data_17498 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17498 _Entry.Title ; Solid-state NMR assignment of alpha-synuclein amyloid fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-03-01 _Entry.Accession_date 2011-03-01 _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 Julia Gath . . . 17498 2 Birgit Habenstein . . . 17498 3 Luc Bousset . . . 17498 4 Ronald Melki . . . 17498 5 Beat Meier . H. . 17498 6 Anja Bockmann . H. . 17498 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17498 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 312 17498 '15N chemical shifts' 82 17498 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 . . 2012-04-06 2011-03-01 update BMRB 'update entry citation' 17498 1 . . 2011-07-13 2011-03-01 original author 'original release' 17498 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17498 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21744165 _Citation.Full_citation . _Citation.Title 'Solid-state NMR sequential assignments of -synuclein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 6 _Citation.Journal_issue 1 _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 51 _Citation.Page_last 55 _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 Julia Gath . . . 17498 1 2 Birgit Habenstein . . . 17498 1 3 Luc Bousset . . . 17498 1 4 Ronald Melki . . . 17498 1 5 Beat Meier . H. . 17498 1 6 Anja Bockmann . . . 17498 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17498 _Assembly.ID 1 _Assembly.Name alpha-synuclein _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14460.1 _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-nuclein 1 $alpha-synuclein A . yes native no no . . . 17498 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode alpha-synuclein _Entity.Entry_ID 17498 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-synuclein _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 ; MDVFMKGLSKAKEGVVAAAE 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 . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 2 no BMRB 16302 . alpha-synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 3 no BMRB 16342 . human_a-synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 4 no BMRB 16543 . "monomer alpha-synuclein" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 5 no BMRB 16546 . A30P_alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17498 1 6 no BMRB 16547 . E46K_alpha-synuclein . . . . . 100.00 140 99.29 100.00 5.02e-89 . . . . 17498 1 7 no BMRB 16548 . A53T_alpha-synuclein . . . . . 100.00 140 99.29 99.29 4.17e-89 . . . . 17498 1 8 no BMRB 16904 . alpha-synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 9 no BMRB 16939 . WT_alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 17498 1 10 no BMRB 17214 . A30P_alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17498 1 11 no BMRB 17648 . A30P_alpha-synuclein . . . . . 100.00 140 98.57 98.57 2.27e-87 . . . . 17498 1 12 no BMRB 17649 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 17498 1 13 no BMRB 17654 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 99.29 8.96e-88 . . . . 17498 1 14 no BMRB 17665 . aSyn . . . . . 100.00 150 100.00 100.00 5.32e-89 . . . . 17498 1 15 no BMRB 17910 . wild-type_alpha-synuclein_formed_in_phospholipid_vesicles . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 17498 1 16 no BMRB 18207 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 98.57 7.69e-88 . . . . 17498 1 17 no BMRB 18208 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 99.29 8.96e-88 . . . . 17498 1 18 no BMRB 18243 . alpha-synuclein_fibrils . . . . . 100.00 140 99.29 99.29 2.12e-88 . . . . 17498 1 19 no BMRB 18857 . alpha_synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 20 no BMRB 18860 . a-synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 21 no BMRB 19257 . Alpha-synuclein . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 22 no BMRB 19337 . aSyn . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 23 no BMRB 19338 . aSyn_A53T . . . . . 100.00 140 99.29 99.29 4.17e-89 . . . . 17498 1 24 no BMRB 19344 . aSyn_S87N . . . . . 100.00 140 99.29 100.00 4.55e-89 . . . . 17498 1 25 no BMRB 19345 . aSyn_A53T&S87N . . . . . 100.00 140 98.57 99.29 2.03e-88 . . . . 17498 1 26 no BMRB 19350 . acet_aSyn . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 27 no BMRB 19351 . acet_aSyn_A53T . . . . . 100.00 140 99.29 99.29 4.17e-89 . . . . 17498 1 28 no BMRB 25227 . aSyn-WT . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 29 no BMRB 25228 . H50Q . . . . . 100.00 140 99.29 99.29 1.80e-88 . . . . 17498 1 30 no PDB 1XQ8 . "Human Micelle-Bound Alpha-Synuclein" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 31 no PDB 2KKW . "Slas-Micelle Bound Alpha-Synuclein" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 32 no DBJ BAB29375 . "unnamed protein product [Mus musculus]" . . . . . 72.86 122 97.06 99.02 2.67e-56 . . . . 17498 1 33 no DBJ BAF82858 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 34 no DBJ BAG73790 . "synuclein, alpha [synthetic construct]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 35 no EMBL CAG33339 . "SNCA [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 36 no EMBL CAG46454 . "SNCA [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 37 no GB AAA16117 . "AD amyloid [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 38 no GB AAC02114 . "NACP/alpha-synuclein [Homo sapiens]" . . . . . 100.00 140 98.57 98.57 5.92e-88 . . . . 17498 1 39 no GB AAG30302 . "SNCA isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 40 no GB AAH13293 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 41 no GB AAI08276 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 42 no REF NP_000336 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 43 no REF NP_001009158 . "alpha-synuclein [Pan troglodytes]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 44 no REF NP_001032222 . "alpha-synuclein [Sus scrofa]" . . . . . 100.00 140 97.86 97.86 1.65e-86 . . . . 17498 1 45 no REF NP_001129014 . "alpha-synuclein [Pongo abelii]" . . . . . 100.00 140 99.29 99.29 1.99e-88 . . . . 17498 1 46 no REF NP_001139526 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 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" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 48 no SP P61139 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 99.29 100.00 2.50e-89 . . . . 17498 1 49 no SP P61140 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 100.00 100.00 1.19e-89 . . . . 17498 1 50 no SP P61142 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 98.57 100.00 3.46e-89 . . . . 17498 1 51 no SP P61143 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 98.57 100.00 3.46e-89 . . . . 17498 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 . 17498 1 2 . ASP . 17498 1 3 . VAL . 17498 1 4 . PHE . 17498 1 5 . MET . 17498 1 6 . LYS . 17498 1 7 . GLY . 17498 1 8 . LEU . 17498 1 9 . SER . 17498 1 10 . LYS . 17498 1 11 . ALA . 17498 1 12 . LYS . 17498 1 13 . GLU . 17498 1 14 . GLY . 17498 1 15 . VAL . 17498 1 16 . VAL . 17498 1 17 . ALA . 17498 1 18 . ALA . 17498 1 19 . ALA . 17498 1 20 . GLU . 17498 1 21 . LYS . 17498 1 22 . THR . 17498 1 23 . LYS . 17498 1 24 . GLN . 17498 1 25 . GLY . 17498 1 26 . VAL . 17498 1 27 . ALA . 17498 1 28 . GLU . 17498 1 29 . ALA . 17498 1 30 . ALA . 17498 1 31 . GLY . 17498 1 32 . LYS . 17498 1 33 . THR . 17498 1 34 . LYS . 17498 1 35 . GLU . 17498 1 36 . GLY . 17498 1 37 . VAL . 17498 1 38 . LEU . 17498 1 39 . TYR . 17498 1 40 . VAL . 17498 1 41 . GLY . 17498 1 42 . SER . 17498 1 43 . LYS . 17498 1 44 . THR . 17498 1 45 . LYS . 17498 1 46 . GLU . 17498 1 47 . GLY . 17498 1 48 . VAL . 17498 1 49 . VAL . 17498 1 50 . HIS . 17498 1 51 . GLY . 17498 1 52 . VAL . 17498 1 53 . ALA . 17498 1 54 . THR . 17498 1 55 . VAL . 17498 1 56 . ALA . 17498 1 57 . GLU . 17498 1 58 . LYS . 17498 1 59 . THR . 17498 1 60 . LYS . 17498 1 61 . GLU . 17498 1 62 . GLN . 17498 1 63 . VAL . 17498 1 64 . THR . 17498 1 65 . ASN . 17498 1 66 . VAL . 17498 1 67 . GLY . 17498 1 68 . GLY . 17498 1 69 . ALA . 17498 1 70 . VAL . 17498 1 71 . VAL . 17498 1 72 . THR . 17498 1 73 . GLY . 17498 1 74 . VAL . 17498 1 75 . THR . 17498 1 76 . ALA . 17498 1 77 . VAL . 17498 1 78 . ALA . 17498 1 79 . GLN . 17498 1 80 . LYS . 17498 1 81 . THR . 17498 1 82 . VAL . 17498 1 83 . GLU . 17498 1 84 . GLY . 17498 1 85 . ALA . 17498 1 86 . GLY . 17498 1 87 . SER . 17498 1 88 . ILE . 17498 1 89 . ALA . 17498 1 90 . ALA . 17498 1 91 . ALA . 17498 1 92 . THR . 17498 1 93 . GLY . 17498 1 94 . PHE . 17498 1 95 . VAL . 17498 1 96 . LYS . 17498 1 97 . LYS . 17498 1 98 . ASP . 17498 1 99 . GLN . 17498 1 100 . LEU . 17498 1 101 . GLY . 17498 1 102 . LYS . 17498 1 103 . ASN . 17498 1 104 . GLU . 17498 1 105 . GLU . 17498 1 106 . GLY . 17498 1 107 . ALA . 17498 1 108 . PRO . 17498 1 109 . GLN . 17498 1 110 . GLU . 17498 1 111 . GLY . 17498 1 112 . ILE . 17498 1 113 . LEU . 17498 1 114 . GLU . 17498 1 115 . ASP . 17498 1 116 . MET . 17498 1 117 . PRO . 17498 1 118 . VAL . 17498 1 119 . ASP . 17498 1 120 . PRO . 17498 1 121 . ASP . 17498 1 122 . ASN . 17498 1 123 . GLU . 17498 1 124 . ALA . 17498 1 125 . TYR . 17498 1 126 . GLU . 17498 1 127 . MET . 17498 1 128 . PRO . 17498 1 129 . SER . 17498 1 130 . GLU . 17498 1 131 . GLU . 17498 1 132 . GLY . 17498 1 133 . TYR . 17498 1 134 . GLN . 17498 1 135 . ASP . 17498 1 136 . TYR . 17498 1 137 . GLU . 17498 1 138 . PRO . 17498 1 139 . GLU . 17498 1 140 . ALA . 17498 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 17498 1 . ASP 2 2 17498 1 . VAL 3 3 17498 1 . PHE 4 4 17498 1 . MET 5 5 17498 1 . LYS 6 6 17498 1 . GLY 7 7 17498 1 . LEU 8 8 17498 1 . SER 9 9 17498 1 . LYS 10 10 17498 1 . ALA 11 11 17498 1 . LYS 12 12 17498 1 . GLU 13 13 17498 1 . GLY 14 14 17498 1 . VAL 15 15 17498 1 . VAL 16 16 17498 1 . ALA 17 17 17498 1 . ALA 18 18 17498 1 . ALA 19 19 17498 1 . GLU 20 20 17498 1 . LYS 21 21 17498 1 . THR 22 22 17498 1 . LYS 23 23 17498 1 . GLN 24 24 17498 1 . GLY 25 25 17498 1 . VAL 26 26 17498 1 . ALA 27 27 17498 1 . GLU 28 28 17498 1 . ALA 29 29 17498 1 . ALA 30 30 17498 1 . GLY 31 31 17498 1 . LYS 32 32 17498 1 . THR 33 33 17498 1 . LYS 34 34 17498 1 . GLU 35 35 17498 1 . GLY 36 36 17498 1 . VAL 37 37 17498 1 . LEU 38 38 17498 1 . TYR 39 39 17498 1 . VAL 40 40 17498 1 . GLY 41 41 17498 1 . SER 42 42 17498 1 . LYS 43 43 17498 1 . THR 44 44 17498 1 . LYS 45 45 17498 1 . GLU 46 46 17498 1 . GLY 47 47 17498 1 . VAL 48 48 17498 1 . VAL 49 49 17498 1 . HIS 50 50 17498 1 . GLY 51 51 17498 1 . VAL 52 52 17498 1 . ALA 53 53 17498 1 . THR 54 54 17498 1 . VAL 55 55 17498 1 . ALA 56 56 17498 1 . GLU 57 57 17498 1 . LYS 58 58 17498 1 . THR 59 59 17498 1 . LYS 60 60 17498 1 . GLU 61 61 17498 1 . GLN 62 62 17498 1 . VAL 63 63 17498 1 . THR 64 64 17498 1 . ASN 65 65 17498 1 . VAL 66 66 17498 1 . GLY 67 67 17498 1 . GLY 68 68 17498 1 . ALA 69 69 17498 1 . VAL 70 70 17498 1 . VAL 71 71 17498 1 . THR 72 72 17498 1 . GLY 73 73 17498 1 . VAL 74 74 17498 1 . THR 75 75 17498 1 . ALA 76 76 17498 1 . VAL 77 77 17498 1 . ALA 78 78 17498 1 . GLN 79 79 17498 1 . LYS 80 80 17498 1 . THR 81 81 17498 1 . VAL 82 82 17498 1 . GLU 83 83 17498 1 . GLY 84 84 17498 1 . ALA 85 85 17498 1 . GLY 86 86 17498 1 . SER 87 87 17498 1 . ILE 88 88 17498 1 . ALA 89 89 17498 1 . ALA 90 90 17498 1 . ALA 91 91 17498 1 . THR 92 92 17498 1 . GLY 93 93 17498 1 . PHE 94 94 17498 1 . VAL 95 95 17498 1 . LYS 96 96 17498 1 . LYS 97 97 17498 1 . ASP 98 98 17498 1 . GLN 99 99 17498 1 . LEU 100 100 17498 1 . GLY 101 101 17498 1 . LYS 102 102 17498 1 . ASN 103 103 17498 1 . GLU 104 104 17498 1 . GLU 105 105 17498 1 . GLY 106 106 17498 1 . ALA 107 107 17498 1 . PRO 108 108 17498 1 . GLN 109 109 17498 1 . GLU 110 110 17498 1 . GLY 111 111 17498 1 . ILE 112 112 17498 1 . LEU 113 113 17498 1 . GLU 114 114 17498 1 . ASP 115 115 17498 1 . MET 116 116 17498 1 . PRO 117 117 17498 1 . VAL 118 118 17498 1 . ASP 119 119 17498 1 . PRO 120 120 17498 1 . ASP 121 121 17498 1 . ASN 122 122 17498 1 . GLU 123 123 17498 1 . ALA 124 124 17498 1 . TYR 125 125 17498 1 . GLU 126 126 17498 1 . MET 127 127 17498 1 . PRO 128 128 17498 1 . SER 129 129 17498 1 . GLU 130 130 17498 1 . GLU 131 131 17498 1 . GLY 132 132 17498 1 . TYR 133 133 17498 1 . GLN 134 134 17498 1 . ASP 135 135 17498 1 . TYR 136 136 17498 1 . GLU 137 137 17498 1 . PRO 138 138 17498 1 . GLU 139 139 17498 1 . ALA 140 140 17498 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 17498 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17498 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 17498 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET . . . . . . 17498 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17498 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% H2O' _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 '[U-100% 13C; U-100% 15N]' . . 1 $alpha-synuclein . . 10-30 . . mg . . . . 17498 1 2 TRIS 'natural abundance' . . . . . . 5 . . mM . . . . 17498 1 3 DSS 'natural abundance' . . . . . . 0.5 . . mg . . . . 17498 1 4 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17498 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 17498 _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 7.5 . pH 17498 1 pressure 1 . atm 17498 1 temperature 273 . K 17498 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNmr_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNmr_Analysis _Software.Entry_ID 17498 _Software.ID 1 _Software.Name ANALYSIS _Software.Version 2.1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 17498 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17498 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17498 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17498 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 17498 2 processing 17498 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 17498 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 17498 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 17498 _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 Bruker Avance . 600 . . . 17498 1 2 spectrometer_2 Bruker Avance . 850 . . . 17498 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 17498 _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 NCACB' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 2 '3D NCOCA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 3 '3D NCACO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 4 '3D CANCO' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 5 '3D CAN(CO)CA' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 6 '2D DARR 80ms' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 1 7 '3D CCC' no . . . . . . . . . . 1 $sample_1 solid . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 17498 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 17498 _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 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 17498 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 17498 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 17498 _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 '3D NCACB' . . . 17498 1 2 '3D NCOCA' . . . 17498 1 3 '3D NCACO' . . . 17498 1 4 '3D CANCO' . . . 17498 1 5 '3D CAN(CO)CA' . . . 17498 1 6 '2D DARR 80ms' . . . 17498 1 7 '3D CCC' . . . 17498 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 1 1 MET C C 13 171.528 0.054 . 1 . . . . 1 Met C . 17498 1 2 . 1 1 1 1 MET CA C 13 55.333 0.132 . 1 . . . . 1 Met CA . 17498 1 3 . 1 1 1 1 MET CB C 13 33.395 0.115 . 1 . . . . 1 Met CB . 17498 1 4 . 1 1 1 1 MET CG C 13 33.956 0.111 . 1 . . . . 1 Met CG . 17498 1 5 . 1 1 1 1 MET CE C 13 18.408 0.000 . 1 . . . . 1 Met CE . 17498 1 6 . 1 1 2 2 ASP C C 13 174.278 0.069 . 1 . . . . 2 Asp C . 17498 1 7 . 1 1 2 2 ASP CA C 13 52.976 0.100 . 1 . . . . 2 Asp CA . 17498 1 8 . 1 1 2 2 ASP CB C 13 43.522 0.079 . 1 . . . . 2 Asp CB . 17498 1 9 . 1 1 2 2 ASP CG C 13 180.667 0.042 . 1 . . . . 2 Asp CG . 17498 1 10 . 1 1 2 2 ASP N N 15 127.705 0.203 . 1 . . . . 2 Asp N . 17498 1 11 . 1 1 3 3 VAL C C 13 174.821 0.065 . 1 . . . . 3 Val C . 17498 1 12 . 1 1 3 3 VAL CA C 13 60.960 0.115 . 1 . . . . 3 Val CA . 17498 1 13 . 1 1 3 3 VAL CB C 13 36.183 0.082 . 1 . . . . 3 Val CB . 17498 1 14 . 1 1 3 3 VAL CG2 C 13 21.832 0.174 . 1 . . . . 3 Val CG2 . 17498 1 15 . 1 1 3 3 VAL N N 15 123.066 0.139 . 1 . . . . 3 Val N . 17498 1 16 . 1 1 5 5 MET C C 13 173.560 0.096 . 1 . . . . 5 Met C . 17498 1 17 . 1 1 5 5 MET CA C 13 54.162 0.109 . 1 . . . . 5 Met CA . 17498 1 18 . 1 1 5 5 MET CB C 13 37.472 0.166 . 1 . . . . 5 Met CB . 17498 1 19 . 1 1 5 5 MET CG C 13 31.774 0.097 . 1 . . . . 5 Met CG . 17498 1 20 . 1 1 5 5 MET N N 15 126.219 0.083 . 1 . . . . 5 Met N . 17498 1 21 . 1 1 6 6 LYS C C 13 176.039 0.099 . 1 . . . . 6 Lys C . 17498 1 22 . 1 1 6 6 LYS CA C 13 53.593 0.121 . 1 . . . . 6 Lys CA . 17498 1 23 . 1 1 6 6 LYS CB C 13 37.135 0.068 . 1 . . . . 6 Lys CB . 17498 1 24 . 1 1 6 6 LYS CG C 13 24.019 0.057 . 1 . . . . 6 Lys CG . 17498 1 25 . 1 1 6 6 LYS CD C 13 29.645 0.053 . 1 . . . . 6 Lys CD . 17498 1 26 . 1 1 6 6 LYS CE C 13 41.090 0.155 . 1 . . . . 6 Lys CE . 17498 1 27 . 1 1 6 6 LYS N N 15 117.147 0.166 . 1 . . . . 6 Lys N . 17498 1 28 . 1 1 7 7 GLY C C 13 173.818 0.147 . 1 . . . . 7 Gly C . 17498 1 29 . 1 1 7 7 GLY CA C 13 44.291 0.049 . 1 . . . . 7 Gly CA . 17498 1 30 . 1 1 7 7 GLY N N 15 105.240 0.408 . 1 . . . . 7 Gly N . 17498 1 31 . 1 1 8 8 LEU C C 13 175.698 0.037 . 1 . . . . 8 Leu C . 17498 1 32 . 1 1 8 8 LEU CA C 13 55.921 0.079 . 1 . . . . 8 Leu CA . 17498 1 33 . 1 1 8 8 LEU CB C 13 43.250 0.084 . 1 . . . . 8 Leu CB . 17498 1 34 . 1 1 8 8 LEU CG C 13 25.781 0.099 . 1 . . . . 8 Leu CG . 17498 1 35 . 1 1 8 8 LEU CD1 C 13 24.635 0.000 . 2 . . . . 8 Leu CD1 . 17498 1 36 . 1 1 8 8 LEU CD2 C 13 27.826 0.000 . 2 . . . . 8 Leu CD2 . 17498 1 37 . 1 1 8 8 LEU N N 15 118.348 0.082 . 1 . . . . 8 Leu N . 17498 1 38 . 1 1 9 9 SER C C 13 172.173 0.065 . 1 . . . . 9 Ser C . 17498 1 39 . 1 1 9 9 SER CA C 13 57.748 0.083 . 1 . . . . 9 Ser CA . 17498 1 40 . 1 1 9 9 SER CB C 13 66.648 0.077 . 1 . . . . 9 Ser CB . 17498 1 41 . 1 1 9 9 SER N N 15 114.848 0.234 . 1 . . . . 9 Ser N . 17498 1 42 . 1 1 10 10 LYS C C 13 175.754 0.108 . 1 . . . . 10 Lys C . 17498 1 43 . 1 1 10 10 LYS CA C 13 54.454 0.166 . 1 . . . . 10 Lys CA . 17498 1 44 . 1 1 10 10 LYS CB C 13 35.245 0.157 . 1 . . . . 10 Lys CB . 17498 1 45 . 1 1 10 10 LYS N N 15 123.172 0.477 . 1 . . . . 10 Lys N . 17498 1 46 . 1 1 11 11 ALA C C 13 175.933 0.030 . 1 . . . . 11 Ala C . 17498 1 47 . 1 1 11 11 ALA CA C 13 50.026 0.117 . 1 . . . . 11 Ala CA . 17498 1 48 . 1 1 11 11 ALA CB C 13 23.687 0.117 . 1 . . . . 11 Ala CB . 17498 1 49 . 1 1 11 11 ALA N N 15 123.215 0.104 . 1 . . . . 11 Ala N . 17498 1 50 . 1 1 12 12 LYS C C 13 175.680 0.072 . 1 . . . . 12 Lys C . 17498 1 51 . 1 1 12 12 LYS CA C 13 55.314 0.057 . 1 . . . . 12 Lys CA . 17498 1 52 . 1 1 12 12 LYS CB C 13 34.868 0.133 . 1 . . . . 12 Lys CB . 17498 1 53 . 1 1 12 12 LYS N N 15 123.928 0.032 . 1 . . . . 12 Lys N . 17498 1 54 . 1 1 13 13 GLU C C 13 176.136 0.080 . 1 . . . . 13 Glu C . 17498 1 55 . 1 1 13 13 GLU CA C 13 56.513 0.034 . 1 . . . . 13 Glu CA . 17498 1 56 . 1 1 13 13 GLU CB C 13 25.951 0.067 . 1 . . . . 13 Glu CB . 17498 1 57 . 1 1 13 13 GLU CG C 13 33.777 0.148 . 1 . . . . 13 Glu CG . 17498 1 58 . 1 1 13 13 GLU CD C 13 184.212 0.054 . 1 . . . . 13 Glu CD . 17498 1 59 . 1 1 13 13 GLU N N 15 121.978 0.080 . 1 . . . . 13 Glu N . 17498 1 60 . 1 1 14 14 GLY C C 13 171.316 0.064 . 1 . . . . 14 Gly C . 17498 1 61 . 1 1 14 14 GLY CA C 13 46.188 0.075 . 1 . . . . 14 Gly CA . 17498 1 62 . 1 1 14 14 GLY N N 15 93.604 0.222 . 1 . . . . 14 Gly N . 17498 1 63 . 1 1 15 15 VAL C C 13 175.154 0.055 . 1 . . . . 15 Val C . 17498 1 64 . 1 1 15 15 VAL CA C 13 60.451 0.087 . 1 . . . . 15 Val CA . 17498 1 65 . 1 1 15 15 VAL CB C 13 37.930 0.093 . 1 . . . . 15 Val CB . 17498 1 66 . 1 1 15 15 VAL CG1 C 13 21.338 0.111 . 2 . . . . 15 Val CG1 . 17498 1 67 . 1 1 15 15 VAL CG2 C 13 22.150 0.073 . 2 . . . . 15 Val CG2 . 17498 1 68 . 1 1 15 15 VAL N N 15 116.392 0.177 . 1 . . . . 15 Val N . 17498 1 69 . 1 1 16 16 VAL C C 13 173.435 0.074 . 1 . . . . 16 Val C . 17498 1 70 . 1 1 16 16 VAL CA C 13 61.853 0.102 . 1 . . . . 16 Val CA . 17498 1 71 . 1 1 16 16 VAL CB C 13 33.709 0.072 . 1 . . . . 16 Val CB . 17498 1 72 . 1 1 16 16 VAL CG1 C 13 21.586 0.148 . 2 . . . . 16 Val CG1 . 17498 1 73 . 1 1 16 16 VAL CG2 C 13 22.259 0.106 . 2 . . . . 16 Val CG2 . 17498 1 74 . 1 1 16 16 VAL N N 15 123.978 0.092 . 1 . . . . 16 Val N . 17498 1 75 . 1 1 17 17 ALA C C 13 173.438 0.096 . 1 . . . . 17 Ala C . 17498 1 76 . 1 1 17 17 ALA CA C 13 49.761 0.125 . 1 . . . . 17 Ala CA . 17498 1 77 . 1 1 17 17 ALA CB C 13 19.129 0.122 . 1 . . . . 17 Ala CB . 17498 1 78 . 1 1 17 17 ALA N N 15 129.894 0.149 . 1 . . . . 17 Ala N . 17498 1 79 . 1 1 18 18 ALA C C 13 173.875 0.090 . 1 . . . . 18 Ala C . 17498 1 80 . 1 1 18 18 ALA CA C 13 51.144 0.057 . 1 . . . . 18 Ala CA . 17498 1 81 . 1 1 18 18 ALA CB C 13 20.767 0.120 . 1 . . . . 18 Ala CB . 17498 1 82 . 1 1 18 18 ALA N N 15 126.403 0.094 . 1 . . . . 18 Ala N . 17498 1 83 . 1 1 19 19 ALA C C 13 176.274 0.080 . 1 . . . . 19 Ala C . 17498 1 84 . 1 1 19 19 ALA CA C 13 49.936 0.136 . 1 . . . . 19 Ala CA . 17498 1 85 . 1 1 19 19 ALA CB C 13 21.016 0.089 . 1 . . . . 19 Ala CB . 17498 1 86 . 1 1 19 19 ALA N N 15 125.592 0.188 . 1 . . . . 19 Ala N . 17498 1 87 . 1 1 20 20 GLU C C 13 176.711 0.062 . 1 . . . . 20 Glu C . 17498 1 88 . 1 1 20 20 GLU CA C 13 59.990 0.088 . 1 . . . . 20 Glu CA . 17498 1 89 . 1 1 20 20 GLU CB C 13 31.027 0.088 . 1 . . . . 20 Glu CB . 17498 1 90 . 1 1 20 20 GLU CG C 13 39.386 0.121 . 1 . . . . 20 Glu CG . 17498 1 91 . 1 1 20 20 GLU CD C 13 183.859 0.028 . 1 . . . . 20 Glu CD . 17498 1 92 . 1 1 20 20 GLU N N 15 123.385 0.131 . 1 . . . . 20 Glu N . 17498 1 93 . 1 1 21 21 LYS C C 13 174.659 0.087 . 1 . . . . 21 Lys C . 17498 1 94 . 1 1 21 21 LYS CA C 13 57.383 0.095 . 1 . . . . 21 Lys CA . 17498 1 95 . 1 1 21 21 LYS CB C 13 27.509 0.092 . 1 . . . . 21 Lys CB . 17498 1 96 . 1 1 21 21 LYS CG C 13 24.052 0.115 . 1 . . . . 21 Lys CG . 17498 1 97 . 1 1 21 21 LYS CD C 13 29.951 0.090 . 1 . . . . 21 Lys CD . 17498 1 98 . 1 1 21 21 LYS CE C 13 37.601 0.049 . 1 . . . . 21 Lys CE . 17498 1 99 . 1 1 21 21 LYS N N 15 108.754 0.260 . 1 . . . . 21 Lys N . 17498 1 100 . 1 1 22 22 THR C C 13 173.075 0.050 . 1 . . . . 22 Thr C . 17498 1 101 . 1 1 22 22 THR CA C 13 65.742 0.138 . 1 . . . . 22 Thr CA . 17498 1 102 . 1 1 22 22 THR CB C 13 68.927 0.079 . 1 . . . . 22 Thr CB . 17498 1 103 . 1 1 22 22 THR CG2 C 13 22.212 0.026 . 1 . . . . 22 Thr CG2 . 17498 1 104 . 1 1 22 22 THR N N 15 119.729 0.324 . 1 . . . . 22 Thr N . 17498 1 105 . 1 1 23 23 LYS C C 13 174.348 0.080 . 1 . . . . 23 Lys C . 17498 1 106 . 1 1 23 23 LYS CA C 13 54.659 0.083 . 1 . . . . 23 Lys CA . 17498 1 107 . 1 1 23 23 LYS CB C 13 37.799 0.080 . 1 . . . . 23 Lys CB . 17498 1 108 . 1 1 23 23 LYS CG C 13 25.806 0.116 . 1 . . . . 23 Lys CG . 17498 1 109 . 1 1 23 23 LYS CD C 13 30.284 0.115 . 1 . . . . 23 Lys CD . 17498 1 110 . 1 1 23 23 LYS CE C 13 41.705 0.111 . 1 . . . . 23 Lys CE . 17498 1 111 . 1 1 23 23 LYS N N 15 124.301 0.354 . 1 . . . . 23 Lys N . 17498 1 112 . 1 1 24 24 GLN C C 13 175.786 0.081 . 1 . . . . 24 Gln C . 17498 1 113 . 1 1 24 24 GLN CA C 13 52.983 0.097 . 1 . . . . 24 Gln CA . 17498 1 114 . 1 1 24 24 GLN CB C 13 33.133 0.111 . 1 . . . . 24 Gln CB . 17498 1 115 . 1 1 24 24 GLN CG C 13 33.715 0.034 . 1 . . . . 24 Gln CG . 17498 1 116 . 1 1 24 24 GLN CD C 13 177.569 0.065 . 1 . . . . 24 Gln CD . 17498 1 117 . 1 1 24 24 GLN N N 15 121.730 0.047 . 1 . . . . 24 Gln N . 17498 1 118 . 1 1 24 24 GLN NE2 N 15 108.782 0.000 . 1 . . . . 24 Gln NE2 . 17498 1 119 . 1 1 25 25 GLY C C 13 174.135 0.094 . 1 . . . . 25 Gly C . 17498 1 120 . 1 1 25 25 GLY CA C 13 49.444 0.141 . 1 . . . . 25 Gly CA . 17498 1 121 . 1 1 25 25 GLY N N 15 114.637 0.240 . 1 . . . . 25 Gly N . 17498 1 122 . 1 1 26 26 VAL C C 13 172.291 0.086 . 1 . . . . 26 Val C . 17498 1 123 . 1 1 26 26 VAL CA C 13 59.350 0.118 . 1 . . . . 26 Val CA . 17498 1 124 . 1 1 26 26 VAL CB C 13 37.387 0.084 . 1 . . . . 26 Val CB . 17498 1 125 . 1 1 26 26 VAL CG1 C 13 21.232 0.126 . 2 . . . . 26 Val CG1 . 17498 1 126 . 1 1 26 26 VAL CG2 C 13 24.789 0.117 . 2 . . . . 26 Val CG2 . 17498 1 127 . 1 1 26 26 VAL N N 15 115.098 0.299 . 1 . . . . 26 Val N . 17498 1 128 . 1 1 27 27 ALA C C 13 174.932 0.088 . 1 . . . . 27 Ala C . 17498 1 129 . 1 1 27 27 ALA CA C 13 49.267 0.106 . 1 . . . . 27 Ala CA . 17498 1 130 . 1 1 27 27 ALA CB C 13 22.475 0.082 . 1 . . . . 27 Ala CB . 17498 1 131 . 1 1 27 27 ALA N N 15 128.650 0.172 . 1 . . . . 27 Ala N . 17498 1 132 . 1 1 28 28 GLU C C 13 173.846 0.083 . 1 . . . . 28 Glu C . 17498 1 133 . 1 1 28 28 GLU CA C 13 54.220 0.094 . 1 . . . . 28 Glu CA . 17498 1 134 . 1 1 28 28 GLU CB C 13 33.166 0.095 . 1 . . . . 28 Glu CB . 17498 1 135 . 1 1 28 28 GLU CG C 13 36.188 0.037 . 1 . . . . 28 Glu CG . 17498 1 136 . 1 1 28 28 GLU CD C 13 183.229 0.034 . 1 . . . . 28 Glu CD . 17498 1 137 . 1 1 28 28 GLU N N 15 120.474 0.185 . 1 . . . . 28 Glu N . 17498 1 138 . 1 1 29 29 ALA C C 13 175.941 0.060 . 1 . . . . 29 Ala C . 17498 1 139 . 1 1 29 29 ALA CA C 13 49.852 0.100 . 1 . . . . 29 Ala CA . 17498 1 140 . 1 1 29 29 ALA CB C 13 24.688 0.121 . 1 . . . . 29 Ala CB . 17498 1 141 . 1 1 29 29 ALA N N 15 123.948 0.155 . 1 . . . . 29 Ala N . 17498 1 142 . 1 1 30 30 ALA C C 13 175.197 0.112 . 1 . . . . 30 Ala C . 17498 1 143 . 1 1 30 30 ALA CA C 13 50.443 0.119 . 1 . . . . 30 Ala CA . 17498 1 144 . 1 1 30 30 ALA CB C 13 22.733 0.123 . 1 . . . . 30 Ala CB . 17498 1 145 . 1 1 30 30 ALA N N 15 124.864 0.106 . 1 . . . . 30 Ala N . 17498 1 146 . 1 1 31 31 GLY C C 13 173.208 0.206 . 1 . . . . 31 Gly C . 17498 1 147 . 1 1 31 31 GLY CA C 13 44.216 0.076 . 1 . . . . 31 Gly CA . 17498 1 148 . 1 1 31 31 GLY N N 15 107.177 0.395 . 1 . . . . 31 Gly N . 17498 1 149 . 1 1 32 32 LYS C C 13 176.023 0.163 . 1 . . . . 32 Lys C . 17498 1 150 . 1 1 32 32 LYS CA C 13 57.680 0.144 . 1 . . . . 32 Lys CA . 17498 1 151 . 1 1 32 32 LYS CB C 13 29.534 0.168 . 1 . . . . 32 Lys CB . 17498 1 152 . 1 1 32 32 LYS CG C 13 26.719 0.132 . 1 . . . . 32 Lys CG . 17498 1 153 . 1 1 32 32 LYS CE C 13 42.610 0.000 . 1 . . . . 32 Lys CE . 17498 1 154 . 1 1 32 32 LYS N N 15 117.861 0.098 . 1 . . . . 32 Lys N . 17498 1 155 . 1 1 33 33 THR C C 13 175.534 0.149 . 1 . . . . 33 Thr C . 17498 1 156 . 1 1 33 33 THR CA C 13 60.029 0.090 . 1 . . . . 33 Thr CA . 17498 1 157 . 1 1 33 33 THR CB C 13 69.919 0.098 . 1 . . . . 33 Thr CB . 17498 1 158 . 1 1 33 33 THR CG2 C 13 21.846 0.091 . 1 . . . . 33 Thr CG2 . 17498 1 159 . 1 1 33 33 THR N N 15 104.064 0.181 . 1 . . . . 33 Thr N . 17498 1 160 . 1 1 34 34 LYS C C 13 176.451 0.035 . 1 . . . . 34 Lys C . 17498 1 161 . 1 1 34 34 LYS CA C 13 56.288 0.045 . 1 . . . . 34 Lys CA . 17498 1 162 . 1 1 34 34 LYS CB C 13 37.139 0.027 . 1 . . . . 34 Lys CB . 17498 1 163 . 1 1 34 34 LYS N N 15 120.113 0.171 . 1 . . . . 34 Lys N . 17498 1 164 . 1 1 35 35 GLU C C 13 176.491 0.113 . 1 . . . . 35 Glu C . 17498 1 165 . 1 1 35 35 GLU CA C 13 55.066 0.118 . 1 . . . . 35 Glu CA . 17498 1 166 . 1 1 35 35 GLU CB C 13 33.757 0.125 . 1 . . . . 35 Glu CB . 17498 1 167 . 1 1 35 35 GLU CG C 13 38.085 0.113 . 1 . . . . 35 Glu CG . 17498 1 168 . 1 1 35 35 GLU CD C 13 185.148 0.107 . 1 . . . . 35 Glu CD . 17498 1 169 . 1 1 35 35 GLU N N 15 123.591 0.060 . 1 . . . . 35 Glu N . 17498 1 170 . 1 1 36 36 GLY C C 13 169.922 0.090 . 1 . . . . 36 Gly C . 17498 1 171 . 1 1 36 36 GLY CA C 13 48.739 0.080 . 1 . . . . 36 Gly CA . 17498 1 172 . 1 1 36 36 GLY N N 15 116.008 0.172 . 1 . . . . 36 Gly N . 17498 1 173 . 1 1 37 37 VAL C C 13 172.139 0.054 . 1 . . . . 37 Val C . 17498 1 174 . 1 1 37 37 VAL CA C 13 60.825 0.093 . 1 . . . . 37 Val CA . 17498 1 175 . 1 1 37 37 VAL CB C 13 35.763 0.109 . 1 . . . . 37 Val CB . 17498 1 176 . 1 1 37 37 VAL CG1 C 13 20.962 0.066 . 2 . . . . 37 Val CG1 . 17498 1 177 . 1 1 37 37 VAL CG2 C 13 19.502 0.041 . 2 . . . . 37 Val CG2 . 17498 1 178 . 1 1 37 37 VAL N N 15 124.506 0.199 . 1 . . . . 37 Val N . 17498 1 179 . 1 1 38 38 LEU C C 13 172.838 0.051 . 1 . . . . 38 Leu C . 17498 1 180 . 1 1 38 38 LEU CA C 13 53.099 0.107 . 1 . . . . 38 Leu CA . 17498 1 181 . 1 1 38 38 LEU CB C 13 45.924 0.039 . 1 . . . . 38 Leu CB . 17498 1 182 . 1 1 38 38 LEU CG C 13 28.247 0.074 . 1 . . . . 38 Leu CG . 17498 1 183 . 1 1 38 38 LEU N N 15 128.798 0.169 . 1 . . . . 38 Leu N . 17498 1 184 . 1 1 39 39 TYR C C 13 172.971 0.104 . 1 . . . . 39 Tyr C . 17498 1 185 . 1 1 39 39 TYR CA C 13 56.545 0.125 . 1 . . . . 39 Tyr CA . 17498 1 186 . 1 1 39 39 TYR CB C 13 41.917 0.043 . 1 . . . . 39 Tyr CB . 17498 1 187 . 1 1 39 39 TYR CD1 C 13 132.846 0.000 . 3 . . . . 39 Tyr CD1 . 17498 1 188 . 1 1 39 39 TYR CE1 C 13 118.368 0.047 . 3 . . . . 39 Tyr CE1 . 17498 1 189 . 1 1 39 39 TYR CZ C 13 157.041 0.000 . 1 . . . . 39 Tyr CZ . 17498 1 190 . 1 1 39 39 TYR N N 15 126.453 0.211 . 1 . . . . 39 Tyr N . 17498 1 191 . 1 1 40 40 VAL C C 13 173.367 0.122 . 1 . . . . 40 Val C . 17498 1 192 . 1 1 40 40 VAL CA C 13 60.977 0.114 . 1 . . . . 40 Val CA . 17498 1 193 . 1 1 40 40 VAL CB C 13 34.658 0.052 . 1 . . . . 40 Val CB . 17498 1 194 . 1 1 40 40 VAL CG1 C 13 22.900 0.059 . 2 . . . . 40 Val CG1 . 17498 1 195 . 1 1 40 40 VAL CG2 C 13 22.276 0.129 . 2 . . . . 40 Val CG2 . 17498 1 196 . 1 1 40 40 VAL N N 15 126.953 0.119 . 1 . . . . 40 Val N . 17498 1 197 . 1 1 41 41 GLY C C 13 171.896 0.022 . 1 . . . . 41 Gly C . 17498 1 198 . 1 1 41 41 GLY CA C 13 43.977 0.103 . 1 . . . . 41 Gly CA . 17498 1 199 . 1 1 41 41 GLY N N 15 111.323 0.370 . 1 . . . . 41 Gly N . 17498 1 200 . 1 1 42 42 SER C C 13 174.621 0.037 . 1 . . . . 42 Ser C . 17498 1 201 . 1 1 42 42 SER CA C 13 54.547 0.221 . 1 . . . . 42 Ser CA . 17498 1 202 . 1 1 42 42 SER CB C 13 64.522 0.107 . 1 . . . . 42 Ser CB . 17498 1 203 . 1 1 42 42 SER N N 15 115.765 0.357 . 1 . . . . 42 Ser N . 17498 1 204 . 1 1 43 43 LYS C C 13 175.000 0.073 . 1 . . . . 43 Lys C . 17498 1 205 . 1 1 43 43 LYS CA C 13 54.279 0.038 . 1 . . . . 43 Lys CA . 17498 1 206 . 1 1 43 43 LYS CB C 13 35.248 0.016 . 1 . . . . 43 Lys CB . 17498 1 207 . 1 1 43 43 LYS N N 15 122.499 0.013 . 1 . . . . 43 Lys N . 17498 1 208 . 1 1 58 58 LYS C C 13 175.976 0.082 . 1 . . . . 58 Lys C . 17498 1 209 . 1 1 58 58 LYS CA C 13 55.316 0.127 . 1 . . . . 58 Lys CA . 17498 1 210 . 1 1 58 58 LYS CB C 13 33.475 0.000 . 1 . . . . 58 Lys CB . 17498 1 211 . 1 1 59 59 THR C C 13 174.257 0.090 . 1 . . . . 59 Thr C . 17498 1 212 . 1 1 59 59 THR CA C 13 59.765 0.079 . 1 . . . . 59 Thr CA . 17498 1 213 . 1 1 59 59 THR CB C 13 71.940 0.122 . 1 . . . . 59 Thr CB . 17498 1 214 . 1 1 59 59 THR CG2 C 13 21.107 0.071 . 1 . . . . 59 Thr CG2 . 17498 1 215 . 1 1 59 59 THR N N 15 113.333 0.220 . 1 . . . . 59 Thr N . 17498 1 216 . 1 1 60 60 LYS C C 13 175.793 0.023 . 1 . . . . 60 Lys C . 17498 1 217 . 1 1 60 60 LYS CA C 13 55.634 0.062 . 1 . . . . 60 Lys CA . 17498 1 218 . 1 1 60 60 LYS CB C 13 36.527 0.062 . 1 . . . . 60 Lys CB . 17498 1 219 . 1 1 60 60 LYS CG C 13 25.824 0.000 . 1 . . . . 60 Lys CG . 17498 1 220 . 1 1 60 60 LYS N N 15 121.686 0.230 . 1 . . . . 60 Lys N . 17498 1 221 . 1 1 61 61 GLU C C 13 175.543 0.145 . 1 . . . . 61 Glu C . 17498 1 222 . 1 1 61 61 GLU CA C 13 55.178 0.080 . 1 . . . . 61 Glu CA . 17498 1 223 . 1 1 61 61 GLU CB C 13 34.863 0.072 . 1 . . . . 61 Glu CB . 17498 1 224 . 1 1 61 61 GLU CG C 13 36.391 0.111 . 1 . . . . 61 Glu CG . 17498 1 225 . 1 1 61 61 GLU CD C 13 183.197 0.046 . 1 . . . . 61 Glu CD . 17498 1 226 . 1 1 61 61 GLU N N 15 122.214 0.090 . 1 . . . . 61 Glu N . 17498 1 227 . 1 1 62 62 GLN C C 13 175.168 0.123 . 1 . . . . 62 Gln C . 17498 1 228 . 1 1 62 62 GLN CA C 13 55.028 0.215 . 1 . . . . 62 Gln CA . 17498 1 229 . 1 1 62 62 GLN CB C 13 33.325 0.049 . 1 . . . . 62 Gln CB . 17498 1 230 . 1 1 62 62 GLN N N 15 121.587 0.200 . 1 . . . . 62 Gln N . 17498 1 231 . 1 1 63 63 VAL C C 13 174.753 0.099 . 1 . . . . 63 Val C . 17498 1 232 . 1 1 63 63 VAL CA C 13 61.463 0.070 . 1 . . . . 63 Val CA . 17498 1 233 . 1 1 63 63 VAL CB C 13 36.529 0.044 . 1 . . . . 63 Val CB . 17498 1 234 . 1 1 63 63 VAL CG2 C 13 22.478 0.000 . 1 . . . . 63 Val CG2 . 17498 1 235 . 1 1 63 63 VAL N N 15 124.418 0.272 . 1 . . . . 63 Val N . 17498 1 236 . 1 1 64 64 THR C C 13 172.622 0.069 . 1 . . . . 64 Thr C . 17498 1 237 . 1 1 64 64 THR CA C 13 62.431 0.092 . 1 . . . . 64 Thr CA . 17498 1 238 . 1 1 64 64 THR CB C 13 69.943 0.080 . 1 . . . . 64 Thr CB . 17498 1 239 . 1 1 64 64 THR CG2 C 13 21.411 0.082 . 1 . . . . 64 Thr CG2 . 17498 1 240 . 1 1 64 64 THR N N 15 125.196 0.244 . 1 . . . . 64 Thr N . 17498 1 241 . 1 1 65 65 ASN C C 13 172.617 0.093 . 1 . . . . 65 Asn C . 17498 1 242 . 1 1 65 65 ASN CA C 13 52.007 0.194 . 1 . . . . 65 Asn CA . 17498 1 243 . 1 1 65 65 ASN CB C 13 43.329 0.131 . 1 . . . . 65 Asn CB . 17498 1 244 . 1 1 65 65 ASN N N 15 124.023 0.259 . 1 . . . . 65 Asn N . 17498 1 245 . 1 1 66 66 VAL C C 13 177.687 0.076 . 1 . . . . 66 Val C . 17498 1 246 . 1 1 66 66 VAL CA C 13 60.670 0.100 . 1 . . . . 66 Val CA . 17498 1 247 . 1 1 66 66 VAL CG1 C 13 19.986 0.045 . 2 . . . . 66 Val CG1 . 17498 1 248 . 1 1 66 66 VAL CG2 C 13 21.057 0.046 . 2 . . . . 66 Val CG2 . 17498 1 249 . 1 1 66 66 VAL N N 15 125.825 0.145 . 1 . . . . 66 Val N . 17498 1 250 . 1 1 67 67 GLY C C 13 172.877 0.063 . 1 . . . . 67 Gly C . 17498 1 251 . 1 1 67 67 GLY CA C 13 46.309 0.090 . 1 . . . . 67 Gly CA . 17498 1 252 . 1 1 67 67 GLY N N 15 110.272 0.263 . 1 . . . . 67 Gly N . 17498 1 253 . 1 1 68 68 GLY C C 13 172.520 0.090 . 1 . . . . 68 Gly C . 17498 1 254 . 1 1 68 68 GLY CA C 13 44.304 0.111 . 1 . . . . 68 Gly CA . 17498 1 255 . 1 1 68 68 GLY N N 15 102.862 0.314 . 1 . . . . 68 Gly N . 17498 1 256 . 1 1 69 69 ALA C C 13 175.934 0.091 . 1 . . . . 69 Ala C . 17498 1 257 . 1 1 69 69 ALA CA C 13 50.678 0.143 . 1 . . . . 69 Ala CA . 17498 1 258 . 1 1 69 69 ALA CB C 13 21.784 0.078 . 1 . . . . 69 Ala CB . 17498 1 259 . 1 1 69 69 ALA N N 15 123.380 0.186 . 1 . . . . 69 Ala N . 17498 1 260 . 1 1 70 70 VAL C C 13 175.051 0.095 . 1 . . . . 70 Val C . 17498 1 261 . 1 1 70 70 VAL CA C 13 60.361 0.097 . 1 . . . . 70 Val CA . 17498 1 262 . 1 1 70 70 VAL CB C 13 36.603 0.067 . 1 . . . . 70 Val CB . 17498 1 263 . 1 1 70 70 VAL CG1 C 13 22.268 0.093 . 2 . . . . 70 Val CG1 . 17498 1 264 . 1 1 70 70 VAL CG2 C 13 22.915 0.138 . 2 . . . . 70 Val CG2 . 17498 1 265 . 1 1 70 70 VAL N N 15 118.298 0.275 . 1 . . . . 70 Val N . 17498 1 266 . 1 1 71 71 VAL C C 13 176.496 0.106 . 1 . . . . 71 Val C . 17498 1 267 . 1 1 71 71 VAL CA C 13 61.430 0.068 . 1 . . . . 71 Val CA . 17498 1 268 . 1 1 71 71 VAL CB C 13 34.647 0.122 . 1 . . . . 71 Val CB . 17498 1 269 . 1 1 71 71 VAL CG1 C 13 20.096 0.073 . 2 . . . . 71 Val CG1 . 17498 1 270 . 1 1 71 71 VAL CG2 C 13 20.806 0.091 . 2 . . . . 71 Val CG2 . 17498 1 271 . 1 1 71 71 VAL N N 15 125.303 0.386 . 1 . . . . 71 Val N . 17498 1 272 . 1 1 72 72 THR C C 13 174.967 0.085 . 1 . . . . 72 Thr C . 17498 1 273 . 1 1 72 72 THR CA C 13 60.681 0.124 . 1 . . . . 72 Thr CA . 17498 1 274 . 1 1 72 72 THR CB C 13 68.608 0.070 . 1 . . . . 72 Thr CB . 17498 1 275 . 1 1 72 72 THR CG2 C 13 22.753 0.067 . 1 . . . . 72 Thr CG2 . 17498 1 276 . 1 1 72 72 THR N N 15 117.400 0.211 . 1 . . . . 72 Thr N . 17498 1 277 . 1 1 73 73 GLY C C 13 171.988 0.126 . 1 . . . . 73 Gly C . 17498 1 278 . 1 1 73 73 GLY CA C 13 43.979 0.108 . 1 . . . . 73 Gly CA . 17498 1 279 . 1 1 73 73 GLY N N 15 108.598 0.173 . 1 . . . . 73 Gly N . 17498 1 280 . 1 1 74 74 VAL C C 13 174.947 0.073 . 1 . . . . 74 Val C . 17498 1 281 . 1 1 74 74 VAL CA C 13 60.757 0.155 . 1 . . . . 74 Val CA . 17498 1 282 . 1 1 74 74 VAL CB C 13 35.950 0.137 . 1 . . . . 74 Val CB . 17498 1 283 . 1 1 74 74 VAL CG1 C 13 21.875 0.122 . 2 . . . . 74 Val CG1 . 17498 1 284 . 1 1 74 74 VAL CG2 C 13 22.897 0.076 . 2 . . . . 74 Val CG2 . 17498 1 285 . 1 1 74 74 VAL N N 15 123.773 0.383 . 1 . . . . 74 Val N . 17498 1 286 . 1 1 75 75 THR C C 13 172.733 0.095 . 1 . . . . 75 Thr C . 17498 1 287 . 1 1 75 75 THR CA C 13 58.488 0.053 . 1 . . . . 75 Thr CA . 17498 1 288 . 1 1 75 75 THR CB C 13 71.919 0.147 . 1 . . . . 75 Thr CB . 17498 1 289 . 1 1 75 75 THR CG2 C 13 20.776 0.166 . 1 . . . . 75 Thr CG2 . 17498 1 290 . 1 1 75 75 THR N N 15 112.758 0.200 . 1 . . . . 75 Thr N . 17498 1 291 . 1 1 76 76 ALA C C 13 177.642 0.065 . 1 . . . . 76 Ala C . 17498 1 292 . 1 1 76 76 ALA CA C 13 50.629 0.112 . 1 . . . . 76 Ala CA . 17498 1 293 . 1 1 76 76 ALA CB C 13 24.005 0.072 . 1 . . . . 76 Ala CB . 17498 1 294 . 1 1 76 76 ALA N N 15 120.368 0.451 . 1 . . . . 76 Ala N . 17498 1 295 . 1 1 77 77 VAL C C 13 172.902 0.090 . 1 . . . . 77 Val C . 17498 1 296 . 1 1 77 77 VAL CA C 13 61.079 0.116 . 1 . . . . 77 Val CA . 17498 1 297 . 1 1 77 77 VAL CB C 13 36.737 0.146 . 1 . . . . 77 Val CB . 17498 1 298 . 1 1 77 77 VAL CG1 C 13 20.317 0.093 . 2 . . . . 77 Val CG1 . 17498 1 299 . 1 1 77 77 VAL CG2 C 13 21.627 0.172 . 2 . . . . 77 Val CG2 . 17498 1 300 . 1 1 77 77 VAL N N 15 121.626 0.391 . 1 . . . . 77 Val N . 17498 1 301 . 1 1 78 78 ALA C C 13 176.941 0.054 . 1 . . . . 78 Ala C . 17498 1 302 . 1 1 78 78 ALA CA C 13 50.050 0.114 . 1 . . . . 78 Ala CA . 17498 1 303 . 1 1 78 78 ALA CB C 13 20.510 0.103 . 1 . . . . 78 Ala CB . 17498 1 304 . 1 1 78 78 ALA N N 15 127.542 0.206 . 1 . . . . 78 Ala N . 17498 1 305 . 1 1 79 79 GLN C C 13 174.338 0.089 . 1 . . . . 79 Gln C . 17498 1 306 . 1 1 79 79 GLN CA C 13 52.405 0.105 . 1 . . . . 79 Gln CA . 17498 1 307 . 1 1 79 79 GLN CB C 13 33.069 0.073 . 1 . . . . 79 Gln CB . 17498 1 308 . 1 1 79 79 GLN CG C 13 31.336 0.097 . 1 . . . . 79 Gln CG . 17498 1 309 . 1 1 79 79 GLN CD C 13 178.716 0.034 . 1 . . . . 79 Gln CD . 17498 1 310 . 1 1 79 79 GLN N N 15 115.919 0.092 . 1 . . . . 79 Gln N . 17498 1 311 . 1 1 79 79 GLN NE2 N 15 108.174 0.000 . 1 . . . . 79 Gln NE2 . 17498 1 312 . 1 1 80 80 LYS C C 13 176.200 0.165 . 1 . . . . 80 Lys C . 17498 1 313 . 1 1 80 80 LYS CA C 13 56.845 0.100 . 1 . . . . 80 Lys CA . 17498 1 314 . 1 1 80 80 LYS CB C 13 30.464 0.178 . 1 . . . . 80 Lys CB . 17498 1 315 . 1 1 80 80 LYS CG C 13 27.217 0.125 . 1 . . . . 80 Lys CG . 17498 1 316 . 1 1 80 80 LYS CE C 13 43.077 0.072 . 1 . . . . 80 Lys CE . 17498 1 317 . 1 1 80 80 LYS N N 15 119.622 0.077 . 1 . . . . 80 Lys N . 17498 1 318 . 1 1 81 81 THR C C 13 174.410 0.054 . 1 . . . . 81 Thr C . 17498 1 319 . 1 1 81 81 THR CA C 13 68.705 0.114 . 1 . . . . 81 Thr CA . 17498 1 320 . 1 1 81 81 THR CB C 13 67.755 0.141 . 1 . . . . 81 Thr CB . 17498 1 321 . 1 1 81 81 THR CG2 C 13 22.892 0.103 . 1 . . . . 81 Thr CG2 . 17498 1 322 . 1 1 81 81 THR N N 15 116.116 0.158 . 1 . . . . 81 Thr N . 17498 1 323 . 1 1 82 82 VAL C C 13 173.256 0.082 . 1 . . . . 82 Val C . 17498 1 324 . 1 1 82 82 VAL CA C 13 62.490 0.085 . 1 . . . . 82 Val CA . 17498 1 325 . 1 1 82 82 VAL CB C 13 33.340 0.087 . 1 . . . . 82 Val CB . 17498 1 326 . 1 1 82 82 VAL CG2 C 13 21.245 0.062 . 1 . . . . 82 Val CG2 . 17498 1 327 . 1 1 82 82 VAL N N 15 118.071 0.048 . 1 . . . . 82 Val N . 17498 1 328 . 1 1 83 83 GLU C C 13 174.964 0.047 . 1 . . . . 83 Glu C . 17498 1 329 . 1 1 83 83 GLU CA C 13 53.716 0.087 . 1 . . . . 83 Glu CA . 17498 1 330 . 1 1 83 83 GLU CB C 13 30.208 0.097 . 1 . . . . 83 Glu CB . 17498 1 331 . 1 1 83 83 GLU CG C 13 35.610 0.214 . 1 . . . . 83 Glu CG . 17498 1 332 . 1 1 83 83 GLU CD C 13 182.693 0.054 . 1 . . . . 83 Glu CD . 17498 1 333 . 1 1 83 83 GLU N N 15 128.704 0.210 . 1 . . . . 83 Glu N . 17498 1 334 . 1 1 84 84 GLY C C 13 172.049 0.031 . 1 . . . . 84 Gly C . 17498 1 335 . 1 1 84 84 GLY CA C 13 43.921 0.089 . 1 . . . . 84 Gly CA . 17498 1 336 . 1 1 84 84 GLY N N 15 112.633 0.287 . 1 . . . . 84 Gly N . 17498 1 337 . 1 1 85 85 ALA C C 13 177.610 0.128 . 1 . . . . 85 Ala C . 17498 1 338 . 1 1 85 85 ALA CA C 13 51.252 0.124 . 1 . . . . 85 Ala CA . 17498 1 339 . 1 1 85 85 ALA CB C 13 18.983 0.062 . 1 . . . . 85 Ala CB . 17498 1 340 . 1 1 85 85 ALA N N 15 119.180 0.345 . 1 . . . . 85 Ala N . 17498 1 341 . 1 1 86 86 GLY C C 13 170.848 0.122 . 1 . . . . 86 Gly C . 17498 1 342 . 1 1 86 86 GLY CA C 13 45.353 0.128 . 1 . . . . 86 Gly CA . 17498 1 343 . 1 1 86 86 GLY N N 15 106.754 0.373 . 1 . . . . 86 Gly N . 17498 1 344 . 1 1 87 87 SER C C 13 173.036 0.063 . 1 . . . . 87 Ser C . 17498 1 345 . 1 1 87 87 SER CA C 13 56.315 0.086 . 1 . . . . 87 Ser CA . 17498 1 346 . 1 1 87 87 SER CB C 13 67.198 0.076 . 1 . . . . 87 Ser CB . 17498 1 347 . 1 1 87 87 SER N N 15 106.853 0.456 . 1 . . . . 87 Ser N . 17498 1 348 . 1 1 88 88 ILE C C 13 175.531 0.144 . 1 . . . . 88 Ile C . 17498 1 349 . 1 1 88 88 ILE CA C 13 60.634 0.061 . 1 . . . . 88 Ile CA . 17498 1 350 . 1 1 88 88 ILE CB C 13 41.986 0.041 . 1 . . . . 88 Ile CB . 17498 1 351 . 1 1 88 88 ILE CG1 C 13 28.359 0.069 . 1 . . . . 88 Ile CG1 . 17498 1 352 . 1 1 88 88 ILE CG2 C 13 18.924 0.050 . 1 . . . . 88 Ile CG2 . 17498 1 353 . 1 1 88 88 ILE CD1 C 13 14.509 0.127 . 1 . . . . 88 Ile CD1 . 17498 1 354 . 1 1 88 88 ILE N N 15 117.813 0.195 . 1 . . . . 88 Ile N . 17498 1 355 . 1 1 89 89 ALA C C 13 177.283 0.054 . 1 . . . . 89 Ala C . 17498 1 356 . 1 1 89 89 ALA CA C 13 50.365 0.130 . 1 . . . . 89 Ala CA . 17498 1 357 . 1 1 89 89 ALA CB C 13 22.811 0.105 . 1 . . . . 89 Ala CB . 17498 1 358 . 1 1 89 89 ALA N N 15 128.841 0.422 . 1 . . . . 89 Ala N . 17498 1 359 . 1 1 90 90 ALA C C 13 174.904 0.063 . 1 . . . . 90 Ala C . 17498 1 360 . 1 1 90 90 ALA CA C 13 54.083 0.101 . 1 . . . . 90 Ala CA . 17498 1 361 . 1 1 90 90 ALA CB C 13 18.402 0.061 . 1 . . . . 90 Ala CB . 17498 1 362 . 1 1 90 90 ALA N N 15 123.431 0.359 . 1 . . . . 90 Ala N . 17498 1 363 . 1 1 91 91 ALA C C 13 175.730 0.069 . 1 . . . . 91 Ala C . 17498 1 364 . 1 1 91 91 ALA CA C 13 50.501 0.086 . 1 . . . . 91 Ala CA . 17498 1 365 . 1 1 91 91 ALA CB C 13 22.506 0.169 . 1 . . . . 91 Ala CB . 17498 1 366 . 1 1 91 91 ALA N N 15 120.952 0.259 . 1 . . . . 91 Ala N . 17498 1 367 . 1 1 92 92 THR C C 13 173.322 0.088 . 1 . . . . 92 Thr C . 17498 1 368 . 1 1 92 92 THR CA C 13 61.296 0.074 . 1 . . . . 92 Thr CA . 17498 1 369 . 1 1 92 92 THR CB C 13 70.893 0.086 . 1 . . . . 92 Thr CB . 17498 1 370 . 1 1 92 92 THR CG2 C 13 21.575 0.275 . 1 . . . . 92 Thr CG2 . 17498 1 371 . 1 1 92 92 THR N N 15 119.618 0.327 . 1 . . . . 92 Thr N . 17498 1 372 . 1 1 93 93 GLY C C 13 171.404 0.085 . 1 . . . . 93 Gly C . 17498 1 373 . 1 1 93 93 GLY CA C 13 44.710 0.092 . 1 . . . . 93 Gly CA . 17498 1 374 . 1 1 93 93 GLY N N 15 108.615 0.296 . 1 . . . . 93 Gly N . 17498 1 375 . 1 1 94 94 PHE CA C 13 54.546 0.014 . 1 . . . . 94 Phe CA . 17498 1 376 . 1 1 94 94 PHE N N 15 123.478 0.456 . 1 . . . . 94 Phe N . 17498 1 377 . 1 1 95 95 VAL C C 13 171.457 0.082 . 1 . . . . 95 Val C . 17498 1 378 . 1 1 95 95 VAL CA C 13 61.633 0.021 . 1 . . . . 95 Val CA . 17498 1 379 . 1 1 95 95 VAL CB C 13 34.939 0.002 . 1 . . . . 95 Val CB . 17498 1 380 . 1 1 95 95 VAL CG1 C 13 20.728 0.022 . 2 . . . . 95 Val CG1 . 17498 1 381 . 1 1 95 95 VAL CG2 C 13 23.270 0.040 . 2 . . . . 95 Val CG2 . 17498 1 382 . 1 1 95 95 VAL N N 15 126.654 0.026 . 1 . . . . 95 Val N . 17498 1 383 . 1 1 96 96 LYS C C 13 173.785 0.113 . 1 . . . . 96 Lys C . 17498 1 384 . 1 1 96 96 LYS CA C 13 54.191 0.125 . 1 . . . . 96 Lys CA . 17498 1 385 . 1 1 96 96 LYS CB C 13 38.263 0.022 . 1 . . . . 96 Lys CB . 17498 1 386 . 1 1 96 96 LYS CG C 13 24.468 0.011 . 1 . . . . 96 Lys CG . 17498 1 387 . 1 1 96 96 LYS N N 15 130.679 0.194 . 1 . . . . 96 Lys N . 17498 1 388 . 1 1 97 97 LYS C C 13 174.875 0.072 . 1 . . . . 97 Lys C . 17498 1 389 . 1 1 97 97 LYS CA C 13 54.009 0.115 . 1 . . . . 97 Lys CA . 17498 1 390 . 1 1 97 97 LYS CB C 13 35.178 0.003 . 1 . . . . 97 Lys CB . 17498 1 391 . 1 1 97 97 LYS CG C 13 25.097 0.107 . 1 . . . . 97 Lys CG . 17498 1 392 . 1 1 97 97 LYS CD C 13 32.135 0.032 . 1 . . . . 97 Lys CD . 17498 1 393 . 1 1 97 97 LYS CE C 13 41.336 0.088 . 1 . . . . 97 Lys CE . 17498 1 394 . 1 1 97 97 LYS N N 15 125.593 0.112 . 1 . . . . 97 Lys N . 17498 1 stop_ save_