data_51993 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51993 _Entry.Title ; Backbone 13C and 15N Chemical Shift Assignments for Fibrils of Pyroglutamate Amyloid beta (3-42) at pH 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-06-08 _Entry.Accession_date 2023-06-08 _Entry.Last_release_date 2023-06-08 _Entry.Original_release_date 2023-06-08 _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 . _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 Luis Gardon . . . 0000-0003-0871-6487 51993 2 Nina Becker . . . 0000-0002-6617-2775 51993 3 Lothar Gremer . . . 0000-0001-7065-5027 51993 4 Henrike Heise . . . 0000-0002-9081-3894 51993 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institut fuer Physikalische Biologie, Heinrich-Heine Universitaet Dusseldorf, Germany' . 51993 2 . 'IBI-7 (Strukturbiochemie), Forschungszentrum Juelich, Germany' . 51993 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51993 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 148 51993 '15N chemical shifts' 40 51993 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 . . 2024-02-27 2023-06-08 update BMRB 'update entry citation' 51993 1 . . 2023-07-10 2023-06-08 original author 'original release' 51993 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27212 'Backbone 13C and 15N Chemical Shift Assignments for Fibrils of Amyloid Beta (1-42) at pH 2.0' 51993 BMRB 51584 'Backbone 13C and 15N Chemical Shift Assignments for Fibrils of Amyloid Beta (1-42) at pH 7.0' 51993 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51993 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38100216 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural Impact of N-terminal Pyroglutamate in an Amyloid-b(3-42) Fibril Probed by Solid-State NMR Spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chemistry _Citation.Journal_name_full 'Chemistry (Weinheim an der Bergstrasse, Germany)' _Citation.Journal_volume 30 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3765 _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 e202303007 _Citation.Page_last e202303007 _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 Luis Gardon . . . . 51993 1 2 Nina Becker . . . . 51993 1 3 Lothar Gremer . . . . 51993 1 4 Henrike Heise . . . . 51993 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51993 _Assembly.ID 1 _Assembly.Name 'Pyroglutamate Amyloid beta (3-42) (Fibrils)' _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 4180.8 _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 'pEAbeta (3-42)' 1 $entity_1 . . yes fibril no no . . . 51993 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51993 _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 ; XFRHDSGYEVHHQKLVFFAE DVGSNKGAIIGLMVGGVVIA ; _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 yes _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 'Pyroglutamate Amyloid-beta protein 42 (674-713)' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4180.8 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'sample uniformly 13C,15N labeled, fibrils grown in aqueous 30% acetonitrile at acidic pH (2.0).' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P05067 . APP . . . . . . . . . . . . . . 51993 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 3 PCA . 51993 1 2 4 PHE . 51993 1 3 5 ARG . 51993 1 4 6 HIS . 51993 1 5 7 ASP . 51993 1 6 8 SER . 51993 1 7 9 GLY . 51993 1 8 10 TYR . 51993 1 9 11 GLU . 51993 1 10 12 VAL . 51993 1 11 13 HIS . 51993 1 12 14 HIS . 51993 1 13 15 GLN . 51993 1 14 16 LYS . 51993 1 15 17 LEU . 51993 1 16 18 VAL . 51993 1 17 19 PHE . 51993 1 18 20 PHE . 51993 1 19 21 ALA . 51993 1 20 22 GLU . 51993 1 21 23 ASP . 51993 1 22 24 VAL . 51993 1 23 25 GLY . 51993 1 24 26 SER . 51993 1 25 27 ASN . 51993 1 26 28 LYS . 51993 1 27 29 GLY . 51993 1 28 30 ALA . 51993 1 29 31 ILE . 51993 1 30 32 ILE . 51993 1 31 33 GLY . 51993 1 32 34 LEU . 51993 1 33 35 MET . 51993 1 34 36 VAL . 51993 1 35 37 GLY . 51993 1 36 38 GLY . 51993 1 37 39 VAL . 51993 1 38 40 VAL . 51993 1 39 41 ILE . 51993 1 40 42 ALA . 51993 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 . PCA 1 1 51993 1 . PHE 2 2 51993 1 . ARG 3 3 51993 1 . HIS 4 4 51993 1 . ASP 5 5 51993 1 . SER 6 6 51993 1 . GLY 7 7 51993 1 . TYR 8 8 51993 1 . GLU 9 9 51993 1 . VAL 10 10 51993 1 . HIS 11 11 51993 1 . HIS 12 12 51993 1 . GLN 13 13 51993 1 . LYS 14 14 51993 1 . LEU 15 15 51993 1 . VAL 16 16 51993 1 . PHE 17 17 51993 1 . PHE 18 18 51993 1 . ALA 19 19 51993 1 . GLU 20 20 51993 1 . ASP 21 21 51993 1 . VAL 22 22 51993 1 . GLY 23 23 51993 1 . SER 24 24 51993 1 . ASN 25 25 51993 1 . LYS 26 26 51993 1 . GLY 27 27 51993 1 . ALA 28 28 51993 1 . ILE 29 29 51993 1 . ILE 30 30 51993 1 . GLY 31 31 51993 1 . LEU 32 32 51993 1 . MET 33 33 51993 1 . VAL 34 34 51993 1 . GLY 35 35 51993 1 . GLY 36 36 51993 1 . VAL 37 37 51993 1 . VAL 38 38 51993 1 . ILE 39 39 51993 1 . ALA 40 40 51993 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 51993 _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 . . . . . . . . . . . APP . 51993 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 51993 _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 (DE3)' . . plasmid . . pET302/NT-His . . . 51993 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 51993 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _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 GLN _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 51993 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51993 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 51993 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 51993 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 51993 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 51993 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 51993 PCA 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 '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51993 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 51993 PCA 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 N N N N . N . . N 0 . . . 1 N N . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 51993 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 51993 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 51993 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 51993 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 51993 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 51993 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 51993 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 51993 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 51993 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 51993 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 51993 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 51993 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 51993 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 51993 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 51993 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 51993 PCA 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 N CA N N 1 . 51993 PCA 2 . SING N CD N N 2 . 51993 PCA 3 . SING N H N N 3 . 51993 PCA 4 . SING CA CB N N 4 . 51993 PCA 5 . SING CA C N N 5 . 51993 PCA 6 . SING CA HA N N 6 . 51993 PCA 7 . SING CB CG N N 7 . 51993 PCA 8 . SING CB HB2 N N 8 . 51993 PCA 9 . SING CB HB3 N N 9 . 51993 PCA 10 . SING CG CD N N 10 . 51993 PCA 11 . SING CG HG2 N N 11 . 51993 PCA 12 . SING CG HG3 N N 12 . 51993 PCA 13 . DOUB CD OE N N 13 . 51993 PCA 14 . DOUB C O N N 14 . 51993 PCA 15 . SING C OXT N N 15 . 51993 PCA 16 . SING OXT HXT N N 16 . 51993 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51993 _Sample.ID 1 _Sample.Name 'Pyroglutamate Amyloid beta (3-42) Fibrils' _Sample.Type Fibrils _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system 'aqueous 30 % acetonitrile, 0.1 % trifluoroacetic acid, (pH 2.0)' _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 'Pyroglutamate Amyloid beta (3-42)' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 1.5 1.0 2.0 mM . . . . 51993 1 2 acetonitrile 'natural abundance' . . . . . . 30 . . '% v/v' . . . . 51993 1 3 'trifluoroacetic acid' 'natural abundance' . . . . . . 0.1 . . '% v/v' . . . . 51993 1 4 H2O 'natural abundance' . . . . . . 70 . . '% v/v' . . . . 51993 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 51993 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Pyroglutamate Amyloid beta (3-42) Fibrils' _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 2 0.1 pH 51993 1 pressure 1 . atm 51993 1 temperature 263 5 K 51993 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51993 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51993 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51993 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version '4.0.1; 3.5' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51993 2 processing . 51993 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 51993 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name B600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 51993 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name B800 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51993 _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 NCACX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51993 1 2 '2D NCOCX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51993 1 3 '3D NCACX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51993 1 4 '3D NCOCX' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51993 1 5 '2D 13C/13C PDSD' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51993 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 51993 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methine carbon' . . . . ppm 31.4 external direct 0.251449530 'separate tube (no insert) similar to the experimental sample tube' . . . . 51993 1 N 15 'liquid anhydrous ammonia' nitrogen . . . . ppm 0 na indirect 0.101329120 . . . . . 51993 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 51993 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name assigned_chemical_shifts_1 _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 NCACX' . . . 51993 1 2 '2D NCOCX' . . . 51993 1 3 '3D NCACX' . . . 51993 1 4 '3D NCOCX' . . . 51993 1 5 '2D 13C/13C PDSD' . . . 51993 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 . . 51993 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 PCA CA C 13 58.860 . . . . . . . . 3 PCA CA . 51993 1 2 . 1 . 1 1 1 PCA CB C 13 28.162 . . . . . . . . 3 PCA CB . 51993 1 3 . 1 . 1 1 1 PCA CG C 13 31.915 . . . . . . . . 3 PCA CG . 51993 1 4 . 1 . 1 1 1 PCA CD C 13 184.144 . . . . . . . . 3 PCA CD . 51993 1 5 . 1 . 1 1 1 PCA N N 15 126.522 . . . . . . . . 3 PCA N . 51993 1 6 . 1 . 1 2 2 PHE CA C 13 56.153 . . . . . . . . 4 F CA . 51993 1 7 . 1 . 1 2 2 PHE CB C 13 44.452 . . . . . . . . 4 F CB . 51993 1 8 . 1 . 1 2 2 PHE N N 15 129.834 . . . . . . . . 4 F N . 51993 1 9 . 1 . 1 3 3 ARG CA C 13 54.216 . . . . . . . . 5 R CA . 51993 1 10 . 1 . 1 3 3 ARG CB C 13 34.637 . . . . . . . . 5 R CB . 51993 1 11 . 1 . 1 3 3 ARG CG C 13 27.384 . . . . . . . . 5 R CG . 51993 1 12 . 1 . 1 3 3 ARG CD C 13 43.794 . . . . . . . . 5 R CD . 51993 1 13 . 1 . 1 3 3 ARG CZ C 13 159.477 . . . . . . . . 5 R CZ . 51993 1 14 . 1 . 1 3 3 ARG N N 15 126.453 . . . . . . . . 5 R N . 51993 1 15 . 1 . 1 4 4 HIS CA C 13 50.766 . . . . . . . . 6 H CA . 51993 1 16 . 1 . 1 4 4 HIS CB C 13 31.344 . . . . . . . . 6 H CB . 51993 1 17 . 1 . 1 4 4 HIS N N 15 129.308 . . . . . . . . 6 H N . 51993 1 18 . 1 . 1 5 5 ASP C C 13 174.812 . . . . . . . . 7 D C . 51993 1 19 . 1 . 1 5 5 ASP CA C 13 52.394 . . . . . . . . 7 D CA . 51993 1 20 . 1 . 1 5 5 ASP CB C 13 41.516 . . . . . . . . 7 D CB . 51993 1 21 . 1 . 1 5 5 ASP CG C 13 177.751 . . . . . . . . 7 D CG . 51993 1 22 . 1 . 1 5 5 ASP N N 15 127.253 . . . . . . . . 7 D N . 51993 1 23 . 1 . 1 6 6 SER C C 13 172.707 . . . . . . . . 8 S C . 51993 1 24 . 1 . 1 6 6 SER CA C 13 55.331 . . . . . . . . 8 S CA . 51993 1 25 . 1 . 1 6 6 SER CB C 13 65.780 . . . . . . . . 8 S CB . 51993 1 26 . 1 . 1 6 6 SER N N 15 118.831 . . . . . . . . 8 S N . 51993 1 27 . 1 . 1 7 7 GLY C C 13 171.723 . . . . . . . . 9 G C . 51993 1 28 . 1 . 1 7 7 GLY CA C 13 44.331 . . . . . . . . 9 G CA . 51993 1 29 . 1 . 1 7 7 GLY N N 15 110.942 . . . . . . . . 9 G N . 51993 1 30 . 1 . 1 8 8 TYR C C 13 173.911 . . . . . . . . 10 Y C . 51993 1 31 . 1 . 1 8 8 TYR CA C 13 57.232 . . . . . . . . 10 Y CA . 51993 1 32 . 1 . 1 8 8 TYR CB C 13 41.471 . . . . . . . . 10 Y CB . 51993 1 33 . 1 . 1 8 8 TYR N N 15 124.190 . . . . . . . . 10 Y N . 51993 1 34 . 1 . 1 9 9 GLU C C 13 174.067 . . . . . . . . 11 E C . 51993 1 35 . 1 . 1 9 9 GLU CA C 13 54.688 . . . . . . . . 11 E CA . 51993 1 36 . 1 . 1 9 9 GLU CB C 13 32.001 . . . . . . . . 11 E CB . 51993 1 37 . 1 . 1 9 9 GLU CG C 13 34.799 . . . . . . . . 11 E CG . 51993 1 38 . 1 . 1 9 9 GLU N N 15 125.314 . . . . . . . . 11 E N . 51993 1 39 . 1 . 1 10 10 VAL C C 13 174.224 . . . . . . . . 12 V C . 51993 1 40 . 1 . 1 10 10 VAL CA C 13 60.481 . . . . . . . . 12 V CA . 51993 1 41 . 1 . 1 10 10 VAL CB C 13 34.651 . . . . . . . . 12 V CB . 51993 1 42 . 1 . 1 10 10 VAL CG1 C 13 20.666 . . . . . . . . 12 V CG1 . 51993 1 43 . 1 . 1 10 10 VAL N N 15 125.836 . . . . . . . . 12 V N . 51993 1 44 . 1 . 1 11 11 HIS CA C 13 51.020 . . . . . . . . 13 H CA . 51993 1 45 . 1 . 1 11 11 HIS CB C 13 32.840 . . . . . . . . 13 H CB . 51993 1 46 . 1 . 1 11 11 HIS N N 15 122.298 . . . . . . . . 13 H N . 51993 1 47 . 1 . 1 13 13 GLN C C 13 172.581 . . . . . . . . 15 Q C . 51993 1 48 . 1 . 1 13 13 GLN CA C 13 54.021 . . . . . . . . 15 Q CA . 51993 1 49 . 1 . 1 13 13 GLN CB C 13 31.768 . . . . . . . . 15 Q CB . 51993 1 50 . 1 . 1 13 13 GLN CG C 13 33.884 . . . . . . . . 15 Q CG . 51993 1 51 . 1 . 1 13 13 GLN N N 15 127.683 . . . . . . . . 15 Q N . 51993 1 52 . 1 . 1 14 14 LYS C C 13 173.603 . . . . . . . . 16 K C . 51993 1 53 . 1 . 1 14 14 LYS CA C 13 54.505 . . . . . . . . 16 K CA . 51993 1 54 . 1 . 1 14 14 LYS CB C 13 36.672 . . . . . . . . 16 K CB . 51993 1 55 . 1 . 1 14 14 LYS CG C 13 25.382 . . . . . . . . 16 K CG . 51993 1 56 . 1 . 1 14 14 LYS CD C 13 30.023 . . . . . . . . 16 K CD . 51993 1 57 . 1 . 1 14 14 LYS N N 15 128.205 . . . . . . . . 16 K N . 51993 1 58 . 1 . 1 15 15 LEU C C 13 175.289 . . . . . . . . 17 L C . 51993 1 59 . 1 . 1 15 15 LEU CA C 13 55.583 . . . . . . . . 17 L CA . 51993 1 60 . 1 . 1 15 15 LEU CB C 13 43.868 . . . . . . . . 17 L CB . 51993 1 61 . 1 . 1 15 15 LEU CG C 13 30.469 . . . . . . . . 17 L CG . 51993 1 62 . 1 . 1 15 15 LEU CD1 C 13 28.833 . . . . . . . . 17 L CD1 . 51993 1 63 . 1 . 1 15 15 LEU CD2 C 13 25.876 . . . . . . . . 17 L CD2 . 51993 1 64 . 1 . 1 15 15 LEU N N 15 128.354 . . . . . . . . 17 L N . 51993 1 65 . 1 . 1 16 16 VAL C C 13 172.651 . . . . . . . . 18 V C . 51993 1 66 . 1 . 1 16 16 VAL CA C 13 60.355 . . . . . . . . 18 V CA . 51993 1 67 . 1 . 1 16 16 VAL CB C 13 35.857 . . . . . . . . 18 V CB . 51993 1 68 . 1 . 1 16 16 VAL CG1 C 13 20.955 . . . . . . . . 18 V CG1 . 51993 1 69 . 1 . 1 16 16 VAL CG2 C 13 22.183 . . . . . . . . 18 V CG2 . 51993 1 70 . 1 . 1 16 16 VAL N N 15 121.316 . . . . . . . . 18 V N . 51993 1 71 . 1 . 1 17 17 PHE C C 13 173.103 . . . . . . . . 19 F C . 51993 1 72 . 1 . 1 17 17 PHE CA C 13 55.956 . . . . . . . . 19 F CA . 51993 1 73 . 1 . 1 17 17 PHE CB C 13 44.702 . . . . . . . . 19 F CB . 51993 1 74 . 1 . 1 17 17 PHE CE1 C 13 131.399 . . . . . . . . 19 F CE1 . 51993 1 75 . 1 . 1 17 17 PHE N N 15 129.823 . . . . . . . . 19 F N . 51993 1 76 . 1 . 1 18 18 PHE CA C 13 56.386 . . . . . . . . 20 F CA . 51993 1 77 . 1 . 1 18 18 PHE CB C 13 42.814 . . . . . . . . 20 F CB . 51993 1 78 . 1 . 1 18 18 PHE CG C 13 138.027 . . . . . . . . 20 F CG . 51993 1 79 . 1 . 1 18 18 PHE CD2 C 13 131.668 . . . . . . . . 20 F CD2 . 51993 1 80 . 1 . 1 18 18 PHE N N 15 130.729 . . . . . . . . 20 F N . 51993 1 81 . 1 . 1 19 19 ALA C C 13 174.462 . . . . . . . . 21 A C . 51993 1 82 . 1 . 1 19 19 ALA CA C 13 50.920 . . . . . . . . 21 A CA . 51993 1 83 . 1 . 1 19 19 ALA CB C 13 21.437 . . . . . . . . 21 A CB . 51993 1 84 . 1 . 1 19 19 ALA N N 15 120.897 . . . . . . . . 21 A N . 51993 1 85 . 1 . 1 20 20 GLU C C 13 173.311 . . . . . . . . 22 E C . 51993 1 86 . 1 . 1 20 20 GLU CA C 13 54.074 . . . . . . . . 22 E CA . 51993 1 87 . 1 . 1 20 20 GLU CB C 13 32.230 . . . . . . . . 22 E CB . 51993 1 88 . 1 . 1 20 20 GLU CG C 13 37.828 . . . . . . . . 22 E CG . 51993 1 89 . 1 . 1 20 20 GLU N N 15 122.092 . . . . . . . . 22 E N . 51993 1 90 . 1 . 1 21 21 ASP C C 13 176.304 . . . . . . . . 23 D C . 51993 1 91 . 1 . 1 21 21 ASP CA C 13 53.255 . . . . . . . . 23 D CA . 51993 1 92 . 1 . 1 21 21 ASP CB C 13 35.886 . . . . . . . . 23 D CB . 51993 1 93 . 1 . 1 21 21 ASP N N 15 121.324 . . . . . . . . 23 D N . 51993 1 94 . 1 . 1 22 22 VAL C C 13 175.805 . . . . . . . . 24 V C . 51993 1 95 . 1 . 1 22 22 VAL CA C 13 58.077 . . . . . . . . 24 V CA . 51993 1 96 . 1 . 1 22 22 VAL CB C 13 36.516 . . . . . . . . 24 V CB . 51993 1 97 . 1 . 1 22 22 VAL CG1 C 13 21.140 . . . . . . . . 24 V CG1 . 51993 1 98 . 1 . 1 22 22 VAL CG2 C 13 23.069 . . . . . . . . 24 V CG2 . 51993 1 99 . 1 . 1 22 22 VAL N N 15 119.943 . . . . . . . . 24 V N . 51993 1 100 . 1 . 1 23 23 GLY C C 13 174.821 . . . . . . . . 25 G C . 51993 1 101 . 1 . 1 23 23 GLY CA C 13 48.942 . . . . . . . . 25 G CA . 51993 1 102 . 1 . 1 23 23 GLY N N 15 117.433 . . . . . . . . 25 G N . 51993 1 103 . 1 . 1 24 24 SER C C 13 172.642 . . . . . . . . 26 S C . 51993 1 104 . 1 . 1 24 24 SER CA C 13 56.653 . . . . . . . . 26 S CA . 51993 1 105 . 1 . 1 24 24 SER CB C 13 65.835 . . . . . . . . 26 S CB . 51993 1 106 . 1 . 1 24 24 SER N N 15 113.104 . . . . . . . . 26 S N . 51993 1 107 . 1 . 1 25 25 ASN C C 13 174.907 . . . . . . . . 27 N C . 51993 1 108 . 1 . 1 25 25 ASN CA C 13 52.542 . . . . . . . . 27 N CA . 51993 1 109 . 1 . 1 25 25 ASN CB C 13 41.484 . . . . . . . . 27 N CB . 51993 1 110 . 1 . 1 25 25 ASN N N 15 119.795 . . . . . . . . 27 N N . 51993 1 111 . 1 . 1 26 26 LYS C C 13 173.723 . . . . . . . . 28 K C . 51993 1 112 . 1 . 1 26 26 LYS CA C 13 54.668 . . . . . . . . 28 K CA . 51993 1 113 . 1 . 1 26 26 LYS CB C 13 36.781 . . . . . . . . 28 K CB . 51993 1 114 . 1 . 1 26 26 LYS CG C 13 25.874 . . . . . . . . 28 K CG . 51993 1 115 . 1 . 1 26 26 LYS CD C 13 30.139 . . . . . . . . 28 K CD . 51993 1 116 . 1 . 1 26 26 LYS CE C 13 42.177 . . . . . . . . 28 K CE . 51993 1 117 . 1 . 1 26 26 LYS N N 15 127.738 . . . . . . . . 28 K N . 51993 1 118 . 1 . 1 26 26 LYS NZ N 15 34.091 . . . . . . . . 28 K NZ . 51993 1 119 . 1 . 1 27 27 GLY C C 13 170.478 . . . . . . . . 29 G C . 51993 1 120 . 1 . 1 27 27 GLY CA C 13 45.357 . . . . . . . . 29 G CA . 51993 1 121 . 1 . 1 27 27 GLY N N 15 110.843 . . . . . . . . 29 G N . 51993 1 122 . 1 . 1 28 28 ALA C C 13 177.151 . . . . . . . . 30 A C . 51993 1 123 . 1 . 1 28 28 ALA CA C 13 49.545 . . . . . . . . 30 A CA . 51993 1 124 . 1 . 1 28 28 ALA CB C 13 22.294 . . . . . . . . 30 A CB . 51993 1 125 . 1 . 1 28 28 ALA N N 15 121.820 . . . . . . . . 30 A N . 51993 1 126 . 1 . 1 29 29 ILE C C 13 174.975 . . . . . . . . 31 I C . 51993 1 127 . 1 . 1 29 29 ILE CA C 13 60.079 . . . . . . . . 31 I CA . 51993 1 128 . 1 . 1 29 29 ILE CB C 13 40.336 . . . . . . . . 31 I CB . 51993 1 129 . 1 . 1 29 29 ILE CG1 C 13 27.303 . . . . . . . . 31 I CG1 . 51993 1 130 . 1 . 1 29 29 ILE CG2 C 13 17.757 . . . . . . . . 31 I CG2 . 51993 1 131 . 1 . 1 29 29 ILE CD1 C 13 14.792 . . . . . . . . 31 I CD1 . 51993 1 132 . 1 . 1 29 29 ILE N N 15 123.794 . . . . . . . . 31 I N . 51993 1 133 . 1 . 1 30 30 ILE C C 13 176.336 . . . . . . . . 32 I C . 51993 1 134 . 1 . 1 30 30 ILE CA C 13 57.773 . . . . . . . . 32 I CA . 51993 1 135 . 1 . 1 30 30 ILE CB C 13 43.328 . . . . . . . . 32 I CB . 51993 1 136 . 1 . 1 30 30 ILE CG1 C 13 26.926 . . . . . . . . 32 I CG1 . 51993 1 137 . 1 . 1 30 30 ILE CG2 C 13 17.985 . . . . . . . . 32 I CG2 . 51993 1 138 . 1 . 1 30 30 ILE CD1 C 13 15.652 . . . . . . . . 32 I CD1 . 51993 1 139 . 1 . 1 30 30 ILE N N 15 125.176 . . . . . . . . 32 I N . 51993 1 140 . 1 . 1 31 31 GLY C C 13 172.937 . . . . . . . . 33 G C . 51993 1 141 . 1 . 1 31 31 GLY CA C 13 49.144 . . . . . . . . 33 G CA . 51993 1 142 . 1 . 1 31 31 GLY N N 15 115.737 . . . . . . . . 33 G N . 51993 1 143 . 1 . 1 32 32 LEU C C 13 173.525 . . . . . . . . 34 L C . 51993 1 144 . 1 . 1 32 32 LEU CA C 13 54.571 . . . . . . . . 34 L CA . 51993 1 145 . 1 . 1 32 32 LEU CB C 13 45.401 . . . . . . . . 34 L CB . 51993 1 146 . 1 . 1 32 32 LEU CG C 13 28.755 . . . . . . . . 34 L CG . 51993 1 147 . 1 . 1 32 32 LEU CD1 C 13 23.806 . . . . . . . . 34 L CD1 . 51993 1 148 . 1 . 1 32 32 LEU N N 15 124.206 . . . . . . . . 34 L N . 51993 1 149 . 1 . 1 33 33 MET C C 13 173.542 . . . . . . . . 35 M C . 51993 1 150 . 1 . 1 33 33 MET CA C 13 54.116 . . . . . . . . 35 M CA . 51993 1 151 . 1 . 1 33 33 MET CB C 13 34.921 . . . . . . . . 35 M CB . 51993 1 152 . 1 . 1 33 33 MET CG C 13 31.412 . . . . . . . . 35 M CG . 51993 1 153 . 1 . 1 33 33 MET N N 15 128.451 . . . . . . . . 35 M N . 51993 1 154 . 1 . 1 34 34 VAL C C 13 174.636 . . . . . . . . 36 V C . 51993 1 155 . 1 . 1 34 34 VAL CA C 13 60.518 . . . . . . . . 36 V CA . 51993 1 156 . 1 . 1 34 34 VAL CB C 13 34.707 . . . . . . . . 36 V CB . 51993 1 157 . 1 . 1 34 34 VAL CG1 C 13 20.681 . . . . . . . . 36 V CG1 . 51993 1 158 . 1 . 1 34 34 VAL CG2 C 13 21.823 . . . . . . . . 36 V CG2 . 51993 1 159 . 1 . 1 34 34 VAL N N 15 126.226 . . . . . . . . 36 V N . 51993 1 160 . 1 . 1 35 35 GLY C C 13 171.533 . . . . . . . . 37 G C . 51993 1 161 . 1 . 1 35 35 GLY CA C 13 44.182 . . . . . . . . 37 G CA . 51993 1 162 . 1 . 1 35 35 GLY N N 15 111.513 . . . . . . . . 37 G N . 51993 1 163 . 1 . 1 36 36 GLY C C 13 169.512 . . . . . . . . 38 G C . 51993 1 164 . 1 . 1 36 36 GLY CA C 13 44.104 . . . . . . . . 38 G CA . 51993 1 165 . 1 . 1 36 36 GLY N N 15 102.962 . . . . . . . . 38 G N . 51993 1 166 . 1 . 1 37 37 VAL C C 13 174.478 . . . . . . . . 39 V C . 51993 1 167 . 1 . 1 37 37 VAL CA C 13 60.525 . . . . . . . . 39 V CA . 51993 1 168 . 1 . 1 37 37 VAL CB C 13 35.011 . . . . . . . . 39 V CB . 51993 1 169 . 1 . 1 37 37 VAL CG1 C 13 21.817 . . . . . . . . 39 V CG1 . 51993 1 170 . 1 . 1 37 37 VAL CG2 C 13 20.140 . . . . . . . . 39 V CG2 . 51993 1 171 . 1 . 1 37 37 VAL N N 15 126.665 . . . . . . . . 39 V N . 51993 1 172 . 1 . 1 38 38 VAL C C 13 174.377 . . . . . . . . 40 V C . 51993 1 173 . 1 . 1 38 38 VAL CA C 13 60.598 . . . . . . . . 40 V CA . 51993 1 174 . 1 . 1 38 38 VAL CB C 13 34.929 . . . . . . . . 40 V CB . 51993 1 175 . 1 . 1 38 38 VAL CG1 C 13 21.997 . . . . . . . . 40 V CG1 . 51993 1 176 . 1 . 1 38 38 VAL CG2 C 13 20.582 . . . . . . . . 40 V CG2 . 51993 1 177 . 1 . 1 38 38 VAL N N 15 128.189 . . . . . . . . 40 V N . 51993 1 178 . 1 . 1 39 39 ILE C C 13 174.304 . . . . . . . . 41 I C . 51993 1 179 . 1 . 1 39 39 ILE CA C 13 59.346 . . . . . . . . 41 I CA . 51993 1 180 . 1 . 1 39 39 ILE CB C 13 39.997 . . . . . . . . 41 I CB . 51993 1 181 . 1 . 1 39 39 ILE CG1 C 13 27.333 . . . . . . . . 41 I CG1 . 51993 1 182 . 1 . 1 39 39 ILE CG2 C 13 16.843 . . . . . . . . 41 I CG2 . 51993 1 183 . 1 . 1 39 39 ILE CD1 C 13 12.840 . . . . . . . . 41 I CD1 . 51993 1 184 . 1 . 1 39 39 ILE N N 15 127.110 . . . . . . . . 41 I N . 51993 1 185 . 1 . 1 40 40 ALA C C 13 179.895 . . . . . . . . 42 A C . 51993 1 186 . 1 . 1 40 40 ALA CA C 13 51.344 . . . . . . . . 42 A CA . 51993 1 187 . 1 . 1 40 40 ALA CB C 13 19.803 . . . . . . . . 42 A CB . 51993 1 188 . 1 . 1 40 40 ALA N N 15 131.023 . . . . . . . . 42 A N . 51993 1 stop_ save_