data_18972 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18972 _Entry.Title ; SOLUTION STRUCTURE OF THE SOMATOSTATIN SST3 RECEPTOR ANTAGONIST TAU-CONOTOXIN CnVA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-24 _Entry.Accession_date 2013-01-24 _Entry.Last_release_date 2015-07-23 _Entry.Original_release_date 2015-07-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 C. Petrel . . . 18972 2 Henry Hocking . G. . 18972 3 M. Reynaud . . . 18972 4 P. Favreau . . . 18972 5 M. Paolini-bertrand . . . 18972 6 S. Peigneur . . . 18972 7 G. Upert . . . 18972 8 J. Tytgat . . . 18972 9 N. Gilles . . . 18972 10 O. Hartley . . . 18972 11 R. Boelens . . . 18972 12 R. Stocklin . . . 18972 13 D. Servent . . . 18972 14 R. Servent . . . 18972 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18972 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . HockingGroup . 18972 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'AMIDATED C-TERMINUS' . 18972 CONOTOXIN . 18972 SST3 . 18972 TOXIN . 18972 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18972 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 18972 '1H chemical shifts' 103 18972 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 . . 2015-07-23 . original BMRB . 18972 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 3ZKT 'PDBe entry' 18972 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18972 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23567999 _Citation.Full_citation . _Citation.Title ; Identification, structural and pharmacological characterization of tau-CnVA, a conopeptide that selectively interacts with somatostatin sst3 receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Pharmacol.' _Citation.Journal_name_full . _Citation.Journal_volume 85 _Citation.Journal_issue 11 _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 1663 _Citation.Page_last 1671 _Citation.Year 2013 _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 C. Petrel . . . 18972 1 2 Henry Hocking . G. . 18972 1 3 M. Reynaud . . . 18972 1 4 P. Favreau . . . 18972 1 5 M. Paolini-bertrand . . . 18972 1 6 S. Peigneur . . . 18972 1 7 G. Upert . . . 18972 1 8 J. Tytgat . . . 18972 1 9 N. Gilles . . . 18972 1 10 O. Hartley . . . 18972 1 11 R. Boelens . . . 18972 1 12 R. Stocklin . . . 18972 1 13 D. Servent . . . 18972 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18972 _Assembly.ID 1 _Assembly.Name 'SOLUTION STRUCTURE OF THE SOMATOSTATIN SST3 RECEPTOR ANTAGONIST TAU-CONOTOXIN CnVA' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _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 1733.0905 _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 TAU-CNVA 1 $TAU-CNVA A . yes native no no . . 'C-TERMINAL AMIDATION' 18972 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 9 9 SG . TAU-CNVA 2 CYS SG . TAU-CNVA 9 CYS SG 18972 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 10 10 SG . TAU-CNVA 3 CYS SG . TAU-CNVA 10 CYS SG 18972 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TAU-CNVA _Entity.Sf_category entity _Entity.Sf_framecode TAU-CNVA _Entity.Entry_ID 18972 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TAU-CNVA _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 ; ECCHRQLLCCLRFVX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1717.068 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'C-TERMINAL AMIDATION' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes PDB 3ZKT . 3ZKT . . . . . . . . . . . . . . 18972 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 . GLU . 18972 1 2 . CYS . 18972 1 3 . CYS . 18972 1 4 . HIS . 18972 1 5 . ARG . 18972 1 6 . GLN . 18972 1 7 . LEU . 18972 1 8 . LEU . 18972 1 9 . CYS . 18972 1 10 . CYS . 18972 1 11 . LEU . 18972 1 12 . ARG . 18972 1 13 . PHE . 18972 1 14 . VAL . 18972 1 15 . NH2 . 18972 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 . GLU 1 1 18972 1 . CYS 2 2 18972 1 . CYS 3 3 18972 1 . HIS 4 4 18972 1 . ARG 5 5 18972 1 . GLN 6 6 18972 1 . LEU 7 7 18972 1 . LEU 8 8 18972 1 . CYS 9 9 18972 1 . CYS 10 10 18972 1 . LEU 11 11 18972 1 . ARG 12 12 18972 1 . PHE 13 13 18972 1 . VAL 14 14 18972 1 . NH2 15 15 18972 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 18972 _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 $TAU-CNVA . 101297 organism . 'Conus consors' 'Conus consors' . . Eukaryota Metazoa Conus consors . . 'Venom duct' . . . . . . . . . Venom 18972 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 18972 _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 $TAU-CNVA . 'chemical synthesis' . . . . . . . . . . . . . . . VENOM 18972 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 18972 _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.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 18972 NH2 N SMILES ACDLabs 10.04 18972 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 18972 NH2 [NH2] SMILES CACTVS 3.341 18972 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 18972 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 18972 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18972 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 18972 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18972 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 . 18972 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 18972 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 18972 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 . 18972 NH2 2 . SING N HN2 no N 2 . 18972 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18972 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.3 mmol/l' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95 % H2O/5%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 TAU-CNVA '[U-13C; U-15N]' . . 1 $TAU-CNVA . . 2.3 . . mM . . . . 18972 1 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 18972 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'pH [3.0], temp [295], pressure [0.0], ionStrength [0.0]' 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 'ionic strength' 0.0 . mM 18972 1 pH 3.000 . pH 18972 1 pressure 1 . atm 18972 1 temperature 295.000 . K 18972 1 stop_ save_ ############################ # Computer software used # ############################ save_AutoDep _Software.Sf_category software _Software.Sf_framecode AutoDep _Software.Entry_ID 18972 _Software.ID 1 _Software.Name AutoDep _Software.Version 4.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID PDBe . . 18972 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18972 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 18972 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version any _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18972 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18972 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 18972 _Software.ID 3 _Software.Name CNS _Software.Version any _Software.Details 'WATER REFINEMENT USING SCRIPTS FROM THE RECOORD STRUCTURE DETERMINATION AND WATER REFINEMENT PROTOCOL' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE- . . 18972 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18972 3 stop_ save_ save_CYANA _Method.Sf_category method _Method.Sf_framecode CYANA _Method.Entry_ID 18972 _Method.ID 1 _Method.Derivation_type . _Method.Details CYANA _Method.Computer_ID . _Method.Computer_label . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance-500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_Avance-500 _NMR_spectrometer.Entry_ID 18972 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18972 _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 Bruker_Avance-500 Bruker Avance . 500 . . . 18972 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 18972 _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 NOESY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 18972 1 2 DQF-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 18972 1 3 e-COSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 18972 1 4 TOCSY no . . . . . . . . . . 1 $sample_1 solution . . 1 $sample_conditions_1 . . . 1 $Bruker_Avance-500 . . . . . . . . . . . . . . . . 18972 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18972 _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 water proton . . . . ppm 4.811 internal indirect 1 . . . . . . . . . 18972 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 18972 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details 'Origin nmrStar file /ebi/msd/pdb_root/Processing/prepare/3zkt/ebi/TCnVA_3.csdep.csh' _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 NOESY 1 $sample_1 solution 18972 1 2 DQF-COSY 1 $sample_1 solution 18972 1 3 e-COSY 1 $sample_1 solution 18972 1 4 TOCSY 1 $sample_1 solution 18972 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 GLU HA H 1 4.049 0.019 . 1 . 4 . . 1 GLU HA . 18972 1 2 . 1 1 1 1 GLU HB2 H 1 2.114 0.017 . 1 . 5 . . 1 GLU HB2 . 18972 1 3 . 1 1 1 1 GLU HB3 H 1 2.114 0.017 . 1 . 6 . . 1 GLU HB3 . 18972 1 4 . 1 1 1 1 GLU HG2 H 1 2.430 0.023 . 1 . 7 . . 1 GLU HG2 . 18972 1 5 . 1 1 1 1 GLU HG3 H 1 2.430 0.023 . 1 . 8 . . 1 GLU HG3 . 18972 1 6 . 1 1 1 1 GLU CA C 13 55.181 . . 1 . 1 . . 1 GLU CA . 18972 1 7 . 1 1 1 1 GLU CB C 13 29.254 . . 1 . 2 . . 1 GLU CB . 18972 1 8 . 1 1 1 1 GLU CG C 13 33.523 . . 1 . 3 . . 1 GLU CG . 18972 1 9 . 1 1 2 2 CYS H H 1 8.992 0.002 . 1 . 11 . . 2 CYS H . 18972 1 10 . 1 1 2 2 CYS HA H 1 4.715 0.015 . 1 . 12 . . 2 CYS HA . 18972 1 11 . 1 1 2 2 CYS HB2 H 1 3.230 0.022 . 2 . 13 . . 2 CYS HB2 . 18972 1 12 . 1 1 2 2 CYS HB3 H 1 3.160 0.015 . 2 . 14 . . 2 CYS HB3 . 18972 1 13 . 1 1 2 2 CYS CA C 13 56.411 . . 1 . 9 . . 2 CYS CA . 18972 1 14 . 1 1 2 2 CYS CB C 13 43.419 . . 1 . 10 . . 2 CYS CB . 18972 1 15 . 1 1 3 3 CYS H H 1 8.290 0.001 . 1 . 17 . . 3 CYS H . 18972 1 16 . 1 1 3 3 CYS HA H 1 4.461 0.017 . 1 . 18 . . 3 CYS HA . 18972 1 17 . 1 1 3 3 CYS HB2 H 1 3.345 0.017 . 2 . 19 . . 3 CYS HB2 . 18972 1 18 . 1 1 3 3 CYS HB3 H 1 3.182 0.018 . 2 . 20 . . 3 CYS HB3 . 18972 1 19 . 1 1 3 3 CYS CA C 13 57.496 . . 1 . 15 . . 3 CYS CA . 18972 1 20 . 1 1 3 3 CYS CB C 13 40.523 0.014 . 1 . 16 . . 3 CYS CB . 18972 1 21 . 1 1 4 4 HIS H H 1 8.641 0.003 . 1 . 25 . . 4 HIS H . 18972 1 22 . 1 1 4 4 HIS HA H 1 4.517 0.022 . 1 . 26 . . 4 HIS HA . 18972 1 23 . 1 1 4 4 HIS HB2 H 1 3.340 0.02 . 2 . 27 . . 4 HIS HB2 . 18972 1 24 . 1 1 4 4 HIS HB3 H 1 3.282 0.018 . 2 . 28 . . 4 HIS HB3 . 18972 1 25 . 1 1 4 4 HIS HD2 H 1 7.275 0.019 . 1 . 29 . . 4 HIS HD2 . 18972 1 26 . 1 1 4 4 HIS HE1 H 1 8.620 0.023 . 1 . 30 . . 4 HIS HE1 . 18972 1 27 . 1 1 4 4 HIS CA C 13 56.367 . . 1 . 21 . . 4 HIS CA . 18972 1 28 . 1 1 4 4 HIS CB C 13 27.853 0.007 . 1 . 22 . . 4 HIS CB . 18972 1 29 . 1 1 4 4 HIS CD2 C 13 120.092 . . 1 . 23 . . 4 HIS CD2 . 18972 1 30 . 1 1 4 4 HIS CE1 C 13 136.214 . . 1 . 24 . . 4 HIS CE1 . 18972 1 31 . 1 1 5 5 ARG H H 1 8.159 0.003 . 1 . 35 . . 5 ARG H . 18972 1 32 . 1 1 5 5 ARG HA H 1 4.231 0.013 . 1 . 36 . . 5 ARG HA . 18972 1 33 . 1 1 5 5 ARG HB2 H 1 1.900 0.019 . 2 . 37 . . 5 ARG HB2 . 18972 1 34 . 1 1 5 5 ARG HB3 H 1 1.801 0.022 . 2 . 38 . . 5 ARG HB3 . 18972 1 35 . 1 1 5 5 ARG HG2 H 1 1.542 0.017 . 1 . 42 . . 5 ARG HG2 . 18972 1 36 . 1 1 5 5 ARG HG3 H 1 1.542 0.017 . 1 . 43 . . 5 ARG HG3 . 18972 1 37 . 1 1 5 5 ARG HD2 H 1 3.178 0.015 . 1 . 39 . . 5 ARG HD2 . 18972 1 38 . 1 1 5 5 ARG HD3 H 1 3.178 0.015 . 1 . 40 . . 5 ARG HD3 . 18972 1 39 . 1 1 5 5 ARG HE H 1 7.216 0.003 . 1 . 41 . . 5 ARG HE . 18972 1 40 . 1 1 5 5 ARG CA C 13 56.624 . . 1 . 31 . . 5 ARG CA . 18972 1 41 . 1 1 5 5 ARG CB C 13 29.836 0.005 . 1 . 32 . . 5 ARG CB . 18972 1 42 . 1 1 5 5 ARG CG C 13 27.500 . . 1 . 34 . . 5 ARG CG . 18972 1 43 . 1 1 5 5 ARG CD C 13 43.303 . . 1 . 33 . . 5 ARG CD . 18972 1 44 . 1 1 6 6 GLN H H 1 8.055 0.004 . 1 . 47 . . 6 GLN H . 18972 1 45 . 1 1 6 6 GLN HA H 1 4.335 0.014 . 1 . 48 . . 6 GLN HA . 18972 1 46 . 1 1 6 6 GLN HB2 H 1 2.195 0.018 . 2 . 49 . . 6 GLN HB2 . 18972 1 47 . 1 1 6 6 GLN HB3 H 1 2.099 0.015 . 2 . 50 . . 6 GLN HB3 . 18972 1 48 . 1 1 6 6 GLN HG2 H 1 2.383 0.014 . 1 . 53 . . 6 GLN HG2 . 18972 1 49 . 1 1 6 6 GLN HG3 H 1 2.383 0.014 . 1 . 54 . . 6 GLN HG3 . 18972 1 50 . 1 1 6 6 GLN HE21 H 1 7.509 0.001 . 1 . 51 . . 6 GLN HE21 . 18972 1 51 . 1 1 6 6 GLN HE22 H 1 6.877 0.002 . 1 . 52 . . 6 GLN HE22 . 18972 1 52 . 1 1 6 6 GLN CA C 13 55.876 . . 1 . 44 . . 6 GLN CA . 18972 1 53 . 1 1 6 6 GLN CB C 13 29.752 0.001 . 1 . 45 . . 6 GLN CB . 18972 1 54 . 1 1 6 6 GLN CG C 13 33.844 . . 1 . 46 . . 6 GLN CG . 18972 1 55 . 1 1 7 7 LEU H H 1 8.384 0.002 . 1 . 60 . . 7 LEU H . 18972 1 56 . 1 1 7 7 LEU HA H 1 4.160 0.015 . 1 . 61 . . 7 LEU HA . 18972 1 57 . 1 1 7 7 LEU HB2 H 1 1.742 0.019 . 2 . 62 . . 7 LEU HB2 . 18972 1 58 . 1 1 7 7 LEU HB3 H 1 1.617 0.017 . 2 . 63 . . 7 LEU HB3 . 18972 1 59 . 1 1 7 7 LEU HG H 1 1.635 0.027 . 1 . 66 . . 7 LEU HG . 18972 1 60 . 1 1 7 7 LEU HD11 H 1 0.942 0.032 . 2 . 64 . . 7 LEU HD11 . 18972 1 61 . 1 1 7 7 LEU HD12 H 1 0.942 0.032 . 2 . 64 . . 7 LEU HD12 . 18972 1 62 . 1 1 7 7 LEU HD13 H 1 0.942 0.032 . 2 . 64 . . 7 LEU HD13 . 18972 1 63 . 1 1 7 7 LEU HD21 H 1 0.901 0.027 . 2 . 65 . . 7 LEU HD21 . 18972 1 64 . 1 1 7 7 LEU HD22 H 1 0.901 0.027 . 2 . 65 . . 7 LEU HD22 . 18972 1 65 . 1 1 7 7 LEU HD23 H 1 0.901 0.027 . 2 . 65 . . 7 LEU HD23 . 18972 1 66 . 1 1 7 7 LEU CA C 13 56.748 . . 1 . 55 . . 7 LEU CA . 18972 1 67 . 1 1 7 7 LEU CB C 13 42.122 0.007 . 1 . 56 . . 7 LEU CB . 18972 1 68 . 1 1 7 7 LEU CG C 13 27.129 . . 1 . 59 . . 7 LEU CG . 18972 1 69 . 1 1 7 7 LEU CD1 C 13 24.737 . . 2 . 57 . . 7 LEU CD1 . 18972 1 70 . 1 1 7 7 LEU CD2 C 13 23.062 . . 2 . 58 . . 7 LEU CD2 . 18972 1 71 . 1 1 8 8 LEU H H 1 8.164 0.004 . 1 . 72 . . 8 LEU H . 18972 1 72 . 1 1 8 8 LEU HA H 1 4.323 0.013 . 1 . 73 . . 8 LEU HA . 18972 1 73 . 1 1 8 8 LEU HB2 H 1 1.740 0.019 . 2 . 74 . . 8 LEU HB2 . 18972 1 74 . 1 1 8 8 LEU HB3 H 1 1.635 0.023 . 2 . 75 . . 8 LEU HB3 . 18972 1 75 . 1 1 8 8 LEU HG H 1 1.674 . . 1 . 78 . . 8 LEU HG . 18972 1 76 . 1 1 8 8 LEU HD11 H 1 0.882 0.024 . 2 . 76 . . 8 LEU HD11 . 18972 1 77 . 1 1 8 8 LEU HD12 H 1 0.882 0.024 . 2 . 76 . . 8 LEU HD12 . 18972 1 78 . 1 1 8 8 LEU HD13 H 1 0.882 0.024 . 2 . 76 . . 8 LEU HD13 . 18972 1 79 . 1 1 8 8 LEU HD21 H 1 0.932 0.028 . 2 . 77 . . 8 LEU HD21 . 18972 1 80 . 1 1 8 8 LEU HD22 H 1 0.932 0.028 . 2 . 77 . . 8 LEU HD22 . 18972 1 81 . 1 1 8 8 LEU HD23 H 1 0.932 0.028 . 2 . 77 . . 8 LEU HD23 . 18972 1 82 . 1 1 8 8 LEU CA C 13 54.749 . . 1 . 67 . . 8 LEU CA . 18972 1 83 . 1 1 8 8 LEU CB C 13 41.828 0.004 . 1 . 68 . . 8 LEU CB . 18972 1 84 . 1 1 8 8 LEU CG C 13 27.138 . . 1 . 71 . . 8 LEU CG . 18972 1 85 . 1 1 8 8 LEU CD1 C 13 23.318 . . 2 . 69 . . 8 LEU CD1 . 18972 1 86 . 1 1 8 8 LEU CD2 C 13 25.126 . . 2 . 70 . . 8 LEU CD2 . 18972 1 87 . 1 1 9 9 CYS H H 1 8.506 0.001 . 1 . 81 . . 9 CYS H . 18972 1 88 . 1 1 9 9 CYS HA H 1 4.692 0.017 . 1 . 82 . . 9 CYS HA . 18972 1 89 . 1 1 9 9 CYS HB2 H 1 3.479 0.017 . 2 . 83 . . 9 CYS HB2 . 18972 1 90 . 1 1 9 9 CYS HB3 H 1 2.994 0.017 . 2 . 84 . . 9 CYS HB3 . 18972 1 91 . 1 1 9 9 CYS CA C 13 56.039 . . 1 . 79 . . 9 CYS CA . 18972 1 92 . 1 1 9 9 CYS CB C 13 40.590 0.001 . 1 . 80 . . 9 CYS CB . 18972 1 93 . 1 1 10 10 CYS H H 1 8.428 0.002 . 1 . 87 . . 10 CYS H . 18972 1 94 . 1 1 10 10 CYS HA H 1 4.440 0.018 . 1 . 88 . . 10 CYS HA . 18972 1 95 . 1 1 10 10 CYS HB2 H 1 3.429 0.022 . 2 . 89 . . 10 CYS HB2 . 18972 1 96 . 1 1 10 10 CYS HB3 H 1 3.234 0.014 . 2 . 90 . . 10 CYS HB3 . 18972 1 97 . 1 1 10 10 CYS CA C 13 57.639 . . 1 . 85 . . 10 CYS CA . 18972 1 98 . 1 1 10 10 CYS CB C 13 40.204 . . 1 . 86 . . 10 CYS CB . 18972 1 99 . 1 1 11 11 LEU H H 1 8.062 0.003 . 1 . 96 . . 11 LEU H . 18972 1 100 . 1 1 11 11 LEU HA H 1 4.269 0.019 . 1 . 97 . . 11 LEU HA . 18972 1 101 . 1 1 11 11 LEU HB2 H 1 1.657 0.023 . 2 . 98 . . 11 LEU HB2 . 18972 1 102 . 1 1 11 11 LEU HB3 H 1 1.505 0.021 . 2 . 99 . . 11 LEU HB3 . 18972 1 103 . 1 1 11 11 LEU HG H 1 1.591 0.024 . 1 . 102 . . 11 LEU HG . 18972 1 104 . 1 1 11 11 LEU HD11 H 1 0.923 . . 2 . 100 . . 11 LEU HD11 . 18972 1 105 . 1 1 11 11 LEU HD12 H 1 0.923 . . 2 . 100 . . 11 LEU HD12 . 18972 1 106 . 1 1 11 11 LEU HD13 H 1 0.923 . . 2 . 100 . . 11 LEU HD13 . 18972 1 107 . 1 1 11 11 LEU HD21 H 1 0.938 0.032 . 2 . 101 . . 11 LEU HD21 . 18972 1 108 . 1 1 11 11 LEU HD22 H 1 0.938 0.032 . 2 . 101 . . 11 LEU HD22 . 18972 1 109 . 1 1 11 11 LEU HD23 H 1 0.938 0.032 . 2 . 101 . . 11 LEU HD23 . 18972 1 110 . 1 1 11 11 LEU CA C 13 55.689 . . 1 . 91 . . 11 LEU CA . 18972 1 111 . 1 1 11 11 LEU CB C 13 42.359 0.007 . 1 . 92 . . 11 LEU CB . 18972 1 112 . 1 1 11 11 LEU CG C 13 27.156 . . 1 . 95 . . 11 LEU CG . 18972 1 113 . 1 1 11 11 LEU CD1 C 13 23.277 . . 2 . 93 . . 11 LEU CD1 . 18972 1 114 . 1 1 11 11 LEU CD2 C 13 24.873 . . 2 . 94 . . 11 LEU CD2 . 18972 1 115 . 1 1 12 12 ARG H H 1 8.254 0.002 . 1 . 107 . . 12 ARG H . 18972 1 116 . 1 1 12 12 ARG HA H 1 4.261 0.012 . 1 . 108 . . 12 ARG HA . 18972 1 117 . 1 1 12 12 ARG HB2 H 1 1.689 0.018 . 1 . 109 . . 12 ARG HB2 . 18972 1 118 . 1 1 12 12 ARG HB3 H 1 1.689 0.018 . 1 . 110 . . 12 ARG HB3 . 18972 1 119 . 1 1 12 12 ARG HG2 H 1 1.530 0.02 . 2 . 114 . . 12 ARG HG2 . 18972 1 120 . 1 1 12 12 ARG HG3 H 1 1.472 0.015 . 2 . 115 . . 12 ARG HG3 . 18972 1 121 . 1 1 12 12 ARG HD2 H 1 3.137 0.017 . 1 . 111 . . 12 ARG HD2 . 18972 1 122 . 1 1 12 12 ARG HD3 H 1 3.137 0.017 . 1 . 112 . . 12 ARG HD3 . 18972 1 123 . 1 1 12 12 ARG HE H 1 7.151 0.004 . 1 . 113 . . 12 ARG HE . 18972 1 124 . 1 1 12 12 ARG CA C 13 55.689 . . 1 . 103 . . 12 ARG CA . 18972 1 125 . 1 1 12 12 ARG CB C 13 30.918 . . 1 . 104 . . 12 ARG CB . 18972 1 126 . 1 1 12 12 ARG CG C 13 27.085 0.001 . 1 . 106 . . 12 ARG CG . 18972 1 127 . 1 1 12 12 ARG CD C 13 43.253 . . 1 . 105 . . 12 ARG CD . 18972 1 128 . 1 1 13 13 PHE H H 1 8.317 0.003 . 1 . 122 . . 13 PHE H . 18972 1 129 . 1 1 13 13 PHE HA H 1 4.620 0.019 . 1 . 123 . . 13 PHE HA . 18972 1 130 . 1 1 13 13 PHE HB2 H 1 3.045 0.016 . 1 . 124 . . 13 PHE HB2 . 18972 1 131 . 1 1 13 13 PHE HB3 H 1 3.045 0.016 . 1 . 125 . . 13 PHE HB3 . 18972 1 132 . 1 1 13 13 PHE HD1 H 1 7.221 0.003 . 3 . 126 . . 13 PHE HD1 . 18972 1 133 . 1 1 13 13 PHE HD2 H 1 7.221 0.003 . 3 . 127 . . 13 PHE HD2 . 18972 1 134 . 1 1 13 13 PHE HE1 H 1 7.322 0.001 . 3 . 128 . . 13 PHE HE1 . 18972 1 135 . 1 1 13 13 PHE HE2 H 1 7.322 0.001 . 3 . 129 . . 13 PHE HE2 . 18972 1 136 . 1 1 13 13 PHE CA C 13 57.685 . . 1 . 116 . . 13 PHE CA . 18972 1 137 . 1 1 13 13 PHE CB C 13 39.756 . . 1 . 117 . . 13 PHE CB . 18972 1 138 . 1 1 13 13 PHE CD1 C 13 132.241 . . 3 . 118 . . 13 PHE CD1 . 18972 1 139 . 1 1 13 13 PHE CD2 C 13 132.241 . . 3 . 119 . . 13 PHE CD2 . 18972 1 140 . 1 1 13 13 PHE CE1 C 13 131.654 . . 3 . 120 . . 13 PHE CE1 . 18972 1 141 . 1 1 13 13 PHE CE2 C 13 131.654 . . 3 . 121 . . 13 PHE CE2 . 18972 1 142 . 1 1 14 14 VAL H H 1 8.023 0.008 . 1 . 134 . . 14 VAL H . 18972 1 143 . 1 1 14 14 VAL HA H 1 4.006 0.017 . 1 . 135 . . 14 VAL HA . 18972 1 144 . 1 1 14 14 VAL HB H 1 1.979 0.024 . 1 . 136 . . 14 VAL HB . 18972 1 145 . 1 1 14 14 VAL HG11 H 1 0.883 0.03 . 2 . 137 . . 14 VAL HG11 . 18972 1 146 . 1 1 14 14 VAL HG12 H 1 0.883 0.03 . 2 . 137 . . 14 VAL HG12 . 18972 1 147 . 1 1 14 14 VAL HG13 H 1 0.883 0.03 . 2 . 137 . . 14 VAL HG13 . 18972 1 148 . 1 1 14 14 VAL HG21 H 1 0.875 0.023 . 2 . 138 . . 14 VAL HG21 . 18972 1 149 . 1 1 14 14 VAL HG22 H 1 0.875 0.023 . 2 . 138 . . 14 VAL HG22 . 18972 1 150 . 1 1 14 14 VAL HG23 H 1 0.875 0.023 . 2 . 138 . . 14 VAL HG23 . 18972 1 151 . 1 1 14 14 VAL CA C 13 61.888 . . 1 . 130 . . 14 VAL CA . 18972 1 152 . 1 1 14 14 VAL CB C 13 32.661 . . 1 . 131 . . 14 VAL CB . 18972 1 153 . 1 1 14 14 VAL CG1 C 13 20.982 . . 2 . 132 . . 14 VAL CG1 . 18972 1 154 . 1 1 14 14 VAL CG2 C 13 20.296 . . 2 . 133 . . 14 VAL CG2 . 18972 1 stop_ save_