data_53469 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53469 _Entry.Title ; EcMscL G22S 1H detected ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-08 _Entry.Accession_date 2025-12-08 _Entry.Last_release_date 2025-12-08 _Entry.Original_release_date 2025-12-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solid-state _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Alexandra Kovinko . . . 0009-0007-3664-0594 53469 2 Chaowei Shi . . . 0000-0002-0024-1096 53469 3 Adam Lange . . . 0000-0002-7534-5973 53469 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53469 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 53469 '15N chemical shifts' 26 53469 '1H chemical shifts' 26 53469 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-09-01 . original BMRB . 53469 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53468 'EcMscL WT 1H detected' 53469 BMRB 53470 'EcMscL WT 13C detected' 53469 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53469 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Atomic structure and dynamics of the mechanosensitive channel MscL from E. coli by cryo-EM and solid-state NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Alexandra Kovinko . . . . 53469 1 2 Chaowei Shi . . . . 53469 1 3 Adam Lange . . . . 53469 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53469 _Assembly.ID 1 _Assembly.Name 'MscL in Azolectin' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 MscL 1 $entity_1 . . yes native no no . . . 53469 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53469 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSIIKEFREFAMRGNVVDLA VSVIIGAAFGKIVSSLVADI IMPPLGLLIGGIDFKQFAVT LRDAQGDIPAVVMHYGVFIQ NVFDFLIVAFAIFMAIKLIN KLNRKKEEPAAAPAPTKEEV LLTEIRDLLKEQNNRSLEHH HHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 144 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 53469 1 2 . SER . 53469 1 3 . ILE . 53469 1 4 . ILE . 53469 1 5 . LYS . 53469 1 6 . GLU . 53469 1 7 . PHE . 53469 1 8 . ARG . 53469 1 9 . GLU . 53469 1 10 . PHE . 53469 1 11 . ALA . 53469 1 12 . MET . 53469 1 13 . ARG . 53469 1 14 . GLY . 53469 1 15 . ASN . 53469 1 16 . VAL . 53469 1 17 . VAL . 53469 1 18 . ASP . 53469 1 19 . LEU . 53469 1 20 . ALA . 53469 1 21 . VAL . 53469 1 22 . SER . 53469 1 23 . VAL . 53469 1 24 . ILE . 53469 1 25 . ILE . 53469 1 26 . GLY . 53469 1 27 . ALA . 53469 1 28 . ALA . 53469 1 29 . PHE . 53469 1 30 . GLY . 53469 1 31 . LYS . 53469 1 32 . ILE . 53469 1 33 . VAL . 53469 1 34 . SER . 53469 1 35 . SER . 53469 1 36 . LEU . 53469 1 37 . VAL . 53469 1 38 . ALA . 53469 1 39 . ASP . 53469 1 40 . ILE . 53469 1 41 . ILE . 53469 1 42 . MET . 53469 1 43 . PRO . 53469 1 44 . PRO . 53469 1 45 . LEU . 53469 1 46 . GLY . 53469 1 47 . LEU . 53469 1 48 . LEU . 53469 1 49 . ILE . 53469 1 50 . GLY . 53469 1 51 . GLY . 53469 1 52 . ILE . 53469 1 53 . ASP . 53469 1 54 . PHE . 53469 1 55 . LYS . 53469 1 56 . GLN . 53469 1 57 . PHE . 53469 1 58 . ALA . 53469 1 59 . VAL . 53469 1 60 . THR . 53469 1 61 . LEU . 53469 1 62 . ARG . 53469 1 63 . ASP . 53469 1 64 . ALA . 53469 1 65 . GLN . 53469 1 66 . GLY . 53469 1 67 . ASP . 53469 1 68 . ILE . 53469 1 69 . PRO . 53469 1 70 . ALA . 53469 1 71 . VAL . 53469 1 72 . VAL . 53469 1 73 . MET . 53469 1 74 . HIS . 53469 1 75 . TYR . 53469 1 76 . GLY . 53469 1 77 . VAL . 53469 1 78 . PHE . 53469 1 79 . ILE . 53469 1 80 . GLN . 53469 1 81 . ASN . 53469 1 82 . VAL . 53469 1 83 . PHE . 53469 1 84 . ASP . 53469 1 85 . PHE . 53469 1 86 . LEU . 53469 1 87 . ILE . 53469 1 88 . VAL . 53469 1 89 . ALA . 53469 1 90 . PHE . 53469 1 91 . ALA . 53469 1 92 . ILE . 53469 1 93 . PHE . 53469 1 94 . MET . 53469 1 95 . ALA . 53469 1 96 . ILE . 53469 1 97 . LYS . 53469 1 98 . LEU . 53469 1 99 . ILE . 53469 1 100 . ASN . 53469 1 101 . LYS . 53469 1 102 . LEU . 53469 1 103 . ASN . 53469 1 104 . ARG . 53469 1 105 . LYS . 53469 1 106 . LYS . 53469 1 107 . GLU . 53469 1 108 . GLU . 53469 1 109 . PRO . 53469 1 110 . ALA . 53469 1 111 . ALA . 53469 1 112 . ALA . 53469 1 113 . PRO . 53469 1 114 . ALA . 53469 1 115 . PRO . 53469 1 116 . THR . 53469 1 117 . LYS . 53469 1 118 . GLU . 53469 1 119 . GLU . 53469 1 120 . VAL . 53469 1 121 . LEU . 53469 1 122 . LEU . 53469 1 123 . THR . 53469 1 124 . GLU . 53469 1 125 . ILE . 53469 1 126 . ARG . 53469 1 127 . ASP . 53469 1 128 . LEU . 53469 1 129 . LEU . 53469 1 130 . LYS . 53469 1 131 . GLU . 53469 1 132 . GLN . 53469 1 133 . ASN . 53469 1 134 . ASN . 53469 1 135 . ARG . 53469 1 136 . SER . 53469 1 137 . LEU . 53469 1 138 . GLU . 53469 1 139 . HIS . 53469 1 140 . HIS . 53469 1 141 . HIS . 53469 1 142 . HIS . 53469 1 143 . HIS . 53469 1 144 . HIS . 53469 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 53469 1 . SER 2 2 53469 1 . ILE 3 3 53469 1 . ILE 4 4 53469 1 . LYS 5 5 53469 1 . GLU 6 6 53469 1 . PHE 7 7 53469 1 . ARG 8 8 53469 1 . GLU 9 9 53469 1 . PHE 10 10 53469 1 . ALA 11 11 53469 1 . MET 12 12 53469 1 . ARG 13 13 53469 1 . GLY 14 14 53469 1 . ASN 15 15 53469 1 . VAL 16 16 53469 1 . VAL 17 17 53469 1 . ASP 18 18 53469 1 . LEU 19 19 53469 1 . ALA 20 20 53469 1 . VAL 21 21 53469 1 . SER 22 22 53469 1 . VAL 23 23 53469 1 . ILE 24 24 53469 1 . ILE 25 25 53469 1 . GLY 26 26 53469 1 . ALA 27 27 53469 1 . ALA 28 28 53469 1 . PHE 29 29 53469 1 . GLY 30 30 53469 1 . LYS 31 31 53469 1 . ILE 32 32 53469 1 . VAL 33 33 53469 1 . SER 34 34 53469 1 . SER 35 35 53469 1 . LEU 36 36 53469 1 . VAL 37 37 53469 1 . ALA 38 38 53469 1 . ASP 39 39 53469 1 . ILE 40 40 53469 1 . ILE 41 41 53469 1 . MET 42 42 53469 1 . PRO 43 43 53469 1 . PRO 44 44 53469 1 . LEU 45 45 53469 1 . GLY 46 46 53469 1 . LEU 47 47 53469 1 . LEU 48 48 53469 1 . ILE 49 49 53469 1 . GLY 50 50 53469 1 . GLY 51 51 53469 1 . ILE 52 52 53469 1 . ASP 53 53 53469 1 . PHE 54 54 53469 1 . LYS 55 55 53469 1 . GLN 56 56 53469 1 . PHE 57 57 53469 1 . ALA 58 58 53469 1 . VAL 59 59 53469 1 . THR 60 60 53469 1 . LEU 61 61 53469 1 . ARG 62 62 53469 1 . ASP 63 63 53469 1 . ALA 64 64 53469 1 . GLN 65 65 53469 1 . GLY 66 66 53469 1 . ASP 67 67 53469 1 . ILE 68 68 53469 1 . PRO 69 69 53469 1 . ALA 70 70 53469 1 . VAL 71 71 53469 1 . VAL 72 72 53469 1 . MET 73 73 53469 1 . HIS 74 74 53469 1 . TYR 75 75 53469 1 . GLY 76 76 53469 1 . VAL 77 77 53469 1 . PHE 78 78 53469 1 . ILE 79 79 53469 1 . GLN 80 80 53469 1 . ASN 81 81 53469 1 . VAL 82 82 53469 1 . PHE 83 83 53469 1 . ASP 84 84 53469 1 . PHE 85 85 53469 1 . LEU 86 86 53469 1 . ILE 87 87 53469 1 . VAL 88 88 53469 1 . ALA 89 89 53469 1 . PHE 90 90 53469 1 . ALA 91 91 53469 1 . ILE 92 92 53469 1 . PHE 93 93 53469 1 . MET 94 94 53469 1 . ALA 95 95 53469 1 . ILE 96 96 53469 1 . LYS 97 97 53469 1 . LEU 98 98 53469 1 . ILE 99 99 53469 1 . ASN 100 100 53469 1 . LYS 101 101 53469 1 . LEU 102 102 53469 1 . ASN 103 103 53469 1 . ARG 104 104 53469 1 . LYS 105 105 53469 1 . LYS 106 106 53469 1 . GLU 107 107 53469 1 . GLU 108 108 53469 1 . PRO 109 109 53469 1 . ALA 110 110 53469 1 . ALA 111 111 53469 1 . ALA 112 112 53469 1 . PRO 113 113 53469 1 . ALA 114 114 53469 1 . PRO 115 115 53469 1 . THR 116 116 53469 1 . LYS 117 117 53469 1 . GLU 118 118 53469 1 . GLU 119 119 53469 1 . VAL 120 120 53469 1 . LEU 121 121 53469 1 . LEU 122 122 53469 1 . THR 123 123 53469 1 . GLU 124 124 53469 1 . ILE 125 125 53469 1 . ARG 126 126 53469 1 . ASP 127 127 53469 1 . LEU 128 128 53469 1 . LEU 129 129 53469 1 . LYS 130 130 53469 1 . GLU 131 131 53469 1 . GLN 132 132 53469 1 . ASN 133 133 53469 1 . ASN 134 134 53469 1 . ARG 135 135 53469 1 . SER 136 136 53469 1 . LEU 137 137 53469 1 . GLU 138 138 53469 1 . HIS 139 139 53469 1 . HIS 140 140 53469 1 . HIS 141 141 53469 1 . HIS 142 142 53469 1 . HIS 143 143 53469 1 . HIS 144 144 53469 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53469 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . mscL . 53469 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53469 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21 . . 'C terminal HIS6tag' 53469 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53469 _Sample.ID 1 _Sample.Name 'EcMscL G22S' _Sample.Type 'membrane protein' _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 D2O '[U-99% 2H]' . . . . . . 5 4 6 % . . . . 53469 1 2 DSS 'natural abundance' . . . . . . 5 4 6 % . . . . 53469 1 3 Azolectin 'natural abundance' . . . . . . 45 30 60 '% w/w' . . . . 53469 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53469 1 5 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53469 1 6 MscL '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 45 30 60 '% w/w' . . . . 53469 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 53469 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'G22S mutation' _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 7.4 . pH 53469 1 pressure 1 . atm 53469 1 temperature 287 . K 53469 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53469 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53469 1 'peak picking' . 53469 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53469 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53469 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53469 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53469 3 processing . 53469 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53469 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '600 MHz Bruker' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53469 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D hNH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 2 '3D hCANH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 3 '3D hCONH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 4 '3D hCAcoNH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 5 '3D hCOcaNH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 6 '4D hCXCANH' no yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53469 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53469 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'MscL G22S 1H detected' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 na indirect 0.251449530 . . . . . 53469 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 53469 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 53469 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53469 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'EcMscL G22S 1H detected' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '3D hCANH' . . . 53469 1 3 '3D hCONH' . . . 53469 1 4 '3D hCAcoNH' . . . 53469 1 5 '3D hCOcaNH' . . . 53469 1 6 '4D hCXCANH' . . . 53469 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53469 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 33 33 VAL H H 1 8.31 . . . . . . . . 33 VAL H . 53469 1 2 . 1 . 1 33 33 VAL C C 13 177.05 . . . . . . . . 33 VAL CO . 53469 1 3 . 1 . 1 33 33 VAL CA C 13 66.94 . . . . . . . . 33 VAL CA . 53469 1 4 . 1 . 1 33 33 VAL N N 15 119.05 . . . . . . . . 33 VAL N . 53469 1 5 . 1 . 1 34 34 SER H H 1 8.22 . . . . . . . . 34 SER H . 53469 1 6 . 1 . 1 34 34 SER CA C 13 61.76 . . . . . . . . 34 SER CA . 53469 1 7 . 1 . 1 34 34 SER N N 15 113.82 . . . . . . . . 34 SER N . 53469 1 8 . 1 . 1 58 58 ALA H H 1 8.51 . . . . . . . . 58 ALA H . 53469 1 9 . 1 . 1 58 58 ALA CA C 13 51.58 . . . . . . . . 58 ALA CA . 53469 1 10 . 1 . 1 58 58 ALA N N 15 130.11 . . . . . . . . 58 ALA N . 53469 1 11 . 1 . 1 62 62 ARG H H 1 8.38 . . . . . . . . 62 ARG H . 53469 1 12 . 1 . 1 62 62 ARG C C 13 177.25 . . . . . . . . 62 ARG CO . 53469 1 13 . 1 . 1 62 62 ARG CA C 13 55.7 . . . . . . . . 62 ARG CA . 53469 1 14 . 1 . 1 62 62 ARG N N 15 117.4 . . . . . . . . 62 ARG N . 53469 1 15 . 1 . 1 63 63 ASP H H 1 9.14 . . . . . . . . 63 ASP H . 53469 1 16 . 1 . 1 63 63 ASP C C 13 174.35 . . . . . . . . 63 ASP CO . 53469 1 17 . 1 . 1 63 63 ASP CA C 13 53.55 . . . . . . . . 63 ASP CA . 53469 1 18 . 1 . 1 63 63 ASP N N 15 125.78 . . . . . . . . 63 ASP N . 53469 1 19 . 1 . 1 64 64 ALA H H 1 8.92 . . . . . . . . 64 ALA H . 53469 1 20 . 1 . 1 64 64 ALA CA C 13 54.17 . . . . . . . . 64 ALA CA . 53469 1 21 . 1 . 1 64 64 ALA N N 15 122 . . . . . . . . 64 ALA N . 53469 1 22 . 1 . 1 73 73 MET H H 1 9.15 . . . . . . . . 73 MET H . 53469 1 23 . 1 . 1 73 73 MET CA C 13 54.01 . . . . . . . . 73 MET CA . 53469 1 24 . 1 . 1 73 73 MET N N 15 124.51 . . . . . . . . 73 MET N . 53469 1 25 . 1 . 1 77 77 VAL H H 1 8.15 . . . . . . . . 77 VAL H . 53469 1 26 . 1 . 1 77 77 VAL C C 13 179.31 . . . . . . . . 77 VAL CO . 53469 1 27 . 1 . 1 77 77 VAL CA C 13 66.16 . . . . . . . . 77 VAL CA . 53469 1 28 . 1 . 1 77 77 VAL N N 15 121.61 . . . . . . . . 77 VAL N . 53469 1 29 . 1 . 1 78 78 PHE H H 1 8.27 . . . . . . . . 78 PHE H . 53469 1 30 . 1 . 1 78 78 PHE C C 13 178.88 . . . . . . . . 78 PHE CO . 53469 1 31 . 1 . 1 78 78 PHE CA C 13 61.24 . . . . . . . . 78 PHE CA . 53469 1 32 . 1 . 1 78 78 PHE CB C 13 42.31 . . . . . . . . 78 PHE CB . 53469 1 33 . 1 . 1 78 78 PHE N N 15 119.02 . . . . . . . . 78 PHE N . 53469 1 34 . 1 . 1 79 79 ILE H H 1 8.41 . . . . . . . . 79 ILE H . 53469 1 35 . 1 . 1 79 79 ILE C C 13 177.46 . . . . . . . . 79 ILE CO . 53469 1 36 . 1 . 1 79 79 ILE CA C 13 64.074 . . . . . . . . 79 ILE CA . 53469 1 37 . 1 . 1 79 79 ILE N N 15 118.03 . . . . . . . . 79 ILE N . 53469 1 38 . 1 . 1 80 80 GLN H H 1 8.08 . . . . . . . . 80 GLN H . 53469 1 39 . 1 . 1 80 80 GLN C C 13 178.47 . . . . . . . . 80 GLN CO . 53469 1 40 . 1 . 1 80 80 GLN CA C 13 59.29 . . . . . . . . 80 GLN CA . 53469 1 41 . 1 . 1 80 80 GLN CB C 13 27.66 . . . . . . . . 80 GLN CB . 53469 1 42 . 1 . 1 80 80 GLN N N 15 119.22 . . . . . . . . 80 GLN N . 53469 1 43 . 1 . 1 81 81 ASN H H 1 8.55 . . . . . . . . 81 ASN H . 53469 1 44 . 1 . 1 81 81 ASN CA C 13 56.57 . . . . . . . . 81 ASN CA . 53469 1 45 . 1 . 1 81 81 ASN N N 15 116.45 . . . . . . . . 81 ASN N . 53469 1 46 . 1 . 1 113 113 PRO C C 13 176.36 . . . . . . . . 113 PRO CO . 53469 1 47 . 1 . 1 114 114 ALA H H 1 8.48 . . . . . . . . 114 ALA H . 53469 1 48 . 1 . 1 114 114 ALA CA C 13 49.97 . . . . . . . . 114 ALA CA . 53469 1 49 . 1 . 1 114 114 ALA CB C 13 25.3 . . . . . . . . 114 ALA CB . 53469 1 50 . 1 . 1 114 114 ALA N N 15 125.66 . . . . . . . . 114 ALA N . 53469 1 51 . 1 . 1 116 116 THR H H 1 8.41 . . . . . . . . 116 THR H . 53469 1 52 . 1 . 1 116 116 THR C C 13 177.63 . . . . . . . . 116 THR CO . 53469 1 53 . 1 . 1 116 116 THR CA C 13 60.4 . . . . . . . . 116 THR CA . 53469 1 54 . 1 . 1 116 116 THR N N 15 113.85 . . . . . . . . 116 THR N . 53469 1 55 . 1 . 1 117 117 LYS H H 1 8.94 . . . . . . . . 117 LYS H . 53469 1 56 . 1 . 1 117 117 LYS C C 13 175.17 . . . . . . . . 117 LYS CO . 53469 1 57 . 1 . 1 117 117 LYS CA C 13 58.82 . . . . . . . . 117 LYS CA . 53469 1 58 . 1 . 1 117 117 LYS N N 15 120.79 . . . . . . . . 117 LYS N . 53469 1 59 . 1 . 1 118 118 GLU H H 1 9.18 . . . . . . . . 118 GLU H . 53469 1 60 . 1 . 1 118 118 GLU C C 13 179.67 . . . . . . . . 118 GLU CO . 53469 1 61 . 1 . 1 118 118 GLU CA C 13 60.57 . . . . . . . . 118 GLU CA . 53469 1 62 . 1 . 1 118 118 GLU N N 15 117.63 . . . . . . . . 118 GLU N . 53469 1 63 . 1 . 1 119 119 GLU H H 1 8.18 . . . . . . . . 119 GLU H . 53469 1 64 . 1 . 1 119 119 GLU CA C 13 59.16 . . . . . . . . 119 GLU CA . 53469 1 65 . 1 . 1 119 119 GLU N N 15 120.1 . . . . . . . . 119 GLU N . 53469 1 66 . 1 . 1 120 120 VAL H H 1 8.44 . . . . . . . . 120 VAL H . 53469 1 67 . 1 . 1 120 120 VAL C C 13 179.74 . . . . . . . . 120 VAL CO . 53469 1 68 . 1 . 1 120 120 VAL CA C 13 66.61 . . . . . . . . 120 VAL CA . 53469 1 69 . 1 . 1 120 120 VAL N N 15 122.66 . . . . . . . . 120 VAL N . 53469 1 70 . 1 . 1 121 121 LEU H H 1 8.14 . . . . . . . . 121 LEU H . 53469 1 71 . 1 . 1 121 121 LEU C C 13 179.34 . . . . . . . . 121 LEU CO . 53469 1 72 . 1 . 1 121 121 LEU CA C 13 57.71 . . . . . . . . 121 LEU CA . 53469 1 73 . 1 . 1 121 121 LEU CB C 13 42.31 . . . . . . . . 121 LEU CB . 53469 1 74 . 1 . 1 121 121 LEU N N 15 121.04 . . . . . . . . 121 LEU N . 53469 1 75 . 1 . 1 122 122 LEU H H 1 8.74 . . . . . . . . 122 LEU H . 53469 1 76 . 1 . 1 122 122 LEU C C 13 179.46 . . . . . . . . 122 LEU CO . 53469 1 77 . 1 . 1 122 122 LEU CA C 13 57.41 . . . . . . . . 122 LEU CA . 53469 1 78 . 1 . 1 122 122 LEU CB C 13 42.32 . . . . . . . . 122 LEU CB . 53469 1 79 . 1 . 1 122 122 LEU N N 15 117.52 . . . . . . . . 122 LEU N . 53469 1 80 . 1 . 1 123 123 THR H H 1 8.17 . . . . . . . . 123 THR H . 53469 1 81 . 1 . 1 123 123 THR C C 13 178.56 . . . . . . . . 123 THR CO . 53469 1 82 . 1 . 1 123 123 THR CA C 13 67.12 . . . . . . . . 123 THR CA . 53469 1 83 . 1 . 1 123 123 THR N N 15 117.12 . . . . . . . . 123 THR N . 53469 1 84 . 1 . 1 124 124 GLU H H 1 7.89 . . . . . . . . 124 GLU H . 53469 1 85 . 1 . 1 124 124 GLU C C 13 175.02 . . . . . . . . 124 GLU CO . 53469 1 86 . 1 . 1 124 124 GLU CA C 13 59.42 . . . . . . . . 124 GLU CA . 53469 1 87 . 1 . 1 124 124 GLU N N 15 121.26 . . . . . . . . 124 GLU N . 53469 1 88 . 1 . 1 125 125 ILE H H 1 8.57 . . . . . . . . 125 ILE H . 53469 1 89 . 1 . 1 125 125 ILE C C 13 179.59 . . . . . . . . 125 ILE CO . 53469 1 90 . 1 . 1 125 125 ILE CA C 13 65.8 . . . . . . . . 125 ILE CA . 53469 1 91 . 1 . 1 125 125 ILE N N 15 119.85 . . . . . . . . 125 ILE N . 53469 1 92 . 1 . 1 126 126 ARG H H 1 8.46 . . . . . . . . 126 ARG H . 53469 1 93 . 1 . 1 126 126 ARG CA C 13 60.02 . . . . . . . . 126 ARG CA . 53469 1 94 . 1 . 1 126 126 ARG N N 15 120.14 . . . . . . . . 126 ARG N . 53469 1 95 . 1 . 1 127 127 ASP H H 1 8.82 . . . . . . . . 127 ASP H . 53469 1 96 . 1 . 1 127 127 ASP C C 13 178.89 . . . . . . . . 127 ASP CO . 53469 1 97 . 1 . 1 127 127 ASP CA C 13 57.47 . . . . . . . . 127 ASP CA . 53469 1 98 . 1 . 1 127 127 ASP CB C 13 38.73 . . . . . . . . 127 ASP CB . 53469 1 99 . 1 . 1 127 127 ASP N N 15 119.93 . . . . . . . . 127 ASP N . 53469 1 100 . 1 . 1 128 128 LEU H H 1 8.73 . . . . . . . . 128 LEU H . 53469 1 101 . 1 . 1 128 128 LEU C C 13 179.06 . . . . . . . . 128 LEU CO . 53469 1 102 . 1 . 1 128 128 LEU CA C 13 59.49 . . . . . . . . 128 LEU CA . 53469 1 103 . 1 . 1 128 128 LEU N N 15 121.21 . . . . . . . . 128 LEU N . 53469 1 stop_ save_