data_17214 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17214 _Entry.Title ; A30P alpha-synuclein fibrils ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-09-28 _Entry.Accession_date 2010-09-28 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Luisel Lemkau . R. . 17214 2 Gemma Comellas . C. . 17214 3 Kathryn Kloepper . D. . 17214 4 Wendy Woods . S. . 17214 5 Julia George . M. . 17214 6 Chad Rienstra . M. . 17214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 17214 '15N chemical shifts' 52 17214 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-05-24 2010-09-28 update BMRB 'update entry citation' 17214 1 . . 2012-02-20 2010-09-28 original author 'original release' 17214 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17214 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22334684 _Citation.Full_citation . _Citation.Title 'Mutant protein A30P -synuclein adopts wild-type fibril structure, despite slower fibrillation kinetics.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 14 _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 11526 _Citation.Page_last 11532 _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 Luisel Lemkau . R. . 17214 1 2 Gemma Comellas . . . 17214 1 3 Kathryn Kloepper . D. . 17214 1 4 Wendy Woods . S. . 17214 1 5 Julia George . M. . 17214 1 6 Chad Rienstra . M. . 17214 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID alpha-synuclein 17214 1 'magic-angle spinning' 17214 1 mutants 17214 1 'parkinson's disease' 17214 1 'solid-state NMR' 17214 1 wild-type 17214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17214 _Assembly.ID 1 _Assembly.Name 'alpha-synuclein fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14.4 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'alpha-synuclein fibrils' 1 $A30P_alpha-synuclein A . yes native no no . . . 17214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A30P_alpha-synuclein _Entity.Sf_category entity _Entity.Sf_framecode A30P_alpha-synuclein _Entity.Entry_ID 17214 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A30P_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 KTKQGVAEAPGKTKEGVLYV GSKTKEGVVHGVATVAEKTK EQVTNVGGAVVTGVTAVAQK TVEGAGSIAAATGFVKKDQL GKNEEGAPQEGILEDMPVDP DNEAYEMPSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 140 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 16300 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 2 no BMRB 16302 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 3 no BMRB 16342 . human_a-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 4 no BMRB 16543 . "monomer alpha-synuclein" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 5 no BMRB 16546 . A30P_alpha-synuclein . . . . . 100.00 140 100.00 100.00 8.85e-90 . . . . 17214 1 6 no BMRB 16547 . E46K_alpha-synuclein . . . . . 100.00 140 98.57 99.29 5.19e-88 . . . . 17214 1 7 no BMRB 16548 . A53T_alpha-synuclein . . . . . 100.00 140 98.57 98.57 3.39e-88 . . . . 17214 1 8 no BMRB 16904 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 9 no BMRB 16939 . WT_alpha-synuclein_fibrils . . . . . 100.00 140 98.57 98.57 2.29e-87 . . . . 17214 1 10 no BMRB 17498 . alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 11 no BMRB 17648 . A30P_alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.39e-88 . . . . 17214 1 12 no BMRB 17649 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 97.86 97.86 7.87e-87 . . . . 17214 1 13 no BMRB 17654 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 97.86 98.57 6.54e-87 . . . . 17214 1 14 no BMRB 17665 . aSyn . . . . . 100.00 150 99.29 99.29 4.82e-88 . . . . 17214 1 15 no BMRB 17910 . wild-type_alpha-synuclein_formed_in_phospholipid_vesicles . . . . . 100.00 140 98.57 98.57 2.29e-87 . . . . 17214 1 16 no BMRB 18207 . A53T_alpha-synuclein_fibrils . . . . . 100.00 140 97.86 97.86 7.87e-87 . . . . 17214 1 17 no BMRB 18208 . E46K_alpha-synuclein_fibrils . . . . . 100.00 140 97.86 98.57 6.54e-87 . . . . 17214 1 18 no BMRB 18243 . alpha-synuclein_fibrils . . . . . 100.00 140 98.57 98.57 2.29e-87 . . . . 17214 1 19 no BMRB 18857 . alpha_synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 20 no BMRB 18860 . a-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 21 no BMRB 19257 . Alpha-synuclein . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 22 no BMRB 19337 . aSyn . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 23 no BMRB 19338 . aSyn_A53T . . . . . 100.00 140 98.57 98.57 3.39e-88 . . . . 17214 1 24 no BMRB 19344 . aSyn_S87N . . . . . 100.00 140 98.57 99.29 4.66e-88 . . . . 17214 1 25 no BMRB 19345 . aSyn_A53T&S87N . . . . . 100.00 140 97.86 98.57 1.88e-87 . . . . 17214 1 26 no BMRB 19350 . acet_aSyn . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 27 no BMRB 19351 . acet_aSyn_A53T . . . . . 100.00 140 98.57 98.57 3.39e-88 . . . . 17214 1 28 no BMRB 25227 . aSyn-WT . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 29 no BMRB 25228 . H50Q . . . . . 100.00 140 98.57 98.57 1.47e-87 . . . . 17214 1 30 no PDB 1XQ8 . "Human Micelle-Bound Alpha-Synuclein" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 31 no PDB 2KKW . "Slas-Micelle Bound Alpha-Synuclein" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 32 no DBJ BAF82858 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 33 no DBJ BAG73790 . "synuclein, alpha [synthetic construct]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 34 no EMBL CAG33339 . "SNCA [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 35 no EMBL CAG46454 . "SNCA [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 36 no GB AAA16117 . "AD amyloid [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 37 no GB AAC02114 . "NACP/alpha-synuclein [Homo sapiens]" . . . . . 100.00 140 97.86 97.86 3.67e-87 . . . . 17214 1 38 no GB AAG30302 . "SNCA isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 39 no GB AAH13293 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 40 no GB AAI08276 . "Synuclein, alpha (non A4 component of amyloid precursor) [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 41 no REF NP_000336 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 42 no REF NP_001009158 . "alpha-synuclein [Pan troglodytes]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 43 no REF NP_001032222 . "alpha-synuclein [Sus scrofa]" . . . . . 100.00 140 97.14 97.14 1.60e-85 . . . . 17214 1 44 no REF NP_001129014 . "alpha-synuclein [Pongo abelii]" . . . . . 100.00 140 98.57 98.57 1.06e-87 . . . . 17214 1 45 no REF NP_001139526 . "alpha-synuclein isoform NACP140 [Homo sapiens]" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 46 no SP P37840 . "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 47 no SP P61139 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 98.57 99.29 2.73e-88 . . . . 17214 1 48 no SP P61140 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 99.29 99.29 1.04e-88 . . . . 17214 1 49 no SP P61142 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.86 99.29 3.21e-88 . . . . 17214 1 50 no SP P61143 . "RecName: Full=Alpha-synuclein" . . . . . 100.00 140 97.86 99.29 3.21e-88 . . . . 17214 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 . 17214 1 2 . ASP . 17214 1 3 . VAL . 17214 1 4 . PHE . 17214 1 5 . MET . 17214 1 6 . LYS . 17214 1 7 . GLY . 17214 1 8 . LEU . 17214 1 9 . SER . 17214 1 10 . LYS . 17214 1 11 . ALA . 17214 1 12 . LYS . 17214 1 13 . GLU . 17214 1 14 . GLY . 17214 1 15 . VAL . 17214 1 16 . VAL . 17214 1 17 . ALA . 17214 1 18 . ALA . 17214 1 19 . ALA . 17214 1 20 . GLU . 17214 1 21 . LYS . 17214 1 22 . THR . 17214 1 23 . LYS . 17214 1 24 . GLN . 17214 1 25 . GLY . 17214 1 26 . VAL . 17214 1 27 . ALA . 17214 1 28 . GLU . 17214 1 29 . ALA . 17214 1 30 . PRO . 17214 1 31 . GLY . 17214 1 32 . LYS . 17214 1 33 . THR . 17214 1 34 . LYS . 17214 1 35 . GLU . 17214 1 36 . GLY . 17214 1 37 . VAL . 17214 1 38 . LEU . 17214 1 39 . TYR . 17214 1 40 . VAL . 17214 1 41 . GLY . 17214 1 42 . SER . 17214 1 43 . LYS . 17214 1 44 . THR . 17214 1 45 . LYS . 17214 1 46 . GLU . 17214 1 47 . GLY . 17214 1 48 . VAL . 17214 1 49 . VAL . 17214 1 50 . HIS . 17214 1 51 . GLY . 17214 1 52 . VAL . 17214 1 53 . ALA . 17214 1 54 . THR . 17214 1 55 . VAL . 17214 1 56 . ALA . 17214 1 57 . GLU . 17214 1 58 . LYS . 17214 1 59 . THR . 17214 1 60 . LYS . 17214 1 61 . GLU . 17214 1 62 . GLN . 17214 1 63 . VAL . 17214 1 64 . THR . 17214 1 65 . ASN . 17214 1 66 . VAL . 17214 1 67 . GLY . 17214 1 68 . GLY . 17214 1 69 . ALA . 17214 1 70 . VAL . 17214 1 71 . VAL . 17214 1 72 . THR . 17214 1 73 . GLY . 17214 1 74 . VAL . 17214 1 75 . THR . 17214 1 76 . ALA . 17214 1 77 . VAL . 17214 1 78 . ALA . 17214 1 79 . GLN . 17214 1 80 . LYS . 17214 1 81 . THR . 17214 1 82 . VAL . 17214 1 83 . GLU . 17214 1 84 . GLY . 17214 1 85 . ALA . 17214 1 86 . GLY . 17214 1 87 . SER . 17214 1 88 . ILE . 17214 1 89 . ALA . 17214 1 90 . ALA . 17214 1 91 . ALA . 17214 1 92 . THR . 17214 1 93 . GLY . 17214 1 94 . PHE . 17214 1 95 . VAL . 17214 1 96 . LYS . 17214 1 97 . LYS . 17214 1 98 . ASP . 17214 1 99 . GLN . 17214 1 100 . LEU . 17214 1 101 . GLY . 17214 1 102 . LYS . 17214 1 103 . ASN . 17214 1 104 . GLU . 17214 1 105 . GLU . 17214 1 106 . GLY . 17214 1 107 . ALA . 17214 1 108 . PRO . 17214 1 109 . GLN . 17214 1 110 . GLU . 17214 1 111 . GLY . 17214 1 112 . ILE . 17214 1 113 . LEU . 17214 1 114 . GLU . 17214 1 115 . ASP . 17214 1 116 . MET . 17214 1 117 . PRO . 17214 1 118 . VAL . 17214 1 119 . ASP . 17214 1 120 . PRO . 17214 1 121 . ASP . 17214 1 122 . ASN . 17214 1 123 . GLU . 17214 1 124 . ALA . 17214 1 125 . TYR . 17214 1 126 . GLU . 17214 1 127 . MET . 17214 1 128 . PRO . 17214 1 129 . SER . 17214 1 130 . GLU . 17214 1 131 . GLU . 17214 1 132 . GLY . 17214 1 133 . TYR . 17214 1 134 . GLN . 17214 1 135 . ASP . 17214 1 136 . TYR . 17214 1 137 . GLU . 17214 1 138 . PRO . 17214 1 139 . GLU . 17214 1 140 . ALA . 17214 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 17214 1 . ASP 2 2 17214 1 . VAL 3 3 17214 1 . PHE 4 4 17214 1 . MET 5 5 17214 1 . LYS 6 6 17214 1 . GLY 7 7 17214 1 . LEU 8 8 17214 1 . SER 9 9 17214 1 . LYS 10 10 17214 1 . ALA 11 11 17214 1 . LYS 12 12 17214 1 . GLU 13 13 17214 1 . GLY 14 14 17214 1 . VAL 15 15 17214 1 . VAL 16 16 17214 1 . ALA 17 17 17214 1 . ALA 18 18 17214 1 . ALA 19 19 17214 1 . GLU 20 20 17214 1 . LYS 21 21 17214 1 . THR 22 22 17214 1 . LYS 23 23 17214 1 . GLN 24 24 17214 1 . GLY 25 25 17214 1 . VAL 26 26 17214 1 . ALA 27 27 17214 1 . GLU 28 28 17214 1 . ALA 29 29 17214 1 . PRO 30 30 17214 1 . GLY 31 31 17214 1 . LYS 32 32 17214 1 . THR 33 33 17214 1 . LYS 34 34 17214 1 . GLU 35 35 17214 1 . GLY 36 36 17214 1 . VAL 37 37 17214 1 . LEU 38 38 17214 1 . TYR 39 39 17214 1 . VAL 40 40 17214 1 . GLY 41 41 17214 1 . SER 42 42 17214 1 . LYS 43 43 17214 1 . THR 44 44 17214 1 . LYS 45 45 17214 1 . GLU 46 46 17214 1 . GLY 47 47 17214 1 . VAL 48 48 17214 1 . VAL 49 49 17214 1 . HIS 50 50 17214 1 . GLY 51 51 17214 1 . VAL 52 52 17214 1 . ALA 53 53 17214 1 . THR 54 54 17214 1 . VAL 55 55 17214 1 . ALA 56 56 17214 1 . GLU 57 57 17214 1 . LYS 58 58 17214 1 . THR 59 59 17214 1 . LYS 60 60 17214 1 . GLU 61 61 17214 1 . GLN 62 62 17214 1 . VAL 63 63 17214 1 . THR 64 64 17214 1 . ASN 65 65 17214 1 . VAL 66 66 17214 1 . GLY 67 67 17214 1 . GLY 68 68 17214 1 . ALA 69 69 17214 1 . VAL 70 70 17214 1 . VAL 71 71 17214 1 . THR 72 72 17214 1 . GLY 73 73 17214 1 . VAL 74 74 17214 1 . THR 75 75 17214 1 . ALA 76 76 17214 1 . VAL 77 77 17214 1 . ALA 78 78 17214 1 . GLN 79 79 17214 1 . LYS 80 80 17214 1 . THR 81 81 17214 1 . VAL 82 82 17214 1 . GLU 83 83 17214 1 . GLY 84 84 17214 1 . ALA 85 85 17214 1 . GLY 86 86 17214 1 . SER 87 87 17214 1 . ILE 88 88 17214 1 . ALA 89 89 17214 1 . ALA 90 90 17214 1 . ALA 91 91 17214 1 . THR 92 92 17214 1 . GLY 93 93 17214 1 . PHE 94 94 17214 1 . VAL 95 95 17214 1 . LYS 96 96 17214 1 . LYS 97 97 17214 1 . ASP 98 98 17214 1 . GLN 99 99 17214 1 . LEU 100 100 17214 1 . GLY 101 101 17214 1 . LYS 102 102 17214 1 . ASN 103 103 17214 1 . GLU 104 104 17214 1 . GLU 105 105 17214 1 . GLY 106 106 17214 1 . ALA 107 107 17214 1 . PRO 108 108 17214 1 . GLN 109 109 17214 1 . GLU 110 110 17214 1 . GLY 111 111 17214 1 . ILE 112 112 17214 1 . LEU 113 113 17214 1 . GLU 114 114 17214 1 . ASP 115 115 17214 1 . MET 116 116 17214 1 . PRO 117 117 17214 1 . VAL 118 118 17214 1 . ASP 119 119 17214 1 . PRO 120 120 17214 1 . ASP 121 121 17214 1 . ASN 122 122 17214 1 . GLU 123 123 17214 1 . ALA 124 124 17214 1 . TYR 125 125 17214 1 . GLU 126 126 17214 1 . MET 127 127 17214 1 . PRO 128 128 17214 1 . SER 129 129 17214 1 . GLU 130 130 17214 1 . GLU 131 131 17214 1 . GLY 132 132 17214 1 . TYR 133 133 17214 1 . GLN 134 134 17214 1 . ASP 135 135 17214 1 . TYR 136 136 17214 1 . GLU 137 137 17214 1 . PRO 138 138 17214 1 . GLU 139 139 17214 1 . ALA 140 140 17214 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 17214 _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 $A30P_alpha-synuclein . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17214 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 17214 _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 $A30P_alpha-synuclein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . peT28 . . . . . . 17214 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17214 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'A30P U-13C,15N alpha-synuclein fibrils' _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 'A30P alpha-synuclein fibrils' '[U-100% 13C; U-100% 15N]' . . 1 $A30P_alpha-synuclein . . 67 . . % . . . . 17214 1 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17214 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 17214 _Sample.ID 2 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'A30P U-13C, 15N alpha-synuclein fibrils' _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 'A30P alpha-synuclein fibrils' '[U-100% 13C; U-100% 15N]' . . 1 $A30P_alpha-synuclein . . 67 . . % . . . . 17214 2 2 H2O 'natural abundance' . . . . . . 100 . . % . . . . 17214 2 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 17214 _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 17214 1 temperature 273 . K 17214 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17214 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.115 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17214 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 17214 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17214 _Software.ID 2 _Software.Name NMRPipe _Software.Version 2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17214 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17214 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 17214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 17214 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 17214 _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 UnityPlus . 600 . . . 17214 1 2 spectrometer_2 Varian UnityPlus . 600 . . . 17214 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 17214 _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 . . . . . . . . . . . . . . . . 17214 1 2 NCOCX no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17214 1 3 CANcoCX no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 17214 1 4 CANCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17214 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 17214 _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 'methyl carbon' . . . . ppm 40.48 external direct 1.000 'in a separate rotor' . . . . . . . . 17214 1 N 15 adamantane 'methyl carbon' . . . . ppm 40.48 external indirect 3.977 'in a separate rotor' . . . . . . . . 17214 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 17214 _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 . . . 17214 1 2 NCOCX . . . 17214 1 4 CANCO . . . 17214 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 41 41 GLY C C 13 174.512 0.039 . 1 . . . . 41 G C . 17214 1 2 . 1 1 41 41 GLY CA C 13 48.488 0.104 . 1 . . . . 41 G CA . 17214 1 3 . 1 1 41 41 GLY N N 15 115.697 0.000 . 1 . . . . 41 G N . 17214 1 4 . 1 1 42 42 SER C C 13 171.476 0.156 . 1 . . . . 42 S C . 17214 1 5 . 1 1 42 42 SER CA C 13 58.605 0.152 . 1 . . . . 42 S CA . 17214 1 6 . 1 1 42 42 SER CB C 13 67.406 0.119 . 1 . . . . 42 S CB . 17214 1 7 . 1 1 42 42 SER N N 15 112.219 0.166 . 1 . . . . 42 S N . 17214 1 8 . 1 1 43 43 LYS C C 13 175.720 0.153 . 1 . . . . 43 K C . 17214 1 9 . 1 1 43 43 LYS CA C 13 54.675 0.116 . 1 . . . . 43 K CA . 17214 1 10 . 1 1 43 43 LYS CB C 13 37.950 0.154 . 1 . . . . 43 K CB . 17214 1 11 . 1 1 43 43 LYS CD C 13 31.081 0.068 . 1 . . . . 43 K CD . 17214 1 12 . 1 1 43 43 LYS CE C 13 41.828 0.095 . 1 . . . . 43 K CE . 17214 1 13 . 1 1 43 43 LYS CG C 13 25.752 0.121 . 1 . . . . 43 K CG . 17214 1 14 . 1 1 43 43 LYS N N 15 122.686 0.121 . 1 . . . . 43 K N . 17214 1 15 . 1 1 44 44 THR C C 13 175.286 0.089 . 1 . . . . 44 T C . 17214 1 16 . 1 1 44 44 THR CA C 13 59.561 0.128 . 1 . . . . 44 T CA . 17214 1 17 . 1 1 44 44 THR CB C 13 71.481 0.167 . 1 . . . . 44 T CB . 17214 1 18 . 1 1 44 44 THR CG2 C 13 22.324 0.099 . 1 . . . . 44 T CG2 . 17214 1 19 . 1 1 44 44 THR N N 15 113.438 0.142 . 1 . . . . 44 T N . 17214 1 20 . 1 1 45 45 LYS C C 13 173.843 0.164 . 1 . . . . 45 K C . 17214 1 21 . 1 1 45 45 LYS CA C 13 56.144 0.159 . 1 . . . . 45 K CA . 17214 1 22 . 1 1 45 45 LYS CB C 13 37.199 0.234 . 1 . . . . 45 K CB . 17214 1 23 . 1 1 45 45 LYS CD C 13 30.673 0.119 . 1 . . . . 45 K CD . 17214 1 24 . 1 1 45 45 LYS CE C 13 42.301 0.105 . 1 . . . . 45 K CE . 17214 1 25 . 1 1 45 45 LYS CG C 13 27.109 0.143 . 1 . . . . 45 K CG . 17214 1 26 . 1 1 45 45 LYS N N 15 122.413 0.145 . 1 . . . . 45 K N . 17214 1 27 . 1 1 46 46 GLU C C 13 175.033 0.072 . 1 . . . . 46 E C . 17214 1 28 . 1 1 46 46 GLU CA C 13 53.942 0.127 . 1 . . . . 46 E CA . 17214 1 29 . 1 1 46 46 GLU CB C 13 32.557 0.131 . 1 . . . . 46 E CB . 17214 1 30 . 1 1 46 46 GLU CD C 13 182.892 0.112 . 1 . . . . 46 E CD . 17214 1 31 . 1 1 46 46 GLU CG C 13 35.202 0.156 . 1 . . . . 46 E CG . 17214 1 32 . 1 1 46 46 GLU N N 15 126.294 0.125 . 1 . . . . 46 E N . 17214 1 33 . 1 1 47 47 GLY C C 13 172.736 0.111 . 1 . . . . 47 G C . 17214 1 34 . 1 1 47 47 GLY CA C 13 48.407 0.126 . 1 . . . . 47 G CA . 17214 1 35 . 1 1 47 47 GLY N N 15 115.606 0.154 . 1 . . . . 47 G N . 17214 1 36 . 1 1 48 48 VAL C C 13 174.638 0.135 . 1 . . . . 48 V C . 17214 1 37 . 1 1 48 48 VAL CA C 13 59.544 0.120 . 1 . . . . 48 V CA . 17214 1 38 . 1 1 48 48 VAL CB C 13 37.715 0.114 . 1 . . . . 48 V CB . 17214 1 39 . 1 1 48 48 VAL CG1 C 13 23.923 0.099 . 2 . . . . 48 V CG1 . 17214 1 40 . 1 1 48 48 VAL CG2 C 13 20.814 0.169 . 2 . . . . 48 V CG2 . 17214 1 41 . 1 1 48 48 VAL N N 15 118.572 0.176 . 1 . . . . 48 V N . 17214 1 42 . 1 1 49 49 VAL CA C 13 61.506 0.134 . 1 . . . . 49 V CA . 17214 1 43 . 1 1 49 49 VAL N N 15 126.769 0.138 . 1 . . . . 49 V N . 17214 1 44 . 1 1 52 52 VAL C C 13 174.732 0.122 . 1 . . . . 52 V C . 17214 1 45 . 1 1 52 52 VAL CA C 13 61.255 0.160 . 1 . . . . 52 V CA . 17214 1 46 . 1 1 52 52 VAL CB C 13 34.028 0.059 . 1 . . . . 52 V CB . 17214 1 47 . 1 1 52 52 VAL CG1 C 13 21.245 0.018 . 2 . . . . 52 V CG1 . 17214 1 48 . 1 1 52 52 VAL CG2 C 13 20.848 0.000 . 2 . . . . 52 V CG2 . 17214 1 49 . 1 1 53 53 ALA C C 13 175.835 0.156 . 1 . . . . 53 A C . 17214 1 50 . 1 1 53 53 ALA CA C 13 49.880 0.128 . 1 . . . . 53 A CA . 17214 1 51 . 1 1 53 53 ALA CB C 13 21.552 0.095 . 1 . . . . 53 A CB . 17214 1 52 . 1 1 53 53 ALA N N 15 132.757 0.200 . 1 . . . . 53 A N . 17214 1 53 . 1 1 54 54 THR C C 13 173.417 0.162 . 1 . . . . 54 T C . 17214 1 54 . 1 1 54 54 THR CA C 13 61.560 0.138 . 1 . . . . 54 T CA . 17214 1 55 . 1 1 54 54 THR CB C 13 71.535 0.169 . 1 . . . . 54 T CB . 17214 1 56 . 1 1 54 54 THR CG2 C 13 21.614 0.189 . 1 . . . . 54 T CG2 . 17214 1 57 . 1 1 54 54 THR N N 15 121.345 0.126 . 1 . . . . 54 T N . 17214 1 58 . 1 1 55 55 VAL CA C 13 60.942 0.085 . 1 . . . . 55 V CA . 17214 1 59 . 1 1 55 55 VAL CB C 13 34.947 0.000 . 1 . . . . 55 V CB . 17214 1 60 . 1 1 55 55 VAL CG2 C 13 20.778 0.000 . 2 . . . . 55 V CG2 . 17214 1 61 . 1 1 55 55 VAL N N 15 126.778 0.075 . 1 . . . . 55 V N . 17214 1 62 . 1 1 58 58 LYS C C 13 176.542 0.145 . 1 . . . . 58 K C . 17214 1 63 . 1 1 58 58 LYS CA C 13 53.964 0.193 . 1 . . . . 58 K CA . 17214 1 64 . 1 1 58 58 LYS CB C 13 36.379 0.192 . 1 . . . . 58 K CB . 17214 1 65 . 1 1 58 58 LYS CE C 13 42.128 0.099 . 1 . . . . 58 K CE . 17214 1 66 . 1 1 58 58 LYS CG C 13 25.957 0.163 . 1 . . . . 58 K CG . 17214 1 67 . 1 1 58 58 LYS N N 15 123.235 0.174 . 1 . . . . 58 K N . 17214 1 68 . 1 1 59 59 THR C C 13 174.329 0.162 . 1 . . . . 59 T C . 17214 1 69 . 1 1 59 59 THR CA C 13 67.204 0.108 . 1 . . . . 59 T CA . 17214 1 70 . 1 1 59 59 THR CB C 13 67.275 0.107 . 1 . . . . 59 T CB . 17214 1 71 . 1 1 59 59 THR CG2 C 13 22.673 0.115 . 1 . . . . 59 T CG2 . 17214 1 72 . 1 1 59 59 THR N N 15 122.473 0.083 . 1 . . . . 59 T N . 17214 1 73 . 1 1 60 60 LYS C C 13 173.607 0.127 . 1 . . . . 60 K C . 17214 1 74 . 1 1 60 60 LYS CA C 13 55.675 0.128 . 1 . . . . 60 K CA . 17214 1 75 . 1 1 60 60 LYS CB C 13 35.651 0.102 . 1 . . . . 60 K CB . 17214 1 76 . 1 1 60 60 LYS CD C 13 32.086 0.118 . 1 . . . . 60 K CD . 17214 1 77 . 1 1 60 60 LYS CG C 13 26.582 0.009 . 1 . . . . 60 K CG . 17214 1 78 . 1 1 60 60 LYS N N 15 121.754 0.175 . 1 . . . . 60 K N . 17214 1 79 . 1 1 61 61 GLU C C 13 174.766 0.046 . 1 . . . . 61 E C . 17214 1 80 . 1 1 61 61 GLU CA C 13 54.219 0.105 . 1 . . . . 61 E CA . 17214 1 81 . 1 1 61 61 GLU CB C 13 33.628 0.191 . 1 . . . . 61 E CB . 17214 1 82 . 1 1 61 61 GLU CD C 13 182.909 0.081 . 1 . . . . 61 E CD . 17214 1 83 . 1 1 61 61 GLU CG C 13 35.397 0.000 . 1 . . . . 61 E CG . 17214 1 84 . 1 1 61 61 GLU N N 15 128.275 0.104 . 1 . . . . 61 E N . 17214 1 85 . 1 1 63 63 VAL C C 13 175.188 0.211 . 1 . . . . 63 V C . 17214 1 86 . 1 1 63 63 VAL CA C 13 61.360 0.125 . 1 . . . . 63 V CA . 17214 1 87 . 1 1 63 63 VAL CB C 13 35.333 0.104 . 1 . . . . 63 V CB . 17214 1 88 . 1 1 63 63 VAL CG1 C 13 21.271 0.000 . 2 . . . . 63 V CG1 . 17214 1 89 . 1 1 63 63 VAL CG2 C 13 20.432 0.000 . 2 . . . . 63 V CG2 . 17214 1 90 . 1 1 64 64 THR C C 13 172.740 0.160 . 1 . . . . 64 T C . 17214 1 91 . 1 1 64 64 THR CA C 13 62.225 0.125 . 1 . . . . 64 T CA . 17214 1 92 . 1 1 64 64 THR CB C 13 69.853 0.128 . 1 . . . . 64 T CB . 17214 1 93 . 1 1 64 64 THR CG2 C 13 21.796 0.058 . 1 . . . . 64 T CG2 . 17214 1 94 . 1 1 64 64 THR N N 15 126.514 0.185 . 1 . . . . 64 T N . 17214 1 95 . 1 1 65 65 ASN C C 13 172.614 0.132 . 1 . . . . 65 N C . 17214 1 96 . 1 1 65 65 ASN CA C 13 51.756 0.116 . 1 . . . . 65 N CA . 17214 1 97 . 1 1 65 65 ASN CB C 13 42.877 0.122 . 1 . . . . 65 N CB . 17214 1 98 . 1 1 65 65 ASN CG C 13 175.165 0.105 . 1 . . . . 65 N CG . 17214 1 99 . 1 1 65 65 ASN N N 15 125.235 0.161 . 1 . . . . 65 N N . 17214 1 100 . 1 1 65 65 ASN ND2 N 15 115.055 0.191 . 1 . . . . 65 N ND2 . 17214 1 101 . 1 1 66 66 VAL C C 13 177.829 0.163 . 1 . . . . 66 V C . 17214 1 102 . 1 1 66 66 VAL CA C 13 60.672 0.131 . 1 . . . . 66 V CA . 17214 1 103 . 1 1 66 66 VAL CB C 13 33.140 0.124 . 1 . . . . 66 V CB . 17214 1 104 . 1 1 66 66 VAL CG1 C 13 21.313 0.119 . 2 . . . . 66 V CG1 . 17214 1 105 . 1 1 66 66 VAL CG2 C 13 20.158 0.149 . 2 . . . . 66 V CG2 . 17214 1 106 . 1 1 66 66 VAL N N 15 127.340 0.172 . 1 . . . . 66 V N . 17214 1 107 . 1 1 67 67 GLY C C 13 172.678 0.122 . 1 . . . . 67 G C . 17214 1 108 . 1 1 67 67 GLY CA C 13 46.491 0.103 . 1 . . . . 67 G CA . 17214 1 109 . 1 1 67 67 GLY N N 15 111.271 0.130 . 1 . . . . 67 G N . 17214 1 110 . 1 1 68 68 GLY C C 13 172.399 0.123 . 1 . . . . 68 G C . 17214 1 111 . 1 1 68 68 GLY CA C 13 43.312 0.113 . 1 . . . . 68 G CA . 17214 1 112 . 1 1 68 68 GLY N N 15 102.787 0.182 . 1 . . . . 68 G N . 17214 1 113 . 1 1 69 69 ALA C C 13 175.477 0.112 . 1 . . . . 69 A C . 17214 1 114 . 1 1 69 69 ALA CA C 13 50.268 0.131 . 1 . . . . 69 A CA . 17214 1 115 . 1 1 69 69 ALA CB C 13 23.385 0.110 . 1 . . . . 69 A CB . 17214 1 116 . 1 1 69 69 ALA N N 15 126.433 0.127 . 1 . . . . 69 A N . 17214 1 117 . 1 1 70 70 VAL C C 13 174.638 0.152 . 1 . . . . 70 V C . 17214 1 118 . 1 1 70 70 VAL CA C 13 60.007 0.132 . 1 . . . . 70 V CA . 17214 1 119 . 1 1 70 70 VAL CB C 13 35.773 0.159 . 1 . . . . 70 V CB . 17214 1 120 . 1 1 70 70 VAL CG2 C 13 21.574 0.073 . 2 . . . . 70 V CG2 . 17214 1 121 . 1 1 70 70 VAL N N 15 120.624 0.134 . 1 . . . . 70 V N . 17214 1 122 . 1 1 71 71 VAL C C 13 176.547 0.148 . 1 . . . . 71 V C . 17214 1 123 . 1 1 71 71 VAL CA C 13 61.047 0.127 . 1 . . . . 71 V CA . 17214 1 124 . 1 1 71 71 VAL CB C 13 35.242 0.127 . 1 . . . . 71 V CB . 17214 1 125 . 1 1 71 71 VAL CG1 C 13 22.065 0.136 . 2 . . . . 71 V CG1 . 17214 1 126 . 1 1 71 71 VAL CG2 C 13 20.912 0.112 . 2 . . . . 71 V CG2 . 17214 1 127 . 1 1 71 71 VAL N N 15 126.294 0.133 . 1 . . . . 71 V N . 17214 1 128 . 1 1 72 72 THR C C 13 175.327 0.140 . 1 . . . . 72 T C . 17214 1 129 . 1 1 72 72 THR CA C 13 59.500 0.143 . 1 . . . . 72 T CA . 17214 1 130 . 1 1 72 72 THR CB C 13 69.607 0.120 . 1 . . . . 72 T CB . 17214 1 131 . 1 1 72 72 THR CG2 C 13 22.154 0.139 . 1 . . . . 72 T CG2 . 17214 1 132 . 1 1 72 72 THR N N 15 115.038 0.159 . 1 . . . . 72 T N . 17214 1 133 . 1 1 73 73 GLY C C 13 173.447 0.169 . 1 . . . . 73 G C . 17214 1 134 . 1 1 73 73 GLY CA C 13 43.876 0.135 . 1 . . . . 73 G CA . 17214 1 135 . 1 1 73 73 GLY N N 15 108.545 0.138 . 1 . . . . 73 G N . 17214 1 136 . 1 1 74 74 VAL C C 13 175.168 0.157 . 1 . . . . 74 V C . 17214 1 137 . 1 1 74 74 VAL CA C 13 61.431 0.147 . 1 . . . . 74 V CA . 17214 1 138 . 1 1 74 74 VAL CB C 13 34.919 0.118 . 1 . . . . 74 V CB . 17214 1 139 . 1 1 74 74 VAL CG1 C 13 21.116 0.130 . 2 . . . . 74 V CG1 . 17214 1 140 . 1 1 74 74 VAL CG2 C 13 19.664 0.115 . 2 . . . . 74 V CG2 . 17214 1 141 . 1 1 74 74 VAL N N 15 124.164 0.130 . 1 . . . . 74 V N . 17214 1 142 . 1 1 75 75 THR C C 13 172.113 0.176 . 1 . . . . 75 T C . 17214 1 143 . 1 1 75 75 THR CA C 13 61.714 0.113 . 1 . . . . 75 T CA . 17214 1 144 . 1 1 75 75 THR CB C 13 70.500 0.104 . 1 . . . . 75 T CB . 17214 1 145 . 1 1 75 75 THR CG2 C 13 21.348 0.070 . 1 . . . . 75 T CG2 . 17214 1 146 . 1 1 75 75 THR N N 15 127.806 0.160 . 1 . . . . 75 T N . 17214 1 147 . 1 1 76 76 ALA C C 13 174.470 0.123 . 1 . . . . 76 A C . 17214 1 148 . 1 1 76 76 ALA CA C 13 49.733 0.118 . 1 . . . . 76 A CA . 17214 1 149 . 1 1 76 76 ALA CB C 13 21.396 0.086 . 1 . . . . 76 A CB . 17214 1 150 . 1 1 76 76 ALA N N 15 130.323 0.106 . 1 . . . . 76 A N . 17214 1 151 . 1 1 77 77 VAL C C 13 172.942 0.118 . 1 . . . . 77 V C . 17214 1 152 . 1 1 77 77 VAL CA C 13 60.557 0.151 . 1 . . . . 77 V CA . 17214 1 153 . 1 1 77 77 VAL CB C 13 35.872 0.143 . 1 . . . . 77 V CB . 17214 1 154 . 1 1 77 77 VAL CG1 C 13 21.316 0.118 . 2 . . . . 77 V CG1 . 17214 1 155 . 1 1 77 77 VAL CG2 C 13 20.414 0.142 . 2 . . . . 77 V CG2 . 17214 1 156 . 1 1 77 77 VAL N N 15 123.898 0.106 . 1 . . . . 77 V N . 17214 1 157 . 1 1 78 78 ALA C C 13 176.400 0.106 . 1 . . . . 78 A C . 17214 1 158 . 1 1 78 78 ALA CA C 13 49.916 0.108 . 1 . . . . 78 A CA . 17214 1 159 . 1 1 78 78 ALA CB C 13 24.964 0.133 . 1 . . . . 78 A CB . 17214 1 160 . 1 1 78 78 ALA N N 15 129.979 0.180 . 1 . . . . 78 A N . 17214 1 161 . 1 1 79 79 GLN C C 13 176.643 0.134 . 1 . . . . 79 Q C . 17214 1 162 . 1 1 79 79 GLN CA C 13 52.471 0.122 . 1 . . . . 79 Q CA . 17214 1 163 . 1 1 79 79 GLN CB C 13 33.035 0.108 . 1 . . . . 79 Q CB . 17214 1 164 . 1 1 79 79 GLN CD C 13 177.587 0.166 . 1 . . . . 79 Q CD . 17214 1 165 . 1 1 79 79 GLN N N 15 120.185 0.176 . 1 . . . . 79 Q N . 17214 1 166 . 1 1 79 79 GLN NE2 N 15 110.947 0.149 . 1 . . . . 79 Q NE2 . 17214 1 167 . 1 1 80 80 LYS C C 13 176.104 0.194 . 1 . . . . 80 K C . 17214 1 168 . 1 1 80 80 LYS CA C 13 60.327 0.142 . 1 . . . . 80 K CA . 17214 1 169 . 1 1 80 80 LYS CB C 13 32.789 0.163 . 1 . . . . 80 K CB . 17214 1 170 . 1 1 80 80 LYS CD C 13 31.472 0.145 . 1 . . . . 80 K CD . 17214 1 171 . 1 1 80 80 LYS CE C 13 42.304 0.108 . 1 . . . . 80 K CE . 17214 1 172 . 1 1 80 80 LYS CG C 13 26.635 0.126 . 1 . . . . 80 K CG . 17214 1 173 . 1 1 80 80 LYS N N 15 122.921 0.171 . 1 . . . . 80 K N . 17214 1 174 . 1 1 81 81 THR C C 13 173.703 0.134 . 1 . . . . 81 T C . 17214 1 175 . 1 1 81 81 THR CA C 13 60.926 0.147 . 1 . . . . 81 T CA . 17214 1 176 . 1 1 81 81 THR CB C 13 72.381 0.114 . 1 . . . . 81 T CB . 17214 1 177 . 1 1 81 81 THR CG2 C 13 22.508 0.091 . 1 . . . . 81 T CG2 . 17214 1 178 . 1 1 81 81 THR N N 15 113.201 0.144 . 1 . . . . 81 T N . 17214 1 179 . 1 1 82 82 VAL C C 13 174.941 0.117 . 1 . . . . 82 V C . 17214 1 180 . 1 1 82 82 VAL CA C 13 61.400 0.216 . 1 . . . . 82 V CA . 17214 1 181 . 1 1 82 82 VAL CB C 13 34.100 0.141 . 1 . . . . 82 V CB . 17214 1 182 . 1 1 82 82 VAL CG1 C 13 22.826 0.000 . 2 . . . . 82 V CG1 . 17214 1 183 . 1 1 82 82 VAL CG2 C 13 20.676 0.187 . 2 . . . . 82 V CG2 . 17214 1 184 . 1 1 82 82 VAL N N 15 126.028 0.136 . 1 . . . . 82 V N . 17214 1 185 . 1 1 83 83 GLU C C 13 175.126 0.168 . 1 . . . . 83 E C . 17214 1 186 . 1 1 83 83 GLU CA C 13 53.763 0.159 . 1 . . . . 83 E CA . 17214 1 187 . 1 1 83 83 GLU CB C 13 33.976 0.073 . 1 . . . . 83 E CB . 17214 1 188 . 1 1 83 83 GLU CD C 13 182.934 0.112 . 1 . . . . 83 E CD . 17214 1 189 . 1 1 83 83 GLU CG C 13 36.012 0.171 . 1 . . . . 83 E CG . 17214 1 190 . 1 1 83 83 GLU N N 15 126.063 0.125 . 1 . . . . 83 E N . 17214 1 191 . 1 1 84 84 GLY C C 13 173.562 0.136 . 1 . . . . 84 G C . 17214 1 192 . 1 1 84 84 GLY CA C 13 45.033 0.144 . 1 . . . . 84 G CA . 17214 1 193 . 1 1 84 84 GLY N N 15 112.572 0.167 . 1 . . . . 84 G N . 17214 1 194 . 1 1 85 85 ALA C C 13 179.339 0.158 . 1 . . . . 85 A C . 17214 1 195 . 1 1 85 85 ALA CA C 13 53.314 0.130 . 1 . . . . 85 A CA . 17214 1 196 . 1 1 85 85 ALA CB C 13 18.551 0.116 . 1 . . . . 85 A CB . 17214 1 197 . 1 1 85 85 ALA N N 15 130.972 0.109 . 1 . . . . 85 A N . 17214 1 198 . 1 1 86 86 GLY C C 13 173.784 0.121 . 1 . . . . 86 G C . 17214 1 199 . 1 1 86 86 GLY CA C 13 46.687 0.109 . 1 . . . . 86 G CA . 17214 1 200 . 1 1 86 86 GLY N N 15 110.638 0.201 . 1 . . . . 86 G N . 17214 1 201 . 1 1 87 87 SER C C 13 173.474 0.134 . 1 . . . . 87 S C . 17214 1 202 . 1 1 87 87 SER CA C 13 58.791 0.124 . 1 . . . . 87 S CA . 17214 1 203 . 1 1 87 87 SER CB C 13 64.792 0.129 . 1 . . . . 87 S CB . 17214 1 204 . 1 1 87 87 SER N N 15 115.708 0.164 . 1 . . . . 87 S N . 17214 1 205 . 1 1 88 88 ILE C C 13 175.673 0.098 . 1 . . . . 88 I C . 17214 1 206 . 1 1 88 88 ILE CA C 13 60.053 0.103 . 1 . . . . 88 I CA . 17214 1 207 . 1 1 88 88 ILE CB C 13 40.486 0.140 . 1 . . . . 88 I CB . 17214 1 208 . 1 1 88 88 ILE CD1 C 13 13.563 0.131 . 1 . . . . 88 I CD1 . 17214 1 209 . 1 1 88 88 ILE CG1 C 13 27.415 0.127 . 1 . . . . 88 I CG1 . 17214 1 210 . 1 1 88 88 ILE CG2 C 13 17.635 0.115 . 1 . . . . 88 I CG2 . 17214 1 211 . 1 1 88 88 ILE N N 15 121.515 0.164 . 1 . . . . 88 I N . 17214 1 212 . 1 1 89 89 ALA C C 13 176.955 0.160 . 1 . . . . 89 A C . 17214 1 213 . 1 1 89 89 ALA CA C 13 54.872 0.124 . 1 . . . . 89 A CA . 17214 1 214 . 1 1 89 89 ALA CB C 13 18.796 0.094 . 1 . . . . 89 A CB . 17214 1 215 . 1 1 89 89 ALA N N 15 129.393 0.117 . 1 . . . . 89 A N . 17214 1 216 . 1 1 90 90 ALA C C 13 174.774 0.104 . 1 . . . . 90 A C . 17214 1 217 . 1 1 90 90 ALA CA C 13 51.237 0.118 . 1 . . . . 90 A CA . 17214 1 218 . 1 1 90 90 ALA CB C 13 21.029 0.127 . 1 . . . . 90 A CB . 17214 1 219 . 1 1 90 90 ALA N N 15 123.097 0.106 . 1 . . . . 90 A N . 17214 1 220 . 1 1 91 91 ALA C C 13 175.651 0.101 . 1 . . . . 91 A C . 17214 1 221 . 1 1 91 91 ALA CA C 13 49.623 0.142 . 1 . . . . 91 A CA . 17214 1 222 . 1 1 91 91 ALA CB C 13 23.143 0.164 . 1 . . . . 91 A CB . 17214 1 223 . 1 1 91 91 ALA N N 15 127.539 0.133 . 1 . . . . 91 A N . 17214 1 224 . 1 1 92 92 THR C C 13 174.707 0.104 . 1 . . . . 92 T C . 17214 1 225 . 1 1 92 92 THR CA C 13 60.992 0.124 . 1 . . . . 92 T CA . 17214 1 226 . 1 1 92 92 THR CB C 13 69.928 0.135 . 1 . . . . 92 T CB . 17214 1 227 . 1 1 92 92 THR CG2 C 13 21.839 0.102 . 1 . . . . 92 T CG2 . 17214 1 228 . 1 1 92 92 THR N N 15 125.537 0.118 . 1 . . . . 92 T N . 17214 1 229 . 1 1 93 93 GLY C C 13 170.073 0.158 . 1 . . . . 93 G C . 17214 1 230 . 1 1 93 93 GLY CA C 13 47.404 0.134 . 1 . . . . 93 G CA . 17214 1 231 . 1 1 93 93 GLY N N 15 114.541 0.162 . 1 . . . . 93 G N . 17214 1 232 . 1 1 94 94 PHE C C 13 173.805 0.103 . 1 . . . . 94 F C . 17214 1 233 . 1 1 94 94 PHE CA C 13 54.576 0.115 . 1 . . . . 94 F CA . 17214 1 234 . 1 1 94 94 PHE CB C 13 45.302 0.174 . 1 . . . . 94 F CB . 17214 1 235 . 1 1 94 94 PHE CD1 C 13 132.363 0.161 . 3 . . . . 94 F CD1 . 17214 1 236 . 1 1 94 94 PHE CD2 C 13 132.152 0.130 . 3 . . . . 94 F CD2 . 17214 1 237 . 1 1 94 94 PHE CE1 C 13 131.350 0.000 . 3 . . . . 94 F CE1 . 17214 1 238 . 1 1 94 94 PHE CE2 C 13 130.979 0.191 . 3 . . . . 94 F CE2 . 17214 1 239 . 1 1 94 94 PHE CG C 13 138.418 0.177 . 1 . . . . 94 F CG . 17214 1 240 . 1 1 94 94 PHE CZ C 13 129.390 0.124 . 1 . . . . 94 F CZ . 17214 1 241 . 1 1 94 94 PHE N N 15 126.394 0.155 . 1 . . . . 94 F N . 17214 1 242 . 1 1 95 95 VAL C C 13 171.547 0.157 . 1 . . . . 95 V C . 17214 1 243 . 1 1 95 95 VAL CA C 13 61.163 0.139 . 1 . . . . 95 V CA . 17214 1 244 . 1 1 95 95 VAL CB C 13 34.868 0.125 . 1 . . . . 95 V CB . 17214 1 245 . 1 1 95 95 VAL CG1 C 13 22.194 0.149 . 2 . . . . 95 V CG1 . 17214 1 246 . 1 1 95 95 VAL CG2 C 13 20.651 0.166 . 2 . . . . 95 V CG2 . 17214 1 247 . 1 1 95 95 VAL N N 15 127.882 0.123 . 1 . . . . 95 V N . 17214 1 248 . 1 1 96 96 LYS C C 13 173.189 0.137 . 1 . . . . 96 K C . 17214 1 249 . 1 1 96 96 LYS CA C 13 54.927 0.128 . 1 . . . . 96 K CA . 17214 1 250 . 1 1 96 96 LYS CB C 13 37.991 0.178 . 1 . . . . 96 K CB . 17214 1 251 . 1 1 96 96 LYS CD C 13 31.040 0.132 . 1 . . . . 96 K CD . 17214 1 252 . 1 1 96 96 LYS CG C 13 25.911 0.041 . 1 . . . . 96 K CG . 17214 1 253 . 1 1 96 96 LYS N N 15 133.055 0.157 . 1 . . . . 96 K N . 17214 1 254 . 1 1 97 97 LYS C C 13 175.052 0.109 . 1 . . . . 97 K C . 17214 1 255 . 1 1 97 97 LYS CA C 13 54.137 0.099 . 1 . . . . 97 K CA . 17214 1 256 . 1 1 97 97 LYS N N 15 130.731 0.105 . 1 . . . . 97 K N . 17214 1 stop_ save_