data_51004 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51004 _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 . . . . 51004 2 Robert Fenwick . B. . . 51004 3 Helen Dyson . J. . . 51004 4 Peter Wright . E. . . 51004 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51004 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 129 51004 '1H chemical shifts' 129 51004 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' 51004 1 . . 2021-07-09 2021-07-01 original author 'original release' 51004 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51003 'N23PP/S148A:ddTHF:NADP+ ternary complex' 51004 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51004 _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 . . . . 51004 1 2 Robert Fenwick . B. . . 51004 1 3 Helen Dyson . J. . . 51004 1 4 Peter Wright . E. . . 51004 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51004 _Assembly.ID 1 _Assembly.Name 'N23PPS148A E.coli DHFR' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states 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 . . . 51004 1 2 ddTHF 2 $entity_DDF . . no native no no . . . 51004 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51004 _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 . 51004 1 2 2 ILE . 51004 1 3 3 SER . 51004 1 4 4 LEU . 51004 1 5 5 ILE . 51004 1 6 6 ALA . 51004 1 7 7 ALA . 51004 1 8 8 LEU . 51004 1 9 9 ALA . 51004 1 10 10 VAL . 51004 1 11 11 ASP . 51004 1 12 12 ARG . 51004 1 13 13 VAL . 51004 1 14 14 ILE . 51004 1 15 15 GLY . 51004 1 16 16 MET . 51004 1 17 17 GLU . 51004 1 18 18 ASN . 51004 1 19 19 ALA . 51004 1 20 20 MET . 51004 1 21 21 PRO . 51004 1 22 22 TRP . 51004 1 23 23 PRO . 51004 1 24 23A PRO . 51004 1 25 24 LEU . 51004 1 26 25 PRO . 51004 1 27 26 ALA . 51004 1 28 27 ASP . 51004 1 29 28 LEU . 51004 1 30 29 ALA . 51004 1 31 30 TRP . 51004 1 32 31 PHE . 51004 1 33 32 LYS . 51004 1 34 33 ARG . 51004 1 35 34 ASN . 51004 1 36 35 THR . 51004 1 37 36 LEU . 51004 1 38 37 ASN . 51004 1 39 38 LYS . 51004 1 40 39 PRO . 51004 1 41 40 VAL . 51004 1 42 41 ILE . 51004 1 43 42 MET . 51004 1 44 43 GLY . 51004 1 45 44 ARG . 51004 1 46 45 HIS . 51004 1 47 46 THR . 51004 1 48 47 TRP . 51004 1 49 48 GLU . 51004 1 50 49 SER . 51004 1 51 50 ILE . 51004 1 52 51 GLY . 51004 1 53 52 ARG . 51004 1 54 53 PRO . 51004 1 55 54 LEU . 51004 1 56 55 PRO . 51004 1 57 56 GLY . 51004 1 58 57 ARG . 51004 1 59 58 LYS . 51004 1 60 59 ASN . 51004 1 61 60 ILE . 51004 1 62 61 ILE . 51004 1 63 62 LEU . 51004 1 64 63 SER . 51004 1 65 64 SER . 51004 1 66 65 GLN . 51004 1 67 66 PRO . 51004 1 68 67 GLY . 51004 1 69 68 THR . 51004 1 70 69 ASP . 51004 1 71 70 ASP . 51004 1 72 71 ARG . 51004 1 73 72 VAL . 51004 1 74 73 THR . 51004 1 75 74 TRP . 51004 1 76 75 VAL . 51004 1 77 76 LYS . 51004 1 78 77 SER . 51004 1 79 78 VAL . 51004 1 80 79 ASP . 51004 1 81 80 GLU . 51004 1 82 81 ALA . 51004 1 83 82 ILE . 51004 1 84 83 ALA . 51004 1 85 84 ALA . 51004 1 86 85 CYS . 51004 1 87 86 GLY . 51004 1 88 87 ASP . 51004 1 89 88 VAL . 51004 1 90 89 PRO . 51004 1 91 90 GLU . 51004 1 92 91 ILE . 51004 1 93 92 MET . 51004 1 94 93 VAL . 51004 1 95 94 ILE . 51004 1 96 95 GLY . 51004 1 97 96 GLY . 51004 1 98 97 GLY . 51004 1 99 98 ARG . 51004 1 100 99 VAL . 51004 1 101 100 TYR . 51004 1 102 101 GLU . 51004 1 103 102 GLN . 51004 1 104 103 PHE . 51004 1 105 104 LEU . 51004 1 106 105 PRO . 51004 1 107 106 LYS . 51004 1 108 107 ALA . 51004 1 109 108 GLN . 51004 1 110 109 LYS . 51004 1 111 110 LEU . 51004 1 112 111 TYR . 51004 1 113 112 LEU . 51004 1 114 113 THR . 51004 1 115 114 HIS . 51004 1 116 115 ILE . 51004 1 117 116 ASP . 51004 1 118 117 ALA . 51004 1 119 118 GLU . 51004 1 120 119 VAL . 51004 1 121 120 GLU . 51004 1 122 121 GLY . 51004 1 123 122 ASP . 51004 1 124 123 THR . 51004 1 125 124 HIS . 51004 1 126 125 PHE . 51004 1 127 126 PRO . 51004 1 128 127 ASP . 51004 1 129 128 TYR . 51004 1 130 129 GLU . 51004 1 131 130 PRO . 51004 1 132 131 ASP . 51004 1 133 132 ASP . 51004 1 134 133 TRP . 51004 1 135 134 GLU . 51004 1 136 135 SER . 51004 1 137 136 VAL . 51004 1 138 137 PHE . 51004 1 139 138 SER . 51004 1 140 139 GLU . 51004 1 141 140 PHE . 51004 1 142 141 HIS . 51004 1 143 142 ASP . 51004 1 144 143 ALA . 51004 1 145 144 ASP . 51004 1 146 145 ALA . 51004 1 147 146 GLN . 51004 1 148 147 ASN . 51004 1 149 148 ALA . 51004 1 150 149 HIS . 51004 1 151 150 SER . 51004 1 152 151 TYR . 51004 1 153 152 CYS . 51004 1 154 153 PHE . 51004 1 155 154 GLU . 51004 1 156 155 ILE . 51004 1 157 156 LEU . 51004 1 158 157 GLU . 51004 1 159 158 ARG . 51004 1 160 159 ARG . 51004 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 51004 1 . ILE 2 2 51004 1 . SER 3 3 51004 1 . LEU 4 4 51004 1 . ILE 5 5 51004 1 . ALA 6 6 51004 1 . ALA 7 7 51004 1 . LEU 8 8 51004 1 . ALA 9 9 51004 1 . VAL 10 10 51004 1 . ASP 11 11 51004 1 . ARG 12 12 51004 1 . VAL 13 13 51004 1 . ILE 14 14 51004 1 . GLY 15 15 51004 1 . MET 16 16 51004 1 . GLU 17 17 51004 1 . ASN 18 18 51004 1 . ALA 19 19 51004 1 . MET 20 20 51004 1 . PRO 21 21 51004 1 . TRP 22 22 51004 1 . PRO 23 23 51004 1 . PRO 24 24 51004 1 . LEU 25 25 51004 1 . PRO 26 26 51004 1 . ALA 27 27 51004 1 . ASP 28 28 51004 1 . LEU 29 29 51004 1 . ALA 30 30 51004 1 . TRP 31 31 51004 1 . PHE 32 32 51004 1 . LYS 33 33 51004 1 . ARG 34 34 51004 1 . ASN 35 35 51004 1 . THR 36 36 51004 1 . LEU 37 37 51004 1 . ASN 38 38 51004 1 . LYS 39 39 51004 1 . PRO 40 40 51004 1 . VAL 41 41 51004 1 . ILE 42 42 51004 1 . MET 43 43 51004 1 . GLY 44 44 51004 1 . ARG 45 45 51004 1 . HIS 46 46 51004 1 . THR 47 47 51004 1 . TRP 48 48 51004 1 . GLU 49 49 51004 1 . SER 50 50 51004 1 . ILE 51 51 51004 1 . GLY 52 52 51004 1 . ARG 53 53 51004 1 . PRO 54 54 51004 1 . LEU 55 55 51004 1 . PRO 56 56 51004 1 . GLY 57 57 51004 1 . ARG 58 58 51004 1 . LYS 59 59 51004 1 . ASN 60 60 51004 1 . ILE 61 61 51004 1 . ILE 62 62 51004 1 . LEU 63 63 51004 1 . SER 64 64 51004 1 . SER 65 65 51004 1 . GLN 66 66 51004 1 . PRO 67 67 51004 1 . GLY 68 68 51004 1 . THR 69 69 51004 1 . ASP 70 70 51004 1 . ASP 71 71 51004 1 . ARG 72 72 51004 1 . VAL 73 73 51004 1 . THR 74 74 51004 1 . TRP 75 75 51004 1 . VAL 76 76 51004 1 . LYS 77 77 51004 1 . SER 78 78 51004 1 . VAL 79 79 51004 1 . ASP 80 80 51004 1 . GLU 81 81 51004 1 . ALA 82 82 51004 1 . ILE 83 83 51004 1 . ALA 84 84 51004 1 . ALA 85 85 51004 1 . CYS 86 86 51004 1 . GLY 87 87 51004 1 . ASP 88 88 51004 1 . VAL 89 89 51004 1 . PRO 90 90 51004 1 . GLU 91 91 51004 1 . ILE 92 92 51004 1 . MET 93 93 51004 1 . VAL 94 94 51004 1 . ILE 95 95 51004 1 . GLY 96 96 51004 1 . GLY 97 97 51004 1 . GLY 98 98 51004 1 . ARG 99 99 51004 1 . VAL 100 100 51004 1 . TYR 101 101 51004 1 . GLU 102 102 51004 1 . GLN 103 103 51004 1 . PHE 104 104 51004 1 . LEU 105 105 51004 1 . PRO 106 106 51004 1 . LYS 107 107 51004 1 . ALA 108 108 51004 1 . GLN 109 109 51004 1 . LYS 110 110 51004 1 . LEU 111 111 51004 1 . TYR 112 112 51004 1 . LEU 113 113 51004 1 . THR 114 114 51004 1 . HIS 115 115 51004 1 . ILE 116 116 51004 1 . ASP 117 117 51004 1 . ALA 118 118 51004 1 . GLU 119 119 51004 1 . VAL 120 120 51004 1 . GLU 121 121 51004 1 . GLY 122 122 51004 1 . ASP 123 123 51004 1 . THR 124 124 51004 1 . HIS 125 125 51004 1 . PHE 126 126 51004 1 . PRO 127 127 51004 1 . ASP 128 128 51004 1 . TYR 129 129 51004 1 . GLU 130 130 51004 1 . PRO 131 131 51004 1 . ASP 132 132 51004 1 . ASP 133 133 51004 1 . TRP 134 134 51004 1 . GLU 135 135 51004 1 . SER 136 136 51004 1 . VAL 137 137 51004 1 . PHE 138 138 51004 1 . SER 139 139 51004 1 . GLU 140 140 51004 1 . PHE 141 141 51004 1 . HIS 142 142 51004 1 . ASP 143 143 51004 1 . ALA 144 144 51004 1 . ASP 145 145 51004 1 . ALA 146 146 51004 1 . GLN 147 147 51004 1 . ASN 148 148 51004 1 . ALA 149 149 51004 1 . HIS 150 150 51004 1 . SER 151 151 51004 1 . TYR 152 152 51004 1 . CYS 153 153 51004 1 . PHE 154 154 51004 1 . GLU 155 155 51004 1 . ILE 156 156 51004 1 . LEU 157 157 51004 1 . GLU 158 158 51004 1 . ARG 159 159 51004 1 . ARG 160 160 51004 1 stop_ save_ save_entity_DDF _Entity.Sf_category entity _Entity.Sf_framecode entity_DDF _Entity.Entry_ID 51004 _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 51004 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 51004 2 DDF 'Three letter code' 51004 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 51004 2 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 51004 _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 . . . . . . . . . . . . . 51004 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 51004 _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 . . . 51004 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 51004 _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 51004 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 51004 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 51004 DDF O=C(O)C(NC(=O)c1ccc(cc1)CCC3CNC=2NC(=NC(=O)C=2C3)N)CCC(=O)O SMILES ACDLabs 10.04 51004 DDF ZUQBAQVRAURMCL-DOMZBBRYSA-N InChIKey InChI 1.03 51004 DDF c1cc(ccc1CCC2CC3=C(NC2)NC(=NC3=O)N)C(=O)NC(CCC(=O)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 51004 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 51004 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 51004 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 51004 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 . 51004 DDF C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 23.575 . 58.256 . 23.449 . -0.216 0.379 8.898 2 . 51004 DDF NA2 NA2 NA2 NA2 . N . . N 0 . . . 1 N N . . . . 24.752 . 58.610 . 23.331 . -0.503 0.319 10.236 3 . 51004 DDF N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 23.064 . 58.249 . 24.797 . 0.739 1.180 8.477 4 . 51004 DDF C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 21.811 . 57.861 . 25.019 . 1.047 1.261 7.173 5 . 51004 DDF O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . 21.385 . 57.839 . 26.194 . 1.937 2.011 6.799 6 . 51004 DDF C4A C4A C4A C4A . C . . N 0 . . . 1 Y N . . . . 21.012 . 57.489 . 23.920 . 0.341 0.476 6.236 7 . 51004 DDF C5 C5 C5 C5 . C . . N 0 . . . 1 N N . . . . 19.528 . 57.203 . 24.213 . 0.704 0.563 4.779 8 . 51004 DDF C6 C6 C6 C6 . C . . R 0 . . . 1 N N . . . . 18.723 . 57.437 . 23.051 . -0.447 0.055 3.911 9 . 51004 DDF C7 C7 C7 C7 . C . . N 0 . . . 1 N N . . . . 19.377 . 56.932 . 21.846 . -0.895 -1.313 4.442 10 . 51004 DDF N8 N8 N8 N8 . N . . N 0 . . . 1 N N . . . . 20.725 . 57.291 . 21.541 . -1.378 -1.124 5.817 11 . 51004 DDF C8A C8A C8A C8A . C . . N 0 . . . 1 Y N . . . . 21.503 . 57.498 . 22.718 . -0.648 -0.343 6.683 12 . 51004 DDF C9 C9 C9 C9 . C . . N 0 . . . 1 N N . . . . 18.461 . 58.938 . 22.967 . 0.020 -0.084 2.461 13 . 51004 DDF C10 C10 C10 C10 . C . . N 0 . . . 1 N N . . . . 17.617 . 59.331 . 24.119 . -1.130 -0.612 1.602 14 . 51004 DDF C11 C11 C11 C11 . C . . N 0 . . . 1 Y N . . . . 18.104 . 63.702 . 25.027 . 0.177 -1.004 -2.449 15 . 51004 DDF C12 C12 C12 C12 . C . . N 0 . . . 1 Y N . . . . 17.577 . 62.817 . 25.941 . 0.315 -2.072 -1.562 16 . 51004 DDF C13 C13 C13 C13 . C . . N 0 . . . 1 Y N . . . . 17.404 . 61.421 . 25.650 . -0.108 -1.939 -0.256 17 . 51004 DDF C14 C14 C14 C14 . C . . N 0 . . . 1 Y N . . . . 17.794 . 60.862 . 24.365 . -0.669 -0.750 0.174 18 . 51004 DDF C15 C15 C15 C15 . C . . N 0 . . . 1 Y N . . . . 18.335 . 61.777 . 23.446 . -0.813 0.310 -0.701 19 . 51004 DDF C16 C16 C16 C16 . C . . N 0 . . . 1 Y N . . . . 18.472 . 63.174 . 23.802 . -0.388 0.192 -2.008 20 . 51004 DDF C C C C . C . . N 0 . . . 1 N N . . . . 18.263 . 65.204 . 25.311 . 0.630 -1.139 -3.850 21 . 51004 DDF O O O O . O . . N 0 . . . 1 N N . . . . 17.609 . 65.755 . 26.293 . 1.123 -2.183 -4.231 22 . 51004 DDF N N N N . N . . N 0 . . . 1 N N . . . . 19.011 . 65.889 . 24.387 . 0.495 -0.106 -4.705 23 . 51004 DDF CA CA CA CA . C . . S 0 . . . 1 N N . . . . 19.509 . 67.156 . 24.387 . 0.944 -0.240 -6.093 24 . 51004 DDF CB CB CB CB . C . . N 0 . . . 1 N N . . . . 20.594 . 67.321 . 25.318 . 0.081 0.644 -6.995 25 . 51004 DDF CG CG CG CG . C . . N 0 . . . 1 N N . . . . 20.090 . 68.155 . 26.394 . -1.381 0.210 -6.888 26 . 51004 DDF CD CD CD CD . C . . N 0 . . . 1 N N . . . . 21.067 . 68.021 . 27.317 . -2.230 1.081 -7.776 27 . 51004 DDF OE1 OE1 OE1 OE1 . O . . N 0 . . . 1 N N . . . . 20.473 . 67.922 . 28.553 . -1.718 1.960 -8.429 28 . 51004 DDF OE2 OE2 OE2 OE2 . O . . N 0 . . . 1 N N . . . . 22.358 . 67.954 . 26.965 . -3.556 0.882 -7.843 29 . 51004 DDF CT CT CT CT . C . . N 0 . . . 1 N N . . . . 19.939 . 67.403 . 23.171 . 2.385 0.187 -6.199 30 . 51004 DDF O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 20.437 . 66.474 . 22.456 . 3.103 -0.311 -7.033 31 . 51004 DDF O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 19.703 . 68.609 . 22.807 . 2.870 1.121 -5.367 32 . 51004 DDF HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 N N . . . . 23.264 . 57.138 . 21.963 . -1.621 -0.978 8.357 33 . 51004 DDF HN21 HN21 HN21 1HN2 . H . . N 0 . . . 0 N N . . . . 25.362 . 58.899 . 24.095 . -0.004 0.864 10.864 34 . 51004 DDF HN22 HN22 HN22 2HN2 . H . . N 0 . . . 0 N N . . . . 24.760 . 59.367 . 22.648 . -1.209 -0.264 10.554 35 . 51004 DDF H51 H51 H51 1H5 . H . . N 0 . . . 1 N N . . . . 19.378 . 56.174 . 24.617 . 0.918 1.601 4.523 36 . 51004 DDF H52 H52 H52 2H5 . H . . N 0 . . . 1 N N . . . . 19.162 . 57.784 . 25.091 . 1.591 -0.041 4.592 37 . 51004 DDF H6 H6 H6 H6 . H . . N 0 . . . 1 N N . . . . 17.755 . 56.888 . 23.130 . -1.280 0.757 3.960 38 . 51004 DDF H71 H71 H71 1H7 . H . . N 0 . . . 1 N N . . . . 19.306 . 55.819 . 21.852 . -0.052 -2.004 4.439 39 . 51004 DDF H72 H72 H72 2H7 . H . . N 0 . . . 1 N N . . . . 18.740 . 57.194 . 20.969 . -1.698 -1.706 3.819 40 . 51004 DDF HN8 HN8 HN8 HN8 . H . . N 0 . . . 1 N N . . . . 20.761 . 58.103 . 20.926 . -2.201 -1.545 6.110 41 . 51004 DDF H91 H91 H91 1H9 . H . . N 0 . . . 1 N N . . . . 19.401 . 59.534 . 22.901 . 0.338 0.888 2.086 42 . 51004 DDF H92 H92 H92 2H9 . H . . N 0 . . . 1 N N . . . . 18.019 . 59.241 . 21.989 . 0.857 -0.782 2.415 43 . 51004 DDF H101 H101 H101 1H10 . H . . N 0 . . . 0 N N . . . . 16.548 . 59.040 . 23.985 . -1.447 -1.585 1.977 44 . 51004 DDF H102 H102 H102 2H10 . H . . N 0 . . . 0 N N . . . . 17.828 . 58.724 . 25.030 . -1.966 0.085 1.648 45 . 51004 DDF H12 H12 H12 H12 . H . . N 0 . . . 1 N N . . . . 17.289 . 63.232 . 26.921 . 0.753 -3.001 -1.896 46 . 51004 DDF H13 H13 H13 H13 . H . . N 0 . . . 1 N N . . . . 16.965 . 60.769 . 26.424 . -0.001 -2.765 0.431 47 . 51004 DDF H15 H15 H15 H15 . H . . N 0 . . . 1 N N . . . . 18.648 . 61.403 . 22.456 . -1.252 1.236 -0.359 48 . 51004 DDF H16 H16 H16 H16 . H . . N 0 . . . 1 N N . . . . 18.891 . 63.895 . 23.080 . -0.498 1.023 -2.690 49 . 51004 DDF HN HN HN HN . H . . N 0 . . . 1 N N . . . . 19.238 . 65.359 . 23.545 . 0.101 0.726 -4.401 50 . 51004 DDF HA HA HA HA . H . . N 0 . . . 1 N N . . . . 18.704 . 67.861 . 24.700 . 0.849 -1.280 -6.406 51 . 51004 DDF HB1 HB1 HB1 1HB . H . . N 0 . . . 1 N N . . . . 21.022 . 66.354 . 25.672 . 0.176 1.684 -6.682 52 . 51004 DDF HB2 HB2 HB2 2HB . H . . N 0 . . . 1 N N . . . . 21.522 . 67.720 . 24.847 . 0.415 0.544 -8.028 53 . 51004 DDF HG1 HG1 HG1 1HG . H . . N 0 . . . 1 N N . . . . 19.845 . 69.204 . 26.108 . -1.475 -0.829 -7.201 54 . 51004 DDF HG2 HG2 HG2 2HG . H . . N 0 . . . 1 N N . . . . 19.062 . 67.905 . 26.748 . -1.715 0.310 -5.855 55 . 51004 DDF HOE2 HOE2 HOE2 2HOE . H . . N 0 . . . 0 N N . . . . 23.045 . 67.859 . 27.614 . -4.101 1.441 -8.413 56 . 51004 DDF HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N N . . . . 20.014 . 68.787 . 21.927 . 3.795 1.396 -5.435 57 . 51004 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 . 51004 DDF 2 . SING N1 C8A Y N 2 . 51004 DDF 3 . SING N1 HN1 N N 3 . 51004 DDF 4 . SING C2 NA2 N N 4 . 51004 DDF 5 . DOUB C2 N3 Y N 5 . 51004 DDF 6 . SING NA2 HN21 N N 6 . 51004 DDF 7 . SING NA2 HN22 N N 7 . 51004 DDF 8 . SING N3 C4 Y N 8 . 51004 DDF 9 . DOUB C4 O4 N N 9 . 51004 DDF 10 . SING C4 C4A Y N 10 . 51004 DDF 11 . SING C4A C5 N N 11 . 51004 DDF 12 . DOUB C4A C8A Y N 12 . 51004 DDF 13 . SING C5 C6 N N 13 . 51004 DDF 14 . SING C5 H51 N N 14 . 51004 DDF 15 . SING C5 H52 N N 15 . 51004 DDF 16 . SING C6 C7 N N 16 . 51004 DDF 17 . SING C6 C9 N N 17 . 51004 DDF 18 . SING C6 H6 N N 18 . 51004 DDF 19 . SING C7 N8 N N 19 . 51004 DDF 20 . SING C7 H71 N N 20 . 51004 DDF 21 . SING C7 H72 N N 21 . 51004 DDF 22 . SING N8 C8A N N 22 . 51004 DDF 23 . SING N8 HN8 N N 23 . 51004 DDF 24 . SING C9 C10 N N 24 . 51004 DDF 25 . SING C9 H91 N N 25 . 51004 DDF 26 . SING C9 H92 N N 26 . 51004 DDF 27 . SING C10 C14 N N 27 . 51004 DDF 28 . SING C10 H101 N N 28 . 51004 DDF 29 . SING C10 H102 N N 29 . 51004 DDF 30 . DOUB C11 C12 Y N 30 . 51004 DDF 31 . SING C11 C16 Y N 31 . 51004 DDF 32 . SING C11 C N N 32 . 51004 DDF 33 . SING C12 C13 Y N 33 . 51004 DDF 34 . SING C12 H12 N N 34 . 51004 DDF 35 . DOUB C13 C14 Y N 35 . 51004 DDF 36 . SING C13 H13 N N 36 . 51004 DDF 37 . SING C14 C15 Y N 37 . 51004 DDF 38 . DOUB C15 C16 Y N 38 . 51004 DDF 39 . SING C15 H15 N N 39 . 51004 DDF 40 . SING C16 H16 N N 40 . 51004 DDF 41 . DOUB C O N N 41 . 51004 DDF 42 . SING C N N N 42 . 51004 DDF 43 . SING N CA N N 43 . 51004 DDF 44 . SING N HN N N 44 . 51004 DDF 45 . SING CA CB N N 45 . 51004 DDF 46 . SING CA CT N N 46 . 51004 DDF 47 . SING CA HA N N 47 . 51004 DDF 48 . SING CB CG N N 48 . 51004 DDF 49 . SING CB HB1 N N 49 . 51004 DDF 50 . SING CB HB2 N N 50 . 51004 DDF 51 . SING CG CD N N 51 . 51004 DDF 52 . SING CG HG1 N N 52 . 51004 DDF 53 . SING CG HG2 N N 53 . 51004 DDF 54 . DOUB CD OE1 N N 54 . 51004 DDF 55 . SING CD OE2 N N 55 . 51004 DDF 56 . SING OE2 HOE2 N N 56 . 51004 DDF 57 . DOUB CT O1 N N 57 . 51004 DDF 58 . SING CT O2 N N 58 . 51004 DDF 59 . SING O2 HO2 N N 59 . 51004 DDF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51004 _Sample.ID 1 _Sample.Name N23PPS148A:ddTHF _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 . . 450 . . uM . . . . 51004 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 51004 _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 51004 1 pH 7.6 . pH 51004 1 temperature 300 . K 51004 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51004 _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' . 51004 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 51004 _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 51004 _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 . . . . . . . . . . . . . . . . . 51004 1 2 '3D HNCACB' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51004 1 3 '3D CBCACONH' yes . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51004 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_data_BMRB.zip . 'NMR experiment directory' . . 51004 1 2 '3D HNCACB' N23PPS148A_ddTHF_data_BMRB.zip . 'NMR experiment directory' . . 51004 1 3 '3D CBCACONH' N23PPS148A_ddTHF_data_BMRB.zip . 'NMR experiment directory' . . 51004 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 51004 _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 . . . . . 51004 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 51004 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 51004 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name N23PPS148A:ddTHF _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' . . . 51004 1 2 '3D HNCACB' . . . 51004 1 3 '3D CBCACONH' . . . 51004 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 . . 51004 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 9.2244 0.01 . 1 . . . . . 2 ILE HN . 51004 1 2 . 1 . 1 2 2 ILE N N 15 124.1085 0.01 . 1 . . . . . 2 ILE N . 51004 1 3 . 1 . 1 3 3 SER H H 1 9.3443 0.01 . 1 . . . . . 3 SER HN . 51004 1 4 . 1 . 1 3 3 SER N N 15 125.8952 0.01 . 1 . . . . . 3 SER N . 51004 1 5 . 1 . 1 4 4 LEU H H 1 8.4698 0.01 . 1 . . . . . 4 LEU HN . 51004 1 6 . 1 . 1 4 4 LEU N N 15 122.1985 0.01 . 1 . . . . . 4 LEU N . 51004 1 7 . 1 . 1 5 5 ILE H H 1 8.5093 0.01 . 1 . . . . . 5 ILE HN . 51004 1 8 . 1 . 1 5 5 ILE N N 15 118.0707 0.01 . 1 . . . . . 5 ILE N . 51004 1 9 . 1 . 1 6 6 ALA H H 1 8.8402 0.01 . 1 . . . . . 6 ALA HN . 51004 1 10 . 1 . 1 6 6 ALA N N 15 132.5870 0.01 . 1 . . . . . 6 ALA N . 51004 1 11 . 1 . 1 7 7 ALA H H 1 7.7094 0.01 . 1 . . . . . 7 ALA HN . 51004 1 12 . 1 . 1 7 7 ALA N N 15 121.6997 0.01 . 1 . . . . . 7 ALA N . 51004 1 13 . 1 . 1 8 8 LEU H H 1 9.0606 0.01 . 1 . . . . . 8 LEU HN . 51004 1 14 . 1 . 1 8 8 LEU N N 15 122.6398 0.01 . 1 . . . . . 8 LEU N . 51004 1 15 . 1 . 1 10 10 VAL H H 1 7.5835 0.01 . 1 . . . . . 10 VAL HN . 51004 1 16 . 1 . 1 10 10 VAL N N 15 118.4246 0.01 . 1 . . . . . 10 VAL N . 51004 1 17 . 1 . 1 11 11 ASP H H 1 9.0192 0.01 . 1 . . . . . 11 ASP HN . 51004 1 18 . 1 . 1 11 11 ASP N N 15 121.7888 0.01 . 1 . . . . . 11 ASP N . 51004 1 19 . 1 . 1 12 12 ARG H H 1 8.5237 0.01 . 1 . . . . . 12 ARG HN . 51004 1 20 . 1 . 1 12 12 ARG N N 15 108.4053 0.01 . 1 . . . . . 12 ARG N . 51004 1 21 . 1 . 1 13 13 VAL H H 1 6.9169 0.01 . 1 . . . . . 13 VAL HN . 51004 1 22 . 1 . 1 13 13 VAL N N 15 120.5976 0.01 . 1 . . . . . 13 VAL N . 51004 1 23 . 1 . 1 16 16 MET H H 1 8.9563 0.01 . 1 . . . . . 16 MET HN . 51004 1 24 . 1 . 1 16 16 MET N N 15 120.1808 0.01 . 1 . . . . . 16 MET N . 51004 1 25 . 1 . 1 27 27 ALA H H 1 9.1723 0.01 . 1 . . . . . 26 ALA HN . 51004 1 26 . 1 . 1 27 27 ALA N N 15 120.1467 0.01 . 1 . . . . . 26 ALA N . 51004 1 27 . 1 . 1 28 28 ASP H H 1 7.2986 0.01 . 1 . . . . . 27 ASP HN . 51004 1 28 . 1 . 1 28 28 ASP N N 15 118.7232 0.01 . 1 . . . . . 27 ASP N . 51004 1 29 . 1 . 1 29 29 LEU H H 1 7.9853 0.01 . 1 . . . . . 28 LEU HN . 51004 1 30 . 1 . 1 29 29 LEU N N 15 120.6951 0.01 . 1 . . . . . 28 LEU N . 51004 1 31 . 1 . 1 30 30 ALA H H 1 7.7931 0.01 . 1 . . . . . 29 ALA HN . 51004 1 32 . 1 . 1 30 30 ALA N N 15 120.4292 0.01 . 1 . . . . . 29 ALA N . 51004 1 33 . 1 . 1 31 31 TRP H H 1 7.5363 0.01 . 1 . . . . . 30 TRP HN . 51004 1 34 . 1 . 1 31 31 TRP N N 15 123.9945 0.01 . 1 . . . . . 30 TRP N . 51004 1 35 . 1 . 1 32 32 PHE H H 1 9.2960 0.01 . 1 . . . . . 31 PHE HN . 51004 1 36 . 1 . 1 32 32 PHE N N 15 123.4151 0.01 . 1 . . . . . 31 PHE N . 51004 1 37 . 1 . 1 33 33 LYS H H 1 8.6812 0.01 . 1 . . . . . 32 LYS HN . 51004 1 38 . 1 . 1 33 33 LYS N N 15 123.1030 0.01 . 1 . . . . . 32 LYS N . 51004 1 39 . 1 . 1 34 34 ARG H H 1 8.1151 0.01 . 1 . . . . . 33 ARG HN . 51004 1 40 . 1 . 1 34 34 ARG N N 15 116.7562 0.01 . 1 . . . . . 33 ARG N . 51004 1 41 . 1 . 1 35 35 ASN H H 1 7.1295 0.01 . 1 . . . . . 34 ASN HN . 51004 1 42 . 1 . 1 35 35 ASN N N 15 111.3077 0.01 . 1 . . . . . 34 ASN N . 51004 1 43 . 1 . 1 36 36 THR H H 1 7.1472 0.01 . 1 . . . . . 35 THR HN . 51004 1 44 . 1 . 1 36 36 THR N N 15 107.1658 0.01 . 1 . . . . . 35 THR N . 51004 1 45 . 1 . 1 39 39 LYS H H 1 7.6679 0.01 . 1 . . . . . 38 LYS HN . 51004 1 46 . 1 . 1 39 39 LYS N N 15 119.8558 0.01 . 1 . . . . . 38 LYS N . 51004 1 47 . 1 . 1 41 41 VAL H H 1 8.5571 0.01 . 1 . . . . . 40 VAL HN . 51004 1 48 . 1 . 1 41 41 VAL N N 15 113.9801 0.01 . 1 . . . . . 40 VAL N . 51004 1 49 . 1 . 1 42 42 ILE H H 1 8.4308 0.01 . 1 . . . . . 41 ILE HN . 51004 1 50 . 1 . 1 42 42 ILE N N 15 121.9641 0.01 . 1 . . . . . 41 ILE N . 51004 1 51 . 1 . 1 43 43 MET H H 1 8.9955 0.01 . 1 . . . . . 42 MET HN . 51004 1 52 . 1 . 1 43 43 MET N N 15 125.0734 0.01 . 1 . . . . . 42 MET N . 51004 1 53 . 1 . 1 44 44 GLY H H 1 8.9605 0.01 . 1 . . . . . 43 GLY HN . 51004 1 54 . 1 . 1 44 44 GLY N N 15 105.8496 0.01 . 1 . . . . . 43 GLY N . 51004 1 55 . 1 . 1 46 46 HIS H H 1 8.5985 0.01 . 1 . . . . . 45 HIS HN . 51004 1 56 . 1 . 1 46 46 HIS N N 15 117.4355 0.01 . 1 . . . . . 45 HIS N . 51004 1 57 . 1 . 1 47 47 THR H H 1 7.9273 0.01 . 1 . . . . . 46 THR HN . 51004 1 58 . 1 . 1 47 47 THR N N 15 120.6538 0.01 . 1 . . . . . 46 THR N . 51004 1 59 . 1 . 1 48 48 TRP H H 1 7.9002 0.01 . 1 . . . . . 47 TRP HN . 51004 1 60 . 1 . 1 48 48 TRP N N 15 123.4217 0.01 . 1 . . . . . 47 TRP N . 51004 1 61 . 1 . 1 49 49 GLU H H 1 8.5500 0.01 . 1 . . . . . 48 GLU HN . 51004 1 62 . 1 . 1 49 49 GLU N N 15 117.8000 0.01 . 1 . . . . . 48 GLU N . 51004 1 63 . 1 . 1 50 50 SER H H 1 7.5900 0.01 . 1 . . . . . 49 SER HN . 51004 1 64 . 1 . 1 50 50 SER N N 15 113.9000 0.01 . 1 . . . . . 49 SER N . 51004 1 65 . 1 . 1 51 51 ILE H H 1 7.8500 0.01 . 1 . . . . . 50 ILE HN . 51004 1 66 . 1 . 1 51 51 ILE N N 15 120.4500 0.01 . 1 . . . . . 50 ILE N . 51004 1 67 . 1 . 1 52 52 GLY H H 1 7.6100 0.01 . 1 . . . . . 51 GLY HN . 51004 1 68 . 1 . 1 52 52 GLY N N 15 105.8400 0.01 . 1 . . . . . 51 GLY N . 51004 1 69 . 1 . 1 53 53 ARG H H 1 6.8900 0.01 . 1 . . . . . 52 ARG HN . 51004 1 70 . 1 . 1 53 53 ARG N N 15 116.4200 0.01 . 1 . . . . . 52 ARG N . 51004 1 71 . 1 . 1 55 55 LEU H H 1 9.4600 0.01 . 1 . . . . . 54 LEU HN . 51004 1 72 . 1 . 1 55 55 LEU N N 15 126.0600 0.01 . 1 . . . . . 54 LEU N . 51004 1 73 . 1 . 1 58 58 ARG H H 1 7.1300 0.01 . 1 . . . . . 57 ARG HN . 51004 1 74 . 1 . 1 58 58 ARG N N 15 117.4700 0.01 . 1 . . . . . 57 ARG N . 51004 1 75 . 1 . 1 59 59 LYS H H 1 7.6100 0.01 . 1 . . . . . 58 LYS HN . 51004 1 76 . 1 . 1 59 59 LYS N N 15 123.4800 0.01 . 1 . . . . . 58 LYS N . 51004 1 77 . 1 . 1 60 60 ASN H H 1 8.9300 0.01 . 1 . . . . . 59 ASN HN . 51004 1 78 . 1 . 1 60 60 ASN N N 15 125.4700 0.01 . 1 . . . . . 59 ASN N . 51004 1 79 . 1 . 1 61 61 ILE H H 1 8.8500 0.01 . 1 . . . . . 60 ILE HN . 51004 1 80 . 1 . 1 61 61 ILE N N 15 126.4200 0.01 . 1 . . . . . 60 ILE N . 51004 1 81 . 1 . 1 62 62 ILE H H 1 8.8000 0.01 . 1 . . . . . 61 ILE HN . 51004 1 82 . 1 . 1 62 62 ILE N N 15 127.4300 0.01 . 1 . . . . . 61 ILE N . 51004 1 83 . 1 . 1 63 63 LEU H H 1 8.6500 0.01 . 1 . . . . . 62 LEU HN . 51004 1 84 . 1 . 1 63 63 LEU N N 15 128.8000 0.01 . 1 . . . . . 62 LEU N . 51004 1 85 . 1 . 1 64 64 SER H H 1 8.8800 0.01 . 1 . . . . . 63 SER HN . 51004 1 86 . 1 . 1 64 64 SER N N 15 119.7100 0.01 . 1 . . . . . 63 SER N . 51004 1 87 . 1 . 1 66 66 GLN H H 1 8.3274 0.01 . 1 . . . . . 65 GLN HN . 51004 1 88 . 1 . 1 66 66 GLN N N 15 121.8463 0.01 . 1 . . . . . 65 GLN N . 51004 1 89 . 1 . 1 68 68 GLY H H 1 5.9853 0.01 . 1 . . . . . 67 GLY HN . 51004 1 90 . 1 . 1 68 68 GLY N N 15 107.8133 0.01 . 1 . . . . . 67 GLY N . 51004 1 91 . 1 . 1 69 69 THR H H 1 6.9467 0.01 . 1 . . . . . 68 THR HN . 51004 1 92 . 1 . 1 69 69 THR N N 15 107.2314 0.01 . 1 . . . . . 68 THR N . 51004 1 93 . 1 . 1 70 70 ASP H H 1 7.4750 0.01 . 1 . . . . . 69 ASP HN . 51004 1 94 . 1 . 1 70 70 ASP N N 15 122.0184 0.01 . 1 . . . . . 69 ASP N . 51004 1 95 . 1 . 1 71 71 ASP H H 1 8.6728 0.01 . 1 . . . . . 70 ASP HN . 51004 1 96 . 1 . 1 71 71 ASP N N 15 126.0760 0.01 . 1 . . . . . 70 ASP N . 51004 1 97 . 1 . 1 72 72 ARG H H 1 8.8583 0.01 . 1 . . . . . 71 ARG HN . 51004 1 98 . 1 . 1 72 72 ARG N N 15 118.5783 0.01 . 1 . . . . . 71 ARG N . 51004 1 99 . 1 . 1 73 73 VAL H H 1 7.1209 0.01 . 1 . . . . . 72 VAL HN . 51004 1 100 . 1 . 1 73 73 VAL N N 15 108.2016 0.01 . 1 . . . . . 72 VAL N . 51004 1 101 . 1 . 1 74 74 THR H H 1 7.7657 0.01 . 1 . . . . . 73 THR HN . 51004 1 102 . 1 . 1 74 74 THR N N 15 117.0640 0.01 . 1 . . . . . 73 THR N . 51004 1 103 . 1 . 1 75 75 TRP H H 1 8.8505 0.01 . 1 . . . . . 74 TRP HN . 51004 1 104 . 1 . 1 75 75 TRP N N 15 129.3192 0.01 . 1 . . . . . 74 TRP N . 51004 1 105 . 1 . 1 76 76 VAL H H 1 9.2340 0.01 . 1 . . . . . 75 VAL HN . 51004 1 106 . 1 . 1 76 76 VAL N N 15 116.5012 0.01 . 1 . . . . . 75 VAL N . 51004 1 107 . 1 . 1 77 77 LYS H H 1 8.4986 0.01 . 1 . . . . . 76 LYS HN . 51004 1 108 . 1 . 1 77 77 LYS N N 15 115.8055 0.01 . 1 . . . . . 76 LYS N . 51004 1 109 . 1 . 1 78 78 SER H H 1 7.2930 0.01 . 1 . . . . . 77 SER HN . 51004 1 110 . 1 . 1 78 78 SER N N 15 112.1663 0.01 . 1 . . . . . 77 SER N . 51004 1 111 . 1 . 1 79 79 VAL H H 1 8.7729 0.01 . 1 . . . . . 78 VAL HN . 51004 1 112 . 1 . 1 79 79 VAL N N 15 122.9405 0.01 . 1 . . . . . 78 VAL N . 51004 1 113 . 1 . 1 80 80 ASP H H 1 8.3528 0.01 . 1 . . . . . 79 ASP HN . 51004 1 114 . 1 . 1 80 80 ASP N N 15 117.6952 0.01 . 1 . . . . . 79 ASP N . 51004 1 115 . 1 . 1 81 81 GLU H H 1 7.8496 0.01 . 1 . . . . . 80 GLU HN . 51004 1 116 . 1 . 1 81 81 GLU N N 15 120.6233 0.01 . 1 . . . . . 80 GLU N . 51004 1 117 . 1 . 1 82 82 ALA H H 1 8.3080 0.01 . 1 . . . . . 81 ALA HN . 51004 1 118 . 1 . 1 82 82 ALA N N 15 122.7019 0.01 . 1 . . . . . 81 ALA N . 51004 1 119 . 1 . 1 83 83 ILE H H 1 8.1429 0.01 . 1 . . . . . 82 ILE HN . 51004 1 120 . 1 . 1 83 83 ILE N N 15 116.4882 0.01 . 1 . . . . . 82 ILE N . 51004 1 121 . 1 . 1 84 84 ALA H H 1 8.0756 0.01 . 1 . . . . . 83 ALA HN . 51004 1 122 . 1 . 1 84 84 ALA N N 15 123.8024 0.01 . 1 . . . . . 83 ALA N . 51004 1 123 . 1 . 1 85 85 ALA H H 1 7.9425 0.01 . 1 . . . . . 84 ALA HN . 51004 1 124 . 1 . 1 85 85 ALA N N 15 119.1902 0.01 . 1 . . . . . 84 ALA N . 51004 1 125 . 1 . 1 86 86 CYS H H 1 7.3857 0.01 . 1 . . . . . 85 CYS HN . 51004 1 126 . 1 . 1 86 86 CYS N N 15 114.4666 0.01 . 1 . . . . . 85 CYS N . 51004 1 127 . 1 . 1 87 87 GLY H H 1 7.1649 0.01 . 1 . . . . . 86 GLY HN . 51004 1 128 . 1 . 1 87 87 GLY N N 15 103.3262 0.01 . 1 . . . . . 86 GLY N . 51004 1 129 . 1 . 1 89 89 VAL H H 1 7.2510 0.01 . 1 . . . . . 88 VAL HN . 51004 1 130 . 1 . 1 89 89 VAL N N 15 115.1573 0.01 . 1 . . . . . 88 VAL N . 51004 1 131 . 1 . 1 91 91 GLU H H 1 7.6423 0.01 . 1 . . . . . 90 GLU HN . 51004 1 132 . 1 . 1 91 91 GLU N N 15 116.5189 0.01 . 1 . . . . . 90 GLU N . 51004 1 133 . 1 . 1 92 92 ILE H H 1 8.7515 0.01 . 1 . . . . . 91 ILE HN . 51004 1 134 . 1 . 1 92 92 ILE N N 15 129.6743 0.01 . 1 . . . . . 91 ILE N . 51004 1 135 . 1 . 1 93 93 MET H H 1 8.0438 0.01 . 1 . . . . . 92 MET HN . 51004 1 136 . 1 . 1 93 93 MET N N 15 121.7659 0.01 . 1 . . . . . 92 MET N . 51004 1 137 . 1 . 1 94 94 VAL H H 1 9.2168 0.01 . 1 . . . . . 93 VAL HN . 51004 1 138 . 1 . 1 94 94 VAL N N 15 124.2557 0.01 . 1 . . . . . 93 VAL N . 51004 1 139 . 1 . 1 95 95 ILE H H 1 8.8552 0.01 . 1 . . . . . 94 ILE HN . 51004 1 140 . 1 . 1 95 95 ILE N N 15 118.8881 0.01 . 1 . . . . . 94 ILE N . 51004 1 141 . 1 . 1 96 96 GLY H H 1 5.9617 0.01 . 1 . . . . . 95 GLY HN . 51004 1 142 . 1 . 1 96 96 GLY N N 15 103.9979 0.01 . 1 . . . . . 95 GLY N . 51004 1 143 . 1 . 1 97 97 GLY H H 1 7.5614 0.01 . 1 . . . . . 96 GLY HN . 51004 1 144 . 1 . 1 97 97 GLY N N 15 108.4066 0.01 . 1 . . . . . 96 GLY N . 51004 1 145 . 1 . 1 98 98 GLY H H 1 9.3143 0.01 . 1 . . . . . 97 GLY HN . 51004 1 146 . 1 . 1 98 98 GLY N N 15 109.4781 0.01 . 1 . . . . . 97 GLY N . 51004 1 147 . 1 . 1 100 100 VAL H H 1 7.3654 0.01 . 1 . . . . . 99 VAL HN . 51004 1 148 . 1 . 1 100 100 VAL N N 15 121.0228 0.01 . 1 . . . . . 99 VAL N . 51004 1 149 . 1 . 1 101 101 TYR H H 1 8.8598 0.01 . 1 . . . . . 100 TYR HN . 51004 1 150 . 1 . 1 101 101 TYR N N 15 118.3148 0.01 . 1 . . . . . 100 TYR N . 51004 1 151 . 1 . 1 102 102 GLU H H 1 8.2481 0.01 . 1 . . . . . 101 GLU HN . 51004 1 152 . 1 . 1 102 102 GLU N N 15 117.0436 0.01 . 1 . . . . . 101 GLU N . 51004 1 153 . 1 . 1 103 103 GLN H H 1 7.8077 0.01 . 1 . . . . . 102 GLN HN . 51004 1 154 . 1 . 1 103 103 GLN N N 15 115.3961 0.01 . 1 . . . . . 102 GLN N . 51004 1 155 . 1 . 1 104 104 PHE H H 1 7.8697 0.01 . 1 . . . . . 103 PHE HN . 51004 1 156 . 1 . 1 104 104 PHE N N 15 112.6316 0.01 . 1 . . . . . 103 PHE N . 51004 1 157 . 1 . 1 105 105 LEU H H 1 8.3561 0.01 . 1 . . . . . 104 LEU HN . 51004 1 158 . 1 . 1 105 105 LEU N N 15 123.6260 0.01 . 1 . . . . . 104 LEU N . 51004 1 159 . 1 . 1 107 107 LYS H H 1 7.4751 0.01 . 1 . . . . . 106 LYS HN . 51004 1 160 . 1 . 1 107 107 LYS N N 15 112.5624 0.01 . 1 . . . . . 106 LYS N . 51004 1 161 . 1 . 1 108 108 ALA H H 1 7.9838 0.01 . 1 . . . . . 107 ALA HN . 51004 1 162 . 1 . 1 108 108 ALA N N 15 122.8360 0.01 . 1 . . . . . 107 ALA N . 51004 1 163 . 1 . 1 109 109 GLN H H 1 9.2743 0.01 . 1 . . . . . 108 GLN HN . 51004 1 164 . 1 . 1 109 109 GLN N N 15 118.3848 0.01 . 1 . . . . . 108 GLN N . 51004 1 165 . 1 . 1 110 110 LYS H H 1 7.7953 0.01 . 1 . . . . . 109 LYS HN . 51004 1 166 . 1 . 1 110 110 LYS N N 15 120.0683 0.01 . 1 . . . . . 109 LYS N . 51004 1 167 . 1 . 1 111 111 LEU H H 1 9.0011 0.01 . 1 . . . . . 110 LEU HN . 51004 1 168 . 1 . 1 111 111 LEU N N 15 121.8176 0.01 . 1 . . . . . 110 LEU N . 51004 1 169 . 1 . 1 112 112 TYR H H 1 9.3231 0.01 . 1 . . . . . 111 TYR HN . 51004 1 170 . 1 . 1 112 112 TYR N N 15 122.0202 0.01 . 1 . . . . . 111 TYR N . 51004 1 171 . 1 . 1 113 113 LEU H H 1 9.6557 0.01 . 1 . . . . . 112 LEU HN . 51004 1 172 . 1 . 1 113 113 LEU N N 15 123.7966 0.01 . 1 . . . . . 112 LEU N . 51004 1 173 . 1 . 1 114 114 THR H H 1 8.0767 0.01 . 1 . . . . . 113 THR HN . 51004 1 174 . 1 . 1 114 114 THR N N 15 117.7417 0.01 . 1 . . . . . 113 THR N . 51004 1 175 . 1 . 1 115 115 HIS H H 1 9.2134 0.01 . 1 . . . . . 114 HIS HN . 51004 1 176 . 1 . 1 115 115 HIS N N 15 127.1032 0.01 . 1 . . . . . 114 HIS N . 51004 1 177 . 1 . 1 116 116 ILE H H 1 9.1796 0.01 . 1 . . . . . 115 ILE HN . 51004 1 178 . 1 . 1 116 116 ILE N N 15 127.1882 0.01 . 1 . . . . . 115 ILE N . 51004 1 179 . 1 . 1 117 117 ASP H H 1 8.2847 0.01 . 1 . . . . . 116 ASP HN . 51004 1 180 . 1 . 1 117 117 ASP N N 15 129.4876 0.01 . 1 . . . . . 116 ASP N . 51004 1 181 . 1 . 1 118 118 ALA H H 1 7.7910 0.01 . 1 . . . . . 117 ALA HN . 51004 1 182 . 1 . 1 118 118 ALA N N 15 124.3914 0.01 . 1 . . . . . 117 ALA N . 51004 1 183 . 1 . 1 119 119 GLU H H 1 8.3998 0.01 . 1 . . . . . 118 GLU HN . 51004 1 184 . 1 . 1 119 119 GLU N N 15 122.8359 0.01 . 1 . . . . . 118 GLU N . 51004 1 185 . 1 . 1 121 121 GLU H H 1 8.3897 0.01 . 1 . . . . . 120 GLU HN . 51004 1 186 . 1 . 1 121 121 GLU N N 15 124.5514 0.01 . 1 . . . . . 120 GLU N . 51004 1 187 . 1 . 1 122 122 GLY H H 1 8.1326 0.01 . 1 . . . . . 121 GLY HN . 51004 1 188 . 1 . 1 122 122 GLY N N 15 108.8039 0.01 . 1 . . . . . 121 GLY N . 51004 1 189 . 1 . 1 123 123 ASP H H 1 8.3562 0.01 . 1 . . . . . 122 ASP HN . 51004 1 190 . 1 . 1 123 123 ASP N N 15 117.3400 0.01 . 1 . . . . . 122 ASP N . 51004 1 191 . 1 . 1 124 124 THR H H 1 7.8440 0.01 . 1 . . . . . 123 THR HN . 51004 1 192 . 1 . 1 124 124 THR N N 15 115.9660 0.01 . 1 . . . . . 123 THR N . 51004 1 193 . 1 . 1 126 126 PHE H H 1 9.0136 0.01 . 1 . . . . . 125 PHE HN . 51004 1 194 . 1 . 1 126 126 PHE N N 15 124.8905 0.01 . 1 . . . . . 125 PHE N . 51004 1 195 . 1 . 1 128 128 ASP H H 1 8.0271 0.01 . 1 . . . . . 127 ASP HN . 51004 1 196 . 1 . 1 128 128 ASP N N 15 118.1940 0.01 . 1 . . . . . 127 ASP N . 51004 1 197 . 1 . 1 129 129 TYR H H 1 7.2752 0.01 . 1 . . . . . 128 TYR HN . 51004 1 198 . 1 . 1 129 129 TYR N N 15 118.3927 0.01 . 1 . . . . . 128 TYR N . 51004 1 199 . 1 . 1 130 130 GLU H H 1 8.8764 0.01 . 1 . . . . . 129 GLU HN . 51004 1 200 . 1 . 1 130 130 GLU N N 15 123.9008 0.01 . 1 . . . . . 129 GLU N . 51004 1 201 . 1 . 1 132 132 ASP H H 1 8.8782 0.01 . 1 . . . . . 131 ASP HN . 51004 1 202 . 1 . 1 132 132 ASP N N 15 114.5771 0.01 . 1 . . . . . 131 ASP N . 51004 1 203 . 1 . 1 133 133 ASP H H 1 8.0768 0.01 . 1 . . . . . 132 ASP HN . 51004 1 204 . 1 . 1 133 133 ASP N N 15 117.9355 0.01 . 1 . . . . . 132 ASP N . 51004 1 205 . 1 . 1 134 134 TRP H H 1 7.6579 0.01 . 1 . . . . . 133 TRP HN . 51004 1 206 . 1 . 1 134 134 TRP N N 15 119.6240 0.01 . 1 . . . . . 133 TRP N . 51004 1 207 . 1 . 1 135 135 GLU H H 1 9.4532 0.01 . 1 . . . . . 134 GLU HN . 51004 1 208 . 1 . 1 135 135 GLU N N 15 123.0259 0.01 . 1 . . . . . 134 GLU N . 51004 1 209 . 1 . 1 136 136 SER H H 1 9.0019 0.01 . 1 . . . . . 135 SER HN . 51004 1 210 . 1 . 1 136 136 SER N N 15 121.5944 0.01 . 1 . . . . . 135 SER N . 51004 1 211 . 1 . 1 137 137 VAL H H 1 8.9613 0.01 . 1 . . . . . 136 VAL HN . 51004 1 212 . 1 . 1 137 137 VAL N N 15 122.0457 0.01 . 1 . . . . . 136 VAL N . 51004 1 213 . 1 . 1 138 138 PHE H H 1 7.8557 0.01 . 1 . . . . . 137 PHE HN . 51004 1 214 . 1 . 1 138 138 PHE N N 15 123.5651 0.01 . 1 . . . . . 137 PHE N . 51004 1 215 . 1 . 1 139 139 SER H H 1 7.5312 0.01 . 1 . . . . . 138 SER HN . 51004 1 216 . 1 . 1 139 139 SER N N 15 119.7035 0.01 . 1 . . . . . 138 SER N . 51004 1 217 . 1 . 1 140 140 GLU H H 1 8.6822 0.01 . 1 . . . . . 139 GLU HN . 51004 1 218 . 1 . 1 140 140 GLU N N 15 125.8197 0.01 . 1 . . . . . 139 GLU N . 51004 1 219 . 1 . 1 141 141 PHE H H 1 8.5786 0.01 . 1 . . . . . 140 PHE HN . 51004 1 220 . 1 . 1 141 141 PHE N N 15 128.8335 0.01 . 1 . . . . . 140 PHE N . 51004 1 221 . 1 . 1 142 142 HIS H H 1 7.9941 0.01 . 1 . . . . . 141 HIS HN . 51004 1 222 . 1 . 1 142 142 HIS N N 15 123.7380 0.01 . 1 . . . . . 141 HIS N . 51004 1 223 . 1 . 1 143 143 ASP H H 1 7.9810 0.01 . 1 . . . . . 142 ASP HN . 51004 1 224 . 1 . 1 143 143 ASP N N 15 120.4672 0.01 . 1 . . . . . 142 ASP N . 51004 1 225 . 1 . 1 144 144 ALA H H 1 8.0573 0.01 . 1 . . . . . 143 ALA HN . 51004 1 226 . 1 . 1 144 144 ALA N N 15 122.7093 0.01 . 1 . . . . . 143 ALA N . 51004 1 227 . 1 . 1 145 145 ASP H H 1 9.0071 0.01 . 1 . . . . . 144 ASP HN . 51004 1 228 . 1 . 1 145 145 ASP N N 15 121.1792 0.01 . 1 . . . . . 144 ASP N . 51004 1 229 . 1 . 1 146 146 ALA H H 1 8.1100 0.01 . 1 . . . . . 145 ALA HN . 51004 1 230 . 1 . 1 146 146 ALA N N 15 117.8800 0.01 . 1 . . . . . 145 ALA N . 51004 1 231 . 1 . 1 147 147 GLN H H 1 7.9101 0.01 . 1 . . . . . 146 GLN HN . 51004 1 232 . 1 . 1 147 147 GLN N N 15 112.9613 0.01 . 1 . . . . . 146 GLN N . 51004 1 233 . 1 . 1 148 148 ASN H H 1 8.1851 0.01 . 1 . . . . . 147 ASN HN . 51004 1 234 . 1 . 1 148 148 ASN N N 15 119.8463 0.01 . 1 . . . . . 147 ASN N . 51004 1 235 . 1 . 1 149 149 ALA H H 1 8.4735 0.01 . 1 . . . . . 148 ALA HN . 51004 1 236 . 1 . 1 149 149 ALA N N 15 122.7900 0.01 . 1 . . . . . 148 ALA N . 51004 1 237 . 1 . 1 150 150 HIS H H 1 6.8500 0.01 . 1 . . . . . 149 HIS HN . 51004 1 238 . 1 . 1 150 150 HIS N N 15 112.6400 0.01 . 1 . . . . . 149 HIS N . 51004 1 239 . 1 . 1 151 151 SER H H 1 8.6060 0.01 . 1 . . . . . 150 SER HN . 51004 1 240 . 1 . 1 151 151 SER N N 15 114.0040 0.01 . 1 . . . . . 150 SER N . 51004 1 241 . 1 . 1 152 152 TYR H H 1 7.5581 0.01 . 1 . . . . . 151 TYR HN . 51004 1 242 . 1 . 1 152 152 TYR N N 15 115.1442 0.01 . 1 . . . . . 151 TYR N . 51004 1 243 . 1 . 1 153 153 CYS H H 1 8.2421 0.01 . 1 . . . . . 152 CYS HN . 51004 1 244 . 1 . 1 153 153 CYS N N 15 118.9481 0.01 . 1 . . . . . 152 CYS N . 51004 1 245 . 1 . 1 154 154 PHE H H 1 8.3395 0.01 . 1 . . . . . 153 PHE HN . 51004 1 246 . 1 . 1 154 154 PHE N N 15 128.3446 0.01 . 1 . . . . . 153 PHE N . 51004 1 247 . 1 . 1 155 155 GLU H H 1 9.7843 0.01 . 1 . . . . . 154 GLU HN . 51004 1 248 . 1 . 1 155 155 GLU N N 15 124.3515 0.01 . 1 . . . . . 154 GLU N . 51004 1 249 . 1 . 1 156 156 ILE H H 1 8.6682 0.01 . 1 . . . . . 155 ILE HN . 51004 1 250 . 1 . 1 156 156 ILE N N 15 123.9999 0.01 . 1 . . . . . 155 ILE N . 51004 1 251 . 1 . 1 157 157 LEU H H 1 9.1753 0.01 . 1 . . . . . 156 LEU HN . 51004 1 252 . 1 . 1 157 157 LEU N N 15 126.0189 0.01 . 1 . . . . . 156 LEU N . 51004 1 253 . 1 . 1 158 158 GLU H H 1 9.2917 0.01 . 1 . . . . . 157 GLU HN . 51004 1 254 . 1 . 1 158 158 GLU N N 15 119.9370 0.01 . 1 . . . . . 157 GLU N . 51004 1 255 . 1 . 1 159 159 ARG H H 1 8.1379 0.01 . 1 . . . . . 158 ARG HN . 51004 1 256 . 1 . 1 159 159 ARG N N 15 127.1978 0.01 . 1 . . . . . 158 ARG N . 51004 1 257 . 1 . 1 160 160 ARG H H 1 7.9737 0.01 . 1 . . . . . 159 ARG HN . 51004 1 258 . 1 . 1 160 160 ARG N N 15 131.6434 0.01 . 1 . . . . . 159 ARG N . 51004 1 stop_ save_