data_27854 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27854 _Entry.Title ; Human DC-SIGN Carbohydrate Recognition Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-26 _Entry.Accession_date 2019-03-26 _Entry.Last_release_date 2019-03-26 _Entry.Original_release_date 2019-03-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Pablo Valverde . . . . 27854 2 Sandra Delgado . . . . 27854 3 J.Daniel Martinez . . . . 27854 4 Jesus Jimenez-Barbero . . . . 27854 5 Ana Arda . . . . 27854 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'CIC bioGUNE' . 27854 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27854 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 334 27854 '15N chemical shifts' 232 27854 '1H chemical shifts' 232 27854 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 3 . . 2022-04-04 2019-03-26 update BMRB 'update Polymer_type' 27854 2 . . 2020-01-10 2019-03-26 update BMRB 'update entry citation' 27854 1 . . 2019-07-18 2019-03-26 original author 'original release' 27854 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27854 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31283166 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Insights into DC-SIGN Binding to Self-Antigens: The Interaction with the Blood Group A/B Antigens ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 14 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1660 _Citation.Page_last 1671 _Citation.Year 2019 _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 Pablo Valverde . . . . 27854 1 2 Sandra Delgado . . . . 27854 1 3 J.Daniel Martinez . . . . 27854 1 4 Jean-Baptiste Vendeville . . . . 27854 1 5 Julien Malassis . . . . 27854 1 6 Bruno Linclau . . . . 27854 1 7 Niels-Christian Reichardt . . . . 27854 1 8 F.Javier Canada . . . . 27854 1 9 Jesus Jimenez-Barbero . . . . 27854 1 10 Ana Arda . . . . 27854 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'A and B histo blood groups' 27854 1 DC-SIGN 27854 1 'Molecular recognition' 27854 1 NMR 27854 1 'alpha-Gal epitope' 27854 1 self-antigens 27854 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27854 _Assembly.ID 1 _Assembly.Name 'DC-SIGN Carbohydrate Recognition Domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 20097 _Assembly.Enzyme_commission_number . _Assembly.Details ; Globular domain responsible for glycan recognition, that belongs to the extracelular domain (ECD) of the membrane protein DC-SIGN. ; _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 'DC-SIGN CRD' 1 $DC-SIGN_CRD A . yes native no no . 'Recognition of Carbohydrates' . 27854 1 2 'Calcium ion' 2 $entity_CA B . no native no no . 'Coordination to Carbohydrates' . 27854 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 29 29 SG . 1 . 1 CYS 40 40 SG . . . . . . . . . . . . 27854 1 2 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 150 150 SG . . . . . . . . . . . . 27854 1 3 disulfide single . 1 . 1 CYS 129 129 SG . 1 . 1 CYS 142 142 SG . . . . . . . . . . . . 27854 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1SL4 . . 'X-ray crystallography' 1.55 'Structure of the same CRD bound to Man4' . 27854 1 yes PDB 1SL5 . . 'X-ray crystallography' 1.8 'Structure of the same CRD bound to LNFP III' . 27854 1 yes PDB 2IT5 . . 'X-ray crystallography' 2.4 'Structure of the same CRD bound to Man6' . 27854 1 yes PDB 2IT6 . . 'X-ray crystallography' 1.95 'Structure of the same CRD bound to Man2' . 27854 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'C-type lectin' 27854 1 'Calcium-dependent receptor' 27854 1 'Pathogen recognition receptor (PRR)' 27854 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DC-SIGN_CRD _Entity.Sf_category entity _Entity.Sf_framecode DC-SIGN_CRD _Entity.Entry_ID 27854 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DC-SIGN_CRD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MGSSHHHHHHSSGLVPRGSH MAERLCHPCPWEWTFFQGNC YFMSNSQRNWHDSITACKEV GAQLVVIKSAEEQNFLQLQS SRSNRFTWMGLSDLNQEGTW QWVDGSPLLPSFKQYWNRGE PNNVGEEDCAEFSGNGWNDD KCNLAKFWICKKSAASCSRD EEQFLSPAPATPNPPPA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-26 (228-253) represent a non-native affinity tag. Residues 27-177 correspond to residues 254-404 in PDB 1SL5 (CRD domain). ; _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 177 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Carbohydrate Recognition Domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20097 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Formula mass (only CRD, no His-tag): 17230' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes PDB 1SL4 . 'DC-SIGN CRD' . . . . . . . . . . . . . . 27854 1 2 yes PDB 1SL5 . 'DC-SIGN CRD' . . . . . . . . . . . . . . 27854 1 3 yes PDB 2IT5 . 'DC-SIGN CRD' . . . . . . . . . . . . . . 27854 1 4 yes PDB 2IT6 . 'DC-SIGN CRD' . . . . . . . . . . . . . . 27854 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'C-type lectin' 27854 1 'Calcium-dependent receptor' 27854 1 'Pathogen recognition receptor (PRR)' 27854 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 228 MET . 27854 1 2 229 GLY . 27854 1 3 230 SER . 27854 1 4 231 SER . 27854 1 5 232 HIS . 27854 1 6 233 HIS . 27854 1 7 234 HIS . 27854 1 8 235 HIS . 27854 1 9 236 HIS . 27854 1 10 237 HIS . 27854 1 11 238 SER . 27854 1 12 239 SER . 27854 1 13 240 GLY . 27854 1 14 241 LEU . 27854 1 15 242 VAL . 27854 1 16 243 PRO . 27854 1 17 244 ARG . 27854 1 18 245 GLY . 27854 1 19 246 SER . 27854 1 20 247 HIS . 27854 1 21 248 MET . 27854 1 22 249 ALA . 27854 1 23 250 GLU . 27854 1 24 251 ARG . 27854 1 25 252 LEU . 27854 1 26 253 CYS . 27854 1 27 254 HIS . 27854 1 28 255 PRO . 27854 1 29 256 CYS . 27854 1 30 257 PRO . 27854 1 31 258 TRP . 27854 1 32 259 GLU . 27854 1 33 260 TRP . 27854 1 34 261 THR . 27854 1 35 262 PHE . 27854 1 36 263 PHE . 27854 1 37 264 GLN . 27854 1 38 265 GLY . 27854 1 39 266 ASN . 27854 1 40 267 CYS . 27854 1 41 268 TYR . 27854 1 42 269 PHE . 27854 1 43 270 MET . 27854 1 44 271 SER . 27854 1 45 272 ASN . 27854 1 46 273 SER . 27854 1 47 274 GLN . 27854 1 48 275 ARG . 27854 1 49 276 ASN . 27854 1 50 277 TRP . 27854 1 51 278 HIS . 27854 1 52 279 ASP . 27854 1 53 280 SER . 27854 1 54 281 ILE . 27854 1 55 282 THR . 27854 1 56 283 ALA . 27854 1 57 284 CYS . 27854 1 58 285 LYS . 27854 1 59 286 GLU . 27854 1 60 287 VAL . 27854 1 61 288 GLY . 27854 1 62 289 ALA . 27854 1 63 290 GLN . 27854 1 64 291 LEU . 27854 1 65 292 VAL . 27854 1 66 293 VAL . 27854 1 67 294 ILE . 27854 1 68 295 LYS . 27854 1 69 296 SER . 27854 1 70 297 ALA . 27854 1 71 298 GLU . 27854 1 72 299 GLU . 27854 1 73 300 GLN . 27854 1 74 301 ASN . 27854 1 75 302 PHE . 27854 1 76 303 LEU . 27854 1 77 304 GLN . 27854 1 78 305 LEU . 27854 1 79 306 GLN . 27854 1 80 307 SER . 27854 1 81 308 SER . 27854 1 82 309 ARG . 27854 1 83 310 SER . 27854 1 84 311 ASN . 27854 1 85 312 ARG . 27854 1 86 313 PHE . 27854 1 87 314 THR . 27854 1 88 315 TRP . 27854 1 89 316 MET . 27854 1 90 317 GLY . 27854 1 91 318 LEU . 27854 1 92 319 SER . 27854 1 93 320 ASP . 27854 1 94 321 LEU . 27854 1 95 322 ASN . 27854 1 96 323 GLN . 27854 1 97 324 GLU . 27854 1 98 325 GLY . 27854 1 99 326 THR . 27854 1 100 327 TRP . 27854 1 101 328 GLN . 27854 1 102 329 TRP . 27854 1 103 330 VAL . 27854 1 104 331 ASP . 27854 1 105 332 GLY . 27854 1 106 333 SER . 27854 1 107 334 PRO . 27854 1 108 335 LEU . 27854 1 109 336 LEU . 27854 1 110 337 PRO . 27854 1 111 338 SER . 27854 1 112 339 PHE . 27854 1 113 340 LYS . 27854 1 114 341 GLN . 27854 1 115 342 TYR . 27854 1 116 343 TRP . 27854 1 117 344 ASN . 27854 1 118 345 ARG . 27854 1 119 346 GLY . 27854 1 120 347 GLU . 27854 1 121 348 PRO . 27854 1 122 349 ASN . 27854 1 123 350 ASN . 27854 1 124 351 VAL . 27854 1 125 352 GLY . 27854 1 126 353 GLU . 27854 1 127 354 GLU . 27854 1 128 355 ASP . 27854 1 129 356 CYS . 27854 1 130 357 ALA . 27854 1 131 358 GLU . 27854 1 132 359 PHE . 27854 1 133 360 SER . 27854 1 134 361 GLY . 27854 1 135 362 ASN . 27854 1 136 363 GLY . 27854 1 137 364 TRP . 27854 1 138 365 ASN . 27854 1 139 366 ASP . 27854 1 140 367 ASP . 27854 1 141 368 LYS . 27854 1 142 369 CYS . 27854 1 143 370 ASN . 27854 1 144 371 LEU . 27854 1 145 372 ALA . 27854 1 146 373 LYS . 27854 1 147 374 PHE . 27854 1 148 375 TRP . 27854 1 149 376 ILE . 27854 1 150 377 CYS . 27854 1 151 378 LYS . 27854 1 152 379 LYS . 27854 1 153 380 SER . 27854 1 154 381 ALA . 27854 1 155 382 ALA . 27854 1 156 383 SER . 27854 1 157 384 CYS . 27854 1 158 385 SER . 27854 1 159 386 ARG . 27854 1 160 387 ASP . 27854 1 161 388 GLU . 27854 1 162 389 GLU . 27854 1 163 390 GLN . 27854 1 164 391 PHE . 27854 1 165 392 LEU . 27854 1 166 393 SER . 27854 1 167 394 PRO . 27854 1 168 395 ALA . 27854 1 169 396 PRO . 27854 1 170 397 ALA . 27854 1 171 398 THR . 27854 1 172 399 PRO . 27854 1 173 400 ASN . 27854 1 174 401 PRO . 27854 1 175 402 PRO . 27854 1 176 403 PRO . 27854 1 177 404 ALA . 27854 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27854 1 . GLY 2 2 27854 1 . SER 3 3 27854 1 . SER 4 4 27854 1 . HIS 5 5 27854 1 . HIS 6 6 27854 1 . HIS 7 7 27854 1 . HIS 8 8 27854 1 . HIS 9 9 27854 1 . HIS 10 10 27854 1 . SER 11 11 27854 1 . SER 12 12 27854 1 . GLY 13 13 27854 1 . LEU 14 14 27854 1 . VAL 15 15 27854 1 . PRO 16 16 27854 1 . ARG 17 17 27854 1 . GLY 18 18 27854 1 . SER 19 19 27854 1 . HIS 20 20 27854 1 . MET 21 21 27854 1 . ALA 22 22 27854 1 . GLU 23 23 27854 1 . ARG 24 24 27854 1 . LEU 25 25 27854 1 . CYS 26 26 27854 1 . HIS 27 27 27854 1 . PRO 28 28 27854 1 . CYS 29 29 27854 1 . PRO 30 30 27854 1 . TRP 31 31 27854 1 . GLU 32 32 27854 1 . TRP 33 33 27854 1 . THR 34 34 27854 1 . PHE 35 35 27854 1 . PHE 36 36 27854 1 . GLN 37 37 27854 1 . GLY 38 38 27854 1 . ASN 39 39 27854 1 . CYS 40 40 27854 1 . TYR 41 41 27854 1 . PHE 42 42 27854 1 . MET 43 43 27854 1 . SER 44 44 27854 1 . ASN 45 45 27854 1 . SER 46 46 27854 1 . GLN 47 47 27854 1 . ARG 48 48 27854 1 . ASN 49 49 27854 1 . TRP 50 50 27854 1 . HIS 51 51 27854 1 . ASP 52 52 27854 1 . SER 53 53 27854 1 . ILE 54 54 27854 1 . THR 55 55 27854 1 . ALA 56 56 27854 1 . CYS 57 57 27854 1 . LYS 58 58 27854 1 . GLU 59 59 27854 1 . VAL 60 60 27854 1 . GLY 61 61 27854 1 . ALA 62 62 27854 1 . GLN 63 63 27854 1 . LEU 64 64 27854 1 . VAL 65 65 27854 1 . VAL 66 66 27854 1 . ILE 67 67 27854 1 . LYS 68 68 27854 1 . SER 69 69 27854 1 . ALA 70 70 27854 1 . GLU 71 71 27854 1 . GLU 72 72 27854 1 . GLN 73 73 27854 1 . ASN 74 74 27854 1 . PHE 75 75 27854 1 . LEU 76 76 27854 1 . GLN 77 77 27854 1 . LEU 78 78 27854 1 . GLN 79 79 27854 1 . SER 80 80 27854 1 . SER 81 81 27854 1 . ARG 82 82 27854 1 . SER 83 83 27854 1 . ASN 84 84 27854 1 . ARG 85 85 27854 1 . PHE 86 86 27854 1 . THR 87 87 27854 1 . TRP 88 88 27854 1 . MET 89 89 27854 1 . GLY 90 90 27854 1 . LEU 91 91 27854 1 . SER 92 92 27854 1 . ASP 93 93 27854 1 . LEU 94 94 27854 1 . ASN 95 95 27854 1 . GLN 96 96 27854 1 . GLU 97 97 27854 1 . GLY 98 98 27854 1 . THR 99 99 27854 1 . TRP 100 100 27854 1 . GLN 101 101 27854 1 . TRP 102 102 27854 1 . VAL 103 103 27854 1 . ASP 104 104 27854 1 . GLY 105 105 27854 1 . SER 106 106 27854 1 . PRO 107 107 27854 1 . LEU 108 108 27854 1 . LEU 109 109 27854 1 . PRO 110 110 27854 1 . SER 111 111 27854 1 . PHE 112 112 27854 1 . LYS 113 113 27854 1 . GLN 114 114 27854 1 . TYR 115 115 27854 1 . TRP 116 116 27854 1 . ASN 117 117 27854 1 . ARG 118 118 27854 1 . GLY 119 119 27854 1 . GLU 120 120 27854 1 . PRO 121 121 27854 1 . ASN 122 122 27854 1 . ASN 123 123 27854 1 . VAL 124 124 27854 1 . GLY 125 125 27854 1 . GLU 126 126 27854 1 . GLU 127 127 27854 1 . ASP 128 128 27854 1 . CYS 129 129 27854 1 . ALA 130 130 27854 1 . GLU 131 131 27854 1 . PHE 132 132 27854 1 . SER 133 133 27854 1 . GLY 134 134 27854 1 . ASN 135 135 27854 1 . GLY 136 136 27854 1 . TRP 137 137 27854 1 . ASN 138 138 27854 1 . ASP 139 139 27854 1 . ASP 140 140 27854 1 . LYS 141 141 27854 1 . CYS 142 142 27854 1 . ASN 143 143 27854 1 . LEU 144 144 27854 1 . ALA 145 145 27854 1 . LYS 146 146 27854 1 . PHE 147 147 27854 1 . TRP 148 148 27854 1 . ILE 149 149 27854 1 . CYS 150 150 27854 1 . LYS 151 151 27854 1 . LYS 152 152 27854 1 . SER 153 153 27854 1 . ALA 154 154 27854 1 . ALA 155 155 27854 1 . SER 156 156 27854 1 . CYS 157 157 27854 1 . SER 158 158 27854 1 . ARG 159 159 27854 1 . ASP 160 160 27854 1 . GLU 161 161 27854 1 . GLU 162 162 27854 1 . GLN 163 163 27854 1 . PHE 164 164 27854 1 . LEU 165 165 27854 1 . SER 166 166 27854 1 . PRO 167 167 27854 1 . ALA 168 168 27854 1 . PRO 169 169 27854 1 . ALA 170 170 27854 1 . THR 171 171 27854 1 . PRO 172 172 27854 1 . ASN 173 173 27854 1 . PRO 174 174 27854 1 . PRO 175 175 27854 1 . PRO 176 176 27854 1 . ALA 177 177 27854 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 27854 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name entity_CA _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 40.078 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CALCIUM ION' BMRB 27854 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'CALCIUM ION' BMRB 27854 2 CA 'Three letter code' 27854 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CA $chem_comp_CA 27854 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27854 _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 $DC-SIGN_CRD . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'CD209 (CLEC4L)' . 27854 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 27854 _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 $DC-SIGN_CRD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET15b . . . 27854 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 27854 _Chem_comp.ID CA _Chem_comp.Provenance PDB _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CA _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Ca/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 27854 CA InChI=1S/Ca/q+2 InChI InChI 1.03 27854 CA [Ca++] SMILES CACTVS 3.341 27854 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 27854 CA [Ca+2] SMILES ACDLabs 10.04 27854 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 27854 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27854 CA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID calcium 'SYSTEMATIC NAME' ACDLabs 10.04 27854 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27854 CA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CA CA CA CA . CA . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 27854 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_CRD_D-Mannose _Sample.Sf_category sample _Sample.Sf_framecode CRD_D-Mannose _Sample.Entry_ID 27854 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DC-SIGN CRD' '[U-13C; U-15N]' . . 1 $DC-SIGN_CRD . . 225 . . uM . . . . 27854 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 27854 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27854 1 4 'calcium chloride' 'natural abundance' . . . . . . 4 . . mM . . . . 27854 1 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27854 1 6 D-Mannose 'natural abundance' . . . . . . 30 . . mM . . . . 27854 1 stop_ save_ save_Free_CRD _Sample.Sf_category sample _Sample.Sf_framecode Free_CRD _Sample.Entry_ID 27854 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'DC-SIGN CRD' '[U-13C; U-15N]' . . 1 $DC-SIGN_CRD . . 200 . . uM . . . . 27854 2 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 27854 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 27854 2 4 'calcium chloride' 'natural abundance' . . . . . . 4 . . mM . . . . 27854 2 5 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 27854 2 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 27854 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.351 . M 27854 1 pH 8 . pH 27854 1 pressure 1 . atm 27854 1 temperature 310 . K 27854 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27854 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27854 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 27854 1 processing . 27854 1 stop_ save_ save_CARANMR _Software.Sf_category software _Software.Sf_framecode CARANMR _Software.Entry_ID 27854 _Software.ID 2 _Software.Type . _Software.Name CARANMR _Software.Version 1.9.1.0 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27854 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27854 2 'data analysis' . 27854 2 'peak picking' . 27854 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27854 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27854 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27854 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 27854 _Experiment_list.ID 1 _Experiment_list.Details ; As explained in the publication, molecular dynamics of the free CRD complicated the assignment of loop regions through triple resonance. The CBCACONH and HNCACB experiments were re-acquired in the presence of D-Mannose to reduce broadening and signal loss. ; 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 . . . . . . . . . . . . 2 $Free_CRD isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 2 '3D HNCA' no . . . . . . . . . . . . 2 $Free_CRD isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 3 '3D HN(CO)CA' no . . . . . . . . . . . . 2 $Free_CRD isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 2 $Free_CRD isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $CRD_D-Mannose isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $CRD_D-Mannose isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 7 '3D HNCACB' no . . . . . . . . . . . . 1 $CRD_D-Mannose isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27854 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27854 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 TMS 'methyl protons' . . . . ppm 0.00 external direct 0.25145020 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27854 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27854 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 external direct 0.10136767 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . 27854 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27854 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 5 '2D 1H-15N HSQC' . . . 27854 1 6 '3D CBCA(CO)NH' . . . 27854 1 7 '3D HNCACB' . . . 27854 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 27 27 HIS H H 1 7.674 0.020 . 1 . . . . . 254 HIS H . 27854 1 2 . 1 . 1 27 27 HIS CA C 13 59.011 0.3 . 1 . . . . . 254 HIS CA . 27854 1 3 . 1 . 1 27 27 HIS CB C 13 34.464 0.3 . 1 . . . . . 254 HIS CB . 27854 1 4 . 1 . 1 27 27 HIS N N 15 118.701 0.3 . 1 . . . . . 254 HIS N . 27854 1 5 . 1 . 1 33 33 TRP H H 1 8.568 0.020 . 1 . . . . . 260 TRP H . 27854 1 6 . 1 . 1 33 33 TRP CA C 13 57.184 0.3 . 1 . . . . . 260 TRP CA . 27854 1 7 . 1 . 1 33 33 TRP CB C 13 29.517 0.3 . 1 . . . . . 260 TRP CB . 27854 1 8 . 1 . 1 33 33 TRP N N 15 120.963 0.3 . 1 . . . . . 260 TRP N . 27854 1 9 . 1 . 1 34 34 THR H H 1 9.777 0.020 . 1 . . . . . 261 THR H . 27854 1 10 . 1 . 1 34 34 THR CA C 13 62.871 0.3 . 1 . . . . . 261 THR CA . 27854 1 11 . 1 . 1 34 34 THR CB C 13 71.752 0.3 . 1 . . . . . 261 THR CB . 27854 1 12 . 1 . 1 34 34 THR N N 15 118.940 0.3 . 1 . . . . . 261 THR N . 27854 1 13 . 1 . 1 35 35 PHE H H 1 9.048 0.020 . 1 . . . . . 262 PHE H . 27854 1 14 . 1 . 1 35 35 PHE CA C 13 57.832 0.3 . 1 . . . . . 262 PHE CA . 27854 1 15 . 1 . 1 35 35 PHE CB C 13 40.505 0.3 . 1 . . . . . 262 PHE CB . 27854 1 16 . 1 . 1 35 35 PHE N N 15 128.929 0.3 . 1 . . . . . 262 PHE N . 27854 1 17 . 1 . 1 36 36 PHE H H 1 8.702 0.020 . 1 . . . . . 263 PHE H . 27854 1 18 . 1 . 1 36 36 PHE CA C 13 58.886 0.3 . 1 . . . . . 263 PHE CA . 27854 1 19 . 1 . 1 36 36 PHE CB C 13 40.888 0.3 . 1 . . . . . 263 PHE CB . 27854 1 20 . 1 . 1 36 36 PHE N N 15 126.810 0.3 . 1 . . . . . 263 PHE N . 27854 1 21 . 1 . 1 38 38 GLY H H 1 5.845 0.020 . 1 . . . . . 265 GLY H . 27854 1 22 . 1 . 1 38 38 GLY CA C 13 45.622 0.3 . 1 . . . . . 265 GLY CA . 27854 1 23 . 1 . 1 38 38 GLY N N 15 101.760 0.3 . 1 . . . . . 265 GLY N . 27854 1 24 . 1 . 1 39 39 ASN H H 1 7.586 0.020 . 1 . . . . . 266 ASN H . 27854 1 25 . 1 . 1 39 39 ASN CA C 13 52.229 0.3 . 1 . . . . . 266 ASN CA . 27854 1 26 . 1 . 1 39 39 ASN CB C 13 43.912 0.3 . 1 . . . . . 266 ASN CB . 27854 1 27 . 1 . 1 39 39 ASN N N 15 118.020 0.3 . 1 . . . . . 266 ASN N . 27854 1 28 . 1 . 1 40 40 CYS H H 1 9.318 0.020 . 1 . . . . . 267 CYS H . 27854 1 29 . 1 . 1 40 40 CYS CA C 13 53.405 0.3 . 1 . . . . . 267 CYS CA . 27854 1 30 . 1 . 1 40 40 CYS CB C 13 43.060 0.3 . 1 . . . . . 267 CYS CB . 27854 1 31 . 1 . 1 40 40 CYS N N 15 116.914 0.3 . 1 . . . . . 267 CYS N . 27854 1 32 . 1 . 1 41 41 TYR H H 1 9.976 0.020 . 1 . . . . . 268 TYR H . 27854 1 33 . 1 . 1 41 41 TYR CA C 13 56.984 0.3 . 1 . . . . . 268 TYR CA . 27854 1 34 . 1 . 1 41 41 TYR CB C 13 42.044 0.3 . 1 . . . . . 268 TYR CB . 27854 1 35 . 1 . 1 41 41 TYR N N 15 121.359 0.3 . 1 . . . . . 268 TYR N . 27854 1 36 . 1 . 1 42 42 PHE H H 1 8.551 0.020 . 1 . . . . . 269 PHE H . 27854 1 37 . 1 . 1 42 42 PHE CA C 13 55.307 0.3 . 1 . . . . . 269 PHE CA . 27854 1 38 . 1 . 1 42 42 PHE CB C 13 40.441 0.3 . 1 . . . . . 269 PHE CB . 27854 1 39 . 1 . 1 42 42 PHE N N 15 124.995 0.3 . 1 . . . . . 269 PHE N . 27854 1 40 . 1 . 1 43 43 MET H H 1 7.755 0.020 . 1 . . . . . 270 MET H . 27854 1 41 . 1 . 1 43 43 MET CA C 13 53.927 0.3 . 1 . . . . . 270 MET CA . 27854 1 42 . 1 . 1 43 43 MET CB C 13 31.567 0.3 . 1 . . . . . 270 MET CB . 27854 1 43 . 1 . 1 43 43 MET N N 15 128.084 0.3 . 1 . . . . . 270 MET N . 27854 1 44 . 1 . 1 44 44 SER H H 1 7.756 0.020 . 1 . . . . . 271 SER H . 27854 1 45 . 1 . 1 44 44 SER CA C 13 59.086 0.3 . 1 . . . . . 271 SER CA . 27854 1 46 . 1 . 1 44 44 SER CB C 13 62.241 0.3 . 1 . . . . . 271 SER CB . 27854 1 47 . 1 . 1 44 44 SER N N 15 120.538 0.3 . 1 . . . . . 271 SER N . 27854 1 48 . 1 . 1 46 46 SER H H 1 7.288 0.020 . 1 . . . . . 273 SER H . 27854 1 49 . 1 . 1 46 46 SER CA C 13 56.784 0.3 . 1 . . . . . 273 SER CA . 27854 1 50 . 1 . 1 46 46 SER CB C 13 71.390 0.3 . 1 . . . . . 273 SER CB . 27854 1 51 . 1 . 1 46 46 SER N N 15 113.869 0.3 . 1 . . . . . 273 SER N . 27854 1 52 . 1 . 1 47 47 GLN H H 1 8.245 0.020 . 1 . . . . . 274 GLN H . 27854 1 53 . 1 . 1 47 47 GLN CA C 13 54.857 0.3 . 1 . . . . . 274 GLN CA . 27854 1 54 . 1 . 1 47 47 GLN CB C 13 31.945 0.3 . 1 . . . . . 274 GLN CB . 27854 1 55 . 1 . 1 47 47 GLN N N 15 116.465 0.3 . 1 . . . . . 274 GLN N . 27854 1 56 . 1 . 1 48 48 ARG H H 1 9.676 0.020 . 1 . . . . . 275 ARG H . 27854 1 57 . 1 . 1 48 48 ARG CA C 13 55.627 0.3 . 1 . . . . . 275 ARG CA . 27854 1 58 . 1 . 1 48 48 ARG CB C 13 37.173 0.3 . 1 . . . . . 275 ARG CB . 27854 1 59 . 1 . 1 48 48 ARG N N 15 123.144 0.3 . 1 . . . . . 275 ARG N . 27854 1 60 . 1 . 1 49 49 ASN H H 1 9.528 0.020 . 1 . . . . . 276 ASN H . 27854 1 61 . 1 . 1 49 49 ASN CA C 13 52.754 0.3 . 1 . . . . . 276 ASN CA . 27854 1 62 . 1 . 1 49 49 ASN CB C 13 37.550 0.3 . 1 . . . . . 276 ASN CB . 27854 1 63 . 1 . 1 49 49 ASN N N 15 120.329 0.3 . 1 . . . . . 276 ASN N . 27854 1 64 . 1 . 1 50 50 TRP H H 1 8.032 0.020 . 1 . . . . . 277 TRP H . 27854 1 65 . 1 . 1 50 50 TRP CA C 13 64.242 0.3 . 1 . . . . . 277 TRP CA . 27854 1 66 . 1 . 1 50 50 TRP CB C 13 31.000 0.3 . 1 . . . . . 277 TRP CB . 27854 1 67 . 1 . 1 50 50 TRP N N 15 121.593 0.3 . 1 . . . . . 277 TRP N . 27854 1 68 . 1 . 1 51 51 HIS H H 1 7.362 0.020 . 1 . . . . . 278 HIS H . 27854 1 69 . 1 . 1 51 51 HIS CA C 13 60.363 0.3 . 1 . . . . . 278 HIS CA . 27854 1 70 . 1 . 1 51 51 HIS CB C 13 30.348 0.3 . 1 . . . . . 278 HIS CB . 27854 1 71 . 1 . 1 51 51 HIS N N 15 114.705 0.3 . 1 . . . . . 278 HIS N . 27854 1 72 . 1 . 1 52 52 ASP H H 1 8.960 0.020 . 1 . . . . . 279 ASP H . 27854 1 73 . 1 . 1 52 52 ASP CA C 13 56.133 0.3 . 1 . . . . . 279 ASP CA . 27854 1 74 . 1 . 1 52 52 ASP CB C 13 39.251 0.3 . 1 . . . . . 279 ASP CB . 27854 1 75 . 1 . 1 52 52 ASP N N 15 119.063 0.3 . 1 . . . . . 279 ASP N . 27854 1 76 . 1 . 1 53 53 SER H H 1 8.065 0.020 . 1 . . . . . 280 SER H . 27854 1 77 . 1 . 1 53 53 SER CA C 13 63.216 0.3 . 1 . . . . . 280 SER CA . 27854 1 78 . 1 . 1 53 53 SER CB C 13 62.052 0.3 . 1 . . . . . 280 SER CB . 27854 1 79 . 1 . 1 53 53 SER N N 15 124.094 0.3 . 1 . . . . . 280 SER N . 27854 1 80 . 1 . 1 54 54 ILE H H 1 7.042 0.020 . 1 . . . . . 281 ILE H . 27854 1 81 . 1 . 1 54 54 ILE CA C 13 65.193 0.3 . 1 . . . . . 281 ILE CA . 27854 1 82 . 1 . 1 54 54 ILE CB C 13 37.110 0.3 . 1 . . . . . 281 ILE CB . 27854 1 83 . 1 . 1 54 54 ILE N N 15 122.026 0.3 . 1 . . . . . 281 ILE N . 27854 1 84 . 1 . 1 55 55 THR H H 1 7.318 0.020 . 1 . . . . . 282 THR H . 27854 1 85 . 1 . 1 55 55 THR CA C 13 66.244 0.3 . 1 . . . . . 282 THR CA . 27854 1 86 . 1 . 1 55 55 THR CB C 13 68.288 0.3 . 1 . . . . . 282 THR CB . 27854 1 87 . 1 . 1 55 55 THR N N 15 116.166 0.3 . 1 . . . . . 282 THR N . 27854 1 88 . 1 . 1 56 56 ALA H H 1 7.773 0.020 . 1 . . . . . 283 ALA H . 27854 1 89 . 1 . 1 56 56 ALA CA C 13 55.032 0.3 . 1 . . . . . 283 ALA CA . 27854 1 90 . 1 . 1 56 56 ALA CB C 13 17.763 0.3 . 1 . . . . . 283 ALA CB . 27854 1 91 . 1 . 1 56 56 ALA N N 15 123.668 0.3 . 1 . . . . . 283 ALA N . 27854 1 92 . 1 . 1 57 57 CYS H H 1 7.741 0.020 . 1 . . . . . 284 CYS H . 27854 1 93 . 1 . 1 57 57 CYS CA C 13 55.107 0.3 . 1 . . . . . 284 CYS CA . 27854 1 94 . 1 . 1 57 57 CYS CB C 13 36.102 0.3 . 1 . . . . . 284 CYS CB . 27854 1 95 . 1 . 1 57 57 CYS N N 15 113.249 0.3 . 1 . . . . . 284 CYS N . 27854 1 96 . 1 . 1 58 58 LYS H H 1 8.275 0.020 . 1 . . . . . 285 LYS H . 27854 1 97 . 1 . 1 58 58 LYS CA C 13 60.187 0.3 . 1 . . . . . 285 LYS CA . 27854 1 98 . 1 . 1 58 58 LYS CB C 13 32.136 0.3 . 1 . . . . . 285 LYS CB . 27854 1 99 . 1 . 1 58 58 LYS N N 15 124.366 0.3 . 1 . . . . . 285 LYS N . 27854 1 100 . 1 . 1 59 59 GLU H H 1 8.189 0.020 . 1 . . . . . 286 GLU H . 27854 1 101 . 1 . 1 59 59 GLU CA C 13 59.086 0.3 . 1 . . . . . 286 GLU CA . 27854 1 102 . 1 . 1 59 59 GLU CB C 13 30.181 0.3 . 1 . . . . . 286 GLU CB . 27854 1 103 . 1 . 1 59 59 GLU N N 15 119.058 0.3 . 1 . . . . . 286 GLU N . 27854 1 104 . 1 . 1 60 60 VAL H H 1 7.155 0.020 . 1 . . . . . 287 VAL H . 27854 1 105 . 1 . 1 60 60 VAL CA C 13 59.812 0.3 . 1 . . . . . 287 VAL CA . 27854 1 106 . 1 . 1 60 60 VAL CB C 13 30.859 0.3 . 1 . . . . . 287 VAL CB . 27854 1 107 . 1 . 1 60 60 VAL N N 15 108.856 0.3 . 1 . . . . . 287 VAL N . 27854 1 108 . 1 . 1 61 61 GLY H H 1 7.829 0.020 . 1 . . . . . 288 GLY H . 27854 1 109 . 1 . 1 61 61 GLY CA C 13 46.873 0.3 . 1 . . . . . 288 GLY CA . 27854 1 110 . 1 . 1 61 61 GLY N N 15 109.122 0.3 . 1 . . . . . 288 GLY N . 27854 1 111 . 1 . 1 62 62 ALA H H 1 8.271 0.020 . 1 . . . . . 289 ALA H . 27854 1 112 . 1 . 1 62 62 ALA CA C 13 49.826 0.3 . 1 . . . . . 289 ALA CA . 27854 1 113 . 1 . 1 62 62 ALA CB C 13 24.471 0.3 . 1 . . . . . 289 ALA CB . 27854 1 114 . 1 . 1 62 62 ALA N N 15 121.967 0.3 . 1 . . . . . 289 ALA N . 27854 1 115 . 1 . 1 63 63 GLN H H 1 8.005 0.020 . 1 . . . . . 290 GLN H . 27854 1 116 . 1 . 1 63 63 GLN CA C 13 53.881 0.3 . 1 . . . . . 290 GLN CA . 27854 1 117 . 1 . 1 63 63 GLN CB C 13 33.670 0.3 . 1 . . . . . 290 GLN CB . 27854 1 118 . 1 . 1 63 63 GLN N N 15 117.255 0.3 . 1 . . . . . 290 GLN N . 27854 1 119 . 1 . 1 64 64 LEU H H 1 8.872 0.020 . 1 . . . . . 291 LEU H . 27854 1 120 . 1 . 1 64 64 LEU CA C 13 57.560 0.3 . 1 . . . . . 291 LEU CA . 27854 1 121 . 1 . 1 64 64 LEU CB C 13 43.219 0.3 . 1 . . . . . 291 LEU CB . 27854 1 122 . 1 . 1 64 64 LEU N N 15 132.145 0.3 . 1 . . . . . 291 LEU N . 27854 1 123 . 1 . 1 65 65 VAL H H 1 7.854 0.020 . 1 . . . . . 292 VAL H . 27854 1 124 . 1 . 1 65 65 VAL CA C 13 65.068 0.3 . 1 . . . . . 292 VAL CA . 27854 1 125 . 1 . 1 65 65 VAL CB C 13 33.478 0.3 . 1 . . . . . 292 VAL CB . 27854 1 126 . 1 . 1 65 65 VAL N N 15 122.716 0.3 . 1 . . . . . 292 VAL N . 27854 1 127 . 1 . 1 66 66 VAL H H 1 6.974 0.020 . 1 . . . . . 293 VAL H . 27854 1 128 . 1 . 1 66 66 VAL CA C 13 60.212 0.3 . 1 . . . . . 293 VAL CA . 27854 1 129 . 1 . 1 66 66 VAL CB C 13 32.328 0.3 . 1 . . . . . 293 VAL CB . 27854 1 130 . 1 . 1 66 66 VAL N N 15 127.025 0.3 . 1 . . . . . 293 VAL N . 27854 1 131 . 1 . 1 68 68 LYS H H 1 9.030 0.020 . 1 . . . . . 295 LYS H . 27854 1 132 . 1 . 1 68 68 LYS CA C 13 54.431 0.3 . 1 . . . . . 295 LYS CA . 27854 1 133 . 1 . 1 68 68 LYS CB C 13 34.308 0.3 . 1 . . . . . 295 LYS CB . 27854 1 134 . 1 . 1 68 68 LYS N N 15 122.769 0.3 . 1 . . . . . 295 LYS N . 27854 1 135 . 1 . 1 69 69 SER H H 1 7.737 0.020 . 1 . . . . . 296 SER H . 27854 1 136 . 1 . 1 69 69 SER CA C 13 57.284 0.3 . 1 . . . . . 296 SER CA . 27854 1 137 . 1 . 1 69 69 SER CB C 13 67.406 0.3 . 1 . . . . . 296 SER CB . 27854 1 138 . 1 . 1 69 69 SER N N 15 112.526 0.3 . 1 . . . . . 296 SER N . 27854 1 139 . 1 . 1 72 72 GLU H H 1 7.973 0.020 . 1 . . . . . 299 GLU H . 27854 1 140 . 1 . 1 72 72 GLU CA C 13 59.437 0.3 . 1 . . . . . 299 GLU CA . 27854 1 141 . 1 . 1 72 72 GLU CB C 13 30.496 0.3 . 1 . . . . . 299 GLU CB . 27854 1 142 . 1 . 1 72 72 GLU N N 15 122.716 0.3 . 1 . . . . . 299 GLU N . 27854 1 143 . 1 . 1 73 73 GLN H H 1 7.783 0.020 . 1 . . . . . 300 GLN H . 27854 1 144 . 1 . 1 73 73 GLN CA C 13 58.386 0.3 . 1 . . . . . 300 GLN CA . 27854 1 145 . 1 . 1 73 73 GLN CB C 13 25.685 0.3 . 1 . . . . . 300 GLN CB . 27854 1 146 . 1 . 1 73 73 GLN N N 15 121.559 0.3 . 1 . . . . . 300 GLN N . 27854 1 147 . 1 . 1 74 74 ASN H H 1 8.150 0.020 . 1 . . . . . 301 ASN H . 27854 1 148 . 1 . 1 74 74 ASN CA C 13 56.433 0.3 . 1 . . . . . 301 ASN CA . 27854 1 149 . 1 . 1 74 74 ASN CB C 13 38.432 0.3 . 1 . . . . . 301 ASN CB . 27854 1 150 . 1 . 1 74 74 ASN N N 15 117.007 0.3 . 1 . . . . . 301 ASN N . 27854 1 151 . 1 . 1 75 75 PHE H H 1 7.479 0.020 . 1 . . . . . 302 PHE H . 27854 1 152 . 1 . 1 75 75 PHE CA C 13 60.288 0.3 . 1 . . . . . 302 PHE CA . 27854 1 153 . 1 . 1 75 75 PHE CB C 13 39.377 0.3 . 1 . . . . . 302 PHE CB . 27854 1 154 . 1 . 1 75 75 PHE N N 15 119.603 0.3 . 1 . . . . . 302 PHE N . 27854 1 155 . 1 . 1 76 76 LEU H H 1 8.009 0.020 . 1 . . . . . 303 LEU H . 27854 1 156 . 1 . 1 76 76 LEU CA C 13 56.884 0.3 . 1 . . . . . 303 LEU CA . 27854 1 157 . 1 . 1 76 76 LEU CB C 13 42.778 0.3 . 1 . . . . . 303 LEU CB . 27854 1 158 . 1 . 1 76 76 LEU N N 15 119.892 0.3 . 1 . . . . . 303 LEU N . 27854 1 159 . 1 . 1 77 77 GLN H H 1 8.861 0.020 . 1 . . . . . 304 GLN H . 27854 1 160 . 1 . 1 77 77 GLN CA C 13 58.761 0.3 . 1 . . . . . 304 GLN CA . 27854 1 161 . 1 . 1 77 77 GLN CB C 13 29.362 0.3 . 1 . . . . . 304 GLN CB . 27854 1 162 . 1 . 1 77 77 GLN N N 15 121.904 0.3 . 1 . . . . . 304 GLN N . 27854 1 163 . 1 . 1 78 78 LEU H H 1 7.297 0.020 . 1 . . . . . 305 LEU H . 27854 1 164 . 1 . 1 78 78 LEU CA C 13 57.359 0.3 . 1 . . . . . 305 LEU CA . 27854 1 165 . 1 . 1 78 78 LEU CB C 13 41.591 0.3 . 1 . . . . . 305 LEU CB . 27854 1 166 . 1 . 1 78 78 LEU N N 15 118.037 0.3 . 1 . . . . . 305 LEU N . 27854 1 167 . 1 . 1 79 79 GLN H H 1 7.205 0.020 . 1 . . . . . 306 GLN H . 27854 1 168 . 1 . 1 79 79 GLN CA C 13 57.860 0.3 . 1 . . . . . 306 GLN CA . 27854 1 169 . 1 . 1 79 79 GLN CB C 13 27.284 0.3 . 1 . . . . . 306 GLN CB . 27854 1 170 . 1 . 1 79 79 GLN N N 15 115.923 0.3 . 1 . . . . . 306 GLN N . 27854 1 171 . 1 . 1 80 80 SER H H 1 7.372 0.020 . 1 . . . . . 307 SER H . 27854 1 172 . 1 . 1 80 80 SER CA C 13 61.614 0.3 . 1 . . . . . 307 SER CA . 27854 1 173 . 1 . 1 80 80 SER CB C 13 63.060 0.3 . 1 . . . . . 307 SER CB . 27854 1 174 . 1 . 1 80 80 SER N N 15 113.772 0.3 . 1 . . . . . 307 SER N . 27854 1 175 . 1 . 1 81 81 SER H H 1 8.521 0.020 . 1 . . . . . 308 SER H . 27854 1 176 . 1 . 1 81 81 SER CA C 13 61.013 0.3 . 1 . . . . . 308 SER CA . 27854 1 177 . 1 . 1 81 81 SER CB C 13 62.991 0.3 . 1 . . . . . 308 SER CB . 27854 1 178 . 1 . 1 81 81 SER N N 15 117.639 0.3 . 1 . . . . . 308 SER N . 27854 1 179 . 1 . 1 82 82 ARG H H 1 8.176 0.020 . 1 . . . . . 309 ARG H . 27854 1 180 . 1 . 1 82 82 ARG CA C 13 58.536 0.3 . 1 . . . . . 309 ARG CA . 27854 1 181 . 1 . 1 82 82 ARG CB C 13 30.284 0.3 . 1 . . . . . 309 ARG CB . 27854 1 182 . 1 . 1 82 82 ARG N N 15 121.474 0.3 . 1 . . . . . 309 ARG N . 27854 1 183 . 1 . 1 85 85 ARG H H 1 7.502 0.020 . 1 . . . . . 312 ARG H . 27854 1 184 . 1 . 1 85 85 ARG CA C 13 55.457 0.3 . 1 . . . . . 312 ARG CA . 27854 1 185 . 1 . 1 85 85 ARG CB C 13 32.386 0.3 . 1 . . . . . 312 ARG CB . 27854 1 186 . 1 . 1 85 85 ARG N N 15 116.558 0.3 . 1 . . . . . 312 ARG N . 27854 1 187 . 1 . 1 86 86 PHE H H 1 8.495 0.020 . 1 . . . . . 313 PHE H . 27854 1 188 . 1 . 1 86 86 PHE CA C 13 57.832 0.3 . 1 . . . . . 313 PHE CA . 27854 1 189 . 1 . 1 86 86 PHE CB C 13 37.173 0.3 . 1 . . . . . 313 PHE CB . 27854 1 190 . 1 . 1 86 86 PHE N N 15 127.923 0.3 . 1 . . . . . 313 PHE N . 27854 1 191 . 1 . 1 87 87 THR H H 1 7.685 0.020 . 1 . . . . . 314 THR H . 27854 1 192 . 1 . 1 87 87 THR CA C 13 61.289 0.3 . 1 . . . . . 314 THR CA . 27854 1 193 . 1 . 1 87 87 THR CB C 13 73.264 0.3 . 1 . . . . . 314 THR CB . 27854 1 194 . 1 . 1 87 87 THR N N 15 120.572 0.3 . 1 . . . . . 314 THR N . 27854 1 195 . 1 . 1 88 88 TRP H H 1 9.976 0.020 . 1 . . . . . 315 TRP H . 27854 1 196 . 1 . 1 88 88 TRP CA C 13 57.960 0.3 . 1 . . . . . 315 TRP CA . 27854 1 197 . 1 . 1 88 88 TRP CB C 13 34.423 0.3 . 1 . . . . . 315 TRP CB . 27854 1 198 . 1 . 1 88 88 TRP N N 15 127.192 0.3 . 1 . . . . . 315 TRP N . 27854 1 199 . 1 . 1 89 89 MET H H 1 8.512 0.020 . 1 . . . . . 316 MET H . 27854 1 200 . 1 . 1 89 89 MET CA C 13 53.055 0.3 . 1 . . . . . 316 MET CA . 27854 1 201 . 1 . 1 89 89 MET CB C 13 38.117 0.3 . 1 . . . . . 316 MET CB . 27854 1 202 . 1 . 1 89 89 MET N N 15 113.295 0.3 . 1 . . . . . 316 MET N . 27854 1 203 . 1 . 1 90 90 GLY H H 1 9.673 0.020 . 1 . . . . . 317 GLY H . 27854 1 204 . 1 . 1 90 90 GLY CA C 13 48.750 0.3 . 1 . . . . . 317 GLY CA . 27854 1 205 . 1 . 1 90 90 GLY N N 15 111.165 0.3 . 1 . . . . . 317 GLY N . 27854 1 206 . 1 . 1 91 91 LEU H H 1 8.251 0.020 . 1 . . . . . 318 LEU H . 27854 1 207 . 1 . 1 91 91 LEU CA C 13 54.882 0.3 . 1 . . . . . 318 LEU CA . 27854 1 208 . 1 . 1 91 91 LEU CB C 13 46.746 0.3 . 1 . . . . . 318 LEU CB . 27854 1 209 . 1 . 1 91 91 LEU N N 15 128.245 0.3 . 1 . . . . . 318 LEU N . 27854 1 210 . 1 . 1 92 92 SER H H 1 8.467 0.020 . 1 . . . . . 319 SER H . 27854 1 211 . 1 . 1 92 92 SER CA C 13 58.736 0.3 . 1 . . . . . 319 SER CA . 27854 1 212 . 1 . 1 92 92 SER CB C 13 68.162 0.3 . 1 . . . . . 319 SER CB . 27854 1 213 . 1 . 1 92 92 SER N N 15 120.147 0.3 . 1 . . . . . 319 SER N . 27854 1 214 . 1 . 1 93 93 ASP H H 1 7.791 0.020 . 1 . . . . . 320 ASP H . 27854 1 215 . 1 . 1 93 93 ASP CA C 13 51.603 0.3 . 1 . . . . . 320 ASP CA . 27854 1 216 . 1 . 1 93 93 ASP CB C 13 37.595 0.3 . 1 . . . . . 320 ASP CB . 27854 1 217 . 1 . 1 93 93 ASP N N 15 123.771 0.3 . 1 . . . . . 320 ASP N . 27854 1 218 . 1 . 1 94 94 LEU H H 1 6.688 0.020 . 1 . . . . . 321 LEU H . 27854 1 219 . 1 . 1 94 94 LEU CA C 13 57.184 0.3 . 1 . . . . . 321 LEU CA . 27854 1 220 . 1 . 1 94 94 LEU CB C 13 43.827 0.3 . 1 . . . . . 321 LEU CB . 27854 1 221 . 1 . 1 94 94 LEU N N 15 119.694 0.3 . 1 . . . . . 321 LEU N . 27854 1 222 . 1 . 1 96 96 GLN H H 1 7.641 0.020 . 1 . . . . . 323 GLN H . 27854 1 223 . 1 . 1 96 96 GLN CA C 13 55.182 0.3 . 1 . . . . . 323 GLN CA . 27854 1 224 . 1 . 1 96 96 GLN CB C 13 30.457 0.3 . 1 . . . . . 323 GLN CB . 27854 1 225 . 1 . 1 96 96 GLN N N 15 120.538 0.3 . 1 . . . . . 323 GLN N . 27854 1 226 . 1 . 1 97 97 GLU H H 1 8.007 0.020 . 1 . . . . . 324 GLU H . 27854 1 227 . 1 . 1 97 97 GLU CA C 13 56.884 0.3 . 1 . . . . . 324 GLU CA . 27854 1 228 . 1 . 1 97 97 GLU CB C 13 28.351 0.3 . 1 . . . . . 324 GLU CB . 27854 1 229 . 1 . 1 97 97 GLU N N 15 128.479 0.3 . 1 . . . . . 324 GLU N . 27854 1 230 . 1 . 1 98 98 GLY H H 1 10.563 0.020 . 1 . . . . . 325 GLY H . 27854 1 231 . 1 . 1 98 98 GLY CA C 13 45.040 0.3 . 1 . . . . . 325 GLY CA . 27854 1 232 . 1 . 1 98 98 GLY N N 15 119.798 0.3 . 1 . . . . . 325 GLY N . 27854 1 233 . 1 . 1 99 99 THR H H 1 8.530 0.020 . 1 . . . . . 326 THR H . 27854 1 234 . 1 . 1 99 99 THR CA C 13 61.564 0.3 . 1 . . . . . 326 THR CA . 27854 1 235 . 1 . 1 99 99 THR CB C 13 69.233 0.3 . 1 . . . . . 326 THR CB . 27854 1 236 . 1 . 1 99 99 THR N N 15 121.355 0.3 . 1 . . . . . 326 THR N . 27854 1 237 . 1 . 1 100 100 TRP H H 1 8.723 0.020 . 1 . . . . . 327 TRP H . 27854 1 238 . 1 . 1 100 100 TRP CA C 13 57.710 0.3 . 1 . . . . . 327 TRP CA . 27854 1 239 . 1 . 1 100 100 TRP CB C 13 29.299 0.3 . 1 . . . . . 327 TRP CB . 27854 1 240 . 1 . 1 100 100 TRP N N 15 128.920 0.3 . 1 . . . . . 327 TRP N . 27854 1 241 . 1 . 1 101 101 GLN H H 1 9.050 0.020 . 1 . . . . . 328 GLN H . 27854 1 242 . 1 . 1 101 101 GLN CA C 13 54.531 0.3 . 1 . . . . . 328 GLN CA . 27854 1 243 . 1 . 1 101 101 GLN CB C 13 34.361 0.3 . 1 . . . . . 328 GLN CB . 27854 1 244 . 1 . 1 101 101 GLN N N 15 123.098 0.3 . 1 . . . . . 328 GLN N . 27854 1 245 . 1 . 1 102 102 TRP H H 1 9.430 0.020 . 1 . . . . . 329 TRP H . 27854 1 246 . 1 . 1 102 102 TRP CA C 13 56.834 0.3 . 1 . . . . . 329 TRP CA . 27854 1 247 . 1 . 1 102 102 TRP CB C 13 32.134 0.3 . 1 . . . . . 329 TRP CB . 27854 1 248 . 1 . 1 102 102 TRP N N 15 128.580 0.3 . 1 . . . . . 329 TRP N . 27854 1 249 . 1 . 1 103 103 VAL H H 1 8.877 0.020 . 1 . . . . . 330 VAL H . 27854 1 250 . 1 . 1 103 103 VAL CA C 13 64.392 0.3 . 1 . . . . . 330 VAL CA . 27854 1 251 . 1 . 1 103 103 VAL CB C 13 32.260 0.3 . 1 . . . . . 330 VAL CB . 27854 1 252 . 1 . 1 103 103 VAL N N 15 115.101 0.3 . 1 . . . . . 330 VAL N . 27854 1 253 . 1 . 1 104 104 ASP H H 1 7.387 0.020 . 1 . . . . . 331 ASP H . 27854 1 254 . 1 . 1 104 104 ASP CA C 13 53.505 0.3 . 1 . . . . . 331 ASP CA . 27854 1 255 . 1 . 1 104 104 ASP CB C 13 40.574 0.3 . 1 . . . . . 331 ASP CB . 27854 1 256 . 1 . 1 104 104 ASP N N 15 117.924 0.3 . 1 . . . . . 331 ASP N . 27854 1 257 . 1 . 1 105 105 GLY H H 1 8.554 0.020 . 1 . . . . . 332 GLY H . 27854 1 258 . 1 . 1 105 105 GLY CA C 13 44.971 0.3 . 1 . . . . . 332 GLY CA . 27854 1 259 . 1 . 1 105 105 GLY N N 15 109.164 0.3 . 1 . . . . . 332 GLY N . 27854 1 260 . 1 . 1 106 106 SER H H 1 8.281 0.020 . 1 . . . . . 333 SER H . 27854 1 261 . 1 . 1 106 106 SER CA C 13 57.184 0.3 . 1 . . . . . 333 SER CA . 27854 1 262 . 1 . 1 106 106 SER CB C 13 63.186 0.3 . 1 . . . . . 333 SER CB . 27854 1 263 . 1 . 1 106 106 SER N N 15 119.466 0.3 . 1 . . . . . 333 SER N . 27854 1 264 . 1 . 1 108 108 LEU H H 1 7.816 0.020 . 1 . . . . . 335 LEU H . 27854 1 265 . 1 . 1 108 108 LEU CA C 13 55.057 0.3 . 1 . . . . . 335 LEU CA . 27854 1 266 . 1 . 1 108 108 LEU CB C 13 42.602 0.3 . 1 . . . . . 335 LEU CB . 27854 1 267 . 1 . 1 108 108 LEU N N 15 120.589 0.3 . 1 . . . . . 335 LEU N . 27854 1 268 . 1 . 1 109 109 LEU H H 1 8.698 0.020 . 1 . . . . . 336 LEU H . 27854 1 269 . 1 . 1 109 109 LEU CA C 13 53.956 0.3 . 1 . . . . . 336 LEU CA . 27854 1 270 . 1 . 1 109 109 LEU CB C 13 41.673 0.3 . 1 . . . . . 336 LEU CB . 27854 1 271 . 1 . 1 109 109 LEU N N 15 132.022 0.3 . 1 . . . . . 336 LEU N . 27854 1 272 . 1 . 1 112 112 PHE H H 1 8.304 0.020 . 1 . . . . . 339 PHE H . 27854 1 273 . 1 . 1 112 112 PHE CA C 13 57.835 0.3 . 1 . . . . . 339 PHE CA . 27854 1 274 . 1 . 1 112 112 PHE CB C 13 39.163 0.3 . 1 . . . . . 339 PHE CB . 27854 1 275 . 1 . 1 112 112 PHE N N 15 120.470 0.3 . 1 . . . . . 339 PHE N . 27854 1 276 . 1 . 1 113 113 LYS H H 1 7.475 0.020 . 1 . . . . . 340 LYS H . 27854 1 277 . 1 . 1 113 113 LYS CA C 13 59.236 0.3 . 1 . . . . . 340 LYS CA . 27854 1 278 . 1 . 1 113 113 LYS CB C 13 31.881 0.3 . 1 . . . . . 340 LYS CB . 27854 1 279 . 1 . 1 113 113 LYS N N 15 118.768 0.3 . 1 . . . . . 340 LYS N . 27854 1 280 . 1 . 1 114 114 GLN H H 1 7.266 0.020 . 1 . . . . . 341 GLN H . 27854 1 281 . 1 . 1 114 114 GLN CA C 13 56.333 0.3 . 1 . . . . . 341 GLN CA . 27854 1 282 . 1 . 1 114 114 GLN CB C 13 28.417 0.3 . 1 . . . . . 341 GLN CB . 27854 1 283 . 1 . 1 114 114 GLN N N 15 113.752 0.3 . 1 . . . . . 341 GLN N . 27854 1 284 . 1 . 1 115 115 TYR H H 1 6.673 0.020 . 1 . . . . . 342 TYR H . 27854 1 285 . 1 . 1 115 115 TYR CA C 13 58.185 0.3 . 1 . . . . . 342 TYR CA . 27854 1 286 . 1 . 1 115 115 TYR CB C 13 34.716 0.3 . 1 . . . . . 342 TYR CB . 27854 1 287 . 1 . 1 115 115 TYR N N 15 118.565 0.3 . 1 . . . . . 342 TYR N . 27854 1 288 . 1 . 1 116 116 TRP H H 1 6.463 0.020 . 1 . . . . . 343 TRP H . 27854 1 289 . 1 . 1 116 116 TRP CA C 13 57.860 0.3 . 1 . . . . . 343 TRP CA . 27854 1 290 . 1 . 1 116 116 TRP CB C 13 30.496 0.3 . 1 . . . . . 343 TRP CB . 27854 1 291 . 1 . 1 116 116 TRP N N 15 117.739 0.3 . 1 . . . . . 343 TRP N . 27854 1 292 . 1 . 1 117 117 ASN H H 1 9.898 0.020 . 1 . . . . . 344 ASN H . 27854 1 293 . 1 . 1 117 117 ASN CA C 13 52.905 0.3 . 1 . . . . . 344 ASN CA . 27854 1 294 . 1 . 1 117 117 ASN CB C 13 38.873 0.3 . 1 . . . . . 344 ASN CB . 27854 1 295 . 1 . 1 117 117 ASN N N 15 123.404 0.3 . 1 . . . . . 344 ASN N . 27854 1 296 . 1 . 1 120 120 GLU H H 1 8.200 0.020 . 1 . . . . . 347 GLU H . 27854 1 297 . 1 . 1 120 120 GLU CA C 13 52.404 0.3 . 1 . . . . . 347 GLU CA . 27854 1 298 . 1 . 1 120 120 GLU CB C 13 28.970 0.3 . 1 . . . . . 347 GLU CB . 27854 1 299 . 1 . 1 120 120 GLU N N 15 118.088 0.3 . 1 . . . . . 347 GLU N . 27854 1 300 . 1 . 1 122 122 ASN H H 1 9.391 0.020 . 1 . . . . . 349 ASN H . 27854 1 301 . 1 . 1 122 122 ASN CA C 13 52.429 0.3 . 1 . . . . . 349 ASN CA . 27854 1 302 . 1 . 1 122 122 ASN CB C 13 38.461 0.3 . 1 . . . . . 349 ASN CB . 27854 1 303 . 1 . 1 122 122 ASN N N 15 125.144 0.3 . 1 . . . . . 349 ASN N . 27854 1 304 . 1 . 1 123 123 ASN H H 1 11.468 0.020 . 1 . . . . . 350 ASN H . 27854 1 305 . 1 . 1 123 123 ASN CA C 13 54.872 0.3 . 1 . . . . . 350 ASN CA . 27854 1 306 . 1 . 1 123 123 ASN CB C 13 40.889 0.3 . 1 . . . . . 350 ASN CB . 27854 1 307 . 1 . 1 123 123 ASN N N 15 127.092 0.3 . 1 . . . . . 350 ASN N . 27854 1 308 . 1 . 1 124 124 VAL H H 1 7.335 0.020 . 1 . . . . . 351 VAL H . 27854 1 309 . 1 . 1 124 124 VAL CA C 13 65.618 0.3 . 1 . . . . . 351 VAL CA . 27854 1 310 . 1 . 1 124 124 VAL CB C 13 30.476 0.3 . 1 . . . . . 351 VAL CB . 27854 1 311 . 1 . 1 124 124 VAL N N 15 121.133 0.3 . 1 . . . . . 351 VAL N . 27854 1 312 . 1 . 1 125 125 GLY H H 1 8.409 0.020 . 1 . . . . . 352 GLY H . 27854 1 313 . 1 . 1 125 125 GLY CA C 13 47.021 0.3 . 1 . . . . . 352 GLY CA . 27854 1 314 . 1 . 1 125 125 GLY N N 15 116.807 0.3 . 1 . . . . . 352 GLY N . 27854 1 315 . 1 . 1 126 126 GLU H H 1 7.339 0.020 . 1 . . . . . 353 GLU H . 27854 1 316 . 1 . 1 126 126 GLU CA C 13 59.344 0.3 . 1 . . . . . 353 GLU CA . 27854 1 317 . 1 . 1 126 126 GLU CB C 13 26.654 0.3 . 1 . . . . . 353 GLU CB . 27854 1 318 . 1 . 1 126 126 GLU N N 15 110.094 0.3 . 1 . . . . . 353 GLU N . 27854 1 319 . 1 . 1 127 127 GLU H H 1 7.793 0.020 . 1 . . . . . 354 GLU H . 27854 1 320 . 1 . 1 127 127 GLU CA C 13 55.658 0.3 . 1 . . . . . 354 GLU CA . 27854 1 321 . 1 . 1 127 127 GLU CB C 13 30.333 0.3 . 1 . . . . . 354 GLU CB . 27854 1 322 . 1 . 1 127 127 GLU N N 15 124.859 0.3 . 1 . . . . . 354 GLU N . 27854 1 323 . 1 . 1 128 128 ASP H H 1 8.248 0.020 . 1 . . . . . 355 ASP H . 27854 1 324 . 1 . 1 128 128 ASP CA C 13 51.359 0.3 . 1 . . . . . 355 ASP CA . 27854 1 325 . 1 . 1 128 128 ASP CB C 13 41.267 0.3 . 1 . . . . . 355 ASP CB . 27854 1 326 . 1 . 1 128 128 ASP N N 15 125.251 0.3 . 1 . . . . . 355 ASP N . 27854 1 327 . 1 . 1 129 129 CYS H H 1 8.015 0.020 . 1 . . . . . 356 CYS H . 27854 1 328 . 1 . 1 129 129 CYS CA C 13 59.036 0.3 . 1 . . . . . 356 CYS CA . 27854 1 329 . 1 . 1 129 129 CYS CB C 13 49.256 0.3 . 1 . . . . . 356 CYS CB . 27854 1 330 . 1 . 1 129 129 CYS N N 15 116.727 0.3 . 1 . . . . . 356 CYS N . 27854 1 331 . 1 . 1 130 130 ALA H H 1 7.961 0.020 . 1 . . . . . 357 ALA H . 27854 1 332 . 1 . 1 130 130 ALA CA C 13 51.578 0.3 . 1 . . . . . 357 ALA CA . 27854 1 333 . 1 . 1 130 130 ALA CB C 13 21.741 0.3 . 1 . . . . . 357 ALA CB . 27854 1 334 . 1 . 1 130 130 ALA N N 15 125.625 0.3 . 1 . . . . . 357 ALA N . 27854 1 335 . 1 . 1 131 131 GLU H H 1 9.163 0.020 . 1 . . . . . 358 GLU H . 27854 1 336 . 1 . 1 131 131 GLU CA C 13 52.629 0.3 . 1 . . . . . 358 GLU CA . 27854 1 337 . 1 . 1 131 131 GLU N N 15 116.813 0.3 . 1 . . . . . 358 GLU N . 27854 1 338 . 1 . 1 132 132 PHE H H 1 9.395 0.020 . 1 . . . . . 359 PHE H . 27854 1 339 . 1 . 1 132 132 PHE CA C 13 58.840 0.3 . 1 . . . . . 359 PHE CA . 27854 1 340 . 1 . 1 132 132 PHE CB C 13 39.938 0.3 . 1 . . . . . 359 PHE CB . 27854 1 341 . 1 . 1 132 132 PHE N N 15 119.590 0.3 . 1 . . . . . 359 PHE N . 27854 1 342 . 1 . 1 133 133 SER H H 1 8.962 0.020 . 1 . . . . . 360 SER H . 27854 1 343 . 1 . 1 133 133 SER CA C 13 56.133 0.3 . 1 . . . . . 360 SER CA . 27854 1 344 . 1 . 1 133 133 SER CB C 13 64.005 0.3 . 1 . . . . . 360 SER CB . 27854 1 345 . 1 . 1 133 133 SER N N 15 117.230 0.3 . 1 . . . . . 360 SER N . 27854 1 346 . 1 . 1 134 134 GLY H H 1 8.837 0.020 . 1 . . . . . 361 GLY H . 27854 1 347 . 1 . 1 134 134 GLY CA C 13 47.123 0.3 . 1 . . . . . 361 GLY CA . 27854 1 348 . 1 . 1 134 134 GLY N N 15 116.732 0.3 . 1 . . . . . 361 GLY N . 27854 1 349 . 1 . 1 136 136 GLY H H 1 7.579 0.020 . 1 . . . . . 363 GLY H . 27854 1 350 . 1 . 1 136 136 GLY CA C 13 46.873 0.3 . 1 . . . . . 363 GLY CA . 27854 1 351 . 1 . 1 136 136 GLY N N 15 113.532 0.3 . 1 . . . . . 363 GLY N . 27854 1 352 . 1 . 1 137 137 TRP H H 1 8.501 0.020 . 1 . . . . . 364 TRP H . 27854 1 353 . 1 . 1 137 137 TRP CA C 13 52.729 0.3 . 1 . . . . . 364 TRP CA . 27854 1 354 . 1 . 1 137 137 TRP CB C 13 33.078 0.3 . 1 . . . . . 364 TRP CB . 27854 1 355 . 1 . 1 137 137 TRP N N 15 122.307 0.3 . 1 . . . . . 364 TRP N . 27854 1 356 . 1 . 1 138 138 ASN H H 1 9.174 0.020 . 1 . . . . . 365 ASN H . 27854 1 357 . 1 . 1 138 138 ASN CA C 13 51.929 0.3 . 1 . . . . . 365 ASN CA . 27854 1 358 . 1 . 1 138 138 ASN CB C 13 42.904 0.3 . 1 . . . . . 365 ASN CB . 27854 1 359 . 1 . 1 138 138 ASN N N 15 117.682 0.3 . 1 . . . . . 365 ASN N . 27854 1 360 . 1 . 1 139 139 ASP H H 1 8.933 0.020 . 1 . . . . . 366 ASP H . 27854 1 361 . 1 . 1 139 139 ASP CA C 13 52.229 0.3 . 1 . . . . . 366 ASP CA . 27854 1 362 . 1 . 1 139 139 ASP CB C 13 41.141 0.3 . 1 . . . . . 366 ASP CB . 27854 1 363 . 1 . 1 139 139 ASP N N 15 123.350 0.3 . 1 . . . . . 366 ASP N . 27854 1 364 . 1 . 1 140 140 ASP H H 1 9.797 0.020 . 1 . . . . . 367 ASP H . 27854 1 365 . 1 . 1 140 140 ASP CA C 13 51.353 0.3 . 1 . . . . . 367 ASP CA . 27854 1 366 . 1 . 1 140 140 ASP CB C 13 45.991 0.3 . 1 . . . . . 367 ASP CB . 27854 1 367 . 1 . 1 140 140 ASP N N 15 125.596 0.3 . 1 . . . . . 367 ASP N . 27854 1 368 . 1 . 1 141 141 LYS H H 1 9.935 0.020 . 1 . . . . . 368 LYS H . 27854 1 369 . 1 . 1 141 141 LYS CA C 13 58.135 0.3 . 1 . . . . . 368 LYS CA . 27854 1 370 . 1 . 1 141 141 LYS CB C 13 32.260 0.3 . 1 . . . . . 368 LYS CB . 27854 1 371 . 1 . 1 141 141 LYS N N 15 120.799 0.3 . 1 . . . . . 368 LYS N . 27854 1 372 . 1 . 1 142 142 CYS H H 1 8.417 0.020 . 1 . . . . . 369 CYS H . 27854 1 373 . 1 . 1 142 142 CYS CA C 13 58.085 0.3 . 1 . . . . . 369 CYS CA . 27854 1 374 . 1 . 1 142 142 CYS CB C 13 46.494 0.3 . 1 . . . . . 369 CYS CB . 27854 1 375 . 1 . 1 142 142 CYS N N 15 120.589 0.3 . 1 . . . . . 369 CYS N . 27854 1 376 . 1 . 1 143 143 ASN H H 1 8.293 0.020 . 1 . . . . . 370 ASN H . 27854 1 377 . 1 . 1 143 143 ASN CA C 13 54.106 0.3 . 1 . . . . . 370 ASN CA . 27854 1 378 . 1 . 1 143 143 ASN CB C 13 38.017 0.3 . 1 . . . . . 370 ASN CB . 27854 1 379 . 1 . 1 143 143 ASN N N 15 112.322 0.3 . 1 . . . . . 370 ASN N . 27854 1 380 . 1 . 1 144 144 LEU H H 1 8.072 0.020 . 1 . . . . . 371 LEU H . 27854 1 381 . 1 . 1 144 144 LEU CA C 13 55.057 0.3 . 1 . . . . . 371 LEU CA . 27854 1 382 . 1 . 1 144 144 LEU CB C 13 42.901 0.3 . 1 . . . . . 371 LEU CB . 27854 1 383 . 1 . 1 144 144 LEU N N 15 123.686 0.3 . 1 . . . . . 371 LEU N . 27854 1 384 . 1 . 1 145 145 ALA H H 1 8.132 0.020 . 1 . . . . . 372 ALA H . 27854 1 385 . 1 . 1 145 145 ALA CA C 13 51.278 0.3 . 1 . . . . . 372 ALA CA . 27854 1 386 . 1 . 1 145 145 ALA CB C 13 18.019 0.3 . 1 . . . . . 372 ALA CB . 27854 1 387 . 1 . 1 145 145 ALA N N 15 122.120 0.3 . 1 . . . . . 372 ALA N . 27854 1 388 . 1 . 1 146 146 LYS H H 1 8.521 0.020 . 1 . . . . . 373 LYS H . 27854 1 389 . 1 . 1 146 146 LYS CA C 13 55.082 0.3 . 1 . . . . . 373 LYS CA . 27854 1 390 . 1 . 1 146 146 LYS CB C 13 36.795 0.3 . 1 . . . . . 373 LYS CB . 27854 1 391 . 1 . 1 146 146 LYS N N 15 123.640 0.3 . 1 . . . . . 373 LYS N . 27854 1 392 . 1 . 1 147 147 PHE H H 1 7.270 0.020 . 1 . . . . . 374 PHE H . 27854 1 393 . 1 . 1 147 147 PHE CA C 13 59.887 0.3 . 1 . . . . . 374 PHE CA . 27854 1 394 . 1 . 1 147 147 PHE CB C 13 39.314 0.3 . 1 . . . . . 374 PHE CB . 27854 1 395 . 1 . 1 147 147 PHE N N 15 117.298 0.3 . 1 . . . . . 374 PHE N . 27854 1 396 . 1 . 1 148 148 TRP H H 1 8.875 0.020 . 1 . . . . . 375 TRP H . 27854 1 397 . 1 . 1 148 148 TRP CA C 13 58.811 0.3 . 1 . . . . . 375 TRP CA . 27854 1 398 . 1 . 1 148 148 TRP CB C 13 32.512 0.3 . 1 . . . . . 375 TRP CB . 27854 1 399 . 1 . 1 148 148 TRP N N 15 117.201 0.3 . 1 . . . . . 375 TRP N . 27854 1 400 . 1 . 1 149 149 ILE H H 1 6.565 0.020 . 1 . . . . . 376 ILE H . 27854 1 401 . 1 . 1 149 149 ILE CA C 13 59.036 0.3 . 1 . . . . . 376 ILE CA . 27854 1 402 . 1 . 1 149 149 ILE CB C 13 43.723 0.3 . 1 . . . . . 376 ILE CB . 27854 1 403 . 1 . 1 149 149 ILE N N 15 116.908 0.3 . 1 . . . . . 376 ILE N . 27854 1 404 . 1 . 1 150 150 CYS H H 1 9.034 0.020 . 1 . . . . . 377 CYS H . 27854 1 405 . 1 . 1 150 150 CYS CA C 13 51.428 0.3 . 1 . . . . . 377 CYS CA . 27854 1 406 . 1 . 1 150 150 CYS CB C 13 40.322 0.3 . 1 . . . . . 377 CYS CB . 27854 1 407 . 1 . 1 150 150 CYS N N 15 121.491 0.3 . 1 . . . . . 377 CYS N . 27854 1 408 . 1 . 1 151 151 LYS H H 1 9.289 0.020 . 1 . . . . . 378 LYS H . 27854 1 409 . 1 . 1 151 151 LYS CA C 13 54.932 0.3 . 1 . . . . . 378 LYS CA . 27854 1 410 . 1 . 1 151 151 LYS CB C 13 38.451 0.3 . 1 . . . . . 378 LYS CB . 27854 1 411 . 1 . 1 151 151 LYS N N 15 123.644 0.3 . 1 . . . . . 378 LYS N . 27854 1 412 . 1 . 1 152 152 LYS H H 1 9.099 0.020 . 1 . . . . . 379 LYS H . 27854 1 413 . 1 . 1 152 152 LYS CA C 13 55.157 0.3 . 1 . . . . . 379 LYS CA . 27854 1 414 . 1 . 1 152 152 LYS CB C 13 36.963 0.3 . 1 . . . . . 379 LYS CB . 27854 1 415 . 1 . 1 152 152 LYS N N 15 125.906 0.3 . 1 . . . . . 379 LYS N . 27854 1 416 . 1 . 1 154 154 ALA H H 1 7.990 0.020 . 1 . . . . . 381 ALA H . 27854 1 417 . 1 . 1 154 154 ALA CA C 13 53.297 0.3 . 1 . . . . . 381 ALA CA . 27854 1 418 . 1 . 1 154 154 ALA CB C 13 19.599 0.3 . 1 . . . . . 381 ALA CB . 27854 1 419 . 1 . 1 154 154 ALA N N 15 125.591 0.3 . 1 . . . . . 381 ALA N . 27854 1 420 . 1 . 1 161 161 GLU H H 1 8.243 0.020 . 1 . . . . . 388 GLU H . 27854 1 421 . 1 . 1 161 161 GLU CA C 13 57.109 0.3 . 1 . . . . . 388 GLU CA . 27854 1 422 . 1 . 1 161 161 GLU CB C 13 30.156 0.3 . 1 . . . . . 388 GLU CB . 27854 1 423 . 1 . 1 161 161 GLU N N 15 120.436 0.3 . 1 . . . . . 388 GLU N . 27854 1 424 . 1 . 1 162 162 GLU H H 1 8.223 0.020 . 1 . . . . . 389 GLU H . 27854 1 425 . 1 . 1 162 162 GLU CA C 13 57.234 0.3 . 1 . . . . . 389 GLU CA . 27854 1 426 . 1 . 1 162 162 GLU N N 15 120.997 0.3 . 1 . . . . . 389 GLU N . 27854 1 427 . 1 . 1 163 163 GLN H H 1 8.104 0.020 . 1 . . . . . 390 GLN H . 27854 1 428 . 1 . 1 163 163 GLN CA C 13 56.108 0.3 . 1 . . . . . 390 GLN CA . 27854 1 429 . 1 . 1 163 163 GLN CB C 13 30.412 0.3 . 1 . . . . . 390 GLN CB . 27854 1 430 . 1 . 1 163 163 GLN N N 15 119.653 0.3 . 1 . . . . . 390 GLN N . 27854 1 431 . 1 . 1 164 164 PHE H H 1 8.024 0.020 . 1 . . . . . 391 PHE H . 27854 1 432 . 1 . 1 164 164 PHE CA C 13 57.660 0.3 . 1 . . . . . 391 PHE CA . 27854 1 433 . 1 . 1 164 164 PHE N N 15 120.368 0.3 . 1 . . . . . 391 PHE N . 27854 1 434 . 1 . 1 168 168 ALA H H 1 8.134 0.020 . 1 . . . . . 395 ALA H . 27854 1 435 . 1 . 1 168 168 ALA CA C 13 54.256 0.3 . 1 . . . . . 395 ALA CA . 27854 1 436 . 1 . 1 168 168 ALA CB C 13 19.808 0.3 . 1 . . . . . 395 ALA CB . 27854 1 437 . 1 . 1 168 168 ALA N N 15 132.031 0.3 . 1 . . . . . 395 ALA N . 27854 1 438 . 1 . 1 170 170 ALA H H 1 8.223 0.020 . 1 . . . . . 397 ALA H . 27854 1 439 . 1 . 1 170 170 ALA CA C 13 50.427 0.3 . 1 . . . . . 397 ALA CA . 27854 1 440 . 1 . 1 170 170 ALA CB C 13 18.530 0.3 . 1 . . . . . 397 ALA CB . 27854 1 441 . 1 . 1 170 170 ALA N N 15 125.696 0.3 . 1 . . . . . 397 ALA N . 27854 1 442 . 1 . 1 171 171 THR H H 1 7.875 0.020 . 1 . . . . . 398 THR H . 27854 1 443 . 1 . 1 171 171 THR N N 15 116.155 0.3 . 1 . . . . . 398 THR N . 27854 1 444 . 1 . 1 173 173 ASN H H 1 7.944 0.020 . 1 . . . . . 400 ASN H . 27854 1 445 . 1 . 1 173 173 ASN CA C 13 51.278 0.3 . 1 . . . . . 400 ASN CA . 27854 1 446 . 1 . 1 173 173 ASN CB C 13 40.511 0.3 . 1 . . . . . 400 ASN CB . 27854 1 447 . 1 . 1 173 173 ASN N N 15 114.803 0.3 . 1 . . . . . 400 ASN N . 27854 1 448 . 1 . 1 177 177 ALA H H 1 7.803 0.020 . 1 . . . . . 404 ALA H . 27854 1 449 . 1 . 1 177 177 ALA CA C 13 53.705 0.3 . 1 . . . . . 404 ALA CA . 27854 1 450 . 1 . 1 177 177 ALA CB C 13 20.607 0.3 . 1 . . . . . 404 ALA CB . 27854 1 451 . 1 . 1 177 177 ALA N N 15 129.636 0.3 . 1 . . . . . 404 ALA N . 27854 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 27854 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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' . . . 27854 2 2 '3D HNCA' . . . 27854 2 3 '3D HN(CO)CA' . . . 27854 2 4 '3D CBCA(CO)NH' . . . 27854 2 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 27 27 HIS H H 1 7.675 0.020 . 1 . . . . . 254 HIS H . 27854 2 2 . 1 . 1 27 27 HIS CA C 13 59.011 0.3 . 1 . . . . . 254 HIS CA . 27854 2 3 . 1 . 1 27 27 HIS N N 15 118.787 0.3 . 1 . . . . . 254 HIS N . 27854 2 4 . 1 . 1 33 33 TRP H H 1 8.570 0.020 . 1 . . . . . 260 TRP H . 27854 2 5 . 1 . 1 33 33 TRP CA C 13 57.184 0.3 . 1 . . . . . 260 TRP CA . 27854 2 6 . 1 . 1 33 33 TRP N N 15 121.035 0.3 . 1 . . . . . 260 TRP N . 27854 2 7 . 1 . 1 34 34 THR H H 1 9.775 0.020 . 1 . . . . . 261 THR H . 27854 2 8 . 1 . 1 34 34 THR CA C 13 62.871 0.3 . 1 . . . . . 261 THR CA . 27854 2 9 . 1 . 1 34 34 THR N N 15 118.997 0.3 . 1 . . . . . 261 THR N . 27854 2 10 . 1 . 1 35 35 PHE H H 1 9.062 0.020 . 1 . . . . . 262 PHE H . 27854 2 11 . 1 . 1 35 35 PHE CA C 13 57.832 0.3 . 1 . . . . . 262 PHE CA . 27854 2 12 . 1 . 1 35 35 PHE N N 15 128.913 0.3 . 1 . . . . . 262 PHE N . 27854 2 13 . 1 . 1 36 36 PHE H H 1 8.703 0.020 . 1 . . . . . 263 PHE H . 27854 2 14 . 1 . 1 36 36 PHE CA C 13 58.886 0.3 . 1 . . . . . 263 PHE CA . 27854 2 15 . 1 . 1 36 36 PHE N N 15 126.855 0.3 . 1 . . . . . 263 PHE N . 27854 2 16 . 1 . 1 38 38 GLY H H 1 5.890 0.020 . 1 . . . . . 265 GLY H . 27854 2 17 . 1 . 1 38 38 GLY CA C 13 45.622 0.3 . 1 . . . . . 265 GLY CA . 27854 2 18 . 1 . 1 38 38 GLY N N 15 101.740 0.3 . 1 . . . . . 265 GLY N . 27854 2 19 . 1 . 1 39 39 ASN H H 1 7.594 0.020 . 1 . . . . . 266 ASN H . 27854 2 20 . 1 . 1 39 39 ASN CA C 13 52.229 0.3 . 1 . . . . . 266 ASN CA . 27854 2 21 . 1 . 1 39 39 ASN N N 15 118.021 0.3 . 1 . . . . . 266 ASN N . 27854 2 22 . 1 . 1 40 40 CYS H H 1 9.334 0.020 . 1 . . . . . 267 CYS H . 27854 2 23 . 1 . 1 40 40 CYS CA C 13 53.405 0.3 . 1 . . . . . 267 CYS CA . 27854 2 24 . 1 . 1 40 40 CYS N N 15 116.952 0.3 . 1 . . . . . 267 CYS N . 27854 2 25 . 1 . 1 41 41 TYR H H 1 9.973 0.020 . 1 . . . . . 268 TYR H . 27854 2 26 . 1 . 1 41 41 TYR CA C 13 56.984 0.3 . 1 . . . . . 268 TYR CA . 27854 2 27 . 1 . 1 41 41 TYR N N 15 121.397 0.3 . 1 . . . . . 268 TYR N . 27854 2 28 . 1 . 1 42 42 PHE H H 1 8.552 0.020 . 1 . . . . . 269 PHE H . 27854 2 29 . 1 . 1 42 42 PHE CA C 13 55.307 0.3 . 1 . . . . . 269 PHE CA . 27854 2 30 . 1 . 1 42 42 PHE N N 15 125.028 0.3 . 1 . . . . . 269 PHE N . 27854 2 31 . 1 . 1 43 43 MET H H 1 7.758 0.020 . 1 . . . . . 270 MET H . 27854 2 32 . 1 . 1 43 43 MET CA C 13 53.927 0.3 . 1 . . . . . 270 MET CA . 27854 2 33 . 1 . 1 43 43 MET N N 15 128.095 0.3 . 1 . . . . . 270 MET N . 27854 2 34 . 1 . 1 44 44 SER H H 1 7.773 0.020 . 1 . . . . . 271 SER H . 27854 2 35 . 1 . 1 44 44 SER CA C 13 59.086 0.3 . 1 . . . . . 271 SER CA . 27854 2 36 . 1 . 1 44 44 SER N N 15 120.581 0.3 . 1 . . . . . 271 SER N . 27854 2 37 . 1 . 1 46 46 SER H H 1 7.289 0.020 . 1 . . . . . 273 SER H . 27854 2 38 . 1 . 1 46 46 SER CA C 13 56.784 0.3 . 1 . . . . . 273 SER CA . 27854 2 39 . 1 . 1 46 46 SER N N 15 114.005 0.3 . 1 . . . . . 273 SER N . 27854 2 40 . 1 . 1 47 47 GLN H H 1 8.247 0.020 . 1 . . . . . 274 GLN H . 27854 2 41 . 1 . 1 47 47 GLN CA C 13 54.857 0.3 . 1 . . . . . 274 GLN CA . 27854 2 42 . 1 . 1 47 47 GLN N N 15 116.520 0.3 . 1 . . . . . 274 GLN N . 27854 2 43 . 1 . 1 48 48 ARG H H 1 9.684 0.020 . 1 . . . . . 275 ARG H . 27854 2 44 . 1 . 1 48 48 ARG CA C 13 55.627 0.3 . 1 . . . . . 275 ARG CA . 27854 2 45 . 1 . 1 48 48 ARG N N 15 123.171 0.3 . 1 . . . . . 275 ARG N . 27854 2 46 . 1 . 1 49 49 ASN H H 1 9.534 0.020 . 1 . . . . . 276 ASN H . 27854 2 47 . 1 . 1 49 49 ASN CA C 13 52.754 0.3 . 1 . . . . . 276 ASN CA . 27854 2 48 . 1 . 1 49 49 ASN N N 15 120.396 0.3 . 1 . . . . . 276 ASN N . 27854 2 49 . 1 . 1 50 50 TRP H H 1 8.041 0.020 . 1 . . . . . 277 TRP H . 27854 2 50 . 1 . 1 50 50 TRP CA C 13 64.242 0.3 . 1 . . . . . 277 TRP CA . 27854 2 51 . 1 . 1 50 50 TRP N N 15 121.584 0.3 . 1 . . . . . 277 TRP N . 27854 2 52 . 1 . 1 51 51 HIS H H 1 7.368 0.020 . 1 . . . . . 278 HIS H . 27854 2 53 . 1 . 1 51 51 HIS CA C 13 60.363 0.3 . 1 . . . . . 278 HIS CA . 27854 2 54 . 1 . 1 51 51 HIS N N 15 114.779 0.3 . 1 . . . . . 278 HIS N . 27854 2 55 . 1 . 1 52 52 ASP H H 1 8.968 0.020 . 1 . . . . . 279 ASP H . 27854 2 56 . 1 . 1 52 52 ASP CA C 13 56.133 0.3 . 1 . . . . . 279 ASP CA . 27854 2 57 . 1 . 1 52 52 ASP N N 15 119.076 0.3 . 1 . . . . . 279 ASP N . 27854 2 58 . 1 . 1 53 53 SER H H 1 8.060 0.020 . 1 . . . . . 280 SER H . 27854 2 59 . 1 . 1 53 53 SER CA C 13 63.216 0.3 . 1 . . . . . 280 SER CA . 27854 2 60 . 1 . 1 53 53 SER N N 15 124.112 0.3 . 1 . . . . . 280 SER N . 27854 2 61 . 1 . 1 54 54 ILE H H 1 7.057 0.020 . 1 . . . . . 281 ILE H . 27854 2 62 . 1 . 1 54 54 ILE CA C 13 65.193 0.3 . 1 . . . . . 281 ILE CA . 27854 2 63 . 1 . 1 54 54 ILE N N 15 122.053 0.3 . 1 . . . . . 281 ILE N . 27854 2 64 . 1 . 1 55 55 THR H H 1 7.318 0.020 . 1 . . . . . 282 THR H . 27854 2 65 . 1 . 1 55 55 THR CA C 13 66.244 0.3 . 1 . . . . . 282 THR CA . 27854 2 66 . 1 . 1 55 55 THR N N 15 116.173 0.3 . 1 . . . . . 282 THR N . 27854 2 67 . 1 . 1 56 56 ALA H H 1 7.772 0.020 . 1 . . . . . 283 ALA H . 27854 2 68 . 1 . 1 56 56 ALA CA C 13 55.032 0.3 . 1 . . . . . 283 ALA CA . 27854 2 69 . 1 . 1 56 56 ALA N N 15 123.691 0.3 . 1 . . . . . 283 ALA N . 27854 2 70 . 1 . 1 57 57 CYS H H 1 7.746 0.020 . 1 . . . . . 284 CYS H . 27854 2 71 . 1 . 1 57 57 CYS CA C 13 55.107 0.3 . 1 . . . . . 284 CYS CA . 27854 2 72 . 1 . 1 57 57 CYS N N 15 113.279 0.3 . 1 . . . . . 284 CYS N . 27854 2 73 . 1 . 1 58 58 LYS H H 1 8.280 0.020 . 1 . . . . . 285 LYS H . 27854 2 74 . 1 . 1 58 58 LYS CA C 13 60.187 0.3 . 1 . . . . . 285 LYS CA . 27854 2 75 . 1 . 1 58 58 LYS N N 15 124.401 0.3 . 1 . . . . . 285 LYS N . 27854 2 76 . 1 . 1 59 59 GLU H H 1 8.197 0.020 . 1 . . . . . 286 GLU H . 27854 2 77 . 1 . 1 59 59 GLU CA C 13 59.086 0.3 . 1 . . . . . 286 GLU CA . 27854 2 78 . 1 . 1 59 59 GLU N N 15 119.091 0.3 . 1 . . . . . 286 GLU N . 27854 2 79 . 1 . 1 60 60 VAL H H 1 7.166 0.020 . 1 . . . . . 287 VAL H . 27854 2 80 . 1 . 1 60 60 VAL CA C 13 59.812 0.3 . 1 . . . . . 287 VAL CA . 27854 2 81 . 1 . 1 60 60 VAL N N 15 108.916 0.3 . 1 . . . . . 287 VAL N . 27854 2 82 . 1 . 1 61 61 GLY H H 1 7.835 0.020 . 1 . . . . . 288 GLY H . 27854 2 83 . 1 . 1 61 61 GLY CA C 13 46.873 0.3 . 1 . . . . . 288 GLY CA . 27854 2 84 . 1 . 1 61 61 GLY N N 15 109.136 0.3 . 1 . . . . . 288 GLY N . 27854 2 85 . 1 . 1 62 62 ALA H H 1 8.274 0.020 . 1 . . . . . 289 ALA H . 27854 2 86 . 1 . 1 62 62 ALA CA C 13 49.826 0.3 . 1 . . . . . 289 ALA CA . 27854 2 87 . 1 . 1 62 62 ALA N N 15 122.007 0.3 . 1 . . . . . 289 ALA N . 27854 2 88 . 1 . 1 63 63 GLN H H 1 8.006 0.020 . 1 . . . . . 290 GLN H . 27854 2 89 . 1 . 1 63 63 GLN CA C 13 53.881 0.3 . 1 . . . . . 290 GLN CA . 27854 2 90 . 1 . 1 63 63 GLN N N 15 117.310 0.3 . 1 . . . . . 290 GLN N . 27854 2 91 . 1 . 1 64 64 LEU H H 1 8.874 0.020 . 1 . . . . . 291 LEU H . 27854 2 92 . 1 . 1 64 64 LEU CA C 13 57.560 0.3 . 1 . . . . . 291 LEU CA . 27854 2 93 . 1 . 1 64 64 LEU N N 15 132.092 0.3 . 1 . . . . . 291 LEU N . 27854 2 94 . 1 . 1 65 65 VAL H H 1 7.854 0.020 . 1 . . . . . 292 VAL H . 27854 2 95 . 1 . 1 65 65 VAL CA C 13 65.068 0.3 . 1 . . . . . 292 VAL CA . 27854 2 96 . 1 . 1 65 65 VAL N N 15 122.748 0.3 . 1 . . . . . 292 VAL N . 27854 2 97 . 1 . 1 66 66 VAL H H 1 6.969 0.020 . 1 . . . . . 293 VAL H . 27854 2 98 . 1 . 1 66 66 VAL CA C 13 60.212 0.3 . 1 . . . . . 293 VAL CA . 27854 2 99 . 1 . 1 66 66 VAL N N 15 127.066 0.3 . 1 . . . . . 293 VAL N . 27854 2 100 . 1 . 1 68 68 LYS H H 1 9.036 0.020 . 1 . . . . . 295 LYS H . 27854 2 101 . 1 . 1 68 68 LYS CA C 13 54.431 0.3 . 1 . . . . . 295 LYS CA . 27854 2 102 . 1 . 1 68 68 LYS N N 15 122.839 0.3 . 1 . . . . . 295 LYS N . 27854 2 103 . 1 . 1 69 69 SER H H 1 7.735 0.020 . 1 . . . . . 296 SER H . 27854 2 104 . 1 . 1 69 69 SER CA C 13 57.284 0.3 . 1 . . . . . 296 SER CA . 27854 2 105 . 1 . 1 69 69 SER N N 15 112.562 0.3 . 1 . . . . . 296 SER N . 27854 2 106 . 1 . 1 72 72 GLU H H 1 7.982 0.020 . 1 . . . . . 299 GLU H . 27854 2 107 . 1 . 1 72 72 GLU CA C 13 59.437 0.3 . 1 . . . . . 299 GLU CA . 27854 2 108 . 1 . 1 72 72 GLU N N 15 122.791 0.3 . 1 . . . . . 299 GLU N . 27854 2 109 . 1 . 1 73 73 GLN H H 1 7.788 0.020 . 1 . . . . . 300 GLN H . 27854 2 110 . 1 . 1 73 73 GLN CA C 13 58.386 0.3 . 1 . . . . . 300 GLN CA . 27854 2 111 . 1 . 1 73 73 GLN N N 15 121.578 0.3 . 1 . . . . . 300 GLN N . 27854 2 112 . 1 . 1 74 74 ASN H H 1 8.158 0.020 . 1 . . . . . 301 ASN H . 27854 2 113 . 1 . 1 74 74 ASN CA C 13 56.433 0.3 . 1 . . . . . 301 ASN CA . 27854 2 114 . 1 . 1 74 74 ASN N N 15 117.095 0.3 . 1 . . . . . 301 ASN N . 27854 2 115 . 1 . 1 75 75 PHE H H 1 7.496 0.020 . 1 . . . . . 302 PHE H . 27854 2 116 . 1 . 1 75 75 PHE CA C 13 60.288 0.3 . 1 . . . . . 302 PHE CA . 27854 2 117 . 1 . 1 75 75 PHE N N 15 119.784 0.3 . 1 . . . . . 302 PHE N . 27854 2 118 . 1 . 1 76 76 LEU H H 1 8.012 0.020 . 1 . . . . . 303 LEU H . 27854 2 119 . 1 . 1 76 76 LEU CA C 13 56.884 0.3 . 1 . . . . . 303 LEU CA . 27854 2 120 . 1 . 1 76 76 LEU N N 15 119.947 0.3 . 1 . . . . . 303 LEU N . 27854 2 121 . 1 . 1 77 77 GLN H H 1 8.866 0.020 . 1 . . . . . 304 GLN H . 27854 2 122 . 1 . 1 77 77 GLN CA C 13 58.761 0.3 . 1 . . . . . 304 GLN CA . 27854 2 123 . 1 . 1 77 77 GLN N N 15 122.056 0.3 . 1 . . . . . 304 GLN N . 27854 2 124 . 1 . 1 78 78 LEU H H 1 7.321 0.020 . 1 . . . . . 305 LEU H . 27854 2 125 . 1 . 1 78 78 LEU CA C 13 57.359 0.3 . 1 . . . . . 305 LEU CA . 27854 2 126 . 1 . 1 78 78 LEU N N 15 118.257 0.3 . 1 . . . . . 305 LEU N . 27854 2 127 . 1 . 1 79 79 GLN H H 1 7.224 0.020 . 1 . . . . . 306 GLN H . 27854 2 128 . 1 . 1 79 79 GLN CA C 13 57.860 0.3 . 1 . . . . . 306 GLN CA . 27854 2 129 . 1 . 1 79 79 GLN N N 15 115.991 0.3 . 1 . . . . . 306 GLN N . 27854 2 130 . 1 . 1 80 80 SER H H 1 7.399 0.020 . 1 . . . . . 307 SER H . 27854 2 131 . 1 . 1 80 80 SER CA C 13 61.614 0.3 . 1 . . . . . 307 SER CA . 27854 2 132 . 1 . 1 80 80 SER N N 15 113.880 0.3 . 1 . . . . . 307 SER N . 27854 2 133 . 1 . 1 81 81 SER H H 1 8.514 0.020 . 1 . . . . . 308 SER H . 27854 2 134 . 1 . 1 81 81 SER CA C 13 61.013 0.3 . 1 . . . . . 308 SER CA . 27854 2 135 . 1 . 1 81 81 SER N N 15 117.621 0.3 . 1 . . . . . 308 SER N . 27854 2 136 . 1 . 1 82 82 ARG H H 1 8.159 0.020 . 1 . . . . . 309 ARG H . 27854 2 137 . 1 . 1 82 82 ARG CA C 13 58.536 0.3 . 1 . . . . . 309 ARG CA . 27854 2 138 . 1 . 1 82 82 ARG N N 15 121.368 0.3 . 1 . . . . . 309 ARG N . 27854 2 139 . 1 . 1 85 85 ARG H H 1 7.511 0.020 . 1 . . . . . 312 ARG H . 27854 2 140 . 1 . 1 85 85 ARG CA C 13 55.457 0.3 . 1 . . . . . 312 ARG CA . 27854 2 141 . 1 . 1 85 85 ARG N N 15 116.623 0.3 . 1 . . . . . 312 ARG N . 27854 2 142 . 1 . 1 86 86 PHE H H 1 8.425 0.020 . 1 . . . . . 313 PHE H . 27854 2 143 . 1 . 1 86 86 PHE CA C 13 57.832 0.3 . 1 . . . . . 313 PHE CA . 27854 2 144 . 1 . 1 86 86 PHE N N 15 127.699 0.3 . 1 . . . . . 313 PHE N . 27854 2 145 . 1 . 1 87 87 THR H H 1 7.788 0.020 . 1 . . . . . 314 THR H . 27854 2 146 . 1 . 1 87 87 THR CA C 13 61.289 0.3 . 1 . . . . . 314 THR CA . 27854 2 147 . 1 . 1 87 87 THR N N 15 120.244 0.3 . 1 . . . . . 314 THR N . 27854 2 148 . 1 . 1 88 88 TRP H H 1 9.981 0.020 . 1 . . . . . 315 TRP H . 27854 2 149 . 1 . 1 88 88 TRP CA C 13 57.960 0.3 . 1 . . . . . 315 TRP CA . 27854 2 150 . 1 . 1 88 88 TRP N N 15 127.132 0.3 . 1 . . . . . 315 TRP N . 27854 2 151 . 1 . 1 89 89 MET H H 1 8.471 0.020 . 1 . . . . . 316 MET H . 27854 2 152 . 1 . 1 89 89 MET CA C 13 53.055 0.3 . 1 . . . . . 316 MET CA . 27854 2 153 . 1 . 1 89 89 MET N N 15 113.302 0.3 . 1 . . . . . 316 MET N . 27854 2 154 . 1 . 1 90 90 GLY H H 1 9.692 0.020 . 1 . . . . . 317 GLY H . 27854 2 155 . 1 . 1 90 90 GLY CA C 13 48.750 0.3 . 1 . . . . . 317 GLY CA . 27854 2 156 . 1 . 1 90 90 GLY N N 15 111.297 0.3 . 1 . . . . . 317 GLY N . 27854 2 157 . 1 . 1 91 91 LEU H H 1 8.274 0.020 . 1 . . . . . 318 LEU H . 27854 2 158 . 1 . 1 91 91 LEU CA C 13 54.882 0.3 . 1 . . . . . 318 LEU CA . 27854 2 159 . 1 . 1 91 91 LEU N N 15 128.303 0.3 . 1 . . . . . 318 LEU N . 27854 2 160 . 1 . 1 92 92 SER H H 1 8.470 0.020 . 1 . . . . . 319 SER H . 27854 2 161 . 1 . 1 92 92 SER CA C 13 58.736 0.3 . 1 . . . . . 319 SER CA . 27854 2 162 . 1 . 1 92 92 SER N N 15 120.240 0.3 . 1 . . . . . 319 SER N . 27854 2 163 . 1 . 1 93 93 ASP H H 1 7.855 0.020 . 1 . . . . . 320 ASP H . 27854 2 164 . 1 . 1 93 93 ASP CA C 13 51.603 0.3 . 1 . . . . . 320 ASP CA . 27854 2 165 . 1 . 1 93 93 ASP N N 15 123.798 0.3 . 1 . . . . . 320 ASP N . 27854 2 166 . 1 . 1 94 94 LEU H H 1 6.704 0.020 . 1 . . . . . 321 LEU H . 27854 2 167 . 1 . 1 94 94 LEU CA C 13 57.184 0.3 . 1 . . . . . 321 LEU CA . 27854 2 168 . 1 . 1 94 94 LEU N N 15 119.680 0.3 . 1 . . . . . 321 LEU N . 27854 2 169 . 1 . 1 96 96 GLN H H 1 7.659 0.020 . 1 . . . . . 323 GLN H . 27854 2 170 . 1 . 1 96 96 GLN CA C 13 55.182 0.3 . 1 . . . . . 323 GLN CA . 27854 2 171 . 1 . 1 96 96 GLN N N 15 120.606 0.3 . 1 . . . . . 323 GLN N . 27854 2 172 . 1 . 1 97 97 GLU H H 1 8.007 0.020 . 1 . . . . . 324 GLU H . 27854 2 173 . 1 . 1 97 97 GLU CA C 13 56.884 0.3 . 1 . . . . . 324 GLU CA . 27854 2 174 . 1 . 1 97 97 GLU N N 15 128.405 0.3 . 1 . . . . . 324 GLU N . 27854 2 175 . 1 . 1 98 98 GLY H H 1 10.611 0.020 . 1 . . . . . 325 GLY H . 27854 2 176 . 1 . 1 98 98 GLY CA C 13 45.040 0.3 . 1 . . . . . 325 GLY CA . 27854 2 177 . 1 . 1 98 98 GLY N N 15 119.999 0.3 . 1 . . . . . 325 GLY N . 27854 2 178 . 1 . 1 99 99 THR H H 1 8.530 0.020 . 1 . . . . . 326 THR H . 27854 2 179 . 1 . 1 99 99 THR CA C 13 61.564 0.3 . 1 . . . . . 326 THR CA . 27854 2 180 . 1 . 1 99 99 THR N N 15 121.319 0.3 . 1 . . . . . 326 THR N . 27854 2 181 . 1 . 1 100 100 TRP H H 1 8.711 0.020 . 1 . . . . . 327 TRP H . 27854 2 182 . 1 . 1 100 100 TRP CA C 13 57.710 0.3 . 1 . . . . . 327 TRP CA . 27854 2 183 . 1 . 1 100 100 TRP N N 15 128.916 0.3 . 1 . . . . . 327 TRP N . 27854 2 184 . 1 . 1 101 101 GLN H H 1 9.046 0.020 . 1 . . . . . 328 GLN H . 27854 2 185 . 1 . 1 101 101 GLN CA C 13 54.531 0.3 . 1 . . . . . 328 GLN CA . 27854 2 186 . 1 . 1 101 101 GLN N N 15 123.268 0.3 . 1 . . . . . 328 GLN N . 27854 2 187 . 1 . 1 102 102 TRP H H 1 9.436 0.020 . 1 . . . . . 329 TRP H . 27854 2 188 . 1 . 1 102 102 TRP CA C 13 56.834 0.3 . 1 . . . . . 329 TRP CA . 27854 2 189 . 1 . 1 102 102 TRP N N 15 128.676 0.3 . 1 . . . . . 329 TRP N . 27854 2 190 . 1 . 1 103 103 VAL H H 1 8.885 0.020 . 1 . . . . . 330 VAL H . 27854 2 191 . 1 . 1 103 103 VAL CA C 13 64.392 0.3 . 1 . . . . . 330 VAL CA . 27854 2 192 . 1 . 1 103 103 VAL N N 15 115.149 0.3 . 1 . . . . . 330 VAL N . 27854 2 193 . 1 . 1 104 104 ASP H H 1 7.398 0.020 . 1 . . . . . 331 ASP H . 27854 2 194 . 1 . 1 104 104 ASP CA C 13 53.505 0.3 . 1 . . . . . 331 ASP CA . 27854 2 195 . 1 . 1 104 104 ASP N N 15 117.978 0.3 . 1 . . . . . 331 ASP N . 27854 2 196 . 1 . 1 105 105 GLY H H 1 8.558 0.020 . 1 . . . . . 332 GLY H . 27854 2 197 . 1 . 1 105 105 GLY CA C 13 44.971 0.3 . 1 . . . . . 332 GLY CA . 27854 2 198 . 1 . 1 105 105 GLY N N 15 109.223 0.3 . 1 . . . . . 332 GLY N . 27854 2 199 . 1 . 1 106 106 SER H H 1 8.288 0.020 . 1 . . . . . 333 SER H . 27854 2 200 . 1 . 1 106 106 SER CA C 13 57.184 0.3 . 1 . . . . . 333 SER CA . 27854 2 201 . 1 . 1 106 106 SER N N 15 119.497 0.3 . 1 . . . . . 333 SER N . 27854 2 202 . 1 . 1 108 108 LEU H H 1 7.819 0.020 . 1 . . . . . 335 LEU H . 27854 2 203 . 1 . 1 108 108 LEU CA C 13 55.057 0.3 . 1 . . . . . 335 LEU CA . 27854 2 204 . 1 . 1 108 108 LEU N N 15 120.643 0.3 . 1 . . . . . 335 LEU N . 27854 2 205 . 1 . 1 109 109 LEU H H 1 8.697 0.020 . 1 . . . . . 336 LEU H . 27854 2 206 . 1 . 1 109 109 LEU CA C 13 53.956 0.3 . 1 . . . . . 336 LEU CA . 27854 2 207 . 1 . 1 109 109 LEU N N 15 132.028 0.3 . 1 . . . . . 336 LEU N . 27854 2 208 . 1 . 1 112 112 PHE H H 1 8.304 0.020 . 1 . . . . . 339 PHE H . 27854 2 209 . 1 . 1 112 112 PHE CA C 13 57.835 0.3 . 1 . . . . . 339 PHE CA . 27854 2 210 . 1 . 1 112 112 PHE N N 15 120.560 0.3 . 1 . . . . . 339 PHE N . 27854 2 211 . 1 . 1 113 113 LYS H H 1 7.483 0.020 . 1 . . . . . 340 LYS H . 27854 2 212 . 1 . 1 113 113 LYS CA C 13 59.236 0.3 . 1 . . . . . 340 LYS CA . 27854 2 213 . 1 . 1 113 113 LYS N N 15 118.819 0.3 . 1 . . . . . 340 LYS N . 27854 2 214 . 1 . 1 114 114 GLN H H 1 7.276 0.020 . 1 . . . . . 341 GLN H . 27854 2 215 . 1 . 1 114 114 GLN CA C 13 56.333 0.3 . 1 . . . . . 341 GLN CA . 27854 2 216 . 1 . 1 114 114 GLN N N 15 113.771 0.3 . 1 . . . . . 341 GLN N . 27854 2 217 . 1 . 1 115 115 TYR H H 1 6.691 0.020 . 1 . . . . . 342 TYR H . 27854 2 218 . 1 . 1 115 115 TYR CA C 13 58.185 0.3 . 1 . . . . . 342 TYR CA . 27854 2 219 . 1 . 1 115 115 TYR N N 15 118.569 0.3 . 1 . . . . . 342 TYR N . 27854 2 220 . 1 . 1 116 116 TRP H H 1 6.464 0.020 . 1 . . . . . 343 TRP H . 27854 2 221 . 1 . 1 116 116 TRP CA C 13 57.860 0.3 . 1 . . . . . 343 TRP CA . 27854 2 222 . 1 . 1 116 116 TRP N N 15 117.780 0.3 . 1 . . . . . 343 TRP N . 27854 2 223 . 1 . 1 117 117 ASN H H 1 9.995 0.020 . 1 . . . . . 344 ASN H . 27854 2 224 . 1 . 1 117 117 ASN CA C 13 52.905 0.3 . 1 . . . . . 344 ASN CA . 27854 2 225 . 1 . 1 117 117 ASN N N 15 123.504 0.3 . 1 . . . . . 344 ASN N . 27854 2 226 . 1 . 1 120 120 GLU H H 1 8.219 0.020 . 1 . . . . . 347 GLU H . 27854 2 227 . 1 . 1 120 120 GLU CA C 13 52.404 0.3 . 1 . . . . . 347 GLU CA . 27854 2 228 . 1 . 1 120 120 GLU N N 15 118.841 0.3 . 1 . . . . . 347 GLU N . 27854 2 229 . 1 . 1 122 122 ASN H H 1 9.497 0.020 . 1 . . . . . 349 ASN H . 27854 2 230 . 1 . 1 122 122 ASN CA C 13 52.429 0.3 . 1 . . . . . 349 ASN CA . 27854 2 231 . 1 . 1 122 122 ASN N N 15 124.253 0.3 . 1 . . . . . 349 ASN N . 27854 2 232 . 1 . 1 123 123 ASN H H 1 11.299 0.020 . 1 . . . . . 350 ASN H . 27854 2 233 . 1 . 1 123 123 ASN CA C 13 54.872 0.3 . 1 . . . . . 350 ASN CA . 27854 2 234 . 1 . 1 123 123 ASN N N 15 126.169 0.3 . 1 . . . . . 350 ASN N . 27854 2 235 . 1 . 1 124 124 VAL H H 1 7.153 0.020 . 1 . . . . . 351 VAL H . 27854 2 236 . 1 . 1 124 124 VAL CA C 13 65.618 0.3 . 1 . . . . . 351 VAL CA . 27854 2 237 . 1 . 1 124 124 VAL N N 15 121.397 0.3 . 1 . . . . . 351 VAL N . 27854 2 238 . 1 . 1 125 125 GLY H H 1 8.435 0.020 . 1 . . . . . 352 GLY H . 27854 2 239 . 1 . 1 125 125 GLY CA C 13 47.021 0.3 . 1 . . . . . 352 GLY CA . 27854 2 240 . 1 . 1 125 125 GLY N N 15 116.255 0.3 . 1 . . . . . 352 GLY N . 27854 2 241 . 1 . 1 126 126 GLU H H 1 7.354 0.020 . 1 . . . . . 353 GLU H . 27854 2 242 . 1 . 1 126 126 GLU CA C 13 59.344 0.3 . 1 . . . . . 353 GLU CA . 27854 2 243 . 1 . 1 126 126 GLU N N 15 110.135 0.3 . 1 . . . . . 353 GLU N . 27854 2 244 . 1 . 1 127 127 GLU H H 1 7.718 0.020 . 1 . . . . . 354 GLU H . 27854 2 245 . 1 . 1 127 127 GLU CA C 13 55.658 0.3 . 1 . . . . . 354 GLU CA . 27854 2 246 . 1 . 1 127 127 GLU N N 15 124.979 0.3 . 1 . . . . . 354 GLU N . 27854 2 247 . 1 . 1 128 128 ASP H H 1 8.142 0.020 . 1 . . . . . 355 ASP H . 27854 2 248 . 1 . 1 128 128 ASP CA C 13 51.359 0.3 . 1 . . . . . 355 ASP CA . 27854 2 249 . 1 . 1 128 128 ASP N N 15 125.116 0.3 . 1 . . . . . 355 ASP N . 27854 2 250 . 1 . 1 129 129 CYS H H 1 8.069 0.020 . 1 . . . . . 356 CYS H . 27854 2 251 . 1 . 1 129 129 CYS CA C 13 59.036 0.3 . 1 . . . . . 356 CYS CA . 27854 2 252 . 1 . 1 129 129 CYS N N 15 116.758 0.3 . 1 . . . . . 356 CYS N . 27854 2 253 . 1 . 1 130 130 ALA H H 1 7.971 0.020 . 1 . . . . . 357 ALA H . 27854 2 254 . 1 . 1 130 130 ALA CA C 13 51.578 0.3 . 1 . . . . . 357 ALA CA . 27854 2 255 . 1 . 1 130 130 ALA N N 15 125.805 0.3 . 1 . . . . . 357 ALA N . 27854 2 256 . 1 . 1 131 131 GLU H H 1 9.072 0.020 . 1 . . . . . 358 GLU H . 27854 2 257 . 1 . 1 131 131 GLU CA C 13 52.629 0.3 . 1 . . . . . 358 GLU CA . 27854 2 258 . 1 . 1 131 131 GLU N N 15 116.884 0.3 . 1 . . . . . 358 GLU N . 27854 2 259 . 1 . 1 132 132 PHE H H 1 9.452 0.020 . 1 . . . . . 359 PHE H . 27854 2 260 . 1 . 1 132 132 PHE CA C 13 58.840 0.3 . 1 . . . . . 359 PHE CA . 27854 2 261 . 1 . 1 132 132 PHE N N 15 119.819 0.3 . 1 . . . . . 359 PHE N . 27854 2 262 . 1 . 1 133 133 SER H H 1 8.901 0.020 . 1 . . . . . 360 SER H . 27854 2 263 . 1 . 1 133 133 SER CA C 13 56.133 0.3 . 1 . . . . . 360 SER CA . 27854 2 264 . 1 . 1 133 133 SER N N 15 116.881 0.3 . 1 . . . . . 360 SER N . 27854 2 265 . 1 . 1 134 134 GLY H H 1 8.918 0.020 . 1 . . . . . 361 GLY H . 27854 2 266 . 1 . 1 134 134 GLY CA C 13 47.123 0.3 . 1 . . . . . 361 GLY CA . 27854 2 267 . 1 . 1 134 134 GLY N N 15 117.036 0.3 . 1 . . . . . 361 GLY N . 27854 2 268 . 1 . 1 136 136 GLY H H 1 7.562 0.020 . 1 . . . . . 363 GLY H . 27854 2 269 . 1 . 1 136 136 GLY CA C 13 46.873 0.3 . 1 . . . . . 363 GLY CA . 27854 2 270 . 1 . 1 136 136 GLY N N 15 112.959 0.3 . 1 . . . . . 363 GLY N . 27854 2 271 . 1 . 1 137 137 TRP H H 1 8.464 0.020 . 1 . . . . . 364 TRP H . 27854 2 272 . 1 . 1 137 137 TRP CA C 13 52.729 0.3 . 1 . . . . . 364 TRP CA . 27854 2 273 . 1 . 1 137 137 TRP N N 15 122.369 0.3 . 1 . . . . . 364 TRP N . 27854 2 274 . 1 . 1 138 138 ASN H H 1 9.105 0.020 . 1 . . . . . 365 ASN H . 27854 2 275 . 1 . 1 138 138 ASN CA C 13 51.929 0.3 . 1 . . . . . 365 ASN CA . 27854 2 276 . 1 . 1 138 138 ASN N N 15 117.918 0.3 . 1 . . . . . 365 ASN N . 27854 2 277 . 1 . 1 139 139 ASP H H 1 9.097 0.020 . 1 . . . . . 366 ASP H . 27854 2 278 . 1 . 1 139 139 ASP CA C 13 52.229 0.3 . 1 . . . . . 366 ASP CA . 27854 2 279 . 1 . 1 139 139 ASP N N 15 121.474 0.3 . 1 . . . . . 366 ASP N . 27854 2 280 . 1 . 1 140 140 ASP H H 1 9.884 0.020 . 1 . . . . . 367 ASP H . 27854 2 281 . 1 . 1 140 140 ASP CA C 13 51.353 0.3 . 1 . . . . . 367 ASP CA . 27854 2 282 . 1 . 1 140 140 ASP N N 15 125.571 0.3 . 1 . . . . . 367 ASP N . 27854 2 283 . 1 . 1 141 141 LYS H H 1 9.667 0.020 . 1 . . . . . 368 LYS H . 27854 2 284 . 1 . 1 141 141 LYS CA C 13 58.135 0.3 . 1 . . . . . 368 LYS CA . 27854 2 285 . 1 . 1 141 141 LYS N N 15 120.704 0.3 . 1 . . . . . 368 LYS N . 27854 2 286 . 1 . 1 142 142 CYS H H 1 8.464 0.020 . 1 . . . . . 369 CYS H . 27854 2 287 . 1 . 1 142 142 CYS CA C 13 58.085 0.3 . 1 . . . . . 369 CYS CA . 27854 2 288 . 1 . 1 142 142 CYS N N 15 120.729 0.3 . 1 . . . . . 369 CYS N . 27854 2 289 . 1 . 1 143 143 ASN H H 1 8.296 0.020 . 1 . . . . . 370 ASN H . 27854 2 290 . 1 . 1 143 143 ASN CA C 13 54.106 0.3 . 1 . . . . . 370 ASN CA . 27854 2 291 . 1 . 1 143 143 ASN N N 15 112.509 0.3 . 1 . . . . . 370 ASN N . 27854 2 292 . 1 . 1 144 144 LEU H H 1 8.017 0.020 . 1 . . . . . 371 LEU H . 27854 2 293 . 1 . 1 144 144 LEU CA C 13 55.057 0.3 . 1 . . . . . 371 LEU CA . 27854 2 294 . 1 . 1 144 144 LEU N N 15 123.595 0.3 . 1 . . . . . 371 LEU N . 27854 2 295 . 1 . 1 145 145 ALA H H 1 8.145 0.020 . 1 . . . . . 372 ALA H . 27854 2 296 . 1 . 1 145 145 ALA CA C 13 51.278 0.3 . 1 . . . . . 372 ALA CA . 27854 2 297 . 1 . 1 145 145 ALA N N 15 122.108 0.3 . 1 . . . . . 372 ALA N . 27854 2 298 . 1 . 1 146 146 LYS H H 1 8.539 0.020 . 1 . . . . . 373 LYS H . 27854 2 299 . 1 . 1 146 146 LYS CA C 13 55.082 0.3 . 1 . . . . . 373 LYS CA . 27854 2 300 . 1 . 1 146 146 LYS N N 15 123.612 0.3 . 1 . . . . . 373 LYS N . 27854 2 301 . 1 . 1 147 147 PHE H H 1 7.302 0.020 . 1 . . . . . 374 PHE H . 27854 2 302 . 1 . 1 147 147 PHE CA C 13 59.887 0.3 . 1 . . . . . 374 PHE CA . 27854 2 303 . 1 . 1 147 147 PHE N N 15 117.392 0.3 . 1 . . . . . 374 PHE N . 27854 2 304 . 1 . 1 148 148 TRP H H 1 8.865 0.020 . 1 . . . . . 375 TRP H . 27854 2 305 . 1 . 1 148 148 TRP CA C 13 58.811 0.3 . 1 . . . . . 375 TRP CA . 27854 2 306 . 1 . 1 148 148 TRP N N 15 117.187 0.3 . 1 . . . . . 375 TRP N . 27854 2 307 . 1 . 1 149 149 ILE H H 1 6.571 0.020 . 1 . . . . . 376 ILE H . 27854 2 308 . 1 . 1 149 149 ILE CA C 13 59.036 0.3 . 1 . . . . . 376 ILE CA . 27854 2 309 . 1 . 1 149 149 ILE N N 15 116.975 0.3 . 1 . . . . . 376 ILE N . 27854 2 310 . 1 . 1 150 150 CYS H H 1 9.037 0.020 . 1 . . . . . 377 CYS H . 27854 2 311 . 1 . 1 150 150 CYS CA C 13 51.428 0.3 . 1 . . . . . 377 CYS CA . 27854 2 312 . 1 . 1 150 150 CYS N N 15 121.568 0.3 . 1 . . . . . 377 CYS N . 27854 2 313 . 1 . 1 151 151 LYS H H 1 9.294 0.020 . 1 . . . . . 378 LYS H . 27854 2 314 . 1 . 1 151 151 LYS CA C 13 54.932 0.3 . 1 . . . . . 378 LYS CA . 27854 2 315 . 1 . 1 151 151 LYS N N 15 123.742 0.3 . 1 . . . . . 378 LYS N . 27854 2 316 . 1 . 1 152 152 LYS H H 1 9.107 0.020 . 1 . . . . . 379 LYS H . 27854 2 317 . 1 . 1 152 152 LYS CA C 13 55.157 0.3 . 1 . . . . . 379 LYS CA . 27854 2 318 . 1 . 1 152 152 LYS N N 15 125.880 0.3 . 1 . . . . . 379 LYS N . 27854 2 319 . 1 . 1 154 154 ALA H H 1 7.990 0.020 . 1 . . . . . 381 ALA H . 27854 2 320 . 1 . 1 154 154 ALA CA C 13 53.297 0.3 . 1 . . . . . 381 ALA CA . 27854 2 321 . 1 . 1 154 154 ALA N N 15 125.637 0.3 . 1 . . . . . 381 ALA N . 27854 2 322 . 1 . 1 161 161 GLU H H 1 8.271 0.020 . 1 . . . . . 388 GLU H . 27854 2 323 . 1 . 1 161 161 GLU CA C 13 57.109 0.3 . 1 . . . . . 388 GLU CA . 27854 2 324 . 1 . 1 161 161 GLU N N 15 120.521 0.3 . 1 . . . . . 388 GLU N . 27854 2 325 . 1 . 1 162 162 GLU H H 1 8.232 0.020 . 1 . . . . . 389 GLU H . 27854 2 326 . 1 . 1 162 162 GLU CA C 13 57.234 0.3 . 1 . . . . . 389 GLU CA . 27854 2 327 . 1 . 1 162 162 GLU N N 15 121.053 0.3 . 1 . . . . . 389 GLU N . 27854 2 328 . 1 . 1 163 163 GLN H H 1 8.119 0.020 . 1 . . . . . 390 GLN H . 27854 2 329 . 1 . 1 163 163 GLN CA C 13 56.108 0.3 . 1 . . . . . 390 GLN CA . 27854 2 330 . 1 . 1 163 163 GLN N N 15 119.730 0.3 . 1 . . . . . 390 GLN N . 27854 2 331 . 1 . 1 164 164 PHE H H 1 8.046 0.020 . 1 . . . . . 391 PHE H . 27854 2 332 . 1 . 1 164 164 PHE CA C 13 57.660 0.3 . 1 . . . . . 391 PHE CA . 27854 2 333 . 1 . 1 164 164 PHE N N 15 120.447 0.3 . 1 . . . . . 391 PHE N . 27854 2 334 . 1 . 1 168 168 ALA H H 1 8.140 0.020 . 1 . . . . . 395 ALA H . 27854 2 335 . 1 . 1 168 168 ALA CA C 13 54.256 0.3 . 1 . . . . . 395 ALA CA . 27854 2 336 . 1 . 1 168 168 ALA N N 15 132.099 0.3 . 1 . . . . . 395 ALA N . 27854 2 337 . 1 . 1 170 170 ALA H H 1 8.233 0.020 . 1 . . . . . 397 ALA H . 27854 2 338 . 1 . 1 170 170 ALA CA C 13 50.427 0.3 . 1 . . . . . 397 ALA CA . 27854 2 339 . 1 . 1 170 170 ALA N N 15 125.744 0.3 . 1 . . . . . 397 ALA N . 27854 2 340 . 1 . 1 171 171 THR H H 1 7.913 0.020 . 1 . . . . . 398 THR H . 27854 2 341 . 1 . 1 171 171 THR N N 15 116.411 0.3 . 1 . . . . . 398 THR N . 27854 2 342 . 1 . 1 173 173 ASN H H 1 7.941 0.020 . 1 . . . . . 400 ASN H . 27854 2 343 . 1 . 1 173 173 ASN CA C 13 51.278 0.3 . 1 . . . . . 400 ASN CA . 27854 2 344 . 1 . 1 173 173 ASN N N 15 114.843 0.3 . 1 . . . . . 400 ASN N . 27854 2 345 . 1 . 1 177 177 ALA H H 1 7.806 0.020 . 1 . . . . . 404 ALA H . 27854 2 346 . 1 . 1 177 177 ALA CA C 13 53.705 0.3 . 1 . . . . . 404 ALA CA . 27854 2 347 . 1 . 1 177 177 ALA N N 15 129.672 0.3 . 1 . . . . . 404 ALA N . 27854 2 stop_ save_