data_18243 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18243 _Entry.Title ; WT AS fibrils (1H detection experiments) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-02-07 _Entry.Accession_date 2012-02-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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.Entry_ID 1 Donghua Zhou . DHZ . 18243 2 Andrew Nieuwkoop . AJN . 18243 3 Gemma Comellas . GC . 18243 4 Chad Rienstra . CMR . 18243 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18243 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 127 18243 '15N chemical shifts' 48 18243 '1H chemical shifts' 49 18243 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 . . 2013-02-12 2012-02-07 update BMRB 'update entry citation' 18243 1 . . 2012-09-24 2012-02-07 original author 'original release' 18243 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18243 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22986689 _Citation.Full_citation . _Citation.Title 'Solid-state NMR analysis of membrane proteins and protein aggregates by proton detected spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 54 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 291 _Citation.Page_last 305 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Donghua Zhou . H. . 18243 1 2 Andrew Nieuwkoop . J. . 18243 1 3 Deborah Berthold . A. . 18243 1 4 Gemma Comellas . . . 18243 1 5 Lindsay Sperling . J. . 18243 1 6 Ming Tang . . . 18243 1 7 Gautam Shah . J. . 18243 1 8 Elliott Brea . J. . 18243 1 9 Luisel Lemkau . R. . 18243 1 10 Chad Rienstra . M. . 18243 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18243 _Assembly.ID 1 _Assembly.Name 'alpha-synuclein fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 alpha-synuclein 1 $alpha-synuclein_fibrils A . yes native no no . . . 18243 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-synuclein_fibrils _Entity.Sf_category entity _Entity.Sf_framecode alpha-synuclein_fibrils _Entity.Entry_ID 18243 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-synuclein_fibrils _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 ; MDVFMKGKSKAKEGVVAAAE KTKQGVAEAAGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 no BMRB 16300 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 2 no BMRB 16302 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 3 no BMRB 16342 . human_a-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 4 no BMRB 16543 . "monomer alpha-synuclein" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 5 no BMRB 16546 . A30P_alpha-synuclein . . . . . 100.00 140 98.57 98.57 2.29e-87 . . . . 18243 1 6 no BMRB 16547 . E46K_alpha-synuclein . . . . . 100.00 140 98.57 99.29 9.36e-88 . . . . 18243 1 7 no BMRB 16548 . A53T_alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18243 1 8 no BMRB 16904 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 9 no BMRB 16939 . WT_alpha-synuclein_fibrils . . . . . 100.00 140 100.00 100.00 1.88e-89 . . . . 18243 1 10 no BMRB 17214 . A30P_alpha-synuclein . . . . . 100.00 140 98.57 98.57 2.29e-87 . . . . 18243 1 11 no BMRB 17498 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 12 no BMRB 17648 . A30P_alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.56e-88 . . . . 18243 1 13 no BMRB 17649 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 8.57e-89 . . . . 18243 1 14 no BMRB 17654 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 100.00 7.94e-89 . . . . 18243 1 15 no BMRB 17665 . aSyn . . . . . 100.00 150 99.29 99.29 7.88e-88 . . . . 18243 1 16 no BMRB 17910 . wild-type_alpha-synuclein_formed_in_phospholipid_vesicles . . . . . 100.00 140 100.00 100.00 1.88e-89 . . . . 18243 1 17 no BMRB 18207 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 8.57e-89 . . . . 18243 1 18 no BMRB 18208 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 100.00 7.94e-89 . . . . 18243 1 19 no BMRB 18857 . alpha_synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 20 no BMRB 18860 . a-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 21 no BMRB 19257 . Alpha-synuclein . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 22 no BMRB 19337 . aSyn . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 23 no BMRB 19338 . aSyn_A53T . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18243 1 24 no BMRB 19344 . aSyn_S87N . . . . . 100.00 140 98.57 99.29 8.12e-88 . . . . 18243 1 25 no BMRB 19345 . aSyn_A53T&S87N . . . . . 100.00 140 97.86 98.57 3.43e-87 . . . . 18243 1 26 no BMRB 19350 . acet_aSyn . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 27 no BMRB 19351 . acet_aSyn_A53T . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18243 1 28 no BMRB 25227 . aSyn-WT . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 29 no BMRB 25228 . H50Q . . . . . 100.00 140 98.57 98.57 3.29e-87 . . . . 18243 1 30 no PDB 1XQ8 . "Human Micelle-Bound Alpha-Synuclein" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 31 no PDB 2KKW . "Slas-Micelle Bound Alpha-Synuclein" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 32 no DBJ BAF82858 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 33 no DBJ BAG73790 . "synuclein, alpha [synthetic construct]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 34 no EMBL CAG33339 . "SNCA [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 35 no EMBL CAG46454 . "SNCA [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 36 no GB AAA16117 . "AD amyloid [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 37 no GB AAC02114 . "NACP/alpha-synuclein [Homo sapiens]" . . . . . 100.00 140 97.86 97.86 7.96e-87 . . . . 18243 1 38 no GB AAG30302 . "SNCA isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 39 no GB AAH13293 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 40 no GB AAI08276 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 41 no REF NP_000336 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 42 no REF NP_001009158 . "alpha-synuclein [Pan troglodytes]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 43 no REF NP_001032222 . "alpha-synuclein [Sus scrofa]" . . . . . 100.00 140 97.14 97.14 2.62e-85 . . . . 18243 1 44 no REF NP_001129014 . "alpha-synuclein [Pongo abelii]" . . . . . 100.00 140 98.57 98.57 2.91e-87 . . . . 18243 1 45 no REF NP_001139526 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 46 no SP P37840 . "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 47 no SP P61139 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 98.57 99.29 4.56e-88 . . . . 18243 1 48 no SP P61140 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 18243 1 49 no SP P61142 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.86 99.29 5.03e-88 . . . . 18243 1 50 no SP P61143 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.86 99.29 5.03e-88 . . . . 18243 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 . MET . 18243 1 2 . ASP . 18243 1 3 . VAL . 18243 1 4 . PHE . 18243 1 5 . MET . 18243 1 6 . LYS . 18243 1 7 . GLY . 18243 1 8 . LYS . 18243 1 9 . SER . 18243 1 10 . LYS . 18243 1 11 . ALA . 18243 1 12 . LYS . 18243 1 13 . GLU . 18243 1 14 . GLY . 18243 1 15 . VAL . 18243 1 16 . VAL . 18243 1 17 . ALA . 18243 1 18 . ALA . 18243 1 19 . ALA . 18243 1 20 . GLU . 18243 1 21 . LYS . 18243 1 22 . THR . 18243 1 23 . LYS . 18243 1 24 . GLN . 18243 1 25 . GLY . 18243 1 26 . VAL . 18243 1 27 . ALA . 18243 1 28 . GLU . 18243 1 29 . ALA . 18243 1 30 . ALA . 18243 1 31 . GLY . 18243 1 32 . LYS . 18243 1 33 . THR . 18243 1 34 . LYS . 18243 1 35 . GLU . 18243 1 36 . GLY . 18243 1 37 . VAL . 18243 1 38 . LEU . 18243 1 39 . TYR . 18243 1 40 . VAL . 18243 1 41 . GLY . 18243 1 42 . SER . 18243 1 43 . LYS . 18243 1 44 . THR . 18243 1 45 . LYS . 18243 1 46 . GLU . 18243 1 47 . GLY . 18243 1 48 . VAL . 18243 1 49 . VAL . 18243 1 50 . HIS . 18243 1 51 . GLY . 18243 1 52 . VAL . 18243 1 53 . ALA . 18243 1 54 . THR . 18243 1 55 . VAL . 18243 1 56 . ALA . 18243 1 57 . GLU . 18243 1 58 . LYS . 18243 1 59 . THR . 18243 1 60 . LYS . 18243 1 61 . GLU . 18243 1 62 . GLN . 18243 1 63 . VAL . 18243 1 64 . THR . 18243 1 65 . ASN . 18243 1 66 . VAL . 18243 1 67 . GLY . 18243 1 68 . GLY . 18243 1 69 . ALA . 18243 1 70 . VAL . 18243 1 71 . VAL . 18243 1 72 . THR . 18243 1 73 . GLY . 18243 1 74 . VAL . 18243 1 75 . THR . 18243 1 76 . ALA . 18243 1 77 . VAL . 18243 1 78 . ALA . 18243 1 79 . GLN . 18243 1 80 . LYS . 18243 1 81 . THR . 18243 1 82 . VAL . 18243 1 83 . GLU . 18243 1 84 . GLY . 18243 1 85 . ALA . 18243 1 86 . GLY . 18243 1 87 . SER . 18243 1 88 . ILE . 18243 1 89 . ALA . 18243 1 90 . ALA . 18243 1 91 . ALA . 18243 1 92 . THR . 18243 1 93 . GLY . 18243 1 94 . PHE . 18243 1 95 . VAL . 18243 1 96 . LYS . 18243 1 97 . LYS . 18243 1 98 . ASP . 18243 1 99 . GLN . 18243 1 100 . LEU . 18243 1 101 . GLY . 18243 1 102 . LYS . 18243 1 103 . ASN . 18243 1 104 . GLU . 18243 1 105 . GLU . 18243 1 106 . GLY . 18243 1 107 . ALA . 18243 1 108 . PRO . 18243 1 109 . GLN . 18243 1 110 . GLU . 18243 1 111 . GLY . 18243 1 112 . ILE . 18243 1 113 . LEU . 18243 1 114 . GLU . 18243 1 115 . ASP . 18243 1 116 . MET . 18243 1 117 . PRO . 18243 1 118 . VAL . 18243 1 119 . ASP . 18243 1 120 . PRO . 18243 1 121 . ASP . 18243 1 122 . ASN . 18243 1 123 . GLU . 18243 1 124 . ALA . 18243 1 125 . TYR . 18243 1 126 . GLU . 18243 1 127 . MET . 18243 1 128 . PRO . 18243 1 129 . SER . 18243 1 130 . GLU . 18243 1 131 . GLU . 18243 1 132 . GLY . 18243 1 133 . TYR . 18243 1 134 . GLN . 18243 1 135 . ASP . 18243 1 136 . TYR . 18243 1 137 . GLU . 18243 1 138 . PRO . 18243 1 139 . GLU . 18243 1 140 . ALA . 18243 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 . MET 1 1 18243 1 . ASP 2 2 18243 1 . VAL 3 3 18243 1 . PHE 4 4 18243 1 . MET 5 5 18243 1 . LYS 6 6 18243 1 . GLY 7 7 18243 1 . LYS 8 8 18243 1 . SER 9 9 18243 1 . LYS 10 10 18243 1 . ALA 11 11 18243 1 . LYS 12 12 18243 1 . GLU 13 13 18243 1 . GLY 14 14 18243 1 . VAL 15 15 18243 1 . VAL 16 16 18243 1 . ALA 17 17 18243 1 . ALA 18 18 18243 1 . ALA 19 19 18243 1 . GLU 20 20 18243 1 . LYS 21 21 18243 1 . THR 22 22 18243 1 . LYS 23 23 18243 1 . GLN 24 24 18243 1 . GLY 25 25 18243 1 . VAL 26 26 18243 1 . ALA 27 27 18243 1 . GLU 28 28 18243 1 . ALA 29 29 18243 1 . ALA 30 30 18243 1 . GLY 31 31 18243 1 . LYS 32 32 18243 1 . THR 33 33 18243 1 . LYS 34 34 18243 1 . GLU 35 35 18243 1 . GLY 36 36 18243 1 . VAL 37 37 18243 1 . LEU 38 38 18243 1 . TYR 39 39 18243 1 . VAL 40 40 18243 1 . GLY 41 41 18243 1 . SER 42 42 18243 1 . LYS 43 43 18243 1 . THR 44 44 18243 1 . LYS 45 45 18243 1 . GLU 46 46 18243 1 . GLY 47 47 18243 1 . VAL 48 48 18243 1 . VAL 49 49 18243 1 . HIS 50 50 18243 1 . GLY 51 51 18243 1 . VAL 52 52 18243 1 . ALA 53 53 18243 1 . THR 54 54 18243 1 . VAL 55 55 18243 1 . ALA 56 56 18243 1 . GLU 57 57 18243 1 . LYS 58 58 18243 1 . THR 59 59 18243 1 . LYS 60 60 18243 1 . GLU 61 61 18243 1 . GLN 62 62 18243 1 . VAL 63 63 18243 1 . THR 64 64 18243 1 . ASN 65 65 18243 1 . VAL 66 66 18243 1 . GLY 67 67 18243 1 . GLY 68 68 18243 1 . ALA 69 69 18243 1 . VAL 70 70 18243 1 . VAL 71 71 18243 1 . THR 72 72 18243 1 . GLY 73 73 18243 1 . VAL 74 74 18243 1 . THR 75 75 18243 1 . ALA 76 76 18243 1 . VAL 77 77 18243 1 . ALA 78 78 18243 1 . GLN 79 79 18243 1 . LYS 80 80 18243 1 . THR 81 81 18243 1 . VAL 82 82 18243 1 . GLU 83 83 18243 1 . GLY 84 84 18243 1 . ALA 85 85 18243 1 . GLY 86 86 18243 1 . SER 87 87 18243 1 . ILE 88 88 18243 1 . ALA 89 89 18243 1 . ALA 90 90 18243 1 . ALA 91 91 18243 1 . THR 92 92 18243 1 . GLY 93 93 18243 1 . PHE 94 94 18243 1 . VAL 95 95 18243 1 . LYS 96 96 18243 1 . LYS 97 97 18243 1 . ASP 98 98 18243 1 . GLN 99 99 18243 1 . LEU 100 100 18243 1 . GLY 101 101 18243 1 . LYS 102 102 18243 1 . ASN 103 103 18243 1 . GLU 104 104 18243 1 . GLU 105 105 18243 1 . GLY 106 106 18243 1 . ALA 107 107 18243 1 . PRO 108 108 18243 1 . GLN 109 109 18243 1 . GLU 110 110 18243 1 . GLY 111 111 18243 1 . ILE 112 112 18243 1 . LEU 113 113 18243 1 . GLU 114 114 18243 1 . ASP 115 115 18243 1 . MET 116 116 18243 1 . PRO 117 117 18243 1 . VAL 118 118 18243 1 . ASP 119 119 18243 1 . PRO 120 120 18243 1 . ASP 121 121 18243 1 . ASN 122 122 18243 1 . GLU 123 123 18243 1 . ALA 124 124 18243 1 . TYR 125 125 18243 1 . GLU 126 126 18243 1 . MET 127 127 18243 1 . PRO 128 128 18243 1 . SER 129 129 18243 1 . GLU 130 130 18243 1 . GLU 131 131 18243 1 . GLY 132 132 18243 1 . TYR 133 133 18243 1 . GLN 134 134 18243 1 . ASP 135 135 18243 1 . TYR 136 136 18243 1 . GLU 137 137 18243 1 . PRO 138 138 18243 1 . GLU 139 139 18243 1 . ALA 140 140 18243 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 18243 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $alpha-synuclein_fibrils . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18243 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 18243 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $alpha-synuclein_fibrils . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . 'LB21 DE3 peT28' . . . . . . 18243 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18243 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alpha-synuclein fibrils' '[U-13C; U-15N; U-2H]' . . 1 $alpha-synuclein_fibrils . . 36 . . % . . . . 18243 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18243 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '75% H2O/25% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'alpha-synuclein fibrils' '[U-13C; U-15N; U-2H]' . . 1 $alpha-synuclein_fibrils . . 36 . . % . . . . 18243 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_1 _Sample_condition_list.Entry_ID 18243 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 18243 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18243 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18243 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18243 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18243 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18243 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18243 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18243 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18243 _NMR_spectrometer_list.ID 1 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 spectrometer_1 Varian INOVA . 750 . . . 18243 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18243 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D CANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 2 '3D CBCANH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 3 '3D CONH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 4 '3D COcaNH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 5 '3D CAcoNH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 6 '3D CBCAcoNH' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 7 '3D CONH' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 8 '3D CANH' no 1 $NMR_spectrometer_expt . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_condition_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18243 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18243 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18243 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'alkane carbons' . . . . ppm 40.48 external direct 1.000 . . . . . . . . . 18243 1 H 1 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect 3.977 . . . . . . . . . 18243 1 N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect 0.403 . . . . . . . . . 18243 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18243 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 '3D CANH' . . . 18243 1 2 '3D CBCANH' . . . 18243 1 3 '3D CONH' . . . 18243 1 4 '3D COcaNH' . . . 18243 1 5 '3D CAcoNH' . . . 18243 1 6 '3D CBCAcoNH' . . . 18243 1 7 '3D CONH' . . . 18243 1 8 '3D CANH' . . . 18243 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 42 42 SER H H 1 8.089 . . 1 . . . . 42 S HN . 18243 1 2 . 1 1 42 42 SER C C 13 171.505 . . 1 . . . . 42 S C . 18243 1 3 . 1 1 42 42 SER CA C 13 58.455 . . 1 . . . . 42 S CA . 18243 1 4 . 1 1 42 42 SER CB C 13 67.198 . . 1 . . . . 42 S CB . 18243 1 5 . 1 1 42 42 SER N N 15 111.739 . . 1 . . . . 42 S N . 18243 1 6 . 1 1 43 43 LYS H H 1 8.811 . . 1 . . . . 43 K HN . 18243 1 7 . 1 1 43 43 LYS C C 13 175.964 . . 1 . . . . 43 K C . 18243 1 8 . 1 1 43 43 LYS CA C 13 54.493 . . 1 . . . . 43 K CA . 18243 1 9 . 1 1 43 43 LYS N N 15 122.492 . . 1 . . . . 43 K N . 18243 1 10 . 1 1 44 44 THR H H 1 8.498 . . 1 . . . . 44 T HN . 18243 1 11 . 1 1 44 44 THR C C 13 175.470 . . 1 . . . . 44 T C . 18243 1 12 . 1 1 44 44 THR CA C 13 59.572 . . 1 . . . . 44 T CA . 18243 1 13 . 1 1 44 44 THR N N 15 113.660 . . 1 . . . . 44 T N . 18243 1 14 . 1 1 45 45 LYS H H 1 7.928 . . 1 . . . . 45 K HN . 18243 1 15 . 1 1 45 45 LYS C C 13 173.913 . . 1 . . . . 45 K C . 18243 1 16 . 1 1 45 45 LYS CA C 13 56.202 . . 1 . . . . 45 K CA . 18243 1 17 . 1 1 45 45 LYS CB C 13 36.295 . . 1 . . . . 45 K CB . 18243 1 18 . 1 1 45 45 LYS N N 15 122.925 . . 1 . . . . 45 K N . 18243 1 19 . 1 1 46 46 GLU H H 1 9.751 . . 1 . . . . 46 E HN . 18243 1 20 . 1 1 46 46 GLU C C 13 175.054 . . 1 . . . . 46 E C . 18243 1 21 . 1 1 46 46 GLU CA C 13 53.866 . . 1 . . . . 46 E CA . 18243 1 22 . 1 1 46 46 GLU CB C 13 31.641 . . 1 . . . . 46 E CB . 18243 1 23 . 1 1 46 46 GLU N N 15 126.477 . . 1 . . . . 46 E N . 18243 1 24 . 1 1 47 47 GLY H H 1 9.050 . . 1 . . . . 47 G HN . 18243 1 25 . 1 1 47 47 GLY C C 13 172.933 . . 1 . . . . 47 G C . 18243 1 26 . 1 1 47 47 GLY CA C 13 48.385 . . 1 . . . . 47 G CA . 18243 1 27 . 1 1 47 47 GLY N N 15 115.494 . . 1 . . . . 47 G N . 18243 1 28 . 1 1 48 48 VAL H H 1 8.264 . . 1 . . . . 48 V HN . 18243 1 29 . 1 1 48 48 VAL C C 13 174.686 . . 1 . . . . 48 V C . 18243 1 30 . 1 1 48 48 VAL CA C 13 59.506 . . 1 . . . . 48 V CA . 18243 1 31 . 1 1 48 48 VAL CB C 13 37.163 . . 1 . . . . 48 V CB . 18243 1 32 . 1 1 48 48 VAL N N 15 118.756 . . 1 . . . . 48 V N . 18243 1 33 . 1 1 49 49 VAL H H 1 9.125 . . 1 . . . . 49 V HN . 18243 1 34 . 1 1 49 49 VAL C C 13 174.669 . . 1 . . . . 49 V C . 18243 1 35 . 1 1 49 49 VAL CA C 13 61.302 . . 1 . . . . 49 V CA . 18243 1 36 . 1 1 49 49 VAL CB C 13 33.418 . . 1 . . . . 49 V CB . 18243 1 37 . 1 1 49 49 VAL N N 15 126.518 . . 1 . . . . 49 V N . 18243 1 38 . 1 1 52 52 VAL C C 13 174.849 . . 1 . . . . 52 V C . 18243 1 39 . 1 1 52 52 VAL CA C 13 60.796 . . 1 . . . . 52 V CA . 18243 1 40 . 1 1 53 53 ALA H H 1 9.468 . . 1 . . . . 53 A HN . 18243 1 41 . 1 1 53 53 ALA C C 13 175.861 . . 1 . . . . 53 A C . 18243 1 42 . 1 1 53 53 ALA CA C 13 49.925 . . 1 . . . . 53 A CA . 18243 1 43 . 1 1 53 53 ALA CB C 13 20.940 . . 1 . . . . 53 A CB . 18243 1 44 . 1 1 53 53 ALA N N 15 132.431 . . 1 . . . . 53 A N . 18243 1 45 . 1 1 54 54 THR H H 1 9.506 . . 1 . . . . 54 T HN . 18243 1 46 . 1 1 54 54 THR C C 13 173.073 . . 1 . . . . 54 T C . 18243 1 47 . 1 1 54 54 THR CA C 13 61.653 . . 1 . . . . 54 T CA . 18243 1 48 . 1 1 54 54 THR N N 15 121.466 . . 1 . . . . 54 T N . 18243 1 49 . 1 1 55 55 VAL H H 1 9.453 . . 1 . . . . 55 V HN . 18243 1 50 . 1 1 55 55 VAL C C 13 174.264 . . 1 . . . . 55 V C . 18243 1 51 . 1 1 55 55 VAL CA C 13 61.025 . . 1 . . . . 55 V CA . 18243 1 52 . 1 1 55 55 VAL N N 15 126.481 . . 1 . . . . 55 V N . 18243 1 53 . 1 1 59 59 THR H H 1 8.819 . . 1 . . . . 59 T HN . 18243 1 54 . 1 1 59 59 THR CA C 13 67.047 . . 1 . . . . 59 T CA . 18243 1 55 . 1 1 59 59 THR N N 15 122.633 . . 1 . . . . 59 T N . 18243 1 56 . 1 1 60 60 LYS H H 1 9.092 . . 1 . . . . 60 K HN . 18243 1 57 . 1 1 60 60 LYS CA C 13 54.900 . . 1 . . . . 60 K CA . 18243 1 58 . 1 1 60 60 LYS N N 15 120.467 . . 1 . . . . 60 K N . 18243 1 59 . 1 1 63 63 VAL CA C 13 61.002 . . 1 . . . . 63 V CA . 18243 1 60 . 1 1 64 64 THR H H 1 9.565 . . 1 . . . . 64 T HN . 18243 1 61 . 1 1 64 64 THR C C 13 172.677 . . 1 . . . . 64 T C . 18243 1 62 . 1 1 64 64 THR CA C 13 62.217 . . 1 . . . . 64 T CA . 18243 1 63 . 1 1 64 64 THR N N 15 126.511 . . 1 . . . . 64 T N . 18243 1 64 . 1 1 65 65 ASN H H 1 9.562 . . 1 . . . . 65 N HN . 18243 1 65 . 1 1 65 65 ASN C C 13 172.855 . . 1 . . . . 65 N C . 18243 1 66 . 1 1 65 65 ASN CA C 13 51.699 . . 1 . . . . 65 N CA . 18243 1 67 . 1 1 65 65 ASN CB C 13 42.656 . . 1 . . . . 65 N CB . 18243 1 68 . 1 1 65 65 ASN N N 15 125.290 . . 1 . . . . 65 N N . 18243 1 69 . 1 1 66 66 VAL H H 1 9.452 . . 1 . . . . 66 V HN . 18243 1 70 . 1 1 66 66 VAL C C 13 178.108 . . 1 . . . . 66 V C . 18243 1 71 . 1 1 66 66 VAL CA C 13 60.675 . . 1 . . . . 66 V CA . 18243 1 72 . 1 1 66 66 VAL N N 15 127.180 . . 1 . . . . 66 V N . 18243 1 73 . 1 1 67 67 GLY H H 1 9.198 . . 1 . . . . 67 G HN . 18243 1 74 . 1 1 67 67 GLY C C 13 172.760 . . 1 . . . . 67 G C . 18243 1 75 . 1 1 67 67 GLY CA C 13 46.439 . . 1 . . . . 67 G CA . 18243 1 76 . 1 1 67 67 GLY N N 15 111.288 . . 1 . . . . 67 G N . 18243 1 77 . 1 1 68 68 GLY H H 1 6.465 . . 1 . . . . 68 G HN . 18243 1 78 . 1 1 68 68 GLY C C 13 172.493 . . 1 . . . . 68 G C . 18243 1 79 . 1 1 68 68 GLY CA C 13 43.162 . . 1 . . . . 68 G CA . 18243 1 80 . 1 1 68 68 GLY N N 15 102.448 . . 1 . . . . 68 G N . 18243 1 81 . 1 1 69 69 ALA H H 1 8.769 . . 1 . . . . 69 A HN . 18243 1 82 . 1 1 69 69 ALA C C 13 175.516 . . 1 . . . . 69 A C . 18243 1 83 . 1 1 69 69 ALA CA C 13 50.247 . . 1 . . . . 69 A CA . 18243 1 84 . 1 1 69 69 ALA CB C 13 22.767 . . 1 . . . . 69 A CB . 18243 1 85 . 1 1 69 69 ALA N N 15 126.704 . . 1 . . . . 69 A N . 18243 1 86 . 1 1 70 70 VAL H H 1 8.945 . . 1 . . . . 70 V HN . 18243 1 87 . 1 1 70 70 VAL C C 13 174.789 . . 1 . . . . 70 V C . 18243 1 88 . 1 1 70 70 VAL CA C 13 59.932 . . 1 . . . . 70 V CA . 18243 1 89 . 1 1 70 70 VAL CB C 13 35.093 . . 1 . . . . 70 V CB . 18243 1 90 . 1 1 70 70 VAL N N 15 120.652 . . 1 . . . . 70 V N . 18243 1 91 . 1 1 71 71 VAL H H 1 8.865 . . 1 . . . . 71 V HN . 18243 1 92 . 1 1 71 71 VAL C C 13 176.655 . . 1 . . . . 71 V C . 18243 1 93 . 1 1 71 71 VAL CA C 13 60.986 . . 1 . . . . 71 V CA . 18243 1 94 . 1 1 71 71 VAL CB C 13 34.610 . . 1 . . . . 71 V CB . 18243 1 95 . 1 1 71 71 VAL N N 15 126.197 . . 1 . . . . 71 V N . 18243 1 96 . 1 1 72 72 THR H H 1 9.160 . . 1 . . . . 72 T HN . 18243 1 97 . 1 1 72 72 THR C C 13 175.651 . . 1 . . . . 72 T C . 18243 1 98 . 1 1 72 72 THR CA C 13 59.391 . . 1 . . . . 72 T CA . 18243 1 99 . 1 1 72 72 THR CG2 C 13 21.347 . . 1 . . . . 72 T CG2 . 18243 1 100 . 1 1 72 72 THR N N 15 115.058 . . 1 . . . . 72 T N . 18243 1 101 . 1 1 73 73 GLY H H 1 7.252 . . 1 . . . . 73 G HN . 18243 1 102 . 1 1 73 73 GLY C C 13 173.671 . . 1 . . . . 73 G C . 18243 1 103 . 1 1 73 73 GLY CA C 13 43.773 . . 1 . . . . 73 G CA . 18243 1 104 . 1 1 73 73 GLY N N 15 109.214 . . 1 . . . . 73 G N . 18243 1 105 . 1 1 74 74 VAL H H 1 8.207 . . 1 . . . . 74 V HN . 18243 1 106 . 1 1 74 74 VAL C C 13 175.273 . . 1 . . . . 74 V C . 18243 1 107 . 1 1 74 74 VAL CA C 13 61.346 . . 1 . . . . 74 V CA . 18243 1 108 . 1 1 74 74 VAL CB C 13 34.137 . . 1 . . . . 74 V CB . 18243 1 109 . 1 1 74 74 VAL N N 15 124.472 . . 1 . . . . 74 V N . 18243 1 110 . 1 1 75 75 THR H H 1 9.683 . . 1 . . . . 75 T HN . 18243 1 111 . 1 1 75 75 THR C C 13 172.185 . . 1 . . . . 75 T C . 18243 1 112 . 1 1 75 75 THR CA C 13 61.822 . . 1 . . . . 75 T CA . 18243 1 113 . 1 1 75 75 THR CG2 C 13 20.755 . . 1 . . . . 75 T CG2 . 18243 1 114 . 1 1 75 75 THR N N 15 127.817 . . 1 . . . . 75 T N . 18243 1 115 . 1 1 76 76 ALA H H 1 9.638 . . 1 . . . . 76 A HN . 18243 1 116 . 1 1 76 76 ALA C C 13 174.482 . . 1 . . . . 76 A C . 18243 1 117 . 1 1 76 76 ALA CA C 13 49.651 . . 1 . . . . 76 A CA . 18243 1 118 . 1 1 76 76 ALA CB C 13 20.788 . . 1 . . . . 76 A CB . 18243 1 119 . 1 1 76 76 ALA N N 15 130.282 . . 1 . . . . 76 A N . 18243 1 120 . 1 1 77 77 VAL H H 1 9.506 . . 1 . . . . 77 V HN . 18243 1 121 . 1 1 77 77 VAL C C 13 173.104 . . 1 . . . . 77 V C . 18243 1 122 . 1 1 77 77 VAL CA C 13 60.488 . . 1 . . . . 77 V CA . 18243 1 123 . 1 1 77 77 VAL CB C 13 35.222 . . 1 . . . . 77 V CB . 18243 1 124 . 1 1 77 77 VAL N N 15 123.995 . . 1 . . . . 77 V N . 18243 1 125 . 1 1 78 78 ALA H H 1 9.354 . . 1 . . . . 78 A HN . 18243 1 126 . 1 1 78 78 ALA C C 13 176.533 . . 1 . . . . 78 A C . 18243 1 127 . 1 1 78 78 ALA CA C 13 49.870 . . 1 . . . . 78 A CA . 18243 1 128 . 1 1 78 78 ALA CB C 13 24.337 . . 1 . . . . 78 A CB . 18243 1 129 . 1 1 78 78 ALA N N 15 129.856 . . 1 . . . . 78 A N . 18243 1 130 . 1 1 79 79 GLN H H 1 9.486 . . 1 . . . . 79 Q HN . 18243 1 131 . 1 1 79 79 GLN HE21 H 1 6.631 . . 2 . . . . 79 Q HE1 . 18243 1 132 . 1 1 79 79 GLN HE22 H 1 8.728 . . 2 . . . . 79 Q HE2 . 18243 1 133 . 1 1 79 79 GLN C C 13 176.771 . . 1 . . . . 79 Q C . 18243 1 134 . 1 1 79 79 GLN CA C 13 52.412 . . 1 . . . . 79 Q CA . 18243 1 135 . 1 1 79 79 GLN CB C 13 32.531 . . 1 . . . . 79 Q CB . 18243 1 136 . 1 1 79 79 GLN N N 15 120.279 . . 1 . . . . 79 Q N . 18243 1 137 . 1 1 79 79 GLN NE2 N 15 111.014 . . 1 . . . . 79 Q NE2 . 18243 1 138 . 1 1 80 80 LYS H H 1 8.751 . . 1 . . . . 80 K HN . 18243 1 139 . 1 1 80 80 LYS C C 13 176.163 . . 1 . . . . 80 K C . 18243 1 140 . 1 1 80 80 LYS CA C 13 60.265 . . 1 . . . . 80 K CA . 18243 1 141 . 1 1 80 80 LYS CB C 13 31.644 . . 1 . . . . 80 K CB . 18243 1 142 . 1 1 80 80 LYS CD C 13 30.535 . . 1 . . . . 80 K CD . 18243 1 143 . 1 1 80 80 LYS CE C 13 41.803 . . 1 . . . . 80 K CE . 18243 1 144 . 1 1 80 80 LYS N N 15 123.103 . . 1 . . . . 80 K N . 18243 1 145 . 1 1 81 81 THR H H 1 9.522 . . 1 . . . . 81 T HN . 18243 1 146 . 1 1 81 81 THR C C 13 173.763 . . 1 . . . . 81 T C . 18243 1 147 . 1 1 81 81 THR CA C 13 60.959 . . 1 . . . . 81 T CA . 18243 1 148 . 1 1 81 81 THR CG2 C 13 21.891 . . 1 . . . . 81 T CG2 . 18243 1 149 . 1 1 81 81 THR N N 15 113.436 . . 1 . . . . 81 T N . 18243 1 150 . 1 1 82 82 VAL H H 1 9.029 . . 1 . . . . 82 V HN . 18243 1 151 . 1 1 82 82 VAL C C 13 174.900 . . 1 . . . . 82 V C . 18243 1 152 . 1 1 82 82 VAL CA C 13 61.427 . . 1 . . . . 82 V CA . 18243 1 153 . 1 1 82 82 VAL CB C 13 33.219 . . 1 . . . . 82 V CB . 18243 1 154 . 1 1 82 82 VAL N N 15 125.973 . . 1 . . . . 82 V N . 18243 1 155 . 1 1 83 83 GLU H H 1 8.997 . . 1 . . . . 83 E HN . 18243 1 156 . 1 1 83 83 GLU C C 13 175.390 . . 1 . . . . 83 E C . 18243 1 157 . 1 1 83 83 GLU CA C 13 53.578 . . 1 . . . . 83 E CA . 18243 1 158 . 1 1 83 83 GLU CB C 13 33.219 . . 1 . . . . 83 E CB . 18243 1 159 . 1 1 83 83 GLU N N 15 125.850 . . 1 . . . . 83 E N . 18243 1 160 . 1 1 84 84 GLY H H 1 8.767 . . 1 . . . . 84 G HN . 18243 1 161 . 1 1 84 84 GLY C C 13 173.748 . . 1 . . . . 84 G C . 18243 1 162 . 1 1 84 84 GLY CA C 13 44.828 . . 1 . . . . 84 G CA . 18243 1 163 . 1 1 84 84 GLY N N 15 112.445 . . 1 . . . . 84 G N . 18243 1 164 . 1 1 85 85 ALA H H 1 9.275 . . 1 . . . . 85 A HN . 18243 1 165 . 1 1 85 85 ALA C C 13 179.437 . . 1 . . . . 85 A C . 18243 1 166 . 1 1 85 85 ALA CA C 13 53.121 . . 1 . . . . 85 A CA . 18243 1 167 . 1 1 85 85 ALA CB C 13 17.889 . . 1 . . . . 85 A CB . 18243 1 168 . 1 1 85 85 ALA N N 15 130.849 . . 1 . . . . 85 A N . 18243 1 169 . 1 1 86 86 GLY H H 1 9.169 . . 1 . . . . 86 G HN . 18243 1 170 . 1 1 86 86 GLY C C 13 174.006 . . 1 . . . . 86 G C . 18243 1 171 . 1 1 86 86 GLY CA C 13 46.521 . . 1 . . . . 86 G CA . 18243 1 172 . 1 1 86 86 GLY N N 15 110.800 . . 1 . . . . 86 G N . 18243 1 173 . 1 1 87 87 SER H H 1 7.897 . . 1 . . . . 87 S HN . 18243 1 174 . 1 1 87 87 SER C C 13 173.724 . . 1 . . . . 87 S C . 18243 1 175 . 1 1 87 87 SER CA C 13 58.662 . . 1 . . . . 87 S CA . 18243 1 176 . 1 1 87 87 SER CB C 13 64.391 . . 1 . . . . 87 S CB . 18243 1 177 . 1 1 87 87 SER N N 15 115.909 . . 1 . . . . 87 S N . 18243 1 178 . 1 1 88 88 ILE H H 1 8.528 . . 1 . . . . 88 I HN . 18243 1 179 . 1 1 88 88 ILE C C 13 175.783 . . 1 . . . . 88 I C . 18243 1 180 . 1 1 88 88 ILE CA C 13 60.049 . . 1 . . . . 88 I CA . 18243 1 181 . 1 1 88 88 ILE CB C 13 39.833 . . 1 . . . . 88 I CB . 18243 1 182 . 1 1 88 88 ILE N N 15 121.637 . . 1 . . . . 88 I N . 18243 1 183 . 1 1 89 89 ALA H H 1 9.098 . . 1 . . . . 89 A HN . 18243 1 184 . 1 1 89 89 ALA C C 13 176.808 . . 1 . . . . 89 A C . 18243 1 185 . 1 1 89 89 ALA CA C 13 54.787 . . 1 . . . . 89 A CA . 18243 1 186 . 1 1 89 89 ALA CB C 13 18.051 . . 1 . . . . 89 A CB . 18243 1 187 . 1 1 89 89 ALA N N 15 129.314 . . 1 . . . . 89 A N . 18243 1 188 . 1 1 90 90 ALA H H 1 8.821 . . 1 . . . . 90 A HN . 18243 1 189 . 1 1 90 90 ALA C C 13 174.806 . . 1 . . . . 90 A C . 18243 1 190 . 1 1 90 90 ALA CA C 13 51.190 . . 1 . . . . 90 A CA . 18243 1 191 . 1 1 90 90 ALA CB C 13 20.385 . . 1 . . . . 90 A CB . 18243 1 192 . 1 1 90 90 ALA N N 15 123.219 . . 1 . . . . 90 A N . 18243 1 193 . 1 1 91 91 ALA H H 1 9.458 . . 1 . . . . 91 A HN . 18243 1 194 . 1 1 91 91 ALA C C 13 175.697 . . 1 . . . . 91 A C . 18243 1 195 . 1 1 91 91 ALA CA C 13 49.542 . . 1 . . . . 91 A CA . 18243 1 196 . 1 1 91 91 ALA CB C 13 22.426 . . 1 . . . . 91 A CB . 18243 1 197 . 1 1 91 91 ALA N N 15 127.421 . . 1 . . . . 91 A N . 18243 1 198 . 1 1 92 92 THR H H 1 9.656 . . 1 . . . . 92 T HN . 18243 1 199 . 1 1 92 92 THR C C 13 174.698 . . 1 . . . . 92 T C . 18243 1 200 . 1 1 92 92 THR CA C 13 61.003 . . 1 . . . . 92 T CA . 18243 1 201 . 1 1 92 92 THR CG2 C 13 21.255 . . 1 . . . . 92 T CG2 . 18243 1 202 . 1 1 92 92 THR N N 15 125.611 . . 1 . . . . 92 T N . 18243 1 203 . 1 1 93 93 GLY H H 1 9.292 . . 1 . . . . 93 G HN . 18243 1 204 . 1 1 93 93 GLY C C 13 170.123 . . 1 . . . . 93 G C . 18243 1 205 . 1 1 93 93 GLY CA C 13 47.270 . . 1 . . . . 93 G CA . 18243 1 206 . 1 1 93 93 GLY N N 15 114.650 . . 1 . . . . 93 G N . 18243 1 207 . 1 1 94 94 PHE H H 1 8.648 . . 1 . . . . 94 F HN . 18243 1 208 . 1 1 94 94 PHE C C 13 173.861 . . 1 . . . . 94 F C . 18243 1 209 . 1 1 94 94 PHE CA C 13 54.439 . . 1 . . . . 94 F CA . 18243 1 210 . 1 1 94 94 PHE CB C 13 45.357 . . 1 . . . . 94 F CB . 18243 1 211 . 1 1 94 94 PHE N N 15 126.481 . . 1 . . . . 94 F N . 18243 1 212 . 1 1 95 95 VAL H H 1 8.703 . . 1 . . . . 95 V HN . 18243 1 213 . 1 1 95 95 VAL C C 13 171.505 . . 1 . . . . 95 V C . 18243 1 214 . 1 1 95 95 VAL CA C 13 61.132 . . 1 . . . . 95 V CA . 18243 1 215 . 1 1 95 95 VAL CB C 13 34.131 . . 1 . . . . 95 V CB . 18243 1 216 . 1 1 95 95 VAL N N 15 127.959 . . 1 . . . . 95 V N . 18243 1 217 . 1 1 96 96 LYS H H 1 9.980 . . 1 . . . . 96 K HN . 18243 1 218 . 1 1 96 96 LYS C C 13 173.274 . . 1 . . . . 96 K C . 18243 1 219 . 1 1 96 96 LYS CA C 13 54.901 . . 1 . . . . 96 K CA . 18243 1 220 . 1 1 96 96 LYS N N 15 133.073 . . 1 . . . . 96 K N . 18243 1 221 . 1 1 97 97 LYS H H 1 9.900 . . 1 . . . . 97 K HN . 18243 1 222 . 1 1 97 97 LYS C C 13 175.600 . . 1 . . . . 97 K C . 18243 1 223 . 1 1 97 97 LYS CA C 13 54.051 . . 1 . . . . 97 K CA . 18243 1 224 . 1 1 97 97 LYS N N 15 130.025 . . 1 . . . . 97 K N . 18243 1 stop_ save_