data_5925 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5925 _Entry.Title ; Solution structure of the N-terminal SH3 domain of Drk (drkN SH3 domain) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-28 _Entry.Accession_date 2003-08-28 _Entry.Last_release_date 2006-01-12 _Entry.Original_release_date 2006-01-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 I. Bezsonova . Y. . 5925 2 A. Singer . . . 5925 3 W.-Y. Choy . . . 5925 4 M. Tollinger . . . 5925 5 J. Forman-Kay . D. . 5925 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5925 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 5925 '15N chemical shifts' 56 5925 '1H chemical shifts' 56 5925 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 . . 2006-01-12 2003-08-28 original author . 5925 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5923 'T22G mutant of the Drosophila protein drk' 5925 PDB 2A36 'BMRB Entry Tracking System' 5925 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5925 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16300404 _Citation.Full_citation . _Citation.Title 'Structural comparison of the unstable drkN SH3 domain and a stable mutant' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 44 _Citation.Journal_issue 47 _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 15550 _Citation.Page_last 15560 _Citation.Year 2005 _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 Irina Bezsonova . Yu. . 5925 1 2 Alex Singer . . . 5925 1 3 Wing-Yiu Choy . . . 5925 1 4 Martin Tollinger . . . 5925 1 5 Julie Forman-Kay . D. . 5925 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID '3-10 helix' 5925 1 drk 5925 1 'Drosophila melanogaster' 5925 1 'NMR structure' 5925 1 'SH3 fragment' 5925 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_drkN_SH3 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_drkN_SH3 _Assembly.Entry_ID 5925 _Assembly.ID 1 _Assembly.Name 'SH2-SH3 adapter protein drk' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5925 1 stop_ 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 'SH2-SH3 adapter protein drk' 1 $drkN_SH3_doman . . . native . . . . . 5925 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1Q37 . . . . . . 5925 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'drkN SH3' abbreviation 5925 1 'SH2-SH3 adapter protein drk' system 5925 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_drkN_SH3_doman _Entity.Sf_category entity _Entity.Sf_framecode drkN_SH3_doman _Entity.Entry_ID 5925 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'The Drosophila N-terminal SH3 domain of Downstream of Receptor Kinases protein' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MEAIAKHDFSATADDELSFR KTGILKILNMGDDSNWYRAE LDGKEGLIPSNYIEMKNHD ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 59 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no BMRB 5923 . T22G_drkN_SH3_domain . . . . . 100.00 59 98.31 98.31 1.53e-33 . . . . 5925 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'drkN SH3 domain' abbreviation 5925 1 'The Drosophila N-terminal SH3 domain of Downstream of Receptor Kinases protein' common 5925 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 . 5925 1 2 . GLU . 5925 1 3 . ALA . 5925 1 4 . ILE . 5925 1 5 . ALA . 5925 1 6 . LYS . 5925 1 7 . HIS . 5925 1 8 . ASP . 5925 1 9 . PHE . 5925 1 10 . SER . 5925 1 11 . ALA . 5925 1 12 . THR . 5925 1 13 . ALA . 5925 1 14 . ASP . 5925 1 15 . ASP . 5925 1 16 . GLU . 5925 1 17 . LEU . 5925 1 18 . SER . 5925 1 19 . PHE . 5925 1 20 . ARG . 5925 1 21 . LYS . 5925 1 22 . THR . 5925 1 23 . GLY . 5925 1 24 . ILE . 5925 1 25 . LEU . 5925 1 26 . LYS . 5925 1 27 . ILE . 5925 1 28 . LEU . 5925 1 29 . ASN . 5925 1 30 . MET . 5925 1 31 . GLY . 5925 1 32 . ASP . 5925 1 33 . ASP . 5925 1 34 . SER . 5925 1 35 . ASN . 5925 1 36 . TRP . 5925 1 37 . TYR . 5925 1 38 . ARG . 5925 1 39 . ALA . 5925 1 40 . GLU . 5925 1 41 . LEU . 5925 1 42 . ASP . 5925 1 43 . GLY . 5925 1 44 . LYS . 5925 1 45 . GLU . 5925 1 46 . GLY . 5925 1 47 . LEU . 5925 1 48 . ILE . 5925 1 49 . PRO . 5925 1 50 . SER . 5925 1 51 . ASN . 5925 1 52 . TYR . 5925 1 53 . ILE . 5925 1 54 . GLU . 5925 1 55 . MET . 5925 1 56 . LYS . 5925 1 57 . ASN . 5925 1 58 . HIS . 5925 1 59 . ASP . 5925 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 5925 1 . GLU 2 2 5925 1 . ALA 3 3 5925 1 . ILE 4 4 5925 1 . ALA 5 5 5925 1 . LYS 6 6 5925 1 . HIS 7 7 5925 1 . ASP 8 8 5925 1 . PHE 9 9 5925 1 . SER 10 10 5925 1 . ALA 11 11 5925 1 . THR 12 12 5925 1 . ALA 13 13 5925 1 . ASP 14 14 5925 1 . ASP 15 15 5925 1 . GLU 16 16 5925 1 . LEU 17 17 5925 1 . SER 18 18 5925 1 . PHE 19 19 5925 1 . ARG 20 20 5925 1 . LYS 21 21 5925 1 . THR 22 22 5925 1 . GLY 23 23 5925 1 . ILE 24 24 5925 1 . LEU 25 25 5925 1 . LYS 26 26 5925 1 . ILE 27 27 5925 1 . LEU 28 28 5925 1 . ASN 29 29 5925 1 . MET 30 30 5925 1 . GLY 31 31 5925 1 . ASP 32 32 5925 1 . ASP 33 33 5925 1 . SER 34 34 5925 1 . ASN 35 35 5925 1 . TRP 36 36 5925 1 . TYR 37 37 5925 1 . ARG 38 38 5925 1 . ALA 39 39 5925 1 . GLU 40 40 5925 1 . LEU 41 41 5925 1 . ASP 42 42 5925 1 . GLY 43 43 5925 1 . LYS 44 44 5925 1 . GLU 45 45 5925 1 . GLY 46 46 5925 1 . LEU 47 47 5925 1 . ILE 48 48 5925 1 . PRO 49 49 5925 1 . SER 50 50 5925 1 . ASN 51 51 5925 1 . TYR 52 52 5925 1 . ILE 53 53 5925 1 . GLU 54 54 5925 1 . MET 55 55 5925 1 . LYS 56 56 5925 1 . ASN 57 57 5925 1 . HIS 58 58 5925 1 . ASP 59 59 5925 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 5925 _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 $drkN_SH3_doman . 7227 . . 'Drosophila melanogaster' 'Fruit fly' . . Eukaryota Metazoa Drosophila melanogaster . . . . . . . . . . . . . . . . . . . . . 5925 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 5925 _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 $drkN_SH3_doman . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5925 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5925 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'The Drosophila N-terminal SH3 domain of Downstream of Receptor Kinases protein' '[U-13C; U-15N]' . . 1 $drkN_SH3_doman . . 1.0 . . mM . . . . 5925 1 2 Na2SO4 . . . . . . . 500 . . mM . . . . 5925 1 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5925 1 4 D2O . . . . . . . 10 . . % . . . . 5925 1 5 H2O . . . . . . . 90 . . % . . . . 5925 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 5925 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 1.664 . M 5925 1 pH 6.0 0.1 pH 5925 1 pressure 1 . atm 5925 1 temperature 293 0.1 K 5925 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5925 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details Delagio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5925 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5925 _Software.ID 2 _Software.Name CNS _Software.Version 1.0 _Software.Details Brunger loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5925 2 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 5925 _Software.ID 3 _Software.Name PIPP _Software.Version . _Software.Details Garrett loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 5925 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5925 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5925 _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 NMR_spectrometer Varian INOVA . 500 . . . 5925 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 5925 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5925 _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 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 5925 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5925 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 5925 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5925 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5925 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 C C 13 171.653717 0.140 . 1 . . . . . . . . 5925 1 2 . 1 1 2 2 GLU H H 1 8.9928799 0.050 . 1 . . . . . . . . 5925 1 3 . 1 1 2 2 GLU C C 13 173.590469 0.140 . 1 . . . . . . . . 5925 1 4 . 1 1 2 2 GLU N N 15 124.496856 0.600 . 1 . . . . . . . . 5925 1 5 . 1 1 3 3 ALA H H 1 8.9790401 0.050 . 1 . . . . . . . . 5925 1 6 . 1 1 3 3 ALA C C 13 174.107070 0.140 . 1 . . . . . . . . 5925 1 7 . 1 1 3 3 ALA N N 15 121.020767 0.600 . 1 . . . . . . . . 5925 1 8 . 1 1 4 4 ILE H H 1 8.8369999 0.050 . 1 . . . . . . . . 5925 1 9 . 1 1 4 4 ILE C C 13 175.808807 0.140 . 1 . . . . . . . . 5925 1 10 . 1 1 4 4 ILE N N 15 118.283317 0.600 . 1 . . . . . . . . 5925 1 11 . 1 1 5 5 ALA H H 1 8.8104897 0.050 . 1 . . . . . . . . 5925 1 12 . 1 1 5 5 ALA C C 13 178.822952 0.140 . 1 . . . . . . . . 5925 1 13 . 1 1 5 5 ALA N N 15 127.256698 0.600 . 1 . . . . . . . . 5925 1 14 . 1 1 6 6 LYS H H 1 9.4661503 0.050 . 1 . . . . . . . . 5925 1 15 . 1 1 6 6 LYS C C 13 174.557922 0.140 . 1 . . . . . . . . 5925 1 16 . 1 1 6 6 LYS N N 15 124.613288 0.600 . 1 . . . . . . . . 5925 1 17 . 1 1 7 7 HIS H H 1 7.6236501 0.050 . 1 . . . . . . . . 5925 1 18 . 1 1 7 7 HIS C C 13 171.883117 0.140 . 1 . . . . . . . . 5925 1 19 . 1 1 7 7 HIS N N 15 113.239883 0.600 . 1 . . . . . . . . 5925 1 20 . 1 1 8 8 ASP H H 1 8.8169003 0.050 . 1 . . . . . . . . 5925 1 21 . 1 1 8 8 ASP C C 13 175.675064 0.140 . 1 . . . . . . . . 5925 1 22 . 1 1 8 8 ASP N N 15 119.916572 0.600 . 1 . . . . . . . . 5925 1 23 . 1 1 9 9 PHE H H 1 8.6369305 0.050 . 1 . . . . . . . . 5925 1 24 . 1 1 9 9 PHE C C 13 173.290603 0.140 . 1 . . . . . . . . 5925 1 25 . 1 1 9 9 PHE N N 15 120.622108 0.600 . 1 . . . . . . . . 5925 1 26 . 1 1 10 10 SER H H 1 7.6644201 0.050 . 1 . . . . . . . . 5925 1 27 . 1 1 10 10 SER C C 13 180.556610 0.140 . 1 . . . . . . . . 5925 1 28 . 1 1 10 10 SER N N 15 122.883010 0.600 . 1 . . . . . . . . 5925 1 29 . 1 1 11 11 ALA H H 1 8.2965097 0.050 . 1 . . . . . . . . 5925 1 30 . 1 1 11 11 ALA C C 13 178.327743 0.140 . 1 . . . . . . . . 5925 1 31 . 1 1 11 11 ALA N N 15 126.693069 0.600 . 1 . . . . . . . . 5925 1 32 . 1 1 12 12 THR H H 1 8.6966496 0.050 . 1 . . . . . . . . 5925 1 33 . 1 1 12 12 THR C C 13 173.092346 0.140 . 1 . . . . . . . . 5925 1 34 . 1 1 12 12 THR N N 15 111.838226 0.600 . 1 . . . . . . . . 5925 1 35 . 1 1 13 13 ALA H H 1 7.4297600 0.050 . 1 . . . . . . . . 5925 1 36 . 1 1 13 13 ALA C C 13 177.898880 0.140 . 1 . . . . . . . . 5925 1 37 . 1 1 13 13 ALA N N 15 122.724502 0.600 . 1 . . . . . . . . 5925 1 38 . 1 1 14 14 ASP H H 1 8.6391497 0.050 . 1 . . . . . . . . 5925 1 39 . 1 1 14 14 ASP C C 13 175.722335 0.140 . 1 . . . . . . . . 5925 1 40 . 1 1 14 14 ASP N N 15 118.418487 0.600 . 1 . . . . . . . . 5925 1 41 . 1 1 15 15 ASP H H 1 8.2125797 0.050 . 1 . . . . . . . . 5925 1 42 . 1 1 15 15 ASP C C 13 175.898025 0.140 . 1 . . . . . . . . 5925 1 43 . 1 1 15 15 ASP N N 15 113.971153 0.600 . 1 . . . . . . . . 5925 1 44 . 1 1 16 16 GLU H H 1 7.4380102 0.050 . 1 . . . . . . . . 5925 1 45 . 1 1 16 16 GLU C C 13 174.874191 0.140 . 1 . . . . . . . . 5925 1 46 . 1 1 16 16 GLU N N 15 118.139556 0.600 . 1 . . . . . . . . 5925 1 47 . 1 1 17 17 LEU H H 1 8.4792805 0.050 . 1 . . . . . . . . 5925 1 48 . 1 1 17 17 LEU C C 13 174.269424 0.140 . 1 . . . . . . . . 5925 1 49 . 1 1 17 17 LEU N N 15 123.667343 0.600 . 1 . . . . . . . . 5925 1 50 . 1 1 18 18 SER H H 1 7.9001002 0.050 . 1 . . . . . . . . 5925 1 51 . 1 1 18 18 SER C C 13 173.510025 0.140 . 1 . . . . . . . . 5925 1 52 . 1 1 18 18 SER N N 15 116.510429 0.600 . 1 . . . . . . . . 5925 1 53 . 1 1 19 19 PHE H H 1 8.6691799 0.050 . 1 . . . . . . . . 5925 1 54 . 1 1 19 19 PHE C C 13 173.577529 0.140 . 1 . . . . . . . . 5925 1 55 . 1 1 19 19 PHE N N 15 113.842292 0.600 . 1 . . . . . . . . 5925 1 56 . 1 1 20 20 ARG H H 1 9.4464903 0.050 . 1 . . . . . . . . 5925 1 57 . 1 1 20 20 ARG C C 13 175.562088 0.140 . 1 . . . . . . . . 5925 1 58 . 1 1 20 20 ARG N N 15 118.478439 0.600 . 1 . . . . . . . . 5925 1 59 . 1 1 21 21 LYS H H 1 9.2847204 0.050 . 1 . . . . . . . . 5925 1 60 . 1 1 21 21 LYS C C 13 176.944427 0.140 . 1 . . . . . . . . 5925 1 61 . 1 1 21 21 LYS N N 15 119.658218 0.600 . 1 . . . . . . . . 5925 1 62 . 1 1 22 22 THR H H 1 8.8044701 0.050 . 1 . . . . . . . . 5925 1 63 . 1 1 22 22 THR C C 13 173.200836 0.140 . 1 . . . . . . . . 5925 1 64 . 1 1 22 22 THR N N 15 116.448173 0.600 . 1 . . . . . . . . 5925 1 65 . 1 1 23 23 GLY H H 1 8.1894102 0.050 . 1 . . . . . . . . 5925 1 66 . 1 1 23 23 GLY C C 13 173.937225 0.140 . 1 . . . . . . . . 5925 1 67 . 1 1 23 23 GLY N N 15 119.912933 0.600 . 1 . . . . . . . . 5925 1 68 . 1 1 24 24 ILE H H 1 8.2207603 0.050 . 1 . . . . . . . . 5925 1 69 . 1 1 24 24 ILE C C 13 175.494964 0.140 . 1 . . . . . . . . 5925 1 70 . 1 1 24 24 ILE N N 15 119.691848 0.600 . 1 . . . . . . . . 5925 1 71 . 1 1 25 25 LEU H H 1 9.0917101 0.050 . 1 . . . . . . . . 5925 1 72 . 1 1 25 25 LEU C C 13 175.199462 0.140 . 1 . . . . . . . . 5925 1 73 . 1 1 25 25 LEU N N 15 127.405212 0.600 . 1 . . . . . . . . 5925 1 74 . 1 1 26 26 LYS H H 1 8.2651901 0.050 . 1 . . . . . . . . 5925 1 75 . 1 1 26 26 LYS C C 13 175.726272 0.140 . 1 . . . . . . . . 5925 1 76 . 1 1 26 26 LYS N N 15 121.334167 0.600 . 1 . . . . . . . . 5925 1 77 . 1 1 27 27 ILE H H 1 8.4390802 0.050 . 1 . . . . . . . . 5925 1 78 . 1 1 27 27 ILE C C 13 175.420486 0.140 . 1 . . . . . . . . 5925 1 79 . 1 1 27 27 ILE N N 15 123.834030 0.600 . 1 . . . . . . . . 5925 1 80 . 1 1 28 28 LEU H H 1 9.2509499 0.050 . 1 . . . . . . . . 5925 1 81 . 1 1 28 28 LEU C C 13 177.015167 0.140 . 1 . . . . . . . . 5925 1 82 . 1 1 28 28 LEU N N 15 128.036254 0.600 . 1 . . . . . . . . 5925 1 83 . 1 1 29 29 ASN H H 1 7.6533999 0.050 . 1 . . . . . . . . 5925 1 84 . 1 1 29 29 ASN C C 13 173.253143 0.140 . 1 . . . . . . . . 5925 1 85 . 1 1 29 29 ASN N N 15 113.202270 0.600 . 1 . . . . . . . . 5925 1 86 . 1 1 30 30 MET H H 1 8.8427401 0.050 . 1 . . . . . . . . 5925 1 87 . 1 1 30 30 MET C C 13 174.417968 0.140 . 1 . . . . . . . . 5925 1 88 . 1 1 30 30 MET N N 15 122.680099 0.600 . 1 . . . . . . . . 5925 1 89 . 1 1 31 31 GLY H H 1 8.1349297 0.050 . 1 . . . . . . . . 5925 1 90 . 1 1 31 31 GLY C C 13 176.417755 0.140 . 1 . . . . . . . . 5925 1 91 . 1 1 31 31 GLY N N 15 120.649177 0.600 . 1 . . . . . . . . 5925 1 92 . 1 1 32 32 ASP H H 1 8.4657297 0.050 . 1 . . . . . . . . 5925 1 93 . 1 1 32 32 ASP C C 13 176.143005 0.140 . 1 . . . . . . . . 5925 1 94 . 1 1 32 32 ASP N N 15 120.518241 0.600 . 1 . . . . . . . . 5925 1 95 . 1 1 33 33 ASP H H 1 8.2629499 0.050 . 1 . . . . . . . . 5925 1 96 . 1 1 33 33 ASP C C 13 175.178527 0.140 . 1 . . . . . . . . 5925 1 97 . 1 1 33 33 ASP N N 15 118.026252 0.600 . 1 . . . . . . . . 5925 1 98 . 1 1 34 34 SER H H 1 8.1925097 0.050 . 1 . . . . . . . . 5925 1 99 . 1 1 34 34 SER C C 13 174.633194 0.140 . 1 . . . . . . . . 5925 1 100 . 1 1 34 34 SER N N 15 115.058380 0.600 . 1 . . . . . . . . 5925 1 101 . 1 1 35 35 ASN H H 1 8.9226704 0.050 . 1 . . . . . . . . 5925 1 102 . 1 1 35 35 ASN C C 13 174.369308 0.140 . 1 . . . . . . . . 5925 1 103 . 1 1 35 35 ASN N N 15 118.643066 0.600 . 1 . . . . . . . . 5925 1 104 . 1 1 36 36 TRP H H 1 8.0120401 0.050 . 1 . . . . . . . . 5925 1 105 . 1 1 36 36 TRP C C 13 174.704116 0.140 . 1 . . . . . . . . 5925 1 106 . 1 1 36 36 TRP N N 15 120.469108 0.600 . 1 . . . . . . . . 5925 1 107 . 1 1 37 37 TYR H H 1 8.9892502 0.050 . 1 . . . . . . . . 5925 1 108 . 1 1 37 37 TYR C C 13 175.089706 0.140 . 1 . . . . . . . . 5925 1 109 . 1 1 37 37 TYR N N 15 119.794067 0.600 . 1 . . . . . . . . 5925 1 110 . 1 1 38 38 ARG H H 1 8.7722797 0.050 . 1 . . . . . . . . 5925 1 111 . 1 1 38 38 ARG C C 13 174.908203 0.140 . 1 . . . . . . . . 5925 1 112 . 1 1 38 38 ARG N N 15 120.662551 0.600 . 1 . . . . . . . . 5925 1 113 . 1 1 39 39 ALA H H 1 9.5426798 0.050 . 1 . . . . . . . . 5925 1 114 . 1 1 39 39 ALA C C 13 173.106979 0.140 . 1 . . . . . . . . 5925 1 115 . 1 1 39 39 ALA N N 15 130.593521 0.600 . 1 . . . . . . . . 5925 1 116 . 1 1 40 40 GLU H H 1 8.9507198 0.050 . 1 . . . . . . . . 5925 1 117 . 1 1 40 40 GLU C C 13 174.429611 0.140 . 1 . . . . . . . . 5925 1 118 . 1 1 40 40 GLU N N 15 117.532348 0.600 . 1 . . . . . . . . 5925 1 119 . 1 1 41 41 LEU H H 1 8.9365101 0.050 . 1 . . . . . . . . 5925 1 120 . 1 1 41 41 LEU C C 13 175.624191 0.140 . 1 . . . . . . . . 5925 1 121 . 1 1 41 41 LEU N N 15 125.130462 0.600 . 1 . . . . . . . . 5925 1 122 . 1 1 42 42 ASP H H 1 9.7105904 0.050 . 1 . . . . . . . . 5925 1 123 . 1 1 42 42 ASP N N 15 128.921768 0.600 . 1 . . . . . . . . 5925 1 124 . 1 1 43 43 GLY C C 13 173.572113 0.140 . 1 . . . . . . . . 5925 1 125 . 1 1 44 44 LYS H H 1 7.9361300 0.050 . 1 . . . . . . . . 5925 1 126 . 1 1 44 44 LYS C C 13 173.834960 0.140 . 1 . . . . . . . . 5925 1 127 . 1 1 44 44 LYS N N 15 121.648941 0.600 . 1 . . . . . . . . 5925 1 128 . 1 1 45 45 GLU H H 1 8.5008297 0.050 . 1 . . . . . . . . 5925 1 129 . 1 1 45 45 GLU C C 13 176.640167 0.140 . 1 . . . . . . . . 5925 1 130 . 1 1 45 45 GLU N N 15 119.547149 0.600 . 1 . . . . . . . . 5925 1 131 . 1 1 46 46 GLY H H 1 8.8467598 0.050 . 1 . . . . . . . . 5925 1 132 . 1 1 46 46 GLY C C 13 179.605484 0.140 . 1 . . . . . . . . 5925 1 133 . 1 1 46 46 GLY N N 15 107.150000 0.600 . 1 . . . . . . . . 5925 1 134 . 1 1 47 47 LEU H H 1 9.2696400 0.050 . 1 . . . . . . . . 5925 1 135 . 1 1 47 47 LEU C C 13 177.478195 0.140 . 1 . . . . . . . . 5925 1 136 . 1 1 47 47 LEU N N 15 119.604492 0.600 . 1 . . . . . . . . 5925 1 137 . 1 1 48 48 ILE H H 1 9.4356003 0.050 . 1 . . . . . . . . 5925 1 138 . 1 1 48 48 ILE N N 15 111.923736 0.600 . 1 . . . . . . . . 5925 1 139 . 1 1 49 49 PRO C C 13 178.489715 0.140 . 1 . . . . . . . . 5925 1 140 . 1 1 50 50 SER H H 1 7.8733201 0.050 . 1 . . . . . . . . 5925 1 141 . 1 1 50 50 SER C C 13 174.931304 0.140 . 1 . . . . . . . . 5925 1 142 . 1 1 50 50 SER N N 15 118.884132 0.600 . 1 . . . . . . . . 5925 1 143 . 1 1 51 51 ASN H H 1 8.3819599 0.050 . 1 . . . . . . . . 5925 1 144 . 1 1 51 51 ASN C C 13 175.657638 0.140 . 1 . . . . . . . . 5925 1 145 . 1 1 51 51 ASN N N 15 114.570686 0.600 . 1 . . . . . . . . 5925 1 146 . 1 1 52 52 TYR H H 1 7.6752300 0.050 . 1 . . . . . . . . 5925 1 147 . 1 1 52 52 TYR C C 13 174.547805 0.140 . 1 . . . . . . . . 5925 1 148 . 1 1 52 52 TYR N N 15 118.051963 0.600 . 1 . . . . . . . . 5925 1 149 . 1 1 53 53 ILE H H 1 7.2552199 0.050 . 1 . . . . . . . . 5925 1 150 . 1 1 53 53 ILE C C 13 173.465194 0.140 . 1 . . . . . . . . 5925 1 151 . 1 1 53 53 ILE N N 15 110.241073 0.600 . 1 . . . . . . . . 5925 1 152 . 1 1 54 54 GLU H H 1 8.7525396 0.050 . 1 . . . . . . . . 5925 1 153 . 1 1 54 54 GLU C C 13 175.395904 0.140 . 1 . . . . . . . . 5925 1 154 . 1 1 54 54 GLU N N 15 119.718299 0.600 . 1 . . . . . . . . 5925 1 155 . 1 1 55 55 MET H H 1 9.0295401 0.050 . 1 . . . . . . . . 5925 1 156 . 1 1 55 55 MET C C 13 176.333663 0.140 . 1 . . . . . . . . 5925 1 157 . 1 1 55 55 MET N N 15 124.679931 0.600 . 1 . . . . . . . . 5925 1 158 . 1 1 56 56 LYS H H 1 8.6883202 0.050 . 1 . . . . . . . . 5925 1 159 . 1 1 56 56 LYS C C 13 175.727981 0.140 . 1 . . . . . . . . 5925 1 160 . 1 1 56 56 LYS N N 15 123.147071 0.600 . 1 . . . . . . . . 5925 1 161 . 1 1 57 57 ASN H H 1 8.5693398 0.050 . 1 . . . . . . . . 5925 1 162 . 1 1 57 57 ASN C C 13 174.292984 0.140 . 1 . . . . . . . . 5925 1 163 . 1 1 57 57 ASN N N 15 120.078331 0.600 . 1 . . . . . . . . 5925 1 164 . 1 1 58 58 HIS H H 1 8.3116503 0.050 . 1 . . . . . . . . 5925 1 165 . 1 1 58 58 HIS C C 13 173.049408 0.140 . 1 . . . . . . . . 5925 1 166 . 1 1 58 58 HIS N N 15 117.366722 0.600 . 1 . . . . . . . . 5925 1 167 . 1 1 59 59 ASP H H 1 8.3458099 0.050 . 1 . . . . . . . . 5925 1 168 . 1 1 59 59 ASP N N 15 126.417106 0.600 . 1 . . . . . . . . 5925 1 stop_ save_