data_18207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18207 _Entry.Title ; A53T alpha-synuclein fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-22 _Entry.Accession_date 2012-01-22 _Entry.Last_release_date 2013-04-02 _Entry.Original_release_date 2013-04-02 _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 'Chemical shift assignments of the A53T alpha-synuclein fibrils' _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 Luisel Lemkau . LRL . 18207 2 Gemma Comellas . GC . 18207 3 Shin Lee . SWL . 18207 4 Lars Rikardsen . LKR . 18207 5 Wendy Woods . WSW . 18207 6 Julia George . JMG . 18207 7 Chad Rienstra . CMR . 18207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 185 18207 '15N chemical shifts' 52 18207 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 . . 2013-04-02 2012-01-22 original author . 18207 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18208 'E46K alpha-synuclein' 18207 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18207 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23505409 _Citation.Full_citation . _Citation.Title 'Site-Specific Perturbations of Alpha-Synuclein Fibril Structure by the Parkinson's Disease Associated Mutations A53T and E46K.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 8 _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 e49750 _Citation.Page_last e49750 _Citation.Year 2013 _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 Luisel Lemkau . R. . 18207 1 2 Gemma Comellas . . . 18207 1 3 Shin Lee . W. . 18207 1 4 Lars Rikardsen . K. . 18207 1 5 Wendy Woods . S. . 18207 1 6 Julia George . M. . 18207 1 7 Chad Rienstra . M. . 18207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18207 _Assembly.ID 1 _Assembly.Name 'A53T 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 'A53T AS' 1 $A53T_alpha-synuclein_fibrils A . yes native no no . . . 18207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A53T_alpha-synuclein_fibrils _Entity.Sf_category entity _Entity.Sf_framecode A53T_alpha-synuclein_fibrils _Entity.Entry_ID 18207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A53T_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 GSKTKEGVVHGVTTVAEKTK 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 98.57 98.57 7.69e-88 . . . . 18207 1 2 no BMRB 16302 . alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 3 no BMRB 16342 . human_a-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 4 no BMRB 16543 . "monomer alpha-synuclein" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 5 no BMRB 16546 . A30P_alpha-synuclein . . . . . 100.00 140 97.86 97.86 7.87e-87 . . . . 18207 1 6 no BMRB 16547 . E46K_alpha-synuclein . . . . . 100.00 140 97.86 98.57 3.40e-87 . . . . 18207 1 7 no BMRB 16548 . A53T_alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.39e-88 . . . . 18207 1 8 no BMRB 16904 . alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 9 no BMRB 16939 . WT_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 8.57e-89 . . . . 18207 1 10 no BMRB 17214 . A30P_alpha-synuclein . . . . . 100.00 140 97.86 97.86 7.87e-87 . . . . 18207 1 11 no BMRB 17498 . alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 12 no BMRB 17648 . A30P_alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.36e-88 . . . . 18207 1 13 no BMRB 17649 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 100.00 100.00 1.45e-89 . . . . 18207 1 14 no BMRB 17654 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 99.29 3.43e-88 . . . . 18207 1 15 no BMRB 17665 . aSyn . . . . . 100.00 150 98.57 98.57 3.44e-87 . . . . 18207 1 16 no BMRB 17910 . wild-type_alpha-synuclein_formed_in_phospholipid_vesicles . . . . . 100.00 140 99.29 99.29 8.57e-89 . . . . 18207 1 17 no BMRB 18208 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 99.29 3.43e-88 . . . . 18207 1 18 no BMRB 18243 . alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 8.57e-89 . . . . 18207 1 19 no BMRB 18857 . alpha_synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 20 no BMRB 18860 . a-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 21 no BMRB 19257 . Alpha-synuclein . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 22 no BMRB 19337 . aSyn . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 23 no BMRB 19338 . aSyn_A53T . . . . . 100.00 140 99.29 99.29 1.39e-88 . . . . 18207 1 24 no BMRB 19344 . aSyn_S87N . . . . . 100.00 140 97.86 98.57 3.51e-87 . . . . 18207 1 25 no BMRB 19345 . aSyn_A53T&S87N . . . . . 100.00 140 98.57 99.29 6.25e-88 . . . . 18207 1 26 no BMRB 19350 . acet_aSyn . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 27 no BMRB 19351 . acet_aSyn_A53T . . . . . 100.00 140 99.29 99.29 1.39e-88 . . . . 18207 1 28 no BMRB 25227 . aSyn-WT . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 29 no BMRB 25228 . H50Q . . . . . 100.00 140 97.86 97.86 1.43e-86 . . . . 18207 1 30 no PDB 1XQ8 . "Human Micelle-Bound Alpha-Synuclein" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 31 no PDB 2KKW . "Slas-Micelle Bound Alpha-Synuclein" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 32 no DBJ BAB29375 . "unnamed protein product [Mus musculus]" . . . . . 72.86 122 97.06 99.02 7.58e-56 . . . . 18207 1 33 no DBJ BAF82858 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 34 no DBJ BAG73790 . "synuclein, alpha [synthetic construct]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 35 no EMBL CAG33339 . "SNCA [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 36 no EMBL CAG46454 . "SNCA [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 37 no GB AAA16117 . "AD amyloid [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 38 no GB AAC02114 . "NACP/alpha-synuclein [Homo sapiens]" . . . . . 100.00 140 97.14 97.14 3.51e-86 . . . . 18207 1 39 no GB AAG30302 . "SNCA isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 40 no GB AAH13293 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 41 no GB AAI08276 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 42 no REF NP_000336 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 43 no REF NP_001009158 . "alpha-synuclein [Pan troglodytes]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 44 no REF NP_001032222 . "alpha-synuclein [Sus scrofa]" . . . . . 100.00 140 97.86 97.86 4.42e-86 . . . . 18207 1 45 no REF NP_001129014 . "alpha-synuclein [Pongo abelii]" . . . . . 100.00 140 97.86 97.86 1.42e-86 . . . . 18207 1 46 no REF NP_001139526 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 47 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 98.57 98.57 7.69e-88 . . . . 18207 1 48 no SP P61139 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.86 98.57 2.03e-87 . . . . 18207 1 49 no SP P61140 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 18207 1 50 no SP P61142 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.14 98.57 2.32e-87 . . . . 18207 1 51 no SP P61143 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.14 98.57 2.32e-87 . . . . 18207 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 . 18207 1 2 . ASP . 18207 1 3 . VAL . 18207 1 4 . PHE . 18207 1 5 . MET . 18207 1 6 . LYS . 18207 1 7 . GLY . 18207 1 8 . LYS . 18207 1 9 . SER . 18207 1 10 . LYS . 18207 1 11 . ALA . 18207 1 12 . LYS . 18207 1 13 . GLU . 18207 1 14 . GLY . 18207 1 15 . VAL . 18207 1 16 . VAL . 18207 1 17 . ALA . 18207 1 18 . ALA . 18207 1 19 . ALA . 18207 1 20 . GLU . 18207 1 21 . LYS . 18207 1 22 . THR . 18207 1 23 . LYS . 18207 1 24 . GLN . 18207 1 25 . GLY . 18207 1 26 . VAL . 18207 1 27 . ALA . 18207 1 28 . GLU . 18207 1 29 . ALA . 18207 1 30 . ALA . 18207 1 31 . GLY . 18207 1 32 . LYS . 18207 1 33 . THR . 18207 1 34 . LYS . 18207 1 35 . GLU . 18207 1 36 . GLY . 18207 1 37 . VAL . 18207 1 38 . LEU . 18207 1 39 . TYR . 18207 1 40 . VAL . 18207 1 41 . GLY . 18207 1 42 . SER . 18207 1 43 . LYS . 18207 1 44 . THR . 18207 1 45 . LYS . 18207 1 46 . GLU . 18207 1 47 . GLY . 18207 1 48 . VAL . 18207 1 49 . VAL . 18207 1 50 . HIS . 18207 1 51 . GLY . 18207 1 52 . VAL . 18207 1 53 . THR . 18207 1 54 . THR . 18207 1 55 . VAL . 18207 1 56 . ALA . 18207 1 57 . GLU . 18207 1 58 . LYS . 18207 1 59 . THR . 18207 1 60 . LYS . 18207 1 61 . GLU . 18207 1 62 . GLN . 18207 1 63 . VAL . 18207 1 64 . THR . 18207 1 65 . ASN . 18207 1 66 . VAL . 18207 1 67 . GLY . 18207 1 68 . GLY . 18207 1 69 . ALA . 18207 1 70 . VAL . 18207 1 71 . VAL . 18207 1 72 . THR . 18207 1 73 . GLY . 18207 1 74 . VAL . 18207 1 75 . THR . 18207 1 76 . ALA . 18207 1 77 . VAL . 18207 1 78 . ALA . 18207 1 79 . GLN . 18207 1 80 . LYS . 18207 1 81 . THR . 18207 1 82 . VAL . 18207 1 83 . GLU . 18207 1 84 . GLY . 18207 1 85 . ALA . 18207 1 86 . GLY . 18207 1 87 . SER . 18207 1 88 . ILE . 18207 1 89 . ALA . 18207 1 90 . ALA . 18207 1 91 . ALA . 18207 1 92 . THR . 18207 1 93 . GLY . 18207 1 94 . PHE . 18207 1 95 . VAL . 18207 1 96 . LYS . 18207 1 97 . LYS . 18207 1 98 . ASP . 18207 1 99 . GLN . 18207 1 100 . LEU . 18207 1 101 . GLY . 18207 1 102 . LYS . 18207 1 103 . ASN . 18207 1 104 . GLU . 18207 1 105 . GLU . 18207 1 106 . GLY . 18207 1 107 . ALA . 18207 1 108 . PRO . 18207 1 109 . GLN . 18207 1 110 . GLU . 18207 1 111 . GLY . 18207 1 112 . ILE . 18207 1 113 . LEU . 18207 1 114 . GLU . 18207 1 115 . ASP . 18207 1 116 . MET . 18207 1 117 . PRO . 18207 1 118 . VAL . 18207 1 119 . ASP . 18207 1 120 . PRO . 18207 1 121 . ASP . 18207 1 122 . ASN . 18207 1 123 . GLU . 18207 1 124 . ALA . 18207 1 125 . TYR . 18207 1 126 . GLU . 18207 1 127 . MET . 18207 1 128 . PRO . 18207 1 129 . SER . 18207 1 130 . GLU . 18207 1 131 . GLU . 18207 1 132 . GLY . 18207 1 133 . TYR . 18207 1 134 . GLN . 18207 1 135 . ASP . 18207 1 136 . TYR . 18207 1 137 . GLU . 18207 1 138 . PRO . 18207 1 139 . GLU . 18207 1 140 . ALA . 18207 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 18207 1 . ASP 2 2 18207 1 . VAL 3 3 18207 1 . PHE 4 4 18207 1 . MET 5 5 18207 1 . LYS 6 6 18207 1 . GLY 7 7 18207 1 . LYS 8 8 18207 1 . SER 9 9 18207 1 . LYS 10 10 18207 1 . ALA 11 11 18207 1 . LYS 12 12 18207 1 . GLU 13 13 18207 1 . GLY 14 14 18207 1 . VAL 15 15 18207 1 . VAL 16 16 18207 1 . ALA 17 17 18207 1 . ALA 18 18 18207 1 . ALA 19 19 18207 1 . GLU 20 20 18207 1 . LYS 21 21 18207 1 . THR 22 22 18207 1 . LYS 23 23 18207 1 . GLN 24 24 18207 1 . GLY 25 25 18207 1 . VAL 26 26 18207 1 . ALA 27 27 18207 1 . GLU 28 28 18207 1 . ALA 29 29 18207 1 . ALA 30 30 18207 1 . GLY 31 31 18207 1 . LYS 32 32 18207 1 . THR 33 33 18207 1 . LYS 34 34 18207 1 . GLU 35 35 18207 1 . GLY 36 36 18207 1 . VAL 37 37 18207 1 . LEU 38 38 18207 1 . TYR 39 39 18207 1 . VAL 40 40 18207 1 . GLY 41 41 18207 1 . SER 42 42 18207 1 . LYS 43 43 18207 1 . THR 44 44 18207 1 . LYS 45 45 18207 1 . GLU 46 46 18207 1 . GLY 47 47 18207 1 . VAL 48 48 18207 1 . VAL 49 49 18207 1 . HIS 50 50 18207 1 . GLY 51 51 18207 1 . VAL 52 52 18207 1 . THR 53 53 18207 1 . THR 54 54 18207 1 . VAL 55 55 18207 1 . ALA 56 56 18207 1 . GLU 57 57 18207 1 . LYS 58 58 18207 1 . THR 59 59 18207 1 . LYS 60 60 18207 1 . GLU 61 61 18207 1 . GLN 62 62 18207 1 . VAL 63 63 18207 1 . THR 64 64 18207 1 . ASN 65 65 18207 1 . VAL 66 66 18207 1 . GLY 67 67 18207 1 . GLY 68 68 18207 1 . ALA 69 69 18207 1 . VAL 70 70 18207 1 . VAL 71 71 18207 1 . THR 72 72 18207 1 . GLY 73 73 18207 1 . VAL 74 74 18207 1 . THR 75 75 18207 1 . ALA 76 76 18207 1 . VAL 77 77 18207 1 . ALA 78 78 18207 1 . GLN 79 79 18207 1 . LYS 80 80 18207 1 . THR 81 81 18207 1 . VAL 82 82 18207 1 . GLU 83 83 18207 1 . GLY 84 84 18207 1 . ALA 85 85 18207 1 . GLY 86 86 18207 1 . SER 87 87 18207 1 . ILE 88 88 18207 1 . ALA 89 89 18207 1 . ALA 90 90 18207 1 . ALA 91 91 18207 1 . THR 92 92 18207 1 . GLY 93 93 18207 1 . PHE 94 94 18207 1 . VAL 95 95 18207 1 . LYS 96 96 18207 1 . LYS 97 97 18207 1 . ASP 98 98 18207 1 . GLN 99 99 18207 1 . LEU 100 100 18207 1 . GLY 101 101 18207 1 . LYS 102 102 18207 1 . ASN 103 103 18207 1 . GLU 104 104 18207 1 . GLU 105 105 18207 1 . GLY 106 106 18207 1 . ALA 107 107 18207 1 . PRO 108 108 18207 1 . GLN 109 109 18207 1 . GLU 110 110 18207 1 . GLY 111 111 18207 1 . ILE 112 112 18207 1 . LEU 113 113 18207 1 . GLU 114 114 18207 1 . ASP 115 115 18207 1 . MET 116 116 18207 1 . PRO 117 117 18207 1 . VAL 118 118 18207 1 . ASP 119 119 18207 1 . PRO 120 120 18207 1 . ASP 121 121 18207 1 . ASN 122 122 18207 1 . GLU 123 123 18207 1 . ALA 124 124 18207 1 . TYR 125 125 18207 1 . GLU 126 126 18207 1 . MET 127 127 18207 1 . PRO 128 128 18207 1 . SER 129 129 18207 1 . GLU 130 130 18207 1 . GLU 131 131 18207 1 . GLY 132 132 18207 1 . TYR 133 133 18207 1 . GLN 134 134 18207 1 . ASP 135 135 18207 1 . TYR 136 136 18207 1 . GLU 137 137 18207 1 . PRO 138 138 18207 1 . GLU 139 139 18207 1 . ALA 140 140 18207 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 18207 _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 $A53T_alpha-synuclein_fibrils . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 18207 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 18207 _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 $A53T_alpha-synuclein_fibrils . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . . . . . . . . . . . 'DE3 peT28' . . . . . . 18207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18207 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'A53T alpha-synuclein fibrils' _Sample.Aggregate_sample_number . _Sample.Solvent_system H20 _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 'A53T alpha-synuclein fibrils' '[U-13C; U-15N]' . . 1 $A53T_alpha-synuclein_fibrils . . 36 . . % . . . . 18207 1 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 18207 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18207 _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 18207 1 temperature 273 . K 18207 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18207 _Software.ID 1 _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' . . 18207 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18207 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 18207 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 18207 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18207 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 18207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details VNMRS _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 18207 _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 VNMRS . . 18207 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 18207 _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 NCACX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18207 1 2 NCOCX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18207 1 3 CAN(co)CX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18207 1 stop_ 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 18207 _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 . . . . . . . . . 18207 1 N 15 adamantane 'alkane carbons' . . . . ppm 40.48 external indirect 0.403 . . . . . . . . . 18207 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 18207 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 NCACX . . . 18207 1 2 NCOCX . . . 18207 1 3 CAN(co)CX . . . 18207 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 C C 13 171.264 0.12 . 1 . . . . 42 SER C . 18207 1 2 . 1 1 42 42 SER CA C 13 58.554 0.14 . 1 . . . . 42 SER CA . 18207 1 3 . 1 1 42 42 SER CB C 13 67.445 0.09 . 1 . . . . 42 SER CB . 18207 1 4 . 1 1 42 42 SER N N 15 111.725 0.19 . 1 . . . . 42 SER N . 18207 1 5 . 1 1 43 43 LYS C C 13 175.673 0.10 . 1 . . . . 43 LYS C . 18207 1 6 . 1 1 43 43 LYS CA C 13 54.691 0.17 . 1 . . . . 43 LYS CA . 18207 1 7 . 1 1 43 43 LYS CB C 13 36.083 0.05 . 1 . . . . 43 LYS CB . 18207 1 8 . 1 1 43 43 LYS N N 15 122.581 0.17 . 1 . . . . 43 LYS N . 18207 1 9 . 1 1 44 44 THR C C 13 175.108 0.14 . 1 . . . . 44 THR C . 18207 1 10 . 1 1 44 44 THR CA C 13 59.614 0.11 . 1 . . . . 44 THR CA . 18207 1 11 . 1 1 44 44 THR CB C 13 71.450 0.10 . 1 . . . . 44 THR CB . 18207 1 12 . 1 1 44 44 THR CG2 C 13 22.316 0.16 . 1 . . . . 44 THR CG2 . 18207 1 13 . 1 1 44 44 THR N N 15 113.675 0.15 . 1 . . . . 44 THR N . 18207 1 14 . 1 1 45 45 LYS C C 13 173.612 0.14 . 1 . . . . 45 LYS C . 18207 1 15 . 1 1 45 45 LYS CA C 13 56.259 0.09 . 1 . . . . 45 LYS CA . 18207 1 16 . 1 1 45 45 LYS CB C 13 36.817 0.12 . 1 . . . . 45 LYS CB . 18207 1 17 . 1 1 45 45 LYS CG C 13 27.054 0.15 . 1 . . . . 45 LYS CG . 18207 1 18 . 1 1 45 45 LYS N N 15 122.829 0.15 . 1 . . . . 45 LYS N . 18207 1 19 . 1 1 46 46 GLU C C 13 174.841 0.07 . 1 . . . . 46 GLU C . 18207 1 20 . 1 1 46 46 GLU CA C 13 54.026 0.13 . 1 . . . . 46 GLU CA . 18207 1 21 . 1 1 46 46 GLU CB C 13 32.353 0.13 . 1 . . . . 46 GLU CB . 18207 1 22 . 1 1 46 46 GLU CG C 13 35.149 0.13 . 1 . . . . 46 GLU CG . 18207 1 23 . 1 1 46 46 GLU CD C 13 182.9 0.00 . 1 . . . . 46 GLU CD . 18207 1 24 . 1 1 46 46 GLU N N 15 126.363 0.09 . 1 . . . . 46 GLU N . 18207 1 25 . 1 1 47 47 GLY C C 13 172.715 0.11 . 1 . . . . 47 GLY C . 18207 1 26 . 1 1 47 47 GLY CA C 13 48.442 0.14 . 1 . . . . 47 GLY CA . 18207 1 27 . 1 1 47 47 GLY N N 15 115.528 0.14 . 1 . . . . 47 GLY N . 18207 1 28 . 1 1 48 48 VAL C C 13 174.238 0.10 . 1 . . . . 48 VAL C . 18207 1 29 . 1 1 48 48 VAL CA C 13 59.602 0.07 . 1 . . . . 48 VAL CA . 18207 1 30 . 1 1 48 48 VAL CB C 13 37.655 0.05 . 1 . . . . 48 VAL CB . 18207 1 31 . 1 1 48 48 VAL CG1 C 13 24.012 0.07 . 2 . . . . 48 VAL CG1 . 18207 1 32 . 1 1 48 48 VAL CG2 C 13 20.845 0.09 . 2 . . . . 48 VAL CG2 . 18207 1 33 . 1 1 48 48 VAL N N 15 118.664 0.13 . 1 . . . . 48 VAL N . 18207 1 34 . 1 1 49 49 VAL CA C 13 61.434 0.14 . 1 . . . . 49 VAL CA . 18207 1 35 . 1 1 49 49 VAL CB C 13 34.047 0.11 . 1 . . . . 49 VAL CB . 18207 1 36 . 1 1 49 49 VAL N N 15 126.536 0.12 . 1 . . . . 49 VAL N . 18207 1 37 . 1 1 52 52 VAL C C 13 174.166 0.00 . 1 . . . . 52 VAL C . 18207 1 38 . 1 1 52 52 VAL CA C 13 61.233 0.00 . 1 . . . . 52 VAL CA . 18207 1 39 . 1 1 52 52 VAL CB C 13 33.802 0.08 . 1 . . . . 52 VAL CB . 18207 1 40 . 1 1 52 52 VAL CG2 C 13 20.596 0.05 . 1 . . . . 52 VAL CG2 . 18207 1 41 . 1 1 53 53 THR C C 13 173.407 0.13 . 1 . . . . 53 THR C . 18207 1 42 . 1 1 53 53 THR CA C 13 61.629 0.11 . 1 . . . . 53 THR CA . 18207 1 43 . 1 1 53 53 THR CB C 13 70.185 0.06 . 1 . . . . 53 THR CB . 18207 1 44 . 1 1 53 53 THR CG2 C 13 21.344 0.05 . 1 . . . . 53 THR CG2 . 18207 1 45 . 1 1 53 53 THR N N 15 127.566 0.15 . 1 . . . . 53 THR N . 18207 1 46 . 1 1 54 54 THR C C 13 172.484 0.12 . 1 . . . . 54 THR C . 18207 1 47 . 1 1 54 54 THR CA C 13 61.534 0.06 . 1 . . . . 54 THR CA . 18207 1 48 . 1 1 54 54 THR CB C 13 71.234 0.08 . 1 . . . . 54 THR CB . 18207 1 49 . 1 1 54 54 THR CG2 C 13 21.192 0.07 . 1 . . . . 54 THR CG2 . 18207 1 50 . 1 1 54 54 THR N N 15 126.666 0.17 . 1 . . . . 54 THR N . 18207 1 51 . 1 1 55 55 VAL CA C 13 61.896 0.05 . 1 . . . . 55 VAL CA . 18207 1 52 . 1 1 55 55 VAL N N 15 128.223 0.10 . 1 . . . . 55 VAL N . 18207 1 53 . 1 1 59 59 THR CA C 13 67.132 0.10 . 1 . . . . 59 THR CA . 18207 1 54 . 1 1 59 59 THR CB C 13 67.132 0.10 . 1 . . . . 59 THR CB . 18207 1 55 . 1 1 59 59 THR CG2 C 13 22.715 0.11 . 1 . . . . 59 THR CG2 . 18207 1 56 . 1 1 59 59 THR N N 15 122.232 0.15 . 1 . . . . 59 THR N . 18207 1 57 . 1 1 62 62 GLN C C 13 173.678 0.01 . 1 . . . . 62 GLN C . 18207 1 58 . 1 1 62 62 GLN CA C 13 54.454 0.11 . 1 . . . . 62 GLN CA . 18207 1 59 . 1 1 63 63 VAL C C 13 174.312 0.05 . 1 . . . . 63 VAL C . 18207 1 60 . 1 1 63 63 VAL CA C 13 61.223 0.06 . 1 . . . . 63 VAL CA . 18207 1 61 . 1 1 63 63 VAL CB C 13 33.906 0.13 . 1 . . . . 63 VAL CB . 18207 1 62 . 1 1 63 63 VAL CG2 C 13 21.165 0.10 . 2 . . . . 63 VAL CG2 . 18207 1 63 . 1 1 63 63 VAL N N 15 126.303 0.12 . 1 . . . . 63 VAL N . 18207 1 64 . 1 1 64 64 THR C C 13 172.535 0.16 . 1 . . . . 64 THR C . 18207 1 65 . 1 1 64 64 THR CA C 13 62.260 0.15 . 1 . . . . 64 THR CA . 18207 1 66 . 1 1 64 64 THR CB C 13 69.519 0.18 . 1 . . . . 64 THR CB . 18207 1 67 . 1 1 64 64 THR CG2 C 13 21.822 0.00 . 1 . . . . 64 THR CG2 . 18207 1 68 . 1 1 64 64 THR N N 15 126.603 0.19 . 1 . . . . 64 THR N . 18207 1 69 . 1 1 65 65 ASN C C 13 172.661 0.09 . 1 . . . . 65 ASN C . 18207 1 70 . 1 1 65 65 ASN CA C 13 51.861 0.08 . 1 . . . . 65 ASN CA . 18207 1 71 . 1 1 65 65 ASN CB C 13 43.601 0.25 . 1 . . . . 65 ASN CB . 18207 1 72 . 1 1 65 65 ASN CG C 13 174.883 0.11 . 1 . . . . 65 ASN CG . 18207 1 73 . 1 1 65 65 ASN N N 15 125.220 0.16 . 1 . . . . 65 ASN N . 18207 1 74 . 1 1 66 66 VAL C C 13 177.631 0.20 . 1 . . . . 66 VAL C . 18207 1 75 . 1 1 66 66 VAL CA C 13 60.742 0.13 . 1 . . . . 66 VAL CA . 18207 1 76 . 1 1 66 66 VAL CB C 13 33.623 0.11 . 1 . . . . 66 VAL CB . 18207 1 77 . 1 1 66 66 VAL CG2 C 13 21.369 0.11 . 2 . . . . 66 VAL CG2 . 18207 1 78 . 1 1 66 66 VAL N N 15 127.279 0.13 . 1 . . . . 66 VAL N . 18207 1 79 . 1 1 67 67 GLY C C 13 172.429 0.14 . 1 . . . . 67 GLY C . 18207 1 80 . 1 1 67 67 GLY CA C 13 46.619 0.16 . 1 . . . . 67 GLY CA . 18207 1 81 . 1 1 67 67 GLY N N 15 111.331 0.14 . 1 . . . . 67 GLY N . 18207 1 82 . 1 1 68 68 GLY C C 13 172.255 0.10 . 1 . . . . 68 GLY C . 18207 1 83 . 1 1 68 68 GLY CA C 13 43.323 0.23 . 1 . . . . 68 GLY CA . 18207 1 84 . 1 1 68 68 GLY N N 15 103.348 0.15 . 1 . . . . 68 GLY N . 18207 1 85 . 1 1 69 69 ALA C C 13 175.330 0.11 . 1 . . . . 69 ALA C . 18207 1 86 . 1 1 69 69 ALA CA C 13 50.320 0.14 . 1 . . . . 69 ALA CA . 18207 1 87 . 1 1 69 69 ALA CB C 13 23.325 0.07 . 1 . . . . 69 ALA CB . 18207 1 88 . 1 1 69 69 ALA N N 15 126.615 0.13 . 1 . . . . 69 ALA N . 18207 1 89 . 1 1 70 70 VAL C C 13 174.505 0.11 . 1 . . . . 70 VAL C . 18207 1 90 . 1 1 70 70 VAL CA C 13 60.056 0.12 . 1 . . . . 70 VAL CA . 18207 1 91 . 1 1 70 70 VAL CB C 13 35.837 0.09 . 1 . . . . 70 VAL CB . 18207 1 92 . 1 1 70 70 VAL CG2 C 13 21.490 0.13 . 2 . . . . 70 VAL CG2 . 18207 1 93 . 1 1 70 70 VAL N N 15 120.705 0.14 . 1 . . . . 70 VAL N . 18207 1 94 . 1 1 71 71 VAL C C 13 176.306 0.12 . 1 . . . . 71 VAL C . 18207 1 95 . 1 1 71 71 VAL CA C 13 61.132 0.13 . 1 . . . . 71 VAL CA . 18207 1 96 . 1 1 71 71 VAL CB C 13 35.210 0.09 . 1 . . . . 71 VAL CB . 18207 1 97 . 1 1 71 71 VAL CG2 C 13 20.880 0.04 . 2 . . . . 71 VAL CG2 . 18207 1 98 . 1 1 71 71 VAL N N 15 126.381 0.14 . 1 . . . . 71 VAL N . 18207 1 99 . 1 1 72 72 THR C C 13 175.525 0.09 . 1 . . . . 72 THR C . 18207 1 100 . 1 1 72 72 THR CA C 13 59.530 0.16 . 1 . . . . 72 THR CA . 18207 1 101 . 1 1 72 72 THR CB C 13 69.485 0.09 . 1 . . . . 72 THR CB . 18207 1 102 . 1 1 72 72 THR CG2 C 13 22.114 0.04 . 1 . . . . 72 THR CG2 . 18207 1 103 . 1 1 72 72 THR N N 15 115.486 0.18 . 1 . . . . 72 THR N . 18207 1 104 . 1 1 73 73 GLY C C 13 172.984 0.17 . 1 . . . . 73 GLY C . 18207 1 105 . 1 1 73 73 GLY CA C 13 44.051 0.16 . 1 . . . . 73 GLY CA . 18207 1 106 . 1 1 73 73 GLY N N 15 109.362 0.12 . 1 . . . . 73 GLY N . 18207 1 107 . 1 1 74 74 VAL C C 13 174.939 0.10 . 1 . . . . 74 VAL C . 18207 1 108 . 1 1 74 74 VAL CA C 13 61.400 0.13 . 1 . . . . 74 VAL CA . 18207 1 109 . 1 1 74 74 VAL CB C 13 34.864 0.07 . 1 . . . . 74 VAL CB . 18207 1 110 . 1 1 74 74 VAL CG1 C 13 21.012 0.10 . 2 . . . . 74 VAL CG1 . 18207 1 111 . 1 1 74 74 VAL CG2 C 13 19.382 0.04 . 2 . . . . 74 VAL CG2 . 18207 1 112 . 1 1 74 74 VAL N N 15 123.641 0.25 . 1 . . . . 74 VAL N . 18207 1 113 . 1 1 75 75 THR C C 13 172.108 0.08 . 1 . . . . 75 THR C . 18207 1 114 . 1 1 75 75 THR CA C 13 61.948 0.09 . 1 . . . . 75 THR CA . 18207 1 115 . 1 1 75 75 THR CB C 13 70.304 0.08 . 1 . . . . 75 THR CB . 18207 1 116 . 1 1 75 75 THR CG2 C 13 21.364 0.03 . 1 . . . . 75 THR CG2 . 18207 1 117 . 1 1 75 75 THR N N 15 127.767 0.11 . 1 . . . . 75 THR N . 18207 1 118 . 1 1 76 76 ALA C C 13 174.237 0.10 . 1 . . . . 76 ALA C . 18207 1 119 . 1 1 76 76 ALA CA C 13 49.791 0.11 . 1 . . . . 76 ALA CA . 18207 1 120 . 1 1 76 76 ALA CB C 13 21.341 0.04 . 1 . . . . 76 ALA CB . 18207 1 121 . 1 1 76 76 ALA N N 15 130.364 0.19 . 1 . . . . 76 ALA N . 18207 1 122 . 1 1 77 77 VAL C C 13 172.822 0.07 . 1 . . . . 77 VAL C . 18207 1 123 . 1 1 77 77 VAL CA C 13 60.662 0.07 . 1 . . . . 77 VAL CA . 18207 1 124 . 1 1 77 77 VAL CB C 13 35.860 0.08 . 1 . . . . 77 VAL CB . 18207 1 125 . 1 1 77 77 VAL CG1 C 13 21.288 0.06 . 2 . . . . 77 VAL CG1 . 18207 1 126 . 1 1 77 77 VAL CG2 C 13 20.387 0.08 . 2 . . . . 77 VAL CG2 . 18207 1 127 . 1 1 77 77 VAL N N 15 123.936 0.12 . 1 . . . . 77 VAL N . 18207 1 128 . 1 1 78 78 ALA C C 13 176.084 0.14 . 1 . . . . 78 ALA C . 18207 1 129 . 1 1 78 78 ALA CA C 13 49.887 0.16 . 1 . . . . 78 ALA CA . 18207 1 130 . 1 1 78 78 ALA CB C 13 24.879 0.07 . 1 . . . . 78 ALA CB . 18207 1 131 . 1 1 78 78 ALA N N 15 130.077 0.11 . 1 . . . . 78 ALA N . 18207 1 132 . 1 1 79 79 GLN C C 13 176.490 0.18 . 1 . . . . 79 GLN C . 18207 1 133 . 1 1 79 79 GLN CA C 13 52.391 0.19 . 1 . . . . 79 GLN CA . 18207 1 134 . 1 1 79 79 GLN CB C 13 32.897 0.05 . 1 . . . . 79 GLN CB . 18207 1 135 . 1 1 79 79 GLN CG C 13 33.555 0.00 . 1 . . . . 79 GLN CG . 18207 1 136 . 1 1 79 79 GLN CD C 13 177.543 0.14 . 1 . . . . 79 GLN CD . 18207 1 137 . 1 1 79 79 GLN N N 15 120.311 0.12 . 1 . . . . 79 GLN N . 18207 1 138 . 1 1 79 79 GLN NE2 N 15 111.085 0.10 . 1 . . . . 79 GLN NE2 . 18207 1 139 . 1 1 80 80 LYS C C 13 175.880 0.08 . 1 . . . . 80 LYS C . 18207 1 140 . 1 1 80 80 LYS CA C 13 60.412 0.08 . 1 . . . . 80 LYS CA . 18207 1 141 . 1 1 80 80 LYS CB C 13 32.293 0.08 . 1 . . . . 80 LYS CB . 18207 1 142 . 1 1 80 80 LYS CG C 13 26.664 0.07 . 1 . . . . 80 LYS CG . 18207 1 143 . 1 1 80 80 LYS CD C 13 31.444 0.10 . 1 . . . . 80 LYS CD . 18207 1 144 . 1 1 80 80 LYS CE C 13 42.177 0.06 . 1 . . . . 80 LYS CE . 18207 1 145 . 1 1 80 80 LYS N N 15 122.918 0.11 . 1 . . . . 80 LYS N . 18207 1 146 . 1 1 81 81 THR C C 13 173.506 0.10 . 1 . . . . 81 THR C . 18207 1 147 . 1 1 81 81 THR CA C 13 61.177 0.11 . 1 . . . . 81 THR CA . 18207 1 148 . 1 1 81 81 THR CB C 13 72.221 0.09 . 1 . . . . 81 THR CB . 18207 1 149 . 1 1 81 81 THR CG2 C 13 22.531 0.13 . 1 . . . . 81 THR CG2 . 18207 1 150 . 1 1 81 81 THR N N 15 113.464 0.24 . 1 . . . . 81 THR N . 18207 1 151 . 1 1 82 82 VAL C C 13 174.651 0.08 . 1 . . . . 82 VAL C . 18207 1 152 . 1 1 82 82 VAL CA C 13 61.578 0.13 . 1 . . . . 82 VAL CA . 18207 1 153 . 1 1 82 82 VAL CB C 13 33.952 0.09 . 1 . . . . 82 VAL CB . 18207 1 154 . 1 1 82 82 VAL CG2 C 13 20.326 0.21 . 2 . . . . 82 VAL CG2 . 18207 1 155 . 1 1 82 82 VAL N N 15 126.208 0.08 . 1 . . . . 82 VAL N . 18207 1 156 . 1 1 83 83 GLU C C 13 175.129 0.11 . 1 . . . . 83 GLU C . 18207 1 157 . 1 1 83 83 GLU CA C 13 53.837 0.17 . 1 . . . . 83 GLU CA . 18207 1 158 . 1 1 83 83 GLU CB C 13 33.743 0.03 . 1 . . . . 83 GLU CB . 18207 1 159 . 1 1 83 83 GLU CG C 13 35.997 0.02 . 1 . . . . 83 GLU CG . 18207 1 160 . 1 1 83 83 GLU CD C 13 183.029 0.02 . 1 . . . . 83 GLU CD . 18207 1 161 . 1 1 83 83 GLU N N 15 126.193 0.14 . 1 . . . . 83 GLU N . 18207 1 162 . 1 1 84 84 GLY C C 13 173.435 0.13 . 1 . . . . 84 GLY C . 18207 1 163 . 1 1 84 84 GLY CA C 13 45.106 0.16 . 1 . . . . 84 GLY CA . 18207 1 164 . 1 1 84 84 GLY N N 15 112.751 0.17 . 1 . . . . 84 GLY N . 18207 1 165 . 1 1 85 85 ALA C C 13 178.799 0.09 . 1 . . . . 85 ALA C . 18207 1 166 . 1 1 85 85 ALA CA C 13 53.283 0.14 . 1 . . . . 85 ALA CA . 18207 1 167 . 1 1 85 85 ALA CB C 13 18.481 0.03 . 1 . . . . 85 ALA CB . 18207 1 168 . 1 1 85 85 ALA N N 15 130.800 0.17 . 1 . . . . 85 ALA N . 18207 1 169 . 1 1 86 86 GLY C C 13 173.908 0.18 . 1 . . . . 86 GLY C . 18207 1 170 . 1 1 86 86 GLY CA C 13 46.643 0.23 . 1 . . . . 86 GLY CA . 18207 1 171 . 1 1 86 86 GLY N N 15 110.792 0.14 . 1 . . . . 86 GLY N . 18207 1 172 . 1 1 87 87 SER C C 13 173.431 0.09 . 1 . . . . 87 SER C . 18207 1 173 . 1 1 87 87 SER CA C 13 58.856 0.07 . 1 . . . . 87 SER CA . 18207 1 174 . 1 1 87 87 SER CB C 13 64.765 0.05 . 1 . . . . 87 SER CB . 18207 1 175 . 1 1 87 87 SER N N 15 115.943 0.15 . 1 . . . . 87 SER N . 18207 1 176 . 1 1 88 88 ILE C C 13 175.421 0.15 . 1 . . . . 88 ILE C . 18207 1 177 . 1 1 88 88 ILE CA C 13 60.155 0.07 . 1 . . . . 88 ILE CA . 18207 1 178 . 1 1 88 88 ILE CB C 13 40.404 0.10 . 1 . . . . 88 ILE CB . 18207 1 179 . 1 1 88 88 ILE CG1 C 13 27.351 0.07 . 1 . . . . 88 ILE CG1 . 18207 1 180 . 1 1 88 88 ILE CG2 C 13 17.544 0.05 . 1 . . . . 88 ILE CG2 . 18207 1 181 . 1 1 88 88 ILE CD1 C 13 13.367 0.02 . 1 . . . . 88 ILE CD1 . 18207 1 182 . 1 1 88 88 ILE N N 15 121.464 0.15 . 1 . . . . 88 ILE N . 18207 1 183 . 1 1 89 89 ALA C C 13 176.865 0.14 . 1 . . . . 89 ALA C . 18207 1 184 . 1 1 89 89 ALA CA C 13 54.956 0.09 . 1 . . . . 89 ALA CA . 18207 1 185 . 1 1 89 89 ALA CB C 13 18.687 0.06 . 1 . . . . 89 ALA CB . 18207 1 186 . 1 1 89 89 ALA N N 15 129.504 0.14 . 1 . . . . 89 ALA N . 18207 1 187 . 1 1 90 90 ALA C C 13 174.619 0.17 . 1 . . . . 90 ALA C . 18207 1 188 . 1 1 90 90 ALA CA C 13 51.303 0.17 . 1 . . . . 90 ALA CA . 18207 1 189 . 1 1 90 90 ALA CB C 13 20.951 0.07 . 1 . . . . 90 ALA CB . 18207 1 190 . 1 1 90 90 ALA N N 15 122.886 0.12 . 1 . . . . 90 ALA N . 18207 1 191 . 1 1 91 91 ALA C C 13 175.498 0.09 . 1 . . . . 91 ALA C . 18207 1 192 . 1 1 91 91 ALA CA C 13 49.676 0.12 . 1 . . . . 91 ALA CA . 18207 1 193 . 1 1 91 91 ALA CB C 13 23.123 0.07 . 1 . . . . 91 ALA CB . 18207 1 194 . 1 1 91 91 ALA N N 15 127.493 0.19 . 1 . . . . 91 ALA N . 18207 1 195 . 1 1 92 92 THR C C 13 174.612 0.11 . 1 . . . . 92 THR C . 18207 1 196 . 1 1 92 92 THR CA C 13 61.130 0.10 . 1 . . . . 92 THR CA . 18207 1 197 . 1 1 92 92 THR CB C 13 70.013 0.10 . 1 . . . . 92 THR CB . 18207 1 198 . 1 1 92 92 THR CG2 C 13 21.806 0.09 . 1 . . . . 92 THR CG2 . 18207 1 199 . 1 1 92 92 THR N N 15 125.436 0.12 . 1 . . . . 92 THR N . 18207 1 200 . 1 1 93 93 GLY C C 13 170.061 0.12 . 1 . . . . 93 GLY C . 18207 1 201 . 1 1 93 93 GLY CA C 13 47.540 0.08 . 1 . . . . 93 GLY CA . 18207 1 202 . 1 1 93 93 GLY N N 15 114.896 0.12 . 1 . . . . 93 GLY N . 18207 1 203 . 1 1 94 94 PHE C C 13 173.624 0.13 . 1 . . . . 94 PHE C . 18207 1 204 . 1 1 94 94 PHE CA C 13 54.588 0.11 . 1 . . . . 94 PHE CA . 18207 1 205 . 1 1 94 94 PHE CB C 13 45.804 0.06 . 1 . . . . 94 PHE CB . 18207 1 206 . 1 1 94 94 PHE N N 15 126.474 0.20 . 1 . . . . 94 PHE N . 18207 1 207 . 1 1 95 95 VAL C C 13 171.368 0.09 . 1 . . . . 95 VAL C . 18207 1 208 . 1 1 95 95 VAL CA C 13 61.239 0.10 . 1 . . . . 95 VAL CA . 18207 1 209 . 1 1 95 95 VAL CB C 13 34.898 0.10 . 1 . . . . 95 VAL CB . 18207 1 210 . 1 1 95 95 VAL CG1 C 13 22.148 0.11 . 2 . . . . 95 VAL CG1 . 18207 1 211 . 1 1 95 95 VAL CG2 C 13 20.646 0.14 . 2 . . . . 95 VAL CG2 . 18207 1 212 . 1 1 95 95 VAL N N 15 127.921 0.16 . 1 . . . . 95 VAL N . 18207 1 213 . 1 1 96 96 LYS C C 13 173.061 0.14 . 1 . . . . 96 LYS C . 18207 1 214 . 1 1 96 96 LYS CA C 13 55.024 0.09 . 1 . . . . 96 LYS CA . 18207 1 215 . 1 1 96 96 LYS CB C 13 38.066 0.15 . 1 . . . . 96 LYS CB . 18207 1 216 . 1 1 96 96 LYS CG C 13 25.764 0.10 . 1 . . . . 96 LYS CG . 18207 1 217 . 1 1 96 96 LYS CD C 13 31.078 0.09 . 1 . . . . 96 LYS CD . 18207 1 218 . 1 1 96 96 LYS CE C 13 41.798 0.07 . 1 . . . . 96 LYS CE . 18207 1 219 . 1 1 96 96 LYS N N 15 133.082 0.14 . 1 . . . . 96 LYS N . 18207 1 220 . 1 1 97 97 LYS C C 13 174.924 0.14 . 1 . . . . 97 LYS C . 18207 1 221 . 1 1 97 97 LYS CA C 13 54.137 0.09 . 1 . . . . 97 LYS CA . 18207 1 222 . 1 1 97 97 LYS CB C 13 34.078 0.15 . 1 . . . . 97 LYS CB . 18207 1 223 . 1 1 97 97 LYS CG C 13 25.054 0.12 . 1 . . . . 97 LYS CG . 18207 1 224 . 1 1 97 97 LYS CD C 13 30.586 0.16 . 1 . . . . 97 LYS CD . 18207 1 225 . 1 1 97 97 LYS CE C 13 42.141 0.11 . 1 . . . . 97 LYS CE . 18207 1 226 . 1 1 97 97 LYS N N 15 130.265 0.10 . 1 . . . . 97 LYS N . 18207 1 227 . 1 1 98 98 ASP C C 13 175.046 0.10 . 1 . . . . 98 ASP C . 18207 1 228 . 1 1 98 98 ASP CA C 13 54.937 0.24 . 1 . . . . 98 ASP CA . 18207 1 229 . 1 1 98 98 ASP N N 15 124.034 0.09 . 1 . . . . 98 ASP N . 18207 1 stop_ save_