data_11475 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11475 _Entry.Title ; Solution structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-05 _Entry.Accession_date 2012-03-06 _Entry.Last_release_date 2015-01-20 _Entry.Original_release_date 2015-01-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.21 _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 Naoya Tochio . . . 11475 2 Takashi Umehara . . . 11475 3 Takanori Kigawa . . . 11475 4 Shigeyuki Yokoyama . . . 11475 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11475 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 132 11475 '15N chemical shifts' 27 11475 '1H chemical shifts' 207 11475 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 . . 2015-01-20 2012-03-05 original author . 11475 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11475 _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 structures of the DNA-binding domains of immune-related zinc-finger protein ZFAT' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Naoya Tochio . . . 11475 1 2 Takashi Umehara . . . 11475 1 3 Takanori Kigawa . . . 11475 1 4 Shigeyuki Yokoyama . . . 11475 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11475 _Assembly.ID 1 _Assembly.Name protein _Assembly.BMRB_code . _Assembly.Number_of_components . _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 protein 1 $protein A . yes native no no . . . 11475 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 11475 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 protein 1 CYS 12 12 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 12 CYS SG . . . . ZN 11475 1 2 coordination single . 1 protein 1 CYS 15 15 SG . 2 'ZINC ION' 2 ZN 1 1 ZN . . 15 CYS SG . . . . ZN 11475 1 3 coordination single . 1 protein 1 HIS 28 28 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 28 HIS NE2 . . . . ZN 11475 1 4 coordination single . 1 protein 1 HIS 32 32 NE2 . 2 'ZINC ION' 2 ZN 1 1 ZN . . 32 HIS NE2 . . . . ZN 11475 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 2els . . . . . . 11475 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein _Entity.Sf_category entity _Entity.Sf_framecode protein _Entity.Entry_ID 11475 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name protein _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSSGSSGKPYKCPQCSYASA IKANLNVHLRKHTGEK ; _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 36 _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 2015-11-26 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 11487 . entity_1 . . . . . 100.00 92 100.00 100.00 8.05e-16 . . . . 11475 1 2 no PDB 2ELT . "Solution Structure Of The 3rd C2h2 Zinc Finger Of Human Zinc Finger Protein 406" . . . . . 100.00 36 100.00 100.00 4.31e-16 . . . . 11475 1 3 no PDB 2RSI . "Solution Structures Of The Dna-binding Domains Of Immune-related Zinc- Finger Protein Zfat" . . . . . 100.00 92 100.00 100.00 8.05e-16 . . . . 11475 1 4 no PDB 2RUU . "Solution Structures Of The Dna-binding Domain (zf3) Of Immune-related Zinc-finger Protein Zfat" . . . . . 100.00 36 100.00 100.00 4.31e-16 . . . . 11475 1 5 no PDB 2RV7 . "Solution Structures Of The Dna-binding Domains (zf3-zf4-zf5) Of Immune-related Zinc-finger Protein Zfat" . . . . . 100.00 92 100.00 100.00 8.05e-16 . . . . 11475 1 6 no REF XP_012578353 . "PREDICTED: zinc finger protein ZFAT [Condylura cristata]" . . . . . 80.56 1353 100.00 100.00 4.31e-10 . . . . 11475 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 . 11475 1 2 . SER . 11475 1 3 . SER . 11475 1 4 . GLY . 11475 1 5 . SER . 11475 1 6 . SER . 11475 1 7 . GLY . 11475 1 8 . LYS . 11475 1 9 . PRO . 11475 1 10 . TYR . 11475 1 11 . LYS . 11475 1 12 . CYS . 11475 1 13 . PRO . 11475 1 14 . GLN . 11475 1 15 . CYS . 11475 1 16 . SER . 11475 1 17 . TYR . 11475 1 18 . ALA . 11475 1 19 . SER . 11475 1 20 . ALA . 11475 1 21 . ILE . 11475 1 22 . LYS . 11475 1 23 . ALA . 11475 1 24 . ASN . 11475 1 25 . LEU . 11475 1 26 . ASN . 11475 1 27 . VAL . 11475 1 28 . HIS . 11475 1 29 . LEU . 11475 1 30 . ARG . 11475 1 31 . LYS . 11475 1 32 . HIS . 11475 1 33 . THR . 11475 1 34 . GLY . 11475 1 35 . GLU . 11475 1 36 . LYS . 11475 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 11475 1 . SER 2 2 11475 1 . SER 3 3 11475 1 . GLY 4 4 11475 1 . SER 5 5 11475 1 . SER 6 6 11475 1 . GLY 7 7 11475 1 . LYS 8 8 11475 1 . PRO 9 9 11475 1 . TYR 10 10 11475 1 . LYS 11 11 11475 1 . CYS 12 12 11475 1 . PRO 13 13 11475 1 . GLN 14 14 11475 1 . CYS 15 15 11475 1 . SER 16 16 11475 1 . TYR 17 17 11475 1 . ALA 18 18 11475 1 . SER 19 19 11475 1 . ALA 20 20 11475 1 . ILE 21 21 11475 1 . LYS 22 22 11475 1 . ALA 23 23 11475 1 . ASN 24 24 11475 1 . LEU 25 25 11475 1 . ASN 26 26 11475 1 . VAL 27 27 11475 1 . HIS 28 28 11475 1 . LEU 29 29 11475 1 . ARG 30 30 11475 1 . LYS 31 31 11475 1 . HIS 32 32 11475 1 . THR 33 33 11475 1 . GLY 34 34 11475 1 . GLU 35 35 11475 1 . LYS 36 36 11475 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 11475 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _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 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 11475 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 11475 2 ZN 'Three letter code' 11475 2 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 1 ZN $chem_comp_ZN 11475 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ZN ZN 11475 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 11475 _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 $protein . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 11475 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 11475 _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 $protein . 'cell free synthesis' 'E. coli - cell free' 'E. coli' . 562 Escherichia coli . . . . . . . . . . . . . . . . P060718-01 . . . . . . 11475 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 11475 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _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=1S/Zn/q+2 InChI InChI 1.03 11475 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 11475 ZN [Zn++] SMILES CACTVS 3.341 11475 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 11475 ZN [Zn+2] SMILES ACDLabs 10.04 11475 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 11475 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11475 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 11475 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11475 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 ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11475 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11475 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 protein '[U-13C; U-15N]' . . 1 $protein . protein 1.09 . . mM . . . . 11475 1 2 TRIS [U-2H] . . . . . . 20 . . mM . . . . 11475 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 11475 1 4 DTT [U-2H] . . . . . . 1 . . mM . . . . 11475 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 11475 1 6 'zinc chloride' 'natural abundance' . . . . . . 50 . . uM . . . . 11475 1 7 H2O . . . . . . solvent 90 . . % . . . . 11475 1 8 D2O . . . . . . solvent 10 . . % . . . . 11475 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11475 _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 . mM 11475 1 pH 7.0 . pH 11475 1 pressure 1 . atm 11475 1 temperature 296 . K 11475 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11475 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11475 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11475 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11475 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11475 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11475 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 11475 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 11475 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11475 3 stop_ save_ save_Kujira _Software.Sf_category software _Software.Sf_framecode Kujira _Software.Entry_ID 11475 _Software.ID 4 _Software.Name Kujira _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'N. Kobayashi' . . 11475 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11475 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11475 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 11475 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11475 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 11475 _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 11475 _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 . . . 11475 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 11475 _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 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11475 1 2 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11475 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11475 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shift reference of 1H was based on the proton of water 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 water protons . . . . ppm 4.792 internal indirect 0.251449530 . . . . . . . . . 11475 1 H 1 water protons . . . . ppm 4.792 internal direct 1 . . . . . . . . . 11475 1 N 15 water protons . . . . ppm 4.792 internal indirect 0.101329118 . . . . . . . . . 11475 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11475 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_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 1H-15N NOESY' . . . 11475 1 2 '3D 1H-13C NOESY' . . . 11475 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 3.901 0.030 . 1 . . . . 7 GLY HA2 . 11475 1 2 . 1 1 7 7 GLY HA3 H 1 3.901 0.030 . 1 . . . . 7 GLY HA3 . 11475 1 3 . 1 1 7 7 GLY CA C 13 45.264 0.300 . 1 . . . . 7 GLY CA . 11475 1 4 . 1 1 8 8 LYS HA H 1 4.422 0.030 . 1 . . . . 8 LYS HA . 11475 1 5 . 1 1 8 8 LYS HB2 H 1 1.508 0.030 . 2 . . . . 8 LYS HB2 . 11475 1 6 . 1 1 8 8 LYS HB3 H 1 1.287 0.030 . 2 . . . . 8 LYS HB3 . 11475 1 7 . 1 1 8 8 LYS HD2 H 1 1.525 0.030 . 2 . . . . 8 LYS HD2 . 11475 1 8 . 1 1 8 8 LYS HD3 H 1 1.466 0.030 . 2 . . . . 8 LYS HD3 . 11475 1 9 . 1 1 8 8 LYS HE2 H 1 2.931 0.030 . 1 . . . . 8 LYS HE2 . 11475 1 10 . 1 1 8 8 LYS HE3 H 1 2.931 0.030 . 1 . . . . 8 LYS HE3 . 11475 1 11 . 1 1 8 8 LYS HG2 H 1 1.302 0.030 . 2 . . . . 8 LYS HG2 . 11475 1 12 . 1 1 8 8 LYS HG3 H 1 1.181 0.030 . 2 . . . . 8 LYS HG3 . 11475 1 13 . 1 1 8 8 LYS CA C 13 53.583 0.300 . 1 . . . . 8 LYS CA . 11475 1 14 . 1 1 8 8 LYS CB C 13 33.120 0.300 . 1 . . . . 8 LYS CB . 11475 1 15 . 1 1 8 8 LYS CD C 13 29.527 0.300 . 1 . . . . 8 LYS CD . 11475 1 16 . 1 1 8 8 LYS CE C 13 42.317 0.300 . 1 . . . . 8 LYS CE . 11475 1 17 . 1 1 8 8 LYS CG C 13 24.794 0.300 . 1 . . . . 8 LYS CG . 11475 1 18 . 1 1 9 9 PRO HA H 1 4.121 0.030 . 1 . . . . 9 PRO HA . 11475 1 19 . 1 1 9 9 PRO HB2 H 1 1.980 0.030 . 2 . . . . 9 PRO HB2 . 11475 1 20 . 1 1 9 9 PRO HB3 H 1 1.189 0.030 . 2 . . . . 9 PRO HB3 . 11475 1 21 . 1 1 9 9 PRO HD2 H 1 3.550 0.030 . 2 . . . . 9 PRO HD2 . 11475 1 22 . 1 1 9 9 PRO HD3 H 1 3.470 0.030 . 2 . . . . 9 PRO HD3 . 11475 1 23 . 1 1 9 9 PRO HG2 H 1 1.786 0.030 . 2 . . . . 9 PRO HG2 . 11475 1 24 . 1 1 9 9 PRO HG3 H 1 1.449 0.030 . 2 . . . . 9 PRO HG3 . 11475 1 25 . 1 1 9 9 PRO C C 13 176.392 0.300 . 1 . . . . 9 PRO C . 11475 1 26 . 1 1 9 9 PRO CA C 13 63.495 0.300 . 1 . . . . 9 PRO CA . 11475 1 27 . 1 1 9 9 PRO CB C 13 32.212 0.300 . 1 . . . . 9 PRO CB . 11475 1 28 . 1 1 9 9 PRO CD C 13 50.432 0.300 . 1 . . . . 9 PRO CD . 11475 1 29 . 1 1 9 9 PRO CG C 13 26.644 0.300 . 1 . . . . 9 PRO CG . 11475 1 30 . 1 1 10 10 TYR H H 1 7.801 0.030 . 1 . . . . 10 TYR H . 11475 1 31 . 1 1 10 10 TYR HA H 1 4.607 0.030 . 1 . . . . 10 TYR HA . 11475 1 32 . 1 1 10 10 TYR HB2 H 1 2.945 0.030 . 1 . . . . 10 TYR HB2 . 11475 1 33 . 1 1 10 10 TYR HB3 H 1 2.945 0.030 . 1 . . . . 10 TYR HB3 . 11475 1 34 . 1 1 10 10 TYR HD1 H 1 7.044 0.030 . 1 . . . . 10 TYR HD1 . 11475 1 35 . 1 1 10 10 TYR HD2 H 1 7.044 0.030 . 1 . . . . 10 TYR HD2 . 11475 1 36 . 1 1 10 10 TYR HE1 H 1 6.874 0.030 . 1 . . . . 10 TYR HE1 . 11475 1 37 . 1 1 10 10 TYR HE2 H 1 6.874 0.030 . 1 . . . . 10 TYR HE2 . 11475 1 38 . 1 1 10 10 TYR C C 13 173.957 0.300 . 1 . . . . 10 TYR C . 11475 1 39 . 1 1 10 10 TYR CA C 13 57.623 0.300 . 1 . . . . 10 TYR CA . 11475 1 40 . 1 1 10 10 TYR CB C 13 36.849 0.300 . 1 . . . . 10 TYR CB . 11475 1 41 . 1 1 10 10 TYR CD1 C 13 133.194 0.300 . 1 . . . . 10 TYR CD1 . 11475 1 42 . 1 1 10 10 TYR CD2 C 13 133.194 0.300 . 1 . . . . 10 TYR CD2 . 11475 1 43 . 1 1 10 10 TYR CE1 C 13 118.432 0.300 . 1 . . . . 10 TYR CE1 . 11475 1 44 . 1 1 10 10 TYR CE2 C 13 118.432 0.300 . 1 . . . . 10 TYR CE2 . 11475 1 45 . 1 1 10 10 TYR N N 15 119.413 0.300 . 1 . . . . 10 TYR N . 11475 1 46 . 1 1 11 11 LYS H H 1 8.208 0.030 . 1 . . . . 11 LYS H . 11475 1 47 . 1 1 11 11 LYS HA H 1 4.679 0.030 . 1 . . . . 11 LYS HA . 11475 1 48 . 1 1 11 11 LYS HB2 H 1 1.920 0.030 . 2 . . . . 11 LYS HB2 . 11475 1 49 . 1 1 11 11 LYS HB3 H 1 1.646 0.030 . 2 . . . . 11 LYS HB3 . 11475 1 50 . 1 1 11 11 LYS HD2 H 1 1.719 0.030 . 2 . . . . 11 LYS HD2 . 11475 1 51 . 1 1 11 11 LYS HD3 H 1 1.577 0.030 . 2 . . . . 11 LYS HD3 . 11475 1 52 . 1 1 11 11 LYS HE2 H 1 2.957 0.030 . 1 . . . . 11 LYS HE2 . 11475 1 53 . 1 1 11 11 LYS HE3 H 1 2.957 0.030 . 1 . . . . 11 LYS HE3 . 11475 1 54 . 1 1 11 11 LYS HG2 H 1 1.426 0.030 . 2 . . . . 11 LYS HG2 . 11475 1 55 . 1 1 11 11 LYS HG3 H 1 1.361 0.030 . 2 . . . . 11 LYS HG3 . 11475 1 56 . 1 1 11 11 LYS C C 13 175.723 0.300 . 1 . . . . 11 LYS C . 11475 1 57 . 1 1 11 11 LYS CA C 13 54.852 0.300 . 1 . . . . 11 LYS CA . 11475 1 58 . 1 1 11 11 LYS CB C 13 34.567 0.300 . 1 . . . . 11 LYS CB . 11475 1 59 . 1 1 11 11 LYS CD C 13 28.900 0.300 . 1 . . . . 11 LYS CD . 11475 1 60 . 1 1 11 11 LYS CE C 13 42.303 0.300 . 1 . . . . 11 LYS CE . 11475 1 61 . 1 1 11 11 LYS CG C 13 24.606 0.300 . 1 . . . . 11 LYS CG . 11475 1 62 . 1 1 11 11 LYS N N 15 124.483 0.300 . 1 . . . . 11 LYS N . 11475 1 63 . 1 1 12 12 CYS H H 1 8.923 0.030 . 1 . . . . 12 CYS H . 11475 1 64 . 1 1 12 12 CYS HA H 1 4.675 0.030 . 1 . . . . 12 CYS HA . 11475 1 65 . 1 1 12 12 CYS HB2 H 1 3.500 0.030 . 2 . . . . 12 CYS HB2 . 11475 1 66 . 1 1 12 12 CYS HB3 H 1 2.779 0.030 . 2 . . . . 12 CYS HB3 . 11475 1 67 . 1 1 12 12 CYS C C 13 174.837 0.300 . 1 . . . . 12 CYS C . 11475 1 68 . 1 1 12 12 CYS CA C 13 57.638 0.300 . 1 . . . . 12 CYS CA . 11475 1 69 . 1 1 12 12 CYS CB C 13 30.718 0.300 . 1 . . . . 12 CYS CB . 11475 1 70 . 1 1 12 12 CYS N N 15 129.300 0.300 . 1 . . . . 12 CYS N . 11475 1 71 . 1 1 13 13 PRO HA H 1 4.647 0.030 . 1 . . . . 13 PRO HA . 11475 1 72 . 1 1 13 13 PRO HB2 H 1 2.419 0.030 . 2 . . . . 13 PRO HB2 . 11475 1 73 . 1 1 13 13 PRO HB3 H 1 2.048 0.030 . 2 . . . . 13 PRO HB3 . 11475 1 74 . 1 1 13 13 PRO HD2 H 1 4.427 0.030 . 2 . . . . 13 PRO HD2 . 11475 1 75 . 1 1 13 13 PRO HD3 H 1 4.073 0.030 . 2 . . . . 13 PRO HD3 . 11475 1 76 . 1 1 13 13 PRO HG2 H 1 2.181 0.030 . 2 . . . . 13 PRO HG2 . 11475 1 77 . 1 1 13 13 PRO HG3 H 1 2.062 0.030 . 2 . . . . 13 PRO HG3 . 11475 1 78 . 1 1 13 13 PRO C C 13 177.663 0.300 . 1 . . . . 13 PRO C . 11475 1 79 . 1 1 13 13 PRO CA C 13 63.898 0.300 . 1 . . . . 13 PRO CA . 11475 1 80 . 1 1 13 13 PRO CB C 13 32.530 0.300 . 1 . . . . 13 PRO CB . 11475 1 81 . 1 1 13 13 PRO CD C 13 51.482 0.300 . 1 . . . . 13 PRO CD . 11475 1 82 . 1 1 13 13 PRO CG C 13 27.256 0.300 . 1 . . . . 13 PRO CG . 11475 1 83 . 1 1 14 14 GLN H H 1 9.628 0.030 . 1 . . . . 14 GLN H . 11475 1 84 . 1 1 14 14 GLN HA H 1 4.434 0.030 . 1 . . . . 14 GLN HA . 11475 1 85 . 1 1 14 14 GLN HB2 H 1 1.643 0.030 . 2 . . . . 14 GLN HB2 . 11475 1 86 . 1 1 14 14 GLN HB3 H 1 0.913 0.030 . 2 . . . . 14 GLN HB3 . 11475 1 87 . 1 1 14 14 GLN HE21 H 1 7.289 0.030 . 2 . . . . 14 GLN HE21 . 11475 1 88 . 1 1 14 14 GLN HE22 H 1 6.793 0.030 . 2 . . . . 14 GLN HE22 . 11475 1 89 . 1 1 14 14 GLN HG2 H 1 2.019 0.030 . 2 . . . . 14 GLN HG2 . 11475 1 90 . 1 1 14 14 GLN HG3 H 1 1.886 0.030 . 2 . . . . 14 GLN HG3 . 11475 1 91 . 1 1 14 14 GLN C C 13 174.858 0.300 . 1 . . . . 14 GLN C . 11475 1 92 . 1 1 14 14 GLN CA C 13 56.137 0.300 . 1 . . . . 14 GLN CA . 11475 1 93 . 1 1 14 14 GLN CB C 13 30.751 0.300 . 1 . . . . 14 GLN CB . 11475 1 94 . 1 1 14 14 GLN CG C 13 34.674 0.300 . 1 . . . . 14 GLN CG . 11475 1 95 . 1 1 14 14 GLN N N 15 119.831 0.300 . 1 . . . . 14 GLN N . 11475 1 96 . 1 1 14 14 GLN NE2 N 15 110.760 0.300 . 1 . . . . 14 GLN NE2 . 11475 1 97 . 1 1 15 15 CYS H H 1 7.959 0.030 . 1 . . . . 15 CYS H . 11475 1 98 . 1 1 15 15 CYS HA H 1 5.009 0.030 . 1 . . . . 15 CYS HA . 11475 1 99 . 1 1 15 15 CYS HB2 H 1 3.437 0.030 . 2 . . . . 15 CYS HB2 . 11475 1 100 . 1 1 15 15 CYS HB3 H 1 3.213 0.030 . 2 . . . . 15 CYS HB3 . 11475 1 101 . 1 1 15 15 CYS C C 13 173.170 0.300 . 1 . . . . 15 CYS C . 11475 1 102 . 1 1 15 15 CYS CA C 13 58.656 0.300 . 1 . . . . 15 CYS CA . 11475 1 103 . 1 1 15 15 CYS CB C 13 29.849 0.300 . 1 . . . . 15 CYS CB . 11475 1 104 . 1 1 15 15 CYS N N 15 120.940 0.300 . 1 . . . . 15 CYS N . 11475 1 105 . 1 1 16 16 SER H H 1 8.028 0.030 . 1 . . . . 16 SER H . 11475 1 106 . 1 1 16 16 SER HA H 1 4.400 0.030 . 1 . . . . 16 SER HA . 11475 1 107 . 1 1 16 16 SER HB2 H 1 4.098 0.030 . 2 . . . . 16 SER HB2 . 11475 1 108 . 1 1 16 16 SER HB3 H 1 3.935 0.030 . 2 . . . . 16 SER HB3 . 11475 1 109 . 1 1 16 16 SER C C 13 174.257 0.300 . 1 . . . . 16 SER C . 11475 1 110 . 1 1 16 16 SER CA C 13 59.587 0.300 . 1 . . . . 16 SER CA . 11475 1 111 . 1 1 16 16 SER CB C 13 63.824 0.300 . 1 . . . . 16 SER CB . 11475 1 112 . 1 1 16 16 SER N N 15 110.866 0.300 . 1 . . . . 16 SER N . 11475 1 113 . 1 1 17 17 TYR H H 1 9.020 0.030 . 1 . . . . 17 TYR H . 11475 1 114 . 1 1 17 17 TYR HA H 1 3.953 0.030 . 1 . . . . 17 TYR HA . 11475 1 115 . 1 1 17 17 TYR HB2 H 1 2.636 0.030 . 2 . . . . 17 TYR HB2 . 11475 1 116 . 1 1 17 17 TYR HB3 H 1 2.031 0.030 . 2 . . . . 17 TYR HB3 . 11475 1 117 . 1 1 17 17 TYR HD1 H 1 6.542 0.030 . 1 . . . . 17 TYR HD1 . 11475 1 118 . 1 1 17 17 TYR HD2 H 1 6.542 0.030 . 1 . . . . 17 TYR HD2 . 11475 1 119 . 1 1 17 17 TYR HE1 H 1 6.452 0.030 . 1 . . . . 17 TYR HE1 . 11475 1 120 . 1 1 17 17 TYR HE2 H 1 6.452 0.030 . 1 . . . . 17 TYR HE2 . 11475 1 121 . 1 1 17 17 TYR C C 13 173.170 0.300 . 1 . . . . 17 TYR C . 11475 1 122 . 1 1 17 17 TYR CA C 13 60.885 0.300 . 1 . . . . 17 TYR CA . 11475 1 123 . 1 1 17 17 TYR CB C 13 39.543 0.300 . 1 . . . . 17 TYR CB . 11475 1 124 . 1 1 17 17 TYR CD1 C 13 132.580 0.300 . 1 . . . . 17 TYR CD1 . 11475 1 125 . 1 1 17 17 TYR CD2 C 13 132.580 0.300 . 1 . . . . 17 TYR CD2 . 11475 1 126 . 1 1 17 17 TYR CE1 C 13 117.095 0.300 . 1 . . . . 17 TYR CE1 . 11475 1 127 . 1 1 17 17 TYR CE2 C 13 117.095 0.300 . 1 . . . . 17 TYR CE2 . 11475 1 128 . 1 1 17 17 TYR N N 15 128.129 0.300 . 1 . . . . 17 TYR N . 11475 1 129 . 1 1 18 18 ALA H H 1 6.899 0.030 . 1 . . . . 18 ALA H . 11475 1 130 . 1 1 18 18 ALA HA H 1 4.896 0.030 . 1 . . . . 18 ALA HA . 11475 1 131 . 1 1 18 18 ALA HB1 H 1 1.136 0.030 . 1 . . . . 18 ALA HB . 11475 1 132 . 1 1 18 18 ALA HB2 H 1 1.136 0.030 . 1 . . . . 18 ALA HB . 11475 1 133 . 1 1 18 18 ALA HB3 H 1 1.136 0.030 . 1 . . . . 18 ALA HB . 11475 1 134 . 1 1 18 18 ALA C C 13 175.065 0.300 . 1 . . . . 18 ALA C . 11475 1 135 . 1 1 18 18 ALA CA C 13 50.569 0.300 . 1 . . . . 18 ALA CA . 11475 1 136 . 1 1 18 18 ALA CB C 13 22.969 0.300 . 1 . . . . 18 ALA CB . 11475 1 137 . 1 1 18 18 ALA N N 15 127.893 0.300 . 1 . . . . 18 ALA N . 11475 1 138 . 1 1 19 19 SER H H 1 8.641 0.030 . 1 . . . . 19 SER H . 11475 1 139 . 1 1 19 19 SER HA H 1 4.505 0.030 . 1 . . . . 19 SER HA . 11475 1 140 . 1 1 19 19 SER HB2 H 1 3.987 0.030 . 2 . . . . 19 SER HB2 . 11475 1 141 . 1 1 19 19 SER HB3 H 1 3.417 0.030 . 2 . . . . 19 SER HB3 . 11475 1 142 . 1 1 19 19 SER C C 13 173.435 0.300 . 1 . . . . 19 SER C . 11475 1 143 . 1 1 19 19 SER CA C 13 56.482 0.300 . 1 . . . . 19 SER CA . 11475 1 144 . 1 1 19 19 SER CB C 13 65.315 0.300 . 1 . . . . 19 SER CB . 11475 1 145 . 1 1 19 19 SER N N 15 111.532 0.300 . 1 . . . . 19 SER N . 11475 1 146 . 1 1 20 20 ALA HA H 1 4.597 0.030 . 1 . . . . 20 ALA HA . 11475 1 147 . 1 1 20 20 ALA HB1 H 1 1.579 0.030 . 1 . . . . 20 ALA HB . 11475 1 148 . 1 1 20 20 ALA HB2 H 1 1.579 0.030 . 1 . . . . 20 ALA HB . 11475 1 149 . 1 1 20 20 ALA HB3 H 1 1.579 0.030 . 1 . . . . 20 ALA HB . 11475 1 150 . 1 1 20 20 ALA CA C 13 53.212 0.300 . 1 . . . . 20 ALA CA . 11475 1 151 . 1 1 20 20 ALA CB C 13 19.532 0.300 . 1 . . . . 20 ALA CB . 11475 1 152 . 1 1 21 21 ILE H H 1 8.510 0.030 . 1 . . . . 21 ILE H . 11475 1 153 . 1 1 21 21 ILE HA H 1 4.464 0.030 . 1 . . . . 21 ILE HA . 11475 1 154 . 1 1 21 21 ILE HB H 1 1.917 0.030 . 1 . . . . 21 ILE HB . 11475 1 155 . 1 1 21 21 ILE HD11 H 1 0.889 0.030 . 1 . . . . 21 ILE HD1 . 11475 1 156 . 1 1 21 21 ILE HD12 H 1 0.889 0.030 . 1 . . . . 21 ILE HD1 . 11475 1 157 . 1 1 21 21 ILE HD13 H 1 0.889 0.030 . 1 . . . . 21 ILE HD1 . 11475 1 158 . 1 1 21 21 ILE HG12 H 1 1.469 0.030 . 2 . . . . 21 ILE HG12 . 11475 1 159 . 1 1 21 21 ILE HG13 H 1 1.200 0.030 . 2 . . . . 21 ILE HG13 . 11475 1 160 . 1 1 21 21 ILE HG21 H 1 0.977 0.030 . 1 . . . . 21 ILE HG2 . 11475 1 161 . 1 1 21 21 ILE HG22 H 1 0.977 0.030 . 1 . . . . 21 ILE HG2 . 11475 1 162 . 1 1 21 21 ILE HG23 H 1 0.977 0.030 . 1 . . . . 21 ILE HG2 . 11475 1 163 . 1 1 21 21 ILE C C 13 176.600 0.300 . 1 . . . . 21 ILE C . 11475 1 164 . 1 1 21 21 ILE CA C 13 59.484 0.300 . 1 . . . . 21 ILE CA . 11475 1 165 . 1 1 21 21 ILE CB C 13 39.639 0.300 . 1 . . . . 21 ILE CB . 11475 1 166 . 1 1 21 21 ILE CD1 C 13 12.516 0.300 . 1 . . . . 21 ILE CD1 . 11475 1 167 . 1 1 21 21 ILE CG1 C 13 26.990 0.300 . 1 . . . . 21 ILE CG1 . 11475 1 168 . 1 1 21 21 ILE CG2 C 13 18.115 0.300 . 1 . . . . 21 ILE CG2 . 11475 1 169 . 1 1 21 21 ILE N N 15 118.142 0.300 . 1 . . . . 21 ILE N . 11475 1 170 . 1 1 22 22 LYS HA H 1 3.022 0.030 . 1 . . . . 22 LYS HA . 11475 1 171 . 1 1 22 22 LYS HB2 H 1 1.447 0.030 . 2 . . . . 22 LYS HB2 . 11475 1 172 . 1 1 22 22 LYS HB3 H 1 0.832 0.030 . 2 . . . . 22 LYS HB3 . 11475 1 173 . 1 1 22 22 LYS HD2 H 1 1.482 0.030 . 2 . . . . 22 LYS HD2 . 11475 1 174 . 1 1 22 22 LYS HD3 H 1 1.413 0.030 . 2 . . . . 22 LYS HD3 . 11475 1 175 . 1 1 22 22 LYS HE2 H 1 2.891 0.030 . 1 . . . . 22 LYS HE2 . 11475 1 176 . 1 1 22 22 LYS HE3 H 1 2.891 0.030 . 1 . . . . 22 LYS HE3 . 11475 1 177 . 1 1 22 22 LYS HG2 H 1 1.116 0.030 . 2 . . . . 22 LYS HG2 . 11475 1 178 . 1 1 22 22 LYS HG3 H 1 0.878 0.030 . 2 . . . . 22 LYS HG3 . 11475 1 179 . 1 1 22 22 LYS C C 13 178.541 0.300 . 1 . . . . 22 LYS C . 11475 1 180 . 1 1 22 22 LYS CA C 13 60.396 0.300 . 1 . . . . 22 LYS CA . 11475 1 181 . 1 1 22 22 LYS CB C 13 31.384 0.300 . 1 . . . . 22 LYS CB . 11475 1 182 . 1 1 22 22 LYS CD C 13 28.951 0.300 . 1 . . . . 22 LYS CD . 11475 1 183 . 1 1 22 22 LYS CE C 13 42.050 0.300 . 1 . . . . 22 LYS CE . 11475 1 184 . 1 1 22 22 LYS CG C 13 24.749 0.300 . 1 . . . . 22 LYS CG . 11475 1 185 . 1 1 23 23 ALA H H 1 8.675 0.030 . 1 . . . . 23 ALA H . 11475 1 186 . 1 1 23 23 ALA HA H 1 4.074 0.030 . 1 . . . . 23 ALA HA . 11475 1 187 . 1 1 23 23 ALA HB1 H 1 1.385 0.030 . 1 . . . . 23 ALA HB . 11475 1 188 . 1 1 23 23 ALA HB2 H 1 1.385 0.030 . 1 . . . . 23 ALA HB . 11475 1 189 . 1 1 23 23 ALA HB3 H 1 1.385 0.030 . 1 . . . . 23 ALA HB . 11475 1 190 . 1 1 23 23 ALA C C 13 179.714 0.300 . 1 . . . . 23 ALA C . 11475 1 191 . 1 1 23 23 ALA CA C 13 55.154 0.300 . 1 . . . . 23 ALA CA . 11475 1 192 . 1 1 23 23 ALA CB C 13 18.366 0.300 . 1 . . . . 23 ALA CB . 11475 1 193 . 1 1 23 23 ALA N N 15 119.179 0.300 . 1 . . . . 23 ALA N . 11475 1 194 . 1 1 24 24 ASN H H 1 7.076 0.030 . 1 . . . . 24 ASN H . 11475 1 195 . 1 1 24 24 ASN HA H 1 4.520 0.030 . 1 . . . . 24 ASN HA . 11475 1 196 . 1 1 24 24 ASN HB2 H 1 3.298 0.030 . 2 . . . . 24 ASN HB2 . 11475 1 197 . 1 1 24 24 ASN HB3 H 1 3.172 0.030 . 2 . . . . 24 ASN HB3 . 11475 1 198 . 1 1 24 24 ASN HD21 H 1 7.339 0.030 . 2 . . . . 24 ASN HD21 . 11475 1 199 . 1 1 24 24 ASN HD22 H 1 7.231 0.030 . 2 . . . . 24 ASN HD22 . 11475 1 200 . 1 1 24 24 ASN C C 13 178.878 0.300 . 1 . . . . 24 ASN C . 11475 1 201 . 1 1 24 24 ASN CA C 13 55.201 0.300 . 1 . . . . 24 ASN CA . 11475 1 202 . 1 1 24 24 ASN CB C 13 36.909 0.300 . 1 . . . . 24 ASN CB . 11475 1 203 . 1 1 24 24 ASN N N 15 114.705 0.300 . 1 . . . . 24 ASN N . 11475 1 204 . 1 1 24 24 ASN ND2 N 15 110.941 0.300 . 1 . . . . 24 ASN ND2 . 11475 1 205 . 1 1 25 25 LEU H H 1 7.499 0.030 . 1 . . . . 25 LEU H . 11475 1 206 . 1 1 25 25 LEU HA H 1 4.396 0.030 . 1 . . . . 25 LEU HA . 11475 1 207 . 1 1 25 25 LEU HB2 H 1 2.211 0.030 . 2 . . . . 25 LEU HB2 . 11475 1 208 . 1 1 25 25 LEU HB3 H 1 1.547 0.030 . 2 . . . . 25 LEU HB3 . 11475 1 209 . 1 1 25 25 LEU HD11 H 1 1.075 0.030 . 1 . . . . 25 LEU HD1 . 11475 1 210 . 1 1 25 25 LEU HD12 H 1 1.075 0.030 . 1 . . . . 25 LEU HD1 . 11475 1 211 . 1 1 25 25 LEU HD13 H 1 1.075 0.030 . 1 . . . . 25 LEU HD1 . 11475 1 212 . 1 1 25 25 LEU HD21 H 1 1.017 0.030 . 1 . . . . 25 LEU HD2 . 11475 1 213 . 1 1 25 25 LEU HD22 H 1 1.017 0.030 . 1 . . . . 25 LEU HD2 . 11475 1 214 . 1 1 25 25 LEU HD23 H 1 1.017 0.030 . 1 . . . . 25 LEU HD2 . 11475 1 215 . 1 1 25 25 LEU HG H 1 1.786 0.030 . 1 . . . . 25 LEU HG . 11475 1 216 . 1 1 25 25 LEU C C 13 177.627 0.300 . 1 . . . . 25 LEU C . 11475 1 217 . 1 1 25 25 LEU CA C 13 57.935 0.300 . 1 . . . . 25 LEU CA . 11475 1 218 . 1 1 25 25 LEU CB C 13 40.216 0.300 . 1 . . . . 25 LEU CB . 11475 1 219 . 1 1 25 25 LEU CD1 C 13 23.054 0.300 . 2 . . . . 25 LEU CD1 . 11475 1 220 . 1 1 25 25 LEU CD2 C 13 25.820 0.300 . 2 . . . . 25 LEU CD2 . 11475 1 221 . 1 1 25 25 LEU CG C 13 27.404 0.300 . 1 . . . . 25 LEU CG . 11475 1 222 . 1 1 25 25 LEU N N 15 122.849 0.300 . 1 . . . . 25 LEU N . 11475 1 223 . 1 1 26 26 ASN H H 1 8.088 0.030 . 1 . . . . 26 ASN H . 11475 1 224 . 1 1 26 26 ASN HA H 1 4.399 0.030 . 1 . . . . 26 ASN HA . 11475 1 225 . 1 1 26 26 ASN HB2 H 1 2.901 0.030 . 2 . . . . 26 ASN HB2 . 11475 1 226 . 1 1 26 26 ASN HB3 H 1 2.807 0.030 . 2 . . . . 26 ASN HB3 . 11475 1 227 . 1 1 26 26 ASN HD21 H 1 7.574 0.030 . 2 . . . . 26 ASN HD21 . 11475 1 228 . 1 1 26 26 ASN HD22 H 1 6.769 0.030 . 2 . . . . 26 ASN HD22 . 11475 1 229 . 1 1 26 26 ASN C C 13 178.015 0.300 . 1 . . . . 26 ASN C . 11475 1 230 . 1 1 26 26 ASN CA C 13 56.661 0.300 . 1 . . . . 26 ASN CA . 11475 1 231 . 1 1 26 26 ASN CB C 13 37.549 0.300 . 1 . . . . 26 ASN CB . 11475 1 232 . 1 1 26 26 ASN N N 15 117.517 0.300 . 1 . . . . 26 ASN N . 11475 1 233 . 1 1 26 26 ASN ND2 N 15 110.721 0.300 . 1 . . . . 26 ASN ND2 . 11475 1 234 . 1 1 27 27 VAL H H 1 7.469 0.030 . 1 . . . . 27 VAL H . 11475 1 235 . 1 1 27 27 VAL HA H 1 3.611 0.030 . 1 . . . . 27 VAL HA . 11475 1 236 . 1 1 27 27 VAL HB H 1 2.080 0.030 . 1 . . . . 27 VAL HB . 11475 1 237 . 1 1 27 27 VAL HG11 H 1 1.100 0.030 . 1 . . . . 27 VAL HG1 . 11475 1 238 . 1 1 27 27 VAL HG12 H 1 1.100 0.030 . 1 . . . . 27 VAL HG1 . 11475 1 239 . 1 1 27 27 VAL HG13 H 1 1.100 0.030 . 1 . . . . 27 VAL HG1 . 11475 1 240 . 1 1 27 27 VAL HG21 H 1 0.931 0.030 . 1 . . . . 27 VAL HG2 . 11475 1 241 . 1 1 27 27 VAL HG22 H 1 0.931 0.030 . 1 . . . . 27 VAL HG2 . 11475 1 242 . 1 1 27 27 VAL HG23 H 1 0.931 0.030 . 1 . . . . 27 VAL HG2 . 11475 1 243 . 1 1 27 27 VAL C C 13 178.363 0.300 . 1 . . . . 27 VAL C . 11475 1 244 . 1 1 27 27 VAL CA C 13 66.403 0.300 . 1 . . . . 27 VAL CA . 11475 1 245 . 1 1 27 27 VAL CB C 13 32.212 0.300 . 1 . . . . 27 VAL CB . 11475 1 246 . 1 1 27 27 VAL CG1 C 13 22.550 0.300 . 2 . . . . 27 VAL CG1 . 11475 1 247 . 1 1 27 27 VAL CG2 C 13 21.206 0.300 . 2 . . . . 27 VAL CG2 . 11475 1 248 . 1 1 27 27 VAL N N 15 118.731 0.300 . 1 . . . . 27 VAL N . 11475 1 249 . 1 1 28 28 HIS H H 1 7.793 0.030 . 1 . . . . 28 HIS H . 11475 1 250 . 1 1 28 28 HIS HA H 1 3.827 0.030 . 1 . . . . 28 HIS HA . 11475 1 251 . 1 1 28 28 HIS HB2 H 1 3.233 0.030 . 2 . . . . 28 HIS HB2 . 11475 1 252 . 1 1 28 28 HIS HB3 H 1 2.470 0.030 . 2 . . . . 28 HIS HB3 . 11475 1 253 . 1 1 28 28 HIS HD2 H 1 6.850 0.030 . 1 . . . . 28 HIS HD2 . 11475 1 254 . 1 1 28 28 HIS HE1 H 1 7.553 0.030 . 1 . . . . 28 HIS HE1 . 11475 1 255 . 1 1 28 28 HIS C C 13 176.634 0.300 . 1 . . . . 28 HIS C . 11475 1 256 . 1 1 28 28 HIS CA C 13 60.108 0.300 . 1 . . . . 28 HIS CA . 11475 1 257 . 1 1 28 28 HIS CB C 13 27.778 0.300 . 1 . . . . 28 HIS CB . 11475 1 258 . 1 1 28 28 HIS CD2 C 13 126.429 0.300 . 1 . . . . 28 HIS CD2 . 11475 1 259 . 1 1 28 28 HIS CE1 C 13 138.405 0.300 . 1 . . . . 28 HIS CE1 . 11475 1 260 . 1 1 28 28 HIS N N 15 121.308 0.300 . 1 . . . . 28 HIS N . 11475 1 261 . 1 1 29 29 LEU H H 1 8.566 0.030 . 1 . . . . 29 LEU H . 11475 1 262 . 1 1 29 29 LEU HA H 1 3.841 0.030 . 1 . . . . 29 LEU HA . 11475 1 263 . 1 1 29 29 LEU HB2 H 1 1.922 0.030 . 2 . . . . 29 LEU HB2 . 11475 1 264 . 1 1 29 29 LEU HB3 H 1 1.643 0.030 . 2 . . . . 29 LEU HB3 . 11475 1 265 . 1 1 29 29 LEU HD11 H 1 1.071 0.030 . 1 . . . . 29 LEU HD1 . 11475 1 266 . 1 1 29 29 LEU HD12 H 1 1.071 0.030 . 1 . . . . 29 LEU HD1 . 11475 1 267 . 1 1 29 29 LEU HD13 H 1 1.071 0.030 . 1 . . . . 29 LEU HD1 . 11475 1 268 . 1 1 29 29 LEU HD21 H 1 1.231 0.030 . 1 . . . . 29 LEU HD2 . 11475 1 269 . 1 1 29 29 LEU HD22 H 1 1.231 0.030 . 1 . . . . 29 LEU HD2 . 11475 1 270 . 1 1 29 29 LEU HD23 H 1 1.231 0.030 . 1 . . . . 29 LEU HD2 . 11475 1 271 . 1 1 29 29 LEU HG H 1 2.065 0.030 . 1 . . . . 29 LEU HG . 11475 1 272 . 1 1 29 29 LEU C C 13 179.344 0.300 . 1 . . . . 29 LEU C . 11475 1 273 . 1 1 29 29 LEU CA C 13 58.188 0.300 . 1 . . . . 29 LEU CA . 11475 1 274 . 1 1 29 29 LEU CB C 13 42.268 0.300 . 1 . . . . 29 LEU CB . 11475 1 275 . 1 1 29 29 LEU CD1 C 13 25.483 0.300 . 2 . . . . 29 LEU CD1 . 11475 1 276 . 1 1 29 29 LEU CD2 C 13 24.709 0.300 . 2 . . . . 29 LEU CD2 . 11475 1 277 . 1 1 29 29 LEU CG C 13 27.385 0.300 . 1 . . . . 29 LEU CG . 11475 1 278 . 1 1 29 29 LEU N N 15 116.829 0.300 . 1 . . . . 29 LEU N . 11475 1 279 . 1 1 30 30 ARG H H 1 7.232 0.030 . 1 . . . . 30 ARG H . 11475 1 280 . 1 1 30 30 ARG HA H 1 4.123 0.030 . 1 . . . . 30 ARG HA . 11475 1 281 . 1 1 30 30 ARG HB2 H 1 1.926 0.030 . 2 . . . . 30 ARG HB2 . 11475 1 282 . 1 1 30 30 ARG HB3 H 1 1.794 0.030 . 2 . . . . 30 ARG HB3 . 11475 1 283 . 1 1 30 30 ARG HD2 H 1 3.194 0.030 . 1 . . . . 30 ARG HD2 . 11475 1 284 . 1 1 30 30 ARG HD3 H 1 3.194 0.030 . 1 . . . . 30 ARG HD3 . 11475 1 285 . 1 1 30 30 ARG HG2 H 1 1.859 0.030 . 2 . . . . 30 ARG HG2 . 11475 1 286 . 1 1 30 30 ARG HG3 H 1 1.663 0.030 . 2 . . . . 30 ARG HG3 . 11475 1 287 . 1 1 30 30 ARG C C 13 178.468 0.300 . 1 . . . . 30 ARG C . 11475 1 288 . 1 1 30 30 ARG CA C 13 58.298 0.300 . 1 . . . . 30 ARG CA . 11475 1 289 . 1 1 30 30 ARG CB C 13 29.857 0.300 . 1 . . . . 30 ARG CB . 11475 1 290 . 1 1 30 30 ARG CD C 13 43.662 0.300 . 1 . . . . 30 ARG CD . 11475 1 291 . 1 1 30 30 ARG CG C 13 27.632 0.300 . 1 . . . . 30 ARG CG . 11475 1 292 . 1 1 30 30 ARG N N 15 117.021 0.300 . 1 . . . . 30 ARG N . 11475 1 293 . 1 1 31 31 LYS H H 1 7.896 0.030 . 1 . . . . 31 LYS H . 11475 1 294 . 1 1 31 31 LYS HA H 1 3.971 0.030 . 1 . . . . 31 LYS HA . 11475 1 295 . 1 1 31 31 LYS HB2 H 1 1.361 0.030 . 1 . . . . 31 LYS HB2 . 11475 1 296 . 1 1 31 31 LYS HB3 H 1 1.361 0.030 . 1 . . . . 31 LYS HB3 . 11475 1 297 . 1 1 31 31 LYS HD2 H 1 1.388 0.030 . 1 . . . . 31 LYS HD2 . 11475 1 298 . 1 1 31 31 LYS HD3 H 1 1.388 0.030 . 1 . . . . 31 LYS HD3 . 11475 1 299 . 1 1 31 31 LYS HE2 H 1 2.845 0.030 . 1 . . . . 31 LYS HE2 . 11475 1 300 . 1 1 31 31 LYS HE3 H 1 2.845 0.030 . 1 . . . . 31 LYS HE3 . 11475 1 301 . 1 1 31 31 LYS HG2 H 1 1.155 0.030 . 1 . . . . 31 LYS HG2 . 11475 1 302 . 1 1 31 31 LYS HG3 H 1 1.155 0.030 . 1 . . . . 31 LYS HG3 . 11475 1 303 . 1 1 31 31 LYS C C 13 178.071 0.300 . 1 . . . . 31 LYS C . 11475 1 304 . 1 1 31 31 LYS CA C 13 57.896 0.300 . 1 . . . . 31 LYS CA . 11475 1 305 . 1 1 31 31 LYS CB C 13 31.466 0.300 . 1 . . . . 31 LYS CB . 11475 1 306 . 1 1 31 31 LYS CD C 13 29.115 0.300 . 1 . . . . 31 LYS CD . 11475 1 307 . 1 1 31 31 LYS CE C 13 41.911 0.300 . 1 . . . . 31 LYS CE . 11475 1 308 . 1 1 31 31 LYS CG C 13 24.666 0.300 . 1 . . . . 31 LYS CG . 11475 1 309 . 1 1 31 31 LYS N N 15 118.025 0.300 . 1 . . . . 31 LYS N . 11475 1 310 . 1 1 32 32 HIS H H 1 7.281 0.030 . 1 . . . . 32 HIS H . 11475 1 311 . 1 1 32 32 HIS HA H 1 4.734 0.030 . 1 . . . . 32 HIS HA . 11475 1 312 . 1 1 32 32 HIS HB2 H 1 3.268 0.030 . 2 . . . . 32 HIS HB2 . 11475 1 313 . 1 1 32 32 HIS HB3 H 1 3.121 0.030 . 2 . . . . 32 HIS HB3 . 11475 1 314 . 1 1 32 32 HIS HD2 H 1 6.623 0.030 . 1 . . . . 32 HIS HD2 . 11475 1 315 . 1 1 32 32 HIS HE1 H 1 7.938 0.030 . 1 . . . . 32 HIS HE1 . 11475 1 316 . 1 1 32 32 HIS C C 13 175.800 0.300 . 1 . . . . 32 HIS C . 11475 1 317 . 1 1 32 32 HIS CA C 13 55.720 0.300 . 1 . . . . 32 HIS CA . 11475 1 318 . 1 1 32 32 HIS CB C 13 28.713 0.300 . 1 . . . . 32 HIS CB . 11475 1 319 . 1 1 32 32 HIS CD2 C 13 127.339 0.300 . 1 . . . . 32 HIS CD2 . 11475 1 320 . 1 1 32 32 HIS CE1 C 13 139.658 0.300 . 1 . . . . 32 HIS CE1 . 11475 1 321 . 1 1 32 32 HIS N N 15 115.240 0.300 . 1 . . . . 32 HIS N . 11475 1 322 . 1 1 33 33 THR H H 1 7.799 0.030 . 1 . . . . 33 THR H . 11475 1 323 . 1 1 33 33 THR HA H 1 4.341 0.030 . 1 . . . . 33 THR HA . 11475 1 324 . 1 1 33 33 THR HB H 1 4.316 0.030 . 1 . . . . 33 THR HB . 11475 1 325 . 1 1 33 33 THR HG21 H 1 1.239 0.030 . 1 . . . . 33 THR HG2 . 11475 1 326 . 1 1 33 33 THR HG22 H 1 1.239 0.030 . 1 . . . . 33 THR HG2 . 11475 1 327 . 1 1 33 33 THR HG23 H 1 1.239 0.030 . 1 . . . . 33 THR HG2 . 11475 1 328 . 1 1 33 33 THR C C 13 175.459 0.300 . 1 . . . . 33 THR C . 11475 1 329 . 1 1 33 33 THR CA C 13 62.645 0.300 . 1 . . . . 33 THR CA . 11475 1 330 . 1 1 33 33 THR CB C 13 69.778 0.300 . 1 . . . . 33 THR CB . 11475 1 331 . 1 1 33 33 THR CG2 C 13 21.536 0.300 . 1 . . . . 33 THR CG2 . 11475 1 332 . 1 1 33 33 THR N N 15 112.379 0.300 . 1 . . . . 33 THR N . 11475 1 333 . 1 1 34 34 GLY H H 1 8.298 0.030 . 1 . . . . 34 GLY H . 11475 1 334 . 1 1 34 34 GLY HA2 H 1 3.997 0.030 . 2 . . . . 34 GLY HA2 . 11475 1 335 . 1 1 34 34 GLY HA3 H 1 3.949 0.030 . 2 . . . . 34 GLY HA3 . 11475 1 336 . 1 1 34 34 GLY C C 13 174.092 0.300 . 1 . . . . 34 GLY C . 11475 1 337 . 1 1 34 34 GLY CA C 13 45.413 0.300 . 1 . . . . 34 GLY CA . 11475 1 338 . 1 1 34 34 GLY N N 15 110.964 0.300 . 1 . . . . 34 GLY N . 11475 1 339 . 1 1 35 35 GLU H H 1 8.070 0.030 . 1 . . . . 35 GLU H . 11475 1 340 . 1 1 35 35 GLU HA H 1 4.258 0.030 . 1 . . . . 35 GLU HA . 11475 1 341 . 1 1 35 35 GLU HB2 H 1 2.053 0.030 . 2 . . . . 35 GLU HB2 . 11475 1 342 . 1 1 35 35 GLU HB3 H 1 1.918 0.030 . 2 . . . . 35 GLU HB3 . 11475 1 343 . 1 1 35 35 GLU HG2 H 1 2.279 0.030 . 2 . . . . 35 GLU HG2 . 11475 1 344 . 1 1 35 35 GLU HG3 H 1 2.233 0.030 . 2 . . . . 35 GLU HG3 . 11475 1 345 . 1 1 35 35 GLU C C 13 175.562 0.300 . 1 . . . . 35 GLU C . 11475 1 346 . 1 1 35 35 GLU CA C 13 56.662 0.300 . 1 . . . . 35 GLU CA . 11475 1 347 . 1 1 35 35 GLU CB C 13 30.532 0.300 . 1 . . . . 35 GLU CB . 11475 1 348 . 1 1 35 35 GLU CG C 13 36.365 0.300 . 1 . . . . 35 GLU CG . 11475 1 349 . 1 1 35 35 GLU N N 15 120.906 0.300 . 1 . . . . 35 GLU N . 11475 1 350 . 1 1 36 36 LYS H H 1 7.988 0.030 . 1 . . . . 36 LYS H . 11475 1 351 . 1 1 36 36 LYS HA H 1 4.139 0.030 . 1 . . . . 36 LYS HA . 11475 1 352 . 1 1 36 36 LYS HB2 H 1 1.813 0.030 . 2 . . . . 36 LYS HB2 . 11475 1 353 . 1 1 36 36 LYS HB3 H 1 1.707 0.030 . 2 . . . . 36 LYS HB3 . 11475 1 354 . 1 1 36 36 LYS HD2 H 1 1.650 0.030 . 1 . . . . 36 LYS HD2 . 11475 1 355 . 1 1 36 36 LYS HD3 H 1 1.650 0.030 . 1 . . . . 36 LYS HD3 . 11475 1 356 . 1 1 36 36 LYS HE2 H 1 2.980 0.030 . 1 . . . . 36 LYS HE2 . 11475 1 357 . 1 1 36 36 LYS HE3 H 1 2.980 0.030 . 1 . . . . 36 LYS HE3 . 11475 1 358 . 1 1 36 36 LYS HG2 H 1 1.387 0.030 . 1 . . . . 36 LYS HG2 . 11475 1 359 . 1 1 36 36 LYS HG3 H 1 1.387 0.030 . 1 . . . . 36 LYS HG3 . 11475 1 360 . 1 1 36 36 LYS C C 13 181.337 0.300 . 1 . . . . 36 LYS C . 11475 1 361 . 1 1 36 36 LYS CA C 13 57.686 0.300 . 1 . . . . 36 LYS CA . 11475 1 362 . 1 1 36 36 LYS CB C 13 33.723 0.300 . 1 . . . . 36 LYS CB . 11475 1 363 . 1 1 36 36 LYS CD C 13 29.190 0.300 . 1 . . . . 36 LYS CD . 11475 1 364 . 1 1 36 36 LYS CE C 13 42.317 0.300 . 1 . . . . 36 LYS CE . 11475 1 365 . 1 1 36 36 LYS CG C 13 24.694 0.300 . 1 . . . . 36 LYS CG . 11475 1 366 . 1 1 36 36 LYS N N 15 127.191 0.300 . 1 . . . . 36 LYS N . 11475 1 stop_ save_