data_10157 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10157 _Entry.Title ; Solution structure of the C2H2 type zinc finger (region 626-654) of human B-cell lymphoma 6 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-12-19 _Entry.Accession_date 2007-12-20 _Entry.Last_release_date 2009-02-20 _Entry.Original_release_date 2009-02-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _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 N. Tochio . . . 10157 2 T. Tomizawa . . . 10157 3 H. Abe . . . 10157 4 K. Saito . . . 10157 5 H. Li . . . 10157 6 M. Sato . . . 10157 7 S. Koshiba . . . 10157 8 N. Kobayashi . . . 10157 9 T. Kigawa . . . 10157 10 S. Yokoyama . . . 10157 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 'Protein 3000 Project' 'Protein Research Group, RIKEN Genomic Sciences Center' 'RIKEN GSC' 10157 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10157 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 149 10157 '15N chemical shifts' 31 10157 '1H chemical shifts' 223 10157 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 . . 2009-02-20 2007-12-19 original author . 10157 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2EOS 'BMRB Entry Tracking System' 10157 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10157 _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 C2H2 type zinc finger (region 626-654) of human B-cell lymphoma 6 protein ; _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 N. Tochio . . . 10157 1 2 T. Tomizawa . . . 10157 1 3 H. Abe . . . 10157 1 4 K. Saito . . . 10157 1 5 H. Li . . . 10157 1 6 M. Sato . . . 10157 1 7 S. Koshiba . . . 10157 1 8 N. Kobayashi . . . 10157 1 9 T. Kigawa . . . 10157 1 10 S. Yokoyama . . . 10157 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10157 _Assembly.ID 1 _Assembly.Name 'B-cell lymphoma 6 protein' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions 1 _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 'B-cell lymphoma 6 protein' 1 $entity_1 . . yes native no no . . . 10157 1 2 'ZINC ION' 2 $ZN . . no native no no . . . 10157 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 'B-cell lymphoma 6 protein' 1 CYS 14 14 SG . 2 'ZINC ION' 2 ZN 1 1 ZN 1 'B-cell lymphoma 6 protein' 14 CYS SG 2 . . . ZN 10157 1 2 coordination single . 1 'B-cell lymphoma 6 protein' 1 CYS 17 17 SG . 2 'ZINC ION' 2 ZN 1 1 ZN 1 'B-cell lymphoma 6 protein' 17 CYS SG 2 . . . ZN 10157 1 3 coordination single . 1 'B-cell lymphoma 6 protein' 1 HIS 30 30 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN 1 'B-cell lymphoma 6 protein' 30 HIS NE2 2 . . . ZN 10157 1 4 coordination single . 1 'B-cell lymphoma 6 protein' 1 HIS 34 34 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN 1 'B-cell lymphoma 6 protein' 34 HIS NE2 2 . . . ZN 10157 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 30 30 HE2 . 30 HIS HE2 10157 1 . . 1 1 HIS 34 34 HE2 . 34 HIS HE2 10157 1 . . 1 1 CYS 14 14 HG . 14 CYS HG 10157 1 . . 1 1 CYS 17 17 HG . 17 CYS HG 10157 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 . PDB 2EOS . . . . . . 10157 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 10157 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'zf-C2H2 domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGGEKPYPCEICGTR FRHLQTLKSHLRIHTGSGPS SG ; _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 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bond' _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 2EOS . "Solution Structure Of The C2h2 Type Zinc Finger (Region 626- 654) Of Human B-Cell Lymphoma 6 Protein" . . . . . 100.00 42 100.00 100.00 6.39e-20 . . . . 10157 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'zf-C2H2 domain' . 10157 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 . 10157 1 2 . SER . 10157 1 3 . SER . 10157 1 4 . GLY . 10157 1 5 . SER . 10157 1 6 . SER . 10157 1 7 . GLY . 10157 1 8 . GLY . 10157 1 9 . GLU . 10157 1 10 . LYS . 10157 1 11 . PRO . 10157 1 12 . TYR . 10157 1 13 . PRO . 10157 1 14 . CYS . 10157 1 15 . GLU . 10157 1 16 . ILE . 10157 1 17 . CYS . 10157 1 18 . GLY . 10157 1 19 . THR . 10157 1 20 . ARG . 10157 1 21 . PHE . 10157 1 22 . ARG . 10157 1 23 . HIS . 10157 1 24 . LEU . 10157 1 25 . GLN . 10157 1 26 . THR . 10157 1 27 . LEU . 10157 1 28 . LYS . 10157 1 29 . SER . 10157 1 30 . HIS . 10157 1 31 . LEU . 10157 1 32 . ARG . 10157 1 33 . ILE . 10157 1 34 . HIS . 10157 1 35 . THR . 10157 1 36 . GLY . 10157 1 37 . SER . 10157 1 38 . GLY . 10157 1 39 . PRO . 10157 1 40 . SER . 10157 1 41 . SER . 10157 1 42 . GLY . 10157 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 10157 1 . SER 2 2 10157 1 . SER 3 3 10157 1 . GLY 4 4 10157 1 . SER 5 5 10157 1 . SER 6 6 10157 1 . GLY 7 7 10157 1 . GLY 8 8 10157 1 . GLU 9 9 10157 1 . LYS 10 10 10157 1 . PRO 11 11 10157 1 . TYR 12 12 10157 1 . PRO 13 13 10157 1 . CYS 14 14 10157 1 . GLU 15 15 10157 1 . ILE 16 16 10157 1 . CYS 17 17 10157 1 . GLY 18 18 10157 1 . THR 19 19 10157 1 . ARG 20 20 10157 1 . PHE 21 21 10157 1 . ARG 22 22 10157 1 . HIS 23 23 10157 1 . LEU 24 24 10157 1 . GLN 25 25 10157 1 . THR 26 26 10157 1 . LEU 27 27 10157 1 . LYS 28 28 10157 1 . SER 29 29 10157 1 . HIS 30 30 10157 1 . LEU 31 31 10157 1 . ARG 32 32 10157 1 . ILE 33 33 10157 1 . HIS 34 34 10157 1 . THR 35 35 10157 1 . GLY 36 36 10157 1 . SER 37 37 10157 1 . GLY 38 38 10157 1 . PRO 39 39 10157 1 . SER 40 40 10157 1 . SER 41 41 10157 1 . GLY 42 42 10157 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 10157 _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 . _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 . _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 . 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 10157 _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 . . . . . . . . . . . . . . . . . . . . . 10157 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 10157 _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' . . . . . . . . . . . . . . . . . . . plasmid . . P070115-03 . . . . . . 10157 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 10157 _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 . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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 Wed Dec 20 05:48:03 2006 ; _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 10157 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 10157 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 10157 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 10157 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(+2) cation' 'SYSTEMATIC NAME' OpenEye/Lexichem 1.4 10157 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 . . . . . . . . . . . . . . . 10157 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10157 _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 'zf-C2H2 domain' '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.0 . . mM 0.1 . . . 10157 1 2 d-Tris-HCl . . . . . . buffer 20 . . mM . . . . 10157 1 3 NaCl . . . . . . salt 100 . . mM . . . . 10157 1 4 ZnCl2 . . . . . . salt 0.05 . . mM . . . . 10157 1 5 IDA . . . . . . salt 1 . . mM . . . . 10157 1 6 d-DTT . . . . . . salt 1 . . mM . . . . 10157 1 7 NaN3 . . . . . . salt 0.02 . . % . . . . 10157 1 8 H2O . . . . . . solvent 90 . . % . . . . 10157 1 9 D2O . . . . . . solvent 10 . . % . . . . 10157 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 10157 _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 10157 1 pH 7.0 0.05 pH 10157 1 pressure 1 0.001 atm 10157 1 temperature 296 0.1 K 10157 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 10157 _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 . . 10157 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 10157 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 10157 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20030801 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 10157 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10157 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 10157 _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.' . . 10157 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10157 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 10157 _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.' . . 10157 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10157 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 10157 _Software.ID 5 _Software.Name CYANA _Software.Version 2.0.17 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 10157 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 10157 5 'structure solution' 10157 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 10157 _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 10157 _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 . . . 10157 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 10157 _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 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10157 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10157 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 10157 _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 . . . . . . . . . 10157 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 10157 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10157 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 10157 _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 13C-separated NOESY' 1 $sample_1 isotropic 10157 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 10157 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 CA C 13 45.530 0.300 . 1 . . . . 7 GLY CA . 10157 1 2 . 1 1 7 7 GLY HA3 H 1 3.930 0.030 . 1 . . . . 7 GLY HA3 . 10157 1 3 . 1 1 7 7 GLY C C 13 174.617 0.300 . 1 . . . . 7 GLY C . 10157 1 4 . 1 1 7 7 GLY HA2 H 1 3.930 0.030 . 1 . . . . 7 GLY HA2 . 10157 1 5 . 1 1 8 8 GLY N N 15 108.339 0.300 . 1 . . . . 8 GLY N . 10157 1 6 . 1 1 8 8 GLY H H 1 8.199 0.030 . 1 . . . . 8 GLY H . 10157 1 7 . 1 1 8 8 GLY CA C 13 45.038 0.300 . 1 . . . . 8 GLY CA . 10157 1 8 . 1 1 8 8 GLY HA3 H 1 3.917 0.030 . 1 . . . . 8 GLY HA3 . 10157 1 9 . 1 1 8 8 GLY C C 13 174.079 0.300 . 1 . . . . 8 GLY C . 10157 1 10 . 1 1 8 8 GLY HA2 H 1 3.917 0.030 . 1 . . . . 8 GLY HA2 . 10157 1 11 . 1 1 9 9 GLU N N 15 120.351 0.300 . 1 . . . . 9 GLU N . 10157 1 12 . 1 1 9 9 GLU H H 1 8.357 0.030 . 1 . . . . 9 GLU H . 10157 1 13 . 1 1 9 9 GLU CA C 13 57.060 0.300 . 1 . . . . 9 GLU CA . 10157 1 14 . 1 1 9 9 GLU HA H 1 4.129 0.030 . 1 . . . . 9 GLU HA . 10157 1 15 . 1 1 9 9 GLU CB C 13 30.173 0.300 . 1 . . . . 9 GLU CB . 10157 1 16 . 1 1 9 9 GLU CG C 13 36.259 0.300 . 1 . . . . 9 GLU CG . 10157 1 17 . 1 1 9 9 GLU HG3 H 1 2.204 0.030 . 2 . . . . 9 GLU HG3 . 10157 1 18 . 1 1 9 9 GLU C C 13 176.341 0.300 . 1 . . . . 9 GLU C . 10157 1 19 . 1 1 9 9 GLU HB2 H 1 1.927 0.030 . 2 . . . . 9 GLU HB2 . 10157 1 20 . 1 1 9 9 GLU HG2 H 1 2.241 0.030 . 2 . . . . 9 GLU HG2 . 10157 1 21 . 1 1 10 10 LYS N N 15 121.224 0.300 . 1 . . . . 10 LYS N . 10157 1 22 . 1 1 10 10 LYS H H 1 8.294 0.030 . 1 . . . . 10 LYS H . 10157 1 23 . 1 1 10 10 LYS CA C 13 53.746 0.300 . 1 . . . . 10 LYS CA . 10157 1 24 . 1 1 10 10 LYS HA H 1 4.434 0.030 . 1 . . . . 10 LYS HA . 10157 1 25 . 1 1 10 10 LYS CB C 13 33.720 0.300 . 1 . . . . 10 LYS CB . 10157 1 26 . 1 1 10 10 LYS HB3 H 1 1.163 0.030 . 2 . . . . 10 LYS HB3 . 10157 1 27 . 1 1 10 10 LYS CG C 13 25.320 0.300 . 1 . . . . 10 LYS CG . 10157 1 28 . 1 1 10 10 LYS HG3 H 1 1.315 0.030 . 2 . . . . 10 LYS HG3 . 10157 1 29 . 1 1 10 10 LYS CD C 13 29.780 0.300 . 1 . . . . 10 LYS CD . 10157 1 30 . 1 1 10 10 LYS HD3 H 1 1.428 0.030 . 2 . . . . 10 LYS HD3 . 10157 1 31 . 1 1 10 10 LYS CE C 13 42.314 0.300 . 1 . . . . 10 LYS CE . 10157 1 32 . 1 1 10 10 LYS HE3 H 1 2.883 0.030 . 1 . . . . 10 LYS HE3 . 10157 1 33 . 1 1 10 10 LYS C C 13 174.180 0.300 . 1 . . . . 10 LYS C . 10157 1 34 . 1 1 10 10 LYS HB2 H 1 1.564 0.030 . 2 . . . . 10 LYS HB2 . 10157 1 35 . 1 1 10 10 LYS HD2 H 1 1.488 0.030 . 2 . . . . 10 LYS HD2 . 10157 1 36 . 1 1 10 10 LYS HE2 H 1 2.883 0.030 . 1 . . . . 10 LYS HE2 . 10157 1 37 . 1 1 10 10 LYS HG2 H 1 1.007 0.030 . 2 . . . . 10 LYS HG2 . 10157 1 38 . 1 1 11 11 PRO CA C 13 63.617 0.300 . 1 . . . . 11 PRO CA . 10157 1 39 . 1 1 11 11 PRO HA H 1 4.269 0.030 . 1 . . . . 11 PRO HA . 10157 1 40 . 1 1 11 11 PRO CB C 13 32.493 0.300 . 1 . . . . 11 PRO CB . 10157 1 41 . 1 1 11 11 PRO HB3 H 1 0.964 0.030 . 2 . . . . 11 PRO HB3 . 10157 1 42 . 1 1 11 11 PRO CG C 13 26.496 0.300 . 1 . . . . 11 PRO CG . 10157 1 43 . 1 1 11 11 PRO HG3 H 1 1.523 0.030 . 2 . . . . 11 PRO HG3 . 10157 1 44 . 1 1 11 11 PRO CD C 13 50.685 0.300 . 1 . . . . 11 PRO CD . 10157 1 45 . 1 1 11 11 PRO HD3 H 1 3.642 0.030 . 2 . . . . 11 PRO HD3 . 10157 1 46 . 1 1 11 11 PRO C C 13 176.062 0.300 . 1 . . . . 11 PRO C . 10157 1 47 . 1 1 11 11 PRO HB2 H 1 1.987 0.030 . 2 . . . . 11 PRO HB2 . 10157 1 48 . 1 1 11 11 PRO HD2 H 1 3.706 0.030 . 2 . . . . 11 PRO HD2 . 10157 1 49 . 1 1 11 11 PRO HG2 H 1 1.696 0.030 . 2 . . . . 11 PRO HG2 . 10157 1 50 . 1 1 12 12 TYR N N 15 116.760 0.300 . 1 . . . . 12 TYR N . 10157 1 51 . 1 1 12 12 TYR H H 1 7.803 0.030 . 1 . . . . 12 TYR H . 10157 1 52 . 1 1 12 12 TYR CA C 13 55.382 0.300 . 1 . . . . 12 TYR CA . 10157 1 53 . 1 1 12 12 TYR HA H 1 5.090 0.030 . 1 . . . . 12 TYR HA . 10157 1 54 . 1 1 12 12 TYR CB C 13 39.070 0.300 . 1 . . . . 12 TYR CB . 10157 1 55 . 1 1 12 12 TYR HB3 H 1 2.826 0.030 . 2 . . . . 12 TYR HB3 . 10157 1 56 . 1 1 12 12 TYR CD1 C 13 133.655 0.300 . 1 . . . . 12 TYR CD1 . 10157 1 57 . 1 1 12 12 TYR HD1 H 1 6.995 0.030 . 1 . . . . 12 TYR HD1 . 10157 1 58 . 1 1 12 12 TYR CD2 C 13 133.655 0.300 . 1 . . . . 12 TYR CD2 . 10157 1 59 . 1 1 12 12 TYR HD2 H 1 6.995 0.030 . 1 . . . . 12 TYR HD2 . 10157 1 60 . 1 1 12 12 TYR CE1 C 13 118.308 0.300 . 1 . . . . 12 TYR CE1 . 10157 1 61 . 1 1 12 12 TYR HE1 H 1 6.914 0.030 . 1 . . . . 12 TYR HE1 . 10157 1 62 . 1 1 12 12 TYR CE2 C 13 118.308 0.300 . 1 . . . . 12 TYR CE2 . 10157 1 63 . 1 1 12 12 TYR HE2 H 1 6.914 0.030 . 1 . . . . 12 TYR HE2 . 10157 1 64 . 1 1 12 12 TYR C C 13 173.946 0.300 . 1 . . . . 12 TYR C . 10157 1 65 . 1 1 12 12 TYR HB2 H 1 2.979 0.030 . 2 . . . . 12 TYR HB2 . 10157 1 66 . 1 1 13 13 PRO CA C 13 61.323 0.300 . 1 . . . . 13 PRO CA . 10157 1 67 . 1 1 13 13 PRO HA H 1 4.946 0.030 . 1 . . . . 13 PRO HA . 10157 1 68 . 1 1 13 13 PRO CB C 13 32.343 0.300 . 1 . . . . 13 PRO CB . 10157 1 69 . 1 1 13 13 PRO HB3 H 1 1.746 0.030 . 2 . . . . 13 PRO HB3 . 10157 1 70 . 1 1 13 13 PRO CG C 13 26.435 0.300 . 1 . . . . 13 PRO CG . 10157 1 71 . 1 1 13 13 PRO HG3 H 1 1.950 0.030 . 2 . . . . 13 PRO HG3 . 10157 1 72 . 1 1 13 13 PRO CD C 13 50.985 0.300 . 1 . . . . 13 PRO CD . 10157 1 73 . 1 1 13 13 PRO HD3 H 1 3.889 0.030 . 2 . . . . 13 PRO HD3 . 10157 1 74 . 1 1 13 13 PRO C C 13 175.848 0.300 . 1 . . . . 13 PRO C . 10157 1 75 . 1 1 13 13 PRO HB2 H 1 1.874 0.030 . 2 . . . . 13 PRO HB2 . 10157 1 76 . 1 1 13 13 PRO HD2 H 1 3.978 0.030 . 2 . . . . 13 PRO HD2 . 10157 1 77 . 1 1 13 13 PRO HG2 H 1 2.213 0.030 . 2 . . . . 13 PRO HG2 . 10157 1 78 . 1 1 14 14 CYS N N 15 122.803 0.300 . 1 . . . . 14 CYS N . 10157 1 79 . 1 1 14 14 CYS H H 1 8.973 0.030 . 1 . . . . 14 CYS H . 10157 1 80 . 1 1 14 14 CYS CA C 13 59.241 0.300 . 1 . . . . 14 CYS CA . 10157 1 81 . 1 1 14 14 CYS HA H 1 4.702 0.030 . 1 . . . . 14 CYS HA . 10157 1 82 . 1 1 14 14 CYS CB C 13 29.646 0.300 . 1 . . . . 14 CYS CB . 10157 1 83 . 1 1 14 14 CYS HB3 H 1 2.848 0.030 . 2 . . . . 14 CYS HB3 . 10157 1 84 . 1 1 14 14 CYS C C 13 178.137 0.300 . 1 . . . . 14 CYS C . 10157 1 85 . 1 1 14 14 CYS HB2 H 1 3.361 0.030 . 2 . . . . 14 CYS HB2 . 10157 1 86 . 1 1 15 15 GLU N N 15 132.218 0.300 . 1 . . . . 15 GLU N . 10157 1 87 . 1 1 15 15 GLU H H 1 9.723 0.030 . 1 . . . . 15 GLU H . 10157 1 88 . 1 1 15 15 GLU CA C 13 58.506 0.300 . 1 . . . . 15 GLU CA . 10157 1 89 . 1 1 15 15 GLU HA H 1 4.186 0.030 . 1 . . . . 15 GLU HA . 10157 1 90 . 1 1 15 15 GLU CB C 13 29.648 0.300 . 1 . . . . 15 GLU CB . 10157 1 91 . 1 1 15 15 GLU HB3 H 1 2.085 0.030 . 2 . . . . 15 GLU HB3 . 10157 1 92 . 1 1 15 15 GLU CG C 13 36.367 0.300 . 1 . . . . 15 GLU CG . 10157 1 93 . 1 1 15 15 GLU HG3 H 1 2.361 0.030 . 1 . . . . 15 GLU HG3 . 10157 1 94 . 1 1 15 15 GLU C C 13 176.120 0.300 . 1 . . . . 15 GLU C . 10157 1 95 . 1 1 15 15 GLU HB2 H 1 2.188 0.030 . 2 . . . . 15 GLU HB2 . 10157 1 96 . 1 1 15 15 GLU HG2 H 1 2.361 0.030 . 1 . . . . 15 GLU HG2 . 10157 1 97 . 1 1 16 16 ILE N N 15 121.803 0.300 . 1 . . . . 16 ILE N . 10157 1 98 . 1 1 16 16 ILE H H 1 8.900 0.030 . 1 . . . . 16 ILE H . 10157 1 99 . 1 1 16 16 ILE CA C 13 63.455 0.300 . 1 . . . . 16 ILE CA . 10157 1 100 . 1 1 16 16 ILE HA H 1 3.890 0.030 . 1 . . . . 16 ILE HA . 10157 1 101 . 1 1 16 16 ILE CB C 13 38.217 0.300 . 1 . . . . 16 ILE CB . 10157 1 102 . 1 1 16 16 ILE HB H 1 1.155 0.030 . 1 . . . . 16 ILE HB . 10157 1 103 . 1 1 16 16 ILE CG1 C 13 28.270 0.300 . 1 . . . . 16 ILE CG1 . 10157 1 104 . 1 1 16 16 ILE HG13 H 1 1.085 0.030 . 2 . . . . 16 ILE HG13 . 10157 1 105 . 1 1 16 16 ILE CG2 C 13 16.414 0.300 . 1 . . . . 16 ILE CG2 . 10157 1 106 . 1 1 16 16 ILE HG21 H 1 0.289 0.030 . 1 . . . . 16 ILE HG2 . 10157 1 107 . 1 1 16 16 ILE HG22 H 1 0.289 0.030 . 1 . . . . 16 ILE HG2 . 10157 1 108 . 1 1 16 16 ILE HG23 H 1 0.289 0.030 . 1 . . . . 16 ILE HG2 . 10157 1 109 . 1 1 16 16 ILE CD1 C 13 12.270 0.300 . 1 . . . . 16 ILE CD1 . 10157 1 110 . 1 1 16 16 ILE HD11 H 1 0.710 0.030 . 1 . . . . 16 ILE HD1 . 10157 1 111 . 1 1 16 16 ILE HD12 H 1 0.710 0.030 . 1 . . . . 16 ILE HD1 . 10157 1 112 . 1 1 16 16 ILE HD13 H 1 0.710 0.030 . 1 . . . . 16 ILE HD1 . 10157 1 113 . 1 1 16 16 ILE C C 13 177.134 0.300 . 1 . . . . 16 ILE C . 10157 1 114 . 1 1 16 16 ILE HG12 H 1 1.358 0.030 . 2 . . . . 16 ILE HG12 . 10157 1 115 . 1 1 17 17 CYS N N 15 117.174 0.300 . 1 . . . . 17 CYS N . 10157 1 116 . 1 1 17 17 CYS H H 1 8.560 0.030 . 1 . . . . 17 CYS H . 10157 1 117 . 1 1 17 17 CYS CA C 13 58.390 0.300 . 1 . . . . 17 CYS CA . 10157 1 118 . 1 1 17 17 CYS HA H 1 5.177 0.030 . 1 . . . . 17 CYS HA . 10157 1 119 . 1 1 17 17 CYS CB C 13 32.618 0.300 . 1 . . . . 17 CYS CB . 10157 1 120 . 1 1 17 17 CYS HB3 H 1 2.867 0.030 . 2 . . . . 17 CYS HB3 . 10157 1 121 . 1 1 17 17 CYS C C 13 176.615 0.300 . 1 . . . . 17 CYS C . 10157 1 122 . 1 1 17 17 CYS HB2 H 1 3.540 0.030 . 2 . . . . 17 CYS HB2 . 10157 1 123 . 1 1 18 18 GLY N N 15 113.492 0.300 . 1 . . . . 18 GLY N . 10157 1 124 . 1 1 18 18 GLY H H 1 8.159 0.030 . 1 . . . . 18 GLY H . 10157 1 125 . 1 1 18 18 GLY CA C 13 46.223 0.300 . 1 . . . . 18 GLY CA . 10157 1 126 . 1 1 18 18 GLY HA3 H 1 4.282 0.030 . 2 . . . . 18 GLY HA3 . 10157 1 127 . 1 1 18 18 GLY C C 13 174.098 0.300 . 1 . . . . 18 GLY C . 10157 1 128 . 1 1 18 18 GLY HA2 H 1 3.827 0.030 . 2 . . . . 18 GLY HA2 . 10157 1 129 . 1 1 19 19 THR N N 15 120.008 0.300 . 1 . . . . 19 THR N . 10157 1 130 . 1 1 19 19 THR H H 1 7.989 0.030 . 1 . . . . 19 THR H . 10157 1 131 . 1 1 19 19 THR CA C 13 64.755 0.300 . 1 . . . . 19 THR CA . 10157 1 132 . 1 1 19 19 THR HA H 1 3.921 0.030 . 1 . . . . 19 THR HA . 10157 1 133 . 1 1 19 19 THR CB C 13 68.607 0.300 . 1 . . . . 19 THR CB . 10157 1 134 . 1 1 19 19 THR HB H 1 3.562 0.030 . 1 . . . . 19 THR HB . 10157 1 135 . 1 1 19 19 THR CG2 C 13 22.313 0.300 . 1 . . . . 19 THR CG2 . 10157 1 136 . 1 1 19 19 THR HG21 H 1 0.669 0.030 . 1 . . . . 19 THR HG2 . 10157 1 137 . 1 1 19 19 THR HG22 H 1 0.669 0.030 . 1 . . . . 19 THR HG2 . 10157 1 138 . 1 1 19 19 THR HG23 H 1 0.669 0.030 . 1 . . . . 19 THR HG2 . 10157 1 139 . 1 1 19 19 THR C C 13 171.898 0.300 . 1 . . . . 19 THR C . 10157 1 140 . 1 1 20 20 ARG N N 15 123.158 0.300 . 1 . . . . 20 ARG N . 10157 1 141 . 1 1 20 20 ARG H H 1 8.057 0.030 . 1 . . . . 20 ARG H . 10157 1 142 . 1 1 20 20 ARG CA C 13 55.128 0.300 . 1 . . . . 20 ARG CA . 10157 1 143 . 1 1 20 20 ARG HA H 1 4.787 0.030 . 1 . . . . 20 ARG HA . 10157 1 144 . 1 1 20 20 ARG CB C 13 33.459 0.300 . 1 . . . . 20 ARG CB . 10157 1 145 . 1 1 20 20 ARG HB3 H 1 1.387 0.030 . 2 . . . . 20 ARG HB3 . 10157 1 146 . 1 1 20 20 ARG CG C 13 29.189 0.300 . 1 . . . . 20 ARG CG . 10157 1 147 . 1 1 20 20 ARG HG3 H 1 1.082 0.030 . 2 . . . . 20 ARG HG3 . 10157 1 148 . 1 1 20 20 ARG CD C 13 43.244 0.300 . 1 . . . . 20 ARG CD . 10157 1 149 . 1 1 20 20 ARG HD3 H 1 3.113 0.030 . 2 . . . . 20 ARG HD3 . 10157 1 150 . 1 1 20 20 ARG C C 13 174.806 0.300 . 1 . . . . 20 ARG C . 10157 1 151 . 1 1 20 20 ARG HB2 H 1 1.661 0.030 . 2 . . . . 20 ARG HB2 . 10157 1 152 . 1 1 20 20 ARG HD2 H 1 3.283 0.030 . 2 . . . . 20 ARG HD2 . 10157 1 153 . 1 1 20 20 ARG HG2 H 1 1.724 0.030 . 2 . . . . 20 ARG HG2 . 10157 1 154 . 1 1 21 21 PHE N N 15 117.358 0.300 . 1 . . . . 21 PHE N . 10157 1 155 . 1 1 21 21 PHE H H 1 8.245 0.030 . 1 . . . . 21 PHE H . 10157 1 156 . 1 1 21 21 PHE CA C 13 57.360 0.300 . 1 . . . . 21 PHE CA . 10157 1 157 . 1 1 21 21 PHE HA H 1 4.729 0.030 . 1 . . . . 21 PHE HA . 10157 1 158 . 1 1 21 21 PHE CB C 13 42.955 0.300 . 1 . . . . 21 PHE CB . 10157 1 159 . 1 1 21 21 PHE HB3 H 1 2.835 0.030 . 2 . . . . 21 PHE HB3 . 10157 1 160 . 1 1 21 21 PHE CD1 C 13 132.489 0.300 . 1 . . . . 21 PHE CD1 . 10157 1 161 . 1 1 21 21 PHE HD1 H 1 7.355 0.030 . 1 . . . . 21 PHE HD1 . 10157 1 162 . 1 1 21 21 PHE CD2 C 13 132.489 0.300 . 1 . . . . 21 PHE CD2 . 10157 1 163 . 1 1 21 21 PHE HD2 H 1 7.355 0.030 . 1 . . . . 21 PHE HD2 . 10157 1 164 . 1 1 21 21 PHE CE1 C 13 130.568 0.300 . 1 . . . . 21 PHE CE1 . 10157 1 165 . 1 1 21 21 PHE HE1 H 1 6.791 0.030 . 1 . . . . 21 PHE HE1 . 10157 1 166 . 1 1 21 21 PHE CE2 C 13 130.568 0.300 . 1 . . . . 21 PHE CE2 . 10157 1 167 . 1 1 21 21 PHE HE2 H 1 6.791 0.030 . 1 . . . . 21 PHE HE2 . 10157 1 168 . 1 1 21 21 PHE CZ C 13 129.169 0.300 . 1 . . . . 21 PHE CZ . 10157 1 169 . 1 1 21 21 PHE HZ H 1 6.154 0.030 . 1 . . . . 21 PHE HZ . 10157 1 170 . 1 1 21 21 PHE C C 13 175.256 0.300 . 1 . . . . 21 PHE C . 10157 1 171 . 1 1 21 21 PHE HB2 H 1 3.410 0.030 . 2 . . . . 21 PHE HB2 . 10157 1 172 . 1 1 22 22 ARG N N 15 120.836 0.300 . 1 . . . . 22 ARG N . 10157 1 173 . 1 1 22 22 ARG H H 1 9.201 0.030 . 1 . . . . 22 ARG H . 10157 1 174 . 1 1 22 22 ARG CA C 13 58.190 0.300 . 1 . . . . 22 ARG CA . 10157 1 175 . 1 1 22 22 ARG HA H 1 4.325 0.030 . 1 . . . . 22 ARG HA . 10157 1 176 . 1 1 22 22 ARG CB C 13 31.236 0.300 . 1 . . . . 22 ARG CB . 10157 1 177 . 1 1 22 22 ARG HB3 H 1 1.705 0.030 . 2 . . . . 22 ARG HB3 . 10157 1 178 . 1 1 22 22 ARG CG C 13 27.939 0.300 . 1 . . . . 22 ARG CG . 10157 1 179 . 1 1 22 22 ARG HG3 H 1 1.437 0.030 . 2 . . . . 22 ARG HG3 . 10157 1 180 . 1 1 22 22 ARG CD C 13 43.382 0.300 . 1 . . . . 22 ARG CD . 10157 1 181 . 1 1 22 22 ARG HD3 H 1 3.222 0.030 . 1 . . . . 22 ARG HD3 . 10157 1 182 . 1 1 22 22 ARG C C 13 174.935 0.300 . 1 . . . . 22 ARG C . 10157 1 183 . 1 1 22 22 ARG HB2 H 1 1.782 0.030 . 2 . . . . 22 ARG HB2 . 10157 1 184 . 1 1 22 22 ARG HD2 H 1 3.222 0.030 . 1 . . . . 22 ARG HD2 . 10157 1 185 . 1 1 22 22 ARG HG2 H 1 1.552 0.030 . 2 . . . . 22 ARG HG2 . 10157 1 186 . 1 1 23 23 HIS N N 15 113.110 0.300 . 1 . . . . 23 HIS N . 10157 1 187 . 1 1 23 23 HIS H H 1 7.454 0.030 . 1 . . . . 23 HIS H . 10157 1 188 . 1 1 23 23 HIS CA C 13 54.696 0.300 . 1 . . . . 23 HIS CA . 10157 1 189 . 1 1 23 23 HIS HA H 1 5.127 0.030 . 1 . . . . 23 HIS HA . 10157 1 190 . 1 1 23 23 HIS CB C 13 33.623 0.300 . 1 . . . . 23 HIS CB . 10157 1 191 . 1 1 23 23 HIS HB3 H 1 3.089 0.030 . 2 . . . . 23 HIS HB3 . 10157 1 192 . 1 1 23 23 HIS CD2 C 13 120.077 0.300 . 1 . . . . 23 HIS CD2 . 10157 1 193 . 1 1 23 23 HIS HD2 H 1 7.219 0.030 . 1 . . . . 23 HIS HD2 . 10157 1 194 . 1 1 23 23 HIS CE1 C 13 138.451 0.300 . 1 . . . . 23 HIS CE1 . 10157 1 195 . 1 1 23 23 HIS HE1 H 1 7.827 0.030 . 1 . . . . 23 HIS HE1 . 10157 1 196 . 1 1 23 23 HIS C C 13 175.530 0.300 . 1 . . . . 23 HIS C . 10157 1 197 . 1 1 23 23 HIS HB2 H 1 3.332 0.030 . 2 . . . . 23 HIS HB2 . 10157 1 198 . 1 1 24 24 LEU N N 15 127.638 0.300 . 1 . . . . 24 LEU N . 10157 1 199 . 1 1 24 24 LEU H H 1 8.521 0.030 . 1 . . . . 24 LEU H . 10157 1 200 . 1 1 24 24 LEU CA C 13 57.706 0.300 . 1 . . . . 24 LEU CA . 10157 1 201 . 1 1 24 24 LEU HA H 1 3.365 0.030 . 1 . . . . 24 LEU HA . 10157 1 202 . 1 1 24 24 LEU CB C 13 41.255 0.300 . 1 . . . . 24 LEU CB . 10157 1 203 . 1 1 24 24 LEU HB3 H 1 0.943 0.030 . 2 . . . . 24 LEU HB3 . 10157 1 204 . 1 1 24 24 LEU CG C 13 26.795 0.300 . 1 . . . . 24 LEU CG . 10157 1 205 . 1 1 24 24 LEU HG H 1 1.097 0.030 . 1 . . . . 24 LEU HG . 10157 1 206 . 1 1 24 24 LEU CD1 C 13 24.985 0.300 . 2 . . . . 24 LEU CD1 . 10157 1 207 . 1 1 24 24 LEU HD11 H 1 0.728 0.030 . 1 . . . . 24 LEU HD1 . 10157 1 208 . 1 1 24 24 LEU HD12 H 1 0.728 0.030 . 1 . . . . 24 LEU HD1 . 10157 1 209 . 1 1 24 24 LEU HD13 H 1 0.728 0.030 . 1 . . . . 24 LEU HD1 . 10157 1 210 . 1 1 24 24 LEU CD2 C 13 23.341 0.300 . 2 . . . . 24 LEU CD2 . 10157 1 211 . 1 1 24 24 LEU HD21 H 1 0.790 0.030 . 1 . . . . 24 LEU HD2 . 10157 1 212 . 1 1 24 24 LEU HD22 H 1 0.790 0.030 . 1 . . . . 24 LEU HD2 . 10157 1 213 . 1 1 24 24 LEU HD23 H 1 0.790 0.030 . 1 . . . . 24 LEU HD2 . 10157 1 214 . 1 1 24 24 LEU C C 13 178.985 0.300 . 1 . . . . 24 LEU C . 10157 1 215 . 1 1 24 24 LEU HB2 H 1 1.394 0.030 . 2 . . . . 24 LEU HB2 . 10157 1 216 . 1 1 25 25 GLN N N 15 116.917 0.300 . 1 . . . . 25 GLN N . 10157 1 217 . 1 1 25 25 GLN H H 1 9.292 0.030 . 1 . . . . 25 GLN H . 10157 1 218 . 1 1 25 25 GLN CA C 13 59.059 0.300 . 1 . . . . 25 GLN CA . 10157 1 219 . 1 1 25 25 GLN HA H 1 3.908 0.030 . 1 . . . . 25 GLN HA . 10157 1 220 . 1 1 25 25 GLN CB C 13 27.816 0.300 . 1 . . . . 25 GLN CB . 10157 1 221 . 1 1 25 25 GLN HB3 H 1 1.988 0.030 . 2 . . . . 25 GLN HB3 . 10157 1 222 . 1 1 25 25 GLN CG C 13 33.617 0.300 . 1 . . . . 25 GLN CG . 10157 1 223 . 1 1 25 25 GLN HG3 H 1 2.416 0.030 . 1 . . . . 25 GLN HG3 . 10157 1 224 . 1 1 25 25 GLN NE2 N 15 112.583 0.300 . 1 . . . . 25 GLN NE2 . 10157 1 225 . 1 1 25 25 GLN HE21 H 1 7.467 0.030 . 2 . . . . 25 GLN HE21 . 10157 1 226 . 1 1 25 25 GLN HE22 H 1 6.886 0.030 . 2 . . . . 25 GLN HE22 . 10157 1 227 . 1 1 25 25 GLN C C 13 177.986 0.300 . 1 . . . . 25 GLN C . 10157 1 228 . 1 1 25 25 GLN HB2 H 1 2.076 0.030 . 2 . . . . 25 GLN HB2 . 10157 1 229 . 1 1 25 25 GLN HG2 H 1 2.416 0.030 . 1 . . . . 25 GLN HG2 . 10157 1 230 . 1 1 26 26 THR N N 15 114.926 0.300 . 1 . . . . 26 THR N . 10157 1 231 . 1 1 26 26 THR H H 1 7.057 0.030 . 1 . . . . 26 THR H . 10157 1 232 . 1 1 26 26 THR CA C 13 64.923 0.300 . 1 . . . . 26 THR CA . 10157 1 233 . 1 1 26 26 THR HA H 1 3.955 0.030 . 1 . . . . 26 THR HA . 10157 1 234 . 1 1 26 26 THR CB C 13 67.976 0.300 . 1 . . . . 26 THR CB . 10157 1 235 . 1 1 26 26 THR HB H 1 4.277 0.030 . 1 . . . . 26 THR HB . 10157 1 236 . 1 1 26 26 THR CG2 C 13 24.518 0.300 . 1 . . . . 26 THR CG2 . 10157 1 237 . 1 1 26 26 THR HG21 H 1 1.392 0.030 . 1 . . . . 26 THR HG2 . 10157 1 238 . 1 1 26 26 THR HG22 H 1 1.392 0.030 . 1 . . . . 26 THR HG2 . 10157 1 239 . 1 1 26 26 THR HG23 H 1 1.392 0.030 . 1 . . . . 26 THR HG2 . 10157 1 240 . 1 1 26 26 THR C C 13 176.674 0.300 . 1 . . . . 26 THR C . 10157 1 241 . 1 1 27 27 LEU N N 15 123.660 0.300 . 1 . . . . 27 LEU N . 10157 1 242 . 1 1 27 27 LEU H H 1 7.152 0.030 . 1 . . . . 27 LEU H . 10157 1 243 . 1 1 27 27 LEU CA C 13 58.092 0.300 . 1 . . . . 27 LEU CA . 10157 1 244 . 1 1 27 27 LEU HA H 1 3.244 0.030 . 1 . . . . 27 LEU HA . 10157 1 245 . 1 1 27 27 LEU CB C 13 39.898 0.300 . 1 . . . . 27 LEU CB . 10157 1 246 . 1 1 27 27 LEU HB3 H 1 2.029 0.030 . 2 . . . . 27 LEU HB3 . 10157 1 247 . 1 1 27 27 LEU CG C 13 28.058 0.300 . 1 . . . . 27 LEU CG . 10157 1 248 . 1 1 27 27 LEU HG H 1 1.500 0.030 . 1 . . . . 27 LEU HG . 10157 1 249 . 1 1 27 27 LEU CD1 C 13 22.570 0.300 . 2 . . . . 27 LEU CD1 . 10157 1 250 . 1 1 27 27 LEU HD11 H 1 1.071 0.030 . 1 . . . . 27 LEU HD1 . 10157 1 251 . 1 1 27 27 LEU HD12 H 1 1.071 0.030 . 1 . . . . 27 LEU HD1 . 10157 1 252 . 1 1 27 27 LEU HD13 H 1 1.071 0.030 . 1 . . . . 27 LEU HD1 . 10157 1 253 . 1 1 27 27 LEU CD2 C 13 26.373 0.300 . 2 . . . . 27 LEU CD2 . 10157 1 254 . 1 1 27 27 LEU HD21 H 1 0.987 0.030 . 1 . . . . 27 LEU HD2 . 10157 1 255 . 1 1 27 27 LEU HD22 H 1 0.987 0.030 . 1 . . . . 27 LEU HD2 . 10157 1 256 . 1 1 27 27 LEU HD23 H 1 0.987 0.030 . 1 . . . . 27 LEU HD2 . 10157 1 257 . 1 1 27 27 LEU C C 13 177.543 0.300 . 1 . . . . 27 LEU C . 10157 1 258 . 1 1 27 27 LEU HB2 H 1 1.367 0.030 . 2 . . . . 27 LEU HB2 . 10157 1 259 . 1 1 28 28 LYS N N 15 117.443 0.300 . 1 . . . . 28 LYS N . 10157 1 260 . 1 1 28 28 LYS H H 1 8.333 0.030 . 1 . . . . 28 LYS H . 10157 1 261 . 1 1 28 28 LYS CA C 13 60.192 0.300 . 1 . . . . 28 LYS CA . 10157 1 262 . 1 1 28 28 LYS HA H 1 3.846 0.030 . 1 . . . . 28 LYS HA . 10157 1 263 . 1 1 28 28 LYS CB C 13 31.791 0.300 . 1 . . . . 28 LYS CB . 10157 1 264 . 1 1 28 28 LYS HB3 H 1 1.817 0.030 . 2 . . . . 28 LYS HB3 . 10157 1 265 . 1 1 28 28 LYS CG C 13 25.458 0.300 . 1 . . . . 28 LYS CG . 10157 1 266 . 1 1 28 28 LYS HG3 H 1 1.371 0.030 . 2 . . . . 28 LYS HG3 . 10157 1 267 . 1 1 28 28 LYS CD C 13 29.179 0.300 . 1 . . . . 28 LYS CD . 10157 1 268 . 1 1 28 28 LYS HD3 H 1 1.607 0.030 . 1 . . . . 28 LYS HD3 . 10157 1 269 . 1 1 28 28 LYS CE C 13 42.000 0.300 . 1 . . . . 28 LYS CE . 10157 1 270 . 1 1 28 28 LYS HE3 H 1 2.889 0.030 . 1 . . . . 28 LYS HE3 . 10157 1 271 . 1 1 28 28 LYS C C 13 179.540 0.300 . 1 . . . . 28 LYS C . 10157 1 272 . 1 1 28 28 LYS HB2 H 1 1.845 0.030 . 2 . . . . 28 LYS HB2 . 10157 1 273 . 1 1 28 28 LYS HD2 H 1 1.607 0.030 . 1 . . . . 28 LYS HD2 . 10157 1 274 . 1 1 28 28 LYS HE2 H 1 2.889 0.030 . 1 . . . . 28 LYS HE2 . 10157 1 275 . 1 1 28 28 LYS HG2 H 1 1.525 0.030 . 2 . . . . 28 LYS HG2 . 10157 1 276 . 1 1 29 29 SER N N 15 113.365 0.300 . 1 . . . . 29 SER N . 10157 1 277 . 1 1 29 29 SER H H 1 7.689 0.030 . 1 . . . . 29 SER H . 10157 1 278 . 1 1 29 29 SER CA C 13 61.437 0.300 . 1 . . . . 29 SER CA . 10157 1 279 . 1 1 29 29 SER HA H 1 4.180 0.030 . 1 . . . . 29 SER HA . 10157 1 280 . 1 1 29 29 SER CB C 13 62.744 0.300 . 1 . . . . 29 SER CB . 10157 1 281 . 1 1 29 29 SER HB3 H 1 3.913 0.030 . 1 . . . . 29 SER HB3 . 10157 1 282 . 1 1 29 29 SER C C 13 176.740 0.300 . 1 . . . . 29 SER C . 10157 1 283 . 1 1 29 29 SER HB2 H 1 3.913 0.030 . 1 . . . . 29 SER HB2 . 10157 1 284 . 1 1 30 30 HIS N N 15 123.202 0.300 . 1 . . . . 30 HIS N . 10157 1 285 . 1 1 30 30 HIS H H 1 7.860 0.030 . 1 . . . . 30 HIS H . 10157 1 286 . 1 1 30 30 HIS CA C 13 59.371 0.300 . 1 . . . . 30 HIS CA . 10157 1 287 . 1 1 30 30 HIS HA H 1 4.185 0.030 . 1 . . . . 30 HIS HA . 10157 1 288 . 1 1 30 30 HIS CB C 13 28.178 0.300 . 1 . . . . 30 HIS CB . 10157 1 289 . 1 1 30 30 HIS HB3 H 1 3.298 0.030 . 2 . . . . 30 HIS HB3 . 10157 1 290 . 1 1 30 30 HIS CD2 C 13 127.344 0.300 . 1 . . . . 30 HIS CD2 . 10157 1 291 . 1 1 30 30 HIS HD2 H 1 7.021 0.030 . 1 . . . . 30 HIS HD2 . 10157 1 292 . 1 1 30 30 HIS CE1 C 13 139.429 0.300 . 1 . . . . 30 HIS CE1 . 10157 1 293 . 1 1 30 30 HIS HE1 H 1 8.046 0.030 . 1 . . . . 30 HIS HE1 . 10157 1 294 . 1 1 30 30 HIS C C 13 176.119 0.300 . 1 . . . . 30 HIS C . 10157 1 295 . 1 1 30 30 HIS HB2 H 1 2.835 0.030 . 2 . . . . 30 HIS HB2 . 10157 1 296 . 1 1 31 31 LEU N N 15 117.061 0.300 . 1 . . . . 31 LEU N . 10157 1 297 . 1 1 31 31 LEU H H 1 8.307 0.030 . 1 . . . . 31 LEU H . 10157 1 298 . 1 1 31 31 LEU CA C 13 58.168 0.300 . 1 . . . . 31 LEU CA . 10157 1 299 . 1 1 31 31 LEU HA H 1 3.836 0.030 . 1 . . . . 31 LEU HA . 10157 1 300 . 1 1 31 31 LEU CB C 13 42.239 0.300 . 1 . . . . 31 LEU CB . 10157 1 301 . 1 1 31 31 LEU HB3 H 1 1.585 0.030 . 2 . . . . 31 LEU HB3 . 10157 1 302 . 1 1 31 31 LEU CG C 13 27.097 0.300 . 1 . . . . 31 LEU CG . 10157 1 303 . 1 1 31 31 LEU HG H 1 2.078 0.030 . 1 . . . . 31 LEU HG . 10157 1 304 . 1 1 31 31 LEU CD1 C 13 25.626 0.300 . 2 . . . . 31 LEU CD1 . 10157 1 305 . 1 1 31 31 LEU HD11 H 1 1.038 0.030 . 1 . . . . 31 LEU HD1 . 10157 1 306 . 1 1 31 31 LEU HD12 H 1 1.038 0.030 . 1 . . . . 31 LEU HD1 . 10157 1 307 . 1 1 31 31 LEU HD13 H 1 1.038 0.030 . 1 . . . . 31 LEU HD1 . 10157 1 308 . 1 1 31 31 LEU CD2 C 13 24.857 0.300 . 2 . . . . 31 LEU CD2 . 10157 1 309 . 1 1 31 31 LEU HD21 H 1 1.307 0.030 . 1 . . . . 31 LEU HD2 . 10157 1 310 . 1 1 31 31 LEU HD22 H 1 1.307 0.030 . 1 . . . . 31 LEU HD2 . 10157 1 311 . 1 1 31 31 LEU HD23 H 1 1.307 0.030 . 1 . . . . 31 LEU HD2 . 10157 1 312 . 1 1 31 31 LEU C C 13 178.830 0.300 . 1 . . . . 31 LEU C . 10157 1 313 . 1 1 31 31 LEU HB2 H 1 1.921 0.030 . 2 . . . . 31 LEU HB2 . 10157 1 314 . 1 1 32 32 ARG N N 15 116.244 0.300 . 1 . . . . 32 ARG N . 10157 1 315 . 1 1 32 32 ARG H H 1 7.111 0.030 . 1 . . . . 32 ARG H . 10157 1 316 . 1 1 32 32 ARG CA C 13 58.407 0.300 . 1 . . . . 32 ARG CA . 10157 1 317 . 1 1 32 32 ARG HA H 1 4.107 0.030 . 1 . . . . 32 ARG HA . 10157 1 318 . 1 1 32 32 ARG CB C 13 30.079 0.300 . 1 . . . . 32 ARG CB . 10157 1 319 . 1 1 32 32 ARG HB3 H 1 1.859 0.030 . 2 . . . . 32 ARG HB3 . 10157 1 320 . 1 1 32 32 ARG CG C 13 27.472 0.300 . 1 . . . . 32 ARG CG . 10157 1 321 . 1 1 32 32 ARG HG3 H 1 1.682 0.030 . 2 . . . . 32 ARG HG3 . 10157 1 322 . 1 1 32 32 ARG CD C 13 43.421 0.300 . 1 . . . . 32 ARG CD . 10157 1 323 . 1 1 32 32 ARG HD3 H 1 3.238 0.030 . 1 . . . . 32 ARG HD3 . 10157 1 324 . 1 1 32 32 ARG C C 13 178.721 0.300 . 1 . . . . 32 ARG C . 10157 1 325 . 1 1 32 32 ARG HB2 H 1 1.894 0.030 . 2 . . . . 32 ARG HB2 . 10157 1 326 . 1 1 32 32 ARG HD2 H 1 3.238 0.030 . 1 . . . . 32 ARG HD2 . 10157 1 327 . 1 1 32 32 ARG HG2 H 1 1.814 0.030 . 2 . . . . 32 ARG HG2 . 10157 1 328 . 1 1 33 33 ILE N N 15 116.545 0.300 . 1 . . . . 33 ILE N . 10157 1 329 . 1 1 33 33 ILE H H 1 7.956 0.030 . 1 . . . . 33 ILE H . 10157 1 330 . 1 1 33 33 ILE CA C 13 63.045 0.300 . 1 . . . . 33 ILE CA . 10157 1 331 . 1 1 33 33 ILE HA H 1 4.000 0.030 . 1 . . . . 33 ILE HA . 10157 1 332 . 1 1 33 33 ILE CB C 13 37.627 0.300 . 1 . . . . 33 ILE CB . 10157 1 333 . 1 1 33 33 ILE HB H 1 1.733 0.030 . 1 . . . . 33 ILE HB . 10157 1 334 . 1 1 33 33 ILE CG1 C 13 26.544 0.300 . 1 . . . . 33 ILE CG1 . 10157 1 335 . 1 1 33 33 ILE HG13 H 1 0.961 0.030 . 2 . . . . 33 ILE HG13 . 10157 1 336 . 1 1 33 33 ILE CG2 C 13 16.542 0.300 . 1 . . . . 33 ILE CG2 . 10157 1 337 . 1 1 33 33 ILE HG21 H 1 0.618 0.030 . 1 . . . . 33 ILE HG2 . 10157 1 338 . 1 1 33 33 ILE HG22 H 1 0.618 0.030 . 1 . . . . 33 ILE HG2 . 10157 1 339 . 1 1 33 33 ILE HG23 H 1 0.618 0.030 . 1 . . . . 33 ILE HG2 . 10157 1 340 . 1 1 33 33 ILE CD1 C 13 14.291 0.300 . 1 . . . . 33 ILE CD1 . 10157 1 341 . 1 1 33 33 ILE HD11 H 1 0.688 0.030 . 1 . . . . 33 ILE HD1 . 10157 1 342 . 1 1 33 33 ILE HD12 H 1 0.688 0.030 . 1 . . . . 33 ILE HD1 . 10157 1 343 . 1 1 33 33 ILE HD13 H 1 0.688 0.030 . 1 . . . . 33 ILE HD1 . 10157 1 344 . 1 1 33 33 ILE C C 13 177.439 0.300 . 1 . . . . 33 ILE C . 10157 1 345 . 1 1 33 33 ILE HG12 H 1 0.746 0.030 . 2 . . . . 33 ILE HG12 . 10157 1 346 . 1 1 34 34 HIS N N 15 117.690 0.300 . 1 . . . . 34 HIS N . 10157 1 347 . 1 1 34 34 HIS H H 1 7.296 0.030 . 1 . . . . 34 HIS H . 10157 1 348 . 1 1 34 34 HIS CA C 13 55.177 0.300 . 1 . . . . 34 HIS CA . 10157 1 349 . 1 1 34 34 HIS HA H 1 4.881 0.030 . 1 . . . . 34 HIS HA . 10157 1 350 . 1 1 34 34 HIS CB C 13 28.970 0.300 . 1 . . . . 34 HIS CB . 10157 1 351 . 1 1 34 34 HIS HB3 H 1 3.216 0.030 . 2 . . . . 34 HIS HB3 . 10157 1 352 . 1 1 34 34 HIS CD2 C 13 128.030 0.300 . 1 . . . . 34 HIS CD2 . 10157 1 353 . 1 1 34 34 HIS HD2 H 1 6.742 0.030 . 1 . . . . 34 HIS HD2 . 10157 1 354 . 1 1 34 34 HIS CE1 C 13 140.303 0.300 . 1 . . . . 34 HIS CE1 . 10157 1 355 . 1 1 34 34 HIS HE1 H 1 8.117 0.030 . 1 . . . . 34 HIS HE1 . 10157 1 356 . 1 1 34 34 HIS C C 13 175.551 0.300 . 1 . . . . 34 HIS C . 10157 1 357 . 1 1 34 34 HIS HB2 H 1 3.363 0.030 . 2 . . . . 34 HIS HB2 . 10157 1 358 . 1 1 35 35 THR N N 15 112.173 0.300 . 1 . . . . 35 THR N . 10157 1 359 . 1 1 35 35 THR H H 1 7.832 0.030 . 1 . . . . 35 THR H . 10157 1 360 . 1 1 35 35 THR CA C 13 62.557 0.300 . 1 . . . . 35 THR CA . 10157 1 361 . 1 1 35 35 THR HA H 1 4.368 0.030 . 1 . . . . 35 THR HA . 10157 1 362 . 1 1 35 35 THR CB C 13 69.896 0.300 . 1 . . . . 35 THR CB . 10157 1 363 . 1 1 35 35 THR HB H 1 4.318 0.030 . 1 . . . . 35 THR HB . 10157 1 364 . 1 1 35 35 THR CG2 C 13 21.466 0.300 . 1 . . . . 35 THR CG2 . 10157 1 365 . 1 1 35 35 THR HG21 H 1 1.253 0.030 . 1 . . . . 35 THR HG2 . 10157 1 366 . 1 1 35 35 THR HG22 H 1 1.253 0.030 . 1 . . . . 35 THR HG2 . 10157 1 367 . 1 1 35 35 THR HG23 H 1 1.253 0.030 . 1 . . . . 35 THR HG2 . 10157 1 368 . 1 1 35 35 THR C C 13 175.372 0.300 . 1 . . . . 35 THR C . 10157 1 369 . 1 1 36 36 GLY N N 15 111.215 0.300 . 1 . . . . 36 GLY N . 10157 1 370 . 1 1 36 36 GLY H H 1 8.360 0.030 . 1 . . . . 36 GLY H . 10157 1 371 . 1 1 36 36 GLY CA C 13 45.502 0.300 . 1 . . . . 36 GLY CA . 10157 1 372 . 1 1 36 36 GLY HA3 H 1 3.915 0.030 . 2 . . . . 36 GLY HA3 . 10157 1 373 . 1 1 36 36 GLY C C 13 174.238 0.300 . 1 . . . . 36 GLY C . 10157 1 374 . 1 1 36 36 GLY HA2 H 1 4.055 0.030 . 2 . . . . 36 GLY HA2 . 10157 1 375 . 1 1 37 37 SER N N 15 115.499 0.300 . 1 . . . . 37 SER N . 10157 1 376 . 1 1 37 37 SER H H 1 8.243 0.030 . 1 . . . . 37 SER H . 10157 1 377 . 1 1 37 37 SER CA C 13 58.511 0.300 . 1 . . . . 37 SER CA . 10157 1 378 . 1 1 37 37 SER HA H 1 4.504 0.030 . 1 . . . . 37 SER HA . 10157 1 379 . 1 1 37 37 SER CB C 13 63.971 0.300 . 1 . . . . 37 SER CB . 10157 1 380 . 1 1 37 37 SER HB3 H 1 3.896 0.030 . 1 . . . . 37 SER HB3 . 10157 1 381 . 1 1 37 37 SER C C 13 174.565 0.300 . 1 . . . . 37 SER C . 10157 1 382 . 1 1 37 37 SER HB2 H 1 3.896 0.030 . 1 . . . . 37 SER HB2 . 10157 1 383 . 1 1 38 38 GLY N N 15 110.692 0.300 . 1 . . . . 38 GLY N . 10157 1 384 . 1 1 38 38 GLY H H 1 8.325 0.030 . 1 . . . . 38 GLY H . 10157 1 385 . 1 1 38 38 GLY CA C 13 44.654 0.300 . 1 . . . . 38 GLY CA . 10157 1 386 . 1 1 38 38 GLY HA3 H 1 4.157 0.030 . 2 . . . . 38 GLY HA3 . 10157 1 387 . 1 1 38 38 GLY C C 13 171.814 0.300 . 1 . . . . 38 GLY C . 10157 1 388 . 1 1 38 38 GLY HA2 H 1 4.109 0.030 . 2 . . . . 38 GLY HA2 . 10157 1 389 . 1 1 39 39 PRO CA C 13 63.274 0.300 . 1 . . . . 39 PRO CA . 10157 1 390 . 1 1 39 39 PRO HA H 1 4.483 0.030 . 1 . . . . 39 PRO HA . 10157 1 391 . 1 1 39 39 PRO CB C 13 32.251 0.300 . 1 . . . . 39 PRO CB . 10157 1 392 . 1 1 39 39 PRO HB3 H 1 1.985 0.030 . 2 . . . . 39 PRO HB3 . 10157 1 393 . 1 1 39 39 PRO CG C 13 27.145 0.300 . 1 . . . . 39 PRO CG . 10157 1 394 . 1 1 39 39 PRO HG3 H 1 2.027 0.030 . 1 . . . . 39 PRO HG3 . 10157 1 395 . 1 1 39 39 PRO CD C 13 49.807 0.300 . 1 . . . . 39 PRO CD . 10157 1 396 . 1 1 39 39 PRO HD3 H 1 3.636 0.030 . 1 . . . . 39 PRO HD3 . 10157 1 397 . 1 1 39 39 PRO C C 13 177.359 0.300 . 1 . . . . 39 PRO C . 10157 1 398 . 1 1 39 39 PRO HB2 H 1 2.304 0.030 . 2 . . . . 39 PRO HB2 . 10157 1 399 . 1 1 39 39 PRO HD2 H 1 3.636 0.030 . 1 . . . . 39 PRO HD2 . 10157 1 400 . 1 1 39 39 PRO HG2 H 1 2.027 0.030 . 1 . . . . 39 PRO HG2 . 10157 1 401 . 1 1 40 40 SER N N 15 116.333 0.300 . 1 . . . . 40 SER N . 10157 1 402 . 1 1 40 40 SER H H 1 8.515 0.030 . 1 . . . . 40 SER H . 10157 1 403 . 1 1 40 40 SER C C 13 174.578 0.300 . 1 . . . . 40 SER C . 10157 1 stop_ save_