data_18749 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18749 _Entry.Title ; Ligase 10C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-10-01 _Entry.Accession_date 2012-10-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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 Fa-An Chao . . . 18749 2 Aleardo Morelli . . . 18749 3 John Haugner . . . 18749 4 Lewis Churchfield . . . 18749 5 Leonardo Hagmann . . . 18749 6 Lei Shi . . . 18749 7 Larry Masterson . . . 18749 8 Ritimukta Sarangi . . . 18749 9 Gianluigi Veglia . . . 18749 10 Burckhard Seelig . . . 18749 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18749 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Protein . 18749 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18749 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 227 18749 '15N chemical shifts' 61 18749 '1H chemical shifts' 320 18749 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 2 . . 2013-02-18 2012-10-01 update BMRB 'update entry citation' 18749 1 . . 2012-11-02 2012-10-01 original author 'original release' 18749 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LZE 'BMRB Entry Tracking System' 18749 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18749 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23222886 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of a primordial catalytic fold generated by in vitro evolution.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Chem. Biol.' _Citation.Journal_name_full 'Nature chemical biology' _Citation.Journal_volume 9 _Citation.Journal_issue 2 _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 81 _Citation.Page_last 83 _Citation.Year 2013 _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 Fa-An Chao . . . 18749 1 2 Aleardo Morelli . . . 18749 1 3 'John C Haugner' Iii . . . 18749 1 4 Lewis Churchfield . . . 18749 1 5 Leonardo Hagmann . N. . 18749 1 6 Lei Shi . . . 18749 1 7 Larry Masterson . R. . 18749 1 8 Ritimukta Sarangi . . . 18749 1 9 Gianluigi Veglia . . . 18749 1 10 Burckhard Seelig . . . 18749 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18749 _Assembly.ID 1 _Assembly.Name 'Ligase 10C' _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 'Ligase 10C' 1 $entity A . yes native no no . . . 18749 1 2 'Zinc Ion' 2 $entity_ZN B . no native no no . . . 18749 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 'Ligase 10C' 1 CYS 20 20 SG . 2 'Zinc Ion' 2 ZN 1 1 ZN . . . . . . . . . . 18749 1 2 coordination single . 1 'Ligase 10C' 1 CYS 23 23 SG . 2 'Zinc Ion' 2 ZN 1 1 ZN . . . . . . . . . . 18749 1 3 coordination single . 1 'Ligase 10C' 1 CYS 57 57 SG . 2 'Zinc Ion' 2 ZN 1 1 ZN . . . . . . . . . . 18749 1 4 coordination single . 1 'Ligase 10C' 1 CYS 60 60 SG . 2 'Zinc Ion' 2 ZN 1 1 ZN . . . . . . . . . . 18749 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18749 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; MGAPVPYPDPLEPRGGKHIC AICGNNAEDYKHTDMDLTYT DRDYKNCESYHKCSDLCQYC RYQKDLAIHHQHHHGGSMGM SGSGTGY ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 9795.925 _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 2LZE . "Ligase 10c" . . . . . 98.85 87 100.00 100.00 4.81e-56 . . . . 18749 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 . MET . 18749 1 2 . GLY . 18749 1 3 . ALA . 18749 1 4 . PRO . 18749 1 5 . VAL . 18749 1 6 . PRO . 18749 1 7 . TYR . 18749 1 8 . PRO . 18749 1 9 . ASP . 18749 1 10 . PRO . 18749 1 11 . LEU . 18749 1 12 . GLU . 18749 1 13 . PRO . 18749 1 14 . ARG . 18749 1 15 . GLY . 18749 1 16 . GLY . 18749 1 17 . LYS . 18749 1 18 . HIS . 18749 1 19 . ILE . 18749 1 20 . CYS . 18749 1 21 . ALA . 18749 1 22 . ILE . 18749 1 23 . CYS . 18749 1 24 . GLY . 18749 1 25 . ASN . 18749 1 26 . ASN . 18749 1 27 . ALA . 18749 1 28 . GLU . 18749 1 29 . ASP . 18749 1 30 . TYR . 18749 1 31 . LYS . 18749 1 32 . HIS . 18749 1 33 . THR . 18749 1 34 . ASP . 18749 1 35 . MET . 18749 1 36 . ASP . 18749 1 37 . LEU . 18749 1 38 . THR . 18749 1 39 . TYR . 18749 1 40 . THR . 18749 1 41 . ASP . 18749 1 42 . ARG . 18749 1 43 . ASP . 18749 1 44 . TYR . 18749 1 45 . LYS . 18749 1 46 . ASN . 18749 1 47 . CYS . 18749 1 48 . GLU . 18749 1 49 . SER . 18749 1 50 . TYR . 18749 1 51 . HIS . 18749 1 52 . LYS . 18749 1 53 . CYS . 18749 1 54 . SER . 18749 1 55 . ASP . 18749 1 56 . LEU . 18749 1 57 . CYS . 18749 1 58 . GLN . 18749 1 59 . TYR . 18749 1 60 . CYS . 18749 1 61 . ARG . 18749 1 62 . TYR . 18749 1 63 . GLN . 18749 1 64 . LYS . 18749 1 65 . ASP . 18749 1 66 . LEU . 18749 1 67 . ALA . 18749 1 68 . ILE . 18749 1 69 . HIS . 18749 1 70 . HIS . 18749 1 71 . GLN . 18749 1 72 . HIS . 18749 1 73 . HIS . 18749 1 74 . HIS . 18749 1 75 . GLY . 18749 1 76 . GLY . 18749 1 77 . SER . 18749 1 78 . MET . 18749 1 79 . GLY . 18749 1 80 . MET . 18749 1 81 . SER . 18749 1 82 . GLY . 18749 1 83 . SER . 18749 1 84 . GLY . 18749 1 85 . THR . 18749 1 86 . GLY . 18749 1 87 . TYR . 18749 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 . MET 1 1 18749 1 . GLY 2 2 18749 1 . ALA 3 3 18749 1 . PRO 4 4 18749 1 . VAL 5 5 18749 1 . PRO 6 6 18749 1 . TYR 7 7 18749 1 . PRO 8 8 18749 1 . ASP 9 9 18749 1 . PRO 10 10 18749 1 . LEU 11 11 18749 1 . GLU 12 12 18749 1 . PRO 13 13 18749 1 . ARG 14 14 18749 1 . GLY 15 15 18749 1 . GLY 16 16 18749 1 . LYS 17 17 18749 1 . HIS 18 18 18749 1 . ILE 19 19 18749 1 . CYS 20 20 18749 1 . ALA 21 21 18749 1 . ILE 22 22 18749 1 . CYS 23 23 18749 1 . GLY 24 24 18749 1 . ASN 25 25 18749 1 . ASN 26 26 18749 1 . ALA 27 27 18749 1 . GLU 28 28 18749 1 . ASP 29 29 18749 1 . TYR 30 30 18749 1 . LYS 31 31 18749 1 . HIS 32 32 18749 1 . THR 33 33 18749 1 . ASP 34 34 18749 1 . MET 35 35 18749 1 . ASP 36 36 18749 1 . LEU 37 37 18749 1 . THR 38 38 18749 1 . TYR 39 39 18749 1 . THR 40 40 18749 1 . ASP 41 41 18749 1 . ARG 42 42 18749 1 . ASP 43 43 18749 1 . TYR 44 44 18749 1 . LYS 45 45 18749 1 . ASN 46 46 18749 1 . CYS 47 47 18749 1 . GLU 48 48 18749 1 . SER 49 49 18749 1 . TYR 50 50 18749 1 . HIS 51 51 18749 1 . LYS 52 52 18749 1 . CYS 53 53 18749 1 . SER 54 54 18749 1 . ASP 55 55 18749 1 . LEU 56 56 18749 1 . CYS 57 57 18749 1 . GLN 58 58 18749 1 . TYR 59 59 18749 1 . CYS 60 60 18749 1 . ARG 61 61 18749 1 . TYR 62 62 18749 1 . GLN 63 63 18749 1 . LYS 64 64 18749 1 . ASP 65 65 18749 1 . LEU 66 66 18749 1 . ALA 67 67 18749 1 . ILE 68 68 18749 1 . HIS 69 69 18749 1 . HIS 70 70 18749 1 . GLN 71 71 18749 1 . HIS 72 72 18749 1 . HIS 73 73 18749 1 . HIS 74 74 18749 1 . GLY 75 75 18749 1 . GLY 76 76 18749 1 . SER 77 77 18749 1 . MET 78 78 18749 1 . GLY 79 79 18749 1 . MET 80 80 18749 1 . SER 81 81 18749 1 . GLY 82 82 18749 1 . SER 83 83 18749 1 . GLY 84 84 18749 1 . THR 85 85 18749 1 . GLY 86 86 18749 1 . TYR 87 87 18749 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 18749 _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 18749 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 18749 2 ZN 'Three letter code' 18749 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 18749 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 18749 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 18749 _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 . . organism . 'artificially evolved enzyme' . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18749 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 18749 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET24 . . . . . . 18749 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 18749 _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 2012-04-05 _Chem_comp.Modified_date 2012-04-05 _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 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 18749 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 18749 ZN [Zn++] SMILES CACTVS 3.341 18749 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 18749 ZN [Zn+2] SMILES ACDLabs 10.04 18749 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 18749 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18749 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 18749 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18749 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 . 18749 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18749 _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 entity '[U-99% 15N]' . . 1 $entity . . 1 . . mM . . . . 18749 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18749 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18749 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 18749 1 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 18749 1 6 beta-mercaptoenthanol 'natural abundance' . . . . . . 10 . . mM . . . . 18749 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18749 _Sample.ID 2 _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 entity '[U-99% 13C; U-99% 15N]' . . 1 $entity . . 1 . . mM . . . . 18749 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18749 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18749 2 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 18749 2 5 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 18749 2 6 beta-mercaptoenthanol 'natural abundance' . . . . . . 10 . . mM . . . . 18749 2 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 18749 _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' 0.16 . M 18749 1 pH 7.5 . pH 18749 1 pressure 1 . atm 18749 1 temperature 298 . K 18749 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18749 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18749 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18749 1 'structure solution' 18749 1 stop_ save_ save_PINE _Software.Sf_category software _Software.Sf_framecode PINE _Software.Entry_ID 18749 _Software.ID 2 _Software.Name PINE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bahrami, Markley, Assadi, and Eghbalnia' . . 18749 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18749 2 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 18749 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18749 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 18749 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18749 1 2 spectrometer_2 Varian INOVA . 600 . . . 18749 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 18749 _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 HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 6 '3D H(CCO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 7 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 9 '2D 1H-15N CPMG' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 10 '2D 1H-15N T1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 11 '2D 1H-15N T2' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 1 12 '2D 1H-15N ssNOE' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18749 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 18749 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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 0.00 na indirect 0.251449530 . . . . . . . . . 18749 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18749 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18749 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 18749 _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 HNCACB' . . . 18749 1 2 '3D CBCA(CO)NH' . . . 18749 1 3 '3D 1H-15N TOCSY' . . . 18749 1 6 '3D H(CCO)NH' . . . 18749 1 7 '3D C(CO)NH' . . . 18749 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 4 4 PRO HA H 1 4.391 0.04 . 1 . . . A 4 PRO HA . 18749 1 2 . 1 1 4 4 PRO HB2 H 1 2.184 0.04 . 2 . . . A 4 PRO HB2 . 18749 1 3 . 1 1 4 4 PRO HB3 H 1 2.184 0.04 . 2 . . . A 4 PRO HB3 . 18749 1 4 . 1 1 4 4 PRO HG2 H 1 1.949 0.04 . 2 . . . A 4 PRO HG2 . 18749 1 5 . 1 1 4 4 PRO HG3 H 1 1.949 0.04 . 2 . . . A 4 PRO HG3 . 18749 1 6 . 1 1 4 4 PRO HD2 H 1 3.58 0.04 . 2 . . . A 4 PRO HD2 . 18749 1 7 . 1 1 4 4 PRO HD3 H 1 3.58 0.04 . 2 . . . A 4 PRO HD3 . 18749 1 8 . 1 1 4 4 PRO C C 13 176.097 0.5 . 1 . . . A 4 PRO C . 18749 1 9 . 1 1 4 4 PRO CA C 13 62.96475 0.5 . 1 . . . A 4 PRO CA . 18749 1 10 . 1 1 4 4 PRO CB C 13 31.90175 0.5 . 1 . . . A 4 PRO CB . 18749 1 11 . 1 1 4 4 PRO CG C 13 27.531 0.5 . 1 . . . A 4 PRO CG . 18749 1 12 . 1 1 4 4 PRO CD C 13 50.411 0.5 . 1 . . . A 4 PRO CD . 18749 1 13 . 1 1 5 5 VAL H H 1 8.149 0.04 . 1 . . . A 5 VAL H . 18749 1 14 . 1 1 5 5 VAL HA H 1 4.341 0.04 . 1 . . . A 5 VAL HA . 18749 1 15 . 1 1 5 5 VAL HB H 1 2.021 0.04 . 1 . . . A 5 VAL HB . 18749 1 16 . 1 1 5 5 VAL HG11 H 1 0.925 0.04 . 2 . . . A 5 VAL HG11 . 18749 1 17 . 1 1 5 5 VAL HG12 H 1 0.925 0.04 . 2 . . . A 5 VAL HG12 . 18749 1 18 . 1 1 5 5 VAL HG13 H 1 0.925 0.04 . 2 . . . A 5 VAL HG13 . 18749 1 19 . 1 1 5 5 VAL HG21 H 1 0.925 0.04 . 2 . . . A 5 VAL HG21 . 18749 1 20 . 1 1 5 5 VAL HG22 H 1 0.925 0.04 . 2 . . . A 5 VAL HG22 . 18749 1 21 . 1 1 5 5 VAL HG23 H 1 0.925 0.04 . 2 . . . A 5 VAL HG23 . 18749 1 22 . 1 1 5 5 VAL CA C 13 59.763 0.5 . 1 . . . A 5 VAL CA . 18749 1 23 . 1 1 5 5 VAL CB C 13 32.567 0.5 . 1 . . . A 5 VAL CB . 18749 1 24 . 1 1 5 5 VAL N N 15 121.993 0.3 . 1 . . . A 5 VAL N . 18749 1 25 . 1 1 6 6 PRO HA H 1 4.256 0.04 . 1 . . . A 6 PRO HA . 18749 1 26 . 1 1 6 6 PRO HB2 H 1 2.084 0.04 . 2 . . . A 6 PRO HB2 . 18749 1 27 . 1 1 6 6 PRO HB3 H 1 2.084 0.04 . 2 . . . A 6 PRO HB3 . 18749 1 28 . 1 1 6 6 PRO HG2 H 1 1.852 0.04 . 2 . . . A 6 PRO HG2 . 18749 1 29 . 1 1 6 6 PRO HG3 H 1 1.852 0.04 . 2 . . . A 6 PRO HG3 . 18749 1 30 . 1 1 6 6 PRO HD2 H 1 3.593 0.04 . 2 . . . A 6 PRO HD2 . 18749 1 31 . 1 1 6 6 PRO HD3 H 1 3.593 0.04 . 2 . . . A 6 PRO HD3 . 18749 1 32 . 1 1 6 6 PRO C C 13 176.167 0.5 . 1 . . . A 6 PRO C . 18749 1 33 . 1 1 6 6 PRO CA C 13 63.13775 0.5 . 1 . . . A 6 PRO CA . 18749 1 34 . 1 1 6 6 PRO CB C 13 31.87725 0.5 . 1 . . . A 6 PRO CB . 18749 1 35 . 1 1 6 6 PRO CG C 13 27.377 0.5 . 1 . . . A 6 PRO CG . 18749 1 36 . 1 1 6 6 PRO CD C 13 50.858 0.5 . 1 . . . A 6 PRO CD . 18749 1 37 . 1 1 7 7 TYR H H 1 7.945 0.04 . 1 . . . A 7 TYR H . 18749 1 38 . 1 1 7 7 TYR HA H 1 4.443 0.04 . 1 . . . A 7 TYR HA . 18749 1 39 . 1 1 7 7 TYR HB2 H 1 2.979 0.04 . 2 . . . A 7 TYR HB2 . 18749 1 40 . 1 1 7 7 TYR HB3 H 1 2.812 0.04 . 2 . . . A 7 TYR HB3 . 18749 1 41 . 1 1 7 7 TYR CA C 13 55.602 0.5 . 1 . . . A 7 TYR CA . 18749 1 42 . 1 1 7 7 TYR CB C 13 38.212 0.5 . 1 . . . A 7 TYR CB . 18749 1 43 . 1 1 7 7 TYR N N 15 121.107 0.3 . 1 . . . A 7 TYR N . 18749 1 44 . 1 1 8 8 PRO HA H 1 4.288 0.04 . 1 . . . A 8 PRO HA . 18749 1 45 . 1 1 8 8 PRO HB2 H 1 2.104 0.04 . 2 . . . A 8 PRO HB2 . 18749 1 46 . 1 1 8 8 PRO HB3 H 1 2.104 0.04 . 2 . . . A 8 PRO HB3 . 18749 1 47 . 1 1 8 8 PRO HG2 H 1 1.835 0.04 . 2 . . . A 8 PRO HG2 . 18749 1 48 . 1 1 8 8 PRO HG3 H 1 1.835 0.04 . 2 . . . A 8 PRO HG3 . 18749 1 49 . 1 1 8 8 PRO HD2 H 1 3.638 0.04 . 2 . . . A 8 PRO HD2 . 18749 1 50 . 1 1 8 8 PRO HD3 H 1 3.361 0.04 . 2 . . . A 8 PRO HD3 . 18749 1 51 . 1 1 8 8 PRO C C 13 176.122 0.5 . 1 . . . A 8 PRO C . 18749 1 52 . 1 1 8 8 PRO CA C 13 62.9835 0.5 . 1 . . . A 8 PRO CA . 18749 1 53 . 1 1 8 8 PRO CB C 13 31.91325 0.5 . 1 . . . A 8 PRO CB . 18749 1 54 . 1 1 8 8 PRO CG C 13 27.377 0.5 . 1 . . . A 8 PRO CG . 18749 1 55 . 1 1 8 8 PRO CD C 13 50.567 0.5 . 1 . . . A 8 PRO CD . 18749 1 56 . 1 1 9 9 ASP H H 1 8.204 0.04 . 1 . . . A 9 ASP H . 18749 1 57 . 1 1 9 9 ASP HA H 1 4.466 0.04 . 1 . . . A 9 ASP HA . 18749 1 58 . 1 1 9 9 ASP HB2 H 1 2.699 0.04 . 2 . . . A 9 ASP HB2 . 18749 1 59 . 1 1 9 9 ASP HB3 H 1 2.473 0.04 . 2 . . . A 9 ASP HB3 . 18749 1 60 . 1 1 9 9 ASP CA C 13 52.317 0.5 . 1 . . . A 9 ASP CA . 18749 1 61 . 1 1 9 9 ASP CB C 13 41.371 0.5 . 1 . . . A 9 ASP CB . 18749 1 62 . 1 1 9 9 ASP N N 15 122.332 0.3 . 1 . . . A 9 ASP N . 18749 1 63 . 1 1 10 10 PRO HA H 1 4.309 0.04 . 1 . . . A 10 PRO HA . 18749 1 64 . 1 1 10 10 PRO HB2 H 1 2.209 0.04 . 2 . . . A 10 PRO HB2 . 18749 1 65 . 1 1 10 10 PRO HB3 H 1 2.209 0.04 . 2 . . . A 10 PRO HB3 . 18749 1 66 . 1 1 10 10 PRO HG2 H 1 1.925 0.04 . 2 . . . A 10 PRO HG2 . 18749 1 67 . 1 1 10 10 PRO HG3 H 1 1.925 0.04 . 2 . . . A 10 PRO HG3 . 18749 1 68 . 1 1 10 10 PRO HD2 H 1 3.783 0.04 . 2 . . . A 10 PRO HD2 . 18749 1 69 . 1 1 10 10 PRO HD3 H 1 3.783 0.04 . 2 . . . A 10 PRO HD3 . 18749 1 70 . 1 1 10 10 PRO C C 13 177.003 0.5 . 1 . . . A 10 PRO C . 18749 1 71 . 1 1 10 10 PRO CA C 13 63.635 0.5 . 1 . . . A 10 PRO CA . 18749 1 72 . 1 1 10 10 PRO CB C 13 32.207 0.5 . 1 . . . A 10 PRO CB . 18749 1 73 . 1 1 10 10 PRO CG C 13 27.373 0.5 . 1 . . . A 10 PRO CG . 18749 1 74 . 1 1 10 10 PRO CD C 13 50.881 0.5 . 1 . . . A 10 PRO CD . 18749 1 75 . 1 1 11 11 LEU H H 1 8.295 0.04 . 1 . . . A 11 LEU H . 18749 1 76 . 1 1 11 11 LEU HA H 1 4.2205 0.04 . 1 . . . A 11 LEU HA . 18749 1 77 . 1 1 11 11 LEU HB2 H 1 1.649 0.04 . 2 . . . A 11 LEU HB2 . 18749 1 78 . 1 1 11 11 LEU HB3 H 1 1.649 0.04 . 2 . . . A 11 LEU HB3 . 18749 1 79 . 1 1 11 11 LEU HG H 1 1.496 0.04 . 1 . . . A 11 LEU HG . 18749 1 80 . 1 1 11 11 LEU HD11 H 1 0.799 0.04 . 2 . . . A 11 LEU HD11 . 18749 1 81 . 1 1 11 11 LEU HD12 H 1 0.799 0.04 . 2 . . . A 11 LEU HD12 . 18749 1 82 . 1 1 11 11 LEU HD13 H 1 0.799 0.04 . 2 . . . A 11 LEU HD13 . 18749 1 83 . 1 1 11 11 LEU HD21 H 1 0.799 0.04 . 2 . . . A 11 LEU HD21 . 18749 1 84 . 1 1 11 11 LEU HD22 H 1 0.799 0.04 . 2 . . . A 11 LEU HD22 . 18749 1 85 . 1 1 11 11 LEU HD23 H 1 0.799 0.04 . 2 . . . A 11 LEU HD23 . 18749 1 86 . 1 1 11 11 LEU C C 13 177.277 0.5 . 1 . . . A 11 LEU C . 18749 1 87 . 1 1 11 11 LEU CA C 13 54.93825 0.5 . 1 . . . A 11 LEU CA . 18749 1 88 . 1 1 11 11 LEU CB C 13 41.90825 0.5 . 1 . . . A 11 LEU CB . 18749 1 89 . 1 1 11 11 LEU CG C 13 27.209 0.5 . 1 . . . A 11 LEU CG . 18749 1 90 . 1 1 11 11 LEU CD1 C 13 25.05 0.5 . 2 . . . A 11 LEU CD1 . 18749 1 91 . 1 1 11 11 LEU CD2 C 13 23.246 0.5 . 2 . . . A 11 LEU CD2 . 18749 1 92 . 1 1 11 11 LEU N N 15 120.566 0.3 . 1 . . . A 11 LEU N . 18749 1 93 . 1 1 12 12 GLU H H 1 7.857 0.04 . 1 . . . A 12 GLU H . 18749 1 94 . 1 1 12 12 GLU HA H 1 4.384 0.04 . 1 . . . A 12 GLU HA . 18749 1 95 . 1 1 12 12 GLU HB2 H 1 1.839 0.04 . 2 . . . A 12 GLU HB2 . 18749 1 96 . 1 1 12 12 GLU HB3 H 1 1.839 0.04 . 2 . . . A 12 GLU HB3 . 18749 1 97 . 1 1 12 12 GLU HG2 H 1 2.154 0.04 . 2 . . . A 12 GLU HG2 . 18749 1 98 . 1 1 12 12 GLU HG3 H 1 2.154 0.04 . 2 . . . A 12 GLU HG3 . 18749 1 99 . 1 1 12 12 GLU CA C 13 54.384 0.5 . 1 . . . A 12 GLU CA . 18749 1 100 . 1 1 12 12 GLU CB C 13 29.988 0.5 . 1 . . . A 12 GLU CB . 18749 1 101 . 1 1 12 12 GLU N N 15 122.415 0.3 . 1 . . . A 12 GLU N . 18749 1 102 . 1 1 13 13 PRO HA H 1 4.249 0.04 . 1 . . . A 13 PRO HA . 18749 1 103 . 1 1 13 13 PRO HB2 H 1 2.1 0.04 . 2 . . . A 13 PRO HB2 . 18749 1 104 . 1 1 13 13 PRO HB3 H 1 2.1 0.04 . 2 . . . A 13 PRO HB3 . 18749 1 105 . 1 1 13 13 PRO HG2 H 1 1.847 0.04 . 2 . . . A 13 PRO HG2 . 18749 1 106 . 1 1 13 13 PRO HG3 H 1 1.847 0.04 . 2 . . . A 13 PRO HG3 . 18749 1 107 . 1 1 13 13 PRO HD2 H 1 3.551 0.04 . 2 . . . A 13 PRO HD2 . 18749 1 108 . 1 1 13 13 PRO HD3 H 1 3.551 0.04 . 2 . . . A 13 PRO HD3 . 18749 1 109 . 1 1 13 13 PRO C C 13 177.132 0.5 . 1 . . . A 13 PRO C . 18749 1 110 . 1 1 13 13 PRO CA C 13 63.45775 0.5 . 1 . . . A 13 PRO CA . 18749 1 111 . 1 1 13 13 PRO CB C 13 31.862 0.5 . 1 . . . A 13 PRO CB . 18749 1 112 . 1 1 13 13 PRO CG C 13 27.587 0.5 . 1 . . . A 13 PRO CG . 18749 1 113 . 1 1 13 13 PRO CD C 13 50.683 0.5 . 1 . . . A 13 PRO CD . 18749 1 114 . 1 1 14 14 ARG H H 1 8.337 0.04 . 1 . . . A 14 ARG H . 18749 1 115 . 1 1 14 14 ARG HA H 1 4.159 0.04 . 1 . . . A 14 ARG HA . 18749 1 116 . 1 1 14 14 ARG HG2 H 1 1.521 0.04 . 2 . . . A 14 ARG HG2 . 18749 1 117 . 1 1 14 14 ARG HG3 H 1 1.521 0.04 . 2 . . . A 14 ARG HG3 . 18749 1 118 . 1 1 14 14 ARG HD2 H 1 3.032 0.04 . 2 . . . A 14 ARG HD2 . 18749 1 119 . 1 1 14 14 ARG HD3 H 1 3.032 0.04 . 2 . . . A 14 ARG HD3 . 18749 1 120 . 1 1 14 14 ARG CA C 13 56.16225 0.5 . 1 . . . A 14 ARG CA . 18749 1 121 . 1 1 14 14 ARG CB C 13 30.632 0.5 . 1 . . . A 14 ARG CB . 18749 1 122 . 1 1 14 14 ARG CG C 13 27.236 0.5 . 1 . . . A 14 ARG CG . 18749 1 123 . 1 1 14 14 ARG CD C 13 43.526 0.5 . 1 . . . A 14 ARG CD . 18749 1 124 . 1 1 14 14 ARG N N 15 121.214 0.3 . 1 . . . A 14 ARG N . 18749 1 125 . 1 1 15 15 GLY H H 1 8.28 0.04 . 1 . . . A 15 GLY H . 18749 1 126 . 1 1 15 15 GLY HA2 H 1 3.843 0.04 . 2 . . . A 15 GLY HA2 . 18749 1 127 . 1 1 15 15 GLY HA3 H 1 3.843 0.04 . 2 . . . A 15 GLY HA3 . 18749 1 128 . 1 1 15 15 GLY C C 13 174.13 0.5 . 1 . . . A 15 GLY C . 18749 1 129 . 1 1 15 15 GLY CA C 13 45.312 0.5 . 1 . . . A 15 GLY CA . 18749 1 130 . 1 1 15 15 GLY N N 15 109.686 0.3 . 1 . . . A 15 GLY N . 18749 1 131 . 1 1 16 16 GLY H H 1 7.764 0.04 . 1 . . . A 16 GLY H . 18749 1 132 . 1 1 16 16 GLY HA2 H 1 3.513 0.04 . 2 . . . A 16 GLY HA2 . 18749 1 133 . 1 1 16 16 GLY HA3 H 1 3.253 0.04 . 2 . . . A 16 GLY HA3 . 18749 1 134 . 1 1 16 16 GLY C C 13 172.056 0.5 . 1 . . . A 16 GLY C . 18749 1 135 . 1 1 16 16 GLY CA C 13 44.89475 0.5 . 1 . . . A 16 GLY CA . 18749 1 136 . 1 1 16 16 GLY N N 15 108.011 0.3 . 1 . . . A 16 GLY N . 18749 1 137 . 1 1 17 17 LYS H H 1 7.347 0.04 . 1 . . . A 17 LYS H . 18749 1 138 . 1 1 17 17 LYS HA H 1 4.135 0.04 . 1 . . . A 17 LYS HA . 18749 1 139 . 1 1 17 17 LYS HG2 H 1 1.331 0.04 . 2 . . . A 17 LYS HG2 . 18749 1 140 . 1 1 17 17 LYS HG3 H 1 1.11 0.04 . 2 . . . A 17 LYS HG3 . 18749 1 141 . 1 1 17 17 LYS HD2 H 1 1.4435 0.04 . 2 . . . A 17 LYS HD2 . 18749 1 142 . 1 1 17 17 LYS HD3 H 1 1.4435 0.04 . 2 . . . A 17 LYS HD3 . 18749 1 143 . 1 1 17 17 LYS HE2 H 1 2.781 0.04 . 2 . . . A 17 LYS HE2 . 18749 1 144 . 1 1 17 17 LYS HE3 H 1 2.781 0.04 . 2 . . . A 17 LYS HE3 . 18749 1 145 . 1 1 17 17 LYS C C 13 175.259 0.5 . 1 . . . A 17 LYS C . 18749 1 146 . 1 1 17 17 LYS CA C 13 53.914 0.5 . 1 . . . A 17 LYS CA . 18749 1 147 . 1 1 17 17 LYS CB C 13 35.2195 0.5 . 1 . . . A 17 LYS CB . 18749 1 148 . 1 1 17 17 LYS CG C 13 24.318 0.5 . 1 . . . A 17 LYS CG . 18749 1 149 . 1 1 17 17 LYS CD C 13 29.08 0.5 . 1 . . . A 17 LYS CD . 18749 1 150 . 1 1 17 17 LYS CE C 13 42.618 0.5 . 1 . . . A 17 LYS CE . 18749 1 151 . 1 1 17 17 LYS N N 15 117.049 0.3 . 1 . . . A 17 LYS N . 18749 1 152 . 1 1 18 18 HIS H H 1 8.896 0.04 . 1 . . . A 18 HIS H . 18749 1 153 . 1 1 18 18 HIS HB2 H 1 2.825 0.04 . 2 . . . A 18 HIS HB2 . 18749 1 154 . 1 1 18 18 HIS HB3 H 1 2.269 0.04 . 2 . . . A 18 HIS HB3 . 18749 1 155 . 1 1 18 18 HIS C C 13 175.419 0.5 . 1 . . . A 18 HIS C . 18749 1 156 . 1 1 18 18 HIS CA C 13 57.086 0.5 . 1 . . . A 18 HIS CA . 18749 1 157 . 1 1 18 18 HIS CB C 13 30.49175 0.5 . 1 . . . A 18 HIS CB . 18749 1 158 . 1 1 18 18 HIS N N 15 120.426 0.3 . 1 . . . A 18 HIS N . 18749 1 159 . 1 1 19 19 ILE H H 1 8.18 0.04 . 1 . . . A 19 ILE H . 18749 1 160 . 1 1 19 19 ILE HA H 1 4.4535 0.04 . 1 . . . A 19 ILE HA . 18749 1 161 . 1 1 19 19 ILE HB H 1 1.824 0.04 . 1 . . . A 19 ILE HB . 18749 1 162 . 1 1 19 19 ILE HG12 H 1 1.296 0.04 . 2 . . . A 19 ILE HG12 . 18749 1 163 . 1 1 19 19 ILE HG13 H 1 1.296 0.04 . 2 . . . A 19 ILE HG13 . 18749 1 164 . 1 1 19 19 ILE HG21 H 1 0.665 0.04 . 1 . . . A 19 ILE HG21 . 18749 1 165 . 1 1 19 19 ILE HG22 H 1 0.665 0.04 . 1 . . . A 19 ILE HG22 . 18749 1 166 . 1 1 19 19 ILE HG23 H 1 0.665 0.04 . 1 . . . A 19 ILE HG23 . 18749 1 167 . 1 1 19 19 ILE C C 13 175.138 0.5 . 1 . . . A 19 ILE C . 18749 1 168 . 1 1 19 19 ILE CA C 13 59.18875 0.5 . 1 . . . A 19 ILE CA . 18749 1 169 . 1 1 19 19 ILE CB C 13 41.81575 0.5 . 1 . . . A 19 ILE CB . 18749 1 170 . 1 1 19 19 ILE CG1 C 13 27.493 0.5 . 1 . . . A 19 ILE CG1 . 18749 1 171 . 1 1 19 19 ILE CG2 C 13 17.219 0.5 . 1 . . . A 19 ILE CG2 . 18749 1 172 . 1 1 19 19 ILE N N 15 126.193 0.3 . 1 . . . A 19 ILE N . 18749 1 173 . 1 1 20 20 CYS H H 1 8.382 0.04 . 1 . . . A 20 CYS H . 18749 1 174 . 1 1 20 20 CYS HA H 1 4.915 0.04 . 1 . . . A 20 CYS HA . 18749 1 175 . 1 1 20 20 CYS HB2 H 1 3.1045 0.04 . 2 . . . A 20 CYS HB2 . 18749 1 176 . 1 1 20 20 CYS HB3 H 1 2.127 0.04 . 2 . . . A 20 CYS HB3 . 18749 1 177 . 1 1 20 20 CYS C C 13 174.996 0.5 . 1 . . . A 20 CYS C . 18749 1 178 . 1 1 20 20 CYS CA C 13 57.3695 0.5 . 1 . . . A 20 CYS CA . 18749 1 179 . 1 1 20 20 CYS CB C 13 32.008 0.5 . 1 . . . A 20 CYS CB . 18749 1 180 . 1 1 20 20 CYS N N 15 127.805 0.3 . 1 . . . A 20 CYS N . 18749 1 181 . 1 1 21 21 ALA H H 1 8.742 0.04 . 1 . . . A 21 ALA H . 18749 1 182 . 1 1 21 21 ALA HA H 1 4.1625 0.04 . 1 . . . A 21 ALA HA . 18749 1 183 . 1 1 21 21 ALA HB1 H 1 1.5515 0.04 . 1 . . . A 21 ALA HB1 . 18749 1 184 . 1 1 21 21 ALA HB2 H 1 1.5515 0.04 . 1 . . . A 21 ALA HB2 . 18749 1 185 . 1 1 21 21 ALA HB3 H 1 1.5515 0.04 . 1 . . . A 21 ALA HB3 . 18749 1 186 . 1 1 21 21 ALA C C 13 177.885 0.5 . 1 . . . A 21 ALA C . 18749 1 187 . 1 1 21 21 ALA CA C 13 54.4915 0.5 . 1 . . . A 21 ALA CA . 18749 1 188 . 1 1 21 21 ALA CB C 13 19.6245 0.5 . 1 . . . A 21 ALA CB . 18749 1 189 . 1 1 21 21 ALA N N 15 135.406 0.3 . 1 . . . A 21 ALA N . 18749 1 190 . 1 1 22 22 ILE H H 1 8.15 0.04 . 1 . . . A 22 ILE H . 18749 1 191 . 1 1 22 22 ILE HA H 1 3.8605 0.04 . 1 . . . A 22 ILE HA . 18749 1 192 . 1 1 22 22 ILE HB H 1 2.207 0.04 . 1 . . . A 22 ILE HB . 18749 1 193 . 1 1 22 22 ILE HG12 H 1 1.528 0.04 . 2 . . . A 22 ILE HG12 . 18749 1 194 . 1 1 22 22 ILE HG13 H 1 1.242 0.04 . 2 . . . A 22 ILE HG13 . 18749 1 195 . 1 1 22 22 ILE HG21 H 1 0.9155 0.04 . 1 . . . A 22 ILE HG21 . 18749 1 196 . 1 1 22 22 ILE HG22 H 1 0.9155 0.04 . 1 . . . A 22 ILE HG22 . 18749 1 197 . 1 1 22 22 ILE HG23 H 1 0.9155 0.04 . 1 . . . A 22 ILE HG23 . 18749 1 198 . 1 1 22 22 ILE C C 13 176.914 0.5 . 1 . . . A 22 ILE C . 18749 1 199 . 1 1 22 22 ILE CA C 13 63.2175 0.5 . 1 . . . A 22 ILE CA . 18749 1 200 . 1 1 22 22 ILE CB C 13 37.3715 0.5 . 1 . . . A 22 ILE CB . 18749 1 201 . 1 1 22 22 ILE CG1 C 13 27.608 0.5 . 1 . . . A 22 ILE CG1 . 18749 1 202 . 1 1 22 22 ILE CG2 C 13 18.192 0.5 . 1 . . . A 22 ILE CG2 . 18749 1 203 . 1 1 22 22 ILE N N 15 119.063 0.3 . 1 . . . A 22 ILE N . 18749 1 204 . 1 1 23 23 CYS H H 1 7.238 0.04 . 1 . . . A 23 CYS H . 18749 1 205 . 1 1 23 23 CYS HB2 H 1 3.057 0.04 . 2 . . . A 23 CYS HB2 . 18749 1 206 . 1 1 23 23 CYS HB3 H 1 3.057 0.04 . 2 . . . A 23 CYS HB3 . 18749 1 207 . 1 1 23 23 CYS C C 13 176.216 0.5 . 1 . . . A 23 CYS C . 18749 1 208 . 1 1 23 23 CYS CA C 13 57.878 0.5 . 1 . . . A 23 CYS CA . 18749 1 209 . 1 1 23 23 CYS CB C 13 30.456 0.5 . 1 . . . A 23 CYS CB . 18749 1 210 . 1 1 23 23 CYS N N 15 114.362 0.3 . 1 . . . A 23 CYS N . 18749 1 211 . 1 1 24 24 GLY H H 1 7.566 0.04 . 1 . . . A 24 GLY H . 18749 1 212 . 1 1 24 24 GLY HA2 H 1 3.977 0.04 . 2 . . . A 24 GLY HA2 . 18749 1 213 . 1 1 24 24 GLY HA3 H 1 3.7395 0.04 . 2 . . . A 24 GLY HA3 . 18749 1 214 . 1 1 24 24 GLY C C 13 173.367 0.5 . 1 . . . A 24 GLY C . 18749 1 215 . 1 1 24 24 GLY CA C 13 46.222 0.5 . 1 . . . A 24 GLY CA . 18749 1 216 . 1 1 24 24 GLY N N 15 111.898 0.3 . 1 . . . A 24 GLY N . 18749 1 217 . 1 1 25 25 ASN H H 1 7.781 0.04 . 1 . . . A 25 ASN H . 18749 1 218 . 1 1 25 25 ASN HA H 1 4.763 0.04 . 1 . . . A 25 ASN HA . 18749 1 219 . 1 1 25 25 ASN HB2 H 1 2.576 0.04 . 2 . . . A 25 ASN HB2 . 18749 1 220 . 1 1 25 25 ASN HB3 H 1 2.2915 0.04 . 2 . . . A 25 ASN HB3 . 18749 1 221 . 1 1 25 25 ASN C C 13 174.631 0.5 . 1 . . . A 25 ASN C . 18749 1 222 . 1 1 25 25 ASN CA C 13 51.9005 0.5 . 1 . . . A 25 ASN CA . 18749 1 223 . 1 1 25 25 ASN CB C 13 40.66575 0.5 . 1 . . . A 25 ASN CB . 18749 1 224 . 1 1 25 25 ASN N N 15 117.684 0.3 . 1 . . . A 25 ASN N . 18749 1 225 . 1 1 26 26 ASN H H 1 8.562 0.04 . 1 . . . A 26 ASN H . 18749 1 226 . 1 1 26 26 ASN HA H 1 4.57 0.04 . 1 . . . A 26 ASN HA . 18749 1 227 . 1 1 26 26 ASN HB2 H 1 2.872 0.04 . 2 . . . A 26 ASN HB2 . 18749 1 228 . 1 1 26 26 ASN HB3 H 1 2.872 0.04 . 2 . . . A 26 ASN HB3 . 18749 1 229 . 1 1 26 26 ASN C C 13 175.502 0.5 . 1 . . . A 26 ASN C . 18749 1 230 . 1 1 26 26 ASN CA C 13 53.98 0.5 . 1 . . . A 26 ASN CA . 18749 1 231 . 1 1 26 26 ASN CB C 13 38.0665 0.5 . 1 . . . A 26 ASN CB . 18749 1 232 . 1 1 26 26 ASN N N 15 118.294 0.3 . 1 . . . A 26 ASN N . 18749 1 233 . 1 1 27 27 ALA H H 1 8.217 0.04 . 1 . . . A 27 ALA H . 18749 1 234 . 1 1 27 27 ALA HB1 H 1 0.748 0.04 . 1 . . . A 27 ALA HB1 . 18749 1 235 . 1 1 27 27 ALA HB2 H 1 0.748 0.04 . 1 . . . A 27 ALA HB2 . 18749 1 236 . 1 1 27 27 ALA HB3 H 1 0.748 0.04 . 1 . . . A 27 ALA HB3 . 18749 1 237 . 1 1 27 27 ALA C C 13 177.92 0.5 . 1 . . . A 27 ALA C . 18749 1 238 . 1 1 27 27 ALA CA C 13 53.567 0.5 . 1 . . . A 27 ALA CA . 18749 1 239 . 1 1 27 27 ALA CB C 13 18.85225 0.5 . 1 . . . A 27 ALA CB . 18749 1 240 . 1 1 27 27 ALA N N 15 126.538 0.3 . 1 . . . A 27 ALA N . 18749 1 241 . 1 1 28 28 GLU H H 1 8.608 0.04 . 1 . . . A 28 GLU H . 18749 1 242 . 1 1 28 28 GLU HA H 1 4.099 0.04 . 1 . . . A 28 GLU HA . 18749 1 243 . 1 1 28 28 GLU HG2 H 1 2.138 0.04 . 2 . . . A 28 GLU HG2 . 18749 1 244 . 1 1 28 28 GLU HG3 H 1 2.138 0.04 . 2 . . . A 28 GLU HG3 . 18749 1 245 . 1 1 28 28 GLU C C 13 177.423 0.5 . 1 . . . A 28 GLU C . 18749 1 246 . 1 1 28 28 GLU CA C 13 57.783 0.5 . 1 . . . A 28 GLU CA . 18749 1 247 . 1 1 28 28 GLU CB C 13 30.926 0.5 . 1 . . . A 28 GLU CB . 18749 1 248 . 1 1 28 28 GLU CG C 13 37.655 0.5 . 1 . . . A 28 GLU CG . 18749 1 249 . 1 1 28 28 GLU N N 15 112.911 0.3 . 1 . . . A 28 GLU N . 18749 1 250 . 1 1 29 29 ASP H H 1 7.272 0.04 . 1 . . . A 29 ASP H . 18749 1 251 . 1 1 29 29 ASP HA H 1 4.434 0.04 . 1 . . . A 29 ASP HA . 18749 1 252 . 1 1 29 29 ASP HB2 H 1 2.401 0.04 . 2 . . . A 29 ASP HB2 . 18749 1 253 . 1 1 29 29 ASP HB3 H 1 2.401 0.04 . 2 . . . A 29 ASP HB3 . 18749 1 254 . 1 1 29 29 ASP C C 13 174.486 0.5 . 1 . . . A 29 ASP C . 18749 1 255 . 1 1 29 29 ASP CA C 13 55.34925 0.5 . 1 . . . A 29 ASP CA . 18749 1 256 . 1 1 29 29 ASP CB C 13 42.59625 0.5 . 1 . . . A 29 ASP CB . 18749 1 257 . 1 1 29 29 ASP N N 15 116.209 0.3 . 1 . . . A 29 ASP N . 18749 1 258 . 1 1 30 30 TYR H H 1 7.281 0.04 . 1 . . . A 30 TYR H . 18749 1 259 . 1 1 30 30 TYR HB2 H 1 3.308 0.04 . 2 . . . A 30 TYR HB2 . 18749 1 260 . 1 1 30 30 TYR HB3 H 1 2.558 0.04 . 2 . . . A 30 TYR HB3 . 18749 1 261 . 1 1 30 30 TYR CA C 13 57.018 0.5 . 1 . . . A 30 TYR CA . 18749 1 262 . 1 1 30 30 TYR CB C 13 43.459 0.5 . 1 . . . A 30 TYR CB . 18749 1 263 . 1 1 30 30 TYR N N 15 116.344 0.3 . 1 . . . A 30 TYR N . 18749 1 264 . 1 1 31 31 LYS C C 13 177.018 0.5 . 1 . . . A 31 LYS C . 18749 1 265 . 1 1 32 32 HIS H H 1 7.691 0.04 . 1 . . . A 32 HIS H . 18749 1 266 . 1 1 32 32 HIS HA H 1 3.802 0.04 . 1 . . . A 32 HIS HA . 18749 1 267 . 1 1 32 32 HIS HB2 H 1 1.944 0.04 . 2 . . . A 32 HIS HB2 . 18749 1 268 . 1 1 32 32 HIS HB3 H 1 1.944 0.04 . 2 . . . A 32 HIS HB3 . 18749 1 269 . 1 1 32 32 HIS C C 13 173.979 0.5 . 1 . . . A 32 HIS C . 18749 1 270 . 1 1 32 32 HIS CA C 13 55.1355 0.5 . 1 . . . A 32 HIS CA . 18749 1 271 . 1 1 32 32 HIS CB C 13 33.12775 0.5 . 1 . . . A 32 HIS CB . 18749 1 272 . 1 1 32 32 HIS N N 15 116.17 0.3 . 1 . . . A 32 HIS N . 18749 1 273 . 1 1 33 33 THR H H 1 8.051 0.04 . 1 . . . A 33 THR H . 18749 1 274 . 1 1 33 33 THR HA H 1 4.424 0.04 . 1 . . . A 33 THR HA . 18749 1 275 . 1 1 33 33 THR HG21 H 1 1.114 0.04 . 1 . . . A 33 THR HG21 . 18749 1 276 . 1 1 33 33 THR HG22 H 1 1.114 0.04 . 1 . . . A 33 THR HG22 . 18749 1 277 . 1 1 33 33 THR HG23 H 1 1.114 0.04 . 1 . . . A 33 THR HG23 . 18749 1 278 . 1 1 33 33 THR C C 13 175.107 0.5 . 1 . . . A 33 THR C . 18749 1 279 . 1 1 33 33 THR CA C 13 60.21825 0.5 . 1 . . . A 33 THR CA . 18749 1 280 . 1 1 33 33 THR CB C 13 69.476 0.5 . 1 . . . A 33 THR CB . 18749 1 281 . 1 1 33 33 THR N N 15 108.605 0.3 . 1 . . . A 33 THR N . 18749 1 282 . 1 1 34 34 ASP H H 1 7.973 0.04 . 1 . . . A 34 ASP H . 18749 1 283 . 1 1 34 34 ASP HA H 1 4.5895 0.04 . 1 . . . A 34 ASP HA . 18749 1 284 . 1 1 34 34 ASP HB2 H 1 3.002 0.04 . 2 . . . A 34 ASP HB2 . 18749 1 285 . 1 1 34 34 ASP HB3 H 1 2.745 0.04 . 2 . . . A 34 ASP HB3 . 18749 1 286 . 1 1 34 34 ASP C C 13 175.334 0.5 . 1 . . . A 34 ASP C . 18749 1 287 . 1 1 34 34 ASP CA C 13 53.56375 0.5 . 1 . . . A 34 ASP CA . 18749 1 288 . 1 1 34 34 ASP CB C 13 40.42025 0.5 . 1 . . . A 34 ASP CB . 18749 1 289 . 1 1 34 34 ASP N N 15 121.404 0.3 . 1 . . . A 34 ASP N . 18749 1 290 . 1 1 35 35 MET H H 1 7.585 0.04 . 1 . . . A 35 MET H . 18749 1 291 . 1 1 35 35 MET HA H 1 4.398 0.04 . 1 . . . A 35 MET HA . 18749 1 292 . 1 1 35 35 MET HB2 H 1 1.732 0.04 . 2 . . . A 35 MET HB2 . 18749 1 293 . 1 1 35 35 MET HB3 H 1 1.732 0.04 . 2 . . . A 35 MET HB3 . 18749 1 294 . 1 1 35 35 MET HG2 H 1 2.3435 0.04 . 2 . . . A 35 MET HG2 . 18749 1 295 . 1 1 35 35 MET HG3 H 1 2.3435 0.04 . 2 . . . A 35 MET HG3 . 18749 1 296 . 1 1 35 35 MET HE1 H 1 1.525 0.04 . 1 . . . A 35 MET HE1 . 18749 1 297 . 1 1 35 35 MET HE2 H 1 1.525 0.04 . 1 . . . A 35 MET HE2 . 18749 1 298 . 1 1 35 35 MET HE3 H 1 1.525 0.04 . 1 . . . A 35 MET HE3 . 18749 1 299 . 1 1 35 35 MET C C 13 174.846 0.5 . 1 . . . A 35 MET C . 18749 1 300 . 1 1 35 35 MET CA C 13 55.631 0.5 . 1 . . . A 35 MET CA . 18749 1 301 . 1 1 35 35 MET CB C 13 33.382 0.5 . 1 . . . A 35 MET CB . 18749 1 302 . 1 1 35 35 MET CG C 13 32.353 0.5 . 1 . . . A 35 MET CG . 18749 1 303 . 1 1 35 35 MET N N 15 119.898 0.3 . 1 . . . A 35 MET N . 18749 1 304 . 1 1 36 36 ASP H H 1 8.36 0.04 . 1 . . . A 36 ASP H . 18749 1 305 . 1 1 36 36 ASP HA H 1 4.486 0.04 . 1 . . . A 36 ASP HA . 18749 1 306 . 1 1 36 36 ASP HB2 H 1 2.57 0.04 . 2 . . . A 36 ASP HB2 . 18749 1 307 . 1 1 36 36 ASP HB3 H 1 2.57 0.04 . 2 . . . A 36 ASP HB3 . 18749 1 308 . 1 1 36 36 ASP C C 13 176.456 0.5 . 1 . . . A 36 ASP C . 18749 1 309 . 1 1 36 36 ASP CA C 13 54.279 0.5 . 1 . . . A 36 ASP CA . 18749 1 310 . 1 1 36 36 ASP CB C 13 41.156 0.5 . 1 . . . A 36 ASP CB . 18749 1 311 . 1 1 36 36 ASP N N 15 123.631 0.3 . 1 . . . A 36 ASP N . 18749 1 312 . 1 1 37 37 LEU H H 1 8.224 0.04 . 1 . . . A 37 LEU H . 18749 1 313 . 1 1 37 37 LEU HA H 1 4.303 0.04 . 1 . . . A 37 LEU HA . 18749 1 314 . 1 1 37 37 LEU HD11 H 1 0.792 0.04 . 2 . . . A 37 LEU HD11 . 18749 1 315 . 1 1 37 37 LEU HD12 H 1 0.792 0.04 . 2 . . . A 37 LEU HD12 . 18749 1 316 . 1 1 37 37 LEU HD13 H 1 0.792 0.04 . 2 . . . A 37 LEU HD13 . 18749 1 317 . 1 1 37 37 LEU HD21 H 1 0.792 0.04 . 2 . . . A 37 LEU HD21 . 18749 1 318 . 1 1 37 37 LEU HD22 H 1 0.792 0.04 . 2 . . . A 37 LEU HD22 . 18749 1 319 . 1 1 37 37 LEU HD23 H 1 0.792 0.04 . 2 . . . A 37 LEU HD23 . 18749 1 320 . 1 1 37 37 LEU C C 13 177.554 0.5 . 1 . . . A 37 LEU C . 18749 1 321 . 1 1 37 37 LEU CA C 13 55.317 0.5 . 1 . . . A 37 LEU CA . 18749 1 322 . 1 1 37 37 LEU CB C 13 41.945 0.5 . 1 . . . A 37 LEU CB . 18749 1 323 . 1 1 37 37 LEU CG C 13 26.995 0.5 . 1 . . . A 37 LEU CG . 18749 1 324 . 1 1 37 37 LEU CD1 C 13 25.388 0.5 . 2 . . . A 37 LEU CD1 . 18749 1 325 . 1 1 37 37 LEU CD2 C 13 23.235 0.5 . 2 . . . A 37 LEU CD2 . 18749 1 326 . 1 1 37 37 LEU N N 15 123.812 0.3 . 1 . . . A 37 LEU N . 18749 1 327 . 1 1 38 38 THR H H 1 8.321 0.04 . 1 . . . A 38 THR H . 18749 1 328 . 1 1 38 38 THR HA H 1 4.153 0.04 . 1 . . . A 38 THR HA . 18749 1 329 . 1 1 38 38 THR HB H 1 4.029 0.04 . 1 . . . A 38 THR HB . 18749 1 330 . 1 1 38 38 THR HG21 H 1 1.001 0.04 . 1 . . . A 38 THR HG21 . 18749 1 331 . 1 1 38 38 THR HG22 H 1 1.001 0.04 . 1 . . . A 38 THR HG22 . 18749 1 332 . 1 1 38 38 THR HG23 H 1 1.001 0.04 . 1 . . . A 38 THR HG23 . 18749 1 333 . 1 1 38 38 THR C C 13 174.786 0.5 . 1 . . . A 38 THR C . 18749 1 334 . 1 1 38 38 THR CA C 13 62.673 0.5 . 1 . . . A 38 THR CA . 18749 1 335 . 1 1 38 38 THR CB C 13 69.79225 0.5 . 1 . . . A 38 THR CB . 18749 1 336 . 1 1 38 38 THR N N 15 113.723 0.3 . 1 . . . A 38 THR N . 18749 1 337 . 1 1 39 39 TYR H H 1 7.92 0.04 . 1 . . . A 39 TYR H . 18749 1 338 . 1 1 39 39 TYR HB2 H 1 2.921 0.04 . 2 . . . A 39 TYR HB2 . 18749 1 339 . 1 1 39 39 TYR HB3 H 1 2.921 0.04 . 2 . . . A 39 TYR HB3 . 18749 1 340 . 1 1 39 39 TYR C C 13 175.992 0.5 . 1 . . . A 39 TYR C . 18749 1 341 . 1 1 39 39 TYR CA C 13 58.083 0.5 . 1 . . . A 39 TYR CA . 18749 1 342 . 1 1 39 39 TYR CB C 13 38.3085 0.5 . 1 . . . A 39 TYR CB . 18749 1 343 . 1 1 39 39 TYR N N 15 121.098 0.3 . 1 . . . A 39 TYR N . 18749 1 344 . 1 1 40 40 THR H H 1 7.885 0.04 . 1 . . . A 40 THR H . 18749 1 345 . 1 1 40 40 THR HB H 1 4.231 0.04 . 1 . . . A 40 THR HB . 18749 1 346 . 1 1 40 40 THR HG21 H 1 1.063 0.04 . 1 . . . A 40 THR HG21 . 18749 1 347 . 1 1 40 40 THR HG22 H 1 1.063 0.04 . 1 . . . A 40 THR HG22 . 18749 1 348 . 1 1 40 40 THR HG23 H 1 1.063 0.04 . 1 . . . A 40 THR HG23 . 18749 1 349 . 1 1 40 40 THR C C 13 174.356 0.5 . 1 . . . A 40 THR C . 18749 1 350 . 1 1 40 40 THR CA C 13 61.8015 0.5 . 1 . . . A 40 THR CA . 18749 1 351 . 1 1 40 40 THR CB C 13 69.96475 0.5 . 1 . . . A 40 THR CB . 18749 1 352 . 1 1 40 40 THR N N 15 113.38 0.3 . 1 . . . A 40 THR N . 18749 1 353 . 1 1 41 41 ASP H H 1 8.184 0.04 . 1 . . . A 41 ASP H . 18749 1 354 . 1 1 41 41 ASP HA H 1 4.468 0.04 . 1 . . . A 41 ASP HA . 18749 1 355 . 1 1 41 41 ASP HB2 H 1 2.654 0.04 . 2 . . . A 41 ASP HB2 . 18749 1 356 . 1 1 41 41 ASP HB3 H 1 2.654 0.04 . 2 . . . A 41 ASP HB3 . 18749 1 357 . 1 1 41 41 ASP C C 13 176.338 0.5 . 1 . . . A 41 ASP C . 18749 1 358 . 1 1 41 41 ASP CA C 13 54.67375 0.5 . 1 . . . A 41 ASP CA . 18749 1 359 . 1 1 41 41 ASP CB C 13 40.996 0.5 . 1 . . . A 41 ASP CB . 18749 1 360 . 1 1 41 41 ASP N N 15 121.537 0.3 . 1 . . . A 41 ASP N . 18749 1 361 . 1 1 42 42 ARG H H 1 7.997 0.04 . 1 . . . A 42 ARG H . 18749 1 362 . 1 1 42 42 ARG HA H 1 4.1715 0.04 . 1 . . . A 42 ARG HA . 18749 1 363 . 1 1 42 42 ARG HB2 H 1 1.727 0.04 . 2 . . . A 42 ARG HB2 . 18749 1 364 . 1 1 42 42 ARG HB3 H 1 1.727 0.04 . 2 . . . A 42 ARG HB3 . 18749 1 365 . 1 1 42 42 ARG HG2 H 1 1.535 0.04 . 2 . . . A 42 ARG HG2 . 18749 1 366 . 1 1 42 42 ARG HG3 H 1 1.535 0.04 . 2 . . . A 42 ARG HG3 . 18749 1 367 . 1 1 42 42 ARG HD2 H 1 3.068 0.04 . 2 . . . A 42 ARG HD2 . 18749 1 368 . 1 1 42 42 ARG HD3 H 1 3.068 0.04 . 2 . . . A 42 ARG HD3 . 18749 1 369 . 1 1 42 42 ARG C C 13 175.906 0.5 . 1 . . . A 42 ARG C . 18749 1 370 . 1 1 42 42 ARG CA C 13 56.644 0.5 . 1 . . . A 42 ARG CA . 18749 1 371 . 1 1 42 42 ARG CB C 13 30.788 0.5 . 1 . . . A 42 ARG CB . 18749 1 372 . 1 1 42 42 ARG CG C 13 26.924 0.5 . 1 . . . A 42 ARG CG . 18749 1 373 . 1 1 42 42 ARG CD C 13 43.459 0.5 . 1 . . . A 42 ARG CD . 18749 1 374 . 1 1 42 42 ARG N N 15 119.745 0.3 . 1 . . . A 42 ARG N . 18749 1 375 . 1 1 43 43 ASP H H 1 8.181 0.04 . 1 . . . A 43 ASP H . 18749 1 376 . 1 1 43 43 ASP HA H 1 4.503 0.04 . 1 . . . A 43 ASP HA . 18749 1 377 . 1 1 43 43 ASP HB2 H 1 2.526 0.04 . 2 . . . A 43 ASP HB2 . 18749 1 378 . 1 1 43 43 ASP HB3 H 1 2.526 0.04 . 2 . . . A 43 ASP HB3 . 18749 1 379 . 1 1 43 43 ASP C C 13 175.599 0.5 . 1 . . . A 43 ASP C . 18749 1 380 . 1 1 43 43 ASP CA C 13 54.3685 0.5 . 1 . . . A 43 ASP CA . 18749 1 381 . 1 1 43 43 ASP CB C 13 41.07125 0.5 . 1 . . . A 43 ASP CB . 18749 1 382 . 1 1 43 43 ASP N N 15 119.314 0.3 . 1 . . . A 43 ASP N . 18749 1 383 . 1 1 44 44 TYR H H 1 7.806 0.04 . 1 . . . A 44 TYR H . 18749 1 384 . 1 1 44 44 TYR HA H 1 4.324 0.04 . 1 . . . A 44 TYR HA . 18749 1 385 . 1 1 44 44 TYR HB2 H 1 2.9275 0.04 . 2 . . . A 44 TYR HB2 . 18749 1 386 . 1 1 44 44 TYR HB3 H 1 2.9275 0.04 . 2 . . . A 44 TYR HB3 . 18749 1 387 . 1 1 44 44 TYR C C 13 175.321 0.5 . 1 . . . A 44 TYR C . 18749 1 388 . 1 1 44 44 TYR CA C 13 58.5525 0.5 . 1 . . . A 44 TYR CA . 18749 1 389 . 1 1 44 44 TYR CB C 13 38.61375 0.5 . 1 . . . A 44 TYR CB . 18749 1 390 . 1 1 44 44 TYR N N 15 120.178 0.3 . 1 . . . A 44 TYR N . 18749 1 391 . 1 1 45 45 LYS H H 1 7.731 0.04 . 1 . . . A 45 LYS H . 18749 1 392 . 1 1 45 45 LYS CA C 13 55.745 0.5 . 1 . . . A 45 LYS CA . 18749 1 393 . 1 1 45 45 LYS CB C 13 33.789 0.5 . 1 . . . A 45 LYS CB . 18749 1 394 . 1 1 45 45 LYS N N 15 123.353 0.3 . 1 . . . A 45 LYS N . 18749 1 395 . 1 1 47 47 CYS H H 1 8.811 0.04 . 1 . . . A 47 CYS H . 18749 1 396 . 1 1 47 47 CYS N N 15 125.06 0.3 . 1 . . . A 47 CYS N . 18749 1 397 . 1 1 48 48 GLU C C 13 178.473 0.5 . 1 . . . A 48 GLU C . 18749 1 398 . 1 1 49 49 SER H H 1 8.737 0.04 . 1 . . . A 49 SER H . 18749 1 399 . 1 1 49 49 SER C C 13 172.276 0.5 . 1 . . . A 49 SER C . 18749 1 400 . 1 1 49 49 SER CA C 13 61.125 0.5 . 1 . . . A 49 SER CA . 18749 1 401 . 1 1 49 49 SER CB C 13 63.2235 0.5 . 1 . . . A 49 SER CB . 18749 1 402 . 1 1 49 49 SER N N 15 120.359 0.3 . 1 . . . A 49 SER N . 18749 1 403 . 1 1 50 50 TYR H H 1 6.326 0.04 . 1 . . . A 50 TYR H . 18749 1 404 . 1 1 50 50 TYR C C 13 175.624 0.5 . 1 . . . A 50 TYR C . 18749 1 405 . 1 1 50 50 TYR CA C 13 59.205 0.5 . 1 . . . A 50 TYR CA . 18749 1 406 . 1 1 50 50 TYR CB C 13 38.1965 0.5 . 1 . . . A 50 TYR CB . 18749 1 407 . 1 1 50 50 TYR N N 15 110.556 0.3 . 1 . . . A 50 TYR N . 18749 1 408 . 1 1 51 51 HIS H H 1 5.89 0.04 . 1 . . . A 51 HIS H . 18749 1 409 . 1 1 51 51 HIS HA H 1 3.757 0.04 . 1 . . . A 51 HIS HA . 18749 1 410 . 1 1 51 51 HIS C C 13 176.588 0.5 . 1 . . . A 51 HIS C . 18749 1 411 . 1 1 51 51 HIS CA C 13 59.323 0.5 . 1 . . . A 51 HIS CA . 18749 1 412 . 1 1 51 51 HIS CB C 13 27.5135 0.5 . 1 . . . A 51 HIS CB . 18749 1 413 . 1 1 51 51 HIS N N 15 119.871 0.3 . 1 . . . A 51 HIS N . 18749 1 414 . 1 1 52 52 LYS H H 1 7.66 0.04 . 1 . . . A 52 LYS H . 18749 1 415 . 1 1 52 52 LYS C C 13 178.958 0.5 . 1 . . . A 52 LYS C . 18749 1 416 . 1 1 52 52 LYS CA C 13 58.9215 0.5 . 1 . . . A 52 LYS CA . 18749 1 417 . 1 1 52 52 LYS CB C 13 31.2915 0.5 . 1 . . . A 52 LYS CB . 18749 1 418 . 1 1 52 52 LYS N N 15 122.505 0.3 . 1 . . . A 52 LYS N . 18749 1 419 . 1 1 53 53 CYS H H 1 8.256 0.04 . 1 . . . A 53 CYS H . 18749 1 420 . 1 1 53 53 CYS HB2 H 1 3.159 0.04 . 2 . . . A 53 CYS HB2 . 18749 1 421 . 1 1 53 53 CYS HB3 H 1 2.863 0.04 . 2 . . . A 53 CYS HB3 . 18749 1 422 . 1 1 53 53 CYS C C 13 179.241 0.5 . 1 . . . A 53 CYS C . 18749 1 423 . 1 1 53 53 CYS CA C 13 64.8025 0.5 . 1 . . . A 53 CYS CA . 18749 1 424 . 1 1 53 53 CYS CB C 13 30.90625 0.5 . 1 . . . A 53 CYS CB . 18749 1 425 . 1 1 53 53 CYS N N 15 117.268 0.3 . 1 . . . A 53 CYS N . 18749 1 426 . 1 1 54 54 SER H H 1 7.671 0.04 . 1 . . . A 54 SER H . 18749 1 427 . 1 1 54 54 SER HA H 1 3.839 0.04 . 1 . . . A 54 SER HA . 18749 1 428 . 1 1 54 54 SER HB2 H 1 3.574 0.04 . 2 . . . A 54 SER HB2 . 18749 1 429 . 1 1 54 54 SER HB3 H 1 3.394 0.04 . 2 . . . A 54 SER HB3 . 18749 1 430 . 1 1 54 54 SER C C 13 175.922 0.5 . 1 . . . A 54 SER C . 18749 1 431 . 1 1 54 54 SER CA C 13 60.263 0.5 . 1 . . . A 54 SER CA . 18749 1 432 . 1 1 54 54 SER CB C 13 64.1195 0.5 . 1 . . . A 54 SER CB . 18749 1 433 . 1 1 54 54 SER N N 15 111.716 0.3 . 1 . . . A 54 SER N . 18749 1 434 . 1 1 55 55 ASP H H 1 7.438 0.04 . 1 . . . A 55 ASP H . 18749 1 435 . 1 1 55 55 ASP HA H 1 4.295 0.04 . 1 . . . A 55 ASP HA . 18749 1 436 . 1 1 55 55 ASP HB2 H 1 2.788 0.04 . 2 . . . A 55 ASP HB2 . 18749 1 437 . 1 1 55 55 ASP HB3 H 1 2.577 0.04 . 2 . . . A 55 ASP HB3 . 18749 1 438 . 1 1 55 55 ASP C C 13 178.101 0.5 . 1 . . . A 55 ASP C . 18749 1 439 . 1 1 55 55 ASP CA C 13 57.387 0.5 . 1 . . . A 55 ASP CA . 18749 1 440 . 1 1 55 55 ASP CB C 13 40.31475 0.5 . 1 . . . A 55 ASP CB . 18749 1 441 . 1 1 55 55 ASP N N 15 119.056 0.3 . 1 . . . A 55 ASP N . 18749 1 442 . 1 1 56 56 LEU H H 1 7.565 0.04 . 1 . . . A 56 LEU H . 18749 1 443 . 1 1 56 56 LEU HA H 1 4.168 0.04 . 1 . . . A 56 LEU HA . 18749 1 444 . 1 1 56 56 LEU HD11 H 1 0.727 0.04 . 2 . . . A 56 LEU HD11 . 18749 1 445 . 1 1 56 56 LEU HD12 H 1 0.727 0.04 . 2 . . . A 56 LEU HD12 . 18749 1 446 . 1 1 56 56 LEU HD13 H 1 0.727 0.04 . 2 . . . A 56 LEU HD13 . 18749 1 447 . 1 1 56 56 LEU HD21 H 1 0.727 0.04 . 2 . . . A 56 LEU HD21 . 18749 1 448 . 1 1 56 56 LEU HD22 H 1 0.727 0.04 . 2 . . . A 56 LEU HD22 . 18749 1 449 . 1 1 56 56 LEU HD23 H 1 0.727 0.04 . 2 . . . A 56 LEU HD23 . 18749 1 450 . 1 1 56 56 LEU C C 13 176.25 0.5 . 1 . . . A 56 LEU C . 18749 1 451 . 1 1 56 56 LEU CA C 13 55.33275 0.5 . 1 . . . A 56 LEU CA . 18749 1 452 . 1 1 56 56 LEU CB C 13 43.17325 0.5 . 1 . . . A 56 LEU CB . 18749 1 453 . 1 1 56 56 LEU CG C 13 25.857 0.5 . 1 . . . A 56 LEU CG . 18749 1 454 . 1 1 56 56 LEU CD1 C 13 22.475 0.5 . 2 . . . A 56 LEU CD1 . 18749 1 455 . 1 1 56 56 LEU CD2 C 13 22.475 0.5 . 2 . . . A 56 LEU CD2 . 18749 1 456 . 1 1 56 56 LEU N N 15 118.324 0.3 . 1 . . . A 56 LEU N . 18749 1 457 . 1 1 57 57 CYS H H 1 7.265 0.04 . 1 . . . A 57 CYS H . 18749 1 458 . 1 1 57 57 CYS HA H 1 4.255 0.04 . 1 . . . A 57 CYS HA . 18749 1 459 . 1 1 57 57 CYS HB2 H 1 3.339 0.04 . 2 . . . A 57 CYS HB2 . 18749 1 460 . 1 1 57 57 CYS HB3 H 1 3.339 0.04 . 2 . . . A 57 CYS HB3 . 18749 1 461 . 1 1 57 57 CYS C C 13 177.371 0.5 . 1 . . . A 57 CYS C . 18749 1 462 . 1 1 57 57 CYS CA C 13 59.255 0.5 . 1 . . . A 57 CYS CA . 18749 1 463 . 1 1 57 57 CYS CB C 13 30.1285 0.5 . 1 . . . A 57 CYS CB . 18749 1 464 . 1 1 57 57 CYS N N 15 124.095 0.3 . 1 . . . A 57 CYS N . 18749 1 465 . 1 1 58 58 GLN H H 1 9.451 0.04 . 1 . . . A 58 GLN H . 18749 1 466 . 1 1 58 58 GLN HA H 1 3.923 0.04 . 1 . . . A 58 GLN HA . 18749 1 467 . 1 1 58 58 GLN HG2 H 1 2.426 0.04 . 2 . . . A 58 GLN HG2 . 18749 1 468 . 1 1 58 58 GLN HG3 H 1 2.426 0.04 . 2 . . . A 58 GLN HG3 . 18749 1 469 . 1 1 58 58 GLN C C 13 178.435 0.5 . 1 . . . A 58 GLN C . 18749 1 470 . 1 1 58 58 GLN CA C 13 59.28775 0.5 . 1 . . . A 58 GLN CA . 18749 1 471 . 1 1 58 58 GLN CB C 13 28.1945 0.5 . 1 . . . A 58 GLN CB . 18749 1 472 . 1 1 58 58 GLN CG C 13 33.997 0.5 . 1 . . . A 58 GLN CG . 18749 1 473 . 1 1 58 58 GLN N N 15 131.839 0.3 . 1 . . . A 58 GLN N . 18749 1 474 . 1 1 59 59 TYR H H 1 8.699 0.04 . 1 . . . A 59 TYR H . 18749 1 475 . 1 1 59 59 TYR HA H 1 4.4295 0.04 . 1 . . . A 59 TYR HA . 18749 1 476 . 1 1 59 59 TYR HB2 H 1 2.732 0.04 . 2 . . . A 59 TYR HB2 . 18749 1 477 . 1 1 59 59 TYR HB3 H 1 2.085 0.04 . 2 . . . A 59 TYR HB3 . 18749 1 478 . 1 1 59 59 TYR C C 13 178.722 0.5 . 1 . . . A 59 TYR C . 18749 1 479 . 1 1 59 59 TYR CA C 13 60.2955 0.5 . 1 . . . A 59 TYR CA . 18749 1 480 . 1 1 59 59 TYR CB C 13 38.59075 0.5 . 1 . . . A 59 TYR CB . 18749 1 481 . 1 1 59 59 TYR N N 15 124.026 0.3 . 1 . . . A 59 TYR N . 18749 1 482 . 1 1 60 60 CYS H H 1 8.432 0.04 . 1 . . . A 60 CYS H . 18749 1 483 . 1 1 60 60 CYS HA H 1 4.317 0.04 . 1 . . . A 60 CYS HA . 18749 1 484 . 1 1 60 60 CYS HB2 H 1 3.381 0.04 . 2 . . . A 60 CYS HB2 . 18749 1 485 . 1 1 60 60 CYS HB3 H 1 2.924 0.04 . 2 . . . A 60 CYS HB3 . 18749 1 486 . 1 1 60 60 CYS C C 13 176.011 0.5 . 1 . . . A 60 CYS C . 18749 1 487 . 1 1 60 60 CYS CA C 13 64.4985 0.5 . 1 . . . A 60 CYS CA . 18749 1 488 . 1 1 60 60 CYS CB C 13 30.20325 0.5 . 1 . . . A 60 CYS CB . 18749 1 489 . 1 1 60 60 CYS N N 15 122.268 0.3 . 1 . . . A 60 CYS N . 18749 1 490 . 1 1 61 61 ARG H H 1 7.265 0.04 . 1 . . . A 61 ARG H . 18749 1 491 . 1 1 61 61 ARG HA H 1 3.895 0.04 . 1 . . . A 61 ARG HA . 18749 1 492 . 1 1 61 61 ARG HG2 H 1 1.623 0.04 . 2 . . . A 61 ARG HG2 . 18749 1 493 . 1 1 61 61 ARG HG3 H 1 1.623 0.04 . 2 . . . A 61 ARG HG3 . 18749 1 494 . 1 1 61 61 ARG HD2 H 1 3.069 0.04 . 2 . . . A 61 ARG HD2 . 18749 1 495 . 1 1 61 61 ARG HD3 H 1 3.069 0.04 . 2 . . . A 61 ARG HD3 . 18749 1 496 . 1 1 61 61 ARG C C 13 176.965 0.5 . 1 . . . A 61 ARG C . 18749 1 497 . 1 1 61 61 ARG CA C 13 58.3355 0.5 . 1 . . . A 61 ARG CA . 18749 1 498 . 1 1 61 61 ARG CB C 13 29.7715 0.5 . 1 . . . A 61 ARG CB . 18749 1 499 . 1 1 61 61 ARG CG C 13 27.378 0.5 . 1 . . . A 61 ARG CG . 18749 1 500 . 1 1 61 61 ARG CD C 13 43.319 0.5 . 1 . . . A 61 ARG CD . 18749 1 501 . 1 1 61 61 ARG N N 15 116.449 0.3 . 1 . . . A 61 ARG N . 18749 1 502 . 1 1 62 62 TYR H H 1 7.259 0.04 . 1 . . . A 62 TYR H . 18749 1 503 . 1 1 62 62 TYR HA H 1 4.469 0.04 . 1 . . . A 62 TYR HA . 18749 1 504 . 1 1 62 62 TYR HB2 H 1 2.955 0.04 . 2 . . . A 62 TYR HB2 . 18749 1 505 . 1 1 62 62 TYR HB3 H 1 2.778 0.04 . 2 . . . A 62 TYR HB3 . 18749 1 506 . 1 1 62 62 TYR C C 13 175.562 0.5 . 1 . . . A 62 TYR C . 18749 1 507 . 1 1 62 62 TYR CA C 13 58.5655 0.5 . 1 . . . A 62 TYR CA . 18749 1 508 . 1 1 62 62 TYR CB C 13 39.18175 0.5 . 1 . . . A 62 TYR CB . 18749 1 509 . 1 1 62 62 TYR N N 15 117.341 0.3 . 1 . . . A 62 TYR N . 18749 1 510 . 1 1 63 63 GLN H H 1 7.856 0.04 . 1 . . . A 63 GLN H . 18749 1 511 . 1 1 63 63 GLN HA H 1 4.2105 0.04 . 1 . . . A 63 GLN HA . 18749 1 512 . 1 1 63 63 GLN HB2 H 1 1.706 0.04 . 2 . . . A 63 GLN HB2 . 18749 1 513 . 1 1 63 63 GLN HB3 H 1 1.358 0.04 . 2 . . . A 63 GLN HB3 . 18749 1 514 . 1 1 63 63 GLN HG2 H 1 2.006 0.04 . 2 . . . A 63 GLN HG2 . 18749 1 515 . 1 1 63 63 GLN HG3 H 1 2.006 0.04 . 2 . . . A 63 GLN HG3 . 18749 1 516 . 1 1 63 63 GLN C C 13 173.076 0.5 . 1 . . . A 63 GLN C . 18749 1 517 . 1 1 63 63 GLN CA C 13 54.492 0.5 . 1 . . . A 63 GLN CA . 18749 1 518 . 1 1 63 63 GLN CB C 13 29.4015 0.5 . 1 . . . A 63 GLN CB . 18749 1 519 . 1 1 63 63 GLN CG C 13 33.812 0.5 . 1 . . . A 63 GLN CG . 18749 1 520 . 1 1 63 63 GLN N N 15 121.663 0.3 . 1 . . . A 63 GLN N . 18749 1 521 . 1 1 64 64 LYS H H 1 8.204 0.04 . 1 . . . A 64 LYS H . 18749 1 522 . 1 1 64 64 LYS HA H 1 4.301 0.04 . 1 . . . A 64 LYS HA . 18749 1 523 . 1 1 64 64 LYS HB2 H 1 1.732 0.04 . 2 . . . A 64 LYS HB2 . 18749 1 524 . 1 1 64 64 LYS HB3 H 1 1.732 0.04 . 2 . . . A 64 LYS HB3 . 18749 1 525 . 1 1 64 64 LYS HD2 H 1 1.399 0.04 . 2 . . . A 64 LYS HD2 . 18749 1 526 . 1 1 64 64 LYS HD3 H 1 1.399 0.04 . 2 . . . A 64 LYS HD3 . 18749 1 527 . 1 1 64 64 LYS C C 13 177.301 0.5 . 1 . . . A 64 LYS C . 18749 1 528 . 1 1 64 64 LYS CA C 13 58.18175 0.5 . 1 . . . A 64 LYS CA . 18749 1 529 . 1 1 64 64 LYS CB C 13 32.5135 0.5 . 1 . . . A 64 LYS CB . 18749 1 530 . 1 1 64 64 LYS CG C 13 24.642 0.5 . 1 . . . A 64 LYS CG . 18749 1 531 . 1 1 64 64 LYS CD C 13 29.546 0.5 . 1 . . . A 64 LYS CD . 18749 1 532 . 1 1 64 64 LYS N N 15 127.668 0.3 . 1 . . . A 64 LYS N . 18749 1 533 . 1 1 65 65 ASP H H 1 8.677 0.04 . 1 . . . A 65 ASP H . 18749 1 534 . 1 1 65 65 ASP HB2 H 1 2.5175 0.04 . 2 . . . A 65 ASP HB2 . 18749 1 535 . 1 1 65 65 ASP HB3 H 1 2.265 0.04 . 2 . . . A 65 ASP HB3 . 18749 1 536 . 1 1 65 65 ASP C C 13 174.529 0.5 . 1 . . . A 65 ASP C . 18749 1 537 . 1 1 65 65 ASP CA C 13 53.23175 0.5 . 1 . . . A 65 ASP CA . 18749 1 538 . 1 1 65 65 ASP CB C 13 41.22225 0.5 . 1 . . . A 65 ASP CB . 18749 1 539 . 1 1 65 65 ASP N N 15 131.04 0.3 . 1 . . . A 65 ASP N . 18749 1 540 . 1 1 66 66 LEU H H 1 8.733 0.04 . 1 . . . A 66 LEU H . 18749 1 541 . 1 1 66 66 LEU HA H 1 4.088 0.04 . 1 . . . A 66 LEU HA . 18749 1 542 . 1 1 66 66 LEU HB2 H 1 1.764 0.04 . 2 . . . A 66 LEU HB2 . 18749 1 543 . 1 1 66 66 LEU HB3 H 1 1.454 0.04 . 2 . . . A 66 LEU HB3 . 18749 1 544 . 1 1 66 66 LEU HD11 H 1 0.953 0.04 . 2 . . . A 66 LEU HD11 . 18749 1 545 . 1 1 66 66 LEU HD12 H 1 0.953 0.04 . 2 . . . A 66 LEU HD12 . 18749 1 546 . 1 1 66 66 LEU HD13 H 1 0.953 0.04 . 2 . . . A 66 LEU HD13 . 18749 1 547 . 1 1 66 66 LEU HD21 H 1 0.953 0.04 . 2 . . . A 66 LEU HD21 . 18749 1 548 . 1 1 66 66 LEU HD22 H 1 0.953 0.04 . 2 . . . A 66 LEU HD22 . 18749 1 549 . 1 1 66 66 LEU HD23 H 1 0.953 0.04 . 2 . . . A 66 LEU HD23 . 18749 1 550 . 1 1 66 66 LEU C C 13 178.676 0.5 . 1 . . . A 66 LEU C . 18749 1 551 . 1 1 66 66 LEU CA C 13 57.83575 0.5 . 1 . . . A 66 LEU CA . 18749 1 552 . 1 1 66 66 LEU CB C 13 43.196 0.5 . 1 . . . A 66 LEU CB . 18749 1 553 . 1 1 66 66 LEU CD1 C 13 25.628 0.5 . 2 . . . A 66 LEU CD1 . 18749 1 554 . 1 1 66 66 LEU CD2 C 13 25.628 0.5 . 2 . . . A 66 LEU CD2 . 18749 1 555 . 1 1 66 66 LEU N N 15 125.688 0.3 . 1 . . . A 66 LEU N . 18749 1 556 . 1 1 67 67 ALA H H 1 8.076 0.04 . 1 . . . A 67 ALA H . 18749 1 557 . 1 1 67 67 ALA HB1 H 1 1.388 0.04 . 1 . . . A 67 ALA HB1 . 18749 1 558 . 1 1 67 67 ALA HB2 H 1 1.388 0.04 . 1 . . . A 67 ALA HB2 . 18749 1 559 . 1 1 67 67 ALA HB3 H 1 1.388 0.04 . 1 . . . A 67 ALA HB3 . 18749 1 560 . 1 1 67 67 ALA C C 13 180.513 0.5 . 1 . . . A 67 ALA C . 18749 1 561 . 1 1 67 67 ALA CA C 13 55.1505 0.5 . 1 . . . A 67 ALA CA . 18749 1 562 . 1 1 67 67 ALA CB C 13 18.11825 0.5 . 1 . . . A 67 ALA CB . 18749 1 563 . 1 1 67 67 ALA N N 15 119.916 0.3 . 1 . . . A 67 ALA N . 18749 1 564 . 1 1 68 68 ILE H H 1 7.342 0.04 . 1 . . . A 68 ILE H . 18749 1 565 . 1 1 68 68 ILE HA H 1 3.6595 0.04 . 1 . . . A 68 ILE HA . 18749 1 566 . 1 1 68 68 ILE HG12 H 1 1.194 0.04 . 2 . . . A 68 ILE HG12 . 18749 1 567 . 1 1 68 68 ILE HG13 H 1 0.953 0.04 . 2 . . . A 68 ILE HG13 . 18749 1 568 . 1 1 68 68 ILE HG21 H 1 0.65 0.04 . 1 . . . A 68 ILE HG21 . 18749 1 569 . 1 1 68 68 ILE HG22 H 1 0.65 0.04 . 1 . . . A 68 ILE HG22 . 18749 1 570 . 1 1 68 68 ILE HG23 H 1 0.65 0.04 . 1 . . . A 68 ILE HG23 . 18749 1 571 . 1 1 68 68 ILE HD11 H 1 0.212 0.04 . 1 . . . A 68 ILE HD11 . 18749 1 572 . 1 1 68 68 ILE HD12 H 1 0.212 0.04 . 1 . . . A 68 ILE HD12 . 18749 1 573 . 1 1 68 68 ILE HD13 H 1 0.212 0.04 . 1 . . . A 68 ILE HD13 . 18749 1 574 . 1 1 68 68 ILE C C 13 177.647 0.5 . 1 . . . A 68 ILE C . 18749 1 575 . 1 1 68 68 ILE CA C 13 63.2675 0.5 . 1 . . . A 68 ILE CA . 18749 1 576 . 1 1 68 68 ILE CB C 13 37.338 0.5 . 1 . . . A 68 ILE CB . 18749 1 577 . 1 1 68 68 ILE CG1 C 13 29.063 0.5 . 1 . . . A 68 ILE CG1 . 18749 1 578 . 1 1 68 68 ILE N N 15 119.735 0.3 . 1 . . . A 68 ILE N . 18749 1 579 . 1 1 69 69 HIS H H 1 6.608 0.04 . 1 . . . A 69 HIS H . 18749 1 580 . 1 1 69 69 HIS HA H 1 4.303 0.04 . 1 . . . A 69 HIS HA . 18749 1 581 . 1 1 69 69 HIS CA C 13 59.224 0.5 . 1 . . . A 69 HIS CA . 18749 1 582 . 1 1 69 69 HIS CB C 13 28.569 0.5 . 1 . . . A 69 HIS CB . 18749 1 583 . 1 1 69 69 HIS N N 15 119.542 0.3 . 1 . . . A 69 HIS N . 18749 1 584 . 1 1 84 84 GLY HA2 H 1 3.948 0.04 . 2 . . . A 84 GLY HA2 . 18749 1 585 . 1 1 84 84 GLY HA3 H 1 3.948 0.04 . 2 . . . A 84 GLY HA3 . 18749 1 586 . 1 1 84 84 GLY C C 13 174.391 0.5 . 1 . . . A 84 GLY C . 18749 1 587 . 1 1 84 84 GLY CA C 13 45.472 0.5 . 1 . . . A 84 GLY CA . 18749 1 588 . 1 1 85 85 THR H H 1 8.012 0.04 . 1 . . . A 85 THR H . 18749 1 589 . 1 1 85 85 THR HG21 H 1 1.067 0.04 . 1 . . . A 85 THR HG21 . 18749 1 590 . 1 1 85 85 THR HG22 H 1 1.067 0.04 . 1 . . . A 85 THR HG22 . 18749 1 591 . 1 1 85 85 THR HG23 H 1 1.067 0.04 . 1 . . . A 85 THR HG23 . 18749 1 592 . 1 1 85 85 THR C C 13 175.056 0.5 . 1 . . . A 85 THR C . 18749 1 593 . 1 1 85 85 THR CA C 13 61.9805 0.5 . 1 . . . A 85 THR CA . 18749 1 594 . 1 1 85 85 THR CB C 13 69.868 0.5 . 1 . . . A 85 THR CB . 18749 1 595 . 1 1 85 85 THR N N 15 112.734 0.3 . 1 . . . A 85 THR N . 18749 1 596 . 1 1 86 86 GLY H H 1 8.276 0.04 . 1 . . . A 86 GLY H . 18749 1 597 . 1 1 86 86 GLY HA2 H 1 3.789 0.04 . 2 . . . A 86 GLY HA2 . 18749 1 598 . 1 1 86 86 GLY HA3 H 1 3.789 0.04 . 2 . . . A 86 GLY HA3 . 18749 1 599 . 1 1 86 86 GLY C C 13 172.909 0.5 . 1 . . . A 86 GLY C . 18749 1 600 . 1 1 86 86 GLY CA C 13 45.26775 0.5 . 1 . . . A 86 GLY CA . 18749 1 601 . 1 1 86 86 GLY N N 15 111.173 0.3 . 1 . . . A 86 GLY N . 18749 1 602 . 1 1 87 87 TYR H H 1 7.541 0.04 . 1 . . . A 87 TYR H . 18749 1 603 . 1 1 87 87 TYR HA H 1 4.335 0.04 . 1 . . . A 87 TYR HA . 18749 1 604 . 1 1 87 87 TYR HB2 H 1 2.983 0.04 . 2 . . . A 87 TYR HB2 . 18749 1 605 . 1 1 87 87 TYR HB3 H 1 2.802 0.04 . 2 . . . A 87 TYR HB3 . 18749 1 606 . 1 1 87 87 TYR CA C 13 59.109 0.5 . 1 . . . A 87 TYR CA . 18749 1 607 . 1 1 87 87 TYR CB C 13 39.454 0.5 . 1 . . . A 87 TYR CB . 18749 1 608 . 1 1 87 87 TYR N N 15 124.767 0.3 . 1 . . . A 87 TYR N . 18749 1 stop_ save_