data_26914 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26914 _Entry.Title ; Chemical shifts of 20-mer from UBAP1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-03 _Entry.Accession_date 2016-10-03 _Entry.Last_release_date 2016-11-04 _Entry.Original_release_date 2016-11-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details '1H and 13C shifts for 20mer peptide from UBAP1 which binds to coiled-coil domain of HD-PTP' _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 Matthew Cliff . J. . . 26914 2 Lydia Tabernero . . . . 26914 3 Deepankor Gahloth . . . . 26914 4 Graham Heaven . . . . 26914 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26914 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 26914 '1H chemical shifts' 72 26914 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 . . 2017-01-26 2016-10-03 update BMRB 'update entry citation' 26914 1 . . 2016-11-04 2016-10-03 original author 'original release' 26914 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5LM1 'BMRB Entry Tracking System' 26914 PDB 5LM2 'BMRB Entry Tracking System' 26914 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26914 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27839950 _Citation.Full_citation . _Citation.Title ; Structural Basis for Selective Interaction between the ESCRT Regulator HD-PTP and UBAP1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 24 _Citation.Journal_issue 12 _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 2115 _Citation.Page_last 2126 _Citation.Year 2016 _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 Deepankor Gahloth . . . . 26914 1 2 Colin Levy . . . . 26914 1 3 Graham Heaven . . . . 26914 1 4 Flavia Stefani . . . . 26914 1 5 Lydia Wunderley . . . . 26914 1 6 Paul Mold . . . . 26914 1 7 Matthew Cliff . J. . . 26914 1 8 Jordi Bella . . . . 26914 1 9 Alistair Fielding . J. . . 26914 1 10 Philip Woodman . . . . 26914 1 11 Lydia Tabernero . . . . 26914 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Endosomal ESCRTs regulation' 26914 1 'coiled-coil structure' 26914 1 'mitogenic signalling down-regulation' 26914 1 'tumour supressor phosphatase' 26914 1 'ubiquitin-dependent trafficking' 26914 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26914 _Assembly.ID 1 _Assembly.Name UBAP1 _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 2224 _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 UBAP1 1 $UBAP1 A . yes 'intrinsically disordered' yes no . . . 26914 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UBAP1 _Entity.Sf_category entity _Entity.Sf_framecode UBAP1 _Entity.Entry_ID 26914 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name UBAP1 _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 ; SNIKSLSFPKLDSDDSNQKT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1Ser = 261Ser' _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 UNP Q9NZ09 . UBAP1_HUMAN . . . . . . . . . . . . . . 26914 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Component of the ESCRT-I complex, a regulator of vesicular trafficking process. Binds to ubiquitinated cargo proteins and is required for the sorting of endocytic ubiquitinated cargos into multivesicular bodies (MVBs). Plays a role in the proteasomal degradation of ubiquitinated cell-surface proteins, such as EGFR and BST2. ; 26914 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 1 261 SER . 26914 1 2 262 ASN . 26914 1 3 263 ILE . 26914 1 4 264 LYS . 26914 1 5 265 SER . 26914 1 6 266 LEU . 26914 1 7 267 SER . 26914 1 8 268 PHE . 26914 1 9 269 PRO . 26914 1 10 270 LYS . 26914 1 11 271 LEU . 26914 1 12 272 ASP . 26914 1 13 273 SER . 26914 1 14 274 ASP . 26914 1 15 275 ASP . 26914 1 16 276 SER . 26914 1 17 277 ASN . 26914 1 18 278 GLN . 26914 1 19 279 LYS . 26914 1 20 280 THR . 26914 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 . SER 1 1 26914 1 . ASN 2 2 26914 1 . ILE 3 3 26914 1 . LYS 4 4 26914 1 . SER 5 5 26914 1 . LEU 6 6 26914 1 . SER 7 7 26914 1 . PHE 8 8 26914 1 . PRO 9 9 26914 1 . LYS 10 10 26914 1 . LEU 11 11 26914 1 . ASP 12 12 26914 1 . SER 13 13 26914 1 . ASP 14 14 26914 1 . ASP 15 15 26914 1 . SER 16 16 26914 1 . ASN 17 17 26914 1 . GLN 18 18 26914 1 . LYS 19 19 26914 1 . THR 20 20 26914 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 26914 _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 $UBAP1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26914 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 26914 _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 $UBAP1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26914 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26914 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Peptide dissolved in phosphate buffer pH 6.5 (read) in 99.8% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 UBAP1 'natural abundance' . . 1 $UBAP1 . . 3 . . mg/mL . . . . 26914 1 2 D2O '[U-100% 2H]' . . . . . . 100 . . v/v . . . . 26914 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26914 1 4 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 26914 1 5 TSP 'natural abundance' . . . . . . 0.01 . . v/v . . . . 26914 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 26914 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '90% H2O' _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 UBAP1 'natural abundance' . . 1 $UBAP1 . . 3 . . mg/mL . . . . 26914 2 2 D2O [U-2H] . . . . . . 100 . . v/v . . . . 26914 2 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 26914 2 4 'sodium azide' 'natural abundance' . . . . . . 3 . . mM . . . . 26914 2 5 TSP 'natural abundance' . . . . . . 0.01 . . v/v . . . . 26914 2 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 26914 _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' 50 . mM 26914 1 pH 6.7 . pH 26914 1 pressure 1 . atm 26914 1 temperature 298 . K 26914 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26914 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26914 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26914 1 processing 26914 1 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 26914 _Software.ID 2 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 26914 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 26914 2 'peak picking' 26914 2 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 26914 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 26914 _NMR_spectrometer.ID 2 _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 26914 _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 . 800 . . . 26914 1 2 spectrometer_2 Bruker Avance . 600 . . . 26914 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 26914 _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-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 26914 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26914 1 3 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26914 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 26914 _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 TSP 'methyl protons' . . . . ppm 0 internal indirect 0.25 . . . . . 26914 1 H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 26914 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 26914 _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-13C HSQC' . . . 26914 1 2 '2D 1H-1H NOESY' . . . 26914 1 3 '2D 1H-13C HSQC-TOCSY' . . . 26914 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 2 $CCPN_Analysis . . 26914 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.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 1 1 SER CB C 13 64.180 0.006 . 1 . . . . 261 Ser CB . 26914 1 2 . 1 1 2 2 ASN HA H 1 4.742 0.001 . 1 . . . . 262 Asn HA . 26914 1 3 . 1 1 2 2 ASN HB2 H 1 2.779 0.009 . 2 . . . . 262 Asn HB2 . 26914 1 4 . 1 1 2 2 ASN HB3 H 1 2.704 0.006 . 2 . . . . 262 Asn HB3 . 26914 1 5 . 1 1 2 2 ASN CA C 13 53.016 0.013 . 1 . . . . 262 Asn CA . 26914 1 6 . 1 1 2 2 ASN CB C 13 38.763 0.025 . 1 . . . . 262 Asn CB . 26914 1 7 . 1 1 3 3 ILE HA H 1 4.077 0.002 . 1 . . . . 263 Ile HA . 26914 1 8 . 1 1 3 3 ILE HB H 1 1.800 0.001 . 1 . . . . 263 Ile HB . 26914 1 9 . 1 1 3 3 ILE HG12 H 1 1.132 0.003 . 2 . . . . 263 Ile HG12 . 26914 1 10 . 1 1 3 3 ILE HG13 H 1 1.392 0.003 . 2 . . . . 263 Ile HG13 . 26914 1 11 . 1 1 3 3 ILE HG21 H 1 0.819 0.021 . 1 . . . . 263 Ile HG21 . 26914 1 12 . 1 1 3 3 ILE HG22 H 1 0.819 0.021 . 1 . . . . 263 Ile HG22 . 26914 1 13 . 1 1 3 3 ILE HG23 H 1 0.819 0.021 . 1 . . . . 263 Ile HG23 . 26914 1 14 . 1 1 3 3 ILE HD11 H 1 0.805 0.018 . 1 . . . . 263 Ile HD11 . 26914 1 15 . 1 1 3 3 ILE HD12 H 1 0.805 0.018 . 1 . . . . 263 Ile HD12 . 26914 1 16 . 1 1 3 3 ILE HD13 H 1 0.805 0.018 . 1 . . . . 263 Ile HD13 . 26914 1 17 . 1 1 3 3 ILE CA C 13 61.293 0.046 . 1 . . . . 263 Ile CA . 26914 1 18 . 1 1 3 3 ILE CB C 13 38.517 0.011 . 1 . . . . 263 Ile CB . 26914 1 19 . 1 1 3 3 ILE CG1 C 13 27.219 0.055 . 1 . . . . 263 Ile CG1 . 26914 1 20 . 1 1 3 3 ILE CG2 C 13 17.445 0.010 . 1 . . . . 263 Ile CG2 . 26914 1 21 . 1 1 3 3 ILE CD1 C 13 12.779 0.018 . 1 . . . . 263 Ile CD1 . 26914 1 22 . 1 1 4 4 LYS HA H 1 4.274 0.002 . 1 . . . . 264 Lys HA . 26914 1 23 . 1 1 4 4 LYS CA C 13 55.997 0.016 . 1 . . . . 264 Lys CA . 26914 1 24 . 1 1 5 5 SER HA H 1 4.361 0.025 . 1 . . . . 265 Ser HA . 26914 1 25 . 1 1 5 5 SER CA C 13 58.101 0.011 . 1 . . . . 265 Ser CA . 26914 1 26 . 1 1 5 5 SER CB C 13 63.596 0.049 . 1 . . . . 265 Ser CB . 26914 1 27 . 1 1 6 6 LEU HA H 1 4.283 0.002 . 1 . . . . 266 Leu HA . 26914 1 28 . 1 1 6 6 LEU HB2 H 1 1.459 0.005 . 2 . . . . 266 Leu HB2 . 26914 1 29 . 1 1 6 6 LEU HB3 H 1 1.554 0.002 . 2 . . . . 266 Leu HB3 . 26914 1 30 . 1 1 6 6 LEU HD11 H 1 0.801 0.002 . 2 . . . . 266 Leu HD11 . 26914 1 31 . 1 1 6 6 LEU HD12 H 1 0.801 0.002 . 2 . . . . 266 Leu HD12 . 26914 1 32 . 1 1 6 6 LEU HD13 H 1 0.801 0.002 . 2 . . . . 266 Leu HD13 . 26914 1 33 . 1 1 6 6 LEU HD21 H 1 0.866 0.002 . 2 . . . . 266 Leu HD21 . 26914 1 34 . 1 1 6 6 LEU HD22 H 1 0.866 0.002 . 2 . . . . 266 Leu HD22 . 26914 1 35 . 1 1 6 6 LEU HD23 H 1 0.866 0.002 . 2 . . . . 266 Leu HD23 . 26914 1 36 . 1 1 6 6 LEU CA C 13 55.069 0.020 . 1 . . . . 266 Leu CA . 26914 1 37 . 1 1 6 6 LEU CB C 13 42.303 0.023 . 1 . . . . 266 Leu CB . 26914 1 38 . 1 1 6 6 LEU CD1 C 13 23.291 0.010 . 2 . . . . 266 Leu CD1 . 26914 1 39 . 1 1 6 6 LEU CD2 C 13 24.951 0.014 . 2 . . . . 266 Leu CD2 . 26914 1 40 . 1 1 7 7 SER HA H 1 4.321 0.001 . 1 . . . . 267 Ser HA . 26914 1 41 . 1 1 7 7 SER HB2 H 1 3.644 0.004 . 1 . . . . 267 Ser HB2 . 26914 1 42 . 1 1 7 7 SER CA C 13 57.885 0.015 . 1 . . . . 267 Ser CA . 26914 1 43 . 1 1 7 7 SER CB C 13 63.752 0.013 . 1 . . . . 267 Ser CB . 26914 1 44 . 1 1 8 8 PHE HA H 1 4.827 0.001 . 1 . . . . 268 Phe HA . 26914 1 45 . 1 1 8 8 PHE HB2 H 1 3.115 0.008 . 2 . . . . 268 Phe HB2 . 26914 1 46 . 1 1 8 8 PHE HB3 H 1 2.846 0.010 . 2 . . . . 268 Phe HB3 . 26914 1 47 . 1 1 8 8 PHE CA C 13 55.574 0.005 . 1 . . . . 268 Phe CA . 26914 1 48 . 1 1 8 8 PHE CB C 13 39.035 0.032 . 1 . . . . 268 Phe CB . 26914 1 49 . 1 1 9 9 PRO HA H 1 4.352 0.002 . 1 . . . . 269 Pro HA . 26914 1 50 . 1 1 9 9 PRO HB2 H 1 2.204 0.002 . 2 . . . . 269 Pro HB2 . 26914 1 51 . 1 1 9 9 PRO HB3 H 1 1.809 0.004 . 2 . . . . 269 Pro HB3 . 26914 1 52 . 1 1 9 9 PRO HG2 H 1 1.925 0.001 . 1 . . . . 269 Pro HG2 . 26914 1 53 . 1 1 9 9 PRO HD2 H 1 3.682 0.003 . 2 . . . . 269 Pro HD2 . 26914 1 54 . 1 1 9 9 PRO HD3 H 1 3.514 0.002 . 2 . . . . 269 Pro HD3 . 26914 1 55 . 1 1 9 9 PRO CA C 13 63.139 0.017 . 1 . . . . 269 Pro CA . 26914 1 56 . 1 1 9 9 PRO CB C 13 32.048 0.028 . 1 . . . . 269 Pro CB . 26914 1 57 . 1 1 9 9 PRO CG C 13 27.253 0.052 . 1 . . . . 269 Pro CG . 26914 1 58 . 1 1 9 9 PRO CD C 13 50.556 0.038 . 1 . . . . 269 Pro CD . 26914 1 59 . 1 1 10 10 LYS HA H 1 4.255 0.000 . 1 . . . . 270 Lys HA . 26914 1 60 . 1 1 10 10 LYS CA C 13 56.342 0.005 . 1 . . . . 270 Lys CA . 26914 1 61 . 1 1 11 11 LEU HA H 1 4.343 0.003 . 1 . . . . 271 Leu HA . 26914 1 62 . 1 1 11 11 LEU HB2 H 1 1.591 0.005 . 2 . . . . 271 Leu HB2 . 26914 1 63 . 1 1 11 11 LEU HB3 H 1 1.546 0.010 . 2 . . . . 271 Leu HB3 . 26914 1 64 . 1 1 11 11 LEU HD11 H 1 0.861 0.001 . 2 . . . . 271 Leu HD11 . 26914 1 65 . 1 1 11 11 LEU HD12 H 1 0.861 0.001 . 2 . . . . 271 Leu HD12 . 26914 1 66 . 1 1 11 11 LEU HD13 H 1 0.861 0.001 . 2 . . . . 271 Leu HD13 . 26914 1 67 . 1 1 11 11 LEU HD21 H 1 0.806 0.002 . 2 . . . . 271 Leu HD21 . 26914 1 68 . 1 1 11 11 LEU HD22 H 1 0.806 0.002 . 2 . . . . 271 Leu HD22 . 26914 1 69 . 1 1 11 11 LEU HD23 H 1 0.806 0.002 . 2 . . . . 271 Leu HD23 . 26914 1 70 . 1 1 11 11 LEU CA C 13 54.906 0.011 . 1 . . . . 271 Leu CA . 26914 1 71 . 1 1 11 11 LEU CB C 13 42.432 0.014 . 1 . . . . 271 Leu CB . 26914 1 72 . 1 1 11 11 LEU CG C 13 26.936 0.058 . 1 . . . . 271 Leu CG . 26914 1 73 . 1 1 11 11 LEU CD1 C 13 24.929 0.028 . 2 . . . . 271 Leu CD1 . 26914 1 74 . 1 1 11 11 LEU CD2 C 13 23.313 0.004 . 2 . . . . 271 Leu CD2 . 26914 1 75 . 1 1 12 12 ASP HA H 1 4.545 0.003 . 1 . . . . 272 Asp HA . 26914 1 76 . 1 1 12 12 ASP HB2 H 1 2.554 0.007 . 2 . . . . 272 Asp HB2 . 26914 1 77 . 1 1 12 12 ASP HB3 H 1 2.644 0.003 . 2 . . . . 272 Asp HB3 . 26914 1 78 . 1 1 12 12 ASP CA C 13 54.311 0.017 . 1 . . . . 272 Asp CA . 26914 1 79 . 1 1 12 12 ASP CB C 13 41.103 0.057 . 1 . . . . 272 Asp CB . 26914 1 80 . 1 1 13 13 SER HA H 1 4.359 0.002 . 1 . . . . 273 Ser HA . 26914 1 81 . 1 1 13 13 SER HB2 H 1 3.839 0.004 . 2 . . . . 273 Ser HB2 . 26914 1 82 . 1 1 13 13 SER HB3 H 1 3.757 0.002 . 2 . . . . 273 Ser HB3 . 26914 1 83 . 1 1 13 13 SER CA C 13 58.180 0.014 . 1 . . . . 273 Ser CA . 26914 1 84 . 1 1 13 13 SER CB C 13 63.788 0.007 . 1 . . . . 273 Ser CB . 26914 1 85 . 1 1 14 14 ASP HA H 1 4.575 0.002 . 1 . . . . 274 Asp HA . 26914 1 86 . 1 1 14 14 ASP HB2 H 1 2.687 0.000 . 2 . . . . 274 Asp HB2 . 26914 1 87 . 1 1 14 14 ASP HB3 H 1 2.609 0.000 . 2 . . . . 274 Asp HB3 . 26914 1 88 . 1 1 14 14 ASP CA C 13 54.419 0.015 . 1 . . . . 274 Asp CA . 26914 1 89 . 1 1 14 14 ASP CB C 13 41.194 0.007 . 1 . . . . 274 Asp CB . 26914 1 90 . 1 1 15 15 ASP HA H 1 4.551 0.002 . 1 . . . . 275 Asp HA . 26914 1 91 . 1 1 15 15 ASP HB2 H 1 2.632 0.000 . 1 . . . . 275 Asp HB2 . 26914 1 92 . 1 1 15 15 ASP CA C 13 54.413 0.019 . 1 . . . . 275 Asp CA . 26914 1 93 . 1 1 15 15 ASP CB C 13 41.000 0.027 . 1 . . . . 275 Asp CB . 26914 1 94 . 1 1 16 16 SER HA H 1 4.277 0.003 . 1 . . . . 276 Ser HA . 26914 1 95 . 1 1 16 16 SER HB2 H 1 3.871 0.005 . 2 . . . . 276 Ser HB2 . 26914 1 96 . 1 1 16 16 SER HB3 H 1 3.830 0.002 . 2 . . . . 276 Ser HB3 . 26914 1 97 . 1 1 16 16 SER CA C 13 59.354 0.017 . 1 . . . . 276 Ser CA . 26914 1 98 . 1 1 16 16 SER CB C 13 63.437 0.027 . 1 . . . . 276 Ser CB . 26914 1 99 . 1 1 17 17 ASN HA H 1 4.639 0.001 . 1 . . . . 277 Asn HA . 26914 1 100 . 1 1 17 17 ASN HB2 H 1 2.791 0.010 . 2 . . . . 277 Asn HB2 . 26914 1 101 . 1 1 17 17 ASN HB3 H 1 2.729 0.008 . 2 . . . . 277 Asn HB3 . 26914 1 102 . 1 1 17 17 ASN CA C 13 53.509 0.016 . 1 . . . . 277 Asn CA . 26914 1 103 . 1 1 17 17 ASN CB C 13 38.635 0.007 . 1 . . . . 277 Asn CB . 26914 1 104 . 1 1 18 18 GLN HA H 1 4.236 0.004 . 1 . . . . 278 Gln HA . 26914 1 105 . 1 1 18 18 GLN HB2 H 1 2.083 0.005 . 2 . . . . 278 Gln HB2 . 26914 1 106 . 1 1 18 18 GLN HB3 H 1 1.928 0.006 . 2 . . . . 278 Gln HB3 . 26914 1 107 . 1 1 18 18 GLN HG2 H 1 2.302 0.005 . 1 . . . . 278 Gln HG2 . 26914 1 108 . 1 1 18 18 GLN CA C 13 56.003 0.016 . 1 . . . . 278 Gln CA . 26914 1 109 . 1 1 18 18 GLN CB C 13 29.150 0.030 . 1 . . . . 278 Gln CB . 26914 1 110 . 1 1 18 18 GLN CG C 13 33.700 0.011 . 1 . . . . 278 Gln CG . 26914 1 111 . 1 1 19 19 LYS HA H 1 4.320 0.003 . 1 . . . . 279 Lys HA . 26914 1 112 . 1 1 19 19 LYS CA C 13 56.371 0.005 . 1 . . . . 279 Lys CA . 26914 1 113 . 1 1 20 20 THR HA H 1 4.239 0.004 . 1 . . . . 280 Thr HA . 26914 1 114 . 1 1 20 20 THR HB H 1 4.179 0.003 . 1 . . . . 280 Thr HB . 26914 1 115 . 1 1 20 20 THR HG21 H 1 1.139 0.002 . 1 . . . . 280 Thr HG21 . 26914 1 116 . 1 1 20 20 THR HG22 H 1 1.139 0.002 . 1 . . . . 280 Thr HG22 . 26914 1 117 . 1 1 20 20 THR HG23 H 1 1.139 0.002 . 1 . . . . 280 Thr HG23 . 26914 1 118 . 1 1 20 20 THR CA C 13 61.451 0.009 . 1 . . . . 280 Thr CA . 26914 1 119 . 1 1 20 20 THR CB C 13 69.669 0.016 . 1 . . . . 280 Thr CB . 26914 1 120 . 1 1 20 20 THR CG2 C 13 21.466 0.014 . 1 . . . . 280 Thr CG2 . 26914 1 stop_ save_