data_28030 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Complete assignment of Ala, Ile, Leu (proS), Met and Val (proS) methyl groups of human Norovirus protruding domain from the GII.4 Saga4/2006 strain ; _BMRB_accession_number 28030 _BMRB_flat_file_name bmr28030.str _Entry_type original _Submission_date 2019-10-14 _Accession_date 2019-10-14 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mallagaray Alvaro . Sr. 2 Mueller-Hermes Christoph . . 3 Creutznacher Robert . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 77 "13C chemical shifts" 77 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-04-17 update BMRB 'update entry citation' 2020-01-22 original author 'original release' stop_ _Original_release_date 2019-10-14 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Complete assignment of Ala, Ile, LeuProS, Met and ValProS methyl groups of the protruding domain from human norovirus GII.4 Saga ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31993958 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Muller-Hermes Christoph . . 2 Creutznacher Robert . . 3 Mallagaray Alvaro . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 14 _Journal_issue 1 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 123 _Page_last 130 _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Norovirus P dimers' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Norovirus_P, Monomer 1' $Norovirus_P-dimer 'Norovirus_P, Monomer 2' $Norovirus_P-dimer stop_ _System_molecular_weight 68128 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function ; P-dimers can interact with bile acids, which are either required for infection or promote infectivity, depending on the viral strain ; ; P-dimers from human Norovirus are responsible for the interaction of histo blood group antigens, a cell attachment factor require d for infection ; stop_ _Database_query_date . _Details 'Homodimer corresponding to the protruding domain from human Norovirus GII.4 Saga4/2006' save_ ######################## # Monomeric polymers # ######################## save_Norovirus_P-dimer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Norovirus_protruding_domain _Molecular_mass 34064 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 310 _Mol_residue_sequence ; GPGSKPFTVPILTVEEMTNS RFPIPLEKLFTGPSGAFVVQ PQNGRCTTDGVLLGTTQLSP VNICTFRGDVTHIAGSRNYT MNLASLNWNNYDPTEEIPAP LGTPDFVGKIQGLLTQTTKG DGSTRGHKATVYTGSAPFTP KLGSVQFSTDTENDFETHQN TKFTPVGVIQDGSTTHRNEP QQWVLPSYSGRNVHNVHLAP AVAPTFPGEQLLFFRSTMPG CSGYPNMDLDCLLPQEWVQH FYQEAAPAQSDVALLRFVNP DTGRVLFECKLHKSGYVTVA HTGQHDLVIPPNGYFRFDSW VNQFYTLAPM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 221 GLY 2 222 PRO 3 223 GLY 4 224 SER 5 225 LYS 6 226 PRO 7 227 PHE 8 228 THR 9 229 VAL 10 230 PRO 11 231 ILE 12 232 LEU 13 233 THR 14 234 VAL 15 235 GLU 16 236 GLU 17 237 MET 18 238 THR 19 239 ASN 20 240 SER 21 241 ARG 22 242 PHE 23 243 PRO 24 244 ILE 25 245 PRO 26 246 LEU 27 247 GLU 28 248 LYS 29 249 LEU 30 250 PHE 31 251 THR 32 252 GLY 33 253 PRO 34 254 SER 35 255 GLY 36 256 ALA 37 257 PHE 38 258 VAL 39 259 VAL 40 260 GLN 41 261 PRO 42 262 GLN 43 263 ASN 44 264 GLY 45 265 ARG 46 266 CYS 47 267 THR 48 268 THR 49 269 ASP 50 270 GLY 51 271 VAL 52 272 LEU 53 273 LEU 54 274 GLY 55 275 THR 56 276 THR 57 277 GLN 58 278 LEU 59 279 SER 60 280 PRO 61 281 VAL 62 282 ASN 63 283 ILE 64 284 CYS 65 285 THR 66 286 PHE 67 287 ARG 68 288 GLY 69 289 ASP 70 290 VAL 71 291 THR 72 292 HIS 73 293 ILE 74 294 ALA 75 295 GLY 76 296 SER 77 297 ARG 78 298 ASN 79 299 TYR 80 300 THR 81 301 MET 82 302 ASN 83 303 LEU 84 304 ALA 85 305 SER 86 306 LEU 87 307 ASN 88 308 TRP 89 309 ASN 90 310 ASN 91 311 TYR 92 312 ASP 93 313 PRO 94 314 THR 95 315 GLU 96 316 GLU 97 317 ILE 98 318 PRO 99 319 ALA 100 320 PRO 101 321 LEU 102 322 GLY 103 323 THR 104 324 PRO 105 325 ASP 106 326 PHE 107 327 VAL 108 328 GLY 109 329 LYS 110 330 ILE 111 331 GLN 112 332 GLY 113 333 LEU 114 334 LEU 115 335 THR 116 336 GLN 117 337 THR 118 338 THR 119 339 LYS 120 340 GLY 121 341 ASP 122 342 GLY 123 343 SER 124 344 THR 125 345 ARG 126 346 GLY 127 347 HIS 128 348 LYS 129 349 ALA 130 350 THR 131 351 VAL 132 352 TYR 133 353 THR 134 354 GLY 135 355 SER 136 356 ALA 137 357 PRO 138 358 PHE 139 359 THR 140 360 PRO 141 361 LYS 142 362 LEU 143 363 GLY 144 364 SER 145 365 VAL 146 366 GLN 147 367 PHE 148 368 SER 149 369 THR 150 370 ASP 151 371 THR 152 372 GLU 153 373 ASN 154 374 ASP 155 375 PHE 156 376 GLU 157 377 THR 158 378 HIS 159 379 GLN 160 380 ASN 161 381 THR 162 382 LYS 163 383 PHE 164 384 THR 165 385 PRO 166 386 VAL 167 387 GLY 168 388 VAL 169 389 ILE 170 390 GLN 171 391 ASP 172 392 GLY 173 393 SER 174 394 THR 175 395 THR 176 396 HIS 177 397 ARG 178 398 ASN 179 399 GLU 180 400 PRO 181 401 GLN 182 402 GLN 183 403 TRP 184 404 VAL 185 405 LEU 186 406 PRO 187 407 SER 188 408 TYR 189 409 SER 190 410 GLY 191 411 ARG 192 412 ASN 193 413 VAL 194 414 HIS 195 415 ASN 196 416 VAL 197 417 HIS 198 418 LEU 199 419 ALA 200 420 PRO 201 421 ALA 202 422 VAL 203 423 ALA 204 424 PRO 205 425 THR 206 426 PHE 207 427 PRO 208 428 GLY 209 429 GLU 210 430 GLN 211 431 LEU 212 432 LEU 213 433 PHE 214 434 PHE 215 435 ARG 216 436 SER 217 437 THR 218 438 MET 219 439 PRO 220 440 GLY 221 441 CYS 222 442 SER 223 443 GLY 224 444 TYR 225 445 PRO 226 446 ASN 227 447 MET 228 448 ASP 229 449 LEU 230 450 ASP 231 451 CYS 232 452 LEU 233 453 LEU 234 454 PRO 235 455 GLN 236 456 GLU 237 457 TRP 238 458 VAL 239 459 GLN 240 460 HIS 241 461 PHE 242 462 TYR 243 463 GLN 244 464 GLU 245 465 ALA 246 466 ALA 247 467 PRO 248 468 ALA 249 469 GLN 250 470 SER 251 471 ASP 252 472 VAL 253 473 ALA 254 474 LEU 255 475 LEU 256 476 ARG 257 477 PHE 258 478 VAL 259 479 ASN 260 480 PRO 261 481 ASP 262 482 THR 263 483 GLY 264 484 ARG 265 485 VAL 266 486 LEU 267 487 PHE 268 488 GLU 269 489 CYS 270 490 LYS 271 491 LEU 272 492 HIS 273 493 LYS 274 494 SER 275 495 GLY 276 496 TYR 277 497 VAL 278 498 THR 279 499 VAL 280 500 ALA 281 501 HIS 282 502 THR 283 503 GLY 284 504 GLN 285 505 HIS 286 506 ASP 287 507 LEU 288 508 VAL 289 509 ILE 290 510 PRO 291 511 PRO 292 512 ASN 293 513 GLY 294 514 TYR 295 515 PHE 296 516 ARG 297 517 PHE 298 518 ASP 299 519 SER 300 520 TRP 301 521 VAL 302 522 ASN 303 523 GLN 304 524 PHE 305 525 TYR 306 526 THR 307 527 LEU 308 528 ALA 309 529 PRO 310 530 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4OOX 'Chain A' . . . . . NCBI BAG70518.1 'VP1 [Norovirus Hu/GII-4/Saga4/2006/JP]' . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Norovirus_P-dimer Norovirus 546980 Virus . Norovirus 'Norwalk Virus' 'GII.4 Saga4/2006' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Norovirus_P-dimer 'recombinant technology' . Escherichia coli BL21(DE3) pMal-c2x stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details 'This sample was used for the 4D HMQC-NOESY-HMQC experiment and for residue type identification' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 200 uM '[U-2H], Met, Ile, Leu (proS), Val (proS) and Ala 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'This sample was used for residue type identification' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 50 uM '[U-2H], Ile 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' Tris-d11 25 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details 'This sample was used for residue type identification' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 115 uM '[U-2H], Ile, Val 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details 'This sample was used for residue type identification' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 60 uM '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_5 _Saveframe_category sample _Sample_type solution _Details 'This sample was used for residue type identification' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 75 uM '[U-2H], Met, Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_6 _Saveframe_category sample _Sample_type solution _Details 'This sample was used to resolve ambiguities in the assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 54 uM '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_7 _Saveframe_category sample _Sample_type solution _Details 'This sample was used to resolve ambiguities in the assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 37 uM '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_8 _Saveframe_category sample _Sample_type solution _Details 'This sample was used to resolve ambiguities in the assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 55 uM '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ save_sample_9 _Saveframe_category sample _Sample_type solution _Details 'This sample was used to resolve ambiguities in the assignment' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Norovirus_P-dimer 41 uM '[U-2H], Ile, Leu (proS), Val (proS) 13C-methyl labeled' DSS-d6 100 uM 'natural abundance' 'sodium phosphate' 75 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' Imidazole 100 uM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_MAP-XSII _Saveframe_category software _Name MAP-XSII _Version 2 loop_ _Vendor _Address _Electronic_address 'Yingqi Xu and Stephen Matthews' ; Division of Molecular Biosciences, Imperial College London, South Kensington, London SW7 2AZ, UK ; s.j.matthews@imperial.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details ; Version 2. MAP-XSII performs an automated assignment; (modified to accept MILVAT). based on the experimental restrictions supplied (NOEs, PCSs, PREs, etc) and a strucutral model. We used the crystal structure with the PDB code 4X06 and NOEs from the 4D HMQC-NOESY-HMQC to assign the protein. ; save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4.0.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CCPNMR _Saveframe_category software _Name CCPNMR _Version 2.4.2 loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CH3Shift _Saveframe_category software _Name CH3Shift _Version 2 loop_ _Vendor _Address _Electronic_address 'Sahakyan AB, Vranken WF, Cavalli A, Vendruscolo M.' 'Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK.' . stop_ loop_ _Task 'Prediction of methyl chemical shifts of Ala, Ile, Leu (proS) and Val (proS)' stop_ _Details . save_ save_SHIFTX2 _Saveframe_category software _Name SHIFTX2 _Version 1.10 loop_ _Vendor _Address _Electronic_address 'Han B, Liu Y, Ginzinger SW, Wishart DS.' 'Department of Computing Science, University of Alberta, Edmonton, AB, Canada' . stop_ loop_ _Task 'Prediction of chemical shifts of methionines' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'Bruker AV III 500 MHz NMR spectrometer equipped with a TCI cryogenic probe' save_ ############################# # NMR applied experiments # ############################# save_4D_HMQC-NOESY-HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '4D HMQC-NOESY-HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HMQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_3 save_ save_2D_1H-13C_HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_4 save_ save_2D_1H-13C_HMQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_5 save_ save_2D_1H-13C_HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_6 save_ save_2D_1H-13C_HMQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_7 save_ save_2D_1H-13C_HMQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC' _Sample_label $sample_8 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.40 . pH* pressure 1 . atm temperature 298 0.02 K stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.25 . pH* pressure 1 . atm temperature 298 0.02 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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 _Saveframe_category assigned_chemical_shifts _Details 'TROSY offset: all 1H; all 13C.' loop_ _Software_label $MAP-XSII $TOPSPIN $CCPNMR $CH3Shift $SHIFTX2 stop_ loop_ _Experiment_label '2D 1H-13C HMQC' '4D HMQC-NOESY-HMQC' stop_ loop_ _Sample_label $sample_1 $sample_2 $sample_3 $sample_4 $sample_5 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Norovirus_P, Monomer 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 229 9 VAL HG2 H 0.418 0.005 1 2 229 9 VAL CG2 C 19.226 0.020 1 3 231 11 ILE HD1 H 0.686 0.005 1 4 231 11 ILE CD1 C 14.367 0.020 1 5 232 12 LEU HD2 H 0.983 0.005 1 6 232 12 LEU CD2 C 23.079 0.020 1 7 234 14 VAL HG2 H 1.316 0.005 1 8 234 14 VAL CG2 C 23.926 0.020 1 9 237 17 MET HE H 1.983 0.005 1 10 237 17 MET CE C 15.447 0.020 1 11 244 24 ILE HD1 H 0.800 0.005 1 12 244 24 ILE CD1 C 15.414 0.020 1 13 246 26 LEU HD2 H 0.840 0.005 1 14 246 26 LEU CD2 C 24.524 0.020 1 15 249 29 LEU HD2 H 0.653 0.005 1 16 249 29 LEU CD2 C 24.582 0.020 1 17 256 36 ALA HB H 1.272 0.005 1 18 256 36 ALA CB C 18.661 0.020 1 19 258 38 VAL HG2 H 0.961 0.005 1 20 258 38 VAL CG2 C 20.936 0.020 1 21 259 39 VAL HG2 H 0.268 0.005 1 22 259 39 VAL CG2 C 20.488 0.020 1 23 271 51 VAL HG2 H 0.741 0.005 1 24 271 51 VAL CG2 C 20.704 0.020 1 25 272 52 LEU HD2 H 0.686 0.005 1 26 272 52 LEU CD2 C 23.727 0.020 1 27 273 53 LEU HD2 H 0.939 0.005 1 28 273 53 LEU CD2 C 23.129 0.020 1 29 278 58 LEU HD2 H 0.334 0.005 1 30 278 58 LEU CD2 C 23.627 0.020 1 31 281 61 VAL HG2 H 0.400 0.005 1 32 281 61 VAL CG2 C 18.528 0.020 1 33 283 63 ILE HD1 H 0.671 0.005 1 34 283 63 ILE CD1 C 14.168 0.020 1 35 290 70 VAL HG2 H 0.536 0.005 1 36 290 70 VAL CG2 C 17.689 0.020 1 37 293 73 ILE HD1 H 0.602 0.005 1 38 293 73 ILE CD1 C 12.914 0.020 1 39 294 74 ALA HB H 1.327 0.005 1 40 294 74 ALA CB C 18.146 0.020 1 41 301 81 MET HE H 1.360 0.005 1 42 301 81 MET CE C 18.271 0.020 1 43 303 83 LEU HD2 H 0.844 0.005 1 44 303 83 LEU CD2 C 23.237 0.020 1 45 304 84 ALA HB H 1.437 0.005 1 46 304 84 ALA CB C 21.808 0.020 1 47 306 86 LEU HD2 H 0.697 0.005 1 48 306 86 LEU CD2 C 23.336 0.020 1 49 317 97 ILE HD1 H 0.866 0.005 1 50 317 97 ILE CD1 C 13.321 0.020 1 51 319 99 ALA HB H 0.675 0.005 1 52 319 99 ALA CB C 17.606 0.020 1 53 321 101 LEU HD2 H 0.807 0.005 1 54 321 101 LEU CD2 C 21.908 0.020 1 55 327 107 VAL HG2 H 0.679 0.005 1 56 327 107 VAL CG2 C 22.473 0.020 1 57 330 110 ILE HD1 H 0.778 0.005 1 58 330 110 ILE CD1 C 14.899 0.020 1 59 333 113 LEU HD2 H 0.657 0.005 1 60 333 113 LEU CD2 C 24.267 0.020 1 61 334 114 LEU HD2 H -0.314 0.005 1 62 334 114 LEU CD2 C 23.652 0.020 1 63 349 129 ALA HB H 1.382 0.005 1 64 349 129 ALA CB C 25.421 0.020 1 65 351 131 VAL HG2 H 0.408 0.005 1 66 351 131 VAL CG2 C 21.260 0.020 1 67 356 136 ALA HB H 1.485 0.005 1 68 356 136 ALA CB C 16.003 0.020 1 69 362 142 LEU HD2 H 0.950 0.005 1 70 362 142 LEU CD2 C 22.066 0.020 1 71 365 145 VAL HG2 H -0.117 0.005 1 72 365 145 VAL CG2 C 19.325 0.020 1 73 386 166 VAL HG2 H 0.598 0.005 1 74 386 166 VAL CG2 C 19.741 0.020 1 75 388 168 VAL HG2 H 0.534 0.005 1 76 388 168 VAL CG2 C 16.733 0.020 1 77 389 169 ILE HD1 H 0.653 0.005 1 78 389 169 ILE CD1 C 14.127 0.020 1 79 404 184 VAL HG2 H 0.968 0.005 1 80 404 184 VAL CG2 C 21.725 0.020 1 81 405 185 LEU HD2 H 1.393 0.005 1 82 405 185 LEU CD2 C 23.893 0.020 1 83 413 193 VAL HG2 H 0.741 0.005 1 84 413 193 VAL CG2 C 20.659 0.020 1 85 416 196 VAL HG2 H 0.811 0.005 1 86 416 196 VAL CG2 C 18.428 0.020 1 87 418 198 LEU HD2 H 1.027 0.005 1 88 418 198 LEU CD2 C 22.166 0.020 1 89 419 199 ALA HB H 1.386 0.005 1 90 419 199 ALA CB C 16.078 0.020 1 91 421 201 ALA HB H 1.188 0.005 1 92 421 201 ALA CB C 19.035 0.020 1 93 422 202 VAL HG2 H 0.510 0.005 1 94 422 202 VAL CG2 C 19.574 0.020 1 95 423 203 ALA HB H 1.195 0.005 1 96 423 203 ALA CB C 20.214 0.020 1 97 431 211 LEU HD2 H 0.657 0.005 1 98 431 211 LEU CD2 C 24.001 0.020 1 99 432 212 LEU HD2 H 0.697 0.005 1 100 432 212 LEU CD2 C 25.703 0.020 1 101 438 218 MET HE H 1.144 0.005 1 102 438 218 MET CE C 16.327 0.020 1 103 447 227 MET HE H 1.892 0.005 1 104 447 227 MET CE C 16.278 0.020 1 105 449 229 LEU HD2 H 0.558 0.005 1 106 449 229 LEU CD2 C 28.452 0.020 1 107 452 232 LEU HD2 H 1.122 0.005 1 108 452 232 LEU CD2 C 21.210 0.020 1 109 453 233 LEU HD2 H 1.221 0.005 1 110 453 233 LEU CD2 C 24.125 0.020 1 111 458 238 VAL HG2 H 0.855 0.005 1 112 458 238 VAL CG2 C 21.501 0.020 1 113 465 245 ALA HB H 1.107 0.005 1 114 465 245 ALA CB C 17.149 0.020 1 115 466 246 ALA HB H 1.386 0.005 1 116 466 246 ALA CB C 18.528 0.020 1 117 468 248 ALA HB H 0.917 0.005 1 118 468 248 ALA CB C 17.955 0.020 1 119 472 252 VAL HG2 H 0.561 0.005 1 120 472 252 VAL CG2 C 21.335 0.020 1 121 473 253 ALA HB H 0.594 0.005 1 122 473 253 ALA CB C 19.084 0.020 1 123 474 254 LEU HD2 H 0.418 0.005 1 124 474 254 LEU CD2 C 25.014 0.020 1 125 475 255 LEU HD2 H 0.844 0.005 1 126 475 255 LEU CD2 C 23.611 0.020 1 127 478 258 VAL HG2 H 0.221 0.005 1 128 478 258 VAL CG2 C 19.574 0.020 1 129 485 265 VAL HG2 H 0.862 0.005 1 130 485 265 VAL CG2 C 21.393 0.020 1 131 486 266 LEU HD2 H 1.030 0.005 1 132 486 266 LEU CD2 C 24.308 0.020 1 133 491 271 LEU HD2 H 1.034 0.005 1 134 491 271 LEU CD2 C 27.995 0.020 1 135 497 277 VAL HG2 H 1.280 0.005 1 136 497 277 VAL CG2 C 22.415 0.020 1 137 499 279 VAL HG2 H 0.701 0.005 1 138 499 279 VAL CG2 C 18.619 0.020 1 139 500 280 ALA HB H 1.320 0.005 1 140 500 280 ALA CB C 18.046 0.020 1 141 507 287 LEU HD2 H 0.070 0.005 1 142 507 287 LEU CD2 C 26.094 0.020 1 143 508 288 VAL HG2 H 0.943 0.005 1 144 508 288 VAL CG2 C 20.596 0.020 1 145 509 289 ILE HD1 H 0.840 0.005 1 146 509 289 ILE CD1 C 13.321 0.020 1 147 521 301 VAL HG2 H 0.345 0.005 1 148 521 301 VAL CG2 C 17.374 0.020 1 149 527 307 LEU HD2 H 0.924 0.005 1 150 527 307 LEU CD2 C 23.270 0.020 1 151 528 308 ALA HB H 1.353 0.005 1 152 528 308 ALA CB C 16.792 0.020 1 153 530 310 MET HE H 1.239 0.005 1 154 530 310 MET CE C 16.801 0.020 1 stop_ save_