data_27804 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27804 _Entry.Title ; Backbone 1H and 15N Chemical Shift Assignments for K11-linked ubiquitin dimer artificially conjugated via propargyl acrylate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-02-27 _Entry.Accession_date 2019-02-27 _Entry.Last_release_date 2019-02-27 _Entry.Original_release_date 2019-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Michael Kovermann . . . . 27804 2 Tobias Schneider . . . . 27804 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27804 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 70 27804 '1H chemical shifts' 70 27804 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 . . 2020-01-07 . original BMRB . 27804 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27802 'Backbone 1H and 15N Chemical Shift Assignments for K11C mutant of ubiquitin including propargyl acrylate linker' 27804 BMRB 27803 'Backbone 1H and 15N Chemical Shift Assignments for K11C mutant of ubiquitin' 27804 BMRB 27805 'Backbone 1H and 15N Chemical Shift Assignments for K27C mutant of ubiquitin including propargyl acrylate linker' 27804 BMRB 27806 'Backbone 1H and 15N Chemical Shift Assignments for K27C mutant of ubiquitin' 27804 BMRB 27807 'Backbone 1H and 15N Chemical Shift Assignments for K27-linked ubiquitin dimer artificially conjugated via propargyl acrylate' 27804 BMRB 27808 'Backbone 1H and 15N Chemical Shift Assignments for K63C mutant of ubiquitin including propargyl acrylate linker' 27804 BMRB 27809 'Backbone 1H and 15N Chemical Shift Assignments for K63C mutant of ubiquitin' 27804 BMRB 27810 'Backbone 1H and 15N Chemical Shift Assignments for K63-linked ubiquitin dimer artificially conjugated via propargyl acrylate' 27804 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27804 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41598-019-56458-z _Citation.PubMed_ID 31882959 _Citation.Full_citation . _Citation.Title ; Conformational and functional characterization of artificially conjugated non-canonical ubiquitin dimers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific Reports' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 19991 _Citation.Page_last 19991 _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 Tobias Schneider T. . . . 27804 1 2 Andrej Berg A. . . . 27804 1 3 Zeynel Ulusoy Z. . . . 27804 1 4 Martin Gamerdinger M. . . . 27804 1 5 Christine Peter C. . . . 27804 1 6 Michael Kovermann M. . . . 27804 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27804 _Assembly.ID 1 _Assembly.Name 'Ubiquitin (dimeric)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 18429 _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 'K11-linked ubiquitin dimer A' 1 $K11-linked_ubiquitin_dimer A . yes native no no . . . 27804 1 2 'K11-linked ubiquitin dimer B' 1 $K11-linked_ubiquitin_dimer B . no native no no . . . 27804 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K11-linked_ubiquitin_dimer _Entity.Sf_category entity _Entity.Sf_framecode K11-linked_ubiquitin_dimer _Entity.Entry_ID 27804 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K11-linked_ubiquitin_dimer _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 ; MQIFVKTLTGCTITLEVEPS DTIENVKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; _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 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Thiol group of cysteine has been saturated with propargyl acrylate and conjugated with the C-terminus of another unlabeled ubiquitin entity. ; _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 1 MET . 27804 1 2 2 GLN . 27804 1 3 3 ILE . 27804 1 4 4 PHE . 27804 1 5 5 VAL . 27804 1 6 6 LYS . 27804 1 7 7 THR . 27804 1 8 8 LEU . 27804 1 9 9 THR . 27804 1 10 10 GLY . 27804 1 11 11 CYS . 27804 1 12 12 THR . 27804 1 13 13 ILE . 27804 1 14 14 THR . 27804 1 15 15 LEU . 27804 1 16 16 GLU . 27804 1 17 17 VAL . 27804 1 18 18 GLU . 27804 1 19 19 PRO . 27804 1 20 20 SER . 27804 1 21 21 ASP . 27804 1 22 22 THR . 27804 1 23 23 ILE . 27804 1 24 24 GLU . 27804 1 25 25 ASN . 27804 1 26 26 VAL . 27804 1 27 27 LYS . 27804 1 28 28 ALA . 27804 1 29 29 LYS . 27804 1 30 30 ILE . 27804 1 31 31 GLN . 27804 1 32 32 ASP . 27804 1 33 33 LYS . 27804 1 34 34 GLU . 27804 1 35 35 GLY . 27804 1 36 36 ILE . 27804 1 37 37 PRO . 27804 1 38 38 PRO . 27804 1 39 39 ASP . 27804 1 40 40 GLN . 27804 1 41 41 GLN . 27804 1 42 42 ARG . 27804 1 43 43 LEU . 27804 1 44 44 ILE . 27804 1 45 45 PHE . 27804 1 46 46 ALA . 27804 1 47 47 GLY . 27804 1 48 48 LYS . 27804 1 49 49 GLN . 27804 1 50 50 LEU . 27804 1 51 51 GLU . 27804 1 52 52 ASP . 27804 1 53 53 GLY . 27804 1 54 54 ARG . 27804 1 55 55 THR . 27804 1 56 56 LEU . 27804 1 57 57 SER . 27804 1 58 58 ASP . 27804 1 59 59 TYR . 27804 1 60 60 ASN . 27804 1 61 61 ILE . 27804 1 62 62 GLN . 27804 1 63 63 LYS . 27804 1 64 64 GLU . 27804 1 65 65 SER . 27804 1 66 66 THR . 27804 1 67 67 LEU . 27804 1 68 68 HIS . 27804 1 69 69 LEU . 27804 1 70 70 VAL . 27804 1 71 71 LEU . 27804 1 72 72 ARG . 27804 1 73 73 LEU . 27804 1 74 74 ARG . 27804 1 75 75 GLY . 27804 1 76 76 GLY . 27804 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 . MET 1 1 27804 1 . GLN 2 2 27804 1 . ILE 3 3 27804 1 . PHE 4 4 27804 1 . VAL 5 5 27804 1 . LYS 6 6 27804 1 . THR 7 7 27804 1 . LEU 8 8 27804 1 . THR 9 9 27804 1 . GLY 10 10 27804 1 . CYS 11 11 27804 1 . THR 12 12 27804 1 . ILE 13 13 27804 1 . THR 14 14 27804 1 . LEU 15 15 27804 1 . GLU 16 16 27804 1 . VAL 17 17 27804 1 . GLU 18 18 27804 1 . PRO 19 19 27804 1 . SER 20 20 27804 1 . ASP 21 21 27804 1 . THR 22 22 27804 1 . ILE 23 23 27804 1 . GLU 24 24 27804 1 . ASN 25 25 27804 1 . VAL 26 26 27804 1 . LYS 27 27 27804 1 . ALA 28 28 27804 1 . LYS 29 29 27804 1 . ILE 30 30 27804 1 . GLN 31 31 27804 1 . ASP 32 32 27804 1 . LYS 33 33 27804 1 . GLU 34 34 27804 1 . GLY 35 35 27804 1 . ILE 36 36 27804 1 . PRO 37 37 27804 1 . PRO 38 38 27804 1 . ASP 39 39 27804 1 . GLN 40 40 27804 1 . GLN 41 41 27804 1 . ARG 42 42 27804 1 . LEU 43 43 27804 1 . ILE 44 44 27804 1 . PHE 45 45 27804 1 . ALA 46 46 27804 1 . GLY 47 47 27804 1 . LYS 48 48 27804 1 . GLN 49 49 27804 1 . LEU 50 50 27804 1 . GLU 51 51 27804 1 . ASP 52 52 27804 1 . GLY 53 53 27804 1 . ARG 54 54 27804 1 . THR 55 55 27804 1 . LEU 56 56 27804 1 . SER 57 57 27804 1 . ASP 58 58 27804 1 . TYR 59 59 27804 1 . ASN 60 60 27804 1 . ILE 61 61 27804 1 . GLN 62 62 27804 1 . LYS 63 63 27804 1 . GLU 64 64 27804 1 . SER 65 65 27804 1 . THR 66 66 27804 1 . LEU 67 67 27804 1 . HIS 68 68 27804 1 . LEU 69 69 27804 1 . VAL 70 70 27804 1 . LEU 71 71 27804 1 . ARG 72 72 27804 1 . LEU 73 73 27804 1 . ARG 74 74 27804 1 . GLY 75 75 27804 1 . GLY 76 76 27804 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 27804 _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 $K11-linked_ubiquitin_dimer . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27804 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 27804 _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 $K11-linked_ubiquitin_dimer . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET3a/pGEX2TK . . . 27804 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27804 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'K11C-linked ubiquitin dimer' '[U-99% 13C; U-99% 15N]' . . 1 $K11-linked_ubiquitin_dimer . . 0.4 . . mM . . . . 27804 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27804 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 27804 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 6.8 . pH 27804 1 pressure 1 . atm 27804 1 temperature 298 . K 27804 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27804 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27804 1 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27804 1 'Johnson, One Moon Scientific' . . 27804 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27804 1 . collection 27804 1 . 'data analysis' 27804 1 . processing 27804 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 27804 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 27804 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . . . 27804 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 27804 _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 . . . . . . . . . . . . . . . . 27804 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27804 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 27804 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 4.7 internal direct 1 . . . . . 27804 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 27804 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 27804 1 2 '3D HNCA' . . . 27804 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 $TOPSPIN . . 27804 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 2 2 GLN H H 1 8.882 0.000 . 1 . . . . . 2 Q HN . 27804 1 2 . 1 1 2 2 GLN N N 15 122.993 0.000 . 1 . . . . . 2 Q N . 27804 1 3 . 1 1 3 3 ILE H H 1 8.221 0.000 . 1 . . . . . 3 I HN . 27804 1 4 . 1 1 3 3 ILE N N 15 115.080 0.000 . 1 . . . . . 3 I N . 27804 1 5 . 1 1 4 4 PHE H H 1 8.488 0.000 . 1 . . . . . 4 F HN . 27804 1 6 . 1 1 4 4 PHE N N 15 118.573 0.000 . 1 . . . . . 4 F N . 27804 1 7 . 1 1 5 5 VAL H H 1 9.187 0.000 . 1 . . . . . 5 V HN . 27804 1 8 . 1 1 5 5 VAL N N 15 121.496 0.000 . 1 . . . . . 5 V N . 27804 1 9 . 1 1 6 6 LYS H H 1 8.895 0.000 . 1 . . . . . 6 K HN . 27804 1 10 . 1 1 6 6 LYS N N 15 127.627 0.000 . 1 . . . . . 6 K N . 27804 1 11 . 1 1 7 7 THR H H 1 8.501 0.000 . 1 . . . . . 7 T HN . 27804 1 12 . 1 1 7 7 THR N N 15 114.723 0.000 . 1 . . . . . 7 T N . 27804 1 13 . 1 1 8 8 LEU H H 1 9.035 0.000 . 1 . . . . . 8 L HN . 27804 1 14 . 1 1 8 8 LEU N N 15 121.139 0.000 . 1 . . . . . 8 L N . 27804 1 15 . 1 1 9 9 THR H H 1 7.573 0.000 . 1 . . . . . 9 T HN . 27804 1 16 . 1 1 9 9 THR N N 15 106.026 0.000 . 1 . . . . . 9 T N . 27804 1 17 . 1 1 10 10 GLY H H 1 7.688 0.000 . 1 . . . . . 10 G HN . 27804 1 18 . 1 1 10 10 GLY N N 15 108.521 0.000 . 1 . . . . . 10 G N . 27804 1 19 . 1 1 11 11 CYS H H 1 7.243 0.000 . 1 . . . . . 11 C HN . 27804 1 20 . 1 1 11 11 CYS N N 15 120.641 0.000 . 1 . . . . . 11 C N . 27804 1 21 . 1 1 12 12 THR H H 1 8.577 0.000 . 1 . . . . . 12 T HN . 27804 1 22 . 1 1 12 12 THR N N 15 121.068 0.000 . 1 . . . . . 12 T N . 27804 1 23 . 1 1 13 13 ILE H H 1 9.429 0.000 . 1 . . . . . 13 I HN . 27804 1 24 . 1 1 13 13 ILE N N 15 127.270 0.000 . 1 . . . . . 13 I N . 27804 1 25 . 1 1 14 14 THR H H 1 8.666 0.000 . 1 . . . . . 14 T HN . 27804 1 26 . 1 1 14 14 THR N N 15 121.709 0.000 . 1 . . . . . 14 T N . 27804 1 27 . 1 1 15 15 LEU H H 1 8.603 0.000 . 1 . . . . . 15 L HN . 27804 1 28 . 1 1 15 15 LEU N N 15 125.060 0.000 . 1 . . . . . 15 L N . 27804 1 29 . 1 1 16 16 GLU H H 1 8.018 0.000 . 1 . . . . . 16 E HN . 27804 1 30 . 1 1 16 16 GLU N N 15 122.494 0.000 . 1 . . . . . 16 E N . 27804 1 31 . 1 1 17 17 VAL H H 1 8.857 0.000 . 1 . . . . . 17 V HN . 27804 1 32 . 1 1 17 17 VAL N N 15 117.574 0.000 . 1 . . . . . 17 V N . 27804 1 33 . 1 1 18 18 GLU H H 1 8.552 0.000 . 1 . . . . . 18 E HN . 27804 1 34 . 1 1 18 18 GLU N N 15 119.214 0.000 . 1 . . . . . 18 E N . 27804 1 35 . 1 1 20 20 SER H H 1 6.925 0.000 . 1 . . . . . 20 S HN . 27804 1 36 . 1 1 20 20 SER N N 15 103.388 0.000 . 1 . . . . . 20 S N . 27804 1 37 . 1 1 21 21 ASP H H 1 7.954 0.000 . 1 . . . . . 21 D HN . 27804 1 38 . 1 1 21 21 ASP N N 15 123.920 0.000 . 1 . . . . . 21 D N . 27804 1 39 . 1 1 22 22 THR H H 1 7.789 0.000 . 1 . . . . . 22 T HN . 27804 1 40 . 1 1 22 22 THR N N 15 109.020 0.000 . 1 . . . . . 22 T N . 27804 1 41 . 1 1 23 23 ILE H H 1 8.425 0.000 . 1 . . . . . 23 I HN . 27804 1 42 . 1 1 23 23 ILE N N 15 121.211 0.000 . 1 . . . . . 23 I N . 27804 1 43 . 1 1 25 25 ASN H H 1 7.840 0.000 . 1 . . . . . 25 N HN . 27804 1 44 . 1 1 25 25 ASN N N 15 121.353 0.000 . 1 . . . . . 25 N N . 27804 1 45 . 1 1 26 26 VAL H H 1 8.018 0.000 . 1 . . . . . 26 V HN . 27804 1 46 . 1 1 26 26 VAL N N 15 122.209 0.000 . 1 . . . . . 26 V N . 27804 1 47 . 1 1 27 27 LYS H H 1 8.425 0.000 . 1 . . . . . 27 K HN . 27804 1 48 . 1 1 27 27 LYS N N 15 118.858 0.000 . 1 . . . . . 27 K N . 27804 1 49 . 1 1 28 28 ALA H H 1 7.891 0.000 . 1 . . . . . 28 A HN . 27804 1 50 . 1 1 28 28 ALA N N 15 123.349 0.000 . 1 . . . . . 28 A N . 27804 1 51 . 1 1 29 29 LYS H H 1 7.802 0.000 . 1 . . . . . 29 K HN . 27804 1 52 . 1 1 29 29 LYS N N 15 120.284 0.000 . 1 . . . . . 29 K N . 27804 1 53 . 1 1 30 30 ILE H H 1 8.145 0.000 . 1 . . . . . 30 I HN . 27804 1 54 . 1 1 30 30 ILE N N 15 121.496 0.000 . 1 . . . . . 30 I N . 27804 1 55 . 1 1 31 31 GLN H H 1 8.387 0.000 . 1 . . . . . 31 Q HN . 27804 1 56 . 1 1 31 31 GLN N N 15 123.420 0.000 . 1 . . . . . 31 Q N . 27804 1 57 . 1 1 32 32 ASP H H 1 7.993 0.000 . 1 . . . . . 32 D HN . 27804 1 58 . 1 1 32 32 ASP N N 15 119.785 0.000 . 1 . . . . . 32 D N . 27804 1 59 . 1 1 33 33 LYS H H 1 7.357 0.000 . 1 . . . . . 33 K HN . 27804 1 60 . 1 1 33 33 LYS N N 15 115.579 0.000 . 1 . . . . . 33 K N . 27804 1 61 . 1 1 34 34 GLU H H 1 8.476 0.000 . 1 . . . . . 34 E HN . 27804 1 62 . 1 1 34 34 GLU N N 15 113.369 0.000 . 1 . . . . . 34 E N . 27804 1 63 . 1 1 35 35 GLY H H 1 8.387 0.000 . 1 . . . . . 35 G HN . 27804 1 64 . 1 1 35 35 GLY N N 15 108.664 0.000 . 1 . . . . . 35 G N . 27804 1 65 . 1 1 36 36 ILE H H 1 6.048 0.000 . 1 . . . . . 36 I HN . 27804 1 66 . 1 1 36 36 ILE N N 15 119.999 0.000 . 1 . . . . . 36 I N . 27804 1 67 . 1 1 39 39 ASP H H 1 8.437 0.000 . 1 . . . . . 39 D HN . 27804 1 68 . 1 1 39 39 ASP N N 15 113.583 0.000 . 1 . . . . . 39 D N . 27804 1 69 . 1 1 40 40 GLN H H 1 7.700 0.000 . 1 . . . . . 40 Q HN . 27804 1 70 . 1 1 40 40 GLN N N 15 117.005 0.000 . 1 . . . . . 40 Q N . 27804 1 71 . 1 1 41 41 GLN H H 1 7.370 0.000 . 1 . . . . . 41 Q HN . 27804 1 72 . 1 1 41 41 GLN N N 15 117.860 0.000 . 1 . . . . . 41 Q N . 27804 1 73 . 1 1 42 42 ARG H H 1 8.387 0.000 . 1 . . . . . 42 R HN . 27804 1 74 . 1 1 42 42 ARG N N 15 122.922 0.000 . 1 . . . . . 42 R N . 27804 1 75 . 1 1 43 43 LEU H H 1 8.692 0.000 . 1 . . . . . 43 L HN . 27804 1 76 . 1 1 43 43 LEU N N 15 124.276 0.000 . 1 . . . . . 43 L N . 27804 1 77 . 1 1 44 44 ILE H H 1 9.047 0.000 . 1 . . . . . 44 I HN . 27804 1 78 . 1 1 44 44 ILE N N 15 122.565 0.000 . 1 . . . . . 44 I N . 27804 1 79 . 1 1 45 45 PHE H H 1 8.730 0.000 . 1 . . . . . 45 F HN . 27804 1 80 . 1 1 45 45 PHE N N 15 124.918 0.000 . 1 . . . . . 45 F N . 27804 1 81 . 1 1 46 46 ALA H H 1 8.895 0.000 . 1 . . . . . 46 A HN . 27804 1 82 . 1 1 46 46 ALA N N 15 132.973 0.000 . 1 . . . . . 46 A N . 27804 1 83 . 1 1 47 47 GLY H H 1 8.031 0.000 . 1 . . . . . 47 G HN . 27804 1 84 . 1 1 47 47 GLY N N 15 102.461 0.000 . 1 . . . . . 47 G N . 27804 1 85 . 1 1 48 48 LYS H H 1 7.853 0.000 . 1 . . . . . 48 K HN . 27804 1 86 . 1 1 48 48 LYS N N 15 121.995 0.000 . 1 . . . . . 48 K N . 27804 1 87 . 1 1 49 49 GLN H H 1 8.577 0.000 . 1 . . . . . 49 Q HN . 27804 1 88 . 1 1 49 49 GLN N N 15 123.206 0.000 . 1 . . . . . 49 Q N . 27804 1 89 . 1 1 50 50 LEU H H 1 8.488 0.000 . 1 . . . . . 50 L HN . 27804 1 90 . 1 1 50 50 LEU N N 15 125.773 0.000 . 1 . . . . . 50 L N . 27804 1 91 . 1 1 51 51 GLU H H 1 8.310 0.000 . 1 . . . . . 51 E HN . 27804 1 92 . 1 1 51 51 GLU N N 15 123.135 0.000 . 1 . . . . . 51 E N . 27804 1 93 . 1 1 52 52 ASP H H 1 8.082 0.000 . 1 . . . . . 52 D HN . 27804 1 94 . 1 1 52 52 ASP N N 15 120.426 0.000 . 1 . . . . . 52 D N . 27804 1 95 . 1 1 54 54 ARG H H 1 7.357 0.000 . 1 . . . . . 54 R HN . 27804 1 96 . 1 1 54 54 ARG N N 15 119.357 0.000 . 1 . . . . . 54 R N . 27804 1 97 . 1 1 55 55 THR H H 1 8.730 0.000 . 1 . . . . . 55 T HN . 27804 1 98 . 1 1 55 55 THR N N 15 108.735 0.000 . 1 . . . . . 55 T N . 27804 1 99 . 1 1 56 56 LEU H H 1 8.056 0.000 . 1 . . . . . 56 L HN . 27804 1 100 . 1 1 56 56 LEU N N 15 118.002 0.000 . 1 . . . . . 56 L N . 27804 1 101 . 1 1 57 57 SER H H 1 8.387 0.000 . 1 . . . . . 57 S HN . 27804 1 102 . 1 1 57 57 SER N N 15 113.511 0.000 . 1 . . . . . 57 S N . 27804 1 103 . 1 1 58 58 ASP H H 1 7.853 0.000 . 1 . . . . . 58 D HN . 27804 1 104 . 1 1 58 58 ASP N N 15 124.561 0.000 . 1 . . . . . 58 D N . 27804 1 105 . 1 1 59 59 TYR H H 1 7.154 0.000 . 1 . . . . . 59 Y HN . 27804 1 106 . 1 1 59 59 TYR N N 15 115.792 0.000 . 1 . . . . . 59 Y N . 27804 1 107 . 1 1 60 60 ASN H H 1 8.056 0.000 . 1 . . . . . 60 N HN . 27804 1 108 . 1 1 60 60 ASN N N 15 115.935 0.000 . 1 . . . . . 60 N N . 27804 1 109 . 1 1 61 61 ILE H H 1 7.167 0.000 . 1 . . . . . 61 I HN . 27804 1 110 . 1 1 61 61 ILE N N 15 118.929 0.000 . 1 . . . . . 61 I N . 27804 1 111 . 1 1 62 62 GLN H H 1 7.535 0.000 . 1 . . . . . 62 Q HN . 27804 1 112 . 1 1 62 62 GLN N N 15 124.918 0.000 . 1 . . . . . 62 Q N . 27804 1 113 . 1 1 63 63 LYS H H 1 8.399 0.000 . 1 . . . . . 63 K HN . 27804 1 114 . 1 1 63 63 LYS N N 15 120.569 0.000 . 1 . . . . . 63 K N . 27804 1 115 . 1 1 64 64 GLU H H 1 9.225 0.000 . 1 . . . . . 64 E HN . 27804 1 116 . 1 1 64 64 GLU N N 15 114.723 0.000 . 1 . . . . . 64 E N . 27804 1 117 . 1 1 65 65 SER H H 1 7.586 0.000 . 1 . . . . . 65 S HN . 27804 1 118 . 1 1 65 65 SER N N 15 114.937 0.000 . 1 . . . . . 65 S N . 27804 1 119 . 1 1 66 66 THR H H 1 8.615 0.000 . 1 . . . . . 66 T HN . 27804 1 120 . 1 1 66 66 THR N N 15 117.361 0.000 . 1 . . . . . 66 T N . 27804 1 121 . 1 1 67 67 LEU H H 1 9.314 0.000 . 1 . . . . . 67 L HN . 27804 1 122 . 1 1 67 67 LEU N N 15 127.840 0.000 . 1 . . . . . 67 L N . 27804 1 123 . 1 1 68 68 HIS H H 1 9.136 0.000 . 1 . . . . . 68 H HN . 27804 1 124 . 1 1 68 68 HIS N N 15 119.714 0.000 . 1 . . . . . 68 H N . 27804 1 125 . 1 1 69 69 LEU H H 1 8.183 0.000 . 1 . . . . . 69 L HN . 27804 1 126 . 1 1 69 69 LEU N N 15 123.990 0.000 . 1 . . . . . 69 L N . 27804 1 127 . 1 1 70 70 VAL H H 1 9.073 0.000 . 1 . . . . . 70 V HN . 27804 1 128 . 1 1 70 70 VAL N N 15 127.270 0.000 . 1 . . . . . 70 V N . 27804 1 129 . 1 1 71 71 LEU H H 1 8.158 0.000 . 1 . . . . . 71 L HN . 27804 1 130 . 1 1 71 71 LEU N N 15 123.919 0.000 . 1 . . . . . 71 L N . 27804 1 131 . 1 1 72 72 ARG H H 1 8.514 0.000 . 1 . . . . . 72 R HN . 27804 1 132 . 1 1 72 72 ARG N N 15 123.991 0.000 . 1 . . . . . 72 R N . 27804 1 133 . 1 1 73 73 LEU H H 1 8.259 0.000 . 1 . . . . . 73 L HN . 27804 1 134 . 1 1 73 73 LEU N N 15 124.205 0.000 . 1 . . . . . 73 L N . 27804 1 135 . 1 1 74 74 ARG H H 1 8.361 0.000 . 1 . . . . . 74 R HN . 27804 1 136 . 1 1 74 74 ARG N N 15 121.995 0.000 . 1 . . . . . 74 R N . 27804 1 137 . 1 1 75 75 GLY H H 1 8.425 0.000 . 1 . . . . . 75 G HN . 27804 1 138 . 1 1 75 75 GLY N N 15 111.158 0.000 . 1 . . . . . 75 G N . 27804 1 139 . 1 1 76 76 GLY H H 1 7.866 0.000 . 1 . . . . . 76 G HN . 27804 1 140 . 1 1 76 76 GLY N N 15 115.008 0.000 . 1 . . . . . 76 G N . 27804 1 stop_ save_