data_36715 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36715 _Entry.Title ; Membrane-Abeta40 fibril structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-28 _Entry.Accession_date 2026-02-27 _Entry.Last_release_date 2026-02-27 _Entry.Original_release_date 2026-02-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 W. Liu W. . . . 36715 2 J. Yang J. . . . 36715 3 Z. Chang Z. . . . 36715 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AD . 36715 Abeta . 36715 'Amyloid fibril' . 36715 'Membrane environment' . 36715 'PROTEIN FIBRIL' . 36715 lipid . 36715 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36715 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 102 36715 '15N chemical shifts' 25 36715 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-03-31 . original BMRB . 36715 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9KRX 'BMRB Entry Tracking System' 36715 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36715 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Lipidic-Abeta40 fibril structure analyzed by Solid-state NMR ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 . _Citation.Page_last . _Citation.Year . _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 W. Liu W. . . . 36715 1 2 J. Yang J. . . . 36715 1 3 Z. Chang Z. . . . 36715 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36715 _Assembly.ID 1 _Assembly.Name 'Amyloid-beta protein 40' _Assembly.BMRB_code . _Assembly.Number_of_components 9 _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 'not present' _Assembly.Molecular_mass 23860.161 _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 . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 2 entity_1_2 1 $entity_1 B B yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 3 entity_1_3 1 $entity_1 C C yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 4 entity_1_4 1 $entity_1 D D yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 5 entity_1_5 1 $entity_1 E E yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 6 entity_1_6 1 $entity_1 F F yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 7 entity_1_7 1 $entity_1 G G yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 8 entity_1_8 1 $entity_1 H H yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 9 entity_1_9 1 $entity_1 I I yes . . . . Abeta40,Beta-APP40 ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; 36715 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 GLN 1 . A 1 GLN . start . . 36715 1 . 1 1 10 VAL 10 . A 10 VAL . middle . . 36715 1 . 1 1 11 GLY 11 . A 11 GLY . middle no . 36715 1 . 1 1 12 SER 12 . A 12 SER . middle . . 36715 1 . 1 1 13 ASN 13 . A 13 ASN . middle . . 36715 1 . 1 1 14 LYS 14 . A 14 LYS . middle . . 36715 1 . 1 1 15 GLY 15 . A 15 GLY . middle no . 36715 1 . 1 1 16 ALA 16 . A 16 ALA . middle . . 36715 1 . 1 1 17 ILE 17 . A 17 ILE . middle . . 36715 1 . 1 1 18 ILE 18 . A 18 ILE . middle . . 36715 1 . 1 1 19 GLY 19 . A 19 GLY . middle no . 36715 1 . 1 1 2 LYS 2 . A 2 LYS . middle . . 36715 1 . 1 1 20 LEU 20 . A 20 LEU . middle . . 36715 1 . 1 1 21 MET 21 . A 21 MET . middle . . 36715 1 . 1 1 22 VAL 22 . A 22 VAL . middle . . 36715 1 . 1 1 23 GLY 23 . A 23 GLY . middle no . 36715 1 . 1 1 24 GLY 24 . A 24 GLY . middle no . 36715 1 . 1 1 25 VAL 25 . A 25 VAL . middle . . 36715 1 . 1 1 26 VAL 26 . A 26 VAL . end . . 36715 1 . 1 1 3 LEU 3 . A 3 LEU . middle . . 36715 1 . 1 1 4 VAL 4 . A 4 VAL . middle . . 36715 1 . 1 1 5 PHE 5 . A 5 PHE . middle . . 36715 1 . 1 1 6 PHE 6 . A 6 PHE . middle . . 36715 1 . 1 1 7 ALA 7 . A 7 ALA . middle . . 36715 1 . 1 1 8 GLU 8 . A 8 GLU . middle . . 36715 1 . 1 1 9 ASP 9 . A 9 ASP . middle . . 36715 1 . 2 1 1 GLN 1 . B 1 GLN . start . . 36715 1 . 2 1 10 VAL 10 . B 10 VAL . middle . . 36715 1 . 2 1 11 GLY 11 . B 11 GLY . middle no . 36715 1 . 2 1 12 SER 12 . B 12 SER . middle . . 36715 1 . 2 1 13 ASN 13 . B 13 ASN . middle . . 36715 1 . 2 1 14 LYS 14 . B 14 LYS . middle . . 36715 1 . 2 1 15 GLY 15 . B 15 GLY . middle no . 36715 1 . 2 1 16 ALA 16 . B 16 ALA . middle . . 36715 1 . 2 1 17 ILE 17 . B 17 ILE . middle . . 36715 1 . 2 1 18 ILE 18 . B 18 ILE . middle . . 36715 1 . 2 1 19 GLY 19 . B 19 GLY . middle no . 36715 1 . 2 1 2 LYS 2 . B 2 LYS . middle . . 36715 1 . 2 1 20 LEU 20 . B 20 LEU . middle . . 36715 1 . 2 1 21 MET 21 . B 21 MET . middle . . 36715 1 . 2 1 22 VAL 22 . B 22 VAL . middle . . 36715 1 . 2 1 23 GLY 23 . B 23 GLY . middle no . 36715 1 . 2 1 24 GLY 24 . B 24 GLY . middle no . 36715 1 . 2 1 25 VAL 25 . B 25 VAL . middle . . 36715 1 . 2 1 26 VAL 26 . B 26 VAL . end . . 36715 1 . 2 1 3 LEU 3 . B 3 LEU . middle . . 36715 1 . 2 1 4 VAL 4 . B 4 VAL . middle . . 36715 1 . 2 1 5 PHE 5 . B 5 PHE . middle . . 36715 1 . 2 1 6 PHE 6 . B 6 PHE . middle . . 36715 1 . 2 1 7 ALA 7 . B 7 ALA . middle . . 36715 1 . 2 1 8 GLU 8 . B 8 GLU . middle . . 36715 1 . 2 1 9 ASP 9 . B 9 ASP . middle . . 36715 1 . 3 1 1 GLN 1 . C 1 GLN . start . . 36715 1 . 3 1 10 VAL 10 . C 10 VAL . middle . . 36715 1 . 3 1 11 GLY 11 . C 11 GLY . middle no . 36715 1 . 3 1 12 SER 12 . C 12 SER . middle . . 36715 1 . 3 1 13 ASN 13 . C 13 ASN . middle . . 36715 1 . 3 1 14 LYS 14 . C 14 LYS . middle . . 36715 1 . 3 1 15 GLY 15 . C 15 GLY . middle no . 36715 1 . 3 1 16 ALA 16 . C 16 ALA . middle . . 36715 1 . 3 1 17 ILE 17 . C 17 ILE . middle . . 36715 1 . 3 1 18 ILE 18 . C 18 ILE . middle . . 36715 1 . 3 1 19 GLY 19 . C 19 GLY . middle no . 36715 1 . 3 1 2 LYS 2 . C 2 LYS . middle . . 36715 1 . 3 1 20 LEU 20 . C 20 LEU . middle . . 36715 1 . 3 1 21 MET 21 . C 21 MET . middle . . 36715 1 . 3 1 22 VAL 22 . C 22 VAL . middle . . 36715 1 . 3 1 23 GLY 23 . C 23 GLY . middle no . 36715 1 . 3 1 24 GLY 24 . C 24 GLY . middle no . 36715 1 . 3 1 25 VAL 25 . C 25 VAL . middle . . 36715 1 . 3 1 26 VAL 26 . C 26 VAL . end . . 36715 1 . 3 1 3 LEU 3 . C 3 LEU . middle . . 36715 1 . 3 1 4 VAL 4 . C 4 VAL . middle . . 36715 1 . 3 1 5 PHE 5 . C 5 PHE . middle . . 36715 1 . 3 1 6 PHE 6 . C 6 PHE . middle . . 36715 1 . 3 1 7 ALA 7 . C 7 ALA . middle . . 36715 1 . 3 1 8 GLU 8 . C 8 GLU . middle . . 36715 1 . 3 1 9 ASP 9 . C 9 ASP . middle . . 36715 1 . 4 1 1 GLN 1 . D 1 GLN . start . . 36715 1 . 4 1 10 VAL 10 . D 10 VAL . middle . . 36715 1 . 4 1 11 GLY 11 . D 11 GLY . middle no . 36715 1 . 4 1 12 SER 12 . D 12 SER . middle . . 36715 1 . 4 1 13 ASN 13 . D 13 ASN . middle . . 36715 1 . 4 1 14 LYS 14 . D 14 LYS . middle . . 36715 1 . 4 1 15 GLY 15 . D 15 GLY . middle no . 36715 1 . 4 1 16 ALA 16 . D 16 ALA . middle . . 36715 1 . 4 1 17 ILE 17 . D 17 ILE . middle . . 36715 1 . 4 1 18 ILE 18 . D 18 ILE . middle . . 36715 1 . 4 1 19 GLY 19 . D 19 GLY . middle no . 36715 1 . 4 1 2 LYS 2 . D 2 LYS . middle . . 36715 1 . 4 1 20 LEU 20 . D 20 LEU . middle . . 36715 1 . 4 1 21 MET 21 . D 21 MET . middle . . 36715 1 . 4 1 22 VAL 22 . D 22 VAL . middle . . 36715 1 . 4 1 23 GLY 23 . D 23 GLY . middle no . 36715 1 . 4 1 24 GLY 24 . D 24 GLY . middle no . 36715 1 . 4 1 25 VAL 25 . D 25 VAL . middle . . 36715 1 . 4 1 26 VAL 26 . D 26 VAL . end . . 36715 1 . 4 1 3 LEU 3 . D 3 LEU . middle . . 36715 1 . 4 1 4 VAL 4 . D 4 VAL . middle . . 36715 1 . 4 1 5 PHE 5 . D 5 PHE . middle . . 36715 1 . 4 1 6 PHE 6 . D 6 PHE . middle . . 36715 1 . 4 1 7 ALA 7 . D 7 ALA . middle . . 36715 1 . 4 1 8 GLU 8 . D 8 GLU . middle . . 36715 1 . 4 1 9 ASP 9 . D 9 ASP . middle . . 36715 1 . 5 1 1 GLN 1 . E 1 GLN . start . . 36715 1 . 5 1 10 VAL 10 . E 10 VAL . middle . . 36715 1 . 5 1 11 GLY 11 . E 11 GLY . middle no . 36715 1 . 5 1 12 SER 12 . E 12 SER . middle . . 36715 1 . 5 1 13 ASN 13 . E 13 ASN . middle . . 36715 1 . 5 1 14 LYS 14 . E 14 LYS . middle . . 36715 1 . 5 1 15 GLY 15 . E 15 GLY . middle no . 36715 1 . 5 1 16 ALA 16 . E 16 ALA . middle . . 36715 1 . 5 1 17 ILE 17 . E 17 ILE . middle . . 36715 1 . 5 1 18 ILE 18 . E 18 ILE . middle . . 36715 1 . 5 1 19 GLY 19 . E 19 GLY . middle no . 36715 1 . 5 1 2 LYS 2 . E 2 LYS . middle . . 36715 1 . 5 1 20 LEU 20 . E 20 LEU . middle . . 36715 1 . 5 1 21 MET 21 . E 21 MET . middle . . 36715 1 . 5 1 22 VAL 22 . E 22 VAL . middle . . 36715 1 . 5 1 23 GLY 23 . E 23 GLY . middle no . 36715 1 . 5 1 24 GLY 24 . E 24 GLY . middle no . 36715 1 . 5 1 25 VAL 25 . E 25 VAL . middle . . 36715 1 . 5 1 26 VAL 26 . E 26 VAL . end . . 36715 1 . 5 1 3 LEU 3 . E 3 LEU . middle . . 36715 1 . 5 1 4 VAL 4 . E 4 VAL . middle . . 36715 1 . 5 1 5 PHE 5 . E 5 PHE . middle . . 36715 1 . 5 1 6 PHE 6 . E 6 PHE . middle . . 36715 1 . 5 1 7 ALA 7 . E 7 ALA . middle . . 36715 1 . 5 1 8 GLU 8 . E 8 GLU . middle . . 36715 1 . 5 1 9 ASP 9 . E 9 ASP . middle . . 36715 1 . 6 1 1 GLN 1 . F 1 GLN . start . . 36715 1 . 6 1 10 VAL 10 . F 10 VAL . middle . . 36715 1 . 6 1 11 GLY 11 . F 11 GLY . middle no . 36715 1 . 6 1 12 SER 12 . F 12 SER . middle . . 36715 1 . 6 1 13 ASN 13 . F 13 ASN . middle . . 36715 1 . 6 1 14 LYS 14 . F 14 LYS . middle . . 36715 1 . 6 1 15 GLY 15 . F 15 GLY . middle no . 36715 1 . 6 1 16 ALA 16 . F 16 ALA . middle . . 36715 1 . 6 1 17 ILE 17 . F 17 ILE . middle . . 36715 1 . 6 1 18 ILE 18 . F 18 ILE . middle . . 36715 1 . 6 1 19 GLY 19 . F 19 GLY . middle no . 36715 1 . 6 1 2 LYS 2 . F 2 LYS . middle . . 36715 1 . 6 1 20 LEU 20 . F 20 LEU . middle . . 36715 1 . 6 1 21 MET 21 . F 21 MET . middle . . 36715 1 . 6 1 22 VAL 22 . F 22 VAL . middle . . 36715 1 . 6 1 23 GLY 23 . F 23 GLY . middle no . 36715 1 . 6 1 24 GLY 24 . F 24 GLY . middle no . 36715 1 . 6 1 25 VAL 25 . F 25 VAL . middle . . 36715 1 . 6 1 26 VAL 26 . F 26 VAL . end . . 36715 1 . 6 1 3 LEU 3 . F 3 LEU . middle . . 36715 1 . 6 1 4 VAL 4 . F 4 VAL . middle . . 36715 1 . 6 1 5 PHE 5 . F 5 PHE . middle . . 36715 1 . 6 1 6 PHE 6 . F 6 PHE . middle . . 36715 1 . 6 1 7 ALA 7 . F 7 ALA . middle . . 36715 1 . 6 1 8 GLU 8 . F 8 GLU . middle . . 36715 1 . 6 1 9 ASP 9 . F 9 ASP . middle . . 36715 1 . 7 1 1 GLN 1 . G 1 GLN . start . . 36715 1 . 7 1 10 VAL 10 . G 10 VAL . middle . . 36715 1 . 7 1 11 GLY 11 . G 11 GLY . middle no . 36715 1 . 7 1 12 SER 12 . G 12 SER . middle . . 36715 1 . 7 1 13 ASN 13 . G 13 ASN . middle . . 36715 1 . 7 1 14 LYS 14 . G 14 LYS . middle . . 36715 1 . 7 1 15 GLY 15 . G 15 GLY . middle no . 36715 1 . 7 1 16 ALA 16 . G 16 ALA . middle . . 36715 1 . 7 1 17 ILE 17 . G 17 ILE . middle . . 36715 1 . 7 1 18 ILE 18 . G 18 ILE . middle . . 36715 1 . 7 1 19 GLY 19 . G 19 GLY . middle no . 36715 1 . 7 1 2 LYS 2 . G 2 LYS . middle . . 36715 1 . 7 1 20 LEU 20 . G 20 LEU . middle . . 36715 1 . 7 1 21 MET 21 . G 21 MET . middle . . 36715 1 . 7 1 22 VAL 22 . G 22 VAL . middle . . 36715 1 . 7 1 23 GLY 23 . G 23 GLY . middle no . 36715 1 . 7 1 24 GLY 24 . G 24 GLY . middle no . 36715 1 . 7 1 25 VAL 25 . G 25 VAL . middle . . 36715 1 . 7 1 26 VAL 26 . G 26 VAL . end . . 36715 1 . 7 1 3 LEU 3 . G 3 LEU . middle . . 36715 1 . 7 1 4 VAL 4 . G 4 VAL . middle . . 36715 1 . 7 1 5 PHE 5 . G 5 PHE . middle . . 36715 1 . 7 1 6 PHE 6 . G 6 PHE . middle . . 36715 1 . 7 1 7 ALA 7 . G 7 ALA . middle . . 36715 1 . 7 1 8 GLU 8 . G 8 GLU . middle . . 36715 1 . 7 1 9 ASP 9 . G 9 ASP . middle . . 36715 1 . 8 1 1 GLN 1 . H 1 GLN . start . . 36715 1 . 8 1 10 VAL 10 . H 10 VAL . middle . . 36715 1 . 8 1 11 GLY 11 . H 11 GLY . middle no . 36715 1 . 8 1 12 SER 12 . H 12 SER . middle . . 36715 1 . 8 1 13 ASN 13 . H 13 ASN . middle . . 36715 1 . 8 1 14 LYS 14 . H 14 LYS . middle . . 36715 1 . 8 1 15 GLY 15 . H 15 GLY . middle no . 36715 1 . 8 1 16 ALA 16 . H 16 ALA . middle . . 36715 1 . 8 1 17 ILE 17 . H 17 ILE . middle . . 36715 1 . 8 1 18 ILE 18 . H 18 ILE . middle . . 36715 1 . 8 1 19 GLY 19 . H 19 GLY . middle no . 36715 1 . 8 1 2 LYS 2 . H 2 LYS . middle . . 36715 1 . 8 1 20 LEU 20 . H 20 LEU . middle . . 36715 1 . 8 1 21 MET 21 . H 21 MET . middle . . 36715 1 . 8 1 22 VAL 22 . H 22 VAL . middle . . 36715 1 . 8 1 23 GLY 23 . H 23 GLY . middle no . 36715 1 . 8 1 24 GLY 24 . H 24 GLY . middle no . 36715 1 . 8 1 25 VAL 25 . H 25 VAL . middle . . 36715 1 . 8 1 26 VAL 26 . H 26 VAL . end . . 36715 1 . 8 1 3 LEU 3 . H 3 LEU . middle . . 36715 1 . 8 1 4 VAL 4 . H 4 VAL . middle . . 36715 1 . 8 1 5 PHE 5 . H 5 PHE . middle . . 36715 1 . 8 1 6 PHE 6 . H 6 PHE . middle . . 36715 1 . 8 1 7 ALA 7 . H 7 ALA . middle . . 36715 1 . 8 1 8 GLU 8 . H 8 GLU . middle . . 36715 1 . 8 1 9 ASP 9 . H 9 ASP . middle . . 36715 1 . 9 1 1 GLN 1 . I 1 GLN . start . . 36715 1 . 9 1 10 VAL 10 . I 10 VAL . middle . . 36715 1 . 9 1 11 GLY 11 . I 11 GLY . middle no . 36715 1 . 9 1 12 SER 12 . I 12 SER . middle . . 36715 1 . 9 1 13 ASN 13 . I 13 ASN . middle . . 36715 1 . 9 1 14 LYS 14 . I 14 LYS . middle . . 36715 1 . 9 1 15 GLY 15 . I 15 GLY . middle no . 36715 1 . 9 1 16 ALA 16 . I 16 ALA . middle . . 36715 1 . 9 1 17 ILE 17 . I 17 ILE . middle . . 36715 1 . 9 1 18 ILE 18 . I 18 ILE . middle . . 36715 1 . 9 1 19 GLY 19 . I 19 GLY . middle no . 36715 1 . 9 1 2 LYS 2 . I 2 LYS . middle . . 36715 1 . 9 1 20 LEU 20 . I 20 LEU . middle . . 36715 1 . 9 1 21 MET 21 . I 21 MET . middle . . 36715 1 . 9 1 22 VAL 22 . I 22 VAL . middle . . 36715 1 . 9 1 23 GLY 23 . I 23 GLY . middle no . 36715 1 . 9 1 24 GLY 24 . I 24 GLY . middle no . 36715 1 . 9 1 25 VAL 25 . I 25 VAL . middle . . 36715 1 . 9 1 26 VAL 26 . I 26 VAL . end . . 36715 1 . 9 1 3 LEU 3 . I 3 LEU . middle . . 36715 1 . 9 1 4 VAL 4 . I 4 VAL . middle . . 36715 1 . 9 1 5 PHE 5 . I 5 PHE . middle . . 36715 1 . 9 1 6 PHE 6 . I 6 PHE . middle . . 36715 1 . 9 1 7 ALA 7 . I 7 ALA . middle . . 36715 1 . 9 1 8 GLU 8 . I 8 GLU . middle . . 36715 1 . 9 1 9 ASP 9 . I 9 ASP . middle . . 36715 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36715 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Amyloid-beta protein 40' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,..,I _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; QKLVFFAEDVGSNKGAIIGL MVGGVV ; _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 234 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2651.129 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The Abeta 40 protein contains 40 residues totally but here we only show 15-40 sequence (26 residues) which were observed in the SSNMR spectra and finally included in the fibril structure calculation. The first Q residue in the sequence we uploaded is actually Q15 in the proprotein sequence, and other amino acids have similar correspondence. ; _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 Abeta40,Beta-APP40 common 36715 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 1 GLN . 36715 1 2 2 LYS . 36715 1 3 3 LEU . 36715 1 4 4 VAL . 36715 1 5 5 PHE . 36715 1 6 6 PHE . 36715 1 7 7 ALA . 36715 1 8 8 GLU . 36715 1 9 9 ASP . 36715 1 10 10 VAL . 36715 1 11 11 GLY . 36715 1 12 12 SER . 36715 1 13 13 ASN . 36715 1 14 14 LYS . 36715 1 15 15 GLY . 36715 1 16 16 ALA . 36715 1 17 17 ILE . 36715 1 18 18 ILE . 36715 1 19 19 GLY . 36715 1 20 20 LEU . 36715 1 21 21 MET . 36715 1 22 22 VAL . 36715 1 23 23 GLY . 36715 1 24 24 GLY . 36715 1 25 25 VAL . 36715 1 26 26 VAL . 36715 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 . GLN 1 1 36715 1 . LYS 2 2 36715 1 . LEU 3 3 36715 1 . VAL 4 4 36715 1 . PHE 5 5 36715 1 . PHE 6 6 36715 1 . ALA 7 7 36715 1 . GLU 8 8 36715 1 . ASP 9 9 36715 1 . VAL 10 10 36715 1 . GLY 11 11 36715 1 . SER 12 12 36715 1 . ASN 13 13 36715 1 . LYS 14 14 36715 1 . GLY 15 15 36715 1 . ALA 16 16 36715 1 . ILE 17 17 36715 1 . ILE 18 18 36715 1 . GLY 19 19 36715 1 . LEU 20 20 36715 1 . MET 21 21 36715 1 . VAL 22 22 36715 1 . GLY 23 23 36715 1 . GLY 24 24 36715 1 . VAL 25 25 36715 1 . VAL 26 26 36715 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36715 _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 . . . Metazoa Homo sapiens . . . . . . . . . . . 'APP, A4, AD1' . 36715 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 36715 _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' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36715 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36715 _Sample.ID 1 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w uniformly labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 1 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36715 _Sample.ID 2 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w uniformly diluted labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' 'uniformly diluted labelled' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 2 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36715 _Sample.ID 3 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w 15N uniformly and [2-13C]-Gly labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' '15N uniformly and [2-13C]-Gly labelled' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 3 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36715 _Sample.ID 4 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w 15N uniformly and [2-13C]-Gly diluted labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' '15N uniformly and [2-13C]-Gly diluted labelled' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 4 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 36715 _Sample.ID 5 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w [1, 3-13C2]-Gly labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' '[1, 3-13C2]-Gly labelled' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 5 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 36715 _Sample.ID 6 _Sample.Name . _Sample.Type 'fibrous protein' _Sample.Sub_type . _Sample.Details '30 % w/w [1, 3-13C2]-Gly labelled Protein (abeta40 fibril), water' _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 'Protein (abeta40 fibril)' '[1, 3-13C2]-Gly labelled' 1 $assembly 1 $entity_1 . protein 30 . . '% w/w' . . . . 36715 6 2 H2O 'natural abundance' . . . . . solvent 50 . . '% w/w' . . . . 36715 6 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 36715 _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 36715 1 pH 7.4 . pH 36715 1 pressure 1 . atm 36715 1 temperature 273 . K 36715 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36715 _Software.ID 1 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36715 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36715 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36715 _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' . . 36715 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36715 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36715 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36715 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36715 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36715 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36715 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 800 . . . 36715 1 stop_ 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 36715 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DARR' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 2 '2D DARR' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 3 '2D DARR' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 4 '2D DARR' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 5 '2D DARR' . . . . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 6 '2D TEDOR' . . . . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 7 '2D NCA' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 8 '3D NCACX' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 9 '3D NCOCX' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 1 10 '3D NCACX' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36715 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 36715 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36715 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36715 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 36715 _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 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D DARR' 1 $sample_1 isotropic 36715 1 2 '2D DARR' 2 $sample_2 isotropic 36715 1 3 '2D DARR' 3 $sample_3 isotropic 36715 1 4 '2D DARR' 4 $sample_4 isotropic 36715 1 5 '2D DARR' 5 $sample_5 isotropic 36715 1 6 '2D TEDOR' 6 $sample_6 isotropic 36715 1 7 '2D NCA' 1 $sample_1 isotropic 36715 1 8 '3D NCACX' 1 $sample_1 isotropic 36715 1 9 '3D NCOCX' 1 $sample_1 isotropic 36715 1 10 '3D NCACX' 1 $sample_1 isotropic 36715 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 LYS C C 13 173.7 0.2 . 1 . . . . A 2 LYS C . 36715 1 2 . 1 . 1 2 2 LYS CA C 13 57.4 0.2 . 1 . . . . A 2 LYS CA . 36715 1 3 . 1 . 1 2 2 LYS CB C 13 36.2 0.2 . 1 . . . . A 2 LYS CB . 36715 1 4 . 1 . 1 2 2 LYS CG C 13 25.9 0.2 . 1 . . . . A 2 LYS CG . 36715 1 5 . 1 . 1 2 2 LYS N N 15 128.9 0.5 . 1 . . . . A 2 LYS N . 36715 1 6 . 1 . 1 3 3 LEU C C 13 175.9 0.2 . 1 . . . . A 3 LEU C . 36715 1 7 . 1 . 1 3 3 LEU CA C 13 55.0 0.2 . 1 . . . . A 3 LEU CA . 36715 1 8 . 1 . 1 3 3 LEU CB C 13 46.6 0.2 . 1 . . . . A 3 LEU CB . 36715 1 9 . 1 . 1 3 3 LEU CD1 C 13 27.8 0.2 . . . . . . A 3 LEU CD1 . 36715 1 10 . 1 . 1 3 3 LEU CD2 C 13 23.5 0.2 . . . . . . A 3 LEU CD2 . 36715 1 11 . 1 . 1 3 3 LEU CG C 13 31.6 0.2 . 1 . . . . A 3 LEU CG . 36715 1 12 . 1 . 1 3 3 LEU N N 15 129.4 0.5 . 1 . . . . A 3 LEU N . 36715 1 13 . 1 . 1 4 4 VAL C C 13 172.7 0.2 . 1 . . . . A 4 VAL C . 36715 1 14 . 1 . 1 4 4 VAL CA C 13 60.2 0.2 . 1 . . . . A 4 VAL CA . 36715 1 15 . 1 . 1 4 4 VAL CB C 13 36.2 0.2 . 1 . . . . A 4 VAL CB . 36715 1 16 . 1 . 1 4 4 VAL CG1 C 13 21.3 0.2 . 2 . . . . A 4 VAL CG1 . 36715 1 17 . 1 . 1 4 4 VAL CG2 C 13 21.3 0.2 . 2 . . . . A 4 VAL CG2 . 36715 1 18 . 1 . 1 4 4 VAL N N 15 119.6 0.5 . 1 . . . . A 4 VAL N . 36715 1 19 . 1 . 1 5 5 PHE C C 13 173.3 0.2 . 1 . . . . A 5 PHE C . 36715 1 20 . 1 . 1 5 5 PHE CA C 13 57.0 0.2 . 1 . . . . A 5 PHE CA . 36715 1 21 . 1 . 1 5 5 PHE CB C 13 43.2 0.2 . 1 . . . . A 5 PHE CB . 36715 1 22 . 1 . 1 5 5 PHE N N 15 130.9 0.5 . 1 . . . . A 5 PHE N . 36715 1 23 . 1 . 1 6 6 PHE C C 13 173.1 0.2 . 1 . . . . A 6 PHE C . 36715 1 24 . 1 . 1 6 6 PHE CA C 13 57.2 0.2 . 1 . . . . A 6 PHE CA . 36715 1 25 . 1 . 1 6 6 PHE CB C 13 43.0 0.2 . 1 . . . . A 6 PHE CB . 36715 1 26 . 1 . 1 6 6 PHE N N 15 131.4 0.5 . 1 . . . . A 6 PHE N . 36715 1 27 . 1 . 1 7 7 ALA C C 13 176.8 0.2 . 1 . . . . A 7 ALA C . 36715 1 28 . 1 . 1 7 7 ALA CA C 13 49.6 0.2 . 1 . . . . A 7 ALA CA . 36715 1 29 . 1 . 1 7 7 ALA CB C 13 22.7 0.2 . 1 . . . . A 7 ALA CB . 36715 1 30 . 1 . 1 7 7 ALA N N 15 124.2 0.5 . 1 . . . . A 7 ALA N . 36715 1 31 . 1 . 1 8 8 GLU C C 13 176.2 0.2 . 1 . . . . A 8 GLU C . 36715 1 32 . 1 . 1 8 8 GLU CA C 13 54.5 0.2 . 1 . . . . A 8 GLU CA . 36715 1 33 . 1 . 1 8 8 GLU CB C 13 27.0 0.2 . 1 . . . . A 8 GLU CB . 36715 1 34 . 1 . 1 8 8 GLU CD C 13 182.3 0.2 . 1 . . . . A 8 GLU CD . 36715 1 35 . 1 . 1 8 8 GLU CG C 13 36.3 0.2 . 1 . . . . A 8 GLU CG . 36715 1 36 . 1 . 1 8 8 GLU N N 15 118.3 0.5 . 1 . . . . A 8 GLU N . 36715 1 37 . 1 . 1 9 9 ASP C C 13 177.7 0.2 . 1 . . . . A 9 ASP C . 36715 1 38 . 1 . 1 9 9 ASP CA C 13 55.5 0.2 . 1 . . . . A 9 ASP CA . 36715 1 39 . 1 . 1 9 9 ASP CB C 13 40.3 0.2 . 1 . . . . A 9 ASP CB . 36715 1 40 . 1 . 1 9 9 ASP CG C 13 179.5 0.2 . 1 . . . . A 9 ASP CG . 36715 1 41 . 1 . 1 9 9 ASP N N 15 124.7 0.5 . 1 . . . . A 9 ASP N . 36715 1 42 . 1 . 1 10 10 VAL C C 13 174.7 0.2 . 1 . . . . A 10 VAL C . 36715 1 43 . 1 . 1 10 10 VAL CA C 13 60.2 0.2 . 1 . . . . A 10 VAL CA . 36715 1 44 . 1 . 1 10 10 VAL CB C 13 33.0 0.2 . 1 . . . . A 10 VAL CB . 36715 1 45 . 1 . 1 10 10 VAL CG1 C 13 23.0 0.2 . . . . . . A 10 VAL CG1 . 36715 1 46 . 1 . 1 10 10 VAL CG2 C 13 20.1 0.2 . . . . . . A 10 VAL CG2 . 36715 1 47 . 1 . 1 10 10 VAL N N 15 128.1 0.5 . 1 . . . . A 10 VAL N . 36715 1 48 . 1 . 1 11 11 GLY C C 13 173.6 0.2 . 1 . . . . A 11 GLY C . 36715 1 49 . 1 . 1 11 11 GLY CA C 13 45.7 0.2 . 1 . . . . A 11 GLY CA . 36715 1 50 . 1 . 1 11 11 GLY N N 15 113.1 0.5 . 1 . . . . A 11 GLY N . 36715 1 51 . 1 . 1 12 12 SER C C 13 173.9 0.2 . 1 . . . . A 12 SER C . 36715 1 52 . 1 . 1 12 12 SER CA C 13 59.2 0.2 . 1 . . . . A 12 SER CA . 36715 1 53 . 1 . 1 12 12 SER CB C 13 60.8 0.2 . 1 . . . . A 12 SER CB . 36715 1 54 . 1 . 1 12 12 SER N N 15 108.6 0.5 . 1 . . . . A 12 SER N . 36715 1 55 . 1 . 1 13 13 ASN C C 13 175.0 0.2 . 1 . . . . A 13 ASN C . 36715 1 56 . 1 . 1 13 13 ASN CA C 13 53.6 0.2 . 1 . . . . A 13 ASN CA . 36715 1 57 . 1 . 1 13 13 ASN CB C 13 40.4 0.2 . 1 . . . . A 13 ASN CB . 36715 1 58 . 1 . 1 13 13 ASN CG C 13 176.5 0.2 . 1 . . . . A 13 ASN CG . 36715 1 59 . 1 . 1 13 13 ASN N N 15 118.4 0.5 . 1 . . . . A 13 ASN N . 36715 1 60 . 1 . 1 14 14 LYS C C 13 176.7 0.2 . 1 . . . . A 14 LYS C . 36715 1 61 . 1 . 1 14 14 LYS CA C 13 54.4 0.2 . 1 . . . . A 14 LYS CA . 36715 1 62 . 1 . 1 14 14 LYS CB C 13 35.4 0.2 . 1 . . . . A 14 LYS CB . 36715 1 63 . 1 . 1 14 14 LYS CD C 13 30.3 0.2 . 1 . . . . A 14 LYS CD . 36715 1 64 . 1 . 1 14 14 LYS CE C 13 42.2 0.2 . 1 . . . . A 14 LYS CE . 36715 1 65 . 1 . 1 14 14 LYS CG C 13 25.4 0.2 . 1 . . . . A 14 LYS CG . 36715 1 66 . 1 . 1 14 14 LYS N N 15 123.0 0.5 . 1 . . . . A 14 LYS N . 36715 1 67 . 1 . 1 15 15 GLY C C 13 172.5 0.2 . 1 . . . . A 15 GLY C . 36715 1 68 . 1 . 1 15 15 GLY CA C 13 47.7 0.2 . 1 . . . . A 15 GLY CA . 36715 1 69 . 1 . 1 15 15 GLY N N 15 118.7 0.5 . 1 . . . . A 15 GLY N . 36715 1 70 . 1 . 1 16 16 ALA C C 13 175.3 0.2 . 1 . . . . A 16 ALA C . 36715 1 71 . 1 . 1 16 16 ALA CA C 13 49.9 0.2 . 1 . . . . A 16 ALA CA . 36715 1 72 . 1 . 1 16 16 ALA CB C 13 22.5 0.2 . 1 . . . . A 16 ALA CB . 36715 1 73 . 1 . 1 16 16 ALA N N 15 121.2 0.5 . 1 . . . . A 16 ALA N . 36715 1 74 . 1 . 1 17 17 ILE C C 13 174.6 0.2 . 1 . . . . A 17 ILE C . 36715 1 75 . 1 . 1 17 17 ILE CA C 13 60.0 0.2 . 1 . . . . A 17 ILE CA . 36715 1 76 . 1 . 1 17 17 ILE CB C 13 40.6 0.2 . 1 . . . . A 17 ILE CB . 36715 1 77 . 1 . 1 17 17 ILE CD1 C 13 13.5 0.2 . 1 . . . . A 17 ILE CD1 . 36715 1 78 . 1 . 1 17 17 ILE CG1 C 13 27.1 0.2 . 1 . . . . A 17 ILE CG1 . 36715 1 79 . 1 . 1 17 17 ILE CG2 C 13 17.8 0.2 . 1 . . . . A 17 ILE CG2 . 36715 1 80 . 1 . 1 17 17 ILE N N 15 121.5 0.5 . 1 . . . . A 17 ILE N . 36715 1 81 . 1 . 1 18 18 ILE C C 13 175.3 0.2 . 1 . . . . A 18 ILE C . 36715 1 82 . 1 . 1 18 18 ILE CA C 13 58.4 0.2 . 1 . . . . A 18 ILE CA . 36715 1 83 . 1 . 1 18 18 ILE CB C 13 41.7 0.2 . 1 . . . . A 18 ILE CB . 36715 1 84 . 1 . 1 18 18 ILE CD1 C 13 14.6 0.2 . 1 . . . . A 18 ILE CD1 . 36715 1 85 . 1 . 1 18 18 ILE CG1 C 13 27.5 0.2 . 1 . . . . A 18 ILE CG1 . 36715 1 86 . 1 . 1 18 18 ILE CG2 C 13 17.4 0.2 . 1 . . . . A 18 ILE CG2 . 36715 1 87 . 1 . 1 18 18 ILE N N 15 128.1 0.5 . 1 . . . . A 18 ILE N . 36715 1 88 . 1 . 1 19 19 GLY C C 13 173.2 0.2 . 1 . . . . A 19 GLY C . 36715 1 89 . 1 . 1 19 19 GLY CA C 13 48.4 0.2 . 1 . . . . A 19 GLY CA . 36715 1 90 . 1 . 1 19 19 GLY N N 15 116.9 0.5 . 1 . . . . A 19 GLY N . 36715 1 91 . 1 . 1 20 20 LEU C C 13 174.8 0.2 . 1 . . . . A 20 LEU C . 36715 1 92 . 1 . 1 20 20 LEU CA C 13 54.5 0.2 . 1 . . . . A 20 LEU CA . 36715 1 93 . 1 . 1 20 20 LEU CB C 13 42.4 0.2 . 1 . . . . A 20 LEU CB . 36715 1 94 . 1 . 1 20 20 LEU CD1 C 13 23.4 0.2 . 2 . . . . A 20 LEU CD1 . 36715 1 95 . 1 . 1 20 20 LEU CD2 C 13 23.4 0.2 . 2 . . . . A 20 LEU CD2 . 36715 1 96 . 1 . 1 20 20 LEU CG C 13 28.9 0.2 . 1 . . . . A 20 LEU CG . 36715 1 97 . 1 . 1 20 20 LEU N N 15 123.9 0.5 . 1 . . . . A 20 LEU N . 36715 1 98 . 1 . 1 21 21 MET C C 13 173.7 0.2 . 1 . . . . A 21 MET C . 36715 1 99 . 1 . 1 21 21 MET CA C 13 54.0 0.2 . 1 . . . . A 21 MET CA . 36715 1 100 . 1 . 1 21 21 MET CB C 13 38.7 0.2 . 1 . . . . A 21 MET CB . 36715 1 101 . 1 . 1 21 21 MET CE C 13 17.5 0.2 . 1 . . . . A 21 MET CE . 36715 1 102 . 1 . 1 21 21 MET CG C 13 30.8 0.2 . 1 . . . . A 21 MET CG . 36715 1 103 . 1 . 1 21 21 MET N N 15 125.9 0.5 . 1 . . . . A 21 MET N . 36715 1 104 . 1 . 1 22 22 VAL C C 13 176.0 0.2 . 1 . . . . A 22 VAL C . 36715 1 105 . 1 . 1 22 22 VAL CA C 13 59.1 0.2 . 1 . . . . A 22 VAL CA . 36715 1 106 . 1 . 1 22 22 VAL CB C 13 35.0 0.2 . 1 . . . . A 22 VAL CB . 36715 1 107 . 1 . 1 22 22 VAL CG1 C 13 19.5 0.2 . 2 . . . . A 22 VAL CG1 . 36715 1 108 . 1 . 1 22 22 VAL CG2 C 13 19.5 0.2 . 2 . . . . A 22 VAL CG2 . 36715 1 109 . 1 . 1 22 22 VAL N N 15 122.9 0.5 . 1 . . . . A 22 VAL N . 36715 1 110 . 1 . 1 23 23 GLY C C 13 173.1 0.2 . 1 . . . . A 23 GLY C . 36715 1 111 . 1 . 1 23 23 GLY CA C 13 48.7 0.2 . 1 . . . . A 23 GLY CA . 36715 1 112 . 1 . 1 23 23 GLY N N 15 115.9 0.5 . 1 . . . . A 23 GLY N . 36715 1 113 . 1 . 1 24 24 GLY C C 13 171.4 0.2 . 1 . . . . A 24 GLY C . 36715 1 114 . 1 . 1 24 24 GLY CA C 13 43.9 0.2 . 1 . . . . A 24 GLY CA . 36715 1 115 . 1 . 1 24 24 GLY N N 15 108.0 0.5 . 1 . . . . A 24 GLY N . 36715 1 116 . 1 . 1 25 25 VAL C C 13 173.9 0.2 . 1 . . . . A 25 VAL C . 36715 1 117 . 1 . 1 25 25 VAL CA C 13 61.0 0.2 . 1 . . . . A 25 VAL CA . 36715 1 118 . 1 . 1 25 25 VAL CB C 13 34.5 0.2 . 1 . . . . A 25 VAL CB . 36715 1 119 . 1 . 1 25 25 VAL CG1 C 13 20.7 0.2 . . . . . . A 25 VAL CG1 . 36715 1 120 . 1 . 1 25 25 VAL CG2 C 13 19.6 0.2 . . . . . . A 25 VAL CG2 . 36715 1 121 . 1 . 1 25 25 VAL N N 15 108.0 0.5 . 1 . . . . A 25 VAL N . 36715 1 122 . 1 . 1 26 26 VAL C C 13 180.3 0.2 . 1 . . . . A 26 VAL C . 36715 1 123 . 1 . 1 26 26 VAL CA C 13 61.5 0.2 . 1 . . . . A 26 VAL CA . 36715 1 124 . 1 . 1 26 26 VAL CB C 13 34.7 0.2 . 1 . . . . A 26 VAL CB . 36715 1 125 . 1 . 1 26 26 VAL CG1 C 13 23.5 0.2 . 2 . . . . A 26 VAL CG1 . 36715 1 126 . 1 . 1 26 26 VAL CG2 C 13 23.5 0.2 . 2 . . . . A 26 VAL CG2 . 36715 1 127 . 1 . 1 26 26 VAL N N 15 132.8 0.5 . 1 . . . . A 26 VAL N . 36715 1 stop_ save_