data_1347 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1347 _Entry.Title ; NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 B. Birdsall . . . 1347 2 Saul Tendler . J.B. . 1347 3 J. Arnold . R.P. . 1347 4 J. Feeney . . . 1347 5 R. Griffin . J. . 1347 6 Mark Carr . D. . 1347 7 Janette Thomas . A. . 1347 8 G. Roberts . C.K. . 1347 9 M. Stevens . F.G. . 1347 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1347 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 64 1347 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 4 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1347 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1347 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1347 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1347 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1347 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Birdsall, B., Tendler, Saul J. B., Arnold, J.R.P., Feeney, J., Griffin, R. J., Carr, Mark D., Thomas, Janette A., Roberts, G.C.K., Stevens, M. F. G., "NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine," Biochemistry 29 (41), 9660-9667 (1990). ; _Citation.Title ; NMR Studies of Multiple Conformations in Complexes of Lactobacillus casei Dihydrofolate Reductase with Analogues of Pyrimethamine ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 41 _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 9660 _Citation.Page_last 9667 _Citation.Year 1990 _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 B. Birdsall . . . 1347 1 2 Saul Tendler . J.B. . 1347 1 3 J. Arnold . R.P. . 1347 1 4 J. Feeney . . . 1347 1 5 R. Griffin . J. . 1347 1 6 Mark Carr . D. . 1347 1 7 Janette Thomas . A. . 1347 1 8 G. Roberts . C.K. . 1347 1 9 M. Stevens . F.G. . 1347 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dihydrofolate_reductase _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dihydrofolate_reductase _Assembly.Entry_ID 1347 _Assembly.ID 1 _Assembly.Name 'dihydrofolate reductase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic . _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 'dihydrofolate reductase' 1 $dihydrofolate_reductase . . . . . . . . . 1347 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'dihydrofolate reductase' system 1347 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dihydrofolate_reductase _Entity.Sf_category entity _Entity.Sf_framecode dihydrofolate_reductase _Entity.Entry_ID 1347 _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 ; XXFLWXXXXXXXXXXXXHLX WHLXXXLHYFXXXTXXXXXX XXXXXYXXFXXXXLXXXXXX VLXHXXXYXXXXXXXXHXXX XXFXYXXXHXXXXXXIXXXX XIFXXFXXXVXXLXVTXLXX XFXXXXXMXXLXWXXFXKXX XXXXXXXXXXXXHXYXXW ; _Entity.Polymer_seq_one_letter_code ; XXFLWXXXXXXXXXXXXHLX WHLXXXLHYFXXXTXXXXXX XXXXXYXXFXXXXLXXXXXX VLXHXXXYXXXXXXXXHXXX XXFXYXXXHXXXXXXIXXXX XIFXXFXXXVXXLXVTXLXX XFXXXXXMXXLXWXXFXKXX XXXXXXXXXXXXHXYXXW ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 158 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 1.5.1.3 _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 2008-08-19 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'dihydrofolate reductase' common 1347 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 . X . 1347 1 2 . X . 1347 1 3 . PHE . 1347 1 4 . LEU . 1347 1 5 . TRP . 1347 1 6 . X . 1347 1 7 . X . 1347 1 8 . X . 1347 1 9 . X . 1347 1 10 . X . 1347 1 11 . X . 1347 1 12 . X . 1347 1 13 . X . 1347 1 14 . X . 1347 1 15 . X . 1347 1 16 . X . 1347 1 17 . X . 1347 1 18 . HIS . 1347 1 19 . LEU . 1347 1 20 . X . 1347 1 21 . TRP . 1347 1 22 . HIS . 1347 1 23 . LEU . 1347 1 24 . X . 1347 1 25 . X . 1347 1 26 . X . 1347 1 27 . LEU . 1347 1 28 . HIS . 1347 1 29 . TYR . 1347 1 30 . PHE . 1347 1 31 . X . 1347 1 32 . X . 1347 1 33 . X . 1347 1 34 . THR . 1347 1 35 . X . 1347 1 36 . X . 1347 1 37 . X . 1347 1 38 . X . 1347 1 39 . X . 1347 1 40 . X . 1347 1 41 . X . 1347 1 42 . X . 1347 1 43 . X . 1347 1 44 . X . 1347 1 45 . X . 1347 1 46 . TYR . 1347 1 47 . X . 1347 1 48 . X . 1347 1 49 . PHE . 1347 1 50 . X . 1347 1 51 . X . 1347 1 52 . X . 1347 1 53 . X . 1347 1 54 . LEU . 1347 1 55 . X . 1347 1 56 . X . 1347 1 57 . X . 1347 1 58 . X . 1347 1 59 . X . 1347 1 60 . X . 1347 1 61 . VAL . 1347 1 62 . LEU . 1347 1 63 . X . 1347 1 64 . HIS . 1347 1 65 . X . 1347 1 66 . X . 1347 1 67 . X . 1347 1 68 . TYR . 1347 1 69 . X . 1347 1 70 . X . 1347 1 71 . X . 1347 1 72 . X . 1347 1 73 . X . 1347 1 74 . X . 1347 1 75 . X . 1347 1 76 . X . 1347 1 77 . HIS . 1347 1 78 . X . 1347 1 79 . X . 1347 1 80 . X . 1347 1 81 . X . 1347 1 82 . X . 1347 1 83 . PHE . 1347 1 84 . X . 1347 1 85 . TYR . 1347 1 86 . X . 1347 1 87 . X . 1347 1 88 . X . 1347 1 89 . HIS . 1347 1 90 . X . 1347 1 91 . X . 1347 1 92 . X . 1347 1 93 . X . 1347 1 94 . X . 1347 1 95 . X . 1347 1 96 . ILE . 1347 1 97 . X . 1347 1 98 . X . 1347 1 99 . X . 1347 1 100 . X . 1347 1 101 . X . 1347 1 102 . ILE . 1347 1 103 . PHE . 1347 1 104 . X . 1347 1 105 . X . 1347 1 106 . PHE . 1347 1 107 . X . 1347 1 108 . X . 1347 1 109 . X . 1347 1 110 . VAL . 1347 1 111 . X . 1347 1 112 . X . 1347 1 113 . LEU . 1347 1 114 . X . 1347 1 115 . VAL . 1347 1 116 . THR . 1347 1 117 . X . 1347 1 118 . LEU . 1347 1 119 . X . 1347 1 120 . X . 1347 1 121 . X . 1347 1 122 . PHE . 1347 1 123 . X . 1347 1 124 . X . 1347 1 125 . X . 1347 1 126 . X . 1347 1 127 . X . 1347 1 128 . MET . 1347 1 129 . X . 1347 1 130 . X . 1347 1 131 . LEU . 1347 1 132 . X . 1347 1 133 . TRP . 1347 1 134 . X . 1347 1 135 . X . 1347 1 136 . PHE . 1347 1 137 . X . 1347 1 138 . LYS . 1347 1 139 . X . 1347 1 140 . X . 1347 1 141 . X . 1347 1 142 . X . 1347 1 143 . X . 1347 1 144 . X . 1347 1 145 . X . 1347 1 146 . X . 1347 1 147 . X . 1347 1 148 . X . 1347 1 149 . X . 1347 1 150 . X . 1347 1 151 . X . 1347 1 152 . X . 1347 1 153 . HIS . 1347 1 154 . X . 1347 1 155 . TYR . 1347 1 156 . X . 1347 1 157 . X . 1347 1 158 . TRP . 1347 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 . X 1 1 1347 1 . X 2 2 1347 1 . PHE 3 3 1347 1 . LEU 4 4 1347 1 . TRP 5 5 1347 1 . X 6 6 1347 1 . X 7 7 1347 1 . X 8 8 1347 1 . X 9 9 1347 1 . X 10 10 1347 1 . X 11 11 1347 1 . X 12 12 1347 1 . X 13 13 1347 1 . X 14 14 1347 1 . X 15 15 1347 1 . X 16 16 1347 1 . X 17 17 1347 1 . HIS 18 18 1347 1 . LEU 19 19 1347 1 . X 20 20 1347 1 . TRP 21 21 1347 1 . HIS 22 22 1347 1 . LEU 23 23 1347 1 . X 24 24 1347 1 . X 25 25 1347 1 . X 26 26 1347 1 . LEU 27 27 1347 1 . HIS 28 28 1347 1 . TYR 29 29 1347 1 . PHE 30 30 1347 1 . X 31 31 1347 1 . X 32 32 1347 1 . X 33 33 1347 1 . THR 34 34 1347 1 . X 35 35 1347 1 . X 36 36 1347 1 . X 37 37 1347 1 . X 38 38 1347 1 . X 39 39 1347 1 . X 40 40 1347 1 . X 41 41 1347 1 . X 42 42 1347 1 . X 43 43 1347 1 . X 44 44 1347 1 . X 45 45 1347 1 . TYR 46 46 1347 1 . X 47 47 1347 1 . X 48 48 1347 1 . PHE 49 49 1347 1 . X 50 50 1347 1 . X 51 51 1347 1 . X 52 52 1347 1 . X 53 53 1347 1 . LEU 54 54 1347 1 . X 55 55 1347 1 . X 56 56 1347 1 . X 57 57 1347 1 . X 58 58 1347 1 . X 59 59 1347 1 . X 60 60 1347 1 . VAL 61 61 1347 1 . LEU 62 62 1347 1 . X 63 63 1347 1 . HIS 64 64 1347 1 . X 65 65 1347 1 . X 66 66 1347 1 . X 67 67 1347 1 . TYR 68 68 1347 1 . X 69 69 1347 1 . X 70 70 1347 1 . X 71 71 1347 1 . X 72 72 1347 1 . X 73 73 1347 1 . X 74 74 1347 1 . X 75 75 1347 1 . X 76 76 1347 1 . HIS 77 77 1347 1 . X 78 78 1347 1 . X 79 79 1347 1 . X 80 80 1347 1 . X 81 81 1347 1 . X 82 82 1347 1 . PHE 83 83 1347 1 . X 84 84 1347 1 . TYR 85 85 1347 1 . X 86 86 1347 1 . X 87 87 1347 1 . X 88 88 1347 1 . HIS 89 89 1347 1 . X 90 90 1347 1 . X 91 91 1347 1 . X 92 92 1347 1 . X 93 93 1347 1 . X 94 94 1347 1 . X 95 95 1347 1 . ILE 96 96 1347 1 . X 97 97 1347 1 . X 98 98 1347 1 . X 99 99 1347 1 . X 100 100 1347 1 . X 101 101 1347 1 . ILE 102 102 1347 1 . PHE 103 103 1347 1 . X 104 104 1347 1 . X 105 105 1347 1 . PHE 106 106 1347 1 . X 107 107 1347 1 . X 108 108 1347 1 . X 109 109 1347 1 . VAL 110 110 1347 1 . X 111 111 1347 1 . X 112 112 1347 1 . LEU 113 113 1347 1 . X 114 114 1347 1 . VAL 115 115 1347 1 . THR 116 116 1347 1 . X 117 117 1347 1 . LEU 118 118 1347 1 . X 119 119 1347 1 . X 120 120 1347 1 . X 121 121 1347 1 . PHE 122 122 1347 1 . X 123 123 1347 1 . X 124 124 1347 1 . X 125 125 1347 1 . X 126 126 1347 1 . X 127 127 1347 1 . MET 128 128 1347 1 . X 129 129 1347 1 . X 130 130 1347 1 . LEU 131 131 1347 1 . X 132 132 1347 1 . TRP 133 133 1347 1 . X 134 134 1347 1 . X 135 135 1347 1 . PHE 136 136 1347 1 . X 137 137 1347 1 . LYS 138 138 1347 1 . X 139 139 1347 1 . X 140 140 1347 1 . X 141 141 1347 1 . X 142 142 1347 1 . X 143 143 1347 1 . X 144 144 1347 1 . X 145 145 1347 1 . X 146 146 1347 1 . X 147 147 1347 1 . X 148 148 1347 1 . X 149 149 1347 1 . X 150 150 1347 1 . X 151 151 1347 1 . X 152 152 1347 1 . HIS 153 153 1347 1 . X 154 154 1347 1 . TYR 155 155 1347 1 . X 156 156 1347 1 . X 157 157 1347 1 . TRP 158 158 1347 1 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 1347 _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 $dihydrofolate_reductase . 1582 organism . 'Lactobacillus casei' . . . Bacteria . Lactobacillus casei . . . . . . . . . . . . . . . . . . . . . 1347 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 1347 _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 $dihydrofolate_reductase . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1347 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1347 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1347 _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 . na 1347 1 temperature 308 . K 1347 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1347 _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 1347 _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 'spectrometer information not available' . . 1347 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 1347 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1347 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1347 _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 . p-dioxane . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1347 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1347 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1347 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 3 3 PHE HD1 H 1 3.03 . . 1 . . . . . . . . 1347 1 2 . 1 1 3 3 PHE HD2 H 1 3.03 . . 1 . . . . . . . . 1347 1 3 . 1 1 3 3 PHE HE1 H 1 3.29 . . 1 . . . . . . . . 1347 1 4 . 1 1 3 3 PHE HE2 H 1 3.29 . . 1 . . . . . . . . 1347 1 5 . 1 1 3 3 PHE HZ H 1 3.71 . . 1 . . . . . . . . 1347 1 6 . 1 1 5 5 TRP HE3 H 1 3.46 . . 1 . . . . . . . . 1347 1 7 . 1 1 5 5 TRP HZ2 H 1 2.64 . . 1 . . . . . . . . 1347 1 8 . 1 1 5 5 TRP HZ3 H 1 2.97 . . 1 . . . . . . . . 1347 1 9 . 1 1 5 5 TRP HH2 H 1 2.88 . . 1 . . . . . . . . 1347 1 10 . 1 1 21 21 TRP HE3 H 1 2.33 . . 1 . . . . . . . . 1347 1 11 . 1 1 21 21 TRP HZ2 H 1 3.18 . . 1 . . . . . . . . 1347 1 12 . 1 1 21 21 TRP HZ3 H 1 2.83 . . 1 . . . . . . . . 1347 1 13 . 1 1 21 21 TRP HH2 H 1 3.66 . . 1 . . . . . . . . 1347 1 14 . 1 1 29 29 TYR HD1 H 1 3.14 . . 1 . . . . . . . . 1347 1 15 . 1 1 29 29 TYR HD2 H 1 3.14 . . 1 . . . . . . . . 1347 1 16 . 1 1 29 29 TYR HE1 H 1 3.03 . . 1 . . . . . . . . 1347 1 17 . 1 1 29 29 TYR HE2 H 1 3.03 . . 1 . . . . . . . . 1347 1 18 . 1 1 30 30 PHE HD1 H 1 3.15 . . 1 . . . . . . . . 1347 1 19 . 1 1 30 30 PHE HD2 H 1 3.15 . . 1 . . . . . . . . 1347 1 20 . 1 1 30 30 PHE HE1 H 1 3.31 . . 1 . . . . . . . . 1347 1 21 . 1 1 30 30 PHE HE2 H 1 3.31 . . 1 . . . . . . . . 1347 1 22 . 1 1 30 30 PHE HZ H 1 3.44 . . 1 . . . . . . . . 1347 1 23 . 1 1 46 46 TYR HD1 H 1 3.25 . . 1 . . . . . . . . 1347 1 24 . 1 1 46 46 TYR HD2 H 1 3.25 . . 1 . . . . . . . . 1347 1 25 . 1 1 49 49 PHE HD1 H 1 3.46 . . 1 . . . . . . . . 1347 1 26 . 1 1 49 49 PHE HD2 H 1 3.46 . . 1 . . . . . . . . 1347 1 27 . 1 1 49 49 PHE HZ H 1 3.62 . . 1 . . . . . . . . 1347 1 28 . 1 1 68 68 TYR HD1 H 1 3.15 . . 1 . . . . . . . . 1347 1 29 . 1 1 68 68 TYR HD2 H 1 3.15 . . 1 . . . . . . . . 1347 1 30 . 1 1 68 68 TYR HE1 H 1 2.92 . . 1 . . . . . . . . 1347 1 31 . 1 1 68 68 TYR HE2 H 1 2.92 . . 1 . . . . . . . . 1347 1 32 . 1 1 85 85 TYR HD1 H 1 3.23 . . 1 . . . . . . . . 1347 1 33 . 1 1 85 85 TYR HD2 H 1 3.23 . . 1 . . . . . . . . 1347 1 34 . 1 1 85 85 TYR HE1 H 1 2.8 . . 1 . . . . . . . . 1347 1 35 . 1 1 85 85 TYR HE2 H 1 2.8 . . 1 . . . . . . . . 1347 1 36 . 1 1 103 103 PHE HD1 H 1 2.02 . . 1 . . . . . . . . 1347 1 37 . 1 1 103 103 PHE HD2 H 1 2.02 . . 1 . . . . . . . . 1347 1 38 . 1 1 103 103 PHE HE1 H 1 3.26 . . 1 . . . . . . . . 1347 1 39 . 1 1 103 103 PHE HE2 H 1 3.26 . . 1 . . . . . . . . 1347 1 40 . 1 1 103 103 PHE HZ H 1 3.56 . . 1 . . . . . . . . 1347 1 41 . 1 1 106 106 PHE HD1 H 1 3.85 . . 1 . . . . . . . . 1347 1 42 . 1 1 106 106 PHE HD2 H 1 3.85 . . 1 . . . . . . . . 1347 1 43 . 1 1 106 106 PHE HE1 H 1 3.03 . . 1 . . . . . . . . 1347 1 44 . 1 1 106 106 PHE HE2 H 1 3.03 . . 1 . . . . . . . . 1347 1 45 . 1 1 106 106 PHE HZ H 1 3.08 . . 1 . . . . . . . . 1347 1 46 . 1 1 122 122 PHE HD1 H 1 3.73 . . 1 . . . . . . . . 1347 1 47 . 1 1 122 122 PHE HD2 H 1 3.73 . . 1 . . . . . . . . 1347 1 48 . 1 1 122 122 PHE HE1 H 1 3.38 . . 1 . . . . . . . . 1347 1 49 . 1 1 122 122 PHE HE2 H 1 3.38 . . 1 . . . . . . . . 1347 1 50 . 1 1 122 122 PHE HZ H 1 3.22 . . 1 . . . . . . . . 1347 1 51 . 1 1 133 133 TRP HE3 H 1 1.91 . . 1 . . . . . . . . 1347 1 52 . 1 1 133 133 TRP HZ2 H 1 3.86 . . 1 . . . . . . . . 1347 1 53 . 1 1 133 133 TRP HZ3 H 1 .78 . . 1 . . . . . . . . 1347 1 54 . 1 1 133 133 TRP HH2 H 1 2.89 . . 1 . . . . . . . . 1347 1 55 . 1 1 136 136 PHE HD1 H 1 3.22 . . 1 . . . . . . . . 1347 1 56 . 1 1 136 136 PHE HD2 H 1 3.22 . . 1 . . . . . . . . 1347 1 57 . 1 1 136 136 PHE HE1 H 1 3.13 . . 1 . . . . . . . . 1347 1 58 . 1 1 136 136 PHE HE2 H 1 3.13 . . 1 . . . . . . . . 1347 1 59 . 1 1 155 155 TYR HD1 H 1 2.79 . . 1 . . . . . . . . 1347 1 60 . 1 1 155 155 TYR HD2 H 1 2.79 . . 1 . . . . . . . . 1347 1 61 . 1 1 155 155 TYR HE1 H 1 2.96 . . 1 . . . . . . . . 1347 1 62 . 1 1 155 155 TYR HE2 H 1 2.96 . . 1 . . . . . . . . 1347 1 63 . 1 1 158 158 TRP HZ2 H 1 3.5 . . 1 . . . . . . . . 1347 1 64 . 1 1 158 158 TRP HH2 H 1 3.43 . . 1 . . . . . . . . 1347 1 stop_ save_