data_10178 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 10178 _Entry.Title ; Solution structure of the C2H2 type zinc finger (region 204-236) of human Zinc finger protein 473 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-01-31 _Entry.Accession_date 2008-02-01 _Entry.Last_release_date 2009-02-24 _Entry.Original_release_date 2009-02-24 _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 . . . 10178 2 T. Tomizawa . . . 10178 3 H. Abe . . . 10178 4 K. Saito . . . 10178 5 H. Li . . . 10178 6 M. Sato . . . 10178 7 S. Koshiba . . . 10178 8 N. Kobayashi . . . 10178 9 T. Kigawa . . . 10178 10 S. Yokoyama . . . 10178 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' 10178 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 10178 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 153 10178 '15N chemical shifts' 33 10178 '1H chemical shifts' 221 10178 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 . . 2009-02-24 2008-01-31 original author . 10178 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2YTT 'BMRB Entry Tracking System' 10178 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 10178 _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 204-236) of human Zinc finger protein 473 ; _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 . . . 10178 1 2 T. Tomizawa . . . 10178 1 3 H. Abe . . . 10178 1 4 K. Saito . . . 10178 1 5 H. Li . . . 10178 1 6 M. Sato . . . 10178 1 7 S. Koshiba . . . 10178 1 8 N. Kobayashi . . . 10178 1 9 T. Kigawa . . . 10178 1 10 S. Yokoyama . . . 10178 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 10178 _Assembly.ID 1 _Assembly.Name 'Zinc finger protein 473' _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 zf-C2H2 1 $entity_1 . . yes native no no . . . 10178 1 2 'ZINC ION' 2 $ZN . . no native no no . . . 10178 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 zf-C2H2 1 CYS 15 15 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 15 CYS SG . . . . ZN 10178 1 2 coordination single . 1 zf-C2H2 1 CYS 18 18 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 18 CYS SG . . . . ZN 10178 1 3 coordination single . 1 zf-C2H2 1 HIS 31 31 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 31 HIS NE2 . . . . ZN 10178 1 4 coordination single . 1 zf-C2H2 1 HIS 35 35 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 35 HIS NE2 . . . . ZN 10178 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 31 31 HE2 . 31 HIS HE2 10178 1 . . 1 1 HIS 35 35 HE2 . 35 HIS HE2 10178 1 . . 1 1 CYS 15 15 HG . 15 CYS HG 10178 1 . . 1 1 CYS 18 18 HG . 18 CYS HG 10178 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 2YTT . . . . . . 10178 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 10178 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name zf-C2H2 _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 ; GSSGSSGEGEKPYQCSECGK SFSGSYRLTQHWITHTREKP SGPSSG ; _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 46 _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 2YTT . "Solution Structure Of The C2h2 Type Zinc Finger (Region 204- 236) Of Human Zinc Finger Protein 473" . . . . . 100.00 46 100.00 100.00 1.07e-22 . . . . 10178 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID zf-C2H2 . 10178 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 . 10178 1 2 . SER . 10178 1 3 . SER . 10178 1 4 . GLY . 10178 1 5 . SER . 10178 1 6 . SER . 10178 1 7 . GLY . 10178 1 8 . GLU . 10178 1 9 . GLY . 10178 1 10 . GLU . 10178 1 11 . LYS . 10178 1 12 . PRO . 10178 1 13 . TYR . 10178 1 14 . GLN . 10178 1 15 . CYS . 10178 1 16 . SER . 10178 1 17 . GLU . 10178 1 18 . CYS . 10178 1 19 . GLY . 10178 1 20 . LYS . 10178 1 21 . SER . 10178 1 22 . PHE . 10178 1 23 . SER . 10178 1 24 . GLY . 10178 1 25 . SER . 10178 1 26 . TYR . 10178 1 27 . ARG . 10178 1 28 . LEU . 10178 1 29 . THR . 10178 1 30 . GLN . 10178 1 31 . HIS . 10178 1 32 . TRP . 10178 1 33 . ILE . 10178 1 34 . THR . 10178 1 35 . HIS . 10178 1 36 . THR . 10178 1 37 . ARG . 10178 1 38 . GLU . 10178 1 39 . LYS . 10178 1 40 . PRO . 10178 1 41 . SER . 10178 1 42 . GLY . 10178 1 43 . PRO . 10178 1 44 . SER . 10178 1 45 . SER . 10178 1 46 . GLY . 10178 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 10178 1 . SER 2 2 10178 1 . SER 3 3 10178 1 . GLY 4 4 10178 1 . SER 5 5 10178 1 . SER 6 6 10178 1 . GLY 7 7 10178 1 . GLU 8 8 10178 1 . GLY 9 9 10178 1 . GLU 10 10 10178 1 . LYS 11 11 10178 1 . PRO 12 12 10178 1 . TYR 13 13 10178 1 . GLN 14 14 10178 1 . CYS 15 15 10178 1 . SER 16 16 10178 1 . GLU 17 17 10178 1 . CYS 18 18 10178 1 . GLY 19 19 10178 1 . LYS 20 20 10178 1 . SER 21 21 10178 1 . PHE 22 22 10178 1 . SER 23 23 10178 1 . GLY 24 24 10178 1 . SER 25 25 10178 1 . TYR 26 26 10178 1 . ARG 27 27 10178 1 . LEU 28 28 10178 1 . THR 29 29 10178 1 . GLN 30 30 10178 1 . HIS 31 31 10178 1 . TRP 32 32 10178 1 . ILE 33 33 10178 1 . THR 34 34 10178 1 . HIS 35 35 10178 1 . THR 36 36 10178 1 . ARG 37 37 10178 1 . GLU 38 38 10178 1 . LYS 39 39 10178 1 . PRO 40 40 10178 1 . SER 41 41 10178 1 . GLY 42 42 10178 1 . PRO 43 43 10178 1 . SER 44 44 10178 1 . SER 45 45 10178 1 . GLY 46 46 10178 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 10178 _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 . 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 . 10178 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 10178 _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 . . . . . . . . . . . . . . . . . . . . . 10178 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 10178 _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 . . P070115-22 . . . . . . 10178 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 10178 _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 10178 ZN [Zn++] SMILES_CANONICAL CACTVS 2.87 10178 ZN [Zn+2] SMILES OpenEye/OEToolkits 1.4.2 10178 ZN [Zn+2] SMILES_CANONICAL OpenEye/OEToolkits 1.4.2 10178 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 10178 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 . . . . . . . . . . . . . . . 10178 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 10178 _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 sample '[U-13C; U-15N]' . . 1 $entity_1 . protein 1.0 . . mM 0.1 . . . 10178 1 2 d-Tris-HCl . . . . . . buffer 20 . . mM . . . . 10178 1 3 ZnCl2 . . . . . . salt 0.05 . . mM . . . . 10178 1 4 IDA . . . . . . salt 1 . . mM . . . . 10178 1 5 d-DTT . . . . . . salt 1 . . mM . . . . 10178 1 6 NaN3 . . . . . . salt 0.02 . . % . . . . 10178 1 7 H2O . . . . . . solvent 90 . . % . . . . 10178 1 8 D2O . . . . . . solvent 10 . . % . . . . 10178 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 10178 _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 10178 1 pH 7.0 0.05 pH 10178 1 pressure 1 0.001 atm 10178 1 temperature 296 0.1 K 10178 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 10178 _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 . . 10178 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 10178 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 10178 _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' . . 10178 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 10178 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 10178 _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.' . . 10178 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10178 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 10178 _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.' . . 10178 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 10178 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 10178 _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 'Guentert, P.' . . 10178 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 10178 5 'structure solution' 10178 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 10178 _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 10178 _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 . . . 10178 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 10178 _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 . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10178 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 . . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 10178 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 10178 _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 . . . . . . . . . 10178 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 10178 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 10178 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 10178 _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 10178 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 10178 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 6 6 SER CA C 13 58.504 0.300 . 1 . . . . 6 SER CA . 10178 1 2 . 1 1 6 6 SER HA H 1 4.481 0.030 . 1 . . . . 6 SER HA . 10178 1 3 . 1 1 6 6 SER CB C 13 63.922 0.300 . 1 . . . . 6 SER CB . 10178 1 4 . 1 1 6 6 SER HB2 H 1 3.889 0.030 . 1 . . . . 6 SER HB2 . 10178 1 5 . 1 1 6 6 SER HB3 H 1 3.889 0.030 . 1 . . . . 6 SER HB3 . 10178 1 6 . 1 1 6 6 SER C C 13 175.079 0.300 . 1 . . . . 6 SER C . 10178 1 7 . 1 1 7 7 GLY N N 15 110.906 0.300 . 1 . . . . 7 GLY N . 10178 1 8 . 1 1 7 7 GLY H H 1 8.456 0.030 . 1 . . . . 7 GLY H . 10178 1 9 . 1 1 7 7 GLY CA C 13 45.320 0.300 . 1 . . . . 7 GLY CA . 10178 1 10 . 1 1 7 7 GLY HA2 H 1 3.980 0.030 . 1 . . . . 7 GLY HA2 . 10178 1 11 . 1 1 7 7 GLY HA3 H 1 3.980 0.030 . 1 . . . . 7 GLY HA3 . 10178 1 12 . 1 1 7 7 GLY C C 13 174.337 0.300 . 1 . . . . 7 GLY C . 10178 1 13 . 1 1 8 8 GLU N N 15 120.775 0.300 . 1 . . . . 8 GLU N . 10178 1 14 . 1 1 8 8 GLU H H 1 8.343 0.030 . 1 . . . . 8 GLU H . 10178 1 15 . 1 1 8 8 GLU CA C 13 56.857 0.300 . 1 . . . . 8 GLU CA . 10178 1 16 . 1 1 8 8 GLU HA H 1 4.297 0.030 . 1 . . . . 8 GLU HA . 10178 1 17 . 1 1 8 8 GLU CB C 13 30.354 0.300 . 1 . . . . 8 GLU CB . 10178 1 18 . 1 1 8 8 GLU HB2 H 1 2.079 0.030 . 2 . . . . 8 GLU HB2 . 10178 1 19 . 1 1 8 8 GLU HB3 H 1 1.935 0.030 . 2 . . . . 8 GLU HB3 . 10178 1 20 . 1 1 8 8 GLU CG C 13 36.262 0.300 . 1 . . . . 8 GLU CG . 10178 1 21 . 1 1 8 8 GLU HG2 H 1 2.271 0.030 . 2 . . . . 8 GLU HG2 . 10178 1 22 . 1 1 8 8 GLU HG3 H 1 2.221 0.030 . 2 . . . . 8 GLU HG3 . 10178 1 23 . 1 1 8 8 GLU C C 13 177.082 0.300 . 1 . . . . 8 GLU C . 10178 1 24 . 1 1 9 9 GLY N N 15 109.791 0.300 . 1 . . . . 9 GLY N . 10178 1 25 . 1 1 9 9 GLY H H 1 8.472 0.030 . 1 . . . . 9 GLY H . 10178 1 26 . 1 1 9 9 GLY CA C 13 45.201 0.300 . 1 . . . . 9 GLY CA . 10178 1 27 . 1 1 9 9 GLY HA2 H 1 3.962 0.030 . 1 . . . . 9 GLY HA2 . 10178 1 28 . 1 1 9 9 GLY HA3 H 1 3.962 0.030 . 1 . . . . 9 GLY HA3 . 10178 1 29 . 1 1 9 9 GLY C C 13 173.936 0.300 . 1 . . . . 9 GLY C . 10178 1 30 . 1 1 10 10 GLU N N 15 120.213 0.300 . 1 . . . . 10 GLU N . 10178 1 31 . 1 1 10 10 GLU H H 1 8.203 0.030 . 1 . . . . 10 GLU H . 10178 1 32 . 1 1 10 10 GLU CA C 13 56.464 0.300 . 1 . . . . 10 GLU CA . 10178 1 33 . 1 1 10 10 GLU HA H 1 4.280 0.030 . 1 . . . . 10 GLU HA . 10178 1 34 . 1 1 10 10 GLU CB C 13 30.387 0.300 . 1 . . . . 10 GLU CB . 10178 1 35 . 1 1 10 10 GLU HB2 H 1 2.014 0.030 . 2 . . . . 10 GLU HB2 . 10178 1 36 . 1 1 10 10 GLU HB3 H 1 1.926 0.030 . 2 . . . . 10 GLU HB3 . 10178 1 37 . 1 1 10 10 GLU CG C 13 36.472 0.300 . 1 . . . . 10 GLU CG . 10178 1 38 . 1 1 10 10 GLU HG2 H 1 2.271 0.030 . 2 . . . . 10 GLU HG2 . 10178 1 39 . 1 1 10 10 GLU HG3 H 1 2.238 0.030 . 2 . . . . 10 GLU HG3 . 10178 1 40 . 1 1 10 10 GLU C C 13 176.324 0.300 . 1 . . . . 10 GLU C . 10178 1 41 . 1 1 11 11 LYS N N 15 123.251 0.300 . 1 . . . . 11 LYS N . 10178 1 42 . 1 1 11 11 LYS H H 1 8.292 0.030 . 1 . . . . 11 LYS H . 10178 1 43 . 1 1 11 11 LYS CA C 13 54.057 0.300 . 1 . . . . 11 LYS CA . 10178 1 44 . 1 1 11 11 LYS HA H 1 4.538 0.030 . 1 . . . . 11 LYS HA . 10178 1 45 . 1 1 11 11 LYS CB C 13 32.749 0.300 . 1 . . . . 11 LYS CB . 10178 1 46 . 1 1 11 11 LYS HB2 H 1 1.636 0.030 . 1 . . . . 11 LYS HB2 . 10178 1 47 . 1 1 11 11 LYS HB3 H 1 1.636 0.030 . 1 . . . . 11 LYS HB3 . 10178 1 48 . 1 1 11 11 LYS CG C 13 24.631 0.300 . 1 . . . . 11 LYS CG . 10178 1 49 . 1 1 11 11 LYS HG2 H 1 1.374 0.030 . 2 . . . . 11 LYS HG2 . 10178 1 50 . 1 1 11 11 LYS HG3 H 1 1.288 0.030 . 2 . . . . 11 LYS HG3 . 10178 1 51 . 1 1 11 11 LYS CD C 13 29.284 0.300 . 1 . . . . 11 LYS CD . 10178 1 52 . 1 1 11 11 LYS HD2 H 1 1.564 0.030 . 1 . . . . 11 LYS HD2 . 10178 1 53 . 1 1 11 11 LYS HD3 H 1 1.564 0.030 . 1 . . . . 11 LYS HD3 . 10178 1 54 . 1 1 11 11 LYS CE C 13 42.249 0.300 . 1 . . . . 11 LYS CE . 10178 1 55 . 1 1 11 11 LYS HE2 H 1 2.927 0.030 . 1 . . . . 11 LYS HE2 . 10178 1 56 . 1 1 11 11 LYS HE3 H 1 2.927 0.030 . 1 . . . . 11 LYS HE3 . 10178 1 57 . 1 1 12 12 PRO CA C 13 63.124 0.300 . 1 . . . . 12 PRO CA . 10178 1 58 . 1 1 12 12 PRO HA H 1 4.435 0.030 . 1 . . . . 12 PRO HA . 10178 1 59 . 1 1 12 12 PRO CB C 13 32.125 0.300 . 1 . . . . 12 PRO CB . 10178 1 60 . 1 1 12 12 PRO HB2 H 1 1.532 0.030 . 2 . . . . 12 PRO HB2 . 10178 1 61 . 1 1 12 12 PRO HB3 H 1 2.058 0.030 . 2 . . . . 12 PRO HB3 . 10178 1 62 . 1 1 12 12 PRO CG C 13 27.069 0.300 . 1 . . . . 12 PRO CG . 10178 1 63 . 1 1 12 12 PRO HG2 H 1 1.889 0.030 . 2 . . . . 12 PRO HG2 . 10178 1 64 . 1 1 12 12 PRO HG3 H 1 1.849 0.030 . 2 . . . . 12 PRO HG3 . 10178 1 65 . 1 1 12 12 PRO CD C 13 50.398 0.300 . 1 . . . . 12 PRO CD . 10178 1 66 . 1 1 12 12 PRO HD2 H 1 3.695 0.030 . 2 . . . . 12 PRO HD2 . 10178 1 67 . 1 1 12 12 PRO HD3 H 1 3.583 0.030 . 2 . . . . 12 PRO HD3 . 10178 1 68 . 1 1 12 12 PRO C C 13 176.448 0.300 . 1 . . . . 12 PRO C . 10178 1 69 . 1 1 13 13 TYR N N 15 119.740 0.300 . 1 . . . . 13 TYR N . 10178 1 70 . 1 1 13 13 TYR H H 1 8.457 0.030 . 1 . . . . 13 TYR H . 10178 1 71 . 1 1 13 13 TYR CA C 13 57.356 0.300 . 1 . . . . 13 TYR CA . 10178 1 72 . 1 1 13 13 TYR HA H 1 4.537 0.030 . 1 . . . . 13 TYR HA . 10178 1 73 . 1 1 13 13 TYR CB C 13 38.918 0.300 . 1 . . . . 13 TYR CB . 10178 1 74 . 1 1 13 13 TYR HB2 H 1 2.913 0.030 . 1 . . . . 13 TYR HB2 . 10178 1 75 . 1 1 13 13 TYR HB3 H 1 2.913 0.030 . 1 . . . . 13 TYR HB3 . 10178 1 76 . 1 1 13 13 TYR CD1 C 13 133.069 0.300 . 1 . . . . 13 TYR CD1 . 10178 1 77 . 1 1 13 13 TYR HD1 H 1 7.048 0.030 . 1 . . . . 13 TYR HD1 . 10178 1 78 . 1 1 13 13 TYR CD2 C 13 133.069 0.300 . 1 . . . . 13 TYR CD2 . 10178 1 79 . 1 1 13 13 TYR HD2 H 1 7.048 0.030 . 1 . . . . 13 TYR HD2 . 10178 1 80 . 1 1 13 13 TYR CE1 C 13 118.226 0.300 . 1 . . . . 13 TYR CE1 . 10178 1 81 . 1 1 13 13 TYR HE1 H 1 6.858 0.030 . 1 . . . . 13 TYR HE1 . 10178 1 82 . 1 1 13 13 TYR CE2 C 13 118.226 0.300 . 1 . . . . 13 TYR CE2 . 10178 1 83 . 1 1 13 13 TYR HE2 H 1 6.858 0.030 . 1 . . . . 13 TYR HE2 . 10178 1 84 . 1 1 13 13 TYR C C 13 174.408 0.300 . 1 . . . . 13 TYR C . 10178 1 85 . 1 1 14 14 GLN N N 15 122.442 0.300 . 1 . . . . 14 GLN N . 10178 1 86 . 1 1 14 14 GLN H H 1 8.482 0.030 . 1 . . . . 14 GLN H . 10178 1 87 . 1 1 14 14 GLN CA C 13 54.562 0.300 . 1 . . . . 14 GLN CA . 10178 1 88 . 1 1 14 14 GLN HA H 1 4.996 0.030 . 1 . . . . 14 GLN HA . 10178 1 89 . 1 1 14 14 GLN CB C 13 31.639 0.300 . 1 . . . . 14 GLN CB . 10178 1 90 . 1 1 14 14 GLN HB2 H 1 1.894 0.030 . 2 . . . . 14 GLN HB2 . 10178 1 91 . 1 1 14 14 GLN HB3 H 1 1.792 0.030 . 2 . . . . 14 GLN HB3 . 10178 1 92 . 1 1 14 14 GLN CG C 13 34.001 0.300 . 1 . . . . 14 GLN CG . 10178 1 93 . 1 1 14 14 GLN HG2 H 1 2.055 0.030 . 1 . . . . 14 GLN HG2 . 10178 1 94 . 1 1 14 14 GLN HG3 H 1 2.055 0.030 . 1 . . . . 14 GLN HG3 . 10178 1 95 . 1 1 14 14 GLN NE2 N 15 111.863 0.300 . 1 . . . . 14 GLN NE2 . 10178 1 96 . 1 1 14 14 GLN HE21 H 1 7.540 0.030 . 2 . . . . 14 GLN HE21 . 10178 1 97 . 1 1 14 14 GLN HE22 H 1 6.782 0.030 . 2 . . . . 14 GLN HE22 . 10178 1 98 . 1 1 14 14 GLN C C 13 175.180 0.300 . 1 . . . . 14 GLN C . 10178 1 99 . 1 1 15 15 CYS N N 15 128.228 0.300 . 1 . . . . 15 CYS N . 10178 1 100 . 1 1 15 15 CYS H H 1 9.319 0.030 . 1 . . . . 15 CYS H . 10178 1 101 . 1 1 15 15 CYS CA C 13 59.809 0.300 . 1 . . . . 15 CYS CA . 10178 1 102 . 1 1 15 15 CYS HA H 1 4.710 0.030 . 1 . . . . 15 CYS HA . 10178 1 103 . 1 1 15 15 CYS CB C 13 30.177 0.300 . 1 . . . . 15 CYS CB . 10178 1 104 . 1 1 15 15 CYS HB2 H 1 2.883 0.030 . 2 . . . . 15 CYS HB2 . 10178 1 105 . 1 1 15 15 CYS HB3 H 1 3.424 0.030 . 2 . . . . 15 CYS HB3 . 10178 1 106 . 1 1 15 15 CYS C C 13 177.750 0.300 . 1 . . . . 15 CYS C . 10178 1 107 . 1 1 16 16 SER N N 15 128.171 0.300 . 1 . . . . 16 SER N . 10178 1 108 . 1 1 16 16 SER H H 1 9.434 0.030 . 1 . . . . 16 SER H . 10178 1 109 . 1 1 16 16 SER CA C 13 60.913 0.300 . 1 . . . . 16 SER CA . 10178 1 110 . 1 1 16 16 SER HA H 1 4.299 0.030 . 1 . . . . 16 SER HA . 10178 1 111 . 1 1 16 16 SER CB C 13 63.126 0.300 . 1 . . . . 16 SER CB . 10178 1 112 . 1 1 16 16 SER HB2 H 1 4.138 0.030 . 2 . . . . 16 SER HB2 . 10178 1 113 . 1 1 16 16 SER HB3 H 1 4.044 0.030 . 2 . . . . 16 SER HB3 . 10178 1 114 . 1 1 16 16 SER C C 13 174.606 0.300 . 1 . . . . 16 SER C . 10178 1 115 . 1 1 17 17 GLU N N 15 124.574 0.300 . 1 . . . . 17 GLU N . 10178 1 116 . 1 1 17 17 GLU H H 1 9.028 0.030 . 1 . . . . 17 GLU H . 10178 1 117 . 1 1 17 17 GLU CA C 13 57.949 0.300 . 1 . . . . 17 GLU CA . 10178 1 118 . 1 1 17 17 GLU HA H 1 4.338 0.030 . 1 . . . . 17 GLU HA . 10178 1 119 . 1 1 17 17 GLU CB C 13 29.942 0.300 . 1 . . . . 17 GLU CB . 10178 1 120 . 1 1 17 17 GLU HB2 H 1 1.496 0.030 . 2 . . . . 17 GLU HB2 . 10178 1 121 . 1 1 17 17 GLU HB3 H 1 1.276 0.030 . 2 . . . . 17 GLU HB3 . 10178 1 122 . 1 1 17 17 GLU CG C 13 35.151 0.300 . 1 . . . . 17 GLU CG . 10178 1 123 . 1 1 17 17 GLU HG2 H 1 1.712 0.030 . 2 . . . . 17 GLU HG2 . 10178 1 124 . 1 1 17 17 GLU HG3 H 1 1.649 0.030 . 2 . . . . 17 GLU HG3 . 10178 1 125 . 1 1 17 17 GLU C C 13 177.060 0.300 . 1 . . . . 17 GLU C . 10178 1 126 . 1 1 18 18 CYS N N 15 114.918 0.300 . 1 . . . . 18 CYS N . 10178 1 127 . 1 1 18 18 CYS H H 1 8.089 0.030 . 1 . . . . 18 CYS H . 10178 1 128 . 1 1 18 18 CYS CA C 13 58.331 0.300 . 1 . . . . 18 CYS CA . 10178 1 129 . 1 1 18 18 CYS HA H 1 5.177 0.030 . 1 . . . . 18 CYS HA . 10178 1 130 . 1 1 18 18 CYS CB C 13 32.407 0.300 . 1 . . . . 18 CYS CB . 10178 1 131 . 1 1 18 18 CYS HB2 H 1 2.882 0.030 . 2 . . . . 18 CYS HB2 . 10178 1 132 . 1 1 18 18 CYS HB3 H 1 3.437 0.030 . 2 . . . . 18 CYS HB3 . 10178 1 133 . 1 1 18 18 CYS C C 13 176.482 0.300 . 1 . . . . 18 CYS C . 10178 1 134 . 1 1 19 19 GLY N N 15 113.022 0.300 . 1 . . . . 19 GLY N . 10178 1 135 . 1 1 19 19 GLY H H 1 8.104 0.030 . 1 . . . . 19 GLY H . 10178 1 136 . 1 1 19 19 GLY CA C 13 46.298 0.300 . 1 . . . . 19 GLY CA . 10178 1 137 . 1 1 19 19 GLY HA2 H 1 3.856 0.030 . 2 . . . . 19 GLY HA2 . 10178 1 138 . 1 1 19 19 GLY HA3 H 1 4.240 0.030 . 2 . . . . 19 GLY HA3 . 10178 1 139 . 1 1 19 19 GLY C C 13 173.951 0.300 . 1 . . . . 19 GLY C . 10178 1 140 . 1 1 20 20 LYS N N 15 122.753 0.300 . 1 . . . . 20 LYS N . 10178 1 141 . 1 1 20 20 LYS H H 1 7.932 0.030 . 1 . . . . 20 LYS H . 10178 1 142 . 1 1 20 20 LYS CA C 13 57.933 0.300 . 1 . . . . 20 LYS CA . 10178 1 143 . 1 1 20 20 LYS HA H 1 4.092 0.030 . 1 . . . . 20 LYS HA . 10178 1 144 . 1 1 20 20 LYS CB C 13 33.918 0.300 . 1 . . . . 20 LYS CB . 10178 1 145 . 1 1 20 20 LYS HB2 H 1 1.463 0.030 . 2 . . . . 20 LYS HB2 . 10178 1 146 . 1 1 20 20 LYS HB3 H 1 1.359 0.030 . 2 . . . . 20 LYS HB3 . 10178 1 147 . 1 1 20 20 LYS CG C 13 26.400 0.300 . 1 . . . . 20 LYS CG . 10178 1 148 . 1 1 20 20 LYS HG2 H 1 1.554 0.030 . 2 . . . . 20 LYS HG2 . 10178 1 149 . 1 1 20 20 LYS HG3 H 1 1.221 0.030 . 2 . . . . 20 LYS HG3 . 10178 1 150 . 1 1 20 20 LYS CD C 13 29.261 0.300 . 1 . . . . 20 LYS CD . 10178 1 151 . 1 1 20 20 LYS HD2 H 1 1.557 0.030 . 1 . . . . 20 LYS HD2 . 10178 1 152 . 1 1 20 20 LYS HD3 H 1 1.557 0.030 . 1 . . . . 20 LYS HD3 . 10178 1 153 . 1 1 20 20 LYS CE C 13 42.290 0.300 . 1 . . . . 20 LYS CE . 10178 1 154 . 1 1 20 20 LYS HE2 H 1 2.997 0.030 . 1 . . . . 20 LYS HE2 . 10178 1 155 . 1 1 20 20 LYS HE3 H 1 2.997 0.030 . 1 . . . . 20 LYS HE3 . 10178 1 156 . 1 1 20 20 LYS C C 13 174.553 0.300 . 1 . . . . 20 LYS C . 10178 1 157 . 1 1 21 21 SER N N 15 115.470 0.300 . 1 . . . . 21 SER N . 10178 1 158 . 1 1 21 21 SER H H 1 7.982 0.030 . 1 . . . . 21 SER H . 10178 1 159 . 1 1 21 21 SER CA C 13 57.450 0.300 . 1 . . . . 21 SER CA . 10178 1 160 . 1 1 21 21 SER HA H 1 5.207 0.030 . 1 . . . . 21 SER HA . 10178 1 161 . 1 1 21 21 SER CB C 13 65.453 0.300 . 1 . . . . 21 SER CB . 10178 1 162 . 1 1 21 21 SER HB2 H 1 3.604 0.030 . 1 . . . . 21 SER HB2 . 10178 1 163 . 1 1 21 21 SER HB3 H 1 3.604 0.030 . 1 . . . . 21 SER HB3 . 10178 1 164 . 1 1 21 21 SER C C 13 173.111 0.300 . 1 . . . . 21 SER C . 10178 1 165 . 1 1 22 22 PHE N N 15 119.199 0.300 . 1 . . . . 22 PHE N . 10178 1 166 . 1 1 22 22 PHE H H 1 8.655 0.030 . 1 . . . . 22 PHE H . 10178 1 167 . 1 1 22 22 PHE CA C 13 57.484 0.300 . 1 . . . . 22 PHE CA . 10178 1 168 . 1 1 22 22 PHE HA H 1 4.682 0.030 . 1 . . . . 22 PHE HA . 10178 1 169 . 1 1 22 22 PHE CB C 13 44.042 0.300 . 1 . . . . 22 PHE CB . 10178 1 170 . 1 1 22 22 PHE HB2 H 1 2.653 0.030 . 2 . . . . 22 PHE HB2 . 10178 1 171 . 1 1 22 22 PHE HB3 H 1 3.132 0.030 . 2 . . . . 22 PHE HB3 . 10178 1 172 . 1 1 22 22 PHE CD1 C 13 131.978 0.300 . 1 . . . . 22 PHE CD1 . 10178 1 173 . 1 1 22 22 PHE HD1 H 1 7.148 0.030 . 1 . . . . 22 PHE HD1 . 10178 1 174 . 1 1 22 22 PHE CD2 C 13 131.978 0.300 . 1 . . . . 22 PHE CD2 . 10178 1 175 . 1 1 22 22 PHE HD2 H 1 7.148 0.030 . 1 . . . . 22 PHE HD2 . 10178 1 176 . 1 1 22 22 PHE CE1 C 13 130.713 0.300 . 1 . . . . 22 PHE CE1 . 10178 1 177 . 1 1 22 22 PHE HE1 H 1 6.753 0.030 . 1 . . . . 22 PHE HE1 . 10178 1 178 . 1 1 22 22 PHE CE2 C 13 130.713 0.300 . 1 . . . . 22 PHE CE2 . 10178 1 179 . 1 1 22 22 PHE HE2 H 1 6.753 0.030 . 1 . . . . 22 PHE HE2 . 10178 1 180 . 1 1 22 22 PHE CZ C 13 128.523 0.300 . 1 . . . . 22 PHE CZ . 10178 1 181 . 1 1 22 22 PHE HZ H 1 6.132 0.030 . 1 . . . . 22 PHE HZ . 10178 1 182 . 1 1 22 22 PHE C C 13 175.277 0.300 . 1 . . . . 22 PHE C . 10178 1 183 . 1 1 23 23 SER CA C 13 58.896 0.300 . 1 . . . . 23 SER CA . 10178 1 184 . 1 1 23 23 SER HA H 1 4.571 0.030 . 1 . . . . 23 SER HA . 10178 1 185 . 1 1 23 23 SER CB C 13 63.524 0.300 . 1 . . . . 23 SER CB . 10178 1 186 . 1 1 23 23 SER HB2 H 1 4.050 0.030 . 2 . . . . 23 SER HB2 . 10178 1 187 . 1 1 23 23 SER HB3 H 1 3.965 0.030 . 2 . . . . 23 SER HB3 . 10178 1 188 . 1 1 23 23 SER C C 13 174.297 0.300 . 1 . . . . 23 SER C . 10178 1 189 . 1 1 24 24 GLY N N 15 109.456 0.300 . 1 . . . . 24 GLY N . 10178 1 190 . 1 1 24 24 GLY H H 1 7.551 0.030 . 1 . . . . 24 GLY H . 10178 1 191 . 1 1 24 24 GLY CA C 13 44.838 0.300 . 1 . . . . 24 GLY CA . 10178 1 192 . 1 1 24 24 GLY HA2 H 1 4.047 0.030 . 2 . . . . 24 GLY HA2 . 10178 1 193 . 1 1 24 24 GLY HA3 H 1 3.727 0.030 . 2 . . . . 24 GLY HA3 . 10178 1 194 . 1 1 24 24 GLY C C 13 172.500 0.300 . 1 . . . . 24 GLY C . 10178 1 195 . 1 1 25 25 SER N N 15 115.599 0.300 . 1 . . . . 25 SER N . 10178 1 196 . 1 1 25 25 SER H H 1 8.260 0.030 . 1 . . . . 25 SER H . 10178 1 197 . 1 1 25 25 SER CA C 13 60.846 0.300 . 1 . . . . 25 SER CA . 10178 1 198 . 1 1 25 25 SER HA H 1 3.496 0.030 . 1 . . . . 25 SER HA . 10178 1 199 . 1 1 25 25 SER CB C 13 62.665 0.300 . 1 . . . . 25 SER CB . 10178 1 200 . 1 1 25 25 SER HB2 H 1 3.730 0.030 . 2 . . . . 25 SER HB2 . 10178 1 201 . 1 1 25 25 SER HB3 H 1 3.614 0.030 . 2 . . . . 25 SER HB3 . 10178 1 202 . 1 1 25 25 SER C C 13 176.919 0.300 . 1 . . . . 25 SER C . 10178 1 203 . 1 1 26 26 TYR CA C 13 61.467 0.300 . 1 . . . . 26 TYR CA . 10178 1 204 . 1 1 26 26 TYR HA H 1 4.248 0.030 . 1 . . . . 26 TYR HA . 10178 1 205 . 1 1 26 26 TYR CB C 13 37.421 0.300 . 1 . . . . 26 TYR CB . 10178 1 206 . 1 1 26 26 TYR HB2 H 1 2.932 0.030 . 2 . . . . 26 TYR HB2 . 10178 1 207 . 1 1 26 26 TYR HB3 H 1 3.158 0.030 . 2 . . . . 26 TYR HB3 . 10178 1 208 . 1 1 26 26 TYR CD1 C 13 133.034 0.300 . 1 . . . . 26 TYR CD1 . 10178 1 209 . 1 1 26 26 TYR HD1 H 1 7.042 0.030 . 1 . . . . 26 TYR HD1 . 10178 1 210 . 1 1 26 26 TYR CD2 C 13 133.034 0.300 . 1 . . . . 26 TYR CD2 . 10178 1 211 . 1 1 26 26 TYR HD2 H 1 7.042 0.030 . 1 . . . . 26 TYR HD2 . 10178 1 212 . 1 1 26 26 TYR CE1 C 13 118.205 0.300 . 1 . . . . 26 TYR CE1 . 10178 1 213 . 1 1 26 26 TYR HE1 H 1 6.760 0.030 . 1 . . . . 26 TYR HE1 . 10178 1 214 . 1 1 26 26 TYR CE2 C 13 118.205 0.300 . 1 . . . . 26 TYR CE2 . 10178 1 215 . 1 1 26 26 TYR HE2 H 1 6.760 0.030 . 1 . . . . 26 TYR HE2 . 10178 1 216 . 1 1 26 26 TYR C C 13 177.866 0.300 . 1 . . . . 26 TYR C . 10178 1 217 . 1 1 27 27 ARG N N 15 118.122 0.300 . 1 . . . . 27 ARG N . 10178 1 218 . 1 1 27 27 ARG H H 1 8.045 0.030 . 1 . . . . 27 ARG H . 10178 1 219 . 1 1 27 27 ARG CA C 13 58.511 0.300 . 1 . . . . 27 ARG CA . 10178 1 220 . 1 1 27 27 ARG HA H 1 3.782 0.030 . 1 . . . . 27 ARG HA . 10178 1 221 . 1 1 27 27 ARG CB C 13 29.795 0.300 . 1 . . . . 27 ARG CB . 10178 1 222 . 1 1 27 27 ARG HB2 H 1 1.847 0.030 . 1 . . . . 27 ARG HB2 . 10178 1 223 . 1 1 27 27 ARG HB3 H 1 1.847 0.030 . 1 . . . . 27 ARG HB3 . 10178 1 224 . 1 1 27 27 ARG CG C 13 28.349 0.300 . 1 . . . . 27 ARG CG . 10178 1 225 . 1 1 27 27 ARG HG2 H 1 1.774 0.030 . 2 . . . . 27 ARG HG2 . 10178 1 226 . 1 1 27 27 ARG HG3 H 1 1.918 0.030 . 2 . . . . 27 ARG HG3 . 10178 1 227 . 1 1 27 27 ARG CD C 13 43.059 0.300 . 1 . . . . 27 ARG CD . 10178 1 228 . 1 1 27 27 ARG HD2 H 1 3.358 0.030 . 1 . . . . 27 ARG HD2 . 10178 1 229 . 1 1 27 27 ARG HD3 H 1 3.358 0.030 . 1 . . . . 27 ARG HD3 . 10178 1 230 . 1 1 27 27 ARG C C 13 179.215 0.300 . 1 . . . . 27 ARG C . 10178 1 231 . 1 1 28 28 LEU N N 15 120.580 0.300 . 1 . . . . 28 LEU N . 10178 1 232 . 1 1 28 28 LEU H H 1 7.278 0.030 . 1 . . . . 28 LEU H . 10178 1 233 . 1 1 28 28 LEU CA C 13 58.166 0.300 . 1 . . . . 28 LEU CA . 10178 1 234 . 1 1 28 28 LEU HA H 1 3.418 0.030 . 1 . . . . 28 LEU HA . 10178 1 235 . 1 1 28 28 LEU CB C 13 40.627 0.300 . 1 . . . . 28 LEU CB . 10178 1 236 . 1 1 28 28 LEU HB2 H 1 1.298 0.030 . 2 . . . . 28 LEU HB2 . 10178 1 237 . 1 1 28 28 LEU HB3 H 1 1.929 0.030 . 2 . . . . 28 LEU HB3 . 10178 1 238 . 1 1 28 28 LEU CG C 13 27.297 0.300 . 1 . . . . 28 LEU CG . 10178 1 239 . 1 1 28 28 LEU HG H 1 1.424 0.030 . 1 . . . . 28 LEU HG . 10178 1 240 . 1 1 28 28 LEU CD1 C 13 22.549 0.300 . 2 . . . . 28 LEU CD1 . 10178 1 241 . 1 1 28 28 LEU HD11 H 1 0.977 0.030 . 1 . . . . 28 LEU HD1 . 10178 1 242 . 1 1 28 28 LEU HD12 H 1 0.977 0.030 . 1 . . . . 28 LEU HD1 . 10178 1 243 . 1 1 28 28 LEU HD13 H 1 0.977 0.030 . 1 . . . . 28 LEU HD1 . 10178 1 244 . 1 1 28 28 LEU CD2 C 13 26.285 0.300 . 2 . . . . 28 LEU CD2 . 10178 1 245 . 1 1 28 28 LEU HD21 H 1 0.999 0.030 . 1 . . . . 28 LEU HD2 . 10178 1 246 . 1 1 28 28 LEU HD22 H 1 0.999 0.030 . 1 . . . . 28 LEU HD2 . 10178 1 247 . 1 1 28 28 LEU HD23 H 1 0.999 0.030 . 1 . . . . 28 LEU HD2 . 10178 1 248 . 1 1 28 28 LEU C C 13 177.435 0.300 . 1 . . . . 28 LEU C . 10178 1 249 . 1 1 29 29 THR N N 15 116.295 0.300 . 1 . . . . 29 THR N . 10178 1 250 . 1 1 29 29 THR H H 1 8.312 0.030 . 1 . . . . 29 THR H . 10178 1 251 . 1 1 29 29 THR CA C 13 66.882 0.300 . 1 . . . . 29 THR CA . 10178 1 252 . 1 1 29 29 THR HA H 1 3.772 0.030 . 1 . . . . 29 THR HA . 10178 1 253 . 1 1 29 29 THR CB C 13 68.537 0.300 . 1 . . . . 29 THR CB . 10178 1 254 . 1 1 29 29 THR HB H 1 4.181 0.030 . 1 . . . . 29 THR HB . 10178 1 255 . 1 1 29 29 THR CG2 C 13 21.706 0.300 . 1 . . . . 29 THR CG2 . 10178 1 256 . 1 1 29 29 THR HG21 H 1 1.189 0.030 . 1 . . . . 29 THR HG2 . 10178 1 257 . 1 1 29 29 THR HG22 H 1 1.189 0.030 . 1 . . . . 29 THR HG2 . 10178 1 258 . 1 1 29 29 THR HG23 H 1 1.189 0.030 . 1 . . . . 29 THR HG2 . 10178 1 259 . 1 1 29 29 THR C C 13 176.805 0.300 . 1 . . . . 29 THR C . 10178 1 260 . 1 1 30 30 GLN N N 15 118.689 0.300 . 1 . . . . 30 GLN N . 10178 1 261 . 1 1 30 30 GLN H H 1 7.785 0.030 . 1 . . . . 30 GLN H . 10178 1 262 . 1 1 30 30 GLN CA C 13 58.073 0.300 . 1 . . . . 30 GLN CA . 10178 1 263 . 1 1 30 30 GLN HA H 1 3.872 0.030 . 1 . . . . 30 GLN HA . 10178 1 264 . 1 1 30 30 GLN CB C 13 28.779 0.300 . 1 . . . . 30 GLN CB . 10178 1 265 . 1 1 30 30 GLN HB2 H 1 1.909 0.030 . 2 . . . . 30 GLN HB2 . 10178 1 266 . 1 1 30 30 GLN HB3 H 1 1.781 0.030 . 2 . . . . 30 GLN HB3 . 10178 1 267 . 1 1 30 30 GLN CG C 13 33.824 0.300 . 1 . . . . 30 GLN CG . 10178 1 268 . 1 1 30 30 GLN HG2 H 1 2.017 0.030 . 2 . . . . 30 GLN HG2 . 10178 1 269 . 1 1 30 30 GLN HG3 H 1 1.866 0.030 . 2 . . . . 30 GLN HG3 . 10178 1 270 . 1 1 30 30 GLN NE2 N 15 113.200 0.300 . 1 . . . . 30 GLN NE2 . 10178 1 271 . 1 1 30 30 GLN HE21 H 1 7.042 0.030 . 2 . . . . 30 GLN HE21 . 10178 1 272 . 1 1 30 30 GLN HE22 H 1 6.833 0.030 . 2 . . . . 30 GLN HE22 . 10178 1 273 . 1 1 30 30 GLN C C 13 178.292 0.300 . 1 . . . . 30 GLN C . 10178 1 274 . 1 1 31 31 HIS N N 15 118.694 0.300 . 1 . . . . 31 HIS N . 10178 1 275 . 1 1 31 31 HIS H H 1 7.558 0.030 . 1 . . . . 31 HIS H . 10178 1 276 . 1 1 31 31 HIS CA C 13 58.746 0.300 . 1 . . . . 31 HIS CA . 10178 1 277 . 1 1 31 31 HIS HA H 1 4.210 0.030 . 1 . . . . 31 HIS HA . 10178 1 278 . 1 1 31 31 HIS CB C 13 27.916 0.300 . 1 . . . . 31 HIS CB . 10178 1 279 . 1 1 31 31 HIS HB2 H 1 2.549 0.030 . 2 . . . . 31 HIS HB2 . 10178 1 280 . 1 1 31 31 HIS HB3 H 1 2.989 0.030 . 2 . . . . 31 HIS HB3 . 10178 1 281 . 1 1 31 31 HIS CD2 C 13 127.170 0.300 . 1 . . . . 31 HIS CD2 . 10178 1 282 . 1 1 31 31 HIS HD2 H 1 6.822 0.030 . 1 . . . . 31 HIS HD2 . 10178 1 283 . 1 1 31 31 HIS CE1 C 13 139.096 0.300 . 1 . . . . 31 HIS CE1 . 10178 1 284 . 1 1 31 31 HIS HE1 H 1 7.908 0.030 . 1 . . . . 31 HIS HE1 . 10178 1 285 . 1 1 31 31 HIS C C 13 177.522 0.300 . 1 . . . . 31 HIS C . 10178 1 286 . 1 1 32 32 TRP N N 15 122.468 0.300 . 1 . . . . 32 TRP N . 10178 1 287 . 1 1 32 32 TRP H H 1 8.802 0.030 . 1 . . . . 32 TRP H . 10178 1 288 . 1 1 32 32 TRP CA C 13 61.090 0.300 . 1 . . . . 32 TRP CA . 10178 1 289 . 1 1 32 32 TRP HA H 1 4.042 0.030 . 1 . . . . 32 TRP HA . 10178 1 290 . 1 1 32 32 TRP CB C 13 29.312 0.300 . 1 . . . . 32 TRP CB . 10178 1 291 . 1 1 32 32 TRP HB2 H 1 3.468 0.030 . 2 . . . . 32 TRP HB2 . 10178 1 292 . 1 1 32 32 TRP HB3 H 1 3.400 0.030 . 2 . . . . 32 TRP HB3 . 10178 1 293 . 1 1 32 32 TRP CD1 C 13 126.171 0.300 . 1 . . . . 32 TRP CD1 . 10178 1 294 . 1 1 32 32 TRP HD1 H 1 7.415 0.030 . 1 . . . . 32 TRP HD1 . 10178 1 295 . 1 1 32 32 TRP NE1 N 15 128.764 0.300 . 1 . . . . 32 TRP NE1 . 10178 1 296 . 1 1 32 32 TRP HE1 H 1 10.163 0.030 . 1 . . . . 32 TRP HE1 . 10178 1 297 . 1 1 32 32 TRP CE3 C 13 120.649 0.300 . 1 . . . . 32 TRP CE3 . 10178 1 298 . 1 1 32 32 TRP HE3 H 1 7.805 0.030 . 1 . . . . 32 TRP HE3 . 10178 1 299 . 1 1 32 32 TRP CZ2 C 13 114.978 0.300 . 1 . . . . 32 TRP CZ2 . 10178 1 300 . 1 1 32 32 TRP HZ2 H 1 7.614 0.030 . 1 . . . . 32 TRP HZ2 . 10178 1 301 . 1 1 32 32 TRP CZ3 C 13 122.383 0.300 . 1 . . . . 32 TRP CZ3 . 10178 1 302 . 1 1 32 32 TRP HZ3 H 1 7.199 0.030 . 1 . . . . 32 TRP HZ3 . 10178 1 303 . 1 1 32 32 TRP CH2 C 13 124.820 0.300 . 1 . . . . 32 TRP CH2 . 10178 1 304 . 1 1 32 32 TRP HH2 H 1 7.223 0.030 . 1 . . . . 32 TRP HH2 . 10178 1 305 . 1 1 32 32 TRP C C 13 177.947 0.300 . 1 . . . . 32 TRP C . 10178 1 306 . 1 1 33 33 ILE N N 15 116.053 0.300 . 1 . . . . 33 ILE N . 10178 1 307 . 1 1 33 33 ILE H H 1 7.288 0.030 . 1 . . . . 33 ILE H . 10178 1 308 . 1 1 33 33 ILE CA C 13 63.891 0.300 . 1 . . . . 33 ILE CA . 10178 1 309 . 1 1 33 33 ILE HA H 1 3.827 0.030 . 1 . . . . 33 ILE HA . 10178 1 310 . 1 1 33 33 ILE CB C 13 38.065 0.300 . 1 . . . . 33 ILE CB . 10178 1 311 . 1 1 33 33 ILE HB H 1 1.922 0.030 . 1 . . . . 33 ILE HB . 10178 1 312 . 1 1 33 33 ILE CG1 C 13 28.248 0.300 . 1 . . . . 33 ILE CG1 . 10178 1 313 . 1 1 33 33 ILE HG12 H 1 1.270 0.030 . 2 . . . . 33 ILE HG12 . 10178 1 314 . 1 1 33 33 ILE HG13 H 1 1.621 0.030 . 2 . . . . 33 ILE HG13 . 10178 1 315 . 1 1 33 33 ILE CG2 C 13 17.366 0.300 . 1 . . . . 33 ILE CG2 . 10178 1 316 . 1 1 33 33 ILE HG21 H 1 0.934 0.030 . 1 . . . . 33 ILE HG2 . 10178 1 317 . 1 1 33 33 ILE HG22 H 1 0.934 0.030 . 1 . . . . 33 ILE HG2 . 10178 1 318 . 1 1 33 33 ILE HG23 H 1 0.934 0.030 . 1 . . . . 33 ILE HG2 . 10178 1 319 . 1 1 33 33 ILE CD1 C 13 13.405 0.300 . 1 . . . . 33 ILE CD1 . 10178 1 320 . 1 1 33 33 ILE HD11 H 1 0.887 0.030 . 1 . . . . 33 ILE HD1 . 10178 1 321 . 1 1 33 33 ILE HD12 H 1 0.887 0.030 . 1 . . . . 33 ILE HD1 . 10178 1 322 . 1 1 33 33 ILE HD13 H 1 0.887 0.030 . 1 . . . . 33 ILE HD1 . 10178 1 323 . 1 1 33 33 ILE C C 13 177.979 0.300 . 1 . . . . 33 ILE C . 10178 1 324 . 1 1 34 34 THR N N 15 111.457 0.300 . 1 . . . . 34 THR N . 10178 1 325 . 1 1 34 34 THR H H 1 7.640 0.030 . 1 . . . . 34 THR H . 10178 1 326 . 1 1 34 34 THR CA C 13 64.307 0.300 . 1 . . . . 34 THR CA . 10178 1 327 . 1 1 34 34 THR HA H 1 3.990 0.030 . 1 . . . . 34 THR HA . 10178 1 328 . 1 1 34 34 THR CB C 13 69.088 0.300 . 1 . . . . 34 THR CB . 10178 1 329 . 1 1 34 34 THR HB H 1 3.947 0.030 . 1 . . . . 34 THR HB . 10178 1 330 . 1 1 34 34 THR CG2 C 13 20.941 0.300 . 1 . . . . 34 THR CG2 . 10178 1 331 . 1 1 34 34 THR HG21 H 1 1.128 0.030 . 1 . . . . 34 THR HG2 . 10178 1 332 . 1 1 34 34 THR HG22 H 1 1.128 0.030 . 1 . . . . 34 THR HG2 . 10178 1 333 . 1 1 34 34 THR HG23 H 1 1.128 0.030 . 1 . . . . 34 THR HG2 . 10178 1 334 . 1 1 34 34 THR C C 13 175.690 0.300 . 1 . . . . 34 THR C . 10178 1 335 . 1 1 35 35 HIS N N 15 118.326 0.300 . 1 . . . . 35 HIS N . 10178 1 336 . 1 1 35 35 HIS H H 1 7.247 0.030 . 1 . . . . 35 HIS H . 10178 1 337 . 1 1 35 35 HIS CA C 13 55.628 0.300 . 1 . . . . 35 HIS CA . 10178 1 338 . 1 1 35 35 HIS HA H 1 4.735 0.030 . 1 . . . . 35 HIS HA . 10178 1 339 . 1 1 35 35 HIS CB C 13 28.391 0.300 . 1 . . . . 35 HIS CB . 10178 1 340 . 1 1 35 35 HIS HB2 H 1 3.057 0.030 . 2 . . . . 35 HIS HB2 . 10178 1 341 . 1 1 35 35 HIS HB3 H 1 2.780 0.030 . 2 . . . . 35 HIS HB3 . 10178 1 342 . 1 1 35 35 HIS CD2 C 13 126.949 0.300 . 1 . . . . 35 HIS CD2 . 10178 1 343 . 1 1 35 35 HIS HD2 H 1 6.229 0.030 . 1 . . . . 35 HIS HD2 . 10178 1 344 . 1 1 35 35 HIS CE1 C 13 139.571 0.300 . 1 . . . . 35 HIS CE1 . 10178 1 345 . 1 1 35 35 HIS HE1 H 1 7.952 0.030 . 1 . . . . 35 HIS HE1 . 10178 1 346 . 1 1 35 35 HIS C C 13 175.573 0.300 . 1 . . . . 35 HIS C . 10178 1 347 . 1 1 36 36 THR N N 15 113.348 0.300 . 1 . . . . 36 THR N . 10178 1 348 . 1 1 36 36 THR H H 1 7.747 0.030 . 1 . . . . 36 THR H . 10178 1 349 . 1 1 36 36 THR CA C 13 62.742 0.300 . 1 . . . . 36 THR CA . 10178 1 350 . 1 1 36 36 THR HA H 1 4.251 0.030 . 1 . . . . 36 THR HA . 10178 1 351 . 1 1 36 36 THR CB C 13 69.711 0.300 . 1 . . . . 36 THR CB . 10178 1 352 . 1 1 36 36 THR HB H 1 4.244 0.030 . 1 . . . . 36 THR HB . 10178 1 353 . 1 1 36 36 THR CG2 C 13 21.544 0.300 . 1 . . . . 36 THR CG2 . 10178 1 354 . 1 1 36 36 THR HG21 H 1 1.157 0.030 . 1 . . . . 36 THR HG2 . 10178 1 355 . 1 1 36 36 THR HG22 H 1 1.157 0.030 . 1 . . . . 36 THR HG2 . 10178 1 356 . 1 1 36 36 THR HG23 H 1 1.157 0.030 . 1 . . . . 36 THR HG2 . 10178 1 357 . 1 1 36 36 THR C C 13 174.653 0.300 . 1 . . . . 36 THR C . 10178 1 358 . 1 1 37 37 ARG N N 15 122.448 0.300 . 1 . . . . 37 ARG N . 10178 1 359 . 1 1 37 37 ARG H H 1 8.143 0.030 . 1 . . . . 37 ARG H . 10178 1 360 . 1 1 37 37 ARG CA C 13 56.220 0.300 . 1 . . . . 37 ARG CA . 10178 1 361 . 1 1 37 37 ARG HA H 1 4.335 0.030 . 1 . . . . 37 ARG HA . 10178 1 362 . 1 1 37 37 ARG CB C 13 30.719 0.300 . 1 . . . . 37 ARG CB . 10178 1 363 . 1 1 37 37 ARG HB2 H 1 1.873 0.030 . 2 . . . . 37 ARG HB2 . 10178 1 364 . 1 1 37 37 ARG HB3 H 1 1.765 0.030 . 2 . . . . 37 ARG HB3 . 10178 1 365 . 1 1 37 37 ARG CG C 13 27.041 0.300 . 1 . . . . 37 ARG CG . 10178 1 366 . 1 1 37 37 ARG HG2 H 1 1.614 0.030 . 1 . . . . 37 ARG HG2 . 10178 1 367 . 1 1 37 37 ARG HG3 H 1 1.614 0.030 . 1 . . . . 37 ARG HG3 . 10178 1 368 . 1 1 37 37 ARG CD C 13 43.340 0.300 . 1 . . . . 37 ARG CD . 10178 1 369 . 1 1 37 37 ARG HD2 H 1 3.145 0.030 . 1 . . . . 37 ARG HD2 . 10178 1 370 . 1 1 37 37 ARG HD3 H 1 3.145 0.030 . 1 . . . . 37 ARG HD3 . 10178 1 371 . 1 1 37 37 ARG C C 13 176.124 0.300 . 1 . . . . 37 ARG C . 10178 1 372 . 1 1 38 38 GLU N N 15 121.219 0.300 . 1 . . . . 38 GLU N . 10178 1 373 . 1 1 38 38 GLU H H 1 8.216 0.030 . 1 . . . . 38 GLU H . 10178 1 374 . 1 1 38 38 GLU CA C 13 56.497 0.300 . 1 . . . . 38 GLU CA . 10178 1 375 . 1 1 38 38 GLU HA H 1 4.255 0.030 . 1 . . . . 38 GLU HA . 10178 1 376 . 1 1 38 38 GLU CB C 13 30.410 0.300 . 1 . . . . 38 GLU CB . 10178 1 377 . 1 1 38 38 GLU HB2 H 1 2.017 0.030 . 2 . . . . 38 GLU HB2 . 10178 1 378 . 1 1 38 38 GLU HB3 H 1 1.931 0.030 . 2 . . . . 38 GLU HB3 . 10178 1 379 . 1 1 38 38 GLU CG C 13 36.387 0.300 . 1 . . . . 38 GLU CG . 10178 1 380 . 1 1 38 38 GLU HG2 H 1 2.269 0.030 . 2 . . . . 38 GLU HG2 . 10178 1 381 . 1 1 38 38 GLU HG3 H 1 2.238 0.030 . 2 . . . . 38 GLU HG3 . 10178 1 382 . 1 1 38 38 GLU C C 13 176.132 0.300 . 1 . . . . 38 GLU C . 10178 1 383 . 1 1 39 39 LYS N N 15 123.433 0.300 . 1 . . . . 39 LYS N . 10178 1 384 . 1 1 39 39 LYS H H 1 8.290 0.030 . 1 . . . . 39 LYS H . 10178 1 385 . 1 1 39 39 LYS CA C 13 54.206 0.300 . 1 . . . . 39 LYS CA . 10178 1 386 . 1 1 39 39 LYS HA H 1 4.575 0.030 . 1 . . . . 39 LYS HA . 10178 1 387 . 1 1 39 39 LYS CB C 13 32.516 0.300 . 1 . . . . 39 LYS CB . 10178 1 388 . 1 1 39 39 LYS HB2 H 1 1.811 0.030 . 2 . . . . 39 LYS HB2 . 10178 1 389 . 1 1 39 39 LYS HB3 H 1 1.721 0.030 . 2 . . . . 39 LYS HB3 . 10178 1 390 . 1 1 39 39 LYS CG C 13 24.508 0.300 . 1 . . . . 39 LYS CG . 10178 1 391 . 1 1 39 39 LYS HG2 H 1 1.456 0.030 . 1 . . . . 39 LYS HG2 . 10178 1 392 . 1 1 39 39 LYS HG3 H 1 1.456 0.030 . 1 . . . . 39 LYS HG3 . 10178 1 393 . 1 1 39 39 LYS CD C 13 29.285 0.300 . 1 . . . . 39 LYS CD . 10178 1 394 . 1 1 39 39 LYS CE C 13 42.152 0.300 . 1 . . . . 39 LYS CE . 10178 1 395 . 1 1 39 39 LYS HE2 H 1 2.971 0.030 . 2 . . . . 39 LYS HE2 . 10178 1 396 . 1 1 39 39 LYS C C 13 174.396 0.300 . 1 . . . . 39 LYS C . 10178 1 397 . 1 1 40 40 PRO CA C 13 63.205 0.300 . 1 . . . . 40 PRO CA . 10178 1 398 . 1 1 40 40 PRO HA H 1 4.463 0.030 . 1 . . . . 40 PRO HA . 10178 1 399 . 1 1 40 40 PRO CB C 13 32.160 0.300 . 1 . . . . 40 PRO CB . 10178 1 400 . 1 1 40 40 PRO HB2 H 1 2.305 0.030 . 2 . . . . 40 PRO HB2 . 10178 1 401 . 1 1 40 40 PRO HB3 H 1 1.938 0.030 . 2 . . . . 40 PRO HB3 . 10178 1 402 . 1 1 40 40 PRO CG C 13 27.373 0.300 . 1 . . . . 40 PRO CG . 10178 1 403 . 1 1 40 40 PRO HG2 H 1 2.015 0.030 . 1 . . . . 40 PRO HG2 . 10178 1 404 . 1 1 40 40 PRO HG3 H 1 2.015 0.030 . 1 . . . . 40 PRO HG3 . 10178 1 405 . 1 1 40 40 PRO CD C 13 50.699 0.300 . 1 . . . . 40 PRO CD . 10178 1 406 . 1 1 40 40 PRO HD2 H 1 3.816 0.030 . 2 . . . . 40 PRO HD2 . 10178 1 407 . 1 1 40 40 PRO HD3 H 1 3.635 0.030 . 2 . . . . 40 PRO HD3 . 10178 1 stop_ save_