data_34763 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34763 _Entry.Title ; Molecular structure of Cu(II)-bound amyloid-beta monomer implicated in inhibition of peptide self-assembly in Alzheimer's disease ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-10-06 _Entry.Accession_date 2022-10-06 _Entry.Last_release_date 2023-01-26 _Entry.Original_release_date 2023-01-26 _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 NMR' _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 A. Abelein A. . . . 34763 2 S. Ciofi-Baffoni S. . . . 34763 3 C. Morman C. . . . 34763 4 R. Kumar R. . . . 34763 5 A. Giachetti A. . . . 34763 6 M. Piccioli M. . . . 34763 7 H. Biverstal H. . . . 34763 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID "Alzheimer's disease" . 34763 'Amyloid-beta peptide' . 34763 'METAL BINDING PROTEIN' . 34763 'aggregation kinetics' . 34763 'copper ion' . 34763 'paramagnetic NMR' . 34763 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34763 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 90 34763 '15N chemical shifts' 38 34763 '1H chemical shifts' 33 34763 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 . . 2023-01-27 . original BMRB . 34763 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8B9R 'BMRB Entry Tracking System' 34763 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34763 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36465548 _Citation.DOI 10.1021/jacsau.2c00438 _Citation.Full_citation . _Citation.Title ; Molecular Structure of Cu(II)-Bound Amyloid-beta Monomer Implicated in Inhibition of Peptide Self-Assembly in Alzheimer's Disease. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'JACS Au.' _Citation.Journal_name_full . _Citation.Journal_volume 2 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2691-3704 _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 2571 _Citation.Page_last 2584 _Citation.Year 2022 _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 A. Abelein A. . . . 34763 1 2 S. Ciofi-Baffoni S. . . . 34763 1 3 C. Morman C. . . . 34763 1 4 R. Kumar R. . . . 34763 1 5 A. Giachetti A. . . . 34763 1 6 M. Piccioli M. . . . 34763 1 7 H. Biverstal H. . . . 34763 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34763 _Assembly.ID 1 _Assembly.Name 'Amyloid-beta A4 protein' _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 unit_1 1 $entity_1 A A yes . . . . . . 34763 1 2 unit_2 2 $entity_CU B A no . . . . . . 34763 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34763 _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 A _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _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 man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4335.852 _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 . 34763 1 2 . ALA . 34763 1 3 . GLU . 34763 1 4 . PHE . 34763 1 5 . ARG . 34763 1 6 . HIS . 34763 1 7 . ASP . 34763 1 8 . SER . 34763 1 9 . GLY . 34763 1 10 . TYR . 34763 1 11 . GLU . 34763 1 12 . VAL . 34763 1 13 . HIS . 34763 1 14 . HIS . 34763 1 15 . GLN . 34763 1 16 . LYS . 34763 1 17 . LEU . 34763 1 18 . VAL . 34763 1 19 . PHE . 34763 1 20 . PHE . 34763 1 21 . ALA . 34763 1 22 . GLU . 34763 1 23 . ASP . 34763 1 24 . VAL . 34763 1 25 . GLY . 34763 1 26 . SER . 34763 1 27 . ASN . 34763 1 28 . LYS . 34763 1 29 . GLY . 34763 1 30 . ALA . 34763 1 31 . ILE . 34763 1 32 . ILE . 34763 1 33 . GLY . 34763 1 34 . LEU . 34763 1 35 . MET . 34763 1 36 . VAL . 34763 1 37 . GLY . 34763 1 38 . GLY . 34763 1 39 . VAL . 34763 1 40 . VAL . 34763 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 34763 1 . ALA 2 2 34763 1 . GLU 3 3 34763 1 . PHE 4 4 34763 1 . ARG 5 5 34763 1 . HIS 6 6 34763 1 . ASP 7 7 34763 1 . SER 8 8 34763 1 . GLY 9 9 34763 1 . TYR 10 10 34763 1 . GLU 11 11 34763 1 . VAL 12 12 34763 1 . HIS 13 13 34763 1 . HIS 14 14 34763 1 . GLN 15 15 34763 1 . LYS 16 16 34763 1 . LEU 17 17 34763 1 . VAL 18 18 34763 1 . PHE 19 19 34763 1 . PHE 20 20 34763 1 . ALA 21 21 34763 1 . GLU 22 22 34763 1 . ASP 23 23 34763 1 . VAL 24 24 34763 1 . GLY 25 25 34763 1 . SER 26 26 34763 1 . ASN 27 27 34763 1 . LYS 28 28 34763 1 . GLY 29 29 34763 1 . ALA 30 30 34763 1 . ILE 31 31 34763 1 . ILE 32 32 34763 1 . GLY 33 33 34763 1 . LEU 34 34 34763 1 . MET 35 35 34763 1 . VAL 36 36 34763 1 . GLY 37 37 34763 1 . GLY 38 38 34763 1 . VAL 39 39 34763 1 . VAL 40 40 34763 1 stop_ save_ save_entity_CU _Entity.Sf_category entity _Entity.Sf_framecode entity_CU _Entity.Entry_ID 34763 _Entity.ID 2 _Entity.BMRB_code CU _Entity.Name entity_CU _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CU _Entity.Nonpolymer_comp_label $chem_comp_CU _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 63.546 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'COPPER (II) ION' BMRB 34763 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'COPPER (II) ION' BMRB 34763 2 CU 'Three letter code' 34763 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CU $chem_comp_CU 34763 2 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 34763 _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 . . . . . . . . . . . . . 34763 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 34763 _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' . . 562 Escherichia coli . . . . . . . . . . 34763 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CU _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CU _Chem_comp.Entry_ID 34763 _Chem_comp.ID CU _Chem_comp.Provenance PDB _Chem_comp.Name 'COPPER (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CU _Chem_comp.PDB_code CU _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CU _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Cu/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cu _Chem_comp.Formula_weight 63.546 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Cu/q+2 InChI InChI 1.03 34763 CU JPVYNHNXODAKFH-UHFFFAOYSA-N InChIKey InChI 1.03 34763 CU [Cu++] SMILES CACTVS 3.341 34763 CU [Cu++] SMILES_CANONICAL CACTVS 3.341 34763 CU [Cu+2] SMILES ACDLabs 10.04 34763 CU [Cu+2] SMILES 'OpenEye OEToolkits' 1.5.0 34763 CU [Cu+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34763 CU stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'copper(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34763 CU copper(2+) 'SYSTEMATIC NAME' ACDLabs 10.04 34763 CU stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CU CU CU CU . CU . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34763 CU stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34763 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '10 mM no HEPES, 10 % D2 D2O, 100 uM no copper, 75 uM [U-100% 13C; U-100% 15N] amyloid beta, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 34763 1 2 D2O D2 . . . . . . 10 . . % . . . . 34763 1 3 copper 'natural abundance' . . . . . . 100 . . uM . . . . 34763 1 4 'amyloid beta' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 75 . . uM . . . . 34763 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 34763 _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' 10 . mM 34763 1 pH 7.2 . pH 34763 1 pressure 1013.25 . mbar 34763 1 temperature 281 . K 34763 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34763 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34763 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34763 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34763 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34763 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34763 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34763 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lee, Tonelli and Markley' . . 34763 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34763 3 'peak picking' . 34763 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 34763 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TCI cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34763 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'TXO cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 34763 _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 NMR_spectrometer_1 Bruker AVANCE . 950 . . . 34763 1 2 NMR_spectrometer_2 Bruker AVANCE . 700 . . . 34763 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 34763 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34763 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34763 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 34763 _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34763 1 H 1 water protons . . . . ppm 0.000 internal direct 1.0 . . . . . 34763 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34763 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 34763 _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 . _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' . . . 34763 1 2 '2D 1H-13C HSQC' . . . 34763 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 ASP C C 13 173.163 0.00 . 1 . . . . A 1 ASP C . 34763 1 2 . 1 . 1 1 1 ASP CA C 13 53.392 0.00 . 1 . . . . A 1 ASP CA . 34763 1 3 . 1 . 1 1 1 ASP CB C 13 40.112 0.00 . 1 . . . . A 1 ASP CB . 34763 1 4 . 1 . 1 1 1 ASP CG C 13 179.031 0.00 . 1 . . . . A 1 ASP CG . 34763 1 5 . 1 . 1 2 2 ALA C C 13 177.306 0.00 . 1 . . . . A 2 ALA C . 34763 1 6 . 1 . 1 2 2 ALA CA C 13 52.221 0.00 . 1 . . . . A 2 ALA CA . 34763 1 7 . 1 . 1 2 2 ALA N N 15 123.921 0.00 . 1 . . . . A 2 ALA N . 34763 1 8 . 1 . 1 3 3 GLU H H 1 8.498 0.00 . 1 . . . . A 3 GLU H . 34763 1 9 . 1 . 1 3 3 GLU N N 15 120.393 0.00 . 1 . . . . A 3 GLU N . 34763 1 10 . 1 . 1 4 4 PHE H H 1 8.362 0.00 . 1 . . . . A 4 PHE H . 34763 1 11 . 1 . 1 4 4 PHE C C 13 175.334 0.00 . 1 . . . . A 4 PHE C . 34763 1 12 . 1 . 1 4 4 PHE CA C 13 57.448 0.00 . 1 . . . . A 4 PHE CA . 34763 1 13 . 1 . 1 4 4 PHE CB C 13 38.806 0.00 . 1 . . . . A 4 PHE CB . 34763 1 14 . 1 . 1 4 4 PHE N N 15 122.039 0.00 . 1 . . . . A 4 PHE N . 34763 1 15 . 1 . 1 5 5 ARG H H 1 7.765 0.00 . 1 . . . . A 5 ARG H . 34763 1 16 . 1 . 1 5 5 ARG C C 13 175.570 0.00 . 1 . . . . A 5 ARG C . 34763 1 17 . 1 . 1 5 5 ARG CA C 13 55.440 0.00 . 1 . . . . A 5 ARG CA . 34763 1 18 . 1 . 1 5 5 ARG CB C 13 30.922 0.00 . 1 . . . . A 5 ARG CB . 34763 1 19 . 1 . 1 5 5 ARG N N 15 123.975 0.00 . 1 . . . . A 5 ARG N . 34763 1 20 . 1 . 1 6 6 HIS C C 13 175.102 0.00 . 1 . . . . A 6 HIS C . 34763 1 21 . 1 . 1 6 6 HIS CA C 13 56.070 0.00 . 1 . . . . A 6 HIS CA . 34763 1 22 . 1 . 1 6 6 HIS CB C 13 29.721 0.00 . 1 . . . . A 6 HIS CB . 34763 1 23 . 1 . 1 7 7 ASP C C 13 176.352 0.00 . 1 . . . . A 7 ASP C . 34763 1 24 . 1 . 1 7 7 ASP CA C 13 54.050 0.00 . 1 . . . . A 7 ASP CA . 34763 1 25 . 1 . 1 7 7 ASP CB C 13 40.706 0.00 . 1 . . . . A 7 ASP CB . 34763 1 26 . 1 . 1 7 7 ASP N N 15 121.862 0.00 . 1 . . . . A 7 ASP N . 34763 1 27 . 1 . 1 8 8 SER H H 1 8.458 0.00 . 1 . . . . A 8 SER H . 34763 1 28 . 1 . 1 8 8 SER C C 13 175.161 0.00 . 1 . . . . A 8 SER C . 34763 1 29 . 1 . 1 8 8 SER CA C 13 58.831 0.00 . 1 . . . . A 8 SER CA . 34763 1 30 . 1 . 1 8 8 SER CB C 13 63.402 0.00 . 1 . . . . A 8 SER CB . 34763 1 31 . 1 . 1 8 8 SER N N 15 116.724 0.00 . 1 . . . . A 8 SER N . 34763 1 32 . 1 . 1 9 9 GLY H H 1 8.575 0.00 . 1 . . . . A 9 GLY H . 34763 1 33 . 1 . 1 9 9 GLY C C 13 174.037 0.00 . 1 . . . . A 9 GLY C . 34763 1 34 . 1 . 1 9 9 GLY CA C 13 45.157 0.00 . 1 . . . . A 9 GLY CA . 34763 1 35 . 1 . 1 9 9 GLY N N 15 111.028 0.00 . 1 . . . . A 9 GLY N . 34763 1 36 . 1 . 1 10 10 TYR H H 1 7.988 0.00 . 1 . . . . A 10 TYR H . 34763 1 37 . 1 . 1 10 10 TYR C C 13 175.783 0.00 . 1 . . . . A 10 TYR C . 34763 1 38 . 1 . 1 10 10 TYR CA C 13 57.899 0.00 . 1 . . . . A 10 TYR CA . 34763 1 39 . 1 . 1 10 10 TYR CB C 13 38.598 0.00 . 1 . . . . A 10 TYR CB . 34763 1 40 . 1 . 1 10 10 TYR CD1 C 13 133.113 0.00 . 1 . . . . A 10 TYR CD1 . 34763 1 41 . 1 . 1 10 10 TYR CE2 C 13 118.136 0.00 . 1 . . . . A 10 TYR CE2 . 34763 1 42 . 1 . 1 10 10 TYR N N 15 120.335 0.00 . 1 . . . . A 10 TYR N . 34763 1 43 . 1 . 1 11 11 GLU H H 1 8.423 0.00 . 1 . . . . A 11 GLU H . 34763 1 44 . 1 . 1 11 11 GLU C C 13 176.207 0.00 . 1 . . . . A 11 GLU C . 34763 1 45 . 1 . 1 11 11 GLU N N 15 122.749 0.00 . 1 . . . . A 11 GLU N . 34763 1 46 . 1 . 1 12 12 VAL H H 1 8.119 0.00 . 1 . . . . A 12 VAL H . 34763 1 47 . 1 . 1 12 12 VAL C C 13 176.018 0.00 . 1 . . . . A 12 VAL C . 34763 1 48 . 1 . 1 12 12 VAL CA C 13 62.756 0.00 . 1 . . . . A 12 VAL CA . 34763 1 49 . 1 . 1 12 12 VAL N N 15 121.381 0.00 . 1 . . . . A 12 VAL N . 34763 1 50 . 1 . 1 14 14 HIS C C 13 175.196 0.00 . 1 . . . . A 14 HIS C . 34763 1 51 . 1 . 1 14 14 HIS CA C 13 56.255 0.00 . 1 . . . . A 14 HIS CA . 34763 1 52 . 1 . 1 15 15 GLN H H 1 8.437 0.00 . 1 . . . . A 15 GLN H . 34763 1 53 . 1 . 1 15 15 GLN C C 13 175.691 0.00 . 1 . . . . A 15 GLN C . 34763 1 54 . 1 . 1 15 15 GLN CA C 13 55.570 0.00 . 1 . . . . A 15 GLN CA . 34763 1 55 . 1 . 1 15 15 GLN CB C 13 29.089 0.00 . 1 . . . . A 15 GLN CB . 34763 1 56 . 1 . 1 15 15 GLN CG C 13 33.478 0.00 . 1 . . . . A 15 GLN CG . 34763 1 57 . 1 . 1 15 15 GLN CD C 13 180.401 0.00 . 1 . . . . A 15 GLN CD . 34763 1 58 . 1 . 1 15 15 GLN N N 15 121.549 0.00 . 1 . . . . A 15 GLN N . 34763 1 59 . 1 . 1 15 15 GLN NE2 N 15 112.896 0.00 . 1 . . . . A 15 GLN NE2 . 34763 1 60 . 1 . 1 16 16 LYS H H 1 8.436 0.00 . 1 . . . . A 16 LYS H . 34763 1 61 . 1 . 1 16 16 LYS C C 13 176.188 0.00 . 1 . . . . A 16 LYS C . 34763 1 62 . 1 . 1 16 16 LYS N N 15 123.155 0.00 . 1 . . . . A 16 LYS N . 34763 1 63 . 1 . 1 17 17 LEU H H 1 8.305 0.00 . 1 . . . . A 17 LEU H . 34763 1 64 . 1 . 1 17 17 LEU C C 13 176.769 0.00 . 1 . . . . A 17 LEU C . 34763 1 65 . 1 . 1 17 17 LEU CA C 13 54.875 0.00 . 1 . . . . A 17 LEU CA . 34763 1 66 . 1 . 1 17 17 LEU CB C 13 42.141 0.00 . 1 . . . . A 17 LEU CB . 34763 1 67 . 1 . 1 17 17 LEU N N 15 124.310 0.00 . 1 . . . . A 17 LEU N . 34763 1 68 . 1 . 1 18 18 VAL H H 1 8.043 0.00 . 1 . . . . A 18 VAL H . 34763 1 69 . 1 . 1 18 18 VAL C C 13 175.126 0.00 . 1 . . . . A 18 VAL C . 34763 1 70 . 1 . 1 18 18 VAL CA C 13 61.677 0.00 . 1 . . . . A 18 VAL CA . 34763 1 71 . 1 . 1 18 18 VAL CB C 13 32.960 0.00 . 1 . . . . A 18 VAL CB . 34763 1 72 . 1 . 1 18 18 VAL N N 15 121.697 0.00 . 1 . . . . A 18 VAL N . 34763 1 73 . 1 . 1 19 19 PHE H H 1 8.307 0.00 . 1 . . . . A 19 PHE H . 34763 1 74 . 1 . 1 19 19 PHE C C 13 174.818 0.00 . 1 . . . . A 19 PHE C . 34763 1 75 . 1 . 1 19 19 PHE N N 15 124.543 0.00 . 1 . . . . A 19 PHE N . 34763 1 76 . 1 . 1 20 20 PHE H H 1 8.273 0.00 . 1 . . . . A 20 PHE H . 34763 1 77 . 1 . 1 20 20 PHE C C 13 174.790 0.00 . 1 . . . . A 20 PHE C . 34763 1 78 . 1 . 1 20 20 PHE N N 15 123.235 0.00 . 1 . . . . A 20 PHE N . 34763 1 79 . 1 . 1 21 21 ALA H H 1 8.291 0.00 . 1 . . . . A 21 ALA H . 34763 1 80 . 1 . 1 21 21 ALA N N 15 126.399 0.00 . 1 . . . . A 21 ALA N . 34763 1 81 . 1 . 1 22 22 GLU H H 1 8.409 0.00 . 1 . . . . A 22 GLU H . 34763 1 82 . 1 . 1 22 22 GLU N N 15 120.150 0.00 . 1 . . . . A 22 GLU N . 34763 1 83 . 1 . 1 23 23 ASP H H 1 8.473 0.00 . 1 . . . . A 23 ASP H . 34763 1 84 . 1 . 1 23 23 ASP C C 13 176.639 0.00 . 1 . . . . A 23 ASP C . 34763 1 85 . 1 . 1 23 23 ASP CA C 13 53.931 0.00 . 1 . . . . A 23 ASP CA . 34763 1 86 . 1 . 1 23 23 ASP CB C 13 40.758 0.00 . 1 . . . . A 23 ASP CB . 34763 1 87 . 1 . 1 23 23 ASP N N 15 121.981 0.00 . 1 . . . . A 23 ASP N . 34763 1 88 . 1 . 1 24 24 VAL H H 1 8.209 0.00 . 1 . . . . A 24 VAL H . 34763 1 89 . 1 . 1 24 24 VAL C C 13 177.133 0.00 . 1 . . . . A 24 VAL C . 34763 1 90 . 1 . 1 24 24 VAL CA C 13 62.607 0.00 . 1 . . . . A 24 VAL CA . 34763 1 91 . 1 . 1 24 24 VAL CB C 13 32.250 0.00 . 1 . . . . A 24 VAL CB . 34763 1 92 . 1 . 1 24 24 VAL N N 15 120.925 0.00 . 1 . . . . A 24 VAL N . 34763 1 93 . 1 . 1 25 25 GLY H H 1 8.598 0.00 . 1 . . . . A 25 GLY H . 34763 1 94 . 1 . 1 25 25 GLY C C 13 174.566 0.00 . 1 . . . . A 25 GLY C . 34763 1 95 . 1 . 1 25 25 GLY N N 15 112.029 0.00 . 1 . . . . A 25 GLY N . 34763 1 96 . 1 . 1 26 26 SER H H 1 8.186 0.00 . 1 . . . . A 26 SER H . 34763 1 97 . 1 . 1 26 26 SER C C 13 174.522 0.00 . 1 . . . . A 26 SER C . 34763 1 98 . 1 . 1 26 26 SER CA C 13 58.320 0.00 . 1 . . . . A 26 SER CA . 34763 1 99 . 1 . 1 26 26 SER CB C 13 63.489 0.00 . 1 . . . . A 26 SER CB . 34763 1 100 . 1 . 1 26 26 SER N N 15 115.680 0.00 . 1 . . . . A 26 SER N . 34763 1 101 . 1 . 1 27 27 ASN H H 1 8.524 0.00 . 1 . . . . A 27 ASN H . 34763 1 102 . 1 . 1 27 27 ASN C C 13 175.496 0.00 . 1 . . . . A 27 ASN C . 34763 1 103 . 1 . 1 27 27 ASN CA C 13 53.053 0.00 . 1 . . . . A 27 ASN CA . 34763 1 104 . 1 . 1 27 27 ASN CB C 13 38.300 0.00 . 1 . . . . A 27 ASN CB . 34763 1 105 . 1 . 1 27 27 ASN CG C 13 177.328 0.00 . 1 . . . . A 27 ASN CG . 34763 1 106 . 1 . 1 27 27 ASN N N 15 120.714 0.00 . 1 . . . . A 27 ASN N . 34763 1 107 . 1 . 1 27 27 ASN ND2 N 15 113.294 0.00 . 1 . . . . A 27 ASN ND2 . 34763 1 108 . 1 . 1 28 28 LYS C C 13 177.216 0.00 . 1 . . . . A 28 LYS C . 34763 1 109 . 1 . 1 28 28 LYS CA C 13 56.557 0.00 . 1 . . . . A 28 LYS CA . 34763 1 110 . 1 . 1 28 28 LYS N N 15 121.937 0.00 . 1 . . . . A 28 LYS N . 34763 1 111 . 1 . 1 29 29 GLY H H 1 8.462 0.00 . 1 . . . . A 29 GLY H . 34763 1 112 . 1 . 1 29 29 GLY C C 13 173.778 0.00 . 1 . . . . A 29 GLY C . 34763 1 113 . 1 . 1 29 29 GLY N N 15 109.674 0.00 . 1 . . . . A 29 GLY N . 34763 1 114 . 1 . 1 30 30 ALA H H 1 8.077 0.00 . 1 . . . . A 30 ALA H . 34763 1 115 . 1 . 1 30 30 ALA C C 13 177.678 0.00 . 1 . . . . A 30 ALA C . 34763 1 116 . 1 . 1 30 30 ALA CA C 13 52.218 0.00 . 1 . . . . A 30 ALA CA . 34763 1 117 . 1 . 1 30 30 ALA CB C 13 19.118 0.00 . 1 . . . . A 30 ALA CB . 34763 1 118 . 1 . 1 30 30 ALA N N 15 123.802 0.00 . 1 . . . . A 30 ALA N . 34763 1 119 . 1 . 1 31 31 ILE H H 1 8.230 0.00 . 1 . . . . A 31 ILE H . 34763 1 120 . 1 . 1 31 31 ILE C C 13 176.494 0.00 . 1 . . . . A 31 ILE C . 34763 1 121 . 1 . 1 31 31 ILE CA C 13 60.852 0.00 . 1 . . . . A 31 ILE CA . 34763 1 122 . 1 . 1 31 31 ILE CB C 13 38.213 0.00 . 1 . . . . A 31 ILE CB . 34763 1 123 . 1 . 1 31 31 ILE N N 15 120.958 0.00 . 1 . . . . A 31 ILE N . 34763 1 124 . 1 . 1 32 32 ILE H H 1 8.335 0.00 . 1 . . . . A 32 ILE H . 34763 1 125 . 1 . 1 32 32 ILE C C 13 176.636 0.00 . 1 . . . . A 32 ILE C . 34763 1 126 . 1 . 1 32 32 ILE CA C 13 60.936 0.00 . 1 . . . . A 32 ILE CA . 34763 1 127 . 1 . 1 32 32 ILE CB C 13 38.349 0.00 . 1 . . . . A 32 ILE CB . 34763 1 128 . 1 . 1 32 32 ILE N N 15 126.436 0.00 . 1 . . . . A 32 ILE N . 34763 1 129 . 1 . 1 33 33 GLY H H 1 8.519 0.00 . 1 . . . . A 33 GLY H . 34763 1 130 . 1 . 1 33 33 GLY C C 13 173.734 0.00 . 1 . . . . A 33 GLY C . 34763 1 131 . 1 . 1 33 33 GLY N N 15 113.231 0.00 . 1 . . . . A 33 GLY N . 34763 1 132 . 1 . 1 34 34 LEU H H 1 8.101 0.00 . 1 . . . . A 34 LEU H . 34763 1 133 . 1 . 1 34 34 LEU C C 13 177.346 0.00 . 1 . . . . A 34 LEU C . 34763 1 134 . 1 . 1 34 34 LEU CA C 13 54.898 0.00 . 1 . . . . A 34 LEU CA . 34763 1 135 . 1 . 1 34 34 LEU CB C 13 42.354 0.00 . 1 . . . . A 34 LEU CB . 34763 1 136 . 1 . 1 34 34 LEU N N 15 121.880 0.00 . 1 . . . . A 34 LEU N . 34763 1 137 . 1 . 1 35 35 MET H H 1 8.498 0.00 . 1 . . . . A 35 MET H . 34763 1 138 . 1 . 1 35 35 MET C C 13 176.172 0.00 . 1 . . . . A 35 MET C . 34763 1 139 . 1 . 1 35 35 MET CA C 13 55.054 0.00 . 1 . . . . A 35 MET CA . 34763 1 140 . 1 . 1 35 35 MET N N 15 122.237 0.00 . 1 . . . . A 35 MET N . 34763 1 141 . 1 . 1 36 36 VAL H H 1 8.296 0.00 . 1 . . . . A 36 VAL H . 34763 1 142 . 1 . 1 36 36 VAL C C 13 176.711 0.00 . 1 . . . . A 36 VAL C . 34763 1 143 . 1 . 1 36 36 VAL CA C 13 62.313 0.00 . 1 . . . . A 36 VAL CA . 34763 1 144 . 1 . 1 36 36 VAL CB C 13 32.555 0.00 . 1 . . . . A 36 VAL CB . 34763 1 145 . 1 . 1 36 36 VAL N N 15 122.322 0.00 . 1 . . . . A 36 VAL N . 34763 1 146 . 1 . 1 37 37 GLY H H 1 8.648 0.00 . 1 . . . . A 37 GLY H . 34763 1 147 . 1 . 1 37 37 GLY C C 13 174.493 0.00 . 1 . . . . A 37 GLY C . 34763 1 148 . 1 . 1 37 37 GLY N N 15 113.307 0.00 . 1 . . . . A 37 GLY N . 34763 1 149 . 1 . 1 38 38 GLY H H 1 8.306 0.00 . 1 . . . . A 38 GLY H . 34763 1 150 . 1 . 1 38 38 GLY C C 13 173.756 0.00 . 1 . . . . A 38 GLY C . 34763 1 151 . 1 . 1 38 38 GLY N N 15 108.890 0.00 . 1 . . . . A 38 GLY N . 34763 1 152 . 1 . 1 39 39 VAL H H 1 8.127 0.00 . 1 . . . . A 39 VAL H . 34763 1 153 . 1 . 1 39 39 VAL C C 13 175.571 0.00 . 1 . . . . A 39 VAL C . 34763 1 154 . 1 . 1 39 39 VAL CA C 13 62.268 0.00 . 1 . . . . A 39 VAL CA . 34763 1 155 . 1 . 1 39 39 VAL CB C 13 32.660 0.00 . 1 . . . . A 39 VAL CB . 34763 1 156 . 1 . 1 39 39 VAL N N 15 120.099 0.00 . 1 . . . . A 39 VAL N . 34763 1 157 . 1 . 1 40 40 VAL H H 1 7.866 0.00 . 1 . . . . A 40 VAL H . 34763 1 158 . 1 . 1 40 40 VAL C C 13 181.032 0.00 . 1 . . . . A 40 VAL C . 34763 1 159 . 1 . 1 40 40 VAL CA C 13 63.541 0.00 . 1 . . . . A 40 VAL CA . 34763 1 160 . 1 . 1 40 40 VAL CB C 13 33.014 0.00 . 1 . . . . A 40 VAL CB . 34763 1 161 . 1 . 1 40 40 VAL N N 15 128.563 0.00 . 1 . . . . A 40 VAL N . 34763 1 stop_ save_