data_27201 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Partial solid-state NMR assignment of bacteriophage tail protein pb6 (C-ter domain assigned) ; _BMRB_accession_number 27201 _BMRB_flat_file_name bmr27201.str _Entry_type original _Submission_date 2017-08-05 _Accession_date 2017-08-05 _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 Schanda Paul . . 2 Krichel Carsten . . 3 Arnaud Charles-Adrien . . 4 Breyton Cecile . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 202 "15N chemical shifts" 81 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-11-02 update BMRB 'update entry citation' 2017-09-05 original author 'original release' stop_ _Original_release_date 2017-08-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solid-State NMR H-N-(C)-H and H-N-C-C 3D/4D Correlation Experiments for Resonance Assignment of Large Proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28792111 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Fraga Hugo . . 2 Arnaud Charles-Adrien A. . 3 Gauto Diego F. . 4 Audin Maxime . . 5 Kurauskas Vilius . . 6 Macek Pavel . . 7 Krichel Carsten . . 8 Guan Jia-Ying Y. . 9 Boisbouvier Jerome . . 10 Sprangers Remco . . 11 Breyton Cecile . . 12 Schanda Paul . . stop_ _Journal_abbreviation Chemphyschem _Journal_name_full 'Chemphyschem : a European journal of chemical physics and physical chemistry' _Journal_volume 18 _Journal_issue 19 _Journal_ISSN 1439-7641 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2697 _Page_last 2703 _Year 2017 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'PB6 full length' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PB6 full length' $PB6_full_length stop_ _System_molecular_weight 50405.3222 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PB6_full_length _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PB6_full_length _Molecular_mass 50405.3222 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 464 _Mol_residue_sequence ; MSLQLLRNTRIFVSTVKTGH NKTNTQEILVQDDISWGQDS NSTDITVNEAGPRPTRGSKR FNDSLNAAEWSFSTYILPYK DKNTSKQIVPDYMLWHALSS GRAINLEGTTGAHNNATNFM VNFKDNSYHELAMLHIYILT DKTWSYIDSCQINQAEVNVD IEDIGRVTWSGNGNQLIPLD EQPFDPDQIGIDDETYMTIQ GSYIKNKLTILKIKDMDTNK SYDIPITGGTFTINNNITYL TPNVMSRVTIPIGSFTGAFE LTGSLTAYLNDKSLGSMELY KDLIKTLKVVNRFEIALVLG GEYDDERPAAILVAKQAHVN IPTIETDDVLGTSVEFKAIP SDLDAGDEGYLGFSSKYTRT TINNLIVNGDGATDAVTAIT VKSAGNVTTLNRSATLQMSV EVTPSSARNKEVTWAITAGD AATINATGLLRADASKTGAV TVEATAKDGSGVKGTKVITV TAGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 SER 3 3 LEU 4 4 GLN 5 5 LEU 6 6 LEU 7 7 ARG 8 8 ASN 9 9 THR 10 10 ARG 11 11 ILE 12 12 PHE 13 13 VAL 14 14 SER 15 15 THR 16 16 VAL 17 17 LYS 18 18 THR 19 19 GLY 20 20 HIS 21 21 ASN 22 22 LYS 23 23 THR 24 24 ASN 25 25 THR 26 26 GLN 27 27 GLU 28 28 ILE 29 29 LEU 30 30 VAL 31 31 GLN 32 32 ASP 33 33 ASP 34 34 ILE 35 35 SER 36 36 TRP 37 37 GLY 38 38 GLN 39 39 ASP 40 40 SER 41 41 ASN 42 42 SER 43 43 THR 44 44 ASP 45 45 ILE 46 46 THR 47 47 VAL 48 48 ASN 49 49 GLU 50 50 ALA 51 51 GLY 52 52 PRO 53 53 ARG 54 54 PRO 55 55 THR 56 56 ARG 57 57 GLY 58 58 SER 59 59 LYS 60 60 ARG 61 61 PHE 62 62 ASN 63 63 ASP 64 64 SER 65 65 LEU 66 66 ASN 67 67 ALA 68 68 ALA 69 69 GLU 70 70 TRP 71 71 SER 72 72 PHE 73 73 SER 74 74 THR 75 75 TYR 76 76 ILE 77 77 LEU 78 78 PRO 79 79 TYR 80 80 LYS 81 81 ASP 82 82 LYS 83 83 ASN 84 84 THR 85 85 SER 86 86 LYS 87 87 GLN 88 88 ILE 89 89 VAL 90 90 PRO 91 91 ASP 92 92 TYR 93 93 MET 94 94 LEU 95 95 TRP 96 96 HIS 97 97 ALA 98 98 LEU 99 99 SER 100 100 SER 101 101 GLY 102 102 ARG 103 103 ALA 104 104 ILE 105 105 ASN 106 106 LEU 107 107 GLU 108 108 GLY 109 109 THR 110 110 THR 111 111 GLY 112 112 ALA 113 113 HIS 114 114 ASN 115 115 ASN 116 116 ALA 117 117 THR 118 118 ASN 119 119 PHE 120 120 MET 121 121 VAL 122 122 ASN 123 123 PHE 124 124 LYS 125 125 ASP 126 126 ASN 127 127 SER 128 128 TYR 129 129 HIS 130 130 GLU 131 131 LEU 132 132 ALA 133 133 MET 134 134 LEU 135 135 HIS 136 136 ILE 137 137 TYR 138 138 ILE 139 139 LEU 140 140 THR 141 141 ASP 142 142 LYS 143 143 THR 144 144 TRP 145 145 SER 146 146 TYR 147 147 ILE 148 148 ASP 149 149 SER 150 150 CYS 151 151 GLN 152 152 ILE 153 153 ASN 154 154 GLN 155 155 ALA 156 156 GLU 157 157 VAL 158 158 ASN 159 159 VAL 160 160 ASP 161 161 ILE 162 162 GLU 163 163 ASP 164 164 ILE 165 165 GLY 166 166 ARG 167 167 VAL 168 168 THR 169 169 TRP 170 170 SER 171 171 GLY 172 172 ASN 173 173 GLY 174 174 ASN 175 175 GLN 176 176 LEU 177 177 ILE 178 178 PRO 179 179 LEU 180 180 ASP 181 181 GLU 182 182 GLN 183 183 PRO 184 184 PHE 185 185 ASP 186 186 PRO 187 187 ASP 188 188 GLN 189 189 ILE 190 190 GLY 191 191 ILE 192 192 ASP 193 193 ASP 194 194 GLU 195 195 THR 196 196 TYR 197 197 MET 198 198 THR 199 199 ILE 200 200 GLN 201 201 GLY 202 202 SER 203 203 TYR 204 204 ILE 205 205 LYS 206 206 ASN 207 207 LYS 208 208 LEU 209 209 THR 210 210 ILE 211 211 LEU 212 212 LYS 213 213 ILE 214 214 LYS 215 215 ASP 216 216 MET 217 217 ASP 218 218 THR 219 219 ASN 220 220 LYS 221 221 SER 222 222 TYR 223 223 ASP 224 224 ILE 225 225 PRO 226 226 ILE 227 227 THR 228 228 GLY 229 229 GLY 230 230 THR 231 231 PHE 232 232 THR 233 233 ILE 234 234 ASN 235 235 ASN 236 236 ASN 237 237 ILE 238 238 THR 239 239 TYR 240 240 LEU 241 241 THR 242 242 PRO 243 243 ASN 244 244 VAL 245 245 MET 246 246 SER 247 247 ARG 248 248 VAL 249 249 THR 250 250 ILE 251 251 PRO 252 252 ILE 253 253 GLY 254 254 SER 255 255 PHE 256 256 THR 257 257 GLY 258 258 ALA 259 259 PHE 260 260 GLU 261 261 LEU 262 262 THR 263 263 GLY 264 264 SER 265 265 LEU 266 266 THR 267 267 ALA 268 268 TYR 269 269 LEU 270 270 ASN 271 271 ASP 272 272 LYS 273 273 SER 274 274 LEU 275 275 GLY 276 276 SER 277 277 MET 278 278 GLU 279 279 LEU 280 280 TYR 281 281 LYS 282 282 ASP 283 283 LEU 284 284 ILE 285 285 LYS 286 286 THR 287 287 LEU 288 288 LYS 289 289 VAL 290 290 VAL 291 291 ASN 292 292 ARG 293 293 PHE 294 294 GLU 295 295 ILE 296 296 ALA 297 297 LEU 298 298 VAL 299 299 LEU 300 300 GLY 301 301 GLY 302 302 GLU 303 303 TYR 304 304 ASP 305 305 ASP 306 306 GLU 307 307 ARG 308 308 PRO 309 309 ALA 310 310 ALA 311 311 ILE 312 312 LEU 313 313 VAL 314 314 ALA 315 315 LYS 316 316 GLN 317 317 ALA 318 318 HIS 319 319 VAL 320 320 ASN 321 321 ILE 322 322 PRO 323 323 THR 324 324 ILE 325 325 GLU 326 326 THR 327 327 ASP 328 328 ASP 329 329 VAL 330 330 LEU 331 331 GLY 332 332 THR 333 333 SER 334 334 VAL 335 335 GLU 336 336 PHE 337 337 LYS 338 338 ALA 339 339 ILE 340 340 PRO 341 341 SER 342 342 ASP 343 343 LEU 344 344 ASP 345 345 ALA 346 346 GLY 347 347 ASP 348 348 GLU 349 349 GLY 350 350 TYR 351 351 LEU 352 352 GLY 353 353 PHE 354 354 SER 355 355 SER 356 356 LYS 357 357 TYR 358 358 THR 359 359 ARG 360 360 THR 361 361 THR 362 362 ILE 363 363 ASN 364 364 ASN 365 365 LEU 366 366 ILE 367 367 VAL 368 368 ASN 369 369 GLY 370 370 ASP 371 371 GLY 372 372 ALA 373 373 THR 374 374 ASP 375 375 ALA 376 376 VAL 377 377 THR 378 378 ALA 379 379 ILE 380 380 THR 381 381 VAL 382 382 LYS 383 383 SER 384 384 ALA 385 385 GLY 386 386 ASN 387 387 VAL 388 388 THR 389 389 THR 390 390 LEU 391 391 ASN 392 392 ARG 393 393 SER 394 394 ALA 395 395 THR 396 396 LEU 397 397 GLN 398 398 MET 399 399 SER 400 400 VAL 401 401 GLU 402 402 VAL 403 403 THR 404 404 PRO 405 405 SER 406 406 SER 407 407 ALA 408 408 ARG 409 409 ASN 410 410 LYS 411 411 GLU 412 412 VAL 413 413 THR 414 414 TRP 415 415 ALA 416 416 ILE 417 417 THR 418 418 ALA 419 419 GLY 420 420 ASP 421 421 ALA 422 422 ALA 423 423 THR 424 424 ILE 425 425 ASN 426 426 ALA 427 427 THR 428 428 GLY 429 429 LEU 430 430 LEU 431 431 ARG 432 432 ALA 433 433 ASP 434 434 ALA 435 435 SER 436 436 LYS 437 437 THR 438 438 GLY 439 439 ALA 440 440 VAL 441 441 THR 442 442 VAL 443 443 GLU 444 444 ALA 445 445 THR 446 446 ALA 447 447 LYS 448 448 ASP 449 449 GLY 450 450 SER 451 451 GLY 452 452 VAL 453 453 LYS 454 454 GLY 455 455 THR 456 456 LYS 457 457 VAL 458 458 ILE 459 459 THR 460 460 VAL 461 461 THR 462 462 ALA 463 463 GLY 464 464 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PB6_full_length 'Enterobacteria phage T5' 10726 Viruses . Bacteriophage T5 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 $PB6_full_length 'recombinant technology' 'Escherichia coli' Escherichia coli BL21 pb6-pLIM13 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solid _Details 'tails sedimented into rotor using ultracentrifuge device, from H2O-based buffer (no D2O)' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $PB6_full_length 2.5 mg '[U-13C; U-15N; U-2H]' 'Sodium chloride' 100 mM 'natural abundance' Tris 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.3 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'chemical shift assignment' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600_OxBru _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_fibers_hCANH_DCN_950_(H[N_[CA]].onebond)_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_hCANH_DCN_950 (H[N_[CA]].onebond)' _Sample_label $sample_1 save_ save_fibers_hCANH_DCNILV_(H[N_[CA]].onebond)_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_hCANH_DCNILV (H[N_[CA]].onebond)' _Sample_label $sample_1 save_ save_fibers_hCOCANH_DCNILV_(H[N_[CA[CO]]].onebond)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_hCOCANH_DCNILV (H[N_[CA[CO]]].onebond)' _Sample_label $sample_1 save_ save_fibers_hCOCAcoNH_DCNILV_(H[N[CO[CA]]])_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_hCOCAcoNH_DCNILV (H[N[CO[CA]]])' _Sample_label $sample_1 save_ save_fibers_HcacoNH_DCNILV_(HcacoNH)_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_HcacoNH_DCNILV (HcacoNH)' _Sample_label $sample_1 save_ save_fibers_HcocaNH_DCNILV_(HNcocanH)_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_HcocaNH_DCNILV (HNcocanH)' _Sample_label $sample_1 save_ save_fibers_HCAcoNH_4D_DCNILV_(HCAcoNH)_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_HCAcoNH_4D_DCNILV (HCAcoNH)' _Sample_label $sample_1 save_ save_fibers_hCOcaNH_DCNILV_(H[N_[ca[CO]]].onebond)_8 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_hCOcaNH_DCNILV (H[N_[ca[CO]]].onebond)' _Sample_label $sample_1 save_ save_fibers_4DHCAcoNH_DCNILV_(HCAcoNH)_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_4DHCAcoNH_DCNILV (HCAcoNH)' _Sample_label $sample_1 save_ save_fibers_NCACB_DCNILV_(N_CA_CB.onebond,relayed-alternate)_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_NCACB_DCNILV (N_CA_CB.onebond,relayed-alternate)' _Sample_label $sample_1 save_ save_fibers_NCACX_(N_CA_C.onebond,relayed)_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'fibers_NCACX (N_CA_C.onebond,relayed)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.120 . M pH 6.9 . pH pressure 1 . atm temperature 300 . 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 adamantane C 13 'methyl protons' ppm 0 external indirect . . . 0.25144953 na H 1 'methyl protons' ppm 0 na direct . . . 1 adamantane N 15 'methyl protons' ppm 0 external indirect . . . 0.10132912 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label 'fibers_hCANH_DCN_950 (H[N_[CA]].onebond)' 'fibers_hCANH_DCNILV (H[N_[CA]].onebond)' 'fibers_hCOCANH_DCNILV (H[N_[CA[CO]]].onebond)' 'fibers_hCOCAcoNH_DCNILV (H[N[CO[CA]]])' 'fibers_HcacoNH_DCNILV (HcacoNH)' 'fibers_HcocaNH_DCNILV (HNcocanH)' 'fibers_HCAcoNH_4D_DCNILV (HCAcoNH)' 'fibers_hCOcaNH_DCNILV (H[N_[ca[CO]]].onebond)' 'fibers_4DHCAcoNH_DCNILV (HCAcoNH)' 'fibers_NCACB_DCNILV (N_CA_CB.onebond,relayed-alternate)' 'fibers_NCACX (N_CA_C.onebond,relayed)' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PB6 full length' _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 1 376 376 VAL H H 8.763 0.018 1 2 376 376 VAL C C 175.657 0.001 1 3 376 376 VAL CA C 65.761 0.012 1 4 376 376 VAL CB C 31.832 . 1 5 376 376 VAL N N 122.620 0.125 1 6 377 377 THR H H 9.499 . 1 7 377 377 THR C C 175.494 . 1 8 377 377 THR CA C 61.588 0.099 1 9 377 377 THR CB C 69.935 . 1 10 377 377 THR N N 113.866 0.086 1 11 378 378 ALA H H 8.133 0.003 1 12 378 378 ALA C C 174.088 0.06 1 13 378 378 ALA CA C 52.851 0.03 1 14 378 378 ALA CB C 20.531 . 1 15 378 378 ALA N N 124.667 0.083 1 16 379 379 ILE H H 8.501 . 1 17 379 379 ILE CA C 60.186 . 1 18 379 379 ILE CB C 42.059 . 1 19 379 379 ILE N N 119.711 0.021 1 20 380 380 THR H H 8.443 . 1 21 380 380 THR C C 173.731 0.054 1 22 380 380 THR CA C 60.767 0.024 1 23 380 380 THR N N 122.914 . 1 24 381 381 VAL H H 9.167 0.016 1 25 381 381 VAL C C 173.903 . 1 26 381 381 VAL CA C 61.960 0.139 1 27 381 381 VAL CB C 31.514 . 1 28 381 381 VAL N N 128.210 0.109 1 29 382 382 LYS H H 9.275 . 1 30 382 382 LYS C C 174.549 0.001 1 31 382 382 LYS CA C 53.632 0.031 1 32 382 382 LYS N N 126.825 . 1 33 383 383 SER H H 8.781 0.003 1 34 383 383 SER C C 175.621 0.021 1 35 383 383 SER CA C 54.292 0.028 1 36 383 383 SER CB C 66.909 . 1 37 383 383 SER N N 112.722 0.033 1 38 384 384 ALA H H 7.332 0.023 1 39 384 384 ALA C C 179.586 0.014 1 40 384 384 ALA CA C 53.600 0.017 1 41 384 384 ALA CB C 17.213 0.017 1 42 384 384 ALA N N 126.305 0.065 1 43 385 385 GLY H H 9.033 0.021 1 44 385 385 GLY C C 173.886 0.016 1 45 385 385 GLY CA C 45.724 0.027 1 46 385 385 GLY N N 113.760 0.075 1 47 386 386 ASN H H 8.571 0.012 1 48 386 386 ASN C C 175.334 0.023 1 49 386 386 ASN CA C 53.667 0.047 1 50 386 386 ASN CB C 36.855 . 1 51 386 386 ASN N N 113.867 0.089 1 52 387 387 VAL H H 6.801 0.005 1 53 387 387 VAL C C 177.828 . 1 54 387 387 VAL CA C 61.836 0.004 1 55 387 387 VAL N N 114.263 0.159 1 56 388 388 THR H H 8.816 . 1 57 388 388 THR C C 173.997 0.007 1 58 388 388 THR CA C 60.879 0.001 1 59 388 388 THR N N 109.500 . 1 60 389 389 THR H H 7.368 0.002 1 61 389 389 THR C C 172.034 . 1 62 389 389 THR CA C 58.817 0.009 1 63 389 389 THR CB C 71.859 . 1 64 389 389 THR N N 113.808 0.031 1 65 390 390 LEU H H 8.379 . 1 66 390 390 LEU C C 174.004 0.014 1 67 390 390 LEU CA C 53.611 0.003 1 68 390 390 LEU N N 121.391 . 1 69 391 391 ASN H H 8.409 0.001 1 70 391 391 ASN C C 174.810 . 1 71 391 391 ASN CA C 52.165 0.063 1 72 391 391 ASN CB C 39.265 . 1 73 391 391 ASN N N 122.559 0.03 1 74 392 392 ARG H H 7.700 0.0 1 75 392 392 ARG C C 176.977 . 1 76 392 392 ARG CA C 58.784 . 1 77 392 392 ARG CB C 30.402 . 1 78 392 392 ARG N N 117.023 . 1 79 393 393 SER H H 6.909 . 1 80 393 393 SER CA C 61.912 . 1 81 393 393 SER N N 112.152 0.041 1 82 394 394 ALA H H 7.832 0.006 1 83 394 394 ALA C C 175.357 0.062 1 84 394 394 ALA CA C 51.253 0.002 1 85 394 394 ALA CB C 19.743 . 1 86 394 394 ALA N N 124.830 0.021 1 87 395 395 THR H H 7.881 0.0 1 88 395 395 THR CA C 58.411 0.066 1 89 395 395 THR CB C 71.814 0.052 1 90 395 395 THR N N 105.926 0.048 1 91 396 396 LEU H H 8.880 . 1 92 396 396 LEU C C 174.108 0.095 1 93 396 396 LEU CA C 53.692 0.078 1 94 396 396 LEU CB C 45.882 . 1 95 396 396 LEU N N 121.492 0.156 1 96 397 397 GLN H H 8.950 . 1 97 397 397 GLN CA C 55.486 . 1 98 397 397 GLN CB C 28.467 . 1 99 397 397 GLN N N 128.017 0.055 1 100 398 398 MET H H 8.360 . 1 101 398 398 MET C C 176.583 . 1 102 398 398 MET CA C 51.995 . 1 103 398 398 MET N N 129.011 . 1 104 399 399 SER H H 9.319 0.022 1 105 399 399 SER C C 172.752 0.072 1 106 399 399 SER CA C 57.509 0.041 1 107 399 399 SER CB C 65.275 . 1 108 399 399 SER N N 115.750 0.075 1 109 400 400 VAL H H 8.499 0.001 1 110 400 400 VAL C C 176.100 . 1 111 400 400 VAL CA C 58.535 0.018 1 112 400 400 VAL CB C 35.420 . 1 113 400 400 VAL N N 109.536 0.11 1 114 401 401 GLU H H 8.780 0.01 1 115 401 401 GLU C C 175.849 . 1 116 401 401 GLU CA C 54.825 . 1 117 401 401 GLU CB C 31.010 . 1 118 401 401 GLU N N 121.302 0.102 1 119 402 402 VAL H H 8.949 . 1 120 402 402 VAL C C 174.471 0.04 1 121 402 402 VAL CA C 61.690 . 1 122 402 402 VAL N N 128.615 . 1 123 403 403 THR H H 8.843 0.015 1 124 403 403 THR C C 172.200 . 1 125 403 403 THR CA C 58.719 0.099 1 126 403 403 THR CB C 70.704 0.066 1 127 403 403 THR N N 123.323 0.051 1 128 404 404 PRO C C 177.535 . 1 129 405 405 SER H H 9.140 . 1 130 405 405 SER C C 174.922 . 1 131 405 405 SER CA C 60.614 . 1 132 405 405 SER N N 116.192 . 1 133 406 406 SER H H 7.314 0.004 1 134 406 406 SER C C 173.982 . 1 135 406 406 SER CA C 57.256 . 1 136 406 406 SER CB C 62.563 . 1 137 406 406 SER N N 110.382 . 1 138 407 407 ALA H H 7.500 . 1 139 407 407 ALA C C 177.577 . 1 140 407 407 ALA CA C 52.547 . 1 141 407 407 ALA CB C 16.862 . 1 142 407 407 ALA N N 126.467 0.075 1 143 408 408 ARG H H 7.683 . 1 144 408 408 ARG C C 175.857 . 1 145 408 408 ARG CA C 57.462 . 1 146 408 408 ARG CB C 29.104 . 1 147 408 408 ARG N N 122.018 0.101 1 148 409 409 ASN H H 8.211 . 1 149 409 409 ASN C C 174.487 . 1 150 409 409 ASN CA C 51.299 . 1 151 409 409 ASN CB C 38.774 . 1 152 409 409 ASN N N 116.449 0.042 1 153 410 410 LYS H H 8.726 0.007 1 154 410 410 LYS C C 175.524 0.033 1 155 410 410 LYS CA C 54.774 0.037 1 156 410 410 LYS CB C 31.805 . 1 157 410 410 LYS N N 122.769 0.089 1 158 411 411 GLU H H 8.038 0.015 1 159 411 411 GLU C C 176.491 0.082 1 160 411 411 GLU CA C 56.256 0.063 1 161 411 411 GLU CB C 29.420 . 1 162 411 411 GLU N N 118.448 0.04 1 163 412 412 VAL H H 8.253 0.015 1 164 412 412 VAL C C 175.295 0.018 1 165 412 412 VAL CA C 58.254 0.048 1 166 412 412 VAL N N 110.923 0.016 1 167 413 413 THR H H 8.743 0.012 1 168 413 413 THR C C 174.004 0.005 1 169 413 413 THR CA C 60.000 0.075 1 170 413 413 THR CB C 69.973 . 1 171 413 413 THR N N 113.042 0.053 1 172 414 414 TRP H H 8.525 0.002 1 173 414 414 TRP C C 176.433 . 1 174 414 414 TRP CA C 55.804 0.005 1 175 414 414 TRP CB C 32.297 . 1 176 414 414 TRP N N 122.441 0.033 1 177 415 415 ALA H H 9.241 0.006 1 178 415 415 ALA C C 175.127 . 1 179 415 415 ALA CA C 51.250 . 1 180 415 415 ALA N N 123.323 0.024 1 181 416 416 ILE H H 8.570 . 1 182 416 416 ILE C C 178.081 . 1 183 416 416 ILE N N 120.300 . 1 184 417 417 THR H H 8.515 0.007 1 185 417 417 THR C C 174.644 . 1 186 417 417 THR CA C 61.120 . 1 187 417 417 THR CB C 68.171 . 1 188 417 417 THR N N 116.702 0.052 1 189 418 418 ALA H H 7.357 0.0 1 190 418 418 ALA CA C 52.769 . 1 191 418 418 ALA CB C 20.655 . 1 192 418 418 ALA N N 123.274 0.029 1 193 419 419 GLY H H 8.301 . 1 194 419 419 GLY C C 172.861 . 1 195 419 419 GLY CA C 44.204 . 1 196 419 419 GLY N N 108.184 . 1 197 420 420 ASP H H 8.481 . 1 198 420 420 ASP C C 177.157 . 1 199 420 420 ASP CA C 52.717 . 1 200 420 420 ASP CB C 40.970 . 1 201 420 420 ASP N N 116.455 0.056 1 202 421 421 ALA H H 7.507 0.003 1 203 421 421 ALA C C 173.519 . 1 204 421 421 ALA CA C 52.908 . 1 205 421 421 ALA CB C 16.500 . 1 206 421 421 ALA N N 120.262 0.006 1 207 422 422 ALA H H 7.130 0.005 1 208 422 422 ALA C C 174.550 0.042 1 209 422 422 ALA CA C 50.613 . 1 210 422 422 ALA CB C 22.660 . 1 211 422 422 ALA N N 116.029 0.0 1 212 423 423 THR H H 8.187 . 1 213 423 423 THR CA C 59.373 0.013 1 214 423 423 THR CB C 72.404 . 1 215 423 423 THR N N 107.893 0.037 1 216 424 424 ILE H H 8.801 0.011 1 217 424 424 ILE C C 172.796 . 1 218 424 424 ILE CA C 58.926 0.06 1 219 424 424 ILE N N 119.912 0.047 1 220 425 425 ASN H H 7.097 0.048 1 221 425 425 ASN C C 176.551 0.02 1 222 425 425 ASN CA C 50.252 . 1 223 425 425 ASN CB C 38.556 . 1 224 425 425 ASN N N 124.715 0.047 1 225 426 426 ALA H H 8.105 0.011 1 226 426 426 ALA C C 179.611 . 1 227 426 426 ALA CA C 53.807 0.01 1 228 426 426 ALA CB C 18.289 . 1 229 426 426 ALA N N 115.662 0.082 1 230 428 428 GLY C C 172.009 . 1 231 428 428 GLY CA C 44.561 . 1 232 429 429 LEU H H 7.812 0.006 1 233 429 429 LEU C C 174.404 0.013 1 234 429 429 LEU CA C 54.190 0.031 1 235 429 429 LEU N N 122.421 0.029 1 236 430 430 LEU H H 8.800 . 1 237 430 430 LEU C C 174.768 0.049 1 238 430 430 LEU CA C 53.698 0.083 1 239 430 430 LEU N N 134.760 . 1 240 431 431 ARG H H 9.111 0.021 1 241 431 431 ARG C C 176.168 0.009 1 242 431 431 ARG CA C 54.243 0.003 1 243 431 431 ARG N N 126.325 0.055 1 244 432 432 ALA H H 8.942 0.016 1 245 432 432 ALA C C 177.017 0.036 1 246 432 432 ALA CA C 51.723 0.081 1 247 432 432 ALA N N 131.423 0.171 1 248 433 433 ASP H H 8.798 0.012 1 249 433 433 ASP C C 174.845 0.029 1 250 433 433 ASP CA C 55.055 0.036 1 251 433 433 ASP N N 122.250 . 1 252 434 434 ALA H H 8.061 0.014 1 253 434 434 ALA C C 178.431 0.044 1 254 434 434 ALA CA C 53.350 . 1 255 434 434 ALA N N 121.050 . 1 256 435 435 SER H H 8.763 0.007 1 257 435 435 SER C C 174.731 . 1 258 435 435 SER CA C 59.240 0.042 1 259 435 435 SER N N 111.450 . 1 260 436 436 LYS H H 9.616 0.014 1 261 436 436 LYS C C 173.647 0.015 1 262 436 436 LYS CA C 57.468 0.066 1 263 436 436 LYS N N 126.043 0.067 1 264 437 437 THR H H 7.457 0.005 1 265 437 437 THR C C 174.114 0.05 1 266 437 437 THR CA C 58.825 0.057 1 267 437 437 THR CB C 71.664 . 1 268 437 437 THR N N 102.892 0.093 1 269 438 438 GLY H H 8.482 0.006 1 270 438 438 GLY C C 172.600 0.001 1 271 438 438 GLY CA C 43.382 0.067 1 272 438 438 GLY N N 107.392 0.149 1 273 439 439 ALA H H 8.495 0.019 1 274 439 439 ALA C C 179.176 0.054 1 275 439 439 ALA CA C 51.804 0.034 1 276 439 439 ALA CB C 18.411 . 1 277 439 439 ALA N N 121.324 0.127 1 278 440 440 VAL H H 9.303 0.002 1 279 440 440 VAL C C 174.587 0.053 1 280 440 440 VAL CA C 58.664 . 1 281 440 440 VAL N N 118.174 0.083 1 282 441 441 THR H H 8.462 0.019 1 283 441 441 THR C C 172.807 . 1 284 441 441 THR CA C 62.416 0.01 1 285 441 441 THR N N 118.612 0.061 1 286 442 442 VAL H H 8.909 . 1 287 442 442 VAL C C 173.831 . 1 288 442 442 VAL CA C 61.500 . 1 289 442 442 VAL N N 128.108 . 1 290 443 443 GLU H H 9.519 0.011 1 291 443 443 GLU C C 174.608 0.017 1 292 443 443 GLU CA C 53.871 0.029 1 293 443 443 GLU N N 127.920 0.139 1 294 444 444 ALA H H 8.777 0.017 1 295 444 444 ALA C C 176.167 0.011 1 296 444 444 ALA CA C 48.800 0.0 1 297 444 444 ALA N N 130.922 0.078 1 298 445 445 THR H H 8.285 0.026 1 299 445 445 THR C C 173.760 0.04 1 300 445 445 THR CA C 60.455 0.117 1 301 445 445 THR N N 116.187 0.121 1 302 446 446 ALA H H 8.722 0.006 1 303 446 446 ALA C C 179.559 . 1 304 446 446 ALA CA C 53.201 0.031 1 305 446 446 ALA N N 128.067 0.114 1 306 447 447 LYS H H 8.036 . 1 307 447 447 LYS C C 176.873 . 1 308 447 447 LYS CA C 55.806 . 1 309 447 447 LYS N N 121.934 . 1 310 448 448 ASP H H 8.241 . 1 311 448 448 ASP C C 175.781 . 1 312 448 448 ASP CA C 55.304 . 1 313 448 448 ASP N N 118.191 . 1 314 449 449 GLY H H 7.700 . 1 315 449 449 GLY C C 175.667 . 1 316 449 449 GLY CA C 43.992 . 1 317 449 449 GLY N N 107.800 . 1 318 451 451 GLY C C 173.332 . 1 319 452 452 VAL H H 7.116 0.0 1 320 452 452 VAL CA C 63.469 . 1 321 452 452 VAL CB C 31.189 . 1 322 452 452 VAL N N 121.807 0.058 1 323 453 453 LYS H H 8.123 . 1 324 453 453 LYS C C 176.851 0.019 1 325 453 453 LYS CA C 53.729 0.04 1 326 453 453 LYS N N 123.113 . 1 327 454 454 GLY H H 8.630 0.014 1 328 454 454 GLY C C 172.262 0.024 1 329 454 454 GLY CA C 44.502 . 1 330 454 454 GLY N N 107.781 0.045 1 331 455 455 THR H H 8.325 0.008 1 332 455 455 THR C C 175.340 0.021 1 333 455 455 THR CA C 59.112 0.062 1 334 455 455 THR CB C 73.886 . 1 335 455 455 THR N N 109.225 0.125 1 336 456 456 LYS H H 9.014 0.001 1 337 456 456 LYS C C 173.669 0.032 1 338 456 456 LYS CA C 56.681 0.026 1 339 456 456 LYS N N 120.833 0.11 1 340 457 457 VAL H H 8.513 0.009 1 341 457 457 VAL C C 175.914 . 1 342 457 457 VAL CA C 61.500 0.02 1 343 457 457 VAL CB C 31.802 . 1 344 457 457 VAL N N 127.493 0.08 1 345 458 458 ILE C C 174.663 . 1 346 459 459 THR H H 8.415 0.008 1 347 459 459 THR C C 172.967 . 1 348 459 459 THR CA C 62.216 0.061 1 349 459 459 THR CB C 69.258 0.088 1 350 459 459 THR N N 122.072 0.026 1 351 460 460 VAL H H 8.790 0.002 1 352 460 460 VAL C C 177.292 . 1 353 460 460 VAL CA C 61.401 0.091 1 354 460 460 VAL N N 129.926 0.094 1 355 461 461 THR H H 9.001 0.001 1 356 461 461 THR C C 173.634 0.069 1 357 461 461 THR CA C 59.075 0.025 1 358 461 461 THR CB C 70.429 . 1 359 461 461 THR N N 121.635 0.017 1 360 462 462 ALA H H 8.654 0.01 1 361 462 462 ALA C C 178.300 . 1 362 462 462 ALA CA C 52.350 . 1 363 462 462 ALA CB C 18.334 . 1 364 462 462 ALA N N 122.714 0.141 1 stop_ save_