data_51121 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51121 _Entry.Title ; Single residue switches of aggregation in the N-terminal 'master controller' region of alpha-synuclein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-10-01 _Entry.Accession_date 2021-10-01 _Entry.Last_release_date 2021-10-01 _Entry.Original_release_date 2021-10-01 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'human alpha-Synuclein (DP1 region) at neutral pH and low salt' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sabine Ulamec . . . . 51121 2 Roberto Maya-Martinez . . . 0000-0002-7371-8051 51121 3 Sheena Radford . E. . . 51121 4 David Brockwell . . . . 51121 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'The Astbury Centre for Structural Molecular Biology, University of Leeds' . 51121 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51121 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 380 51121 '15N chemical shifts' 129 51121 '1H chemical shifts' 126 51121 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2022-07-28 . original BMRB . 51121 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16300 'Unfolded state of alpha synuclein' 51121 BMRB 16342 'Alpha synuclein at pH 3' 51121 BMRB 16939 'WT-alpha synuclein' 51121 BMRB 17649 'Partially assignment of alpha synuclein' 51121 BMRB 17665 'Human alpha synuclein' 51121 BMRB 17910 'alpha synuclein in vesicles' 51121 BMRB 18857 'NMR assignments of alpha-synuclein at different pHs' 51121 BMRB 18860 'Solid state assignment of alpha synuclein' 51121 BMRB 19257 'alpha synuclein assignment in E. Coli cells' 51121 BMRB 19337 'Alpha synuclein in PBS' 51121 BMRB 25227 'assignment of alpha synuclein, monomeric state' 51121 BMRB 27900 'h-alpha synuclein at low pH' 51121 BMRB 27901 'h-alpha synuclein (DDP1P2) at low pH' 51121 BMRB 28045 'h-alpha synuclein (P1P2-GS) at low pH' 51121 BMRB 51120 'Wild Type human alpha-Synuclein, assigned at neutral pH' 51121 BMRB 6968 'NMR assignments of alpha-synuclein' 51121 EMBL CAG33339 . 51121 EMBL CAG46454 . 51121 GB AAA16117 . 51121 GB AAC02114 . 51121 GB AAG30302 . 51121 GB AAH13293 . 51121 GB AAI08276 . 51121 PDB 1XQ8 . 51121 PDB 2KKW . 51121 REF NP_000336 . 51121 REF NP_001009158 . 51121 REF NP_001032222 . 51121 REF NP_001129014 . 51121 REF NP_001139526 . 51121 SP P37840 . 51121 SP P61139 . 51121 SP P61140 . 51121 SP P61142 . 51121 SP P61143 . 51121 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51121 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32157247 _Citation.DOI 10.1038/s41594-020-0384-x _Citation.Full_citation . _Citation.Title ; A short motif in the N-terminal region of a-synuclein is critical for both aggregation and function. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full 'Nature structural & molecular biology' _Citation.Journal_volume 27 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1545-9985 _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 249 _Citation.Page_last 259 _Citation.Year 2020 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Ciaran Doherty . . . . 51121 1 2 Sabine Ulamec S. M. . . 51121 1 3 Roberto Maya-Martinez R. . . . 51121 1 4 Sarah Good S. C. . . 51121 1 5 Jemma Makepeace J. . . . 51121 1 6 'G Nasir' Khan G. N. . . 51121 1 7 Patricija 'van Oosten-Hawle' P. . . . 51121 1 8 Sheena Radford S. E. . . 51121 1 9 David Brockwell D. J. . . 51121 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51121 _Assembly.ID 1 _Assembly.Name 'Human alpha-Synuclein (D36-42)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Human alpha-Synuclein' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 51121 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51121 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 KTKQGVAEAAGKTKEKTKEG VVHGVATVAEKTKEQVTNVG GAVVTGVTAVAQKTVEGAGS IAAATGFVKKDQLGKNEEGA PQEGILEDMPVDPDNEAYEM PSEEGYQDYEPEA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1-35, D36-42, 43-140' _Entity.Polymer_author_seq_details 'D36-42 (P1)' _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 133 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Deletion of the region 36-42' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13784.37 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes NCBI 6622 . 'SNCA synuclein alpha (Homo sapiens (human))' . . . . . . . . . . . . . . 51121 1 2 yes UNP P37840 . SYUA_HUMAN . . . . . . . . . . . . . . 51121 1 3 yes PDB 2KKW . 'SLAS-micelle bound alpha-synuclein' . . . . . . . . . . . . . . 51121 1 4 yes PDB 2N0A . Alpha-synuclein . . . . . . . . . . . . . . 51121 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Neuronal protein that plays several roles in synaptic activity such as regulation of synaptic vesicle trafficking and subsequent neurotransmitter release ; 51121 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 51121 1 2 2 ASP . 51121 1 3 3 VAL . 51121 1 4 4 PHE . 51121 1 5 5 MET . 51121 1 6 6 LYS . 51121 1 7 7 GLY . 51121 1 8 8 LEU . 51121 1 9 9 SER . 51121 1 10 10 LYS . 51121 1 11 11 ALA . 51121 1 12 12 LYS . 51121 1 13 13 GLU . 51121 1 14 14 GLY . 51121 1 15 15 VAL . 51121 1 16 16 VAL . 51121 1 17 17 ALA . 51121 1 18 18 ALA . 51121 1 19 19 ALA . 51121 1 20 20 GLU . 51121 1 21 21 LYS . 51121 1 22 22 THR . 51121 1 23 23 LYS . 51121 1 24 24 GLN . 51121 1 25 25 GLY . 51121 1 26 26 VAL . 51121 1 27 27 ALA . 51121 1 28 28 GLU . 51121 1 29 29 ALA . 51121 1 30 30 ALA . 51121 1 31 31 GLY . 51121 1 32 32 LYS . 51121 1 33 33 THR . 51121 1 34 34 LYS . 51121 1 35 35 GLU . 51121 1 36 43 LYS . 51121 1 37 44 THR . 51121 1 38 45 LYS . 51121 1 39 46 GLU . 51121 1 40 47 GLY . 51121 1 41 48 VAL . 51121 1 42 49 VAL . 51121 1 43 50 HIS . 51121 1 44 51 GLY . 51121 1 45 52 VAL . 51121 1 46 53 ALA . 51121 1 47 54 THR . 51121 1 48 55 VAL . 51121 1 49 56 ALA . 51121 1 50 57 GLU . 51121 1 51 58 LYS . 51121 1 52 59 THR . 51121 1 53 60 LYS . 51121 1 54 61 GLU . 51121 1 55 62 GLN . 51121 1 56 63 VAL . 51121 1 57 64 THR . 51121 1 58 65 ASN . 51121 1 59 66 VAL . 51121 1 60 67 GLY . 51121 1 61 68 GLY . 51121 1 62 69 ALA . 51121 1 63 70 VAL . 51121 1 64 71 VAL . 51121 1 65 72 THR . 51121 1 66 73 GLY . 51121 1 67 74 VAL . 51121 1 68 75 THR . 51121 1 69 76 ALA . 51121 1 70 77 VAL . 51121 1 71 78 ALA . 51121 1 72 79 GLN . 51121 1 73 80 LYS . 51121 1 74 81 THR . 51121 1 75 82 VAL . 51121 1 76 83 GLU . 51121 1 77 84 GLY . 51121 1 78 85 ALA . 51121 1 79 86 GLY . 51121 1 80 87 SER . 51121 1 81 88 ILE . 51121 1 82 89 ALA . 51121 1 83 90 ALA . 51121 1 84 91 ALA . 51121 1 85 92 THR . 51121 1 86 93 GLY . 51121 1 87 94 PHE . 51121 1 88 95 VAL . 51121 1 89 96 LYS . 51121 1 90 97 LYS . 51121 1 91 98 ASP . 51121 1 92 99 GLN . 51121 1 93 100 LEU . 51121 1 94 101 GLY . 51121 1 95 102 LYS . 51121 1 96 103 ASN . 51121 1 97 104 GLU . 51121 1 98 105 GLU . 51121 1 99 106 GLY . 51121 1 100 107 ALA . 51121 1 101 108 PRO . 51121 1 102 109 GLN . 51121 1 103 110 GLU . 51121 1 104 111 GLY . 51121 1 105 112 ILE . 51121 1 106 113 LEU . 51121 1 107 114 GLU . 51121 1 108 115 ASP . 51121 1 109 116 MET . 51121 1 110 117 PRO . 51121 1 111 118 VAL . 51121 1 112 119 ASP . 51121 1 113 120 PRO . 51121 1 114 121 ASP . 51121 1 115 122 ASN . 51121 1 116 123 GLU . 51121 1 117 124 ALA . 51121 1 118 125 TYR . 51121 1 119 126 GLU . 51121 1 120 127 MET . 51121 1 121 128 PRO . 51121 1 122 129 SER . 51121 1 123 130 GLU . 51121 1 124 131 GLU . 51121 1 125 132 GLY . 51121 1 126 133 TYR . 51121 1 127 134 GLN . 51121 1 128 135 ASP . 51121 1 129 136 TYR . 51121 1 130 137 GLU . 51121 1 131 138 PRO . 51121 1 132 139 GLU . 51121 1 133 140 ALA . 51121 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 51121 1 . ASP 2 2 51121 1 . VAL 3 3 51121 1 . PHE 4 4 51121 1 . MET 5 5 51121 1 . LYS 6 6 51121 1 . GLY 7 7 51121 1 . LEU 8 8 51121 1 . SER 9 9 51121 1 . LYS 10 10 51121 1 . ALA 11 11 51121 1 . LYS 12 12 51121 1 . GLU 13 13 51121 1 . GLY 14 14 51121 1 . VAL 15 15 51121 1 . VAL 16 16 51121 1 . ALA 17 17 51121 1 . ALA 18 18 51121 1 . ALA 19 19 51121 1 . GLU 20 20 51121 1 . LYS 21 21 51121 1 . THR 22 22 51121 1 . LYS 23 23 51121 1 . GLN 24 24 51121 1 . GLY 25 25 51121 1 . VAL 26 26 51121 1 . ALA 27 27 51121 1 . GLU 28 28 51121 1 . ALA 29 29 51121 1 . ALA 30 30 51121 1 . GLY 31 31 51121 1 . LYS 32 32 51121 1 . THR 33 33 51121 1 . LYS 34 34 51121 1 . GLU 35 35 51121 1 . LYS 36 36 51121 1 . THR 37 37 51121 1 . LYS 38 38 51121 1 . GLU 39 39 51121 1 . GLY 40 40 51121 1 . VAL 41 41 51121 1 . VAL 42 42 51121 1 . HIS 43 43 51121 1 . GLY 44 44 51121 1 . VAL 45 45 51121 1 . ALA 46 46 51121 1 . THR 47 47 51121 1 . VAL 48 48 51121 1 . ALA 49 49 51121 1 . GLU 50 50 51121 1 . LYS 51 51 51121 1 . THR 52 52 51121 1 . LYS 53 53 51121 1 . GLU 54 54 51121 1 . GLN 55 55 51121 1 . VAL 56 56 51121 1 . THR 57 57 51121 1 . ASN 58 58 51121 1 . VAL 59 59 51121 1 . GLY 60 60 51121 1 . GLY 61 61 51121 1 . ALA 62 62 51121 1 . VAL 63 63 51121 1 . VAL 64 64 51121 1 . THR 65 65 51121 1 . GLY 66 66 51121 1 . VAL 67 67 51121 1 . THR 68 68 51121 1 . ALA 69 69 51121 1 . VAL 70 70 51121 1 . ALA 71 71 51121 1 . GLN 72 72 51121 1 . LYS 73 73 51121 1 . THR 74 74 51121 1 . VAL 75 75 51121 1 . GLU 76 76 51121 1 . GLY 77 77 51121 1 . ALA 78 78 51121 1 . GLY 79 79 51121 1 . SER 80 80 51121 1 . ILE 81 81 51121 1 . ALA 82 82 51121 1 . ALA 83 83 51121 1 . ALA 84 84 51121 1 . THR 85 85 51121 1 . GLY 86 86 51121 1 . PHE 87 87 51121 1 . VAL 88 88 51121 1 . LYS 89 89 51121 1 . LYS 90 90 51121 1 . ASP 91 91 51121 1 . GLN 92 92 51121 1 . LEU 93 93 51121 1 . GLY 94 94 51121 1 . LYS 95 95 51121 1 . ASN 96 96 51121 1 . GLU 97 97 51121 1 . GLU 98 98 51121 1 . GLY 99 99 51121 1 . ALA 100 100 51121 1 . PRO 101 101 51121 1 . GLN 102 102 51121 1 . GLU 103 103 51121 1 . GLY 104 104 51121 1 . ILE 105 105 51121 1 . LEU 106 106 51121 1 . GLU 107 107 51121 1 . ASP 108 108 51121 1 . MET 109 109 51121 1 . PRO 110 110 51121 1 . VAL 111 111 51121 1 . ASP 112 112 51121 1 . PRO 113 113 51121 1 . ASP 114 114 51121 1 . ASN 115 115 51121 1 . GLU 116 116 51121 1 . ALA 117 117 51121 1 . TYR 118 118 51121 1 . GLU 119 119 51121 1 . MET 120 120 51121 1 . PRO 121 121 51121 1 . SER 122 122 51121 1 . GLU 123 123 51121 1 . GLU 124 124 51121 1 . GLY 125 125 51121 1 . TYR 126 126 51121 1 . GLN 127 127 51121 1 . ASP 128 128 51121 1 . TYR 129 129 51121 1 . GLU 130 130 51121 1 . PRO 131 131 51121 1 . GLU 132 132 51121 1 . ALA 133 133 51121 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51121 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . SNCA 'Chromosome position: 4q22.1' 51121 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51121 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) DE3 . plasmid . . pET23a . . . 51121 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51121 _Sample.ID 1 _Sample.Name 'Human alpha Synuclein (D36-42)' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Assigned at neutral pH and low salt' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Human alpha-Synuclein (D36-42)' '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51121 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 51121 1 3 Tris-HCl 'natural abundance' . . . . . . 20 . . mM . . . . 51121 1 4 'Sodium Azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51121 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 51121 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Neutral pH and low salt' _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 51121 1 pressure 1 . atm 51121 1 temperature 288.15 . K 51121 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51121 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version X _Software.DOI . _Software.Details https://www.ibbr.umd.edu/nmrpipe/install.html loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51121 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51121 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51121 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51121 _Software.ID 3 _Software.Type . _Software.Name CCPN/Analysis _Software.Version v.2.4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51121 3 'data analysis' . 51121 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51121 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 950MHz _NMR_spectrometer.Details ; Spectrometer equipped with TCI-cryoprobe (1H-optimized triple resonance NMR inverse). With Bruker Avance III HD console ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Ascend Aeon' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '950 MHz' save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51121 _Experiment_list.ID 1 _Experiment_list.Details 'All 3D experiments were collected as not uniforming sampling mode' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 3 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 5 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 6 '3D hN(CA)NNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 7 '3D hN(COCA)NNH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 8 '3D HNN-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51121 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51121 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site https://nmrbox.org _Computing_platform.Site_reference_ID . _Computing_platform.Details 'NMRbox is a resource for biomolecular Nuclear Magnetic Resonance (NMR) software' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51121 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name IUPAC _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51121 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51121 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51121 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51121 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Human alpha Synuclein (D36-42)' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _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 '2D 1H-15N HSQC' . . . 51121 1 2 '3D HNCO' . . . 51121 1 3 '3D HN(CA)CO' . . . 51121 1 4 '3D HNCACB' . . . 51121 1 5 '3D HN(CO)CACB' . . . 51121 1 6 '3D hN(CA)NNH' . . . 51121 1 7 '3D hN(COCA)NNH' . . . 51121 1 8 '3D HNN-TOCSY' . . . 51121 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $software_2 . . 51121 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASP C C 13 175.990 . . . . . . . . 2 D C . 51121 1 2 . 1 . 1 2 2 ASP CA C 13 54.120 . . . . . . . . 2 D CA . 51121 1 3 . 1 . 1 2 2 ASP CB C 13 41.507 . . . . . . . . 2 D CB . 51121 1 4 . 1 . 1 3 3 VAL H H 1 8.233 . . . . . . . . 3 V HN . 51121 1 5 . 1 . 1 3 3 VAL C C 13 175.965 . . . . . . . . 3 V C . 51121 1 6 . 1 . 1 3 3 VAL CA C 13 62.651 . . . . . . . . 3 V CA . 51121 1 7 . 1 . 1 3 3 VAL CB C 13 32.574 . . . . . . . . 3 V CB . 51121 1 8 . 1 . 1 3 3 VAL N N 15 120.275 . . . . . . . . 3 V N . 51121 1 9 . 1 . 1 4 4 PHE H H 1 8.335 . . . . . . . . 4 F HN . 51121 1 10 . 1 . 1 4 4 PHE C C 13 175.900 . . . . . . . . 4 F C . 51121 1 11 . 1 . 1 4 4 PHE CA C 13 58.038 . . . . . . . . 4 F CA . 51121 1 12 . 1 . 1 4 4 PHE CB C 13 39.251 . . . . . . . . 4 F CB . 51121 1 13 . 1 . 1 4 4 PHE N N 15 123.388 . . . . . . . . 4 F N . 51121 1 14 . 1 . 1 5 5 MET H H 1 8.220 . . . . . . . . 5 M HN . 51121 1 15 . 1 . 1 5 5 MET C C 13 175.926 . . . . . . . . 5 M C . 51121 1 16 . 1 . 1 5 5 MET CA C 13 55.390 . . . . . . . . 5 M CA . 51121 1 17 . 1 . 1 5 5 MET CB C 13 32.621 . . . . . . . . 5 M CB . 51121 1 18 . 1 . 1 5 5 MET N N 15 122.171 . . . . . . . . 5 M N . 51121 1 19 . 1 . 1 6 6 LYS H H 1 8.276 . . . . . . . . 6 K HN . 51121 1 20 . 1 . 1 6 6 LYS C C 13 177.134 . . . . . . . . 6 K C . 51121 1 21 . 1 . 1 6 6 LYS CA C 13 56.915 . . . . . . . . 6 K CA . 51121 1 22 . 1 . 1 6 6 LYS CB C 13 32.802 . . . . . . . . 6 K CB . 51121 1 23 . 1 . 1 6 6 LYS N N 15 122.546 . . . . . . . . 6 K N . 51121 1 24 . 1 . 1 7 7 GLY H H 1 8.414 . . . . . . . . 7 G HN . 51121 1 25 . 1 . 1 7 7 GLY C C 13 174.146 . . . . . . . . 7 G C . 51121 1 26 . 1 . 1 7 7 GLY CA C 13 45.270 . . . . . . . . 7 G CA . 51121 1 27 . 1 . 1 7 7 GLY N N 15 109.802 . . . . . . . . 7 G N . 51121 1 28 . 1 . 1 8 8 LEU H H 1 8.061 . . . . . . . . 8 L HN . 51121 1 29 . 1 . 1 8 8 LEU C C 13 177.618 . . . . . . . . 8 L C . 51121 1 30 . 1 . 1 8 8 LEU CA C 13 55.167 . . . . . . . . 8 L CA . 51121 1 31 . 1 . 1 8 8 LEU CB C 13 42.484 . . . . . . . . 8 L CB . 51121 1 32 . 1 . 1 8 8 LEU N N 15 121.544 . . . . . . . . 8 L N . 51121 1 33 . 1 . 1 9 9 SER H H 1 8.326 . . . . . . . . 9 S HN . 51121 1 34 . 1 . 1 9 9 SER C C 13 174.574 . . . . . . . . 9 S C . 51121 1 35 . 1 . 1 9 9 SER CA C 13 58.411 . . . . . . . . 9 S CA . 51121 1 36 . 1 . 1 9 9 SER CB C 13 63.770 . . . . . . . . 9 S CB . 51121 1 37 . 1 . 1 9 9 SER N N 15 116.698 . . . . . . . . 9 S N . 51121 1 38 . 1 . 1 10 10 LYS H H 1 8.375 . . . . . . . . 10 K HN . 51121 1 39 . 1 . 1 10 10 LYS C C 13 176.425 . . . . . . . . 10 K C . 51121 1 40 . 1 . 1 10 10 LYS CA C 13 56.244 . . . . . . . . 10 K CA . 51121 1 41 . 1 . 1 10 10 LYS CB C 13 32.875 . . . . . . . . 10 K CB . 51121 1 42 . 1 . 1 10 10 LYS N N 15 123.636 . . . . . . . . 10 K N . 51121 1 43 . 1 . 1 11 11 ALA H H 1 8.303 . . . . . . . . 11 A HN . 51121 1 44 . 1 . 1 11 11 ALA C C 13 177.899 . . . . . . . . 11 A C . 51121 1 45 . 1 . 1 11 11 ALA CA C 13 52.620 . . . . . . . . 11 A CA . 51121 1 46 . 1 . 1 11 11 ALA CB C 13 19.112 . . . . . . . . 11 A CB . 51121 1 47 . 1 . 1 11 11 ALA N N 15 125.257 . . . . . . . . 11 A N . 51121 1 48 . 1 . 1 12 12 LYS H H 1 8.344 . . . . . . . . 12 K HN . 51121 1 49 . 1 . 1 12 12 LYS C C 13 176.675 . . . . . . . . 12 K C . 51121 1 50 . 1 . 1 12 12 LYS CA C 13 56.523 . . . . . . . . 12 K CA . 51121 1 51 . 1 . 1 12 12 LYS CB C 13 32.918 . . . . . . . . 12 K CB . 51121 1 52 . 1 . 1 12 12 LYS N N 15 120.866 . . . . . . . . 12 K N . 51121 1 53 . 1 . 1 13 13 GLU H H 1 8.441 . . . . . . . . 13 E HN . 51121 1 54 . 1 . 1 13 13 GLU C C 13 177.008 . . . . . . . . 13 E C . 51121 1 55 . 1 . 1 13 13 GLU CA C 13 56.795 . . . . . . . . 13 E CA . 51121 1 56 . 1 . 1 13 13 GLU CB C 13 30.285 . . . . . . . . 13 E CB . 51121 1 57 . 1 . 1 13 13 GLU N N 15 122.209 . . . . . . . . 13 E N . 51121 1 58 . 1 . 1 14 14 GLY H H 1 8.468 . . . . . . . . 14 G HN . 51121 1 59 . 1 . 1 14 14 GLY C C 13 174.009 . . . . . . . . 14 G C . 51121 1 60 . 1 . 1 14 14 GLY CA C 13 45.247 . . . . . . . . 14 G CA . 51121 1 61 . 1 . 1 14 14 GLY N N 15 110.119 . . . . . . . . 14 G N . 51121 1 62 . 1 . 1 15 15 VAL H H 1 7.979 . . . . . . . . 15 V HN . 51121 1 63 . 1 . 1 15 15 VAL C C 13 176.450 . . . . . . . . 15 V C . 51121 1 64 . 1 . 1 15 15 VAL CA C 13 62.629 . . . . . . . . 15 V CA . 51121 1 65 . 1 . 1 15 15 VAL CB C 13 32.634 . . . . . . . . 15 V CB . 51121 1 66 . 1 . 1 15 15 VAL N N 15 120.112 . . . . . . . . 15 V N . 51121 1 67 . 1 . 1 16 16 VAL H H 1 8.290 . . . . . . . . 16 V HN . 51121 1 68 . 1 . 1 16 16 VAL C C 13 175.977 . . . . . . . . 16 V C . 51121 1 69 . 1 . 1 16 16 VAL CA C 13 62.471 . . . . . . . . 16 V CA . 51121 1 70 . 1 . 1 16 16 VAL CB C 13 32.641 . . . . . . . . 16 V CB . 51121 1 71 . 1 . 1 16 16 VAL N N 15 125.192 . . . . . . . . 16 V N . 51121 1 72 . 1 . 1 17 17 ALA H H 1 8.447 . . . . . . . . 17 A HN . 51121 1 73 . 1 . 1 17 17 ALA C C 13 177.670 . . . . . . . . 17 A C . 51121 1 74 . 1 . 1 17 17 ALA CA C 13 52.482 . . . . . . . . 17 A CA . 51121 1 75 . 1 . 1 17 17 ALA CB C 13 19.071 . . . . . . . . 17 A CB . 51121 1 76 . 1 . 1 17 17 ALA N N 15 128.417 . . . . . . . . 17 A N . 51121 1 77 . 1 . 1 18 18 ALA H H 1 8.316 . . . . . . . . 18 A HN . 51121 1 78 . 1 . 1 18 18 ALA C C 13 177.909 . . . . . . . . 18 A C . 51121 1 79 . 1 . 1 18 18 ALA CA C 13 52.677 . . . . . . . . 18 A CA . 51121 1 80 . 1 . 1 18 18 ALA CB C 13 19.033 . . . . . . . . 18 A CB . 51121 1 81 . 1 . 1 18 18 ALA N N 15 123.669 . . . . . . . . 18 A N . 51121 1 82 . 1 . 1 19 19 ALA H H 1 8.280 . . . . . . . . 19 A HN . 51121 1 83 . 1 . 1 19 19 ALA C C 13 178.203 . . . . . . . . 19 A C . 51121 1 84 . 1 . 1 19 19 ALA CA C 13 52.693 . . . . . . . . 19 A CA . 51121 1 85 . 1 . 1 19 19 ALA CB C 13 19.053 . . . . . . . . 19 A CB . 51121 1 86 . 1 . 1 19 19 ALA N N 15 123.063 . . . . . . . . 19 A N . 51121 1 87 . 1 . 1 20 20 GLU H H 1 8.331 . . . . . . . . 20 E HN . 51121 1 88 . 1 . 1 20 20 GLU C C 13 176.947 . . . . . . . . 20 E C . 51121 1 89 . 1 . 1 20 20 GLU CA C 13 56.805 . . . . . . . . 20 E CA . 51121 1 90 . 1 . 1 20 20 GLU CB C 13 30.140 . . . . . . . . 20 E CB . 51121 1 91 . 1 . 1 20 20 GLU N N 15 120.059 . . . . . . . . 20 E N . 51121 1 92 . 1 . 1 21 21 LYS H H 1 8.335 . . . . . . . . 21 K HN . 51121 1 93 . 1 . 1 21 21 LYS C C 13 177.139 . . . . . . . . 21 K C . 51121 1 94 . 1 . 1 21 21 LYS CA C 13 56.793 . . . . . . . . 21 K CA . 51121 1 95 . 1 . 1 21 21 LYS CB C 13 32.822 . . . . . . . . 21 K CB . 51121 1 96 . 1 . 1 21 21 LYS N N 15 122.223 . . . . . . . . 21 K N . 51121 1 97 . 1 . 1 22 22 THR H H 1 8.130 . . . . . . . . 22 T HN . 51121 1 98 . 1 . 1 22 22 THR C C 13 174.689 . . . . . . . . 22 T C . 51121 1 99 . 1 . 1 22 22 THR CA C 13 62.386 . . . . . . . . 22 T CA . 51121 1 100 . 1 . 1 22 22 THR CB C 13 69.771 . . . . . . . . 22 T CB . 51121 1 101 . 1 . 1 22 22 THR N N 15 115.173 . . . . . . . . 22 T N . 51121 1 102 . 1 . 1 23 23 LYS H H 1 8.346 . . . . . . . . 23 K HN . 51121 1 103 . 1 . 1 23 23 LYS C C 13 176.689 . . . . . . . . 23 K C . 51121 1 104 . 1 . 1 23 23 LYS CA C 13 56.705 . . . . . . . . 23 K CA . 51121 1 105 . 1 . 1 23 23 LYS CB C 13 32.839 . . . . . . . . 23 K CB . 51121 1 106 . 1 . 1 23 23 LYS N N 15 123.725 . . . . . . . . 23 K N . 51121 1 107 . 1 . 1 24 24 GLN H H 1 8.429 . . . . . . . . 24 Q HN . 51121 1 108 . 1 . 1 24 24 GLN C C 13 176.621 . . . . . . . . 24 Q C . 51121 1 109 . 1 . 1 24 24 GLN CA C 13 56.202 . . . . . . . . 24 Q CA . 51121 1 110 . 1 . 1 24 24 GLN CB C 13 29.387 . . . . . . . . 24 Q CB . 51121 1 111 . 1 . 1 24 24 GLN N N 15 121.660 . . . . . . . . 24 Q N . 51121 1 112 . 1 . 1 25 25 GLY H H 1 8.489 . . . . . . . . 25 G HN . 51121 1 113 . 1 . 1 25 25 GLY C C 13 174.257 . . . . . . . . 25 G C . 51121 1 114 . 1 . 1 25 25 GLY CA C 13 45.296 . . . . . . . . 25 G CA . 51121 1 115 . 1 . 1 25 25 GLY N N 15 110.524 . . . . . . . . 25 G N . 51121 1 116 . 1 . 1 26 26 VAL H H 1 8.020 . . . . . . . . 26 V HN . 51121 1 117 . 1 . 1 26 26 VAL C C 13 176.386 . . . . . . . . 26 V C . 51121 1 118 . 1 . 1 26 26 VAL CA C 13 62.657 . . . . . . . . 26 V CA . 51121 1 119 . 1 . 1 26 26 VAL CB C 13 32.665 . . . . . . . . 26 V CB . 51121 1 120 . 1 . 1 26 26 VAL N N 15 119.775 . . . . . . . . 26 V N . 51121 1 121 . 1 . 1 27 27 ALA H H 1 8.430 . . . . . . . . 27 A HN . 51121 1 122 . 1 . 1 27 27 ALA C C 13 178.156 . . . . . . . . 27 A C . 51121 1 123 . 1 . 1 27 27 ALA CA C 13 52.808 . . . . . . . . 27 A CA . 51121 1 124 . 1 . 1 27 27 ALA CB C 13 18.968 . . . . . . . . 27 A CB . 51121 1 125 . 1 . 1 27 27 ALA N N 15 127.363 . . . . . . . . 27 A N . 51121 1 126 . 1 . 1 28 28 GLU H H 1 8.408 . . . . . . . . 28 E HN . 51121 1 127 . 1 . 1 28 28 GLU C C 13 176.703 . . . . . . . . 28 E C . 51121 1 128 . 1 . 1 28 28 GLU CA C 13 56.856 . . . . . . . . 28 E CA . 51121 1 129 . 1 . 1 28 28 GLU CB C 13 30.146 . . . . . . . . 28 E CB . 51121 1 130 . 1 . 1 28 28 GLU N N 15 120.579 . . . . . . . . 28 E N . 51121 1 131 . 1 . 1 29 29 ALA H H 1 8.309 . . . . . . . . 29 A HN . 51121 1 132 . 1 . 1 29 29 ALA C C 13 177.802 . . . . . . . . 29 A C . 51121 1 133 . 1 . 1 29 29 ALA CA C 13 52.697 . . . . . . . . 29 A CA . 51121 1 134 . 1 . 1 29 29 ALA CB C 13 18.991 . . . . . . . . 29 A CB . 51121 1 135 . 1 . 1 29 29 ALA N N 15 124.944 . . . . . . . . 29 A N . 51121 1 136 . 1 . 1 30 30 ALA H H 1 8.247 . . . . . . . . 30 A HN . 51121 1 137 . 1 . 1 30 30 ALA C C 13 178.522 . . . . . . . . 30 A C . 51121 1 138 . 1 . 1 30 30 ALA CA C 13 52.827 . . . . . . . . 30 A CA . 51121 1 139 . 1 . 1 30 30 ALA CB C 13 18.969 . . . . . . . . 30 A CB . 51121 1 140 . 1 . 1 30 30 ALA N N 15 123.030 . . . . . . . . 30 A N . 51121 1 141 . 1 . 1 31 31 GLY H H 1 8.331 . . . . . . . . 31 G HN . 51121 1 142 . 1 . 1 31 31 GLY C C 13 174.329 . . . . . . . . 31 G C . 51121 1 143 . 1 . 1 31 31 GLY CA C 13 45.344 . . . . . . . . 31 G CA . 51121 1 144 . 1 . 1 31 31 GLY N N 15 107.740 . . . . . . . . 31 G N . 51121 1 145 . 1 . 1 32 32 LYS H H 1 8.118 . . . . . . . . 32 K HN . 51121 1 146 . 1 . 1 32 32 LYS C C 13 177.032 . . . . . . . . 32 K C . 51121 1 147 . 1 . 1 32 32 LYS CA C 13 56.423 . . . . . . . . 32 K CA . 51121 1 148 . 1 . 1 32 32 LYS CB C 13 32.974 . . . . . . . . 32 K CB . 51121 1 149 . 1 . 1 32 32 LYS N N 15 120.773 . . . . . . . . 32 K N . 51121 1 150 . 1 . 1 33 33 THR H H 1 8.191 . . . . . . . . 33 T HN . 51121 1 151 . 1 . 1 33 33 THR C C 13 174.536 . . . . . . . . 33 T C . 51121 1 152 . 1 . 1 33 33 THR CA C 13 62.196 . . . . . . . . 33 T CA . 51121 1 153 . 1 . 1 33 33 THR CB C 13 69.758 . . . . . . . . 33 T CB . 51121 1 154 . 1 . 1 33 33 THR N N 15 115.790 . . . . . . . . 33 T N . 51121 1 155 . 1 . 1 34 34 LYS H H 1 8.426 . . . . . . . . 34 K HN . 51121 1 156 . 1 . 1 34 34 LYS C C 13 176.569 . . . . . . . . 34 K C . 51121 1 157 . 1 . 1 34 34 LYS CA C 13 56.473 . . . . . . . . 34 K CA . 51121 1 158 . 1 . 1 34 34 LYS CB C 13 32.921 . . . . . . . . 34 K CB . 51121 1 159 . 1 . 1 34 34 LYS N N 15 124.068 . . . . . . . . 34 K N . 51121 1 160 . 1 . 1 35 35 GLU H H 1 8.455 . . . . . . . . 35 E HN . 51121 1 161 . 1 . 1 35 35 GLU C C 13 176.538 . . . . . . . . 35 E C . 51121 1 162 . 1 . 1 35 35 GLU CA C 13 56.591 . . . . . . . . 35 E CA . 51121 1 163 . 1 . 1 35 35 GLU CB C 13 30.294 . . . . . . . . 35 E CB . 51121 1 164 . 1 . 1 35 35 GLU N N 15 122.633 . . . . . . . . 35 E N . 51121 1 165 . 1 . 1 36 36 LYS H H 1 8.478 . . . . . . . . 43 K HN . 51121 1 166 . 1 . 1 36 36 LYS C C 13 176.860 . . . . . . . . 43 K C . 51121 1 167 . 1 . 1 36 36 LYS CA C 13 56.420 . . . . . . . . 43 K CA . 51121 1 168 . 1 . 1 36 36 LYS CB C 13 32.942 . . . . . . . . 43 K CB . 51121 1 169 . 1 . 1 36 36 LYS N N 15 123.070 . . . . . . . . 43 K N . 51121 1 170 . 1 . 1 37 37 THR H H 1 8.237 . . . . . . . . 44 T HN . 51121 1 171 . 1 . 1 37 37 THR C C 13 174.519 . . . . . . . . 44 T C . 51121 1 172 . 1 . 1 37 37 THR CA C 13 62.094 . . . . . . . . 44 T CA . 51121 1 173 . 1 . 1 37 37 THR CB C 13 69.861 . . . . . . . . 44 T CB . 51121 1 174 . 1 . 1 37 37 THR N N 15 116.282 . . . . . . . . 44 T N . 51121 1 175 . 1 . 1 38 38 LYS H H 1 8.470 . . . . . . . . 45 K HN . 51121 1 176 . 1 . 1 38 38 LYS C C 13 176.481 . . . . . . . . 45 K C . 51121 1 177 . 1 . 1 38 38 LYS CA C 13 56.449 . . . . . . . . 45 K CA . 51121 1 178 . 1 . 1 38 38 LYS CB C 13 32.943 . . . . . . . . 45 K CB . 51121 1 179 . 1 . 1 38 38 LYS N N 15 124.011 . . . . . . . . 45 K N . 51121 1 180 . 1 . 1 39 39 GLU H H 1 8.479 . . . . . . . . 46 E HN . 51121 1 181 . 1 . 1 39 39 GLU C C 13 176.935 . . . . . . . . 46 E C . 51121 1 182 . 1 . 1 39 39 GLU CA C 13 56.801 . . . . . . . . 46 E CA . 51121 1 183 . 1 . 1 39 39 GLU CB C 13 30.250 . . . . . . . . 46 E CB . 51121 1 184 . 1 . 1 39 39 GLU N N 15 122.437 . . . . . . . . 46 E N . 51121 1 185 . 1 . 1 40 40 GLY H H 1 8.477 . . . . . . . . 47 G HN . 51121 1 186 . 1 . 1 40 40 GLY C C 13 173.866 . . . . . . . . 47 G C . 51121 1 187 . 1 . 1 40 40 GLY CA C 13 45.206 . . . . . . . . 47 G CA . 51121 1 188 . 1 . 1 40 40 GLY N N 15 110.185 . . . . . . . . 47 G N . 51121 1 189 . 1 . 1 41 41 VAL H H 1 7.932 . . . . . . . . 48 V HN . 51121 1 190 . 1 . 1 41 41 VAL C C 13 175.993 . . . . . . . . 48 V C . 51121 1 191 . 1 . 1 41 41 VAL CA C 13 62.352 . . . . . . . . 48 V CA . 51121 1 192 . 1 . 1 41 41 VAL CB C 13 32.739 . . . . . . . . 48 V CB . 51121 1 193 . 1 . 1 41 41 VAL N N 15 119.970 . . . . . . . . 48 V N . 51121 1 194 . 1 . 1 42 42 VAL H H 1 8.303 . . . . . . . . 49 V HN . 51121 1 195 . 1 . 1 42 42 VAL C C 13 175.895 . . . . . . . . 49 V C . 51121 1 196 . 1 . 1 42 42 VAL CA C 13 62.242 . . . . . . . . 49 V CA . 51121 1 197 . 1 . 1 42 42 VAL CB C 13 32.724 . . . . . . . . 49 V CB . 51121 1 198 . 1 . 1 42 42 VAL N N 15 125.117 . . . . . . . . 49 V N . 51121 1 199 . 1 . 1 43 43 HIS H H 1 8.505 . . . . . . . . 50 H HN . 51121 1 200 . 1 . 1 43 43 HIS C C 13 175.792 . . . . . . . . 50 H C . 51121 1 201 . 1 . 1 43 43 HIS CA C 13 56.335 . . . . . . . . 50 H CA . 51121 1 202 . 1 . 1 43 43 HIS CB C 13 30.885 . . . . . . . . 50 H CB . 51121 1 203 . 1 . 1 43 43 HIS N N 15 124.722 . . . . . . . . 50 H N . 51121 1 204 . 1 . 1 44 44 GLY H H 1 8.413 . . . . . . . . 51 G HN . 51121 1 205 . 1 . 1 44 44 GLY C C 13 173.779 . . . . . . . . 51 G C . 51121 1 206 . 1 . 1 44 44 GLY CA C 13 45.138 . . . . . . . . 51 G CA . 51121 1 207 . 1 . 1 44 44 GLY N N 15 110.574 . . . . . . . . 51 G N . 51121 1 208 . 1 . 1 45 45 VAL H H 1 8.040 . . . . . . . . 52 V HN . 51121 1 209 . 1 . 1 45 45 VAL C C 13 175.920 . . . . . . . . 52 V C . 51121 1 210 . 1 . 1 45 45 VAL CA C 13 62.084 . . . . . . . . 52 V CA . 51121 1 211 . 1 . 1 45 45 VAL CB C 13 32.881 . . . . . . . . 52 V CB . 51121 1 212 . 1 . 1 45 45 VAL N N 15 119.583 . . . . . . . . 52 V N . 51121 1 213 . 1 . 1 46 46 ALA H H 1 8.496 . . . . . . . . 53 A HN . 51121 1 214 . 1 . 1 46 46 ALA C C 13 177.822 . . . . . . . . 53 A C . 51121 1 215 . 1 . 1 46 46 ALA CA C 13 52.384 . . . . . . . . 53 A CA . 51121 1 216 . 1 . 1 46 46 ALA CB C 13 19.231 . . . . . . . . 53 A CB . 51121 1 217 . 1 . 1 46 46 ALA N N 15 128.200 . . . . . . . . 53 A N . 51121 1 218 . 1 . 1 47 47 THR H H 1 8.226 . . . . . . . . 54 T HN . 51121 1 219 . 1 . 1 47 47 THR C C 13 174.528 . . . . . . . . 54 T C . 51121 1 220 . 1 . 1 47 47 THR CA C 13 61.909 . . . . . . . . 54 T CA . 51121 1 221 . 1 . 1 47 47 THR CB C 13 69.939 . . . . . . . . 54 T CB . 51121 1 222 . 1 . 1 47 47 THR N N 15 114.854 . . . . . . . . 54 T N . 51121 1 223 . 1 . 1 48 48 VAL H H 1 8.243 . . . . . . . . 55 V HN . 51121 1 224 . 1 . 1 48 48 VAL C C 13 175.840 . . . . . . . . 55 V C . 51121 1 225 . 1 . 1 48 48 VAL CA C 13 62.370 . . . . . . . . 55 V CA . 51121 1 226 . 1 . 1 48 48 VAL CB C 13 32.772 . . . . . . . . 55 V CB . 51121 1 227 . 1 . 1 48 48 VAL N N 15 123.052 . . . . . . . . 55 V N . 51121 1 228 . 1 . 1 49 49 ALA H H 1 8.425 . . . . . . . . 56 A HN . 51121 1 229 . 1 . 1 49 49 ALA C C 13 177.769 . . . . . . . . 56 A C . 51121 1 230 . 1 . 1 49 49 ALA CA C 13 52.483 . . . . . . . . 56 A CA . 51121 1 231 . 1 . 1 49 49 ALA CB C 13 19.143 . . . . . . . . 56 A CB . 51121 1 232 . 1 . 1 49 49 ALA N N 15 128.101 . . . . . . . . 56 A N . 51121 1 233 . 1 . 1 50 50 GLU H H 1 8.379 . . . . . . . . 57 E HN . 51121 1 234 . 1 . 1 50 50 GLU C C 13 176.708 . . . . . . . . 57 E C . 51121 1 235 . 1 . 1 50 50 GLU CA C 13 56.641 . . . . . . . . 57 E CA . 51121 1 236 . 1 . 1 50 50 GLU CB C 13 30.337 . . . . . . . . 57 E CB . 51121 1 237 . 1 . 1 50 50 GLU N N 15 120.897 . . . . . . . . 57 E N . 51121 1 238 . 1 . 1 51 51 LYS H H 1 8.434 . . . . . . . . 58 K HN . 51121 1 239 . 1 . 1 51 51 LYS C C 13 176.968 . . . . . . . . 58 K C . 51121 1 240 . 1 . 1 51 51 LYS CA C 13 56.551 . . . . . . . . 58 K CA . 51121 1 241 . 1 . 1 51 51 LYS CB C 13 32.947 . . . . . . . . 58 K CB . 51121 1 242 . 1 . 1 51 51 LYS N N 15 122.812 . . . . . . . . 58 K N . 51121 1 243 . 1 . 1 52 52 THR H H 1 8.210 . . . . . . . . 59 T HN . 51121 1 244 . 1 . 1 52 52 THR C C 13 174.626 . . . . . . . . 59 T C . 51121 1 245 . 1 . 1 52 52 THR CA C 13 62.248 . . . . . . . . 59 T CA . 51121 1 246 . 1 . 1 52 52 THR CB C 13 69.768 . . . . . . . . 59 T CB . 51121 1 247 . 1 . 1 52 52 THR N N 15 115.864 . . . . . . . . 59 T N . 51121 1 248 . 1 . 1 53 53 LYS H H 1 8.389 . . . . . . . . 60 K HN . 51121 1 249 . 1 . 1 53 53 LYS C C 13 176.675 . . . . . . . . 60 K C . 51121 1 250 . 1 . 1 53 53 LYS CA C 13 56.609 . . . . . . . . 60 K CA . 51121 1 251 . 1 . 1 53 53 LYS CB C 13 32.900 . . . . . . . . 60 K CB . 51121 1 252 . 1 . 1 53 53 LYS N N 15 123.649 . . . . . . . . 60 K N . 51121 1 253 . 1 . 1 54 54 GLU H H 1 8.438 . . . . . . . . 61 E HN . 51121 1 254 . 1 . 1 54 54 GLU C C 13 176.430 . . . . . . . . 61 E C . 51121 1 255 . 1 . 1 54 54 GLU CA C 13 56.732 . . . . . . . . 61 E CA . 51121 1 256 . 1 . 1 54 54 GLU CB C 13 30.139 . . . . . . . . 61 E CB . 51121 1 257 . 1 . 1 54 54 GLU N N 15 122.119 . . . . . . . . 61 E N . 51121 1 258 . 1 . 1 55 55 GLN H H 1 8.424 . . . . . . . . 62 Q HN . 51121 1 259 . 1 . 1 55 55 GLN C C 13 175.950 . . . . . . . . 62 Q C . 51121 1 260 . 1 . 1 55 55 GLN CA C 13 55.937 . . . . . . . . 62 Q CA . 51121 1 261 . 1 . 1 55 55 GLN CB C 13 29.426 . . . . . . . . 62 Q CB . 51121 1 262 . 1 . 1 55 55 GLN N N 15 121.751 . . . . . . . . 62 Q N . 51121 1 263 . 1 . 1 56 56 VAL H H 1 8.285 . . . . . . . . 63 V HN . 51121 1 264 . 1 . 1 56 56 VAL C C 13 176.333 . . . . . . . . 63 V C . 51121 1 265 . 1 . 1 56 56 VAL CA C 13 62.471 . . . . . . . . 63 V CA . 51121 1 266 . 1 . 1 56 56 VAL CB C 13 32.734 . . . . . . . . 63 V CB . 51121 1 267 . 1 . 1 56 56 VAL N N 15 121.903 . . . . . . . . 63 V N . 51121 1 268 . 1 . 1 57 57 THR H H 1 8.305 . . . . . . . . 64 T HN . 51121 1 269 . 1 . 1 57 57 THR C C 13 174.034 . . . . . . . . 64 T C . 51121 1 270 . 1 . 1 57 57 THR CA C 13 61.837 . . . . . . . . 64 T CA . 51121 1 271 . 1 . 1 57 57 THR CB C 13 69.877 . . . . . . . . 64 T CB . 51121 1 272 . 1 . 1 57 57 THR N N 15 118.075 . . . . . . . . 64 T N . 51121 1 273 . 1 . 1 58 58 ASN H H 1 8.520 . . . . . . . . 65 N HN . 51121 1 274 . 1 . 1 58 58 ASN C C 13 175.244 . . . . . . . . 65 N C . 51121 1 275 . 1 . 1 58 58 ASN CA C 13 53.117 . . . . . . . . 65 N CA . 51121 1 276 . 1 . 1 58 58 ASN CB C 13 38.857 . . . . . . . . 65 N CB . 51121 1 277 . 1 . 1 58 58 ASN N N 15 121.822 . . . . . . . . 65 N N . 51121 1 278 . 1 . 1 59 59 VAL H H 1 8.246 . . . . . . . . 66 V HN . 51121 1 279 . 1 . 1 59 59 VAL C C 13 176.845 . . . . . . . . 66 V C . 51121 1 280 . 1 . 1 59 59 VAL CA C 13 62.688 . . . . . . . . 66 V CA . 51121 1 281 . 1 . 1 59 59 VAL CB C 13 32.437 . . . . . . . . 66 V CB . 51121 1 282 . 1 . 1 59 59 VAL N N 15 120.734 . . . . . . . . 66 V N . 51121 1 283 . 1 . 1 60 60 GLY H H 1 8.561 . . . . . . . . 67 G HN . 51121 1 284 . 1 . 1 60 60 GLY C C 13 174.642 . . . . . . . . 67 G C . 51121 1 285 . 1 . 1 60 60 GLY CA C 13 45.305 . . . . . . . . 67 G CA . 51121 1 286 . 1 . 1 60 60 GLY N N 15 112.638 . . . . . . . . 67 G N . 51121 1 287 . 1 . 1 61 61 GLY H H 1 8.238 . . . . . . . . 68 G HN . 51121 1 288 . 1 . 1 61 61 GLY C C 13 173.710 . . . . . . . . 68 G C . 51121 1 289 . 1 . 1 61 61 GLY CA C 13 44.943 . . . . . . . . 68 G CA . 51121 1 290 . 1 . 1 61 61 GLY N N 15 108.821 . . . . . . . . 68 G N . 51121 1 291 . 1 . 1 62 62 ALA H H 1 8.166 . . . . . . . . 69 A HN . 51121 1 292 . 1 . 1 62 62 ALA C C 13 177.628 . . . . . . . . 69 A C . 51121 1 293 . 1 . 1 62 62 ALA CA C 13 52.250 . . . . . . . . 69 A CA . 51121 1 294 . 1 . 1 62 62 ALA CB C 13 19.298 . . . . . . . . 69 A CB . 51121 1 295 . 1 . 1 62 62 ALA N N 15 123.772 . . . . . . . . 69 A N . 51121 1 296 . 1 . 1 63 63 VAL H H 1 8.221 . . . . . . . . 70 V HN . 51121 1 297 . 1 . 1 63 63 VAL C C 13 176.328 . . . . . . . . 70 V C . 51121 1 298 . 1 . 1 63 63 VAL CA C 13 62.493 . . . . . . . . 70 V CA . 51121 1 299 . 1 . 1 63 63 VAL CB C 13 32.645 . . . . . . . . 70 V CB . 51121 1 300 . 1 . 1 63 63 VAL N N 15 120.503 . . . . . . . . 70 V N . 51121 1 301 . 1 . 1 64 64 VAL H H 1 8.395 . . . . . . . . 71 V HN . 51121 1 302 . 1 . 1 64 64 VAL C C 13 176.268 . . . . . . . . 71 V C . 51121 1 303 . 1 . 1 64 64 VAL CA C 13 62.256 . . . . . . . . 71 V CA . 51121 1 304 . 1 . 1 64 64 VAL CB C 13 32.705 . . . . . . . . 71 V CB . 51121 1 305 . 1 . 1 64 64 VAL N N 15 125.410 . . . . . . . . 71 V N . 51121 1 306 . 1 . 1 65 65 THR H H 1 8.312 . . . . . . . . 72 T HN . 51121 1 307 . 1 . 1 65 65 THR C C 13 174.882 . . . . . . . . 72 T C . 51121 1 308 . 1 . 1 65 65 THR CA C 13 61.941 . . . . . . . . 72 T CA . 51121 1 309 . 1 . 1 65 65 THR CB C 13 69.875 . . . . . . . . 72 T CB . 51121 1 310 . 1 . 1 65 65 THR N N 15 118.659 . . . . . . . . 72 T N . 51121 1 311 . 1 . 1 66 66 GLY H H 1 8.441 . . . . . . . . 73 G HN . 51121 1 312 . 1 . 1 66 66 GLY C C 13 173.999 . . . . . . . . 73 G C . 51121 1 313 . 1 . 1 66 66 GLY CA C 13 45.178 . . . . . . . . 73 G CA . 51121 1 314 . 1 . 1 66 66 GLY N N 15 111.346 . . . . . . . . 73 G N . 51121 1 315 . 1 . 1 67 67 VAL H H 1 8.086 . . . . . . . . 74 V HN . 51121 1 316 . 1 . 1 67 67 VAL C C 13 176.534 . . . . . . . . 74 V C . 51121 1 317 . 1 . 1 67 67 VAL CA C 13 62.436 . . . . . . . . 74 V CA . 51121 1 318 . 1 . 1 67 67 VAL CB C 13 32.801 . . . . . . . . 74 V CB . 51121 1 319 . 1 . 1 67 67 VAL N N 15 119.507 . . . . . . . . 74 V N . 51121 1 320 . 1 . 1 68 68 THR H H 1 8.299 . . . . . . . . 75 T HN . 51121 1 321 . 1 . 1 68 68 THR C C 13 174.054 . . . . . . . . 75 T C . 51121 1 322 . 1 . 1 68 68 THR CA C 13 61.994 . . . . . . . . 75 T CA . 51121 1 323 . 1 . 1 68 68 THR CB C 13 69.775 . . . . . . . . 75 T CB . 51121 1 324 . 1 . 1 68 68 THR N N 15 118.917 . . . . . . . . 75 T N . 51121 1 325 . 1 . 1 69 69 ALA H H 1 8.372 . . . . . . . . 76 A HN . 51121 1 326 . 1 . 1 69 69 ALA C C 13 177.543 . . . . . . . . 76 A C . 51121 1 327 . 1 . 1 69 69 ALA CA C 13 52.383 . . . . . . . . 76 A CA . 51121 1 328 . 1 . 1 69 69 ALA CB C 13 19.246 . . . . . . . . 76 A CB . 51121 1 329 . 1 . 1 69 69 ALA N N 15 127.394 . . . . . . . . 76 A N . 51121 1 330 . 1 . 1 70 70 VAL H H 1 8.146 . . . . . . . . 77 V HN . 51121 1 331 . 1 . 1 70 70 VAL C C 13 175.981 . . . . . . . . 77 V C . 51121 1 332 . 1 . 1 70 70 VAL CA C 13 62.280 . . . . . . . . 77 V CA . 51121 1 333 . 1 . 1 70 70 VAL CB C 13 32.743 . . . . . . . . 77 V CB . 51121 1 334 . 1 . 1 70 70 VAL N N 15 120.059 . . . . . . . . 77 V N . 51121 1 335 . 1 . 1 71 71 ALA H H 1 8.412 . . . . . . . . 78 A HN . 51121 1 336 . 1 . 1 71 71 ALA C C 13 177.622 . . . . . . . . 78 A C . 51121 1 337 . 1 . 1 71 71 ALA CA C 13 52.421 . . . . . . . . 78 A CA . 51121 1 338 . 1 . 1 71 71 ALA CB C 13 19.085 . . . . . . . . 78 A CB . 51121 1 339 . 1 . 1 71 71 ALA N N 15 128.147 . . . . . . . . 78 A N . 51121 1 340 . 1 . 1 72 72 GLN H H 1 8.393 . . . . . . . . 79 Q HN . 51121 1 341 . 1 . 1 72 72 GLN C C 13 175.915 . . . . . . . . 79 Q C . 51121 1 342 . 1 . 1 72 72 GLN CA C 13 55.659 . . . . . . . . 79 Q CA . 51121 1 343 . 1 . 1 72 72 GLN CB C 13 29.571 . . . . . . . . 79 Q CB . 51121 1 344 . 1 . 1 72 72 GLN N N 15 120.341 . . . . . . . . 79 Q N . 51121 1 345 . 1 . 1 73 73 LYS H H 1 8.439 . . . . . . . . 80 K HN . 51121 1 346 . 1 . 1 73 73 LYS C C 13 176.661 . . . . . . . . 80 K C . 51121 1 347 . 1 . 1 73 73 LYS CA C 13 56.399 . . . . . . . . 80 K CA . 51121 1 348 . 1 . 1 73 73 LYS CB C 13 33.112 . . . . . . . . 80 K CB . 51121 1 349 . 1 . 1 73 73 LYS N N 15 123.296 . . . . . . . . 80 K N . 51121 1 350 . 1 . 1 74 74 THR H H 1 8.295 . . . . . . . . 81 T HN . 51121 1 351 . 1 . 1 74 74 THR C C 13 174.424 . . . . . . . . 81 T C . 51121 1 352 . 1 . 1 74 74 THR CA C 13 61.950 . . . . . . . . 81 T CA . 51121 1 353 . 1 . 1 74 74 THR CB C 13 69.894 . . . . . . . . 81 T CB . 51121 1 354 . 1 . 1 74 74 THR N N 15 116.928 . . . . . . . . 81 T N . 51121 1 355 . 1 . 1 75 75 VAL H H 1 8.308 . . . . . . . . 82 V HN . 51121 1 356 . 1 . 1 75 75 VAL C C 13 176.116 . . . . . . . . 82 V C . 51121 1 357 . 1 . 1 75 75 VAL CA C 13 62.331 . . . . . . . . 82 V CA . 51121 1 358 . 1 . 1 75 75 VAL CB C 13 32.750 . . . . . . . . 82 V CB . 51121 1 359 . 1 . 1 75 75 VAL N N 15 123.005 . . . . . . . . 82 V N . 51121 1 360 . 1 . 1 76 76 GLU H H 1 8.578 . . . . . . . . 83 E HN . 51121 1 361 . 1 . 1 76 76 GLU C C 13 177.011 . . . . . . . . 83 E C . 51121 1 362 . 1 . 1 76 76 GLU CA C 13 56.796 . . . . . . . . 83 E CA . 51121 1 363 . 1 . 1 76 76 GLU CB C 13 30.202 . . . . . . . . 83 E CB . 51121 1 364 . 1 . 1 76 76 GLU N N 15 125.319 . . . . . . . . 83 E N . 51121 1 365 . 1 . 1 77 77 GLY H H 1 8.521 . . . . . . . . 84 G HN . 51121 1 366 . 1 . 1 77 77 GLY C C 13 174.129 . . . . . . . . 84 G C . 51121 1 367 . 1 . 1 77 77 GLY CA C 13 45.217 . . . . . . . . 84 G CA . 51121 1 368 . 1 . 1 77 77 GLY N N 15 110.709 . . . . . . . . 84 G N . 51121 1 369 . 1 . 1 78 78 ALA H H 1 8.265 . . . . . . . . 85 A HN . 51121 1 370 . 1 . 1 78 78 ALA C C 13 178.463 . . . . . . . . 85 A C . 51121 1 371 . 1 . 1 78 78 ALA CA C 13 52.846 . . . . . . . . 85 A CA . 51121 1 372 . 1 . 1 78 78 ALA CB C 13 19.115 . . . . . . . . 85 A CB . 51121 1 373 . 1 . 1 78 78 ALA N N 15 123.955 . . . . . . . . 85 A N . 51121 1 374 . 1 . 1 79 79 GLY H H 1 8.498 . . . . . . . . 86 G HN . 51121 1 375 . 1 . 1 79 79 GLY C C 13 174.274 . . . . . . . . 86 G C . 51121 1 376 . 1 . 1 79 79 GLY CA C 13 45.229 . . . . . . . . 86 G CA . 51121 1 377 . 1 . 1 79 79 GLY N N 15 108.187 . . . . . . . . 86 G N . 51121 1 378 . 1 . 1 80 80 SER H H 1 8.155 . . . . . . . . 87 S HN . 51121 1 379 . 1 . 1 80 80 SER C C 13 174.688 . . . . . . . . 87 S C . 51121 1 380 . 1 . 1 80 80 SER CA C 13 58.346 . . . . . . . . 87 S CA . 51121 1 381 . 1 . 1 80 80 SER CB C 13 63.883 . . . . . . . . 87 S CB . 51121 1 382 . 1 . 1 80 80 SER N N 15 115.690 . . . . . . . . 87 S N . 51121 1 383 . 1 . 1 81 81 ILE H H 1 8.199 . . . . . . . . 88 I HN . 51121 1 384 . 1 . 1 81 81 ILE C C 13 176.237 . . . . . . . . 88 I C . 51121 1 385 . 1 . 1 81 81 ILE CA C 13 61.306 . . . . . . . . 88 I CA . 51121 1 386 . 1 . 1 81 81 ILE CB C 13 38.613 . . . . . . . . 88 I CB . 51121 1 387 . 1 . 1 81 81 ILE N N 15 122.766 . . . . . . . . 88 I N . 51121 1 388 . 1 . 1 82 82 ALA H H 1 8.353 . . . . . . . . 89 A HN . 51121 1 389 . 1 . 1 82 82 ALA C C 13 177.530 . . . . . . . . 89 A C . 51121 1 390 . 1 . 1 82 82 ALA CA C 13 52.527 . . . . . . . . 89 A CA . 51121 1 391 . 1 . 1 82 82 ALA CB C 13 19.023 . . . . . . . . 89 A CB . 51121 1 392 . 1 . 1 82 82 ALA N N 15 128.080 . . . . . . . . 89 A N . 51121 1 393 . 1 . 1 83 83 ALA H H 1 8.215 . . . . . . . . 90 A HN . 51121 1 394 . 1 . 1 83 83 ALA C C 13 177.630 . . . . . . . . 90 A C . 51121 1 395 . 1 . 1 83 83 ALA CA C 13 52.381 . . . . . . . . 90 A CA . 51121 1 396 . 1 . 1 83 83 ALA CB C 13 19.141 . . . . . . . . 90 A CB . 51121 1 397 . 1 . 1 83 83 ALA N N 15 123.366 . . . . . . . . 90 A N . 51121 1 398 . 1 . 1 84 84 ALA H H 1 8.297 . . . . . . . . 91 A HN . 51121 1 399 . 1 . 1 84 84 ALA C C 13 178.108 . . . . . . . . 91 A C . 51121 1 400 . 1 . 1 84 84 ALA CA C 13 52.478 . . . . . . . . 91 A CA . 51121 1 401 . 1 . 1 84 84 ALA CB C 13 19.084 . . . . . . . . 91 A CB . 51121 1 402 . 1 . 1 84 84 ALA N N 15 123.443 . . . . . . . . 91 A N . 51121 1 403 . 1 . 1 85 85 THR H H 1 8.096 . . . . . . . . 92 T HN . 51121 1 404 . 1 . 1 85 85 THR C C 13 175.128 . . . . . . . . 92 T C . 51121 1 405 . 1 . 1 85 85 THR CA C 13 62.055 . . . . . . . . 92 T CA . 51121 1 406 . 1 . 1 85 85 THR CB C 13 69.835 . . . . . . . . 92 T CB . 51121 1 407 . 1 . 1 85 85 THR N N 15 112.617 . . . . . . . . 92 T N . 51121 1 408 . 1 . 1 86 86 GLY H H 1 8.310 . . . . . . . . 93 G HN . 51121 1 409 . 1 . 1 86 86 GLY C C 13 173.583 . . . . . . . . 93 G C . 51121 1 410 . 1 . 1 86 86 GLY CA C 13 45.140 . . . . . . . . 93 G CA . 51121 1 411 . 1 . 1 86 86 GLY N N 15 110.685 . . . . . . . . 93 G N . 51121 1 412 . 1 . 1 87 87 PHE H H 1 8.096 . . . . . . . . 94 F HN . 51121 1 413 . 1 . 1 87 87 PHE C C 13 175.449 . . . . . . . . 94 F C . 51121 1 414 . 1 . 1 87 87 PHE CA C 13 57.831 . . . . . . . . 94 F CA . 51121 1 415 . 1 . 1 87 87 PHE CB C 13 39.690 . . . . . . . . 94 F CB . 51121 1 416 . 1 . 1 87 87 PHE N N 15 120.316 . . . . . . . . 94 F N . 51121 1 417 . 1 . 1 88 88 VAL H H 1 8.064 . . . . . . . . 95 V HN . 51121 1 418 . 1 . 1 88 88 VAL C C 13 175.400 . . . . . . . . 95 V C . 51121 1 419 . 1 . 1 88 88 VAL CA C 13 62.028 . . . . . . . . 95 V CA . 51121 1 420 . 1 . 1 88 88 VAL CB C 13 33.078 . . . . . . . . 95 V CB . 51121 1 421 . 1 . 1 88 88 VAL N N 15 123.732 . . . . . . . . 95 V N . 51121 1 422 . 1 . 1 89 89 LYS H H 1 8.404 . . . . . . . . 96 K HN . 51121 1 423 . 1 . 1 89 89 LYS C C 13 176.420 . . . . . . . . 96 K C . 51121 1 424 . 1 . 1 89 89 LYS CA C 13 56.398 . . . . . . . . 96 K CA . 51121 1 425 . 1 . 1 89 89 LYS CB C 13 33.009 . . . . . . . . 96 K CB . 51121 1 426 . 1 . 1 89 89 LYS N N 15 126.459 . . . . . . . . 96 K N . 51121 1 427 . 1 . 1 90 90 LYS H H 1 8.485 . . . . . . . . 97 K HN . 51121 1 428 . 1 . 1 90 90 LYS C C 13 176.369 . . . . . . . . 97 K C . 51121 1 429 . 1 . 1 90 90 LYS CA C 13 56.433 . . . . . . . . 97 K CA . 51121 1 430 . 1 . 1 90 90 LYS CB C 13 33.169 . . . . . . . . 97 K CB . 51121 1 431 . 1 . 1 90 90 LYS N N 15 123.851 . . . . . . . . 97 K N . 51121 1 432 . 1 . 1 91 91 ASP H H 1 8.414 . . . . . . . . 98 D HN . 51121 1 433 . 1 . 1 91 91 ASP C C 13 176.243 . . . . . . . . 98 D C . 51121 1 434 . 1 . 1 91 91 ASP CA C 13 54.411 . . . . . . . . 98 D CA . 51121 1 435 . 1 . 1 91 91 ASP CB C 13 41.012 . . . . . . . . 98 D CB . 51121 1 436 . 1 . 1 91 91 ASP N N 15 121.267 . . . . . . . . 98 D N . 51121 1 437 . 1 . 1 92 92 GLN H H 1 8.351 . . . . . . . . 99 Q HN . 51121 1 438 . 1 . 1 92 92 GLN C C 13 175.987 . . . . . . . . 99 Q C . 51121 1 439 . 1 . 1 92 92 GLN CA C 13 55.836 . . . . . . . . 99 Q CA . 51121 1 440 . 1 . 1 92 92 GLN CB C 13 29.352 . . . . . . . . 99 Q CB . 51121 1 441 . 1 . 1 92 92 GLN N N 15 120.199 . . . . . . . . 99 Q N . 51121 1 442 . 1 . 1 93 93 LEU H H 1 8.307 . . . . . . . . 100 L HN . 51121 1 443 . 1 . 1 93 93 LEU C C 13 177.960 . . . . . . . . 100 L C . 51121 1 444 . 1 . 1 93 93 LEU CA C 13 55.338 . . . . . . . . 100 L CA . 51121 1 445 . 1 . 1 93 93 LEU CB C 13 42.159 . . . . . . . . 100 L CB . 51121 1 446 . 1 . 1 93 93 LEU N N 15 122.842 . . . . . . . . 100 L N . 51121 1 447 . 1 . 1 94 94 GLY H H 1 8.480 . . . . . . . . 101 G HN . 51121 1 448 . 1 . 1 94 94 GLY C C 13 174.032 . . . . . . . . 101 G C . 51121 1 449 . 1 . 1 94 94 GLY CA C 13 45.231 . . . . . . . . 101 G CA . 51121 1 450 . 1 . 1 94 94 GLY N N 15 109.792 . . . . . . . . 101 G N . 51121 1 451 . 1 . 1 95 95 LYS H H 1 8.217 . . . . . . . . 102 K HN . 51121 1 452 . 1 . 1 95 95 LYS C C 13 176.424 . . . . . . . . 102 K C . 51121 1 453 . 1 . 1 95 95 LYS CA C 13 56.211 . . . . . . . . 102 K CA . 51121 1 454 . 1 . 1 95 95 LYS CB C 13 33.120 . . . . . . . . 102 K CB . 51121 1 455 . 1 . 1 95 95 LYS N N 15 120.762 . . . . . . . . 102 K N . 51121 1 456 . 1 . 1 96 96 ASN H H 1 8.629 . . . . . . . . 103 N HN . 51121 1 457 . 1 . 1 96 96 ASN C C 13 175.298 . . . . . . . . 103 N C . 51121 1 458 . 1 . 1 96 96 ASN CA C 13 53.342 . . . . . . . . 103 N CA . 51121 1 459 . 1 . 1 96 96 ASN CB C 13 38.733 . . . . . . . . 103 N CB . 51121 1 460 . 1 . 1 96 96 ASN N N 15 120.049 . . . . . . . . 103 N N . 51121 1 461 . 1 . 1 97 97 GLU H H 1 8.492 . . . . . . . . 104 E HN . 51121 1 462 . 1 . 1 97 97 GLU C C 13 176.548 . . . . . . . . 104 E C . 51121 1 463 . 1 . 1 97 97 GLU CA C 13 56.684 . . . . . . . . 104 E CA . 51121 1 464 . 1 . 1 97 97 GLU CB C 13 30.160 . . . . . . . . 104 E CB . 51121 1 465 . 1 . 1 97 97 GLU N N 15 121.382 . . . . . . . . 104 E N . 51121 1 466 . 1 . 1 98 98 GLU H H 1 8.471 . . . . . . . . 105 E HN . 51121 1 467 . 1 . 1 98 98 GLU C C 13 177.011 . . . . . . . . 105 E C . 51121 1 468 . 1 . 1 98 98 GLU CA C 13 56.764 . . . . . . . . 105 E CA . 51121 1 469 . 1 . 1 98 98 GLU CB C 13 30.132 . . . . . . . . 105 E CB . 51121 1 470 . 1 . 1 98 98 GLU N N 15 121.802 . . . . . . . . 105 E N . 51121 1 471 . 1 . 1 99 99 GLY H H 1 8.436 . . . . . . . . 106 G HN . 51121 1 472 . 1 . 1 99 99 GLY C C 13 173.406 . . . . . . . . 106 G C . 51121 1 473 . 1 . 1 99 99 GLY CA C 13 44.973 . . . . . . . . 106 G CA . 51121 1 474 . 1 . 1 99 99 GLY N N 15 110.237 . . . . . . . . 106 G N . 51121 1 475 . 1 . 1 100 100 ALA H H 1 8.115 . . . . . . . . 107 A HN . 51121 1 476 . 1 . 1 100 100 ALA C C 13 175.539 . . . . . . . . 107 A C . 51121 1 477 . 1 . 1 100 100 ALA CA C 13 50.505 . . . . . . . . 107 A CA . 51121 1 478 . 1 . 1 100 100 ALA CB C 13 18.142 . . . . . . . . 107 A CB . 51121 1 479 . 1 . 1 100 100 ALA N N 15 124.929 . . . . . . . . 107 A N . 51121 1 480 . 1 . 1 101 101 PRO C C 13 177.003 . . . . . . . . 108 P C . 51121 1 481 . 1 . 1 101 101 PRO CA C 13 63.029 . . . . . . . . 108 P CA . 51121 1 482 . 1 . 1 101 101 PRO CB C 13 31.982 . . . . . . . . 108 P CB . 51121 1 483 . 1 . 1 101 101 PRO N N 15 109.838 . . . . . . . . 108 P N . 51121 1 484 . 1 . 1 102 102 GLN H H 1 8.590 . . . . . . . . 109 Q HN . 51121 1 485 . 1 . 1 102 102 GLN C C 13 175.938 . . . . . . . . 109 Q C . 51121 1 486 . 1 . 1 102 102 GLN CA C 13 55.655 . . . . . . . . 109 Q CA . 51121 1 487 . 1 . 1 102 102 GLN CB C 13 29.606 . . . . . . . . 109 Q CB . 51121 1 488 . 1 . 1 102 102 GLN N N 15 121.228 . . . . . . . . 109 Q N . 51121 1 489 . 1 . 1 103 103 GLU H H 1 8.532 . . . . . . . . 110 E HN . 51121 1 490 . 1 . 1 103 103 GLU C C 13 176.814 . . . . . . . . 110 E C . 51121 1 491 . 1 . 1 103 103 GLU CA C 13 56.660 . . . . . . . . 110 E CA . 51121 1 492 . 1 . 1 103 103 GLU CB C 13 30.419 . . . . . . . . 110 E CB . 51121 1 493 . 1 . 1 103 103 GLU N N 15 122.579 . . . . . . . . 110 E N . 51121 1 494 . 1 . 1 104 104 GLY H H 1 8.486 . . . . . . . . 111 G HN . 51121 1 495 . 1 . 1 104 104 GLY C C 13 173.721 . . . . . . . . 111 G C . 51121 1 496 . 1 . 1 104 104 GLY CA C 13 45.186 . . . . . . . . 111 G CA . 51121 1 497 . 1 . 1 104 104 GLY N N 15 110.258 . . . . . . . . 111 G N . 51121 1 498 . 1 . 1 105 105 ILE H H 1 8.004 . . . . . . . . 112 I HN . 51121 1 499 . 1 . 1 105 105 ILE C C 13 176.201 . . . . . . . . 112 I C . 51121 1 500 . 1 . 1 105 105 ILE CA C 13 60.935 . . . . . . . . 112 I CA . 51121 1 501 . 1 . 1 105 105 ILE CB C 13 38.615 . . . . . . . . 112 I CB . 51121 1 502 . 1 . 1 105 105 ILE N N 15 120.185 . . . . . . . . 112 I N . 51121 1 503 . 1 . 1 106 106 LEU H H 1 8.418 . . . . . . . . 113 L HN . 51121 1 504 . 1 . 1 106 106 LEU C C 13 177.088 . . . . . . . . 113 L C . 51121 1 505 . 1 . 1 106 106 LEU CA C 13 54.991 . . . . . . . . 113 L CA . 51121 1 506 . 1 . 1 106 106 LEU CB C 13 42.320 . . . . . . . . 113 L CB . 51121 1 507 . 1 . 1 106 106 LEU N N 15 127.157 . . . . . . . . 113 L N . 51121 1 508 . 1 . 1 107 107 GLU H H 1 8.434 . . . . . . . . 114 E HN . 51121 1 509 . 1 . 1 107 107 GLU C C 13 175.840 . . . . . . . . 114 E C . 51121 1 510 . 1 . 1 107 107 GLU CA C 13 56.437 . . . . . . . . 114 E CA . 51121 1 511 . 1 . 1 107 107 GLU CB C 13 30.558 . . . . . . . . 114 E CB . 51121 1 512 . 1 . 1 107 107 GLU N N 15 122.351 . . . . . . . . 114 E N . 51121 1 513 . 1 . 1 108 108 ASP H H 1 8.367 . . . . . . . . 115 D HN . 51121 1 514 . 1 . 1 108 108 ASP C C 13 175.777 . . . . . . . . 115 D C . 51121 1 515 . 1 . 1 108 108 ASP CA C 13 54.206 . . . . . . . . 115 D CA . 51121 1 516 . 1 . 1 108 108 ASP CB C 13 41.123 . . . . . . . . 115 D CB . 51121 1 517 . 1 . 1 108 108 ASP N N 15 121.513 . . . . . . . . 115 D N . 51121 1 518 . 1 . 1 109 109 MET H H 1 8.271 . . . . . . . . 116 M HN . 51121 1 519 . 1 . 1 109 109 MET C C 13 174.049 . . . . . . . . 116 M C . 51121 1 520 . 1 . 1 109 109 MET CA C 13 53.211 . . . . . . . . 116 M CA . 51121 1 521 . 1 . 1 109 109 MET CB C 13 32.441 . . . . . . . . 116 M CB . 51121 1 522 . 1 . 1 109 109 MET N N 15 122.054 . . . . . . . . 116 M N . 51121 1 523 . 1 . 1 110 110 PRO C C 13 176.667 . . . . . . . . 117 P C . 51121 1 524 . 1 . 1 110 110 PRO CA C 13 62.865 . . . . . . . . 117 P CA . 51121 1 525 . 1 . 1 110 110 PRO CB C 13 32.073 . . . . . . . . 117 P CB . 51121 1 526 . 1 . 1 111 111 VAL H H 1 8.303 . . . . . . . . 118 V HN . 51121 1 527 . 1 . 1 111 111 VAL C C 13 175.742 . . . . . . . . 118 V C . 51121 1 528 . 1 . 1 111 111 VAL CA C 13 61.898 . . . . . . . . 118 V CA . 51121 1 529 . 1 . 1 111 111 VAL CB C 13 33.017 . . . . . . . . 118 V CB . 51121 1 530 . 1 . 1 111 111 VAL N N 15 120.846 . . . . . . . . 118 V N . 51121 1 531 . 1 . 1 112 112 ASP H H 1 8.529 . . . . . . . . 119 D HN . 51121 1 532 . 1 . 1 112 112 ASP C C 13 174.669 . . . . . . . . 119 D C . 51121 1 533 . 1 . 1 112 112 ASP CA C 13 52.145 . . . . . . . . 119 D CA . 51121 1 534 . 1 . 1 112 112 ASP CB C 13 41.032 . . . . . . . . 119 D CB . 51121 1 535 . 1 . 1 112 112 ASP N N 15 126.070 . . . . . . . . 119 D N . 51121 1 536 . 1 . 1 113 113 PRO C C 13 176.861 . . . . . . . . 120 P C . 51121 1 537 . 1 . 1 113 113 PRO CA C 13 63.434 . . . . . . . . 120 P CA . 51121 1 538 . 1 . 1 113 113 PRO CB C 13 32.163 . . . . . . . . 120 P CB . 51121 1 539 . 1 . 1 114 114 ASP H H 1 8.394 . . . . . . . . 121 D HN . 51121 1 540 . 1 . 1 114 114 ASP C C 13 176.147 . . . . . . . . 121 D C . 51121 1 541 . 1 . 1 114 114 ASP CA C 13 54.519 . . . . . . . . 121 D CA . 51121 1 542 . 1 . 1 114 114 ASP CB C 13 40.883 . . . . . . . . 121 D CB . 51121 1 543 . 1 . 1 114 114 ASP N N 15 119.494 . . . . . . . . 121 D N . 51121 1 544 . 1 . 1 115 115 ASN H H 1 8.147 . . . . . . . . 122 N HN . 51121 1 545 . 1 . 1 115 115 ASN C C 13 175.329 . . . . . . . . 122 N C . 51121 1 546 . 1 . 1 115 115 ASN CA C 13 53.460 . . . . . . . . 122 N CA . 51121 1 547 . 1 . 1 115 115 ASN CB C 13 39.270 . . . . . . . . 122 N CB . 51121 1 548 . 1 . 1 115 115 ASN N N 15 119.183 . . . . . . . . 122 N N . 51121 1 549 . 1 . 1 116 116 GLU H H 1 8.375 . . . . . . . . 123 E HN . 51121 1 550 . 1 . 1 116 116 GLU C C 13 176.003 . . . . . . . . 123 E C . 51121 1 551 . 1 . 1 116 116 GLU CA C 13 56.743 . . . . . . . . 123 E CA . 51121 1 552 . 1 . 1 116 116 GLU CB C 13 30.110 . . . . . . . . 123 E CB . 51121 1 553 . 1 . 1 116 116 GLU N N 15 121.720 . . . . . . . . 123 E N . 51121 1 554 . 1 . 1 117 117 ALA H H 1 8.229 . . . . . . . . 124 A HN . 51121 1 555 . 1 . 1 117 117 ALA C C 13 177.130 . . . . . . . . 124 A C . 51121 1 556 . 1 . 1 117 117 ALA CA C 13 52.242 . . . . . . . . 124 A CA . 51121 1 557 . 1 . 1 117 117 ALA CB C 13 19.122 . . . . . . . . 124 A CB . 51121 1 558 . 1 . 1 117 117 ALA N N 15 124.595 . . . . . . . . 124 A N . 51121 1 559 . 1 . 1 118 118 TYR H H 1 8.051 . . . . . . . . 125 Y HN . 51121 1 560 . 1 . 1 118 118 TYR C C 13 175.297 . . . . . . . . 125 Y C . 51121 1 561 . 1 . 1 118 118 TYR CA C 13 57.765 . . . . . . . . 125 Y CA . 51121 1 562 . 1 . 1 118 118 TYR CB C 13 39.022 . . . . . . . . 125 Y CB . 51121 1 563 . 1 . 1 118 118 TYR N N 15 120.091 . . . . . . . . 125 Y N . 51121 1 564 . 1 . 1 119 119 GLU H H 1 8.163 . . . . . . . . 126 E HN . 51121 1 565 . 1 . 1 119 119 GLU C C 13 175.369 . . . . . . . . 126 E C . 51121 1 566 . 1 . 1 119 119 GLU CA C 13 55.598 . . . . . . . . 126 E CA . 51121 1 567 . 1 . 1 119 119 GLU CB C 13 30.710 . . . . . . . . 126 E CB . 51121 1 568 . 1 . 1 119 119 GLU N N 15 123.826 . . . . . . . . 126 E N . 51121 1 569 . 1 . 1 120 120 MET H H 1 8.440 . . . . . . . . 127 M HN . 51121 1 570 . 1 . 1 120 120 MET C C 13 174.219 . . . . . . . . 127 M C . 51121 1 571 . 1 . 1 120 120 MET CA C 13 53.341 . . . . . . . . 127 M CA . 51121 1 572 . 1 . 1 120 120 MET CB C 13 32.314 . . . . . . . . 127 M CB . 51121 1 573 . 1 . 1 120 120 MET N N 15 123.979 . . . . . . . . 127 M N . 51121 1 574 . 1 . 1 121 121 PRO C C 13 176.836 . . . . . . . . 128 P C . 51121 1 575 . 1 . 1 121 121 PRO CA C 13 62.959 . . . . . . . . 128 P CA . 51121 1 576 . 1 . 1 121 121 PRO CB C 13 32.175 . . . . . . . . 128 P CB . 51121 1 577 . 1 . 1 121 121 PRO N N 15 111.592 . . . . . . . . 128 P N . 51121 1 578 . 1 . 1 122 122 SER H H 1 8.498 . . . . . . . . 129 S HN . 51121 1 579 . 1 . 1 122 122 SER C C 13 174.756 . . . . . . . . 129 S C . 51121 1 580 . 1 . 1 122 122 SER CA C 13 58.247 . . . . . . . . 129 S CA . 51121 1 581 . 1 . 1 122 122 SER CB C 13 63.913 . . . . . . . . 129 S CB . 51121 1 582 . 1 . 1 122 122 SER N N 15 116.826 . . . . . . . . 129 S N . 51121 1 583 . 1 . 1 123 123 GLU H H 1 8.591 . . . . . . . . 130 E HN . 51121 1 584 . 1 . 1 123 123 GLU C C 13 176.487 . . . . . . . . 130 E C . 51121 1 585 . 1 . 1 123 123 GLU CA C 13 56.501 . . . . . . . . 130 E CA . 51121 1 586 . 1 . 1 123 123 GLU CB C 13 30.310 . . . . . . . . 130 E CB . 51121 1 587 . 1 . 1 123 123 GLU N N 15 123.299 . . . . . . . . 130 E N . 51121 1 588 . 1 . 1 124 124 GLU H H 1 8.483 . . . . . . . . 131 E HN . 51121 1 589 . 1 . 1 124 124 GLU C C 13 176.921 . . . . . . . . 131 E C . 51121 1 590 . 1 . 1 124 124 GLU CA C 13 56.811 . . . . . . . . 131 E CA . 51121 1 591 . 1 . 1 124 124 GLU CB C 13 30.285 . . . . . . . . 131 E CB . 51121 1 592 . 1 . 1 124 124 GLU N N 15 122.134 . . . . . . . . 131 E N . 51121 1 593 . 1 . 1 125 125 GLY H H 1 8.417 . . . . . . . . 132 G HN . 51121 1 594 . 1 . 1 125 125 GLY C C 13 173.768 . . . . . . . . 132 G C . 51121 1 595 . 1 . 1 125 125 GLY CA C 13 45.103 . . . . . . . . 132 G CA . 51121 1 596 . 1 . 1 125 125 GLY N N 15 109.973 . . . . . . . . 132 G N . 51121 1 597 . 1 . 1 126 126 TYR H H 1 8.082 . . . . . . . . 133 Y HN . 51121 1 598 . 1 . 1 126 126 TYR C C 13 175.675 . . . . . . . . 133 Y C . 51121 1 599 . 1 . 1 126 126 TYR CA C 13 58.110 . . . . . . . . 133 Y CA . 51121 1 600 . 1 . 1 126 126 TYR CB C 13 38.788 . . . . . . . . 133 Y CB . 51121 1 601 . 1 . 1 126 126 TYR N N 15 120.323 . . . . . . . . 133 Y N . 51121 1 602 . 1 . 1 127 127 GLN H H 1 8.228 . . . . . . . . 134 Q HN . 51121 1 603 . 1 . 1 127 127 GLN C C 13 174.789 . . . . . . . . 134 Q C . 51121 1 604 . 1 . 1 127 127 GLN CA C 13 55.312 . . . . . . . . 134 Q CA . 51121 1 605 . 1 . 1 127 127 GLN CB C 13 29.831 . . . . . . . . 134 Q CB . 51121 1 606 . 1 . 1 127 127 GLN N N 15 122.800 . . . . . . . . 134 Q N . 51121 1 607 . 1 . 1 128 128 ASP H H 1 8.249 . . . . . . . . 135 D HN . 51121 1 608 . 1 . 1 128 128 ASP C C 13 175.480 . . . . . . . . 135 D C . 51121 1 609 . 1 . 1 128 128 ASP CA C 13 54.122 . . . . . . . . 135 D CA . 51121 1 610 . 1 . 1 128 128 ASP CB C 13 41.160 . . . . . . . . 135 D CB . 51121 1 611 . 1 . 1 128 128 ASP N N 15 121.829 . . . . . . . . 135 D N . 51121 1 612 . 1 . 1 129 129 TYR H H 1 8.058 . . . . . . . . 136 Y HN . 51121 1 613 . 1 . 1 129 129 TYR C C 13 175.043 . . . . . . . . 136 Y C . 51121 1 614 . 1 . 1 129 129 TYR CA C 13 57.567 . . . . . . . . 136 Y CA . 51121 1 615 . 1 . 1 129 129 TYR CB C 13 39.100 . . . . . . . . 136 Y CB . 51121 1 616 . 1 . 1 129 129 TYR N N 15 120.551 . . . . . . . . 136 Y N . 51121 1 617 . 1 . 1 130 130 GLU H H 1 8.277 . . . . . . . . 137 E HN . 51121 1 618 . 1 . 1 130 130 GLU C C 13 173.712 . . . . . . . . 137 E C . 51121 1 619 . 1 . 1 130 130 GLU CA C 13 53.646 . . . . . . . . 137 E CA . 51121 1 620 . 1 . 1 130 130 GLU CB C 13 30.201 . . . . . . . . 137 E CB . 51121 1 621 . 1 . 1 130 130 GLU N N 15 125.390 . . . . . . . . 137 E N . 51121 1 622 . 1 . 1 131 131 PRO C C 13 176.818 . . . . . . . . 138 P C . 51121 1 623 . 1 . 1 131 131 PRO CA C 13 62.879 . . . . . . . . 138 P CA . 51121 1 624 . 1 . 1 131 131 PRO CB C 13 32.198 . . . . . . . . 138 P CB . 51121 1 625 . 1 . 1 131 131 PRO N N 15 110.666 . . . . . . . . 138 P N . 51121 1 626 . 1 . 1 132 132 GLU H H 1 8.526 . . . . . . . . 139 E HN . 51121 1 627 . 1 . 1 132 132 GLU C C 13 175.374 . . . . . . . . 139 E C . 51121 1 628 . 1 . 1 132 132 GLU CA C 13 56.602 . . . . . . . . 139 E CA . 51121 1 629 . 1 . 1 132 132 GLU CB C 13 30.285 . . . . . . . . 139 E CB . 51121 1 630 . 1 . 1 132 132 GLU N N 15 121.637 . . . . . . . . 139 E N . 51121 1 631 . 1 . 1 133 133 ALA H H 1 8.009 . . . . . . . . 140 A HN . 51121 1 632 . 1 . 1 133 133 ALA C C 13 182.527 . . . . . . . . 140 A C . 51121 1 633 . 1 . 1 133 133 ALA CA C 13 53.797 . . . . . . . . 140 A CA . 51121 1 634 . 1 . 1 133 133 ALA CB C 13 20.132 . . . . . . . . 140 A CB . 51121 1 635 . 1 . 1 133 133 ALA N N 15 130.961 . . . . . . . . 140 A N . 51121 1 stop_ save_