data_30758 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30758 _Entry.Title ; Pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-01 _Entry.Accession_date 2020-06-01 _Entry.Last_release_date 2020-06-29 _Entry.Original_release_date 2020-06-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 C. Schroeder C. I. . . 30758 2 K. McMahon K. L. . . 30758 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30758 'sodium channels' . 30758 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30758 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 30758 '15N chemical shifts' 16 30758 '1H chemical shifts' 122 30758 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 . . 2020-10-19 . original BMRB . 30758 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6X8R 'BMRB Entry Tracking System' 30758 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30758 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33023152 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery, pharmacological characterisation and NMR structure of the novel mu-conotoxin SxIIIC, a potent irreversible NaV channel inhibitor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biomedicines _Citation.Journal_name_full Biomedicines _Citation.Journal_volume 8 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2227-9059 _Citation.Journal_CSD 0353 _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 E391 _Citation.Page_last E391 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 K. McMahon K. L. . . 30758 1 2 H. Tran H. N.T. . . 30758 1 3 J. Deuis J. R. . . 30758 1 4 R. Lewis R. J. . . 30758 1 5 I. Vetter I. . . . 30758 1 6 C. Schroeder C. I. . . 30758 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30758 _Assembly.ID 1 _Assembly.Name 'SxIIIC peptide' _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 . _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 unit_1 1 $entity_1 A A yes . . . . . . 30758 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 30758 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30758 1 3 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 30758 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30758 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RGCCNGRGGCSSRWCRDHAR CCX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 23 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2447.836 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ARG . 30758 1 2 . GLY . 30758 1 3 . CYS . 30758 1 4 . CYS . 30758 1 5 . ASN . 30758 1 6 . GLY . 30758 1 7 . ARG . 30758 1 8 . GLY . 30758 1 9 . GLY . 30758 1 10 . CYS . 30758 1 11 . SER . 30758 1 12 . SER . 30758 1 13 . ARG . 30758 1 14 . TRP . 30758 1 15 . CYS . 30758 1 16 . ARG . 30758 1 17 . ASP . 30758 1 18 . HIS . 30758 1 19 . ALA . 30758 1 20 . ARG . 30758 1 21 . CYS . 30758 1 22 . CYS . 30758 1 23 . NH2 . 30758 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 30758 1 . GLY 2 2 30758 1 . CYS 3 3 30758 1 . CYS 4 4 30758 1 . ASN 5 5 30758 1 . GLY 6 6 30758 1 . ARG 7 7 30758 1 . GLY 8 8 30758 1 . GLY 9 9 30758 1 . CYS 10 10 30758 1 . SER 11 11 30758 1 . SER 12 12 30758 1 . ARG 13 13 30758 1 . TRP 14 14 30758 1 . CYS 15 15 30758 1 . ARG 16 16 30758 1 . ASP 17 17 30758 1 . HIS 18 18 30758 1 . ALA 19 19 30758 1 . ARG 20 20 30758 1 . CYS 21 21 30758 1 . CYS 22 22 30758 1 . NH2 23 23 30758 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 30758 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 101315 organism . 'Conus striolatus' 'Conus striolatus' . . Eukaryota Metazoa Conus striolatus . . . . . . . . . . . . . 30758 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 30758 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30758 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 30758 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _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 30758 NH2 N SMILES ACDLabs 10.04 30758 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30758 NH2 [NH2] SMILES CACTVS 3.341 30758 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30758 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30758 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30758 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 30758 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30758 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30758 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30758 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30758 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 . 30758 NH2 2 . SING N HN2 no N 2 . 30758 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30758 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL SxIIIC, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 SxIIIC 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30758 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30758 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL SxIIIC, 100% D2O' _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 SxIIIC 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30758 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30758 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . pH 30758 1 pressure 1 . . 30758 1 temperature 298 . K 30758 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30758 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 . pH 30758 2 pressure 1 . . 30758 2 temperature 298 . K 30758 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30758 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30758 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 30758 1 . 'data analysis' 30758 1 . processing 30758 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30758 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30758 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30758 2 . 'peak picking' 30758 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30758 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30758 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 30758 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30758 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30758 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30758 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30758 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 30758 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 600 . . . 30758 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 30758 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30758 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30758 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water 'methyl protons' . . . . ppm 4.76 internal direct 1 . . . . . 30758 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30758 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30758 1 2 '2D 1H-1H NOESY' . . . 30758 1 3 '2D 1H-15N HSQC' . . . 30758 1 4 '2D 1H-1H TOCSY' . . . 30758 1 5 '2D 1H-1H NOESY' . . . 30758 1 6 '2D 1H-13C HSQC' . . . 30758 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ARG HA H 1 4.016 0.011 . . . . . . A 1 ARG HA . 30758 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.855 0.007 . . . . . . A 1 ARG HB2 . 30758 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.855 0.007 . . . . . . A 1 ARG HB3 . 30758 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.581 0.009 . . . . . . A 1 ARG HG2 . 30758 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.581 0.009 . . . . . . A 1 ARG HG3 . 30758 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.076 0.001 . . . . . . A 1 ARG HD2 . 30758 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.076 0.001 . . . . . . A 1 ARG HD3 . 30758 1 8 . 1 . 1 1 1 ARG HE H 1 7.043 0.002 . . . . . . A 1 ARG HE . 30758 1 9 . 1 . 1 1 1 ARG CA C 13 55.516 0.000 . . . . . . A 1 ARG CA . 30758 1 10 . 1 . 1 1 1 ARG CB C 13 30.618 0.000 . . . . . . A 1 ARG CB . 30758 1 11 . 1 . 1 1 1 ARG CG C 13 26.128 0.000 . . . . . . A 1 ARG CG . 30758 1 12 . 1 . 1 1 1 ARG CD C 13 43.012 0.000 . . . . . . A 1 ARG CD . 30758 1 13 . 1 . 1 2 2 GLY H H 1 8.117 0.001 . . . . . . A 2 GLY H . 30758 1 14 . 1 . 1 2 2 GLY HA2 H 1 4.045 0.003 . . . . . . A 2 GLY HA2 . 30758 1 15 . 1 . 1 2 2 GLY HA3 H 1 3.934 0.002 . . . . . . A 2 GLY HA3 . 30758 1 16 . 1 . 1 2 2 GLY CA C 13 46.985 0.007 . . . . . . A 2 GLY CA . 30758 1 17 . 1 . 1 2 2 GLY N N 15 109.262 0.000 . . . . . . A 2 GLY N . 30758 1 18 . 1 . 1 3 3 CYS H H 1 8.536 0.001 . . . . . . A 3 CYS H . 30758 1 19 . 1 . 1 3 3 CYS HA H 1 4.921 0.005 . . . . . . A 3 CYS HA . 30758 1 20 . 1 . 1 3 3 CYS HB2 H 1 2.827 0.004 . . . . . . A 3 CYS HB2 . 30758 1 21 . 1 . 1 3 3 CYS HB3 H 1 3.023 0.003 . . . . . . A 3 CYS HB3 . 30758 1 22 . 1 . 1 3 3 CYS CA C 13 55.076 0.000 . . . . . . A 3 CYS CA . 30758 1 23 . 1 . 1 3 3 CYS CB C 13 39.414 0.003 . . . . . . A 3 CYS CB . 30758 1 24 . 1 . 1 3 3 CYS N N 15 117.960 0.000 . . . . . . A 3 CYS N . 30758 1 25 . 1 . 1 4 4 CYS H H 1 8.280 0.001 . . . . . . A 4 CYS H . 30758 1 26 . 1 . 1 4 4 CYS HA H 1 4.503 0.002 . . . . . . A 4 CYS HA . 30758 1 27 . 1 . 1 4 4 CYS HB2 H 1 3.039 0.004 . . . . . . A 4 CYS HB2 . 30758 1 28 . 1 . 1 4 4 CYS HB3 H 1 3.643 0.002 . . . . . . A 4 CYS HB3 . 30758 1 29 . 1 . 1 4 4 CYS CA C 13 54.521 0.000 . . . . . . A 4 CYS CA . 30758 1 30 . 1 . 1 4 4 CYS CB C 13 40.538 0.002 . . . . . . A 4 CYS CB . 30758 1 31 . 1 . 1 4 4 CYS N N 15 111.958 0.000 . . . . . . A 4 CYS N . 30758 1 32 . 1 . 1 5 5 ASN H H 1 8.012 0.001 . . . . . . A 5 ASN H . 30758 1 33 . 1 . 1 5 5 ASN HA H 1 4.791 0.017 . . . . . . A 5 ASN HA . 30758 1 34 . 1 . 1 5 5 ASN HB2 H 1 2.744 0.010 . . . . . . A 5 ASN HB2 . 30758 1 35 . 1 . 1 5 5 ASN HB3 H 1 2.770 0.001 . . . . . . A 5 ASN HB3 . 30758 1 36 . 1 . 1 5 5 ASN HD21 H 1 7.541 0.000 . . . . . . A 5 ASN HD21 . 30758 1 37 . 1 . 1 5 5 ASN HD22 H 1 6.899 0.001 . . . . . . A 5 ASN HD22 . 30758 1 38 . 1 . 1 5 5 ASN CA C 13 52.897 0.000 . . . . . . A 5 ASN CA . 30758 1 39 . 1 . 1 5 5 ASN CB C 13 38.635 0.000 . . . . . . A 5 ASN CB . 30758 1 40 . 1 . 1 5 5 ASN N N 15 118.553 0.000 . . . . . . A 5 ASN N . 30758 1 41 . 1 . 1 6 6 GLY H H 1 8.409 0.005 . . . . . . A 6 GLY H . 30758 1 42 . 1 . 1 6 6 GLY HA2 H 1 4.125 0.001 . . . . . . A 6 GLY HA2 . 30758 1 43 . 1 . 1 6 6 GLY HA3 H 1 3.835 0.001 . . . . . . A 6 GLY HA3 . 30758 1 44 . 1 . 1 6 6 GLY CA C 13 44.826 0.004 . . . . . . A 6 GLY CA . 30758 1 45 . 1 . 1 6 6 GLY N N 15 110.248 0.000 . . . . . . A 6 GLY N . 30758 1 46 . 1 . 1 7 7 ARG H H 1 8.591 0.002 . . . . . . A 7 ARG H . 30758 1 47 . 1 . 1 7 7 ARG HA H 1 4.238 0.004 . . . . . . A 7 ARG HA . 30758 1 48 . 1 . 1 7 7 ARG HB2 H 1 1.739 0.004 . . . . . . A 7 ARG HB2 . 30758 1 49 . 1 . 1 7 7 ARG HB3 H 1 1.838 0.003 . . . . . . A 7 ARG HB3 . 30758 1 50 . 1 . 1 7 7 ARG HG2 H 1 1.597 0.003 . . . . . . A 7 ARG HG2 . 30758 1 51 . 1 . 1 7 7 ARG HG3 H 1 1.664 0.001 . . . . . . A 7 ARG HG3 . 30758 1 52 . 1 . 1 7 7 ARG HD2 H 1 3.190 0.002 . . . . . . A 7 ARG HD2 . 30758 1 53 . 1 . 1 7 7 ARG HD3 H 1 3.187 0.007 . . . . . . A 7 ARG HD3 . 30758 1 54 . 1 . 1 7 7 ARG HE H 1 7.164 0.004 . . . . . . A 7 ARG HE . 30758 1 55 . 1 . 1 7 7 ARG CA C 13 56.986 0.000 . . . . . . A 7 ARG CA . 30758 1 56 . 1 . 1 7 7 ARG CB C 13 29.905 0.015 . . . . . . A 7 ARG CB . 30758 1 57 . 1 . 1 7 7 ARG CG C 13 27.005 0.004 . . . . . . A 7 ARG CG . 30758 1 58 . 1 . 1 7 7 ARG CD C 13 42.973 0.000 . . . . . . A 7 ARG CD . 30758 1 59 . 1 . 1 7 7 ARG N N 15 121.496 0.000 . . . . . . A 7 ARG N . 30758 1 60 . 1 . 1 8 8 GLY H H 1 8.737 0.002 . . . . . . A 8 GLY H . 30758 1 61 . 1 . 1 8 8 GLY HA2 H 1 4.018 0.000 . . . . . . A 8 GLY HA2 . 30758 1 62 . 1 . 1 8 8 GLY HA3 H 1 4.018 0.000 . . . . . . A 8 GLY HA3 . 30758 1 63 . 1 . 1 8 8 GLY CA C 13 45.480 0.000 . . . . . . A 8 GLY CA . 30758 1 64 . 1 . 1 8 8 GLY N N 15 110.283 0.000 . . . . . . A 8 GLY N . 30758 1 65 . 1 . 1 9 9 GLY H H 1 8.783 0.003 . . . . . . A 9 GLY H . 30758 1 66 . 1 . 1 9 9 GLY HA2 H 1 4.108 0.012 . . . . . . A 9 GLY HA2 . 30758 1 67 . 1 . 1 9 9 GLY HA3 H 1 4.091 0.013 . . . . . . A 9 GLY HA3 . 30758 1 68 . 1 . 1 9 9 GLY CA C 13 44.950 0.000 . . . . . . A 9 GLY CA . 30758 1 69 . 1 . 1 9 9 GLY N N 15 111.667 0.000 . . . . . . A 9 GLY N . 30758 1 70 . 1 . 1 10 10 CYS H H 1 8.535 0.001 . . . . . . A 10 CYS H . 30758 1 71 . 1 . 1 10 10 CYS HA H 1 4.814 0.012 . . . . . . A 10 CYS HA . 30758 1 72 . 1 . 1 10 10 CYS HB2 H 1 2.825 0.003 . . . . . . A 10 CYS HB2 . 30758 1 73 . 1 . 1 10 10 CYS HB3 H 1 3.330 0.002 . . . . . . A 10 CYS HB3 . 30758 1 74 . 1 . 1 10 10 CYS CA C 13 55.142 0.000 . . . . . . A 10 CYS CA . 30758 1 75 . 1 . 1 10 10 CYS CB C 13 39.462 0.052 . . . . . . A 10 CYS CB . 30758 1 76 . 1 . 1 10 10 CYS N N 15 117.467 0.000 . . . . . . A 10 CYS N . 30758 1 77 . 1 . 1 11 11 SER H H 1 7.960 0.001 . . . . . . A 11 SER H . 30758 1 78 . 1 . 1 11 11 SER HA H 1 4.312 0.005 . . . . . . A 11 SER HA . 30758 1 79 . 1 . 1 11 11 SER HB2 H 1 3.918 0.000 . . . . . . A 11 SER HB2 . 30758 1 80 . 1 . 1 11 11 SER HB3 H 1 3.944 0.002 . . . . . . A 11 SER HB3 . 30758 1 81 . 1 . 1 11 11 SER CA C 13 59.924 0.000 . . . . . . A 11 SER CA . 30758 1 82 . 1 . 1 11 11 SER CB C 13 63.459 0.001 . . . . . . A 11 SER CB . 30758 1 83 . 1 . 1 12 12 SER H H 1 7.956 0.008 . . . . . . A 12 SER H . 30758 1 84 . 1 . 1 12 12 SER HA H 1 4.597 0.003 . . . . . . A 12 SER HA . 30758 1 85 . 1 . 1 12 12 SER HB2 H 1 4.005 0.009 . . . . . . A 12 SER HB2 . 30758 1 86 . 1 . 1 12 12 SER HB3 H 1 4.283 0.008 . . . . . . A 12 SER HB3 . 30758 1 87 . 1 . 1 12 12 SER CA C 13 56.661 0.000 . . . . . . A 12 SER CA . 30758 1 88 . 1 . 1 12 12 SER CB C 13 64.847 0.007 . . . . . . A 12 SER CB . 30758 1 89 . 1 . 1 13 13 ARG H H 1 8.976 0.002 . . . . . . A 13 ARG H . 30758 1 90 . 1 . 1 13 13 ARG HA H 1 3.862 0.002 . . . . . . A 13 ARG HA . 30758 1 91 . 1 . 1 13 13 ARG HB2 H 1 1.914 0.003 . . . . . . A 13 ARG HB2 . 30758 1 92 . 1 . 1 13 13 ARG HB3 H 1 1.914 0.003 . . . . . . A 13 ARG HB3 . 30758 1 93 . 1 . 1 13 13 ARG HG2 H 1 1.652 0.001 . . . . . . A 13 ARG HG2 . 30758 1 94 . 1 . 1 13 13 ARG HG3 H 1 1.715 0.000 . . . . . . A 13 ARG HG3 . 30758 1 95 . 1 . 1 13 13 ARG HD2 H 1 3.209 0.003 . . . . . . A 13 ARG HD2 . 30758 1 96 . 1 . 1 13 13 ARG HD3 H 1 3.209 0.003 . . . . . . A 13 ARG HD3 . 30758 1 97 . 1 . 1 13 13 ARG HE H 1 7.495 0.002 . . . . . . A 13 ARG HE . 30758 1 98 . 1 . 1 13 13 ARG CA C 13 58.933 0.000 . . . . . . A 13 ARG CA . 30758 1 99 . 1 . 1 13 13 ARG CB C 13 29.700 0.000 . . . . . . A 13 ARG CB . 30758 1 100 . 1 . 1 13 13 ARG CG C 13 26.659 0.008 . . . . . . A 13 ARG CG . 30758 1 101 . 1 . 1 13 13 ARG CD C 13 42.987 0.000 . . . . . . A 13 ARG CD . 30758 1 102 . 1 . 1 13 13 ARG N N 15 125.875 0.000 . . . . . . A 13 ARG N . 30758 1 103 . 1 . 1 14 14 TRP H H 1 8.722 0.002 . . . . . . A 14 TRP H . 30758 1 104 . 1 . 1 14 14 TRP HA H 1 4.263 0.005 . . . . . . A 14 TRP HA . 30758 1 105 . 1 . 1 14 14 TRP HB2 H 1 3.171 0.005 . . . . . . A 14 TRP HB2 . 30758 1 106 . 1 . 1 14 14 TRP HB3 H 1 3.404 0.003 . . . . . . A 14 TRP HB3 . 30758 1 107 . 1 . 1 14 14 TRP HD1 H 1 7.191 0.001 . . . . . . A 14 TRP HD1 . 30758 1 108 . 1 . 1 14 14 TRP HE1 H 1 10.000 0.000 . . . . . . A 14 TRP HE1 . 30758 1 109 . 1 . 1 14 14 TRP HE3 H 1 7.333 0.005 . . . . . . A 14 TRP HE3 . 30758 1 110 . 1 . 1 14 14 TRP HZ2 H 1 7.122 0.002 . . . . . . A 14 TRP HZ2 . 30758 1 111 . 1 . 1 14 14 TRP HZ3 H 1 7.103 0.000 . . . . . . A 14 TRP HZ3 . 30758 1 112 . 1 . 1 14 14 TRP HH2 H 1 7.048 0.006 . . . . . . A 14 TRP HH2 . 30758 1 113 . 1 . 1 14 14 TRP CA C 13 62.581 0.000 . . . . . . A 14 TRP CA . 30758 1 114 . 1 . 1 14 14 TRP CB C 13 29.212 0.011 . . . . . . A 14 TRP CB . 30758 1 115 . 1 . 1 14 14 TRP N N 15 117.368 0.000 . . . . . . A 14 TRP N . 30758 1 116 . 1 . 1 15 15 CYS H H 1 7.932 0.001 . . . . . . A 15 CYS H . 30758 1 117 . 1 . 1 15 15 CYS HA H 1 4.470 0.002 . . . . . . A 15 CYS HA . 30758 1 118 . 1 . 1 15 15 CYS HB2 H 1 3.094 0.001 . . . . . . A 15 CYS HB2 . 30758 1 119 . 1 . 1 15 15 CYS HB3 H 1 3.430 0.001 . . . . . . A 15 CYS HB3 . 30758 1 120 . 1 . 1 15 15 CYS CA C 13 57.515 0.000 . . . . . . A 15 CYS CA . 30758 1 121 . 1 . 1 15 15 CYS CB C 13 36.845 0.010 . . . . . . A 15 CYS CB . 30758 1 122 . 1 . 1 16 16 ARG H H 1 8.227 0.002 . . . . . . A 16 ARG H . 30758 1 123 . 1 . 1 16 16 ARG HA H 1 3.791 0.002 . . . . . . A 16 ARG HA . 30758 1 124 . 1 . 1 16 16 ARG HB2 H 1 1.579 0.006 . . . . . . A 16 ARG HB2 . 30758 1 125 . 1 . 1 16 16 ARG HB3 H 1 1.850 0.003 . . . . . . A 16 ARG HB3 . 30758 1 126 . 1 . 1 16 16 ARG HG2 H 1 1.630 0.003 . . . . . . A 16 ARG HG2 . 30758 1 127 . 1 . 1 16 16 ARG HG3 H 1 1.630 0.003 . . . . . . A 16 ARG HG3 . 30758 1 128 . 1 . 1 16 16 ARG HD2 H 1 3.170 0.004 . . . . . . A 16 ARG HD2 . 30758 1 129 . 1 . 1 16 16 ARG HD3 H 1 3.170 0.004 . . . . . . A 16 ARG HD3 . 30758 1 130 . 1 . 1 16 16 ARG HE H 1 7.076 0.001 . . . . . . A 16 ARG HE . 30758 1 131 . 1 . 1 16 16 ARG CA C 13 59.935 0.000 . . . . . . A 16 ARG CA . 30758 1 132 . 1 . 1 16 16 ARG CB C 13 27.889 0.023 . . . . . . A 16 ARG CB . 30758 1 133 . 1 . 1 16 16 ARG CG C 13 26.648 0.000 . . . . . . A 16 ARG CG . 30758 1 134 . 1 . 1 16 16 ARG CD C 13 43.436 0.000 . . . . . . A 16 ARG CD . 30758 1 135 . 1 . 1 17 17 ASP H H 1 7.927 0.001 . . . . . . A 17 ASP H . 30758 1 136 . 1 . 1 17 17 ASP HA H 1 4.348 0.009 . . . . . . A 17 ASP HA . 30758 1 137 . 1 . 1 17 17 ASP HB2 H 1 1.906 0.013 . . . . . . A 17 ASP HB2 . 30758 1 138 . 1 . 1 17 17 ASP HB3 H 1 2.224 0.009 . . . . . . A 17 ASP HB3 . 30758 1 139 . 1 . 1 17 17 ASP CA C 13 55.447 0.000 . . . . . . A 17 ASP CA . 30758 1 140 . 1 . 1 17 17 ASP CB C 13 40.833 0.015 . . . . . . A 17 ASP CB . 30758 1 141 . 1 . 1 18 18 HIS H H 1 7.610 0.002 . . . . . . A 18 HIS H . 30758 1 142 . 1 . 1 18 18 HIS HA H 1 4.454 0.008 . . . . . . A 18 HIS HA . 30758 1 143 . 1 . 1 18 18 HIS HB2 H 1 1.329 0.002 . . . . . . A 18 HIS HB2 . 30758 1 144 . 1 . 1 18 18 HIS HB3 H 1 2.567 0.001 . . . . . . A 18 HIS HB3 . 30758 1 145 . 1 . 1 18 18 HIS HD1 H 1 9.998 0.006 . . . . . . A 18 HIS HD1 . 30758 1 146 . 1 . 1 18 18 HIS HD2 H 1 6.303 0.002 . . . . . . A 18 HIS HD2 . 30758 1 147 . 1 . 1 18 18 HIS HE1 H 1 8.369 0.002 . . . . . . A 18 HIS HE1 . 30758 1 148 . 1 . 1 18 18 HIS CA C 13 56.503 0.000 . . . . . . A 18 HIS CA . 30758 1 149 . 1 . 1 18 18 HIS CB C 13 29.209 0.000 . . . . . . A 18 HIS CB . 30758 1 150 . 1 . 1 18 18 HIS N N 15 112.730 0.000 . . . . . . A 18 HIS N . 30758 1 151 . 1 . 1 19 19 ALA H H 1 8.432 0.001 . . . . . . A 19 ALA H . 30758 1 152 . 1 . 1 19 19 ALA HA H 1 4.752 0.012 . . . . . . A 19 ALA HA . 30758 1 153 . 1 . 1 19 19 ALA HB1 H 1 1.628 0.003 . . . . . . A 19 ALA HB1 . 30758 1 154 . 1 . 1 19 19 ALA HB2 H 1 1.628 0.003 . . . . . . A 19 ALA HB2 . 30758 1 155 . 1 . 1 19 19 ALA HB3 H 1 1.628 0.003 . . . . . . A 19 ALA HB3 . 30758 1 156 . 1 . 1 19 19 ALA CA C 13 51.606 0.000 . . . . . . A 19 ALA CA . 30758 1 157 . 1 . 1 19 19 ALA CB C 13 20.656 0.000 . . . . . . A 19 ALA CB . 30758 1 158 . 1 . 1 19 19 ALA N N 15 123.611 0.000 . . . . . . A 19 ALA N . 30758 1 159 . 1 . 1 20 20 ARG H H 1 9.155 0.003 . . . . . . A 20 ARG H . 30758 1 160 . 1 . 1 20 20 ARG HA H 1 4.030 0.004 . . . . . . A 20 ARG HA . 30758 1 161 . 1 . 1 20 20 ARG HB2 H 1 1.878 0.004 . . . . . . A 20 ARG HB2 . 30758 1 162 . 1 . 1 20 20 ARG HB3 H 1 1.878 0.004 . . . . . . A 20 ARG HB3 . 30758 1 163 . 1 . 1 20 20 ARG HG2 H 1 1.680 0.016 . . . . . . A 20 ARG HG2 . 30758 1 164 . 1 . 1 20 20 ARG HG3 H 1 1.719 0.016 . . . . . . A 20 ARG HG3 . 30758 1 165 . 1 . 1 20 20 ARG HD2 H 1 3.200 0.002 . . . . . . A 20 ARG HD2 . 30758 1 166 . 1 . 1 20 20 ARG HD3 H 1 3.200 0.002 . . . . . . A 20 ARG HD3 . 30758 1 167 . 1 . 1 20 20 ARG HE H 1 7.182 0.000 . . . . . . A 20 ARG HE . 30758 1 168 . 1 . 1 20 20 ARG CA C 13 58.769 0.000 . . . . . . A 20 ARG CA . 30758 1 169 . 1 . 1 20 20 ARG CB C 13 29.358 0.000 . . . . . . A 20 ARG CB . 30758 1 170 . 1 . 1 20 20 ARG CG C 13 27.008 0.004 . . . . . . A 20 ARG CG . 30758 1 171 . 1 . 1 20 20 ARG CD C 13 43.420 0.000 . . . . . . A 20 ARG CD . 30758 1 172 . 1 . 1 20 20 ARG N N 15 128.874 0.000 . . . . . . A 20 ARG N . 30758 1 173 . 1 . 1 21 21 CYS H H 1 8.226 0.002 . . . . . . A 21 CYS H . 30758 1 174 . 1 . 1 21 21 CYS HA H 1 4.546 0.003 . . . . . . A 21 CYS HA . 30758 1 175 . 1 . 1 21 21 CYS HB2 H 1 3.056 0.004 . . . . . . A 21 CYS HB2 . 30758 1 176 . 1 . 1 21 21 CYS HB3 H 1 3.788 0.001 . . . . . . A 21 CYS HB3 . 30758 1 177 . 1 . 1 21 21 CYS CA C 13 56.715 0.000 . . . . . . A 21 CYS CA . 30758 1 178 . 1 . 1 21 21 CYS CB C 13 43.003 0.013 . . . . . . A 21 CYS CB . 30758 1 179 . 1 . 1 22 22 CYS H H 1 7.680 0.001 . . . . . . A 22 CYS H . 30758 1 180 . 1 . 1 22 22 CYS HA H 1 4.893 0.004 . . . . . . A 22 CYS HA . 30758 1 181 . 1 . 1 22 22 CYS HB2 H 1 3.284 0.003 . . . . . . A 22 CYS HB2 . 30758 1 182 . 1 . 1 22 22 CYS HB3 H 1 3.013 0.001 . . . . . . A 22 CYS HB3 . 30758 1 183 . 1 . 1 22 22 CYS CA C 13 53.556 0.000 . . . . . . A 22 CYS CA . 30758 1 184 . 1 . 1 22 22 CYS CB C 13 38.432 0.020 . . . . . . A 22 CYS CB . 30758 1 185 . 1 . 1 22 22 CYS N N 15 120.149 0.000 . . . . . . A 22 CYS N . 30758 1 186 . 1 . 1 23 23 NH2 N N 15 107.613 0.000 . . . . . . A 23 NH2 N . 30758 1 187 . 1 . 1 23 23 NH2 HN1 H 1 7.383 0.000 . . . . . . A 23 NH2 HN1 . 30758 1 188 . 1 . 1 23 23 NH2 HN2 H 1 7.195 0.000 . . . . . . A 23 NH2 HN2 . 30758 1 stop_ save_