data_53314 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53314 _Entry.Title ; MthK pore domain 1H detected ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-08-13 _Entry.Accession_date 2025-08-13 _Entry.Last_release_date 2025-08-13 _Entry.Original_release_date 2025-08-13 _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 Carl Oster . . . 0000-0002-8723-4533 53314 2 Reinier 'de Vries' . . . . 53314 3 Juan Li . . . . 53314 4 Denis Qoraj . . . . 53314 5 Sascha Lange . . . . 53314 6 Chaowei Shi . . . . 53314 7 Wojciech Kopec . . . . 53314 8 Bert 'de Groot' . L. . . 53314 9 Adam Lange . . . . 53314 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53314 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 96 53314 '15N chemical shifts' 25 53314 '1H chemical shifts' 25 53314 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 . . 2025-08-15 . original BMRB . 53314 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53315 'MthK pore domain 13C detection' 53314 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53314 _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 ; Atomistic Mechanism of Calcium-Mediated Inward Rectification of the MthK Potassium Channel by Solid-State NMR and MD Simulations ; _Citation.Status 'in preparation' _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _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 Carl Oster . . . . 53314 1 2 Reinier 'de Vries' . . . . 53314 1 3 Juan Li . . . . 53314 1 4 Denis Qoraj . . . . 53314 1 5 Sascha Lange . . . . 53314 1 6 Chaowei Shi . . . . 53314 1 7 Wojciech Kopec . . . . 53314 1 8 Bert 'de Groot' . L. . . 53314 1 9 Adam Lange . . . . 53314 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53314 _Assembly.ID 1 _Assembly.Name 'MthK pore domain' _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 MthK 1 $entity_1 . . yes native no no . . . 53314 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53314 _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 ; ILLLVLAVIIYGTAGFHFIE GESWTVSLYWTFVTIATVGY GDYSPSTPLGMYFTVTLIVL GIGTFAVAVER ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites yes _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _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 23 ILE . 53314 1 2 24 LEU . 53314 1 3 25 LEU . 53314 1 4 26 LEU . 53314 1 5 27 VAL . 53314 1 6 28 LEU . 53314 1 7 29 ALA . 53314 1 8 30 VAL . 53314 1 9 31 ILE . 53314 1 10 32 ILE . 53314 1 11 33 TYR . 53314 1 12 34 GLY . 53314 1 13 35 THR . 53314 1 14 36 ALA . 53314 1 15 37 GLY . 53314 1 16 38 PHE . 53314 1 17 39 HIS . 53314 1 18 40 PHE . 53314 1 19 41 ILE . 53314 1 20 42 GLU . 53314 1 21 43 GLY . 53314 1 22 44 GLU . 53314 1 23 45 SER . 53314 1 24 46 TRP . 53314 1 25 47 THR . 53314 1 26 48 VAL . 53314 1 27 49 SER . 53314 1 28 50 LEU . 53314 1 29 51 TYR . 53314 1 30 52 TRP . 53314 1 31 53 THR . 53314 1 32 54 PHE . 53314 1 33 55 VAL . 53314 1 34 56 THR . 53314 1 35 57 ILE . 53314 1 36 58 ALA . 53314 1 37 59 THR . 53314 1 38 60 VAL . 53314 1 39 61 GLY . 53314 1 40 62 TYR . 53314 1 41 63 GLY . 53314 1 42 64 ASP . 53314 1 43 65 TYR . 53314 1 44 66 SER . 53314 1 45 67 PRO . 53314 1 46 68 SER . 53314 1 47 69 THR . 53314 1 48 70 PRO . 53314 1 49 71 LEU . 53314 1 50 72 GLY . 53314 1 51 73 MET . 53314 1 52 74 TYR . 53314 1 53 75 PHE . 53314 1 54 76 THR . 53314 1 55 77 VAL . 53314 1 56 78 THR . 53314 1 57 79 LEU . 53314 1 58 80 ILE . 53314 1 59 81 VAL . 53314 1 60 82 LEU . 53314 1 61 83 GLY . 53314 1 62 84 ILE . 53314 1 63 85 GLY . 53314 1 64 86 THR . 53314 1 65 87 PHE . 53314 1 66 88 ALA . 53314 1 67 89 VAL . 53314 1 68 90 ALA . 53314 1 69 91 VAL . 53314 1 70 92 GLU . 53314 1 71 93 ARG . 53314 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 . ILE 1 1 53314 1 . LEU 2 2 53314 1 . LEU 3 3 53314 1 . LEU 4 4 53314 1 . VAL 5 5 53314 1 . LEU 6 6 53314 1 . ALA 7 7 53314 1 . VAL 8 8 53314 1 . ILE 9 9 53314 1 . ILE 10 10 53314 1 . TYR 11 11 53314 1 . GLY 12 12 53314 1 . THR 13 13 53314 1 . ALA 14 14 53314 1 . GLY 15 15 53314 1 . PHE 16 16 53314 1 . HIS 17 17 53314 1 . PHE 18 18 53314 1 . ILE 19 19 53314 1 . GLU 20 20 53314 1 . GLY 21 21 53314 1 . GLU 22 22 53314 1 . SER 23 23 53314 1 . TRP 24 24 53314 1 . THR 25 25 53314 1 . VAL 26 26 53314 1 . SER 27 27 53314 1 . LEU 28 28 53314 1 . TYR 29 29 53314 1 . TRP 30 30 53314 1 . THR 31 31 53314 1 . PHE 32 32 53314 1 . VAL 33 33 53314 1 . THR 34 34 53314 1 . ILE 35 35 53314 1 . ALA 36 36 53314 1 . THR 37 37 53314 1 . VAL 38 38 53314 1 . GLY 39 39 53314 1 . TYR 40 40 53314 1 . GLY 41 41 53314 1 . ASP 42 42 53314 1 . TYR 43 43 53314 1 . SER 44 44 53314 1 . PRO 45 45 53314 1 . SER 46 46 53314 1 . THR 47 47 53314 1 . PRO 48 48 53314 1 . LEU 49 49 53314 1 . GLY 50 50 53314 1 . MET 51 51 53314 1 . TYR 52 52 53314 1 . PHE 53 53 53314 1 . THR 54 54 53314 1 . VAL 55 55 53314 1 . THR 56 56 53314 1 . LEU 57 57 53314 1 . ILE 58 58 53314 1 . VAL 59 59 53314 1 . LEU 60 60 53314 1 . GLY 61 61 53314 1 . ILE 62 62 53314 1 . GLY 63 63 53314 1 . THR 64 64 53314 1 . PHE 65 65 53314 1 . ALA 66 66 53314 1 . VAL 67 67 53314 1 . ALA 68 68 53314 1 . VAL 69 69 53314 1 . GLU 70 70 53314 1 . ARG 71 71 53314 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 53314 _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 . 145262 organism . 'Methanobacterium thermoautotrophicum' 'Methanothermobacter thermautotrophicus' . . Archaea Methanobacteriati Methanothermobacter thermautotrophicus . . . . . . . . . . . . . 53314 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 53314 _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 . . pET21a . . . 53314 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53314 _Sample.ID 1 _Sample.Name 'Sample 1' _Sample.Type solid _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 'MthK pore domain' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 45 30 60 '% w/w' . . . . 53314 1 2 TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 53314 1 3 'ammonium chloride' '[U-100% 15N]' . . . . . . 100 . . mM . . . . 53314 1 4 'calcium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 53314 1 5 'asolectin lipids' 'natural abundance' . . . . . . 40-70 . . '% w/w' . . . . 53314 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 53314 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Conditions 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 . pH 53314 1 pressure 1 . atm 53314 1 temperature 293 . K 53314 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53314 _Software.ID 1 _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 . 53314 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53314 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53314 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53314 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53314 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 53314 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 900 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 53314 _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 '3D (H)CANH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 1 2 '3D (H)CONH' no no no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 1 3 '4D (H)CACONH' no yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 1 4 '4D (H)COCANH' no yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 1 5 '4D (H)CXCANH' no yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 1 6 '4D (H)CXCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53314 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 53314 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '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 0.00 na indirect 0.251449530 . . . . . 53314 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.000000000 . . . . . 53314 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 53314 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 53314 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MthK pore domain' _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 1 '3D (H)CANH' . . . 53314 1 2 '3D (H)CONH' . . . 53314 1 3 '4D (H)CACONH' . . . 53314 1 4 '4D (H)COCANH' . . . 53314 1 5 '4D (H)CXCANH' . . . 53314 1 6 '4D (H)CXCA(CO)NH' . . . 53314 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 . . 53314 1 2 $software_2 . . 53314 1 3 $software_3 . . 53314 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 16 16 PHE C C 13 177.88 . . 1 . . . . . 38 PHE C . 53314 1 2 . 1 . 1 16 16 PHE CA C 13 63.05 . . 1 . . . . . 38 PHE CA . 53314 1 3 . 1 . 1 16 16 PHE CB C 13 38.24 . . 1 . . . . . 38 PHE CB . 53314 1 4 . 1 . 1 17 17 HIS H H 1 7.81 . . 1 . . . . . 39 HIS H . 53314 1 5 . 1 . 1 17 17 HIS C C 13 177.93 . . 1 . . . . . 39 HIS C . 53314 1 6 . 1 . 1 17 17 HIS CA C 13 57.87 . . 1 . . . . . 39 HIS CA . 53314 1 7 . 1 . 1 17 17 HIS CB C 13 26.73 . . 1 . . . . . 39 HIS CB . 53314 1 8 . 1 . 1 17 17 HIS N N 15 115.69 . . 1 . . . . . 39 HIS N . 53314 1 9 . 1 . 1 19 19 ILE C C 13 176.83 . . 1 . . . . . 41 ILE C . 53314 1 10 . 1 . 1 19 19 ILE CA C 13 64.17 . . 1 . . . . . 41 ILE CA . 53314 1 11 . 1 . 1 20 20 GLU H H 1 7.24 . . 1 . . . . . 42 GLU H . 53314 1 12 . 1 . 1 20 20 GLU C C 13 177.66 . . 1 . . . . . 42 GLU C . 53314 1 13 . 1 . 1 20 20 GLU CA C 13 54.99 . . 1 . . . . . 42 GLU CA . 53314 1 14 . 1 . 1 20 20 GLU CB C 13 27.56 . . 1 . . . . . 42 GLU CB . 53314 1 15 . 1 . 1 20 20 GLU CG C 13 35.73 . . 1 . . . . . 42 GLU CG . 53314 1 16 . 1 . 1 20 20 GLU N N 15 114.35 . . 1 . . . . . 42 GLU N . 53314 1 17 . 1 . 1 21 21 GLY H H 1 6.67 . . 1 . . . . . 43 GLY H . 53314 1 18 . 1 . 1 21 21 GLY C C 13 174.79 . . 1 . . . . . 43 GLY C . 53314 1 19 . 1 . 1 21 21 GLY CA C 13 46.04 . . 1 . . . . . 43 GLY CA . 53314 1 20 . 1 . 1 21 21 GLY N N 15 106.59 . . 1 . . . . . 43 GLY N . 53314 1 21 . 1 . 1 22 22 GLU H H 1 5.77 . . 1 . . . . . 44 GLU H . 53314 1 22 . 1 . 1 22 22 GLU C C 13 176.02 . . 1 . . . . . 44 GLU C . 53314 1 23 . 1 . 1 22 22 GLU CA C 13 53.72 . . 1 . . . . . 44 GLU CA . 53314 1 24 . 1 . 1 22 22 GLU CB C 13 29.75 . . 1 . . . . . 44 GLU CB . 53314 1 25 . 1 . 1 22 22 GLU CG C 13 34.18 . . 1 . . . . . 44 GLU CG . 53314 1 26 . 1 . 1 22 22 GLU N N 15 116.06 . . 1 . . . . . 44 GLU N . 53314 1 27 . 1 . 1 23 23 SER H H 1 9.37 . . 1 . . . . . 45 SER H . 53314 1 28 . 1 . 1 23 23 SER C C 13 175.67 . . 1 . . . . . 45 SER C . 53314 1 29 . 1 . 1 23 23 SER CA C 13 57.38 . . 1 . . . . . 45 SER CA . 53314 1 30 . 1 . 1 23 23 SER CB C 13 64.67 . . 1 . . . . . 45 SER CB . 53314 1 31 . 1 . 1 23 23 SER N N 15 117.92 . . 1 . . . . . 45 SER N . 53314 1 32 . 1 . 1 24 24 TRP H H 1 9.16 . . 1 . . . . . 46 TRP H . 53314 1 33 . 1 . 1 24 24 TRP C C 13 177.77 . . 1 . . . . . 46 TRP C . 53314 1 34 . 1 . 1 24 24 TRP CA C 13 61.51 . . 1 . . . . . 46 TRP CA . 53314 1 35 . 1 . 1 24 24 TRP CB C 13 28.14 . . 1 . . . . . 46 TRP CB . 53314 1 36 . 1 . 1 24 24 TRP N N 15 124.88 . . 1 . . . . . 46 TRP N . 53314 1 37 . 1 . 1 25 25 THR H H 1 8.60 . . 1 . . . . . 47 THR H . 53314 1 38 . 1 . 1 25 25 THR C C 13 175.72 . . 1 . . . . . 47 THR C . 53314 1 39 . 1 . 1 25 25 THR CA C 13 67.42 . . 1 . . . . . 47 THR CA . 53314 1 40 . 1 . 1 25 25 THR CB C 13 69.29 . . 1 . . . . . 47 THR CB . 53314 1 41 . 1 . 1 25 25 THR CG2 C 13 20.47 . . 1 . . . . . 47 THR CG . 53314 1 42 . 1 . 1 25 25 THR N N 15 114.83 . . 1 . . . . . 47 THR N . 53314 1 43 . 1 . 1 26 26 VAL H H 1 7.62 . . 1 . . . . . 48 VAL H . 53314 1 44 . 1 . 1 26 26 VAL C C 13 177.54 . . 1 . . . . . 48 VAL C . 53314 1 45 . 1 . 1 26 26 VAL CA C 13 66.05 . . 1 . . . . . 48 VAL CA . 53314 1 46 . 1 . 1 26 26 VAL CB C 13 30.13 . . 1 . . . . . 48 VAL CB . 53314 1 47 . 1 . 1 26 26 VAL CG1 C 13 22.48 . . 1 . . . . . 48 VAL CG1 . 53314 1 48 . 1 . 1 26 26 VAL CG2 C 13 22.48 . . 1 . . . . . 48 VAL CG2 . 53314 1 49 . 1 . 1 26 26 VAL N N 15 120.67 . . 1 . . . . . 48 VAL N . 53314 1 50 . 1 . 1 27 27 SER C C 13 176.27 . . 1 . . . . . 49 SER C . 53314 1 51 . 1 . 1 27 27 SER CA C 13 63.23 . . 1 . . . . . 49 SER CA . 53314 1 52 . 1 . 1 28 28 LEU H H 1 8.63 . . 1 . . . . . 50 LEU H . 53314 1 53 . 1 . 1 28 28 LEU CA C 13 57.53 . . 1 . . . . . 50 LEU CA . 53314 1 54 . 1 . 1 28 28 LEU CB C 13 41.35 . . 1 . . . . . 50 LEU CB . 53314 1 55 . 1 . 1 28 28 LEU N N 15 127.68 . . 1 . . . . . 50 LEU N . 53314 1 56 . 1 . 1 37 37 THR C C 13 171.75 . . 1 . . . . . 59 THR C . 53314 1 57 . 1 . 1 37 37 THR CA C 13 63.55 . . 1 . . . . . 59 THR CA . 53314 1 58 . 1 . 1 37 37 THR CB C 13 67.96 . . 1 . . . . . 59 THR CB . 53314 1 59 . 1 . 1 38 38 VAL C C 13 176.63 . . 1 . . . . . 60 VAL C . 53314 1 60 . 1 . 1 38 38 VAL CA C 13 66.09 . . 1 . . . . . 60 VAL CA . 53314 1 61 . 1 . 1 39 39 GLY H H 1 6.96 . . 1 . . . . . 61 GLY H . 53314 1 62 . 1 . 1 39 39 GLY C C 13 173.28 . . 1 . . . . . 61 GLY C . 53314 1 63 . 1 . 1 39 39 GLY CA C 13 46.75 . . 1 . . . . . 61 GLY CA . 53314 1 64 . 1 . 1 39 39 GLY N N 15 99.63 . . 1 . . . . . 61 GLY N . 53314 1 65 . 1 . 1 40 40 TYR H H 1 5.66 . . 1 . . . . . 62 TYR H . 53314 1 66 . 1 . 1 40 40 TYR C C 13 178.63 . . 1 . . . . . 62 TYR C . 53314 1 67 . 1 . 1 40 40 TYR CA C 13 59.18 . . 1 . . . . . 62 TYR CA . 53314 1 68 . 1 . 1 40 40 TYR CB C 13 38.87 . . 1 . . . . . 62 TYR CB . 53314 1 69 . 1 . 1 40 40 TYR N N 15 110.01 . . 1 . . . . . 62 TYR N . 53314 1 70 . 1 . 1 41 41 GLY H H 1 9.59 . . 1 . . . . . 63 GLY H . 53314 1 71 . 1 . 1 41 41 GLY C C 13 175.22 . . 1 . . . . . 63 GLY C . 53314 1 72 . 1 . 1 41 41 GLY CA C 13 44.64 . . 1 . . . . . 63 GLY CA . 53314 1 73 . 1 . 1 41 41 GLY N N 15 100.86 . . 1 . . . . . 63 GLY N . 53314 1 74 . 1 . 1 42 42 ASP H H 1 9.43 . . 1 . . . . . 64 ASP H . 53314 1 75 . 1 . 1 42 42 ASP C C 13 175.58 . . 1 . . . . . 64 ASP C . 53314 1 76 . 1 . 1 42 42 ASP CA C 13 55.11 . . 1 . . . . . 64 ASP CA . 53314 1 77 . 1 . 1 42 42 ASP CB C 13 35.77 . . 1 . . . . . 64 ASP CB . 53314 1 78 . 1 . 1 42 42 ASP N N 15 120.99 . . 1 . . . . . 64 ASP N . 53314 1 79 . 1 . 1 43 43 TYR H H 1 7.32 . . 1 . . . . . 65 TYR H . 53314 1 80 . 1 . 1 43 43 TYR C C 13 174.19 . . 1 . . . . . 65 TYR C . 53314 1 81 . 1 . 1 43 43 TYR CA C 13 57.37 . . 1 . . . . . 65 TYR CA . 53314 1 82 . 1 . 1 43 43 TYR CB C 13 40.27 . . 1 . . . . . 65 TYR CB . 53314 1 83 . 1 . 1 43 43 TYR N N 15 115.76 . . 1 . . . . . 65 TYR N . 53314 1 84 . 1 . 1 44 44 SER H H 1 8.37 . . 1 . . . . . 66 SER H . 53314 1 85 . 1 . 1 44 44 SER C C 13 169.82 . . 1 . . . . . 66 SER C . 53314 1 86 . 1 . 1 44 44 SER CA C 13 56.60 . . 1 . . . . . 66 SER CA . 53314 1 87 . 1 . 1 44 44 SER CB C 13 60.84 . . 1 . . . . . 66 SER CB . 53314 1 88 . 1 . 1 44 44 SER N N 15 115.18 . . 1 . . . . . 66 SER N . 53314 1 89 . 1 . 1 45 45 PRO C C 13 175.82 . . 1 . . . . . 67 PRO C . 53314 1 90 . 1 . 1 45 45 PRO CA C 13 62.33 . . 1 . . . . . 67 PRO CA . 53314 1 91 . 1 . 1 45 45 PRO CB C 13 31.50 . . 1 . . . . . 67 PRO CB . 53314 1 92 . 1 . 1 46 46 SER H H 1 9.75 . . 1 . . . . . 68 SER H . 53314 1 93 . 1 . 1 46 46 SER C C 13 174.65 . . 1 . . . . . 68 SER C . 53314 1 94 . 1 . 1 46 46 SER CA C 13 58.00 . . 1 . . . . . 68 SER CA . 53314 1 95 . 1 . 1 46 46 SER CB C 13 64.71 . . 1 . . . . . 68 SER CB . 53314 1 96 . 1 . 1 46 46 SER N N 15 115.73 . . 1 . . . . . 68 SER N . 53314 1 97 . 1 . 1 47 47 THR H H 1 8.58 . . 1 . . . . . 69 THR H . 53314 1 98 . 1 . 1 47 47 THR C C 13 173.21 . . 1 . . . . . 69 THR C . 53314 1 99 . 1 . 1 47 47 THR CA C 13 58.57 . . 1 . . . . . 69 THR CA . 53314 1 100 . 1 . 1 47 47 THR CG2 C 13 20.99 . . 1 . . . . . 69 THR CG . 53314 1 101 . 1 . 1 47 47 THR N N 15 115.54 . . 1 . . . . . 69 THR N . 53314 1 102 . 1 . 1 48 48 PRO C C 13 178.24 . . 1 . . . . . 70 PRO C . 53314 1 103 . 1 . 1 48 48 PRO CA C 13 65.84 . . 1 . . . . . 70 PRO CA . 53314 1 104 . 1 . 1 49 49 LEU H H 1 8.70 . . 1 . . . . . 71 LEU H . 53314 1 105 . 1 . 1 49 49 LEU C C 13 178.57 . . 1 . . . . . 71 LEU C . 53314 1 106 . 1 . 1 49 49 LEU CA C 13 58.16 . . 1 . . . . . 71 LEU CA . 53314 1 107 . 1 . 1 49 49 LEU CB C 13 40.22 . . 1 . . . . . 71 LEU CB . 53314 1 108 . 1 . 1 49 49 LEU N N 15 116.51 . . 1 . . . . . 71 LEU N . 53314 1 109 . 1 . 1 50 50 GLY H H 1 8.13 . . 1 . . . . . 72 GLY H . 53314 1 110 . 1 . 1 50 50 GLY C C 13 177.87 . . 1 . . . . . 72 GLY C . 53314 1 111 . 1 . 1 50 50 GLY CA C 13 46.86 . . 1 . . . . . 72 GLY CA . 53314 1 112 . 1 . 1 50 50 GLY N N 15 106.61 . . 1 . . . . . 72 GLY N . 53314 1 113 . 1 . 1 51 51 MET H H 1 8.69 . . 1 . . . . . 73 MET H . 53314 1 114 . 1 . 1 51 51 MET C C 13 177.66 . . 1 . . . . . 73 MET C . 53314 1 115 . 1 . 1 51 51 MET CA C 13 60.72 . . 1 . . . . . 73 MET CA . 53314 1 116 . 1 . 1 51 51 MET CB C 13 30.13 . . 1 . . . . . 73 MET CB . 53314 1 117 . 1 . 1 51 51 MET CG C 13 32.34 . . 1 . . . . . 73 MET CG . 53314 1 118 . 1 . 1 51 51 MET N N 15 126.67 . . 1 . . . . . 73 MET N . 53314 1 119 . 1 . 1 52 52 TYR H H 1 8.34 . . 1 . . . . . 74 TYR H . 53314 1 120 . 1 . 1 52 52 TYR C C 13 178.75 . . 1 . . . . . 74 TYR C . 53314 1 121 . 1 . 1 52 52 TYR CA C 13 63.08 . . 1 . . . . . 74 TYR CA . 53314 1 122 . 1 . 1 52 52 TYR CB C 13 37.57 . . 1 . . . . . 74 TYR CB . 53314 1 123 . 1 . 1 52 52 TYR N N 15 118.11 . . 1 . . . . . 74 TYR N . 53314 1 124 . 1 . 1 53 53 PHE H H 1 9.28 . . 1 . . . . . 75 PHE H . 53314 1 125 . 1 . 1 53 53 PHE CA C 13 60.03 . . 1 . . . . . 75 PHE CA . 53314 1 126 . 1 . 1 53 53 PHE CB C 13 38.14 . . 1 . . . . . 75 PHE CB . 53314 1 127 . 1 . 1 53 53 PHE N N 15 119.74 . . 1 . . . . . 75 PHE N . 53314 1 128 . 1 . 1 64 64 THR C C 13 175.16 . . 1 . . . . . 86 THR C . 53314 1 129 . 1 . 1 64 64 THR CA C 13 66.15 . . 1 . . . . . 86 THR CA . 53314 1 130 . 1 . 1 64 64 THR CB C 13 69.76 . . 1 . . . . . 86 THR CB . 53314 1 131 . 1 . 1 64 64 THR CG2 C 13 21.00 . . 1 . . . . . 86 THR CG . 53314 1 132 . 1 . 1 65 65 PHE H H 1 8.48 . . 1 . . . . . 87 PHE H . 53314 1 133 . 1 . 1 65 65 PHE C C 13 175.55 . . 1 . . . . . 87 PHE C . 53314 1 134 . 1 . 1 65 65 PHE CA C 13 62.11 . . 1 . . . . . 87 PHE CA . 53314 1 135 . 1 . 1 65 65 PHE CB C 13 38.22 . . 1 . . . . . 87 PHE CB . 53314 1 136 . 1 . 1 65 65 PHE N N 15 120.21 . . 1 . . . . . 87 PHE N . 53314 1 137 . 1 . 1 66 66 ALA H H 1 7.81 . . 1 . . . . . 88 ALA H . 53314 1 138 . 1 . 1 66 66 ALA C C 13 180.66 . . 1 . . . . . 88 ALA C . 53314 1 139 . 1 . 1 66 66 ALA CA C 13 55.05 . . 1 . . . . . 88 ALA CA . 53314 1 140 . 1 . 1 66 66 ALA CB C 13 16.94 . . 1 . . . . . 88 ALA CB . 53314 1 141 . 1 . 1 66 66 ALA N N 15 118.71 . . 1 . . . . . 88 ALA N . 53314 1 142 . 1 . 1 67 67 VAL H H 1 7.77 . . 1 . . . . . 89 VAL H . 53314 1 143 . 1 . 1 67 67 VAL C C 13 177.16 . . 1 . . . . . 89 VAL C . 53314 1 144 . 1 . 1 67 67 VAL CA C 13 64.71 . . 1 . . . . . 89 VAL CA . 53314 1 145 . 1 . 1 67 67 VAL CB C 13 33.66 . . 1 . . . . . 89 VAL CB . 53314 1 146 . 1 . 1 67 67 VAL N N 15 116.68 . . 1 . . . . . 89 VAL N . 53314 1 stop_ save_