data_51567 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51567 _Entry.Title ; Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-16 _Entry.Accession_date 2022-08-16 _Entry.Last_release_date 2022-08-16 _Entry.Original_release_date 2022-08-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 Albert Escobedo . . . 0000-0001-7295-5111 51567 2 Jonathan Piccirillo . . . 0000-0001-9131-7270 51567 3 Juan Aranda . . . 0000-0001-9385-4651 51567 4 Tammo Diercks . . . 0000-0002-5200-0905 51567 5 Borja Mateos . . . 0000-0002-0310-4943 51567 6 Carla Garcia-Cabau . . . 0000-0003-0533-0642 51567 7 Macarena Sanchez-Navarro . . . 0000-0002-0159-2381 51567 8 Busra Topal . . . 0000-0003-4982-4134 51567 9 Mateusz Biesaga . . . 0000-0001-6443-1270 51567 10 Lasse Staby . . . 0000-0002-5588-5163 51567 11 Birthe Kragelund . . . 0000-0002-7454-1761 51567 12 Jesus Garcia . . . 0000-0003-2961-9790 51567 13 Oscar Millet . . . 0000-0001-8748-4105 51567 14 Modesto Orozco . . . 0000-0002-8608-3278 51567 15 Murray Coles . . . 0000-0001-6716-6150 51567 16 Ramon Crehuet . . . 0000-0002-6687-382X 51567 17 Xavier Salvatella . . . 0000-0002-8371-4185 51567 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51567 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 50 51567 '15N chemical shifts' 24 51567 '1H chemical shifts' 24 51567 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-12-02 2022-08-16 update BMRB 'update entry citation' 51567 1 . . 2022-11-04 2022-08-16 original author 'original release' 51567 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51568 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3E' 51567 BMRB 51569 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3F' 51567 BMRB 51570 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3H' 51567 BMRB 51571 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3I' 51567 BMRB 51572 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3K' 51567 BMRB 51573 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3M' 51567 BMRB 51574 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3R' 51567 BMRB 51575 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3S' 51567 BMRB 51576 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3T' 51567 BMRB 51577 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3V' 51567 BMRB 51578 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3W' 51567 BMRB 51579 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant L3Y' 51567 BMRB 51580 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant Q1E' 51567 BMRB 51581 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant Q4E' 51567 BMRB 51582 'Androgen receptor (AR) polyQ derived peptide L4Q16 variant Q5E' 51567 BMRB 51583 'TATA-box binding protein (TBP) derived polyQ peptide (16-mer pQ)' 51567 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51567 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36400768 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A glutamine-based single alpha-helix scaffold to target globular proteins ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 13 _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 7073 _Citation.Page_last 7073 _Citation.Year 2022 _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 . . . . 51567 1 2 Jonathan Piccirillo . G. . . 51567 1 3 Juan Aranda . . . . 51567 1 4 Tammo Diercks . . . . 51567 1 5 Borja Mateos . . . . 51567 1 6 Carla Garcia-Cabau . . . . 51567 1 7 Macarena Sanchez-Navarro . . . . 51567 1 8 Busra Topal . . . . 51567 1 9 Mateusz Biesaga . . . . 51567 1 10 Lasse Staby . . . . 51567 1 11 Birthe Kragelund . B. . . 51567 1 12 Jesus Garcia . . . . 51567 1 13 Oscar Millet . . . . 51567 1 14 Modesto Orozco . . . . 51567 1 15 Murray Coles . . . . 51567 1 16 Ramon Crehuet . . . . 51567 1 17 Xavier Salvatella . . . . 51567 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAH, scaffold, peptide, target, PPIs' 51567 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51567 _Assembly.ID 1 _Assembly.Name L3AQ16 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 L3AQ16 1 $entity_1 . . yes native no no . . . 51567 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51567 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; KKPGASLLLAQQQQQQQQQQ QQQQQQKKY ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'First residue should be numbered 49' _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P10275 . AR . . . . . . . . . . . . . . 51567 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 49 LYS . 51567 1 2 50 LYS . 51567 1 3 51 PRO . 51567 1 4 52 GLY . 51567 1 5 53 ALA . 51567 1 6 54 SER . 51567 1 7 55 LEU . 51567 1 8 56 LEU . 51567 1 9 57 LEU . 51567 1 10 58 ALA . 51567 1 11 59 GLN . 51567 1 12 60 GLN . 51567 1 13 61 GLN . 51567 1 14 62 GLN . 51567 1 15 63 GLN . 51567 1 16 64 GLN . 51567 1 17 65 GLN . 51567 1 18 66 GLN . 51567 1 19 67 GLN . 51567 1 20 68 GLN . 51567 1 21 69 GLN . 51567 1 22 70 GLN . 51567 1 23 71 GLN . 51567 1 24 72 GLN . 51567 1 25 73 GLN . 51567 1 26 74 GLN . 51567 1 27 75 LYS . 51567 1 28 76 LYS . 51567 1 29 77 TYR . 51567 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 51567 1 . LYS 2 2 51567 1 . PRO 3 3 51567 1 . GLY 4 4 51567 1 . ALA 5 5 51567 1 . SER 6 6 51567 1 . LEU 7 7 51567 1 . LEU 8 8 51567 1 . LEU 9 9 51567 1 . ALA 10 10 51567 1 . GLN 11 11 51567 1 . GLN 12 12 51567 1 . GLN 13 13 51567 1 . GLN 14 14 51567 1 . GLN 15 15 51567 1 . GLN 16 16 51567 1 . GLN 17 17 51567 1 . GLN 18 18 51567 1 . GLN 19 19 51567 1 . GLN 20 20 51567 1 . GLN 21 21 51567 1 . GLN 22 22 51567 1 . GLN 23 23 51567 1 . GLN 24 24 51567 1 . GLN 25 25 51567 1 . GLN 26 26 51567 1 . LYS 27 27 51567 1 . LYS 28 28 51567 1 . TYR 29 29 51567 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51567 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . L57A . . . . . . . . . . . 51567 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51567 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pDEST17 . . . 51567 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51567 _Sample.ID 1 _Sample.Name L3AQ16 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 L3AQ16 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51567 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51567 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51567 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 51567 _Sample_condition_list.ID 1 _Sample_condition_list.Name NMR_physiologic_pH _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' 120 . mM 51567 1 pH 7.4 . pH 51567 1 pressure 1 . atm 51567 1 temperature 278 . K 51567 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51567 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51567 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51567 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51567 2 processing . 51567 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51567 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51567 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51567 _Software.ID 4 _Software.Type . _Software.Name qMDD _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51567 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51567 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51567 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name B600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51567 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 6 '2D CACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 7 '2D CON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51567 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51567 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name CS_ref _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 carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . 51567 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51567 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . 51567 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51567 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name L3A_chemshifts _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 $chem_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 '3D HNCO' . . . 51567 1 2 '3D HN(CA)CO' . . . 51567 1 3 '3D HN(CO)CA' . . . 51567 1 4 '3D HNCA' . . . 51567 1 5 '3D HN(CO)CACB' . . . 51567 1 6 '2D CACO' . . . 51567 1 7 '2D CON' . . . 51567 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51567 1 2 $software_2 . . 51567 1 3 $software_3 . . 51567 1 4 $software_4 . . 51567 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 GLY C C 13 174.192 0.004 . 1 . . . . . 52 GLY C . 51567 1 2 . 1 . 1 4 4 GLY CA C 13 45.110 0.000 . 1 . . . . . 52 GLY CA . 51567 1 3 . 1 . 1 5 5 ALA H H 1 8.356 0.002 . 1 . . . . . 53 ALA H . 51567 1 4 . 1 . 1 5 5 ALA C C 13 178.662 0.007 . 1 . . . . . 53 ALA C . 51567 1 5 . 1 . 1 5 5 ALA CA C 13 53.196 0.000 . 1 . . . . . 53 ALA CA . 51567 1 6 . 1 . 1 5 5 ALA N N 15 123.993 0.000 . 1 . . . . . 53 ALA N . 51567 1 7 . 1 . 1 6 6 SER H H 1 8.565 0.000 . 1 . . . . . 54 SER H . 51567 1 8 . 1 . 1 6 6 SER C C 13 175.490 0.005 . 1 . . . . . 54 SER C . 51567 1 9 . 1 . 1 6 6 SER CA C 13 59.068 0.000 . 1 . . . . . 54 SER CA . 51567 1 10 . 1 . 1 6 6 SER N N 15 115.193 0.010 . 1 . . . . . 54 SER N . 51567 1 11 . 1 . 1 7 7 LEU H H 1 8.324 0.002 . 1 . . . . . 55 LEU H . 51567 1 12 . 1 . 1 7 7 LEU C C 13 178.025 0.009 . 1 . . . . . 55 LEU C . 51567 1 13 . 1 . 1 7 7 LEU CA C 13 56.142 0.000 . 1 . . . . . 55 LEU CA . 51567 1 14 . 1 . 1 7 7 LEU N N 15 125.182 0.007 . 1 . . . . . 55 LEU N . 51567 1 15 . 1 . 1 8 8 LEU H H 1 8.106 0.002 . 1 . . . . . 56 LEU H . 51567 1 16 . 1 . 1 8 8 LEU C C 13 178.345 0.006 . 1 . . . . . 56 LEU C . 51567 1 17 . 1 . 1 8 8 LEU CA C 13 56.174 0.000 . 1 . . . . . 56 LEU CA . 51567 1 18 . 1 . 1 8 8 LEU N N 15 121.532 0.013 . 1 . . . . . 56 LEU N . 51567 1 19 . 1 . 1 9 9 LEU H H 1 8.105 0.002 . 1 . . . . . 57 LEU H . 51567 1 20 . 1 . 1 9 9 LEU C C 13 178.299 0.007 . 1 . . . . . 57 LEU C . 51567 1 21 . 1 . 1 9 9 LEU CA C 13 56.346 0.000 . 1 . . . . . 57 LEU CA . 51567 1 22 . 1 . 1 9 9 LEU N N 15 121.769 0.011 . 1 . . . . . 57 LEU N . 51567 1 23 . 1 . 1 10 10 ALA H H 1 8.190 0.002 . 1 . . . . . 58 ALA H . 51567 1 24 . 1 . 1 10 10 ALA C C 13 179.476 0.008 . 1 . . . . . 58 ALA C . 51567 1 25 . 1 . 1 10 10 ALA CA C 13 53.918 0.000 . 1 . . . . . 58 ALA CA . 51567 1 26 . 1 . 1 10 10 ALA N N 15 122.908 0.002 . 1 . . . . . 58 ALA N . 51567 1 27 . 1 . 1 11 11 GLN H H 1 8.290 0.002 . 1 . . . . . 59 GLN H . 51567 1 28 . 1 . 1 11 11 GLN C C 13 177.653 0.005 . 1 . . . . . 59 GLN C . 51567 1 29 . 1 . 1 11 11 GLN CA C 13 57.424 0.000 . 1 . . . . . 59 GLN CA . 51567 1 30 . 1 . 1 11 11 GLN N N 15 118.704 0.008 . 1 . . . . . 59 GLN N . 51567 1 31 . 1 . 1 12 12 GLN H H 1 8.376 0.001 . 1 . . . . . 60 GLN H . 51567 1 32 . 1 . 1 12 12 GLN C C 13 177.647 0.004 . 1 . . . . . 60 GLN C . 51567 1 33 . 1 . 1 12 12 GLN CA C 13 57.406 0.000 . 1 . . . . . 60 GLN CA . 51567 1 34 . 1 . 1 12 12 GLN N N 15 120.762 0.013 . 1 . . . . . 60 GLN N . 51567 1 35 . 1 . 1 13 13 GLN H H 1 8.461 0.002 . 1 . . . . . 61 GLN H . 51567 1 36 . 1 . 1 13 13 GLN C C 13 177.456 0.006 . 1 . . . . . 61 GLN C . 51567 1 37 . 1 . 1 13 13 GLN CA C 13 57.354 0.000 . 1 . . . . . 61 GLN CA . 51567 1 38 . 1 . 1 13 13 GLN N N 15 120.380 0.012 . 1 . . . . . 61 GLN N . 51567 1 39 . 1 . 1 14 14 GLN H H 1 8.332 0.002 . 1 . . . . . 62 GLN H . 51567 1 40 . 1 . 1 14 14 GLN C C 13 177.346 0.004 . 1 . . . . . 62 GLN C . 51567 1 41 . 1 . 1 14 14 GLN CA C 13 57.283 0.000 . 1 . . . . . 62 GLN CA . 51567 1 42 . 1 . 1 14 14 GLN N N 15 120.696 0.005 . 1 . . . . . 62 GLN N . 51567 1 43 . 1 . 1 15 15 GLN H H 1 8.377 0.000 . 1 . . . . . 63 GLN H . 51567 1 44 . 1 . 1 15 15 GLN C C 13 177.331 0.000 . 1 . . . . . 63 GLN C . 51567 1 45 . 1 . 1 15 15 GLN CA C 13 57.268 0.000 . 1 . . . . . 63 GLN CA . 51567 1 46 . 1 . 1 15 15 GLN N N 15 120.577 0.006 . 1 . . . . . 63 GLN N . 51567 1 47 . 1 . 1 16 16 GLN H H 1 8.382 0.000 . 1 . . . . . 64 GLN H . 51567 1 48 . 1 . 1 16 16 GLN C C 13 177.287 0.008 . 1 . . . . . 64 GLN C . 51567 1 49 . 1 . 1 16 16 GLN CA C 13 57.202 0.000 . 1 . . . . . 64 GLN CA . 51567 1 50 . 1 . 1 16 16 GLN N N 15 120.611 0.006 . 1 . . . . . 64 GLN N . 51567 1 51 . 1 . 1 17 17 GLN H H 1 8.388 0.000 . 1 . . . . . 65 GLN H . 51567 1 52 . 1 . 1 17 17 GLN C C 13 177.237 0.005 . 1 . . . . . 65 GLN C . 51567 1 53 . 1 . 1 17 17 GLN CA C 13 57.143 0.000 . 1 . . . . . 65 GLN CA . 51567 1 54 . 1 . 1 17 17 GLN N N 15 120.671 0.001 . 1 . . . . . 65 GLN N . 51567 1 55 . 1 . 1 18 18 GLN H H 1 8.406 0.002 . 1 . . . . . 66 GLN H . 51567 1 56 . 1 . 1 18 18 GLN C C 13 177.157 0.011 . 1 . . . . . 66 GLN C . 51567 1 57 . 1 . 1 18 18 GLN CA C 13 57.022 0.000 . 1 . . . . . 66 GLN CA . 51567 1 58 . 1 . 1 18 18 GLN N N 15 120.674 0.001 . 1 . . . . . 66 GLN N . 51567 1 59 . 1 . 1 19 19 GLN H H 1 8.408 0.001 . 1 . . . . . 67 GLN H . 51567 1 60 . 1 . 1 19 19 GLN C C 13 177.068 0.005 . 1 . . . . . 67 GLN C . 51567 1 61 . 1 . 1 19 19 GLN CA C 13 56.932 0.000 . 1 . . . . . 67 GLN CA . 51567 1 62 . 1 . 1 19 19 GLN N N 15 120.715 0.001 . 1 . . . . . 67 GLN N . 51567 1 63 . 1 . 1 20 20 GLN H H 1 8.414 0.000 . 1 . . . . . 68 GLN H . 51567 1 64 . 1 . 1 20 20 GLN C C 13 176.986 0.007 . 1 . . . . . 68 GLN C . 51567 1 65 . 1 . 1 20 20 GLN CA C 13 56.836 0.000 . 1 . . . . . 68 GLN CA . 51567 1 66 . 1 . 1 20 20 GLN N N 15 120.737 0.002 . 1 . . . . . 68 GLN N . 51567 1 67 . 1 . 1 21 21 GLN H H 1 8.419 0.000 . 1 . . . . . 69 GLN H . 51567 1 68 . 1 . 1 21 21 GLN C C 13 176.880 0.006 . 1 . . . . . 69 GLN C . 51567 1 69 . 1 . 1 21 21 GLN CA C 13 56.713 0.000 . 1 . . . . . 69 GLN CA . 51567 1 70 . 1 . 1 21 21 GLN N N 15 120.767 0.001 . 1 . . . . . 69 GLN N . 51567 1 71 . 1 . 1 22 22 GLN H H 1 8.427 0.001 . 1 . . . . . 70 GLN H . 51567 1 72 . 1 . 1 22 22 GLN C C 13 176.780 0.004 . 1 . . . . . 70 GLN C . 51567 1 73 . 1 . 1 22 22 GLN CA C 13 56.575 0.000 . 1 . . . . . 70 GLN CA . 51567 1 74 . 1 . 1 22 22 GLN N N 15 120.813 0.001 . 1 . . . . . 70 GLN N . 51567 1 75 . 1 . 1 23 23 GLN H H 1 8.439 0.002 . 1 . . . . . 71 GLN H . 51567 1 76 . 1 . 1 23 23 GLN C C 13 176.632 0.008 . 1 . . . . . 71 GLN C . 51567 1 77 . 1 . 1 23 23 GLN CA C 13 56.410 0.000 . 1 . . . . . 71 GLN CA . 51567 1 78 . 1 . 1 23 23 GLN N N 15 120.859 0.005 . 1 . . . . . 71 GLN N . 51567 1 79 . 1 . 1 24 24 GLN H H 1 8.447 0.003 . 1 . . . . . 72 GLN H . 51567 1 80 . 1 . 1 24 24 GLN C C 13 176.371 0.005 . 1 . . . . . 72 GLN C . 51567 1 81 . 1 . 1 24 24 GLN CA C 13 56.166 0.000 . 1 . . . . . 72 GLN CA . 51567 1 82 . 1 . 1 24 24 GLN N N 15 120.957 0.009 . 1 . . . . . 72 GLN N . 51567 1 83 . 1 . 1 25 25 GLN H H 1 8.452 0.002 . 1 . . . . . 73 GLN H . 51567 1 84 . 1 . 1 25 25 GLN C C 13 176.096 0.004 . 1 . . . . . 73 GLN C . 51567 1 85 . 1 . 1 25 25 GLN CA C 13 55.932 0.000 . 1 . . . . . 73 GLN CA . 51567 1 86 . 1 . 1 25 25 GLN N N 15 121.125 0.009 . 1 . . . . . 73 GLN N . 51567 1 87 . 1 . 1 26 26 GLN H H 1 8.461 0.002 . 1 . . . . . 74 GLN H . 51567 1 88 . 1 . 1 26 26 GLN C C 13 175.854 0.004 . 1 . . . . . 74 GLN C . 51567 1 89 . 1 . 1 26 26 GLN CA C 13 55.721 0.000 . 1 . . . . . 74 GLN CA . 51567 1 90 . 1 . 1 26 26 GLN N N 15 121.711 0.011 . 1 . . . . . 74 GLN N . 51567 1 91 . 1 . 1 27 27 LYS H H 1 8.438 0.002 . 1 . . . . . 75 LYS H . 51567 1 92 . 1 . 1 27 27 LYS C C 13 176.006 0.005 . 1 . . . . . 75 LYS C . 51567 1 93 . 1 . 1 27 27 LYS CA C 13 56.276 0.000 . 1 . . . . . 75 LYS CA . 51567 1 94 . 1 . 1 27 27 LYS N N 15 123.662 0.013 . 1 . . . . . 75 LYS N . 51567 1 95 . 1 . 1 28 28 LYS H H 1 8.423 0.002 . 1 . . . . . 76 LYS H . 51567 1 96 . 1 . 1 28 28 LYS C C 13 175.192 0.009 . 1 . . . . . 76 LYS C . 51567 1 97 . 1 . 1 28 28 LYS CA C 13 55.997 0.000 . 1 . . . . . 76 LYS CA . 51567 1 98 . 1 . 1 28 28 LYS N N 15 123.845 0.012 . 1 . . . . . 76 LYS N . 51567 1 stop_ save_