data_17450 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17450 _Entry.Title ; Solution structure of AS1p-Tar in 10% negatively charged bicelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-09 _Entry.Accession_date 2011-02-09 _Entry.Last_release_date 2011-08-17 _Entry.Original_release_date 2011-08-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Solution structure of AS1p-Tar in 10% negatively charged bicelles' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sofia Unnerstale . . . 17450 2 Gunnar 'von Heijne' . . . 17450 3 Roger Draheim . R. . 17450 4 Lena Maler . . . 17450 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 17450 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HAMP-domain . 17450 'helicity of AS1' . 17450 'membrane-spanning receptors' . 17450 'signal transduction' . 17450 'transmembrane communication' . 17450 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17450 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 116 17450 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 . . 2011-08-17 2011-02-09 original author . 17450 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9G 'BMRB Entry Tracking System' 17450 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17450 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21763270 _Citation.Full_citation . _Citation.Title 'Structural characterization of AS1-membrane interactions from a subset of HAMP domains.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta.' _Citation.Journal_name_full 'Biochimica et biophysica acta' _Citation.Journal_volume 1808 _Citation.Journal_issue 10 _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 2403 _Citation.Page_last 2412 _Citation.Year 2011 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sofia Unnerstale . . . 17450 1 2 Lena Maler . . . 17450 1 3 Roger Draheim . R. . 17450 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17450 _Assembly.ID 1 _Assembly.Name AS1p-TarEc _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 AS1p-TarEc 1 $AS1p-TarEc A . yes native no no . . . 17450 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AS1p-TarEc _Entity.Sf_category entity _Entity.Sf_framecode AS1p-TarEc _Entity.Entry_ID 17450 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AS1p-TarEc _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RMLLTPLAKIIAHIREIAG _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2120.664 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2L9G . "Solution Structure Of As1p-Tar In 10% Negatively Charged Bicelles" . . . . . 100.00 19 100.00 100.00 1.55e-02 . . . . 17450 1 2 no DBJ BAA15702 . "methyl-accepting chemotaxis protein II [Escherichia coli str. K12 substr. W3110]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 3 no DBJ BAB36019 . "methyl-accepting chemotaxis protein II [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 553 100.00 100.00 4.86e-02 . . . . 17450 1 4 no DBJ BAG77645 . "methyl-accepting chemotaxis protein II [Escherichia coli SE11]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 5 no DBJ BAI25977 . "methyl-accepting chemotaxis protein II [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 553 100.00 100.00 5.94e-02 . . . . 17450 1 6 no DBJ BAI30940 . "methyl-accepting chemotaxis protein II [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 553 100.00 100.00 5.15e-02 . . . . 17450 1 7 no EMBL CAP76374 . "Methyl-accepting chemotaxis protein II [Escherichia coli LF82]" . . . . . 100.00 553 100.00 100.00 5.66e-02 . . . . 17450 1 8 no EMBL CAQ32363 . "tar, subunit of MCP-II [Escherichia coli BL21(DE3)]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 9 no EMBL CAQ98826 . "methyl-accepting chemotaxis protein II [Escherichia coli IAI1]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 10 no EMBL CAR03245 . "methyl-accepting chemotaxis protein II [Escherichia coli S88]" . . . . . 100.00 553 100.00 100.00 5.50e-02 . . . . 17450 1 11 no EMBL CAR08345 . "methyl-accepting chemotaxis protein II [Escherichia coli ED1a]" . . . . . 100.00 553 100.00 100.00 5.50e-02 . . . . 17450 1 12 no GB AAA23566 . "methyl-accepting chemotaxis protein II [Escherichia coli]" . . . . . 100.00 553 100.00 100.00 5.10e-02 . . . . 17450 1 13 no GB AAC74956 . "methyl-accepting chemotaxis protein II [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 14 no GB AAG56876 . "methyl-accepting chemotaxis protein II, aspartate sensor receptor [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 553 100.00 100.00 4.72e-02 . . . . 17450 1 15 no GB AAN80760 . "Methyl-accepting chemotaxis protein II [Escherichia coli CFT073]" . . . . . 100.00 560 100.00 100.00 5.17e-02 . . . . 17450 1 16 no GB AAZ87948 . "methyl-accepting chemotaxis protein II [Shigella sonnei Ss046]" . . . . . 100.00 553 100.00 100.00 5.30e-02 . . . . 17450 1 17 no REF NP_310623 . "methyl-accepting chemotaxis protein II [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 553 100.00 100.00 4.86e-02 . . . . 17450 1 18 no REF NP_416400 . "methyl-accepting chemotaxis protein II [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 19 no REF WP_000610393 . "methyl-accepting chemotaxis protein [Escherichia coli]" . . . . . 100.00 524 100.00 100.00 6.16e-02 . . . . 17450 1 20 no REF WP_001178545 . "chemotaxis protein [Shigella dysenteriae]" . . . . . 100.00 326 100.00 100.00 6.05e-02 . . . . 17450 1 21 no REF WP_001178547 . "hypothetical protein [Shigella boydii]" . . . . . 100.00 397 100.00 100.00 5.94e-02 . . . . 17450 1 22 no SP P07017 . "RecName: Full=Methyl-accepting chemotaxis protein II; Short=MCP-II; AltName: Full=Aspartate chemoreceptor protein" . . . . . 100.00 553 100.00 100.00 5.05e-02 . . . . 17450 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ARG . 17450 1 2 2 MET . 17450 1 3 3 LEU . 17450 1 4 4 LEU . 17450 1 5 5 THR . 17450 1 6 6 PRO . 17450 1 7 7 LEU . 17450 1 8 8 ALA . 17450 1 9 9 LYS . 17450 1 10 10 ILE . 17450 1 11 11 ILE . 17450 1 12 12 ALA . 17450 1 13 13 HIS . 17450 1 14 14 ILE . 17450 1 15 15 ARG . 17450 1 16 16 GLU . 17450 1 17 17 ILE . 17450 1 18 18 ALA . 17450 1 19 19 GLY . 17450 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 . ARG 1 1 17450 1 . MET 2 2 17450 1 . LEU 3 3 17450 1 . LEU 4 4 17450 1 . THR 5 5 17450 1 . PRO 6 6 17450 1 . LEU 7 7 17450 1 . ALA 8 8 17450 1 . LYS 9 9 17450 1 . ILE 10 10 17450 1 . ILE 11 11 17450 1 . ALA 12 12 17450 1 . HIS 13 13 17450 1 . ILE 14 14 17450 1 . ARG 15 15 17450 1 . GLU 16 16 17450 1 . ILE 17 17 17450 1 . ALA 18 18 17450 1 . GLY 19 19 17450 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 17450 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $AS1p-TarEc . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 17450 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 17450 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $AS1p-TarEc . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . 'Obtained from PolyPeptide Group (Strasbourg, France) and were used without further purification.' . . 17450 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17450 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM AS1p-TarEc and 300 mM [DMPC/DMPG 9:1]/[DHPC] phospholipid bicelles, q-ratio 0.25, dissolved in 50 mM sodium phosphate buffer, pH 7.2.' _Sample.Aggregate_sample_number . _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 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 17450 1 2 DHPC [U-2H] . . . . . . 240 . . mM . . . . 17450 1 3 DMPC [U-2H] . . . . . . 54 . . mM . . . . 17450 1 4 DMPG [U-2H] . . . . . . 6 . . mM . . . . 17450 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 17450 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17450 1 7 AS1p-TarEc 'natural abundance' . . 1 $AS1p-TarEc . . 2 . . mM . . . . 17450 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 17450 _Sample_condition_list.ID 1 _Sample_condition_list.Details '298 K' 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' 0.05 . M 17450 1 pH 7.2 . pH 17450 1 pressure 1 . atm 17450 1 temperature 298 . K 17450 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17450 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17450 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17450 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17450 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17450 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17450 2 'peak picking' 17450 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17450 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17450 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17450 3 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 17450 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 17450 _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 Bruker Avance . 600 . . . 17450 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 17450 _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 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17450 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17450 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 17450 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.753 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 17450 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 17450 _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 . _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 '2D 1H-1H NOESY' . . . 17450 1 2 '2D 1H-1H TOCSY' . . . 17450 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 1 1 ARG HA H 1 3.848 0.02 . 1 . . . A 1 ARG HA . 17450 1 2 . 1 1 1 1 ARG HB2 H 1 1.957 0.02 . 2 . . . A 1 ARG HB2 . 17450 1 3 . 1 1 1 1 ARG HB3 H 1 1.76 0.02 . 2 . . . A 1 ARG HB3 . 17450 1 4 . 1 1 1 1 ARG HG2 H 1 1.624 0.02 . 2 . . . A 1 ARG HG2 . 17450 1 5 . 1 1 1 1 ARG HG3 H 1 1.581 0.02 . 2 . . . A 1 ARG HG3 . 17450 1 6 . 1 1 1 1 ARG H H 1 8.695 0.02 . 1 . . . A 1 ARG H1 . 17450 1 7 . 1 1 2 2 MET H H 1 8.626 0.02 . 1 . . . A 2 MET H . 17450 1 8 . 1 1 2 2 MET HA H 1 4.287 0.02 . 1 . . . A 2 MET HA . 17450 1 9 . 1 1 2 2 MET HB2 H 1 2.026 0.02 . 2 . . . A 2 MET HB2 . 17450 1 10 . 1 1 2 2 MET HG2 H 1 2.507 0.02 . 2 . . . A 2 MET HG2 . 17450 1 11 . 1 1 2 2 MET HG3 H 1 2.418 0.02 . 2 . . . A 2 MET HG3 . 17450 1 12 . 1 1 3 3 LEU H H 1 7.861 0.02 . 1 . . . A 3 LEU H . 17450 1 13 . 1 1 3 3 LEU HA H 1 4.203 0.02 . 1 . . . A 3 LEU HA . 17450 1 14 . 1 1 3 3 LEU HB2 H 1 1.582 0.02 . 2 . . . A 3 LEU HB2 . 17450 1 15 . 1 1 3 3 LEU HG H 1 1.461 0.02 . 1 . . . A 3 LEU HG . 17450 1 16 . 1 1 3 3 LEU HD11 H 1 0.832 0.02 . 1 . . . A 3 LEU HD11 . 17450 1 17 . 1 1 3 3 LEU HD12 H 1 0.832 0.02 . 1 . . . A 3 LEU HD12 . 17450 1 18 . 1 1 3 3 LEU HD13 H 1 0.832 0.02 . 1 . . . A 3 LEU HD13 . 17450 1 19 . 1 1 3 3 LEU HD21 H 1 0.755 0.02 . 1 . . . A 3 LEU HD21 . 17450 1 20 . 1 1 3 3 LEU HD22 H 1 0.755 0.02 . 1 . . . A 3 LEU HD22 . 17450 1 21 . 1 1 3 3 LEU HD23 H 1 0.755 0.02 . 1 . . . A 3 LEU HD23 . 17450 1 22 . 1 1 4 4 LEU H H 1 7.706 0.02 . 1 . . . A 4 LEU H . 17450 1 23 . 1 1 4 4 LEU HA H 1 4.011 0.02 . 1 . . . A 4 LEU HA . 17450 1 24 . 1 1 4 4 LEU HB2 H 1 1.728 0.02 . 2 . . . A 4 LEU HB2 . 17450 1 25 . 1 1 4 4 LEU HG H 1 1.516 0.02 . 1 . . . A 4 LEU HG . 17450 1 26 . 1 1 4 4 LEU HD11 H 1 0.846 0.02 . 1 . . . A 4 LEU HD11 . 17450 1 27 . 1 1 4 4 LEU HD12 H 1 0.846 0.02 . 1 . . . A 4 LEU HD12 . 17450 1 28 . 1 1 4 4 LEU HD13 H 1 0.846 0.02 . 1 . . . A 4 LEU HD13 . 17450 1 29 . 1 1 4 4 LEU HD21 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 30 . 1 1 4 4 LEU HD22 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 31 . 1 1 4 4 LEU HD23 H 1 0.75 0.02 . 2 . . . A 4 LEU HD21 . 17450 1 32 . 1 1 5 5 THR H H 1 8.072 0.02 . 1 . . . A 5 THR H . 17450 1 33 . 1 1 5 5 THR HA H 1 4.301 0.02 . 1 . . . A 5 THR HA . 17450 1 34 . 1 1 5 5 THR HB H 1 4.106 0.02 . 1 . . . A 5 THR HB . 17450 1 35 . 1 1 5 5 THR HG21 H 1 1.167 0.02 . 1 . . . A 5 THR HG21 . 17450 1 36 . 1 1 5 5 THR HG22 H 1 1.167 0.02 . 1 . . . A 5 THR HG22 . 17450 1 37 . 1 1 5 5 THR HG23 H 1 1.167 0.02 . 1 . . . A 5 THR HG23 . 17450 1 38 . 1 1 6 6 PRO HB3 H 1 2.074 0.02 . 2 . . . A 6 PRO HB3 . 17450 1 39 . 1 1 6 6 PRO HD2 H 1 3.701 0.02 . 2 . . . A 6 PRO HD2 . 17450 1 40 . 1 1 7 7 LEU H H 1 7.482 0.02 . 1 . . . A 7 LEU H . 17450 1 41 . 1 1 7 7 LEU HA H 1 3.989 0.02 . 1 . . . A 7 LEU HA . 17450 1 42 . 1 1 7 7 LEU HB2 H 1 1.683 0.02 . 2 . . . A 7 LEU HB2 . 17450 1 43 . 1 1 7 7 LEU HD11 H 1 0.794 0.02 . 1 . . . A 7 LEU HD11 . 17450 1 44 . 1 1 7 7 LEU HD12 H 1 0.794 0.02 . 1 . . . A 7 LEU HD12 . 17450 1 45 . 1 1 7 7 LEU HD13 H 1 0.794 0.02 . 1 . . . A 7 LEU HD13 . 17450 1 46 . 1 1 7 7 LEU HD21 H 1 0.753 0.02 . 1 . . . A 7 LEU HD21 . 17450 1 47 . 1 1 7 7 LEU HD22 H 1 0.753 0.02 . 1 . . . A 7 LEU HD22 . 17450 1 48 . 1 1 7 7 LEU HD23 H 1 0.753 0.02 . 1 . . . A 7 LEU HD23 . 17450 1 49 . 1 1 8 8 ALA H H 1 8.24 0.02 . 1 . . . A 8 ALA H . 17450 1 50 . 1 1 8 8 ALA HA H 1 3.808 0.02 . 1 . . . A 8 ALA HA . 17450 1 51 . 1 1 8 8 ALA HB1 H 1 1.464 0.02 . 1 . . . A 8 ALA HB1 . 17450 1 52 . 1 1 8 8 ALA HB2 H 1 1.464 0.02 . 1 . . . A 8 ALA HB2 . 17450 1 53 . 1 1 8 8 ALA HB3 H 1 1.464 0.02 . 1 . . . A 8 ALA HB3 . 17450 1 54 . 1 1 9 9 LYS H H 1 7.809 0.02 . 1 . . . A 9 LYS H . 17450 1 55 . 1 1 9 9 LYS HA H 1 3.982 0.02 . 1 . . . A 9 LYS HA . 17450 1 56 . 1 1 9 9 LYS HB2 H 1 1.889 0.02 . 2 . . . A 9 LYS HB2 . 17450 1 57 . 1 1 9 9 LYS HG2 H 1 1.539 0.02 . 2 . . . A 9 LYS HG2 . 17450 1 58 . 1 1 9 9 LYS HD2 H 1 1.784 0.02 . 2 . . . A 9 LYS HD2 . 17450 1 59 . 1 1 10 10 ILE H H 1 7.854 0.02 . 1 . . . A 10 ILE H . 17450 1 60 . 1 1 10 10 ILE HA H 1 3.733 0.02 . 1 . . . A 10 ILE HA . 17450 1 61 . 1 1 10 10 ILE HG13 H 1 1.016 0.02 . 2 . . . A 10 ILE HG13 . 17450 1 62 . 1 1 10 10 ILE HG21 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 63 . 1 1 10 10 ILE HG22 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 64 . 1 1 10 10 ILE HG23 H 1 0.831 0.02 . 1 . . . A 10 ILE HG21 . 17450 1 65 . 1 1 10 10 ILE HD11 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 66 . 1 1 10 10 ILE HD12 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 67 . 1 1 10 10 ILE HD13 H 1 0.755 0.02 . 1 . . . A 10 ILE HD11 . 17450 1 68 . 1 1 11 11 ILE H H 1 8.206 0.02 . 1 . . . A 11 ILE H . 17450 1 69 . 1 1 11 11 ILE HA H 1 3.805 0.02 . 1 . . . A 11 ILE HA . 17450 1 70 . 1 1 11 11 ILE HG13 H 1 1.012 0.02 . 2 . . . A 11 ILE HG13 . 17450 1 71 . 1 1 11 11 ILE HG21 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 72 . 1 1 11 11 ILE HG22 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 73 . 1 1 11 11 ILE HG23 H 1 0.787 0.02 . 1 . . . A 11 ILE HG21 . 17450 1 74 . 1 1 11 11 ILE HD11 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 75 . 1 1 11 11 ILE HD12 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 76 . 1 1 11 11 ILE HD13 H 1 0.711 0.02 . 1 . . . A 11 ILE HD11 . 17450 1 77 . 1 1 12 12 ALA H H 1 8.016 0.02 . 1 . . . A 12 ALA H . 17450 1 78 . 1 1 12 12 ALA HA H 1 3.978 0.02 . 1 . . . A 12 ALA HA . 17450 1 79 . 1 1 12 12 ALA HB1 H 1 1.4 0.02 . 1 . . . A 12 ALA HB1 . 17450 1 80 . 1 1 12 12 ALA HB2 H 1 1.4 0.02 . 1 . . . A 12 ALA HB2 . 17450 1 81 . 1 1 12 12 ALA HB3 H 1 1.4 0.02 . 1 . . . A 12 ALA HB3 . 17450 1 82 . 1 1 13 13 HIS H H 1 7.85 0.02 . 1 . . . A 13 HIS H . 17450 1 83 . 1 1 13 13 HIS HA H 1 4.494 0.02 . 1 . . . A 13 HIS HA . 17450 1 84 . 1 1 14 14 ILE H H 1 8.206 0.02 . 1 . . . A 14 ILE H . 17450 1 85 . 1 1 14 14 ILE HA H 1 3.804 0.02 . 1 . . . A 14 ILE HA . 17450 1 86 . 1 1 14 14 ILE HG13 H 1 1.012 0.02 . 2 . . . A 14 ILE HG13 . 17450 1 87 . 1 1 14 14 ILE HG21 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 88 . 1 1 14 14 ILE HG22 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 89 . 1 1 14 14 ILE HG23 H 1 0.787 0.02 . 1 . . . A 14 ILE HG21 . 17450 1 90 . 1 1 14 14 ILE HD11 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 91 . 1 1 14 14 ILE HD12 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 92 . 1 1 14 14 ILE HD13 H 1 0.71 0.02 . 1 . . . A 14 ILE HD11 . 17450 1 93 . 1 1 16 16 GLU H H 1 7.672 0.02 . 1 . . . A 16 GLU H . 17450 1 94 . 1 1 16 16 GLU HA H 1 3.965 0.02 . 1 . . . A 16 GLU HA . 17450 1 95 . 1 1 16 16 GLU HB2 H 1 2.107 0.02 . 2 . . . A 16 GLU HB2 . 17450 1 96 . 1 1 16 16 GLU HB3 H 1 2.051 0.02 . 2 . . . A 16 GLU HB3 . 17450 1 97 . 1 1 16 16 GLU HG2 H 1 2.302 0.02 . 2 . . . A 16 GLU HG2 . 17450 1 98 . 1 1 17 17 ILE H H 1 7.692 0.02 . 1 . . . A 17 ILE H . 17450 1 99 . 1 1 17 17 ILE HA H 1 3.838 0.02 . 1 . . . A 17 ILE HA . 17450 1 100 . 1 1 17 17 ILE HB H 1 1.82 0.02 . 1 . . . A 17 ILE HB . 17450 1 101 . 1 1 17 17 ILE HG12 H 1 1.414 0.02 . 2 . . . A 17 ILE HG12 . 17450 1 102 . 1 1 17 17 ILE HG13 H 1 1.122 0.02 . 2 . . . A 17 ILE HG13 . 17450 1 103 . 1 1 17 17 ILE HG21 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 104 . 1 1 17 17 ILE HG22 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 105 . 1 1 17 17 ILE HG23 H 1 0.751 0.02 . 1 . . . A 17 ILE HG21 . 17450 1 106 . 1 1 17 17 ILE HD11 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 107 . 1 1 17 17 ILE HD12 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 108 . 1 1 17 17 ILE HD13 H 1 0.651 0.02 . 1 . . . A 17 ILE HD11 . 17450 1 109 . 1 1 18 18 ALA H H 1 8.041 0.02 . 1 . . . A 18 ALA H . 17450 1 110 . 1 1 18 18 ALA HA H 1 4.098 0.02 . 1 . . . A 18 ALA HA . 17450 1 111 . 1 1 18 18 ALA HB1 H 1 1.301 0.02 . 1 . . . A 18 ALA HB1 . 17450 1 112 . 1 1 18 18 ALA HB2 H 1 1.301 0.02 . 1 . . . A 18 ALA HB2 . 17450 1 113 . 1 1 18 18 ALA HB3 H 1 1.301 0.02 . 1 . . . A 18 ALA HB3 . 17450 1 114 . 1 1 19 19 GLY H H 1 7.646 0.02 . 1 . . . A 19 GLY H . 17450 1 115 . 1 1 19 19 GLY HA2 H 1 3.803 0.02 . 2 . . . A 19 GLY HA2 . 17450 1 116 . 1 1 19 19 GLY HA3 H 1 3.769 0.02 . 2 . . . A 19 GLY HA3 . 17450 1 stop_ save_