data_19931 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19931 _Entry.Title ; DC-SIGN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-23 _Entry.Accession_date 2014-04-23 _Entry.Last_release_date 2014-05-27 _Entry.Original_release_date 2014-05-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; The Dendritic Cell-Specific Intracellular adhesion molecule-3-Grabbing Nonintegrin (DC-SIGN) is a C-type lectin expressed on the surface of antigen presenting dendritic cells. DC-SIGN binds both fucosylated and mannose oligosaccharides. ; _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.Entry_ID 1 Kari Pederson . . . 19931 2 James Prestegard . H. . 19931 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Georgia' . 19931 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19931 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 364 19931 '15N chemical shifts' 122 19931 '1H chemical shifts' 122 19931 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-05-27 2014-04-23 original author . 19931 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19931 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'Structural Characterization of the DC-SIGN-LewisX Complex' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _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.Entry_ID _Citation_author.Citation_ID 1 Kari Pederson . . . 19931 1 2 Daniel Mitchell . H. . 19931 1 3 James Prestegard . A. . 19931 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19931 _Assembly.ID 1 _Assembly.Name DC-SIGN _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DC-SIGN 1 $DC-SIGN A . yes native no no . . . 19931 1 2 CA_1 2 $entity_CA A . no nonpolymer no no . . . 19931 1 3 CA_2 2 $entity_CA A . no nonpolymer no no . . . 19931 1 4 CA_3 2 $entity_CA A . no nonpolymer no no . . . 19931 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_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_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 . . . . . . . . . . 19931 1 2 disulfide single . 1 . 1 CYS 57 57 SG . 1 . 1 CYS 150 150 SG . . . . . . . . . . 19931 1 3 disulfide single . 1 . 1 CYS 129 129 SG . 1 . 1 CYS 142 142 SG . . . . . . . . . . 19931 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 1SL5 . . X-ray 1.8 'Crystal structure of the protein in this study.' . 19931 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DC-SIGN _Entity.Sf_category entity _Entity.Sf_framecode DC-SIGN _Entity.Entry_ID 19931 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DC-SIGN _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 . _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 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 20097.2 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 EMBL CD209_HUMAN . DC-SIGN . . . . . . . . . . . . . . 19931 1 2 no PDB 1K9I . "Complex Of Dc-Sign And Glcnac2man3" . . . . . 88.14 156 100.00 100.00 6.47e-111 . . . . 19931 1 3 no PDB 1SL4 . "Crystal Structure Of Dc-Sign Carbohydrate Recognition Domain Complexed With Man4" . . . . . 87.57 155 100.00 100.00 4.77e-110 . . . . 19931 1 4 no PDB 1SL5 . "Crystal Structure Of Dc-Sign Carbohydrate Recognition Domain Complexed With Lnfp Iii (Dextra L504)." . . . . . 78.53 139 100.00 100.00 1.05e-97 . . . . 19931 1 5 no PDB 2B6B . "Cryo Em Structure Of Dengue Complexed With Crd Of Dc-Sign" . . . . . 100.00 175 98.87 98.87 1.41e-124 . . . . 19931 1 6 no PDB 2IT5 . "Crystal Structure Of Dcsign-crd With Man6" . . . . . 78.53 139 100.00 100.00 1.05e-97 . . . . 19931 1 7 no PDB 2IT6 . "Crystal Structure Of Dcsign-Crd With Man2" . . . . . 87.57 155 100.00 100.00 4.77e-110 . . . . 19931 1 8 no PDB 2XR5 . "Crystal Structure Of The Complex Of The Carbohydrate Recognition Domain Of Human Dc-sign With Pseudo Dimannoside Mimic" . . . . . 85.31 166 100.00 100.00 7.80e-107 . . . . 19931 1 9 no PDB 2XR6 . "Crystal Structure Of The Complex Of The Carbohydrate Recognition Domain Of Human Dc-sign With Pseudo Trimannoside Mimic" . . . . . 87.57 170 98.71 98.71 5.96e-108 . . . . 19931 1 10 no DBJ BAF85778 . "unnamed protein product [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 11 no DBJ BAG36354 . "unnamed protein product [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.84e-114 . . . . 19931 1 12 no DBJ BAG65070 . "unnamed protein product [Homo sapiens]" . . . . . 76.27 135 100.00 100.00 1.48e-92 . . . . 19931 1 13 no DBJ BAI45727 . "CD209 antigen [synthetic construct]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 14 no GB AAF77072 . "membrane-associated lectin type-C [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 15 no GB AAG13814 . "probable mannose-binding C-type lectin DC-SIGN [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 16 no GB AAI10616 . "CD209 protein [Homo sapiens]" . . . . . 88.14 380 99.36 99.36 5.13e-114 . . . . 19931 1 17 no GB AAK20997 . "DC-SIGN [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 18 no GB AAK91846 . "mDC-SIGN1A type I isoform [Homo sapiens]" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 19 no REF NP_001138365 . "CD209 antigen isoform 5 [Homo sapiens]" . . . . . 88.14 268 99.36 99.36 4.42e-113 . . . . 19931 1 20 no REF NP_001138366 . "CD209 antigen isoform 6 [Homo sapiens]" . . . . . 88.14 360 99.36 99.36 2.34e-114 . . . . 19931 1 21 no REF NP_001138367 . "CD209 antigen isoform 7 [Homo sapiens]" . . . . . 88.14 312 99.36 99.36 8.87e-113 . . . . 19931 1 22 no REF NP_001138368 . "CD209 antigen isoform 3 [Homo sapiens]" . . . . . 88.14 380 99.36 99.36 2.20e-114 . . . . 19931 1 23 no REF NP_001138371 . "CD209 antigen isoform 8 [Homo sapiens]" . . . . . 88.14 243 99.36 99.36 1.12e-111 . . . . 19931 1 24 no SP Q8HY00 . "RecName: Full=CD209 antigen; AltName: Full=Dendritic cell-specific ICAM-3-grabbing non-integrin 1; Short=DC-SIGN1; AltName: CD_" . . . . . 88.14 404 98.08 99.36 3.43e-113 . . . . 19931 1 25 no SP Q9NNX6 . "RecName: Full=CD209 antigen; AltName: Full=C-type lectin domain family 4 member L; AltName: Full=Dendritic cell-specific ICAM-3" . . . . . 88.14 404 99.36 99.36 5.53e-114 . . . . 19931 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Pathogen-recognition receptor expressed on the surface of immature dendritic cells (DCs) and involved in initiation of primary immune response. Thought to mediate the endocytosis of pathogens which are subsequently degraded in lysosomal compartments. The receptor returns to the cell membrane surface and the pathogen-derived antigens are presented to resting T-cells via MHC class II proteins to initiate the adaptive immune response. Probably recognizes in a calcium-dependent manner high mannose N-linked oligosaccharides in a variety of pathogen antigens, including HIV-1 gp120, HIV-2 gp120, SIV gp120, ebolavirus glycoproteins, cytomegalovirus gB, HCV E2, dengue virus gE, Leishmania pifanoi LPG, Lewis-x antigen in Helicobacter pylori LPS, mannose in Klebsiella pneumonae LPS, di-mannose and tri-mannose in Mycobacterium tuberculosis ManLAM and Lewis-x antigen in Schistosoma mansoni SEA.' 19931 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 . 19931 1 2 229 GLY . 19931 1 3 230 SER . 19931 1 4 231 SER . 19931 1 5 232 HIS . 19931 1 6 233 HIS . 19931 1 7 234 HIS . 19931 1 8 235 HIS . 19931 1 9 236 HIS . 19931 1 10 237 HIS . 19931 1 11 238 SER . 19931 1 12 239 SER . 19931 1 13 240 GLY . 19931 1 14 241 LEU . 19931 1 15 242 VAL . 19931 1 16 243 PRO . 19931 1 17 244 ARG . 19931 1 18 245 GLY . 19931 1 19 246 SER . 19931 1 20 247 HIS . 19931 1 21 248 MET . 19931 1 22 249 ALA . 19931 1 23 250 GLU . 19931 1 24 251 ARG . 19931 1 25 252 LEU . 19931 1 26 253 CYS . 19931 1 27 254 HIS . 19931 1 28 255 PRO . 19931 1 29 256 CYS . 19931 1 30 257 PRO . 19931 1 31 258 TRP . 19931 1 32 259 GLU . 19931 1 33 260 TRP . 19931 1 34 261 THR . 19931 1 35 262 PHE . 19931 1 36 263 PHE . 19931 1 37 264 GLN . 19931 1 38 265 GLY . 19931 1 39 266 ASN . 19931 1 40 267 CYS . 19931 1 41 268 TYR . 19931 1 42 269 PHE . 19931 1 43 270 MET . 19931 1 44 271 SER . 19931 1 45 272 ASN . 19931 1 46 273 SER . 19931 1 47 274 GLN . 19931 1 48 275 ARG . 19931 1 49 276 ASN . 19931 1 50 277 TRP . 19931 1 51 278 HIS . 19931 1 52 279 ASP . 19931 1 53 280 SER . 19931 1 54 281 ILE . 19931 1 55 282 THR . 19931 1 56 283 ALA . 19931 1 57 284 CYS . 19931 1 58 285 LYS . 19931 1 59 286 GLU . 19931 1 60 287 VAL . 19931 1 61 288 GLY . 19931 1 62 289 ALA . 19931 1 63 290 GLN . 19931 1 64 291 LEU . 19931 1 65 292 VAL . 19931 1 66 293 VAL . 19931 1 67 294 ILE . 19931 1 68 295 LYS . 19931 1 69 296 SER . 19931 1 70 297 ALA . 19931 1 71 298 GLU . 19931 1 72 299 GLU . 19931 1 73 300 GLN . 19931 1 74 301 ASN . 19931 1 75 302 PHE . 19931 1 76 303 LEU . 19931 1 77 304 GLN . 19931 1 78 305 LEU . 19931 1 79 306 GLN . 19931 1 80 307 SER . 19931 1 81 308 SER . 19931 1 82 309 ARG . 19931 1 83 310 SER . 19931 1 84 311 ASN . 19931 1 85 312 ARG . 19931 1 86 313 PHE . 19931 1 87 314 THR . 19931 1 88 315 TRP . 19931 1 89 316 MET . 19931 1 90 317 GLY . 19931 1 91 318 LEU . 19931 1 92 319 SER . 19931 1 93 320 ASP . 19931 1 94 321 LEU . 19931 1 95 322 ASN . 19931 1 96 323 GLN . 19931 1 97 324 GLU . 19931 1 98 325 GLY . 19931 1 99 326 THR . 19931 1 100 327 TRP . 19931 1 101 328 GLN . 19931 1 102 329 TRP . 19931 1 103 330 VAL . 19931 1 104 331 ASP . 19931 1 105 332 GLY . 19931 1 106 333 SER . 19931 1 107 334 PRO . 19931 1 108 335 LEU . 19931 1 109 336 LEU . 19931 1 110 337 PRO . 19931 1 111 338 SER . 19931 1 112 339 PHE . 19931 1 113 340 LYS . 19931 1 114 341 GLN . 19931 1 115 342 TYR . 19931 1 116 343 TRP . 19931 1 117 344 ASN . 19931 1 118 345 ARG . 19931 1 119 346 GLY . 19931 1 120 347 GLU . 19931 1 121 348 PRO . 19931 1 122 349 ASN . 19931 1 123 350 ASN . 19931 1 124 351 VAL . 19931 1 125 352 GLY . 19931 1 126 353 GLU . 19931 1 127 354 GLU . 19931 1 128 355 ASP . 19931 1 129 356 CYS . 19931 1 130 357 ALA . 19931 1 131 358 GLU . 19931 1 132 359 PHE . 19931 1 133 360 SER . 19931 1 134 361 GLY . 19931 1 135 362 ASN . 19931 1 136 363 GLY . 19931 1 137 364 TRP . 19931 1 138 365 ASN . 19931 1 139 366 ASP . 19931 1 140 367 ASP . 19931 1 141 368 LYS . 19931 1 142 369 CYS . 19931 1 143 370 ASN . 19931 1 144 371 LEU . 19931 1 145 372 ALA . 19931 1 146 373 LYS . 19931 1 147 374 PHE . 19931 1 148 375 TRP . 19931 1 149 376 ILE . 19931 1 150 377 CYS . 19931 1 151 378 LYS . 19931 1 152 379 LYS . 19931 1 153 380 SER . 19931 1 154 381 ALA . 19931 1 155 382 ALA . 19931 1 156 383 SER . 19931 1 157 384 CYS . 19931 1 158 385 SER . 19931 1 159 386 ARG . 19931 1 160 387 ASP . 19931 1 161 388 GLU . 19931 1 162 389 GLU . 19931 1 163 390 GLN . 19931 1 164 391 PHE . 19931 1 165 392 LEU . 19931 1 166 393 SER . 19931 1 167 394 PRO . 19931 1 168 395 ALA . 19931 1 169 396 PRO . 19931 1 170 397 ALA . 19931 1 171 398 THR . 19931 1 172 399 PRO . 19931 1 173 400 ASN . 19931 1 174 401 PRO . 19931 1 175 402 PRO . 19931 1 176 403 PRO . 19931 1 177 404 ALA . 19931 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 19931 1 . GLY 2 2 19931 1 . SER 3 3 19931 1 . SER 4 4 19931 1 . HIS 5 5 19931 1 . HIS 6 6 19931 1 . HIS 7 7 19931 1 . HIS 8 8 19931 1 . HIS 9 9 19931 1 . HIS 10 10 19931 1 . SER 11 11 19931 1 . SER 12 12 19931 1 . GLY 13 13 19931 1 . LEU 14 14 19931 1 . VAL 15 15 19931 1 . PRO 16 16 19931 1 . ARG 17 17 19931 1 . GLY 18 18 19931 1 . SER 19 19 19931 1 . HIS 20 20 19931 1 . MET 21 21 19931 1 . ALA 22 22 19931 1 . GLU 23 23 19931 1 . ARG 24 24 19931 1 . LEU 25 25 19931 1 . CYS 26 26 19931 1 . HIS 27 27 19931 1 . PRO 28 28 19931 1 . CYS 29 29 19931 1 . PRO 30 30 19931 1 . TRP 31 31 19931 1 . GLU 32 32 19931 1 . TRP 33 33 19931 1 . THR 34 34 19931 1 . PHE 35 35 19931 1 . PHE 36 36 19931 1 . GLN 37 37 19931 1 . GLY 38 38 19931 1 . ASN 39 39 19931 1 . CYS 40 40 19931 1 . TYR 41 41 19931 1 . PHE 42 42 19931 1 . MET 43 43 19931 1 . SER 44 44 19931 1 . ASN 45 45 19931 1 . SER 46 46 19931 1 . GLN 47 47 19931 1 . ARG 48 48 19931 1 . ASN 49 49 19931 1 . TRP 50 50 19931 1 . HIS 51 51 19931 1 . ASP 52 52 19931 1 . SER 53 53 19931 1 . ILE 54 54 19931 1 . THR 55 55 19931 1 . ALA 56 56 19931 1 . CYS 57 57 19931 1 . LYS 58 58 19931 1 . GLU 59 59 19931 1 . VAL 60 60 19931 1 . GLY 61 61 19931 1 . ALA 62 62 19931 1 . GLN 63 63 19931 1 . LEU 64 64 19931 1 . VAL 65 65 19931 1 . VAL 66 66 19931 1 . ILE 67 67 19931 1 . LYS 68 68 19931 1 . SER 69 69 19931 1 . ALA 70 70 19931 1 . GLU 71 71 19931 1 . GLU 72 72 19931 1 . GLN 73 73 19931 1 . ASN 74 74 19931 1 . PHE 75 75 19931 1 . LEU 76 76 19931 1 . GLN 77 77 19931 1 . LEU 78 78 19931 1 . GLN 79 79 19931 1 . SER 80 80 19931 1 . SER 81 81 19931 1 . ARG 82 82 19931 1 . SER 83 83 19931 1 . ASN 84 84 19931 1 . ARG 85 85 19931 1 . PHE 86 86 19931 1 . THR 87 87 19931 1 . TRP 88 88 19931 1 . MET 89 89 19931 1 . GLY 90 90 19931 1 . LEU 91 91 19931 1 . SER 92 92 19931 1 . ASP 93 93 19931 1 . LEU 94 94 19931 1 . ASN 95 95 19931 1 . GLN 96 96 19931 1 . GLU 97 97 19931 1 . GLY 98 98 19931 1 . THR 99 99 19931 1 . TRP 100 100 19931 1 . GLN 101 101 19931 1 . TRP 102 102 19931 1 . VAL 103 103 19931 1 . ASP 104 104 19931 1 . GLY 105 105 19931 1 . SER 106 106 19931 1 . PRO 107 107 19931 1 . LEU 108 108 19931 1 . LEU 109 109 19931 1 . PRO 110 110 19931 1 . SER 111 111 19931 1 . PHE 112 112 19931 1 . LYS 113 113 19931 1 . GLN 114 114 19931 1 . TYR 115 115 19931 1 . TRP 116 116 19931 1 . ASN 117 117 19931 1 . ARG 118 118 19931 1 . GLY 119 119 19931 1 . GLU 120 120 19931 1 . PRO 121 121 19931 1 . ASN 122 122 19931 1 . ASN 123 123 19931 1 . VAL 124 124 19931 1 . GLY 125 125 19931 1 . GLU 126 126 19931 1 . GLU 127 127 19931 1 . ASP 128 128 19931 1 . CYS 129 129 19931 1 . ALA 130 130 19931 1 . GLU 131 131 19931 1 . PHE 132 132 19931 1 . SER 133 133 19931 1 . GLY 134 134 19931 1 . ASN 135 135 19931 1 . GLY 136 136 19931 1 . TRP 137 137 19931 1 . ASN 138 138 19931 1 . ASP 139 139 19931 1 . ASP 140 140 19931 1 . LYS 141 141 19931 1 . CYS 142 142 19931 1 . ASN 143 143 19931 1 . LEU 144 144 19931 1 . ALA 145 145 19931 1 . LYS 146 146 19931 1 . PHE 147 147 19931 1 . TRP 148 148 19931 1 . ILE 149 149 19931 1 . CYS 150 150 19931 1 . LYS 151 151 19931 1 . LYS 152 152 19931 1 . SER 153 153 19931 1 . ALA 154 154 19931 1 . ALA 155 155 19931 1 . SER 156 156 19931 1 . CYS 157 157 19931 1 . SER 158 158 19931 1 . ARG 159 159 19931 1 . ASP 160 160 19931 1 . GLU 161 161 19931 1 . GLU 162 162 19931 1 . GLN 163 163 19931 1 . PHE 164 164 19931 1 . LEU 165 165 19931 1 . SER 166 166 19931 1 . PRO 167 167 19931 1 . ALA 168 168 19931 1 . PRO 169 169 19931 1 . ALA 170 170 19931 1 . THR 171 171 19931 1 . PRO 172 172 19931 1 . ASN 173 173 19931 1 . PRO 174 174 19931 1 . PRO 175 175 19931 1 . PRO 176 176 19931 1 . ALA 177 177 19931 1 stop_ save_ save_entity_CA _Entity.Sf_category entity _Entity.Sf_framecode entity_CA _Entity.Entry_ID 19931 _Entity.ID 2 _Entity.BMRB_code CA _Entity.Name 'CALCIUM ION' _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 19931 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 19931 2 CA 'Three letter code' 19931 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 19931 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 19931 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DC-SIGN . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . 'CD209, CLEC4L' . . . . 19931 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 19931 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DC-SIGN . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . peT28a . . . . . . 19931 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 19931 _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.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 19931 CA [Ca++] SMILES CACTVS 3.341 19931 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 19931 CA [Ca+2] SMILES ACDLabs 10.04 19931 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 19931 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19931 CA InChI=1S/Ca/q+2 InChI InChI 1.03 19931 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 19931 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19931 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 . 19931 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_sample _Sample.Sf_category sample _Sample.Sf_framecode NC_sample _Sample.Entry_ID 19931 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DC-SIGN '[U-100% 13C; U-100% 15N]' . . 1 $DC-SIGN . . . 100 400 uM . . . . 19931 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19931 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19931 1 stop_ save_ ####################### # Sample conditions # ####################### save_high_temperature _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode high_temperature _Sample_condition_list.Entry_ID 19931 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 19931 1 pH 7.5 . pH 19931 1 pressure 1 . atm 19931 1 temperature 310 . K 19931 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19931 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19931 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19931 1 'peak picking' 19931 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19931 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19931 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19931 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 19931 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19931 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 19931 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 19931 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $high_temperature . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19931 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $high_temperature . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19931 1 3 '3D HNCA' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $high_temperature . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19931 1 4 '3D HNCACB' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $high_temperature . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19931 1 5 '3D HNCO' no . . . . . . . . . . 1 $NC_sample isotropic . . 1 $high_temperature . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19931 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 19931 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19931 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.00000000 . . . . . . . . . 19931 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19931 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 19931 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $high_temperature _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19931 1 2 '3D CBCA(CO)NH' . . . 19931 1 3 '3D HNCA' . . . 19931 1 4 '3D HNCACB' . . . 19931 1 5 '3D HNCO' . . . 19931 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 19931 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 13 13 GLY CA C 13 45.416 0.035 . 1 . . . . 240 GLY CA . 19931 1 2 . 1 1 14 14 LEU H H 1 7.837 0.003 . 1 . . . . 241 LEU H . 19931 1 3 . 1 1 14 14 LEU C C 13 176.529 0.000 . 1 . . . . 241 LEU C . 19931 1 4 . 1 1 14 14 LEU CA C 13 54.849 0.052 . 1 . . . . 241 LEU CA . 19931 1 5 . 1 1 14 14 LEU CB C 13 40.671 0.000 . 1 . . . . 241 LEU CB . 19931 1 6 . 1 1 14 14 LEU N N 15 123.805 0.016 . 1 . . . . 241 LEU N . 19931 1 7 . 1 1 15 15 VAL H H 1 7.123 0.003 . 1 . . . . 242 VAL H . 19931 1 8 . 1 1 15 15 VAL CA C 13 65.475 0.000 . 1 . . . . 242 VAL CA . 19931 1 9 . 1 1 15 15 VAL N N 15 121.211 0.023 . 1 . . . . 242 VAL N . 19931 1 10 . 1 1 32 32 GLU C C 13 176.181 0.000 . 1 . . . . 259 GLU C . 19931 1 11 . 1 1 32 32 GLU CA C 13 59.112 0.000 . 1 . . . . 259 GLU CA . 19931 1 12 . 1 1 32 32 GLU CB C 13 27.823 0.386 . 1 . . . . 259 GLU CB . 19931 1 13 . 1 1 33 33 TRP H H 1 8.445 0.015 . 1 . . . . 260 TRP H . 19931 1 14 . 1 1 33 33 TRP C C 13 175.993 0.000 . 1 . . . . 260 TRP C . 19931 1 15 . 1 1 33 33 TRP CA C 13 57.205 0.097 . 1 . . . . 260 TRP CA . 19931 1 16 . 1 1 33 33 TRP CB C 13 29.542 0.144 . 1 . . . . 260 TRP CB . 19931 1 17 . 1 1 33 33 TRP N N 15 120.659 0.104 . 1 . . . . 260 TRP N . 19931 1 18 . 1 1 34 34 THR H H 1 9.737 0.011 . 1 . . . . 261 THR H . 19931 1 19 . 1 1 34 34 THR C C 13 173.870 0.000 . 1 . . . . 261 THR C . 19931 1 20 . 1 1 34 34 THR CA C 13 62.713 0.007 . 1 . . . . 261 THR CA . 19931 1 21 . 1 1 34 34 THR CB C 13 71.447 0.027 . 1 . . . . 261 THR CB . 19931 1 22 . 1 1 34 34 THR N N 15 119.197 0.060 . 1 . . . . 261 THR N . 19931 1 23 . 1 1 35 35 PHE H H 1 9.050 0.011 . 1 . . . . 262 PHE H . 19931 1 24 . 1 1 35 35 PHE C C 13 174.964 0.000 . 1 . . . . 262 PHE C . 19931 1 25 . 1 1 35 35 PHE CA C 13 57.470 0.049 . 1 . . . . 262 PHE CA . 19931 1 26 . 1 1 35 35 PHE CB C 13 40.780 0.150 . 1 . . . . 262 PHE CB . 19931 1 27 . 1 1 35 35 PHE N N 15 129.158 0.063 . 1 . . . . 262 PHE N . 19931 1 28 . 1 1 36 36 PHE H H 1 8.744 0.003 . 1 . . . . 263 PHE H . 19931 1 29 . 1 1 36 36 PHE CA C 13 58.793 0.019 . 1 . . . . 263 PHE CA . 19931 1 30 . 1 1 36 36 PHE CB C 13 40.833 0.000 . 1 . . . . 263 PHE CB . 19931 1 31 . 1 1 36 36 PHE N N 15 127.138 0.025 . 1 . . . . 263 PHE N . 19931 1 32 . 1 1 37 37 GLN H H 1 8.715 0.002 . 1 . . . . 264 GLN H . 19931 1 33 . 1 1 37 37 GLN C C 13 174.569 0.000 . 1 . . . . 264 GLN C . 19931 1 34 . 1 1 37 37 GLN CA C 13 56.370 0.063 . 1 . . . . 264 GLN CA . 19931 1 35 . 1 1 37 37 GLN CB C 13 27.430 0.122 . 1 . . . . 264 GLN CB . 19931 1 36 . 1 1 37 37 GLN N N 15 127.239 0.075 . 1 . . . . 264 GLN N . 19931 1 37 . 1 1 38 38 GLY H H 1 5.872 0.003 . 1 . . . . 265 GLY H . 19931 1 38 . 1 1 38 38 GLY C C 13 172.793 0.000 . 1 . . . . 265 GLY C . 19931 1 39 . 1 1 38 38 GLY CA C 13 45.668 0.078 . 1 . . . . 265 GLY CA . 19931 1 40 . 1 1 38 38 GLY N N 15 101.645 0.019 . 1 . . . . 265 GLY N . 19931 1 41 . 1 1 39 39 ASN H H 1 7.593 0.004 . 1 . . . . 266 ASN H . 19931 1 42 . 1 1 39 39 ASN C C 13 171.491 0.000 . 1 . . . . 266 ASN C . 19931 1 43 . 1 1 39 39 ASN CA C 13 52.186 0.071 . 1 . . . . 266 ASN CA . 19931 1 44 . 1 1 39 39 ASN CB C 13 43.824 0.024 . 1 . . . . 266 ASN CB . 19931 1 45 . 1 1 39 39 ASN N N 15 117.870 0.017 . 1 . . . . 266 ASN N . 19931 1 46 . 1 1 40 40 CYS H H 1 9.353 0.004 . 1 . . . . 267 CYS H . 19931 1 47 . 1 1 40 40 CYS C C 13 174.041 0.000 . 1 . . . . 267 CYS C . 19931 1 48 . 1 1 40 40 CYS CA C 13 53.325 0.015 . 1 . . . . 267 CYS CA . 19931 1 49 . 1 1 40 40 CYS CB C 13 43.276 0.111 . 1 . . . . 267 CYS CB . 19931 1 50 . 1 1 40 40 CYS N N 15 116.726 0.026 . 1 . . . . 267 CYS N . 19931 1 51 . 1 1 41 41 TYR H H 1 9.884 0.008 . 1 . . . . 268 TYR H . 19931 1 52 . 1 1 41 41 TYR C C 13 174.376 0.000 . 1 . . . . 268 TYR C . 19931 1 53 . 1 1 41 41 TYR CA C 13 56.998 0.059 . 1 . . . . 268 TYR CA . 19931 1 54 . 1 1 41 41 TYR CB C 13 41.796 0.131 . 1 . . . . 268 TYR CB . 19931 1 55 . 1 1 41 41 TYR N N 15 121.050 0.055 . 1 . . . . 268 TYR N . 19931 1 56 . 1 1 42 42 PHE H H 1 8.521 0.010 . 1 . . . . 269 PHE H . 19931 1 57 . 1 1 42 42 PHE C C 13 172.697 0.000 . 1 . . . . 269 PHE C . 19931 1 58 . 1 1 42 42 PHE CA C 13 55.290 0.011 . 1 . . . . 269 PHE CA . 19931 1 59 . 1 1 42 42 PHE CB C 13 39.950 0.000 . 1 . . . . 269 PHE CB . 19931 1 60 . 1 1 42 42 PHE N N 15 124.947 0.066 . 1 . . . . 269 PHE N . 19931 1 61 . 1 1 43 43 MET H H 1 7.748 0.005 . 1 . . . . 270 MET H . 19931 1 62 . 1 1 43 43 MET C C 13 174.073 0.000 . 1 . . . . 270 MET C . 19931 1 63 . 1 1 43 43 MET CA C 13 53.576 0.129 . 1 . . . . 270 MET CA . 19931 1 64 . 1 1 43 43 MET CB C 13 32.627 0.015 . 1 . . . . 270 MET CB . 19931 1 65 . 1 1 43 43 MET N N 15 127.966 0.019 . 1 . . . . 270 MET N . 19931 1 66 . 1 1 44 44 SER H H 1 7.785 0.016 . 1 . . . . 271 SER H . 19931 1 67 . 1 1 44 44 SER CA C 13 58.935 0.000 . 1 . . . . 271 SER CA . 19931 1 68 . 1 1 44 44 SER CB C 13 62.052 0.000 . 1 . . . . 271 SER CB . 19931 1 69 . 1 1 44 44 SER N N 15 120.509 0.039 . 1 . . . . 271 SER N . 19931 1 70 . 1 1 45 45 ASN C C 13 174.586 0.000 . 1 . . . . 272 ASN C . 19931 1 71 . 1 1 45 45 ASN CA C 13 52.289 0.007 . 1 . . . . 272 ASN CA . 19931 1 72 . 1 1 45 45 ASN CB C 13 39.707 0.000 . 1 . . . . 272 ASN CB . 19931 1 73 . 1 1 46 46 SER H H 1 7.277 0.011 . 1 . . . . 273 SER H . 19931 1 74 . 1 1 46 46 SER C C 13 170.959 0.000 . 1 . . . . 273 SER C . 19931 1 75 . 1 1 46 46 SER CA C 13 56.586 0.183 . 1 . . . . 273 SER CA . 19931 1 76 . 1 1 46 46 SER CB C 13 64.963 0.055 . 1 . . . . 273 SER CB . 19931 1 77 . 1 1 46 46 SER N N 15 113.848 0.107 . 1 . . . . 273 SER N . 19931 1 78 . 1 1 47 47 GLN H H 1 8.231 0.006 . 1 . . . . 274 GLN H . 19931 1 79 . 1 1 47 47 GLN C C 13 176.044 0.000 . 1 . . . . 274 GLN C . 19931 1 80 . 1 1 47 47 GLN CA C 13 54.908 0.062 . 1 . . . . 274 GLN CA . 19931 1 81 . 1 1 47 47 GLN CB C 13 31.879 0.042 . 1 . . . . 274 GLN CB . 19931 1 82 . 1 1 47 47 GLN N N 15 116.355 0.061 . 1 . . . . 274 GLN N . 19931 1 83 . 1 1 48 48 ARG H H 1 9.672 0.005 . 1 . . . . 275 ARG H . 19931 1 84 . 1 1 48 48 ARG C C 13 176.812 0.000 . 1 . . . . 275 ARG C . 19931 1 85 . 1 1 48 48 ARG CA C 13 55.208 0.036 . 1 . . . . 275 ARG CA . 19931 1 86 . 1 1 48 48 ARG CB C 13 36.925 0.110 . 1 . . . . 275 ARG CB . 19931 1 87 . 1 1 48 48 ARG N N 15 123.025 0.031 . 1 . . . . 275 ARG N . 19931 1 88 . 1 1 49 49 ASN H H 1 9.525 0.005 . 1 . . . . 276 ASN H . 19931 1 89 . 1 1 49 49 ASN C C 13 175.821 0.000 . 1 . . . . 276 ASN C . 19931 1 90 . 1 1 49 49 ASN CA C 13 52.705 0.033 . 1 . . . . 276 ASN CA . 19931 1 91 . 1 1 49 49 ASN CB C 13 37.305 0.083 . 1 . . . . 276 ASN CB . 19931 1 92 . 1 1 49 49 ASN N N 15 120.275 0.018 . 1 . . . . 276 ASN N . 19931 1 93 . 1 1 50 50 TRP H H 1 8.029 0.004 . 1 . . . . 277 TRP H . 19931 1 94 . 1 1 50 50 TRP C C 13 177.149 0.000 . 1 . . . . 277 TRP C . 19931 1 95 . 1 1 50 50 TRP CA C 13 64.147 0.050 . 1 . . . . 277 TRP CA . 19931 1 96 . 1 1 50 50 TRP CB C 13 30.830 0.000 . 1 . . . . 277 TRP CB . 19931 1 97 . 1 1 50 50 TRP N N 15 121.464 0.029 . 1 . . . . 277 TRP N . 19931 1 98 . 1 1 51 51 HIS H H 1 7.403 0.009 . 1 . . . . 278 HIS H . 19931 1 99 . 1 1 51 51 HIS C C 13 178.999 0.000 . 1 . . . . 278 HIS C . 19931 1 100 . 1 1 51 51 HIS CA C 13 60.290 0.048 . 1 . . . . 278 HIS CA . 19931 1 101 . 1 1 51 51 HIS CB C 13 29.959 0.105 . 1 . . . . 278 HIS CB . 19931 1 102 . 1 1 51 51 HIS N N 15 114.639 0.018 . 1 . . . . 278 HIS N . 19931 1 103 . 1 1 52 52 ASP H H 1 8.958 0.005 . 1 . . . . 279 ASP H . 19931 1 104 . 1 1 52 52 ASP C C 13 179.289 0.000 . 1 . . . . 279 ASP C . 19931 1 105 . 1 1 52 52 ASP CA C 13 56.057 0.037 . 1 . . . . 279 ASP CA . 19931 1 106 . 1 1 52 52 ASP CB C 13 39.294 0.025 . 1 . . . . 279 ASP CB . 19931 1 107 . 1 1 52 52 ASP N N 15 118.974 0.024 . 1 . . . . 279 ASP N . 19931 1 108 . 1 1 53 53 SER H H 1 8.053 0.008 . 1 . . . . 280 SER H . 19931 1 109 . 1 1 53 53 SER C C 13 174.705 0.000 . 1 . . . . 280 SER C . 19931 1 110 . 1 1 53 53 SER CA C 13 63.014 0.140 . 1 . . . . 280 SER CA . 19931 1 111 . 1 1 53 53 SER CB C 13 61.998 0.158 . 1 . . . . 280 SER CB . 19931 1 112 . 1 1 53 53 SER N N 15 123.928 0.066 . 1 . . . . 280 SER N . 19931 1 113 . 1 1 54 54 ILE H H 1 7.048 0.009 . 1 . . . . 281 ILE H . 19931 1 114 . 1 1 54 54 ILE CA C 13 65.134 0.012 . 1 . . . . 281 ILE CA . 19931 1 115 . 1 1 54 54 ILE CB C 13 36.999 0.026 . 1 . . . . 281 ILE CB . 19931 1 116 . 1 1 54 54 ILE N N 15 121.963 0.028 . 1 . . . . 281 ILE N . 19931 1 117 . 1 1 55 55 THR H H 1 7.309 0.004 . 1 . . . . 282 THR H . 19931 1 118 . 1 1 55 55 THR C C 13 175.321 0.000 . 1 . . . . 282 THR C . 19931 1 119 . 1 1 55 55 THR CA C 13 66.194 0.052 . 1 . . . . 282 THR CA . 19931 1 120 . 1 1 55 55 THR CB C 13 68.227 0.099 . 1 . . . . 282 THR CB . 19931 1 121 . 1 1 55 55 THR N N 15 116.044 0.035 . 1 . . . . 282 THR N . 19931 1 122 . 1 1 56 56 ALA H H 1 7.766 0.004 . 1 . . . . 283 ALA H . 19931 1 123 . 1 1 56 56 ALA C C 13 181.420 0.000 . 1 . . . . 283 ALA C . 19931 1 124 . 1 1 56 56 ALA CA C 13 54.965 0.011 . 1 . . . . 283 ALA CA . 19931 1 125 . 1 1 56 56 ALA CB C 13 17.742 0.058 . 1 . . . . 283 ALA CB . 19931 1 126 . 1 1 56 56 ALA N N 15 123.585 0.029 . 1 . . . . 283 ALA N . 19931 1 127 . 1 1 57 57 CYS H H 1 7.747 0.006 . 1 . . . . 284 CYS H . 19931 1 128 . 1 1 57 57 CYS C C 13 177.214 0.000 . 1 . . . . 284 CYS C . 19931 1 129 . 1 1 57 57 CYS CA C 13 54.996 0.063 . 1 . . . . 284 CYS CA . 19931 1 130 . 1 1 57 57 CYS CB C 13 35.872 0.049 . 1 . . . . 284 CYS CB . 19931 1 131 . 1 1 57 57 CYS N N 15 113.162 0.077 . 1 . . . . 284 CYS N . 19931 1 132 . 1 1 58 58 LYS H H 1 8.270 0.010 . 1 . . . . 285 LYS H . 19931 1 133 . 1 1 58 58 LYS CA C 13 60.193 0.029 . 1 . . . . 285 LYS CA . 19931 1 134 . 1 1 58 58 LYS CB C 13 32.428 0.377 . 1 . . . . 285 LYS CB . 19931 1 135 . 1 1 58 58 LYS N N 15 124.242 0.076 . 1 . . . . 285 LYS N . 19931 1 136 . 1 1 59 59 GLU H H 1 8.192 0.007 . 1 . . . . 286 GLU H . 19931 1 137 . 1 1 59 59 GLU C C 13 177.955 0.000 . 1 . . . . 286 GLU C . 19931 1 138 . 1 1 59 59 GLU CA C 13 59.055 0.060 . 1 . . . . 286 GLU CA . 19931 1 139 . 1 1 59 59 GLU CB C 13 29.962 0.055 . 1 . . . . 286 GLU CB . 19931 1 140 . 1 1 59 59 GLU N N 15 118.925 0.090 . 1 . . . . 286 GLU N . 19931 1 141 . 1 1 60 60 VAL H H 1 7.162 0.004 . 1 . . . . 287 VAL H . 19931 1 142 . 1 1 60 60 VAL C C 13 175.625 0.000 . 1 . . . . 287 VAL C . 19931 1 143 . 1 1 60 60 VAL CA C 13 59.677 0.074 . 1 . . . . 287 VAL CA . 19931 1 144 . 1 1 60 60 VAL CB C 13 31.138 0.638 . 1 . . . . 287 VAL CB . 19931 1 145 . 1 1 60 60 VAL N N 15 108.867 0.018 . 1 . . . . 287 VAL N . 19931 1 146 . 1 1 61 61 GLY H H 1 7.818 0.004 . 1 . . . . 288 GLY H . 19931 1 147 . 1 1 61 61 GLY C C 13 173.996 0.000 . 1 . . . . 288 GLY C . 19931 1 148 . 1 1 61 61 GLY CA C 13 46.838 0.019 . 1 . . . . 288 GLY CA . 19931 1 149 . 1 1 61 61 GLY N N 15 108.974 0.021 . 1 . . . . 288 GLY N . 19931 1 150 . 1 1 62 62 ALA H H 1 8.265 0.003 . 1 . . . . 289 ALA H . 19931 1 151 . 1 1 62 62 ALA C C 13 174.157 0.000 . 1 . . . . 289 ALA C . 19931 1 152 . 1 1 62 62 ALA CA C 13 49.824 0.019 . 1 . . . . 289 ALA CA . 19931 1 153 . 1 1 62 62 ALA CB C 13 24.731 0.078 . 1 . . . . 289 ALA CB . 19931 1 154 . 1 1 62 62 ALA N N 15 121.941 0.016 . 1 . . . . 289 ALA N . 19931 1 155 . 1 1 63 63 GLN H H 1 8.034 0.006 . 1 . . . . 290 GLN H . 19931 1 156 . 1 1 63 63 GLN C C 13 175.565 0.000 . 1 . . . . 290 GLN C . 19931 1 157 . 1 1 63 63 GLN CA C 13 53.794 0.026 . 1 . . . . 290 GLN CA . 19931 1 158 . 1 1 63 63 GLN CB C 13 33.473 0.298 . 1 . . . . 290 GLN CB . 19931 1 159 . 1 1 63 63 GLN N N 15 117.261 0.050 . 1 . . . . 290 GLN N . 19931 1 160 . 1 1 64 64 LEU H H 1 8.866 0.003 . 1 . . . . 291 LEU H . 19931 1 161 . 1 1 64 64 LEU C C 13 178.923 0.000 . 1 . . . . 291 LEU C . 19931 1 162 . 1 1 64 64 LEU CA C 13 57.508 0.043 . 1 . . . . 291 LEU CA . 19931 1 163 . 1 1 64 64 LEU CB C 13 43.012 0.085 . 1 . . . . 291 LEU CB . 19931 1 164 . 1 1 64 64 LEU N N 15 131.924 0.045 . 1 . . . . 291 LEU N . 19931 1 165 . 1 1 65 65 VAL H H 1 7.844 0.008 . 1 . . . . 292 VAL H . 19931 1 166 . 1 1 65 65 VAL C C 13 172.591 0.000 . 1 . . . . 292 VAL C . 19931 1 167 . 1 1 65 65 VAL CA C 13 65.036 0.009 . 1 . . . . 292 VAL CA . 19931 1 168 . 1 1 65 65 VAL CB C 13 33.462 0.026 . 1 . . . . 292 VAL CB . 19931 1 169 . 1 1 65 65 VAL N N 15 122.647 0.063 . 1 . . . . 292 VAL N . 19931 1 170 . 1 1 66 66 VAL H H 1 6.956 0.004 . 1 . . . . 293 VAL H . 19931 1 171 . 1 1 66 66 VAL CA C 13 60.111 0.000 . 1 . . . . 293 VAL CA . 19931 1 172 . 1 1 66 66 VAL CB C 13 33.276 0.000 . 1 . . . . 293 VAL CB . 19931 1 173 . 1 1 66 66 VAL N N 15 126.957 0.016 . 1 . . . . 293 VAL N . 19931 1 174 . 1 1 69 69 SER C C 13 176.472 0.000 . 1 . . . . 296 SER C . 19931 1 175 . 1 1 69 69 SER CA C 13 57.575 0.052 . 1 . . . . 296 SER CA . 19931 1 176 . 1 1 69 69 SER CB C 13 64.200 0.024 . 1 . . . . 296 SER CB . 19931 1 177 . 1 1 70 70 ALA H H 1 7.955 0.019 . 1 . . . . 297 ALA H . 19931 1 178 . 1 1 70 70 ALA C C 13 179.598 0.000 . 1 . . . . 297 ALA C . 19931 1 179 . 1 1 70 70 ALA CA C 13 55.035 0.135 . 1 . . . . 297 ALA CA . 19931 1 180 . 1 1 70 70 ALA CB C 13 18.585 0.026 . 1 . . . . 297 ALA CB . 19931 1 181 . 1 1 70 70 ALA N N 15 123.191 0.143 . 1 . . . . 297 ALA N . 19931 1 182 . 1 1 71 71 GLU H H 1 8.963 0.004 . 1 . . . . 298 GLU H . 19931 1 183 . 1 1 71 71 GLU C C 13 179.242 0.000 . 1 . . . . 298 GLU C . 19931 1 184 . 1 1 71 71 GLU CA C 13 60.361 0.034 . 1 . . . . 298 GLU CA . 19931 1 185 . 1 1 71 71 GLU CB C 13 29.338 0.282 . 1 . . . . 298 GLU CB . 19931 1 186 . 1 1 71 71 GLU N N 15 117.632 0.016 . 1 . . . . 298 GLU N . 19931 1 187 . 1 1 72 72 GLU H H 1 7.964 0.009 . 1 . . . . 299 GLU H . 19931 1 188 . 1 1 72 72 GLU C C 13 177.173 0.000 . 1 . . . . 299 GLU C . 19931 1 189 . 1 1 72 72 GLU CA C 13 59.536 0.084 . 1 . . . . 299 GLU CA . 19931 1 190 . 1 1 72 72 GLU CB C 13 29.654 0.027 . 1 . . . . 299 GLU CB . 19931 1 191 . 1 1 72 72 GLU N N 15 122.517 0.131 . 1 . . . . 299 GLU N . 19931 1 192 . 1 1 73 73 GLN H H 1 7.780 0.005 . 1 . . . . 300 GLN H . 19931 1 193 . 1 1 73 73 GLN C C 13 176.474 0.000 . 1 . . . . 300 GLN C . 19931 1 194 . 1 1 73 73 GLN CA C 13 58.328 0.041 . 1 . . . . 300 GLN CA . 19931 1 195 . 1 1 73 73 GLN CB C 13 25.956 0.059 . 1 . . . . 300 GLN CB . 19931 1 196 . 1 1 73 73 GLN N N 15 121.514 0.231 . 1 . . . . 300 GLN N . 19931 1 197 . 1 1 74 74 ASN H H 1 8.160 0.006 . 1 . . . . 301 ASN H . 19931 1 198 . 1 1 74 74 ASN C C 13 177.104 0.000 . 1 . . . . 301 ASN C . 19931 1 199 . 1 1 74 74 ASN CA C 13 56.413 0.022 . 1 . . . . 301 ASN CA . 19931 1 200 . 1 1 74 74 ASN CB C 13 38.236 0.006 . 1 . . . . 301 ASN CB . 19931 1 201 . 1 1 74 74 ASN N N 15 116.961 0.045 . 1 . . . . 301 ASN N . 19931 1 202 . 1 1 75 75 PHE H H 1 7.505 0.003 . 1 . . . . 302 PHE H . 19931 1 203 . 1 1 75 75 PHE C C 13 176.918 0.000 . 1 . . . . 302 PHE C . 19931 1 204 . 1 1 75 75 PHE CA C 13 60.244 0.031 . 1 . . . . 302 PHE CA . 19931 1 205 . 1 1 75 75 PHE CB C 13 39.123 0.000 . 1 . . . . 302 PHE CB . 19931 1 206 . 1 1 75 75 PHE N N 15 119.718 0.019 . 1 . . . . 302 PHE N . 19931 1 207 . 1 1 76 76 LEU H H 1 8.005 0.007 . 1 . . . . 303 LEU H . 19931 1 208 . 1 1 76 76 LEU C C 13 178.918 0.000 . 1 . . . . 303 LEU C . 19931 1 209 . 1 1 76 76 LEU CA C 13 56.848 0.060 . 1 . . . . 303 LEU CA . 19931 1 210 . 1 1 76 76 LEU CB C 13 42.646 0.046 . 1 . . . . 303 LEU CB . 19931 1 211 . 1 1 76 76 LEU N N 15 119.776 0.039 . 1 . . . . 303 LEU N . 19931 1 212 . 1 1 77 77 GLN H H 1 8.857 0.004 . 1 . . . . 304 GLN H . 19931 1 213 . 1 1 77 77 GLN C C 13 178.975 0.000 . 1 . . . . 304 GLN C . 19931 1 214 . 1 1 77 77 GLN CA C 13 58.709 0.014 . 1 . . . . 304 GLN CA . 19931 1 215 . 1 1 77 77 GLN CB C 13 29.194 0.072 . 1 . . . . 304 GLN CB . 19931 1 216 . 1 1 77 77 GLN N N 15 121.955 0.045 . 1 . . . . 304 GLN N . 19931 1 217 . 1 1 78 78 LEU H H 1 7.329 0.017 . 1 . . . . 305 LEU H . 19931 1 218 . 1 1 78 78 LEU C C 13 178.962 0.000 . 1 . . . . 305 LEU C . 19931 1 219 . 1 1 78 78 LEU CA C 13 57.293 0.009 . 1 . . . . 305 LEU CA . 19931 1 220 . 1 1 78 78 LEU CB C 13 41.548 0.015 . 1 . . . . 305 LEU CB . 19931 1 221 . 1 1 78 78 LEU N N 15 118.118 0.051 . 1 . . . . 305 LEU N . 19931 1 222 . 1 1 79 79 GLN H H 1 7.219 0.006 . 1 . . . . 306 GLN H . 19931 1 223 . 1 1 79 79 GLN C C 13 178.811 0.000 . 1 . . . . 306 GLN C . 19931 1 224 . 1 1 79 79 GLN CA C 13 57.791 0.073 . 1 . . . . 306 GLN CA . 19931 1 225 . 1 1 79 79 GLN CB C 13 27.058 0.078 . 1 . . . . 306 GLN CB . 19931 1 226 . 1 1 79 79 GLN N N 15 115.893 0.013 . 1 . . . . 306 GLN N . 19931 1 227 . 1 1 80 80 SER H H 1 7.399 0.008 . 1 . . . . 307 SER H . 19931 1 228 . 1 1 80 80 SER C C 13 176.012 0.000 . 1 . . . . 307 SER C . 19931 1 229 . 1 1 80 80 SER CA C 13 61.524 0.000 . 1 . . . . 307 SER CA . 19931 1 230 . 1 1 80 80 SER CB C 13 63.018 0.000 . 1 . . . . 307 SER CB . 19931 1 231 . 1 1 80 80 SER N N 15 113.796 0.027 . 1 . . . . 307 SER N . 19931 1 232 . 1 1 81 81 SER H H 1 8.497 0.005 . 1 . . . . 308 SER H . 19931 1 233 . 1 1 81 81 SER C C 13 178.234 0.000 . 1 . . . . 308 SER C . 19931 1 234 . 1 1 81 81 SER CA C 13 61.006 0.075 . 1 . . . . 308 SER CA . 19931 1 235 . 1 1 81 81 SER CB C 13 62.979 0.151 . 1 . . . . 308 SER CB . 19931 1 236 . 1 1 81 81 SER N N 15 117.458 0.021 . 1 . . . . 308 SER N . 19931 1 237 . 1 1 82 82 ARG H H 1 8.157 0.007 . 1 . . . . 309 ARG H . 19931 1 238 . 1 1 82 82 ARG C C 13 177.312 0.000 . 1 . . . . 309 ARG C . 19931 1 239 . 1 1 82 82 ARG CA C 13 58.438 0.005 . 1 . . . . 309 ARG CA . 19931 1 240 . 1 1 82 82 ARG CB C 13 29.933 0.000 . 1 . . . . 309 ARG CB . 19931 1 241 . 1 1 82 82 ARG N N 15 121.223 0.014 . 1 . . . . 309 ARG N . 19931 1 242 . 1 1 83 83 SER H H 1 7.137 0.005 . 1 . . . . 310 SER H . 19931 1 243 . 1 1 83 83 SER C C 13 173.601 0.000 . 1 . . . . 310 SER C . 19931 1 244 . 1 1 83 83 SER CA C 13 58.111 0.021 . 1 . . . . 310 SER CA . 19931 1 245 . 1 1 83 83 SER CB C 13 63.887 0.129 . 1 . . . . 310 SER CB . 19931 1 246 . 1 1 83 83 SER N N 15 111.011 0.017 . 1 . . . . 310 SER N . 19931 1 247 . 1 1 84 84 ASN H H 1 7.795 0.007 . 1 . . . . 311 ASN H . 19931 1 248 . 1 1 84 84 ASN C C 13 173.687 0.000 . 1 . . . . 311 ASN C . 19931 1 249 . 1 1 84 84 ASN CA C 13 54.046 0.049 . 1 . . . . 311 ASN CA . 19931 1 250 . 1 1 84 84 ASN CB C 13 37.341 0.005 . 1 . . . . 311 ASN CB . 19931 1 251 . 1 1 84 84 ASN N N 15 118.351 0.062 . 1 . . . . 311 ASN N . 19931 1 252 . 1 1 85 85 ARG H H 1 7.500 0.003 . 1 . . . . 312 ARG H . 19931 1 253 . 1 1 85 85 ARG C C 13 176.481 0.000 . 1 . . . . 312 ARG C . 19931 1 254 . 1 1 85 85 ARG CA C 13 55.425 0.013 . 1 . . . . 312 ARG CA . 19931 1 255 . 1 1 85 85 ARG CB C 13 32.237 0.145 . 1 . . . . 312 ARG CB . 19931 1 256 . 1 1 85 85 ARG N N 15 116.498 0.025 . 1 . . . . 312 ARG N . 19931 1 257 . 1 1 86 86 PHE H H 1 8.411 0.006 . 1 . . . . 313 PHE H . 19931 1 258 . 1 1 86 86 PHE C C 13 176.808 0.000 . 1 . . . . 313 PHE C . 19931 1 259 . 1 1 86 86 PHE CA C 13 57.240 0.018 . 1 . . . . 313 PHE CA . 19931 1 260 . 1 1 86 86 PHE CB C 13 37.153 0.145 . 1 . . . . 313 PHE CB . 19931 1 261 . 1 1 86 86 PHE N N 15 127.404 0.031 . 1 . . . . 313 PHE N . 19931 1 262 . 1 1 87 87 THR H H 1 7.769 0.006 . 1 . . . . 314 THR H . 19931 1 263 . 1 1 87 87 THR C C 13 173.473 0.000 . 1 . . . . 314 THR C . 19931 1 264 . 1 1 87 87 THR CA C 13 61.264 0.040 . 1 . . . . 314 THR CA . 19931 1 265 . 1 1 87 87 THR CB C 13 73.061 0.111 . 1 . . . . 314 THR CB . 19931 1 266 . 1 1 87 87 THR N N 15 120.016 0.036 . 1 . . . . 314 THR N . 19931 1 267 . 1 1 88 88 TRP H H 1 9.979 0.008 . 1 . . . . 315 TRP H . 19931 1 268 . 1 1 88 88 TRP C C 13 175.117 0.000 . 1 . . . . 315 TRP C . 19931 1 269 . 1 1 88 88 TRP CA C 13 57.883 0.024 . 1 . . . . 315 TRP CA . 19931 1 270 . 1 1 88 88 TRP CB C 13 34.075 0.225 . 1 . . . . 315 TRP CB . 19931 1 271 . 1 1 88 88 TRP N N 15 127.030 0.056 . 1 . . . . 315 TRP N . 19931 1 272 . 1 1 89 89 MET H H 1 8.450 0.005 . 1 . . . . 316 MET H . 19931 1 273 . 1 1 89 89 MET C C 13 176.576 0.000 . 1 . . . . 316 MET C . 19931 1 274 . 1 1 89 89 MET CA C 13 53.052 0.008 . 1 . . . . 316 MET CA . 19931 1 275 . 1 1 89 89 MET CB C 13 38.028 0.115 . 1 . . . . 316 MET CB . 19931 1 276 . 1 1 89 89 MET N N 15 113.175 0.056 . 1 . . . . 316 MET N . 19931 1 277 . 1 1 90 90 GLY H H 1 9.689 0.006 . 1 . . . . 317 GLY H . 19931 1 278 . 1 1 90 90 GLY C C 13 172.899 0.000 . 1 . . . . 317 GLY C . 19931 1 279 . 1 1 90 90 GLY CA C 13 48.696 0.075 . 1 . . . . 317 GLY CA . 19931 1 280 . 1 1 90 90 GLY N N 15 111.203 0.042 . 1 . . . . 317 GLY N . 19931 1 281 . 1 1 91 91 LEU H H 1 8.266 0.006 . 1 . . . . 318 LEU H . 19931 1 282 . 1 1 91 91 LEU C C 13 173.709 0.000 . 1 . . . . 318 LEU C . 19931 1 283 . 1 1 91 91 LEU CA C 13 54.839 0.035 . 1 . . . . 318 LEU CA . 19931 1 284 . 1 1 91 91 LEU CB C 13 46.502 0.018 . 1 . . . . 318 LEU CB . 19931 1 285 . 1 1 91 91 LEU N N 15 128.166 0.013 . 1 . . . . 318 LEU N . 19931 1 286 . 1 1 92 92 SER H H 1 8.462 0.006 . 1 . . . . 319 SER H . 19931 1 287 . 1 1 92 92 SER C C 13 173.032 0.000 . 1 . . . . 319 SER C . 19931 1 288 . 1 1 92 92 SER CA C 13 58.609 0.086 . 1 . . . . 319 SER CA . 19931 1 289 . 1 1 92 92 SER CB C 13 67.956 0.052 . 1 . . . . 319 SER CB . 19931 1 290 . 1 1 92 92 SER N N 15 120.132 0.084 . 1 . . . . 319 SER N . 19931 1 291 . 1 1 93 93 ASP H H 1 7.851 0.006 . 1 . . . . 320 ASP H . 19931 1 292 . 1 1 93 93 ASP CA C 13 51.580 0.035 . 1 . . . . 320 ASP CA . 19931 1 293 . 1 1 93 93 ASP CB C 13 37.566 0.110 . 1 . . . . 320 ASP CB . 19931 1 294 . 1 1 93 93 ASP N N 15 123.648 0.060 . 1 . . . . 320 ASP N . 19931 1 295 . 1 1 94 94 LEU H H 1 6.706 0.010 . 1 . . . . 321 LEU H . 19931 1 296 . 1 1 94 94 LEU C C 13 178.552 0.000 . 1 . . . . 321 LEU C . 19931 1 297 . 1 1 94 94 LEU CA C 13 57.202 0.035 . 1 . . . . 321 LEU CA . 19931 1 298 . 1 1 94 94 LEU CB C 13 44.422 0.103 . 1 . . . . 321 LEU CB . 19931 1 299 . 1 1 94 94 LEU N N 15 119.547 0.077 . 1 . . . . 321 LEU N . 19931 1 300 . 1 1 95 95 ASN H H 1 7.886 0.006 . 1 . . . . 322 ASN H . 19931 1 301 . 1 1 95 95 ASN C C 13 175.315 0.000 . 1 . . . . 322 ASN C . 19931 1 302 . 1 1 95 95 ASN CA C 13 55.958 0.036 . 1 . . . . 322 ASN CA . 19931 1 303 . 1 1 95 95 ASN CB C 13 38.278 0.033 . 1 . . . . 322 ASN CB . 19931 1 304 . 1 1 95 95 ASN N N 15 115.386 0.024 . 1 . . . . 322 ASN N . 19931 1 305 . 1 1 96 96 GLN H H 1 7.651 0.003 . 1 . . . . 323 GLN H . 19931 1 306 . 1 1 96 96 GLN C C 13 172.238 0.000 . 1 . . . . 323 GLN C . 19931 1 307 . 1 1 96 96 GLN CA C 13 55.393 0.187 . 1 . . . . 323 GLN CA . 19931 1 308 . 1 1 96 96 GLN CB C 13 30.405 0.000 . 1 . . . . 323 GLN CB . 19931 1 309 . 1 1 96 96 GLN N N 15 120.474 0.014 . 1 . . . . 323 GLN N . 19931 1 310 . 1 1 97 97 GLU H H 1 8.004 0.006 . 1 . . . . 324 GLU H . 19931 1 311 . 1 1 97 97 GLU CA C 13 56.846 0.000 . 1 . . . . 324 GLU CA . 19931 1 312 . 1 1 97 97 GLU N N 15 128.191 0.045 . 1 . . . . 324 GLU N . 19931 1 313 . 1 1 98 98 GLY C C 13 174.245 0.000 . 1 . . . . 325 GLY C . 19931 1 314 . 1 1 98 98 GLY CA C 13 45.048 0.010 . 1 . . . . 325 GLY CA . 19931 1 315 . 1 1 99 99 THR H H 1 8.514 0.009 . 1 . . . . 326 THR H . 19931 1 316 . 1 1 99 99 THR C C 13 172.259 0.000 . 1 . . . . 326 THR C . 19931 1 317 . 1 1 99 99 THR CA C 13 61.585 0.072 . 1 . . . . 326 THR CA . 19931 1 318 . 1 1 99 99 THR CB C 13 68.897 0.401 . 1 . . . . 326 THR CB . 19931 1 319 . 1 1 99 99 THR N N 15 121.171 0.134 . 1 . . . . 326 THR N . 19931 1 320 . 1 1 100 100 TRP H H 1 8.691 0.005 . 1 . . . . 327 TRP H . 19931 1 321 . 1 1 100 100 TRP C C 13 175.691 0.000 . 1 . . . . 327 TRP C . 19931 1 322 . 1 1 100 100 TRP CA C 13 57.668 0.047 . 1 . . . . 327 TRP CA . 19931 1 323 . 1 1 100 100 TRP CB C 13 29.299 0.040 . 1 . . . . 327 TRP CB . 19931 1 324 . 1 1 100 100 TRP N N 15 128.749 0.028 . 1 . . . . 327 TRP N . 19931 1 325 . 1 1 101 101 GLN H H 1 9.039 0.006 . 1 . . . . 328 GLN H . 19931 1 326 . 1 1 101 101 GLN C C 13 175.772 0.000 . 1 . . . . 328 GLN C . 19931 1 327 . 1 1 101 101 GLN CA C 13 54.465 0.020 . 1 . . . . 328 GLN CA . 19931 1 328 . 1 1 101 101 GLN CB C 13 33.914 0.107 . 1 . . . . 328 GLN CB . 19931 1 329 . 1 1 101 101 GLN N N 15 123.076 0.090 . 1 . . . . 328 GLN N . 19931 1 330 . 1 1 102 102 TRP H H 1 9.426 0.006 . 1 . . . . 329 TRP H . 19931 1 331 . 1 1 102 102 TRP C C 13 181.202 0.000 . 1 . . . . 329 TRP C . 19931 1 332 . 1 1 102 102 TRP CA C 13 56.770 0.043 . 1 . . . . 329 TRP CA . 19931 1 333 . 1 1 102 102 TRP CB C 13 31.866 0.042 . 1 . . . . 329 TRP CB . 19931 1 334 . 1 1 102 102 TRP N N 15 128.525 0.056 . 1 . . . . 329 TRP N . 19931 1 335 . 1 1 103 103 VAL H H 1 8.873 0.004 . 1 . . . . 330 VAL H . 19931 1 336 . 1 1 103 103 VAL C C 13 176.120 0.000 . 1 . . . . 330 VAL C . 19931 1 337 . 1 1 103 103 VAL CA C 13 64.361 0.050 . 1 . . . . 330 VAL CA . 19931 1 338 . 1 1 103 103 VAL CB C 13 31.967 0.068 . 1 . . . . 330 VAL CB . 19931 1 339 . 1 1 103 103 VAL N N 15 115.037 0.022 . 1 . . . . 330 VAL N . 19931 1 340 . 1 1 104 104 ASP H H 1 7.393 0.003 . 1 . . . . 331 ASP H . 19931 1 341 . 1 1 104 104 ASP C C 13 176.758 0.000 . 1 . . . . 331 ASP C . 19931 1 342 . 1 1 104 104 ASP CA C 13 53.379 0.032 . 1 . . . . 331 ASP CA . 19931 1 343 . 1 1 104 104 ASP CB C 13 40.332 0.015 . 1 . . . . 331 ASP CB . 19931 1 344 . 1 1 104 104 ASP N N 15 117.868 0.029 . 1 . . . . 331 ASP N . 19931 1 345 . 1 1 105 105 GLY H H 1 8.551 0.004 . 1 . . . . 332 GLY H . 19931 1 346 . 1 1 105 105 GLY C C 13 174.145 0.000 . 1 . . . . 332 GLY C . 19931 1 347 . 1 1 105 105 GLY CA C 13 44.957 0.022 . 1 . . . . 332 GLY CA . 19931 1 348 . 1 1 105 105 GLY N N 15 109.099 0.045 . 1 . . . . 332 GLY N . 19931 1 349 . 1 1 106 106 SER H H 1 8.277 0.004 . 1 . . . . 333 SER H . 19931 1 350 . 1 1 106 106 SER CA C 13 57.133 0.000 . 1 . . . . 333 SER CA . 19931 1 351 . 1 1 106 106 SER CB C 13 62.949 0.000 . 1 . . . . 333 SER CB . 19931 1 352 . 1 1 106 106 SER N N 15 119.364 0.019 . 1 . . . . 333 SER N . 19931 1 353 . 1 1 107 107 PRO C C 13 177.164 0.000 . 1 . . . . 334 PRO C . 19931 1 354 . 1 1 107 107 PRO CA C 13 62.669 0.014 . 1 . . . . 334 PRO CA . 19931 1 355 . 1 1 108 108 LEU H H 1 7.811 0.004 . 1 . . . . 335 LEU H . 19931 1 356 . 1 1 108 108 LEU C C 13 176.756 0.000 . 1 . . . . 335 LEU C . 19931 1 357 . 1 1 108 108 LEU CA C 13 55.002 0.009 . 1 . . . . 335 LEU CA . 19931 1 358 . 1 1 108 108 LEU CB C 13 42.571 0.051 . 1 . . . . 335 LEU CB . 19931 1 359 . 1 1 108 108 LEU N N 15 120.527 0.020 . 1 . . . . 335 LEU N . 19931 1 360 . 1 1 109 109 LEU H H 1 8.685 0.005 . 1 . . . . 336 LEU H . 19931 1 361 . 1 1 109 109 LEU CA C 13 53.893 0.000 . 1 . . . . 336 LEU CA . 19931 1 362 . 1 1 109 109 LEU CB C 13 41.544 0.000 . 1 . . . . 336 LEU CB . 19931 1 363 . 1 1 109 109 LEU N N 15 131.894 0.029 . 1 . . . . 336 LEU N . 19931 1 364 . 1 1 111 111 SER C C 13 175.213 0.000 . 1 . . . . 338 SER C . 19931 1 365 . 1 1 111 111 SER CA C 13 60.151 0.065 . 1 . . . . 338 SER CA . 19931 1 366 . 1 1 111 111 SER CB C 13 62.428 0.083 . 1 . . . . 338 SER CB . 19931 1 367 . 1 1 112 112 PHE H H 1 8.280 0.030 . 1 . . . . 339 PHE H . 19931 1 368 . 1 1 112 112 PHE C C 13 175.317 0.000 . 1 . . . . 339 PHE C . 19931 1 369 . 1 1 112 112 PHE CA C 13 57.747 0.042 . 1 . . . . 339 PHE CA . 19931 1 370 . 1 1 112 112 PHE CB C 13 39.093 0.041 . 1 . . . . 339 PHE CB . 19931 1 371 . 1 1 112 112 PHE N N 15 120.446 0.023 . 1 . . . . 339 PHE N . 19931 1 372 . 1 1 113 113 LYS H H 1 7.478 0.004 . 1 . . . . 340 LYS H . 19931 1 373 . 1 1 113 113 LYS C C 13 177.605 0.000 . 1 . . . . 340 LYS C . 19931 1 374 . 1 1 113 113 LYS CA C 13 59.201 0.022 . 1 . . . . 340 LYS CA . 19931 1 375 . 1 1 113 113 LYS CB C 13 31.917 0.014 . 1 . . . . 340 LYS CB . 19931 1 376 . 1 1 113 113 LYS N N 15 118.703 0.021 . 1 . . . . 340 LYS N . 19931 1 377 . 1 1 114 114 GLN H H 1 7.266 0.007 . 1 . . . . 341 GLN H . 19931 1 378 . 1 1 114 114 GLN C C 13 175.081 0.000 . 1 . . . . 341 GLN C . 19931 1 379 . 1 1 114 114 GLN CA C 13 56.265 0.050 . 1 . . . . 341 GLN CA . 19931 1 380 . 1 1 114 114 GLN CB C 13 28.410 0.059 . 1 . . . . 341 GLN CB . 19931 1 381 . 1 1 114 114 GLN N N 15 113.684 0.023 . 1 . . . . 341 GLN N . 19931 1 382 . 1 1 115 115 TYR H H 1 6.682 0.004 . 1 . . . . 342 TYR H . 19931 1 383 . 1 1 115 115 TYR C C 13 175.951 0.000 . 1 . . . . 342 TYR C . 19931 1 384 . 1 1 115 115 TYR CA C 13 58.109 0.047 . 1 . . . . 342 TYR CA . 19931 1 385 . 1 1 115 115 TYR CB C 13 34.773 0.256 . 1 . . . . 342 TYR CB . 19931 1 386 . 1 1 115 115 TYR N N 15 118.431 0.018 . 1 . . . . 342 TYR N . 19931 1 387 . 1 1 116 116 TRP H H 1 6.459 0.005 . 1 . . . . 343 TRP H . 19931 1 388 . 1 1 116 116 TRP C C 13 177.603 0.000 . 1 . . . . 343 TRP C . 19931 1 389 . 1 1 116 116 TRP CA C 13 57.857 0.068 . 1 . . . . 343 TRP CA . 19931 1 390 . 1 1 116 116 TRP CB C 13 30.319 0.048 . 1 . . . . 343 TRP CB . 19931 1 391 . 1 1 116 116 TRP N N 15 117.676 0.018 . 1 . . . . 343 TRP N . 19931 1 392 . 1 1 117 117 ASN H H 1 9.987 0.008 . 1 . . . . 344 ASN H . 19931 1 393 . 1 1 117 117 ASN C C 13 175.591 0.000 . 1 . . . . 344 ASN C . 19931 1 394 . 1 1 117 117 ASN CA C 13 53.085 0.147 . 1 . . . . 344 ASN CA . 19931 1 395 . 1 1 117 117 ASN CB C 13 39.117 0.189 . 1 . . . . 344 ASN CB . 19931 1 396 . 1 1 117 117 ASN N N 15 123.366 0.052 . 1 . . . . 344 ASN N . 19931 1 397 . 1 1 118 118 ARG H H 1 8.039 0.011 . 1 . . . . 345 ARG H . 19931 1 398 . 1 1 118 118 ARG CA C 13 57.346 0.117 . 1 . . . . 345 ARG CA . 19931 1 399 . 1 1 118 118 ARG CB C 13 29.555 0.154 . 1 . . . . 345 ARG CB . 19931 1 400 . 1 1 118 118 ARG N N 15 120.309 0.073 . 1 . . . . 345 ARG N . 19931 1 401 . 1 1 119 119 GLY H H 1 7.927 0.021 . 1 . . . . 346 GLY H . 19931 1 402 . 1 1 119 119 GLY CA C 13 45.318 0.074 . 1 . . . . 346 GLY CA . 19931 1 403 . 1 1 119 119 GLY N N 15 121.498 0.054 . 1 . . . . 346 GLY N . 19931 1 404 . 1 1 120 120 GLU H H 1 8.203 0.005 . 1 . . . . 347 GLU H . 19931 1 405 . 1 1 120 120 GLU CA C 13 52.382 0.000 . 1 . . . . 347 GLU CA . 19931 1 406 . 1 1 120 120 GLU N N 15 118.777 0.021 . 1 . . . . 347 GLU N . 19931 1 407 . 1 1 123 123 ASN C C 13 175.039 0.000 . 1 . . . . 350 ASN C . 19931 1 408 . 1 1 123 123 ASN CA C 13 53.246 0.017 . 1 . . . . 350 ASN CA . 19931 1 409 . 1 1 123 123 ASN CB C 13 39.039 0.000 . 1 . . . . 350 ASN CB . 19931 1 410 . 1 1 124 124 VAL H H 1 7.996 0.006 . 1 . . . . 351 VAL H . 19931 1 411 . 1 1 124 124 VAL C C 13 176.477 0.000 . 1 . . . . 351 VAL C . 19931 1 412 . 1 1 124 124 VAL CA C 13 62.582 0.035 . 1 . . . . 351 VAL CA . 19931 1 413 . 1 1 124 124 VAL CB C 13 32.565 0.049 . 1 . . . . 351 VAL CB . 19931 1 414 . 1 1 124 124 VAL N N 15 119.646 0.073 . 1 . . . . 351 VAL N . 19931 1 415 . 1 1 125 125 GLY H H 1 8.412 0.007 . 1 . . . . 352 GLY H . 19931 1 416 . 1 1 125 125 GLY C C 13 174.144 0.000 . 1 . . . . 352 GLY C . 19931 1 417 . 1 1 125 125 GLY CA C 13 45.269 0.029 . 1 . . . . 352 GLY CA . 19931 1 418 . 1 1 125 125 GLY N N 15 112.184 0.033 . 1 . . . . 352 GLY N . 19931 1 419 . 1 1 126 126 GLU H H 1 8.141 0.004 . 1 . . . . 353 GLU H . 19931 1 420 . 1 1 126 126 GLU CA C 13 56.696 0.000 . 1 . . . . 353 GLU CA . 19931 1 421 . 1 1 126 126 GLU CB C 13 30.353 0.000 . 1 . . . . 353 GLU CB . 19931 1 422 . 1 1 126 126 GLU N N 15 120.389 0.034 . 1 . . . . 353 GLU N . 19931 1 423 . 1 1 128 128 ASP C C 13 173.859 0.000 . 1 . . . . 355 ASP C . 19931 1 424 . 1 1 128 128 ASP CA C 13 51.528 0.135 . 1 . . . . 355 ASP CA . 19931 1 425 . 1 1 128 128 ASP CB C 13 41.234 0.000 . 1 . . . . 355 ASP CB . 19931 1 426 . 1 1 129 129 CYS H H 1 8.063 0.004 . 1 . . . . 356 CYS H . 19931 1 427 . 1 1 129 129 CYS C C 13 172.067 0.000 . 1 . . . . 356 CYS C . 19931 1 428 . 1 1 129 129 CYS CA C 13 58.963 0.034 . 1 . . . . 356 CYS CA . 19931 1 429 . 1 1 129 129 CYS CB C 13 49.118 0.045 . 1 . . . . 356 CYS CB . 19931 1 430 . 1 1 129 129 CYS N N 15 116.577 0.099 . 1 . . . . 356 CYS N . 19931 1 431 . 1 1 130 130 ALA H H 1 7.970 0.007 . 1 . . . . 357 ALA H . 19931 1 432 . 1 1 130 130 ALA C C 13 174.383 0.000 . 1 . . . . 357 ALA C . 19931 1 433 . 1 1 130 130 ALA CA C 13 51.521 0.054 . 1 . . . . 357 ALA CA . 19931 1 434 . 1 1 130 130 ALA CB C 13 21.690 0.034 . 1 . . . . 357 ALA CB . 19931 1 435 . 1 1 130 130 ALA N N 15 125.667 0.041 . 1 . . . . 357 ALA N . 19931 1 436 . 1 1 131 131 GLU H H 1 9.043 0.007 . 1 . . . . 358 GLU H . 19931 1 437 . 1 1 131 131 GLU C C 13 176.066 0.000 . 1 . . . . 358 GLU C . 19931 1 438 . 1 1 131 131 GLU CA C 13 52.579 0.037 . 1 . . . . 358 GLU CA . 19931 1 439 . 1 1 131 131 GLU CB C 13 33.336 0.193 . 1 . . . . 358 GLU CB . 19931 1 440 . 1 1 131 131 GLU N N 15 116.676 0.037 . 1 . . . . 358 GLU N . 19931 1 441 . 1 1 132 132 PHE H H 1 9.453 0.009 . 1 . . . . 359 PHE H . 19931 1 442 . 1 1 132 132 PHE C C 13 175.684 0.000 . 1 . . . . 359 PHE C . 19931 1 443 . 1 1 132 132 PHE CA C 13 58.391 0.035 . 1 . . . . 359 PHE CA . 19931 1 444 . 1 1 132 132 PHE CB C 13 39.895 0.095 . 1 . . . . 359 PHE CB . 19931 1 445 . 1 1 132 132 PHE N N 15 119.838 0.055 . 1 . . . . 359 PHE N . 19931 1 446 . 1 1 133 133 SER H H 1 8.894 0.009 . 1 . . . . 360 SER H . 19931 1 447 . 1 1 133 133 SER C C 13 174.475 0.000 . 1 . . . . 360 SER C . 19931 1 448 . 1 1 133 133 SER CA C 13 56.212 0.067 . 1 . . . . 360 SER CA . 19931 1 449 . 1 1 133 133 SER CB C 13 63.870 0.023 . 1 . . . . 360 SER CB . 19931 1 450 . 1 1 133 133 SER N N 15 116.686 0.046 . 1 . . . . 360 SER N . 19931 1 451 . 1 1 134 134 GLY H H 1 8.930 0.002 . 1 . . . . 361 GLY H . 19931 1 452 . 1 1 134 134 GLY CA C 13 47.175 0.065 . 1 . . . . 361 GLY CA . 19931 1 453 . 1 1 134 134 GLY N N 15 117.032 0.021 . 1 . . . . 361 GLY N . 19931 1 454 . 1 1 135 135 ASN C C 13 174.514 0.000 . 1 . . . . 362 ASN C . 19931 1 455 . 1 1 135 135 ASN CA C 13 53.224 0.069 . 1 . . . . 362 ASN CA . 19931 1 456 . 1 1 135 135 ASN CB C 13 39.624 0.058 . 1 . . . . 362 ASN CB . 19931 1 457 . 1 1 136 136 GLY H H 1 7.551 0.004 . 1 . . . . 363 GLY H . 19931 1 458 . 1 1 136 136 GLY C C 13 172.601 0.000 . 1 . . . . 363 GLY C . 19931 1 459 . 1 1 136 136 GLY CA C 13 46.803 0.043 . 1 . . . . 363 GLY CA . 19931 1 460 . 1 1 136 136 GLY N N 15 112.691 0.039 . 1 . . . . 363 GLY N . 19931 1 461 . 1 1 137 137 TRP H H 1 8.457 0.007 . 1 . . . . 364 TRP H . 19931 1 462 . 1 1 137 137 TRP C C 13 177.205 0.000 . 1 . . . . 364 TRP C . 19931 1 463 . 1 1 137 137 TRP CA C 13 52.684 0.018 . 1 . . . . 364 TRP CA . 19931 1 464 . 1 1 137 137 TRP CB C 13 32.812 0.128 . 1 . . . . 364 TRP CB . 19931 1 465 . 1 1 137 137 TRP N N 15 122.280 0.072 . 1 . . . . 364 TRP N . 19931 1 466 . 1 1 138 138 ASN H H 1 9.097 0.004 . 1 . . . . 365 ASN H . 19931 1 467 . 1 1 138 138 ASN C C 13 174.588 0.000 . 1 . . . . 365 ASN C . 19931 1 468 . 1 1 138 138 ASN CA C 13 51.841 0.069 . 1 . . . . 365 ASN CA . 19931 1 469 . 1 1 138 138 ASN CB C 13 42.229 0.085 . 1 . . . . 365 ASN CB . 19931 1 470 . 1 1 138 138 ASN N N 15 117.916 0.036 . 1 . . . . 365 ASN N . 19931 1 471 . 1 1 139 139 ASP H H 1 9.119 0.004 . 1 . . . . 366 ASP H . 19931 1 472 . 1 1 139 139 ASP C C 13 173.792 0.000 . 1 . . . . 366 ASP C . 19931 1 473 . 1 1 139 139 ASP CA C 13 52.093 0.031 . 1 . . . . 366 ASP CA . 19931 1 474 . 1 1 139 139 ASP CB C 13 41.904 0.107 . 1 . . . . 366 ASP CB . 19931 1 475 . 1 1 139 139 ASP N N 15 121.036 0.042 . 1 . . . . 366 ASP N . 19931 1 476 . 1 1 140 140 ASP H H 1 9.891 0.003 . 1 . . . . 367 ASP H . 19931 1 477 . 1 1 140 140 ASP C C 13 174.924 0.000 . 1 . . . . 367 ASP C . 19931 1 478 . 1 1 140 140 ASP CA C 13 51.371 0.055 . 1 . . . . 367 ASP CA . 19931 1 479 . 1 1 140 140 ASP CB C 13 45.858 0.061 . 1 . . . . 367 ASP CB . 19931 1 480 . 1 1 140 140 ASP N N 15 125.577 0.041 . 1 . . . . 367 ASP N . 19931 1 481 . 1 1 141 141 LYS H H 1 9.619 0.005 . 1 . . . . 368 LYS H . 19931 1 482 . 1 1 141 141 LYS C C 13 175.297 0.000 . 1 . . . . 368 LYS C . 19931 1 483 . 1 1 141 141 LYS CA C 13 58.181 0.120 . 1 . . . . 368 LYS CA . 19931 1 484 . 1 1 141 141 LYS CB C 13 32.342 0.349 . 1 . . . . 368 LYS CB . 19931 1 485 . 1 1 141 141 LYS N N 15 120.573 0.020 . 1 . . . . 368 LYS N . 19931 1 486 . 1 1 142 142 CYS H H 1 8.470 0.007 . 1 . . . . 369 CYS H . 19931 1 487 . 1 1 142 142 CYS C C 13 174.467 0.000 . 1 . . . . 369 CYS C . 19931 1 488 . 1 1 142 142 CYS CA C 13 58.215 0.087 . 1 . . . . 369 CYS CA . 19931 1 489 . 1 1 142 142 CYS CB C 13 46.324 0.033 . 1 . . . . 369 CYS CB . 19931 1 490 . 1 1 142 142 CYS N N 15 120.502 0.175 . 1 . . . . 369 CYS N . 19931 1 491 . 1 1 143 143 ASN H H 1 8.301 0.004 . 1 . . . . 370 ASN H . 19931 1 492 . 1 1 143 143 ASN C C 13 175.125 0.000 . 1 . . . . 370 ASN C . 19931 1 493 . 1 1 143 143 ASN CA C 13 54.041 0.018 . 1 . . . . 370 ASN CA . 19931 1 494 . 1 1 143 143 ASN CB C 13 37.909 0.110 . 1 . . . . 370 ASN CB . 19931 1 495 . 1 1 143 143 ASN N N 15 112.518 0.019 . 1 . . . . 370 ASN N . 19931 1 496 . 1 1 144 144 LEU H H 1 7.995 0.003 . 1 . . . . 371 LEU H . 19931 1 497 . 1 1 144 144 LEU C C 13 175.099 0.000 . 1 . . . . 371 LEU C . 19931 1 498 . 1 1 144 144 LEU CA C 13 54.978 0.019 . 1 . . . . 371 LEU CA . 19931 1 499 . 1 1 144 144 LEU CB C 13 42.962 0.000 . 1 . . . . 371 LEU CB . 19931 1 500 . 1 1 144 144 LEU N N 15 123.409 0.035 . 1 . . . . 371 LEU N . 19931 1 501 . 1 1 145 145 ALA H H 1 8.139 0.004 . 1 . . . . 372 ALA H . 19931 1 502 . 1 1 145 145 ALA C C 13 176.490 0.000 . 1 . . . . 372 ALA C . 19931 1 503 . 1 1 145 145 ALA CA C 13 51.205 0.032 . 1 . . . . 372 ALA CA . 19931 1 504 . 1 1 145 145 ALA CB C 13 18.222 0.034 . 1 . . . . 372 ALA CB . 19931 1 505 . 1 1 145 145 ALA N N 15 122.014 0.041 . 1 . . . . 372 ALA N . 19931 1 506 . 1 1 146 146 LYS H H 1 8.532 0.009 . 1 . . . . 373 LYS H . 19931 1 507 . 1 1 146 146 LYS CA C 13 54.998 0.015 . 1 . . . . 373 LYS CA . 19931 1 508 . 1 1 146 146 LYS CB C 13 36.525 0.282 . 1 . . . . 373 LYS CB . 19931 1 509 . 1 1 146 146 LYS N N 15 123.455 0.064 . 1 . . . . 373 LYS N . 19931 1 510 . 1 1 147 147 PHE H H 1 7.296 0.004 . 1 . . . . 374 PHE H . 19931 1 511 . 1 1 147 147 PHE C C 13 172.950 0.000 . 1 . . . . 374 PHE C . 19931 1 512 . 1 1 147 147 PHE CA C 13 59.763 0.034 . 1 . . . . 374 PHE CA . 19931 1 513 . 1 1 147 147 PHE CB C 13 38.959 0.097 . 1 . . . . 374 PHE CB . 19931 1 514 . 1 1 147 147 PHE N N 15 117.252 0.026 . 1 . . . . 374 PHE N . 19931 1 515 . 1 1 148 148 TRP H H 1 8.848 0.006 . 1 . . . . 375 TRP H . 19931 1 516 . 1 1 148 148 TRP C C 13 173.311 0.000 . 1 . . . . 375 TRP C . 19931 1 517 . 1 1 148 148 TRP CA C 13 58.779 0.048 . 1 . . . . 375 TRP CA . 19931 1 518 . 1 1 148 148 TRP CB C 13 32.294 0.108 . 1 . . . . 375 TRP CB . 19931 1 519 . 1 1 148 148 TRP N N 15 117.021 0.044 . 1 . . . . 375 TRP N . 19931 1 520 . 1 1 149 149 ILE H H 1 6.571 0.006 . 1 . . . . 376 ILE H . 19931 1 521 . 1 1 149 149 ILE C C 13 176.545 0.000 . 1 . . . . 376 ILE C . 19931 1 522 . 1 1 149 149 ILE CA C 13 59.043 0.080 . 1 . . . . 376 ILE CA . 19931 1 523 . 1 1 149 149 ILE CB C 13 43.505 0.017 . 1 . . . . 376 ILE CB . 19931 1 524 . 1 1 149 149 ILE N N 15 116.872 0.031 . 1 . . . . 376 ILE N . 19931 1 525 . 1 1 150 150 CYS H H 1 9.009 0.005 . 1 . . . . 377 CYS H . 19931 1 526 . 1 1 150 150 CYS C C 13 173.447 0.000 . 1 . . . . 377 CYS C . 19931 1 527 . 1 1 150 150 CYS CA C 13 51.400 0.057 . 1 . . . . 377 CYS CA . 19931 1 528 . 1 1 150 150 CYS CB C 13 40.397 0.089 . 1 . . . . 377 CYS CB . 19931 1 529 . 1 1 150 150 CYS N N 15 121.456 0.050 . 1 . . . . 377 CYS N . 19931 1 530 . 1 1 151 151 LYS H H 1 9.283 0.007 . 1 . . . . 378 LYS H . 19931 1 531 . 1 1 151 151 LYS C C 13 175.399 0.000 . 1 . . . . 378 LYS C . 19931 1 532 . 1 1 151 151 LYS CA C 13 54.833 0.039 . 1 . . . . 378 LYS CA . 19931 1 533 . 1 1 151 151 LYS CB C 13 38.556 0.039 . 1 . . . . 378 LYS CB . 19931 1 534 . 1 1 151 151 LYS N N 15 123.596 0.028 . 1 . . . . 378 LYS N . 19931 1 535 . 1 1 152 152 LYS H H 1 9.068 0.007 . 1 . . . . 379 LYS H . 19931 1 536 . 1 1 152 152 LYS CA C 13 55.019 0.059 . 1 . . . . 379 LYS CA . 19931 1 537 . 1 1 152 152 LYS CB C 13 36.626 0.028 . 1 . . . . 379 LYS CB . 19931 1 538 . 1 1 152 152 LYS N N 15 125.320 0.017 . 1 . . . . 379 LYS N . 19931 1 539 . 1 1 153 153 SER H H 1 8.691 0.009 . 1 . . . . 380 SER H . 19931 1 540 . 1 1 153 153 SER CA C 13 59.619 0.059 . 1 . . . . 380 SER CA . 19931 1 541 . 1 1 153 153 SER CB C 13 63.767 0.100 . 1 . . . . 380 SER CB . 19931 1 542 . 1 1 153 153 SER N N 15 117.683 0.043 . 1 . . . . 380 SER N . 19931 1 543 . 1 1 154 154 ALA H H 1 7.666 0.005 . 1 . . . . 381 ALA H . 19931 1 544 . 1 1 154 154 ALA C C 13 177.476 0.000 . 1 . . . . 381 ALA C . 19931 1 545 . 1 1 154 154 ALA CA C 13 52.036 0.045 . 1 . . . . 381 ALA CA . 19931 1 546 . 1 1 154 154 ALA CB C 13 20.407 0.011 . 1 . . . . 381 ALA CB . 19931 1 547 . 1 1 154 154 ALA N N 15 123.735 0.030 . 1 . . . . 381 ALA N . 19931 1 548 . 1 1 155 155 ALA H H 1 8.961 0.006 . 1 . . . . 382 ALA H . 19931 1 549 . 1 1 155 155 ALA C C 13 175.714 0.000 . 1 . . . . 382 ALA C . 19931 1 550 . 1 1 155 155 ALA CA C 13 52.169 0.209 . 1 . . . . 382 ALA CA . 19931 1 551 . 1 1 155 155 ALA CB C 13 19.490 0.157 . 1 . . . . 382 ALA CB . 19931 1 552 . 1 1 155 155 ALA N N 15 124.533 0.018 . 1 . . . . 382 ALA N . 19931 1 553 . 1 1 156 156 SER H H 1 7.759 0.012 . 1 . . . . 383 SER H . 19931 1 554 . 1 1 156 156 SER CA C 13 58.672 0.000 . 1 . . . . 383 SER CA . 19931 1 555 . 1 1 156 156 SER CB C 13 70.481 0.000 . 1 . . . . 383 SER CB . 19931 1 556 . 1 1 156 156 SER N N 15 112.981 0.129 . 1 . . . . 383 SER N . 19931 1 557 . 1 1 158 158 SER C C 13 175.989 0.000 . 1 . . . . 385 SER C . 19931 1 558 . 1 1 158 158 SER CA C 13 63.067 0.065 . 1 . . . . 385 SER CA . 19931 1 559 . 1 1 159 159 ARG H H 1 8.352 0.017 . 1 . . . . 386 ARG H . 19931 1 560 . 1 1 159 159 ARG C C 13 176.787 0.000 . 1 . . . . 386 ARG C . 19931 1 561 . 1 1 159 159 ARG CA C 13 56.882 0.025 . 1 . . . . 386 ARG CA . 19931 1 562 . 1 1 159 159 ARG CB C 13 30.300 0.099 . 1 . . . . 386 ARG CB . 19931 1 563 . 1 1 159 159 ARG N N 15 121.640 0.058 . 1 . . . . 386 ARG N . 19931 1 564 . 1 1 160 160 ASP H H 1 8.213 0.006 . 1 . . . . 387 ASP H . 19931 1 565 . 1 1 160 160 ASP C C 13 176.420 0.000 . 1 . . . . 387 ASP C . 19931 1 566 . 1 1 160 160 ASP CA C 13 54.894 0.022 . 1 . . . . 387 ASP CA . 19931 1 567 . 1 1 160 160 ASP CB C 13 41.167 0.031 . 1 . . . . 387 ASP CB . 19931 1 568 . 1 1 160 160 ASP N N 15 120.975 0.029 . 1 . . . . 387 ASP N . 19931 1 569 . 1 1 161 161 GLU H H 1 8.249 0.005 . 1 . . . . 388 GLU H . 19931 1 570 . 1 1 161 161 GLU C C 13 176.101 0.000 . 1 . . . . 388 GLU C . 19931 1 571 . 1 1 161 161 GLU CA C 13 56.970 0.000 . 1 . . . . 388 GLU CA . 19931 1 572 . 1 1 161 161 GLU CB C 13 30.228 0.000 . 1 . . . . 388 GLU CB . 19931 1 573 . 1 1 161 161 GLU N N 15 120.351 0.061 . 1 . . . . 388 GLU N . 19931 1 574 . 1 1 162 162 GLU H H 1 8.214 0.004 . 1 . . . . 389 GLU H . 19931 1 575 . 1 1 162 162 GLU C C 13 176.607 0.000 . 1 . . . . 389 GLU C . 19931 1 576 . 1 1 162 162 GLU CA C 13 57.108 0.051 . 1 . . . . 389 GLU CA . 19931 1 577 . 1 1 162 162 GLU CB C 13 30.160 0.028 . 1 . . . . 389 GLU CB . 19931 1 578 . 1 1 162 162 GLU N N 15 120.994 0.021 . 1 . . . . 389 GLU N . 19931 1 579 . 1 1 163 163 GLN H H 1 8.091 0.004 . 1 . . . . 390 GLN H . 19931 1 580 . 1 1 163 163 GLN C C 13 174.486 0.000 . 1 . . . . 390 GLN C . 19931 1 581 . 1 1 163 163 GLN CA C 13 56.019 0.030 . 1 . . . . 390 GLN CA . 19931 1 582 . 1 1 163 163 GLN CB C 13 29.447 0.055 . 1 . . . . 390 GLN CB . 19931 1 583 . 1 1 163 163 GLN N N 15 119.798 0.026 . 1 . . . . 390 GLN N . 19931 1 584 . 1 1 164 164 PHE H H 1 8.041 0.006 . 1 . . . . 391 PHE H . 19931 1 585 . 1 1 164 164 PHE C C 13 175.360 0.000 . 1 . . . . 391 PHE C . 19931 1 586 . 1 1 164 164 PHE CB C 13 39.388 0.001 . 1 . . . . 391 PHE CB . 19931 1 587 . 1 1 164 164 PHE N N 15 120.366 0.029 . 1 . . . . 391 PHE N . 19931 1 588 . 1 1 165 165 LEU H H 1 7.949 0.007 . 1 . . . . 392 LEU H . 19931 1 589 . 1 1 165 165 LEU C C 13 176.697 0.000 . 1 . . . . 392 LEU C . 19931 1 590 . 1 1 165 165 LEU CA C 13 54.835 0.034 . 1 . . . . 392 LEU CA . 19931 1 591 . 1 1 165 165 LEU CB C 13 42.658 0.037 . 1 . . . . 392 LEU CB . 19931 1 592 . 1 1 165 165 LEU N N 15 123.290 0.049 . 1 . . . . 392 LEU N . 19931 1 593 . 1 1 166 166 SER H H 1 8.107 0.004 . 1 . . . . 393 SER H . 19931 1 594 . 1 1 166 166 SER CA C 13 56.238 0.000 . 1 . . . . 393 SER CA . 19931 1 595 . 1 1 166 166 SER CB C 13 63.434 0.000 . 1 . . . . 393 SER CB . 19931 1 596 . 1 1 166 166 SER N N 15 117.781 0.012 . 1 . . . . 393 SER N . 19931 1 597 . 1 1 169 169 PRO C C 13 176.542 0.000 . 1 . . . . 396 PRO C . 19931 1 598 . 1 1 169 169 PRO CA C 13 62.885 0.035 . 1 . . . . 396 PRO CA . 19931 1 599 . 1 1 169 169 PRO CB C 13 32.042 0.000 . 1 . . . . 396 PRO CB . 19931 1 600 . 1 1 170 170 ALA H H 1 8.282 0.002 . 1 . . . . 397 ALA H . 19931 1 601 . 1 1 170 170 ALA C C 13 177.594 0.000 . 1 . . . . 397 ALA C . 19931 1 602 . 1 1 170 170 ALA CA C 13 52.329 0.038 . 1 . . . . 397 ALA CA . 19931 1 603 . 1 1 170 170 ALA CB C 13 19.281 0.014 . 1 . . . . 397 ALA CB . 19931 1 604 . 1 1 170 170 ALA N N 15 124.302 0.014 . 1 . . . . 397 ALA N . 19931 1 605 . 1 1 171 171 THR H H 1 8.018 0.004 . 1 . . . . 398 THR H . 19931 1 606 . 1 1 171 171 THR CA C 13 59.377 0.000 . 1 . . . . 398 THR CA . 19931 1 607 . 1 1 171 171 THR CB C 13 69.789 0.000 . 1 . . . . 398 THR CB . 19931 1 608 . 1 1 171 171 THR N N 15 115.411 0.018 . 1 . . . . 398 THR N . 19931 1 stop_ save_