data_25719 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25719 _Entry.Title ; Regnase-1 Zinc finger domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-07-18 _Entry.Accession_date 2015-07-27 _Entry.Last_release_date 2016-03-14 _Entry.Original_release_date 2016-03-14 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.99 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Mariko Yokogawa . . . . 25719 2 Takashi Tsushima . . . . 25719 3 Nobuo Noda . N. . . 25719 4 Hiroyuki Kumeta . . . . 25719 5 Wakana Adachi . . . . 25719 6 Yoshiaki Enokizono . . . . 25719 7 Kazuo Yamashita . . . . 25719 8 Daron Standley . M. . . 25719 9 Osamu Takeuchi . . . . 25719 10 Shizuo Akira . . . . 25719 11 Fuyuhiko Inagaki . . . . 25719 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25719 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Regnase . 25719 Regnase-1 . 25719 Zc3h12a . 25719 'Zinc finger' . 25719 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25719 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 25719 '15N chemical shifts' 26 25719 '1H chemical shifts' 201 25719 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 . . 2016-03-14 . original BMRB . 25719 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25718 'Regnase-1 N-terminal domain' 25719 BMRB 25720 'Regnase-1 C-terminal domain' 25719 PDB 2N5K 'BMRB Entry Tracking System' 25719 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25719 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26927947 _Citation.Full_citation . _Citation.Title ; Structural basis for the regulation of enzymatic activity of Regnase-1 by domain-domain interactions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 6 _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 22324 _Citation.Page_last 22324 _Citation.Year 2016 _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 Mariko Yokogawa . . . . 25719 1 2 Takashi Tsushima . . . . 25719 1 3 Nobuo Noda . N. . . 25719 1 4 Hiroyuki Kumeta . . . . 25719 1 5 Wakana Adachi . . . . 25719 1 6 Yoshiaki Enokizono . . . . 25719 1 7 Kazuo Yamashita . . . . 25719 1 8 Daron Standley . M. . . 25719 1 9 Osamu Takeuchi . . . . 25719 1 10 Shizuo Akira . . . . 25719 1 11 Fuyuhiko Inagaki . . . . 25719 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25719 _Assembly.ID 1 _Assembly.Name 'Regnase-1 Zinc finger domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 entity_1 1 $entity_1 A . yes native no no . . . 25719 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25719 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 entity_1 1 CYS 8 8 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 306 CYS SG . . . . ZN 25719 1 2 coordination single . 1 entity_1 1 CYS 14 14 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 312 CYS SG . . . . ZN 25719 1 3 coordination single . 1 entity_1 1 CYS 20 20 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 318 CYS SG . . . . ZN 25719 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 8 8 HG . 306 CYS HG 25719 1 2 . 1 1 CYS 14 14 HG . 306 CYS HG 25719 1 3 . 1 1 CYS 20 20 HG . 306 CYS HG 25719 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25719 _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 ; SEHRKQPCPYGKKCTYGIKC RFFHPERPS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3490.093 _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 1 299 SER . 25719 1 2 300 GLU . 25719 1 3 301 HIS . 25719 1 4 302 ARG . 25719 1 5 303 LYS . 25719 1 6 304 GLN . 25719 1 7 305 PRO . 25719 1 8 306 CYS . 25719 1 9 307 PRO . 25719 1 10 308 TYR . 25719 1 11 309 GLY . 25719 1 12 310 LYS . 25719 1 13 311 LYS . 25719 1 14 312 CYS . 25719 1 15 313 THR . 25719 1 16 314 TYR . 25719 1 17 315 GLY . 25719 1 18 316 ILE . 25719 1 19 317 LYS . 25719 1 20 318 CYS . 25719 1 21 319 ARG . 25719 1 22 320 PHE . 25719 1 23 321 PHE . 25719 1 24 322 HIS . 25719 1 25 323 PRO . 25719 1 26 324 GLU . 25719 1 27 325 ARG . 25719 1 28 326 PRO . 25719 1 29 327 SER . 25719 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 . SER 1 1 25719 1 . GLU 2 2 25719 1 . HIS 3 3 25719 1 . ARG 4 4 25719 1 . LYS 5 5 25719 1 . GLN 6 6 25719 1 . PRO 7 7 25719 1 . CYS 8 8 25719 1 . PRO 9 9 25719 1 . TYR 10 10 25719 1 . GLY 11 11 25719 1 . LYS 12 12 25719 1 . LYS 13 13 25719 1 . CYS 14 14 25719 1 . THR 15 15 25719 1 . TYR 16 16 25719 1 . GLY 17 17 25719 1 . ILE 18 18 25719 1 . LYS 19 19 25719 1 . CYS 20 20 25719 1 . ARG 21 21 25719 1 . PHE 22 22 25719 1 . PHE 23 23 25719 1 . HIS 24 24 25719 1 . PRO 25 25 25719 1 . GLU 26 26 25719 1 . ARG 27 27 25719 1 . PRO 28 28 25719 1 . SER 29 29 25719 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25719 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _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 25719 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 25719 2 ZN 'Three letter code' 25719 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 25719 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 25719 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 25719 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 25719 _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' . . 562 Escherichia coli . . . . . . pGEX6p . . . 25719 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 25719 _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 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 ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 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 25719 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25719 ZN [Zn++] SMILES CACTVS 3.341 25719 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25719 ZN [Zn+2] SMILES ACDLabs 10.04 25719 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25719 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25719 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 25719 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25719 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 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25719 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25719 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Reg1_ZnF '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . protein 1.3 . . mM . . . . 25719 1 2 D2O [U-2H] . . . . . solvent 10 . . '% v/v' . . . . 25719 1 3 DSS 'natural abundance' . . . . . . 5 . . ug . . . . 25719 1 4 HEPES 'natural abundance' . . . . . buffer 20 . . mM . . . . 25719 1 5 'sodium chloride' 'natural abundance' . . . . . salt 150 . . mM . . . . 25719 1 6 H2O 'natural abundance' . . . . . solvent 90 . . '% v/v' . . . . 25719 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 25719 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 170 . mM 25719 1 pH 6.8 . pH 25719 1 pressure 1 . atm 25719 1 temperature 298 . K 25719 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 25719 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25719 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25719 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25719 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2008 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25719 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25719 2 stop_ save_ save_Olivia _Software.Sf_category software _Software.Sf_framecode Olivia _Software.Entry_ID 25719 _Software.ID 3 _Software.Name Olivia _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Masashi Yokochi' . . 25719 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25719 3 'data analysis' 25719 3 'peak picking' 25719 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25719 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25719 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25719 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25719 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25719 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25719 5 'structure solution' 25719 5 stop_ save_ save_rnmrtk _Software.Sf_category software _Software.Sf_framecode rnmrtk _Software.Entry_ID 25719 _Software.ID 6 _Software.Name rnmrtk _Software.Version v.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'JC Hoch and AS Sterm' . . 25719 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25719 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_pegasus600 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode pegasus600 _NMR_spectrometer.Entry_ID 25719 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25719 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 pegasus600 Varian INOVA . 600 . . . 25719 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 25719 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 8 '3D (HCA)CO(CA)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 9 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 10 '3D HN(CA)HA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 11 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 12 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 13 '2D HbCbCgCdHd' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 14 '2D HbCbCgCdCeHe' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 15 '3D HCCH-TOCSY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 16 '3D HCCH-TOCSY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 17 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 18 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 19 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $pegasus600 . . . . . . . . . . . . . . . . 25719 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25719 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25719 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . . . . . 25719 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25719 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25719 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.001 _Assigned_chem_shift_list.Chem_shift_13C_err 0.01 _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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-15N HSQC' 1 $sample_1 isotropic 25719 1 2 '2D 1H-13C HSQC aliphatic' 1 $sample_1 isotropic 25719 1 3 '2D 1H-13C HSQC aromatic' 1 $sample_1 isotropic 25719 1 8 '3D (HCA)CO(CA)NH' 1 $sample_1 isotropic 25719 1 12 '3D HNCO' 1 $sample_1 isotropic 25719 1 17 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 25719 1 18 '3D 1H-15N NOESY' 1 $sample_1 isotropic 25719 1 19 '3D 1H-13C NOESY aromatic' 1 $sample_1 isotropic 25719 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $Olivia . . 25719 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 4.389 0.001 . . . . . A 299 SER HA . 25719 1 2 . 1 1 1 1 SER HB2 H 1 3.902 0.001 . . . . . A 299 SER HB2 . 25719 1 3 . 1 1 1 1 SER HB3 H 1 3.902 0.001 . . . . . A 299 SER HB3 . 25719 1 4 . 1 1 1 1 SER H H 1 8.503 0.001 . . . . . A 299 SER H1 . 25719 1 5 . 1 1 1 1 SER CA C 13 58.588 0.01 . . . . . A 299 SER CA . 25719 1 6 . 1 1 1 1 SER CB C 13 63.851 0.01 . . . . . A 299 SER CB . 25719 1 7 . 1 1 1 1 SER N N 15 117.382 0.03 . . . . . A 299 SER N . 25719 1 8 . 1 1 2 2 GLU H H 1 8.518 0.001 . . . . . A 300 GLU H . 25719 1 9 . 1 1 2 2 GLU HA H 1 4.218 0.001 . . . . . A 300 GLU HA . 25719 1 10 . 1 1 2 2 GLU HB2 H 1 1.972 0.001 . . . . . A 300 GLU HB2 . 25719 1 11 . 1 1 2 2 GLU HB3 H 1 1.886 0.001 . . . . . A 300 GLU HB3 . 25719 1 12 . 1 1 2 2 GLU HG2 H 1 2.199 0.001 . . . . . A 300 GLU HG2 . 25719 1 13 . 1 1 2 2 GLU HG3 H 1 2.157 0.001 . . . . . A 300 GLU HG3 . 25719 1 14 . 1 1 2 2 GLU CA C 13 56.679 0.01 . . . . . A 300 GLU CA . 25719 1 15 . 1 1 2 2 GLU CB C 13 30.147 0.01 . . . . . A 300 GLU CB . 25719 1 16 . 1 1 2 2 GLU CG C 13 36.201 0.01 . . . . . A 300 GLU CG . 25719 1 17 . 1 1 2 2 GLU N N 15 122.933 0.03 . . . . . A 300 GLU N . 25719 1 18 . 1 1 3 3 HIS H H 1 8.291 0.001 . . . . . A 301 HIS H . 25719 1 19 . 1 1 3 3 HIS HA H 1 4.573 0.001 . . . . . A 301 HIS HA . 25719 1 20 . 1 1 3 3 HIS HB2 H 1 3.084 0.001 . . . . . A 301 HIS HB2 . 25719 1 21 . 1 1 3 3 HIS HB3 H 1 2.989 0.001 . . . . . A 301 HIS HB3 . 25719 1 22 . 1 1 3 3 HIS HD2 H 1 7.120 0.001 . . . . . A 301 HIS HD2 . 25719 1 23 . 1 1 3 3 HIS HE1 H 1 7.960 0.001 . . . . . A 301 HIS HE1 . 25719 1 24 . 1 1 3 3 HIS CA C 13 56.343 0.01 . . . . . A 301 HIS CA . 25719 1 25 . 1 1 3 3 HIS CB C 13 30.299 0.01 . . . . . A 301 HIS CB . 25719 1 26 . 1 1 3 3 HIS CD2 C 13 119.960 0.01 . . . . . A 301 HIS CD2 . 25719 1 27 . 1 1 3 3 HIS CE1 C 13 138.070 0.01 . . . . . A 301 HIS CE1 . 25719 1 28 . 1 1 3 3 HIS N N 15 120.364 0.03 . . . . . A 301 HIS N . 25719 1 29 . 1 1 4 4 ARG H H 1 8.187 0.001 . . . . . A 302 ARG H . 25719 1 30 . 1 1 4 4 ARG HA H 1 4.229 0.001 . . . . . A 302 ARG HA . 25719 1 31 . 1 1 4 4 ARG HB2 H 1 1.799 0.001 . . . . . A 302 ARG HB2 . 25719 1 32 . 1 1 4 4 ARG HB3 H 1 1.713 0.001 . . . . . A 302 ARG HB3 . 25719 1 33 . 1 1 4 4 ARG HG2 H 1 1.516 0.001 . . . . . A 302 ARG HG2 . 25719 1 34 . 1 1 4 4 ARG HG3 H 1 1.516 0.001 . . . . . A 302 ARG HG3 . 25719 1 35 . 1 1 4 4 ARG HD2 H 1 3.092 0.001 . . . . . A 302 ARG HD2 . 25719 1 36 . 1 1 4 4 ARG HD3 H 1 3.092 0.001 . . . . . A 302 ARG HD3 . 25719 1 37 . 1 1 4 4 ARG CA C 13 56.291 0.01 . . . . . A 302 ARG CA . 25719 1 38 . 1 1 4 4 ARG CB C 13 30.558 0.01 . . . . . A 302 ARG CB . 25719 1 39 . 1 1 4 4 ARG CG C 13 27.079 0.01 . . . . . A 302 ARG CG . 25719 1 40 . 1 1 4 4 ARG CD C 13 43.303 0.01 . . . . . A 302 ARG CD . 25719 1 41 . 1 1 4 4 ARG N N 15 121.120 0.03 . . . . . A 302 ARG N . 25719 1 42 . 1 1 5 5 LYS H H 1 8.288 0.001 . . . . . A 303 LYS H . 25719 1 43 . 1 1 5 5 LYS HA H 1 4.299 0.001 . . . . . A 303 LYS HA . 25719 1 44 . 1 1 5 5 LYS HB2 H 1 1.733 0.001 . . . . . A 303 LYS HB2 . 25719 1 45 . 1 1 5 5 LYS HB3 H 1 1.633 0.001 . . . . . A 303 LYS HB3 . 25719 1 46 . 1 1 5 5 LYS HG2 H 1 1.366 0.001 . . . . . A 303 LYS HG2 . 25719 1 47 . 1 1 5 5 LYS HG3 H 1 1.286 0.001 . . . . . A 303 LYS HG3 . 25719 1 48 . 1 1 5 5 LYS HD2 H 1 1.464 0.001 . . . . . A 303 LYS HD2 . 25719 1 49 . 1 1 5 5 LYS HD3 H 1 1.464 0.001 . . . . . A 303 LYS HD3 . 25719 1 50 . 1 1 5 5 LYS HE2 H 1 2.812 0.001 . . . . . A 303 LYS HE2 . 25719 1 51 . 1 1 5 5 LYS HE3 H 1 2.812 0.001 . . . . . A 303 LYS HE3 . 25719 1 52 . 1 1 5 5 LYS CA C 13 55.926 0.01 . . . . . A 303 LYS CA . 25719 1 53 . 1 1 5 5 LYS CB C 13 33.441 0.01 . . . . . A 303 LYS CB . 25719 1 54 . 1 1 5 5 LYS CG C 13 25.092 0.01 . . . . . A 303 LYS CG . 25719 1 55 . 1 1 5 5 LYS CD C 13 29.076 0.01 . . . . . A 303 LYS CD . 25719 1 56 . 1 1 5 5 LYS CE C 13 42.039 0.01 . . . . . A 303 LYS CE . 25719 1 57 . 1 1 5 5 LYS N N 15 121.485 0.03 . . . . . A 303 LYS N . 25719 1 58 . 1 1 6 6 GLN H H 1 8.469 0.001 . . . . . A 304 GLN H . 25719 1 59 . 1 1 6 6 GLN HA H 1 4.658 0.001 . . . . . A 304 GLN HA . 25719 1 60 . 1 1 6 6 GLN HB2 H 1 2.237 0.001 . . . . . A 304 GLN HB2 . 25719 1 61 . 1 1 6 6 GLN HB3 H 1 2.164 0.001 . . . . . A 304 GLN HB3 . 25719 1 62 . 1 1 6 6 GLN HG2 H 1 2.478 0.001 . . . . . A 304 GLN HG2 . 25719 1 63 . 1 1 6 6 GLN HG3 H 1 2.478 0.001 . . . . . A 304 GLN HG3 . 25719 1 64 . 1 1 6 6 GLN HE21 H 1 6.889 0.001 . . . . . A 304 GLN HE21 . 25719 1 65 . 1 1 6 6 GLN HE22 H 1 7.463 0.001 . . . . . A 304 GLN HE22 . 25719 1 66 . 1 1 6 6 GLN CA C 13 53.526 0.01 . . . . . A 304 GLN CA . 25719 1 67 . 1 1 6 6 GLN CB C 13 29.366 0.01 . . . . . A 304 GLN CB . 25719 1 68 . 1 1 6 6 GLN CG C 13 33.466 0.01 . . . . . A 304 GLN CG . 25719 1 69 . 1 1 6 6 GLN N N 15 122.683 0.03 . . . . . A 304 GLN N . 25719 1 70 . 1 1 6 6 GLN NE2 N 15 112.015 0.03 . . . . . A 304 GLN NE2 . 25719 1 71 . 1 1 7 7 PRO HA H 1 4.627 0.001 . . . . . A 305 PRO HA . 25719 1 72 . 1 1 7 7 PRO HB2 H 1 1.806 0.001 . . . . . A 305 PRO HB2 . 25719 1 73 . 1 1 7 7 PRO HB3 H 1 2.232 0.001 . . . . . A 305 PRO HB3 . 25719 1 74 . 1 1 7 7 PRO HG2 H 1 2.050 0.001 . . . . . A 305 PRO HG2 . 25719 1 75 . 1 1 7 7 PRO HG3 H 1 1.993 0.001 . . . . . A 305 PRO HG3 . 25719 1 76 . 1 1 7 7 PRO HD2 H 1 3.917 0.001 . . . . . A 305 PRO HD2 . 25719 1 77 . 1 1 7 7 PRO HD3 H 1 3.682 0.001 . . . . . A 305 PRO HD3 . 25719 1 78 . 1 1 7 7 PRO CA C 13 62.432 0.01 . . . . . A 305 PRO CA . 25719 1 79 . 1 1 7 7 PRO CB C 13 32.132 0.01 . . . . . A 305 PRO CB . 25719 1 80 . 1 1 7 7 PRO CG C 13 27.713 0.01 . . . . . A 305 PRO CG . 25719 1 81 . 1 1 7 7 PRO CD C 13 50.815 0.01 . . . . . A 305 PRO CD . 25719 1 82 . 1 1 8 8 CYS H H 1 8.035 0.001 . . . . . A 306 CYS H . 25719 1 83 . 1 1 8 8 CYS HA H 1 3.865 0.001 . . . . . A 306 CYS HA . 25719 1 84 . 1 1 8 8 CYS HB2 H 1 2.322 0.001 . . . . . A 306 CYS HB2 . 25719 1 85 . 1 1 8 8 CYS HB3 H 1 2.071 0.001 . . . . . A 306 CYS HB3 . 25719 1 86 . 1 1 8 8 CYS CA C 13 57.591 0.01 . . . . . A 306 CYS CA . 25719 1 87 . 1 1 8 8 CYS CB C 13 30.810 0.01 . . . . . A 306 CYS CB . 25719 1 88 . 1 1 8 8 CYS N N 15 125.542 0.03 . . . . . A 306 CYS N . 25719 1 89 . 1 1 9 9 PRO HA H 1 4.167 0.001 . . . . . A 307 PRO HA . 25719 1 90 . 1 1 9 9 PRO HB2 H 1 1.272 0.001 . . . . . A 307 PRO HB2 . 25719 1 91 . 1 1 9 9 PRO HB3 H 1 1.916 0.001 . . . . . A 307 PRO HB3 . 25719 1 92 . 1 1 9 9 PRO HG2 H 1 1.376 0.001 . . . . . A 307 PRO HG2 . 25719 1 93 . 1 1 9 9 PRO HG3 H 1 0.899 0.001 . . . . . A 307 PRO HG3 . 25719 1 94 . 1 1 9 9 PRO HD2 H 1 3.301 0.001 . . . . . A 307 PRO HD2 . 25719 1 95 . 1 1 9 9 PRO HD3 H 1 2.582 0.001 . . . . . A 307 PRO HD3 . 25719 1 96 . 1 1 9 9 PRO CA C 13 63.853 0.01 . . . . . A 307 PRO CA . 25719 1 97 . 1 1 9 9 PRO CB C 13 31.835 0.01 . . . . . A 307 PRO CB . 25719 1 98 . 1 1 9 9 PRO CG C 13 25.852 0.01 . . . . . A 307 PRO CG . 25719 1 99 . 1 1 9 9 PRO CD C 13 50.897 0.01 . . . . . A 307 PRO CD . 25719 1 100 . 1 1 10 10 TYR H H 1 8.455 0.001 . . . . . A 308 TYR H . 25719 1 101 . 1 1 10 10 TYR HA H 1 4.533 0.001 . . . . . A 308 TYR HA . 25719 1 102 . 1 1 10 10 TYR HB2 H 1 3.071 0.001 . . . . . A 308 TYR HB2 . 25719 1 103 . 1 1 10 10 TYR HB3 H 1 2.937 0.001 . . . . . A 308 TYR HB3 . 25719 1 104 . 1 1 10 10 TYR HD1 H 1 7.348 0.001 . . . . . A 308 TYR HD1 . 25719 1 105 . 1 1 10 10 TYR HD2 H 1 7.348 0.001 . . . . . A 308 TYR HD2 . 25719 1 106 . 1 1 10 10 TYR HE1 H 1 6.967 0.001 . . . . . A 308 TYR HE1 . 25719 1 107 . 1 1 10 10 TYR HE2 H 1 6.967 0.001 . . . . . A 308 TYR HE2 . 25719 1 108 . 1 1 10 10 TYR CA C 13 58.044 0.01 . . . . . A 308 TYR CA . 25719 1 109 . 1 1 10 10 TYR CB C 13 37.992 0.01 . . . . . A 308 TYR CB . 25719 1 110 . 1 1 10 10 TYR CD1 C 13 133.472 0.01 . . . . . A 308 TYR CD1 . 25719 1 111 . 1 1 10 10 TYR CD2 C 13 133.472 0.01 . . . . . A 308 TYR CD2 . 25719 1 112 . 1 1 10 10 TYR CE1 C 13 118.490 0.01 . . . . . A 308 TYR CE1 . 25719 1 113 . 1 1 10 10 TYR CE2 C 13 118.490 0.01 . . . . . A 308 TYR CE2 . 25719 1 114 . 1 1 10 10 TYR N N 15 119.626 0.03 . . . . . A 308 TYR N . 25719 1 115 . 1 1 11 11 GLY H H 1 7.605 0.001 . . . . . A 309 GLY H . 25719 1 116 . 1 1 11 11 GLY HA2 H 1 4.001 0.001 . . . . . A 309 GLY HA2 . 25719 1 117 . 1 1 11 11 GLY HA3 H 1 3.904 0.001 . . . . . A 309 GLY HA3 . 25719 1 118 . 1 1 11 11 GLY CA C 13 46.994 0.01 . . . . . A 309 GLY CA . 25719 1 119 . 1 1 11 11 GLY N N 15 108.997 0.03 . . . . . A 309 GLY N . 25719 1 120 . 1 1 12 12 LYS H H 1 9.043 0.001 . . . . . A 310 LYS H . 25719 1 121 . 1 1 12 12 LYS HA H 1 4.263 0.001 . . . . . A 310 LYS HA . 25719 1 122 . 1 1 12 12 LYS HB2 H 1 1.964 0.001 . . . . . A 310 LYS HB2 . 25719 1 123 . 1 1 12 12 LYS HB3 H 1 1.879 0.001 . . . . . A 310 LYS HB3 . 25719 1 124 . 1 1 12 12 LYS HG2 H 1 1.563 0.001 . . . . . A 310 LYS HG2 . 25719 1 125 . 1 1 12 12 LYS HG3 H 1 1.563 0.001 . . . . . A 310 LYS HG3 . 25719 1 126 . 1 1 12 12 LYS HD2 H 1 1.743 0.001 . . . . . A 310 LYS HD2 . 25719 1 127 . 1 1 12 12 LYS HD3 H 1 1.743 0.001 . . . . . A 310 LYS HD3 . 25719 1 128 . 1 1 12 12 LYS HE2 H 1 3.018 0.001 . . . . . A 310 LYS HE2 . 25719 1 129 . 1 1 12 12 LYS HE3 H 1 3.018 0.001 . . . . . A 310 LYS HE3 . 25719 1 130 . 1 1 12 12 LYS CA C 13 58.047 0.01 . . . . . A 310 LYS CA . 25719 1 131 . 1 1 12 12 LYS CB C 13 32.149 0.01 . . . . . A 310 LYS CB . 25719 1 132 . 1 1 12 12 LYS CG C 13 25.178 0.01 . . . . . A 310 LYS CG . 25719 1 133 . 1 1 12 12 LYS CD C 13 29.231 0.01 . . . . . A 310 LYS CD . 25719 1 134 . 1 1 12 12 LYS CE C 13 42.067 0.01 . . . . . A 310 LYS CE . 25719 1 135 . 1 1 12 12 LYS N N 15 125.235 0.03 . . . . . A 310 LYS N . 25719 1 136 . 1 1 13 13 LYS H H 1 7.940 0.001 . . . . . A 311 LYS H . 25719 1 137 . 1 1 13 13 LYS HA H 1 4.368 0.001 . . . . . A 311 LYS HA . 25719 1 138 . 1 1 13 13 LYS HB2 H 1 2.083 0.001 . . . . . A 311 LYS HB2 . 25719 1 139 . 1 1 13 13 LYS HB3 H 1 1.890 0.001 . . . . . A 311 LYS HB3 . 25719 1 140 . 1 1 13 13 LYS HG2 H 1 1.566 0.001 . . . . . A 311 LYS HG2 . 25719 1 141 . 1 1 13 13 LYS HG3 H 1 1.454 0.001 . . . . . A 311 LYS HG3 . 25719 1 142 . 1 1 13 13 LYS HD2 H 1 1.709 0.001 . . . . . A 311 LYS HD2 . 25719 1 143 . 1 1 13 13 LYS HD3 H 1 1.709 0.001 . . . . . A 311 LYS HD3 . 25719 1 144 . 1 1 13 13 LYS HE2 H 1 3.018 0.001 . . . . . A 311 LYS HE2 . 25719 1 145 . 1 1 13 13 LYS HE3 H 1 3.018 0.001 . . . . . A 311 LYS HE3 . 25719 1 146 . 1 1 13 13 LYS CA C 13 55.435 0.01 . . . . . A 311 LYS CA . 25719 1 147 . 1 1 13 13 LYS CB C 13 31.838 0.01 . . . . . A 311 LYS CB . 25719 1 148 . 1 1 13 13 LYS CG C 13 25.495 0.01 . . . . . A 311 LYS CG . 25719 1 149 . 1 1 13 13 LYS CD C 13 28.854 0.01 . . . . . A 311 LYS CD . 25719 1 150 . 1 1 13 13 LYS CE C 13 42.067 0.01 . . . . . A 311 LYS CE . 25719 1 151 . 1 1 13 13 LYS N N 15 116.882 0.03 . . . . . A 311 LYS N . 25719 1 152 . 1 1 14 14 CYS H H 1 7.433 0.001 . . . . . A 312 CYS H . 25719 1 153 . 1 1 14 14 CYS HA H 1 3.888 0.001 . . . . . A 312 CYS HA . 25719 1 154 . 1 1 14 14 CYS HB2 H 1 3.622 0.001 . . . . . A 312 CYS HB2 . 25719 1 155 . 1 1 14 14 CYS HB3 H 1 2.991 0.001 . . . . . A 312 CYS HB3 . 25719 1 156 . 1 1 14 14 CYS CA C 13 61.911 0.01 . . . . . A 312 CYS CA . 25719 1 157 . 1 1 14 14 CYS CB C 13 30.803 0.01 . . . . . A 312 CYS CB . 25719 1 158 . 1 1 14 14 CYS N N 15 123.045 0.03 . . . . . A 312 CYS N . 25719 1 159 . 1 1 15 15 THR H H 1 8.316 0.001 . . . . . A 313 THR H . 25719 1 160 . 1 1 15 15 THR HA H 1 4.405 0.001 . . . . . A 313 THR HA . 25719 1 161 . 1 1 15 15 THR HB H 1 4.315 0.001 . . . . . A 313 THR HB . 25719 1 162 . 1 1 15 15 THR HG21 H 1 1.093 0.001 . . . . . A 313 THR HG21 . 25719 1 163 . 1 1 15 15 THR HG22 H 1 1.093 0.001 . . . . . A 313 THR HG22 . 25719 1 164 . 1 1 15 15 THR HG23 H 1 1.093 0.001 . . . . . A 313 THR HG23 . 25719 1 165 . 1 1 15 15 THR CA C 13 61.848 0.01 . . . . . A 313 THR CA . 25719 1 166 . 1 1 15 15 THR CB C 13 69.207 0.01 . . . . . A 313 THR CB . 25719 1 167 . 1 1 15 15 THR CG2 C 13 21.273 0.01 . . . . . A 313 THR CG2 . 25719 1 168 . 1 1 15 15 THR N N 15 120.194 0.03 . . . . . A 313 THR N . 25719 1 169 . 1 1 16 16 TYR H H 1 8.728 0.001 . . . . . A 314 TYR H . 25719 1 170 . 1 1 16 16 TYR HA H 1 4.400 0.001 . . . . . A 314 TYR HA . 25719 1 171 . 1 1 16 16 TYR HB2 H 1 2.961 0.001 . . . . . A 314 TYR HB2 . 25719 1 172 . 1 1 16 16 TYR HB3 H 1 2.848 0.001 . . . . . A 314 TYR HB3 . 25719 1 173 . 1 1 16 16 TYR HD1 H 1 7.395 0.001 . . . . . A 314 TYR HD1 . 25719 1 174 . 1 1 16 16 TYR HD2 H 1 7.395 0.001 . . . . . A 314 TYR HD2 . 25719 1 175 . 1 1 16 16 TYR HE1 H 1 6.767 0.001 . . . . . A 314 TYR HE1 . 25719 1 176 . 1 1 16 16 TYR HE2 H 1 6.767 0.001 . . . . . A 314 TYR HE2 . 25719 1 177 . 1 1 16 16 TYR CA C 13 59.549 0.01 . . . . . A 314 TYR CA . 25719 1 178 . 1 1 16 16 TYR CB C 13 38.638 0.01 . . . . . A 314 TYR CB . 25719 1 179 . 1 1 16 16 TYR CD1 C 13 133.286 0.01 . . . . . A 314 TYR CD1 . 25719 1 180 . 1 1 16 16 TYR CD2 C 13 133.286 0.01 . . . . . A 314 TYR CD2 . 25719 1 181 . 1 1 16 16 TYR CE1 C 13 118.378 0.01 . . . . . A 314 TYR CE1 . 25719 1 182 . 1 1 16 16 TYR CE2 C 13 118.378 0.01 . . . . . A 314 TYR CE2 . 25719 1 183 . 1 1 16 16 TYR N N 15 122.995 0.03 . . . . . A 314 TYR N . 25719 1 184 . 1 1 17 17 GLY H H 1 8.264 0.001 . . . . . A 315 GLY H . 25719 1 185 . 1 1 17 17 GLY HA2 H 1 3.978 0.001 . . . . . A 315 GLY HA2 . 25719 1 186 . 1 1 17 17 GLY HA3 H 1 3.678 0.001 . . . . . A 315 GLY HA3 . 25719 1 187 . 1 1 17 17 GLY CA C 13 46.248 0.01 . . . . . A 315 GLY CA . 25719 1 188 . 1 1 17 17 GLY N N 15 110.767 0.03 . . . . . A 315 GLY N . 25719 1 189 . 1 1 18 18 ILE H H 1 8.709 0.001 . . . . . A 316 ILE H . 25719 1 190 . 1 1 18 18 ILE HA H 1 4.150 0.001 . . . . . A 316 ILE HA . 25719 1 191 . 1 1 18 18 ILE HB H 1 2.047 0.001 . . . . . A 316 ILE HB . 25719 1 192 . 1 1 18 18 ILE HG12 H 1 1.389 0.001 . . . . . A 316 ILE HG12 . 25719 1 193 . 1 1 18 18 ILE HG13 H 1 1.389 0.001 . . . . . A 316 ILE HG13 . 25719 1 194 . 1 1 18 18 ILE HG21 H 1 1.002 0.001 . . . . . A 316 ILE HG21 . 25719 1 195 . 1 1 18 18 ILE HG22 H 1 1.002 0.001 . . . . . A 316 ILE HG22 . 25719 1 196 . 1 1 18 18 ILE HG23 H 1 1.002 0.001 . . . . . A 316 ILE HG23 . 25719 1 197 . 1 1 18 18 ILE HD11 H 1 0.921 0.001 . . . . . A 316 ILE HD11 . 25719 1 198 . 1 1 18 18 ILE HD12 H 1 0.921 0.001 . . . . . A 316 ILE HD12 . 25719 1 199 . 1 1 18 18 ILE HD13 H 1 0.921 0.001 . . . . . A 316 ILE HD13 . 25719 1 200 . 1 1 18 18 ILE CA C 13 62.797 0.01 . . . . . A 316 ILE CA . 25719 1 201 . 1 1 18 18 ILE CB C 13 38.240 0.01 . . . . . A 316 ILE CB . 25719 1 202 . 1 1 18 18 ILE CG1 C 13 27.398 0.01 . . . . . A 316 ILE CG1 . 25719 1 203 . 1 1 18 18 ILE CG2 C 13 17.947 0.01 . . . . . A 316 ILE CG2 . 25719 1 204 . 1 1 18 18 ILE CD1 C 13 14.090 0.01 . . . . . A 316 ILE CD1 . 25719 1 205 . 1 1 18 18 ILE N N 15 123.119 0.03 . . . . . A 316 ILE N . 25719 1 206 . 1 1 19 19 LYS H H 1 7.749 0.001 . . . . . A 317 LYS H . 25719 1 207 . 1 1 19 19 LYS HA H 1 4.310 0.001 . . . . . A 317 LYS HA . 25719 1 208 . 1 1 19 19 LYS HB2 H 1 2.040 0.001 . . . . . A 317 LYS HB2 . 25719 1 209 . 1 1 19 19 LYS HB3 H 1 2.040 0.001 . . . . . A 317 LYS HB3 . 25719 1 210 . 1 1 19 19 LYS HG2 H 1 1.543 0.001 . . . . . A 317 LYS HG2 . 25719 1 211 . 1 1 19 19 LYS HG3 H 1 1.434 0.001 . . . . . A 317 LYS HG3 . 25719 1 212 . 1 1 19 19 LYS HD2 H 1 1.747 0.001 . . . . . A 317 LYS HD2 . 25719 1 213 . 1 1 19 19 LYS HD3 H 1 1.747 0.001 . . . . . A 317 LYS HD3 . 25719 1 214 . 1 1 19 19 LYS HE2 H 1 3.018 0.001 . . . . . A 317 LYS HE2 . 25719 1 215 . 1 1 19 19 LYS HE3 H 1 3.018 0.001 . . . . . A 317 LYS HE3 . 25719 1 216 . 1 1 19 19 LYS CA C 13 55.778 0.01 . . . . . A 317 LYS CA . 25719 1 217 . 1 1 19 19 LYS CB C 13 32.050 0.01 . . . . . A 317 LYS CB . 25719 1 218 . 1 1 19 19 LYS CG C 13 25.283 0.01 . . . . . A 317 LYS CG . 25719 1 219 . 1 1 19 19 LYS CD C 13 28.854 0.01 . . . . . A 317 LYS CD . 25719 1 220 . 1 1 19 19 LYS CE C 13 42.067 0.01 . . . . . A 317 LYS CE . 25719 1 221 . 1 1 19 19 LYS N N 15 118.582 0.03 . . . . . A 317 LYS N . 25719 1 222 . 1 1 20 20 CYS H H 1 7.561 0.001 . . . . . A 318 CYS H . 25719 1 223 . 1 1 20 20 CYS HA H 1 3.939 0.001 . . . . . A 318 CYS HA . 25719 1 224 . 1 1 20 20 CYS HB2 H 1 3.123 0.001 . . . . . A 318 CYS HB2 . 25719 1 225 . 1 1 20 20 CYS HB3 H 1 2.980 0.001 . . . . . A 318 CYS HB3 . 25719 1 226 . 1 1 20 20 CYS CA C 13 61.962 0.01 . . . . . A 318 CYS CA . 25719 1 227 . 1 1 20 20 CYS CB C 13 30.054 0.01 . . . . . A 318 CYS CB . 25719 1 228 . 1 1 20 20 CYS N N 15 123.461 0.03 . . . . . A 318 CYS N . 25719 1 229 . 1 1 21 21 ARG H H 1 8.625 0.001 . . . . . A 319 ARG H . 25719 1 230 . 1 1 21 21 ARG HA H 1 4.298 0.001 . . . . . A 319 ARG HA . 25719 1 231 . 1 1 21 21 ARG HB2 H 1 1.649 0.001 . . . . . A 319 ARG HB2 . 25719 1 232 . 1 1 21 21 ARG HB3 H 1 1.446 0.001 . . . . . A 319 ARG HB3 . 25719 1 233 . 1 1 21 21 ARG HG2 H 1 1.410 0.001 . . . . . A 319 ARG HG2 . 25719 1 234 . 1 1 21 21 ARG HG3 H 1 1.121 0.001 . . . . . A 319 ARG HG3 . 25719 1 235 . 1 1 21 21 ARG HD2 H 1 2.988 0.001 . . . . . A 319 ARG HD2 . 25719 1 236 . 1 1 21 21 ARG HD3 H 1 2.988 0.001 . . . . . A 319 ARG HD3 . 25719 1 237 . 1 1 21 21 ARG CA C 13 56.586 0.01 . . . . . A 319 ARG CA . 25719 1 238 . 1 1 21 21 ARG CB C 13 30.015 0.01 . . . . . A 319 ARG CB . 25719 1 239 . 1 1 21 21 ARG CG C 13 26.518 0.01 . . . . . A 319 ARG CG . 25719 1 240 . 1 1 21 21 ARG CD C 13 43.237 0.01 . . . . . A 319 ARG CD . 25719 1 241 . 1 1 21 21 ARG N N 15 127.758 0.03 . . . . . A 319 ARG N . 25719 1 242 . 1 1 22 22 PHE H H 1 9.146 0.001 . . . . . A 320 PHE H . 25719 1 243 . 1 1 22 22 PHE HA H 1 4.882 0.001 . . . . . A 320 PHE HA . 25719 1 244 . 1 1 22 22 PHE HB2 H 1 3.345 0.001 . . . . . A 320 PHE HB2 . 25719 1 245 . 1 1 22 22 PHE HB3 H 1 3.056 0.001 . . . . . A 320 PHE HB3 . 25719 1 246 . 1 1 22 22 PHE HD1 H 1 7.556 0.001 . . . . . A 320 PHE HD1 . 25719 1 247 . 1 1 22 22 PHE HD2 H 1 7.556 0.001 . . . . . A 320 PHE HD2 . 25719 1 248 . 1 1 22 22 PHE HE1 H 1 7.326 0.001 . . . . . A 320 PHE HE1 . 25719 1 249 . 1 1 22 22 PHE HE2 H 1 7.326 0.001 . . . . . A 320 PHE HE2 . 25719 1 250 . 1 1 22 22 PHE HZ H 1 7.267 0.001 . . . . . A 320 PHE HZ . 25719 1 251 . 1 1 22 22 PHE CA C 13 57.685 0.01 . . . . . A 320 PHE CA . 25719 1 252 . 1 1 22 22 PHE CB C 13 40.019 0.01 . . . . . A 320 PHE CB . 25719 1 253 . 1 1 22 22 PHE CD1 C 13 132.865 0.01 . . . . . A 320 PHE CD1 . 25719 1 254 . 1 1 22 22 PHE CD2 C 13 132.865 0.01 . . . . . A 320 PHE CD2 . 25719 1 255 . 1 1 22 22 PHE CE1 C 13 130.950 0.01 . . . . . A 320 PHE CE1 . 25719 1 256 . 1 1 22 22 PHE CE2 C 13 130.950 0.01 . . . . . A 320 PHE CE2 . 25719 1 257 . 1 1 22 22 PHE CZ C 13 129.763 0.01 . . . . . A 320 PHE CZ . 25719 1 258 . 1 1 22 22 PHE N N 15 122.663 0.03 . . . . . A 320 PHE N . 25719 1 259 . 1 1 23 23 PHE H H 1 8.634 0.001 . . . . . A 321 PHE H . 25719 1 260 . 1 1 23 23 PHE HA H 1 4.712 0.001 . . . . . A 321 PHE HA . 25719 1 261 . 1 1 23 23 PHE HB2 H 1 3.040 0.001 . . . . . A 321 PHE HB2 . 25719 1 262 . 1 1 23 23 PHE HB3 H 1 2.581 0.001 . . . . . A 321 PHE HB3 . 25719 1 263 . 1 1 23 23 PHE HD1 H 1 7.132 0.001 . . . . . A 321 PHE HD1 . 25719 1 264 . 1 1 23 23 PHE HD2 H 1 7.132 0.001 . . . . . A 321 PHE HD2 . 25719 1 265 . 1 1 23 23 PHE HE1 H 1 7.364 0.001 . . . . . A 321 PHE HE1 . 25719 1 266 . 1 1 23 23 PHE HE2 H 1 7.364 0.001 . . . . . A 321 PHE HE2 . 25719 1 267 . 1 1 23 23 PHE HZ H 1 7.360 0.001 . . . . . A 321 PHE HZ . 25719 1 268 . 1 1 23 23 PHE CA C 13 57.782 0.01 . . . . . A 321 PHE CA . 25719 1 269 . 1 1 23 23 PHE CB C 13 40.304 0.01 . . . . . A 321 PHE CB . 25719 1 270 . 1 1 23 23 PHE CD1 C 13 131.530 0.01 . . . . . A 321 PHE CD1 . 25719 1 271 . 1 1 23 23 PHE CD2 C 13 131.530 0.01 . . . . . A 321 PHE CD2 . 25719 1 272 . 1 1 23 23 PHE CE1 C 13 131.593 0.01 . . . . . A 321 PHE CE1 . 25719 1 273 . 1 1 23 23 PHE CE2 C 13 131.593 0.01 . . . . . A 321 PHE CE2 . 25719 1 274 . 1 1 23 23 PHE CZ C 13 130.134 0.01 . . . . . A 321 PHE CZ . 25719 1 275 . 1 1 23 23 PHE N N 15 118.897 0.03 . . . . . A 321 PHE N . 25719 1 276 . 1 1 24 24 HIS H H 1 8.353 0.001 . . . . . A 322 HIS H . 25719 1 277 . 1 1 24 24 HIS HA H 1 4.676 0.001 . . . . . A 322 HIS HA . 25719 1 278 . 1 1 24 24 HIS HB2 H 1 2.917 0.001 . . . . . A 322 HIS HB2 . 25719 1 279 . 1 1 24 24 HIS HB3 H 1 2.817 0.001 . . . . . A 322 HIS HB3 . 25719 1 280 . 1 1 24 24 HIS HD2 H 1 7.000 0.001 . . . . . A 322 HIS HD2 . 25719 1 281 . 1 1 24 24 HIS HE1 H 1 8.145 0.001 . . . . . A 322 HIS HE1 . 25719 1 282 . 1 1 24 24 HIS CA C 13 53.685 0.01 . . . . . A 322 HIS CA . 25719 1 283 . 1 1 24 24 HIS CB C 13 30.210 0.01 . . . . . A 322 HIS CB . 25719 1 284 . 1 1 24 24 HIS CD2 C 13 126.476 0.01 . . . . . A 322 HIS CD2 . 25719 1 285 . 1 1 24 24 HIS CE1 C 13 140.073 0.01 . . . . . A 322 HIS CE1 . 25719 1 286 . 1 1 24 24 HIS N N 15 128.020 0.03 . . . . . A 322 HIS N . 25719 1 287 . 1 1 25 25 PRO HA H 1 4.053 0.001 . . . . . A 323 PRO HA . 25719 1 288 . 1 1 25 25 PRO HB2 H 1 1.932 0.001 . . . . . A 323 PRO HB2 . 25719 1 289 . 1 1 25 25 PRO HB3 H 1 2.311 0.001 . . . . . A 323 PRO HB3 . 25719 1 290 . 1 1 25 25 PRO HG2 H 1 1.998 0.001 . . . . . A 323 PRO HG2 . 25719 1 291 . 1 1 25 25 PRO HG3 H 1 1.922 0.001 . . . . . A 323 PRO HG3 . 25719 1 292 . 1 1 25 25 PRO HD2 H 1 3.730 0.001 . . . . . A 323 PRO HD2 . 25719 1 293 . 1 1 25 25 PRO HD3 H 1 3.112 0.001 . . . . . A 323 PRO HD3 . 25719 1 294 . 1 1 25 25 PRO CA C 13 63.365 0.01 . . . . . A 323 PRO CA . 25719 1 295 . 1 1 25 25 PRO CB C 13 31.931 0.01 . . . . . A 323 PRO CB . 25719 1 296 . 1 1 25 25 PRO CG C 13 26.852 0.01 . . . . . A 323 PRO CG . 25719 1 297 . 1 1 25 25 PRO CD C 13 50.740 0.01 . . . . . A 323 PRO CD . 25719 1 298 . 1 1 26 26 GLU H H 1 9.277 0.001 . . . . . A 324 GLU H . 25719 1 299 . 1 1 26 26 GLU HA H 1 4.262 0.001 . . . . . A 324 GLU HA . 25719 1 300 . 1 1 26 26 GLU HB2 H 1 2.028 0.001 . . . . . A 324 GLU HB2 . 25719 1 301 . 1 1 26 26 GLU HB3 H 1 2.028 0.001 . . . . . A 324 GLU HB3 . 25719 1 302 . 1 1 26 26 GLU HG2 H 1 2.375 0.001 . . . . . A 324 GLU HG2 . 25719 1 303 . 1 1 26 26 GLU HG3 H 1 2.202 0.001 . . . . . A 324 GLU HG3 . 25719 1 304 . 1 1 26 26 GLU CA C 13 56.571 0.01 . . . . . A 324 GLU CA . 25719 1 305 . 1 1 26 26 GLU CB C 13 29.255 0.01 . . . . . A 324 GLU CB . 25719 1 306 . 1 1 26 26 GLU CG C 13 35.997 0.01 . . . . . A 324 GLU CG . 25719 1 307 . 1 1 26 26 GLU N N 15 119.489 0.03 . . . . . A 324 GLU N . 25719 1 308 . 1 1 27 27 ARG H H 1 7.958 0.001 . . . . . A 325 ARG H . 25719 1 309 . 1 1 27 27 ARG HA H 1 4.675 0.001 . . . . . A 325 ARG HA . 25719 1 310 . 1 1 27 27 ARG HB2 H 1 1.857 0.001 . . . . . A 325 ARG HB2 . 25719 1 311 . 1 1 27 27 ARG HB3 H 1 1.749 0.001 . . . . . A 325 ARG HB3 . 25719 1 312 . 1 1 27 27 ARG HG2 H 1 1.695 0.001 . . . . . A 325 ARG HG2 . 25719 1 313 . 1 1 27 27 ARG HG3 H 1 1.641 0.001 . . . . . A 325 ARG HG3 . 25719 1 314 . 1 1 27 27 ARG HD2 H 1 3.220 0.001 . . . . . A 325 ARG HD2 . 25719 1 315 . 1 1 27 27 ARG HD3 H 1 3.220 0.001 . . . . . A 325 ARG HD3 . 25719 1 316 . 1 1 27 27 ARG CA C 13 53.943 0.01 . . . . . A 325 ARG CA . 25719 1 317 . 1 1 27 27 ARG CB C 13 30.458 0.01 . . . . . A 325 ARG CB . 25719 1 318 . 1 1 27 27 ARG CG C 13 26.726 0.01 . . . . . A 325 ARG CG . 25719 1 319 . 1 1 27 27 ARG CD C 13 43.524 0.01 . . . . . A 325 ARG CD . 25719 1 320 . 1 1 27 27 ARG N N 15 123.290 0.03 . . . . . A 325 ARG N . 25719 1 321 . 1 1 28 28 PRO HA H 1 4.493 0.001 . . . . . A 326 PRO HA . 25719 1 322 . 1 1 28 28 PRO HB2 H 1 1.917 0.001 . . . . . A 326 PRO HB2 . 25719 1 323 . 1 1 28 28 PRO HB3 H 1 2.330 0.001 . . . . . A 326 PRO HB3 . 25719 1 324 . 1 1 28 28 PRO HG2 H 1 2.017 0.001 . . . . . A 326 PRO HG2 . 25719 1 325 . 1 1 28 28 PRO HG3 H 1 2.017 0.001 . . . . . A 326 PRO HG3 . 25719 1 326 . 1 1 28 28 PRO HD2 H 1 3.812 0.001 . . . . . A 326 PRO HD2 . 25719 1 327 . 1 1 28 28 PRO HD3 H 1 3.642 0.001 . . . . . A 326 PRO HD3 . 25719 1 328 . 1 1 28 28 PRO CA C 13 63.231 0.01 . . . . . A 326 PRO CA . 25719 1 329 . 1 1 28 28 PRO CB C 13 32.195 0.01 . . . . . A 326 PRO CB . 25719 1 330 . 1 1 28 28 PRO CG C 13 27.438 0.01 . . . . . A 326 PRO CG . 25719 1 331 . 1 1 28 28 PRO CD C 13 50.666 0.01 . . . . . A 326 PRO CD . 25719 1 332 . 1 1 29 29 SER H H 1 8.560 0.001 . . . . . A 327 SER H . 25719 1 333 . 1 1 29 29 SER HA H 1 4.454 0.001 . . . . . A 327 SER HA . 25719 1 334 . 1 1 29 29 SER HB2 H 1 3.921 0.001 . . . . . A 327 SER HB2 . 25719 1 335 . 1 1 29 29 SER HB3 H 1 3.921 0.001 . . . . . A 327 SER HB3 . 25719 1 336 . 1 1 29 29 SER CA C 13 58.346 0.01 . . . . . A 327 SER CA . 25719 1 337 . 1 1 29 29 SER CB C 13 64.056 0.01 . . . . . A 327 SER CB . 25719 1 338 . 1 1 29 29 SER N N 15 117.096 0.03 . . . . . A 327 SER N . 25719 1 stop_ save_