data_31151 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31151 _Entry.Title ; NMR solution structure of cell-permeant miniature protein ZF5.3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-11 _Entry.Accession_date 2024-03-11 _Entry.Last_release_date 2024-04-09 _Entry.Original_release_date 2024-04-09 _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 J. Giudice J. A. . . 31151 2 M. Kelly M. . . . 31151 3 A. Schepartz A. . . . 31151 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 31151 cell-permeant . 31151 'endosomal escape' . 31151 mini-protein . 31151 'zinc finger' . 31151 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31151 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 93 31151 '15N chemical shifts' 32 31151 '1H chemical shifts' 198 31151 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 . . 2024-04-23 . original BMRB . 31151 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9AZI 'BMRB Entry Tracking System' 31151 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31151 _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 ; Structural and mechanistic basis for efficient endosomal escape by designed mini-proteins ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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 J. Giudice J. A. . . 31151 1 2 D. Brauer D. . . . 31151 1 3 A. 'Vazquez Maldonado' A. . . . 31151 1 4 M. Zoltek M. . . . 31151 1 5 A. Schepartz A. . . . 31151 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31151 _Assembly.ID 1 _Assembly.Name 'Designed Zinc finger protein 5.3' _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 . . . . . . 31151 1 2 unit_2 2 $entity_ZN B A no . . . . . . 31151 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31151 _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 ; YSCNVCGKAFVLSRHLNRHL RVHRRAT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3203.776 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Zfp-100 common 31151 1 'Zinc finger protein 100 homolog' common 31151 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 . TYR . 31151 1 2 . SER . 31151 1 3 . CYS . 31151 1 4 . ASN . 31151 1 5 . VAL . 31151 1 6 . CYS . 31151 1 7 . GLY . 31151 1 8 . LYS . 31151 1 9 . ALA . 31151 1 10 . PHE . 31151 1 11 . VAL . 31151 1 12 . LEU . 31151 1 13 . SER . 31151 1 14 . ARG . 31151 1 15 . HIS . 31151 1 16 . LEU . 31151 1 17 . ASN . 31151 1 18 . ARG . 31151 1 19 . HIS . 31151 1 20 . LEU . 31151 1 21 . ARG . 31151 1 22 . VAL . 31151 1 23 . HIS . 31151 1 24 . ARG . 31151 1 25 . ARG . 31151 1 26 . ALA . 31151 1 27 . THR . 31151 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 . TYR 1 1 31151 1 . SER 2 2 31151 1 . CYS 3 3 31151 1 . ASN 4 4 31151 1 . VAL 5 5 31151 1 . CYS 6 6 31151 1 . GLY 7 7 31151 1 . LYS 8 8 31151 1 . ALA 9 9 31151 1 . PHE 10 10 31151 1 . VAL 11 11 31151 1 . LEU 12 12 31151 1 . SER 13 13 31151 1 . ARG 14 14 31151 1 . HIS 15 15 31151 1 . LEU 16 16 31151 1 . ASN 17 17 31151 1 . ARG 18 18 31151 1 . HIS 19 19 31151 1 . LEU 20 20 31151 1 . ARG 21 21 31151 1 . VAL 22 22 31151 1 . HIS 23 23 31151 1 . ARG 24 24 31151 1 . ARG 25 25 31151 1 . ALA 26 26 31151 1 . THR 27 27 31151 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 31151 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 31151 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 31151 2 ZN 'Three letter code' 31151 2 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 1 ZN $chem_comp_ZN 31151 2 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 31151 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'ZNF473, KIAA1141, ZFP100' . 31151 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 31151 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . . Gold . . . . . . . . 31151 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 31151 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _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=1S/Zn/q+2 InChI InChI 1.03 31151 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 31151 ZN [Zn++] SMILES CACTVS 3.341 31151 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 31151 ZN [Zn+2] SMILES ACDLabs 10.04 31151 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 31151 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31151 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 31151 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31151 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 31151 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31151 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '800 uM [U-13C; U-15N] ZF5.3, 20 mM TRIS, 100 mM sodium chloride, 2 mM TCEP, 1.6 mM ZnCl2, 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 ZF5.3 '[U-13C; U-15N]' . . 1 $entity_1 . . 800 . . uM . . . . 31151 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 31151 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 31151 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 31151 1 5 ZnCl2 'natural abundance' . . . . . . 1.6 . . mM . . . . 31151 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 31151 _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' 150 . mM 31151 1 pH 5.5 0.1 pH 31151 1 pressure 1 . atm 31151 1 temperature 298 . K 31151 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31151 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis Assign' _Software.Version 3.2.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laue E.D.' . . 31151 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31151 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31151 _Software.ID 2 _Software.Type . _Software.Name TopSpin _Software.Version 4.3.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31151 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 31151 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31151 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31151 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31151 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31151 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31151 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31151 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 31151 _Software.ID 5 _Software.Type . _Software.Name ARTINA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Klukowski, P., Riek, R. and Guntert, P.' . . 31151 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 31151 5 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 31151 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5mm TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 31151 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details '5mm TCI Cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 31151 _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 NEO' . 600 . . . 31151 1 2 NMR_spectrometer_2 Bruker 'AVANCE NEO' . 800 . . . 31151 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 31151 _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 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 7 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 1 8 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 31151 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 31151 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details '2 mM Sucrose Bruker Water-Suppression Sample' 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 0.251449530 . . . . . 31151 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 31151 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31151 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 31151 _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 '3D 1H-13C NOESY' . . . 31151 1 2 '2D 1H-13C HSQC' . . . 31151 1 3 '2D 1H-13C HSQC aromatic' . . . 31151 1 4 '2D 1H-15N HSQC' . . . 31151 1 5 '3D HCCH-TOCSY' . . . 31151 1 6 '3D 1H-15N NOESY' . . . 31151 1 7 '1D 1H' . . . 31151 1 8 '1D 1H' . . . 31151 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 TYR H H 1 7.111 0.020 . 1 . . . . A 1 TYR H1 . 31151 1 2 . 1 . 1 1 1 TYR HA H 1 4.260 0.020 . 1 . . . . A 1 TYR HA . 31151 1 3 . 1 . 1 1 1 TYR HB2 H 1 2.876 0.020 . 2 . . . . A 1 TYR HB2 . 31151 1 4 . 1 . 1 1 1 TYR HB3 H 1 3.349 0.020 . 2 . . . . A 1 TYR HB3 . 31151 1 5 . 1 . 1 1 1 TYR HD1 H 1 7.027 0.020 . 1 . . . . A 1 TYR HD1 . 31151 1 6 . 1 . 1 1 1 TYR HD2 H 1 7.109 0.020 . 1 . . . . A 1 TYR HD2 . 31151 1 7 . 1 . 1 1 1 TYR HE1 H 1 7.042 0.020 . 1 . . . . A 1 TYR HE1 . 31151 1 8 . 1 . 1 1 1 TYR HE2 H 1 7.220 0.020 . 1 . . . . A 1 TYR HE2 . 31151 1 9 . 1 . 1 1 1 TYR CA C 13 58.042 0.400 . 1 . . . . A 1 TYR CA . 31151 1 10 . 1 . 1 1 1 TYR CB C 13 39.680 0.400 . 1 . . . . A 1 TYR CB . 31151 1 11 . 1 . 1 1 1 TYR CD1 C 13 133.864 0.400 . 3 . . . . A 1 TYR CD1 . 31151 1 12 . 1 . 1 1 1 TYR CE1 C 13 119.364 0.400 . 3 . . . . A 1 TYR CE1 . 31151 1 13 . 1 . 1 1 1 TYR N N 15 122.708 0.400 . 1 . . . . A 1 TYR N . 31151 1 14 . 1 . 1 2 2 SER H H 1 9.294 0.020 . 1 . . . . A 2 SER H . 31151 1 15 . 1 . 1 2 2 SER HA H 1 5.465 0.020 . 1 . . . . A 2 SER HA . 31151 1 16 . 1 . 1 2 2 SER HB2 H 1 3.647 0.020 . 2 . . . . A 2 SER HB2 . 31151 1 17 . 1 . 1 2 2 SER HB3 H 1 3.701 0.020 . 2 . . . . A 2 SER HB3 . 31151 1 18 . 1 . 1 2 2 SER CA C 13 57.411 0.400 . 1 . . . . A 2 SER CA . 31151 1 19 . 1 . 1 2 2 SER CB C 13 65.334 0.400 . 1 . . . . A 2 SER CB . 31151 1 20 . 1 . 1 2 2 SER N N 15 118.853 0.400 . 1 . . . . A 2 SER N . 31151 1 21 . 1 . 1 3 3 CYS H H 1 9.195 0.020 . 1 . . . . A 3 CYS H . 31151 1 22 . 1 . 1 3 3 CYS HA H 1 4.534 0.020 . 1 . . . . A 3 CYS HA . 31151 1 23 . 1 . 1 3 3 CYS HB2 H 1 2.921 0.020 . 2 . . . . A 3 CYS HB2 . 31151 1 24 . 1 . 1 3 3 CYS HB3 H 1 3.389 0.020 . 2 . . . . A 3 CYS HB3 . 31151 1 25 . 1 . 1 3 3 CYS CA C 13 59.751 0.400 . 1 . . . . A 3 CYS CA . 31151 1 26 . 1 . 1 3 3 CYS CB C 13 29.915 0.400 . 1 . . . . A 3 CYS CB . 31151 1 27 . 1 . 1 3 3 CYS N N 15 125.650 0.400 . 1 . . . . A 3 CYS N . 31151 1 28 . 1 . 1 4 4 ASN H H 1 9.315 0.020 . 1 . . . . A 4 ASN H . 31151 1 29 . 1 . 1 4 4 ASN HA H 1 4.547 0.020 . 1 . . . . A 4 ASN HA . 31151 1 30 . 1 . 1 4 4 ASN HB2 H 1 2.927 0.020 . 2 . . . . A 4 ASN HB2 . 31151 1 31 . 1 . 1 4 4 ASN HB3 H 1 2.995 0.020 . 2 . . . . A 4 ASN HB3 . 31151 1 32 . 1 . 1 4 4 ASN HD21 H 1 6.860 0.020 . 2 . . . . A 4 ASN HD21 . 31151 1 33 . 1 . 1 4 4 ASN HD22 H 1 7.640 0.020 . 2 . . . . A 4 ASN HD22 . 31151 1 34 . 1 . 1 4 4 ASN CA C 13 55.262 0.400 . 1 . . . . A 4 ASN CA . 31151 1 35 . 1 . 1 4 4 ASN CB C 13 37.854 0.400 . 1 . . . . A 4 ASN CB . 31151 1 36 . 1 . 1 4 4 ASN N N 15 130.201 0.400 . 1 . . . . A 4 ASN N . 31151 1 37 . 1 . 1 4 4 ASN ND2 N 15 112.419 0.400 . 1 . . . . A 4 ASN ND2 . 31151 1 38 . 1 . 1 5 5 VAL H H 1 9.098 0.020 . 1 . . . . A 5 VAL H . 31151 1 39 . 1 . 1 5 5 VAL HA H 1 3.832 0.020 . 1 . . . . A 5 VAL HA . 31151 1 40 . 1 . 1 5 5 VAL HB H 1 1.182 0.020 . 1 . . . . A 5 VAL HB . 31151 1 41 . 1 . 1 5 5 VAL HG11 H 1 0.330 0.020 . 2 . . . . A 5 VAL HG11 . 31151 1 42 . 1 . 1 5 5 VAL HG12 H 1 0.330 0.020 . 2 . . . . A 5 VAL HG12 . 31151 1 43 . 1 . 1 5 5 VAL HG13 H 1 0.330 0.020 . 2 . . . . A 5 VAL HG13 . 31151 1 44 . 1 . 1 5 5 VAL HG21 H 1 0.775 0.020 . 2 . . . . A 5 VAL HG21 . 31151 1 45 . 1 . 1 5 5 VAL HG22 H 1 0.775 0.020 . 2 . . . . A 5 VAL HG22 . 31151 1 46 . 1 . 1 5 5 VAL HG23 H 1 0.775 0.020 . 2 . . . . A 5 VAL HG23 . 31151 1 47 . 1 . 1 5 5 VAL CA C 13 65.108 0.400 . 1 . . . . A 5 VAL CA . 31151 1 48 . 1 . 1 5 5 VAL CB C 13 32.781 0.400 . 1 . . . . A 5 VAL CB . 31151 1 49 . 1 . 1 5 5 VAL CG1 C 13 20.257 0.400 . 2 . . . . A 5 VAL CG1 . 31151 1 50 . 1 . 1 5 5 VAL CG2 C 13 20.907 0.400 . 2 . . . . A 5 VAL CG2 . 31151 1 51 . 1 . 1 5 5 VAL N N 15 122.995 0.400 . 1 . . . . A 5 VAL N . 31151 1 52 . 1 . 1 6 6 CYS H H 1 8.460 0.020 . 1 . . . . A 6 CYS H . 31151 1 53 . 1 . 1 6 6 CYS HA H 1 5.168 0.020 . 1 . . . . A 6 CYS HA . 31151 1 54 . 1 . 1 6 6 CYS HB2 H 1 2.820 0.020 . 2 . . . . A 6 CYS HB2 . 31151 1 55 . 1 . 1 6 6 CYS HB3 H 1 2.821 0.020 . 2 . . . . A 6 CYS HB3 . 31151 1 56 . 1 . 1 6 6 CYS CA C 13 58.301 0.400 . 1 . . . . A 6 CYS CA . 31151 1 57 . 1 . 1 6 6 CYS CB C 13 32.716 0.400 . 1 . . . . A 6 CYS CB . 31151 1 58 . 1 . 1 6 6 CYS N N 15 116.907 0.400 . 1 . . . . A 6 CYS N . 31151 1 59 . 1 . 1 7 7 GLY H H 1 8.032 0.020 . 1 . . . . A 7 GLY H . 31151 1 60 . 1 . 1 7 7 GLY HA2 H 1 3.913 0.020 . 2 . . . . A 7 GLY HA2 . 31151 1 61 . 1 . 1 7 7 GLY HA3 H 1 4.271 0.020 . 2 . . . . A 7 GLY HA3 . 31151 1 62 . 1 . 1 7 7 GLY CA C 13 46.195 0.400 . 1 . . . . A 7 GLY CA . 31151 1 63 . 1 . 1 7 7 GLY N N 15 113.396 0.400 . 1 . . . . A 7 GLY N . 31151 1 64 . 1 . 1 8 8 LYS H H 1 7.974 0.020 . 1 . . . . A 8 LYS H . 31151 1 65 . 1 . 1 8 8 LYS HA H 1 3.931 0.020 . 1 . . . . A 8 LYS HA . 31151 1 66 . 1 . 1 8 8 LYS HB2 H 1 1.219 0.020 . 2 . . . . A 8 LYS HB2 . 31151 1 67 . 1 . 1 8 8 LYS HB3 H 1 1.557 0.020 . 2 . . . . A 8 LYS HB3 . 31151 1 68 . 1 . 1 8 8 LYS HG2 H 1 0.971 0.020 . 2 . . . . A 8 LYS HG2 . 31151 1 69 . 1 . 1 8 8 LYS HG3 H 1 1.364 0.020 . 2 . . . . A 8 LYS HG3 . 31151 1 70 . 1 . 1 8 8 LYS HD2 H 1 1.368 0.020 . 2 . . . . A 8 LYS HD2 . 31151 1 71 . 1 . 1 8 8 LYS HD3 H 1 1.510 0.020 . 2 . . . . A 8 LYS HD3 . 31151 1 72 . 1 . 1 8 8 LYS HE2 H 1 2.863 0.020 . 2 . . . . A 8 LYS HE2 . 31151 1 73 . 1 . 1 8 8 LYS HE3 H 1 2.975 0.020 . 2 . . . . A 8 LYS HE3 . 31151 1 74 . 1 . 1 8 8 LYS CA C 13 58.558 0.400 . 1 . . . . A 8 LYS CA . 31151 1 75 . 1 . 1 8 8 LYS CB C 13 33.792 0.400 . 1 . . . . A 8 LYS CB . 31151 1 76 . 1 . 1 8 8 LYS CG C 13 25.915 0.400 . 1 . . . . A 8 LYS CG . 31151 1 77 . 1 . 1 8 8 LYS CD C 13 29.298 0.400 . 1 . . . . A 8 LYS CD . 31151 1 78 . 1 . 1 8 8 LYS CE C 13 42.105 0.400 . 1 . . . . A 8 LYS CE . 31151 1 79 . 1 . 1 8 8 LYS N N 15 123.712 0.400 . 1 . . . . A 8 LYS N . 31151 1 80 . 1 . 1 9 9 ALA H H 1 7.967 0.020 . 1 . . . . A 9 ALA H . 31151 1 81 . 1 . 1 9 9 ALA HA H 1 4.977 0.020 . 1 . . . . A 9 ALA HA . 31151 1 82 . 1 . 1 9 9 ALA HB1 H 1 1.260 0.020 . 1 . . . . A 9 ALA HB1 . 31151 1 83 . 1 . 1 9 9 ALA HB2 H 1 1.260 0.020 . 1 . . . . A 9 ALA HB2 . 31151 1 84 . 1 . 1 9 9 ALA HB3 H 1 1.260 0.020 . 1 . . . . A 9 ALA HB3 . 31151 1 85 . 1 . 1 9 9 ALA CA C 13 51.009 0.400 . 1 . . . . A 9 ALA CA . 31151 1 86 . 1 . 1 9 9 ALA CB C 13 21.137 0.400 . 1 . . . . A 9 ALA CB . 31151 1 87 . 1 . 1 9 9 ALA N N 15 125.357 0.400 . 1 . . . . A 9 ALA N . 31151 1 88 . 1 . 1 10 10 PHE H H 1 8.613 0.020 . 1 . . . . A 10 PHE H . 31151 1 89 . 1 . 1 10 10 PHE HA H 1 4.759 0.020 . 1 . . . . A 10 PHE HA . 31151 1 90 . 1 . 1 10 10 PHE HB2 H 1 2.484 0.020 . 2 . . . . A 10 PHE HB2 . 31151 1 91 . 1 . 1 10 10 PHE HB3 H 1 3.397 0.020 . 2 . . . . A 10 PHE HB3 . 31151 1 92 . 1 . 1 10 10 PHE HD1 H 1 6.848 0.020 . 1 . . . . A 10 PHE HD1 . 31151 1 93 . 1 . 1 10 10 PHE HD2 H 1 7.216 0.020 . 1 . . . . A 10 PHE HD2 . 31151 1 94 . 1 . 1 10 10 PHE HE1 H 1 6.854 0.020 . 1 . . . . A 10 PHE HE1 . 31151 1 95 . 1 . 1 10 10 PHE HE2 H 1 6.869 0.020 . 1 . . . . A 10 PHE HE2 . 31151 1 96 . 1 . 1 10 10 PHE HZ H 1 6.850 0.020 . 1 . . . . A 10 PHE HZ . 31151 1 97 . 1 . 1 10 10 PHE CA C 13 57.285 0.400 . 1 . . . . A 10 PHE CA . 31151 1 98 . 1 . 1 10 10 PHE CB C 13 44.022 0.400 . 1 . . . . A 10 PHE CB . 31151 1 99 . 1 . 1 10 10 PHE CD1 C 13 132.282 0.400 . 3 . . . . A 10 PHE CD1 . 31151 1 100 . 1 . 1 10 10 PHE CE1 C 13 130.999 0.400 . 3 . . . . A 10 PHE CE1 . 31151 1 101 . 1 . 1 10 10 PHE CZ C 13 129.793 0.400 . 1 . . . . A 10 PHE CZ . 31151 1 102 . 1 . 1 10 10 PHE N N 15 116.516 0.400 . 1 . . . . A 10 PHE N . 31151 1 103 . 1 . 1 11 11 VAL H H 1 9.002 0.020 . 1 . . . . A 11 VAL H . 31151 1 104 . 1 . 1 11 11 VAL HA H 1 4.119 0.020 . 1 . . . . A 11 VAL HA . 31151 1 105 . 1 . 1 11 11 VAL HB H 1 2.235 0.020 . 1 . . . . A 11 VAL HB . 31151 1 106 . 1 . 1 11 11 VAL HG11 H 1 1.104 0.020 . 2 . . . . A 11 VAL HG11 . 31151 1 107 . 1 . 1 11 11 VAL HG12 H 1 1.104 0.020 . 2 . . . . A 11 VAL HG12 . 31151 1 108 . 1 . 1 11 11 VAL HG13 H 1 1.104 0.020 . 2 . . . . A 11 VAL HG13 . 31151 1 109 . 1 . 1 11 11 VAL HG21 H 1 1.082 0.020 . 2 . . . . A 11 VAL HG21 . 31151 1 110 . 1 . 1 11 11 VAL HG22 H 1 1.082 0.020 . 2 . . . . A 11 VAL HG22 . 31151 1 111 . 1 . 1 11 11 VAL HG23 H 1 1.082 0.020 . 2 . . . . A 11 VAL HG23 . 31151 1 112 . 1 . 1 11 11 VAL CA C 13 64.782 0.400 . 1 . . . . A 11 VAL CA . 31151 1 113 . 1 . 1 11 11 VAL CB C 13 32.612 0.400 . 1 . . . . A 11 VAL CB . 31151 1 114 . 1 . 1 11 11 VAL CG1 C 13 21.842 0.400 . 2 . . . . A 11 VAL CG1 . 31151 1 115 . 1 . 1 11 11 VAL CG2 C 13 21.386 0.400 . 2 . . . . A 11 VAL CG2 . 31151 1 116 . 1 . 1 11 11 VAL N N 15 123.458 0.400 . 1 . . . . A 11 VAL N . 31151 1 117 . 1 . 1 12 12 LEU H H 1 8.005 0.020 . 1 . . . . A 12 LEU H . 31151 1 118 . 1 . 1 12 12 LEU HA H 1 4.947 0.020 . 1 . . . . A 12 LEU HA . 31151 1 119 . 1 . 1 12 12 LEU HB2 H 1 1.336 0.020 . 2 . . . . A 12 LEU HB2 . 31151 1 120 . 1 . 1 12 12 LEU HB3 H 1 1.424 0.020 . 2 . . . . A 12 LEU HB3 . 31151 1 121 . 1 . 1 12 12 LEU HD11 H 1 0.953 0.020 . 2 . . . . A 12 LEU HD11 . 31151 1 122 . 1 . 1 12 12 LEU HD12 H 1 0.953 0.020 . 2 . . . . A 12 LEU HD12 . 31151 1 123 . 1 . 1 12 12 LEU HD13 H 1 0.953 0.020 . 2 . . . . A 12 LEU HD13 . 31151 1 124 . 1 . 1 12 12 LEU HD21 H 1 0.740 0.020 . 2 . . . . A 12 LEU HD21 . 31151 1 125 . 1 . 1 12 12 LEU HD22 H 1 0.740 0.020 . 2 . . . . A 12 LEU HD22 . 31151 1 126 . 1 . 1 12 12 LEU HD23 H 1 0.740 0.020 . 2 . . . . A 12 LEU HD23 . 31151 1 127 . 1 . 1 12 12 LEU CA C 13 53.075 0.400 . 1 . . . . A 12 LEU CA . 31151 1 128 . 1 . 1 12 12 LEU CB C 13 43.395 0.400 . 1 . . . . A 12 LEU CB . 31151 1 129 . 1 . 1 12 12 LEU CG C 13 26.720 0.400 . 1 . . . . A 12 LEU CG . 31151 1 130 . 1 . 1 12 12 LEU CD1 C 13 22.975 0.400 . 2 . . . . A 12 LEU CD1 . 31151 1 131 . 1 . 1 12 12 LEU CD2 C 13 25.091 0.400 . 2 . . . . A 12 LEU CD2 . 31151 1 132 . 1 . 1 12 12 LEU N N 15 117.992 0.400 . 1 . . . . A 12 LEU N . 31151 1 133 . 1 . 1 13 13 SER H H 1 8.936 0.020 . 1 . . . . A 13 SER H . 31151 1 134 . 1 . 1 13 13 SER HA H 1 4.773 0.020 . 1 . . . . A 13 SER HA . 31151 1 135 . 1 . 1 13 13 SER HB2 H 1 3.453 0.020 . 2 . . . . A 13 SER HB2 . 31151 1 136 . 1 . 1 13 13 SER HB3 H 1 4.138 0.020 . 2 . . . . A 13 SER HB3 . 31151 1 137 . 1 . 1 13 13 SER CA C 13 58.925 0.400 . 1 . . . . A 13 SER CA . 31151 1 138 . 1 . 1 13 13 SER CB C 13 63.986 0.400 . 1 . . . . A 13 SER CB . 31151 1 139 . 1 . 1 13 13 SER N N 15 122.272 0.400 . 1 . . . . A 13 SER N . 31151 1 140 . 1 . 1 14 14 ARG H H 1 8.570 0.020 . 1 . . . . A 14 ARG H . 31151 1 141 . 1 . 1 14 14 ARG HA H 1 4.142 0.020 . 1 . . . . A 14 ARG HA . 31151 1 142 . 1 . 1 14 14 ARG HB2 H 1 1.660 0.020 . 2 . . . . A 14 ARG HB2 . 31151 1 143 . 1 . 1 14 14 ARG HB3 H 1 1.882 0.020 . 2 . . . . A 14 ARG HB3 . 31151 1 144 . 1 . 1 14 14 ARG HG2 H 1 1.465 0.020 . 2 . . . . A 14 ARG HG2 . 31151 1 145 . 1 . 1 14 14 ARG HG3 H 1 1.471 0.020 . 2 . . . . A 14 ARG HG3 . 31151 1 146 . 1 . 1 14 14 ARG HD2 H 1 3.180 0.020 . 2 . . . . A 14 ARG HD2 . 31151 1 147 . 1 . 1 14 14 ARG HD3 H 1 3.181 0.020 . 2 . . . . A 14 ARG HD3 . 31151 1 148 . 1 . 1 14 14 ARG HE H 1 7.111 0.020 . 1 . . . . A 14 ARG HE . 31151 1 149 . 1 . 1 14 14 ARG CA C 13 58.877 0.400 . 1 . . . . A 14 ARG CA . 31151 1 150 . 1 . 1 14 14 ARG CB C 13 29.466 0.400 . 1 . . . . A 14 ARG CB . 31151 1 151 . 1 . 1 14 14 ARG CG C 13 26.977 0.400 . 1 . . . . A 14 ARG CG . 31151 1 152 . 1 . 1 14 14 ARG CD C 13 43.435 0.400 . 1 . . . . A 14 ARG CD . 31151 1 153 . 1 . 1 14 14 ARG N N 15 119.165 0.400 . 1 . . . . A 14 ARG N . 31151 1 154 . 1 . 1 15 15 HIS H H 1 6.834 0.020 . 1 . . . . A 15 HIS H . 31151 1 155 . 1 . 1 15 15 HIS HA H 1 4.524 0.020 . 1 . . . . A 15 HIS HA . 31151 1 156 . 1 . 1 15 15 HIS HB2 H 1 3.292 0.020 . 2 . . . . A 15 HIS HB2 . 31151 1 157 . 1 . 1 15 15 HIS HB3 H 1 3.516 0.020 . 2 . . . . A 15 HIS HB3 . 31151 1 158 . 1 . 1 15 15 HIS HD1 H 1 8.000 0.020 . 1 . . . . A 15 HIS HD1 . 31151 1 159 . 1 . 1 15 15 HIS HD2 H 1 7.641 0.020 . 1 . . . . A 15 HIS HD2 . 31151 1 160 . 1 . 1 15 15 HIS HE1 H 1 6.845 0.020 . 1 . . . . A 15 HIS HE1 . 31151 1 161 . 1 . 1 15 15 HIS CA C 13 56.957 0.400 . 1 . . . . A 15 HIS CA . 31151 1 162 . 1 . 1 15 15 HIS CB C 13 31.015 0.400 . 1 . . . . A 15 HIS CB . 31151 1 163 . 1 . 1 15 15 HIS CD2 C 13 123.414 0.400 . 1 . . . . A 15 HIS CD2 . 31151 1 164 . 1 . 1 15 15 HIS CE1 C 13 136.766 0.400 . 1 . . . . A 15 HIS CE1 . 31151 1 165 . 1 . 1 15 15 HIS N N 15 117.908 0.400 . 1 . . . . A 15 HIS N . 31151 1 166 . 1 . 1 15 15 HIS ND1 N 15 117.978 0.400 . 1 . . . . A 15 HIS ND1 . 31151 1 167 . 1 . 1 16 16 LEU H H 1 7.111 0.020 . 1 . . . . A 16 LEU H . 31151 1 168 . 1 . 1 16 16 LEU HA H 1 3.084 0.020 . 1 . . . . A 16 LEU HA . 31151 1 169 . 1 . 1 16 16 LEU HB2 H 1 1.102 0.020 . 2 . . . . A 16 LEU HB2 . 31151 1 170 . 1 . 1 16 16 LEU HB3 H 1 1.902 0.020 . 2 . . . . A 16 LEU HB3 . 31151 1 171 . 1 . 1 16 16 LEU HD11 H 1 0.987 0.020 . 2 . . . . A 16 LEU HD11 . 31151 1 172 . 1 . 1 16 16 LEU HD12 H 1 0.987 0.020 . 2 . . . . A 16 LEU HD12 . 31151 1 173 . 1 . 1 16 16 LEU HD13 H 1 0.987 0.020 . 2 . . . . A 16 LEU HD13 . 31151 1 174 . 1 . 1 16 16 LEU HD21 H 1 0.969 0.020 . 2 . . . . A 16 LEU HD21 . 31151 1 175 . 1 . 1 16 16 LEU HD22 H 1 0.969 0.020 . 2 . . . . A 16 LEU HD22 . 31151 1 176 . 1 . 1 16 16 LEU HD23 H 1 0.969 0.020 . 2 . . . . A 16 LEU HD23 . 31151 1 177 . 1 . 1 16 16 LEU CA C 13 57.776 0.400 . 1 . . . . A 16 LEU CA . 31151 1 178 . 1 . 1 16 16 LEU CB C 13 40.103 0.400 . 1 . . . . A 16 LEU CB . 31151 1 179 . 1 . 1 16 16 LEU CG C 13 27.364 0.400 . 1 . . . . A 16 LEU CG . 31151 1 180 . 1 . 1 16 16 LEU CD1 C 13 22.693 0.400 . 2 . . . . A 16 LEU CD1 . 31151 1 181 . 1 . 1 16 16 LEU CD2 C 13 26.423 0.400 . 2 . . . . A 16 LEU CD2 . 31151 1 182 . 1 . 1 16 16 LEU N N 15 122.766 0.400 . 1 . . . . A 16 LEU N . 31151 1 183 . 1 . 1 17 17 ASN H H 1 8.243 0.020 . 1 . . . . A 17 ASN H . 31151 1 184 . 1 . 1 17 17 ASN HA H 1 4.300 0.020 . 1 . . . . A 17 ASN HA . 31151 1 185 . 1 . 1 17 17 ASN HB2 H 1 2.734 0.020 . 2 . . . . A 17 ASN HB2 . 31151 1 186 . 1 . 1 17 17 ASN HB3 H 1 2.738 0.020 . 2 . . . . A 17 ASN HB3 . 31151 1 187 . 1 . 1 17 17 ASN HD21 H 1 6.826 0.020 . 2 . . . . A 17 ASN HD21 . 31151 1 188 . 1 . 1 17 17 ASN HD22 H 1 7.449 0.020 . 2 . . . . A 17 ASN HD22 . 31151 1 189 . 1 . 1 17 17 ASN CA C 13 56.571 0.400 . 1 . . . . A 17 ASN CA . 31151 1 190 . 1 . 1 17 17 ASN CB C 13 37.832 0.400 . 1 . . . . A 17 ASN CB . 31151 1 191 . 1 . 1 17 17 ASN N N 15 116.603 0.400 . 1 . . . . A 17 ASN N . 31151 1 192 . 1 . 1 17 17 ASN ND2 N 15 111.984 0.400 . 1 . . . . A 17 ASN ND2 . 31151 1 193 . 1 . 1 18 18 ARG H H 1 7.427 0.020 . 1 . . . . A 18 ARG H . 31151 1 194 . 1 . 1 18 18 ARG HA H 1 4.056 0.020 . 1 . . . . A 18 ARG HA . 31151 1 195 . 1 . 1 18 18 ARG HB2 H 1 1.918 0.020 . 2 . . . . A 18 ARG HB2 . 31151 1 196 . 1 . 1 18 18 ARG HB3 H 1 1.927 0.020 . 2 . . . . A 18 ARG HB3 . 31151 1 197 . 1 . 1 18 18 ARG HG2 H 1 1.692 0.020 . 2 . . . . A 18 ARG HG2 . 31151 1 198 . 1 . 1 18 18 ARG HG3 H 1 1.795 0.020 . 2 . . . . A 18 ARG HG3 . 31151 1 199 . 1 . 1 18 18 ARG HD2 H 1 3.239 0.020 . 2 . . . . A 18 ARG HD2 . 31151 1 200 . 1 . 1 18 18 ARG HD3 H 1 3.240 0.020 . 2 . . . . A 18 ARG HD3 . 31151 1 201 . 1 . 1 18 18 ARG HE H 1 7.430 0.020 . 1 . . . . A 18 ARG HE . 31151 1 202 . 1 . 1 18 18 ARG CA C 13 58.906 0.400 . 1 . . . . A 18 ARG CA . 31151 1 203 . 1 . 1 18 18 ARG CB C 13 30.177 0.400 . 1 . . . . A 18 ARG CB . 31151 1 204 . 1 . 1 18 18 ARG CG C 13 27.192 0.400 . 1 . . . . A 18 ARG CG . 31151 1 205 . 1 . 1 18 18 ARG CD C 13 43.493 0.400 . 1 . . . . A 18 ARG CD . 31151 1 206 . 1 . 1 18 18 ARG N N 15 118.460 0.400 . 1 . . . . A 18 ARG N . 31151 1 207 . 1 . 1 19 19 HIS H H 1 7.632 0.020 . 1 . . . . A 19 HIS H . 31151 1 208 . 1 . 1 19 19 HIS HA H 1 4.267 0.020 . 1 . . . . A 19 HIS HA . 31151 1 209 . 1 . 1 19 19 HIS HB2 H 1 2.959 0.020 . 2 . . . . A 19 HIS HB2 . 31151 1 210 . 1 . 1 19 19 HIS HB3 H 1 3.229 0.020 . 2 . . . . A 19 HIS HB3 . 31151 1 211 . 1 . 1 19 19 HIS HD1 H 1 6.840 0.020 . 1 . . . . A 19 HIS HD1 . 31151 1 212 . 1 . 1 19 19 HIS HD2 H 1 7.005 0.020 . 1 . . . . A 19 HIS HD2 . 31151 1 213 . 1 . 1 19 19 HIS HE1 H 1 7.982 0.020 . 1 . . . . A 19 HIS HE1 . 31151 1 214 . 1 . 1 19 19 HIS CA C 13 59.083 0.400 . 1 . . . . A 19 HIS CA . 31151 1 215 . 1 . 1 19 19 HIS CB C 13 28.558 0.400 . 1 . . . . A 19 HIS CB . 31151 1 216 . 1 . 1 19 19 HIS CD2 C 13 127.234 0.400 . 1 . . . . A 19 HIS CD2 . 31151 1 217 . 1 . 1 19 19 HIS CE1 C 13 140.198 0.400 . 1 . . . . A 19 HIS CE1 . 31151 1 218 . 1 . 1 19 19 HIS N N 15 120.142 0.400 . 1 . . . . A 19 HIS N . 31151 1 219 . 1 . 1 19 19 HIS ND1 N 15 117.936 0.400 . 1 . . . . A 19 HIS ND1 . 31151 1 220 . 1 . 1 20 20 LEU H H 1 8.200 0.020 . 1 . . . . A 20 LEU H . 31151 1 221 . 1 . 1 20 20 LEU HA H 1 3.818 0.020 . 1 . . . . A 20 LEU HA . 31151 1 222 . 1 . 1 20 20 LEU HB2 H 1 1.550 0.020 . 2 . . . . A 20 LEU HB2 . 31151 1 223 . 1 . 1 20 20 LEU HB3 H 1 1.915 0.020 . 2 . . . . A 20 LEU HB3 . 31151 1 224 . 1 . 1 20 20 LEU HG H 1 2.066 0.020 . 1 . . . . A 20 LEU HG . 31151 1 225 . 1 . 1 20 20 LEU HD11 H 1 1.034 0.020 . 2 . . . . A 20 LEU HD11 . 31151 1 226 . 1 . 1 20 20 LEU HD12 H 1 1.034 0.020 . 2 . . . . A 20 LEU HD12 . 31151 1 227 . 1 . 1 20 20 LEU HD13 H 1 1.034 0.020 . 2 . . . . A 20 LEU HD13 . 31151 1 228 . 1 . 1 20 20 LEU HD21 H 1 1.292 0.020 . 2 . . . . A 20 LEU HD21 . 31151 1 229 . 1 . 1 20 20 LEU HD22 H 1 1.292 0.020 . 2 . . . . A 20 LEU HD22 . 31151 1 230 . 1 . 1 20 20 LEU HD23 H 1 1.292 0.020 . 2 . . . . A 20 LEU HD23 . 31151 1 231 . 1 . 1 20 20 LEU CA C 13 58.163 0.400 . 1 . . . . A 20 LEU CA . 31151 1 232 . 1 . 1 20 20 LEU CB C 13 42.049 0.400 . 1 . . . . A 20 LEU CB . 31151 1 233 . 1 . 1 20 20 LEU CG C 13 27.039 0.400 . 1 . . . . A 20 LEU CG . 31151 1 234 . 1 . 1 20 20 LEU CD1 C 13 25.530 0.400 . 2 . . . . A 20 LEU CD1 . 31151 1 235 . 1 . 1 20 20 LEU CD2 C 13 24.655 0.400 . 2 . . . . A 20 LEU CD2 . 31151 1 236 . 1 . 1 20 20 LEU N N 15 116.808 0.400 . 1 . . . . A 20 LEU N . 31151 1 237 . 1 . 1 21 21 ARG H H 1 7.106 0.020 . 1 . . . . A 21 ARG H . 31151 1 238 . 1 . 1 21 21 ARG HA H 1 3.994 0.020 . 1 . . . . A 21 ARG HA . 31151 1 239 . 1 . 1 21 21 ARG HB2 H 1 1.878 0.020 . 2 . . . . A 21 ARG HB2 . 31151 1 240 . 1 . 1 21 21 ARG HB3 H 1 1.916 0.020 . 2 . . . . A 21 ARG HB3 . 31151 1 241 . 1 . 1 21 21 ARG HG2 H 1 1.797 0.020 . 2 . . . . A 21 ARG HG2 . 31151 1 242 . 1 . 1 21 21 ARG HG3 H 1 2.070 0.020 . 2 . . . . A 21 ARG HG3 . 31151 1 243 . 1 . 1 21 21 ARG HD2 H 1 3.240 0.020 . 2 . . . . A 21 ARG HD2 . 31151 1 244 . 1 . 1 21 21 ARG HD3 H 1 3.238 0.020 . 2 . . . . A 21 ARG HD3 . 31151 1 245 . 1 . 1 21 21 ARG HE H 1 7.111 0.020 . 1 . . . . A 21 ARG HE . 31151 1 246 . 1 . 1 21 21 ARG CA C 13 58.694 0.400 . 1 . . . . A 21 ARG CA . 31151 1 247 . 1 . 1 21 21 ARG CB C 13 30.047 0.400 . 1 . . . . A 21 ARG CB . 31151 1 248 . 1 . 1 21 21 ARG CG C 13 27.241 0.400 . 1 . . . . A 21 ARG CG . 31151 1 249 . 1 . 1 21 21 ARG CD C 13 43.509 0.400 . 1 . . . . A 21 ARG CD . 31151 1 250 . 1 . 1 21 21 ARG N N 15 116.353 0.400 . 1 . . . . A 21 ARG N . 31151 1 251 . 1 . 1 22 22 VAL H H 1 7.982 0.020 . 1 . . . . A 22 VAL H . 31151 1 252 . 1 . 1 22 22 VAL HA H 1 3.923 0.020 . 1 . . . . A 22 VAL HA . 31151 1 253 . 1 . 1 22 22 VAL HB H 1 1.980 0.020 . 1 . . . . A 22 VAL HB . 31151 1 254 . 1 . 1 22 22 VAL HG11 H 1 0.478 0.020 . 2 . . . . A 22 VAL HG11 . 31151 1 255 . 1 . 1 22 22 VAL HG12 H 1 0.478 0.020 . 2 . . . . A 22 VAL HG12 . 31151 1 256 . 1 . 1 22 22 VAL HG13 H 1 0.478 0.020 . 2 . . . . A 22 VAL HG13 . 31151 1 257 . 1 . 1 22 22 VAL HG21 H 1 0.708 0.020 . 2 . . . . A 22 VAL HG21 . 31151 1 258 . 1 . 1 22 22 VAL HG22 H 1 0.708 0.020 . 2 . . . . A 22 VAL HG22 . 31151 1 259 . 1 . 1 22 22 VAL HG23 H 1 0.708 0.020 . 2 . . . . A 22 VAL HG23 . 31151 1 260 . 1 . 1 22 22 VAL CA C 13 63.950 0.400 . 1 . . . . A 22 VAL CA . 31151 1 261 . 1 . 1 22 22 VAL CB C 13 30.986 0.400 . 1 . . . . A 22 VAL CB . 31151 1 262 . 1 . 1 22 22 VAL CG1 C 13 19.161 0.400 . 2 . . . . A 22 VAL CG1 . 31151 1 263 . 1 . 1 22 22 VAL CG2 C 13 19.916 0.400 . 2 . . . . A 22 VAL CG2 . 31151 1 264 . 1 . 1 22 22 VAL N N 15 115.932 0.400 . 1 . . . . A 22 VAL N . 31151 1 265 . 1 . 1 23 23 HIS H H 1 7.109 0.020 . 1 . . . . A 23 HIS H . 31151 1 266 . 1 . 1 23 23 HIS HA H 1 4.879 0.020 . 1 . . . . A 23 HIS HA . 31151 1 267 . 1 . 1 23 23 HIS HB2 H 1 3.154 0.020 . 2 . . . . A 23 HIS HB2 . 31151 1 268 . 1 . 1 23 23 HIS HB3 H 1 3.415 0.020 . 2 . . . . A 23 HIS HB3 . 31151 1 269 . 1 . 1 23 23 HIS HD1 H 1 8.462 0.020 . 1 . . . . A 23 HIS HD1 . 31151 1 270 . 1 . 1 23 23 HIS HD2 H 1 6.699 0.020 . 1 . . . . A 23 HIS HD2 . 31151 1 271 . 1 . 1 23 23 HIS HE1 H 1 8.111 0.020 . 1 . . . . A 23 HIS HE1 . 31151 1 272 . 1 . 1 23 23 HIS CA C 13 54.605 0.400 . 1 . . . . A 23 HIS CA . 31151 1 273 . 1 . 1 23 23 HIS CB C 13 28.721 0.400 . 1 . . . . A 23 HIS CB . 31151 1 274 . 1 . 1 23 23 HIS CD2 C 13 126.810 0.400 . 1 . . . . A 23 HIS CD2 . 31151 1 275 . 1 . 1 23 23 HIS CE1 C 13 139.785 0.400 . 1 . . . . A 23 HIS CE1 . 31151 1 276 . 1 . 1 23 23 HIS N N 15 116.390 0.400 . 1 . . . . A 23 HIS N . 31151 1 277 . 1 . 1 23 23 HIS ND1 N 15 116.923 0.400 . 1 . . . . A 23 HIS ND1 . 31151 1 278 . 1 . 1 24 24 ARG H H 1 7.604 0.020 . 1 . . . . A 24 ARG H . 31151 1 279 . 1 . 1 24 24 ARG HA H 1 4.377 0.020 . 1 . . . . A 24 ARG HA . 31151 1 280 . 1 . 1 24 24 ARG HB2 H 1 1.826 0.020 . 2 . . . . A 24 ARG HB2 . 31151 1 281 . 1 . 1 24 24 ARG HB3 H 1 1.824 0.020 . 2 . . . . A 24 ARG HB3 . 31151 1 282 . 1 . 1 24 24 ARG HG2 H 1 1.695 0.020 . 2 . . . . A 24 ARG HG2 . 31151 1 283 . 1 . 1 24 24 ARG HG3 H 1 1.918 0.020 . 2 . . . . A 24 ARG HG3 . 31151 1 284 . 1 . 1 24 24 ARG HD2 H 1 3.233 0.020 . 2 . . . . A 24 ARG HD2 . 31151 1 285 . 1 . 1 24 24 ARG HD3 H 1 3.234 0.020 . 2 . . . . A 24 ARG HD3 . 31151 1 286 . 1 . 1 24 24 ARG HE H 1 6.705 0.020 . 1 . . . . A 24 ARG HE . 31151 1 287 . 1 . 1 24 24 ARG CA C 13 56.205 0.400 . 1 . . . . A 24 ARG CA . 31151 1 288 . 1 . 1 24 24 ARG CB C 13 30.841 0.400 . 1 . . . . A 24 ARG CB . 31151 1 289 . 1 . 1 24 24 ARG CG C 13 27.195 0.400 . 1 . . . . A 24 ARG CG . 31151 1 290 . 1 . 1 24 24 ARG CD C 13 43.505 0.400 . 1 . . . . A 24 ARG CD . 31151 1 291 . 1 . 1 24 24 ARG N N 15 120.064 0.400 . 1 . . . . A 24 ARG N . 31151 1 292 . 1 . 1 25 25 ARG H H 1 8.300 0.020 . 1 . . . . A 25 ARG H . 31151 1 293 . 1 . 1 25 25 ARG HA H 1 4.378 0.020 . 1 . . . . A 25 ARG HA . 31151 1 294 . 1 . 1 25 25 ARG HB2 H 1 1.827 0.020 . 2 . . . . A 25 ARG HB2 . 31151 1 295 . 1 . 1 25 25 ARG HB3 H 1 1.914 0.020 . 2 . . . . A 25 ARG HB3 . 31151 1 296 . 1 . 1 25 25 ARG HG2 H 1 1.684 0.020 . 2 . . . . A 25 ARG HG2 . 31151 1 297 . 1 . 1 25 25 ARG HG3 H 1 1.686 0.020 . 2 . . . . A 25 ARG HG3 . 31151 1 298 . 1 . 1 25 25 ARG HD2 H 1 3.234 0.020 . 2 . . . . A 25 ARG HD2 . 31151 1 299 . 1 . 1 25 25 ARG HD3 H 1 3.235 0.020 . 2 . . . . A 25 ARG HD3 . 31151 1 300 . 1 . 1 25 25 ARG HE H 1 7.113 0.020 . 1 . . . . A 25 ARG HE . 31151 1 301 . 1 . 1 25 25 ARG CA C 13 56.170 0.400 . 1 . . . . A 25 ARG CA . 31151 1 302 . 1 . 1 25 25 ARG CB C 13 30.836 0.400 . 1 . . . . A 25 ARG CB . 31151 1 303 . 1 . 1 25 25 ARG CG C 13 27.165 0.400 . 1 . . . . A 25 ARG CG . 31151 1 304 . 1 . 1 25 25 ARG CD C 13 43.487 0.400 . 1 . . . . A 25 ARG CD . 31151 1 305 . 1 . 1 25 25 ARG N N 15 122.413 0.400 . 1 . . . . A 25 ARG N . 31151 1 306 . 1 . 1 26 26 ALA H H 1 8.407 0.020 . 1 . . . . A 26 ALA H . 31151 1 307 . 1 . 1 26 26 ALA HA H 1 4.427 0.020 . 1 . . . . A 26 ALA HA . 31151 1 308 . 1 . 1 26 26 ALA HB1 H 1 1.456 0.020 . 1 . . . . A 26 ALA HB1 . 31151 1 309 . 1 . 1 26 26 ALA HB2 H 1 1.456 0.020 . 1 . . . . A 26 ALA HB2 . 31151 1 310 . 1 . 1 26 26 ALA HB3 H 1 1.456 0.020 . 1 . . . . A 26 ALA HB3 . 31151 1 311 . 1 . 1 26 26 ALA CA C 13 52.578 0.400 . 1 . . . . A 26 ALA CA . 31151 1 312 . 1 . 1 26 26 ALA CB C 13 19.443 0.400 . 1 . . . . A 26 ALA CB . 31151 1 313 . 1 . 1 26 26 ALA N N 15 126.202 0.400 . 1 . . . . A 26 ALA N . 31151 1 314 . 1 . 1 27 27 THR H H 1 7.746 0.020 . 1 . . . . A 27 THR H . 31151 1 315 . 1 . 1 27 27 THR HA H 1 4.156 0.020 . 1 . . . . A 27 THR HA . 31151 1 316 . 1 . 1 27 27 THR HB H 1 4.261 0.020 . 1 . . . . A 27 THR HB . 31151 1 317 . 1 . 1 27 27 THR HG21 H 1 1.191 0.020 . 1 . . . . A 27 THR HG21 . 31151 1 318 . 1 . 1 27 27 THR HG22 H 1 1.191 0.020 . 1 . . . . A 27 THR HG22 . 31151 1 319 . 1 . 1 27 27 THR HG23 H 1 1.191 0.020 . 1 . . . . A 27 THR HG23 . 31151 1 320 . 1 . 1 27 27 THR CA C 13 63.139 0.400 . 1 . . . . A 27 THR CA . 31151 1 321 . 1 . 1 27 27 THR CB C 13 70.838 0.400 . 1 . . . . A 27 THR CB . 31151 1 322 . 1 . 1 27 27 THR CG2 C 13 22.000 0.400 . 1 . . . . A 27 THR CG2 . 31151 1 323 . 1 . 1 27 27 THR N N 15 118.576 0.400 . 1 . . . . A 27 THR N . 31151 1 stop_ save_