data_50971 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50971 _Entry.Title ; MERS-CoV MD ADPr ; _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 'MERS-CoV macro domain ADPr bound' _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 50971 2 Periklis Charalampous . . . 0000-0002-7188-0573 50971 3 Aikaterini Tsika . C. . 0000-0002-3723-0606 50971 4 Nikolaos Fourkiotis . K. . 0000-0002-5197-4142 50971 5 Georgios Spyroulias . A. . 0000-0003-1799-3312 50971 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' . 50971 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50971 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 511 50971 '15N chemical shifts' 170 50971 '1H chemical shifts' 170 50971 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' 50971 1 . . 2021-11-03 2021-06-11 original author 'original release' 50971 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50969 'SARS-CoV macro domain bound to ADPr' 50971 BMRB 50970 'MERS-CoV macro domain free state' 50971 BMRB 50993 'SARS-CoV macro domain in the free state' 50971 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50971 _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. . . 50971 1 2 Nikolaos Fourkiotis . K. . . 50971 1 3 Periklis Charalampous . . . . 50971 1 4 Angelo Gallo . . . . 50971 1 5 Georgios Spyroulias . A. . . 50971 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ADPr 50971 1 Coronaviruses 50971 1 MERS-CoV 50971 1 SARS-CoV 50971 1 'Solution NMR' 50971 1 'macro domains' 50971 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50971 _Assembly.ID 1 _Assembly.Name 'MERS-CoV MD 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 . _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 'MERS-CoV MD' 1 $entity_1 . . yes native no no . . . 50971 1 2 Ligand 2 $entity_APR . . no native no no . . . 50971 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' 50971 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'De marylation activity, Viral Macro Domain' 50971 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50971 _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 ; MNVDPLSNFEHKVITECVTI VLGDAIQVAKCYGESVLVNA ANTHLKHGGGIAGAINAASK GAVQKESDEYILAKGPLQVG DSVLLQGHSLAKNILHVVGP DARAKQDVSLLSKCYKAMNA YPLVVTPLVSAGIFGVKPAV SFDYLIREAKTRVLVVVNSQ DVYKSLTIVDIPQLELEHHH HHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'M 1 start of the assigned sequence but not in the native sequence' _Entity.Polymer_author_seq_details ; The native sequence starts at N2, and the native number is N254. At the C-terminal we have LELEHHHHHH that is the his tag not cleaved. ; _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 183 _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 'De marylation activity, Viral Macro Domain' 50971 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 . 50971 1 2 . ASN . 50971 1 3 . VAL . 50971 1 4 . ASP . 50971 1 5 . PRO . 50971 1 6 . LEU . 50971 1 7 . SER . 50971 1 8 . ASN . 50971 1 9 . PHE . 50971 1 10 . GLU . 50971 1 11 . HIS . 50971 1 12 . LYS . 50971 1 13 . VAL . 50971 1 14 . ILE . 50971 1 15 . THR . 50971 1 16 . GLU . 50971 1 17 . CYS . 50971 1 18 . VAL . 50971 1 19 . THR . 50971 1 20 . ILE . 50971 1 21 . VAL . 50971 1 22 . LEU . 50971 1 23 . GLY . 50971 1 24 . ASP . 50971 1 25 . ALA . 50971 1 26 . ILE . 50971 1 27 . GLN . 50971 1 28 . VAL . 50971 1 29 . ALA . 50971 1 30 . LYS . 50971 1 31 . CYS . 50971 1 32 . TYR . 50971 1 33 . GLY . 50971 1 34 . GLU . 50971 1 35 . SER . 50971 1 36 . VAL . 50971 1 37 . LEU . 50971 1 38 . VAL . 50971 1 39 . ASN . 50971 1 40 . ALA . 50971 1 41 . ALA . 50971 1 42 . ASN . 50971 1 43 . THR . 50971 1 44 . HIS . 50971 1 45 . LEU . 50971 1 46 . LYS . 50971 1 47 . HIS . 50971 1 48 . GLY . 50971 1 49 . GLY . 50971 1 50 . GLY . 50971 1 51 . ILE . 50971 1 52 . ALA . 50971 1 53 . GLY . 50971 1 54 . ALA . 50971 1 55 . ILE . 50971 1 56 . ASN . 50971 1 57 . ALA . 50971 1 58 . ALA . 50971 1 59 . SER . 50971 1 60 . LYS . 50971 1 61 . GLY . 50971 1 62 . ALA . 50971 1 63 . VAL . 50971 1 64 . GLN . 50971 1 65 . LYS . 50971 1 66 . GLU . 50971 1 67 . SER . 50971 1 68 . ASP . 50971 1 69 . GLU . 50971 1 70 . TYR . 50971 1 71 . ILE . 50971 1 72 . LEU . 50971 1 73 . ALA . 50971 1 74 . LYS . 50971 1 75 . GLY . 50971 1 76 . PRO . 50971 1 77 . LEU . 50971 1 78 . GLN . 50971 1 79 . VAL . 50971 1 80 . GLY . 50971 1 81 . ASP . 50971 1 82 . SER . 50971 1 83 . VAL . 50971 1 84 . LEU . 50971 1 85 . LEU . 50971 1 86 . GLN . 50971 1 87 . GLY . 50971 1 88 . HIS . 50971 1 89 . SER . 50971 1 90 . LEU . 50971 1 91 . ALA . 50971 1 92 . LYS . 50971 1 93 . ASN . 50971 1 94 . ILE . 50971 1 95 . LEU . 50971 1 96 . HIS . 50971 1 97 . VAL . 50971 1 98 . VAL . 50971 1 99 . GLY . 50971 1 100 . PRO . 50971 1 101 . ASP . 50971 1 102 . ALA . 50971 1 103 . ARG . 50971 1 104 . ALA . 50971 1 105 . LYS . 50971 1 106 . GLN . 50971 1 107 . ASP . 50971 1 108 . VAL . 50971 1 109 . SER . 50971 1 110 . LEU . 50971 1 111 . LEU . 50971 1 112 . SER . 50971 1 113 . LYS . 50971 1 114 . CYS . 50971 1 115 . TYR . 50971 1 116 . LYS . 50971 1 117 . ALA . 50971 1 118 . MET . 50971 1 119 . ASN . 50971 1 120 . ALA . 50971 1 121 . TYR . 50971 1 122 . PRO . 50971 1 123 . LEU . 50971 1 124 . VAL . 50971 1 125 . VAL . 50971 1 126 . THR . 50971 1 127 . PRO . 50971 1 128 . LEU . 50971 1 129 . VAL . 50971 1 130 . SER . 50971 1 131 . ALA . 50971 1 132 . GLY . 50971 1 133 . ILE . 50971 1 134 . PHE . 50971 1 135 . GLY . 50971 1 136 . VAL . 50971 1 137 . LYS . 50971 1 138 . PRO . 50971 1 139 . ALA . 50971 1 140 . VAL . 50971 1 141 . SER . 50971 1 142 . PHE . 50971 1 143 . ASP . 50971 1 144 . TYR . 50971 1 145 . LEU . 50971 1 146 . ILE . 50971 1 147 . ARG . 50971 1 148 . GLU . 50971 1 149 . ALA . 50971 1 150 . LYS . 50971 1 151 . THR . 50971 1 152 . ARG . 50971 1 153 . VAL . 50971 1 154 . LEU . 50971 1 155 . VAL . 50971 1 156 . VAL . 50971 1 157 . VAL . 50971 1 158 . ASN . 50971 1 159 . SER . 50971 1 160 . GLN . 50971 1 161 . ASP . 50971 1 162 . VAL . 50971 1 163 . TYR . 50971 1 164 . LYS . 50971 1 165 . SER . 50971 1 166 . LEU . 50971 1 167 . THR . 50971 1 168 . ILE . 50971 1 169 . VAL . 50971 1 170 . ASP . 50971 1 171 . ILE . 50971 1 172 . PRO . 50971 1 173 . GLN . 50971 1 174 . LEU . 50971 1 175 . GLU . 50971 1 176 . LEU . 50971 1 177 . GLU . 50971 1 178 . HIS . 50971 1 179 . HIS . 50971 1 180 . HIS . 50971 1 181 . HIS . 50971 1 182 . HIS . 50971 1 183 . HIS . 50971 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 50971 1 . ASN 2 2 50971 1 . VAL 3 3 50971 1 . ASP 4 4 50971 1 . PRO 5 5 50971 1 . LEU 6 6 50971 1 . SER 7 7 50971 1 . ASN 8 8 50971 1 . PHE 9 9 50971 1 . GLU 10 10 50971 1 . HIS 11 11 50971 1 . LYS 12 12 50971 1 . VAL 13 13 50971 1 . ILE 14 14 50971 1 . THR 15 15 50971 1 . GLU 16 16 50971 1 . CYS 17 17 50971 1 . VAL 18 18 50971 1 . THR 19 19 50971 1 . ILE 20 20 50971 1 . VAL 21 21 50971 1 . LEU 22 22 50971 1 . GLY 23 23 50971 1 . ASP 24 24 50971 1 . ALA 25 25 50971 1 . ILE 26 26 50971 1 . GLN 27 27 50971 1 . VAL 28 28 50971 1 . ALA 29 29 50971 1 . LYS 30 30 50971 1 . CYS 31 31 50971 1 . TYR 32 32 50971 1 . GLY 33 33 50971 1 . GLU 34 34 50971 1 . SER 35 35 50971 1 . VAL 36 36 50971 1 . LEU 37 37 50971 1 . VAL 38 38 50971 1 . ASN 39 39 50971 1 . ALA 40 40 50971 1 . ALA 41 41 50971 1 . ASN 42 42 50971 1 . THR 43 43 50971 1 . HIS 44 44 50971 1 . LEU 45 45 50971 1 . LYS 46 46 50971 1 . HIS 47 47 50971 1 . GLY 48 48 50971 1 . GLY 49 49 50971 1 . GLY 50 50 50971 1 . ILE 51 51 50971 1 . ALA 52 52 50971 1 . GLY 53 53 50971 1 . ALA 54 54 50971 1 . ILE 55 55 50971 1 . ASN 56 56 50971 1 . ALA 57 57 50971 1 . ALA 58 58 50971 1 . SER 59 59 50971 1 . LYS 60 60 50971 1 . GLY 61 61 50971 1 . ALA 62 62 50971 1 . VAL 63 63 50971 1 . GLN 64 64 50971 1 . LYS 65 65 50971 1 . GLU 66 66 50971 1 . SER 67 67 50971 1 . ASP 68 68 50971 1 . GLU 69 69 50971 1 . TYR 70 70 50971 1 . ILE 71 71 50971 1 . LEU 72 72 50971 1 . ALA 73 73 50971 1 . LYS 74 74 50971 1 . GLY 75 75 50971 1 . PRO 76 76 50971 1 . LEU 77 77 50971 1 . GLN 78 78 50971 1 . VAL 79 79 50971 1 . GLY 80 80 50971 1 . ASP 81 81 50971 1 . SER 82 82 50971 1 . VAL 83 83 50971 1 . LEU 84 84 50971 1 . LEU 85 85 50971 1 . GLN 86 86 50971 1 . GLY 87 87 50971 1 . HIS 88 88 50971 1 . SER 89 89 50971 1 . LEU 90 90 50971 1 . ALA 91 91 50971 1 . LYS 92 92 50971 1 . ASN 93 93 50971 1 . ILE 94 94 50971 1 . LEU 95 95 50971 1 . HIS 96 96 50971 1 . VAL 97 97 50971 1 . VAL 98 98 50971 1 . GLY 99 99 50971 1 . PRO 100 100 50971 1 . ASP 101 101 50971 1 . ALA 102 102 50971 1 . ARG 103 103 50971 1 . ALA 104 104 50971 1 . LYS 105 105 50971 1 . GLN 106 106 50971 1 . ASP 107 107 50971 1 . VAL 108 108 50971 1 . SER 109 109 50971 1 . LEU 110 110 50971 1 . LEU 111 111 50971 1 . SER 112 112 50971 1 . LYS 113 113 50971 1 . CYS 114 114 50971 1 . TYR 115 115 50971 1 . LYS 116 116 50971 1 . ALA 117 117 50971 1 . MET 118 118 50971 1 . ASN 119 119 50971 1 . ALA 120 120 50971 1 . TYR 121 121 50971 1 . PRO 122 122 50971 1 . LEU 123 123 50971 1 . VAL 124 124 50971 1 . VAL 125 125 50971 1 . THR 126 126 50971 1 . PRO 127 127 50971 1 . LEU 128 128 50971 1 . VAL 129 129 50971 1 . SER 130 130 50971 1 . ALA 131 131 50971 1 . GLY 132 132 50971 1 . ILE 133 133 50971 1 . PHE 134 134 50971 1 . GLY 135 135 50971 1 . VAL 136 136 50971 1 . LYS 137 137 50971 1 . PRO 138 138 50971 1 . ALA 139 139 50971 1 . VAL 140 140 50971 1 . SER 141 141 50971 1 . PHE 142 142 50971 1 . ASP 143 143 50971 1 . TYR 144 144 50971 1 . LEU 145 145 50971 1 . ILE 146 146 50971 1 . ARG 147 147 50971 1 . GLU 148 148 50971 1 . ALA 149 149 50971 1 . LYS 150 150 50971 1 . THR 151 151 50971 1 . ARG 152 152 50971 1 . VAL 153 153 50971 1 . LEU 154 154 50971 1 . VAL 155 155 50971 1 . VAL 156 156 50971 1 . VAL 157 157 50971 1 . ASN 158 158 50971 1 . SER 159 159 50971 1 . GLN 160 160 50971 1 . ASP 161 161 50971 1 . VAL 162 162 50971 1 . TYR 163 163 50971 1 . LYS 164 164 50971 1 . SER 165 165 50971 1 . LEU 166 166 50971 1 . THR 167 167 50971 1 . ILE 168 168 50971 1 . VAL 169 169 50971 1 . ASP 170 170 50971 1 . ILE 171 171 50971 1 . PRO 172 172 50971 1 . GLN 173 173 50971 1 . LEU 174 174 50971 1 . GLU 175 175 50971 1 . LEU 176 176 50971 1 . GLU 177 177 50971 1 . HIS 178 178 50971 1 . HIS 179 179 50971 1 . HIS 180 180 50971 1 . HIS 181 181 50971 1 . HIS 182 182 50971 1 . HIS 183 183 50971 1 stop_ save_ save_entity_APR _Entity.Sf_category entity _Entity.Sf_framecode entity_APR _Entity.Entry_ID 50971 _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 50971 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 50971 2 APR 'Three letter code' 50971 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 50971 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 50971 _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 . 1335626 organism . 'betacoronaviruses HCoV' MERS-CoV . . Viruses . Betacoronavirus MERS-CoV . . . . . . . . . . . . . 50971 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 50971 _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 . . pET20b(+) . . . 50971 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 50971 _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 50971 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 50971 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 50971 APR O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)OP(=O)(O)OCC4OC(O)C(O)C4O SMILES ACDLabs 10.04 50971 APR SRNWOUGRCWSEMX-KEOHHSTQSA-N InChIKey InChI 1.03 50971 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 50971 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 50971 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 50971 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 50971 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 . 50971 APR C2 C2 C2 C2 . C . . N 0 . . . 1 Y N . . . . 58.333 . 20.780 . 2.780 . 1.265 -1.622 8.731 2 . 50971 APR N3 N3 N3 N3 . N . . N 0 . . . 1 Y N . . . . 58.815 . 19.783 . 3.523 . 0.592 -1.418 7.618 3 . 50971 APR C4 C4 C4 C4 . C . . N 0 . . . 1 Y N . . . . 58.161 . 19.655 . 4.774 . 0.984 -0.493 6.749 4 . 50971 APR C5 C5 C5 C5 . C . . N 0 . . . 1 Y N . . . . 57.100 . 20.441 . 5.267 . 2.128 0.271 7.035 5 . 50971 APR C6 C6 C6 C6 . C . . N 0 . . . 1 Y N . . . . 56.684 . 21.562 . 4.396 . 2.816 0.012 8.233 6 . 50971 APR N6 N6 N6 N6 . N . . N 0 . . . 1 N N . . . . 55.837 . 22.531 . 4.767 . 3.952 0.730 8.566 7 . 50971 APR N7 N7 N7 N7 . N . . N 0 . . . 1 Y N . . . . 56.714 . 19.987 . 6.521 . 2.307 1.124 5.999 8 . 50971 APR C8 C8 C8 C8 . C . . N 0 . . . 1 Y N . . . . 57.592 . 19.016 . 6.814 . 1.365 0.943 5.120 9 . 50971 APR N9 N9 N9 N9 . N . . N 0 . . . 1 Y N . . . . 58.523 . 18.831 . 5.825 . 0.523 -0.044 5.537 10 . 50971 APR C1' C1' C1' C1* . C . . R 0 . . . 1 N N . . . . 59.925 . 18.013 . 5.799 . -0.656 -0.537 4.822 11 . 50971 APR C2' C2' C2' C2* . C . . R 0 . . . 1 N N . . . . 60.873 . 18.577 . 6.883 . -1.902 0.290 5.207 12 . 50971 APR O2' O2' O2' O2* . O . . N 0 . . . 1 N N . . . . 62.159 . 18.740 . 6.323 . -2.672 -0.385 6.202 13 . 50971 APR C3' C3' C3' C3* . C . . S 0 . . . 1 N N . . . . 60.931 . 17.488 . 8.019 . -2.700 0.400 3.886 14 . 50971 APR O3' O3' O3' O3* . O . . N 0 . . . 1 N N . . . . 62.274 . 17.237 . 8.416 . -3.986 -0.206 4.025 15 . 50971 APR O4' O4' O4' O4* . O . . N 0 . . . 1 N N . . . . 59.714 . 16.695 . 6.161 . -0.502 -0.338 3.400 16 . 50971 APR C4' C4' C4' C4* . C . . R 0 . . . 1 N N . . . . 60.320 . 16.270 . 7.470 . -1.842 -0.377 2.863 17 . 50971 APR C5' C5' C5' C5* . C . . N 0 . . . 1 N N . . . . 59.249 . 15.847 . 8.393 . -1.888 0.307 1.496 18 . 50971 APR O5' O5' O5' O5* . O . . N 0 . . . 1 N N . . . . 58.071 . 15.548 . 7.636 . -1.032 -0.386 0.586 19 . 50971 APR PA PA PA PA . P . . S 0 . . . 1 N N . . . . 56.778 . 15.038 . 8.330 . -1.129 0.384 -0.823 20 . 50971 APR O1A O1A O1A O1A . O . . N 0 . . . 1 N N . . . . 56.709 . 13.669 . 8.178 . -0.686 1.786 -0.651 21 . 50971 APR O2A O2A O2A O2A . O . . N 0 . . . 1 N N . . . . 55.711 . 15.657 . 7.705 . -2.652 0.362 -1.343 22 . 50971 APR O3A O3A O3A O3A . O . . N 0 . . . 1 N N . . . . 56.727 . 15.443 . 9.983 . -0.183 -0.348 -1.901 23 . 50971 APR PB PB PB PB . P . . R 0 . . . 1 N N . . . . 56.585 . 16.854 . 10.752 . -0.328 0.470 -3.280 24 . 50971 APR O1B O1B O1B O1B . O . . N 0 . . . 1 N N . . . . 57.185 . 17.940 . 9.929 . 0.101 1.871 -3.069 25 . 50971 APR O2B O2B O2B O2B . O . . N 0 . . . 1 N N . . . . 57.257 . 16.795 . 12.071 . -1.865 0.447 -3.758 26 . 50971 APR O5D O5D O5D RO5* . O . . N 0 . . . 1 N N . . . . 54.938 . 17.195 . 10.904 . 0.595 -0.210 -4.408 27 . 50971 APR C5D C5D C5D RC5* . C . . N 0 . . . 1 N N . . . . 54.343 . 16.628 . 12.167 . 0.423 0.556 -5.601 28 . 50971 APR O4D O4D O4D RO4* . O . . N 0 . . . 1 N N . . . . 54.107 . 19.129 . 12.819 . 0.853 -1.385 -6.996 29 . 50971 APR O1D O1D O1D RO1* . O . . N 0 . . . 1 N N . . . . 52.862 . 20.438 . 11.386 . 0.208 -2.680 -8.863 30 . 50971 APR C1D C1D C1D RC1* . C . . R 0 . . . 1 N N . . . . 52.834 . 19.759 . 12.610 . 1.030 -1.602 -8.412 31 . 50971 APR O2D O2D O2D RO2* . O . . N 0 . . . 1 N N . . . . 50.542 . 19.075 . 13.137 . 1.185 -0.064 -10.319 32 . 50971 APR C2D C2D C2D RC2* . C . . R 0 . . . 1 N N . . . . 51.779 . 18.629 . 12.553 . 0.574 -0.261 -9.042 33 . 50971 APR O3D O3D O3D RO3* . O . . N 0 . . . 1 N N . . . . 51.951 . 17.595 . 14.816 . 2.341 1.326 -8.446 34 . 50971 APR C3D C3D C3D RC3* . C . . S 0 . . . 1 N N . . . . 52.364 . 17.465 . 13.367 . 1.096 0.775 -8.014 35 . 50971 APR C4D C4D C4D RC4* . C . . R 0 . . . 1 N N . . . . 53.842 . 17.623 . 13.261 . 1.279 -0.041 -6.720 36 . 50971 APR H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . 58.826 . 20.870 . 1.797 . 0.918 -2.381 9.417 37 . 50971 APR H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . 55.391 . 22.448 . 5.680 . 4.416 0.544 9.397 38 . 50971 APR H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . 55.118 . 22.640 . 4.051 . 4.286 1.415 7.966 39 . 50971 APR H8 H8 H8 H8 . H . . N 0 . . . 1 N N . . . . 57.553 . 18.439 . 7.753 . 1.265 1.493 4.196 40 . 50971 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 . 50971 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 . 50971 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 . 50971 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 . 50971 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 . 50971 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 . 50971 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 . 50971 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 . 50971 APR HOA2 HOA2 HOA2 2HOA . H . . N 0 . . . 0 N N . . . . 54.920 . 15.345 . 8.129 . -2.901 -0.566 -1.442 49 . 50971 APR HOB2 HOB2 HOB2 2HOB . H . . N 0 . . . 0 N N . . . . 57.173 . 17.625 . 12.523 . -2.105 -0.480 -3.884 50 . 50971 APR H5R1 H5R1 H5R1 1H5R . H . . N 0 . . . 0 N N . . . . 53.512 . 15.935 . 11.898 . -0.625 0.539 -5.897 51 . 50971 APR H5R2 H5R2 H5R2 2H5R . H . . N 0 . . . 0 N N . . . . 55.071 . 15.919 . 12.626 . 0.732 1.586 -5.418 52 . 50971 APR HOR1 HOR1 HOR1 1HOR . H . . N 0 . . . 0 N N . . . . 52.019 . 20.854 . 11.247 . 0.495 -3.469 -8.385 53 . 50971 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 . 50971 APR HOR2 HOR2 HOR2 2HOR . H . . N 0 . . . 0 N N . . . . 49.894 . 18.381 . 13.102 . 0.892 -0.792 -10.884 55 . 50971 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 . 50971 APR HOR3 HOR3 HOR3 3HOR . H . . N 0 . . . 0 N N . . . . 52.312 . 16.875 . 15.319 . 2.172 1.772 -9.288 57 . 50971 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 . 50971 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 . 50971 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 . 50971 APR 2 . DOUB N1 C6 Y N 2 . 50971 APR 3 . DOUB C2 N3 Y N 3 . 50971 APR 4 . SING C2 H2 N N 4 . 50971 APR 5 . SING N3 C4 Y N 5 . 50971 APR 6 . DOUB C4 C5 Y N 6 . 50971 APR 7 . SING C4 N9 Y N 7 . 50971 APR 8 . SING C5 C6 Y N 8 . 50971 APR 9 . SING C5 N7 Y N 9 . 50971 APR 10 . SING C6 N6 N N 10 . 50971 APR 11 . SING N6 H61 N N 11 . 50971 APR 12 . SING N6 H62 N N 12 . 50971 APR 13 . DOUB N7 C8 Y N 13 . 50971 APR 14 . SING C8 N9 Y N 14 . 50971 APR 15 . SING C8 H8 N N 15 . 50971 APR 16 . SING N9 C1' N N 16 . 50971 APR 17 . SING C1' C2' N N 17 . 50971 APR 18 . SING C1' O4' N N 18 . 50971 APR 19 . SING C1' H'1 N N 19 . 50971 APR 20 . SING C2' O2' N N 20 . 50971 APR 21 . SING C2' C3' N N 21 . 50971 APR 22 . SING C2' H'2 N N 22 . 50971 APR 23 . SING O2' HO'2 N N 23 . 50971 APR 24 . SING C3' O3' N N 24 . 50971 APR 25 . SING C3' C4' N N 25 . 50971 APR 26 . SING C3' H'3 N N 26 . 50971 APR 27 . SING O3' HO'3 N N 27 . 50971 APR 28 . SING O4' C4' N N 28 . 50971 APR 29 . SING C4' C5' N N 29 . 50971 APR 30 . SING C4' H'4 N N 30 . 50971 APR 31 . SING C5' O5' N N 31 . 50971 APR 32 . SING C5' H5'1 N N 32 . 50971 APR 33 . SING C5' H5'2 N N 33 . 50971 APR 34 . SING O5' PA N N 34 . 50971 APR 35 . DOUB PA O1A N N 35 . 50971 APR 36 . SING PA O2A N N 36 . 50971 APR 37 . SING PA O3A N N 37 . 50971 APR 38 . SING O2A HOA2 N N 38 . 50971 APR 39 . SING O3A PB N N 39 . 50971 APR 40 . DOUB PB O1B N N 40 . 50971 APR 41 . SING PB O2B N N 41 . 50971 APR 42 . SING PB O5D N N 42 . 50971 APR 43 . SING O2B HOB2 N N 43 . 50971 APR 44 . SING O5D C5D N N 44 . 50971 APR 45 . SING C5D C4D N N 45 . 50971 APR 46 . SING C5D H5R1 N N 46 . 50971 APR 47 . SING C5D H5R2 N N 47 . 50971 APR 48 . SING O4D C1D N N 48 . 50971 APR 49 . SING O4D C4D N N 49 . 50971 APR 50 . SING O1D C1D N N 50 . 50971 APR 51 . SING O1D HOR1 N N 51 . 50971 APR 52 . SING C1D C2D N N 52 . 50971 APR 53 . SING C1D HR'1 N N 53 . 50971 APR 54 . SING O2D C2D N N 54 . 50971 APR 55 . SING O2D HOR2 N N 55 . 50971 APR 56 . SING C2D C3D N N 56 . 50971 APR 57 . SING C2D HR'2 N N 57 . 50971 APR 58 . SING O3D C3D N N 58 . 50971 APR 59 . SING O3D HOR3 N N 59 . 50971 APR 60 . SING C3D C4D N N 60 . 50971 APR 61 . SING C3D HR'3 N N 61 . 50971 APR 62 . SING C4D HR'4 N N 62 . 50971 APR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50971 _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 'MERS-CoV MD' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 50971 1 2 ADPr 'natural abundance' . . . . . . 6 . . mM . . . . 50971 1 3 D2O [U-2H] . . . . . . 10 . . % . . . . 50971 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 50971 1 5 DSS 'natural abundance' . . . . . . 0.25 . . mM . . . . 50971 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 50971 1 7 EDTA 'natural abundance' . . . . . . 2 . . mM . . . . 50971 1 8 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 50971 1 9 'sodium azide' 'natural abundance' . . . . . . 2 . . mM . . . . 50971 1 10 'protease inhibitor SIGMA' 'natural abundance' . . . . . . 1 . . % . . . . 50971 1 11 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 50971 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 50971 _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 50971 1 pH 7 . pH 50971 1 pressure 1 . atm 50971 1 temperature 298 . K 50971 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50971 _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 . 50971 1 processing . 50971 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50971 _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' . 50971 2 'peak picking' . 50971 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 50971 _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 50971 _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 . . . . . . . . . . . . . . . . . 50971 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 6 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 7 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 1 8 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50971 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 50971 _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 . . . . . 50971 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 50971 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50971 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 50971 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assigned chemical shifts' _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' . . . 50971 1 4 '3D HN(CA)CO' . . . 50971 1 7 '3D CBCACONH' . . . 50971 1 8 '3D CBCANH' . . . 50971 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 . . 50971 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 ASN C C 13 174.808 0.3 . 1 . . . . . 2 ASN C . 50971 1 2 . 1 . 1 2 2 ASN CA C 13 53.423 0.3 . 1 . . . . . 2 ASN CA . 50971 1 3 . 1 . 1 2 2 ASN CB C 13 39.048 0.3 . 1 . . . . . 2 ASN CB . 50971 1 4 . 1 . 1 3 3 VAL H H 1 8.227 0.020 . 1 . . . . . 3 VAL H . 50971 1 5 . 1 . 1 3 3 VAL C C 13 175.534 0.3 . 1 . . . . . 3 VAL C . 50971 1 6 . 1 . 1 3 3 VAL CA C 13 62.113 0.3 . 1 . . . . . 3 VAL CA . 50971 1 7 . 1 . 1 3 3 VAL CB C 13 32.944 0.3 . 1 . . . . . 3 VAL CB . 50971 1 8 . 1 . 1 3 3 VAL N N 15 120.855 0.3 . 1 . . . . . 3 VAL N . 50971 1 9 . 1 . 1 4 4 ASP H H 1 8.537 0.020 . 1 . . . . . 4 ASP H . 50971 1 10 . 1 . 1 4 4 ASP CA C 13 51.844 0.3 . 1 . . . . . 4 ASP CA . 50971 1 11 . 1 . 1 4 4 ASP CB C 13 42.038 0.3 . 1 . . . . . 4 ASP CB . 50971 1 12 . 1 . 1 4 4 ASP N N 15 125.943 0.3 . 1 . . . . . 4 ASP N . 50971 1 13 . 1 . 1 5 5 PRO C C 13 178.139 0.3 . 1 . . . . . 5 PRO C . 50971 1 14 . 1 . 1 5 5 PRO CA C 13 65.000 0.3 . 1 . . . . . 5 PRO CA . 50971 1 15 . 1 . 1 5 5 PRO CB C 13 31.920 0.3 . 1 . . . . . 5 PRO CB . 50971 1 16 . 1 . 1 6 6 LEU H H 1 8.038 0.020 . 1 . . . . . 6 LEU H . 50971 1 17 . 1 . 1 6 6 LEU C C 13 177.723 0.3 . 1 . . . . . 6 LEU C . 50971 1 18 . 1 . 1 6 6 LEU CA C 13 56.087 0.3 . 1 . . . . . 6 LEU CA . 50971 1 19 . 1 . 1 6 6 LEU CB C 13 40.305 0.3 . 1 . . . . . 6 LEU CB . 50971 1 20 . 1 . 1 6 6 LEU N N 15 115.229 0.3 . 1 . . . . . 6 LEU N . 50971 1 21 . 1 . 1 7 7 SER H H 1 7.929 0.020 . 1 . . . . . 7 SER H . 50971 1 22 . 1 . 1 7 7 SER C C 13 175.055 0.3 . 1 . . . . . 7 SER C . 50971 1 23 . 1 . 1 7 7 SER CA C 13 61.423 0.3 . 1 . . . . . 7 SER CA . 50971 1 24 . 1 . 1 7 7 SER CB C 13 63.540 0.3 . 1 . . . . . 7 SER CB . 50971 1 25 . 1 . 1 7 7 SER N N 15 113.275 0.3 . 1 . . . . . 7 SER N . 50971 1 26 . 1 . 1 8 8 ASN H H 1 7.508 0.020 . 1 . . . . . 8 ASN H . 50971 1 27 . 1 . 1 8 8 ASN C C 13 173.724 0.3 . 1 . . . . . 8 ASN C . 50971 1 28 . 1 . 1 8 8 ASN CA C 13 53.667 0.3 . 1 . . . . . 8 ASN CA . 50971 1 29 . 1 . 1 8 8 ASN CB C 13 39.184 0.3 . 1 . . . . . 8 ASN CB . 50971 1 30 . 1 . 1 8 8 ASN N N 15 116.199 0.3 . 1 . . . . . 8 ASN N . 50971 1 31 . 1 . 1 9 9 PHE H H 1 7.901 0.020 . 1 . . . . . 9 PHE H . 50971 1 32 . 1 . 1 9 9 PHE C C 13 176.108 0.3 . 1 . . . . . 9 PHE C . 50971 1 33 . 1 . 1 9 9 PHE CA C 13 56.570 0.3 . 1 . . . . . 9 PHE CA . 50971 1 34 . 1 . 1 9 9 PHE CB C 13 43.189 0.3 . 1 . . . . . 9 PHE CB . 50971 1 35 . 1 . 1 9 9 PHE N N 15 117.486 0.3 . 1 . . . . . 9 PHE N . 50971 1 36 . 1 . 1 10 10 GLU H H 1 9.604 0.020 . 1 . . . . . 10 GLU H . 50971 1 37 . 1 . 1 10 10 GLU C C 13 174.468 0.3 . 1 . . . . . 10 GLU C . 50971 1 38 . 1 . 1 10 10 GLU CA C 13 57.488 0.3 . 1 . . . . . 10 GLU CA . 50971 1 39 . 1 . 1 10 10 GLU CB C 13 28.740 0.3 . 1 . . . . . 10 GLU CB . 50971 1 40 . 1 . 1 10 10 GLU N N 15 129.491 0.3 . 1 . . . . . 10 GLU N . 50971 1 41 . 1 . 1 11 11 HIS H H 1 8.330 0.020 . 1 . . . . . 11 HIS H . 50971 1 42 . 1 . 1 11 11 HIS C C 13 173.352 0.3 . 1 . . . . . 11 HIS C . 50971 1 43 . 1 . 1 11 11 HIS CA C 13 56.216 0.3 . 1 . . . . . 11 HIS CA . 50971 1 44 . 1 . 1 11 11 HIS CB C 13 31.711 0.3 . 1 . . . . . 11 HIS CB . 50971 1 45 . 1 . 1 11 11 HIS N N 15 120.894 0.3 . 1 . . . . . 11 HIS N . 50971 1 46 . 1 . 1 12 12 LYS H H 1 9.159 0.020 . 1 . . . . . 12 LYS H . 50971 1 47 . 1 . 1 12 12 LYS C C 13 175.019 0.3 . 1 . . . . . 12 LYS C . 50971 1 48 . 1 . 1 12 12 LYS CA C 13 55.915 0.3 . 1 . . . . . 12 LYS CA . 50971 1 49 . 1 . 1 12 12 LYS CB C 13 36.660 0.3 . 1 . . . . . 12 LYS CB . 50971 1 50 . 1 . 1 12 12 LYS N N 15 119.242 0.3 . 1 . . . . . 12 LYS N . 50971 1 51 . 1 . 1 13 13 VAL H H 1 8.946 0.020 . 1 . . . . . 13 VAL H . 50971 1 52 . 1 . 1 13 13 VAL C C 13 175.667 0.3 . 1 . . . . . 13 VAL C . 50971 1 53 . 1 . 1 13 13 VAL CA C 13 64.260 0.3 . 1 . . . . . 13 VAL CA . 50971 1 54 . 1 . 1 13 13 VAL CB C 13 31.853 0.3 . 1 . . . . . 13 VAL CB . 50971 1 55 . 1 . 1 13 13 VAL N N 15 129.420 0.3 . 1 . . . . . 13 VAL N . 50971 1 56 . 1 . 1 14 14 ILE H H 1 8.807 0.020 . 1 . . . . . 14 ILE H . 50971 1 57 . 1 . 1 14 14 ILE C C 13 176.701 0.3 . 1 . . . . . 14 ILE C . 50971 1 58 . 1 . 1 14 14 ILE CA C 13 60.704 0.3 . 1 . . . . . 14 ILE CA . 50971 1 59 . 1 . 1 14 14 ILE CB C 13 37.297 0.3 . 1 . . . . . 14 ILE CB . 50971 1 60 . 1 . 1 14 14 ILE N N 15 129.562 0.3 . 1 . . . . . 14 ILE N . 50971 1 61 . 1 . 1 15 15 THR H H 1 8.403 0.020 . 1 . . . . . 15 THR H . 50971 1 62 . 1 . 1 15 15 THR C C 13 173.417 0.3 . 1 . . . . . 15 THR C . 50971 1 63 . 1 . 1 15 15 THR CA C 13 58.730 0.3 . 1 . . . . . 15 THR CA . 50971 1 64 . 1 . 1 15 15 THR CB C 13 73.294 0.3 . 1 . . . . . 15 THR CB . 50971 1 65 . 1 . 1 15 15 THR N N 15 109.507 0.3 . 1 . . . . . 15 THR N . 50971 1 66 . 1 . 1 16 16 GLU H H 1 8.951 0.020 . 1 . . . . . 16 GLU H . 50971 1 67 . 1 . 1 16 16 GLU C C 13 177.080 0.3 . 1 . . . . . 16 GLU C . 50971 1 68 . 1 . 1 16 16 GLU CA C 13 59.012 0.3 . 1 . . . . . 16 GLU CA . 50971 1 69 . 1 . 1 16 16 GLU CB C 13 28.887 0.3 . 1 . . . . . 16 GLU CB . 50971 1 70 . 1 . 1 16 16 GLU N N 15 116.489 0.3 . 1 . . . . . 16 GLU N . 50971 1 71 . 1 . 1 17 17 CYS H H 1 7.706 0.020 . 1 . . . . . 17 CYS H . 50971 1 72 . 1 . 1 17 17 CYS C C 13 173.147 0.3 . 1 . . . . . 17 CYS C . 50971 1 73 . 1 . 1 17 17 CYS CA C 13 61.257 0.3 . 1 . . . . . 17 CYS CA . 50971 1 74 . 1 . 1 17 17 CYS CB C 13 30.449 0.3 . 1 . . . . . 17 CYS CB . 50971 1 75 . 1 . 1 17 17 CYS N N 15 113.213 0.3 . 1 . . . . . 17 CYS N . 50971 1 76 . 1 . 1 18 18 VAL H H 1 7.386 0.020 . 1 . . . . . 18 VAL H . 50971 1 77 . 1 . 1 18 18 VAL C C 13 174.800 0.3 . 1 . . . . . 18 VAL C . 50971 1 78 . 1 . 1 18 18 VAL CA C 13 62.791 0.3 . 1 . . . . . 18 VAL CA . 50971 1 79 . 1 . 1 18 18 VAL CB C 13 33.930 0.3 . 1 . . . . . 18 VAL CB . 50971 1 80 . 1 . 1 18 18 VAL N N 15 119.058 0.3 . 1 . . . . . 18 VAL N . 50971 1 81 . 1 . 1 19 19 THR H H 1 8.426 0.020 . 1 . . . . . 19 THR H . 50971 1 82 . 1 . 1 19 19 THR C C 13 172.196 0.3 . 1 . . . . . 19 THR C . 50971 1 83 . 1 . 1 19 19 THR CA C 13 62.440 0.3 . 1 . . . . . 19 THR CA . 50971 1 84 . 1 . 1 19 19 THR CB C 13 72.221 0.3 . 1 . . . . . 19 THR CB . 50971 1 85 . 1 . 1 19 19 THR N N 15 126.893 0.3 . 1 . . . . . 19 THR N . 50971 1 86 . 1 . 1 20 20 ILE H H 1 9.088 0.020 . 1 . . . . . 20 ILE H . 50971 1 87 . 1 . 1 20 20 ILE C C 13 173.339 0.3 . 1 . . . . . 20 ILE C . 50971 1 88 . 1 . 1 20 20 ILE CA C 13 58.981 0.3 . 1 . . . . . 20 ILE CA . 50971 1 89 . 1 . 1 20 20 ILE CB C 13 41.181 0.3 . 1 . . . . . 20 ILE CB . 50971 1 90 . 1 . 1 20 20 ILE N N 15 126.151 0.3 . 1 . . . . . 20 ILE N . 50971 1 91 . 1 . 1 21 21 VAL H H 1 9.422 0.020 . 1 . . . . . 21 VAL H . 50971 1 92 . 1 . 1 21 21 VAL C C 13 173.212 0.3 . 1 . . . . . 21 VAL C . 50971 1 93 . 1 . 1 21 21 VAL CA C 13 60.858 0.3 . 1 . . . . . 21 VAL CA . 50971 1 94 . 1 . 1 21 21 VAL CB C 13 35.798 0.3 . 1 . . . . . 21 VAL CB . 50971 1 95 . 1 . 1 21 21 VAL N N 15 127.834 0.3 . 1 . . . . . 21 VAL N . 50971 1 96 . 1 . 1 22 22 LEU H H 1 8.284 0.020 . 1 . . . . . 22 LEU H . 50971 1 97 . 1 . 1 22 22 LEU C C 13 175.542 0.3 . 1 . . . . . 22 LEU C . 50971 1 98 . 1 . 1 22 22 LEU CA C 13 52.840 0.3 . 1 . . . . . 22 LEU CA . 50971 1 99 . 1 . 1 22 22 LEU CB C 13 41.577 0.3 . 1 . . . . . 22 LEU CB . 50971 1 100 . 1 . 1 22 22 LEU N N 15 129.547 0.3 . 1 . . . . . 22 LEU N . 50971 1 101 . 1 . 1 23 23 GLY H H 1 8.589 0.020 . 1 . . . . . 23 GLY H . 50971 1 102 . 1 . 1 23 23 GLY C C 13 169.803 0.3 . 1 . . . . . 23 GLY C . 50971 1 103 . 1 . 1 23 23 GLY CA C 13 45.590 0.3 . 1 . . . . . 23 GLY CA . 50971 1 104 . 1 . 1 23 23 GLY N N 15 114.241 0.3 . 1 . . . . . 23 GLY N . 50971 1 105 . 1 . 1 24 24 ASP H H 1 7.670 0.020 . 1 . . . . . 24 ASP H . 50971 1 106 . 1 . 1 24 24 ASP C C 13 176.767 0.3 . 1 . . . . . 24 ASP C . 50971 1 107 . 1 . 1 24 24 ASP CA C 13 51.386 0.3 . 1 . . . . . 24 ASP CA . 50971 1 108 . 1 . 1 24 24 ASP CB C 13 43.333 0.3 . 1 . . . . . 24 ASP CB . 50971 1 109 . 1 . 1 24 24 ASP N N 15 117.139 0.3 . 1 . . . . . 24 ASP N . 50971 1 110 . 1 . 1 25 25 ALA H H 1 10.994 0.020 . 1 . . . . . 25 ALA H . 50971 1 111 . 1 . 1 25 25 ALA C C 13 177.770 0.3 . 1 . . . . . 25 ALA C . 50971 1 112 . 1 . 1 25 25 ALA CA C 13 56.211 0.3 . 1 . . . . . 25 ALA CA . 50971 1 113 . 1 . 1 25 25 ALA CB C 13 18.438 0.3 . 1 . . . . . 25 ALA CB . 50971 1 114 . 1 . 1 25 25 ALA N N 15 131.280 0.3 . 1 . . . . . 25 ALA N . 50971 1 115 . 1 . 1 26 26 ILE H H 1 8.264 0.020 . 1 . . . . . 26 ILE H . 50971 1 116 . 1 . 1 26 26 ILE C C 13 178.342 0.3 . 1 . . . . . 26 ILE C . 50971 1 117 . 1 . 1 26 26 ILE CA C 13 65.885 0.3 . 1 . . . . . 26 ILE CA . 50971 1 118 . 1 . 1 26 26 ILE CB C 13 37.586 0.3 . 1 . . . . . 26 ILE CB . 50971 1 119 . 1 . 1 26 26 ILE N N 15 115.601 0.3 . 1 . . . . . 26 ILE N . 50971 1 120 . 1 . 1 27 27 GLN H H 1 7.191 0.020 . 1 . . . . . 27 GLN H . 50971 1 121 . 1 . 1 27 27 GLN C C 13 178.983 0.3 . 1 . . . . . 27 GLN C . 50971 1 122 . 1 . 1 27 27 GLN CA C 13 58.477 0.3 . 1 . . . . . 27 GLN CA . 50971 1 123 . 1 . 1 27 27 GLN CB C 13 28.382 0.3 . 1 . . . . . 27 GLN CB . 50971 1 124 . 1 . 1 27 27 GLN N N 15 118.033 0.3 . 1 . . . . . 27 GLN N . 50971 1 125 . 1 . 1 28 28 VAL H H 1 7.915 0.020 . 1 . . . . . 28 VAL H . 50971 1 126 . 1 . 1 28 28 VAL C C 13 178.050 0.3 . 1 . . . . . 28 VAL C . 50971 1 127 . 1 . 1 28 28 VAL CA C 13 66.735 0.3 . 1 . . . . . 28 VAL CA . 50971 1 128 . 1 . 1 28 28 VAL CB C 13 31.221 0.3 . 1 . . . . . 28 VAL CB . 50971 1 129 . 1 . 1 28 28 VAL N N 15 119.057 0.3 . 1 . . . . . 28 VAL N . 50971 1 130 . 1 . 1 29 29 ALA H H 1 8.318 0.020 . 1 . . . . . 29 ALA H . 50971 1 131 . 1 . 1 29 29 ALA C C 13 179.935 0.3 . 1 . . . . . 29 ALA C . 50971 1 132 . 1 . 1 29 29 ALA CA C 13 56.121 0.3 . 1 . . . . . 29 ALA CA . 50971 1 133 . 1 . 1 29 29 ALA CB C 13 17.938 0.3 . 1 . . . . . 29 ALA CB . 50971 1 134 . 1 . 1 29 29 ALA N N 15 120.652 0.3 . 1 . . . . . 29 ALA N . 50971 1 135 . 1 . 1 30 30 LYS H H 1 7.476 0.020 . 1 . . . . . 30 LYS H . 50971 1 136 . 1 . 1 30 30 LYS C C 13 178.001 0.3 . 1 . . . . . 30 LYS C . 50971 1 137 . 1 . 1 30 30 LYS CA C 13 58.171 0.3 . 1 . . . . . 30 LYS CA . 50971 1 138 . 1 . 1 30 30 LYS CB C 13 32.413 0.3 . 1 . . . . . 30 LYS CB . 50971 1 139 . 1 . 1 30 30 LYS N N 15 115.710 0.3 . 1 . . . . . 30 LYS N . 50971 1 140 . 1 . 1 31 31 CYS H H 1 7.577 0.020 . 1 . . . . . 31 CYS H . 50971 1 141 . 1 . 1 31 31 CYS C C 13 173.700 0.3 . 1 . . . . . 31 CYS C . 50971 1 142 . 1 . 1 31 31 CYS CA C 13 61.557 0.3 . 1 . . . . . 31 CYS CA . 50971 1 143 . 1 . 1 31 31 CYS CB C 13 27.750 0.3 . 1 . . . . . 31 CYS CB . 50971 1 144 . 1 . 1 31 31 CYS N N 15 114.770 0.3 . 1 . . . . . 31 CYS N . 50971 1 145 . 1 . 1 32 32 TYR H H 1 7.618 0.020 . 1 . . . . . 32 TYR H . 50971 1 146 . 1 . 1 32 32 TYR C C 13 176.166 0.3 . 1 . . . . . 32 TYR C . 50971 1 147 . 1 . 1 32 32 TYR CA C 13 56.776 0.3 . 1 . . . . . 32 TYR CA . 50971 1 148 . 1 . 1 32 32 TYR CB C 13 40.540 0.3 . 1 . . . . . 32 TYR CB . 50971 1 149 . 1 . 1 32 32 TYR N N 15 118.032 0.3 . 1 . . . . . 32 TYR N . 50971 1 150 . 1 . 1 33 33 GLY H H 1 8.806 0.020 . 1 . . . . . 33 GLY H . 50971 1 151 . 1 . 1 33 33 GLY C C 13 174.917 0.3 . 1 . . . . . 33 GLY C . 50971 1 152 . 1 . 1 33 33 GLY CA C 13 47.015 0.3 . 1 . . . . . 33 GLY CA . 50971 1 153 . 1 . 1 33 33 GLY N N 15 113.396 0.3 . 1 . . . . . 33 GLY N . 50971 1 154 . 1 . 1 34 34 GLU H H 1 8.991 0.020 . 1 . . . . . 34 GLU H . 50971 1 155 . 1 . 1 34 34 GLU C C 13 175.842 0.3 . 1 . . . . . 34 GLU C . 50971 1 156 . 1 . 1 34 34 GLU CA C 13 55.779 0.3 . 1 . . . . . 34 GLU CA . 50971 1 157 . 1 . 1 34 34 GLU CB C 13 29.289 0.3 . 1 . . . . . 34 GLU CB . 50971 1 158 . 1 . 1 34 34 GLU N N 15 117.018 0.3 . 1 . . . . . 34 GLU N . 50971 1 159 . 1 . 1 35 35 SER H H 1 7.895 0.020 . 1 . . . . . 35 SER H . 50971 1 160 . 1 . 1 35 35 SER C C 13 172.536 0.3 . 1 . . . . . 35 SER C . 50971 1 161 . 1 . 1 35 35 SER CA C 13 59.460 0.3 . 1 . . . . . 35 SER CA . 50971 1 162 . 1 . 1 35 35 SER CB C 13 65.590 0.3 . 1 . . . . . 35 SER CB . 50971 1 163 . 1 . 1 35 35 SER N N 15 114.926 0.3 . 1 . . . . . 35 SER N . 50971 1 164 . 1 . 1 36 36 VAL H H 1 7.673 0.020 . 1 . . . . . 36 VAL H . 50971 1 165 . 1 . 1 36 36 VAL C C 13 174.118 0.3 . 1 . . . . . 36 VAL C . 50971 1 166 . 1 . 1 36 36 VAL CA C 13 62.060 0.3 . 1 . . . . . 36 VAL CA . 50971 1 167 . 1 . 1 36 36 VAL CB C 13 33.733 0.3 . 1 . . . . . 36 VAL CB . 50971 1 168 . 1 . 1 36 36 VAL N N 15 118.774 0.3 . 1 . . . . . 36 VAL N . 50971 1 169 . 1 . 1 37 37 LEU H H 1 7.409 0.020 . 1 . . . . . 37 LEU H . 50971 1 170 . 1 . 1 37 37 LEU C C 13 174.463 0.3 . 1 . . . . . 37 LEU C . 50971 1 171 . 1 . 1 37 37 LEU CA C 13 52.689 0.3 . 1 . . . . . 37 LEU CA . 50971 1 172 . 1 . 1 37 37 LEU CB C 13 45.489 0.3 . 1 . . . . . 37 LEU CB . 50971 1 173 . 1 . 1 37 37 LEU N N 15 128.646 0.3 . 1 . . . . . 37 LEU N . 50971 1 174 . 1 . 1 38 38 VAL H H 1 8.705 0.020 . 1 . . . . . 38 VAL H . 50971 1 175 . 1 . 1 38 38 VAL C C 13 173.157 0.3 . 1 . . . . . 38 VAL C . 50971 1 176 . 1 . 1 38 38 VAL CA C 13 61.380 0.3 . 1 . . . . . 38 VAL CA . 50971 1 177 . 1 . 1 38 38 VAL CB C 13 32.943 0.3 . 1 . . . . . 38 VAL CB . 50971 1 178 . 1 . 1 38 38 VAL N N 15 129.132 0.3 . 1 . . . . . 38 VAL N . 50971 1 179 . 1 . 1 39 39 ASN H H 1 8.183 0.020 . 1 . . . . . 39 ASN H . 50971 1 180 . 1 . 1 39 39 ASN C C 13 174.998 0.3 . 1 . . . . . 39 ASN C . 50971 1 181 . 1 . 1 39 39 ASN CA C 13 50.373 0.3 . 1 . . . . . 39 ASN CA . 50971 1 182 . 1 . 1 39 39 ASN CB C 13 41.320 0.3 . 1 . . . . . 39 ASN CB . 50971 1 183 . 1 . 1 39 39 ASN N N 15 118.573 0.3 . 1 . . . . . 39 ASN N . 50971 1 184 . 1 . 1 40 40 ALA H H 1 5.743 0.020 . 1 . . . . . 40 ALA H . 50971 1 185 . 1 . 1 40 40 ALA C C 13 173.770 0.3 . 1 . . . . . 40 ALA C . 50971 1 186 . 1 . 1 40 40 ALA CA C 13 51.773 0.3 . 1 . . . . . 40 ALA CA . 50971 1 187 . 1 . 1 40 40 ALA CB C 13 18.165 0.3 . 1 . . . . . 40 ALA CB . 50971 1 188 . 1 . 1 40 40 ALA N N 15 131.547 0.3 . 1 . . . . . 40 ALA N . 50971 1 189 . 1 . 1 41 41 ALA H H 1 9.060 0.020 . 1 . . . . . 41 ALA H . 50971 1 190 . 1 . 1 41 41 ALA C C 13 175.983 0.3 . 1 . . . . . 41 ALA C . 50971 1 191 . 1 . 1 41 41 ALA CA C 13 50.637 0.3 . 1 . . . . . 41 ALA CA . 50971 1 192 . 1 . 1 41 41 ALA CB C 13 22.660 0.3 . 1 . . . . . 41 ALA CB . 50971 1 193 . 1 . 1 41 41 ALA N N 15 128.733 0.3 . 1 . . . . . 41 ALA N . 50971 1 194 . 1 . 1 42 42 ASN H H 1 7.108 0.020 . 1 . . . . . 42 ASN H . 50971 1 195 . 1 . 1 42 42 ASN C C 13 176.959 0.3 . 1 . . . . . 42 ASN C . 50971 1 196 . 1 . 1 42 42 ASN CA C 13 51.050 0.3 . 1 . . . . . 42 ASN CA . 50971 1 197 . 1 . 1 42 42 ASN CB C 13 41.853 0.3 . 1 . . . . . 42 ASN CB . 50971 1 198 . 1 . 1 42 42 ASN N N 15 110.300 0.3 . 1 . . . . . 42 ASN N . 50971 1 199 . 1 . 1 43 43 THR H H 1 8.245 0.020 . 1 . . . . . 43 THR H . 50971 1 200 . 1 . 1 43 43 THR C C 13 174.344 0.3 . 1 . . . . . 43 THR C . 50971 1 201 . 1 . 1 43 43 THR CA C 13 65.395 0.3 . 1 . . . . . 43 THR CA . 50971 1 202 . 1 . 1 43 43 THR CB C 13 69.800 0.3 . 1 . . . . . 43 THR CB . 50971 1 203 . 1 . 1 43 43 THR N N 15 107.566 0.3 . 1 . . . . . 43 THR N . 50971 1 204 . 1 . 1 44 44 HIS H H 1 7.420 0.020 . 1 . . . . . 44 HIS H . 50971 1 205 . 1 . 1 44 44 HIS C C 13 172.392 0.3 . 1 . . . . . 44 HIS C . 50971 1 206 . 1 . 1 44 44 HIS CA C 13 56.430 0.3 . 1 . . . . . 44 HIS CA . 50971 1 207 . 1 . 1 44 44 HIS CB C 13 30.072 0.3 . 1 . . . . . 44 HIS CB . 50971 1 208 . 1 . 1 44 44 HIS N N 15 115.287 0.3 . 1 . . . . . 44 HIS N . 50971 1 209 . 1 . 1 45 45 LEU H H 1 8.044 0.020 . 1 . . . . . 45 LEU H . 50971 1 210 . 1 . 1 45 45 LEU C C 13 173.549 0.3 . 1 . . . . . 45 LEU C . 50971 1 211 . 1 . 1 45 45 LEU CA C 13 54.896 0.3 . 1 . . . . . 45 LEU CA . 50971 1 212 . 1 . 1 45 45 LEU CB C 13 40.242 0.3 . 1 . . . . . 45 LEU CB . 50971 1 213 . 1 . 1 45 45 LEU N N 15 114.660 0.3 . 1 . . . . . 45 LEU N . 50971 1 214 . 1 . 1 46 46 LYS H H 1 7.836 0.020 . 1 . . . . . 46 LYS H . 50971 1 215 . 1 . 1 46 46 LYS C C 13 177.210 0.3 . 1 . . . . . 46 LYS C . 50971 1 216 . 1 . 1 46 46 LYS CA C 13 53.933 0.3 . 1 . . . . . 46 LYS CA . 50971 1 217 . 1 . 1 46 46 LYS CB C 13 31.442 0.3 . 1 . . . . . 46 LYS CB . 50971 1 218 . 1 . 1 46 46 LYS N N 15 116.400 0.3 . 1 . . . . . 46 LYS N . 50971 1 219 . 1 . 1 47 47 HIS H H 1 9.034 0.020 . 1 . . . . . 47 HIS H . 50971 1 220 . 1 . 1 47 47 HIS C C 13 177.788 0.3 . 1 . . . . . 47 HIS C . 50971 1 221 . 1 . 1 47 47 HIS CA C 13 54.640 0.3 . 1 . . . . . 47 HIS CA . 50971 1 222 . 1 . 1 47 47 HIS CB C 13 28.652 0.3 . 1 . . . . . 47 HIS CB . 50971 1 223 . 1 . 1 47 47 HIS N N 15 129.309 0.3 . 1 . . . . . 47 HIS N . 50971 1 224 . 1 . 1 48 48 GLY H H 1 8.076 0.020 . 1 . . . . . 48 GLY H . 50971 1 225 . 1 . 1 48 48 GLY C C 13 174.236 0.3 . 1 . . . . . 48 GLY C . 50971 1 226 . 1 . 1 48 48 GLY CA C 13 46.020 0.3 . 1 . . . . . 48 GLY CA . 50971 1 227 . 1 . 1 48 48 GLY N N 15 110.322 0.3 . 1 . . . . . 48 GLY N . 50971 1 228 . 1 . 1 49 49 GLY H H 1 8.153 0.020 . 1 . . . . . 49 GLY H . 50971 1 229 . 1 . 1 49 49 GLY C C 13 174.116 0.3 . 1 . . . . . 49 GLY C . 50971 1 230 . 1 . 1 49 49 GLY CA C 13 44.460 0.3 . 1 . . . . . 49 GLY CA . 50971 1 231 . 1 . 1 49 49 GLY N N 15 108.869 0.3 . 1 . . . . . 49 GLY N . 50971 1 232 . 1 . 1 50 50 GLY H H 1 8.698 0.020 . 1 . . . . . 50 GLY H . 50971 1 233 . 1 . 1 50 50 GLY C C 13 175.330 0.3 . 1 . . . . . 50 GLY C . 50971 1 234 . 1 . 1 50 50 GLY CA C 13 45.990 0.3 . 1 . . . . . 50 GLY CA . 50971 1 235 . 1 . 1 50 50 GLY N N 15 108.277 0.3 . 1 . . . . . 50 GLY N . 50971 1 236 . 1 . 1 51 51 ILE H H 1 8.669 0.020 . 1 . . . . . 51 ILE H . 50971 1 237 . 1 . 1 51 51 ILE C C 13 175.930 0.3 . 1 . . . . . 51 ILE C . 50971 1 238 . 1 . 1 51 51 ILE CA C 13 63.630 0.3 . 1 . . . . . 51 ILE CA . 50971 1 239 . 1 . 1 51 51 ILE CB C 13 37.730 0.3 . 1 . . . . . 51 ILE CB . 50971 1 240 . 1 . 1 51 51 ILE N N 15 126.191 0.3 . 1 . . . . . 51 ILE N . 50971 1 241 . 1 . 1 52 52 ALA H H 1 8.538 0.020 . 1 . . . . . 52 ALA H . 50971 1 242 . 1 . 1 52 52 ALA C C 13 180.930 0.3 . 1 . . . . . 52 ALA C . 50971 1 243 . 1 . 1 52 52 ALA CA C 13 55.285 0.3 . 1 . . . . . 52 ALA CA . 50971 1 244 . 1 . 1 52 52 ALA CB C 13 18.982 0.3 . 1 . . . . . 52 ALA CB . 50971 1 245 . 1 . 1 52 52 ALA N N 15 127.259 0.3 . 1 . . . . . 52 ALA N . 50971 1 246 . 1 . 1 53 53 GLY H H 1 7.259 0.020 . 1 . . . . . 53 GLY H . 50971 1 247 . 1 . 1 53 53 GLY C C 13 176.781 0.3 . 1 . . . . . 53 GLY C . 50971 1 248 . 1 . 1 53 53 GLY CA C 13 47.156 0.3 . 1 . . . . . 53 GLY CA . 50971 1 249 . 1 . 1 53 53 GLY N N 15 107.428 0.3 . 1 . . . . . 53 GLY N . 50971 1 250 . 1 . 1 54 54 ALA H H 1 7.399 0.020 . 1 . . . . . 54 ALA H . 50971 1 251 . 1 . 1 54 54 ALA C C 13 181.239 0.3 . 1 . . . . . 54 ALA C . 50971 1 252 . 1 . 1 54 54 ALA CA C 13 55.360 0.3 . 1 . . . . . 54 ALA CA . 50971 1 253 . 1 . 1 54 54 ALA CB C 13 18.310 0.3 . 1 . . . . . 54 ALA CB . 50971 1 254 . 1 . 1 54 54 ALA N N 15 127.902 0.3 . 1 . . . . . 54 ALA N . 50971 1 255 . 1 . 1 55 55 ILE H H 1 9.077 0.020 . 1 . . . . . 55 ILE H . 50971 1 256 . 1 . 1 55 55 ILE C C 13 177.984 0.3 . 1 . . . . . 55 ILE C . 50971 1 257 . 1 . 1 55 55 ILE CA C 13 65.893 0.3 . 1 . . . . . 55 ILE CA . 50971 1 258 . 1 . 1 55 55 ILE CB C 13 37.866 0.3 . 1 . . . . . 55 ILE CB . 50971 1 259 . 1 . 1 55 55 ILE N N 15 122.974 0.3 . 1 . . . . . 55 ILE N . 50971 1 260 . 1 . 1 56 56 ASN H H 1 8.447 0.020 . 1 . . . . . 56 ASN H . 50971 1 261 . 1 . 1 56 56 ASN C C 13 179.877 0.3 . 1 . . . . . 56 ASN C . 50971 1 262 . 1 . 1 56 56 ASN CA C 13 57.137 0.3 . 1 . . . . . 56 ASN CA . 50971 1 263 . 1 . 1 56 56 ASN CB C 13 39.010 0.3 . 1 . . . . . 56 ASN CB . 50971 1 264 . 1 . 1 56 56 ASN N N 15 116.585 0.3 . 1 . . . . . 56 ASN N . 50971 1 265 . 1 . 1 57 57 ALA H H 1 8.793 0.020 . 1 . . . . . 57 ALA H . 50971 1 266 . 1 . 1 57 57 ALA C C 13 181.871 0.3 . 1 . . . . . 57 ALA C . 50971 1 267 . 1 . 1 57 57 ALA CA C 13 55.648 0.3 . 1 . . . . . 57 ALA CA . 50971 1 268 . 1 . 1 57 57 ALA CB C 13 17.808 0.3 . 1 . . . . . 57 ALA CB . 50971 1 269 . 1 . 1 57 57 ALA N N 15 124.573 0.3 . 1 . . . . . 57 ALA N . 50971 1 270 . 1 . 1 58 58 ALA H H 1 8.294 0.020 . 1 . . . . . 58 ALA H . 50971 1 271 . 1 . 1 58 58 ALA C C 13 178.445 0.3 . 1 . . . . . 58 ALA C . 50971 1 272 . 1 . 1 58 58 ALA CA C 13 55.209 0.3 . 1 . . . . . 58 ALA CA . 50971 1 273 . 1 . 1 58 58 ALA CB C 13 18.196 0.3 . 1 . . . . . 58 ALA CB . 50971 1 274 . 1 . 1 58 58 ALA N N 15 123.401 0.3 . 1 . . . . . 58 ALA N . 50971 1 275 . 1 . 1 59 59 SER H H 1 7.764 0.020 . 1 . . . . . 59 SER H . 50971 1 276 . 1 . 1 59 59 SER C C 13 174.399 0.3 . 1 . . . . . 59 SER C . 50971 1 277 . 1 . 1 59 59 SER CA C 13 58.269 0.3 . 1 . . . . . 59 SER CA . 50971 1 278 . 1 . 1 59 59 SER CB C 13 65.524 0.3 . 1 . . . . . 59 SER CB . 50971 1 279 . 1 . 1 59 59 SER N N 15 111.734 0.3 . 1 . . . . . 59 SER N . 50971 1 280 . 1 . 1 60 60 LYS H H 1 8.360 0.020 . 1 . . . . . 60 LYS H . 50971 1 281 . 1 . 1 60 60 LYS C C 13 176.897 0.3 . 1 . . . . . 60 LYS C . 50971 1 282 . 1 . 1 60 60 LYS CA C 13 57.235 0.3 . 1 . . . . . 60 LYS CA . 50971 1 283 . 1 . 1 60 60 LYS CB C 13 28.770 0.3 . 1 . . . . . 60 LYS CB . 50971 1 284 . 1 . 1 60 60 LYS N N 15 121.995 0.3 . 1 . . . . . 60 LYS N . 50971 1 285 . 1 . 1 61 61 GLY H H 1 7.693 0.020 . 1 . . . . . 61 GLY H . 50971 1 286 . 1 . 1 61 61 GLY C C 13 175.212 0.3 . 1 . . . . . 61 GLY C . 50971 1 287 . 1 . 1 61 61 GLY CA C 13 45.228 0.3 . 1 . . . . . 61 GLY CA . 50971 1 288 . 1 . 1 61 61 GLY N N 15 103.850 0.3 . 1 . . . . . 61 GLY N . 50971 1 289 . 1 . 1 62 62 ALA H H 1 7.661 0.020 . 1 . . . . . 62 ALA H . 50971 1 290 . 1 . 1 62 62 ALA C C 13 180.818 0.3 . 1 . . . . . 62 ALA C . 50971 1 291 . 1 . 1 62 62 ALA CA C 13 55.150 0.3 . 1 . . . . . 62 ALA CA . 50971 1 292 . 1 . 1 62 62 ALA CB C 13 19.324 0.3 . 1 . . . . . 62 ALA CB . 50971 1 293 . 1 . 1 62 62 ALA N N 15 125.739 0.3 . 1 . . . . . 62 ALA N . 50971 1 294 . 1 . 1 63 63 VAL H H 1 8.226 0.020 . 1 . . . . . 63 VAL H . 50971 1 295 . 1 . 1 63 63 VAL C C 13 179.459 0.3 . 1 . . . . . 63 VAL C . 50971 1 296 . 1 . 1 63 63 VAL CA C 13 66.346 0.3 . 1 . . . . . 63 VAL CA . 50971 1 297 . 1 . 1 63 63 VAL CB C 13 31.224 0.3 . 1 . . . . . 63 VAL CB . 50971 1 298 . 1 . 1 63 63 VAL N N 15 117.608 0.3 . 1 . . . . . 63 VAL N . 50971 1 299 . 1 . 1 64 64 GLN H H 1 8.296 0.020 . 1 . . . . . 64 GLN H . 50971 1 300 . 1 . 1 64 64 GLN C C 13 176.904 0.3 . 1 . . . . . 64 GLN C . 50971 1 301 . 1 . 1 64 64 GLN CA C 13 58.203 0.3 . 1 . . . . . 64 GLN CA . 50971 1 302 . 1 . 1 64 64 GLN CB C 13 29.710 0.3 . 1 . . . . . 64 GLN CB . 50971 1 303 . 1 . 1 64 64 GLN N N 15 123.706 0.3 . 1 . . . . . 64 GLN N . 50971 1 304 . 1 . 1 65 65 LYS H H 1 7.517 0.020 . 1 . . . . . 65 LYS H . 50971 1 305 . 1 . 1 65 65 LYS C C 13 178.491 0.3 . 1 . . . . . 65 LYS C . 50971 1 306 . 1 . 1 65 65 LYS CA C 13 60.120 0.3 . 1 . . . . . 65 LYS CA . 50971 1 307 . 1 . 1 65 65 LYS CB C 13 32.564 0.3 . 1 . . . . . 65 LYS CB . 50971 1 308 . 1 . 1 65 65 LYS N N 15 120.031 0.3 . 1 . . . . . 65 LYS N . 50971 1 309 . 1 . 1 66 66 GLU H H 1 7.958 0.020 . 1 . . . . . 66 GLU H . 50971 1 310 . 1 . 1 66 66 GLU C C 13 179.786 0.3 . 1 . . . . . 66 GLU C . 50971 1 311 . 1 . 1 66 66 GLU CA C 13 58.991 0.3 . 1 . . . . . 66 GLU CA . 50971 1 312 . 1 . 1 66 66 GLU CB C 13 30.384 0.3 . 1 . . . . . 66 GLU CB . 50971 1 313 . 1 . 1 66 66 GLU N N 15 119.778 0.3 . 1 . . . . . 66 GLU N . 50971 1 314 . 1 . 1 67 67 SER H H 1 8.422 0.020 . 1 . . . . . 67 SER H . 50971 1 315 . 1 . 1 67 67 SER C C 13 174.284 0.3 . 1 . . . . . 67 SER C . 50971 1 316 . 1 . 1 67 67 SER CA C 13 63.084 0.3 . 1 . . . . . 67 SER CA . 50971 1 317 . 1 . 1 67 67 SER CB C 13 63.204 0.3 . 1 . . . . . 67 SER CB . 50971 1 318 . 1 . 1 67 67 SER N N 15 116.796 0.3 . 1 . . . . . 67 SER N . 50971 1 319 . 1 . 1 68 68 ASP H H 1 8.628 0.020 . 1 . . . . . 68 ASP H . 50971 1 320 . 1 . 1 68 68 ASP C C 13 179.551 0.3 . 1 . . . . . 68 ASP C . 50971 1 321 . 1 . 1 68 68 ASP CA C 13 57.593 0.3 . 1 . . . . . 68 ASP CA . 50971 1 322 . 1 . 1 68 68 ASP CB C 13 39.811 0.3 . 1 . . . . . 68 ASP CB . 50971 1 323 . 1 . 1 68 68 ASP N N 15 122.404 0.3 . 1 . . . . . 68 ASP N . 50971 1 324 . 1 . 1 69 69 GLU H H 1 7.698 0.020 . 1 . . . . . 69 GLU H . 50971 1 325 . 1 . 1 69 69 GLU C C 13 178.854 0.3 . 1 . . . . . 69 GLU C . 50971 1 326 . 1 . 1 69 69 GLU CA C 13 59.950 0.3 . 1 . . . . . 69 GLU CA . 50971 1 327 . 1 . 1 69 69 GLU CB C 13 29.380 0.3 . 1 . . . . . 69 GLU CB . 50971 1 328 . 1 . 1 69 69 GLU N N 15 119.537 0.3 . 1 . . . . . 69 GLU N . 50971 1 329 . 1 . 1 70 70 TYR H H 1 8.175 0.020 . 1 . . . . . 70 TYR H . 50971 1 330 . 1 . 1 70 70 TYR C C 13 176.866 0.3 . 1 . . . . . 70 TYR C . 50971 1 331 . 1 . 1 70 70 TYR CA C 13 62.809 0.3 . 1 . . . . . 70 TYR CA . 50971 1 332 . 1 . 1 70 70 TYR CB C 13 38.345 0.3 . 1 . . . . . 70 TYR CB . 50971 1 333 . 1 . 1 70 70 TYR N N 15 122.531 0.3 . 1 . . . . . 70 TYR N . 50971 1 334 . 1 . 1 71 71 ILE H H 1 8.386 0.020 . 1 . . . . . 71 ILE H . 50971 1 335 . 1 . 1 71 71 ILE C C 13 180.313 0.3 . 1 . . . . . 71 ILE C . 50971 1 336 . 1 . 1 71 71 ILE CA C 13 61.111 0.3 . 1 . . . . . 71 ILE CA . 50971 1 337 . 1 . 1 71 71 ILE CB C 13 35.330 0.3 . 1 . . . . . 71 ILE CB . 50971 1 338 . 1 . 1 71 71 ILE N N 15 120.087 0.3 . 1 . . . . . 71 ILE N . 50971 1 339 . 1 . 1 72 72 LEU H H 1 7.923 0.020 . 1 . . . . . 72 LEU H . 50971 1 340 . 1 . 1 72 72 LEU C C 13 178.054 0.3 . 1 . . . . . 72 LEU C . 50971 1 341 . 1 . 1 72 72 LEU CA C 13 58.162 0.3 . 1 . . . . . 72 LEU CA . 50971 1 342 . 1 . 1 72 72 LEU CB C 13 42.150 0.3 . 1 . . . . . 72 LEU CB . 50971 1 343 . 1 . 1 72 72 LEU N N 15 121.299 0.3 . 1 . . . . . 72 LEU N . 50971 1 344 . 1 . 1 73 73 ALA H H 1 7.256 0.020 . 1 . . . . . 73 ALA H . 50971 1 345 . 1 . 1 73 73 ALA C C 13 179.693 0.3 . 1 . . . . . 73 ALA C . 50971 1 346 . 1 . 1 73 73 ALA CA C 13 54.449 0.3 . 1 . . . . . 73 ALA CA . 50971 1 347 . 1 . 1 73 73 ALA CB C 13 19.609 0.3 . 1 . . . . . 73 ALA CB . 50971 1 348 . 1 . 1 73 73 ALA N N 15 118.765 0.3 . 1 . . . . . 73 ALA N . 50971 1 349 . 1 . 1 74 74 LYS H H 1 8.362 0.020 . 1 . . . . . 74 LYS H . 50971 1 350 . 1 . 1 74 74 LYS C C 13 177.821 0.3 . 1 . . . . . 74 LYS C . 50971 1 351 . 1 . 1 74 74 LYS CA C 13 55.708 0.3 . 1 . . . . . 74 LYS CA . 50971 1 352 . 1 . 1 74 74 LYS CB C 13 33.631 0.3 . 1 . . . . . 74 LYS CB . 50971 1 353 . 1 . 1 74 74 LYS N N 15 115.452 0.3 . 1 . . . . . 74 LYS N . 50971 1 354 . 1 . 1 75 75 GLY H H 1 8.030 0.020 . 1 . . . . . 75 GLY H . 50971 1 355 . 1 . 1 75 75 GLY C C 13 169.535 0.3 . 1 . . . . . 75 GLY C . 50971 1 356 . 1 . 1 75 75 GLY CA C 13 44.445 0.3 . 1 . . . . . 75 GLY CA . 50971 1 357 . 1 . 1 75 75 GLY N N 15 110.616 0.3 . 1 . . . . . 75 GLY N . 50971 1 358 . 1 . 1 76 76 PRO C C 13 176.840 0.3 . 1 . . . . . 76 PRO C . 50971 1 359 . 1 . 1 76 76 PRO CA C 13 62.570 0.3 . 1 . . . . . 76 PRO CA . 50971 1 360 . 1 . 1 76 76 PRO CB C 13 31.780 0.3 . 1 . . . . . 76 PRO CB . 50971 1 361 . 1 . 1 77 77 LEU H H 1 8.402 0.020 . 1 . . . . . 77 LEU H . 50971 1 362 . 1 . 1 77 77 LEU C C 13 176.711 0.3 . 1 . . . . . 77 LEU C . 50971 1 363 . 1 . 1 77 77 LEU CA C 13 55.651 0.3 . 1 . . . . . 77 LEU CA . 50971 1 364 . 1 . 1 77 77 LEU CB C 13 44.132 0.3 . 1 . . . . . 77 LEU CB . 50971 1 365 . 1 . 1 77 77 LEU N N 15 122.744 0.3 . 1 . . . . . 77 LEU N . 50971 1 366 . 1 . 1 78 78 GLN H H 1 8.337 0.020 . 1 . . . . . 78 GLN H . 50971 1 367 . 1 . 1 78 78 GLN C C 13 176.156 0.3 . 1 . . . . . 78 GLN C . 50971 1 368 . 1 . 1 78 78 GLN CA C 13 53.752 0.3 . 1 . . . . . 78 GLN CA . 50971 1 369 . 1 . 1 78 78 GLN CB C 13 29.880 0.3 . 1 . . . . . 78 GLN CB . 50971 1 370 . 1 . 1 78 78 GLN N N 15 116.415 0.3 . 1 . . . . . 78 GLN N . 50971 1 371 . 1 . 1 79 79 VAL H H 1 8.168 0.020 . 1 . . . . . 79 VAL H . 50971 1 372 . 1 . 1 79 79 VAL C C 13 177.279 0.3 . 1 . . . . . 79 VAL C . 50971 1 373 . 1 . 1 79 79 VAL CA C 13 65.453 0.3 . 1 . . . . . 79 VAL CA . 50971 1 374 . 1 . 1 79 79 VAL CB C 13 30.199 0.3 . 1 . . . . . 79 VAL CB . 50971 1 375 . 1 . 1 79 79 VAL N N 15 120.698 0.3 . 1 . . . . . 79 VAL N . 50971 1 376 . 1 . 1 80 80 GLY H H 1 9.419 0.020 . 1 . . . . . 80 GLY H . 50971 1 377 . 1 . 1 80 80 GLY C C 13 172.464 0.3 . 1 . . . . . 80 GLY C . 50971 1 378 . 1 . 1 80 80 GLY CA C 13 44.939 0.3 . 1 . . . . . 80 GLY CA . 50971 1 379 . 1 . 1 80 80 GLY N N 15 118.733 0.3 . 1 . . . . . 80 GLY N . 50971 1 380 . 1 . 1 81 81 ASP H H 1 7.835 0.020 . 1 . . . . . 81 ASP H . 50971 1 381 . 1 . 1 81 81 ASP C C 13 173.792 0.3 . 1 . . . . . 81 ASP C . 50971 1 382 . 1 . 1 81 81 ASP CA C 13 54.081 0.3 . 1 . . . . . 81 ASP CA . 50971 1 383 . 1 . 1 81 81 ASP CB C 13 43.220 0.3 . 1 . . . . . 81 ASP CB . 50971 1 384 . 1 . 1 81 81 ASP N N 15 119.182 0.3 . 1 . . . . . 81 ASP N . 50971 1 385 . 1 . 1 82 82 SER H H 1 7.795 0.020 . 1 . . . . . 82 SER H . 50971 1 386 . 1 . 1 82 82 SER C C 13 173.660 0.3 . 1 . . . . . 82 SER C . 50971 1 387 . 1 . 1 82 82 SER CA C 13 56.469 0.3 . 1 . . . . . 82 SER CA . 50971 1 388 . 1 . 1 82 82 SER CB C 13 67.500 0.3 . 1 . . . . . 82 SER CB . 50971 1 389 . 1 . 1 82 82 SER N N 15 107.178 0.3 . 1 . . . . . 82 SER N . 50971 1 390 . 1 . 1 83 83 VAL H H 1 8.847 0.020 . 1 . . . . . 83 VAL H . 50971 1 391 . 1 . 1 83 83 VAL C C 13 172.046 0.3 . 1 . . . . . 83 VAL C . 50971 1 392 . 1 . 1 83 83 VAL CA C 13 60.647 0.3 . 1 . . . . . 83 VAL CA . 50971 1 393 . 1 . 1 83 83 VAL CB C 13 34.640 0.3 . 1 . . . . . 83 VAL CB . 50971 1 394 . 1 . 1 83 83 VAL N N 15 117.173 0.3 . 1 . . . . . 83 VAL N . 50971 1 395 . 1 . 1 84 84 LEU H H 1 8.505 0.020 . 1 . . . . . 84 LEU H . 50971 1 396 . 1 . 1 84 84 LEU C C 13 175.461 0.3 . 1 . . . . . 84 LEU C . 50971 1 397 . 1 . 1 84 84 LEU CA C 13 54.485 0.3 . 1 . . . . . 84 LEU CA . 50971 1 398 . 1 . 1 84 84 LEU CB C 13 42.690 0.3 . 1 . . . . . 84 LEU CB . 50971 1 399 . 1 . 1 84 84 LEU N N 15 131.718 0.3 . 1 . . . . . 84 LEU N . 50971 1 400 . 1 . 1 85 85 LEU H H 1 9.169 0.020 . 1 . . . . . 85 LEU H . 50971 1 401 . 1 . 1 85 85 LEU C C 13 177.823 0.3 . 1 . . . . . 85 LEU C . 50971 1 402 . 1 . 1 85 85 LEU CA C 13 53.730 0.3 . 1 . . . . . 85 LEU CA . 50971 1 403 . 1 . 1 85 85 LEU CB C 13 43.413 0.3 . 1 . . . . . 85 LEU CB . 50971 1 404 . 1 . 1 85 85 LEU N N 15 131.008 0.3 . 1 . . . . . 85 LEU N . 50971 1 405 . 1 . 1 86 86 GLN H H 1 9.933 0.020 . 1 . . . . . 86 GLN H . 50971 1 406 . 1 . 1 86 86 GLN C C 13 176.363 0.3 . 1 . . . . . 86 GLN C . 50971 1 407 . 1 . 1 86 86 GLN CA C 13 58.044 0.3 . 1 . . . . . 86 GLN CA . 50971 1 408 . 1 . 1 86 86 GLN CB C 13 29.276 0.3 . 1 . . . . . 86 GLN CB . 50971 1 409 . 1 . 1 86 86 GLN N N 15 121.507 0.3 . 1 . . . . . 86 GLN N . 50971 1 410 . 1 . 1 87 87 GLY H H 1 8.543 0.020 . 1 . . . . . 87 GLY H . 50971 1 411 . 1 . 1 87 87 GLY C C 13 174.676 0.3 . 1 . . . . . 87 GLY C . 50971 1 412 . 1 . 1 87 87 GLY CA C 13 45.400 0.3 . 1 . . . . . 87 GLY CA . 50971 1 413 . 1 . 1 87 87 GLY N N 15 104.319 0.3 . 1 . . . . . 87 GLY N . 50971 1 414 . 1 . 1 88 88 HIS H H 1 7.719 0.020 . 1 . . . . . 88 HIS H . 50971 1 415 . 1 . 1 88 88 HIS C C 13 174.947 0.3 . 1 . . . . . 88 HIS C . 50971 1 416 . 1 . 1 88 88 HIS CA C 13 57.730 0.3 . 1 . . . . . 88 HIS CA . 50971 1 417 . 1 . 1 88 88 HIS CB C 13 28.312 0.3 . 1 . . . . . 88 HIS CB . 50971 1 418 . 1 . 1 88 88 HIS N N 15 114.053 0.3 . 1 . . . . . 88 HIS N . 50971 1 419 . 1 . 1 89 89 SER H H 1 8.627 0.020 . 1 . . . . . 89 SER H . 50971 1 420 . 1 . 1 89 89 SER C C 13 173.795 0.3 . 1 . . . . . 89 SER C . 50971 1 421 . 1 . 1 89 89 SER CA C 13 60.950 0.3 . 1 . . . . . 89 SER CA . 50971 1 422 . 1 . 1 89 89 SER CB C 13 62.950 0.3 . 1 . . . . . 89 SER CB . 50971 1 423 . 1 . 1 89 89 SER N N 15 108.553 0.3 . 1 . . . . . 89 SER N . 50971 1 424 . 1 . 1 90 90 LEU H H 1 8.459 0.020 . 1 . . . . . 90 LEU H . 50971 1 425 . 1 . 1 90 90 LEU C C 13 175.794 0.3 . 1 . . . . . 90 LEU C . 50971 1 426 . 1 . 1 90 90 LEU CA C 13 56.283 0.3 . 1 . . . . . 90 LEU CA . 50971 1 427 . 1 . 1 90 90 LEU CB C 13 42.038 0.3 . 1 . . . . . 90 LEU CB . 50971 1 428 . 1 . 1 90 90 LEU N N 15 122.612 0.3 . 1 . . . . . 90 LEU N . 50971 1 429 . 1 . 1 91 91 ALA H H 1 7.205 0.020 . 1 . . . . . 91 ALA H . 50971 1 430 . 1 . 1 91 91 ALA C C 13 175.944 0.3 . 1 . . . . . 91 ALA C . 50971 1 431 . 1 . 1 91 91 ALA CA C 13 50.294 0.3 . 1 . . . . . 91 ALA CA . 50971 1 432 . 1 . 1 91 91 ALA CB C 13 21.348 0.3 . 1 . . . . . 91 ALA CB . 50971 1 433 . 1 . 1 91 91 ALA N N 15 115.456 0.3 . 1 . . . . . 91 ALA N . 50971 1 434 . 1 . 1 92 92 LYS H H 1 8.823 0.020 . 1 . . . . . 92 LYS H . 50971 1 435 . 1 . 1 92 92 LYS C C 13 177.284 0.3 . 1 . . . . . 92 LYS C . 50971 1 436 . 1 . 1 92 92 LYS CA C 13 60.545 0.3 . 1 . . . . . 92 LYS CA . 50971 1 437 . 1 . 1 92 92 LYS CB C 13 32.550 0.3 . 1 . . . . . 92 LYS CB . 50971 1 438 . 1 . 1 92 92 LYS N N 15 122.427 0.3 . 1 . . . . . 92 LYS N . 50971 1 439 . 1 . 1 93 93 ASN H H 1 7.382 0.020 . 1 . . . . . 93 ASN H . 50971 1 440 . 1 . 1 93 93 ASN C C 13 172.161 0.3 . 1 . . . . . 93 ASN C . 50971 1 441 . 1 . 1 93 93 ASN CA C 13 54.030 0.3 . 1 . . . . . 93 ASN CA . 50971 1 442 . 1 . 1 93 93 ASN CB C 13 47.300 0.3 . 1 . . . . . 93 ASN CB . 50971 1 443 . 1 . 1 93 93 ASN N N 15 108.255 0.3 . 1 . . . . . 93 ASN N . 50971 1 444 . 1 . 1 94 94 ILE H H 1 7.040 0.020 . 1 . . . . . 94 ILE H . 50971 1 445 . 1 . 1 94 94 ILE C C 13 173.533 0.3 . 1 . . . . . 94 ILE C . 50971 1 446 . 1 . 1 94 94 ILE CA C 13 59.760 0.3 . 1 . . . . . 94 ILE CA . 50971 1 447 . 1 . 1 94 94 ILE CB C 13 39.829 0.3 . 1 . . . . . 94 ILE CB . 50971 1 448 . 1 . 1 94 94 ILE N N 15 119.497 0.3 . 1 . . . . . 94 ILE N . 50971 1 449 . 1 . 1 95 95 LEU H H 1 8.581 0.020 . 1 . . . . . 95 LEU H . 50971 1 450 . 1 . 1 95 95 LEU C C 13 174.323 0.3 . 1 . . . . . 95 LEU C . 50971 1 451 . 1 . 1 95 95 LEU CA C 13 52.510 0.3 . 1 . . . . . 95 LEU CA . 50971 1 452 . 1 . 1 95 95 LEU CB C 13 43.340 0.3 . 1 . . . . . 95 LEU CB . 50971 1 453 . 1 . 1 95 95 LEU N N 15 129.919 0.3 . 1 . . . . . 95 LEU N . 50971 1 454 . 1 . 1 96 96 HIS H H 1 9.047 0.020 . 1 . . . . . 96 HIS H . 50971 1 455 . 1 . 1 96 96 HIS C C 13 174.942 0.3 . 1 . . . . . 96 HIS C . 50971 1 456 . 1 . 1 96 96 HIS CA C 13 56.180 0.3 . 1 . . . . . 96 HIS CA . 50971 1 457 . 1 . 1 96 96 HIS CB C 13 31.535 0.3 . 1 . . . . . 96 HIS CB . 50971 1 458 . 1 . 1 96 96 HIS N N 15 129.363 0.3 . 1 . . . . . 96 HIS N . 50971 1 459 . 1 . 1 97 97 VAL H H 1 8.738 0.020 . 1 . . . . . 97 VAL H . 50971 1 460 . 1 . 1 97 97 VAL C C 13 173.976 0.3 . 1 . . . . . 97 VAL C . 50971 1 461 . 1 . 1 97 97 VAL CA C 13 59.831 0.3 . 1 . . . . . 97 VAL CA . 50971 1 462 . 1 . 1 97 97 VAL CB C 13 34.420 0.3 . 1 . . . . . 97 VAL CB . 50971 1 463 . 1 . 1 97 97 VAL N N 15 119.887 0.3 . 1 . . . . . 97 VAL N . 50971 1 464 . 1 . 1 98 98 VAL H H 1 7.803 0.020 . 1 . . . . . 98 VAL H . 50971 1 465 . 1 . 1 98 98 VAL C C 13 175.405 0.3 . 1 . . . . . 98 VAL C . 50971 1 466 . 1 . 1 98 98 VAL CA C 13 60.205 0.3 . 1 . . . . . 98 VAL CA . 50971 1 467 . 1 . 1 98 98 VAL CB C 13 30.435 0.3 . 1 . . . . . 98 VAL CB . 50971 1 468 . 1 . 1 98 98 VAL N N 15 122.946 0.3 . 1 . . . . . 98 VAL N . 50971 1 469 . 1 . 1 99 99 GLY H H 1 8.676 0.020 . 1 . . . . . 99 GLY H . 50971 1 470 . 1 . 1 99 99 GLY C C 13 170.353 0.3 . 1 . . . . . 99 GLY C . 50971 1 471 . 1 . 1 99 99 GLY CA C 13 44.412 0.3 . 1 . . . . . 99 GLY CA . 50971 1 472 . 1 . 1 99 99 GLY N N 15 115.620 0.3 . 1 . . . . . 99 GLY N . 50971 1 473 . 1 . 1 100 100 PRO C C 13 175.369 0.3 . 1 . . . . . 100 PRO C . 50971 1 474 . 1 . 1 100 100 PRO CA C 13 62.120 0.3 . 1 . . . . . 100 PRO CA . 50971 1 475 . 1 . 1 100 100 PRO CB C 13 32.150 0.3 . 1 . . . . . 100 PRO CB . 50971 1 476 . 1 . 1 101 101 ASP H H 1 8.335 0.020 . 1 . . . . . 101 ASP H . 50971 1 477 . 1 . 1 101 101 ASP C C 13 178.070 0.3 . 1 . . . . . 101 ASP C . 50971 1 478 . 1 . 1 101 101 ASP CA C 13 51.860 0.3 . 1 . . . . . 101 ASP CA . 50971 1 479 . 1 . 1 101 101 ASP CB C 13 39.897 0.3 . 1 . . . . . 101 ASP CB . 50971 1 480 . 1 . 1 101 101 ASP N N 15 119.611 0.3 . 1 . . . . . 101 ASP N . 50971 1 481 . 1 . 1 102 102 ALA H H 1 9.396 0.020 . 1 . . . . . 102 ALA H . 50971 1 482 . 1 . 1 102 102 ALA C C 13 181.856 0.3 . 1 . . . . . 102 ALA C . 50971 1 483 . 1 . 1 102 102 ALA CA C 13 54.780 0.3 . 1 . . . . . 102 ALA CA . 50971 1 484 . 1 . 1 102 102 ALA CB C 13 18.220 0.3 . 1 . . . . . 102 ALA CB . 50971 1 485 . 1 . 1 102 102 ALA N N 15 130.104 0.3 . 1 . . . . . 102 ALA N . 50971 1 486 . 1 . 1 103 103 ARG H H 1 8.436 0.020 . 1 . . . . . 103 ARG H . 50971 1 487 . 1 . 1 103 103 ARG C C 13 177.901 0.3 . 1 . . . . . 103 ARG C . 50971 1 488 . 1 . 1 103 103 ARG CA C 13 58.449 0.3 . 1 . . . . . 103 ARG CA . 50971 1 489 . 1 . 1 103 103 ARG CB C 13 29.237 0.3 . 1 . . . . . 103 ARG CB . 50971 1 490 . 1 . 1 103 103 ARG N N 15 119.163 0.3 . 1 . . . . . 103 ARG N . 50971 1 491 . 1 . 1 104 104 ALA H H 1 6.654 0.020 . 1 . . . . . 104 ALA H . 50971 1 492 . 1 . 1 104 104 ALA C C 13 175.868 0.3 . 1 . . . . . 104 ALA C . 50971 1 493 . 1 . 1 104 104 ALA CA C 13 50.592 0.3 . 1 . . . . . 104 ALA CA . 50971 1 494 . 1 . 1 104 104 ALA CB C 13 18.930 0.3 . 1 . . . . . 104 ALA CB . 50971 1 495 . 1 . 1 104 104 ALA N N 15 118.820 0.3 . 1 . . . . . 104 ALA N . 50971 1 496 . 1 . 1 105 105 LYS H H 1 7.669 0.020 . 1 . . . . . 105 LYS H . 50971 1 497 . 1 . 1 105 105 LYS C C 13 176.090 0.3 . 1 . . . . . 105 LYS C . 50971 1 498 . 1 . 1 105 105 LYS CA C 13 57.110 0.3 . 1 . . . . . 105 LYS CA . 50971 1 499 . 1 . 1 105 105 LYS CB C 13 28.580 0.3 . 1 . . . . . 105 LYS CB . 50971 1 500 . 1 . 1 105 105 LYS N N 15 113.271 0.3 . 1 . . . . . 105 LYS N . 50971 1 501 . 1 . 1 106 106 GLN H H 1 6.929 0.020 . 1 . . . . . 106 GLN H . 50971 1 502 . 1 . 1 106 106 GLN C C 13 175.546 0.3 . 1 . . . . . 106 GLN C . 50971 1 503 . 1 . 1 106 106 GLN CA C 13 55.668 0.3 . 1 . . . . . 106 GLN CA . 50971 1 504 . 1 . 1 106 106 GLN CB C 13 28.369 0.3 . 1 . . . . . 106 GLN CB . 50971 1 505 . 1 . 1 106 106 GLN N N 15 116.481 0.3 . 1 . . . . . 106 GLN N . 50971 1 506 . 1 . 1 107 107 ASP H H 1 8.215 0.020 . 1 . . . . . 107 ASP H . 50971 1 507 . 1 . 1 107 107 ASP C C 13 176.790 0.3 . 1 . . . . . 107 ASP C . 50971 1 508 . 1 . 1 107 107 ASP CA C 13 54.503 0.3 . 1 . . . . . 107 ASP CA . 50971 1 509 . 1 . 1 107 107 ASP CB C 13 41.280 0.3 . 1 . . . . . 107 ASP CB . 50971 1 510 . 1 . 1 107 107 ASP N N 15 120.099 0.3 . 1 . . . . . 107 ASP N . 50971 1 511 . 1 . 1 108 108 VAL H H 1 8.276 0.020 . 1 . . . . . 108 VAL H . 50971 1 512 . 1 . 1 108 108 VAL C C 13 175.991 0.3 . 1 . . . . . 108 VAL C . 50971 1 513 . 1 . 1 108 108 VAL CA C 13 65.409 0.3 . 1 . . . . . 108 VAL CA . 50971 1 514 . 1 . 1 108 108 VAL CB C 13 31.980 0.3 . 1 . . . . . 108 VAL CB . 50971 1 515 . 1 . 1 108 108 VAL N N 15 127.578 0.3 . 1 . . . . . 108 VAL N . 50971 1 516 . 1 . 1 109 109 SER H H 1 8.319 0.020 . 1 . . . . . 109 SER H . 50971 1 517 . 1 . 1 109 109 SER C C 13 177.468 0.3 . 1 . . . . . 109 SER C . 50971 1 518 . 1 . 1 109 109 SER CA C 13 60.930 0.3 . 1 . . . . . 109 SER CA . 50971 1 519 . 1 . 1 109 109 SER CB C 13 63.030 0.3 . 1 . . . . . 109 SER CB . 50971 1 520 . 1 . 1 109 109 SER N N 15 114.192 0.3 . 1 . . . . . 109 SER N . 50971 1 521 . 1 . 1 110 110 LEU H H 1 7.847 0.020 . 1 . . . . . 110 LEU H . 50971 1 522 . 1 . 1 110 110 LEU C C 13 178.728 0.3 . 1 . . . . . 110 LEU C . 50971 1 523 . 1 . 1 110 110 LEU CA C 13 57.260 0.3 . 1 . . . . . 110 LEU CA . 50971 1 524 . 1 . 1 110 110 LEU CB C 13 41.621 0.3 . 1 . . . . . 110 LEU CB . 50971 1 525 . 1 . 1 110 110 LEU N N 15 124.986 0.3 . 1 . . . . . 110 LEU N . 50971 1 526 . 1 . 1 111 111 LEU H H 1 8.165 0.020 . 1 . . . . . 111 LEU H . 50971 1 527 . 1 . 1 111 111 LEU C C 13 178.734 0.3 . 1 . . . . . 111 LEU C . 50971 1 528 . 1 . 1 111 111 LEU CA C 13 58.064 0.3 . 1 . . . . . 111 LEU CA . 50971 1 529 . 1 . 1 111 111 LEU CB C 13 41.733 0.3 . 1 . . . . . 111 LEU CB . 50971 1 530 . 1 . 1 111 111 LEU N N 15 119.825 0.3 . 1 . . . . . 111 LEU N . 50971 1 531 . 1 . 1 112 112 SER H H 1 7.649 0.020 . 1 . . . . . 112 SER H . 50971 1 532 . 1 . 1 112 112 SER C C 13 175.572 0.3 . 1 . . . . . 112 SER C . 50971 1 533 . 1 . 1 112 112 SER CA C 13 63.460 0.3 . 1 . . . . . 112 SER CA . 50971 1 534 . 1 . 1 112 112 SER CB C 13 63.370 0.3 . 1 . . . . . 112 SER CB . 50971 1 535 . 1 . 1 112 112 SER N N 15 113.504 0.3 . 1 . . . . . 112 SER N . 50971 1 536 . 1 . 1 113 113 LYS H H 1 6.895 0.020 . 1 . . . . . 113 LYS H . 50971 1 537 . 1 . 1 113 113 LYS C C 13 180.089 0.3 . 1 . . . . . 113 LYS C . 50971 1 538 . 1 . 1 113 113 LYS CA C 13 60.047 0.3 . 1 . . . . . 113 LYS CA . 50971 1 539 . 1 . 1 113 113 LYS CB C 13 33.010 0.3 . 1 . . . . . 113 LYS CB . 50971 1 540 . 1 . 1 113 113 LYS N N 15 119.512 0.3 . 1 . . . . . 113 LYS N . 50971 1 541 . 1 . 1 114 114 CYS H H 1 7.267 0.020 . 1 . . . . . 114 CYS H . 50971 1 542 . 1 . 1 114 114 CYS C C 13 174.766 0.3 . 1 . . . . . 114 CYS C . 50971 1 543 . 1 . 1 114 114 CYS CA C 13 63.381 0.3 . 1 . . . . . 114 CYS CA . 50971 1 544 . 1 . 1 114 114 CYS CB C 13 27.060 0.3 . 1 . . . . . 114 CYS CB . 50971 1 545 . 1 . 1 114 114 CYS N N 15 117.872 0.3 . 1 . . . . . 114 CYS N . 50971 1 546 . 1 . 1 115 115 TYR H H 1 7.749 0.020 . 1 . . . . . 115 TYR H . 50971 1 547 . 1 . 1 115 115 TYR C C 13 179.234 0.3 . 1 . . . . . 115 TYR C . 50971 1 548 . 1 . 1 115 115 TYR CA C 13 61.439 0.3 . 1 . . . . . 115 TYR CA . 50971 1 549 . 1 . 1 115 115 TYR CB C 13 38.018 0.3 . 1 . . . . . 115 TYR CB . 50971 1 550 . 1 . 1 115 115 TYR N N 15 113.476 0.3 . 1 . . . . . 115 TYR N . 50971 1 551 . 1 . 1 116 116 LYS H H 1 8.404 0.020 . 1 . . . . . 116 LYS H . 50971 1 552 . 1 . 1 116 116 LYS C C 13 179.767 0.3 . 1 . . . . . 116 LYS C . 50971 1 553 . 1 . 1 116 116 LYS CA C 13 60.380 0.3 . 1 . . . . . 116 LYS CA . 50971 1 554 . 1 . 1 116 116 LYS CB C 13 32.667 0.3 . 1 . . . . . 116 LYS CB . 50971 1 555 . 1 . 1 116 116 LYS N N 15 119.831 0.3 . 1 . . . . . 116 LYS N . 50971 1 556 . 1 . 1 117 117 ALA H H 1 7.125 0.020 . 1 . . . . . 117 ALA H . 50971 1 557 . 1 . 1 117 117 ALA C C 13 178.901 0.3 . 1 . . . . . 117 ALA C . 50971 1 558 . 1 . 1 117 117 ALA CA C 13 54.479 0.3 . 1 . . . . . 117 ALA CA . 50971 1 559 . 1 . 1 117 117 ALA CB C 13 18.389 0.3 . 1 . . . . . 117 ALA CB . 50971 1 560 . 1 . 1 117 117 ALA N N 15 119.263 0.3 . 1 . . . . . 117 ALA N . 50971 1 561 . 1 . 1 118 118 MET H H 1 7.354 0.020 . 1 . . . . . 118 MET H . 50971 1 562 . 1 . 1 118 118 MET C C 13 175.302 0.3 . 1 . . . . . 118 MET C . 50971 1 563 . 1 . 1 118 118 MET CA C 13 58.440 0.3 . 1 . . . . . 118 MET CA . 50971 1 564 . 1 . 1 118 118 MET CB C 13 31.512 0.3 . 1 . . . . . 118 MET CB . 50971 1 565 . 1 . 1 118 118 MET N N 15 113.621 0.3 . 1 . . . . . 118 MET N . 50971 1 566 . 1 . 1 119 119 ASN H H 1 7.054 0.020 . 1 . . . . . 119 ASN H . 50971 1 567 . 1 . 1 119 119 ASN C C 13 174.824 0.3 . 1 . . . . . 119 ASN C . 50971 1 568 . 1 . 1 119 119 ASN CA C 13 54.389 0.3 . 1 . . . . . 119 ASN CA . 50971 1 569 . 1 . 1 119 119 ASN CB C 13 38.170 0.3 . 1 . . . . . 119 ASN CB . 50971 1 570 . 1 . 1 119 119 ASN N N 15 110.815 0.3 . 1 . . . . . 119 ASN N . 50971 1 571 . 1 . 1 120 120 ALA H H 1 6.478 0.020 . 1 . . . . . 120 ALA H . 50971 1 572 . 1 . 1 120 120 ALA C C 13 175.202 0.3 . 1 . . . . . 120 ALA C . 50971 1 573 . 1 . 1 120 120 ALA CA C 13 52.540 0.3 . 1 . . . . . 120 ALA CA . 50971 1 574 . 1 . 1 120 120 ALA CB C 13 18.110 0.3 . 1 . . . . . 120 ALA CB . 50971 1 575 . 1 . 1 120 120 ALA N N 15 119.871 0.3 . 1 . . . . . 120 ALA N . 50971 1 576 . 1 . 1 121 121 TYR H H 1 7.124 0.020 . 1 . . . . . 121 TYR H . 50971 1 577 . 1 . 1 121 121 TYR CA C 13 54.810 0.3 . 1 . . . . . 121 TYR CA . 50971 1 578 . 1 . 1 121 121 TYR CB C 13 38.880 0.3 . 1 . . . . . 121 TYR CB . 50971 1 579 . 1 . 1 121 121 TYR N N 15 118.853 0.3 . 1 . . . . . 121 TYR N . 50971 1 580 . 1 . 1 122 122 PRO C C 13 175.680 0.3 . 1 . . . . . 122 PRO C . 50971 1 581 . 1 . 1 122 122 PRO CA C 13 64.730 0.3 . 1 . . . . . 122 PRO CA . 50971 1 582 . 1 . 1 122 122 PRO CB C 13 32.300 0.3 . 1 . . . . . 122 PRO CB . 50971 1 583 . 1 . 1 123 123 LEU H H 1 7.502 0.020 . 1 . . . . . 123 LEU H . 50971 1 584 . 1 . 1 123 123 LEU C C 13 174.902 0.3 . 1 . . . . . 123 LEU C . 50971 1 585 . 1 . 1 123 123 LEU CA C 13 55.471 0.3 . 1 . . . . . 123 LEU CA . 50971 1 586 . 1 . 1 123 123 LEU CB C 13 44.035 0.3 . 1 . . . . . 123 LEU CB . 50971 1 587 . 1 . 1 123 123 LEU N N 15 118.150 0.3 . 1 . . . . . 123 LEU N . 50971 1 588 . 1 . 1 124 124 VAL H H 1 8.844 0.020 . 1 . . . . . 124 VAL H . 50971 1 589 . 1 . 1 124 124 VAL C C 13 173.194 0.3 . 1 . . . . . 124 VAL C . 50971 1 590 . 1 . 1 124 124 VAL CA C 13 61.010 0.3 . 1 . . . . . 124 VAL CA . 50971 1 591 . 1 . 1 124 124 VAL CB C 13 35.713 0.3 . 1 . . . . . 124 VAL CB . 50971 1 592 . 1 . 1 124 124 VAL N N 15 130.404 0.3 . 1 . . . . . 124 VAL N . 50971 1 593 . 1 . 1 125 125 VAL H H 1 8.919 0.020 . 1 . . . . . 125 VAL H . 50971 1 594 . 1 . 1 125 125 VAL C C 13 174.119 0.3 . 1 . . . . . 125 VAL C . 50971 1 595 . 1 . 1 125 125 VAL CA C 13 61.088 0.3 . 1 . . . . . 125 VAL CA . 50971 1 596 . 1 . 1 125 125 VAL CB C 13 33.430 0.3 . 1 . . . . . 125 VAL CB . 50971 1 597 . 1 . 1 125 125 VAL N N 15 127.755 0.3 . 1 . . . . . 125 VAL N . 50971 1 598 . 1 . 1 126 126 THR H H 1 9.052 0.020 . 1 . . . . . 126 THR H . 50971 1 599 . 1 . 1 126 126 THR CA C 13 56.610 0.3 . 1 . . . . . 126 THR CA . 50971 1 600 . 1 . 1 126 126 THR CB C 13 72.690 0.3 . 1 . . . . . 126 THR CB . 50971 1 601 . 1 . 1 126 126 THR N N 15 121.099 0.3 . 1 . . . . . 126 THR N . 50971 1 602 . 1 . 1 127 127 PRO C C 13 176.572 0.3 . 1 . . . . . 127 PRO C . 50971 1 603 . 1 . 1 127 127 PRO CA C 13 62.020 0.3 . 1 . . . . . 127 PRO CA . 50971 1 604 . 1 . 1 127 127 PRO CB C 13 33.270 0.3 . 1 . . . . . 127 PRO CB . 50971 1 605 . 1 . 1 128 128 LEU H H 1 8.694 0.020 . 1 . . . . . 128 LEU H . 50971 1 606 . 1 . 1 128 128 LEU C C 13 176.416 0.3 . 1 . . . . . 128 LEU C . 50971 1 607 . 1 . 1 128 128 LEU CA C 13 53.942 0.3 . 1 . . . . . 128 LEU CA . 50971 1 608 . 1 . 1 128 128 LEU CB C 13 41.480 0.3 . 1 . . . . . 128 LEU CB . 50971 1 609 . 1 . 1 128 128 LEU N N 15 117.363 0.3 . 1 . . . . . 128 LEU N . 50971 1 610 . 1 . 1 129 129 VAL H H 1 7.304 0.020 . 1 . . . . . 129 VAL H . 50971 1 611 . 1 . 1 129 129 VAL C C 13 176.094 0.3 . 1 . . . . . 129 VAL C . 50971 1 612 . 1 . 1 129 129 VAL CA C 13 65.680 0.3 . 1 . . . . . 129 VAL CA . 50971 1 613 . 1 . 1 129 129 VAL CB C 13 31.484 0.3 . 1 . . . . . 129 VAL CB . 50971 1 614 . 1 . 1 129 129 VAL N N 15 127.484 0.3 . 1 . . . . . 129 VAL N . 50971 1 615 . 1 . 1 130 130 SER H H 1 8.666 0.020 . 1 . . . . . 130 SER H . 50971 1 616 . 1 . 1 130 130 SER C C 13 171.297 0.3 . 1 . . . . . 130 SER C . 50971 1 617 . 1 . 1 130 130 SER CA C 13 65.816 0.3 . 1 . . . . . 130 SER CA . 50971 1 618 . 1 . 1 130 130 SER CB C 13 60.912 0.3 . 1 . . . . . 130 SER CB . 50971 1 619 . 1 . 1 130 130 SER N N 15 119.049 0.3 . 1 . . . . . 130 SER N . 50971 1 620 . 1 . 1 131 131 ALA H H 1 7.190 0.020 . 1 . . . . . 131 ALA H . 50971 1 621 . 1 . 1 131 131 ALA C C 13 177.892 0.3 . 1 . . . . . 131 ALA C . 50971 1 622 . 1 . 1 131 131 ALA CA C 13 51.812 0.3 . 1 . . . . . 131 ALA CA . 50971 1 623 . 1 . 1 131 131 ALA CB C 13 20.460 0.3 . 1 . . . . . 131 ALA CB . 50971 1 624 . 1 . 1 131 131 ALA N N 15 118.012 0.3 . 1 . . . . . 131 ALA N . 50971 1 625 . 1 . 1 132 132 GLY H H 1 9.617 0.020 . 1 . . . . . 132 GLY H . 50971 1 626 . 1 . 1 132 132 GLY C C 13 176.225 0.3 . 1 . . . . . 132 GLY C . 50971 1 627 . 1 . 1 132 132 GLY CA C 13 45.048 0.3 . 1 . . . . . 132 GLY CA . 50971 1 628 . 1 . 1 132 132 GLY N N 15 114.406 0.3 . 1 . . . . . 132 GLY N . 50971 1 629 . 1 . 1 133 133 ILE H H 1 8.791 0.020 . 1 . . . . . 133 ILE H . 50971 1 630 . 1 . 1 133 133 ILE CA C 13 63.820 0.3 . 1 . . . . . 133 ILE CA . 50971 1 631 . 1 . 1 133 133 ILE CB C 13 38.400 0.3 . 1 . . . . . 133 ILE CB . 50971 1 632 . 1 . 1 133 133 ILE N N 15 129.084 0.3 . 1 . . . . . 133 ILE N . 50971 1 633 . 1 . 1 134 134 PHE H H 1 8.085 0.020 . 1 . . . . . 134 PHE H . 50971 1 634 . 1 . 1 134 134 PHE C C 13 178.589 0.3 . 1 . . . . . 134 PHE C . 50971 1 635 . 1 . 1 134 134 PHE CA C 13 54.803 0.3 . 1 . . . . . 134 PHE CA . 50971 1 636 . 1 . 1 134 134 PHE CB C 13 36.493 0.3 . 1 . . . . . 134 PHE CB . 50971 1 637 . 1 . 1 134 134 PHE N N 15 116.668 0.3 . 1 . . . . . 134 PHE N . 50971 1 638 . 1 . 1 135 135 GLY H H 1 7.623 0.020 . 1 . . . . . 135 GLY H . 50971 1 639 . 1 . 1 135 135 GLY C C 13 175.159 0.3 . 1 . . . . . 135 GLY C . 50971 1 640 . 1 . 1 135 135 GLY CA C 13 48.212 0.3 . 1 . . . . . 135 GLY CA . 50971 1 641 . 1 . 1 135 135 GLY N N 15 102.533 0.3 . 1 . . . . . 135 GLY N . 50971 1 642 . 1 . 1 136 136 VAL H H 1 9.190 0.020 . 1 . . . . . 136 VAL H . 50971 1 643 . 1 . 1 136 136 VAL C C 13 176.281 0.3 . 1 . . . . . 136 VAL C . 50971 1 644 . 1 . 1 136 136 VAL CA C 13 62.548 0.3 . 1 . . . . . 136 VAL CA . 50971 1 645 . 1 . 1 136 136 VAL CB C 13 31.650 0.3 . 1 . . . . . 136 VAL CB . 50971 1 646 . 1 . 1 136 136 VAL N N 15 125.008 0.3 . 1 . . . . . 136 VAL N . 50971 1 647 . 1 . 1 137 137 LYS H H 1 8.540 0.020 . 1 . . . . . 137 LYS H . 50971 1 648 . 1 . 1 137 137 LYS CA C 13 55.635 0.3 . 1 . . . . . 137 LYS CA . 50971 1 649 . 1 . 1 137 137 LYS CB C 13 31.800 0.3 . 1 . . . . . 137 LYS CB . 50971 1 650 . 1 . 1 137 137 LYS N N 15 127.292 0.3 . 1 . . . . . 137 LYS N . 50971 1 651 . 1 . 1 138 138 PRO C C 13 177.404 0.3 . 1 . . . . . 138 PRO C . 50971 1 652 . 1 . 1 138 138 PRO CA C 13 66.790 0.3 . 1 . . . . . 138 PRO CA . 50971 1 653 . 1 . 1 138 138 PRO CB C 13 32.230 0.3 . 1 . . . . . 138 PRO CB . 50971 1 654 . 1 . 1 139 139 ALA H H 1 8.646 0.020 . 1 . . . . . 139 ALA H . 50971 1 655 . 1 . 1 139 139 ALA C C 13 180.064 0.3 . 1 . . . . . 139 ALA C . 50971 1 656 . 1 . 1 139 139 ALA CA C 13 55.654 0.3 . 1 . . . . . 139 ALA CA . 50971 1 657 . 1 . 1 139 139 ALA CB C 13 18.690 0.3 . 1 . . . . . 139 ALA CB . 50971 1 658 . 1 . 1 139 139 ALA N N 15 115.235 0.3 . 1 . . . . . 139 ALA N . 50971 1 659 . 1 . 1 140 140 VAL H H 1 7.285 0.020 . 1 . . . . . 140 VAL H . 50971 1 660 . 1 . 1 140 140 VAL C C 13 177.542 0.3 . 1 . . . . . 140 VAL C . 50971 1 661 . 1 . 1 140 140 VAL CA C 13 65.542 0.3 . 1 . . . . . 140 VAL CA . 50971 1 662 . 1 . 1 140 140 VAL CB C 13 31.716 0.3 . 1 . . . . . 140 VAL CB . 50971 1 663 . 1 . 1 140 140 VAL N N 15 118.091 0.3 . 1 . . . . . 140 VAL N . 50971 1 664 . 1 . 1 141 141 SER H H 1 7.351 0.020 . 1 . . . . . 141 SER H . 50971 1 665 . 1 . 1 141 141 SER C C 13 176.827 0.3 . 1 . . . . . 141 SER C . 50971 1 666 . 1 . 1 141 141 SER CA C 13 61.810 0.3 . 1 . . . . . 141 SER CA . 50971 1 667 . 1 . 1 141 141 SER CB C 13 63.490 0.3 . 1 . . . . . 141 SER CB . 50971 1 668 . 1 . 1 141 141 SER N N 15 111.795 0.3 . 1 . . . . . 141 SER N . 50971 1 669 . 1 . 1 142 142 PHE H H 1 8.803 0.020 . 1 . . . . . 142 PHE H . 50971 1 670 . 1 . 1 142 142 PHE C C 13 175.398 0.3 . 1 . . . . . 142 PHE C . 50971 1 671 . 1 . 1 142 142 PHE CA C 13 60.470 0.3 . 1 . . . . . 142 PHE CA . 50971 1 672 . 1 . 1 142 142 PHE CB C 13 40.083 0.3 . 1 . . . . . 142 PHE CB . 50971 1 673 . 1 . 1 142 142 PHE N N 15 116.573 0.3 . 1 . . . . . 142 PHE N . 50971 1 674 . 1 . 1 143 143 ASP H H 1 7.653 0.020 . 1 . . . . . 143 ASP H . 50971 1 675 . 1 . 1 143 143 ASP C C 13 178.297 0.3 . 1 . . . . . 143 ASP C . 50971 1 676 . 1 . 1 143 143 ASP CA C 13 58.020 0.3 . 1 . . . . . 143 ASP CA . 50971 1 677 . 1 . 1 143 143 ASP CB C 13 41.927 0.3 . 1 . . . . . 143 ASP CB . 50971 1 678 . 1 . 1 143 143 ASP N N 15 118.312 0.3 . 1 . . . . . 143 ASP N . 50971 1 679 . 1 . 1 144 144 TYR H H 1 7.619 0.020 . 1 . . . . . 144 TYR H . 50971 1 680 . 1 . 1 144 144 TYR C C 13 176.742 0.3 . 1 . . . . . 144 TYR C . 50971 1 681 . 1 . 1 144 144 TYR CA C 13 64.000 0.3 . 1 . . . . . 144 TYR CA . 50971 1 682 . 1 . 1 144 144 TYR CB C 13 39.287 0.3 . 1 . . . . . 144 TYR CB . 50971 1 683 . 1 . 1 144 144 TYR N N 15 114.506 0.3 . 1 . . . . . 144 TYR N . 50971 1 684 . 1 . 1 145 145 LEU H H 1 7.273 0.020 . 1 . . . . . 145 LEU H . 50971 1 685 . 1 . 1 145 145 LEU C C 13 178.216 0.3 . 1 . . . . . 145 LEU C . 50971 1 686 . 1 . 1 145 145 LEU CA C 13 59.266 0.3 . 1 . . . . . 145 LEU CA . 50971 1 687 . 1 . 1 145 145 LEU CB C 13 39.983 0.3 . 1 . . . . . 145 LEU CB . 50971 1 688 . 1 . 1 145 145 LEU N N 15 121.548 0.3 . 1 . . . . . 145 LEU N . 50971 1 689 . 1 . 1 146 146 ILE H H 1 8.087 0.020 . 1 . . . . . 146 ILE H . 50971 1 690 . 1 . 1 146 146 ILE C C 13 178.661 0.3 . 1 . . . . . 146 ILE C . 50971 1 691 . 1 . 1 146 146 ILE CA C 13 63.570 0.3 . 1 . . . . . 146 ILE CA . 50971 1 692 . 1 . 1 146 146 ILE CB C 13 37.002 0.3 . 1 . . . . . 146 ILE CB . 50971 1 693 . 1 . 1 146 146 ILE N N 15 116.632 0.3 . 1 . . . . . 146 ILE N . 50971 1 694 . 1 . 1 147 147 ARG H H 1 7.547 0.020 . 1 . . . . . 147 ARG H . 50971 1 695 . 1 . 1 147 147 ARG C C 13 178.176 0.3 . 1 . . . . . 147 ARG C . 50971 1 696 . 1 . 1 147 147 ARG CA C 13 59.114 0.3 . 1 . . . . . 147 ARG CA . 50971 1 697 . 1 . 1 147 147 ARG CB C 13 30.890 0.3 . 1 . . . . . 147 ARG CB . 50971 1 698 . 1 . 1 147 147 ARG N N 15 117.972 0.3 . 1 . . . . . 147 ARG N . 50971 1 699 . 1 . 1 148 148 GLU H H 1 7.405 0.020 . 1 . . . . . 148 GLU H . 50971 1 700 . 1 . 1 148 148 GLU C C 13 178.918 0.3 . 1 . . . . . 148 GLU C . 50971 1 701 . 1 . 1 148 148 GLU CA C 13 55.320 0.3 . 1 . . . . . 148 GLU CA . 50971 1 702 . 1 . 1 148 148 GLU CB C 13 31.391 0.3 . 1 . . . . . 148 GLU CB . 50971 1 703 . 1 . 1 148 148 GLU N N 15 113.766 0.3 . 1 . . . . . 148 GLU N . 50971 1 704 . 1 . 1 149 149 ALA H H 1 8.143 0.020 . 1 . . . . . 149 ALA H . 50971 1 705 . 1 . 1 149 149 ALA C C 13 178.338 0.3 . 1 . . . . . 149 ALA C . 50971 1 706 . 1 . 1 149 149 ALA CA C 13 55.089 0.3 . 1 . . . . . 149 ALA CA . 50971 1 707 . 1 . 1 149 149 ALA CB C 13 18.545 0.3 . 1 . . . . . 149 ALA CB . 50971 1 708 . 1 . 1 149 149 ALA N N 15 122.754 0.3 . 1 . . . . . 149 ALA N . 50971 1 709 . 1 . 1 150 150 LYS H H 1 9.108 0.020 . 1 . . . . . 150 LYS H . 50971 1 710 . 1 . 1 150 150 LYS C C 13 175.371 0.3 . 1 . . . . . 150 LYS C . 50971 1 711 . 1 . 1 150 150 LYS CA C 13 55.178 0.3 . 1 . . . . . 150 LYS CA . 50971 1 712 . 1 . 1 150 150 LYS CB C 13 34.420 0.3 . 1 . . . . . 150 LYS CB . 50971 1 713 . 1 . 1 150 150 LYS N N 15 122.602 0.3 . 1 . . . . . 150 LYS N . 50971 1 714 . 1 . 1 151 151 THR H H 1 7.058 0.020 . 1 . . . . . 151 THR H . 50971 1 715 . 1 . 1 151 151 THR C C 13 171.686 0.3 . 1 . . . . . 151 THR C . 50971 1 716 . 1 . 1 151 151 THR CA C 13 57.628 0.3 . 1 . . . . . 151 THR CA . 50971 1 717 . 1 . 1 151 151 THR CB C 13 70.380 0.3 . 1 . . . . . 151 THR CB . 50971 1 718 . 1 . 1 151 151 THR N N 15 115.617 0.3 . 1 . . . . . 151 THR N . 50971 1 719 . 1 . 1 152 152 ARG H H 1 7.413 0.020 . 1 . . . . . 152 ARG H . 50971 1 720 . 1 . 1 152 152 ARG C C 13 174.057 0.3 . 1 . . . . . 152 ARG C . 50971 1 721 . 1 . 1 152 152 ARG CA C 13 57.088 0.3 . 1 . . . . . 152 ARG CA . 50971 1 722 . 1 . 1 152 152 ARG CB C 13 29.551 0.3 . 1 . . . . . 152 ARG CB . 50971 1 723 . 1 . 1 152 152 ARG N N 15 120.508 0.3 . 1 . . . . . 152 ARG N . 50971 1 724 . 1 . 1 153 153 VAL H H 1 8.674 0.020 . 1 . . . . . 153 VAL H . 50971 1 725 . 1 . 1 153 153 VAL C C 13 175.228 0.3 . 1 . . . . . 153 VAL C . 50971 1 726 . 1 . 1 153 153 VAL CA C 13 61.142 0.3 . 1 . . . . . 153 VAL CA . 50971 1 727 . 1 . 1 153 153 VAL CB C 13 35.028 0.3 . 1 . . . . . 153 VAL CB . 50971 1 728 . 1 . 1 153 153 VAL N N 15 126.849 0.3 . 1 . . . . . 153 VAL N . 50971 1 729 . 1 . 1 154 154 LEU H H 1 9.200 0.020 . 1 . . . . . 154 LEU H . 50971 1 730 . 1 . 1 154 154 LEU C C 13 174.735 0.3 . 1 . . . . . 154 LEU C . 50971 1 731 . 1 . 1 154 154 LEU CA C 13 52.790 0.3 . 1 . . . . . 154 LEU CA . 50971 1 732 . 1 . 1 154 154 LEU CB C 13 41.690 0.3 . 1 . . . . . 154 LEU CB . 50971 1 733 . 1 . 1 154 154 LEU N N 15 129.253 0.3 . 1 . . . . . 154 LEU N . 50971 1 734 . 1 . 1 155 155 VAL H H 1 8.998 0.020 . 1 . . . . . 155 VAL H . 50971 1 735 . 1 . 1 155 155 VAL C C 13 174.362 0.3 . 1 . . . . . 155 VAL C . 50971 1 736 . 1 . 1 155 155 VAL CA C 13 58.812 0.3 . 1 . . . . . 155 VAL CA . 50971 1 737 . 1 . 1 155 155 VAL CB C 13 32.750 0.3 . 1 . . . . . 155 VAL CB . 50971 1 738 . 1 . 1 155 155 VAL N N 15 124.929 0.3 . 1 . . . . . 155 VAL N . 50971 1 739 . 1 . 1 156 156 VAL H H 1 8.915 0.020 . 1 . . . . . 156 VAL H . 50971 1 740 . 1 . 1 156 156 VAL C C 13 176.413 0.3 . 1 . . . . . 156 VAL C . 50971 1 741 . 1 . 1 156 156 VAL CA C 13 60.307 0.3 . 1 . . . . . 156 VAL CA . 50971 1 742 . 1 . 1 156 156 VAL CB C 13 33.040 0.3 . 1 . . . . . 156 VAL CB . 50971 1 743 . 1 . 1 156 156 VAL N N 15 128.578 0.3 . 1 . . . . . 156 VAL N . 50971 1 744 . 1 . 1 157 157 VAL H H 1 9.127 0.020 . 1 . . . . . 157 VAL H . 50971 1 745 . 1 . 1 157 157 VAL C C 13 174.035 0.3 . 1 . . . . . 157 VAL C . 50971 1 746 . 1 . 1 157 157 VAL CA C 13 59.733 0.3 . 1 . . . . . 157 VAL CA . 50971 1 747 . 1 . 1 157 157 VAL CB C 13 34.278 0.3 . 1 . . . . . 157 VAL CB . 50971 1 748 . 1 . 1 157 157 VAL N N 15 122.116 0.3 . 1 . . . . . 157 VAL N . 50971 1 749 . 1 . 1 158 158 ASN H H 1 8.254 0.020 . 1 . . . . . 158 ASN H . 50971 1 750 . 1 . 1 158 158 ASN C C 13 175.324 0.3 . 1 . . . . . 158 ASN C . 50971 1 751 . 1 . 1 158 158 ASN CA C 13 52.575 0.3 . 1 . . . . . 158 ASN CA . 50971 1 752 . 1 . 1 158 158 ASN CB C 13 37.352 0.3 . 1 . . . . . 158 ASN CB . 50971 1 753 . 1 . 1 158 158 ASN N N 15 119.138 0.3 . 1 . . . . . 158 ASN N . 50971 1 754 . 1 . 1 159 159 SER H H 1 7.090 0.020 . 1 . . . . . 159 SER H . 50971 1 755 . 1 . 1 159 159 SER C C 13 178.074 0.3 . 1 . . . . . 159 SER C . 50971 1 756 . 1 . 1 159 159 SER CA C 13 55.420 0.3 . 1 . . . . . 159 SER CA . 50971 1 757 . 1 . 1 159 159 SER CB C 13 64.668 0.3 . 1 . . . . . 159 SER CB . 50971 1 758 . 1 . 1 159 159 SER N N 15 113.452 0.3 . 1 . . . . . 159 SER N . 50971 1 759 . 1 . 1 160 160 GLN H H 1 9.257 0.020 . 1 . . . . . 160 GLN H . 50971 1 760 . 1 . 1 160 160 GLN C C 13 177.141 0.3 . 1 . . . . . 160 GLN C . 50971 1 761 . 1 . 1 160 160 GLN CA C 13 59.764 0.3 . 1 . . . . . 160 GLN CA . 50971 1 762 . 1 . 1 160 160 GLN CB C 13 28.570 0.3 . 1 . . . . . 160 GLN CB . 50971 1 763 . 1 . 1 160 160 GLN N N 15 129.976 0.3 . 1 . . . . . 160 GLN N . 50971 1 764 . 1 . 1 161 161 ASP H H 1 8.249 0.020 . 1 . . . . . 161 ASP H . 50971 1 765 . 1 . 1 161 161 ASP C C 13 179.097 0.3 . 1 . . . . . 161 ASP C . 50971 1 766 . 1 . 1 161 161 ASP CA C 13 57.635 0.3 . 1 . . . . . 161 ASP CA . 50971 1 767 . 1 . 1 161 161 ASP CB C 13 40.340 0.3 . 1 . . . . . 161 ASP CB . 50971 1 768 . 1 . 1 161 161 ASP N N 15 119.158 0.3 . 1 . . . . . 161 ASP N . 50971 1 769 . 1 . 1 162 162 VAL H H 1 7.484 0.020 . 1 . . . . . 162 VAL H . 50971 1 770 . 1 . 1 162 162 VAL C C 13 178.049 0.3 . 1 . . . . . 162 VAL C . 50971 1 771 . 1 . 1 162 162 VAL CA C 13 66.172 0.3 . 1 . . . . . 162 VAL CA . 50971 1 772 . 1 . 1 162 162 VAL CB C 13 32.387 0.3 . 1 . . . . . 162 VAL CB . 50971 1 773 . 1 . 1 162 162 VAL N N 15 121.789 0.3 . 1 . . . . . 162 VAL N . 50971 1 774 . 1 . 1 163 163 TYR H H 1 8.287 0.020 . 1 . . . . . 163 TYR H . 50971 1 775 . 1 . 1 163 163 TYR C C 13 178.126 0.3 . 1 . . . . . 163 TYR C . 50971 1 776 . 1 . 1 163 163 TYR CA C 13 63.215 0.3 . 1 . . . . . 163 TYR CA . 50971 1 777 . 1 . 1 163 163 TYR CB C 13 39.742 0.3 . 1 . . . . . 163 TYR CB . 50971 1 778 . 1 . 1 163 163 TYR N N 15 120.500 0.3 . 1 . . . . . 163 TYR N . 50971 1 779 . 1 . 1 164 164 LYS H H 1 8.664 0.020 . 1 . . . . . 164 LYS H . 50971 1 780 . 1 . 1 164 164 LYS C C 13 178.701 0.3 . 1 . . . . . 164 LYS C . 50971 1 781 . 1 . 1 164 164 LYS CA C 13 59.810 0.3 . 1 . . . . . 164 LYS CA . 50971 1 782 . 1 . 1 164 164 LYS CB C 13 32.220 0.3 . 1 . . . . . 164 LYS CB . 50971 1 783 . 1 . 1 164 164 LYS N N 15 118.719 0.3 . 1 . . . . . 164 LYS N . 50971 1 784 . 1 . 1 165 165 SER H H 1 7.638 0.020 . 1 . . . . . 165 SER H . 50971 1 785 . 1 . 1 165 165 SER C C 13 175.671 0.3 . 1 . . . . . 165 SER C . 50971 1 786 . 1 . 1 165 165 SER CA C 13 61.493 0.3 . 1 . . . . . 165 SER CA . 50971 1 787 . 1 . 1 165 165 SER CB C 13 63.475 0.3 . 1 . . . . . 165 SER CB . 50971 1 788 . 1 . 1 165 165 SER N N 15 113.811 0.3 . 1 . . . . . 165 SER N . 50971 1 789 . 1 . 1 166 166 LEU H H 1 7.542 0.020 . 1 . . . . . 166 LEU H . 50971 1 790 . 1 . 1 166 166 LEU C C 13 177.205 0.3 . 1 . . . . . 166 LEU C . 50971 1 791 . 1 . 1 166 166 LEU CA C 13 55.974 0.3 . 1 . . . . . 166 LEU CA . 50971 1 792 . 1 . 1 166 166 LEU CB C 13 41.700 0.3 . 1 . . . . . 166 LEU CB . 50971 1 793 . 1 . 1 166 166 LEU N N 15 118.950 0.3 . 1 . . . . . 166 LEU N . 50971 1 794 . 1 . 1 167 167 THR H H 1 7.291 0.020 . 1 . . . . . 167 THR H . 50971 1 795 . 1 . 1 167 167 THR C C 13 174.945 0.3 . 1 . . . . . 167 THR C . 50971 1 796 . 1 . 1 167 167 THR CA C 13 62.598 0.3 . 1 . . . . . 167 THR CA . 50971 1 797 . 1 . 1 167 167 THR CB C 13 70.256 0.3 . 1 . . . . . 167 THR CB . 50971 1 798 . 1 . 1 167 167 THR N N 15 105.145 0.3 . 1 . . . . . 167 THR N . 50971 1 799 . 1 . 1 168 168 ILE H H 1 7.306 0.020 . 1 . . . . . 168 ILE H . 50971 1 800 . 1 . 1 168 168 ILE C C 13 175.876 0.3 . 1 . . . . . 168 ILE C . 50971 1 801 . 1 . 1 168 168 ILE CA C 13 61.746 0.3 . 1 . . . . . 168 ILE CA . 50971 1 802 . 1 . 1 168 168 ILE CB C 13 38.460 0.3 . 1 . . . . . 168 ILE CB . 50971 1 803 . 1 . 1 168 168 ILE N N 15 118.546 0.3 . 1 . . . . . 168 ILE N . 50971 1 804 . 1 . 1 169 169 VAL H H 1 7.500 0.020 . 1 . . . . . 169 VAL H . 50971 1 805 . 1 . 1 169 169 VAL C C 13 175.540 0.3 . 1 . . . . . 169 VAL C . 50971 1 806 . 1 . 1 169 169 VAL CA C 13 62.414 0.3 . 1 . . . . . 169 VAL CA . 50971 1 807 . 1 . 1 169 169 VAL CB C 13 33.073 0.3 . 1 . . . . . 169 VAL CB . 50971 1 808 . 1 . 1 169 169 VAL N N 15 121.637 0.3 . 1 . . . . . 169 VAL N . 50971 1 809 . 1 . 1 170 170 ASP H H 1 8.374 0.020 . 1 . . . . . 170 ASP H . 50971 1 810 . 1 . 1 170 170 ASP C C 13 175.765 0.3 . 1 . . . . . 170 ASP C . 50971 1 811 . 1 . 1 170 170 ASP CA C 13 54.496 0.3 . 1 . . . . . 170 ASP CA . 50971 1 812 . 1 . 1 170 170 ASP CB C 13 41.558 0.3 . 1 . . . . . 170 ASP CB . 50971 1 813 . 1 . 1 170 170 ASP N N 15 124.373 0.3 . 1 . . . . . 170 ASP N . 50971 1 814 . 1 . 1 171 171 ILE H H 1 8.178 0.020 . 1 . . . . . 171 ILE H . 50971 1 815 . 1 . 1 171 171 ILE CA C 13 59.863 0.3 . 1 . . . . . 171 ILE CA . 50971 1 816 . 1 . 1 171 171 ILE CB C 13 43.301 0.3 . 1 . . . . . 171 ILE CB . 50971 1 817 . 1 . 1 171 171 ILE N N 15 122.739 0.3 . 1 . . . . . 171 ILE N . 50971 1 818 . 1 . 1 173 173 GLN H H 1 8.128 0.020 . 1 . . . . . 173 GLN H . 50971 1 819 . 1 . 1 173 173 GLN C C 13 176.443 0.3 . 1 . . . . . 173 GLN C . 50971 1 820 . 1 . 1 173 173 GLN CA C 13 56.537 0.3 . 1 . . . . . 173 GLN CA . 50971 1 821 . 1 . 1 173 173 GLN CB C 13 29.014 0.3 . 1 . . . . . 173 GLN CB . 50971 1 822 . 1 . 1 173 173 GLN N N 15 122.622 0.3 . 1 . . . . . 173 GLN N . 50971 1 823 . 1 . 1 174 174 LEU H H 1 8.122 0.020 . 1 . . . . . 174 LEU H . 50971 1 824 . 1 . 1 174 174 LEU C C 13 177.740 0.3 . 1 . . . . . 174 LEU C . 50971 1 825 . 1 . 1 174 174 LEU CA C 13 56.224 0.3 . 1 . . . . . 174 LEU CA . 50971 1 826 . 1 . 1 174 174 LEU CB C 13 42.491 0.3 . 1 . . . . . 174 LEU CB . 50971 1 827 . 1 . 1 174 174 LEU N N 15 122.519 0.3 . 1 . . . . . 174 LEU N . 50971 1 828 . 1 . 1 175 175 GLU H H 1 8.244 0.020 . 1 . . . . . 175 GLU H . 50971 1 829 . 1 . 1 175 175 GLU C C 13 176.729 0.3 . 1 . . . . . 175 GLU C . 50971 1 830 . 1 . 1 175 175 GLU CA C 13 57.056 0.3 . 1 . . . . . 175 GLU CA . 50971 1 831 . 1 . 1 175 175 GLU CB C 13 30.052 0.3 . 1 . . . . . 175 GLU CB . 50971 1 832 . 1 . 1 175 175 GLU N N 15 120.257 0.3 . 1 . . . . . 175 GLU N . 50971 1 833 . 1 . 1 176 176 LEU H H 1 7.985 0.020 . 1 . . . . . 176 LEU H . 50971 1 834 . 1 . 1 176 176 LEU C C 13 177.581 0.3 . 1 . . . . . 176 LEU C . 50971 1 835 . 1 . 1 176 176 LEU CA C 13 56.033 0.3 . 1 . . . . . 176 LEU CA . 50971 1 836 . 1 . 1 176 176 LEU CB C 13 42.427 0.3 . 1 . . . . . 176 LEU CB . 50971 1 837 . 1 . 1 176 176 LEU N N 15 121.933 0.3 . 1 . . . . . 176 LEU N . 50971 1 838 . 1 . 1 177 177 GLU H H 1 8.250 0.020 . 1 . . . . . 177 GLU H . 50971 1 839 . 1 . 1 177 177 GLU C C 13 176.539 0.3 . 1 . . . . . 177 GLU C . 50971 1 840 . 1 . 1 177 177 GLU CA C 13 56.999 0.3 . 1 . . . . . 177 GLU CA . 50971 1 841 . 1 . 1 177 177 GLU CB C 13 29.898 0.3 . 1 . . . . . 177 GLU CB . 50971 1 842 . 1 . 1 177 177 GLU N N 15 120.386 0.3 . 1 . . . . . 177 GLU N . 50971 1 843 . 1 . 1 178 178 HIS H H 1 8.121 0.020 . 1 . . . . . 178 HIS H . 50971 1 844 . 1 . 1 178 178 HIS C C 13 174.017 0.3 . 1 . . . . . 178 HIS C . 50971 1 845 . 1 . 1 178 178 HIS CA C 13 55.941 0.3 . 1 . . . . . 178 HIS CA . 50971 1 846 . 1 . 1 178 178 HIS CB C 13 30.326 0.3 . 1 . . . . . 178 HIS CB . 50971 1 847 . 1 . 1 178 178 HIS N N 15 119.635 0.3 . 1 . . . . . 178 HIS N . 50971 1 848 . 1 . 1 179 179 HIS H H 1 8.103 0.020 . 1 . . . . . 179 HIS H . 50971 1 849 . 1 . 1 179 179 HIS CA C 13 57.594 0.3 . 1 . . . . . 179 HIS CA . 50971 1 850 . 1 . 1 179 179 HIS CB C 13 30.594 0.3 . 1 . . . . . 179 HIS CB . 50971 1 851 . 1 . 1 179 179 HIS N N 15 125.171 0.3 . 1 . . . . . 179 HIS N . 50971 1 stop_ save_