data_11394 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11394 _Entry.Title ; Solution structure of the 17th C2H2 type zinc finger domain of Zinc finger protein 347 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-09 _Entry.Accession_date 2010-09-09 _Entry.Last_release_date 2011-09-08 _Entry.Original_release_date 2011-09-08 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 K. Futami . . . 11394 2 S. Suzuki . . . 11394 3 Y. Muto . . . 11394 4 M. Inoue . . . 11394 5 T. Kigawa . . . 11394 6 T. Terada . . . 11394 7 M. Shirouzu . . . 11394 8 S. Yokoyama . . . 11394 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'Protein 3000' 'RIKEN Structural Genomics/Proteomics Initiative (RSGI)' . 11394 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11394 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 11394 '15N chemical shifts' 31 11394 '1H chemical shifts' 202 11394 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2011-09-08 2010-09-08 original author . 11394 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11394 _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 17th C2H2 type zinc finger domain of Zinc finger protein 347 ; _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 K. Futami . . . 11394 1 2 S. Suzuki . . . 11394 1 3 Y. Muto . . . 11394 1 4 M. Inoue . . . 11394 1 5 T. Kigawa . . . 11394 1 6 T. Terada . . . 11394 1 7 M. Shirouzu . . . 11394 1 8 S. Yokoyama . . . 11394 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11394 _Assembly.ID 1 _Assembly.Name 'Zinc finger protein 347' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'zinc finger domain' 1 $entity_1 A . yes native no no . . . 11394 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 11394 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 'zinc finger domain' 1 CYS 15 15 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 15 CYS SG . . . . ZN 11394 1 2 coordination single . 1 'zinc finger domain' 1 CYS 18 18 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 18 CYS SG . . . . ZN 11394 1 3 coordination single . 1 'zinc finger domain' 1 HIS 31 31 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 31 HIS NE2 . . . . ZN 11394 1 4 coordination single . 1 'zinc finger domain' 1 HIS 35 35 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 35 HIS NE2 . . . . ZN 11394 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 11394 1 . . 1 1 HIS 35 35 HE2 . 35 HIS HE2 11394 1 . . 1 1 CYS 15 15 HG . 15 CYS HG 11394 1 . . 1 1 CYS 18 18 HG . 18 CYS HG 11394 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2eq3 . . . . . . 11394 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11394 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'zinc finger domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGTGEKPYECNQCGK AFSVRSSLTTHQAIHTGKKP 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 2EQ3 . "Solution Structure Of The 17th C2h2 Type Zinc Finger Domain Of Zinc Finger Protein 347" . . . . . 100.00 46 100.00 100.00 1.26e-22 . . . . 11394 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'zinc finger domain' . 11394 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 . 11394 1 2 . SER . 11394 1 3 . SER . 11394 1 4 . GLY . 11394 1 5 . SER . 11394 1 6 . SER . 11394 1 7 . GLY . 11394 1 8 . THR . 11394 1 9 . GLY . 11394 1 10 . GLU . 11394 1 11 . LYS . 11394 1 12 . PRO . 11394 1 13 . TYR . 11394 1 14 . GLU . 11394 1 15 . CYS . 11394 1 16 . ASN . 11394 1 17 . GLN . 11394 1 18 . CYS . 11394 1 19 . GLY . 11394 1 20 . LYS . 11394 1 21 . ALA . 11394 1 22 . PHE . 11394 1 23 . SER . 11394 1 24 . VAL . 11394 1 25 . ARG . 11394 1 26 . SER . 11394 1 27 . SER . 11394 1 28 . LEU . 11394 1 29 . THR . 11394 1 30 . THR . 11394 1 31 . HIS . 11394 1 32 . GLN . 11394 1 33 . ALA . 11394 1 34 . ILE . 11394 1 35 . HIS . 11394 1 36 . THR . 11394 1 37 . GLY . 11394 1 38 . LYS . 11394 1 39 . LYS . 11394 1 40 . PRO . 11394 1 41 . SER . 11394 1 42 . GLY . 11394 1 43 . PRO . 11394 1 44 . SER . 11394 1 45 . SER . 11394 1 46 . GLY . 11394 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 11394 1 . SER 2 2 11394 1 . SER 3 3 11394 1 . GLY 4 4 11394 1 . SER 5 5 11394 1 . SER 6 6 11394 1 . GLY 7 7 11394 1 . THR 8 8 11394 1 . GLY 9 9 11394 1 . GLU 10 10 11394 1 . LYS 11 11 11394 1 . PRO 12 12 11394 1 . TYR 13 13 11394 1 . GLU 14 14 11394 1 . CYS 15 15 11394 1 . ASN 16 16 11394 1 . GLN 17 17 11394 1 . CYS 18 18 11394 1 . GLY 19 19 11394 1 . LYS 20 20 11394 1 . ALA 21 21 11394 1 . PHE 22 22 11394 1 . SER 23 23 11394 1 . VAL 24 24 11394 1 . ARG 25 25 11394 1 . SER 26 26 11394 1 . SER 27 27 11394 1 . LEU 28 28 11394 1 . THR 29 29 11394 1 . THR 30 30 11394 1 . HIS 31 31 11394 1 . GLN 32 32 11394 1 . ALA 33 33 11394 1 . ILE 34 34 11394 1 . HIS 35 35 11394 1 . THR 36 36 11394 1 . GLY 37 37 11394 1 . LYS 38 38 11394 1 . LYS 39 39 11394 1 . PRO 40 40 11394 1 . SER 41 41 11394 1 . GLY 42 42 11394 1 . PRO 43 43 11394 1 . SER 44 44 11394 1 . SER 45 45 11394 1 . GLY 46 46 11394 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 11394 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ZN . 11394 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 11394 _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 . . . . . . . . . . . . . . . . . . . . . 11394 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 11394 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P070115-19 . . . . . . 11394 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 11394 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-12-05 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/Zn/q+2 InChI InChI 1.02b 11394 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 11394 ZN [Zn++] SMILES CACTVS 3.341 11394 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11394 ZN [Zn+2] SMILES ACDLabs 10.04 11394 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11394 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11394 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 11394 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11394 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11394 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11394 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 20mM {d-Tris-HCl(pH7.0);} 100mM {NaCl;} 1mM {d-DTT;} 0.02% {NaN3;} 90% H2O, 10% D2O {;0.05mM} ZnCl2, 1mM IDA ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'zinc finger domain' . . . 1 $entity_1 . protein . . . mM . . . . 11394 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11394 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11394 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11394 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11394 1 6 ZnCl2 'natural abundance' . . . . . salt 0.05 . . mM . . . . 11394 1 7 IDA 'natural abundance' . . . . . salt 1 . . mM . . . . 11394 1 8 H2O . . . . . . solvent 90 . . % . . . . 11394 1 9 D2O . . . . . . solvent 10 . . % . . . . 11394 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 11394 _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 11394 1 pH 7.0 0.05 pH 11394 1 pressure 1 0.001 atm 11394 1 temperature 298 0.1 K 11394 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11394 _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 . . 11394 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11394 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11394 _Software.ID 2 _Software.Name NMRPipe _Software.Version 20060702 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio F.' . . 11394 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11394 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11394 _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.' . . 11394 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11394 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11394 _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.' . . 11394 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11394 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11394 _Software.ID 5 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 11394 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11394 5 'structure solution' 11394 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 11394 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 11394 _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 . 700 . . . 11394 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 11394 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11394 1 2 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11394 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 11394 _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 . . . . . . . . . 11394 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11394 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11394 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 11394 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11394 1 2 '3D 13C-separated NOESY' 1 $sample_1 isotropic 11394 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XWINNMR . . 11394 1 2 $NMRPipe . . 11394 1 3 $NMRView . . 11394 1 4 $Kujira . . 11394 1 5 $CYANA . . 11394 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 C C 13 174.454 0.300 . 1 . . . . 7 GLY C . 11394 1 2 . 1 1 7 7 GLY CA C 13 45.527 0.300 . 1 . . . . 7 GLY CA . 11394 1 3 . 1 1 8 8 THR H H 1 8.124 0.030 . 1 . . . . 8 THR H . 11394 1 4 . 1 1 8 8 THR HA H 1 4.350 0.030 . 1 . . . . 8 THR HA . 11394 1 5 . 1 1 8 8 THR HB H 1 4.282 0.030 . 1 . . . . 8 THR HB . 11394 1 6 . 1 1 8 8 THR HG21 H 1 1.189 0.030 . 1 . . . . 8 THR HG2 . 11394 1 7 . 1 1 8 8 THR HG22 H 1 1.189 0.030 . 1 . . . . 8 THR HG2 . 11394 1 8 . 1 1 8 8 THR HG23 H 1 1.189 0.030 . 1 . . . . 8 THR HG2 . 11394 1 9 . 1 1 8 8 THR C C 13 175.197 0.300 . 1 . . . . 8 THR C . 11394 1 10 . 1 1 8 8 THR CA C 13 61.952 0.300 . 1 . . . . 8 THR CA . 11394 1 11 . 1 1 8 8 THR CB C 13 69.874 0.300 . 1 . . . . 8 THR CB . 11394 1 12 . 1 1 8 8 THR CG2 C 13 21.490 0.300 . 1 . . . . 8 THR CG2 . 11394 1 13 . 1 1 8 8 THR N N 15 112.725 0.300 . 1 . . . . 8 THR N . 11394 1 14 . 1 1 9 9 GLY H H 1 8.425 0.030 . 1 . . . . 9 GLY H . 11394 1 15 . 1 1 9 9 GLY HA2 H 1 3.925 0.030 . 2 . . . . 9 GLY HA2 . 11394 1 16 . 1 1 9 9 GLY C C 13 174.082 0.300 . 1 . . . . 9 GLY C . 11394 1 17 . 1 1 9 9 GLY CA C 13 45.379 0.300 . 1 . . . . 9 GLY CA . 11394 1 18 . 1 1 9 9 GLY N N 15 110.868 0.300 . 1 . . . . 9 GLY N . 11394 1 19 . 1 1 10 10 GLU H H 1 8.201 0.030 . 1 . . . . 10 GLU H . 11394 1 20 . 1 1 10 10 GLU HA H 1 4.162 0.030 . 1 . . . . 10 GLU HA . 11394 1 21 . 1 1 10 10 GLU HB2 H 1 1.975 0.030 . 2 . . . . 10 GLU HB2 . 11394 1 22 . 1 1 10 10 GLU HB3 H 1 1.876 0.030 . 2 . . . . 10 GLU HB3 . 11394 1 23 . 1 1 10 10 GLU HG2 H 1 2.227 0.030 . 2 . . . . 10 GLU HG2 . 11394 1 24 . 1 1 10 10 GLU HG3 H 1 2.197 0.030 . 2 . . . . 10 GLU HG3 . 11394 1 25 . 1 1 10 10 GLU C C 13 176.483 0.300 . 1 . . . . 10 GLU C . 11394 1 26 . 1 1 10 10 GLU CA C 13 56.941 0.300 . 1 . . . . 10 GLU CA . 11394 1 27 . 1 1 10 10 GLU CB C 13 30.330 0.300 . 1 . . . . 10 GLU CB . 11394 1 28 . 1 1 10 10 GLU CG C 13 36.212 0.300 . 1 . . . . 10 GLU CG . 11394 1 29 . 1 1 10 10 GLU N N 15 120.195 0.300 . 1 . . . . 10 GLU N . 11394 1 30 . 1 1 11 11 LYS H H 1 8.290 0.030 . 1 . . . . 11 LYS H . 11394 1 31 . 1 1 11 11 LYS HA H 1 4.459 0.030 . 1 . . . . 11 LYS HA . 11394 1 32 . 1 1 11 11 LYS HB2 H 1 1.547 0.030 . 2 . . . . 11 LYS HB2 . 11394 1 33 . 1 1 11 11 LYS HB3 H 1 1.403 0.030 . 2 . . . . 11 LYS HB3 . 11394 1 34 . 1 1 11 11 LYS HG2 H 1 1.172 0.030 . 2 . . . . 11 LYS HG2 . 11394 1 35 . 1 1 11 11 LYS HG3 H 1 1.283 0.030 . 2 . . . . 11 LYS HG3 . 11394 1 36 . 1 1 11 11 LYS C C 13 173.720 0.300 . 1 . . . . 11 LYS C . 11394 1 37 . 1 1 11 11 LYS CA C 13 53.766 0.300 . 1 . . . . 11 LYS CA . 11394 1 38 . 1 1 11 11 LYS CB C 13 33.055 0.300 . 1 . . . . 11 LYS CB . 11394 1 39 . 1 1 11 11 LYS CD C 13 29.158 0.300 . 1 . . . . 11 LYS CD . 11394 1 40 . 1 1 11 11 LYS CE C 13 42.204 0.300 . 1 . . . . 11 LYS CE . 11394 1 41 . 1 1 11 11 LYS CG C 13 24.675 0.300 . 1 . . . . 11 LYS CG . 11394 1 42 . 1 1 11 11 LYS N N 15 121.678 0.300 . 1 . . . . 11 LYS N . 11394 1 43 . 1 1 12 12 PRO HA H 1 4.244 0.030 . 1 . . . . 12 PRO HA . 11394 1 44 . 1 1 12 12 PRO HB2 H 1 1.988 0.030 . 2 . . . . 12 PRO HB2 . 11394 1 45 . 1 1 12 12 PRO HB3 H 1 1.217 0.030 . 2 . . . . 12 PRO HB3 . 11394 1 46 . 1 1 12 12 PRO HD2 H 1 3.563 0.030 . 2 . . . . 12 PRO HD2 . 11394 1 47 . 1 1 12 12 PRO HG2 H 1 1.749 0.030 . 2 . . . . 12 PRO HG2 . 11394 1 48 . 1 1 12 12 PRO HG3 H 1 1.495 0.030 . 2 . . . . 12 PRO HG3 . 11394 1 49 . 1 1 12 12 PRO C C 13 176.375 0.300 . 1 . . . . 12 PRO C . 11394 1 50 . 1 1 12 12 PRO CA C 13 63.378 0.300 . 1 . . . . 12 PRO CA . 11394 1 51 . 1 1 12 12 PRO CB C 13 32.219 0.300 . 1 . . . . 12 PRO CB . 11394 1 52 . 1 1 12 12 PRO CD C 13 50.237 0.300 . 1 . . . . 12 PRO CD . 11394 1 53 . 1 1 12 12 PRO CG C 13 26.579 0.300 . 1 . . . . 12 PRO CG . 11394 1 54 . 1 1 13 13 TYR H H 1 7.861 0.030 . 1 . . . . 13 TYR H . 11394 1 55 . 1 1 13 13 TYR HA H 1 4.651 0.030 . 1 . . . . 13 TYR HA . 11394 1 56 . 1 1 13 13 TYR HB2 H 1 2.978 0.030 . 2 . . . . 13 TYR HB2 . 11394 1 57 . 1 1 13 13 TYR HB3 H 1 2.829 0.030 . 2 . . . . 13 TYR HB3 . 11394 1 58 . 1 1 13 13 TYR HD1 H 1 6.963 0.030 . 1 . . . . 13 TYR HD1 . 11394 1 59 . 1 1 13 13 TYR HD2 H 1 6.963 0.030 . 1 . . . . 13 TYR HD2 . 11394 1 60 . 1 1 13 13 TYR HE1 H 1 6.867 0.030 . 1 . . . . 13 TYR HE1 . 11394 1 61 . 1 1 13 13 TYR HE2 H 1 6.867 0.030 . 1 . . . . 13 TYR HE2 . 11394 1 62 . 1 1 13 13 TYR C C 13 174.548 0.300 . 1 . . . . 13 TYR C . 11394 1 63 . 1 1 13 13 TYR CA C 13 57.144 0.300 . 1 . . . . 13 TYR CA . 11394 1 64 . 1 1 13 13 TYR CB C 13 38.240 0.300 . 1 . . . . 13 TYR CB . 11394 1 65 . 1 1 13 13 TYR CD1 C 13 133.073 0.300 . 1 . . . . 13 TYR CD1 . 11394 1 66 . 1 1 13 13 TYR CD2 C 13 133.073 0.300 . 1 . . . . 13 TYR CD2 . 11394 1 67 . 1 1 13 13 TYR CE1 C 13 118.424 0.300 . 1 . . . . 13 TYR CE1 . 11394 1 68 . 1 1 13 13 TYR CE2 C 13 118.424 0.300 . 1 . . . . 13 TYR CE2 . 11394 1 69 . 1 1 13 13 TYR N N 15 118.382 0.300 . 1 . . . . 13 TYR N . 11394 1 70 . 1 1 14 14 GLU H H 1 8.541 0.030 . 1 . . . . 14 GLU H . 11394 1 71 . 1 1 14 14 GLU HA H 1 4.865 0.030 . 1 . . . . 14 GLU HA . 11394 1 72 . 1 1 14 14 GLU HB2 H 1 1.823 0.030 . 1 . . . . 14 GLU HB2 . 11394 1 73 . 1 1 14 14 GLU HB3 H 1 1.823 0.030 . 1 . . . . 14 GLU HB3 . 11394 1 74 . 1 1 14 14 GLU C C 13 175.252 0.300 . 1 . . . . 14 GLU C . 11394 1 75 . 1 1 14 14 GLU CA C 13 55.034 0.300 . 1 . . . . 14 GLU CA . 11394 1 76 . 1 1 14 14 GLU CB C 13 32.804 0.300 . 1 . . . . 14 GLU CB . 11394 1 77 . 1 1 14 14 GLU CG C 13 36.515 0.300 . 1 . . . . 14 GLU CG . 11394 1 78 . 1 1 14 14 GLU N N 15 124.342 0.300 . 1 . . . . 14 GLU N . 11394 1 79 . 1 1 15 15 CYS H H 1 9.228 0.030 . 1 . . . . 15 CYS H . 11394 1 80 . 1 1 15 15 CYS HA H 1 4.525 0.030 . 1 . . . . 15 CYS HA . 11394 1 81 . 1 1 15 15 CYS HB2 H 1 3.413 0.030 . 2 . . . . 15 CYS HB2 . 11394 1 82 . 1 1 15 15 CYS HB3 H 1 2.846 0.030 . 2 . . . . 15 CYS HB3 . 11394 1 83 . 1 1 15 15 CYS C C 13 176.819 0.300 . 1 . . . . 15 CYS C . 11394 1 84 . 1 1 15 15 CYS CA C 13 59.590 0.300 . 1 . . . . 15 CYS CA . 11394 1 85 . 1 1 15 15 CYS CB C 13 29.576 0.300 . 1 . . . . 15 CYS CB . 11394 1 86 . 1 1 15 15 CYS N N 15 126.384 0.300 . 1 . . . . 15 CYS N . 11394 1 87 . 1 1 16 16 ASN HA H 1 4.579 0.030 . 1 . . . . 16 ASN HA . 11394 1 88 . 1 1 16 16 ASN HB2 H 1 2.994 0.030 . 2 . . . . 16 ASN HB2 . 11394 1 89 . 1 1 16 16 ASN HB3 H 1 2.910 0.030 . 2 . . . . 16 ASN HB3 . 11394 1 90 . 1 1 16 16 ASN C C 13 175.305 0.300 . 1 . . . . 16 ASN C . 11394 1 91 . 1 1 16 16 ASN CA C 13 54.939 0.300 . 1 . . . . 16 ASN CA . 11394 1 92 . 1 1 16 16 ASN CB C 13 37.981 0.300 . 1 . . . . 16 ASN CB . 11394 1 93 . 1 1 17 17 GLN H H 1 8.845 0.030 . 1 . . . . 17 GLN H . 11394 1 94 . 1 1 17 17 GLN HA H 1 4.266 0.030 . 1 . . . . 17 GLN HA . 11394 1 95 . 1 1 17 17 GLN HB2 H 1 1.406 0.030 . 2 . . . . 17 GLN HB2 . 11394 1 96 . 1 1 17 17 GLN HB3 H 1 1.272 0.030 . 2 . . . . 17 GLN HB3 . 11394 1 97 . 1 1 17 17 GLN HG2 H 1 2.086 0.030 . 2 . . . . 17 GLN HG2 . 11394 1 98 . 1 1 17 17 GLN HG3 H 1 2.022 0.030 . 2 . . . . 17 GLN HG3 . 11394 1 99 . 1 1 17 17 GLN C C 13 176.560 0.300 . 1 . . . . 17 GLN C . 11394 1 100 . 1 1 17 17 GLN CA C 13 57.735 0.300 . 1 . . . . 17 GLN CA . 11394 1 101 . 1 1 17 17 GLN CB C 13 29.131 0.300 . 1 . . . . 17 GLN CB . 11394 1 102 . 1 1 17 17 GLN CG C 13 34.176 0.300 . 1 . . . . 17 GLN CG . 11394 1 103 . 1 1 17 17 GLN N N 15 120.209 0.300 . 1 . . . . 17 GLN N . 11394 1 104 . 1 1 18 18 CYS H H 1 7.878 0.030 . 1 . . . . 18 CYS H . 11394 1 105 . 1 1 18 18 CYS HA H 1 5.125 0.030 . 1 . . . . 18 CYS HA . 11394 1 106 . 1 1 18 18 CYS HB2 H 1 3.408 0.030 . 2 . . . . 18 CYS HB2 . 11394 1 107 . 1 1 18 18 CYS HB3 H 1 2.861 0.030 . 2 . . . . 18 CYS HB3 . 11394 1 108 . 1 1 18 18 CYS C C 13 175.971 0.300 . 1 . . . . 18 CYS C . 11394 1 109 . 1 1 18 18 CYS CA C 13 58.554 0.300 . 1 . . . . 18 CYS CA . 11394 1 110 . 1 1 18 18 CYS CB C 13 32.485 0.300 . 1 . . . . 18 CYS CB . 11394 1 111 . 1 1 18 18 CYS N N 15 115.308 0.300 . 1 . . . . 18 CYS N . 11394 1 112 . 1 1 19 19 GLY H H 1 8.185 0.030 . 1 . . . . 19 GLY H . 11394 1 113 . 1 1 19 19 GLY HA2 H 1 4.196 0.030 . 2 . . . . 19 GLY HA2 . 11394 1 114 . 1 1 19 19 GLY HA3 H 1 3.879 0.030 . 2 . . . . 19 GLY HA3 . 11394 1 115 . 1 1 19 19 GLY C C 13 173.764 0.300 . 1 . . . . 19 GLY C . 11394 1 116 . 1 1 19 19 GLY CA C 13 46.150 0.300 . 1 . . . . 19 GLY CA . 11394 1 117 . 1 1 19 19 GLY N N 15 113.034 0.300 . 1 . . . . 19 GLY N . 11394 1 118 . 1 1 20 20 LYS H H 1 7.953 0.030 . 1 . . . . 20 LYS H . 11394 1 119 . 1 1 20 20 LYS HA H 1 3.925 0.030 . 1 . . . . 20 LYS HA . 11394 1 120 . 1 1 20 20 LYS HB2 H 1 1.408 0.030 . 2 . . . . 20 LYS HB2 . 11394 1 121 . 1 1 20 20 LYS HB3 H 1 1.156 0.030 . 2 . . . . 20 LYS HB3 . 11394 1 122 . 1 1 20 20 LYS HE2 H 1 2.962 0.030 . 2 . . . . 20 LYS HE2 . 11394 1 123 . 1 1 20 20 LYS HE3 H 1 2.871 0.030 . 2 . . . . 20 LYS HE3 . 11394 1 124 . 1 1 20 20 LYS HG2 H 1 1.046 0.030 . 2 . . . . 20 LYS HG2 . 11394 1 125 . 1 1 20 20 LYS HG3 H 1 1.320 0.030 . 2 . . . . 20 LYS HG3 . 11394 1 126 . 1 1 20 20 LYS C C 13 173.729 0.300 . 1 . . . . 20 LYS C . 11394 1 127 . 1 1 20 20 LYS CA C 13 58.117 0.300 . 1 . . . . 20 LYS CA . 11394 1 128 . 1 1 20 20 LYS CB C 13 33.534 0.300 . 1 . . . . 20 LYS CB . 11394 1 129 . 1 1 20 20 LYS CD C 13 28.854 0.300 . 1 . . . . 20 LYS CD . 11394 1 130 . 1 1 20 20 LYS CE C 13 42.128 0.300 . 1 . . . . 20 LYS CE . 11394 1 131 . 1 1 20 20 LYS CG C 13 26.048 0.300 . 1 . . . . 20 LYS CG . 11394 1 132 . 1 1 20 20 LYS N N 15 123.033 0.300 . 1 . . . . 20 LYS N . 11394 1 133 . 1 1 21 21 ALA H H 1 7.750 0.030 . 1 . . . . 21 ALA H . 11394 1 134 . 1 1 21 21 ALA HA H 1 5.119 0.030 . 1 . . . . 21 ALA HA . 11394 1 135 . 1 1 21 21 ALA HB1 H 1 1.203 0.030 . 1 . . . . 21 ALA HB . 11394 1 136 . 1 1 21 21 ALA HB2 H 1 1.203 0.030 . 1 . . . . 21 ALA HB . 11394 1 137 . 1 1 21 21 ALA HB3 H 1 1.203 0.030 . 1 . . . . 21 ALA HB . 11394 1 138 . 1 1 21 21 ALA C C 13 176.213 0.300 . 1 . . . . 21 ALA C . 11394 1 139 . 1 1 21 21 ALA CA C 13 50.452 0.300 . 1 . . . . 21 ALA CA . 11394 1 140 . 1 1 21 21 ALA CB C 13 22.338 0.300 . 1 . . . . 21 ALA CB . 11394 1 141 . 1 1 21 21 ALA N N 15 124.217 0.300 . 1 . . . . 21 ALA N . 11394 1 142 . 1 1 22 22 PHE H H 1 8.649 0.030 . 1 . . . . 22 PHE H . 11394 1 143 . 1 1 22 22 PHE HB2 H 1 3.365 0.030 . 2 . . . . 22 PHE HB2 . 11394 1 144 . 1 1 22 22 PHE HB3 H 1 2.676 0.030 . 2 . . . . 22 PHE HB3 . 11394 1 145 . 1 1 22 22 PHE HD1 H 1 7.220 0.030 . 1 . . . . 22 PHE HD1 . 11394 1 146 . 1 1 22 22 PHE HD2 H 1 7.220 0.030 . 1 . . . . 22 PHE HD2 . 11394 1 147 . 1 1 22 22 PHE HE1 H 1 6.833 0.030 . 1 . . . . 22 PHE HE1 . 11394 1 148 . 1 1 22 22 PHE HE2 H 1 6.833 0.030 . 1 . . . . 22 PHE HE2 . 11394 1 149 . 1 1 22 22 PHE HZ H 1 6.305 0.030 . 1 . . . . 22 PHE HZ . 11394 1 150 . 1 1 22 22 PHE C C 13 175.497 0.300 . 1 . . . . 22 PHE C . 11394 1 151 . 1 1 22 22 PHE CA C 13 57.222 0.300 . 1 . . . . 22 PHE CA . 11394 1 152 . 1 1 22 22 PHE CB C 13 43.867 0.300 . 1 . . . . 22 PHE CB . 11394 1 153 . 1 1 22 22 PHE CD1 C 13 132.438 0.300 . 1 . . . . 22 PHE CD1 . 11394 1 154 . 1 1 22 22 PHE CD2 C 13 132.438 0.300 . 1 . . . . 22 PHE CD2 . 11394 1 155 . 1 1 22 22 PHE CE1 C 13 130.676 0.300 . 1 . . . . 22 PHE CE1 . 11394 1 156 . 1 1 22 22 PHE CE2 C 13 130.676 0.300 . 1 . . . . 22 PHE CE2 . 11394 1 157 . 1 1 22 22 PHE CZ C 13 128.768 0.300 . 1 . . . . 22 PHE CZ . 11394 1 158 . 1 1 22 22 PHE N N 15 116.743 0.300 . 1 . . . . 22 PHE N . 11394 1 159 . 1 1 23 23 SER HA H 1 4.666 0.030 . 1 . . . . 23 SER HA . 11394 1 160 . 1 1 23 23 SER HB2 H 1 4.079 0.030 . 2 . . . . 23 SER HB2 . 11394 1 161 . 1 1 23 23 SER C C 13 173.820 0.300 . 1 . . . . 23 SER C . 11394 1 162 . 1 1 23 23 SER CA C 13 60.457 0.300 . 1 . . . . 23 SER CA . 11394 1 163 . 1 1 23 23 SER CB C 13 64.271 0.300 . 1 . . . . 23 SER CB . 11394 1 164 . 1 1 24 24 VAL H H 1 7.369 0.030 . 1 . . . . 24 VAL H . 11394 1 165 . 1 1 24 24 VAL HA H 1 4.604 0.030 . 1 . . . . 24 VAL HA . 11394 1 166 . 1 1 24 24 VAL HB H 1 2.177 0.030 . 1 . . . . 24 VAL HB . 11394 1 167 . 1 1 24 24 VAL HG11 H 1 1.033 0.030 . 1 . . . . 24 VAL HG1 . 11394 1 168 . 1 1 24 24 VAL HG12 H 1 1.033 0.030 . 1 . . . . 24 VAL HG1 . 11394 1 169 . 1 1 24 24 VAL HG13 H 1 1.033 0.030 . 1 . . . . 24 VAL HG1 . 11394 1 170 . 1 1 24 24 VAL HG21 H 1 0.968 0.030 . 1 . . . . 24 VAL HG2 . 11394 1 171 . 1 1 24 24 VAL HG22 H 1 0.968 0.030 . 1 . . . . 24 VAL HG2 . 11394 1 172 . 1 1 24 24 VAL HG23 H 1 0.968 0.030 . 1 . . . . 24 VAL HG2 . 11394 1 173 . 1 1 24 24 VAL C C 13 176.242 0.300 . 1 . . . . 24 VAL C . 11394 1 174 . 1 1 24 24 VAL CA C 13 60.147 0.300 . 1 . . . . 24 VAL CA . 11394 1 175 . 1 1 24 24 VAL CB C 13 35.076 0.300 . 1 . . . . 24 VAL CB . 11394 1 176 . 1 1 24 24 VAL CG1 C 13 22.036 0.300 . 2 . . . . 24 VAL CG1 . 11394 1 177 . 1 1 24 24 VAL CG2 C 13 20.203 0.300 . 2 . . . . 24 VAL CG2 . 11394 1 178 . 1 1 24 24 VAL N N 15 115.857 0.300 . 1 . . . . 24 VAL N . 11394 1 179 . 1 1 25 25 ARG H H 1 8.558 0.030 . 1 . . . . 25 ARG H . 11394 1 180 . 1 1 25 25 ARG HB2 H 1 1.497 0.030 . 2 . . . . 25 ARG HB2 . 11394 1 181 . 1 1 25 25 ARG HB3 H 1 1.030 0.030 . 2 . . . . 25 ARG HB3 . 11394 1 182 . 1 1 25 25 ARG HD2 H 1 2.999 0.030 . 2 . . . . 25 ARG HD2 . 11394 1 183 . 1 1 25 25 ARG HG2 H 1 1.157 0.030 . 2 . . . . 25 ARG HG2 . 11394 1 184 . 1 1 25 25 ARG HG3 H 1 1.300 0.030 . 2 . . . . 25 ARG HG3 . 11394 1 185 . 1 1 25 25 ARG C C 13 178.539 0.300 . 1 . . . . 25 ARG C . 11394 1 186 . 1 1 25 25 ARG CA C 13 60.158 0.300 . 1 . . . . 25 ARG CA . 11394 1 187 . 1 1 25 25 ARG CB C 13 29.252 0.300 . 1 . . . . 25 ARG CB . 11394 1 188 . 1 1 25 25 ARG CD C 13 43.040 0.300 . 1 . . . . 25 ARG CD . 11394 1 189 . 1 1 25 25 ARG CG C 13 27.406 0.300 . 1 . . . . 25 ARG CG . 11394 1 190 . 1 1 25 25 ARG N N 15 128.396 0.300 . 1 . . . . 25 ARG N . 11394 1 191 . 1 1 26 26 SER HA H 1 4.076 0.030 . 1 . . . . 26 SER HA . 11394 1 192 . 1 1 26 26 SER HB2 H 1 3.814 0.030 . 2 . . . . 26 SER HB2 . 11394 1 193 . 1 1 26 26 SER HB3 H 1 3.880 0.030 . 2 . . . . 26 SER HB3 . 11394 1 194 . 1 1 26 26 SER C C 13 176.974 0.300 . 1 . . . . 26 SER C . 11394 1 195 . 1 1 26 26 SER CA C 13 60.921 0.300 . 1 . . . . 26 SER CA . 11394 1 196 . 1 1 26 26 SER CB C 13 61.641 0.300 . 1 . . . . 26 SER CB . 11394 1 197 . 1 1 27 27 SER H H 1 7.090 0.030 . 1 . . . . 27 SER H . 11394 1 198 . 1 1 27 27 SER HA H 1 4.201 0.030 . 1 . . . . 27 SER HA . 11394 1 199 . 1 1 27 27 SER HB2 H 1 3.982 0.030 . 2 . . . . 27 SER HB2 . 11394 1 200 . 1 1 27 27 SER HB3 H 1 3.857 0.030 . 2 . . . . 27 SER HB3 . 11394 1 201 . 1 1 27 27 SER C C 13 176.050 0.300 . 1 . . . . 27 SER C . 11394 1 202 . 1 1 27 27 SER CA C 13 61.105 0.300 . 1 . . . . 27 SER CA . 11394 1 203 . 1 1 27 27 SER CB C 13 62.567 0.300 . 1 . . . . 27 SER CB . 11394 1 204 . 1 1 27 27 SER N N 15 117.735 0.300 . 1 . . . . 27 SER N . 11394 1 205 . 1 1 28 28 LEU H H 1 6.938 0.030 . 1 . . . . 28 LEU H . 11394 1 206 . 1 1 28 28 LEU HA H 1 3.294 0.030 . 1 . . . . 28 LEU HA . 11394 1 207 . 1 1 28 28 LEU HB2 H 1 2.099 0.030 . 2 . . . . 28 LEU HB2 . 11394 1 208 . 1 1 28 28 LEU HB3 H 1 1.206 0.030 . 2 . . . . 28 LEU HB3 . 11394 1 209 . 1 1 28 28 LEU HD11 H 1 1.005 0.030 . 1 . . . . 28 LEU HD1 . 11394 1 210 . 1 1 28 28 LEU HD12 H 1 1.005 0.030 . 1 . . . . 28 LEU HD1 . 11394 1 211 . 1 1 28 28 LEU HD13 H 1 1.005 0.030 . 1 . . . . 28 LEU HD1 . 11394 1 212 . 1 1 28 28 LEU HD21 H 1 0.942 0.030 . 1 . . . . 28 LEU HD2 . 11394 1 213 . 1 1 28 28 LEU HD22 H 1 0.942 0.030 . 1 . . . . 28 LEU HD2 . 11394 1 214 . 1 1 28 28 LEU HD23 H 1 0.942 0.030 . 1 . . . . 28 LEU HD2 . 11394 1 215 . 1 1 28 28 LEU HG H 1 1.454 0.030 . 1 . . . . 28 LEU HG . 11394 1 216 . 1 1 28 28 LEU C C 13 177.603 0.300 . 1 . . . . 28 LEU C . 11394 1 217 . 1 1 28 28 LEU CA C 13 57.833 0.300 . 1 . . . . 28 LEU CA . 11394 1 218 . 1 1 28 28 LEU CB C 13 39.837 0.300 . 1 . . . . 28 LEU CB . 11394 1 219 . 1 1 28 28 LEU CD1 C 13 22.783 0.300 . 2 . . . . 28 LEU CD1 . 11394 1 220 . 1 1 28 28 LEU CD2 C 13 26.406 0.300 . 2 . . . . 28 LEU CD2 . 11394 1 221 . 1 1 28 28 LEU CG C 13 27.545 0.300 . 1 . . . . 28 LEU CG . 11394 1 222 . 1 1 28 28 LEU N N 15 124.121 0.300 . 1 . . . . 28 LEU N . 11394 1 223 . 1 1 29 29 THR H H 1 8.271 0.030 . 1 . . . . 29 THR H . 11394 1 224 . 1 1 29 29 THR HA H 1 3.921 0.030 . 1 . . . . 29 THR HA . 11394 1 225 . 1 1 29 29 THR HB H 1 4.136 0.030 . 1 . . . . 29 THR HB . 11394 1 226 . 1 1 29 29 THR HG21 H 1 1.151 0.030 . 1 . . . . 29 THR HG2 . 11394 1 227 . 1 1 29 29 THR HG22 H 1 1.151 0.030 . 1 . . . . 29 THR HG2 . 11394 1 228 . 1 1 29 29 THR HG23 H 1 1.151 0.030 . 1 . . . . 29 THR HG2 . 11394 1 229 . 1 1 29 29 THR C C 13 177.469 0.300 . 1 . . . . 29 THR C . 11394 1 230 . 1 1 29 29 THR CA C 13 66.433 0.300 . 1 . . . . 29 THR CA . 11394 1 231 . 1 1 29 29 THR CB C 13 68.161 0.300 . 1 . . . . 29 THR CB . 11394 1 232 . 1 1 29 29 THR CG2 C 13 22.253 0.300 . 1 . . . . 29 THR CG2 . 11394 1 233 . 1 1 29 29 THR N N 15 116.040 0.300 . 1 . . . . 29 THR N . 11394 1 234 . 1 1 30 30 THR H H 1 7.856 0.030 . 1 . . . . 30 THR H . 11394 1 235 . 1 1 30 30 THR HA H 1 3.870 0.030 . 1 . . . . 30 THR HA . 11394 1 236 . 1 1 30 30 THR HB H 1 4.017 0.030 . 1 . . . . 30 THR HB . 11394 1 237 . 1 1 30 30 THR HG21 H 1 1.187 0.030 . 1 . . . . 30 THR HG2 . 11394 1 238 . 1 1 30 30 THR HG22 H 1 1.187 0.030 . 1 . . . . 30 THR HG2 . 11394 1 239 . 1 1 30 30 THR HG23 H 1 1.187 0.030 . 1 . . . . 30 THR HG2 . 11394 1 240 . 1 1 30 30 THR C C 13 176.331 0.300 . 1 . . . . 30 THR C . 11394 1 241 . 1 1 30 30 THR CA C 13 66.311 0.300 . 1 . . . . 30 THR CA . 11394 1 242 . 1 1 30 30 THR CB C 13 68.765 0.300 . 1 . . . . 30 THR CB . 11394 1 243 . 1 1 30 30 THR CG2 C 13 22.001 0.300 . 1 . . . . 30 THR CG2 . 11394 1 244 . 1 1 30 30 THR N N 15 117.530 0.300 . 1 . . . . 30 THR N . 11394 1 245 . 1 1 31 31 HIS H H 1 7.433 0.030 . 1 . . . . 31 HIS H . 11394 1 246 . 1 1 31 31 HIS HA H 1 4.177 0.030 . 1 . . . . 31 HIS HA . 11394 1 247 . 1 1 31 31 HIS HB2 H 1 3.193 0.030 . 2 . . . . 31 HIS HB2 . 11394 1 248 . 1 1 31 31 HIS HB3 H 1 2.932 0.030 . 2 . . . . 31 HIS HB3 . 11394 1 249 . 1 1 31 31 HIS HD2 H 1 6.943 0.030 . 1 . . . . 31 HIS HD2 . 11394 1 250 . 1 1 31 31 HIS HE1 H 1 7.998 0.030 . 1 . . . . 31 HIS HE1 . 11394 1 251 . 1 1 31 31 HIS C C 13 175.989 0.300 . 1 . . . . 31 HIS C . 11394 1 252 . 1 1 31 31 HIS CA C 13 59.334 0.300 . 1 . . . . 31 HIS CA . 11394 1 253 . 1 1 31 31 HIS CB C 13 28.626 0.300 . 1 . . . . 31 HIS CB . 11394 1 254 . 1 1 31 31 HIS CD2 C 13 127.126 0.300 . 1 . . . . 31 HIS CD2 . 11394 1 255 . 1 1 31 31 HIS CE1 C 13 139.695 0.300 . 1 . . . . 31 HIS CE1 . 11394 1 256 . 1 1 31 31 HIS N N 15 121.436 0.300 . 1 . . . . 31 HIS N . 11394 1 257 . 1 1 32 32 GLN H H 1 8.360 0.030 . 1 . . . . 32 GLN H . 11394 1 258 . 1 1 32 32 GLN HA H 1 3.662 0.030 . 1 . . . . 32 GLN HA . 11394 1 259 . 1 1 32 32 GLN HB2 H 1 2.306 0.030 . 2 . . . . 32 GLN HB2 . 11394 1 260 . 1 1 32 32 GLN HB3 H 1 2.177 0.030 . 2 . . . . 32 GLN HB3 . 11394 1 261 . 1 1 32 32 GLN HE21 H 1 7.023 0.030 . 2 . . . . 32 GLN HE21 . 11394 1 262 . 1 1 32 32 GLN HE22 H 1 7.532 0.030 . 2 . . . . 32 GLN HE22 . 11394 1 263 . 1 1 32 32 GLN HG2 H 1 2.814 0.030 . 1 . . . . 32 GLN HG2 . 11394 1 264 . 1 1 32 32 GLN HG3 H 1 2.814 0.030 . 1 . . . . 32 GLN HG3 . 11394 1 265 . 1 1 32 32 GLN C C 13 177.216 0.300 . 1 . . . . 32 GLN C . 11394 1 266 . 1 1 32 32 GLN CA C 13 59.361 0.300 . 1 . . . . 32 GLN CA . 11394 1 267 . 1 1 32 32 GLN CB C 13 28.203 0.300 . 1 . . . . 32 GLN CB . 11394 1 268 . 1 1 32 32 GLN CG C 13 35.523 0.300 . 1 . . . . 32 GLN CG . 11394 1 269 . 1 1 32 32 GLN N N 15 115.172 0.300 . 1 . . . . 32 GLN N . 11394 1 270 . 1 1 32 32 GLN NE2 N 15 112.440 0.300 . 1 . . . . 32 GLN NE2 . 11394 1 271 . 1 1 33 33 ALA H H 1 7.065 0.030 . 1 . . . . 33 ALA H . 11394 1 272 . 1 1 33 33 ALA HA H 1 4.163 0.030 . 1 . . . . 33 ALA HA . 11394 1 273 . 1 1 33 33 ALA HB1 H 1 1.426 0.030 . 1 . . . . 33 ALA HB . 11394 1 274 . 1 1 33 33 ALA HB2 H 1 1.426 0.030 . 1 . . . . 33 ALA HB . 11394 1 275 . 1 1 33 33 ALA HB3 H 1 1.426 0.030 . 1 . . . . 33 ALA HB . 11394 1 276 . 1 1 33 33 ALA C C 13 179.709 0.300 . 1 . . . . 33 ALA C . 11394 1 277 . 1 1 33 33 ALA CA C 13 54.304 0.300 . 1 . . . . 33 ALA CA . 11394 1 278 . 1 1 33 33 ALA CB C 13 18.363 0.300 . 1 . . . . 33 ALA CB . 11394 1 279 . 1 1 33 33 ALA N N 15 120.630 0.300 . 1 . . . . 33 ALA N . 11394 1 280 . 1 1 34 34 ILE H H 1 7.769 0.030 . 1 . . . . 34 ILE H . 11394 1 281 . 1 1 34 34 ILE HA H 1 3.957 0.030 . 1 . . . . 34 ILE HA . 11394 1 282 . 1 1 34 34 ILE HB H 1 1.677 0.030 . 1 . . . . 34 ILE HB . 11394 1 283 . 1 1 34 34 ILE HD11 H 1 0.686 0.030 . 1 . . . . 34 ILE HD1 . 11394 1 284 . 1 1 34 34 ILE HD12 H 1 0.686 0.030 . 1 . . . . 34 ILE HD1 . 11394 1 285 . 1 1 34 34 ILE HD13 H 1 0.686 0.030 . 1 . . . . 34 ILE HD1 . 11394 1 286 . 1 1 34 34 ILE HG12 H 1 0.936 0.030 . 2 . . . . 34 ILE HG12 . 11394 1 287 . 1 1 34 34 ILE HG13 H 1 0.779 0.030 . 2 . . . . 34 ILE HG13 . 11394 1 288 . 1 1 34 34 ILE HG21 H 1 0.553 0.030 . 1 . . . . 34 ILE HG2 . 11394 1 289 . 1 1 34 34 ILE HG22 H 1 0.553 0.030 . 1 . . . . 34 ILE HG2 . 11394 1 290 . 1 1 34 34 ILE HG23 H 1 0.553 0.030 . 1 . . . . 34 ILE HG2 . 11394 1 291 . 1 1 34 34 ILE C C 13 177.466 0.300 . 1 . . . . 34 ILE C . 11394 1 292 . 1 1 34 34 ILE CA C 13 62.904 0.300 . 1 . . . . 34 ILE CA . 11394 1 293 . 1 1 34 34 ILE CB C 13 37.753 0.300 . 1 . . . . 34 ILE CB . 11394 1 294 . 1 1 34 34 ILE CD1 C 13 14.337 0.300 . 1 . . . . 34 ILE CD1 . 11394 1 295 . 1 1 34 34 ILE CG1 C 13 26.771 0.300 . 1 . . . . 34 ILE CG1 . 11394 1 296 . 1 1 34 34 ILE CG2 C 13 16.468 0.300 . 1 . . . . 34 ILE CG2 . 11394 1 297 . 1 1 34 34 ILE N N 15 115.335 0.300 . 1 . . . . 34 ILE N . 11394 1 298 . 1 1 35 35 HIS H H 1 7.223 0.030 . 1 . . . . 35 HIS H . 11394 1 299 . 1 1 35 35 HIS HA H 1 4.817 0.030 . 1 . . . . 35 HIS HA . 11394 1 300 . 1 1 35 35 HIS HB2 H 1 3.279 0.030 . 2 . . . . 35 HIS HB2 . 11394 1 301 . 1 1 35 35 HIS HB3 H 1 3.211 0.030 . 2 . . . . 35 HIS HB3 . 11394 1 302 . 1 1 35 35 HIS HD2 H 1 6.703 0.030 . 1 . . . . 35 HIS HD2 . 11394 1 303 . 1 1 35 35 HIS HE1 H 1 8.038 0.030 . 1 . . . . 35 HIS HE1 . 11394 1 304 . 1 1 35 35 HIS C C 13 175.637 0.300 . 1 . . . . 35 HIS C . 11394 1 305 . 1 1 35 35 HIS CA C 13 55.156 0.300 . 1 . . . . 35 HIS CA . 11394 1 306 . 1 1 35 35 HIS CB C 13 28.586 0.300 . 1 . . . . 35 HIS CB . 11394 1 307 . 1 1 35 35 HIS CD2 C 13 127.569 0.300 . 1 . . . . 35 HIS CD2 . 11394 1 308 . 1 1 35 35 HIS CE1 C 13 140.114 0.300 . 1 . . . . 35 HIS CE1 . 11394 1 309 . 1 1 35 35 HIS N N 15 117.655 0.300 . 1 . . . . 35 HIS N . 11394 1 310 . 1 1 36 36 THR H H 1 7.738 0.030 . 1 . . . . 36 THR H . 11394 1 311 . 1 1 36 36 THR HA H 1 4.327 0.030 . 1 . . . . 36 THR HA . 11394 1 312 . 1 1 36 36 THR HG21 H 1 1.231 0.030 . 1 . . . . 36 THR HG2 . 11394 1 313 . 1 1 36 36 THR HG22 H 1 1.231 0.030 . 1 . . . . 36 THR HG2 . 11394 1 314 . 1 1 36 36 THR HG23 H 1 1.231 0.030 . 1 . . . . 36 THR HG2 . 11394 1 315 . 1 1 36 36 THR C C 13 175.324 0.300 . 1 . . . . 36 THR C . 11394 1 316 . 1 1 36 36 THR CA C 13 62.538 0.300 . 1 . . . . 36 THR CA . 11394 1 317 . 1 1 36 36 THR CB C 13 69.642 0.300 . 1 . . . . 36 THR CB . 11394 1 318 . 1 1 36 36 THR CG2 C 13 21.733 0.300 . 1 . . . . 36 THR CG2 . 11394 1 319 . 1 1 36 36 THR N N 15 112.177 0.300 . 1 . . . . 36 THR N . 11394 1 320 . 1 1 37 37 GLY H H 1 8.259 0.030 . 1 . . . . 37 GLY H . 11394 1 321 . 1 1 37 37 GLY HA2 H 1 3.961 0.030 . 1 . . . . 37 GLY HA2 . 11394 1 322 . 1 1 37 37 GLY HA3 H 1 3.961 0.030 . 1 . . . . 37 GLY HA3 . 11394 1 323 . 1 1 37 37 GLY C C 13 173.839 0.300 . 1 . . . . 37 GLY C . 11394 1 324 . 1 1 37 37 GLY CA C 13 45.380 0.300 . 1 . . . . 37 GLY CA . 11394 1 325 . 1 1 37 37 GLY N N 15 110.796 0.300 . 1 . . . . 37 GLY N . 11394 1 326 . 1 1 38 38 LYS H H 1 8.057 0.030 . 1 . . . . 38 LYS H . 11394 1 327 . 1 1 38 38 LYS HA H 1 4.317 0.030 . 1 . . . . 38 LYS HA . 11394 1 328 . 1 1 38 38 LYS HB2 H 1 1.764 0.030 . 2 . . . . 38 LYS HB2 . 11394 1 329 . 1 1 38 38 LYS HB3 H 1 1.686 0.030 . 2 . . . . 38 LYS HB3 . 11394 1 330 . 1 1 38 38 LYS HD2 H 1 1.636 0.030 . 1 . . . . 38 LYS HD2 . 11394 1 331 . 1 1 38 38 LYS HD3 H 1 1.636 0.030 . 1 . . . . 38 LYS HD3 . 11394 1 332 . 1 1 38 38 LYS HE2 H 1 2.962 0.030 . 2 . . . . 38 LYS HE2 . 11394 1 333 . 1 1 38 38 LYS HG2 H 1 1.376 0.030 . 1 . . . . 38 LYS HG2 . 11394 1 334 . 1 1 38 38 LYS HG3 H 1 1.376 0.030 . 1 . . . . 38 LYS HG3 . 11394 1 335 . 1 1 38 38 LYS C C 13 176.327 0.300 . 1 . . . . 38 LYS C . 11394 1 336 . 1 1 38 38 LYS CA C 13 55.967 0.300 . 1 . . . . 38 LYS CA . 11394 1 337 . 1 1 38 38 LYS CB C 13 33.185 0.300 . 1 . . . . 38 LYS CB . 11394 1 338 . 1 1 38 38 LYS CD C 13 28.984 0.300 . 1 . . . . 38 LYS CD . 11394 1 339 . 1 1 38 38 LYS CE C 13 42.256 0.300 . 1 . . . . 38 LYS CE . 11394 1 340 . 1 1 38 38 LYS CG C 13 24.642 0.300 . 1 . . . . 38 LYS CG . 11394 1 341 . 1 1 38 38 LYS N N 15 120.899 0.300 . 1 . . . . 38 LYS N . 11394 1 342 . 1 1 39 39 LYS H H 1 8.396 0.030 . 1 . . . . 39 LYS H . 11394 1 343 . 1 1 39 39 LYS HA H 1 4.563 0.030 . 1 . . . . 39 LYS HA . 11394 1 344 . 1 1 39 39 LYS HB2 H 1 1.708 0.030 . 2 . . . . 39 LYS HB2 . 11394 1 345 . 1 1 39 39 LYS HB3 H 1 1.793 0.030 . 2 . . . . 39 LYS HB3 . 11394 1 346 . 1 1 39 39 LYS HD2 H 1 1.661 0.030 . 1 . . . . 39 LYS HD2 . 11394 1 347 . 1 1 39 39 LYS HD3 H 1 1.661 0.030 . 1 . . . . 39 LYS HD3 . 11394 1 348 . 1 1 39 39 LYS HE2 H 1 2.996 0.030 . 2 . . . . 39 LYS HE2 . 11394 1 349 . 1 1 39 39 LYS HG2 H 1 1.453 0.030 . 1 . . . . 39 LYS HG2 . 11394 1 350 . 1 1 39 39 LYS HG3 H 1 1.453 0.030 . 1 . . . . 39 LYS HG3 . 11394 1 351 . 1 1 39 39 LYS C C 13 174.644 0.300 . 1 . . . . 39 LYS C . 11394 1 352 . 1 1 39 39 LYS CA C 13 54.229 0.300 . 1 . . . . 39 LYS CA . 11394 1 353 . 1 1 39 39 LYS CB C 13 32.508 0.300 . 1 . . . . 39 LYS CB . 11394 1 354 . 1 1 39 39 LYS CD C 13 29.165 0.300 . 1 . . . . 39 LYS CD . 11394 1 355 . 1 1 39 39 LYS CE C 13 42.166 0.300 . 1 . . . . 39 LYS CE . 11394 1 356 . 1 1 39 39 LYS CG C 13 24.529 0.300 . 1 . . . . 39 LYS CG . 11394 1 357 . 1 1 39 39 LYS N N 15 124.726 0.300 . 1 . . . . 39 LYS N . 11394 1 358 . 1 1 40 40 PRO HA H 1 4.438 0.030 . 1 . . . . 40 PRO HA . 11394 1 359 . 1 1 40 40 PRO HB2 H 1 1.965 0.030 . 2 . . . . 40 PRO HB2 . 11394 1 360 . 1 1 40 40 PRO HB3 H 1 2.278 0.030 . 2 . . . . 40 PRO HB3 . 11394 1 361 . 1 1 40 40 PRO HD2 H 1 3.822 0.030 . 2 . . . . 40 PRO HD2 . 11394 1 362 . 1 1 40 40 PRO HD3 H 1 3.626 0.030 . 2 . . . . 40 PRO HD3 . 11394 1 363 . 1 1 40 40 PRO HG2 H 1 1.998 0.030 . 2 . . . . 40 PRO HG2 . 11394 1 364 . 1 1 40 40 PRO C C 13 176.931 0.300 . 1 . . . . 40 PRO C . 11394 1 365 . 1 1 40 40 PRO CA C 13 63.216 0.300 . 1 . . . . 40 PRO CA . 11394 1 366 . 1 1 40 40 PRO CB C 13 32.157 0.300 . 1 . . . . 40 PRO CB . 11394 1 367 . 1 1 40 40 PRO CD C 13 50.715 0.300 . 1 . . . . 40 PRO CD . 11394 1 368 . 1 1 40 40 PRO CG C 13 27.339 0.300 . 1 . . . . 40 PRO CG . 11394 1 369 . 1 1 41 41 SER H H 1 8.423 0.030 . 1 . . . . 41 SER H . 11394 1 370 . 1 1 41 41 SER HA H 1 4.480 0.030 . 1 . . . . 41 SER HA . 11394 1 371 . 1 1 41 41 SER HB2 H 1 3.865 0.030 . 2 . . . . 41 SER HB2 . 11394 1 372 . 1 1 41 41 SER C C 13 174.551 0.300 . 1 . . . . 41 SER C . 11394 1 373 . 1 1 41 41 SER CA C 13 58.482 0.300 . 1 . . . . 41 SER CA . 11394 1 374 . 1 1 41 41 SER CB C 13 63.949 0.300 . 1 . . . . 41 SER CB . 11394 1 375 . 1 1 41 41 SER N N 15 116.487 0.300 . 1 . . . . 41 SER N . 11394 1 376 . 1 1 42 42 GLY H H 1 8.204 0.030 . 1 . . . . 42 GLY H . 11394 1 377 . 1 1 42 42 GLY C C 13 171.702 0.300 . 1 . . . . 42 GLY C . 11394 1 378 . 1 1 42 42 GLY CA C 13 44.827 0.300 . 1 . . . . 42 GLY CA . 11394 1 379 . 1 1 42 42 GLY N N 15 110.553 0.300 . 1 . . . . 42 GLY N . 11394 1 380 . 1 1 43 43 PRO HA H 1 4.454 0.030 . 1 . . . . 43 PRO HA . 11394 1 381 . 1 1 43 43 PRO HB2 H 1 2.290 0.030 . 2 . . . . 43 PRO HB2 . 11394 1 382 . 1 1 43 43 PRO HD2 H 1 3.605 0.030 . 2 . . . . 43 PRO HD2 . 11394 1 383 . 1 1 43 43 PRO HG2 H 1 1.990 0.030 . 2 . . . . 43 PRO HG2 . 11394 1 384 . 1 1 43 43 PRO CA C 13 63.327 0.300 . 1 . . . . 43 PRO CA . 11394 1 385 . 1 1 43 43 PRO CB C 13 32.116 0.300 . 1 . . . . 43 PRO CB . 11394 1 386 . 1 1 43 43 PRO CD C 13 49.771 0.300 . 1 . . . . 43 PRO CD . 11394 1 387 . 1 1 43 43 PRO CG C 13 26.882 0.300 . 1 . . . . 43 PRO CG . 11394 1 stop_ save_