data_11381 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11381 _Entry.Title ; Solution structure of the first C2H2 type zinc finger domain of Zinc finger protein 32 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-08 _Entry.Accession_date 2010-09-08 _Entry.Last_release_date 2011-09-07 _Entry.Original_release_date 2011-09-07 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 W. Tanabe . . . 11381 2 S. Suzuki . . . 11381 3 Y. Muto . . . 11381 4 M. Inoue . . . 11381 5 T. Kigawa . . . 11381 6 T. Terada . . . 11381 7 M. Shirouzu . . . 11381 8 S. Yokoyama . . . 11381 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 . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11381 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11381 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 11381 '15N chemical shifts' 30 11381 '1H chemical shifts' 204 11381 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 . . 2011-09-07 2010-09-08 original author . 11381 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11381 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution structure of the first C2H2 type zinc finger domain of Zinc finger protein 32 ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _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.Entry_ID _Citation_author.Citation_ID 1 W. Tanabe . . . 11381 1 2 S. Suzuki . . . 11381 1 3 Y. Muto . . . 11381 1 4 M. Inoue . . . 11381 1 5 T. Kigawa . . . 11381 1 6 T. Terada . . . 11381 1 7 M. Shirouzu . . . 11381 1 8 S. Yokoyama . . . 11381 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11381 _Assembly.ID 1 _Assembly.Name 'Zinc finger protein 32' _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 'zinc finger domain' 1 $entity_1 A . yes native no no . . . 11381 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 11381 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 'zinc finger domain' 1 CYS 13 13 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 13 CYS SG . . . . ZN 11381 1 2 coordination single . 1 'zinc finger domain' 1 CYS 16 16 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 16 CYS SG . . . . ZN 11381 1 3 coordination single . 1 'zinc finger domain' 1 HIS 29 29 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 29 HIS NE2 . . . . ZN 11381 1 4 coordination single . 1 'zinc finger domain' 1 HIS 33 33 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 33 HIS NE2 . . . . ZN 11381 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 HIS 29 29 HE2 . 29 HIS HE2 11381 1 . . 1 1 HIS 33 33 HE2 . 33 HIS HE2 11381 1 . . 1 1 CYS 13 13 HG . 13 CYS HG 11381 1 . . 1 1 CYS 16 16 HG . 16 CYS HG 11381 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2ept . . . . . . 11381 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11381 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'zinc finger domain' _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 ; GSSGSSGQRVYECQECGKSF RQKGSLTLHERIHTGSGPSS G ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2EPT . "Solution Structure Of The First C2h2 Type Zinc Finger Domain Of Zinc Finger Protein 32" . . . . . 100.00 41 100.00 100.00 9.68e-19 . . . . 11381 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'zinc finger domain' . 11381 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 . GLY . 11381 1 2 . SER . 11381 1 3 . SER . 11381 1 4 . GLY . 11381 1 5 . SER . 11381 1 6 . SER . 11381 1 7 . GLY . 11381 1 8 . GLN . 11381 1 9 . ARG . 11381 1 10 . VAL . 11381 1 11 . TYR . 11381 1 12 . GLU . 11381 1 13 . CYS . 11381 1 14 . GLN . 11381 1 15 . GLU . 11381 1 16 . CYS . 11381 1 17 . GLY . 11381 1 18 . LYS . 11381 1 19 . SER . 11381 1 20 . PHE . 11381 1 21 . ARG . 11381 1 22 . GLN . 11381 1 23 . LYS . 11381 1 24 . GLY . 11381 1 25 . SER . 11381 1 26 . LEU . 11381 1 27 . THR . 11381 1 28 . LEU . 11381 1 29 . HIS . 11381 1 30 . GLU . 11381 1 31 . ARG . 11381 1 32 . ILE . 11381 1 33 . HIS . 11381 1 34 . THR . 11381 1 35 . GLY . 11381 1 36 . SER . 11381 1 37 . GLY . 11381 1 38 . PRO . 11381 1 39 . SER . 11381 1 40 . SER . 11381 1 41 . GLY . 11381 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 . GLY 1 1 11381 1 . SER 2 2 11381 1 . SER 3 3 11381 1 . GLY 4 4 11381 1 . SER 5 5 11381 1 . SER 6 6 11381 1 . GLY 7 7 11381 1 . GLN 8 8 11381 1 . ARG 9 9 11381 1 . VAL 10 10 11381 1 . TYR 11 11 11381 1 . GLU 12 12 11381 1 . CYS 13 13 11381 1 . GLN 14 14 11381 1 . GLU 15 15 11381 1 . CYS 16 16 11381 1 . GLY 17 17 11381 1 . LYS 18 18 11381 1 . SER 19 19 11381 1 . PHE 20 20 11381 1 . ARG 21 21 11381 1 . GLN 22 22 11381 1 . LYS 23 23 11381 1 . GLY 24 24 11381 1 . SER 25 25 11381 1 . LEU 26 26 11381 1 . THR 27 27 11381 1 . LEU 28 28 11381 1 . HIS 29 29 11381 1 . GLU 30 30 11381 1 . ARG 31 31 11381 1 . ILE 32 32 11381 1 . HIS 33 33 11381 1 . THR 34 34 11381 1 . GLY 35 35 11381 1 . SER 36 36 11381 1 . GLY 37 37 11381 1 . PRO 38 38 11381 1 . SER 39 39 11381 1 . SER 40 40 11381 1 . GLY 41 41 11381 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 11381 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . ZN . 11381 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 11381 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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 . . . . . . . . . . . . . . . . . . . . . 11381 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 11381 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P061204-04 . . . . . . 11381 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 11381 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 11381 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 11381 ZN [Zn++] SMILES CACTVS 3.341 11381 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11381 ZN [Zn+2] SMILES ACDLabs 10.04 11381 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11381 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11381 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 11381 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11381 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 . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11381 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11381 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.08mM 13C-15N {PROTEIN;} 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O {;0.05mM} ZnCl2, 1mM IDA ; _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 'zinc finger domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.08 . . mM . . . . 11381 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11381 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11381 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11381 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11381 1 6 ZnCl2 'natural abundance' . . . . . salt 0.05 . . mM . . . . 11381 1 7 IDA 'natural abundance' . . . . . salt 1 . . mM . . . . 11381 1 8 H2O . . . . . . solvent 90 . . % . . . . 11381 1 9 D2O . . . . . . solvent 10 . . % . . . . 11381 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 11381 _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' 120 0.1 mM 11381 1 pH 7.0 0.05 pH 11381 1 pressure 1 0.001 atm 11381 1 temperature 298 0.1 K 11381 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11381 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 11381 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11381 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11381 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20060702 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 11381 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11381 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11381 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, B.A.' . . 11381 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11381 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11381 _Software.ID 4 _Software.Name Kujira _Software.Version 0.9820 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Kobayashi, N.' . . 11381 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11381 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11381 _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, P.' . . 11381 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11381 5 'structure solution' 11381 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11381 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _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 11381 _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 spectrometer_1 Bruker AVANCE . 800 . . . 11381 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 11381 _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 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11381 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11381 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode reference_1 _Chem_shift_reference.Entry_ID 11381 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water (4.784ppm at 298K) and then those of 15N and 13C were calculated based on their gyromagnetic ratios. ; 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 0.0 . indirect 0.251449530 . . . . . . . . . 11381 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11381 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11381 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_chemical_shift_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_1 _Assigned_chem_shift_list.Entry_ID 11381 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 15N-separated NOESY' 1 $sample_1 isotropic 11381 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11381 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 1 $XWINNMR . . 11381 1 2 $NMRPipe . . 11381 1 3 $NMRView . . 11381 1 4 $Kujira . . 11381 1 5 $CYANA . . 11381 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 7 7 GLY HA2 H 1 3.982 0.030 . 2 . . . . 7 GLY HA2 . 11381 1 2 . 1 1 7 7 GLY C C 13 173.950 0.300 . 1 . . . . 7 GLY C . 11381 1 3 . 1 1 7 7 GLY CA C 13 45.410 0.300 . 1 . . . . 7 GLY CA . 11381 1 4 . 1 1 8 8 GLN H H 1 8.130 0.030 . 1 . . . . 8 GLN H . 11381 1 5 . 1 1 8 8 GLN HA H 1 4.342 0.030 . 1 . . . . 8 GLN HA . 11381 1 6 . 1 1 8 8 GLN HB2 H 1 2.075 0.030 . 2 . . . . 8 GLN HB2 . 11381 1 7 . 1 1 8 8 GLN HB3 H 1 1.936 0.030 . 2 . . . . 8 GLN HB3 . 11381 1 8 . 1 1 8 8 GLN HE21 H 1 7.550 0.030 . 2 . . . . 8 GLN HE21 . 11381 1 9 . 1 1 8 8 GLN HE22 H 1 6.879 0.030 . 2 . . . . 8 GLN HE22 . 11381 1 10 . 1 1 8 8 GLN HG2 H 1 2.319 0.030 . 1 . . . . 8 GLN HG2 . 11381 1 11 . 1 1 8 8 GLN HG3 H 1 2.319 0.030 . 1 . . . . 8 GLN HG3 . 11381 1 12 . 1 1 8 8 GLN C C 13 175.577 0.300 . 1 . . . . 8 GLN C . 11381 1 13 . 1 1 8 8 GLN CA C 13 55.682 0.300 . 1 . . . . 8 GLN CA . 11381 1 14 . 1 1 8 8 GLN CB C 13 29.607 0.300 . 1 . . . . 8 GLN CB . 11381 1 15 . 1 1 8 8 GLN CG C 13 33.835 0.300 . 1 . . . . 8 GLN CG . 11381 1 16 . 1 1 8 8 GLN N N 15 119.775 0.300 . 1 . . . . 8 GLN N . 11381 1 17 . 1 1 8 8 GLN NE2 N 15 112.619 0.300 . 1 . . . . 8 GLN NE2 . 11381 1 18 . 1 1 9 9 ARG H H 1 8.371 0.030 . 1 . . . . 9 ARG H . 11381 1 19 . 1 1 9 9 ARG HA H 1 4.274 0.030 . 1 . . . . 9 ARG HA . 11381 1 20 . 1 1 9 9 ARG HB2 H 1 1.719 0.030 . 2 . . . . 9 ARG HB2 . 11381 1 21 . 1 1 9 9 ARG HB3 H 1 1.662 0.030 . 2 . . . . 9 ARG HB3 . 11381 1 22 . 1 1 9 9 ARG HD2 H 1 3.119 0.030 . 1 . . . . 9 ARG HD2 . 11381 1 23 . 1 1 9 9 ARG HD3 H 1 3.119 0.030 . 1 . . . . 9 ARG HD3 . 11381 1 24 . 1 1 9 9 ARG HG2 H 1 1.441 0.030 . 1 . . . . 9 ARG HG2 . 11381 1 25 . 1 1 9 9 ARG HG3 H 1 1.441 0.030 . 1 . . . . 9 ARG HG3 . 11381 1 26 . 1 1 9 9 ARG C C 13 175.168 0.300 . 1 . . . . 9 ARG C . 11381 1 27 . 1 1 9 9 ARG CA C 13 56.053 0.300 . 1 . . . . 9 ARG CA . 11381 1 28 . 1 1 9 9 ARG CB C 13 30.828 0.300 . 1 . . . . 9 ARG CB . 11381 1 29 . 1 1 9 9 ARG CD C 13 43.233 0.300 . 1 . . . . 9 ARG CD . 11381 1 30 . 1 1 9 9 ARG CG C 13 26.877 0.300 . 1 . . . . 9 ARG CG . 11381 1 31 . 1 1 9 9 ARG N N 15 123.270 0.300 . 1 . . . . 9 ARG N . 11381 1 32 . 1 1 10 10 VAL H H 1 7.793 0.030 . 1 . . . . 10 VAL H . 11381 1 33 . 1 1 10 10 VAL HA H 1 4.348 0.030 . 1 . . . . 10 VAL HA . 11381 1 34 . 1 1 10 10 VAL HB H 1 1.895 0.030 . 1 . . . . 10 VAL HB . 11381 1 35 . 1 1 10 10 VAL HG11 H 1 0.776 0.030 . 1 . . . . 10 VAL HG1 . 11381 1 36 . 1 1 10 10 VAL HG12 H 1 0.776 0.030 . 1 . . . . 10 VAL HG1 . 11381 1 37 . 1 1 10 10 VAL HG13 H 1 0.776 0.030 . 1 . . . . 10 VAL HG1 . 11381 1 38 . 1 1 10 10 VAL HG21 H 1 0.740 0.030 . 1 . . . . 10 VAL HG2 . 11381 1 39 . 1 1 10 10 VAL HG22 H 1 0.740 0.030 . 1 . . . . 10 VAL HG2 . 11381 1 40 . 1 1 10 10 VAL HG23 H 1 0.740 0.030 . 1 . . . . 10 VAL HG2 . 11381 1 41 . 1 1 10 10 VAL C C 13 174.570 0.300 . 1 . . . . 10 VAL C . 11381 1 42 . 1 1 10 10 VAL CA C 13 60.695 0.300 . 1 . . . . 10 VAL CA . 11381 1 43 . 1 1 10 10 VAL CB C 13 34.290 0.300 . 1 . . . . 10 VAL CB . 11381 1 44 . 1 1 10 10 VAL CG1 C 13 21.517 0.300 . 2 . . . . 10 VAL CG1 . 11381 1 45 . 1 1 10 10 VAL CG2 C 13 19.606 0.300 . 2 . . . . 10 VAL CG2 . 11381 1 46 . 1 1 10 10 VAL N N 15 117.945 0.300 . 1 . . . . 10 VAL N . 11381 1 47 . 1 1 11 11 TYR H H 1 8.752 0.030 . 1 . . . . 11 TYR H . 11381 1 48 . 1 1 11 11 TYR HA H 1 4.626 0.030 . 1 . . . . 11 TYR HA . 11381 1 49 . 1 1 11 11 TYR HB2 H 1 3.022 0.030 . 2 . . . . 11 TYR HB2 . 11381 1 50 . 1 1 11 11 TYR HB3 H 1 2.746 0.030 . 2 . . . . 11 TYR HB3 . 11381 1 51 . 1 1 11 11 TYR HD1 H 1 6.994 0.030 . 1 . . . . 11 TYR HD1 . 11381 1 52 . 1 1 11 11 TYR HD2 H 1 6.994 0.030 . 1 . . . . 11 TYR HD2 . 11381 1 53 . 1 1 11 11 TYR HE1 H 1 6.784 0.030 . 1 . . . . 11 TYR HE1 . 11381 1 54 . 1 1 11 11 TYR HE2 H 1 6.784 0.030 . 1 . . . . 11 TYR HE2 . 11381 1 55 . 1 1 11 11 TYR C C 13 174.601 0.300 . 1 . . . . 11 TYR C . 11381 1 56 . 1 1 11 11 TYR CA C 13 57.381 0.300 . 1 . . . . 11 TYR CA . 11381 1 57 . 1 1 11 11 TYR CB C 13 39.426 0.300 . 1 . . . . 11 TYR CB . 11381 1 58 . 1 1 11 11 TYR CD1 C 13 133.338 0.300 . 1 . . . . 11 TYR CD1 . 11381 1 59 . 1 1 11 11 TYR CD2 C 13 133.338 0.300 . 1 . . . . 11 TYR CD2 . 11381 1 60 . 1 1 11 11 TYR CE1 C 13 118.000 0.300 . 1 . . . . 11 TYR CE1 . 11381 1 61 . 1 1 11 11 TYR CE2 C 13 118.000 0.300 . 1 . . . . 11 TYR CE2 . 11381 1 62 . 1 1 11 11 TYR N N 15 123.637 0.300 . 1 . . . . 11 TYR N . 11381 1 63 . 1 1 12 12 GLU H H 1 8.764 0.030 . 1 . . . . 12 GLU H . 11381 1 64 . 1 1 12 12 GLU HA H 1 4.919 0.030 . 1 . . . . 12 GLU HA . 11381 1 65 . 1 1 12 12 GLU HB2 H 1 1.795 0.030 . 1 . . . . 12 GLU HB2 . 11381 1 66 . 1 1 12 12 GLU HB3 H 1 1.795 0.030 . 1 . . . . 12 GLU HB3 . 11381 1 67 . 1 1 12 12 GLU HG2 H 1 1.980 0.030 . 2 . . . . 12 GLU HG2 . 11381 1 68 . 1 1 12 12 GLU HG3 H 1 1.924 0.030 . 2 . . . . 12 GLU HG3 . 11381 1 69 . 1 1 12 12 GLU C C 13 175.262 0.300 . 1 . . . . 12 GLU C . 11381 1 70 . 1 1 12 12 GLU CA C 13 54.870 0.300 . 1 . . . . 12 GLU CA . 11381 1 71 . 1 1 12 12 GLU CB C 13 32.975 0.300 . 1 . . . . 12 GLU CB . 11381 1 72 . 1 1 12 12 GLU CG C 13 36.585 0.300 . 1 . . . . 12 GLU CG . 11381 1 73 . 1 1 12 12 GLU N N 15 124.225 0.300 . 1 . . . . 12 GLU N . 11381 1 74 . 1 1 13 13 CYS H H 1 9.200 0.030 . 1 . . . . 13 CYS H . 11381 1 75 . 1 1 13 13 CYS HA H 1 4.635 0.030 . 1 . . . . 13 CYS HA . 11381 1 76 . 1 1 13 13 CYS HB2 H 1 3.369 0.030 . 2 . . . . 13 CYS HB2 . 11381 1 77 . 1 1 13 13 CYS HB3 H 1 2.897 0.030 . 2 . . . . 13 CYS HB3 . 11381 1 78 . 1 1 13 13 CYS C C 13 177.740 0.300 . 1 . . . . 13 CYS C . 11381 1 79 . 1 1 13 13 CYS CA C 13 59.672 0.300 . 1 . . . . 13 CYS CA . 11381 1 80 . 1 1 13 13 CYS CB C 13 29.638 0.300 . 1 . . . . 13 CYS CB . 11381 1 81 . 1 1 13 13 CYS N N 15 127.164 0.300 . 1 . . . . 13 CYS N . 11381 1 82 . 1 1 14 14 GLN H H 1 9.563 0.030 . 1 . . . . 14 GLN H . 11381 1 83 . 1 1 14 14 GLN HA H 1 4.169 0.030 . 1 . . . . 14 GLN HA . 11381 1 84 . 1 1 14 14 GLN HB2 H 1 2.249 0.030 . 2 . . . . 14 GLN HB2 . 11381 1 85 . 1 1 14 14 GLN HB3 H 1 2.163 0.030 . 2 . . . . 14 GLN HB3 . 11381 1 86 . 1 1 14 14 GLN HE21 H 1 7.518 0.030 . 2 . . . . 14 GLN HE21 . 11381 1 87 . 1 1 14 14 GLN HE22 H 1 6.999 0.030 . 2 . . . . 14 GLN HE22 . 11381 1 88 . 1 1 14 14 GLN HG2 H 1 2.530 0.030 . 1 . . . . 14 GLN HG2 . 11381 1 89 . 1 1 14 14 GLN HG3 H 1 2.530 0.030 . 1 . . . . 14 GLN HG3 . 11381 1 90 . 1 1 14 14 GLN C C 13 176.005 0.300 . 1 . . . . 14 GLN C . 11381 1 91 . 1 1 14 14 GLN CA C 13 57.877 0.300 . 1 . . . . 14 GLN CA . 11381 1 92 . 1 1 14 14 GLN CB C 13 28.836 0.300 . 1 . . . . 14 GLN CB . 11381 1 93 . 1 1 14 14 GLN CG C 13 34.260 0.300 . 1 . . . . 14 GLN CG . 11381 1 94 . 1 1 14 14 GLN N N 15 131.507 0.300 . 1 . . . . 14 GLN N . 11381 1 95 . 1 1 14 14 GLN NE2 N 15 113.225 0.300 . 1 . . . . 14 GLN NE2 . 11381 1 96 . 1 1 15 15 GLU H H 1 8.690 0.030 . 1 . . . . 15 GLU H . 11381 1 97 . 1 1 15 15 GLU HA H 1 4.253 0.030 . 1 . . . . 15 GLU HA . 11381 1 98 . 1 1 15 15 GLU HB2 H 1 1.372 0.030 . 2 . . . . 15 GLU HB2 . 11381 1 99 . 1 1 15 15 GLU HB3 H 1 1.287 0.030 . 2 . . . . 15 GLU HB3 . 11381 1 100 . 1 1 15 15 GLU HG2 H 1 1.842 0.030 . 2 . . . . 15 GLU HG2 . 11381 1 101 . 1 1 15 15 GLU HG3 H 1 1.748 0.030 . 2 . . . . 15 GLU HG3 . 11381 1 102 . 1 1 15 15 GLU C C 13 177.249 0.300 . 1 . . . . 15 GLU C . 11381 1 103 . 1 1 15 15 GLU CA C 13 58.063 0.300 . 1 . . . . 15 GLU CA . 11381 1 104 . 1 1 15 15 GLU CB C 13 29.656 0.300 . 1 . . . . 15 GLU CB . 11381 1 105 . 1 1 15 15 GLU CG C 13 35.252 0.300 . 1 . . . . 15 GLU CG . 11381 1 106 . 1 1 15 15 GLU N N 15 120.323 0.300 . 1 . . . . 15 GLU N . 11381 1 107 . 1 1 16 16 CYS H H 1 8.071 0.030 . 1 . . . . 16 CYS H . 11381 1 108 . 1 1 16 16 CYS HA H 1 5.185 0.030 . 1 . . . . 16 CYS HA . 11381 1 109 . 1 1 16 16 CYS HB2 H 1 3.455 0.030 . 2 . . . . 16 CYS HB2 . 11381 1 110 . 1 1 16 16 CYS HB3 H 1 2.829 0.030 . 2 . . . . 16 CYS HB3 . 11381 1 111 . 1 1 16 16 CYS C C 13 176.385 0.300 . 1 . . . . 16 CYS C . 11381 1 112 . 1 1 16 16 CYS CA C 13 58.445 0.300 . 1 . . . . 16 CYS CA . 11381 1 113 . 1 1 16 16 CYS CB C 13 32.624 0.300 . 1 . . . . 16 CYS CB . 11381 1 114 . 1 1 16 16 CYS N N 15 114.992 0.300 . 1 . . . . 16 CYS N . 11381 1 115 . 1 1 17 17 GLY H H 1 8.082 0.030 . 1 . . . . 17 GLY H . 11381 1 116 . 1 1 17 17 GLY HA2 H 1 4.221 0.030 . 2 . . . . 17 GLY HA2 . 11381 1 117 . 1 1 17 17 GLY HA3 H 1 3.887 0.030 . 2 . . . . 17 GLY HA3 . 11381 1 118 . 1 1 17 17 GLY C C 13 173.742 0.300 . 1 . . . . 17 GLY C . 11381 1 119 . 1 1 17 17 GLY CA C 13 46.234 0.300 . 1 . . . . 17 GLY CA . 11381 1 120 . 1 1 17 17 GLY N N 15 113.159 0.300 . 1 . . . . 17 GLY N . 11381 1 121 . 1 1 18 18 LYS H H 1 7.976 0.030 . 1 . . . . 18 LYS H . 11381 1 122 . 1 1 18 18 LYS HA H 1 4.007 0.030 . 1 . . . . 18 LYS HA . 11381 1 123 . 1 1 18 18 LYS HB2 H 1 1.212 0.030 . 2 . . . . 18 LYS HB2 . 11381 1 124 . 1 1 18 18 LYS HB3 H 1 1.450 0.030 . 2 . . . . 18 LYS HB3 . 11381 1 125 . 1 1 18 18 LYS HD2 H 1 1.524 0.030 . 2 . . . . 18 LYS HD2 . 11381 1 126 . 1 1 18 18 LYS HD3 H 1 1.458 0.030 . 2 . . . . 18 LYS HD3 . 11381 1 127 . 1 1 18 18 LYS HE2 H 1 3.003 0.030 . 2 . . . . 18 LYS HE2 . 11381 1 128 . 1 1 18 18 LYS HE3 H 1 2.919 0.030 . 2 . . . . 18 LYS HE3 . 11381 1 129 . 1 1 18 18 LYS HG2 H 1 1.105 0.030 . 2 . . . . 18 LYS HG2 . 11381 1 130 . 1 1 18 18 LYS HG3 H 1 1.403 0.030 . 2 . . . . 18 LYS HG3 . 11381 1 131 . 1 1 18 18 LYS C C 13 174.417 0.300 . 1 . . . . 18 LYS C . 11381 1 132 . 1 1 18 18 LYS CA C 13 58.141 0.300 . 1 . . . . 18 LYS CA . 11381 1 133 . 1 1 18 18 LYS CB C 13 33.540 0.300 . 1 . . . . 18 LYS CB . 11381 1 134 . 1 1 18 18 LYS CD C 13 29.267 0.300 . 1 . . . . 18 LYS CD . 11381 1 135 . 1 1 18 18 LYS CE C 13 42.219 0.300 . 1 . . . . 18 LYS CE . 11381 1 136 . 1 1 18 18 LYS CG C 13 26.149 0.300 . 1 . . . . 18 LYS CG . 11381 1 137 . 1 1 18 18 LYS N N 15 123.158 0.300 . 1 . . . . 18 LYS N . 11381 1 138 . 1 1 19 19 SER H H 1 7.901 0.030 . 1 . . . . 19 SER H . 11381 1 139 . 1 1 19 19 SER HA H 1 5.203 0.030 . 1 . . . . 19 SER HA . 11381 1 140 . 1 1 19 19 SER HB2 H 1 3.582 0.030 . 1 . . . . 19 SER HB2 . 11381 1 141 . 1 1 19 19 SER HB3 H 1 3.582 0.030 . 1 . . . . 19 SER HB3 . 11381 1 142 . 1 1 19 19 SER C C 13 173.173 0.300 . 1 . . . . 19 SER C . 11381 1 143 . 1 1 19 19 SER CA C 13 56.883 0.300 . 1 . . . . 19 SER CA . 11381 1 144 . 1 1 19 19 SER CB C 13 65.956 0.300 . 1 . . . . 19 SER CB . 11381 1 145 . 1 1 19 19 SER N N 15 115.953 0.300 . 1 . . . . 19 SER N . 11381 1 146 . 1 1 20 20 PHE H H 1 8.780 0.030 . 1 . . . . 20 PHE H . 11381 1 147 . 1 1 20 20 PHE HA H 1 4.781 0.030 . 1 . . . . 20 PHE HA . 11381 1 148 . 1 1 20 20 PHE HB2 H 1 2.729 0.030 . 2 . . . . 20 PHE HB2 . 11381 1 149 . 1 1 20 20 PHE HB3 H 1 3.426 0.030 . 2 . . . . 20 PHE HB3 . 11381 1 150 . 1 1 20 20 PHE HD1 H 1 7.271 0.030 . 1 . . . . 20 PHE HD1 . 11381 1 151 . 1 1 20 20 PHE HD2 H 1 7.271 0.030 . 1 . . . . 20 PHE HD2 . 11381 1 152 . 1 1 20 20 PHE HE1 H 1 6.879 0.030 . 1 . . . . 20 PHE HE1 . 11381 1 153 . 1 1 20 20 PHE HE2 H 1 6.879 0.030 . 1 . . . . 20 PHE HE2 . 11381 1 154 . 1 1 20 20 PHE HZ H 1 6.392 0.030 . 1 . . . . 20 PHE HZ . 11381 1 155 . 1 1 20 20 PHE C C 13 175.351 0.300 . 1 . . . . 20 PHE C . 11381 1 156 . 1 1 20 20 PHE CA C 13 57.161 0.300 . 1 . . . . 20 PHE CA . 11381 1 157 . 1 1 20 20 PHE CB C 13 43.887 0.300 . 1 . . . . 20 PHE CB . 11381 1 158 . 1 1 20 20 PHE CD1 C 13 132.506 0.300 . 1 . . . . 20 PHE CD1 . 11381 1 159 . 1 1 20 20 PHE CD2 C 13 132.506 0.300 . 1 . . . . 20 PHE CD2 . 11381 1 160 . 1 1 20 20 PHE CE1 C 13 130.678 0.300 . 1 . . . . 20 PHE CE1 . 11381 1 161 . 1 1 20 20 PHE CE2 C 13 130.678 0.300 . 1 . . . . 20 PHE CE2 . 11381 1 162 . 1 1 20 20 PHE CZ C 13 128.811 0.300 . 1 . . . . 20 PHE CZ . 11381 1 163 . 1 1 20 20 PHE N N 15 119.075 0.300 . 1 . . . . 20 PHE N . 11381 1 164 . 1 1 21 21 ARG HA H 1 4.658 0.030 . 1 . . . . 21 ARG HA . 11381 1 165 . 1 1 21 21 ARG HB2 H 1 1.943 0.030 . 2 . . . . 21 ARG HB2 . 11381 1 166 . 1 1 21 21 ARG HB3 H 1 2.138 0.030 . 2 . . . . 21 ARG HB3 . 11381 1 167 . 1 1 21 21 ARG HD2 H 1 3.280 0.030 . 1 . . . . 21 ARG HD2 . 11381 1 168 . 1 1 21 21 ARG HD3 H 1 3.280 0.030 . 1 . . . . 21 ARG HD3 . 11381 1 169 . 1 1 21 21 ARG HG2 H 1 1.854 0.030 . 2 . . . . 21 ARG HG2 . 11381 1 170 . 1 1 21 21 ARG HG3 H 1 1.750 0.030 . 2 . . . . 21 ARG HG3 . 11381 1 171 . 1 1 21 21 ARG C C 13 175.938 0.300 . 1 . . . . 21 ARG C . 11381 1 172 . 1 1 21 21 ARG CA C 13 57.087 0.300 . 1 . . . . 21 ARG CA . 11381 1 173 . 1 1 21 21 ARG CB C 13 30.999 0.300 . 1 . . . . 21 ARG CB . 11381 1 174 . 1 1 21 21 ARG CD C 13 43.165 0.300 . 1 . . . . 21 ARG CD . 11381 1 175 . 1 1 21 21 ARG CG C 13 27.925 0.300 . 1 . . . . 21 ARG CG . 11381 1 176 . 1 1 22 22 GLN H H 1 7.544 0.030 . 1 . . . . 22 GLN H . 11381 1 177 . 1 1 22 22 GLN HA H 1 4.749 0.030 . 1 . . . . 22 GLN HA . 11381 1 178 . 1 1 22 22 GLN HB2 H 1 2.055 0.030 . 2 . . . . 22 GLN HB2 . 11381 1 179 . 1 1 22 22 GLN HB3 H 1 2.230 0.030 . 2 . . . . 22 GLN HB3 . 11381 1 180 . 1 1 22 22 GLN HE21 H 1 6.952 0.030 . 2 . . . . 22 GLN HE21 . 11381 1 181 . 1 1 22 22 GLN HE22 H 1 7.575 0.030 . 2 . . . . 22 GLN HE22 . 11381 1 182 . 1 1 22 22 GLN HG2 H 1 2.433 0.030 . 1 . . . . 22 GLN HG2 . 11381 1 183 . 1 1 22 22 GLN HG3 H 1 2.433 0.030 . 1 . . . . 22 GLN HG3 . 11381 1 184 . 1 1 22 22 GLN C C 13 175.829 0.300 . 1 . . . . 22 GLN C . 11381 1 185 . 1 1 22 22 GLN CA C 13 54.080 0.300 . 1 . . . . 22 GLN CA . 11381 1 186 . 1 1 22 22 GLN CB C 13 31.335 0.300 . 1 . . . . 22 GLN CB . 11381 1 187 . 1 1 22 22 GLN CG C 13 33.750 0.300 . 1 . . . . 22 GLN CG . 11381 1 188 . 1 1 22 22 GLN N N 15 114.301 0.300 . 1 . . . . 22 GLN N . 11381 1 189 . 1 1 22 22 GLN NE2 N 15 112.315 0.300 . 1 . . . . 22 GLN NE2 . 11381 1 190 . 1 1 23 23 LYS H H 1 8.563 0.030 . 1 . . . . 23 LYS H . 11381 1 191 . 1 1 23 23 LYS HA H 1 3.012 0.030 . 1 . . . . 23 LYS HA . 11381 1 192 . 1 1 23 23 LYS HB2 H 1 1.453 0.030 . 2 . . . . 23 LYS HB2 . 11381 1 193 . 1 1 23 23 LYS HB3 H 1 1.040 0.030 . 2 . . . . 23 LYS HB3 . 11381 1 194 . 1 1 23 23 LYS HD2 H 1 1.576 0.030 . 2 . . . . 23 LYS HD2 . 11381 1 195 . 1 1 23 23 LYS HD3 H 1 1.464 0.030 . 2 . . . . 23 LYS HD3 . 11381 1 196 . 1 1 23 23 LYS HE2 H 1 2.878 0.030 . 1 . . . . 23 LYS HE2 . 11381 1 197 . 1 1 23 23 LYS HE3 H 1 2.878 0.030 . 1 . . . . 23 LYS HE3 . 11381 1 198 . 1 1 23 23 LYS HG2 H 1 1.179 0.030 . 2 . . . . 23 LYS HG2 . 11381 1 199 . 1 1 23 23 LYS HG3 H 1 1.009 0.030 . 2 . . . . 23 LYS HG3 . 11381 1 200 . 1 1 23 23 LYS C C 13 178.561 0.300 . 1 . . . . 23 LYS C . 11381 1 201 . 1 1 23 23 LYS CA C 13 59.252 0.300 . 1 . . . . 23 LYS CA . 11381 1 202 . 1 1 23 23 LYS CB C 13 31.724 0.300 . 1 . . . . 23 LYS CB . 11381 1 203 . 1 1 23 23 LYS CD C 13 28.816 0.300 . 1 . . . . 23 LYS CD . 11381 1 204 . 1 1 23 23 LYS CE C 13 42.224 0.300 . 1 . . . . 23 LYS CE . 11381 1 205 . 1 1 23 23 LYS CG C 13 24.746 0.300 . 1 . . . . 23 LYS CG . 11381 1 206 . 1 1 23 23 LYS N N 15 126.738 0.300 . 1 . . . . 23 LYS N . 11381 1 207 . 1 1 24 24 GLY HA2 H 1 3.736 0.030 . 2 . . . . 24 GLY HA2 . 11381 1 208 . 1 1 24 24 GLY HA3 H 1 3.830 0.030 . 2 . . . . 24 GLY HA3 . 11381 1 209 . 1 1 24 24 GLY C C 13 176.660 0.300 . 1 . . . . 24 GLY C . 11381 1 210 . 1 1 24 24 GLY CA C 13 46.899 0.300 . 1 . . . . 24 GLY CA . 11381 1 211 . 1 1 25 25 SER H H 1 7.026 0.030 . 1 . . . . 25 SER H . 11381 1 212 . 1 1 25 25 SER HA H 1 4.191 0.030 . 1 . . . . 25 SER HA . 11381 1 213 . 1 1 25 25 SER HB2 H 1 4.002 0.030 . 2 . . . . 25 SER HB2 . 11381 1 214 . 1 1 25 25 SER HB3 H 1 3.922 0.030 . 2 . . . . 25 SER HB3 . 11381 1 215 . 1 1 25 25 SER C C 13 176.137 0.300 . 1 . . . . 25 SER C . 11381 1 216 . 1 1 25 25 SER CA C 13 60.933 0.300 . 1 . . . . 25 SER CA . 11381 1 217 . 1 1 25 25 SER CB C 13 62.547 0.300 . 1 . . . . 25 SER CB . 11381 1 218 . 1 1 25 25 SER N N 15 115.603 0.300 . 1 . . . . 25 SER N . 11381 1 219 . 1 1 26 26 LEU H H 1 6.991 0.030 . 1 . . . . 26 LEU H . 11381 1 220 . 1 1 26 26 LEU HA H 1 3.316 0.030 . 1 . . . . 26 LEU HA . 11381 1 221 . 1 1 26 26 LEU HB2 H 1 2.075 0.030 . 2 . . . . 26 LEU HB2 . 11381 1 222 . 1 1 26 26 LEU HB3 H 1 1.221 0.030 . 2 . . . . 26 LEU HB3 . 11381 1 223 . 1 1 26 26 LEU HD11 H 1 0.992 0.030 . 1 . . . . 26 LEU HD1 . 11381 1 224 . 1 1 26 26 LEU HD12 H 1 0.992 0.030 . 1 . . . . 26 LEU HD1 . 11381 1 225 . 1 1 26 26 LEU HD13 H 1 0.992 0.030 . 1 . . . . 26 LEU HD1 . 11381 1 226 . 1 1 26 26 LEU HD21 H 1 1.062 0.030 . 1 . . . . 26 LEU HD2 . 11381 1 227 . 1 1 26 26 LEU HD22 H 1 1.062 0.030 . 1 . . . . 26 LEU HD2 . 11381 1 228 . 1 1 26 26 LEU HD23 H 1 1.062 0.030 . 1 . . . . 26 LEU HD2 . 11381 1 229 . 1 1 26 26 LEU HG H 1 1.585 0.030 . 1 . . . . 26 LEU HG . 11381 1 230 . 1 1 26 26 LEU C C 13 177.359 0.300 . 1 . . . . 26 LEU C . 11381 1 231 . 1 1 26 26 LEU CA C 13 57.938 0.300 . 1 . . . . 26 LEU CA . 11381 1 232 . 1 1 26 26 LEU CB C 13 39.670 0.300 . 1 . . . . 26 LEU CB . 11381 1 233 . 1 1 26 26 LEU CD1 C 13 26.906 0.300 . 2 . . . . 26 LEU CD1 . 11381 1 234 . 1 1 26 26 LEU CD2 C 13 22.840 0.300 . 2 . . . . 26 LEU CD2 . 11381 1 235 . 1 1 26 26 LEU CG C 13 27.463 0.300 . 1 . . . . 26 LEU CG . 11381 1 236 . 1 1 26 26 LEU N N 15 124.572 0.300 . 1 . . . . 26 LEU N . 11381 1 237 . 1 1 27 27 THR H H 1 8.325 0.030 . 1 . . . . 27 THR H . 11381 1 238 . 1 1 27 27 THR HA H 1 3.952 0.030 . 1 . . . . 27 THR HA . 11381 1 239 . 1 1 27 27 THR HB H 1 4.084 0.030 . 1 . . . . 27 THR HB . 11381 1 240 . 1 1 27 27 THR HG21 H 1 1.200 0.030 . 1 . . . . 27 THR HG2 . 11381 1 241 . 1 1 27 27 THR HG22 H 1 1.200 0.030 . 1 . . . . 27 THR HG2 . 11381 1 242 . 1 1 27 27 THR HG23 H 1 1.200 0.030 . 1 . . . . 27 THR HG2 . 11381 1 243 . 1 1 27 27 THR C C 13 176.766 0.300 . 1 . . . . 27 THR C . 11381 1 244 . 1 1 27 27 THR CA C 13 66.393 0.300 . 1 . . . . 27 THR CA . 11381 1 245 . 1 1 27 27 THR CB C 13 68.558 0.300 . 1 . . . . 27 THR CB . 11381 1 246 . 1 1 27 27 THR CG2 C 13 22.176 0.300 . 1 . . . . 27 THR CG2 . 11381 1 247 . 1 1 27 27 THR N N 15 116.148 0.300 . 1 . . . . 27 THR N . 11381 1 248 . 1 1 28 28 LEU H H 1 7.338 0.030 . 1 . . . . 28 LEU H . 11381 1 249 . 1 1 28 28 LEU HA H 1 4.001 0.030 . 1 . . . . 28 LEU HA . 11381 1 250 . 1 1 28 28 LEU HB2 H 1 1.545 0.030 . 2 . . . . 28 LEU HB2 . 11381 1 251 . 1 1 28 28 LEU HB3 H 1 1.654 0.030 . 2 . . . . 28 LEU HB3 . 11381 1 252 . 1 1 28 28 LEU HD11 H 1 0.872 0.030 . 1 . . . . 28 LEU HD1 . 11381 1 253 . 1 1 28 28 LEU HD12 H 1 0.872 0.030 . 1 . . . . 28 LEU HD1 . 11381 1 254 . 1 1 28 28 LEU HD13 H 1 0.872 0.030 . 1 . . . . 28 LEU HD1 . 11381 1 255 . 1 1 28 28 LEU HD21 H 1 0.842 0.030 . 1 . . . . 28 LEU HD2 . 11381 1 256 . 1 1 28 28 LEU HD22 H 1 0.842 0.030 . 1 . . . . 28 LEU HD2 . 11381 1 257 . 1 1 28 28 LEU HD23 H 1 0.842 0.030 . 1 . . . . 28 LEU HD2 . 11381 1 258 . 1 1 28 28 LEU HG H 1 1.661 0.030 . 1 . . . . 28 LEU HG . 11381 1 259 . 1 1 28 28 LEU C C 13 179.433 0.300 . 1 . . . . 28 LEU C . 11381 1 260 . 1 1 28 28 LEU CA C 13 57.888 0.300 . 1 . . . . 28 LEU CA . 11381 1 261 . 1 1 28 28 LEU CB C 13 42.023 0.300 . 1 . . . . 28 LEU CB . 11381 1 262 . 1 1 28 28 LEU CD1 C 13 24.681 0.300 . 2 . . . . 28 LEU CD1 . 11381 1 263 . 1 1 28 28 LEU CD2 C 13 23.420 0.300 . 2 . . . . 28 LEU CD2 . 11381 1 264 . 1 1 28 28 LEU CG C 13 26.982 0.300 . 1 . . . . 28 LEU CG . 11381 1 265 . 1 1 28 28 LEU N N 15 119.463 0.300 . 1 . . . . 28 LEU N . 11381 1 266 . 1 1 29 29 HIS H H 1 7.496 0.030 . 1 . . . . 29 HIS H . 11381 1 267 . 1 1 29 29 HIS HA H 1 4.168 0.030 . 1 . . . . 29 HIS HA . 11381 1 268 . 1 1 29 29 HIS HB2 H 1 2.953 0.030 . 2 . . . . 29 HIS HB2 . 11381 1 269 . 1 1 29 29 HIS HB3 H 1 3.240 0.030 . 2 . . . . 29 HIS HB3 . 11381 1 270 . 1 1 29 29 HIS HD2 H 1 7.017 0.030 . 1 . . . . 29 HIS HD2 . 11381 1 271 . 1 1 29 29 HIS HE1 H 1 8.032 0.030 . 1 . . . . 29 HIS HE1 . 11381 1 272 . 1 1 29 29 HIS C C 13 176.236 0.300 . 1 . . . . 29 HIS C . 11381 1 273 . 1 1 29 29 HIS CA C 13 59.409 0.300 . 1 . . . . 29 HIS CA . 11381 1 274 . 1 1 29 29 HIS CB C 13 28.730 0.300 . 1 . . . . 29 HIS CB . 11381 1 275 . 1 1 29 29 HIS CD2 C 13 127.394 0.300 . 1 . . . . 29 HIS CD2 . 11381 1 276 . 1 1 29 29 HIS CE1 C 13 139.553 0.300 . 1 . . . . 29 HIS CE1 . 11381 1 277 . 1 1 29 29 HIS N N 15 119.747 0.300 . 1 . . . . 29 HIS N . 11381 1 278 . 1 1 30 30 GLU H H 1 8.575 0.030 . 1 . . . . 30 GLU H . 11381 1 279 . 1 1 30 30 GLU HA H 1 3.697 0.030 . 1 . . . . 30 GLU HA . 11381 1 280 . 1 1 30 30 GLU HB2 H 1 2.299 0.030 . 2 . . . . 30 GLU HB2 . 11381 1 281 . 1 1 30 30 GLU HB3 H 1 2.157 0.030 . 2 . . . . 30 GLU HB3 . 11381 1 282 . 1 1 30 30 GLU HG2 H 1 2.747 0.030 . 2 . . . . 30 GLU HG2 . 11381 1 283 . 1 1 30 30 GLU HG3 H 1 2.638 0.030 . 2 . . . . 30 GLU HG3 . 11381 1 284 . 1 1 30 30 GLU C C 13 178.027 0.300 . 1 . . . . 30 GLU C . 11381 1 285 . 1 1 30 30 GLU CA C 13 59.892 0.300 . 1 . . . . 30 GLU CA . 11381 1 286 . 1 1 30 30 GLU CB C 13 29.902 0.300 . 1 . . . . 30 GLU CB . 11381 1 287 . 1 1 30 30 GLU CG C 13 37.830 0.300 . 1 . . . . 30 GLU CG . 11381 1 288 . 1 1 30 30 GLU N N 15 116.256 0.300 . 1 . . . . 30 GLU N . 11381 1 289 . 1 1 31 31 ARG H H 1 7.082 0.030 . 1 . . . . 31 ARG H . 11381 1 290 . 1 1 31 31 ARG HA H 1 4.141 0.030 . 1 . . . . 31 ARG HA . 11381 1 291 . 1 1 31 31 ARG HB2 H 1 1.897 0.030 . 2 . . . . 31 ARG HB2 . 11381 1 292 . 1 1 31 31 ARG HB3 H 1 1.808 0.030 . 2 . . . . 31 ARG HB3 . 11381 1 293 . 1 1 31 31 ARG HD2 H 1 3.202 0.030 . 1 . . . . 31 ARG HD2 . 11381 1 294 . 1 1 31 31 ARG HD3 H 1 3.202 0.030 . 1 . . . . 31 ARG HD3 . 11381 1 295 . 1 1 31 31 ARG HG2 H 1 1.723 0.030 . 2 . . . . 31 ARG HG2 . 11381 1 296 . 1 1 31 31 ARG HG3 H 1 1.887 0.030 . 2 . . . . 31 ARG HG3 . 11381 1 297 . 1 1 31 31 ARG C C 13 178.665 0.300 . 1 . . . . 31 ARG C . 11381 1 298 . 1 1 31 31 ARG CA C 13 58.263 0.300 . 1 . . . . 31 ARG CA . 11381 1 299 . 1 1 31 31 ARG CB C 13 30.174 0.300 . 1 . . . . 31 ARG CB . 11381 1 300 . 1 1 31 31 ARG CD C 13 43.622 0.300 . 1 . . . . 31 ARG CD . 11381 1 301 . 1 1 31 31 ARG CG C 13 27.215 0.300 . 1 . . . . 31 ARG CG . 11381 1 302 . 1 1 31 31 ARG N N 15 116.796 0.300 . 1 . . . . 31 ARG N . 11381 1 303 . 1 1 32 32 ILE H H 1 7.903 0.030 . 1 . . . . 32 ILE H . 11381 1 304 . 1 1 32 32 ILE HA H 1 3.976 0.030 . 1 . . . . 32 ILE HA . 11381 1 305 . 1 1 32 32 ILE HB H 1 1.691 0.030 . 1 . . . . 32 ILE HB . 11381 1 306 . 1 1 32 32 ILE HD11 H 1 0.702 0.030 . 1 . . . . 32 ILE HD1 . 11381 1 307 . 1 1 32 32 ILE HD12 H 1 0.702 0.030 . 1 . . . . 32 ILE HD1 . 11381 1 308 . 1 1 32 32 ILE HD13 H 1 0.702 0.030 . 1 . . . . 32 ILE HD1 . 11381 1 309 . 1 1 32 32 ILE HG12 H 1 0.935 0.030 . 2 . . . . 32 ILE HG12 . 11381 1 310 . 1 1 32 32 ILE HG13 H 1 0.709 0.030 . 2 . . . . 32 ILE HG13 . 11381 1 311 . 1 1 32 32 ILE HG21 H 1 0.579 0.030 . 1 . . . . 32 ILE HG2 . 11381 1 312 . 1 1 32 32 ILE HG22 H 1 0.579 0.030 . 1 . . . . 32 ILE HG2 . 11381 1 313 . 1 1 32 32 ILE HG23 H 1 0.579 0.030 . 1 . . . . 32 ILE HG2 . 11381 1 314 . 1 1 32 32 ILE C C 13 177.295 0.300 . 1 . . . . 32 ILE C . 11381 1 315 . 1 1 32 32 ILE CA C 13 63.085 0.300 . 1 . . . . 32 ILE CA . 11381 1 316 . 1 1 32 32 ILE CB C 13 37.708 0.300 . 1 . . . . 32 ILE CB . 11381 1 317 . 1 1 32 32 ILE CD1 C 13 14.463 0.300 . 1 . . . . 32 ILE CD1 . 11381 1 318 . 1 1 32 32 ILE CG1 C 13 26.573 0.300 . 1 . . . . 32 ILE CG1 . 11381 1 319 . 1 1 32 32 ILE CG2 C 13 16.469 0.300 . 1 . . . . 32 ILE CG2 . 11381 1 320 . 1 1 32 32 ILE N N 15 116.261 0.300 . 1 . . . . 32 ILE N . 11381 1 321 . 1 1 33 33 HIS H H 1 7.235 0.030 . 1 . . . . 33 HIS H . 11381 1 322 . 1 1 33 33 HIS HA H 1 4.859 0.030 . 1 . . . . 33 HIS HA . 11381 1 323 . 1 1 33 33 HIS HB2 H 1 3.366 0.030 . 2 . . . . 33 HIS HB2 . 11381 1 324 . 1 1 33 33 HIS HB3 H 1 3.260 0.030 . 2 . . . . 33 HIS HB3 . 11381 1 325 . 1 1 33 33 HIS HD2 H 1 6.789 0.030 . 1 . . . . 33 HIS HD2 . 11381 1 326 . 1 1 33 33 HIS HE1 H 1 8.070 0.030 . 1 . . . . 33 HIS HE1 . 11381 1 327 . 1 1 33 33 HIS C C 13 175.527 0.300 . 1 . . . . 33 HIS C . 11381 1 328 . 1 1 33 33 HIS CA C 13 55.184 0.300 . 1 . . . . 33 HIS CA . 11381 1 329 . 1 1 33 33 HIS CB C 13 28.588 0.300 . 1 . . . . 33 HIS CB . 11381 1 330 . 1 1 33 33 HIS CD2 C 13 127.882 0.300 . 1 . . . . 33 HIS CD2 . 11381 1 331 . 1 1 33 33 HIS CE1 C 13 140.037 0.300 . 1 . . . . 33 HIS CE1 . 11381 1 332 . 1 1 33 33 HIS N N 15 117.759 0.300 . 1 . . . . 33 HIS N . 11381 1 333 . 1 1 34 34 THR H H 1 7.759 0.030 . 1 . . . . 34 THR H . 11381 1 334 . 1 1 34 34 THR HA H 1 4.391 0.030 . 1 . . . . 34 THR HA . 11381 1 335 . 1 1 34 34 THR HB H 1 4.329 0.030 . 1 . . . . 34 THR HB . 11381 1 336 . 1 1 34 34 THR HG21 H 1 1.256 0.030 . 1 . . . . 34 THR HG2 . 11381 1 337 . 1 1 34 34 THR HG22 H 1 1.256 0.030 . 1 . . . . 34 THR HG2 . 11381 1 338 . 1 1 34 34 THR HG23 H 1 1.256 0.030 . 1 . . . . 34 THR HG2 . 11381 1 339 . 1 1 34 34 THR C C 13 175.382 0.300 . 1 . . . . 34 THR C . 11381 1 340 . 1 1 34 34 THR CA C 13 62.376 0.300 . 1 . . . . 34 THR CA . 11381 1 341 . 1 1 34 34 THR CB C 13 69.950 0.300 . 1 . . . . 34 THR CB . 11381 1 342 . 1 1 34 34 THR CG2 C 13 21.585 0.300 . 1 . . . . 34 THR CG2 . 11381 1 343 . 1 1 34 34 THR N N 15 111.730 0.300 . 1 . . . . 34 THR N . 11381 1 344 . 1 1 35 35 GLY H H 1 8.308 0.030 . 1 . . . . 35 GLY H . 11381 1 345 . 1 1 35 35 GLY HA2 H 1 4.152 0.030 . 2 . . . . 35 GLY HA2 . 11381 1 346 . 1 1 35 35 GLY HA3 H 1 4.098 0.030 . 2 . . . . 35 GLY HA3 . 11381 1 347 . 1 1 35 35 GLY C C 13 171.702 0.300 . 1 . . . . 35 GLY C . 11381 1 348 . 1 1 35 35 GLY CA C 13 44.729 0.300 . 1 . . . . 35 GLY CA . 11381 1 349 . 1 1 35 35 GLY N N 15 110.799 0.300 . 1 . . . . 35 GLY N . 11381 1 350 . 1 1 38 38 PRO HA H 1 4.484 0.030 . 1 . . . . 38 PRO HA . 11381 1 351 . 1 1 38 38 PRO HB2 H 1 2.300 0.030 . 2 . . . . 38 PRO HB2 . 11381 1 352 . 1 1 38 38 PRO HB3 H 1 1.986 0.030 . 2 . . . . 38 PRO HB3 . 11381 1 353 . 1 1 38 38 PRO HD2 H 1 3.634 0.030 . 1 . . . . 38 PRO HD2 . 11381 1 354 . 1 1 38 38 PRO HD3 H 1 3.634 0.030 . 1 . . . . 38 PRO HD3 . 11381 1 355 . 1 1 38 38 PRO HG2 H 1 2.024 0.030 . 1 . . . . 38 PRO HG2 . 11381 1 356 . 1 1 38 38 PRO HG3 H 1 2.024 0.030 . 1 . . . . 38 PRO HG3 . 11381 1 357 . 1 1 38 38 PRO C C 13 177.346 0.300 . 1 . . . . 38 PRO C . 11381 1 358 . 1 1 38 38 PRO CA C 13 63.272 0.300 . 1 . . . . 38 PRO CA . 11381 1 359 . 1 1 38 38 PRO CB C 13 32.229 0.300 . 1 . . . . 38 PRO CB . 11381 1 360 . 1 1 38 38 PRO CD C 13 49.810 0.300 . 1 . . . . 38 PRO CD . 11381 1 361 . 1 1 38 38 PRO CG C 13 27.194 0.300 . 1 . . . . 38 PRO CG . 11381 1 362 . 1 1 39 39 SER H H 1 8.517 0.030 . 1 . . . . 39 SER H . 11381 1 363 . 1 1 39 39 SER HA H 1 4.531 0.030 . 1 . . . . 39 SER HA . 11381 1 364 . 1 1 39 39 SER HB2 H 1 3.877 0.030 . 2 . . . . 39 SER HB2 . 11381 1 365 . 1 1 39 39 SER HB3 H 1 3.918 0.030 . 2 . . . . 39 SER HB3 . 11381 1 366 . 1 1 39 39 SER C C 13 174.631 0.300 . 1 . . . . 39 SER C . 11381 1 367 . 1 1 39 39 SER CA C 13 58.410 0.300 . 1 . . . . 39 SER CA . 11381 1 368 . 1 1 39 39 SER CB C 13 63.988 0.300 . 1 . . . . 39 SER CB . 11381 1 369 . 1 1 39 39 SER N N 15 116.389 0.300 . 1 . . . . 39 SER N . 11381 1 stop_ save_