data_51609 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51609 _Entry.Title ; Single alpha helix peptide u(P3-7)3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-31 _Entry.Accession_date 2022-08-31 _Entry.Last_release_date 2022-08-31 _Entry.Original_release_date 2022-08-31 _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 51609 2 Jonathan Piccirillo . . . 0000-0001-9131-7270 51609 3 Juan Aranda . . . 0000-0001-9385-4651 51609 4 Tammo Diercks . . . 0000-0002-5200-0905 51609 5 Borja Mateos . . . 0000-0002-0310-4943 51609 6 Carla Garcia-Cabau . . . 0000-0003-0533-0642 51609 7 Macarena Sanchez-Navarro . . . 0000-0002-0159-2381 51609 8 Busra Topal . . . 0000-0003-4982-4134 51609 9 Mateusz Biesaga . . . 0000-0001-6443-1270 51609 10 Lasse Staby . . . 0000-0002-5588-5163 51609 11 Birthe Kragelund . . . 0000-0002-7454-1761 51609 12 Jesus Garcia . . . 0000-0003-2961-9790 51609 13 Oscar Millet . . . 0000-0001-8748-4105 51609 14 Modesto Orozco . . . 0000-0002-8608-3278 51609 15 Murray Coles . . . 0000-0001-6716-6150 51609 16 Ramon Crehuet . . . 0000-0002-6687-382X 51609 17 Xavier Salvatella . . . 0000-0002-8371-4185 51609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 51609 '15N chemical shifts' 25 51609 '1H chemical shifts' 25 51609 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 2022-08-31 update BMRB 'update entry citation' 51609 1 . . 2022-11-04 2022-08-31 original author 'original release' 51609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51608 'Single alpha helix peptide u(P3-7)2' 51609 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51609 _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 . . . . 51609 1 2 Jonathan Piccirillo . G. . . 51609 1 3 Juan Aranda . . . . 51609 1 4 Tammo Diercks . . . . 51609 1 5 Borja Mateos . . . . 51609 1 6 Carla Garcia-Cabau . . . . 51609 1 7 Macarena Sanchez-Navarro . . . . 51609 1 8 Busra Topal . . . . 51609 1 9 Mateusz Biesaga . . . . 51609 1 10 Lasse Staby . . . . 51609 1 11 Birthe Kragelund . B. . . 51609 1 12 Jesus Garcia . . . . 51609 1 13 Oscar Millet . . . . 51609 1 14 Modesto Orozco . . . . 51609 1 15 Murray Coles . . . . 51609 1 16 Ramon Crehuet . . . . 51609 1 17 Xavier Salvatella . . . . 51609 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SAH, scaffold, peptide, target, PPIs' 51609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51609 _Assembly.ID 1 _Assembly.Name u(P3-7)3 _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 u(P3-7)3 1 $entity_1 . . yes native no no . . . 51609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51609 _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 ; KKLAALQALQALQALQALQA AQAAKKY ; _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 27 _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_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 . LYS . 51609 1 2 . LYS . 51609 1 3 . LEU . 51609 1 4 . ALA . 51609 1 5 . ALA . 51609 1 6 . LEU . 51609 1 7 . GLN . 51609 1 8 . ALA . 51609 1 9 . LEU . 51609 1 10 . GLN . 51609 1 11 . ALA . 51609 1 12 . LEU . 51609 1 13 . GLN . 51609 1 14 . ALA . 51609 1 15 . LEU . 51609 1 16 . GLN . 51609 1 17 . ALA . 51609 1 18 . LEU . 51609 1 19 . GLN . 51609 1 20 . ALA . 51609 1 21 . ALA . 51609 1 22 . GLN . 51609 1 23 . ALA . 51609 1 24 . ALA . 51609 1 25 . LYS . 51609 1 26 . LYS . 51609 1 27 . TYR . 51609 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 51609 1 . LYS 2 2 51609 1 . LEU 3 3 51609 1 . ALA 4 4 51609 1 . ALA 5 5 51609 1 . LEU 6 6 51609 1 . GLN 7 7 51609 1 . ALA 8 8 51609 1 . LEU 9 9 51609 1 . GLN 10 10 51609 1 . ALA 11 11 51609 1 . LEU 12 12 51609 1 . GLN 13 13 51609 1 . ALA 14 14 51609 1 . LEU 15 15 51609 1 . GLN 16 16 51609 1 . ALA 17 17 51609 1 . LEU 18 18 51609 1 . GLN 19 19 51609 1 . ALA 20 20 51609 1 . ALA 21 21 51609 1 . GLN 22 22 51609 1 . ALA 23 23 51609 1 . ALA 24 24 51609 1 . LYS 25 25 51609 1 . LYS 26 26 51609 1 . TYR 27 27 51609 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 51609 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 51609 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 51609 _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 . . . 51609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51609 _Sample.ID 1 _Sample.Name u(P3-7)3_278K _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 u(P3-7)3 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 100 . . uM . . . . 51609 1 2 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 51609 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51609 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 51609 _Sample_condition_list.ID 1 _Sample_condition_list.Name NMR_278K _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 51609 1 pH 7.4 . pH 51609 1 pressure 1 . atm 51609 1 temperature 278 . K 51609 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51609 _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' . 51609 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51609 _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 . 51609 2 processing . 51609 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51609 _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 . 51609 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51609 _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 . 51609 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 51609 _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 51609 _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 51609 _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 . . . . . . . . . . . . . . . . . 51609 1 2 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 1 3 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 1 4 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 1 6 '2D CACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 1 7 '2D CON' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51609 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 51609 _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 . . . . . 51609 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.0 . . . . . 51609 1 N 15 DSS nitrogen . . . . ppm 0.0 internal direct 1.0 . . . . . 51609 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 51609 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name u(P3-7)3 _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' . . . 51609 1 2 '3D HN(CA)CO' . . . 51609 1 3 '3D HN(CO)CA' . . . 51609 1 4 '3D HNCA' . . . 51609 1 5 '3D HN(CO)CACB' . . . 51609 1 6 '2D CACO' . . . 51609 1 7 '2D CON' . . . 51609 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 . . 51609 1 2 $software_2 . . 51609 1 3 $software_3 . . 51609 1 4 $software_4 . . 51609 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 2 2 LYS C C 13 176.790 0.000 . 1 . . . . . 2 LYS C . 51609 1 2 . 1 . 1 2 2 LYS CA C 13 56.527 0.000 . 1 . . . . . 2 LYS CA . 51609 1 3 . 1 . 1 2 2 LYS CB C 13 32.988 0.000 . 1 . . . . . 2 LYS CB . 51609 1 4 . 1 . 1 3 3 LEU H H 1 8.646 0.001 . 1 . . . . . 3 LEU H . 51609 1 5 . 1 . 1 3 3 LEU C C 13 177.619 0.000 . 1 . . . . . 3 LEU C . 51609 1 6 . 1 . 1 3 3 LEU CA C 13 55.686 0.000 . 1 . . . . . 3 LEU CA . 51609 1 7 . 1 . 1 3 3 LEU CB C 13 42.267 0.000 . 1 . . . . . 3 LEU CB . 51609 1 8 . 1 . 1 3 3 LEU N N 15 124.743 0.018 . 1 . . . . . 3 LEU N . 51609 1 9 . 1 . 1 4 4 ALA H H 1 8.541 0.002 . 1 . . . . . 4 ALA H . 51609 1 10 . 1 . 1 4 4 ALA C C 13 178.755 0.000 . 1 . . . . . 4 ALA C . 51609 1 11 . 1 . 1 4 4 ALA CA C 13 53.366 0.000 . 1 . . . . . 4 ALA CA . 51609 1 12 . 1 . 1 4 4 ALA CB C 13 18.682 0.000 . 1 . . . . . 4 ALA CB . 51609 1 13 . 1 . 1 4 4 ALA N N 15 124.939 0.004 . 1 . . . . . 4 ALA N . 51609 1 14 . 1 . 1 5 5 ALA H H 1 8.391 0.002 . 1 . . . . . 5 ALA H . 51609 1 15 . 1 . 1 5 5 ALA C C 13 179.654 0.000 . 1 . . . . . 5 ALA C . 51609 1 16 . 1 . 1 5 5 ALA CA C 13 54.097 0.000 . 1 . . . . . 5 ALA CA . 51609 1 17 . 1 . 1 5 5 ALA CB C 13 18.484 0.000 . 1 . . . . . 5 ALA CB . 51609 1 18 . 1 . 1 5 5 ALA N N 15 122.603 0.008 . 1 . . . . . 5 ALA N . 51609 1 19 . 1 . 1 6 6 LEU H H 1 8.243 0.002 . 1 . . . . . 6 LEU H . 51609 1 20 . 1 . 1 6 6 LEU C C 13 178.801 0.000 . 1 . . . . . 6 LEU C . 51609 1 21 . 1 . 1 6 6 LEU CA C 13 57.055 0.000 . 1 . . . . . 6 LEU CA . 51609 1 22 . 1 . 1 6 6 LEU CB C 13 41.680 0.000 . 1 . . . . . 6 LEU CB . 51609 1 23 . 1 . 1 6 6 LEU N N 15 120.755 0.004 . 1 . . . . . 6 LEU N . 51609 1 24 . 1 . 1 7 7 GLN H H 1 8.234 0.002 . 1 . . . . . 7 GLN H . 51609 1 25 . 1 . 1 7 7 GLN C C 13 178.351 0.000 . 1 . . . . . 7 GLN C . 51609 1 26 . 1 . 1 7 7 GLN CA C 13 58.293 0.000 . 1 . . . . . 7 GLN CA . 51609 1 27 . 1 . 1 7 7 GLN CB C 13 28.505 0.000 . 1 . . . . . 7 GLN CB . 51609 1 28 . 1 . 1 7 7 GLN N N 15 119.641 0.003 . 1 . . . . . 7 GLN N . 51609 1 29 . 1 . 1 8 8 ALA H H 1 8.318 0.001 . 1 . . . . . 8 ALA H . 51609 1 30 . 1 . 1 8 8 ALA C C 13 180.049 0.000 . 1 . . . . . 8 ALA C . 51609 1 31 . 1 . 1 8 8 ALA CA C 13 54.567 0.000 . 1 . . . . . 8 ALA CA . 51609 1 32 . 1 . 1 8 8 ALA CB C 13 18.021 0.000 . 1 . . . . . 8 ALA CB . 51609 1 33 . 1 . 1 8 8 ALA N N 15 123.480 0.006 . 1 . . . . . 8 ALA N . 51609 1 34 . 1 . 1 9 9 LEU H H 1 8.054 0.001 . 1 . . . . . 9 LEU H . 51609 1 35 . 1 . 1 9 9 LEU C C 13 179.096 0.000 . 1 . . . . . 9 LEU C . 51609 1 36 . 1 . 1 9 9 LEU CA C 13 57.585 0.000 . 1 . . . . . 9 LEU CA . 51609 1 37 . 1 . 1 9 9 LEU CB C 13 41.644 0.000 . 1 . . . . . 9 LEU CB . 51609 1 38 . 1 . 1 9 9 LEU N N 15 121.280 0.003 . 1 . . . . . 9 LEU N . 51609 1 39 . 1 . 1 10 10 GLN H H 1 8.339 0.001 . 1 . . . . . 10 GLN H . 51609 1 40 . 1 . 1 10 10 GLN C C 13 178.889 0.000 . 1 . . . . . 10 GLN C . 51609 1 41 . 1 . 1 10 10 GLN CA C 13 58.583 0.000 . 1 . . . . . 10 GLN CA . 51609 1 42 . 1 . 1 10 10 GLN CB C 13 28.049 0.000 . 1 . . . . . 10 GLN CB . 51609 1 43 . 1 . 1 10 10 GLN N N 15 119.259 0.002 . 1 . . . . . 10 GLN N . 51609 1 44 . 1 . 1 11 11 ALA H H 1 8.171 0.001 . 1 . . . . . 11 ALA H . 51609 1 45 . 1 . 1 11 11 ALA C C 13 180.286 0.000 . 1 . . . . . 11 ALA C . 51609 1 46 . 1 . 1 11 11 ALA CA C 13 54.716 0.000 . 1 . . . . . 11 ALA CA . 51609 1 47 . 1 . 1 11 11 ALA CB C 13 17.861 0.000 . 1 . . . . . 11 ALA CB . 51609 1 48 . 1 . 1 11 11 ALA N N 15 123.051 0.003 . 1 . . . . . 11 ALA N . 51609 1 49 . 1 . 1 12 12 LEU H H 1 7.987 0.002 . 1 . . . . . 12 LEU H . 51609 1 50 . 1 . 1 12 12 LEU C C 13 179.293 0.000 . 1 . . . . . 12 LEU C . 51609 1 51 . 1 . 1 12 12 LEU CA C 13 57.739 0.000 . 1 . . . . . 12 LEU CA . 51609 1 52 . 1 . 1 12 12 LEU CB C 13 41.771 0.000 . 1 . . . . . 12 LEU CB . 51609 1 53 . 1 . 1 12 12 LEU N N 15 121.511 0.006 . 1 . . . . . 12 LEU N . 51609 1 54 . 1 . 1 13 13 GLN H H 1 8.447 0.007 . 1 . . . . . 13 GLN H . 51609 1 55 . 1 . 1 13 13 GLN C C 13 179.079 0.000 . 1 . . . . . 13 GLN C . 51609 1 56 . 1 . 1 13 13 GLN CA C 13 58.626 0.000 . 1 . . . . . 13 GLN CA . 51609 1 57 . 1 . 1 13 13 GLN CB C 13 28.071 0.000 . 1 . . . . . 13 GLN CB . 51609 1 58 . 1 . 1 13 13 GLN N N 15 119.214 0.007 . 1 . . . . . 13 GLN N . 51609 1 59 . 1 . 1 14 14 ALA H H 1 8.157 0.004 . 1 . . . . . 14 ALA H . 51609 1 60 . 1 . 1 14 14 ALA C C 13 180.303 0.000 . 1 . . . . . 14 ALA C . 51609 1 61 . 1 . 1 14 14 ALA CA C 13 54.779 0.000 . 1 . . . . . 14 ALA CA . 51609 1 62 . 1 . 1 14 14 ALA CB C 13 17.845 0.000 . 1 . . . . . 14 ALA CB . 51609 1 63 . 1 . 1 14 14 ALA N N 15 122.993 0.013 . 1 . . . . . 14 ALA N . 51609 1 64 . 1 . 1 15 15 LEU H H 1 7.936 0.001 . 1 . . . . . 15 LEU H . 51609 1 65 . 1 . 1 15 15 LEU C C 13 179.450 0.000 . 1 . . . . . 15 LEU C . 51609 1 66 . 1 . 1 15 15 LEU CA C 13 57.726 0.000 . 1 . . . . . 15 LEU CA . 51609 1 67 . 1 . 1 15 15 LEU CB C 13 41.771 0.000 . 1 . . . . . 15 LEU CB . 51609 1 68 . 1 . 1 15 15 LEU N N 15 121.309 0.005 . 1 . . . . . 15 LEU N . 51609 1 69 . 1 . 1 16 16 GLN H H 1 8.453 0.003 . 1 . . . . . 16 GLN H . 51609 1 70 . 1 . 1 16 16 GLN C C 13 178.935 0.000 . 1 . . . . . 16 GLN C . 51609 1 71 . 1 . 1 16 16 GLN CA C 13 58.528 0.000 . 1 . . . . . 16 GLN CA . 51609 1 72 . 1 . 1 16 16 GLN CB C 13 27.990 0.000 . 1 . . . . . 16 GLN CB . 51609 1 73 . 1 . 1 16 16 GLN N N 15 119.224 0.008 . 1 . . . . . 16 GLN N . 51609 1 74 . 1 . 1 17 17 ALA H H 1 8.123 0.002 . 1 . . . . . 17 ALA H . 51609 1 75 . 1 . 1 17 17 ALA C C 13 180.334 0.000 . 1 . . . . . 17 ALA C . 51609 1 76 . 1 . 1 17 17 ALA CA C 13 54.632 0.000 . 1 . . . . . 17 ALA CA . 51609 1 77 . 1 . 1 17 17 ALA CB C 13 17.890 0.000 . 1 . . . . . 17 ALA CB . 51609 1 78 . 1 . 1 17 17 ALA N N 15 122.782 0.003 . 1 . . . . . 17 ALA N . 51609 1 79 . 1 . 1 18 18 LEU H H 1 7.924 0.001 . 1 . . . . . 18 LEU H . 51609 1 80 . 1 . 1 18 18 LEU C C 13 179.381 0.000 . 1 . . . . . 18 LEU C . 51609 1 81 . 1 . 1 18 18 LEU CA C 13 57.538 0.000 . 1 . . . . . 18 LEU CA . 51609 1 82 . 1 . 1 18 18 LEU CB C 13 41.959 0.000 . 1 . . . . . 18 LEU CB . 51609 1 83 . 1 . 1 18 18 LEU N N 15 121.402 0.010 . 1 . . . . . 18 LEU N . 51609 1 84 . 1 . 1 19 19 GLN H H 1 8.329 0.001 . 1 . . . . . 19 GLN H . 51609 1 85 . 1 . 1 19 19 GLN C C 13 178.628 0.000 . 1 . . . . . 19 GLN C . 51609 1 86 . 1 . 1 19 19 GLN CA C 13 58.166 0.000 . 1 . . . . . 19 GLN CA . 51609 1 87 . 1 . 1 19 19 GLN CB C 13 28.191 0.000 . 1 . . . . . 19 GLN CB . 51609 1 88 . 1 . 1 19 19 GLN N N 15 119.101 0.006 . 1 . . . . . 19 GLN N . 51609 1 89 . 1 . 1 20 20 ALA H H 1 8.209 0.001 . 1 . . . . . 20 ALA H . 51609 1 90 . 1 . 1 20 20 ALA C C 13 179.588 0.000 . 1 . . . . . 20 ALA C . 51609 1 91 . 1 . 1 20 20 ALA CA C 13 54.225 0.000 . 1 . . . . . 20 ALA CA . 51609 1 92 . 1 . 1 20 20 ALA CB C 13 18.058 0.000 . 1 . . . . . 20 ALA CB . 51609 1 93 . 1 . 1 20 20 ALA N N 15 122.859 0.006 . 1 . . . . . 20 ALA N . 51609 1 94 . 1 . 1 21 21 ALA H H 1 7.972 0.002 . 1 . . . . . 21 ALA H . 51609 1 95 . 1 . 1 21 21 ALA C C 13 179.665 0.000 . 1 . . . . . 21 ALA C . 51609 1 96 . 1 . 1 21 21 ALA CA C 13 54.013 0.000 . 1 . . . . . 21 ALA CA . 51609 1 97 . 1 . 1 21 21 ALA CB C 13 18.322 0.000 . 1 . . . . . 21 ALA CB . 51609 1 98 . 1 . 1 21 21 ALA N N 15 121.570 0.008 . 1 . . . . . 21 ALA N . 51609 1 99 . 1 . 1 22 22 GLN H H 1 8.108 0.001 . 1 . . . . . 22 GLN H . 51609 1 100 . 1 . 1 22 22 GLN C C 13 177.241 0.000 . 1 . . . . . 22 GLN C . 51609 1 101 . 1 . 1 22 22 GLN CA C 13 57.051 0.000 . 1 . . . . . 22 GLN CA . 51609 1 102 . 1 . 1 22 22 GLN CB C 13 28.684 0.000 . 1 . . . . . 22 GLN CB . 51609 1 103 . 1 . 1 22 22 GLN N N 15 117.893 0.005 . 1 . . . . . 22 GLN N . 51609 1 104 . 1 . 1 23 23 ALA H H 1 7.998 0.001 . 1 . . . . . 23 ALA H . 51609 1 105 . 1 . 1 23 23 ALA C C 13 178.005 0.000 . 1 . . . . . 23 ALA C . 51609 1 106 . 1 . 1 23 23 ALA CA C 13 53.170 0.000 . 1 . . . . . 23 ALA CA . 51609 1 107 . 1 . 1 23 23 ALA CB C 13 18.689 0.000 . 1 . . . . . 23 ALA CB . 51609 1 108 . 1 . 1 23 23 ALA N N 15 122.917 0.004 . 1 . . . . . 23 ALA N . 51609 1 109 . 1 . 1 24 24 ALA H H 1 7.877 0.001 . 1 . . . . . 24 ALA H . 51609 1 110 . 1 . 1 24 24 ALA C C 13 177.743 0.000 . 1 . . . . . 24 ALA C . 51609 1 111 . 1 . 1 24 24 ALA CA C 13 52.547 0.000 . 1 . . . . . 24 ALA CA . 51609 1 112 . 1 . 1 24 24 ALA CB C 13 18.908 0.000 . 1 . . . . . 24 ALA CB . 51609 1 113 . 1 . 1 24 24 ALA N N 15 121.363 0.005 . 1 . . . . . 24 ALA N . 51609 1 114 . 1 . 1 25 25 LYS H H 1 7.973 0.002 . 1 . . . . . 25 LYS H . 51609 1 115 . 1 . 1 25 25 LYS C C 13 176.141 0.000 . 1 . . . . . 25 LYS C . 51609 1 116 . 1 . 1 25 25 LYS CA C 13 56.391 0.000 . 1 . . . . . 25 LYS CA . 51609 1 117 . 1 . 1 25 25 LYS CB C 13 32.826 0.000 . 1 . . . . . 25 LYS CB . 51609 1 118 . 1 . 1 25 25 LYS N N 15 120.329 0.005 . 1 . . . . . 25 LYS N . 51609 1 119 . 1 . 1 26 26 LYS H H 1 8.280 0.001 . 1 . . . . . 26 LYS H . 51609 1 120 . 1 . 1 26 26 LYS C C 13 175.229 0.000 . 1 . . . . . 26 LYS C . 51609 1 121 . 1 . 1 26 26 LYS CA C 13 56.030 0.000 . 1 . . . . . 26 LYS CA . 51609 1 122 . 1 . 1 26 26 LYS CB C 13 33.100 0.000 . 1 . . . . . 26 LYS CB . 51609 1 123 . 1 . 1 26 26 LYS N N 15 123.227 0.007 . 1 . . . . . 26 LYS N . 51609 1 124 . 1 . 1 27 27 TYR H H 1 7.839 0.001 . 1 . . . . . 27 TYR H . 51609 1 125 . 1 . 1 27 27 TYR C C 13 180.493 0.000 . 1 . . . . . 27 TYR C . 51609 1 126 . 1 . 1 27 27 TYR CA C 13 59.163 0.000 . 1 . . . . . 27 TYR CA . 51609 1 127 . 1 . 1 27 27 TYR N N 15 126.192 0.006 . 1 . . . . . 27 TYR N . 51609 1 stop_ save_