data_26826 ####################### # 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 A321G ; _BMRB_accession_number 26826 _BMRB_flat_file_name bmr26826.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" 255 "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' 26827 'A321V mutant' 26828 'A326P mutant' 26829 'Q331K 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_1 _Saveframe_category molecular_system _Mol_system_name 'A321G TDP-43_267-414 Monomer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'A321G TDP-43_267-414 Monomer' $A321G_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_A321G_TDP-43_267-414 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A321G_TDP-43_267-414 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 151 _Mol_residue_sequence ; GHMNRQLERSGRFGGNPGGF GNQGGFGNSRGGGAGLGNNQ GSNMGGGMNFGAFSINPGMM AAAQAALQSSWGMMGMLASQ 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 GLY 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 GLN 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 $A321G_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 $A321G_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 $A321G_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-A321G_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 'A321G 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 56.465 0.000 . 2 268 5 ARG CB C 30.572 0.021 . 3 269 6 GLN H H 8.404 0.001 . 4 269 6 GLN CA C 56.243 0.039 . 5 269 6 GLN CB C 29.144 0.021 . 6 269 6 GLN N N 121.095 0.009 . 7 270 7 LEU H H 8.199 0.001 . 8 270 7 LEU CA C 55.375 0.038 . 9 270 7 LEU CB C 42.291 0.011 . 10 270 7 LEU N N 122.909 0.010 . 11 271 8 GLU H H 8.325 0.001 . 12 271 8 GLU CA C 56.797 0.023 . 13 271 8 GLU CB C 30.205 0.012 . 14 271 8 GLU N N 121.844 0.007 . 15 272 9 ARG H H 8.366 0.001 . 16 272 9 ARG CA C 56.375 0.080 . 17 272 9 ARG CB C 30.591 0.028 . 18 272 9 ARG N N 121.847 0.008 . 19 273 10 SER H H 8.276 0.000 . 20 273 10 SER CA C 58.636 0.000 . 21 273 10 SER CB C 63.963 0.000 . 22 273 10 SER N N 116.309 0.012 . 23 274 11 GLY CA C 45.378 0.011 . 24 275 12 ARG H H 8.068 0.002 . 25 275 12 ARG CA C 56.292 0.011 . 26 275 12 ARG CB C 30.633 0.008 . 27 275 12 ARG N N 120.347 0.009 . 28 276 13 PHE H H 8.313 0.002 . 29 276 13 PHE CA C 57.602 0.034 . 30 276 13 PHE CB C 39.418 0.015 . 31 276 13 PHE N N 120.878 0.010 . 32 277 14 GLY H H 8.267 0.003 . 33 277 14 GLY CA C 45.380 0.045 . 34 277 14 GLY N N 110.718 0.028 . 35 278 15 GLY H H 7.894 0.001 . 36 278 15 GLY CA C 44.987 0.045 . 37 278 15 GLY N N 107.823 0.000 . 38 279 16 ASN H H 8.335 0.001 . 39 279 16 ASN CA C 51.339 0.000 . 40 279 16 ASN CB C 38.888 0.000 . 41 279 16 ASN N N 119.020 0.010 . 42 280 17 PRO CA C 63.852 0.038 . 43 280 17 PRO CB C 31.884 0.016 . 44 281 18 GLY H H 8.385 0.001 . 45 281 18 GLY CA C 45.348 0.049 . 46 281 18 GLY N N 108.613 0.011 . 47 282 19 GLY H H 8.034 0.004 . 48 282 19 GLY CA C 45.170 0.010 . 49 282 19 GLY N N 108.137 0.012 . 50 283 20 PHE H H 8.136 0.002 . 51 283 20 PHE CA C 57.985 0.000 . 52 283 20 PHE CB C 39.553 0.000 . 53 283 20 PHE N N 119.711 0.020 . 54 284 21 GLY CA C 45.465 0.002 . 55 285 22 ASN H H 8.269 0.004 . 56 285 22 ASN CA C 53.308 0.041 . 57 285 22 ASN CB C 38.800 0.004 . 58 285 22 ASN N N 118.572 0.071 . 59 286 23 GLN H H 8.451 0.001 . 60 286 23 GLN CA C 56.231 0.023 . 61 286 23 GLN CB C 29.179 0.046 . 62 286 23 GLN N N 120.471 0.018 . 63 287 24 GLY H H 8.380 0.006 . 64 287 24 GLY CA C 45.445 0.048 . 65 287 24 GLY N N 109.421 0.048 . 66 288 25 GLY H H 8.032 0.001 . 67 288 25 GLY CA C 45.170 0.010 . 68 288 25 GLY N N 108.117 0.018 . 69 289 26 PHE H H 8.139 0.004 . 70 289 26 PHE CA C 57.985 0.000 . 71 289 26 PHE CB C 39.553 0.000 . 72 289 26 PHE N N 119.697 0.027 . 73 290 27 GLY CA C 45.465 0.002 . 74 291 28 ASN H H 8.271 0.001 . 75 291 28 ASN CA C 53.218 0.075 . 76 291 28 ASN CB C 38.888 0.059 . 77 291 28 ASN N N 118.549 0.028 . 78 292 29 SER H H 8.309 0.001 . 79 292 29 SER CA C 58.746 0.070 . 80 292 29 SER CB C 63.724 0.021 . 81 292 29 SER N N 116.167 0.016 . 82 293 30 ARG H H 8.367 0.001 . 83 293 30 ARG CA C 56.310 0.053 . 84 293 30 ARG CB C 30.528 0.014 . 85 293 30 ARG N N 122.434 0.014 . 86 294 31 GLY H H 8.322 0.001 . 87 294 31 GLY CA C 45.344 0.013 . 88 294 31 GLY N N 109.470 0.019 . 89 295 32 GLY H H 8.261 0.008 . 90 295 32 GLY CA C 45.339 0.008 . 91 295 32 GLY N N 108.588 0.055 . 92 296 33 GLY H H 8.272 0.001 . 93 296 33 GLY CA C 45.268 0.046 . 94 296 33 GLY N N 108.521 0.012 . 95 297 34 ALA H H 8.232 0.000 . 96 297 34 ALA CA C 52.616 0.013 . 97 297 34 ALA CB C 19.288 0.011 . 98 297 34 ALA N N 123.625 0.006 . 99 298 35 GLY H H 8.355 0.001 . 100 298 35 GLY CA C 45.375 0.012 . 101 298 35 GLY N N 107.967 0.021 . 102 299 36 LEU H H 8.095 0.001 . 103 299 36 LEU CA C 55.230 0.037 . 104 299 36 LEU CB C 42.392 0.007 . 105 299 36 LEU N N 121.276 0.005 . 106 300 37 GLY H H 8.413 0.002 . 107 300 37 GLY CA C 45.462 0.000 . 108 300 37 GLY N N 109.109 0.015 . 109 301 38 ASN CA C 53.132 0.000 . 110 301 38 ASN CB C 38.797 0.000 . 111 302 39 ASN H H 8.458 0.002 . 112 302 39 ASN CA C 53.437 0.025 . 113 302 39 ASN CB C 38.709 0.011 . 114 302 39 ASN N N 119.003 0.002 . 115 303 40 GLN H H 8.335 0.001 . 116 303 40 GLN CA C 56.282 0.042 . 117 303 40 GLN CB C 29.233 0.020 . 118 303 40 GLN N N 120.368 0.016 . 119 304 41 GLY H H 8.385 0.006 . 120 304 41 GLY CA C 45.494 0.000 . 121 304 41 GLY N N 109.466 0.017 . 122 305 42 SER CA C 58.381 0.000 . 123 305 42 SER CB C 63.913 0.003 . 124 306 43 ASN H H 8.493 0.001 . 125 306 43 ASN CA C 53.361 0.067 . 126 306 43 ASN CB C 38.545 0.015 . 127 306 43 ASN N N 120.421 0.011 . 128 307 44 MET H H 8.303 0.003 . 129 307 44 MET CA C 55.696 0.061 . 130 307 44 MET CB C 32.549 0.038 . 131 307 44 MET N N 120.309 0.069 . 132 308 45 GLY H H 8.372 0.001 . 133 308 45 GLY CA C 45.493 0.001 . 134 308 45 GLY N N 109.539 0.038 . 135 309 46 GLY H H 8.232 0.000 . 136 309 46 GLY CA C 45.400 0.042 . 137 309 46 GLY N N 108.580 0.006 . 138 310 47 GLY H H 8.290 0.001 . 139 310 47 GLY CA C 45.289 0.010 . 140 310 47 GLY N N 108.764 0.004 . 141 311 48 MET H H 8.172 0.001 . 142 311 48 MET CA C 55.401 0.052 . 143 311 48 MET CB C 32.793 0.009 . 144 311 48 MET N N 119.354 0.009 . 145 312 49 ASN H H 8.315 0.001 . 146 312 49 ASN CA C 53.002 0.072 . 147 312 49 ASN CB C 38.768 0.002 . 148 312 49 ASN N N 119.371 0.010 . 149 313 50 PHE H H 8.204 0.001 . 150 313 50 PHE CA C 58.167 0.048 . 151 313 50 PHE CB C 39.333 0.011 . 152 313 50 PHE N N 120.852 0.011 . 153 314 51 GLY H H 8.278 0.001 . 154 314 51 GLY CA C 45.460 0.011 . 155 314 51 GLY N N 109.892 0.027 . 156 315 52 ALA H H 7.989 0.002 . 157 315 52 ALA CA C 52.663 0.048 . 158 315 52 ALA CB C 19.041 0.024 . 159 315 52 ALA N N 123.554 0.009 . 160 316 53 PHE H H 8.031 0.002 . 161 316 53 PHE CA C 57.545 0.001 . 162 316 53 PHE CB C 39.516 0.010 . 163 316 53 PHE N N 118.194 0.006 . 164 317 54 SER H H 8.013 0.002 . 165 317 54 SER CA C 58.180 0.054 . 166 317 54 SER CB C 63.964 0.026 . 167 317 54 SER N N 116.619 0.009 . 168 318 55 ILE H H 8.004 0.002 . 169 318 55 ILE CA C 60.974 0.060 . 170 318 55 ILE CB C 38.903 0.024 . 171 318 55 ILE N N 121.400 0.006 . 172 319 56 ASN H H 8.290 0.001 . 173 319 56 ASN CA C 51.236 0.000 . 174 319 56 ASN CB C 38.992 0.000 . 175 319 56 ASN N N 123.070 0.006 . 176 320 57 PRO CA C 64.300 0.070 . 177 320 57 PRO CB C 31.975 0.018 . 178 321 58 GLY H H 8.416 0.002 . 179 321 58 GLY CA C 45.791 0.018 . 180 321 58 GLY N N 107.898 0.011 . 181 322 59 MET H H 7.956 0.002 . 182 322 59 MET CA C 56.213 0.034 . 183 322 59 MET CB C 32.835 0.066 . 184 322 59 MET N N 119.961 0.009 . 185 323 60 MET H H 8.159 0.001 . 186 323 60 MET CA C 56.405 0.024 . 187 323 60 MET CB C 32.702 0.074 . 188 323 60 MET N N 120.634 0.003 . 189 324 61 ALA H H 8.234 0.001 . 190 324 61 ALA CA C 53.507 0.036 . 191 324 61 ALA CB C 18.693 0.033 . 192 324 61 ALA N N 124.122 0.011 . 193 325 62 ALA H H 8.146 0.001 . 194 325 62 ALA CA C 53.562 0.029 . 195 325 62 ALA CB C 18.689 0.009 . 196 325 62 ALA N N 122.339 0.004 . 197 326 63 ALA H H 8.082 0.002 . 198 326 63 ALA CA C 53.591 0.011 . 199 326 63 ALA CB C 18.693 0.019 . 200 326 63 ALA N N 121.995 0.004 . 201 327 64 GLN H H 8.067 0.001 . 202 327 64 GLN CA C 57.087 0.047 . 203 327 64 GLN CB C 28.916 0.020 . 204 327 64 GLN N N 118.226 0.010 . 205 328 65 ALA H H 8.089 0.001 . 206 328 65 ALA CA C 53.618 0.015 . 207 328 65 ALA CB C 18.670 0.024 . 208 328 65 ALA N N 123.420 0.007 . 209 329 66 ALA H H 7.952 0.001 . 210 329 66 ALA CA C 53.286 0.073 . 211 329 66 ALA CB C 18.718 0.025 . 212 329 66 ALA N N 121.303 0.006 . 213 330 67 LEU H H 7.855 0.001 . 214 330 67 LEU CA C 55.884 0.026 . 215 330 67 LEU CB C 42.126 0.038 . 216 330 67 LEU N N 119.902 0.008 . 217 331 68 GLN H H 8.061 0.001 . 218 331 68 GLN CA C 56.513 0.027 . 219 331 68 GLN CB C 29.014 0.038 . 220 331 68 GLN N N 119.334 0.011 . 221 332 69 SER H H 8.122 0.001 . 222 332 69 SER CA C 58.935 0.002 . 223 332 69 SER CB C 63.703 0.002 . 224 332 69 SER N N 115.565 0.015 . 225 333 70 SER H H 8.121 0.001 . 226 333 70 SER CA C 58.980 0.044 . 227 333 70 SER CB C 63.605 0.048 . 228 333 70 SER N N 117.182 0.013 . 229 334 71 TRP H H 8.029 0.002 . 230 334 71 TRP CA C 57.927 0.042 . 231 334 71 TRP CB C 29.458 0.037 . 232 334 71 TRP N N 122.401 0.008 . 233 335 72 GLY H H 8.166 0.001 . 234 335 72 GLY CA C 45.725 0.051 . 235 335 72 GLY N N 109.296 0.010 . 236 336 73 MET H H 8.043 0.002 . 237 336 73 MET CA C 56.012 0.034 . 238 336 73 MET CB C 32.670 0.135 . 239 336 73 MET N N 119.591 0.031 . 240 337 74 MET H H 8.264 0.000 . 241 337 74 MET CA C 56.196 0.018 . 242 337 74 MET CB C 32.469 0.102 . 243 337 74 MET N N 119.750 0.007 . 244 338 75 GLY H H 8.259 0.001 . 245 338 75 GLY CA C 45.708 0.032 . 246 338 75 GLY N N 109.035 0.008 . 247 339 76 MET H H 8.043 0.002 . 248 339 76 MET CA C 56.019 0.026 . 249 339 76 MET CB C 32.864 0.049 . 250 339 76 MET N N 119.618 0.025 . 251 340 77 LEU H H 8.150 0.001 . 252 340 77 LEU CA C 55.516 0.065 . 253 340 77 LEU CB C 42.240 0.015 . 254 340 77 LEU N N 122.298 0.010 . 255 341 78 ALA H H 8.193 0.003 . 256 341 78 ALA CA C 53.082 0.019 . 257 341 78 ALA CB C 18.978 0.045 . 258 341 78 ALA N N 124.054 0.016 . 259 342 79 SER H H 8.080 0.002 . 260 342 79 SER CA C 58.754 0.048 . 261 342 79 SER CB C 63.678 0.017 . 262 342 79 SER N N 113.751 0.007 . 263 343 80 GLN H H 8.195 0.002 . 264 343 80 GLN CA C 56.173 0.051 . 265 343 80 GLN CB C 29.288 0.004 . 266 343 80 GLN N N 121.392 0.012 . 267 344 81 GLN H H 8.228 0.000 . 268 344 81 GLN CA C 56.173 0.006 . 269 344 81 GLN CB C 29.309 0.007 . 270 344 81 GLN N N 120.292 0.003 . 271 345 82 ASN H H 8.396 0.003 . 272 345 82 ASN CA C 53.433 0.027 . 273 345 82 ASN CB C 38.801 0.032 . 274 345 82 ASN N N 119.231 0.015 . 275 346 83 GLN H H 8.351 0.001 . 276 346 83 GLN CA C 56.043 0.043 . 277 346 83 GLN CB C 29.390 0.023 . 278 346 83 GLN N N 120.632 0.011 . 279 347 84 SER H H 8.335 0.000 . 280 347 84 SER CA C 58.454 0.050 . 281 347 84 SER CB C 64.058 0.040 . 282 347 84 SER N N 116.611 0.010 . 283 348 85 GLY H H 8.186 0.001 . 284 348 85 GLY CA C 44.698 0.000 . 285 348 85 GLY N N 110.453 0.011 . 286 349 86 PRO CA C 63.426 0.000 . 287 349 86 PRO CB C 32.047 0.003 . 288 350 87 SER H H 8.442 0.001 . 289 350 87 SER CA C 58.532 0.044 . 290 350 87 SER CB C 63.921 0.032 . 291 350 87 SER N N 115.843 0.005 . 292 351 88 GLY H H 8.321 0.001 . 293 351 88 GLY CA C 45.469 0.006 . 294 351 88 GLY N N 110.353 0.013 . 295 352 89 ASN H H 8.274 0.007 . 296 352 89 ASN CA C 53.217 0.077 . 297 352 89 ASN CB C 38.810 0.006 . 298 352 89 ASN N N 118.526 0.030 . 299 353 90 ASN H H 8.430 0.002 . 300 353 90 ASN CA C 53.519 0.028 . 301 353 90 ASN CB C 38.676 0.025 . 302 353 90 ASN N N 119.054 0.011 . 303 354 91 GLN H H 8.360 0.003 . 304 354 91 GLN CA C 56.234 0.033 . 305 354 91 GLN CB C 29.155 0.015 . 306 354 91 GLN N N 120.020 0.010 . 307 355 92 ASN H H 8.426 0.002 . 308 355 92 ASN CA C 53.519 0.028 . 309 355 92 ASN CB C 38.676 0.025 . 310 355 92 ASN N N 119.029 0.019 . 311 356 93 GLN H H 8.359 0.002 . 312 356 93 GLN CA C 56.290 0.007 . 313 356 93 GLN CB C 29.225 0.041 . 314 356 93 GLN N N 120.026 0.011 . 315 357 94 GLY H H 8.407 0.001 . 316 357 94 GLY CA C 45.464 0.002 . 317 357 94 GLY N N 109.215 0.033 . 318 358 95 ASN H H 8.270 0.002 . 319 358 95 ASN CA C 53.279 0.013 . 320 358 95 ASN CB C 38.769 0.058 . 321 358 95 ASN N N 118.519 0.040 . 322 359 96 MET H H 8.284 0.008 . 323 359 96 MET CA C 55.705 0.023 . 324 359 96 MET CB C 32.675 0.033 . 325 359 96 MET N N 120.387 0.050 . 326 360 97 GLN H H 8.328 0.001 . 327 360 97 GLN CA C 55.891 0.011 . 328 360 97 GLN CB C 29.254 0.006 . 329 360 97 GLN N N 121.220 0.009 . 330 361 98 ARG H H 8.285 0.001 . 331 361 98 ARG CA C 55.927 0.059 . 332 361 98 ARG CB C 31.091 0.026 . 333 361 98 ARG N N 122.309 0.021 . 334 362 99 GLU H H 8.415 0.001 . 335 362 99 GLU CA C 54.507 0.000 . 336 362 99 GLU CB C 29.574 0.000 . 337 362 99 GLU N N 123.157 0.013 . 338 363 100 PRO CA C 63.501 0.059 . 339 363 100 PRO CB C 32.006 0.029 . 340 364 101 ASN H H 8.470 0.001 . 341 364 101 ASN CA C 53.514 0.039 . 342 364 101 ASN CB C 38.603 0.017 . 343 364 101 ASN N N 117.838 0.006 . 344 365 102 GLN H H 8.209 0.001 . 345 365 102 GLN CA C 55.921 0.052 . 346 365 102 GLN CB C 29.448 0.025 . 347 365 102 GLN N N 120.602 0.021 . 348 366 103 ALA H H 8.221 0.000 . 349 366 103 ALA CA C 52.547 0.014 . 350 366 103 ALA CB C 19.096 0.027 . 351 366 103 ALA N N 124.746 0.014 . 352 367 104 PHE H H 8.142 0.001 . 353 367 104 PHE CA C 57.817 0.055 . 354 367 104 PHE CB C 39.518 0.007 . 355 367 104 PHE N N 119.298 0.008 . 356 368 105 GLY H H 8.252 0.006 . 357 368 105 GLY CA C 45.383 0.031 . 358 368 105 GLY N N 110.621 0.039 . 359 369 106 SER H H 8.216 0.002 . 360 369 106 SER CA C 58.563 0.057 . 361 369 106 SER CB C 63.971 0.016 . 362 369 106 SER N N 115.506 0.007 . 363 370 107 GLY H H 8.461 0.002 . 364 370 107 GLY CA C 45.451 0.000 . 365 370 107 GLY N N 110.637 0.050 . 366 371 108 ASN CA C 53.140 0.000 . 367 371 108 ASN CB C 38.819 0.000 . 368 372 109 ASN H H 8.401 0.002 . 369 372 109 ASN CA C 53.363 0.047 . 370 372 109 ASN CB C 38.850 0.010 . 371 372 109 ASN N N 119.229 0.004 . 372 373 110 SER H H 8.188 0.001 . 373 373 110 SER CA C 58.638 0.045 . 374 373 110 SER CB C 63.767 0.022 . 375 373 110 SER N N 115.676 0.016 . 376 374 111 TYR H H 8.178 0.001 . 377 374 111 TYR CA C 57.987 0.041 . 378 374 111 TYR CB C 38.619 0.029 . 379 374 111 TYR N N 121.971 0.009 . 380 375 112 SER H H 8.199 0.000 . 381 375 112 SER CA C 58.297 0.011 . 382 375 112 SER CB C 63.922 0.017 . 383 375 112 SER N N 117.823 0.009 . 384 376 113 GLY H H 7.863 0.001 . 385 376 113 GLY CA C 45.397 0.032 . 386 376 113 GLY N N 110.354 0.004 . 387 377 114 SER H H 8.176 0.004 . 388 377 114 SER CA C 58.476 0.038 . 389 377 114 SER CB C 63.925 0.043 . 390 377 114 SER N N 115.395 0.079 . 391 378 115 ASN H H 8.481 0.002 . 392 378 115 ASN CA C 53.233 0.032 . 393 378 115 ASN CB C 38.802 0.022 . 394 378 115 ASN N N 120.734 0.025 . 395 379 116 SER H H 8.261 0.001 . 396 379 116 SER CA C 58.854 0.057 . 397 379 116 SER CB C 63.819 0.031 . 398 379 116 SER N N 116.005 0.011 . 399 380 117 GLY H H 8.363 0.002 . 400 380 117 GLY CA C 45.395 0.002 . 401 380 117 GLY N N 110.700 0.013 . 402 381 118 ALA H H 7.965 0.002 . 403 381 118 ALA CA C 52.419 0.006 . 404 381 118 ALA CB C 19.348 0.023 . 405 381 118 ALA N N 123.482 0.007 . 406 382 119 ALA H H 8.128 0.001 . 407 382 119 ALA CA C 52.399 0.009 . 408 382 119 ALA CB C 19.041 0.030 . 409 382 119 ALA N N 123.007 0.002 . 410 383 120 ILE H H 7.946 0.001 . 411 383 120 ILE CA C 61.265 0.045 . 412 383 120 ILE CB C 38.672 0.027 . 413 383 120 ILE N N 119.461 0.006 . 414 384 121 GLY H H 8.266 0.000 . 415 384 121 GLY CA C 45.244 0.012 . 416 384 121 GLY N N 112.231 0.014 . 417 385 122 TRP H H 8.025 0.002 . 418 385 122 TRP CA C 57.576 0.026 . 419 385 122 TRP CB C 29.637 0.016 . 420 385 122 TRP N N 121.156 0.002 . 421 386 123 GLY H H 8.265 0.001 . 422 386 123 GLY CA C 45.431 0.017 . 423 386 123 GLY N N 110.677 0.017 . 424 387 124 SER H H 8.080 0.002 . 425 387 124 SER CA C 58.406 0.048 . 426 387 124 SER CB C 63.979 0.009 . 427 387 124 SER N N 115.582 0.004 . 428 388 125 ALA H H 8.352 0.001 . 429 388 125 ALA CA C 52.703 0.038 . 430 388 125 ALA CB C 19.128 0.012 . 431 388 125 ALA N N 125.670 0.008 . 432 389 126 SER H H 8.188 0.000 . 433 389 126 SER CA C 58.539 0.029 . 434 389 126 SER CB C 63.762 0.015 . 435 389 126 SER N N 114.414 0.006 . 436 390 127 ASN H H 8.297 0.001 . 437 390 127 ASN CA C 53.179 0.101 . 438 390 127 ASN CB C 38.815 0.015 . 439 390 127 ASN N N 120.481 0.015 . 440 391 128 ALA H H 8.187 0.002 . 441 391 128 ALA CA C 52.954 0.076 . 442 391 128 ALA CB C 19.080 0.033 . 443 391 128 ALA N N 124.024 0.008 . 444 392 129 GLY H H 8.289 0.001 . 445 392 129 GLY CA C 45.381 0.040 . 446 392 129 GLY N N 107.839 0.012 . 447 393 130 SER H H 8.175 0.003 . 448 393 130 SER CA C 58.510 0.003 . 449 393 130 SER CB C 63.955 0.022 . 450 393 130 SER N N 115.409 0.061 . 451 394 131 GLY H H 8.459 0.001 . 452 394 131 GLY CA C 45.392 0.043 . 453 394 131 GLY N N 110.850 0.070 . 454 395 132 SER H H 8.216 0.002 . 455 395 132 SER CA C 58.613 0.047 . 456 395 132 SER CB C 63.961 0.004 . 457 395 132 SER N N 115.506 0.007 . 458 396 133 GLY H H 8.377 0.005 . 459 396 133 GLY CA C 45.275 0.084 . 460 396 133 GLY N N 110.494 0.095 . 461 397 134 PHE H H 8.109 0.001 . 462 397 134 PHE CA C 57.954 0.067 . 463 397 134 PHE CB C 39.525 0.003 . 464 397 134 PHE N N 120.210 0.022 . 465 398 135 ASN H H 8.414 0.002 . 466 398 135 ASN CA C 53.054 0.048 . 467 398 135 ASN CB C 38.780 0.015 . 468 398 135 ASN N N 121.485 0.010 . 469 399 136 GLY H H 7.788 0.000 . 470 399 136 GLY CA C 45.501 0.103 . 471 399 136 GLY N N 108.470 0.016 . 472 400 137 GLY H H 8.106 0.001 . 473 400 137 GLY CA C 45.083 0.088 . 474 400 137 GLY N N 108.278 0.003 . 475 401 138 PHE H H 8.116 0.001 . 476 401 138 PHE CA C 58.021 0.039 . 477 401 138 PHE CB C 39.536 0.015 . 478 401 138 PHE N N 119.905 0.018 . 479 402 139 GLY H H 8.370 0.001 . 480 402 139 GLY CA C 45.358 0.028 . 481 402 139 GLY N N 110.727 0.021 . 482 403 140 SER H H 8.173 0.001 . 483 403 140 SER CA C 58.369 0.144 . 484 403 140 SER CB C 64.040 0.063 . 485 403 140 SER N N 115.481 0.031 . 486 404 141 SER H H 8.397 0.001 . 487 404 141 SER CA C 58.625 0.031 . 488 404 141 SER CB C 63.758 0.046 . 489 404 141 SER N N 117.558 0.004 . 490 405 142 MET H H 8.350 0.001 . 491 405 142 MET CA C 55.787 0.025 . 492 405 142 MET CB C 32.656 0.032 . 493 405 142 MET N N 121.709 0.010 . 494 406 143 ASP H H 8.198 0.001 . 495 406 143 ASP CA C 54.365 0.042 . 496 406 143 ASP CB C 41.262 0.025 . 497 406 143 ASP N N 120.947 0.021 . 498 407 144 SER H H 8.207 0.001 . 499 407 144 SER CA C 58.920 0.029 . 500 407 144 SER CB C 63.596 0.019 . 501 407 144 SER N N 116.572 0.011 . 502 408 145 LYS H H 8.277 0.001 . 503 408 145 LYS CA C 56.590 0.031 . 504 408 145 LYS CB C 32.639 0.020 . 505 408 145 LYS N N 122.514 0.007 . 506 409 146 SER H H 8.172 0.001 . 507 409 146 SER CA C 58.533 0.062 . 508 409 146 SER CB C 63.837 0.011 . 509 409 146 SER N N 116.081 0.006 . 510 410 147 SER H H 8.255 0.001 . 511 410 147 SER CA C 58.774 0.080 . 512 410 147 SER CB C 63.814 0.013 . 513 410 147 SER N N 117.432 0.005 . 514 411 148 GLY H H 8.268 0.002 . 515 411 148 GLY CA C 45.347 0.025 . 516 411 148 GLY N N 110.242 0.026 . 517 412 149 TRP H H 8.001 0.002 . 518 412 149 TRP CA C 57.601 0.014 . 519 412 149 TRP CB C 29.555 0.012 . 520 412 149 TRP N N 120.867 0.003 . 521 413 150 GLY H H 8.224 0.000 . 522 413 150 GLY CA C 45.488 0.020 . 523 413 150 GLY N N 111.412 0.007 . 524 414 151 MET H H 7.635 0.002 . 525 414 151 MET CA C 56.894 0.000 . 526 414 151 MET CB C 33.751 0.000 . 527 414 151 MET N N 124.573 0.007 . stop_ save_