data_11416 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11416 _Entry.Title ; Solution structure of C2H2 type Zinc finger domain 5 in Zinc finger protein 32 ; _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 3.1.0.46 _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. Kasahara . . . 11416 2 K. Tsuda . . . 11416 3 Y. Muto . . . 11416 4 M. Inoue . . . 11416 5 T. Kigawa . . . 11416 6 T. Terada . . . 11416 7 M. Shirouzu . . . 11416 8 S. Yokoyama . . . 11416 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)' . 11416 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11416 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 137 11416 '15N chemical shifts' 31 11416 '1H chemical shifts' 214 11416 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 2010-09-09 original author . 11416 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 11416 _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 C2H2 type Zinc finger domain 5 in Zinc finger protein 32' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 N. Kasahara . . . 11416 1 2 K. Tsuda . . . 11416 1 3 Y. Muto . . . 11416 1 4 M. Inoue . . . 11416 1 5 T. Kigawa . . . 11416 1 6 T. Terada . . . 11416 1 7 M. Shirouzu . . . 11416 1 8 S. Yokoyama . . . 11416 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11416 _Assembly.ID 1 _Assembly.Name 'Zinc finger protein 32' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'zinc-finger motif' 1 $entity_1 A . yes native no no . . . 11416 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 11416 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 motif' 1 CYS 14 14 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 14 CYS SG . . . . ZN 11416 1 2 coordination single . 1 'zinc-finger motif' 1 CYS 17 17 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 17 CYS SG . . . . ZN 11416 1 3 coordination single . 1 'zinc-finger motif' 1 HIS 30 30 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 30 HIS NE2 . . . . ZN 11416 1 4 coordination single . 1 'zinc-finger motif' 1 HIS 34 34 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 34 HIS NE2 . . . . ZN 11416 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID . . 1 1 HIS 30 30 HE2 . 30 HIS HE2 11416 1 . . 1 1 HIS 34 34 HE2 . 34 HIS HE2 11416 1 . . 1 1 CYS 14 14 HG . 14 CYS HG 11416 1 . . 1 1 CYS 17 17 HG . 17 CYS HG 11416 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 2ytb . . . . . . 11416 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 11416 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'zinc-finger motif' _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 ; GSSGSSGGEKPYRCDQCGKA FSQKGSLIVHIRVHTGSGPS SG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other 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 2YTB . "Solution Structure Of C2h2 Type Zinc Finger Domain 5 In Zinc Finger Protein 32" . . . . . 100.00 42 100.00 100.00 1.10e-19 . . . . 11416 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'zinc-finger motif' . 11416 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 . 11416 1 2 . SER . 11416 1 3 . SER . 11416 1 4 . GLY . 11416 1 5 . SER . 11416 1 6 . SER . 11416 1 7 . GLY . 11416 1 8 . GLY . 11416 1 9 . GLU . 11416 1 10 . LYS . 11416 1 11 . PRO . 11416 1 12 . TYR . 11416 1 13 . ARG . 11416 1 14 . CYS . 11416 1 15 . ASP . 11416 1 16 . GLN . 11416 1 17 . CYS . 11416 1 18 . GLY . 11416 1 19 . LYS . 11416 1 20 . ALA . 11416 1 21 . PHE . 11416 1 22 . SER . 11416 1 23 . GLN . 11416 1 24 . LYS . 11416 1 25 . GLY . 11416 1 26 . SER . 11416 1 27 . LEU . 11416 1 28 . ILE . 11416 1 29 . VAL . 11416 1 30 . HIS . 11416 1 31 . ILE . 11416 1 32 . ARG . 11416 1 33 . VAL . 11416 1 34 . HIS . 11416 1 35 . THR . 11416 1 36 . GLY . 11416 1 37 . SER . 11416 1 38 . GLY . 11416 1 39 . PRO . 11416 1 40 . SER . 11416 1 41 . SER . 11416 1 42 . GLY . 11416 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 11416 1 . SER 2 2 11416 1 . SER 3 3 11416 1 . GLY 4 4 11416 1 . SER 5 5 11416 1 . SER 6 6 11416 1 . GLY 7 7 11416 1 . GLY 8 8 11416 1 . GLU 9 9 11416 1 . LYS 10 10 11416 1 . PRO 11 11 11416 1 . TYR 12 12 11416 1 . ARG 13 13 11416 1 . CYS 14 14 11416 1 . ASP 15 15 11416 1 . GLN 16 16 11416 1 . CYS 17 17 11416 1 . GLY 18 18 11416 1 . LYS 19 19 11416 1 . ALA 20 20 11416 1 . PHE 21 21 11416 1 . SER 22 22 11416 1 . GLN 23 23 11416 1 . LYS 24 24 11416 1 . GLY 25 25 11416 1 . SER 26 26 11416 1 . LEU 27 27 11416 1 . ILE 28 28 11416 1 . VAL 29 29 11416 1 . HIS 30 30 11416 1 . ILE 31 31 11416 1 . ARG 32 32 11416 1 . VAL 33 33 11416 1 . HIS 34 34 11416 1 . THR 35 35 11416 1 . GLY 36 36 11416 1 . SER 37 37 11416 1 . GLY 38 38 11416 1 . PRO 39 39 11416 1 . SER 40 40 11416 1 . SER 41 41 11416 1 . GLY 42 42 11416 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 11416 _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 . 11416 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 11416 _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 . . . . . . . . . . . . . . . . . . . . . 11416 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 11416 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . plasmid . . P061204-06 . . . . . . 11416 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 11416 _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 11416 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 11416 ZN [Zn++] SMILES CACTVS 3.341 11416 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11416 ZN [Zn+2] SMILES ACDLabs 10.04 11416 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11416 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11416 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 11416 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11416 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 . 11416 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11416 _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, 0.05mM ZnCl2 +1mM IDA, 90% H2O, 10% D2O ; _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 motif' . . . 1 $entity_1 . protein . . . mM . . . . 11416 1 2 d-Tris-HCl 'natural abundance' . . . . . buffer 20 . . mM . . . . 11416 1 3 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 11416 1 4 d-DTT 'natural abundance' . . . . . salt 1 . . mM . . . . 11416 1 5 NaN3 'natural abundance' . . . . . salt 0.02 . . % . . . . 11416 1 6 ZnCl2 'natural abundance' . . . . . salt 0.05 . . mM . . . . 11416 1 7 IDA 'natural abundance' . . . . . salt 1 . . mM . . . . 11416 1 8 H2O . . . . . . solvent 90 . . % . . . . 11416 1 9 D2O . . . . . . solvent 10 . . % . . . . 11416 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 11416 _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 11416 1 pH 7.0 0.05 pH 11416 1 pressure 1 0.001 atm 11416 1 temperature 298 0.1 K 11416 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 11416 _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 . . 11416 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11416 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11416 _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.' . . 11416 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11416 2 stop_ save_ save_NMRview _Software.Sf_category software _Software.Sf_framecode NMRview _Software.Entry_ID 11416 _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 'Jonson B.A.' . . 11416 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11416 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11416 _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.' . . 11416 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11416 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11416 _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 'Gutert P.' . . 11416 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11416 5 'structure solution' 11416 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 11416 _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 11416 _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 . . . 11416 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 11416 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 13C-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11416 1 2 '3D 15N-separated NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11416 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 11416 _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 . . . . . . . . . 11416 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 . indirect 1.0 . . . . . . . . . 11416 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 11416 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 11416 _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 11416 1 2 '3D 15N-separated NOESY' 1 $sample_1 isotropic 11416 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 . . 11416 1 2 $NMRPipe . . 11416 1 3 $NMRview . . 11416 1 4 $Kujira . . 11416 1 5 $CYANA . . 11416 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 GLY HA2 H 1 3.926 0.030 . 1 . . . . 7 GLY HA2 . 11416 1 2 . 1 1 7 7 GLY HA3 H 1 3.926 0.030 . 1 . . . . 7 GLY HA3 . 11416 1 3 . 1 1 7 7 GLY C C 13 174.595 0.300 . 1 . . . . 7 GLY C . 11416 1 4 . 1 1 7 7 GLY CA C 13 45.482 0.300 . 1 . . . . 7 GLY CA . 11416 1 5 . 1 1 8 8 GLY H H 1 8.184 0.030 . 1 . . . . 8 GLY H . 11416 1 6 . 1 1 8 8 GLY HA2 H 1 3.873 0.030 . 1 . . . . 8 GLY HA2 . 11416 1 7 . 1 1 8 8 GLY HA3 H 1 3.873 0.030 . 1 . . . . 8 GLY HA3 . 11416 1 8 . 1 1 8 8 GLY C C 13 174.069 0.300 . 1 . . . . 8 GLY C . 11416 1 9 . 1 1 8 8 GLY CA C 13 44.951 0.300 . 1 . . . . 8 GLY CA . 11416 1 10 . 1 1 8 8 GLY N N 15 108.550 0.300 . 1 . . . . 8 GLY N . 11416 1 11 . 1 1 9 9 GLU H H 1 8.352 0.030 . 1 . . . . 9 GLU H . 11416 1 12 . 1 1 9 9 GLU HA H 1 4.112 0.030 . 1 . . . . 9 GLU HA . 11416 1 13 . 1 1 9 9 GLU HB2 H 1 1.851 0.030 . 2 . . . . 9 GLU HB2 . 11416 1 14 . 1 1 9 9 GLU HB3 H 1 1.907 0.030 . 2 . . . . 9 GLU HB3 . 11416 1 15 . 1 1 9 9 GLU HG2 H 1 2.197 0.030 . 2 . . . . 9 GLU HG2 . 11416 1 16 . 1 1 9 9 GLU HG3 H 1 2.166 0.030 . 2 . . . . 9 GLU HG3 . 11416 1 17 . 1 1 9 9 GLU C C 13 176.601 0.300 . 1 . . . . 9 GLU C . 11416 1 18 . 1 1 9 9 GLU CA C 13 56.930 0.300 . 1 . . . . 9 GLU CA . 11416 1 19 . 1 1 9 9 GLU CB C 13 30.185 0.300 . 1 . . . . 9 GLU CB . 11416 1 20 . 1 1 9 9 GLU CG C 13 36.178 0.300 . 1 . . . . 9 GLU CG . 11416 1 21 . 1 1 9 9 GLU N N 15 120.324 0.300 . 1 . . . . 9 GLU N . 11416 1 22 . 1 1 10 10 LYS H H 1 8.330 0.030 . 1 . . . . 10 LYS H . 11416 1 23 . 1 1 10 10 LYS HA H 1 4.401 0.030 . 1 . . . . 10 LYS HA . 11416 1 24 . 1 1 10 10 LYS HB2 H 1 1.502 0.030 . 2 . . . . 10 LYS HB2 . 11416 1 25 . 1 1 10 10 LYS HB3 H 1 1.311 0.030 . 2 . . . . 10 LYS HB3 . 11416 1 26 . 1 1 10 10 LYS HD2 H 1 1.471 0.030 . 2 . . . . 10 LYS HD2 . 11416 1 27 . 1 1 10 10 LYS HD3 H 1 1.512 0.030 . 2 . . . . 10 LYS HD3 . 11416 1 28 . 1 1 10 10 LYS HE2 H 1 2.896 0.030 . 1 . . . . 10 LYS HE2 . 11416 1 29 . 1 1 10 10 LYS HE3 H 1 2.896 0.030 . 1 . . . . 10 LYS HE3 . 11416 1 30 . 1 1 10 10 LYS HG2 H 1 1.253 0.030 . 2 . . . . 10 LYS HG2 . 11416 1 31 . 1 1 10 10 LYS HG3 H 1 1.102 0.030 . 2 . . . . 10 LYS HG3 . 11416 1 32 . 1 1 10 10 LYS CA C 13 53.796 0.300 . 1 . . . . 10 LYS CA . 11416 1 33 . 1 1 10 10 LYS CB C 13 33.154 0.300 . 1 . . . . 10 LYS CB . 11416 1 34 . 1 1 10 10 LYS CD C 13 29.115 0.300 . 1 . . . . 10 LYS CD . 11416 1 35 . 1 1 10 10 LYS CE C 13 42.090 0.300 . 1 . . . . 10 LYS CE . 11416 1 36 . 1 1 10 10 LYS CG C 13 24.850 0.300 . 1 . . . . 10 LYS CG . 11416 1 37 . 1 1 10 10 LYS N N 15 121.722 0.300 . 1 . . . . 10 LYS N . 11416 1 38 . 1 1 11 11 PRO HA H 1 4.190 0.030 . 1 . . . . 11 PRO HA . 11416 1 39 . 1 1 11 11 PRO HB2 H 1 1.951 0.030 . 2 . . . . 11 PRO HB2 . 11416 1 40 . 1 1 11 11 PRO HB3 H 1 1.099 0.030 . 2 . . . . 11 PRO HB3 . 11416 1 41 . 1 1 11 11 PRO HD2 H 1 3.555 0.030 . 1 . . . . 11 PRO HD2 . 11416 1 42 . 1 1 11 11 PRO HD3 H 1 3.555 0.030 . 1 . . . . 11 PRO HD3 . 11416 1 43 . 1 1 11 11 PRO HG2 H 1 1.434 0.030 . 2 . . . . 11 PRO HG2 . 11416 1 44 . 1 1 11 11 PRO HG3 H 1 1.709 0.030 . 2 . . . . 11 PRO HG3 . 11416 1 45 . 1 1 11 11 PRO C C 13 176.458 0.300 . 1 . . . . 11 PRO C . 11416 1 46 . 1 1 11 11 PRO CA C 13 63.461 0.300 . 1 . . . . 11 PRO CA . 11416 1 47 . 1 1 11 11 PRO CB C 13 32.268 0.300 . 1 . . . . 11 PRO CB . 11416 1 48 . 1 1 11 11 PRO CD C 13 50.252 0.300 . 1 . . . . 11 PRO CD . 11416 1 49 . 1 1 11 11 PRO CG C 13 26.493 0.300 . 1 . . . . 11 PRO CG . 11416 1 50 . 1 1 12 12 TYR H H 1 7.675 0.030 . 1 . . . . 12 TYR H . 11416 1 51 . 1 1 12 12 TYR HA H 1 4.614 0.030 . 1 . . . . 12 TYR HA . 11416 1 52 . 1 1 12 12 TYR HB2 H 1 2.935 0.030 . 2 . . . . 12 TYR HB2 . 11416 1 53 . 1 1 12 12 TYR HB3 H 1 2.787 0.030 . 2 . . . . 12 TYR HB3 . 11416 1 54 . 1 1 12 12 TYR HD1 H 1 6.956 0.030 . 1 . . . . 12 TYR HD1 . 11416 1 55 . 1 1 12 12 TYR HD2 H 1 6.956 0.030 . 1 . . . . 12 TYR HD2 . 11416 1 56 . 1 1 12 12 TYR HE1 H 1 6.834 0.030 . 1 . . . . 12 TYR HE1 . 11416 1 57 . 1 1 12 12 TYR HE2 H 1 6.834 0.030 . 1 . . . . 12 TYR HE2 . 11416 1 58 . 1 1 12 12 TYR C C 13 174.332 0.300 . 1 . . . . 12 TYR C . 11416 1 59 . 1 1 12 12 TYR CA C 13 57.402 0.300 . 1 . . . . 12 TYR CA . 11416 1 60 . 1 1 12 12 TYR CB C 13 38.182 0.300 . 1 . . . . 12 TYR CB . 11416 1 61 . 1 1 12 12 TYR CD1 C 13 133.148 0.300 . 1 . . . . 12 TYR CD1 . 11416 1 62 . 1 1 12 12 TYR CD2 C 13 133.148 0.300 . 1 . . . . 12 TYR CD2 . 11416 1 63 . 1 1 12 12 TYR CE1 C 13 118.435 0.300 . 1 . . . . 12 TYR CE1 . 11416 1 64 . 1 1 12 12 TYR CE2 C 13 118.435 0.300 . 1 . . . . 12 TYR CE2 . 11416 1 65 . 1 1 12 12 TYR N N 15 118.245 0.300 . 1 . . . . 12 TYR N . 11416 1 66 . 1 1 13 13 ARG H H 1 8.626 0.030 . 1 . . . . 13 ARG H . 11416 1 67 . 1 1 13 13 ARG HA H 1 4.979 0.030 . 1 . . . . 13 ARG HA . 11416 1 68 . 1 1 13 13 ARG HB2 H 1 1.589 0.030 . 2 . . . . 13 ARG HB2 . 11416 1 69 . 1 1 13 13 ARG HB3 H 1 1.546 0.030 . 2 . . . . 13 ARG HB3 . 11416 1 70 . 1 1 13 13 ARG HD2 H 1 3.063 0.030 . 1 . . . . 13 ARG HD2 . 11416 1 71 . 1 1 13 13 ARG HD3 H 1 3.063 0.030 . 1 . . . . 13 ARG HD3 . 11416 1 72 . 1 1 13 13 ARG HG2 H 1 1.298 0.030 . 1 . . . . 13 ARG HG2 . 11416 1 73 . 1 1 13 13 ARG HG3 H 1 1.298 0.030 . 1 . . . . 13 ARG HG3 . 11416 1 74 . 1 1 13 13 ARG C C 13 174.858 0.300 . 1 . . . . 13 ARG C . 11416 1 75 . 1 1 13 13 ARG CA C 13 54.750 0.300 . 1 . . . . 13 ARG CA . 11416 1 76 . 1 1 13 13 ARG CB C 13 33.214 0.300 . 1 . . . . 13 ARG CB . 11416 1 77 . 1 1 13 13 ARG CD C 13 43.305 0.300 . 1 . . . . 13 ARG CD . 11416 1 78 . 1 1 13 13 ARG CG C 13 27.479 0.300 . 1 . . . . 13 ARG CG . 11416 1 79 . 1 1 13 13 ARG N N 15 124.872 0.300 . 1 . . . . 13 ARG N . 11416 1 80 . 1 1 14 14 CYS H H 1 9.148 0.030 . 1 . . . . 14 CYS H . 11416 1 81 . 1 1 14 14 CYS HA H 1 4.473 0.030 . 1 . . . . 14 CYS HA . 11416 1 82 . 1 1 14 14 CYS HB2 H 1 3.338 0.030 . 2 . . . . 14 CYS HB2 . 11416 1 83 . 1 1 14 14 CYS HB3 H 1 2.806 0.030 . 2 . . . . 14 CYS HB3 . 11416 1 84 . 1 1 14 14 CYS C C 13 176.983 0.300 . 1 . . . . 14 CYS C . 11416 1 85 . 1 1 14 14 CYS CA C 13 59.494 0.300 . 1 . . . . 14 CYS CA . 11416 1 86 . 1 1 14 14 CYS CB C 13 29.827 0.300 . 1 . . . . 14 CYS CB . 11416 1 87 . 1 1 14 14 CYS N N 15 127.230 0.300 . 1 . . . . 14 CYS N . 11416 1 88 . 1 1 15 15 ASP H H 1 9.232 0.030 . 1 . . . . 15 ASP H . 11416 1 89 . 1 1 15 15 ASP HA H 1 4.418 0.030 . 1 . . . . 15 ASP HA . 11416 1 90 . 1 1 15 15 ASP HB2 H 1 2.702 0.030 . 1 . . . . 15 ASP HB2 . 11416 1 91 . 1 1 15 15 ASP HB3 H 1 2.702 0.030 . 1 . . . . 15 ASP HB3 . 11416 1 92 . 1 1 15 15 ASP C C 13 176.434 0.300 . 1 . . . . 15 ASP C . 11416 1 93 . 1 1 15 15 ASP CA C 13 56.312 0.300 . 1 . . . . 15 ASP CA . 11416 1 94 . 1 1 15 15 ASP CB C 13 40.734 0.300 . 1 . . . . 15 ASP CB . 11416 1 95 . 1 1 15 15 ASP N N 15 131.327 0.300 . 1 . . . . 15 ASP N . 11416 1 96 . 1 1 16 16 GLN H H 1 8.815 0.030 . 1 . . . . 16 GLN H . 11416 1 97 . 1 1 16 16 GLN HA H 1 4.156 0.030 . 1 . . . . 16 GLN HA . 11416 1 98 . 1 1 16 16 GLN HB2 H 1 1.260 0.030 . 2 . . . . 16 GLN HB2 . 11416 1 99 . 1 1 16 16 GLN HB3 H 1 1.351 0.030 . 2 . . . . 16 GLN HB3 . 11416 1 100 . 1 1 16 16 GLN HE21 H 1 7.501 0.030 . 2 . . . . 16 GLN HE21 . 11416 1 101 . 1 1 16 16 GLN HE22 H 1 6.780 0.030 . 2 . . . . 16 GLN HE22 . 11416 1 102 . 1 1 16 16 GLN HG2 H 1 2.084 0.030 . 2 . . . . 16 GLN HG2 . 11416 1 103 . 1 1 16 16 GLN HG3 H 1 1.951 0.030 . 2 . . . . 16 GLN HG3 . 11416 1 104 . 1 1 16 16 GLN C C 13 176.864 0.300 . 1 . . . . 16 GLN C . 11416 1 105 . 1 1 16 16 GLN CA C 13 58.045 0.300 . 1 . . . . 16 GLN CA . 11416 1 106 . 1 1 16 16 GLN CB C 13 28.865 0.300 . 1 . . . . 16 GLN CB . 11416 1 107 . 1 1 16 16 GLN CG C 13 34.076 0.300 . 1 . . . . 16 GLN CG . 11416 1 108 . 1 1 16 16 GLN N N 15 120.082 0.300 . 1 . . . . 16 GLN N . 11416 1 109 . 1 1 16 16 GLN NE2 N 15 111.998 0.300 . 1 . . . . 16 GLN NE2 . 11416 1 110 . 1 1 17 17 CYS H H 1 8.069 0.030 . 1 . . . . 17 CYS H . 11416 1 111 . 1 1 17 17 CYS HA H 1 5.111 0.030 . 1 . . . . 17 CYS HA . 11416 1 112 . 1 1 17 17 CYS HB2 H 1 3.366 0.030 . 2 . . . . 17 CYS HB2 . 11416 1 113 . 1 1 17 17 CYS HB3 H 1 2.784 0.030 . 2 . . . . 17 CYS HB3 . 11416 1 114 . 1 1 17 17 CYS C C 13 176.171 0.300 . 1 . . . . 17 CYS C . 11416 1 115 . 1 1 17 17 CYS CA C 13 58.392 0.300 . 1 . . . . 17 CYS CA . 11416 1 116 . 1 1 17 17 CYS CB C 13 32.407 0.300 . 1 . . . . 17 CYS CB . 11416 1 117 . 1 1 17 17 CYS N N 15 115.749 0.300 . 1 . . . . 17 CYS N . 11416 1 118 . 1 1 18 18 GLY H H 1 8.105 0.030 . 1 . . . . 18 GLY H . 11416 1 119 . 1 1 18 18 GLY HA2 H 1 4.173 0.030 . 2 . . . . 18 GLY HA2 . 11416 1 120 . 1 1 18 18 GLY HA3 H 1 3.732 0.030 . 2 . . . . 18 GLY HA3 . 11416 1 121 . 1 1 18 18 GLY C C 13 173.687 0.300 . 1 . . . . 18 GLY C . 11416 1 122 . 1 1 18 18 GLY CA C 13 46.073 0.300 . 1 . . . . 18 GLY CA . 11416 1 123 . 1 1 18 18 GLY N N 15 113.403 0.300 . 1 . . . . 18 GLY N . 11416 1 124 . 1 1 19 19 LYS H H 1 7.990 0.030 . 1 . . . . 19 LYS H . 11416 1 125 . 1 1 19 19 LYS HA H 1 3.846 0.030 . 1 . . . . 19 LYS HA . 11416 1 126 . 1 1 19 19 LYS HB2 H 1 1.355 0.030 . 2 . . . . 19 LYS HB2 . 11416 1 127 . 1 1 19 19 LYS HB3 H 1 1.086 0.030 . 2 . . . . 19 LYS HB3 . 11416 1 128 . 1 1 19 19 LYS HD2 H 1 1.387 0.030 . 2 . . . . 19 LYS HD2 . 11416 1 129 . 1 1 19 19 LYS HD3 H 1 1.436 0.030 . 2 . . . . 19 LYS HD3 . 11416 1 130 . 1 1 19 19 LYS HE2 H 1 2.854 0.030 . 2 . . . . 19 LYS HE2 . 11416 1 131 . 1 1 19 19 LYS HG2 H 1 0.950 0.030 . 2 . . . . 19 LYS HG2 . 11416 1 132 . 1 1 19 19 LYS HG3 H 1 1.290 0.030 . 2 . . . . 19 LYS HG3 . 11416 1 133 . 1 1 19 19 LYS C C 13 173.687 0.300 . 1 . . . . 19 LYS C . 11416 1 134 . 1 1 19 19 LYS CA C 13 58.388 0.300 . 1 . . . . 19 LYS CA . 11416 1 135 . 1 1 19 19 LYS CB C 13 33.420 0.300 . 1 . . . . 19 LYS CB . 11416 1 136 . 1 1 19 19 LYS CD C 13 29.519 0.300 . 1 . . . . 19 LYS CD . 11416 1 137 . 1 1 19 19 LYS CE C 13 42.298 0.300 . 1 . . . . 19 LYS CE . 11416 1 138 . 1 1 19 19 LYS CG C 13 26.118 0.300 . 1 . . . . 19 LYS CG . 11416 1 139 . 1 1 19 19 LYS N N 15 123.614 0.300 . 1 . . . . 19 LYS N . 11416 1 140 . 1 1 20 20 ALA H H 1 7.747 0.030 . 1 . . . . 20 ALA H . 11416 1 141 . 1 1 20 20 ALA HA H 1 5.097 0.030 . 1 . . . . 20 ALA HA . 11416 1 142 . 1 1 20 20 ALA HB1 H 1 1.141 0.030 . 1 . . . . 20 ALA HB . 11416 1 143 . 1 1 20 20 ALA HB2 H 1 1.141 0.030 . 1 . . . . 20 ALA HB . 11416 1 144 . 1 1 20 20 ALA HB3 H 1 1.141 0.030 . 1 . . . . 20 ALA HB . 11416 1 145 . 1 1 20 20 ALA C C 13 176.028 0.300 . 1 . . . . 20 ALA C . 11416 1 146 . 1 1 20 20 ALA CA C 13 50.296 0.300 . 1 . . . . 20 ALA CA . 11416 1 147 . 1 1 20 20 ALA CB C 13 22.276 0.300 . 1 . . . . 20 ALA CB . 11416 1 148 . 1 1 20 20 ALA N N 15 124.347 0.300 . 1 . . . . 20 ALA N . 11416 1 149 . 1 1 21 21 PHE H H 1 8.739 0.030 . 1 . . . . 21 PHE H . 11416 1 150 . 1 1 21 21 PHE HA H 1 4.705 0.030 . 1 . . . . 21 PHE HA . 11416 1 151 . 1 1 21 21 PHE HB2 H 1 2.642 0.030 . 2 . . . . 21 PHE HB2 . 11416 1 152 . 1 1 21 21 PHE HB3 H 1 3.383 0.030 . 2 . . . . 21 PHE HB3 . 11416 1 153 . 1 1 21 21 PHE HD1 H 1 7.175 0.030 . 1 . . . . 21 PHE HD1 . 11416 1 154 . 1 1 21 21 PHE HD2 H 1 7.175 0.030 . 1 . . . . 21 PHE HD2 . 11416 1 155 . 1 1 21 21 PHE HE1 H 1 6.814 0.030 . 1 . . . . 21 PHE HE1 . 11416 1 156 . 1 1 21 21 PHE HE2 H 1 6.814 0.030 . 1 . . . . 21 PHE HE2 . 11416 1 157 . 1 1 21 21 PHE HZ H 1 6.310 0.030 . 1 . . . . 21 PHE HZ . 11416 1 158 . 1 1 21 21 PHE CA C 13 57.083 0.300 . 1 . . . . 21 PHE CA . 11416 1 159 . 1 1 21 21 PHE CB C 13 43.826 0.300 . 1 . . . . 21 PHE CB . 11416 1 160 . 1 1 21 21 PHE CD1 C 13 132.029 0.300 . 1 . . . . 21 PHE CD1 . 11416 1 161 . 1 1 21 21 PHE CD2 C 13 132.029 0.300 . 1 . . . . 21 PHE CD2 . 11416 1 162 . 1 1 21 21 PHE CE1 C 13 130.421 0.300 . 1 . . . . 21 PHE CE1 . 11416 1 163 . 1 1 21 21 PHE CE2 C 13 130.421 0.300 . 1 . . . . 21 PHE CE2 . 11416 1 164 . 1 1 21 21 PHE CZ C 13 128.684 0.300 . 1 . . . . 21 PHE CZ . 11416 1 165 . 1 1 21 21 PHE N N 15 116.668 0.300 . 1 . . . . 21 PHE N . 11416 1 166 . 1 1 22 22 SER H H 1 9.130 0.030 . 1 . . . . 22 SER H . 11416 1 167 . 1 1 22 22 SER HA H 1 4.639 0.030 . 1 . . . . 22 SER HA . 11416 1 168 . 1 1 22 22 SER HB2 H 1 4.087 0.030 . 2 . . . . 22 SER HB2 . 11416 1 169 . 1 1 22 22 SER HB3 H 1 4.028 0.030 . 2 . . . . 22 SER HB3 . 11416 1 170 . 1 1 22 22 SER C C 13 173.950 0.300 . 1 . . . . 22 SER C . 11416 1 171 . 1 1 22 22 SER CA C 13 60.404 0.300 . 1 . . . . 22 SER CA . 11416 1 172 . 1 1 22 22 SER CB C 13 64.028 0.300 . 1 . . . . 22 SER CB . 11416 1 173 . 1 1 23 23 GLN H H 1 7.572 0.030 . 1 . . . . 23 GLN H . 11416 1 174 . 1 1 23 23 GLN HA H 1 4.743 0.030 . 1 . . . . 23 GLN HA . 11416 1 175 . 1 1 23 23 GLN HB2 H 1 2.171 0.030 . 2 . . . . 23 GLN HB2 . 11416 1 176 . 1 1 23 23 GLN HB3 H 1 1.944 0.030 . 2 . . . . 23 GLN HB3 . 11416 1 177 . 1 1 23 23 GLN HE21 H 1 7.513 0.030 . 2 . . . . 23 GLN HE21 . 11416 1 178 . 1 1 23 23 GLN HE22 H 1 6.912 0.030 . 2 . . . . 23 GLN HE22 . 11416 1 179 . 1 1 23 23 GLN HG2 H 1 2.390 0.030 . 1 . . . . 23 GLN HG2 . 11416 1 180 . 1 1 23 23 GLN HG3 H 1 2.390 0.030 . 1 . . . . 23 GLN HG3 . 11416 1 181 . 1 1 23 23 GLN C C 13 175.741 0.300 . 1 . . . . 23 GLN C . 11416 1 182 . 1 1 23 23 GLN CA C 13 53.961 0.300 . 1 . . . . 23 GLN CA . 11416 1 183 . 1 1 23 23 GLN CB C 13 31.382 0.300 . 1 . . . . 23 GLN CB . 11416 1 184 . 1 1 23 23 GLN CG C 13 33.481 0.300 . 1 . . . . 23 GLN CG . 11416 1 185 . 1 1 23 23 GLN N N 15 116.818 0.300 . 1 . . . . 23 GLN N . 11416 1 186 . 1 1 23 23 GLN NE2 N 15 112.625 0.300 . 1 . . . . 23 GLN NE2 . 11416 1 187 . 1 1 24 24 LYS H H 1 8.497 0.030 . 1 . . . . 24 LYS H . 11416 1 188 . 1 1 24 24 LYS HA H 1 2.906 0.030 . 1 . . . . 24 LYS HA . 11416 1 189 . 1 1 24 24 LYS HB2 H 1 1.366 0.030 . 2 . . . . 24 LYS HB2 . 11416 1 190 . 1 1 24 24 LYS HB3 H 1 0.926 0.030 . 2 . . . . 24 LYS HB3 . 11416 1 191 . 1 1 24 24 LYS HD2 H 1 1.415 0.030 . 2 . . . . 24 LYS HD2 . 11416 1 192 . 1 1 24 24 LYS HD3 H 1 1.341 0.030 . 2 . . . . 24 LYS HD3 . 11416 1 193 . 1 1 24 24 LYS HE2 H 1 2.800 0.030 . 2 . . . . 24 LYS HE2 . 11416 1 194 . 1 1 24 24 LYS HE3 H 1 2.855 0.030 . 2 . . . . 24 LYS HE3 . 11416 1 195 . 1 1 24 24 LYS HG2 H 1 0.925 0.030 . 2 . . . . 24 LYS HG2 . 11416 1 196 . 1 1 24 24 LYS HG3 H 1 1.102 0.030 . 2 . . . . 24 LYS HG3 . 11416 1 197 . 1 1 24 24 LYS C C 13 178.750 0.300 . 1 . . . . 24 LYS C . 11416 1 198 . 1 1 24 24 LYS CA C 13 59.300 0.300 . 1 . . . . 24 LYS CA . 11416 1 199 . 1 1 24 24 LYS CB C 13 31.760 0.300 . 1 . . . . 24 LYS CB . 11416 1 200 . 1 1 24 24 LYS CD C 13 29.209 0.300 . 1 . . . . 24 LYS CD . 11416 1 201 . 1 1 24 24 LYS CE C 13 41.855 0.300 . 1 . . . . 24 LYS CE . 11416 1 202 . 1 1 24 24 LYS CG C 13 24.849 0.300 . 1 . . . . 24 LYS CG . 11416 1 203 . 1 1 24 24 LYS N N 15 126.530 0.300 . 1 . . . . 24 LYS N . 11416 1 204 . 1 1 25 25 GLY H H 1 8.811 0.030 . 1 . . . . 25 GLY H . 11416 1 205 . 1 1 25 25 GLY HA2 H 1 3.779 0.030 . 2 . . . . 25 GLY HA2 . 11416 1 206 . 1 1 25 25 GLY HA3 H 1 3.590 0.030 . 2 . . . . 25 GLY HA3 . 11416 1 207 . 1 1 25 25 GLY C C 13 176.505 0.300 . 1 . . . . 25 GLY C . 11416 1 208 . 1 1 25 25 GLY CA C 13 46.985 0.300 . 1 . . . . 25 GLY CA . 11416 1 209 . 1 1 25 25 GLY N N 15 104.945 0.300 . 1 . . . . 25 GLY N . 11416 1 210 . 1 1 26 26 SER H H 1 6.915 0.030 . 1 . . . . 26 SER H . 11416 1 211 . 1 1 26 26 SER HA H 1 4.091 0.030 . 1 . . . . 26 SER HA . 11416 1 212 . 1 1 26 26 SER HB2 H 1 3.882 0.030 . 2 . . . . 26 SER HB2 . 11416 1 213 . 1 1 26 26 SER HB3 H 1 3.797 0.030 . 2 . . . . 26 SER HB3 . 11416 1 214 . 1 1 26 26 SER C C 13 176.052 0.300 . 1 . . . . 26 SER C . 11416 1 215 . 1 1 26 26 SER CA C 13 60.608 0.300 . 1 . . . . 26 SER CA . 11416 1 216 . 1 1 26 26 SER CB C 13 62.494 0.300 . 1 . . . . 26 SER CB . 11416 1 217 . 1 1 26 26 SER N N 15 115.072 0.300 . 1 . . . . 26 SER N . 11416 1 218 . 1 1 27 27 LEU H H 1 6.850 0.030 . 1 . . . . 27 LEU H . 11416 1 219 . 1 1 27 27 LEU HA H 1 3.225 0.030 . 1 . . . . 27 LEU HA . 11416 1 220 . 1 1 27 27 LEU HB2 H 1 2.024 0.030 . 2 . . . . 27 LEU HB2 . 11416 1 221 . 1 1 27 27 LEU HB3 H 1 1.151 0.030 . 2 . . . . 27 LEU HB3 . 11416 1 222 . 1 1 27 27 LEU HD11 H 1 0.952 0.030 . 1 . . . . 27 LEU HD1 . 11416 1 223 . 1 1 27 27 LEU HD12 H 1 0.952 0.030 . 1 . . . . 27 LEU HD1 . 11416 1 224 . 1 1 27 27 LEU HD13 H 1 0.952 0.030 . 1 . . . . 27 LEU HD1 . 11416 1 225 . 1 1 27 27 LEU HD21 H 1 0.951 0.030 . 1 . . . . 27 LEU HD2 . 11416 1 226 . 1 1 27 27 LEU HD22 H 1 0.951 0.030 . 1 . . . . 27 LEU HD2 . 11416 1 227 . 1 1 27 27 LEU HD23 H 1 0.951 0.030 . 1 . . . . 27 LEU HD2 . 11416 1 228 . 1 1 27 27 LEU HG H 1 1.517 0.030 . 1 . . . . 27 LEU HG . 11416 1 229 . 1 1 27 27 LEU C C 13 176.864 0.300 . 1 . . . . 27 LEU C . 11416 1 230 . 1 1 27 27 LEU CA C 13 57.736 0.300 . 1 . . . . 27 LEU CA . 11416 1 231 . 1 1 27 27 LEU CB C 13 40.221 0.300 . 1 . . . . 27 LEU CB . 11416 1 232 . 1 1 27 27 LEU CD1 C 13 26.079 0.300 . 2 . . . . 27 LEU CD1 . 11416 1 233 . 1 1 27 27 LEU CD2 C 13 22.886 0.300 . 2 . . . . 27 LEU CD2 . 11416 1 234 . 1 1 27 27 LEU CG C 13 27.397 0.300 . 1 . . . . 27 LEU CG . 11416 1 235 . 1 1 27 27 LEU N N 15 124.317 0.300 . 1 . . . . 27 LEU N . 11416 1 236 . 1 1 28 28 ILE H H 1 7.740 0.030 . 1 . . . . 28 ILE H . 11416 1 237 . 1 1 28 28 ILE HA H 1 3.490 0.030 . 1 . . . . 28 ILE HA . 11416 1 238 . 1 1 28 28 ILE HB H 1 1.816 0.030 . 1 . . . . 28 ILE HB . 11416 1 239 . 1 1 28 28 ILE HD11 H 1 0.701 0.030 . 1 . . . . 28 ILE HD1 . 11416 1 240 . 1 1 28 28 ILE HD12 H 1 0.701 0.030 . 1 . . . . 28 ILE HD1 . 11416 1 241 . 1 1 28 28 ILE HD13 H 1 0.701 0.030 . 1 . . . . 28 ILE HD1 . 11416 1 242 . 1 1 28 28 ILE HG12 H 1 1.461 0.030 . 2 . . . . 28 ILE HG12 . 11416 1 243 . 1 1 28 28 ILE HG13 H 1 1.180 0.030 . 2 . . . . 28 ILE HG13 . 11416 1 244 . 1 1 28 28 ILE HG21 H 1 0.792 0.030 . 1 . . . . 28 ILE HG2 . 11416 1 245 . 1 1 28 28 ILE HG22 H 1 0.792 0.030 . 1 . . . . 28 ILE HG2 . 11416 1 246 . 1 1 28 28 ILE HG23 H 1 0.792 0.030 . 1 . . . . 28 ILE HG2 . 11416 1 247 . 1 1 28 28 ILE C C 13 178.320 0.300 . 1 . . . . 28 ILE C . 11416 1 248 . 1 1 28 28 ILE CA C 13 64.718 0.300 . 1 . . . . 28 ILE CA . 11416 1 249 . 1 1 28 28 ILE CB C 13 37.215 0.300 . 1 . . . . 28 ILE CB . 11416 1 250 . 1 1 28 28 ILE CD1 C 13 12.146 0.300 . 1 . . . . 28 ILE CD1 . 11416 1 251 . 1 1 28 28 ILE CG1 C 13 28.667 0.300 . 1 . . . . 28 ILE CG1 . 11416 1 252 . 1 1 28 28 ILE CG2 C 13 17.082 0.300 . 1 . . . . 28 ILE CG2 . 11416 1 253 . 1 1 28 28 ILE N N 15 118.322 0.300 . 1 . . . . 28 ILE N . 11416 1 254 . 1 1 29 29 VAL H H 1 7.140 0.030 . 1 . . . . 29 VAL H . 11416 1 255 . 1 1 29 29 VAL HA H 1 3.476 0.030 . 1 . . . . 29 VAL HA . 11416 1 256 . 1 1 29 29 VAL HB H 1 1.836 0.030 . 1 . . . . 29 VAL HB . 11416 1 257 . 1 1 29 29 VAL HG11 H 1 0.942 0.030 . 1 . . . . 29 VAL HG1 . 11416 1 258 . 1 1 29 29 VAL HG12 H 1 0.942 0.030 . 1 . . . . 29 VAL HG1 . 11416 1 259 . 1 1 29 29 VAL HG13 H 1 0.942 0.030 . 1 . . . . 29 VAL HG1 . 11416 1 260 . 1 1 29 29 VAL HG21 H 1 0.842 0.030 . 1 . . . . 29 VAL HG2 . 11416 1 261 . 1 1 29 29 VAL HG22 H 1 0.842 0.030 . 1 . . . . 29 VAL HG2 . 11416 1 262 . 1 1 29 29 VAL HG23 H 1 0.842 0.030 . 1 . . . . 29 VAL HG2 . 11416 1 263 . 1 1 29 29 VAL C C 13 178.249 0.300 . 1 . . . . 29 VAL C . 11416 1 264 . 1 1 29 29 VAL CA C 13 66.198 0.300 . 1 . . . . 29 VAL CA . 11416 1 265 . 1 1 29 29 VAL CB C 13 32.116 0.300 . 1 . . . . 29 VAL CB . 11416 1 266 . 1 1 29 29 VAL CG1 C 13 22.466 0.300 . 2 . . . . 29 VAL CG1 . 11416 1 267 . 1 1 29 29 VAL CG2 C 13 21.067 0.300 . 2 . . . . 29 VAL CG2 . 11416 1 268 . 1 1 29 29 VAL N N 15 117.435 0.300 . 1 . . . . 29 VAL N . 11416 1 269 . 1 1 30 30 HIS H H 1 7.423 0.030 . 1 . . . . 30 HIS H . 11416 1 270 . 1 1 30 30 HIS HA H 1 4.129 0.030 . 1 . . . . 30 HIS HA . 11416 1 271 . 1 1 30 30 HIS HB2 H 1 3.154 0.030 . 2 . . . . 30 HIS HB2 . 11416 1 272 . 1 1 30 30 HIS HB3 H 1 2.851 0.030 . 2 . . . . 30 HIS HB3 . 11416 1 273 . 1 1 30 30 HIS HD2 H 1 6.949 0.030 . 1 . . . . 30 HIS HD2 . 11416 1 274 . 1 1 30 30 HIS HE1 H 1 7.968 0.030 . 1 . . . . 30 HIS HE1 . 11416 1 275 . 1 1 30 30 HIS C C 13 176.529 0.300 . 1 . . . . 30 HIS C . 11416 1 276 . 1 1 30 30 HIS CA C 13 59.517 0.300 . 1 . . . . 30 HIS CA . 11416 1 277 . 1 1 30 30 HIS CB C 13 28.794 0.300 . 1 . . . . 30 HIS CB . 11416 1 278 . 1 1 30 30 HIS CD2 C 13 127.365 0.300 . 1 . . . . 30 HIS CD2 . 11416 1 279 . 1 1 30 30 HIS CE1 C 13 140.041 0.300 . 1 . . . . 30 HIS CE1 . 11416 1 280 . 1 1 30 30 HIS N N 15 119.896 0.300 . 1 . . . . 30 HIS N . 11416 1 281 . 1 1 31 31 ILE H H 1 8.274 0.030 . 1 . . . . 31 ILE H . 11416 1 282 . 1 1 31 31 ILE HA H 1 3.481 0.030 . 1 . . . . 31 ILE HA . 11416 1 283 . 1 1 31 31 ILE HB H 1 1.986 0.030 . 1 . . . . 31 ILE HB . 11416 1 284 . 1 1 31 31 ILE HD11 H 1 0.932 0.030 . 1 . . . . 31 ILE HD1 . 11416 1 285 . 1 1 31 31 ILE HD12 H 1 0.932 0.030 . 1 . . . . 31 ILE HD1 . 11416 1 286 . 1 1 31 31 ILE HD13 H 1 0.932 0.030 . 1 . . . . 31 ILE HD1 . 11416 1 287 . 1 1 31 31 ILE HG12 H 1 1.727 0.030 . 2 . . . . 31 ILE HG12 . 11416 1 288 . 1 1 31 31 ILE HG13 H 1 1.520 0.030 . 2 . . . . 31 ILE HG13 . 11416 1 289 . 1 1 31 31 ILE HG21 H 1 1.149 0.030 . 1 . . . . 31 ILE HG2 . 11416 1 290 . 1 1 31 31 ILE HG22 H 1 1.149 0.030 . 1 . . . . 31 ILE HG2 . 11416 1 291 . 1 1 31 31 ILE HG23 H 1 1.149 0.030 . 1 . . . . 31 ILE HG2 . 11416 1 292 . 1 1 31 31 ILE C C 13 177.461 0.300 . 1 . . . . 31 ILE C . 11416 1 293 . 1 1 31 31 ILE CA C 13 65.624 0.300 . 1 . . . . 31 ILE CA . 11416 1 294 . 1 1 31 31 ILE CB C 13 38.099 0.300 . 1 . . . . 31 ILE CB . 11416 1 295 . 1 1 31 31 ILE CD1 C 13 14.109 0.300 . 1 . . . . 31 ILE CD1 . 11416 1 296 . 1 1 31 31 ILE CG1 C 13 28.833 0.300 . 1 . . . . 31 ILE CG1 . 11416 1 297 . 1 1 31 31 ILE CG2 C 13 18.062 0.300 . 1 . . . . 31 ILE CG2 . 11416 1 298 . 1 1 31 31 ILE N N 15 115.102 0.300 . 1 . . . . 31 ILE N . 11416 1 299 . 1 1 32 32 ARG H H 1 7.042 0.030 . 1 . . . . 32 ARG H . 11416 1 300 . 1 1 32 32 ARG HA H 1 4.452 0.030 . 1 . . . . 32 ARG HA . 11416 1 301 . 1 1 32 32 ARG HB2 H 1 1.845 0.030 . 2 . . . . 32 ARG HB2 . 11416 1 302 . 1 1 32 32 ARG HB3 H 1 1.729 0.030 . 2 . . . . 32 ARG HB3 . 11416 1 303 . 1 1 32 32 ARG HD2 H 1 3.130 0.030 . 1 . . . . 32 ARG HD2 . 11416 1 304 . 1 1 32 32 ARG HD3 H 1 3.130 0.030 . 1 . . . . 32 ARG HD3 . 11416 1 305 . 1 1 32 32 ARG HG2 H 1 1.788 0.030 . 2 . . . . 32 ARG HG2 . 11416 1 306 . 1 1 32 32 ARG HG3 H 1 1.586 0.030 . 2 . . . . 32 ARG HG3 . 11416 1 307 . 1 1 32 32 ARG C C 13 178.798 0.300 . 1 . . . . 32 ARG C . 11416 1 308 . 1 1 32 32 ARG CA C 13 58.657 0.300 . 1 . . . . 32 ARG CA . 11416 1 309 . 1 1 32 32 ARG CB C 13 29.968 0.300 . 1 . . . . 32 ARG CB . 11416 1 310 . 1 1 32 32 ARG CD C 13 43.777 0.300 . 1 . . . . 32 ARG CD . 11416 1 311 . 1 1 32 32 ARG CG C 13 27.632 0.300 . 1 . . . . 32 ARG CG . 11416 1 312 . 1 1 32 32 ARG N N 15 118.652 0.300 . 1 . . . . 32 ARG N . 11416 1 313 . 1 1 33 33 VAL H H 1 8.002 0.030 . 1 . . . . 33 VAL H . 11416 1 314 . 1 1 33 33 VAL HA H 1 3.835 0.030 . 1 . . . . 33 VAL HA . 11416 1 315 . 1 1 33 33 VAL HB H 1 1.893 0.030 . 1 . . . . 33 VAL HB . 11416 1 316 . 1 1 33 33 VAL HG11 H 1 0.592 0.030 . 1 . . . . 33 VAL HG1 . 11416 1 317 . 1 1 33 33 VAL HG12 H 1 0.592 0.030 . 1 . . . . 33 VAL HG1 . 11416 1 318 . 1 1 33 33 VAL HG13 H 1 0.592 0.030 . 1 . . . . 33 VAL HG1 . 11416 1 319 . 1 1 33 33 VAL HG21 H 1 0.450 0.030 . 1 . . . . 33 VAL HG2 . 11416 1 320 . 1 1 33 33 VAL HG22 H 1 0.450 0.030 . 1 . . . . 33 VAL HG2 . 11416 1 321 . 1 1 33 33 VAL HG23 H 1 0.450 0.030 . 1 . . . . 33 VAL HG2 . 11416 1 322 . 1 1 33 33 VAL C C 13 177.508 0.300 . 1 . . . . 33 VAL C . 11416 1 323 . 1 1 33 33 VAL CA C 13 64.268 0.300 . 1 . . . . 33 VAL CA . 11416 1 324 . 1 1 33 33 VAL CB C 13 31.053 0.300 . 1 . . . . 33 VAL CB . 11416 1 325 . 1 1 33 33 VAL CG1 C 13 19.805 0.300 . 2 . . . . 33 VAL CG1 . 11416 1 326 . 1 1 33 33 VAL CG2 C 13 19.565 0.300 . 2 . . . . 33 VAL CG2 . 11416 1 327 . 1 1 33 33 VAL N N 15 116.532 0.300 . 1 . . . . 33 VAL N . 11416 1 328 . 1 1 34 34 HIS H H 1 7.337 0.030 . 1 . . . . 34 HIS H . 11416 1 329 . 1 1 34 34 HIS HA H 1 4.728 0.030 . 1 . . . . 34 HIS HA . 11416 1 330 . 1 1 34 34 HIS HB2 H 1 3.258 0.030 . 2 . . . . 34 HIS HB2 . 11416 1 331 . 1 1 34 34 HIS HB3 H 1 3.195 0.030 . 2 . . . . 34 HIS HB3 . 11416 1 332 . 1 1 34 34 HIS HD2 H 1 6.613 0.030 . 1 . . . . 34 HIS HD2 . 11416 1 333 . 1 1 34 34 HIS HE1 H 1 7.942 0.030 . 1 . . . . 34 HIS HE1 . 11416 1 334 . 1 1 34 34 HIS C C 13 175.813 0.300 . 1 . . . . 34 HIS C . 11416 1 335 . 1 1 34 34 HIS CA C 13 55.341 0.300 . 1 . . . . 34 HIS CA . 11416 1 336 . 1 1 34 34 HIS CB C 13 28.466 0.300 . 1 . . . . 34 HIS CB . 11416 1 337 . 1 1 34 34 HIS CD2 C 13 127.434 0.300 . 1 . . . . 34 HIS CD2 . 11416 1 338 . 1 1 34 34 HIS CE1 C 13 139.810 0.300 . 1 . . . . 34 HIS CE1 . 11416 1 339 . 1 1 34 34 HIS N N 15 117.347 0.300 . 1 . . . . 34 HIS N . 11416 1 340 . 1 1 35 35 THR H H 1 7.781 0.030 . 1 . . . . 35 THR H . 11416 1 341 . 1 1 35 35 THR HA H 1 4.293 0.030 . 1 . . . . 35 THR HA . 11416 1 342 . 1 1 35 35 THR HB H 1 4.252 0.030 . 1 . . . . 35 THR HB . 11416 1 343 . 1 1 35 35 THR HG21 H 1 1.191 0.030 . 1 . . . . 35 THR HG2 . 11416 1 344 . 1 1 35 35 THR HG22 H 1 1.191 0.030 . 1 . . . . 35 THR HG2 . 11416 1 345 . 1 1 35 35 THR HG23 H 1 1.191 0.030 . 1 . . . . 35 THR HG2 . 11416 1 346 . 1 1 35 35 THR C C 13 175.359 0.300 . 1 . . . . 35 THR C . 11416 1 347 . 1 1 35 35 THR CA C 13 62.575 0.300 . 1 . . . . 35 THR CA . 11416 1 348 . 1 1 35 35 THR CB C 13 69.829 0.300 . 1 . . . . 35 THR CB . 11416 1 349 . 1 1 35 35 THR CG2 C 13 21.561 0.300 . 1 . . . . 35 THR CG2 . 11416 1 350 . 1 1 35 35 THR N N 15 112.513 0.300 . 1 . . . . 35 THR N . 11416 1 351 . 1 1 36 36 GLY H H 1 8.300 0.030 . 1 . . . . 36 GLY H . 11416 1 352 . 1 1 36 36 GLY HA2 H 1 3.988 0.030 . 1 . . . . 36 GLY HA2 . 11416 1 353 . 1 1 36 36 GLY HA3 H 1 3.988 0.030 . 1 . . . . 36 GLY HA3 . 11416 1 354 . 1 1 36 36 GLY C C 13 174.213 0.300 . 1 . . . . 36 GLY C . 11416 1 355 . 1 1 36 36 GLY CA C 13 45.456 0.300 . 1 . . . . 36 GLY CA . 11416 1 356 . 1 1 36 36 GLY N N 15 111.182 0.300 . 1 . . . . 36 GLY N . 11416 1 357 . 1 1 37 37 SER H H 1 8.197 0.030 . 1 . . . . 37 SER H . 11416 1 358 . 1 1 37 37 SER HA H 1 4.472 0.030 . 1 . . . . 37 SER HA . 11416 1 359 . 1 1 37 37 SER HB2 H 1 4.059 0.030 . 1 . . . . 37 SER HB2 . 11416 1 360 . 1 1 37 37 SER HB3 H 1 4.059 0.030 . 1 . . . . 37 SER HB3 . 11416 1 361 . 1 1 37 37 SER CA C 13 58.038 0.300 . 1 . . . . 37 SER CA . 11416 1 362 . 1 1 37 37 SER CB C 13 58.499 0.300 . 1 . . . . 37 SER CB . 11416 1 363 . 1 1 37 37 SER N N 15 115.460 0.300 . 1 . . . . 37 SER N . 11416 1 364 . 1 1 39 39 PRO HA H 1 4.412 0.030 . 1 . . . . 39 PRO HA . 11416 1 365 . 1 1 39 39 PRO HB2 H 1 1.916 0.030 . 2 . . . . 39 PRO HB2 . 11416 1 366 . 1 1 39 39 PRO HB3 H 1 2.233 0.030 . 2 . . . . 39 PRO HB3 . 11416 1 367 . 1 1 39 39 PRO HD2 H 1 3.568 0.030 . 1 . . . . 39 PRO HD2 . 11416 1 368 . 1 1 39 39 PRO HD3 H 1 3.568 0.030 . 1 . . . . 39 PRO HD3 . 11416 1 369 . 1 1 39 39 PRO HG2 H 1 1.953 0.030 . 1 . . . . 39 PRO HG2 . 11416 1 370 . 1 1 39 39 PRO HG3 H 1 1.953 0.030 . 1 . . . . 39 PRO HG3 . 11416 1 371 . 1 1 39 39 PRO C C 13 177.341 0.300 . 1 . . . . 39 PRO C . 11416 1 372 . 1 1 39 39 PRO CA C 13 63.232 0.300 . 1 . . . . 39 PRO CA . 11416 1 373 . 1 1 39 39 PRO CB C 13 32.143 0.300 . 1 . . . . 39 PRO CB . 11416 1 374 . 1 1 39 39 PRO CD C 13 49.735 0.300 . 1 . . . . 39 PRO CD . 11416 1 375 . 1 1 39 39 PRO CG C 13 27.090 0.300 . 1 . . . . 39 PRO CG . 11416 1 376 . 1 1 40 40 SER H H 1 8.493 0.030 . 1 . . . . 40 SER H . 11416 1 377 . 1 1 40 40 SER HA H 1 4.470 0.030 . 1 . . . . 40 SER HA . 11416 1 378 . 1 1 40 40 SER HB2 H 1 3.829 0.030 . 1 . . . . 40 SER HB2 . 11416 1 379 . 1 1 40 40 SER HB3 H 1 3.829 0.030 . 1 . . . . 40 SER HB3 . 11416 1 380 . 1 1 40 40 SER CA C 13 58.232 0.300 . 1 . . . . 40 SER CA . 11416 1 381 . 1 1 40 40 SER CB C 13 63.892 0.300 . 1 . . . . 40 SER CB . 11416 1 382 . 1 1 40 40 SER N N 15 116.400 0.300 . 1 . . . . 40 SER N . 11416 1 stop_ save_