data_27466 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27466 _Entry.Title ; Chemical shift assignments of the C-terminal domain of human FAT10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-04-25 _Entry.Accession_date 2018-04-25 _Entry.Last_release_date 2018-04-25 _Entry.Original_release_date 2018-04-25 _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 fat10_c _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 Annette Aichem . . . . 27466 2 Samira Anders . . . . 27466 3 Nicola Catone . . . . 27466 4 Philip Roessler . . . . 27466 5 Sophie Stotz . . . . 27466 6 Andrej Berg . . . . 27466 7 Ricarda Schwab . . . . 27466 8 Sophia Scheuermann . . . . 27466 9 Johanna Bialas . . . . 27466 10 Gunter Schmidtke . . . . 27466 11 Christine Peter . . . . 27466 12 Marcus Groettrup . . . . 27466 13 Silke Wiesner . . . . 27466 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Wiesner lab' . 27466 2 . 'University of Regensburg' . 27466 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27466 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 6 27466 '15N chemical shifts' 1 27466 '1H chemical shifts' 5 27466 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 . . 2018-11-07 2018-04-25 update BMRB 'update entry citation' 27466 1 . . 2018-07-31 2018-04-25 original author 'original release' 27466 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27466 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/s41467-018-05776-3 _Citation.PubMed_ID 30127417 _Citation.Full_citation . _Citation.Title ; The structure of the ubiquitin-like modifier FAT10 reveals an alternative targeting mechanism for proteasomal degradation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 9 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 3321 _Citation.Page_last 3321 _Citation.Year 2018 _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 Annette Aichem A. . . . 27466 1 2 Samira Anders S. . . . 27466 1 3 Nicola Catone N. . . . 27466 1 4 Philip Rossler P. . . . 27466 1 5 Sophie Stotz S. . . . 27466 1 6 Andrej Berg A. . . . 27466 1 7 Ricarda Schwab R. . . . 27466 1 8 Sophia Scheuermann S. . . . 27466 1 9 Johanna Bialas J. . . . 27466 1 10 Mira Schutz-Stoffregen M. C. . . 27466 1 11 Gunter Schmidtke G. . . . 27466 1 12 Christine Peter C. . . . 27466 1 13 Marcus Groettrup M. . . . 27466 1 14 Silke Wiesner S. . . . 27466 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID FAT10 27466 1 degradation 27466 1 proteasome 27466 1 'ubiquitin-like modifier' 27466 1 vcp 27466 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27466 _Assembly.ID 1 _Assembly.Name 'FAT10 C-terminal domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 9251.70 _Assembly.Enzyme_commission_number . _Assembly.Details Monomer _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 'FAT10 C-terminal domain' 1 $fat10_c A . yes native no no 1 'not applicable' . 27466 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fat10_c _Entity.Sf_category entity _Entity.Sf_framecode fat10_c _Entity.Entry_ID 27466 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name fat10_c _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 ; GAMGDEELPLFLVESGDEAK RHLLQVRRSSSVAQVKAMIE TKTGIIPETQIVTLNGKRLE DGKMMADYGIRKGNLLFLAS YSIGG ; _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 85 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'C134L, C162S' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The construct contains four additional amino acids (GAMG) as a result of the NcoI restriction site.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes GB AAD52982.1 . 'ubiquitin-like protein FAT10' . . . . . . . . . . . . . . 27466 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'proteasomal degradation' 27466 1 'protein modifiaction' 27466 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 27466 1 2 . ALA . 27466 1 3 . MET . 27466 1 4 . GLY . 27466 1 5 . ASP . 27466 1 6 . GLU . 27466 1 7 . GLU . 27466 1 8 . LEU . 27466 1 9 . PRO . 27466 1 10 . LEU . 27466 1 11 . PHE . 27466 1 12 . LEU . 27466 1 13 . VAL . 27466 1 14 . GLU . 27466 1 15 . SER . 27466 1 16 . GLY . 27466 1 17 . ASP . 27466 1 18 . GLU . 27466 1 19 . ALA . 27466 1 20 . LYS . 27466 1 21 . ARG . 27466 1 22 . HIS . 27466 1 23 . LEU . 27466 1 24 . LEU . 27466 1 25 . GLN . 27466 1 26 . VAL . 27466 1 27 . ARG . 27466 1 28 . ARG . 27466 1 29 . SER . 27466 1 30 . SER . 27466 1 31 . SER . 27466 1 32 . VAL . 27466 1 33 . ALA . 27466 1 34 . GLN . 27466 1 35 . VAL . 27466 1 36 . LYS . 27466 1 37 . ALA . 27466 1 38 . MET . 27466 1 39 . ILE . 27466 1 40 . GLU . 27466 1 41 . THR . 27466 1 42 . LYS . 27466 1 43 . THR . 27466 1 44 . GLY . 27466 1 45 . ILE . 27466 1 46 . ILE . 27466 1 47 . PRO . 27466 1 48 . GLU . 27466 1 49 . THR . 27466 1 50 . GLN . 27466 1 51 . ILE . 27466 1 52 . VAL . 27466 1 53 . THR . 27466 1 54 . LEU . 27466 1 55 . ASN . 27466 1 56 . GLY . 27466 1 57 . LYS . 27466 1 58 . ARG . 27466 1 59 . LEU . 27466 1 60 . GLU . 27466 1 61 . ASP . 27466 1 62 . GLY . 27466 1 63 . LYS . 27466 1 64 . MET . 27466 1 65 . MET . 27466 1 66 . ALA . 27466 1 67 . ASP . 27466 1 68 . TYR . 27466 1 69 . GLY . 27466 1 70 . ILE . 27466 1 71 . ARG . 27466 1 72 . LYS . 27466 1 73 . GLY . 27466 1 74 . ASN . 27466 1 75 . LEU . 27466 1 76 . LEU . 27466 1 77 . PHE . 27466 1 78 . LEU . 27466 1 79 . ALA . 27466 1 80 . SER . 27466 1 81 . TYR . 27466 1 82 . SER . 27466 1 83 . ILE . 27466 1 84 . GLY . 27466 1 85 . GLY . 27466 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 27466 1 . ALA 2 2 27466 1 . MET 3 3 27466 1 . GLY 4 4 27466 1 . ASP 5 5 27466 1 . GLU 6 6 27466 1 . GLU 7 7 27466 1 . LEU 8 8 27466 1 . PRO 9 9 27466 1 . LEU 10 10 27466 1 . PHE 11 11 27466 1 . LEU 12 12 27466 1 . VAL 13 13 27466 1 . GLU 14 14 27466 1 . SER 15 15 27466 1 . GLY 16 16 27466 1 . ASP 17 17 27466 1 . GLU 18 18 27466 1 . ALA 19 19 27466 1 . LYS 20 20 27466 1 . ARG 21 21 27466 1 . HIS 22 22 27466 1 . LEU 23 23 27466 1 . LEU 24 24 27466 1 . GLN 25 25 27466 1 . VAL 26 26 27466 1 . ARG 27 27 27466 1 . ARG 28 28 27466 1 . SER 29 29 27466 1 . SER 30 30 27466 1 . SER 31 31 27466 1 . VAL 32 32 27466 1 . ALA 33 33 27466 1 . GLN 34 34 27466 1 . VAL 35 35 27466 1 . LYS 36 36 27466 1 . ALA 37 37 27466 1 . MET 38 38 27466 1 . ILE 39 39 27466 1 . GLU 40 40 27466 1 . THR 41 41 27466 1 . LYS 42 42 27466 1 . THR 43 43 27466 1 . GLY 44 44 27466 1 . ILE 45 45 27466 1 . ILE 46 46 27466 1 . PRO 47 47 27466 1 . GLU 48 48 27466 1 . THR 49 49 27466 1 . GLN 50 50 27466 1 . ILE 51 51 27466 1 . VAL 52 52 27466 1 . THR 53 53 27466 1 . LEU 54 54 27466 1 . ASN 55 55 27466 1 . GLY 56 56 27466 1 . LYS 57 57 27466 1 . ARG 58 58 27466 1 . LEU 59 59 27466 1 . GLU 60 60 27466 1 . ASP 61 61 27466 1 . GLY 62 62 27466 1 . LYS 63 63 27466 1 . MET 64 64 27466 1 . MET 65 65 27466 1 . ALA 66 66 27466 1 . ASP 67 67 27466 1 . TYR 68 68 27466 1 . GLY 69 69 27466 1 . ILE 70 70 27466 1 . ARG 71 71 27466 1 . LYS 72 72 27466 1 . GLY 73 73 27466 1 . ASN 74 74 27466 1 . LEU 75 75 27466 1 . LEU 76 76 27466 1 . PHE 77 77 27466 1 . LEU 78 78 27466 1 . ALA 79 79 27466 1 . SER 80 80 27466 1 . TYR 81 81 27466 1 . SER 82 82 27466 1 . ILE 83 83 27466 1 . GLY 84 84 27466 1 . GLY 85 85 27466 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 27466 _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 $fat10_c . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27466 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 27466 _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 $fat10_c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) CodonPlus . . . . pETM-41 . . . 27466 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27466 _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 fat10_c '[U-100% 13C; U-100% 15N]' . . 1 $fat10_c . . 2 . . mM . . . . 27466 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27466 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27466 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 27466 _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' 0.2 . M 27466 1 pH 7.5 . pH 27466 1 pressure 1 . atm 27466 1 temperature 298 . K 27466 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 27466 _Software.ID 1 _Software.Type . _Software.Name XEASY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(Xeasy) W thrich' . . 27466 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27466 1 'peak picking' 27466 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 27466 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Chemical shift assignment' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27466 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'NOESY spectra' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27466 _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 'Chemical shift assignment' . . 27466 1 2 spectrometer_2 Bruker Avance . 800 'NOESY spectra' . . 27466 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 27466 _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 . . . . . . . . . . . . . . . . . . . . . 27466 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 5 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 7 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 1 11 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27466 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 27466 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0 na direct . . . . . . 27466 1 H 1 water protons . . . . ppm 4.78 internal direct 1 . . . . . 27466 1 N 15 water protons . . . . ppm 0 na direct . . . . . . 27466 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 27466 _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' . . . 27466 1 2 '2D 1H-13C HSQC' . . . 27466 1 3 '3D HNCACB' . . . 27466 1 4 '3D CBCA(CO)NH' . . . 27466 1 5 '3D C(CO)NH' . . . 27466 1 6 '3D HBHA(CO)NH' . . . 27466 1 7 '3D HNHA' . . . 27466 1 8 '3D HCCH-TOCSY' . . . 27466 1 9 '3D 1H-15N NOESY' . . . 27466 1 10 '3D 1H-13C NOESY' . . . 27466 1 11 '2D 1H-1H NOESY' . . . 27466 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 $XEASY . . 27466 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 81 81 TYR CA C 13 43.745 0.000 . 1 . . . . . 81 TYR CA . 27466 1 2 . 1 1 82 82 SER HA H 1 4.432 0.000 . 1 . . . . . 82 SER HA . 27466 1 3 . 1 1 82 82 SER HB2 H 1 1.457 0.000 . 1 . . . . . 82 SER HB2 . 27466 1 4 . 1 1 82 82 SER HB3 H 1 1.457 0.000 . 1 . . . . . 82 SER HB3 . 27466 1 5 . 1 1 82 82 SER CA C 13 52.566 0.000 . 1 . . . . . 82 SER CA . 27466 1 6 . 1 1 82 82 SER CB C 13 19.107 0.000 . 1 . . . . . 82 SER CB . 27466 1 7 . 1 1 83 83 ILE HA H 1 4.532 0.000 . 1 . . . . . 83 ILE HA . 27466 1 8 . 1 1 83 83 ILE CA C 13 55.770 0.000 . 1 . . . . . 83 ILE CA . 27466 1 9 . 1 1 83 83 ILE CB C 13 32.546 0.000 . 1 . . . . . 83 ILE CB . 27466 1 10 . 1 1 84 84 GLY H H 1 8.545 0.000 . 1 . . . . . 84 GLY H . 27466 1 11 . 1 1 84 84 GLY N N 15 110.530 0.000 . 1 . . . . . 84 GLY N . 27466 1 12 . 1 1 85 85 GLY CA C 13 53.485 0.000 . 1 . . . . . 85 GLY CA . 27466 1 stop_ save_