data_15095 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15095 _Entry.Title ; Solution Structure of a Dodecapeptide from Alpha-Synuclein Bound with Synphilin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-01-04 _Entry.Accession_date 2007-01-04 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Chen-Jie Zhou . . . 15095 2 Hong-Yu Hu . . . 15095 3 Dong-Hai Lin . . . 15095 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' . 15095 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Alpha-Synuclein . 15095 dodecapeptide . 15095 N-terminus . 15095 Synphilin-1 . 15095 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15095 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 73 15095 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 3 . . 2010-05-25 2007-01-04 update BMRB 'update entity name' 15095 2 . . 2010-01-26 2007-01-04 update BMRB 'complete entry citation' 15095 1 . . 2009-09-29 2007-01-04 original author 'original release' 15095 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JN5 'BMRB Entry Tracking System' 15095 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15095 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19762560 _Citation.Full_citation . _Citation.Title 'Interaction with synphilin-1 promotes inclusion formation of alpha-synuclein: mechanistic insights and pathological implication.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FASEB J.' _Citation.Journal_name_full 'The FASEB journal : official publication of the Federation of American Societies for Experimental Biology' _Citation.Journal_volume 24 _Citation.Journal_issue 1 _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 196 _Citation.Page_last 205 _Citation.Year 2010 _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 Yuan-Yuan Xie . . . 15095 1 2 Chen-Jie Zhou . . . 15095 1 3 Zi-Ren Zhou . . . 15095 1 4 Jing Hong . . . 15095 1 5 Mei-Xia Che . . . 15095 1 6 Qing-Shan Fu . . . 15095 1 7 Ai-Xin Song . . . 15095 1 8 Dong-Hai Lin . . . 15095 1 9 Hong-Yu Hu . . . 15095 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15095 _Assembly.ID 1 _Assembly.Name 'Alpha-Syn12 bound with Synphilin-1' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 . _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 Alpha-Syn12 1 $entity A . yes native no no . . . 15095 1 2 Synphilin-1 2 $Synphilin A . no native no no . . . 15095 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15095 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Alpha-Syn12 _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 MDVFMKGLSKAK _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 12 _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 1357.708 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 15095 1 2 . ASP . 15095 1 3 . VAL . 15095 1 4 . PHE . 15095 1 5 . MET . 15095 1 6 . LYS . 15095 1 7 . GLY . 15095 1 8 . LEU . 15095 1 9 . SER . 15095 1 10 . LYS . 15095 1 11 . ALA . 15095 1 12 . LYS . 15095 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 15095 1 . ASP 2 2 15095 1 . VAL 3 3 15095 1 . PHE 4 4 15095 1 . MET 5 5 15095 1 . LYS 6 6 15095 1 . GLY 7 7 15095 1 . LEU 8 8 15095 1 . SER 9 9 15095 1 . LYS 10 10 15095 1 . ALA 11 11 15095 1 . LYS 12 12 15095 1 stop_ save_ save_Synphilin _Entity.Sf_category entity _Entity.Sf_framecode Synphilin _Entity.Entry_ID 15095 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Synphilin _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID Synphilin _Entity.Nonpolymer_comp_label $chem_comp_Synphilin _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . Synphilin . 15095 2 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 15095 _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 $entity . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'The N-terminal 12 residues of alpha-synuclein' . . 15095 1 2 2 $Synphilin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'The middle part of Synphilin-1 fused with GB1' . . 15095 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 15095 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The N-terminal 12 residues of alpha-synuclein' . . 15095 1 2 2 $Synphilin . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . 'The middle part of Synphilin-1 fused with GB1' . . 15095 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_Synphilin _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_Synphilin _Chem_comp.Entry_ID 15095 _Chem_comp.ID Synphilin _Chem_comp.Provenance . _Chem_comp.Name Synphilin-1 _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code Synphilin _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID . . . . . . . . . 0 . . . . . . . . . . . . . . . . . . . . . 15095 Synphilin stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING . . . . 1 . 15095 Synphilin 2 . DOUB . . . . 2 . 15095 Synphilin stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15095 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 15095 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15095 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 15095 1 4 Synphilin-1 'natural abundance' . . 2 $Synphilin . . 0.1 . . mM . . . . 15095 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 15095 _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 15095 1 pressure 1 . atm 15095 1 temperature 298 . K 15095 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15095 _Software.ID 1 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15095 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15095 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15095 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15095 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15095 2 'peak picking' 15095 2 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 15095 _Software.ID 3 _Software.Name ARIA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 15095 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15095 3 refinement 15095 3 'structure solution' 15095 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 15095 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 15095 _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 INOVA . 600 . . . 15095 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 15095 _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 . . . . . . . . . . . . . . . . 15095 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15095 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 15095 _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 . . . 1 $entry_citation . . 1 $entry_citation 15095 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 15095 _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' . . . 15095 1 2 '2D 1H-1H NOESY' . . . 15095 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 HA H 1 4.064 0.003 . . . . . . 1 MET HA . 15095 1 2 . 1 1 1 1 MET HB2 H 1 2.112 0.012 . . . . . . 1 MET HB2 . 15095 1 3 . 1 1 1 1 MET HG2 H 1 2.571 0.001 . . . . . . 1 MET HG2 . 15095 1 4 . 1 1 1 1 MET HG3 H 1 2.564 0.005 . . . . . . 1 MET HG3 . 15095 1 5 . 1 1 2 2 ASP H H 1 7.877 0.000 . . . . . . 2 ASP HN . 15095 1 6 . 1 1 2 2 ASP HA H 1 4.700 0.007 . . . . . . 2 ASP HA . 15095 1 7 . 1 1 2 2 ASP HB2 H 1 2.614 0.000 . . . . . . 2 ASP HB2 . 15095 1 8 . 1 1 2 2 ASP HB3 H 1 2.553 0.010 . . . . . . 2 ASP HB3 . 15095 1 9 . 1 1 3 3 VAL H H 1 8.209 0.005 . . . . . . 3 VAL HN . 15095 1 10 . 1 1 3 3 VAL HA H 1 4.023 0.004 . . . . . . 3 VAL HA . 15095 1 11 . 1 1 3 3 VAL HB H 1 2.013 0.004 . . . . . . 3 VAL HB . 15095 1 12 . 1 1 3 3 VAL HG11 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 13 . 1 1 3 3 VAL HG12 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 14 . 1 1 3 3 VAL HG13 H 1 0.832 0.005 . . . . . . 3 VAL HG1 . 15095 1 15 . 1 1 4 4 PHE H H 1 8.307 0.007 . . . . . . 4 PHE HN . 15095 1 16 . 1 1 4 4 PHE HA H 1 4.611 0.004 . . . . . . 4 PHE HA . 15095 1 17 . 1 1 4 4 PHE HB2 H 1 3.118 0.008 . . . . . . 4 PHE HB2 . 15095 1 18 . 1 1 4 4 PHE HB3 H 1 3.057 0.007 . . . . . . 4 PHE HB3 . 15095 1 19 . 1 1 4 4 PHE HD2 H 1 7.267 0.008 . . . . . . 4 PHE HD2 . 15095 1 20 . 1 1 4 4 PHE HE2 H 1 7.348 0.008 . . . . . . 4 PHE HE2 . 15095 1 21 . 1 1 4 4 PHE HZ H 1 7.298 0.011 . . . . . . 4 PHE HZ . 15095 1 22 . 1 1 5 5 MET H H 1 8.181 0.010 . . . . . . 5 MET HN . 15095 1 23 . 1 1 5 5 MET HA H 1 4.393 0.006 . . . . . . 5 MET HA . 15095 1 24 . 1 1 5 5 MET HB2 H 1 2.073 0.026 . . . . . . 5 MET HB2 . 15095 1 25 . 1 1 5 5 MET HB3 H 1 1.963 0.011 . . . . . . 5 MET HB3 . 15095 1 26 . 1 1 5 5 MET HG2 H 1 2.534 0.007 . . . . . . 5 MET HG2 . 15095 1 27 . 1 1 5 5 MET HG3 H 1 2.467 0.007 . . . . . . 5 MET HG3 . 15095 1 28 . 1 1 6 6 LYS H H 1 8.233 0.005 . . . . . . 6 LYS HN . 15095 1 29 . 1 1 6 6 LYS HA H 1 4.209 0.005 . . . . . . 6 LYS HA . 15095 1 30 . 1 1 6 6 LYS HB2 H 1 1.835 0.005 . . . . . . 6 LYS HB2 . 15095 1 31 . 1 1 6 6 LYS HG2 H 1 1.467 0.000 . . . . . . 6 LYS HG2 . 15095 1 32 . 1 1 6 6 LYS HD2 H 1 1.774 0.010 . . . . . . 6 LYS HD2 . 15095 1 33 . 1 1 6 6 LYS HE2 H 1 2.996 0.000 . . . . . . 6 LYS HE2 . 15095 1 34 . 1 1 6 6 LYS HE3 H 1 3.001 0.002 . . . . . . 6 LYS HE3 . 15095 1 35 . 1 1 7 7 GLY H H 1 8.387 0.005 . . . . . . 7 GLY HN . 15095 1 36 . 1 1 7 7 GLY HA2 H 1 3.938 0.006 . . . . . . 7 GLY HA2 . 15095 1 37 . 1 1 7 7 GLY HA3 H 1 3.860 0.000 . . . . . . 7 GLY HA3 . 15095 1 38 . 1 1 8 8 LEU H H 1 8.033 0.003 . . . . . . 8 LEU HN . 15095 1 39 . 1 1 8 8 LEU HA H 1 4.385 0.005 . . . . . . 8 LEU HA . 15095 1 40 . 1 1 8 8 LEU HB2 H 1 1.616 0.004 . . . . . . 8 LEU HB2 . 15095 1 41 . 1 1 8 8 LEU HD11 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 42 . 1 1 8 8 LEU HD12 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 43 . 1 1 8 8 LEU HD13 H 1 0.915 0.007 . . . . . . 8 LEU HD1 . 15095 1 44 . 1 1 8 8 LEU HD21 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 45 . 1 1 8 8 LEU HD22 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 46 . 1 1 8 8 LEU HD23 H 1 0.870 0.008 . . . . . . 8 LEU HD2 . 15095 1 47 . 1 1 9 9 SER H H 1 8.294 0.007 . . . . . . 9 SER HN . 15095 1 48 . 1 1 9 9 SER HA H 1 4.423 0.010 . . . . . . 9 SER HA . 15095 1 49 . 1 1 9 9 SER HB2 H 1 3.845 0.003 . . . . . . 9 SER HB2 . 15095 1 50 . 1 1 10 10 LYS H H 1 8.306 0.006 . . . . . . 10 LYS HN . 15095 1 51 . 1 1 10 10 LYS HA H 1 4.339 0.006 . . . . . . 10 LYS HA . 15095 1 52 . 1 1 10 10 LYS HB2 H 1 1.850 0.009 . . . . . . 10 LYS HB2 . 15095 1 53 . 1 1 10 10 LYS HG2 H 1 1.434 0.008 . . . . . . 10 LYS HG2 . 15095 1 54 . 1 1 10 10 LYS HG3 H 1 1.392 0.002 . . . . . . 10 LYS HG3 . 15095 1 55 . 1 1 10 10 LYS HD2 H 1 1.712 0.008 . . . . . . 10 LYS HD2 . 15095 1 56 . 1 1 10 10 LYS HD3 H 1 1.696 0.006 . . . . . . 10 LYS HD3 . 15095 1 57 . 1 1 10 10 LYS HE2 H 1 3.048 0.026 . . . . . . 10 LYS HE2 . 15095 1 58 . 1 1 10 10 LYS HE3 H 1 2.992 0.003 . . . . . . 10 LYS HE3 . 15095 1 59 . 1 1 11 11 ALA H H 1 8.301 0.001 . . . . . . 11 ALA HN . 15095 1 60 . 1 1 11 11 ALA HA H 1 4.292 0.007 . . . . . . 11 ALA HA . 15095 1 61 . 1 1 11 11 ALA HB1 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 62 . 1 1 11 11 ALA HB2 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 63 . 1 1 11 11 ALA HB3 H 1 1.386 0.002 . . . . . . 11 ALA HB2 . 15095 1 64 . 1 1 12 12 LYS H H 1 7.885 0.005 . . . . . . 12 LYS HN . 15095 1 65 . 1 1 12 12 LYS HA H 1 4.124 0.004 . . . . . . 12 LYS HA . 15095 1 66 . 1 1 12 12 LYS HB2 H 1 1.805 0.007 . . . . . . 12 LYS HB2 . 15095 1 67 . 1 1 12 12 LYS HB3 H 1 1.808 0.000 . . . . . . 12 LYS HB3 . 15095 1 68 . 1 1 12 12 LYS HG2 H 1 1.404 0.009 . . . . . . 12 LYS HG2 . 15095 1 69 . 1 1 12 12 LYS HG3 H 1 1.391 0.004 . . . . . . 12 LYS HG3 . 15095 1 70 . 1 1 12 12 LYS HD2 H 1 1.702 0.006 . . . . . . 12 LYS HD2 . 15095 1 71 . 1 1 12 12 LYS HD3 H 1 1.686 0.006 . . . . . . 12 LYS HD3 . 15095 1 72 . 1 1 12 12 LYS HE2 H 1 3.001 0.002 . . . . . . 12 LYS HE2 . 15095 1 73 . 1 1 12 12 LYS HE3 H 1 2.985 0.009 . . . . . . 12 LYS HE3 . 15095 1 stop_ save_