data_11550 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11550 _Entry.Title ; Active-Site Structure of the Thermophilic Foc-Subunit Ring in Membranes Elucidated by Solid-State NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-10 _Entry.Accession_date 2014-02-11 _Entry.Last_release_date 2014-02-11 _Entry.Original_release_date 2014-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Details 'Thermophilic Foc-Subunit Ring in Membranes' _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 Su-Jin Kang . . . . 11550 2 Todokoro Yasuto . . . . 11550 3 Hideo Akustu . . . . 11550 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11550 spectral_peak_list 4 11550 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 11550 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 . . 2017-08-03 . original BMRB . 11550 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11550 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bpj.2013.12.005 _Citation.PubMed_ID 24461014 _Citation.Full_citation . _Citation.Title ; Active-site structure of the thermophilic foc-subunit ring in membranes elucidated by solid-state NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys J.' _Citation.Journal_name_full . _Citation.Journal_volume 106 _Citation.Journal_issue 2 _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 390 _Citation.Page_last 398 _Citation.Year 2014 _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 Su-Jin Kang . . . . 11550 1 2 Todokoro Yasuto . . . . 11550 1 3 Yumen Ikuko . . . . 11550 1 4 Shen Bo . . . . 11550 1 5 Iwasaki Iku . . . . 11550 1 6 Suzuki Toshiharu . . . . 11550 1 7 Miyagi Atsushi . . . . 11550 1 8 Yoshida Masasuke . . . . 11550 1 9 Fujiwara Toshimichi . . . . 11550 1 10 Hideo Akutsu . . . . 11550 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11550 _Assembly.ID 1 _Assembly.Name 'thermophilic Fo subunit c ring in membranes' _Assembly.BMRB_code . _Assembly.Number_of_components 10 _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 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 Foc-subunit_1 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 2 Foc-subunit_2 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 3 Foc-subunit_3 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 4 Foc-subunit_4 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 5 Foc-subunit_5 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 6 Foc-subunit_6 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 7 Foc-subunit_7 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 8 Foc-subunit_8 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 9 Foc-subunit_9 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 10 Foc-subunit_10 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase A . yes native no no . . . 11550 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_subunit_c_of_thermophilic_FoF1_ATP_synthase _Entity.Sf_category entity _Entity.Sf_framecode subunit_c_of_thermophilic_FoF1_ATP_synthase _Entity.Entry_ID 11550 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'subunit c of thermophilic FoF1 ATP synthase' _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 ; MHLGVLAAAIAVGLGALGAG IGNGLIVSRTIEGIARQPEL RPVLQTTMFIGVALVEALPI IGVVFSFIYLGR ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 1 MET . 11550 1 2 2 HIS . 11550 1 3 3 LEU . 11550 1 4 4 GLY . 11550 1 5 5 VAL . 11550 1 6 6 LEU . 11550 1 7 7 ALA . 11550 1 8 8 ALA . 11550 1 9 9 ALA . 11550 1 10 10 ILE . 11550 1 11 11 ALA . 11550 1 12 12 VAL . 11550 1 13 13 GLY . 11550 1 14 14 LEU . 11550 1 15 15 GLY . 11550 1 16 16 ALA . 11550 1 17 17 LEU . 11550 1 18 18 GLY . 11550 1 19 19 ALA . 11550 1 20 20 GLY . 11550 1 21 21 ILE . 11550 1 22 22 GLY . 11550 1 23 23 ASN . 11550 1 24 24 GLY . 11550 1 25 25 LEU . 11550 1 26 26 ILE . 11550 1 27 27 VAL . 11550 1 28 28 SER . 11550 1 29 29 ARG . 11550 1 30 30 THR . 11550 1 31 31 ILE . 11550 1 32 32 GLU . 11550 1 33 33 GLY . 11550 1 34 34 ILE . 11550 1 35 35 ALA . 11550 1 36 36 ARG . 11550 1 37 37 GLN . 11550 1 38 38 PRO . 11550 1 39 39 GLU . 11550 1 40 40 LEU . 11550 1 41 41 ARG . 11550 1 42 42 PRO . 11550 1 43 43 VAL . 11550 1 44 44 LEU . 11550 1 45 45 GLN . 11550 1 46 46 THR . 11550 1 47 47 THR . 11550 1 48 48 MET . 11550 1 49 49 PHE . 11550 1 50 50 ILE . 11550 1 51 51 GLY . 11550 1 52 52 VAL . 11550 1 53 53 ALA . 11550 1 54 54 LEU . 11550 1 55 55 VAL . 11550 1 56 56 GLU . 11550 1 57 57 ALA . 11550 1 58 58 LEU . 11550 1 59 59 PRO . 11550 1 60 60 ILE . 11550 1 61 61 ILE . 11550 1 62 62 GLY . 11550 1 63 63 VAL . 11550 1 64 64 VAL . 11550 1 65 65 PHE . 11550 1 66 66 SER . 11550 1 67 67 PHE . 11550 1 68 68 ILE . 11550 1 69 69 TYR . 11550 1 70 70 LEU . 11550 1 71 71 GLY . 11550 1 72 72 ARG . 11550 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 11550 1 . HIS 2 2 11550 1 . LEU 3 3 11550 1 . GLY 4 4 11550 1 . VAL 5 5 11550 1 . LEU 6 6 11550 1 . ALA 7 7 11550 1 . ALA 8 8 11550 1 . ALA 9 9 11550 1 . ILE 10 10 11550 1 . ALA 11 11 11550 1 . VAL 12 12 11550 1 . GLY 13 13 11550 1 . LEU 14 14 11550 1 . GLY 15 15 11550 1 . ALA 16 16 11550 1 . LEU 17 17 11550 1 . GLY 18 18 11550 1 . ALA 19 19 11550 1 . GLY 20 20 11550 1 . ILE 21 21 11550 1 . GLY 22 22 11550 1 . ASN 23 23 11550 1 . GLY 24 24 11550 1 . LEU 25 25 11550 1 . ILE 26 26 11550 1 . VAL 27 27 11550 1 . SER 28 28 11550 1 . ARG 29 29 11550 1 . THR 30 30 11550 1 . ILE 31 31 11550 1 . GLU 32 32 11550 1 . GLY 33 33 11550 1 . ILE 34 34 11550 1 . ALA 35 35 11550 1 . ARG 36 36 11550 1 . GLN 37 37 11550 1 . PRO 38 38 11550 1 . GLU 39 39 11550 1 . LEU 40 40 11550 1 . ARG 41 41 11550 1 . PRO 42 42 11550 1 . VAL 43 43 11550 1 . LEU 44 44 11550 1 . GLN 45 45 11550 1 . THR 46 46 11550 1 . THR 47 47 11550 1 . MET 48 48 11550 1 . PHE 49 49 11550 1 . ILE 50 50 11550 1 . GLY 51 51 11550 1 . VAL 52 52 11550 1 . ALA 53 53 11550 1 . LEU 54 54 11550 1 . VAL 55 55 11550 1 . GLU 56 56 11550 1 . ALA 57 57 11550 1 . LEU 58 58 11550 1 . PRO 59 59 11550 1 . ILE 60 60 11550 1 . ILE 61 61 11550 1 . GLY 62 62 11550 1 . VAL 63 63 11550 1 . VAL 64 64 11550 1 . PHE 65 65 11550 1 . SER 66 66 11550 1 . PHE 67 67 11550 1 . ILE 68 68 11550 1 . TYR 69 69 11550 1 . LEU 70 70 11550 1 . GLY 71 71 11550 1 . ARG 72 72 11550 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 11550 _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 $subunit_c_of_thermophilic_FoF1_ATP_synthase . 2334 organism . 'Bacillus sp. PS3' 'Bacillus sp. PS3' . . Bacteria . Bacillus . . . . . . . . . . . . . . 11550 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 11550 _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 $subunit_c_of_thermophilic_FoF1_ATP_synthase . 'recombinant technology' 'wheat germ - cell free' 'bread wheat' . 4565 Triticum aestivum . . . . . . pZA01MCS-SP6P . . . 11550 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11550 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'solid-state NMR sample in dimyristoyl phosphatidylcholine membrane' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'thermophilic Foc-subunit ring' '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $subunit_c_of_thermophilic_FoF1_ATP_synthase . protein 2.8 . . mg . . . . 11550 1 2 D2O . . . . . . solvent 100 . . % . . . . 11550 1 3 Tris-DCl . . . . . . buffer 10 . . mM . . . . 11550 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 11550 _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 'ionic strength' 0.010 . M 11550 1 pH 7.5 . pH 11550 1 pressure 1 . atm 11550 1 temperature 298 . K 11550 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11550 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11550 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11550 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11550 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11550 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model infinity-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 11550 _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 Varian infinity-plus . 700 . . . 11550 1 2 spectrometer_2 Varian infinity-plus . 600 . . . 11550 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 11550 _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 DARR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11550 1 2 DARR no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11550 1 3 "Cai+1-(C'Ca) correlation" no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11550 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11550 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantan 'methine carbon' . . . . ppm 40.5 external direct 1.0 . . . . . 11550 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_chem_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list _Assigned_chem_shift_list.Entry_ID 11550 _Assigned_chem_shift_list.ID 1 _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 $chemical_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 ; _Systematic_chem_shift_offset: SAIL isotope labeling: all ASN CA: 0.04 all ASN CB: 0.27 all GLU CA: 0.07 all GLU CB: 0.40 all GLU CG: 0.35 ; _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 DARR 1 $sample_1 solid 11550 1 2 "Cai+1-(C'Ca) correlation" 1 $sample_1 solid 11550 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 23 23 ASN C C 13 178.2 0.3 . 1 . . . . 23 ASN C . 11550 1 2 . 1 1 23 23 ASN CA C 13 55.3 0.3 . 1 . . . . 23 ASN CA . 11550 1 3 . 1 1 23 23 ASN CB C 13 36.9 0.4 . 1 . . . . 23 ASN CB . 11550 1 4 . 1 1 23 23 ASN CG C 13 170.7 0.5 . 1 . . . . 23 ASN CG . 11550 1 5 . 1 1 32 32 GLU C C 13 178.9 0.3 . 1 . . . . 32 GLU C . 11550 1 6 . 1 1 32 32 GLU CA C 13 58.4 0.3 . 1 . . . . 32 GLU CA . 11550 1 7 . 1 1 32 32 GLU CB C 13 30.0 0.5 . 1 . . . . 32 GLU CB . 11550 1 8 . 1 1 32 32 GLU CD C 13 183.1 0.5 . 1 . . . . 32 GLU CD . 11550 1 9 . 1 1 32 32 GLU CG C 13 34.5 0.3 . 1 . . . . 32 GLU CG . 11550 1 10 . 1 1 39 39 GLU C C 13 177.8 0.4 . 1 . . . . 39 GLU C . 11550 1 11 . 1 1 39 39 GLU CA C 13 57.8 0.2 . 1 . . . . 39 GLU CA . 11550 1 12 . 1 1 39 39 GLU CB C 13 30.7 0.6 . 1 . . . . 39 GLU CB . 11550 1 13 . 1 1 39 39 GLU CD C 13 182.6 0.3 . 1 . . . . 39 GLU CD . 11550 1 14 . 1 1 39 39 GLU CG C 13 35.8 0.2 . 1 . . . . 39 GLU CG . 11550 1 15 . 1 1 56 56 GLU C C 13 177.6 0.4 . 1 . . . . 56 GLU C . 11550 1 16 . 1 1 56 56 GLU CA C 13 57.3 0.4 . 1 . . . . 56 GLU CA . 11550 1 17 . 1 1 56 56 GLU CB C 13 27.4 0.6 . 1 . . . . 56 GLU CB . 11550 1 18 . 1 1 56 56 GLU CD C 13 174.5 0.7 . 1 . . . . 56 GLU CD . 11550 1 19 . 1 1 56 56 GLU CG C 13 31.0 1.1 . 1 . . . . 56 GLU CG . 11550 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 11550 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name DARR _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 23Nca-cb 55.3 36.9 N23cg-cb 169.950 36.9 N23co-ca 177.694 55.3 N23co-ca 170.025 55.3 N23co-cb 177.694 36.9 E32cd-cg 182.204 34.5 E39cd-cg 181.377 35.8 E56cd-cg 173.333 31.0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 1 2 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 11550 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name DARR _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 23Nca-cb 55.3 36.9 23Ncb-ca 36.9 55.3 23Ncg-ca 170.540 55.3 23Ncg-cb 170.474 36.9 23Ncg-co 170.540 178.248 23Nco-ca 178.281 55.455 23Nco-cb 178.215 36.9 32Eca-cb 58.4 30.0 32Ecb-ca 30.0 58.4 32Ecd-ca 182.912 58.4 32Ecd-cg 182.912 34.5 32Ecg-ca 34.449 58.4 32Eco-ca 178.612 58.4 32Eco-cb 178.545 30.0 32Eco-cg 178.744 34.5 39Ecb-ca 30.7 57.8 39Ecd-cg 182.184 35.8 39Eco-ca 177.421 57.8 39Eco-cb 177.487 30.7 39Eco-cg 177.487 35.8 56Eca-cb 57.3 27.4 56Ecb-ca 27.4 57.3 56Ecd-ca 174.708 57.3 56Ecd-cb 174.774 27.4 56Ecd-cg 174.708 31.0 56Eco-ca 177.090 57.3 56Eco-cb 177.156 27.4 56Eco-cg 177.156 31.0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 2 2 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 11550 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name DARR _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 N23cb-ca 36.9 55.3 N23cg-ca 170.852 55.3 N23cg-cb 170.852 36.9 E32cb-ca 30.0 58.4 E32cd-cb 183.414 30.0 E32cd-cg 183.414 34.5 E32cg-ca 34.451 58.4 E32co-cb 179.060 30.0 E56cb-ca 27.4 57.3 E56cd-ca 174.849 57.3 E56cg-ca 31.0 57.3 E56co-cb 177.704 27.4 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Ca, Cb, Cg, Cd, Co' . . 70000 . . . . 11550 3 2 C 13 'Ca, Cb, Cg, Cd, Co' . . 70000 . . . . 11550 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 11550 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name DARR _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 23Nca-cb 55.3 36.9 23Ncg-cb 170.424 36.9 23Ncg-56Ecb 170.587 27.4 23Ncg-56Ecg 170.342 31.0 23Nco-ca 170.424 55.3 23Nco-cg 178.274 170.628 32Eca-cb 58.4 30.0 32Eca-cg 58.4 34.5 56Eca-cb 57.3 27.4 56Ecd-23Ncg 174.513 170.546 56Ecd-cb 174.840 27.4 56Ecd-cg 174.840 31.0 ; loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 4 2 C 13 'Ca, Cb, Cg, Cd, Co' . . 100000 . . . . 11550 4 stop_ save_