data_50021 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50021 _Entry.Title ; Backbone NMR assignments of the Smurf2 WW1 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-09-23 _Entry.Accession_date 2019-09-23 _Entry.Last_release_date 2019-09-23 _Entry.Original_release_date 2019-09-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.31 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Silke Wiesner . . . 0000-0003-0015-0167 50021 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50021 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 66 50021 '15N chemical shifts' 29 50021 '1H chemical shifts' 29 50021 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 . . 2020-09-21 . original BMRB . 50021 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50021 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31628949 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The WW1 Domain Enhances Autoinhibition in Smurf Ubiquitin Ligases ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 431 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 4834 _Citation.Page_last 4847 _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 Natalia Ruetalo . . . . 50021 1 2 Samira Anders . . . . 50021 1 3 Carsten Stollmaier . . . . 50021 1 4 Magnus Jaeckl . . . . 50021 1 5 Mira Schuetz-Stoffregen . . . . 50021 1 6 Nadine Stefan . . . . 50021 1 7 Christine Wolf . . . . 50021 1 8 Silke Wiesner . . . . 50021 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'HECT ligases, WW domain, auto-inhibition, ubiquitination, Smurf2' 50021 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50021 _Assembly.ID 1 _Assembly.Name WW1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 WW1 1 $entity_1 . . yes native no no . . . 50021 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50021 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Smurf2 WW1 domain' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGNDLPDGWEERRTASGR IQYLNHITRTTQWERPTRPA S ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50021 1 2 . ALA . 50021 1 3 . MET . 50021 1 4 . GLY . 50021 1 5 . ASN . 50021 1 6 . ASP . 50021 1 7 . LEU . 50021 1 8 . PRO . 50021 1 9 . ASP . 50021 1 10 . GLY . 50021 1 11 . TRP . 50021 1 12 . GLU . 50021 1 13 . GLU . 50021 1 14 . ARG . 50021 1 15 . ARG . 50021 1 16 . THR . 50021 1 17 . ALA . 50021 1 18 . SER . 50021 1 19 . GLY . 50021 1 20 . ARG . 50021 1 21 . ILE . 50021 1 22 . GLN . 50021 1 23 . TYR . 50021 1 24 . LEU . 50021 1 25 . ASN . 50021 1 26 . HIS . 50021 1 27 . ILE . 50021 1 28 . THR . 50021 1 29 . ARG . 50021 1 30 . THR . 50021 1 31 . THR . 50021 1 32 . GLN . 50021 1 33 . TRP . 50021 1 34 . GLU . 50021 1 35 . ARG . 50021 1 36 . PRO . 50021 1 37 . THR . 50021 1 38 . ARG . 50021 1 39 . PRO . 50021 1 40 . ALA . 50021 1 41 . SER . 50021 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 50021 1 . ALA 2 2 50021 1 . MET 3 3 50021 1 . GLY 4 4 50021 1 . ASN 5 5 50021 1 . ASP 6 6 50021 1 . LEU 7 7 50021 1 . PRO 8 8 50021 1 . ASP 9 9 50021 1 . GLY 10 10 50021 1 . TRP 11 11 50021 1 . GLU 12 12 50021 1 . GLU 13 13 50021 1 . ARG 14 14 50021 1 . ARG 15 15 50021 1 . THR 16 16 50021 1 . ALA 17 17 50021 1 . SER 18 18 50021 1 . GLY 19 19 50021 1 . ARG 20 20 50021 1 . ILE 21 21 50021 1 . GLN 22 22 50021 1 . TYR 23 23 50021 1 . LEU 24 24 50021 1 . ASN 25 25 50021 1 . HIS 26 26 50021 1 . ILE 27 27 50021 1 . THR 28 28 50021 1 . ARG 29 29 50021 1 . THR 30 30 50021 1 . THR 31 31 50021 1 . GLN 32 32 50021 1 . TRP 33 33 50021 1 . GLU 34 34 50021 1 . ARG 35 35 50021 1 . PRO 36 36 50021 1 . THR 37 37 50021 1 . ARG 38 38 50021 1 . PRO 39 39 50021 1 . ALA 40 40 50021 1 . SER 41 41 50021 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50021 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50021 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50021 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . . . 'BL21(DE3) CodonPlus' . . plasmid . . pETM-41 . . . 50021 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50021 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 50021 1 2 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 50021 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 50021 1 4 WW1 '[U-100% 13C]' . . 1 $entity_1 . . 1 . . mM . . . . 50021 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 50021 _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 'ionic strength' 0.5 . M 50021 1 pH 7.5 . pH 50021 1 pressure 1 . atm 50021 1 temperature 298 . K 50021 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50021 _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 'Bartels et al.' . . 50021 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID XEASY 'chemical shift assignment' 50021 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50021 _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_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50021 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50021 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50021 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 50021 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50021 _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 C 13 water H2O . . . . ppm 4.8 internal indirect 1 . . . . . 50021 1 H 1 water H2O . . . . ppm 4.8 internal indirect 1 . . . . . 50021 1 N 15 water H2O . . . . ppm 4.8 internal indirect 1 . . . . . 50021 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50021 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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' . . . 50021 1 2 '3D CBCA(CO)NH' . . . 50021 1 3 '3D HNCACB' . . . 50021 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 6 6 ASP CA C 13 51.783 0.2 . . . . . . . 6 ASP CA . 50021 1 2 . 1 . 1 6 6 ASP CB C 13 38.380 0.2 . . . . . . . 6 ASP CB . 50021 1 3 . 1 . 1 7 7 LEU H H 1 8.320 0.02 . . . . . . . 7 LEU HN . 50021 1 4 . 1 . 1 7 7 LEU CA C 13 50.427 0.2 . . . . . . . 7 LEU CA . 50021 1 5 . 1 . 1 7 7 LEU CB C 13 39.957 0.2 . . . . . . . 7 LEU CB . 50021 1 6 . 1 . 1 7 7 LEU N N 15 122.729 0.2 . . . . . . . 7 LEU N . 50021 1 7 . 1 . 1 8 8 PRO CA C 13 59.466 0.2 . . . . . . . 8 PRO CA . 50021 1 8 . 1 . 1 8 8 PRO CB C 13 28.990 0.2 . . . . . . . 8 PRO CB . 50021 1 9 . 1 . 1 9 9 ASP H H 1 8.477 0.02 . . . . . . . 9 ASP HN . 50021 1 10 . 1 . 1 9 9 ASP CA C 13 53.575 0.2 . . . . . . . 9 ASP CA . 50021 1 11 . 1 . 1 9 9 ASP CB C 13 38.807 0.2 . . . . . . . 9 ASP CB . 50021 1 12 . 1 . 1 9 9 ASP N N 15 120.215 0.2 . . . . . . . 9 ASP N . 50021 1 13 . 1 . 1 10 10 GLY H H 1 8.689 0.02 . . . . . . . 10 GLY HN . 50021 1 14 . 1 . 1 10 10 GLY CA C 13 42.734 0.2 . . . . . . . 10 GLY CA . 50021 1 15 . 1 . 1 10 10 GLY N N 15 110.618 0.2 . . . . . . . 10 GLY N . 50021 1 16 . 1 . 1 11 11 TRP H H 1 7.446 0.02 . . . . . . . 11 TRP HN . 50021 1 17 . 1 . 1 11 11 TRP CA C 13 53.149 0.2 . . . . . . . 11 TRP CA . 50021 1 18 . 1 . 1 11 11 TRP CB C 13 30.356 0.2 . . . . . . . 11 TRP CB . 50021 1 19 . 1 . 1 11 11 TRP N N 15 117.016 0.2 . . . . . . . 11 TRP N . 50021 1 20 . 1 . 1 12 12 GLU H H 1 9.311 0.02 . . . . . . . 12 GLU HN . 50021 1 21 . 1 . 1 12 12 GLU CA C 13 52.209 0.2 . . . . . . . 12 GLU CA . 50021 1 22 . 1 . 1 12 12 GLU CB C 13 32.063 0.2 . . . . . . . 12 GLU CB . 50021 1 23 . 1 . 1 12 12 GLU N N 15 120.672 0.2 . . . . . . . 12 GLU N . 50021 1 24 . 1 . 1 13 13 GLU H H 1 8.934 0.02 . . . . . . . 13 GLU HN . 50021 1 25 . 1 . 1 13 13 GLU CA C 13 52.722 0.2 . . . . . . . 13 GLU CA . 50021 1 26 . 1 . 1 13 13 GLU CB C 13 29.673 0.2 . . . . . . . 13 GLU CB . 50021 1 27 . 1 . 1 13 13 GLU N N 15 124.481 0.2 . . . . . . . 13 GLU N . 50021 1 28 . 1 . 1 14 14 ARG H H 1 9.021 0.02 . . . . . . . 14 ARG HN . 50021 1 29 . 1 . 1 14 14 ARG CA C 13 51.868 0.2 . . . . . . . 14 ARG CA . 50021 1 30 . 1 . 1 14 14 ARG CB C 13 30.697 0.2 . . . . . . . 14 ARG CB . 50021 1 31 . 1 . 1 14 14 ARG N N 15 124.379 0.2 . . . . . . . 14 ARG N . 50021 1 32 . 1 . 1 15 15 ARG H H 1 8.664 0.02 . . . . . . . 15 ARG HN . 50021 1 33 . 1 . 1 15 15 ARG CA C 13 52.892 0.2 . . . . . . . 15 ARG CA . 50021 1 34 . 1 . 1 15 15 ARG CB C 13 28.563 0.2 . . . . . . . 15 ARG CB . 50021 1 35 . 1 . 1 15 15 ARG N N 15 122.907 0.2 . . . . . . . 15 ARG N . 50021 1 36 . 1 . 1 16 16 THR H H 1 8.546 0.02 . . . . . . . 16 THR HN . 50021 1 37 . 1 . 1 16 16 THR CA C 13 58.730 0.2 . . . . . . . 16 THR CA . 50021 1 38 . 1 . 1 16 16 THR CB C 13 69.020 0.2 . . . . . . . 16 THR CB . 50021 1 39 . 1 . 1 16 16 THR N N 15 115.645 0.2 . . . . . . . 16 THR N . 50021 1 40 . 1 . 1 18 18 SER CA C 13 55.966 0.2 . . . . . . . 18 SER CA . 50021 1 41 . 1 . 1 18 18 SER CB C 13 61.258 0.2 . . . . . . . 18 SER CB . 50021 1 42 . 1 . 1 19 19 GLY H H 1 8.161 0.02 . . . . . . . 19 GLY HN . 50021 1 43 . 1 . 1 19 19 GLY CA C 13 42.486 0.179 . . . . . . . 19 GLY CA . 50021 1 44 . 1 . 1 19 19 GLY N N 15 111.125 0.2 . . . . . . . 19 GLY N . 50021 1 45 . 1 . 1 20 20 ARG H H 1 7.343 0.02 . . . . . . . 20 ARG HN . 50021 1 46 . 1 . 1 20 20 ARG CA C 13 53.661 0.2 . . . . . . . 20 ARG CA . 50021 1 47 . 1 . 1 20 20 ARG CB C 13 28.905 0.2 . . . . . . . 20 ARG CB . 50021 1 48 . 1 . 1 20 20 ARG N N 15 121.053 0.2 . . . . . . . 20 ARG N . 50021 1 49 . 1 . 1 21 21 ILE H H 1 8.749 0.02 . . . . . . . 21 ILE HN . 50021 1 50 . 1 . 1 21 21 ILE CA C 13 58.783 0.2 . . . . . . . 21 ILE CA . 50021 1 51 . 1 . 1 21 21 ILE CB C 13 35.649 0.2 . . . . . . . 21 ILE CB . 50021 1 52 . 1 . 1 21 21 ILE N N 15 126.766 0.2 . . . . . . . 21 ILE N . 50021 1 53 . 1 . 1 22 22 GLN H H 1 8.792 0.02 . . . . . . . 22 GLN HN . 50021 1 54 . 1 . 1 22 22 GLN CA C 13 50.844 0.2 . . . . . . . 22 GLN CA . 50021 1 55 . 1 . 1 22 22 GLN CB C 13 30.185 0.2 . . . . . . . 22 GLN CB . 50021 1 56 . 1 . 1 22 22 GLN N N 15 125.446 0.2 . . . . . . . 22 GLN N . 50021 1 57 . 1 . 1 23 23 TYR H H 1 8.569 0.02 . . . . . . . 23 TYR HN . 50021 1 58 . 1 . 1 23 23 TYR CA C 13 54.770 0.2 . . . . . . . 23 TYR CA . 50021 1 59 . 1 . 1 23 23 TYR CB C 13 37.697 0.2 . . . . . . . 23 TYR CB . 50021 1 60 . 1 . 1 23 23 TYR N N 15 120.698 0.2 . . . . . . . 23 TYR N . 50021 1 61 . 1 . 1 24 24 LEU H H 1 9.326 0.02 . . . . . . . 24 LEU HN . 50021 1 62 . 1 . 1 24 24 LEU CA C 13 51.356 0.2 . . . . . . . 24 LEU CA . 50021 1 63 . 1 . 1 24 24 LEU CB C 13 42.649 0.2 . . . . . . . 24 LEU CB . 50021 1 64 . 1 . 1 24 24 LEU N N 15 125.039 0.2 . . . . . . . 24 LEU N . 50021 1 65 . 1 . 1 25 25 ASN H H 1 8.361 0.02 . . . . . . . 25 ASN HN . 50021 1 66 . 1 . 1 25 25 ASN CA C 13 49.051 0.2 . . . . . . . 25 ASN CA . 50021 1 67 . 1 . 1 25 25 ASN CB C 13 35.563 0.2 . . . . . . . 25 ASN CB . 50021 1 68 . 1 . 1 25 25 ASN N N 15 125.827 0.2 . . . . . . . 25 ASN N . 50021 1 69 . 1 . 1 26 26 HIS H H 1 8.712 0.02 . . . . . . . 26 HIS HN . 50021 1 70 . 1 . 1 26 26 HIS CA C 13 56.136 0.2 . . . . . . . 26 HIS CA . 50021 1 71 . 1 . 1 26 26 HIS CB C 13 28.563 0.2 . . . . . . . 26 HIS CB . 50021 1 72 . 1 . 1 26 26 HIS N N 15 124.405 0.2 . . . . . . . 26 HIS N . 50021 1 73 . 1 . 1 27 27 ILE H H 1 8.389 0.02 . . . . . . . 27 ILE HN . 50021 1 74 . 1 . 1 27 27 ILE CA C 13 60.319 0.2 . . . . . . . 27 ILE CA . 50021 1 75 . 1 . 1 27 27 ILE CB C 13 34.283 0.2 . . . . . . . 27 ILE CB . 50021 1 76 . 1 . 1 27 27 ILE N N 15 120.038 0.2 . . . . . . . 27 ILE N . 50021 1 77 . 1 . 1 28 28 THR H H 1 7.599 0.02 . . . . . . . 28 THR HN . 50021 1 78 . 1 . 1 28 28 THR CA C 13 59.295 0.2 . . . . . . . 28 THR CA . 50021 1 79 . 1 . 1 28 28 THR CB C 13 66.807 0.2 . . . . . . . 28 THR CB . 50021 1 80 . 1 . 1 28 28 THR N N 15 108.663 0.2 . . . . . . . 28 THR N . 50021 1 81 . 1 . 1 29 29 ARG H H 1 8.088 0.02 . . . . . . . 29 ARG HN . 50021 1 82 . 1 . 1 29 29 ARG CA C 13 54.429 0.2 . . . . . . . 29 ARG CA . 50021 1 83 . 1 . 1 29 29 ARG CB C 13 23.527 0.2 . . . . . . . 29 ARG CB . 50021 1 84 . 1 . 1 29 29 ARG N N 15 117.016 0.2 . . . . . . . 29 ARG N . 50021 1 85 . 1 . 1 30 30 THR H H 1 7.476 0.02 . . . . . . . 30 THR HN . 50021 1 86 . 1 . 1 30 30 THR CA C 13 58.527 0.2 . . . . . . . 30 THR CA . 50021 1 87 . 1 . 1 30 30 THR CB C 13 68.088 0.2 . . . . . . . 30 THR CB . 50021 1 88 . 1 . 1 30 30 THR N N 15 111.506 0.2 . . . . . . . 30 THR N . 50021 1 89 . 1 . 1 31 31 THR H H 1 8.218 0.02 . . . . . . . 31 THR HN . 50021 1 90 . 1 . 1 31 31 THR CA C 13 56.649 0.2 . . . . . . . 31 THR CA . 50021 1 91 . 1 . 1 31 31 THR CB C 13 69.368 0.2 . . . . . . . 31 THR CB . 50021 1 92 . 1 . 1 31 31 THR N N 15 112.446 0.2 . . . . . . . 31 THR N . 50021 1 93 . 1 . 1 32 32 GLN H H 1 8.946 0.02 . . . . . . . 32 GLN HN . 50021 1 94 . 1 . 1 32 32 GLN CA C 13 51.783 0.2 . . . . . . . 32 GLN CA . 50021 1 95 . 1 . 1 32 32 GLN CB C 13 29.844 0.2 . . . . . . . 32 GLN CB . 50021 1 96 . 1 . 1 32 32 GLN N N 15 115.873 0.2 . . . . . . . 32 GLN N . 50021 1 97 . 1 . 1 33 33 TRP H H 1 8.623 0.02 . . . . . . . 33 TRP HN . 50021 1 98 . 1 . 1 33 33 TRP CA C 13 54.600 0.2 . . . . . . . 33 TRP CA . 50021 1 99 . 1 . 1 33 33 TRP CB C 13 28.307 0.2 . . . . . . . 33 TRP CB . 50021 1 100 . 1 . 1 33 33 TRP N N 15 119.174 0.2 . . . . . . . 33 TRP N . 50021 1 101 . 1 . 1 34 34 GLU H H 1 7.864 0.02 . . . . . . . 34 GLU HN . 50021 1 102 . 1 . 1 34 34 GLU CA C 13 53.575 0.2 . . . . . . . 34 GLU CA . 50021 1 103 . 1 . 1 34 34 GLU CB C 13 27.539 0.2 . . . . . . . 34 GLU CB . 50021 1 104 . 1 . 1 34 34 GLU N N 15 118.819 0.2 . . . . . . . 34 GLU N . 50021 1 105 . 1 . 1 35 35 ARG H H 1 8.509 0.02 . . . . . . . 35 ARG HN . 50021 1 106 . 1 . 1 35 35 ARG CA C 13 51.811 0.2 . . . . . . . 35 ARG CA . 50021 1 107 . 1 . 1 35 35 ARG CB C 13 27.802 0.2 . . . . . . . 35 ARG CB . 50021 1 108 . 1 . 1 35 35 ARG N N 15 126.461 0.2 . . . . . . . 35 ARG N . 50021 1 109 . 1 . 1 37 37 THR CA C 13 58.100 0.2 . . . . . . . 37 THR CA . 50021 1 110 . 1 . 1 37 37 THR CB C 13 67.746 0.2 . . . . . . . 37 THR CB . 50021 1 111 . 1 . 1 38 38 ARG H H 1 7.972 0.02 . . . . . . . 38 ARG HN . 50021 1 112 . 1 . 1 38 38 ARG CA C 13 51.088 0.2 . . . . . . . 38 ARG CA . 50021 1 113 . 1 . 1 38 38 ARG CB C 13 28.644 0.2 . . . . . . . 38 ARG CB . 50021 1 114 . 1 . 1 38 38 ARG N N 15 122.830 0.2 . . . . . . . 38 ARG N . 50021 1 115 . 1 . 1 39 39 PRO CA C 13 60.405 0.2 . . . . . . . 39 PRO CA . 50021 1 116 . 1 . 1 39 39 PRO CB C 13 29.929 0.2 . . . . . . . 39 PRO CB . 50021 1 117 . 1 . 1 40 40 ALA H H 1 8.563 0.02 . . . . . . . 40 ALA HN . 50021 1 118 . 1 . 1 40 40 ALA CA C 13 50.588 0.2 . . . . . . . 40 ALA CA . 50021 1 119 . 1 . 1 40 40 ALA CB C 13 16.441 0.2 . . . . . . . 40 ALA CB . 50021 1 120 . 1 . 1 40 40 ALA N N 15 126.207 0.2 . . . . . . . 40 ALA N . 50021 1 121 . 1 . 1 41 41 SER H H 1 7.726 0.02 . . . . . . . 41 SER HN . 50021 1 122 . 1 . 1 41 41 SER CA C 13 57.286 0.2 . . . . . . . 41 SER CA . 50021 1 123 . 1 . 1 41 41 SER CB C 13 62.762 0.2 . . . . . . . 41 SER CB . 50021 1 124 . 1 . 1 41 41 SER N N 15 119.580 0.2 . . . . . . . 41 SER N . 50021 1 stop_ save_