data_50345 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50345 _Entry.Title ; Trypanosoma cruzi PEX-14 N-terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-06-23 _Entry.Accession_date 2020-06-23 _Entry.Last_release_date 2020-06-23 _Entry.Original_release_date 2020-06-23 _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 'Assignment of 1H15C heteronuclear correlation spectrum of the N-terminal domain of Trypanosoma cruzi PEX-14' _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 Charlotte Softley . A. . 0000-0001-9652-8835 50345 2 Grzegorz Popowicz . . . . 50345 3 Michael Sattler . . . . 50345 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50345 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 62 50345 '1H chemical shifts' 66 50345 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 . . 2021-12-15 . original BMRB . 50345 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50345 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34597510 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Computer-Aided Design and Synthesis of a New Class of PEX14 Inhibitors: Substituted 2,3,4,5-Tetrahydrobenzo[F][1,4]oxazepines as Potential New Trypanocidal Agents ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Chem. Inf. Model.' _Citation.Journal_name_full 'Journal of chemical information and modeling' _Citation.Journal_volume 61 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1549-960X _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 5256 _Citation.Page_last 5268 _Citation.Year 2021 _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 Roberto Fino R. . . . 50345 1 2 Dominik Lenhart D. . . . 50345 1 3 Vishal Kalel V. C. . . 50345 1 4 Charlotte Softley C. A. . . 50345 1 5 Valeria Napolitano V. . . . 50345 1 6 Ryan Byrne R. . . . 50345 1 7 Wolfgang Schliebs W. . . . 50345 1 8 Maciej Dawidowski M. . . . 50345 1 9 Ralf Erdmann R. . . . 50345 1 10 Michael Sattler M. . . . 50345 1 11 Gisbert Schneider G. . . . 50345 1 12 Oliver Plettenburg O. . . . 50345 1 13 Grzegorz Popowicz G. M. . . 50345 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Drug design' 50345 1 PEX-14 50345 1 'Scaffold hopping' 50345 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50345 _Assembly.ID 1 _Assembly.Name PEX14tc _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 7824 _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 PEX-14 1 $entity_1 . . yes native no no . . . 50345 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50345 _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 ; GAMGYPEESEKRKRVSSAVQ FLHDSRVKITPAANKIQFLK SKGLTTEEVCEAFEKAGQTI PLDEIKKIMN ; _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'GAMG cleavage artefact, Y mutation for purification purposes' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Soluble domain of peroxisomal (glycosomal) import protein. Binds to PEX-5.' 50345 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 . GLY . 50345 1 2 . ALA . 50345 1 3 . MET . 50345 1 4 . GLY . 50345 1 5 . TYR . 50345 1 6 . PRO . 50345 1 7 . GLU . 50345 1 8 . GLU . 50345 1 9 . SER . 50345 1 10 . GLU . 50345 1 11 . LYS . 50345 1 12 . ARG . 50345 1 13 . LYS . 50345 1 14 . ARG . 50345 1 15 . VAL . 50345 1 16 . SER . 50345 1 17 . SER . 50345 1 18 . ALA . 50345 1 19 . VAL . 50345 1 20 . GLN . 50345 1 21 . PHE . 50345 1 22 . LEU . 50345 1 23 . HIS . 50345 1 24 . ASP . 50345 1 25 . SER . 50345 1 26 . ARG . 50345 1 27 . VAL . 50345 1 28 . LYS . 50345 1 29 . ILE . 50345 1 30 . THR . 50345 1 31 . PRO . 50345 1 32 . ALA . 50345 1 33 . ALA . 50345 1 34 . ASN . 50345 1 35 . LYS . 50345 1 36 . ILE . 50345 1 37 . GLN . 50345 1 38 . PHE . 50345 1 39 . LEU . 50345 1 40 . LYS . 50345 1 41 . SER . 50345 1 42 . LYS . 50345 1 43 . GLY . 50345 1 44 . LEU . 50345 1 45 . THR . 50345 1 46 . THR . 50345 1 47 . GLU . 50345 1 48 . GLU . 50345 1 49 . VAL . 50345 1 50 . CYS . 50345 1 51 . GLU . 50345 1 52 . ALA . 50345 1 53 . PHE . 50345 1 54 . GLU . 50345 1 55 . LYS . 50345 1 56 . ALA . 50345 1 57 . GLY . 50345 1 58 . GLN . 50345 1 59 . THR . 50345 1 60 . ILE . 50345 1 61 . PRO . 50345 1 62 . LEU . 50345 1 63 . ASP . 50345 1 64 . GLU . 50345 1 65 . ILE . 50345 1 66 . LYS . 50345 1 67 . LYS . 50345 1 68 . ILE . 50345 1 69 . MET . 50345 1 70 . ASN . 50345 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 . GLY 1 1 50345 1 . ALA 2 2 50345 1 . MET 3 3 50345 1 . GLY 4 4 50345 1 . TYR 5 5 50345 1 . PRO 6 6 50345 1 . GLU 7 7 50345 1 . GLU 8 8 50345 1 . SER 9 9 50345 1 . GLU 10 10 50345 1 . LYS 11 11 50345 1 . ARG 12 12 50345 1 . LYS 13 13 50345 1 . ARG 14 14 50345 1 . VAL 15 15 50345 1 . SER 16 16 50345 1 . SER 17 17 50345 1 . ALA 18 18 50345 1 . VAL 19 19 50345 1 . GLN 20 20 50345 1 . PHE 21 21 50345 1 . LEU 22 22 50345 1 . HIS 23 23 50345 1 . ASP 24 24 50345 1 . SER 25 25 50345 1 . ARG 26 26 50345 1 . VAL 27 27 50345 1 . LYS 28 28 50345 1 . ILE 29 29 50345 1 . THR 30 30 50345 1 . PRO 31 31 50345 1 . ALA 32 32 50345 1 . ALA 33 33 50345 1 . ASN 34 34 50345 1 . LYS 35 35 50345 1 . ILE 36 36 50345 1 . GLN 37 37 50345 1 . PHE 38 38 50345 1 . LEU 39 39 50345 1 . LYS 40 40 50345 1 . SER 41 41 50345 1 . LYS 42 42 50345 1 . GLY 43 43 50345 1 . LEU 44 44 50345 1 . THR 45 45 50345 1 . THR 46 46 50345 1 . GLU 47 47 50345 1 . GLU 48 48 50345 1 . VAL 49 49 50345 1 . CYS 50 50 50345 1 . GLU 51 51 50345 1 . ALA 52 52 50345 1 . PHE 53 53 50345 1 . GLU 54 54 50345 1 . LYS 55 55 50345 1 . ALA 56 56 50345 1 . GLY 57 57 50345 1 . GLN 58 58 50345 1 . THR 59 59 50345 1 . ILE 60 60 50345 1 . PRO 61 61 50345 1 . LEU 62 62 50345 1 . ASP 63 63 50345 1 . GLU 64 64 50345 1 . ILE 65 65 50345 1 . LYS 66 66 50345 1 . LYS 67 67 50345 1 . ILE 68 68 50345 1 . MET 69 69 50345 1 . ASN 70 70 50345 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 50345 _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 . 5693 organism . 'Trypanosoma cruzi' 'Trypanosoma cruzi' . . Eukaryota . Trypanosoma cruzi . . . . . . . . . . . . . 50345 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 50345 _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 BL21 . . plasmid . . petM11 . . . 50345 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50345 _Sample.ID 1 _Sample.Name 'TcPEX-14 N-term' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Phosphate buffer pH 6.5' _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 'PEX-14 N-terminal domain - T. cruzi' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50345 1 2 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 50345 1 3 'disodium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 50345 1 4 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50345 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 50345 _Sample_condition_list.ID 1 _Sample_condition_list.Name PEX14tc_phosphatebuffer_15N13C_298K _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 pH 6.5 . pH 50345 1 pressure 1 . atm 50345 1 temperature 298 . K 50345 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50345 _Software.ID 1 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 50345 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50345 _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 . 50345 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50345 _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 . 50345 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 50345 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE III 800MHz with 5mm TCI cryoprobe' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 50345 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50345 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50345 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50345 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 50345 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H15N HSQC' _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 H 1 water protons . . . . ppm 4.8 internal direct 1 . . . . . 50345 1 N 15 water protons . . . . ppm 4.8 internal indirect . . . . . . 50345 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 50345 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name TcPEX14 _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' . . . 50345 1 2 '3D CBCA(CO)NH' . . . 50345 1 3 '3D HNCACB' . . . 50345 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 . . 50345 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 3 3 MET H H 1 8.436 0.000 . 1 . . . . . 3 MET H . 50345 1 2 . 1 . 1 3 3 MET N N 15 119.723 0.000 . 1 . . . . . 3 MET N . 50345 1 3 . 1 . 1 4 4 GLY H H 1 8.278 0.000 . 1 . . . . . 4 GLY H . 50345 1 4 . 1 . 1 4 4 GLY N N 15 109.938 0.000 . 1 . . . . . 4 GLY N . 50345 1 5 . 1 . 1 5 5 TYR H H 1 8.043 0.000 . 1 . . . . . 5 TYR H . 50345 1 6 . 1 . 1 5 5 TYR N N 15 120.706 0.000 . 1 . . . . . 5 TYR N . 50345 1 7 . 1 . 1 7 7 GLU H H 1 7.459 0.000 . 1 . . . . . 7 GLU H . 50345 1 8 . 1 . 1 7 7 GLU N N 15 117.556 0.000 . 1 . . . . . 7 GLU N . 50345 1 9 . 1 . 1 8 8 GLU H H 1 8.492 0.000 . 1 . . . . . 8 GLU H . 50345 1 10 . 1 . 1 8 8 GLU N N 15 120.845 0.000 . 1 . . . . . 8 GLU N . 50345 1 11 . 1 . 1 9 9 SER H H 1 8.220 0.000 . 1 . . . . . 9 SER H . 50345 1 12 . 1 . 1 9 9 SER N N 15 116.001 0.000 . 1 . . . . . 9 SER N . 50345 1 13 . 1 . 1 10 10 GLU H H 1 8.288 0.000 . 1 . . . . . 10 GLU H . 50345 1 14 . 1 . 1 10 10 GLU N N 15 122.433 0.000 . 1 . . . . . 10 GLU N . 50345 1 15 . 1 . 1 11 11 LYS H H 1 8.006 0.000 . 1 . . . . . 11 LYS H . 50345 1 16 . 1 . 1 11 11 LYS N N 15 121.245 0.000 . 1 . . . . . 11 LYS N . 50345 1 17 . 1 . 1 12 12 ARG H H 1 7.915 0.000 . 1 . . . . . 12 ARG H . 50345 1 18 . 1 . 1 12 12 ARG N N 15 117.333 0.000 . 1 . . . . . 12 ARG N . 50345 1 19 . 1 . 1 13 13 LYS H H 1 7.817 0.000 . 1 . . . . . 13 LYS H . 50345 1 20 . 1 . 1 13 13 LYS N N 15 120.070 0.000 . 1 . . . . . 13 LYS N . 50345 1 21 . 1 . 1 14 14 ARG H H 1 8.001 0.000 . 1 . . . . . 14 ARG H . 50345 1 22 . 1 . 1 14 14 ARG N N 15 120.612 0.000 . 1 . . . . . 14 ARG N . 50345 1 23 . 1 . 1 15 15 VAL H H 1 8.210 0.000 . 1 . . . . . 15 VAL H . 50345 1 24 . 1 . 1 15 15 VAL N N 15 119.429 0.000 . 1 . . . . . 15 VAL N . 50345 1 25 . 1 . 1 16 16 SER H H 1 8.420 0.000 . 1 . . . . . 16 SER H . 50345 1 26 . 1 . 1 16 16 SER N N 15 115.349 0.000 . 1 . . . . . 16 SER N . 50345 1 27 . 1 . 1 17 17 SER H H 1 8.200 0.000 . 1 . . . . . 17 SER H . 50345 1 28 . 1 . 1 17 17 SER N N 15 117.794 0.000 . 1 . . . . . 17 SER N . 50345 1 29 . 1 . 1 18 18 ALA H H 1 7.831 0.000 . 1 . . . . . 18 ALA H . 50345 1 30 . 1 . 1 18 18 ALA N N 15 126.283 0.000 . 1 . . . . . 18 ALA N . 50345 1 31 . 1 . 1 19 19 VAL H H 1 8.393 0.000 . 1 . . . . . 19 VAL H . 50345 1 32 . 1 . 1 19 19 VAL N N 15 119.512 0.000 . 1 . . . . . 19 VAL N . 50345 1 33 . 1 . 1 20 20 GLN H H 1 7.373 0.000 . 1 . . . . . 20 GLN H . 50345 1 34 . 1 . 1 20 20 GLN HE21 H 1 6.827 0.000 . 1 . . . . . 20 GLN HE21 . 50345 1 35 . 1 . 1 20 20 GLN HE22 H 1 7.512 0.000 . 1 . . . . . 20 GLN HE22 . 50345 1 36 . 1 . 1 20 20 GLN N N 15 116.453 0.000 . 1 . . . . . 20 GLN N . 50345 1 37 . 1 . 1 20 20 GLN NE2 N 15 113.022 0.008 . 1 . . . . . 20 GLN NE2 . 50345 1 38 . 1 . 1 21 21 PHE H H 1 7.662 0.000 . 1 . . . . . 21 PHE H . 50345 1 39 . 1 . 1 21 21 PHE N N 15 120.444 0.000 . 1 . . . . . 21 PHE N . 50345 1 40 . 1 . 1 22 22 LEU H H 1 8.073 0.000 . 1 . . . . . 22 LEU H . 50345 1 41 . 1 . 1 22 22 LEU N N 15 117.739 0.000 . 1 . . . . . 22 LEU N . 50345 1 42 . 1 . 1 23 23 HIS H H 1 7.922 0.000 . 1 . . . . . 23 HIS H . 50345 1 43 . 1 . 1 23 23 HIS N N 15 117.049 0.000 . 1 . . . . . 23 HIS N . 50345 1 44 . 1 . 1 24 24 ASP H H 1 7.703 0.000 . 1 . . . . . 24 ASP H . 50345 1 45 . 1 . 1 24 24 ASP N N 15 122.243 0.000 . 1 . . . . . 24 ASP N . 50345 1 46 . 1 . 1 32 32 ALA H H 1 8.834 0.000 . 1 . . . . . 32 ALA H . 50345 1 47 . 1 . 1 32 32 ALA N N 15 125.778 0.000 . 1 . . . . . 32 ALA N . 50345 1 48 . 1 . 1 33 33 ALA H H 1 9.056 0.000 . 1 . . . . . 33 ALA H . 50345 1 49 . 1 . 1 33 33 ALA N N 15 117.259 0.000 . 1 . . . . . 33 ALA N . 50345 1 50 . 1 . 1 34 34 ASN H H 1 7.264 0.000 . 1 . . . . . 34 ASN H . 50345 1 51 . 1 . 1 34 34 ASN N N 15 114.260 0.000 . 1 . . . . . 34 ASN N . 50345 1 52 . 1 . 1 35 35 LYS H H 1 7.600 0.000 . 1 . . . . . 35 LYS H . 50345 1 53 . 1 . 1 35 35 LYS N N 15 120.100 0.000 . 1 . . . . . 35 LYS N . 50345 1 54 . 1 . 1 36 36 ILE H H 1 8.536 0.000 . 1 . . . . . 36 ILE H . 50345 1 55 . 1 . 1 36 36 ILE N N 15 118.790 0.000 . 1 . . . . . 36 ILE N . 50345 1 56 . 1 . 1 37 37 GLN H H 1 8.242 0.000 . 1 . . . . . 37 GLN H . 50345 1 57 . 1 . 1 37 37 GLN HE21 H 1 6.775 0.000 . 1 . . . . . 37 GLN HE21 . 50345 1 58 . 1 . 1 37 37 GLN HE22 H 1 7.216 0.000 . 1 . . . . . 37 GLN HE22 . 50345 1 59 . 1 . 1 37 37 GLN N N 15 117.983 0.000 . 1 . . . . . 37 GLN N . 50345 1 60 . 1 . 1 37 37 GLN NE2 N 15 110.713 0.001 . 1 . . . . . 37 GLN NE2 . 50345 1 61 . 1 . 1 38 38 PHE H H 1 7.876 0.000 . 1 . . . . . 38 PHE H . 50345 1 62 . 1 . 1 38 38 PHE N N 15 120.133 0.000 . 1 . . . . . 38 PHE N . 50345 1 63 . 1 . 1 39 39 LEU H H 1 8.016 0.000 . 1 . . . . . 39 LEU H . 50345 1 64 . 1 . 1 39 39 LEU N N 15 119.943 0.000 . 1 . . . . . 39 LEU N . 50345 1 65 . 1 . 1 40 40 LYS H H 1 8.847 0.000 . 1 . . . . . 40 LYS H . 50345 1 66 . 1 . 1 40 40 LYS N N 15 121.083 0.000 . 1 . . . . . 40 LYS N . 50345 1 67 . 1 . 1 41 41 SER H H 1 8.000 0.000 . 1 . . . . . 41 SER H . 50345 1 68 . 1 . 1 41 41 SER N N 15 117.899 0.000 . 1 . . . . . 41 SER N . 50345 1 69 . 1 . 1 42 42 LYS H H 1 7.029 0.000 . 1 . . . . . 42 LYS H . 50345 1 70 . 1 . 1 42 42 LYS N N 15 120.194 0.000 . 1 . . . . . 42 LYS N . 50345 1 71 . 1 . 1 44 44 LEU H H 1 7.031 0.000 . 1 . . . . . 44 LEU H . 50345 1 72 . 1 . 1 44 44 LEU N N 15 121.157 0.000 . 1 . . . . . 44 LEU N . 50345 1 73 . 1 . 1 45 45 THR H H 1 8.027 0.000 . 1 . . . . . 45 THR H . 50345 1 74 . 1 . 1 45 45 THR N N 15 110.426 0.000 . 1 . . . . . 45 THR N . 50345 1 75 . 1 . 1 46 46 THR H H 1 8.786 0.000 . 1 . . . . . 46 THR H . 50345 1 76 . 1 . 1 46 46 THR N N 15 117.207 0.000 . 1 . . . . . 46 THR N . 50345 1 77 . 1 . 1 47 47 GLU H H 1 8.623 0.000 . 1 . . . . . 47 GLU H . 50345 1 78 . 1 . 1 47 47 GLU N N 15 118.483 0.000 . 1 . . . . . 47 GLU N . 50345 1 79 . 1 . 1 48 48 GLU H H 1 7.537 0.000 . 1 . . . . . 48 GLU H . 50345 1 80 . 1 . 1 48 48 GLU N N 15 121.129 0.000 . 1 . . . . . 48 GLU N . 50345 1 81 . 1 . 1 49 49 VAL H H 1 8.502 0.000 . 1 . . . . . 49 VAL H . 50345 1 82 . 1 . 1 49 49 VAL N N 15 120.344 0.000 . 1 . . . . . 49 VAL N . 50345 1 83 . 1 . 1 50 50 CYS H H 1 8.341 0.000 . 1 . . . . . 50 CYS H . 50345 1 84 . 1 . 1 50 50 CYS N N 15 117.329 0.000 . 1 . . . . . 50 CYS N . 50345 1 85 . 1 . 1 51 51 GLU H H 1 8.110 0.000 . 1 . . . . . 51 GLU H . 50345 1 86 . 1 . 1 51 51 GLU N N 15 120.268 0.000 . 1 . . . . . 51 GLU N . 50345 1 87 . 1 . 1 52 52 ALA H H 1 8.488 0.000 . 1 . . . . . 52 ALA H . 50345 1 88 . 1 . 1 52 52 ALA N N 15 121.560 0.000 . 1 . . . . . 52 ALA N . 50345 1 89 . 1 . 1 53 53 PHE H H 1 7.988 0.000 . 1 . . . . . 53 PHE H . 50345 1 90 . 1 . 1 53 53 PHE N N 15 115.311 0.000 . 1 . . . . . 53 PHE N . 50345 1 91 . 1 . 1 54 54 GLU H H 1 7.904 0.000 . 1 . . . . . 54 GLU H . 50345 1 92 . 1 . 1 54 54 GLU N N 15 118.515 0.000 . 1 . . . . . 54 GLU N . 50345 1 93 . 1 . 1 55 55 LYS H H 1 8.987 0.000 . 1 . . . . . 55 LYS H . 50345 1 94 . 1 . 1 55 55 LYS N N 15 121.102 0.000 . 1 . . . . . 55 LYS N . 50345 1 95 . 1 . 1 56 56 ALA H H 1 8.048 0.000 . 1 . . . . . 56 ALA H . 50345 1 96 . 1 . 1 56 56 ALA N N 15 119.953 0.000 . 1 . . . . . 56 ALA N . 50345 1 97 . 1 . 1 57 57 GLY H H 1 7.972 0.000 . 1 . . . . . 57 GLY H . 50345 1 98 . 1 . 1 57 57 GLY N N 15 108.279 0.000 . 1 . . . . . 57 GLY N . 50345 1 99 . 1 . 1 58 58 GLN H H 1 8.064 0.000 . 1 . . . . . 58 GLN H . 50345 1 100 . 1 . 1 58 58 GLN HE21 H 1 6.151 0.000 . 1 . . . . . 58 GLN HE21 . 50345 1 101 . 1 . 1 58 58 GLN HE22 H 1 7.417 0.000 . 1 . . . . . 58 GLN HE22 . 50345 1 102 . 1 . 1 58 58 GLN N N 15 119.493 0.000 . 1 . . . . . 58 GLN N . 50345 1 103 . 1 . 1 58 58 GLN NE2 N 15 109.242 0.008 . 1 . . . . . 58 GLN NE2 . 50345 1 104 . 1 . 1 59 59 THR H H 1 7.996 0.000 . 1 . . . . . 59 THR H . 50345 1 105 . 1 . 1 59 59 THR N N 15 116.246 0.000 . 1 . . . . . 59 THR N . 50345 1 106 . 1 . 1 60 60 ILE H H 1 8.353 0.000 . 1 . . . . . 60 ILE H . 50345 1 107 . 1 . 1 60 60 ILE N N 15 126.967 0.000 . 1 . . . . . 60 ILE N . 50345 1 108 . 1 . 1 62 62 LEU H H 1 8.177 0.000 . 1 . . . . . 62 LEU H . 50345 1 109 . 1 . 1 62 62 LEU N N 15 125.681 0.000 . 1 . . . . . 62 LEU N . 50345 1 110 . 1 . 1 63 63 ASP H H 1 8.584 0.000 . 1 . . . . . 63 ASP H . 50345 1 111 . 1 . 1 63 63 ASP N N 15 116.097 0.000 . 1 . . . . . 63 ASP N . 50345 1 112 . 1 . 1 64 64 GLU H H 1 7.598 0.000 . 1 . . . . . 64 GLU H . 50345 1 113 . 1 . 1 64 64 GLU N N 15 118.902 0.000 . 1 . . . . . 64 GLU N . 50345 1 114 . 1 . 1 65 65 ILE H H 1 7.684 0.000 . 1 . . . . . 65 ILE H . 50345 1 115 . 1 . 1 65 65 ILE N N 15 119.650 0.000 . 1 . . . . . 65 ILE N . 50345 1 116 . 1 . 1 66 66 LYS H H 1 8.170 0.000 . 1 . . . . . 66 LYS H . 50345 1 117 . 1 . 1 66 66 LYS N N 15 117.969 0.000 . 1 . . . . . 66 LYS N . 50345 1 118 . 1 . 1 67 67 LYS H H 1 7.266 0.000 . 1 . . . . . 67 LYS H . 50345 1 119 . 1 . 1 67 67 LYS N N 15 116.465 0.000 . 1 . . . . . 67 LYS N . 50345 1 120 . 1 . 1 68 68 ILE H H 1 7.544 0.000 . 1 . . . . . 68 ILE H . 50345 1 121 . 1 . 1 68 68 ILE N N 15 117.231 0.000 . 1 . . . . . 68 ILE N . 50345 1 122 . 1 . 1 69 69 MET H H 1 8.210 0.000 . 1 . . . . . 69 MET H . 50345 1 123 . 1 . 1 69 69 MET N N 15 117.886 0.000 . 1 . . . . . 69 MET N . 50345 1 124 . 1 . 1 70 70 ASN H H 1 7.518 0.000 . 1 . . . . . 70 ASN H . 50345 1 125 . 1 . 1 70 70 ASN HD21 H 1 7.410 0.000 . 1 . . . . . 70 ASN HD21 . 50345 1 126 . 1 . 1 70 70 ASN HD22 H 1 6.668 0.000 . 1 . . . . . 70 ASN HD22 . 50345 1 127 . 1 . 1 70 70 ASN N N 15 122.654 0.000 . 1 . . . . . 70 ASN N . 50345 1 128 . 1 . 1 70 70 ASN ND2 N 15 111.899 0.005 . 1 . . . . . 70 ASN ND2 . 50345 1 stop_ save_