data_27582 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27582 _Entry.Title ; Backbone 1H,15N Chemical Shift Assignments human Pdx1 (146-233) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-08-21 _Entry.Accession_date 2018-08-21 _Entry.Last_release_date 2018-08-24 _Entry.Original_release_date 2018-08-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 ; Backbone chemical shift assignment for Pdx1 (146-233) obtained from HNCACB and CBCACONH spectra, as well as a published assignment of the Pdx1 DBD (Bastidas and Showalter, 2013) for reference. Spectra were acquired using 300 uM 13C,15N-labeled Pdx1 (146-233) in PBS pH 7.4, 10% D2O, 5 mM -ME. ; _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 Michael Ostertag . S. . . 27582 2 Ana Messias . C. . . 27582 3 Grzegorz Popowicz . M. . . 27582 4 Michael Sattler . . . . 27582 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Helmholtz Zentrum Muenchen' . 27582 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27582 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 72 27582 '1H chemical shifts' 72 27582 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-02-18 2018-08-21 update BMRB 'update entry citation' 27582 1 . . 2018-11-28 2018-08-21 original author 'original release' 27582 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27582 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30449689 _Citation.Full_citation . _Citation.Title ; The Structure of the SPOP-Pdx1 Interface Reveals Insights into the Phosphorylation-Dependent Binding Regulation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 27 _Citation.Journal_issue 2 _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 327 _Citation.Page_last 334 _Citation.Year 2019 _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 Michael Ostertag . S. . . 27582 1 2 Ana Messias . C. . . 27582 1 3 Michael Sattler . . . . 27582 1 4 Grzegorz Popowicz . M. . . 27582 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27582 _Assembly.ID 1 _Assembly.Name 'Pdx1 apo form' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _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 'Pdx1 DBD-SBS' 1 $Pdx1 A . yes native no no . . . 27582 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Pdx1 _Entity.Sf_category entity _Entity.Sf_framecode Pdx1 _Entity.Entry_ID 27582 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pdx1 _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 ; GAMGNKRTRTAYTRAQLLEL EKEFLFNKYISRPRRVELAV MLNLTERHIKIWFQNRRMKW KKEEDKKRGGGTAVGGGGVA EPEQDCAVTSGE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Pdx1 DBD-SBS (146-233)' _Entity.Polymer_author_seq_details 'Pdx1 starts at Asn146, previous residues are cloning artifacts' _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Pdx1 DBD-SBS' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 142 GLY . 27582 1 2 143 ALA . 27582 1 3 144 MET . 27582 1 4 145 GLY . 27582 1 5 146 ASN . 27582 1 6 147 LYS . 27582 1 7 148 ARG . 27582 1 8 149 THR . 27582 1 9 150 ARG . 27582 1 10 151 THR . 27582 1 11 152 ALA . 27582 1 12 153 TYR . 27582 1 13 154 THR . 27582 1 14 155 ARG . 27582 1 15 156 ALA . 27582 1 16 157 GLN . 27582 1 17 158 LEU . 27582 1 18 159 LEU . 27582 1 19 160 GLU . 27582 1 20 161 LEU . 27582 1 21 162 GLU . 27582 1 22 163 LYS . 27582 1 23 164 GLU . 27582 1 24 165 PHE . 27582 1 25 166 LEU . 27582 1 26 167 PHE . 27582 1 27 168 ASN . 27582 1 28 169 LYS . 27582 1 29 170 TYR . 27582 1 30 171 ILE . 27582 1 31 172 SER . 27582 1 32 173 ARG . 27582 1 33 174 PRO . 27582 1 34 175 ARG . 27582 1 35 176 ARG . 27582 1 36 177 VAL . 27582 1 37 178 GLU . 27582 1 38 179 LEU . 27582 1 39 180 ALA . 27582 1 40 181 VAL . 27582 1 41 182 MET . 27582 1 42 183 LEU . 27582 1 43 184 ASN . 27582 1 44 185 LEU . 27582 1 45 186 THR . 27582 1 46 187 GLU . 27582 1 47 188 ARG . 27582 1 48 189 HIS . 27582 1 49 190 ILE . 27582 1 50 191 LYS . 27582 1 51 192 ILE . 27582 1 52 193 TRP . 27582 1 53 194 PHE . 27582 1 54 195 GLN . 27582 1 55 196 ASN . 27582 1 56 197 ARG . 27582 1 57 198 ARG . 27582 1 58 199 MET . 27582 1 59 200 LYS . 27582 1 60 201 TRP . 27582 1 61 202 LYS . 27582 1 62 203 LYS . 27582 1 63 204 GLU . 27582 1 64 205 GLU . 27582 1 65 206 ASP . 27582 1 66 207 LYS . 27582 1 67 208 LYS . 27582 1 68 209 ARG . 27582 1 69 210 GLY . 27582 1 70 211 GLY . 27582 1 71 212 GLY . 27582 1 72 213 THR . 27582 1 73 214 ALA . 27582 1 74 215 VAL . 27582 1 75 216 GLY . 27582 1 76 217 GLY . 27582 1 77 218 GLY . 27582 1 78 219 GLY . 27582 1 79 220 VAL . 27582 1 80 221 ALA . 27582 1 81 222 GLU . 27582 1 82 223 PRO . 27582 1 83 224 GLU . 27582 1 84 225 GLN . 27582 1 85 226 ASP . 27582 1 86 227 CYS . 27582 1 87 228 ALA . 27582 1 88 229 VAL . 27582 1 89 230 THR . 27582 1 90 231 SER . 27582 1 91 232 GLY . 27582 1 92 233 GLU . 27582 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 27582 1 . ALA 2 2 27582 1 . MET 3 3 27582 1 . GLY 4 4 27582 1 . ASN 5 5 27582 1 . LYS 6 6 27582 1 . ARG 7 7 27582 1 . THR 8 8 27582 1 . ARG 9 9 27582 1 . THR 10 10 27582 1 . ALA 11 11 27582 1 . TYR 12 12 27582 1 . THR 13 13 27582 1 . ARG 14 14 27582 1 . ALA 15 15 27582 1 . GLN 16 16 27582 1 . LEU 17 17 27582 1 . LEU 18 18 27582 1 . GLU 19 19 27582 1 . LEU 20 20 27582 1 . GLU 21 21 27582 1 . LYS 22 22 27582 1 . GLU 23 23 27582 1 . PHE 24 24 27582 1 . LEU 25 25 27582 1 . PHE 26 26 27582 1 . ASN 27 27 27582 1 . LYS 28 28 27582 1 . TYR 29 29 27582 1 . ILE 30 30 27582 1 . SER 31 31 27582 1 . ARG 32 32 27582 1 . PRO 33 33 27582 1 . ARG 34 34 27582 1 . ARG 35 35 27582 1 . VAL 36 36 27582 1 . GLU 37 37 27582 1 . LEU 38 38 27582 1 . ALA 39 39 27582 1 . VAL 40 40 27582 1 . MET 41 41 27582 1 . LEU 42 42 27582 1 . ASN 43 43 27582 1 . LEU 44 44 27582 1 . THR 45 45 27582 1 . GLU 46 46 27582 1 . ARG 47 47 27582 1 . HIS 48 48 27582 1 . ILE 49 49 27582 1 . LYS 50 50 27582 1 . ILE 51 51 27582 1 . TRP 52 52 27582 1 . PHE 53 53 27582 1 . GLN 54 54 27582 1 . ASN 55 55 27582 1 . ARG 56 56 27582 1 . ARG 57 57 27582 1 . MET 58 58 27582 1 . LYS 59 59 27582 1 . TRP 60 60 27582 1 . LYS 61 61 27582 1 . LYS 62 62 27582 1 . GLU 63 63 27582 1 . GLU 64 64 27582 1 . ASP 65 65 27582 1 . LYS 66 66 27582 1 . LYS 67 67 27582 1 . ARG 68 68 27582 1 . GLY 69 69 27582 1 . GLY 70 70 27582 1 . GLY 71 71 27582 1 . THR 72 72 27582 1 . ALA 73 73 27582 1 . VAL 74 74 27582 1 . GLY 75 75 27582 1 . GLY 76 76 27582 1 . GLY 77 77 27582 1 . GLY 78 78 27582 1 . VAL 79 79 27582 1 . ALA 80 80 27582 1 . GLU 81 81 27582 1 . PRO 82 82 27582 1 . GLU 83 83 27582 1 . GLN 84 84 27582 1 . ASP 85 85 27582 1 . CYS 86 86 27582 1 . ALA 87 87 27582 1 . VAL 88 88 27582 1 . THR 89 89 27582 1 . SER 90 90 27582 1 . GLY 91 91 27582 1 . GLU 92 92 27582 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27582 _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 $Pdx1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27582 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27582 _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 $Pdx1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Rosetta2 DE3' . . . . . pETM-11 . . . 27582 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27582 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 Pdx1 [U-15N] . . 1 $Pdx1 . . 300 . . uM . . . . 27582 1 2 NaCl 'natural abundance' . . . . . . 137 . . mM . . . . 27582 1 3 KCl 'natural abundance' . . . . . . 2.7 . . mM . . . . 27582 1 4 Na2HPO4 'natural abundance' . . . . . . 10 . . mM . . . . 27582 1 5 KH2PO4 'natural abundance' . . . . . . 1.8 . . mM . . . . 27582 1 6 beta-ME 'natural abundance' . . . . . . 5 . . mM . . . . 27582 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 27582 _Sample_condition_list.ID 1 _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' 137 . mM 27582 1 pH 7.4 . pH 27582 1 pressure 1 . atm 27582 1 temperature 298 . K 27582 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27582 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27582 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27582 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27582 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Bruker Avance 600 with QCI cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27582 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'Bruker Avance 600 with QCI cryogenic probe' . . 27582 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27582 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27582 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27582 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27582 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27582 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The compound used for referencing is: 3-(Trimethylsilyl)-1-propanesulfonic acid sodium salt.' 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 na direct 1.0 . . . . . 27582 1 N 15 DSS nitrogen . . . . ppm 0 na direct 1.0 . . . . . 27582 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27582 _Assigned_chem_shift_list.ID 1 _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 $chemical_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' . . . 27582 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 12 12 TYR H H 1 7.86198 . . 1 . . . . . 153 TYR H . 27582 1 2 . 1 1 12 12 TYR N N 15 117.88372 . . 1 . . . . . 153 TYR N . 27582 1 3 . 1 1 13 13 THR H H 1 9.10051 . . 1 . . . . . 154 THR H . 27582 1 4 . 1 1 13 13 THR N N 15 114.32595 . . 1 . . . . . 154 THR N . 27582 1 5 . 1 1 14 14 ARG H H 1 8.85968 . . 1 . . . . . 155 ARG H . 27582 1 6 . 1 1 14 14 ARG N N 15 121.38653 . . 1 . . . . . 155 ARG N . 27582 1 7 . 1 1 15 15 ALA H H 1 8.32761 . . 1 . . . . . 156 ALA H . 27582 1 8 . 1 1 15 15 ALA N N 15 119.27213 . . 1 . . . . . 156 ALA N . 27582 1 9 . 1 1 16 16 GLN H H 1 7.64617 . . 1 . . . . . 157 GLN H . 27582 1 10 . 1 1 16 16 GLN N N 15 116.69786 . . 1 . . . . . 157 GLN N . 27582 1 11 . 1 1 17 17 LEU H H 1 8.25335 . . 1 . . . . . 158 LEU H . 27582 1 12 . 1 1 17 17 LEU N N 15 117.66457 . . 1 . . . . . 158 LEU N . 27582 1 13 . 1 1 18 18 LEU H H 1 8.10106 . . 1 . . . . . 159 LEU H . 27582 1 14 . 1 1 18 18 LEU N N 15 118.55242 . . 1 . . . . . 159 LEU N . 27582 1 15 . 1 1 19 19 GLU H H 1 7.19397 . . 1 . . . . . 160 GLU H . 27582 1 16 . 1 1 19 19 GLU N N 15 117.71895 . . 1 . . . . . 160 GLU N . 27582 1 17 . 1 1 20 20 LEU H H 1 7.95274 . . 1 . . . . . 161 LEU H . 27582 1 18 . 1 1 20 20 LEU N N 15 122.11446 . . 1 . . . . . 161 LEU N . 27582 1 19 . 1 1 21 21 GLU H H 1 8.09482 . . 1 . . . . . 162 GLU H . 27582 1 20 . 1 1 21 21 GLU N N 15 118.15082 . . 1 . . . . . 162 GLU N . 27582 1 21 . 1 1 22 22 LYS H H 1 7.53530 . . 1 . . . . . 163 LYS H . 27582 1 22 . 1 1 22 22 LYS N N 15 119.41109 . . 1 . . . . . 163 LYS N . 27582 1 23 . 1 1 23 23 GLU H H 1 7.82820 . . 1 . . . . . 164 GLU H . 27582 1 24 . 1 1 23 23 GLU N N 15 120.32477 . . 1 . . . . . 164 GLU N . 27582 1 25 . 1 1 24 24 PHE H H 1 8.66739 . . 1 . . . . . 165 PHE H . 27582 1 26 . 1 1 24 24 PHE N N 15 120.70252 . . 1 . . . . . 165 PHE N . 27582 1 27 . 1 1 25 25 LEU H H 1 7.81700 . . 1 . . . . . 166 LEU H . 27582 1 28 . 1 1 25 25 LEU N N 15 116.65696 . . 1 . . . . . 166 LEU N . 27582 1 29 . 1 1 26 26 PHE H H 1 7.31277 . . 1 . . . . . 167 PHE H . 27582 1 30 . 1 1 26 26 PHE N N 15 117.20625 . . 1 . . . . . 167 PHE N . 27582 1 31 . 1 1 27 27 ASN H H 1 8.50124 . . 1 . . . . . 168 ASN H . 27582 1 32 . 1 1 27 27 ASN N N 15 118.47320 . . 1 . . . . . 168 ASN N . 27582 1 33 . 1 1 28 28 LYS H H 1 8.00547 . . 1 . . . . . 169 LYS H . 27582 1 34 . 1 1 28 28 LYS N N 15 120.87872 . . 1 . . . . . 169 LYS N . 27582 1 35 . 1 1 29 29 TYR H H 1 7.61033 . . 1 . . . . . 170 TYR H . 27582 1 36 . 1 1 29 29 TYR N N 15 114.78454 . . 1 . . . . . 170 TYR N . 27582 1 37 . 1 1 30 30 ILE H H 1 7.42692 . . 1 . . . . . 171 ILE H . 27582 1 38 . 1 1 30 30 ILE N N 15 117.35218 . . 1 . . . . . 171 ILE N . 27582 1 39 . 1 1 31 31 SER H H 1 8.50309 . . 1 . . . . . 172 SER H . 27582 1 40 . 1 1 31 31 SER N N 15 121.74876 . . 1 . . . . . 172 SER N . 27582 1 41 . 1 1 32 32 ARG H H 1 9.15666 . . 1 . . . . . 173 ARG H . 27582 1 42 . 1 1 32 32 ARG N N 15 121.18995 . . 1 . . . . . 173 ARG N . 27582 1 43 . 1 1 34 34 ARG H H 1 7.31886 . . 1 . . . . . 175 ARG H . 27582 1 44 . 1 1 34 34 ARG N N 15 118.21595 . . 1 . . . . . 175 ARG N . 27582 1 45 . 1 1 35 35 ARG H H 1 8.46040 . . 1 . . . . . 176 ARG H . 27582 1 46 . 1 1 35 35 ARG N N 15 121.09636 . . 1 . . . . . 176 ARG N . 27582 1 47 . 1 1 36 36 VAL H H 1 8.10176 . . 1 . . . . . 177 VAL H . 27582 1 48 . 1 1 36 36 VAL N N 15 118.28900 . . 1 . . . . . 177 VAL N . 27582 1 49 . 1 1 37 37 GLU H H 1 7.63864 . . 1 . . . . . 178 GLU H . 27582 1 50 . 1 1 37 37 GLU N N 15 119.20090 . . 1 . . . . . 178 GLU N . 27582 1 51 . 1 1 38 38 LEU H H 1 8.63168 . . 1 . . . . . 179 LEU H . 27582 1 52 . 1 1 38 38 LEU N N 15 119.81591 . . 1 . . . . . 179 LEU N . 27582 1 53 . 1 1 39 39 ALA H H 1 8.30059 . . 1 . . . . . 180 ALA H . 27582 1 54 . 1 1 39 39 ALA N N 15 122.82337 . . 1 . . . . . 180 ALA N . 27582 1 55 . 1 1 40 40 VAL H H 1 7.80721 . . 1 . . . . . 181 VAL H . 27582 1 56 . 1 1 40 40 VAL N N 15 116.69364 . . 1 . . . . . 181 VAL N . 27582 1 57 . 1 1 41 41 MET H H 1 7.99710 . . 1 . . . . . 182 MET H . 27582 1 58 . 1 1 41 41 MET N N 15 119.35361 . . 1 . . . . . 182 MET N . 27582 1 59 . 1 1 42 42 LEU H H 1 8.29390 . . 1 . . . . . 183 LEU H . 27582 1 60 . 1 1 42 42 LEU N N 15 114.04026 . . 1 . . . . . 183 LEU N . 27582 1 61 . 1 1 43 43 ASN H H 1 7.86254 . . 1 . . . . . 184 ASN H . 27582 1 62 . 1 1 43 43 ASN N N 15 117.50888 . . 1 . . . . . 184 ASN N . 27582 1 63 . 1 1 44 44 LEU H H 1 8.40015 . . 1 . . . . . 185 LEU H . 27582 1 64 . 1 1 44 44 LEU N N 15 119.14024 . . 1 . . . . . 185 LEU N . 27582 1 65 . 1 1 45 45 THR H H 1 7.93069 . . 1 . . . . . 186 THR H . 27582 1 66 . 1 1 45 45 THR N N 15 109.40218 . . 1 . . . . . 186 THR N . 27582 1 67 . 1 1 46 46 GLU H H 1 9.22026 . . 1 . . . . . 187 GLU H . 27582 1 68 . 1 1 46 46 GLU N N 15 121.34724 . . 1 . . . . . 187 GLU N . 27582 1 69 . 1 1 47 47 ARG H H 1 8.17553 . . 1 . . . . . 188 ARG H . 27582 1 70 . 1 1 47 47 ARG N N 15 119.42415 . . 1 . . . . . 188 ARG N . 27582 1 71 . 1 1 48 48 HIS H H 1 7.96791 . . 1 . . . . . 189 HIS H . 27582 1 72 . 1 1 48 48 HIS N N 15 117.30196 . . 1 . . . . . 189 HIS N . 27582 1 73 . 1 1 49 49 ILE H H 1 7.83682 . . 1 . . . . . 190 ILE H . 27582 1 74 . 1 1 49 49 ILE N N 15 119.57615 . . 1 . . . . . 190 ILE N . 27582 1 75 . 1 1 50 50 LYS H H 1 8.60519 . . 1 . . . . . 191 LYS H . 27582 1 76 . 1 1 50 50 LYS N N 15 121.54352 . . 1 . . . . . 191 LYS N . 27582 1 77 . 1 1 51 51 ILE H H 1 8.53850 . . 1 . . . . . 192 ILE H . 27582 1 78 . 1 1 51 51 ILE N N 15 119.13086 . . 1 . . . . . 192 ILE N . 27582 1 79 . 1 1 52 52 TRP H H 1 8.27099 . . 1 . . . . . 193 TRP H . 27582 1 80 . 1 1 52 52 TRP N N 15 122.02211 . . 1 . . . . . 193 TRP N . 27582 1 81 . 1 1 53 53 PHE H H 1 8.88977 . . 1 . . . . . 194 PHE H . 27582 1 82 . 1 1 53 53 PHE N N 15 118.55812 . . 1 . . . . . 194 PHE N . 27582 1 83 . 1 1 54 54 GLN H H 1 8.05128 . . 1 . . . . . 195 GLN H . 27582 1 84 . 1 1 54 54 GLN N N 15 118.79113 . . 1 . . . . . 195 GLN N . 27582 1 85 . 1 1 55 55 ASN H H 1 8.27299 . . 1 . . . . . 196 ASN H . 27582 1 86 . 1 1 55 55 ASN N N 15 118.70193 . . 1 . . . . . 196 ASN N . 27582 1 87 . 1 1 56 56 ARG H H 1 8.48421 . . 1 . . . . . 197 ARG H . 27582 1 88 . 1 1 56 56 ARG N N 15 124.20242 . . 1 . . . . . 197 ARG N . 27582 1 89 . 1 1 57 57 ARG H H 1 8.32762 . . 1 . . . . . 198 ARG H . 27582 1 90 . 1 1 57 57 ARG N N 15 119.47735 . . 1 . . . . . 198 ARG N . 27582 1 91 . 1 1 58 58 MET H H 1 7.52896 . . 1 . . . . . 199 MET H . 27582 1 92 . 1 1 58 58 MET N N 15 119.17868 . . 1 . . . . . 199 MET N . 27582 1 93 . 1 1 59 59 LYS H H 1 7.56843 . . 1 . . . . . 200 LYS H . 27582 1 94 . 1 1 59 59 LYS N N 15 120.51338 . . 1 . . . . . 200 LYS N . 27582 1 95 . 1 1 60 60 TRP H H 1 8.10798 . . 1 . . . . . 201 TRP H . 27582 1 96 . 1 1 60 60 TRP N N 15 120.39217 . . 1 . . . . . 201 TRP N . 27582 1 97 . 1 1 61 61 LYS H H 1 8.39315 . . 1 . . . . . 202 LYS H . 27582 1 98 . 1 1 61 61 LYS N N 15 119.39801 . . 1 . . . . . 202 LYS N . 27582 1 99 . 1 1 62 62 LYS H H 1 7.71048 . . 1 . . . . . 203 LYS H . 27582 1 100 . 1 1 62 62 LYS N N 15 118.23669 . . 1 . . . . . 203 LYS N . 27582 1 101 . 1 1 63 63 GLU H H 1 7.95198 . . 1 . . . . . 204 GLU H . 27582 1 102 . 1 1 63 63 GLU N N 15 119.25274 . . 1 . . . . . 204 GLU N . 27582 1 103 . 1 1 66 66 LYS H H 1 7.71209 . . 1 . . . . . 207 LYS H . 27582 1 104 . 1 1 66 66 LYS N N 15 120.12123 . . 1 . . . . . 207 LYS N . 27582 1 105 . 1 1 67 67 LYS H H 1 7.79800 . . 1 . . . . . 208 LYS H . 27582 1 106 . 1 1 67 67 LYS N N 15 119.42004 . . 1 . . . . . 208 LYS N . 27582 1 107 . 1 1 68 68 ARG H H 1 7.87795 . . 1 . . . . . 209 ARG H . 27582 1 108 . 1 1 68 68 ARG N N 15 119.41862 . . 1 . . . . . 209 ARG N . 27582 1 109 . 1 1 69 69 GLY H H 1 8.12865 . . 1 . . . . . 210 GLY H . 27582 1 110 . 1 1 69 69 GLY N N 15 108.68316 . . 1 . . . . . 210 GLY N . 27582 1 111 . 1 1 72 72 THR H H 1 8.07779 . . 1 . . . . . 213 THR H . 27582 1 112 . 1 1 72 72 THR N N 15 113.68029 . . 1 . . . . . 213 THR N . 27582 1 113 . 1 1 73 73 ALA H H 1 8.35103 . . 1 . . . . . 214 ALA H . 27582 1 114 . 1 1 73 73 ALA N N 15 126.75707 . . 1 . . . . . 214 ALA N . 27582 1 115 . 1 1 74 74 VAL H H 1 8.12494 . . 1 . . . . . 215 VAL H . 27582 1 116 . 1 1 74 74 VAL N N 15 119.56093 . . 1 . . . . . 215 VAL N . 27582 1 117 . 1 1 75 75 GLY H H 1 8.48029 . . 1 . . . . . 216 GLY H . 27582 1 118 . 1 1 75 75 GLY N N 15 112.68465 . . 1 . . . . . 216 GLY N . 27582 1 119 . 1 1 79 79 VAL H H 1 7.96050 . . 1 . . . . . 220 VAL H . 27582 1 120 . 1 1 79 79 VAL N N 15 119.11854 . . 1 . . . . . 220 VAL N . 27582 1 121 . 1 1 80 80 ALA H H 1 8.36564 . . 1 . . . . . 221 ALA H . 27582 1 122 . 1 1 80 80 ALA N N 15 128.02498 . . 1 . . . . . 221 ALA N . 27582 1 123 . 1 1 81 81 GLU H H 1 8.29949 . . 1 . . . . . 222 GLU H . 27582 1 124 . 1 1 81 81 GLU N N 15 121.78155 . . 1 . . . . . 222 GLU N . 27582 1 125 . 1 1 83 83 GLU H H 1 8.52301 . . 1 . . . . . 224 GLU H . 27582 1 126 . 1 1 83 83 GLU N N 15 121.00499 . . 1 . . . . . 224 GLU N . 27582 1 127 . 1 1 84 84 GLN H H 1 8.36886 . . 1 . . . . . 225 GLN H . 27582 1 128 . 1 1 84 84 GLN N N 15 121.16962 . . 1 . . . . . 225 GLN N . 27582 1 129 . 1 1 85 85 ASP H H 1 8.45166 . . 1 . . . . . 226 ASP H . 27582 1 130 . 1 1 85 85 ASP N N 15 121.89181 . . 1 . . . . . 226 ASP N . 27582 1 131 . 1 1 86 86 CYS H H 1 8.25997 . . 1 . . . . . 227 CYS H . 27582 1 132 . 1 1 86 86 CYS N N 15 119.75164 . . 1 . . . . . 227 CYS N . 27582 1 133 . 1 1 87 87 ALA H H 1 8.37340 . . 1 . . . . . 228 ALA H . 27582 1 134 . 1 1 87 87 ALA N N 15 126.28379 . . 1 . . . . . 228 ALA N . 27582 1 135 . 1 1 88 88 VAL H H 1 8.10621 . . 1 . . . . . 229 VAL H . 27582 1 136 . 1 1 88 88 VAL N N 15 119.32239 . . 1 . . . . . 229 VAL N . 27582 1 137 . 1 1 89 89 THR H H 1 8.22103 . . 1 . . . . . 230 THR H . 27582 1 138 . 1 1 89 89 THR N N 15 117.67503 . . 1 . . . . . 230 THR N . 27582 1 139 . 1 1 90 90 SER H H 1 8.34957 . . 1 . . . . . 231 SER H . 27582 1 140 . 1 1 90 90 SER N N 15 118.16414 . . 1 . . . . . 231 SER N . 27582 1 141 . 1 1 91 91 GLY H H 1 8.40183 . . 1 . . . . . 232 GLY H . 27582 1 142 . 1 1 91 91 GLY N N 15 111.42592 . . 1 . . . . . 232 GLY N . 27582 1 143 . 1 1 92 92 GLU H H 1 7.90582 . . 1 . . . . . 233 GLU H . 27582 1 144 . 1 1 92 92 GLU N N 15 125.57486 . . 1 . . . . . 233 GLU N . 27582 1 stop_ save_