data_52338 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52338 _Entry.Title ; 13C and 15N Chemical Shift Assignment for Abeta 40 amyloid fibrils polymorph 2 (P2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-02-21 _Entry.Accession_date 2024-02-21 _Entry.Last_release_date 2024-02-21 _Entry.Original_release_date 2024-02-21 _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 solid-state _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 Natalia Rodina . . . 0000-0001-5860-7014 52338 2 Simon Hornung . . . . 52338 3 Riddhiman Sarkar . . . . 52338 4 Saba Suladze . . . . 52338 5 Carsten Peters . . . . 52338 6 Philipp Schmid . . . . 52338 7 Zheng Niu . . . . 52338 8 Martin Haslbeck . . . . 52338 9 Johannes Buchner . . . . 52338 10 Aphrodite Kapurniotu . . . . 52338 11 Bernd Reif . . . . 52338 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Bernd Reif Group; TUM' . 52338 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52338 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 104 52338 '15N chemical shifts' 25 52338 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 . . 2024-07-18 2024-02-21 update BMRB 'update entry citation' 52338 1 . . 2024-07-08 2024-02-21 original author 'original release' 52338 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52337 '13C and 15N Chemical Shift Assignment for Abeta 40 amyloid fibrils polymorph 1 (P1)' 52338 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52338 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38973199 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Modulation of Alzheimer's Disease Ab40 Fibril Polymorphism by the Small Heat Shock Protein alpha-B-Crystallin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J, Am, Chem, Soc,' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 28 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 19077 _Citation.Page_last 19087 _Citation.Year 2024 _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 Rodina . . . . 52338 1 2 Simon Hornung . . . . 52338 1 3 Riddhiman Sarkar . . . . 52338 1 4 Saba Suladze . . . . 52338 1 5 Carsten Peters . . . . 52338 1 6 Philipp Schmid . . . . 52338 1 7 Zheng Niu . . . . 52338 1 8 Martin Haslbeck . . . . 52338 1 9 Johannes Buchner . . . . 52338 1 10 Aphrodite Kapurniotu . . . . 52338 1 11 Bernd Reif . . . . 52338 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'abeta peptide, amydoid fibrils, polymorphism, sHSP, alpha-B-crystallin, fuzzy coat' 52338 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52338 _Assembly.ID 1 _Assembly.Name 'Abeta 40 amyloid fibrils polymorph 2' _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 'Abeta 40 amyloid fibrils' 1 $entity_1 . . yes fibrils no no . . . 52338 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52338 _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 ; DAEFRHDSGYEVHHQKLVFF AEDVGSNKGAIIGLMVGGVV ; _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 40 _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 . ASP . 52338 1 2 . ALA . 52338 1 3 . GLU . 52338 1 4 . PHE . 52338 1 5 . ARG . 52338 1 6 . HIS . 52338 1 7 . ASP . 52338 1 8 . SER . 52338 1 9 . GLY . 52338 1 10 . TYR . 52338 1 11 . GLU . 52338 1 12 . VAL . 52338 1 13 . HIS . 52338 1 14 . HIS . 52338 1 15 . GLN . 52338 1 16 . LYS . 52338 1 17 . LEU . 52338 1 18 . VAL . 52338 1 19 . PHE . 52338 1 20 . PHE . 52338 1 21 . ALA . 52338 1 22 . GLU . 52338 1 23 . ASP . 52338 1 24 . VAL . 52338 1 25 . GLY . 52338 1 26 . SER . 52338 1 27 . ASN . 52338 1 28 . LYS . 52338 1 29 . GLY . 52338 1 30 . ALA . 52338 1 31 . ILE . 52338 1 32 . ILE . 52338 1 33 . GLY . 52338 1 34 . LEU . 52338 1 35 . MET . 52338 1 36 . VAL . 52338 1 37 . GLY . 52338 1 38 . GLY . 52338 1 39 . VAL . 52338 1 40 . VAL . 52338 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 52338 1 . ALA 2 2 52338 1 . GLU 3 3 52338 1 . PHE 4 4 52338 1 . ARG 5 5 52338 1 . HIS 6 6 52338 1 . ASP 7 7 52338 1 . SER 8 8 52338 1 . GLY 9 9 52338 1 . TYR 10 10 52338 1 . GLU 11 11 52338 1 . VAL 12 12 52338 1 . HIS 13 13 52338 1 . HIS 14 14 52338 1 . GLN 15 15 52338 1 . LYS 16 16 52338 1 . LEU 17 17 52338 1 . VAL 18 18 52338 1 . PHE 19 19 52338 1 . PHE 20 20 52338 1 . ALA 21 21 52338 1 . GLU 22 22 52338 1 . ASP 23 23 52338 1 . VAL 24 24 52338 1 . GLY 25 25 52338 1 . SER 26 26 52338 1 . ASN 27 27 52338 1 . LYS 28 28 52338 1 . GLY 29 29 52338 1 . ALA 30 30 52338 1 . ILE 31 31 52338 1 . ILE 32 32 52338 1 . GLY 33 33 52338 1 . LEU 34 34 52338 1 . MET 35 35 52338 1 . VAL 36 36 52338 1 . GLY 37 37 52338 1 . GLY 38 38 52338 1 . VAL 39 39 52338 1 . VAL 40 40 52338 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 52338 _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 . . . . . . . . . . . . . 52338 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 52338 _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' . . . Escherichia coli BL21 . . plasmid . . pET-28(+) . . . 52338 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52338 _Sample.ID 1 _Sample.Name '13C,15N Abeta40 amyloid fibrils Polymorph 2' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Sample prepared in 2 generations. aBC-induced polymorph used as seeds.' _Sample.Aggregate_sample_number 2 _Sample.Solvent_system '50mM phosphate buffer (pH 7.4, 50mM NaCl, 0,1% NaN3)' _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 'Abeta 40 peptide' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 50 . . uM . . . . 52338 1 2 'phosphate buffer' 'natural abundance' . . . . . . 50 . . mM . . . . 52338 1 3 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 52338 1 4 NaN3 'natural abundance' . . . . . . 0.1 . . % . . . . 52338 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 52338 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'conditions 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 pH 7.4 . pH 52338 1 temperature 283.15 . K 52338 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52338 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version '2.4.2 & 3.1.0' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52338 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 52338 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 750 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 52338 _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 DARR' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52338 1 2 '2D PDSD' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52338 1 3 '2D NCA' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52338 1 4 '3D NCACX' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52338 1 5 '3D NCOCX' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52338 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 52338 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name adamantane _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 adamantane CH2 . . . . ppm 38.8 external direct 1 . . . . . 52338 1 N 15 adamantane nitrogen . . . . ppm 0 external indirect . . . . . . 52338 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 52338 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Abeta40_polymorph_2 _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 DARR' . . . 52338 1 2 '2D PDSD' . . . 52338 1 3 '2D NCA' . . . 52338 1 4 '3D NCACX' . . . 52338 1 5 '3D NCOCX' . . . 52338 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 . . 52338 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 5 5 ARG CA C 13 53.132 0.077 . 1 . . . . . 5 ARG CA . 52338 1 2 . 1 . 1 5 5 ARG CB C 13 31.714 0.101 . 1 . . . . . 5 ARG CB . 52338 1 3 . 1 . 1 5 5 ARG CG C 13 26.182 0.101 . 1 . . . . . 5 ARG CG . 52338 1 4 . 1 . 1 5 5 ARG CD C 13 42.157 0.095 . 1 . . . . . 5 ARG CD . 52338 1 5 . 1 . 1 5 5 ARG CZ C 13 158.127 0.000 . 1 . . . . . 5 ARG CZ . 52338 1 6 . 1 . 1 5 5 ARG N N 15 124.238 0.000 . 1 . . . . . 5 ARG N . 52338 1 7 . 1 . 1 7 7 ASP C C 13 174.592 0.090 . 1 . . . . . 7 ASP C . 52338 1 8 . 1 . 1 7 7 ASP CA C 13 51.951 0.101 . 1 . . . . . 7 ASP CA . 52338 1 9 . 1 . 1 7 7 ASP CB C 13 42.075 0.091 . 1 . . . . . 7 ASP CB . 52338 1 10 . 1 . 1 7 7 ASP CG C 13 179.206 0.091 . 1 . . . . . 7 ASP CG . 52338 1 11 . 1 . 1 8 8 SER C C 13 172.091 0.082 . 1 . . . . . 8 SER C . 52338 1 12 . 1 . 1 8 8 SER CA C 13 55.500 0.114 . 1 . . . . . 8 SER CA . 52338 1 13 . 1 . 1 8 8 SER CB C 13 65.685 0.078 . 1 . . . . . 8 SER CB . 52338 1 14 . 1 . 1 8 8 SER N N 15 117.310 0.000 . 1 . . . . . 8 SER N . 52338 1 15 . 1 . 1 15 15 GLN C C 13 170.204 0.090 . 1 . . . . . 15 GLN C . 52338 1 16 . 1 . 1 15 15 GLN CA C 13 53.094 0.095 . 1 . . . . . 15 GLN CA . 52338 1 17 . 1 . 1 15 15 GLN CB C 13 31.983 0.077 . 1 . . . . . 15 GLN CB . 52338 1 18 . 1 . 1 15 15 GLN CG C 13 34.891 0.107 . 1 . . . . . 15 GLN CG . 52338 1 19 . 1 . 1 15 15 GLN CD C 13 180.811 0.069 . 1 . . . . . 15 GLN CD . 52338 1 20 . 1 . 1 18 18 VAL C C 13 172.385 0.074 . 1 . . . . . 18 VAL C . 52338 1 21 . 1 . 1 18 18 VAL CA C 13 58.872 0.065 . 1 . . . . . 18 VAL CA . 52338 1 22 . 1 . 1 18 18 VAL CB C 13 34.426 0.125 . 1 . . . . . 18 VAL CB . 52338 1 23 . 1 . 1 18 18 VAL CG1 C 13 20.917 0.082 . 2 . . . . . 18 VAL CG1 . 52338 1 24 . 1 . 1 18 18 VAL CG2 C 13 19.281 0.092 . 2 . . . . . 18 VAL CG2 . 52338 1 25 . 1 . 1 18 18 VAL N N 15 119.750 0.000 . 1 . . . . . 18 VAL N . 52338 1 26 . 1 . 1 19 19 PHE C C 13 170.633 0.087 . 1 . . . . . 19 PHE C . 52338 1 27 . 1 . 1 19 19 PHE CA C 13 55.070 0.094 . 1 . . . . . 19 PHE CA . 52338 1 28 . 1 . 1 19 19 PHE CB C 13 42.295 0.083 . 1 . . . . . 19 PHE CB . 52338 1 29 . 1 . 1 19 19 PHE N N 15 127.309 0.000 . 1 . . . . . 19 PHE N . 52338 1 30 . 1 . 1 20 20 PHE C C 13 171.528 0.105 . 1 . . . . . 20 PHE C . 52338 1 31 . 1 . 1 20 20 PHE CA C 13 53.314 0.125 . 1 . . . . . 20 PHE CA . 52338 1 32 . 1 . 1 20 20 PHE CB C 13 40.958 0.094 . 1 . . . . . 20 PHE CB . 52338 1 33 . 1 . 1 20 20 PHE N N 15 128.010 0.000 . 1 . . . . . 20 PHE N . 52338 1 34 . 1 . 1 21 21 ALA C C 13 173.765 0.051 . 1 . . . . . 21 ALA C . 52338 1 35 . 1 . 1 21 21 ALA CA C 13 47.940 0.099 . 1 . . . . . 21 ALA CA . 52338 1 36 . 1 . 1 21 21 ALA CB C 13 19.437 0.096 . 1 . . . . . 21 ALA CB . 52338 1 37 . 1 . 1 21 21 ALA N N 15 126.720 0.000 . 1 . . . . . 21 ALA N . 52338 1 38 . 1 . 1 22 22 GLU C C 13 173.039 0.098 . 1 . . . . . 22 GLU C . 52338 1 39 . 1 . 1 22 22 GLU CA C 13 54.363 0.087 . 1 . . . . . 22 GLU CA . 52338 1 40 . 1 . 1 22 22 GLU CB C 13 30.401 0.098 . 1 . . . . . 22 GLU CB . 52338 1 41 . 1 . 1 22 22 GLU CG C 13 34.783 0.095 . 1 . . . . . 22 GLU CG . 52338 1 42 . 1 . 1 22 22 GLU CD C 13 181.377 0.085 . 1 . . . . . 22 GLU CD . 52338 1 43 . 1 . 1 22 22 GLU N N 15 125.529 0.000 . 1 . . . . . 22 GLU N . 52338 1 44 . 1 . 1 23 23 ASP C C 13 173.455 0.087 . 1 . . . . . 23 ASP C . 52338 1 45 . 1 . 1 23 23 ASP CA C 13 55.234 0.073 . 1 . . . . . 23 ASP CA . 52338 1 46 . 1 . 1 23 23 ASP CB C 13 37.879 0.053 . 1 . . . . . 23 ASP CB . 52338 1 47 . 1 . 1 23 23 ASP CG C 13 182.765 0.064 . 1 . . . . . 23 ASP CG . 52338 1 48 . 1 . 1 23 23 ASP N N 15 122.655 0.009 . 1 . . . . . 23 ASP N . 52338 1 49 . 1 . 1 24 24 VAL C C 13 173.160 0.115 . 1 . . . . . 24 VAL C . 52338 1 50 . 1 . 1 24 24 VAL CA C 13 58.956 0.093 . 1 . . . . . 24 VAL CA . 52338 1 51 . 1 . 1 24 24 VAL CB C 13 31.435 0.106 . 1 . . . . . 24 VAL CB . 52338 1 52 . 1 . 1 24 24 VAL CG1 C 13 21.383 0.082 . 2 . . . . . 24 VAL CG1 . 52338 1 53 . 1 . 1 24 24 VAL CG2 C 13 18.636 0.102 . 2 . . . . . 24 VAL CG2 . 52338 1 54 . 1 . 1 24 24 VAL N N 15 126.582 0.000 . 1 . . . . . 24 VAL N . 52338 1 55 . 1 . 1 25 25 GLY C C 13 170.437 0.107 . 1 . . . . . 25 GLY C . 52338 1 56 . 1 . 1 25 25 GLY CA C 13 44.736 0.100 . 1 . . . . . 25 GLY CA . 52338 1 57 . 1 . 1 25 25 GLY N N 15 111.003 0.000 . 1 . . . . . 25 GLY N . 52338 1 58 . 1 . 1 26 26 SER C C 13 172.618 0.121 . 1 . . . . . 26 SER C . 52338 1 59 . 1 . 1 26 26 SER CA C 13 54.232 0.084 . 1 . . . . . 26 SER CA . 52338 1 60 . 1 . 1 26 26 SER CB C 13 64.103 0.068 . 1 . . . . . 26 SER CB . 52338 1 61 . 1 . 1 26 26 SER N N 15 108.264 0.000 . 1 . . . . . 26 SER N . 52338 1 62 . 1 . 1 27 27 ASN C C 13 172.661 0.113 . 1 . . . . . 27 ASN C . 52338 1 63 . 1 . 1 27 27 ASN CA C 13 51.293 0.098 . 1 . . . . . 27 ASN CA . 52338 1 64 . 1 . 1 27 27 ASN CB C 13 37.276 0.085 . 1 . . . . . 27 ASN CB . 52338 1 65 . 1 . 1 27 27 ASN CG C 13 174.977 0.076 . 1 . . . . . 27 ASN CG . 52338 1 66 . 1 . 1 27 27 ASN N N 15 113.620 0.000 . 1 . . . . . 27 ASN N . 52338 1 67 . 1 . 1 28 28 LYS C C 13 173.417 0.081 . 1 . . . . . 28 LYS C . 52338 1 68 . 1 . 1 28 28 LYS CA C 13 54.357 0.093 . 1 . . . . . 28 LYS CA . 52338 1 69 . 1 . 1 28 28 LYS CB C 13 28.607 0.069 . 1 . . . . . 28 LYS CB . 52338 1 70 . 1 . 1 28 28 LYS CG C 13 24.672 0.078 . 1 . . . . . 28 LYS CG . 52338 1 71 . 1 . 1 28 28 LYS CE C 13 40.871 0.114 . 1 . . . . . 28 LYS CE . 52338 1 72 . 1 . 1 28 28 LYS N N 15 124.610 0.000 . 1 . . . . . 28 LYS N . 52338 1 73 . 1 . 1 29 29 GLY C C 13 171.672 0.100 . 1 . . . . . 29 GLY C . 52338 1 74 . 1 . 1 29 29 GLY CA C 13 47.222 0.102 . 1 . . . . . 29 GLY CA . 52338 1 75 . 1 . 1 29 29 GLY N N 15 114.000 0.000 . 1 . . . . . 29 GLY N . 52338 1 76 . 1 . 1 30 30 ALA C C 13 173.612 0.113 . 1 . . . . . 30 ALA C . 52338 1 77 . 1 . 1 30 30 ALA CA C 13 48.584 0.111 . 1 . . . . . 30 ALA CA . 52338 1 78 . 1 . 1 30 30 ALA CB C 13 21.065 0.089 . 1 . . . . . 30 ALA CB . 52338 1 79 . 1 . 1 30 30 ALA N N 15 119.124 0.000 . 1 . . . . . 30 ALA N . 52338 1 80 . 1 . 1 31 31 ILE C C 13 172.793 0.092 . 1 . . . . . 31 ILE C . 52338 1 81 . 1 . 1 31 31 ILE CA C 13 59.480 0.093 . 1 . . . . . 31 ILE CA . 52338 1 82 . 1 . 1 31 31 ILE CB C 13 38.454 0.126 . 1 . . . . . 31 ILE CB . 52338 1 83 . 1 . 1 31 31 ILE CG1 C 13 26.709 0.102 . 1 . . . . . 31 ILE CG1 . 52338 1 84 . 1 . 1 31 31 ILE CG2 C 13 17.943 0.088 . 1 . . . . . 31 ILE CG2 . 52338 1 85 . 1 . 1 31 31 ILE CD1 C 13 12.453 0.099 . 1 . . . . . 31 ILE CD1 . 52338 1 86 . 1 . 1 31 31 ILE N N 15 123.533 0.000 . 1 . . . . . 31 ILE N . 52338 1 87 . 1 . 1 32 32 ILE C C 13 174.749 0.092 . 1 . . . . . 32 ILE C . 52338 1 88 . 1 . 1 32 32 ILE CA C 13 56.557 0.108 . 1 . . . . . 32 ILE CA . 52338 1 89 . 1 . 1 32 32 ILE CB C 13 40.991 0.080 . 1 . . . . . 32 ILE CB . 52338 1 90 . 1 . 1 32 32 ILE CG1 C 13 25.691 0.094 . 1 . . . . . 32 ILE CG1 . 52338 1 91 . 1 . 1 32 32 ILE CG2 C 13 16.119 0.099 . 1 . . . . . 32 ILE CG2 . 52338 1 92 . 1 . 1 32 32 ILE CD1 C 13 12.453 0.096 . 1 . . . . . 32 ILE CD1 . 52338 1 93 . 1 . 1 32 32 ILE N N 15 125.070 0.000 . 1 . . . . . 32 ILE N . 52338 1 94 . 1 . 1 33 33 GLY C C 13 170.534 0.096 . 1 . . . . . 33 GLY C . 52338 1 95 . 1 . 1 33 33 GLY CA C 13 47.549 0.083 . 1 . . . . . 33 GLY CA . 52338 1 96 . 1 . 1 33 33 GLY N N 15 114.220 0.000 . 1 . . . . . 33 GLY N . 52338 1 97 . 1 . 1 34 34 LEU C C 13 171.736 0.057 . 1 . . . . . 34 LEU C . 52338 1 98 . 1 . 1 34 34 LEU CA C 13 52.258 0.092 . 1 . . . . . 34 LEU CA . 52338 1 99 . 1 . 1 34 34 LEU CB C 13 44.235 0.085 . 1 . . . . . 34 LEU CB . 52338 1 100 . 1 . 1 34 34 LEU CG C 13 27.032 0.102 . 1 . . . . . 34 LEU CG . 52338 1 101 . 1 . 1 34 34 LEU CD1 C 13 23.923 0.088 . 1 . . . . . 34 LEU CD1 . 52338 1 102 . 1 . 1 34 34 LEU N N 15 122.705 0.000 . 1 . . . . . 34 LEU N . 52338 1 103 . 1 . 1 35 35 MET C C 13 172.205 0.085 . 1 . . . . . 35 MET C . 52338 1 104 . 1 . 1 35 35 MET CA C 13 52.645 0.087 . 1 . . . . . 35 MET CA . 52338 1 105 . 1 . 1 35 35 MET CB C 13 37.258 0.084 . 1 . . . . . 35 MET CB . 52338 1 106 . 1 . 1 35 35 MET CG C 13 29.225 0.103 . 1 . . . . . 35 MET CG . 52338 1 107 . 1 . 1 35 35 MET N N 15 124.346 0.000 . 1 . . . . . 35 MET N . 52338 1 108 . 1 . 1 36 36 VAL C C 13 174.264 0.051 . 1 . . . . . 36 VAL C . 52338 1 109 . 1 . 1 36 36 VAL CA C 13 57.733 0.112 . 1 . . . . . 36 VAL CA . 52338 1 110 . 1 . 1 36 36 VAL CB C 13 33.506 0.083 . 1 . . . . . 36 VAL CB . 52338 1 111 . 1 . 1 36 36 VAL CG1 C 13 18.155 0.096 . 1 . . . . . 36 VAL CG1 . 52338 1 112 . 1 . 1 36 36 VAL N N 15 121.062 0.000 . 1 . . . . . 36 VAL N . 52338 1 113 . 1 . 1 37 37 GLY C C 13 171.077 0.093 . 1 . . . . . 37 GLY C . 52338 1 114 . 1 . 1 37 37 GLY CA C 13 46.824 0.090 . 1 . . . . . 37 GLY CA . 52338 1 115 . 1 . 1 37 37 GLY N N 15 113.461 0.000 . 1 . . . . . 37 GLY N . 52338 1 116 . 1 . 1 38 38 GLY C C 13 169.873 0.062 . 1 . . . . . 38 GLY C . 52338 1 117 . 1 . 1 38 38 GLY CA C 13 42.559 0.090 . 1 . . . . . 38 GLY CA . 52338 1 118 . 1 . 1 38 38 GLY N N 15 106.222 0.000 . 1 . . . . . 38 GLY N . 52338 1 119 . 1 . 1 39 39 VAL C C 13 172.812 0.107 . 1 . . . . . 39 VAL C . 52338 1 120 . 1 . 1 39 39 VAL CA C 13 59.217 0.070 . 1 . . . . . 39 VAL CA . 52338 1 121 . 1 . 1 39 39 VAL CB C 13 33.164 0.062 . 1 . . . . . 39 VAL CB . 52338 1 122 . 1 . 1 39 39 VAL CG1 C 13 20.115 0.105 . 1 . . . . . 39 VAL CG1 . 52338 1 123 . 1 . 1 39 39 VAL N N 15 125.200 0.000 . 1 . . . . . 39 VAL N . 52338 1 124 . 1 . 1 40 40 VAL C C 13 180.034 0.058 . 1 . . . . . 40 VAL C . 52338 1 125 . 1 . 1 40 40 VAL CA C 13 59.735 0.090 . 1 . . . . . 40 VAL CA . 52338 1 126 . 1 . 1 40 40 VAL CB C 13 32.931 0.096 . 1 . . . . . 40 VAL CB . 52338 1 127 . 1 . 1 40 40 VAL CG1 C 13 21.956 0.084 . 2 . . . . . 40 VAL CG1 . 52338 1 128 . 1 . 1 40 40 VAL CG2 C 13 19.285 0.093 . 2 . . . . . 40 VAL CG2 . 52338 1 129 . 1 . 1 40 40 VAL N N 15 126.620 0.000 . 1 . . . . . 40 VAL N . 52338 1 stop_ save_