data_6237 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6237 _Entry.Title ; Solution Structure of alpha-Conotoxin OmIA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-14 _Entry.Accession_date 2004-06-14 _Entry.Last_release_date 2007-08-24 _Entry.Original_release_date 2007-08-24 _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 S.-W. Chi . . . 6237 2 D.-H. Kim . . . 6237 3 B. Olivera . M. . 6237 4 J. McIntosh . M. . 6237 5 K.-H. Han . . . 6237 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6237 coupling_constants 1 6237 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 6237 'coupling constants' 11 6237 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 . . 2007-08-24 2004-06-16 original author . 6237 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6237 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16678128 _Citation.Full_citation . _Citation.Title ; Solution conformation of a neuronal nicotinic acetylcholine receptor antagonist alpha-conotoxin OmIA that discriminates alpha3 vs. alpha6 nAChR subtypes ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 345 _Citation.Journal_issue 1 _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 248 _Citation.Page_last 254 _Citation.Year 2006 _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 S.-W. Chi . . . 6237 1 2 D.-H. Kim . . . 6237 1 3 B. Olivera . M. . 6237 1 4 J. McIntosh . M. . 6237 1 5 K.-H. Han . . . 6237 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID alpha-helix 6237 1 beta-turn 6237 1 'C-terminal amidation' 6237 1 'two disulfide bonds' 6237 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_OmIA _Assembly.Sf_category assembly _Assembly.Sf_framecode system_OmIA _Assembly.Entry_ID 6237 _Assembly.ID 1 _Assembly.Name 'alpha-conotoxin OmIA' _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 6237 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 'alpha-conotoxin OmIA' 1 $OmIA . . . native . . . . . 6237 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 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 6237 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 16 16 SG . . . . . . . . . . 6237 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 1VK7 . . . . . . 6237 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'alpha-conotoxin OmIA' system 6237 1 OmIA abbreviation 6237 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_OmIA _Entity.Sf_category entity _Entity.Sf_framecode OmIA _Entity.Entry_ID 6237 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'alpha-conotoxin OmIA' _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 GCCSHPACNVNNPHICGX _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 18 _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 2GCZ . "Solution Structure Of Alpha-Conotoxin Omia" . . . . . 94.12 18 100.00 100.00 2.32e-01 . . . . 6237 1 2 no EMBL CCB84446 . "alpha-conotoxin precursor RegIIA [Conus regius]" . . . . . 94.12 65 100.00 100.00 1.08e-02 . . . . 6237 1 3 no GB AIC77099 . "conotoxin Im1.2 precursor, partial [Conus imperialis]" . . . . . 94.12 39 100.00 100.00 3.20e-02 . . . . 6237 1 4 no SP P0C1R7 . "RecName: Full=Alpha-conotoxin OmIA; Flags: Precursor [Conus omaria]" . . . . . 94.12 17 100.00 100.00 2.36e-01 . . . . 6237 1 5 no SP P85013 . "RecName: Full=Alpha-conotoxin-like Reg2a [Conus regius]" . . . . . 94.12 16 100.00 100.00 2.40e-01 . . . . 6237 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'alpha-conotoxin OmIA' abbreviation 6237 1 'alpha-conotoxin OmIA' common 6237 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 . GLY . 6237 1 2 . CYS . 6237 1 3 . CYS . 6237 1 4 . SER . 6237 1 5 . HIS . 6237 1 6 . PRO . 6237 1 7 . ALA . 6237 1 8 . CYS . 6237 1 9 . ASN . 6237 1 10 . VAL . 6237 1 11 . ASN . 6237 1 12 . ASN . 6237 1 13 . PRO . 6237 1 14 . HIS . 6237 1 15 . ILE . 6237 1 16 . CYS . 6237 1 17 . GLY . 6237 1 18 . NH2 . 6237 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 . GLY 1 1 6237 1 . CYS 2 2 6237 1 . CYS 3 3 6237 1 . SER 4 4 6237 1 . HIS 5 5 6237 1 . PRO 6 6 6237 1 . ALA 7 7 6237 1 . CYS 8 8 6237 1 . ASN 9 9 6237 1 . VAL 10 10 6237 1 . ASN 11 11 6237 1 . ASN 12 12 6237 1 . PRO 13 13 6237 1 . HIS 14 14 6237 1 . ILE 15 15 6237 1 . CYS 16 16 6237 1 . GLY 17 17 6237 1 . NH2 18 18 6237 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 6237 _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 $OmIA . 89429 organism . 'Conus omaria' 'Conus omaria' . . Eukaryota Metazoa Conus omaria . . . . . . . . . . . . . . . . . . . . . 6237 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 6237 _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 $OmIA . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6237 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6237 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 21 12:32:37 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 6237 NH2 N SMILES ACDLabs 10.04 6237 NH2 [NH2] SMILES CACTVS 3.341 6237 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6237 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6237 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6237 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6237 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 6237 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6237 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 6237 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6237 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6237 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 6237 NH2 2 . SING N HN2 no N 2 . 6237 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6237 _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 'alpha-conotoxin OmIA' . . . 1 $OmIA . . 4.8 . . mM . . . . 6237 1 2 H2O . . . . . . . 90 . . % . . . . 6237 1 3 D2O . . . . . . . 10 . . % . . . . 6237 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6237 _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 4.1 . pH 6237 1 pressure 1 . atm 6237 1 temperature 298 . K 6237 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6237 _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 4.1 . pH 6237 2 pressure 1 . atm 6237 2 temperature 288 . K 6237 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6237 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details Varian loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6237 1 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 6237 _Software.ID 2 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details 'Merck & Co Inc' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6237 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6237 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure refinement' 6237 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 6237 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 6237 _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 INOVA . 600 . . . 6237 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 6237 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6237 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6237 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6237 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 6237 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '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_ 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 6237 _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 6237 _NMR_spec_expt.ID 3 _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_ #################### # 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 6237 _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 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6237 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6237 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6237 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 GLY HA2 H 1 3.932 0.01 . 1 . . . . . . . . 6237 1 2 . 1 1 2 2 CYS H H 1 8.938 0.01 . 1 . . . . . . . . 6237 1 3 . 1 1 2 2 CYS HB2 H 1 3.411 0.01 . 2 . . . . . . . . 6237 1 4 . 1 1 2 2 CYS HB3 H 1 2.843 0.01 . 2 . . . . . . . . 6237 1 5 . 1 1 2 2 CYS HA H 1 4.689 0.01 . 1 . . . . . . . . 6237 1 6 . 1 1 3 3 CYS H H 1 8.747 0.01 . 1 . . . . . . . . 6237 1 7 . 1 1 3 3 CYS HB2 H 1 3.331 0.01 . 2 . . . . . . . . 6237 1 8 . 1 1 3 3 CYS HB3 H 1 2.862 0.01 . 2 . . . . . . . . 6237 1 9 . 1 1 3 3 CYS HA H 1 4.437 0.01 . 1 . . . . . . . . 6237 1 10 . 1 1 4 4 SER H H 1 8.038 0.01 . 1 . . . . . . . . 6237 1 11 . 1 1 4 4 SER HB2 H 1 3.838 0.01 . 1 . . . . . . . . 6237 1 12 . 1 1 4 4 SER HB3 H 1 3.838 0.01 . 1 . . . . . . . . 6237 1 13 . 1 1 4 4 SER HA H 1 4.339 0.01 . 1 . . . . . . . . 6237 1 14 . 1 1 5 5 HIS H H 1 8.187 0.01 . 1 . . . . . . . . 6237 1 15 . 1 1 5 5 HIS HB2 H 1 3.351 0.01 . 1 . . . . . . . . 6237 1 16 . 1 1 5 5 HIS HB3 H 1 3.351 0.01 . 1 . . . . . . . . 6237 1 17 . 1 1 5 5 HIS HA H 1 5.198 0.01 . 1 . . . . . . . . 6237 1 18 . 1 1 5 5 HIS HE1 H 1 7.37 0.01 . 3 . . . . . . . . 6237 1 19 . 1 1 6 6 PRO HB2 H 1 2.389 0.01 . 2 . . . . . . . . 6237 1 20 . 1 1 6 6 PRO HB3 H 1 2.151 0.01 . 2 . . . . . . . . 6237 1 21 . 1 1 6 6 PRO HG2 H 1 1.978 0.01 . 2 . . . . . . . . 6237 1 22 . 1 1 6 6 PRO HD2 H 1 4.008 0.01 . 2 . . . . . . . . 6237 1 23 . 1 1 6 6 PRO HD3 H 1 3.884 0.01 . 2 . . . . . . . . 6237 1 24 . 1 1 6 6 PRO HA H 1 4.282 0.01 . 1 . . . . . . . . 6237 1 25 . 1 1 7 7 ALA H H 1 8.477 0.01 . 1 . . . . . . . . 6237 1 26 . 1 1 7 7 ALA HA H 1 4.189 0.01 . 1 . . . . . . . . 6237 1 27 . 1 1 7 7 ALA HB1 H 1 1.365 0.01 . 1 . . . . . . . . 6237 1 28 . 1 1 7 7 ALA HB2 H 1 1.365 0.01 . 1 . . . . . . . . 6237 1 29 . 1 1 7 7 ALA HB3 H 1 1.365 0.01 . 1 . . . . . . . . 6237 1 30 . 1 1 8 8 CYS H H 1 7.695 0.01 . 1 . . . . . . . . 6237 1 31 . 1 1 8 8 CYS HB2 H 1 3.818 0.01 . 2 . . . . . . . . 6237 1 32 . 1 1 8 8 CYS HB3 H 1 3.221 0.01 . 2 . . . . . . . . 6237 1 33 . 1 1 8 8 CYS HA H 1 4.425 0.01 . 1 . . . . . . . . 6237 1 34 . 1 1 9 9 ASN H H 1 8.572 0.01 . 1 . . . . . . . . 6237 1 35 . 1 1 9 9 ASN HB2 H 1 2.933 0.01 . 2 . . . . . . . . 6237 1 36 . 1 1 9 9 ASN HB3 H 1 2.789 0.01 . 2 . . . . . . . . 6237 1 37 . 1 1 9 9 ASN HA H 1 4.519 0.01 . 1 . . . . . . . . 6237 1 38 . 1 1 9 9 ASN HD21 H 1 7.033 0.01 . 2 . . . . . . . . 6237 1 39 . 1 1 9 9 ASN HD22 H 1 7.824 0.01 . 2 . . . . . . . . 6237 1 40 . 1 1 10 10 VAL H H 1 7.955 0.01 . 1 . . . . . . . . 6237 1 41 . 1 1 10 10 VAL HG21 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 42 . 1 1 10 10 VAL HG22 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 43 . 1 1 10 10 VAL HG23 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 44 . 1 1 10 10 VAL HA H 1 3.892 0.01 . 1 . . . . . . . . 6237 1 45 . 1 1 10 10 VAL HB H 1 0.967 0.01 . 1 . . . . . . . . 6237 1 46 . 1 1 10 10 VAL HG11 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 47 . 1 1 10 10 VAL HG12 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 48 . 1 1 10 10 VAL HG13 H 1 2.139 0.01 . 1 . . . . . . . . 6237 1 49 . 1 1 11 11 ASN H H 1 7.646 0.01 . 1 . . . . . . . . 6237 1 50 . 1 1 11 11 ASN HB2 H 1 2.900 0.01 . 2 . . . . . . . . 6237 1 51 . 1 1 11 11 ASN HB3 H 1 2.739 0.01 . 2 . . . . . . . . 6237 1 52 . 1 1 11 11 ASN HA H 1 4.721 0.01 . 1 . . . . . . . . 6237 1 53 . 1 1 11 11 ASN HD21 H 1 6.960 0.01 . 1 . . . . . . . . 6237 1 54 . 1 1 11 11 ASN HD22 H 1 6.960 0.01 . 1 . . . . . . . . 6237 1 55 . 1 1 12 12 ASN H H 1 7.792 0.01 . 1 . . . . . . . . 6237 1 56 . 1 1 12 12 ASN HB2 H 1 2.765 0.01 . 2 . . . . . . . . 6237 1 57 . 1 1 12 12 ASN HB3 H 1 2.661 0.01 . 2 . . . . . . . . 6237 1 58 . 1 1 12 12 ASN HA H 1 5.206 0.01 . 1 . . . . . . . . 6237 1 59 . 1 1 12 12 ASN HD21 H 1 7.282 0.01 . 1 . . . . . . . . 6237 1 60 . 1 1 12 12 ASN HD22 H 1 7.282 0.01 . 1 . . . . . . . . 6237 1 61 . 1 1 13 13 PRO HB2 H 1 2.257 0.01 . 2 . . . . . . . . 6237 1 62 . 1 1 13 13 PRO HB3 H 1 2.014 0.01 . 2 . . . . . . . . 6237 1 63 . 1 1 13 13 PRO HG2 H 1 1.847 0.01 . 2 . . . . . . . . 6237 1 64 . 1 1 13 13 PRO HG3 H 1 1.722 0.01 . 2 . . . . . . . . 6237 1 65 . 1 1 13 13 PRO HD2 H 1 3.670 0.01 . 2 . . . . . . . . 6237 1 66 . 1 1 13 13 PRO HD3 H 1 3.514 0.01 . 2 . . . . . . . . 6237 1 67 . 1 1 13 13 PRO HA H 1 4.458 0.01 . 1 . . . . . . . . 6237 1 68 . 1 1 14 14 HIS H H 1 8.781 0.01 . 1 . . . . . . . . 6237 1 69 . 1 1 14 14 HIS HB2 H 1 3.293 0.01 . 1 . . . . . . . . 6237 1 70 . 1 1 14 14 HIS HB3 H 1 3.293 0.01 . 1 . . . . . . . . 6237 1 71 . 1 1 14 14 HIS HA H 1 4.600 0.01 . 1 . . . . . . . . 6237 1 72 . 1 1 14 14 HIS HE1 H 1 7.311 0.01 . 3 . . . . . . . . 6237 1 73 . 1 1 15 15 ILE H H 1 7.519 0.01 . 1 . . . . . . . . 6237 1 74 . 1 1 15 15 ILE HG12 H 1 1.570 0.01 . 1 . . . . . . . . 6237 1 75 . 1 1 15 15 ILE HG13 H 1 1.570 0.01 . 1 . . . . . . . . 6237 1 76 . 1 1 15 15 ILE HA H 1 4.202 0.01 . 1 . . . . . . . . 6237 1 77 . 1 1 15 15 ILE HB H 1 1.930 0.01 . 1 . . . . . . . . 6237 1 78 . 1 1 15 15 ILE HG21 H 1 1.178 0.01 . 1 . . . . . . . . 6237 1 79 . 1 1 15 15 ILE HG22 H 1 1.178 0.01 . 1 . . . . . . . . 6237 1 80 . 1 1 15 15 ILE HG23 H 1 1.178 0.01 . 1 . . . . . . . . 6237 1 81 . 1 1 15 15 ILE HD11 H 1 0.912 0.01 . 1 . . . . . . . . 6237 1 82 . 1 1 15 15 ILE HD12 H 1 0.912 0.01 . 1 . . . . . . . . 6237 1 83 . 1 1 15 15 ILE HD13 H 1 0.912 0.01 . 1 . . . . . . . . 6237 1 84 . 1 1 16 16 CYS H H 1 8.251 0.01 . 1 . . . . . . . . 6237 1 85 . 1 1 16 16 CYS HB2 H 1 3.293 0.01 . 2 . . . . . . . . 6237 1 86 . 1 1 16 16 CYS HB3 H 1 2.768 0.01 . 2 . . . . . . . . 6237 1 87 . 1 1 16 16 CYS HA H 1 4.918 0.01 . 1 . . . . . . . . 6237 1 88 . 1 1 17 17 GLY H H 1 8.219 0.01 . 1 . . . . . . . . 6237 1 89 . 1 1 17 17 GLY HA2 H 1 3.951 0.01 . 1 . . . . . . . . 6237 1 stop_ 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 6237 _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 600 _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 . 6237 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 2 2 CYS H H 1 . . 1 1 2 2 CYS HA H 1 . 7.70 . . 0.01 . . . . . . . . . . . 6237 1 2 3JHNHA . 1 1 3 3 CYS H H 1 . . 1 1 3 3 CYS HA H 1 . 5.93 . . 0.01 . . . . . . . . . . . 6237 1 3 3JHNHA . 1 1 4 4 SER H H 1 . . 1 1 4 4 SER HA H 1 . 9.01 . . 0.01 . . . . . . . . . . . 6237 1 4 3JHNHA . 1 1 5 5 HIS H H 1 . . 1 1 5 5 HIS HA H 1 . 9.74 . . 0.01 . . . . . . . . . . . 6237 1 5 3JHNHA . 1 1 7 7 ALA H H 1 . . 1 1 7 7 ALA HA H 1 . 6.73 . . 0.01 . . . . . . . . . . . 6237 1 6 3JHNHA . 1 1 9 9 ASN H H 1 . . 1 1 9 9 ASN HA H 1 . 3.99 . . 0.01 . . . . . . . . . . . 6237 1 7 3JHNHA . 1 1 10 10 VAL H H 1 . . 1 1 10 10 VAL HA H 1 . 4.00 . . 0.01 . . . . . . . . . . . 6237 1 8 3JHNHA . 1 1 12 12 ASN H H 1 . . 1 1 12 12 ASN HA H 1 . 9.58 . . 0.01 . . . . . . . . . . . 6237 1 9 3JHNHA . 1 1 14 14 HIS H H 1 . . 1 1 14 14 HIS HA H 1 . 9.62 . . 0.01 . . . . . . . . . . . 6237 1 10 3JHNHA . 1 1 15 15 ILE H H 1 . . 1 1 15 15 ILE HA H 1 . 9.26 . . 0.01 . . . . . . . . . . . 6237 1 11 3JHNHA . 1 1 17 17 GLY H H 1 . . 1 1 17 17 GLY HA H 1 . 11.80 . . 0.01 . . . . . . . . . . . 6237 1 stop_ save_