . 5913 1 12 3JHNHA . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER HA H 1 . 9.16 . . 1.0 . . . . . . . . . . . 5913 1 13 3JHNHA . 1 1 37 37 TYR H H 1 . . 1 1 37 37 TYR HA H 1 . 8.01 . . 1.0 . . . . . . . . . . . 5913 1 14 3JHNHA . 1 1 41 41 TYR H H 1 . . 1 1 41 41 TYR HA H 1 . 7.78 . . 1.0 . . . . . . . . . . . 5913 1 15 3JHNHA . 1 1 43 43 TRP H H 1 . . 1 1 43 43 TRP HA H 1 . 5.72 . . 1.0 . . . . . . . . . . . 5913 1 16 3JHNHA . 1 1 44 44 THR H H 1 . . 1 1 44 44 THR HA H 1 . 10.00 . . 1.0 . . . . . . . . . . . 5913 1 17 3JHNHA . 1 1 46 46 TYR H H 1 . . 1 1 46 46 TYR HA H 1 . 8.93 . . 1.0 . . . . . . . . . . . 5913 1 18 3JHNHA . 1 1 47 47 CYS H H 1 . . 1 1 47 47 CYS HA H 1 . 9.61 . . 1.0 . . . . . . . . . . . 5913 1 19 3JHNHA . 1 1 48 48 GLU H H 1 . . 1 1 48 48 GLU HA H 1 . 12.36 . . 1.0 . . . . . . . . . . . 5913 1 20 3JHNHA . 1 1 54 54 THR H H 1 . . 1 1 54 54 THR HA H 1 . 5.71 . . 1.0 . . . . . . . . . . . 5913 1 21 3JHNHA . 1 1 59 59 ASP H H 1 . . 1 1 59 59 ASP HA H 1 . 6.64 . . 1.0 . . . . . . . . . . . 5913 1 22 3JHNHA . 1 1 62 62 THR H H 1 . . 1 1 62 62 THR HA H 1 . 6.19 . . 1.0 . . . . . . . . . . . 5913 1 stop_ save_