data_1516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1516 _Entry.Title ; Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state ; _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 Sybren Wijmenga . S. . 1516 2 Carlo 'van Mierlo' . P.M. . 1516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 91 1516 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' 1516 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1516 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1516 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Wijmenga, Sybren S., van Mierlo, Carlo P.M., "Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state," Eur. J. Biochem. 195, 807-822 (1991). ; _Citation.Title ; Three-dimensional correlated NMR study of Megasphaera elsdenii flavodoxin in the oxidized state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 195 _Citation.Journal_issue . _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 807 _Citation.Page_last 822 _Citation.Year 1991 _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 Sybren Wijmenga . S. . 1516 1 2 Carlo 'van Mierlo' . P.M. . 1516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_flavodoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_flavodoxin _Assembly.Entry_ID 1516 _Assembly.ID 1 _Assembly.Name flavodoxin _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 flavodoxin 1 $flavodoxin . . . . . . . . . 1516 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID flavodoxin system 1516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_flavodoxin _Entity.Sf_category entity _Entity.Sf_framecode flavodoxin _Entity.Entry_ID 1516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name flavodoxin _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 ; MVEIVYWSGTGNTEAMANEI EAAVKAAGADVESVRFEDTN VDDVASKDVILLGCPAMGSE ELEDSVVEPFFTDLAPKLKG KKVGLFGSYGWGSGEWMDAW KQRTEDTGATVIGTAIVNEM PDNAPECKELGEAAAKA ; _Entity.Polymer_seq_one_letter_code ; MVEIVYWSGTGNTEAMANEI EAAVKAAGADVESVRFEDTN VDDVASKDVILLGCPAMGSE ELEDSVVEPFFTDLAPKLKG KKVGLFGSYGWGSGEWMDAW KQRTEDTGATVIGTAIVNEM PDNAPECKELGEAAAKA ; _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 137 _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 . _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 2015-11-26 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 1379 . flavodoxin . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 2 no BMRB 376 . flavodoxin . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 3 no PDB 2FZ5 . "Solution Structure Of Two-electron Reduced Megasphaera Elsdenii Flavodoxin" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 4 no EMBL CCC72557 . "flavodoxin [Megasphaera elsdenii DSM 20460]" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 5 no EMBL CDF04735 . "flavodoxin [Megasphaera elsdenii CAG:570]" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 6 no GB ALG41429 . "flavodoxin [Megasphaera elsdenii 14-14]" . . . . . 100.00 137 97.81 97.81 1.46e-89 . . . . 1516 1 7 no GB EPP17810 . "flavodoxin [Megasphaera sp. BL7]" . . . . . 100.00 137 98.54 98.54 4.03e-90 . . . . 1516 1 8 no GB EPP18060 . "flavodoxin [Megasphaera sp. NM10]" . . . . . 100.00 137 98.54 98.54 4.03e-90 . . . . 1516 1 9 no GB KGI90126 . "flavodoxin [Megasphaera elsdenii]" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 10 no REF WP_014015302 . "flavodoxin [Megasphaera elsdenii]" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 11 no REF WP_020310631 . "MULTISPECIES: flavodoxin [Megasphaera]" . . . . . 100.00 137 98.54 98.54 4.03e-90 . . . . 1516 1 12 no REF WP_054335971 . "flavodoxin [Megasphaera elsdenii]" . . . . . 100.00 137 97.81 97.81 1.46e-89 . . . . 1516 1 13 no SP P00321 . "RecName: Full=Flavodoxin" . . . . . 100.00 137 100.00 100.00 7.72e-92 . . . . 1516 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID flavodoxin common 1516 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 . MET . 1516 1 2 . VAL . 1516 1 3 . GLU . 1516 1 4 . ILE . 1516 1 5 . VAL . 1516 1 6 . TYR . 1516 1 7 . TRP . 1516 1 8 . SER . 1516 1 9 . GLY . 1516 1 10 . THR . 1516 1 11 . GLY . 1516 1 12 . ASN . 1516 1 13 . THR . 1516 1 14 . GLU . 1516 1 15 . ALA . 1516 1 16 . MET . 1516 1 17 . ALA . 1516 1 18 . ASN . 1516 1 19 . GLU . 1516 1 20 . ILE . 1516 1 21 . GLU . 1516 1 22 . ALA . 1516 1 23 . ALA . 1516 1 24 . VAL . 1516 1 25 . LYS . 1516 1 26 . ALA . 1516 1 27 . ALA . 1516 1 28 . GLY . 1516 1 29 . ALA . 1516 1 30 . ASP . 1516 1 31 . VAL . 1516 1 32 . GLU . 1516 1 33 . SER . 1516 1 34 . VAL . 1516 1 35 . ARG . 1516 1 36 . PHE . 1516 1 37 . GLU . 1516 1 38 . ASP . 1516 1 39 . THR . 1516 1 40 . ASN . 1516 1 41 . VAL . 1516 1 42 . ASP . 1516 1 43 . ASP . 1516 1 44 . VAL . 1516 1 45 . ALA . 1516 1 46 . SER . 1516 1 47 . LYS . 1516 1 48 . ASP . 1516 1 49 . VAL . 1516 1 50 . ILE . 1516 1 51 . LEU . 1516 1 52 . LEU . 1516 1 53 . GLY . 1516 1 54 . CYS . 1516 1 55 . PRO . 1516 1 56 . ALA . 1516 1 57 . MET . 1516 1 58 . GLY . 1516 1 59 . SER . 1516 1 60 . GLU . 1516 1 61 . GLU . 1516 1 62 . LEU . 1516 1 63 . GLU . 1516 1 64 . ASP . 1516 1 65 . SER . 1516 1 66 . VAL . 1516 1 67 . VAL . 1516 1 68 . GLU . 1516 1 69 . PRO . 1516 1 70 . PHE . 1516 1 71 . PHE . 1516 1 72 . THR . 1516 1 73 . ASP . 1516 1 74 . LEU . 1516 1 75 . ALA . 1516 1 76 . PRO . 1516 1 77 . LYS . 1516 1 78 . LEU . 1516 1 79 . LYS . 1516 1 80 . GLY . 1516 1 81 . LYS . 1516 1 82 . LYS . 1516 1 83 . VAL . 1516 1 84 . GLY . 1516 1 85 . LEU . 1516 1 86 . PHE . 1516 1 87 . GLY . 1516 1 88 . SER . 1516 1 89 . TYR . 1516 1 90 . GLY . 1516 1 91 . TRP . 1516 1 92 . GLY . 1516 1 93 . SER . 1516 1 94 . GLY . 1516 1 95 . GLU . 1516 1 96 . TRP . 1516 1 97 . MET . 1516 1 98 . ASP . 1516 1 99 . ALA . 1516 1 100 . TRP . 1516 1 101 . LYS . 1516 1 102 . GLN . 1516 1 103 . ARG . 1516 1 104 . THR . 1516 1 105 . GLU . 1516 1 106 . ASP . 1516 1 107 . THR . 1516 1 108 . GLY . 1516 1 109 . ALA . 1516 1 110 . THR . 1516 1 111 . VAL . 1516 1 112 . ILE . 1516 1 113 . GLY . 1516 1 114 . THR . 1516 1 115 . ALA . 1516 1 116 . ILE . 1516 1 117 . VAL . 1516 1 118 . ASN . 1516 1 119 . GLU . 1516 1 120 . MET . 1516 1 121 . PRO . 1516 1 122 . ASP . 1516 1 123 . ASN . 1516 1 124 . ALA . 1516 1 125 . PRO . 1516 1 126 . GLU . 1516 1 127 . CYS . 1516 1 128 . LYS . 1516 1 129 . GLU . 1516 1 130 . LEU . 1516 1 131 . GLY . 1516 1 132 . GLU . 1516 1 133 . ALA . 1516 1 134 . ALA . 1516 1 135 . ALA . 1516 1 136 . LYS . 1516 1 137 . ALA . 1516 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 1516 1 . VAL 2 2 1516 1 . GLU 3 3 1516 1 . ILE 4 4 1516 1 . VAL 5 5 1516 1 . TYR 6 6 1516 1 . TRP 7 7 1516 1 . SER 8 8 1516 1 . GLY 9 9 1516 1 . THR 10 10 1516 1 . GLY 11 11 1516 1 . ASN 12 12 1516 1 . THR 13 13 1516 1 . GLU 14 14 1516 1 . ALA 15 15 1516 1 . MET 16 16 1516 1 . ALA 17 17 1516 1 . ASN 18 18 1516 1 . GLU 19 19 1516 1 . ILE 20 20 1516 1 . GLU 21 21 1516 1 . ALA 22 22 1516 1 . ALA 23 23 1516 1 . VAL 24 24 1516 1 . LYS 25 25 1516 1 . ALA 26 26 1516 1 . ALA 27 27 1516 1 . GLY 28 28 1516 1 . ALA 29 29 1516 1 . ASP 30 30 1516 1 . VAL 31 31 1516 1 . GLU 32 32 1516 1 . SER 33 33 1516 1 . VAL 34 34 1516 1 . ARG 35 35 1516 1 . PHE 36 36 1516 1 . GLU 37 37 1516 1 . ASP 38 38 1516 1 . THR 39 39 1516 1 . ASN 40 40 1516 1 . VAL 41 41 1516 1 . ASP 42 42 1516 1 . ASP 43 43 1516 1 . VAL 44 44 1516 1 . ALA 45 45 1516 1 . SER 46 46 1516 1 . LYS 47 47 1516 1 . ASP 48 48 1516 1 . VAL 49 49 1516 1 . ILE 50 50 1516 1 . LEU 51 51 1516 1 . LEU 52 52 1516 1 . GLY 53 53 1516 1 . CYS 54 54 1516 1 . PRO 55 55 1516 1 . ALA 56 56 1516 1 . MET 57 57 1516 1 . GLY 58 58 1516 1 . SER 59 59 1516 1 . GLU 60 60 1516 1 . GLU 61 61 1516 1 . LEU 62 62 1516 1 . GLU 63 63 1516 1 . ASP 64 64 1516 1 . SER 65 65 1516 1 . VAL 66 66 1516 1 . VAL 67 67 1516 1 . GLU 68 68 1516 1 . PRO 69 69 1516 1 . PHE 70 70 1516 1 . PHE 71 71 1516 1 . THR 72 72 1516 1 . ASP 73 73 1516 1 . LEU 74 74 1516 1 . ALA 75 75 1516 1 . PRO 76 76 1516 1 . LYS 77 77 1516 1 . LEU 78 78 1516 1 . LYS 79 79 1516 1 . GLY 80 80 1516 1 . LYS 81 81 1516 1 . LYS 82 82 1516 1 . VAL 83 83 1516 1 . GLY 84 84 1516 1 . LEU 85 85 1516 1 . PHE 86 86 1516 1 . GLY 87 87 1516 1 . SER 88 88 1516 1 . TYR 89 89 1516 1 . GLY 90 90 1516 1 . TRP 91 91 1516 1 . GLY 92 92 1516 1 . SER 93 93 1516 1 . GLY 94 94 1516 1 . GLU 95 95 1516 1 . TRP 96 96 1516 1 . MET 97 97 1516 1 . ASP 98 98 1516 1 . ALA 99 99 1516 1 . TRP 100 100 1516 1 . LYS 101 101 1516 1 . GLN 102 102 1516 1 . ARG 103 103 1516 1 . THR 104 104 1516 1 . GLU 105 105 1516 1 . ASP 106 106 1516 1 . THR 107 107 1516 1 . GLY 108 108 1516 1 . ALA 109 109 1516 1 . THR 110 110 1516 1 . VAL 111 111 1516 1 . ILE 112 112 1516 1 . GLY 113 113 1516 1 . THR 114 114 1516 1 . ALA 115 115 1516 1 . ILE 116 116 1516 1 . VAL 117 117 1516 1 . ASN 118 118 1516 1 . GLU 119 119 1516 1 . MET 120 120 1516 1 . PRO 121 121 1516 1 . ASP 122 122 1516 1 . ASN 123 123 1516 1 . ALA 124 124 1516 1 . PRO 125 125 1516 1 . GLU 126 126 1516 1 . CYS 127 127 1516 1 . LYS 128 128 1516 1 . GLU 129 129 1516 1 . LEU 130 130 1516 1 . GLY 131 131 1516 1 . GLU 132 132 1516 1 . ALA 133 133 1516 1 . ALA 134 134 1516 1 . ALA 135 135 1516 1 . LYS 136 136 1516 1 . ALA 137 137 1516 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 1516 _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 $flavodoxin . 907 organism . 'Megasphaera elsdenii' . . . Bacteria . Megasphaera elsdenii . . . . . . . . . . . . . . . . . . . . . 1516 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 1516 _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 $flavodoxin . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1516 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1516 _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 1516 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . na 1516 1 temperature 314 . K 1516 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 1516 _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 1516 _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 . . . 1516 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 1516 _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 $sample_one isotropic . . 1 $sample_condition_set_one . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 1516 1 stop_ save_ save_NMR_spec_expt_dummy _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt_dummy _NMR_spec_expt.Entry_ID 1516 _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 $specrtometer_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_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 1516 _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 . TSP . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1516 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 1516 _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 unknown 1 $sample_one . 1516 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 7 7 TRP H H 1 8.33 . . 1 . . . . . . . . 1516 1 2 . 1 1 7 7 TRP HA H 1 4.45 . . 1 . . . . . . . . 1516 1 3 . 1 1 7 7 TRP HB2 H 1 3.19 . . 2 . . . . . . . . 1516 1 4 . 1 1 7 7 TRP HB3 H 1 3.18 . . 2 . . . . . . . . 1516 1 5 . 1 1 14 14 GLU H H 1 7.2 . . 1 . . . . . . . . 1516 1 6 . 1 1 14 14 GLU HA H 1 3.25 . . 1 . . . . . . . . 1516 1 7 . 1 1 14 14 GLU HB2 H 1 .5 . . 1 . . . . . . . . 1516 1 8 . 1 1 14 14 GLU HB3 H 1 .5 . . 1 . . . . . . . . 1516 1 9 . 1 1 16 16 MET H H 1 7.99 . . 1 . . . . . . . . 1516 1 10 . 1 1 16 16 MET HA H 1 3.77 . . 1 . . . . . . . . 1516 1 11 . 1 1 16 16 MET HB2 H 1 2.57 . . 1 . . . . . . . . 1516 1 12 . 1 1 16 16 MET HB3 H 1 2.57 . . 1 . . . . . . . . 1516 1 13 . 1 1 16 16 MET HG2 H 1 3.02 . . 1 . . . . . . . . 1516 1 14 . 1 1 16 16 MET HG3 H 1 3.02 . . 1 . . . . . . . . 1516 1 15 . 1 1 16 16 MET HE1 H 1 2.13 . . 1 . . . . . . . . 1516 1 16 . 1 1 16 16 MET HE2 H 1 2.13 . . 1 . . . . . . . . 1516 1 17 . 1 1 16 16 MET HE3 H 1 2.13 . . 1 . . . . . . . . 1516 1 18 . 1 1 17 17 ALA H H 1 8.21 . . 1 . . . . . . . . 1516 1 19 . 1 1 17 17 ALA HA H 1 3.27 . . 1 . . . . . . . . 1516 1 20 . 1 1 17 17 ALA HB1 H 1 .91 . . 1 . . . . . . . . 1516 1 21 . 1 1 17 17 ALA HB2 H 1 .91 . . 1 . . . . . . . . 1516 1 22 . 1 1 17 17 ALA HB3 H 1 .91 . . 1 . . . . . . . . 1516 1 23 . 1 1 25 25 LYS H H 1 8.23 . . 1 . . . . . . . . 1516 1 24 . 1 1 25 25 LYS HA H 1 4.26 . . 1 . . . . . . . . 1516 1 25 . 1 1 25 25 LYS HB2 H 1 1.81 . . 1 . . . . . . . . 1516 1 26 . 1 1 25 25 LYS HB3 H 1 1.81 . . 1 . . . . . . . . 1516 1 27 . 1 1 25 25 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 1516 1 28 . 1 1 25 25 LYS HG3 H 1 1.63 . . 2 . . . . . . . . 1516 1 29 . 1 1 25 25 LYS HE2 H 1 2.94 . . 2 . . . . . . . . 1516 1 30 . 1 1 25 25 LYS HE3 H 1 2.3 . . 2 . . . . . . . . 1516 1 31 . 1 1 35 35 ARG H H 1 8.18 . . 1 . . . . . . . . 1516 1 32 . 1 1 35 35 ARG HA H 1 4.41 . . 1 . . . . . . . . 1516 1 33 . 1 1 35 35 ARG HB2 H 1 1.45 . . 1 . . . . . . . . 1516 1 34 . 1 1 35 35 ARG HB3 H 1 1.45 . . 1 . . . . . . . . 1516 1 35 . 1 1 36 36 PHE H H 1 7.6 . . 1 . . . . . . . . 1516 1 36 . 1 1 36 36 PHE HA H 1 3.22 . . 1 . . . . . . . . 1516 1 37 . 1 1 36 36 PHE HB2 H 1 2.51 . . 2 . . . . . . . . 1516 1 38 . 1 1 36 36 PHE HB3 H 1 2.41 . . 2 . . . . . . . . 1516 1 39 . 1 1 36 36 PHE HD1 H 1 6.12 . . 1 . . . . . . . . 1516 1 40 . 1 1 36 36 PHE HD2 H 1 6.12 . . 1 . . . . . . . . 1516 1 41 . 1 1 36 36 PHE HE1 H 1 7.38 . . 1 . . . . . . . . 1516 1 42 . 1 1 36 36 PHE HE2 H 1 7.38 . . 1 . . . . . . . . 1516 1 43 . 1 1 36 36 PHE HZ H 1 7.13 . . 1 . . . . . . . . 1516 1 44 . 1 1 37 37 GLU H H 1 10.21 . . 1 . . . . . . . . 1516 1 45 . 1 1 37 37 GLU HA H 1 4.12 . . 1 . . . . . . . . 1516 1 46 . 1 1 37 37 GLU HB2 H 1 2.18 . . 1 . . . . . . . . 1516 1 47 . 1 1 37 37 GLU HB3 H 1 2.18 . . 1 . . . . . . . . 1516 1 48 . 1 1 37 37 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 1516 1 49 . 1 1 37 37 GLU HG3 H 1 1.8 . . 2 . . . . . . . . 1516 1 50 . 1 1 42 42 ASP H H 1 8.01 . . 1 . . . . . . . . 1516 1 51 . 1 1 42 42 ASP HA H 1 4.3 . . 1 . . . . . . . . 1516 1 52 . 1 1 42 42 ASP HB2 H 1 2.59 . . 2 . . . . . . . . 1516 1 53 . 1 1 42 42 ASP HB3 H 1 2.54 . . 2 . . . . . . . . 1516 1 54 . 1 1 47 47 LYS H H 1 7.54 . . 1 . . . . . . . . 1516 1 55 . 1 1 47 47 LYS HA H 1 4.52 . . 1 . . . . . . . . 1516 1 56 . 1 1 68 68 GLU H H 1 8.52 . . 1 . . . . . . . . 1516 1 57 . 1 1 68 68 GLU HA H 1 4.15 . . 1 . . . . . . . . 1516 1 58 . 1 1 68 68 GLU HB2 H 1 1.95 . . 1 . . . . . . . . 1516 1 59 . 1 1 68 68 GLU HB3 H 1 1.95 . . 1 . . . . . . . . 1516 1 60 . 1 1 68 68 GLU HG2 H 1 2.55 . . 2 . . . . . . . . 1516 1 61 . 1 1 68 68 GLU HG3 H 1 2.4 . . 2 . . . . . . . . 1516 1 62 . 1 1 81 81 LYS H H 1 8.16 . . 1 . . . . . . . . 1516 1 63 . 1 1 81 81 LYS HA H 1 4.71 . . 1 . . . . . . . . 1516 1 64 . 1 1 81 81 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 1516 1 65 . 1 1 81 81 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 1516 1 66 . 1 1 81 81 LYS HG2 H 1 1.39 . . 1 . . . . . . . . 1516 1 67 . 1 1 81 81 LYS HG3 H 1 1.39 . . 1 . . . . . . . . 1516 1 68 . 1 1 81 81 LYS HD2 H 1 1.66 . . 1 . . . . . . . . 1516 1 69 . 1 1 81 81 LYS HD3 H 1 1.66 . . 1 . . . . . . . . 1516 1 70 . 1 1 102 102 GLN H H 1 7.59 . . 1 . . . . . . . . 1516 1 71 . 1 1 102 102 GLN HA H 1 4.11 . . 1 . . . . . . . . 1516 1 72 . 1 1 102 102 GLN HB2 H 1 2.22 . . 2 . . . . . . . . 1516 1 73 . 1 1 102 102 GLN HB3 H 1 1.6 . . 2 . . . . . . . . 1516 1 74 . 1 1 102 102 GLN HG2 H 1 2.5 . . 1 . . . . . . . . 1516 1 75 . 1 1 102 102 GLN HG3 H 1 2.5 . . 1 . . . . . . . . 1516 1 76 . 1 1 103 103 ARG H H 1 8.21 . . 1 . . . . . . . . 1516 1 77 . 1 1 103 103 ARG HA H 1 4.24 . . 1 . . . . . . . . 1516 1 78 . 1 1 103 103 ARG HB2 H 1 1.8 . . 2 . . . . . . . . 1516 1 79 . 1 1 103 103 ARG HB3 H 1 1.73 . . 2 . . . . . . . . 1516 1 80 . 1 1 104 104 THR H H 1 8.49 . . 1 . . . . . . . . 1516 1 81 . 1 1 104 104 THR HA H 1 3.98 . . 1 . . . . . . . . 1516 1 82 . 1 1 104 104 THR HB H 1 4.06 . . 1 . . . . . . . . 1516 1 83 . 1 1 104 104 THR HG1 H 1 3.68 . . 1 . . . . . . . . 1516 1 84 . 1 1 104 104 THR HG21 H 1 .96 . . 1 . . . . . . . . 1516 1 85 . 1 1 104 104 THR HG22 H 1 .96 . . 1 . . . . . . . . 1516 1 86 . 1 1 104 104 THR HG23 H 1 .96 . . 1 . . . . . . . . 1516 1 87 . 1 1 109 109 ALA H H 1 7.54 . . 1 . . . . . . . . 1516 1 88 . 1 1 109 109 ALA HA H 1 4.71 . . 1 . . . . . . . . 1516 1 89 . 1 1 109 109 ALA HB1 H 1 1.23 . . 1 . . . . . . . . 1516 1 90 . 1 1 109 109 ALA HB2 H 1 1.23 . . 1 . . . . . . . . 1516 1 91 . 1 1 109 109 ALA HB3 H 1 1.23 . . 1 . . . . . . . . 1516 1 stop_ save_