data_50515 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50515 _Entry.Title ; NMR assignments of the Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated (G0) glycoform ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-19 _Entry.Accession_date 2020-10-19 _Entry.Last_release_date 2020-10-19 _Entry.Original_release_date 2020-10-19 _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 ; NMR assignments of the N-glycan and protein backbone of the Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated (G0) glycoform. ; _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 Saeko Yanaka . . . 0000-0002-3513-5701 50515 2 Yoshiki Yamaguchi . . . . 50515 3 Takeshi Takizawa . . . . 50515 4 Yohei Miyanoiri . . . . 50515 5 Rina Yogo . . . . 50515 6 Ichio Shimada . . . . 50515 7 Koichi Kato . . . 0000-0001-7187-9612 50515 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50515 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 53 50515 '15N chemical shifts' 202 50515 '1H chemical shifts' 250 50515 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 1 . . 2021-06-30 . original BMRB . 50515 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50522 'Fc fragment of mouse immunoglobulin G2b glycoprotein galactosylated (G2) glycoform' 50515 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50515 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33423189 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; NMR assignments of the N-glycans of the Fc fragment of mouse immunoglobulin G2b glycoprotein. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 187 _Citation.Page_last 192 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Saeko Yanaka S. . . . 50515 1 2 Yoshiki Yamaguchi Y. . . . 50515 1 3 Takeshi Takizawa T. . . . 50515 1 4 Yohei Miyanoiri Y. . . . 50515 1 5 Rina Yogo R. . . . 50515 1 6 Ichio Shimada I. . . . 50515 1 7 Koichi Kato K. . . . 50515 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50515 _Assembly.ID 1 _Assembly.Name 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated (G0) glycoform' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated, 1' 1 $entity_1 . . yes native no no . . . 50515 1 2 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated, 2' 1 $entity_1 . . yes native no no . . . 50515 1 3 '(G0) glycoform, 1' 2 $entity_2 . . yes native no no . . . 50515 1 4 '(G0) glycoform, 2' 2 $entity_2 . . yes native no no . . . 50515 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 2 . 1 CYS 1 1 SG . . . . . . . . . . . . 50515 1 2 disulfide single . 1 . 1 CYS 33 33 SG . 1 . 1 CYS 93 93 SG . . . . . . . . . . . . 50515 1 3 disulfide single . 1 . 1 CYS 139 139 SG . 1 . 1 CYS 197 197 SG . . . . . . . . . . . . 50515 1 4 disulfide single . 2 . 1 CYS 33 33 SG . 2 . 1 CYS 93 93 SG . . . . . . . . . . . . 50515 1 5 disulfide single . 2 . 1 CYS 139 139 SG . 2 . 1 CYS 197 197 SG . . . . . . . . . . . . 50515 1 6 covalent single . 1 . 1 ASN 69 69 . . 3 . 2 NAG 1 1 . . . . . . . . . . . . . 50515 1 7 covalent single . 2 . 1 ASN 69 69 . . 4 . 2 NAG 1 1 . . . . . . . . . . . . . 50515 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50515 _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 ; CPAPNLEGGPSVFIFPPNIK DVLMISLTPKVTCVVVDVSE DDPDVQISWFVNNVEVHTAQ TQTHREDYNSTIRVVSTLPI QHQDWMSGKEFKCKVNNKDL PSPIERTISKIKGLVRAPQV YILPPPAEQLSRKDVSLTCL VVGFNPGDISVEWTSNGHTE ENYKDTAPVLDSDGSYFIYS KLNMKTSKWEKTDSFSCNVR HEGLKNYYLKKTISRSPGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The structure is illustrated in the manuscript' _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 219 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 1 229 CYS . 50515 1 2 230 PRO . 50515 1 3 231 ALA . 50515 1 4 232 PRO . 50515 1 5 233 ASN . 50515 1 6 234 LEU . 50515 1 7 235 GLU . 50515 1 8 236 GLY . 50515 1 9 237 GLY . 50515 1 10 238 PRO . 50515 1 11 239 SER . 50515 1 12 240 VAL . 50515 1 13 241 PHE . 50515 1 14 242 ILE . 50515 1 15 243 PHE . 50515 1 16 244 PRO . 50515 1 17 245 PRO . 50515 1 18 246 ASN . 50515 1 19 247 ILE . 50515 1 20 248 LYS . 50515 1 21 249 ASP . 50515 1 22 250 VAL . 50515 1 23 251 LEU . 50515 1 24 252 MET . 50515 1 25 253 ILE . 50515 1 26 254 SER . 50515 1 27 255 LEU . 50515 1 28 256 THR . 50515 1 29 257 PRO . 50515 1 30 258 LYS . 50515 1 31 259 VAL . 50515 1 32 260 THR . 50515 1 33 261 CYS . 50515 1 34 262 VAL . 50515 1 35 263 VAL . 50515 1 36 264 VAL . 50515 1 37 265 ASP . 50515 1 38 266 VAL . 50515 1 39 267 SER . 50515 1 40 268 GLU . 50515 1 41 269 ASP . 50515 1 42 270 ASP . 50515 1 43 271 PRO . 50515 1 44 272 ASP . 50515 1 45 273 VAL . 50515 1 46 274 GLN . 50515 1 47 275 ILE . 50515 1 48 276 SER . 50515 1 49 277 TRP . 50515 1 50 278 PHE . 50515 1 51 279 VAL . 50515 1 52 280 ASN . 50515 1 53 281 ASN . 50515 1 54 282 VAL . 50515 1 55 283 GLU . 50515 1 56 284 VAL . 50515 1 57 285 HIS . 50515 1 58 286 THR . 50515 1 59 287 ALA . 50515 1 60 288 GLN . 50515 1 61 289 THR . 50515 1 62 290 GLN . 50515 1 63 291 THR . 50515 1 64 292 HIS . 50515 1 65 293 ARG . 50515 1 66 294 GLU . 50515 1 67 295 ASP . 50515 1 68 296 TYR . 50515 1 69 297 ASN . 50515 1 70 298 SER . 50515 1 71 299 THR . 50515 1 72 300 ILE . 50515 1 73 301 ARG . 50515 1 74 302 VAL . 50515 1 75 303 VAL . 50515 1 76 304 SER . 50515 1 77 305 THR . 50515 1 78 306 LEU . 50515 1 79 307 PRO . 50515 1 80 308 ILE . 50515 1 81 309 GLN . 50515 1 82 310 HIS . 50515 1 83 311 GLN . 50515 1 84 312 ASP . 50515 1 85 313 TRP . 50515 1 86 314 MET . 50515 1 87 315 SER . 50515 1 88 316 GLY . 50515 1 89 317 LYS . 50515 1 90 318 GLU . 50515 1 91 319 PHE . 50515 1 92 320 LYS . 50515 1 93 321 CYS . 50515 1 94 322 LYS . 50515 1 95 323 VAL . 50515 1 96 324 ASN . 50515 1 97 325 ASN . 50515 1 98 326 LYS . 50515 1 99 327 ASP . 50515 1 100 328 LEU . 50515 1 101 329 PRO . 50515 1 102 330 SER . 50515 1 103 331 PRO . 50515 1 104 332 ILE . 50515 1 105 333 GLU . 50515 1 106 334 ARG . 50515 1 107 335 THR . 50515 1 108 336 ILE . 50515 1 109 337 SER . 50515 1 110 338 LYS . 50515 1 111 339 ILE . 50515 1 112 340 LYS . 50515 1 113 341 GLY . 50515 1 114 342 LEU . 50515 1 115 343 VAL . 50515 1 116 344 ARG . 50515 1 117 345 ALA . 50515 1 118 346 PRO . 50515 1 119 347 GLN . 50515 1 120 348 VAL . 50515 1 121 349 TYR . 50515 1 122 350 ILE . 50515 1 123 351 LEU . 50515 1 124 352 PRO . 50515 1 125 353 PRO . 50515 1 126 354 PRO . 50515 1 127 355 ALA . 50515 1 128 356 GLU . 50515 1 129 357 GLN . 50515 1 130 358 LEU . 50515 1 131 359 SER . 50515 1 132 360 ARG . 50515 1 133 361 LYS . 50515 1 134 362 ASP . 50515 1 135 363 VAL . 50515 1 136 364 SER . 50515 1 137 365 LEU . 50515 1 138 366 THR . 50515 1 139 367 CYS . 50515 1 140 368 LEU . 50515 1 141 369 VAL . 50515 1 142 370 VAL . 50515 1 143 371 GLY . 50515 1 144 372 PHE . 50515 1 145 373 ASN . 50515 1 146 374 PRO . 50515 1 147 375 GLY . 50515 1 148 376 ASP . 50515 1 149 377 ILE . 50515 1 150 378 SER . 50515 1 151 379 VAL . 50515 1 152 380 GLU . 50515 1 153 381 TRP . 50515 1 154 382 THR . 50515 1 155 383 SER . 50515 1 156 384 ASN . 50515 1 157 385 GLY . 50515 1 158 386 HIS . 50515 1 159 387 THR . 50515 1 160 388 GLU . 50515 1 161 389 GLU . 50515 1 162 390 ASN . 50515 1 163 391 TYR . 50515 1 164 392 LYS . 50515 1 165 393 ASP . 50515 1 166 394 THR . 50515 1 167 395 ALA . 50515 1 168 396 PRO . 50515 1 169 397 VAL . 50515 1 170 398 LEU . 50515 1 171 399 ASP . 50515 1 172 400 SER . 50515 1 173 401 ASP . 50515 1 174 402 GLY . 50515 1 175 403 SER . 50515 1 176 404 TYR . 50515 1 177 405 PHE . 50515 1 178 406 ILE . 50515 1 179 407 TYR . 50515 1 180 408 SER . 50515 1 181 409 LYS . 50515 1 182 410 LEU . 50515 1 183 411 ASN . 50515 1 184 412 MET . 50515 1 185 413 LYS . 50515 1 186 414 THR . 50515 1 187 415 SER . 50515 1 188 416 LYS . 50515 1 189 417 TRP . 50515 1 190 418 GLU . 50515 1 191 419 LYS . 50515 1 192 420 THR . 50515 1 193 421 ASP . 50515 1 194 422 SER . 50515 1 195 423 PHE . 50515 1 196 424 SER . 50515 1 197 425 CYS . 50515 1 198 426 ASN . 50515 1 199 427 VAL . 50515 1 200 428 ARG . 50515 1 201 429 HIS . 50515 1 202 430 GLU . 50515 1 203 431 GLY . 50515 1 204 432 LEU . 50515 1 205 433 LYS . 50515 1 206 434 ASN . 50515 1 207 435 TYR . 50515 1 208 436 TYR . 50515 1 209 437 LEU . 50515 1 210 438 LYS . 50515 1 211 439 LYS . 50515 1 212 440 THR . 50515 1 213 441 ILE . 50515 1 214 442 SER . 50515 1 215 443 ARG . 50515 1 216 444 SER . 50515 1 217 445 PRO . 50515 1 218 446 GLY . 50515 1 219 447 LYS . 50515 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 . CYS 1 1 50515 1 . PRO 2 2 50515 1 . ALA 3 3 50515 1 . PRO 4 4 50515 1 . ASN 5 5 50515 1 . LEU 6 6 50515 1 . GLU 7 7 50515 1 . GLY 8 8 50515 1 . GLY 9 9 50515 1 . PRO 10 10 50515 1 . SER 11 11 50515 1 . VAL 12 12 50515 1 . PHE 13 13 50515 1 . ILE 14 14 50515 1 . PHE 15 15 50515 1 . PRO 16 16 50515 1 . PRO 17 17 50515 1 . ASN 18 18 50515 1 . ILE 19 19 50515 1 . LYS 20 20 50515 1 . ASP 21 21 50515 1 . VAL 22 22 50515 1 . LEU 23 23 50515 1 . MET 24 24 50515 1 . ILE 25 25 50515 1 . SER 26 26 50515 1 . LEU 27 27 50515 1 . THR 28 28 50515 1 . PRO 29 29 50515 1 . LYS 30 30 50515 1 . VAL 31 31 50515 1 . THR 32 32 50515 1 . CYS 33 33 50515 1 . VAL 34 34 50515 1 . VAL 35 35 50515 1 . VAL 36 36 50515 1 . ASP 37 37 50515 1 . VAL 38 38 50515 1 . SER 39 39 50515 1 . GLU 40 40 50515 1 . ASP 41 41 50515 1 . ASP 42 42 50515 1 . PRO 43 43 50515 1 . ASP 44 44 50515 1 . VAL 45 45 50515 1 . GLN 46 46 50515 1 . ILE 47 47 50515 1 . SER 48 48 50515 1 . TRP 49 49 50515 1 . PHE 50 50 50515 1 . VAL 51 51 50515 1 . ASN 52 52 50515 1 . ASN 53 53 50515 1 . VAL 54 54 50515 1 . GLU 55 55 50515 1 . VAL 56 56 50515 1 . HIS 57 57 50515 1 . THR 58 58 50515 1 . ALA 59 59 50515 1 . GLN 60 60 50515 1 . THR 61 61 50515 1 . GLN 62 62 50515 1 . THR 63 63 50515 1 . HIS 64 64 50515 1 . ARG 65 65 50515 1 . GLU 66 66 50515 1 . ASP 67 67 50515 1 . TYR 68 68 50515 1 . ASN 69 69 50515 1 . SER 70 70 50515 1 . THR 71 71 50515 1 . ILE 72 72 50515 1 . ARG 73 73 50515 1 . VAL 74 74 50515 1 . VAL 75 75 50515 1 . SER 76 76 50515 1 . THR 77 77 50515 1 . LEU 78 78 50515 1 . PRO 79 79 50515 1 . ILE 80 80 50515 1 . GLN 81 81 50515 1 . HIS 82 82 50515 1 . GLN 83 83 50515 1 . ASP 84 84 50515 1 . TRP 85 85 50515 1 . MET 86 86 50515 1 . SER 87 87 50515 1 . GLY 88 88 50515 1 . LYS 89 89 50515 1 . GLU 90 90 50515 1 . PHE 91 91 50515 1 . LYS 92 92 50515 1 . CYS 93 93 50515 1 . LYS 94 94 50515 1 . VAL 95 95 50515 1 . ASN 96 96 50515 1 . ASN 97 97 50515 1 . LYS 98 98 50515 1 . ASP 99 99 50515 1 . LEU 100 100 50515 1 . PRO 101 101 50515 1 . SER 102 102 50515 1 . PRO 103 103 50515 1 . ILE 104 104 50515 1 . GLU 105 105 50515 1 . ARG 106 106 50515 1 . THR 107 107 50515 1 . ILE 108 108 50515 1 . SER 109 109 50515 1 . LYS 110 110 50515 1 . ILE 111 111 50515 1 . LYS 112 112 50515 1 . GLY 113 113 50515 1 . LEU 114 114 50515 1 . VAL 115 115 50515 1 . ARG 116 116 50515 1 . ALA 117 117 50515 1 . PRO 118 118 50515 1 . GLN 119 119 50515 1 . VAL 120 120 50515 1 . TYR 121 121 50515 1 . ILE 122 122 50515 1 . LEU 123 123 50515 1 . PRO 124 124 50515 1 . PRO 125 125 50515 1 . PRO 126 126 50515 1 . ALA 127 127 50515 1 . GLU 128 128 50515 1 . GLN 129 129 50515 1 . LEU 130 130 50515 1 . SER 131 131 50515 1 . ARG 132 132 50515 1 . LYS 133 133 50515 1 . ASP 134 134 50515 1 . VAL 135 135 50515 1 . SER 136 136 50515 1 . LEU 137 137 50515 1 . THR 138 138 50515 1 . CYS 139 139 50515 1 . LEU 140 140 50515 1 . VAL 141 141 50515 1 . VAL 142 142 50515 1 . GLY 143 143 50515 1 . PHE 144 144 50515 1 . ASN 145 145 50515 1 . PRO 146 146 50515 1 . GLY 147 147 50515 1 . ASP 148 148 50515 1 . ILE 149 149 50515 1 . SER 150 150 50515 1 . VAL 151 151 50515 1 . GLU 152 152 50515 1 . TRP 153 153 50515 1 . THR 154 154 50515 1 . SER 155 155 50515 1 . ASN 156 156 50515 1 . GLY 157 157 50515 1 . HIS 158 158 50515 1 . THR 159 159 50515 1 . GLU 160 160 50515 1 . GLU 161 161 50515 1 . ASN 162 162 50515 1 . TYR 163 163 50515 1 . LYS 164 164 50515 1 . ASP 165 165 50515 1 . THR 166 166 50515 1 . ALA 167 167 50515 1 . PRO 168 168 50515 1 . VAL 169 169 50515 1 . LEU 170 170 50515 1 . ASP 171 171 50515 1 . SER 172 172 50515 1 . ASP 173 173 50515 1 . GLY 174 174 50515 1 . SER 175 175 50515 1 . TYR 176 176 50515 1 . PHE 177 177 50515 1 . ILE 178 178 50515 1 . TYR 179 179 50515 1 . SER 180 180 50515 1 . LYS 181 181 50515 1 . LEU 182 182 50515 1 . ASN 183 183 50515 1 . MET 184 184 50515 1 . LYS 185 185 50515 1 . THR 186 186 50515 1 . SER 187 187 50515 1 . LYS 188 188 50515 1 . TRP 189 189 50515 1 . GLU 190 190 50515 1 . LYS 191 191 50515 1 . THR 192 192 50515 1 . ASP 193 193 50515 1 . SER 194 194 50515 1 . PHE 195 195 50515 1 . SER 196 196 50515 1 . CYS 197 197 50515 1 . ASN 198 198 50515 1 . VAL 199 199 50515 1 . ARG 200 200 50515 1 . HIS 201 201 50515 1 . GLU 202 202 50515 1 . GLY 203 203 50515 1 . LEU 204 204 50515 1 . LYS 205 205 50515 1 . ASN 206 206 50515 1 . TYR 207 207 50515 1 . TYR 208 208 50515 1 . LEU 209 209 50515 1 . LYS 210 210 50515 1 . LYS 211 211 50515 1 . THR 212 212 50515 1 . ILE 213 213 50515 1 . SER 214 214 50515 1 . ARG 215 215 50515 1 . SER 216 216 50515 1 . PRO 217 217 50515 1 . GLY 218 218 50515 1 . LYS 219 219 50515 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 50515 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXXXXXXX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; The glycan residues are defined as GN1, GN2, M3, M4, GN5, M4', GN5', and F respectively. 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose. ; _Entity.Polymer_author_seq_details 'The structure is illustrated in the manuscript' _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 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . NAG . 50515 2 2 . NAG . 50515 2 3 . MAN . 50515 2 4 . MAN . 50515 2 5 . NAG . 50515 2 6 . MAN . 50515 2 7 . NAG . 50515 2 8 . FUC . 50515 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 . NAG 1 1 50515 2 . NAG 2 2 50515 2 . MAN 3 3 50515 2 . MAN 4 4 50515 2 . NAG 5 5 50515 2 . MAN 6 6 50515 2 . NAG 7 7 50515 2 . FUC 8 8 50515 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 50515 _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 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 50515 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 50515 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 50515 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 50515 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name 2-acetamido-2-deoxy-beta-D-glucopyranose _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-18 _Chem_comp.Modified_date 2020-07-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 50515 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 50515 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 50515 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 50515 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 50515 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 50515 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 50515 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 50515 NAG DGlcpNAcb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 50515 NAG GlcNAc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 50515 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 50515 NAG N-acetyl-b-D-glucopyranosamine 'COMMON NAME' GMML 1.0 50515 NAG b-D-GlcpNAc 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 50515 NAG stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 50515 NAG 'CARBOHYDRATE ISOMER' D PDB . 50515 NAG 'CARBOHYDRATE PRIMARY CARBONYL GROUP' aldose PDB . 50515 NAG 'CARBOHYDRATE RING' pyranose PDB . 50515 NAG 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 50515 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 50515 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 50515 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 50515 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 50515 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 50515 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 50515 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 50515 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 50515 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 50515 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 50515 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 50515 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 50515 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 50515 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 50515 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 50515 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 50515 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 50515 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 50515 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 50515 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 50515 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 50515 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 50515 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 50515 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 50515 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 50515 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 50515 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no yes . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 50515 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 50515 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no yes . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 50515 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 50515 NAG 2 . SING C1 O1 no N 2 . 50515 NAG 3 . SING C1 O5 no N 3 . 50515 NAG 4 . SING C1 H1 no N 4 . 50515 NAG 5 . SING C2 C3 no N 5 . 50515 NAG 6 . SING C2 N2 no N 6 . 50515 NAG 7 . SING C2 H2 no N 7 . 50515 NAG 8 . SING C3 C4 no N 8 . 50515 NAG 9 . SING C3 O3 no N 9 . 50515 NAG 10 . SING C3 H3 no N 10 . 50515 NAG 11 . SING C4 C5 no N 11 . 50515 NAG 12 . SING C4 O4 no N 12 . 50515 NAG 13 . SING C4 H4 no N 13 . 50515 NAG 14 . SING C5 C6 no N 14 . 50515 NAG 15 . SING C5 O5 no N 15 . 50515 NAG 16 . SING C5 H5 no N 16 . 50515 NAG 17 . SING C6 O6 no N 17 . 50515 NAG 18 . SING C6 H61 no N 18 . 50515 NAG 19 . SING C6 H62 no N 19 . 50515 NAG 20 . SING C7 C8 no N 20 . 50515 NAG 21 . SING C7 N2 no N 21 . 50515 NAG 22 . DOUB C7 O7 no N 22 . 50515 NAG 23 . SING C8 H81 no N 23 . 50515 NAG 24 . SING C8 H82 no N 24 . 50515 NAG 25 . SING C8 H83 no N 25 . 50515 NAG 26 . SING N2 HN2 no N 26 . 50515 NAG 27 . SING O1 HO1 no N 27 . 50515 NAG 28 . SING O3 HO3 no N 28 . 50515 NAG 29 . SING O4 HO4 no N 29 . 50515 NAG 30 . SING O6 HO6 no N 30 . 50515 NAG stop_ save_ save_chem_comp_MAN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAN _Chem_comp.Entry_ID 50515 _Chem_comp.ID MAN _Chem_comp.Provenance PDB _Chem_comp.Name alpha-D-mannopyranose _Chem_comp.Type 'D-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code MAN _Chem_comp.PDB_code MAN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-18 _Chem_comp.Modified_date 2020-07-18 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAN _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 _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 'alpha-D-mannose; D-mannose; mannose' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GPZ _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50515 MAN C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50515 MAN InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 InChI InChI 1.03 50515 MAN OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 50515 MAN OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 50515 MAN OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 50515 MAN WQZGKKKJIJFFOK-PQMKYFCFSA-N InChIKey InChI 1.03 50515 MAN 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 (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50515 MAN DManpa 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 50515 MAN Man 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 50515 MAN a-D-Manp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 50515 MAN a-D-mannopyranose 'COMMON NAME' GMML 1.0 50515 MAN alpha-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 50515 MAN stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 50515 MAN 'CARBOHYDRATE ISOMER' D PDB . 50515 MAN 'CARBOHYDRATE PRIMARY CARBONYL GROUP' aldose PDB . 50515 MAN 'CARBOHYDRATE RING' pyranose PDB . 50515 MAN 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 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 99.738 . -29.415 . 24.222 . -1.692 -0.156 -0.316 1 . 50515 MAN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 101.239 . -29.305 . 24.564 . -0.878 0.091 -1.588 2 . 50515 MAN C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 102.016 . -28.461 . 23.551 . 0.535 -0.467 -1.391 3 . 50515 MAN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 101.699 . -28.940 . 22.129 . 1.126 0.134 -0.111 4 . 50515 MAN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 100.197 . -28.798 . 21.881 . 0.160 -0.117 1.048 5 . 50515 MAN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 99.829 . -29.254 . 20.463 . 0.757 0.448 2.339 6 . 50515 MAN O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 99.000 . -28.349 . 24.713 . -1.735 -1.558 -0.046 7 . 50515 MAN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 101.809 . -30.606 . 24.635 . -0.808 1.494 -1.845 8 . 50515 MAN O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 103.406 . -28.578 . 23.812 . 1.350 -0.113 -2.511 9 . 50515 MAN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 102.419 . -28.180 . 21.167 . 2.384 -0.482 0.170 10 . 50515 MAN O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 99.454 . -29.636 . 22.812 . -1.087 0.520 0.784 11 . 50515 MAN O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 98.821 . -28.437 . 19.876 . -0.142 0.211 3.423 12 . 50515 MAN H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 99.408 . -30.340 . 24.750 . -2.707 0.216 -0.457 13 . 50515 MAN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 101.314 . -28.790 . 25.550 . -1.354 -0.410 -2.430 14 . 50515 MAN H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 101.716 . -27.391 . 23.643 . 0.491 -1.552 -1.300 15 . 50515 MAN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 102.004 . -30.007 . 22.028 . 1.267 1.207 -0.244 16 . 50515 MAN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 99.938 . -27.722 . 22.018 . 0.002 -1.189 1.162 17 . 50515 MAN H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 100.731 . -29.309 . 19.811 . 0.915 1.521 2.226 18 . 50515 MAN H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 99.533 . -30.329 . 20.450 . 1.710 -0.039 2.543 19 . 50515 MAN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 98.076 . -28.416 . 24.502 . -2.260 -1.672 0.757 20 . 50515 MAN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . 102.732 . -30.538 . 24.845 . -1.717 1.804 -1.955 21 . 50515 MAN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no yes . . . . 103.888 . -28.054 . 23.183 . 0.934 -0.501 -3.293 22 . 50515 MAN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 102.222 . -28.476 . 20.286 . 2.958 -0.305 -0.587 23 . 50515 MAN HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no yes . . . . 98.593 . -28.719 . 18.998 . 0.270 0.582 4.215 24 . 50515 MAN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 50515 MAN 2 . SING C1 O1 no N 2 . 50515 MAN 3 . SING C1 O5 no N 3 . 50515 MAN 4 . SING C1 H1 no N 4 . 50515 MAN 5 . SING C2 C3 no N 5 . 50515 MAN 6 . SING C2 O2 no N 6 . 50515 MAN 7 . SING C2 H2 no N 7 . 50515 MAN 8 . SING C3 C4 no N 8 . 50515 MAN 9 . SING C3 O3 no N 9 . 50515 MAN 10 . SING C3 H3 no N 10 . 50515 MAN 11 . SING C4 C5 no N 11 . 50515 MAN 12 . SING C4 O4 no N 12 . 50515 MAN 13 . SING C4 H4 no N 13 . 50515 MAN 14 . SING C5 C6 no N 14 . 50515 MAN 15 . SING C5 O5 no N 15 . 50515 MAN 16 . SING C5 H5 no N 16 . 50515 MAN 17 . SING C6 O6 no N 17 . 50515 MAN 18 . SING C6 H61 no N 18 . 50515 MAN 19 . SING C6 H62 no N 19 . 50515 MAN 20 . SING O1 HO1 no N 20 . 50515 MAN 21 . SING O2 HO2 no N 21 . 50515 MAN 22 . SING O3 HO3 no N 22 . 50515 MAN 23 . SING O4 HO4 no N 23 . 50515 MAN 24 . SING O6 HO6 no N 24 . 50515 MAN stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 50515 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name alpha-L-fucopyranose _Chem_comp.Type 'L-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-19 _Chem_comp.Modified_date 2020-07-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _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 'alpha-L-fucose; 6-deoxy-alpha-L-galactopyranose; L-fucose; fucose' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _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 1AX0 _Chem_comp.Processing_site PDBJ _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 CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 50515 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 50515 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50515 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 50515 FUC InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.03 50515 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 50515 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 50515 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50515 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 50515 FUC Fuc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 50515 FUC LFucpa 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 50515 FUC a-L-Fucp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 50515 FUC a-L-fucopyranose 'COMMON NAME' GMML 1.0 50515 FUC stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 50515 FUC 'CARBOHYDRATE ISOMER' L PDB . 50515 FUC 'CARBOHYDRATE PRIMARY CARBONYL GROUP' aldose PDB . 50515 FUC 'CARBOHYDRATE RING' pyranose PDB . 50515 FUC 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 C1 C1 C1 C1 . C . . R 0 . . . 1 no no . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 50515 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 50515 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 50515 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 50515 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 50515 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 50515 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 50515 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 50515 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 50515 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 50515 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 50515 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 50515 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 50515 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 50515 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 50515 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 50515 FUC H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 50515 FUC H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 50515 FUC H63 H63 H63 H63 . H . . N 0 . . . 1 no no . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 50515 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 50515 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no yes . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 50515 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no yes . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 50515 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 50515 FUC stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 50515 FUC 2 . SING C1 O1 no N 2 . 50515 FUC 3 . SING C1 O5 no N 3 . 50515 FUC 4 . SING C1 H1 no N 4 . 50515 FUC 5 . SING C2 C3 no N 5 . 50515 FUC 6 . SING C2 O2 no N 6 . 50515 FUC 7 . SING C2 H2 no N 7 . 50515 FUC 8 . SING C3 C4 no N 8 . 50515 FUC 9 . SING C3 O3 no N 9 . 50515 FUC 10 . SING C3 H3 no N 10 . 50515 FUC 11 . SING C4 C5 no N 11 . 50515 FUC 12 . SING C4 O4 no N 12 . 50515 FUC 13 . SING C4 H4 no N 13 . 50515 FUC 14 . SING C5 C6 no N 14 . 50515 FUC 15 . SING C5 O5 no N 15 . 50515 FUC 16 . SING C5 H5 no N 16 . 50515 FUC 17 . SING C6 H61 no N 17 . 50515 FUC 18 . SING C6 H62 no N 18 . 50515 FUC 19 . SING C6 H63 no N 19 . 50515 FUC 20 . SING O1 HO1 no N 20 . 50515 FUC 21 . SING O2 HO2 no N 21 . 50515 FUC 22 . SING O3 HO3 no N 22 . 50515 FUC 23 . SING O4 HO4 no N 23 . 50515 FUC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50515 _Sample.ID 1 _Sample.Name 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated (G0) glycoform' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated' '[U-13C; U-15N]' . . 1 $entity_1 . . 10 . . mg/mL . . . . 50515 1 2 '(G0) glycoform' '[U-13C; U-15N]' . . 2 $entity_2 . . 10 . . mg/mL . . . . 50515 1 3 'sodium phosphate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 50515 1 4 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 50515 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 50515 _Sample_condition_list.ID 1 _Sample_condition_list.Name '5 mM sodium phosphate buffer (pH 6.0) containing 50 mM NaCl' _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' 50 . mM 50515 1 pH 6.0 . pH 50515 1 pressure 1 . atm 50515 1 temperature 325 . K 50515 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50515 _Software.ID 1 _Software.Type . _Software.Name 'TOPSPIN, SPARKY' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50515 1 collection . 50515 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 50515 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name DRX400 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50515 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name DRX600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 50515 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'AVANCE 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 50515 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'AVANCEIII 950' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCEIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 50515 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 3 '2D 1H-1H COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 5 '2D HSQC-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 6 '2D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 7 '2D H(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 1 8 '2D HCA(CO)' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50515 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 50515 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 . . . . . 50515 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1 . . . . . 50515 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 50515 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 50515 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Fc fragment of mouse immunoglobulin G2b glycoprotein non-galactosylated (G0) glycoform' _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' . . . 50515 1 2 '2D 1H-13C HSQC' . . . 50515 1 3 '2D 1H-1H COSY' . . . 50515 1 4 '2D 1H-1H TOCSY' . . . 50515 1 5 '2D HSQC-TOCSY' . . . 50515 1 6 '2D HCCH-COSY' . . . 50515 1 7 '2D H(CA)CO' . . . 50515 1 8 '2D HCA(CO)' . . . 50515 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 . . 50515 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 3 3 ALA H H 1 8.1137 0.05 . 1 . . . . . 231 ALA H . 50515 1 2 . 1 . 1 3 3 ALA N N 15 125.70 0.05 . 1 . . . . . 231 ALA N . 50515 1 3 . 1 . 1 5 5 ASN H H 1 8.1727 0.05 . 1 . . . . . 233 ASN H . 50515 1 4 . 1 . 1 5 5 ASN N N 15 118.10 0.05 . 1 . . . . . 233 ASN N . 50515 1 5 . 1 . 1 6 6 LEU H H 1 8.0843 0.05 . 1 . . . . . 234 LEU H . 50515 1 6 . 1 . 1 6 6 LEU N N 15 123.59 0.05 . 1 . . . . . 234 LEU N . 50515 1 7 . 1 . 1 7 7 GLU H H 1 8.2906 0.05 . 1 . . . . . 235 GLU H . 50515 1 8 . 1 . 1 7 7 GLU N N 15 122.19 0.05 . 1 . . . . . 235 GLU N . 50515 1 9 . 1 . 1 8 8 GLY H H 1 8.2317 0.05 . 1 . . . . . 236 GLY H . 50515 1 10 . 1 . 1 8 8 GLY N N 15 109.88 0.05 . 1 . . . . . 236 GLY N . 50515 1 11 . 1 . 1 9 9 GLY H H 1 7.9074 0.05 . 1 . . . . . 237 GLY H . 50515 1 12 . 1 . 1 9 9 GLY N N 15 108.97 0.05 . 1 . . . . . 237 GLY N . 50515 1 13 . 1 . 1 11 11 SER H H 1 8.0253 0.05 . 1 . . . . . 239 SER H . 50515 1 14 . 1 . 1 11 11 SER N N 15 115.02 0.05 . 1 . . . . . 239 SER N . 50515 1 15 . 1 . 1 12 12 VAL H H 1 7.6662 0.05 . 1 . . . . . 240 VAL H . 50515 1 16 . 1 . 1 12 12 VAL N N 15 121.20 0.05 . 1 . . . . . 240 VAL N . 50515 1 17 . 1 . 1 13 13 PHE H H 1 9.175 0.05 . 1 . . . . . 241 PHE H . 50515 1 18 . 1 . 1 13 13 PHE N N 15 127.11 0.05 . 1 . . . . . 241 PHE N . 50515 1 19 . 1 . 1 14 14 ILE H H 1 8.1432 0.05 . 1 . . . . . 242 ILE H . 50515 1 20 . 1 . 1 14 14 ILE N N 15 122.26 0.05 . 1 . . . . . 242 ILE N . 50515 1 21 . 1 . 1 15 15 PHE H H 1 9.0571 0.05 . 1 . . . . . 243 PHE H . 50515 1 22 . 1 . 1 15 15 PHE N N 15 123.88 0.05 . 1 . . . . . 243 PHE N . 50515 1 23 . 1 . 1 18 18 ASN H H 1 8.3791 0.05 . 1 . . . . . 246 ASN H . 50515 1 24 . 1 . 1 18 18 ASN N N 15 121.06 0.05 . 1 . . . . . 246 ASN N . 50515 1 25 . 1 . 1 19 19 ILE H H 1 8.5372 0.05 . 1 . . . . . 247 ILE H . 50515 1 26 . 1 . 1 19 19 ILE N N 15 127.47 0.05 . 1 . . . . . 247 ILE N . 50515 1 27 . 1 . 1 20 20 LYS H H 1 7.819 0.05 . 1 . . . . . 248 LYS H . 50515 1 28 . 1 . 1 20 20 LYS N N 15 121.98 0.05 . 1 . . . . . 248 LYS N . 50515 1 29 . 1 . 1 21 21 ASP H H 1 6.6398 0.05 . 1 . . . . . 249 ASP H . 50515 1 30 . 1 . 1 21 21 ASP N N 15 114.17 0.05 . 1 . . . . . 249 ASP N . 50515 1 31 . 1 . 1 22 22 VAL H H 1 6.9935 0.05 . 1 . . . . . 250 VAL H . 50515 1 32 . 1 . 1 22 22 VAL N N 15 113.26 0.05 . 1 . . . . . 250 VAL N . 50515 1 33 . 1 . 1 23 23 LEU H H 1 7.4062 0.05 . 1 . . . . . 251 LEU H . 50515 1 34 . 1 . 1 23 23 LEU N N 15 115.86 0.05 . 1 . . . . . 251 LEU N . 50515 1 35 . 1 . 1 24 24 MET H H 1 7.4357 0.05 . 1 . . . . . 252 MET H . 50515 1 36 . 1 . 1 24 24 MET N N 15 120.43 0.05 . 1 . . . . . 252 MET N . 50515 1 37 . 1 . 1 25 25 ILE H H 1 7.867 0.05 . 1 . . . . . 253 ILE H . 50515 1 38 . 1 . 1 25 25 ILE N N 15 122.91 0.05 . 1 . . . . . 253 ILE N . 50515 1 39 . 1 . 1 26 26 SER H H 1 7.4652 0.05 . 1 . . . . . 254 SER H . 50515 1 40 . 1 . 1 26 26 SER N N 15 112.34 0.05 . 1 . . . . . 254 SER N . 50515 1 41 . 1 . 1 27 27 LEU H H 1 7.701 0.05 . 1 . . . . . 255 LEU H . 50515 1 42 . 1 . 1 27 27 LEU N N 15 124.58 0.05 . 1 . . . . . 255 LEU N . 50515 1 43 . 1 . 1 28 28 THR H H 1 8.1137 0.05 . 1 . . . . . 256 THR H . 50515 1 44 . 1 . 1 28 28 THR N N 15 115.37 0.05 . 1 . . . . . 256 THR N . 50515 1 45 . 1 . 1 30 30 LYS H H 1 7.8813 0.05 . 1 . . . . . 258 LYS H . 50515 1 46 . 1 . 1 30 30 LYS N N 15 117.76 0.05 . 1 . . . . . 258 LYS N . 50515 1 47 . 1 . 1 31 31 VAL H H 1 7.9958 0.05 . 1 . . . . . 259 VAL H . 50515 1 48 . 1 . 1 31 31 VAL N N 15 121.48 0.05 . 1 . . . . . 259 VAL N . 50515 1 49 . 1 . 1 32 32 THR H H 1 7.76 0.05 . 1 . . . . . 260 THR H . 50515 1 50 . 1 . 1 32 32 THR N N 15 120.01 0.05 . 1 . . . . . 260 THR N . 50515 1 51 . 1 . 1 33 33 CYS H H 1 9.8825 0.05 . 1 . . . . . 261 CYS H . 50515 1 52 . 1 . 1 33 33 CYS N N 15 126.97 0.05 . 1 . . . . . 261 CYS N . 50515 1 53 . 1 . 1 34 34 VAL H H 1 9.4403 0.05 . 1 . . . . . 262 VAL H . 50515 1 54 . 1 . 1 34 34 VAL N N 15 125.84 0.05 . 1 . . . . . 262 VAL N . 50515 1 55 . 1 . 1 35 35 VAL H H 1 9.5582 0.05 . 1 . . . . . 263 VAL H . 50515 1 56 . 1 . 1 35 35 VAL N N 15 128.31 0.05 . 1 . . . . . 263 VAL N . 50515 1 57 . 1 . 1 36 36 VAL H H 1 8.9686 0.05 . 1 . . . . . 264 VAL H . 50515 1 58 . 1 . 1 36 36 VAL N N 15 121.84 0.05 . 1 . . . . . 264 VAL N . 50515 1 59 . 1 . 1 38 38 VAL H H 1 7.9074 0.05 . 1 . . . . . 266 VAL H . 50515 1 60 . 1 . 1 38 38 VAL N N 15 119.66 0.05 . 1 . . . . . 266 VAL N . 50515 1 61 . 1 . 1 39 39 SER H H 1 8.497 0.05 . 1 . . . . . 267 SER H . 50515 1 62 . 1 . 1 39 39 SER N N 15 122.33 0.05 . 1 . . . . . 267 SER N . 50515 1 63 . 1 . 1 40 40 GLU H H 1 8.6149 0.05 . 1 . . . . . 268 GLU H . 50515 1 64 . 1 . 1 40 40 GLU N N 15 123.66 0.05 . 1 . . . . . 268 GLU N . 50515 1 65 . 1 . 1 41 41 ASP H H 1 7.9074 0.05 . 1 . . . . . 269 ASP H . 50515 1 66 . 1 . 1 41 41 ASP N N 15 116.98 0.05 . 1 . . . . . 269 ASP N . 50515 1 67 . 1 . 1 42 42 ASP H H 1 7.2294 0.05 . 1 . . . . . 270 ASP H . 50515 1 68 . 1 . 1 42 42 ASP N N 15 117.41 0.05 . 1 . . . . . 270 ASP N . 50515 1 69 . 1 . 1 44 44 ASP H H 1 7.7305 0.05 . 1 . . . . . 272 ASP H . 50515 1 70 . 1 . 1 44 44 ASP N N 15 121.41 0.05 . 1 . . . . . 272 ASP N . 50515 1 71 . 1 . 1 45 45 VAL H H 1 7.9074 0.05 . 1 . . . . . 273 VAL H . 50515 1 72 . 1 . 1 45 45 VAL N N 15 123.17 0.05 . 1 . . . . . 273 VAL N . 50515 1 73 . 1 . 1 47 47 ILE H H 1 8.4603 0.05 . 1 . . . . . 275 ILE H . 50515 1 74 . 1 . 1 47 47 ILE N N 15 126.49 0.05 . 1 . . . . . 275 ILE N . 50515 1 75 . 1 . 1 48 48 SER H H 1 9.066 0.05 . 1 . . . . . 276 SER H . 50515 1 76 . 1 . 1 48 48 SER N N 15 124.55 0.05 . 1 . . . . . 276 SER N . 50515 1 77 . 1 . 1 49 49 TRP H H 1 8.422 0.05 . 1 . . . . . 277 TRP H . 50515 1 78 . 1 . 1 49 49 TRP N N 15 123.22 0.05 . 1 . . . . . 277 TRP N . 50515 1 79 . 1 . 1 50 50 PHE H H 1 9.3224 0.05 . 1 . . . . . 278 PHE H . 50515 1 80 . 1 . 1 50 50 PHE N N 15 117.12 0.05 . 1 . . . . . 278 PHE N . 50515 1 81 . 1 . 1 51 51 VAL H H 1 8.8212 0.05 . 1 . . . . . 279 VAL H . 50515 1 82 . 1 . 1 51 51 VAL N N 15 122.12 0.05 . 1 . . . . . 279 VAL N . 50515 1 83 . 1 . 1 52 52 ASN H H 1 9.6467 0.05 . 1 . . . . . 280 ASN H . 50515 1 84 . 1 . 1 52 52 ASN N N 15 131.19 0.05 . 1 . . . . . 280 ASN N . 50515 1 85 . 1 . 1 53 53 ASN H H 1 9.175 0.05 . 1 . . . . . 281 ASN H . 50515 1 86 . 1 . 1 53 53 ASN N N 15 108.83 0.05 . 1 . . . . . 281 ASN N . 50515 1 87 . 1 . 1 54 54 VAL H H 1 7.7895 0.05 . 1 . . . . . 282 VAL H . 50515 1 88 . 1 . 1 54 54 VAL N N 15 123.52 0.05 . 1 . . . . . 282 VAL N . 50515 1 89 . 1 . 1 55 55 GLU H H 1 8.7328 0.05 . 1 . . . . . 283 GLU H . 50515 1 90 . 1 . 1 55 55 GLU N N 15 130.56 0.05 . 1 . . . . . 283 GLU N . 50515 1 91 . 1 . 1 56 56 VAL H H 1 7.9958 0.05 . 1 . . . . . 284 VAL H . 50515 1 92 . 1 . 1 56 56 VAL N N 15 119.94 0.05 . 1 . . . . . 284 VAL N . 50515 1 93 . 1 . 1 58 58 THR H H 1 7.023 0.05 . 1 . . . . . 286 THR H . 50515 1 94 . 1 . 1 58 58 THR N N 15 107.84 0.05 . 1 . . . . . 286 THR N . 50515 1 95 . 1 . 1 59 59 ALA H H 1 7.91 0.05 . 1 . . . . . 287 ALA H . 50515 1 96 . 1 . 1 59 59 ALA N N 15 124.29 0.05 . 1 . . . . . 287 ALA N . 50515 1 97 . 1 . 1 60 60 GLN H H 1 8.4085 0.05 . 1 . . . . . 288 GLN H . 50515 1 98 . 1 . 1 60 60 GLN N N 15 120.29 0.05 . 1 . . . . . 288 GLN N . 50515 1 99 . 1 . 1 61 61 THR H H 1 8.7033 0.05 . 1 . . . . . 289 THR H . 50515 1 100 . 1 . 1 61 61 THR N N 15 123.24 0.05 . 1 . . . . . 289 THR N . 50515 1 101 . 1 . 1 62 62 GLN H H 1 9.0866 0.05 . 1 . . . . . 290 GLN H . 50515 1 102 . 1 . 1 62 62 GLN N N 15 126.34 0.05 . 1 . . . . . 290 GLN N . 50515 1 103 . 1 . 1 63 63 THR H H 1 8.4085 0.05 . 1 . . . . . 291 THR H . 50515 1 104 . 1 . 1 63 63 THR N N 15 118.67 0.05 . 1 . . . . . 291 THR N . 50515 1 105 . 1 . 1 64 64 HIS H H 1 9.3519 0.05 . 1 . . . . . 292 HIS H . 50515 1 106 . 1 . 1 64 64 HIS N N 15 124.86 0.05 . 1 . . . . . 292 HIS N . 50515 1 107 . 1 . 1 65 65 ARG H H 1 8.5542 0.05 . 1 . . . . . 293 ARG H . 50515 1 108 . 1 . 1 65 65 ARG N N 15 124.66 0.05 . 1 . . . . . 293 ARG N . 50515 1 109 . 1 . 1 66 66 GLU H H 1 9.2045 0.05 . 1 . . . . . 294 GLU H . 50515 1 110 . 1 . 1 66 66 GLU N N 15 129.43 0.05 . 1 . . . . . 294 GLU N . 50515 1 111 . 1 . 1 67 67 ASP H H 1 8.3710 0.05 . 1 . . . . . 295 ASP H . 50515 1 112 . 1 . 1 67 67 ASP N N 15 126.87 0.05 . 1 . . . . . 295 ASP N . 50515 1 113 . 1 . 1 68 68 TYR H H 1 9.4993 0.05 . 1 . . . . . 296 TYR H . 50515 1 114 . 1 . 1 68 68 TYR N N 15 121.20 0.05 . 1 . . . . . 296 TYR N . 50515 1 115 . 1 . 1 69 69 ASN H H 1 6.888 0.05 . 1 . . . . . 297 ASN H . 50515 1 116 . 1 . 1 69 69 ASN N N 15 109.80 0.05 . 1 . . . . . 297 ASN N . 50515 1 117 . 1 . 1 70 70 SER H H 1 7.6923 0.05 . 1 . . . . . 298 SER H . 50515 1 118 . 1 . 1 70 70 SER N N 15 111.60 0.05 . 1 . . . . . 298 SER N . 50515 1 119 . 1 . 1 71 71 THR H H 1 7.761 0.05 . 1 . . . . . 299 THR H . 50515 1 120 . 1 . 1 71 71 THR N N 15 107.63 0.05 . 1 . . . . . 299 THR N . 50515 1 121 . 1 . 1 72 72 ILE H H 1 8.7328 0.05 . 1 . . . . . 300 ILE H . 50515 1 122 . 1 . 1 72 72 ILE N N 15 121.34 0.05 . 1 . . . . . 300 ILE N . 50515 1 123 . 1 . 1 73 73 ARG H H 1 8.8507 0.05 . 1 . . . . . 301 ARG H . 50515 1 124 . 1 . 1 73 73 ARG N N 15 126.48 0.05 . 1 . . . . . 301 ARG N . 50515 1 125 . 1 . 1 74 74 VAL H H 1 9.3519 0.05 . 1 . . . . . 302 VAL H . 50515 1 126 . 1 . 1 74 74 VAL N N 15 127.04 0.05 . 1 . . . . . 302 VAL N . 50515 1 127 . 1 . 1 75 75 VAL H H 1 8.9686 0.05 . 1 . . . . . 303 VAL H . 50515 1 128 . 1 . 1 75 75 VAL N N 15 126.83 0.05 . 1 . . . . . 303 VAL N . 50515 1 129 . 1 . 1 76 76 SER H H 1 9.4993 0.05 . 1 . . . . . 304 SER H . 50515 1 130 . 1 . 1 76 76 SER N N 15 124.23 0.05 . 1 . . . . . 304 SER N . 50515 1 131 . 1 . 1 77 77 THR H H 1 9.175 0.05 . 1 . . . . . 305 THR H . 50515 1 132 . 1 . 1 77 77 THR N N 15 123.03 0.05 . 1 . . . . . 305 THR N . 50515 1 133 . 1 . 1 78 78 LEU H H 1 8.7576 0.05 . 1 . . . . . 306 LEU H . 50515 1 134 . 1 . 1 78 78 LEU N N 15 130.06 0.05 . 1 . . . . . 306 LEU N . 50515 1 135 . 1 . 1 80 80 ILE H H 1 7.9369 0.05 . 1 . . . . . 308 ILE H . 50515 1 136 . 1 . 1 80 80 ILE N N 15 117.62 0.05 . 1 . . . . . 308 ILE N . 50515 1 137 . 1 . 1 81 81 GLN H H 1 8.9097 0.05 . 1 . . . . . 309 GLN H . 50515 1 138 . 1 . 1 81 81 GLN N N 15 118.60 0.05 . 1 . . . . . 309 GLN N . 50515 1 139 . 1 . 1 83 83 GLN H H 1 9.2929 0.05 . 1 . . . . . 311 GLN H . 50515 1 140 . 1 . 1 83 83 GLN N N 15 115.58 0.05 . 1 . . . . . 311 GLN N . 50515 1 141 . 1 . 1 84 84 ASP H H 1 7.4357 0.05 . 1 . . . . . 312 ASP H . 50515 1 142 . 1 . 1 84 84 ASP N N 15 121.41 0.05 . 1 . . . . . 312 ASP N . 50515 1 143 . 1 . 1 85 85 TRP H H 1 7.3178 0.05 . 1 . . . . . 313 TRP H . 50515 1 144 . 1 . 1 85 85 TRP N N 15 118.32 0.05 . 1 . . . . . 313 TRP N . 50515 1 145 . 1 . 1 86 86 MET H H 1 8.004 0.05 . 1 . . . . . 314 MET H . 50515 1 146 . 1 . 1 86 86 MET N N 15 113.31 0.05 . 1 . . . . . 314 MET N . 50515 1 147 . 1 . 1 87 87 SER H H 1 7.9074 0.05 . 1 . . . . . 315 SER H . 50515 1 148 . 1 . 1 87 87 SER N N 15 111.64 0.05 . 1 . . . . . 315 SER N . 50515 1 149 . 1 . 1 88 88 GLY H H 1 7.5242 0.05 . 1 . . . . . 316 GLY H . 50515 1 150 . 1 . 1 88 88 GLY N N 15 108.90 0.05 . 1 . . . . . 316 GLY N . 50515 1 151 . 1 . 1 89 89 LYS H H 1 7.1409 0.05 . 1 . . . . . 317 LYS H . 50515 1 152 . 1 . 1 89 89 LYS N N 15 117.90 0.05 . 1 . . . . . 317 LYS N . 50515 1 153 . 1 . 1 90 90 GLU H H 1 8.0253 0.05 . 1 . . . . . 318 GLU H . 50515 1 154 . 1 . 1 90 90 GLU N N 15 118.67 0.05 . 1 . . . . . 318 GLU N . 50515 1 155 . 1 . 1 91 91 PHE H H 1 8.9686 0.05 . 1 . . . . . 319 PHE H . 50515 1 156 . 1 . 1 91 91 PHE N N 15 127.32 0.05 . 1 . . . . . 319 PHE N . 50515 1 157 . 1 . 1 92 92 LYS H H 1 9.2929 0.05 . 1 . . . . . 320 LYS H . 50515 1 158 . 1 . 1 92 92 LYS N N 15 124.51 0.05 . 1 . . . . . 320 LYS N . 50515 1 159 . 1 . 1 93 93 CYS H H 1 8.7328 0.05 . 1 . . . . . 321 CYS H . 50515 1 160 . 1 . 1 93 93 CYS N N 15 124.09 0.05 . 1 . . . . . 321 CYS N . 50515 1 161 . 1 . 1 94 94 LYS H H 1 8.9981 0.05 . 1 . . . . . 322 LYS H . 50515 1 162 . 1 . 1 94 94 LYS N N 15 126.34 0.05 . 1 . . . . . 322 LYS N . 50515 1 163 . 1 . 1 95 95 VAL H H 1 9.2045 0.05 . 1 . . . . . 323 VAL H . 50515 1 164 . 1 . 1 95 95 VAL N N 15 127.95 0.05 . 1 . . . . . 323 VAL N . 50515 1 165 . 1 . 1 96 96 ASN H H 1 8.8212 0.05 . 1 . . . . . 324 ASN H . 50515 1 166 . 1 . 1 96 96 ASN N N 15 123.95 0.05 . 1 . . . . . 324 ASN N . 50515 1 167 . 1 . 1 97 97 ASN H H 1 7.9439 0.05 . 1 . . . . . 325 ASN H . 50515 1 168 . 1 . 1 97 97 ASN N N 15 120.01 0.05 . 1 . . . . . 325 ASN N . 50515 1 169 . 1 . 1 98 98 LYS H H 1 8.569 0.05 . 1 . . . . . 326 LYS H . 50515 1 170 . 1 . 1 98 98 LYS N N 15 121.07 0.05 . 1 . . . . . 326 LYS N . 50515 1 171 . 1 . 1 99 99 ASP H H 1 7.9074 0.05 . 1 . . . . . 327 ASP H . 50515 1 172 . 1 . 1 99 99 ASP N N 15 117.97 0.05 . 1 . . . . . 327 ASP N . 50515 1 173 . 1 . 1 100 100 LEU H H 1 7.4947 0.05 . 1 . . . . . 328 LEU H . 50515 1 174 . 1 . 1 100 100 LEU N N 15 121.91 0.05 . 1 . . . . . 328 LEU N . 50515 1 175 . 1 . 1 102 102 SER H H 1 7.1409 0.05 . 1 . . . . . 330 SER H . 50515 1 176 . 1 . 1 102 102 SER N N 15 111.50 0.05 . 1 . . . . . 330 SER N . 50515 1 177 . 1 . 1 104 104 ILE H H 1 8.438 0.05 . 1 . . . . . 332 ILE H . 50515 1 178 . 1 . 1 104 104 ILE N N 15 122.96 0.05 . 1 . . . . . 332 ILE N . 50515 1 179 . 1 . 1 105 105 GLU H H 1 8.3664 0.05 . 1 . . . . . 333 GLU H . 50515 1 180 . 1 . 1 105 105 GLU N N 15 125.13 0.05 . 1 . . . . . 333 GLU N . 50515 1 181 . 1 . 1 106 106 ARG H H 1 8.6444 0.05 . 1 . . . . . 334 ARG H . 50515 1 182 . 1 . 1 106 106 ARG N N 15 122.89 0.05 . 1 . . . . . 334 ARG N . 50515 1 183 . 1 . 1 107 107 THR H H 1 8.192 0.05 . 1 . . . . . 335 THR H . 50515 1 184 . 1 . 1 107 107 THR N N 15 113.64 0.05 . 1 . . . . . 335 THR N . 50515 1 185 . 1 . 1 108 108 ILE H H 1 9.3519 0.05 . 1 . . . . . 336 ILE H . 50515 1 186 . 1 . 1 108 108 ILE N N 15 123.17 0.05 . 1 . . . . . 336 ILE N . 50515 1 187 . 1 . 1 109 109 SER H H 1 7.4357 0.05 . 1 . . . . . 337 SER H . 50515 1 188 . 1 . 1 109 109 SER N N 15 116.56 0.05 . 1 . . . . . 337 SER N . 50515 1 189 . 1 . 1 110 110 LYS H H 1 8.6149 0.05 . 1 . . . . . 338 LYS H . 50515 1 190 . 1 . 1 110 110 LYS N N 15 125.49 0.05 . 1 . . . . . 338 LYS N . 50515 1 191 . 1 . 1 111 111 ILE H H 1 8.2611 0.05 . 1 . . . . . 339 ILE H . 50515 1 192 . 1 . 1 111 111 ILE N N 15 129.08 0.05 . 1 . . . . . 339 ILE N . 50515 1 193 . 1 . 1 112 112 LYS H H 1 8.2906 0.05 . 1 . . . . . 340 LYS H . 50515 1 194 . 1 . 1 112 112 LYS N N 15 129.71 0.05 . 1 . . . . . 340 LYS N . 50515 1 195 . 1 . 1 113 113 GLY H H 1 7.7305 0.05 . 1 . . . . . 341 GLY H . 50515 1 196 . 1 . 1 113 113 GLY N N 15 111.78 0.05 . 1 . . . . . 341 GLY N . 50515 1 197 . 1 . 1 114 114 LEU H H 1 7.9369 0.05 . 1 . . . . . 342 LEU H . 50515 1 198 . 1 . 1 114 114 LEU N N 15 123.95 0.05 . 1 . . . . . 342 LEU N . 50515 1 199 . 1 . 1 115 115 VAL H H 1 8.0548 0.05 . 1 . . . . . 343 VAL H . 50515 1 200 . 1 . 1 115 115 VAL N N 15 125.28 0.05 . 1 . . . . . 343 VAL N . 50515 1 201 . 1 . 1 116 116 ARG H H 1 9.3224 0.05 . 1 . . . . . 344 ARG H . 50515 1 202 . 1 . 1 116 116 ARG N N 15 128.80 0.05 . 1 . . . . . 344 ARG N . 50515 1 203 . 1 . 1 117 117 ALA H H 1 8.4603 0.05 . 1 . . . . . 345 ALA H . 50515 1 204 . 1 . 1 117 117 ALA N N 15 126.49 0.05 . 1 . . . . . 345 ALA N . 50515 1 205 . 1 . 1 119 119 GLN H H 1 8.3791 0.05 . 1 . . . . . 347 GLN H . 50515 1 206 . 1 . 1 119 119 GLN N N 15 117.41 0.05 . 1 . . . . . 347 GLN N . 50515 1 207 . 1 . 1 120 120 VAL H H 1 7.5242 0.05 . 1 . . . . . 348 VAL H . 50515 1 208 . 1 . 1 120 120 VAL N N 15 121.48 0.05 . 1 . . . . . 348 VAL N . 50515 1 209 . 1 . 1 121 121 TYR H H 1 9.001 0.05 . 1 . . . . . 349 TYR H . 50515 1 210 . 1 . 1 121 121 TYR N N 15 124.5 0.05 . 1 . . . . . 349 TYR N . 50515 1 211 . 1 . 1 122 122 ILE H H 1 8.6444 0.05 . 1 . . . . . 350 ILE H . 50515 1 212 . 1 . 1 122 122 ILE N N 15 121.56 0.05 . 1 . . . . . 350 ILE N . 50515 1 213 . 1 . 1 123 123 LEU H H 1 9.4108 0.05 . 1 . . . . . 351 LEU H . 50515 1 214 . 1 . 1 123 123 LEU N N 15 129.92 0.05 . 1 . . . . . 351 LEU N . 50515 1 215 . 1 . 1 127 127 ALA H H 1 8.412 0.05 . 1 . . . . . 355 ALA H . 50515 1 216 . 1 . 1 127 127 ALA N N 15 126.73 0.05 . 1 . . . . . 355 ALA N . 50515 1 217 . 1 . 1 128 128 GLU H H 1 9.262 0.05 . 1 . . . . . 356 GLU H . 50515 1 218 . 1 . 1 128 128 GLU N N 15 115.68 0.05 . 1 . . . . . 356 GLU N . 50515 1 219 . 1 . 1 129 129 GLN H H 1 7.7305 0.05 . 1 . . . . . 357 GLN H . 50515 1 220 . 1 . 1 129 129 GLN N N 15 118.81 0.05 . 1 . . . . . 357 GLN N . 50515 1 221 . 1 . 1 130 130 LEU H H 1 7.1115 0.05 . 1 . . . . . 358 LEU H . 50515 1 222 . 1 . 1 130 130 LEU N N 15 115.58 0.05 . 1 . . . . . 358 LEU N . 50515 1 223 . 1 . 1 131 131 SER H H 1 7.082 0.05 . 1 . . . . . 359 SER H . 50515 1 224 . 1 . 1 131 131 SER N N 15 110.30 0.05 . 1 . . . . . 359 SER N . 50515 1 225 . 1 . 1 132 132 ARG H H 1 7.83 0.05 . 1 . . . . . 360 ARG H . 50515 1 226 . 1 . 1 132 132 ARG N N 15 122.53 0.05 . 1 . . . . . 360 ARG N . 50515 1 227 . 1 . 1 133 133 LYS H H 1 8.2611 0.05 . 1 . . . . . 361 LYS H . 50515 1 228 . 1 . 1 133 133 LYS N N 15 118.39 0.05 . 1 . . . . . 361 LYS N . 50515 1 229 . 1 . 1 134 134 ASP H H 1 7.1115 0.05 . 1 . . . . . 362 ASP H . 50515 1 230 . 1 . 1 134 134 ASP N N 15 118.46 0.05 . 1 . . . . . 362 ASP N . 50515 1 231 . 1 . 1 135 135 VAL H H 1 8.7328 0.05 . 1 . . . . . 363 VAL H . 50515 1 232 . 1 . 1 135 135 VAL N N 15 112.06 0.05 . 1 . . . . . 363 VAL N . 50515 1 233 . 1 . 1 136 136 SER H H 1 8.0548 0.05 . 1 . . . . . 364 SER H . 50515 1 234 . 1 . 1 136 136 SER N N 15 114.38 0.05 . 1 . . . . . 364 SER N . 50515 1 235 . 1 . 1 137 137 LEU H H 1 8.8507 0.05 . 1 . . . . . 365 LEU H . 50515 1 236 . 1 . 1 137 137 LEU N N 15 128.24 0.05 . 1 . . . . . 365 LEU N . 50515 1 237 . 1 . 1 138 138 THR H H 1 7.5831 0.05 . 1 . . . . . 366 THR H . 50515 1 238 . 1 . 1 138 138 THR N N 15 119.94 0.05 . 1 . . . . . 366 THR N . 50515 1 239 . 1 . 1 139 139 CYS H H 1 10.000 0.05 . 1 . . . . . 367 CYS H . 50515 1 240 . 1 . 1 139 139 CYS N N 15 129.22 0.05 . 1 . . . . . 367 CYS N . 50515 1 241 . 1 . 1 140 140 LEU H H 1 9.2929 0.05 . 1 . . . . . 368 LEU H . 50515 1 242 . 1 . 1 140 140 LEU N N 15 131.54 0.05 . 1 . . . . . 368 LEU N . 50515 1 243 . 1 . 1 141 141 VAL H H 1 8.378 0.05 . 1 . . . . . 369 VAL H . 50515 1 244 . 1 . 1 141 141 VAL N N 15 128.74 0.05 . 1 . . . . . 369 VAL N . 50515 1 245 . 1 . 1 142 142 VAL H H 1 8.8507 0.05 . 1 . . . . . 370 VAL H . 50515 1 246 . 1 . 1 142 142 VAL N N 15 120.22 0.05 . 1 . . . . . 370 VAL N . 50515 1 247 . 1 . 1 143 143 GLY H H 1 8.0253 0.05 . 1 . . . . . 371 GLY H . 50515 1 248 . 1 . 1 143 143 GLY N N 15 112.13 0.05 . 1 . . . . . 371 GLY N . 50515 1 249 . 1 . 1 144 144 PHE H H 1 7.6716 0.05 . 1 . . . . . 372 PHE H . 50515 1 250 . 1 . 1 144 144 PHE N N 15 112.34 0.05 . 1 . . . . . 372 PHE N . 50515 1 251 . 1 . 1 145 145 ASN H H 1 8.5854 0.05 . 1 . . . . . 373 ASN H . 50515 1 252 . 1 . 1 145 145 ASN N N 15 116.63 0.05 . 1 . . . . . 373 ASN N . 50515 1 253 . 1 . 1 147 147 GLY H H 1 8.6739 0.05 . 1 . . . . . 375 GLY H . 50515 1 254 . 1 . 1 147 147 GLY N N 15 109.11 0.05 . 1 . . . . . 375 GLY N . 50515 1 255 . 1 . 1 148 148 ASP H H 1 6.7872 0.05 . 1 . . . . . 376 ASP H . 50515 1 256 . 1 . 1 148 148 ASP N N 15 118.74 0.05 . 1 . . . . . 376 ASP N . 50515 1 257 . 1 . 1 149 149 ILE H H 1 8.3496 0.05 . 1 . . . . . 377 ILE H . 50515 1 258 . 1 . 1 149 149 ILE N N 15 123.74 0.05 . 1 . . . . . 377 ILE N . 50515 1 259 . 1 . 1 150 150 SER H H 1 7.734 0.05 . 1 . . . . . 378 SER H . 50515 1 260 . 1 . 1 150 150 SER N N 15 118.52 0.05 . 1 . . . . . 378 SER N . 50515 1 261 . 1 . 1 151 151 VAL H H 1 8.3834 0.05 . 1 . . . . . 379 VAL H . 50515 1 262 . 1 . 1 151 151 VAL N N 15 128.94 0.05 . 1 . . . . . 379 VAL N . 50515 1 263 . 1 . 1 152 152 GLU H H 1 8.7093 0.05 . 1 . . . . . 380 GLU H . 50515 1 264 . 1 . 1 152 152 GLU N N 15 126.40 0.05 . 1 . . . . . 380 GLU N . 50515 1 265 . 1 . 1 153 153 TRP H H 1 7.2294 0.05 . 1 . . . . . 381 TRP H . 50515 1 266 . 1 . 1 153 153 TRP N N 15 120.92 0.05 . 1 . . . . . 381 TRP N . 50515 1 267 . 1 . 1 154 154 THR H H 1 9.0571 0.05 . 1 . . . . . 382 THR H . 50515 1 268 . 1 . 1 154 154 THR N N 15 112.76 0.05 . 1 . . . . . 382 THR N . 50515 1 269 . 1 . 1 155 155 SER H H 1 9.2045 0.05 . 1 . . . . . 383 SER H . 50515 1 270 . 1 . 1 155 155 SER N N 15 116.14 0.05 . 1 . . . . . 383 SER N . 50515 1 271 . 1 . 1 156 156 ASN H H 1 8.2317 0.05 . 1 . . . . . 384 ASN H . 50515 1 272 . 1 . 1 156 156 ASN N N 15 125.28 0.05 . 1 . . . . . 384 ASN N . 50515 1 273 . 1 . 1 157 157 GLY H H 1 8.3201 0.05 . 1 . . . . . 385 GLY H . 50515 1 274 . 1 . 1 157 157 GLY N N 15 112.91 0.05 . 1 . . . . . 385 GLY N . 50515 1 275 . 1 . 1 158 158 HIS H H 1 9.116 0.05 . 1 . . . . . 386 HIS H . 50515 1 276 . 1 . 1 158 158 HIS N N 15 121.84 0.05 . 1 . . . . . 386 HIS N . 50515 1 277 . 1 . 1 159 159 THR H H 1 8.4675 0.05 . 1 . . . . . 387 THR H . 50515 1 278 . 1 . 1 159 159 THR N N 15 121.70 0.05 . 1 . . . . . 387 THR N . 50515 1 279 . 1 . 1 160 160 GLU H H 1 7.819 0.05 . 1 . . . . . 388 GLU H . 50515 1 280 . 1 . 1 160 160 GLU N N 15 126.41 0.05 . 1 . . . . . 388 GLU N . 50515 1 281 . 1 . 1 161 161 GLU H H 1 8.444 0.05 . 1 . . . . . 389 GLU H . 50515 1 282 . 1 . 1 161 161 GLU N N 15 118.51 0.05 . 1 . . . . . 389 GLU N . 50515 1 283 . 1 . 1 162 162 ASN H H 1 8.6149 0.05 . 1 . . . . . 390 ASN H . 50515 1 284 . 1 . 1 162 162 ASN N N 15 121.13 0.05 . 1 . . . . . 390 ASN N . 50515 1 285 . 1 . 1 163 163 TYR H H 1 7.5536 0.05 . 1 . . . . . 391 TYR H . 50515 1 286 . 1 . 1 163 163 TYR N N 15 117.12 0.05 . 1 . . . . . 391 TYR N . 50515 1 287 . 1 . 1 164 164 LYS H H 1 8.5559 0.05 . 1 . . . . . 392 LYS H . 50515 1 288 . 1 . 1 164 164 LYS N N 15 120.29 0.05 . 1 . . . . . 392 LYS N . 50515 1 289 . 1 . 1 165 165 ASP H H 1 8.635 0.05 . 1 . . . . . 393 ASP H . 50515 1 290 . 1 . 1 165 165 ASP N N 15 121.11 0.05 . 1 . . . . . 393 ASP N . 50515 1 291 . 1 . 1 166 166 THR H H 1 8.6444 0.05 . 1 . . . . . 394 THR H . 50515 1 292 . 1 . 1 166 166 THR N N 15 110.09 0.05 . 1 . . . . . 394 THR N . 50515 1 293 . 1 . 1 167 167 ALA H H 1 8.2317 0.05 . 1 . . . . . 395 ALA H . 50515 1 294 . 1 . 1 167 167 ALA N N 15 121.91 0.05 . 1 . . . . . 395 ALA N . 50515 1 295 . 1 . 1 169 169 VAL H H 1 8.621 0.05 . 1 . . . . . 397 VAL H . 50515 1 296 . 1 . 1 169 169 VAL N N 15 126.71 0.05 . 1 . . . . . 397 VAL N . 50515 1 297 . 1 . 1 170 170 LEU H H 1 8.0253 0.05 . 1 . . . . . 398 LEU H . 50515 1 298 . 1 . 1 170 170 LEU N N 15 127.60 0.05 . 1 . . . . . 398 LEU N . 50515 1 299 . 1 . 1 171 171 ASP H H 1 9.4108 0.05 . 1 . . . . . 399 ASP H . 50515 1 300 . 1 . 1 171 171 ASP N N 15 129.01 0.05 . 1 . . . . . 399 ASP N . 50515 1 301 . 1 . 1 172 172 SER H H 1 9.4698 0.05 . 1 . . . . . 400 SER H . 50515 1 302 . 1 . 1 172 172 SER N N 15 116.77 0.05 . 1 . . . . . 400 SER N . 50515 1 303 . 1 . 1 173 173 ASP H H 1 7.5536 0.05 . 1 . . . . . 401 ASP H . 50515 1 304 . 1 . 1 173 173 ASP N N 15 118.11 0.05 . 1 . . . . . 401 ASP N . 50515 1 305 . 1 . 1 174 174 GLY H H 1 7.701 0.05 . 1 . . . . . 402 GLY H . 50515 1 306 . 1 . 1 174 174 GLY N N 15 107.77 0.05 . 1 . . . . . 402 GLY N . 50515 1 307 . 1 . 1 175 175 SER H H 1 7.6126 0.05 . 1 . . . . . 403 SER H . 50515 1 308 . 1 . 1 175 175 SER N N 15 117.62 0.05 . 1 . . . . . 403 SER N . 50515 1 309 . 1 . 1 176 176 TYR H H 1 8.4675 0.05 . 1 . . . . . 404 TYR H . 50515 1 310 . 1 . 1 176 176 TYR N N 15 117.83 0.05 . 1 . . . . . 404 TYR N . 50515 1 311 . 1 . 1 177 177 PHE H H 1 8.3496 0.05 . 1 . . . . . 405 PHE H . 50515 1 312 . 1 . 1 177 177 PHE N N 15 111.22 0.05 . 1 . . . . . 405 PHE N . 50515 1 313 . 1 . 1 178 178 ILE H H 1 9.2634 0.05 . 1 . . . . . 406 ILE H . 50515 1 314 . 1 . 1 178 178 ILE N N 15 117.62 0.05 . 1 . . . . . 406 ILE N . 50515 1 315 . 1 . 1 179 179 TYR H H 1 7.6421 0.05 . 1 . . . . . 407 TYR H . 50515 1 316 . 1 . 1 179 179 TYR N N 15 120.78 0.05 . 1 . . . . . 407 TYR N . 50515 1 317 . 1 . 1 180 180 SER H H 1 8.9686 0.05 . 1 . . . . . 408 SER H . 50515 1 318 . 1 . 1 180 180 SER N N 15 114.31 0.05 . 1 . . . . . 408 SER N . 50515 1 319 . 1 . 1 181 181 LYS H H 1 9.3519 0.05 . 1 . . . . . 409 LYS H . 50515 1 320 . 1 . 1 181 181 LYS N N 15 132.74 0.05 . 1 . . . . . 409 LYS N . 50515 1 321 . 1 . 1 182 182 LEU H H 1 8.8501 0.05 . 1 . . . . . 410 LEU H . 50515 1 322 . 1 . 1 182 182 LEU N N 15 131.65 0.05 . 1 . . . . . 410 LEU N . 50515 1 323 . 1 . 1 183 183 ASN H H 1 8.1137 0.05 . 1 . . . . . 411 ASN H . 50515 1 324 . 1 . 1 183 183 ASN N N 15 127.11 0.05 . 1 . . . . . 411 ASN N . 50515 1 325 . 1 . 1 184 184 MET H H 1 8.509 0.05 . 1 . . . . . 412 MET H . 50515 1 326 . 1 . 1 184 184 MET N N 15 117.73 0.05 . 1 . . . . . 412 MET N . 50515 1 327 . 1 . 1 185 185 LYS H H 1 8.428 0.05 . 1 . . . . . 413 LYS H . 50515 1 328 . 1 . 1 185 185 LYS N N 15 120.93 0.05 . 1 . . . . . 413 LYS N . 50515 1 329 . 1 . 1 186 186 THR H H 1 8.8802 0.05 . 1 . . . . . 414 THR H . 50515 1 330 . 1 . 1 186 186 THR N N 15 124.37 0.05 . 1 . . . . . 414 THR N . 50515 1 331 . 1 . 1 187 187 SER H H 1 8.146 0.05 . 1 . . . . . 415 SER H . 50515 1 332 . 1 . 1 187 187 SER N N 15 113.87 0.05 . 1 . . . . . 415 SER N . 50515 1 333 . 1 . 1 188 188 LYS H H 1 7.1704 0.05 . 1 . . . . . 416 LYS H . 50515 1 334 . 1 . 1 188 188 LYS N N 15 123.45 0.05 . 1 . . . . . 416 LYS N . 50515 1 335 . 1 . 1 189 189 TRP H H 1 7.6716 0.05 . 1 . . . . . 417 TRP H . 50515 1 336 . 1 . 1 189 189 TRP N N 15 124.16 0.05 . 1 . . . . . 417 TRP N . 50515 1 337 . 1 . 1 190 190 GLU H H 1 7.927 0.05 . 1 . . . . . 418 GLU H . 50515 1 338 . 1 . 1 190 190 GLU N N 15 113.36 0.05 . 1 . . . . . 418 GLU N . 50515 1 339 . 1 . 1 191 191 LYS H H 1 7.1999 0.05 . 1 . . . . . 419 LYS H . 50515 1 340 . 1 . 1 191 191 LYS N N 15 115.37 0.05 . 1 . . . . . 419 LYS N . 50515 1 341 . 1 . 1 192 192 THR H H 1 7.1704 0.05 . 1 . . . . . 420 THR H . 50515 1 342 . 1 . 1 192 192 THR N N 15 119.23 0.05 . 1 . . . . . 420 THR N . 50515 1 343 . 1 . 1 193 193 ASP H H 1 8.683 0.05 . 1 . . . . . 421 ASP H . 50515 1 344 . 1 . 1 193 193 ASP N N 15 126.54 0.05 . 1 . . . . . 421 ASP N . 50515 1 345 . 1 . 1 194 194 SER H H 1 7.76 0.05 . 1 . . . . . 422 SER H . 50515 1 346 . 1 . 1 194 194 SER N N 15 112.84 0.05 . 1 . . . . . 422 SER N . 50515 1 347 . 1 . 1 195 195 PHE H H 1 8.6444 0.05 . 1 . . . . . 423 PHE H . 50515 1 348 . 1 . 1 195 195 PHE N N 15 117.27 0.05 . 1 . . . . . 423 PHE N . 50515 1 349 . 1 . 1 196 196 SER H H 1 9.4108 0.05 . 1 . . . . . 424 SER H . 50515 1 350 . 1 . 1 196 196 SER N N 15 115.79 0.05 . 1 . . . . . 424 SER N . 50515 1 351 . 1 . 1 197 197 CYS H H 1 8.7623 0.05 . 1 . . . . . 425 CYS H . 50515 1 352 . 1 . 1 197 197 CYS N N 15 126.13 0.05 . 1 . . . . . 425 CYS N . 50515 1 353 . 1 . 1 198 198 ASN H H 1 8.6149 0.05 . 1 . . . . . 426 ASN H . 50515 1 354 . 1 . 1 198 198 ASN N N 15 125.14 0.05 . 1 . . . . . 426 ASN N . 50515 1 355 . 1 . 1 199 199 VAL H H 1 8.8802 0.05 . 1 . . . . . 427 VAL H . 50515 1 356 . 1 . 1 199 199 VAL N N 15 125.70 0.05 . 1 . . . . . 427 VAL N . 50515 1 357 . 1 . 1 200 200 ARG H H 1 8.5854 0.05 . 1 . . . . . 428 ARG H . 50515 1 358 . 1 . 1 200 200 ARG N N 15 124.86 0.05 . 1 . . . . . 428 ARG N . 50515 1 359 . 1 . 1 201 201 HIS H H 1 6.9641 0.05 . 1 . . . . . 429 HIS H . 50515 1 360 . 1 . 1 201 201 HIS N N 15 120.85 0.05 . 1 . . . . . 429 HIS N . 50515 1 361 . 1 . 1 202 202 GLU H H 1 8.8212 0.05 . 1 . . . . . 430 GLU H . 50515 1 362 . 1 . 1 202 202 GLU N N 15 126.97 0.05 . 1 . . . . . 430 GLU N . 50515 1 363 . 1 . 1 203 203 GLY H H 1 10.796 0.05 . 1 . . . . . 431 GLY H . 50515 1 364 . 1 . 1 203 203 GLY N N 15 113.04 0.05 . 1 . . . . . 431 GLY N . 50515 1 365 . 1 . 1 204 204 LEU H H 1 7.2883 0.05 . 1 . . . . . 432 LEU H . 50515 1 366 . 1 . 1 204 204 LEU N N 15 120.08 0.05 . 1 . . . . . 432 LEU N . 50515 1 367 . 1 . 1 205 205 LYS H H 1 8.6444 0.05 . 1 . . . . . 433 LYS H . 50515 1 368 . 1 . 1 205 205 LYS N N 15 126.55 0.05 . 1 . . . . . 433 LYS N . 50515 1 369 . 1 . 1 207 207 TYR H H 1 8.2022 0.05 . 1 . . . . . 435 TYR H . 50515 1 370 . 1 . 1 207 207 TYR N N 15 111.64 0.05 . 1 . . . . . 435 TYR N . 50515 1 371 . 1 . 1 208 208 TYR H H 1 7.1704 0.05 . 1 . . . . . 436 TYR H . 50515 1 372 . 1 . 1 208 208 TYR N N 15 119.87 0.05 . 1 . . . . . 436 TYR N . 50515 1 373 . 1 . 1 209 209 LEU H H 1 8.5265 0.05 . 1 . . . . . 437 LEU H . 50515 1 374 . 1 . 1 209 209 LEU N N 15 130.63 0.05 . 1 . . . . . 437 LEU N . 50515 1 375 . 1 . 1 210 210 LYS H H 1 7.9369 0.05 . 1 . . . . . 438 LYS H . 50515 1 376 . 1 . 1 210 210 LYS N N 15 126.27 0.05 . 1 . . . . . 438 LYS N . 50515 1 377 . 1 . 1 211 211 LYS H H 1 8.2906 0.05 . 1 . . . . . 439 LYS H . 50515 1 378 . 1 . 1 211 211 LYS N N 15 128.52 0.05 . 1 . . . . . 439 LYS N . 50515 1 379 . 1 . 1 212 212 THR H H 1 8.4746 0.05 . 1 . . . . . 440 THR H . 50515 1 380 . 1 . 1 212 212 THR N N 15 122.45 0.05 . 1 . . . . . 440 THR N . 50515 1 381 . 1 . 1 213 213 ILE H H 1 9.3519 0.05 . 1 . . . . . 441 ILE H . 50515 1 382 . 1 . 1 213 213 ILE N N 15 125.56 0.05 . 1 . . . . . 441 ILE N . 50515 1 383 . 1 . 1 214 214 SER H H 1 8.2022 0.05 . 1 . . . . . 442 SER H . 50515 1 384 . 1 . 1 214 214 SER N N 15 120.22 0.05 . 1 . . . . . 442 SER N . 50515 1 385 . 1 . 1 215 215 ARG H H 1 8.4133 0.05 . 1 . . . . . 443 ARG H . 50515 1 386 . 1 . 1 215 215 ARG N N 15 124.94 0.05 . 1 . . . . . 443 ARG N . 50515 1 387 . 1 . 1 216 216 SER H H 1 8.1727 0.05 . 1 . . . . . 444 SER H . 50515 1 388 . 1 . 1 216 216 SER N N 15 117.69 0.05 . 1 . . . . . 444 SER N . 50515 1 389 . 1 . 1 218 218 GLY H H 1 7.76 0.05 . 1 . . . . . 446 GLY H . 50515 1 390 . 1 . 1 218 218 GLY N N 15 115.58 0.05 . 1 . . . . . 446 GLY N . 50515 1 391 . 1 . 1 219 219 LYS H H 1 7.5831 0.05 . 1 . . . . . 447 LYS H . 50515 1 392 . 1 . 1 219 219 LYS N N 15 126.41 0.05 . 1 . . . . . 447 LYS N . 50515 1 393 . 3 . 2 1 1 NAG H1 H 1 4.9150 0.05 . 1 . . . . . 220 GN1 H1 . 50515 1 394 . 3 . 2 1 1 NAG H2 H 1 3.9910 0.05 . 1 . . . . . 220 GN1 H2 . 50515 1 395 . 3 . 2 1 1 NAG H3 H 1 3.9568 0.05 . 1 . . . . . 220 GN1 H3 . 50515 1 396 . 3 . 2 1 1 NAG H4 H 1 3.9568 0.05 . 1 . . . . . 220 GN1 H4 . 50515 1 397 . 3 . 2 1 1 NAG H5 H 1 3.5706 0.05 . 1 . . . . . 220 GN1 H5 . 50515 1 398 . 3 . 2 1 1 NAG H8 H 1 2.013 0.05 . 1 . . . . . 220 GN1 H8 . 50515 1 399 . 3 . 2 1 1 NAG C1 C 13 81.589 0.05 . 1 . . . . . 220 GN1 C1 . 50515 1 400 . 3 . 2 1 1 NAG C2 C 13 55.318 0.05 . 1 . . . . . 220 GN1 C2 . 50515 1 401 . 3 . 2 1 1 NAG C3 C 13 74.362 0.05 . 1 . . . . . 220 GN1 C3 . 50515 1 402 . 3 . 2 1 1 NAG C4 C 13 83.542 0.05 . 1 . . . . . 220 GN1 C4 . 50515 1 403 . 3 . 2 1 1 NAG C5 C 13 75.925 0.05 . 1 . . . . . 220 GN1 C5 . 50515 1 404 . 3 . 2 1 1 NAG C7 C 13 178.4 0.05 . 1 . . . . . 220 GN1 C7 . 50515 1 405 . 3 . 2 1 1 NAG C8 C 13 24.548 0.05 . 1 . . . . . 220 GN1 C8 . 50515 1 406 . 3 . 2 2 2 NAG H1 H 1 4.4750 0.05 . 1 . . . . . 221 GN2 H1 . 50515 1 407 . 3 . 2 2 2 NAG H2 H 1 3.9421 0.05 . 1 . . . . . 221 GN2 H2 . 50515 1 408 . 3 . 2 2 2 NAG H3 H 1 3.6537 0.05 . 1 . . . . . 221 GN2 H3 . 50515 1 409 . 3 . 2 2 2 NAG H4 H 1 2.9937 0.05 . 1 . . . . . 221 GN2 H4 . 50515 1 410 . 3 . 2 2 2 NAG H5 H 1 3.6195 0.05 . 1 . . . . . 221 GN2 H5 . 50515 1 411 . 3 . 2 2 2 NAG H8 H 1 1.954 0.05 . 1 . . . . . 221 GN2 H8 . 50515 1 412 . 3 . 2 2 2 NAG C1 C 13 105.41 0.05 . 1 . . . . . 221 GN2 C1 . 50515 1 413 . 3 . 2 2 2 NAG C2 C 13 55.806 0.05 . 1 . . . . . 221 GN2 C2 . 50515 1 414 . 3 . 2 2 2 NAG C3 C 13 75.046 0.05 . 1 . . . . . 221 GN2 C3 . 50515 1 415 . 3 . 2 2 2 NAG C4 C 13 85.3 0.05 . 1 . . . . . 221 GN2 C4 . 50515 1 416 . 3 . 2 2 2 NAG C5 C 13 76.608 0.05 . 1 . . . . . 221 GN2 C5 . 50515 1 417 . 3 . 2 2 2 NAG C7 C 13 176.72 0.05 . 1 . . . . . 221 GN2 C7 . 50515 1 418 . 3 . 2 2 2 NAG C8 C 13 25.314 0.05 . 1 . . . . . 221 GN2 C8 . 50515 1 419 . 3 . 2 2 2 NAG N N 15 121.95 0.05 . 1 . . . . . 221 GN2 N . 50515 1 420 . 3 . 2 2 2 NAG NH N 15 7.832 0.05 . 1 . . . . . 221 GN2 NH . 50515 1 421 . 3 . 2 3 3 MAN H1 H 1 3.1453 0.05 . 1 . . . . . 222 M3 H1 . 50515 1 422 . 3 . 2 3 3 MAN H2 H 1 4.013 0.05 . 1 . . . . . 222 M3 H2 . 50515 1 423 . 3 . 2 3 3 MAN H3 H 1 3.3653 0.05 . 1 . . . . . 222 M3 H3 . 50515 1 424 . 3 . 2 3 3 MAN H4 H 1 3.5608 0.05 . 1 . . . . . 222 M3 H4 . 50515 1 425 . 3 . 2 3 3 MAN H5 H 1 3.0475 0.05 . 1 . . . . . 222 M3 H5 . 50515 1 426 . 3 . 2 3 3 MAN H61 H 1 3.627 0.05 . 1 . . . . . 222 M3 H61 . 50515 1 427 . 3 . 2 3 3 MAN H62 H 1 3.736 0.05 . 1 . . . . . 222 M3 H62 . 50515 1 428 . 3 . 2 3 3 MAN C1 C 13 102.78 0.05 . 1 . . . . . 222 M3 C1 . 50515 1 429 . 3 . 2 3 3 MAN C2 C 13 72.44 0.05 . 1 . . . . . 222 M3 C2 . 50515 1 430 . 3 . 2 3 3 MAN C3 C 13 82.663 0.05 . 1 . . . . . 222 M3 C3 . 50515 1 431 . 3 . 2 3 3 MAN C4 C 13 68.502 0.05 . 1 . . . . . 222 M3 C4 . 50515 1 432 . 3 . 2 3 3 MAN C5 C 13 75.137 0.05 . 1 . . . . . 222 M3 C5 . 50515 1 433 . 3 . 2 3 3 MAN C6 C 13 66.64 0.05 . 1 . . . . . 222 M3 C6 . 50515 1 434 . 3 . 2 4 4 MAN H1 H 1 5.2425 0.05 . 1 . . . . . 223 M4 H1 . 50515 1 435 . 3 . 2 4 4 MAN H2 H 1 4.2648 0.05 . 1 . . . . . 223 M4 H2 . 50515 1 436 . 3 . 2 4 4 MAN H3 H 1 3.937 0.05 . 1 . . . . . 223 M4 H3 . 50515 1 437 . 3 . 2 4 4 MAN H4 H 1 3.6928 0.05 . 1 . . . . . 223 M4 H4 . 50515 1 438 . 3 . 2 4 4 MAN H5 H 1 3.833 0.05 . 1 . . . . . 223 M4 H5 . 50515 1 439 . 3 . 2 4 4 MAN H61 H 1 3.721 0.05 . 1 . . . . . 223 M4 H61 . 50515 1 440 . 3 . 2 4 4 MAN H62 H 1 3.801 0.05 . 1 . . . . . 223 M4 H62 . 50515 1 441 . 3 . 2 4 4 MAN C1 C 13 102.97 0.05 . 1 . . . . . 223 M4 C1 . 50515 1 442 . 3 . 2 4 4 MAN C2 C 13 80.026 0.05 . 1 . . . . . 223 M4 C2 . 50515 1 443 . 3 . 2 4 4 MAN C3 C 13 71.94 0.05 . 1 . . . . . 223 M4 C3 . 50515 1 444 . 3 . 2 4 4 MAN C4 C 13 69.85 0.05 . 1 . . . . . 223 M4 C4 . 50515 1 445 . 3 . 2 4 4 MAN C5 C 13 76.59 0.05 . 1 . . . . . 223 M4 C5 . 50515 1 446 . 3 . 2 4 4 MAN C6 C 13 65.182 0.05 . 1 . . . . . 223 M4 C6 . 50515 1 447 . 3 . 2 5 5 NAG H1 H 1 4.7537 0.05 . 1 . . . . . 224 GN5 H1 . 50515 1 448 . 3 . 2 5 5 NAG H2 H 1 3.7955 0.05 . 1 . . . . . 224 GN5 H2 . 50515 1 449 . 3 . 2 5 5 NAG H3 H 1 3.7515 0.05 . 1 . . . . . 224 GN5 H3 . 50515 1 450 . 3 . 2 5 5 NAG H4 H 1 3.5657 0.05 . 1 . . . . . 224 GN5 H4 . 50515 1 451 . 3 . 2 5 5 NAG H5 H 1 3.5706 0.05 . 1 . . . . . 224 GN5 H5 . 50515 1 452 . 3 . 2 5 5 NAG H8 H 1 2.135 0.05 . 1 . . . . . 224 GN5 H8 . 50515 1 453 . 3 . 2 5 5 NAG H61 H 1 3.724 0.05 . 1 . . . . . 224 GN5 H61 . 50515 1 454 . 3 . 2 5 5 NAG H62 H 1 3.807 0.05 . 1 . . . . . 224 GN5 H62 . 50515 1 455 . 3 . 2 5 5 NAG C1 C 13 102.97 0.05 . 1 . . . . . 224 GN5 C1 . 50515 1 456 . 3 . 2 5 5 NAG C2 C 13 58.443 0.05 . 1 . . . . . 224 GN5 C2 . 50515 1 457 . 3 . 2 5 5 NAG C3 C 13 76.02 0.05 . 1 . . . . . 224 GN5 C3 . 50515 1 458 . 3 . 2 5 5 NAG C4 C 13 72.604 0.05 . 1 . . . . . 224 GN5 C4 . 50515 1 459 . 3 . 2 5 5 NAG C5 C 13 78.559 0.05 . 1 . . . . . 224 GN5 C5 . 50515 1 460 . 3 . 2 5 5 NAG C6 C 13 66 0.05 . 1 . . . . . 224 GN5 C6 . 50515 1 461 . 3 . 2 5 5 NAG C7 C 13 177.29 0.05 . 1 . . . . . 224 GN5 C7 . 50515 1 462 . 3 . 2 5 5 NAG C8 C 13 25.549 0.05 . 1 . . . . . 224 GN5 C8 . 50515 1 463 . 3 . 2 5 5 NAG N N 15 122.08 0.05 . 1 . . . . . 224 GN5 N . 50515 1 464 . 3 . 2 5 5 NAG NH N 15 8.042 0.05 . 1 . . . . . 224 GN5 NH . 50515 1 465 . 3 . 2 6 6 MAN H1 H 1 4.6754 0.05 . 1 . . . . . 225 M4' H1 . 50515 1 466 . 3 . 2 6 6 MAN H2 H 1 3.463 0.05 . 1 . . . . . 225 M4' H2 . 50515 1 467 . 3 . 2 6 6 MAN H3 H 1 3.7173 0.05 . 1 . . . . . 225 M4' H3 . 50515 1 468 . 3 . 2 6 6 MAN H4 H 1 3.3653 0.05 . 1 . . . . . 225 M4' H4 . 50515 1 469 . 3 . 2 6 6 MAN H5 H 1 3.4337 0.05 . 1 . . . . . 225 M4' H5 . 50515 1 470 . 3 . 2 6 6 MAN H61 H 1 3.721 0.05 . 1 . . . . . 225 M4' H61 . 50515 1 471 . 3 . 2 6 6 MAN H62 H 1 3.801 0.05 . 1 . . . . . 225 M4' H62 . 50515 1 472 . 3 . 2 6 6 MAN C1 C 13 100.43 0.05 . 1 . . . . . 225 M4' C1 . 50515 1 473 . 3 . 2 6 6 MAN C2 C 13 78.268 0.05 . 1 . . . . . 225 M4' C2 . 50515 1 474 . 3 . 2 6 6 MAN C3 C 13 71.725 0.05 . 1 . . . . . 225 M4' C3 . 50515 1 475 . 3 . 2 6 6 MAN C4 C 13 69.772 0.05 . 1 . . . . . 225 M4' C4 . 50515 1 476 . 3 . 2 6 6 MAN C5 C 13 75.241 0.05 . 1 . . . . . 225 M4' C5 . 50515 1 477 . 3 . 2 6 6 MAN C6 C 13 65.182 0.05 . 1 . . . . . 225 M4' C6 . 50515 1 478 . 3 . 2 7 7 NAG H1 H 1 3.4093 0.05 . 1 . . . . . 226 GN5' H1 . 50515 1 479 . 3 . 2 7 7 NAG H2 H 1 3.3897 0.05 . 1 . . . . . 226 GN5' H2 . 50515 1 480 . 3 . 2 7 7 NAG H3 H 1 3.1844 0.05 . 1 . . . . . 226 GN5' H3 . 50515 1 481 . 3 . 2 7 7 NAG H4 H 1 3.3311 0.05 . 1 . . . . . 226 GN5' H4 . 50515 1 482 . 3 . 2 7 7 NAG H5 H 1 2.1138 0.05 . 1 . . . . . 226 GN5' H5 . 50515 1 483 . 3 . 2 7 7 NAG H8 H 1 2.022 0.05 . 1 . . . . . 226 GN5' H8 . 50515 1 484 . 3 . 2 7 7 NAG H61 H 1 3.2088 0.05 . 1 . . . . . 226 GN5' H61 . 50515 1 485 . 3 . 2 7 7 NAG H62 H 1 3.4533 0.05 . 1 . . . . . 226 GN5' H62 . 50515 1 486 . 3 . 2 7 7 NAG C1 C 13 99.26 0.05 . 1 . . . . . 226 GN5' C1 . 50515 1 487 . 3 . 2 7 7 NAG C2 C 13 55.214 0.05 . 1 . . . . . 226 GN5' C2 . 50515 1 488 . 3 . 2 7 7 NAG C3 C 13 75.436 0.05 . 1 . . . . . 226 GN5' C3 . 50515 1 489 . 3 . 2 7 7 NAG C4 C 13 70.748 0.05 . 1 . . . . . 226 GN5' C4 . 50515 1 490 . 3 . 2 7 7 NAG C5 C 13 77.585 0.05 . 1 . . . . . 226 GN5' C5 . 50515 1 491 . 3 . 2 7 7 NAG C6 C 13 61.568 0.05 . 1 . . . . . 226 GN5' C6 . 50515 1 492 . 3 . 2 7 7 NAG C7 C 13 177.36 0.05 . 1 . . . . . 226 GN5' C7 . 50515 1 493 . 3 . 2 7 7 NAG C8 C 13 25.03 0.05 . 1 . . . . . 226 GN5' C8 . 50515 1 494 . 3 . 2 7 7 NAG N N 15 121.26 0.05 . 1 . . . . . 226 GN5' N . 50515 1 495 . 3 . 2 7 7 NAG NH N 15 7.665 0.05 . 1 . . . . . 226 GN5' NH . 50515 1 496 . 3 . 2 8 8 FUC H1 H 1 4.7048 0.05 . 1 . . . . . 227 F H1 . 50515 1 497 . 3 . 2 8 8 FUC H2 H 1 3.6048 0.05 . 1 . . . . . 227 F H2 . 50515 1 498 . 3 . 2 8 8 FUC H3 H 1 3.4142 0.05 . 1 . . . . . 227 F H3 . 50515 1 499 . 3 . 2 8 8 FUC H4 H 1 2.6075 0.05 . 1 . . . . . 227 F H4 . 50515 1 500 . 3 . 2 8 8 FUC H5 H 1 3.1208 0.05 . 1 . . . . . 227 F H5 . 50515 1 501 . 3 . 2 8 8 FUC C1 C 13 101.8 0.05 . 1 . . . . . 227 F C1 . 50515 1 502 . 3 . 2 8 8 FUC C2 C 13 71.048 0.05 . 1 . . . . . 227 F C2 . 50515 1 503 . 3 . 2 8 8 FUC C3 C 13 71.92 0.05 . 1 . . . . . 227 F C3 . 50515 1 504 . 3 . 2 8 8 FUC C4 C 13 73.971 0.05 . 1 . . . . . 227 F C4 . 50515 1 505 . 3 . 2 8 8 FUC C5 C 13 68.795 0.05 . 1 . . . . . 227 F C5 . 50515 1 stop_ save_