data_18658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18658 _Entry.Title ; NMR solution structure of peptide a2N(1-17) from Mus musculus V-ATPase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-14 _Entry.Accession_date 2012-08-14 _Entry.Last_release_date . _Entry.Original_release_date . _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 . _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 'Phat Vinh' Dip . . . 18658 2 Gerhard Gruber . . . 18658 3 Vladimir Marshansky . . . 18658 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' . 18658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 18658 'Mus musculus' . 18658 'subunit a' . 18658 V-ATPase . 18658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 96 18658 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 2 . . 2013-03-25 2013-01-17 update BMRB 'update entry citation' 18658 1 . . 2013-01-18 2013-01-17 original author 'original release' 18658 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LX4 'BMRB Entry Tracking System' 18658 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18658 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23288846 _Citation.Full_citation . _Citation.Title 'The N Termini of a-Subunit Isoforms Are Involved in Signaling between Vacuolar H+-ATPase (V-ATPase) and Cytohesin-2.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 8 _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 5896 _Citation.Page_last 5913 _Citation.Year 2013 _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 Hiroyuki Hosokawa . . . 18658 1 2 'Phat Vinh' Dip . . . 18658 1 3 Maria Merkulova . . . 18658 1 4 Anastasia Bakulina . . . 18658 1 5 Zhenjie Zhuang . . . 18658 1 6 Ashok Khatri . . . 18658 1 7 Xiaoying Jian . . . 18658 1 8 Shawn Keating . M. . 18658 1 9 Stephanie Bueler . A. . 18658 1 10 John Rubinstein . L. . 18658 1 11 Paul Randazzo . A. . 18658 1 12 Dennis Ausiello . A. . 18658 1 13 Gerhard Gruber . . . 18658 1 14 Vladimir Marshansky . . . 18658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18658 _Assembly.ID 1 _Assembly.Name 'peptide a2N(1-17) from Mus musculus V-ATPase' _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 'peptide a2N(1-17) from Mus musculus V-ATPase' 1 $a2N(1-17) A . yes native no no . . . 18658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_a2N(1-17) _Entity.Sf_category entity _Entity.Sf_framecode a2N(1-17) _Entity.Entry_ID 18658 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name a2N(1-17) _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 MGSLFRSESMCLAQLFL _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 17 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1934.332 _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 2LX4 . "Nmr Solution Structure Of Peptide A2n(1-17) From Mus Musculus V-atpase" . . . . . 100.00 17 100.00 100.00 2.88e-01 . . . . 18658 1 2 no DBJ BAA93007 . "a2 subunit of vacuolar-adenosine triphosphatase [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 3 no DBJ BAE33017 . "unnamed protein product [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 4 no EMBL CAA38968 . "unnamed protein product [Mus musculus]" . . . . . 100.00 855 100.00 100.00 9.94e-01 . . . . 18658 1 5 no GB AAA39336 . "immune suppressor [Mus musculus]" . . . . . 100.00 855 100.00 100.00 9.94e-01 . . . . 18658 1 6 no GB AAF59921 . "vacuolar proton-translocating ATPase 100 kDa subunit isoform a2 [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 7 no GB AAI08992 . "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 8 no GB AAI08993 . "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 9 no GB AAI12906 . "ATPase, H+ transporting, lysosomal V0 subunit A2 [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 10 no REF NP_035726 . "V-type proton ATPase 116 kDa subunit a isoform 2 [Mus musculus]" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 11 no REF NP_446227 . "V-type proton ATPase 116 kDa subunit a isoform 2 [Rattus norvegicus]" . . . . . 100.00 856 100.00 100.00 1.00e+00 . . . . 18658 1 12 no REF XP_003420372 . "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Loxodonta africana]" . . . . . 100.00 855 100.00 100.00 8.79e-01 . . . . 18658 1 13 no REF XP_004385053 . "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Trichechus manatus latirostris]" . . . . . 100.00 855 100.00 100.00 8.39e-01 . . . . 18658 1 14 no REF XP_004668552 . "PREDICTED: V-type proton ATPase 116 kDa subunit a isoform 2 [Jaculus jaculus]" . . . . . 100.00 856 100.00 100.00 9.66e-01 . . . . 18658 1 15 no SP P15920 . "RecName: Full=V-type proton ATPase 116 kDa subunit a isoform 2; Short=V-ATPase 116 kDa isoform a2; AltName: Full=Immune suppres" . . . . . 100.00 856 100.00 100.00 9.85e-01 . . . . 18658 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 18658 1 2 . GLY . 18658 1 3 . SER . 18658 1 4 . LEU . 18658 1 5 . PHE . 18658 1 6 . ARG . 18658 1 7 . SER . 18658 1 8 . GLU . 18658 1 9 . SER . 18658 1 10 . MET . 18658 1 11 . CYS . 18658 1 12 . LEU . 18658 1 13 . ALA . 18658 1 14 . GLN . 18658 1 15 . LEU . 18658 1 16 . PHE . 18658 1 17 . LEU . 18658 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 18658 1 . GLY 2 2 18658 1 . SER 3 3 18658 1 . LEU 4 4 18658 1 . PHE 5 5 18658 1 . ARG 6 6 18658 1 . SER 7 7 18658 1 . GLU 8 8 18658 1 . SER 9 9 18658 1 . MET 10 10 18658 1 . CYS 11 11 18658 1 . LEU 12 12 18658 1 . ALA 13 13 18658 1 . GLN 14 14 18658 1 . LEU 15 15 18658 1 . PHE 16 16 18658 1 . LEU 17 17 18658 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 18658 _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 $a2N(1-17) . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 18658 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 18658 _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 $a2N(1-17) . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18658 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18658 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 a2N(1-17) 'natural abundance' . . 1 $a2N(1-17) . . 2 . . mM . . . . 18658 1 2 TFE '[U-99% 2H]' . . . . . . 50 . . % . . . . 18658 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 18658 1 4 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 18658 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 18658 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.5 . pH 18658 1 pressure 1 . atm 18658 1 temperature 298 . K 18658 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18658 _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' . . 18658 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18658 1 processing 18658 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18658 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18658 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18658 2 'chemical shift calculation' 18658 2 'data analysis' 18658 2 'peak picking' 18658 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18658 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18658 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 18658 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18658 _Software.ID 4 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18658 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18658 4 'structure solution' 18658 4 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 18658 _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 18658 _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 . . . 18658 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 18658 _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 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18658 1 2 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18658 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18658 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 18658 _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18658 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 18658 _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 TOCSY' . . . 18658 1 2 '2D 1H-1H NOESY' . . . 18658 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 MET H H 1 8.286 0.002 . 1 . . . A 1 MET H1 . 18658 1 2 . 1 1 1 1 MET HA H 1 4.379 0.000 . 1 . . . A 1 MET HA . 18658 1 3 . 1 1 1 1 MET HB2 H 1 2.120 0.004 . 2 . . . A 1 MET HB2 . 18658 1 4 . 1 1 1 1 MET HB3 H 1 2.052 0.000 . 2 . . . A 1 MET HB3 . 18658 1 5 . 1 1 1 1 MET HG2 H 1 2.607 0.001 . 2 . . . A 1 MET HG2 . 18658 1 6 . 1 1 2 2 GLY H H 1 8.461 0.001 . 1 . . . A 2 GLY H . 18658 1 7 . 1 1 2 2 GLY HA2 H 1 4.053 0.002 . 2 . . . A 2 GLY HA2 . 18658 1 8 . 1 1 2 2 GLY HA3 H 1 3.974 0.005 . 2 . . . A 2 GLY HA3 . 18658 1 9 . 1 1 3 3 SER H H 1 8.075 0.003 . 1 . . . A 3 SER H . 18658 1 10 . 1 1 3 3 SER HA H 1 4.397 0.002 . 1 . . . A 3 SER HA . 18658 1 11 . 1 1 3 3 SER HB2 H 1 4.039 0.000 . 2 . . . A 3 SER HB2 . 18658 1 12 . 1 1 3 3 SER HB3 H 1 3.974 0.003 . 2 . . . A 3 SER HB3 . 18658 1 13 . 1 1 4 4 LEU H H 1 7.915 0.004 . 1 . . . A 4 LEU H . 18658 1 14 . 1 1 4 4 LEU HA H 1 4.258 0.002 . 1 . . . A 4 LEU HA . 18658 1 15 . 1 1 4 4 LEU HB2 H 1 1.636 0.001 . 2 . . . A 4 LEU HB2 . 18658 1 16 . 1 1 4 4 LEU HB3 H 1 1.565 0.000 . 2 . . . A 4 LEU HB3 . 18658 1 17 . 1 1 4 4 LEU HD11 H 1 0.946 0.009 . 2 . . . A 4 LEU HD11 . 18658 1 18 . 1 1 4 4 LEU HD12 H 1 0.946 0.009 . 2 . . . A 4 LEU HD12 . 18658 1 19 . 1 1 4 4 LEU HD13 H 1 0.946 0.009 . 2 . . . A 4 LEU HD13 . 18658 1 20 . 1 1 4 4 LEU HD21 H 1 0.869 0.000 . 2 . . . A 4 LEU HD21 . 18658 1 21 . 1 1 4 4 LEU HD22 H 1 0.869 0.000 . 2 . . . A 4 LEU HD22 . 18658 1 22 . 1 1 4 4 LEU HD23 H 1 0.869 0.000 . 2 . . . A 4 LEU HD23 . 18658 1 23 . 1 1 5 5 PHE H H 1 7.956 0.001 . 1 . . . A 5 PHE H . 18658 1 24 . 1 1 5 5 PHE HA H 1 4.581 0.002 . 1 . . . A 5 PHE HA . 18658 1 25 . 1 1 5 5 PHE HB2 H 1 3.279 0.004 . 2 . . . A 5 PHE HB2 . 18658 1 26 . 1 1 5 5 PHE HB3 H 1 3.141 0.010 . 2 . . . A 5 PHE HB3 . 18658 1 27 . 1 1 5 5 PHE HD1 H 1 7.275 0.002 . 3 . . . A 5 PHE HD1 . 18658 1 28 . 1 1 5 5 PHE HE1 H 1 7.317 0.031 . 3 . . . A 5 PHE HE1 . 18658 1 29 . 1 1 6 6 ARG H H 1 8.086 0.004 . 1 . . . A 6 ARG H . 18658 1 30 . 1 1 6 6 ARG HA H 1 4.259 0.002 . 1 . . . A 6 ARG HA . 18658 1 31 . 1 1 6 6 ARG HB2 H 1 2.037 0.004 . 2 . . . A 6 ARG HB2 . 18658 1 32 . 1 1 6 6 ARG HB3 H 1 1.962 0.004 . 2 . . . A 6 ARG HB3 . 18658 1 33 . 1 1 6 6 ARG HG2 H 1 1.801 0.000 . 2 . . . A 6 ARG HG2 . 18658 1 34 . 1 1 7 7 SER H H 1 8.250 0.002 . 1 . . . A 7 SER H . 18658 1 35 . 1 1 7 7 SER HA H 1 4.364 0.001 . 1 . . . A 7 SER HA . 18658 1 36 . 1 1 7 7 SER HB2 H 1 4.106 0.004 . 2 . . . A 7 SER HB2 . 18658 1 37 . 1 1 7 7 SER HB3 H 1 4.018 0.001 . 2 . . . A 7 SER HB3 . 18658 1 38 . 1 1 8 8 GLU H H 1 8.968 0.001 . 1 . . . A 8 GLU H . 18658 1 39 . 1 1 8 8 GLU HA H 1 4.175 0.002 . 1 . . . A 8 GLU HA . 18658 1 40 . 1 1 8 8 GLU HB2 H 1 2.158 0.001 . 2 . . . A 8 GLU HB2 . 18658 1 41 . 1 1 8 8 GLU HG2 H 1 2.446 0.003 . 2 . . . A 8 GLU HG2 . 18658 1 42 . 1 1 9 9 SER H H 1 8.156 0.002 . 1 . . . A 9 SER H . 18658 1 43 . 1 1 9 9 SER HA H 1 4.236 0.001 . 1 . . . A 9 SER HA . 18658 1 44 . 1 1 9 9 SER HB2 H 1 4.023 0.001 . 2 . . . A 9 SER HB2 . 18658 1 45 . 1 1 9 9 SER HB3 H 1 3.920 0.001 . 2 . . . A 9 SER HB3 . 18658 1 46 . 1 1 10 10 MET H H 1 7.945 0.003 . 1 . . . A 10 MET H . 18658 1 47 . 1 1 10 10 MET HA H 1 4.401 0.004 . 1 . . . A 10 MET HA . 18658 1 48 . 1 1 10 10 MET HB2 H 1 2.255 0.004 . 2 . . . A 10 MET HB2 . 18658 1 49 . 1 1 10 10 MET HG2 H 1 2.768 0.001 . 2 . . . A 10 MET HG2 . 18658 1 50 . 1 1 10 10 MET HG3 H 1 2.631 0.001 . 2 . . . A 10 MET HG3 . 18658 1 51 . 1 1 11 11 CYS H H 1 8.036 0.003 . 1 . . . A 11 CYS H . 18658 1 52 . 1 1 11 11 CYS HA H 1 4.273 0.005 . 1 . . . A 11 CYS HA . 18658 1 53 . 1 1 11 11 CYS HB2 H 1 3.165 0.001 . 2 . . . A 11 CYS HB2 . 18658 1 54 . 1 1 11 11 CYS HB3 H 1 2.990 0.003 . 2 . . . A 11 CYS HB3 . 18658 1 55 . 1 1 12 12 LEU H H 1 8.130 0.002 . 1 . . . A 12 LEU H . 18658 1 56 . 1 1 12 12 LEU HA H 1 4.132 0.001 . 1 . . . A 12 LEU HA . 18658 1 57 . 1 1 12 12 LEU HB2 H 1 1.622 0.000 . 2 . . . A 12 LEU HB2 . 18658 1 58 . 1 1 12 12 LEU HD11 H 1 0.935 0.000 . 2 . . . A 12 LEU HD11 . 18658 1 59 . 1 1 12 12 LEU HD12 H 1 0.935 0.000 . 2 . . . A 12 LEU HD12 . 18658 1 60 . 1 1 12 12 LEU HD13 H 1 0.935 0.000 . 2 . . . A 12 LEU HD13 . 18658 1 61 . 1 1 13 13 ALA H H 1 8.026 0.001 . 1 . . . A 13 ALA H . 18658 1 62 . 1 1 13 13 ALA HA H 1 4.145 0.004 . 1 . . . A 13 ALA HA . 18658 1 63 . 1 1 13 13 ALA HB1 H 1 1.585 0.006 . 1 . . . A 13 ALA HB1 . 18658 1 64 . 1 1 13 13 ALA HB2 H 1 1.585 0.006 . 1 . . . A 13 ALA HB2 . 18658 1 65 . 1 1 13 13 ALA HB3 H 1 1.585 0.006 . 1 . . . A 13 ALA HB3 . 18658 1 66 . 1 1 14 14 GLN H H 1 7.922 0.004 . 1 . . . A 14 GLN H . 18658 1 67 . 1 1 14 14 GLN HA H 1 4.078 0.004 . 1 . . . A 14 GLN HA . 18658 1 68 . 1 1 14 14 GLN HB2 H 1 2.334 0.001 . 2 . . . A 14 GLN HB2 . 18658 1 69 . 1 1 14 14 GLN HB3 H 1 2.250 0.005 . 2 . . . A 14 GLN HB3 . 18658 1 70 . 1 1 14 14 GLN HG2 H 1 2.590 0.004 . 2 . . . A 14 GLN HG2 . 18658 1 71 . 1 1 14 14 GLN HG3 H 1 2.450 0.003 . 2 . . . A 14 GLN HG3 . 18658 1 72 . 1 1 14 14 GLN HE21 H 1 6.552 0.001 . 2 . . . A 14 GLN HE21 . 18658 1 73 . 1 1 14 14 GLN HE22 H 1 6.976 0.001 . 2 . . . A 14 GLN HE22 . 18658 1 74 . 1 1 15 15 LEU H H 1 8.059 0.002 . 1 . . . A 15 LEU H . 18658 1 75 . 1 1 15 15 LEU HA H 1 4.198 0.005 . 1 . . . A 15 LEU HA . 18658 1 76 . 1 1 15 15 LEU HD11 H 1 0.954 0.003 . 2 . . . A 15 LEU HD11 . 18658 1 77 . 1 1 15 15 LEU HD12 H 1 0.954 0.003 . 2 . . . A 15 LEU HD12 . 18658 1 78 . 1 1 15 15 LEU HD13 H 1 0.954 0.003 . 2 . . . A 15 LEU HD13 . 18658 1 79 . 1 1 15 15 LEU HD21 H 1 0.892 0.003 . 2 . . . A 15 LEU HD21 . 18658 1 80 . 1 1 15 15 LEU HD22 H 1 0.892 0.003 . 2 . . . A 15 LEU HD22 . 18658 1 81 . 1 1 15 15 LEU HD23 H 1 0.892 0.003 . 2 . . . A 15 LEU HD23 . 18658 1 82 . 1 1 16 16 PHE H H 1 8.529 0.001 . 1 . . . A 16 PHE H . 18658 1 83 . 1 1 16 16 PHE HA H 1 4.419 0.006 . 1 . . . A 16 PHE HA . 18658 1 84 . 1 1 16 16 PHE HB2 H 1 3.300 0.010 . 2 . . . A 16 PHE HB2 . 18658 1 85 . 1 1 16 16 PHE HD1 H 1 7.274 0.002 . 3 . . . A 16 PHE HD1 . 18658 1 86 . 1 1 16 16 PHE HE1 H 1 7.317 0.001 . 3 . . . A 16 PHE HE1 . 18658 1 87 . 1 1 17 17 LEU H H 1 8.484 0.003 . 1 . . . A 17 LEU H . 18658 1 88 . 1 1 17 17 LEU HA H 1 4.089 0.002 . 1 . . . A 17 LEU HA . 18658 1 89 . 1 1 17 17 LEU HB2 H 1 1.925 0.002 . 2 . . . A 17 LEU HB2 . 18658 1 90 . 1 1 17 17 LEU HG H 1 1.530 0.000 . 1 . . . A 17 LEU HG . 18658 1 91 . 1 1 17 17 LEU HD11 H 1 0.955 0.024 . 2 . . . A 17 LEU HD11 . 18658 1 92 . 1 1 17 17 LEU HD12 H 1 0.955 0.024 . 2 . . . A 17 LEU HD12 . 18658 1 93 . 1 1 17 17 LEU HD13 H 1 0.955 0.024 . 2 . . . A 17 LEU HD13 . 18658 1 94 . 1 1 17 17 LEU HD21 H 1 0.896 0.005 . 2 . . . A 17 LEU HD21 . 18658 1 95 . 1 1 17 17 LEU HD22 H 1 0.896 0.005 . 2 . . . A 17 LEU HD22 . 18658 1 96 . 1 1 17 17 LEU HD23 H 1 0.896 0.005 . 2 . . . A 17 LEU HD23 . 18658 1 stop_ save_