data_50969 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50969 _Entry.Title ; SARS-CoV macro domain ADPr bound ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-11 _Entry.Accession_date 2021-06-11 _Entry.Last_release_date 2021-06-11 _Entry.Original_release_date 2021-06-11 _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 'SARS-CoV macro domain bound to ADPr' _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 Angelo Gallo . . . 0000-0001-9778-4822 50969 2 Periklis Charalampous . . . 0000-0002-7188-0573 50969 3 Aikaterini Tsika . C. . 0000-0002-3723-0606 50969 4 Nikolaos Fourkiotis . K. . 0000-0002-5197-4142 50969 5 Georgios Spyroulias . A. . 0000-0003-1799-3312 50969 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Spyroulias group University of Patras' . 50969 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50969 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 449 50969 '15N chemical shifts' 147 50969 '1H chemical shifts' 147 50969 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 . . 2022-06-01 2021-06-11 update BMRB 'update entry citation' 50969 1 . . 2021-11-03 2021-06-11 original author 'original release' 50969 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50970 'MERS-CoV macro domain free state' 50969 BMRB 50971 'MERS-CoV macro domain bound to ADPr' 50969 BMRB 50993 'SARS-CoV macro domain in the free state' 50969 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50969 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34686999 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR study of macro domains (MDs) from betacoronavirus: backbone resonance assignments of SARS-CoV and MERS-CoV MDs in the free and the ADPr-bound state ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 9 _Citation.Page_last 16 _Citation.Year 2022 _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 Aikaterini Tsika . C. . . 50969 1 2 Nikolaos Fourkiotis . K. . . 50969 1 3 Periklis Charalampous . . . . 50969 1 4 Angelo Gallo . . . . 50969 1 5 Georgios Spyroulias . A. . . 50969 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ADPr 50969 1 Coronaviruses 50969 1 MERS-CoV 50969 1 'Macro Domains' 50969 1 SARS-CoV 50969 1 'Solution NMR' 50969 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50969 _Assembly.ID 1 _Assembly.Name 'SARS-CoV macro domain with ADPr' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 'SARS-CoV macro domain with ADPr' _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 'SARS MD' 1 $entity_1 . . yes native no no . . . 50969 1 2 Ligand 2 $entity_APR . . no native no no . . . 50969 1 stop_ loop_ _Assembly_interaction.ID _Assembly_interaction.Entity_assembly_ID_1 _Assembly_interaction.Entity_assembly_ID_2 _Assembly_interaction.Mol_interaction_type _Assembly_interaction.Entry_ID _Assembly_interaction.Assembly_ID 1 1 2 'Intermediate exchange' 50969 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Viral Macro Domain De-marylation activity' 50969 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50969 _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 ; MHHHHHHEPVNQFTGYLKLT DNVAIKCVDIVKEAQSANPM VIVNAANIHLKHGGGVAGAL NKATNGAMQKESDDYIKLNG PLTVGGSCLLSGHNLAKKCL HVVGPNLNAGEDIQLLKAAY ENFNSQDILLAPLLSAGIFG AKPLQSLQVCVQTVRTQVYI AVNDKALYEQVVMDYLDNL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'M first residue in the chemical shifts assignment file' _Entity.Polymer_author_seq_details 'HIS-tag included, native sequence start at E8.' _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 179 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Viral Macro domain' 50969 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 . 50969 1 2 . HIS . 50969 1 3 . HIS . 50969 1 4 . HIS . 50969 1 5 . HIS . 50969 1 6 . HIS . 50969 1 7 . HIS . 50969 1 8 . GLU . 50969 1 9 . PRO . 50969 1 10 . VAL . 50969 1 11 . ASN . 50969 1 12 . GLN . 50969 1 13 . PHE . 50969 1 14 . THR . 50969 1 15 . GLY . 50969 1 16 . TYR . 50969 1 17 . LEU . 50969 1 18 . LYS . 50969 1 19 . LEU . 50969 1 20 . THR . 50969 1 21 . ASP . 50969 1 22 . ASN . 50969 1 23 . VAL . 50969 1 24 . ALA . 50969 1 25 . ILE . 50969 1 26 . LYS . 50969 1 27 . CYS . 50969 1 28 . VAL . 50969 1 29 . ASP . 50969 1 30 . ILE . 50969 1 31 . VAL . 50969 1 32 . LYS . 50969 1 33 . GLU . 50969 1 34 . ALA . 50969 1 35 . GLN . 50969 1 36 . SER . 50969 1 37 . ALA . 50969 1 38 . ASN . 50969 1 39 . PRO . 50969 1 40 . MET . 50969 1 41 . VAL . 50969 1 42 . ILE . 50969 1 43 . VAL . 50969 1 44 . ASN . 50969 1 45 . ALA . 50969 1 46 . ALA . 50969 1 47 . ASN . 50969 1 48 . ILE . 50969 1 49 . HIS . 50969 1 50 . LEU . 50969 1 51 . LYS . 50969 1 52 . HIS . 50969 1 53 . GLY . 50969 1 54 . GLY . 50969 1 55 . GLY . 50969 1 56 . VAL . 50969 1 57 . ALA . 50969 1 58 . GLY . 50969 1 59 . ALA . 50969 1 60 . LEU . 50969 1 61 . ASN . 50969 1 62 . LYS . 50969 1 63 . ALA . 50969 1 64 . THR . 50969 1 65 . ASN . 50969 1 66 . GLY . 50969 1 67 . ALA . 50969 1 68 . MET . 50969 1 69 . GLN . 50969 1 70 . LYS . 50969 1 71 . GLU . 50969 1 72 . SER . 50969 1 73 . ASP . 50969 1 74 . ASP . 50969 1 75 . TYR . 50969 1 76 . ILE . 50969 1 77 . LYS . 50969 1 78 . LEU . 50969 1 79 . ASN . 50969 1 80 . GLY . 50969 1 81 . PRO . 50969 1 82 . LEU . 50969 1 83 . THR . 50969 1 84 . VAL . 50969 1 85 . GLY . 50969 1 86 . GLY . 50969 1 87 . SER . 50969 1 88 . CYS . 50969 1 89 . LEU . 50969 1 90 . LEU . 50969 1 91 . SER . 50969 1 92 . GLY . 50969 1 93 . HIS . 50969 1 94 . ASN . 50969 1 95 . LEU . 50969 1 96 . ALA . 50969 1 97 . LYS . 50969 1 98 . LYS . 50969 1 99 . CYS . 50969 1 100 . LEU . 50969 1 101 . HIS . 50969 1 102 . VAL . 50969 1 103 . VAL . 50969 1 104 . GLY . 50969 1 105 . PRO . 50969 1 106 . ASN . 50969 1 107 . LEU . 50969 1 108 . ASN . 50969 1 109 . ALA . 50969 1 110 . GLY . 50969 1 111 . GLU . 50969 1 112 . ASP . 50969 1 113 . ILE . 50969 1 114 . GLN . 50969 1 115 . LEU . 50969 1 116 . LEU . 50969 1 117 . LYS . 50969 1 118 . ALA . 50969 1 119 . ALA . 50969 1 120 . TYR . 50969 1 121 . GLU . 50969 1 122 . ASN . 50969 1 123 . PHE . 50969 1 124 . ASN . 50969 1 125 . SER . 50969 1 126 . GLN . 50969 1 127 . ASP . 50969 1 128 . ILE . 50969 1 129 . LEU . 50969 1 130 . LEU . 50969 1 131 . ALA . 50969 1 132 . PRO . 50969 1 133 . LEU . 50969 1 134 . LEU . 50969 1 135 . SER . 50969 1 136 . ALA . 50969 1 137 . GLY . 50969 1 138 . ILE . 50969 1 139 . PHE . 50969 1 140 . GLY . 50969 1 141 . ALA . 50969 1 142 . LYS . 50969 1 143 . PRO . 50969 1 144 . LEU . 50969 1 145 . GLN . 50969 1 146 . SER . 50969 1 147 . LEU . 50969 1 148 . GLN . 50969 1 149 . VAL . 50969 1 150 . CYS . 50969 1 151 . VAL . 50969 1 152 . GLN . 50969 1 153 . THR . 50969 1 154 . VAL . 50969 1 155 . ARG . 50969 1 156 . THR . 50969 1 157 . GLN . 50969 1 158 . VAL . 50969 1 159 . TYR . 50969 1 160 . ILE . 50969 1 161 . ALA . 50969 1 162 . VAL . 50969 1 163 . ASN . 50969 1 164 . ASP . 50969 1 165 . LYS . 50969 1 166 . ALA . 50969 1 167 . LEU . 50969 1 168 . TYR . 50969 1 169 . GLU . 50969 1 170 . GLN . 50969 1 171 . VAL . 50969 1 172 . VAL . 50969 1 173 . MET . 50969 1 174 . ASP . 50969 1 175 . TYR . 50969 1 176 . LEU . 50969 1 177 . ASP . 50969 1 178 . ASN . 50969 1 179 . LEU . 50969 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 50969 1 . HIS 2 2 50969 1 . HIS 3 3 50969 1 . HIS 4 4 50969 1 . HIS 5 5 50969 1 . HIS 6 6 50969 1 . HIS 7 7 50969 1 . GLU 8 8 50969 1 . PRO 9 9 50969 1 . VAL 10 10 50969 1 . ASN 11 11 50969 1 . GLN 12 12 50969 1 . PHE 13 13 50969 1 . THR 14 14 50969 1 . GLY 15 15 50969 1 . TYR 16 16 50969 1 . LEU 17 17 50969 1 . LYS 18 18 50969 1 . LEU 19 19 50969 1 . THR 20 20 50969 1 . ASP 21 21 50969 1 . ASN 22 22 50969 1 . VAL 23 23 50969 1 . ALA 24 24 50969 1 . ILE 25 25 50969 1 . LYS 26 26 50969 1 . CYS 27 27 50969 1 . VAL 28 28 50969 1 . ASP 29 29 50969 1 . ILE 30 30 50969 1 . VAL 31 31 50969 1 . LYS 32 32 50969 1 . GLU 33 33 50969 1 . ALA 34 34 50969 1 . GLN 35 35 50969 1 . SER 36 36 50969 1 . ALA 37 37 50969 1 . ASN 38 38 50969 1 . PRO 39 39 50969 1 . MET 40 40 50969 1 . VAL 41 41 50969 1 . ILE 42 42 50969 1 . VAL 43 43 50969 1 . ASN 44 44 50969 1 . ALA 45 45 50969 1 . ALA 46 46 50969 1 . ASN 47 47 50969 1 . ILE 48 48 50969 1 . HIS 49 49 50969 1 . LEU 50 50 50969 1 . LYS 51 51 50969 1 . HIS 52 52 50969 1 . GLY 53 53 50969 1 . GLY 54 54 50969 1 . GLY 55 55 50969 1 . VAL 56 56 50969 1 . ALA 57 57 50969 1 . GLY 58 58 50969 1 . ALA 59 59 50969 1 . LEU 60 60 50969 1 . ASN 61 61 50969 1 . LYS 62 62 50969 1 . ALA 63 63 50969 1 . THR 64 64 50969 1 . ASN 65 65 50969 1 . GLY 66 66 50969 1 . ALA 67 67 50969 1 . MET 68 68 50969 1 . GLN 69 69 50969 1 . LYS 70 70 50969 1 . GLU 71 71 50969 1 . SER 72 72 50969 1 . ASP 73 73 50969 1 . ASP 74 74 50969 1 . TYR 75 75 50969 1 . ILE 76 76 50969 1 . LYS 77 77 50969 1 . LEU 78 78 50969 1 . ASN 79 79 50969 1 . GLY 80 80 50969 1 . PRO 81 81 50969 1 . LEU 82 82 50969 1 . THR 83 83 50969 1 . VAL 84 84 50969 1 . GLY 85 85 50969 1 . GLY 86 86 50969 1 . SER 87 87 50969 1 . CYS 88 88 50969 1 . LEU 89 89 50969 1 . LEU 90 90 50969 1 . SER 91 91 50969 1 . GLY 92 92 50969 1 . HIS 93 93 50969 1 . ASN 94 94 50969 1 . LEU 95 95 50969 1 . ALA 96 96 50969 1 . LYS 97 97 50969 1 . LYS 98 98 50969 1 . CYS 99 99 50969 1 . LEU 100 100 50969 1 . HIS 101 101 50969 1 . VAL 102 102 50969 1 . VAL 103 103 50969 1 . GLY 104 104 50969 1 . PRO 105 105 50969 1 . ASN 106 106 50969 1 . LEU 107 107 50969 1 . ASN 108 108 50969 1 . ALA 109 109 50969 1 . GLY 110 110 50969 1 . GLU 111 111 50969 1 . ASP 112 112 50969 1 . ILE 113 113 50969 1 . GLN 114 114 50969 1 . LEU 115 115 50969 1 . LEU 116 116 50969 1 . LYS 117 117 50969 1 . ALA 118 118 50969 1 . ALA 119 119 50969 1 . TYR 120 120 50969 1 . GLU 121 121 50969 1 . ASN 122 122 50969 1 . PHE 123 123 50969 1 . ASN 124 124 50969 1 . SER 125 125 50969 1 . GLN 126 126 50969 1 . ASP 127 127 50969 1 . ILE 128 128 50969 1 . LEU 129 129 50969 1 . LEU 130 130 50969 1 . ALA 131 131 50969 1 . PRO 132 132 50969 1 . LEU 133 133 50969 1 . LEU 134 134 50969 1 . SER 135 135 50969 1 . ALA 136 136 50969 1 . GLY 137 137 50969 1 . ILE 138 138 50969 1 . PHE 139 139 50969 1 . GLY 140 140 50969 1 . ALA 141 141 50969 1 . LYS 142 142 50969 1 . PRO 143 143 50969 1 . LEU 144 144 50969 1 . GLN 145 145 50969 1 . SER 146 146 50969 1 . LEU 147 147 50969 1 . GLN 148 148 50969 1 . VAL 149 149 50969 1 . CYS 150 150 50969 1 . VAL 151 151 50969 1 . GLN 152 152 50969 1 . THR 153 153 50969 1 . VAL 154 154 50969 1 . ARG 155 155 50969 1 . THR 156 156 50969 1 . GLN 157 157 50969 1 . VAL 158 158 50969 1 . TYR 159 159 50969 1 . ILE 160 160 50969 1 . ALA 161 161 50969 1 . VAL 162 162 50969 1 . ASN 163 163 50969 1 . ASP 164 164 50969 1 . LYS 165 165 50969 1 . ALA 166 166 50969 1 . LEU 167 167 50969 1 . TYR 168 168 50969 1 . GLU 169 169 50969 1 . GLN 170 170 50969 1 . VAL 171 171 50969 1 . VAL 172 172 50969 1 . MET 173 173 50969 1 . ASP 174 174 50969 1 . TYR 175 175 50969 1 . LEU 176 176 50969 1 . ASP 177 177 50969 1 . ASN 178 178 50969 1 . LEU 179 179 50969 1 stop_ save_ save_entity_APR _Entity.Sf_category entity _Entity.Sf_framecode entity_APR _Entity.Entry_ID 50969 _Entity.ID 2 _Entity.BMRB_code APR _Entity.Name entity_APR _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID APR _Entity.Nonpolymer_comp_label $chem_comp_APR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 559.316 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50969 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ADENOSINE-5-DIPHOSPHORIBOSE BMRB 50969 2 APR 'Three letter code' 50969 2 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 APR $chem_comp_APR 50969 2 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 50969 _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 . 694009 organism . 'Betacoronavirus HCoV-SARS' SARS . . Viruses . Betacoronavirus HCoV-SARS . . . . . . . . . . . . . 50969 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 50969 _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 . . . plasmid . . 'E. cloni(r) EXPRESS BL21(DE3) (Lucigen)' . . 'vector of the E. coli is pET20b(+)' 50969 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_APR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_APR _Chem_comp.Entry_ID 50969 _Chem_comp.ID APR _Chem_comp.Provenance PDB _Chem_comp.Name ADENOSINE-5-DIPHOSPHORIBOSE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code APR _Chem_comp.PDB_code APR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code APR _Chem_comp.Number_atoms_all 59 _Chem_comp.Number_atoms_nh 36 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C15 H23 N5 O14 P2' _Chem_comp.Formula_weight 559.316 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1G9Q _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1 ; InChI InChI 1.03 50969 APR Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O SMILES_CANONICAL CACTVS 3.341 50969 APR Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O)[CH](O)[CH]4O)[CH](O)[CH]3O SMILES CACTVS 3.341 50969 APR O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O SMILES ACDLabs 10.04 50969 APR SRNWOUGRCWSEMX-KEOHHSTQSA-N InChIKey InChI 1.03 50969 APR c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)O)O)O)O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 50969 APR c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)O)O)O)O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50969 APR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5R)-3,4,5-trihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) ; 'SYSTEMATIC NAME' ACDLabs 10.04 50969 APR ; [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50969 APR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N1 N1 N1 N1 . N . . N 0 . . . 1 Y N . . . . 57.304 . 21.677 . 3.126 . 2.348 -0.932 9.041 1 . 50969 APR C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 58.333 . 20.780 . 2.780 . 1.265 -1.622 8.731 2 . 50969 APR N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 58.815 . 19.783 . 3.523 . 0.592 -1.418 7.618 3 . 50969 APR C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 58.161 . 19.655 . 4.774 . 0.984 -0.493 6.749 4 . 50969 APR C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 57.100 . 20.441 . 5.267 . 2.128 0.271 7.035 5 . 50969 APR C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 56.684 . 21.562 . 4.396 . 2.816 0.012 8.233 6 . 50969 APR N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 55.837 . 22.531 . 4.767 . 3.952 0.730 8.566 7 . 50969 APR N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 56.714 . 19.987 . 6.521 . 2.307 1.124 5.999 8 . 50969 APR C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 57.592 . 19.016 . 6.814 . 1.365 0.943 5.120 9 . 50969 APR N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 58.523 . 18.831 . 5.825 . 0.523 -0.044 5.537 10 . 50969 APR C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 59.925 . 18.013 . 5.799 . -0.656 -0.537 4.822 11 . 50969 APR C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 60.873 . 18.577 . 6.883 . -1.902 0.290 5.207 12 . 50969 APR O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 62.159 . 18.740 . 6.323 . -2.672 -0.385 6.202 13 . 50969 APR C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 60.931 . 17.488 . 8.019 . -2.700 0.400 3.886 14 . 50969 APR O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 62.274 . 17.237 . 8.416 . -3.986 -0.206 4.025 15 . 50969 APR O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 59.714 . 16.695 . 6.161 . -0.502 -0.338 3.400 16 . 50969 APR C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 60.320 . 16.270 . 7.470 . -1.842 -0.377 2.863 17 . 50969 APR C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 59.249 . 15.847 . 8.393 . -1.888 0.307 1.496 18 . 50969 APR O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 58.071 . 15.548 . 7.636 . -1.032 -0.386 0.586 19 . 50969 APR PA PA PA PA . P . . S 0 . . . 1 N N . . . . 56.778 . 15.038 . 8.330 . -1.129 0.384 -0.823 20 . 50969 APR O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 56.709 . 13.669 . 8.178 . -0.686 1.786 -0.651 21 . 50969 APR O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 55.711 . 15.657 . 7.705 . -2.652 0.362 -1.343 22 . 50969 APR O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 56.727 . 15.443 . 9.983 . -0.183 -0.348 -1.901 23 . 50969 APR PB PB PB PB . P . . R 0 . . . 1 N N . . . . 56.585 . 16.854 . 10.752 . -0.328 0.470 -3.280 24 . 50969 APR O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 57.185 . 17.940 . 9.929 . 0.101 1.871 -3.069 25 . 50969 APR O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 57.257 . 16.795 . 12.071 . -1.865 0.447 -3.758 26 . 50969 APR O5D O5D O5D RO5* . O . . N 0 . . . 1 N N . . . . 54.938 . 17.195 . 10.904 . 0.595 -0.210 -4.408 27 . 50969 APR C5D C5D C5D RC5* . C . . N 0 . . . 1 N N . . . . 54.343 . 16.628 . 12.167 . 0.423 0.556 -5.601 28 . 50969 APR O4D O4D O4D RO4* . O . . N 0 . . . 1 N N . . . . 54.107 . 19.129 . 12.819 . 0.853 -1.385 -6.996 29 . 50969 APR O1D O1D O1D RO1* . O . . N 0 . . . 1 N N . . . . 52.862 . 20.438 . 11.386 . 0.208 -2.680 -8.863 30 . 50969 APR C1D C1D C1D RC1* . C . . R 0 . . . 1 N N . . . . 52.834 . 19.759 . 12.610 . 1.030 -1.602 -8.412 31 . 50969 APR O2D O2D O2D RO2* . O . . N 0 . . . 1 N N . . . . 50.542 . 19.075 . 13.137 . 1.185 -0.064 -10.319 32 . 50969 APR C2D C2D C2D RC2* . C . . R 0 . . . 1 N N . . . . 51.779 . 18.629 . 12.553 . 0.574 -0.261 -9.042 33 . 50969 APR O3D O3D O3D RO3* . O . . N 0 . . . 1 N N . . . . 51.951 . 17.595 . 14.816 . 2.341 1.326 -8.446 34 . 50969 APR C3D C3D C3D RC3* . C . . S 0 . . . 1 N N . . . . 52.364 . 17.465 . 13.367 . 1.096 0.775 -8.014 35 . 50969 APR C4D C4D C4D RC4* . C . . R 0 . . . 1 N N . . . . 53.842 . 17.623 . 13.261 . 1.279 -0.041 -6.720 36 . 50969 APR H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 58.826 . 20.870 . 1.797 . 0.918 -2.381 9.417 37 . 50969 APR H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 55.391 . 22.448 . 5.680 . 4.416 0.544 9.397 38 . 50969 APR H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 55.118 . 22.640 . 4.051 . 4.286 1.415 7.966 39 . 50969 APR H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 57.553 . 18.439 . 7.753 . 1.265 1.493 4.196 40 . 50969 APR H'1 H'1 H'1 1H* . H . . N 0 . . . 1 N N . . . . 60.348 . 18.101 . 4.771 . -0.819 -1.592 5.042 41 . 50969 APR H'2 H'2 H'2 2H* . H . . N 0 . . . 1 N N . . . . 60.523 . 19.560 . 7.276 . -1.608 1.279 5.559 42 . 50969 APR HO'2 HO'2 HO'2 2HO* . H . . N 0 . . . 0 N N . . . . 62.741 . 19.086 . 6.988 . -3.464 0.149 6.354 43 . 50969 APR H'3 H'3 H'3 3H* . H . . N 0 . . . 1 N N . . . . 60.384 . 17.837 . 8.926 . -2.801 1.443 3.585 44 . 50969 APR HO'3 HO'3 HO'3 3HO* . H . . N 0 . . . 0 N N . . . . 62.309 . 16.580 . 9.101 . -4.474 0.319 4.673 45 . 50969 APR H'4 H'4 H'4 4H* . H . . N 0 . . . 1 N N . . . . 61.043 . 15.432 . 7.339 . -2.189 -1.407 2.782 46 . 50969 APR H5'1 H5'1 H5'1 1H5* . H . . N 0 . . . 0 N N . . . . 59.561 . 14.998 . 9.044 . -2.910 0.293 1.116 47 . 50969 APR H5'2 H5'2 H5'2 2H5* . H . . N 0 . . . 0 N N . . . . 59.058 . 16.598 . 9.194 . -1.552 1.340 1.595 48 . 50969 APR HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 54.920 . 15.345 . 8.129 . -2.901 -0.566 -1.442 49 . 50969 APR HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 57.173 . 17.625 . 12.523 . -2.105 -0.480 -3.884 50 . 50969 APR H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 N N . . . . 53.512 . 15.935 . 11.898 . -0.625 0.539 -5.897 51 . 50969 APR H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 N N . . . . 55.071 . 15.919 . 12.626 . 0.732 1.586 -5.418 52 . 50969 APR HOR1 HOR1 HOR1 1HOR . H . . N 0 . . . 0 N N . . . . 52.019 . 20.854 . 11.247 . 0.495 -3.469 -8.385 53 . 50969 APR HR'1 HR'1 HR'1 1HR* . H . . N 0 . . . 0 N N . . . . 52.595 . 20.484 . 13.422 . 2.078 -1.797 -8.642 54 . 50969 APR HOR2 HOR2 HOR2 2HOR . H . . N 0 . . . 0 N N . . . . 49.894 . 18.381 . 13.102 . 0.892 -0.792 -10.884 55 . 50969 APR HR'2 HR'2 HR'2 2HR* . H . . N 0 . . . 0 N N . . . . 51.559 . 18.323 . 11.503 . -0.512 -0.219 -9.122 56 . 50969 APR HOR3 HOR3 HOR3 3HOR . H . . N 0 . . . 0 N N . . . . 52.312 . 16.875 . 15.319 . 2.172 1.772 -9.288 57 . 50969 APR HR'3 HR'3 HR'3 3HR* . H . . N 0 . . . 0 N N . . . . 52.011 . 16.474 . 12.994 . 0.361 1.567 -7.864 58 . 50969 APR HR'4 HR'4 HR'4 4HR* . H . . N 0 . . . 0 N N . . . . 54.373 . 17.409 . 14.217 . 2.329 -0.038 -6.425 59 . 50969 APR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 Y N 1 . 50969 APR 2 . DOUB N1 C6 Y N 2 . 50969 APR 3 . DOUB C2 N3 Y N 3 . 50969 APR 4 . SING C2 H2 N N 4 . 50969 APR 5 . SING N3 C4 Y N 5 . 50969 APR 6 . DOUB C4 C5 Y N 6 . 50969 APR 7 . SING C4 N9 Y N 7 . 50969 APR 8 . SING C5 C6 Y N 8 . 50969 APR 9 . SING C5 N7 Y N 9 . 50969 APR 10 . SING C6 N6 N N 10 . 50969 APR 11 . SING N6 H61 N N 11 . 50969 APR 12 . SING N6 H62 N N 12 . 50969 APR 13 . DOUB N7 C8 Y N 13 . 50969 APR 14 . SING C8 N9 Y N 14 . 50969 APR 15 . SING C8 H8 N N 15 . 50969 APR 16 . SING N9 C1' N N 16 . 50969 APR 17 . SING C1' C2' N N 17 . 50969 APR 18 . SING C1' O4' N N 18 . 50969 APR 19 . SING C1' H'1 N N 19 . 50969 APR 20 . SING C2' O2' N N 20 . 50969 APR 21 . SING C2' C3' N N 21 . 50969 APR 22 . SING C2' H'2 N N 22 . 50969 APR 23 . SING O2' HO'2 N N 23 . 50969 APR 24 . SING C3' O3' N N 24 . 50969 APR 25 . SING C3' C4' N N 25 . 50969 APR 26 . SING C3' H'3 N N 26 . 50969 APR 27 . SING O3' HO'3 N N 27 . 50969 APR 28 . SING O4' C4' N N 28 . 50969 APR 29 . SING C4' C5' N N 29 . 50969 APR 30 . SING C4' H'4 N N 30 . 50969 APR 31 . SING C5' O5' N N 31 . 50969 APR 32 . SING C5' H5'1 N N 32 . 50969 APR 33 . SING C5' H5'2 N N 33 . 50969 APR 34 . SING O5' PA N N 34 . 50969 APR 35 . DOUB PA O1A N N 35 . 50969 APR 36 . SING PA O2A N N 36 . 50969 APR 37 . SING PA O3A N N 37 . 50969 APR 38 . SING O2A HOA2 N N 38 . 50969 APR 39 . SING O3A PB N N 39 . 50969 APR 40 . DOUB PB O1B N N 40 . 50969 APR 41 . SING PB O2B N N 41 . 50969 APR 42 . SING PB O5D N N 42 . 50969 APR 43 . SING O2B HOB2 N N 43 . 50969 APR 44 . SING O5D C5D N N 44 . 50969 APR 45 . SING C5D C4D N N 45 . 50969 APR 46 . SING C5D H5R1 N N 46 . 50969 APR 47 . SING C5D H5R2 N N 47 . 50969 APR 48 . SING O4D C1D N N 48 . 50969 APR 49 . SING O4D C4D N N 49 . 50969 APR 50 . SING O1D C1D N N 50 . 50969 APR 51 . SING O1D HOR1 N N 51 . 50969 APR 52 . SING C1D C2D N N 52 . 50969 APR 53 . SING C1D HR'1 N N 53 . 50969 APR 54 . SING O2D C2D N N 54 . 50969 APR 55 . SING O2D HOR2 N N 55 . 50969 APR 56 . SING C2D C3D N N 56 . 50969 APR 57 . SING C2D HR'2 N N 57 . 50969 APR 58 . SING O3D C3D N N 58 . 50969 APR 59 . SING O3D HOR3 N N 59 . 50969 APR 60 . SING C3D C4D N N 60 . 50969 APR 61 . SING C3D HR'3 N N 61 . 50969 APR 62 . SING C4D HR'4 N N 62 . 50969 APR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50969 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SARS-CoV MD ADPr' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50969 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50969 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50969 1 4 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 50969 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50969 1 6 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 50969 1 7 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50969 1 8 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 50969 1 9 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 50969 1 10 ADPr 'natural abundance' . . . . . . 3 . . mM . . . . 50969 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 50969 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'condition 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 'ionic strength' 30 . mM 50969 1 pH 7 . pH 50969 1 pressure 1 . atm 50969 1 temperature 298 . K 50969 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50969 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50969 1 processing . 50969 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50969 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50969 2 'peak picking' . 50969 2 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 50969 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 700 AVANCE III HD' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50969 _Experiment_list.ID 1 _Experiment_list.Details . 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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 7 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 8 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50969 1 stop_ 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 50969 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'reference 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.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 . . . . . 50969 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50969 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50969 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 50969 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned Chemical Shifts 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 $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 3 '3D HNCO' . . . 50969 1 4 '3D HN(CA)CO' . . . 50969 1 7 '3D CBCACONH' . . . 50969 1 8 '3D CBCANH' . . . 50969 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 . . 50969 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 7 7 HIS C C 13 174.662 0.3 . 1 . . . . . 7 HIS C . 50969 1 2 . 1 . 1 7 7 HIS CA C 13 55.833 0.3 . 1 . . . . . 7 HIS CA . 50969 1 3 . 1 . 1 7 7 HIS CB C 13 30.434 0.3 . 1 . . . . . 7 HIS CB . 50969 1 4 . 1 . 1 8 8 GLU H H 1 8.252 0.020 . 1 . . . . . 8 GLU H . 50969 1 5 . 1 . 1 8 8 GLU C C 13 174.237 0.3 . 1 . . . . . 8 GLU C . 50969 1 6 . 1 . 1 8 8 GLU CA C 13 54.393 0.3 . 1 . . . . . 8 GLU CA . 50969 1 7 . 1 . 1 8 8 GLU CB C 13 29.633 0.3 . 1 . . . . . 8 GLU CB . 50969 1 8 . 1 . 1 8 8 GLU N N 15 123.657 0.3 . 1 . . . . . 8 GLU N . 50969 1 9 . 1 . 1 9 9 PRO C C 13 176.434 0.3 . 1 . . . . . 9 PRO C . 50969 1 10 . 1 . 1 9 9 PRO CA C 13 63.079 0.3 . 1 . . . . . 9 PRO CA . 50969 1 11 . 1 . 1 9 9 PRO CB C 13 31.559 0.3 . 1 . . . . . 9 PRO CB . 50969 1 12 . 1 . 1 10 10 VAL H H 1 8.053 0.020 . 1 . . . . . 10 VAL H . 50969 1 13 . 1 . 1 10 10 VAL C C 13 176.243 0.3 . 1 . . . . . 10 VAL C . 50969 1 14 . 1 . 1 10 10 VAL CA C 13 59.381 0.3 . 1 . . . . . 10 VAL CA . 50969 1 15 . 1 . 1 10 10 VAL CB C 13 35.280 0.3 . 1 . . . . . 10 VAL CB . 50969 1 16 . 1 . 1 10 10 VAL N N 15 116.370 0.3 . 1 . . . . . 10 VAL N . 50969 1 17 . 1 . 1 11 11 ASN H H 1 8.196 0.020 . 1 . . . . . 11 ASN H . 50969 1 18 . 1 . 1 11 11 ASN C C 13 174.670 0.3 . 1 . . . . . 11 ASN C . 50969 1 19 . 1 . 1 11 11 ASN CA C 13 53.413 0.3 . 1 . . . . . 11 ASN CA . 50969 1 20 . 1 . 1 11 11 ASN CB C 13 36.277 0.3 . 1 . . . . . 11 ASN CB . 50969 1 21 . 1 . 1 11 11 ASN N N 15 118.911 0.3 . 1 . . . . . 11 ASN N . 50969 1 22 . 1 . 1 12 12 GLN H H 1 8.997 0.020 . 1 . . . . . 12 GLN H . 50969 1 23 . 1 . 1 12 12 GLN C C 13 174.639 0.3 . 1 . . . . . 12 GLN C . 50969 1 24 . 1 . 1 12 12 GLN CA C 13 53.521 0.3 . 1 . . . . . 12 GLN CA . 50969 1 25 . 1 . 1 12 12 GLN CB C 13 27.488 0.3 . 1 . . . . . 12 GLN CB . 50969 1 26 . 1 . 1 12 12 GLN N N 15 120.738 0.3 . 1 . . . . . 12 GLN N . 50969 1 27 . 1 . 1 13 13 PHE H H 1 7.341 0.020 . 1 . . . . . 13 PHE H . 50969 1 28 . 1 . 1 13 13 PHE C C 13 175.965 0.3 . 1 . . . . . 13 PHE C . 50969 1 29 . 1 . 1 13 13 PHE CA C 13 57.552 0.3 . 1 . . . . . 13 PHE CA . 50969 1 30 . 1 . 1 13 13 PHE CB C 13 39.408 0.3 . 1 . . . . . 13 PHE CB . 50969 1 31 . 1 . 1 13 13 PHE N N 15 122.925 0.3 . 1 . . . . . 13 PHE N . 50969 1 32 . 1 . 1 14 14 THR H H 1 9.829 0.020 . 1 . . . . . 14 THR H . 50969 1 33 . 1 . 1 14 14 THR C C 13 173.392 0.3 . 1 . . . . . 14 THR C . 50969 1 34 . 1 . 1 14 14 THR CA C 13 60.735 0.3 . 1 . . . . . 14 THR CA . 50969 1 35 . 1 . 1 14 14 THR CB C 13 71.431 0.3 . 1 . . . . . 14 THR CB . 50969 1 36 . 1 . 1 14 14 THR N N 15 119.975 0.3 . 1 . . . . . 14 THR N . 50969 1 37 . 1 . 1 15 15 GLY H H 1 8.793 0.020 . 1 . . . . . 15 GLY H . 50969 1 38 . 1 . 1 15 15 GLY C C 13 175.344 0.3 . 1 . . . . . 15 GLY C . 50969 1 39 . 1 . 1 15 15 GLY CA C 13 45.956 0.3 . 1 . . . . . 15 GLY CA . 50969 1 40 . 1 . 1 15 15 GLY N N 15 110.794 0.3 . 1 . . . . . 15 GLY N . 50969 1 41 . 1 . 1 16 16 TYR H H 1 8.375 0.020 . 1 . . . . . 16 TYR H . 50969 1 42 . 1 . 1 16 16 TYR C C 13 175.514 0.3 . 1 . . . . . 16 TYR C . 50969 1 43 . 1 . 1 16 16 TYR CA C 13 58.953 0.3 . 1 . . . . . 16 TYR CA . 50969 1 44 . 1 . 1 16 16 TYR CB C 13 40.385 0.3 . 1 . . . . . 16 TYR CB . 50969 1 45 . 1 . 1 16 16 TYR N N 15 118.107 0.3 . 1 . . . . . 16 TYR N . 50969 1 46 . 1 . 1 17 17 LEU H H 1 9.391 0.020 . 1 . . . . . 17 LEU H . 50969 1 47 . 1 . 1 17 17 LEU C C 13 175.641 0.3 . 1 . . . . . 17 LEU C . 50969 1 48 . 1 . 1 17 17 LEU CA C 13 53.874 0.3 . 1 . . . . . 17 LEU CA . 50969 1 49 . 1 . 1 17 17 LEU CB C 13 43.328 0.3 . 1 . . . . . 17 LEU CB . 50969 1 50 . 1 . 1 17 17 LEU N N 15 124.894 0.3 . 1 . . . . . 17 LEU N . 50969 1 51 . 1 . 1 18 18 LYS H H 1 8.924 0.020 . 1 . . . . . 18 LYS H . 50969 1 52 . 1 . 1 18 18 LYS C C 13 175.704 0.3 . 1 . . . . . 18 LYS C . 50969 1 53 . 1 . 1 18 18 LYS CA C 13 57.581 0.3 . 1 . . . . . 18 LYS CA . 50969 1 54 . 1 . 1 18 18 LYS CB C 13 31.741 0.3 . 1 . . . . . 18 LYS CB . 50969 1 55 . 1 . 1 18 18 LYS N N 15 128.685 0.3 . 1 . . . . . 18 LYS N . 50969 1 56 . 1 . 1 19 19 LEU H H 1 8.688 0.020 . 1 . . . . . 19 LEU H . 50969 1 57 . 1 . 1 19 19 LEU C C 13 175.611 0.3 . 1 . . . . . 19 LEU C . 50969 1 58 . 1 . 1 19 19 LEU CA C 13 56.165 0.3 . 1 . . . . . 19 LEU CA . 50969 1 59 . 1 . 1 19 19 LEU CB C 13 42.522 0.3 . 1 . . . . . 19 LEU CB . 50969 1 60 . 1 . 1 19 19 LEU N N 15 126.827 0.3 . 1 . . . . . 19 LEU N . 50969 1 61 . 1 . 1 20 20 THR H H 1 8.246 0.020 . 1 . . . . . 20 THR H . 50969 1 62 . 1 . 1 20 20 THR C C 13 174.091 0.3 . 1 . . . . . 20 THR C . 50969 1 63 . 1 . 1 20 20 THR CA C 13 58.761 0.3 . 1 . . . . . 20 THR CA . 50969 1 64 . 1 . 1 20 20 THR CB C 13 72.562 0.3 . 1 . . . . . 20 THR CB . 50969 1 65 . 1 . 1 20 20 THR N N 15 109.856 0.3 . 1 . . . . . 20 THR N . 50969 1 66 . 1 . 1 21 21 ASP H H 1 8.653 0.020 . 1 . . . . . 21 ASP H . 50969 1 67 . 1 . 1 21 21 ASP C C 13 176.141 0.3 . 1 . . . . . 21 ASP C . 50969 1 68 . 1 . 1 21 21 ASP CA C 13 57.305 0.3 . 1 . . . . . 21 ASP CA . 50969 1 69 . 1 . 1 21 21 ASP CB C 13 40.633 0.3 . 1 . . . . . 21 ASP CB . 50969 1 70 . 1 . 1 21 21 ASP N N 15 115.869 0.3 . 1 . . . . . 21 ASP N . 50969 1 71 . 1 . 1 22 22 ASN H H 1 7.980 0.020 . 1 . . . . . 22 ASN H . 50969 1 72 . 1 . 1 22 22 ASN C C 13 171.862 0.3 . 1 . . . . . 22 ASN C . 50969 1 73 . 1 . 1 22 22 ASN CA C 13 53.290 0.3 . 1 . . . . . 22 ASN CA . 50969 1 74 . 1 . 1 22 22 ASN CB C 13 40.140 0.3 . 1 . . . . . 22 ASN CB . 50969 1 75 . 1 . 1 22 22 ASN N N 15 111.552 0.3 . 1 . . . . . 22 ASN N . 50969 1 76 . 1 . 1 23 23 VAL H H 1 7.043 0.020 . 1 . . . . . 23 VAL H . 50969 1 77 . 1 . 1 23 23 VAL C C 13 170.415 0.3 . 1 . . . . . 23 VAL C . 50969 1 78 . 1 . 1 23 23 VAL CA C 13 61.767 0.3 . 1 . . . . . 23 VAL CA . 50969 1 79 . 1 . 1 23 23 VAL CB C 13 32.947 0.3 . 1 . . . . . 23 VAL CB . 50969 1 80 . 1 . 1 23 23 VAL N N 15 119.502 0.3 . 1 . . . . . 23 VAL N . 50969 1 81 . 1 . 1 24 24 ALA H H 1 8.209 0.020 . 1 . . . . . 24 ALA H . 50969 1 82 . 1 . 1 24 24 ALA C C 13 174.732 0.3 . 1 . . . . . 24 ALA C . 50969 1 83 . 1 . 1 24 24 ALA CA C 13 50.006 0.3 . 1 . . . . . 24 ALA CA . 50969 1 84 . 1 . 1 24 24 ALA CB C 13 22.910 0.3 . 1 . . . . . 24 ALA CB . 50969 1 85 . 1 . 1 24 24 ALA N N 15 131.221 0.3 . 1 . . . . . 24 ALA N . 50969 1 86 . 1 . 1 25 25 ILE H H 1 9.481 0.020 . 1 . . . . . 25 ILE H . 50969 1 87 . 1 . 1 25 25 ILE C C 13 174.604 0.3 . 1 . . . . . 25 ILE C . 50969 1 88 . 1 . 1 25 25 ILE CA C 13 60.031 0.3 . 1 . . . . . 25 ILE CA . 50969 1 89 . 1 . 1 25 25 ILE CB C 13 45.132 0.3 . 1 . . . . . 25 ILE CB . 50969 1 90 . 1 . 1 25 25 ILE N N 15 120.732 0.3 . 1 . . . . . 25 ILE N . 50969 1 91 . 1 . 1 26 26 LYS H H 1 9.124 0.020 . 1 . . . . . 26 LYS H . 50969 1 92 . 1 . 1 26 26 LYS C C 13 172.637 0.3 . 1 . . . . . 26 LYS C . 50969 1 93 . 1 . 1 26 26 LYS CA C 13 56.333 0.3 . 1 . . . . . 26 LYS CA . 50969 1 94 . 1 . 1 26 26 LYS CB C 13 39.198 0.3 . 1 . . . . . 26 LYS CB . 50969 1 95 . 1 . 1 26 26 LYS N N 15 128.983 0.3 . 1 . . . . . 26 LYS N . 50969 1 96 . 1 . 1 27 27 CYS H H 1 8.112 0.020 . 1 . . . . . 27 CYS H . 50969 1 97 . 1 . 1 27 27 CYS C C 13 173.141 0.3 . 1 . . . . . 27 CYS C . 50969 1 98 . 1 . 1 27 27 CYS CA C 13 56.074 0.3 . 1 . . . . . 27 CYS CA . 50969 1 99 . 1 . 1 27 27 CYS CB C 13 24.136 0.3 . 1 . . . . . 27 CYS CB . 50969 1 100 . 1 . 1 27 27 CYS N N 15 126.166 0.3 . 1 . . . . . 27 CYS N . 50969 1 101 . 1 . 1 28 28 VAL H H 1 8.011 0.020 . 1 . . . . . 28 VAL H . 50969 1 102 . 1 . 1 28 28 VAL C C 13 170.973 0.3 . 1 . . . . . 28 VAL C . 50969 1 103 . 1 . 1 28 28 VAL CA C 13 60.566 0.3 . 1 . . . . . 28 VAL CA . 50969 1 104 . 1 . 1 28 28 VAL CB C 13 33.440 0.3 . 1 . . . . . 28 VAL CB . 50969 1 105 . 1 . 1 28 28 VAL N N 15 130.070 0.3 . 1 . . . . . 28 VAL N . 50969 1 106 . 1 . 1 29 29 ASP H H 1 7.918 0.020 . 1 . . . . . 29 ASP H . 50969 1 107 . 1 . 1 29 29 ASP C C 13 177.491 0.3 . 1 . . . . . 29 ASP C . 50969 1 108 . 1 . 1 29 29 ASP CA C 13 54.015 0.3 . 1 . . . . . 29 ASP CA . 50969 1 109 . 1 . 1 29 29 ASP CB C 13 43.067 0.3 . 1 . . . . . 29 ASP CB . 50969 1 110 . 1 . 1 29 29 ASP N N 15 124.187 0.3 . 1 . . . . . 29 ASP N . 50969 1 111 . 1 . 1 30 30 ILE H H 1 10.759 0.020 . 1 . . . . . 30 ILE H . 50969 1 112 . 1 . 1 30 30 ILE C C 13 174.810 0.3 . 1 . . . . . 30 ILE C . 50969 1 113 . 1 . 1 30 30 ILE CA C 13 66.331 0.3 . 1 . . . . . 30 ILE CA . 50969 1 114 . 1 . 1 30 30 ILE CB C 13 38.210 0.3 . 1 . . . . . 30 ILE CB . 50969 1 115 . 1 . 1 30 30 ILE N N 15 131.218 0.3 . 1 . . . . . 30 ILE N . 50969 1 116 . 1 . 1 31 31 VAL H H 1 7.973 0.020 . 1 . . . . . 31 VAL H . 50969 1 117 . 1 . 1 31 31 VAL C C 13 177.741 0.3 . 1 . . . . . 31 VAL C . 50969 1 118 . 1 . 1 31 31 VAL CA C 13 67.121 0.3 . 1 . . . . . 31 VAL CA . 50969 1 119 . 1 . 1 31 31 VAL CB C 13 30.901 0.3 . 1 . . . . . 31 VAL CB . 50969 1 120 . 1 . 1 31 31 VAL N N 15 122.349 0.3 . 1 . . . . . 31 VAL N . 50969 1 121 . 1 . 1 32 32 LYS H H 1 7.416 0.020 . 1 . . . . . 32 LYS H . 50969 1 122 . 1 . 1 32 32 LYS C C 13 180.049 0.3 . 1 . . . . . 32 LYS C . 50969 1 123 . 1 . 1 32 32 LYS CA C 13 58.633 0.3 . 1 . . . . . 32 LYS CA . 50969 1 124 . 1 . 1 32 32 LYS CB C 13 31.902 0.3 . 1 . . . . . 32 LYS CB . 50969 1 125 . 1 . 1 32 32 LYS N N 15 120.074 0.3 . 1 . . . . . 32 LYS N . 50969 1 126 . 1 . 1 33 33 GLU H H 1 8.702 0.020 . 1 . . . . . 33 GLU H . 50969 1 127 . 1 . 1 33 33 GLU C C 13 178.292 0.3 . 1 . . . . . 33 GLU C . 50969 1 128 . 1 . 1 33 33 GLU CA C 13 57.672 0.3 . 1 . . . . . 33 GLU CA . 50969 1 129 . 1 . 1 33 33 GLU CB C 13 28.010 0.3 . 1 . . . . . 33 GLU CB . 50969 1 130 . 1 . 1 33 33 GLU N N 15 120.069 0.3 . 1 . . . . . 33 GLU N . 50969 1 131 . 1 . 1 34 34 ALA H H 1 8.442 0.020 . 1 . . . . . 34 ALA H . 50969 1 132 . 1 . 1 34 34 ALA C C 13 179.874 0.3 . 1 . . . . . 34 ALA C . 50969 1 133 . 1 . 1 34 34 ALA CA C 13 55.472 0.3 . 1 . . . . . 34 ALA CA . 50969 1 134 . 1 . 1 34 34 ALA CB C 13 17.718 0.3 . 1 . . . . . 34 ALA CB . 50969 1 135 . 1 . 1 34 34 ALA N N 15 123.414 0.3 . 1 . . . . . 34 ALA N . 50969 1 136 . 1 . 1 35 35 GLN H H 1 7.892 0.020 . 1 . . . . . 35 GLN H . 50969 1 137 . 1 . 1 35 35 GLN C C 13 177.623 0.3 . 1 . . . . . 35 GLN C . 50969 1 138 . 1 . 1 35 35 GLN CA C 13 58.522 0.3 . 1 . . . . . 35 GLN CA . 50969 1 139 . 1 . 1 35 35 GLN CB C 13 28.150 0.3 . 1 . . . . . 35 GLN CB . 50969 1 140 . 1 . 1 35 35 GLN N N 15 114.540 0.3 . 1 . . . . . 35 GLN N . 50969 1 141 . 1 . 1 36 36 SER H H 1 7.728 0.020 . 1 . . . . . 36 SER H . 50969 1 142 . 1 . 1 36 36 SER C C 13 175.237 0.3 . 1 . . . . . 36 SER C . 50969 1 143 . 1 . 1 36 36 SER CA C 13 60.189 0.3 . 1 . . . . . 36 SER CA . 50969 1 144 . 1 . 1 36 36 SER CB C 13 64.101 0.3 . 1 . . . . . 36 SER CB . 50969 1 145 . 1 . 1 36 36 SER N N 15 113.395 0.3 . 1 . . . . . 36 SER N . 50969 1 146 . 1 . 1 37 37 ALA H H 1 8.889 0.020 . 1 . . . . . 37 ALA H . 50969 1 147 . 1 . 1 37 37 ALA C C 13 177.698 0.3 . 1 . . . . . 37 ALA C . 50969 1 148 . 1 . 1 37 37 ALA CA C 13 52.731 0.3 . 1 . . . . . 37 ALA CA . 50969 1 149 . 1 . 1 37 37 ALA CB C 13 20.272 0.3 . 1 . . . . . 37 ALA CB . 50969 1 150 . 1 . 1 37 37 ALA N N 15 121.622 0.3 . 1 . . . . . 37 ALA N . 50969 1 151 . 1 . 1 38 38 ASN H H 1 7.979 0.020 . 1 . . . . . 38 ASN H . 50969 1 152 . 1 . 1 38 38 ASN C C 13 172.241 0.3 . 1 . . . . . 38 ASN C . 50969 1 153 . 1 . 1 38 38 ASN CA C 13 53.023 0.3 . 1 . . . . . 38 ASN CA . 50969 1 154 . 1 . 1 38 38 ASN CB C 13 37.132 0.3 . 1 . . . . . 38 ASN CB . 50969 1 155 . 1 . 1 38 38 ASN N N 15 112.511 0.3 . 1 . . . . . 38 ASN N . 50969 1 156 . 1 . 1 39 39 PRO C C 13 177.529 0.3 . 1 . . . . . 39 PRO C . 50969 1 157 . 1 . 1 39 39 PRO CA C 13 62.196 0.3 . 1 . . . . . 39 PRO CA . 50969 1 158 . 1 . 1 39 39 PRO CB C 13 32.221 0.3 . 1 . . . . . 39 PRO CB . 50969 1 159 . 1 . 1 40 40 MET H H 1 8.071 0.020 . 1 . . . . . 40 MET H . 50969 1 160 . 1 . 1 40 40 MET C C 13 177.423 0.3 . 1 . . . . . 40 MET C . 50969 1 161 . 1 . 1 40 40 MET CA C 13 57.843 0.3 . 1 . . . . . 40 MET CA . 50969 1 162 . 1 . 1 40 40 MET CB C 13 32.444 0.3 . 1 . . . . . 40 MET CB . 50969 1 163 . 1 . 1 40 40 MET N N 15 120.258 0.3 . 1 . . . . . 40 MET N . 50969 1 164 . 1 . 1 41 41 VAL H H 1 8.880 0.020 . 1 . . . . . 41 VAL H . 50969 1 165 . 1 . 1 41 41 VAL C C 13 173.463 0.3 . 1 . . . . . 41 VAL C . 50969 1 166 . 1 . 1 41 41 VAL CA C 13 61.252 0.3 . 1 . . . . . 41 VAL CA . 50969 1 167 . 1 . 1 41 41 VAL CB C 13 35.489 0.3 . 1 . . . . . 41 VAL CB . 50969 1 168 . 1 . 1 41 41 VAL N N 15 118.124 0.3 . 1 . . . . . 41 VAL N . 50969 1 169 . 1 . 1 42 42 ILE H H 1 7.981 0.020 . 1 . . . . . 42 ILE H . 50969 1 170 . 1 . 1 42 42 ILE C C 13 172.607 0.3 . 1 . . . . . 42 ILE C . 50969 1 171 . 1 . 1 42 42 ILE CA C 13 57.222 0.3 . 1 . . . . . 42 ILE CA . 50969 1 172 . 1 . 1 42 42 ILE CB C 13 43.320 0.3 . 1 . . . . . 42 ILE CB . 50969 1 173 . 1 . 1 42 42 ILE N N 15 124.827 0.3 . 1 . . . . . 42 ILE N . 50969 1 174 . 1 . 1 43 43 VAL H H 1 8.582 0.020 . 1 . . . . . 43 VAL H . 50969 1 175 . 1 . 1 43 43 VAL C C 13 173.203 0.3 . 1 . . . . . 43 VAL C . 50969 1 176 . 1 . 1 43 43 VAL CA C 13 60.244 0.3 . 1 . . . . . 43 VAL CA . 50969 1 177 . 1 . 1 43 43 VAL CB C 13 33.353 0.3 . 1 . . . . . 43 VAL CB . 50969 1 178 . 1 . 1 43 43 VAL N N 15 127.328 0.3 . 1 . . . . . 43 VAL N . 50969 1 179 . 1 . 1 44 44 ASN H H 1 7.889 0.020 . 1 . . . . . 44 ASN H . 50969 1 180 . 1 . 1 44 44 ASN C C 13 175.238 0.3 . 1 . . . . . 44 ASN C . 50969 1 181 . 1 . 1 44 44 ASN CA C 13 49.667 0.3 . 1 . . . . . 44 ASN CA . 50969 1 182 . 1 . 1 44 44 ASN CB C 13 41.833 0.3 . 1 . . . . . 44 ASN CB . 50969 1 183 . 1 . 1 44 44 ASN N N 15 118.781 0.3 . 1 . . . . . 44 ASN N . 50969 1 184 . 1 . 1 45 45 ALA H H 1 6.090 0.020 . 1 . . . . . 45 ALA H . 50969 1 185 . 1 . 1 45 45 ALA C C 13 174.347 0.3 . 1 . . . . . 45 ALA C . 50969 1 186 . 1 . 1 45 45 ALA CA C 13 50.212 0.3 . 1 . . . . . 45 ALA CA . 50969 1 187 . 1 . 1 45 45 ALA CB C 13 17.729 0.3 . 1 . . . . . 45 ALA CB . 50969 1 188 . 1 . 1 45 45 ALA N N 15 131.259 0.3 . 1 . . . . . 45 ALA N . 50969 1 189 . 1 . 1 63 63 ALA H H 1 7.812 0.020 . 1 . . . . . 63 ALA H . 50969 1 190 . 1 . 1 63 63 ALA C C 13 178.792 0.3 . 1 . . . . . 63 ALA C . 50969 1 191 . 1 . 1 63 63 ALA CA C 13 54.774 0.3 . 1 . . . . . 63 ALA CA . 50969 1 192 . 1 . 1 63 63 ALA CB C 13 19.121 0.3 . 1 . . . . . 63 ALA CB . 50969 1 193 . 1 . 1 63 63 ALA N N 15 123.001 0.3 . 1 . . . . . 63 ALA N . 50969 1 194 . 1 . 1 64 64 THR H H 1 7.630 0.020 . 1 . . . . . 64 THR H . 50969 1 195 . 1 . 1 64 64 THR C C 13 178.880 0.3 . 1 . . . . . 64 THR C . 50969 1 196 . 1 . 1 64 64 THR CA C 13 61.238 0.3 . 1 . . . . . 64 THR CA . 50969 1 197 . 1 . 1 64 64 THR CB C 13 71.347 0.3 . 1 . . . . . 64 THR CB . 50969 1 198 . 1 . 1 64 64 THR N N 15 106.786 0.3 . 1 . . . . . 64 THR N . 50969 1 199 . 1 . 1 65 65 ASN H H 1 8.578 0.020 . 1 . . . . . 65 ASN H . 50969 1 200 . 1 . 1 65 65 ASN C C 13 175.787 0.3 . 1 . . . . . 65 ASN C . 50969 1 201 . 1 . 1 65 65 ASN CA C 13 54.092 0.3 . 1 . . . . . 65 ASN CA . 50969 1 202 . 1 . 1 65 65 ASN CB C 13 37.254 0.3 . 1 . . . . . 65 ASN CB . 50969 1 203 . 1 . 1 65 65 ASN N N 15 121.587 0.3 . 1 . . . . . 65 ASN N . 50969 1 204 . 1 . 1 66 66 GLY H H 1 7.641 0.020 . 1 . . . . . 66 GLY H . 50969 1 205 . 1 . 1 66 66 GLY C C 13 175.089 0.3 . 1 . . . . . 66 GLY C . 50969 1 206 . 1 . 1 66 66 GLY CA C 13 45.243 0.3 . 1 . . . . . 66 GLY CA . 50969 1 207 . 1 . 1 66 66 GLY N N 15 102.804 0.3 . 1 . . . . . 66 GLY N . 50969 1 208 . 1 . 1 67 67 ALA H H 1 7.728 0.020 . 1 . . . . . 67 ALA H . 50969 1 209 . 1 . 1 67 67 ALA C C 13 180.549 0.3 . 1 . . . . . 67 ALA C . 50969 1 210 . 1 . 1 67 67 ALA CA C 13 54.812 0.3 . 1 . . . . . 67 ALA CA . 50969 1 211 . 1 . 1 67 67 ALA CB C 13 18.525 0.3 . 1 . . . . . 67 ALA CB . 50969 1 212 . 1 . 1 67 67 ALA N N 15 126.227 0.3 . 1 . . . . . 67 ALA N . 50969 1 213 . 1 . 1 68 68 MET H H 1 8.268 0.020 . 1 . . . . . 68 MET H . 50969 1 214 . 1 . 1 68 68 MET C C 13 179.513 0.3 . 1 . . . . . 68 MET C . 50969 1 215 . 1 . 1 68 68 MET CA C 13 59.576 0.3 . 1 . . . . . 68 MET CA . 50969 1 216 . 1 . 1 68 68 MET CB C 13 33.780 0.3 . 1 . . . . . 68 MET CB . 50969 1 217 . 1 . 1 68 68 MET N N 15 117.069 0.3 . 1 . . . . . 68 MET N . 50969 1 218 . 1 . 1 69 69 GLN H H 1 8.315 0.020 . 1 . . . . . 69 GLN H . 50969 1 219 . 1 . 1 69 69 GLN C C 13 176.808 0.3 . 1 . . . . . 69 GLN C . 50969 1 220 . 1 . 1 69 69 GLN CA C 13 57.948 0.3 . 1 . . . . . 69 GLN CA . 50969 1 221 . 1 . 1 69 69 GLN CB C 13 29.883 0.3 . 1 . . . . . 69 GLN CB . 50969 1 222 . 1 . 1 69 69 GLN N N 15 123.615 0.3 . 1 . . . . . 69 GLN N . 50969 1 223 . 1 . 1 70 70 LYS H H 1 7.590 0.020 . 1 . . . . . 70 LYS H . 50969 1 224 . 1 . 1 70 70 LYS C C 13 178.443 0.3 . 1 . . . . . 70 LYS C . 50969 1 225 . 1 . 1 70 70 LYS CA C 13 59.973 0.3 . 1 . . . . . 70 LYS CA . 50969 1 226 . 1 . 1 70 70 LYS CB C 13 32.065 0.3 . 1 . . . . . 70 LYS CB . 50969 1 227 . 1 . 1 70 70 LYS N N 15 120.775 0.3 . 1 . . . . . 70 LYS N . 50969 1 228 . 1 . 1 71 71 GLU H H 1 8.016 0.020 . 1 . . . . . 71 GLU H . 50969 1 229 . 1 . 1 71 71 GLU C C 13 180.167 0.3 . 1 . . . . . 71 GLU C . 50969 1 230 . 1 . 1 71 71 GLU CA C 13 58.765 0.3 . 1 . . . . . 71 GLU CA . 50969 1 231 . 1 . 1 71 71 GLU CB C 13 30.487 0.3 . 1 . . . . . 71 GLU CB . 50969 1 232 . 1 . 1 71 71 GLU N N 15 119.634 0.3 . 1 . . . . . 71 GLU N . 50969 1 233 . 1 . 1 72 72 SER H H 1 8.398 0.020 . 1 . . . . . 72 SER H . 50969 1 234 . 1 . 1 72 72 SER C C 13 174.096 0.3 . 1 . . . . . 72 SER C . 50969 1 235 . 1 . 1 72 72 SER CA C 13 62.667 0.3 . 1 . . . . . 72 SER CA . 50969 1 236 . 1 . 1 72 72 SER N N 15 116.488 0.3 . 1 . . . . . 72 SER N . 50969 1 237 . 1 . 1 73 73 ASP H H 1 8.777 0.020 . 1 . . . . . 73 ASP H . 50969 1 238 . 1 . 1 73 73 ASP C C 13 179.738 0.3 . 1 . . . . . 73 ASP C . 50969 1 239 . 1 . 1 73 73 ASP CA C 13 57.320 0.3 . 1 . . . . . 73 ASP CA . 50969 1 240 . 1 . 1 73 73 ASP CB C 13 39.646 0.3 . 1 . . . . . 73 ASP CB . 50969 1 241 . 1 . 1 73 73 ASP N N 15 123.065 0.3 . 1 . . . . . 73 ASP N . 50969 1 242 . 1 . 1 74 74 ASP H H 1 7.824 0.020 . 1 . . . . . 74 ASP H . 50969 1 243 . 1 . 1 74 74 ASP C C 13 177.998 0.3 . 1 . . . . . 74 ASP C . 50969 1 244 . 1 . 1 74 74 ASP CA C 13 57.378 0.3 . 1 . . . . . 74 ASP CA . 50969 1 245 . 1 . 1 74 74 ASP CB C 13 40.088 0.3 . 1 . . . . . 74 ASP CB . 50969 1 246 . 1 . 1 74 74 ASP N N 15 121.336 0.3 . 1 . . . . . 74 ASP N . 50969 1 247 . 1 . 1 75 75 TYR H H 1 8.199 0.020 . 1 . . . . . 75 TYR H . 50969 1 248 . 1 . 1 75 75 TYR C C 13 178.501 0.3 . 1 . . . . . 75 TYR C . 50969 1 249 . 1 . 1 75 75 TYR CA C 13 62.743 0.3 . 1 . . . . . 75 TYR CA . 50969 1 250 . 1 . 1 75 75 TYR CB C 13 38.126 0.3 . 1 . . . . . 75 TYR CB . 50969 1 251 . 1 . 1 75 75 TYR N N 15 121.971 0.3 . 1 . . . . . 75 TYR N . 50969 1 252 . 1 . 1 76 76 ILE H H 1 8.690 0.020 . 1 . . . . . 76 ILE H . 50969 1 253 . 1 . 1 76 76 ILE C C 13 179.884 0.3 . 1 . . . . . 76 ILE C . 50969 1 254 . 1 . 1 76 76 ILE CA C 13 60.696 0.3 . 1 . . . . . 76 ILE CA . 50969 1 255 . 1 . 1 76 76 ILE CB C 13 35.579 0.3 . 1 . . . . . 76 ILE CB . 50969 1 256 . 1 . 1 76 76 ILE N N 15 122.430 0.3 . 1 . . . . . 76 ILE N . 50969 1 257 . 1 . 1 77 77 LYS H H 1 8.123 0.020 . 1 . . . . . 77 LYS H . 50969 1 258 . 1 . 1 77 77 LYS C C 13 177.873 0.3 . 1 . . . . . 77 LYS C . 50969 1 259 . 1 . 1 77 77 LYS CA C 13 59.619 0.3 . 1 . . . . . 77 LYS CA . 50969 1 260 . 1 . 1 77 77 LYS CB C 13 32.238 0.3 . 1 . . . . . 77 LYS CB . 50969 1 261 . 1 . 1 77 77 LYS N N 15 122.031 0.3 . 1 . . . . . 77 LYS N . 50969 1 262 . 1 . 1 78 78 LEU H H 1 7.204 0.020 . 1 . . . . . 78 LEU H . 50969 1 263 . 1 . 1 78 78 LEU C C 13 178.178 0.3 . 1 . . . . . 78 LEU C . 50969 1 264 . 1 . 1 78 78 LEU CA C 13 56.684 0.3 . 1 . . . . . 78 LEU CA . 50969 1 265 . 1 . 1 78 78 LEU CB C 13 43.530 0.3 . 1 . . . . . 78 LEU CB . 50969 1 266 . 1 . 1 78 78 LEU N N 15 116.135 0.3 . 1 . . . . . 78 LEU N . 50969 1 267 . 1 . 1 79 79 ASN H H 1 8.192 0.020 . 1 . . . . . 79 ASN H . 50969 1 268 . 1 . 1 79 79 ASN C C 13 175.939 0.3 . 1 . . . . . 79 ASN C . 50969 1 269 . 1 . 1 79 79 ASN CA C 13 54.499 0.3 . 1 . . . . . 79 ASN CA . 50969 1 270 . 1 . 1 79 79 ASN CB C 13 41.511 0.3 . 1 . . . . . 79 ASN CB . 50969 1 271 . 1 . 1 79 79 ASN N N 15 114.210 0.3 . 1 . . . . . 79 ASN N . 50969 1 272 . 1 . 1 80 80 GLY H H 1 8.345 0.020 . 1 . . . . . 80 GLY H . 50969 1 273 . 1 . 1 80 80 GLY C C 13 170.011 0.3 . 1 . . . . . 80 GLY C . 50969 1 274 . 1 . 1 80 80 GLY CA C 13 44.422 0.3 . 1 . . . . . 80 GLY CA . 50969 1 275 . 1 . 1 80 80 GLY N N 15 110.630 0.3 . 1 . . . . . 80 GLY N . 50969 1 276 . 1 . 1 81 81 PRO C C 13 177.698 0.3 . 1 . . . . . 81 PRO C . 50969 1 277 . 1 . 1 81 81 PRO CA C 13 62.572 0.3 . 1 . . . . . 81 PRO CA . 50969 1 278 . 1 . 1 81 81 PRO CB C 13 32.292 0.3 . 1 . . . . . 81 PRO CB . 50969 1 279 . 1 . 1 82 82 LEU H H 1 8.511 0.020 . 1 . . . . . 82 LEU H . 50969 1 280 . 1 . 1 82 82 LEU C C 13 174.699 0.3 . 1 . . . . . 82 LEU C . 50969 1 281 . 1 . 1 82 82 LEU CA C 13 55.020 0.3 . 1 . . . . . 82 LEU CA . 50969 1 282 . 1 . 1 82 82 LEU CB C 13 44.043 0.3 . 1 . . . . . 82 LEU CB . 50969 1 283 . 1 . 1 82 82 LEU N N 15 120.182 0.3 . 1 . . . . . 82 LEU N . 50969 1 284 . 1 . 1 83 83 THR H H 1 7.340 0.020 . 1 . . . . . 83 THR H . 50969 1 285 . 1 . 1 83 83 THR C C 13 177.771 0.3 . 1 . . . . . 83 THR C . 50969 1 286 . 1 . 1 83 83 THR CA C 13 59.597 0.3 . 1 . . . . . 83 THR CA . 50969 1 287 . 1 . 1 83 83 THR CB C 13 71.426 0.3 . 1 . . . . . 83 THR CB . 50969 1 288 . 1 . 1 83 83 THR N N 15 108.011 0.3 . 1 . . . . . 83 THR N . 50969 1 289 . 1 . 1 84 84 VAL H H 1 8.320 0.020 . 1 . . . . . 84 VAL H . 50969 1 290 . 1 . 1 84 84 VAL C C 13 176.950 0.3 . 1 . . . . . 84 VAL C . 50969 1 291 . 1 . 1 84 84 VAL CA C 13 65.788 0.3 . 1 . . . . . 84 VAL CA . 50969 1 292 . 1 . 1 84 84 VAL CB C 13 29.936 0.3 . 1 . . . . . 84 VAL CB . 50969 1 293 . 1 . 1 84 84 VAL N N 15 123.597 0.3 . 1 . . . . . 84 VAL N . 50969 1 294 . 1 . 1 85 85 GLY H H 1 9.092 0.020 . 1 . . . . . 85 GLY H . 50969 1 295 . 1 . 1 85 85 GLY C C 13 173.028 0.3 . 1 . . . . . 85 GLY C . 50969 1 296 . 1 . 1 85 85 GLY CA C 13 44.719 0.3 . 1 . . . . . 85 GLY CA . 50969 1 297 . 1 . 1 85 85 GLY N N 15 118.660 0.3 . 1 . . . . . 85 GLY N . 50969 1 298 . 1 . 1 86 86 GLY H H 1 8.460 0.020 . 1 . . . . . 86 GLY H . 50969 1 299 . 1 . 1 86 86 GLY C C 13 171.807 0.3 . 1 . . . . . 86 GLY C . 50969 1 300 . 1 . 1 86 86 GLY CA C 13 43.512 0.3 . 1 . . . . . 86 GLY CA . 50969 1 301 . 1 . 1 86 86 GLY N N 15 109.028 0.3 . 1 . . . . . 86 GLY N . 50969 1 302 . 1 . 1 87 87 SER H H 1 7.967 0.020 . 1 . . . . . 87 SER H . 50969 1 303 . 1 . 1 87 87 SER C C 13 173.651 0.3 . 1 . . . . . 87 SER C . 50969 1 304 . 1 . 1 87 87 SER CA C 13 57.046 0.3 . 1 . . . . . 87 SER CA . 50969 1 305 . 1 . 1 87 87 SER CB C 13 68.900 0.3 . 1 . . . . . 87 SER CB . 50969 1 306 . 1 . 1 87 87 SER N N 15 106.228 0.3 . 1 . . . . . 87 SER N . 50969 1 307 . 1 . 1 88 88 CYS H H 1 8.781 0.020 . 1 . . . . . 88 CYS H . 50969 1 308 . 1 . 1 88 88 CYS C C 13 171.119 0.3 . 1 . . . . . 88 CYS C . 50969 1 309 . 1 . 1 88 88 CYS CA C 13 56.291 0.3 . 1 . . . . . 88 CYS CA . 50969 1 310 . 1 . 1 88 88 CYS CB C 13 30.625 0.3 . 1 . . . . . 88 CYS CB . 50969 1 311 . 1 . 1 88 88 CYS N N 15 112.604 0.3 . 1 . . . . . 88 CYS N . 50969 1 312 . 1 . 1 89 89 LEU H H 1 8.519 0.020 . 1 . . . . . 89 LEU H . 50969 1 313 . 1 . 1 89 89 LEU C C 13 175.372 0.3 . 1 . . . . . 89 LEU C . 50969 1 314 . 1 . 1 89 89 LEU CA C 13 54.145 0.3 . 1 . . . . . 89 LEU CA . 50969 1 315 . 1 . 1 89 89 LEU CB C 13 43.590 0.3 . 1 . . . . . 89 LEU CB . 50969 1 316 . 1 . 1 89 89 LEU N N 15 126.161 0.3 . 1 . . . . . 89 LEU N . 50969 1 317 . 1 . 1 90 90 LEU H H 1 9.098 0.020 . 1 . . . . . 90 LEU H . 50969 1 318 . 1 . 1 90 90 LEU C C 13 176.290 0.3 . 1 . . . . . 90 LEU C . 50969 1 319 . 1 . 1 90 90 LEU CA C 13 53.055 0.3 . 1 . . . . . 90 LEU CA . 50969 1 320 . 1 . 1 90 90 LEU CB C 13 44.513 0.3 . 1 . . . . . 90 LEU CB . 50969 1 321 . 1 . 1 90 90 LEU N N 15 130.034 0.3 . 1 . . . . . 90 LEU N . 50969 1 322 . 1 . 1 91 91 SER H H 1 9.801 0.020 . 1 . . . . . 91 SER H . 50969 1 323 . 1 . 1 91 91 SER C C 13 175.058 0.3 . 1 . . . . . 91 SER C . 50969 1 324 . 1 . 1 91 91 SER CA C 13 59.440 0.3 . 1 . . . . . 91 SER CA . 50969 1 325 . 1 . 1 91 91 SER CB C 13 63.125 0.3 . 1 . . . . . 91 SER CB . 50969 1 326 . 1 . 1 91 91 SER N N 15 117.372 0.3 . 1 . . . . . 91 SER N . 50969 1 327 . 1 . 1 92 92 GLY H H 1 7.230 0.020 . 1 . . . . . 92 GLY H . 50969 1 328 . 1 . 1 92 92 GLY C C 13 173.588 0.3 . 1 . . . . . 92 GLY C . 50969 1 329 . 1 . 1 92 92 GLY CA C 13 45.215 0.3 . 1 . . . . . 92 GLY CA . 50969 1 330 . 1 . 1 92 92 GLY N N 15 110.962 0.3 . 1 . . . . . 92 GLY N . 50969 1 331 . 1 . 1 93 93 HIS H H 1 8.572 0.020 . 1 . . . . . 93 HIS H . 50969 1 332 . 1 . 1 93 93 HIS C C 13 173.833 0.3 . 1 . . . . . 93 HIS C . 50969 1 333 . 1 . 1 93 93 HIS CA C 13 57.794 0.3 . 1 . . . . . 93 HIS CA . 50969 1 334 . 1 . 1 93 93 HIS CB C 13 28.636 0.3 . 1 . . . . . 93 HIS CB . 50969 1 335 . 1 . 1 93 93 HIS N N 15 117.702 0.3 . 1 . . . . . 93 HIS N . 50969 1 336 . 1 . 1 94 94 ASN H H 1 9.176 0.020 . 1 . . . . . 94 ASN H . 50969 1 337 . 1 . 1 94 94 ASN C C 13 174.557 0.3 . 1 . . . . . 94 ASN C . 50969 1 338 . 1 . 1 94 94 ASN CA C 13 53.835 0.3 . 1 . . . . . 94 ASN CA . 50969 1 339 . 1 . 1 94 94 ASN CB C 13 36.235 0.3 . 1 . . . . . 94 ASN CB . 50969 1 340 . 1 . 1 94 94 ASN N N 15 116.167 0.3 . 1 . . . . . 94 ASN N . 50969 1 341 . 1 . 1 95 95 LEU H H 1 8.334 0.020 . 1 . . . . . 95 LEU H . 50969 1 342 . 1 . 1 95 95 LEU C C 13 174.724 0.3 . 1 . . . . . 95 LEU C . 50969 1 343 . 1 . 1 95 95 LEU CA C 13 55.998 0.3 . 1 . . . . . 95 LEU CA . 50969 1 344 . 1 . 1 95 95 LEU CB C 13 44.353 0.3 . 1 . . . . . 95 LEU CB . 50969 1 345 . 1 . 1 95 95 LEU N N 15 120.210 0.3 . 1 . . . . . 95 LEU N . 50969 1 346 . 1 . 1 96 96 ALA H H 1 7.189 0.020 . 1 . . . . . 96 ALA H . 50969 1 347 . 1 . 1 96 96 ALA C C 13 176.408 0.3 . 1 . . . . . 96 ALA C . 50969 1 348 . 1 . 1 96 96 ALA CA C 13 50.160 0.3 . 1 . . . . . 96 ALA CA . 50969 1 349 . 1 . 1 96 96 ALA CB C 13 23.114 0.3 . 1 . . . . . 96 ALA CB . 50969 1 350 . 1 . 1 96 96 ALA N N 15 116.791 0.3 . 1 . . . . . 96 ALA N . 50969 1 351 . 1 . 1 97 97 LYS H H 1 7.279 0.020 . 1 . . . . . 97 LYS H . 50969 1 352 . 1 . 1 97 97 LYS C C 13 179.309 0.3 . 1 . . . . . 97 LYS C . 50969 1 353 . 1 . 1 97 97 LYS CA C 13 59.462 0.3 . 1 . . . . . 97 LYS CA . 50969 1 354 . 1 . 1 97 97 LYS CB C 13 30.904 0.3 . 1 . . . . . 97 LYS CB . 50969 1 355 . 1 . 1 97 97 LYS N N 15 118.042 0.3 . 1 . . . . . 97 LYS N . 50969 1 356 . 1 . 1 98 98 LYS H H 1 8.175 0.020 . 1 . . . . . 98 LYS H . 50969 1 357 . 1 . 1 98 98 LYS C C 13 173.969 0.3 . 1 . . . . . 98 LYS C . 50969 1 358 . 1 . 1 98 98 LYS CA C 13 53.884 0.3 . 1 . . . . . 98 LYS CA . 50969 1 359 . 1 . 1 98 98 LYS CB C 13 36.876 0.3 . 1 . . . . . 98 LYS CB . 50969 1 360 . 1 . 1 98 98 LYS N N 15 116.938 0.3 . 1 . . . . . 98 LYS N . 50969 1 361 . 1 . 1 99 99 CYS H H 1 8.401 0.020 . 1 . . . . . 99 CYS H . 50969 1 362 . 1 . 1 99 99 CYS C C 13 172.538 0.3 . 1 . . . . . 99 CYS C . 50969 1 363 . 1 . 1 99 99 CYS CA C 13 55.612 0.3 . 1 . . . . . 99 CYS CA . 50969 1 364 . 1 . 1 99 99 CYS CB C 13 29.643 0.3 . 1 . . . . . 99 CYS CB . 50969 1 365 . 1 . 1 99 99 CYS N N 15 120.498 0.3 . 1 . . . . . 99 CYS N . 50969 1 366 . 1 . 1 100 100 LEU H H 1 8.999 0.020 . 1 . . . . . 100 LEU H . 50969 1 367 . 1 . 1 100 100 LEU C C 13 176.985 0.3 . 1 . . . . . 100 LEU C . 50969 1 368 . 1 . 1 100 100 LEU CA C 13 52.573 0.3 . 1 . . . . . 100 LEU CA . 50969 1 369 . 1 . 1 100 100 LEU CB C 13 43.073 0.3 . 1 . . . . . 100 LEU CB . 50969 1 370 . 1 . 1 100 100 LEU N N 15 132.528 0.3 . 1 . . . . . 100 LEU N . 50969 1 371 . 1 . 1 101 101 HIS H H 1 8.993 0.020 . 1 . . . . . 101 HIS H . 50969 1 372 . 1 . 1 101 101 HIS C C 13 175.132 0.3 . 1 . . . . . 101 HIS C . 50969 1 373 . 1 . 1 101 101 HIS CA C 13 56.848 0.3 . 1 . . . . . 101 HIS CA . 50969 1 374 . 1 . 1 101 101 HIS CB C 13 31.950 0.3 . 1 . . . . . 101 HIS CB . 50969 1 375 . 1 . 1 101 101 HIS N N 15 129.715 0.3 . 1 . . . . . 101 HIS N . 50969 1 376 . 1 . 1 102 102 VAL H H 1 8.697 0.020 . 1 . . . . . 102 VAL H . 50969 1 377 . 1 . 1 102 102 VAL C C 13 175.117 0.3 . 1 . . . . . 102 VAL C . 50969 1 378 . 1 . 1 102 102 VAL CA C 13 60.947 0.3 . 1 . . . . . 102 VAL CA . 50969 1 379 . 1 . 1 102 102 VAL CB C 13 34.128 0.3 . 1 . . . . . 102 VAL CB . 50969 1 380 . 1 . 1 102 102 VAL N N 15 123.000 0.3 . 1 . . . . . 102 VAL N . 50969 1 381 . 1 . 1 103 103 VAL H H 1 7.857 0.020 . 1 . . . . . 103 VAL H . 50969 1 382 . 1 . 1 103 103 VAL C C 13 176.699 0.3 . 1 . . . . . 103 VAL C . 50969 1 383 . 1 . 1 103 103 VAL CA C 13 60.132 0.3 . 1 . . . . . 103 VAL CA . 50969 1 384 . 1 . 1 103 103 VAL CB C 13 30.935 0.3 . 1 . . . . . 103 VAL CB . 50969 1 385 . 1 . 1 103 103 VAL N N 15 125.530 0.3 . 1 . . . . . 103 VAL N . 50969 1 386 . 1 . 1 104 104 GLY H H 1 9.114 0.020 . 1 . . . . . 104 GLY H . 50969 1 387 . 1 . 1 104 104 GLY CA C 13 43.007 0.3 . 1 . . . . . 104 GLY CA . 50969 1 388 . 1 . 1 104 104 GLY N N 15 115.517 0.3 . 1 . . . . . 104 GLY N . 50969 1 389 . 1 . 1 105 105 PRO C C 13 175.742 0.3 . 1 . . . . . 105 PRO C . 50969 1 390 . 1 . 1 105 105 PRO CA C 13 61.911 0.3 . 1 . . . . . 105 PRO CA . 50969 1 391 . 1 . 1 105 105 PRO CB C 13 32.271 0.3 . 1 . . . . . 105 PRO CB . 50969 1 392 . 1 . 1 106 106 ASN H H 1 9.335 0.020 . 1 . . . . . 106 ASN H . 50969 1 393 . 1 . 1 106 106 ASN C C 13 176.872 0.3 . 1 . . . . . 106 ASN C . 50969 1 394 . 1 . 1 106 106 ASN CA C 13 50.499 0.3 . 1 . . . . . 106 ASN CA . 50969 1 395 . 1 . 1 106 106 ASN CB C 13 36.997 0.3 . 1 . . . . . 106 ASN CB . 50969 1 396 . 1 . 1 106 106 ASN N N 15 118.428 0.3 . 1 . . . . . 106 ASN N . 50969 1 397 . 1 . 1 107 107 LEU H H 1 8.945 0.020 . 1 . . . . . 107 LEU H . 50969 1 398 . 1 . 1 107 107 LEU C C 13 181.001 0.3 . 1 . . . . . 107 LEU C . 50969 1 399 . 1 . 1 107 107 LEU CA C 13 57.837 0.3 . 1 . . . . . 107 LEU CA . 50969 1 400 . 1 . 1 107 107 LEU CB C 13 40.352 0.3 . 1 . . . . . 107 LEU CB . 50969 1 401 . 1 . 1 107 107 LEU N N 15 128.910 0.3 . 1 . . . . . 107 LEU N . 50969 1 402 . 1 . 1 108 108 ASN H H 1 7.768 0.020 . 1 . . . . . 108 ASN H . 50969 1 403 . 1 . 1 108 108 ASN C C 13 175.653 0.3 . 1 . . . . . 108 ASN C . 50969 1 404 . 1 . 1 108 108 ASN CA C 13 55.106 0.3 . 1 . . . . . 108 ASN CA . 50969 1 405 . 1 . 1 108 108 ASN CB C 13 38.280 0.3 . 1 . . . . . 108 ASN CB . 50969 1 406 . 1 . 1 108 108 ASN N N 15 117.024 0.3 . 1 . . . . . 108 ASN N . 50969 1 407 . 1 . 1 109 109 ALA H H 1 7.006 0.020 . 1 . . . . . 109 ALA H . 50969 1 408 . 1 . 1 109 109 ALA C C 13 177.520 0.3 . 1 . . . . . 109 ALA C . 50969 1 409 . 1 . 1 109 109 ALA CA C 13 50.743 0.3 . 1 . . . . . 109 ALA CA . 50969 1 410 . 1 . 1 109 109 ALA CB C 13 19.312 0.3 . 1 . . . . . 109 ALA CB . 50969 1 411 . 1 . 1 109 109 ALA N N 15 121.185 0.3 . 1 . . . . . 109 ALA N . 50969 1 412 . 1 . 1 110 110 GLY H H 1 7.638 0.020 . 1 . . . . . 110 GLY H . 50969 1 413 . 1 . 1 110 110 GLY C C 13 174.615 0.3 . 1 . . . . . 110 GLY C . 50969 1 414 . 1 . 1 110 110 GLY CA C 13 45.726 0.3 . 1 . . . . . 110 GLY CA . 50969 1 415 . 1 . 1 110 110 GLY N N 15 106.434 0.3 . 1 . . . . . 110 GLY N . 50969 1 416 . 1 . 1 111 111 GLU H H 1 7.269 0.020 . 1 . . . . . 111 GLU H . 50969 1 417 . 1 . 1 111 111 GLU C C 13 175.842 0.3 . 1 . . . . . 111 GLU C . 50969 1 418 . 1 . 1 111 111 GLU CA C 13 55.935 0.3 . 1 . . . . . 111 GLU CA . 50969 1 419 . 1 . 1 111 111 GLU CB C 13 29.529 0.3 . 1 . . . . . 111 GLU CB . 50969 1 420 . 1 . 1 111 111 GLU N N 15 119.037 0.3 . 1 . . . . . 111 GLU N . 50969 1 421 . 1 . 1 112 112 ASP H H 1 8.088 0.020 . 1 . . . . . 112 ASP H . 50969 1 422 . 1 . 1 112 112 ASP C C 13 177.501 0.3 . 1 . . . . . 112 ASP C . 50969 1 423 . 1 . 1 112 112 ASP CA C 13 55.034 0.3 . 1 . . . . . 112 ASP CA . 50969 1 424 . 1 . 1 112 112 ASP CB C 13 42.655 0.3 . 1 . . . . . 112 ASP CB . 50969 1 425 . 1 . 1 112 112 ASP N N 15 120.518 0.3 . 1 . . . . . 112 ASP N . 50969 1 426 . 1 . 1 113 113 ILE H H 1 8.593 0.020 . 1 . . . . . 113 ILE H . 50969 1 427 . 1 . 1 113 113 ILE C C 13 177.555 0.3 . 1 . . . . . 113 ILE C . 50969 1 428 . 1 . 1 113 113 ILE CA C 13 62.246 0.3 . 1 . . . . . 113 ILE CA . 50969 1 429 . 1 . 1 113 113 ILE CB C 13 38.206 0.3 . 1 . . . . . 113 ILE CB . 50969 1 430 . 1 . 1 113 113 ILE N N 15 127.409 0.3 . 1 . . . . . 113 ILE N . 50969 1 431 . 1 . 1 114 114 GLN H H 1 9.185 0.020 . 1 . . . . . 114 GLN H . 50969 1 432 . 1 . 1 114 114 GLN C C 13 178.949 0.3 . 1 . . . . . 114 GLN C . 50969 1 433 . 1 . 1 114 114 GLN CA C 13 58.634 0.3 . 1 . . . . . 114 GLN CA . 50969 1 434 . 1 . 1 114 114 GLN CB C 13 28.122 0.3 . 1 . . . . . 114 GLN CB . 50969 1 435 . 1 . 1 114 114 GLN N N 15 123.833 0.3 . 1 . . . . . 114 GLN N . 50969 1 436 . 1 . 1 115 115 LEU H H 1 8.140 0.020 . 1 . . . . . 115 LEU H . 50969 1 437 . 1 . 1 115 115 LEU C C 13 177.669 0.3 . 1 . . . . . 115 LEU C . 50969 1 438 . 1 . 1 115 115 LEU CA C 13 56.332 0.3 . 1 . . . . . 115 LEU CA . 50969 1 439 . 1 . 1 115 115 LEU CB C 13 41.404 0.3 . 1 . . . . . 115 LEU CB . 50969 1 440 . 1 . 1 115 115 LEU N N 15 118.478 0.3 . 1 . . . . . 115 LEU N . 50969 1 441 . 1 . 1 116 116 LEU H H 1 8.393 0.020 . 1 . . . . . 116 LEU H . 50969 1 442 . 1 . 1 116 116 LEU C C 13 177.707 0.3 . 1 . . . . . 116 LEU C . 50969 1 443 . 1 . 1 116 116 LEU CA C 13 57.201 0.3 . 1 . . . . . 116 LEU CA . 50969 1 444 . 1 . 1 116 116 LEU CB C 13 42.580 0.3 . 1 . . . . . 116 LEU CB . 50969 1 445 . 1 . 1 116 116 LEU N N 15 122.285 0.3 . 1 . . . . . 116 LEU N . 50969 1 446 . 1 . 1 117 117 LYS H H 1 7.462 0.020 . 1 . . . . . 117 LYS H . 50969 1 447 . 1 . 1 117 117 LYS C C 13 177.430 0.3 . 1 . . . . . 117 LYS C . 50969 1 448 . 1 . 1 117 117 LYS CA C 13 60.229 0.3 . 1 . . . . . 117 LYS CA . 50969 1 449 . 1 . 1 117 117 LYS CB C 13 31.862 0.3 . 1 . . . . . 117 LYS CB . 50969 1 450 . 1 . 1 117 117 LYS N N 15 119.409 0.3 . 1 . . . . . 117 LYS N . 50969 1 451 . 1 . 1 118 118 ALA H H 1 6.634 0.020 . 1 . . . . . 118 ALA H . 50969 1 452 . 1 . 1 118 118 ALA C C 13 179.665 0.3 . 1 . . . . . 118 ALA C . 50969 1 453 . 1 . 1 118 118 ALA CA C 13 54.851 0.3 . 1 . . . . . 118 ALA CA . 50969 1 454 . 1 . 1 118 118 ALA CB C 13 17.521 0.3 . 1 . . . . . 118 ALA CB . 50969 1 455 . 1 . 1 118 118 ALA N N 15 119.949 0.3 . 1 . . . . . 118 ALA N . 50969 1 456 . 1 . 1 119 119 ALA H H 1 8.112 0.020 . 1 . . . . . 119 ALA H . 50969 1 457 . 1 . 1 119 119 ALA C C 13 180.472 0.3 . 1 . . . . . 119 ALA C . 50969 1 458 . 1 . 1 119 119 ALA CA C 13 54.584 0.3 . 1 . . . . . 119 ALA CA . 50969 1 459 . 1 . 1 119 119 ALA CB C 13 18.032 0.3 . 1 . . . . . 119 ALA CB . 50969 1 460 . 1 . 1 119 119 ALA N N 15 118.593 0.3 . 1 . . . . . 119 ALA N . 50969 1 461 . 1 . 1 120 120 TYR H H 1 8.061 0.020 . 1 . . . . . 120 TYR H . 50969 1 462 . 1 . 1 120 120 TYR C C 13 178.485 0.3 . 1 . . . . . 120 TYR C . 50969 1 463 . 1 . 1 120 120 TYR CA C 13 62.630 0.3 . 1 . . . . . 120 TYR CA . 50969 1 464 . 1 . 1 120 120 TYR CB C 13 37.576 0.3 . 1 . . . . . 120 TYR CB . 50969 1 465 . 1 . 1 120 120 TYR N N 15 115.876 0.3 . 1 . . . . . 120 TYR N . 50969 1 466 . 1 . 1 121 121 GLU H H 1 8.360 0.020 . 1 . . . . . 121 GLU H . 50969 1 467 . 1 . 1 121 121 GLU C C 13 179.866 0.3 . 1 . . . . . 121 GLU C . 50969 1 468 . 1 . 1 121 121 GLU CA C 13 59.273 0.3 . 1 . . . . . 121 GLU CA . 50969 1 469 . 1 . 1 121 121 GLU CB C 13 28.677 0.3 . 1 . . . . . 121 GLU CB . 50969 1 470 . 1 . 1 121 121 GLU N N 15 122.259 0.3 . 1 . . . . . 121 GLU N . 50969 1 471 . 1 . 1 122 122 ASN H H 1 7.384 0.020 . 1 . . . . . 122 ASN H . 50969 1 472 . 1 . 1 122 122 ASN C C 13 177.086 0.3 . 1 . . . . . 122 ASN C . 50969 1 473 . 1 . 1 122 122 ASN CA C 13 56.609 0.3 . 1 . . . . . 122 ASN CA . 50969 1 474 . 1 . 1 122 122 ASN CB C 13 39.749 0.3 . 1 . . . . . 122 ASN CB . 50969 1 475 . 1 . 1 122 122 ASN N N 15 113.156 0.3 . 1 . . . . . 122 ASN N . 50969 1 476 . 1 . 1 123 123 PHE H H 1 8.929 0.020 . 1 . . . . . 123 PHE H . 50969 1 477 . 1 . 1 123 123 PHE C C 13 176.872 0.3 . 1 . . . . . 123 PHE C . 50969 1 478 . 1 . 1 123 123 PHE CA C 13 58.549 0.3 . 1 . . . . . 123 PHE CA . 50969 1 479 . 1 . 1 123 123 PHE CB C 13 37.509 0.3 . 1 . . . . . 123 PHE CB . 50969 1 480 . 1 . 1 123 123 PHE N N 15 120.712 0.3 . 1 . . . . . 123 PHE N . 50969 1 481 . 1 . 1 124 124 ASN H H 1 7.472 0.020 . 1 . . . . . 124 ASN H . 50969 1 482 . 1 . 1 124 124 ASN C C 13 175.069 0.3 . 1 . . . . . 124 ASN C . 50969 1 483 . 1 . 1 124 124 ASN CA C 13 54.750 0.3 . 1 . . . . . 124 ASN CA . 50969 1 484 . 1 . 1 124 124 ASN CB C 13 37.782 0.3 . 1 . . . . . 124 ASN CB . 50969 1 485 . 1 . 1 124 124 ASN N N 15 112.556 0.3 . 1 . . . . . 124 ASN N . 50969 1 486 . 1 . 1 125 125 SER H H 1 7.432 0.020 . 1 . . . . . 125 SER H . 50969 1 487 . 1 . 1 125 125 SER C C 13 173.254 0.3 . 1 . . . . . 125 SER C . 50969 1 488 . 1 . 1 125 125 SER CA C 13 59.150 0.3 . 1 . . . . . 125 SER CA . 50969 1 489 . 1 . 1 125 125 SER CB C 13 64.449 0.3 . 1 . . . . . 125 SER CB . 50969 1 490 . 1 . 1 125 125 SER N N 15 113.760 0.3 . 1 . . . . . 125 SER N . 50969 1 491 . 1 . 1 126 126 GLN H H 1 7.702 0.020 . 1 . . . . . 126 GLN H . 50969 1 492 . 1 . 1 126 126 GLN C C 13 173.843 0.3 . 1 . . . . . 126 GLN C . 50969 1 493 . 1 . 1 126 126 GLN CA C 13 52.500 0.3 . 1 . . . . . 126 GLN CA . 50969 1 494 . 1 . 1 126 126 GLN CB C 13 30.774 0.3 . 1 . . . . . 126 GLN CB . 50969 1 495 . 1 . 1 126 126 GLN N N 15 120.012 0.3 . 1 . . . . . 126 GLN N . 50969 1 496 . 1 . 1 127 127 ASP H H 1 8.249 0.020 . 1 . . . . . 127 ASP H . 50969 1 497 . 1 . 1 127 127 ASP C C 13 176.917 0.3 . 1 . . . . . 127 ASP C . 50969 1 498 . 1 . 1 127 127 ASP CA C 13 57.985 0.3 . 1 . . . . . 127 ASP CA . 50969 1 499 . 1 . 1 127 127 ASP CB C 13 41.712 0.3 . 1 . . . . . 127 ASP CB . 50969 1 500 . 1 . 1 127 127 ASP N N 15 118.621 0.3 . 1 . . . . . 127 ASP N . 50969 1 501 . 1 . 1 128 128 ILE H H 1 7.752 0.020 . 1 . . . . . 128 ILE H . 50969 1 502 . 1 . 1 128 128 ILE C C 13 176.515 0.3 . 1 . . . . . 128 ILE C . 50969 1 503 . 1 . 1 128 128 ILE CA C 13 60.545 0.3 . 1 . . . . . 128 ILE CA . 50969 1 504 . 1 . 1 128 128 ILE CB C 13 41.919 0.3 . 1 . . . . . 128 ILE CB . 50969 1 505 . 1 . 1 128 128 ILE N N 15 116.737 0.3 . 1 . . . . . 128 ILE N . 50969 1 506 . 1 . 1 129 129 LEU H H 1 8.884 0.020 . 1 . . . . . 129 LEU H . 50969 1 507 . 1 . 1 129 129 LEU C C 13 173.392 0.3 . 1 . . . . . 129 LEU C . 50969 1 508 . 1 . 1 129 129 LEU CA C 13 55.023 0.3 . 1 . . . . . 129 LEU CA . 50969 1 509 . 1 . 1 129 129 LEU CB C 13 45.764 0.3 . 1 . . . . . 129 LEU CB . 50969 1 510 . 1 . 1 129 129 LEU N N 15 127.539 0.3 . 1 . . . . . 129 LEU N . 50969 1 511 . 1 . 1 130 130 LEU H H 1 7.805 0.020 . 1 . . . . . 130 LEU H . 50969 1 512 . 1 . 1 130 130 LEU C C 13 174.333 0.3 . 1 . . . . . 130 LEU C . 50969 1 513 . 1 . 1 130 130 LEU CA C 13 53.815 0.3 . 1 . . . . . 130 LEU CA . 50969 1 514 . 1 . 1 130 130 LEU CB C 13 44.233 0.3 . 1 . . . . . 130 LEU CB . 50969 1 515 . 1 . 1 130 130 LEU N N 15 123.363 0.3 . 1 . . . . . 130 LEU N . 50969 1 516 . 1 . 1 131 131 ALA H H 1 9.693 0.020 . 1 . . . . . 131 ALA H . 50969 1 517 . 1 . 1 131 131 ALA C C 13 173.287 0.3 . 1 . . . . . 131 ALA C . 50969 1 518 . 1 . 1 131 131 ALA CA C 13 49.853 0.3 . 1 . . . . . 131 ALA CA . 50969 1 519 . 1 . 1 131 131 ALA CB C 13 23.566 0.3 . 1 . . . . . 131 ALA CB . 50969 1 520 . 1 . 1 131 131 ALA N N 15 129.237 0.3 . 1 . . . . . 131 ALA N . 50969 1 521 . 1 . 1 132 132 PRO C C 13 174.994 0.3 . 1 . . . . . 132 PRO C . 50969 1 522 . 1 . 1 132 132 PRO CA C 13 60.984 0.3 . 1 . . . . . 132 PRO CA . 50969 1 523 . 1 . 1 132 132 PRO CB C 13 32.112 0.3 . 1 . . . . . 132 PRO CB . 50969 1 524 . 1 . 1 133 133 LEU H H 1 8.680 0.020 . 1 . . . . . 133 LEU H . 50969 1 525 . 1 . 1 133 133 LEU C C 13 178.094 0.3 . 1 . . . . . 133 LEU C . 50969 1 526 . 1 . 1 133 133 LEU CA C 13 53.471 0.3 . 1 . . . . . 133 LEU CA . 50969 1 527 . 1 . 1 133 133 LEU CB C 13 41.892 0.3 . 1 . . . . . 133 LEU CB . 50969 1 528 . 1 . 1 133 133 LEU N N 15 114.554 0.3 . 1 . . . . . 133 LEU N . 50969 1 529 . 1 . 1 134 134 LEU H H 1 7.138 0.020 . 1 . . . . . 134 LEU H . 50969 1 530 . 1 . 1 134 134 LEU C C 13 177.809 0.3 . 1 . . . . . 134 LEU C . 50969 1 531 . 1 . 1 134 134 LEU CA C 13 55.748 0.3 . 1 . . . . . 134 LEU CA . 50969 1 532 . 1 . 1 134 134 LEU CB C 13 42.983 0.3 . 1 . . . . . 134 LEU CB . 50969 1 533 . 1 . 1 134 134 LEU N N 15 122.461 0.3 . 1 . . . . . 134 LEU N . 50969 1 534 . 1 . 1 135 135 SER H H 1 8.850 0.020 . 1 . . . . . 135 SER H . 50969 1 535 . 1 . 1 135 135 SER C C 13 170.740 0.3 . 1 . . . . . 135 SER C . 50969 1 536 . 1 . 1 135 135 SER CA C 13 64.368 0.3 . 1 . . . . . 135 SER CA . 50969 1 537 . 1 . 1 135 135 SER CB C 13 60.844 0.3 . 1 . . . . . 135 SER CB . 50969 1 538 . 1 . 1 135 135 SER N N 15 113.400 0.3 . 1 . . . . . 135 SER N . 50969 1 539 . 1 . 1 136 136 ALA H H 1 6.873 0.020 . 1 . . . . . 136 ALA H . 50969 1 540 . 1 . 1 136 136 ALA C C 13 178.125 0.3 . 1 . . . . . 136 ALA C . 50969 1 541 . 1 . 1 136 136 ALA CA C 13 52.045 0.3 . 1 . . . . . 136 ALA CA . 50969 1 542 . 1 . 1 136 136 ALA CB C 13 19.114 0.3 . 1 . . . . . 136 ALA CB . 50969 1 543 . 1 . 1 136 136 ALA N N 15 118.799 0.3 . 1 . . . . . 136 ALA N . 50969 1 544 . 1 . 1 137 137 GLY H H 1 9.695 0.020 . 1 . . . . . 137 GLY H . 50969 1 545 . 1 . 1 137 137 GLY CA C 13 44.796 0.3 . 1 . . . . . 137 GLY CA . 50969 1 546 . 1 . 1 137 137 GLY N N 15 113.804 0.3 . 1 . . . . . 137 GLY N . 50969 1 547 . 1 . 1 140 140 GLY H H 1 7.575 0.020 . 1 . . . . . 140 GLY H . 50969 1 548 . 1 . 1 140 140 GLY C C 13 174.448 0.3 . 1 . . . . . 140 GLY C . 50969 1 549 . 1 . 1 140 140 GLY CA C 13 48.081 0.3 . 1 . . . . . 140 GLY CA . 50969 1 550 . 1 . 1 140 140 GLY N N 15 103.588 0.3 . 1 . . . . . 140 GLY N . 50969 1 551 . 1 . 1 141 141 ALA H H 1 9.547 0.020 . 1 . . . . . 141 ALA H . 50969 1 552 . 1 . 1 141 141 ALA C C 13 177.866 0.3 . 1 . . . . . 141 ALA C . 50969 1 553 . 1 . 1 141 141 ALA CA C 13 51.549 0.3 . 1 . . . . . 141 ALA CA . 50969 1 554 . 1 . 1 141 141 ALA CB C 13 18.225 0.3 . 1 . . . . . 141 ALA CB . 50969 1 555 . 1 . 1 141 141 ALA N N 15 123.742 0.3 . 1 . . . . . 141 ALA N . 50969 1 556 . 1 . 1 142 142 LYS H H 1 8.775 0.020 . 1 . . . . . 142 LYS H . 50969 1 557 . 1 . 1 142 142 LYS C C 13 176.667 0.3 . 1 . . . . . 142 LYS C . 50969 1 558 . 1 . 1 142 142 LYS CA C 13 54.457 0.3 . 1 . . . . . 142 LYS CA . 50969 1 559 . 1 . 1 142 142 LYS CB C 13 31.456 0.3 . 1 . . . . . 142 LYS CB . 50969 1 560 . 1 . 1 142 142 LYS N N 15 120.821 0.3 . 1 . . . . . 142 LYS N . 50969 1 561 . 1 . 1 143 143 PRO C C 13 177.477 0.3 . 1 . . . . . 143 PRO C . 50969 1 562 . 1 . 1 143 143 PRO CA C 13 66.246 0.3 . 1 . . . . . 143 PRO CA . 50969 1 563 . 1 . 1 143 143 PRO CB C 13 31.904 0.3 . 1 . . . . . 143 PRO CB . 50969 1 564 . 1 . 1 144 144 LEU H H 1 8.724 0.020 . 1 . . . . . 144 LEU H . 50969 1 565 . 1 . 1 144 144 LEU C C 13 177.998 0.3 . 1 . . . . . 144 LEU C . 50969 1 566 . 1 . 1 144 144 LEU CA C 13 58.253 0.3 . 1 . . . . . 144 LEU CA . 50969 1 567 . 1 . 1 144 144 LEU CB C 13 41.571 0.3 . 1 . . . . . 144 LEU CB . 50969 1 568 . 1 . 1 144 144 LEU N N 15 114.854 0.3 . 1 . . . . . 144 LEU N . 50969 1 569 . 1 . 1 145 145 GLN H H 1 6.826 0.020 . 1 . . . . . 145 GLN H . 50969 1 570 . 1 . 1 145 145 GLN C C 13 177.880 0.3 . 1 . . . . . 145 GLN C . 50969 1 571 . 1 . 1 145 145 GLN CA C 13 58.590 0.3 . 1 . . . . . 145 GLN CA . 50969 1 572 . 1 . 1 145 145 GLN CB C 13 28.448 0.3 . 1 . . . . . 145 GLN CB . 50969 1 573 . 1 . 1 145 145 GLN N N 15 115.794 0.3 . 1 . . . . . 145 GLN N . 50969 1 574 . 1 . 1 146 146 SER H H 1 7.590 0.020 . 1 . . . . . 146 SER H . 50969 1 575 . 1 . 1 146 146 SER C C 13 176.598 0.3 . 1 . . . . . 146 SER C . 50969 1 576 . 1 . 1 146 146 SER CA C 13 61.073 0.3 . 1 . . . . . 146 SER CA . 50969 1 577 . 1 . 1 146 146 SER CB C 13 63.442 0.3 . 1 . . . . . 146 SER CB . 50969 1 578 . 1 . 1 146 146 SER N N 15 110.356 0.3 . 1 . . . . . 146 SER N . 50969 1 579 . 1 . 1 147 147 LEU H H 1 8.439 0.020 . 1 . . . . . 147 LEU H . 50969 1 580 . 1 . 1 147 147 LEU C C 13 177.784 0.3 . 1 . . . . . 147 LEU C . 50969 1 581 . 1 . 1 147 147 LEU CA C 13 57.727 0.3 . 1 . . . . . 147 LEU CA . 50969 1 582 . 1 . 1 147 147 LEU CB C 13 41.937 0.3 . 1 . . . . . 147 LEU CB . 50969 1 583 . 1 . 1 147 147 LEU N N 15 118.610 0.3 . 1 . . . . . 147 LEU N . 50969 1 584 . 1 . 1 148 148 GLN H H 1 8.645 0.020 . 1 . . . . . 148 GLN H . 50969 1 585 . 1 . 1 148 148 GLN C C 13 178.653 0.3 . 1 . . . . . 148 GLN C . 50969 1 586 . 1 . 1 148 148 GLN CA C 13 59.663 0.3 . 1 . . . . . 148 GLN CA . 50969 1 587 . 1 . 1 148 148 GLN CB C 13 27.899 0.3 . 1 . . . . . 148 GLN CB . 50969 1 588 . 1 . 1 148 148 GLN N N 15 117.105 0.3 . 1 . . . . . 148 GLN N . 50969 1 589 . 1 . 1 149 149 VAL H H 1 8.063 0.020 . 1 . . . . . 149 VAL H . 50969 1 590 . 1 . 1 149 149 VAL C C 13 178.481 0.3 . 1 . . . . . 149 VAL C . 50969 1 591 . 1 . 1 149 149 VAL CA C 13 66.781 0.3 . 1 . . . . . 149 VAL CA . 50969 1 592 . 1 . 1 149 149 VAL CB C 13 31.049 0.3 . 1 . . . . . 149 VAL CB . 50969 1 593 . 1 . 1 149 149 VAL N N 15 118.322 0.3 . 1 . . . . . 149 VAL N . 50969 1 594 . 1 . 1 150 150 CYS H H 1 7.813 0.020 . 1 . . . . . 150 CYS H . 50969 1 595 . 1 . 1 150 150 CYS C C 13 175.997 0.3 . 1 . . . . . 150 CYS C . 50969 1 596 . 1 . 1 150 150 CYS CA C 13 62.901 0.3 . 1 . . . . . 150 CYS CA . 50969 1 597 . 1 . 1 150 150 CYS CB C 13 25.456 0.3 . 1 . . . . . 150 CYS CB . 50969 1 598 . 1 . 1 150 150 CYS N N 15 123.777 0.3 . 1 . . . . . 150 CYS N . 50969 1 599 . 1 . 1 151 151 VAL H H 1 8.271 0.020 . 1 . . . . . 151 VAL H . 50969 1 600 . 1 . 1 151 151 VAL C C 13 177.997 0.3 . 1 . . . . . 151 VAL C . 50969 1 601 . 1 . 1 151 151 VAL CA C 13 66.036 0.3 . 1 . . . . . 151 VAL CA . 50969 1 602 . 1 . 1 151 151 VAL CB C 13 31.698 0.3 . 1 . . . . . 151 VAL CB . 50969 1 603 . 1 . 1 151 151 VAL N N 15 114.874 0.3 . 1 . . . . . 151 VAL N . 50969 1 604 . 1 . 1 152 152 GLN H H 1 7.650 0.020 . 1 . . . . . 152 GLN H . 50969 1 605 . 1 . 1 152 152 GLN C C 13 176.760 0.3 . 1 . . . . . 152 GLN C . 50969 1 606 . 1 . 1 152 152 GLN CA C 13 57.113 0.3 . 1 . . . . . 152 GLN CA . 50969 1 607 . 1 . 1 152 152 GLN CB C 13 29.430 0.3 . 1 . . . . . 152 GLN CB . 50969 1 608 . 1 . 1 152 152 GLN N N 15 115.332 0.3 . 1 . . . . . 152 GLN N . 50969 1 609 . 1 . 1 153 153 THR H H 1 7.661 0.020 . 1 . . . . . 153 THR H . 50969 1 610 . 1 . 1 153 153 THR C C 13 174.430 0.3 . 1 . . . . . 153 THR C . 50969 1 611 . 1 . 1 153 153 THR CA C 13 65.019 0.3 . 1 . . . . . 153 THR CA . 50969 1 612 . 1 . 1 153 153 THR CB C 13 70.997 0.3 . 1 . . . . . 153 THR CB . 50969 1 613 . 1 . 1 153 153 THR N N 15 114.146 0.3 . 1 . . . . . 153 THR N . 50969 1 614 . 1 . 1 154 154 VAL H H 1 8.429 0.020 . 1 . . . . . 154 VAL H . 50969 1 615 . 1 . 1 154 154 VAL C C 13 176.395 0.3 . 1 . . . . . 154 VAL C . 50969 1 616 . 1 . 1 154 154 VAL CA C 13 64.274 0.3 . 1 . . . . . 154 VAL CA . 50969 1 617 . 1 . 1 154 154 VAL CB C 13 31.347 0.3 . 1 . . . . . 154 VAL CB . 50969 1 618 . 1 . 1 154 154 VAL N N 15 122.195 0.3 . 1 . . . . . 154 VAL N . 50969 1 619 . 1 . 1 155 155 ARG H H 1 10.200 0.020 . 1 . . . . . 155 ARG H . 50969 1 620 . 1 . 1 155 155 ARG C C 13 177.181 0.3 . 1 . . . . . 155 ARG C . 50969 1 621 . 1 . 1 155 155 ARG CA C 13 55.306 0.3 . 1 . . . . . 155 ARG CA . 50969 1 622 . 1 . 1 155 155 ARG CB C 13 31.683 0.3 . 1 . . . . . 155 ARG CB . 50969 1 623 . 1 . 1 155 155 ARG N N 15 126.585 0.3 . 1 . . . . . 155 ARG N . 50969 1 624 . 1 . 1 156 156 THR H H 1 7.334 0.020 . 1 . . . . . 156 THR H . 50969 1 625 . 1 . 1 156 156 THR C C 13 172.606 0.3 . 1 . . . . . 156 THR C . 50969 1 626 . 1 . 1 156 156 THR CA C 13 60.427 0.3 . 1 . . . . . 156 THR CA . 50969 1 627 . 1 . 1 156 156 THR CB C 13 68.062 0.3 . 1 . . . . . 156 THR CB . 50969 1 628 . 1 . 1 156 156 THR N N 15 113.785 0.3 . 1 . . . . . 156 THR N . 50969 1 629 . 1 . 1 157 157 GLN H H 1 7.742 0.020 . 1 . . . . . 157 GLN H . 50969 1 630 . 1 . 1 157 157 GLN C C 13 173.414 0.3 . 1 . . . . . 157 GLN C . 50969 1 631 . 1 . 1 157 157 GLN CA C 13 55.815 0.3 . 1 . . . . . 157 GLN CA . 50969 1 632 . 1 . 1 157 157 GLN CB C 13 29.260 0.3 . 1 . . . . . 157 GLN CB . 50969 1 633 . 1 . 1 157 157 GLN N N 15 117.582 0.3 . 1 . . . . . 157 GLN N . 50969 1 634 . 1 . 1 158 158 VAL H H 1 8.670 0.020 . 1 . . . . . 158 VAL H . 50969 1 635 . 1 . 1 158 158 VAL C C 13 172.184 0.3 . 1 . . . . . 158 VAL C . 50969 1 636 . 1 . 1 158 158 VAL CA C 13 59.966 0.3 . 1 . . . . . 158 VAL CA . 50969 1 637 . 1 . 1 158 158 VAL CB C 13 34.940 0.3 . 1 . . . . . 158 VAL CB . 50969 1 638 . 1 . 1 158 158 VAL N N 15 124.643 0.3 . 1 . . . . . 158 VAL N . 50969 1 639 . 1 . 1 159 159 TYR H H 1 8.672 0.020 . 1 . . . . . 159 TYR H . 50969 1 640 . 1 . 1 159 159 TYR C C 13 173.778 0.3 . 1 . . . . . 159 TYR C . 50969 1 641 . 1 . 1 159 159 TYR CA C 13 57.329 0.3 . 1 . . . . . 159 TYR CA . 50969 1 642 . 1 . 1 159 159 TYR CB C 13 37.504 0.3 . 1 . . . . . 159 TYR CB . 50969 1 643 . 1 . 1 159 159 TYR N N 15 130.682 0.3 . 1 . . . . . 159 TYR N . 50969 1 644 . 1 . 1 160 160 ILE H H 1 9.205 0.020 . 1 . . . . . 160 ILE H . 50969 1 645 . 1 . 1 160 160 ILE C C 13 174.957 0.3 . 1 . . . . . 160 ILE C . 50969 1 646 . 1 . 1 160 160 ILE CA C 13 58.650 0.3 . 1 . . . . . 160 ILE CA . 50969 1 647 . 1 . 1 160 160 ILE CB C 13 38.891 0.3 . 1 . . . . . 160 ILE CB . 50969 1 648 . 1 . 1 160 160 ILE N N 15 123.979 0.3 . 1 . . . . . 160 ILE N . 50969 1 649 . 1 . 1 161 161 ALA H H 1 8.359 0.020 . 1 . . . . . 161 ALA H . 50969 1 650 . 1 . 1 161 161 ALA C C 13 176.306 0.3 . 1 . . . . . 161 ALA C . 50969 1 651 . 1 . 1 161 161 ALA CA C 13 49.815 0.3 . 1 . . . . . 161 ALA CA . 50969 1 652 . 1 . 1 161 161 ALA CB C 13 20.386 0.3 . 1 . . . . . 161 ALA CB . 50969 1 653 . 1 . 1 161 161 ALA N N 15 129.348 0.3 . 1 . . . . . 161 ALA N . 50969 1 654 . 1 . 1 162 162 VAL H H 1 8.496 0.020 . 1 . . . . . 162 VAL H . 50969 1 655 . 1 . 1 162 162 VAL C C 13 175.241 0.3 . 1 . . . . . 162 VAL C . 50969 1 656 . 1 . 1 162 162 VAL CA C 13 60.819 0.3 . 1 . . . . . 162 VAL CA . 50969 1 657 . 1 . 1 162 162 VAL CB C 13 35.464 0.3 . 1 . . . . . 162 VAL CB . 50969 1 658 . 1 . 1 162 162 VAL N N 15 119.310 0.3 . 1 . . . . . 162 VAL N . 50969 1 659 . 1 . 1 163 163 ASN H H 1 7.191 0.020 . 1 . . . . . 163 ASN H . 50969 1 660 . 1 . 1 163 163 ASN C C 13 174.214 0.3 . 1 . . . . . 163 ASN C . 50969 1 661 . 1 . 1 163 163 ASN CA C 13 54.453 0.3 . 1 . . . . . 163 ASN CA . 50969 1 662 . 1 . 1 163 163 ASN CB C 13 36.770 0.3 . 1 . . . . . 163 ASN CB . 50969 1 663 . 1 . 1 163 163 ASN N N 15 123.619 0.3 . 1 . . . . . 163 ASN N . 50969 1 664 . 1 . 1 164 164 ASP H H 1 6.963 0.020 . 1 . . . . . 164 ASP H . 50969 1 665 . 1 . 1 164 164 ASP C C 13 175.323 0.3 . 1 . . . . . 164 ASP C . 50969 1 666 . 1 . 1 164 164 ASP CA C 13 53.379 0.3 . 1 . . . . . 164 ASP CA . 50969 1 667 . 1 . 1 164 164 ASP CB C 13 42.837 0.3 . 1 . . . . . 164 ASP CB . 50969 1 668 . 1 . 1 164 164 ASP N N 15 120.553 0.3 . 1 . . . . . 164 ASP N . 50969 1 669 . 1 . 1 165 165 LYS H H 1 8.591 0.020 . 1 . . . . . 165 LYS H . 50969 1 670 . 1 . 1 165 165 LYS C C 13 177.425 0.3 . 1 . . . . . 165 LYS C . 50969 1 671 . 1 . 1 165 165 LYS CA C 13 59.924 0.3 . 1 . . . . . 165 LYS CA . 50969 1 672 . 1 . 1 165 165 LYS CB C 13 32.641 0.3 . 1 . . . . . 165 LYS CB . 50969 1 673 . 1 . 1 165 165 LYS N N 15 129.115 0.3 . 1 . . . . . 165 LYS N . 50969 1 674 . 1 . 1 166 166 ALA H H 1 8.021 0.020 . 1 . . . . . 166 ALA H . 50969 1 675 . 1 . 1 166 166 ALA C C 13 181.142 0.3 . 1 . . . . . 166 ALA C . 50969 1 676 . 1 . 1 166 166 ALA CA C 13 55.092 0.3 . 1 . . . . . 166 ALA CA . 50969 1 677 . 1 . 1 166 166 ALA CB C 13 17.654 0.3 . 1 . . . . . 166 ALA CB . 50969 1 678 . 1 . 1 166 166 ALA N N 15 121.186 0.3 . 1 . . . . . 166 ALA N . 50969 1 679 . 1 . 1 167 167 LEU H H 1 7.898 0.020 . 1 . . . . . 167 LEU H . 50969 1 680 . 1 . 1 167 167 LEU C C 13 178.483 0.3 . 1 . . . . . 167 LEU C . 50969 1 681 . 1 . 1 167 167 LEU CA C 13 58.114 0.3 . 1 . . . . . 167 LEU CA . 50969 1 682 . 1 . 1 167 167 LEU CB C 13 42.022 0.3 . 1 . . . . . 167 LEU CB . 50969 1 683 . 1 . 1 167 167 LEU N N 15 121.366 0.3 . 1 . . . . . 167 LEU N . 50969 1 684 . 1 . 1 168 168 TYR H H 1 8.642 0.020 . 1 . . . . . 168 TYR H . 50969 1 685 . 1 . 1 168 168 TYR C C 13 175.497 0.3 . 1 . . . . . 168 TYR C . 50969 1 686 . 1 . 1 168 168 TYR CA C 13 62.299 0.3 . 1 . . . . . 168 TYR CA . 50969 1 687 . 1 . 1 168 168 TYR CB C 13 38.675 0.3 . 1 . . . . . 168 TYR CB . 50969 1 688 . 1 . 1 168 168 TYR N N 15 119.384 0.3 . 1 . . . . . 168 TYR N . 50969 1 689 . 1 . 1 169 169 GLU H H 1 8.582 0.020 . 1 . . . . . 169 GLU H . 50969 1 690 . 1 . 1 169 169 GLU C C 13 179.298 0.3 . 1 . . . . . 169 GLU C . 50969 1 691 . 1 . 1 169 169 GLU CA C 13 59.367 0.3 . 1 . . . . . 169 GLU CA . 50969 1 692 . 1 . 1 169 169 GLU CB C 13 29.345 0.3 . 1 . . . . . 169 GLU CB . 50969 1 693 . 1 . 1 169 169 GLU N N 15 116.063 0.3 . 1 . . . . . 169 GLU N . 50969 1 694 . 1 . 1 170 170 GLN H H 1 7.803 0.020 . 1 . . . . . 170 GLN H . 50969 1 695 . 1 . 1 170 170 GLN C C 13 177.316 0.3 . 1 . . . . . 170 GLN C . 50969 1 696 . 1 . 1 170 170 GLN CA C 13 58.467 0.3 . 1 . . . . . 170 GLN CA . 50969 1 697 . 1 . 1 170 170 GLN CB C 13 29.073 0.3 . 1 . . . . . 170 GLN CB . 50969 1 698 . 1 . 1 170 170 GLN N N 15 117.929 0.3 . 1 . . . . . 170 GLN N . 50969 1 699 . 1 . 1 171 171 VAL H H 1 8.730 0.020 . 1 . . . . . 171 VAL H . 50969 1 700 . 1 . 1 171 171 VAL C C 13 177.015 0.3 . 1 . . . . . 171 VAL C . 50969 1 701 . 1 . 1 171 171 VAL CA C 13 65.576 0.3 . 1 . . . . . 171 VAL CA . 50969 1 702 . 1 . 1 171 171 VAL CB C 13 30.876 0.3 . 1 . . . . . 171 VAL CB . 50969 1 703 . 1 . 1 171 171 VAL N N 15 119.531 0.3 . 1 . . . . . 171 VAL N . 50969 1 704 . 1 . 1 172 172 VAL H H 1 7.721 0.020 . 1 . . . . . 172 VAL H . 50969 1 705 . 1 . 1 172 172 VAL C C 13 177.525 0.3 . 1 . . . . . 172 VAL C . 50969 1 706 . 1 . 1 172 172 VAL CA C 13 67.556 0.3 . 1 . . . . . 172 VAL CA . 50969 1 707 . 1 . 1 172 172 VAL CB C 13 31.337 0.3 . 1 . . . . . 172 VAL CB . 50969 1 708 . 1 . 1 172 172 VAL N N 15 120.172 0.3 . 1 . . . . . 172 VAL N . 50969 1 709 . 1 . 1 173 173 MET H H 1 7.473 0.020 . 1 . . . . . 173 MET H . 50969 1 710 . 1 . 1 173 173 MET C C 13 178.577 0.3 . 1 . . . . . 173 MET C . 50969 1 711 . 1 . 1 173 173 MET CA C 13 58.841 0.3 . 1 . . . . . 173 MET CA . 50969 1 712 . 1 . 1 173 173 MET CB C 13 32.346 0.3 . 1 . . . . . 173 MET CB . 50969 1 713 . 1 . 1 173 173 MET N N 15 117.258 0.3 . 1 . . . . . 173 MET N . 50969 1 714 . 1 . 1 174 174 ASP H H 1 8.745 0.020 . 1 . . . . . 174 ASP H . 50969 1 715 . 1 . 1 174 174 ASP C C 13 178.559 0.3 . 1 . . . . . 174 ASP C . 50969 1 716 . 1 . 1 174 174 ASP CA C 13 57.081 0.3 . 1 . . . . . 174 ASP CA . 50969 1 717 . 1 . 1 174 174 ASP CB C 13 40.913 0.3 . 1 . . . . . 174 ASP CB . 50969 1 718 . 1 . 1 174 174 ASP N N 15 118.955 0.3 . 1 . . . . . 174 ASP N . 50969 1 719 . 1 . 1 175 175 TYR H H 1 8.589 0.020 . 1 . . . . . 175 TYR H . 50969 1 720 . 1 . 1 175 175 TYR C C 13 177.855 0.3 . 1 . . . . . 175 TYR C . 50969 1 721 . 1 . 1 175 175 TYR CA C 13 61.913 0.3 . 1 . . . . . 175 TYR CA . 50969 1 722 . 1 . 1 175 175 TYR CB C 13 38.635 0.3 . 1 . . . . . 175 TYR CB . 50969 1 723 . 1 . 1 175 175 TYR N N 15 121.814 0.3 . 1 . . . . . 175 TYR N . 50969 1 724 . 1 . 1 176 176 LEU H H 1 8.233 0.020 . 1 . . . . . 176 LEU H . 50969 1 725 . 1 . 1 176 176 LEU C C 13 174.774 0.3 . 1 . . . . . 176 LEU C . 50969 1 726 . 1 . 1 176 176 LEU CA C 13 56.946 0.3 . 1 . . . . . 176 LEU CA . 50969 1 727 . 1 . 1 176 176 LEU CB C 13 41.795 0.3 . 1 . . . . . 176 LEU CB . 50969 1 728 . 1 . 1 176 176 LEU N N 15 118.457 0.3 . 1 . . . . . 176 LEU N . 50969 1 729 . 1 . 1 177 177 ASP H H 1 8.149 0.020 . 1 . . . . . 177 ASP H . 50969 1 730 . 1 . 1 177 177 ASP C C 13 176.620 0.3 . 1 . . . . . 177 ASP C . 50969 1 731 . 1 . 1 177 177 ASP CA C 13 55.524 0.3 . 1 . . . . . 177 ASP CA . 50969 1 732 . 1 . 1 177 177 ASP CB C 13 41.248 0.3 . 1 . . . . . 177 ASP CB . 50969 1 733 . 1 . 1 177 177 ASP N N 15 118.282 0.3 . 1 . . . . . 177 ASP N . 50969 1 734 . 1 . 1 178 178 ASN H H 1 7.456 0.020 . 1 . . . . . 178 ASN H . 50969 1 735 . 1 . 1 178 178 ASN C C 13 173.935 0.3 . 1 . . . . . 178 ASN C . 50969 1 736 . 1 . 1 178 178 ASN CA C 13 53.334 0.3 . 1 . . . . . 178 ASN CA . 50969 1 737 . 1 . 1 178 178 ASN CB C 13 39.719 0.3 . 1 . . . . . 178 ASN CB . 50969 1 738 . 1 . 1 178 178 ASN N N 15 116.844 0.3 . 1 . . . . . 178 ASN N . 50969 1 739 . 1 . 1 179 179 LEU H H 1 7.225 0.020 . 1 . . . . . 179 LEU H . 50969 1 740 . 1 . 1 179 179 LEU C C 13 182.626 0.3 . 1 . . . . . 179 LEU C . 50969 1 741 . 1 . 1 179 179 LEU CA C 13 57.049 0.3 . 1 . . . . . 179 LEU CA . 50969 1 742 . 1 . 1 179 179 LEU CB C 13 42.995 0.3 . 1 . . . . . 179 LEU CB . 50969 1 743 . 1 . 1 179 179 LEU N N 15 126.520 0.3 . 1 . . . . . 179 LEU N . 50969 1 stop_ save_