data_51003 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51003 _Entry.Title ; Role of active site loop dynamics in ligand release from E. coli dihydrofolate reductase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-01 _Entry.Accession_date 2021-07-01 _Entry.Last_release_date 2021-07-01 _Entry.Original_release_date 2021-07-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 1 _Entry.Generated_software_label $software_1 _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 Amrinder Singh . . . . 51003 2 Robert Fenwick . B. . . 51003 3 Helen Dyson . J. . . 51003 4 Peter Wright . E. . . 51003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 147 51003 '1H chemical shifts' 147 51003 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-01-10 2021-07-01 update BMRB 'update entry citation' 51003 1 . . 2021-07-09 2021-07-01 original author 'original release' 51003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51004 'N23PPS148A:ddTHF diary complex' 51003 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51003 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34428034 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Role of Active Site Loop Dynamics in Mediating Ligand Release from E. coli Dihydrofolate Reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 35 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2663 _Citation.Page_last 2671 _Citation.Year 2021 _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 Amrinder Singh . . . . 51003 1 2 Robert Fenwick . B. . . 51003 1 3 Helen Dyson . J. . . 51003 1 4 Peter Wright . E. . . 51003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51003 _Assembly.ID 1 _Assembly.Name 'N23PPS148A E. coli DHFR' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'N23PPS148A E.coli DHFR' 1 $entity_1 . . yes native no no . . . 51003 1 2 ddTHF 2 $entity_DDF . . no native no no . . . 51003 1 3 NADP 3 $entity_NAP . . no native no no . . . 51003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MISLIAALAVDRVIGMENAM PWPPLPADLAWFKRNTLNKP VIMGRHTWESIGRPLPGRKN IILSSQPGTDDRVTWVKSVD EAIAACGDVPEIMVIGGGRV YEQFLPKAQKLYLTHIDAEV EGDTHFPDYEPDDWESVFSE FHDADAQNAHSYCFEILERR ; _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 160 _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 . _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 1 MET . 51003 1 2 2 ILE . 51003 1 3 3 SER . 51003 1 4 4 LEU . 51003 1 5 5 ILE . 51003 1 6 6 ALA . 51003 1 7 7 ALA . 51003 1 8 8 LEU . 51003 1 9 9 ALA . 51003 1 10 10 VAL . 51003 1 11 11 ASP . 51003 1 12 12 ARG . 51003 1 13 13 VAL . 51003 1 14 14 ILE . 51003 1 15 15 GLY . 51003 1 16 16 MET . 51003 1 17 17 GLU . 51003 1 18 18 ASN . 51003 1 19 19 ALA . 51003 1 20 20 MET . 51003 1 21 21 PRO . 51003 1 22 22 TRP . 51003 1 23 23 PRO . 51003 1 24 23A PRO . 51003 1 25 24 LEU . 51003 1 26 25 PRO . 51003 1 27 26 ALA . 51003 1 28 27 ASP . 51003 1 29 28 LEU . 51003 1 30 29 ALA . 51003 1 31 30 TRP . 51003 1 32 31 PHE . 51003 1 33 32 LYS . 51003 1 34 33 ARG . 51003 1 35 34 ASN . 51003 1 36 35 THR . 51003 1 37 36 LEU . 51003 1 38 37 ASN . 51003 1 39 38 LYS . 51003 1 40 39 PRO . 51003 1 41 40 VAL . 51003 1 42 41 ILE . 51003 1 43 42 MET . 51003 1 44 43 GLY . 51003 1 45 44 ARG . 51003 1 46 45 HIS . 51003 1 47 46 THR . 51003 1 48 47 TRP . 51003 1 49 48 GLU . 51003 1 50 49 SER . 51003 1 51 50 ILE . 51003 1 52 51 GLY . 51003 1 53 52 ARG . 51003 1 54 53 PRO . 51003 1 55 54 LEU . 51003 1 56 55 PRO . 51003 1 57 56 GLY . 51003 1 58 57 ARG . 51003 1 59 58 LYS . 51003 1 60 59 ASN . 51003 1 61 60 ILE . 51003 1 62 61 ILE . 51003 1 63 62 LEU . 51003 1 64 63 SER . 51003 1 65 64 SER . 51003 1 66 65 GLN . 51003 1 67 66 PRO . 51003 1 68 67 GLY . 51003 1 69 68 THR . 51003 1 70 69 ASP . 51003 1 71 70 ASP . 51003 1 72 71 ARG . 51003 1 73 72 VAL . 51003 1 74 73 THR . 51003 1 75 74 TRP . 51003 1 76 75 VAL . 51003 1 77 76 LYS . 51003 1 78 77 SER . 51003 1 79 78 VAL . 51003 1 80 79 ASP . 51003 1 81 80 GLU . 51003 1 82 81 ALA . 51003 1 83 82 ILE . 51003 1 84 83 ALA . 51003 1 85 84 ALA . 51003 1 86 85 CYS . 51003 1 87 86 GLY . 51003 1 88 87 ASP . 51003 1 89 88 VAL . 51003 1 90 89 PRO . 51003 1 91 90 GLU . 51003 1 92 91 ILE . 51003 1 93 92 MET . 51003 1 94 93 VAL . 51003 1 95 94 ILE . 51003 1 96 95 GLY . 51003 1 97 96 GLY . 51003 1 98 97 GLY . 51003 1 99 98 ARG . 51003 1 100 99 VAL . 51003 1 101 100 TYR . 51003 1 102 101 GLU . 51003 1 103 102 GLN . 51003 1 104 103 PHE . 51003 1 105 104 LEU . 51003 1 106 105 PRO . 51003 1 107 106 LYS . 51003 1 108 107 ALA . 51003 1 109 108 GLN . 51003 1 110 109 LYS . 51003 1 111 110 LEU . 51003 1 112 111 TYR . 51003 1 113 112 LEU . 51003 1 114 113 THR . 51003 1 115 114 HIS . 51003 1 116 115 ILE . 51003 1 117 116 ASP . 51003 1 118 117 ALA . 51003 1 119 118 GLU . 51003 1 120 119 VAL . 51003 1 121 120 GLU . 51003 1 122 121 GLY . 51003 1 123 122 ASP . 51003 1 124 123 THR . 51003 1 125 124 HIS . 51003 1 126 125 PHE . 51003 1 127 126 PRO . 51003 1 128 127 ASP . 51003 1 129 128 TYR . 51003 1 130 129 GLU . 51003 1 131 130 PRO . 51003 1 132 131 ASP . 51003 1 133 132 ASP . 51003 1 134 133 TRP . 51003 1 135 134 GLU . 51003 1 136 135 SER . 51003 1 137 136 VAL . 51003 1 138 137 PHE . 51003 1 139 138 SER . 51003 1 140 139 GLU . 51003 1 141 140 PHE . 51003 1 142 141 HIS . 51003 1 143 142 ASP . 51003 1 144 143 ALA . 51003 1 145 144 ASP . 51003 1 146 145 ALA . 51003 1 147 146 GLN . 51003 1 148 147 ASN . 51003 1 149 148 ALA . 51003 1 150 149 HIS . 51003 1 151 150 SER . 51003 1 152 151 TYR . 51003 1 153 152 CYS . 51003 1 154 153 PHE . 51003 1 155 154 GLU . 51003 1 156 155 ILE . 51003 1 157 156 LEU . 51003 1 158 157 GLU . 51003 1 159 158 ARG . 51003 1 160 159 ARG . 51003 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 51003 1 . ILE 2 2 51003 1 . SER 3 3 51003 1 . LEU 4 4 51003 1 . ILE 5 5 51003 1 . ALA 6 6 51003 1 . ALA 7 7 51003 1 . LEU 8 8 51003 1 . ALA 9 9 51003 1 . VAL 10 10 51003 1 . ASP 11 11 51003 1 . ARG 12 12 51003 1 . VAL 13 13 51003 1 . ILE 14 14 51003 1 . GLY 15 15 51003 1 . MET 16 16 51003 1 . GLU 17 17 51003 1 . ASN 18 18 51003 1 . ALA 19 19 51003 1 . MET 20 20 51003 1 . PRO 21 21 51003 1 . TRP 22 22 51003 1 . PRO 23 23 51003 1 . PRO 24 24 51003 1 . LEU 25 25 51003 1 . PRO 26 26 51003 1 . ALA 27 27 51003 1 . ASP 28 28 51003 1 . LEU 29 29 51003 1 . ALA 30 30 51003 1 . TRP 31 31 51003 1 . PHE 32 32 51003 1 . LYS 33 33 51003 1 . ARG 34 34 51003 1 . ASN 35 35 51003 1 . THR 36 36 51003 1 . LEU 37 37 51003 1 . ASN 38 38 51003 1 . LYS 39 39 51003 1 . PRO 40 40 51003 1 . VAL 41 41 51003 1 . ILE 42 42 51003 1 . MET 43 43 51003 1 . GLY 44 44 51003 1 . ARG 45 45 51003 1 . HIS 46 46 51003 1 . THR 47 47 51003 1 . TRP 48 48 51003 1 . GLU 49 49 51003 1 . SER 50 50 51003 1 . ILE 51 51 51003 1 . GLY 52 52 51003 1 . ARG 53 53 51003 1 . PRO 54 54 51003 1 . LEU 55 55 51003 1 . PRO 56 56 51003 1 . GLY 57 57 51003 1 . ARG 58 58 51003 1 . LYS 59 59 51003 1 . ASN 60 60 51003 1 . ILE 61 61 51003 1 . ILE 62 62 51003 1 . LEU 63 63 51003 1 . SER 64 64 51003 1 . SER 65 65 51003 1 . GLN 66 66 51003 1 . PRO 67 67 51003 1 . GLY 68 68 51003 1 . THR 69 69 51003 1 . ASP 70 70 51003 1 . ASP 71 71 51003 1 . ARG 72 72 51003 1 . VAL 73 73 51003 1 . THR 74 74 51003 1 . TRP 75 75 51003 1 . VAL 76 76 51003 1 . LYS 77 77 51003 1 . SER 78 78 51003 1 . VAL 79 79 51003 1 . ASP 80 80 51003 1 . GLU 81 81 51003 1 . ALA 82 82 51003 1 . ILE 83 83 51003 1 . ALA 84 84 51003 1 . ALA 85 85 51003 1 . CYS 86 86 51003 1 . GLY 87 87 51003 1 . ASP 88 88 51003 1 . VAL 89 89 51003 1 . PRO 90 90 51003 1 . GLU 91 91 51003 1 . ILE 92 92 51003 1 . MET 93 93 51003 1 . VAL 94 94 51003 1 . ILE 95 95 51003 1 . GLY 96 96 51003 1 . GLY 97 97 51003 1 . GLY 98 98 51003 1 . ARG 99 99 51003 1 . VAL 100 100 51003 1 . TYR 101 101 51003 1 . GLU 102 102 51003 1 . GLN 103 103 51003 1 . PHE 104 104 51003 1 . LEU 105 105 51003 1 . PRO 106 106 51003 1 . LYS 107 107 51003 1 . ALA 108 108 51003 1 . GLN 109 109 51003 1 . LYS 110 110 51003 1 . LEU 111 111 51003 1 . TYR 112 112 51003 1 . LEU 113 113 51003 1 . THR 114 114 51003 1 . HIS 115 115 51003 1 . ILE 116 116 51003 1 . ASP 117 117 51003 1 . ALA 118 118 51003 1 . GLU 119 119 51003 1 . VAL 120 120 51003 1 . GLU 121 121 51003 1 . GLY 122 122 51003 1 . ASP 123 123 51003 1 . THR 124 124 51003 1 . HIS 125 125 51003 1 . PHE 126 126 51003 1 . PRO 127 127 51003 1 . ASP 128 128 51003 1 . TYR 129 129 51003 1 . GLU 130 130 51003 1 . PRO 131 131 51003 1 . ASP 132 132 51003 1 . ASP 133 133 51003 1 . TRP 134 134 51003 1 . GLU 135 135 51003 1 . SER 136 136 51003 1 . VAL 137 137 51003 1 . PHE 138 138 51003 1 . SER 139 139 51003 1 . GLU 140 140 51003 1 . PHE 141 141 51003 1 . HIS 142 142 51003 1 . ASP 143 143 51003 1 . ALA 144 144 51003 1 . ASP 145 145 51003 1 . ALA 146 146 51003 1 . GLN 147 147 51003 1 . ASN 148 148 51003 1 . ALA 149 149 51003 1 . HIS 150 150 51003 1 . SER 151 151 51003 1 . TYR 152 152 51003 1 . CYS 153 153 51003 1 . PHE 154 154 51003 1 . GLU 155 155 51003 1 . ILE 156 156 51003 1 . LEU 157 157 51003 1 . GLU 158 158 51003 1 . ARG 159 159 51003 1 . ARG 160 160 51003 1 stop_ save_ save_entity_DDF _Entity.Sf_category entity _Entity.Sf_framecode entity_DDF _Entity.Entry_ID 51003 _Entity.ID 2 _Entity.BMRB_code DDF _Entity.Name entity_DDF _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 DDF _Entity.Nonpolymer_comp_label $chem_comp_DDF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 443.453 _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 '5,10-DIDEAZATETRAHYDROFOLIC ACID' BMRB 51003 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID '5,10-DIDEAZATETRAHYDROFOLIC ACID' BMRB 51003 2 DDF 'Three letter code' 51003 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 DDF $chem_comp_DDF 51003 2 stop_ save_ save_entity_NAP _Entity.Sf_category entity _Entity.Sf_framecode entity_NAP _Entity.Entry_ID 51003 _Entity.ID 3 _Entity.BMRB_code NAP _Entity.Name entity_NAP _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 3 _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 51003 3 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 51003 3 NAP 'Three letter code' 51003 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 NAP $chem_comp_NAP 51003 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51003 _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 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 51003 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51003 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21b . . . 51003 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DDF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DDF _Chem_comp.Entry_ID 51003 _Chem_comp.ID DDF _Chem_comp.Provenance PDB _Chem_comp.Name '5,10-DIDEAZATETRAHYDROFOLIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DDF _Chem_comp.PDB_code DDF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DDF _Chem_comp.Number_atoms_all 57 _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/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1 ; _Chem_comp.Mon_nstd_flag no _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 no _Chem_comp.Formula 'C21 H25 N5 O6' _Chem_comp.Formula_weight 443.453 _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 1DYJ _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/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1 ; InChI InChI 1.03 51003 DDF NC1=NC(=O)C2=C(NC[C@H](CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C2)N1 SMILES_CANONICAL CACTVS 3.341 51003 DDF NC1=NC(=O)C2=C(NC[CH](CCc3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O)C2)N1 SMILES CACTVS 3.341 51003 DDF O=C(O)C(NC(=O)c1ccc(cc1)CCC3CNC=2NC(=NC(=O)C=2C3)N)CCC(=O)O SMILES ACDLabs 10.04 51003 DDF ZUQBAQVRAURMCL-DOMZBBRYSA-N InChIKey InChI 1.03 51003 DDF c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 51003 DDF c1cc(ccc1CC[C@@H]2CC3=C(NC2)NC(=NC3=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51003 DDF 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-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51003 DDF 'N-[(4-{2-[(6R)-2-amino-4-oxo-1,4,5,6,7,8-hexahydropyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)carbonyl]-L-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 51003 DDF 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 Y N . . . . 22.798 . 57.887 . 22.476 . -0.920 -0.394 8.027 1 . 51003 DDF C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 23.575 . 58.256 . 23.449 . -0.216 0.379 8.898 2 . 51003 DDF NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 N N . . . . 24.752 . 58.610 . 23.331 . -0.503 0.319 10.236 3 . 51003 DDF N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 23.064 . 58.249 . 24.797 . 0.739 1.180 8.477 4 . 51003 DDF C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 21.811 . 57.861 . 25.019 . 1.047 1.261 7.173 5 . 51003 DDF O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 21.385 . 57.839 . 26.194 . 1.937 2.011 6.799 6 . 51003 DDF C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 21.012 . 57.489 . 23.920 . 0.341 0.476 6.236 7 . 51003 DDF C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 19.528 . 57.203 . 24.213 . 0.704 0.563 4.779 8 . 51003 DDF C6 C6 C6 C6 . C . . R 0 . . . 1 N N . . . . 18.723 . 57.437 . 23.051 . -0.447 0.055 3.911 9 . 51003 DDF C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 19.377 . 56.932 . 21.846 . -0.895 -1.313 4.442 10 . 51003 DDF N8 N8 N8 N8 . N . . N 0 . . . 1 N N . . . . 20.725 . 57.291 . 21.541 . -1.378 -1.124 5.817 11 . 51003 DDF C8A C8A C8A C8A . C . . N 0 . . . 1 Y N . . . . 21.503 . 57.498 . 22.718 . -0.648 -0.343 6.683 12 . 51003 DDF C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 18.461 . 58.938 . 22.967 . 0.020 -0.084 2.461 13 . 51003 DDF C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 17.617 . 59.331 . 24.119 . -1.130 -0.612 1.602 14 . 51003 DDF C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 18.104 . 63.702 . 25.027 . 0.177 -1.004 -2.449 15 . 51003 DDF C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 17.577 . 62.817 . 25.941 . 0.315 -2.072 -1.562 16 . 51003 DDF C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 17.404 . 61.421 . 25.650 . -0.108 -1.939 -0.256 17 . 51003 DDF C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 17.794 . 60.862 . 24.365 . -0.669 -0.750 0.174 18 . 51003 DDF C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 18.335 . 61.777 . 23.446 . -0.813 0.310 -0.701 19 . 51003 DDF C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 18.472 . 63.174 . 23.802 . -0.388 0.192 -2.008 20 . 51003 DDF C C C C . C . . N 0 . . . 1 N N . . . . 18.263 . 65.204 . 25.311 . 0.630 -1.139 -3.850 21 . 51003 DDF O O O O . O . . N 0 . . . 1 N N . . . . 17.609 . 65.755 . 26.293 . 1.123 -2.183 -4.231 22 . 51003 DDF N N N N . N . . N 0 . . . 1 N N . . . . 19.011 . 65.889 . 24.387 . 0.495 -0.106 -4.705 23 . 51003 DDF CA CA CA CA . C . . S 0 . . . 1 N N . . . . 19.509 . 67.156 . 24.387 . 0.944 -0.240 -6.093 24 . 51003 DDF CB CB CB CB . C . . N 0 . . . 1 N N . . . . 20.594 . 67.321 . 25.318 . 0.081 0.644 -6.995 25 . 51003 DDF CG CG CG CG . C . . N 0 . . . 1 N N . . . . 20.090 . 68.155 . 26.394 . -1.381 0.210 -6.888 26 . 51003 DDF CD CD CD CD . C . . N 0 . . . 1 N N . . . . 21.067 . 68.021 . 27.317 . -2.230 1.081 -7.776 27 . 51003 DDF OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 20.473 . 67.922 . 28.553 . -1.718 1.960 -8.429 28 . 51003 DDF OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 22.358 . 67.954 . 26.965 . -3.556 0.882 -7.843 29 . 51003 DDF CT CT CT CT . C . . N 0 . . . 1 N N . . . . 19.939 . 67.403 . 23.171 . 2.385 0.187 -6.199 30 . 51003 DDF O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 20.437 . 66.474 . 22.456 . 3.103 -0.311 -7.033 31 . 51003 DDF O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 19.703 . 68.609 . 22.807 . 2.870 1.121 -5.367 32 . 51003 DDF HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 23.264 . 57.138 . 21.963 . -1.621 -0.978 8.357 33 . 51003 DDF HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 25.362 . 58.899 . 24.095 . -0.004 0.864 10.864 34 . 51003 DDF HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 24.760 . 59.367 . 22.648 . -1.209 -0.264 10.554 35 . 51003 DDF H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . 19.378 . 56.174 . 24.617 . 0.918 1.601 4.523 36 . 51003 DDF H52 H52 H52 2H5 . H . . N 0 . . . 1 N N . . . . 19.162 . 57.784 . 25.091 . 1.591 -0.041 4.592 37 . 51003 DDF H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 17.755 . 56.888 . 23.130 . -1.280 0.757 3.960 38 . 51003 DDF H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 19.306 . 55.819 . 21.852 . -0.052 -2.004 4.439 39 . 51003 DDF H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 18.740 . 57.194 . 20.969 . -1.698 -1.706 3.819 40 . 51003 DDF HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 N N . . . . 20.761 . 58.103 . 20.926 . -2.201 -1.545 6.110 41 . 51003 DDF H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 19.401 . 59.534 . 22.901 . 0.338 0.888 2.086 42 . 51003 DDF H92 H92 H92 2H9 . H . . N 0 . . . 1 N N . . . . 18.019 . 59.241 . 21.989 . 0.857 -0.782 2.415 43 . 51003 DDF H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 16.548 . 59.040 . 23.985 . -1.447 -1.585 1.977 44 . 51003 DDF H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 17.828 . 58.724 . 25.030 . -1.966 0.085 1.648 45 . 51003 DDF H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 17.289 . 63.232 . 26.921 . 0.753 -3.001 -1.896 46 . 51003 DDF H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 16.965 . 60.769 . 26.424 . -0.001 -2.765 0.431 47 . 51003 DDF H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 18.648 . 61.403 . 22.456 . -1.252 1.236 -0.359 48 . 51003 DDF H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 18.891 . 63.895 . 23.080 . -0.498 1.023 -2.690 49 . 51003 DDF HN HN HN HN . H . . N 0 . . . 1 N N . . . . 19.238 . 65.359 . 23.545 . 0.101 0.726 -4.401 50 . 51003 DDF HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.704 . 67.861 . 24.700 . 0.849 -1.280 -6.406 51 . 51003 DDF HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 21.022 . 66.354 . 25.672 . 0.176 1.684 -6.682 52 . 51003 DDF HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 21.522 . 67.720 . 24.847 . 0.415 0.544 -8.028 53 . 51003 DDF HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . 19.845 . 69.204 . 26.108 . -1.475 -0.829 -7.201 54 . 51003 DDF HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . 19.062 . 67.905 . 26.748 . -1.715 0.310 -5.855 55 . 51003 DDF HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 N N . . . . 23.045 . 67.859 . 27.614 . -4.101 1.441 -8.413 56 . 51003 DDF HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 20.014 . 68.787 . 21.927 . 3.795 1.396 -5.435 57 . 51003 DDF 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 Y N 1 . 51003 DDF 2 . SING N1 C8A Y N 2 . 51003 DDF 3 . SING N1 HN1 N N 3 . 51003 DDF 4 . SING C2 NA2 N N 4 . 51003 DDF 5 . DOUB C2 N3 Y N 5 . 51003 DDF 6 . SING NA2 HN21 N N 6 . 51003 DDF 7 . SING NA2 HN22 N N 7 . 51003 DDF 8 . SING N3 C4 Y N 8 . 51003 DDF 9 . DOUB C4 O4 N N 9 . 51003 DDF 10 . SING C4 C4A Y N 10 . 51003 DDF 11 . SING C4A C5 N N 11 . 51003 DDF 12 . DOUB C4A C8A Y N 12 . 51003 DDF 13 . SING C5 C6 N N 13 . 51003 DDF 14 . SING C5 H51 N N 14 . 51003 DDF 15 . SING C5 H52 N N 15 . 51003 DDF 16 . SING C6 C7 N N 16 . 51003 DDF 17 . SING C6 C9 N N 17 . 51003 DDF 18 . SING C6 H6 N N 18 . 51003 DDF 19 . SING C7 N8 N N 19 . 51003 DDF 20 . SING C7 H71 N N 20 . 51003 DDF 21 . SING C7 H72 N N 21 . 51003 DDF 22 . SING N8 C8A N N 22 . 51003 DDF 23 . SING N8 HN8 N N 23 . 51003 DDF 24 . SING C9 C10 N N 24 . 51003 DDF 25 . SING C9 H91 N N 25 . 51003 DDF 26 . SING C9 H92 N N 26 . 51003 DDF 27 . SING C10 C14 N N 27 . 51003 DDF 28 . SING C10 H101 N N 28 . 51003 DDF 29 . SING C10 H102 N N 29 . 51003 DDF 30 . DOUB C11 C12 Y N 30 . 51003 DDF 31 . SING C11 C16 Y N 31 . 51003 DDF 32 . SING C11 C N N 32 . 51003 DDF 33 . SING C12 C13 Y N 33 . 51003 DDF 34 . SING C12 H12 N N 34 . 51003 DDF 35 . DOUB C13 C14 Y N 35 . 51003 DDF 36 . SING C13 H13 N N 36 . 51003 DDF 37 . SING C14 C15 Y N 37 . 51003 DDF 38 . DOUB C15 C16 Y N 38 . 51003 DDF 39 . SING C15 H15 N N 39 . 51003 DDF 40 . SING C16 H16 N N 40 . 51003 DDF 41 . DOUB C O N N 41 . 51003 DDF 42 . SING C N N N 42 . 51003 DDF 43 . SING N CA N N 43 . 51003 DDF 44 . SING N HN N N 44 . 51003 DDF 45 . SING CA CB N N 45 . 51003 DDF 46 . SING CA CT N N 46 . 51003 DDF 47 . SING CA HA N N 47 . 51003 DDF 48 . SING CB CG N N 48 . 51003 DDF 49 . SING CB HB1 N N 49 . 51003 DDF 50 . SING CB HB2 N N 50 . 51003 DDF 51 . SING CG CD N N 51 . 51003 DDF 52 . SING CG HG1 N N 52 . 51003 DDF 53 . SING CG HG2 N N 53 . 51003 DDF 54 . DOUB CD OE1 N N 54 . 51003 DDF 55 . SING CD OE2 N N 55 . 51003 DDF 56 . SING OE2 HOE2 N N 56 . 51003 DDF 57 . DOUB CT O1 N N 57 . 51003 DDF 58 . SING CT O2 N N 58 . 51003 DDF 59 . SING O2 HO2 N N 59 . 51003 DDF stop_ save_ save_chem_comp_NAP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAP _Chem_comp.Entry_ID 51003 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 no _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 51003 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 51003 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 51003 NAP XJLXINKUBYWONI-NNYOXOHSSA-N InChIKey InChI 1.03 51003 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 51003 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 51003 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 51003 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 N N . . . . 17.174 . 26.134 . 12.040 . -0.035 -0.972 0.719 1 . 51003 NAP O1A O1A O1A AO1 . O . . N 0 . . . 1 N N . . . . 16.048 . 25.314 . 12.500 . 0.490 -0.256 1.903 2 . 51003 NAP O2A O2A O2A AO2 . O . . N 0 . . . 1 N N . . . . 18.478 . 26.114 . 12.670 . -0.725 -2.349 1.187 3 . 51003 NAP O5B O5B O5B AO5* . O . . N 0 . . . 1 N N . . . . 17.317 . 25.889 . 10.437 . -1.126 -0.051 -0.026 4 . 51003 NAP C5B C5B C5B AC5* . C . . N 0 . . . 1 N N . . . . 17.813 . 26.990 . 9.495 . -2.109 0.297 0.952 5 . 51003 NAP C4B C4B C4B AC4* . C . . R 0 . . . 1 N N . . . . 17.962 . 26.155 . 8.345 . -3.181 1.177 0.307 6 . 51003 NAP O4B O4B O4B AO4* . O . . N 0 . . . 1 N N . . . . 17.859 . 27.351 . 7.294 . -3.920 0.416 -0.663 7 . 51003 NAP C3B C3B C3B AC3* . C . . R 0 . . . 1 N N . . . . 18.840 . 25.789 . 7.535 . -4.181 1.655 1.377 8 . 51003 NAP O3B O3B O3B AO3* . O . . N 0 . . . 1 N N . . . . 18.208 . 24.597 . 7.839 . -4.196 3.082 1.456 9 . 51003 NAP C2B C2B C2B AC2* . C . . R 0 . . . 1 N N . . . . 19.276 . 25.751 . 6.147 . -5.550 1.124 0.876 10 . 51003 NAP O2B O2B O2B AO2* . O . . N 0 . . . 1 N N . . . . 18.883 . 24.739 . 5.481 . -6.576 2.099 1.071 11 . 51003 NAP C1B C1B C1B AC1* . C . . R 0 . . . 1 N N . . . . 18.394 . 26.894 . 5.988 . -5.279 0.901 -0.633 12 . 51003 NAP N9A N9A N9A AN9 . N . . N 0 . . . 1 Y N . . . . 19.237 . 28.090 . 5.590 . -6.196 -0.101 -1.183 13 . 51003 NAP C8A C8A C8A AC8 . C . . N 0 . . . 1 Y N . . . . 20.466 . 28.637 . 6.011 . -5.978 -1.445 -1.249 14 . 51003 NAP N7A N7A N7A AN7 . N . . N 0 . . . 1 Y N . . . . 20.935 . 29.548 . 5.192 . -7.000 -2.036 -1.795 15 . 51003 NAP C5A C5A C5A AC5 . C . . N 0 . . . 1 Y N . . . . 20.003 . 29.624 . 4.173 . -7.938 -1.111 -2.114 16 . 51003 NAP C6A C6A C6A AC6 . C . . N 0 . . . 1 Y N . . . . 19.935 . 30.402 . 2.975 . -9.210 -1.158 -2.708 17 . 51003 NAP N6A N6A N6A AN6 . N . . N 0 . . . 1 N N . . . . 20.889 . 31.262 . 2.635 . -9.759 -2.363 -3.112 18 . 51003 NAP N1A N1A N1A AN1 . N . . N 0 . . . 1 Y N . . . . 18.841 . 30.230 . 2.153 . -9.874 -0.019 -2.874 19 . 51003 NAP C2A C2A C2A AC2 . C . . N 0 . . . 1 Y N . . . . 17.867 . 29.350 . 2.480 . -9.358 1.135 -2.492 20 . 51003 NAP N3A N3A N3A AN3 . N . . N 0 . . . 1 Y N . . . . 17.859 . 28.574 . 3.579 . -8.171 1.227 -1.931 21 . 51003 NAP C4A C4A C4A AC4 . C . . N 0 . . . 1 Y N . . . . 18.962 . 28.758 . 4.395 . -7.435 0.141 -1.720 22 . 51003 NAP O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . 16.458 . 27.566 . 12.208 . 1.175 -1.294 -0.293 23 . 51003 NAP PN PN PN NP . P . . N 0 . . . 1 N N . . . . 15.216 . 28.068 . 13.153 . 2.390 -1.858 0.599 24 . 51003 NAP O1N O1N O1N NO1 . O . . N 0 . . . 1 N N . . . . 13.983 . 27.417 . 12.642 . 2.142 -3.348 0.925 25 . 51003 NAP O2N O2N O2N NO2 . O . . N -1 . . . 1 N N . . . . 15.308 . 29.554 . 13.093 . 2.481 -1.051 1.914 26 . 51003 NAP O5D O5D O5D NO5* . O . . N 0 . . . 1 N N . . . . 15.487 . 27.658 . 14.685 . 3.770 -1.710 -0.218 27 . 51003 NAP C5D C5D C5D NC5* . C . . N 0 . . . 1 N N . . . . 16.599 . 28.169 . 15.475 . 4.818 -2.114 0.665 28 . 51003 NAP C4D C4D C4D NC4* . C . . R 0 . . . 1 N N . . . . 17.395 . 26.968 . 16.025 . 6.164 -1.997 -0.053 29 . 51003 NAP O4D O4D O4D NO4* . O . . N 0 . . . 1 N N . . . . 18.653 . 27.366 . 16.614 . 6.466 -0.613 -0.332 30 . 51003 NAP C3D C3D C3D NC3* . C . . S 0 . . . 1 N N . . . . 16.694 . 26.193 . 17.167 . 7.310 -2.474 0.866 31 . 51003 NAP O3D O3D O3D NO3* . O . . N 0 . . . 1 N N . . . . 17.085 . 24.806 . 17.287 . 7.670 -3.822 0.559 32 . 51003 NAP C2D C2D C2D NC2* . C . . R 0 . . . 1 N N . . . . 17.093 . 26.936 . 18.393 . 8.478 -1.513 0.540 33 . 51003 NAP O2D O2D O2D NO2* . O . . N 0 . . . 1 N N . . . . 16.979 . 26.205 . 19.588 . 9.595 -2.239 0.025 34 . 51003 NAP C1D C1D C1D NC1* . C . . R 0 . . . 1 N N . . . . 18.569 . 27.243 . 18.038 . 7.895 -0.568 -0.534 35 . 51003 NAP N1N N1N N1N NN1 . N . . N 1 . . . 1 Y N . . . . 19.125 . 28.361 . 18.811 . 8.395 0.795 -0.341 36 . 51003 NAP C2N C2N C2N NC2 . C . . N 0 . . . 1 Y N . . . . 18.555 . 29.641 . 18.667 . 9.364 1.237 -1.116 37 . 51003 NAP C3N C3N C3N NC3 . C . . N 0 . . . 1 Y N . . . . 19.141 . 30.683 . 19.465 . 9.869 2.527 -0.955 38 . 51003 NAP C7N C7N C7N NC7 . C . . N 0 . . . 1 N N . . . . 18.652 . 32.050 . 19.414 . 10.961 3.021 -1.820 39 . 51003 NAP O7N O7N O7N NO7 . O . . N 0 . . . 1 N N . . . . 19.161 . 32.943 . 20.102 . 11.430 2.299 -2.678 40 . 51003 NAP N7N N7N N7N NN7 . N . . N 0 . . . 1 N N . . . . 17.622 . 32.390 . 18.616 . 11.437 4.272 -1.658 41 . 51003 NAP C4N C4N C4N NC4 . C . . N 0 . . . 1 Y N . . . . 20.222 . 30.376 . 20.317 . 9.320 3.349 0.037 42 . 51003 NAP C5N C5N C5N NC5 . C . . N 0 . . . 1 Y N . . . . 20.746 . 29.139 . 20.435 . 8.300 2.840 0.821 43 . 51003 NAP C6N C6N C6N NC6 . C . . N 0 . . . 1 Y N . . . . 20.202 . 28.129 . 19.681 . 7.859 1.547 0.601 44 . 51003 NAP P2B P2B P2B AP2* . P . . N 0 . . . 1 N N . . . . 19.664 . 24.555 . 4.097 . -7.765 1.370 1.875 45 . 51003 NAP O1X O1X O1X AOP1 . O . . N 0 . . . 1 N N . . . . 21.117 . 24.360 . 4.404 . -7.226 0.774 3.119 46 . 51003 NAP O2X O2X O2X AOP2 . O . . N 0 . . . 1 N N . . . . 18.964 . 23.410 . 3.543 . -8.903 2.447 2.246 47 . 51003 NAP O3X O3X O3X AOP3 . O . . N 0 . . . 1 N N . . . . 19.391 . 25.798 . 3.381 . -8.402 0.211 0.957 48 . 51003 NAP HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 19.207 . 26.645 . 12.372 . -1.053 -2.783 0.387 49 . 51003 NAP H51A H51A H51A AH51 . H . . N 0 . . . 0 N N . . . . 17.176 . 27.899 . 9.389 . -2.570 -0.610 1.343 50 . 51003 NAP H52A H52A H52A AH52 . H . . N 0 . . . 0 N N . . . . 18.702 . 27.579 . 9.819 . -1.633 0.843 1.767 51 . 51003 NAP H4B H4B H4B AH4* . H . . N 0 . . . 1 N N . . . . 17.494 . 25.243 . 8.784 . -2.714 2.037 -0.175 52 . 51003 NAP H3B H3B H3B AH3* . H . . N 0 . . . 1 N N . . . . 19.753 . 26.421 . 7.625 . -3.936 1.223 2.347 53 . 51003 NAP HO3A HO3A HO3A AHO3 . H . . N 0 . . . 0 N N . . . . 18.875 . 24.318 . 7.223 . -3.323 3.353 1.772 54 . 51003 NAP H2B H2B H2B AH2* . H . . N 0 . . . 1 N N . . . . 20.353 . 25.734 . 5.862 . -5.809 0.186 1.368 55 . 51003 NAP H1B H1B H1B AH1* . H . . N 0 . . . 1 N N . . . . 17.599 . 26.587 . 5.268 . -5.364 1.839 -1.182 56 . 51003 NAP H8A H8A H8A AH8 . H . . N 0 . . . 1 N N . . . . 21.025 . 28.369 . 6.923 . -5.087 -1.946 -0.899 57 . 51003 NAP H61A H61A H61A AH61 . H . . N 0 . . . 0 N N . . . . 20.840 . 31.816 . 1.780 . -9.265 -3.187 -2.985 58 . 51003 NAP H62A H62A H62A AH62 . H . . N 0 . . . 0 N N . . . . 21.774 . 30.755 . 2.625 . -10.638 -2.382 -3.521 59 . 51003 NAP H2A H2A H2A AH2 . H . . N 0 . . . 1 N N . . . . 17.008 . 29.257 . 1.793 . -9.932 2.037 -2.646 60 . 51003 NAP H51N H51N H51N NH51 . H . . N 0 . . . 0 N N . . . . 17.238 . 28.882 . 14.904 . 4.658 -3.148 0.970 61 . 51003 NAP H52N H52N H52N NH52 . H . . N 0 . . . 0 N N . . . . 16.269 . 28.869 . 16.277 . 4.819 -1.472 1.546 62 . 51003 NAP H4D H4D H4D NH4* . H . . N 0 . . . 1 N N . . . . 17.508 . 26.330 . 15.117 . 6.152 -2.577 -0.976 63 . 51003 NAP H3D H3D H3D NH3* . H . . N 0 . . . 1 N N . . . . 15.595 . 26.147 . 16.979 . 7.022 -2.385 1.913 64 . 51003 NAP HO3N HO3N HO3N NHO3 . H . . N 0 . . . 0 N N . . . . 16.654 . 24.330 . 17.987 . 8.387 -4.064 1.162 65 . 51003 NAP H2D H2D H2D NH2* . H . . N 0 . . . 1 N N . . . . 16.445 . 27.817 . 18.610 . 8.766 -0.948 1.427 66 . 51003 NAP HO2N HO2N HO2N NHO2 . H . . N 0 . . . 0 N N . . . . 17.233 . 26.679 . 20.370 . 9.874 -2.852 0.719 67 . 51003 NAP H1D H1D H1D NH1* . H . . N 0 . . . 1 N N . . . . 19.235 . 26.404 . 18.346 . 8.149 -0.927 -1.532 68 . 51003 NAP H2N H2N H2N NH2 . H . . N 0 . . . 1 N N . . . . 17.710 . 29.814 . 17.978 . 9.778 0.591 -1.876 69 . 51003 NAP H71N H71N H71N NH71 . H . . N 0 . . . 0 N N . . . . 17.202 . 31.653 . 18.048 . 12.153 4.595 -2.226 70 . 51003 NAP H72N H72N H72N NH72 . H . . N 0 . . . 0 N N . . . . 17.278 . 33.349 . 18.580 . 11.060 4.849 -0.976 71 . 51003 NAP H4N H4N H4N NH4 . H . . N 0 . . . 1 N N . . . . 20.691 . 31.159 . 20.935 . 9.684 4.355 0.187 72 . 51003 NAP H5N H5N H5N NH5 . H . . N 0 . . . 1 N N . . . . 21.589 . 28.959 . 21.123 . 7.853 3.445 1.596 73 . 51003 NAP H6N H6N H6N NH6 . H . . N 0 . . . 1 N N . . . . 20.635 . 27.119 . 19.775 . 7.063 1.146 1.211 74 . 51003 NAP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 19.427 . 23.300 . 2.721 . -9.594 1.970 2.725 75 . 51003 NAP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 19.854 . 25.688 . 2.559 . -8.740 0.640 0.160 76 . 51003 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 N N 1 . 51003 NAP 2 . SING PA O2A N N 2 . 51003 NAP 3 . SING PA O5B N N 3 . 51003 NAP 4 . SING PA O3 N N 4 . 51003 NAP 5 . SING O2A HOA2 N N 5 . 51003 NAP 6 . SING O5B C5B N N 6 . 51003 NAP 7 . SING C5B C4B N N 7 . 51003 NAP 8 . SING C5B H51A N N 8 . 51003 NAP 9 . SING C5B H52A N N 9 . 51003 NAP 10 . SING C4B O4B N N 10 . 51003 NAP 11 . SING C4B C3B N N 11 . 51003 NAP 12 . SING C4B H4B N N 12 . 51003 NAP 13 . SING O4B C1B N N 13 . 51003 NAP 14 . SING C3B O3B N N 14 . 51003 NAP 15 . SING C3B C2B N N 15 . 51003 NAP 16 . SING C3B H3B N N 16 . 51003 NAP 17 . SING O3B HO3A N N 17 . 51003 NAP 18 . SING C2B O2B N N 18 . 51003 NAP 19 . SING C2B C1B N N 19 . 51003 NAP 20 . SING C2B H2B N N 20 . 51003 NAP 21 . SING O2B P2B N N 21 . 51003 NAP 22 . SING C1B N9A N N 22 . 51003 NAP 23 . SING C1B H1B N N 23 . 51003 NAP 24 . SING N9A C8A Y N 24 . 51003 NAP 25 . SING N9A C4A Y N 25 . 51003 NAP 26 . DOUB C8A N7A Y N 26 . 51003 NAP 27 . SING C8A H8A N N 27 . 51003 NAP 28 . SING N7A C5A Y N 28 . 51003 NAP 29 . SING C5A C6A Y N 29 . 51003 NAP 30 . DOUB C5A C4A Y N 30 . 51003 NAP 31 . SING C6A N6A N N 31 . 51003 NAP 32 . DOUB C6A N1A Y N 32 . 51003 NAP 33 . SING N6A H61A N N 33 . 51003 NAP 34 . SING N6A H62A N N 34 . 51003 NAP 35 . SING N1A C2A Y N 35 . 51003 NAP 36 . DOUB C2A N3A Y N 36 . 51003 NAP 37 . SING C2A H2A N N 37 . 51003 NAP 38 . SING N3A C4A Y N 38 . 51003 NAP 39 . SING O3 PN N N 39 . 51003 NAP 40 . DOUB PN O1N N N 40 . 51003 NAP 41 . SING PN O2N N N 41 . 51003 NAP 42 . SING PN O5D N N 42 . 51003 NAP 43 . SING O5D C5D N N 43 . 51003 NAP 44 . SING C5D C4D N N 44 . 51003 NAP 45 . SING C5D H51N N N 45 . 51003 NAP 46 . SING C5D H52N N N 46 . 51003 NAP 47 . SING C4D O4D N N 47 . 51003 NAP 48 . SING C4D C3D N N 48 . 51003 NAP 49 . SING C4D H4D N N 49 . 51003 NAP 50 . SING O4D C1D N N 50 . 51003 NAP 51 . SING C3D O3D N N 51 . 51003 NAP 52 . SING C3D C2D N N 52 . 51003 NAP 53 . SING C3D H3D N N 53 . 51003 NAP 54 . SING O3D HO3N N N 54 . 51003 NAP 55 . SING C2D O2D N N 55 . 51003 NAP 56 . SING C2D C1D N N 56 . 51003 NAP 57 . SING C2D H2D N N 57 . 51003 NAP 58 . SING O2D HO2N N N 58 . 51003 NAP 59 . SING C1D N1N N N 59 . 51003 NAP 60 . SING C1D H1D N N 60 . 51003 NAP 61 . SING N1N C2N Y N 61 . 51003 NAP 62 . DOUB N1N C6N Y N 62 . 51003 NAP 63 . DOUB C2N C3N Y N 63 . 51003 NAP 64 . SING C2N H2N N N 64 . 51003 NAP 65 . SING C3N C7N N N 65 . 51003 NAP 66 . SING C3N C4N Y N 66 . 51003 NAP 67 . DOUB C7N O7N N N 67 . 51003 NAP 68 . SING C7N N7N N N 68 . 51003 NAP 69 . SING N7N H71N N N 69 . 51003 NAP 70 . SING N7N H72N N N 70 . 51003 NAP 71 . DOUB C4N C5N Y N 71 . 51003 NAP 72 . SING C4N H4N N N 72 . 51003 NAP 73 . SING C5N C6N Y N 73 . 51003 NAP 74 . SING C5N H5N N N 74 . 51003 NAP 75 . SING C6N H6N N N 75 . 51003 NAP 76 . DOUB P2B O1X N N 76 . 51003 NAP 77 . SING P2B O2X N N 77 . 51003 NAP 78 . SING P2B O3X N N 78 . 51003 NAP 79 . SING O2X HOP2 N N 79 . 51003 NAP 80 . SING O3X HOP3 N N 80 . 51003 NAP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51003 _Sample.ID 1 _Sample.Name N23PPS148:ddTHF:NADP+ _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'N23PPS148A E. coli DHFR' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 500 . . uM . . . . 51003 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 51003 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.075 . M 51003 1 pH 7.6 . pH 51003 1 temperature 300 . K 51003 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51003 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51003 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker avance' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51003 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51003 1 2 '3D HNCACB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51003 1 3 '3D CBCACONH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51003 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' N23PPS148A_ddTHF_NADP_data_BMRB.zip . 'NMR experiment directory' . . 51003 1 2 '3D HNCACB' N23PPS148A_ddTHF_NADP_data_BMRB.zip . 'NMR experiment directory' . . 51003 1 3 '3D CBCACONH' N23PPS148A_ddTHF_NADP_data_BMRB.zip . 'NMR experiment directory' . . 51003 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51003 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 51003 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 51003 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name N23PPS148A:ddTHF:NADP+ _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 $chem_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' . . . 51003 1 2 '3D HNCACB' . . . 51003 1 3 '3D CBCACONH' . . . 51003 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 $software_1 . . 51003 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 9.3090 0.01 . 1 . . . . . 2 ILE HN . 51003 1 2 . 1 . 1 2 2 ILE N N 15 124.0807 0.01 . 1 . . . . . 2 ILE N . 51003 1 3 . 1 . 1 3 3 SER H H 1 9.3506 0.01 . 1 . . . . . 3 SER HN . 51003 1 4 . 1 . 1 3 3 SER N N 15 125.8026 0.01 . 1 . . . . . 3 SER N . 51003 1 5 . 1 . 1 4 4 LEU H H 1 8.4934 0.01 . 1 . . . . . 4 LEU HN . 51003 1 6 . 1 . 1 4 4 LEU N N 15 121.9763 0.01 . 1 . . . . . 4 LEU N . 51003 1 7 . 1 . 1 5 5 ILE H H 1 8.5425 0.01 . 1 . . . . . 5 ILE HN . 51003 1 8 . 1 . 1 5 5 ILE N N 15 118.2041 0.01 . 1 . . . . . 5 ILE N . 51003 1 9 . 1 . 1 6 6 ALA H H 1 8.8694 0.01 . 1 . . . . . 6 ALA HN . 51003 1 10 . 1 . 1 6 6 ALA N N 15 132.2677 0.01 . 1 . . . . . 6 ALA N . 51003 1 11 . 1 . 1 8 8 LEU H H 1 9.2528 0.01 . 1 . . . . . 8 LEU HN . 51003 1 12 . 1 . 1 8 8 LEU N N 15 124.0800 0.01 . 1 . . . . . 8 LEU N . 51003 1 13 . 1 . 1 9 9 ALA H H 1 8.3524 0.01 . 1 . . . . . 9 ALA HN . 51003 1 14 . 1 . 1 9 9 ALA N N 15 125.6815 0.01 . 1 . . . . . 9 ALA N . 51003 1 15 . 1 . 1 10 10 VAL H H 1 7.4994 0.01 . 1 . . . . . 10 VAL HN . 51003 1 16 . 1 . 1 10 10 VAL N N 15 117.8965 0.01 . 1 . . . . . 10 VAL N . 51003 1 17 . 1 . 1 11 11 ASP H H 1 9.0543 0.01 . 1 . . . . . 11 ASP HN . 51003 1 18 . 1 . 1 11 11 ASP N N 15 122.4131 0.01 . 1 . . . . . 11 ASP N . 51003 1 19 . 1 . 1 12 12 ARG H H 1 8.4895 0.01 . 1 . . . . . 12 ARG HN . 51003 1 20 . 1 . 1 12 12 ARG N N 15 107.2578 0.01 . 1 . . . . . 12 ARG N . 51003 1 21 . 1 . 1 13 13 VAL H H 1 7.1349 0.01 . 1 . . . . . 13 VAL HN . 51003 1 22 . 1 . 1 13 13 VAL N N 15 120.5417 0.01 . 1 . . . . . 13 VAL N . 51003 1 23 . 1 . 1 14 14 ILE H H 1 8.6439 0.01 . 1 . . . . . 14 ILE HN . 51003 1 24 . 1 . 1 14 14 ILE N N 15 113.0379 0.01 . 1 . . . . . 14 ILE N . 51003 1 25 . 1 . 1 15 15 GLY H H 1 7.6000 0.01 . 1 . . . . . 15 GLY HN . 51003 1 26 . 1 . 1 15 15 GLY N N 15 109.5080 0.01 . 1 . . . . . 15 GLY N . 51003 1 27 . 1 . 1 16 16 MET H H 1 8.6098 0.01 . 1 . . . . . 16 MET HN . 51003 1 28 . 1 . 1 16 16 MET N N 15 120.5758 0.01 . 1 . . . . . 16 MET N . 51003 1 29 . 1 . 1 17 17 GLU H H 1 10.2803 0.01 . 1 . . . . . 17 GLU HN . 51003 1 30 . 1 . 1 17 17 GLU N N 15 131.6967 0.01 . 1 . . . . . 17 GLU N . 51003 1 31 . 1 . 1 18 18 ASN H H 1 9.6983 0.01 . 1 . . . . . 18 ASN HN . 51003 1 32 . 1 . 1 18 18 ASN N N 15 114.4557 0.01 . 1 . . . . . 18 ASN N . 51003 1 33 . 1 . 1 19 19 ALA H H 1 7.7544 0.01 . 1 . . . . . 19 ALA HN . 51003 1 34 . 1 . 1 19 19 ALA N N 15 120.8456 0.01 . 1 . . . . . 19 ALA N . 51003 1 35 . 1 . 1 20 20 MET H H 1 8.3568 0.01 . 1 . . . . . 20 MET HN . 51003 1 36 . 1 . 1 20 20 MET N N 15 120.1530 0.01 . 1 . . . . . 20 MET N . 51003 1 37 . 1 . 1 22 22 TRP H H 1 6.4400 0.01 . 1 . . . . . 22 TRP HN . 51003 1 38 . 1 . 1 22 22 TRP HE1 H 1 10.4400 0.01 . 1 . . . . . 22 TRP HE1 . 51003 1 39 . 1 . 1 22 22 TRP N N 15 114.7300 0.01 . 1 . . . . . 22 TRP N . 51003 1 40 . 1 . 1 22 22 TRP NE1 N 15 131.3800 0.01 . 1 . . . . . 22 TRP NE1 . 51003 1 41 . 1 . 1 27 27 ALA H H 1 9.1322 0.01 . 1 . . . . . 26 ALA HN . 51003 1 42 . 1 . 1 27 27 ALA N N 15 120.0409 0.01 . 1 . . . . . 26 ALA N . 51003 1 43 . 1 . 1 28 28 ASP H H 1 7.2630 0.01 . 1 . . . . . 27 ASP HN . 51003 1 44 . 1 . 1 28 28 ASP N N 15 119.2355 0.01 . 1 . . . . . 27 ASP N . 51003 1 45 . 1 . 1 29 29 LEU H H 1 8.0805 0.01 . 1 . . . . . 28 LEU HN . 51003 1 46 . 1 . 1 29 29 LEU N N 15 120.8784 0.01 . 1 . . . . . 28 LEU N . 51003 1 47 . 1 . 1 30 30 ALA H H 1 8.0120 0.01 . 1 . . . . . 29 ALA HN . 51003 1 48 . 1 . 1 30 30 ALA N N 15 120.5960 0.01 . 1 . . . . . 29 ALA N . 51003 1 49 . 1 . 1 31 31 TRP H H 1 7.5418 0.01 . 1 . . . . . 30 TRP HN . 51003 1 50 . 1 . 1 31 31 TRP HE1 H 1 10.3900 0.01 . 1 . . . . . 30 TRP HE1 . 51003 1 51 . 1 . 1 31 31 TRP N N 15 124.0637 0.01 . 1 . . . . . 30 TRP N . 51003 1 52 . 1 . 1 31 31 TRP NE1 N 15 130.3900 0.01 . 1 . . . . . 30 TRP NE1 . 51003 1 53 . 1 . 1 32 32 PHE H H 1 9.2694 0.01 . 1 . . . . . 31 PHE HN . 51003 1 54 . 1 . 1 32 32 PHE N N 15 123.1578 0.01 . 1 . . . . . 31 PHE N . 51003 1 55 . 1 . 1 33 33 LYS H H 1 8.7130 0.01 . 1 . . . . . 32 LYS HN . 51003 1 56 . 1 . 1 33 33 LYS N N 15 123.1755 0.01 . 1 . . . . . 32 LYS N . 51003 1 57 . 1 . 1 34 34 ARG H H 1 8.2069 0.01 . 1 . . . . . 33 ARG HN . 51003 1 58 . 1 . 1 34 34 ARG N N 15 117.1872 0.01 . 1 . . . . . 33 ARG N . 51003 1 59 . 1 . 1 35 35 ASN H H 1 7.1280 0.01 . 1 . . . . . 34 ASN HN . 51003 1 60 . 1 . 1 35 35 ASN N N 15 111.3700 0.01 . 1 . . . . . 34 ASN N . 51003 1 61 . 1 . 1 36 36 THR H H 1 7.1271 0.01 . 1 . . . . . 35 THR HN . 51003 1 62 . 1 . 1 36 36 THR N N 15 107.1300 0.01 . 1 . . . . . 35 THR N . 51003 1 63 . 1 . 1 37 37 LEU H H 1 7.4600 0.01 . 1 . . . . . 36 LEU HN . 51003 1 64 . 1 . 1 37 37 LEU N N 15 122.0071 0.01 . 1 . . . . . 36 LEU N . 51003 1 65 . 1 . 1 38 38 ASN H H 1 7.9095 0.01 . 1 . . . . . 37 ASN HN . 51003 1 66 . 1 . 1 38 38 ASN N N 15 112.8070 0.01 . 1 . . . . . 37 ASN N . 51003 1 67 . 1 . 1 39 39 LYS H H 1 7.8081 0.01 . 1 . . . . . 38 LYS HN . 51003 1 68 . 1 . 1 39 39 LYS N N 15 119.7500 0.01 . 1 . . . . . 38 LYS N . 51003 1 69 . 1 . 1 41 41 VAL H H 1 8.6974 0.01 . 1 . . . . . 40 VAL HN . 51003 1 70 . 1 . 1 41 41 VAL N N 15 113.5626 0.01 . 1 . . . . . 40 VAL N . 51003 1 71 . 1 . 1 42 42 ILE H H 1 8.4051 0.01 . 1 . . . . . 41 ILE HN . 51003 1 72 . 1 . 1 42 42 ILE N N 15 121.6442 0.01 . 1 . . . . . 41 ILE N . 51003 1 73 . 1 . 1 43 43 MET H H 1 9.0344 0.01 . 1 . . . . . 42 MET HN . 51003 1 74 . 1 . 1 43 43 MET N N 15 123.9661 0.01 . 1 . . . . . 42 MET N . 51003 1 75 . 1 . 1 44 44 GLY H H 1 9.0602 0.01 . 1 . . . . . 43 GLY HN . 51003 1 76 . 1 . 1 44 44 GLY N N 15 105.6677 0.01 . 1 . . . . . 43 GLY N . 51003 1 77 . 1 . 1 45 45 ARG H H 1 7.6480 0.01 . 1 . . . . . 44 ARG HN . 51003 1 78 . 1 . 1 45 45 ARG N N 15 119.5200 0.01 . 1 . . . . . 44 ARG N . 51003 1 79 . 1 . 1 46 46 HIS H H 1 7.3761 0.01 . 1 . . . . . 45 HIS HN . 51003 1 80 . 1 . 1 46 46 HIS N N 15 114.0652 0.01 . 1 . . . . . 45 HIS N . 51003 1 81 . 1 . 1 47 47 THR H H 1 8.0185 0.01 . 1 . . . . . 46 THR HN . 51003 1 82 . 1 . 1 47 47 THR N N 15 119.7175 0.01 . 1 . . . . . 46 THR N . 51003 1 83 . 1 . 1 48 48 TRP H H 1 8.3639 0.01 . 1 . . . . . 47 TRP HN . 51003 1 84 . 1 . 1 48 48 TRP HE1 H 1 10.3100 0.01 . 1 . . . . . 47 TRP HE1 . 51003 1 85 . 1 . 1 48 48 TRP N N 15 124.4016 0.01 . 1 . . . . . 47 TRP N . 51003 1 86 . 1 . 1 48 48 TRP NE1 N 15 128.2400 0.01 . 1 . . . . . 47 TRP NE1 . 51003 1 87 . 1 . 1 49 49 GLU H H 1 8.1530 0.01 . 1 . . . . . 48 GLU HN . 51003 1 88 . 1 . 1 49 49 GLU N N 15 118.3610 0.01 . 1 . . . . . 48 GLU N . 51003 1 89 . 1 . 1 50 50 SER H H 1 7.6640 0.01 . 1 . . . . . 49 SER HN . 51003 1 90 . 1 . 1 50 50 SER N N 15 113.6243 0.01 . 1 . . . . . 49 SER N . 51003 1 91 . 1 . 1 51 51 ILE H H 1 7.6207 0.01 . 1 . . . . . 50 ILE HN . 51003 1 92 . 1 . 1 51 51 ILE N N 15 123.6399 0.01 . 1 . . . . . 50 ILE N . 51003 1 93 . 1 . 1 52 52 GLY H H 1 7.5502 0.01 . 1 . . . . . 51 GLY HN . 51003 1 94 . 1 . 1 52 52 GLY N N 15 105.0388 0.01 . 1 . . . . . 51 GLY N . 51003 1 95 . 1 . 1 53 53 ARG H H 1 6.7120 0.01 . 1 . . . . . 52 ARG HN . 51003 1 96 . 1 . 1 53 53 ARG N N 15 116.3440 0.01 . 1 . . . . . 52 ARG N . 51003 1 97 . 1 . 1 55 55 LEU H H 1 9.5256 0.01 . 1 . . . . . 54 LEU HN . 51003 1 98 . 1 . 1 55 55 LEU N N 15 125.5835 0.01 . 1 . . . . . 54 LEU N . 51003 1 99 . 1 . 1 58 58 ARG H H 1 7.1891 0.01 . 1 . . . . . 57 ARG HN . 51003 1 100 . 1 . 1 58 58 ARG N N 15 117.9174 0.01 . 1 . . . . . 57 ARG N . 51003 1 101 . 1 . 1 59 59 LYS H H 1 7.4670 0.01 . 1 . . . . . 58 LYS HN . 51003 1 102 . 1 . 1 59 59 LYS N N 15 123.3636 0.01 . 1 . . . . . 58 LYS N . 51003 1 103 . 1 . 1 60 60 ASN H H 1 9.0219 0.01 . 1 . . . . . 59 ASN HN . 51003 1 104 . 1 . 1 60 60 ASN N N 15 126.1517 0.01 . 1 . . . . . 59 ASN N . 51003 1 105 . 1 . 1 61 61 ILE H H 1 8.7590 0.01 . 1 . . . . . 60 ILE HN . 51003 1 106 . 1 . 1 61 61 ILE N N 15 126.3489 0.01 . 1 . . . . . 60 ILE N . 51003 1 107 . 1 . 1 62 62 ILE H H 1 8.8128 0.01 . 1 . . . . . 61 ILE HN . 51003 1 108 . 1 . 1 62 62 ILE N N 15 127.6498 0.01 . 1 . . . . . 61 ILE N . 51003 1 109 . 1 . 1 63 63 LEU H H 1 8.2337 0.01 . 1 . . . . . 62 LEU HN . 51003 1 110 . 1 . 1 63 63 LEU N N 15 125.8329 0.01 . 1 . . . . . 62 LEU N . 51003 1 111 . 1 . 1 64 64 SER H H 1 8.6400 0.01 . 1 . . . . . 63 SER HN . 51003 1 112 . 1 . 1 64 64 SER N N 15 115.4400 0.01 . 1 . . . . . 63 SER N . 51003 1 113 . 1 . 1 65 65 SER H H 1 10.1360 0.01 . 1 . . . . . 64 SER HN . 51003 1 114 . 1 . 1 65 65 SER N N 15 122.7830 0.01 . 1 . . . . . 64 SER N . 51003 1 115 . 1 . 1 66 66 GLN H H 1 8.6025 0.01 . 1 . . . . . 65 GLN HN . 51003 1 116 . 1 . 1 66 66 GLN N N 15 123.0364 0.01 . 1 . . . . . 65 GLN N . 51003 1 117 . 1 . 1 68 68 GLY H H 1 7.5543 0.01 . 1 . . . . . 67 GLY HN . 51003 1 118 . 1 . 1 68 68 GLY N N 15 108.8872 0.01 . 1 . . . . . 67 GLY N . 51003 1 119 . 1 . 1 69 69 THR H H 1 6.0490 0.01 . 1 . . . . . 68 THR HN . 51003 1 120 . 1 . 1 69 69 THR N N 15 106.3565 0.01 . 1 . . . . . 68 THR N . 51003 1 121 . 1 . 1 70 70 ASP H H 1 7.2871 0.01 . 1 . . . . . 69 ASP HN . 51003 1 122 . 1 . 1 70 70 ASP N N 15 120.4153 0.01 . 1 . . . . . 69 ASP N . 51003 1 123 . 1 . 1 71 71 ASP H H 1 8.8200 0.01 . 1 . . . . . 70 ASP HN . 51003 1 124 . 1 . 1 71 71 ASP N N 15 126.7255 0.01 . 1 . . . . . 70 ASP N . 51003 1 125 . 1 . 1 72 72 ARG H H 1 8.8289 0.01 . 1 . . . . . 71 ARG HN . 51003 1 126 . 1 . 1 72 72 ARG N N 15 118.3240 0.01 . 1 . . . . . 71 ARG N . 51003 1 127 . 1 . 1 73 73 VAL H H 1 7.2090 0.01 . 1 . . . . . 72 VAL HN . 51003 1 128 . 1 . 1 73 73 VAL N N 15 108.3140 0.01 . 1 . . . . . 72 VAL N . 51003 1 129 . 1 . 1 74 74 THR H H 1 7.9288 0.01 . 1 . . . . . 73 THR HN . 51003 1 130 . 1 . 1 74 74 THR N N 15 117.2764 0.01 . 1 . . . . . 73 THR N . 51003 1 131 . 1 . 1 75 75 TRP H H 1 8.7396 0.01 . 1 . . . . . 74 TRP HN . 51003 1 132 . 1 . 1 75 75 TRP HE1 H 1 10.1900 0.01 . 1 . . . . . 74 TRP HE1 . 51003 1 133 . 1 . 1 75 75 TRP N N 15 128.9872 0.01 . 1 . . . . . 74 TRP N . 51003 1 134 . 1 . 1 75 75 TRP NE1 N 15 130.3700 0.01 . 1 . . . . . 74 TRP NE1 . 51003 1 135 . 1 . 1 76 76 VAL H H 1 9.1285 0.01 . 1 . . . . . 75 VAL HN . 51003 1 136 . 1 . 1 76 76 VAL N N 15 116.5201 0.01 . 1 . . . . . 75 VAL N . 51003 1 137 . 1 . 1 77 77 LYS H H 1 8.2630 0.01 . 1 . . . . . 76 LYS HN . 51003 1 138 . 1 . 1 77 77 LYS N N 15 116.0210 0.01 . 1 . . . . . 76 LYS N . 51003 1 139 . 1 . 1 78 78 SER H H 1 7.1880 0.01 . 1 . . . . . 77 SER HN . 51003 1 140 . 1 . 1 78 78 SER N N 15 108.8370 0.01 . 1 . . . . . 77 SER N . 51003 1 141 . 1 . 1 79 79 VAL H H 1 8.8758 0.01 . 1 . . . . . 78 VAL HN . 51003 1 142 . 1 . 1 79 79 VAL N N 15 122.6383 0.01 . 1 . . . . . 78 VAL N . 51003 1 143 . 1 . 1 80 80 ASP H H 1 8.4216 0.01 . 1 . . . . . 79 ASP HN . 51003 1 144 . 1 . 1 80 80 ASP N N 15 118.1521 0.01 . 1 . . . . . 79 ASP N . 51003 1 145 . 1 . 1 81 81 GLU H H 1 7.9480 0.01 . 1 . . . . . 80 GLU HN . 51003 1 146 . 1 . 1 81 81 GLU N N 15 120.6840 0.01 . 1 . . . . . 80 GLU N . 51003 1 147 . 1 . 1 82 82 ALA H H 1 8.1847 0.01 . 1 . . . . . 81 ALA HN . 51003 1 148 . 1 . 1 82 82 ALA N N 15 122.6629 0.01 . 1 . . . . . 81 ALA N . 51003 1 149 . 1 . 1 83 83 ILE H H 1 7.9800 0.01 . 1 . . . . . 82 ILE HN . 51003 1 150 . 1 . 1 83 83 ILE N N 15 116.1419 0.01 . 1 . . . . . 82 ILE N . 51003 1 151 . 1 . 1 84 84 ALA H H 1 8.1276 0.01 . 1 . . . . . 83 ALA HN . 51003 1 152 . 1 . 1 84 84 ALA N N 15 124.0830 0.01 . 1 . . . . . 83 ALA N . 51003 1 153 . 1 . 1 85 85 ALA H H 1 8.0354 0.01 . 1 . . . . . 84 ALA HN . 51003 1 154 . 1 . 1 85 85 ALA N N 15 119.3015 0.01 . 1 . . . . . 84 ALA N . 51003 1 155 . 1 . 1 86 86 CYS H H 1 7.3930 0.01 . 1 . . . . . 85 CYS HN . 51003 1 156 . 1 . 1 86 86 CYS N N 15 114.5430 0.01 . 1 . . . . . 85 CYS N . 51003 1 157 . 1 . 1 87 87 GLY H H 1 7.2178 0.01 . 1 . . . . . 86 GLY HN . 51003 1 158 . 1 . 1 87 87 GLY N N 15 103.2809 0.01 . 1 . . . . . 86 GLY N . 51003 1 159 . 1 . 1 89 89 VAL H H 1 7.2430 0.01 . 1 . . . . . 88 VAL HN . 51003 1 160 . 1 . 1 89 89 VAL N N 15 114.7420 0.01 . 1 . . . . . 88 VAL N . 51003 1 161 . 1 . 1 91 91 GLU H H 1 7.6751 0.01 . 1 . . . . . 90 GLU HN . 51003 1 162 . 1 . 1 91 91 GLU N N 15 116.6031 0.01 . 1 . . . . . 90 GLU N . 51003 1 163 . 1 . 1 92 92 ILE H H 1 8.8386 0.01 . 1 . . . . . 91 ILE HN . 51003 1 164 . 1 . 1 92 92 ILE N N 15 130.0170 0.01 . 1 . . . . . 91 ILE N . 51003 1 165 . 1 . 1 93 93 MET H H 1 7.9050 0.01 . 1 . . . . . 92 MET HN . 51003 1 166 . 1 . 1 93 93 MET N N 15 121.7574 0.01 . 1 . . . . . 92 MET N . 51003 1 167 . 1 . 1 94 94 VAL H H 1 9.3855 0.01 . 1 . . . . . 93 VAL HN . 51003 1 168 . 1 . 1 94 94 VAL N N 15 124.8139 0.01 . 1 . . . . . 93 VAL N . 51003 1 169 . 1 . 1 95 95 ILE H H 1 8.8970 0.01 . 1 . . . . . 94 ILE HN . 51003 1 170 . 1 . 1 95 95 ILE N N 15 119.4110 0.01 . 1 . . . . . 94 ILE N . 51003 1 171 . 1 . 1 96 96 GLY H H 1 6.1671 0.01 . 1 . . . . . 95 GLY HN . 51003 1 172 . 1 . 1 96 96 GLY N N 15 102.7865 0.01 . 1 . . . . . 95 GLY N . 51003 1 173 . 1 . 1 97 97 GLY H H 1 8.2452 0.01 . 1 . . . . . 96 GLY HN . 51003 1 174 . 1 . 1 97 97 GLY N N 15 111.9801 0.01 . 1 . . . . . 96 GLY N . 51003 1 175 . 1 . 1 98 98 GLY H H 1 7.4063 0.01 . 1 . . . . . 97 GLY HN . 51003 1 176 . 1 . 1 98 98 GLY N N 15 109.9549 0.01 . 1 . . . . . 97 GLY N . 51003 1 177 . 1 . 1 99 99 ARG H H 1 9.4611 0.01 . 1 . . . . . 98 ARG HN . 51003 1 178 . 1 . 1 99 99 ARG N N 15 122.8286 0.01 . 1 . . . . . 98 ARG N . 51003 1 179 . 1 . 1 100 100 VAL H H 1 7.3442 0.01 . 1 . . . . . 99 VAL HN . 51003 1 180 . 1 . 1 100 100 VAL N N 15 122.0504 0.01 . 1 . . . . . 99 VAL N . 51003 1 181 . 1 . 1 101 101 TYR H H 1 9.5030 0.01 . 1 . . . . . 100 TYR HN . 51003 1 182 . 1 . 1 101 101 TYR N N 15 119.5230 0.01 . 1 . . . . . 100 TYR N . 51003 1 183 . 1 . 1 102 102 GLU H H 1 8.1610 0.01 . 1 . . . . . 101 GLU HN . 51003 1 184 . 1 . 1 102 102 GLU N N 15 116.4390 0.01 . 1 . . . . . 101 GLU N . 51003 1 185 . 1 . 1 103 103 GLN H H 1 7.2310 0.01 . 1 . . . . . 102 GLN HN . 51003 1 186 . 1 . 1 103 103 GLN N N 15 114.2578 0.01 . 1 . . . . . 102 GLN N . 51003 1 187 . 1 . 1 104 104 PHE H H 1 8.0300 0.01 . 1 . . . . . 103 PHE HN . 51003 1 188 . 1 . 1 104 104 PHE N N 15 113.3150 0.01 . 1 . . . . . 103 PHE N . 51003 1 189 . 1 . 1 105 105 LEU H H 1 8.3805 0.01 . 1 . . . . . 104 LEU HN . 51003 1 190 . 1 . 1 105 105 LEU N N 15 123.6184 0.01 . 1 . . . . . 104 LEU N . 51003 1 191 . 1 . 1 107 107 LYS H H 1 7.3810 0.01 . 1 . . . . . 106 LYS HN . 51003 1 192 . 1 . 1 107 107 LYS N N 15 112.9450 0.01 . 1 . . . . . 106 LYS N . 51003 1 193 . 1 . 1 108 108 ALA H H 1 7.9340 0.01 . 1 . . . . . 107 ALA HN . 51003 1 194 . 1 . 1 108 108 ALA N N 15 122.5041 0.01 . 1 . . . . . 107 ALA N . 51003 1 195 . 1 . 1 109 109 GLN H H 1 9.2467 0.01 . 1 . . . . . 108 GLN HN . 51003 1 196 . 1 . 1 109 109 GLN N N 15 118.5420 0.01 . 1 . . . . . 108 GLN N . 51003 1 197 . 1 . 1 110 110 LYS H H 1 7.7654 0.01 . 1 . . . . . 109 LYS HN . 51003 1 198 . 1 . 1 110 110 LYS N N 15 120.1550 0.01 . 1 . . . . . 109 LYS N . 51003 1 199 . 1 . 1 111 111 LEU H H 1 8.9990 0.01 . 1 . . . . . 110 LEU HN . 51003 1 200 . 1 . 1 111 111 LEU N N 15 121.9420 0.01 . 1 . . . . . 110 LEU N . 51003 1 201 . 1 . 1 112 112 TYR H H 1 9.3566 0.01 . 1 . . . . . 111 TYR HN . 51003 1 202 . 1 . 1 112 112 TYR N N 15 122.1515 0.01 . 1 . . . . . 111 TYR N . 51003 1 203 . 1 . 1 113 113 LEU H H 1 9.6485 0.01 . 1 . . . . . 112 LEU HN . 51003 1 204 . 1 . 1 113 113 LEU N N 15 124.0058 0.01 . 1 . . . . . 112 LEU N . 51003 1 205 . 1 . 1 114 114 THR H H 1 8.2523 0.01 . 1 . . . . . 113 THR HN . 51003 1 206 . 1 . 1 114 114 THR N N 15 117.8417 0.01 . 1 . . . . . 113 THR N . 51003 1 207 . 1 . 1 115 115 HIS H H 1 9.2030 0.01 . 1 . . . . . 114 HIS HN . 51003 1 208 . 1 . 1 115 115 HIS N N 15 127.1870 0.01 . 1 . . . . . 114 HIS N . 51003 1 209 . 1 . 1 116 116 ILE H H 1 9.0770 0.01 . 1 . . . . . 115 ILE HN . 51003 1 210 . 1 . 1 116 116 ILE N N 15 127.7890 0.01 . 1 . . . . . 115 ILE N . 51003 1 211 . 1 . 1 117 117 ASP H H 1 8.1959 0.01 . 1 . . . . . 116 ASP HN . 51003 1 212 . 1 . 1 117 117 ASP N N 15 129.2538 0.01 . 1 . . . . . 116 ASP N . 51003 1 213 . 1 . 1 118 118 ALA H H 1 7.7078 0.01 . 1 . . . . . 117 ALA HN . 51003 1 214 . 1 . 1 118 118 ALA N N 15 124.9616 0.01 . 1 . . . . . 117 ALA N . 51003 1 215 . 1 . 1 119 119 GLU H H 1 8.4727 0.01 . 1 . . . . . 118 GLU HN . 51003 1 216 . 1 . 1 119 119 GLU N N 15 123.6494 0.01 . 1 . . . . . 118 GLU N . 51003 1 217 . 1 . 1 120 120 VAL H H 1 8.2345 0.01 . 1 . . . . . 119 VAL HN . 51003 1 218 . 1 . 1 120 120 VAL N N 15 118.2253 0.01 . 1 . . . . . 119 VAL N . 51003 1 219 . 1 . 1 121 121 GLU H H 1 8.3439 0.01 . 1 . . . . . 120 GLU HN . 51003 1 220 . 1 . 1 121 121 GLU N N 15 123.2305 0.01 . 1 . . . . . 120 GLU N . 51003 1 221 . 1 . 1 122 122 GLY H H 1 8.4128 0.01 . 1 . . . . . 121 GLY HN . 51003 1 222 . 1 . 1 122 122 GLY N N 15 106.4677 0.01 . 1 . . . . . 121 GLY N . 51003 1 223 . 1 . 1 123 123 ASP H H 1 8.6110 0.01 . 1 . . . . . 122 ASP HN . 51003 1 224 . 1 . 1 123 123 ASP N N 15 116.4380 0.01 . 1 . . . . . 122 ASP N . 51003 1 225 . 1 . 1 124 124 THR H H 1 7.4680 0.01 . 1 . . . . . 123 THR HN . 51003 1 226 . 1 . 1 124 124 THR N N 15 115.2140 0.01 . 1 . . . . . 123 THR N . 51003 1 227 . 1 . 1 126 126 PHE H H 1 9.2161 0.01 . 1 . . . . . 125 PHE HN . 51003 1 228 . 1 . 1 126 126 PHE N N 15 125.2025 0.01 . 1 . . . . . 125 PHE N . 51003 1 229 . 1 . 1 128 128 ASP H H 1 8.0608 0.01 . 1 . . . . . 127 ASP HN . 51003 1 230 . 1 . 1 128 128 ASP N N 15 117.7468 0.01 . 1 . . . . . 127 ASP N . 51003 1 231 . 1 . 1 129 129 TYR H H 1 7.4075 0.01 . 1 . . . . . 128 TYR HN . 51003 1 232 . 1 . 1 129 129 TYR N N 15 119.3745 0.01 . 1 . . . . . 128 TYR N . 51003 1 233 . 1 . 1 130 130 GLU H H 1 8.8071 0.01 . 1 . . . . . 129 GLU HN . 51003 1 234 . 1 . 1 130 130 GLU N N 15 123.7127 0.01 . 1 . . . . . 129 GLU N . 51003 1 235 . 1 . 1 132 132 ASP H H 1 8.9230 0.01 . 1 . . . . . 131 ASP HN . 51003 1 236 . 1 . 1 132 132 ASP N N 15 114.6904 0.01 . 1 . . . . . 131 ASP N . 51003 1 237 . 1 . 1 133 133 ASP H H 1 8.1493 0.01 . 1 . . . . . 132 ASP HN . 51003 1 238 . 1 . 1 133 133 ASP N N 15 117.9252 0.01 . 1 . . . . . 132 ASP N . 51003 1 239 . 1 . 1 134 134 TRP H H 1 7.6970 0.01 . 1 . . . . . 133 TRP HN . 51003 1 240 . 1 . 1 134 134 TRP HE1 H 1 10.2200 0.01 . 1 . . . . . 133 TRP HE1 . 51003 1 241 . 1 . 1 134 134 TRP N N 15 119.5450 0.01 . 1 . . . . . 133 TRP N . 51003 1 242 . 1 . 1 134 134 TRP NE1 N 15 127.8700 0.01 . 1 . . . . . 133 TRP NE1 . 51003 1 243 . 1 . 1 135 135 GLU H H 1 9.5218 0.01 . 1 . . . . . 134 GLU HN . 51003 1 244 . 1 . 1 135 135 GLU N N 15 123.0667 0.01 . 1 . . . . . 134 GLU N . 51003 1 245 . 1 . 1 136 136 SER H H 1 9.0250 0.01 . 1 . . . . . 135 SER HN . 51003 1 246 . 1 . 1 136 136 SER N N 15 121.6610 0.01 . 1 . . . . . 135 SER N . 51003 1 247 . 1 . 1 137 137 VAL H H 1 9.0530 0.01 . 1 . . . . . 136 VAL HN . 51003 1 248 . 1 . 1 137 137 VAL N N 15 122.0120 0.01 . 1 . . . . . 136 VAL N . 51003 1 249 . 1 . 1 138 138 PHE H H 1 7.8758 0.01 . 1 . . . . . 137 PHE HN . 51003 1 250 . 1 . 1 138 138 PHE N N 15 123.6122 0.01 . 1 . . . . . 137 PHE N . 51003 1 251 . 1 . 1 139 139 SER H H 1 7.5207 0.01 . 1 . . . . . 138 SER HN . 51003 1 252 . 1 . 1 139 139 SER N N 15 119.6890 0.01 . 1 . . . . . 138 SER N . 51003 1 253 . 1 . 1 140 140 GLU H H 1 8.6692 0.01 . 1 . . . . . 139 GLU HN . 51003 1 254 . 1 . 1 140 140 GLU N N 15 125.7698 0.01 . 1 . . . . . 139 GLU N . 51003 1 255 . 1 . 1 141 141 PHE H H 1 8.5740 0.01 . 1 . . . . . 140 PHE HN . 51003 1 256 . 1 . 1 141 141 PHE N N 15 128.9081 0.01 . 1 . . . . . 140 PHE N . 51003 1 257 . 1 . 1 142 142 HIS H H 1 7.9441 0.01 . 1 . . . . . 141 HIS HN . 51003 1 258 . 1 . 1 142 142 HIS N N 15 123.7913 0.01 . 1 . . . . . 141 HIS N . 51003 1 259 . 1 . 1 143 143 ASP H H 1 7.9536 0.01 . 1 . . . . . 142 ASP HN . 51003 1 260 . 1 . 1 143 143 ASP N N 15 120.4320 0.01 . 1 . . . . . 142 ASP N . 51003 1 261 . 1 . 1 144 144 ALA H H 1 8.0526 0.01 . 1 . . . . . 143 ALA HN . 51003 1 262 . 1 . 1 144 144 ALA N N 15 122.9675 0.01 . 1 . . . . . 143 ALA N . 51003 1 263 . 1 . 1 145 145 ASP H H 1 9.0000 0.01 . 1 . . . . . 144 ASP HN . 51003 1 264 . 1 . 1 145 145 ASP N N 15 121.0700 0.01 . 1 . . . . . 144 ASP N . 51003 1 265 . 1 . 1 146 146 ALA H H 1 8.1016 0.01 . 1 . . . . . 145 ALA HN . 51003 1 266 . 1 . 1 146 146 ALA N N 15 117.9215 0.01 . 1 . . . . . 145 ALA N . 51003 1 267 . 1 . 1 147 147 GLN H H 1 7.9615 0.01 . 1 . . . . . 146 GLN HN . 51003 1 268 . 1 . 1 147 147 GLN N N 15 112.8331 0.01 . 1 . . . . . 146 GLN N . 51003 1 269 . 1 . 1 148 148 ASN H H 1 8.2287 0.01 . 1 . . . . . 147 ASN HN . 51003 1 270 . 1 . 1 148 148 ASN N N 15 120.0839 0.01 . 1 . . . . . 147 ASN N . 51003 1 271 . 1 . 1 149 149 ALA H H 1 8.4297 0.01 . 1 . . . . . 148 ALA HN . 51003 1 272 . 1 . 1 149 149 ALA N N 15 122.7550 0.01 . 1 . . . . . 148 ALA N . 51003 1 273 . 1 . 1 150 150 HIS H H 1 6.8150 0.01 . 1 . . . . . 149 HIS HN . 51003 1 274 . 1 . 1 150 150 HIS N N 15 112.1960 0.01 . 1 . . . . . 149 HIS N . 51003 1 275 . 1 . 1 151 151 SER H H 1 8.6306 0.01 . 1 . . . . . 150 SER HN . 51003 1 276 . 1 . 1 151 151 SER N N 15 114.1320 0.01 . 1 . . . . . 150 SER N . 51003 1 277 . 1 . 1 152 152 TYR H H 1 7.5130 0.01 . 1 . . . . . 151 TYR HN . 51003 1 278 . 1 . 1 152 152 TYR N N 15 115.4566 0.01 . 1 . . . . . 151 TYR N . 51003 1 279 . 1 . 1 153 153 CYS H H 1 8.1613 0.01 . 1 . . . . . 152 CYS HN . 51003 1 280 . 1 . 1 153 153 CYS N N 15 119.1237 0.01 . 1 . . . . . 152 CYS N . 51003 1 281 . 1 . 1 154 154 PHE H H 1 8.3680 0.01 . 1 . . . . . 153 PHE HN . 51003 1 282 . 1 . 1 154 154 PHE N N 15 128.4608 0.01 . 1 . . . . . 153 PHE N . 51003 1 283 . 1 . 1 155 155 GLU H H 1 9.7897 0.01 . 1 . . . . . 154 GLU HN . 51003 1 284 . 1 . 1 155 155 GLU N N 15 124.2961 0.01 . 1 . . . . . 154 GLU N . 51003 1 285 . 1 . 1 156 156 ILE H H 1 8.6472 0.01 . 1 . . . . . 155 ILE HN . 51003 1 286 . 1 . 1 156 156 ILE N N 15 124.0449 0.01 . 1 . . . . . 155 ILE N . 51003 1 287 . 1 . 1 157 157 LEU H H 1 9.2323 0.01 . 1 . . . . . 156 LEU HN . 51003 1 288 . 1 . 1 157 157 LEU N N 15 126.2293 0.01 . 1 . . . . . 156 LEU N . 51003 1 289 . 1 . 1 158 158 GLU H H 1 9.3160 0.01 . 1 . . . . . 157 GLU HN . 51003 1 290 . 1 . 1 158 158 GLU N N 15 120.0660 0.01 . 1 . . . . . 157 GLU N . 51003 1 291 . 1 . 1 159 159 ARG H H 1 8.2068 0.01 . 1 . . . . . 158 ARG HN . 51003 1 292 . 1 . 1 159 159 ARG N N 15 126.8387 0.01 . 1 . . . . . 158 ARG N . 51003 1 293 . 1 . 1 160 160 ARG H H 1 7.9560 0.01 . 1 . . . . . 159 ARG HN . 51003 1 294 . 1 . 1 160 160 ARG N N 15 131.5820 0.01 . 1 . . . . . 159 ARG N . 51003 1 stop_ save_