data_52054 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52054 _Entry.Title ; HsPEX14 237-245 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-07-24 _Entry.Accession_date 2023-07-24 _Entry.Last_release_date 2023-07-24 _Entry.Original_release_date 2023-07-24 _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 Leonidas Emmanouilidis . . . 0000-0001-8931-8901 52054 2 Stefan Gaussmann . . . 0000-0003-0225-5165 52054 3 Michael Sattler . . . 0000-0002-1594-0527 52054 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52054 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 52054 '15N chemical shifts' 9 52054 '1H chemical shifts' 77 52054 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 . . 2026-10-01 . original BMRB . 52054 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52048 'Human PEX5 TPR domain' 52054 BMRB 52055 'HsPEX14 C-terminal region' 52054 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52054 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Gatekeeping of peroxisomal import by an allosteric modulation of receptor/cargo interactions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nature Communications' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Leonidas Emmanouilidis . . . . 52054 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52054 _Assembly.ID 1 _Assembly.Name 'PEX14 237-245' _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 'PEX14 237-245' 1 $entity_1 . . yes native no no . . . 52054 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52054 _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 ; KIPSWQIPV ; _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 9 _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 ; Sequence of full protein: MASSEQAEQPSQPSSTPGSENVLPREPLIATAVKFLQNSR VRQSPLATRRAFLKKKGLTDEEIDMAFQQSGTAADEPSSL GPATQVVPVQPPHLISQPYSPAGSRWRDYGALAIIMAGIA FGFHQLYKKYLLPLILGGREDRKQLERMEAGLSELSGSVA QTVTQLQTTLASVQELLIQQQQKIQELAHELAAAKATTST NWILESQNINELKSEINSLKGLLLNRRQFPPSPSAPKIPS WQIPVKSPSPSSPAAVNHHSSSDISPVSNESTSSSPGKEG HSPEGSTVTYHLLGPQEEGEGVVDVKGQVRMEVQGEEEKR EDKEDEEDEEDDDVSHVDEEDCLGVQREDRRGGDGQINEQ VEKLRRPEGASNESERD ; _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 O75381 . PEX14_HUMAN . . . . . . . . . . . . . . 52054 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 1 237 LYS . 52054 1 2 238 ILE . 52054 1 3 239 PRO . 52054 1 4 240 SER . 52054 1 5 241 TRP . 52054 1 6 242 GLN . 52054 1 7 243 ILE . 52054 1 8 244 PRO . 52054 1 9 245 VAL . 52054 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 52054 1 . ILE 2 2 52054 1 . PRO 3 3 52054 1 . SER 4 4 52054 1 . TRP 5 5 52054 1 . GLN 6 6 52054 1 . ILE 7 7 52054 1 . PRO 8 8 52054 1 . VAL 9 9 52054 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 52054 _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 . . . . . . . . . . . . . 52054 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 52054 _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 K12 'BL21 DE3' . plasmid . . pETM11 . . 'was expressed as 234-251 peptide' 52054 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52054 _Sample.ID 1 _Sample.Name 'PEX14 237-245 H2O' _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 'PEX14 237-245' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.75 0.5 1.0 mM . . . . 52054 1 2 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52054 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52054 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 52054 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PEX14 237-245' _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' 83 . mM 52054 1 pH 6.5 . pH 52054 1 pressure 1 . atm 52054 1 temperature 298 . K 52054 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52054 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52054 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52054 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52054 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52054 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52054 3 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 52054 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52054 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name '600 MHz' _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 52054 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 1 2 '3D CBCANH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 1 3 '3D C(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 1 4 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 1 5 '2D 1H-13C HSQC aromatic' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52054 1 6 '3D 15N-separated NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 1 7 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52054 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 52054 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'PEX14 237-245' _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 . . . . . 52054 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52054 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52054 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 52054 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'PEX14 237-245' _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 '2D 1H-15N HSQC' . . . 52054 1 2 '3D CBCANH' . . . 52054 1 3 '3D C(CO)NH' . . . 52054 1 4 '2D 1H-13C HSQC' . . . 52054 1 5 '2D 1H-13C HSQC aromatic' . . . 52054 1 6 '3D 15N-separated NOESY' . . . 52054 1 7 '2D 1H-1H TOCSY' . . . 52054 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 . . 52054 1 2 $software_2 . . 52054 1 3 $software_3 . . 52054 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 1 1 LYS H H 1 8.380 0.004 . 1 . . . . . 237 LYS H . 52054 1 2 . 1 . 1 1 1 LYS HA H 1 4.251 0.003 . 1 . . . . . 237 LYS HA . 52054 1 3 . 1 . 1 1 1 LYS HB2 H 1 1.738 0.000 . 2 . . . . . 237 LYS HB2 . 52054 1 4 . 1 . 1 1 1 LYS HB3 H 1 1.691 0.010 . 2 . . . . . 237 LYS HB3 . 52054 1 5 . 1 . 1 1 1 LYS HG2 H 1 1.385 0.000 . 1 . . . . . 237 LYS HG2 . 52054 1 6 . 1 . 1 1 1 LYS HG3 H 1 1.385 0.000 . 1 . . . . . 237 LYS HG3 . 52054 1 7 . 1 . 1 1 1 LYS HD2 H 1 1.649 0.000 . 1 . . . . . 237 LYS HD2 . 52054 1 8 . 1 . 1 1 1 LYS HD3 H 1 1.649 0.000 . 1 . . . . . 237 LYS HD3 . 52054 1 9 . 1 . 1 1 1 LYS HE2 H 1 2.963 0.002 . 1 . . . . . 237 LYS HE2 . 52054 1 10 . 1 . 1 1 1 LYS HE3 H 1 2.963 0.002 . 1 . . . . . 237 LYS HE3 . 52054 1 11 . 1 . 1 1 1 LYS CA C 13 56.166 0.087 . 1 . . . . . 237 LYS CA . 52054 1 12 . 1 . 1 1 1 LYS CB C 13 32.909 0.024 . 1 . . . . . 237 LYS CB . 52054 1 13 . 1 . 1 1 1 LYS CG C 13 24.758 0.001 . 1 . . . . . 237 LYS CG . 52054 1 14 . 1 . 1 1 1 LYS CD C 13 29.012 0.000 . 1 . . . . . 237 LYS CD . 52054 1 15 . 1 . 1 1 1 LYS CE C 13 42.086 0.002 . 1 . . . . . 237 LYS CE . 52054 1 16 . 1 . 1 1 1 LYS N N 15 121.937 0.081 . 1 . . . . . 237 LYS N . 52054 1 17 . 1 . 1 2 2 ILE H H 1 8.116 0.004 . 1 . . . . . 238 ILE H . 52054 1 18 . 1 . 1 2 2 ILE HA H 1 4.391 0.000 . 1 . . . . . 238 ILE HA . 52054 1 19 . 1 . 1 2 2 ILE HB H 1 1.777 0.000 . 1 . . . . . 238 ILE HB . 52054 1 20 . 1 . 1 2 2 ILE HG12 H 1 1.413 0.000 . 2 . . . . . 238 ILE HG12 . 52054 1 21 . 1 . 1 2 2 ILE HG13 H 1 1.104 0.000 . 2 . . . . . 238 ILE HG13 . 52054 1 22 . 1 . 1 2 2 ILE HG21 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG21 . 52054 1 23 . 1 . 1 2 2 ILE HG22 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG22 . 52054 1 24 . 1 . 1 2 2 ILE HG23 H 1 0.871 0.000 . 1 . . . . . 238 ILE HG23 . 52054 1 25 . 1 . 1 2 2 ILE HD11 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD11 . 52054 1 26 . 1 . 1 2 2 ILE HD12 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD12 . 52054 1 27 . 1 . 1 2 2 ILE HD13 H 1 0.793 0.000 . 1 . . . . . 238 ILE HD13 . 52054 1 28 . 1 . 1 2 2 ILE CA C 13 58.393 0.037 . 1 . . . . . 238 ILE CA . 52054 1 29 . 1 . 1 2 2 ILE CB C 13 38.587 0.005 . 1 . . . . . 238 ILE CB . 52054 1 30 . 1 . 1 2 2 ILE CG1 C 13 26.773 0.002 . 1 . . . . . 238 ILE CG1 . 52054 1 31 . 1 . 1 2 2 ILE CG2 C 13 17.081 0.000 . 1 . . . . . 238 ILE CG2 . 52054 1 32 . 1 . 1 2 2 ILE CD1 C 13 12.593 0.000 . 1 . . . . . 238 ILE CD1 . 52054 1 33 . 1 . 1 2 2 ILE N N 15 123.862 0.028 . 1 . . . . . 238 ILE N . 52054 1 34 . 1 . 1 3 3 PRO HA H 1 4.261 0.000 . 1 . . . . . 239 PRO HA . 52054 1 35 . 1 . 1 3 3 PRO HB2 H 1 1.286 0.000 . 2 . . . . . 239 PRO HB2 . 52054 1 36 . 1 . 1 3 3 PRO HB3 H 1 1.970 0.000 . 2 . . . . . 239 PRO HB3 . 52054 1 37 . 1 . 1 3 3 PRO HG2 H 1 1.756 0.000 . 2 . . . . . 239 PRO HG2 . 52054 1 38 . 1 . 1 3 3 PRO HG3 H 1 1.955 0.002 . 2 . . . . . 239 PRO HG3 . 52054 1 39 . 1 . 1 3 3 PRO HD2 H 1 3.529 0.000 . 2 . . . . . 239 PRO HD2 . 52054 1 40 . 1 . 1 3 3 PRO HD3 H 1 3.785 0.000 . 2 . . . . . 239 PRO HD3 . 52054 1 41 . 1 . 1 3 3 PRO CA C 13 63.110 0.002 . 1 . . . . . 239 PRO CA . 52054 1 42 . 1 . 1 3 3 PRO CB C 13 31.922 0.001 . 1 . . . . . 239 PRO CB . 52054 1 43 . 1 . 1 3 3 PRO CG C 13 27.456 0.001 . 1 . . . . . 239 PRO CG . 52054 1 44 . 1 . 1 3 3 PRO CD C 13 50.876 0.039 . 1 . . . . . 239 PRO CD . 52054 1 45 . 1 . 1 4 4 SER H H 1 8.372 0.001 . 1 . . . . . 240 SER H . 52054 1 46 . 1 . 1 4 4 SER HA H 1 4.227 0.001 . 1 . . . . . 240 SER HA . 52054 1 47 . 1 . 1 4 4 SER HB2 H 1 3.870 0.009 . 2 . . . . . 240 SER HB2 . 52054 1 48 . 1 . 1 4 4 SER HB3 H 1 3.861 0.000 . 2 . . . . . 240 SER HB3 . 52054 1 49 . 1 . 1 4 4 SER CA C 13 59.289 0.075 . 1 . . . . . 240 SER CA . 52054 1 50 . 1 . 1 4 4 SER CB C 13 63.390 0.052 . 1 . . . . . 240 SER CB . 52054 1 51 . 1 . 1 4 4 SER N N 15 116.083 0.036 . 1 . . . . . 240 SER N . 52054 1 52 . 1 . 1 5 5 TRP H H 1 7.641 0.001 . 1 . . . . . 241 TRP H . 52054 1 53 . 1 . 1 5 5 TRP HA H 1 4.656 0.000 . 1 . . . . . 241 TRP HA . 52054 1 54 . 1 . 1 5 5 TRP HB2 H 1 3.364 0.002 . 2 . . . . . 241 TRP HB2 . 52054 1 55 . 1 . 1 5 5 TRP HB3 H 1 3.256 0.000 . 2 . . . . . 241 TRP HB3 . 52054 1 56 . 1 . 1 5 5 TRP HD1 H 1 7.279 0.000 . 1 . . . . . 241 TRP HD1 . 52054 1 57 . 1 . 1 5 5 TRP HE1 H 1 10.264 0.000 . 1 . . . . . 241 TRP HE1 . 52054 1 58 . 1 . 1 5 5 TRP HE3 H 1 7.576 0.006 . 1 . . . . . 241 TRP HE3 . 52054 1 59 . 1 . 1 5 5 TRP HZ2 H 1 7.499 0.000 . 1 . . . . . 241 TRP HZ2 . 52054 1 60 . 1 . 1 5 5 TRP HZ3 H 1 7.245 0.000 . 1 . . . . . 241 TRP HZ3 . 52054 1 61 . 1 . 1 5 5 TRP HH2 H 1 7.159 0.000 . 1 . . . . . 241 TRP HH2 . 52054 1 62 . 1 . 1 5 5 TRP CA C 13 56.978 0.085 . 1 . . . . . 241 TRP CA . 52054 1 63 . 1 . 1 5 5 TRP CB C 13 28.959 0.013 . 1 . . . . . 241 TRP CB . 52054 1 64 . 1 . 1 5 5 TRP CD1 C 13 127.419 0.000 . 1 . . . . . 241 TRP CD1 . 52054 1 65 . 1 . 1 5 5 TRP CE2 C 13 114.692 0.000 . 1 . . . . . 241 TRP CE2 . 52054 1 66 . 1 . 1 5 5 TRP CE3 C 13 120.955 0.000 . 1 . . . . . 241 TRP CE3 . 52054 1 67 . 1 . 1 5 5 TRP CZ2 C 13 114.692 0.000 . 1 . . . . . 241 TRP CZ2 . 52054 1 68 . 1 . 1 5 5 TRP CZ3 C 13 124.879 0.000 . 1 . . . . . 241 TRP CZ3 . 52054 1 69 . 1 . 1 5 5 TRP CH2 C 13 122.272 0.000 . 1 . . . . . 241 TRP CH2 . 52054 1 70 . 1 . 1 5 5 TRP N N 15 120.457 0.001 . 1 . . . . . 241 TRP N . 52054 1 71 . 1 . 1 5 5 TRP NE1 N 15 130.124 0.000 . 1 . . . . . 241 TRP NE1 . 52054 1 72 . 1 . 1 6 6 GLN H H 1 7.771 0.001 . 1 . . . . . 242 GLN H . 52054 1 73 . 1 . 1 6 6 GLN HA H 1 4.195 0.000 . 1 . . . . . 242 GLN HA . 52054 1 74 . 1 . 1 6 6 GLN HB2 H 1 1.853 0.000 . 2 . . . . . 242 GLN HB2 . 52054 1 75 . 1 . 1 6 6 GLN HB3 H 1 1.585 0.000 . 2 . . . . . 242 GLN HB3 . 52054 1 76 . 1 . 1 6 6 GLN HG2 H 1 1.997 0.000 . 2 . . . . . 242 GLN HG2 . 52054 1 77 . 1 . 1 6 6 GLN HG3 H 1 1.895 0.073 . 2 . . . . . 242 GLN HG3 . 52054 1 78 . 1 . 1 6 6 GLN HE21 H 1 6.751 0.007 . 1 . . . . . 242 GLN HE21 . 52054 1 79 . 1 . 1 6 6 GLN HE22 H 1 7.196 0.002 . 1 . . . . . 242 GLN HE22 . 52054 1 80 . 1 . 1 6 6 GLN CA C 13 55.504 0.064 . 1 . . . . . 242 GLN CA . 52054 1 81 . 1 . 1 6 6 GLN CB C 13 29.471 0.017 . 1 . . . . . 242 GLN CB . 52054 1 82 . 1 . 1 6 6 GLN CG C 13 33.618 0.001 . 1 . . . . . 242 GLN CG . 52054 1 83 . 1 . 1 6 6 GLN N N 15 121.589 0.103 . 1 . . . . . 242 GLN N . 52054 1 84 . 1 . 1 6 6 GLN NE2 N 15 111.488 0.021 . 1 . . . . . 242 GLN NE2 . 52054 1 85 . 1 . 1 7 7 ILE H H 1 7.879 0.001 . 1 . . . . . 243 ILE H . 52054 1 86 . 1 . 1 7 7 ILE HA H 1 4.264 0.000 . 1 . . . . . 243 ILE HA . 52054 1 87 . 1 . 1 7 7 ILE HB H 1 1.812 0.000 . 1 . . . . . 243 ILE HB . 52054 1 88 . 1 . 1 7 7 ILE HG12 H 1 1.486 0.000 . 2 . . . . . 243 ILE HG12 . 52054 1 89 . 1 . 1 7 7 ILE HG13 H 1 1.115 0.000 . 2 . . . . . 243 ILE HG13 . 52054 1 90 . 1 . 1 7 7 ILE HG21 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG21 . 52054 1 91 . 1 . 1 7 7 ILE HG22 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG22 . 52054 1 92 . 1 . 1 7 7 ILE HG23 H 1 0.926 0.000 . 1 . . . . . 243 ILE HG23 . 52054 1 93 . 1 . 1 7 7 ILE HD11 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD11 . 52054 1 94 . 1 . 1 7 7 ILE HD12 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD12 . 52054 1 95 . 1 . 1 7 7 ILE HD13 H 1 0.847 0.000 . 1 . . . . . 243 ILE HD13 . 52054 1 96 . 1 . 1 7 7 ILE CA C 13 59.035 0.162 . 1 . . . . . 243 ILE CA . 52054 1 97 . 1 . 1 7 7 ILE CB C 13 38.475 0.013 . 1 . . . . . 243 ILE CB . 52054 1 98 . 1 . 1 7 7 ILE CG1 C 13 27.183 0.007 . 1 . . . . . 243 ILE CG1 . 52054 1 99 . 1 . 1 7 7 ILE CG2 C 13 16.978 0.000 . 1 . . . . . 243 ILE CG2 . 52054 1 100 . 1 . 1 7 7 ILE CD1 C 13 12.796 0.000 . 1 . . . . . 243 ILE CD1 . 52054 1 101 . 1 . 1 7 7 ILE N N 15 123.830 0.018 . 1 . . . . . 243 ILE N . 52054 1 102 . 1 . 1 8 8 PRO HA H 1 4.394 0.003 . 1 . . . . . 244 PRO HA . 52054 1 103 . 1 . 1 8 8 PRO HB2 H 1 2.245 0.015 . 2 . . . . . 244 PRO HB2 . 52054 1 104 . 1 . 1 8 8 PRO HB3 H 1 1.849 0.002 . 2 . . . . . 244 PRO HB3 . 52054 1 105 . 1 . 1 8 8 PRO HG2 H 1 1.996 0.000 . 1 . . . . . 244 PRO HG2 . 52054 1 106 . 1 . 1 8 8 PRO HG3 H 1 1.996 0.000 . 1 . . . . . 244 PRO HG3 . 52054 1 107 . 1 . 1 8 8 PRO HD2 H 1 3.867 0.001 . 2 . . . . . 244 PRO HD2 . 52054 1 108 . 1 . 1 8 8 PRO HD3 H 1 3.666 0.003 . 2 . . . . . 244 PRO HD3 . 52054 1 109 . 1 . 1 8 8 PRO CA C 13 63.226 0.034 . 1 . . . . . 244 PRO CA . 52054 1 110 . 1 . 1 8 8 PRO CB C 13 32.079 0.000 . 1 . . . . . 244 PRO CB . 52054 1 111 . 1 . 1 8 8 PRO CG C 13 27.269 0.000 . 1 . . . . . 244 PRO CG . 52054 1 112 . 1 . 1 8 8 PRO CD C 13 51.151 0.001 . 1 . . . . . 244 PRO CD . 52054 1 113 . 1 . 1 9 9 VAL H H 1 8.169 0.003 . 1 . . . . . 245 VAL H . 52054 1 114 . 1 . 1 9 9 VAL HA H 1 4.029 0.006 . 1 . . . . . 245 VAL HA . 52054 1 115 . 1 . 1 9 9 VAL HB H 1 2.011 0.000 . 1 . . . . . 245 VAL HB . 52054 1 116 . 1 . 1 9 9 VAL HG11 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG11 . 52054 1 117 . 1 . 1 9 9 VAL HG12 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG12 . 52054 1 118 . 1 . 1 9 9 VAL HG13 H 1 0.936 0.000 . 2 . . . . . 245 VAL HG13 . 52054 1 119 . 1 . 1 9 9 VAL HG21 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG21 . 52054 1 120 . 1 . 1 9 9 VAL HG22 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG22 . 52054 1 121 . 1 . 1 9 9 VAL HG23 H 1 0.916 0.000 . 2 . . . . . 245 VAL HG23 . 52054 1 122 . 1 . 1 9 9 VAL CA C 13 62.211 0.015 . 1 . . . . . 245 VAL CA . 52054 1 123 . 1 . 1 9 9 VAL CB C 13 32.977 0.120 . 1 . . . . . 245 VAL CB . 52054 1 124 . 1 . 1 9 9 VAL CG1 C 13 20.619 0.000 . 2 . . . . . 245 VAL CG1 . 52054 1 125 . 1 . 1 9 9 VAL CG2 C 13 21.063 0.001 . 2 . . . . . 245 VAL CG2 . 52054 1 126 . 1 . 1 9 9 VAL N N 15 120.900 0.086 . 1 . . . . . 245 VAL N . 52054 1 stop_ save_