data_27717 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27717 _Entry.Title ; Androgen Receptor (AR) polyQ-derived peptide L4Q20 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-12-05 _Entry.Accession_date 2018-12-05 _Entry.Last_release_date 2018-12-05 _Entry.Original_release_date 2018-12-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Xavier Salvatella . . . . 27717 2 Albert Escobedo . . . . 27717 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27717 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 27717 '15N chemical shifts' 30 27717 '1H chemical shifts' 30 27717 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 . . 2019-06-13 . original BMRB . 27717 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27713 'Androgen Receptor (AR) polyQ-derived peptide L4Q4' 27717 BMRB 27714 'Androgen Receptor (AR) polyQ-derived peptide L4Q8' 27717 BMRB 27715 'Androgen Receptor (AR) polyQ-derived peptide L4Q12' 27717 BMRB 27716 'Androgen Receptor (AR) polyQ-derived peptide L4Q16' 27717 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27717 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-019-09923-2 _Citation.PubMed_ID 31048691 _Citation.Full_citation . _Citation.Title ; Side chain to main chain hydrogen bonds stabilize a polyglutamine helix in a transcription factor. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 10 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 2034 _Citation.Page_last 2034 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Albert Escobedo A. . . . 27717 1 2 Busra Topal B. . . . 27717 1 3 Micha Kunze . . . . 27717 1 4 Juan Aranda J. . . . 27717 1 5 Giulio Chiesa G. . . . 27717 1 6 Daniele Mungianu D. . . . 27717 1 7 Ganeko Bernardo-Seisdedos G. . . . 27717 1 8 Bahareh Eftekharzadeh B. . . . 27717 1 9 Margarida Gairi M. . . . 27717 1 10 Roberta Pierattelli R. . . . 27717 1 11 Isabella Felli I. C. . . 27717 1 12 Tammo Diercks T. . . . 27717 1 13 Oscar Millet O. . . . 27717 1 14 Jesus Garcia J. . . . 27717 1 15 Modesto Orozco M. . . . 27717 1 16 Ramon Crehuet R. . . . 27717 1 17 Kresten Lindorff-Larsen K. . . . 27717 1 18 Xavier Salvatella X. . . . 27717 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27717 _Assembly.ID 1 _Assembly.Name L4Q20 _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 . _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 L4Q20 1 $L4Q20 A . yes 'partially disordered' no no . . . 27717 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L4Q20 _Entity.Sf_category entity _Entity.Sf_framecode L4Q20 _Entity.Entry_ID 27717 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name L4Q20 _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 ; KKPGASLLLLQQQQQQQQQQ QQQQQQQQQQKK ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 LYS . 27717 1 2 0 LYS . 27717 1 3 1 PRO . 27717 1 4 2 GLY . 27717 1 5 3 ALA . 27717 1 6 4 SER . 27717 1 7 5 LEU . 27717 1 8 6 LEU . 27717 1 9 7 LEU . 27717 1 10 8 LEU . 27717 1 11 9 GLN . 27717 1 12 10 GLN . 27717 1 13 11 GLN . 27717 1 14 12 GLN . 27717 1 15 13 GLN . 27717 1 16 14 GLN . 27717 1 17 15 GLN . 27717 1 18 16 GLN . 27717 1 19 17 GLN . 27717 1 20 18 GLN . 27717 1 21 19 GLN . 27717 1 22 20 GLN . 27717 1 23 21 GLN . 27717 1 24 22 GLN . 27717 1 25 23 GLN . 27717 1 26 24 GLN . 27717 1 27 25 GLN . 27717 1 28 26 GLN . 27717 1 29 27 GLN . 27717 1 30 28 GLN . 27717 1 31 29 LYS . 27717 1 32 30 LYS . 27717 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 . LYS 1 1 27717 1 . LYS 2 2 27717 1 . PRO 3 3 27717 1 . GLY 4 4 27717 1 . ALA 5 5 27717 1 . SER 6 6 27717 1 . LEU 7 7 27717 1 . LEU 8 8 27717 1 . LEU 9 9 27717 1 . LEU 10 10 27717 1 . GLN 11 11 27717 1 . GLN 12 12 27717 1 . GLN 13 13 27717 1 . GLN 14 14 27717 1 . GLN 15 15 27717 1 . GLN 16 16 27717 1 . GLN 17 17 27717 1 . GLN 18 18 27717 1 . GLN 19 19 27717 1 . GLN 20 20 27717 1 . GLN 21 21 27717 1 . GLN 22 22 27717 1 . GLN 23 23 27717 1 . GLN 24 24 27717 1 . GLN 25 25 27717 1 . GLN 26 26 27717 1 . GLN 27 27 27717 1 . GLN 28 28 27717 1 . GLN 29 29 27717 1 . GLN 30 30 27717 1 . LYS 31 31 27717 1 . LYS 32 32 27717 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 27717 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L4Q20 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27717 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 27717 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $L4Q20 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pDEST17 . . . 27717 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27717 _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 L4Q20 '[U-95% 13C; U-95% 15N]' . . 1 $L4Q20 . . 100 . . uM . . . . 27717 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 27717 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27717 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 27717 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.09 . M 27717 1 pH 7.4 . pH 27717 1 pressure 1 . atm 27717 1 temperature 278 . K 27717 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27717 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27717 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27717 1 stop_ save_ save_CcpNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNmr_Analysis _Software.Entry_ID 27717 _Software.ID 2 _Software.Type . _Software.Name CcpNmr_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27717 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27717 2 stop_ save_ save_TopSpin _Software.Sf_category software _Software.Sf_framecode TopSpin _Software.Entry_ID 27717 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27717 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27717 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 27717 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 27717 _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 III' . 600 . . . 27717 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 27717 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27717 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27717 1 3 '3D HCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27717 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27717 1 5 '3D HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27717 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 27717 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27717 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27717 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27717 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 27717 _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-15N HSQC' . . . 27717 1 2 '3D HNCO' . . . 27717 1 3 '3D HCACO' . . . 27717 1 4 '3D HN(CO)CA' . . . 27717 1 5 '3D HN(CO)CACB' . . . 27717 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.Ambiguity_set_ID _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 5 5 ALA H H 1 8.356 0.000 . 1 . . . . . 3 Ala H . 27717 1 2 . 1 1 5 5 ALA N N 15 111.961 0.000 . 1 . . . . . 3 Ala N . 27717 1 3 . 1 1 6 6 SER H H 1 8.537 0.000 . 1 . . . . . 4 Ser H . 27717 1 4 . 1 1 6 6 SER C C 13 175.461 0.000 . 1 . . . . . 4 Ser C . 27717 1 5 . 1 1 6 6 SER CA C 13 59.081 0.000 . 1 . . . . . 4 Ser CA . 27717 1 6 . 1 1 6 6 SER CB C 13 63.294 0.000 . 1 . . . . . 4 Ser CB . 27717 1 7 . 1 1 6 6 SER N N 15 115.229 0.000 . 1 . . . . . 4 Ser N . 27717 1 8 . 1 1 7 7 LEU H H 1 8.306 0.000 . 1 . . . . . 5 Leu H . 27717 1 9 . 1 1 7 7 LEU C C 13 178.400 0.000 . 1 . . . . . 5 Leu C . 27717 1 10 . 1 1 7 7 LEU CA C 13 56.702 0.000 . 1 . . . . . 5 Leu CA . 27717 1 11 . 1 1 7 7 LEU CB C 13 41.775 0.000 . 1 . . . . . 5 Leu CB . 27717 1 12 . 1 1 7 7 LEU N N 15 112.676 0.000 . 1 . . . . . 5 Leu N . 27717 1 13 . 1 1 8 8 LEU H H 1 8.051 0.000 . 1 . . . . . 6 Leu H . 27717 1 14 . 1 1 8 8 LEU C C 13 178.563 0.000 . 1 . . . . . 6 Leu C . 27717 1 15 . 1 1 8 8 LEU CA C 13 56.804 0.000 . 1 . . . . . 6 Leu CA . 27717 1 16 . 1 1 8 8 LEU CB C 13 41.873 0.000 . 1 . . . . . 6 Leu CB . 27717 1 17 . 1 1 8 8 LEU N N 15 120.833 0.000 . 1 . . . . . 6 Leu N . 27717 1 18 . 1 1 9 9 LEU H H 1 7.938 0.000 . 1 . . . . . 7 Leu H . 27717 1 19 . 1 1 9 9 LEU C C 13 178.755 0.000 . 1 . . . . . 7 Leu C . 27717 1 20 . 1 1 9 9 LEU CA C 13 56.867 0.000 . 1 . . . . . 7 Leu CA . 27717 1 21 . 1 1 9 9 LEU CB C 13 41.691 0.000 . 1 . . . . . 7 Leu CB . 27717 1 22 . 1 1 9 9 LEU N N 15 121.088 0.000 . 1 . . . . . 7 Leu N . 27717 1 23 . 1 1 10 10 LEU H H 1 8.035 0.000 . 1 . . . . . 8 Leu H . 27717 1 24 . 1 1 10 10 LEU C C 13 179.065 0.000 . 1 . . . . . 8 Leu C . 27717 1 25 . 1 1 10 10 LEU CA C 13 57.100 0.000 . 1 . . . . . 8 Leu CA . 27717 1 26 . 1 1 10 10 LEU CB C 13 41.798 0.000 . 1 . . . . . 8 Leu CB . 27717 1 27 . 1 1 10 10 LEU N N 15 121.008 0.000 . 1 . . . . . 8 Leu N . 27717 1 28 . 1 1 11 11 GLN H H 1 8.304 0.000 . 1 . . . . . 9 Gln H . 27717 1 29 . 1 1 11 11 GLN HE21 H 1 7.608 0.000 . 1 . . . . . 9 Gln HE21 . 27717 1 30 . 1 1 11 11 GLN C C 13 178.158 0.000 . 1 . . . . . 9 Gln C . 27717 1 31 . 1 1 11 11 GLN CA C 13 58.102 0.000 . 1 . . . . . 9 Gln CA . 27717 1 32 . 1 1 11 11 GLN CB C 13 28.609 0.000 . 1 . . . . . 9 Gln CB . 27717 1 33 . 1 1 11 11 GLN N N 15 119.514 0.000 . 1 . . . . . 9 Gln N . 27717 1 34 . 1 1 11 11 GLN NE2 N 15 111.751 0.000 . 1 . . . . . 9 Gln NE2 . 27717 1 35 . 1 1 12 12 GLN H H 1 8.348 0.000 . 1 . . . . . 10 Gln H . 27717 1 36 . 1 1 12 12 GLN HE21 H 1 7.611 0.000 . 1 . . . . . 10 Gln HE21 . 27717 1 37 . 1 1 12 12 GLN C C 13 178.090 0.000 . 1 . . . . . 10 Gln C . 27717 1 38 . 1 1 12 12 GLN CA C 13 58.026 0.000 . 1 . . . . . 10 Gln CA . 27717 1 39 . 1 1 12 12 GLN CB C 13 28.620 0.000 . 1 . . . . . 10 Gln CB . 27717 1 40 . 1 1 12 12 GLN N N 15 120.381 0.000 . 1 . . . . . 10 Gln N . 27717 1 41 . 1 1 12 12 GLN NE2 N 15 111.764 0.000 . 1 . . . . . 10 Gln NE2 . 27717 1 42 . 1 1 13 13 GLN H H 1 8.446 0.000 . 1 . . . . . 11 Gln H . 27717 1 43 . 1 1 13 13 GLN C C 13 178.055 0.000 . 1 . . . . . 11 Gln C . 27717 1 44 . 1 1 13 13 GLN CA C 13 57.966 0.000 . 1 . . . . . 11 Gln CA . 27717 1 45 . 1 1 13 13 GLN CB C 13 28.546 0.000 . 1 . . . . . 11 Gln CB . 27717 1 46 . 1 1 13 13 GLN N N 15 120.409 0.000 . 1 . . . . . 11 Gln N . 27717 1 47 . 1 1 14 14 GLN H H 1 8.410 0.000 . 1 . . . . . 12 Gln H . 27717 1 48 . 1 1 14 14 GLN C C 13 177.866 0.000 . 1 . . . . . 12 Gln C . 27717 1 49 . 1 1 14 14 GLN CA C 13 57.895 0.000 . 1 . . . . . 12 Gln CA . 27717 1 50 . 1 1 14 14 GLN CB C 13 28.550 0.000 . 1 . . . . . 12 Gln CB . 27717 1 51 . 1 1 14 14 GLN N N 15 120.331 0.000 . 1 . . . . . 12 Gln N . 27717 1 52 . 1 1 15 15 GLN H H 1 8.327 0.000 . 1 . . . . . 13 Gln H . 27717 1 53 . 1 1 15 15 GLN C C 13 177.712 0.000 . 1 . . . . . 13 Gln C . 27717 1 54 . 1 1 15 15 GLN CA C 13 57.805 0.000 . 1 . . . . . 13 Gln CA . 27717 1 55 . 1 1 15 15 GLN CB C 13 28.565 0.000 . 1 . . . . . 13 Gln CB . 27717 1 56 . 1 1 15 15 GLN N N 15 120.391 0.000 . 1 . . . . . 13 Gln N . 27717 1 57 . 1 1 16 16 GLN H H 1 8.325 0.000 . 1 . . . . . 14 Gln H . 27717 1 58 . 1 1 16 16 GLN C C 13 177.669 0.000 . 1 . . . . . 14 Gln C . 27717 1 59 . 1 1 16 16 GLN CA C 13 57.743 0.000 . 1 . . . . . 14 Gln CA . 27717 1 60 . 1 1 16 16 GLN CB C 13 28.591 0.000 . 1 . . . . . 14 Gln CB . 27717 1 61 . 1 1 16 16 GLN N N 15 120.324 0.000 . 1 . . . . . 14 Gln N . 27717 1 62 . 1 1 17 17 GLN H H 1 8.330 0.000 . 1 . . . . . 15 Gln H . 27717 1 63 . 1 1 17 17 GLN C C 13 177.610 0.000 . 1 . . . . . 15 Gln C . 27717 1 64 . 1 1 17 17 GLN CA C 13 57.638 0.000 . 1 . . . . . 15 Gln CA . 27717 1 65 . 1 1 17 17 GLN CB C 13 28.693 0.000 . 1 . . . . . 15 Gln CB . 27717 1 66 . 1 1 17 17 GLN N N 15 120.393 0.000 . 1 . . . . . 15 Gln N . 27717 1 67 . 1 1 18 18 GLN H H 1 8.343 0.000 . 1 . . . . . 16 Gln H . 27717 1 68 . 1 1 18 18 GLN C C 13 177.559 0.000 . 1 . . . . . 16 Gln C . 27717 1 69 . 1 1 18 18 GLN CA C 13 57.540 0.000 . 1 . . . . . 16 Gln CA . 27717 1 70 . 1 1 18 18 GLN CB C 13 28.740 0.000 . 1 . . . . . 16 Gln CB . 27717 1 71 . 1 1 18 18 GLN N N 15 120.428 0.000 . 1 . . . . . 16 Gln N . 27717 1 72 . 1 1 19 19 GLN H H 1 8.355 0.000 . 1 . . . . . 17 Gln H . 27717 1 73 . 1 1 19 19 GLN C C 13 177.511 0.000 . 1 . . . . . 17 Gln C . 27717 1 74 . 1 1 19 19 GLN CA C 13 57.479 0.000 . 1 . . . . . 17 Gln CA . 27717 1 75 . 1 1 19 19 GLN CB C 13 28.751 0.000 . 1 . . . . . 17 Gln CB . 27717 1 76 . 1 1 19 19 GLN N N 15 120.428 0.000 . 1 . . . . . 17 Gln N . 27717 1 77 . 1 1 20 20 GLN H H 1 8.361 0.000 . 1 . . . . . 18 Gln H . 27717 1 78 . 1 1 20 20 GLN C C 13 177.365 0.000 . 1 . . . . . 18 Gln C . 27717 1 79 . 1 1 20 20 GLN CA C 13 57.340 0.000 . 1 . . . . . 18 Gln CA . 27717 1 80 . 1 1 20 20 GLN CB C 13 28.813 0.000 . 1 . . . . . 18 Gln CB . 27717 1 81 . 1 1 20 20 GLN N N 15 120.488 0.000 . 1 . . . . . 18 Gln N . 27717 1 82 . 1 1 21 21 GLN H H 1 8.373 0.000 . 1 . . . . . 19 Gln H . 27717 1 83 . 1 1 21 21 GLN C C 13 177.332 0.000 . 1 . . . . . 19 Gln C . 27717 1 84 . 1 1 21 21 GLN CA C 13 57.230 0.000 . 1 . . . . . 19 Gln CA . 27717 1 85 . 1 1 21 21 GLN CB C 13 28.843 0.000 . 1 . . . . . 19 Gln CB . 27717 1 86 . 1 1 21 21 GLN N N 15 120.537 0.000 . 1 . . . . . 19 Gln N . 27717 1 87 . 1 1 22 22 GLN H H 1 8.376 0.000 . 1 . . . . . 20 Gln H . 27717 1 88 . 1 1 22 22 GLN C C 13 177.252 0.000 . 1 . . . . . 20 Gln C . 27717 1 89 . 1 1 22 22 GLN CA C 13 57.157 0.000 . 1 . . . . . 20 Gln CA . 27717 1 90 . 1 1 22 22 GLN CB C 13 28.933 0.000 . 1 . . . . . 20 Gln CB . 27717 1 91 . 1 1 22 22 GLN N N 15 120.564 0.000 . 1 . . . . . 20 Gln N . 27717 1 92 . 1 1 23 23 GLN H H 1 8.383 0.000 . 1 . . . . . 21 Gln H . 27717 1 93 . 1 1 23 23 GLN C C 13 177.151 0.000 . 1 . . . . . 21 Gln C . 27717 1 94 . 1 1 23 23 GLN CA C 13 57.011 0.000 . 1 . . . . . 21 Gln CA . 27717 1 95 . 1 1 23 23 GLN CB C 13 28.842 0.000 . 1 . . . . . 21 Gln CB . 27717 1 96 . 1 1 23 23 GLN N N 15 120.610 0.000 . 1 . . . . . 21 Gln N . 27717 1 97 . 1 1 24 24 GLN H H 1 8.391 0.000 . 1 . . . . . 22 Gln H . 27717 1 98 . 1 1 24 24 GLN C C 13 177.041 0.000 . 1 . . . . . 22 Gln C . 27717 1 99 . 1 1 24 24 GLN CA C 13 56.960 0.000 . 1 . . . . . 22 Gln CA . 27717 1 100 . 1 1 24 24 GLN CB C 13 28.957 0.000 . 1 . . . . . 22 Gln CB . 27717 1 101 . 1 1 24 24 GLN N N 15 120.610 0.000 . 1 . . . . . 22 Gln N . 27717 1 102 . 1 1 25 25 GLN H H 1 8.398 0.000 . 1 . . . . . 23 Gln H . 27717 1 103 . 1 1 25 25 GLN C C 13 176.907 0.000 . 1 . . . . . 23 Gln C . 27717 1 104 . 1 1 25 25 GLN CA C 13 56.807 0.000 . 1 . . . . . 23 Gln CA . 27717 1 105 . 1 1 25 25 GLN CB C 13 28.981 0.000 . 1 . . . . . 23 Gln CB . 27717 1 106 . 1 1 25 25 GLN N N 15 120.669 0.000 . 1 . . . . . 23 Gln N . 27717 1 107 . 1 1 26 26 GLN H H 1 8.411 0.000 . 1 . . . . . 24 Gln H . 27717 1 108 . 1 1 26 26 GLN C C 13 176.790 0.000 . 1 . . . . . 24 Gln C . 27717 1 109 . 1 1 26 26 GLN CA C 13 56.609 0.000 . 1 . . . . . 24 Gln CA . 27717 1 110 . 1 1 26 26 GLN CB C 13 28.980 0.000 . 1 . . . . . 24 Gln CB . 27717 1 111 . 1 1 26 26 GLN N N 15 120.766 0.000 . 1 . . . . . 24 Gln N . 27717 1 112 . 1 1 27 27 GLN H H 1 8.427 0.000 . 1 . . . . . 25 Gln H . 27717 1 113 . 1 1 27 27 GLN C C 13 176.630 0.000 . 1 . . . . . 25 Gln C . 27717 1 114 . 1 1 27 27 GLN CA C 13 56.412 0.000 . 1 . . . . . 25 Gln CA . 27717 1 115 . 1 1 27 27 GLN CB C 13 29.145 0.000 . 1 . . . . . 25 Gln CB . 27717 1 116 . 1 1 27 27 GLN N N 15 120.823 0.000 . 1 . . . . . 25 Gln N . 27717 1 117 . 1 1 28 28 GLN H H 1 8.438 0.000 . 1 . . . . . 26 Gln H . 27717 1 118 . 1 1 28 28 GLN C C 13 176.358 0.000 . 1 . . . . . 26 Gln C . 27717 1 119 . 1 1 28 28 GLN CA C 13 56.256 0.000 . 1 . . . . . 26 Gln CA . 27717 1 120 . 1 1 28 28 GLN CB C 13 29.222 0.000 . 1 . . . . . 26 Gln CB . 27717 1 121 . 1 1 28 28 GLN N N 15 120.954 0.000 . 1 . . . . . 26 Gln N . 27717 1 122 . 1 1 29 29 GLN H H 1 8.451 0.000 . 1 . . . . . 27 Gln H . 27717 1 123 . 1 1 29 29 GLN C C 13 176.072 0.000 . 1 . . . . . 27 Gln C . 27717 1 124 . 1 1 29 29 GLN CA C 13 55.963 0.000 . 1 . . . . . 27 Gln CA . 27717 1 125 . 1 1 29 29 GLN CB C 13 29.391 0.000 . 1 . . . . . 27 Gln CB . 27717 1 126 . 1 1 29 29 GLN N N 15 121.175 0.000 . 1 . . . . . 27 Gln N . 27717 1 127 . 1 1 30 30 GLN H H 1 8.479 0.000 . 1 . . . . . 28 Gln H . 27717 1 128 . 1 1 30 30 GLN C C 13 175.821 0.003 . 1 . . . . . 28 Gln C . 27717 1 129 . 1 1 30 30 GLN CA C 13 55.845 0.000 . 1 . . . . . 28 Gln CA . 27717 1 130 . 1 1 30 30 GLN CB C 13 29.411 0.000 . 1 . . . . . 28 Gln CB . 27717 1 131 . 1 1 30 30 GLN N N 15 121.859 0.000 . 1 . . . . . 28 Gln N . 27717 1 132 . 1 1 31 31 LYS H H 1 8.490 0.000 . 1 . . . . . 29 Lys H . 27717 1 133 . 1 1 31 31 LYS N N 15 112.188 0.000 . 1 . . . . . 29 Lys N . 27717 1 134 . 1 1 32 32 LYS H H 1 8.197 0.000 . 1 . . . . . 30 Lys H . 27717 1 135 . 1 1 32 32 LYS N N 15 117.097 0.000 . 1 . . . . . 30 Lys N . 27717 1 stop_ save_