data_660 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 660 _Entry.Title ; Secondary and tertiary structure characteristics of Megasphaera elsdenii flavodoxin in the reduced state as determined by two-dimensional 1H NMR ; _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 Carlo 'van Mierlo' . P.M. . 660 2 Franz Muller . . . 660 3 Jacques Vervoort . . . 660 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 660 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 79 660 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 . . 2010-06-11 . revision BMRB 'Complete natural source information' 660 3 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 660 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 660 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 660 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 660 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; van Mierlo, Carlo P.M., Muller, Franz, Vervoort, Jacques, "Secondary and tertiary structure characteristics of Megasphaera elsdenii flavodoxin in the reduced state as determined by two-dimensional 1H NMR," Eur. J. Biochem. 189, 589-600 (1990). ; _Citation.Title ; Secondary and tertiary structure characteristics of Megasphaera elsdenii flavodoxin in the reduced state as determined by two-dimensional 1H NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 189 _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 589 _Citation.Page_last 600 _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 Carlo 'van Mierlo' . P.M. . 660 1 2 Franz Muller . . . 660 1 3 Jacques Vervoort . . . 660 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_flavodoxin _Assembly.Sf_category assembly _Assembly.Sf_framecode system_flavodoxin _Assembly.Entry_ID 660 _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 . . . . . . . . . 660 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID flavodoxin system 660 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_flavodoxin _Entity.Sf_category entity _Entity.Sf_framecode flavodoxin _Entity.Entry_ID 660 _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 2015-01-28 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 1379 . flavodoxin . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 2 no BMRB 1516 . flavodoxin . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 3 no BMRB 376 . flavodoxin . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 4 no PDB 2FZ5 . "Solution Structure Of Two-electron Reduced Megasphaera Elsdenii Flavodoxin" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 5 no EMBL CCC72557 . "flavodoxin [Megasphaera elsdenii DSM 20460]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 6 no EMBL CDF04735 . "flavodoxin [Megasphaera elsdenii CAG:570]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 7 no GB EPP17810 . "flavodoxin [Megasphaera sp. BL7]" . . . . . 100.00 137 98.54 98.54 2.74e-90 . . . . 660 1 8 no GB EPP18060 . "flavodoxin [Megasphaera sp. NM10]" . . . . . 100.00 137 98.54 98.54 2.74e-90 . . . . 660 1 9 no GB KGI90126 . "flavodoxin [Megasphaera elsdenii]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 10 no REF WP_014015302 . "MULTISPECIES: flavodoxin [Megasphaera]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 11 no REF WP_020310631 . "MULTISPECIES: flavodoxin [Megasphaera]" . . . . . 100.00 137 98.54 98.54 2.74e-90 . . . . 660 1 12 no REF YP_004765384 . "flavodoxin [Megasphaera elsdenii DSM 20460]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 13 no SP P00321 . "RecName: Full=Flavodoxin [Megasphaera elsdenii]" . . . . . 100.00 137 100.00 100.00 5.26e-92 . . . . 660 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID flavodoxin common 660 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 . 660 1 2 . VAL . 660 1 3 . GLU . 660 1 4 . ILE . 660 1 5 . VAL . 660 1 6 . TYR . 660 1 7 . TRP . 660 1 8 . SER . 660 1 9 . GLY . 660 1 10 . THR . 660 1 11 . GLY . 660 1 12 . ASN . 660 1 13 . THR . 660 1 14 . GLU . 660 1 15 . ALA . 660 1 16 . MET . 660 1 17 . ALA . 660 1 18 . ASN . 660 1 19 . GLU . 660 1 20 . ILE . 660 1 21 . GLU . 660 1 22 . ALA . 660 1 23 . ALA . 660 1 24 . VAL . 660 1 25 . LYS . 660 1 26 . ALA . 660 1 27 . ALA . 660 1 28 . GLY . 660 1 29 . ALA . 660 1 30 . ASP . 660 1 31 . VAL . 660 1 32 . GLU . 660 1 33 . SER . 660 1 34 . VAL . 660 1 35 . ARG . 660 1 36 . PHE . 660 1 37 . GLU . 660 1 38 . ASP . 660 1 39 . THR . 660 1 40 . ASN . 660 1 41 . VAL . 660 1 42 . ASP . 660 1 43 . ASP . 660 1 44 . VAL . 660 1 45 . ALA . 660 1 46 . SER . 660 1 47 . LYS . 660 1 48 . ASP . 660 1 49 . VAL . 660 1 50 . ILE . 660 1 51 . LEU . 660 1 52 . LEU . 660 1 53 . GLY . 660 1 54 . CYS . 660 1 55 . PRO . 660 1 56 . ALA . 660 1 57 . MET . 660 1 58 . GLY . 660 1 59 . SER . 660 1 60 . GLU . 660 1 61 . GLU . 660 1 62 . LEU . 660 1 63 . GLU . 660 1 64 . ASP . 660 1 65 . SER . 660 1 66 . VAL . 660 1 67 . VAL . 660 1 68 . GLU . 660 1 69 . PRO . 660 1 70 . PHE . 660 1 71 . PHE . 660 1 72 . THR . 660 1 73 . ASP . 660 1 74 . LEU . 660 1 75 . ALA . 660 1 76 . PRO . 660 1 77 . LYS . 660 1 78 . LEU . 660 1 79 . LYS . 660 1 80 . GLY . 660 1 81 . LYS . 660 1 82 . LYS . 660 1 83 . VAL . 660 1 84 . GLY . 660 1 85 . LEU . 660 1 86 . PHE . 660 1 87 . GLY . 660 1 88 . SER . 660 1 89 . TYR . 660 1 90 . GLY . 660 1 91 . TRP . 660 1 92 . GLY . 660 1 93 . SER . 660 1 94 . GLY . 660 1 95 . GLU . 660 1 96 . TRP . 660 1 97 . MET . 660 1 98 . ASP . 660 1 99 . ALA . 660 1 100 . TRP . 660 1 101 . LYS . 660 1 102 . GLN . 660 1 103 . ARG . 660 1 104 . THR . 660 1 105 . GLU . 660 1 106 . ASP . 660 1 107 . THR . 660 1 108 . GLY . 660 1 109 . ALA . 660 1 110 . THR . 660 1 111 . VAL . 660 1 112 . ILE . 660 1 113 . GLY . 660 1 114 . THR . 660 1 115 . ALA . 660 1 116 . ILE . 660 1 117 . VAL . 660 1 118 . ASN . 660 1 119 . GLU . 660 1 120 . MET . 660 1 121 . PRO . 660 1 122 . ASP . 660 1 123 . ASN . 660 1 124 . ALA . 660 1 125 . PRO . 660 1 126 . GLU . 660 1 127 . CYS . 660 1 128 . LYS . 660 1 129 . GLU . 660 1 130 . LEU . 660 1 131 . GLY . 660 1 132 . GLU . 660 1 133 . ALA . 660 1 134 . ALA . 660 1 135 . ALA . 660 1 136 . LYS . 660 1 137 . ALA . 660 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 1 660 1 . VAL 2 2 660 1 . GLU 3 3 660 1 . ILE 4 4 660 1 . VAL 5 5 660 1 . TYR 6 6 660 1 . TRP 7 7 660 1 . SER 8 8 660 1 . GLY 9 9 660 1 . THR 10 10 660 1 . GLY 11 11 660 1 . ASN 12 12 660 1 . THR 13 13 660 1 . GLU 14 14 660 1 . ALA 15 15 660 1 . MET 16 16 660 1 . ALA 17 17 660 1 . ASN 18 18 660 1 . GLU 19 19 660 1 . ILE 20 20 660 1 . GLU 21 21 660 1 . ALA 22 22 660 1 . ALA 23 23 660 1 . VAL 24 24 660 1 . LYS 25 25 660 1 . ALA 26 26 660 1 . ALA 27 27 660 1 . GLY 28 28 660 1 . ALA 29 29 660 1 . ASP 30 30 660 1 . VAL 31 31 660 1 . GLU 32 32 660 1 . SER 33 33 660 1 . VAL 34 34 660 1 . ARG 35 35 660 1 . PHE 36 36 660 1 . GLU 37 37 660 1 . ASP 38 38 660 1 . THR 39 39 660 1 . ASN 40 40 660 1 . VAL 41 41 660 1 . ASP 42 42 660 1 . ASP 43 43 660 1 . VAL 44 44 660 1 . ALA 45 45 660 1 . SER 46 46 660 1 . LYS 47 47 660 1 . ASP 48 48 660 1 . VAL 49 49 660 1 . ILE 50 50 660 1 . LEU 51 51 660 1 . LEU 52 52 660 1 . GLY 53 53 660 1 . CYS 54 54 660 1 . PRO 55 55 660 1 . ALA 56 56 660 1 . MET 57 57 660 1 . GLY 58 58 660 1 . SER 59 59 660 1 . GLU 60 60 660 1 . GLU 61 61 660 1 . LEU 62 62 660 1 . GLU 63 63 660 1 . ASP 64 64 660 1 . SER 65 65 660 1 . VAL 66 66 660 1 . VAL 67 67 660 1 . GLU 68 68 660 1 . PRO 69 69 660 1 . PHE 70 70 660 1 . PHE 71 71 660 1 . THR 72 72 660 1 . ASP 73 73 660 1 . LEU 74 74 660 1 . ALA 75 75 660 1 . PRO 76 76 660 1 . LYS 77 77 660 1 . LEU 78 78 660 1 . LYS 79 79 660 1 . GLY 80 80 660 1 . LYS 81 81 660 1 . LYS 82 82 660 1 . VAL 83 83 660 1 . GLY 84 84 660 1 . LEU 85 85 660 1 . PHE 86 86 660 1 . GLY 87 87 660 1 . SER 88 88 660 1 . TYR 89 89 660 1 . GLY 90 90 660 1 . TRP 91 91 660 1 . GLY 92 92 660 1 . SER 93 93 660 1 . GLY 94 94 660 1 . GLU 95 95 660 1 . TRP 96 96 660 1 . MET 97 97 660 1 . ASP 98 98 660 1 . ALA 99 99 660 1 . TRP 100 100 660 1 . LYS 101 101 660 1 . GLN 102 102 660 1 . ARG 103 103 660 1 . THR 104 104 660 1 . GLU 105 105 660 1 . ASP 106 106 660 1 . THR 107 107 660 1 . GLY 108 108 660 1 . ALA 109 109 660 1 . THR 110 110 660 1 . VAL 111 111 660 1 . ILE 112 112 660 1 . GLY 113 113 660 1 . THR 114 114 660 1 . ALA 115 115 660 1 . ILE 116 116 660 1 . VAL 117 117 660 1 . ASN 118 118 660 1 . GLU 119 119 660 1 . MET 120 120 660 1 . PRO 121 121 660 1 . ASP 122 122 660 1 . ASN 123 123 660 1 . ALA 124 124 660 1 . PRO 125 125 660 1 . GLU 126 126 660 1 . CYS 127 127 660 1 . LYS 128 128 660 1 . GLU 129 129 660 1 . LEU 130 130 660 1 . GLY 131 131 660 1 . GLU 132 132 660 1 . ALA 133 133 660 1 . ALA 134 134 660 1 . ALA 135 135 660 1 . LYS 136 136 660 1 . ALA 137 137 660 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 660 _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 . . . . . . . . . . . . . . . . . . . . . 660 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 660 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 660 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 660 _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 660 _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 8.3 . na 660 1 temperature 314 . K 660 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 660 _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 660 _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' . . 660 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 660 _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 . . . . . . . . . . . . . . . . 660 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 660 _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 660 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 660 _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 . 660 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 VAL H H 1 8.33 . . 1 . . . . . . . . 660 1 2 . 1 1 2 2 VAL HA H 1 4.4 . . 1 . . . . . . . . 660 1 3 . 1 1 3 3 GLU H H 1 8.69 . . 1 . . . . . . . . 660 1 4 . 1 1 3 3 GLU HA H 1 5.15 . . 1 . . . . . . . . 660 1 5 . 1 1 4 4 ILE H H 1 9.11 . . 1 . . . . . . . . 660 1 6 . 1 1 4 4 ILE HA H 1 5.05 . . 1 . . . . . . . . 660 1 7 . 1 1 5 5 VAL H H 1 9.25 . . 1 . . . . . . . . 660 1 8 . 1 1 5 5 VAL HA H 1 5.42 . . 1 . . . . . . . . 660 1 9 . 1 1 6 6 TYR H H 1 7.95 . . 1 . . . . . . . . 660 1 10 . 1 1 6 6 TYR HA H 1 6.11 . . 1 . . . . . . . . 660 1 11 . 1 1 7 7 TRP H H 1 8.43 . . 1 . . . . . . . . 660 1 12 . 1 1 7 7 TRP HA H 1 4.46 . . 1 . . . . . . . . 660 1 13 . 1 1 31 31 VAL H H 1 8.17 . . 1 . . . . . . . . 660 1 14 . 1 1 31 31 VAL HA H 1 5.6 . . 1 . . . . . . . . 660 1 15 . 1 1 32 32 GLU H H 1 8.15 . . 1 . . . . . . . . 660 1 16 . 1 1 32 32 GLU HA H 1 4.66 . . 1 . . . . . . . . 660 1 17 . 1 1 33 33 SER H H 1 8.43 . . 1 . . . . . . . . 660 1 18 . 1 1 33 33 SER HA H 1 6.01 . . 1 . . . . . . . . 660 1 19 . 1 1 34 34 VAL H H 1 9.53 . . 1 . . . . . . . . 660 1 20 . 1 1 34 34 VAL HA H 1 4.53 . . 1 . . . . . . . . 660 1 21 . 1 1 35 35 ARG H H 1 8.17 . . 1 . . . . . . . . 660 1 22 . 1 1 35 35 ARG HA H 1 4.45 . . 1 . . . . . . . . 660 1 23 . 1 1 36 36 PHE H H 1 7.65 . . 1 . . . . . . . . 660 1 24 . 1 1 36 36 PHE HA H 1 3.25 . . 1 . . . . . . . . 660 1 25 . 1 1 49 49 VAL H H 1 7.48 . . 1 . . . . . . . . 660 1 26 . 1 1 49 49 VAL HA H 1 4.89 . . 1 . . . . . . . . 660 1 27 . 1 1 50 50 ILE H H 1 8.61 . . 1 . . . . . . . . 660 1 28 . 1 1 50 50 ILE HA H 1 4.87 . . 1 . . . . . . . . 660 1 29 . 1 1 51 51 LEU H H 1 9.65 . . 1 . . . . . . . . 660 1 30 . 1 1 51 51 LEU HA H 1 5.49 . . 1 . . . . . . . . 660 1 31 . 1 1 52 52 LEU H H 1 8.57 . . 1 . . . . . . . . 660 1 32 . 1 1 52 52 LEU HA H 1 5.54 . . 1 . . . . . . . . 660 1 33 . 1 1 53 53 GLY H H 1 9.37 . . 1 . . . . . . . . 660 1 34 . 1 1 53 53 GLY HA2 H 1 1.8 . . 2 . . . . . . . . 660 1 35 . 1 1 53 53 GLY HA3 H 1 4.79 . . 2 . . . . . . . . 660 1 36 . 1 1 54 54 CYS H H 1 9.36 . . 1 . . . . . . . . 660 1 37 . 1 1 54 54 CYS HA H 1 5.6 . . 1 . . . . . . . . 660 1 38 . 1 1 55 55 PRO HA H 1 5.4 . . 1 . . . . . . . . 660 1 39 . 1 1 56 56 ALA H H 1 6.46 . . 1 . . . . . . . . 660 1 40 . 1 1 56 56 ALA HA H 1 2.67 . . 1 . . . . . . . . 660 1 41 . 1 1 82 82 LYS H H 1 7.88 . . 1 . . . . . . . . 660 1 42 . 1 1 82 82 LYS HA H 1 5 . . 1 . . . . . . . . 660 1 43 . 1 1 83 83 VAL H H 1 8.88 . . 1 . . . . . . . . 660 1 44 . 1 1 83 83 VAL HA H 1 5.79 . . 1 . . . . . . . . 660 1 45 . 1 1 84 84 GLY H H 1 9.31 . . 1 . . . . . . . . 660 1 46 . 1 1 84 84 GLY HA2 H 1 5.18 . . 1 . . . . . . . . 660 1 47 . 1 1 84 84 GLY HA3 H 1 5.18 . . 1 . . . . . . . . 660 1 48 . 1 1 85 85 LEU H H 1 7.35 . . 1 . . . . . . . . 660 1 49 . 1 1 85 85 LEU HA H 1 5.54 . . 1 . . . . . . . . 660 1 50 . 1 1 86 86 PHE H H 1 9.29 . . 1 . . . . . . . . 660 1 51 . 1 1 86 86 PHE HA H 1 6.08 . . 1 . . . . . . . . 660 1 52 . 1 1 87 87 GLY H H 1 8.2 . . 1 . . . . . . . . 660 1 53 . 1 1 87 87 GLY HA2 H 1 4.06 . . 2 . . . . . . . . 660 1 54 . 1 1 87 87 GLY HA3 H 1 5.25 . . 2 . . . . . . . . 660 1 55 . 1 1 88 88 SER H H 1 6.53 . . 1 . . . . . . . . 660 1 56 . 1 1 88 88 SER HA H 1 6.11 . . 1 . . . . . . . . 660 1 57 . 1 1 89 89 TYR H H 1 8.05 . . 1 . . . . . . . . 660 1 58 . 1 1 89 89 TYR HA H 1 5.34 . . 1 . . . . . . . . 660 1 59 . 1 1 110 110 THR H H 1 8.86 . . 1 . . . . . . . . 660 1 60 . 1 1 110 110 THR HA H 1 4.37 . . 1 . . . . . . . . 660 1 61 . 1 1 111 111 VAL H H 1 9.03 . . 1 . . . . . . . . 660 1 62 . 1 1 111 111 VAL HA H 1 5.09 . . 1 . . . . . . . . 660 1 63 . 1 1 112 112 ILE H H 1 8.85 . . 1 . . . . . . . . 660 1 64 . 1 1 112 112 ILE HA H 1 4.21 . . 1 . . . . . . . . 660 1 65 . 1 1 113 113 GLY H H 1 6.93 . . 1 . . . . . . . . 660 1 66 . 1 1 113 113 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 660 1 67 . 1 1 113 113 GLY HA3 H 1 4.15 . . 2 . . . . . . . . 660 1 68 . 1 1 114 114 THR H H 1 8.03 . . 1 . . . . . . . . 660 1 69 . 1 1 114 114 THR HA H 1 5.86 . . 1 . . . . . . . . 660 1 70 . 1 1 115 115 ALA H H 1 8.44 . . 1 . . . . . . . . 660 1 71 . 1 1 115 115 ALA HA H 1 4.9 . . 1 . . . . . . . . 660 1 72 . 1 1 116 116 ILE H H 1 8.5 . . 1 . . . . . . . . 660 1 73 . 1 1 116 116 ILE HA H 1 5.99 . . 1 . . . . . . . . 660 1 74 . 1 1 117 117 VAL H H 1 7.67 . . 1 . . . . . . . . 660 1 75 . 1 1 117 117 VAL HA H 1 4.38 . . 1 . . . . . . . . 660 1 76 . 1 1 118 118 ASN H H 1 8.33 . . 1 . . . . . . . . 660 1 77 . 1 1 118 118 ASN HA H 1 3.7 . . 1 . . . . . . . . 660 1 78 . 1 1 119 119 GLU H H 1 8.65 . . 1 . . . . . . . . 660 1 79 . 1 1 119 119 GLU HA H 1 3.39 . . 1 . . . . . . . . 660 1 stop_ save_