data_26583 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26583 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:TETRAHYDROFOLATE:NADP+ 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. . . 26583 2 Jane Dyson . H. . . 26583 3 Robyn Stanfield . L. . . 26583 4 Bryn Fenwick . R. . . 26583 5 David Oyen . . . . 26583 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' . 26583 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26583 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 239 26583 '15N chemical shifts' 146 26583 '1H chemical shifts' 146 26583 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 . 26583 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26584 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE:NADP+ complex' 26583 BMRB 26585 'Backbone 1H, 13C and 15N chemical shift assignments for the binary L28F ecDHFR:NADPH complex' 26583 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26583 _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. . . . 26583 1 2 'R Bryn' Fenwick R. B. . . 26583 1 3 Phillip Aoto P. C. . . 26583 1 4 Robyn Stanfield R. L. . . 26583 1 5 Ian Wilson I. A. . . 26583 1 6 'H Jane' Dyson H. J. . . 26583 1 7 Peter Wright P. E. . . 26583 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26583 _Assembly.ID 1 _Assembly.Name 'dihydrofolate reductase mutation (L28F)' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _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 . . . 26583 1 2 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' 2 $entity_NAP B . no native no no . . . 26583 1 3 (6S)-5,6,7,8-TETRAHYDROFOLATE 3 $entity_THG C . no native no no . . . 26583 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrofolate_reductase _Entity.Sf_category entity _Entity.Sf_framecode dihydrofolate_reductase _Entity.Entry_ID 26583 _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 . 26583 1 2 . ILE . 26583 1 3 . SER . 26583 1 4 . LEU . 26583 1 5 . ILE . 26583 1 6 . ALA . 26583 1 7 . ALA . 26583 1 8 . LEU . 26583 1 9 . ALA . 26583 1 10 . VAL . 26583 1 11 . ASP . 26583 1 12 . ARG . 26583 1 13 . VAL . 26583 1 14 . ILE . 26583 1 15 . GLY . 26583 1 16 . MET . 26583 1 17 . GLU . 26583 1 18 . ASN . 26583 1 19 . ALA . 26583 1 20 . MET . 26583 1 21 . PRO . 26583 1 22 . TRP . 26583 1 23 . ASN . 26583 1 24 . LEU . 26583 1 25 . PRO . 26583 1 26 . ALA . 26583 1 27 . ASP . 26583 1 28 . PHE . 26583 1 29 . ALA . 26583 1 30 . TRP . 26583 1 31 . PHE . 26583 1 32 . LYS . 26583 1 33 . ARG . 26583 1 34 . ASN . 26583 1 35 . THR . 26583 1 36 . LEU . 26583 1 37 . ASN . 26583 1 38 . LYS . 26583 1 39 . PRO . 26583 1 40 . VAL . 26583 1 41 . ILE . 26583 1 42 . MET . 26583 1 43 . GLY . 26583 1 44 . ARG . 26583 1 45 . HIS . 26583 1 46 . THR . 26583 1 47 . TRP . 26583 1 48 . GLU . 26583 1 49 . SER . 26583 1 50 . ILE . 26583 1 51 . GLY . 26583 1 52 . ARG . 26583 1 53 . PRO . 26583 1 54 . LEU . 26583 1 55 . PRO . 26583 1 56 . GLY . 26583 1 57 . ARG . 26583 1 58 . LYS . 26583 1 59 . ASN . 26583 1 60 . ILE . 26583 1 61 . ILE . 26583 1 62 . LEU . 26583 1 63 . SER . 26583 1 64 . SER . 26583 1 65 . GLN . 26583 1 66 . PRO . 26583 1 67 . GLY . 26583 1 68 . THR . 26583 1 69 . ASP . 26583 1 70 . ASP . 26583 1 71 . ARG . 26583 1 72 . VAL . 26583 1 73 . THR . 26583 1 74 . TRP . 26583 1 75 . VAL . 26583 1 76 . LYS . 26583 1 77 . SER . 26583 1 78 . VAL . 26583 1 79 . ASP . 26583 1 80 . GLU . 26583 1 81 . ALA . 26583 1 82 . ILE . 26583 1 83 . ALA . 26583 1 84 . ALA . 26583 1 85 . CYS . 26583 1 86 . GLY . 26583 1 87 . ASP . 26583 1 88 . VAL . 26583 1 89 . PRO . 26583 1 90 . GLU . 26583 1 91 . ILE . 26583 1 92 . MET . 26583 1 93 . VAL . 26583 1 94 . ILE . 26583 1 95 . GLY . 26583 1 96 . GLY . 26583 1 97 . GLY . 26583 1 98 . ARG . 26583 1 99 . VAL . 26583 1 100 . TYR . 26583 1 101 . GLU . 26583 1 102 . GLN . 26583 1 103 . PHE . 26583 1 104 . LEU . 26583 1 105 . PRO . 26583 1 106 . LYS . 26583 1 107 . ALA . 26583 1 108 . GLN . 26583 1 109 . LYS . 26583 1 110 . LEU . 26583 1 111 . TYR . 26583 1 112 . LEU . 26583 1 113 . THR . 26583 1 114 . HIS . 26583 1 115 . ILE . 26583 1 116 . ASP . 26583 1 117 . ALA . 26583 1 118 . GLU . 26583 1 119 . VAL . 26583 1 120 . GLU . 26583 1 121 . GLY . 26583 1 122 . ASP . 26583 1 123 . THR . 26583 1 124 . HIS . 26583 1 125 . PHE . 26583 1 126 . PRO . 26583 1 127 . ASP . 26583 1 128 . TYR . 26583 1 129 . GLU . 26583 1 130 . PRO . 26583 1 131 . ASP . 26583 1 132 . ASP . 26583 1 133 . TRP . 26583 1 134 . GLU . 26583 1 135 . SER . 26583 1 136 . VAL . 26583 1 137 . PHE . 26583 1 138 . SER . 26583 1 139 . GLU . 26583 1 140 . PHE . 26583 1 141 . HIS . 26583 1 142 . ASP . 26583 1 143 . ALA . 26583 1 144 . ASP . 26583 1 145 . ALA . 26583 1 146 . GLN . 26583 1 147 . ASN . 26583 1 148 . SER . 26583 1 149 . HIS . 26583 1 150 . SER . 26583 1 151 . TYR . 26583 1 152 . CYS . 26583 1 153 . PHE . 26583 1 154 . GLU . 26583 1 155 . ILE . 26583 1 156 . LEU . 26583 1 157 . GLU . 26583 1 158 . ARG . 26583 1 159 . ARG . 26583 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 26583 1 . ILE 2 2 26583 1 . SER 3 3 26583 1 . LEU 4 4 26583 1 . ILE 5 5 26583 1 . ALA 6 6 26583 1 . ALA 7 7 26583 1 . LEU 8 8 26583 1 . ALA 9 9 26583 1 . VAL 10 10 26583 1 . ASP 11 11 26583 1 . ARG 12 12 26583 1 . VAL 13 13 26583 1 . ILE 14 14 26583 1 . GLY 15 15 26583 1 . MET 16 16 26583 1 . GLU 17 17 26583 1 . ASN 18 18 26583 1 . ALA 19 19 26583 1 . MET 20 20 26583 1 . PRO 21 21 26583 1 . TRP 22 22 26583 1 . ASN 23 23 26583 1 . LEU 24 24 26583 1 . PRO 25 25 26583 1 . ALA 26 26 26583 1 . ASP 27 27 26583 1 . PHE 28 28 26583 1 . ALA 29 29 26583 1 . TRP 30 30 26583 1 . PHE 31 31 26583 1 . LYS 32 32 26583 1 . ARG 33 33 26583 1 . ASN 34 34 26583 1 . THR 35 35 26583 1 . LEU 36 36 26583 1 . ASN 37 37 26583 1 . LYS 38 38 26583 1 . PRO 39 39 26583 1 . VAL 40 40 26583 1 . ILE 41 41 26583 1 . MET 42 42 26583 1 . GLY 43 43 26583 1 . ARG 44 44 26583 1 . HIS 45 45 26583 1 . THR 46 46 26583 1 . TRP 47 47 26583 1 . GLU 48 48 26583 1 . SER 49 49 26583 1 . ILE 50 50 26583 1 . GLY 51 51 26583 1 . ARG 52 52 26583 1 . PRO 53 53 26583 1 . LEU 54 54 26583 1 . PRO 55 55 26583 1 . GLY 56 56 26583 1 . ARG 57 57 26583 1 . LYS 58 58 26583 1 . ASN 59 59 26583 1 . ILE 60 60 26583 1 . ILE 61 61 26583 1 . LEU 62 62 26583 1 . SER 63 63 26583 1 . SER 64 64 26583 1 . GLN 65 65 26583 1 . PRO 66 66 26583 1 . GLY 67 67 26583 1 . THR 68 68 26583 1 . ASP 69 69 26583 1 . ASP 70 70 26583 1 . ARG 71 71 26583 1 . VAL 72 72 26583 1 . THR 73 73 26583 1 . TRP 74 74 26583 1 . VAL 75 75 26583 1 . LYS 76 76 26583 1 . SER 77 77 26583 1 . VAL 78 78 26583 1 . ASP 79 79 26583 1 . GLU 80 80 26583 1 . ALA 81 81 26583 1 . ILE 82 82 26583 1 . ALA 83 83 26583 1 . ALA 84 84 26583 1 . CYS 85 85 26583 1 . GLY 86 86 26583 1 . ASP 87 87 26583 1 . VAL 88 88 26583 1 . PRO 89 89 26583 1 . GLU 90 90 26583 1 . ILE 91 91 26583 1 . MET 92 92 26583 1 . VAL 93 93 26583 1 . ILE 94 94 26583 1 . GLY 95 95 26583 1 . GLY 96 96 26583 1 . GLY 97 97 26583 1 . ARG 98 98 26583 1 . VAL 99 99 26583 1 . TYR 100 100 26583 1 . GLU 101 101 26583 1 . GLN 102 102 26583 1 . PHE 103 103 26583 1 . LEU 104 104 26583 1 . PRO 105 105 26583 1 . LYS 106 106 26583 1 . ALA 107 107 26583 1 . GLN 108 108 26583 1 . LYS 109 109 26583 1 . LEU 110 110 26583 1 . TYR 111 111 26583 1 . LEU 112 112 26583 1 . THR 113 113 26583 1 . HIS 114 114 26583 1 . ILE 115 115 26583 1 . ASP 116 116 26583 1 . ALA 117 117 26583 1 . GLU 118 118 26583 1 . VAL 119 119 26583 1 . GLU 120 120 26583 1 . GLY 121 121 26583 1 . ASP 122 122 26583 1 . THR 123 123 26583 1 . HIS 124 124 26583 1 . PHE 125 125 26583 1 . PRO 126 126 26583 1 . ASP 127 127 26583 1 . TYR 128 128 26583 1 . GLU 129 129 26583 1 . PRO 130 130 26583 1 . ASP 131 131 26583 1 . ASP 132 132 26583 1 . TRP 133 133 26583 1 . GLU 134 134 26583 1 . SER 135 135 26583 1 . VAL 136 136 26583 1 . PHE 137 137 26583 1 . SER 138 138 26583 1 . GLU 139 139 26583 1 . PHE 140 140 26583 1 . HIS 141 141 26583 1 . ASP 142 142 26583 1 . ALA 143 143 26583 1 . ASP 144 144 26583 1 . ALA 145 145 26583 1 . GLN 146 146 26583 1 . ASN 147 147 26583 1 . SER 148 148 26583 1 . HIS 149 149 26583 1 . SER 150 150 26583 1 . TYR 151 151 26583 1 . CYS 152 152 26583 1 . PHE 153 153 26583 1 . GLU 154 154 26583 1 . ILE 155 155 26583 1 . LEU 156 156 26583 1 . GLU 157 157 26583 1 . ARG 158 158 26583 1 . ARG 159 159 26583 1 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 26583 _Entity.ID 2 _Entity.BMRB_code NAP _Entity.Name 'NADP 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 NAP _Entity.Nonpolymer_comp_label $chem_comp_NAP _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 743.405 _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 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 26583 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' BMRB 26583 2 NAP 'Three letter code' 26583 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 NAP $chem_comp_NAP 26583 2 stop_ save_ save_entity_THG _Entity.Sf_category entity _Entity.Sf_framecode entity_THG _Entity.Entry_ID 26583 _Entity.ID 3 _Entity.BMRB_code THG _Entity.Name (6S)-5,6,7,8-TETRAHYDROFOLATE _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 THG _Entity.Nonpolymer_comp_label $chem_comp_THG _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 445.429 _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 (6S)-5,6,7,8-TETRAHYDROFOLATE BMRB 26583 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID (6S)-5,6,7,8-TETRAHYDROFOLATE BMRB 26583 3 THG 'Three letter code' 26583 3 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 THG $chem_comp_THG 26583 3 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 26583 _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' . . . . . . . . . . . 26583 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 26583 _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 . . . 26583 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 26583 _Chem_comp.ID NAP _Chem_comp.Provenance PDB _Chem_comp.Name 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NAP _Chem_comp.PDB_code NAP _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 NAP _Chem_comp.Number_atoms_all 76 _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/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/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 "2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE" _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C21 H28 N7 O17 P3' _Chem_comp.Formula_weight 743.405 _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 1D4O _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/C21H28N7O17P3/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/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1 ; InChI InChI 1.03 26583 NAP ; NC(=O)c1ccc[n+](c1)[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 26583 NAP NC(=O)c1ccc[n+](c1)[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 26583 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 26583 NAP c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N SMILES 'OpenEye OEToolkits' 1.5.0 26583 NAP ; c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)OP(=O)(O)O)O)O)O)C(=O)N ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26583 NAP 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-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26583 NAP 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 . . R 0 . . . 1 no no . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 26583 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 26583 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 26583 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 26583 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 26583 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 26583 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 26583 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 26583 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 26583 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 26583 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 26583 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 26583 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 26583 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 26583 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 26583 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 26583 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 26583 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 26583 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 26583 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 26583 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 26583 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 26583 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 26583 NAP PN PN PN NP . P . . N 0 . . . 1 no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 26583 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 26583 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 26583 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 26583 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 26583 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 26583 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 26583 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 26583 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 26583 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 26583 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 26583 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 26583 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 26583 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 26583 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 26583 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 26583 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 26583 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 26583 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 26583 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 26583 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 26583 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 26583 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 26583 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 26583 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 26583 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 26583 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 26583 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 26583 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 26583 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 26583 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 26583 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 26583 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 26583 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 26583 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 26583 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 26583 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 26583 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 26583 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 26583 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 26583 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 26583 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 26583 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 26583 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 26583 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 26583 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 26583 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 26583 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 26583 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 26583 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 26583 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 26583 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 26583 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 26583 NAP 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 . 26583 NAP 2 . SING PA O2A no N 2 . 26583 NAP 3 . SING PA O5B no N 3 . 26583 NAP 4 . SING PA O3 no N 4 . 26583 NAP 5 . SING O2A HOA2 no N 5 . 26583 NAP 6 . SING O5B C5B no N 6 . 26583 NAP 7 . SING C5B C4B no N 7 . 26583 NAP 8 . SING C5B H51A no N 8 . 26583 NAP 9 . SING C5B H52A no N 9 . 26583 NAP 10 . SING C4B O4B no N 10 . 26583 NAP 11 . SING C4B C3B no N 11 . 26583 NAP 12 . SING C4B H4B no N 12 . 26583 NAP 13 . SING O4B C1B no N 13 . 26583 NAP 14 . SING C3B O3B no N 14 . 26583 NAP 15 . SING C3B C2B no N 15 . 26583 NAP 16 . SING C3B H3B no N 16 . 26583 NAP 17 . SING O3B HO3A no N 17 . 26583 NAP 18 . SING C2B O2B no N 18 . 26583 NAP 19 . SING C2B C1B no N 19 . 26583 NAP 20 . SING C2B H2B no N 20 . 26583 NAP 21 . SING O2B P2B no N 21 . 26583 NAP 22 . SING C1B N9A no N 22 . 26583 NAP 23 . SING C1B H1B no N 23 . 26583 NAP 24 . SING N9A C8A yes N 24 . 26583 NAP 25 . SING N9A C4A yes N 25 . 26583 NAP 26 . DOUB C8A N7A yes N 26 . 26583 NAP 27 . SING C8A H8A no N 27 . 26583 NAP 28 . SING N7A C5A yes N 28 . 26583 NAP 29 . SING C5A C6A yes N 29 . 26583 NAP 30 . DOUB C5A C4A yes N 30 . 26583 NAP 31 . SING C6A N6A no N 31 . 26583 NAP 32 . DOUB C6A N1A yes N 32 . 26583 NAP 33 . SING N6A H61A no N 33 . 26583 NAP 34 . SING N6A H62A no N 34 . 26583 NAP 35 . SING N1A C2A yes N 35 . 26583 NAP 36 . DOUB C2A N3A yes N 36 . 26583 NAP 37 . SING C2A H2A no N 37 . 26583 NAP 38 . SING N3A C4A yes N 38 . 26583 NAP 39 . SING O3 PN no N 39 . 26583 NAP 40 . DOUB PN O1N no N 40 . 26583 NAP 41 . SING PN O2N no N 41 . 26583 NAP 42 . SING PN O5D no N 42 . 26583 NAP 43 . SING O5D C5D no N 43 . 26583 NAP 44 . SING C5D C4D no N 44 . 26583 NAP 45 . SING C5D H51N no N 45 . 26583 NAP 46 . SING C5D H52N no N 46 . 26583 NAP 47 . SING C4D O4D no N 47 . 26583 NAP 48 . SING C4D C3D no N 48 . 26583 NAP 49 . SING C4D H4D no N 49 . 26583 NAP 50 . SING O4D C1D no N 50 . 26583 NAP 51 . SING C3D O3D no N 51 . 26583 NAP 52 . SING C3D C2D no N 52 . 26583 NAP 53 . SING C3D H3D no N 53 . 26583 NAP 54 . SING O3D HO3N no N 54 . 26583 NAP 55 . SING C2D O2D no N 55 . 26583 NAP 56 . SING C2D C1D no N 56 . 26583 NAP 57 . SING C2D H2D no N 57 . 26583 NAP 58 . SING O2D HO2N no N 58 . 26583 NAP 59 . SING C1D N1N no N 59 . 26583 NAP 60 . SING C1D H1D no N 60 . 26583 NAP 61 . SING N1N C2N yes N 61 . 26583 NAP 62 . DOUB N1N C6N yes N 62 . 26583 NAP 63 . DOUB C2N C3N yes N 63 . 26583 NAP 64 . SING C2N H2N no N 64 . 26583 NAP 65 . SING C3N C7N no N 65 . 26583 NAP 66 . SING C3N C4N yes N 66 . 26583 NAP 67 . DOUB C7N O7N no N 67 . 26583 NAP 68 . SING C7N N7N no N 68 . 26583 NAP 69 . SING N7N H71N no N 69 . 26583 NAP 70 . SING N7N H72N no N 70 . 26583 NAP 71 . DOUB C4N C5N yes N 71 . 26583 NAP 72 . SING C4N H4N no N 72 . 26583 NAP 73 . SING C5N C6N yes N 73 . 26583 NAP 74 . SING C5N H5N no N 74 . 26583 NAP 75 . SING C6N H6N no N 75 . 26583 NAP 76 . DOUB P2B O1X no N 76 . 26583 NAP 77 . SING P2B O2X no N 77 . 26583 NAP 78 . SING P2B O3X no N 78 . 26583 NAP 79 . SING O2X HOP2 no N 79 . 26583 NAP 80 . SING O3X HOP3 no N 80 . 26583 NAP stop_ save_ save_chem_comp_THG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_THG _Chem_comp.Entry_ID 26583 _Chem_comp.ID THG _Chem_comp.Provenance PDB _Chem_comp.Name (6S)-5,6,7,8-TETRAHYDROFOLATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code THG _Chem_comp.PDB_code THG _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 THG _Chem_comp.Number_atoms_all 55 _Chem_comp.Number_atoms_nh 32 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/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 'C19 H23 N7 O6' _Chem_comp.Formula_weight 445.429 _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 1KZI _Chem_comp.Processing_site EBI _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/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1 ; InChI InChI 1.03 26583 THG MSTNYGQPCMXVAQ-RYUDHWBXSA-N InChIKey InChI 1.03 26583 THG NC1=NC2=C(N[C@@H](CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CN2)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 26583 THG NC1=NC2=C(N[CH](CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)CN2)C(=O)N1 SMILES CACTVS 3.341 26583 THG O=C(O)C(NC(=O)c1ccc(cc1)NCC3NC=2C(=O)NC(=NC=2NC3)N)CCC(=O)O SMILES ACDLabs 10.04 26583 THG c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCC2CNC3=C(N2)C(=O)NC(=N3)N SMILES 'OpenEye OEToolkits' 1.5.0 26583 THG c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2CNC3=C(N2)C(=O)NC(=N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26583 THG 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 '(2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26583 THG 'N-{[4-({[(6S)-2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]carbonyl}-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 26583 THG 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 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 102.170 . 2.683 . 3.643 . 1.763 1.442 5.858 1 . 26583 THG C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 102.659 . 1.881 . 2.596 . 2.510 0.304 5.844 2 . 26583 THG N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 103.145 . 2.399 . 1.470 . 1.980 -0.865 5.558 3 . 26583 THG C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 103.160 . 3.739 . 1.342 . 0.680 -0.979 5.263 4 . 26583 THG C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 102.722 . 4.583 . 2.356 . -0.124 0.151 5.261 5 . 26583 THG C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 102.140 . 4.076 . 3.535 . 0.446 1.392 5.566 6 . 26583 THG N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 103.638 . 4.262 . 0.135 . 0.133 -2.215 4.956 7 . 26583 THG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 103.595 . 5.726 . -0.104 . -1.325 -2.384 5.010 8 . 26583 THG C6 C6 C6 C6 . C . . S 0 . . . 1 no no . . . . 103.725 . 6.536 . 1.200 . -1.977 -1.186 4.303 9 . 26583 THG N5 N5 N5 N5 . N . . N 0 . . . 1 no no . . . . 102.832 . 5.993 . 2.236 . -1.498 0.043 4.955 10 . 26583 THG C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 105.110 . 6.430 . 1.794 . -1.577 -1.177 2.826 11 . 26583 THG N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 104.997 . 6.984 . 3.167 . -2.174 -0.014 2.165 12 . 26583 THG C4' C4' C4' C4' . C . . N 0 . . . 1 yes no . . . . 105.503 . 6.226 . 4.256 . -1.950 0.207 0.811 13 . 26583 THG C3' C3' C3' C3' . C . . N 0 . . . 1 yes no . . . . 105.439 . 6.775 . 5.561 . -2.518 1.313 0.185 14 . 26583 THG C2' C2' C2' C2' . C . . N 0 . . . 1 yes no . . . . 106.072 . 6.111 . 6.619 . -2.298 1.535 -1.154 15 . 26583 THG C1' C1' C1' C1' . C . . N 0 . . . 1 yes no . . . . 106.757 . 4.898 . 6.360 . -1.503 0.648 -1.887 16 . 26583 THG C6' C6' C6' C6' . C . . N 0 . . . 1 yes no . . . . 106.706 . 4.295 . 5.086 . -0.934 -0.460 -1.255 17 . 26583 THG C5' C5' C5' C5' . C . . N 0 . . . 1 yes no . . . . 106.079 . 4.954 . 4.032 . -1.153 -0.674 0.086 18 . 26583 THG C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 107.551 . 4.228 . 7.396 . -1.266 0.883 -3.324 19 . 26583 THG N N N N . N . . N 0 . . . 1 no no . . . . 107.561 . 4.813 . 8.643 . -0.500 0.027 -4.029 20 . 26583 THG CA CA CA CA . C . . S 0 . . . 1 no no . . . . 108.386 . 4.232 . 9.718 . -0.264 0.261 -5.456 21 . 26583 THG C C C C . C . . N 0 . . . 1 no no . . . . 107.865 . 4.647 . 11.077 . -1.334 -0.429 -6.261 22 . 26583 THG OX2 OX2 OX2 OX2 . O . . N 0 . . . 1 no no . . . . 107.028 . 5.555 . 11.147 . -1.908 -1.549 -5.794 23 . 26583 THG OX1 OX1 OX1 OX1 . O . . N 0 . . . 1 no no . . . . 108.344 . 4.077 . 12.063 . -1.676 0.024 -7.327 24 . 26583 THG CB CB CB CB . C . . N 0 . . . 1 no no . . . . 109.864 . 4.644 . 9.534 . 1.106 -0.297 -5.844 25 . 26583 THG CG CG CG CG . C . . N 0 . . . 1 no no . . . . 110.045 . 6.175 . 9.577 . 2.192 0.404 -5.027 26 . 26583 THG CD CD CD CD . C . . N 0 . . . 1 no no . . . . 111.506 . 6.558 . 9.439 . 3.542 -0.145 -5.410 27 . 26583 THG OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 112.056 . 6.426 . 8.335 . 3.626 -1.009 -6.250 28 . 26583 THG OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 112.071 . 6.990 . 10.457 . 4.651 0.324 -4.817 29 . 26583 THG O11 O11 O11 O11 . O . . N 0 . . . 1 no no . . . . 108.218 . 3.203 . 7.169 . -1.762 1.848 -3.872 30 . 26583 THG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 101.633 . 4.748 . 4.452 . -0.233 2.407 5.572 31 . 26583 THG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 102.596 . 0.507 . 2.806 . 3.848 0.378 6.140 32 . 26583 THG HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 101.830 . 2.245 . 4.499 . 2.180 2.291 6.072 33 . 26583 THG HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 no no . . . . 103.157 . 3.795 . -0.633 . 0.705 -2.959 4.711 34 . 26583 THG HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . 102.677 . 6.015 . -0.667 . -1.653 -2.420 6.048 35 . 26583 THG HC72 HC72 HC72 2HC7 . H . . N 0 . . . 0 no no . . . . 104.366 . 6.035 . -0.848 . -1.607 -3.307 4.503 36 . 26583 THG HC6 HC6 HC6 HC6 . H . . N 0 . . . 1 no no . . . . 103.479 . 7.589 . 0.927 . -3.061 -1.251 4.390 37 . 26583 THG HN5 HN5 HN5 HN5 . H . . N 0 . . . 1 no no . . . . 103.095 . 6.385 . 3.141 . -2.113 0.762 5.170 38 . 26583 THG HC91 HC91 HC91 1HC9 . H . . N 0 . . . 0 no no . . . . 105.901 . 6.918 . 1.178 . -0.491 -1.124 2.744 39 . 26583 THG HC92 HC92 HC92 2HC9 . H . . N 0 . . . 0 no no . . . . 105.534 . 5.400 . 1.760 . -1.933 -2.089 2.348 40 . 26583 THG H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 104.020 . 7.212 . 3.351 . -2.725 0.601 2.673 41 . 26583 THG HC3 HC3 HC3 HC3 . H . . N 0 . . . 1 no no . . . . 104.898 . 7.717 . 5.753 . -3.132 1.997 0.751 42 . 26583 THG HC2 HC2 HC2 HC2 . H . . N 0 . . . 1 no no . . . . 106.032 . 6.535 . 7.636 . -2.739 2.393 -1.640 43 . 26583 THG HC61 HC61 HC61 1HC6 . H . . N 0 . . . 0 no no . . . . 107.158 . 3.304 . 4.913 . -0.320 -1.147 -1.819 44 . 26583 THG HC5 HC5 HC5 HC5 . H . . N 0 . . . 1 no no . . . . 106.039 . 4.477 . 3.038 . -0.714 -1.531 0.574 45 . 26583 THG HN HN HN HN . H . . N 0 . . . 1 no no . . . . 106.981 . 5.643 . 8.765 . -0.104 -0.742 -3.592 46 . 26583 THG HCA HCA HCA HCA . H . . N 0 . . . 1 no no . . . . 108.323 . 3.120 . 9.659 . -0.291 1.331 -5.659 47 . 26583 THG HX2 HX2 HX2 HX2 . H . . N 0 . . . 1 no no . . . . 106.701 . 5.816 . 12.000 . -2.595 -1.993 -6.311 48 . 26583 THG HCB1 HCB1 HCB1 1HCB . H . . N 0 . . . 0 no no . . . . 110.292 . 4.212 . 8.599 . 1.133 -1.367 -5.642 49 . 26583 THG HCB2 HCB2 HCB2 2HCB . H . . N 0 . . . 0 no no . . . . 110.521 . 4.137 . 10.279 . 1.281 -0.123 -6.906 50 . 26583 THG HCG1 HCG1 HCG1 1HCG . H . . N 0 . . . 0 no no . . . . 109.590 . 6.616 . 10.495 . 2.165 1.474 -5.230 51 . 26583 THG HCG2 HCG2 HCG2 2HCG . H . . N 0 . . . 0 no no . . . . 109.414 . 6.684 . 8.812 . 2.017 0.230 -3.965 52 . 26583 THG HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 no no . . . . 112.986 . 7.230 . 10.371 . 5.517 -0.028 -5.062 53 . 26583 THG HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 101.640 . 0.234 . 3.036 . 4.390 -0.425 6.138 54 . 26583 THG HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 102.951 . -0.075 . 2.047 . 4.252 1.235 6.349 55 . 26583 THG 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 . SING N3 C2 yes N 1 . 26583 THG 2 . SING N3 C4 yes N 2 . 26583 THG 3 . SING N3 HN3 no N 3 . 26583 THG 4 . DOUB C2 N1 yes N 4 . 26583 THG 5 . SING C2 N2 no N 5 . 26583 THG 6 . SING N1 C8A yes N 6 . 26583 THG 7 . DOUB C8A C4A yes N 7 . 26583 THG 8 . SING C8A N8 no N 8 . 26583 THG 9 . SING C4A C4 yes N 9 . 26583 THG 10 . SING C4A N5 no N 10 . 26583 THG 11 . DOUB C4 O4 no N 11 . 26583 THG 12 . SING N8 C7 no N 12 . 26583 THG 13 . SING N8 HN8 no N 13 . 26583 THG 14 . SING C7 C6 no N 14 . 26583 THG 15 . SING C7 HC71 no N 15 . 26583 THG 16 . SING C7 HC72 no N 16 . 26583 THG 17 . SING C6 N5 no N 17 . 26583 THG 18 . SING C6 C9 no N 18 . 26583 THG 19 . SING C6 HC6 no N 19 . 26583 THG 20 . SING N5 HN5 no N 20 . 26583 THG 21 . SING C9 N10 no N 21 . 26583 THG 22 . SING C9 HC91 no N 22 . 26583 THG 23 . SING C9 HC92 no N 23 . 26583 THG 24 . SING N10 C4' no N 24 . 26583 THG 25 . SING N10 H10 no N 25 . 26583 THG 26 . DOUB C4' C3' yes N 26 . 26583 THG 27 . SING C4' C5' yes N 27 . 26583 THG 28 . SING C3' C2' yes N 28 . 26583 THG 29 . SING C3' HC3 no N 29 . 26583 THG 30 . DOUB C2' C1' yes N 30 . 26583 THG 31 . SING C2' HC2 no N 31 . 26583 THG 32 . SING C1' C6' yes N 32 . 26583 THG 33 . SING C1' C11 no N 33 . 26583 THG 34 . DOUB C6' C5' yes N 34 . 26583 THG 35 . SING C6' HC61 no N 35 . 26583 THG 36 . SING C5' HC5 no N 36 . 26583 THG 37 . SING C11 N no N 37 . 26583 THG 38 . DOUB C11 O11 no N 38 . 26583 THG 39 . SING N CA no N 39 . 26583 THG 40 . SING N HN no N 40 . 26583 THG 41 . SING CA C no N 41 . 26583 THG 42 . SING CA CB no N 42 . 26583 THG 43 . SING CA HCA no N 43 . 26583 THG 44 . SING C OX2 no N 44 . 26583 THG 45 . DOUB C OX1 no N 45 . 26583 THG 46 . SING OX2 HX2 no N 46 . 26583 THG 47 . SING CB CG no N 47 . 26583 THG 48 . SING CB HCB1 no N 48 . 26583 THG 49 . SING CB HCB2 no N 49 . 26583 THG 50 . SING CG CD no N 50 . 26583 THG 51 . SING CG HCG1 no N 51 . 26583 THG 52 . SING CG HCG2 no N 52 . 26583 THG 53 . DOUB CD OE1 no N 53 . 26583 THG 54 . SING CD OE2 no N 54 . 26583 THG 55 . SING OE2 HE2 no N 55 . 26583 THG 56 . SING N2 HN21 no N 56 . 26583 THG 57 . SING N2 HN22 no N 57 . 26583 THG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26583 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Samples contain 1mM 15N,13C-labeled L28F ecDHFR, 18mM THF, 10mM NADP+, 5mM ascorbic acid, 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 . . . . 26583 1 2 TETRAHYDROFOLATE 'natural abundance' . . 3 $entity_THG . . 18 . . mM . . . . 26583 1 3 NADP+ 'natural abundance' . . 2 $entity_NAP . . 10 . . mM . . . . 26583 1 4 'ascorbic acid' 'natural abundance' . . . . . . 5 . . mM . . . . 26583 1 5 dithiothreitol 'natural abundance' . . . . . . 1 . . mM . . . . 26583 1 6 KCl 'natural abundance' . . . . . . 25 . . mM . . . . 26583 1 7 KPi 'natural abundance' . . . . . . 70 . . mM . . . . 26583 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 26583 _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 26583 1 pressure 1 . atm 26583 1 temperature 300 . K 26583 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26583 _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 26583 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26583 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26583 1 'peak picking' 26583 1 processing 26583 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 26583 _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 26583 _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 26583 _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 . . . 26583 1 2 spectrometer_2 Bruker Avance . 750 . . . 26583 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 26583 _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 . . . . . . . . . . . . . . . . 26583 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26583 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26583 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 26583 _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 . . . . . 26583 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 26583 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26583 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 26583 _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' . . isotropic 26583 1 2 '3D CBCA(CO)NH' . . isotropic 26583 1 3 '3D HNCACB' . . isotropic 26583 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 . . 26583 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 9.373 0.002 . 1 . . 132 . . 2 ILE H . 26583 1 2 . 1 1 2 2 ILE CA C 13 60.908 0.004 . 1 . . 561 . . 2 ILE CA . 26583 1 3 . 1 1 2 2 ILE CB C 13 38.740 0.064 . 1 . . 560 . . 2 ILE CB . 26583 1 4 . 1 1 2 2 ILE N N 15 124.407 0.014 . 1 . . 133 . . 2 ILE N . 26583 1 5 . 1 1 3 3 SER H H 1 9.425 0.002 . 1 . . 55 . . 3 SER H . 26583 1 6 . 1 1 3 3 SER CA C 13 55.742 0.063 . 1 . . 456 . . 3 SER CA . 26583 1 7 . 1 1 3 3 SER CB C 13 65.035 0.007 . 1 . . 457 . . 3 SER CB . 26583 1 8 . 1 1 3 3 SER N N 15 125.798 0.021 . 1 . . 56 . . 3 SER N . 26583 1 9 . 1 1 4 4 LEU H H 1 8.504 0.003 . 1 . . 63 . . 4 LEU H . 26583 1 10 . 1 1 4 4 LEU CA C 13 53.280 0.012 . 1 . . 402 . . 4 LEU CA . 26583 1 11 . 1 1 4 4 LEU CB C 13 43.301 0.029 . 1 . . 403 . . 4 LEU CB . 26583 1 12 . 1 1 4 4 LEU N N 15 122.063 0.001 . 1 . . 64 . . 4 LEU N . 26583 1 13 . 1 1 5 5 ILE H H 1 8.593 0.002 . 1 . . 138 . . 5 ILE H . 26583 1 14 . 1 1 5 5 ILE CA C 13 57.667 0.05 . 1 . . 573 . . 5 ILE CA . 26583 1 15 . 1 1 5 5 ILE CB C 13 41.640 0.032 . 1 . . 572 . . 5 ILE CB . 26583 1 16 . 1 1 5 5 ILE N N 15 118.506 0.009 . 1 . . 139 . . 5 ILE N . 26583 1 17 . 1 1 6 6 ALA H H 1 8.877 0.003 . 1 . . 83 . . 6 ALA H . 26583 1 18 . 1 1 6 6 ALA CA C 13 51.960 0.001 . 1 . . 454 . . 6 ALA CA . 26583 1 19 . 1 1 6 6 ALA CB C 13 25.735 0.036 . 1 . . 455 . . 6 ALA CB . 26583 1 20 . 1 1 6 6 ALA N N 15 132.913 0.009 . 1 . . 84 . . 6 ALA N . 26583 1 21 . 1 1 7 7 ALA H H 1 8.405 0.002 . 1 . . 15 . . 7 ALA H . 26583 1 22 . 1 1 7 7 ALA CA C 13 50.237 0.065 . 1 . . 486 . . 7 ALA CA . 26583 1 23 . 1 1 7 7 ALA CB C 13 19.312 0.003 . 1 . . 485 . . 7 ALA CB . 26583 1 24 . 1 1 7 7 ALA N N 15 124.307 0.001 . 1 . . 16 . . 7 ALA N . 26583 1 25 . 1 1 8 8 LEU H H 1 9.026 0.003 . 1 . . 92 . . 8 LEU H . 26583 1 26 . 1 1 8 8 LEU CA C 13 53.421 0.046 . 1 . . 543 . . 8 LEU CA . 26583 1 27 . 1 1 8 8 LEU CB C 13 45.054 0.005 . 1 . . 542 . . 8 LEU CB . 26583 1 28 . 1 1 8 8 LEU N N 15 124.116 0.008 . 1 . . 93 . . 8 LEU N . 26583 1 29 . 1 1 9 9 ALA H H 1 8.887 0.003 . 1 . . 257 . . 9 ALA H . 26583 1 30 . 1 1 9 9 ALA CA C 13 49.526 0.011 . 1 . . 357 . . 9 ALA CA . 26583 1 31 . 1 1 9 9 ALA CB C 13 19.137 0.008 . 1 . . 355 . . 9 ALA CB . 26583 1 32 . 1 1 9 9 ALA N N 15 125.251 0.03 . 1 . . 258 . . 9 ALA N . 26583 1 33 . 1 1 10 10 VAL H H 1 7.833 0.003 . 1 . . 79 . . 10 VAL H . 26583 1 34 . 1 1 10 10 VAL CA C 13 64.476 0.022 . 1 . . 501 . . 10 VAL CA . 26583 1 35 . 1 1 10 10 VAL N N 15 118.535 0.011 . 1 . . 80 . . 10 VAL N . 26583 1 36 . 1 1 11 11 ASP H H 1 9.107 0.003 . 1 . . 176 . . 11 ASP H . 26583 1 37 . 1 1 11 11 ASP CA C 13 55.673 0.009 . 1 . . 281 . . 11 ASP CA . 26583 1 38 . 1 1 11 11 ASP N N 15 122.565 0.007 . 1 . . 177 . . 11 ASP N . 26583 1 39 . 1 1 12 12 ARG H H 1 8.559 0.003 . 1 . . 239 . . 12 ARG H . 26583 1 40 . 1 1 12 12 ARG CA C 13 57.387 0.024 . 1 . . 333 . . 12 ARG CA . 26583 1 41 . 1 1 12 12 ARG CB C 13 26.959 0.039 . 1 . . 331 . . 12 ARG CB . 26583 1 42 . 1 1 12 12 ARG N N 15 108.301 0.005 . 1 . . 240 . . 12 ARG N . 26583 1 43 . 1 1 13 13 VAL H H 1 6.898 0.005 . 1 . . 231 . . 13 VAL H . 26583 1 44 . 1 1 13 13 VAL N N 15 121.146 0.023 . 1 . . 232 . . 13 VAL N . 26583 1 45 . 1 1 14 14 ILE H H 1 7.911 0.006 . 1 . . 100 . . 14 ILE H . 26583 1 46 . 1 1 14 14 ILE N N 15 117.757 0.008 . 1 . . 101 . . 14 ILE N . 26583 1 47 . 1 1 15 15 GLY H H 1 8.874 0.002 . 1 . . 576 . . 15 GLY H . 26583 1 48 . 1 1 15 15 GLY CA C 13 45.208 0.016 . 1 . . 405 . . 15 GLY CA . 26583 1 49 . 1 1 15 15 GLY N N 15 106.720 0.036 . 1 . . 577 . . 15 GLY N . 26583 1 50 . 1 1 16 16 MET H H 1 8.700 0.001 . 1 . . 11 . . 16 MET H . 26583 1 51 . 1 1 16 16 MET N N 15 119.813 0.013 . 1 . . 12 . . 16 MET N . 26583 1 52 . 1 1 19 19 ALA H H 1 7.759 0.003 . 1 . . 202 . . 19 ALA H . 26583 1 53 . 1 1 19 19 ALA CA C 13 51.007 0.052 . 1 . . 590 . . 19 ALA CA . 26583 1 54 . 1 1 19 19 ALA CB C 13 19.551 0.006 . 1 . . 588 . . 19 ALA CB . 26583 1 55 . 1 1 19 19 ALA N N 15 121.682 0.014 . 1 . . 203 . . 19 ALA N . 26583 1 56 . 1 1 20 20 MET H H 1 7.249 0.001 . 1 . . 578 . . 20 MET H . 26583 1 57 . 1 1 20 20 MET N N 15 119.015 0.012 . 1 . . 579 . . 20 MET N . 26583 1 58 . 1 1 22 22 TRP H H 1 6.178 0.004 . 1 . . 13 . . 22 TRP H . 26583 1 59 . 1 1 22 22 TRP CA C 13 54.571 0.041 . 1 . . 419 . . 22 TRP CA . 26583 1 60 . 1 1 22 22 TRP CB C 13 29.152 0.068 . 1 . . 420 . . 22 TRP CB . 26583 1 61 . 1 1 22 22 TRP N N 15 115.141 0.088 . 1 . . 14 . . 22 TRP N . 26583 1 62 . 1 1 23 23 ASN H H 1 9.431 0.004 . 1 . . 200 . . 23 ASN H . 26583 1 63 . 1 1 23 23 ASN CA C 13 53.319 0.006 . 1 . . 500 . . 23 ASN CA . 26583 1 64 . 1 1 23 23 ASN CB C 13 40.348 0.039 . 1 . . 497 . . 23 ASN CB . 26583 1 65 . 1 1 23 23 ASN N N 15 118.498 0.016 . 1 . . 201 . . 23 ASN N . 26583 1 66 . 1 1 24 24 LEU H H 1 9.094 0.002 . 1 . . 243 . . 24 LEU H . 26583 1 67 . 1 1 24 24 LEU N N 15 123.044 0.01 . 1 . . 244 . . 24 LEU N . 26583 1 68 . 1 1 26 26 ALA H H 1 9.137 0.002 . 1 . . 144 . . 26 ALA H . 26583 1 69 . 1 1 26 26 ALA CA C 13 55.030 0.021 . 1 . . 344 . . 26 ALA CA . 26583 1 70 . 1 1 26 26 ALA CB C 13 18.791 0.022 . 1 . . 345 . . 26 ALA CB . 26583 1 71 . 1 1 26 26 ALA N N 15 119.856 0.003 . 1 . . 145 . . 26 ALA N . 26583 1 72 . 1 1 27 27 ASP H H 1 7.618 0.005 . 1 . . 178 . . 27 ASP H . 26583 1 73 . 1 1 27 27 ASP CA C 13 56.213 0.011 . 1 . . 351 . . 27 ASP CA . 26583 1 74 . 1 1 27 27 ASP CB C 13 43.312 0.03 . 1 . . 352 . . 27 ASP CB . 26583 1 75 . 1 1 27 27 ASP N N 15 119.676 0.015 . 1 . . 179 . . 27 ASP N . 26583 1 76 . 1 1 28 28 PHE H H 1 7.776 0.004 . 1 . . 251 . . 28 PHE H . 26583 1 77 . 1 1 28 28 PHE CA C 13 60.103 0.005 . 1 . . 374 . . 28 PHE CA . 26583 1 78 . 1 1 28 28 PHE CB C 13 36.480 0.005 . 1 . . 373 . . 28 PHE CB . 26583 1 79 . 1 1 28 28 PHE N N 15 120.193 0.008 . 1 . . 252 . . 28 PHE N . 26583 1 80 . 1 1 29 29 ALA H H 1 8.096 0.002 . 1 . . 23 . . 29 ALA H . 26583 1 81 . 1 1 29 29 ALA CA C 13 54.977 0.013 . 1 . . 430 . . 29 ALA CA . 26583 1 82 . 1 1 29 29 ALA CB C 13 16.975 0.01 . 1 . . 429 . . 29 ALA CB . 26583 1 83 . 1 1 29 29 ALA N N 15 121.065 0.009 . 1 . . 24 . . 29 ALA N . 26583 1 84 . 1 1 30 30 TRP H H 1 7.733 0.003 . 1 . . 51 . . 30 TRP H . 26583 1 85 . 1 1 30 30 TRP CA C 13 59.722 0.003 . 1 . . 512 . . 30 TRP CA . 26583 1 86 . 1 1 30 30 TRP CB C 13 29.205 0.006 . 1 . . 511 . . 30 TRP CB . 26583 1 87 . 1 1 30 30 TRP N N 15 124.180 0.004 . 1 . . 52 . . 30 TRP N . 26583 1 88 . 1 1 31 31 PHE H H 1 9.561 0.002 . 1 . . 190 . . 31 PHE H . 26583 1 89 . 1 1 31 31 PHE CA C 13 61.334 0.035 . 1 . . 488 . . 31 PHE CA . 26583 1 90 . 1 1 31 31 PHE CB C 13 38.463 0.014 . 1 . . 487 . . 31 PHE CB . 26583 1 91 . 1 1 31 31 PHE N N 15 123.734 0.007 . 1 . . 191 . . 31 PHE N . 26583 1 92 . 1 1 32 32 LYS H H 1 9.035 0.002 . 1 . . 136 . . 32 LYS H . 26583 1 93 . 1 1 32 32 LYS CA C 13 60.263 0.043 . 1 . . 390 . . 32 LYS CA . 26583 1 94 . 1 1 32 32 LYS CB C 13 32.077 0.08 . 1 . . 389 . . 32 LYS CB . 26583 1 95 . 1 1 32 32 LYS N N 15 123.583 0.03 . 1 . . 137 . . 32 LYS N . 26583 1 96 . 1 1 33 33 ARG H H 1 8.294 0.004 . 1 . . 134 . . 33 ARG H . 26583 1 97 . 1 1 33 33 ARG CA C 13 58.591 0.029 . 1 . . 291 . . 33 ARG CA . 26583 1 98 . 1 1 33 33 ARG CB C 13 29.225 0.016 . 1 . . 290 . . 33 ARG CB . 26583 1 99 . 1 1 33 33 ARG N N 15 117.534 0.006 . 1 . . 135 . . 33 ARG N . 26583 1 100 . 1 1 34 34 ASN H H 1 7.259 0.003 . 1 . . 233 . . 34 ASN H . 26583 1 101 . 1 1 34 34 ASN CA C 13 54.127 0.066 . 1 . . 274 . . 34 ASN CA . 26583 1 102 . 1 1 34 34 ASN CB C 13 38.405 0.033 . 1 . . 275 . . 34 ASN CB . 26583 1 103 . 1 1 34 34 ASN N N 15 111.553 0.017 . 1 . . 234 . . 34 ASN N . 26583 1 104 . 1 1 35 35 THR H H 1 7.248 0.004 . 1 . . 158 . . 35 THR H . 26583 1 105 . 1 1 35 35 THR CA C 13 61.548 0.074 . 1 . . 427 . . 35 THR CA . 26583 1 106 . 1 1 35 35 THR CB C 13 70.266 0.035 . 1 . . 428 . . 35 THR CB . 26583 1 107 . 1 1 35 35 THR N N 15 107.692 0.017 . 1 . . 159 . . 35 THR N . 26583 1 108 . 1 1 36 36 LEU H H 1 7.724 0.003 . 1 . . 180 . . 36 LEU H . 26583 1 109 . 1 1 36 36 LEU CA C 13 56.548 0.071 . 1 . . 309 . . 36 LEU CA . 26583 1 110 . 1 1 36 36 LEU CB C 13 41.610 0.038 . 1 . . 308 . . 36 LEU CB . 26583 1 111 . 1 1 36 36 LEU N N 15 122.229 0.003 . 1 . . 181 . . 36 LEU N . 26583 1 112 . 1 1 37 37 ASN H H 1 7.922 0.004 . 1 . . 122 . . 37 ASN H . 26583 1 113 . 1 1 37 37 ASN CA C 13 54.738 0.064 . 1 . . 359 . . 37 ASN CA . 26583 1 114 . 1 1 37 37 ASN CB C 13 36.882 0.029 . 1 . . 431 . . 37 ASN CB . 26583 1 115 . 1 1 37 37 ASN N N 15 113.859 0.015 . 1 . . 123 . . 37 ASN N . 26583 1 116 . 1 1 38 38 LYS H H 1 7.875 0.003 . 1 . . 102 . . 38 LYS H . 26583 1 117 . 1 1 38 38 LYS CA C 13 53.798 0.014 . 1 . . 432 . . 38 LYS CA . 26583 1 118 . 1 1 38 38 LYS N N 15 119.744 0.005 . 1 . . 103 . . 38 LYS N . 26583 1 119 . 1 1 40 40 VAL H H 1 8.747 0.004 . 1 . . 221 . . 40 VAL H . 26583 1 120 . 1 1 40 40 VAL CA C 13 56.838 0.017 . 1 . . 595 . . 40 VAL CA . 26583 1 121 . 1 1 40 40 VAL CB C 13 33.450 0.083 . 1 . . 594 . . 40 VAL CB . 26583 1 122 . 1 1 40 40 VAL N N 15 114.851 0.021 . 1 . . 222 . . 40 VAL N . 26583 1 123 . 1 1 41 41 ILE H H 1 8.539 0.002 . 1 . . 592 . . 41 ILE H . 26583 1 124 . 1 1 41 41 ILE CA C 13 59.138 0.001 . 1 . . 484 . . 41 ILE CA . 26583 1 125 . 1 1 41 41 ILE CB C 13 39.809 0.007 . 1 . . 483 . . 41 ILE CB . 26583 1 126 . 1 1 41 41 ILE N N 15 122.525 0.009 . 1 . . 593 . . 41 ILE N . 26583 1 127 . 1 1 42 42 MET H H 1 8.982 0.001 . 1 . . 481 . . 42 MET H . 26583 1 128 . 1 1 42 42 MET CA C 13 51.607 0.051 . 1 . . 283 . . 42 MET CA . 26583 1 129 . 1 1 42 42 MET CB C 13 39.227 0.01 . 1 . . 282 . . 42 MET CB . 26583 1 130 . 1 1 42 42 MET N N 15 124.111 0.0 . 1 . . 482 . . 42 MET N . 26583 1 131 . 1 1 43 43 GLY H H 1 9.219 0.002 . 1 . . 77 . . 43 GLY H . 26583 1 132 . 1 1 43 43 GLY CA C 13 43.897 0.015 . 1 . . 346 . . 43 GLY CA . 26583 1 133 . 1 1 43 43 GLY N N 15 106.168 0.017 . 1 . . 78 . . 43 GLY N . 26583 1 134 . 1 1 44 44 ARG H H 1 7.631 0.004 . 1 . . 168 . . 44 ARG H . 26583 1 135 . 1 1 44 44 ARG CA C 13 60.389 0.04 . 1 . . 303 . . 44 ARG CA . 26583 1 136 . 1 1 44 44 ARG CB C 13 29.567 0.029 . 1 . . 302 . . 44 ARG CB . 26583 1 137 . 1 1 44 44 ARG N N 15 119.184 0.002 . 1 . . 169 . . 44 ARG N . 26583 1 138 . 1 1 45 45 HIS H H 1 7.532 0.004 . 1 . . 73 . . 45 HIS H . 26583 1 139 . 1 1 45 45 HIS CA C 13 59.769 0.002 . 1 . . 452 . . 45 HIS CA . 26583 1 140 . 1 1 45 45 HIS CB C 13 28.317 0.038 . 1 . . 453 . . 45 HIS CB . 26583 1 141 . 1 1 45 45 HIS N N 15 115.081 0.002 . 1 . . 74 . . 45 HIS N . 26583 1 142 . 1 1 46 46 THR H H 1 8.319 0.003 . 1 . . 166 . . 46 THR H . 26583 1 143 . 1 1 46 46 THR CA C 13 67.920 0.005 . 1 . . 591 . . 46 THR CA . 26583 1 144 . 1 1 46 46 THR N N 15 122.200 0.002 . 1 . . 167 . . 46 THR N . 26583 1 145 . 1 1 47 47 TRP H H 1 8.145 0.004 . 1 . . 148 . . 47 TRP H . 26583 1 146 . 1 1 47 47 TRP CA C 13 59.150 0.044 . 1 . . 391 . . 47 TRP CA . 26583 1 147 . 1 1 47 47 TRP CB C 13 29.264 0.017 . 1 . . 394 . . 47 TRP CB . 26583 1 148 . 1 1 47 47 TRP N N 15 123.565 0.01 . 1 . . 149 . . 47 TRP N . 26583 1 149 . 1 1 48 48 GLU H H 1 8.308 0.003 . 1 . . 172 . . 48 GLU H . 26583 1 150 . 1 1 48 48 GLU N N 15 118.048 0.015 . 1 . . 173 . . 48 GLU N . 26583 1 151 . 1 1 49 49 SER H H 1 7.820 0.005 . 1 . . 186 . . 49 SER H . 26583 1 152 . 1 1 49 49 SER CA C 13 60.355 0.05 . 1 . . 433 . . 49 SER CA . 26583 1 153 . 1 1 49 49 SER CB C 13 63.255 0.016 . 1 . . 434 . . 49 SER CB . 26583 1 154 . 1 1 49 49 SER N N 15 114.375 0.005 . 1 . . 187 . . 49 SER N . 26583 1 155 . 1 1 50 50 ILE H H 1 7.889 0.002 . 1 . . 43 . . 50 ILE H . 26583 1 156 . 1 1 50 50 ILE CB C 13 38.088 0.03 . 1 . . 278 . . 50 ILE CB . 26583 1 157 . 1 1 50 50 ILE N N 15 122.916 0.059 . 1 . . 44 . . 50 ILE N . 26583 1 158 . 1 1 51 51 GLY H H 1 7.713 0.003 . 1 . . 41 . . 51 GLY H . 26583 1 159 . 1 1 51 51 GLY CA C 13 45.633 0.023 . 1 . . 329 . . 51 GLY CA . 26583 1 160 . 1 1 51 51 GLY N N 15 105.185 0.013 . 1 . . 42 . . 51 GLY N . 26583 1 161 . 1 1 52 52 ARG H H 1 6.904 0.004 . 1 . . 106 . . 52 ARG H . 26583 1 162 . 1 1 52 52 ARG N N 15 116.701 0.02 . 1 . . 107 . . 52 ARG N . 26583 1 163 . 1 1 54 54 LEU H H 1 9.383 0.001 . 1 . . 217 . . 54 LEU H . 26583 1 164 . 1 1 54 54 LEU N N 15 126.600 0.027 . 1 . . 218 . . 54 LEU N . 26583 1 165 . 1 1 56 56 GLY H H 1 9.581 . . 1 . . 586 . . 56 GLY H . 26583 1 166 . 1 1 56 56 GLY N N 15 113.141 . . 1 . . 587 . . 56 GLY N . 26583 1 167 . 1 1 57 57 ARG H H 1 7.267 0.004 . 1 . . 227 . . 57 ARG H . 26583 1 168 . 1 1 57 57 ARG CA C 13 54.109 0.02 . 1 . . 426 . . 57 ARG CA . 26583 1 169 . 1 1 57 57 ARG CB C 13 35.124 0.016 . 1 . . 425 . . 57 ARG CB . 26583 1 170 . 1 1 57 57 ARG N N 15 118.229 0.048 . 1 . . 228 . . 57 ARG N . 26583 1 171 . 1 1 58 58 LYS H H 1 7.461 0.002 . 1 . . 204 . . 58 LYS H . 26583 1 172 . 1 1 58 58 LYS CA C 13 55.664 0.028 . 1 . . 545 . . 58 LYS CA . 26583 1 173 . 1 1 58 58 LYS CB C 13 31.910 0.01 . 1 . . 544 . . 58 LYS CB . 26583 1 174 . 1 1 58 58 LYS N N 15 123.819 0.01 . 1 . . 205 . . 58 LYS N . 26583 1 175 . 1 1 59 59 ASN H H 1 9.074 0.001 . 1 . . 213 . . 59 ASN H . 26583 1 176 . 1 1 59 59 ASN CA C 13 53.231 0.006 . 1 . . 541 . . 59 ASN CA . 26583 1 177 . 1 1 59 59 ASN CB C 13 40.346 0.014 . 1 . . 540 . . 59 ASN CB . 26583 1 178 . 1 1 59 59 ASN N N 15 126.574 0.003 . 1 . . 214 . . 59 ASN N . 26583 1 179 . 1 1 60 60 ILE H H 1 8.856 0.001 . 1 . . 538 . . 60 ILE H . 26583 1 180 . 1 1 60 60 ILE CA C 13 59.621 0.059 . 1 . . 536 . . 60 ILE CA . 26583 1 181 . 1 1 60 60 ILE CB C 13 38.626 0.0 . 1 . . 535 . . 60 ILE CB . 26583 1 182 . 1 1 60 60 ILE N N 15 126.777 0.013 . 1 . . 539 . . 60 ILE N . 26583 1 183 . 1 1 61 61 ILE H H 1 8.821 0.002 . 1 . . 192 . . 61 ILE H . 26583 1 184 . 1 1 61 61 ILE CA C 13 57.429 0.013 . 1 . . 526 . . 61 ILE CA . 26583 1 185 . 1 1 61 61 ILE CB C 13 36.790 0.036 . 1 . . 525 . . 61 ILE CB . 26583 1 186 . 1 1 61 61 ILE N N 15 127.740 0.017 . 1 . . 193 . . 61 ILE N . 26583 1 187 . 1 1 62 62 LEU H H 1 8.296 0.003 . 1 . . 88 . . 62 LEU H . 26583 1 188 . 1 1 62 62 LEU CA C 13 53.258 0.073 . 1 . . 323 . . 62 LEU CA . 26583 1 189 . 1 1 62 62 LEU CB C 13 42.714 0.0 . 1 . . 322 . . 62 LEU CB . 26583 1 190 . 1 1 62 62 LEU N N 15 126.105 0.003 . 1 . . 89 . . 62 LEU N . 26583 1 191 . 1 1 63 63 SER H H 1 8.612 0.002 . 1 . . 130 . . 63 SER H . 26583 1 192 . 1 1 63 63 SER CA C 13 58.544 0.023 . 1 . . 518 . . 63 SER CA . 26583 1 193 . 1 1 63 63 SER CB C 13 64.400 0.026 . 1 . . 519 . . 63 SER CB . 26583 1 194 . 1 1 63 63 SER N N 15 115.252 0.007 . 1 . . 131 . . 63 SER N . 26583 1 195 . 1 1 64 64 SER H H 1 10.149 0.002 . 1 . . 188 . . 64 SER H . 26583 1 196 . 1 1 64 64 SER CA C 13 60.292 0.022 . 1 . . 467 . . 64 SER CA . 26583 1 197 . 1 1 64 64 SER CB C 13 63.790 0.018 . 1 . . 468 . . 64 SER CB . 26583 1 198 . 1 1 64 64 SER N N 15 122.773 0.002 . 1 . . 189 . . 64 SER N . 26583 1 199 . 1 1 65 65 GLN H H 1 8.635 0.002 . 1 . . 463 . . 65 GLN H . 26583 1 200 . 1 1 65 65 GLN N N 15 123.087 0.002 . 1 . . 464 . . 65 GLN N . 26583 1 201 . 1 1 67 67 GLY H H 1 7.393 0.005 . 1 . . 17 . . 67 GLY H . 26583 1 202 . 1 1 67 67 GLY CA C 13 42.124 0.018 . 1 . . 271 . . 67 GLY CA . 26583 1 203 . 1 1 67 67 GLY N N 15 108.780 0.007 . 1 . . 18 . . 67 GLY N . 26583 1 204 . 1 1 68 68 THR H H 1 6.157 0.007 . 1 . . 45 . . 68 THR H . 26583 1 205 . 1 1 68 68 THR CA C 13 60.162 0.018 . 1 . . 340 . . 68 THR CA . 26583 1 206 . 1 1 68 68 THR CB C 13 68.823 0.027 . 1 . . 339 . . 68 THR CB . 26583 1 207 . 1 1 68 68 THR N N 15 106.529 0.055 . 1 . . 46 . . 68 THR N . 26583 1 208 . 1 1 69 69 ASP H H 1 7.347 0.003 . 1 . . 53 . . 69 ASP H . 26583 1 209 . 1 1 69 69 ASP CB C 13 43.374 0.056 . 1 . . 537 . . 69 ASP CB . 26583 1 210 . 1 1 69 69 ASP N N 15 120.712 0.016 . 1 . . 54 . . 69 ASP N . 26583 1 211 . 1 1 70 70 ASP H H 1 8.847 0.001 . 1 . . 29 . . 70 ASP H . 26583 1 212 . 1 1 70 70 ASP CA C 13 54.482 0.018 . 1 . . 410 . . 70 ASP CA . 26583 1 213 . 1 1 70 70 ASP N N 15 126.779 0.017 . 1 . . 30 . . 70 ASP N . 26583 1 214 . 1 1 71 71 ARG H H 1 8.881 0.002 . 1 . . 21 . . 71 ARG H . 26583 1 215 . 1 1 71 71 ARG CA C 13 57.216 0.024 . 1 . . 277 . . 71 ARG CA . 26583 1 216 . 1 1 71 71 ARG CB C 13 31.114 0.072 . 1 . . 276 . . 71 ARG CB . 26583 1 217 . 1 1 71 71 ARG N N 15 118.431 0.039 . 1 . . 22 . . 71 ARG N . 26583 1 218 . 1 1 72 72 VAL H H 1 7.209 0.004 . 1 . . 198 . . 72 VAL H . 26583 1 219 . 1 1 72 72 VAL CA C 13 57.846 0.065 . 1 . . 360 . . 72 VAL CA . 26583 1 220 . 1 1 72 72 VAL CB C 13 32.744 0.051 . 1 . . 361 . . 72 VAL CB . 26583 1 221 . 1 1 72 72 VAL N N 15 108.280 0.003 . 1 . . 199 . . 72 VAL N . 26583 1 222 . 1 1 73 73 THR H H 1 7.883 0.004 . 1 . . 19 . . 73 THR H . 26583 1 223 . 1 1 73 73 THR CA C 13 62.605 0.031 . 1 . . 568 . . 73 THR CA . 26583 1 224 . 1 1 73 73 THR CB C 13 69.780 0.01 . 1 . . 569 . . 73 THR CB . 26583 1 225 . 1 1 73 73 THR N N 15 117.276 0.008 . 1 . . 20 . . 73 THR N . 26583 1 226 . 1 1 74 74 TRP H H 1 8.782 0.002 . 1 . . 67 . . 74 TRP H . 26583 1 227 . 1 1 74 74 TRP CA C 13 55.677 0.026 . 1 . . 413 . . 74 TRP CA . 26583 1 228 . 1 1 74 74 TRP CB C 13 28.600 0.049 . 1 . . 414 . . 74 TRP CB . 26583 1 229 . 1 1 74 74 TRP N N 15 129.044 0.001 . 1 . . 68 . . 74 TRP N . 26583 1 230 . 1 1 75 75 VAL H H 1 9.196 0.002 . 1 . . 156 . . 75 VAL H . 26583 1 231 . 1 1 75 75 VAL CA C 13 58.535 0.018 . 1 . . 388 . . 75 VAL CA . 26583 1 232 . 1 1 75 75 VAL CB C 13 35.159 0.018 . 1 . . 387 . . 75 VAL CB . 26583 1 233 . 1 1 75 75 VAL N N 15 116.777 0.028 . 1 . . 157 . . 75 VAL N . 26583 1 234 . 1 1 76 76 LYS H H 1 8.293 0.003 . 1 . . 253 . . 76 LYS H . 26583 1 235 . 1 1 76 76 LYS CA C 13 55.011 0.052 . 1 . . 287 . . 76 LYS CA . 26583 1 236 . 1 1 76 76 LYS CB C 13 33.716 0.003 . 1 . . 286 . . 76 LYS CB . 26583 1 237 . 1 1 76 76 LYS N N 15 116.163 0.014 . 1 . . 254 . . 76 LYS N . 26583 1 238 . 1 1 77 77 SER H H 1 7.237 0.003 . 1 . . 263 . . 77 SER H . 26583 1 239 . 1 1 77 77 SER CA C 13 56.540 0.074 . 1 . . 475 . . 77 SER CA . 26583 1 240 . 1 1 77 77 SER CB C 13 66.000 0.058 . 1 . . 476 . . 77 SER CB . 26583 1 241 . 1 1 77 77 SER N N 15 109.069 0.052 . 1 . . 264 . . 77 SER N . 26583 1 242 . 1 1 78 78 VAL H H 1 8.927 0.002 . 1 . . 114 . . 78 VAL H . 26583 1 243 . 1 1 78 78 VAL CA C 13 66.803 0.025 . 1 . . 398 . . 78 VAL CA . 26583 1 244 . 1 1 78 78 VAL CB C 13 31.025 0.039 . 1 . . 399 . . 78 VAL CB . 26583 1 245 . 1 1 78 78 VAL N N 15 122.743 0.009 . 1 . . 115 . . 78 VAL N . 26583 1 246 . 1 1 79 79 ASP H H 1 8.462 0.003 . 1 . . 96 . . 79 ASP H . 26583 1 247 . 1 1 79 79 ASP CA C 13 57.379 0.003 . 1 . . 365 . . 79 ASP CA . 26583 1 248 . 1 1 79 79 ASP CB C 13 39.313 0.015 . 1 . . 364 . . 79 ASP CB . 26583 1 249 . 1 1 79 79 ASP N N 15 118.296 0.02 . 1 . . 97 . . 79 ASP N . 26583 1 250 . 1 1 80 80 GLU H H 1 7.987 0.003 . 1 . . 162 . . 80 GLU H . 26583 1 251 . 1 1 80 80 GLU CA C 13 58.604 0.007 . 1 . . 451 . . 80 GLU CA . 26583 1 252 . 1 1 80 80 GLU CB C 13 30.387 0.002 . 1 . . 450 . . 80 GLU CB . 26583 1 253 . 1 1 80 80 GLU N N 15 120.738 0.033 . 1 . . 163 . . 80 GLU N . 26583 1 254 . 1 1 81 81 ALA H H 1 8.237 0.002 . 1 . . 120 . . 81 ALA H . 26583 1 255 . 1 1 81 81 ALA CA C 13 55.096 0.035 . 1 . . 368 . . 81 ALA CA . 26583 1 256 . 1 1 81 81 ALA CB C 13 17.529 0.009 . 1 . . 369 . . 81 ALA CB . 26583 1 257 . 1 1 81 81 ALA N N 15 122.849 0.009 . 1 . . 121 . . 81 ALA N . 26583 1 258 . 1 1 82 82 ILE H H 1 8.056 0.003 . 1 . . 265 . . 82 ILE H . 26583 1 259 . 1 1 82 82 ILE CA C 13 65.150 0.002 . 1 . . 449 . . 82 ILE CA . 26583 1 260 . 1 1 82 82 ILE CB C 13 38.004 0.044 . 1 . . 448 . . 82 ILE CB . 26583 1 261 . 1 1 82 82 ILE N N 15 116.277 0.005 . 1 . . 266 . . 82 ILE N . 26583 1 262 . 1 1 83 83 ALA H H 1 8.168 0.002 . 1 . . 223 . . 83 ALA H . 26583 1 263 . 1 1 83 83 ALA CA C 13 54.750 0.015 . 1 . . 370 . . 83 ALA CA . 26583 1 264 . 1 1 83 83 ALA N N 15 124.157 0.027 . 1 . . 224 . . 83 ALA N . 26583 1 265 . 1 1 84 84 ALA H H 1 8.055 0.003 . 1 . . 209 . . 84 ALA H . 26583 1 266 . 1 1 84 84 ALA CA C 13 53.348 0.047 . 1 . . 300 . . 84 ALA CA . 26583 1 267 . 1 1 84 84 ALA CB C 13 17.473 0.084 . 1 . . 301 . . 84 ALA CB . 26583 1 268 . 1 1 84 84 ALA N N 15 119.498 0.012 . 1 . . 210 . . 84 ALA N . 26583 1 269 . 1 1 85 85 CYS H H 1 7.432 0.002 . 1 . . 152 . . 85 CYS H . 26583 1 270 . 1 1 85 85 CYS CA C 13 61.514 0.038 . 1 . . 272 . . 85 CYS CA . 26583 1 271 . 1 1 85 85 CYS CB C 13 27.386 0.065 . 1 . . 273 . . 85 CYS CB . 26583 1 272 . 1 1 85 85 CYS N N 15 114.693 0.002 . 1 . . 153 . . 85 CYS N . 26583 1 273 . 1 1 86 86 GLY H H 1 7.228 0.003 . 1 . . 229 . . 86 GLY H . 26583 1 274 . 1 1 86 86 GLY CA C 13 44.794 0.015 . 1 . . 580 . . 86 GLY CA . 26583 1 275 . 1 1 86 86 GLY N N 15 103.249 0.016 . 1 . . 230 . . 86 GLY N . 26583 1 276 . 1 1 87 87 ASP H H 1 8.539 0.004 . 1 . . 142 . . 87 ASP H . 26583 1 277 . 1 1 87 87 ASP CA C 13 53.122 0.015 . 1 . . 296 . . 87 ASP CA . 26583 1 278 . 1 1 87 87 ASP CB C 13 39.177 0.033 . 1 . . 295 . . 87 ASP CB . 26583 1 279 . 1 1 87 87 ASP N N 15 122.545 0.005 . 1 . . 143 . . 87 ASP N . 26583 1 280 . 1 1 88 88 VAL H H 1 7.274 0.004 . 1 . . 90 . . 88 VAL H . 26583 1 281 . 1 1 88 88 VAL N N 15 114.726 0.018 . 1 . . 91 . . 88 VAL N . 26583 1 282 . 1 1 90 90 GLU H H 1 7.751 0.004 . 1 . . 225 . . 90 GLU H . 26583 1 283 . 1 1 90 90 GLU CA C 13 55.535 0.037 . 1 . . 571 . . 90 GLU CA . 26583 1 284 . 1 1 90 90 GLU CB C 13 32.390 0.012 . 1 . . 570 . . 90 GLU CB . 26583 1 285 . 1 1 90 90 GLU N N 15 116.771 0.048 . 1 . . 226 . . 90 GLU N . 26583 1 286 . 1 1 91 91 ILE H H 1 8.847 0.003 . 1 . . 25 . . 91 ILE H . 26583 1 287 . 1 1 91 91 ILE CA C 13 60.687 0.009 . 1 . . 439 . . 91 ILE CA . 26583 1 288 . 1 1 91 91 ILE CB C 13 40.926 0.063 . 1 . . 438 . . 91 ILE CB . 26583 1 289 . 1 1 91 91 ILE N N 15 130.155 0.001 . 1 . . 26 . . 91 ILE N . 26583 1 290 . 1 1 92 92 MET H H 1 8.018 0.002 . 1 . . 112 . . 92 MET H . 26583 1 291 . 1 1 92 92 MET CA C 13 51.513 0.011 . 1 . . 503 . . 92 MET CA . 26583 1 292 . 1 1 92 92 MET CB C 13 29.838 0.006 . 1 . . 502 . . 92 MET CB . 26583 1 293 . 1 1 92 92 MET N N 15 121.984 0.005 . 1 . . 113 . . 92 MET N . 26583 1 294 . 1 1 93 93 VAL H H 1 9.267 0.003 . 1 . . 104 . . 93 VAL H . 26583 1 295 . 1 1 93 93 VAL CA C 13 61.482 0.002 . 1 . . 407 . . 93 VAL CA . 26583 1 296 . 1 1 93 93 VAL CB C 13 31.295 0.01 . 1 . . 408 . . 93 VAL CB . 26583 1 297 . 1 1 93 93 VAL N N 15 124.448 0.009 . 1 . . 105 . . 93 VAL N . 26583 1 298 . 1 1 94 94 ILE H H 1 8.784 0.003 . 1 . . 110 . . 94 ILE H . 26583 1 299 . 1 1 94 94 ILE CA C 13 60.312 0.003 . 1 . . 270 . . 94 ILE CA . 26583 1 300 . 1 1 94 94 ILE CB C 13 38.039 0.014 . 1 . . 269 . . 94 ILE CB . 26583 1 301 . 1 1 94 94 ILE N N 15 119.067 0.009 . 1 . . 111 . . 94 ILE N . 26583 1 302 . 1 1 95 95 GLY H H 1 6.213 0.003 . 1 . . 3 . . 95 GLY H . 26583 1 303 . 1 1 95 95 GLY CA C 13 40.869 0.054 . 1 . . 316 . . 95 GLY CA . 26583 1 304 . 1 1 95 95 GLY N N 15 104.694 0.008 . 1 . . 4 . . 95 GLY N . 26583 1 305 . 1 1 96 96 GLY H H 1 8.218 0.003 . 1 . . 208 . . 96 GLY H . 26583 1 306 . 1 1 96 96 GLY CA C 13 45.809 0.007 . 1 . . 583 . . 96 GLY CA . 26583 1 307 . 1 1 96 96 GLY N N 15 113.224 0.027 . 1 . . 85 . . 96 GLY N . 26583 1 308 . 1 1 97 97 GLY H H 1 9.705 0.004 . 1 . . 581 . . 97 GLY H . 26583 1 309 . 1 1 97 97 GLY CA C 13 48.644 0.015 . 1 . . 508 . . 97 GLY CA . 26583 1 310 . 1 1 97 97 GLY N N 15 111.676 0.03 . 1 . . 582 . . 97 GLY N . 26583 1 311 . 1 1 98 98 ARG H H 1 9.448 0.003 . 1 . . 116 . . 98 ARG H . 26583 1 312 . 1 1 98 98 ARG CA C 13 57.988 0.002 . 1 . . 424 . . 98 ARG CA . 26583 1 313 . 1 1 98 98 ARG CB C 13 29.589 0.007 . 1 . . 423 . . 98 ARG CB . 26583 1 314 . 1 1 98 98 ARG N N 15 122.026 0.016 . 1 . . 117 . . 98 ARG N . 26583 1 315 . 1 1 99 99 VAL H H 1 7.382 0.004 . 1 . . 219 . . 99 VAL H . 26583 1 316 . 1 1 99 99 VAL CA C 13 67.589 0.063 . 1 . . 422 . . 99 VAL CA . 26583 1 317 . 1 1 99 99 VAL CB C 13 31.043 0.009 . 1 . . 421 . . 99 VAL CB . 26583 1 318 . 1 1 99 99 VAL N N 15 122.498 0.0 . 1 . . 220 . . 99 VAL N . 26583 1 319 . 1 1 100 100 TYR H H 1 9.660 0.002 . 1 . . 196 . . 100 TYR H . 26583 1 320 . 1 1 100 100 TYR CA C 13 59.695 0.124 . 1 . . 298 . . 100 TYR CA . 26583 1 321 . 1 1 100 100 TYR CB C 13 37.204 0.039 . 1 . . 386 . . 100 TYR CB . 26583 1 322 . 1 1 100 100 TYR N N 15 120.195 0.003 . 1 . . 197 . . 100 TYR N . 26583 1 323 . 1 1 101 101 GLU H H 1 8.260 0.002 . 1 . . 383 . . 101 GLU H . 26583 1 324 . 1 1 101 101 GLU CB C 13 29.286 0.026 . 1 . . 299 . . 101 GLU CB . 26583 1 325 . 1 1 101 101 GLU N N 15 116.190 0.019 . 1 . . 384 . . 101 GLU N . 26583 1 326 . 1 1 102 102 GLN H H 1 7.364 0.004 . 1 . . 247 . . 102 GLN H . 26583 1 327 . 1 1 102 102 GLN CA C 13 57.521 0.043 . 1 . . 313 . . 102 GLN CA . 26583 1 328 . 1 1 102 102 GLN CB C 13 32.224 0.018 . 1 . . 312 . . 102 GLN CB . 26583 1 329 . 1 1 102 102 GLN N N 15 114.503 0.033 . 1 . . 248 . . 102 GLN N . 26583 1 330 . 1 1 103 103 PHE H H 1 8.085 0.001 . 1 . . 65 . . 103 PHE H . 26583 1 331 . 1 1 103 103 PHE CA C 13 60.280 0.006 . 1 . . 460 . . 103 PHE CA . 26583 1 332 . 1 1 103 103 PHE CB C 13 41.010 0.039 . 1 . . 459 . . 103 PHE CB . 26583 1 333 . 1 1 103 103 PHE N N 15 113.587 0.018 . 1 . . 66 . . 103 PHE N . 26583 1 334 . 1 1 104 104 LEU H H 1 8.525 0.002 . 1 . . 215 . . 104 LEU H . 26583 1 335 . 1 1 104 104 LEU N N 15 123.560 0.011 . 1 . . 216 . . 104 LEU N . 26583 1 336 . 1 1 106 106 LYS H H 1 7.442 0.005 . 1 . . 118 . . 106 LYS H . 26583 1 337 . 1 1 106 106 LYS CA C 13 54.886 0.033 . 1 . . 441 . . 106 LYS CA . 26583 1 338 . 1 1 106 106 LYS CB C 13 34.251 0.003 . 1 . . 440 . . 106 LYS CB . 26583 1 339 . 1 1 106 106 LYS N N 15 112.999 0.042 . 1 . . 119 . . 106 LYS N . 26583 1 340 . 1 1 107 107 ALA H H 1 8.037 0.001 . 1 . . 61 . . 107 ALA H . 26583 1 341 . 1 1 107 107 ALA CA C 13 52.078 0.016 . 1 . . 416 . . 107 ALA CA . 26583 1 342 . 1 1 107 107 ALA CB C 13 20.551 0.007 . 1 . . 415 . . 107 ALA CB . 26583 1 343 . 1 1 107 107 ALA N N 15 122.780 0.008 . 1 . . 62 . . 107 ALA N . 26583 1 344 . 1 1 108 108 GLN H H 1 9.292 0.002 . 1 . . 160 . . 108 GLN H . 26583 1 345 . 1 1 108 108 GLN CA C 13 55.024 0.012 . 1 . . 353 . . 108 GLN CA . 26583 1 346 . 1 1 108 108 GLN CB C 13 31.019 0.021 . 1 . . 354 . . 108 GLN CB . 26583 1 347 . 1 1 108 108 GLN N N 15 118.189 0.007 . 1 . . 161 . . 108 GLN N . 26583 1 348 . 1 1 109 109 LYS H H 1 7.811 0.003 . 1 . . 261 . . 109 LYS H . 26583 1 349 . 1 1 109 109 LYS CA C 13 55.710 0.017 . 1 . . 492 . . 109 LYS CA . 26583 1 350 . 1 1 109 109 LYS CB C 13 36.321 0.023 . 1 . . 491 . . 109 LYS CB . 26583 1 351 . 1 1 109 109 LYS N N 15 120.494 0.009 . 1 . . 262 . . 109 LYS N . 26583 1 352 . 1 1 110 110 LEU H H 1 9.050 0.002 . 1 . . 174 . . 110 LEU H . 26583 1 353 . 1 1 110 110 LEU CA C 13 52.655 0.02 . 1 . . 505 . . 110 LEU CA . 26583 1 354 . 1 1 110 110 LEU CB C 13 43.884 0.003 . 1 . . 504 . . 110 LEU CB . 26583 1 355 . 1 1 110 110 LEU N N 15 122.182 0.004 . 1 . . 175 . . 110 LEU N . 26583 1 356 . 1 1 111 111 TYR H H 1 9.358 0.002 . 1 . . 59 . . 111 TYR H . 26583 1 357 . 1 1 111 111 TYR CA C 13 55.703 0.022 . 1 . . 514 . . 111 TYR CA . 26583 1 358 . 1 1 111 111 TYR CB C 13 38.047 0.019 . 1 . . 513 . . 111 TYR CB . 26583 1 359 . 1 1 111 111 TYR N N 15 121.838 0.011 . 1 . . 60 . . 111 TYR N . 26583 1 360 . 1 1 112 112 LEU H H 1 9.786 0.002 . 1 . . 249 . . 112 LEU H . 26583 1 361 . 1 1 112 112 LEU CA C 13 52.390 0.017 . 1 . . 375 . . 112 LEU CA . 26583 1 362 . 1 1 112 112 LEU CB C 13 44.167 0.017 . 1 . . 376 . . 112 LEU CB . 26583 1 363 . 1 1 112 112 LEU N N 15 123.691 0.009 . 1 . . 250 . . 112 LEU N . 26583 1 364 . 1 1 113 113 THR H H 1 8.109 0.003 . 1 . . 211 . . 113 THR H . 26583 1 365 . 1 1 113 113 THR CA C 13 59.835 0.01 . 1 . . 554 . . 113 THR CA . 26583 1 366 . 1 1 113 113 THR CB C 13 68.561 0.02 . 1 . . 555 . . 113 THR CB . 26583 1 367 . 1 1 113 113 THR N N 15 118.232 0.013 . 1 . . 212 . . 113 THR N . 26583 1 368 . 1 1 114 114 HIS H H 1 9.261 0.003 . 1 . . 241 . . 114 HIS H . 26583 1 369 . 1 1 114 114 HIS CA C 13 54.541 0.032 . 1 . . 547 . . 114 HIS CA . 26583 1 370 . 1 1 114 114 HIS CB C 13 30.431 0.011 . 1 . . 546 . . 114 HIS CB . 26583 1 371 . 1 1 114 114 HIS N N 15 126.969 0.001 . 1 . . 242 . . 114 HIS N . 26583 1 372 . 1 1 115 115 ILE H H 1 9.126 0.003 . 1 . . 184 . . 115 ILE H . 26583 1 373 . 1 1 115 115 ILE CA C 13 60.870 0.003 . 1 . . 563 . . 115 ILE CA . 26583 1 374 . 1 1 115 115 ILE CB C 13 39.164 0.015 . 1 . . 562 . . 115 ILE CB . 26583 1 375 . 1 1 115 115 ILE N N 15 127.980 0.013 . 1 . . 185 . . 115 ILE N . 26583 1 376 . 1 1 116 116 ASP H H 1 8.137 0.003 . 1 . . 235 . . 116 ASP H . 26583 1 377 . 1 1 116 116 ASP CA C 13 53.276 0.005 . 1 . . 521 . . 116 ASP CA . 26583 1 378 . 1 1 116 116 ASP CB C 13 38.118 0.091 . 1 . . 520 . . 116 ASP CB . 26583 1 379 . 1 1 116 116 ASP N N 15 129.176 0.007 . 1 . . 236 . . 116 ASP N . 26583 1 380 . 1 1 117 117 ALA H H 1 8.149 0.002 . 1 . . 49 . . 117 ALA H . 26583 1 381 . 1 1 117 117 ALA CA C 13 50.628 0.007 . 1 . . 461 . . 117 ALA CA . 26583 1 382 . 1 1 117 117 ALA CB C 13 21.603 0.024 . 1 . . 462 . . 117 ALA CB . 26583 1 383 . 1 1 117 117 ALA N N 15 125.573 0.017 . 1 . . 50 . . 117 ALA N . 26583 1 384 . 1 1 118 118 GLU H H 1 8.615 0.003 . 1 . . 31 . . 118 GLU H . 26583 1 385 . 1 1 118 118 GLU CA C 13 55.217 0.016 . 1 . . 470 . . 118 GLU CA . 26583 1 386 . 1 1 118 118 GLU CB C 13 29.325 0.058 . 1 . . 469 . . 118 GLU CB . 26583 1 387 . 1 1 118 118 GLU N N 15 123.076 0.005 . 1 . . 32 . . 118 GLU N . 26583 1 388 . 1 1 119 119 VAL H H 1 8.690 0.004 . 1 . . 9 . . 119 VAL H . 26583 1 389 . 1 1 119 119 VAL CA C 13 59.677 0.0 . 1 . . 530 . . 119 VAL CA . 26583 1 390 . 1 1 119 119 VAL CB C 13 34.827 0.039 . 1 . . 529 . . 119 VAL CB . 26583 1 391 . 1 1 119 119 VAL N N 15 123.614 0.002 . 1 . . 10 . . 119 VAL N . 26583 1 392 . 1 1 120 120 GLU H H 1 8.562 0.002 . 1 . . 108 . . 120 GLU H . 26583 1 393 . 1 1 120 120 GLU CA C 13 55.399 0.044 . 1 . . 318 . . 120 GLU CA . 26583 1 394 . 1 1 120 120 GLU CB C 13 29.232 0.051 . 1 . . 317 . . 120 GLU CB . 26583 1 395 . 1 1 120 120 GLU N N 15 125.956 0.0 . 1 . . 109 . . 120 GLU N . 26583 1 396 . 1 1 121 121 GLY H H 1 8.136 0.001 . 1 . . 164 . . 121 GLY H . 26583 1 397 . 1 1 121 121 GLY CA C 13 44.921 0.005 . 1 . . 385 . . 121 GLY CA . 26583 1 398 . 1 1 121 121 GLY N N 15 110.818 0.022 . 1 . . 165 . . 121 GLY N . 26583 1 399 . 1 1 122 122 ASP H H 1 8.206 0.004 . 1 . . 75 . . 122 ASP H . 26583 1 400 . 1 1 122 122 ASP CA C 13 53.177 0.076 . 1 . . 585 . . 122 ASP CA . 26583 1 401 . 1 1 122 122 ASP CB C 13 41.550 0.009 . 1 . . 584 . . 122 ASP CB . 26583 1 402 . 1 1 122 122 ASP N N 15 117.240 0.02 . 1 . . 76 . . 122 ASP N . 26583 1 403 . 1 1 123 123 THR H H 1 8.033 0.001 . 1 . . 94 . . 123 THR H . 26583 1 404 . 1 1 123 123 THR CA C 13 61.490 0.028 . 1 . . 473 . . 123 THR CA . 26583 1 405 . 1 1 123 123 THR CB C 13 69.638 0.058 . 1 . . 474 . . 123 THR CB . 26583 1 406 . 1 1 123 123 THR N N 15 116.712 0.01 . 1 . . 95 . . 123 THR N . 26583 1 407 . 1 1 124 124 HIS H H 1 8.733 0.002 . 1 . . 140 . . 124 HIS H . 26583 1 408 . 1 1 124 124 HIS CA C 13 53.890 0.001 . 1 . . 550 . . 124 HIS CA . 26583 1 409 . 1 1 124 124 HIS CB C 13 31.709 0.08 . 1 . . 548 . . 124 HIS CB . 26583 1 410 . 1 1 124 124 HIS N N 15 121.505 0.019 . 1 . . 141 . . 124 HIS N . 26583 1 411 . 1 1 125 125 PHE H H 1 9.179 0.003 . 1 . . 170 . . 125 PHE H . 26583 1 412 . 1 1 125 125 PHE N N 15 125.188 0.012 . 1 . . 171 . . 125 PHE N . 26583 1 413 . 1 1 127 127 ASP H H 1 8.038 0.001 . 1 . . 124 . . 127 ASP H . 26583 1 414 . 1 1 127 127 ASP CA C 13 54.472 0.073 . 1 . . 477 . . 127 ASP CA . 26583 1 415 . 1 1 127 127 ASP CB C 13 40.319 0.086 . 1 . . 338 . . 127 ASP CB . 26583 1 416 . 1 1 127 127 ASP N N 15 117.904 0.0 . 1 . . 125 . . 127 ASP N . 26583 1 417 . 1 1 128 128 TYR H H 1 7.314 0.004 . 1 . . 1 . . 128 TYR H . 26583 1 418 . 1 1 128 128 TYR CB C 13 38.558 0.0 . 1 . . 479 . . 128 TYR CB . 26583 1 419 . 1 1 128 128 TYR N N 15 118.698 0.003 . 1 . . 2 . . 128 TYR N . 26583 1 420 . 1 1 129 129 GLU H H 1 8.967 0.0 . 1 . . 39 . . 129 GLU H . 26583 1 421 . 1 1 129 129 GLU N N 15 124.174 0.012 . 1 . . 40 . . 129 GLU N . 26583 1 422 . 1 1 131 131 ASP H H 1 8.859 0.003 . 1 . . 37 . . 131 ASP H . 26583 1 423 . 1 1 131 131 ASP CA C 13 55.938 0.047 . 1 . . 378 . . 131 ASP CA . 26583 1 424 . 1 1 131 131 ASP CB C 13 39.806 0.015 . 1 . . 377 . . 131 ASP CB . 26583 1 425 . 1 1 131 131 ASP N N 15 114.524 0.001 . 1 . . 38 . . 131 ASP N . 26583 1 426 . 1 1 132 132 ASP H H 1 8.107 0.002 . 1 . . 69 . . 132 ASP H . 26583 1 427 . 1 1 132 132 ASP CA C 13 54.469 0.026 . 1 . . 348 . . 132 ASP CA . 26583 1 428 . 1 1 132 132 ASP CB C 13 41.505 0.051 . 1 . . 347 . . 132 ASP CB . 26583 1 429 . 1 1 132 132 ASP N N 15 117.700 0.004 . 1 . . 70 . . 132 ASP N . 26583 1 430 . 1 1 133 133 TRP H H 1 7.694 0.003 . 1 . . 255 . . 133 TRP H . 26583 1 431 . 1 1 133 133 TRP CA C 13 55.657 0.03 . 1 . . 510 . . 133 TRP CA . 26583 1 432 . 1 1 133 133 TRP CB C 13 33.123 0.016 . 1 . . 509 . . 133 TRP CB . 26583 1 433 . 1 1 133 133 TRP N N 15 119.710 0.005 . 1 . . 256 . . 133 TRP N . 26583 1 434 . 1 1 134 134 GLU H H 1 9.506 0.002 . 1 . . 86 . . 134 GLU H . 26583 1 435 . 1 1 134 134 GLU CA C 13 53.875 0.007 . 1 . . 493 . . 134 GLU CA . 26583 1 436 . 1 1 134 134 GLU CB C 13 32.126 0.036 . 1 . . 494 . . 134 GLU CB . 26583 1 437 . 1 1 134 134 GLU N N 15 123.296 0.006 . 1 . . 87 . . 134 GLU N . 26583 1 438 . 1 1 135 135 SER H H 1 9.069 0.001 . 1 . . 5 . . 135 SER H . 26583 1 439 . 1 1 135 135 SER CA C 13 58.091 0.084 . 1 . . 489 . . 135 SER CA . 26583 1 440 . 1 1 135 135 SER CB C 13 61.551 0.036 . 1 . . 490 . . 135 SER CB . 26583 1 441 . 1 1 135 135 SER N N 15 121.737 0.01 . 1 . . 6 . . 135 SER N . 26583 1 442 . 1 1 136 136 VAL H H 1 8.990 0.002 . 1 . . 71 . . 136 VAL H . 26583 1 443 . 1 1 136 136 VAL CA C 13 60.819 0.014 . 1 . . 437 . . 136 VAL CA . 26583 1 444 . 1 1 136 136 VAL CB C 13 31.930 0.011 . 1 . . 436 . . 136 VAL CB . 26583 1 445 . 1 1 136 136 VAL N N 15 122.170 0.009 . 1 . . 72 . . 136 VAL N . 26583 1 446 . 1 1 137 137 PHE H H 1 7.905 0.002 . 1 . . 126 . . 137 PHE H . 26583 1 447 . 1 1 137 137 PHE CA C 13 57.949 0.012 . 1 . . 343 . . 137 PHE CA . 26583 1 448 . 1 1 137 137 PHE CB C 13 42.619 0.064 . 1 . . 342 . . 137 PHE CB . 26583 1 449 . 1 1 137 137 PHE N N 15 123.680 0.001 . 1 . . 127 . . 137 PHE N . 26583 1 450 . 1 1 138 138 SER H H 1 7.577 0.002 . 1 . . 150 . . 138 SER H . 26583 1 451 . 1 1 138 138 SER CA C 13 56.552 0.0 . 1 . . 533 . . 138 SER CA . 26583 1 452 . 1 1 138 138 SER CB C 13 64.306 0.057 . 1 . . 534 . . 138 SER CB . 26583 1 453 . 1 1 138 138 SER N N 15 119.769 0.006 . 1 . . 151 . . 138 SER N . 26583 1 454 . 1 1 139 139 GLU H H 1 8.674 0.002 . 1 . . 267 . . 139 GLU H . 26583 1 455 . 1 1 139 139 GLU CA C 13 56.002 0.022 . 1 . . 532 . . 139 GLU CA . 26583 1 456 . 1 1 139 139 GLU CB C 13 34.474 0.027 . 1 . . 531 . . 139 GLU CB . 26583 1 457 . 1 1 139 139 GLU N N 15 125.648 0.018 . 1 . . 268 . . 139 GLU N . 26583 1 458 . 1 1 140 140 PHE H H 1 8.586 0.002 . 1 . . 237 . . 140 PHE H . 26583 1 459 . 1 1 140 140 PHE CA C 13 57.974 0.017 . 1 . . 447 . . 140 PHE CA . 26583 1 460 . 1 1 140 140 PHE CB C 13 40.056 0.038 . 1 . . 446 . . 140 PHE CB . 26583 1 461 . 1 1 140 140 PHE N N 15 128.648 0.003 . 1 . . 238 . . 140 PHE N . 26583 1 462 . 1 1 141 141 HIS H H 1 8.074 0.002 . 1 . . 444 . . 141 HIS H . 26583 1 463 . 1 1 141 141 HIS CA C 13 53.857 0.012 . 1 . . 371 . . 141 HIS CA . 26583 1 464 . 1 1 141 141 HIS CB C 13 31.281 0.01 . 1 . . 372 . . 141 HIS CB . 26583 1 465 . 1 1 141 141 HIS N N 15 123.105 0.002 . 1 . . 445 . . 141 HIS N . 26583 1 466 . 1 1 142 142 ASP H H 1 8.065 0.001 . 1 . . 47 . . 142 ASP H . 26583 1 467 . 1 1 142 142 ASP CA C 13 52.694 0.017 . 1 . . 443 . . 142 ASP CA . 26583 1 468 . 1 1 142 142 ASP CB C 13 42.118 0.005 . 1 . . 442 . . 142 ASP CB . 26583 1 469 . 1 1 142 142 ASP N N 15 120.550 0.012 . 1 . . 48 . . 142 ASP N . 26583 1 470 . 1 1 143 143 ALA H H 1 8.061 0.001 . 1 . . 182 . . 143 ALA H . 26583 1 471 . 1 1 143 143 ALA CA C 13 52.196 0.01 . 1 . . 496 . . 143 ALA CA . 26583 1 472 . 1 1 143 143 ALA CB C 13 18.107 0.016 . 1 . . 495 . . 143 ALA CB . 26583 1 473 . 1 1 143 143 ALA N N 15 122.990 0.006 . 1 . . 183 . . 143 ALA N . 26583 1 474 . 1 1 144 144 ASP H H 1 9.077 0.002 . 1 . . 81 . . 144 ASP H . 26583 1 475 . 1 1 144 144 ASP CA C 13 52.728 0.004 . 1 . . 382 . . 144 ASP CA . 26583 1 476 . 1 1 144 144 ASP CB C 13 40.898 0.03 . 1 . . 381 . . 144 ASP CB . 26583 1 477 . 1 1 144 144 ASP N N 15 121.369 0.003 . 1 . . 82 . . 144 ASP N . 26583 1 478 . 1 1 145 145 ALA H H 1 8.148 0.003 . 1 . . 379 . . 145 ALA H . 26583 1 479 . 1 1 145 145 ALA CA C 13 54.396 0.061 . 1 . . 314 . . 145 ALA CA . 26583 1 480 . 1 1 145 145 ALA CB C 13 17.823 0.086 . 1 . . 315 . . 145 ALA CB . 26583 1 481 . 1 1 145 145 ALA N N 15 117.737 0.009 . 1 . . 380 . . 145 ALA N . 26583 1 482 . 1 1 146 146 GLN H H 1 8.109 0.003 . 1 . . 310 . . 146 GLN H . 26583 1 483 . 1 1 146 146 GLN CA C 13 56.252 0.013 . 1 . . 396 . . 146 GLN CA . 26583 1 484 . 1 1 146 146 GLN CB C 13 30.512 0.09 . 1 . . 397 . . 146 GLN CB . 26583 1 485 . 1 1 146 146 GLN N N 15 113.491 0.011 . 1 . . 311 . . 146 GLN N . 26583 1 486 . 1 1 147 147 ASN H H 1 8.405 0.003 . 1 . . 35 . . 147 ASN H . 26583 1 487 . 1 1 147 147 ASN CA C 13 52.583 0.025 . 1 . . 400 . . 147 ASN CA . 26583 1 488 . 1 1 147 147 ASN CB C 13 40.667 0.01 . 1 . . 401 . . 147 ASN CB . 26583 1 489 . 1 1 147 147 ASN N N 15 119.627 0.014 . 1 . . 36 . . 147 ASN N . 26583 1 490 . 1 1 148 148 SER H H 1 8.593 0.003 . 1 . . 146 . . 148 SER H . 26583 1 491 . 1 1 148 148 SER CA C 13 61.505 0.023 . 1 . . 335 . . 148 SER CA . 26583 1 492 . 1 1 148 148 SER CB C 13 63.263 0.005 . 1 . . 336 . . 148 SER CB . 26583 1 493 . 1 1 148 148 SER N N 15 117.816 0.003 . 1 . . 147 . . 148 SER N . 26583 1 494 . 1 1 149 149 HIS H H 1 7.196 0.003 . 1 . . 98 . . 149 HIS H . 26583 1 495 . 1 1 149 149 HIS CA C 13 55.613 0.011 . 1 . . 320 . . 149 HIS CA . 26583 1 496 . 1 1 149 149 HIS CB C 13 35.333 0.023 . 1 . . 321 . . 149 HIS CB . 26583 1 497 . 1 1 149 149 HIS N N 15 120.013 0.011 . 1 . . 99 . . 149 HIS N . 26583 1 498 . 1 1 150 150 SER H H 1 8.606 0.002 . 1 . . 27 . . 150 SER H . 26583 1 499 . 1 1 150 150 SER CA C 13 58.242 0.062 . 1 . . 304 . . 150 SER CA . 26583 1 500 . 1 1 150 150 SER N N 15 112.995 0.03 . 1 . . 28 . . 150 SER N . 26583 1 501 . 1 1 151 151 TYR H H 1 7.632 0.004 . 1 . . 194 . . 151 TYR H . 26583 1 502 . 1 1 151 151 TYR CA C 13 54.447 0.028 . 1 . . 528 . . 151 TYR CA . 26583 1 503 . 1 1 151 151 TYR CB C 13 38.692 0.018 . 1 . . 395 . . 151 TYR CB . 26583 1 504 . 1 1 151 151 TYR N N 15 115.578 0.014 . 1 . . 195 . . 151 TYR N . 26583 1 505 . 1 1 152 152 CYS H H 1 8.368 0.004 . 1 . . 57 . . 152 CYS H . 26583 1 506 . 1 1 152 152 CYS CB C 13 29.649 0.08 . 1 . . 527 . . 152 CYS CB . 26583 1 507 . 1 1 152 152 CYS N N 15 119.085 0.01 . 1 . . 58 . . 152 CYS N . 26583 1 508 . 1 1 153 153 PHE H H 1 8.372 0.003 . 1 . . 245 . . 153 PHE H . 26583 1 509 . 1 1 153 153 PHE CA C 13 55.008 0.02 . 1 . . 517 . . 153 PHE CA . 26583 1 510 . 1 1 153 153 PHE CB C 13 39.816 0.0 . 1 . . 516 . . 153 PHE CB . 26583 1 511 . 1 1 153 153 PHE N N 15 128.204 0.016 . 1 . . 246 . . 153 PHE N . 26583 1 512 . 1 1 154 154 GLU H H 1 9.855 0.002 . 1 . . 154 . . 154 GLU H . 26583 1 513 . 1 1 154 154 GLU CA C 13 54.434 0.03 . 1 . . 471 . . 154 GLU CA . 26583 1 514 . 1 1 154 154 GLU N N 15 124.122 0.022 . 1 . . 155 . . 154 GLU N . 26583 1 515 . 1 1 155 155 ILE H H 1 8.695 0.003 . 1 . . 259 . . 155 ILE H . 26583 1 516 . 1 1 155 155 ILE CA C 13 59.682 0.027 . 1 . . 553 . . 155 ILE CA . 26583 1 517 . 1 1 155 155 ILE CB C 13 40.015 0.01 . 1 . . 552 . . 155 ILE CB . 26583 1 518 . 1 1 155 155 ILE N N 15 123.994 0.009 . 1 . . 260 . . 155 ILE N . 26583 1 519 . 1 1 156 156 LEU H H 1 9.178 0.002 . 1 . . 33 . . 156 LEU H . 26583 1 520 . 1 1 156 156 LEU CA C 13 53.259 0.043 . 1 . . 418 . . 156 LEU CA . 26583 1 521 . 1 1 156 156 LEU CB C 13 45.112 0.0 . 1 . . 417 . . 156 LEU CB . 26583 1 522 . 1 1 156 156 LEU N N 15 125.963 0.006 . 1 . . 34 . . 156 LEU N . 26583 1 523 . 1 1 157 157 GLU H H 1 9.317 0.003 . 1 . . 128 . . 157 GLU H . 26583 1 524 . 1 1 157 157 GLU CA C 13 54.251 0.03 . 1 . . 524 . . 157 GLU CA . 26583 1 525 . 1 1 157 157 GLU CB C 13 33.314 0.041 . 1 . . 523 . . 157 GLU CB . 26583 1 526 . 1 1 157 157 GLU N N 15 119.966 0.009 . 1 . . 129 . . 157 GLU N . 26583 1 527 . 1 1 158 158 ARG H H 1 8.193 0.003 . 1 . . 7 . . 158 ARG H . 26583 1 528 . 1 1 158 158 ARG CA C 13 56.634 0.106 . 1 . . 566 . . 158 ARG CA . 26583 1 529 . 1 1 158 158 ARG N N 15 127.222 0.002 . 1 . . 8 . . 158 ARG N . 26583 1 530 . 1 1 159 159 ARG H H 1 8.015 0.002 . 1 . . 206 . . 159 ARG H . 26583 1 531 . 1 1 159 159 ARG N N 15 131.809 0.027 . 1 . . 207 . . 159 ARG N . 26583 1 stop_ save_