data_26584 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26584 _Entry.Title ; Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:FOLATE: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. . . 26584 2 Jane Dyson . H. . . 26584 3 Robyn Stanfield . L. . . 26584 4 Bryn Fenwick . R. . . 26584 5 David Oyen . . . . 26584 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' . 26584 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26584 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 229 26584 '15N chemical shifts' 139 26584 '1H chemical shifts' 139 26584 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 . 26584 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26583 'Backbone 1H, 13C and 15N chemical shift assignments for the ternary L28F ecDHFR:TETRAHYDROFOLATE:NADP+ complex' 26584 BMRB 26585 'Backbone 1H, 13C and 15N chemical shift assignments for the binary L28F ecDHFR:NADPH complex' 26584 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 26584 _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. . . . 26584 1 2 'R Bryn' Fenwick R. B. . . 26584 1 3 Phillip Aoto P. C. . . 26584 1 4 Robyn Stanfield R. L. . . 26584 1 5 Ian Wilson I. A. . . 26584 1 6 'H Jane' Dyson H. J. . . 26584 1 7 Peter Wright P. E. . . 26584 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26584 _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 . . . 26584 1 2 'NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE' 2 $entity_NAP B . no native no no . . . 26584 1 3 'FOLIC ACID' 3 $entity_FOL C . no native no no . . . 26584 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrofolate_reductase _Entity.Sf_category entity _Entity.Sf_framecode dihydrofolate_reductase _Entity.Entry_ID 26584 _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 . 26584 1 2 . ILE . 26584 1 3 . SER . 26584 1 4 . LEU . 26584 1 5 . ILE . 26584 1 6 . ALA . 26584 1 7 . ALA . 26584 1 8 . LEU . 26584 1 9 . ALA . 26584 1 10 . VAL . 26584 1 11 . ASP . 26584 1 12 . ARG . 26584 1 13 . VAL . 26584 1 14 . ILE . 26584 1 15 . GLY . 26584 1 16 . MET . 26584 1 17 . GLU . 26584 1 18 . ASN . 26584 1 19 . ALA . 26584 1 20 . MET . 26584 1 21 . PRO . 26584 1 22 . TRP . 26584 1 23 . ASN . 26584 1 24 . LEU . 26584 1 25 . PRO . 26584 1 26 . ALA . 26584 1 27 . ASP . 26584 1 28 . PHE . 26584 1 29 . ALA . 26584 1 30 . TRP . 26584 1 31 . PHE . 26584 1 32 . LYS . 26584 1 33 . ARG . 26584 1 34 . ASN . 26584 1 35 . THR . 26584 1 36 . LEU . 26584 1 37 . ASN . 26584 1 38 . LYS . 26584 1 39 . PRO . 26584 1 40 . VAL . 26584 1 41 . ILE . 26584 1 42 . MET . 26584 1 43 . GLY . 26584 1 44 . ARG . 26584 1 45 . HIS . 26584 1 46 . THR . 26584 1 47 . TRP . 26584 1 48 . GLU . 26584 1 49 . SER . 26584 1 50 . ILE . 26584 1 51 . GLY . 26584 1 52 . ARG . 26584 1 53 . PRO . 26584 1 54 . LEU . 26584 1 55 . PRO . 26584 1 56 . GLY . 26584 1 57 . ARG . 26584 1 58 . LYS . 26584 1 59 . ASN . 26584 1 60 . ILE . 26584 1 61 . ILE . 26584 1 62 . LEU . 26584 1 63 . SER . 26584 1 64 . SER . 26584 1 65 . GLN . 26584 1 66 . PRO . 26584 1 67 . GLY . 26584 1 68 . THR . 26584 1 69 . ASP . 26584 1 70 . ASP . 26584 1 71 . ARG . 26584 1 72 . VAL . 26584 1 73 . THR . 26584 1 74 . TRP . 26584 1 75 . VAL . 26584 1 76 . LYS . 26584 1 77 . SER . 26584 1 78 . VAL . 26584 1 79 . ASP . 26584 1 80 . GLU . 26584 1 81 . ALA . 26584 1 82 . ILE . 26584 1 83 . ALA . 26584 1 84 . ALA . 26584 1 85 . CYS . 26584 1 86 . GLY . 26584 1 87 . ASP . 26584 1 88 . VAL . 26584 1 89 . PRO . 26584 1 90 . GLU . 26584 1 91 . ILE . 26584 1 92 . MET . 26584 1 93 . VAL . 26584 1 94 . ILE . 26584 1 95 . GLY . 26584 1 96 . GLY . 26584 1 97 . GLY . 26584 1 98 . ARG . 26584 1 99 . VAL . 26584 1 100 . TYR . 26584 1 101 . GLU . 26584 1 102 . GLN . 26584 1 103 . PHE . 26584 1 104 . LEU . 26584 1 105 . PRO . 26584 1 106 . LYS . 26584 1 107 . ALA . 26584 1 108 . GLN . 26584 1 109 . LYS . 26584 1 110 . LEU . 26584 1 111 . TYR . 26584 1 112 . LEU . 26584 1 113 . THR . 26584 1 114 . HIS . 26584 1 115 . ILE . 26584 1 116 . ASP . 26584 1 117 . ALA . 26584 1 118 . GLU . 26584 1 119 . VAL . 26584 1 120 . GLU . 26584 1 121 . GLY . 26584 1 122 . ASP . 26584 1 123 . THR . 26584 1 124 . HIS . 26584 1 125 . PHE . 26584 1 126 . PRO . 26584 1 127 . ASP . 26584 1 128 . TYR . 26584 1 129 . GLU . 26584 1 130 . PRO . 26584 1 131 . ASP . 26584 1 132 . ASP . 26584 1 133 . TRP . 26584 1 134 . GLU . 26584 1 135 . SER . 26584 1 136 . VAL . 26584 1 137 . PHE . 26584 1 138 . SER . 26584 1 139 . GLU . 26584 1 140 . PHE . 26584 1 141 . HIS . 26584 1 142 . ASP . 26584 1 143 . ALA . 26584 1 144 . ASP . 26584 1 145 . ALA . 26584 1 146 . GLN . 26584 1 147 . ASN . 26584 1 148 . SER . 26584 1 149 . HIS . 26584 1 150 . SER . 26584 1 151 . TYR . 26584 1 152 . CYS . 26584 1 153 . PHE . 26584 1 154 . GLU . 26584 1 155 . ILE . 26584 1 156 . LEU . 26584 1 157 . GLU . 26584 1 158 . ARG . 26584 1 159 . ARG . 26584 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 26584 1 . ILE 2 2 26584 1 . SER 3 3 26584 1 . LEU 4 4 26584 1 . ILE 5 5 26584 1 . ALA 6 6 26584 1 . ALA 7 7 26584 1 . LEU 8 8 26584 1 . ALA 9 9 26584 1 . VAL 10 10 26584 1 . ASP 11 11 26584 1 . ARG 12 12 26584 1 . VAL 13 13 26584 1 . ILE 14 14 26584 1 . GLY 15 15 26584 1 . MET 16 16 26584 1 . GLU 17 17 26584 1 . ASN 18 18 26584 1 . ALA 19 19 26584 1 . MET 20 20 26584 1 . PRO 21 21 26584 1 . TRP 22 22 26584 1 . ASN 23 23 26584 1 . LEU 24 24 26584 1 . PRO 25 25 26584 1 . ALA 26 26 26584 1 . ASP 27 27 26584 1 . PHE 28 28 26584 1 . ALA 29 29 26584 1 . TRP 30 30 26584 1 . PHE 31 31 26584 1 . LYS 32 32 26584 1 . ARG 33 33 26584 1 . ASN 34 34 26584 1 . THR 35 35 26584 1 . LEU 36 36 26584 1 . ASN 37 37 26584 1 . LYS 38 38 26584 1 . PRO 39 39 26584 1 . VAL 40 40 26584 1 . ILE 41 41 26584 1 . MET 42 42 26584 1 . GLY 43 43 26584 1 . ARG 44 44 26584 1 . HIS 45 45 26584 1 . THR 46 46 26584 1 . TRP 47 47 26584 1 . GLU 48 48 26584 1 . SER 49 49 26584 1 . ILE 50 50 26584 1 . GLY 51 51 26584 1 . ARG 52 52 26584 1 . PRO 53 53 26584 1 . LEU 54 54 26584 1 . PRO 55 55 26584 1 . GLY 56 56 26584 1 . ARG 57 57 26584 1 . LYS 58 58 26584 1 . ASN 59 59 26584 1 . ILE 60 60 26584 1 . ILE 61 61 26584 1 . LEU 62 62 26584 1 . SER 63 63 26584 1 . SER 64 64 26584 1 . GLN 65 65 26584 1 . PRO 66 66 26584 1 . GLY 67 67 26584 1 . THR 68 68 26584 1 . ASP 69 69 26584 1 . ASP 70 70 26584 1 . ARG 71 71 26584 1 . VAL 72 72 26584 1 . THR 73 73 26584 1 . TRP 74 74 26584 1 . VAL 75 75 26584 1 . LYS 76 76 26584 1 . SER 77 77 26584 1 . VAL 78 78 26584 1 . ASP 79 79 26584 1 . GLU 80 80 26584 1 . ALA 81 81 26584 1 . ILE 82 82 26584 1 . ALA 83 83 26584 1 . ALA 84 84 26584 1 . CYS 85 85 26584 1 . GLY 86 86 26584 1 . ASP 87 87 26584 1 . VAL 88 88 26584 1 . PRO 89 89 26584 1 . GLU 90 90 26584 1 . ILE 91 91 26584 1 . MET 92 92 26584 1 . VAL 93 93 26584 1 . ILE 94 94 26584 1 . GLY 95 95 26584 1 . GLY 96 96 26584 1 . GLY 97 97 26584 1 . ARG 98 98 26584 1 . VAL 99 99 26584 1 . TYR 100 100 26584 1 . GLU 101 101 26584 1 . GLN 102 102 26584 1 . PHE 103 103 26584 1 . LEU 104 104 26584 1 . PRO 105 105 26584 1 . LYS 106 106 26584 1 . ALA 107 107 26584 1 . GLN 108 108 26584 1 . LYS 109 109 26584 1 . LEU 110 110 26584 1 . TYR 111 111 26584 1 . LEU 112 112 26584 1 . THR 113 113 26584 1 . HIS 114 114 26584 1 . ILE 115 115 26584 1 . ASP 116 116 26584 1 . ALA 117 117 26584 1 . GLU 118 118 26584 1 . VAL 119 119 26584 1 . GLU 120 120 26584 1 . GLY 121 121 26584 1 . ASP 122 122 26584 1 . THR 123 123 26584 1 . HIS 124 124 26584 1 . PHE 125 125 26584 1 . PRO 126 126 26584 1 . ASP 127 127 26584 1 . TYR 128 128 26584 1 . GLU 129 129 26584 1 . PRO 130 130 26584 1 . ASP 131 131 26584 1 . ASP 132 132 26584 1 . TRP 133 133 26584 1 . GLU 134 134 26584 1 . SER 135 135 26584 1 . VAL 136 136 26584 1 . PHE 137 137 26584 1 . SER 138 138 26584 1 . GLU 139 139 26584 1 . PHE 140 140 26584 1 . HIS 141 141 26584 1 . ASP 142 142 26584 1 . ALA 143 143 26584 1 . ASP 144 144 26584 1 . ALA 145 145 26584 1 . GLN 146 146 26584 1 . ASN 147 147 26584 1 . SER 148 148 26584 1 . HIS 149 149 26584 1 . SER 150 150 26584 1 . TYR 151 151 26584 1 . CYS 152 152 26584 1 . PHE 153 153 26584 1 . GLU 154 154 26584 1 . ILE 155 155 26584 1 . LEU 156 156 26584 1 . GLU 157 157 26584 1 . ARG 158 158 26584 1 . ARG 159 159 26584 1 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 26584 _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 26584 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 26584 2 NAP 'Three letter code' 26584 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 26584 2 stop_ save_ save_entity_FOL _Entity.Sf_category entity _Entity.Sf_framecode entity_FOL _Entity.Entry_ID 26584 _Entity.ID 3 _Entity.BMRB_code FOL _Entity.Name 'FOLIC ACID' _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 FOL _Entity.Nonpolymer_comp_label $chem_comp_FOL _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 441.397 _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 'FOLIC ACID' BMRB 26584 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'FOLIC ACID' BMRB 26584 3 FOL 'Three letter code' 26584 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 FOL $chem_comp_FOL 26584 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 26584 _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' . . . . . . . . . . . 26584 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 26584 _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 . . . 26584 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 26584 _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 26584 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 26584 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 26584 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 26584 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 26584 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 26584 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 26584 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 . 26584 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 no no . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 26584 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 no no . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 26584 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 no no . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 26584 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 no no . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 26584 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 no no . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 26584 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 no no . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 26584 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 no no . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 26584 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 no no . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 26584 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 no no . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 26584 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 no no . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 26584 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 no no . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 26584 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 yes no . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 26584 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 yes no . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 26584 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 yes no . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 26584 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 yes no . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 26584 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 yes no . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 26584 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 no no . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 26584 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 yes no . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 26584 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 yes no . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 26584 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 yes no . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 26584 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 yes no . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 26584 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 26584 NAP PN PN PN NP . P . . N 0 . . . 1 no no . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 26584 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 no no . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 26584 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 no no . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 26584 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 no no . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 26584 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 no no . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 26584 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 no no . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 26584 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 no no . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 26584 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 no no . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 26584 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 no no . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 26584 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 no no . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 26584 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 no no . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 26584 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 no no . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 26584 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 yes no . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 26584 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 yes no . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 26584 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 yes no . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 26584 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 no no . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 26584 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 no no . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 26584 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 no no . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 26584 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 yes no . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 26584 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 yes no . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 26584 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 yes no . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 26584 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 no no . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 26584 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 no no . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 26584 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 no no . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 26584 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 no no . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 26584 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 no no . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 26584 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 no no . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 26584 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 no no . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 26584 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 no no . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 26584 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 no no . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 26584 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 no no . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 26584 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 no no . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 26584 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 no no . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 26584 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 no no . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 26584 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 no no . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 26584 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 no no . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 26584 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 no no . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 26584 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 no no . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 26584 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 no no . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 26584 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 no no . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 26584 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 no no . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 26584 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 no no . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 26584 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 no no . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 26584 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 no no . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 26584 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 no no . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 26584 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 no no . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 26584 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 no no . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 26584 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 no no . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 26584 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 no no . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 26584 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 no no . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 26584 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 no no . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 26584 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 26584 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 26584 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 . 26584 NAP 2 . SING PA O2A no N 2 . 26584 NAP 3 . SING PA O5B no N 3 . 26584 NAP 4 . SING PA O3 no N 4 . 26584 NAP 5 . SING O2A HOA2 no N 5 . 26584 NAP 6 . SING O5B C5B no N 6 . 26584 NAP 7 . SING C5B C4B no N 7 . 26584 NAP 8 . SING C5B H51A no N 8 . 26584 NAP 9 . SING C5B H52A no N 9 . 26584 NAP 10 . SING C4B O4B no N 10 . 26584 NAP 11 . SING C4B C3B no N 11 . 26584 NAP 12 . SING C4B H4B no N 12 . 26584 NAP 13 . SING O4B C1B no N 13 . 26584 NAP 14 . SING C3B O3B no N 14 . 26584 NAP 15 . SING C3B C2B no N 15 . 26584 NAP 16 . SING C3B H3B no N 16 . 26584 NAP 17 . SING O3B HO3A no N 17 . 26584 NAP 18 . SING C2B O2B no N 18 . 26584 NAP 19 . SING C2B C1B no N 19 . 26584 NAP 20 . SING C2B H2B no N 20 . 26584 NAP 21 . SING O2B P2B no N 21 . 26584 NAP 22 . SING C1B N9A no N 22 . 26584 NAP 23 . SING C1B H1B no N 23 . 26584 NAP 24 . SING N9A C8A yes N 24 . 26584 NAP 25 . SING N9A C4A yes N 25 . 26584 NAP 26 . DOUB C8A N7A yes N 26 . 26584 NAP 27 . SING C8A H8A no N 27 . 26584 NAP 28 . SING N7A C5A yes N 28 . 26584 NAP 29 . SING C5A C6A yes N 29 . 26584 NAP 30 . DOUB C5A C4A yes N 30 . 26584 NAP 31 . SING C6A N6A no N 31 . 26584 NAP 32 . DOUB C6A N1A yes N 32 . 26584 NAP 33 . SING N6A H61A no N 33 . 26584 NAP 34 . SING N6A H62A no N 34 . 26584 NAP 35 . SING N1A C2A yes N 35 . 26584 NAP 36 . DOUB C2A N3A yes N 36 . 26584 NAP 37 . SING C2A H2A no N 37 . 26584 NAP 38 . SING N3A C4A yes N 38 . 26584 NAP 39 . SING O3 PN no N 39 . 26584 NAP 40 . DOUB PN O1N no N 40 . 26584 NAP 41 . SING PN O2N no N 41 . 26584 NAP 42 . SING PN O5D no N 42 . 26584 NAP 43 . SING O5D C5D no N 43 . 26584 NAP 44 . SING C5D C4D no N 44 . 26584 NAP 45 . SING C5D H51N no N 45 . 26584 NAP 46 . SING C5D H52N no N 46 . 26584 NAP 47 . SING C4D O4D no N 47 . 26584 NAP 48 . SING C4D C3D no N 48 . 26584 NAP 49 . SING C4D H4D no N 49 . 26584 NAP 50 . SING O4D C1D no N 50 . 26584 NAP 51 . SING C3D O3D no N 51 . 26584 NAP 52 . SING C3D C2D no N 52 . 26584 NAP 53 . SING C3D H3D no N 53 . 26584 NAP 54 . SING O3D HO3N no N 54 . 26584 NAP 55 . SING C2D O2D no N 55 . 26584 NAP 56 . SING C2D C1D no N 56 . 26584 NAP 57 . SING C2D H2D no N 57 . 26584 NAP 58 . SING O2D HO2N no N 58 . 26584 NAP 59 . SING C1D N1N no N 59 . 26584 NAP 60 . SING C1D H1D no N 60 . 26584 NAP 61 . SING N1N C2N yes N 61 . 26584 NAP 62 . DOUB N1N C6N yes N 62 . 26584 NAP 63 . DOUB C2N C3N yes N 63 . 26584 NAP 64 . SING C2N H2N no N 64 . 26584 NAP 65 . SING C3N C7N no N 65 . 26584 NAP 66 . SING C3N C4N yes N 66 . 26584 NAP 67 . DOUB C7N O7N no N 67 . 26584 NAP 68 . SING C7N N7N no N 68 . 26584 NAP 69 . SING N7N H71N no N 69 . 26584 NAP 70 . SING N7N H72N no N 70 . 26584 NAP 71 . DOUB C4N C5N yes N 71 . 26584 NAP 72 . SING C4N H4N no N 72 . 26584 NAP 73 . SING C5N C6N yes N 73 . 26584 NAP 74 . SING C5N H5N no N 74 . 26584 NAP 75 . SING C6N H6N no N 75 . 26584 NAP 76 . DOUB P2B O1X no N 76 . 26584 NAP 77 . SING P2B O2X no N 77 . 26584 NAP 78 . SING P2B O3X no N 78 . 26584 NAP 79 . SING O2X HOP2 no N 79 . 26584 NAP 80 . SING O3X HOP3 no N 80 . 26584 NAP stop_ save_ save_chem_comp_FOL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FOL _Chem_comp.Entry_ID 26584 _Chem_comp.ID FOL _Chem_comp.Provenance PDB _Chem_comp.Name 'FOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code FOL _Chem_comp.PDB_code FOL _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 FA _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FOL _Chem_comp.Number_atoms_all 51 _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/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/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 H19 N7 O6' _Chem_comp.Formula_weight 441.397 _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 4CD2 _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/C19H19N7O6/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/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 ; InChI InChI 1.03 26584 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2N1 SMILES_CANONICAL CACTVS 3.341 26584 FOL NC1=NC(=O)c2nc(CNc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)cnc2N1 SMILES CACTVS 3.341 26584 FOL O=C(O)C(NC(=O)c1ccc(cc1)NCc2nc3c(nc2)NC(=NC3=O)N)CCC(=O)O SMILES ACDLabs 10.04 26584 FOL OVBPIULPVIDEAO-LBPRGKRZSA-N InChIKey InChI 1.03 26584 FOL c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES 'OpenEye OEToolkits' 1.5.0 26584 FOL c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cnc3c(n2)C(=O)N=C(N3)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26584 FOL 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-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26584 FOL 'N-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 26584 FOL 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 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 9.955 . 57.995 . 30.200 . -1.069 0.579 7.888 1 . 26584 FOL C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 9.906 . 57.055 . 29.224 . -0.146 -0.159 8.558 2 . 26584 FOL NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 no no . . . . 10.752 . 57.222 . 28.285 . -0.209 -0.199 9.922 3 . 26584 FOL N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 8.978 . 56.090 . 29.236 . 0.802 -0.841 7.952 4 . 26584 FOL C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 8.177 . 55.992 . 30.277 . 0.922 -0.847 6.618 5 . 26584 FOL O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 7.284 . 55.048 . 30.396 . 1.807 -1.485 6.073 6 . 26584 FOL C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 8.242 . 56.932 . 31.411 . -0.043 -0.061 5.822 7 . 26584 FOL N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 7.439 . 56.784 . 32.478 . 0.011 -0.018 4.498 8 . 26584 FOL C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 7.578 . 57.733 . 33.395 . -0.874 0.697 3.834 9 . 26584 FOL C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 8.511 . 58.751 . 33.255 . -1.860 1.403 4.512 10 . 26584 FOL N8 N8 N8 N8 . N . . N 0 . . . 1 yes no . . . . 9.345 . 58.864 . 32.244 . -1.924 1.368 5.831 11 . 26584 FOL C8A C8A C8A C8A . C . . N 0 . . . 1 yes no . . . . 9.173 . 57.960 . 31.300 . -1.040 0.652 6.511 12 . 26584 FOL C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 6.687 . 57.700 . 34.637 . -0.817 0.750 2.329 13 . 26584 FOL N10 N10 N10 N10 . N . . N 0 . . . 1 no no . . . . 6.022 . 56.471 . 34.831 . 0.300 -0.068 1.853 14 . 26584 FOL C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 7.734 . 52.635 . 35.405 . 1.060 -0.385 -2.225 15 . 26584 FOL C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 6.366 . 52.838 . 35.477 . 1.870 -1.059 -1.307 16 . 26584 FOL C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 5.823 . 54.121 . 35.322 . 1.616 -0.953 0.040 17 . 26584 FOL C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 6.630 . 55.243 . 35.059 . 0.554 -0.174 0.490 18 . 26584 FOL C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 8.005 . 55.010 . 35.019 . -0.257 0.494 -0.421 19 . 26584 FOL C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 8.501 . 53.758 . 35.220 . -0.005 0.396 -1.770 20 . 26584 FOL C C C C . C . . N 0 . . . 1 no no . . . . 8.325 . 51.302 . 35.580 . 1.330 -0.497 -3.671 21 . 26584 FOL O O O O . O . . N 0 . . . 1 no no . . . . 7.710 . 50.238 . 35.775 . 2.258 -1.176 -4.065 22 . 26584 FOL N N N N . N . . N 0 . . . 1 no no . . . . 9.608 . 51.094 . 35.612 . 0.548 0.153 -4.555 23 . 26584 FOL CA CA CA CA . C . . S 0 . . . 1 no no . . . . 10.299 . 49.867 . 35.882 . 0.816 0.042 -5.991 24 . 26584 FOL CB CB CB CB . C . . N 0 . . . 1 no no . . . . 10.308 . 48.900 . 34.685 . -0.494 0.181 -6.767 25 . 26584 FOL CG CG CG CG . C . . N 0 . . . 1 no no . . . . 8.966 . 48.247 . 34.539 . -1.459 -0.926 -6.340 26 . 26584 FOL CD CD CD CD . C . . N 0 . . . 1 no no . . . . 9.166 . 47.106 . 33.629 . -2.751 -0.789 -7.105 27 . 26584 FOL OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 no no . . . . 10.212 . 46.558 . 33.108 . -2.886 0.103 -7.908 28 . 26584 FOL OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 no no . . . . 8.166 . 46.393 . 33.207 . -3.751 -1.659 -6.893 29 . 26584 FOL CT CT CT CT . C . . N 0 . . . 1 no no . . . . 11.747 . 50.216 . 36.245 . 1.766 1.134 -6.410 30 . 26584 FOL O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 12.251 . 49.334 . 36.953 . 2.527 0.952 -7.331 31 . 26584 FOL O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 12.199 . 51.216 . 35.728 . 1.768 2.309 -5.761 32 . 26584 FOL HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 9.814 . 58.902 . 29.755 . -1.752 1.060 8.381 33 . 26584 FOL HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 no no . . . . 10.715 . 56.514 . 27.550 . 0.436 -0.722 10.422 34 . 26584 FOL HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 no no . . . . 11.695 . 57.289 . 28.665 . -0.897 0.298 10.391 35 . 26584 FOL H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 8.597 . 59.543 . 34.017 . -2.580 1.985 3.957 36 . 26584 FOL H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 7.270 . 57.977 . 35.545 . -1.750 0.366 1.916 37 . 26584 FOL H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 5.956 . 58.542 . 34.618 . -0.674 1.782 2.007 38 . 26584 FOL HN0 HN0 HN0 HN0 . H . . N 0 . . . 1 no no . . . . 5.409 . 56.344 . 34.025 . 0.863 -0.536 2.490 39 . 26584 FOL H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 5.705 . 51.973 . 35.658 . 2.695 -1.663 -1.655 40 . 26584 FOL H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . 4.731 . 54.251 . 35.409 . 2.242 -1.473 0.750 41 . 26584 FOL H15 H15 H15 H15 . H . . N 0 . . . 1 no no . . . . 8.714 . 55.832 . 34.824 . -1.081 1.097 -0.068 42 . 26584 FOL H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 9.598 . 53.645 . 35.233 . -0.633 0.918 -2.477 43 . 26584 FOL HN HN HN HN . H . . N 0 . . . 1 no no . . . . 10.110 . 51.958 . 35.410 . -0.191 0.696 -4.240 44 . 26584 FOL HA HA HA HA . H . . N 0 . . . 1 no no . . . . 9.765 . 49.348 . 36.712 . 1.262 -0.928 -6.203 45 . 26584 FOL HB1 HB1 HB1 1HB . H . . N 0 . . . 1 no no . . . . 10.631 . 49.403 . 33.744 . -0.941 1.153 -6.554 46 . 26584 FOL HB2 HB2 HB2 2HB . H . . N 0 . . . 1 no no . . . . 11.130 . 48.150 . 34.760 . -0.295 0.099 -7.835 47 . 26584 FOL HG1 HG1 HG1 1HG . H . . N 0 . . . 1 no no . . . . 8.501 . 47.963 . 35.512 . -1.013 -1.898 -6.553 48 . 26584 FOL HG2 HG2 HG2 2HG . H . . N 0 . . . 1 no no . . . . 8.164 . 48.946 . 34.205 . -1.659 -0.843 -5.272 49 . 26584 FOL HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 no no . . . . 8.295 . 45.657 . 32.620 . -4.580 -1.571 -7.383 50 . 26584 FOL HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 13.096 . 51.432 . 35.952 . 2.377 3.009 -6.030 51 . 26584 FOL 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 N1 C2 yes N 1 . 26584 FOL 2 . SING N1 C8A yes N 2 . 26584 FOL 3 . SING N1 HN1 no N 3 . 26584 FOL 4 . SING C2 NA2 no N 4 . 26584 FOL 5 . DOUB C2 N3 yes N 5 . 26584 FOL 6 . SING NA2 HN21 no N 6 . 26584 FOL 7 . SING NA2 HN22 no N 7 . 26584 FOL 8 . SING N3 C4 yes N 8 . 26584 FOL 9 . DOUB C4 O4 no N 9 . 26584 FOL 10 . SING C4 C4A yes N 10 . 26584 FOL 11 . SING C4A N5 yes N 11 . 26584 FOL 12 . DOUB C4A C8A yes N 12 . 26584 FOL 13 . DOUB N5 C6 yes N 13 . 26584 FOL 14 . SING C6 C7 yes N 14 . 26584 FOL 15 . SING C6 C9 no N 15 . 26584 FOL 16 . DOUB C7 N8 yes N 16 . 26584 FOL 17 . SING C7 H7 no N 17 . 26584 FOL 18 . SING N8 C8A yes N 18 . 26584 FOL 19 . SING C9 N10 no N 19 . 26584 FOL 20 . SING C9 H91 no N 20 . 26584 FOL 21 . SING C9 H92 no N 21 . 26584 FOL 22 . SING N10 C14 no N 22 . 26584 FOL 23 . SING N10 HN0 no N 23 . 26584 FOL 24 . DOUB C11 C12 yes N 24 . 26584 FOL 25 . SING C11 C16 yes N 25 . 26584 FOL 26 . SING C11 C no N 26 . 26584 FOL 27 . SING C12 C13 yes N 27 . 26584 FOL 28 . SING C12 H12 no N 28 . 26584 FOL 29 . DOUB C13 C14 yes N 29 . 26584 FOL 30 . SING C13 H13 no N 30 . 26584 FOL 31 . SING C14 C15 yes N 31 . 26584 FOL 32 . DOUB C15 C16 yes N 32 . 26584 FOL 33 . SING C15 H15 no N 33 . 26584 FOL 34 . SING C16 H16 no N 34 . 26584 FOL 35 . DOUB C O no N 35 . 26584 FOL 36 . SING C N no N 36 . 26584 FOL 37 . SING N CA no N 37 . 26584 FOL 38 . SING N HN no N 38 . 26584 FOL 39 . SING CA CB no N 39 . 26584 FOL 40 . SING CA CT no N 40 . 26584 FOL 41 . SING CA HA no N 41 . 26584 FOL 42 . SING CB CG no N 42 . 26584 FOL 43 . SING CB HB1 no N 43 . 26584 FOL 44 . SING CB HB2 no N 44 . 26584 FOL 45 . SING CG CD no N 45 . 26584 FOL 46 . SING CG HG1 no N 46 . 26584 FOL 47 . SING CG HG2 no N 47 . 26584 FOL 48 . DOUB CD OE1 no N 48 . 26584 FOL 49 . SING CD OE2 no N 49 . 26584 FOL 50 . SING OE2 HOE2 no N 50 . 26584 FOL 51 . DOUB CT O1 no N 51 . 26584 FOL 52 . SING CT O2 no N 52 . 26584 FOL 53 . SING O2 HO2 no N 53 . 26584 FOL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26584 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Samples contain 1mM 15N,13C-labeled L28F ecDHFR, 18mM Folate, 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 . . . . 26584 1 2 Folate 'natural abundance' . . 3 $entity_FOL . . 18 . . mM . . . . 26584 1 3 NADP+ 'natural abundance' . . 2 $entity_NAP . . 10 . . mM . . . . 26584 1 4 'ascorbic acid' 'natural abundance' . . . . . . 5 . . mM . . . . 26584 1 5 dithiothreitol 'natural abundance' . . . . . . 1 . . mM . . . . 26584 1 6 KCl 'natural abundance' . . . . . . 25 . . mM . . . . 26584 1 7 KPi 'natural abundance' . . . . . . 70 . . mM . . . . 26584 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 26584 _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 26584 1 pressure 1 . atm 26584 1 temperature 300 . K 26584 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 26584 _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 26584 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26584 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26584 1 'peak picking' 26584 1 processing 26584 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 26584 _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 26584 _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 26584 _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 . . . 26584 1 2 spectrometer_2 Bruker Avance . 750 . . . 26584 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 26584 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26584 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26584 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26584 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 26584 _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 . . . . . 26584 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' . . . . 26584 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26584 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 26584 _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 26584 1 2 '3D CBCA(CO)NH' . . isotropic 26584 1 3 '3D HNCACB' . . isotropic 26584 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 . . 26584 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 9.383 0.002 . 1 . . 150 . . 2 ILE H . 26584 1 2 . 1 1 2 2 ILE CA C 13 61.460 0.054 . 1 . . 418 . . 2 ILE CA . 26584 1 3 . 1 1 2 2 ILE CB C 13 39.320 0.014 . 1 . . 420 . . 2 ILE CB . 26584 1 4 . 1 1 2 2 ILE N N 15 124.505 0.0 . 1 . . 151 . . 2 ILE N . 26584 1 5 . 1 1 3 3 SER H H 1 9.411 0.001 . 1 . . 55 . . 3 SER H . 26584 1 6 . 1 1 3 3 SER CA C 13 56.475 0.024 . 1 . . 419 . . 3 SER CA . 26584 1 7 . 1 1 3 3 SER CB C 13 65.700 0.025 . 1 . . 372 . . 3 SER CB . 26584 1 8 . 1 1 3 3 SER N N 15 126.076 0.014 . 1 . . 56 . . 3 SER N . 26584 1 9 . 1 1 4 4 LEU H H 1 8.581 0.001 . 1 . . 198 . . 4 LEU H . 26584 1 10 . 1 1 4 4 LEU CA C 13 53.834 0.009 . 1 . . 371 . . 4 LEU CA . 26584 1 11 . 1 1 4 4 LEU CB C 13 43.917 0.004 . 1 . . 363 . . 4 LEU CB . 26584 1 12 . 1 1 4 4 LEU N N 15 121.833 0.016 . 1 . . 199 . . 4 LEU N . 26584 1 13 . 1 1 5 5 ILE H H 1 8.608 0.001 . 1 . . 71 . . 5 ILE H . 26584 1 14 . 1 1 5 5 ILE CA C 13 58.012 0.033 . 1 . . 552 . . 5 ILE CA . 26584 1 15 . 1 1 5 5 ILE CB C 13 43.213 0.046 . 1 . . 550 . . 5 ILE CB . 26584 1 16 . 1 1 5 5 ILE N N 15 120.369 0.037 . 1 . . 72 . . 5 ILE N . 26584 1 17 . 1 1 6 6 ALA H H 1 8.644 0.002 . 1 . . 9 . . 6 ALA H . 26584 1 18 . 1 1 6 6 ALA N N 15 126.622 0.008 . 1 . . 10 . . 6 ALA N . 26584 1 19 . 1 1 8 8 LEU H H 1 9.145 0.002 . 1 . . 180 . . 8 LEU H . 26584 1 20 . 1 1 8 8 LEU CA C 13 54.046 0.077 . 1 . . 415 . . 8 LEU CA . 26584 1 21 . 1 1 8 8 LEU CB C 13 45.620 0.053 . 1 . . 416 . . 8 LEU CB . 26584 1 22 . 1 1 8 8 LEU N N 15 123.603 0.028 . 1 . . 181 . . 8 LEU N . 26584 1 23 . 1 1 9 9 ALA H H 1 8.537 0.002 . 1 . . 69 . . 9 ALA H . 26584 1 24 . 1 1 9 9 ALA CA C 13 49.955 0.009 . 1 . . 474 . . 9 ALA CA . 26584 1 25 . 1 1 9 9 ALA CB C 13 19.501 0.047 . 1 . . 473 . . 9 ALA CB . 26584 1 26 . 1 1 9 9 ALA N N 15 126.020 0.041 . 1 . . 70 . . 9 ALA N . 26584 1 27 . 1 1 10 10 VAL H H 1 7.593 0.004 . 1 . . 190 . . 10 VAL H . 26584 1 28 . 1 1 10 10 VAL CA C 13 65.143 0.011 . 1 . . 379 . . 10 VAL CA . 26584 1 29 . 1 1 10 10 VAL CB C 13 31.729 0.001 . 1 . . 377 . . 10 VAL CB . 26584 1 30 . 1 1 10 10 VAL N N 15 118.089 0.017 . 1 . . 191 . . 10 VAL N . 26584 1 31 . 1 1 11 11 ASP H H 1 9.088 0.001 . 1 . . 215 . . 11 ASP H . 26584 1 32 . 1 1 11 11 ASP CA C 13 56.145 0.064 . 1 . . 283 . . 11 ASP CA . 26584 1 33 . 1 1 11 11 ASP CB C 13 39.113 0.012 . 1 . . 378 . . 11 ASP CB . 26584 1 34 . 1 1 11 11 ASP N N 15 122.578 0.048 . 1 . . 216 . . 11 ASP N . 26584 1 35 . 1 1 12 12 ARG H H 1 8.468 0.003 . 1 . . 277 . . 12 ARG H . 26584 1 36 . 1 1 12 12 ARG CA C 13 57.614 0.026 . 1 . . 522 . . 12 ARG CA . 26584 1 37 . 1 1 12 12 ARG CB C 13 27.678 0.005 . 1 . . 284 . . 12 ARG CB . 26584 1 38 . 1 1 12 12 ARG N N 15 107.385 0.023 . 1 . . 278 . . 12 ARG N . 26584 1 39 . 1 1 13 13 VAL H H 1 7.094 0.001 . 1 . . 53 . . 13 VAL H . 26584 1 40 . 1 1 13 13 VAL N N 15 120.670 0.022 . 1 . . 54 . . 13 VAL N . 26584 1 41 . 1 1 15 15 GLY H H 1 7.613 0.003 . 1 . . 572 . . 15 GLY H . 26584 1 42 . 1 1 15 15 GLY CA C 13 45.992 0.042 . 1 . . 352 . . 15 GLY CA . 26584 1 43 . 1 1 15 15 GLY N N 15 109.715 0.036 . 1 . . 573 . . 15 GLY N . 26584 1 44 . 1 1 16 16 MET H H 1 8.623 0.0 . 1 . . 43 . . 16 MET H . 26584 1 45 . 1 1 16 16 MET CA C 13 55.441 0.045 . 1 . . 528 . . 16 MET CA . 26584 1 46 . 1 1 16 16 MET N N 15 119.395 0.017 . 1 . . 44 . . 16 MET N . 26584 1 47 . 1 1 19 19 ALA H H 1 7.726 0.001 . 1 . . 245 . . 19 ALA H . 26584 1 48 . 1 1 19 19 ALA CA C 13 50.770 0.005 . 1 . . 517 . . 19 ALA CA . 26584 1 49 . 1 1 19 19 ALA CB C 13 21.696 0.025 . 1 . . 519 . . 19 ALA CB . 26584 1 50 . 1 1 19 19 ALA N N 15 121.066 0.005 . 1 . . 246 . . 19 ALA N . 26584 1 51 . 1 1 20 20 MET H H 1 8.264 0.001 . 1 . . 79 . . 20 MET H . 26584 1 52 . 1 1 20 20 MET N N 15 120.023 0.02 . 1 . . 80 . . 20 MET N . 26584 1 53 . 1 1 23 23 ASN H H 1 9.016 0.002 . 1 . . 233 . . 23 ASN H . 26584 1 54 . 1 1 23 23 ASN CA C 13 53.961 0.0 . 1 . . 343 . . 23 ASN CA . 26584 1 55 . 1 1 23 23 ASN CB C 13 40.390 0.018 . 1 . . 580 . . 23 ASN CB . 26584 1 56 . 1 1 23 23 ASN N N 15 117.621 0.028 . 1 . . 234 . . 23 ASN N . 26584 1 57 . 1 1 24 24 LEU H H 1 9.174 0.001 . 1 . . 120 . . 24 LEU H . 26584 1 58 . 1 1 24 24 LEU N N 15 125.062 0.017 . 1 . . 121 . . 24 LEU N . 26584 1 59 . 1 1 26 26 ALA H H 1 9.239 0.001 . 1 . . 51 . . 26 ALA H . 26584 1 60 . 1 1 26 26 ALA CA C 13 55.272 0.016 . 1 . . 481 . . 26 ALA CA . 26584 1 61 . 1 1 26 26 ALA CB C 13 19.458 0.044 . 1 . . 479 . . 26 ALA CB . 26584 1 62 . 1 1 26 26 ALA N N 15 120.081 0.002 . 1 . . 52 . . 26 ALA N . 26584 1 63 . 1 1 27 27 ASP H H 1 7.577 0.001 . 1 . . 97 . . 27 ASP H . 26584 1 64 . 1 1 27 27 ASP CA C 13 56.449 0.039 . 1 . . 491 . . 27 ASP CA . 26584 1 65 . 1 1 27 27 ASP CB C 13 43.668 0.032 . 1 . . 480 . . 27 ASP CB . 26584 1 66 . 1 1 27 27 ASP N N 15 118.759 0.037 . 1 . . 98 . . 27 ASP N . 26584 1 67 . 1 1 28 28 PHE H H 1 7.661 0.002 . 1 . . 489 . . 28 PHE H . 26584 1 68 . 1 1 28 28 PHE CA C 13 60.357 0.059 . 1 . . 514 . . 28 PHE CA . 26584 1 69 . 1 1 28 28 PHE CB C 13 37.521 0.026 . 1 . . 513 . . 28 PHE CB . 26584 1 70 . 1 1 28 28 PHE N N 15 119.486 0.009 . 1 . . 490 . . 28 PHE N . 26584 1 71 . 1 1 29 29 ALA H H 1 7.962 0.001 . 1 . . 511 . . 29 ALA H . 26584 1 72 . 1 1 29 29 ALA CA C 13 55.575 0.018 . 1 . . 540 . . 29 ALA CA . 26584 1 73 . 1 1 29 29 ALA CB C 13 17.728 0.025 . 1 . . 539 . . 29 ALA CB . 26584 1 74 . 1 1 29 29 ALA N N 15 121.121 0.03 . 1 . . 512 . . 29 ALA N . 26584 1 75 . 1 1 30 30 TRP H H 1 7.530 0.002 . 1 . . 126 . . 30 TRP H . 26584 1 76 . 1 1 30 30 TRP CA C 13 60.244 0.003 . 1 . . 391 . . 30 TRP CA . 26584 1 77 . 1 1 30 30 TRP CB C 13 29.782 0.009 . 1 . . 392 . . 30 TRP CB . 26584 1 78 . 1 1 30 30 TRP N N 15 123.753 0.013 . 1 . . 127 . . 30 TRP N . 26584 1 79 . 1 1 31 31 PHE H H 1 9.214 0.0 . 1 . . 154 . . 31 PHE H . 26584 1 80 . 1 1 31 31 PHE CA C 13 61.600 0.032 . 1 . . 400 . . 31 PHE CA . 26584 1 81 . 1 1 31 31 PHE CB C 13 38.689 0.025 . 1 . . 401 . . 31 PHE CB . 26584 1 82 . 1 1 31 31 PHE N N 15 123.200 0.03 . 1 . . 155 . . 31 PHE N . 26584 1 83 . 1 1 32 32 LYS H H 1 8.861 0.002 . 1 . . 87 . . 32 LYS H . 26584 1 84 . 1 1 32 32 LYS CA C 13 60.544 0.041 . 1 . . 461 . . 32 LYS CA . 26584 1 85 . 1 1 32 32 LYS CB C 13 32.656 0.019 . 1 . . 460 . . 32 LYS CB . 26584 1 86 . 1 1 32 32 LYS N N 15 123.912 0.002 . 1 . . 88 . . 32 LYS N . 26584 1 87 . 1 1 33 33 ARG H H 1 8.102 0.0 . 1 . . 247 . . 33 ARG H . 26584 1 88 . 1 1 33 33 ARG CA C 13 59.173 0.038 . 1 . . 302 . . 33 ARG CA . 26584 1 89 . 1 1 33 33 ARG CB C 13 29.839 0.025 . 1 . . 301 . . 33 ARG CB . 26584 1 90 . 1 1 33 33 ARG N N 15 117.275 0.019 . 1 . . 248 . . 33 ARG N . 26584 1 91 . 1 1 34 34 ASN H H 1 7.112 0.001 . 1 . . 101 . . 34 ASN H . 26584 1 92 . 1 1 34 34 ASN CA C 13 54.690 0.016 . 1 . . 292 . . 34 ASN CA . 26584 1 93 . 1 1 34 34 ASN CB C 13 39.364 0.019 . 1 . . 291 . . 34 ASN CB . 26584 1 94 . 1 1 34 34 ASN N N 15 111.599 0.026 . 1 . . 102 . . 34 ASN N . 26584 1 95 . 1 1 35 35 THR H H 1 7.153 0.001 . 1 . . 59 . . 35 THR H . 26584 1 96 . 1 1 35 35 THR CA C 13 62.099 0.015 . 1 . . 525 . . 35 THR CA . 26584 1 97 . 1 1 35 35 THR CB C 13 70.462 0.038 . 1 . . 293 . . 35 THR CB . 26584 1 98 . 1 1 35 35 THR N N 15 107.379 0.037 . 1 . . 60 . . 35 THR N . 26584 1 99 . 1 1 36 36 LEU H H 1 7.571 0.001 . 1 . . 188 . . 36 LEU H . 26584 1 100 . 1 1 36 36 LEU CA C 13 57.177 0.01 . 1 . . 319 . . 36 LEU CA . 26584 1 101 . 1 1 36 36 LEU CB C 13 42.328 0.029 . 1 . . 318 . . 36 LEU CB . 26584 1 102 . 1 1 36 36 LEU N N 15 121.981 0.013 . 1 . . 189 . . 36 LEU N . 26584 1 103 . 1 1 37 37 ASN H H 1 7.932 0.002 . 1 . . 95 . . 37 ASN H . 26584 1 104 . 1 1 37 37 ASN CA C 13 55.031 0.037 . 1 . . 472 . . 37 ASN CA . 26584 1 105 . 1 1 37 37 ASN CB C 13 37.529 0.02 . 1 . . 495 . . 37 ASN CB . 26584 1 106 . 1 1 37 37 ASN N N 15 113.405 0.007 . 1 . . 96 . . 37 ASN N . 26584 1 107 . 1 1 38 38 LYS H H 1 7.916 0.0 . 1 . . 23 . . 38 LYS H . 26584 1 108 . 1 1 38 38 LYS N N 15 119.768 0.01 . 1 . . 24 . . 38 LYS N . 26584 1 109 . 1 1 40 40 VAL H H 1 8.735 0.001 . 1 . . 214 . . 40 VAL H . 26584 1 110 . 1 1 40 40 VAL CA C 13 56.762 0.019 . 1 . . 571 . . 40 VAL CA . 26584 1 111 . 1 1 40 40 VAL CB C 13 34.102 0.053 . 1 . . 570 . . 40 VAL CB . 26584 1 112 . 1 1 40 40 VAL N N 15 113.251 0.01 . 1 . . 119 . . 40 VAL N . 26584 1 113 . 1 1 41 41 ILE H H 1 8.458 0.0 . 1 . . 231 . . 41 ILE H . 26584 1 114 . 1 1 41 41 ILE CA C 13 59.594 0.025 . 1 . . 404 . . 41 ILE CA . 26584 1 115 . 1 1 41 41 ILE CB C 13 40.603 0.013 . 1 . . 281 . . 41 ILE CB . 26584 1 116 . 1 1 41 41 ILE N N 15 121.804 0.017 . 1 . . 232 . . 41 ILE N . 26584 1 117 . 1 1 42 42 MET H H 1 9.077 0.0 . 1 . . 31 . . 42 MET H . 26584 1 118 . 1 1 42 42 MET CA C 13 52.296 0.018 . 1 . . 282 . . 42 MET CA . 26584 1 119 . 1 1 42 42 MET N N 15 124.117 0.003 . 1 . . 32 . . 42 MET N . 26584 1 120 . 1 1 43 43 GLY H H 1 9.252 0.001 . 1 . . 27 . . 43 GLY H . 26584 1 121 . 1 1 43 43 GLY CA C 13 44.473 0.019 . 1 . . 488 . . 43 GLY CA . 26584 1 122 . 1 1 43 43 GLY N N 15 105.895 0.0 . 1 . . 28 . . 43 GLY N . 26584 1 123 . 1 1 44 44 ARG H H 1 7.662 0.007 . 1 . . 29 . . 44 ARG H . 26584 1 124 . 1 1 44 44 ARG CA C 13 61.119 0.081 . 1 . . 305 . . 44 ARG CA . 26584 1 125 . 1 1 44 44 ARG CB C 13 30.343 0.022 . 1 . . 307 . . 44 ARG CB . 26584 1 126 . 1 1 44 44 ARG N N 15 119.464 0.0 . 1 . . 30 . . 44 ARG N . 26584 1 127 . 1 1 45 45 HIS H H 1 7.438 0.0 . 1 . . 241 . . 45 HIS H . 26584 1 128 . 1 1 45 45 HIS N N 15 113.727 0.003 . 1 . . 242 . . 45 HIS N . 26584 1 129 . 1 1 46 46 THR H H 1 8.126 0.0 . 1 . . 91 . . 46 THR H . 26584 1 130 . 1 1 46 46 THR CA C 13 68.630 0.027 . 1 . . 568 . . 46 THR CA . 26584 1 131 . 1 1 46 46 THR N N 15 119.907 0.012 . 1 . . 92 . . 46 THR N . 26584 1 132 . 1 1 47 47 TRP H H 1 8.380 0.001 . 1 . . 134 . . 47 TRP H . 26584 1 133 . 1 1 47 47 TRP CA C 13 60.280 0.061 . 1 . . 567 . . 47 TRP CA . 26584 1 134 . 1 1 47 47 TRP CB C 13 30.087 0.0 . 1 . . 465 . . 47 TRP CB . 26584 1 135 . 1 1 47 47 TRP N N 15 124.684 0.016 . 1 . . 135 . . 47 TRP N . 26584 1 136 . 1 1 48 48 GLU H H 1 8.174 0.001 . 1 . . 124 . . 48 GLU H . 26584 1 137 . 1 1 48 48 GLU CA C 13 59.150 0.02 . 1 . . 464 . . 48 GLU CA . 26584 1 138 . 1 1 48 48 GLU CB C 13 28.945 0.011 . 1 . . 316 . . 48 GLU CB . 26584 1 139 . 1 1 48 48 GLU N N 15 118.573 0.045 . 1 . . 125 . . 48 GLU N . 26584 1 140 . 1 1 49 49 SER H H 1 7.852 0.003 . 1 . . 186 . . 49 SER H . 26584 1 141 . 1 1 49 49 SER CA C 13 60.781 0.001 . 1 . . 317 . . 49 SER CA . 26584 1 142 . 1 1 49 49 SER CB C 13 63.760 0.033 . 1 . . 534 . . 49 SER CB . 26584 1 143 . 1 1 49 49 SER N N 15 114.497 0.018 . 1 . . 187 . . 49 SER N . 26584 1 144 . 1 1 50 50 ILE H H 1 7.659 0.003 . 1 . . 182 . . 50 ILE H . 26584 1 145 . 1 1 50 50 ILE CA C 13 65.133 0.01 . 1 . . 288 . . 50 ILE CA . 26584 1 146 . 1 1 50 50 ILE CB C 13 38.924 0.023 . 1 . . 287 . . 50 ILE CB . 26584 1 147 . 1 1 50 50 ILE N N 15 123.180 0.013 . 1 . . 183 . . 50 ILE N . 26584 1 148 . 1 1 51 51 GLY H H 1 7.547 0.001 . 1 . . 132 . . 51 GLY H . 26584 1 149 . 1 1 51 51 GLY CA C 13 45.871 0.01 . 1 . . 454 . . 51 GLY CA . 26584 1 150 . 1 1 51 51 GLY N N 15 104.464 0.02 . 1 . . 133 . . 51 GLY N . 26584 1 151 . 1 1 52 52 ARG H H 1 6.808 0.002 . 1 . . 275 . . 52 ARG H . 26584 1 152 . 1 1 52 52 ARG N N 15 116.227 0.006 . 1 . . 276 . . 52 ARG N . 26584 1 153 . 1 1 54 54 LEU H H 1 9.448 0.001 . 1 . . 25 . . 54 LEU H . 26584 1 154 . 1 1 54 54 LEU N N 15 126.428 0.015 . 1 . . 26 . . 54 LEU N . 26584 1 155 . 1 1 57 57 ARG H H 1 7.239 0.004 . 1 . . 200 . . 57 ARG H . 26584 1 156 . 1 1 57 57 ARG CA C 13 54.624 0.018 . 1 . . 478 . . 57 ARG CA . 26584 1 157 . 1 1 57 57 ARG CB C 13 36.193 0.024 . 1 . . 541 . . 57 ARG CB . 26584 1 158 . 1 1 57 57 ARG N N 15 118.373 0.012 . 1 . . 201 . . 57 ARG N . 26584 1 159 . 1 1 58 58 LYS H H 1 7.458 0.002 . 1 . . 81 . . 58 LYS H . 26584 1 160 . 1 1 58 58 LYS CA C 13 56.262 0.006 . 1 . . 542 . . 58 LYS CA . 26584 1 161 . 1 1 58 58 LYS CB C 13 32.530 0.023 . 1 . . 429 . . 58 LYS CB . 26584 1 162 . 1 1 58 58 LYS N N 15 123.690 0.018 . 1 . . 82 . . 58 LYS N . 26584 1 163 . 1 1 59 59 ASN H H 1 9.136 0.0 . 1 . . 225 . . 59 ASN H . 26584 1 164 . 1 1 59 59 ASN CA C 13 53.599 0.028 . 1 . . 430 . . 59 ASN CA . 26584 1 165 . 1 1 59 59 ASN CB C 13 40.948 0.027 . 1 . . 553 . . 59 ASN CB . 26584 1 166 . 1 1 59 59 ASN N N 15 126.631 0.004 . 1 . . 226 . . 59 ASN N . 26584 1 167 . 1 1 60 60 ILE H H 1 8.752 0.0 . 1 . . 7 . . 60 ILE H . 26584 1 168 . 1 1 60 60 ILE CA C 13 60.156 0.033 . 1 . . 554 . . 60 ILE CA . 26584 1 169 . 1 1 60 60 ILE CB C 13 39.511 0.025 . 1 . . 433 . . 60 ILE CB . 26584 1 170 . 1 1 60 60 ILE N N 15 126.572 0.03 . 1 . . 8 . . 60 ILE N . 26584 1 171 . 1 1 61 61 ILE H H 1 8.841 0.003 . 1 . . 89 . . 61 ILE H . 26584 1 172 . 1 1 61 61 ILE CA C 13 58.178 0.015 . 1 . . 434 . . 61 ILE CA . 26584 1 173 . 1 1 61 61 ILE CB C 13 37.354 0.061 . 1 . . 417 . . 61 ILE CB . 26584 1 174 . 1 1 61 61 ILE N N 15 127.663 0.008 . 1 . . 90 . . 61 ILE N . 26584 1 175 . 1 1 62 62 LEU H H 1 8.388 0.002 . 1 . . 146 . . 62 LEU H . 26584 1 176 . 1 1 62 62 LEU CA C 13 53.789 0.009 . 1 . . 335 . . 62 LEU CA . 26584 1 177 . 1 1 62 62 LEU CB C 13 43.317 0.006 . 1 . . 336 . . 62 LEU CB . 26584 1 178 . 1 1 62 62 LEU N N 15 125.967 0.008 . 1 . . 147 . . 62 LEU N . 26584 1 179 . 1 1 63 63 SER H H 1 8.663 0.002 . 1 . . 206 . . 63 SER H . 26584 1 180 . 1 1 63 63 SER CA C 13 58.975 0.021 . 1 . . 387 . . 63 SER CA . 26584 1 181 . 1 1 63 63 SER CB C 13 64.813 0.031 . 1 . . 388 . . 63 SER CB . 26584 1 182 . 1 1 63 63 SER N N 15 115.606 0.015 . 1 . . 207 . . 63 SER N . 26584 1 183 . 1 1 64 64 SER H H 1 10.171 0.001 . 1 . . 208 . . 64 SER H . 26584 1 184 . 1 1 64 64 SER CA C 13 60.674 0.014 . 1 . . 385 . . 64 SER CA . 26584 1 185 . 1 1 64 64 SER CB C 13 64.098 0.016 . 1 . . 386 . . 64 SER CB . 26584 1 186 . 1 1 64 64 SER N N 15 122.856 0.001 . 1 . . 209 . . 64 SER N . 26584 1 187 . 1 1 65 65 GLN H H 1 8.634 0.001 . 1 . . 174 . . 65 GLN H . 26584 1 188 . 1 1 65 65 GLN N N 15 123.128 0.002 . 1 . . 175 . . 65 GLN N . 26584 1 189 . 1 1 67 67 GLY H H 1 7.660 0.0 . 1 . . 158 . . 67 GLY H . 26584 1 190 . 1 1 67 67 GLY CA C 13 42.812 0.005 . 1 . . 299 . . 67 GLY CA . 26584 1 191 . 1 1 67 67 GLY N N 15 108.998 0.009 . 1 . . 159 . . 67 GLY N . 26584 1 192 . 1 1 68 68 THR H H 1 5.975 0.002 . 1 . . 136 . . 68 THR H . 26584 1 193 . 1 1 68 68 THR CA C 13 60.387 0.023 . 1 . . 557 . . 68 THR CA . 26584 1 194 . 1 1 68 68 THR CB C 13 69.267 0.01 . 1 . . 520 . . 68 THR CB . 26584 1 195 . 1 1 68 68 THR N N 15 106.304 0.012 . 1 . . 137 . . 68 THR N . 26584 1 196 . 1 1 69 69 ASP H H 1 7.315 0.0 . 1 . . 37 . . 69 ASP H . 26584 1 197 . 1 1 69 69 ASP CA C 13 55.177 0.052 . 1 . . 556 . . 69 ASP CA . 26584 1 198 . 1 1 69 69 ASP CB C 13 44.124 0.028 . 1 . . 555 . . 69 ASP CB . 26584 1 199 . 1 1 69 69 ASP N N 15 120.434 0.017 . 1 . . 38 . . 69 ASP N . 26584 1 200 . 1 1 70 70 ASP H H 1 8.860 0.001 . 1 . . 128 . . 70 ASP H . 26584 1 201 . 1 1 70 70 ASP CB C 13 40.421 0.004 . 1 . . 346 . . 70 ASP CB . 26584 1 202 . 1 1 70 70 ASP N N 15 126.849 0.0 . 1 . . 129 . . 70 ASP N . 26584 1 203 . 1 1 71 71 ARG H H 1 8.855 0.0 . 1 . . 140 . . 71 ARG H . 26584 1 204 . 1 1 71 71 ARG CA C 13 57.458 0.066 . 1 . . 347 . . 71 ARG CA . 26584 1 205 . 1 1 71 71 ARG CB C 13 31.773 0.01 . 1 . . 294 . . 71 ARG CB . 26584 1 206 . 1 1 71 71 ARG N N 15 118.456 0.019 . 1 . . 141 . . 71 ARG N . 26584 1 207 . 1 1 72 72 VAL H H 1 7.232 0.001 . 1 . . 271 . . 72 VAL H . 26584 1 208 . 1 1 72 72 VAL CA C 13 58.434 0.026 . 1 . . 459 . . 72 VAL CA . 26584 1 209 . 1 1 72 72 VAL CB C 13 33.402 0.011 . 1 . . 295 . . 72 VAL CB . 26584 1 210 . 1 1 72 72 VAL N N 15 108.409 0.007 . 1 . . 272 . . 72 VAL N . 26584 1 211 . 1 1 73 73 THR H H 1 7.904 0.001 . 1 . . 255 . . 73 THR H . 26584 1 212 . 1 1 73 73 THR CA C 13 63.084 0.019 . 1 . . 437 . . 73 THR CA . 26584 1 213 . 1 1 73 73 THR CB C 13 70.553 0.012 . 1 . . 438 . . 73 THR CB . 26584 1 214 . 1 1 73 73 THR N N 15 117.291 0.008 . 1 . . 256 . . 73 THR N . 26584 1 215 . 1 1 74 74 TRP H H 1 8.771 0.001 . 1 . . 33 . . 74 TRP H . 26584 1 216 . 1 1 74 74 TRP CA C 13 56.228 0.005 . 1 . . 339 . . 74 TRP CA . 26584 1 217 . 1 1 74 74 TRP CB C 13 29.090 0.036 . 1 . . 340 . . 74 TRP CB . 26584 1 218 . 1 1 74 74 TRP N N 15 128.983 0.004 . 1 . . 34 . . 74 TRP N . 26584 1 219 . 1 1 75 75 VAL H H 1 9.196 0.0 . 1 . . 85 . . 75 VAL H . 26584 1 220 . 1 1 75 75 VAL CA C 13 58.986 0.011 . 1 . . 447 . . 75 VAL CA . 26584 1 221 . 1 1 75 75 VAL CB C 13 35.983 0.015 . 1 . . 446 . . 75 VAL CB . 26584 1 222 . 1 1 75 75 VAL N N 15 116.647 0.013 . 1 . . 86 . . 75 VAL N . 26584 1 223 . 1 1 76 76 LYS H H 1 8.292 0.0 . 1 . . 65 . . 76 LYS H . 26584 1 224 . 1 1 76 76 LYS CA C 13 55.715 0.014 . 1 . . 296 . . 76 LYS CA . 26584 1 225 . 1 1 76 76 LYS CB C 13 34.383 0.023 . 1 . . 297 . . 76 LYS CB . 26584 1 226 . 1 1 76 76 LYS N N 15 116.163 0.026 . 1 . . 66 . . 76 LYS N . 26584 1 227 . 1 1 77 77 SER H H 1 7.223 0.001 . 1 . . 217 . . 77 SER H . 26584 1 228 . 1 1 77 77 SER CA C 13 57.182 0.013 . 1 . . 375 . . 77 SER CA . 26584 1 229 . 1 1 77 77 SER CB C 13 66.590 0.005 . 1 . . 376 . . 77 SER CB . 26584 1 230 . 1 1 77 77 SER N N 15 108.940 0.011 . 1 . . 218 . . 77 SER N . 26584 1 231 . 1 1 78 78 VAL H H 1 8.930 0.002 . 1 . . 227 . . 78 VAL H . 26584 1 232 . 1 1 78 78 VAL CA C 13 67.393 0.01 . 1 . . 345 . . 78 VAL CA . 26584 1 233 . 1 1 78 78 VAL CB C 13 31.771 0.017 . 1 . . 344 . . 78 VAL CB . 26584 1 234 . 1 1 78 78 VAL N N 15 122.627 0.036 . 1 . . 228 . . 78 VAL N . 26584 1 235 . 1 1 79 79 ASP H H 1 8.461 0.001 . 1 . . 279 . . 79 ASP H . 26584 1 236 . 1 1 79 79 ASP CA C 13 57.855 0.001 . 1 . . 509 . . 79 ASP CA . 26584 1 237 . 1 1 79 79 ASP CB C 13 40.101 0.024 . 1 . . 508 . . 79 ASP CB . 26584 1 238 . 1 1 79 79 ASP N N 15 118.230 0.004 . 1 . . 280 . . 79 ASP N . 26584 1 239 . 1 1 80 80 GLU H H 1 7.969 0.0 . 1 . . 261 . . 80 GLU H . 26584 1 240 . 1 1 80 80 GLU CA C 13 59.266 0.054 . 1 . . 510 . . 80 GLU CA . 26584 1 241 . 1 1 80 80 GLU CB C 13 30.905 0.01 . 1 . . 532 . . 80 GLU CB . 26584 1 242 . 1 1 80 80 GLU N N 15 120.874 0.002 . 1 . . 262 . . 80 GLU N . 26584 1 243 . 1 1 81 81 ALA H H 1 8.234 0.001 . 1 . . 235 . . 81 ALA H . 26584 1 244 . 1 1 81 81 ALA CA C 13 55.686 0.042 . 1 . . 533 . . 81 ALA CA . 26584 1 245 . 1 1 81 81 ALA CB C 13 18.171 0.023 . 1 . . 531 . . 81 ALA CB . 26584 1 246 . 1 1 81 81 ALA N N 15 122.740 0.019 . 1 . . 236 . . 81 ALA N . 26584 1 247 . 1 1 82 82 ILE H H 1 8.030 0.001 . 1 . . 221 . . 82 ILE H . 26584 1 248 . 1 1 82 82 ILE CA C 13 65.618 0.043 . 1 . . 544 . . 82 ILE CA . 26584 1 249 . 1 1 82 82 ILE CB C 13 38.497 0.031 . 1 . . 543 . . 82 ILE CB . 26584 1 250 . 1 1 82 82 ILE N N 15 116.211 0.003 . 1 . . 222 . . 82 ILE N . 26584 1 251 . 1 1 83 83 ALA H H 1 8.163 0.001 . 1 . . 75 . . 83 ALA H . 26584 1 252 . 1 1 83 83 ALA CA C 13 55.282 0.016 . 1 . . 497 . . 83 ALA CA . 26584 1 253 . 1 1 83 83 ALA CB C 13 18.125 0.076 . 1 . . 314 . . 83 ALA CB . 26584 1 254 . 1 1 83 83 ALA N N 15 124.258 0.021 . 1 . . 76 . . 83 ALA N . 26584 1 255 . 1 1 84 84 ALA H H 1 8.053 0.001 . 1 . . 13 . . 84 ALA H . 26584 1 256 . 1 1 84 84 ALA CA C 13 53.882 0.014 . 1 . . 498 . . 84 ALA CA . 26584 1 257 . 1 1 84 84 ALA N N 15 119.553 0.006 . 1 . . 14 . . 84 ALA N . 26584 1 258 . 1 1 85 85 CYS H H 1 7.429 0.0 . 1 . . 122 . . 85 CYS H . 26584 1 259 . 1 1 85 85 CYS CA C 13 62.030 0.0 . 1 . . 290 . . 85 CYS CA . 26584 1 260 . 1 1 85 85 CYS CB C 13 28.097 0.011 . 1 . . 289 . . 85 CYS CB . 26584 1 261 . 1 1 85 85 CYS N N 15 114.642 0.011 . 1 . . 123 . . 85 CYS N . 26584 1 262 . 1 1 86 86 GLY H H 1 7.242 0.001 . 1 . . 196 . . 86 GLY H . 26584 1 263 . 1 1 86 86 GLY CA C 13 45.273 0.011 . 1 . . 373 . . 86 GLY CA . 26584 1 264 . 1 1 86 86 GLY N N 15 103.319 0.008 . 1 . . 197 . . 86 GLY N . 26584 1 265 . 1 1 87 87 ASP H H 1 8.535 0.001 . 1 . . 259 . . 87 ASP H . 26584 1 266 . 1 1 87 87 ASP CA C 13 53.453 0.041 . 1 . . 374 . . 87 ASP CA . 26584 1 267 . 1 1 87 87 ASP CB C 13 39.814 0.023 . 1 . . 312 . . 87 ASP CB . 26584 1 268 . 1 1 87 87 ASP N N 15 122.526 0.01 . 1 . . 260 . . 87 ASP N . 26584 1 269 . 1 1 88 88 VAL H H 1 7.255 0.001 . 1 . . 162 . . 88 VAL H . 26584 1 270 . 1 1 88 88 VAL N N 15 114.638 0.003 . 1 . . 163 . . 88 VAL N . 26584 1 271 . 1 1 90 90 GLU H H 1 7.726 0.004 . 1 . . 263 . . 90 GLU H . 26584 1 272 . 1 1 90 90 GLU CA C 13 55.964 0.025 . 1 . . 442 . . 90 GLU CA . 26584 1 273 . 1 1 90 90 GLU CB C 13 33.135 0.016 . 1 . . 457 . . 90 GLU CB . 26584 1 274 . 1 1 90 90 GLU N N 15 116.962 0.0 . 1 . . 264 . . 90 GLU N . 26584 1 275 . 1 1 91 91 ILE H H 1 8.831 0.002 . 1 . . 3 . . 91 ILE H . 26584 1 276 . 1 1 91 91 ILE CA C 13 61.391 0.03 . 1 . . 443 . . 91 ILE CA . 26584 1 277 . 1 1 91 91 ILE CB C 13 41.440 0.004 . 1 . . 524 . . 91 ILE CB . 26584 1 278 . 1 1 91 91 ILE N N 15 130.219 0.021 . 1 . . 4 . . 91 ILE N . 26584 1 279 . 1 1 92 92 MET H H 1 7.892 0.002 . 1 . . 210 . . 92 MET H . 26584 1 280 . 1 1 92 92 MET CA C 13 51.865 0.023 . 1 . . 409 . . 92 MET CA . 26584 1 281 . 1 1 92 92 MET CB C 13 30.279 0.015 . 1 . . 410 . . 92 MET CB . 26584 1 282 . 1 1 92 92 MET N N 15 121.950 0.01 . 1 . . 211 . . 92 MET N . 26584 1 283 . 1 1 93 93 VAL H H 1 9.384 0.001 . 1 . . 257 . . 93 VAL H . 26584 1 284 . 1 1 93 93 VAL CA C 13 62.289 0.047 . 1 . . 354 . . 93 VAL CA . 26584 1 285 . 1 1 93 93 VAL CB C 13 31.588 0.036 . 1 . . 353 . . 93 VAL CB . 26584 1 286 . 1 1 93 93 VAL N N 15 125.103 0.004 . 1 . . 258 . . 93 VAL N . 26584 1 287 . 1 1 94 94 ILE H H 1 8.986 0.002 . 1 . . 105 . . 94 ILE H . 26584 1 288 . 1 1 94 94 ILE CA C 13 60.649 0.064 . 1 . . 559 . . 94 ILE CA . 26584 1 289 . 1 1 94 94 ILE CB C 13 39.069 0.012 . 1 . . 558 . . 94 ILE CB . 26584 1 290 . 1 1 94 94 ILE N N 15 119.755 0.005 . 1 . . 106 . . 94 ILE N . 26584 1 291 . 1 1 95 95 GLY H H 1 6.200 0.0 . 1 . . 251 . . 95 GLY H . 26584 1 292 . 1 1 95 95 GLY CA C 13 41.461 0.0 . 1 . . 326 . . 95 GLY CA . 26584 1 293 . 1 1 95 95 GLY N N 15 103.164 0.046 . 1 . . 252 . . 95 GLY N . 26584 1 294 . 1 1 96 96 GLY H H 1 8.255 0.003 . 1 . . 265 . . 96 GLY H . 26584 1 295 . 1 1 96 96 GLY N N 15 111.960 0.055 . 1 . . 266 . . 96 GLY N . 26584 1 296 . 1 1 98 98 ARG H H 1 9.285 0.003 . 1 . . 164 . . 98 ARG H . 26584 1 297 . 1 1 98 98 ARG CA C 13 58.562 0.007 . 1 . . 527 . . 98 ARG CA . 26584 1 298 . 1 1 98 98 ARG CB C 13 29.750 0.037 . 1 . . 526 . . 98 ARG CB . 26584 1 299 . 1 1 98 98 ARG N N 15 122.368 0.002 . 1 . . 165 . . 98 ARG N . 26584 1 300 . 1 1 99 99 VAL H H 1 7.327 0.0 . 1 . . 168 . . 99 VAL H . 26584 1 301 . 1 1 99 99 VAL CA C 13 68.257 0.002 . 1 . . 362 . . 99 VAL CA . 26584 1 302 . 1 1 99 99 VAL CB C 13 31.903 0.013 . 1 . . 360 . . 99 VAL CB . 26584 1 303 . 1 1 99 99 VAL N N 15 122.401 0.017 . 1 . . 169 . . 99 VAL N . 26584 1 304 . 1 1 100 100 TYR H H 1 9.581 0.0 . 1 . . 148 . . 100 TYR H . 26584 1 305 . 1 1 100 100 TYR CA C 13 60.514 0.021 . 1 . . 452 . . 100 TYR CA . 26584 1 306 . 1 1 100 100 TYR CB C 13 38.015 0.012 . 1 . . 361 . . 100 TYR CB . 26584 1 307 . 1 1 100 100 TYR N N 15 119.773 0.033 . 1 . . 149 . . 100 TYR N . 26584 1 308 . 1 1 101 101 GLU H H 1 8.079 0.001 . 1 . . 192 . . 101 GLU H . 26584 1 309 . 1 1 101 101 GLU CA C 13 60.086 0.022 . 1 . . 309 . . 101 GLU CA . 26584 1 310 . 1 1 101 101 GLU CB C 13 29.893 0.003 . 1 . . 310 . . 101 GLU CB . 26584 1 311 . 1 1 101 101 GLU N N 15 116.240 0.024 . 1 . . 193 . . 101 GLU N . 26584 1 312 . 1 1 102 102 GLN H H 1 7.232 0.0 . 1 . . 229 . . 102 GLN H . 26584 1 313 . 1 1 102 102 GLN CA C 13 58.149 0.02 . 1 . . 320 . . 102 GLN CA . 26584 1 314 . 1 1 102 102 GLN CB C 13 32.960 0.033 . 1 . . 321 . . 102 GLN CB . 26584 1 315 . 1 1 102 102 GLN N N 15 114.289 0.011 . 1 . . 230 . . 102 GLN N . 26584 1 316 . 1 1 103 103 PHE H H 1 8.009 0.002 . 1 . . 166 . . 103 PHE H . 26584 1 317 . 1 1 103 103 PHE CA C 13 60.470 0.011 . 1 . . 562 . . 103 PHE CA . 26584 1 318 . 1 1 103 103 PHE CB C 13 41.855 0.007 . 1 . . 561 . . 103 PHE CB . 26584 1 319 . 1 1 103 103 PHE N N 15 113.403 0.0 . 1 . . 167 . . 103 PHE N . 26584 1 320 . 1 1 104 104 LEU H H 1 8.395 0.0 . 1 . . 109 . . 104 LEU H . 26584 1 321 . 1 1 104 104 LEU N N 15 123.627 0.007 . 1 . . 110 . . 104 LEU N . 26584 1 322 . 1 1 106 106 LYS H H 1 7.452 0.004 . 1 . . 204 . . 106 LYS H . 26584 1 323 . 1 1 106 106 LYS CB C 13 34.842 0.01 . 1 . . 529 . . 106 LYS CB . 26584 1 324 . 1 1 106 106 LYS N N 15 112.909 0.014 . 1 . . 205 . . 106 LYS N . 26584 1 325 . 1 1 107 107 ALA H H 1 7.954 0.001 . 1 . . 269 . . 107 ALA H . 26584 1 326 . 1 1 107 107 ALA CA C 13 52.496 0.0 . 1 . . 350 . . 107 ALA CA . 26584 1 327 . 1 1 107 107 ALA CB C 13 21.281 0.02 . 1 . . 348 . . 107 ALA CB . 26584 1 328 . 1 1 107 107 ALA N N 15 122.487 0.017 . 1 . . 270 . . 107 ALA N . 26584 1 329 . 1 1 108 108 GLN H H 1 9.270 0.002 . 1 . . 111 . . 108 GLN H . 26584 1 330 . 1 1 108 108 GLN CA C 13 55.858 0.002 . 1 . . 351 . . 108 GLN CA . 26584 1 331 . 1 1 108 108 GLN CB C 13 31.715 0.007 . 1 . . 349 . . 108 GLN CB . 26584 1 332 . 1 1 108 108 GLN N N 15 118.495 0.005 . 1 . . 112 . . 108 GLN N . 26584 1 333 . 1 1 109 109 LYS H H 1 7.804 0.001 . 1 . . 273 . . 109 LYS H . 26584 1 334 . 1 1 109 109 LYS CA C 13 56.286 0.02 . 1 . . 367 . . 109 LYS CA . 26584 1 335 . 1 1 109 109 LYS CB C 13 36.999 0.029 . 1 . . 515 . . 109 LYS CB . 26584 1 336 . 1 1 109 109 LYS N N 15 120.882 0.033 . 1 . . 274 . . 109 LYS N . 26584 1 337 . 1 1 110 110 LEU H H 1 9.043 0.0 . 1 . . 176 . . 110 LEU H . 26584 1 338 . 1 1 110 110 LEU CA C 13 53.101 0.013 . 1 . . 382 . . 110 LEU CA . 26584 1 339 . 1 1 110 110 LEU CB C 13 44.633 0.016 . 1 . . 366 . . 110 LEU CB . 26584 1 340 . 1 1 110 110 LEU N N 15 122.195 0.026 . 1 . . 177 . . 110 LEU N . 26584 1 341 . 1 1 111 111 TYR H H 1 9.468 0.0 . 1 . . 249 . . 111 TYR H . 26584 1 342 . 1 1 111 111 TYR CA C 13 56.087 0.022 . 1 . . 399 . . 111 TYR CA . 26584 1 343 . 1 1 111 111 TYR CB C 13 38.701 0.005 . 1 . . 381 . . 111 TYR CB . 26584 1 344 . 1 1 111 111 TYR N N 15 122.470 0.018 . 1 . . 250 . . 111 TYR N . 26584 1 345 . 1 1 112 112 LEU H H 1 9.662 0.003 . 1 . . 99 . . 112 LEU H . 26584 1 346 . 1 1 112 112 LEU CA C 13 52.904 0.024 . 1 . . 448 . . 112 LEU CA . 26584 1 347 . 1 1 112 112 LEU CB C 13 44.796 0.006 . 1 . . 398 . . 112 LEU CB . 26584 1 348 . 1 1 112 112 LEU N N 15 123.776 0.002 . 1 . . 100 . . 112 LEU N . 26584 1 349 . 1 1 113 113 THR H H 1 8.283 0.001 . 1 . . 178 . . 113 THR H . 26584 1 350 . 1 1 113 113 THR CA C 13 60.100 0.022 . 1 . . 428 . . 113 THR CA . 26584 1 351 . 1 1 113 113 THR CB C 13 69.043 0.079 . 1 . . 427 . . 113 THR CB . 26584 1 352 . 1 1 113 113 THR N N 15 118.101 0.018 . 1 . . 179 . . 113 THR N . 26584 1 353 . 1 1 114 114 HIS H H 1 9.220 0.001 . 1 . . 115 . . 114 HIS H . 26584 1 354 . 1 1 114 114 HIS CA C 13 54.940 . . 1 . . 432 . . 114 HIS CA . 26584 1 355 . 1 1 114 114 HIS CB C 13 30.746 0.0 . 1 . . 431 . . 114 HIS CB . 26584 1 356 . 1 1 114 114 HIS N N 15 126.992 0.014 . 1 . . 116 . . 114 HIS N . 26584 1 357 . 1 1 115 115 ILE H H 1 9.115 0.001 . 1 . . 103 . . 115 ILE H . 26584 1 358 . 1 1 115 115 ILE CA C 13 60.907 0.0 . 1 . . 445 . . 115 ILE CA . 26584 1 359 . 1 1 115 115 ILE CB C 13 39.764 0.01 . 1 . . 444 . . 115 ILE CB . 26584 1 360 . 1 1 115 115 ILE N N 15 127.487 0.019 . 1 . . 104 . . 115 ILE N . 26584 1 361 . 1 1 116 116 ASP H H 1 8.328 0.001 . 1 . . 5 . . 116 ASP H . 26584 1 362 . 1 1 116 116 ASP CA C 13 53.688 0.033 . 1 . . 546 . . 116 ASP CA . 26584 1 363 . 1 1 116 116 ASP CB C 13 38.663 0.015 . 1 . . 545 . . 116 ASP CB . 26584 1 364 . 1 1 116 116 ASP N N 15 130.188 0.013 . 1 . . 6 . . 116 ASP N . 26584 1 365 . 1 1 117 117 ALA H H 1 7.770 0.003 . 1 . . 1 . . 117 ALA H . 26584 1 366 . 1 1 117 117 ALA CA C 13 51.324 0.04 . 1 . . 405 . . 117 ALA CA . 26584 1 367 . 1 1 117 117 ALA CB C 13 20.722 0.011 . 1 . . 406 . . 117 ALA CB . 26584 1 368 . 1 1 117 117 ALA N N 15 124.600 0.029 . 1 . . 2 . . 117 ALA N . 26584 1 369 . 1 1 118 118 GLU H H 1 8.581 0.001 . 1 . . 15 . . 118 GLU H . 26584 1 370 . 1 1 118 118 GLU CA C 13 55.484 0.019 . 1 . . 466 . . 118 GLU CA . 26584 1 371 . 1 1 118 118 GLU CB C 13 29.191 0.043 . 1 . . 467 . . 118 GLU CB . 26584 1 372 . 1 1 118 118 GLU N N 15 124.348 0.018 . 1 . . 16 . . 118 GLU N . 26584 1 373 . 1 1 119 119 VAL H H 1 8.151 0.001 . 1 . . 73 . . 119 VAL H . 26584 1 374 . 1 1 119 119 VAL CA C 13 58.688 0.006 . 1 . . 565 . . 119 VAL CA . 26584 1 375 . 1 1 119 119 VAL CB C 13 35.383 0.004 . 1 . . 566 . . 119 VAL CB . 26584 1 376 . 1 1 119 119 VAL N N 15 118.975 0.016 . 1 . . 74 . . 119 VAL N . 26584 1 377 . 1 1 120 120 GLU H H 1 8.366 0.001 . 1 . . 61 . . 120 GLU H . 26584 1 378 . 1 1 120 120 GLU CA C 13 56.385 0.089 . 1 . . 564 . . 120 GLU CA . 26584 1 379 . 1 1 120 120 GLU CB C 13 30.235 0.001 . 1 . . 285 . . 120 GLU CB . 26584 1 380 . 1 1 120 120 GLU N N 15 124.137 0.002 . 1 . . 62 . . 120 GLU N . 26584 1 381 . 1 1 121 121 GLY H H 1 8.423 0.0 . 1 . . 49 . . 121 GLY H . 26584 1 382 . 1 1 121 121 GLY CA C 13 45.984 0.003 . 1 . . 286 . . 121 GLY CA . 26584 1 383 . 1 1 121 121 GLY N N 15 107.013 0.038 . 1 . . 50 . . 121 GLY N . 26584 1 384 . 1 1 122 122 ASP H H 1 8.620 0.002 . 1 . . 160 . . 122 ASP H . 26584 1 385 . 1 1 122 122 ASP N N 15 116.425 0.021 . 1 . . 161 . . 122 ASP N . 26584 1 386 . 1 1 125 125 PHE H H 1 9.172 0.001 . 1 . . 583 . . 125 PHE H . 26584 1 387 . 1 1 125 125 PHE N N 15 125.095 0.05 . 1 . . 584 . . 125 PHE N . 26584 1 388 . 1 1 127 127 ASP H H 1 8.098 0.001 . 1 . . 223 . . 127 ASP H . 26584 1 389 . 1 1 127 127 ASP CA C 13 54.576 0.01 . 1 . . 484 . . 127 ASP CA . 26584 1 390 . 1 1 127 127 ASP CB C 13 40.664 0.004 . 1 . . 483 . . 127 ASP CB . 26584 1 391 . 1 1 127 127 ASP N N 15 117.761 0.013 . 1 . . 224 . . 127 ASP N . 26584 1 392 . 1 1 128 128 TYR H H 1 7.471 0.0 . 1 . . 57 . . 128 TYR H . 26584 1 393 . 1 1 128 128 TYR N N 15 119.453 0.032 . 1 . . 58 . . 128 TYR N . 26584 1 394 . 1 1 129 129 GLU H H 1 8.802 0.002 . 1 . . 142 . . 129 GLU H . 26584 1 395 . 1 1 129 129 GLU N N 15 123.456 0.009 . 1 . . 143 . . 129 GLU N . 26584 1 396 . 1 1 131 131 ASP H H 1 9.020 0.003 . 1 . . 41 . . 131 ASP H . 26584 1 397 . 1 1 131 131 ASP CA C 13 56.507 0.042 . 1 . . 333 . . 131 ASP CA . 26584 1 398 . 1 1 131 131 ASP CB C 13 40.281 0.006 . 1 . . 471 . . 131 ASP CB . 26584 1 399 . 1 1 131 131 ASP N N 15 114.907 0.014 . 1 . . 42 . . 131 ASP N . 26584 1 400 . 1 1 132 132 ASP H H 1 8.170 0.002 . 1 . . 170 . . 132 ASP H . 26584 1 401 . 1 1 132 132 ASP CB C 13 41.621 0.013 . 1 . . 493 . . 132 ASP CB . 26584 1 402 . 1 1 132 132 ASP N N 15 118.273 0.018 . 1 . . 171 . . 132 ASP N . 26584 1 403 . 1 1 133 133 TRP H H 1 7.788 0.002 . 1 . . 17 . . 133 TRP H . 26584 1 404 . 1 1 133 133 TRP CA C 13 56.351 0.011 . 1 . . 492 . . 133 TRP CA . 26584 1 405 . 1 1 133 133 TRP CB C 13 34.124 0.003 . 1 . . 390 . . 133 TRP CB . 26584 1 406 . 1 1 133 133 TRP N N 15 119.668 0.011 . 1 . . 18 . . 133 TRP N . 26584 1 407 . 1 1 134 134 GLU H H 1 9.571 0.0 . 1 . . 194 . . 134 GLU H . 26584 1 408 . 1 1 134 134 GLU CA C 13 54.460 0.014 . 1 . . 389 . . 134 GLU CA . 26584 1 409 . 1 1 134 134 GLU CB C 13 32.670 0.035 . 1 . . 370 . . 134 GLU CB . 26584 1 410 . 1 1 134 134 GLU N N 15 122.948 0.026 . 1 . . 195 . . 134 GLU N . 26584 1 411 . 1 1 135 135 SER H H 1 9.038 0.001 . 1 . . 237 . . 135 SER H . 26584 1 412 . 1 1 135 135 SER CA C 13 58.703 0.002 . 1 . . 368 . . 135 SER CA . 26584 1 413 . 1 1 135 135 SER CB C 13 62.227 0.016 . 1 . . 369 . . 135 SER CB . 26584 1 414 . 1 1 135 135 SER N N 15 121.536 0.034 . 1 . . 238 . . 135 SER N . 26584 1 415 . 1 1 136 136 VAL H H 1 9.056 0.001 . 1 . . 219 . . 136 VAL H . 26584 1 416 . 1 1 136 136 VAL CA C 13 61.168 0.021 . 1 . . 538 . . 136 VAL CA . 26584 1 417 . 1 1 136 136 VAL CB C 13 32.629 0.03 . 1 . . 536 . . 136 VAL CB . 26584 1 418 . 1 1 136 136 VAL N N 15 121.831 0.04 . 1 . . 220 . . 136 VAL N . 26584 1 419 . 1 1 137 137 PHE H H 1 7.891 0.003 . 1 . . 113 . . 137 PHE H . 26584 1 420 . 1 1 137 137 PHE CA C 13 58.466 0.034 . 1 . . 537 . . 137 PHE CA . 26584 1 421 . 1 1 137 137 PHE CB C 13 43.004 0.003 . 1 . . 486 . . 137 PHE CB . 26584 1 422 . 1 1 137 137 PHE N N 15 123.723 0.008 . 1 . . 114 . . 137 PHE N . 26584 1 423 . 1 1 138 138 SER H H 1 7.542 0.002 . 1 . . 107 . . 138 SER H . 26584 1 424 . 1 1 138 138 SER CA C 13 57.216 0.055 . 1 . . 487 . . 138 SER CA . 26584 1 425 . 1 1 138 138 SER CB C 13 64.691 0.034 . 1 . . 414 . . 138 SER CB . 26584 1 426 . 1 1 138 138 SER N N 15 119.715 0.011 . 1 . . 108 . . 138 SER N . 26584 1 427 . 1 1 139 139 GLU H H 1 8.704 0.001 . 1 . . 93 . . 139 GLU H . 26584 1 428 . 1 1 139 139 GLU CA C 13 56.314 0.028 . 1 . . 413 . . 139 GLU CA . 26584 1 429 . 1 1 139 139 GLU CB C 13 35.168 0.019 . 1 . . 439 . . 139 GLU CB . 26584 1 430 . 1 1 139 139 GLU N N 15 125.776 0.011 . 1 . . 94 . . 139 GLU N . 26584 1 431 . 1 1 140 140 PHE H H 1 8.622 0.0 . 1 . . 19 . . 140 PHE H . 26584 1 432 . 1 1 140 140 PHE CA C 13 58.656 0.012 . 1 . . 441 . . 140 PHE CA . 26584 1 433 . 1 1 140 140 PHE CB C 13 40.770 0.029 . 1 . . 440 . . 140 PHE CB . 26584 1 434 . 1 1 140 140 PHE N N 15 129.167 0.041 . 1 . . 20 . . 140 PHE N . 26584 1 435 . 1 1 141 141 HIS H H 1 8.028 0.0 . 1 . . 172 . . 141 HIS H . 26584 1 436 . 1 1 141 141 HIS CA C 13 54.419 0.055 . 1 . . 507 . . 141 HIS CA . 26584 1 437 . 1 1 141 141 HIS CB C 13 31.563 0.008 . 1 . . 535 . . 141 HIS CB . 26584 1 438 . 1 1 141 141 HIS N N 15 123.336 0.003 . 1 . . 173 . . 141 HIS N . 26584 1 439 . 1 1 142 142 ASP H H 1 8.018 0.0 . 1 . . 21 . . 142 ASP H . 26584 1 440 . 1 1 142 142 ASP CA C 13 53.396 0.04 . 1 . . 530 . . 142 ASP CA . 26584 1 441 . 1 1 142 142 ASP CB C 13 42.550 0.012 . 1 . . 506 . . 142 ASP CB . 26584 1 442 . 1 1 142 142 ASP N N 15 120.446 0.011 . 1 . . 22 . . 142 ASP N . 26584 1 443 . 1 1 143 143 ALA H H 1 8.107 0.002 . 1 . . 243 . . 143 ALA H . 26584 1 444 . 1 1 143 143 ALA CA C 13 52.797 0.003 . 1 . . 364 . . 143 ALA CA . 26584 1 445 . 1 1 143 143 ALA CB C 13 19.025 0.003 . 1 . . 365 . . 143 ALA CB . 26584 1 446 . 1 1 143 143 ALA N N 15 122.675 0.019 . 1 . . 244 . . 143 ALA N . 26584 1 447 . 1 1 144 144 ASP H H 1 8.878 0.002 . 1 . . 253 . . 144 ASP H . 26584 1 448 . 1 1 144 144 ASP CA C 13 53.194 0.003 . 1 . . 469 . . 144 ASP CA . 26584 1 449 . 1 1 144 144 ASP CB C 13 41.641 0.01 . 1 . . 470 . . 144 ASP CB . 26584 1 450 . 1 1 144 144 ASP N N 15 120.855 0.002 . 1 . . 254 . . 144 ASP N . 26584 1 451 . 1 1 145 145 ALA H H 1 8.162 0.001 . 1 . . 212 . . 145 ALA H . 26584 1 452 . 1 1 145 145 ALA CA C 13 54.899 0.039 . 1 . . 324 . . 145 ALA CA . 26584 1 453 . 1 1 145 145 ALA CB C 13 18.505 0.003 . 1 . . 325 . . 145 ALA CB . 26584 1 454 . 1 1 145 145 ALA N N 15 117.891 0.032 . 1 . . 213 . . 145 ALA N . 26584 1 455 . 1 1 146 146 GLN H H 1 8.033 0.002 . 1 . . 322 . . 146 GLN H . 26584 1 456 . 1 1 146 146 GLN CA C 13 56.774 0.014 . 1 . . 503 . . 146 GLN CA . 26584 1 457 . 1 1 146 146 GLN CB C 13 31.171 0.012 . 1 . . 501 . . 146 GLN CB . 26584 1 458 . 1 1 146 146 GLN N N 15 113.403 0.0 . 1 . . 323 . . 146 GLN N . 26584 1 459 . 1 1 147 147 ASN H H 1 8.223 0.0 . 1 . . 156 . . 147 ASN H . 26584 1 460 . 1 1 147 147 ASN CA C 13 52.987 0.035 . 1 . . 341 . . 147 ASN CA . 26584 1 461 . 1 1 147 147 ASN CB C 13 41.239 0.007 . 1 . . 502 . . 147 ASN CB . 26584 1 462 . 1 1 147 147 ASN N N 15 119.703 0.009 . 1 . . 157 . . 147 ASN N . 26584 1 463 . 1 1 148 148 SER H H 1 8.908 0.001 . 1 . . 239 . . 148 SER H . 26584 1 464 . 1 1 148 148 SER CA C 13 61.678 0.028 . 1 . . 476 . . 148 SER CA . 26584 1 465 . 1 1 148 148 SER CB C 13 63.527 0.018 . 1 . . 342 . . 148 SER CB . 26584 1 466 . 1 1 148 148 SER N N 15 117.459 0.014 . 1 . . 240 . . 148 SER N . 26584 1 467 . 1 1 149 149 HIS H H 1 7.046 0.001 . 1 . . 202 . . 149 HIS H . 26584 1 468 . 1 1 149 149 HIS CA C 13 55.015 0.008 . 1 . . 329 . . 149 HIS CA . 26584 1 469 . 1 1 149 149 HIS CB C 13 35.082 0.025 . 1 . . 475 . . 149 HIS CB . 26584 1 470 . 1 1 149 149 HIS N N 15 118.100 0.007 . 1 . . 203 . . 149 HIS N . 26584 1 471 . 1 1 150 150 SER H H 1 8.629 0.0 . 1 . . 11 . . 150 SER H . 26584 1 472 . 1 1 150 150 SER CA C 13 58.615 0.008 . 1 . . 315 . . 150 SER CA . 26584 1 473 . 1 1 150 150 SER CB C 13 64.170 0.049 . 1 . . 328 . . 150 SER CB . 26584 1 474 . 1 1 150 150 SER N N 15 113.527 0.017 . 1 . . 12 . . 150 SER N . 26584 1 475 . 1 1 151 151 TYR H H 1 7.618 0.001 . 1 . . 267 . . 151 TYR H . 26584 1 476 . 1 1 151 151 TYR CA C 13 55.019 0.072 . 1 . . 436 . . 151 TYR CA . 26584 1 477 . 1 1 151 151 TYR CB C 13 39.228 0.019 . 1 . . 468 . . 151 TYR CB . 26584 1 478 . 1 1 151 151 TYR N N 15 115.013 0.058 . 1 . . 268 . . 151 TYR N . 26584 1 479 . 1 1 152 152 CYS H H 1 8.231 0.0 . 1 . . 83 . . 152 CYS H . 26584 1 480 . 1 1 152 152 CYS CB C 13 30.300 0.006 . 1 . . 435 . . 152 CYS CB . 26584 1 481 . 1 1 152 152 CYS N N 15 118.906 0.024 . 1 . . 84 . . 152 CYS N . 26584 1 482 . 1 1 153 153 PHE H H 1 8.410 0.002 . 1 . . 47 . . 153 PHE H . 26584 1 483 . 1 1 153 153 PHE CA C 13 55.540 0.013 . 1 . . 408 . . 153 PHE CA . 26584 1 484 . 1 1 153 153 PHE CB C 13 40.204 0.015 . 1 . . 407 . . 153 PHE CB . 26584 1 485 . 1 1 153 153 PHE N N 15 128.519 0.007 . 1 . . 48 . . 153 PHE N . 26584 1 486 . 1 1 154 154 GLU H H 1 9.814 0.002 . 1 . . 35 . . 154 GLU H . 26584 1 487 . 1 1 154 154 GLU CA C 13 54.735 0.028 . 1 . . 402 . . 154 GLU CA . 26584 1 488 . 1 1 154 154 GLU CB C 13 34.698 0.008 . 1 . . 403 . . 154 GLU CB . 26584 1 489 . 1 1 154 154 GLU N N 15 124.417 0.004 . 1 . . 36 . . 154 GLU N . 26584 1 490 . 1 1 155 155 ILE H H 1 8.629 0.001 . 1 . . 45 . . 155 ILE H . 26584 1 491 . 1 1 155 155 ILE CA C 13 60.166 0.003 . 1 . . 425 . . 155 ILE CA . 26584 1 492 . 1 1 155 155 ILE CB C 13 40.484 0.039 . 1 . . 426 . . 155 ILE CB . 26584 1 493 . 1 1 155 155 ILE N N 15 124.139 0.017 . 1 . . 46 . . 155 ILE N . 26584 1 494 . 1 1 156 156 LEU H H 1 9.316 0.0 . 1 . . 39 . . 156 LEU H . 26584 1 495 . 1 1 156 156 LEU CA C 13 53.456 0.003 . 1 . . 358 . . 156 LEU CA . 26584 1 496 . 1 1 156 156 LEU CB C 13 45.690 0.029 . 1 . . 357 . . 156 LEU CB . 26584 1 497 . 1 1 156 156 LEU N N 15 126.485 0.039 . 1 . . 40 . . 156 LEU N . 26584 1 498 . 1 1 157 157 GLU H H 1 9.338 0.0 . 1 . . 67 . . 157 GLU H . 26584 1 499 . 1 1 157 157 GLU CA C 13 54.859 0.006 . 1 . . 359 . . 157 GLU CA . 26584 1 500 . 1 1 157 157 GLU CB C 13 33.785 0.013 . 1 . . 547 . . 157 GLU CB . 26584 1 501 . 1 1 157 157 GLU N N 15 120.013 0.02 . 1 . . 68 . . 157 GLU N . 26584 1 502 . 1 1 158 158 ARG H H 1 8.232 0.003 . 1 . . 144 . . 158 ARG H . 26584 1 503 . 1 1 158 158 ARG CA C 13 57.467 0.032 . 1 . . 548 . . 158 ARG CA . 26584 1 504 . 1 1 158 158 ARG CB C 13 30.718 0.035 . 1 . . 449 . . 158 ARG CB . 26584 1 505 . 1 1 158 158 ARG N N 15 126.854 0.013 . 1 . . 145 . . 158 ARG N . 26584 1 506 . 1 1 159 159 ARG H H 1 7.994 0.001 . 1 . . 138 . . 159 ARG H . 26584 1 507 . 1 1 159 159 ARG N N 15 131.608 0.009 . 1 . . 139 . . 159 ARG N . 26584 1 stop_ save_