data_50446 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50446 _Entry.Title ; 1H, 13C and 15N Backbone Chemical Shift Assignments of SARS-CoV-2 Nsp3a ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-08-26 _Entry.Accession_date 2020-08-26 _Entry.Last_release_date 2020-08-26 _Entry.Original_release_date 2020-08-26 _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 . _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 Nicola Salvi . . . 0000-0003-1515-6908 50446 2 Serafima Guseva . . . . 50446 3 Luiza 'Mamigonian Bessa' . . . . 50446 4 Aldo Camacho-Zarco . . . . 50446 5 Damien Maurin . . . . 50446 6 Laura 'Marino Perez' . . . . 50446 7 Anas Malki . . . . 50446 8 Malene Jensen . R. . . 50446 9 Andreas Schlundt . . . . 50446 10 Harald Schwalbe . . . . 50446 11 Martin Blackledge . . . . 50446 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Univ. Grenoble Alpes, CNRS, CEA, IBS, F-38000 Grenoble' . 50446 2 . 'Institute for Organic Chemistry and Chemical Biology, Institute for Molecular Biosciences' . 50446 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50446 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 474 50446 '15N chemical shifts' 184 50446 '1H chemical shifts' 184 50446 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 . . 2021-04-13 2020-08-26 update BMRB 'update entry citation' 50446 1 . . 2020-12-23 2020-08-26 original author 'original release' 50446 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50446 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33475934 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N backbone chemical shift assignments of SARS-CoV-2 nsp3a ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 15 _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 173 _Citation.Page_last 176 _Citation.Year 2021 _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 Nicola Salvi N. . . . 50446 1 2 'Luiza Mamigonian' Bessa L. M. . . 50446 1 3 Serafima Guseva S. . . . 50446 1 4 Aldo Camacho-Zarco A. . . . 50446 1 5 Damien Maurin D. . . . 50446 1 6 'Laura Marino' Perez L. M. . . 50446 1 7 Anas Malki A. . . . 50446 1 8 Martin Hengesbach M. . . . 50446 1 9 'Sophie Marianne' Korn S. M. . . 50446 1 10 Andreas Schlundt A. . . . 50446 1 11 Harald Schwalbe H. . . . 50446 1 12 Martin Blackledge M. . . . 50446 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50446 _Assembly.ID 1 _Assembly.Name 'SARS-CoV-2 Nsp3a' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Nsp3a 1 $entity_1 . . yes native no no . . . 50446 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50446 _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 ; GAMAPTKVTFGDDTVIEVQG YKSVNITFELDERIDKVLNE KCSAYTVELGTEVNEFACVV ADAVIKTLQPVSELLTPLGI DLDEWSMATYYLFDESGEFK LASHMYCSFYPPDEDEEEGD CEEEEFEPSTQYEYGTEDDY QGKPLEFGATSAALQPEEEQ EEDWLDDDSQQTVGQQDGSE DNQTTTIQTIVEVQPQLEME LTPVVQTIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Sequence starts at G -2 and finishes at E 206. First 3 residues are part of tag. ; _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 209 _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_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes NCBI NC_045512.2 . . . . . . . . . . . . . . . . 50446 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 -2 GLY . 50446 1 2 -1 ALA . 50446 1 3 0 MET . 50446 1 4 1 ALA . 50446 1 5 2 PRO . 50446 1 6 3 THR . 50446 1 7 4 LYS . 50446 1 8 5 VAL . 50446 1 9 6 THR . 50446 1 10 7 PHE . 50446 1 11 8 GLY . 50446 1 12 9 ASP . 50446 1 13 10 ASP . 50446 1 14 11 THR . 50446 1 15 12 VAL . 50446 1 16 13 ILE . 50446 1 17 14 GLU . 50446 1 18 15 VAL . 50446 1 19 16 GLN . 50446 1 20 17 GLY . 50446 1 21 18 TYR . 50446 1 22 19 LYS . 50446 1 23 20 SER . 50446 1 24 21 VAL . 50446 1 25 22 ASN . 50446 1 26 23 ILE . 50446 1 27 24 THR . 50446 1 28 25 PHE . 50446 1 29 26 GLU . 50446 1 30 27 LEU . 50446 1 31 28 ASP . 50446 1 32 29 GLU . 50446 1 33 30 ARG . 50446 1 34 31 ILE . 50446 1 35 32 ASP . 50446 1 36 33 LYS . 50446 1 37 34 VAL . 50446 1 38 35 LEU . 50446 1 39 36 ASN . 50446 1 40 37 GLU . 50446 1 41 38 LYS . 50446 1 42 39 CYS . 50446 1 43 40 SER . 50446 1 44 41 ALA . 50446 1 45 42 TYR . 50446 1 46 43 THR . 50446 1 47 44 VAL . 50446 1 48 45 GLU . 50446 1 49 46 LEU . 50446 1 50 47 GLY . 50446 1 51 48 THR . 50446 1 52 49 GLU . 50446 1 53 50 VAL . 50446 1 54 51 ASN . 50446 1 55 52 GLU . 50446 1 56 53 PHE . 50446 1 57 54 ALA . 50446 1 58 55 CYS . 50446 1 59 56 VAL . 50446 1 60 57 VAL . 50446 1 61 58 ALA . 50446 1 62 59 ASP . 50446 1 63 60 ALA . 50446 1 64 61 VAL . 50446 1 65 62 ILE . 50446 1 66 63 LYS . 50446 1 67 64 THR . 50446 1 68 65 LEU . 50446 1 69 66 GLN . 50446 1 70 67 PRO . 50446 1 71 68 VAL . 50446 1 72 69 SER . 50446 1 73 70 GLU . 50446 1 74 71 LEU . 50446 1 75 72 LEU . 50446 1 76 73 THR . 50446 1 77 74 PRO . 50446 1 78 75 LEU . 50446 1 79 76 GLY . 50446 1 80 77 ILE . 50446 1 81 78 ASP . 50446 1 82 79 LEU . 50446 1 83 80 ASP . 50446 1 84 81 GLU . 50446 1 85 82 TRP . 50446 1 86 83 SER . 50446 1 87 84 MET . 50446 1 88 85 ALA . 50446 1 89 86 THR . 50446 1 90 87 TYR . 50446 1 91 88 TYR . 50446 1 92 89 LEU . 50446 1 93 90 PHE . 50446 1 94 91 ASP . 50446 1 95 92 GLU . 50446 1 96 93 SER . 50446 1 97 94 GLY . 50446 1 98 95 GLU . 50446 1 99 96 PHE . 50446 1 100 97 LYS . 50446 1 101 98 LEU . 50446 1 102 99 ALA . 50446 1 103 100 SER . 50446 1 104 101 HIS . 50446 1 105 102 MET . 50446 1 106 103 TYR . 50446 1 107 104 CYS . 50446 1 108 105 SER . 50446 1 109 106 PHE . 50446 1 110 107 TYR . 50446 1 111 108 PRO . 50446 1 112 109 PRO . 50446 1 113 110 ASP . 50446 1 114 111 GLU . 50446 1 115 112 ASP . 50446 1 116 113 GLU . 50446 1 117 114 GLU . 50446 1 118 115 GLU . 50446 1 119 116 GLY . 50446 1 120 117 ASP . 50446 1 121 118 CYS . 50446 1 122 119 GLU . 50446 1 123 120 GLU . 50446 1 124 121 GLU . 50446 1 125 122 GLU . 50446 1 126 123 PHE . 50446 1 127 124 GLU . 50446 1 128 125 PRO . 50446 1 129 126 SER . 50446 1 130 127 THR . 50446 1 131 128 GLN . 50446 1 132 129 TYR . 50446 1 133 130 GLU . 50446 1 134 131 TYR . 50446 1 135 132 GLY . 50446 1 136 133 THR . 50446 1 137 134 GLU . 50446 1 138 135 ASP . 50446 1 139 136 ASP . 50446 1 140 137 TYR . 50446 1 141 138 GLN . 50446 1 142 139 GLY . 50446 1 143 140 LYS . 50446 1 144 141 PRO . 50446 1 145 142 LEU . 50446 1 146 143 GLU . 50446 1 147 144 PHE . 50446 1 148 145 GLY . 50446 1 149 146 ALA . 50446 1 150 147 THR . 50446 1 151 148 SER . 50446 1 152 149 ALA . 50446 1 153 150 ALA . 50446 1 154 151 LEU . 50446 1 155 152 GLN . 50446 1 156 153 PRO . 50446 1 157 154 GLU . 50446 1 158 155 GLU . 50446 1 159 156 GLU . 50446 1 160 157 GLN . 50446 1 161 158 GLU . 50446 1 162 159 GLU . 50446 1 163 160 ASP . 50446 1 164 161 TRP . 50446 1 165 162 LEU . 50446 1 166 163 ASP . 50446 1 167 164 ASP . 50446 1 168 165 ASP . 50446 1 169 166 SER . 50446 1 170 167 GLN . 50446 1 171 168 GLN . 50446 1 172 169 THR . 50446 1 173 170 VAL . 50446 1 174 171 GLY . 50446 1 175 172 GLN . 50446 1 176 173 GLN . 50446 1 177 174 ASP . 50446 1 178 175 GLY . 50446 1 179 176 SER . 50446 1 180 177 GLU . 50446 1 181 178 ASP . 50446 1 182 179 ASN . 50446 1 183 180 GLN . 50446 1 184 181 THR . 50446 1 185 182 THR . 50446 1 186 183 THR . 50446 1 187 184 ILE . 50446 1 188 185 GLN . 50446 1 189 186 THR . 50446 1 190 187 ILE . 50446 1 191 188 VAL . 50446 1 192 189 GLU . 50446 1 193 190 VAL . 50446 1 194 191 GLN . 50446 1 195 192 PRO . 50446 1 196 193 GLN . 50446 1 197 194 LEU . 50446 1 198 195 GLU . 50446 1 199 196 MET . 50446 1 200 197 GLU . 50446 1 201 198 LEU . 50446 1 202 199 THR . 50446 1 203 200 PRO . 50446 1 204 201 VAL . 50446 1 205 202 VAL . 50446 1 206 203 GLN . 50446 1 207 204 THR . 50446 1 208 205 ILE . 50446 1 209 206 GLU . 50446 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 . GLY 1 1 50446 1 . ALA 2 2 50446 1 . MET 3 3 50446 1 . ALA 4 4 50446 1 . PRO 5 5 50446 1 . THR 6 6 50446 1 . LYS 7 7 50446 1 . VAL 8 8 50446 1 . THR 9 9 50446 1 . PHE 10 10 50446 1 . GLY 11 11 50446 1 . ASP 12 12 50446 1 . ASP 13 13 50446 1 . THR 14 14 50446 1 . VAL 15 15 50446 1 . ILE 16 16 50446 1 . GLU 17 17 50446 1 . VAL 18 18 50446 1 . GLN 19 19 50446 1 . GLY 20 20 50446 1 . TYR 21 21 50446 1 . LYS 22 22 50446 1 . SER 23 23 50446 1 . VAL 24 24 50446 1 . ASN 25 25 50446 1 . ILE 26 26 50446 1 . THR 27 27 50446 1 . PHE 28 28 50446 1 . GLU 29 29 50446 1 . LEU 30 30 50446 1 . ASP 31 31 50446 1 . GLU 32 32 50446 1 . ARG 33 33 50446 1 . ILE 34 34 50446 1 . ASP 35 35 50446 1 . LYS 36 36 50446 1 . VAL 37 37 50446 1 . LEU 38 38 50446 1 . ASN 39 39 50446 1 . GLU 40 40 50446 1 . LYS 41 41 50446 1 . CYS 42 42 50446 1 . SER 43 43 50446 1 . ALA 44 44 50446 1 . TYR 45 45 50446 1 . THR 46 46 50446 1 . VAL 47 47 50446 1 . GLU 48 48 50446 1 . LEU 49 49 50446 1 . GLY 50 50 50446 1 . THR 51 51 50446 1 . GLU 52 52 50446 1 . VAL 53 53 50446 1 . ASN 54 54 50446 1 . GLU 55 55 50446 1 . PHE 56 56 50446 1 . ALA 57 57 50446 1 . CYS 58 58 50446 1 . VAL 59 59 50446 1 . VAL 60 60 50446 1 . ALA 61 61 50446 1 . ASP 62 62 50446 1 . ALA 63 63 50446 1 . VAL 64 64 50446 1 . ILE 65 65 50446 1 . LYS 66 66 50446 1 . THR 67 67 50446 1 . LEU 68 68 50446 1 . GLN 69 69 50446 1 . PRO 70 70 50446 1 . VAL 71 71 50446 1 . SER 72 72 50446 1 . GLU 73 73 50446 1 . LEU 74 74 50446 1 . LEU 75 75 50446 1 . THR 76 76 50446 1 . PRO 77 77 50446 1 . LEU 78 78 50446 1 . GLY 79 79 50446 1 . ILE 80 80 50446 1 . ASP 81 81 50446 1 . LEU 82 82 50446 1 . ASP 83 83 50446 1 . GLU 84 84 50446 1 . TRP 85 85 50446 1 . SER 86 86 50446 1 . MET 87 87 50446 1 . ALA 88 88 50446 1 . THR 89 89 50446 1 . TYR 90 90 50446 1 . TYR 91 91 50446 1 . LEU 92 92 50446 1 . PHE 93 93 50446 1 . ASP 94 94 50446 1 . GLU 95 95 50446 1 . SER 96 96 50446 1 . GLY 97 97 50446 1 . GLU 98 98 50446 1 . PHE 99 99 50446 1 . LYS 100 100 50446 1 . LEU 101 101 50446 1 . ALA 102 102 50446 1 . SER 103 103 50446 1 . HIS 104 104 50446 1 . MET 105 105 50446 1 . TYR 106 106 50446 1 . CYS 107 107 50446 1 . SER 108 108 50446 1 . PHE 109 109 50446 1 . TYR 110 110 50446 1 . PRO 111 111 50446 1 . PRO 112 112 50446 1 . ASP 113 113 50446 1 . GLU 114 114 50446 1 . ASP 115 115 50446 1 . GLU 116 116 50446 1 . GLU 117 117 50446 1 . GLU 118 118 50446 1 . GLY 119 119 50446 1 . ASP 120 120 50446 1 . CYS 121 121 50446 1 . GLU 122 122 50446 1 . GLU 123 123 50446 1 . GLU 124 124 50446 1 . GLU 125 125 50446 1 . PHE 126 126 50446 1 . GLU 127 127 50446 1 . PRO 128 128 50446 1 . SER 129 129 50446 1 . THR 130 130 50446 1 . GLN 131 131 50446 1 . TYR 132 132 50446 1 . GLU 133 133 50446 1 . TYR 134 134 50446 1 . GLY 135 135 50446 1 . THR 136 136 50446 1 . GLU 137 137 50446 1 . ASP 138 138 50446 1 . ASP 139 139 50446 1 . TYR 140 140 50446 1 . GLN 141 141 50446 1 . GLY 142 142 50446 1 . LYS 143 143 50446 1 . PRO 144 144 50446 1 . LEU 145 145 50446 1 . GLU 146 146 50446 1 . PHE 147 147 50446 1 . GLY 148 148 50446 1 . ALA 149 149 50446 1 . THR 150 150 50446 1 . SER 151 151 50446 1 . ALA 152 152 50446 1 . ALA 153 153 50446 1 . LEU 154 154 50446 1 . GLN 155 155 50446 1 . PRO 156 156 50446 1 . GLU 157 157 50446 1 . GLU 158 158 50446 1 . GLU 159 159 50446 1 . GLN 160 160 50446 1 . GLU 161 161 50446 1 . GLU 162 162 50446 1 . ASP 163 163 50446 1 . TRP 164 164 50446 1 . LEU 165 165 50446 1 . ASP 166 166 50446 1 . ASP 167 167 50446 1 . ASP 168 168 50446 1 . SER 169 169 50446 1 . GLN 170 170 50446 1 . GLN 171 171 50446 1 . THR 172 172 50446 1 . VAL 173 173 50446 1 . GLY 174 174 50446 1 . GLN 175 175 50446 1 . GLN 176 176 50446 1 . ASP 177 177 50446 1 . GLY 178 178 50446 1 . SER 179 179 50446 1 . GLU 180 180 50446 1 . ASP 181 181 50446 1 . ASN 182 182 50446 1 . GLN 183 183 50446 1 . THR 184 184 50446 1 . THR 185 185 50446 1 . THR 186 186 50446 1 . ILE 187 187 50446 1 . GLN 188 188 50446 1 . THR 189 189 50446 1 . ILE 190 190 50446 1 . VAL 191 191 50446 1 . GLU 192 192 50446 1 . VAL 193 193 50446 1 . GLN 194 194 50446 1 . PRO 195 195 50446 1 . GLN 196 196 50446 1 . LEU 197 197 50446 1 . GLU 198 198 50446 1 . MET 199 199 50446 1 . GLU 200 200 50446 1 . LEU 201 201 50446 1 . THR 202 202 50446 1 . PRO 203 203 50446 1 . VAL 204 204 50446 1 . VAL 205 205 50446 1 . GLN 206 206 50446 1 . THR 207 207 50446 1 . ILE 208 208 50446 1 . GLU 209 209 50446 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50446 _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 . 2697049 organism . 'Severe acute respiratory syndrome coronavirus 2' SARS-CoV-2 . . Viruses . Betacoronavirus HCoV-SARS SARS-CoV-2 . . . . . . . . . . . . 50446 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 50446 _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 . . pET21b(+) . . . 50446 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50446 _Sample.ID 1 _Sample.Name 'sample 1' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'SARS-CoV-2 Nsp3a' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 632 . . uM . . . . 50446 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 50446 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample 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' 0.15 . M 50446 1 pH 6.5 . pH 50446 1 pressure 1 . atm 50446 1 temperature 298 . K 50446 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50446 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5pl6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50446 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50446 _Software.ID 2 _Software.Type . _Software.Name 'NMRFx Analyst' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 50446 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 50446 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version v3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 50446 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 50446 _Software.ID 4 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50446 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 50446 _Software.ID 5 _Software.Type . _Software.Name I-PINE _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50446 5 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 50446 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 850 MHz Avance III' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 50446 _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 . . . . . . . . . . . . . . . . . 50446 1 2 '3D BT-HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 1 3 '3D BT-HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 1 4 '3D BT-HN(CO)CACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 1 5 '3D BT-iHNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 1 6 '3D BEST-HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 1 7 '3D BEST-HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50446 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 50446 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name reference _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 0.0 na indirect 0.251449530 . . . . . 50446 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 na direct 1 . . . . . 50446 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 na indirect 0.101329118 . . . . . 50446 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 50446 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'chem shift list 1' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 50446 1 2 '3D BT-HNCO' . . . 50446 1 3 '3D BT-HN(CA)CO' . . . 50446 1 4 '3D BT-HN(CO)CACB' . . . 50446 1 5 '3D BT-iHNCACB' . . . 50446 1 6 '3D BEST-HNCA' . . . 50446 1 7 '3D BEST-HN(CO)CA' . . . 50446 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 1 $software_1 . . 50446 1 2 $software_2 . . 50446 1 3 $software_3 . . 50446 1 4 $software_4 . . 50446 1 5 $software_5 . . 50446 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 ALA C C 13 177.536 0.01 . . . . . . . -1 ALA C . 50446 1 2 . 1 . 1 2 2 ALA CA C 13 52.546 0.00 . . . . . . . -1 ALA CA . 50446 1 3 . 1 . 1 2 2 ALA CB C 13 19.622 0.00 . . . . . . . -1 ALA CB . 50446 1 4 . 1 . 1 2 2 ALA H H 1 8.205 0.00 . . . . . . . -1 ALA H . 50446 1 5 . 1 . 1 2 2 ALA N N 15 123.257 0.00 . . . . . . . -1 ALA N . 50446 1 6 . 1 . 1 3 3 MET C C 13 175.463 0.04 . . . . . . . 0 MET C . 50446 1 7 . 1 . 1 3 3 MET CA C 13 55.166 0.01 . . . . . . . 0 MET CA . 50446 1 8 . 1 . 1 3 3 MET CB C 13 33.437 0.00 . . . . . . . 0 MET CB . 50446 1 9 . 1 . 1 3 3 MET H H 1 8.462 0.00 . . . . . . . 0 MET H . 50446 1 10 . 1 . 1 3 3 MET N N 15 119.75 0.03 . . . . . . . 0 MET N . 50446 1 11 . 1 . 1 4 4 ALA CA C 13 50.505 0.01 . . . . . . . 1 ALA CA . 50446 1 12 . 1 . 1 4 4 ALA CB C 13 18.336 0.00 . . . . . . . 1 ALA CB . 50446 1 13 . 1 . 1 4 4 ALA H H 1 8.359 0.00 . . . . . . . 1 ALA H . 50446 1 14 . 1 . 1 4 4 ALA N N 15 126.754 0.03 . . . . . . . 1 ALA N . 50446 1 15 . 1 . 1 5 5 PRO C C 13 176.985 0.01 . . . . . . . 2 PRO C . 50446 1 16 . 1 . 1 5 5 PRO CA C 13 63.092 0.03 . . . . . . . 2 PRO CA . 50446 1 17 . 1 . 1 5 5 PRO CB C 13 32.12 0.00 . . . . . . . 2 PRO CB . 50446 1 18 . 1 . 1 6 6 THR C C 13 174.319 0.01 . . . . . . . 3 THR C . 50446 1 19 . 1 . 1 6 6 THR CA C 13 61.96 0.02 . . . . . . . 3 THR CA . 50446 1 20 . 1 . 1 6 6 THR CB C 13 69.937 0.00 . . . . . . . 3 THR CB . 50446 1 21 . 1 . 1 6 6 THR H H 1 8.179 0.00 . . . . . . . 3 THR H . 50446 1 22 . 1 . 1 6 6 THR N N 15 115.096 0.04 . . . . . . . 3 THR N . 50446 1 23 . 1 . 1 7 7 LYS C C 13 176.03 0.00 . . . . . . . 4 LYS C . 50446 1 24 . 1 . 1 7 7 LYS CA C 13 56.48 0.00 . . . . . . . 4 LYS CA . 50446 1 25 . 1 . 1 7 7 LYS H H 1 8.352 0.00 . . . . . . . 4 LYS H . 50446 1 26 . 1 . 1 7 7 LYS N N 15 124.415 0.04 . . . . . . . 4 LYS N . 50446 1 27 . 1 . 1 8 8 VAL C C 13 175.776 0.01 . . . . . . . 5 VAL C . 50446 1 28 . 1 . 1 8 8 VAL CA C 13 62.127 0.00 . . . . . . . 5 VAL CA . 50446 1 29 . 1 . 1 8 8 VAL H H 1 8.196 0.00 . . . . . . . 5 VAL H . 50446 1 30 . 1 . 1 8 8 VAL N N 15 121.869 0.08 . . . . . . . 5 VAL N . 50446 1 31 . 1 . 1 9 9 THR C C 13 173.748 0.02 . . . . . . . 6 THR C . 50446 1 32 . 1 . 1 9 9 THR CA C 13 61.124 0.00 . . . . . . . 6 THR CA . 50446 1 33 . 1 . 1 9 9 THR H H 1 8.23 0.00 . . . . . . . 6 THR H . 50446 1 34 . 1 . 1 9 9 THR N N 15 118.303 0.04 . . . . . . . 6 THR N . 50446 1 35 . 1 . 1 10 10 PHE C C 13 176.032 0.01 . . . . . . . 7 PHE C . 50446 1 36 . 1 . 1 10 10 PHE CA C 13 57.837 0.10 . . . . . . . 7 PHE CA . 50446 1 37 . 1 . 1 10 10 PHE H H 1 8.378 0.00 . . . . . . . 7 PHE H . 50446 1 38 . 1 . 1 10 10 PHE N N 15 122.495 0.04 . . . . . . . 7 PHE N . 50446 1 39 . 1 . 1 11 11 GLY C C 13 173.642 0.03 . . . . . . . 8 GLY C . 50446 1 40 . 1 . 1 11 11 GLY CA C 13 45.291 0.02 . . . . . . . 8 GLY CA . 50446 1 41 . 1 . 1 11 11 GLY H H 1 8.353 0.00 . . . . . . . 8 GLY H . 50446 1 42 . 1 . 1 11 11 GLY N N 15 110.889 0.02 . . . . . . . 8 GLY N . 50446 1 43 . 1 . 1 12 12 ASP C C 13 176.143 0.05 . . . . . . . 9 ASP C . 50446 1 44 . 1 . 1 12 12 ASP CA C 13 54.323 0.01 . . . . . . . 9 ASP CA . 50446 1 45 . 1 . 1 12 12 ASP H H 1 8.209 0.00 . . . . . . . 9 ASP H . 50446 1 46 . 1 . 1 12 12 ASP N N 15 120.537 0.04 . . . . . . . 9 ASP N . 50446 1 47 . 1 . 1 13 13 ASP C C 13 176.449 0.01 . . . . . . . 10 ASP C . 50446 1 48 . 1 . 1 13 13 ASP CA C 13 54.586 0.05 . . . . . . . 10 ASP CA . 50446 1 49 . 1 . 1 13 13 ASP H H 1 8.122 0.00 . . . . . . . 10 ASP H . 50446 1 50 . 1 . 1 13 13 ASP N N 15 120.647 0.02 . . . . . . . 10 ASP N . 50446 1 51 . 1 . 1 14 14 THR C C 13 174.514 0.01 . . . . . . . 11 THR C . 50446 1 52 . 1 . 1 14 14 THR CA C 13 62.622 0.00 . . . . . . . 11 THR CA . 50446 1 53 . 1 . 1 14 14 THR H H 1 8.152 0.00 . . . . . . . 11 THR H . 50446 1 54 . 1 . 1 14 14 THR N N 15 114.497 0.01 . . . . . . . 11 THR N . 50446 1 55 . 1 . 1 15 15 VAL C C 13 175.856 0.03 . . . . . . . 12 VAL C . 50446 1 56 . 1 . 1 15 15 VAL CA C 13 62.468 0.03 . . . . . . . 12 VAL CA . 50446 1 57 . 1 . 1 15 15 VAL H H 1 8.064 0.00 . . . . . . . 12 VAL H . 50446 1 58 . 1 . 1 15 15 VAL N N 15 123.382 0.04 . . . . . . . 12 VAL N . 50446 1 59 . 1 . 1 16 16 ILE C C 13 175.936 0.00 . . . . . . . 13 ILE C . 50446 1 60 . 1 . 1 16 16 ILE CA C 13 60.917 0.01 . . . . . . . 13 ILE CA . 50446 1 61 . 1 . 1 16 16 ILE CB C 13 38.748 0.00 . . . . . . . 13 ILE CB . 50446 1 62 . 1 . 1 16 16 ILE H H 1 8.178 0.00 . . . . . . . 13 ILE H . 50446 1 63 . 1 . 1 16 16 ILE N N 15 125.208 0.03 . . . . . . . 13 ILE N . 50446 1 64 . 1 . 1 17 17 GLU C C 13 176.194 0.02 . . . . . . . 14 GLU C . 50446 1 65 . 1 . 1 17 17 GLU CA C 13 56.497 0.00 . . . . . . . 14 GLU CA . 50446 1 66 . 1 . 1 17 17 GLU CB C 13 30.399 0.00 . . . . . . . 14 GLU CB . 50446 1 67 . 1 . 1 17 17 GLU H H 1 8.41 0.00 . . . . . . . 14 GLU H . 50446 1 68 . 1 . 1 17 17 GLU N N 15 125.524 0.03 . . . . . . . 14 GLU N . 50446 1 69 . 1 . 1 18 18 VAL C C 13 175.911 0.00 . . . . . . . 15 VAL C . 50446 1 70 . 1 . 1 18 18 VAL CA C 13 62.118 0.00 . . . . . . . 15 VAL CA . 50446 1 71 . 1 . 1 18 18 VAL H H 1 8.304 0.00 . . . . . . . 15 VAL H . 50446 1 72 . 1 . 1 18 18 VAL N N 15 122.463 0.00 . . . . . . . 15 VAL N . 50446 1 73 . 1 . 1 19 19 GLN C C 13 176.368 0.01 . . . . . . . 16 GLN C . 50446 1 74 . 1 . 1 19 19 GLN CA C 13 56.63 0.01 . . . . . . . 16 GLN CA . 50446 1 75 . 1 . 1 19 19 GLN CB C 13 29.328 0.00 . . . . . . . 16 GLN CB . 50446 1 76 . 1 . 1 19 19 GLN H H 1 8.466 0.00 . . . . . . . 16 GLN H . 50446 1 77 . 1 . 1 19 19 GLN N N 15 123.987 0.05 . . . . . . . 16 GLN N . 50446 1 78 . 1 . 1 20 20 GLY C C 13 173.184 0.01 . . . . . . . 17 GLY C . 50446 1 79 . 1 . 1 20 20 GLY CA C 13 45.217 0.03 . . . . . . . 17 GLY CA . 50446 1 80 . 1 . 1 20 20 GLY H H 1 8.531 0.00 . . . . . . . 17 GLY H . 50446 1 81 . 1 . 1 20 20 GLY N N 15 109.559 0.06 . . . . . . . 17 GLY N . 50446 1 82 . 1 . 1 21 21 TYR C C 13 174.349 0.01 . . . . . . . 18 TYR C . 50446 1 83 . 1 . 1 21 21 TYR CA C 13 57.024 0.01 . . . . . . . 18 TYR CA . 50446 1 84 . 1 . 1 21 21 TYR H H 1 8.056 0.00 . . . . . . . 18 TYR H . 50446 1 85 . 1 . 1 21 21 TYR N N 15 118.669 0.04 . . . . . . . 18 TYR N . 50446 1 86 . 1 . 1 22 22 LYS C C 13 175.244 0.01 . . . . . . . 19 LYS C . 50446 1 87 . 1 . 1 22 22 LYS CA C 13 54.348 0.00 . . . . . . . 19 LYS CA . 50446 1 88 . 1 . 1 22 22 LYS H H 1 9.304 0.00 . . . . . . . 19 LYS H . 50446 1 89 . 1 . 1 22 22 LYS N N 15 121.763 0.05 . . . . . . . 19 LYS N . 50446 1 90 . 1 . 1 23 23 SER C C 13 173.766 0.00 . . . . . . . 20 SER C . 50446 1 91 . 1 . 1 23 23 SER CA C 13 58.38 0.01 . . . . . . . 20 SER CA . 50446 1 92 . 1 . 1 23 23 SER H H 1 8.684 0.00 . . . . . . . 20 SER H . 50446 1 93 . 1 . 1 23 23 SER N N 15 122.069 0.04 . . . . . . . 20 SER N . 50446 1 94 . 1 . 1 24 24 VAL C C 13 175.801 0.00 . . . . . . . 21 VAL C . 50446 1 95 . 1 . 1 24 24 VAL CA C 13 61.983 0.14 . . . . . . . 21 VAL CA . 50446 1 96 . 1 . 1 24 24 VAL H H 1 8.989 0.00 . . . . . . . 21 VAL H . 50446 1 97 . 1 . 1 24 24 VAL N N 15 126.503 0.02 . . . . . . . 21 VAL N . 50446 1 98 . 1 . 1 25 25 ASN C C 13 174.01 0.00 . . . . . . . 22 ASN C . 50446 1 99 . 1 . 1 25 25 ASN CA C 13 52.064 0.01 . . . . . . . 22 ASN CA . 50446 1 100 . 1 . 1 25 25 ASN H H 1 8.466 0.00 . . . . . . . 22 ASN H . 50446 1 101 . 1 . 1 25 25 ASN N N 15 125.867 0.00 . . . . . . . 22 ASN N . 50446 1 102 . 1 . 1 26 26 ILE C C 13 177.118 0.00 . . . . . . . 23 ILE C . 50446 1 103 . 1 . 1 26 26 ILE CA C 13 58.5 0.00 . . . . . . . 23 ILE CA . 50446 1 104 . 1 . 1 26 26 ILE H H 1 9.449 0.00 . . . . . . . 23 ILE H . 50446 1 105 . 1 . 1 26 26 ILE N N 15 125.66 0.03 . . . . . . . 23 ILE N . 50446 1 106 . 1 . 1 27 27 THR C C 13 173.719 0.15 . . . . . . . 24 THR C . 50446 1 107 . 1 . 1 27 27 THR CA C 13 61.859 0.04 . . . . . . . 24 THR CA . 50446 1 108 . 1 . 1 27 27 THR H H 1 8.4 0.00 . . . . . . . 24 THR H . 50446 1 109 . 1 . 1 27 27 THR N N 15 122.664 0.01 . . . . . . . 24 THR N . 50446 1 110 . 1 . 1 28 28 PHE C C 13 174.511 0.00 . . . . . . . 25 PHE C . 50446 1 111 . 1 . 1 28 28 PHE CA C 13 60.972 0.02 . . . . . . . 25 PHE CA . 50446 1 112 . 1 . 1 28 28 PHE H H 1 9.944 0.00 . . . . . . . 25 PHE H . 50446 1 113 . 1 . 1 28 28 PHE N N 15 128.55 0.03 . . . . . . . 25 PHE N . 50446 1 114 . 1 . 1 29 29 GLU C C 13 175.405 0.00 . . . . . . . 26 GLU C . 50446 1 115 . 1 . 1 29 29 GLU CA C 13 54.405 0.00 . . . . . . . 26 GLU CA . 50446 1 116 . 1 . 1 29 29 GLU H H 1 8.82 0.01 . . . . . . . 26 GLU H . 50446 1 117 . 1 . 1 29 29 GLU N N 15 124.838 0.04 . . . . . . . 26 GLU N . 50446 1 118 . 1 . 1 30 30 LEU C C 13 177.423 0.00 . . . . . . . 27 LEU C . 50446 1 119 . 1 . 1 30 30 LEU CA C 13 56.26 0.01 . . . . . . . 27 LEU CA . 50446 1 120 . 1 . 1 30 30 LEU H H 1 9.82 0.01 . . . . . . . 27 LEU H . 50446 1 121 . 1 . 1 30 30 LEU N N 15 124.658 0.02 . . . . . . . 27 LEU N . 50446 1 122 . 1 . 1 31 31 ASP C C 13 176.03 0.00 . . . . . . . 28 ASP C . 50446 1 123 . 1 . 1 31 31 ASP CA C 13 55.196 0.02 . . . . . . . 28 ASP CA . 50446 1 124 . 1 . 1 31 31 ASP H H 1 9.04 0.01 . . . . . . . 28 ASP H . 50446 1 125 . 1 . 1 31 31 ASP N N 15 118.197 0.03 . . . . . . . 28 ASP N . 50446 1 126 . 1 . 1 32 32 GLU C C 13 177.331 0.00 . . . . . . . 29 GLU C . 50446 1 127 . 1 . 1 32 32 GLU CA C 13 59.436 0.00 . . . . . . . 29 GLU CA . 50446 1 128 . 1 . 1 32 32 GLU H H 1 9.449 0.00 . . . . . . . 29 GLU H . 50446 1 129 . 1 . 1 32 32 GLU N N 15 129.66 0.04 . . . . . . . 29 GLU N . 50446 1 130 . 1 . 1 33 33 ARG C C 13 177.536 0.14 . . . . . . . 30 ARG C . 50446 1 131 . 1 . 1 33 33 ARG CA C 13 58.934 0.06 . . . . . . . 30 ARG CA . 50446 1 132 . 1 . 1 33 33 ARG H H 1 9.274 0.00 . . . . . . . 30 ARG H . 50446 1 133 . 1 . 1 33 33 ARG N N 15 119.519 0.03 . . . . . . . 30 ARG N . 50446 1 134 . 1 . 1 34 34 ILE C C 13 178.374 0.00 . . . . . . . 31 ILE C . 50446 1 135 . 1 . 1 34 34 ILE CA C 13 52.656 0.01 . . . . . . . 31 ILE CA . 50446 1 136 . 1 . 1 34 34 ILE H H 1 8.161 0.00 . . . . . . . 31 ILE H . 50446 1 137 . 1 . 1 34 34 ILE N N 15 110.291 0.03 . . . . . . . 31 ILE N . 50446 1 138 . 1 . 1 35 35 ASP C C 13 177.504 0.00 . . . . . . . 32 ASP C . 50446 1 139 . 1 . 1 35 35 ASP CA C 13 59.13 0.03 . . . . . . . 32 ASP CA . 50446 1 140 . 1 . 1 35 35 ASP H H 1 8.89 0.00 . . . . . . . 32 ASP H . 50446 1 141 . 1 . 1 35 35 ASP N N 15 115.058 0.04 . . . . . . . 32 ASP N . 50446 1 142 . 1 . 1 36 36 LYS C C 13 179.423 0.00 . . . . . . . 33 LYS C . 50446 1 143 . 1 . 1 36 36 LYS CA C 13 60.068 0.02 . . . . . . . 33 LYS CA . 50446 1 144 . 1 . 1 36 36 LYS H H 1 8.679 0.00 . . . . . . . 33 LYS H . 50446 1 145 . 1 . 1 36 36 LYS N N 15 115.72 0.05 . . . . . . . 33 LYS N . 50446 1 146 . 1 . 1 37 37 VAL C C 13 177.877 0.00 . . . . . . . 34 VAL C . 50446 1 147 . 1 . 1 37 37 VAL CA C 13 65.595 0.01 . . . . . . . 34 VAL CA . 50446 1 148 . 1 . 1 37 37 VAL H H 1 7.449 0.00 . . . . . . . 34 VAL H . 50446 1 149 . 1 . 1 37 37 VAL N N 15 119.525 0.03 . . . . . . . 34 VAL N . 50446 1 150 . 1 . 1 38 38 LEU C C 13 179.046 0.00 . . . . . . . 35 LEU C . 50446 1 151 . 1 . 1 38 38 LEU CA C 13 56.689 0.02 . . . . . . . 35 LEU CA . 50446 1 152 . 1 . 1 38 38 LEU H H 1 7.081 0.00 . . . . . . . 35 LEU H . 50446 1 153 . 1 . 1 38 38 LEU N N 15 119.01 0.05 . . . . . . . 35 LEU N . 50446 1 154 . 1 . 1 39 39 ASN C C 13 178.329 0.00 . . . . . . . 36 ASN C . 50446 1 155 . 1 . 1 39 39 ASN CA C 13 55.745 0.01 . . . . . . . 36 ASN CA . 50446 1 156 . 1 . 1 39 39 ASN H H 1 9.089 0.00 . . . . . . . 36 ASN H . 50446 1 157 . 1 . 1 39 39 ASN N N 15 116.51 0.04 . . . . . . . 36 ASN N . 50446 1 158 . 1 . 1 40 40 GLU C C 13 178.786 0.01 . . . . . . . 37 GLU C . 50446 1 159 . 1 . 1 40 40 GLU CA C 13 58.667 0.04 . . . . . . . 37 GLU CA . 50446 1 160 . 1 . 1 40 40 GLU H H 1 7.739 0.00 . . . . . . . 37 GLU H . 50446 1 161 . 1 . 1 40 40 GLU N N 15 118.356 0.04 . . . . . . . 37 GLU N . 50446 1 162 . 1 . 1 41 41 LYS C C 13 177.947 0.00 . . . . . . . 38 LYS C . 50446 1 163 . 1 . 1 41 41 LYS CA C 13 58.178 0.03 . . . . . . . 38 LYS CA . 50446 1 164 . 1 . 1 41 41 LYS H H 1 8.284 0.01 . . . . . . . 38 LYS H . 50446 1 165 . 1 . 1 41 41 LYS N N 15 115.959 0.06 . . . . . . . 38 LYS N . 50446 1 166 . 1 . 1 42 42 CYS C C 13 174.104 0.01 . . . . . . . 39 CYS C . 50446 1 167 . 1 . 1 42 42 CYS CA C 13 55.311 0.01 . . . . . . . 39 CYS CA . 50446 1 168 . 1 . 1 42 42 CYS H H 1 9.171 0.00 . . . . . . . 39 CYS H . 50446 1 169 . 1 . 1 42 42 CYS N N 15 117.472 0.04 . . . . . . . 39 CYS N . 50446 1 170 . 1 . 1 43 43 SER C C 13 173.419 0.00 . . . . . . . 40 SER C . 50446 1 171 . 1 . 1 43 43 SER CA C 13 58.483 0.04 . . . . . . . 40 SER CA . 50446 1 172 . 1 . 1 43 43 SER H H 1 8.404 0.00 . . . . . . . 40 SER H . 50446 1 173 . 1 . 1 43 43 SER N N 15 114.303 0.03 . . . . . . . 40 SER N . 50446 1 174 . 1 . 1 44 44 ALA C C 13 176.572 0.02 . . . . . . . 41 ALA C . 50446 1 175 . 1 . 1 44 44 ALA CA C 13 51.883 0.03 . . . . . . . 41 ALA CA . 50446 1 176 . 1 . 1 44 44 ALA H H 1 7.517 0.00 . . . . . . . 41 ALA H . 50446 1 177 . 1 . 1 44 44 ALA N N 15 125.044 0.03 . . . . . . . 41 ALA N . 50446 1 178 . 1 . 1 45 45 TYR C C 13 175.166 0.00 . . . . . . . 42 TYR C . 50446 1 179 . 1 . 1 45 45 TYR CA C 13 57.575 0.01 . . . . . . . 42 TYR CA . 50446 1 180 . 1 . 1 45 45 TYR H H 1 8.973 0.00 . . . . . . . 42 TYR H . 50446 1 181 . 1 . 1 45 45 TYR N N 15 120.64 0.03 . . . . . . . 42 TYR N . 50446 1 182 . 1 . 1 46 46 THR C C 13 174.026 0.00 . . . . . . . 43 THR C . 50446 1 183 . 1 . 1 46 46 THR CA C 13 61.992 0.03 . . . . . . . 43 THR CA . 50446 1 184 . 1 . 1 46 46 THR H H 1 8.93 0.00 . . . . . . . 43 THR H . 50446 1 185 . 1 . 1 46 46 THR N N 15 119.076 0.04 . . . . . . . 43 THR N . 50446 1 186 . 1 . 1 47 47 VAL C C 13 174.792 0.00 . . . . . . . 44 VAL C . 50446 1 187 . 1 . 1 47 47 VAL CA C 13 60.137 0.03 . . . . . . . 44 VAL CA . 50446 1 188 . 1 . 1 47 47 VAL H H 1 8.987 0.00 . . . . . . . 44 VAL H . 50446 1 189 . 1 . 1 47 47 VAL N N 15 124.707 0.05 . . . . . . . 44 VAL N . 50446 1 190 . 1 . 1 48 48 GLU C C 13 177.935 0.02 . . . . . . . 45 GLU C . 50446 1 191 . 1 . 1 48 48 GLU CA C 13 57.063 0.02 . . . . . . . 45 GLU CA . 50446 1 192 . 1 . 1 48 48 GLU H H 1 8.885 0.00 . . . . . . . 45 GLU H . 50446 1 193 . 1 . 1 48 48 GLU N N 15 127.009 0.04 . . . . . . . 45 GLU N . 50446 1 194 . 1 . 1 49 49 LEU C C 13 177.472 0.00 . . . . . . . 46 LEU C . 50446 1 195 . 1 . 1 49 49 LEU CA C 13 57.194 0.03 . . . . . . . 46 LEU CA . 50446 1 196 . 1 . 1 49 49 LEU H H 1 8.236 0.01 . . . . . . . 46 LEU H . 50446 1 197 . 1 . 1 49 49 LEU N N 15 126.19 0.06 . . . . . . . 46 LEU N . 50446 1 198 . 1 . 1 50 50 GLY C C 13 174.609 0.00 . . . . . . . 47 GLY C . 50446 1 199 . 1 . 1 50 50 GLY CA C 13 44.799 0.01 . . . . . . . 47 GLY CA . 50446 1 200 . 1 . 1 50 50 GLY H H 1 8.68 0.00 . . . . . . . 47 GLY H . 50446 1 201 . 1 . 1 50 50 GLY N N 15 109.911 0.04 . . . . . . . 47 GLY N . 50446 1 202 . 1 . 1 51 51 THR C C 13 173.839 0.03 . . . . . . . 48 THR C . 50446 1 203 . 1 . 1 51 51 THR CA C 13 64.479 0.01 . . . . . . . 48 THR CA . 50446 1 204 . 1 . 1 51 51 THR H H 1 7.438 0.01 . . . . . . . 48 THR H . 50446 1 205 . 1 . 1 51 51 THR N N 15 118.588 0.06 . . . . . . . 48 THR N . 50446 1 206 . 1 . 1 52 52 GLU C C 13 178.647 0.01 . . . . . . . 49 GLU C . 50446 1 207 . 1 . 1 52 52 GLU CA C 13 55.898 0.01 . . . . . . . 49 GLU CA . 50446 1 208 . 1 . 1 52 52 GLU H H 1 9.016 0.01 . . . . . . . 49 GLU H . 50446 1 209 . 1 . 1 52 52 GLU N N 15 127.564 0.08 . . . . . . . 49 GLU N . 50446 1 210 . 1 . 1 53 53 VAL C C 13 177.051 0.01 . . . . . . . 50 VAL C . 50446 1 211 . 1 . 1 53 53 VAL CA C 13 67.699 0.01 . . . . . . . 50 VAL CA . 50446 1 212 . 1 . 1 53 53 VAL H H 1 9.094 0.00 . . . . . . . 50 VAL H . 50446 1 213 . 1 . 1 53 53 VAL N N 15 123.988 0.06 . . . . . . . 50 VAL N . 50446 1 214 . 1 . 1 54 54 ASN C C 13 177.656 0.02 . . . . . . . 51 ASN C . 50446 1 215 . 1 . 1 54 54 ASN CA C 13 56.239 0.01 . . . . . . . 51 ASN CA . 50446 1 216 . 1 . 1 54 54 ASN H H 1 8.871 0.00 . . . . . . . 51 ASN H . 50446 1 217 . 1 . 1 54 54 ASN N N 15 116.374 0.05 . . . . . . . 51 ASN N . 50446 1 218 . 1 . 1 55 55 GLU C C 13 179.373 0.00 . . . . . . . 52 GLU C . 50446 1 219 . 1 . 1 55 55 GLU CA C 13 58.844 0.04 . . . . . . . 52 GLU CA . 50446 1 220 . 1 . 1 55 55 GLU H H 1 7.201 0.00 . . . . . . . 52 GLU H . 50446 1 221 . 1 . 1 55 55 GLU N N 15 119.948 0.06 . . . . . . . 52 GLU N . 50446 1 222 . 1 . 1 56 56 PHE C C 13 176.918 0.00 . . . . . . . 53 PHE C . 50446 1 223 . 1 . 1 56 56 PHE CA C 13 58.151 0.00 . . . . . . . 53 PHE CA . 50446 1 224 . 1 . 1 56 56 PHE H H 1 8.066 0.00 . . . . . . . 53 PHE H . 50446 1 225 . 1 . 1 56 56 PHE N N 15 122.027 0.04 . . . . . . . 53 PHE N . 50446 1 226 . 1 . 1 57 57 ALA C C 13 178.777 0.00 . . . . . . . 54 ALA C . 50446 1 227 . 1 . 1 57 57 ALA CA C 13 55.637 0.00 . . . . . . . 54 ALA CA . 50446 1 228 . 1 . 1 57 57 ALA H H 1 8.812 0.01 . . . . . . . 54 ALA H . 50446 1 229 . 1 . 1 57 57 ALA N N 15 120.866 0.03 . . . . . . . 54 ALA N . 50446 1 230 . 1 . 1 58 58 CYS C C 13 177.336 0.01 . . . . . . . 55 CYS C . 50446 1 231 . 1 . 1 58 58 CYS CA C 13 62.507 0.01 . . . . . . . 55 CYS CA . 50446 1 232 . 1 . 1 58 58 CYS H H 1 7.121 0.00 . . . . . . . 55 CYS H . 50446 1 233 . 1 . 1 58 58 CYS N N 15 113.977 0.06 . . . . . . . 55 CYS N . 50446 1 234 . 1 . 1 59 59 VAL C C 13 178.786 0.00 . . . . . . . 56 VAL C . 50446 1 235 . 1 . 1 59 59 VAL CA C 13 66.014 0.10 . . . . . . . 56 VAL CA . 50446 1 236 . 1 . 1 59 59 VAL H H 1 7.257 0.00 . . . . . . . 56 VAL H . 50446 1 237 . 1 . 1 59 59 VAL N N 15 122.551 0.03 . . . . . . . 56 VAL N . 50446 1 238 . 1 . 1 60 60 VAL C C 13 176.948 0.00 . . . . . . . 57 VAL C . 50446 1 239 . 1 . 1 60 60 VAL CA C 13 65.908 0.02 . . . . . . . 57 VAL CA . 50446 1 240 . 1 . 1 60 60 VAL H H 1 7.549 0.00 . . . . . . . 57 VAL H . 50446 1 241 . 1 . 1 60 60 VAL N N 15 122.384 0.01 . . . . . . . 57 VAL N . 50446 1 242 . 1 . 1 61 61 ALA C C 13 179.301 0.01 . . . . . . . 58 ALA C . 50446 1 243 . 1 . 1 61 61 ALA CA C 13 55.787 0.02 . . . . . . . 58 ALA CA . 50446 1 244 . 1 . 1 61 61 ALA H H 1 7.966 0.00 . . . . . . . 58 ALA H . 50446 1 245 . 1 . 1 61 61 ALA N N 15 120.642 0.04 . . . . . . . 58 ALA N . 50446 1 246 . 1 . 1 62 62 ASP C C 13 177.759 0.00 . . . . . . . 59 ASP C . 50446 1 247 . 1 . 1 62 62 ASP CA C 13 57.248 0.04 . . . . . . . 59 ASP CA . 50446 1 248 . 1 . 1 62 62 ASP H H 1 7.278 0.00 . . . . . . . 59 ASP H . 50446 1 249 . 1 . 1 62 62 ASP N N 15 114.72 0.03 . . . . . . . 59 ASP N . 50446 1 250 . 1 . 1 63 63 ALA C C 13 181.399 0.01 . . . . . . . 60 ALA C . 50446 1 251 . 1 . 1 63 63 ALA CA C 13 55.502 0.02 . . . . . . . 60 ALA CA . 50446 1 252 . 1 . 1 63 63 ALA H H 1 7.834 0.00 . . . . . . . 60 ALA H . 50446 1 253 . 1 . 1 63 63 ALA N N 15 121.857 0.06 . . . . . . . 60 ALA N . 50446 1 254 . 1 . 1 64 64 VAL C C 13 177.766 0.00 . . . . . . . 61 VAL C . 50446 1 255 . 1 . 1 64 64 VAL CA C 13 67.008 0.04 . . . . . . . 61 VAL CA . 50446 1 256 . 1 . 1 64 64 VAL H H 1 8.792 0.00 . . . . . . . 61 VAL H . 50446 1 257 . 1 . 1 64 64 VAL N N 15 123.537 0.04 . . . . . . . 61 VAL N . 50446 1 258 . 1 . 1 65 65 ILE C C 13 178.816 0.00 . . . . . . . 62 ILE C . 50446 1 259 . 1 . 1 65 65 ILE CA C 13 63.299 0.00 . . . . . . . 62 ILE CA . 50446 1 260 . 1 . 1 65 65 ILE H H 1 7.838 0.01 . . . . . . . 62 ILE H . 50446 1 261 . 1 . 1 65 65 ILE N N 15 118.098 0.04 . . . . . . . 62 ILE N . 50446 1 262 . 1 . 1 66 66 LYS C C 13 179.768 0.00 . . . . . . . 63 LYS C . 50446 1 263 . 1 . 1 66 66 LYS CA C 13 59.453 0.04 . . . . . . . 63 LYS CA . 50446 1 264 . 1 . 1 66 66 LYS H H 1 8.289 0.00 . . . . . . . 63 LYS H . 50446 1 265 . 1 . 1 66 66 LYS N N 15 118.023 0.01 . . . . . . . 63 LYS N . 50446 1 266 . 1 . 1 67 67 THR C C 13 174.861 0.02 . . . . . . . 64 THR C . 50446 1 267 . 1 . 1 67 67 THR CA C 13 66.693 0.01 . . . . . . . 64 THR CA . 50446 1 268 . 1 . 1 67 67 THR H H 1 8.077 0.00 . . . . . . . 64 THR H . 50446 1 269 . 1 . 1 67 67 THR N N 15 116.507 0.05 . . . . . . . 64 THR N . 50446 1 270 . 1 . 1 68 68 LEU C C 13 177.654 0.00 . . . . . . . 65 LEU C . 50446 1 271 . 1 . 1 68 68 LEU CA C 13 55.037 0.02 . . . . . . . 65 LEU CA . 50446 1 272 . 1 . 1 68 68 LEU H H 1 7.728 0.00 . . . . . . . 65 LEU H . 50446 1 273 . 1 . 1 68 68 LEU N N 15 118.667 0.02 . . . . . . . 65 LEU N . 50446 1 274 . 1 . 1 69 69 GLN CA C 13 61.174 0.00 . . . . . . . 66 GLN CA . 50446 1 275 . 1 . 1 69 69 GLN H H 1 8.305 0.00 . . . . . . . 66 GLN H . 50446 1 276 . 1 . 1 69 69 GLN N N 15 120.551 0.04 . . . . . . . 66 GLN N . 50446 1 277 . 1 . 1 70 70 PRO C C 13 176.821 0.00 . . . . . . . 67 PRO C . 50446 1 278 . 1 . 1 70 70 PRO CA C 13 58.972 0.00 . . . . . . . 67 PRO CA . 50446 1 279 . 1 . 1 71 71 VAL C C 13 176.847 0.00 . . . . . . . 68 VAL C . 50446 1 280 . 1 . 1 71 71 VAL CA C 13 59.404 0.21 . . . . . . . 68 VAL CA . 50446 1 281 . 1 . 1 71 71 VAL H H 1 8.389 0.00 . . . . . . . 68 VAL H . 50446 1 282 . 1 . 1 71 71 VAL N N 15 125.102 0.03 . . . . . . . 68 VAL N . 50446 1 283 . 1 . 1 72 72 SER C C 13 176.804 0.00 . . . . . . . 69 SER C . 50446 1 284 . 1 . 1 72 72 SER CA C 13 62.734 0.02 . . . . . . . 69 SER CA . 50446 1 285 . 1 . 1 72 72 SER H H 1 7.72 0.00 . . . . . . . 69 SER H . 50446 1 286 . 1 . 1 72 72 SER N N 15 117.791 0.03 . . . . . . . 69 SER N . 50446 1 287 . 1 . 1 73 73 GLU C C 13 178.305 0.07 . . . . . . . 70 GLU C . 50446 1 288 . 1 . 1 73 73 GLU CA C 13 59.111 0.01 . . . . . . . 70 GLU CA . 50446 1 289 . 1 . 1 73 73 GLU H H 1 9.076 0.00 . . . . . . . 70 GLU H . 50446 1 290 . 1 . 1 73 73 GLU N N 15 120.937 0.06 . . . . . . . 70 GLU N . 50446 1 291 . 1 . 1 74 74 LEU C C 13 178.186 0.00 . . . . . . . 71 LEU C . 50446 1 292 . 1 . 1 74 74 LEU CA C 13 55.968 0.03 . . . . . . . 71 LEU CA . 50446 1 293 . 1 . 1 74 74 LEU H H 1 7.841 0.00 . . . . . . . 71 LEU H . 50446 1 294 . 1 . 1 74 74 LEU N N 15 118.043 0.04 . . . . . . . 71 LEU N . 50446 1 295 . 1 . 1 75 75 LEU C C 13 178.986 0.00 . . . . . . . 72 LEU C . 50446 1 296 . 1 . 1 75 75 LEU CA C 13 56.12 0.01 . . . . . . . 72 LEU CA . 50446 1 297 . 1 . 1 75 75 LEU H H 1 7.58 0.00 . . . . . . . 72 LEU H . 50446 1 298 . 1 . 1 75 75 LEU N N 15 116.936 0.04 . . . . . . . 72 LEU N . 50446 1 299 . 1 . 1 76 76 THR CA C 13 68.135 0.00 . . . . . . . 73 THR CA . 50446 1 300 . 1 . 1 76 76 THR H H 1 7.914 0.00 . . . . . . . 73 THR H . 50446 1 301 . 1 . 1 76 76 THR N N 15 116.768 0.04 . . . . . . . 73 THR N . 50446 1 302 . 1 . 1 77 77 PRO C C 13 177.229 0.00 . . . . . . . 74 PRO C . 50446 1 303 . 1 . 1 77 77 PRO CA C 13 65.281 0.05 . . . . . . . 74 PRO CA . 50446 1 304 . 1 . 1 78 78 LEU C C 13 177.303 0.00 . . . . . . . 75 LEU C . 50446 1 305 . 1 . 1 78 78 LEU CA C 13 54.743 0.05 . . . . . . . 75 LEU CA . 50446 1 306 . 1 . 1 78 78 LEU H H 1 7.143 0.00 . . . . . . . 75 LEU H . 50446 1 307 . 1 . 1 78 78 LEU N N 15 114.961 0.05 . . . . . . . 75 LEU N . 50446 1 308 . 1 . 1 79 79 GLY C C 13 174.401 0.00 . . . . . . . 76 GLY C . 50446 1 309 . 1 . 1 79 79 GLY CA C 13 45.485 0.03 . . . . . . . 76 GLY CA . 50446 1 310 . 1 . 1 79 79 GLY H H 1 8.061 0.00 . . . . . . . 76 GLY H . 50446 1 311 . 1 . 1 79 79 GLY N N 15 106.075 0.04 . . . . . . . 76 GLY N . 50446 1 312 . 1 . 1 80 80 ILE C C 13 172.885 0.01 . . . . . . . 77 ILE C . 50446 1 313 . 1 . 1 80 80 ILE CA C 13 61.479 0.01 . . . . . . . 77 ILE CA . 50446 1 314 . 1 . 1 80 80 ILE H H 1 6.968 0.00 . . . . . . . 77 ILE H . 50446 1 315 . 1 . 1 80 80 ILE N N 15 120.953 0.03 . . . . . . . 77 ILE N . 50446 1 316 . 1 . 1 81 81 ASP C C 13 176.492 0.00 . . . . . . . 78 ASP C . 50446 1 317 . 1 . 1 81 81 ASP CA C 13 51.821 0.01 . . . . . . . 78 ASP CA . 50446 1 318 . 1 . 1 81 81 ASP H H 1 8.379 0.00 . . . . . . . 78 ASP H . 50446 1 319 . 1 . 1 81 81 ASP N N 15 128.578 0.03 . . . . . . . 78 ASP N . 50446 1 320 . 1 . 1 82 82 LEU C C 13 179.405 0.00 . . . . . . . 79 LEU C . 50446 1 321 . 1 . 1 82 82 LEU CA C 13 57.523 0.01 . . . . . . . 79 LEU CA . 50446 1 322 . 1 . 1 82 82 LEU H H 1 8.9 0.00 . . . . . . . 79 LEU H . 50446 1 323 . 1 . 1 82 82 LEU N N 15 125.031 0.04 . . . . . . . 79 LEU N . 50446 1 324 . 1 . 1 83 83 ASP C C 13 179.589 0.01 . . . . . . . 80 ASP C . 50446 1 325 . 1 . 1 83 83 ASP CA C 13 57.854 0.04 . . . . . . . 80 ASP CA . 50446 1 326 . 1 . 1 83 83 ASP H H 1 8.408 0.00 . . . . . . . 80 ASP H . 50446 1 327 . 1 . 1 83 83 ASP N N 15 120.886 0.05 . . . . . . . 80 ASP N . 50446 1 328 . 1 . 1 84 84 GLU C C 13 180.776 0.01 . . . . . . . 81 GLU C . 50446 1 329 . 1 . 1 84 84 GLU CA C 13 59.178 0.02 . . . . . . . 81 GLU CA . 50446 1 330 . 1 . 1 84 84 GLU H H 1 7.715 0.00 . . . . . . . 81 GLU H . 50446 1 331 . 1 . 1 84 84 GLU N N 15 121.147 0.03 . . . . . . . 81 GLU N . 50446 1 332 . 1 . 1 85 85 TRP C C 13 180.309 0.00 . . . . . . . 82 TRP C . 50446 1 333 . 1 . 1 85 85 TRP CA C 13 61.433 0.02 . . . . . . . 82 TRP CA . 50446 1 334 . 1 . 1 85 85 TRP H H 1 8.815 0.00 . . . . . . . 82 TRP H . 50446 1 335 . 1 . 1 85 85 TRP N N 15 121.212 0.05 . . . . . . . 82 TRP N . 50446 1 336 . 1 . 1 86 86 SER C C 13 174.881 0.00 . . . . . . . 83 SER C . 50446 1 337 . 1 . 1 86 86 SER CA C 13 61.71 0.03 . . . . . . . 83 SER CA . 50446 1 338 . 1 . 1 86 86 SER H H 1 8.558 0.00 . . . . . . . 83 SER H . 50446 1 339 . 1 . 1 86 86 SER N N 15 117.256 0.05 . . . . . . . 83 SER N . 50446 1 340 . 1 . 1 87 87 MET C C 13 175.496 0.00 . . . . . . . 84 MET C . 50446 1 341 . 1 . 1 87 87 MET CA C 13 54.576 0.07 . . . . . . . 84 MET CA . 50446 1 342 . 1 . 1 87 87 MET H H 1 7.239 0.00 . . . . . . . 84 MET H . 50446 1 343 . 1 . 1 87 87 MET N N 15 118.435 0.04 . . . . . . . 84 MET N . 50446 1 344 . 1 . 1 88 88 ALA C C 13 175.756 0.02 . . . . . . . 85 ALA C . 50446 1 345 . 1 . 1 88 88 ALA CA C 13 52.035 0.01 . . . . . . . 85 ALA CA . 50446 1 346 . 1 . 1 88 88 ALA H H 1 7.117 0.00 . . . . . . . 85 ALA H . 50446 1 347 . 1 . 1 88 88 ALA N N 15 123.601 0.04 . . . . . . . 85 ALA N . 50446 1 348 . 1 . 1 89 89 THR C C 13 172.666 0.00 . . . . . . . 86 THR C . 50446 1 349 . 1 . 1 89 89 THR CA C 13 62.887 0.02 . . . . . . . 86 THR CA . 50446 1 350 . 1 . 1 89 89 THR H H 1 7.911 0.00 . . . . . . . 86 THR H . 50446 1 351 . 1 . 1 89 89 THR N N 15 115.818 0.04 . . . . . . . 86 THR N . 50446 1 352 . 1 . 1 90 90 TYR C C 13 174.342 0.00 . . . . . . . 87 TYR C . 50446 1 353 . 1 . 1 90 90 TYR CA C 13 57.482 0.05 . . . . . . . 87 TYR CA . 50446 1 354 . 1 . 1 90 90 TYR H H 1 8.498 0.00 . . . . . . . 87 TYR H . 50446 1 355 . 1 . 1 90 90 TYR N N 15 127.02 0.05 . . . . . . . 87 TYR N . 50446 1 356 . 1 . 1 91 91 TYR C C 13 173.877 0.00 . . . . . . . 88 TYR C . 50446 1 357 . 1 . 1 91 91 TYR CA C 13 58.409 0.04 . . . . . . . 88 TYR CA . 50446 1 358 . 1 . 1 91 91 TYR H H 1 8.898 0.00 . . . . . . . 88 TYR H . 50446 1 359 . 1 . 1 91 91 TYR N N 15 121.008 0.02 . . . . . . . 88 TYR N . 50446 1 360 . 1 . 1 92 92 LEU C C 13 175.243 0.00 . . . . . . . 89 LEU C . 50446 1 361 . 1 . 1 92 92 LEU CA C 13 52.288 0.01 . . . . . . . 89 LEU CA . 50446 1 362 . 1 . 1 92 92 LEU H H 1 8.337 0.01 . . . . . . . 89 LEU H . 50446 1 363 . 1 . 1 92 92 LEU N N 15 123.772 0.03 . . . . . . . 89 LEU N . 50446 1 364 . 1 . 1 93 93 PHE C C 13 174.166 0.00 . . . . . . . 90 PHE C . 50446 1 365 . 1 . 1 93 93 PHE CA C 13 54.319 0.01 . . . . . . . 90 PHE CA . 50446 1 366 . 1 . 1 93 93 PHE H H 1 7.691 0.01 . . . . . . . 90 PHE H . 50446 1 367 . 1 . 1 93 93 PHE N N 15 113.916 0.03 . . . . . . . 90 PHE N . 50446 1 368 . 1 . 1 94 94 ASP CA C 13 52.674 0.00 . . . . . . . 91 ASP CA . 50446 1 369 . 1 . 1 94 94 ASP H H 1 9.132 0.00 . . . . . . . 91 ASP H . 50446 1 370 . 1 . 1 94 94 ASP N N 15 120.114 0.04 . . . . . . . 91 ASP N . 50446 1 371 . 1 . 1 95 95 GLU C C 13 177.492 0.00 . . . . . . . 92 GLU C . 50446 1 372 . 1 . 1 95 95 GLU CA C 13 59.123 0.03 . . . . . . . 92 GLU CA . 50446 1 373 . 1 . 1 96 96 SER C C 13 174.29 0.00 . . . . . . . 93 SER C . 50446 1 374 . 1 . 1 96 96 SER CA C 13 58.128 0.00 . . . . . . . 93 SER CA . 50446 1 375 . 1 . 1 96 96 SER H H 1 8.495 0.01 . . . . . . . 93 SER H . 50446 1 376 . 1 . 1 96 96 SER N N 15 114.969 0.03 . . . . . . . 93 SER N . 50446 1 377 . 1 . 1 97 97 GLY C C 13 172.843 0.00 . . . . . . . 94 GLY C . 50446 1 378 . 1 . 1 97 97 GLY CA C 13 45.618 0.04 . . . . . . . 94 GLY CA . 50446 1 379 . 1 . 1 97 97 GLY H H 1 8.385 0.00 . . . . . . . 94 GLY H . 50446 1 380 . 1 . 1 97 97 GLY N N 15 110.114 0.01 . . . . . . . 94 GLY N . 50446 1 381 . 1 . 1 98 98 GLU C C 13 177.397 0.01 . . . . . . . 95 GLU C . 50446 1 382 . 1 . 1 98 98 GLU CA C 13 55.173 0.08 . . . . . . . 95 GLU CA . 50446 1 383 . 1 . 1 98 98 GLU H H 1 8.426 0.00 . . . . . . . 95 GLU H . 50446 1 384 . 1 . 1 98 98 GLU N N 15 117.979 0.03 . . . . . . . 95 GLU N . 50446 1 385 . 1 . 1 99 99 PHE C C 13 174.68 0.01 . . . . . . . 96 PHE C . 50446 1 386 . 1 . 1 99 99 PHE CA C 13 55.474 0.07 . . . . . . . 96 PHE CA . 50446 1 387 . 1 . 1 99 99 PHE H H 1 9.076 0.00 . . . . . . . 96 PHE H . 50446 1 388 . 1 . 1 99 99 PHE N N 15 125.085 0.05 . . . . . . . 96 PHE N . 50446 1 389 . 1 . 1 100 100 LYS C C 13 173.59 0.00 . . . . . . . 97 LYS C . 50446 1 390 . 1 . 1 100 100 LYS CA C 13 54.816 0.00 . . . . . . . 97 LYS CA . 50446 1 391 . 1 . 1 100 100 LYS H H 1 7.862 0.00 . . . . . . . 97 LYS H . 50446 1 392 . 1 . 1 100 100 LYS N N 15 123.525 0.02 . . . . . . . 97 LYS N . 50446 1 393 . 1 . 1 101 101 LEU C C 13 176.94 0.00 . . . . . . . 98 LEU C . 50446 1 394 . 1 . 1 101 101 LEU CA C 13 55.66 0.00 . . . . . . . 98 LEU CA . 50446 1 395 . 1 . 1 102 102 ALA C C 13 174.685 0.00 . . . . . . . 99 ALA C . 50446 1 396 . 1 . 1 102 102 ALA CA C 13 50.73 0.01 . . . . . . . 99 ALA CA . 50446 1 397 . 1 . 1 102 102 ALA H H 1 7.743 0.00 . . . . . . . 99 ALA H . 50446 1 398 . 1 . 1 102 102 ALA N N 15 126.54 0.04 . . . . . . . 99 ALA N . 50446 1 399 . 1 . 1 103 103 SER C C 13 174.243 0.00 . . . . . . . 100 SER C . 50446 1 400 . 1 . 1 103 103 SER CA C 13 61.234 0.07 . . . . . . . 100 SER CA . 50446 1 401 . 1 . 1 103 103 SER H H 1 8.529 0.00 . . . . . . . 100 SER H . 50446 1 402 . 1 . 1 103 103 SER N N 15 112.146 0.03 . . . . . . . 100 SER N . 50446 1 403 . 1 . 1 104 104 HIS C C 13 173.037 0.02 . . . . . . . 101 HIS C . 50446 1 404 . 1 . 1 104 104 HIS CA C 13 53.249 0.01 . . . . . . . 101 HIS CA . 50446 1 405 . 1 . 1 104 104 HIS H H 1 7.644 0.00 . . . . . . . 101 HIS H . 50446 1 406 . 1 . 1 104 104 HIS N N 15 118.662 0.03 . . . . . . . 101 HIS N . 50446 1 407 . 1 . 1 105 105 MET C C 13 172.221 0.04 . . . . . . . 102 MET C . 50446 1 408 . 1 . 1 105 105 MET CA C 13 53.662 0.05 . . . . . . . 102 MET CA . 50446 1 409 . 1 . 1 105 105 MET H H 1 8.267 0.00 . . . . . . . 102 MET H . 50446 1 410 . 1 . 1 105 105 MET N N 15 123.0 0.08 . . . . . . . 102 MET N . 50446 1 411 . 1 . 1 106 106 TYR C C 13 173.671 0.00 . . . . . . . 103 TYR C . 50446 1 412 . 1 . 1 106 106 TYR CA C 13 56.282 0.01 . . . . . . . 103 TYR CA . 50446 1 413 . 1 . 1 106 106 TYR H H 1 8.833 0.00 . . . . . . . 103 TYR H . 50446 1 414 . 1 . 1 106 106 TYR N N 15 118.588 0.03 . . . . . . . 103 TYR N . 50446 1 415 . 1 . 1 107 107 CYS C C 13 172.459 0.00 . . . . . . . 104 CYS C . 50446 1 416 . 1 . 1 107 107 CYS CA C 13 55.987 0.09 . . . . . . . 104 CYS CA . 50446 1 417 . 1 . 1 107 107 CYS H H 1 7.362 0.01 . . . . . . . 104 CYS H . 50446 1 418 . 1 . 1 107 107 CYS N N 15 117.534 0.03 . . . . . . . 104 CYS N . 50446 1 419 . 1 . 1 108 108 SER CA C 13 55.807 0.00 . . . . . . . 105 SER CA . 50446 1 420 . 1 . 1 108 108 SER H H 1 9.015 0.01 . . . . . . . 105 SER H . 50446 1 421 . 1 . 1 108 108 SER N N 15 121.601 0.07 . . . . . . . 105 SER N . 50446 1 422 . 1 . 1 109 109 PHE C C 13 175.276 0.00 . . . . . . . 106 PHE C . 50446 1 423 . 1 . 1 109 109 PHE CA C 13 57.401 0.11 . . . . . . . 106 PHE CA . 50446 1 424 . 1 . 1 110 110 TYR C C 13 172.228 0.00 . . . . . . . 107 TYR C . 50446 1 425 . 1 . 1 110 110 TYR CA C 13 55.019 0.00 . . . . . . . 107 TYR CA . 50446 1 426 . 1 . 1 110 110 TYR H H 1 8.675 0.01 . . . . . . . 107 TYR H . 50446 1 427 . 1 . 1 110 110 TYR N N 15 119.763 0.03 . . . . . . . 107 TYR N . 50446 1 428 . 1 . 1 112 112 PRO C C 13 176.158 0.00 . . . . . . . 109 PRO C . 50446 1 429 . 1 . 1 112 112 PRO CA C 13 62.587 0.01 . . . . . . . 109 PRO CA . 50446 1 430 . 1 . 1 113 113 ASP C C 13 176.072 0.01 . . . . . . . 110 ASP C . 50446 1 431 . 1 . 1 113 113 ASP CA C 13 54.189 0.08 . . . . . . . 110 ASP CA . 50446 1 432 . 1 . 1 113 113 ASP H H 1 8.082 0.00 . . . . . . . 110 ASP H . 50446 1 433 . 1 . 1 113 113 ASP N N 15 120.4 0.04 . . . . . . . 110 ASP N . 50446 1 434 . 1 . 1 114 114 GLU C C 13 176.522 0.00 . . . . . . . 111 GLU C . 50446 1 435 . 1 . 1 114 114 GLU CA C 13 54.488 0.02 . . . . . . . 111 GLU CA . 50446 1 436 . 1 . 1 114 114 GLU CB C 13 40.89 0.00 . . . . . . . 111 GLU CB . 50446 1 437 . 1 . 1 114 114 GLU H H 1 8.401 0.00 . . . . . . . 111 GLU H . 50446 1 438 . 1 . 1 114 114 GLU N N 15 120.588 0.04 . . . . . . . 111 GLU N . 50446 1 439 . 1 . 1 116 116 GLU C C 13 175.739 0.00 . . . . . . . 113 GLU C . 50446 1 440 . 1 . 1 116 116 GLU CA C 13 62.574 0.00 . . . . . . . 113 GLU CA . 50446 1 441 . 1 . 1 117 117 GLU C C 13 176.366 0.00 . . . . . . . 114 GLU C . 50446 1 442 . 1 . 1 117 117 GLU CA C 13 62.556 0.00 . . . . . . . 114 GLU CA . 50446 1 443 . 1 . 1 117 117 GLU H H 1 8.488 0.00 . . . . . . . 114 GLU H . 50446 1 444 . 1 . 1 117 117 GLU N N 15 120.335 0.05 . . . . . . . 114 GLU N . 50446 1 445 . 1 . 1 118 118 GLU C C 13 176.845 0.01 . . . . . . . 115 GLU C . 50446 1 446 . 1 . 1 118 118 GLU CA C 13 56.529 0.06 . . . . . . . 115 GLU CA . 50446 1 447 . 1 . 1 118 118 GLU CB C 13 30.342 0.04 . . . . . . . 115 GLU CB . 50446 1 448 . 1 . 1 118 118 GLU H H 1 8.53 0.00 . . . . . . . 115 GLU H . 50446 1 449 . 1 . 1 118 118 GLU N N 15 123.119 0.01 . . . . . . . 115 GLU N . 50446 1 450 . 1 . 1 119 119 GLY C C 13 173.613 0.01 . . . . . . . 116 GLY C . 50446 1 451 . 1 . 1 119 119 GLY CA C 13 45.108 0.02 . . . . . . . 116 GLY CA . 50446 1 452 . 1 . 1 119 119 GLY H H 1 8.43 0.00 . . . . . . . 116 GLY H . 50446 1 453 . 1 . 1 119 119 GLY N N 15 110.256 0.04 . . . . . . . 116 GLY N . 50446 1 454 . 1 . 1 120 120 ASP C C 13 176.12 0.00 . . . . . . . 117 ASP C . 50446 1 455 . 1 . 1 120 120 ASP CA C 13 54.109 0.07 . . . . . . . 117 ASP CA . 50446 1 456 . 1 . 1 120 120 ASP CB C 13 41.373 0.04 . . . . . . . 117 ASP CB . 50446 1 457 . 1 . 1 120 120 ASP H H 1 8.335 0.00 . . . . . . . 117 ASP H . 50446 1 458 . 1 . 1 120 120 ASP N N 15 120.552 0.03 . . . . . . . 117 ASP N . 50446 1 459 . 1 . 1 121 121 CYS C C 13 174.501 0.01 . . . . . . . 118 CYS C . 50446 1 460 . 1 . 1 121 121 CYS CA C 13 58.319 0.02 . . . . . . . 118 CYS CA . 50446 1 461 . 1 . 1 121 121 CYS CB C 13 28.238 0.00 . . . . . . . 118 CYS CB . 50446 1 462 . 1 . 1 121 121 CYS H H 1 8.474 0.00 . . . . . . . 118 CYS H . 50446 1 463 . 1 . 1 121 121 CYS N N 15 120.023 0.04 . . . . . . . 118 CYS N . 50446 1 464 . 1 . 1 122 122 GLU C C 13 176.188 0.02 . . . . . . . 119 GLU C . 50446 1 465 . 1 . 1 122 122 GLU CA C 13 56.419 0.02 . . . . . . . 119 GLU CA . 50446 1 466 . 1 . 1 122 122 GLU CB C 13 30.186 0.04 . . . . . . . 119 GLU CB . 50446 1 467 . 1 . 1 122 122 GLU H H 1 8.562 0.01 . . . . . . . 119 GLU H . 50446 1 468 . 1 . 1 122 122 GLU N N 15 123.965 0.02 . . . . . . . 119 GLU N . 50446 1 469 . 1 . 1 123 123 GLU C C 13 175.731 0.01 . . . . . . . 120 GLU C . 50446 1 470 . 1 . 1 123 123 GLU CA C 13 55.433 0.04 . . . . . . . 120 GLU CA . 50446 1 471 . 1 . 1 123 123 GLU CB C 13 29.932 0.01 . . . . . . . 120 GLU CB . 50446 1 472 . 1 . 1 123 123 GLU H H 1 8.471 0.00 . . . . . . . 120 GLU H . 50446 1 473 . 1 . 1 123 123 GLU N N 15 122.181 0.05 . . . . . . . 120 GLU N . 50446 1 474 . 1 . 1 124 124 GLU C C 13 176.336 0.00 . . . . . . . 121 GLU C . 50446 1 475 . 1 . 1 124 124 GLU CA C 13 56.399 0.03 . . . . . . . 121 GLU CA . 50446 1 476 . 1 . 1 124 124 GLU CB C 13 30.342 0.01 . . . . . . . 121 GLU CB . 50446 1 477 . 1 . 1 124 124 GLU H H 1 8.525 0.01 . . . . . . . 121 GLU H . 50446 1 478 . 1 . 1 124 124 GLU N N 15 123.336 0.03 . . . . . . . 121 GLU N . 50446 1 479 . 1 . 1 125 125 GLU C C 13 175.903 0.01 . . . . . . . 122 GLU C . 50446 1 480 . 1 . 1 125 125 GLU CA C 13 56.312 0.02 . . . . . . . 122 GLU CA . 50446 1 481 . 1 . 1 125 125 GLU CB C 13 30.336 0.01 . . . . . . . 122 GLU CB . 50446 1 482 . 1 . 1 125 125 GLU H H 1 8.488 0.00 . . . . . . . 122 GLU H . 50446 1 483 . 1 . 1 125 125 GLU N N 15 122.521 0.05 . . . . . . . 122 GLU N . 50446 1 484 . 1 . 1 126 126 PHE C C 13 175.704 0.02 . . . . . . . 123 PHE C . 50446 1 485 . 1 . 1 126 126 PHE CA C 13 54.199 0.01 . . . . . . . 123 PHE CA . 50446 1 486 . 1 . 1 126 126 PHE CB C 13 41.01 0.00 . . . . . . . 123 PHE CB . 50446 1 487 . 1 . 1 126 126 PHE H H 1 8.349 0.00 . . . . . . . 123 PHE H . 50446 1 488 . 1 . 1 126 126 PHE N N 15 121.756 0.04 . . . . . . . 123 PHE N . 50446 1 489 . 1 . 1 127 127 GLU CA C 13 57.148 0.01 . . . . . . . 124 GLU CA . 50446 1 490 . 1 . 1 127 127 GLU CB C 13 29.53 0.00 . . . . . . . 124 GLU CB . 50446 1 491 . 1 . 1 127 127 GLU H H 1 8.071 0.00 . . . . . . . 124 GLU H . 50446 1 492 . 1 . 1 127 127 GLU N N 15 121.743 0.03 . . . . . . . 124 GLU N . 50446 1 493 . 1 . 1 128 128 PRO C C 13 177.035 0.00 . . . . . . . 125 PRO C . 50446 1 494 . 1 . 1 128 128 PRO CA C 13 63.182 0.02 . . . . . . . 125 PRO CA . 50446 1 495 . 1 . 1 128 128 PRO CB C 13 32.205 0.00 . . . . . . . 125 PRO CB . 50446 1 496 . 1 . 1 129 129 SER C C 13 175.009 0.00 . . . . . . . 126 SER C . 50446 1 497 . 1 . 1 129 129 SER CA C 13 58.384 0.03 . . . . . . . 126 SER CA . 50446 1 498 . 1 . 1 129 129 SER CB C 13 63.784 0.01 . . . . . . . 126 SER CB . 50446 1 499 . 1 . 1 129 129 SER H H 1 8.502 0.00 . . . . . . . 126 SER H . 50446 1 500 . 1 . 1 129 129 SER N N 15 116.21 0.04 . . . . . . . 126 SER N . 50446 1 501 . 1 . 1 130 130 THR C C 13 174.182 0.00 . . . . . . . 127 THR C . 50446 1 502 . 1 . 1 130 130 THR CA C 13 58.416 0.03 . . . . . . . 127 THR CA . 50446 1 503 . 1 . 1 130 130 THR CB C 13 69.834 0.00 . . . . . . . 127 THR CB . 50446 1 504 . 1 . 1 130 130 THR H H 1 8.193 0.00 . . . . . . . 127 THR H . 50446 1 505 . 1 . 1 130 130 THR N N 15 116.48 0.03 . . . . . . . 127 THR N . 50446 1 506 . 1 . 1 131 131 GLN C C 13 176.235 0.03 . . . . . . . 128 GLN C . 50446 1 507 . 1 . 1 131 131 GLN CA C 13 56.303 0.10 . . . . . . . 128 GLN CA . 50446 1 508 . 1 . 1 131 131 GLN CB C 13 30.47 0.00 . . . . . . . 128 GLN CB . 50446 1 509 . 1 . 1 131 131 GLN H H 1 8.46 0.01 . . . . . . . 128 GLN H . 50446 1 510 . 1 . 1 131 131 GLN N N 15 122.978 0.05 . . . . . . . 128 GLN N . 50446 1 511 . 1 . 1 132 132 TYR CA C 13 56.343 0.02 . . . . . . . 129 TYR CA . 50446 1 512 . 1 . 1 132 132 TYR CB C 13 30.369 0.02 . . . . . . . 129 TYR CB . 50446 1 513 . 1 . 1 132 132 TYR H H 1 8.452 0.00 . . . . . . . 129 TYR H . 50446 1 514 . 1 . 1 132 132 TYR N N 15 122.631 0.04 . . . . . . . 129 TYR N . 50446 1 515 . 1 . 1 133 133 GLU C C 13 175.668 0.10 . . . . . . . 130 GLU C . 50446 1 516 . 1 . 1 133 133 GLU CA C 13 56.03 0.07 . . . . . . . 130 GLU CA . 50446 1 517 . 1 . 1 133 133 GLU CB C 13 30.535 0.14 . . . . . . . 130 GLU CB . 50446 1 518 . 1 . 1 133 133 GLU H H 1 8.43 0.01 . . . . . . . 130 GLU H . 50446 1 519 . 1 . 1 133 133 GLU N N 15 122.861 0.06 . . . . . . . 130 GLU N . 50446 1 520 . 1 . 1 134 134 TYR C C 13 176.327 0.01 . . . . . . . 131 TYR C . 50446 1 521 . 1 . 1 134 134 TYR CA C 13 58.038 0.04 . . . . . . . 131 TYR CA . 50446 1 522 . 1 . 1 134 134 TYR CB C 13 38.945 0.09 . . . . . . . 131 TYR CB . 50446 1 523 . 1 . 1 134 134 TYR H H 1 8.148 0.00 . . . . . . . 131 TYR H . 50446 1 524 . 1 . 1 134 134 TYR N N 15 121.602 0.04 . . . . . . . 131 TYR N . 50446 1 525 . 1 . 1 135 135 GLY C C 13 174.216 0.01 . . . . . . . 132 GLY C . 50446 1 526 . 1 . 1 135 135 GLY CA C 13 45.346 0.02 . . . . . . . 132 GLY CA . 50446 1 527 . 1 . 1 135 135 GLY H H 1 8.429 0.01 . . . . . . . 132 GLY H . 50446 1 528 . 1 . 1 135 135 GLY N N 15 110.704 0.03 . . . . . . . 132 GLY N . 50446 1 529 . 1 . 1 136 136 THR C C 13 174.849 0.00 . . . . . . . 133 THR C . 50446 1 530 . 1 . 1 136 136 THR CA C 13 61.686 0.02 . . . . . . . 133 THR CA . 50446 1 531 . 1 . 1 136 136 THR CB C 13 70.123 0.00 . . . . . . . 133 THR CB . 50446 1 532 . 1 . 1 136 136 THR H H 1 8.094 0.00 . . . . . . . 133 THR H . 50446 1 533 . 1 . 1 136 136 THR N N 15 113.062 0.04 . . . . . . . 133 THR N . 50446 1 534 . 1 . 1 137 137 GLU CA C 13 56.71 0.08 . . . . . . . 134 GLU CA . 50446 1 535 . 1 . 1 137 137 GLU CB C 13 30.139 0.00 . . . . . . . 134 GLU CB . 50446 1 536 . 1 . 1 137 137 GLU H H 1 8.62 0.00 . . . . . . . 134 GLU H . 50446 1 537 . 1 . 1 137 137 GLU N N 15 122.728 0.06 . . . . . . . 134 GLU N . 50446 1 538 . 1 . 1 138 138 ASP C C 13 175.961 0.00 . . . . . . . 135 ASP C . 50446 1 539 . 1 . 1 138 138 ASP CA C 13 54.564 0.10 . . . . . . . 135 ASP CA . 50446 1 540 . 1 . 1 138 138 ASP CB C 13 33.254 0.00 . . . . . . . 135 ASP CB . 50446 1 541 . 1 . 1 138 138 ASP H H 1 8.321 0.00 . . . . . . . 135 ASP H . 50446 1 542 . 1 . 1 138 138 ASP N N 15 121.327 0.08 . . . . . . . 135 ASP N . 50446 1 543 . 1 . 1 139 139 ASP C C 13 176.155 0.05 . . . . . . . 136 ASP C . 50446 1 544 . 1 . 1 139 139 ASP CA C 13 54.196 0.15 . . . . . . . 136 ASP CA . 50446 1 545 . 1 . 1 139 139 ASP H H 1 8.223 0.00 . . . . . . . 136 ASP H . 50446 1 546 . 1 . 1 139 139 ASP N N 15 120.577 0.05 . . . . . . . 136 ASP N . 50446 1 547 . 1 . 1 140 140 TYR C C 13 174.727 0.00 . . . . . . . 137 TYR C . 50446 1 548 . 1 . 1 140 140 TYR CA C 13 55.521 0.00 . . . . . . . 137 TYR CA . 50446 1 549 . 1 . 1 140 140 TYR H H 1 8.529 0.00 . . . . . . . 137 TYR H . 50446 1 550 . 1 . 1 140 140 TYR N N 15 119.966 0.05 . . . . . . . 137 TYR N . 50446 1 551 . 1 . 1 142 142 GLY C C 13 173.579 0.01 . . . . . . . 139 GLY C . 50446 1 552 . 1 . 1 142 142 GLY CA C 13 45.162 0.05 . . . . . . . 139 GLY CA . 50446 1 553 . 1 . 1 143 143 LYS C C 13 174.475 0.00 . . . . . . . 140 LYS C . 50446 1 554 . 1 . 1 143 143 LYS CA C 13 54.221 0.00 . . . . . . . 140 LYS CA . 50446 1 555 . 1 . 1 143 143 LYS CB C 13 32.605 0.00 . . . . . . . 140 LYS CB . 50446 1 556 . 1 . 1 143 143 LYS H H 1 8.008 0.00 . . . . . . . 140 LYS H . 50446 1 557 . 1 . 1 143 143 LYS N N 15 121.855 0.03 . . . . . . . 140 LYS N . 50446 1 558 . 1 . 1 147 147 PHE C C 13 176.291 0.01 . . . . . . . 144 PHE C . 50446 1 559 . 1 . 1 147 147 PHE CA C 13 57.885 0.02 . . . . . . . 144 PHE CA . 50446 1 560 . 1 . 1 147 147 PHE CB C 13 39.744 0.00 . . . . . . . 144 PHE CB . 50446 1 561 . 1 . 1 148 148 GLY C C 13 173.768 0.01 . . . . . . . 145 GLY C . 50446 1 562 . 1 . 1 148 148 GLY CA C 13 45.277 0.02 . . . . . . . 145 GLY CA . 50446 1 563 . 1 . 1 148 148 GLY H H 1 8.344 0.00 . . . . . . . 145 GLY H . 50446 1 564 . 1 . 1 148 148 GLY N N 15 110.756 0.02 . . . . . . . 145 GLY N . 50446 1 565 . 1 . 1 149 149 ALA C C 13 178.105 0.01 . . . . . . . 146 ALA C . 50446 1 566 . 1 . 1 149 149 ALA CA C 13 52.592 0.01 . . . . . . . 146 ALA CA . 50446 1 567 . 1 . 1 149 149 ALA CB C 13 19.474 0.00 . . . . . . . 146 ALA CB . 50446 1 568 . 1 . 1 149 149 ALA H H 1 8.134 0.00 . . . . . . . 146 ALA H . 50446 1 569 . 1 . 1 149 149 ALA N N 15 123.806 0.03 . . . . . . . 146 ALA N . 50446 1 570 . 1 . 1 150 150 THR C C 13 174.641 0.01 . . . . . . . 147 THR C . 50446 1 571 . 1 . 1 150 150 THR CA C 13 61.724 0.02 . . . . . . . 147 THR CA . 50446 1 572 . 1 . 1 150 150 THR CB C 13 69.987 0.00 . . . . . . . 147 THR CB . 50446 1 573 . 1 . 1 150 150 THR H H 1 8.197 0.00 . . . . . . . 147 THR H . 50446 1 574 . 1 . 1 150 150 THR N N 15 113.344 0.04 . . . . . . . 147 THR N . 50446 1 575 . 1 . 1 151 151 SER C C 13 174.144 0.01 . . . . . . . 148 SER C . 50446 1 576 . 1 . 1 151 151 SER CA C 13 58.278 0.02 . . . . . . . 148 SER CA . 50446 1 577 . 1 . 1 151 151 SER CB C 13 63.95 0.01 . . . . . . . 148 SER CB . 50446 1 578 . 1 . 1 151 151 SER H H 1 8.305 0.00 . . . . . . . 148 SER H . 50446 1 579 . 1 . 1 151 151 SER N N 15 118.193 0.04 . . . . . . . 148 SER N . 50446 1 580 . 1 . 1 152 152 ALA C C 13 177.223 0.01 . . . . . . . 149 ALA C . 50446 1 581 . 1 . 1 152 152 ALA CA C 13 52.443 0.00 . . . . . . . 149 ALA CA . 50446 1 582 . 1 . 1 152 152 ALA CB C 13 19.339 0.01 . . . . . . . 149 ALA CB . 50446 1 583 . 1 . 1 152 152 ALA H H 1 8.325 0.00 . . . . . . . 149 ALA H . 50446 1 584 . 1 . 1 152 152 ALA N N 15 126.331 0.02 . . . . . . . 149 ALA N . 50446 1 585 . 1 . 1 153 153 ALA C C 13 177.509 0.01 . . . . . . . 150 ALA C . 50446 1 586 . 1 . 1 153 153 ALA CA C 13 52.283 0.02 . . . . . . . 150 ALA CA . 50446 1 587 . 1 . 1 153 153 ALA CB C 13 19.177 0.01 . . . . . . . 150 ALA CB . 50446 1 588 . 1 . 1 153 153 ALA H H 1 8.201 0.00 . . . . . . . 150 ALA H . 50446 1 589 . 1 . 1 153 153 ALA N N 15 123.443 0.04 . . . . . . . 150 ALA N . 50446 1 590 . 1 . 1 154 154 LEU C C 13 177.109 0.00 . . . . . . . 151 LEU C . 50446 1 591 . 1 . 1 154 154 LEU CA C 13 55.095 0.13 . . . . . . . 151 LEU CA . 50446 1 592 . 1 . 1 154 154 LEU CB C 13 42.407 0.07 . . . . . . . 151 LEU CB . 50446 1 593 . 1 . 1 154 154 LEU H H 1 8.174 0.00 . . . . . . . 151 LEU H . 50446 1 594 . 1 . 1 154 154 LEU N N 15 121.885 0.04 . . . . . . . 151 LEU N . 50446 1 595 . 1 . 1 155 155 GLN CA C 13 53.1 0.10 . . . . . . . 152 GLN CA . 50446 1 596 . 1 . 1 155 155 GLN CB C 13 29.883 0.00 . . . . . . . 152 GLN CB . 50446 1 597 . 1 . 1 155 155 GLN H H 1 7.948 0.00 . . . . . . . 152 GLN H . 50446 1 598 . 1 . 1 155 155 GLN N N 15 119.791 0.04 . . . . . . . 152 GLN N . 50446 1 599 . 1 . 1 156 156 PRO C C 13 176.949 0.00 . . . . . . . 153 PRO C . 50446 1 600 . 1 . 1 156 156 PRO CA C 13 63.219 0.01 . . . . . . . 153 PRO CA . 50446 1 601 . 1 . 1 156 156 PRO CB C 13 32.192 0.00 . . . . . . . 153 PRO CB . 50446 1 602 . 1 . 1 157 157 GLU C C 13 176.433 0.10 . . . . . . . 154 GLU C . 50446 1 603 . 1 . 1 157 157 GLU CA C 13 56.707 0.05 . . . . . . . 154 GLU CA . 50446 1 604 . 1 . 1 157 157 GLU CB C 13 30.229 0.00 . . . . . . . 154 GLU CB . 50446 1 605 . 1 . 1 157 157 GLU H H 1 8.577 0.00 . . . . . . . 154 GLU H . 50446 1 606 . 1 . 1 157 157 GLU N N 15 121.351 0.03 . . . . . . . 154 GLU N . 50446 1 607 . 1 . 1 158 158 GLU H H 1 8.295 0.00 . . . . . . . 155 GLU H . 50446 1 608 . 1 . 1 158 158 GLU N N 15 121.19 0.03 . . . . . . . 155 GLU N . 50446 1 609 . 1 . 1 159 159 GLU C C 13 175.765 0.01 . . . . . . . 156 GLU C . 50446 1 610 . 1 . 1 159 159 GLU CA C 13 56.18 0.01 . . . . . . . 156 GLU CA . 50446 1 611 . 1 . 1 159 159 GLU CB C 13 30.261 0.00 . . . . . . . 156 GLU CB . 50446 1 612 . 1 . 1 160 160 GLN C C 13 175.087 0.01 . . . . . . . 157 GLN C . 50446 1 613 . 1 . 1 160 160 GLN CA C 13 57.404 0.01 . . . . . . . 157 GLN CA . 50446 1 614 . 1 . 1 160 160 GLN H H 1 8.331 0.00 . . . . . . . 157 GLN H . 50446 1 615 . 1 . 1 160 160 GLN N N 15 122.395 0.03 . . . . . . . 157 GLN N . 50446 1 616 . 1 . 1 161 161 GLU C C 13 173.971 0.00 . . . . . . . 158 GLU C . 50446 1 617 . 1 . 1 161 161 GLU CA C 13 53.712 0.04 . . . . . . . 158 GLU CA . 50446 1 618 . 1 . 1 161 161 GLU CB C 13 30.078 0.00 . . . . . . . 158 GLU CB . 50446 1 619 . 1 . 1 161 161 GLU H H 1 8.342 0.00 . . . . . . . 158 GLU H . 50446 1 620 . 1 . 1 161 161 GLU N N 15 124.911 0.03 . . . . . . . 158 GLU N . 50446 1 621 . 1 . 1 164 164 TRP C C 13 175.733 0.01 . . . . . . . 161 TRP C . 50446 1 622 . 1 . 1 164 164 TRP CA C 13 57.154 0.00 . . . . . . . 161 TRP CA . 50446 1 623 . 1 . 1 164 164 TRP CB C 13 29.538 0.00 . . . . . . . 161 TRP CB . 50446 1 624 . 1 . 1 165 165 LEU C C 13 176.35 0.01 . . . . . . . 162 LEU C . 50446 1 625 . 1 . 1 165 165 LEU CA C 13 54.776 0.01 . . . . . . . 162 LEU CA . 50446 1 626 . 1 . 1 165 165 LEU CB C 13 42.84 0.02 . . . . . . . 162 LEU CB . 50446 1 627 . 1 . 1 165 165 LEU H H 1 7.922 0.00 . . . . . . . 162 LEU H . 50446 1 628 . 1 . 1 165 165 LEU N N 15 124.843 0.02 . . . . . . . 162 LEU N . 50446 1 629 . 1 . 1 166 166 ASP C C 13 175.836 0.01 . . . . . . . 163 ASP C . 50446 1 630 . 1 . 1 166 166 ASP CA C 13 54.061 0.02 . . . . . . . 163 ASP CA . 50446 1 631 . 1 . 1 166 166 ASP CB C 13 41.269 0.02 . . . . . . . 163 ASP CB . 50446 1 632 . 1 . 1 166 166 ASP H H 1 8.122 0.00 . . . . . . . 163 ASP H . 50446 1 633 . 1 . 1 166 166 ASP N N 15 121.801 0.03 . . . . . . . 163 ASP N . 50446 1 634 . 1 . 1 167 167 ASP C C 13 176.376 0.02 . . . . . . . 164 ASP C . 50446 1 635 . 1 . 1 167 167 ASP CA C 13 54.387 0.04 . . . . . . . 164 ASP CA . 50446 1 636 . 1 . 1 167 167 ASP CB C 13 41.34 0.02 . . . . . . . 164 ASP CB . 50446 1 637 . 1 . 1 167 167 ASP H H 1 8.244 0.00 . . . . . . . 164 ASP H . 50446 1 638 . 1 . 1 167 167 ASP N N 15 121.446 0.04 . . . . . . . 164 ASP N . 50446 1 639 . 1 . 1 168 168 ASP C C 13 176.985 0.01 . . . . . . . 165 ASP C . 50446 1 640 . 1 . 1 168 168 ASP CA C 13 54.576 0.03 . . . . . . . 165 ASP CA . 50446 1 641 . 1 . 1 168 168 ASP CB C 13 40.88 0.00 . . . . . . . 165 ASP CB . 50446 1 642 . 1 . 1 168 168 ASP H H 1 8.426 0.00 . . . . . . . 165 ASP H . 50446 1 643 . 1 . 1 168 168 ASP N N 15 121.947 0.03 . . . . . . . 165 ASP N . 50446 1 644 . 1 . 1 169 169 SER C C 13 175.12 0.01 . . . . . . . 166 SER C . 50446 1 645 . 1 . 1 169 169 SER CA C 13 59.458 0.05 . . . . . . . 166 SER CA . 50446 1 646 . 1 . 1 169 169 SER CB C 13 63.691 0.01 . . . . . . . 166 SER CB . 50446 1 647 . 1 . 1 169 169 SER H H 1 8.303 0.00 . . . . . . . 166 SER H . 50446 1 648 . 1 . 1 169 169 SER N N 15 116.28 0.03 . . . . . . . 166 SER N . 50446 1 649 . 1 . 1 170 170 GLN C C 13 176.111 0.01 . . . . . . . 167 GLN C . 50446 1 650 . 1 . 1 170 170 GLN CA C 13 55.98 0.03 . . . . . . . 167 GLN CA . 50446 1 651 . 1 . 1 170 170 GLN CB C 13 29.154 0.00 . . . . . . . 167 GLN CB . 50446 1 652 . 1 . 1 170 170 GLN H H 1 8.292 0.00 . . . . . . . 167 GLN H . 50446 1 653 . 1 . 1 170 170 GLN N N 15 121.232 0.04 . . . . . . . 167 GLN N . 50446 1 654 . 1 . 1 171 171 GLN C C 13 176.226 0.02 . . . . . . . 168 GLN C . 50446 1 655 . 1 . 1 171 171 GLN CA C 13 55.987 0.01 . . . . . . . 168 GLN CA . 50446 1 656 . 1 . 1 171 171 GLN CB C 13 29.454 0.00 . . . . . . . 168 GLN CB . 50446 1 657 . 1 . 1 171 171 GLN H H 1 8.258 0.00 . . . . . . . 168 GLN H . 50446 1 658 . 1 . 1 171 171 GLN N N 15 120.788 0.04 . . . . . . . 168 GLN N . 50446 1 659 . 1 . 1 172 172 THR C C 13 174.595 0.01 . . . . . . . 169 THR C . 50446 1 660 . 1 . 1 172 172 THR CA C 13 61.975 0.02 . . . . . . . 169 THR CA . 50446 1 661 . 1 . 1 172 172 THR CB C 13 69.883 0.02 . . . . . . . 169 THR CB . 50446 1 662 . 1 . 1 172 172 THR H H 1 8.253 0.00 . . . . . . . 169 THR H . 50446 1 663 . 1 . 1 172 172 THR N N 15 115.98 0.04 . . . . . . . 169 THR N . 50446 1 664 . 1 . 1 173 173 VAL C C 13 176.596 0.01 . . . . . . . 170 VAL C . 50446 1 665 . 1 . 1 173 173 VAL CA C 13 62.484 0.03 . . . . . . . 170 VAL CA . 50446 1 666 . 1 . 1 173 173 VAL CB C 13 32.821 0.01 . . . . . . . 170 VAL CB . 50446 1 667 . 1 . 1 173 173 VAL H H 1 8.206 0.00 . . . . . . . 170 VAL H . 50446 1 668 . 1 . 1 173 173 VAL N N 15 122.972 0.04 . . . . . . . 170 VAL N . 50446 1 669 . 1 . 1 174 174 GLY C C 13 173.956 0.01 . . . . . . . 171 GLY C . 50446 1 670 . 1 . 1 174 174 GLY CA C 13 45.191 0.02 . . . . . . . 171 GLY CA . 50446 1 671 . 1 . 1 174 174 GLY H H 1 8.488 0.00 . . . . . . . 171 GLY H . 50446 1 672 . 1 . 1 174 174 GLY N N 15 112.614 0.03 . . . . . . . 171 GLY N . 50446 1 673 . 1 . 1 175 175 GLN C C 13 176.088 0.01 . . . . . . . 172 GLN C . 50446 1 674 . 1 . 1 175 175 GLN CA C 13 55.839 0.01 . . . . . . . 172 GLN CA . 50446 1 675 . 1 . 1 175 175 GLN CB C 13 29.615 0.00 . . . . . . . 172 GLN CB . 50446 1 676 . 1 . 1 175 175 GLN H H 1 8.288 0.00 . . . . . . . 172 GLN H . 50446 1 677 . 1 . 1 175 175 GLN N N 15 120.109 0.04 . . . . . . . 172 GLN N . 50446 1 678 . 1 . 1 176 176 GLN C C 13 175.763 0.01 . . . . . . . 173 GLN C . 50446 1 679 . 1 . 1 176 176 GLN CA C 13 55.781 0.02 . . . . . . . 173 GLN CA . 50446 1 680 . 1 . 1 176 176 GLN CB C 13 29.563 0.01 . . . . . . . 173 GLN CB . 50446 1 681 . 1 . 1 176 176 GLN H H 1 8.557 0.00 . . . . . . . 173 GLN H . 50446 1 682 . 1 . 1 176 176 GLN N N 15 122.112 0.04 . . . . . . . 173 GLN N . 50446 1 683 . 1 . 1 177 177 ASP C C 13 176.839 0.01 . . . . . . . 174 ASP C . 50446 1 684 . 1 . 1 177 177 ASP CA C 13 54.492 0.01 . . . . . . . 174 ASP CA . 50446 1 685 . 1 . 1 177 177 ASP CB C 13 41.294 0.00 . . . . . . . 174 ASP CB . 50446 1 686 . 1 . 1 177 177 ASP H H 1 8.501 0.00 . . . . . . . 174 ASP H . 50446 1 687 . 1 . 1 177 177 ASP N N 15 122.203 0.03 . . . . . . . 174 ASP N . 50446 1 688 . 1 . 1 178 178 GLY C C 13 174.558 0.03 . . . . . . . 175 GLY C . 50446 1 689 . 1 . 1 178 178 GLY CA C 13 45.537 0.01 . . . . . . . 175 GLY CA . 50446 1 690 . 1 . 1 178 178 GLY H H 1 8.493 0.00 . . . . . . . 175 GLY H . 50446 1 691 . 1 . 1 178 178 GLY N N 15 110.129 0.03 . . . . . . . 175 GLY N . 50446 1 692 . 1 . 1 179 179 SER C C 13 174.872 0.01 . . . . . . . 176 SER C . 50446 1 693 . 1 . 1 179 179 SER CA C 13 58.719 0.01 . . . . . . . 176 SER CA . 50446 1 694 . 1 . 1 179 179 SER CB C 13 63.967 0.01 . . . . . . . 176 SER CB . 50446 1 695 . 1 . 1 179 179 SER H H 1 8.277 0.00 . . . . . . . 176 SER H . 50446 1 696 . 1 . 1 179 179 SER N N 15 115.855 0.03 . . . . . . . 176 SER N . 50446 1 697 . 1 . 1 180 180 GLU C C 13 176.305 0.02 . . . . . . . 177 GLU C . 50446 1 698 . 1 . 1 180 180 GLU CA C 13 56.748 0.06 . . . . . . . 177 GLU CA . 50446 1 699 . 1 . 1 180 180 GLU CB C 13 30.131 0.00 . . . . . . . 177 GLU CB . 50446 1 700 . 1 . 1 180 180 GLU H H 1 8.605 0.00 . . . . . . . 177 GLU H . 50446 1 701 . 1 . 1 180 180 GLU N N 15 122.643 0.03 . . . . . . . 177 GLU N . 50446 1 702 . 1 . 1 181 181 ASP C C 13 176.052 0.02 . . . . . . . 178 ASP C . 50446 1 703 . 1 . 1 181 181 ASP CA C 13 54.543 0.22 . . . . . . . 178 ASP CA . 50446 1 704 . 1 . 1 181 181 ASP CB C 13 41.099 0.01 . . . . . . . 178 ASP CB . 50446 1 705 . 1 . 1 181 181 ASP H H 1 8.321 0.00 . . . . . . . 178 ASP H . 50446 1 706 . 1 . 1 181 181 ASP N N 15 121.242 0.05 . . . . . . . 178 ASP N . 50446 1 707 . 1 . 1 182 182 ASN C C 13 175.395 0.01 . . . . . . . 179 ASN C . 50446 1 708 . 1 . 1 182 182 ASN CA C 13 53.415 0.00 . . . . . . . 179 ASN CA . 50446 1 709 . 1 . 1 182 182 ASN CB C 13 38.874 0.00 . . . . . . . 179 ASN CB . 50446 1 710 . 1 . 1 182 182 ASN H H 1 8.354 0.00 . . . . . . . 179 ASN H . 50446 1 711 . 1 . 1 182 182 ASN N N 15 119.401 0.03 . . . . . . . 179 ASN N . 50446 1 712 . 1 . 1 183 183 GLN C C 13 176.394 0.01 . . . . . . . 180 GLN C . 50446 1 713 . 1 . 1 183 183 GLN CA C 13 56.181 0.01 . . . . . . . 180 GLN CA . 50446 1 714 . 1 . 1 183 183 GLN CB C 13 29.352 0.00 . . . . . . . 180 GLN CB . 50446 1 715 . 1 . 1 183 183 GLN H H 1 8.418 0.00 . . . . . . . 180 GLN H . 50446 1 716 . 1 . 1 183 183 GLN N N 15 120.364 0.04 . . . . . . . 180 GLN N . 50446 1 717 . 1 . 1 184 184 THR C C 13 174.79 0.01 . . . . . . . 181 THR C . 50446 1 718 . 1 . 1 184 184 THR CA C 13 62.24 0.02 . . . . . . . 181 THR CA . 50446 1 719 . 1 . 1 184 184 THR CB C 13 69.804 0.01 . . . . . . . 181 THR CB . 50446 1 720 . 1 . 1 184 184 THR H H 1 8.266 0.00 . . . . . . . 181 THR H . 50446 1 721 . 1 . 1 184 184 THR N N 15 115.325 0.04 . . . . . . . 181 THR N . 50446 1 722 . 1 . 1 185 185 THR C C 13 174.564 0.01 . . . . . . . 182 THR C . 50446 1 723 . 1 . 1 185 185 THR CA C 13 61.939 0.02 . . . . . . . 182 THR CA . 50446 1 724 . 1 . 1 185 185 THR CB C 13 69.886 0.02 . . . . . . . 182 THR CB . 50446 1 725 . 1 . 1 185 185 THR H H 1 8.215 0.00 . . . . . . . 182 THR H . 50446 1 726 . 1 . 1 185 185 THR N N 15 116.945 0.03 . . . . . . . 182 THR N . 50446 1 727 . 1 . 1 186 186 THR C C 13 174.309 0.00 . . . . . . . 183 THR C . 50446 1 728 . 1 . 1 186 186 THR CA C 13 62.008 0.03 . . . . . . . 183 THR CA . 50446 1 729 . 1 . 1 186 186 THR CB C 13 69.948 0.01 . . . . . . . 183 THR CB . 50446 1 730 . 1 . 1 186 186 THR H H 1 8.224 0.00 . . . . . . . 183 THR H . 50446 1 731 . 1 . 1 186 186 THR N N 15 117.779 0.03 . . . . . . . 183 THR N . 50446 1 732 . 1 . 1 187 187 ILE C C 13 176.03 0.01 . . . . . . . 184 ILE C . 50446 1 733 . 1 . 1 187 187 ILE CA C 13 61.118 0.06 . . . . . . . 184 ILE CA . 50446 1 734 . 1 . 1 187 187 ILE CB C 13 38.731 0.00 . . . . . . . 184 ILE CB . 50446 1 735 . 1 . 1 187 187 ILE H H 1 8.238 0.00 . . . . . . . 184 ILE H . 50446 1 736 . 1 . 1 187 187 ILE N N 15 124.218 0.03 . . . . . . . 184 ILE N . 50446 1 737 . 1 . 1 188 188 GLN C C 13 175.816 0.01 . . . . . . . 185 GLN C . 50446 1 738 . 1 . 1 188 188 GLN CA C 13 55.635 0.01 . . . . . . . 185 GLN CA . 50446 1 739 . 1 . 1 188 188 GLN CB C 13 29.706 0.00 . . . . . . . 185 GLN CB . 50446 1 740 . 1 . 1 188 188 GLN H H 1 8.506 0.00 . . . . . . . 185 GLN H . 50446 1 741 . 1 . 1 188 188 GLN N N 15 125.369 0.04 . . . . . . . 185 GLN N . 50446 1 742 . 1 . 1 189 189 THR C C 13 174.139 0.00 . . . . . . . 186 THR C . 50446 1 743 . 1 . 1 189 189 THR CA C 13 62.119 0.02 . . . . . . . 186 THR CA . 50446 1 744 . 1 . 1 189 189 THR CB C 13 69.875 0.02 . . . . . . . 186 THR CB . 50446 1 745 . 1 . 1 189 189 THR H H 1 8.285 0.00 . . . . . . . 186 THR H . 50446 1 746 . 1 . 1 189 189 THR N N 15 117.721 0.04 . . . . . . . 186 THR N . 50446 1 747 . 1 . 1 190 190 ILE C C 13 175.899 0.01 . . . . . . . 187 ILE C . 50446 1 748 . 1 . 1 190 190 ILE CA C 13 60.951 0.01 . . . . . . . 187 ILE CA . 50446 1 749 . 1 . 1 190 190 ILE CB C 13 38.779 0.01 . . . . . . . 187 ILE CB . 50446 1 750 . 1 . 1 190 190 ILE H H 1 8.297 0.00 . . . . . . . 187 ILE H . 50446 1 751 . 1 . 1 190 190 ILE N N 15 124.804 0.03 . . . . . . . 187 ILE N . 50446 1 752 . 1 . 1 191 191 VAL C C 13 175.788 0.03 . . . . . . . 188 VAL C . 50446 1 753 . 1 . 1 191 191 VAL CA C 13 62.138 0.02 . . . . . . . 188 VAL CA . 50446 1 754 . 1 . 1 191 191 VAL CB C 13 32.855 0.00 . . . . . . . 188 VAL CB . 50446 1 755 . 1 . 1 191 191 VAL H H 1 8.275 0.00 . . . . . . . 188 VAL H . 50446 1 756 . 1 . 1 191 191 VAL N N 15 125.692 0.09 . . . . . . . 188 VAL N . 50446 1 757 . 1 . 1 192 192 GLU C C 13 176.116 0.01 . . . . . . . 189 GLU C . 50446 1 758 . 1 . 1 192 192 GLU CA C 13 56.335 0.03 . . . . . . . 189 GLU CA . 50446 1 759 . 1 . 1 192 192 GLU CB C 13 30.608 0.00 . . . . . . . 189 GLU CB . 50446 1 760 . 1 . 1 192 192 GLU H H 1 8.492 0.00 . . . . . . . 189 GLU H . 50446 1 761 . 1 . 1 192 192 GLU N N 15 126.016 0.04 . . . . . . . 189 GLU N . 50446 1 762 . 1 . 1 193 193 VAL C C 13 175.893 0.01 . . . . . . . 190 VAL C . 50446 1 763 . 1 . 1 193 193 VAL CA C 13 62.119 0.03 . . . . . . . 190 VAL CA . 50446 1 764 . 1 . 1 193 193 VAL CB C 13 32.913 0.00 . . . . . . . 190 VAL CB . 50446 1 765 . 1 . 1 193 193 VAL H H 1 8.281 0.00 . . . . . . . 190 VAL H . 50446 1 766 . 1 . 1 193 193 VAL N N 15 122.666 0.04 . . . . . . . 190 VAL N . 50446 1 767 . 1 . 1 194 194 GLN C C 13 173.95 0.00 . . . . . . . 191 GLN C . 50446 1 768 . 1 . 1 194 194 GLN CA C 13 53.538 0.00 . . . . . . . 191 GLN CA . 50446 1 769 . 1 . 1 194 194 GLN CB C 13 28.871 0.00 . . . . . . . 191 GLN CB . 50446 1 770 . 1 . 1 194 194 GLN H H 1 8.53 0.00 . . . . . . . 191 GLN H . 50446 1 771 . 1 . 1 194 194 GLN N N 15 125.999 0.04 . . . . . . . 191 GLN N . 50446 1 772 . 1 . 1 195 195 PRO C C 13 176.656 0.01 . . . . . . . 192 PRO C . 50446 1 773 . 1 . 1 195 195 PRO CA C 13 63.134 0.03 . . . . . . . 192 PRO CA . 50446 1 774 . 1 . 1 195 195 PRO CB C 13 32.201 0.00 . . . . . . . 192 PRO CB . 50446 1 775 . 1 . 1 196 196 GLN C C 13 175.847 0.01 . . . . . . . 193 GLN C . 50446 1 776 . 1 . 1 196 196 GLN CA C 13 55.603 0.03 . . . . . . . 193 GLN CA . 50446 1 777 . 1 . 1 196 196 GLN CB C 13 29.424 0.03 . . . . . . . 193 GLN CB . 50446 1 778 . 1 . 1 196 196 GLN H H 1 8.498 0.00 . . . . . . . 193 GLN H . 50446 1 779 . 1 . 1 196 196 GLN N N 15 121.002 0.04 . . . . . . . 193 GLN N . 50446 1 780 . 1 . 1 197 197 LEU C C 13 177.283 0.02 . . . . . . . 194 LEU C . 50446 1 781 . 1 . 1 197 197 LEU CA C 13 55.273 0.04 . . . . . . . 194 LEU CA . 50446 1 782 . 1 . 1 197 197 LEU CB C 13 42.582 0.03 . . . . . . . 194 LEU CB . 50446 1 783 . 1 . 1 197 197 LEU H H 1 8.316 0.00 . . . . . . . 194 LEU H . 50446 1 784 . 1 . 1 197 197 LEU N N 15 124.305 0.06 . . . . . . . 194 LEU N . 50446 1 785 . 1 . 1 198 198 GLU C C 13 176.349 0.00 . . . . . . . 195 GLU C . 50446 1 786 . 1 . 1 198 198 GLU CA C 13 56.528 0.00 . . . . . . . 195 GLU CA . 50446 1 787 . 1 . 1 198 198 GLU CB C 13 30.227 0.00 . . . . . . . 195 GLU CB . 50446 1 788 . 1 . 1 198 198 GLU H H 1 8.454 0.00 . . . . . . . 195 GLU H . 50446 1 789 . 1 . 1 198 198 GLU N N 15 121.926 0.04 . . . . . . . 195 GLU N . 50446 1 790 . 1 . 1 199 199 MET C C 13 175.944 0.05 . . . . . . . 196 MET C . 50446 1 791 . 1 . 1 199 199 MET CA C 13 55.633 0.09 . . . . . . . 196 MET CA . 50446 1 792 . 1 . 1 199 199 MET CB C 13 33.07 0.18 . . . . . . . 196 MET CB . 50446 1 793 . 1 . 1 199 199 MET H H 1 8.281 0.00 . . . . . . . 196 MET H . 50446 1 794 . 1 . 1 199 199 MET N N 15 122.837 0.08 . . . . . . . 196 MET N . 50446 1 795 . 1 . 1 200 200 GLU C C 13 176.163 0.02 . . . . . . . 197 GLU C . 50446 1 796 . 1 . 1 200 200 GLU CA C 13 56.491 0.02 . . . . . . . 197 GLU CA . 50446 1 797 . 1 . 1 200 200 GLU CB C 13 30.282 0.01 . . . . . . . 197 GLU CB . 50446 1 798 . 1 . 1 200 200 GLU H H 1 8.436 0.00 . . . . . . . 197 GLU H . 50446 1 799 . 1 . 1 200 200 GLU N N 15 122.37 0.04 . . . . . . . 197 GLU N . 50446 1 800 . 1 . 1 201 201 LEU C C 13 177.246 0.01 . . . . . . . 198 LEU C . 50446 1 801 . 1 . 1 201 201 LEU CA C 13 54.999 0.03 . . . . . . . 198 LEU CA . 50446 1 802 . 1 . 1 201 201 LEU CB C 13 42.448 0.00 . . . . . . . 198 LEU CB . 50446 1 803 . 1 . 1 201 201 LEU H H 1 8.313 0.00 . . . . . . . 198 LEU H . 50446 1 804 . 1 . 1 201 201 LEU N N 15 123.952 0.08 . . . . . . . 198 LEU N . 50446 1 805 . 1 . 1 202 202 THR C C 13 172.668 0.00 . . . . . . . 199 THR C . 50446 1 806 . 1 . 1 202 202 THR CA C 13 59.884 0.01 . . . . . . . 199 THR CA . 50446 1 807 . 1 . 1 202 202 THR CB C 13 69.792 0.00 . . . . . . . 199 THR CB . 50446 1 808 . 1 . 1 202 202 THR H H 1 8.191 0.00 . . . . . . . 199 THR H . 50446 1 809 . 1 . 1 202 202 THR N N 15 118.245 0.03 . . . . . . . 199 THR N . 50446 1 810 . 1 . 1 203 203 PRO C C 13 176.71 0.01 . . . . . . . 200 PRO C . 50446 1 811 . 1 . 1 203 203 PRO CA C 13 63.105 0.04 . . . . . . . 200 PRO CA . 50446 1 812 . 1 . 1 203 203 PRO CB C 13 32.215 0.00 . . . . . . . 200 PRO CB . 50446 1 813 . 1 . 1 204 204 VAL C C 13 176.243 0.03 . . . . . . . 201 VAL C . 50446 1 814 . 1 . 1 204 204 VAL CA C 13 62.484 0.03 . . . . . . . 201 VAL CA . 50446 1 815 . 1 . 1 204 204 VAL CB C 13 32.736 0.01 . . . . . . . 201 VAL CB . 50446 1 816 . 1 . 1 204 204 VAL H H 1 8.282 0.00 . . . . . . . 201 VAL H . 50446 1 817 . 1 . 1 204 204 VAL N N 15 121.635 0.04 . . . . . . . 201 VAL N . 50446 1 818 . 1 . 1 205 205 VAL C C 13 175.851 0.00 . . . . . . . 202 VAL C . 50446 1 819 . 1 . 1 205 205 VAL CA C 13 62.169 0.01 . . . . . . . 202 VAL CA . 50446 1 820 . 1 . 1 205 205 VAL CB C 13 32.867 0.00 . . . . . . . 202 VAL CB . 50446 1 821 . 1 . 1 205 205 VAL H H 1 8.278 0.00 . . . . . . . 202 VAL H . 50446 1 822 . 1 . 1 205 205 VAL N N 15 125.426 0.05 . . . . . . . 202 VAL N . 50446 1 823 . 1 . 1 206 206 GLN C C 13 175.787 0.01 . . . . . . . 203 GLN C . 50446 1 824 . 1 . 1 206 206 GLN CA C 13 55.589 0.01 . . . . . . . 203 GLN CA . 50446 1 825 . 1 . 1 206 206 GLN CB C 13 29.814 0.01 . . . . . . . 203 GLN CB . 50446 1 826 . 1 . 1 206 206 GLN H H 1 8.529 0.00 . . . . . . . 203 GLN H . 50446 1 827 . 1 . 1 206 206 GLN N N 15 125.357 0.06 . . . . . . . 203 GLN N . 50446 1 828 . 1 . 1 207 207 THR C C 13 174.117 0.01 . . . . . . . 204 THR C . 50446 1 829 . 1 . 1 207 207 THR CA C 13 61.896 0.01 . . . . . . . 204 THR CA . 50446 1 830 . 1 . 1 207 207 THR CB C 13 69.912 0.01 . . . . . . . 204 THR CB . 50446 1 831 . 1 . 1 207 207 THR H H 1 8.335 0.00 . . . . . . . 204 THR H . 50446 1 832 . 1 . 1 207 207 THR N N 15 117.715 0.04 . . . . . . . 204 THR N . 50446 1 833 . 1 . 1 208 208 ILE C C 13 175.22 0.01 . . . . . . . 205 ILE C . 50446 1 834 . 1 . 1 208 208 ILE CA C 13 61.183 0.02 . . . . . . . 205 ILE CA . 50446 1 835 . 1 . 1 208 208 ILE CB C 13 38.953 0.00 . . . . . . . 205 ILE CB . 50446 1 836 . 1 . 1 208 208 ILE H H 1 8.294 0.00 . . . . . . . 205 ILE H . 50446 1 837 . 1 . 1 208 208 ILE N N 15 124.215 0.08 . . . . . . . 205 ILE N . 50446 1 838 . 1 . 1 209 209 GLU C C 13 180.865 0.00 . . . . . . . 206 GLU C . 50446 1 839 . 1 . 1 209 209 GLU CA C 13 58.02 0.01 . . . . . . . 206 GLU CA . 50446 1 840 . 1 . 1 209 209 GLU CB C 13 31.273 0.00 . . . . . . . 206 GLU CB . 50446 1 841 . 1 . 1 209 209 GLU H H 1 8.035 0.00 . . . . . . . 206 GLU H . 50446 1 842 . 1 . 1 209 209 GLU N N 15 130.237 0.02 . . . . . . . 206 GLU N . 50446 1 stop_ save_