data_26829 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for TDP-43 C-terminal domain ALS-associated variant Q331K ; _BMRB_accession_number 26829 _BMRB_flat_file_name bmr26829.str _Entry_type original _Submission_date 2016-06-21 _Accession_date 2016-06-21 _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 Conicella Alexander E. . 2 Fawzi Nicolas L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 136 "13C chemical shifts" 256 "15N chemical shifts" 136 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-10-25 update BMRB 'update entry citation' 2016-08-19 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 26823 'wild type' 26826 'A321G mutant' 26827 'A321V mutant' 26828 'A326P mutant' 26830 'M337V mutant' 26831 'M337P mutant' stop_ _Original_release_date 2016-08-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; ALS Mutations Disrupt Phase Separation Mediated by alpha-Helical Structure in the TDP-43 Low-Complexity C-Terminal Domain ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27545621 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Conicella Alexander E. . 2 Zerze Gul H. . 3 Mittal Jeetain . . 4 Fawzi Nicolas L. . stop_ _Journal_abbreviation 'Structure (Cambridge, MA, U.S.)' _Journal_volume 24 _Journal_issue 9 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1537 _Page_last 1549 _Year 2016 _Details . loop_ _Keyword ALS IDP NMR TDP-43 'phase separation' 'ribonucleoprotein granule' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Q331K TDP-43_267-414 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Q331K TDP-43_267-414 Monomer' $Q331K_TDP-43_267-414 stop_ _System_molecular_weight . _System_physical_state 'intrinsically disordered' _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Q331K_TDP-43_267-414 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Q331K_TDP-43_267-414 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; GHMNRQLERSGRFGGNPGGF GNQGGFGNSRGGGAGLGNNQ GSNMGGGMNFGAFSINPAMM AAAQAALKSSWGMMGMLASQ QNQSGPSGNNQNQGNMQREP NQAFGSGNNSYSGSNSGAAI GWGSASNAGSGSGFNGGFGS SMDSKSSGWGM ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 HIS 3 -1 MET 4 267 ASN 5 268 ARG 6 269 GLN 7 270 LEU 8 271 GLU 9 272 ARG 10 273 SER 11 274 GLY 12 275 ARG 13 276 PHE 14 277 GLY 15 278 GLY 16 279 ASN 17 280 PRO 18 281 GLY 19 282 GLY 20 283 PHE 21 284 GLY 22 285 ASN 23 286 GLN 24 287 GLY 25 288 GLY 26 289 PHE 27 290 GLY 28 291 ASN 29 292 SER 30 293 ARG 31 294 GLY 32 295 GLY 33 296 GLY 34 297 ALA 35 298 GLY 36 299 LEU 37 300 GLY 38 301 ASN 39 302 ASN 40 303 GLN 41 304 GLY 42 305 SER 43 306 ASN 44 307 MET 45 308 GLY 46 309 GLY 47 310 GLY 48 311 MET 49 312 ASN 50 313 PHE 51 314 GLY 52 315 ALA 53 316 PHE 54 317 SER 55 318 ILE 56 319 ASN 57 320 PRO 58 321 ALA 59 322 MET 60 323 MET 61 324 ALA 62 325 ALA 63 326 ALA 64 327 GLN 65 328 ALA 66 329 ALA 67 330 LEU 68 331 LYS 69 332 SER 70 333 SER 71 334 TRP 72 335 GLY 73 336 MET 74 337 MET 75 338 GLY 76 339 MET 77 340 LEU 78 341 ALA 79 342 SER 80 343 GLN 81 344 GLN 82 345 ASN 83 346 GLN 84 347 SER 85 348 GLY 86 349 PRO 87 350 SER 88 351 GLY 89 352 ASN 90 353 ASN 91 354 GLN 92 355 ASN 93 356 GLN 94 357 GLY 95 358 ASN 96 359 MET 97 360 GLN 98 361 ARG 99 362 GLU 100 363 PRO 101 364 ASN 102 365 GLN 103 366 ALA 104 367 PHE 105 368 GLY 106 369 SER 107 370 GLY 108 371 ASN 109 372 ASN 110 373 SER 111 374 TYR 112 375 SER 113 376 GLY 114 377 SER 115 378 ASN 116 379 SER 117 380 GLY 118 381 ALA 119 382 ALA 120 383 ILE 121 384 GLY 122 385 TRP 123 386 GLY 124 387 SER 125 388 ALA 126 389 SER 127 390 ASN 128 391 ALA 129 392 GLY 130 393 SER 131 394 GLY 132 395 SER 133 396 GLY 134 397 PHE 135 398 ASN 136 399 GLY 137 400 GLY 138 401 PHE 139 402 GLY 140 403 SER 141 404 SER 142 405 MET 143 406 ASP 144 407 SER 145 408 LYS 146 409 SER 147 410 SER 148 411 GLY 149 412 TRP 150 413 GLY 151 414 MET 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 $Q331K_TDP-43_267-414 Human 9606 Eukaryota Metazoa Homo sapiens 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 $Q331K_TDP-43_267-414 'recombinant technology' . Escherichia coli . pJ411 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Q331K_TDP-43_267-414 20 uM '[U-99% 13C; U-99% 15N]' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_Avance_III_850_MHz_1H _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 850 _Details 'TCI cryoprobe' save_ save_Bruker_Avance_II_500_MHz_1H _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample-1 save_ save_3D_HNCACB_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample-1 save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample-1 save_ ####################### # Sample conditions # ####################### save_283_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . pH pressure 1 . atm temperature 283 . K stop_ save_ save_298_K _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.1 . pH pressure 1 . atm temperature 298 . 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 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_cs-Q331K_TDP-43_267-414 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $NMRPipe stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCACB' '3D CBCA(CO)NH' stop_ loop_ _Sample_label $sample-1 stop_ _Sample_conditions_label $298_K _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Q331K TDP-43_267-414 Monomer' _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 1 268 5 ARG CA C 56.464 0.000 . 2 268 5 ARG CB C 30.573 0.023 . 3 269 6 GLN H H 8.409 0.001 . 4 269 6 GLN CA C 56.231 0.037 . 5 269 6 GLN CB C 29.152 0.030 . 6 269 6 GLN N N 121.123 0.006 . 7 270 7 LEU H H 8.204 0.001 . 8 270 7 LEU CA C 55.413 0.050 . 9 270 7 LEU CB C 42.301 0.023 . 10 270 7 LEU N N 122.951 0.015 . 11 271 8 GLU H H 8.328 0.001 . 12 271 8 GLU CA C 56.769 0.007 . 13 271 8 GLU CB C 30.212 0.018 . 14 271 8 GLU N N 121.861 0.007 . 15 272 9 ARG H H 8.371 0.001 . 16 272 9 ARG CA C 56.373 0.093 . 17 272 9 ARG CB C 30.593 0.035 . 18 272 9 ARG N N 121.878 0.011 . 19 273 10 SER H H 8.281 0.002 . 20 273 10 SER CA C 58.590 0.000 . 21 273 10 SER CB C 64.018 0.000 . 22 273 10 SER N N 116.330 0.018 . 23 274 11 GLY CA C 45.390 0.016 . 24 275 12 ARG H H 8.071 0.003 . 25 275 12 ARG CA C 56.319 0.051 . 26 275 12 ARG CB C 30.657 0.011 . 27 275 12 ARG N N 120.356 0.003 . 28 276 13 PHE H H 8.318 0.002 . 29 276 13 PHE CA C 57.577 0.052 . 30 276 13 PHE CB C 39.398 0.025 . 31 276 13 PHE N N 120.889 0.027 . 32 277 14 GLY H H 8.271 0.005 . 33 277 14 GLY CA C 45.392 0.043 . 34 277 14 GLY N N 110.733 0.045 . 35 278 15 GLY H H 7.895 0.001 . 36 278 15 GLY CA C 44.988 0.037 . 37 278 15 GLY N N 107.835 0.003 . 38 279 16 ASN H H 8.339 0.001 . 39 279 16 ASN CA C 51.361 0.000 . 40 279 16 ASN CB C 38.875 0.000 . 41 279 16 ASN N N 119.030 0.005 . 42 280 17 PRO CA C 63.862 0.051 . 43 280 17 PRO CB C 31.912 0.012 . 44 281 18 GLY H H 8.388 0.001 . 45 281 18 GLY CA C 45.239 0.043 . 46 281 18 GLY N N 108.634 0.008 . 47 282 19 GLY H H 8.041 0.007 . 48 282 19 GLY CA C 45.147 0.009 . 49 282 19 GLY N N 108.130 0.031 . 50 283 20 PHE H H 8.140 0.001 . 51 283 20 PHE CA C 58.001 0.000 . 52 283 20 PHE CB C 39.569 0.000 . 53 283 20 PHE N N 119.713 0.018 . 54 284 21 GLY CA C 45.440 0.020 . 55 285 22 ASN H H 8.271 0.003 . 56 285 22 ASN CA C 53.324 0.048 . 57 285 22 ASN CB C 38.808 0.010 . 58 285 22 ASN N N 118.586 0.069 . 59 286 23 GLN H H 8.454 0.001 . 60 286 23 GLN CA C 56.233 0.014 . 61 286 23 GLN CB C 29.217 0.026 . 62 286 23 GLN N N 120.475 0.017 . 63 287 24 GLY H H 8.382 0.004 . 64 287 24 GLY CA C 45.500 0.026 . 65 287 24 GLY N N 109.430 0.030 . 66 288 25 GLY H H 8.031 0.002 . 67 288 25 GLY CA C 45.147 0.009 . 68 288 25 GLY N N 108.103 0.017 . 69 289 26 PHE H H 8.142 0.004 . 70 289 26 PHE CA C 58.001 0.000 . 71 289 26 PHE CB C 39.569 0.000 . 72 289 26 PHE N N 119.699 0.021 . 73 290 27 GLY CA C 45.440 0.020 . 74 291 28 ASN H H 8.273 0.001 . 75 291 28 ASN CA C 53.189 0.077 . 76 291 28 ASN CB C 38.913 0.069 . 77 291 28 ASN N N 118.561 0.020 . 78 292 29 SER H H 8.311 0.001 . 79 292 29 SER CA C 58.731 0.030 . 80 292 29 SER CB C 63.733 0.006 . 81 292 29 SER N N 116.160 0.027 . 82 293 30 ARG H H 8.371 0.000 . 83 293 30 ARG CA C 56.333 0.037 . 84 293 30 ARG CB C 30.518 0.012 . 85 293 30 ARG N N 122.444 0.011 . 86 294 31 GLY H H 8.324 0.001 . 87 294 31 GLY CA C 45.343 0.011 . 88 294 31 GLY N N 109.472 0.011 . 89 295 32 GLY H H 8.265 0.007 . 90 295 32 GLY CA C 45.366 0.029 . 91 295 32 GLY N N 108.585 0.060 . 92 296 33 GLY H H 8.275 0.000 . 93 296 33 GLY CA C 45.265 0.052 . 94 296 33 GLY N N 108.516 0.012 . 95 297 34 ALA H H 8.234 0.001 . 96 297 34 ALA CA C 52.625 0.016 . 97 297 34 ALA CB C 19.260 0.019 . 98 297 34 ALA N N 123.634 0.006 . 99 298 35 GLY H H 8.358 0.001 . 100 298 35 GLY CA C 45.372 0.013 . 101 298 35 GLY N N 107.962 0.016 . 102 299 36 LEU H H 8.098 0.002 . 103 299 36 LEU CA C 55.214 0.029 . 104 299 36 LEU CB C 42.379 0.050 . 105 299 36 LEU N N 121.280 0.007 . 106 300 37 GLY H H 8.414 0.002 . 107 300 37 GLY CA C 45.448 0.000 . 108 300 37 GLY N N 109.111 0.010 . 109 301 38 ASN CA C 53.157 0.000 . 110 301 38 ASN CB C 38.800 0.000 . 111 302 39 ASN H H 8.460 0.002 . 112 302 39 ASN CA C 53.438 0.018 . 113 302 39 ASN CB C 38.722 0.007 . 114 302 39 ASN N N 119.020 0.004 . 115 303 40 GLN H H 8.336 0.001 . 116 303 40 GLN CA C 56.276 0.059 . 117 303 40 GLN CB C 29.241 0.025 . 118 303 40 GLN N N 120.368 0.011 . 119 304 41 GLY H H 8.386 0.006 . 120 304 41 GLY CA C 45.474 0.000 . 121 304 41 GLY N N 109.465 0.025 . 122 305 42 SER CA C 58.413 0.000 . 123 305 42 SER CB C 63.921 0.013 . 124 306 43 ASN H H 8.494 0.002 . 125 306 43 ASN CA C 53.355 0.071 . 126 306 43 ASN CB C 38.552 0.018 . 127 306 43 ASN N N 120.438 0.011 . 128 307 44 MET H H 8.305 0.003 . 129 307 44 MET CA C 55.716 0.064 . 130 307 44 MET CB C 32.542 0.029 . 131 307 44 MET N N 120.322 0.068 . 132 308 45 GLY H H 8.374 0.002 . 133 308 45 GLY CA C 45.485 0.011 . 134 308 45 GLY N N 109.543 0.043 . 135 309 46 GLY H H 8.235 0.001 . 136 309 46 GLY CA C 45.394 0.055 . 137 309 46 GLY N N 108.585 0.005 . 138 310 47 GLY H H 8.292 0.001 . 139 310 47 GLY CA C 45.277 0.010 . 140 310 47 GLY N N 108.777 0.005 . 141 311 48 MET H H 8.175 0.001 . 142 311 48 MET CA C 55.420 0.036 . 143 311 48 MET CB C 32.797 0.016 . 144 311 48 MET N N 119.361 0.005 . 145 312 49 ASN H H 8.316 0.001 . 146 312 49 ASN CA C 53.016 0.077 . 147 312 49 ASN CB C 38.767 0.003 . 148 312 49 ASN N N 119.397 0.020 . 149 313 50 PHE H H 8.210 0.001 . 150 313 50 PHE CA C 58.168 0.027 . 151 313 50 PHE CB C 39.322 0.013 . 152 313 50 PHE N N 120.881 0.008 . 153 314 51 GLY H H 8.282 0.001 . 154 314 51 GLY CA C 45.472 0.006 . 155 314 51 GLY N N 109.883 0.012 . 156 315 52 ALA H H 7.994 0.002 . 157 315 52 ALA CA C 52.687 0.047 . 158 315 52 ALA CB C 19.065 0.022 . 159 315 52 ALA N N 123.581 0.007 . 160 316 53 PHE H H 8.027 0.002 . 161 316 53 PHE CA C 57.530 0.028 . 162 316 53 PHE CB C 39.517 0.010 . 163 316 53 PHE N N 118.160 0.004 . 164 317 54 SER H H 8.011 0.002 . 165 317 54 SER CA C 58.277 0.078 . 166 317 54 SER CB C 63.972 0.014 . 167 317 54 SER N N 116.595 0.007 . 168 318 55 ILE H H 7.988 0.002 . 169 318 55 ILE CA C 60.866 0.040 . 170 318 55 ILE CB C 38.943 0.020 . 171 318 55 ILE N N 121.370 0.004 . 172 319 56 ASN H H 8.244 0.001 . 173 319 56 ASN CA C 51.251 0.000 . 174 319 56 ASN CB C 38.932 0.000 . 175 319 56 ASN N N 123.403 0.003 . 176 320 57 PRO CA C 64.726 0.036 . 177 320 57 PRO CB C 32.032 0.005 . 178 321 58 ALA H H 8.125 0.001 . 179 321 58 ALA CA C 53.943 0.083 . 180 321 58 ALA CB C 18.447 0.038 . 181 321 58 ALA N N 121.222 0.012 . 182 322 59 MET H H 7.955 0.001 . 183 322 59 MET CA C 56.485 0.017 . 184 322 59 MET CB C 32.701 0.097 . 185 322 59 MET N N 118.116 0.018 . 186 323 60 MET H H 7.968 0.002 . 187 323 60 MET CA C 57.045 0.054 . 188 323 60 MET CB C 32.583 0.072 . 189 323 60 MET N N 120.284 0.044 . 190 324 61 ALA H H 8.163 0.001 . 191 324 61 ALA CA C 53.950 0.024 . 192 324 61 ALA CB C 18.408 0.002 . 193 324 61 ALA N N 123.261 0.012 . 194 325 62 ALA H H 8.036 0.002 . 195 325 62 ALA CA C 53.838 0.035 . 196 325 62 ALA CB C 18.476 0.019 . 197 325 62 ALA N N 121.957 0.005 . 198 326 63 ALA H H 8.021 0.002 . 199 326 63 ALA CA C 53.815 0.027 . 200 326 63 ALA CB C 18.582 0.025 . 201 326 63 ALA N N 121.973 0.006 . 202 327 64 GLN H H 8.073 0.001 . 203 327 64 GLN CA C 57.347 0.025 . 204 327 64 GLN CB C 28.834 0.021 . 205 327 64 GLN N N 117.843 0.006 . 206 328 65 ALA H H 8.025 0.002 . 207 328 65 ALA CA C 53.784 0.011 . 208 328 65 ALA CB C 18.552 0.010 . 209 328 65 ALA N N 122.958 0.010 . 210 329 66 ALA H H 7.897 0.001 . 211 329 66 ALA CA C 53.365 0.055 . 212 329 66 ALA CB C 18.683 0.020 . 213 329 66 ALA N N 121.105 0.006 . 214 330 67 LEU H H 7.800 0.001 . 215 330 67 LEU CA C 55.959 0.021 . 216 330 67 LEU CB C 42.127 0.032 . 217 330 67 LEU N N 119.775 0.006 . 218 331 68 LYS H H 7.964 0.002 . 219 331 68 LYS CA C 57.095 0.069 . 220 331 68 LYS CB C 32.629 0.015 . 221 331 68 LYS N N 120.174 0.041 . 222 332 69 SER H H 8.050 0.002 . 223 332 69 SER CA C 58.823 0.003 . 224 332 69 SER CB C 63.748 0.020 . 225 332 69 SER N N 115.258 0.013 . 226 333 70 SER H H 8.135 0.002 . 227 333 70 SER CA C 58.975 0.096 . 228 333 70 SER CB C 63.679 0.030 . 229 333 70 SER N N 117.251 0.003 . 230 334 71 TRP H H 8.052 0.002 . 231 334 71 TRP CA C 57.885 0.043 . 232 334 71 TRP CB C 29.471 0.026 . 233 334 71 TRP N N 122.490 0.007 . 234 335 72 GLY H H 8.166 0.001 . 235 335 72 GLY CA C 45.714 0.040 . 236 335 72 GLY N N 109.425 0.008 . 237 336 73 MET H H 8.046 0.001 . 238 336 73 MET CA C 55.995 0.022 . 239 336 73 MET CB C 32.694 0.121 . 240 336 73 MET N N 119.600 0.021 . 241 337 74 MET H H 8.268 0.000 . 242 337 74 MET CA C 56.155 0.025 . 243 337 74 MET CB C 32.535 0.115 . 244 337 74 MET N N 119.806 0.005 . 245 338 75 GLY H H 8.264 0.001 . 246 338 75 GLY CA C 45.692 0.014 . 247 338 75 GLY N N 109.066 0.012 . 248 339 76 MET H H 8.047 0.002 . 249 339 76 MET CA C 55.987 0.030 . 250 339 76 MET CB C 32.852 0.027 . 251 339 76 MET N N 119.621 0.022 . 252 340 77 LEU H H 8.153 0.001 . 253 340 77 LEU CA C 55.497 0.045 . 254 340 77 LEU CB C 42.229 0.013 . 255 340 77 LEU N N 122.333 0.011 . 256 341 78 ALA H H 8.196 0.005 . 257 341 78 ALA CA C 53.070 0.034 . 258 341 78 ALA CB C 19.005 0.057 . 259 341 78 ALA N N 124.081 0.030 . 260 342 79 SER H H 8.085 0.001 . 261 342 79 SER CA C 58.749 0.020 . 262 342 79 SER CB C 63.688 0.020 . 263 342 79 SER N N 113.777 0.010 . 264 343 80 GLN H H 8.201 0.001 . 265 343 80 GLN CA C 56.150 0.046 . 266 343 80 GLN CB C 29.270 0.012 . 267 343 80 GLN N N 121.408 0.018 . 268 344 81 GLN H H 8.234 0.000 . 269 344 81 GLN CA C 56.165 0.013 . 270 344 81 GLN CB C 29.329 0.013 . 271 344 81 GLN N N 120.333 0.001 . 272 345 82 ASN H H 8.399 0.003 . 273 345 82 ASN CA C 53.438 0.022 . 274 345 82 ASN CB C 38.805 0.025 . 275 345 82 ASN N N 119.255 0.012 . 276 346 83 GLN H H 8.354 0.001 . 277 346 83 GLN CA C 56.046 0.044 . 278 346 83 GLN CB C 29.400 0.013 . 279 346 83 GLN N N 120.655 0.006 . 280 347 84 SER H H 8.337 0.001 . 281 347 84 SER CA C 58.442 0.028 . 282 347 84 SER CB C 64.069 0.031 . 283 347 84 SER N N 116.630 0.010 . 284 348 85 GLY H H 8.189 0.001 . 285 348 85 GLY CA C 44.707 0.000 . 286 348 85 GLY N N 110.453 0.009 . 287 349 86 PRO CA C 63.443 0.000 . 288 349 86 PRO CB C 32.055 0.025 . 289 350 87 SER H H 8.443 0.002 . 290 350 87 SER CA C 58.563 0.068 . 291 350 87 SER CB C 63.950 0.037 . 292 350 87 SER N N 115.844 0.005 . 293 351 88 GLY H H 8.322 0.000 . 294 351 88 GLY CA C 45.453 0.026 . 295 351 88 GLY N N 110.355 0.013 . 296 352 89 ASN H H 8.276 0.006 . 297 352 89 ASN CA C 53.229 0.068 . 298 352 89 ASN CB C 38.834 0.015 . 299 352 89 ASN N N 118.536 0.032 . 300 353 90 ASN H H 8.431 0.002 . 301 353 90 ASN CA C 53.482 0.017 . 302 353 90 ASN CB C 38.689 0.027 . 303 353 90 ASN N N 119.056 0.012 . 304 354 91 GLN H H 8.360 0.003 . 305 354 91 GLN CA C 56.263 0.023 . 306 354 91 GLN CB C 29.150 0.042 . 307 354 91 GLN N N 120.041 0.015 . 308 355 92 ASN H H 8.427 0.002 . 309 355 92 ASN CA C 53.482 0.017 . 310 355 92 ASN CB C 38.689 0.027 . 311 355 92 ASN N N 119.032 0.015 . 312 356 93 GLN H H 8.358 0.002 . 313 356 93 GLN CA C 56.293 0.008 . 314 356 93 GLN CB C 29.234 0.025 . 315 356 93 GLN N N 120.050 0.011 . 316 357 94 GLY H H 8.407 0.002 . 317 357 94 GLY CA C 45.442 0.017 . 318 357 94 GLY N N 109.221 0.040 . 319 358 95 ASN H H 8.272 0.002 . 320 358 95 ASN CA C 53.272 0.018 . 321 358 95 ASN CB C 38.783 0.055 . 322 358 95 ASN N N 118.531 0.041 . 323 359 96 MET H H 8.286 0.008 . 324 359 96 MET CA C 55.724 0.033 . 325 359 96 MET CB C 32.695 0.044 . 326 359 96 MET N N 120.390 0.050 . 327 360 97 GLN H H 8.329 0.001 . 328 360 97 GLN CA C 55.896 0.006 . 329 360 97 GLN CB C 29.214 0.036 . 330 360 97 GLN N N 121.223 0.010 . 331 361 98 ARG H H 8.287 0.001 . 332 361 98 ARG CA C 55.938 0.042 . 333 361 98 ARG CB C 31.076 0.016 . 334 361 98 ARG N N 122.314 0.008 . 335 362 99 GLU H H 8.416 0.001 . 336 362 99 GLU CA C 54.522 0.000 . 337 362 99 GLU CB C 29.623 0.000 . 338 362 99 GLU N N 123.158 0.012 . 339 363 100 PRO CA C 63.565 0.074 . 340 363 100 PRO CB C 32.025 0.000 . 341 364 101 ASN H H 8.470 0.002 . 342 364 101 ASN CA C 53.495 0.025 . 343 364 101 ASN CB C 38.599 0.010 . 344 364 101 ASN N N 117.847 0.010 . 345 365 102 GLN H H 8.210 0.001 . 346 365 102 GLN CA C 55.928 0.055 . 347 365 102 GLN CB C 29.436 0.019 . 348 365 102 GLN N N 120.589 0.013 . 349 366 103 ALA H H 8.221 0.000 . 350 366 103 ALA CA C 52.538 0.022 . 351 366 103 ALA CB C 19.111 0.026 . 352 366 103 ALA N N 124.745 0.011 . 353 367 104 PHE H H 8.142 0.001 . 354 367 104 PHE CA C 57.831 0.049 . 355 367 104 PHE CB C 39.525 0.010 . 356 367 104 PHE N N 119.289 0.012 . 357 368 105 GLY H H 8.253 0.007 . 358 368 105 GLY CA C 45.395 0.031 . 359 368 105 GLY N N 110.620 0.043 . 360 369 106 SER H H 8.218 0.002 . 361 369 106 SER CA C 58.600 0.059 . 362 369 106 SER CB C 63.972 0.020 . 363 369 106 SER N N 115.508 0.009 . 364 370 107 GLY H H 8.461 0.002 . 365 370 107 GLY CA C 45.445 0.000 . 366 370 107 GLY N N 110.670 0.079 . 367 371 108 ASN CA C 53.206 0.000 . 368 371 108 ASN CB C 38.810 0.000 . 369 372 109 ASN H H 8.403 0.001 . 370 372 109 ASN CA C 53.347 0.044 . 371 372 109 ASN CB C 38.872 0.031 . 372 372 109 ASN N N 119.236 0.014 . 373 373 110 SER H H 8.189 0.001 . 374 373 110 SER CA C 58.660 0.044 . 375 373 110 SER CB C 63.768 0.001 . 376 373 110 SER N N 115.678 0.010 . 377 374 111 TYR H H 8.179 0.001 . 378 374 111 TYR CA C 58.019 0.040 . 379 374 111 TYR CB C 38.627 0.011 . 380 374 111 TYR N N 121.970 0.012 . 381 375 112 SER H H 8.199 0.001 . 382 375 112 SER CA C 58.296 0.003 . 383 375 112 SER CB C 63.914 0.018 . 384 375 112 SER N N 117.822 0.010 . 385 376 113 GLY H H 7.864 0.001 . 386 376 113 GLY CA C 45.392 0.019 . 387 376 113 GLY N N 110.351 0.006 . 388 377 114 SER H H 8.178 0.004 . 389 377 114 SER CA C 58.468 0.033 . 390 377 114 SER CB C 63.923 0.038 . 391 377 114 SER N N 115.395 0.080 . 392 378 115 ASN H H 8.483 0.003 . 393 378 115 ASN CA C 53.270 0.051 . 394 378 115 ASN CB C 38.790 0.008 . 395 378 115 ASN N N 120.708 0.047 . 396 379 116 SER H H 8.262 0.001 . 397 379 116 SER CA C 58.842 0.031 . 398 379 116 SER CB C 63.829 0.034 . 399 379 116 SER N N 116.006 0.009 . 400 380 117 GLY H H 8.363 0.002 . 401 380 117 GLY CA C 45.399 0.014 . 402 380 117 GLY N N 110.709 0.010 . 403 381 118 ALA H H 7.965 0.002 . 404 381 118 ALA CA C 52.415 0.014 . 405 381 118 ALA CB C 19.327 0.018 . 406 381 118 ALA N N 123.483 0.005 . 407 382 119 ALA H H 8.128 0.001 . 408 382 119 ALA CA C 52.407 0.019 . 409 382 119 ALA CB C 19.065 0.033 . 410 382 119 ALA N N 123.002 0.003 . 411 383 120 ILE H H 7.946 0.002 . 412 383 120 ILE CA C 61.299 0.048 . 413 383 120 ILE CB C 38.681 0.028 . 414 383 120 ILE N N 119.463 0.006 . 415 384 121 GLY H H 8.266 0.001 . 416 384 121 GLY CA C 45.259 0.018 . 417 384 121 GLY N N 112.237 0.009 . 418 385 122 TRP H H 8.024 0.002 . 419 385 122 TRP CA C 57.543 0.015 . 420 385 122 TRP CB C 29.617 0.034 . 421 385 122 TRP N N 121.153 0.005 . 422 386 123 GLY H H 8.266 0.000 . 423 386 123 GLY CA C 45.422 0.009 . 424 386 123 GLY N N 110.673 0.021 . 425 387 124 SER H H 8.081 0.002 . 426 387 124 SER CA C 58.398 0.041 . 427 387 124 SER CB C 63.986 0.011 . 428 387 124 SER N N 115.582 0.010 . 429 388 125 ALA H H 8.352 0.001 . 430 388 125 ALA CA C 52.716 0.016 . 431 388 125 ALA CB C 19.131 0.025 . 432 388 125 ALA N N 125.666 0.009 . 433 389 126 SER H H 8.189 0.001 . 434 389 126 SER CA C 58.545 0.032 . 435 389 126 SER CB C 63.757 0.007 . 436 389 126 SER N N 114.411 0.007 . 437 390 127 ASN H H 8.297 0.001 . 438 390 127 ASN CA C 53.198 0.065 . 439 390 127 ASN CB C 38.820 0.009 . 440 390 127 ASN N N 120.475 0.008 . 441 391 128 ALA H H 8.186 0.001 . 442 391 128 ALA CA C 52.961 0.050 . 443 391 128 ALA CB C 19.118 0.028 . 444 391 128 ALA N N 124.020 0.011 . 445 392 129 GLY H H 8.289 0.001 . 446 392 129 GLY CA C 45.378 0.031 . 447 392 129 GLY N N 107.832 0.017 . 448 393 130 SER H H 8.177 0.003 . 449 393 130 SER CA C 58.545 0.041 . 450 393 130 SER CB C 63.968 0.028 . 451 393 130 SER N N 115.412 0.057 . 452 394 131 GLY H H 8.460 0.002 . 453 394 131 GLY CA C 45.398 0.035 . 454 394 131 GLY N N 110.813 0.077 . 455 395 132 SER H H 8.218 0.002 . 456 395 132 SER CA C 58.628 0.036 . 457 395 132 SER CB C 63.957 0.004 . 458 395 132 SER N N 115.508 0.009 . 459 396 133 GLY H H 8.377 0.005 . 460 396 133 GLY CA C 45.283 0.079 . 461 396 133 GLY N N 110.493 0.091 . 462 397 134 PHE H H 8.109 0.002 . 463 397 134 PHE CA C 57.941 0.019 . 464 397 134 PHE CB C 39.521 0.001 . 465 397 134 PHE N N 120.206 0.016 . 466 398 135 ASN H H 8.415 0.001 . 467 398 135 ASN CA C 53.096 0.046 . 468 398 135 ASN CB C 38.784 0.013 . 469 398 135 ASN N N 121.478 0.009 . 470 399 136 GLY H H 7.788 0.001 . 471 399 136 GLY CA C 45.505 0.100 . 472 399 136 GLY N N 108.466 0.010 . 473 400 137 GLY H H 8.109 0.001 . 474 400 137 GLY CA C 45.095 0.078 . 475 400 137 GLY N N 108.286 0.001 . 476 401 138 PHE H H 8.116 0.001 . 477 401 138 PHE CA C 58.035 0.051 . 478 401 138 PHE CB C 39.539 0.021 . 479 401 138 PHE N N 119.917 0.021 . 480 402 139 GLY H H 8.370 0.002 . 481 402 139 GLY CA C 45.368 0.021 . 482 402 139 GLY N N 110.722 0.023 . 483 403 140 SER H H 8.174 0.001 . 484 403 140 SER CA C 58.394 0.107 . 485 403 140 SER CB C 64.037 0.062 . 486 403 140 SER N N 115.479 0.026 . 487 404 141 SER H H 8.397 0.002 . 488 404 141 SER CA C 58.652 0.066 . 489 404 141 SER CB C 63.773 0.039 . 490 404 141 SER N N 117.560 0.003 . 491 405 142 MET H H 8.350 0.001 . 492 405 142 MET CA C 55.787 0.031 . 493 405 142 MET CB C 32.698 0.044 . 494 405 142 MET N N 121.702 0.008 . 495 406 143 ASP H H 8.199 0.001 . 496 406 143 ASP CA C 54.383 0.040 . 497 406 143 ASP CB C 41.252 0.036 . 498 406 143 ASP N N 120.944 0.011 . 499 407 144 SER H H 8.209 0.001 . 500 407 144 SER CA C 58.917 0.028 . 501 407 144 SER CB C 63.585 0.017 . 502 407 144 SER N N 116.573 0.007 . 503 408 145 LYS H H 8.278 0.001 . 504 408 145 LYS CA C 56.602 0.045 . 505 408 145 LYS CB C 32.621 0.006 . 506 408 145 LYS N N 122.510 0.010 . 507 409 146 SER H H 8.172 0.001 . 508 409 146 SER CA C 58.555 0.053 . 509 409 146 SER CB C 63.825 0.005 . 510 409 146 SER N N 116.070 0.011 . 511 410 147 SER H H 8.254 0.000 . 512 410 147 SER CA C 58.745 0.055 . 513 410 147 SER CB C 63.808 0.008 . 514 410 147 SER N N 117.426 0.007 . 515 411 148 GLY H H 8.268 0.000 . 516 411 148 GLY CA C 45.347 0.008 . 517 411 148 GLY N N 110.236 0.015 . 518 412 149 TRP H H 8.001 0.002 . 519 412 149 TRP CA C 57.586 0.022 . 520 412 149 TRP CB C 29.559 0.001 . 521 412 149 TRP N N 120.856 0.003 . 522 413 150 GLY H H 8.224 0.001 . 523 413 150 GLY CA C 45.506 0.013 . 524 413 150 GLY N N 111.390 0.008 . 525 414 151 MET H H 7.635 0.002 . 526 414 151 MET CA C 56.911 0.000 . 527 414 151 MET CB C 33.758 0.000 . 528 414 151 MET N N 124.566 0.008 . stop_ save_