data_27209 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1HN, 13C, and 15N Resonance Assignments of the human DNA Ligase 3 DNA-Binding Domain (residues 257-477) ; _BMRB_accession_number 27209 _BMRB_flat_file_name bmr27209.str _Entry_type original _Submission_date 2017-08-08 _Accession_date 2017-08-08 _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 Roth Braden M. . 2 Varney Kristen M. . 3 Weber David J. . 4 Tomkinson Alan E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 186 "13C chemical shifts" 589 "15N chemical shifts" 186 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-03-03 update BMRB 'update entry citation' 2019-07-10 original author 'original release' stop_ _Original_release_date 2017-08-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1HN, 13C, and 15N backbone resonance assignments of the human DNA ligase 3 DNA-binding domain (residues 257-477) ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 31093909 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Roth Braden M. . 2 Varney Kristen M. . 3 Yang Hui . . 4 Weber David J. . 5 Tomkinson Alan E. . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_volume 13 _Journal_issue 2 _Journal_ISSN 1874-270X _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 305 _Page_last 308 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LIG3DBD _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label LIG3DBD $LIG3DBD stop_ _System_molecular_weight 25195.8182 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LIG3DBD _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common LIG3DBD _Molecular_mass 25195.8182 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 222 _Mol_residue_sequence ; SRHKDCLLREFRKLCAMVAD NPSYNTKTQIIQDFLRKGSA GDGFHGDVYLTVKLLLPGVI KTVYNLNDKQIVKLFSRIFN CNPDDMARDLEQGDVSETIR VFFEQSKSFPPAAKSLLTIQ EVDEFLLRLSKLTKEDEQQQ ALQDIASRCTANDLKCIIRL IKHDLKMNSGAKHVLDALDP NAYEAFKASRNLQDVVERVL HNAQEVEKEPGQRRALSVQA SL ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 SER 2 257 ARG 3 258 HIS 4 259 LYS 5 260 ASP 6 261 CYS 7 262 LEU 8 263 LEU 9 264 ARG 10 265 GLU 11 266 PHE 12 267 ARG 13 268 LYS 14 269 LEU 15 270 CYS 16 271 ALA 17 272 MET 18 273 VAL 19 274 ALA 20 275 ASP 21 276 ASN 22 277 PRO 23 278 SER 24 279 TYR 25 280 ASN 26 281 THR 27 282 LYS 28 283 THR 29 284 GLN 30 285 ILE 31 286 ILE 32 287 GLN 33 288 ASP 34 289 PHE 35 290 LEU 36 291 ARG 37 292 LYS 38 293 GLY 39 294 SER 40 295 ALA 41 296 GLY 42 297 ASP 43 298 GLY 44 299 PHE 45 300 HIS 46 301 GLY 47 302 ASP 48 303 VAL 49 304 TYR 50 305 LEU 51 306 THR 52 307 VAL 53 308 LYS 54 309 LEU 55 310 LEU 56 311 LEU 57 312 PRO 58 313 GLY 59 314 VAL 60 315 ILE 61 316 LYS 62 317 THR 63 318 VAL 64 319 TYR 65 320 ASN 66 321 LEU 67 322 ASN 68 323 ASP 69 324 LYS 70 325 GLN 71 326 ILE 72 327 VAL 73 328 LYS 74 329 LEU 75 330 PHE 76 331 SER 77 332 ARG 78 333 ILE 79 334 PHE 80 335 ASN 81 336 CYS 82 337 ASN 83 338 PRO 84 339 ASP 85 340 ASP 86 341 MET 87 342 ALA 88 343 ARG 89 344 ASP 90 345 LEU 91 346 GLU 92 347 GLN 93 348 GLY 94 349 ASP 95 350 VAL 96 351 SER 97 352 GLU 98 353 THR 99 354 ILE 100 355 ARG 101 356 VAL 102 357 PHE 103 358 PHE 104 359 GLU 105 360 GLN 106 361 SER 107 362 LYS 108 363 SER 109 364 PHE 110 365 PRO 111 366 PRO 112 367 ALA 113 368 ALA 114 369 LYS 115 370 SER 116 371 LEU 117 372 LEU 118 373 THR 119 374 ILE 120 375 GLN 121 376 GLU 122 377 VAL 123 378 ASP 124 379 GLU 125 380 PHE 126 381 LEU 127 382 LEU 128 383 ARG 129 384 LEU 130 385 SER 131 386 LYS 132 387 LEU 133 388 THR 134 389 LYS 135 390 GLU 136 391 ASP 137 392 GLU 138 393 GLN 139 394 GLN 140 395 GLN 141 396 ALA 142 397 LEU 143 398 GLN 144 399 ASP 145 400 ILE 146 401 ALA 147 402 SER 148 403 ARG 149 404 CYS 150 405 THR 151 406 ALA 152 407 ASN 153 408 ASP 154 409 LEU 155 410 LYS 156 411 CYS 157 412 ILE 158 413 ILE 159 414 ARG 160 415 LEU 161 416 ILE 162 417 LYS 163 418 HIS 164 419 ASP 165 420 LEU 166 421 LYS 167 422 MET 168 423 ASN 169 424 SER 170 425 GLY 171 426 ALA 172 427 LYS 173 428 HIS 174 429 VAL 175 430 LEU 176 431 ASP 177 432 ALA 178 433 LEU 179 434 ASP 180 435 PRO 181 436 ASN 182 437 ALA 183 438 TYR 184 439 GLU 185 440 ALA 186 441 PHE 187 442 LYS 188 443 ALA 189 444 SER 190 445 ARG 191 446 ASN 192 447 LEU 193 448 GLN 194 449 ASP 195 450 VAL 196 451 VAL 197 452 GLU 198 453 ARG 199 454 VAL 200 455 LEU 201 456 HIS 202 457 ASN 203 458 ALA 204 459 GLN 205 460 GLU 206 461 VAL 207 462 GLU 208 463 LYS 209 464 GLU 210 465 PRO 211 466 GLY 212 467 GLN 213 468 ARG 214 469 ARG 215 470 ALA 216 471 LEU 217 472 SER 218 473 VAL 219 474 GLN 220 475 ALA 221 476 SER 222 477 LEU 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 UniProt P49916 P49916 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic _Details $LIG3DBD Human 9606 Eukaryota Metazoa Homo sapiens 'Ligase III DNA binding domain' 'LIG3 residues 257-477' 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 _Details $LIG3DBD 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3)pLysS pHGK-LIG3DBD 'residues 257-477' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_2H-13C-15N-LIG3DBD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LIG3DBD 0.35 mM '[U-13C; U-15N; U-2H]' MES 20 mM 'natural abundance' stop_ save_ save_15N-LIG3DBD _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LIG3DBD 0.69 mM '[U-13C; U-15N; U-2H]' MES 20 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CcpNmr_Analysis _Saveframe_category software _Name CcpNmr_Analysis _Version 2.4 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Analysis stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_950 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 950 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $2H-13C-15N-LIG3DBD save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $2H-13C-15N-LIG3DBD save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $2H-13C-15N-LIG3DBD save_ save_3D_HN(CO)CA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $2H-13C-15N-LIG3DBD save_ save_8_(HNcaCO)_5 _Saveframe_category NMR_applied_experiment _Experiment_name '8 (HNcaCO)' _Sample_label $2H-13C-15N-LIG3DBD save_ save_6_(H[N[co[{CA|ca[C]}]]])_6 _Saveframe_category NMR_applied_experiment _Experiment_name '6 (H[N[co[{CA|ca[C]}]]])' _Sample_label $2H-13C-15N-LIG3DBD save_ save_2D_1H-15N_HSQC/HMQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $15N-LIG3DBD save_ ####################### # Sample conditions # ####################### save_LIG3DBD_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.008 . M pH 6.000 . pH pressure 1.000 . atm temperature 298.000 . 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 TMS C 13 N ppm 0.000 na indirect . 950 . 0.251449530 TMS H 1 H ppm 4.698 external indirect . 950 . 1.000000000 TMS N 15 C ppm 0.000 na indirect . 950 . 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_assigned_chem_shift_list _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CcpNmr_Analysis stop_ loop_ _Experiment_label '3D HNCA' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '8 (HNcaCO)' '6 (H[N[co[{CA|ca[C]}]]])' '2D 1H-15N HSQC/HMQC' stop_ loop_ _Sample_label $2H-13C-15N-LIG3DBD $15N-LIG3DBD stop_ _Sample_conditions_label $LIG3DBD_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name LIG3DBD _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 1 263 8 LEU H H 9.318 0.002 1 2 263 8 LEU C C 178.272 0.014 1 3 263 8 LEU CA C 56.792 0.004 1 4 263 8 LEU CB C 40.055 0.041 1 5 263 8 LEU N N 127.586 0.013 1 6 264 9 ARG H H 9.916 0.003 1 7 264 9 ARG C C 178.033 0.013 1 8 264 9 ARG CA C 58.725 0.007 1 9 264 9 ARG CB C 27.744 0.01 1 10 264 9 ARG N N 119.147 0.011 1 11 265 10 GLU H H 6.873 0.003 1 12 265 10 GLU C C 178.070 0.014 1 13 265 10 GLU CA C 57.202 0.026 1 14 265 10 GLU CB C 27.630 . 1 15 265 10 GLU N N 120.067 0.026 1 16 266 11 PHE H H 7.813 0.001 1 17 266 11 PHE C C 176.860 0.005 1 18 266 11 PHE CA C 60.900 0.008 1 19 266 11 PHE CB C 38.333 0.014 1 20 266 11 PHE N N 124.510 0.021 1 21 267 12 ARG H H 9.123 0.003 1 22 267 12 ARG C C 178.858 0.003 1 23 267 12 ARG CA C 59.584 0.005 1 24 267 12 ARG CB C 29.616 0.01 1 25 267 12 ARG N N 117.984 0.01 1 26 268 13 LYS H H 7.252 0.003 1 27 268 13 LYS C C 177.410 0.004 1 28 268 13 LYS CA C 58.593 0.004 1 29 268 13 LYS CB C 30.427 0.013 1 30 268 13 LYS N N 123.037 0.009 1 31 269 14 LEU H H 7.279 0.002 1 32 269 14 LEU C C 177.423 . 1 33 269 14 LEU CA C 57.078 0.01 1 34 269 14 LEU CB C 38.509 0.014 1 35 269 14 LEU N N 121.961 0.012 1 36 270 15 CYS H H 7.661 0.003 1 37 270 15 CYS C C 176.700 0.01 1 38 270 15 CYS CA C 62.447 0.001 1 39 270 15 CYS CB C 26.043 0.003 1 40 270 15 CYS N N 115.662 0.022 1 41 271 16 ALA H H 7.668 0.002 1 42 271 16 ALA C C 178.965 0.003 1 43 271 16 ALA CA C 53.830 0.006 1 44 271 16 ALA CB C 16.630 0.001 1 45 271 16 ALA N N 121.996 0.033 1 46 272 17 MET H H 7.818 0.002 1 47 272 17 MET C C 178.877 0.017 1 48 272 17 MET CA C 58.166 0.002 1 49 272 17 MET CB C 32.167 . 1 50 272 17 MET N N 118.164 0.016 1 51 273 18 VAL H H 8.151 0.002 1 52 273 18 VAL C C 178.047 0.008 1 53 273 18 VAL CA C 66.142 0.002 1 54 273 18 VAL CB C 30.381 0.103 1 55 273 18 VAL N N 119.931 0.033 1 56 274 19 ALA H H 8.191 0.003 1 57 274 19 ALA C C 178.413 0.002 1 58 274 19 ALA CA C 53.705 0.008 1 59 274 19 ALA CB C 17.601 0.005 1 60 274 19 ALA N N 121.273 0.025 1 61 275 20 ASP H H 7.501 0.002 1 62 275 20 ASP C C 174.916 0.002 1 63 275 20 ASP CA C 54.170 0.007 1 64 275 20 ASP CB C 40.454 0.007 1 65 275 20 ASP N N 115.393 0.015 1 66 276 21 ASN H H 7.138 0.002 1 67 276 21 ASN C C 172.747 . 1 68 276 21 ASN CA C 50.028 . 1 69 276 21 ASN CB C 40.365 . 1 70 276 21 ASN N N 120.850 0.012 1 71 277 22 PRO CA C 62.710 . 1 72 277 22 PRO CB C 31.022 . 1 73 278 23 SER H H 7.849 0.002 1 74 278 23 SER C C 175.427 . 1 75 278 23 SER CA C 56.182 . 1 76 278 23 SER CB C 62.626 . 1 77 278 23 SER N N 114.347 0.013 1 78 282 27 LYS C C 177.455 . 1 79 282 27 LYS CA C 60.764 . 1 80 282 27 LYS CB C 32.006 . 1 81 283 28 THR H H 7.694 0.002 1 82 283 28 THR C C 174.859 0.004 1 83 283 28 THR CA C 66.812 0.003 1 84 283 28 THR CB C 68.420 0.01 1 85 283 28 THR N N 113.533 0.033 1 86 284 29 GLN H H 7.622 0.003 1 87 284 29 GLN C C 177.120 0.0 1 88 284 29 GLN CA C 57.959 0.002 1 89 284 29 GLN CB C 27.349 0.019 1 90 284 29 GLN N N 122.436 0.024 1 91 285 30 ILE H H 8.397 0.003 1 92 285 30 ILE C C 179.048 0.001 1 93 285 30 ILE CA C 64.191 0.003 1 94 285 30 ILE CB C 36.999 0.009 1 95 285 30 ILE N N 121.149 0.019 1 96 286 31 ILE H H 7.567 0.003 1 97 286 31 ILE C C 176.490 0.01 1 98 286 31 ILE CA C 64.971 0.0 1 99 286 31 ILE CB C 36.735 0.042 1 100 286 31 ILE N N 121.275 0.017 1 101 287 32 GLN H H 8.833 0.003 1 102 287 32 GLN C C 177.156 0.002 1 103 287 32 GLN CA C 59.228 0.009 1 104 287 32 GLN CB C 29.013 0.0 1 105 287 32 GLN N N 121.806 0.015 1 106 288 33 ASP H H 8.693 0.003 1 107 288 33 ASP C C 178.151 0.005 1 108 288 33 ASP CA C 56.512 0.008 1 109 288 33 ASP CB C 39.231 0.005 1 110 288 33 ASP N N 119.099 0.022 1 111 289 34 PHE H H 7.690 0.003 1 112 289 34 PHE CA C 61.220 . 1 113 289 34 PHE CB C 39.010 . 1 114 289 34 PHE N N 122.596 0.02 1 115 292 37 LYS C C 176.915 . 1 116 292 37 LYS CA C 56.180 . 1 117 292 37 LYS CB C 32.141 . 1 118 293 38 GLY H H 7.927 0.002 1 119 293 38 GLY C C 173.355 . 1 120 293 38 GLY CA C 44.236 . 1 121 293 38 GLY N N 108.362 0.042 1 122 296 41 GLY C C 173.351 . 1 123 296 41 GLY CA C 45.240 . 1 124 297 42 ASP H H 8.114 0.002 1 125 297 42 ASP C C 175.688 0.006 1 126 297 42 ASP CA C 52.501 0.001 1 127 297 42 ASP CB C 39.703 . 1 128 297 42 ASP N N 118.949 0.069 1 129 298 43 GLY H H 8.088 0.001 1 130 298 43 GLY CA C 43.406 . 1 131 298 43 GLY N N 110.462 0.021 1 132 303 48 VAL C C 178.558 . 1 133 303 48 VAL CA C 63.921 . 1 134 303 48 VAL CB C 29.826 . 1 135 304 49 TYR H H 8.022 0.003 1 136 304 49 TYR C C 178.602 . 1 137 304 49 TYR CA C 56.285 . 1 138 304 49 TYR CB C 38.770 . 1 139 304 49 TYR N N 121.027 0.009 1 140 306 51 THR C C 174.529 . 1 141 306 51 THR CA C 67.537 . 1 142 307 52 VAL H H 7.834 0.003 1 143 307 52 VAL C C 175.559 0.013 1 144 307 52 VAL CA C 66.014 0.002 1 145 307 52 VAL CB C 29.794 0.029 1 146 307 52 VAL N N 118.633 0.021 1 147 308 53 LYS H H 8.345 0.002 1 148 308 53 LYS C C 179.785 0.01 1 149 308 53 LYS CA C 59.039 0.007 1 150 308 53 LYS CB C 31.151 0.025 1 151 308 53 LYS N N 118.250 0.02 1 152 309 54 LEU H H 7.862 0.002 1 153 309 54 LEU C C 176.431 0.008 1 154 309 54 LEU CA C 56.303 0.004 1 155 309 54 LEU CB C 40.028 0.033 1 156 309 54 LEU N N 119.575 0.016 1 157 310 55 LEU H H 7.332 0.002 1 158 310 55 LEU C C 176.163 0.004 1 159 310 55 LEU CA C 54.923 0.004 1 160 310 55 LEU CB C 42.109 0.006 1 161 310 55 LEU N N 114.852 0.022 1 162 311 56 LEU H H 7.122 0.002 1 163 311 56 LEU C C 175.020 . 1 164 311 56 LEU CA C 51.153 . 1 165 311 56 LEU CB C 41.062 . 1 166 311 56 LEU N N 118.447 0.01 1 167 312 57 PRO C C 177.510 . 1 168 312 57 PRO CA C 64.406 . 1 169 312 57 PRO CB C 30.400 . 1 170 313 58 GLY H H 8.640 0.002 1 171 313 58 GLY C C 173.793 0.007 1 172 313 58 GLY CA C 44.464 0.003 1 173 313 58 GLY N N 108.099 0.008 1 174 314 59 VAL H H 7.442 0.002 1 175 314 59 VAL C C 175.696 0.004 1 176 314 59 VAL CA C 62.627 0.003 1 177 314 59 VAL CB C 31.516 0.01 1 178 314 59 VAL N N 120.136 0.007 1 179 315 60 ILE H H 7.611 0.002 1 180 315 60 ILE C C 175.297 0.007 1 181 315 60 ILE CA C 59.775 0.003 1 182 315 60 ILE CB C 35.024 0.019 1 183 315 60 ILE N N 122.279 0.012 1 184 316 61 LYS H H 7.939 0.002 1 185 316 61 LYS C C 175.400 0.02 1 186 316 61 LYS CA C 55.656 0.008 1 187 316 61 LYS CB C 31.065 0.005 1 188 316 61 LYS N N 123.136 0.033 1 189 317 62 THR H H 8.180 0.002 1 190 317 62 THR C C 172.317 0.009 1 191 317 62 THR CA C 61.844 0.0 1 192 317 62 THR CB C 68.988 0.0 1 193 317 62 THR N N 121.765 0.037 1 194 318 63 VAL H H 8.270 0.002 1 195 318 63 VAL C C 174.670 . 1 196 318 63 VAL CA C 61.781 . 1 197 318 63 VAL CB C 31.128 . 1 198 318 63 VAL N N 126.718 0.013 1 199 321 66 LEU C C 174.890 . 1 200 321 66 LEU CA C 52.871 . 1 201 321 66 LEU CB C 44.825 . 1 202 322 67 ASN H H 8.169 0.003 1 203 322 67 ASN C C 174.915 0.008 1 204 322 67 ASN CA C 49.935 0.004 1 205 322 67 ASN CB C 38.367 0.039 1 206 322 67 ASN N N 121.527 0.05 1 207 323 68 ASP H H 8.528 0.002 1 208 323 68 ASP C C 177.351 0.003 1 209 323 68 ASP CA C 57.984 0.001 1 210 323 68 ASP CB C 38.905 0.028 1 211 323 68 ASP N N 119.960 0.012 1 212 324 69 LYS H H 7.838 0.003 1 213 324 69 LYS C C 179.372 0.001 1 214 324 69 LYS CA C 58.789 . 1 215 324 69 LYS CB C 30.282 0.036 1 216 324 69 LYS N N 118.420 0.013 1 217 325 70 GLN H H 8.184 0.002 1 218 325 70 GLN C C 177.597 . 1 219 325 70 GLN CA C 57.666 0.003 1 220 325 70 GLN CB C 28.597 . 1 221 325 70 GLN N N 121.206 0.016 1 222 326 71 ILE H H 8.386 0.002 1 223 326 71 ILE C C 177.455 0.014 1 224 326 71 ILE CA C 65.974 0.001 1 225 326 71 ILE CB C 36.595 0.029 1 226 326 71 ILE N N 120.457 0.038 1 227 327 72 VAL H H 7.945 0.002 1 228 327 72 VAL C C 176.700 0.007 1 229 327 72 VAL CA C 65.636 0.005 1 230 327 72 VAL CB C 29.785 0.023 1 231 327 72 VAL N N 116.887 0.024 1 232 328 73 LYS H H 7.925 0.002 1 233 328 73 LYS C C 179.317 0.005 1 234 328 73 LYS CA C 59.122 0.006 1 235 328 73 LYS CB C 30.995 0.003 1 236 328 73 LYS N N 122.824 0.026 1 237 329 74 LEU H H 8.303 0.003 1 238 329 74 LEU C C 178.901 0.011 1 239 329 74 LEU CA C 57.187 0.009 1 240 329 74 LEU CB C 39.608 0.015 1 241 329 74 LEU N N 117.772 0.035 1 242 330 75 PHE H H 8.062 0.002 1 243 330 75 PHE C C 176.962 0.004 1 244 330 75 PHE CA C 62.200 0.003 1 245 330 75 PHE CB C 35.953 0.012 1 246 330 75 PHE N N 114.597 0.024 1 247 331 76 SER H H 8.538 0.003 1 248 331 76 SER C C 176.210 . 1 249 331 76 SER CA C 61.646 0.0 1 250 331 76 SER CB C 61.237 0.055 1 251 331 76 SER N N 118.468 0.021 1 252 332 77 ARG H H 6.641 0.003 1 253 332 77 ARG C C 178.396 0.0 1 254 332 77 ARG CA C 57.572 0.006 1 255 332 77 ARG CB C 28.751 0.013 1 256 332 77 ARG N N 121.479 0.013 1 257 333 78 ILE H H 7.252 0.003 1 258 333 78 ILE C C 176.749 0.001 1 259 333 78 ILE CA C 63.819 0.003 1 260 333 78 ILE CB C 36.802 0.015 1 261 333 78 ILE N N 121.752 0.011 1 262 334 79 PHE H H 8.496 0.002 1 263 334 79 PHE C C 176.486 0.004 1 264 334 79 PHE CA C 53.235 0.003 1 265 334 79 PHE CB C 37.158 0.02 1 266 334 79 PHE N N 113.908 0.017 1 267 335 80 ASN H H 7.685 0.003 1 268 335 80 ASN C C 173.175 0.005 1 269 335 80 ASN CA C 53.222 0.006 1 270 335 80 ASN CB C 35.951 0.034 1 271 335 80 ASN N N 119.238 0.023 1 272 336 81 CYS H H 8.465 0.002 1 273 336 81 CYS C C 172.074 0.009 1 274 336 81 CYS CA C 54.814 0.016 1 275 336 81 CYS CB C 30.859 0.037 1 276 336 81 CYS N N 116.269 0.025 1 277 337 82 ASN H H 8.656 0.002 1 278 337 82 ASN C C 174.745 . 1 279 337 82 ASN CA C 50.516 . 1 280 337 82 ASN CB C 38.001 . 1 281 337 82 ASN N N 121.366 0.023 1 282 338 83 PRO C C 174.698 . 1 283 338 83 PRO CA C 61.745 . 1 284 338 83 PRO CB C 31.108 . 1 285 339 84 ASP H H 8.299 0.002 1 286 339 84 ASP C C 178.633 . 1 287 339 84 ASP CA C 56.250 0.01 1 288 339 84 ASP CB C 38.741 0.012 1 289 339 84 ASP N N 122.914 0.015 1 290 340 85 ASP H H 7.474 0.002 1 291 340 85 ASP C C 178.857 0.006 1 292 340 85 ASP CA C 56.198 0.012 1 293 340 85 ASP CB C 38.811 0.018 1 294 340 85 ASP N N 121.733 0.012 1 295 341 86 MET H H 6.923 0.003 1 296 341 86 MET C C 176.614 0.011 1 297 341 86 MET CA C 58.487 0.008 1 298 341 86 MET CB C 32.256 0.013 1 299 341 86 MET N N 119.594 0.011 1 300 342 87 ALA H H 8.031 0.003 1 301 342 87 ALA C C 180.093 0.012 1 302 342 87 ALA CA C 54.117 0.005 1 303 342 87 ALA CB C 16.492 0.02 1 304 342 87 ALA N N 120.817 0.015 1 305 343 88 ARG H H 7.672 0.002 1 306 343 88 ARG C C 178.969 0.004 1 307 343 88 ARG CA C 58.200 0.012 1 308 343 88 ARG CB C 28.417 0.041 1 309 343 88 ARG N N 119.338 0.021 1 310 344 89 ASP H H 7.435 0.002 1 311 344 89 ASP C C 178.549 0.001 1 312 344 89 ASP CA C 56.473 0.004 1 313 344 89 ASP CB C 41.826 0.035 1 314 344 89 ASP N N 121.689 0.012 1 315 345 90 LEU H H 8.001 0.003 1 316 345 90 LEU C C 178.444 0.017 1 317 345 90 LEU CA C 55.919 0.005 1 318 345 90 LEU CB C 40.005 0.022 1 319 345 90 LEU N N 121.283 0.018 1 320 346 91 GLU H H 7.507 0.002 1 321 346 91 GLU C C 177.409 0.012 1 322 346 91 GLU CA C 57.702 0.009 1 323 346 91 GLU CB C 27.748 0.001 1 324 346 91 GLU N N 120.187 0.012 1 325 347 92 GLN H H 7.662 0.002 1 326 347 92 GLN C C 177.919 0.003 1 327 347 92 GLN CA C 56.266 0.004 1 328 347 92 GLN CB C 27.293 0.032 1 329 347 92 GLN N N 115.603 0.011 1 330 348 93 GLY H H 7.743 0.002 1 331 348 93 GLY C C 173.741 0.009 1 332 348 93 GLY CA C 45.237 0.001 1 333 348 93 GLY N N 104.825 0.015 1 334 349 94 ASP H H 8.527 0.002 1 335 349 94 ASP C C 175.789 0.001 1 336 349 94 ASP CA C 51.994 0.0 1 337 349 94 ASP CB C 39.937 0.018 1 338 349 94 ASP N N 119.806 0.025 1 339 350 95 VAL H H 9.135 0.003 1 340 350 95 VAL C C 174.104 0.002 1 341 350 95 VAL CA C 63.416 0.004 1 342 350 95 VAL CB C 29.782 0.021 1 343 350 95 VAL N N 128.627 0.01 1 344 351 96 SER H H 7.935 0.002 1 345 351 96 SER C C 173.775 . 1 346 351 96 SER CA C 60.783 0.109 1 347 351 96 SER CB C 61.408 0.001 1 348 351 96 SER N N 120.121 0.016 1 349 352 97 GLU H H 6.681 0.003 1 350 352 97 GLU C C 177.229 0.001 1 351 352 97 GLU CA C 55.450 0.005 1 352 352 97 GLU CB C 27.775 0.019 1 353 352 97 GLU N N 127.278 0.015 1 354 353 98 THR H H 7.861 0.003 1 355 353 98 THR C C 176.005 0.005 1 356 353 98 THR CA C 66.081 0.003 1 357 353 98 THR CB C 68.360 0.007 1 358 353 98 THR N N 119.746 0.038 1 359 354 99 ILE H H 8.066 0.002 1 360 354 99 ILE C C 176.157 0.005 1 361 354 99 ILE CA C 61.539 0.001 1 362 354 99 ILE CB C 32.643 0.017 1 363 354 99 ILE N N 117.944 0.004 1 364 355 100 ARG H H 7.387 0.002 1 365 355 100 ARG C C 177.238 0.0 1 366 355 100 ARG CA C 60.357 0.001 1 367 355 100 ARG CB C 28.512 0.022 1 368 355 100 ARG N N 121.164 0.015 1 369 356 101 VAL H H 8.466 0.003 1 370 356 101 VAL C C 178.933 0.001 1 371 356 101 VAL CA C 65.325 0.005 1 372 356 101 VAL CB C 30.709 0.061 1 373 356 101 VAL N N 117.100 0.025 1 374 357 102 PHE H H 8.008 0.002 1 375 357 102 PHE C C 176.733 0.009 1 376 357 102 PHE CA C 61.719 0.009 1 377 357 102 PHE CB C 37.024 0.015 1 378 357 102 PHE N N 117.938 0.011 1 379 358 103 PHE H H 8.262 0.002 1 380 358 103 PHE C C 177.767 0.001 1 381 358 103 PHE CA C 54.784 0.009 1 382 358 103 PHE CB C 37.755 0.018 1 383 358 103 PHE N N 124.117 0.065 1 384 359 104 GLU H H 7.559 0.002 1 385 359 104 GLU C C 177.877 0.014 1 386 359 104 GLU CA C 57.878 0.003 1 387 359 104 GLU CB C 28.320 0.09 1 388 359 104 GLU N N 114.201 0.028 1 389 360 105 GLN H H 6.879 0.003 1 390 360 105 GLN C C 175.457 0.009 1 391 360 105 GLN CA C 54.441 0.011 1 392 360 105 GLN CB C 28.465 0.012 1 393 360 105 GLN N N 113.810 0.029 1 394 361 106 SER H H 7.209 0.002 1 395 361 106 SER C C 175.838 0.006 1 396 361 106 SER CA C 58.493 0.004 1 397 361 106 SER CB C 62.591 0.008 1 398 361 106 SER N N 116.542 0.008 1 399 362 107 LYS H H 8.718 0.002 1 400 362 107 LYS C C 177.611 0.006 1 401 362 107 LYS CA C 55.961 0.005 1 402 362 107 LYS CB C 31.108 0.022 1 403 362 107 LYS N N 128.960 0.008 1 404 363 108 SER H H 7.980 0.002 1 405 363 108 SER C C 173.828 0.006 1 406 363 108 SER CA C 58.429 0.005 1 407 363 108 SER CB C 63.007 0.0 1 408 363 108 SER N N 113.361 0.015 1 409 364 109 PHE H H 8.088 0.002 1 410 364 109 PHE C C 168.199 . 1 411 364 109 PHE CA C 55.401 . 1 412 364 109 PHE CB C 39.822 . 1 413 364 109 PHE N N 128.499 0.012 1 414 366 111 PRO C C 176.305 . 1 415 366 111 PRO CA C 60.999 . 1 416 366 111 PRO CB C 30.417 . 1 417 367 112 ALA H H 7.689 0.002 1 418 367 112 ALA C C 176.889 0.004 1 419 367 112 ALA CA C 51.193 0.002 1 420 367 112 ALA CB C 16.581 0.014 1 421 367 112 ALA N N 125.080 0.018 1 422 368 113 ALA H H 8.293 0.003 1 423 368 113 ALA C C 177.285 0.005 1 424 368 113 ALA CA C 52.884 0.001 1 425 368 113 ALA CB C 18.122 0.003 1 426 368 113 ALA N N 122.159 0.015 1 427 369 114 LYS H H 7.381 0.003 1 428 369 114 LYS C C 173.474 0.014 1 429 369 114 LYS CA C 53.061 0.003 1 430 369 114 LYS CB C 34.369 . 1 431 369 114 LYS N N 114.386 0.011 1 432 370 115 SER H H 8.420 0.002 1 433 370 115 SER C C 173.534 0.03 1 434 370 115 SER CA C 56.408 0.004 1 435 370 115 SER CB C 61.460 0.001 1 436 370 115 SER N N 117.574 0.017 1 437 371 116 LEU H H 8.479 0.002 1 438 371 116 LEU C C 177.760 0.001 1 439 371 116 LEU CA C 53.634 0.001 1 440 371 116 LEU CB C 43.905 0.004 1 441 371 116 LEU N N 128.934 0.013 1 442 372 117 LEU H H 8.796 0.003 1 443 372 117 LEU C C 177.853 0.003 1 444 372 117 LEU CA C 55.432 0.009 1 445 372 117 LEU CB C 42.720 0.022 1 446 372 117 LEU N N 122.271 0.015 1 447 373 118 THR H H 8.954 0.003 1 448 373 118 THR C C 175.966 . 1 449 373 118 THR CA C 59.041 . 1 450 373 118 THR CB C 70.659 . 1 451 373 118 THR N N 113.361 0.009 1 452 374 119 ILE C C 177.160 . 1 453 374 119 ILE CA C 64.593 . 1 454 374 119 ILE CB C 35.609 . 1 455 375 120 GLN H H 8.685 0.002 1 456 375 120 GLN C C 178.244 0.003 1 457 375 120 GLN CA C 59.712 0.002 1 458 375 120 GLN CB C 25.643 0.006 1 459 375 120 GLN N N 123.937 0.016 1 460 376 121 GLU H H 7.651 0.002 1 461 376 121 GLU C C 180.008 0.012 1 462 376 121 GLU CA C 58.234 0.001 1 463 376 121 GLU CB C 29.251 0.013 1 464 376 121 GLU N N 119.788 0.046 1 465 377 122 VAL H H 7.743 0.003 1 466 377 122 VAL C C 175.871 0.003 1 467 377 122 VAL CA C 66.528 0.005 1 468 377 122 VAL CB C 29.860 0.013 1 469 377 122 VAL N N 121.651 0.01 1 470 378 123 ASP H H 8.392 0.002 1 471 378 123 ASP C C 177.430 0.029 1 472 378 123 ASP CA C 57.573 0.005 1 473 378 123 ASP CB C 42.584 0.024 1 474 378 123 ASP N N 121.174 0.017 1 475 379 124 GLU H H 8.117 0.003 1 476 379 124 GLU C C 178.864 0.002 1 477 379 124 GLU CA C 58.651 0.005 1 478 379 124 GLU CB C 28.149 0.006 1 479 379 124 GLU N N 117.844 0.018 1 480 380 125 PHE H H 7.943 0.003 1 481 380 125 PHE C C 175.476 0.001 1 482 380 125 PHE CA C 60.037 0.001 1 483 380 125 PHE CB C 37.352 0.01 1 484 380 125 PHE N N 121.921 0.009 1 485 381 126 LEU H H 8.470 0.003 1 486 381 126 LEU C C 179.057 0.005 1 487 381 126 LEU CA C 56.900 0.004 1 488 381 126 LEU CB C 38.017 0.003 1 489 381 126 LEU N N 122.185 0.012 1 490 382 127 LEU H H 7.860 0.003 1 491 382 127 LEU C C 180.326 0.005 1 492 382 127 LEU CA C 56.931 0.0 1 493 382 127 LEU CB C 39.474 0.025 1 494 382 127 LEU N N 120.555 0.011 1 495 383 128 ARG H H 7.722 0.002 1 496 383 128 ARG C C 178.972 0.009 1 497 383 128 ARG CA C 58.748 0.008 1 498 383 128 ARG CB C 28.335 0.024 1 499 383 128 ARG N N 122.265 0.012 1 500 384 129 LEU H H 8.659 0.003 1 501 384 129 LEU C C 179.220 . 1 502 384 129 LEU CA C 56.668 0.011 1 503 384 129 LEU CB C 40.058 0.006 1 504 384 129 LEU N N 121.113 0.01 1 505 385 130 SER H H 8.049 0.002 1 506 385 130 SER C C 173.943 . 1 507 385 130 SER CA C 60.342 0.002 1 508 385 130 SER CB C 62.928 0.012 1 509 385 130 SER N N 113.856 0.027 1 510 386 131 LYS H H 7.139 0.003 1 511 386 131 LYS C C 176.287 0.008 1 512 386 131 LYS CA C 55.005 0.005 1 513 386 131 LYS CB C 31.607 0.014 1 514 386 131 LYS N N 120.348 0.015 1 515 387 132 LEU H H 7.518 0.002 1 516 387 132 LEU C C 176.151 0.002 1 517 387 132 LEU CA C 53.758 0.005 1 518 387 132 LEU CB C 41.482 0.01 1 519 387 132 LEU N N 120.833 0.014 1 520 388 133 THR H H 8.515 0.003 1 521 388 133 THR C C 174.233 0.006 1 522 388 133 THR CA C 60.850 0.012 1 523 388 133 THR CB C 69.624 0.007 1 524 388 133 THR N N 110.778 0.014 1 525 389 134 LYS H H 7.928 0.002 1 526 389 134 LYS C C 177.138 0.001 1 527 389 134 LYS CA C 54.621 0.008 1 528 389 134 LYS CB C 32.525 0.004 1 529 389 134 LYS N N 123.882 0.011 1 530 390 135 GLU H H 8.841 0.003 1 531 390 135 GLU C C 177.486 0.012 1 532 390 135 GLU CA C 58.907 0.005 1 533 390 135 GLU CB C 28.764 0.017 1 534 390 135 GLU N N 125.940 0.006 1 535 391 136 ASP H H 8.737 0.003 1 536 391 136 ASP C C 178.749 0.002 1 537 391 136 ASP CA C 56.080 0.005 1 538 391 136 ASP CB C 37.986 0.026 1 539 391 136 ASP N N 117.387 0.017 1 540 392 137 GLU H H 7.135 0.003 1 541 392 137 GLU C C 179.636 0.0 1 542 392 137 GLU CA C 57.615 0.006 1 543 392 137 GLU CB C 28.398 0.014 1 544 392 137 GLU N N 120.553 0.034 1 545 393 138 GLN H H 8.222 0.003 1 546 393 138 GLN C C 177.006 0.001 1 547 393 138 GLN CA C 58.767 0.007 1 548 393 138 GLN CB C 27.558 0.0 1 549 393 138 GLN N N 121.229 0.014 1 550 394 139 GLN H H 8.646 0.003 1 551 394 139 GLN C C 176.597 0.009 1 552 394 139 GLN CA C 59.155 0.003 1 553 394 139 GLN CB C 27.157 0.057 1 554 394 139 GLN N N 119.227 0.009 1 555 395 140 GLN H H 7.415 0.002 1 556 395 140 GLN C C 177.281 0.0 1 557 395 140 GLN CA C 57.607 0.012 1 558 395 140 GLN CB C 27.063 0.013 1 559 395 140 GLN N N 117.392 0.01 1 560 396 141 ALA H H 7.660 0.002 1 561 396 141 ALA C C 179.570 0.005 1 562 396 141 ALA CA C 54.279 0.006 1 563 396 141 ALA CB C 16.566 0.01 1 564 396 141 ALA N N 121.698 0.015 1 565 397 142 LEU H H 8.174 0.003 1 566 397 142 LEU C C 177.375 0.008 1 567 397 142 LEU CA C 56.461 0.0 1 568 397 142 LEU CB C 38.955 0.001 1 569 397 142 LEU N N 118.420 0.029 1 570 398 143 GLN H H 8.265 0.003 1 571 398 143 GLN C C 177.097 0.003 1 572 398 143 GLN CA C 58.885 0.005 1 573 398 143 GLN CB C 27.086 0.022 1 574 398 143 GLN N N 120.767 0.018 1 575 399 144 ASP H H 8.052 0.003 1 576 399 144 ASP C C 179.265 0.003 1 577 399 144 ASP CA C 56.574 0.0 1 578 399 144 ASP CB C 39.835 0.03 1 579 399 144 ASP N N 119.421 0.031 1 580 400 145 ILE H H 7.566 0.002 1 581 400 145 ILE C C 177.456 0.001 1 582 400 145 ILE CA C 60.173 0.004 1 583 400 145 ILE CB C 36.684 0.015 1 584 400 145 ILE N N 119.538 0.012 1 585 401 146 ALA H H 8.445 0.002 1 586 401 146 ALA C C 178.942 0.009 1 587 401 146 ALA CA C 54.673 0.014 1 588 401 146 ALA CB C 17.403 0.007 1 589 401 146 ALA N N 126.807 0.016 1 590 402 147 SER H H 8.155 0.002 1 591 402 147 SER C C 174.467 . 1 592 402 147 SER CA C 60.286 0.001 1 593 402 147 SER CB C 62.658 . 1 594 402 147 SER N N 111.437 0.017 1 595 403 148 ARG H H 7.456 0.002 1 596 403 148 ARG C C 175.568 0.006 1 597 403 148 ARG CA C 54.540 0.008 1 598 403 148 ARG CB C 29.902 0.019 1 599 403 148 ARG N N 119.412 0.018 1 600 404 149 CYS H H 7.980 0.002 1 601 404 149 CYS C C 175.902 0.003 1 602 404 149 CYS CA C 60.809 0.005 1 603 404 149 CYS CB C 29.535 0.031 1 604 404 149 CYS N N 120.973 0.009 1 605 405 150 THR H H 8.743 0.002 1 606 405 150 THR C C 175.406 0.006 1 607 405 150 THR CA C 60.816 0.003 1 608 405 150 THR CB C 69.386 0.023 1 609 405 150 THR N N 112.655 0.011 1 610 406 151 ALA H H 9.224 0.002 1 611 406 151 ALA C C 179.507 0.001 1 612 406 151 ALA CA C 55.836 0.005 1 613 406 151 ALA CB C 16.090 0.001 1 614 406 151 ALA N N 126.126 0.007 1 615 407 152 ASN H H 8.508 0.002 1 616 407 152 ASN C C 178.894 0.005 1 617 407 152 ASN CA C 54.581 0.006 1 618 407 152 ASN CB C 36.570 0.017 1 619 407 152 ASN N N 115.855 0.012 1 620 408 153 ASP H H 7.612 0.002 1 621 408 153 ASP C C 176.602 0.006 1 622 408 153 ASP CA C 57.561 0.003 1 623 408 153 ASP CB C 39.591 0.027 1 624 408 153 ASP N N 122.840 0.012 1 625 409 154 LEU H H 7.805 0.002 1 626 409 154 LEU C C 177.206 0.001 1 627 409 154 LEU CA C 56.366 0.007 1 628 409 154 LEU CB C 39.780 0.014 1 629 409 154 LEU N N 119.693 0.008 1 630 410 155 LYS H H 8.000 0.003 1 631 410 155 LYS C C 176.491 0.004 1 632 410 155 LYS CA C 59.396 0.0 1 633 410 155 LYS CB C 31.699 0.01 1 634 410 155 LYS N N 119.983 0.019 1 635 411 156 CYS H H 7.207 0.002 1 636 411 156 CYS C C 174.951 0.002 1 637 411 156 CYS CA C 61.765 0.002 1 638 411 156 CYS CB C 25.934 0.017 1 639 411 156 CYS N N 117.385 0.015 1 640 412 157 ILE H H 7.658 0.003 1 641 412 157 ILE C C 177.081 0.0 1 642 412 157 ILE CA C 65.358 0.0 1 643 412 157 ILE CB C 36.298 0.017 1 644 412 157 ILE N N 119.125 0.014 1 645 413 158 ILE H H 8.574 0.002 1 646 413 158 ILE C C 177.172 0.011 1 647 413 158 ILE CA C 61.485 0.004 1 648 413 158 ILE CB C 32.855 0.016 1 649 413 158 ILE N N 118.611 0.014 1 650 414 159 ARG H H 7.720 0.002 1 651 414 159 ARG C C 177.797 0.003 1 652 414 159 ARG CA C 60.626 0.002 1 653 414 159 ARG CB C 27.751 0.003 1 654 414 159 ARG N N 120.250 0.009 1 655 415 160 LEU H H 8.039 0.003 1 656 415 160 LEU C C 181.886 0.015 1 657 415 160 LEU CA C 57.933 0.008 1 658 415 160 LEU CB C 39.959 0.041 1 659 415 160 LEU N N 119.623 0.034 1 660 416 161 ILE H H 8.130 0.002 1 661 416 161 ILE C C 176.081 0.001 1 662 416 161 ILE CA C 63.307 0.003 1 663 416 161 ILE CB C 36.445 0.025 1 664 416 161 ILE N N 125.966 0.022 1 665 417 162 LYS H H 7.822 0.002 1 666 417 162 LYS C C 175.320 0.009 1 667 417 162 LYS CA C 52.848 0.005 1 668 417 162 LYS CB C 27.249 0.022 1 669 417 162 LYS N N 116.964 0.013 1 670 418 163 HIS H H 7.711 0.002 1 671 418 163 HIS C C 173.547 0.014 1 672 418 163 HIS CA C 55.255 0.001 1 673 418 163 HIS CB C 25.851 0.0 1 674 418 163 HIS N N 112.914 0.02 1 675 419 164 ASP H H 8.178 0.003 1 676 419 164 ASP C C 174.322 . 1 677 419 164 ASP CA C 53.914 0.002 1 678 419 164 ASP CB C 40.618 0.014 1 679 419 164 ASP N N 116.568 0.031 1 680 420 165 LEU H H 8.693 0.002 1 681 420 165 LEU C C 175.813 0.0 1 682 420 165 LEU CA C 54.897 0.005 1 683 420 165 LEU CB C 41.652 0.006 1 684 420 165 LEU N N 125.968 0.013 1 685 421 166 LYS H H 9.028 0.003 1 686 421 166 LYS C C 175.673 0.001 1 687 421 166 LYS CA C 56.334 0.01 1 688 421 166 LYS CB C 27.365 0.016 1 689 421 166 LYS N N 116.243 0.019 1 690 422 167 MET H H 7.875 0.003 1 691 422 167 MET C C 174.953 0.008 1 692 422 167 MET CA C 54.327 0.009 1 693 422 167 MET CB C 32.887 0.004 1 694 422 167 MET N N 114.289 0.01 1 695 423 168 ASN H H 8.478 0.003 1 696 423 168 ASN C C 172.014 0.004 1 697 423 168 ASN CA C 53.247 0.006 1 698 423 168 ASN CB C 36.096 0.016 1 699 423 168 ASN N N 118.596 0.023 1 700 424 169 SER H H 7.307 0.002 1 701 424 169 SER C C 173.932 . 1 702 424 169 SER CA C 55.964 . 1 703 424 169 SER CB C 65.524 . 1 704 424 169 SER N N 109.013 0.017 1 705 425 170 GLY C C 173.052 . 1 706 425 170 GLY CA C 42.642 . 1 707 426 171 ALA H H 8.573 0.002 1 708 426 171 ALA C C 178.226 0.005 1 709 426 171 ALA CA C 54.425 0.0 1 710 426 171 ALA CB C 16.860 0.009 1 711 426 171 ALA N N 122.012 0.012 1 712 427 172 LYS H H 8.220 0.002 1 713 427 172 LYS C C 175.821 0.009 1 714 427 172 LYS CA C 58.987 0.001 1 715 427 172 LYS CB C 30.781 0.0 1 716 427 172 LYS N N 117.154 0.016 1 717 428 173 HIS H H 6.298 0.003 1 718 428 173 HIS C C 177.508 0.0 1 719 428 173 HIS CA C 58.604 0.002 1 720 428 173 HIS CB C 29.470 0.03 1 721 428 173 HIS N N 114.823 0.02 1 722 429 174 VAL H H 7.219 0.003 1 723 429 174 VAL C C 176.438 0.007 1 724 429 174 VAL CA C 64.508 0.005 1 725 429 174 VAL CB C 31.215 0.039 1 726 429 174 VAL N N 115.170 0.02 1 727 430 175 LEU H H 8.317 0.002 1 728 430 175 LEU C C 178.702 0.0 1 729 430 175 LEU CA C 57.291 0.006 1 730 430 175 LEU CB C 38.327 0.018 1 731 430 175 LEU N N 118.143 0.014 1 732 431 176 ASP H H 8.642 0.003 1 733 431 176 ASP C C 177.303 0.002 1 734 431 176 ASP CA C 55.765 0.002 1 735 431 176 ASP CB C 39.123 0.014 1 736 431 176 ASP N N 119.369 0.013 1 737 432 177 ALA H H 7.233 0.002 1 738 432 177 ALA C C 177.266 0.003 1 739 432 177 ALA CA C 52.803 0.001 1 740 432 177 ALA CB C 17.738 0.01 1 741 432 177 ALA N N 120.750 0.014 1 742 433 178 LEU H H 7.329 0.002 1 743 433 178 LEU C C 175.629 0.011 1 744 433 178 LEU CA C 55.826 0.001 1 745 433 178 LEU CB C 41.410 0.013 1 746 433 178 LEU N N 117.720 0.013 1 747 434 179 ASP H H 7.815 0.002 1 748 434 179 ASP C C 173.866 . 1 749 434 179 ASP CA C 52.421 . 1 750 434 179 ASP CB C 44.984 . 1 751 434 179 ASP N N 116.871 0.029 1 752 435 180 PRO C C 175.744 . 1 753 435 180 PRO CA C 64.035 . 1 754 435 180 PRO CB C 31.002 . 1 755 436 181 ASN H H 9.042 0.003 1 756 436 181 ASN C C 175.513 0.016 1 757 436 181 ASN CA C 52.219 0.003 1 758 436 181 ASN CB C 38.974 0.014 1 759 436 181 ASN N N 115.990 0.021 1 760 437 182 ALA H H 7.555 0.002 1 761 437 182 ALA C C 177.902 0.006 1 762 437 182 ALA CA C 54.585 0.002 1 763 437 182 ALA CB C 18.001 0.009 1 764 437 182 ALA N N 124.294 0.018 1 765 438 183 TYR H H 10.001 0.003 1 766 438 183 TYR C C 176.896 0.006 1 767 438 183 TYR CA C 60.917 0.003 1 768 438 183 TYR CB C 35.610 0.003 1 769 438 183 TYR N N 121.501 0.015 1 770 439 184 GLU H H 8.585 0.002 1 771 439 184 GLU C C 179.167 0.005 1 772 439 184 GLU CA C 58.246 0.004 1 773 439 184 GLU CB C 27.407 0.019 1 774 439 184 GLU N N 119.535 0.008 1 775 440 185 ALA H H 7.705 0.003 1 776 440 185 ALA C C 180.021 0.014 1 777 440 185 ALA CA C 54.176 0.009 1 778 440 185 ALA CB C 16.930 0.001 1 779 440 185 ALA N N 122.695 0.014 1 780 441 186 PHE H H 8.599 0.003 1 781 441 186 PHE C C 176.927 0.007 1 782 441 186 PHE CA C 59.676 0.009 1 783 441 186 PHE CB C 38.402 0.008 1 784 441 186 PHE N N 121.881 0.014 1 785 442 187 LYS H H 8.375 0.002 1 786 442 187 LYS C C 177.311 0.0 1 787 442 187 LYS CA C 58.316 0.002 1 788 442 187 LYS CB C 30.161 0.017 1 789 442 187 LYS N N 121.458 0.014 1 790 443 188 ALA H H 7.030 0.002 1 791 443 188 ALA C C 178.066 0.007 1 792 443 188 ALA CA C 53.045 0.002 1 793 443 188 ALA CB C 17.604 0.011 1 794 443 188 ALA N N 117.883 0.015 1 795 444 189 SER H H 7.830 0.002 1 796 444 189 SER C C 174.558 0.019 1 797 444 189 SER CA C 58.027 0.01 1 798 444 189 SER CB C 64.500 0.025 1 799 444 189 SER N N 112.205 0.012 1 800 445 190 ARG H H 8.678 0.003 1 801 445 190 ARG C C 174.443 0.005 1 802 445 190 ARG CA C 55.632 0.01 1 803 445 190 ARG CB C 25.489 0.033 1 804 445 190 ARG N N 119.326 0.009 1 805 446 191 ASN H H 7.682 0.002 1 806 446 191 ASN C C 174.136 0.004 1 807 446 191 ASN CA C 50.791 0.002 1 808 446 191 ASN CB C 37.549 0.012 1 809 446 191 ASN N N 118.346 0.016 1 810 447 192 LEU H H 8.944 0.003 1 811 447 192 LEU C C 176.932 0.02 1 812 447 192 LEU CA C 57.143 0.002 1 813 447 192 LEU CB C 40.893 0.012 1 814 447 192 LEU N N 125.323 0.01 1 815 448 193 GLN H H 8.302 0.003 1 816 448 193 GLN C C 177.163 0.006 1 817 448 193 GLN CA C 58.968 0.016 1 818 448 193 GLN CB C 26.318 0.03 1 819 448 193 GLN N N 118.981 0.039 1 820 449 194 ASP H H 7.437 0.003 1 821 449 194 ASP C C 177.703 0.002 1 822 449 194 ASP CA C 56.205 0.003 1 823 449 194 ASP CB C 40.520 0.004 1 824 449 194 ASP N N 118.915 0.019 1 825 450 195 VAL H H 7.545 0.002 1 826 450 195 VAL C C 177.636 0.007 1 827 450 195 VAL CA C 65.563 0.007 1 828 450 195 VAL CB C 30.671 0.012 1 829 450 195 VAL N N 118.833 0.015 1 830 451 196 VAL H H 8.183 0.003 1 831 451 196 VAL C C 176.870 0.034 1 832 451 196 VAL CA C 66.175 0.003 1 833 451 196 VAL CB C 30.047 0.013 1 834 451 196 VAL N N 118.653 0.024 1 835 452 197 GLU H H 8.307 0.002 1 836 452 197 GLU C C 178.849 0.001 1 837 452 197 GLU CA C 58.922 0.03 1 838 452 197 GLU CB C 27.755 0.025 1 839 452 197 GLU N N 118.770 0.091 1 840 453 198 ARG H H 7.869 0.002 1 841 453 198 ARG C C 178.719 0.017 1 842 453 198 ARG CA C 58.406 0.002 1 843 453 198 ARG CB C 28.417 0.014 1 844 453 198 ARG N N 119.182 0.038 1 845 454 199 VAL H H 7.668 0.003 1 846 454 199 VAL C C 178.372 0.008 1 847 454 199 VAL CA C 64.566 0.008 1 848 454 199 VAL CB C 30.260 0.05 1 849 454 199 VAL N N 119.201 0.029 1 850 455 200 LEU H H 8.083 0.002 1 851 455 200 LEU C C 178.613 0.002 1 852 455 200 LEU CA C 56.150 0.001 1 853 455 200 LEU CB C 39.716 0.009 1 854 455 200 LEU N N 120.112 0.037 1 855 456 201 HIS H H 8.118 0.003 1 856 456 201 HIS C C 175.314 0.001 1 857 456 201 HIS CA C 56.340 0.0 1 858 456 201 HIS CB C 27.419 0.05 1 859 456 201 HIS N N 117.868 0.026 1 860 457 202 ASN H H 8.076 0.003 1 861 457 202 ASN C C 175.366 0.009 1 862 457 202 ASN CA C 53.536 0.001 1 863 457 202 ASN CB C 37.436 0.011 1 864 457 202 ASN N N 119.466 0.012 1 865 458 203 ALA H H 7.955 0.003 1 866 458 203 ALA C C 177.727 0.001 1 867 458 203 ALA CA C 52.445 0.001 1 868 458 203 ALA CB C 17.592 0.009 1 869 458 203 ALA N N 123.541 0.009 1 870 459 204 GLN H H 7.942 0.003 1 871 459 204 GLN C C 176.055 0.003 1 872 459 204 GLN CA C 55.481 0.003 1 873 459 204 GLN CB C 27.968 0.011 1 874 459 204 GLN N N 118.661 0.008 1 875 460 205 GLU H H 8.048 0.002 1 876 460 205 GLU C C 176.429 0.007 1 877 460 205 GLU CA C 55.952 0.004 1 878 460 205 GLU CB C 28.712 0.008 1 879 460 205 GLU N N 121.923 0.008 1 880 461 206 VAL H H 7.920 0.002 1 881 461 206 VAL C C 175.949 0.001 1 882 461 206 VAL CA C 61.841 0.002 1 883 461 206 VAL CB C 31.232 0.02 1 884 461 206 VAL N N 120.968 0.009 1 885 462 207 GLU H H 8.201 0.002 1 886 462 207 GLU C C 175.978 0.006 1 887 462 207 GLU CA C 55.811 0.002 1 888 462 207 GLU CB C 28.644 0.019 1 889 462 207 GLU N N 124.012 0.008 1 890 463 208 LYS H H 8.091 0.002 1 891 463 208 LYS C C 176.014 0.006 1 892 463 208 LYS CA C 55.619 0.033 1 893 463 208 LYS CB C 31.737 0.005 1 894 463 208 LYS N N 122.641 0.008 1 895 464 209 GLU H H 8.154 0.002 1 896 464 209 GLU C C 174.097 . 1 897 464 209 GLU CA C 53.465 . 1 898 464 209 GLU CB C 28.291 . 1 899 464 209 GLU N N 122.343 0.019 1 900 465 210 PRO C C 177.571 . 1 901 465 210 PRO CA C 63.019 . 1 902 465 210 PRO CB C 30.563 . 1 903 466 211 GLY H H 8.469 0.003 1 904 466 211 GLY C C 174.001 0.005 1 905 466 211 GLY CA C 44.564 0.002 1 906 466 211 GLY N N 109.404 0.009 1 907 467 212 GLN H H 8.009 0.002 1 908 467 212 GLN C C 175.656 0.01 1 909 467 212 GLN CA C 54.962 0.001 1 910 467 212 GLN CB C 28.047 0.02 1 911 467 212 GLN N N 120.307 0.012 1 912 468 213 ARG H H 8.192 0.002 1 913 468 213 ARG C C 175.930 0.011 1 914 468 213 ARG CA C 55.460 0.005 1 915 468 213 ARG CB C 29.106 0.009 1 916 468 213 ARG N N 122.634 0.012 1 917 469 214 ARG H H 8.261 0.002 1 918 469 214 ARG C C 175.522 0.007 1 919 469 214 ARG CA C 55.157 0.021 1 920 469 214 ARG CB C 29.376 0.02 1 921 469 214 ARG N N 123.344 0.015 1 922 470 215 ALA H H 8.226 0.002 1 923 470 215 ALA C C 177.156 0.003 1 924 470 215 ALA CA C 51.491 0.002 1 925 470 215 ALA CB C 17.869 0.001 1 926 470 215 ALA N N 126.003 0.021 1 927 471 216 LEU H H 8.145 0.002 1 928 471 216 LEU C C 176.978 0.026 1 929 471 216 LEU CA C 54.299 0.013 1 930 471 216 LEU CB C 40.889 0.013 1 931 471 216 LEU N N 122.131 0.016 1 932 472 217 SER H H 8.118 0.002 1 933 472 217 SER C C 173.973 0.011 1 934 472 217 SER CA C 57.312 0.006 1 935 472 217 SER CB C 63.186 0.01 1 936 472 217 SER N N 117.289 0.008 1 937 473 218 VAL H H 8.035 0.002 1 938 473 218 VAL C C 175.606 0.008 1 939 473 218 VAL CA C 61.387 0.005 1 940 473 218 VAL CB C 31.351 0.022 1 941 473 218 VAL N N 122.477 0.014 1 942 474 219 GLN H H 8.276 0.002 1 943 474 219 GLN C C 175.016 0.003 1 944 474 219 GLN CA C 54.803 0.001 1 945 474 219 GLN CB C 28.125 0.017 1 946 474 219 GLN N N 124.567 0.016 1 947 475 220 ALA H H 8.237 0.003 1 948 475 220 ALA C C 176.972 0.009 1 949 475 220 ALA CA C 51.570 0.009 1 950 475 220 ALA CB C 18.066 . 1 951 475 220 ALA N N 126.447 0.052 1 952 476 221 SER H H 8.156 0.003 1 953 476 221 SER C C 172.978 0.008 1 954 476 221 SER CA C 57.346 0.006 1 955 476 221 SER CB C 63.327 0.01 1 956 476 221 SER N N 116.499 0.011 1 957 477 222 LEU H H 7.807 0.002 1 958 477 222 LEU C C 182.006 . 1 959 477 222 LEU CA C 55.946 . 1 960 477 222 LEU CB C 41.767 . 1 961 477 222 LEU N N 130.430 0.016 1 stop_ save_