data_30728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30728 _Entry.Title ; Structural characterization of novel conotoxin MIIIB derived from Conus magus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-25 _Entry.Accession_date 2020-02-25 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 N. Loening N. M. . . 30728 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID TOXIN . 30728 'venom peptide' . 30728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 63 30728 '15N chemical shifts' 20 30728 '1H chemical shifts' 135 30728 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 . . 2021-01-29 . original BMRB . 30728 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VY7 'BMRB Entry Tracking System' 30728 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30728 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Discovery and characterization of novel conotoxin MIIIB derived from Conus magus: The expansion of conotoxin diversity ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 R. Zhang R. Y. . . 30728 1 2 M. Espirtu M. J. . . 30728 1 3 N. Loening N. M. . . 30728 1 4 C. Kapono C. A. . . 30728 1 5 J. Bingham J. P. . . 30728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30728 _Assembly.ID 1 _Assembly.Name 'Conotoxin MIIIB' _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 . . . . . . 30728 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 2 2 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 30728 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 19 19 SG . . . . . . . . . . . . 30728 1 3 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . . . 30728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30728 _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 ; MCCGEGSSCPKYFRNSQICH 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 2457.898 _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 . MET . 30728 1 2 . CYS . 30728 1 3 . CYS . 30728 1 4 . GLY . 30728 1 5 . GLU . 30728 1 6 . GLY . 30728 1 7 . SER . 30728 1 8 . SER . 30728 1 9 . CYS . 30728 1 10 . PRO . 30728 1 11 . LYS . 30728 1 12 . TYR . 30728 1 13 . PHE . 30728 1 14 . ARG . 30728 1 15 . ASN . 30728 1 16 . SER . 30728 1 17 . GLN . 30728 1 18 . ILE . 30728 1 19 . CYS . 30728 1 20 . HIS . 30728 1 21 . CYS . 30728 1 22 . CYS . 30728 1 23 . NH2 . 30728 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 . MET 1 1 30728 1 . CYS 2 2 30728 1 . CYS 3 3 30728 1 . GLY 4 4 30728 1 . GLU 5 5 30728 1 . GLY 6 6 30728 1 . SER 7 7 30728 1 . SER 8 8 30728 1 . CYS 9 9 30728 1 . PRO 10 10 30728 1 . LYS 11 11 30728 1 . TYR 12 12 30728 1 . PHE 13 13 30728 1 . ARG 14 14 30728 1 . ASN 15 15 30728 1 . SER 16 16 30728 1 . GLN 17 17 30728 1 . ILE 18 18 30728 1 . CYS 19 19 30728 1 . HIS 20 20 30728 1 . CYS 21 21 30728 1 . CYS 22 22 30728 1 . NH2 23 23 30728 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 30728 _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 . 6492 organism . 'Conus magus' 'Conus magus' . . Eukaryota Metazoa Conus magus . . . . . . . . . . . . . 30728 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 30728 _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' . . . . . . . . . . . . . . . . 30728 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 30728 _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 30728 NH2 N SMILES ACDLabs 10.04 30728 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30728 NH2 [NH2] SMILES CACTVS 3.341 30728 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30728 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30728 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30728 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 30728 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30728 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 . 30728 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30728 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30728 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 . 30728 NH2 2 . SING N HN2 no N 2 . 30728 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30728 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM MIIIB Isomer F, 0.5 mM DSS, 95% H2O/5% D2O' _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 'MIIIB Isomer F' 'natural abundance' . . 1 $entity_1 . . 2 . . mM . . . . 30728 1 2 DSS 'natural abundance' . . . . . . 0.5 . . mM . . . . 30728 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 30728 _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 'ionic strength' 0 . mM 30728 1 pH 3.8 . pH 30728 1 pressure 1 . atm 30728 1 temperature 298 . K 30728 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30728 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version 1.21 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 30728 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30728 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30728 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30728 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30728 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30728 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30728 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30728 3 'peak picking' . 30728 3 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 30728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30728 _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 HD' . 800 . . . 30728 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 30728 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30728 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30728 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30728 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30728 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 30728 _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 C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30728 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30728 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30728 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 30728 _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 NOESY' . . . 30728 1 2 '2D 1H-1H TOCSY' . . . 30728 1 3 '2D 1H-15N HSQC' . . . 30728 1 4 '2D 1H-13C HSQC' . . . 30728 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 MET HA H 1 4.156 0.002 . 1 . . . . A 1 MET HA . 30728 1 2 . 1 . 1 1 1 MET HB2 H 1 2.199 0.003 . 1 . . . . A 1 MET HB2 . 30728 1 3 . 1 . 1 1 1 MET HB3 H 1 2.199 0.003 . 1 . . . . A 1 MET HB3 . 30728 1 4 . 1 . 1 1 1 MET HG2 H 1 2.480 0.021 . 2 . . . . A 1 MET HG2 . 30728 1 5 . 1 . 1 1 1 MET HG3 H 1 2.635 0.006 . 2 . . . . A 1 MET HG3 . 30728 1 6 . 1 . 1 1 1 MET HE1 H 1 2.102 0.006 . 1 . . . . A 1 MET HE1 . 30728 1 7 . 1 . 1 1 1 MET HE2 H 1 2.102 0.006 . 1 . . . . A 1 MET HE2 . 30728 1 8 . 1 . 1 1 1 MET HE3 H 1 2.102 0.006 . 1 . . . . A 1 MET HE3 . 30728 1 9 . 1 . 1 1 1 MET CA C 13 54.700 0.000 . 1 . . . . A 1 MET CA . 30728 1 10 . 1 . 1 1 1 MET CB C 13 33.195 0.000 . 1 . . . . A 1 MET CB . 30728 1 11 . 1 . 1 1 1 MET CG C 13 30.609 0.000 . 1 . . . . A 1 MET CG . 30728 1 12 . 1 . 1 1 1 MET CE C 13 16.785 0.000 . 1 . . . . A 1 MET CE . 30728 1 13 . 1 . 1 2 2 CYS H H 1 9.208 0.004 . 1 . . . . A 2 CYS H . 30728 1 14 . 1 . 1 2 2 CYS HA H 1 4.870 0.005 . 1 . . . . A 2 CYS HA . 30728 1 15 . 1 . 1 2 2 CYS HB2 H 1 2.754 0.002 . 2 . . . . A 2 CYS HB2 . 30728 1 16 . 1 . 1 2 2 CYS HB3 H 1 3.240 0.009 . 2 . . . . A 2 CYS HB3 . 30728 1 17 . 1 . 1 2 2 CYS CB C 13 39.690 0.003 . 1 . . . . A 2 CYS CB . 30728 1 18 . 1 . 1 2 2 CYS N N 15 125.634 0.000 . 1 . . . . A 2 CYS N . 30728 1 19 . 1 . 1 3 3 CYS H H 1 8.830 0.002 . 1 . . . . A 3 CYS H . 30728 1 20 . 1 . 1 3 3 CYS HA H 1 4.640 0.005 . 1 . . . . A 3 CYS HA . 30728 1 21 . 1 . 1 3 3 CYS HB2 H 1 2.849 0.004 . 2 . . . . A 3 CYS HB2 . 30728 1 22 . 1 . 1 3 3 CYS HB3 H 1 3.185 0.015 . 2 . . . . A 3 CYS HB3 . 30728 1 23 . 1 . 1 3 3 CYS CA C 13 54.463 0.000 . 1 . . . . A 3 CYS CA . 30728 1 24 . 1 . 1 3 3 CYS CB C 13 39.114 0.007 . 1 . . . . A 3 CYS CB . 30728 1 25 . 1 . 1 3 3 CYS N N 15 122.346 0.000 . 1 . . . . A 3 CYS N . 30728 1 26 . 1 . 1 4 4 GLY H H 1 8.664 0.005 . 1 . . . . A 4 GLY H . 30728 1 27 . 1 . 1 4 4 GLY HA2 H 1 3.970 0.010 . 2 . . . . A 4 GLY HA2 . 30728 1 28 . 1 . 1 4 4 GLY HA3 H 1 3.888 0.008 . 2 . . . . A 4 GLY HA3 . 30728 1 29 . 1 . 1 4 4 GLY CA C 13 44.938 0.004 . 1 . . . . A 4 GLY CA . 30728 1 30 . 1 . 1 4 4 GLY N N 15 108.970 0.000 . 1 . . . . A 4 GLY N . 30728 1 31 . 1 . 1 5 5 GLU H H 1 8.741 0.004 . 1 . . . . A 5 GLU H . 30728 1 32 . 1 . 1 5 5 GLU HA H 1 4.127 0.003 . 1 . . . . A 5 GLU HA . 30728 1 33 . 1 . 1 5 5 GLU HB2 H 1 2.002 0.003 . 1 . . . . A 5 GLU HB2 . 30728 1 34 . 1 . 1 5 5 GLU HB3 H 1 2.002 0.003 . 1 . . . . A 5 GLU HB3 . 30728 1 35 . 1 . 1 5 5 GLU HG2 H 1 2.342 0.002 . 1 . . . . A 5 GLU HG2 . 30728 1 36 . 1 . 1 5 5 GLU HG3 H 1 2.342 0.002 . 1 . . . . A 5 GLU HG3 . 30728 1 37 . 1 . 1 5 5 GLU CA C 13 57.900 0.000 . 1 . . . . A 5 GLU CA . 30728 1 38 . 1 . 1 5 5 GLU CB C 13 28.998 0.000 . 1 . . . . A 5 GLU CB . 30728 1 39 . 1 . 1 5 5 GLU CG C 13 35.214 0.000 . 1 . . . . A 5 GLU CG . 30728 1 40 . 1 . 1 5 5 GLU N N 15 123.961 0.000 . 1 . . . . A 5 GLU N . 30728 1 41 . 1 . 1 6 6 GLY H H 1 9.052 0.006 . 1 . . . . A 6 GLY H . 30728 1 42 . 1 . 1 6 6 GLY HA2 H 1 3.770 0.009 . 2 . . . . A 6 GLY HA2 . 30728 1 43 . 1 . 1 6 6 GLY HA3 H 1 4.131 0.006 . 2 . . . . A 6 GLY HA3 . 30728 1 44 . 1 . 1 6 6 GLY CA C 13 45.467 0.004 . 1 . . . . A 6 GLY CA . 30728 1 45 . 1 . 1 6 6 GLY N N 15 113.630 0.000 . 1 . . . . A 6 GLY N . 30728 1 46 . 1 . 1 7 7 SER H H 1 7.556 0.003 . 1 . . . . A 7 SER H . 30728 1 47 . 1 . 1 7 7 SER HA H 1 4.577 0.006 . 1 . . . . A 7 SER HA . 30728 1 48 . 1 . 1 7 7 SER HB2 H 1 3.660 0.002 . 1 . . . . A 7 SER HB2 . 30728 1 49 . 1 . 1 7 7 SER HB3 H 1 3.660 0.002 . 1 . . . . A 7 SER HB3 . 30728 1 50 . 1 . 1 7 7 SER CA C 13 57.184 0.000 . 1 . . . . A 7 SER CA . 30728 1 51 . 1 . 1 7 7 SER CB C 13 64.526 0.000 . 1 . . . . A 7 SER CB . 30728 1 52 . 1 . 1 7 7 SER N N 15 114.245 0.000 . 1 . . . . A 7 SER N . 30728 1 53 . 1 . 1 8 8 SER H H 1 8.555 0.005 . 1 . . . . A 8 SER H . 30728 1 54 . 1 . 1 8 8 SER HA H 1 4.419 0.004 . 1 . . . . A 8 SER HA . 30728 1 55 . 1 . 1 8 8 SER HB2 H 1 3.914 0.001 . 1 . . . . A 8 SER HB2 . 30728 1 56 . 1 . 1 8 8 SER HB3 H 1 3.914 0.001 . 1 . . . . A 8 SER HB3 . 30728 1 57 . 1 . 1 8 8 SER CA C 13 59.226 0.000 . 1 . . . . A 8 SER CA . 30728 1 58 . 1 . 1 8 8 SER CB C 13 63.243 0.000 . 1 . . . . A 8 SER CB . 30728 1 59 . 1 . 1 8 8 SER N N 15 120.914 0.000 . 1 . . . . A 8 SER N . 30728 1 60 . 1 . 1 9 9 CYS H H 1 8.436 0.005 . 1 . . . . A 9 CYS H . 30728 1 61 . 1 . 1 9 9 CYS HA H 1 4.689 0.006 . 1 . . . . A 9 CYS HA . 30728 1 62 . 1 . 1 9 9 CYS HB2 H 1 2.518 0.006 . 2 . . . . A 9 CYS HB2 . 30728 1 63 . 1 . 1 9 9 CYS HB3 H 1 3.097 0.006 . 2 . . . . A 9 CYS HB3 . 30728 1 64 . 1 . 1 9 9 CYS CA C 13 52.923 0.000 . 1 . . . . A 9 CYS CA . 30728 1 65 . 1 . 1 9 9 CYS CB C 13 46.900 0.017 . 1 . . . . A 9 CYS CB . 30728 1 66 . 1 . 1 9 9 CYS N N 15 116.303 0.000 . 1 . . . . A 9 CYS N . 30728 1 67 . 1 . 1 10 10 PRO HA H 1 4.527 0.003 . 1 . . . . A 10 PRO HA . 30728 1 68 . 1 . 1 10 10 PRO HB2 H 1 2.093 0.007 . 2 . . . . A 10 PRO HB2 . 30728 1 69 . 1 . 1 10 10 PRO HB3 H 1 2.740 0.011 . 2 . . . . A 10 PRO HB3 . 30728 1 70 . 1 . 1 10 10 PRO HG2 H 1 2.205 0.003 . 2 . . . . A 10 PRO HG2 . 30728 1 71 . 1 . 1 10 10 PRO HG3 H 1 1.989 0.004 . 2 . . . . A 10 PRO HG3 . 30728 1 72 . 1 . 1 10 10 PRO HD2 H 1 3.605 0.004 . 2 . . . . A 10 PRO HD2 . 30728 1 73 . 1 . 1 10 10 PRO HD3 H 1 3.850 0.013 . 2 . . . . A 10 PRO HD3 . 30728 1 74 . 1 . 1 10 10 PRO CA C 13 62.957 0.000 . 1 . . . . A 10 PRO CA . 30728 1 75 . 1 . 1 10 10 PRO CB C 13 36.205 0.005 . 1 . . . . A 10 PRO CB . 30728 1 76 . 1 . 1 10 10 PRO CG C 13 24.777 0.005 . 1 . . . . A 10 PRO CG . 30728 1 77 . 1 . 1 10 10 PRO CD C 13 50.344 0.005 . 1 . . . . A 10 PRO CD . 30728 1 78 . 1 . 1 11 11 LYS H H 1 7.733 0.003 . 1 . . . . A 11 LYS H . 30728 1 79 . 1 . 1 11 11 LYS HA H 1 4.849 0.005 . 1 . . . . A 11 LYS HA . 30728 1 80 . 1 . 1 11 11 LYS HB2 H 1 1.812 0.021 . 2 . . . . A 11 LYS HB2 . 30728 1 81 . 1 . 1 11 11 LYS HB3 H 1 1.857 0.003 . 2 . . . . A 11 LYS HB3 . 30728 1 82 . 1 . 1 11 11 LYS HG2 H 1 1.316 0.004 . 2 . . . . A 11 LYS HG2 . 30728 1 83 . 1 . 1 11 11 LYS HG3 H 1 1.460 0.005 . 2 . . . . A 11 LYS HG3 . 30728 1 84 . 1 . 1 11 11 LYS HD2 H 1 1.644 0.009 . 1 . . . . A 11 LYS HD2 . 30728 1 85 . 1 . 1 11 11 LYS HD3 H 1 1.644 0.009 . 1 . . . . A 11 LYS HD3 . 30728 1 86 . 1 . 1 11 11 LYS HE2 H 1 2.937 0.003 . 2 . . . . A 11 LYS HE2 . 30728 1 87 . 1 . 1 11 11 LYS HE3 H 1 2.982 0.003 . 2 . . . . A 11 LYS HE3 . 30728 1 88 . 1 . 1 11 11 LYS HZ1 H 1 7.491 0.002 . 1 . . . . A 11 LYS HZ1 . 30728 1 89 . 1 . 1 11 11 LYS HZ2 H 1 7.491 0.002 . 1 . . . . A 11 LYS HZ2 . 30728 1 90 . 1 . 1 11 11 LYS HZ3 H 1 7.491 0.002 . 1 . . . . A 11 LYS HZ3 . 30728 1 91 . 1 . 1 11 11 LYS CB C 13 36.398 0.007 . 1 . . . . A 11 LYS CB . 30728 1 92 . 1 . 1 11 11 LYS CG C 13 25.370 0.014 . 1 . . . . A 11 LYS CG . 30728 1 93 . 1 . 1 11 11 LYS CD C 13 29.226 0.000 . 1 . . . . A 11 LYS CD . 30728 1 94 . 1 . 1 11 11 LYS CE C 13 42.357 0.006 . 1 . . . . A 11 LYS CE . 30728 1 95 . 1 . 1 11 11 LYS N N 15 117.355 0.000 . 1 . . . . A 11 LYS N . 30728 1 96 . 1 . 1 12 12 TYR H H 1 9.017 0.006 . 1 . . . . A 12 TYR H . 30728 1 97 . 1 . 1 12 12 TYR HA H 1 5.189 0.003 . 1 . . . . A 12 TYR HA . 30728 1 98 . 1 . 1 12 12 TYR HB2 H 1 2.826 0.015 . 2 . . . . A 12 TYR HB2 . 30728 1 99 . 1 . 1 12 12 TYR HB3 H 1 2.854 0.011 . 2 . . . . A 12 TYR HB3 . 30728 1 100 . 1 . 1 12 12 TYR HD1 H 1 6.899 0.011 . 1 . . . . A 12 TYR HD1 . 30728 1 101 . 1 . 1 12 12 TYR HD2 H 1 6.899 0.011 . 1 . . . . A 12 TYR HD2 . 30728 1 102 . 1 . 1 12 12 TYR HE1 H 1 6.814 0.003 . 1 . . . . A 12 TYR HE1 . 30728 1 103 . 1 . 1 12 12 TYR HE2 H 1 6.814 0.003 . 1 . . . . A 12 TYR HE2 . 30728 1 104 . 1 . 1 12 12 TYR CA C 13 57.299 0.000 . 1 . . . . A 12 TYR CA . 30728 1 105 . 1 . 1 12 12 TYR CB C 13 42.656 0.010 . 1 . . . . A 12 TYR CB . 30728 1 106 . 1 . 1 12 12 TYR CD1 C 13 133.076 0.000 . 1 . . . . A 12 TYR CD1 . 30728 1 107 . 1 . 1 12 12 TYR CD2 C 13 133.076 0.000 . 1 . . . . A 12 TYR CD2 . 30728 1 108 . 1 . 1 12 12 TYR CE1 C 13 117.931 0.000 . 1 . . . . A 12 TYR CE1 . 30728 1 109 . 1 . 1 12 12 TYR CE2 C 13 117.931 0.000 . 1 . . . . A 12 TYR CE2 . 30728 1 110 . 1 . 1 12 12 TYR N N 15 121.813 0.000 . 1 . . . . A 12 TYR N . 30728 1 111 . 1 . 1 13 13 PHE H H 1 9.050 0.012 . 1 . . . . A 13 PHE H . 30728 1 112 . 1 . 1 13 13 PHE HA H 1 4.816 0.006 . 1 . . . . A 13 PHE HA . 30728 1 113 . 1 . 1 13 13 PHE HB2 H 1 2.919 0.008 . 2 . . . . A 13 PHE HB2 . 30728 1 114 . 1 . 1 13 13 PHE HB3 H 1 3.104 0.005 . 2 . . . . A 13 PHE HB3 . 30728 1 115 . 1 . 1 13 13 PHE HD1 H 1 7.333 0.003 . 1 . . . . A 13 PHE HD1 . 30728 1 116 . 1 . 1 13 13 PHE HD2 H 1 7.333 0.003 . 1 . . . . A 13 PHE HD2 . 30728 1 117 . 1 . 1 13 13 PHE HE1 H 1 7.388 0.003 . 1 . . . . A 13 PHE HE1 . 30728 1 118 . 1 . 1 13 13 PHE HE2 H 1 7.388 0.003 . 1 . . . . A 13 PHE HE2 . 30728 1 119 . 1 . 1 13 13 PHE HZ H 1 7.315 0.003 . 1 . . . . A 13 PHE HZ . 30728 1 120 . 1 . 1 13 13 PHE CB C 13 41.431 0.004 . 1 . . . . A 13 PHE CB . 30728 1 121 . 1 . 1 13 13 PHE CD1 C 13 131.838 0.000 . 1 . . . . A 13 PHE CD1 . 30728 1 122 . 1 . 1 13 13 PHE CD2 C 13 131.838 0.000 . 1 . . . . A 13 PHE CD2 . 30728 1 123 . 1 . 1 13 13 PHE CE1 C 13 131.570 0.000 . 1 . . . . A 13 PHE CE1 . 30728 1 124 . 1 . 1 13 13 PHE CE2 C 13 131.570 0.000 . 1 . . . . A 13 PHE CE2 . 30728 1 125 . 1 . 1 13 13 PHE CZ C 13 129.965 0.000 . 1 . . . . A 13 PHE CZ . 30728 1 126 . 1 . 1 13 13 PHE N N 15 121.687 0.000 . 1 . . . . A 13 PHE N . 30728 1 127 . 1 . 1 14 14 ARG H H 1 9.119 0.010 . 1 . . . . A 14 ARG H . 30728 1 128 . 1 . 1 14 14 ARG HA H 1 3.593 0.003 . 1 . . . . A 14 ARG HA . 30728 1 129 . 1 . 1 14 14 ARG HB2 H 1 1.601 0.005 . 2 . . . . A 14 ARG HB2 . 30728 1 130 . 1 . 1 14 14 ARG HB3 H 1 1.717 0.005 . 2 . . . . A 14 ARG HB3 . 30728 1 131 . 1 . 1 14 14 ARG HG2 H 1 0.642 0.008 . 2 . . . . A 14 ARG HG2 . 30728 1 132 . 1 . 1 14 14 ARG HG3 H 1 1.096 0.003 . 2 . . . . A 14 ARG HG3 . 30728 1 133 . 1 . 1 14 14 ARG HD2 H 1 2.942 0.007 . 1 . . . . A 14 ARG HD2 . 30728 1 134 . 1 . 1 14 14 ARG HD3 H 1 2.942 0.007 . 1 . . . . A 14 ARG HD3 . 30728 1 135 . 1 . 1 14 14 ARG HE H 1 6.981 0.003 . 1 . . . . A 14 ARG HE . 30728 1 136 . 1 . 1 14 14 ARG CA C 13 57.862 0.000 . 1 . . . . A 14 ARG CA . 30728 1 137 . 1 . 1 14 14 ARG CB C 13 27.483 0.000 . 1 . . . . A 14 ARG CB . 30728 1 138 . 1 . 1 14 14 ARG CG C 13 27.006 0.008 . 1 . . . . A 14 ARG CG . 30728 1 139 . 1 . 1 14 14 ARG CD C 13 43.512 0.000 . 1 . . . . A 14 ARG CD . 30728 1 140 . 1 . 1 14 14 ARG NE N 15 85.401 0.000 . 1 . . . . A 14 ARG NE . 30728 1 141 . 1 . 1 15 15 ASN H H 1 8.625 0.004 . 1 . . . . A 15 ASN H . 30728 1 142 . 1 . 1 15 15 ASN HA H 1 4.521 0.004 . 1 . . . . A 15 ASN HA . 30728 1 143 . 1 . 1 15 15 ASN HB2 H 1 2.940 0.007 . 2 . . . . A 15 ASN HB2 . 30728 1 144 . 1 . 1 15 15 ASN HB3 H 1 3.012 0.003 . 2 . . . . A 15 ASN HB3 . 30728 1 145 . 1 . 1 15 15 ASN HD21 H 1 6.894 0.003 . 1 . . . . A 15 ASN HD21 . 30728 1 146 . 1 . 1 15 15 ASN HD22 H 1 7.566 0.004 . 1 . . . . A 15 ASN HD22 . 30728 1 147 . 1 . 1 15 15 ASN CA C 13 54.327 0.000 . 1 . . . . A 15 ASN CA . 30728 1 148 . 1 . 1 15 15 ASN CB C 13 38.006 0.000 . 1 . . . . A 15 ASN CB . 30728 1 149 . 1 . 1 15 15 ASN N N 15 113.983 0.000 . 1 . . . . A 15 ASN N . 30728 1 150 . 1 . 1 15 15 ASN ND2 N 15 112.953 0.002 . 1 . . . . A 15 ASN ND2 . 30728 1 151 . 1 . 1 16 16 SER H H 1 8.180 0.004 . 1 . . . . A 16 SER H . 30728 1 152 . 1 . 1 16 16 SER HA H 1 4.821 0.006 . 1 . . . . A 16 SER HA . 30728 1 153 . 1 . 1 16 16 SER HB2 H 1 3.915 0.010 . 2 . . . . A 16 SER HB2 . 30728 1 154 . 1 . 1 16 16 SER HB3 H 1 3.938 0.018 . 2 . . . . A 16 SER HB3 . 30728 1 155 . 1 . 1 16 16 SER CB C 13 64.706 0.000 . 1 . . . . A 16 SER CB . 30728 1 156 . 1 . 1 16 16 SER N N 15 115.352 0.000 . 1 . . . . A 16 SER N . 30728 1 157 . 1 . 1 17 17 GLN H H 1 9.057 0.010 . 1 . . . . A 17 GLN H . 30728 1 158 . 1 . 1 17 17 GLN HA H 1 3.886 0.012 . 1 . . . . A 17 GLN HA . 30728 1 159 . 1 . 1 17 17 GLN HB2 H 1 1.847 0.004 . 2 . . . . A 17 GLN HB2 . 30728 1 160 . 1 . 1 17 17 GLN HB3 H 1 2.004 0.008 . 2 . . . . A 17 GLN HB3 . 30728 1 161 . 1 . 1 17 17 GLN HG2 H 1 1.768 0.019 . 2 . . . . A 17 GLN HG2 . 30728 1 162 . 1 . 1 17 17 GLN HG3 H 1 1.820 0.014 . 2 . . . . A 17 GLN HG3 . 30728 1 163 . 1 . 1 17 17 GLN HE21 H 1 6.924 0.004 . 1 . . . . A 17 GLN HE21 . 30728 1 164 . 1 . 1 17 17 GLN HE22 H 1 7.232 0.005 . 1 . . . . A 17 GLN HE22 . 30728 1 165 . 1 . 1 17 17 GLN CA C 13 56.653 0.000 . 1 . . . . A 17 GLN CA . 30728 1 166 . 1 . 1 17 17 GLN CB C 13 29.939 0.008 . 1 . . . . A 17 GLN CB . 30728 1 167 . 1 . 1 17 17 GLN CG C 13 35.813 0.002 . 1 . . . . A 17 GLN CG . 30728 1 168 . 1 . 1 17 17 GLN NE2 N 15 110.550 0.003 . 1 . . . . A 17 GLN NE2 . 30728 1 169 . 1 . 1 18 18 ILE H H 1 8.851 0.005 . 1 . . . . A 18 ILE H . 30728 1 170 . 1 . 1 18 18 ILE HA H 1 4.209 0.004 . 1 . . . . A 18 ILE HA . 30728 1 171 . 1 . 1 18 18 ILE HB H 1 1.729 0.005 . 1 . . . . A 18 ILE HB . 30728 1 172 . 1 . 1 18 18 ILE HG12 H 1 0.976 0.005 . 2 . . . . A 18 ILE HG12 . 30728 1 173 . 1 . 1 18 18 ILE HG13 H 1 1.316 0.004 . 2 . . . . A 18 ILE HG13 . 30728 1 174 . 1 . 1 18 18 ILE HG21 H 1 0.856 0.003 . 1 . . . . A 18 ILE HG21 . 30728 1 175 . 1 . 1 18 18 ILE HG22 H 1 0.856 0.003 . 1 . . . . A 18 ILE HG22 . 30728 1 176 . 1 . 1 18 18 ILE HG23 H 1 0.856 0.003 . 1 . . . . A 18 ILE HG23 . 30728 1 177 . 1 . 1 18 18 ILE HD11 H 1 0.767 0.006 . 1 . . . . A 18 ILE HD11 . 30728 1 178 . 1 . 1 18 18 ILE HD12 H 1 0.767 0.006 . 1 . . . . A 18 ILE HD12 . 30728 1 179 . 1 . 1 18 18 ILE HD13 H 1 0.767 0.006 . 1 . . . . A 18 ILE HD13 . 30728 1 180 . 1 . 1 18 18 ILE CA C 13 61.874 0.000 . 1 . . . . A 18 ILE CA . 30728 1 181 . 1 . 1 18 18 ILE CB C 13 38.905 0.000 . 1 . . . . A 18 ILE CB . 30728 1 182 . 1 . 1 18 18 ILE CG1 C 13 27.275 0.005 . 1 . . . . A 18 ILE CG1 . 30728 1 183 . 1 . 1 18 18 ILE CG2 C 13 17.911 0.000 . 1 . . . . A 18 ILE CG2 . 30728 1 184 . 1 . 1 18 18 ILE CD1 C 13 12.878 0.000 . 1 . . . . A 18 ILE CD1 . 30728 1 185 . 1 . 1 19 19 CYS H H 1 7.625 0.004 . 1 . . . . A 19 CYS H . 30728 1 186 . 1 . 1 19 19 CYS HA H 1 4.958 0.002 . 1 . . . . A 19 CYS HA . 30728 1 187 . 1 . 1 19 19 CYS HB2 H 1 2.852 0.010 . 2 . . . . A 19 CYS HB2 . 30728 1 188 . 1 . 1 19 19 CYS HB3 H 1 3.187 0.007 . 2 . . . . A 19 CYS HB3 . 30728 1 189 . 1 . 1 19 19 CYS CA C 13 54.470 0.000 . 1 . . . . A 19 CYS CA . 30728 1 190 . 1 . 1 19 19 CYS CB C 13 43.088 0.007 . 1 . . . . A 19 CYS CB . 30728 1 191 . 1 . 1 20 20 HIS H H 1 8.376 0.004 . 1 . . . . A 20 HIS H . 30728 1 192 . 1 . 1 20 20 HIS HA H 1 5.109 0.011 . 1 . . . . A 20 HIS HA . 30728 1 193 . 1 . 1 20 20 HIS HB2 H 1 3.257 0.007 . 2 . . . . A 20 HIS HB2 . 30728 1 194 . 1 . 1 20 20 HIS HB3 H 1 3.512 0.007 . 2 . . . . A 20 HIS HB3 . 30728 1 195 . 1 . 1 20 20 HIS HD2 H 1 7.321 0.003 . 1 . . . . A 20 HIS HD2 . 30728 1 196 . 1 . 1 20 20 HIS HE1 H 1 8.548 0.006 . 1 . . . . A 20 HIS HE1 . 30728 1 197 . 1 . 1 20 20 HIS CA C 13 52.521 0.000 . 1 . . . . A 20 HIS CA . 30728 1 198 . 1 . 1 20 20 HIS CB C 13 31.065 0.008 . 1 . . . . A 20 HIS CB . 30728 1 199 . 1 . 1 20 20 HIS CD2 C 13 122.118 0.000 . 1 . . . . A 20 HIS CD2 . 30728 1 200 . 1 . 1 20 20 HIS CE1 C 13 137.233 0.000 . 1 . . . . A 20 HIS CE1 . 30728 1 201 . 1 . 1 20 20 HIS N N 15 116.332 0.000 . 1 . . . . A 20 HIS N . 30728 1 202 . 1 . 1 21 21 CYS H H 1 9.283 0.005 . 1 . . . . A 21 CYS H . 30728 1 203 . 1 . 1 21 21 CYS HA H 1 4.753 0.011 . 1 . . . . A 21 CYS HA . 30728 1 204 . 1 . 1 21 21 CYS HB2 H 1 2.804 0.005 . 2 . . . . A 21 CYS HB2 . 30728 1 205 . 1 . 1 21 21 CYS HB3 H 1 3.318 0.006 . 2 . . . . A 21 CYS HB3 . 30728 1 206 . 1 . 1 21 21 CYS CA C 13 53.839 0.000 . 1 . . . . A 21 CYS CA . 30728 1 207 . 1 . 1 21 21 CYS CB C 13 39.867 0.000 . 1 . . . . A 21 CYS CB . 30728 1 208 . 1 . 1 21 21 CYS N N 15 119.727 0.000 . 1 . . . . A 21 CYS N . 30728 1 209 . 1 . 1 22 22 CYS H H 1 9.256 0.006 . 1 . . . . A 22 CYS H . 30728 1 210 . 1 . 1 22 22 CYS HA H 1 4.750 0.010 . 1 . . . . A 22 CYS HA . 30728 1 211 . 1 . 1 22 22 CYS HB2 H 1 3.169 0.014 . 2 . . . . A 22 CYS HB2 . 30728 1 212 . 1 . 1 22 22 CYS HB3 H 1 3.625 0.004 . 2 . . . . A 22 CYS HB3 . 30728 1 213 . 1 . 1 22 22 CYS CA C 13 54.841 0.000 . 1 . . . . A 22 CYS CA . 30728 1 214 . 1 . 1 22 22 CYS CB C 13 44.202 0.003 . 1 . . . . A 22 CYS CB . 30728 1 215 . 1 . 1 22 22 CYS N N 15 123.463 0.000 . 1 . . . . A 22 CYS N . 30728 1 216 . 1 . 1 23 23 NH2 N N 15 108.036 0.000 . 1 . . . . A 23 NH2 N . 30728 1 217 . 1 . 1 23 23 NH2 HN1 H 1 7.246 0.002 . 1 . . . . A 23 NH2 HN1 . 30728 1 218 . 1 . 1 23 23 NH2 HN2 H 1 7.701 0.001 . 1 . . . . A 23 NH2 HN2 . 30728 1 stop_ save_