data_51198 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51198 _Entry.Title ; Tandem WW domains in WWOX: the multifaceted role of WW2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-11-30 _Entry.Accession_date 2021-11-30 _Entry.Last_release_date 2021-11-30 _Entry.Original_release_date 2021-11-30 _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 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'NMR chemical shifts of the WW1-WW2 tandem domain from WWOX, including effects of ligands (CSPs)' _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 Keren Adamsky-Keinan . . . . 51198 2 Shahar Rotem-Bamberger . . . . 51198 3 Deborah Shalev . . . . 51198 4 Ora Schueler-Furman . . . 0000-0002-1624-0362 51198 5 Jordan Chill . H. . 0000-0002-9518-824X 51198 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bar Ilan University' . 51198 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51198 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 61 51198 '1H chemical shifts' 64 51198 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 . . 2022-10-12 . original BMRB . 51198 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51200 'Tandem WW1-WW2 domain of the WWOX reductase in complex with the ErbB4 PY3 motif' 51198 BMRB 51202 'Tandem WW1-WW2 domain of the WWOX reductase in complex with a non-native dual motif from ErbB4' 51198 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51198 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35716775 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural insights into the role of the WW2 domain on tandem WW-PPxY motif interactions of oxidoreductase WWOX ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 298 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _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 102145 _Citation.Page_last 102145 _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 Shahar Rotem-Bamberger S. . . . 51198 1 2 Jamal Fahoum J. . . . 51198 1 3 Keren Keinan-Adamsky K. . . . 51198 1 4 Tomer Tsaban T. . . . 51198 1 5 Orly Avraham O. . . . 51198 1 6 Deborah Shalev D. E. . . 51198 1 7 Jordan Chill J. H. . . 51198 1 8 Ora Schueler-Furman O. . . . 51198 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Peptide interaction' 51198 1 'WW domains' 51198 1 WWOX 51198 1 'binding of tandem motifs' 51198 1 'binding via tandem domains' 51198 1 'computer modeling' 51198 1 'isothermal titration calorimetry (ITC)' 51198 1 'nuclear magnetic resonance (NMR)' 51198 1 'peptide docking' 51198 1 'protein dynamics' 51198 1 'protein-protein interaction' 51198 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51198 _Assembly.ID 1 _Assembly.Name WW1WW2 _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 9379.28 _Assembly.Enzyme_commission_number . _Assembly.Details 'Tandem WW1-WW2 domain of the WWOX reductase1.' _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 WW1WW2 1 $entity_1 . . yes native no no . . . 51198 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Reductase 51198 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51198 _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 ; GAMGDELPPGWEERTTKDGW VYYANHTEEKTQWEHPKTGK RKRVAGDLPYGWEQETDENG QVFFVDHINKRTTYLDPRLA ; _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 80 _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 9379.28 _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 Reductase 51198 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 12 GLY . 51198 1 2 13 ALA . 51198 1 3 14 MET . 51198 1 4 15 GLY . 51198 1 5 16 ASP . 51198 1 6 17 GLU . 51198 1 7 18 LEU . 51198 1 8 19 PRO . 51198 1 9 20 PRO . 51198 1 10 21 GLY . 51198 1 11 22 TRP . 51198 1 12 23 GLU . 51198 1 13 24 GLU . 51198 1 14 25 ARG . 51198 1 15 26 THR . 51198 1 16 27 THR . 51198 1 17 28 LYS . 51198 1 18 29 ASP . 51198 1 19 30 GLY . 51198 1 20 31 TRP . 51198 1 21 32 VAL . 51198 1 22 33 TYR . 51198 1 23 34 TYR . 51198 1 24 35 ALA . 51198 1 25 36 ASN . 51198 1 26 37 HIS . 51198 1 27 38 THR . 51198 1 28 39 GLU . 51198 1 29 40 GLU . 51198 1 30 41 LYS . 51198 1 31 42 THR . 51198 1 32 43 GLN . 51198 1 33 44 TRP . 51198 1 34 45 GLU . 51198 1 35 46 HIS . 51198 1 36 47 PRO . 51198 1 37 48 LYS . 51198 1 38 49 THR . 51198 1 39 50 GLY . 51198 1 40 51 LYS . 51198 1 41 52 ARG . 51198 1 42 53 LYS . 51198 1 43 54 ARG . 51198 1 44 55 VAL . 51198 1 45 56 ALA . 51198 1 46 57 GLY . 51198 1 47 58 ASP . 51198 1 48 59 LEU . 51198 1 49 60 PRO . 51198 1 50 61 TYR . 51198 1 51 62 GLY . 51198 1 52 63 TRP . 51198 1 53 64 GLU . 51198 1 54 65 GLN . 51198 1 55 66 GLU . 51198 1 56 67 THR . 51198 1 57 68 ASP . 51198 1 58 69 GLU . 51198 1 59 70 ASN . 51198 1 60 71 GLY . 51198 1 61 72 GLN . 51198 1 62 73 VAL . 51198 1 63 74 PHE . 51198 1 64 75 PHE . 51198 1 65 76 VAL . 51198 1 66 77 ASP . 51198 1 67 78 HIS . 51198 1 68 79 ILE . 51198 1 69 80 ASN . 51198 1 70 81 LYS . 51198 1 71 82 ARG . 51198 1 72 83 THR . 51198 1 73 84 THR . 51198 1 74 85 TYR . 51198 1 75 86 LEU . 51198 1 76 87 ASP . 51198 1 77 88 PRO . 51198 1 78 89 ARG . 51198 1 79 90 LEU . 51198 1 80 91 ALA . 51198 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 51198 1 . ALA 2 2 51198 1 . MET 3 3 51198 1 . GLY 4 4 51198 1 . ASP 5 5 51198 1 . GLU 6 6 51198 1 . LEU 7 7 51198 1 . PRO 8 8 51198 1 . PRO 9 9 51198 1 . GLY 10 10 51198 1 . TRP 11 11 51198 1 . GLU 12 12 51198 1 . GLU 13 13 51198 1 . ARG 14 14 51198 1 . THR 15 15 51198 1 . THR 16 16 51198 1 . LYS 17 17 51198 1 . ASP 18 18 51198 1 . GLY 19 19 51198 1 . TRP 20 20 51198 1 . VAL 21 21 51198 1 . TYR 22 22 51198 1 . TYR 23 23 51198 1 . ALA 24 24 51198 1 . ASN 25 25 51198 1 . HIS 26 26 51198 1 . THR 27 27 51198 1 . GLU 28 28 51198 1 . GLU 29 29 51198 1 . LYS 30 30 51198 1 . THR 31 31 51198 1 . GLN 32 32 51198 1 . TRP 33 33 51198 1 . GLU 34 34 51198 1 . HIS 35 35 51198 1 . PRO 36 36 51198 1 . LYS 37 37 51198 1 . THR 38 38 51198 1 . GLY 39 39 51198 1 . LYS 40 40 51198 1 . ARG 41 41 51198 1 . LYS 42 42 51198 1 . ARG 43 43 51198 1 . VAL 44 44 51198 1 . ALA 45 45 51198 1 . GLY 46 46 51198 1 . ASP 47 47 51198 1 . LEU 48 48 51198 1 . PRO 49 49 51198 1 . TYR 50 50 51198 1 . GLY 51 51 51198 1 . TRP 52 52 51198 1 . GLU 53 53 51198 1 . GLN 54 54 51198 1 . GLU 55 55 51198 1 . THR 56 56 51198 1 . ASP 57 57 51198 1 . GLU 58 58 51198 1 . ASN 59 59 51198 1 . GLY 60 60 51198 1 . GLN 61 61 51198 1 . VAL 62 62 51198 1 . PHE 63 63 51198 1 . PHE 64 64 51198 1 . VAL 65 65 51198 1 . ASP 66 66 51198 1 . HIS 67 67 51198 1 . ILE 68 68 51198 1 . ASN 69 69 51198 1 . LYS 70 70 51198 1 . ARG 71 71 51198 1 . THR 72 72 51198 1 . THR 73 73 51198 1 . TYR 74 74 51198 1 . LEU 75 75 51198 1 . ASP 76 76 51198 1 . PRO 77 77 51198 1 . ARG 78 78 51198 1 . LEU 79 79 51198 1 . ALA 80 80 51198 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 51198 _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 . . . . . . . . . . . . . 51198 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 51198 _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 . . 'pETM 30' . . . 51198 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51198 _Sample.ID 1 _Sample.Name sample_H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample for resonance assignment, pH 6.8' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 H2O 'natural abundance' . . . . . . 93 . . % 1 . . . 51198 1 2 D2O '[U-99% 2H]' . . . . . . 7 . . % 1 . . . 51198 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 1 . . . 51198 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 1 . . . 51198 1 5 'AEBSF protease inhibitor' 'natural abundance' . . . . . . 0.1 . . % 0.01 . . . 51198 1 6 WW1WW2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM 0.005 . . . 51198 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 51198 _Sample_condition_list.ID 1 _Sample_condition_list.Name conditions_H2O _Sample_condition_list.Details 'conditions for assignment in H2O' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.032 0.001 M 51198 1 pH 6.8 0.05 pH 51198 1 pressure 1 0 atm 51198 1 temperature 286 1 K 51198 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51198 _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 'chemical shift assignment' . 51198 1 collection . 51198 1 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 51198 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name DRX_700 _NMR_spectrometer.Details '700 MHz spectrometer with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51198 _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 . . . . . . . . . . . . . . . . . 51198 1 2 '3D HN(CO)CACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51198 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51198 1 4 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51198 1 5 '3D 1H-15N NOESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51198 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 51198 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51198 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect . . . . . . 51198 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 51198 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name WW1WW2_CS _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 ; Due to domain flexibility (leading to broadening) assignments were partially based on a related mutant protein. As this form is the subject of a continuation paper those shifts will be reported and deposited upon submission of this second manuscript. This is mentioned in the Experimental section of the main citation associated with this deposition. ; _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' . . . 51198 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 . . 51198 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 5 5 ASP H H 1 8.2 0.01 . 1 . . . . . 16 ASP H . 51198 1 2 . 1 . 1 5 5 ASP N N 15 120.4 0.1 . 1 . . . . . 16 ASP N . 51198 1 3 . 1 . 1 6 6 GLU H H 1 8.45 0.01 . 1 . . . . . 17 GLU H . 51198 1 4 . 1 . 1 6 6 GLU N N 15 121.5 0.1 . 1 . . . . . 17 GLU N . 51198 1 5 . 1 . 1 7 7 LEU H H 1 8.57 0.01 . 1 . . . . . 18 LEU H . 51198 1 6 . 1 . 1 7 7 LEU N N 15 122.7 0.1 . 1 . . . . . 18 LEU N . 51198 1 7 . 1 . 1 10 10 GLY H H 1 8.78 0.01 . 1 . . . . . 21 GLY H . 51198 1 8 . 1 . 1 10 10 GLY N N 15 111.6 0.1 . 1 . . . . . 21 GLY N . 51198 1 9 . 1 . 1 11 11 TRP H H 1 7.74 0.01 . 1 . . . . . 22 TRP H . 51198 1 10 . 1 . 1 11 11 TRP N N 15 121.5 0.1 . 1 . . . . . 22 TRP N . 51198 1 11 . 1 . 1 12 12 GLU H H 1 9.37 0.01 . 1 . . . . . 23 GLU H . 51198 1 12 . 1 . 1 12 12 GLU N N 15 119.4 0.1 . 1 . . . . . 23 GLU N . 51198 1 13 . 1 . 1 13 13 GLU H H 1 8.81 0.01 . 1 . . . . . 24 GLU H . 51198 1 14 . 1 . 1 13 13 GLU N N 15 123.7 0.1 . 1 . . . . . 24 GLU N . 51198 1 15 . 1 . 1 16 16 THR H H 1 9.43 0.01 . 1 . . . . . 27 THR H . 51198 1 16 . 1 . 1 16 16 THR N N 15 116.1 0.1 . 1 . . . . . 27 THR N . 51198 1 17 . 1 . 1 19 19 GLY H H 1 7.9 0.01 . 1 . . . . . 30 GLY H . 51198 1 18 . 1 . 1 19 19 GLY N N 15 106.9 0.1 . 1 . . . . . 30 GLY N . 51198 1 19 . 1 . 1 20 20 TRP H H 1 7.74 0.01 . 1 . . . . . 31 TRP H . 51198 1 20 . 1 . 1 20 20 TRP N N 15 121.5 0.1 . 1 . . . . . 31 TRP N . 51198 1 21 . 1 . 1 23 23 TYR H H 1 8.82 0.01 . 1 . . . . . 34 TYR H . 51198 1 22 . 1 . 1 23 23 TYR N N 15 116 0.1 . 1 . . . . . 34 TYR N . 51198 1 23 . 1 . 1 24 24 ALA H H 1 9.18 0.01 . 1 . . . . . 35 ALA H . 51198 1 24 . 1 . 1 24 24 ALA N N 15 124 0.1 . 1 . . . . . 35 ALA N . 51198 1 25 . 1 . 1 26 26 HIS H H 1 8.82 0.01 . 1 . . . . . 37 HIS H . 51198 1 26 . 1 . 1 26 26 HIS N N 15 123.3 0.1 . 1 . . . . . 37 HIS N . 51198 1 27 . 1 . 1 27 27 THR H H 1 8.5 0.01 . 1 . . . . . 38 THR H . 51198 1 28 . 1 . 1 27 27 THR N N 15 116.5 0.1 . 1 . . . . . 38 THR N . 51198 1 29 . 1 . 1 28 28 GLU H H 1 7.36 0.01 . 1 . . . . . 39 GLU H . 51198 1 30 . 1 . 1 28 28 GLU N N 15 117.6 0.1 . 1 . . . . . 39 GLU N . 51198 1 31 . 1 . 1 29 29 GLU H H 1 7.57 0.01 . 1 . . . . . 40 GLU H . 51198 1 32 . 1 . 1 29 29 GLU N N 15 117.2 0.1 . 1 . . . . . 40 GLU N . 51198 1 33 . 1 . 1 31 31 THR H H 1 8.03 0.01 . 1 . . . . . 42 THR H . 51198 1 34 . 1 . 1 31 31 THR N N 15 109.9 0.1 . 1 . . . . . 42 THR N . 51198 1 35 . 1 . 1 33 33 TRP HE1 H 1 10.7 0.01 . 1 . . . . . 44 TRP HE1 . 51198 1 36 . 1 . 1 33 33 TRP NE1 N 15 129.8 0.1 . 1 . . . . . 44 TRP NE1 . 51198 1 37 . 1 . 1 37 37 LYS H H 1 9.84 0.01 . 1 . . . . . 48 LYS H . 51198 1 38 . 1 . 1 37 37 LYS N N 15 119.7 0.1 . 1 . . . . . 48 LYS N . 51198 1 39 . 1 . 1 38 38 THR H H 1 7.99 0.01 . 1 . . . . . 49 THR H . 51198 1 40 . 1 . 1 38 38 THR N N 15 108.4 0.1 . 1 . . . . . 49 THR N . 51198 1 41 . 1 . 1 39 39 GLY H H 1 8.22 0.01 . 1 . . . . . 50 GLY H . 51198 1 42 . 1 . 1 39 39 GLY N N 15 109.6 0.1 . 1 . . . . . 50 GLY N . 51198 1 43 . 1 . 1 40 40 LYS H H 1 7.54 0.01 . 1 . . . . . 51 LYS H . 51198 1 44 . 1 . 1 40 40 LYS N N 15 117.9 0.1 . 1 . . . . . 51 LYS N . 51198 1 45 . 1 . 1 43 43 ARG H H 1 9 0.01 . 1 . . . . . 54 ARG H . 51198 1 46 . 1 . 1 43 43 ARG N N 15 123.7 0.1 . 1 . . . . . 54 ARG N . 51198 1 47 . 1 . 1 45 45 ALA H H 1 8.34 0.01 . 1 . . . . . 56 ALA H . 51198 1 48 . 1 . 1 45 45 ALA N N 15 125.6 0.1 . 1 . . . . . 56 ALA N . 51198 1 49 . 1 . 1 46 46 GLY H H 1 8.07 0.01 . 1 . . . . . 57 GLY H . 51198 1 50 . 1 . 1 46 46 GLY N N 15 107.5 0.1 . 1 . . . . . 57 GLY N . 51198 1 51 . 1 . 1 47 47 ASP H H 1 8.18 0.01 . 1 . . . . . 58 ASP H . 51198 1 52 . 1 . 1 47 47 ASP N N 15 119.9 0.1 . 1 . . . . . 58 ASP N . 51198 1 53 . 1 . 1 50 50 TYR H H 1 8.49 0.01 . 1 . . . . . 61 TYR H . 51198 1 54 . 1 . 1 50 50 TYR N N 15 121.1 0.1 . 1 . . . . . 61 TYR N . 51198 1 55 . 1 . 1 51 51 GLY H H 1 8.32 0.01 . 1 . . . . . 62 GLY H . 51198 1 56 . 1 . 1 51 51 GLY N N 15 115 0.1 . 1 . . . . . 62 GLY N . 51198 1 57 . 1 . 1 52 52 TRP H H 1 7.77 0.01 . 1 . . . . . 63 TRP H . 51198 1 58 . 1 . 1 52 52 TRP HE1 H 1 10.06 0.01 . 1 . . . . . 63 TRP HE1 . 51198 1 59 . 1 . 1 52 52 TRP N N 15 118.3 0.1 . 1 . . . . . 63 TRP N . 51198 1 60 . 1 . 1 52 52 TRP NE1 N 15 129.5 0.1 . 1 . . . . . 63 TRP NE1 . 51198 1 61 . 1 . 1 53 53 GLU H H 1 9.33 0.01 . 1 . . . . . 64 GLU H . 51198 1 62 . 1 . 1 53 53 GLU N N 15 120.3 0.1 . 1 . . . . . 64 GLU N . 51198 1 63 . 1 . 1 54 54 GLN H H 1 8.85 0.01 . 1 . . . . . 65 GLN H . 51198 1 64 . 1 . 1 54 54 GLN HE21 H 1 6.91 0.01 . 2 . . . . . 65 GLN HE21 . 51198 1 65 . 1 . 1 54 54 GLN HE22 H 1 7.67 0.01 . 2 . . . . . 65 GLN HE22 . 51198 1 66 . 1 . 1 54 54 GLN N N 15 122.4 0.1 . 1 . . . . . 65 GLN N . 51198 1 67 . 1 . 1 54 54 GLN NE2 N 15 113.3 0.1 . 1 . . . . . 65 GLN NE2 . 51198 1 68 . 1 . 1 55 55 GLU H H 1 8.41 0.01 . 1 . . . . . 66 GLU H . 51198 1 69 . 1 . 1 55 55 GLU N N 15 126.4 0.1 . 1 . . . . . 66 GLU N . 51198 1 70 . 1 . 1 56 56 THR H H 1 8.22 0.01 . 1 . . . . . 67 THR H . 51198 1 71 . 1 . 1 56 56 THR N N 15 113.3 0.1 . 1 . . . . . 67 THR N . 51198 1 72 . 1 . 1 57 57 ASP H H 1 9.24 0.01 . 1 . . . . . 68 ASP H . 51198 1 73 . 1 . 1 57 57 ASP N N 15 125.9 0.1 . 1 . . . . . 68 ASP N . 51198 1 74 . 1 . 1 58 58 GLU H H 1 9.15 0.01 . 1 . . . . . 69 GLU H . 51198 1 75 . 1 . 1 58 58 GLU N N 15 117.5 0.1 . 1 . . . . . 69 GLU N . 51198 1 76 . 1 . 1 59 59 ASN H H 1 8.44 0.01 . 1 . . . . . 70 ASN H . 51198 1 77 . 1 . 1 59 59 ASN HD21 H 1 6.98 0.01 . 2 . . . . . 70 ASN HD21 . 51198 1 78 . 1 . 1 59 59 ASN HD22 H 1 7.85 0.01 . 2 . . . . . 70 ASN HD22 . 51198 1 79 . 1 . 1 59 59 ASN N N 15 117.3 0.1 . 1 . . . . . 70 ASN N . 51198 1 80 . 1 . 1 59 59 ASN ND2 N 15 115 0.1 . 1 . . . . . 70 ASN ND2 . 51198 1 81 . 1 . 1 60 60 GLY H H 1 8.19 0.01 . 1 . . . . . 71 GLY H . 51198 1 82 . 1 . 1 60 60 GLY N N 15 108.8 0.1 . 1 . . . . . 71 GLY N . 51198 1 83 . 1 . 1 61 61 GLN H H 1 8.55 0.01 . 1 . . . . . 72 GLN H . 51198 1 84 . 1 . 1 61 61 GLN HE21 H 1 6.8 0.01 . 2 . . . . . 72 GLN HE21 . 51198 1 85 . 1 . 1 61 61 GLN HE22 H 1 7.14 0.01 . 2 . . . . . 72 GLN HE22 . 51198 1 86 . 1 . 1 61 61 GLN N N 15 122.2 0.1 . 1 . . . . . 72 GLN N . 51198 1 87 . 1 . 1 61 61 GLN NE2 N 15 112.1 0.1 . 1 . . . . . 72 GLN NE2 . 51198 1 88 . 1 . 1 62 62 VAL H H 1 8.42 0.01 . 1 . . . . . 73 VAL H . 51198 1 89 . 1 . 1 62 62 VAL N N 15 124.5 0.1 . 1 . . . . . 73 VAL N . 51198 1 90 . 1 . 1 63 63 PHE H H 1 8.55 0.01 . 1 . . . . . 74 PHE H . 51198 1 91 . 1 . 1 63 63 PHE N N 15 122.2 0.1 . 1 . . . . . 74 PHE N . 51198 1 92 . 1 . 1 64 64 PHE H H 1 8.97 0.01 . 1 . . . . . 75 PHE H . 51198 1 93 . 1 . 1 64 64 PHE N N 15 116.6 0.1 . 1 . . . . . 75 PHE N . 51198 1 94 . 1 . 1 65 65 VAL H H 1 9.23 0.01 . 1 . . . . . 76 VAL H . 51198 1 95 . 1 . 1 65 65 VAL N N 15 122.1 0.1 . 1 . . . . . 76 VAL N . 51198 1 96 . 1 . 1 66 66 ASP H H 1 8.34 0.01 . 1 . . . . . 77 ASP H . 51198 1 97 . 1 . 1 66 66 ASP N N 15 126.6 0.1 . 1 . . . . . 77 ASP N . 51198 1 98 . 1 . 1 67 67 HIS H H 1 8.63 0.01 . 1 . . . . . 78 HIS H . 51198 1 99 . 1 . 1 67 67 HIS N N 15 121.8 0.1 . 1 . . . . . 78 HIS N . 51198 1 100 . 1 . 1 68 68 ILE H H 1 8.06 0.01 . 1 . . . . . 79 ILE H . 51198 1 101 . 1 . 1 68 68 ILE N N 15 120.5 0.1 . 1 . . . . . 79 ILE N . 51198 1 102 . 1 . 1 69 69 ASN H H 1 7.56 0.01 . 1 . . . . . 80 ASN H . 51198 1 103 . 1 . 1 69 69 ASN HD21 H 1 7.06 0.01 . 2 . . . . . 80 ASN HD21 . 51198 1 104 . 1 . 1 69 69 ASN N N 15 115.3 0.1 . 1 . . . . . 80 ASN N . 51198 1 105 . 1 . 1 69 69 ASN ND2 N 15 119.2 0.1 . 1 . . . . . 80 ASN ND2 . 51198 1 106 . 1 . 1 70 70 LYS H H 1 7.46 0.01 . 1 . . . . . 81 LYS H . 51198 1 107 . 1 . 1 70 70 LYS N N 15 117 0.1 . 1 . . . . . 81 LYS N . 51198 1 108 . 1 . 1 71 71 ARG H H 1 7.46 0.01 . 1 . . . . . 82 ARG H . 51198 1 109 . 1 . 1 71 71 ARG N N 15 117 0.1 . 1 . . . . . 82 ARG N . 51198 1 110 . 1 . 1 72 72 THR H H 1 8.48 0.01 . 1 . . . . . 83 THR H . 51198 1 111 . 1 . 1 72 72 THR N N 15 114.6 0.1 . 1 . . . . . 83 THR N . 51198 1 112 . 1 . 1 73 73 THR H H 1 9.4 0.01 . 1 . . . . . 84 THR H . 51198 1 113 . 1 . 1 73 73 THR N N 15 117.9 0.1 . 1 . . . . . 84 THR N . 51198 1 114 . 1 . 1 74 74 TYR H H 1 9 0.01 . 1 . . . . . 85 TYR H . 51198 1 115 . 1 . 1 74 74 TYR N N 15 124.8 0.1 . 1 . . . . . 85 TYR N . 51198 1 116 . 1 . 1 75 75 LEU H H 1 8.59 0.01 . 1 . . . . . 86 LEU H . 51198 1 117 . 1 . 1 75 75 LEU N N 15 125.1 0.1 . 1 . . . . . 86 LEU N . 51198 1 118 . 1 . 1 76 76 ASP H H 1 8.23 0.01 . 1 . . . . . 87 ASP H . 51198 1 119 . 1 . 1 76 76 ASP N N 15 126.5 0.1 . 1 . . . . . 87 ASP N . 51198 1 120 . 1 . 1 78 78 ARG H H 1 8.47 0.01 . 1 . . . . . 89 ARG H . 51198 1 121 . 1 . 1 78 78 ARG N N 15 118.3 0.1 . 1 . . . . . 89 ARG N . 51198 1 122 . 1 . 1 79 79 LEU H H 1 7.33 0.01 . 1 . . . . . 90 LEU H . 51198 1 123 . 1 . 1 79 79 LEU N N 15 118.4 0.1 . 1 . . . . . 90 LEU N . 51198 1 124 . 1 . 1 80 80 ALA H H 1 7.28 0.01 . 1 . . . . . 91 ALA H . 51198 1 125 . 1 . 1 80 80 ALA N N 15 129 0.1 . 1 . . . . . 91 ALA N . 51198 1 stop_ save_