data_52007 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52007 _Entry.Title ; Backbone resonance assignments for a 21-residue peptide corresponding to the T21E mutant of the SARS-CoV-2 spike C-terminal tail ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-22 _Entry.Accession_date 2023-06-22 _Entry.Last_release_date 2023-06-22 _Entry.Original_release_date 2023-06-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Yanan He . . . . 52007 2 Yihong Chen . . . . 52007 3 Debajit Dey . . . . 52007 4 Saif Hasan . . . . 52007 5 John Orban . . . . 52007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 58 52007 '15N chemical shifts' 19 52007 '1H chemical shifts' 19 52007 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 . . 2023-12-19 . original BMRB . 52007 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52007 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38102143 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A single C-terminal residue controls SARS-CoV-2 spike trafficking and incorporation into VLPs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 14 _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 8358 _Citation.Page_last 8358 _Citation.Year 2023 _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 Debajit Dey . . . . 52007 1 2 Enya Qing . . . . 52007 1 3 Yihong Chen . . . . 52007 1 4 Yanan He . . . . 52007 1 5 Benjamin Jennings . . . . 52007 1 6 Whitaker Cohn . . . . 52007 1 7 Suruchi Singh . . . . 52007 1 8 Lokesh Gakhar . . . . 52007 1 9 Nicholas Schnicker . P. . . 52007 1 10 Brian Pierce . G. . . 52007 1 11 Julian Whitelegge . P. . . 52007 1 12 Balraj Doray . . . . 52007 1 13 John Orban . . . . 52007 1 14 Tom Gallagher . S. . . 52007 1 15 Saif Hasan . . . . 52007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52007 _Assembly.ID 1 _Assembly.Name cov2ac _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 cov2 1 $entity_1 . . yes native no no . . . 52007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52007 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; ACKFDEDDSEPVLKGVKLHY E ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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 . ALA . 52007 1 2 . CYS . 52007 1 3 . LYS . 52007 1 4 . PHE . 52007 1 5 . ASP . 52007 1 6 . GLU . 52007 1 7 . ASP . 52007 1 8 . ASP . 52007 1 9 . SER . 52007 1 10 . GLU . 52007 1 11 . PRO . 52007 1 12 . VAL . 52007 1 13 . LEU . 52007 1 14 . LYS . 52007 1 15 . GLY . 52007 1 16 . VAL . 52007 1 17 . LYS . 52007 1 18 . LEU . 52007 1 19 . HIS . 52007 1 20 . TYR . 52007 1 21 . GLU . 52007 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 . ALA 1 1 52007 1 . CYS 2 2 52007 1 . LYS 3 3 52007 1 . PHE 4 4 52007 1 . ASP 5 5 52007 1 . GLU 6 6 52007 1 . ASP 7 7 52007 1 . ASP 8 8 52007 1 . SER 9 9 52007 1 . GLU 10 10 52007 1 . PRO 11 11 52007 1 . VAL 12 12 52007 1 . LEU 13 13 52007 1 . LYS 14 14 52007 1 . GLY 15 15 52007 1 . VAL 16 16 52007 1 . LYS 17 17 52007 1 . LEU 18 18 52007 1 . HIS 19 19 52007 1 . TYR 20 20 52007 1 . GLU 21 21 52007 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 52007 _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 . 2697049 organism . 'SARS coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 52007 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 52007 _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 . 'bacterial expression' 'E. coli BL21(DE3)' . . . . . . . . . . . . . . . 52007 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52007 _Sample.ID 1 _Sample.Name cov2ac_t21e _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 spike C-terminal tail' '[U-100% 13C 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52007 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 52007 1 3 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52007 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 52007 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_condition_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' 100 . mM 52007 1 pH 7.0 . pH 52007 1 pressure 1 . atm 52007 1 temperature 298 . K 52007 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52007 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data collection' . 52007 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52007 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processiing' . 52007 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52007 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52007 3 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 52007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 52007 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52007 1 2 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52007 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52007 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 52007 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference_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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52007 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52007 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52007 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 52007 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name cov2ac_t21e.BMRB _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 . _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' . . . 52007 1 2 '3D HNCACB' . . . 52007 1 3 '3D HNCO' . . . 52007 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 $software_1 . . 52007 1 2 $software_2 . . 52007 1 3 $software_3 . . 52007 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 1 1 ALA C C 13 174.183 0 . 1 . . . . . 1 ALA CO . 52007 1 2 . 1 . 1 2 2 CYS H H 1 8.458 0.001 . 1 . . . . . 2 CYS HN . 52007 1 3 . 1 . 1 2 2 CYS C C 13 174.461 0 . 1 . . . . . 2 CYS CO . 52007 1 4 . 1 . 1 2 2 CYS CA C 13 58.414 0 . 1 . . . . . 2 CYS CA . 52007 1 5 . 1 . 1 2 2 CYS CB C 13 33.059 0 . 1 . . . . . 2 CYS CB . 52007 1 6 . 1 . 1 2 2 CYS N N 15 124.233 0.065 . 1 . . . . . 2 CYS N . 52007 1 7 . 1 . 1 3 3 LYS H H 1 8.308 0.001 . 1 . . . . . 3 LYS HN . 52007 1 8 . 1 . 1 3 3 LYS C C 13 176.225 0 . 1 . . . . . 3 LYS CO . 52007 1 9 . 1 . 1 3 3 LYS CA C 13 57.509 0 . 1 . . . . . 3 LYS CA . 52007 1 10 . 1 . 1 3 3 LYS CB C 13 33.2 0 . 1 . . . . . 3 LYS CB . 52007 1 11 . 1 . 1 3 3 LYS N N 15 121.397 0.006 . 1 . . . . . 3 LYS N . 52007 1 12 . 1 . 1 4 4 PHE H H 1 8.269 0.009 . 1 . . . . . 4 PHE HN . 52007 1 13 . 1 . 1 4 4 PHE C C 13 175.455 0 . 1 . . . . . 4 PHE CO . 52007 1 14 . 1 . 1 4 4 PHE CA C 13 57.841 0 . 1 . . . . . 4 PHE CA . 52007 1 15 . 1 . 1 4 4 PHE CB C 13 39.14 0 . 1 . . . . . 4 PHE CB . 52007 1 16 . 1 . 1 4 4 PHE N N 15 121.771 0.002 . 1 . . . . . 4 PHE N . 52007 1 17 . 1 . 1 5 5 ASP H H 1 8.272 0.009 . 1 . . . . . 5 ASP HN . 52007 1 18 . 1 . 1 5 5 ASP C C 13 176.085 0 . 1 . . . . . 5 ASP CO . 52007 1 19 . 1 . 1 5 5 ASP CA C 13 54.62 0 . 1 . . . . . 5 ASP CA . 52007 1 20 . 1 . 1 5 5 ASP CB C 13 41.196 0 . 1 . . . . . 5 ASP CB . 52007 1 21 . 1 . 1 5 5 ASP N N 15 121.954 0.315 . 1 . . . . . 5 ASP N . 52007 1 22 . 1 . 1 6 6 GLU H H 1 8.22 0.002 . 1 . . . . . 6 GLU HN . 52007 1 23 . 1 . 1 6 6 GLU C C 13 176.176 0 . 1 . . . . . 6 GLU CO . 52007 1 24 . 1 . 1 6 6 GLU CA C 13 56.976 0 . 1 . . . . . 6 GLU CA . 52007 1 25 . 1 . 1 6 6 GLU CB C 13 30.621 0 . 1 . . . . . 6 GLU CB . 52007 1 26 . 1 . 1 6 6 GLU N N 15 120.662 0.071 . 1 . . . . . 6 GLU N . 52007 1 27 . 1 . 1 7 7 ASP H H 1 8.335 0.004 . 1 . . . . . 7 ASP HN . 52007 1 28 . 1 . 1 7 7 ASP C C 13 175.369 0 . 1 . . . . . 7 ASP CO . 52007 1 29 . 1 . 1 7 7 ASP CA C 13 54.346 0 . 1 . . . . . 7 ASP CA . 52007 1 30 . 1 . 1 7 7 ASP CB C 13 41.196 0 . 1 . . . . . 7 ASP CB . 52007 1 31 . 1 . 1 7 7 ASP N N 15 121.165 0.062 . 1 . . . . . 7 ASP N . 52007 1 32 . 1 . 1 8 8 ASP H H 1 8.261 0.002 . 1 . . . . . 8 ASP HN . 52007 1 33 . 1 . 1 8 8 ASP C C 13 176.332 0 . 1 . . . . . 8 ASP CO . 52007 1 34 . 1 . 1 8 8 ASP CA C 13 54.386 0 . 1 . . . . . 8 ASP CA . 52007 1 35 . 1 . 1 8 8 ASP CB C 13 41.077 0 . 1 . . . . . 8 ASP CB . 52007 1 36 . 1 . 1 8 8 ASP N N 15 121.249 0 . 1 . . . . . 8 ASP N . 52007 1 37 . 1 . 1 9 9 SER H H 1 8.223 0.002 . 1 . . . . . 9 SER HN . 52007 1 38 . 1 . 1 9 9 SER C C 13 174.305 0 . 1 . . . . . 9 SER CO . 52007 1 39 . 1 . 1 9 9 SER CA C 13 59.237 0 . 1 . . . . . 9 SER CA . 52007 1 40 . 1 . 1 9 9 SER CB C 13 64.522 0.025 . 1 . . . . . 9 SER CB . 52007 1 41 . 1 . 1 9 9 SER N N 15 115.99 0.007 . 1 . . . . . 9 SER N . 52007 1 42 . 1 . 1 10 10 GLU H H 1 8.298 0 . 1 . . . . . 10 GLU HN . 52007 1 43 . 1 . 1 10 10 GLU CA C 13 54.532 0.142 . 1 . . . . . 10 GLU CA . 52007 1 44 . 1 . 1 10 10 GLU CB C 13 29.911 0.331 . 1 . . . . . 10 GLU CB . 52007 1 45 . 1 . 1 10 10 GLU N N 15 123.583 0.008 . 1 . . . . . 10 GLU N . 52007 1 46 . 1 . 1 11 11 PRO C C 13 176.962 0 . 1 . . . . . 11 PRO CO . 52007 1 47 . 1 . 1 11 11 PRO CA C 13 62.873 0 . 1 . . . . . 11 PRO CA . 52007 1 48 . 1 . 1 11 11 PRO CB C 13 32.265 0 . 1 . . . . . 11 PRO CB . 52007 1 49 . 1 . 1 12 12 VAL H H 1 8.169 0.003 . 1 . . . . . 12 VAL HN . 52007 1 50 . 1 . 1 12 12 VAL C C 13 176.104 0 . 1 . . . . . 12 VAL CO . 52007 1 51 . 1 . 1 12 12 VAL CA C 13 62.794 0.318 . 1 . . . . . 12 VAL CA . 52007 1 52 . 1 . 1 12 12 VAL CB C 13 32.011 0.308 . 1 . . . . . 12 VAL CB . 52007 1 53 . 1 . 1 12 12 VAL N N 15 120.452 0.013 . 1 . . . . . 12 VAL N . 52007 1 54 . 1 . 1 13 13 LEU H H 1 8.261 0.003 . 1 . . . . . 13 LEU HN . 52007 1 55 . 1 . 1 13 13 LEU C C 13 177.102 0 . 1 . . . . . 13 LEU CO . 52007 1 56 . 1 . 1 13 13 LEU CA C 13 55.18 0.011 . 1 . . . . . 13 LEU CA . 52007 1 57 . 1 . 1 13 13 LEU CB C 13 42.181 0.056 . 1 . . . . . 13 LEU CB . 52007 1 58 . 1 . 1 13 13 LEU N N 15 125.593 0.066 . 1 . . . . . 13 LEU N . 52007 1 59 . 1 . 1 14 14 LYS H H 1 8.254 0.002 . 1 . . . . . 14 LYS HN . 52007 1 60 . 1 . 1 14 14 LYS C C 13 177.044 0 . 1 . . . . . 14 LYS CO . 52007 1 61 . 1 . 1 14 14 LYS CA C 13 56.373 0 . 1 . . . . . 14 LYS CA . 52007 1 62 . 1 . 1 14 14 LYS CB C 13 33.141 0 . 1 . . . . . 14 LYS CB . 52007 1 63 . 1 . 1 14 14 LYS N N 15 122.253 0.003 . 1 . . . . . 14 LYS N . 52007 1 64 . 1 . 1 15 15 GLY H H 1 8.361 0.005 . 1 . . . . . 15 GLY HN . 52007 1 65 . 1 . 1 15 15 GLY C C 13 173.902 0 . 1 . . . . . 15 GLY CO . 52007 1 66 . 1 . 1 15 15 GLY CA C 13 45.415 0 . 1 . . . . . 15 GLY CA . 52007 1 67 . 1 . 1 15 15 GLY N N 15 109.827 0.004 . 1 . . . . . 15 GLY N . 52007 1 68 . 1 . 1 16 16 VAL H H 1 7.881 0.002 . 1 . . . . . 16 VAL HN . 52007 1 69 . 1 . 1 16 16 VAL C C 13 175.8 0 . 1 . . . . . 16 VAL CO . 52007 1 70 . 1 . 1 16 16 VAL CA C 13 62.4 0 . 1 . . . . . 16 VAL CA . 52007 1 71 . 1 . 1 16 16 VAL CB C 13 32.703 0 . 1 . . . . . 16 VAL CB . 52007 1 72 . 1 . 1 16 16 VAL N N 15 119.391 0.013 . 1 . . . . . 16 VAL N . 52007 1 73 . 1 . 1 17 17 LYS H H 1 8.329 0.001 . 1 . . . . . 17 LYS HN . 52007 1 74 . 1 . 1 17 17 LYS C C 13 176.05 0 . 1 . . . . . 17 LYS CO . 52007 1 75 . 1 . 1 17 17 LYS CA C 13 56.455 0 . 1 . . . . . 17 LYS CA . 52007 1 76 . 1 . 1 17 17 LYS CB C 13 33.005 0 . 1 . . . . . 17 LYS CB . 52007 1 77 . 1 . 1 17 17 LYS N N 15 125.278 0.05 . 1 . . . . . 17 LYS N . 52007 1 78 . 1 . 1 18 18 LEU H H 1 8.267 0.001 . 1 . . . . . 18 LEU HN . 52007 1 79 . 1 . 1 18 18 LEU C C 13 176.643 0 . 1 . . . . . 18 LEU CO . 52007 1 80 . 1 . 1 18 18 LEU CA C 13 55.517 0 . 1 . . . . . 18 LEU CA . 52007 1 81 . 1 . 1 18 18 LEU CB C 13 42.739 0 . 1 . . . . . 18 LEU CB . 52007 1 82 . 1 . 1 18 18 LEU N N 15 124.245 0.152 . 1 . . . . . 18 LEU N . 52007 1 83 . 1 . 1 19 19 HIS H H 1 8.159 0.002 . 1 . . . . . 19 HIS HN . 52007 1 84 . 1 . 1 19 19 HIS C C 13 174.313 0 . 1 . . . . . 19 HIS CO . 52007 1 85 . 1 . 1 19 19 HIS CA C 13 55.442 0 . 1 . . . . . 19 HIS CA . 52007 1 86 . 1 . 1 19 19 HIS CB C 13 30.511 0 . 1 . . . . . 19 HIS CB . 52007 1 87 . 1 . 1 19 19 HIS N N 15 119.591 0.208 . 1 . . . . . 19 HIS N . 52007 1 88 . 1 . 1 20 20 TYR H H 1 8.003 0.002 . 1 . . . . . 20 TYR HN . 52007 1 89 . 1 . 1 20 20 TYR C C 13 174.442 0 . 1 . . . . . 20 TYR CO . 52007 1 90 . 1 . 1 20 20 TYR CA C 13 57.798 0 . 1 . . . . . 20 TYR CA . 52007 1 91 . 1 . 1 20 20 TYR CB C 13 39.004 0 . 1 . . . . . 20 TYR CB . 52007 1 92 . 1 . 1 20 20 TYR N N 15 121.778 0.023 . 1 . . . . . 20 TYR N . 52007 1 93 . 1 . 1 21 21 GLU H H 1 7.847 0.001 . 1 . . . . . 21 GLU HN . 52007 1 94 . 1 . 1 21 21 GLU CA C 13 57.798 0 . 1 . . . . . 21 GLU CA . 52007 1 95 . 1 . 1 21 21 GLU CB C 13 31.114 0 . 1 . . . . . 21 GLU CB . 52007 1 96 . 1 . 1 21 21 GLU N N 15 126.845 0.002 . 1 . . . . . 21 GLU N . 52007 1 stop_ save_