data_30596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30596 _Entry.Title ; S8 phosphorylated beta amyloid 40 fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-22 _Entry.Accession_date 2019-03-22 _Entry.Last_release_date 2019-05-20 _Entry.Original_release_date 2019-05-20 _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 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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLID-STATE NMR' 'SOLID-STATE NMR' 30596 stop_ 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 W. Qiang W. . . . 30596 2 Z. Hu Z. W. . . 30596 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'amyloid fibrils' . 30596 'beta amyloid' . 30596 phosphorylation . 30596 'post-translational modification' . 30596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 123 30596 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 . . 2022-07-14 2019-03-22 update BMRB 'update entry citation' 30596 1 . . 2019-05-31 2019-03-22 original author 'original release' 30596 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OC9 . 30596 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30596 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31097588 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular structure of an N-terminal phosphorylated beta-amyloid fibril ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 116 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1091-6490 _Citation.Journal_CSD 0353 _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 11253 _Citation.Page_last 11258 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Z. Hu Z. W. . . 30596 1 2 L. Vugmeyster L. . . . 30596 1 3 D. Au D. F. . . 30596 1 4 D. Ostrovsky D. . . . 30596 1 5 Y. Sun Y. . . . 30596 1 6 W. Qiang W. . . . 30596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30596 _Assembly.ID 1 _Assembly.Name 'Amyloid-beta precursor 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 'entity_1, 1' 1 $entity_1 A A yes . . . . . . 30596 1 2 'entity_1, 2' 1 $entity_1 B B yes . . . . . . 30596 1 3 'entity_1, 3' 1 $entity_1 C C yes . . . . . . 30596 1 4 'entity_1, 4' 1 $entity_1 D D yes . . . . . . 30596 1 5 'entity_1, 5' 1 $entity_1 E E yes . . . . . . 30596 1 6 'entity_1, 6' 1 $entity_1 F F yes . . . . . . 30596 1 7 'entity_1, 7' 1 $entity_1 G G yes . . . . . . 30596 1 8 'entity_1, 8' 1 $entity_1 H H yes . . . . . . 30596 1 9 'entity_1, 9' 1 $entity_1 I I yes . . . . . . 30596 1 10 'entity_1, 10' 1 $entity_1 J J yes . . . . . . 30596 1 11 'entity_2, 1' 2 $entity_2PO K A no . . . . . . 30596 1 12 'entity_2, 2' 2 $entity_2PO L B no . . . . . . 30596 1 13 'entity_2, 3' 2 $entity_2PO M C no . . . . . . 30596 1 14 'entity_2, 4' 2 $entity_2PO N D no . . . . . . 30596 1 15 'entity_2, 5' 2 $entity_2PO O E no . . . . . . 30596 1 16 'entity_2, 6' 2 $entity_2PO P F no . . . . . . 30596 1 17 'entity_2, 7' 2 $entity_2PO Q G no . . . . . . 30596 1 18 'entity_2, 8' 2 $entity_2PO R H no . . . . . . 30596 1 19 'entity_2, 9' 2 $entity_2PO S I no . . . . . . 30596 1 20 'entity_2, 10' 2 $entity_2PO T J no . . . . . . 30596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30596 _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-J _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 syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 616-655' _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_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ABPP na 30596 1 APP na 30596 1 APPI na 30596 1 'Alzheimer disease amyloid protein' na 30596 1 'Amyloid precursor protein' na 30596 1 'Amyloid-beta A4 protein' na 30596 1 CVAP na 30596 1 'Cerebral vascular amyloid peptide' na 30596 1 PN-II na 30596 1 PreA4 na 30596 1 'Protease nexin-II' na 30596 1 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 . ASP . 30596 1 2 . ALA . 30596 1 3 . GLU . 30596 1 4 . PHE . 30596 1 5 . ARG . 30596 1 6 . HIS . 30596 1 7 . ASP . 30596 1 8 . SER . 30596 1 9 . GLY . 30596 1 10 . TYR . 30596 1 11 . GLU . 30596 1 12 . VAL . 30596 1 13 . HIS . 30596 1 14 . HIS . 30596 1 15 . GLN . 30596 1 16 . LYS . 30596 1 17 . LEU . 30596 1 18 . VAL . 30596 1 19 . PHE . 30596 1 20 . PHE . 30596 1 21 . ALA . 30596 1 22 . GLU . 30596 1 23 . ASP . 30596 1 24 . VAL . 30596 1 25 . GLY . 30596 1 26 . SER . 30596 1 27 . ASN . 30596 1 28 . LYS . 30596 1 29 . GLY . 30596 1 30 . ALA . 30596 1 31 . ILE . 30596 1 32 . ILE . 30596 1 33 . GLY . 30596 1 34 . LEU . 30596 1 35 . MET . 30596 1 36 . VAL . 30596 1 37 . GLY . 30596 1 38 . GLY . 30596 1 39 . VAL . 30596 1 40 . VAL . 30596 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 30596 1 . ALA 2 2 30596 1 . GLU 3 3 30596 1 . PHE 4 4 30596 1 . ARG 5 5 30596 1 . HIS 6 6 30596 1 . ASP 7 7 30596 1 . SER 8 8 30596 1 . GLY 9 9 30596 1 . TYR 10 10 30596 1 . GLU 11 11 30596 1 . VAL 12 12 30596 1 . HIS 13 13 30596 1 . HIS 14 14 30596 1 . GLN 15 15 30596 1 . LYS 16 16 30596 1 . LEU 17 17 30596 1 . VAL 18 18 30596 1 . PHE 19 19 30596 1 . PHE 20 20 30596 1 . ALA 21 21 30596 1 . GLU 22 22 30596 1 . ASP 23 23 30596 1 . VAL 24 24 30596 1 . GLY 25 25 30596 1 . SER 26 26 30596 1 . ASN 27 27 30596 1 . LYS 28 28 30596 1 . GLY 29 29 30596 1 . ALA 30 30 30596 1 . ILE 31 31 30596 1 . ILE 32 32 30596 1 . GLY 33 33 30596 1 . LEU 34 34 30596 1 . MET 35 35 30596 1 . VAL 36 36 30596 1 . GLY 37 37 30596 1 . GLY 38 38 30596 1 . VAL 39 39 30596 1 . VAL 40 40 30596 1 stop_ save_ save_entity_2PO _Entity.Sf_category entity _Entity.Sf_framecode entity_2PO _Entity.Entry_ID 30596 _Entity.ID 2 _Entity.BMRB_code 2PO _Entity.Name entity_2PO _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 2PO _Entity.Nonpolymer_comp_label $chem_comp_2PO _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 79.980 _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 PHOSPHONATE BMRB 30596 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID PHOSPHONATE BMRB 30596 2 2PO 'Three letter code' 30596 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 2PO $chem_comp_2PO 30596 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 30596 _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 . . . . . . . . . . . . . 30596 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 30596 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30596 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_2PO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_2PO _Chem_comp.Entry_ID 30596 _Chem_comp.ID 2PO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHONATE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 2PO _Chem_comp.PDB_code 2PO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 2PO _Chem_comp.Number_atoms_all 5 _Chem_comp.Number_atoms_nh 4 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 _Chem_comp.Mon_nstd_flag . _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 'H O3 P' _Chem_comp.Formula_weight 79.980 _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 'OpenEye/OEToolkits V1.4.2' _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 ABLZXFCXXLZCGV-UHFFFAOYSA-L InChIKey InChI 1.03 30596 2PO InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)/p-2 InChI InChI 1.03 30596 2PO [O-]P(=O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 30596 2PO [O-]P(=O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30596 2PO [O-]P([O-])=O SMILES ACDLabs 10.04 30596 2PO [O-][PH]([O-])=O SMILES CACTVS 3.341 30596 2PO [O-][PH]([O-])=O SMILES_CANONICAL CACTVS 3.341 30596 2PO 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 phosphonate 'SYSTEMATIC NAME' ACDLabs 10.04 30596 2PO 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 P P P P . P . . N 0 . . . 1 no no . . . . 51.657 . -1.921 . 29.926 . -0.972 1.143 0.280 1 . 30596 2PO O1P O1P O1P O1P . O . . N -1 . . . 1 no no . . . . 51.904 . -2.365 . 31.328 . 0.000 0.000 -0.000 2 . 30596 2PO O2P O2P O2P O2P . O . . N -1 . . . 1 no no . . . . 50.731 . -0.785 . 29.665 . -2.066 0.790 1.284 3 . 30596 2PO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 51.092 . -3.210 . 29.178 . -1.489 1.835 -0.979 4 . 30596 2PO HP HP HP HP . H . . N 0 . . . 1 no no . . . . 52.897 . -1.396 . 29.474 . -0.193 2.122 0.931 5 . 30596 2PO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING P O1P no N 1 . 30596 2PO 2 . SING P O2P no N 2 . 30596 2PO 3 . DOUB P O3P no N 3 . 30596 2PO 4 . SING P HP no N 4 . 30596 2PO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30596 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details ; 50 uM E3, G9, V18, F20, D23, S26, K28 beta amyloid peptide, 50 uM A2, F4, D7, Y10, V24, G25 beta amyloid peptide, 50 uM Q15, F19, A21, I31, L34, V36, G37 beta amyloid peptide, 50 uM V12, E22, G29, A30, M35 beta amyloid peptide, 50 uM E11, L17, N27, I32, G33, G38, V39 beta amyloid peptide, 50 uM F19, L34 beta amyloid peptide, 50 uM E3, F4, V24, G25, S26 beta amyloid peptide, 50 uM V12, F20, E22 beta amyloid peptide, 50 uM I31, G33, V39 beta amyloid peptide. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 'beta amyloid peptide' 'E3, G9, V18, F20, D23, S26, K28' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 2 'beta amyloid peptide' 'A2, F4, D7, Y10, V24, G25' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 3 'beta amyloid peptide' 'Q15, F19, A21, I31, L34, V36, G37' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 4 'beta amyloid peptide' 'V12, E22, G29, A30, M35' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 5 'beta amyloid peptide' 'E11, L17, N27, I32, G33, G38, V39' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 6 'beta amyloid peptide' 'F19, L34' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 7 'beta amyloid peptide' 'E3, F4, V24, G25, S26' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 8 'beta amyloid peptide' 'V12, F20, E22' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 9 'beta amyloid peptide' 'I31, G33, V39' . . 1 $entity_1 . . 50 . . uM . . . . 30596 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30596 _Sample.ID 2 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details ; 50 uM L17, 2H-CD3 beta amyloid peptide, 50 uM F19, 2H-ring-D5 beta amyloid peptide, 50 uM L34, 2H-CD3 beta amyloid peptide, 50 uM M35, 2H-CD3 beta amyloid peptide, 50 uM V36, 2H-CD3 beta amyloid peptide. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 'beta amyloid peptide' 'L17, 2H-CD3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 2 2 'beta amyloid peptide' 'F19, 2H-ring-D5' . . 1 $entity_1 . . 50 . . uM . . . . 30596 2 3 'beta amyloid peptide' 'L34, 2H-CD3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 2 4 'beta amyloid peptide' 'M35, 2H-CD3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 2 5 'beta amyloid peptide' 'V36, 2H-CD3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30596 _Sample.ID 3 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details ; 50 uM A2-CH3, V12-CO beta amyloid peptide, 50 uM V18-CO, A21-CH3 beta amyloid peptide, 50 uM V24-CO, A30-CH3 beta amyloid peptide, 50 uM G33-CO, V39-Ca beta amyloid peptide, 50 uM V36-Ca, G38-CO beta amyloid peptide, 50 uM G9-CO beta amyloid peptide. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system water _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 'beta amyloid peptide' 'A2-CH3, V12-CO' . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 2 'beta amyloid peptide' 'V18-CO, A21-CH3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 3 'beta amyloid peptide' 'V24-CO, A30-CH3' . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 4 'beta amyloid peptide' 'G33-CO, V39-Ca' . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 5 'beta amyloid peptide' 'V36-Ca, G38-CO' . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 6 'beta amyloid peptide' G9-CO . . 1 $entity_1 . . 50 . . uM . . . . 30596 3 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 30596 _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 30596 1 pH 7.4 . pH 30596 1 pressure 1 . atm 30596 1 temperature 280 . K 30596 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30596 _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' . . 30596 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30596 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30596 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30596 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30596 2 'structure calculation' . 30596 2 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 30596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30596 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 30596 _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 AvanceIII . 600 . . . 30596 1 2 NMR_spectrometer_2 Bruker AvanceIII . 750 . . . 30596 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 30596 _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 spin diffusion' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30596 1 2 '1D PITHIRDs-CT' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30596 1 3 '1D 13C-31P REDOR' no . . . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30596 1 4 '2H relaxation' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30596 1 5 '2H static' no . . . . . . . . . . . . 2 $sample_2 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30596 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 30596 _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 alanine 'carbonyl carbon' . . . . ppm 177.95 external direct 1.0 . . . . . 30596 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 30596 _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 spin diffusion' . . . 30596 1 2 '1D PITHIRDs-CT' . . . 30596 1 3 '1D 13C-31P REDOR' . . . 30596 1 4 '2H relaxation' . . . 30596 1 5 '2H static' . . . 30596 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 13 176.2 1.00 . . . . . . A 2 ALA C . 30596 1 2 . 1 . 1 2 2 ALA CA C 13 53.0 1.00 . . . . . . A 2 ALA CA . 30596 1 3 . 1 . 1 2 2 ALA CB C 13 19.9 1.00 . . . . . . A 2 ALA CB . 30596 1 4 . 1 . 1 3 3 GLU C C 13 174.6 1.00 . . . . . . A 3 GLU C . 30596 1 5 . 1 . 1 3 3 GLU CA C 13 54.8 1.00 . . . . . . A 3 GLU CA . 30596 1 6 . 1 . 1 3 3 GLU CB C 13 28.0 1.00 . . . . . . A 3 GLU CB . 30596 1 7 . 1 . 1 3 3 GLU CG C 13 36.6 1.00 . . . . . . A 3 GLU CG . 30596 1 8 . 1 . 1 3 3 GLU CD C 13 180.2 1.00 . . . . . . A 3 GLU CD . 30596 1 9 . 1 . 1 4 4 PHE C C 13 175.2 1.00 . . . . . . A 4 PHE C . 30596 1 10 . 1 . 1 4 4 PHE CA C 13 55.7 1.00 . . . . . . A 4 PHE CA . 30596 1 11 . 1 . 1 4 4 PHE CB C 13 39.9 1.00 . . . . . . A 4 PHE CB . 30596 1 12 . 1 . 1 7 7 ASP C C 13 173.9 1.00 . . . . . . A 7 ASP C . 30596 1 13 . 1 . 1 7 7 ASP CA C 13 54.9 1.00 . . . . . . A 7 ASP CA . 30596 1 14 . 1 . 1 7 7 ASP CB C 13 38.5 1.00 . . . . . . A 7 ASP CB . 30596 1 15 . 1 . 1 7 7 ASP CG C 13 177.9 1.00 . . . . . . A 7 ASP CG . 30596 1 16 . 1 . 1 9 9 GLY C C 13 171.9 1.00 . . . . . . A 9 GLY C . 30596 1 17 . 1 . 1 9 9 GLY CA C 13 42.5 1.00 . . . . . . A 9 GLY CA . 30596 1 18 . 1 . 1 10 10 TYR C C 13 175.9 1.00 . . . . . . A 10 TYR C . 30596 1 19 . 1 . 1 10 10 TYR CA C 13 57.3 1.00 . . . . . . A 10 TYR CA . 30596 1 20 . 1 . 1 10 10 TYR CB C 13 40.2 1.00 . . . . . . A 10 TYR CB . 30596 1 21 . 1 . 1 11 11 GLU C C 13 173.5 1.00 . . . . . . A 11 GLU C . 30596 1 22 . 1 . 1 11 11 GLU CA C 13 54.0 1.00 . . . . . . A 11 GLU CA . 30596 1 23 . 1 . 1 11 11 GLU CB C 13 31.6 1.00 . . . . . . A 11 GLU CB . 30596 1 24 . 1 . 1 11 11 GLU CG C 13 34.7 1.00 . . . . . . A 11 GLU CG . 30596 1 25 . 1 . 1 11 11 GLU CD C 13 181.9 1.00 . . . . . . A 11 GLU CD . 30596 1 26 . 1 . 1 12 12 VAL C C 13 174.1 1.00 . . . . . . A 12 VAL C . 30596 1 27 . 1 . 1 12 12 VAL CA C 13 60.4 1.00 . . . . . . A 12 VAL CA . 30596 1 28 . 1 . 1 12 12 VAL CB C 13 33.7 1.00 . . . . . . A 12 VAL CB . 30596 1 29 . 1 . 1 12 12 VAL CG1 C 13 20.7 1.00 . . . . . . A 12 VAL CG1 . 30596 1 30 . 1 . 1 15 15 GLN C C 13 172.6 1.00 . . . . . . A 15 GLN C . 30596 1 31 . 1 . 1 15 15 GLN CA C 13 53.7 1.00 . . . . . . A 15 GLN CA . 30596 1 32 . 1 . 1 15 15 GLN CB C 13 27.1 1.00 . . . . . . A 15 GLN CB . 30596 1 33 . 1 . 1 15 15 GLN CG C 13 33.1 1.00 . . . . . . A 15 GLN CG . 30596 1 34 . 1 . 1 15 15 GLN CD C 13 181.6 1.00 . . . . . . A 15 GLN CD . 30596 1 35 . 1 . 1 17 17 LEU C C 13 173.4 1.00 . . . . . . A 17 LEU C . 30596 1 36 . 1 . 1 17 17 LEU CA C 13 53.1 1.00 . . . . . . A 17 LEU CA . 30596 1 37 . 1 . 1 17 17 LEU CB C 13 44.3 1.00 . . . . . . A 17 LEU CB . 30596 1 38 . 1 . 1 17 17 LEU CG C 13 26.3 1.00 . . . . . . A 17 LEU CG . 30596 1 39 . 1 . 1 17 17 LEU CD1 C 13 24.3 1.00 . . . . . . A 17 LEU CD1 . 30596 1 40 . 1 . 1 17 17 LEU CD2 C 13 24.3 1.00 . . . . . . A 17 LEU CD2 . 30596 1 41 . 1 . 1 18 18 VAL C C 13 173.0 1.00 . . . . . . A 18 VAL C . 30596 1 42 . 1 . 1 18 18 VAL CA C 13 60.6 1.00 . . . . . . A 18 VAL CA . 30596 1 43 . 1 . 1 18 18 VAL CB C 13 35.3 1.00 . . . . . . A 18 VAL CB . 30596 1 44 . 1 . 1 18 18 VAL CG1 C 13 20.9 1.00 . . . . . . A 18 VAL CG1 . 30596 1 45 . 1 . 1 19 19 PHE C C 13 172.2 1.00 . . . . . . A 19 PHE C . 30596 1 46 . 1 . 1 19 19 PHE CA C 13 54.7 1.00 . . . . . . A 19 PHE CA . 30596 1 47 . 1 . 1 19 19 PHE CB C 13 40.3 1.00 . . . . . . A 19 PHE CB . 30596 1 48 . 1 . 1 20 20 PHE C C 13 173.0 1.00 . . . . . . A 20 PHE C . 30596 1 49 . 1 . 1 20 20 PHE CA C 13 54.7 1.00 . . . . . . A 20 PHE CA . 30596 1 50 . 1 . 1 20 20 PHE CB C 13 43.1 1.00 . . . . . . A 20 PHE CB . 30596 1 51 . 1 . 1 21 21 ALA C C 13 173.5 1.00 . . . . . . A 21 ALA C . 30596 1 52 . 1 . 1 21 21 ALA CA C 13 49.1 1.00 . . . . . . A 21 ALA CA . 30596 1 53 . 1 . 1 21 21 ALA CB C 13 21.8 1.00 . . . . . . A 21 ALA CB . 30596 1 54 . 1 . 1 22 22 GLU C C 13 172.8 1.00 . . . . . . A 22 GLU C . 30596 1 55 . 1 . 1 22 22 GLU CA C 13 53.4 1.00 . . . . . . A 22 GLU CA . 30596 1 56 . 1 . 1 22 22 GLU CB C 13 32.4 1.00 . . . . . . A 22 GLU CB . 30596 1 57 . 1 . 1 22 22 GLU CG C 13 35.5 1.00 . . . . . . A 22 GLU CG . 30596 1 58 . 1 . 1 22 22 GLU CD C 13 179.4 1.00 . . . . . . A 22 GLU CD . 30596 1 59 . 1 . 1 23 23 ASP C C 13 175.2 1.00 . . . . . . A 23 ASP C . 30596 1 60 . 1 . 1 23 23 ASP CA C 13 52.4 1.00 . . . . . . A 23 ASP CA . 30596 1 61 . 1 . 1 23 23 ASP CB C 13 38.6 1.00 . . . . . . A 23 ASP CB . 30596 1 62 . 1 . 1 23 23 ASP CG C 13 176.5 1.00 . . . . . . A 23 ASP CG . 30596 1 63 . 1 . 1 24 24 VAL C C 13 176.8 1.00 . . . . . . A 24 VAL C . 30596 1 64 . 1 . 1 24 24 VAL CA C 13 60.2 1.00 . . . . . . A 24 VAL CA . 30596 1 65 . 1 . 1 24 24 VAL CB C 13 33.3 1.00 . . . . . . A 24 VAL CB . 30596 1 66 . 1 . 1 24 24 VAL CG1 C 13 21.8 1.00 . . . . . . A 24 VAL CG1 . 30596 1 67 . 1 . 1 25 25 GLY C C 13 171.0 1.00 . . . . . . A 25 GLY C . 30596 1 68 . 1 . 1 25 25 GLY CA C 13 47.6 1.00 . . . . . . A 25 GLY CA . 30596 1 69 . 1 . 1 26 26 SER C C 13 172.6 1.00 . . . . . . A 26 SER C . 30596 1 70 . 1 . 1 26 26 SER CA C 13 55.7 1.00 . . . . . . A 26 SER CA . 30596 1 71 . 1 . 1 26 26 SER CB C 13 65.6 1.00 . . . . . . A 26 SER CB . 30596 1 72 . 1 . 1 27 27 ASN C C 13 172.1 1.00 . . . . . . A 27 ASN C . 30596 1 73 . 1 . 1 27 27 ASN CA C 13 51.8 1.00 . . . . . . A 27 ASN CA . 30596 1 74 . 1 . 1 27 27 ASN CB C 13 39.3 1.00 . . . . . . A 27 ASN CB . 30596 1 75 . 1 . 1 27 27 ASN CG C 13 175.0 1.00 . . . . . . A 27 ASN CG . 30596 1 76 . 1 . 1 28 28 LYS C C 13 174.6 1.00 . . . . . . A 28 LYS C . 30596 1 77 . 1 . 1 28 28 LYS CA C 13 55.8 1.00 . . . . . . A 28 LYS CA . 30596 1 78 . 1 . 1 28 28 LYS CB C 13 35.7 1.00 . . . . . . A 28 LYS CB . 30596 1 79 . 1 . 1 28 28 LYS CG C 13 25.8 1.00 . . . . . . A 28 LYS CG . 30596 1 80 . 1 . 1 28 28 LYS CD C 13 29.6 1.00 . . . . . . A 28 LYS CD . 30596 1 81 . 1 . 1 28 28 LYS CE C 13 42.6 1.00 . . . . . . A 28 LYS CE . 30596 1 82 . 1 . 1 29 29 GLY C C 13 171.2 1.00 . . . . . . A 29 GLY C . 30596 1 83 . 1 . 1 29 29 GLY CA C 13 47.9 1.00 . . . . . . A 29 GLY CA . 30596 1 84 . 1 . 1 30 30 ALA C C 13 174.1 1.00 . . . . . . A 30 ALA C . 30596 1 85 . 1 . 1 30 30 ALA CA C 13 49.1 1.00 . . . . . . A 30 ALA CA . 30596 1 86 . 1 . 1 30 30 ALA CB C 13 20.7 1.00 . . . . . . A 30 ALA CB . 30596 1 87 . 1 . 1 31 31 ILE C C 13 173.4 1.00 . . . . . . A 31 ILE C . 30596 1 88 . 1 . 1 31 31 ILE CA C 13 59.9 1.00 . . . . . . A 31 ILE CA . 30596 1 89 . 1 . 1 31 31 ILE CB C 13 39.1 1.00 . . . . . . A 31 ILE CB . 30596 1 90 . 1 . 1 31 31 ILE CG1 C 13 27.3 1.00 . . . . . . A 31 ILE CG1 . 30596 1 91 . 1 . 1 31 31 ILE CG2 C 13 19.0 1.00 . . . . . . A 31 ILE CG2 . 30596 1 92 . 1 . 1 31 31 ILE CD1 C 13 12.8 1.00 . . . . . . A 31 ILE CD1 . 30596 1 93 . 1 . 1 32 32 ILE C C 13 174.9 1.00 . . . . . . A 32 ILE C . 30596 1 94 . 1 . 1 32 32 ILE CA C 13 56.9 1.00 . . . . . . A 32 ILE CA . 30596 1 95 . 1 . 1 32 32 ILE CB C 13 41.3 1.00 . . . . . . A 32 ILE CB . 30596 1 96 . 1 . 1 32 32 ILE CG1 C 13 25.6 1.00 . . . . . . A 32 ILE CG1 . 30596 1 97 . 1 . 1 32 32 ILE CG2 C 13 15.9 1.00 . . . . . . A 32 ILE CG2 . 30596 1 98 . 1 . 1 32 32 ILE CD1 C 13 12.9 1.00 . . . . . . A 32 ILE CD1 . 30596 1 99 . 1 . 1 33 33 GLY C C 13 171.0 1.00 . . . . . . A 33 GLY C . 30596 1 100 . 1 . 1 33 33 GLY CA C 13 42.9 1.00 . . . . . . A 33 GLY CA . 30596 1 101 . 1 . 1 34 34 LEU C C 13 173.1 1.00 . . . . . . A 34 LEU C . 30596 1 102 . 1 . 1 34 34 LEU CA C 13 52.8 1.00 . . . . . . A 34 LEU CA . 30596 1 103 . 1 . 1 34 34 LEU CB C 13 45.3 1.00 . . . . . . A 34 LEU CB . 30596 1 104 . 1 . 1 34 34 LEU CG C 13 26.5 1.00 . . . . . . A 34 LEU CG . 30596 1 105 . 1 . 1 34 34 LEU CD1 C 13 25.1 1.00 . . . . . . A 34 LEU CD1 . 30596 1 106 . 1 . 1 34 34 LEU CD2 C 13 25.1 1.00 . . . . . . A 34 LEU CD2 . 30596 1 107 . 1 . 1 35 35 MET C C 13 172.8 1.00 . . . . . . A 35 MET C . 30596 1 108 . 1 . 1 35 35 MET CA C 13 53.5 1.00 . . . . . . A 35 MET CA . 30596 1 109 . 1 . 1 35 35 MET CB C 13 35.4 1.00 . . . . . . A 35 MET CB . 30596 1 110 . 1 . 1 35 35 MET CG C 13 31.3 1.00 . . . . . . A 35 MET CG . 30596 1 111 . 1 . 1 35 35 MET CE C 13 16.9 1.00 . . . . . . A 35 MET CE . 30596 1 112 . 1 . 1 36 36 VAL C C 13 174.4 1.00 . . . . . . A 36 VAL C . 30596 1 113 . 1 . 1 36 36 VAL CA C 13 59.5 1.00 . . . . . . A 36 VAL CA . 30596 1 114 . 1 . 1 36 36 VAL CB C 13 34.5 1.00 . . . . . . A 36 VAL CB . 30596 1 115 . 1 . 1 36 36 VAL CG1 C 13 20.3 1.00 . . . . . . A 36 VAL CG1 . 30596 1 116 . 1 . 1 37 37 GLY C C 13 170.4 1.00 . . . . . . A 37 GLY C . 30596 1 117 . 1 . 1 37 37 GLY CA C 13 42.4 1.00 . . . . . . A 37 GLY CA . 30596 1 118 . 1 . 1 38 38 GLY C C 13 170.1 1.00 . . . . . . A 38 GLY C . 30596 1 119 . 1 . 1 38 38 GLY CA C 13 42.4 1.00 . . . . . . A 38 GLY CA . 30596 1 120 . 1 . 1 39 39 VAL C C 13 173.4 1.00 . . . . . . A 39 VAL C . 30596 1 121 . 1 . 1 39 39 VAL CA C 13 59.5 1.00 . . . . . . A 39 VAL CA . 30596 1 122 . 1 . 1 39 39 VAL CB C 13 33.5 1.00 . . . . . . A 39 VAL CB . 30596 1 123 . 1 . 1 39 39 VAL CG1 C 13 20.6 1.00 . . . . . . A 39 VAL CG1 . 30596 1 stop_ save_