data_26585 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26585 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for the binary L28F ecDHFR:NADPH complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-06-02 _Entry.Accession_date 2015-06-02 _Entry.Last_release_date 2015-06-04 _Entry.Original_release_date 2015-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Peter Wright . E. . . 26585 2 Jane Dyson . H. . . 26585 3 Robyn Stanfield . L. . . 26585 4 Bryn Fenwick . R. . . 26585 5 David Oyen . . . . 26585 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' . 26585 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26585 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 26585 '15N chemical shifts' 145 26585 '1H chemical shifts' 145 26585 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 . . 2018-06-27 . original BMRB . 26585 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26583 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:TETRAHYDROFOLATE:NADP+ complex' 26585 BMRB 26584 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE:NADP+ complex' 26585 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26585 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28737940 _Citation.Full_citation . _Citation.Title ; Defining the Structural Basis for Allosteric Product Release from E. coli Dihydrofolate Reductase Using NMR Relaxation Dispersion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 139 _Citation.Journal_issue 32 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 11233 _Citation.Page_last 11240 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Oyen D. . . . 26585 1 2 'R Bryn' Fenwick R. B. . . 26585 1 3 Phillip Aoto P. C. . . 26585 1 4 Robyn Stanfield R. L. . . 26585 1 5 Ian Wilson I. A. . . 26585 1 6 'H Jane' Dyson H. J. . . 26585 1 7 Peter Wright P. E. . . 26585 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26585 _Assembly.ID 1 _Assembly.Name 'dihydrofolate reductase mutation (L28F)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 18028.2808 _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 'dihydrofolate reductase mutation (L28F)' 1 $dihydrofolate_reductase A . yes native no no . . . 26585 1 2 'DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' 2 $entity_NDP B . no native no no . . . 26585 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrofolate_reductase _Entity.Sf_category entity _Entity.Sf_framecode dihydrofolate_reductase _Entity.Entry_ID 26585 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name dihydrofolate_reductase _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 ; MISLIAALAVDRVIGMENAM PWNLPADFAWFKRNTLNKPV IMGRHTWESIGRPLPGRKNI ILSSQPGTDDRVTWVKSVDE AIAACGDVPEIMVIGGGRVY EQFLPKAQKLYLTHIDAEVE GDTHFPDYEPDDWESVFSEF HDADAQNSHSYCFEILERR ; _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 159 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18028.2808 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 26585 1 2 . ILE . 26585 1 3 . SER . 26585 1 4 . LEU . 26585 1 5 . ILE . 26585 1 6 . ALA . 26585 1 7 . ALA . 26585 1 8 . LEU . 26585 1 9 . ALA . 26585 1 10 . VAL . 26585 1 11 . ASP . 26585 1 12 . ARG . 26585 1 13 . VAL . 26585 1 14 . ILE . 26585 1 15 . GLY . 26585 1 16 . MET . 26585 1 17 . GLU . 26585 1 18 . ASN . 26585 1 19 . ALA . 26585 1 20 . MET . 26585 1 21 . PRO . 26585 1 22 . TRP . 26585 1 23 . ASN . 26585 1 24 . LEU . 26585 1 25 . PRO . 26585 1 26 . ALA . 26585 1 27 . ASP . 26585 1 28 . PHE . 26585 1 29 . ALA . 26585 1 30 . TRP . 26585 1 31 . PHE . 26585 1 32 . LYS . 26585 1 33 . ARG . 26585 1 34 . ASN . 26585 1 35 . THR . 26585 1 36 . LEU . 26585 1 37 . ASN . 26585 1 38 . LYS . 26585 1 39 . PRO . 26585 1 40 . VAL . 26585 1 41 . ILE . 26585 1 42 . MET . 26585 1 43 . GLY . 26585 1 44 . ARG . 26585 1 45 . HIS . 26585 1 46 . THR . 26585 1 47 . TRP . 26585 1 48 . GLU . 26585 1 49 . SER . 26585 1 50 . ILE . 26585 1 51 . GLY . 26585 1 52 . ARG . 26585 1 53 . PRO . 26585 1 54 . LEU . 26585 1 55 . PRO . 26585 1 56 . GLY . 26585 1 57 . ARG . 26585 1 58 . LYS . 26585 1 59 . ASN . 26585 1 60 . ILE . 26585 1 61 . ILE . 26585 1 62 . LEU . 26585 1 63 . SER . 26585 1 64 . SER . 26585 1 65 . GLN . 26585 1 66 . PRO . 26585 1 67 . GLY . 26585 1 68 . THR . 26585 1 69 . ASP . 26585 1 70 . ASP . 26585 1 71 . ARG . 26585 1 72 . VAL . 26585 1 73 . THR . 26585 1 74 . TRP . 26585 1 75 . VAL . 26585 1 76 . LYS . 26585 1 77 . SER . 26585 1 78 . VAL . 26585 1 79 . ASP . 26585 1 80 . GLU . 26585 1 81 . ALA . 26585 1 82 . ILE . 26585 1 83 . ALA . 26585 1 84 . ALA . 26585 1 85 . CYS . 26585 1 86 . GLY . 26585 1 87 . ASP . 26585 1 88 . VAL . 26585 1 89 . PRO . 26585 1 90 . GLU . 26585 1 91 . ILE . 26585 1 92 . MET . 26585 1 93 . VAL . 26585 1 94 . ILE . 26585 1 95 . GLY . 26585 1 96 . GLY . 26585 1 97 . GLY . 26585 1 98 . ARG . 26585 1 99 . VAL . 26585 1 100 . TYR . 26585 1 101 . GLU . 26585 1 102 . GLN . 26585 1 103 . PHE . 26585 1 104 . LEU . 26585 1 105 . PRO . 26585 1 106 . LYS . 26585 1 107 . ALA . 26585 1 108 . GLN . 26585 1 109 . LYS . 26585 1 110 . LEU . 26585 1 111 . TYR . 26585 1 112 . LEU . 26585 1 113 . THR . 26585 1 114 . HIS . 26585 1 115 . ILE . 26585 1 116 . ASP . 26585 1 117 . ALA . 26585 1 118 . GLU . 26585 1 119 . VAL . 26585 1 120 . GLU . 26585 1 121 . GLY . 26585 1 122 . ASP . 26585 1 123 . THR . 26585 1 124 . HIS . 26585 1 125 . PHE . 26585 1 126 . PRO . 26585 1 127 . ASP . 26585 1 128 . TYR . 26585 1 129 . GLU . 26585 1 130 . PRO . 26585 1 131 . ASP . 26585 1 132 . ASP . 26585 1 133 . TRP . 26585 1 134 . GLU . 26585 1 135 . SER . 26585 1 136 . VAL . 26585 1 137 . PHE . 26585 1 138 . SER . 26585 1 139 . GLU . 26585 1 140 . PHE . 26585 1 141 . HIS . 26585 1 142 . ASP . 26585 1 143 . ALA . 26585 1 144 . ASP . 26585 1 145 . ALA . 26585 1 146 . GLN . 26585 1 147 . ASN . 26585 1 148 . SER . 26585 1 149 . HIS . 26585 1 150 . SER . 26585 1 151 . TYR . 26585 1 152 . CYS . 26585 1 153 . PHE . 26585 1 154 . GLU . 26585 1 155 . ILE . 26585 1 156 . LEU . 26585 1 157 . GLU . 26585 1 158 . ARG . 26585 1 159 . ARG . 26585 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 26585 1 . ILE 2 2 26585 1 . SER 3 3 26585 1 . LEU 4 4 26585 1 . ILE 5 5 26585 1 . ALA 6 6 26585 1 . ALA 7 7 26585 1 . LEU 8 8 26585 1 . ALA 9 9 26585 1 . VAL 10 10 26585 1 . ASP 11 11 26585 1 . ARG 12 12 26585 1 . VAL 13 13 26585 1 . ILE 14 14 26585 1 . GLY 15 15 26585 1 . MET 16 16 26585 1 . GLU 17 17 26585 1 . ASN 18 18 26585 1 . ALA 19 19 26585 1 . MET 20 20 26585 1 . PRO 21 21 26585 1 . TRP 22 22 26585 1 . ASN 23 23 26585 1 . LEU 24 24 26585 1 . PRO 25 25 26585 1 . ALA 26 26 26585 1 . ASP 27 27 26585 1 . PHE 28 28 26585 1 . ALA 29 29 26585 1 . TRP 30 30 26585 1 . PHE 31 31 26585 1 . LYS 32 32 26585 1 . ARG 33 33 26585 1 . ASN 34 34 26585 1 . THR 35 35 26585 1 . LEU 36 36 26585 1 . ASN 37 37 26585 1 . LYS 38 38 26585 1 . PRO 39 39 26585 1 . VAL 40 40 26585 1 . ILE 41 41 26585 1 . MET 42 42 26585 1 . GLY 43 43 26585 1 . ARG 44 44 26585 1 . HIS 45 45 26585 1 . THR 46 46 26585 1 . TRP 47 47 26585 1 . GLU 48 48 26585 1 . SER 49 49 26585 1 . ILE 50 50 26585 1 . GLY 51 51 26585 1 . ARG 52 52 26585 1 . PRO 53 53 26585 1 . LEU 54 54 26585 1 . PRO 55 55 26585 1 . GLY 56 56 26585 1 . ARG 57 57 26585 1 . LYS 58 58 26585 1 . ASN 59 59 26585 1 . ILE 60 60 26585 1 . ILE 61 61 26585 1 . LEU 62 62 26585 1 . SER 63 63 26585 1 . SER 64 64 26585 1 . GLN 65 65 26585 1 . PRO 66 66 26585 1 . GLY 67 67 26585 1 . THR 68 68 26585 1 . ASP 69 69 26585 1 . ASP 70 70 26585 1 . ARG 71 71 26585 1 . VAL 72 72 26585 1 . THR 73 73 26585 1 . TRP 74 74 26585 1 . VAL 75 75 26585 1 . LYS 76 76 26585 1 . SER 77 77 26585 1 . VAL 78 78 26585 1 . ASP 79 79 26585 1 . GLU 80 80 26585 1 . ALA 81 81 26585 1 . ILE 82 82 26585 1 . ALA 83 83 26585 1 . ALA 84 84 26585 1 . CYS 85 85 26585 1 . GLY 86 86 26585 1 . ASP 87 87 26585 1 . VAL 88 88 26585 1 . PRO 89 89 26585 1 . GLU 90 90 26585 1 . ILE 91 91 26585 1 . MET 92 92 26585 1 . VAL 93 93 26585 1 . ILE 94 94 26585 1 . GLY 95 95 26585 1 . GLY 96 96 26585 1 . GLY 97 97 26585 1 . ARG 98 98 26585 1 . VAL 99 99 26585 1 . TYR 100 100 26585 1 . GLU 101 101 26585 1 . GLN 102 102 26585 1 . PHE 103 103 26585 1 . LEU 104 104 26585 1 . PRO 105 105 26585 1 . LYS 106 106 26585 1 . ALA 107 107 26585 1 . GLN 108 108 26585 1 . LYS 109 109 26585 1 . LEU 110 110 26585 1 . TYR 111 111 26585 1 . LEU 112 112 26585 1 . THR 113 113 26585 1 . HIS 114 114 26585 1 . ILE 115 115 26585 1 . ASP 116 116 26585 1 . ALA 117 117 26585 1 . GLU 118 118 26585 1 . VAL 119 119 26585 1 . GLU 120 120 26585 1 . GLY 121 121 26585 1 . ASP 122 122 26585 1 . THR 123 123 26585 1 . HIS 124 124 26585 1 . PHE 125 125 26585 1 . PRO 126 126 26585 1 . ASP 127 127 26585 1 . TYR 128 128 26585 1 . GLU 129 129 26585 1 . PRO 130 130 26585 1 . ASP 131 131 26585 1 . ASP 132 132 26585 1 . TRP 133 133 26585 1 . GLU 134 134 26585 1 . SER 135 135 26585 1 . VAL 136 136 26585 1 . PHE 137 137 26585 1 . SER 138 138 26585 1 . GLU 139 139 26585 1 . PHE 140 140 26585 1 . HIS 141 141 26585 1 . ASP 142 142 26585 1 . ALA 143 143 26585 1 . ASP 144 144 26585 1 . ALA 145 145 26585 1 . GLN 146 146 26585 1 . ASN 147 147 26585 1 . SER 148 148 26585 1 . HIS 149 149 26585 1 . SER 150 150 26585 1 . TYR 151 151 26585 1 . CYS 152 152 26585 1 . PHE 153 153 26585 1 . GLU 154 154 26585 1 . ILE 155 155 26585 1 . LEU 156 156 26585 1 . GLU 157 157 26585 1 . ARG 158 158 26585 1 . ARG 159 159 26585 1 stop_ save_ save_entity_NDP _Entity.Sf_category entity _Entity.Sf_framecode entity_NDP _Entity.Entry_ID 26585 _Entity.ID 2 _Entity.BMRB_code NDP _Entity.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _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 NDP _Entity.Nonpolymer_comp_label $chem_comp_NDP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 745.421 _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 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 26585 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 26585 2 NDP 'Three letter code' 26585 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 NDP $chem_comp_NDP 26585 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 26585 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $dihydrofolate_reductase . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . 'L28F mutant' . . . . . . . . . . . 26585 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 26585 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $dihydrofolate_reductase . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET22b . . . 26585 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NDP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NDP _Chem_comp.Entry_ID 26585 _Chem_comp.ID NDP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NDP _Chem_comp.PDB_code NDP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NDP _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 48 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H30 N7 O17 P3' _Chem_comp.Formula_weight 745.421 _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 1DGF _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 ACFIXJIJDZMPPO-NNYOXOHSSA-N InChIKey InChI 1.03 26585 NDP ; InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 26585 NDP ; NC(=O)C1=CN(C=CC1)[C@@H]2O[C@H](CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O ; SMILES_CANONICAL CACTVS 3.341 26585 NDP NC(=O)C1=CN(C=CC1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O SMILES CACTVS 3.341 26585 NDP c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 26585 NDP ; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=CCC(=C5)C(=O)N)O)O)O)OP(=O)(O)O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26585 NDP 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 ; [[(2R,3S,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26585 NDP 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 PA PA PA AP . P . . S 0 . . . 1 no no . . . . 14.861 . 11.692 . 80.503 . -1.275 0.043 -0.038 1 . 26585 NDP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 14.841 . 12.028 . 81.946 . -1.710 -1.293 -0.500 2 . 26585 NDP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 15.549 . 10.473 . 80.008 . -2.565 0.915 0.371 3 . 26585 NDP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 15.390 . 12.960 . 79.658 . -0.479 0.787 -1.223 4 . 26585 NDP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 15.048 . 14.291 . 80.053 . -1.385 0.901 -2.322 5 . 26585 NDP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 15.898 . 15.228 . 79.208 . -0.687 1.603 -3.489 6 . 26585 NDP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 15.467 . 16.583 . 79.405 . 0.439 0.824 -3.924 7 . 26585 NDP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 17.372 . 15.169 . 79.595 . -1.654 1.723 -4.682 8 . 26585 NDP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.120 . 14.349 . 78.693 . -1.863 3.094 -5.029 9 . 26585 NDP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 17.842 . 16.619 . 79.536 . -0.927 0.977 -5.832 10 . 26585 NDP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.974 . 16.882 . 78.682 . -1.073 1.680 -7.068 11 . 26585 NDP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 16.607 . 17.414 . 79.124 . 0.546 1.001 -5.353 12 . 26585 NDP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 16.449 . 18.688 . 79.870 . 1.304 -0.099 -5.954 13 . 26585 NDP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 16.645 . 18.917 . 81.183 . 1.388 -1.374 -5.479 14 . 26585 NDP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 16.316 . 20.173 . 81.516 . 2.145 -2.090 -6.259 15 . 26585 NDP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 15.904 . 20.700 . 80.370 . 2.594 -1.322 -7.280 16 . 26585 NDP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 15.427 . 22.002 . 80.198 . 3.422 -1.544 -8.394 17 . 26585 NDP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 15.438 . 22.917 . 81.172 . 3.976 -2.791 -8.627 18 . 26585 NDP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 15.048 . 22.316 . 78.931 . 3.659 -0.530 -9.219 19 . 26585 NDP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 15.134 . 21.440 . 77.919 . 3.134 0.662 -9.005 20 . 26585 NDP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 15.591 . 20.197 . 78.097 . 2.354 0.916 -7.976 21 . 26585 NDP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 15.981 . 19.802 . 79.324 . 2.056 -0.037 -7.100 22 . 26585 NDP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 13.327 . 11.628 . 80.057 . -0.309 -0.118 1.238 23 . 26585 NDP PN PN PN NP . P . . S 0 . . . 1 no no . . . . 12.528 . 11.132 . 78.764 . -1.165 -0.865 2.378 24 . 26585 NDP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.486 . 10.811 . 77.681 . -2.352 -0.049 2.718 25 . 26585 NDP O2N O2N O2N NO2 . O . . N 0 . . . 1 no no . . . . 11.586 . 10.083 . 79.201 . -1.640 -2.304 1.835 26 . 26585 NDP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 11.722 . 12.466 . 78.364 . -0.255 -1.061 3.692 27 . 26585 NDP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 10.803 . 13.113 . 79.263 . -1.066 -1.726 4.661 28 . 26585 NDP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 10.675 . 14.572 . 78.840 . -0.257 -1.944 5.941 29 . 26585 NDP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 11.988 . 15.188 . 78.828 . 0.150 -0.676 6.500 30 . 26585 NDP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 10.133 . 14.710 . 77.427 . -1.136 -2.592 7.033 31 . 26585 NDP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 8.701 . 14.684 . 77.373 . -0.916 -4.003 7.081 32 . 26585 NDP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 10.734 . 16.055 . 77.007 . -0.661 -1.924 8.345 33 . 26585 NDP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 9.893 . 17.147 . 77.361 . -0.136 -2.903 9.244 34 . 26585 NDP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 12.058 . 16.172 . 77.760 . 0.446 -0.949 7.887 35 . 26585 NDP N1N N1N N1N NN1 . N . . N 0 . . . 1 no no . . . . 13.254 . 15.953 . 76.900 . 0.394 0.286 8.672 36 . 26585 NDP C2N C2N C2N NC2 . C . . N 0 . . . 1 no no . . . . 13.460 . 14.684 . 76.332 . 1.485 0.682 9.394 37 . 26585 NDP C3N C3N C3N NC3 . C . . N 0 . . . 1 no no . . . . 14.497 . 14.477 . 75.434 . 1.592 1.952 9.826 38 . 26585 NDP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 14.570 . 13.149 . 74.676 . 2.727 2.334 10.580 39 . 26585 NDP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 15.195 . 13.084 . 73.617 . 3.594 1.517 10.831 40 . 26585 NDP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 13.875 . 12.134 . 75.201 . 2.848 3.602 11.019 41 . 26585 NDP C4N C4N C4N NC4 . C . . N 0 . . . 1 no no . . . . 15.372 . 15.535 . 75.135 . 0.528 2.970 9.530 42 . 26585 NDP C5N C5N C5N NC5 . C . . N 0 . . . 1 no no . . . . 15.197 . 16.797 . 75.724 . -0.737 2.307 9.075 43 . 26585 NDP C6N C6N C6N NC6 . C . . N 0 . . . 1 no no . . . . 14.129 . 17.013 . 76.594 . -0.762 1.053 8.683 44 . 26585 NDP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 20.498 . 16.705 . 79.233 . -1.639 0.622 -8.141 45 . 26585 NDP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 20.729 . 15.259 . 78.980 . -2.944 0.099 -7.677 46 . 26585 NDP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 20.487 . 17.102 . 80.666 . -1.829 1.351 -9.564 47 . 26585 NDP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 21.297 . 17.612 . 78.377 . -0.597 -0.594 -8.296 48 . 26585 NDP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 15.561 . 10.257 . 79.082 . -2.238 1.777 0.665 49 . 26585 NDP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 13.955 . 14.504 . 79.983 . -1.703 -0.093 -2.635 50 . 26585 NDP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 15.155 . 14.466 . 81.148 . -2.256 1.481 -2.017 51 . 26585 NDP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 15.777 . 14.903 . 78.148 . -0.355 2.594 -3.179 52 . 26585 NDP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 17.519 . 14.715 . 80.602 . -2.604 1.239 -4.454 53 . 26585 NDP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 19.038 . 14.312 . 78.934 . -2.317 3.505 -4.281 54 . 26585 NDP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 18.244 . 16.917 . 80.532 . -1.290 -0.046 -5.924 55 . 26585 NDP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 16.706 . 17.682 . 78.046 . 1.011 1.958 -5.588 56 . 26585 NDP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 17.027 . 18.168 . 81.897 . 0.898 -1.737 -4.588 57 . 26585 NDP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 15.089 . 23.867 . 81.046 . 4.545 -2.932 -9.399 58 . 26585 NDP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 16.396 . 22.986 . 81.514 . 3.795 -3.524 -8.018 59 . 26585 NDP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 14.819 . 21.751 . 76.908 . 3.354 1.459 -9.700 60 . 26585 NDP H21N H21N H21N NH21 . H . . N 0 . . . 0 no no . . . . 11.111 . 9.788 . 78.433 . -0.838 -2.803 1.626 61 . 26585 NDP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 9.818 . 12.593 . 79.320 . -1.388 -2.690 4.267 62 . 26585 NDP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 11.094 . 12.998 . 80.333 . -1.941 -1.115 4.884 63 . 26585 NDP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 9.980 . 15.056 . 79.565 . 0.614 -2.566 5.737 64 . 26585 NDP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 10.407 . 13.867 . 76.750 . -2.189 -2.377 6.853 65 . 26585 NDP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 8.362 . 14.770 . 76.489 . -1.489 -4.352 7.777 66 . 26585 NDP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 10.861 . 16.092 . 75.899 . -1.480 -1.377 8.813 67 . 26585 NDP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 10.265 . 17.981 . 77.100 . -0.857 -3.514 9.444 68 . 26585 NDP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 12.186 . 17.209 . 78.147 . 1.426 -1.417 7.981 69 . 26585 NDP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 12.799 . 13.840 . 76.594 . 2.266 -0.028 9.619 70 . 26585 NDP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 13.357 . 12.187 . 76.078 . 3.626 3.864 11.535 71 . 26585 NDP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 13.923 . 11.249 . 74.695 . 2.159 4.254 10.815 72 . 26585 NDP H41N H41N H41N NH41 . H . . N 0 . . . 0 no no . . . . 16.413 . 15.195 . 75.342 . 0.325 3.556 10.426 73 . 26585 NDP H42N H42N H42N NH42 . H . . N 0 . . . 0 no no . . . . 15.393 . 15.667 . 74.028 . 0.888 3.634 8.743 74 . 26585 NDP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 15.898 . 17.618 . 75.503 . -1.656 2.876 9.075 75 . 26585 NDP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 13.977 . 18.012 . 77.035 . -1.695 0.614 8.363 76 . 26585 NDP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 21.375 . 16.998 . 80.987 . -2.169 0.684 -10.176 77 . 26585 NDP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 22.185 . 17.508 . 78.698 . 0.236 -0.211 -8.599 78 . 26585 NDP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB PA O1A no N 1 . 26585 NDP 2 . SING PA O2A no N 2 . 26585 NDP 3 . SING PA O5B no N 3 . 26585 NDP 4 . SING PA O3 no N 4 . 26585 NDP 5 . SING O2A HOA2 no N 5 . 26585 NDP 6 . SING O5B C5B no N 6 . 26585 NDP 7 . SING C5B C4B no N 7 . 26585 NDP 8 . SING C5B H51A no N 8 . 26585 NDP 9 . SING C5B H52A no N 9 . 26585 NDP 10 . SING C4B O4B no N 10 . 26585 NDP 11 . SING C4B C3B no N 11 . 26585 NDP 12 . SING C4B H4B no N 12 . 26585 NDP 13 . SING O4B C1B no N 13 . 26585 NDP 14 . SING C3B O3B no N 14 . 26585 NDP 15 . SING C3B C2B no N 15 . 26585 NDP 16 . SING C3B H3B no N 16 . 26585 NDP 17 . SING O3B HO3A no N 17 . 26585 NDP 18 . SING C2B O2B no N 18 . 26585 NDP 19 . SING C2B C1B no N 19 . 26585 NDP 20 . SING C2B H2B no N 20 . 26585 NDP 21 . SING O2B P2B no N 21 . 26585 NDP 22 . SING C1B N9A no N 22 . 26585 NDP 23 . SING C1B H1B no N 23 . 26585 NDP 24 . SING N9A C8A yes N 24 . 26585 NDP 25 . SING N9A C4A yes N 25 . 26585 NDP 26 . DOUB C8A N7A yes N 26 . 26585 NDP 27 . SING C8A H8A no N 27 . 26585 NDP 28 . SING N7A C5A yes N 28 . 26585 NDP 29 . SING C5A C6A yes N 29 . 26585 NDP 30 . DOUB C5A C4A yes N 30 . 26585 NDP 31 . SING C6A N6A no N 31 . 26585 NDP 32 . DOUB C6A N1A yes N 32 . 26585 NDP 33 . SING N6A H61A no N 33 . 26585 NDP 34 . SING N6A H62A no N 34 . 26585 NDP 35 . SING N1A C2A yes N 35 . 26585 NDP 36 . DOUB C2A N3A yes N 36 . 26585 NDP 37 . SING C2A H2A no N 37 . 26585 NDP 38 . SING N3A C4A yes N 38 . 26585 NDP 39 . SING O3 PN no N 39 . 26585 NDP 40 . DOUB PN O1N no N 40 . 26585 NDP 41 . SING PN O2N no N 41 . 26585 NDP 42 . SING PN O5D no N 42 . 26585 NDP 43 . SING O2N H21N no N 43 . 26585 NDP 44 . SING O5D C5D no N 44 . 26585 NDP 45 . SING C5D C4D no N 45 . 26585 NDP 46 . SING C5D H51N no N 46 . 26585 NDP 47 . SING C5D H52N no N 47 . 26585 NDP 48 . SING C4D O4D no N 48 . 26585 NDP 49 . SING C4D C3D no N 49 . 26585 NDP 50 . SING C4D H4D no N 50 . 26585 NDP 51 . SING O4D C1D no N 51 . 26585 NDP 52 . SING C3D O3D no N 52 . 26585 NDP 53 . SING C3D C2D no N 53 . 26585 NDP 54 . SING C3D H3D no N 54 . 26585 NDP 55 . SING O3D HO3N no N 55 . 26585 NDP 56 . SING C2D O2D no N 56 . 26585 NDP 57 . SING C2D C1D no N 57 . 26585 NDP 58 . SING C2D H2D no N 58 . 26585 NDP 59 . SING O2D HO2N no N 59 . 26585 NDP 60 . SING C1D N1N no N 60 . 26585 NDP 61 . SING C1D H1D no N 61 . 26585 NDP 62 . SING N1N C2N no N 62 . 26585 NDP 63 . SING N1N C6N no N 63 . 26585 NDP 64 . DOUB C2N C3N no N 64 . 26585 NDP 65 . SING C2N H2N no N 65 . 26585 NDP 66 . SING C3N C7N no N 66 . 26585 NDP 67 . SING C3N C4N no N 67 . 26585 NDP 68 . DOUB C7N O7N no N 68 . 26585 NDP 69 . SING C7N N7N no N 69 . 26585 NDP 70 . SING N7N H71N no N 70 . 26585 NDP 71 . SING N7N H72N no N 71 . 26585 NDP 72 . SING C4N C5N no N 72 . 26585 NDP 73 . SING C4N H41N no N 73 . 26585 NDP 74 . SING C4N H42N no N 74 . 26585 NDP 75 . DOUB C5N C6N no N 75 . 26585 NDP 76 . SING C5N H5N no N 76 . 26585 NDP 77 . SING C6N H6N no N 77 . 26585 NDP 78 . DOUB P2B O1X no N 78 . 26585 NDP 79 . SING P2B O2X no N 79 . 26585 NDP 80 . SING P2B O3X no N 80 . 26585 NDP 81 . SING O2X HOP2 no N 81 . 26585 NDP 82 . SING O3X HOP3 no N 82 . 26585 NDP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26585 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Samples contain 1mM 15N,13C-labeled L28F ecDHFR, 10mM NADPH, 5mM ascorbic acid, 10mM glucose-6-phosphate, 20 units/ml Leuconostoc mesenteroides glucose-6-phosphate dehydrogenase, 1mM dithiothreitol, 25mM KCl, 70mM KPi at pH 7.6. ; _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 'L28F ecDHFR' '[U-100% 13C; U-100% 15N]' . . 1 $dihydrofolate_reductase . . 1 . . mM . . . . 26585 1 2 NADPH 'natural abundance' . . 2 $entity_NDP . . 10 . . mM . . . . 26585 1 3 'ascorbic acid' 'natural abundance' . . . . . . 5 . . mM . . . . 26585 1 4 dithiothreitol 'natural abundance' . . . . . . 1 . . mM . . . . 26585 1 5 KCl 'natural abundance' . . . . . . 25 . . mM . . . . 26585 1 6 KPi 'natural abundance' . . . . . . 70 . . mM . . . . 26585 1 7 glucose-6-phosphate 'natural abundance' . . . . . . 10 . . mM . . . . 26585 1 8 'Leuconostoc mesenteroides glucose-6-phosphate dehydrogenase' 'natural abundance' . . . . . . 20 . . units/ml . . . . 26585 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 26585 _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 pH 7.6 . pH 26585 1 pressure 1 . atm 26585 1 temperature 283 . K 26585 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26585 _Software.ID 1 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version 2.2 _Software.DOI . _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 26585 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26585 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26585 1 'peak picking' 26585 1 processing 26585 1 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 26585 _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_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26585 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 26585 _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 . . . 26585 1 2 spectrometer_2 Bruker Avance . 750 . . . 26585 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 26585 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26585 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26585 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26585 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 26585 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26585 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 26585 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26585 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 26585 _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 '2D 1H-15N HSQC' . . . 26585 1 2 '3D CBCA(CO)NH' . . . 26585 1 3 '3D HNCACB' . . . 26585 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CcpNmr_Analysis . . 26585 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.Ambiguity_set_ID _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 2 2 ILE H H 1 9.239 0.000 . 1 . . 144 . . 2 ILE H . 26585 1 2 . 1 1 2 2 ILE CA C 13 61.207 0.023 . 1 . . 507 . . 2 ILE CA . 26585 1 3 . 1 1 2 2 ILE CB C 13 39.237 0.022 . 1 . . 506 . . 2 ILE CB . 26585 1 4 . 1 1 2 2 ILE N N 15 124.194 0.011 . 1 . . 145 . . 2 ILE N . 26585 1 5 . 1 1 3 3 SER H H 1 9.211 0.001 . 1 . . 297 . . 3 SER H . 26585 1 6 . 1 1 3 3 SER CA C 13 56.264 0.053 . 1 . . 470 . . 3 SER CA . 26585 1 7 . 1 1 3 3 SER CB C 13 65.562 0.010 . 1 . . 471 . . 3 SER CB . 26585 1 8 . 1 1 3 3 SER N N 15 125.703 0.007 . 1 . . 298 . . 3 SER N . 26585 1 9 . 1 1 4 4 LEU H H 1 8.301 0.000 . 1 . . 154 . . 4 LEU H . 26585 1 10 . 1 1 4 4 LEU CA C 13 53.860 0.018 . 1 . . 375 . . 4 LEU CA . 26585 1 11 . 1 1 4 4 LEU CB C 13 43.422 0.012 . 1 . . 376 . . 4 LEU CB . 26585 1 12 . 1 1 4 4 LEU N N 15 121.561 0.006 . 1 . . 155 . . 4 LEU N . 26585 1 13 . 1 1 5 5 ILE H H 1 8.286 0.000 . 1 . . 238 . . 5 ILE H . 26585 1 14 . 1 1 5 5 ILE CA C 13 57.626 0.176 . 1 . . 587 . . 5 ILE CA . 26585 1 15 . 1 1 5 5 ILE N N 15 118.960 0.008 . 1 . . 239 . . 5 ILE N . 26585 1 16 . 1 1 6 6 ALA H H 1 8.493 0.001 . 1 . . 158 . . 6 ALA H . 26585 1 17 . 1 1 6 6 ALA CA C 13 52.190 0.048 . 1 . . 580 . . 6 ALA CA . 26585 1 18 . 1 1 6 6 ALA CB C 13 26.457 0.035 . 1 . . 579 . . 6 ALA CB . 26585 1 19 . 1 1 6 6 ALA N N 15 128.551 0.001 . 1 . . 159 . . 6 ALA N . 26585 1 20 . 1 1 7 7 ALA H H 1 10.234 0.000 . 1 . . 87 . . 7 ALA H . 26585 1 21 . 1 1 7 7 ALA CA C 13 50.973 0.003 . 1 . . 510 . . 7 ALA CA . 26585 1 22 . 1 1 7 7 ALA CB C 13 20.853 0.037 . 1 . . 511 . . 7 ALA CB . 26585 1 23 . 1 1 7 7 ALA N N 15 127.849 0.017 . 1 . . 88 . . 7 ALA N . 26585 1 24 . 1 1 8 8 LEU H H 1 8.955 0.000 . 1 . . 232 . . 8 LEU H . 26585 1 25 . 1 1 8 8 LEU CA C 13 53.947 0.002 . 1 . . 554 . . 8 LEU CA . 26585 1 26 . 1 1 8 8 LEU CB C 13 45.899 0.021 . 1 . . 553 . . 8 LEU CB . 26585 1 27 . 1 1 8 8 LEU N N 15 122.730 0.012 . 1 . . 233 . . 8 LEU N . 26585 1 28 . 1 1 9 9 ALA H H 1 8.413 0.000 . 1 . . 272 . . 9 ALA H . 26585 1 29 . 1 1 9 9 ALA CA C 13 49.770 0.021 . 1 . . 410 . . 9 ALA CA . 26585 1 30 . 1 1 9 9 ALA CB C 13 19.334 0.034 . 1 . . 411 . . 9 ALA CB . 26585 1 31 . 1 1 9 9 ALA N N 15 126.091 0.004 . 1 . . 273 . . 9 ALA N . 26585 1 32 . 1 1 10 10 VAL H H 1 7.458 0.001 . 1 . . 101 . . 10 VAL H . 26585 1 33 . 1 1 10 10 VAL CA C 13 65.075 0.028 . 1 . . 626 . . 10 VAL CA . 26585 1 34 . 1 1 10 10 VAL CB C 13 31.477 0.069 . 1 . . 627 . . 10 VAL CB . 26585 1 35 . 1 1 10 10 VAL N N 15 118.041 0.011 . 1 . . 102 . . 10 VAL N . 26585 1 36 . 1 1 11 11 ASP H H 1 9.064 0.000 . 1 . . 624 . . 11 ASP H . 26585 1 37 . 1 1 11 11 ASP CA C 13 56.215 0.010 . 1 . . 310 . . 11 ASP CA . 26585 1 38 . 1 1 11 11 ASP CB C 13 38.645 0.031 . 1 . . 309 . . 11 ASP CB . 26585 1 39 . 1 1 11 11 ASP N N 15 122.443 0.042 . 1 . . 625 . . 11 ASP N . 26585 1 40 . 1 1 12 12 ARG H H 1 8.337 0.002 . 1 . . 134 . . 12 ARG H . 26585 1 41 . 1 1 12 12 ARG CA C 13 57.408 0.001 . 1 . . 427 . . 12 ARG CA . 26585 1 42 . 1 1 12 12 ARG CB C 13 27.482 0.012 . 1 . . 425 . . 12 ARG CB . 26585 1 43 . 1 1 12 12 ARG N N 15 107.487 0.000 . 1 . . 135 . . 12 ARG N . 26585 1 44 . 1 1 13 13 VAL H H 1 6.923 0.002 . 1 . . 176 . . 13 VAL H . 26585 1 45 . 1 1 13 13 VAL N N 15 120.404 0.002 . 1 . . 177 . . 13 VAL N . 26585 1 46 . 1 1 15 15 GLY H H 1 7.164 0.000 . 1 . . 289 . . 15 GLY H . 26585 1 47 . 1 1 15 15 GLY CA C 13 45.117 0.043 . 1 . . 367 . . 15 GLY CA . 26585 1 48 . 1 1 15 15 GLY N N 15 105.312 0.011 . 1 . . 290 . . 15 GLY N . 26585 1 49 . 1 1 16 16 MET H H 1 8.580 0.000 . 1 . . 63 . . 16 MET H . 26585 1 50 . 1 1 16 16 MET N N 15 119.361 0.008 . 1 . . 64 . . 16 MET N . 26585 1 51 . 1 1 18 18 ASN H H 1 9.582 0.001 . 1 . . 200 . . 18 ASN H . 26585 1 52 . 1 1 18 18 ASN CA C 13 54.171 0.027 . 1 . . 623 . . 18 ASN CA . 26585 1 53 . 1 1 18 18 ASN CB C 13 38.789 0.088 . 1 . . 622 . . 18 ASN CB . 26585 1 54 . 1 1 18 18 ASN N N 15 114.519 0.004 . 1 . . 201 . . 18 ASN N . 26585 1 55 . 1 1 19 19 ALA H H 1 7.418 0.003 . 1 . . 130 . . 19 ALA H . 26585 1 56 . 1 1 19 19 ALA CA C 13 50.355 0.021 . 1 . . 473 . . 19 ALA CA . 26585 1 57 . 1 1 19 19 ALA CB C 13 21.991 0.040 . 1 . . 475 . . 19 ALA CB . 26585 1 58 . 1 1 19 19 ALA N N 15 119.878 0.004 . 1 . . 131 . . 19 ALA N . 26585 1 59 . 1 1 20 20 MET H H 1 8.358 0.001 . 1 . . 124 . . 20 MET H . 26585 1 60 . 1 1 20 20 MET N N 15 120.665 0.008 . 1 . . 125 . . 20 MET N . 26585 1 61 . 1 1 22 22 TRP H H 1 7.070 0.001 . 1 . . 80 . . 22 TRP H . 26585 1 62 . 1 1 22 22 TRP CA C 13 56.801 0.034 . 1 . . 605 . . 22 TRP CA . 26585 1 63 . 1 1 22 22 TRP CB C 13 28.733 0.035 . 1 . . 604 . . 22 TRP CB . 26585 1 64 . 1 1 22 22 TRP N N 15 115.869 0.007 . 1 . . 81 . . 22 TRP N . 26585 1 65 . 1 1 23 23 ASN H H 1 8.804 0.004 . 1 . . 602 . . 23 ASN H . 26585 1 66 . 1 1 23 23 ASN CA C 13 53.250 0.034 . 1 . . 564 . . 23 ASN CA . 26585 1 67 . 1 1 23 23 ASN CB C 13 39.973 0.148 . 1 . . 566 . . 23 ASN CB . 26585 1 68 . 1 1 23 23 ASN N N 15 117.046 0.028 . 1 . . 603 . . 23 ASN N . 26585 1 69 . 1 1 24 24 LEU H H 1 8.985 0.000 . 1 . . 142 . . 24 LEU H . 26585 1 70 . 1 1 24 24 LEU N N 15 126.242 0.002 . 1 . . 143 . . 24 LEU N . 26585 1 71 . 1 1 26 26 ALA H H 1 9.198 0.012 . 1 . . 136 . . 26 ALA H . 26585 1 72 . 1 1 26 26 ALA CA C 13 55.025 0.029 . 1 . . 621 . . 26 ALA CA . 26585 1 73 . 1 1 26 26 ALA CB C 13 19.249 0.084 . 1 . . 620 . . 26 ALA CB . 26585 1 74 . 1 1 26 26 ALA N N 15 121.356 0.008 . 1 . . 137 . . 26 ALA N . 26585 1 75 . 1 1 27 27 ASP H H 1 7.649 0.001 . 1 . . 618 . . 27 ASP H . 26585 1 76 . 1 1 27 27 ASP CA C 13 56.823 0.000 . 1 . . 408 . . 27 ASP CA . 26585 1 77 . 1 1 27 27 ASP CB C 13 43.348 0.002 . 1 . . 409 . . 27 ASP CB . 26585 1 78 . 1 1 27 27 ASP N N 15 116.431 0.035 . 1 . . 619 . . 27 ASP N . 26585 1 79 . 1 1 28 28 PHE H H 1 7.517 0.001 . 1 . . 280 . . 28 PHE H . 26585 1 80 . 1 1 28 28 PHE CA C 13 59.789 0.025 . 1 . . 447 . . 28 PHE CA . 26585 1 81 . 1 1 28 28 PHE CB C 13 37.510 0.014 . 1 . . 446 . . 28 PHE CB . 26585 1 82 . 1 1 28 28 PHE N N 15 118.234 0.008 . 1 . . 281 . . 28 PHE N . 26585 1 83 . 1 1 29 29 ALA H H 1 7.768 0.000 . 1 . . 244 . . 29 ALA H . 26585 1 84 . 1 1 29 29 ALA CA C 13 55.094 0.006 . 1 . . 430 . . 29 ALA CA . 26585 1 85 . 1 1 29 29 ALA CB C 13 18.153 0.010 . 1 . . 429 . . 29 ALA CB . 26585 1 86 . 1 1 29 29 ALA N N 15 120.405 0.003 . 1 . . 245 . . 29 ALA N . 26585 1 87 . 1 1 30 30 TRP H H 1 6.954 0.000 . 1 . . 190 . . 30 TRP H . 26585 1 88 . 1 1 30 30 TRP N N 15 122.318 0.008 . 1 . . 191 . . 30 TRP N . 26585 1 89 . 1 1 31 31 PHE H H 1 9.066 0.004 . 1 . . 83 . . 31 PHE H . 26585 1 90 . 1 1 31 31 PHE CA C 13 61.498 0.018 . 1 . . 613 . . 31 PHE CA . 26585 1 91 . 1 1 31 31 PHE CB C 13 38.696 0.031 . 1 . . 612 . . 31 PHE CB . 26585 1 92 . 1 1 31 31 PHE N N 15 122.453 0.012 . 1 . . 84 . . 31 PHE N . 26585 1 93 . 1 1 32 32 LYS H H 1 8.404 0.000 . 1 . . 220 . . 32 LYS H . 26585 1 94 . 1 1 32 32 LYS CA C 13 60.361 0.001 . 1 . . 611 . . 32 LYS CA . 26585 1 95 . 1 1 32 32 LYS CB C 13 32.198 0.001 . 1 . . 610 . . 32 LYS CB . 26585 1 96 . 1 1 32 32 LYS N N 15 121.539 0.005 . 1 . . 221 . . 32 LYS N . 26585 1 97 . 1 1 33 33 ARG H H 1 7.642 0.001 . 1 . . 230 . . 33 ARG H . 26585 1 98 . 1 1 33 33 ARG CA C 13 58.637 0.002 . 1 . . 326 . . 33 ARG CA . 26585 1 99 . 1 1 33 33 ARG CB C 13 29.365 0.000 . 1 . . 325 . . 33 ARG CB . 26585 1 100 . 1 1 33 33 ARG N N 15 116.344 0.008 . 1 . . 231 . . 33 ARG N . 26585 1 101 . 1 1 34 34 ASN H H 1 6.843 0.002 . 1 . . 270 . . 34 ASN H . 26585 1 102 . 1 1 34 34 ASN CA C 13 54.344 0.077 . 1 . . 320 . . 34 ASN CA . 26585 1 103 . 1 1 34 34 ASN CB C 13 38.949 0.025 . 1 . . 321 . . 34 ASN CB . 26585 1 104 . 1 1 34 34 ASN N N 15 111.279 0.008 . 1 . . 271 . . 34 ASN N . 26585 1 105 . 1 1 35 35 THR H H 1 6.935 0.002 . 1 . . 55 . . 35 THR H . 26585 1 106 . 1 1 35 35 THR CA C 13 61.565 0.077 . 1 . . 545 . . 35 THR CA . 26585 1 107 . 1 1 35 35 THR CB C 13 70.277 0.007 . 1 . . 546 . . 35 THR CB . 26585 1 108 . 1 1 35 35 THR N N 15 106.546 0.003 . 1 . . 56 . . 35 THR N . 26585 1 109 . 1 1 36 36 LEU H H 1 7.038 0.003 . 1 . . 256 . . 36 LEU H . 26585 1 110 . 1 1 36 36 LEU CA C 13 56.878 0.018 . 1 . . 380 . . 36 LEU CA . 26585 1 111 . 1 1 36 36 LEU CB C 13 41.843 0.134 . 1 . . 379 . . 36 LEU CB . 26585 1 112 . 1 1 36 36 LEU N N 15 124.494 0.017 . 1 . . 257 . . 36 LEU N . 26585 1 113 . 1 1 37 37 ASN H H 1 8.216 0.002 . 1 . . 224 . . 37 ASN H . 26585 1 114 . 1 1 37 37 ASN CB C 13 37.281 0.051 . 1 . . 378 . . 37 ASN CB . 26585 1 115 . 1 1 37 37 ASN N N 15 115.926 0.007 . 1 . . 225 . . 37 ASN N . 26585 1 116 . 1 1 38 38 LYS H H 1 7.510 0.005 . 1 . . 633 . . 38 LYS H . 26585 1 117 . 1 1 38 38 LYS N N 15 119.688 0.050 . 1 . . 634 . . 38 LYS N . 26585 1 118 . 1 1 40 40 VAL H H 1 8.343 0.002 . 1 . . 208 . . 40 VAL H . 26585 1 119 . 1 1 40 40 VAL CA C 13 56.357 0.084 . 1 . . 469 . . 40 VAL CA . 26585 1 120 . 1 1 40 40 VAL CB C 13 34.055 0.085 . 1 . . 468 . . 40 VAL CB . 26585 1 121 . 1 1 40 40 VAL N N 15 111.583 0.004 . 1 . . 209 . . 40 VAL N . 26585 1 122 . 1 1 41 41 ILE H H 1 8.302 0.000 . 1 . . 464 . . 41 ILE H . 26585 1 123 . 1 1 41 41 ILE CA C 13 59.313 0.038 . 1 . . 515 . . 41 ILE CA . 26585 1 124 . 1 1 41 41 ILE CB C 13 40.551 0.056 . 1 . . 514 . . 41 ILE CB . 26585 1 125 . 1 1 41 41 ILE N N 15 121.390 0.000 . 1 . . 465 . . 41 ILE N . 26585 1 126 . 1 1 42 42 MET H H 1 8.856 0.002 . 1 . . 17 . . 42 MET H . 26585 1 127 . 1 1 42 42 MET CA C 13 52.165 0.034 . 1 . . 306 . . 42 MET CA . 26585 1 128 . 1 1 42 42 MET CB C 13 39.849 0.035 . 1 . . 305 . . 42 MET CB . 26585 1 129 . 1 1 42 42 MET N N 15 123.450 0.005 . 1 . . 18 . . 42 MET N . 26585 1 130 . 1 1 43 43 GLY H H 1 8.864 0.001 . 1 . . 57 . . 43 GLY H . 26585 1 131 . 1 1 43 43 GLY CA C 13 44.397 0.013 . 1 . . 437 . . 43 GLY CA . 26585 1 132 . 1 1 43 43 GLY N N 15 105.472 0.004 . 1 . . 58 . . 43 GLY N . 26585 1 133 . 1 1 44 44 ARG H H 1 7.455 0.001 . 1 . . 174 . . 44 ARG H . 26585 1 134 . 1 1 44 44 ARG CA C 13 60.922 0.002 . 1 . . 333 . . 44 ARG CA . 26585 1 135 . 1 1 44 44 ARG CB C 13 29.855 0.016 . 1 . . 334 . . 44 ARG CB . 26585 1 136 . 1 1 44 44 ARG N N 15 118.671 0.012 . 1 . . 175 . . 44 ARG N . 26585 1 137 . 1 1 45 45 HIS H H 1 7.246 0.001 . 1 . . 188 . . 45 HIS H . 26585 1 138 . 1 1 45 45 HIS CA C 13 58.074 0.058 . 1 . . 455 . . 45 HIS CA . 26585 1 139 . 1 1 45 45 HIS CB C 13 26.903 0.028 . 1 . . 456 . . 45 HIS CB . 26585 1 140 . 1 1 45 45 HIS N N 15 113.691 0.014 . 1 . . 189 . . 45 HIS N . 26585 1 141 . 1 1 46 46 THR H H 1 7.896 0.000 . 1 . . 49 . . 46 THR H . 26585 1 142 . 1 1 46 46 THR CB C 13 67.940 0.054 . 1 . . 609 . . 46 THR CB . 26585 1 143 . 1 1 46 46 THR N N 15 121.122 0.015 . 1 . . 50 . . 46 THR N . 26585 1 144 . 1 1 47 47 TRP H H 1 8.147 0.002 . 1 . . 122 . . 47 TRP H . 26585 1 145 . 1 1 47 47 TRP CA C 13 59.781 0.005 . 1 . . 395 . . 47 TRP CA . 26585 1 146 . 1 1 47 47 TRP CB C 13 29.915 0.007 . 1 . . 394 . . 47 TRP CB . 26585 1 147 . 1 1 47 47 TRP N N 15 123.309 0.012 . 1 . . 123 . . 47 TRP N . 26585 1 148 . 1 1 48 48 GLU H H 1 8.040 0.000 . 1 . . 392 . . 48 GLU H . 26585 1 149 . 1 1 48 48 GLU CA C 13 59.093 0.037 . 1 . . 338 . . 48 GLU CA . 26585 1 150 . 1 1 48 48 GLU CB C 13 28.597 0.068 . 1 . . 337 . . 48 GLU CB . 26585 1 151 . 1 1 48 48 GLU N N 15 117.821 0.003 . 1 . . 393 . . 48 GLU N . 26585 1 152 . 1 1 49 49 SER H H 1 7.706 0.001 . 1 . . 218 . . 49 SER H . 26585 1 153 . 1 1 49 49 SER CA C 13 60.611 0.116 . 1 . . 449 . . 49 SER CA . 26585 1 154 . 1 1 49 49 SER CB C 13 63.472 0.085 . 1 . . 448 . . 49 SER CB . 26585 1 155 . 1 1 49 49 SER N N 15 114.323 0.002 . 1 . . 219 . . 49 SER N . 26585 1 156 . 1 1 50 50 ILE H H 1 7.802 0.002 . 1 . . 214 . . 50 ILE H . 26585 1 157 . 1 1 50 50 ILE CA C 13 64.455 0.004 . 1 . . 312 . . 50 ILE CA . 26585 1 158 . 1 1 50 50 ILE CB C 13 38.693 0.037 . 1 . . 311 . . 50 ILE CB . 26585 1 159 . 1 1 50 50 ILE N N 15 120.076 0.006 . 1 . . 215 . . 50 ILE N . 26585 1 160 . 1 1 51 51 GLY H H 1 7.538 0.002 . 1 . . 138 . . 51 GLY H . 26585 1 161 . 1 1 51 51 GLY CA C 13 46.243 0.016 . 1 . . 421 . . 51 GLY CA . 26585 1 162 . 1 1 51 51 GLY N N 15 106.511 0.001 . 1 . . 139 . . 51 GLY N . 26585 1 163 . 1 1 52 52 ARG H H 1 6.711 0.001 . 1 . . 47 . . 52 ARG H . 26585 1 164 . 1 1 52 52 ARG N N 15 116.844 0.000 . 1 . . 48 . . 52 ARG N . 26585 1 165 . 1 1 54 54 LEU H H 1 9.706 0.001 . 1 . . 202 . . 54 LEU H . 26585 1 166 . 1 1 54 54 LEU N N 15 126.510 0.003 . 1 . . 203 . . 54 LEU N . 26585 1 167 . 1 1 57 57 ARG H H 1 7.014 0.002 . 1 . . 109 . . 57 ARG H . 26585 1 168 . 1 1 57 57 ARG CA C 13 54.053 0.101 . 1 . . 540 . . 57 ARG CA . 26585 1 169 . 1 1 57 57 ARG CB C 13 35.189 0.027 . 1 . . 539 . . 57 ARG CB . 26585 1 170 . 1 1 57 57 ARG N N 15 116.967 0.003 . 1 . . 110 . . 57 ARG N . 26585 1 171 . 1 1 58 58 LYS H H 1 7.887 0.000 . 1 . . 85 . . 58 LYS H . 26585 1 172 . 1 1 58 58 LYS CA C 13 56.703 0.088 . 1 . . 513 . . 58 LYS CA . 26585 1 173 . 1 1 58 58 LYS CB C 13 32.225 0.003 . 1 . . 512 . . 58 LYS CB . 26585 1 174 . 1 1 58 58 LYS N N 15 123.758 0.016 . 1 . . 86 . . 58 LYS N . 26585 1 175 . 1 1 59 59 ASN H H 1 8.871 0.001 . 1 . . 95 . . 59 ASN H . 26585 1 176 . 1 1 59 59 ASN CA C 13 52.912 0.026 . 1 . . 560 . . 59 ASN CA . 26585 1 177 . 1 1 59 59 ASN CB C 13 41.066 0.052 . 1 . . 559 . . 59 ASN CB . 26585 1 178 . 1 1 59 59 ASN N N 15 125.304 0.001 . 1 . . 96 . . 59 ASN N . 26585 1 179 . 1 1 60 60 ILE H H 1 8.697 0.000 . 1 . . 75 . . 60 ILE H . 26585 1 180 . 1 1 60 60 ILE CA C 13 59.699 0.020 . 1 . . 557 . . 60 ILE CA . 26585 1 181 . 1 1 60 60 ILE CB C 13 39.001 0.140 . 1 . . 558 . . 60 ILE CB . 26585 1 182 . 1 1 60 60 ILE N N 15 126.133 0.015 . 1 . . 76 . . 60 ILE N . 26585 1 183 . 1 1 61 61 ILE H H 1 8.702 0.000 . 1 . . 240 . . 61 ILE H . 26585 1 184 . 1 1 61 61 ILE CA C 13 57.541 0.123 . 1 . . 548 . . 61 ILE CA . 26585 1 185 . 1 1 61 61 ILE CB C 13 36.918 0.006 . 1 . . 547 . . 61 ILE CB . 26585 1 186 . 1 1 61 61 ILE N N 15 127.214 0.005 . 1 . . 241 . . 61 ILE N . 26585 1 187 . 1 1 62 62 LEU H H 1 8.053 0.001 . 1 . . 13 . . 62 LEU H . 26585 1 188 . 1 1 62 62 LEU CA C 13 53.897 0.034 . 1 . . 370 . . 62 LEU CA . 26585 1 189 . 1 1 62 62 LEU CB C 13 42.780 0.035 . 1 . . 369 . . 62 LEU CB . 26585 1 190 . 1 1 62 62 LEU N N 15 125.558 0.002 . 1 . . 14 . . 62 LEU N . 26585 1 191 . 1 1 63 63 SER H H 1 8.504 0.001 . 1 . . 303 . . 63 SER H . 26585 1 192 . 1 1 63 63 SER CA C 13 58.958 0.113 . 1 . . 492 . . 63 SER CA . 26585 1 193 . 1 1 63 63 SER CB C 13 64.499 0.034 . 1 . . 493 . . 63 SER CB . 26585 1 194 . 1 1 63 63 SER N N 15 114.842 0.009 . 1 . . 304 . . 63 SER N . 26585 1 195 . 1 1 64 64 SER H H 1 10.030 0.001 . 1 . . 287 . . 64 SER H . 26585 1 196 . 1 1 64 64 SER CA C 13 60.547 0.164 . 1 . . 527 . . 64 SER CA . 26585 1 197 . 1 1 64 64 SER CB C 13 63.894 0.066 . 1 . . 528 . . 64 SER CB . 26585 1 198 . 1 1 64 64 SER N N 15 122.738 0.002 . 1 . . 288 . . 64 SER N . 26585 1 199 . 1 1 65 65 GLN H H 1 8.460 0.001 . 1 . . 61 . . 65 GLN H . 26585 1 200 . 1 1 65 65 GLN N N 15 123.049 0.001 . 1 . . 62 . . 65 GLN N . 26585 1 201 . 1 1 67 67 GLY H H 1 7.900 0.001 . 1 . . 274 . . 67 GLY H . 26585 1 202 . 1 1 67 67 GLY CA C 13 42.540 0.122 . 1 . . 324 . . 67 GLY CA . 26585 1 203 . 1 1 67 67 GLY N N 15 109.389 0.004 . 1 . . 275 . . 67 GLY N . 26585 1 204 . 1 1 68 68 THR H H 1 5.633 0.001 . 1 . . 118 . . 68 THR H . 26585 1 205 . 1 1 68 68 THR CA C 13 60.061 0.164 . 1 . . 431 . . 68 THR CA . 26585 1 206 . 1 1 68 68 THR CB C 13 69.097 0.037 . 1 . . 432 . . 68 THR CB . 26585 1 207 . 1 1 68 68 THR N N 15 105.975 0.003 . 1 . . 119 . . 68 THR N . 26585 1 208 . 1 1 69 69 ASP H H 1 7.248 0.001 . 1 . . 25 . . 69 ASP H . 26585 1 209 . 1 1 69 69 ASP CA C 13 55.169 0.041 . 1 . . 364 . . 69 ASP CA . 26585 1 210 . 1 1 69 69 ASP CB C 13 44.177 0.079 . 1 . . 561 . . 69 ASP CB . 26585 1 211 . 1 1 69 69 ASP N N 15 120.179 0.006 . 1 . . 26 . . 69 ASP N . 26585 1 212 . 1 1 70 70 ASP H H 1 8.838 0.000 . 1 . . 29 . . 70 ASP H . 26585 1 213 . 1 1 70 70 ASP CB C 13 40.228 0.110 . 1 . . 363 . . 70 ASP CB . 26585 1 214 . 1 1 70 70 ASP N N 15 126.976 0.005 . 1 . . 30 . . 70 ASP N . 26585 1 215 . 1 1 71 71 ARG H H 1 8.790 0.000 . 1 . . 194 . . 71 ARG H . 26585 1 216 . 1 1 71 71 ARG CA C 13 57.381 0.034 . 1 . . 319 . . 71 ARG CA . 26585 1 217 . 1 1 71 71 ARG CB C 13 31.725 0.052 . 1 . . 318 . . 71 ARG CB . 26585 1 218 . 1 1 71 71 ARG N N 15 118.235 0.003 . 1 . . 195 . . 71 ARG N . 26585 1 219 . 1 1 72 72 VAL H H 1 7.107 0.001 . 1 . . 53 . . 72 VAL H . 26585 1 220 . 1 1 72 72 VAL CA C 13 58.081 0.090 . 1 . . 399 . . 72 VAL CA . 26585 1 221 . 1 1 72 72 VAL CB C 13 33.340 0.011 . 1 . . 398 . . 72 VAL CB . 26585 1 222 . 1 1 72 72 VAL N N 15 108.328 0.006 . 1 . . 54 . . 72 VAL N . 26585 1 223 . 1 1 73 73 THR H H 1 7.918 0.001 . 1 . . 77 . . 73 THR H . 26585 1 224 . 1 1 73 73 THR CA C 13 62.789 0.007 . 1 . . 581 . . 73 THR CA . 26585 1 225 . 1 1 73 73 THR CB C 13 70.358 0.037 . 1 . . 582 . . 73 THR CB . 26585 1 226 . 1 1 73 73 THR N N 15 117.339 0.003 . 1 . . 78 . . 73 THR N . 26585 1 227 . 1 1 74 74 TRP H H 1 8.715 0.001 . 1 . . 206 . . 74 TRP H . 26585 1 228 . 1 1 74 74 TRP CA C 13 56.241 0.060 . 1 . . 360 . . 74 TRP CA . 26585 1 229 . 1 1 74 74 TRP CB C 13 28.775 0.053 . 1 . . 359 . . 74 TRP CB . 26585 1 230 . 1 1 74 74 TRP N N 15 128.898 0.015 . 1 . . 207 . . 74 TRP N . 26585 1 231 . 1 1 75 75 VAL H H 1 9.014 0.001 . 1 . . 7 . . 75 VAL H . 26585 1 232 . 1 1 75 75 VAL CA C 13 58.578 0.011 . 1 . . 384 . . 75 VAL CA . 26585 1 233 . 1 1 75 75 VAL CB C 13 35.709 0.032 . 1 . . 383 . . 75 VAL CB . 26585 1 234 . 1 1 75 75 VAL N N 15 116.535 0.005 . 1 . . 8 . . 75 VAL N . 26585 1 235 . 1 1 76 76 LYS H H 1 8.103 0.001 . 1 . . 11 . . 76 LYS H . 26585 1 236 . 1 1 76 76 LYS CA C 13 55.544 0.031 . 1 . . 327 . . 76 LYS CA . 26585 1 237 . 1 1 76 76 LYS CB C 13 34.068 0.044 . 1 . . 328 . . 76 LYS CB . 26585 1 238 . 1 1 76 76 LYS N N 15 115.673 0.008 . 1 . . 12 . . 76 LYS N . 26585 1 239 . 1 1 77 77 SER H H 1 7.039 0.003 . 1 . . 69 . . 77 SER H . 26585 1 240 . 1 1 77 77 SER CA C 13 56.824 0.004 . 1 . . 516 . . 77 SER CA . 26585 1 241 . 1 1 77 77 SER CB C 13 66.190 0.004 . 1 . . 517 . . 77 SER CB . 26585 1 242 . 1 1 77 77 SER N N 15 108.704 0.007 . 1 . . 70 . . 77 SER N . 26585 1 243 . 1 1 78 78 VAL H H 1 8.792 0.000 . 1 . . 140 . . 78 VAL H . 26585 1 244 . 1 1 78 78 VAL CA C 13 67.234 0.087 . 1 . . 372 . . 78 VAL CA . 26585 1 245 . 1 1 78 78 VAL CB C 13 31.564 0.022 . 1 . . 371 . . 78 VAL CB . 26585 1 246 . 1 1 78 78 VAL N N 15 122.789 0.000 . 1 . . 141 . . 78 VAL N . 26585 1 247 . 1 1 79 79 ASP H H 1 8.436 0.003 . 1 . . 126 . . 79 ASP H . 26585 1 248 . 1 1 79 79 ASP CA C 13 57.830 0.032 . 1 . . 453 . . 79 ASP CA . 26585 1 249 . 1 1 79 79 ASP CB C 13 39.727 0.057 . 1 . . 452 . . 79 ASP CB . 26585 1 250 . 1 1 79 79 ASP N N 15 118.224 0.004 . 1 . . 127 . . 79 ASP N . 26585 1 251 . 1 1 80 80 GLU H H 1 7.840 0.000 . 1 . . 278 . . 80 GLU H . 26585 1 252 . 1 1 80 80 GLU CA C 13 59.157 0.066 . 1 . . 608 . . 80 GLU CA . 26585 1 253 . 1 1 80 80 GLU CB C 13 30.677 0.059 . 1 . . 607 . . 80 GLU CB . 26585 1 254 . 1 1 80 80 GLU N N 15 120.702 0.019 . 1 . . 279 . . 80 GLU N . 26585 1 255 . 1 1 81 81 ALA H H 1 8.078 0.000 . 1 . . 293 . . 81 ALA H . 26585 1 256 . 1 1 81 81 ALA CA C 13 55.622 0.005 . 1 . . 402 . . 81 ALA CA . 26585 1 257 . 1 1 81 81 ALA CB C 13 17.975 0.002 . 1 . . 403 . . 81 ALA CB . 26585 1 258 . 1 1 81 81 ALA N N 15 122.958 0.007 . 1 . . 294 . . 81 ALA N . 26585 1 259 . 1 1 82 82 ILE H H 1 7.865 0.000 . 1 . . 166 . . 82 ILE H . 26585 1 260 . 1 1 82 82 ILE CA C 13 65.567 0.028 . 1 . . 538 . . 82 ILE CA . 26585 1 261 . 1 1 82 82 ILE CB C 13 38.525 0.077 . 1 . . 537 . . 82 ILE CB . 26585 1 262 . 1 1 82 82 ILE N N 15 116.117 0.002 . 1 . . 167 . . 82 ILE N . 26585 1 263 . 1 1 83 83 ALA H H 1 8.001 0.001 . 1 . . 299 . . 83 ALA H . 26585 1 264 . 1 1 83 83 ALA CA C 13 55.074 0.048 . 1 . . 457 . . 83 ALA CA . 26585 1 265 . 1 1 83 83 ALA CB C 13 17.576 0.012 . 1 . . 458 . . 83 ALA CB . 26585 1 266 . 1 1 83 83 ALA N N 15 123.851 0.015 . 1 . . 300 . . 83 ALA N . 26585 1 267 . 1 1 84 84 ALA H H 1 7.909 0.002 . 1 . . 295 . . 84 ALA H . 26585 1 268 . 1 1 84 84 ALA CA C 13 53.882 0.005 . 1 . . 331 . . 84 ALA CA . 26585 1 269 . 1 1 84 84 ALA CB C 13 18.099 0.018 . 1 . . 332 . . 84 ALA CB . 26585 1 270 . 1 1 84 84 ALA N N 15 119.421 0.004 . 1 . . 296 . . 84 ALA N . 26585 1 271 . 1 1 85 85 CYS H H 1 7.222 0.000 . 1 . . 180 . . 85 CYS H . 26585 1 272 . 1 1 85 85 CYS CA C 13 62.076 0.014 . 1 . . 317 . . 85 CYS CA . 26585 1 273 . 1 1 85 85 CYS CB C 13 27.608 0.021 . 1 . . 316 . . 85 CYS CB . 26585 1 274 . 1 1 85 85 CYS N N 15 114.341 0.000 . 1 . . 181 . . 85 CYS N . 26585 1 275 . 1 1 86 86 GLY H H 1 7.109 0.001 . 1 . . 234 . . 86 GLY H . 26585 1 276 . 1 1 86 86 GLY CA C 13 45.011 0.040 . 1 . . 476 . . 86 GLY CA . 26585 1 277 . 1 1 86 86 GLY N N 15 103.115 0.001 . 1 . . 235 . . 86 GLY N . 26585 1 278 . 1 1 87 87 ASP H H 1 8.471 0.002 . 1 . . 39 . . 87 ASP H . 26585 1 279 . 1 1 87 87 ASP CA C 13 53.402 0.060 . 1 . . 416 . . 87 ASP CA . 26585 1 280 . 1 1 87 87 ASP CB C 13 39.356 0.049 . 1 . . 415 . . 87 ASP CB . 26585 1 281 . 1 1 87 87 ASP N N 15 122.155 0.003 . 1 . . 40 . . 87 ASP N . 26585 1 282 . 1 1 88 88 VAL H H 1 7.129 0.001 . 1 . . 35 . . 88 VAL H . 26585 1 283 . 1 1 88 88 VAL N N 15 114.818 0.008 . 1 . . 36 . . 88 VAL N . 26585 1 284 . 1 1 90 90 GLU H H 1 7.545 0.000 . 1 . . 262 . . 90 GLU H . 26585 1 285 . 1 1 90 90 GLU CA C 13 55.661 0.006 . 1 . . 584 . . 90 GLU CA . 26585 1 286 . 1 1 90 90 GLU CB C 13 32.780 0.009 . 1 . . 583 . . 90 GLU CB . 26585 1 287 . 1 1 90 90 GLU N N 15 116.545 0.001 . 1 . . 263 . . 90 GLU N . 26585 1 288 . 1 1 91 91 ILE H H 1 8.671 0.002 . 1 . . 19 . . 91 ILE H . 26585 1 289 . 1 1 91 91 ILE CA C 13 60.965 0.020 . 1 . . 445 . . 91 ILE CA . 26585 1 290 . 1 1 91 91 ILE CB C 13 41.473 0.055 . 1 . . 444 . . 91 ILE CB . 26585 1 291 . 1 1 91 91 ILE N N 15 130.176 0.009 . 1 . . 20 . . 91 ILE N . 26585 1 292 . 1 1 92 92 MET H H 1 7.760 0.001 . 1 . . 216 . . 92 MET H . 26585 1 293 . 1 1 92 92 MET CA C 13 51.542 0.004 . 1 . . 508 . . 92 MET CA . 26585 1 294 . 1 1 92 92 MET CB C 13 29.846 0.013 . 1 . . 509 . . 92 MET CB . 26585 1 295 . 1 1 92 92 MET N N 15 121.564 0.001 . 1 . . 217 . . 92 MET N . 26585 1 296 . 1 1 93 93 VAL H H 1 9.116 0.000 . 1 . . 97 . . 93 VAL H . 26585 1 297 . 1 1 93 93 VAL CA C 13 61.716 0.042 . 1 . . 373 . . 93 VAL CA . 26585 1 298 . 1 1 93 93 VAL CB C 13 31.077 0.014 . 1 . . 374 . . 93 VAL CB . 26585 1 299 . 1 1 93 93 VAL N N 15 125.202 0.008 . 1 . . 98 . . 93 VAL N . 26585 1 300 . 1 1 94 94 ILE H H 1 8.382 0.001 . 1 . . 254 . . 94 ILE H . 26585 1 301 . 1 1 94 94 ILE CA C 13 60.899 0.008 . 1 . . 322 . . 94 ILE CA . 26585 1 302 . 1 1 94 94 ILE CB C 13 37.592 0.014 . 1 . . 323 . . 94 ILE CB . 26585 1 303 . 1 1 94 94 ILE N N 15 118.361 0.008 . 1 . . 255 . . 94 ILE N . 26585 1 304 . 1 1 95 95 GLY H H 1 5.893 0.000 . 1 . . 170 . . 95 GLY H . 26585 1 305 . 1 1 95 95 GLY CA C 13 41.507 0.067 . 1 . . 606 . . 95 GLY CA . 26585 1 306 . 1 1 95 95 GLY N N 15 102.885 0.012 . 1 . . 171 . . 95 GLY N . 26585 1 307 . 1 1 96 96 GLY H H 1 7.525 0.001 . 1 . . 184 . . 96 GLY H . 26585 1 308 . 1 1 96 96 GLY CA C 13 46.348 0.024 . 1 . . 313 . . 96 GLY CA . 26585 1 309 . 1 1 96 96 GLY N N 15 112.532 0.004 . 1 . . 185 . . 96 GLY N . 26585 1 310 . 1 1 97 97 GLY H H 1 7.256 0.000 . 1 . . 107 . . 97 GLY H . 26585 1 311 . 1 1 97 97 GLY CA C 13 49.368 0.082 . 1 . . 494 . . 97 GLY CA . 26585 1 312 . 1 1 97 97 GLY N N 15 108.447 0.005 . 1 . . 108 . . 97 GLY N . 26585 1 313 . 1 1 98 98 ARG H H 1 9.722 0.001 . 1 . . 291 . . 98 ARG H . 26585 1 314 . 1 1 98 98 ARG CA C 13 58.108 0.057 . 1 . . 434 . . 98 ARG CA . 26585 1 315 . 1 1 98 98 ARG CB C 13 29.460 0.076 . 1 . . 433 . . 98 ARG CB . 26585 1 316 . 1 1 98 98 ARG N N 15 123.668 0.001 . 1 . . 292 . . 98 ARG N . 26585 1 317 . 1 1 99 99 VAL H H 1 7.323 0.002 . 1 . . 242 . . 99 VAL H . 26585 1 318 . 1 1 99 99 VAL CA C 13 68.471 0.033 . 1 . . 351 . . 99 VAL CA . 26585 1 319 . 1 1 99 99 VAL CB C 13 31.281 0.143 . 1 . . 352 . . 99 VAL CB . 26585 1 320 . 1 1 99 99 VAL N N 15 123.008 0.003 . 1 . . 243 . . 99 VAL N . 26585 1 321 . 1 1 100 100 TYR H H 1 9.462 0.001 . 1 . . 45 . . 100 TYR H . 26585 1 322 . 1 1 100 100 TYR CA C 13 60.380 0.032 . 1 . . 396 . . 100 TYR CA . 26585 1 323 . 1 1 100 100 TYR CB C 13 37.704 0.037 . 1 . . 397 . . 100 TYR CB . 26585 1 324 . 1 1 100 100 TYR N N 15 120.295 0.014 . 1 . . 46 . . 100 TYR N . 26585 1 325 . 1 1 101 101 GLU H H 1 8.015 0.001 . 1 . . 160 . . 101 GLU H . 26585 1 326 . 1 1 101 101 GLU CB C 13 29.381 0.103 . 1 . . 329 . . 101 GLU CB . 26585 1 327 . 1 1 101 101 GLU N N 15 115.978 0.004 . 1 . . 161 . . 101 GLU N . 26585 1 328 . 1 1 102 102 GLN H H 1 7.115 0.001 . 1 . . 168 . . 102 GLN H . 26585 1 329 . 1 1 102 102 GLN CA C 13 57.958 0.003 . 1 . . 343 . . 102 GLN CA . 26585 1 330 . 1 1 102 102 GLN CB C 13 32.890 0.021 . 1 . . 344 . . 102 GLN CB . 26585 1 331 . 1 1 102 102 GLN N N 15 114.142 0.004 . 1 . . 169 . . 102 GLN N . 26585 1 332 . 1 1 103 103 PHE H H 1 8.006 0.001 . 1 . . 37 . . 103 PHE H . 26585 1 333 . 1 1 103 103 PHE CA C 13 60.374 0.041 . 1 . . 533 . . 103 PHE CA . 26585 1 334 . 1 1 103 103 PHE CB C 13 41.539 0.000 . 1 . . 532 . . 103 PHE CB . 26585 1 335 . 1 1 103 103 PHE N N 15 113.632 0.006 . 1 . . 38 . . 103 PHE N . 26585 1 336 . 1 1 104 104 LEU H H 1 8.370 0.001 . 1 . . 192 . . 104 LEU H . 26585 1 337 . 1 1 104 104 LEU N N 15 123.362 0.007 . 1 . . 193 . . 104 LEU N . 26585 1 338 . 1 1 106 106 LYS H H 1 7.265 0.001 . 1 . . 113 . . 106 LYS H . 26585 1 339 . 1 1 106 106 LYS CA C 13 55.457 0.097 . 1 . . 450 . . 106 LYS CA . 26585 1 340 . 1 1 106 106 LYS CB C 13 34.496 0.030 . 1 . . 451 . . 106 LYS CB . 26585 1 341 . 1 1 106 106 LYS N N 15 112.902 0.002 . 1 . . 114 . . 106 LYS N . 26585 1 342 . 1 1 107 107 ALA H H 1 7.834 0.000 . 1 . . 15 . . 107 ALA H . 26585 1 343 . 1 1 107 107 ALA CA C 13 52.432 0.036 . 1 . . 358 . . 107 ALA CA . 26585 1 344 . 1 1 107 107 ALA CB C 13 20.962 0.059 . 1 . . 357 . . 107 ALA CB . 26585 1 345 . 1 1 107 107 ALA N N 15 122.609 0.023 . 1 . . 16 . . 107 ALA N . 26585 1 346 . 1 1 108 108 GLN H H 1 9.134 0.001 . 1 . . 21 . . 108 GLN H . 26585 1 347 . 1 1 108 108 GLN CA C 13 55.621 0.031 . 1 . . 440 . . 108 GLN CA . 26585 1 348 . 1 1 108 108 GLN CB C 13 31.323 0.062 . 1 . . 438 . . 108 GLN CB . 26585 1 349 . 1 1 108 108 GLN N N 15 118.355 0.001 . 1 . . 22 . . 108 GLN N . 26585 1 350 . 1 1 109 109 LYS H H 1 7.621 0.001 . 1 . . 182 . . 109 LYS H . 26585 1 351 . 1 1 109 109 LYS CA C 13 56.147 0.022 . 1 . . 441 . . 109 LYS CA . 26585 1 352 . 1 1 109 109 LYS CB C 13 36.831 0.025 . 1 . . 439 . . 109 LYS CB . 26585 1 353 . 1 1 109 109 LYS N N 15 120.492 0.007 . 1 . . 183 . . 109 LYS N . 26585 1 354 . 1 1 110 110 LEU H H 1 8.822 0.002 . 1 . . 132 . . 110 LEU H . 26585 1 355 . 1 1 110 110 LEU CA C 13 52.778 0.025 . 1 . . 479 . . 110 LEU CA . 26585 1 356 . 1 1 110 110 LEU CB C 13 44.392 0.112 . 1 . . 478 . . 110 LEU CB . 26585 1 357 . 1 1 110 110 LEU N N 15 121.619 0.003 . 1 . . 133 . . 110 LEU N . 26585 1 358 . 1 1 111 111 TYR H H 1 9.204 0.001 . 1 . . 120 . . 111 TYR H . 26585 1 359 . 1 1 111 111 TYR CA C 13 56.235 0.011 . 1 . . 498 . . 111 TYR CA . 26585 1 360 . 1 1 111 111 TYR CB C 13 38.450 0.116 . 1 . . 497 . . 111 TYR CB . 26585 1 361 . 1 1 111 111 TYR N N 15 122.175 0.025 . 1 . . 121 . . 111 TYR N . 26585 1 362 . 1 1 112 112 LEU H H 1 9.555 0.002 . 1 . . 186 . . 112 LEU H . 26585 1 363 . 1 1 112 112 LEU CA C 13 52.693 0.014 . 1 . . 400 . . 112 LEU CA . 26585 1 364 . 1 1 112 112 LEU CB C 13 45.102 0.010 . 1 . . 401 . . 112 LEU CB . 26585 1 365 . 1 1 112 112 LEU N N 15 122.476 0.003 . 1 . . 187 . . 112 LEU N . 26585 1 366 . 1 1 113 113 THR H H 1 7.893 0.002 . 1 . . 71 . . 113 THR H . 26585 1 367 . 1 1 113 113 THR CA C 13 60.332 0.014 . 1 . . 569 . . 113 THR CA . 26585 1 368 . 1 1 113 113 THR CB C 13 68.565 0.015 . 1 . . 568 . . 113 THR CB . 26585 1 369 . 1 1 113 113 THR N N 15 117.821 0.001 . 1 . . 72 . . 113 THR N . 26585 1 370 . 1 1 114 114 HIS H H 1 9.116 0.000 . 1 . . 150 . . 114 HIS H . 26585 1 371 . 1 1 114 114 HIS CA C 13 55.093 0.029 . 1 . . 562 . . 114 HIS CA . 26585 1 372 . 1 1 114 114 HIS CB C 13 31.014 0.023 . 1 . . 563 . . 114 HIS CB . 26585 1 373 . 1 1 114 114 HIS N N 15 126.180 0.002 . 1 . . 151 . . 114 HIS N . 26585 1 374 . 1 1 115 115 ILE H H 1 8.929 0.001 . 1 . . 258 . . 115 ILE H . 26585 1 375 . 1 1 115 115 ILE CA C 13 60.877 0.045 . 1 . . 591 . . 115 ILE CA . 26585 1 376 . 1 1 115 115 ILE CB C 13 39.227 0.040 . 1 . . 590 . . 115 ILE CB . 26585 1 377 . 1 1 115 115 ILE N N 15 126.817 0.005 . 1 . . 259 . . 115 ILE N . 26585 1 378 . 1 1 116 116 ASP H H 1 8.219 0.000 . 1 . . 31 . . 116 ASP H . 26585 1 379 . 1 1 116 116 ASP CA C 13 53.638 0.010 . 1 . . 543 . . 116 ASP CA . 26585 1 380 . 1 1 116 116 ASP CB C 13 38.615 0.002 . 1 . . 544 . . 116 ASP CB . 26585 1 381 . 1 1 116 116 ASP N N 15 129.972 0.010 . 1 . . 32 . . 116 ASP N . 26585 1 382 . 1 1 117 117 ALA H H 1 7.618 0.000 . 1 . . 128 . . 117 ALA H . 26585 1 383 . 1 1 117 117 ALA CA C 13 51.212 0.136 . 1 . . 529 . . 117 ALA CA . 26585 1 384 . 1 1 117 117 ALA CB C 13 20.271 0.101 . 1 . . 530 . . 117 ALA CB . 26585 1 385 . 1 1 117 117 ALA N N 15 124.266 0.000 . 1 . . 129 . . 117 ALA N . 26585 1 386 . 1 1 118 118 GLU H H 1 8.431 0.000 . 1 . . 252 . . 118 GLU H . 26585 1 387 . 1 1 118 118 GLU CA C 13 55.391 0.095 . 1 . . 387 . . 118 GLU CA . 26585 1 388 . 1 1 118 118 GLU CB C 13 29.218 0.027 . 1 . . 388 . . 118 GLU CB . 26585 1 389 . 1 1 118 118 GLU N N 15 123.466 0.006 . 1 . . 253 . . 118 GLU N . 26585 1 390 . 1 1 119 119 VAL H H 1 8.096 0.002 . 1 . . 381 . . 119 VAL H . 26585 1 391 . 1 1 119 119 VAL CA C 13 58.605 0.002 . 1 . . 536 . . 119 VAL CA . 26585 1 392 . 1 1 119 119 VAL CB C 13 35.169 0.026 . 1 . . 535 . . 119 VAL CB . 26585 1 393 . 1 1 119 119 VAL N N 15 119.642 0.005 . 1 . . 382 . . 119 VAL N . 26585 1 394 . 1 1 120 120 GLU H H 1 8.286 0.001 . 1 . . 67 . . 120 GLU H . 26585 1 395 . 1 1 120 120 GLU CA C 13 56.265 0.053 . 1 . . 308 . . 120 GLU CA . 26585 1 396 . 1 1 120 120 GLU CB C 13 29.880 0.047 . 1 . . 307 . . 120 GLU CB . 26585 1 397 . 1 1 120 120 GLU N N 15 124.126 0.020 . 1 . . 68 . . 120 GLU N . 26585 1 398 . 1 1 121 121 GLY H H 1 8.421 0.001 . 1 . . 212 . . 121 GLY H . 26585 1 399 . 1 1 121 121 GLY CA C 13 45.687 0.005 . 1 . . 365 . . 121 GLY CA . 26585 1 400 . 1 1 121 121 GLY N N 15 107.274 0.001 . 1 . . 213 . . 121 GLY N . 26585 1 401 . 1 1 122 122 ASP H H 1 8.713 0.001 . 1 . . 283 . . 122 ASP H . 26585 1 402 . 1 1 122 122 ASP CA C 13 52.156 0.044 . 1 . . 412 . . 122 ASP CA . 26585 1 403 . 1 1 122 122 ASP CB C 13 42.184 0.035 . 1 . . 413 . . 122 ASP CB . 26585 1 404 . 1 1 122 122 ASP N N 15 116.456 0.005 . 1 . . 284 . . 122 ASP N . 26585 1 405 . 1 1 123 123 THR H H 1 7.372 0.003 . 1 . . 247 . . 123 THR H . 26585 1 406 . 1 1 123 123 THR CA C 13 62.648 0.013 . 1 . . 573 . . 123 THR CA . 26585 1 407 . 1 1 123 123 THR CB C 13 72.649 0.001 . 1 . . 574 . . 123 THR CB . 26585 1 408 . 1 1 123 123 THR N N 15 115.588 0.002 . 1 . . 248 . . 123 THR N . 26585 1 409 . 1 1 124 124 HIS H H 1 9.435 0.002 . 1 . . 103 . . 124 HIS H . 26585 1 410 . 1 1 124 124 HIS CA C 13 56.259 0.053 . 1 . . 505 . . 124 HIS CA . 26585 1 411 . 1 1 124 124 HIS N N 15 127.141 0.005 . 1 . . 104 . . 124 HIS N . 26585 1 412 . 1 1 125 125 PHE H H 1 9.191 0.001 . 1 . . 23 . . 125 PHE H . 26585 1 413 . 1 1 125 125 PHE N N 15 125.123 0.003 . 1 . . 24 . . 125 PHE N . 26585 1 414 . 1 1 127 127 ASP H H 1 8.048 0.000 . 1 . . 27 . . 127 ASP H . 26585 1 415 . 1 1 127 127 ASP CB C 13 40.338 0.030 . 1 . . 631 . . 127 ASP CB . 26585 1 416 . 1 1 127 127 ASP N N 15 117.740 0.000 . 1 . . 28 . . 127 ASP N . 26585 1 417 . 1 1 128 128 TYR H H 1 7.397 0.001 . 1 . . 628 . . 128 TYR H . 26585 1 418 . 1 1 128 128 TYR N N 15 119.870 0.002 . 1 . . 629 . . 128 TYR N . 26585 1 419 . 1 1 129 129 GLU H H 1 8.722 0.000 . 1 . . 89 . . 129 GLU H . 26585 1 420 . 1 1 129 129 GLU N N 15 123.610 0.004 . 1 . . 90 . . 129 GLU N . 26585 1 421 . 1 1 131 131 ASP H H 1 9.015 0.000 . 1 . . 301 . . 131 ASP H . 26585 1 422 . 1 1 131 131 ASP CA C 13 56.372 0.044 . 1 . . 642 . . 131 ASP CA . 26585 1 423 . 1 1 131 131 ASP CB C 13 39.847 0.010 . 1 . . 641 . . 131 ASP CB . 26585 1 424 . 1 1 131 131 ASP N N 15 114.864 0.002 . 1 . . 302 . . 131 ASP N . 26585 1 425 . 1 1 132 132 ASP H H 1 8.092 0.002 . 1 . . 639 . . 132 ASP H . 26585 1 426 . 1 1 132 132 ASP CB C 13 41.233 0.001 . 1 . . 443 . . 132 ASP CB . 26585 1 427 . 1 1 132 132 ASP N N 15 118.032 0.008 . 1 . . 640 . . 132 ASP N . 26585 1 428 . 1 1 133 133 TRP H H 1 7.675 0.002 . 1 . . 198 . . 133 TRP H . 26585 1 429 . 1 1 133 133 TRP CA C 13 56.270 0.036 . 1 . . 500 . . 133 TRP CA . 26585 1 430 . 1 1 133 133 TRP CB C 13 33.975 0.040 . 1 . . 499 . . 133 TRP CB . 26585 1 431 . 1 1 133 133 TRP N N 15 119.916 0.004 . 1 . . 199 . . 133 TRP N . 26585 1 432 . 1 1 134 134 GLU H H 1 9.456 0.000 . 1 . . 41 . . 134 GLU H . 26585 1 433 . 1 1 134 134 GLU CA C 13 54.132 0.003 . 1 . . 487 . . 134 GLU CA . 26585 1 434 . 1 1 134 134 GLU CB C 13 32.273 0.003 . 1 . . 486 . . 134 GLU CB . 26585 1 435 . 1 1 134 134 GLU N N 15 122.968 0.006 . 1 . . 42 . . 134 GLU N . 26585 1 436 . 1 1 135 135 SER H H 1 8.981 0.002 . 1 . . 483 . . 135 SER H . 26585 1 437 . 1 1 135 135 SER CA C 13 58.562 0.036 . 1 . . 481 . . 135 SER CA . 26585 1 438 . 1 1 135 135 SER CB C 13 62.078 0.024 . 1 . . 482 . . 135 SER CB . 26585 1 439 . 1 1 135 135 SER N N 15 121.474 0.001 . 1 . . 484 . . 135 SER N . 26585 1 440 . 1 1 136 136 VAL H H 1 8.892 0.001 . 1 . . 226 . . 136 VAL H . 26585 1 441 . 1 1 136 136 VAL CA C 13 61.019 0.091 . 1 . . 542 . . 136 VAL CA . 26585 1 442 . 1 1 136 136 VAL CB C 13 32.197 0.000 . 1 . . 541 . . 136 VAL CB . 26585 1 443 . 1 1 136 136 VAL N N 15 121.876 0.008 . 1 . . 227 . . 136 VAL N . 26585 1 444 . 1 1 137 137 PHE H H 1 7.762 0.000 . 1 . . 59 . . 137 PHE H . 26585 1 445 . 1 1 137 137 PHE CA C 13 58.432 0.085 . 1 . . 436 . . 137 PHE CA . 26585 1 446 . 1 1 137 137 PHE CB C 13 42.731 0.013 . 1 . . 435 . . 137 PHE CB . 26585 1 447 . 1 1 137 137 PHE N N 15 123.796 0.049 . 1 . . 60 . . 137 PHE N . 26585 1 448 . 1 1 138 138 SER H H 1 7.487 0.001 . 1 . . 1 . . 138 SER H . 26585 1 449 . 1 1 138 138 SER CA C 13 56.819 0.015 . 1 . . 555 . . 138 SER CA . 26585 1 450 . 1 1 138 138 SER CB C 13 64.430 0.001 . 1 . . 556 . . 138 SER CB . 26585 1 451 . 1 1 138 138 SER N N 15 119.599 0.005 . 1 . . 2 . . 138 SER N . 26585 1 452 . 1 1 139 139 GLU H H 1 8.579 0.002 . 1 . . 65 . . 139 GLU H . 26585 1 453 . 1 1 139 139 GLU CA C 13 56.194 0.031 . 1 . . 586 . . 139 GLU CA . 26585 1 454 . 1 1 139 139 GLU CB C 13 34.805 0.019 . 1 . . 585 . . 139 GLU CB . 26585 1 455 . 1 1 139 139 GLU N N 15 125.953 0.002 . 1 . . 66 . . 139 GLU N . 26585 1 456 . 1 1 140 140 PHE H H 1 8.574 0.002 . 1 . . 222 . . 140 PHE H . 26585 1 457 . 1 1 140 140 PHE CA C 13 58.606 0.020 . 1 . . 600 . . 140 PHE CA . 26585 1 458 . 1 1 140 140 PHE CB C 13 40.414 0.031 . 1 . . 601 . . 140 PHE CB . 26585 1 459 . 1 1 140 140 PHE N N 15 128.910 0.005 . 1 . . 223 . . 140 PHE N . 26585 1 460 . 1 1 141 141 HIS H H 1 8.059 0.000 . 1 . . 598 . . 141 HIS H . 26585 1 461 . 1 1 141 141 HIS CA C 13 53.945 0.003 . 1 . . 460 . . 141 HIS CA . 26585 1 462 . 1 1 141 141 HIS CB C 13 31.621 0.001 . 1 . . 459 . . 141 HIS CB . 26585 1 463 . 1 1 141 141 HIS N N 15 122.955 0.005 . 1 . . 599 . . 141 HIS N . 26585 1 464 . 1 1 142 142 ASP H H 1 8.001 0.001 . 1 . . 51 . . 142 ASP H . 26585 1 465 . 1 1 142 142 ASP CA C 13 53.301 0.002 . 1 . . 461 . . 142 ASP CA . 26585 1 466 . 1 1 142 142 ASP CB C 13 42.172 0.009 . 1 . . 462 . . 142 ASP CB . 26585 1 467 . 1 1 142 142 ASP N N 15 120.448 0.003 . 1 . . 52 . . 142 ASP N . 26585 1 468 . 1 1 143 143 ALA H H 1 8.029 0.001 . 1 . . 276 . . 143 ALA H . 26585 1 469 . 1 1 143 143 ALA CA C 13 52.709 0.009 . 1 . . 596 . . 143 ALA CA . 26585 1 470 . 1 1 143 143 ALA CB C 13 18.716 0.003 . 1 . . 485 . . 143 ALA CB . 26585 1 471 . 1 1 143 143 ALA N N 15 122.159 0.005 . 1 . . 277 . . 143 ALA N . 26585 1 472 . 1 1 144 144 ASP H H 1 8.976 0.000 . 1 . . 250 . . 144 ASP H . 26585 1 473 . 1 1 144 144 ASP CB C 13 41.596 0.014 . 1 . . 597 . . 144 ASP CB . 26585 1 474 . 1 1 144 144 ASP N N 15 121.313 0.001 . 1 . . 251 . . 144 ASP N . 26585 1 475 . 1 1 145 145 ALA H H 1 8.095 0.000 . 1 . . 162 . . 145 ALA H . 26585 1 476 . 1 1 145 145 ALA CA C 13 54.973 0.022 . 1 . . 340 . . 145 ALA CA . 26585 1 477 . 1 1 145 145 ALA CB C 13 18.097 0.005 . 1 . . 339 . . 145 ALA CB . 26585 1 478 . 1 1 145 145 ALA N N 15 117.999 0.002 . 1 . . 163 . . 145 ALA N . 26585 1 479 . 1 1 146 146 GLN H H 1 7.797 0.001 . 1 . . 156 . . 146 GLN H . 26585 1 480 . 1 1 146 146 GLN CA C 13 56.798 0.001 . 1 . . 385 . . 146 GLN CA . 26585 1 481 . 1 1 146 146 GLN CB C 13 30.838 0.098 . 1 . . 386 . . 146 GLN CB . 26585 1 482 . 1 1 146 146 GLN N N 15 113.134 0.001 . 1 . . 157 . . 146 GLN N . 26585 1 483 . 1 1 147 147 ASN H H 1 8.063 0.000 . 1 . . 73 . . 147 ASN H . 26585 1 484 . 1 1 147 147 ASN CA C 13 52.645 0.065 . 1 . . 594 . . 147 ASN CA . 26585 1 485 . 1 1 147 147 ASN CB C 13 40.945 0.006 . 1 . . 595 . . 147 ASN CB . 26585 1 486 . 1 1 147 147 ASN N N 15 119.635 0.007 . 1 . . 74 . . 147 ASN N . 26585 1 487 . 1 1 148 148 SER H H 1 8.809 0.002 . 1 . . 204 . . 148 SER H . 26585 1 488 . 1 1 148 148 SER CA C 13 60.877 0.013 . 1 . . 423 . . 148 SER CA . 26585 1 489 . 1 1 148 148 SER CB C 13 63.255 0.019 . 1 . . 424 . . 148 SER CB . 26585 1 490 . 1 1 148 148 SER N N 15 117.037 0.030 . 1 . . 205 . . 148 SER N . 26585 1 491 . 1 1 149 149 HIS H H 1 6.742 0.003 . 1 . . 5 . . 149 HIS H . 26585 1 492 . 1 1 149 149 HIS CA C 13 53.324 0.007 . 1 . . 347 . . 149 HIS CA . 26585 1 493 . 1 1 149 149 HIS CB C 13 33.910 0.002 . 1 . . 348 . . 149 HIS CB . 26585 1 494 . 1 1 149 149 HIS N N 15 117.219 0.052 . 1 . . 6 . . 149 HIS N . 26585 1 495 . 1 1 150 150 SER H H 1 8.538 0.002 . 1 . . 148 . . 150 SER H . 26585 1 496 . 1 1 150 150 SER CA C 13 58.533 0.022 . 1 . . 406 . . 150 SER CA . 26585 1 497 . 1 1 150 150 SER CB C 13 63.864 0.006 . 1 . . 407 . . 150 SER CB . 26585 1 498 . 1 1 150 150 SER N N 15 113.993 0.010 . 1 . . 149 . . 150 SER N . 26585 1 499 . 1 1 151 151 TYR H H 1 7.500 0.001 . 1 . . 266 . . 151 TYR H . 26585 1 500 . 1 1 151 151 TYR CA C 13 55.046 0.005 . 1 . . 589 . . 151 TYR CA . 26585 1 501 . 1 1 151 151 TYR CB C 13 39.223 0.007 . 1 . . 463 . . 151 TYR CB . 26585 1 502 . 1 1 151 151 TYR N N 15 114.676 0.001 . 1 . . 267 . . 151 TYR N . 26585 1 503 . 1 1 152 152 CYS H H 1 8.144 0.001 . 1 . . 93 . . 152 CYS H . 26585 1 504 . 1 1 152 152 CYS CB C 13 30.198 0.081 . 1 . . 588 . . 152 CYS CB . 26585 1 505 . 1 1 152 152 CYS N N 15 118.459 0.006 . 1 . . 94 . . 152 CYS N . 26585 1 506 . 1 1 153 153 PHE H H 1 8.197 0.002 . 1 . . 210 . . 153 PHE H . 26585 1 507 . 1 1 153 153 PHE CA C 13 55.542 0.035 . 1 . . 496 . . 153 PHE CA . 26585 1 508 . 1 1 153 153 PHE CB C 13 39.813 0.001 . 1 . . 495 . . 153 PHE CB . 26585 1 509 . 1 1 153 153 PHE N N 15 128.520 0.009 . 1 . . 211 . . 153 PHE N . 26585 1 510 . 1 1 154 154 GLU H H 1 9.673 0.002 . 1 . . 196 . . 154 GLU H . 26585 1 511 . 1 1 154 154 GLU CA C 13 54.530 0.035 . 1 . . 523 . . 154 GLU CA . 26585 1 512 . 1 1 154 154 GLU CB C 13 35.036 0.028 . 1 . . 524 . . 154 GLU CB . 26585 1 513 . 1 1 154 154 GLU N N 15 124.338 0.003 . 1 . . 197 . . 154 GLU N . 26585 1 514 . 1 1 155 155 ILE H H 1 8.501 0.002 . 1 . . 236 . . 155 ILE H . 26585 1 515 . 1 1 155 155 ILE CB C 13 40.440 0.070 . 1 . . 572 . . 155 ILE CB . 26585 1 516 . 1 1 155 155 ILE N N 15 123.714 0.002 . 1 . . 237 . . 155 ILE N . 26585 1 517 . 1 1 156 156 LEU H H 1 9.135 0.000 . 1 . . 570 . . 156 LEU H . 26585 1 518 . 1 1 156 156 LEU CA C 13 53.288 0.008 . 1 . . 355 . . 156 LEU CA . 26585 1 519 . 1 1 156 156 LEU CB C 13 45.663 0.002 . 1 . . 354 . . 156 LEU CB . 26585 1 520 . 1 1 156 156 LEU N N 15 126.060 0.006 . 1 . . 571 . . 156 LEU N . 26585 1 521 . 1 1 157 157 GLU H H 1 9.199 0.001 . 1 . . 285 . . 157 GLU H . 26585 1 522 . 1 1 157 157 GLU N N 15 119.733 0.008 . 1 . . 286 . . 157 GLU N . 26585 1 523 . 1 1 158 158 ARG H H 1 8.147 0.002 . 1 . . 178 . . 158 ARG H . 26585 1 524 . 1 1 158 158 ARG CA C 13 57.392 0.025 . 1 . . 552 . . 158 ARG CA . 26585 1 525 . 1 1 158 158 ARG CB C 13 30.446 0.048 . 1 . . 549 . . 158 ARG CB . 26585 1 526 . 1 1 158 158 ARG N N 15 127.165 0.017 . 1 . . 179 . . 158 ARG N . 26585 1 527 . 1 1 159 159 ARG H H 1 7.860 0.000 . 1 . . 91 . . 159 ARG H . 26585 1 528 . 1 1 159 159 ARG N N 15 131.619 0.003 . 1 . . 92 . . 159 ARG N . 26585 1 stop_ save_