data_7200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7200 _Entry.Title ; 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-06-28 _Entry.Accession_date 2006-06-28 _Entry.Last_release_date 2008-11-11 _Entry.Original_release_date 2008-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 W. Morgan . D. . 7200 2 B. Birdsall . . . 7200 3 P. Nieto . M. . 7200 4 A. Gargaro . R. . 7200 5 J. Feeney . . . 7200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 151 7200 '1H chemical shifts' 151 7200 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2008-11-11 2006-06-28 original author . 7200 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7200 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10026296 _Citation.Full_citation . _Citation.Title ; 1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 38 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 2127 _Citation.Page_last 2134 _Citation.Year 1999 _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.Entry_ID _Citation_author.Citation_ID 1 W. Morgan . D. . 7200 1 2 B. Birdsall . . . 7200 1 3 P. Nieto . M. . 7200 1 4 A. Gargaro . R. . 7200 1 5 J. Feeney . . . 7200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7200 _Assembly.ID 1 _Assembly.Name 'DHFR-TMP complex' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _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 'dihydrofolate reductase' 1 $DHFR . . yes native no yes . . . 7200 1 2 TRIMETHOPRIM 2 $TOP . . no native no yes . . . 7200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DHFR _Entity.Sf_category entity _Entity.Sf_framecode DHFR _Entity.Entry_ID 7200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'dihydrofolate reductase' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; _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 TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _Entity.Number_of_monomers 162 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17125 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 2 no BMRB 17310 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 3 no BMRB 17311 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 4 no BMRB 3524 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 5 no BMRB 3525 . "dihydrofolate reductase" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 6 no BMRB 4262 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 7 no BMRB 5396 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 8 no BMRB 7196 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 9 no BMRB 7197 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 10 no BMRB 7198 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 11 no BMRB 7199 . DHFR . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 12 no PDB 1AO8 . "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 13 no PDB 1BZF . "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 14 no PDB 1DIS . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 15 no PDB 1DIU . "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 16 no PDB 1LUD . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 17 no PDB 2HM9 . "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 18 no PDB 2HQP . "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 19 no PDB 2L28 . "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 20 no PDB 2LF1 . "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" . . . . . 100.00 162 100.00 100.00 1.44e-114 . . . . 7200 1 21 no PDB 3DFR . "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " . . . . . 100.00 162 98.15 99.38 1.55e-112 . . . . 7200 1 22 no DBJ BAI41869 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7200 1 23 no EMBL CAR87293 . "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7200 1 24 no EMBL CAR90253 . "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 25 no GB AAA25237 . "dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 26 no GB AER64174 . "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 27 no GB AGP71178 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7200 1 28 no GB AGP74091 . "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 29 no GB EDY98474 . "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7200 1 30 no PRF 0309272A . reductase,dihydrofolate . . . . . 100.00 162 98.77 99.38 7.87e-113 . . . . 7200 1 31 no PRF 1107232A . reductase,dihydrofolate . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 32 no REF WP_005686414 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.77 99.38 2.53e-113 . . . . 7200 1 33 no REF WP_005689288 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 34 no REF WP_014569635 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7200 1 35 no REF WP_033573062 . "dihydrofolate reductase [Lactobacillus rhamnosus]" . . . . . 100.00 163 98.15 99.38 6.98e-113 . . . . 7200 1 36 no REF YP_003171144 . "dihydrofolate reductase [Lactobacillus rhamnosus GG]" . . . . . 100.00 163 98.15 99.38 6.69e-113 . . . . 7200 1 37 no SP P00381 . "RecName: Full=Dihydrofolate reductase [Lactobacillus casei]" . . . . . 100.00 163 100.00 100.00 9.21e-115 . . . . 7200 1 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 THR . 7200 1 2 2 ALA . 7200 1 3 3 PHE . 7200 1 4 4 LEU . 7200 1 5 5 TRP . 7200 1 6 6 ALA . 7200 1 7 7 GLN . 7200 1 8 8 ASP . 7200 1 9 9 ARG . 7200 1 10 10 ASP . 7200 1 11 11 GLY . 7200 1 12 12 LEU . 7200 1 13 13 ILE . 7200 1 14 14 GLY . 7200 1 15 15 LYS . 7200 1 16 16 ASP . 7200 1 17 17 GLY . 7200 1 18 18 HIS . 7200 1 19 19 LEU . 7200 1 20 20 PRO . 7200 1 21 21 TRP . 7200 1 22 22 HIS . 7200 1 23 23 LEU . 7200 1 24 24 PRO . 7200 1 25 25 ASP . 7200 1 26 26 ASP . 7200 1 27 27 LEU . 7200 1 28 28 HIS . 7200 1 29 29 TYR . 7200 1 30 30 PHE . 7200 1 31 31 ARG . 7200 1 32 32 ALA . 7200 1 33 33 GLN . 7200 1 34 34 THR . 7200 1 35 35 VAL . 7200 1 36 36 GLY . 7200 1 37 37 LYS . 7200 1 38 38 ILE . 7200 1 39 39 MET . 7200 1 40 40 VAL . 7200 1 41 41 VAL . 7200 1 42 42 GLY . 7200 1 43 43 ARG . 7200 1 44 44 ARG . 7200 1 45 45 THR . 7200 1 46 46 TYR . 7200 1 47 47 GLU . 7200 1 48 48 SER . 7200 1 49 49 PHE . 7200 1 50 50 PRO . 7200 1 51 51 LYS . 7200 1 52 52 ARG . 7200 1 53 53 PRO . 7200 1 54 54 LEU . 7200 1 55 55 PRO . 7200 1 56 56 GLU . 7200 1 57 57 ARG . 7200 1 58 58 THR . 7200 1 59 59 ASN . 7200 1 60 60 VAL . 7200 1 61 61 VAL . 7200 1 62 62 LEU . 7200 1 63 63 THR . 7200 1 64 64 HIS . 7200 1 65 65 GLN . 7200 1 66 66 GLU . 7200 1 67 67 ASP . 7200 1 68 68 TYR . 7200 1 69 69 GLN . 7200 1 70 70 ALA . 7200 1 71 71 GLN . 7200 1 72 72 GLY . 7200 1 73 73 ALA . 7200 1 74 74 VAL . 7200 1 75 75 VAL . 7200 1 76 76 VAL . 7200 1 77 77 HIS . 7200 1 78 78 ASP . 7200 1 79 79 VAL . 7200 1 80 80 ALA . 7200 1 81 81 ALA . 7200 1 82 82 VAL . 7200 1 83 83 PHE . 7200 1 84 84 ALA . 7200 1 85 85 TYR . 7200 1 86 86 ALA . 7200 1 87 87 LYS . 7200 1 88 88 GLN . 7200 1 89 89 HIS . 7200 1 90 90 PRO . 7200 1 91 91 ASP . 7200 1 92 92 GLN . 7200 1 93 93 GLU . 7200 1 94 94 LEU . 7200 1 95 95 VAL . 7200 1 96 96 ILE . 7200 1 97 97 ALA . 7200 1 98 98 GLY . 7200 1 99 99 GLY . 7200 1 100 100 ALA . 7200 1 101 101 GLN . 7200 1 102 102 ILE . 7200 1 103 103 PHE . 7200 1 104 104 THR . 7200 1 105 105 ALA . 7200 1 106 106 PHE . 7200 1 107 107 LYS . 7200 1 108 108 ASP . 7200 1 109 109 ASP . 7200 1 110 110 VAL . 7200 1 111 111 ASP . 7200 1 112 112 THR . 7200 1 113 113 LEU . 7200 1 114 114 LEU . 7200 1 115 115 VAL . 7200 1 116 116 THR . 7200 1 117 117 ARG . 7200 1 118 118 LEU . 7200 1 119 119 ALA . 7200 1 120 120 GLY . 7200 1 121 121 SER . 7200 1 122 122 PHE . 7200 1 123 123 GLU . 7200 1 124 124 GLY . 7200 1 125 125 ASP . 7200 1 126 126 THR . 7200 1 127 127 LYS . 7200 1 128 128 MET . 7200 1 129 129 ILE . 7200 1 130 130 PRO . 7200 1 131 131 LEU . 7200 1 132 132 ASN . 7200 1 133 133 TRP . 7200 1 134 134 ASP . 7200 1 135 135 ASP . 7200 1 136 136 PHE . 7200 1 137 137 THR . 7200 1 138 138 LYS . 7200 1 139 139 VAL . 7200 1 140 140 SER . 7200 1 141 141 SER . 7200 1 142 142 ARG . 7200 1 143 143 THR . 7200 1 144 144 VAL . 7200 1 145 145 GLU . 7200 1 146 146 ASP . 7200 1 147 147 THR . 7200 1 148 148 ASN . 7200 1 149 149 PRO . 7200 1 150 150 ALA . 7200 1 151 151 LEU . 7200 1 152 152 THR . 7200 1 153 153 HIS . 7200 1 154 154 THR . 7200 1 155 155 TYR . 7200 1 156 156 GLU . 7200 1 157 157 VAL . 7200 1 158 158 TRP . 7200 1 159 159 GLN . 7200 1 160 160 LYS . 7200 1 161 161 LYS . 7200 1 162 162 ALA . 7200 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 . THR 1 1 7200 1 . ALA 2 2 7200 1 . PHE 3 3 7200 1 . LEU 4 4 7200 1 . TRP 5 5 7200 1 . ALA 6 6 7200 1 . GLN 7 7 7200 1 . ASP 8 8 7200 1 . ARG 9 9 7200 1 . ASP 10 10 7200 1 . GLY 11 11 7200 1 . LEU 12 12 7200 1 . ILE 13 13 7200 1 . GLY 14 14 7200 1 . LYS 15 15 7200 1 . ASP 16 16 7200 1 . GLY 17 17 7200 1 . HIS 18 18 7200 1 . LEU 19 19 7200 1 . PRO 20 20 7200 1 . TRP 21 21 7200 1 . HIS 22 22 7200 1 . LEU 23 23 7200 1 . PRO 24 24 7200 1 . ASP 25 25 7200 1 . ASP 26 26 7200 1 . LEU 27 27 7200 1 . HIS 28 28 7200 1 . TYR 29 29 7200 1 . PHE 30 30 7200 1 . ARG 31 31 7200 1 . ALA 32 32 7200 1 . GLN 33 33 7200 1 . THR 34 34 7200 1 . VAL 35 35 7200 1 . GLY 36 36 7200 1 . LYS 37 37 7200 1 . ILE 38 38 7200 1 . MET 39 39 7200 1 . VAL 40 40 7200 1 . VAL 41 41 7200 1 . GLY 42 42 7200 1 . ARG 43 43 7200 1 . ARG 44 44 7200 1 . THR 45 45 7200 1 . TYR 46 46 7200 1 . GLU 47 47 7200 1 . SER 48 48 7200 1 . PHE 49 49 7200 1 . PRO 50 50 7200 1 . LYS 51 51 7200 1 . ARG 52 52 7200 1 . PRO 53 53 7200 1 . LEU 54 54 7200 1 . PRO 55 55 7200 1 . GLU 56 56 7200 1 . ARG 57 57 7200 1 . THR 58 58 7200 1 . ASN 59 59 7200 1 . VAL 60 60 7200 1 . VAL 61 61 7200 1 . LEU 62 62 7200 1 . THR 63 63 7200 1 . HIS 64 64 7200 1 . GLN 65 65 7200 1 . GLU 66 66 7200 1 . ASP 67 67 7200 1 . TYR 68 68 7200 1 . GLN 69 69 7200 1 . ALA 70 70 7200 1 . GLN 71 71 7200 1 . GLY 72 72 7200 1 . ALA 73 73 7200 1 . VAL 74 74 7200 1 . VAL 75 75 7200 1 . VAL 76 76 7200 1 . HIS 77 77 7200 1 . ASP 78 78 7200 1 . VAL 79 79 7200 1 . ALA 80 80 7200 1 . ALA 81 81 7200 1 . VAL 82 82 7200 1 . PHE 83 83 7200 1 . ALA 84 84 7200 1 . TYR 85 85 7200 1 . ALA 86 86 7200 1 . LYS 87 87 7200 1 . GLN 88 88 7200 1 . HIS 89 89 7200 1 . PRO 90 90 7200 1 . ASP 91 91 7200 1 . GLN 92 92 7200 1 . GLU 93 93 7200 1 . LEU 94 94 7200 1 . VAL 95 95 7200 1 . ILE 96 96 7200 1 . ALA 97 97 7200 1 . GLY 98 98 7200 1 . GLY 99 99 7200 1 . ALA 100 100 7200 1 . GLN 101 101 7200 1 . ILE 102 102 7200 1 . PHE 103 103 7200 1 . THR 104 104 7200 1 . ALA 105 105 7200 1 . PHE 106 106 7200 1 . LYS 107 107 7200 1 . ASP 108 108 7200 1 . ASP 109 109 7200 1 . VAL 110 110 7200 1 . ASP 111 111 7200 1 . THR 112 112 7200 1 . LEU 113 113 7200 1 . LEU 114 114 7200 1 . VAL 115 115 7200 1 . THR 116 116 7200 1 . ARG 117 117 7200 1 . LEU 118 118 7200 1 . ALA 119 119 7200 1 . GLY 120 120 7200 1 . SER 121 121 7200 1 . PHE 122 122 7200 1 . GLU 123 123 7200 1 . GLY 124 124 7200 1 . ASP 125 125 7200 1 . THR 126 126 7200 1 . LYS 127 127 7200 1 . MET 128 128 7200 1 . ILE 129 129 7200 1 . PRO 130 130 7200 1 . LEU 131 131 7200 1 . ASN 132 132 7200 1 . TRP 133 133 7200 1 . ASP 134 134 7200 1 . ASP 135 135 7200 1 . PHE 136 136 7200 1 . THR 137 137 7200 1 . LYS 138 138 7200 1 . VAL 139 139 7200 1 . SER 140 140 7200 1 . SER 141 141 7200 1 . ARG 142 142 7200 1 . THR 143 143 7200 1 . VAL 144 144 7200 1 . GLU 145 145 7200 1 . ASP 146 146 7200 1 . THR 147 147 7200 1 . ASN 148 148 7200 1 . PRO 149 149 7200 1 . ALA 150 150 7200 1 . LEU 151 151 7200 1 . THR 152 152 7200 1 . HIS 153 153 7200 1 . THR 154 154 7200 1 . TYR 155 155 7200 1 . GLU 156 156 7200 1 . VAL 157 157 7200 1 . TRP 158 158 7200 1 . GLN 159 159 7200 1 . LYS 160 160 7200 1 . LYS 161 161 7200 1 . ALA 162 162 7200 1 stop_ save_ save_TOP _Entity.Sf_category entity _Entity.Sf_framecode TOP _Entity.Entry_ID 7200 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name TOP _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID TOP _Entity.Nonpolymer_comp_label $chem_comp_TOP _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _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 . _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 . TOP . 7200 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 7200 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DHFR . 1582 organism no 'Lactobacillus casei' 'Lactobacillus casei' . . Eubacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 7200 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 7200 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DHFR . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 7200 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TOP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TOP _Chem_comp.Entry_ID 7200 _Chem_comp.ID TOP _Chem_comp.Provenance . _Chem_comp.Name TRIMETHOPRIM _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code TOP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code TOP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C14 H18 N4 O3' _Chem_comp.Formula_weight 290.318 _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 1DYR _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Sep 9 14:57:22 2011 ; _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 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES CACTVS 3.341 7200 TOP COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC SMILES_CANONICAL CACTVS 3.341 7200 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES 'OpenEye OEToolkits' 1.5.0 7200 TOP COc1cc(cc(c1OC)OC)Cc2cnc(nc2N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 7200 TOP IEDVJHCEMCRBQM-UHFFFAOYSA-N InChIKey InChI 1.03 7200 TOP InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) InChI InChI 1.03 7200 TOP n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2 SMILES ACDLabs 10.04 7200 TOP 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 5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine 'SYSTEMATIC NAME' ACDLabs 10.04 7200 TOP 5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 7200 TOP 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 C1 . C1 . . C . . N 0 . . . . yes no . . . . 16.577 . 4.023 . -5.254 . -1.424 -0.480 2.568 1 . 7200 TOP N2 . N2 . . N . . N 0 . . . . yes no . . . . 15.914 . 2.958 . -4.788 . -1.498 0.402 3.552 2 . 7200 TOP C3 . C3 . . C . . N 0 . . . . yes no . . . . 16.103 . 2.647 . -3.538 . -0.401 0.909 4.097 3 . 7200 TOP N4 . N4 . . N . . N 0 . . . . no no . . . . 15.422 . 1.596 . -2.999 . -0.520 1.829 5.123 4 . 7200 TOP N5 . N5 . . N . . N 0 . . . . yes no . . . . 16.873 . 3.282 . -2.623 . 0.806 0.557 3.683 5 . 7200 TOP C6 . C6 . . C . . N 0 . . . . yes no . . . . 17.514 . 4.358 . -3.090 . 0.954 -0.328 2.702 6 . 7200 TOP N7 . N7 . . N . . N 0 . . . . no no . . . . 18.277 . 5.090 . -2.249 . 2.218 -0.694 2.271 7 . 7200 TOP C8 . C8 . . C . . N 0 . . . . yes no . . . . 17.353 . 4.769 . -4.403 . -0.183 -0.875 2.105 8 . 7200 TOP C9 . C9 . . C . . N 0 . . . . no no . . . . 18.101 . 6.012 . -4.909 . -0.061 -1.877 0.987 9 . 7200 TOP C10 . C10 . . C . . N 0 . . . . yes no . . . . 17.980 . 6.391 . -6.387 . -0.038 -1.155 -0.334 10 . 7200 TOP C11 . C11 . . C . . N 0 . . . . yes no . . . . 19.128 . 6.284 . -7.163 . 1.166 -0.748 -0.877 11 . 7200 TOP C12 . C12 . . C . . N 0 . . . . yes no . . . . 19.110 . 6.637 . -8.517 . 1.192 -0.083 -2.093 12 . 7200 TOP O13 . O13 . . O . . N 0 . . . . no no . . . . 20.213 . 6.499 . -9.320 . 2.377 0.316 -2.626 13 . 7200 TOP C14 . C14 . . C . . N 0 . . . . no no . . . . 21.464 . 6.362 . -8.690 . 3.398 -0.088 -1.711 14 . 7200 TOP C15 . C15 . . C . . N 0 . . . . yes no . . . . 17.905 . 7.114 . -9.067 . 0.003 0.179 -2.764 15 . 7200 TOP O16 . O16 . . O . . N 0 . . . . no no . . . . 17.827 . 7.494 . -10.423 . 0.024 0.833 -3.958 16 . 7200 TOP C17 . C17 . . C . . N 0 . . . . no no . . . . 16.651 . 6.953 . -10.933 . -0.085 2.227 -3.667 17 . 7200 TOP C18 . C18 . . C . . N 0 . . . . yes no . . . . 16.760 . 7.254 . -8.290 . -1.204 -0.235 -2.218 18 . 7200 TOP O19 . O19 . . O . . N 0 . . . . no no . . . . 15.630 . 7.745 . -8.949 . -2.370 0.014 -2.873 19 . 7200 TOP C20 . C20 . . C . . N 0 . . . . no no . . . . 14.648 . 8.167 . -7.997 . -3.420 -0.521 -2.067 20 . 7200 TOP C21 . C21 . . C . . N 0 . . . . yes no . . . . 16.772 . 6.898 . -6.932 . -1.221 -0.900 -1.001 21 . 7200 TOP H1 . H1 . . H . . N 0 . . . . no no . . . . 16.485 . 4.281 . -6.322 . -2.324 -0.887 2.131 22 . 7200 TOP HN41 . HN41 . . H . . N 0 . . . . no no . . . . 15.570 . 1.352 . -2.019 . -1.399 2.095 5.436 23 . 7200 TOP HN42 . HN42 . . H . . N 0 . . . . no no . . . . 15.594 . 0.768 . -3.570 . 0.274 2.208 5.530 24 . 7200 TOP HN71 . HN71 . . H . . N 0 . . . . no no . . . . 18.766 . 5.911 . -2.605 . 3.004 -0.304 2.685 25 . 7200 TOP HN72 . HN72 . . H . . N 0 . . . . no no . . . . 18.956 . 4.473 . -1.803 . 2.318 -1.341 1.554 26 . 7200 TOP H91 . H91 . . H . . N 0 . . . . no no . . . . 17.806 . 6.888 . -4.286 . -0.912 -2.558 1.015 27 . 7200 TOP H92 . H92 . . H . . N 0 . . . . no no . . . . 19.180 . 5.914 . -4.648 . 0.861 -2.445 1.107 28 . 7200 TOP H11 . H11 . . H . . N 0 . . . . no no . . . . 20.059 . 5.916 . -6.701 . 2.089 -0.949 -0.353 29 . 7200 TOP H141 . H141 . . H . . N 0 . . . . no no . . . . 22.360 . 6.249 . -9.342 . 4.372 0.212 -2.098 30 . 7200 TOP H142 . H142 . . H . . N 0 . . . . no no . . . . 21.620 . 7.217 . -7.992 . 3.229 0.386 -0.745 31 . 7200 TOP H143 . H143 . . H . . N 0 . . . . no no . . . . 21.423 . 5.510 . -7.971 . 3.372 -1.171 -1.594 32 . 7200 TOP H171 . H171 . . H . . N 0 . . . . no no . . . . 16.589 . 7.253 . -12.005 . -0.073 2.795 -4.598 33 . 7200 TOP H172 . H172 . . H . . N 0 . . . . no no . . . . 16.575 . 5.850 . -10.782 . -1.020 2.416 -3.139 34 . 7200 TOP H173 . H173 . . H . . N 0 . . . . no no . . . . 15.747 . 7.239 . -10.346 . 0.752 2.536 -3.043 35 . 7200 TOP H201 . H201 . . H . . N 0 . . . . no no . . . . 13.746 . 8.558 . -8.522 . -4.379 -0.343 -2.554 36 . 7200 TOP H202 . H202 . . H . . N 0 . . . . no no . . . . 14.390 . 7.356 . -7.276 . -3.271 -1.593 -1.940 37 . 7200 TOP H203 . H203 . . H . . N 0 . . . . no no . . . . 15.061 . 8.906 . -7.271 . -3.413 -0.035 -1.091 38 . 7200 TOP H21 . H21 . . H . . N 0 . . . . no no . . . . 15.864 . 7.012 . -6.315 . -2.161 -1.220 -0.575 39 . 7200 TOP 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 C1 N2 yes N 1 . 7200 TOP 2 . SING C1 C8 yes N 2 . 7200 TOP 3 . SING C1 H1 no N 3 . 7200 TOP 4 . SING N2 C3 yes N 4 . 7200 TOP 5 . SING C3 N4 no N 5 . 7200 TOP 6 . DOUB C3 N5 yes N 6 . 7200 TOP 7 . SING N4 HN41 no N 7 . 7200 TOP 8 . SING N4 HN42 no N 8 . 7200 TOP 9 . SING N5 C6 yes N 9 . 7200 TOP 10 . SING C6 N7 no N 10 . 7200 TOP 11 . DOUB C6 C8 yes N 11 . 7200 TOP 12 . SING N7 HN71 no N 12 . 7200 TOP 13 . SING N7 HN72 no N 13 . 7200 TOP 14 . SING C8 C9 no N 14 . 7200 TOP 15 . SING C9 C10 no N 15 . 7200 TOP 16 . SING C9 H91 no N 16 . 7200 TOP 17 . SING C9 H92 no N 17 . 7200 TOP 18 . DOUB C10 C11 yes N 18 . 7200 TOP 19 . SING C10 C21 yes N 19 . 7200 TOP 20 . SING C11 C12 yes N 20 . 7200 TOP 21 . SING C11 H11 no N 21 . 7200 TOP 22 . SING C12 O13 no N 22 . 7200 TOP 23 . DOUB C12 C15 yes N 23 . 7200 TOP 24 . SING O13 C14 no N 24 . 7200 TOP 25 . SING C14 H141 no N 25 . 7200 TOP 26 . SING C14 H142 no N 26 . 7200 TOP 27 . SING C14 H143 no N 27 . 7200 TOP 28 . SING C15 O16 no N 28 . 7200 TOP 29 . SING C15 C18 yes N 29 . 7200 TOP 30 . SING O16 C17 no N 30 . 7200 TOP 31 . SING C17 H171 no N 31 . 7200 TOP 32 . SING C17 H172 no N 32 . 7200 TOP 33 . SING C17 H173 no N 33 . 7200 TOP 34 . SING C18 O19 no N 34 . 7200 TOP 35 . DOUB C18 C21 yes N 35 . 7200 TOP 36 . SING O19 C20 no N 36 . 7200 TOP 37 . SING C20 H201 no N 37 . 7200 TOP 38 . SING C20 H202 no N 38 . 7200 TOP 39 . SING C20 H203 no N 39 . 7200 TOP 40 . SING C21 H21 no N 40 . 7200 TOP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 7200 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'dihydrofolate reductase' [U-15N] . . 1 $DHFR . . 1 . . mM . . . . 7200 1 2 TRIMETHOPRIM . . . 2 . . . . . . mM . . . . 7200 1 3 'potassium phosphate' . . . . . . . 50 . . mM . . . . 7200 1 4 'potassium chloride' . . . . . . . 100 . . mM . . . . 7200 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7200 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 6.5 0 pH 7200 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 7200 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 7200 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 . . . 7200 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 7200 _Experiment_list.ID 1 _Experiment_list.Details 'experiment information not available' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 unknown no 1 $NMR_spec_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 7200 1 stop_ save_ save_NMR_spec_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt _NMR_spec_expt.Entry_ID 7200 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name unknown _NMR_spec_expt.Type unknown _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'experiment information not available' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7200 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7200 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7200 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.07 _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 $sample_1 isotropic 7200 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 ALA H H 1 8.79 0.02 . . . . . . 2 ALA H . 7200 1 2 . 1 1 2 2 ALA N N 15 131.70 0.07 . . . . . . 2 ALA N . 7200 1 3 . 1 1 3 3 PHE H H 1 8.89 0.02 . . . . . . 3 PHE H . 7200 1 4 . 1 1 3 3 PHE N N 15 120.40 0.07 . . . . . . 3 PHE N . 7200 1 5 . 1 1 4 4 LEU H H 1 8.84 0.02 . . . . . . 4 LEU H . 7200 1 6 . 1 1 4 4 LEU N N 15 125.30 0.07 . . . . . . 4 LEU N . 7200 1 7 . 1 1 5 5 TRP H H 1 9.28 0.02 . . . . . . 5 TRP H . 7200 1 8 . 1 1 5 5 TRP N N 15 127.10 0.07 . . . . . . 5 TRP N . 7200 1 9 . 1 1 6 6 ALA H H 1 8.62 0.02 . . . . . . 6 ALA H . 7200 1 10 . 1 1 6 6 ALA N N 15 121.90 0.07 . . . . . . 6 ALA N . 7200 1 11 . 1 1 7 7 GLN H H 1 9.03 0.02 . . . . . . 7 GLN H . 7200 1 12 . 1 1 7 7 GLN N N 15 114.50 0.07 . . . . . . 7 GLN N . 7200 1 13 . 1 1 8 8 ASP H H 1 8.40 0.02 . . . . . . 8 ASP H . 7200 1 14 . 1 1 8 8 ASP N N 15 120.00 0.07 . . . . . . 8 ASP N . 7200 1 15 . 1 1 9 9 ARG H H 1 7.69 0.02 . . . . . . 9 ARG H . 7200 1 16 . 1 1 9 9 ARG N N 15 115.20 0.07 . . . . . . 9 ARG N . 7200 1 17 . 1 1 10 10 ASP H H 1 8.40 0.02 . . . . . . 10 ASP H . 7200 1 18 . 1 1 10 10 ASP N N 15 118.70 0.07 . . . . . . 10 ASP N . 7200 1 19 . 1 1 11 11 GLY H H 1 7.95 0.02 . . . . . . 11 GLY H . 7200 1 20 . 1 1 11 11 GLY N N 15 107.10 0.07 . . . . . . 11 GLY N . 7200 1 21 . 1 1 12 12 LEU H H 1 9.08 0.02 . . . . . . 12 LEU H . 7200 1 22 . 1 1 12 12 LEU N N 15 125.00 0.07 . . . . . . 12 LEU N . 7200 1 23 . 1 1 13 13 ILE H H 1 8.97 0.02 . . . . . . 13 ILE H . 7200 1 24 . 1 1 13 13 ILE N N 15 112.00 0.07 . . . . . . 13 ILE N . 7200 1 25 . 1 1 14 14 GLY H H 1 7.49 0.02 . . . . . . 14 GLY H . 7200 1 26 . 1 1 14 14 GLY N N 15 106.10 0.07 . . . . . . 14 GLY N . 7200 1 27 . 1 1 15 15 LYS H H 1 8.62 0.02 . . . . . . 15 LYS H . 7200 1 28 . 1 1 15 15 LYS N N 15 122.60 0.07 . . . . . . 15 LYS N . 7200 1 29 . 1 1 16 16 ASP H H 1 10.34 0.02 . . . . . . 16 ASP H . 7200 1 30 . 1 1 16 16 ASP N N 15 130.50 0.07 . . . . . . 16 ASP N . 7200 1 31 . 1 1 17 17 GLY H H 1 9.10 0.02 . . . . . . 17 GLY H . 7200 1 32 . 1 1 17 17 GLY N N 15 104.70 0.07 . . . . . . 17 GLY N . 7200 1 33 . 1 1 18 18 HIS H H 1 7.83 0.02 . . . . . . 18 HIS H . 7200 1 34 . 1 1 18 18 HIS N N 15 117.00 0.07 . . . . . . 18 HIS N . 7200 1 35 . 1 1 19 19 LEU H H 1 8.92 0.02 . . . . . . 19 LEU H . 7200 1 36 . 1 1 19 19 LEU N N 15 121.75 0.07 . . . . . . 19 LEU N . 7200 1 37 . 1 1 21 21 TRP H H 1 5.64 0.02 . . . . . . 21 TRP H . 7200 1 38 . 1 1 21 21 TRP N N 15 111.10 0.07 . . . . . . 21 TRP N . 7200 1 39 . 1 1 22 22 HIS H H 1 8.67 0.02 . . . . . . 22 HIS H . 7200 1 40 . 1 1 22 22 HIS N N 15 119.90 0.07 . . . . . . 22 HIS N . 7200 1 41 . 1 1 23 23 LEU N N 15 125.80 0.07 . . . . . . 23 LEU N . 7200 1 42 . 1 1 25 25 ASP H H 1 8.76 0.02 . . . . . . 25 ASP H . 7200 1 43 . 1 1 26 26 ASP H H 1 6.98 0.02 . . . . . . 26 ASP H . 7200 1 44 . 1 1 26 26 ASP N N 15 116.90 0.07 . . . . . . 26 ASP N . 7200 1 45 . 1 1 27 27 LEU H H 1 7.48 0.02 . . . . . . 27 LEU H . 7200 1 46 . 1 1 27 27 LEU N N 15 119.40 0.07 . . . . . . 27 LEU N . 7200 1 47 . 1 1 28 28 HIS H H 1 8.24 0.02 . . . . . . 28 HIS H . 7200 1 48 . 1 1 28 28 HIS N N 15 120.80 0.07 . . . . . . 28 HIS N . 7200 1 49 . 1 1 29 29 TYR H H 1 8.19 0.02 . . . . . . 29 TYR H . 7200 1 50 . 1 1 29 29 TYR N N 15 124.90 0.07 . . . . . . 29 TYR N . 7200 1 51 . 1 1 30 30 PHE H H 1 9.38 0.02 . . . . . . 30 PHE H . 7200 1 52 . 1 1 30 30 PHE N N 15 119.80 0.07 . . . . . . 30 PHE N . 7200 1 53 . 1 1 31 31 ARG H H 1 7.83 0.02 . . . . . . 31 ARG H . 7200 1 54 . 1 1 31 31 ARG N N 15 120.40 0.07 . . . . . . 31 ARG N . 7200 1 55 . 1 1 32 32 ALA H H 1 7.85 0.02 . . . . . . 32 ALA H . 7200 1 56 . 1 1 32 32 ALA N N 15 121.50 0.07 . . . . . . 32 ALA N . 7200 1 57 . 1 1 33 33 GLN H H 1 7.93 0.02 . . . . . . 33 GLN H . 7200 1 58 . 1 1 33 33 GLN N N 15 112.10 0.07 . . . . . . 33 GLN N . 7200 1 59 . 1 1 34 34 THR H H 1 7.16 0.02 . . . . . . 34 THR H . 7200 1 60 . 1 1 34 34 THR N N 15 104.30 0.07 . . . . . . 34 THR N . 7200 1 61 . 1 1 35 35 VAL H H 1 7.59 0.02 . . . . . . 35 VAL H . 7200 1 62 . 1 1 35 35 VAL N N 15 121.20 0.07 . . . . . . 35 VAL N . 7200 1 63 . 1 1 36 36 GLY H H 1 9.23 0.02 . . . . . . 36 GLY H . 7200 1 64 . 1 1 36 36 GLY N N 15 112.10 0.07 . . . . . . 36 GLY N . 7200 1 65 . 1 1 37 37 LYS H H 1 7.74 0.02 . . . . . . 37 LYS H . 7200 1 66 . 1 1 37 37 LYS N N 15 119.70 0.07 . . . . . . 37 LYS N . 7200 1 67 . 1 1 38 38 ILE H H 1 8.39 0.02 . . . . . . 38 ILE H . 7200 1 68 . 1 1 38 38 ILE N N 15 119.00 0.07 . . . . . . 38 ILE N . 7200 1 69 . 1 1 39 39 MET H H 1 8.77 0.02 . . . . . . 39 MET H . 7200 1 70 . 1 1 39 39 MET N N 15 129.10 0.07 . . . . . . 39 MET N . 7200 1 71 . 1 1 40 40 VAL H H 1 9.05 0.02 . . . . . . 40 VAL H . 7200 1 72 . 1 1 40 40 VAL N N 15 128.50 0.07 . . . . . . 40 VAL N . 7200 1 73 . 1 1 41 41 VAL H H 1 9.11 0.02 . . . . . . 41 VAL H . 7200 1 74 . 1 1 41 41 VAL N N 15 120.20 0.07 . . . . . . 41 VAL N . 7200 1 75 . 1 1 42 42 GLY H H 1 8.21 0.02 . . . . . . 42 GLY H . 7200 1 76 . 1 1 42 42 GLY N N 15 106.20 0.07 . . . . . . 42 GLY N . 7200 1 77 . 1 1 43 43 ARG H H 1 8.57 0.02 . . . . . . 43 ARG H . 7200 1 78 . 1 1 43 43 ARG N N 15 118.80 0.07 . . . . . . 43 ARG N . 7200 1 79 . 1 1 44 44 ARG H H 1 8.19 0.02 . . . . . . 44 ARG H . 7200 1 80 . 1 1 44 44 ARG N N 15 116.90 0.07 . . . . . . 44 ARG N . 7200 1 81 . 1 1 45 45 THR H H 1 7.75 0.02 . . . . . . 45 THR H . 7200 1 82 . 1 1 45 45 THR N N 15 118.70 0.07 . . . . . . 45 THR N . 7200 1 83 . 1 1 46 46 TYR H H 1 8.02 0.02 . . . . . . 46 TYR H . 7200 1 84 . 1 1 46 46 TYR N N 15 120.90 0.07 . . . . . . 46 TYR N . 7200 1 85 . 1 1 47 47 GLU H H 1 8.05 0.02 . . . . . . 47 GLU H . 7200 1 86 . 1 1 47 47 GLU N N 15 111.60 0.07 . . . . . . 47 GLU N . 7200 1 87 . 1 1 48 48 SER H H 1 7.33 0.02 . . . . . . 48 SER H . 7200 1 88 . 1 1 48 48 SER N N 15 114.70 0.07 . . . . . . 48 SER N . 7200 1 89 . 1 1 49 49 PHE H H 1 7.08 0.02 . . . . . . 49 PHE H . 7200 1 90 . 1 1 49 49 PHE N N 15 121.80 0.07 . . . . . . 49 PHE N . 7200 1 91 . 1 1 51 51 LYS H H 1 7.18 0.02 . . . . . . 51 LYS H . 7200 1 92 . 1 1 51 51 LYS N N 15 115.60 0.07 . . . . . . 51 LYS N . 7200 1 93 . 1 1 52 52 ARG H H 1 8.11 0.02 . . . . . . 52 ARG H . 7200 1 94 . 1 1 52 52 ARG N N 15 119.30 0.07 . . . . . . 52 ARG N . 7200 1 95 . 1 1 54 54 LEU H H 1 9.44 0.02 . . . . . . 54 LEU H . 7200 1 96 . 1 1 54 54 LEU N N 15 121.70 0.07 . . . . . . 54 LEU N . 7200 1 97 . 1 1 56 56 GLU H H 1 9.14 0.02 . . . . . . 56 GLU H . 7200 1 98 . 1 1 56 56 GLU N N 15 113.80 0.07 . . . . . . 56 GLU N . 7200 1 99 . 1 1 57 57 ARG H H 1 7.71 0.02 . . . . . . 57 ARG H . 7200 1 100 . 1 1 57 57 ARG N N 15 112.20 0.07 . . . . . . 57 ARG N . 7200 1 101 . 1 1 58 58 THR H H 1 8.46 0.02 . . . . . . 58 THR H . 7200 1 102 . 1 1 58 58 THR N N 15 118.70 0.07 . . . . . . 58 THR N . 7200 1 103 . 1 1 59 59 ASN H H 1 9.65 0.02 . . . . . . 59 ASN H . 7200 1 104 . 1 1 59 59 ASN N N 15 127.10 0.07 . . . . . . 59 ASN N . 7200 1 105 . 1 1 60 60 VAL H H 1 9.17 0.02 . . . . . . 60 VAL H . 7200 1 106 . 1 1 60 60 VAL N N 15 125.80 0.07 . . . . . . 60 VAL N . 7200 1 107 . 1 1 61 61 VAL H H 1 8.68 0.02 . . . . . . 61 VAL H . 7200 1 108 . 1 1 61 61 VAL N N 15 126.60 0.07 . . . . . . 61 VAL N . 7200 1 109 . 1 1 62 62 LEU H H 1 8.10 0.02 . . . . . . 62 LEU H . 7200 1 110 . 1 1 62 62 LEU N N 15 128.40 0.07 . . . . . . 62 LEU N . 7200 1 111 . 1 1 63 63 THR H H 1 8.43 0.02 . . . . . . 63 THR H . 7200 1 112 . 1 1 63 63 THR N N 15 119.70 0.07 . . . . . . 63 THR N . 7200 1 113 . 1 1 65 65 GLN H H 1 8.33 0.02 . . . . . . 65 GLN H . 7200 1 114 . 1 1 65 65 GLN N N 15 122.10 0.07 . . . . . . 65 GLN N . 7200 1 115 . 1 1 66 66 GLU H H 1 8.70 0.02 . . . . . . 66 GLU H . 7200 1 116 . 1 1 66 66 GLU N N 15 127.20 0.07 . . . . . . 66 GLU N . 7200 1 117 . 1 1 67 67 ASP H H 1 8.39 0.02 . . . . . . 67 ASP H . 7200 1 118 . 1 1 67 67 ASP N N 15 116.00 0.07 . . . . . . 67 ASP N . 7200 1 119 . 1 1 68 68 TYR H H 1 7.16 0.02 . . . . . . 68 TYR H . 7200 1 120 . 1 1 68 68 TYR N N 15 121.10 0.07 . . . . . . 68 TYR N . 7200 1 121 . 1 1 69 69 GLN H H 1 7.56 0.02 . . . . . . 69 GLN H . 7200 1 122 . 1 1 69 69 GLN N N 15 126.00 0.07 . . . . . . 69 GLN N . 7200 1 123 . 1 1 70 70 ALA H H 1 8.25 0.02 . . . . . . 70 ALA H . 7200 1 124 . 1 1 70 70 ALA N N 15 126.20 0.07 . . . . . . 70 ALA N . 7200 1 125 . 1 1 71 71 GLN H H 1 8.52 0.02 . . . . . . 71 GLN H . 7200 1 126 . 1 1 71 71 GLN N N 15 123.40 0.07 . . . . . . 71 GLN N . 7200 1 127 . 1 1 72 72 GLY H H 1 8.92 0.02 . . . . . . 72 GLY H . 7200 1 128 . 1 1 72 72 GLY N N 15 113.20 0.07 . . . . . . 72 GLY N . 7200 1 129 . 1 1 73 73 ALA H H 1 7.91 0.02 . . . . . . 73 ALA H . 7200 1 130 . 1 1 73 73 ALA N N 15 122.70 0.07 . . . . . . 73 ALA N . 7200 1 131 . 1 1 74 74 VAL H H 1 8.73 0.02 . . . . . . 74 VAL H . 7200 1 132 . 1 1 74 74 VAL N N 15 123.00 0.07 . . . . . . 74 VAL N . 7200 1 133 . 1 1 75 75 VAL H H 1 8.39 0.02 . . . . . . 75 VAL H . 7200 1 134 . 1 1 75 75 VAL N N 15 127.50 0.07 . . . . . . 75 VAL N . 7200 1 135 . 1 1 76 76 VAL H H 1 8.73 0.02 . . . . . . 76 VAL H . 7200 1 136 . 1 1 76 76 VAL N N 15 120.00 0.07 . . . . . . 76 VAL N . 7200 1 137 . 1 1 77 77 HIS H H 1 8.75 0.02 . . . . . . 77 HIS H . 7200 1 138 . 1 1 77 77 HIS N N 15 113.70 0.07 . . . . . . 77 HIS N . 7200 1 139 . 1 1 78 78 ASP H H 1 7.33 0.02 . . . . . . 78 ASP H . 7200 1 140 . 1 1 78 78 ASP N N 15 114.70 0.07 . . . . . . 78 ASP N . 7200 1 141 . 1 1 79 79 VAL H H 1 8.29 0.02 . . . . . . 79 VAL H . 7200 1 142 . 1 1 79 79 VAL N N 15 118.80 0.07 . . . . . . 79 VAL N . 7200 1 143 . 1 1 80 80 ALA H H 1 8.36 0.02 . . . . . . 80 ALA H . 7200 1 144 . 1 1 80 80 ALA N N 15 123.10 0.07 . . . . . . 80 ALA N . 7200 1 145 . 1 1 81 81 ALA H H 1 8.22 0.02 . . . . . . 81 ALA H . 7200 1 146 . 1 1 81 81 ALA N N 15 120.20 0.07 . . . . . . 81 ALA N . 7200 1 147 . 1 1 82 82 VAL H H 1 7.68 0.02 . . . . . . 82 VAL H . 7200 1 148 . 1 1 82 82 VAL N N 15 119.70 0.07 . . . . . . 82 VAL N . 7200 1 149 . 1 1 83 83 PHE H H 1 7.88 0.02 . . . . . . 83 PHE H . 7200 1 150 . 1 1 83 83 PHE N N 15 117.70 0.07 . . . . . . 83 PHE N . 7200 1 151 . 1 1 84 84 ALA H H 1 8.64 0.02 . . . . . . 84 ALA H . 7200 1 152 . 1 1 84 84 ALA N N 15 122.30 0.07 . . . . . . 84 ALA N . 7200 1 153 . 1 1 85 85 TYR H H 1 7.82 0.02 . . . . . . 85 TYR H . 7200 1 154 . 1 1 85 85 TYR N N 15 120.00 0.07 . . . . . . 85 TYR N . 7200 1 155 . 1 1 86 86 ALA H H 1 8.86 0.02 . . . . . . 86 ALA H . 7200 1 156 . 1 1 86 86 ALA N N 15 122.60 0.07 . . . . . . 86 ALA N . 7200 1 157 . 1 1 87 87 LYS H H 1 8.20 0.02 . . . . . . 87 LYS H . 7200 1 158 . 1 1 87 87 LYS N N 15 117.70 0.07 . . . . . . 87 LYS N . 7200 1 159 . 1 1 88 88 GLN H H 1 7.25 0.02 . . . . . . 88 GLN H . 7200 1 160 . 1 1 88 88 GLN N N 15 114.50 0.07 . . . . . . 88 GLN N . 7200 1 161 . 1 1 89 89 HIS H H 1 7.51 0.02 . . . . . . 89 HIS H . 7200 1 162 . 1 1 89 89 HIS N N 15 117.40 0.07 . . . . . . 89 HIS N . 7200 1 163 . 1 1 91 91 ASP H H 1 8.84 0.02 . . . . . . 91 ASP H . 7200 1 164 . 1 1 91 91 ASP N N 15 116.60 0.07 . . . . . . 91 ASP N . 7200 1 165 . 1 1 92 92 GLN H H 1 7.82 0.02 . . . . . . 92 GLN H . 7200 1 166 . 1 1 92 92 GLN N N 15 119.10 0.07 . . . . . . 92 GLN N . 7200 1 167 . 1 1 93 93 GLU H H 1 8.31 0.02 . . . . . . 93 GLU H . 7200 1 168 . 1 1 93 93 GLU N N 15 122.00 0.07 . . . . . . 93 GLU N . 7200 1 169 . 1 1 94 94 LEU H H 1 8.49 0.02 . . . . . . 94 LEU H . 7200 1 170 . 1 1 94 94 LEU N N 15 123.40 0.07 . . . . . . 94 LEU N . 7200 1 171 . 1 1 95 95 VAL H H 1 9.45 0.02 . . . . . . 95 VAL H . 7200 1 172 . 1 1 95 95 VAL N N 15 126.50 0.07 . . . . . . 95 VAL N . 7200 1 173 . 1 1 96 96 ILE H H 1 9.69 0.02 . . . . . . 96 ILE H . 7200 1 174 . 1 1 96 96 ILE N N 15 127.60 0.07 . . . . . . 96 ILE N . 7200 1 175 . 1 1 97 97 ALA H H 1 9.25 0.02 . . . . . . 97 ALA H . 7200 1 176 . 1 1 97 97 ALA N N 15 128.20 0.07 . . . . . . 97 ALA N . 7200 1 177 . 1 1 98 98 GLY H H 1 5.94 0.02 . . . . . . 98 GLY H . 7200 1 178 . 1 1 98 98 GLY N N 15 103.00 0.07 . . . . . . 98 GLY N . 7200 1 179 . 1 1 99 99 GLY H H 1 7.86 0.02 . . . . . . 99 GLY H . 7200 1 180 . 1 1 99 99 GLY N N 15 107.90 0.07 . . . . . . 99 GLY N . 7200 1 181 . 1 1 100 100 ALA H H 1 8.93 0.02 . . . . . . 100 ALA H . 7200 1 182 . 1 1 100 100 ALA N N 15 124.00 0.07 . . . . . . 100 ALA N . 7200 1 183 . 1 1 101 101 GLN H H 1 8.86 0.02 . . . . . . 101 GLN H . 7200 1 184 . 1 1 101 101 GLN N N 15 115.30 0.07 . . . . . . 101 GLN N . 7200 1 185 . 1 1 102 102 ILE H H 1 7.21 0.02 . . . . . . 102 ILE H . 7200 1 186 . 1 1 102 102 ILE N N 15 121.30 0.07 . . . . . . 102 ILE N . 7200 1 187 . 1 1 103 103 PHE H H 1 7.69 0.02 . . . . . . 103 PHE H . 7200 1 188 . 1 1 103 103 PHE N N 15 117.80 0.07 . . . . . . 103 PHE N . 7200 1 189 . 1 1 104 104 THR H H 1 8.30 0.02 . . . . . . 104 THR H . 7200 1 190 . 1 1 104 104 THR N N 15 114.10 0.07 . . . . . . 104 THR N . 7200 1 191 . 1 1 105 105 ALA H H 1 7.23 0.02 . . . . . . 105 ALA H . 7200 1 192 . 1 1 105 105 ALA N N 15 122.10 0.07 . . . . . . 105 ALA N . 7200 1 193 . 1 1 106 106 PHE H H 1 7.43 0.02 . . . . . . 106 PHE H . 7200 1 194 . 1 1 106 106 PHE N N 15 112.30 0.07 . . . . . . 106 PHE N . 7200 1 195 . 1 1 107 107 LYS H H 1 7.54 0.02 . . . . . . 107 LYS H . 7200 1 196 . 1 1 107 107 LYS N N 15 120.20 0.07 . . . . . . 107 LYS N . 7200 1 197 . 1 1 108 108 ASP H H 1 8.61 0.02 . . . . . . 108 ASP H . 7200 1 198 . 1 1 108 108 ASP N N 15 118.00 0.07 . . . . . . 108 ASP N . 7200 1 199 . 1 1 109 109 ASP H H 1 7.91 0.02 . . . . . . 109 ASP H . 7200 1 200 . 1 1 109 109 ASP N N 15 118.10 0.07 . . . . . . 109 ASP N . 7200 1 201 . 1 1 110 110 VAL H H 1 7.01 0.02 . . . . . . 110 VAL H . 7200 1 202 . 1 1 110 110 VAL N N 15 117.10 0.07 . . . . . . 110 VAL N . 7200 1 203 . 1 1 111 111 ASP H H 1 8.53 0.02 . . . . . . 111 ASP H . 7200 1 204 . 1 1 111 111 ASP N N 15 121.40 0.07 . . . . . . 111 ASP N . 7200 1 205 . 1 1 112 112 THR H H 1 7.67 0.02 . . . . . . 112 THR H . 7200 1 206 . 1 1 112 112 THR N N 15 117.20 0.07 . . . . . . 112 THR N . 7200 1 207 . 1 1 113 113 LEU H H 1 9.56 0.02 . . . . . . 113 LEU H . 7200 1 208 . 1 1 113 113 LEU N N 15 125.10 0.07 . . . . . . 113 LEU N . 7200 1 209 . 1 1 114 114 LEU H H 1 9.39 0.02 . . . . . . 114 LEU H . 7200 1 210 . 1 1 114 114 LEU N N 15 125.90 0.07 . . . . . . 114 LEU N . 7200 1 211 . 1 1 115 115 VAL H H 1 7.98 0.02 . . . . . . 115 VAL H . 7200 1 212 . 1 1 115 115 VAL N N 15 121.60 0.07 . . . . . . 115 VAL N . 7200 1 213 . 1 1 116 116 THR H H 1 8.50 0.02 . . . . . . 116 THR H . 7200 1 214 . 1 1 116 116 THR N N 15 124.90 0.07 . . . . . . 116 THR N . 7200 1 215 . 1 1 117 117 ARG H H 1 9.16 0.02 . . . . . . 117 ARG H . 7200 1 216 . 1 1 117 117 ARG N N 15 127.00 0.07 . . . . . . 117 ARG N . 7200 1 217 . 1 1 118 118 LEU H H 1 9.10 0.02 . . . . . . 118 LEU H . 7200 1 218 . 1 1 118 118 LEU N N 15 130.00 0.07 . . . . . . 118 LEU N . 7200 1 219 . 1 1 119 119 ALA H H 1 8.34 0.02 . . . . . . 119 ALA H . 7200 1 220 . 1 1 119 119 ALA N N 15 120.50 0.07 . . . . . . 119 ALA N . 7200 1 221 . 1 1 120 120 GLY H H 1 8.10 0.02 . . . . . . 120 GLY H . 7200 1 222 . 1 1 120 120 GLY N N 15 103.30 0.07 . . . . . . 120 GLY N . 7200 1 223 . 1 1 121 121 SER H H 1 7.61 0.02 . . . . . . 121 SER H . 7200 1 224 . 1 1 121 121 SER N N 15 111.60 0.07 . . . . . . 121 SER N . 7200 1 225 . 1 1 122 122 PHE H H 1 9.70 0.02 . . . . . . 122 PHE H . 7200 1 226 . 1 1 122 122 PHE N N 15 126.30 0.07 . . . . . . 122 PHE N . 7200 1 227 . 1 1 123 123 GLU H H 1 8.24 0.02 . . . . . . 123 GLU H . 7200 1 228 . 1 1 123 123 GLU N N 15 119.20 0.07 . . . . . . 123 GLU N . 7200 1 229 . 1 1 124 124 GLY H H 1 8.22 0.02 . . . . . . 124 GLY H . 7200 1 230 . 1 1 124 124 GLY N N 15 108.00 0.07 . . . . . . 124 GLY N . 7200 1 231 . 1 1 125 125 ASP H H 1 8.57 0.02 . . . . . . 125 ASP H . 7200 1 232 . 1 1 125 125 ASP N N 15 115.30 0.07 . . . . . . 125 ASP N . 7200 1 233 . 1 1 126 126 THR H H 1 7.68 0.02 . . . . . . 126 THR H . 7200 1 234 . 1 1 126 126 THR N N 15 116.60 0.07 . . . . . . 126 THR N . 7200 1 235 . 1 1 127 127 LYS H H 1 8.76 0.02 . . . . . . 127 LYS H . 7200 1 236 . 1 1 127 127 LYS N N 15 127.80 0.07 . . . . . . 127 LYS N . 7200 1 237 . 1 1 128 128 MET H H 1 8.89 0.02 . . . . . . 128 MET H . 7200 1 238 . 1 1 128 128 MET N N 15 119.30 0.07 . . . . . . 128 MET N . 7200 1 239 . 1 1 129 129 ILE H H 1 7.14 0.02 . . . . . . 129 ILE H . 7200 1 240 . 1 1 129 129 ILE N N 15 117.30 0.07 . . . . . . 129 ILE N . 7200 1 241 . 1 1 131 131 LEU H H 1 7.47 0.02 . . . . . . 131 LEU H . 7200 1 242 . 1 1 131 131 LEU N N 15 121.90 0.07 . . . . . . 131 LEU N . 7200 1 243 . 1 1 132 132 ASN H H 1 8.81 0.02 . . . . . . 132 ASN H . 7200 1 244 . 1 1 132 132 ASN N N 15 118.90 0.07 . . . . . . 132 ASN N . 7200 1 245 . 1 1 133 133 TRP H H 1 7.76 0.02 . . . . . . 133 TRP H . 7200 1 246 . 1 1 133 133 TRP N N 15 123.60 0.07 . . . . . . 133 TRP N . 7200 1 247 . 1 1 134 134 ASP H H 1 8.26 0.02 . . . . . . 134 ASP H . 7200 1 248 . 1 1 134 134 ASP N N 15 115.20 0.07 . . . . . . 134 ASP N . 7200 1 249 . 1 1 135 135 ASP H H 1 8.00 0.02 . . . . . . 135 ASP H . 7200 1 250 . 1 1 135 135 ASP N N 15 117.50 0.07 . . . . . . 135 ASP N . 7200 1 251 . 1 1 136 136 PHE H H 1 8.32 0.02 . . . . . . 136 PHE H . 7200 1 252 . 1 1 136 136 PHE N N 15 118.40 0.07 . . . . . . 136 PHE N . 7200 1 253 . 1 1 137 137 THR H H 1 9.37 0.02 . . . . . . 137 THR H . 7200 1 254 . 1 1 137 137 THR N N 15 115.00 0.07 . . . . . . 137 THR N . 7200 1 255 . 1 1 138 138 LYS H H 1 8.56 0.02 . . . . . . 138 LYS H . 7200 1 256 . 1 1 138 138 LYS N N 15 131.10 0.07 . . . . . . 138 LYS N . 7200 1 257 . 1 1 139 139 VAL H H 1 9.11 0.02 . . . . . . 139 VAL H . 7200 1 258 . 1 1 139 139 VAL N N 15 125.80 0.07 . . . . . . 139 VAL N . 7200 1 259 . 1 1 140 140 SER H H 1 7.49 0.02 . . . . . . 140 SER H . 7200 1 260 . 1 1 140 140 SER N N 15 112.70 0.07 . . . . . . 140 SER N . 7200 1 261 . 1 1 141 141 SER H H 1 8.06 0.02 . . . . . . 141 SER H . 7200 1 262 . 1 1 141 141 SER N N 15 114.90 0.07 . . . . . . 141 SER N . 7200 1 263 . 1 1 142 142 ARG H H 1 8.50 0.02 . . . . . . 142 ARG H . 7200 1 264 . 1 1 142 142 ARG N N 15 125.60 0.07 . . . . . . 142 ARG N . 7200 1 265 . 1 1 143 143 THR H H 1 9.03 0.02 . . . . . . 143 THR H . 7200 1 266 . 1 1 143 143 THR N N 15 124.00 0.07 . . . . . . 143 THR N . 7200 1 267 . 1 1 144 144 VAL H H 1 9.07 0.02 . . . . . . 144 VAL H . 7200 1 268 . 1 1 144 144 VAL N N 15 130.10 0.07 . . . . . . 144 VAL N . 7200 1 269 . 1 1 145 145 GLU H H 1 8.50 0.02 . . . . . . 145 GLU H . 7200 1 270 . 1 1 145 145 GLU N N 15 126.80 0.07 . . . . . . 145 GLU N . 7200 1 271 . 1 1 146 146 ASP H H 1 8.17 0.02 . . . . . . 146 ASP H . 7200 1 272 . 1 1 146 146 ASP N N 15 126.20 0.07 . . . . . . 146 ASP N . 7200 1 273 . 1 1 147 147 THR H H 1 7.90 0.02 . . . . . . 147 THR H . 7200 1 274 . 1 1 147 147 THR N N 15 117.80 0.07 . . . . . . 147 THR N . 7200 1 275 . 1 1 148 148 ASN H H 1 9.82 0.02 . . . . . . 148 ASN H . 7200 1 276 . 1 1 148 148 ASN N N 15 122.10 0.07 . . . . . . 148 ASN N . 7200 1 277 . 1 1 150 150 ALA H H 1 7.69 0.02 . . . . . . 150 ALA H . 7200 1 278 . 1 1 150 150 ALA N N 15 119.00 0.07 . . . . . . 150 ALA N . 7200 1 279 . 1 1 151 151 LEU H H 1 8.11 0.02 . . . . . . 151 LEU H . 7200 1 280 . 1 1 151 151 LEU N N 15 112.20 0.07 . . . . . . 151 LEU N . 7200 1 281 . 1 1 152 152 THR H H 1 7.43 0.02 . . . . . . 152 THR H . 7200 1 282 . 1 1 152 152 THR N N 15 124.80 0.07 . . . . . . 152 THR N . 7200 1 283 . 1 1 153 153 HIS H H 1 8.54 0.02 . . . . . . 153 HIS H . 7200 1 284 . 1 1 153 153 HIS N N 15 119.90 0.07 . . . . . . 153 HIS N . 7200 1 285 . 1 1 154 154 THR H H 1 8.55 0.02 . . . . . . 154 THR H . 7200 1 286 . 1 1 154 154 THR N N 15 116.40 0.07 . . . . . . 154 THR N . 7200 1 287 . 1 1 155 155 TYR H H 1 9.05 0.02 . . . . . . 155 TYR H . 7200 1 288 . 1 1 155 155 TYR N N 15 125.00 0.07 . . . . . . 155 TYR N . 7200 1 289 . 1 1 156 156 GLU H H 1 9.59 0.02 . . . . . . 156 GLU H . 7200 1 290 . 1 1 156 156 GLU N N 15 123.60 0.07 . . . . . . 156 GLU N . 7200 1 291 . 1 1 157 157 VAL H H 1 8.04 0.02 . . . . . . 157 VAL H . 7200 1 292 . 1 1 157 157 VAL N N 15 122.70 0.07 . . . . . . 157 VAL N . 7200 1 293 . 1 1 158 158 TRP H H 1 9.91 0.02 . . . . . . 158 TRP H . 7200 1 294 . 1 1 158 158 TRP N N 15 127.30 0.07 . . . . . . 158 TRP N . 7200 1 295 . 1 1 159 159 GLN H H 1 9.51 0.02 . . . . . . 159 GLN H . 7200 1 296 . 1 1 159 159 GLN N N 15 120.20 0.07 . . . . . . 159 GLN N . 7200 1 297 . 1 1 160 160 LYS H H 1 8.77 0.02 . . . . . . 160 LYS H . 7200 1 298 . 1 1 160 160 LYS N N 15 126.90 0.07 . . . . . . 160 LYS N . 7200 1 299 . 1 1 161 161 LYS H H 1 8.53 0.02 . . . . . . 161 LYS H . 7200 1 300 . 1 1 161 161 LYS N N 15 126.70 0.07 . . . . . . 161 LYS N . 7200 1 301 . 1 1 162 162 ALA H H 1 7.88 0.02 . . . . . . 162 ALA H . 7200 1 302 . 1 1 162 162 ALA N N 15 130.80 0.07 . . . . . . 162 ALA N . 7200 1 stop_ save_