data_27980 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27980 _Entry.Title ; 13C-chemical-shifts-for_SPA_amyloid-beta42_oligomer ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-22 _Entry.Accession_date 2019-07-22 _Entry.Last_release_date 2019-07-22 _Entry.Original_release_date 2019-07-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Yoshitaka Ishii . . . . 27980 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27980 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 74 27980 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 . . 2020-02-05 2019-07-22 update BMRB 'update entry citation' 27980 1 . . 2019-11-21 2019-07-22 original author 'original release' 27980 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27980 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31771980 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR-based site-resolved profiling of beta-amyloid misfolding: structural transition from pathologically relevant spherical oligomer to fibril ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 295 _Citation.Journal_issue 2 _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 458 _Citation.Page_last 467 _Citation.Year 2020 _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 Yiling Xiao . . . . 27980 1 2 Isamu Matsuda . . . . 27980 1 3 Masafumi Inoue . . . . 27980 1 4 Tomoya Sasahara . . . . 27980 1 5 Minako Hoshi . . . . 27980 1 6 Yoshitaka Ishii . . . . 27980 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ASPD 27980 1 Abeta42 27980 1 amyloid 27980 1 oligomer 27980 1 'solid-state NMR' 27980 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27980 _Assembly.ID 1 _Assembly.Name SPA _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 '42-residue amyloid-beta' 1 $SPA-amyloid_beta_oligomer A . yes na no no . . 'Misfolded amyloid beta 42 (oligomer)' 27980 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_SPA-amyloid_beta_oligomer _Entity.Sf_category entity _Entity.Sf_framecode SPA-amyloid_beta_oligomer _Entity.Entry_ID 27980 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name SPA-amyloid_beta_oligomer _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 ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV IA ; _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 42 _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_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 . ASP . 27980 1 2 . ALA . 27980 1 3 . GLU . 27980 1 4 . PHE . 27980 1 5 . ARG . 27980 1 6 . HIS . 27980 1 7 . ASP . 27980 1 8 . SER . 27980 1 9 . GLY . 27980 1 10 . TYR . 27980 1 11 . GLU . 27980 1 12 . VAL . 27980 1 13 . HIS . 27980 1 14 . HIS . 27980 1 15 . GLN . 27980 1 16 . LYS . 27980 1 17 . LEU . 27980 1 18 . VAL . 27980 1 19 . PHE . 27980 1 20 . PHE . 27980 1 21 . ALA . 27980 1 22 . GLU . 27980 1 23 . ASP . 27980 1 24 . VAL . 27980 1 25 . GLY . 27980 1 26 . SER . 27980 1 27 . ASN . 27980 1 28 . LYS . 27980 1 29 . GLY . 27980 1 30 . ALA . 27980 1 31 . ILE . 27980 1 32 . ILE . 27980 1 33 . GLY . 27980 1 34 . LEU . 27980 1 35 . MET . 27980 1 36 . VAL . 27980 1 37 . GLY . 27980 1 38 . GLY . 27980 1 39 . VAL . 27980 1 40 . VAL . 27980 1 41 . ILE . 27980 1 42 . ALA . 27980 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 . ASP 1 1 27980 1 . ALA 2 2 27980 1 . GLU 3 3 27980 1 . PHE 4 4 27980 1 . ARG 5 5 27980 1 . HIS 6 6 27980 1 . ASP 7 7 27980 1 . SER 8 8 27980 1 . GLY 9 9 27980 1 . TYR 10 10 27980 1 . GLU 11 11 27980 1 . VAL 12 12 27980 1 . HIS 13 13 27980 1 . HIS 14 14 27980 1 . GLN 15 15 27980 1 . LYS 16 16 27980 1 . LEU 17 17 27980 1 . VAL 18 18 27980 1 . PHE 19 19 27980 1 . PHE 20 20 27980 1 . ALA 21 21 27980 1 . GLU 22 22 27980 1 . ASP 23 23 27980 1 . VAL 24 24 27980 1 . GLY 25 25 27980 1 . SER 26 26 27980 1 . ASN 27 27 27980 1 . LYS 28 28 27980 1 . GLY 29 29 27980 1 . ALA 30 30 27980 1 . ILE 31 31 27980 1 . ILE 32 32 27980 1 . GLY 33 33 27980 1 . LEU 34 34 27980 1 . MET 35 35 27980 1 . VAL 36 36 27980 1 . GLY 37 37 27980 1 . GLY 38 38 27980 1 . VAL 39 39 27980 1 . VAL 40 40 27980 1 . ILE 41 41 27980 1 . ALA 42 42 27980 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 27980 _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 $SPA-amyloid_beta_oligomer . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'Chemically synthesized' 27980 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 27980 _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 $SPA-amyloid_beta_oligomer . 'chemical synthesis' . . . . . . . . . . . . . . . . 27980 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27980 _Sample.ID 1 _Sample.Name . _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system na _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 SPA-amyloid_beta_oligomer '[U-98% 13C; U-98% 15N]' . . 1 $SPA-amyloid_beta_oligomer . . 20 . . '% w/w' . . . . 27980 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 27980 _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 pressure 1 . atm 27980 1 temperature 293 . K 27980 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27980 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27980 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 27980 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27980 _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 400 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 27980 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 400 . . . 27980 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 27980 _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 13C-13C correlation MAS' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27980 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 27980 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'DSS reference' 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 . . . . . 27980 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 27980 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _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 13C-13C correlation MAS' . . . 27980 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 2 2 ALA C C 13 175.91 0.2 . . . . . . . 2 A C . 27980 1 2 . 1 . 1 2 2 ALA CA C 13 52.81 0.2 . . . . . . . 2 A CA . 27980 1 3 . 1 . 1 2 2 ALA CB C 13 19.81 0.2 . . . . . . . 2 A CB . 27980 1 4 . 1 . 1 4 4 PHE CA C 13 58.21 0.2 . . . . . . . 4 F CA . 27980 1 5 . 1 . 1 4 4 PHE CB C 13 41.61 0.2 . . . . . . . 4 F CB . 27980 1 6 . 1 . 1 9 9 GLY C C 13 173.11 0.2 . . . . . . . 9 G C . 27980 1 7 . 1 . 1 9 9 GLY CA C 13 45.81 0.2 . . . . . . . 9 G CA . 27980 1 8 . 1 . 1 12 12 VAL C C 13 175.91 0.2 . . . . . . . 12 V C . 27980 1 9 . 1 . 1 12 12 VAL CA C 13 62.71 0.2 . . . . . . . 12 V CA . 27980 1 10 . 1 . 1 12 12 VAL CB C 13 33.01 0.2 . . . . . . . 12 V CB . 27980 1 11 . 1 . 1 13 13 HIS C C 13 173.61 0.2 . . . . . . . 13 H C . 27980 1 12 . 1 . 1 13 13 HIS CA C 13 54.51 0.2 . . . . . . . 13 H CA . 27980 1 13 . 1 . 1 13 13 HIS CB C 13 32.41 0.2 . . . . . . . 13 H CB . 27980 1 14 . 1 . 1 14 14 HIS C C 13 174.71 0.2 . . . . . . . 14 H C . 27980 1 15 . 1 . 1 14 14 HIS CA C 13 54.91 0.2 . . . . . . . 14 H CA . 27980 1 16 . 1 . 1 14 14 HIS CB C 13 32.81 0.2 . . . . . . . 14 H CB . 27980 1 17 . 1 . 1 17 17 LEU C C 13 173.21 0.2 . . . . . . . 17 L C . 27980 1 18 . 1 . 1 17 17 LEU CA C 13 54.11 0.2 . . . . . . . 17 L CA . 27980 1 19 . 1 . 1 17 17 LEU CB C 13 45.31 0.2 . . . . . . . 17 L CB . 27980 1 20 . 1 . 1 18 18 VAL C C 13 174.11 0.2 . . . . . . . 18 V C . 27980 1 21 . 1 . 1 18 18 VAL CA C 13 60.71 0.2 . . . . . . . 18 V CA . 27980 1 22 . 1 . 1 18 18 VAL CB C 13 35.71 0.2 . . . . . . . 18 V CB . 27980 1 23 . 1 . 1 19 19 PHE C C 13 173.41 0.2 . . . . . . . 19 F C . 27980 1 24 . 1 . 1 19 19 PHE CA C 13 56.11 0.2 . . . . . . . 19 F CA . 27980 1 25 . 1 . 1 19 19 PHE CB C 13 43.31 0.2 . . . . . . . 19 F CB . 27980 1 26 . 1 . 1 20 20 PHE C C 13 173.51 0.2 . . . . . . . 20 F C . 27980 1 27 . 1 . 1 20 20 PHE CA C 13 56.71 0.2 . . . . . . . 20 F CA . 27980 1 28 . 1 . 1 20 20 PHE CB C 13 44.71 0.2 . . . . . . . 20 F CB . 27980 1 29 . 1 . 1 21 21 ALA C C 13 175.21 0.2 . . . . . . . 21 A C . 27980 1 30 . 1 . 1 21 21 ALA CA C 13 50.71 0.2 . . . . . . . 21 A CA . 27980 1 31 . 1 . 1 21 21 ALA CB C 13 23.41 0.2 . . . . . . . 21 A CB . 27980 1 32 . 1 . 1 23 23 ASP C C 13 176.51 0.2 . . . . . . . 23 D C . 27980 1 33 . 1 . 1 23 23 ASP CA C 13 53.11 0.2 . . . . . . . 23 D CA . 27980 1 34 . 1 . 1 23 23 ASP CB C 13 42.31 0.2 . . . . . . . 23 D CB . 27980 1 35 . 1 . 1 24 24 VAL C C 13 176.01 0.2 . . . . . . . 24 V C . 27980 1 36 . 1 . 1 24 24 VAL CA C 13 64.41 0.2 . . . . . . . 24 V CA . 27980 1 37 . 1 . 1 24 24 VAL CB C 13 32.31 0.2 . . . . . . . 24 V CB . 27980 1 38 . 1 . 1 25 25 GLY C C 13 173.01 0.2 . . . . . . . 25 G C . 27980 1 39 . 1 . 1 25 25 GLY CA C 13 45.91 0.2 . . . . . . . 25 G CA . 27980 1 40 . 1 . 1 26 26 SER C C 13 174.61 0.2 . . . . . . . 26 S C . 27980 1 41 . 1 . 1 26 26 SER CA C 13 57.41 0.2 . . . . . . . 26 S CA . 27980 1 42 . 1 . 1 26 26 SER CB C 13 63.91 0.2 . . . . . . . 26 S CB . 27980 1 43 . 1 . 1 29 29 GLY C C 13 173.21 0.2 . . . . . . . 29 G C . 27980 1 44 . 1 . 1 29 29 GLY CA C 13 45.41 0.2 . . . . . . . 29 G CA . 27980 1 45 . 1 . 1 30 30 ALA C C 13 175.11 0.2 . . . . . . . 30 A C . 27980 1 46 . 1 . 1 30 30 ALA CA C 13 51.11 0.2 . . . . . . . 30 A CA . 27980 1 47 . 1 . 1 30 30 ALA CB C 13 23.01 0.2 . . . . . . . 30 A CB . 27980 1 48 . 1 . 1 31 31 ILE C C 13 174.51 0.2 . . . . . . . 31 I C . 27980 1 49 . 1 . 1 31 31 ILE CA C 13 60.41 0.2 . . . . . . . 31 I CA . 27980 1 50 . 1 . 1 31 31 ILE CB C 13 41.61 0.2 . . . . . . . 31 I CB . 27980 1 51 . 1 . 1 32 32 ILE C C 13 174.21 0.2 . . . . . . . 32 I C . 27980 1 52 . 1 . 1 32 32 ILE CA C 13 59.91 0.2 . . . . . . . 32 I CA . 27980 1 53 . 1 . 1 32 32 ILE CB C 13 41.91 0.2 . . . . . . . 32 I CB . 27980 1 54 . 1 . 1 33 33 GLY C C 13 171.11 0.2 . . . . . . . 33 G C . 27980 1 55 . 1 . 1 33 33 GLY CA C 13 44.61 0.2 . . . . . . . 33 G CA . 27980 1 56 . 1 . 1 34 34 LEU C C 13 174.41 0.2 . . . . . . . 34 L C . 27980 1 57 . 1 . 1 34 34 LEU CA C 13 53.71 0.2 . . . . . . . 34 L CA . 27980 1 58 . 1 . 1 34 34 LEU CB C 13 46.31 0.2 . . . . . . . 34 L CB . 27980 1 59 . 1 . 1 36 36 VAL C C 13 174.31 0.2 . . . . . . . 36 V C . 27980 1 60 . 1 . 1 36 36 VAL CA C 13 60.11 0.2 . . . . . . . 36 V CA . 27980 1 61 . 1 . 1 36 36 VAL CB C 13 35.81 0.2 . . . . . . . 36 V CB . 27980 1 62 . 1 . 1 37 37 GLY C C 13 171.51 0.2 . . . . . . . 37 G C . 27980 1 63 . 1 . 1 37 37 GLY CA C 13 45.41 0.2 . . . . . . . 37 G CA . 27980 1 64 . 1 . 1 38 38 GLY C C 13 171.31 0.2 . . . . . . . 38 G C . 27980 1 65 . 1 . 1 38 38 GLY CA C 13 46.01 0.2 . . . . . . . 38 G CA . 27980 1 66 . 1 . 1 39 39 VAL C C 13 174.01 0.2 . . . . . . . 39 V C . 27980 1 67 . 1 . 1 39 39 VAL CA C 13 59.81 0.2 . . . . . . . 39 V CA . 27980 1 68 . 1 . 1 39 39 VAL CB C 13 36.51 0.2 . . . . . . . 39 V CB . 27980 1 69 . 1 . 1 40 40 VAL C C 13 174.41 0.2 . . . . . . . 40 V C . 27980 1 70 . 1 . 1 40 40 VAL CA C 13 61.01 0.2 . . . . . . . 40 V CA . 27980 1 71 . 1 . 1 40 40 VAL CB C 13 35.31 0.2 . . . . . . . 40 V CB . 27980 1 72 . 1 . 1 41 41 ILE C C 13 174.21 0.2 . . . . . . . 41 I C . 27980 1 73 . 1 . 1 41 41 ILE CA C 13 61.21 0.2 . . . . . . . 41 I CA . 27980 1 74 . 1 . 1 41 41 ILE CB C 13 40.81 0.2 . . . . . . . 41 I CB . 27980 1 stop_ save_