data_51509 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51509 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for engineered protein ASC3X ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-06-29 _Entry.Accession_date 2022-06-29 _Entry.Last_release_date 2022-06-29 _Entry.Original_release_date 2022-06-29 _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 1 _Entry.Generated_software_label $software_1 _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 Pedro Diaz-parga . . . . 51509 2 Andrea Gould . . . . 51509 3 Eva 'de Alba Bastarrechea' . . . . 51509 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51509 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 321 51509 '15N chemical shifts' 171 51509 '1H chemical shifts' 171 51509 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-11-07 2022-06-29 update BMRB 'update entry citation' 51509 1 . . 2022-10-31 2022-06-29 original author 'original release' 51509 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51508 'protein ASCb' 51509 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51509 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36116550 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Natural and engineered inflammasome adaptor proteins reveal optimum linker length for self-assembly ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 11 _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 102501 _Citation.Page_last 102501 _Citation.Year 2022 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Pedro Diaz-parga . . . . 51509 1 2 Andrea Gould . . . . 51509 1 3 Eva 'de Alba Bastarrechea' . . . . 51509 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51509 _Assembly.ID 1 _Assembly.Name 'engineered protein ASC3X' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 27976.80 _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 ASC3X 1 $entity_1 . . yes native no no . . . 51509 1 2 ASC 2 $entity_2 . . no native no no . . . 51509 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'No biological function. Engineered protein used to study effects of linker length' 51509 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51509 _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 ; MGSSHHHHHHSSGLVPRGSH MGRARDAILDALENLTAEEL KKFKLKLLSVPLREGYGRIP RGALLSMDALDLTDKLVSFY LETYGAELTANVLRDMGLQE MAGQLQAATHQGSGAAPAGI QAPPQSAAKPGLHQGSGAAP AGIQAPPQSAAKPGLHQGSG AAPAGIQAPPQSAAKPGLHF IDQHRAALIARVTNVEWLLD ALYGKVLTDEQYQAVRAEPT NPSKMRKLFSFTPAWNWTCK DLLLQALRESQSYLVEDLER S ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-20 contain a His-tag and a thrombin cleavage site. ASC3X starts at residue 21 (M) it id designated M1 in the NMR file. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 261 _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_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 -19 MET . 51509 1 2 -18 GLY . 51509 1 3 -17 SER . 51509 1 4 -16 SER . 51509 1 5 -15 HIS . 51509 1 6 -14 HIS . 51509 1 7 -13 HIS . 51509 1 8 -12 HIS . 51509 1 9 -11 HIS . 51509 1 10 -10 HIS . 51509 1 11 -9 SER . 51509 1 12 -8 SER . 51509 1 13 -7 GLY . 51509 1 14 -6 LEU . 51509 1 15 -5 VAL . 51509 1 16 -4 PRO . 51509 1 17 -3 ARG . 51509 1 18 -2 GLY . 51509 1 19 -1 SER . 51509 1 20 0 HIS . 51509 1 21 1 MET . 51509 1 22 2 GLY . 51509 1 23 3 ARG . 51509 1 24 4 ALA . 51509 1 25 5 ARG . 51509 1 26 6 ASP . 51509 1 27 7 ALA . 51509 1 28 8 ILE . 51509 1 29 9 LEU . 51509 1 30 10 ASP . 51509 1 31 11 ALA . 51509 1 32 12 LEU . 51509 1 33 13 GLU . 51509 1 34 14 ASN . 51509 1 35 15 LEU . 51509 1 36 16 THR . 51509 1 37 17 ALA . 51509 1 38 18 GLU . 51509 1 39 19 GLU . 51509 1 40 20 LEU . 51509 1 41 21 LYS . 51509 1 42 22 LYS . 51509 1 43 23 PHE . 51509 1 44 24 LYS . 51509 1 45 25 LEU . 51509 1 46 26 LYS . 51509 1 47 27 LEU . 51509 1 48 28 LEU . 51509 1 49 29 SER . 51509 1 50 30 VAL . 51509 1 51 31 PRO . 51509 1 52 32 LEU . 51509 1 53 33 ARG . 51509 1 54 34 GLU . 51509 1 55 35 GLY . 51509 1 56 36 TYR . 51509 1 57 37 GLY . 51509 1 58 38 ARG . 51509 1 59 39 ILE . 51509 1 60 40 PRO . 51509 1 61 41 ARG . 51509 1 62 42 GLY . 51509 1 63 43 ALA . 51509 1 64 44 LEU . 51509 1 65 45 LEU . 51509 1 66 46 SER . 51509 1 67 47 MET . 51509 1 68 48 ASP . 51509 1 69 49 ALA . 51509 1 70 50 LEU . 51509 1 71 51 ASP . 51509 1 72 52 LEU . 51509 1 73 53 THR . 51509 1 74 54 ASP . 51509 1 75 55 LYS . 51509 1 76 56 LEU . 51509 1 77 57 VAL . 51509 1 78 58 SER . 51509 1 79 59 PHE . 51509 1 80 60 TYR . 51509 1 81 61 LEU . 51509 1 82 62 GLU . 51509 1 83 63 THR . 51509 1 84 64 TYR . 51509 1 85 65 GLY . 51509 1 86 66 ALA . 51509 1 87 67 GLU . 51509 1 88 68 LEU . 51509 1 89 69 THR . 51509 1 90 70 ALA . 51509 1 91 71 ASN . 51509 1 92 72 VAL . 51509 1 93 73 LEU . 51509 1 94 74 ARG . 51509 1 95 75 ASP . 51509 1 96 76 MET . 51509 1 97 77 GLY . 51509 1 98 78 LEU . 51509 1 99 79 GLN . 51509 1 100 80 GLU . 51509 1 101 81 MET . 51509 1 102 82 ALA . 51509 1 103 83 GLY . 51509 1 104 84 GLN . 51509 1 105 85 LEU . 51509 1 106 86 GLN . 51509 1 107 87 ALA . 51509 1 108 88 ALA . 51509 1 109 89 THR . 51509 1 110 90 HIS . 51509 1 111 91 GLN . 51509 1 112 92 GLY . 51509 1 113 93 SER . 51509 1 114 94 GLY . 51509 1 115 95 ALA . 51509 1 116 96 ALA . 51509 1 117 97 PRO . 51509 1 118 98 ALA . 51509 1 119 99 GLY . 51509 1 120 100 ILE . 51509 1 121 101 GLN . 51509 1 122 102 ALA . 51509 1 123 103 PRO . 51509 1 124 104 PRO . 51509 1 125 105 GLN . 51509 1 126 106 SER . 51509 1 127 107 ALA . 51509 1 128 108 ALA . 51509 1 129 109 LYS . 51509 1 130 110 PRO . 51509 1 131 111 GLY . 51509 1 132 112 LEU . 51509 1 133 113 HIS . 51509 1 134 114 GLN . 51509 1 135 115 GLY . 51509 1 136 116 SER . 51509 1 137 117 GLY . 51509 1 138 118 ALA . 51509 1 139 119 ALA . 51509 1 140 120 PRO . 51509 1 141 121 ALA . 51509 1 142 122 GLY . 51509 1 143 123 ILE . 51509 1 144 124 GLN . 51509 1 145 125 ALA . 51509 1 146 126 PRO . 51509 1 147 127 PRO . 51509 1 148 128 GLN . 51509 1 149 129 SER . 51509 1 150 130 ALA . 51509 1 151 131 ALA . 51509 1 152 132 LYS . 51509 1 153 133 PRO . 51509 1 154 134 GLY . 51509 1 155 135 LEU . 51509 1 156 136 HIS . 51509 1 157 137 GLN . 51509 1 158 138 GLY . 51509 1 159 139 SER . 51509 1 160 140 GLY . 51509 1 161 141 ALA . 51509 1 162 142 ALA . 51509 1 163 143 PRO . 51509 1 164 144 ALA . 51509 1 165 145 GLY . 51509 1 166 146 ILE . 51509 1 167 147 GLN . 51509 1 168 148 ALA . 51509 1 169 149 PRO . 51509 1 170 150 PRO . 51509 1 171 151 GLN . 51509 1 172 152 SER . 51509 1 173 153 ALA . 51509 1 174 154 ALA . 51509 1 175 155 LYS . 51509 1 176 156 PRO . 51509 1 177 157 GLY . 51509 1 178 158 LEU . 51509 1 179 159 HIS . 51509 1 180 160 PHE . 51509 1 181 161 ILE . 51509 1 182 162 ASP . 51509 1 183 163 GLN . 51509 1 184 164 HIS . 51509 1 185 165 ARG . 51509 1 186 166 ALA . 51509 1 187 167 ALA . 51509 1 188 168 LEU . 51509 1 189 169 ILE . 51509 1 190 170 ALA . 51509 1 191 171 ARG . 51509 1 192 172 VAL . 51509 1 193 173 THR . 51509 1 194 174 ASN . 51509 1 195 175 VAL . 51509 1 196 176 GLU . 51509 1 197 177 TRP . 51509 1 198 178 LEU . 51509 1 199 179 LEU . 51509 1 200 180 ASP . 51509 1 201 181 ALA . 51509 1 202 182 LEU . 51509 1 203 183 TYR . 51509 1 204 184 GLY . 51509 1 205 185 LYS . 51509 1 206 186 VAL . 51509 1 207 187 LEU . 51509 1 208 188 THR . 51509 1 209 189 ASP . 51509 1 210 190 GLU . 51509 1 211 191 GLN . 51509 1 212 192 TYR . 51509 1 213 193 GLN . 51509 1 214 194 ALA . 51509 1 215 195 VAL . 51509 1 216 196 ARG . 51509 1 217 197 ALA . 51509 1 218 198 GLU . 51509 1 219 199 PRO . 51509 1 220 200 THR . 51509 1 221 201 ASN . 51509 1 222 202 PRO . 51509 1 223 203 SER . 51509 1 224 204 LYS . 51509 1 225 205 MET . 51509 1 226 206 ARG . 51509 1 227 207 LYS . 51509 1 228 208 LEU . 51509 1 229 209 PHE . 51509 1 230 210 SER . 51509 1 231 211 PHE . 51509 1 232 212 THR . 51509 1 233 213 PRO . 51509 1 234 214 ALA . 51509 1 235 215 TRP . 51509 1 236 216 ASN . 51509 1 237 217 TRP . 51509 1 238 218 THR . 51509 1 239 219 CYS . 51509 1 240 220 LYS . 51509 1 241 221 ASP . 51509 1 242 222 LEU . 51509 1 243 223 LEU . 51509 1 244 224 LEU . 51509 1 245 225 GLN . 51509 1 246 226 ALA . 51509 1 247 227 LEU . 51509 1 248 228 ARG . 51509 1 249 229 GLU . 51509 1 250 230 SER . 51509 1 251 231 GLN . 51509 1 252 232 SER . 51509 1 253 233 TYR . 51509 1 254 234 LEU . 51509 1 255 235 VAL . 51509 1 256 236 GLU . 51509 1 257 237 ASP . 51509 1 258 238 LEU . 51509 1 259 239 GLU . 51509 1 260 240 ARG . 51509 1 261 241 SER . 51509 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51509 1 . GLY 2 2 51509 1 . SER 3 3 51509 1 . SER 4 4 51509 1 . HIS 5 5 51509 1 . HIS 6 6 51509 1 . HIS 7 7 51509 1 . HIS 8 8 51509 1 . HIS 9 9 51509 1 . HIS 10 10 51509 1 . SER 11 11 51509 1 . SER 12 12 51509 1 . GLY 13 13 51509 1 . LEU 14 14 51509 1 . VAL 15 15 51509 1 . PRO 16 16 51509 1 . ARG 17 17 51509 1 . GLY 18 18 51509 1 . SER 19 19 51509 1 . HIS 20 20 51509 1 . MET 21 21 51509 1 . GLY 22 22 51509 1 . ARG 23 23 51509 1 . ALA 24 24 51509 1 . ARG 25 25 51509 1 . ASP 26 26 51509 1 . ALA 27 27 51509 1 . ILE 28 28 51509 1 . LEU 29 29 51509 1 . ASP 30 30 51509 1 . ALA 31 31 51509 1 . LEU 32 32 51509 1 . GLU 33 33 51509 1 . ASN 34 34 51509 1 . LEU 35 35 51509 1 . THR 36 36 51509 1 . ALA 37 37 51509 1 . GLU 38 38 51509 1 . GLU 39 39 51509 1 . LEU 40 40 51509 1 . LYS 41 41 51509 1 . LYS 42 42 51509 1 . PHE 43 43 51509 1 . LYS 44 44 51509 1 . LEU 45 45 51509 1 . LYS 46 46 51509 1 . LEU 47 47 51509 1 . LEU 48 48 51509 1 . SER 49 49 51509 1 . VAL 50 50 51509 1 . PRO 51 51 51509 1 . LEU 52 52 51509 1 . ARG 53 53 51509 1 . GLU 54 54 51509 1 . GLY 55 55 51509 1 . TYR 56 56 51509 1 . GLY 57 57 51509 1 . ARG 58 58 51509 1 . ILE 59 59 51509 1 . PRO 60 60 51509 1 . ARG 61 61 51509 1 . GLY 62 62 51509 1 . ALA 63 63 51509 1 . LEU 64 64 51509 1 . LEU 65 65 51509 1 . SER 66 66 51509 1 . MET 67 67 51509 1 . ASP 68 68 51509 1 . ALA 69 69 51509 1 . LEU 70 70 51509 1 . ASP 71 71 51509 1 . LEU 72 72 51509 1 . THR 73 73 51509 1 . ASP 74 74 51509 1 . LYS 75 75 51509 1 . LEU 76 76 51509 1 . VAL 77 77 51509 1 . SER 78 78 51509 1 . PHE 79 79 51509 1 . TYR 80 80 51509 1 . LEU 81 81 51509 1 . GLU 82 82 51509 1 . THR 83 83 51509 1 . TYR 84 84 51509 1 . GLY 85 85 51509 1 . ALA 86 86 51509 1 . GLU 87 87 51509 1 . LEU 88 88 51509 1 . THR 89 89 51509 1 . ALA 90 90 51509 1 . ASN 91 91 51509 1 . VAL 92 92 51509 1 . LEU 93 93 51509 1 . ARG 94 94 51509 1 . ASP 95 95 51509 1 . MET 96 96 51509 1 . GLY 97 97 51509 1 . LEU 98 98 51509 1 . GLN 99 99 51509 1 . GLU 100 100 51509 1 . MET 101 101 51509 1 . ALA 102 102 51509 1 . GLY 103 103 51509 1 . GLN 104 104 51509 1 . LEU 105 105 51509 1 . GLN 106 106 51509 1 . ALA 107 107 51509 1 . ALA 108 108 51509 1 . THR 109 109 51509 1 . HIS 110 110 51509 1 . GLN 111 111 51509 1 . GLY 112 112 51509 1 . SER 113 113 51509 1 . GLY 114 114 51509 1 . ALA 115 115 51509 1 . ALA 116 116 51509 1 . PRO 117 117 51509 1 . ALA 118 118 51509 1 . GLY 119 119 51509 1 . ILE 120 120 51509 1 . GLN 121 121 51509 1 . ALA 122 122 51509 1 . PRO 123 123 51509 1 . PRO 124 124 51509 1 . GLN 125 125 51509 1 . SER 126 126 51509 1 . ALA 127 127 51509 1 . ALA 128 128 51509 1 . LYS 129 129 51509 1 . PRO 130 130 51509 1 . GLY 131 131 51509 1 . LEU 132 132 51509 1 . HIS 133 133 51509 1 . GLN 134 134 51509 1 . GLY 135 135 51509 1 . SER 136 136 51509 1 . GLY 137 137 51509 1 . ALA 138 138 51509 1 . ALA 139 139 51509 1 . PRO 140 140 51509 1 . ALA 141 141 51509 1 . GLY 142 142 51509 1 . ILE 143 143 51509 1 . GLN 144 144 51509 1 . ALA 145 145 51509 1 . PRO 146 146 51509 1 . PRO 147 147 51509 1 . GLN 148 148 51509 1 . SER 149 149 51509 1 . ALA 150 150 51509 1 . ALA 151 151 51509 1 . LYS 152 152 51509 1 . PRO 153 153 51509 1 . GLY 154 154 51509 1 . LEU 155 155 51509 1 . HIS 156 156 51509 1 . GLN 157 157 51509 1 . GLY 158 158 51509 1 . SER 159 159 51509 1 . GLY 160 160 51509 1 . ALA 161 161 51509 1 . ALA 162 162 51509 1 . PRO 163 163 51509 1 . ALA 164 164 51509 1 . GLY 165 165 51509 1 . ILE 166 166 51509 1 . GLN 167 167 51509 1 . ALA 168 168 51509 1 . PRO 169 169 51509 1 . PRO 170 170 51509 1 . GLN 171 171 51509 1 . SER 172 172 51509 1 . ALA 173 173 51509 1 . ALA 174 174 51509 1 . LYS 175 175 51509 1 . PRO 176 176 51509 1 . GLY 177 177 51509 1 . LEU 178 178 51509 1 . HIS 179 179 51509 1 . PHE 180 180 51509 1 . ILE 181 181 51509 1 . ASP 182 182 51509 1 . GLN 183 183 51509 1 . HIS 184 184 51509 1 . ARG 185 185 51509 1 . ALA 186 186 51509 1 . ALA 187 187 51509 1 . LEU 188 188 51509 1 . ILE 189 189 51509 1 . ALA 190 190 51509 1 . ARG 191 191 51509 1 . VAL 192 192 51509 1 . THR 193 193 51509 1 . ASN 194 194 51509 1 . VAL 195 195 51509 1 . GLU 196 196 51509 1 . TRP 197 197 51509 1 . LEU 198 198 51509 1 . LEU 199 199 51509 1 . ASP 200 200 51509 1 . ALA 201 201 51509 1 . LEU 202 202 51509 1 . TYR 203 203 51509 1 . GLY 204 204 51509 1 . LYS 205 205 51509 1 . VAL 206 206 51509 1 . LEU 207 207 51509 1 . THR 208 208 51509 1 . ASP 209 209 51509 1 . GLU 210 210 51509 1 . GLN 211 211 51509 1 . TYR 212 212 51509 1 . GLN 213 213 51509 1 . ALA 214 214 51509 1 . VAL 215 215 51509 1 . ARG 216 216 51509 1 . ALA 217 217 51509 1 . GLU 218 218 51509 1 . PRO 219 219 51509 1 . THR 220 220 51509 1 . ASN 221 221 51509 1 . PRO 222 222 51509 1 . SER 223 223 51509 1 . LYS 224 224 51509 1 . MET 225 225 51509 1 . ARG 226 226 51509 1 . LYS 227 227 51509 1 . LEU 228 228 51509 1 . PHE 229 229 51509 1 . SER 230 230 51509 1 . PHE 231 231 51509 1 . THR 232 232 51509 1 . PRO 233 233 51509 1 . ALA 234 234 51509 1 . TRP 235 235 51509 1 . ASN 236 236 51509 1 . TRP 237 237 51509 1 . THR 238 238 51509 1 . CYS 239 239 51509 1 . LYS 240 240 51509 1 . ASP 241 241 51509 1 . LEU 242 242 51509 1 . LEU 243 243 51509 1 . LEU 244 244 51509 1 . GLN 245 245 51509 1 . ALA 246 246 51509 1 . LEU 247 247 51509 1 . ARG 248 248 51509 1 . GLU 249 249 51509 1 . SER 250 250 51509 1 . GLN 251 251 51509 1 . SER 252 252 51509 1 . TYR 253 253 51509 1 . LEU 254 254 51509 1 . VAL 255 255 51509 1 . GLU 256 256 51509 1 . ASP 257 257 51509 1 . LEU 258 258 51509 1 . GLU 259 259 51509 1 . ARG 260 260 51509 1 . SER 261 261 51509 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51509 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _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 ; MGSSHHHHHHSSGLVPRGSH MGRARDAILDALENLTAEEL KKFKLKLLSVPLREGYGRIP RGALLSMDALDLTDKLVSFY LETYGAELTANVLRDMGLQE MAGQLQAATHQGSGAAPAGI QAPPQSAAKPGLHFIDQHRA ALIARVTNVEWLLDALYGKV LTDEQYQAVRAEPTNPSKMR KLFSFTPAWNWTCKDLLLQA LRESQSYLVEDLERS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-20 contain a His-tag and a thrombin cleavage site. ASC starts at residue 21 (M) it id designated M1 in the NMR file. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 215 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51509 2 2 . GLY . 51509 2 3 . SER . 51509 2 4 . SER . 51509 2 5 . HIS . 51509 2 6 . HIS . 51509 2 7 . HIS . 51509 2 8 . HIS . 51509 2 9 . HIS . 51509 2 10 . HIS . 51509 2 11 . SER . 51509 2 12 . SER . 51509 2 13 . GLY . 51509 2 14 . LEU . 51509 2 15 . VAL . 51509 2 16 . PRO . 51509 2 17 . ARG . 51509 2 18 . GLY . 51509 2 19 . SER . 51509 2 20 . HIS . 51509 2 21 . MET . 51509 2 22 . GLY . 51509 2 23 . ARG . 51509 2 24 . ALA . 51509 2 25 . ARG . 51509 2 26 . ASP . 51509 2 27 . ALA . 51509 2 28 . ILE . 51509 2 29 . LEU . 51509 2 30 . ASP . 51509 2 31 . ALA . 51509 2 32 . LEU . 51509 2 33 . GLU . 51509 2 34 . ASN . 51509 2 35 . LEU . 51509 2 36 . THR . 51509 2 37 . ALA . 51509 2 38 . GLU . 51509 2 39 . GLU . 51509 2 40 . LEU . 51509 2 41 . LYS . 51509 2 42 . LYS . 51509 2 43 . PHE . 51509 2 44 . LYS . 51509 2 45 . LEU . 51509 2 46 . LYS . 51509 2 47 . LEU . 51509 2 48 . LEU . 51509 2 49 . SER . 51509 2 50 . VAL . 51509 2 51 . PRO . 51509 2 52 . LEU . 51509 2 53 . ARG . 51509 2 54 . GLU . 51509 2 55 . GLY . 51509 2 56 . TYR . 51509 2 57 . GLY . 51509 2 58 . ARG . 51509 2 59 . ILE . 51509 2 60 . PRO . 51509 2 61 . ARG . 51509 2 62 . GLY . 51509 2 63 . ALA . 51509 2 64 . LEU . 51509 2 65 . LEU . 51509 2 66 . SER . 51509 2 67 . MET . 51509 2 68 . ASP . 51509 2 69 . ALA . 51509 2 70 . LEU . 51509 2 71 . ASP . 51509 2 72 . LEU . 51509 2 73 . THR . 51509 2 74 . ASP . 51509 2 75 . LYS . 51509 2 76 . LEU . 51509 2 77 . VAL . 51509 2 78 . SER . 51509 2 79 . PHE . 51509 2 80 . TYR . 51509 2 81 . LEU . 51509 2 82 . GLU . 51509 2 83 . THR . 51509 2 84 . TYR . 51509 2 85 . GLY . 51509 2 86 . ALA . 51509 2 87 . GLU . 51509 2 88 . LEU . 51509 2 89 . THR . 51509 2 90 . ALA . 51509 2 91 . ASN . 51509 2 92 . VAL . 51509 2 93 . LEU . 51509 2 94 . ARG . 51509 2 95 . ASP . 51509 2 96 . MET . 51509 2 97 . GLY . 51509 2 98 . LEU . 51509 2 99 . GLN . 51509 2 100 . GLU . 51509 2 101 . MET . 51509 2 102 . ALA . 51509 2 103 . GLY . 51509 2 104 . GLN . 51509 2 105 . LEU . 51509 2 106 . GLN . 51509 2 107 . ALA . 51509 2 108 . ALA . 51509 2 109 . THR . 51509 2 110 . HIS . 51509 2 111 . GLN . 51509 2 112 . GLY . 51509 2 113 . SER . 51509 2 114 . GLY . 51509 2 115 . ALA . 51509 2 116 . ALA . 51509 2 117 . PRO . 51509 2 118 . ALA . 51509 2 119 . GLY . 51509 2 120 . ILE . 51509 2 121 . GLN . 51509 2 122 . ALA . 51509 2 123 . PRO . 51509 2 124 . PRO . 51509 2 125 . GLN . 51509 2 126 . SER . 51509 2 127 . ALA . 51509 2 128 . ALA . 51509 2 129 . LYS . 51509 2 130 . PRO . 51509 2 131 . GLY . 51509 2 132 . LEU . 51509 2 133 . HIS . 51509 2 134 . PHE . 51509 2 135 . ILE . 51509 2 136 . ASP . 51509 2 137 . GLN . 51509 2 138 . HIS . 51509 2 139 . ARG . 51509 2 140 . ALA . 51509 2 141 . ALA . 51509 2 142 . LEU . 51509 2 143 . ILE . 51509 2 144 . ALA . 51509 2 145 . ARG . 51509 2 146 . VAL . 51509 2 147 . THR . 51509 2 148 . ASN . 51509 2 149 . VAL . 51509 2 150 . GLU . 51509 2 151 . TRP . 51509 2 152 . LEU . 51509 2 153 . LEU . 51509 2 154 . ASP . 51509 2 155 . ALA . 51509 2 156 . LEU . 51509 2 157 . TYR . 51509 2 158 . GLY . 51509 2 159 . LYS . 51509 2 160 . VAL . 51509 2 161 . LEU . 51509 2 162 . THR . 51509 2 163 . ASP . 51509 2 164 . GLU . 51509 2 165 . GLN . 51509 2 166 . TYR . 51509 2 167 . GLN . 51509 2 168 . ALA . 51509 2 169 . VAL . 51509 2 170 . ARG . 51509 2 171 . ALA . 51509 2 172 . GLU . 51509 2 173 . PRO . 51509 2 174 . THR . 51509 2 175 . ASN . 51509 2 176 . PRO . 51509 2 177 . SER . 51509 2 178 . LYS . 51509 2 179 . MET . 51509 2 180 . ARG . 51509 2 181 . LYS . 51509 2 182 . LEU . 51509 2 183 . PHE . 51509 2 184 . SER . 51509 2 185 . PHE . 51509 2 186 . THR . 51509 2 187 . PRO . 51509 2 188 . ALA . 51509 2 189 . TRP . 51509 2 190 . ASN . 51509 2 191 . TRP . 51509 2 192 . THR . 51509 2 193 . CYS . 51509 2 194 . LYS . 51509 2 195 . ASP . 51509 2 196 . LEU . 51509 2 197 . LEU . 51509 2 198 . LEU . 51509 2 199 . GLN . 51509 2 200 . ALA . 51509 2 201 . LEU . 51509 2 202 . ARG . 51509 2 203 . GLU . 51509 2 204 . SER . 51509 2 205 . GLN . 51509 2 206 . SER . 51509 2 207 . TYR . 51509 2 208 . LEU . 51509 2 209 . VAL . 51509 2 210 . GLU . 51509 2 211 . ASP . 51509 2 212 . LEU . 51509 2 213 . GLU . 51509 2 214 . ARG . 51509 2 215 . SER . 51509 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 51509 2 . GLY 2 2 51509 2 . SER 3 3 51509 2 . SER 4 4 51509 2 . HIS 5 5 51509 2 . HIS 6 6 51509 2 . HIS 7 7 51509 2 . HIS 8 8 51509 2 . HIS 9 9 51509 2 . HIS 10 10 51509 2 . SER 11 11 51509 2 . SER 12 12 51509 2 . GLY 13 13 51509 2 . LEU 14 14 51509 2 . VAL 15 15 51509 2 . PRO 16 16 51509 2 . ARG 17 17 51509 2 . GLY 18 18 51509 2 . SER 19 19 51509 2 . HIS 20 20 51509 2 . MET 21 21 51509 2 . GLY 22 22 51509 2 . ARG 23 23 51509 2 . ALA 24 24 51509 2 . ARG 25 25 51509 2 . ASP 26 26 51509 2 . ALA 27 27 51509 2 . ILE 28 28 51509 2 . LEU 29 29 51509 2 . ASP 30 30 51509 2 . ALA 31 31 51509 2 . LEU 32 32 51509 2 . GLU 33 33 51509 2 . ASN 34 34 51509 2 . LEU 35 35 51509 2 . THR 36 36 51509 2 . ALA 37 37 51509 2 . GLU 38 38 51509 2 . GLU 39 39 51509 2 . LEU 40 40 51509 2 . LYS 41 41 51509 2 . LYS 42 42 51509 2 . PHE 43 43 51509 2 . LYS 44 44 51509 2 . LEU 45 45 51509 2 . LYS 46 46 51509 2 . LEU 47 47 51509 2 . LEU 48 48 51509 2 . SER 49 49 51509 2 . VAL 50 50 51509 2 . PRO 51 51 51509 2 . LEU 52 52 51509 2 . ARG 53 53 51509 2 . GLU 54 54 51509 2 . GLY 55 55 51509 2 . TYR 56 56 51509 2 . GLY 57 57 51509 2 . ARG 58 58 51509 2 . ILE 59 59 51509 2 . PRO 60 60 51509 2 . ARG 61 61 51509 2 . GLY 62 62 51509 2 . ALA 63 63 51509 2 . LEU 64 64 51509 2 . LEU 65 65 51509 2 . SER 66 66 51509 2 . MET 67 67 51509 2 . ASP 68 68 51509 2 . ALA 69 69 51509 2 . LEU 70 70 51509 2 . ASP 71 71 51509 2 . LEU 72 72 51509 2 . THR 73 73 51509 2 . ASP 74 74 51509 2 . LYS 75 75 51509 2 . LEU 76 76 51509 2 . VAL 77 77 51509 2 . SER 78 78 51509 2 . PHE 79 79 51509 2 . TYR 80 80 51509 2 . LEU 81 81 51509 2 . GLU 82 82 51509 2 . THR 83 83 51509 2 . TYR 84 84 51509 2 . GLY 85 85 51509 2 . ALA 86 86 51509 2 . GLU 87 87 51509 2 . LEU 88 88 51509 2 . THR 89 89 51509 2 . ALA 90 90 51509 2 . ASN 91 91 51509 2 . VAL 92 92 51509 2 . LEU 93 93 51509 2 . ARG 94 94 51509 2 . ASP 95 95 51509 2 . MET 96 96 51509 2 . GLY 97 97 51509 2 . LEU 98 98 51509 2 . GLN 99 99 51509 2 . GLU 100 100 51509 2 . MET 101 101 51509 2 . ALA 102 102 51509 2 . GLY 103 103 51509 2 . GLN 104 104 51509 2 . LEU 105 105 51509 2 . GLN 106 106 51509 2 . ALA 107 107 51509 2 . ALA 108 108 51509 2 . THR 109 109 51509 2 . HIS 110 110 51509 2 . GLN 111 111 51509 2 . GLY 112 112 51509 2 . SER 113 113 51509 2 . GLY 114 114 51509 2 . ALA 115 115 51509 2 . ALA 116 116 51509 2 . PRO 117 117 51509 2 . ALA 118 118 51509 2 . GLY 119 119 51509 2 . ILE 120 120 51509 2 . GLN 121 121 51509 2 . ALA 122 122 51509 2 . PRO 123 123 51509 2 . PRO 124 124 51509 2 . GLN 125 125 51509 2 . SER 126 126 51509 2 . ALA 127 127 51509 2 . ALA 128 128 51509 2 . LYS 129 129 51509 2 . PRO 130 130 51509 2 . GLY 131 131 51509 2 . LEU 132 132 51509 2 . HIS 133 133 51509 2 . PHE 134 134 51509 2 . ILE 135 135 51509 2 . ASP 136 136 51509 2 . GLN 137 137 51509 2 . HIS 138 138 51509 2 . ARG 139 139 51509 2 . ALA 140 140 51509 2 . ALA 141 141 51509 2 . LEU 142 142 51509 2 . ILE 143 143 51509 2 . ALA 144 144 51509 2 . ARG 145 145 51509 2 . VAL 146 146 51509 2 . THR 147 147 51509 2 . ASN 148 148 51509 2 . VAL 149 149 51509 2 . GLU 150 150 51509 2 . TRP 151 151 51509 2 . LEU 152 152 51509 2 . LEU 153 153 51509 2 . ASP 154 154 51509 2 . ALA 155 155 51509 2 . LEU 156 156 51509 2 . TYR 157 157 51509 2 . GLY 158 158 51509 2 . LYS 159 159 51509 2 . VAL 160 160 51509 2 . LEU 161 161 51509 2 . THR 162 162 51509 2 . ASP 163 163 51509 2 . GLU 164 164 51509 2 . GLN 165 165 51509 2 . TYR 166 166 51509 2 . GLN 167 167 51509 2 . ALA 168 168 51509 2 . VAL 169 169 51509 2 . ARG 170 170 51509 2 . ALA 171 171 51509 2 . GLU 172 172 51509 2 . PRO 173 173 51509 2 . THR 174 174 51509 2 . ASN 175 175 51509 2 . PRO 176 176 51509 2 . SER 177 177 51509 2 . LYS 178 178 51509 2 . MET 179 179 51509 2 . ARG 180 180 51509 2 . LYS 181 181 51509 2 . LEU 182 182 51509 2 . PHE 183 183 51509 2 . SER 184 184 51509 2 . PHE 185 185 51509 2 . THR 186 186 51509 2 . PRO 187 187 51509 2 . ALA 188 188 51509 2 . TRP 189 189 51509 2 . ASN 190 190 51509 2 . TRP 191 191 51509 2 . THR 192 192 51509 2 . CYS 193 193 51509 2 . LYS 194 194 51509 2 . ASP 195 195 51509 2 . LEU 196 196 51509 2 . LEU 197 197 51509 2 . LEU 198 198 51509 2 . GLN 199 199 51509 2 . ALA 200 200 51509 2 . LEU 201 201 51509 2 . ARG 202 202 51509 2 . GLU 203 203 51509 2 . SER 204 204 51509 2 . GLN 205 205 51509 2 . SER 206 206 51509 2 . TYR 207 207 51509 2 . LEU 208 208 51509 2 . VAL 209 209 51509 2 . GLU 210 210 51509 2 . ASP 211 211 51509 2 . LEU 212 212 51509 2 . GLU 213 213 51509 2 . ARG 214 214 51509 2 . SER 215 215 51509 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51509 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51509 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 51509 _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 . . PET-15b . . . 51509 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51509 _Sample.ID 1 _Sample.Name 'ASC3X Sample' _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 ASC3X '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.2 . . mM . . . . 51509 1 2 glycine 'natural abundance' . . . . . . 20 . . mM . . . . 51509 1 3 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 51509 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 51509 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'sample conditions 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 . M 51509 1 pH 3.8 . pH 51509 1 pressure 1 . atm 51509 1 temperature 298 . K 51509 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51509 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51509 1 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 51509 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 MHz' _NMR_spectrometer.Details '600 MHz NMR Avance III with a HCND Crypprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51509 _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 yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51509 1 2 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51509 1 3 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51509 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 51509 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'ASC3X 15N 13C 1H' _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 TSP 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 51509 1 H 1 TSP 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51509 1 N 15 TSP nitrogen . . . . ppm 0 external direct 1 . . . . . 51509 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 51509 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'ASC3X Chemical Shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51509 1 2 '3D CBCA(CO)NH' . . . 51509 1 3 '3D HNCACB' . . . 51509 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 . . 51509 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 21 21 MET H H 1 8.347 . . . . . . . . 1 MET H . 51509 1 2 . 1 . 1 21 21 MET CA C 13 55.611 . . . . . . . . 1 MET CA . 51509 1 3 . 1 . 1 21 21 MET CB C 13 33.032 . . . . . . . . 1 MET CB . 51509 1 4 . 1 . 1 21 21 MET N N 15 120.962 . . . . . . . . 1 MET N . 51509 1 5 . 1 . 1 22 22 GLY H H 1 8.609 . . . . . . . . 2 GLY H . 51509 1 6 . 1 . 1 22 22 GLY CA C 13 45.532 . . . . . . . . 2 GLY CA . 51509 1 7 . 1 . 1 22 22 GLY N N 15 110.982 . . . . . . . . 2 GLY N . 51509 1 8 . 1 . 1 23 23 ARG H H 1 8.29 . . . . . . . . 3 ARG H . 51509 1 9 . 1 . 1 23 23 ARG CA C 13 57.309 . . . . . . . . 3 ARG CA . 51509 1 10 . 1 . 1 23 23 ARG CB C 13 30.771 . . . . . . . . 3 ARG CB . 51509 1 11 . 1 . 1 23 23 ARG N N 15 120.226 . . . . . . . . 3 ARG N . 51509 1 12 . 1 . 1 24 24 ALA H H 1 8.632 . . . . . . . . 4 ALA H . 51509 1 13 . 1 . 1 24 24 ALA CA C 13 55.461 . . . . . . . . 4 ALA CA . 51509 1 14 . 1 . 1 24 24 ALA CB C 13 18.398 . . . . . . . . 4 ALA CB . 51509 1 15 . 1 . 1 24 24 ALA N N 15 123.951 . . . . . . . . 4 ALA N . 51509 1 16 . 1 . 1 25 25 ARG H H 1 8.531 . . . . . . . . 5 ARG H . 51509 1 17 . 1 . 1 25 25 ARG CA C 13 60.138 . . . . . . . . 5 ARG CA . 51509 1 18 . 1 . 1 25 25 ARG CB C 13 29.713 . . . . . . . . 5 ARG CB . 51509 1 19 . 1 . 1 25 25 ARG N N 15 117.246 . . . . . . . . 5 ARG N . 51509 1 20 . 1 . 1 26 26 ASP H H 1 7.713 . . . . . . . . 6 ASP H . 51509 1 21 . 1 . 1 26 26 ASP CA C 13 56.837 . . . . . . . . 6 ASP CA . 51509 1 22 . 1 . 1 26 26 ASP CB C 13 39.644 . . . . . . . . 6 ASP CB . 51509 1 23 . 1 . 1 26 26 ASP N N 15 117.294 . . . . . . . . 6 ASP N . 51509 1 24 . 1 . 1 27 27 ALA H H 1 7.695 . . . . . . . . 7 ALA H . 51509 1 25 . 1 . 1 27 27 ALA CA C 13 54.987 . . . . . . . . 7 ALA CA . 51509 1 26 . 1 . 1 27 27 ALA CB C 13 18.751 . . . . . . . . 7 ALA CB . 51509 1 27 . 1 . 1 27 27 ALA N N 15 122.635 . . . . . . . . 7 ALA N . 51509 1 28 . 1 . 1 28 28 ILE H H 1 8.125 . . . . . . . . 8 ILE H . 51509 1 29 . 1 . 1 28 28 ILE CA C 13 66.243 . . . . . . . . 8 ILE CA . 51509 1 30 . 1 . 1 28 28 ILE CB C 13 38.811 . . . . . . . . 8 ILE CB . 51509 1 31 . 1 . 1 28 28 ILE N N 15 120.631 . . . . . . . . 8 ILE N . 51509 1 32 . 1 . 1 29 29 LEU H H 1 7.945 . . . . . . . . 9 LEU H . 51509 1 33 . 1 . 1 29 29 LEU CA C 13 57.758 . . . . . . . . 9 LEU CA . 51509 1 34 . 1 . 1 29 29 LEU CB C 13 41.657 . . . . . . . . 9 LEU CB . 51509 1 35 . 1 . 1 29 29 LEU N N 15 119.737 . . . . . . . . 9 LEU N . 51509 1 36 . 1 . 1 30 30 ASP H H 1 7.991 . . . . . . . . 10 ASP H . 51509 1 37 . 1 . 1 30 30 ASP CA C 13 56.275 . . . . . . . . 10 ASP CA . 51509 1 38 . 1 . 1 30 30 ASP CB C 13 39.248 . . . . . . . . 10 ASP CB . 51509 1 39 . 1 . 1 30 30 ASP N N 15 115.688 . . . . . . . . 10 ASP N . 51509 1 40 . 1 . 1 31 31 ALA H H 1 7.387 . . . . . . . . 11 ALA H . 51509 1 41 . 1 . 1 31 31 ALA CA C 13 54.795 . . . . . . . . 11 ALA CA . 51509 1 42 . 1 . 1 31 31 ALA CB C 13 18.131 . . . . . . . . 11 ALA CB . 51509 1 43 . 1 . 1 31 31 ALA N N 15 120.081 . . . . . . . . 11 ALA N . 51509 1 44 . 1 . 1 32 32 LEU H H 1 8.266 . . . . . . . . 12 LEU H . 51509 1 45 . 1 . 1 32 32 LEU CA C 13 57.695 . . . . . . . . 12 LEU CA . 51509 1 46 . 1 . 1 32 32 LEU CB C 13 41.28 . . . . . . . . 12 LEU CB . 51509 1 47 . 1 . 1 32 32 LEU N N 15 114.735 . . . . . . . . 12 LEU N . 51509 1 48 . 1 . 1 33 33 GLU H H 1 8.802 . . . . . . . . 13 GLU H . 51509 1 49 . 1 . 1 33 33 GLU CA C 13 57.279 . . . . . . . . 13 GLU CA . 51509 1 50 . 1 . 1 33 33 GLU CB C 13 28.1 . . . . . . . . 13 GLU CB . 51509 1 51 . 1 . 1 33 33 GLU N N 15 116.465 . . . . . . . . 13 GLU N . 51509 1 52 . 1 . 1 34 34 ASN H H 1 7.312 . . . . . . . . 14 ASN H . 51509 1 53 . 1 . 1 34 34 ASN CA C 13 53.501 . . . . . . . . 14 ASN CA . 51509 1 54 . 1 . 1 34 34 ASN CB C 13 39.864 . . . . . . . . 14 ASN CB . 51509 1 55 . 1 . 1 34 34 ASN N N 15 116.13 . . . . . . . . 14 ASN N . 51509 1 56 . 1 . 1 35 35 LEU H H 1 6.912 . . . . . . . . 15 LEU H . 51509 1 57 . 1 . 1 35 35 LEU CA C 13 54.453 . . . . . . . . 15 LEU CA . 51509 1 58 . 1 . 1 35 35 LEU CB C 13 41.265 . . . . . . . . 15 LEU CB . 51509 1 59 . 1 . 1 35 35 LEU N N 15 119.411 . . . . . . . . 15 LEU N . 51509 1 60 . 1 . 1 36 36 THR H H 1 8.223 . . . . . . . . 16 THR H . 51509 1 61 . 1 . 1 36 36 THR CA C 13 60.96 . . . . . . . . 16 THR CA . 51509 1 62 . 1 . 1 36 36 THR CB C 13 70.61 . . . . . . . . 16 THR CB . 51509 1 63 . 1 . 1 36 36 THR N N 15 113.064 . . . . . . . . 16 THR N . 51509 1 64 . 1 . 1 37 37 ALA H H 1 8.929 . . . . . . . . 17 ALA H . 51509 1 65 . 1 . 1 37 37 ALA CA C 13 55.836 . . . . . . . . 17 ALA CA . 51509 1 66 . 1 . 1 37 37 ALA CB C 13 17.858 . . . . . . . . 17 ALA CB . 51509 1 67 . 1 . 1 37 37 ALA N N 15 123.426 . . . . . . . . 17 ALA N . 51509 1 68 . 1 . 1 38 38 GLU H H 1 8.587 . . . . . . . . 18 GLU H . 51509 1 69 . 1 . 1 38 38 GLU CA C 13 59.13 . . . . . . . . 18 GLU CA . 51509 1 70 . 1 . 1 38 38 GLU CB C 13 29.032 . . . . . . . . 18 GLU CB . 51509 1 71 . 1 . 1 38 38 GLU N N 15 117.576 . . . . . . . . 18 GLU N . 51509 1 72 . 1 . 1 39 39 GLU H H 1 7.68 . . . . . . . . 19 GLU H . 51509 1 73 . 1 . 1 39 39 GLU CA C 13 58.441 . . . . . . . . 19 GLU CA . 51509 1 74 . 1 . 1 39 39 GLU CB C 13 29.931 . . . . . . . . 19 GLU CB . 51509 1 75 . 1 . 1 39 39 GLU N N 15 119.474 . . . . . . . . 19 GLU N . 51509 1 76 . 1 . 1 40 40 LEU H H 1 9.055 . . . . . . . . 20 LEU H . 51509 1 77 . 1 . 1 40 40 LEU CA C 13 57.908 . . . . . . . . 20 LEU CA . 51509 1 78 . 1 . 1 40 40 LEU CB C 13 40.63 . . . . . . . . 20 LEU CB . 51509 1 79 . 1 . 1 40 40 LEU N N 15 121.935 . . . . . . . . 20 LEU N . 51509 1 80 . 1 . 1 41 41 LYS H H 1 7.528 . . . . . . . . 21 LYS H . 51509 1 81 . 1 . 1 41 41 LYS CA C 13 60.168 . . . . . . . . 21 LYS CA . 51509 1 82 . 1 . 1 41 41 LYS CB C 13 32.231 . . . . . . . . 21 LYS CB . 51509 1 83 . 1 . 1 41 41 LYS N N 15 118.623 . . . . . . . . 21 LYS N . 51509 1 84 . 1 . 1 42 42 LYS H H 1 7.602 . . . . . . . . 22 LYS H . 51509 1 85 . 1 . 1 42 42 LYS CA C 13 59.792 . . . . . . . . 22 LYS CA . 51509 1 86 . 1 . 1 42 42 LYS CB C 13 32.638 . . . . . . . . 22 LYS CB . 51509 1 87 . 1 . 1 42 42 LYS N N 15 118.617 . . . . . . . . 22 LYS N . 51509 1 88 . 1 . 1 43 43 PHE H H 1 8.796 . . . . . . . . 23 PHE H . 51509 1 89 . 1 . 1 43 43 PHE CA C 13 61.461 . . . . . . . . 23 PHE CA . 51509 1 90 . 1 . 1 43 43 PHE CB C 13 39.533 . . . . . . . . 23 PHE CB . 51509 1 91 . 1 . 1 43 43 PHE N N 15 122.143 . . . . . . . . 23 PHE N . 51509 1 92 . 1 . 1 44 44 LYS H H 1 8.081 . . . . . . . . 24 LYS H . 51509 1 93 . 1 . 1 44 44 LYS CA C 13 60.555 . . . . . . . . 24 LYS CA . 51509 1 94 . 1 . 1 44 44 LYS CB C 13 33.355 . . . . . . . . 24 LYS CB . 51509 1 95 . 1 . 1 44 44 LYS N N 15 117.308 . . . . . . . . 24 LYS N . 51509 1 96 . 1 . 1 45 45 LEU H H 1 7.715 . . . . . . . . 25 LEU H . 51509 1 97 . 1 . 1 45 45 LEU CA C 13 57.813 . . . . . . . . 25 LEU CA . 51509 1 98 . 1 . 1 45 45 LEU CB C 13 41.314 . . . . . . . . 25 LEU CB . 51509 1 99 . 1 . 1 45 45 LEU N N 15 115.859 . . . . . . . . 25 LEU N . 51509 1 100 . 1 . 1 46 46 LYS H H 1 8.125 . . . . . . . . 26 LYS H . 51509 1 101 . 1 . 1 46 46 LYS CA C 13 57.915 . . . . . . . . 26 LYS CA . 51509 1 102 . 1 . 1 46 46 LYS CB C 13 31.981 . . . . . . . . 26 LYS CB . 51509 1 103 . 1 . 1 46 46 LYS N N 15 120.631 . . . . . . . . 26 LYS N . 51509 1 104 . 1 . 1 47 47 LEU H H 1 7.913 . . . . . . . . 27 LEU H . 51509 1 105 . 1 . 1 47 47 LEU CA C 13 57.279 . . . . . . . . 27 LEU CA . 51509 1 106 . 1 . 1 47 47 LEU CB C 13 41.233 . . . . . . . . 27 LEU CB . 51509 1 107 . 1 . 1 47 47 LEU N N 15 120.799 . . . . . . . . 27 LEU N . 51509 1 108 . 1 . 1 48 48 LEU H H 1 7.312 . . . . . . . . 28 LEU H . 51509 1 109 . 1 . 1 48 48 LEU CA C 13 56.09 . . . . . . . . 28 LEU CA . 51509 1 110 . 1 . 1 48 48 LEU CB C 13 41.748 . . . . . . . . 28 LEU CB . 51509 1 111 . 1 . 1 48 48 LEU N N 15 116.13 . . . . . . . . 28 LEU N . 51509 1 112 . 1 . 1 49 49 SER H H 1 7.455 . . . . . . . . 29 SER H . 51509 1 113 . 1 . 1 49 49 SER CA C 13 57.997 . . . . . . . . 29 SER CA . 51509 1 114 . 1 . 1 49 49 SER CB C 13 65.397 . . . . . . . . 29 SER CB . 51509 1 115 . 1 . 1 49 49 SER N N 15 111.009 . . . . . . . . 29 SER N . 51509 1 116 . 1 . 1 50 50 VAL H H 1 7.846 . . . . . . . . 30 VAL H . 51509 1 117 . 1 . 1 50 50 VAL N N 15 124.079 . . . . . . . . 30 VAL N . 51509 1 118 . 1 . 1 52 52 LEU H H 1 8.235 . . . . . . . . 32 LEU H . 51509 1 119 . 1 . 1 52 52 LEU CA C 13 52.693 . . . . . . . . 32 LEU CA . 51509 1 120 . 1 . 1 52 52 LEU CB C 13 46.18 . . . . . . . . 32 LEU CB . 51509 1 121 . 1 . 1 52 52 LEU N N 15 122.652 . . . . . . . . 32 LEU N . 51509 1 122 . 1 . 1 53 53 ARG H H 1 7.602 . . . . . . . . 33 ARG H . 51509 1 123 . 1 . 1 53 53 ARG CA C 13 56.458 . . . . . . . . 33 ARG CA . 51509 1 124 . 1 . 1 53 53 ARG CB C 13 31.631 . . . . . . . . 33 ARG CB . 51509 1 125 . 1 . 1 53 53 ARG N N 15 121.688 . . . . . . . . 33 ARG N . 51509 1 126 . 1 . 1 54 54 GLU H H 1 8.479 . . . . . . . . 34 GLU H . 51509 1 127 . 1 . 1 54 54 GLU CA C 13 57.778 . . . . . . . . 34 GLU CA . 51509 1 128 . 1 . 1 54 54 GLU CB C 13 28.662 . . . . . . . . 34 GLU CB . 51509 1 129 . 1 . 1 54 54 GLU N N 15 122.24 . . . . . . . . 34 GLU N . 51509 1 130 . 1 . 1 55 55 GLY H H 1 8.7 . . . . . . . . 35 GLY H . 51509 1 131 . 1 . 1 55 55 GLY CA C 13 44.774 . . . . . . . . 35 GLY CA . 51509 1 132 . 1 . 1 55 55 GLY N N 15 111.494 . . . . . . . . 35 GLY N . 51509 1 133 . 1 . 1 56 56 TYR H H 1 7.428 . . . . . . . . 36 TYR H . 51509 1 134 . 1 . 1 56 56 TYR CA C 13 58.124 . . . . . . . . 36 TYR CA . 51509 1 135 . 1 . 1 56 56 TYR CB C 13 40.744 . . . . . . . . 36 TYR CB . 51509 1 136 . 1 . 1 56 56 TYR N N 15 118.08 . . . . . . . . 36 TYR N . 51509 1 137 . 1 . 1 57 57 GLY H H 1 8.97 . . . . . . . . 37 GLY H . 51509 1 138 . 1 . 1 57 57 GLY CA C 13 43.581 . . . . . . . . 37 GLY CA . 51509 1 139 . 1 . 1 57 57 GLY N N 15 108.98 . . . . . . . . 37 GLY N . 51509 1 140 . 1 . 1 58 58 ARG H H 1 8.482 . . . . . . . . 38 ARG H . 51509 1 141 . 1 . 1 58 58 ARG CA C 13 53.835 . . . . . . . . 38 ARG CA . 51509 1 142 . 1 . 1 58 58 ARG CB C 13 31.468 . . . . . . . . 38 ARG CB . 51509 1 143 . 1 . 1 58 58 ARG N N 15 118.392 . . . . . . . . 38 ARG N . 51509 1 144 . 1 . 1 59 59 ILE H H 1 8.217 . . . . . . . . 39 ILE H . 51509 1 145 . 1 . 1 59 59 ILE N N 15 128.499 . . . . . . . . 39 ILE N . 51509 1 146 . 1 . 1 61 61 ARG H H 1 8.37 . . . . . . . . 41 ARG H . 51509 1 147 . 1 . 1 61 61 ARG CA C 13 60.083 . . . . . . . . 41 ARG CA . 51509 1 148 . 1 . 1 61 61 ARG CB C 13 30.665 . . . . . . . . 41 ARG CB . 51509 1 149 . 1 . 1 61 61 ARG N N 15 124.498 . . . . . . . . 41 ARG N . 51509 1 150 . 1 . 1 62 62 GLY H H 1 8.777 . . . . . . . . 42 GLY H . 51509 1 151 . 1 . 1 62 62 GLY CA C 13 46.747 . . . . . . . . 42 GLY CA . 51509 1 152 . 1 . 1 62 62 GLY N N 15 104.805 . . . . . . . . 42 GLY N . 51509 1 153 . 1 . 1 63 63 ALA H H 1 7.189 . . . . . . . . 43 ALA H . 51509 1 154 . 1 . 1 63 63 ALA CA C 13 53.547 . . . . . . . . 43 ALA CA . 51509 1 155 . 1 . 1 63 63 ALA CB C 13 18.492 . . . . . . . . 43 ALA CB . 51509 1 156 . 1 . 1 63 63 ALA N N 15 121.883 . . . . . . . . 43 ALA N . 51509 1 157 . 1 . 1 64 64 LEU H H 1 7.808 . . . . . . . . 44 LEU H . 51509 1 158 . 1 . 1 64 64 LEU CA C 13 57.204 . . . . . . . . 44 LEU CA . 51509 1 159 . 1 . 1 64 64 LEU CB C 13 43.14 . . . . . . . . 44 LEU CB . 51509 1 160 . 1 . 1 64 64 LEU N N 15 117.047 . . . . . . . . 44 LEU N . 51509 1 161 . 1 . 1 65 65 LEU H H 1 7.798 . . . . . . . . 45 LEU H . 51509 1 162 . 1 . 1 65 65 LEU CA C 13 58.829 . . . . . . . . 45 LEU CA . 51509 1 163 . 1 . 1 65 65 LEU CB C 13 41.251 . . . . . . . . 45 LEU CB . 51509 1 164 . 1 . 1 65 65 LEU N N 15 116.164 . . . . . . . . 45 LEU N . 51509 1 165 . 1 . 1 66 66 SER H H 1 7.674 . . . . . . . . 46 SER H . 51509 1 166 . 1 . 1 66 66 SER CA C 13 58.762 . . . . . . . . 46 SER CA . 51509 1 167 . 1 . 1 66 66 SER CB C 13 63.905 . . . . . . . . 46 SER CB . 51509 1 168 . 1 . 1 66 66 SER N N 15 112.031 . . . . . . . . 46 SER N . 51509 1 169 . 1 . 1 67 67 MET H H 1 7.204 . . . . . . . . 47 MET H . 51509 1 170 . 1 . 1 67 67 MET CA C 13 57.874 . . . . . . . . 47 MET CA . 51509 1 171 . 1 . 1 67 67 MET CB C 13 34.655 . . . . . . . . 47 MET CB . 51509 1 172 . 1 . 1 67 67 MET N N 15 120.099 . . . . . . . . 47 MET N . 51509 1 173 . 1 . 1 68 68 ASP H H 1 8.706 . . . . . . . . 48 ASP H . 51509 1 174 . 1 . 1 68 68 ASP CA C 13 51.104 . . . . . . . . 48 ASP CA . 51509 1 175 . 1 . 1 68 68 ASP CB C 13 38.929 . . . . . . . . 48 ASP CB . 51509 1 176 . 1 . 1 68 68 ASP N N 15 121.942 . . . . . . . . 48 ASP N . 51509 1 177 . 1 . 1 69 69 ALA H H 1 8.574 . . . . . . . . 49 ALA H . 51509 1 178 . 1 . 1 69 69 ALA CA C 13 56.02 . . . . . . . . 49 ALA CA . 51509 1 179 . 1 . 1 69 69 ALA CB C 13 18.329 . . . . . . . . 49 ALA CB . 51509 1 180 . 1 . 1 69 69 ALA N N 15 118.611 . . . . . . . . 49 ALA N . 51509 1 181 . 1 . 1 70 70 LEU H H 1 7.881 . . . . . . . . 50 LEU H . 51509 1 182 . 1 . 1 70 70 LEU CA C 13 58.536 . . . . . . . . 50 LEU CA . 51509 1 183 . 1 . 1 70 70 LEU CB C 13 41.41 . . . . . . . . 50 LEU CB . 51509 1 184 . 1 . 1 70 70 LEU N N 15 121.57 . . . . . . . . 50 LEU N . 51509 1 185 . 1 . 1 71 71 ASP H H 1 8.205 . . . . . . . . 51 ASP H . 51509 1 186 . 1 . 1 71 71 ASP CA C 13 56.986 . . . . . . . . 51 ASP CA . 51509 1 187 . 1 . 1 71 71 ASP CB C 13 39.432 . . . . . . . . 51 ASP CB . 51509 1 188 . 1 . 1 71 71 ASP N N 15 118.608 . . . . . . . . 51 ASP N . 51509 1 189 . 1 . 1 72 72 LEU H H 1 8.705 . . . . . . . . 52 LEU H . 51509 1 190 . 1 . 1 72 72 LEU CA C 13 57.522 . . . . . . . . 52 LEU CA . 51509 1 191 . 1 . 1 72 72 LEU CB C 13 41.905 . . . . . . . . 52 LEU CB . 51509 1 192 . 1 . 1 72 72 LEU N N 15 120.694 . . . . . . . . 52 LEU N . 51509 1 193 . 1 . 1 73 73 THR H H 1 7.979 . . . . . . . . 53 THR H . 51509 1 194 . 1 . 1 73 73 THR CA C 13 68.027 . . . . . . . . 53 THR CA . 51509 1 195 . 1 . 1 73 73 THR CB C 13 68.027 . . . . . . . . 53 THR CB . 51509 1 196 . 1 . 1 73 73 THR N N 15 117.975 . . . . . . . . 53 THR N . 51509 1 197 . 1 . 1 74 74 ASP H H 1 7.714 . . . . . . . . 54 ASP H . 51509 1 198 . 1 . 1 74 74 ASP CA C 13 56.947 . . . . . . . . 54 ASP CA . 51509 1 199 . 1 . 1 74 74 ASP CB C 13 39.103 . . . . . . . . 54 ASP CB . 51509 1 200 . 1 . 1 74 74 ASP N N 15 118.176 . . . . . . . . 54 ASP N . 51509 1 201 . 1 . 1 75 75 LYS H H 1 8.332 . . . . . . . . 55 LYS H . 51509 1 202 . 1 . 1 75 75 LYS CA C 13 57.456 . . . . . . . . 55 LYS CA . 51509 1 203 . 1 . 1 75 75 LYS CB C 13 31.517 . . . . . . . . 55 LYS CB . 51509 1 204 . 1 . 1 75 75 LYS N N 15 122.73 . . . . . . . . 55 LYS N . 51509 1 205 . 1 . 1 76 76 LEU H H 1 8.957 . . . . . . . . 56 LEU H . 51509 1 206 . 1 . 1 76 76 LEU CA C 13 58.846 . . . . . . . . 56 LEU CA . 51509 1 207 . 1 . 1 76 76 LEU CB C 13 42.642 . . . . . . . . 56 LEU CB . 51509 1 208 . 1 . 1 76 76 LEU N N 15 120.629 . . . . . . . . 56 LEU N . 51509 1 209 . 1 . 1 77 77 VAL H H 1 7.963 . . . . . . . . 57 VAL H . 51509 1 210 . 1 . 1 77 77 VAL CA C 13 65.801 . . . . . . . . 57 VAL CA . 51509 1 211 . 1 . 1 77 77 VAL CB C 13 31.322 . . . . . . . . 57 VAL CB . 51509 1 212 . 1 . 1 77 77 VAL N N 15 115.229 . . . . . . . . 57 VAL N . 51509 1 213 . 1 . 1 78 78 SER H H 1 8.192 . . . . . . . . 58 SER H . 51509 1 214 . 1 . 1 78 78 SER CA C 13 61.666 . . . . . . . . 58 SER CA . 51509 1 215 . 1 . 1 78 78 SER CB C 13 63.643 . . . . . . . . 58 SER CB . 51509 1 216 . 1 . 1 78 78 SER N N 15 116.728 . . . . . . . . 58 SER N . 51509 1 217 . 1 . 1 79 79 PHE H H 1 8.456 . . . . . . . . 59 PHE H . 51509 1 218 . 1 . 1 79 79 PHE CA C 13 60.708 . . . . . . . . 59 PHE CA . 51509 1 219 . 1 . 1 79 79 PHE CB C 13 39.028 . . . . . . . . 59 PHE CB . 51509 1 220 . 1 . 1 79 79 PHE N N 15 119.967 . . . . . . . . 59 PHE N . 51509 1 221 . 1 . 1 80 80 TYR H H 1 8.033 . . . . . . . . 60 TYR H . 51509 1 222 . 1 . 1 80 80 TYR CA C 13 57.86 . . . . . . . . 60 TYR CA . 51509 1 223 . 1 . 1 80 80 TYR CB C 13 39.048 . . . . . . . . 60 TYR CB . 51509 1 224 . 1 . 1 80 80 TYR N N 15 115.753 . . . . . . . . 60 TYR N . 51509 1 225 . 1 . 1 81 81 LEU H H 1 7.389 . . . . . . . . 61 LEU H . 51509 1 226 . 1 . 1 81 81 LEU CA C 13 57.173 . . . . . . . . 61 LEU CA . 51509 1 227 . 1 . 1 81 81 LEU CB C 13 40.63 . . . . . . . . 61 LEU CB . 51509 1 228 . 1 . 1 81 81 LEU N N 15 111.977 . . . . . . . . 61 LEU N . 51509 1 229 . 1 . 1 82 82 GLU H H 1 8.533 . . . . . . . . 62 GLU H . 51509 1 230 . 1 . 1 82 82 GLU CA C 13 61.117 . . . . . . . . 62 GLU CA . 51509 1 231 . 1 . 1 82 82 GLU CB C 13 29.816 . . . . . . . . 62 GLU CB . 51509 1 232 . 1 . 1 82 82 GLU N N 15 116.097 . . . . . . . . 62 GLU N . 51509 1 233 . 1 . 1 83 83 THR H H 1 7.933 . . . . . . . . 63 THR H . 51509 1 234 . 1 . 1 83 83 THR CA C 13 65.723 . . . . . . . . 63 THR CA . 51509 1 235 . 1 . 1 83 83 THR CB C 13 67.716 . . . . . . . . 63 THR CB . 51509 1 236 . 1 . 1 83 83 THR N N 15 112.202 . . . . . . . . 63 THR N . 51509 1 237 . 1 . 1 84 84 TYR H H 1 8.673 . . . . . . . . 64 TYR H . 51509 1 238 . 1 . 1 84 84 TYR CA C 13 58.416 . . . . . . . . 64 TYR CA . 51509 1 239 . 1 . 1 84 84 TYR CB C 13 35.965 . . . . . . . . 64 TYR CB . 51509 1 240 . 1 . 1 84 84 TYR N N 15 122.682 . . . . . . . . 64 TYR N . 51509 1 241 . 1 . 1 85 85 GLY H H 1 7.959 . . . . . . . . 65 GLY H . 51509 1 242 . 1 . 1 85 85 GLY CA C 13 47.808 . . . . . . . . 65 GLY CA . 51509 1 243 . 1 . 1 85 85 GLY N N 15 106.772 . . . . . . . . 65 GLY N . 51509 1 244 . 1 . 1 86 86 ALA H H 1 7.715 . . . . . . . . 66 ALA H . 51509 1 245 . 1 . 1 86 86 ALA CA C 13 55.507 . . . . . . . . 66 ALA CA . 51509 1 246 . 1 . 1 86 86 ALA CB C 13 18.373 . . . . . . . . 66 ALA CB . 51509 1 247 . 1 . 1 86 86 ALA N N 15 124.224 . . . . . . . . 66 ALA N . 51509 1 248 . 1 . 1 87 87 GLU H H 1 7.701 . . . . . . . . 67 GLU H . 51509 1 249 . 1 . 1 87 87 GLU CA C 13 59.214 . . . . . . . . 67 GLU CA . 51509 1 250 . 1 . 1 87 87 GLU CB C 13 29.415 . . . . . . . . 67 GLU CB . 51509 1 251 . 1 . 1 87 87 GLU N N 15 121.039 . . . . . . . . 67 GLU N . 51509 1 252 . 1 . 1 88 88 LEU H H 1 8.908 . . . . . . . . 68 LEU H . 51509 1 253 . 1 . 1 88 88 LEU CA C 13 57.685 . . . . . . . . 68 LEU CA . 51509 1 254 . 1 . 1 88 88 LEU CB C 13 42.033 . . . . . . . . 68 LEU CB . 51509 1 255 . 1 . 1 88 88 LEU N N 15 120.893 . . . . . . . . 68 LEU N . 51509 1 256 . 1 . 1 89 89 THR H H 1 7.488 . . . . . . . . 69 THR H . 51509 1 257 . 1 . 1 89 89 THR CA C 13 67.831 . . . . . . . . 69 THR CA . 51509 1 258 . 1 . 1 89 89 THR CB C 13 67.831 . . . . . . . . 69 THR CB . 51509 1 259 . 1 . 1 89 89 THR N N 15 114.434 . . . . . . . . 69 THR N . 51509 1 260 . 1 . 1 90 90 ALA H H 1 8.064 . . . . . . . . 70 ALA H . 51509 1 261 . 1 . 1 90 90 ALA CA C 13 55.89 . . . . . . . . 70 ALA CA . 51509 1 262 . 1 . 1 90 90 ALA CB C 13 17.936 . . . . . . . . 70 ALA CB . 51509 1 263 . 1 . 1 90 90 ALA N N 15 122.167 . . . . . . . . 70 ALA N . 51509 1 264 . 1 . 1 91 91 ASN H H 1 8.32 . . . . . . . . 71 ASN H . 51509 1 265 . 1 . 1 91 91 ASN CA C 13 55.952 . . . . . . . . 71 ASN CA . 51509 1 266 . 1 . 1 91 91 ASN CB C 13 37.745 . . . . . . . . 71 ASN CB . 51509 1 267 . 1 . 1 91 91 ASN N N 15 117.519 . . . . . . . . 71 ASN N . 51509 1 268 . 1 . 1 92 92 VAL H H 1 8.407 . . . . . . . . 72 VAL H . 51509 1 269 . 1 . 1 92 92 VAL CA C 13 67.177 . . . . . . . . 72 VAL CA . 51509 1 270 . 1 . 1 92 92 VAL CB C 13 30.961 . . . . . . . . 72 VAL CB . 51509 1 271 . 1 . 1 92 92 VAL N N 15 121.974 . . . . . . . . 72 VAL N . 51509 1 272 . 1 . 1 93 93 LEU H H 1 8.341 . . . . . . . . 73 LEU H . 51509 1 273 . 1 . 1 93 93 LEU CA C 13 58.284 . . . . . . . . 73 LEU CA . 51509 1 274 . 1 . 1 93 93 LEU CB C 13 41.224 . . . . . . . . 73 LEU CB . 51509 1 275 . 1 . 1 93 93 LEU N N 15 118.545 . . . . . . . . 73 LEU N . 51509 1 276 . 1 . 1 94 94 ARG H H 1 8.419 . . . . . . . . 74 ARG H . 51509 1 277 . 1 . 1 94 94 ARG CA C 13 60.776 . . . . . . . . 74 ARG CA . 51509 1 278 . 1 . 1 94 94 ARG CB C 13 29.419 . . . . . . . . 74 ARG CB . 51509 1 279 . 1 . 1 94 94 ARG N N 15 119.13 . . . . . . . . 74 ARG N . 51509 1 280 . 1 . 1 95 95 ASP H H 1 8.064 . . . . . . . . 75 ASP H . 51509 1 281 . 1 . 1 95 95 ASP CA C 13 56.336 . . . . . . . . 75 ASP CA . 51509 1 282 . 1 . 1 95 95 ASP CB C 13 39.679 . . . . . . . . 75 ASP CB . 51509 1 283 . 1 . 1 95 95 ASP N N 15 122.167 . . . . . . . . 75 ASP N . 51509 1 284 . 1 . 1 96 96 MET H H 1 7.852 . . . . . . . . 76 MET H . 51509 1 285 . 1 . 1 96 96 MET CA C 13 56.663 . . . . . . . . 76 MET CA . 51509 1 286 . 1 . 1 96 96 MET CB C 13 35.047 . . . . . . . . 76 MET CB . 51509 1 287 . 1 . 1 96 96 MET N N 15 116.607 . . . . . . . . 76 MET N . 51509 1 288 . 1 . 1 97 97 GLY H H 1 7.936 . . . . . . . . 77 GLY H . 51509 1 289 . 1 . 1 97 97 GLY CA C 13 45.321 . . . . . . . . 77 GLY CA . 51509 1 290 . 1 . 1 97 97 GLY N N 15 107.353 . . . . . . . . 77 GLY N . 51509 1 291 . 1 . 1 98 98 LEU H H 1 8.042 . . . . . . . . 78 LEU H . 51509 1 292 . 1 . 1 98 98 LEU CA C 13 52.819 . . . . . . . . 78 LEU CA . 51509 1 293 . 1 . 1 98 98 LEU CB C 13 38.855 . . . . . . . . 78 LEU CB . 51509 1 294 . 1 . 1 98 98 LEU N N 15 124.636 . . . . . . . . 78 LEU N . 51509 1 295 . 1 . 1 99 99 GLN H H 1 7.807 . . . . . . . . 79 GLN H . 51509 1 296 . 1 . 1 99 99 GLN CA C 13 59.729 . . . . . . . . 79 GLN CA . 51509 1 297 . 1 . 1 99 99 GLN CB C 13 28.071 . . . . . . . . 79 GLN CB . 51509 1 298 . 1 . 1 99 99 GLN N N 15 118.782 . . . . . . . . 79 GLN N . 51509 1 299 . 1 . 1 100 100 GLU H H 1 8.737 . . . . . . . . 80 GLU H . 51509 1 300 . 1 . 1 100 100 GLU CA C 13 59.324 . . . . . . . . 80 GLU CA . 51509 1 301 . 1 . 1 100 100 GLU CB C 13 27.695 . . . . . . . . 80 GLU CB . 51509 1 302 . 1 . 1 100 100 GLU N N 15 121.151 . . . . . . . . 80 GLU N . 51509 1 303 . 1 . 1 101 101 MET H H 1 8.048 . . . . . . . . 81 MET H . 51509 1 304 . 1 . 1 101 101 MET CA C 13 58.93 . . . . . . . . 81 MET CA . 51509 1 305 . 1 . 1 101 101 MET CB C 13 33.496 . . . . . . . . 81 MET CB . 51509 1 306 . 1 . 1 101 101 MET N N 15 119.81 . . . . . . . . 81 MET N . 51509 1 307 . 1 . 1 102 102 ALA H H 1 8.047 . . . . . . . . 82 ALA H . 51509 1 308 . 1 . 1 102 102 ALA CA C 13 55.387 . . . . . . . . 82 ALA CA . 51509 1 309 . 1 . 1 102 102 ALA CB C 13 19.3 . . . . . . . . 82 ALA CB . 51509 1 310 . 1 . 1 102 102 ALA N N 15 121.434 . . . . . . . . 82 ALA N . 51509 1 311 . 1 . 1 103 103 GLY H H 1 8.258 . . . . . . . . 83 GLY H . 51509 1 312 . 1 . 1 103 103 GLY CA C 13 46.942 . . . . . . . . 83 GLY CA . 51509 1 313 . 1 . 1 103 103 GLY N N 15 104.981 . . . . . . . . 83 GLY N . 51509 1 314 . 1 . 1 104 104 GLN H H 1 7.917 . . . . . . . . 84 GLN H . 51509 1 315 . 1 . 1 104 104 GLN CA C 13 58.465 . . . . . . . . 84 GLN CA . 51509 1 316 . 1 . 1 104 104 GLN CB C 13 28.245 . . . . . . . . 84 GLN CB . 51509 1 317 . 1 . 1 104 104 GLN N N 15 122.257 . . . . . . . . 84 GLN N . 51509 1 318 . 1 . 1 105 105 LEU H H 1 7.656 . . . . . . . . 85 LEU H . 51509 1 319 . 1 . 1 105 105 LEU CA C 13 58.367 . . . . . . . . 85 LEU CA . 51509 1 320 . 1 . 1 105 105 LEU CB C 13 41.693 . . . . . . . . 85 LEU CB . 51509 1 321 . 1 . 1 105 105 LEU N N 15 122.425 . . . . . . . . 85 LEU N . 51509 1 322 . 1 . 1 106 106 GLN H H 1 8.282 . . . . . . . . 86 GLN H . 51509 1 323 . 1 . 1 106 106 GLN CA C 13 59.057 . . . . . . . . 86 GLN CA . 51509 1 324 . 1 . 1 106 106 GLN CB C 13 28.714 . . . . . . . . 86 GLN CB . 51509 1 325 . 1 . 1 106 106 GLN N N 15 119.172 . . . . . . . . 86 GLN N . 51509 1 326 . 1 . 1 107 107 ALA H H 1 8.015 . . . . . . . . 87 ALA H . 51509 1 327 . 1 . 1 107 107 ALA CA C 13 54.675 . . . . . . . . 87 ALA CA . 51509 1 328 . 1 . 1 107 107 ALA CB C 13 18.108 . . . . . . . . 87 ALA CB . 51509 1 329 . 1 . 1 107 107 ALA N N 15 121.504 . . . . . . . . 87 ALA N . 51509 1 330 . 1 . 1 108 108 ALA H H 1 7.816 . . . . . . . . 88 ALA H . 51509 1 331 . 1 . 1 108 108 ALA CA C 13 53.869 . . . . . . . . 88 ALA CA . 51509 1 332 . 1 . 1 108 108 ALA CB C 13 19.152 . . . . . . . . 88 ALA CB . 51509 1 333 . 1 . 1 108 108 ALA N N 15 119.258 . . . . . . . . 88 ALA N . 51509 1 334 . 1 . 1 109 109 THR H H 1 7.46 . . . . . . . . 89 THR H . 51509 1 335 . 1 . 1 109 109 THR CA C 13 61.804 . . . . . . . . 89 THR CA . 51509 1 336 . 1 . 1 109 109 THR CB C 13 69.592 . . . . . . . . 89 THR CB . 51509 1 337 . 1 . 1 109 109 THR N N 15 105.292 . . . . . . . . 89 THR N . 51509 1 338 . 1 . 1 110 110 HIS H H 1 7.683 . . . . . . . . 90 HIS H . 51509 1 339 . 1 . 1 110 110 HIS CA C 13 55.843 . . . . . . . . 90 HIS CA . 51509 1 340 . 1 . 1 110 110 HIS CB C 13 28.317 . . . . . . . . 90 HIS CB . 51509 1 341 . 1 . 1 110 110 HIS N N 15 119.206 . . . . . . . . 90 HIS N . 51509 1 342 . 1 . 1 111 111 GLN H H 1 8.236 . . . . . . . . 91 GLN H . 51509 1 343 . 1 . 1 111 111 GLN CA C 13 55.976 . . . . . . . . 91 GLN CA . 51509 1 344 . 1 . 1 111 111 GLN CB C 13 29.734 . . . . . . . . 91 GLN CB . 51509 1 345 . 1 . 1 111 111 GLN N N 15 120.939 . . . . . . . . 91 GLN N . 51509 1 346 . 1 . 1 112 112 GLY H H 1 8.439 . . . . . . . . 92 GLY H . 51509 1 347 . 1 . 1 112 112 GLY CA C 13 45.138 . . . . . . . . 92 GLY CA . 51509 1 348 . 1 . 1 112 112 GLY N N 15 110.387 . . . . . . . . 92 GLY N . 51509 1 349 . 1 . 1 178 178 LEU H H 1 8.116 . . . . . . . . 158 LEU H . 51509 1 350 . 1 . 1 178 178 LEU CA C 13 54.218 . . . . . . . . 158 LEU CA . 51509 1 351 . 1 . 1 178 178 LEU CB C 13 43.486 . . . . . . . . 158 LEU CB . 51509 1 352 . 1 . 1 178 178 LEU N N 15 121.248 . . . . . . . . 158 LEU N . 51509 1 353 . 1 . 1 179 179 HIS H H 1 9.483 . . . . . . . . 159 HIS H . 51509 1 354 . 1 . 1 179 179 HIS CA C 13 58.698 . . . . . . . . 159 HIS CA . 51509 1 355 . 1 . 1 179 179 HIS CB C 13 31.626 . . . . . . . . 159 HIS CB . 51509 1 356 . 1 . 1 179 179 HIS N N 15 125.772 . . . . . . . . 159 HIS N . 51509 1 357 . 1 . 1 180 180 PHE H H 1 8.281 . . . . . . . . 160 PHE H . 51509 1 358 . 1 . 1 180 180 PHE CA C 13 60.526 . . . . . . . . 160 PHE CA . 51509 1 359 . 1 . 1 180 180 PHE CB C 13 38.064 . . . . . . . . 160 PHE CB . 51509 1 360 . 1 . 1 180 180 PHE N N 15 129.973 . . . . . . . . 160 PHE N . 51509 1 361 . 1 . 1 181 181 ILE H H 1 11.286 . . . . . . . . 161 ILE H . 51509 1 362 . 1 . 1 181 181 ILE CA C 13 64.527 . . . . . . . . 161 ILE CA . 51509 1 363 . 1 . 1 181 181 ILE CB C 13 38.076 . . . . . . . . 161 ILE CB . 51509 1 364 . 1 . 1 181 181 ILE N N 15 115.825 . . . . . . . . 161 ILE N . 51509 1 365 . 1 . 1 182 182 ASP H H 1 7.211 . . . . . . . . 162 ASP H . 51509 1 366 . 1 . 1 182 182 ASP CA C 13 56.303 . . . . . . . . 162 ASP CA . 51509 1 367 . 1 . 1 182 182 ASP CB C 13 41.814 . . . . . . . . 162 ASP CB . 51509 1 368 . 1 . 1 182 182 ASP N N 15 117.746 . . . . . . . . 162 ASP N . 51509 1 369 . 1 . 1 183 183 GLN H H 1 8.221 . . . . . . . . 163 GLN H . 51509 1 370 . 1 . 1 183 183 GLN CA C 13 57.906 . . . . . . . . 163 GLN CA . 51509 1 371 . 1 . 1 183 183 GLN CB C 13 29.124 . . . . . . . . 163 GLN CB . 51509 1 372 . 1 . 1 183 183 GLN N N 15 119.783 . . . . . . . . 163 GLN N . 51509 1 373 . 1 . 1 184 184 HIS H H 1 7.146 . . . . . . . . 164 HIS H . 51509 1 374 . 1 . 1 184 184 HIS CA C 13 53.119 . . . . . . . . 164 HIS CA . 51509 1 375 . 1 . 1 184 184 HIS CB C 13 28.091 . . . . . . . . 164 HIS CB . 51509 1 376 . 1 . 1 184 184 HIS N N 15 110.626 . . . . . . . . 164 HIS N . 51509 1 377 . 1 . 1 185 185 ARG H H 1 6.533 . . . . . . . . 165 ARG H . 51509 1 378 . 1 . 1 185 185 ARG CA C 13 60.391 . . . . . . . . 165 ARG CA . 51509 1 379 . 1 . 1 185 185 ARG CB C 13 30.962 . . . . . . . . 165 ARG CB . 51509 1 380 . 1 . 1 185 185 ARG N N 15 121.561 . . . . . . . . 165 ARG N . 51509 1 381 . 1 . 1 186 186 ALA H H 1 8.178 . . . . . . . . 166 ALA H . 51509 1 382 . 1 . 1 186 186 ALA CA C 13 55.522 . . . . . . . . 166 ALA CA . 51509 1 383 . 1 . 1 186 186 ALA CB C 13 17.803 . . . . . . . . 166 ALA CB . 51509 1 384 . 1 . 1 186 186 ALA N N 15 118.502 . . . . . . . . 166 ALA N . 51509 1 385 . 1 . 1 187 187 ALA H H 1 7.859 . . . . . . . . 167 ALA H . 51509 1 386 . 1 . 1 187 187 ALA CA C 13 54.473 . . . . . . . . 167 ALA CA . 51509 1 387 . 1 . 1 187 187 ALA CB C 13 19.859 . . . . . . . . 167 ALA CB . 51509 1 388 . 1 . 1 187 187 ALA N N 15 121.133 . . . . . . . . 167 ALA N . 51509 1 389 . 1 . 1 188 188 LEU H H 1 8.093 . . . . . . . . 168 LEU H . 51509 1 390 . 1 . 1 188 188 LEU CA C 13 57.571 . . . . . . . . 168 LEU CA . 51509 1 391 . 1 . 1 188 188 LEU CB C 13 41.678 . . . . . . . . 168 LEU CB . 51509 1 392 . 1 . 1 188 188 LEU N N 15 116.766 . . . . . . . . 168 LEU N . 51509 1 393 . 1 . 1 189 189 ILE H H 1 8.085 . . . . . . . . 169 ILE H . 51509 1 394 . 1 . 1 189 189 ILE CA C 13 65.81 . . . . . . . . 169 ILE CA . 51509 1 395 . 1 . 1 189 189 ILE CB C 13 38.356 . . . . . . . . 169 ILE CB . 51509 1 396 . 1 . 1 189 189 ILE N N 15 118.239 . . . . . . . . 169 ILE N . 51509 1 397 . 1 . 1 190 190 ALA H H 1 7.127 . . . . . . . . 170 ALA H . 51509 1 398 . 1 . 1 190 190 ALA CA C 13 53.87 . . . . . . . . 170 ALA CA . 51509 1 399 . 1 . 1 190 190 ALA CB C 13 20.213 . . . . . . . . 170 ALA CB . 51509 1 400 . 1 . 1 190 190 ALA N N 15 115.195 . . . . . . . . 170 ALA N . 51509 1 401 . 1 . 1 191 191 ARG H H 1 7.847 . . . . . . . . 171 ARG H . 51509 1 402 . 1 . 1 191 191 ARG CA C 13 56.775 . . . . . . . . 171 ARG CA . 51509 1 403 . 1 . 1 191 191 ARG CB C 13 34.159 . . . . . . . . 171 ARG CB . 51509 1 404 . 1 . 1 191 191 ARG N N 15 112.04 . . . . . . . . 171 ARG N . 51509 1 405 . 1 . 1 192 192 VAL H H 1 7.755 . . . . . . . . 172 VAL H . 51509 1 406 . 1 . 1 192 192 VAL CA C 13 64.634 . . . . . . . . 172 VAL CA . 51509 1 407 . 1 . 1 192 192 VAL CB C 13 31.862 . . . . . . . . 172 VAL CB . 51509 1 408 . 1 . 1 192 192 VAL N N 15 121.068 . . . . . . . . 172 VAL N . 51509 1 409 . 1 . 1 193 193 THR H H 1 8.333 . . . . . . . . 173 THR H . 51509 1 410 . 1 . 1 193 193 THR CA C 13 60.309 . . . . . . . . 173 THR CA . 51509 1 411 . 1 . 1 193 193 THR CB C 13 70.392 . . . . . . . . 173 THR CB . 51509 1 412 . 1 . 1 193 193 THR N N 15 116.174 . . . . . . . . 173 THR N . 51509 1 413 . 1 . 1 194 194 ASN H H 1 8.079 . . . . . . . . 174 ASN H . 51509 1 414 . 1 . 1 194 194 ASN CA C 13 52.541 . . . . . . . . 174 ASN CA . 51509 1 415 . 1 . 1 194 194 ASN CB C 13 37.036 . . . . . . . . 174 ASN CB . 51509 1 416 . 1 . 1 194 194 ASN N N 15 119.632 . . . . . . . . 174 ASN N . 51509 1 417 . 1 . 1 195 195 VAL H H 1 7.965 . . . . . . . . 175 VAL H . 51509 1 418 . 1 . 1 195 195 VAL CA C 13 65.673 . . . . . . . . 175 VAL CA . 51509 1 419 . 1 . 1 195 195 VAL CB C 13 31.653 . . . . . . . . 175 VAL CB . 51509 1 420 . 1 . 1 195 195 VAL N N 15 118.967 . . . . . . . . 175 VAL N . 51509 1 421 . 1 . 1 196 196 GLU H H 1 8.558 . . . . . . . . 176 GLU H . 51509 1 422 . 1 . 1 196 196 GLU CA C 13 60.168 . . . . . . . . 176 GLU CA . 51509 1 423 . 1 . 1 196 196 GLU CB C 13 28.151 . . . . . . . . 176 GLU CB . 51509 1 424 . 1 . 1 196 196 GLU N N 15 119.203 . . . . . . . . 176 GLU N . 51509 1 425 . 1 . 1 197 197 TRP H H 1 7.611 . . . . . . . . 177 TRP H . 51509 1 426 . 1 . 1 197 197 TRP CA C 13 61.008 . . . . . . . . 177 TRP CA . 51509 1 427 . 1 . 1 197 197 TRP CB C 13 29.591 . . . . . . . . 177 TRP CB . 51509 1 428 . 1 . 1 197 197 TRP N N 15 118.179 . . . . . . . . 177 TRP N . 51509 1 429 . 1 . 1 198 198 LEU H H 1 7.312 . . . . . . . . 178 LEU H . 51509 1 430 . 1 . 1 198 198 LEU CA C 13 57.81 . . . . . . . . 178 LEU CA . 51509 1 431 . 1 . 1 198 198 LEU CB C 13 41.393 . . . . . . . . 178 LEU CB . 51509 1 432 . 1 . 1 198 198 LEU N N 15 116.13 . . . . . . . . 178 LEU N . 51509 1 433 . 1 . 1 199 199 LEU H H 1 8.166 . . . . . . . . 179 LEU H . 51509 1 434 . 1 . 1 199 199 LEU CA C 13 57.597 . . . . . . . . 179 LEU CA . 51509 1 435 . 1 . 1 199 199 LEU CB C 13 40.981 . . . . . . . . 179 LEU CB . 51509 1 436 . 1 . 1 199 199 LEU N N 15 115.692 . . . . . . . . 179 LEU N . 51509 1 437 . 1 . 1 200 200 ASP H H 1 8.205 . . . . . . . . 180 ASP H . 51509 1 438 . 1 . 1 200 200 ASP CA C 13 56.607 . . . . . . . . 180 ASP CA . 51509 1 439 . 1 . 1 200 200 ASP CB C 13 38.443 . . . . . . . . 180 ASP CB . 51509 1 440 . 1 . 1 200 200 ASP N N 15 117.643 . . . . . . . . 180 ASP N . 51509 1 441 . 1 . 1 201 201 ALA H H 1 7.602 . . . . . . . . 181 ALA H . 51509 1 442 . 1 . 1 201 201 ALA CA C 13 54.046 . . . . . . . . 181 ALA CA . 51509 1 443 . 1 . 1 201 201 ALA CB C 13 18.074 . . . . . . . . 181 ALA CB . 51509 1 444 . 1 . 1 201 201 ALA N N 15 121.688 . . . . . . . . 181 ALA N . 51509 1 445 . 1 . 1 202 202 LEU H H 1 7.413 . . . . . . . . 182 LEU H . 51509 1 446 . 1 . 1 202 202 LEU CA C 13 54.739 . . . . . . . . 182 LEU CA . 51509 1 447 . 1 . 1 202 202 LEU CB C 13 43.272 . . . . . . . . 182 LEU CB . 51509 1 448 . 1 . 1 202 202 LEU N N 15 114.33 . . . . . . . . 182 LEU N . 51509 1 449 . 1 . 1 203 203 TYR H H 1 7.98 . . . . . . . . 183 TYR H . 51509 1 450 . 1 . 1 203 203 TYR CA C 13 60.728 . . . . . . . . 183 TYR CA . 51509 1 451 . 1 . 1 203 203 TYR CB C 13 37.713 . . . . . . . . 183 TYR CB . 51509 1 452 . 1 . 1 203 203 TYR N N 15 126.314 . . . . . . . . 183 TYR N . 51509 1 453 . 1 . 1 204 204 GLY H H 1 8.409 . . . . . . . . 184 GLY H . 51509 1 454 . 1 . 1 204 204 GLY CA C 13 46.151 . . . . . . . . 184 GLY CA . 51509 1 455 . 1 . 1 204 204 GLY N N 15 120.008 . . . . . . . . 184 GLY N . 51509 1 456 . 1 . 1 205 205 LYS H H 1 7.473 . . . . . . . . 185 LYS H . 51509 1 457 . 1 . 1 205 205 LYS CA C 13 57.767 . . . . . . . . 185 LYS CA . 51509 1 458 . 1 . 1 205 205 LYS CB C 13 33.76 . . . . . . . . 185 LYS CB . 51509 1 459 . 1 . 1 205 205 LYS N N 15 120.123 . . . . . . . . 185 LYS N . 51509 1 460 . 1 . 1 206 206 VAL H H 1 7.478 . . . . . . . . 186 VAL H . 51509 1 461 . 1 . 1 206 206 VAL CA C 13 63.139 . . . . . . . . 186 VAL CA . 51509 1 462 . 1 . 1 206 206 VAL CB C 13 34.457 . . . . . . . . 186 VAL CB . 51509 1 463 . 1 . 1 206 206 VAL N N 15 112.576 . . . . . . . . 186 VAL N . 51509 1 464 . 1 . 1 207 207 LEU H H 1 7.212 . . . . . . . . 187 LEU H . 51509 1 465 . 1 . 1 207 207 LEU CA C 13 53.51 . . . . . . . . 187 LEU CA . 51509 1 466 . 1 . 1 207 207 LEU CB C 13 44.617 . . . . . . . . 187 LEU CB . 51509 1 467 . 1 . 1 207 207 LEU N N 15 117.267 . . . . . . . . 187 LEU N . 51509 1 468 . 1 . 1 208 208 THR H H 1 8.032 . . . . . . . . 188 THR H . 51509 1 469 . 1 . 1 208 208 THR CA C 13 60.22 . . . . . . . . 188 THR CA . 51509 1 470 . 1 . 1 208 208 THR CB C 13 70.596 . . . . . . . . 188 THR CB . 51509 1 471 . 1 . 1 208 208 THR N N 15 113.142 . . . . . . . . 188 THR N . 51509 1 472 . 1 . 1 209 209 ASP H H 1 8.929 . . . . . . . . 189 ASP H . 51509 1 473 . 1 . 1 209 209 ASP CA C 13 58.479 . . . . . . . . 189 ASP CA . 51509 1 474 . 1 . 1 209 209 ASP CB C 13 40.611 . . . . . . . . 189 ASP CB . 51509 1 475 . 1 . 1 209 209 ASP N N 15 120.334 . . . . . . . . 189 ASP N . 51509 1 476 . 1 . 1 210 210 GLU H H 1 8.562 . . . . . . . . 190 GLU H . 51509 1 477 . 1 . 1 210 210 GLU CA C 13 59.644 . . . . . . . . 190 GLU CA . 51509 1 478 . 1 . 1 210 210 GLU CB C 13 28.431 . . . . . . . . 190 GLU CB . 51509 1 479 . 1 . 1 210 210 GLU N N 15 117.274 . . . . . . . . 190 GLU N . 51509 1 480 . 1 . 1 211 211 GLN H H 1 7.359 . . . . . . . . 191 GLN H . 51509 1 481 . 1 . 1 211 211 GLN CA C 13 58.245 . . . . . . . . 191 GLN CA . 51509 1 482 . 1 . 1 211 211 GLN CB C 13 29.166 . . . . . . . . 191 GLN CB . 51509 1 483 . 1 . 1 211 211 GLN N N 15 119.76 . . . . . . . . 191 GLN N . 51509 1 484 . 1 . 1 212 212 TYR H H 1 8.558 . . . . . . . . 192 TYR H . 51509 1 485 . 1 . 1 212 212 TYR CA C 13 61.883 . . . . . . . . 192 TYR CA . 51509 1 486 . 1 . 1 212 212 TYR CB C 13 39.392 . . . . . . . . 192 TYR CB . 51509 1 487 . 1 . 1 212 212 TYR N N 15 119.203 . . . . . . . . 192 TYR N . 51509 1 488 . 1 . 1 213 213 GLN H H 1 8.554 . . . . . . . . 193 GLN H . 51509 1 489 . 1 . 1 213 213 GLN CA C 13 58.291 . . . . . . . . 193 GLN CA . 51509 1 490 . 1 . 1 213 213 GLN CB C 13 27.873 . . . . . . . . 193 GLN CB . 51509 1 491 . 1 . 1 213 213 GLN N N 15 115.82 . . . . . . . . 193 GLN N . 51509 1 492 . 1 . 1 214 214 ALA H H 1 7.872 . . . . . . . . 194 ALA H . 51509 1 493 . 1 . 1 214 214 ALA CA C 13 54.802 . . . . . . . . 194 ALA CA . 51509 1 494 . 1 . 1 214 214 ALA CB C 13 18.564 . . . . . . . . 194 ALA CB . 51509 1 495 . 1 . 1 214 214 ALA N N 15 121.208 . . . . . . . . 194 ALA N . 51509 1 496 . 1 . 1 215 215 VAL H H 1 7.947 . . . . . . . . 195 VAL H . 51509 1 497 . 1 . 1 215 215 VAL CA C 13 66.643 . . . . . . . . 195 VAL CA . 51509 1 498 . 1 . 1 215 215 VAL CB C 13 31.256 . . . . . . . . 195 VAL CB . 51509 1 499 . 1 . 1 215 215 VAL N N 15 116.466 . . . . . . . . 195 VAL N . 51509 1 500 . 1 . 1 216 216 ARG H H 1 7.842 . . . . . . . . 196 ARG H . 51509 1 501 . 1 . 1 216 216 ARG CA C 13 59.341 . . . . . . . . 196 ARG CA . 51509 1 502 . 1 . 1 216 216 ARG CB C 13 29.956 . . . . . . . . 196 ARG CB . 51509 1 503 . 1 . 1 216 216 ARG N N 15 117.694 . . . . . . . . 196 ARG N . 51509 1 504 . 1 . 1 217 217 ALA H H 1 7.151 . . . . . . . . 197 ALA H . 51509 1 505 . 1 . 1 217 217 ALA CA C 13 52.802 . . . . . . . . 197 ALA CA . 51509 1 506 . 1 . 1 217 217 ALA CB C 13 19.112 . . . . . . . . 197 ALA CB . 51509 1 507 . 1 . 1 217 217 ALA N N 15 116.396 . . . . . . . . 197 ALA N . 51509 1 508 . 1 . 1 218 218 GLU H H 1 7.487 . . . . . . . . 198 GLU H . 51509 1 509 . 1 . 1 218 218 GLU N N 15 119.36 . . . . . . . . 198 GLU N . 51509 1 510 . 1 . 1 220 220 THR H H 1 7.091 . . . . . . . . 200 THR H . 51509 1 511 . 1 . 1 220 220 THR CA C 13 58.404 . . . . . . . . 200 THR CA . 51509 1 512 . 1 . 1 220 220 THR CB C 13 73.142 . . . . . . . . 200 THR CB . 51509 1 513 . 1 . 1 220 220 THR N N 15 106.501 . . . . . . . . 200 THR N . 51509 1 514 . 1 . 1 221 221 ASN H H 1 9.526 . . . . . . . . 201 ASN H . 51509 1 515 . 1 . 1 221 221 ASN N N 15 120.764 . . . . . . . . 201 ASN N . 51509 1 516 . 1 . 1 223 223 SER H H 1 7.338 . . . . . . . . 203 SER H . 51509 1 517 . 1 . 1 223 223 SER CA C 13 62.538 . . . . . . . . 203 SER CA . 51509 1 518 . 1 . 1 223 223 SER CB C 13 62.538 . . . . . . . . 203 SER CB . 51509 1 519 . 1 . 1 223 223 SER N N 15 111.619 . . . . . . . . 203 SER N . 51509 1 520 . 1 . 1 224 224 LYS H H 1 8.68 . . . . . . . . 204 LYS H . 51509 1 521 . 1 . 1 224 224 LYS CA C 13 60.723 . . . . . . . . 204 LYS CA . 51509 1 522 . 1 . 1 224 224 LYS CB C 13 35.03 . . . . . . . . 204 LYS CB . 51509 1 523 . 1 . 1 224 224 LYS N N 15 125.309 . . . . . . . . 204 LYS N . 51509 1 524 . 1 . 1 225 225 MET H H 1 8.498 . . . . . . . . 205 MET H . 51509 1 525 . 1 . 1 225 225 MET CA C 13 55.492 . . . . . . . . 205 MET CA . 51509 1 526 . 1 . 1 225 225 MET CB C 13 30.921 . . . . . . . . 205 MET CB . 51509 1 527 . 1 . 1 225 225 MET N N 15 116.349 . . . . . . . . 205 MET N . 51509 1 528 . 1 . 1 226 226 ARG H H 1 8.791 . . . . . . . . 206 ARG H . 51509 1 529 . 1 . 1 226 226 ARG CA C 13 60.426 . . . . . . . . 206 ARG CA . 51509 1 530 . 1 . 1 226 226 ARG CB C 13 30.35 . . . . . . . . 206 ARG CB . 51509 1 531 . 1 . 1 226 226 ARG N N 15 120.558 . . . . . . . . 206 ARG N . 51509 1 532 . 1 . 1 227 227 LYS H H 1 7.639 . . . . . . . . 207 LYS H . 51509 1 533 . 1 . 1 227 227 LYS CA C 13 57.015 . . . . . . . . 207 LYS CA . 51509 1 534 . 1 . 1 227 227 LYS CB C 13 30.977 . . . . . . . . 207 LYS CB . 51509 1 535 . 1 . 1 227 227 LYS N N 15 120.108 . . . . . . . . 207 LYS N . 51509 1 536 . 1 . 1 228 228 LEU H H 1 8.572 . . . . . . . . 208 LEU H . 51509 1 537 . 1 . 1 228 228 LEU CA C 13 58.403 . . . . . . . . 208 LEU CA . 51509 1 538 . 1 . 1 228 228 LEU CB C 13 41.622 . . . . . . . . 208 LEU CB . 51509 1 539 . 1 . 1 228 228 LEU N N 15 122.988 . . . . . . . . 208 LEU N . 51509 1 540 . 1 . 1 229 229 PHE H H 1 8.435 . . . . . . . . 209 PHE H . 51509 1 541 . 1 . 1 229 229 PHE CA C 13 60.609 . . . . . . . . 209 PHE CA . 51509 1 542 . 1 . 1 229 229 PHE CB C 13 37.633 . . . . . . . . 209 PHE CB . 51509 1 543 . 1 . 1 229 229 PHE N N 15 114.057 . . . . . . . . 209 PHE N . 51509 1 544 . 1 . 1 230 230 SER H H 1 7.659 . . . . . . . . 210 SER H . 51509 1 545 . 1 . 1 230 230 SER CA C 13 60.845 . . . . . . . . 210 SER CA . 51509 1 546 . 1 . 1 230 230 SER CB C 13 62.474 . . . . . . . . 210 SER CB . 51509 1 547 . 1 . 1 230 230 SER N N 15 118.416 . . . . . . . . 210 SER N . 51509 1 548 . 1 . 1 231 231 PHE H H 1 7.135 . . . . . . . . 211 PHE H . 51509 1 549 . 1 . 1 231 231 PHE CA C 13 56.521 . . . . . . . . 211 PHE CA . 51509 1 550 . 1 . 1 231 231 PHE CB C 13 38.625 . . . . . . . . 211 PHE CB . 51509 1 551 . 1 . 1 231 231 PHE N N 15 119.877 . . . . . . . . 211 PHE N . 51509 1 552 . 1 . 1 232 232 THR H H 1 6.839 . . . . . . . . 212 THR H . 51509 1 553 . 1 . 1 232 232 THR N N 15 110.18 . . . . . . . . 212 THR N . 51509 1 554 . 1 . 1 234 234 ALA H H 1 7.127 . . . . . . . . 214 ALA H . 51509 1 555 . 1 . 1 234 234 ALA CA C 13 51.699 . . . . . . . . 214 ALA CA . 51509 1 556 . 1 . 1 234 234 ALA CB C 13 19.452 . . . . . . . . 214 ALA CB . 51509 1 557 . 1 . 1 234 234 ALA N N 15 115.195 . . . . . . . . 214 ALA N . 51509 1 558 . 1 . 1 235 235 TRP H H 1 8.125 . . . . . . . . 215 TRP H . 51509 1 559 . 1 . 1 235 235 TRP CA C 13 55.379 . . . . . . . . 215 TRP CA . 51509 1 560 . 1 . 1 235 235 TRP CB C 13 30.954 . . . . . . . . 215 TRP CB . 51509 1 561 . 1 . 1 235 235 TRP N N 15 120.631 . . . . . . . . 215 TRP N . 51509 1 562 . 1 . 1 236 236 ASN H H 1 8.102 . . . . . . . . 216 ASN H . 51509 1 563 . 1 . 1 236 236 ASN CA C 13 51.21 . . . . . . . . 216 ASN CA . 51509 1 564 . 1 . 1 236 236 ASN CB C 13 38.732 . . . . . . . . 216 ASN CB . 51509 1 565 . 1 . 1 236 236 ASN N N 15 118.913 . . . . . . . . 216 ASN N . 51509 1 566 . 1 . 1 237 237 TRP H H 1 8.752 . . . . . . . . 217 TRP H . 51509 1 567 . 1 . 1 237 237 TRP CA C 13 61.446 . . . . . . . . 217 TRP CA . 51509 1 568 . 1 . 1 237 237 TRP CB C 13 29.207 . . . . . . . . 217 TRP CB . 51509 1 569 . 1 . 1 237 237 TRP N N 15 120.812 . . . . . . . . 217 TRP N . 51509 1 570 . 1 . 1 238 238 THR H H 1 7.852 . . . . . . . . 218 THR H . 51509 1 571 . 1 . 1 238 238 THR CA C 13 66.537 . . . . . . . . 218 THR CA . 51509 1 572 . 1 . 1 238 238 THR CB C 13 68.584 . . . . . . . . 218 THR CB . 51509 1 573 . 1 . 1 238 238 THR N N 15 113.106 . . . . . . . . 218 THR N . 51509 1 574 . 1 . 1 239 239 CYS H H 1 8.01 . . . . . . . . 219 CYS H . 51509 1 575 . 1 . 1 239 239 CYS CA C 13 63.812 . . . . . . . . 219 CYS CA . 51509 1 576 . 1 . 1 239 239 CYS CB C 13 26.651 . . . . . . . . 219 CYS CB . 51509 1 577 . 1 . 1 239 239 CYS N N 15 119.691 . . . . . . . . 219 CYS N . 51509 1 578 . 1 . 1 240 240 LYS H H 1 7.582 . . . . . . . . 220 LYS H . 51509 1 579 . 1 . 1 240 240 LYS CA C 13 61.315 . . . . . . . . 220 LYS CA . 51509 1 580 . 1 . 1 240 240 LYS CB C 13 29.089 . . . . . . . . 220 LYS CB . 51509 1 581 . 1 . 1 240 240 LYS N N 15 118.734 . . . . . . . . 220 LYS N . 51509 1 582 . 1 . 1 241 241 ASP H H 1 8.521 . . . . . . . . 221 ASP H . 51509 1 583 . 1 . 1 241 241 ASP CA C 13 57.139 . . . . . . . . 221 ASP CA . 51509 1 584 . 1 . 1 241 241 ASP CB C 13 39.486 . . . . . . . . 221 ASP CB . 51509 1 585 . 1 . 1 241 241 ASP N N 15 119.904 . . . . . . . . 221 ASP N . 51509 1 586 . 1 . 1 242 242 LEU H H 1 7.811 . . . . . . . . 222 LEU H . 51509 1 587 . 1 . 1 242 242 LEU CA C 13 58.112 . . . . . . . . 222 LEU CA . 51509 1 588 . 1 . 1 242 242 LEU CB C 13 41.107 . . . . . . . . 222 LEU CB . 51509 1 589 . 1 . 1 242 242 LEU N N 15 122.909 . . . . . . . . 222 LEU N . 51509 1 590 . 1 . 1 243 243 LEU H H 1 7.453 . . . . . . . . 223 LEU H . 51509 1 591 . 1 . 1 243 243 LEU CA C 13 58.448 . . . . . . . . 223 LEU CA . 51509 1 592 . 1 . 1 243 243 LEU CB C 13 40.718 . . . . . . . . 223 LEU CB . 51509 1 593 . 1 . 1 243 243 LEU N N 15 120.617 . . . . . . . . 223 LEU N . 51509 1 594 . 1 . 1 244 244 LEU H H 1 8.173 . . . . . . . . 224 LEU H . 51509 1 595 . 1 . 1 244 244 LEU CA C 13 58.301 . . . . . . . . 224 LEU CA . 51509 1 596 . 1 . 1 244 244 LEU CB C 13 42.785 . . . . . . . . 224 LEU CB . 51509 1 597 . 1 . 1 244 244 LEU N N 15 120.495 . . . . . . . . 224 LEU N . 51509 1 598 . 1 . 1 245 245 GLN H H 1 8.678 . . . . . . . . 225 GLN H . 51509 1 599 . 1 . 1 245 245 GLN CA C 13 58.846 . . . . . . . . 225 GLN CA . 51509 1 600 . 1 . 1 245 245 GLN CB C 13 28.1 . . . . . . . . 225 GLN CB . 51509 1 601 . 1 . 1 245 245 GLN N N 15 119.405 . . . . . . . . 225 GLN N . 51509 1 602 . 1 . 1 246 246 ALA H H 1 7.824 . . . . . . . . 226 ALA H . 51509 1 603 . 1 . 1 246 246 ALA CA C 13 55 . . . . . . . . 226 ALA CA . 51509 1 604 . 1 . 1 246 246 ALA CB C 13 18.119 . . . . . . . . 226 ALA CB . 51509 1 605 . 1 . 1 246 246 ALA N N 15 121.462 . . . . . . . . 226 ALA N . 51509 1 606 . 1 . 1 247 247 LEU H H 1 8.471 . . . . . . . . 227 LEU H . 51509 1 607 . 1 . 1 247 247 LEU CA C 13 57.749 . . . . . . . . 227 LEU CA . 51509 1 608 . 1 . 1 247 247 LEU CB C 13 42.363 . . . . . . . . 227 LEU CB . 51509 1 609 . 1 . 1 247 247 LEU N N 15 121.288 . . . . . . . . 227 LEU N . 51509 1 610 . 1 . 1 248 248 ARG H H 1 8.516 . . . . . . . . 228 ARG H . 51509 1 611 . 1 . 1 248 248 ARG CA C 13 60.135 . . . . . . . . 228 ARG CA . 51509 1 612 . 1 . 1 248 248 ARG CB C 13 29.911 . . . . . . . . 228 ARG CB . 51509 1 613 . 1 . 1 248 248 ARG N N 15 119.351 . . . . . . . . 228 ARG N . 51509 1 614 . 1 . 1 249 249 GLU H H 1 7.72 . . . . . . . . 229 GLU H . 51509 1 615 . 1 . 1 249 249 GLU CA C 13 57.843 . . . . . . . . 229 GLU CA . 51509 1 616 . 1 . 1 249 249 GLU CB C 13 29.295 . . . . . . . . 229 GLU CB . 51509 1 617 . 1 . 1 249 249 GLU N N 15 114.624 . . . . . . . . 229 GLU N . 51509 1 618 . 1 . 1 250 250 SER H H 1 7.492 . . . . . . . . 230 SER H . 51509 1 619 . 1 . 1 250 250 SER CA C 13 59.075 . . . . . . . . 230 SER CA . 51509 1 620 . 1 . 1 250 250 SER CB C 13 64.772 . . . . . . . . 230 SER CB . 51509 1 621 . 1 . 1 250 250 SER N N 15 110.396 . . . . . . . . 230 SER N . 51509 1 622 . 1 . 1 251 251 GLN H H 1 8.568 . . . . . . . . 231 GLN H . 51509 1 623 . 1 . 1 251 251 GLN CA C 13 54.494 . . . . . . . . 231 GLN CA . 51509 1 624 . 1 . 1 251 251 GLN CB C 13 29.095 . . . . . . . . 231 GLN CB . 51509 1 625 . 1 . 1 251 251 GLN N N 15 124.464 . . . . . . . . 231 GLN N . 51509 1 626 . 1 . 1 252 252 SER H H 1 8.407 . . . . . . . . 232 SER H . 51509 1 627 . 1 . 1 252 252 SER CA C 13 62.3 . . . . . . . . 232 SER CA . 51509 1 628 . 1 . 1 252 252 SER CB C 13 62.3 . . . . . . . . 232 SER CB . 51509 1 629 . 1 . 1 252 252 SER N N 15 117.948 . . . . . . . . 232 SER N . 51509 1 630 . 1 . 1 253 253 TYR H H 1 7.807 . . . . . . . . 233 TYR H . 51509 1 631 . 1 . 1 253 253 TYR CA C 13 59.712 . . . . . . . . 233 TYR CA . 51509 1 632 . 1 . 1 253 253 TYR CB C 13 36.909 . . . . . . . . 233 TYR CB . 51509 1 633 . 1 . 1 253 253 TYR N N 15 118.782 . . . . . . . . 233 TYR N . 51509 1 634 . 1 . 1 254 254 LEU H H 1 6.936 . . . . . . . . 234 LEU H . 51509 1 635 . 1 . 1 254 254 LEU CA C 13 57.235 . . . . . . . . 234 LEU CA . 51509 1 636 . 1 . 1 254 254 LEU CB C 13 41.401 . . . . . . . . 234 LEU CB . 51509 1 637 . 1 . 1 254 254 LEU N N 15 122.879 . . . . . . . . 234 LEU N . 51509 1 638 . 1 . 1 255 255 VAL H H 1 7.151 . . . . . . . . 235 VAL H . 51509 1 639 . 1 . 1 255 255 VAL CA C 13 67.356 . . . . . . . . 235 VAL CA . 51509 1 640 . 1 . 1 255 255 VAL CB C 13 31.361 . . . . . . . . 235 VAL CB . 51509 1 641 . 1 . 1 255 255 VAL N N 15 116.919 . . . . . . . . 235 VAL N . 51509 1 642 . 1 . 1 256 256 GLU H H 1 8.043 . . . . . . . . 236 GLU H . 51509 1 643 . 1 . 1 256 256 GLU CA C 13 58.785 . . . . . . . . 236 GLU CA . 51509 1 644 . 1 . 1 256 256 GLU CB C 13 28.277 . . . . . . . . 236 GLU CB . 51509 1 645 . 1 . 1 256 256 GLU N N 15 116.651 . . . . . . . . 236 GLU N . 51509 1 646 . 1 . 1 257 257 ASP H H 1 7.901 . . . . . . . . 237 ASP H . 51509 1 647 . 1 . 1 257 257 ASP CA C 13 56.745 . . . . . . . . 237 ASP CA . 51509 1 648 . 1 . 1 257 257 ASP CB C 13 40.635 . . . . . . . . 237 ASP CB . 51509 1 649 . 1 . 1 257 257 ASP N N 15 118.328 . . . . . . . . 237 ASP N . 51509 1 650 . 1 . 1 258 258 LEU H H 1 7.89 . . . . . . . . 238 LEU H . 51509 1 651 . 1 . 1 258 258 LEU CA C 13 56.422 . . . . . . . . 238 LEU CA . 51509 1 652 . 1 . 1 258 258 LEU CB C 13 41.905 . . . . . . . . 238 LEU CB . 51509 1 653 . 1 . 1 258 258 LEU N N 15 118.069 . . . . . . . . 238 LEU N . 51509 1 654 . 1 . 1 259 259 GLU H H 1 7.999 . . . . . . . . 239 GLU H . 51509 1 655 . 1 . 1 259 259 GLU CA C 13 57.373 . . . . . . . . 239 GLU CA . 51509 1 656 . 1 . 1 259 259 GLU CB C 13 29.096 . . . . . . . . 239 GLU CB . 51509 1 657 . 1 . 1 259 259 GLU N N 15 116.943 . . . . . . . . 239 GLU N . 51509 1 658 . 1 . 1 260 260 ARG H H 1 7.321 . . . . . . . . 240 ARG H . 51509 1 659 . 1 . 1 260 260 ARG CA C 13 56.539 . . . . . . . . 240 ARG CA . 51509 1 660 . 1 . 1 260 260 ARG CB C 13 30.678 . . . . . . . . 240 ARG CB . 51509 1 661 . 1 . 1 260 260 ARG N N 15 118.133 . . . . . . . . 240 ARG N . 51509 1 662 . 1 . 1 261 261 SER H H 1 7.672 . . . . . . . . 241 SER H . 51509 1 663 . 1 . 1 261 261 SER N N 15 120.791 . . . . . . . . 241 SER N . 51509 1 stop_ save_