data_27404 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27404 _Entry.Title ; 1H, 15N, 13C backbone resonance assignments of the nuclease core residues 2-336 of K93A human flap endonuclease-1 in complex with dual-hairpin DNA substrate ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-02-15 _Entry.Accession_date 2018-02-15 _Entry.Last_release_date 2018-02-15 _Entry.Original_release_date 2018-02-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 Ian Bennet . A. . . 27404 2 Nicola Baxter . J. . . 27404 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27404 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27404 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 280 27404 '15N chemical shifts' 132 27404 '1H chemical shifts' 132 27404 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 . . 2018-11-14 2018-02-15 update BMRB 'update entry citation' 27404 1 . . 2018-05-22 2018-02-15 original author 'original release' 27404 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27160 '1H, 15N, 13C backbone resonance assignments of the nuclease core residues 2-336 of wild-type human flap endonuclease-1.' 27404 BMRB 27403 '1H, 15N, 13C backbone resonance assignments of the nuclease core residues 2-336 of P188A human flap endonuclease-1' 27404 PDB 3Q8K "Crystal Structure of Human Flap Endonuclease FEN1 (WT) in complex with product 5'-flap DNA, SM3+, and K+" 27404 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27404 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29718417 _Citation.Full_citation . _Citation.Title ; Regional conformational flexibility couples substrate specificity and scissile phosphate diester selectivity in human flap endonuclease 1 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 46 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 5618 _Citation.Page_last 5633 _Citation.Year 2018 _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 Ian Bennet I. A. . . 27404 1 2 'L David' Finger L. D. . . 27404 1 3 Nicola Baxter N. J. . . 27404 1 4 Benjamin Ambrose B. . . . 27404 1 5 Andrea Hounslow A. M. . . 27404 1 6 Mark Thompson M. J. . . 27404 1 7 Jack Exell J. C. . . 27404 1 8 'Nur Nazihah' Shahari . . . . 27404 1 9 Timothy Craggs T. D. . . 27404 1 10 Jonathan Waltho J. P. . . 27404 1 11 Jane Grasby J. A. . . 27404 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Catalysis 27404 1 'DNA replication / repair' 27404 1 'Flap endonuclease 1' 27404 1 'NMR spectroscopy' 27404 1 'Protein dynamics' 27404 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27404 _Assembly.ID 1 _Assembly.Name hFEN1-336-K93A-DNA _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 51091.44 _Assembly.Enzyme_commission_number 'EC 3.1.-.-' _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 hFEN1-336-K93A-DNA 1 $hFEN1-K93A A . yes native no no . enzyme . 27404 1 2 'Calcium ion' 2 $entity_CA B . no na no no . 'magnesium ion surrogate' . 27404 1 3 'dual-hairpin DNA substrate' 3 $dual-hairpin_DNA_substrate B . no na no no . 'magnesium ion surrogate' . 27404 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 27160 . . 'solution NMR' . 'backbone amide chemical shifts of the wild-type hFEN1-336 construct' 'Used as a reference for chemical shift perturbations between the protein bound or unbound to substrate DNA' 27404 1 yes PDB 3Q8K . . X-ray 2.2 'contains the same hFEN1-336 construct' 'This structure is a DNA-product bound complex with hFEN1-336.' 27404 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_hFEN1-K93A _Entity.Sf_category entity _Entity.Sf_framecode hFEN1-K93A _Entity.Entry_ID 27404 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name hFEN1-K93A _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 ; GIQGLAKLIADVAPSAIREN DIKSYFGRKVAIDASMSIYQ FLIAVRQGGDVLQNEEGETT SHLMGMFYRTIRMMENGIKP VYVFDGKPPQLASGELAKRS ERRAEAEKQLQQAQAAGAEQ EVEKFTKRLVKVTKQHNDEC KHLLSLMGIPYLDAPSEAEA SCAALVKAGKVYAAATEDMD CLTFGSPVLMRHLTASEAKK LPIQEFHLSRILQELGLNQE QFVDLCILLGSDYCESIRGI GPKRAVDLIQKHKSIEEIVR RLDPNKYPVPENWLHKEAHQ LFLEPEVLDPESVELKWSEP NEEELIKFMCGEKQFSEERI RSGVKRLSKSRQGSTLEVLF Q ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G2-I3-Q4-....-Q342 _Entity.Polymer_author_seq_details . _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 341 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation K93A _Entity.EC_number 3.1.-.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 38400.08 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The final 6 residues at the C-terminus (LEVLFQ) represent the cleavage recognition site for the human rhinovirus type 14 3C protease. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Flap endonuclease hydrolyses the phosphodiester of a 5' DNA sequence from a structure called a DNA flap. The DNA flap structure occurs in double-stranded DNA containing a single-stranded break where the 5' portion of the downstream strand is too long and overlaps the 3' end of the upstream strand. Flap endonucleases cleave the downstream strand of the overlap flap structure precisely after the first base-paired nucleotide, creating a ligatable nick." ; 27404 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 . 27404 1 2 3 ILE . 27404 1 3 4 GLN . 27404 1 4 5 GLY . 27404 1 5 6 LEU . 27404 1 6 7 ALA . 27404 1 7 8 LYS . 27404 1 8 9 LEU . 27404 1 9 10 ILE . 27404 1 10 11 ALA . 27404 1 11 12 ASP . 27404 1 12 13 VAL . 27404 1 13 14 ALA . 27404 1 14 15 PRO . 27404 1 15 16 SER . 27404 1 16 17 ALA . 27404 1 17 18 ILE . 27404 1 18 19 ARG . 27404 1 19 20 GLU . 27404 1 20 21 ASN . 27404 1 21 22 ASP . 27404 1 22 23 ILE . 27404 1 23 24 LYS . 27404 1 24 25 SER . 27404 1 25 26 TYR . 27404 1 26 27 PHE . 27404 1 27 28 GLY . 27404 1 28 29 ARG . 27404 1 29 30 LYS . 27404 1 30 31 VAL . 27404 1 31 32 ALA . 27404 1 32 33 ILE . 27404 1 33 34 ASP . 27404 1 34 35 ALA . 27404 1 35 36 SER . 27404 1 36 37 MET . 27404 1 37 38 SER . 27404 1 38 39 ILE . 27404 1 39 40 TYR . 27404 1 40 41 GLN . 27404 1 41 42 PHE . 27404 1 42 43 LEU . 27404 1 43 44 ILE . 27404 1 44 45 ALA . 27404 1 45 46 VAL . 27404 1 46 47 ARG . 27404 1 47 48 GLN . 27404 1 48 49 GLY . 27404 1 49 50 GLY . 27404 1 50 51 ASP . 27404 1 51 52 VAL . 27404 1 52 53 LEU . 27404 1 53 54 GLN . 27404 1 54 55 ASN . 27404 1 55 56 GLU . 27404 1 56 57 GLU . 27404 1 57 58 GLY . 27404 1 58 59 GLU . 27404 1 59 60 THR . 27404 1 60 61 THR . 27404 1 61 62 SER . 27404 1 62 63 HIS . 27404 1 63 64 LEU . 27404 1 64 65 MET . 27404 1 65 66 GLY . 27404 1 66 67 MET . 27404 1 67 68 PHE . 27404 1 68 69 TYR . 27404 1 69 70 ARG . 27404 1 70 71 THR . 27404 1 71 72 ILE . 27404 1 72 73 ARG . 27404 1 73 74 MET . 27404 1 74 75 MET . 27404 1 75 76 GLU . 27404 1 76 77 ASN . 27404 1 77 78 GLY . 27404 1 78 79 ILE . 27404 1 79 80 LYS . 27404 1 80 81 PRO . 27404 1 81 82 VAL . 27404 1 82 83 TYR . 27404 1 83 84 VAL . 27404 1 84 85 PHE . 27404 1 85 86 ASP . 27404 1 86 87 GLY . 27404 1 87 88 LYS . 27404 1 88 89 PRO . 27404 1 89 90 PRO . 27404 1 90 91 GLN . 27404 1 91 92 LEU . 27404 1 92 93 ALA . 27404 1 93 94 SER . 27404 1 94 95 GLY . 27404 1 95 96 GLU . 27404 1 96 97 LEU . 27404 1 97 98 ALA . 27404 1 98 99 LYS . 27404 1 99 100 ARG . 27404 1 100 101 SER . 27404 1 101 102 GLU . 27404 1 102 103 ARG . 27404 1 103 104 ARG . 27404 1 104 105 ALA . 27404 1 105 106 GLU . 27404 1 106 107 ALA . 27404 1 107 108 GLU . 27404 1 108 109 LYS . 27404 1 109 110 GLN . 27404 1 110 111 LEU . 27404 1 111 112 GLN . 27404 1 112 113 GLN . 27404 1 113 114 ALA . 27404 1 114 115 GLN . 27404 1 115 116 ALA . 27404 1 116 117 ALA . 27404 1 117 118 GLY . 27404 1 118 119 ALA . 27404 1 119 120 GLU . 27404 1 120 121 GLN . 27404 1 121 122 GLU . 27404 1 122 123 VAL . 27404 1 123 124 GLU . 27404 1 124 125 LYS . 27404 1 125 126 PHE . 27404 1 126 127 THR . 27404 1 127 128 LYS . 27404 1 128 129 ARG . 27404 1 129 130 LEU . 27404 1 130 131 VAL . 27404 1 131 132 LYS . 27404 1 132 133 VAL . 27404 1 133 134 THR . 27404 1 134 135 LYS . 27404 1 135 136 GLN . 27404 1 136 137 HIS . 27404 1 137 138 ASN . 27404 1 138 139 ASP . 27404 1 139 140 GLU . 27404 1 140 141 CYS . 27404 1 141 142 LYS . 27404 1 142 143 HIS . 27404 1 143 144 LEU . 27404 1 144 145 LEU . 27404 1 145 146 SER . 27404 1 146 147 LEU . 27404 1 147 148 MET . 27404 1 148 149 GLY . 27404 1 149 150 ILE . 27404 1 150 151 PRO . 27404 1 151 152 TYR . 27404 1 152 153 LEU . 27404 1 153 154 ASP . 27404 1 154 155 ALA . 27404 1 155 156 PRO . 27404 1 156 157 SER . 27404 1 157 158 GLU . 27404 1 158 159 ALA . 27404 1 159 160 GLU . 27404 1 160 161 ALA . 27404 1 161 162 SER . 27404 1 162 163 CYS . 27404 1 163 164 ALA . 27404 1 164 165 ALA . 27404 1 165 166 LEU . 27404 1 166 167 VAL . 27404 1 167 168 LYS . 27404 1 168 169 ALA . 27404 1 169 170 GLY . 27404 1 170 171 LYS . 27404 1 171 172 VAL . 27404 1 172 173 TYR . 27404 1 173 174 ALA . 27404 1 174 175 ALA . 27404 1 175 176 ALA . 27404 1 176 177 THR . 27404 1 177 178 GLU . 27404 1 178 179 ASP . 27404 1 179 180 MET . 27404 1 180 181 ASP . 27404 1 181 182 CYS . 27404 1 182 183 LEU . 27404 1 183 184 THR . 27404 1 184 185 PHE . 27404 1 185 186 GLY . 27404 1 186 187 SER . 27404 1 187 188 PRO . 27404 1 188 189 VAL . 27404 1 189 190 LEU . 27404 1 190 191 MET . 27404 1 191 192 ARG . 27404 1 192 193 HIS . 27404 1 193 194 LEU . 27404 1 194 195 THR . 27404 1 195 196 ALA . 27404 1 196 197 SER . 27404 1 197 198 GLU . 27404 1 198 199 ALA . 27404 1 199 200 LYS . 27404 1 200 201 LYS . 27404 1 201 202 LEU . 27404 1 202 203 PRO . 27404 1 203 204 ILE . 27404 1 204 205 GLN . 27404 1 205 206 GLU . 27404 1 206 207 PHE . 27404 1 207 208 HIS . 27404 1 208 209 LEU . 27404 1 209 210 SER . 27404 1 210 211 ARG . 27404 1 211 212 ILE . 27404 1 212 213 LEU . 27404 1 213 214 GLN . 27404 1 214 215 GLU . 27404 1 215 216 LEU . 27404 1 216 217 GLY . 27404 1 217 218 LEU . 27404 1 218 219 ASN . 27404 1 219 220 GLN . 27404 1 220 221 GLU . 27404 1 221 222 GLN . 27404 1 222 223 PHE . 27404 1 223 224 VAL . 27404 1 224 225 ASP . 27404 1 225 226 LEU . 27404 1 226 227 CYS . 27404 1 227 228 ILE . 27404 1 228 229 LEU . 27404 1 229 230 LEU . 27404 1 230 231 GLY . 27404 1 231 232 SER . 27404 1 232 233 ASP . 27404 1 233 234 TYR . 27404 1 234 235 CYS . 27404 1 235 236 GLU . 27404 1 236 237 SER . 27404 1 237 238 ILE . 27404 1 238 239 ARG . 27404 1 239 240 GLY . 27404 1 240 241 ILE . 27404 1 241 242 GLY . 27404 1 242 243 PRO . 27404 1 243 244 LYS . 27404 1 244 245 ARG . 27404 1 245 246 ALA . 27404 1 246 247 VAL . 27404 1 247 248 ASP . 27404 1 248 249 LEU . 27404 1 249 250 ILE . 27404 1 250 251 GLN . 27404 1 251 252 LYS . 27404 1 252 253 HIS . 27404 1 253 254 LYS . 27404 1 254 255 SER . 27404 1 255 256 ILE . 27404 1 256 257 GLU . 27404 1 257 258 GLU . 27404 1 258 259 ILE . 27404 1 259 260 VAL . 27404 1 260 261 ARG . 27404 1 261 262 ARG . 27404 1 262 263 LEU . 27404 1 263 264 ASP . 27404 1 264 265 PRO . 27404 1 265 266 ASN . 27404 1 266 267 LYS . 27404 1 267 268 TYR . 27404 1 268 269 PRO . 27404 1 269 270 VAL . 27404 1 270 271 PRO . 27404 1 271 272 GLU . 27404 1 272 273 ASN . 27404 1 273 274 TRP . 27404 1 274 275 LEU . 27404 1 275 276 HIS . 27404 1 276 277 LYS . 27404 1 277 278 GLU . 27404 1 278 279 ALA . 27404 1 279 280 HIS . 27404 1 280 281 GLN . 27404 1 281 282 LEU . 27404 1 282 283 PHE . 27404 1 283 284 LEU . 27404 1 284 285 GLU . 27404 1 285 286 PRO . 27404 1 286 287 GLU . 27404 1 287 288 VAL . 27404 1 288 289 LEU . 27404 1 289 290 ASP . 27404 1 290 291 PRO . 27404 1 291 292 GLU . 27404 1 292 293 SER . 27404 1 293 294 VAL . 27404 1 294 295 GLU . 27404 1 295 296 LEU . 27404 1 296 297 LYS . 27404 1 297 298 TRP . 27404 1 298 299 SER . 27404 1 299 300 GLU . 27404 1 300 301 PRO . 27404 1 301 302 ASN . 27404 1 302 303 GLU . 27404 1 303 304 GLU . 27404 1 304 305 GLU . 27404 1 305 306 LEU . 27404 1 306 307 ILE . 27404 1 307 308 LYS . 27404 1 308 309 PHE . 27404 1 309 310 MET . 27404 1 310 311 CYS . 27404 1 311 312 GLY . 27404 1 312 313 GLU . 27404 1 313 314 LYS . 27404 1 314 315 GLN . 27404 1 315 316 PHE . 27404 1 316 317 SER . 27404 1 317 318 GLU . 27404 1 318 319 GLU . 27404 1 319 320 ARG . 27404 1 320 321 ILE . 27404 1 321 322 ARG . 27404 1 322 323 SER . 27404 1 323 324 GLY . 27404 1 324 325 VAL . 27404 1 325 326 LYS . 27404 1 326 327 ARG . 27404 1 327 328 LEU . 27404 1 328 329 SER . 27404 1 329 330 LYS . 27404 1 330 331 SER . 27404 1 331 332 ARG . 27404 1 332 333 GLN . 27404 1 333 334 GLY . 27404 1 334 335 SER . 27404 1 335 336 THR . 27404 1 336 337 LEU . 27404 1 337 338 GLU . 27404 1 338 339 VAL . 27404 1 339 340 LEU . 27404 1 340 341 PHE . 27404 1 341 342 GLN . 27404 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 27404 1 . ILE 2 2 27404 1 . GLN 3 3 27404 1 . GLY 4 4 27404 1 . LEU 5 5 27404 1 . ALA 6 6 27404 1 . LYS 7 7 27404 1 . LEU 8 8 27404 1 . ILE 9 9 27404 1 . ALA 10 10 27404 1 . ASP 11 11 27404 1 . VAL 12 12 27404 1 . ALA 13 13 27404 1 . PRO 14 14 27404 1 . SER 15 15 27404 1 . ALA 16 16 27404 1 . ILE 17 17 27404 1 . ARG 18 18 27404 1 . GLU 19 19 27404 1 . ASN 20 20 27404 1 . ASP 21 21 27404 1 . ILE 22 22 27404 1 . LYS 23 23 27404 1 . SER 24 24 27404 1 . TYR 25 25 27404 1 . PHE 26 26 27404 1 . GLY 27 27 27404 1 . ARG 28 28 27404 1 . LYS 29 29 27404 1 . VAL 30 30 27404 1 . ALA 31 31 27404 1 . ILE 32 32 27404 1 . ASP 33 33 27404 1 . ALA 34 34 27404 1 . SER 35 35 27404 1 . MET 36 36 27404 1 . SER 37 37 27404 1 . ILE 38 38 27404 1 . TYR 39 39 27404 1 . GLN 40 40 27404 1 . PHE 41 41 27404 1 . LEU 42 42 27404 1 . ILE 43 43 27404 1 . ALA 44 44 27404 1 . VAL 45 45 27404 1 . ARG 46 46 27404 1 . GLN 47 47 27404 1 . GLY 48 48 27404 1 . GLY 49 49 27404 1 . ASP 50 50 27404 1 . VAL 51 51 27404 1 . LEU 52 52 27404 1 . GLN 53 53 27404 1 . ASN 54 54 27404 1 . GLU 55 55 27404 1 . GLU 56 56 27404 1 . GLY 57 57 27404 1 . GLU 58 58 27404 1 . THR 59 59 27404 1 . THR 60 60 27404 1 . SER 61 61 27404 1 . HIS 62 62 27404 1 . LEU 63 63 27404 1 . MET 64 64 27404 1 . GLY 65 65 27404 1 . MET 66 66 27404 1 . PHE 67 67 27404 1 . TYR 68 68 27404 1 . ARG 69 69 27404 1 . THR 70 70 27404 1 . ILE 71 71 27404 1 . ARG 72 72 27404 1 . MET 73 73 27404 1 . MET 74 74 27404 1 . GLU 75 75 27404 1 . ASN 76 76 27404 1 . GLY 77 77 27404 1 . ILE 78 78 27404 1 . LYS 79 79 27404 1 . PRO 80 80 27404 1 . VAL 81 81 27404 1 . TYR 82 82 27404 1 . VAL 83 83 27404 1 . PHE 84 84 27404 1 . ASP 85 85 27404 1 . GLY 86 86 27404 1 . LYS 87 87 27404 1 . PRO 88 88 27404 1 . PRO 89 89 27404 1 . GLN 90 90 27404 1 . LEU 91 91 27404 1 . ALA 92 92 27404 1 . SER 93 93 27404 1 . GLY 94 94 27404 1 . GLU 95 95 27404 1 . LEU 96 96 27404 1 . ALA 97 97 27404 1 . LYS 98 98 27404 1 . ARG 99 99 27404 1 . SER 100 100 27404 1 . GLU 101 101 27404 1 . ARG 102 102 27404 1 . ARG 103 103 27404 1 . ALA 104 104 27404 1 . GLU 105 105 27404 1 . ALA 106 106 27404 1 . GLU 107 107 27404 1 . LYS 108 108 27404 1 . GLN 109 109 27404 1 . LEU 110 110 27404 1 . GLN 111 111 27404 1 . GLN 112 112 27404 1 . ALA 113 113 27404 1 . GLN 114 114 27404 1 . ALA 115 115 27404 1 . ALA 116 116 27404 1 . GLY 117 117 27404 1 . ALA 118 118 27404 1 . GLU 119 119 27404 1 . GLN 120 120 27404 1 . GLU 121 121 27404 1 . VAL 122 122 27404 1 . GLU 123 123 27404 1 . LYS 124 124 27404 1 . PHE 125 125 27404 1 . THR 126 126 27404 1 . LYS 127 127 27404 1 . ARG 128 128 27404 1 . LEU 129 129 27404 1 . VAL 130 130 27404 1 . LYS 131 131 27404 1 . VAL 132 132 27404 1 . THR 133 133 27404 1 . LYS 134 134 27404 1 . GLN 135 135 27404 1 . HIS 136 136 27404 1 . ASN 137 137 27404 1 . ASP 138 138 27404 1 . GLU 139 139 27404 1 . CYS 140 140 27404 1 . LYS 141 141 27404 1 . HIS 142 142 27404 1 . LEU 143 143 27404 1 . LEU 144 144 27404 1 . SER 145 145 27404 1 . LEU 146 146 27404 1 . MET 147 147 27404 1 . GLY 148 148 27404 1 . ILE 149 149 27404 1 . PRO 150 150 27404 1 . TYR 151 151 27404 1 . LEU 152 152 27404 1 . ASP 153 153 27404 1 . ALA 154 154 27404 1 . PRO 155 155 27404 1 . SER 156 156 27404 1 . GLU 157 157 27404 1 . ALA 158 158 27404 1 . GLU 159 159 27404 1 . ALA 160 160 27404 1 . SER 161 161 27404 1 . CYS 162 162 27404 1 . ALA 163 163 27404 1 . ALA 164 164 27404 1 . LEU 165 165 27404 1 . VAL 166 166 27404 1 . LYS 167 167 27404 1 . ALA 168 168 27404 1 . GLY 169 169 27404 1 . LYS 170 170 27404 1 . VAL 171 171 27404 1 . TYR 172 172 27404 1 . ALA 173 173 27404 1 . ALA 174 174 27404 1 . ALA 175 175 27404 1 . THR 176 176 27404 1 . GLU 177 177 27404 1 . ASP 178 178 27404 1 . MET 179 179 27404 1 . ASP 180 180 27404 1 . CYS 181 181 27404 1 . LEU 182 182 27404 1 . THR 183 183 27404 1 . PHE 184 184 27404 1 . GLY 185 185 27404 1 . SER 186 186 27404 1 . PRO 187 187 27404 1 . VAL 188 188 27404 1 . LEU 189 189 27404 1 . MET 190 190 27404 1 . ARG 191 191 27404 1 . HIS 192 192 27404 1 . LEU 193 193 27404 1 . THR 194 194 27404 1 . ALA 195 195 27404 1 . SER 196 196 27404 1 . GLU 197 197 27404 1 . ALA 198 198 27404 1 . LYS 199 199 27404 1 . LYS 200 200 27404 1 . LEU 201 201 27404 1 . PRO 202 202 27404 1 . ILE 203 203 27404 1 . GLN 204 204 27404 1 . GLU 205 205 27404 1 . PHE 206 206 27404 1 . HIS 207 207 27404 1 . LEU 208 208 27404 1 . SER 209 209 27404 1 . ARG 210 210 27404 1 . ILE 211 211 27404 1 . LEU 212 212 27404 1 . GLN 213 213 27404 1 . GLU 214 214 27404 1 . LEU 215 215 27404 1 . GLY 216 216 27404 1 . LEU 217 217 27404 1 . ASN 218 218 27404 1 . GLN 219 219 27404 1 . GLU 220 220 27404 1 . GLN 221 221 27404 1 . PHE 222 222 27404 1 . VAL 223 223 27404 1 . ASP 224 224 27404 1 . LEU 225 225 27404 1 . CYS 226 226 27404 1 . ILE 227 227 27404 1 . LEU 228 228 27404 1 . LEU 229 229 27404 1 . GLY 230 230 27404 1 . SER 231 231 27404 1 . ASP 232 232 27404 1 . TYR 233 233 27404 1 . CYS 234 234 27404 1 . GLU 235 235 27404 1 . SER 236 236 27404 1 . ILE 237 237 27404 1 . ARG 238 238 27404 1 . GLY 239 239 27404 1 . ILE 240 240 27404 1 . GLY 241 241 27404 1 . PRO 242 242 27404 1 . LYS 243 243 27404 1 . ARG 244 244 27404 1 . ALA 245 245 27404 1 . VAL 246 246 27404 1 . ASP 247 247 27404 1 . LEU 248 248 27404 1 . ILE 249 249 27404 1 . GLN 250 250 27404 1 . LYS 251 251 27404 1 . HIS 252 252 27404 1 . LYS 253 253 27404 1 . SER 254 254 27404 1 . ILE 255 255 27404 1 . GLU 256 256 27404 1 . GLU 257 257 27404 1 . ILE 258 258 27404 1 . VAL 259 259 27404 1 . ARG 260 260 27404 1 . ARG 261 261 27404 1 . LEU 262 262 27404 1 . ASP 263 263 27404 1 . PRO 264 264 27404 1 . ASN 265 265 27404 1 . LYS 266 266 27404 1 . TYR 267 267 27404 1 . PRO 268 268 27404 1 . VAL 269 269 27404 1 . PRO 270 270 27404 1 . GLU 271 271 27404 1 . ASN 272 272 27404 1 . TRP 273 273 27404 1 . LEU 274 274 27404 1 . HIS 275 275 27404 1 . LYS 276 276 27404 1 . GLU 277 277 27404 1 . ALA 278 278 27404 1 . HIS 279 279 27404 1 . GLN 280 280 27404 1 . LEU 281 281 27404 1 . PHE 282 282 27404 1 . LEU 283 283 27404 1 . GLU 284 284 27404 1 . PRO 285 285 27404 1 . GLU 286 286 27404 1 . VAL 287 287 27404 1 . LEU 288 288 27404 1 . ASP 289 289 27404 1 . PRO 290 290 27404 1 . GLU 291 291 27404 1 . SER 292 292 27404 1 . VAL 293 293 27404 1 . GLU 294 294 27404 1 . LEU 295 295 27404 1 . LYS 296 296 27404 1 . TRP 297 297 27404 1 . SER 298 298 27404 1 . GLU 299 299 27404 1 . PRO 300 300 27404 1 . ASN 301 301 27404 1 . GLU 302 302 27404 1 . GLU 303 303 27404 1 . GLU 304 304 27404 1 . LEU 305 305 27404 1 . ILE 306 306 27404 1 . LYS 307 307 27404 1 . PHE 308 308 27404 1 . MET 309 309 27404 1 . CYS 310 310 27404 1 . GLY 311 311 27404 1 . GLU 312 312 27404 1 . LYS 313 313 27404 1 . GLN 314 314 27404 1 . PHE 315 315 27404 1 . SER 316 316 27404 1 . GLU 317 317 27404 1 . GLU 318 318 27404 1 . ARG 319 319 27404 1 . ILE 320 320 27404 1 . ARG 321 321 27404 1 . SER 322 322 27404 1 . GLY 323 323 27404 1 . VAL 324 324 27404 1 . LYS 325 325 27404 1 . ARG 326 326 27404 1 . LEU 327 327 27404 1 . SER 328 328 27404 1 . LYS 329 329 27404 1 . SER 330 330 27404 1 . ARG 331 331 27404 1 . GLN 332 332 27404 1 . GLY 333 333 27404 1 . SER 334 334 27404 1 . THR 335 335 27404 1 . LEU 336 336 27404 1 . GLU 337 337 27404 1 . VAL 338 338 27404 1 . LEU 339 339 27404 1 . PHE 340 340 27404 1 . GLN 341 341 27404 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27404 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 27404 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27404 2 CA 'Three letter code' 27404 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 27404 2 stop_ save_ save_dual-hairpin_DNA_substrate _Entity.Sf_category entity _Entity.Sf_framecode dual-hairpin_DNA_substrate _Entity.Entry_ID 27404 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name dual-hairpin_DNA_substrate _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGAAAGGCAGAGCGCTAGCT CTGCCTTTCGAGCGAAGCTC C ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12611.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Synthetic oligonucleotide with sequence: 5'- TGA AAG GCA GAG CGC TAG CTC TGC CTT TCG AGC GAA GCT CC -3' ; _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 . DT . 27404 3 2 . DG . 27404 3 3 . DA . 27404 3 4 . DA . 27404 3 5 . DA . 27404 3 6 . DG . 27404 3 7 . DG . 27404 3 8 . DC . 27404 3 9 . DA . 27404 3 10 . DG . 27404 3 11 . DA . 27404 3 12 . DG . 27404 3 13 . DC . 27404 3 14 . DG . 27404 3 15 . DC . 27404 3 16 . DT . 27404 3 17 . DA . 27404 3 18 . DG . 27404 3 19 . DC . 27404 3 20 . DT . 27404 3 21 . DC . 27404 3 22 . DT . 27404 3 23 . DG . 27404 3 24 . DC . 27404 3 25 . DC . 27404 3 26 . DT . 27404 3 27 . DT . 27404 3 28 . DT . 27404 3 29 . DC . 27404 3 30 . DG . 27404 3 31 . DA . 27404 3 32 . DG . 27404 3 33 . DC . 27404 3 34 . DG . 27404 3 35 . DA . 27404 3 36 . DA . 27404 3 37 . DG . 27404 3 38 . DC . 27404 3 39 . DT . 27404 3 40 . DC . 27404 3 41 . DC . 27404 3 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 . DT 1 1 27404 3 . DG 2 2 27404 3 . DA 3 3 27404 3 . DA 4 4 27404 3 . DA 5 5 27404 3 . DG 6 6 27404 3 . DG 7 7 27404 3 . DC 8 8 27404 3 . DA 9 9 27404 3 . DG 10 10 27404 3 . DA 11 11 27404 3 . DG 12 12 27404 3 . DC 13 13 27404 3 . DG 14 14 27404 3 . DC 15 15 27404 3 . DT 16 16 27404 3 . DA 17 17 27404 3 . DG 18 18 27404 3 . DC 19 19 27404 3 . DT 20 20 27404 3 . DC 21 21 27404 3 . DT 22 22 27404 3 . DG 23 23 27404 3 . DC 24 24 27404 3 . DC 25 25 27404 3 . DT 26 26 27404 3 . DT 27 27 27404 3 . DT 28 28 27404 3 . DC 29 29 27404 3 . DG 30 30 27404 3 . DA 31 31 27404 3 . DG 32 32 27404 3 . DC 33 33 27404 3 . DG 34 34 27404 3 . DA 35 35 27404 3 . DA 36 36 27404 3 . DG 37 37 27404 3 . DC 38 38 27404 3 . DT 39 39 27404 3 . DC 40 40 27404 3 . DC 41 41 27404 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27404 _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 $hFEN1-K93A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27404 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27404 _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 $hFEN1-K93A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)-RILP . . . . . pET-29b . . . 27404 1 2 3 $dual-hairpin_DNA_substrate . 'chemical synthesis' . . . . . . . . . . . . . . . . 27404 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 27404 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27404 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27404 CA [Ca++] SMILES CACTVS 3.341 27404 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27404 CA [Ca+2] SMILES ACDLabs 10.04 27404 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27404 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27404 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 27404 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27404 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27404 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27404 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 hFEN1-K93A '[U-100% 13C; U-100% 15N; U-80% 2H]' . . 1 $hFEN1-K93A . . 0.5 . . mM . . . . 27404 1 2 HEPES 'natural abundance' . . . . . . 10 . . mM . . . . 27404 1 3 'potassium chloride' 'natural abundance' . . . . . . 6 . . mM . . . . 27404 1 4 'sodium azide' 'natural abundance' . . . . . . 4 . . mM . . . . 27404 1 5 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 27404 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27404 1 7 TSP '[U-99% 2H]' . . . . . . 0.05 . . mM . . . . 27404 1 8 beta-mercaptoethanol 'natural abundance' . . . . . . 100 . . mM . . . . 27404 1 9 'calcium chloride' 'natural abundance' . . . . . . 8 . . mM . . . . 27404 1 10 'dual-hairpin DNA substrate' 'natural abundance' . . 3 $dual-hairpin_DNA_substrate . . 0.55 . . mM . . . . 27404 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 27404 _Sample_condition_list.ID 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' 60 . mM 27404 1 pH 7.5 . pH 27404 1 pressure 1 . atm 27404 1 temperature 298 . K 27404 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27404 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27404 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27404 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 27404 _Software.ID 2 _Software.Type . _Software.Name Felix _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 27404 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27404 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 27404 _Software.ID 3 _Software.Type . _Software.Name CCPN_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27404 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27404 3 'data analysis' 27404 3 'peak picking' 27404 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27404 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27404 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 27404 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27404 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 2 '3D TROSY-HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 3 '3D TROSY-HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 4 '3D TROSY-HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 5 '3D TROSY-HN(CO)CACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 6 '3D TROSY-HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 7 '3D TROSY-HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27404 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27404 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27404 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27404 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27404 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27404 _Assigned_chem_shift_list.ID 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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.05 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 'TROSY offset: amide protons; amide nitrogens.' _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 TROSY' . . . 27404 1 2 '3D TROSY-HNCA' . . . 27404 1 3 '3D TROSY-HN(CO)CA' . . . 27404 1 4 '3D TROSY-HNCACB' . . . 27404 1 5 '3D TROSY-HN(CO)CACB' . . . 27404 1 6 '3D TROSY-HN(CA)CO' . . . 27404 1 7 '3D TROSY-HNCO' . . . 27404 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 $TOPSPIN . . 27404 1 2 $Felix . . 27404 1 3 $CCPN_Analysis . . 27404 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 7 7 LYS H H 1 8.072 0.005 . 1 . . . . . 8 LYS H . 27404 1 2 . 1 1 7 7 LYS CA C 13 58.354 0.018 . 1 . . . . . 8 LYS CA . 27404 1 3 . 1 1 7 7 LYS CB C 13 31.074 0.148 . 1 . . . . . 8 LYS CB . 27404 1 4 . 1 1 7 7 LYS N N 15 120.496 0.147 . 1 . . . . . 8 LYS N . 27404 1 5 . 1 1 8 8 LEU H H 1 7.865 0.005 . 1 . . . . . 9 LEU H . 27404 1 6 . 1 1 8 8 LEU CA C 13 57.869 0.021 . 1 . . . . . 9 LEU CA . 27404 1 7 . 1 1 8 8 LEU CB C 13 41.355 0.000 . 1 . . . . . 9 LEU CB . 27404 1 8 . 1 1 8 8 LEU N N 15 120.637 0.043 . 1 . . . . . 9 LEU N . 27404 1 9 . 1 1 9 9 ILE H H 1 8.537 0.004 . 1 . . . . . 10 ILE H . 27404 1 10 . 1 1 9 9 ILE CA C 13 64.625 0.024 . 1 . . . . . 10 ILE CA . 27404 1 11 . 1 1 9 9 ILE CB C 13 36.767 0.000 . 1 . . . . . 10 ILE CB . 27404 1 12 . 1 1 9 9 ILE N N 15 118.523 0.100 . 1 . . . . . 10 ILE N . 27404 1 13 . 1 1 10 10 ALA H H 1 7.639 0.004 . 1 . . . . . 11 ALA H . 27404 1 14 . 1 1 10 10 ALA C C 13 178.345 0.014 . 1 . . . . . 11 ALA C . 27404 1 15 . 1 1 10 10 ALA CA C 13 54.855 0.013 . 1 . . . . . 11 ALA CA . 27404 1 16 . 1 1 10 10 ALA CB C 13 17.170 0.000 . 1 . . . . . 11 ALA CB . 27404 1 17 . 1 1 10 10 ALA N N 15 120.371 0.082 . 1 . . . . . 11 ALA N . 27404 1 18 . 1 1 11 11 ASP H H 1 7.858 0.006 . 1 . . . . . 12 ASP H . 27404 1 19 . 1 1 11 11 ASP CA C 13 56.340 0.039 . 1 . . . . . 12 ASP CA . 27404 1 20 . 1 1 11 11 ASP CB C 13 41.553 0.000 . 1 . . . . . 12 ASP CB . 27404 1 21 . 1 1 11 11 ASP N N 15 116.420 0.163 . 1 . . . . . 12 ASP N . 27404 1 22 . 1 1 12 12 VAL H H 1 8.501 0.002 . 1 . . . . . 13 VAL H . 27404 1 23 . 1 1 12 12 VAL CA C 13 61.541 0.005 . 1 . . . . . 13 VAL CA . 27404 1 24 . 1 1 12 12 VAL N N 15 112.341 0.094 . 1 . . . . . 13 VAL N . 27404 1 25 . 1 1 13 13 ALA H H 1 8.832 0.002 . 1 . . . . . 14 ALA H . 27404 1 26 . 1 1 13 13 ALA CA C 13 49.760 0.000 . 1 . . . . . 14 ALA CA . 27404 1 27 . 1 1 13 13 ALA CB C 13 18.746 0.000 . 1 . . . . . 14 ALA CB . 27404 1 28 . 1 1 13 13 ALA N N 15 125.494 0.132 . 1 . . . . . 14 ALA N . 27404 1 29 . 1 1 15 15 SER H H 1 8.132 0.003 . 1 . . . . . 16 SER H . 27404 1 30 . 1 1 15 15 SER CA C 13 59.799 0.006 . 1 . . . . . 16 SER CA . 27404 1 31 . 1 1 15 15 SER CB C 13 61.977 0.082 . 1 . . . . . 16 SER CB . 27404 1 32 . 1 1 15 15 SER N N 15 113.241 0.089 . 1 . . . . . 16 SER N . 27404 1 33 . 1 1 16 16 ALA H H 1 8.343 0.002 . 1 . . . . . 17 ALA H . 27404 1 34 . 1 1 16 16 ALA CA C 13 52.315 0.053 . 1 . . . . . 17 ALA CA . 27404 1 35 . 1 1 16 16 ALA CB C 13 20.440 0.100 . 1 . . . . . 17 ALA CB . 27404 1 36 . 1 1 16 16 ALA N N 15 124.238 0.056 . 1 . . . . . 17 ALA N . 27404 1 37 . 1 1 17 17 ILE H H 1 7.308 0.003 . 1 . . . . . 18 ILE H . 27404 1 38 . 1 1 17 17 ILE CA C 13 59.394 0.005 . 1 . . . . . 18 ILE CA . 27404 1 39 . 1 1 17 17 ILE CB C 13 38.637 0.037 . 1 . . . . . 18 ILE CB . 27404 1 40 . 1 1 17 17 ILE N N 15 117.733 0.091 . 1 . . . . . 18 ILE N . 27404 1 41 . 1 1 18 18 ARG H H 1 8.853 0.002 . 1 . . . . . 19 ARG H . 27404 1 42 . 1 1 18 18 ARG C C 13 174.641 0.013 . 1 . . . . . 19 ARG C . 27404 1 43 . 1 1 18 18 ARG CA C 13 53.514 0.023 . 1 . . . . . 19 ARG CA . 27404 1 44 . 1 1 18 18 ARG CB C 13 32.164 0.030 . 1 . . . . . 19 ARG CB . 27404 1 45 . 1 1 18 18 ARG N N 15 126.227 0.053 . 1 . . . . . 19 ARG N . 27404 1 46 . 1 1 19 19 GLU H H 1 8.363 0.004 . 1 . . . . . 20 GLU H . 27404 1 47 . 1 1 19 19 GLU C C 13 175.830 0.020 . 1 . . . . . 20 GLU C . 27404 1 48 . 1 1 19 19 GLU CA C 13 54.371 0.021 . 1 . . . . . 20 GLU CA . 27404 1 49 . 1 1 19 19 GLU CB C 13 30.259 0.064 . 1 . . . . . 20 GLU CB . 27404 1 50 . 1 1 19 19 GLU N N 15 123.138 0.050 . 1 . . . . . 20 GLU N . 27404 1 51 . 1 1 20 20 ASN H H 1 8.800 0.003 . 1 . . . . . 21 ASN H . 27404 1 52 . 1 1 20 20 ASN C C 13 173.895 0.001 . 1 . . . . . 21 ASN C . 27404 1 53 . 1 1 20 20 ASN CA C 13 51.365 0.075 . 1 . . . . . 21 ASN CA . 27404 1 54 . 1 1 20 20 ASN CB C 13 43.140 0.083 . 1 . . . . . 21 ASN CB . 27404 1 55 . 1 1 20 20 ASN N N 15 122.130 0.077 . 1 . . . . . 21 ASN N . 27404 1 56 . 1 1 21 21 ASP H H 1 8.493 0.004 . 1 . . . . . 22 ASP H . 27404 1 57 . 1 1 21 21 ASP CA C 13 53.071 0.015 . 1 . . . . . 22 ASP CA . 27404 1 58 . 1 1 21 21 ASP CB C 13 42.895 0.000 . 1 . . . . . 22 ASP CB . 27404 1 59 . 1 1 21 21 ASP N N 15 119.995 0.086 . 1 . . . . . 22 ASP N . 27404 1 60 . 1 1 24 24 SER H H 1 7.810 0.003 . 1 . . . . . 25 SER H . 27404 1 61 . 1 1 24 24 SER CA C 13 60.342 0.038 . 1 . . . . . 25 SER CA . 27404 1 62 . 1 1 24 24 SER CB C 13 62.648 0.142 . 1 . . . . . 25 SER CB . 27404 1 63 . 1 1 24 24 SER N N 15 115.267 0.041 . 1 . . . . . 25 SER N . 27404 1 64 . 1 1 25 25 TYR H H 1 7.672 0.002 . 1 . . . . . 26 TYR H . 27404 1 65 . 1 1 25 25 TYR CA C 13 58.284 0.005 . 1 . . . . . 26 TYR CA . 27404 1 66 . 1 1 25 25 TYR CB C 13 37.320 0.099 . 1 . . . . . 26 TYR CB . 27404 1 67 . 1 1 25 25 TYR N N 15 119.162 0.096 . 1 . . . . . 26 TYR N . 27404 1 68 . 1 1 26 26 PHE H H 1 7.044 0.005 . 1 . . . . . 27 PHE H . 27404 1 69 . 1 1 26 26 PHE C C 13 177.183 0.015 . 1 . . . . . 27 PHE C . 27404 1 70 . 1 1 26 26 PHE CA C 13 60.544 0.001 . 1 . . . . . 27 PHE CA . 27404 1 71 . 1 1 26 26 PHE CB C 13 38.327 0.069 . 1 . . . . . 27 PHE CB . 27404 1 72 . 1 1 26 26 PHE N N 15 120.969 0.051 . 1 . . . . . 27 PHE N . 27404 1 73 . 1 1 27 27 GLY H H 1 8.407 0.001 . 1 . . . . . 28 GLY H . 27404 1 74 . 1 1 27 27 GLY C C 13 174.309 0.004 . 1 . . . . . 28 GLY C . 27404 1 75 . 1 1 27 27 GLY CA C 13 44.610 0.029 . 1 . . . . . 28 GLY CA . 27404 1 76 . 1 1 27 27 GLY N N 15 117.881 0.110 . 1 . . . . . 28 GLY N . 27404 1 77 . 1 1 28 28 ARG H H 1 7.930 0.003 . 1 . . . . . 29 ARG H . 27404 1 78 . 1 1 28 28 ARG C C 13 175.017 0.018 . 1 . . . . . 29 ARG C . 27404 1 79 . 1 1 28 28 ARG CA C 13 54.056 0.041 . 1 . . . . . 29 ARG CA . 27404 1 80 . 1 1 28 28 ARG CB C 13 29.695 0.048 . 1 . . . . . 29 ARG CB . 27404 1 81 . 1 1 28 28 ARG N N 15 119.232 0.093 . 1 . . . . . 29 ARG N . 27404 1 82 . 1 1 29 29 LYS H H 1 8.469 0.002 . 1 . . . . . 30 LYS H . 27404 1 83 . 1 1 29 29 LYS CA C 13 54.187 0.000 . 1 . . . . . 30 LYS CA . 27404 1 84 . 1 1 29 29 LYS CB C 13 34.188 0.000 . 1 . . . . . 30 LYS CB . 27404 1 85 . 1 1 29 29 LYS N N 15 121.603 0.064 . 1 . . . . . 30 LYS N . 27404 1 86 . 1 1 85 85 ASP H H 1 9.044 0.004 . 1 . . . . . 86 ASP H . 27404 1 87 . 1 1 85 85 ASP CA C 13 55.253 0.030 . 1 . . . . . 86 ASP CA . 27404 1 88 . 1 1 85 85 ASP CB C 13 42.258 0.180 . 1 . . . . . 86 ASP CB . 27404 1 89 . 1 1 85 85 ASP N N 15 122.231 0.054 . 1 . . . . . 86 ASP N . 27404 1 90 . 1 1 86 86 GLY H H 1 8.599 0.002 . 1 . . . . . 87 GLY H . 27404 1 91 . 1 1 86 86 GLY C C 13 173.729 0.001 . 1 . . . . . 87 GLY C . 27404 1 92 . 1 1 86 86 GLY CA C 13 44.183 0.009 . 1 . . . . . 87 GLY CA . 27404 1 93 . 1 1 86 86 GLY N N 15 112.721 0.041 . 1 . . . . . 87 GLY N . 27404 1 94 . 1 1 87 87 LYS H H 1 7.640 0.003 . 1 . . . . . 88 LYS H . 27404 1 95 . 1 1 87 87 LYS C C 13 174.288 0.000 . 1 . . . . . 88 LYS C . 27404 1 96 . 1 1 87 87 LYS CA C 13 53.938 0.000 . 1 . . . . . 88 LYS CA . 27404 1 97 . 1 1 87 87 LYS CB C 13 31.568 0.000 . 1 . . . . . 88 LYS CB . 27404 1 98 . 1 1 87 87 LYS N N 15 128.128 0.054 . 1 . . . . . 88 LYS N . 27404 1 99 . 1 1 106 106 ALA H H 1 7.953 0.002 . 1 . . . . . 107 ALA H . 27404 1 100 . 1 1 106 106 ALA CA C 13 54.661 0.037 . 1 . . . . . 107 ALA CA . 27404 1 101 . 1 1 106 106 ALA CB C 13 17.185 0.053 . 1 . . . . . 107 ALA CB . 27404 1 102 . 1 1 106 106 ALA N N 15 123.068 0.101 . 1 . . . . . 107 ALA N . 27404 1 103 . 1 1 107 107 GLU H H 1 8.312 0.007 . 1 . . . . . 108 GLU H . 27404 1 104 . 1 1 107 107 GLU N N 15 119.112 0.144 . 1 . . . . . 108 GLU N . 27404 1 105 . 1 1 145 145 SER H H 1 8.298 0.008 . 1 . . . . . 146 SER H . 27404 1 106 . 1 1 145 145 SER CA C 13 61.139 0.000 . 1 . . . . . 146 SER CA . 27404 1 107 . 1 1 145 145 SER CB C 13 62.420 0.000 . 1 . . . . . 146 SER CB . 27404 1 108 . 1 1 145 145 SER N N 15 114.887 0.126 . 1 . . . . . 146 SER N . 27404 1 109 . 1 1 148 148 GLY H H 1 7.561 0.003 . 1 . . . . . 149 GLY H . 27404 1 110 . 1 1 148 148 GLY C C 13 173.882 0.000 . 1 . . . . . 149 GLY C . 27404 1 111 . 1 1 148 148 GLY CA C 13 45.167 0.056 . 1 . . . . . 149 GLY CA . 27404 1 112 . 1 1 148 148 GLY N N 15 105.981 0.044 . 1 . . . . . 149 GLY N . 27404 1 113 . 1 1 151 151 TYR H H 1 7.369 0.002 . 1 . . . . . 152 TYR H . 27404 1 114 . 1 1 151 151 TYR C C 13 173.611 0.032 . 1 . . . . . 152 TYR C . 27404 1 115 . 1 1 151 151 TYR CA C 13 54.620 0.012 . 1 . . . . . 152 TYR CA . 27404 1 116 . 1 1 151 151 TYR CB C 13 41.779 0.000 . 1 . . . . . 152 TYR CB . 27404 1 117 . 1 1 151 151 TYR N N 15 113.473 0.078 . 1 . . . . . 152 TYR N . 27404 1 118 . 1 1 152 152 LEU H H 1 9.116 0.004 . 1 . . . . . 153 LEU H . 27404 1 119 . 1 1 152 152 LEU CA C 13 52.348 0.055 . 1 . . . . . 153 LEU CA . 27404 1 120 . 1 1 152 152 LEU N N 15 119.853 0.031 . 1 . . . . . 153 LEU N . 27404 1 121 . 1 1 153 153 ASP H H 1 8.770 0.002 . 1 . . . . . 154 ASP H . 27404 1 122 . 1 1 153 153 ASP CA C 13 53.503 0.027 . 1 . . . . . 154 ASP CA . 27404 1 123 . 1 1 153 153 ASP CB C 13 41.068 0.081 . 1 . . . . . 154 ASP CB . 27404 1 124 . 1 1 153 153 ASP N N 15 123.746 0.053 . 1 . . . . . 154 ASP N . 27404 1 125 . 1 1 154 154 ALA H H 1 8.949 0.004 . 1 . . . . . 155 ALA H . 27404 1 126 . 1 1 154 154 ALA CA C 13 49.597 0.008 . 1 . . . . . 155 ALA CA . 27404 1 127 . 1 1 154 154 ALA CB C 13 17.422 0.000 . 1 . . . . . 155 ALA CB . 27404 1 128 . 1 1 154 154 ALA N N 15 127.580 0.064 . 1 . . . . . 155 ALA N . 27404 1 129 . 1 1 156 156 SER H H 1 6.513 0.006 . 1 . . . . . 157 SER H . 27404 1 130 . 1 1 156 156 SER CA C 13 55.676 0.022 . 1 . . . . . 157 SER CA . 27404 1 131 . 1 1 156 156 SER CB C 13 61.697 0.022 . 1 . . . . . 157 SER CB . 27404 1 132 . 1 1 156 156 SER N N 15 114.061 0.094 . 1 . . . . . 157 SER N . 27404 1 133 . 1 1 157 157 GLU H H 1 8.194 0.004 . 1 . . . . . 158 GLU H . 27404 1 134 . 1 1 157 157 GLU CA C 13 56.025 0.000 . 1 . . . . . 158 GLU CA . 27404 1 135 . 1 1 157 157 GLU N N 15 124.356 0.108 . 1 . . . . . 158 GLU N . 27404 1 136 . 1 1 163 163 ALA H H 1 7.419 0.004 . 1 . . . . . 164 ALA H . 27404 1 137 . 1 1 163 163 ALA C C 13 178.780 0.013 . 1 . . . . . 164 ALA C . 27404 1 138 . 1 1 163 163 ALA CA C 13 54.848 0.038 . 1 . . . . . 164 ALA CA . 27404 1 139 . 1 1 163 163 ALA CB C 13 17.692 0.129 . 1 . . . . . 164 ALA CB . 27404 1 140 . 1 1 163 163 ALA N N 15 119.892 0.090 . 1 . . . . . 164 ALA N . 27404 1 141 . 1 1 164 164 ALA H H 1 7.494 0.002 . 1 . . . . . 165 ALA H . 27404 1 142 . 1 1 164 164 ALA C C 13 180.193 0.038 . 1 . . . . . 165 ALA C . 27404 1 143 . 1 1 164 164 ALA CA C 13 54.795 0.061 . 1 . . . . . 165 ALA CA . 27404 1 144 . 1 1 164 164 ALA CB C 13 16.945 0.000 . 1 . . . . . 165 ALA CB . 27404 1 145 . 1 1 164 164 ALA N N 15 120.020 0.082 . 1 . . . . . 165 ALA N . 27404 1 146 . 1 1 165 165 LEU H H 1 7.743 0.005 . 1 . . . . . 166 LEU H . 27404 1 147 . 1 1 165 165 LEU CA C 13 57.903 0.030 . 1 . . . . . 166 LEU CA . 27404 1 148 . 1 1 165 165 LEU N N 15 118.102 0.038 . 1 . . . . . 166 LEU N . 27404 1 149 . 1 1 166 166 VAL H H 1 7.539 0.003 . 1 . . . . . 167 VAL H . 27404 1 150 . 1 1 166 166 VAL CA C 13 64.355 0.035 . 1 . . . . . 167 VAL CA . 27404 1 151 . 1 1 166 166 VAL N N 15 120.739 0.099 . 1 . . . . . 167 VAL N . 27404 1 152 . 1 1 167 167 LYS H H 1 8.613 0.004 . 1 . . . . . 168 LYS H . 27404 1 153 . 1 1 167 167 LYS CA C 13 59.930 0.030 . 1 . . . . . 168 LYS CA . 27404 1 154 . 1 1 167 167 LYS CB C 13 32.265 0.128 . 1 . . . . . 168 LYS CB . 27404 1 155 . 1 1 167 167 LYS N N 15 122.691 0.055 . 1 . . . . . 168 LYS N . 27404 1 156 . 1 1 168 168 ALA H H 1 7.403 0.008 . 1 . . . . . 169 ALA H . 27404 1 157 . 1 1 168 168 ALA CA C 13 51.474 0.089 . 1 . . . . . 169 ALA CA . 27404 1 158 . 1 1 168 168 ALA CB C 13 19.482 0.000 . 1 . . . . . 169 ALA CB . 27404 1 159 . 1 1 168 168 ALA N N 15 116.190 0.092 . 1 . . . . . 169 ALA N . 27404 1 160 . 1 1 169 169 GLY H H 1 8.003 0.003 . 1 . . . . . 170 GLY H . 27404 1 161 . 1 1 169 169 GLY C C 13 175.085 0.024 . 1 . . . . . 170 GLY C . 27404 1 162 . 1 1 169 169 GLY CA C 13 45.353 0.032 . 1 . . . . . 170 GLY CA . 27404 1 163 . 1 1 169 169 GLY N N 15 107.538 0.146 . 1 . . . . . 170 GLY N . 27404 1 164 . 1 1 170 170 LYS H H 1 8.075 0.005 . 1 . . . . . 171 LYS H . 27404 1 165 . 1 1 170 170 LYS CA C 13 55.406 0.051 . 1 . . . . . 171 LYS CA . 27404 1 166 . 1 1 170 170 LYS CB C 13 31.925 0.025 . 1 . . . . . 171 LYS CB . 27404 1 167 . 1 1 170 170 LYS N N 15 116.637 0.108 . 1 . . . . . 171 LYS N . 27404 1 168 . 1 1 171 171 VAL H H 1 6.975 0.009 . 1 . . . . . 172 VAL H . 27404 1 169 . 1 1 171 171 VAL CA C 13 57.841 0.048 . 1 . . . . . 172 VAL CA . 27404 1 170 . 1 1 171 171 VAL CB C 13 33.381 0.011 . 1 . . . . . 172 VAL CB . 27404 1 171 . 1 1 171 171 VAL N N 15 104.680 0.161 . 1 . . . . . 172 VAL N . 27404 1 172 . 1 1 172 172 TYR H H 1 8.756 0.002 . 1 . . . . . 173 TYR H . 27404 1 173 . 1 1 172 172 TYR CA C 13 59.542 0.064 . 1 . . . . . 173 TYR CA . 27404 1 174 . 1 1 172 172 TYR CB C 13 39.350 0.000 . 1 . . . . . 173 TYR CB . 27404 1 175 . 1 1 172 172 TYR N N 15 120.942 0.094 . 1 . . . . . 173 TYR N . 27404 1 176 . 1 1 173 173 ALA H H 1 6.835 0.005 . 1 . . . . . 174 ALA H . 27404 1 177 . 1 1 173 173 ALA CA C 13 50.818 0.003 . 1 . . . . . 174 ALA CA . 27404 1 178 . 1 1 173 173 ALA N N 15 109.900 0.078 . 1 . . . . . 174 ALA N . 27404 1 179 . 1 1 174 174 ALA H H 1 6.804 0.002 . 1 . . . . . 175 ALA H . 27404 1 180 . 1 1 174 174 ALA CA C 13 49.012 0.064 . 1 . . . . . 175 ALA CA . 27404 1 181 . 1 1 174 174 ALA CB C 13 21.865 0.020 . 1 . . . . . 175 ALA CB . 27404 1 182 . 1 1 174 174 ALA N N 15 122.319 0.040 . 1 . . . . . 175 ALA N . 27404 1 183 . 1 1 175 175 ALA H H 1 9.350 0.002 . 1 . . . . . 176 ALA H . 27404 1 184 . 1 1 175 175 ALA CA C 13 50.214 0.000 . 1 . . . . . 176 ALA CA . 27404 1 185 . 1 1 175 175 ALA CB C 13 19.869 0.000 . 1 . . . . . 176 ALA CB . 27404 1 186 . 1 1 175 175 ALA N N 15 127.103 0.075 . 1 . . . . . 176 ALA N . 27404 1 187 . 1 1 188 188 VAL H H 1 6.565 0.005 . 1 . . . . . 189 VAL H . 27404 1 188 . 1 1 188 188 VAL CA C 13 60.622 0.073 . 1 . . . . . 189 VAL CA . 27404 1 189 . 1 1 188 188 VAL CB C 13 34.733 0.000 . 1 . . . . . 189 VAL CB . 27404 1 190 . 1 1 188 188 VAL N N 15 110.921 0.113 . 1 . . . . . 189 VAL N . 27404 1 191 . 1 1 189 189 LEU H H 1 8.587 0.003 . 1 . . . . . 190 LEU H . 27404 1 192 . 1 1 189 189 LEU CA C 13 52.683 0.014 . 1 . . . . . 190 LEU CA . 27404 1 193 . 1 1 189 189 LEU CB C 13 46.158 0.056 . 1 . . . . . 190 LEU CB . 27404 1 194 . 1 1 189 189 LEU N N 15 132.823 0.168 . 1 . . . . . 190 LEU N . 27404 1 195 . 1 1 190 190 MET H H 1 9.536 0.004 . 1 . . . . . 191 MET H . 27404 1 196 . 1 1 190 190 MET CA C 13 54.135 0.076 . 1 . . . . . 191 MET CA . 27404 1 197 . 1 1 190 190 MET CB C 13 35.892 0.043 . 1 . . . . . 191 MET CB . 27404 1 198 . 1 1 190 190 MET N N 15 126.379 0.082 . 1 . . . . . 191 MET N . 27404 1 199 . 1 1 191 191 ARG H H 1 9.420 0.004 . 1 . . . . . 192 ARG H . 27404 1 200 . 1 1 191 191 ARG CA C 13 54.927 0.015 . 1 . . . . . 192 ARG CA . 27404 1 201 . 1 1 191 191 ARG CB C 13 31.316 0.000 . 1 . . . . . 192 ARG CB . 27404 1 202 . 1 1 191 191 ARG N N 15 123.422 0.093 . 1 . . . . . 192 ARG N . 27404 1 203 . 1 1 207 207 HIS H H 1 8.707 0.003 . 1 . . . . . 208 HIS H . 27404 1 204 . 1 1 207 207 HIS CA C 13 54.664 0.045 . 1 . . . . . 208 HIS CA . 27404 1 205 . 1 1 207 207 HIS CB C 13 31.399 0.127 . 1 . . . . . 208 HIS CB . 27404 1 206 . 1 1 207 207 HIS N N 15 121.901 0.099 . 1 . . . . . 208 HIS N . 27404 1 207 . 1 1 208 208 LEU H H 1 8.073 0.003 . 1 . . . . . 209 LEU H . 27404 1 208 . 1 1 208 208 LEU CA C 13 57.830 0.025 . 1 . . . . . 209 LEU CA . 27404 1 209 . 1 1 208 208 LEU CB C 13 42.065 0.000 . 1 . . . . . 209 LEU CB . 27404 1 210 . 1 1 208 208 LEU N N 15 128.766 0.062 . 1 . . . . . 209 LEU N . 27404 1 211 . 1 1 209 209 SER H H 1 9.525 0.003 . 1 . . . . . 210 SER H . 27404 1 212 . 1 1 209 209 SER CA C 13 61.223 0.025 . 1 . . . . . 210 SER CA . 27404 1 213 . 1 1 209 209 SER N N 15 113.045 0.093 . 1 . . . . . 210 SER N . 27404 1 214 . 1 1 210 210 ARG H H 1 6.924 0.003 . 1 . . . . . 211 ARG H . 27404 1 215 . 1 1 210 210 ARG CA C 13 56.690 0.000 . 1 . . . . . 211 ARG CA . 27404 1 216 . 1 1 210 210 ARG CB C 13 28.957 0.000 . 1 . . . . . 211 ARG CB . 27404 1 217 . 1 1 210 210 ARG N N 15 120.899 0.086 . 1 . . . . . 211 ARG N . 27404 1 218 . 1 1 213 213 GLN H H 1 7.810 0.003 . 1 . . . . . 214 GLN H . 27404 1 219 . 1 1 213 213 GLN CA C 13 58.395 0.042 . 1 . . . . . 214 GLN CA . 27404 1 220 . 1 1 213 213 GLN CB C 13 28.309 0.043 . 1 . . . . . 214 GLN CB . 27404 1 221 . 1 1 213 213 GLN N N 15 117.565 0.091 . 1 . . . . . 214 GLN N . 27404 1 222 . 1 1 214 214 GLU H H 1 8.239 0.003 . 1 . . . . . 215 GLU H . 27404 1 223 . 1 1 214 214 GLU CA C 13 58.667 0.016 . 1 . . . . . 215 GLU CA . 27404 1 224 . 1 1 214 214 GLU CB C 13 28.612 0.000 . 1 . . . . . 215 GLU CB . 27404 1 225 . 1 1 214 214 GLU N N 15 118.769 0.148 . 1 . . . . . 215 GLU N . 27404 1 226 . 1 1 215 215 LEU H H 1 7.854 0.005 . 1 . . . . . 216 LEU H . 27404 1 227 . 1 1 215 215 LEU CA C 13 54.882 0.039 . 1 . . . . . 216 LEU CA . 27404 1 228 . 1 1 215 215 LEU N N 15 115.483 0.121 . 1 . . . . . 216 LEU N . 27404 1 229 . 1 1 216 216 GLY H H 1 7.746 0.009 . 1 . . . . . 217 GLY H . 27404 1 230 . 1 1 216 216 GLY CA C 13 46.368 0.090 . 1 . . . . . 217 GLY CA . 27404 1 231 . 1 1 216 216 GLY N N 15 110.831 0.102 . 1 . . . . . 217 GLY N . 27404 1 232 . 1 1 217 217 LEU H H 1 7.917 0.004 . 1 . . . . . 218 LEU H . 27404 1 233 . 1 1 217 217 LEU C C 13 176.172 0.054 . 1 . . . . . 218 LEU C . 27404 1 234 . 1 1 217 217 LEU CA C 13 52.550 0.057 . 1 . . . . . 218 LEU CA . 27404 1 235 . 1 1 217 217 LEU CB C 13 45.165 0.054 . 1 . . . . . 218 LEU CB . 27404 1 236 . 1 1 217 217 LEU N N 15 118.002 0.100 . 1 . . . . . 218 LEU N . 27404 1 237 . 1 1 218 218 ASN H H 1 7.567 0.003 . 1 . . . . . 219 ASN H . 27404 1 238 . 1 1 218 218 ASN CA C 13 50.193 0.024 . 1 . . . . . 219 ASN CA . 27404 1 239 . 1 1 218 218 ASN CB C 13 38.573 0.139 . 1 . . . . . 219 ASN CB . 27404 1 240 . 1 1 218 218 ASN N N 15 116.430 0.061 . 1 . . . . . 219 ASN N . 27404 1 241 . 1 1 219 219 GLN H H 1 8.600 0.002 . 1 . . . . . 220 GLN H . 27404 1 242 . 1 1 219 219 GLN CA C 13 58.983 0.001 . 1 . . . . . 220 GLN CA . 27404 1 243 . 1 1 219 219 GLN CB C 13 26.609 0.060 . 1 . . . . . 220 GLN CB . 27404 1 244 . 1 1 219 219 GLN N N 15 119.449 0.057 . 1 . . . . . 220 GLN N . 27404 1 245 . 1 1 220 220 GLU H H 1 8.562 0.004 . 1 . . . . . 221 GLU H . 27404 1 246 . 1 1 220 220 GLU CA C 13 60.814 0.030 . 1 . . . . . 221 GLU CA . 27404 1 247 . 1 1 220 220 GLU N N 15 119.076 0.098 . 1 . . . . . 221 GLU N . 27404 1 248 . 1 1 221 221 GLN H H 1 8.202 0.005 . 1 . . . . . 222 GLN H . 27404 1 249 . 1 1 221 221 GLN CA C 13 57.729 0.030 . 1 . . . . . 222 GLN CA . 27404 1 250 . 1 1 221 221 GLN CB C 13 28.371 0.000 . 1 . . . . . 222 GLN CB . 27404 1 251 . 1 1 221 221 GLN N N 15 119.087 0.132 . 1 . . . . . 222 GLN N . 27404 1 252 . 1 1 222 222 PHE H H 1 8.592 0.006 . 1 . . . . . 223 PHE H . 27404 1 253 . 1 1 222 222 PHE CA C 13 60.425 0.012 . 1 . . . . . 223 PHE CA . 27404 1 254 . 1 1 222 222 PHE CB C 13 38.891 0.000 . 1 . . . . . 223 PHE CB . 27404 1 255 . 1 1 222 222 PHE N N 15 121.216 0.218 . 1 . . . . . 223 PHE N . 27404 1 256 . 1 1 223 223 VAL H H 1 8.744 0.005 . 1 . . . . . 224 VAL H . 27404 1 257 . 1 1 223 223 VAL CA C 13 67.321 0.063 . 1 . . . . . 224 VAL CA . 27404 1 258 . 1 1 223 223 VAL CB C 13 29.919 0.000 . 1 . . . . . 224 VAL CB . 27404 1 259 . 1 1 223 223 VAL N N 15 123.469 0.058 . 1 . . . . . 224 VAL N . 27404 1 260 . 1 1 224 224 ASP H H 1 7.409 0.005 . 1 . . . . . 225 ASP H . 27404 1 261 . 1 1 224 224 ASP CA C 13 57.354 0.019 . 1 . . . . . 225 ASP CA . 27404 1 262 . 1 1 224 224 ASP CB C 13 40.518 0.000 . 1 . . . . . 225 ASP CB . 27404 1 263 . 1 1 224 224 ASP N N 15 120.865 0.068 . 1 . . . . . 225 ASP N . 27404 1 264 . 1 1 225 225 LEU H H 1 8.435 0.004 . 1 . . . . . 226 LEU H . 27404 1 265 . 1 1 225 225 LEU CA C 13 57.938 0.013 . 1 . . . . . 226 LEU CA . 27404 1 266 . 1 1 225 225 LEU CB C 13 39.839 0.000 . 1 . . . . . 226 LEU CB . 27404 1 267 . 1 1 225 225 LEU N N 15 121.602 0.063 . 1 . . . . . 226 LEU N . 27404 1 268 . 1 1 226 226 CYS H H 1 7.817 0.001 . 1 . . . . . 227 CYS H . 27404 1 269 . 1 1 226 226 CYS CA C 13 63.561 0.000 . 1 . . . . . 227 CYS CA . 27404 1 270 . 1 1 226 226 CYS N N 15 116.566 0.050 . 1 . . . . . 227 CYS N . 27404 1 271 . 1 1 236 236 SER H H 1 8.351 0.004 . 1 . . . . . 237 SER H . 27404 1 272 . 1 1 236 236 SER CA C 13 56.941 0.012 . 1 . . . . . 237 SER CA . 27404 1 273 . 1 1 236 236 SER CB C 13 63.654 0.105 . 1 . . . . . 237 SER CB . 27404 1 274 . 1 1 236 236 SER N N 15 116.781 0.056 . 1 . . . . . 237 SER N . 27404 1 275 . 1 1 237 237 ILE H H 1 8.908 0.002 . 1 . . . . . 238 ILE H . 27404 1 276 . 1 1 237 237 ILE CA C 13 60.697 0.023 . 1 . . . . . 238 ILE CA . 27404 1 277 . 1 1 237 237 ILE CB C 13 37.385 0.031 . 1 . . . . . 238 ILE CB . 27404 1 278 . 1 1 237 237 ILE N N 15 119.936 0.056 . 1 . . . . . 238 ILE N . 27404 1 279 . 1 1 238 238 ARG H H 1 8.810 0.003 . 1 . . . . . 239 ARG H . 27404 1 280 . 1 1 238 238 ARG CA C 13 57.816 0.015 . 1 . . . . . 239 ARG CA . 27404 1 281 . 1 1 238 238 ARG CB C 13 28.554 0.000 . 1 . . . . . 239 ARG CB . 27404 1 282 . 1 1 238 238 ARG N N 15 132.985 0.100 . 1 . . . . . 239 ARG N . 27404 1 283 . 1 1 243 243 LYS H H 1 7.904 0.003 . 1 . . . . . 244 LYS H . 27404 1 284 . 1 1 243 243 LYS C C 13 174.380 0.000 . 1 . . . . . 244 LYS C . 27404 1 285 . 1 1 243 243 LYS CA C 13 59.070 0.041 . 1 . . . . . 244 LYS CA . 27404 1 286 . 1 1 243 243 LYS CB C 13 30.704 0.000 . 1 . . . . . 244 LYS CB . 27404 1 287 . 1 1 243 243 LYS N N 15 120.847 0.072 . 1 . . . . . 244 LYS N . 27404 1 288 . 1 1 244 244 ARG H H 1 7.634 0.002 . 1 . . . . . 245 ARG H . 27404 1 289 . 1 1 244 244 ARG CA C 13 58.691 0.037 . 1 . . . . . 245 ARG CA . 27404 1 290 . 1 1 244 244 ARG CB C 13 32.263 0.000 . 1 . . . . . 245 ARG CB . 27404 1 291 . 1 1 244 244 ARG N N 15 116.587 0.133 . 1 . . . . . 245 ARG N . 27404 1 292 . 1 1 245 245 ALA H H 1 9.109 0.004 . 1 . . . . . 246 ALA H . 27404 1 293 . 1 1 245 245 ALA CA C 13 55.386 0.042 . 1 . . . . . 246 ALA CA . 27404 1 294 . 1 1 245 245 ALA CB C 13 18.585 0.000 . 1 . . . . . 246 ALA CB . 27404 1 295 . 1 1 245 245 ALA N N 15 120.908 0.068 . 1 . . . . . 246 ALA N . 27404 1 296 . 1 1 246 246 VAL H H 1 7.426 0.006 . 1 . . . . . 247 VAL H . 27404 1 297 . 1 1 246 246 VAL CA C 13 66.298 0.030 . 1 . . . . . 247 VAL CA . 27404 1 298 . 1 1 246 246 VAL CB C 13 31.194 0.000 . 1 . . . . . 247 VAL CB . 27404 1 299 . 1 1 246 246 VAL N N 15 115.728 0.136 . 1 . . . . . 247 VAL N . 27404 1 300 . 1 1 247 247 ASP H H 1 6.859 0.010 . 1 . . . . . 248 ASP H . 27404 1 301 . 1 1 247 247 ASP CA C 13 57.318 0.026 . 1 . . . . . 248 ASP CA . 27404 1 302 . 1 1 247 247 ASP CB C 13 41.485 0.027 . 1 . . . . . 248 ASP CB . 27404 1 303 . 1 1 247 247 ASP N N 15 119.034 0.086 . 1 . . . . . 248 ASP N . 27404 1 304 . 1 1 248 248 LEU H H 1 8.447 0.007 . 1 . . . . . 249 LEU H . 27404 1 305 . 1 1 248 248 LEU CA C 13 57.366 0.000 . 1 . . . . . 249 LEU CA . 27404 1 306 . 1 1 248 248 LEU CB C 13 41.128 0.000 . 1 . . . . . 249 LEU CB . 27404 1 307 . 1 1 248 248 LEU N N 15 117.138 0.100 . 1 . . . . . 249 LEU N . 27404 1 308 . 1 1 252 252 HIS H H 1 8.239 0.005 . 1 . . . . . 253 HIS H . 27404 1 309 . 1 1 252 252 HIS CA C 13 56.280 0.033 . 1 . . . . . 253 HIS CA . 27404 1 310 . 1 1 252 252 HIS CB C 13 31.751 0.016 . 1 . . . . . 253 HIS CB . 27404 1 311 . 1 1 252 252 HIS N N 15 115.108 0.103 . 1 . . . . . 253 HIS N . 27404 1 312 . 1 1 253 253 LYS H H 1 8.133 0.005 . 1 . . . . . 254 LYS H . 27404 1 313 . 1 1 253 253 LYS CA C 13 59.753 0.000 . 1 . . . . . 254 LYS CA . 27404 1 314 . 1 1 253 253 LYS CB C 13 29.463 0.069 . 1 . . . . . 254 LYS CB . 27404 1 315 . 1 1 253 253 LYS N N 15 113.994 0.070 . 1 . . . . . 254 LYS N . 27404 1 316 . 1 1 254 254 SER H H 1 8.021 0.004 . 1 . . . . . 255 SER H . 27404 1 317 . 1 1 254 254 SER C C 13 174.571 0.014 . 1 . . . . . 255 SER C . 27404 1 318 . 1 1 254 254 SER CA C 13 55.728 0.039 . 1 . . . . . 255 SER CA . 27404 1 319 . 1 1 254 254 SER CB C 13 66.210 0.098 . 1 . . . . . 255 SER CB . 27404 1 320 . 1 1 254 254 SER N N 15 112.891 0.073 . 1 . . . . . 255 SER N . 27404 1 321 . 1 1 255 255 ILE H H 1 8.495 0.003 . 1 . . . . . 256 ILE H . 27404 1 322 . 1 1 255 255 ILE CA C 13 65.848 0.029 . 1 . . . . . 256 ILE CA . 27404 1 323 . 1 1 255 255 ILE CB C 13 36.607 0.163 . 1 . . . . . 256 ILE CB . 27404 1 324 . 1 1 255 255 ILE N N 15 122.717 0.066 . 1 . . . . . 256 ILE N . 27404 1 325 . 1 1 256 256 GLU H H 1 8.852 0.004 . 1 . . . . . 257 GLU H . 27404 1 326 . 1 1 256 256 GLU CA C 13 59.991 0.023 . 1 . . . . . 257 GLU CA . 27404 1 327 . 1 1 256 256 GLU CB C 13 28.586 0.000 . 1 . . . . . 257 GLU CB . 27404 1 328 . 1 1 256 256 GLU N N 15 118.629 0.093 . 1 . . . . . 257 GLU N . 27404 1 329 . 1 1 257 257 GLU H H 1 7.441 0.009 . 1 . . . . . 258 GLU H . 27404 1 330 . 1 1 257 257 GLU CA C 13 57.605 0.018 . 1 . . . . . 258 GLU CA . 27404 1 331 . 1 1 257 257 GLU CB C 13 28.579 0.000 . 1 . . . . . 258 GLU CB . 27404 1 332 . 1 1 257 257 GLU N N 15 118.379 0.097 . 1 . . . . . 258 GLU N . 27404 1 333 . 1 1 258 258 ILE H H 1 7.989 0.001 . 1 . . . . . 259 ILE H . 27404 1 334 . 1 1 258 258 ILE CA C 13 65.952 0.031 . 1 . . . . . 259 ILE CA . 27404 1 335 . 1 1 258 258 ILE CB C 13 37.412 0.109 . 1 . . . . . 259 ILE CB . 27404 1 336 . 1 1 258 258 ILE N N 15 121.392 0.077 . 1 . . . . . 259 ILE N . 27404 1 337 . 1 1 259 259 VAL H H 1 8.588 0.006 . 1 . . . . . 260 VAL H . 27404 1 338 . 1 1 259 259 VAL CA C 13 66.111 0.052 . 1 . . . . . 260 VAL CA . 27404 1 339 . 1 1 259 259 VAL CB C 13 30.512 0.006 . 1 . . . . . 260 VAL CB . 27404 1 340 . 1 1 259 259 VAL N N 15 116.636 0.054 . 1 . . . . . 260 VAL N . 27404 1 341 . 1 1 260 260 ARG H H 1 7.076 0.005 . 1 . . . . . 261 ARG H . 27404 1 342 . 1 1 260 260 ARG CA C 13 58.165 0.012 . 1 . . . . . 261 ARG CA . 27404 1 343 . 1 1 260 260 ARG CB C 13 29.799 0.178 . 1 . . . . . 261 ARG CB . 27404 1 344 . 1 1 260 260 ARG N N 15 117.388 0.096 . 1 . . . . . 261 ARG N . 27404 1 345 . 1 1 261 261 ARG H H 1 7.399 0.002 . 1 . . . . . 262 ARG H . 27404 1 346 . 1 1 261 261 ARG CA C 13 54.678 0.047 . 1 . . . . . 262 ARG CA . 27404 1 347 . 1 1 261 261 ARG CB C 13 30.073 0.009 . 1 . . . . . 262 ARG CB . 27404 1 348 . 1 1 261 261 ARG N N 15 116.853 0.104 . 1 . . . . . 262 ARG N . 27404 1 349 . 1 1 262 262 LEU H H 1 7.435 0.006 . 1 . . . . . 263 LEU H . 27404 1 350 . 1 1 262 262 LEU CA C 13 54.240 0.019 . 1 . . . . . 263 LEU CA . 27404 1 351 . 1 1 262 262 LEU CB C 13 42.287 0.166 . 1 . . . . . 263 LEU CB . 27404 1 352 . 1 1 262 262 LEU N N 15 121.844 0.105 . 1 . . . . . 263 LEU N . 27404 1 353 . 1 1 263 263 ASP H H 1 8.618 0.002 . 1 . . . . . 264 ASP H . 27404 1 354 . 1 1 263 263 ASP C C 13 175.650 0.000 . 1 . . . . . 264 ASP C . 27404 1 355 . 1 1 263 263 ASP CA C 13 51.315 0.000 . 1 . . . . . 264 ASP CA . 27404 1 356 . 1 1 263 263 ASP CB C 13 41.087 0.000 . 1 . . . . . 264 ASP CB . 27404 1 357 . 1 1 263 263 ASP N N 15 125.606 0.060 . 1 . . . . . 264 ASP N . 27404 1 358 . 1 1 271 271 GLU H H 1 8.440 0.002 . 1 . . . . . 272 GLU H . 27404 1 359 . 1 1 271 271 GLU C C 13 177.185 0.018 . 1 . . . . . 272 GLU C . 27404 1 360 . 1 1 271 271 GLU CA C 13 56.602 0.034 . 1 . . . . . 272 GLU CA . 27404 1 361 . 1 1 271 271 GLU CB C 13 29.306 0.000 . 1 . . . . . 272 GLU CB . 27404 1 362 . 1 1 271 271 GLU N N 15 122.890 0.043 . 1 . . . . . 272 GLU N . 27404 1 363 . 1 1 272 272 ASN H H 1 9.001 0.005 . 1 . . . . . 273 ASN H . 27404 1 364 . 1 1 272 272 ASN CA C 13 53.385 0.007 . 1 . . . . . 273 ASN CA . 27404 1 365 . 1 1 272 272 ASN CB C 13 36.985 0.054 . 1 . . . . . 273 ASN CB . 27404 1 366 . 1 1 272 272 ASN N N 15 120.894 0.059 . 1 . . . . . 273 ASN N . 27404 1 367 . 1 1 273 273 TRP H H 1 7.838 0.005 . 1 . . . . . 274 TRP H . 27404 1 368 . 1 1 273 273 TRP CA C 13 55.531 0.000 . 1 . . . . . 274 TRP CA . 27404 1 369 . 1 1 273 273 TRP N N 15 118.691 0.115 . 1 . . . . . 274 TRP N . 27404 1 370 . 1 1 286 286 GLU H H 1 8.378 0.003 . 1 . . . . . 287 GLU H . 27404 1 371 . 1 1 286 286 GLU CB C 13 28.485 0.098 . 1 . . . . . 287 GLU CB . 27404 1 372 . 1 1 286 286 GLU N N 15 120.651 0.060 . 1 . . . . . 287 GLU N . 27404 1 373 . 1 1 287 287 VAL H H 1 8.575 0.003 . 1 . . . . . 288 VAL H . 27404 1 374 . 1 1 287 287 VAL C C 13 174.954 0.003 . 1 . . . . . 288 VAL C . 27404 1 375 . 1 1 287 287 VAL CA C 13 58.761 0.043 . 1 . . . . . 288 VAL CA . 27404 1 376 . 1 1 287 287 VAL CB C 13 36.940 0.000 . 1 . . . . . 288 VAL CB . 27404 1 377 . 1 1 287 287 VAL N N 15 121.204 0.049 . 1 . . . . . 288 VAL N . 27404 1 378 . 1 1 288 288 LEU H H 1 7.030 0.003 . 1 . . . . . 289 LEU H . 27404 1 379 . 1 1 288 288 LEU C C 13 174.485 0.001 . 1 . . . . . 289 LEU C . 27404 1 380 . 1 1 288 288 LEU CA C 13 53.569 0.038 . 1 . . . . . 289 LEU CA . 27404 1 381 . 1 1 288 288 LEU CB C 13 40.958 0.094 . 1 . . . . . 289 LEU CB . 27404 1 382 . 1 1 288 288 LEU N N 15 119.591 0.066 . 1 . . . . . 289 LEU N . 27404 1 383 . 1 1 289 289 ASP H H 1 8.325 0.002 . 1 . . . . . 290 ASP H . 27404 1 384 . 1 1 289 289 ASP C C 13 176.772 0.000 . 1 . . . . . 290 ASP C . 27404 1 385 . 1 1 289 289 ASP CA C 13 50.422 0.000 . 1 . . . . . 290 ASP CA . 27404 1 386 . 1 1 289 289 ASP CB C 13 40.673 0.000 . 1 . . . . . 290 ASP CB . 27404 1 387 . 1 1 289 289 ASP N N 15 120.309 0.058 . 1 . . . . . 290 ASP N . 27404 1 388 . 1 1 291 291 GLU H H 1 7.997 0.003 . 1 . . . . . 292 GLU H . 27404 1 389 . 1 1 291 291 GLU CA C 13 56.582 0.010 . 1 . . . . . 292 GLU CA . 27404 1 390 . 1 1 291 291 GLU CB C 13 28.095 0.000 . 1 . . . . . 292 GLU CB . 27404 1 391 . 1 1 291 291 GLU N N 15 114.213 0.055 . 1 . . . . . 292 GLU N . 27404 1 392 . 1 1 292 292 SER H H 1 7.596 0.002 . 1 . . . . . 293 SER H . 27404 1 393 . 1 1 292 292 SER C C 13 174.070 0.002 . 1 . . . . . 293 SER C . 27404 1 394 . 1 1 292 292 SER CA C 13 58.196 0.008 . 1 . . . . . 293 SER CA . 27404 1 395 . 1 1 292 292 SER CB C 13 64.027 0.068 . 1 . . . . . 293 SER CB . 27404 1 396 . 1 1 292 292 SER N N 15 113.049 0.065 . 1 . . . . . 293 SER N . 27404 1 397 . 1 1 293 293 VAL H H 1 6.825 0.003 . 1 . . . . . 294 VAL H . 27404 1 398 . 1 1 293 293 VAL C C 13 174.528 0.002 . 1 . . . . . 294 VAL C . 27404 1 399 . 1 1 293 293 VAL CA C 13 60.970 0.012 . 1 . . . . . 294 VAL CA . 27404 1 400 . 1 1 293 293 VAL CB C 13 32.331 0.000 . 1 . . . . . 294 VAL CB . 27404 1 401 . 1 1 293 293 VAL N N 15 118.868 0.061 . 1 . . . . . 294 VAL N . 27404 1 402 . 1 1 294 294 GLU H H 1 8.478 0.002 . 1 . . . . . 295 GLU H . 27404 1 403 . 1 1 294 294 GLU C C 13 175.096 0.000 . 1 . . . . . 295 GLU C . 27404 1 404 . 1 1 294 294 GLU CA C 13 54.504 0.024 . 1 . . . . . 295 GLU CA . 27404 1 405 . 1 1 294 294 GLU CB C 13 29.934 0.065 . 1 . . . . . 295 GLU CB . 27404 1 406 . 1 1 294 294 GLU N N 15 127.822 0.057 . 1 . . . . . 295 GLU N . 27404 1 407 . 1 1 295 295 LEU H H 1 8.551 0.002 . 1 . . . . . 296 LEU H . 27404 1 408 . 1 1 295 295 LEU CA C 13 53.753 0.037 . 1 . . . . . 296 LEU CA . 27404 1 409 . 1 1 295 295 LEU CB C 13 41.353 0.118 . 1 . . . . . 296 LEU CB . 27404 1 410 . 1 1 295 295 LEU N N 15 126.317 0.063 . 1 . . . . . 296 LEU N . 27404 1 411 . 1 1 296 296 LYS H H 1 7.332 0.002 . 1 . . . . . 297 LYS H . 27404 1 412 . 1 1 296 296 LYS C C 13 173.298 0.011 . 1 . . . . . 297 LYS C . 27404 1 413 . 1 1 296 296 LYS CA C 13 54.891 0.028 . 1 . . . . . 297 LYS CA . 27404 1 414 . 1 1 296 296 LYS CB C 13 34.533 0.019 . 1 . . . . . 297 LYS CB . 27404 1 415 . 1 1 296 296 LYS N N 15 123.111 0.066 . 1 . . . . . 297 LYS N . 27404 1 416 . 1 1 297 297 TRP H H 1 8.823 0.003 . 1 . . . . . 298 TRP H . 27404 1 417 . 1 1 297 297 TRP CA C 13 58.911 0.009 . 1 . . . . . 298 TRP CA . 27404 1 418 . 1 1 297 297 TRP CB C 13 29.631 0.155 . 1 . . . . . 298 TRP CB . 27404 1 419 . 1 1 297 297 TRP N N 15 127.508 0.073 . 1 . . . . . 298 TRP N . 27404 1 420 . 1 1 298 298 SER H H 1 9.263 0.003 . 1 . . . . . 299 SER H . 27404 1 421 . 1 1 298 298 SER C C 13 172.622 0.002 . 1 . . . . . 299 SER C . 27404 1 422 . 1 1 298 298 SER CA C 13 56.809 0.029 . 1 . . . . . 299 SER CA . 27404 1 423 . 1 1 298 298 SER CB C 13 64.724 0.084 . 1 . . . . . 299 SER CB . 27404 1 424 . 1 1 298 298 SER N N 15 121.417 0.045 . 1 . . . . . 299 SER N . 27404 1 425 . 1 1 299 299 GLU H H 1 8.486 0.002 . 1 . . . . . 300 GLU H . 27404 1 426 . 1 1 299 299 GLU C C 13 174.635 0.000 . 1 . . . . . 300 GLU C . 27404 1 427 . 1 1 299 299 GLU CA C 13 54.541 0.000 . 1 . . . . . 300 GLU CA . 27404 1 428 . 1 1 299 299 GLU CB C 13 28.582 0.000 . 1 . . . . . 300 GLU CB . 27404 1 429 . 1 1 299 299 GLU N N 15 121.520 0.045 . 1 . . . . . 300 GLU N . 27404 1 430 . 1 1 301 301 ASN H H 1 8.530 0.002 . 1 . . . . . 302 ASN H . 27404 1 431 . 1 1 301 301 ASN CA C 13 50.775 0.061 . 1 . . . . . 302 ASN CA . 27404 1 432 . 1 1 301 301 ASN CB C 13 36.606 0.105 . 1 . . . . . 302 ASN CB . 27404 1 433 . 1 1 301 301 ASN N N 15 121.143 0.067 . 1 . . . . . 302 ASN N . 27404 1 434 . 1 1 302 302 GLU H H 1 8.287 0.002 . 1 . . . . . 303 GLU H . 27404 1 435 . 1 1 302 302 GLU CA C 13 61.012 0.015 . 1 . . . . . 303 GLU CA . 27404 1 436 . 1 1 302 302 GLU CB C 13 29.443 0.117 . 1 . . . . . 303 GLU CB . 27404 1 437 . 1 1 302 302 GLU N N 15 124.858 0.066 . 1 . . . . . 303 GLU N . 27404 1 438 . 1 1 303 303 GLU H H 1 8.807 0.002 . 1 . . . . . 304 GLU H . 27404 1 439 . 1 1 303 303 GLU CA C 13 59.419 0.069 . 1 . . . . . 304 GLU CA . 27404 1 440 . 1 1 303 303 GLU CB C 13 28.174 0.110 . 1 . . . . . 304 GLU CB . 27404 1 441 . 1 1 303 303 GLU N N 15 116.649 0.050 . 1 . . . . . 304 GLU N . 27404 1 442 . 1 1 304 304 GLU H H 1 7.551 0.004 . 1 . . . . . 305 GLU H . 27404 1 443 . 1 1 304 304 GLU CA C 13 57.780 0.050 . 1 . . . . . 305 GLU CA . 27404 1 444 . 1 1 304 304 GLU N N 15 117.880 0.095 . 1 . . . . . 305 GLU N . 27404 1 445 . 1 1 305 305 LEU H H 1 8.571 0.010 . 1 . . . . . 306 LEU H . 27404 1 446 . 1 1 305 305 LEU CA C 13 58.516 0.023 . 1 . . . . . 306 LEU CA . 27404 1 447 . 1 1 305 305 LEU CB C 13 41.140 0.104 . 1 . . . . . 306 LEU CB . 27404 1 448 . 1 1 305 305 LEU N N 15 123.039 0.103 . 1 . . . . . 306 LEU N . 27404 1 449 . 1 1 306 306 ILE H H 1 8.197 0.007 . 1 . . . . . 307 ILE H . 27404 1 450 . 1 1 306 306 ILE CA C 13 63.764 0.022 . 1 . . . . . 307 ILE CA . 27404 1 451 . 1 1 306 306 ILE CB C 13 35.781 0.000 . 1 . . . . . 307 ILE CB . 27404 1 452 . 1 1 306 306 ILE N N 15 120.722 0.196 . 1 . . . . . 307 ILE N . 27404 1 453 . 1 1 307 307 LYS H H 1 7.753 0.003 . 1 . . . . . 308 LYS H . 27404 1 454 . 1 1 307 307 LYS CA C 13 60.111 0.004 . 1 . . . . . 308 LYS CA . 27404 1 455 . 1 1 307 307 LYS CB C 13 31.520 0.002 . 1 . . . . . 308 LYS CB . 27404 1 456 . 1 1 307 307 LYS N N 15 121.975 0.055 . 1 . . . . . 308 LYS N . 27404 1 457 . 1 1 308 308 PHE H H 1 7.987 0.004 . 1 . . . . . 309 PHE H . 27404 1 458 . 1 1 308 308 PHE CA C 13 59.137 0.000 . 1 . . . . . 309 PHE CA . 27404 1 459 . 1 1 308 308 PHE CB C 13 40.052 0.000 . 1 . . . . . 309 PHE CB . 27404 1 460 . 1 1 308 308 PHE N N 15 116.645 0.067 . 1 . . . . . 309 PHE N . 27404 1 461 . 1 1 316 316 SER H H 1 9.391 0.005 . 1 . . . . . 317 SER H . 27404 1 462 . 1 1 316 316 SER C C 13 176.419 0.017 . 1 . . . . . 317 SER C . 27404 1 463 . 1 1 316 316 SER CA C 13 57.362 0.043 . 1 . . . . . 317 SER CA . 27404 1 464 . 1 1 316 316 SER CB C 13 62.962 0.089 . 1 . . . . . 317 SER CB . 27404 1 465 . 1 1 316 316 SER N N 15 119.575 0.088 . 1 . . . . . 317 SER N . 27404 1 466 . 1 1 317 317 GLU H H 1 9.073 0.003 . 1 . . . . . 318 GLU H . 27404 1 467 . 1 1 317 317 GLU CA C 13 60.113 0.017 . 1 . . . . . 318 GLU CA . 27404 1 468 . 1 1 317 317 GLU CB C 13 28.434 0.033 . 1 . . . . . 318 GLU CB . 27404 1 469 . 1 1 317 317 GLU N N 15 132.471 0.066 . 1 . . . . . 318 GLU N . 27404 1 470 . 1 1 318 318 GLU H H 1 8.535 0.003 . 1 . . . . . 319 GLU H . 27404 1 471 . 1 1 318 318 GLU C C 13 179.916 0.020 . 1 . . . . . 319 GLU C . 27404 1 472 . 1 1 318 318 GLU CA C 13 59.248 0.039 . 1 . . . . . 319 GLU CA . 27404 1 473 . 1 1 318 318 GLU CB C 13 28.447 0.088 . 1 . . . . . 319 GLU CB . 27404 1 474 . 1 1 318 318 GLU N N 15 119.034 0.073 . 1 . . . . . 319 GLU N . 27404 1 475 . 1 1 319 319 ARG H H 1 7.339 0.003 . 1 . . . . . 320 ARG H . 27404 1 476 . 1 1 319 319 ARG CA C 13 58.842 0.000 . 1 . . . . . 320 ARG CA . 27404 1 477 . 1 1 319 319 ARG CB C 13 29.271 0.000 . 1 . . . . . 320 ARG CB . 27404 1 478 . 1 1 319 319 ARG N N 15 118.877 0.065 . 1 . . . . . 320 ARG N . 27404 1 479 . 1 1 320 320 ILE H H 1 8.211 0.003 . 1 . . . . . 321 ILE H . 27404 1 480 . 1 1 320 320 ILE CA C 13 61.187 0.009 . 1 . . . . . 321 ILE CA . 27404 1 481 . 1 1 320 320 ILE CB C 13 33.784 0.105 . 1 . . . . . 321 ILE CB . 27404 1 482 . 1 1 320 320 ILE N N 15 121.085 0.039 . 1 . . . . . 321 ILE N . 27404 1 483 . 1 1 321 321 ARG H H 1 9.007 0.004 . 1 . . . . . 322 ARG H . 27404 1 484 . 1 1 321 321 ARG C C 13 179.805 0.019 . 1 . . . . . 322 ARG C . 27404 1 485 . 1 1 321 321 ARG CA C 13 60.827 0.001 . 1 . . . . . 322 ARG CA . 27404 1 486 . 1 1 321 321 ARG CB C 13 28.482 0.000 . 1 . . . . . 322 ARG CB . 27404 1 487 . 1 1 321 321 ARG N N 15 120.155 0.103 . 1 . . . . . 322 ARG N . 27404 1 488 . 1 1 322 322 SER H H 1 7.998 0.003 . 1 . . . . . 323 SER H . 27404 1 489 . 1 1 322 322 SER CA C 13 61.326 0.085 . 1 . . . . . 323 SER CA . 27404 1 490 . 1 1 322 322 SER N N 15 115.219 0.125 . 1 . . . . . 323 SER N . 27404 1 491 . 1 1 323 323 GLY H H 1 8.311 0.003 . 1 . . . . . 324 GLY H . 27404 1 492 . 1 1 323 323 GLY C C 13 174.778 0.015 . 1 . . . . . 324 GLY C . 27404 1 493 . 1 1 323 323 GLY CA C 13 47.283 0.018 . 1 . . . . . 324 GLY CA . 27404 1 494 . 1 1 323 323 GLY N N 15 110.509 0.071 . 1 . . . . . 324 GLY N . 27404 1 495 . 1 1 324 324 VAL H H 1 8.850 0.005 . 1 . . . . . 325 VAL H . 27404 1 496 . 1 1 324 324 VAL CA C 13 66.882 0.000 . 1 . . . . . 325 VAL CA . 27404 1 497 . 1 1 324 324 VAL CB C 13 30.341 0.000 . 1 . . . . . 325 VAL CB . 27404 1 498 . 1 1 324 324 VAL N N 15 122.432 0.059 . 1 . . . . . 325 VAL N . 27404 1 499 . 1 1 331 331 ARG H H 1 7.524 0.002 . 1 . . . . . 332 ARG H . 27404 1 500 . 1 1 331 331 ARG C C 13 176.961 0.000 . 1 . . . . . 332 ARG C . 27404 1 501 . 1 1 331 331 ARG CA C 13 56.572 0.003 . 1 . . . . . 332 ARG CA . 27404 1 502 . 1 1 331 331 ARG CB C 13 29.436 0.068 . 1 . . . . . 332 ARG CB . 27404 1 503 . 1 1 331 331 ARG N N 15 121.770 0.046 . 1 . . . . . 332 ARG N . 27404 1 504 . 1 1 332 332 GLN H H 1 7.868 0.003 . 1 . . . . . 333 GLN H . 27404 1 505 . 1 1 332 332 GLN C C 13 176.724 0.029 . 1 . . . . . 333 GLN C . 27404 1 506 . 1 1 332 332 GLN CA C 13 56.132 0.138 . 1 . . . . . 333 GLN CA . 27404 1 507 . 1 1 332 332 GLN N N 15 120.017 0.088 . 1 . . . . . 333 GLN N . 27404 1 508 . 1 1 333 333 GLY H H 1 8.246 0.007 . 1 . . . . . 334 GLY H . 27404 1 509 . 1 1 333 333 GLY CA C 13 45.168 0.053 . 1 . . . . . 334 GLY CA . 27404 1 510 . 1 1 333 333 GLY N N 15 109.645 0.089 . 1 . . . . . 334 GLY N . 27404 1 511 . 1 1 335 335 THR H H 1 8.131 0.003 . 1 . . . . . 336 THR H . 27404 1 512 . 1 1 335 335 THR CA C 13 61.737 0.000 . 1 . . . . . 336 THR CA . 27404 1 513 . 1 1 335 335 THR CB C 13 69.267 0.132 . 1 . . . . . 336 THR CB . 27404 1 514 . 1 1 335 335 THR N N 15 116.425 0.097 . 1 . . . . . 336 THR N . 27404 1 515 . 1 1 336 336 LEU H H 1 8.096 0.002 . 1 . . . . . 337 LEU H . 27404 1 516 . 1 1 336 336 LEU C C 13 177.206 0.004 . 1 . . . . . 337 LEU C . 27404 1 517 . 1 1 336 336 LEU CA C 13 54.964 0.006 . 1 . . . . . 337 LEU CA . 27404 1 518 . 1 1 336 336 LEU CB C 13 41.277 0.073 . 1 . . . . . 337 LEU CB . 27404 1 519 . 1 1 336 336 LEU N N 15 124.448 0.049 . 1 . . . . . 337 LEU N . 27404 1 520 . 1 1 337 337 GLU H H 1 8.224 0.002 . 1 . . . . . 338 GLU H . 27404 1 521 . 1 1 337 337 GLU C C 13 176.250 0.005 . 1 . . . . . 338 GLU C . 27404 1 522 . 1 1 337 337 GLU CA C 13 56.205 0.003 . 1 . . . . . 338 GLU CA . 27404 1 523 . 1 1 337 337 GLU CB C 13 29.423 0.080 . 1 . . . . . 338 GLU CB . 27404 1 524 . 1 1 337 337 GLU N N 15 122.340 0.060 . 1 . . . . . 338 GLU N . 27404 1 525 . 1 1 338 338 VAL H H 1 7.982 0.002 . 1 . . . . . 339 VAL H . 27404 1 526 . 1 1 338 338 VAL C C 13 175.728 0.001 . 1 . . . . . 339 VAL C . 27404 1 527 . 1 1 338 338 VAL CA C 13 61.846 0.018 . 1 . . . . . 339 VAL CA . 27404 1 528 . 1 1 338 338 VAL CB C 13 31.735 0.080 . 1 . . . . . 339 VAL CB . 27404 1 529 . 1 1 338 338 VAL N N 15 121.939 0.049 . 1 . . . . . 339 VAL N . 27404 1 530 . 1 1 339 339 LEU H H 1 8.104 0.003 . 1 . . . . . 340 LEU H . 27404 1 531 . 1 1 339 339 LEU C C 13 176.790 0.002 . 1 . . . . . 340 LEU C . 27404 1 532 . 1 1 339 339 LEU CA C 13 54.538 0.004 . 1 . . . . . 340 LEU CA . 27404 1 533 . 1 1 339 339 LEU CB C 13 41.551 0.082 . 1 . . . . . 340 LEU CB . 27404 1 534 . 1 1 339 339 LEU N N 15 125.967 0.034 . 1 . . . . . 340 LEU N . 27404 1 535 . 1 1 340 340 PHE H H 1 8.092 0.002 . 1 . . . . . 341 PHE H . 27404 1 536 . 1 1 340 340 PHE C C 13 174.693 0.000 . 1 . . . . . 341 PHE C . 27404 1 537 . 1 1 340 340 PHE CA C 13 57.155 0.002 . 1 . . . . . 341 PHE CA . 27404 1 538 . 1 1 340 340 PHE CB C 13 38.675 0.085 . 1 . . . . . 341 PHE CB . 27404 1 539 . 1 1 340 340 PHE N N 15 121.413 0.053 . 1 . . . . . 341 PHE N . 27404 1 540 . 1 1 341 341 GLN H H 1 7.739 0.002 . 1 . . . . . 342 GLN H . 27404 1 541 . 1 1 341 341 GLN C C 13 180.271 0.000 . 1 . . . . . 342 GLN C . 27404 1 542 . 1 1 341 341 GLN CA C 13 56.888 0.000 . 1 . . . . . 342 GLN CA . 27404 1 543 . 1 1 341 341 GLN CB C 13 29.853 0.000 . 1 . . . . . 342 GLN CB . 27404 1 544 . 1 1 341 341 GLN N N 15 126.747 0.055 . 1 . . . . . 342 GLN N . 27404 1 stop_ save_