REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bwb_1_G DATA FIRST_RESID 327 DATA SEQUENCE DPEERYEHQL RQLNDMGFFD FDRNVAALRR SGGSVQGALD SLLNG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 327 D HA 0.000 nan 4.640 nan 0.000 0.175 327 D C 0.000 176.281 176.300 -0.032 0.000 2.045 327 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 327 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 328 P HA -0.056 nan 4.420 nan 0.000 0.221 328 P C 0.993 178.386 177.300 0.155 0.000 1.150 328 P CA 0.883 64.020 63.100 0.062 0.000 0.800 328 P CB 0.808 32.640 31.700 0.220 0.000 0.787 329 E N -0.048 120.287 120.200 0.225 0.000 2.051 329 E HA -0.182 4.168 4.350 0.000 0.000 0.192 329 E C 2.202 178.841 176.600 0.066 0.000 0.991 329 E CA 1.063 57.585 56.400 0.202 0.000 0.799 329 E CB -0.258 29.519 29.700 0.129 0.000 0.748 329 E HN 0.196 nan 8.360 nan 0.000 0.449 330 E N 0.422 120.622 120.200 -0.000 0.000 2.028 330 E HA -0.156 4.194 4.350 0.000 0.000 0.191 330 E C 2.106 178.634 176.600 -0.120 0.000 0.988 330 E CA 0.815 57.178 56.400 -0.060 0.000 0.799 330 E CB -0.211 29.453 29.700 -0.061 0.000 0.755 330 E HN 0.122 nan 8.360 nan 0.000 0.447 331 R N -0.428 119.952 120.500 -0.199 0.000 2.091 331 R HA -0.135 4.205 4.340 0.000 0.000 0.238 331 R C 1.052 177.130 176.300 -0.370 0.000 1.136 331 R CA 1.296 57.170 56.100 -0.376 0.000 0.959 331 R CB -0.057 29.849 30.300 -0.658 0.000 0.856 331 R HN 0.241 nan 8.270 nan 0.000 0.437 332 Y N -0.262 120.034 120.300 -0.007 0.000 2.708 332 Y HA 0.155 4.705 4.550 0.000 0.000 0.287 332 Y C 1.488 177.385 175.900 -0.005 0.000 1.145 332 Y CA -0.580 57.519 58.100 -0.003 0.000 1.249 332 Y CB 0.411 38.868 38.460 -0.004 0.000 1.152 332 Y HN 0.201 nan 8.280 nan 0.000 0.532 333 E N 0.607 120.818 120.200 0.019 0.000 2.033 333 E HA -0.273 4.077 4.350 0.000 0.000 0.199 333 E C 1.055 177.656 176.600 0.002 0.000 1.011 333 E CA 2.062 58.434 56.400 -0.047 0.000 0.815 333 E CB -0.043 29.518 29.700 -0.230 0.000 0.755 333 E HN 0.718 nan 8.360 nan 0.000 0.451 334 H N -0.736 118.392 119.070 0.096 0.000 2.389 334 H HA -0.080 4.476 4.556 0.000 0.000 0.299 334 H C 2.285 177.663 175.328 0.083 0.000 1.081 334 H CA 1.350 57.445 56.048 0.079 0.000 1.345 334 H CB 0.140 29.939 29.762 0.062 0.000 1.393 334 H HN 0.191 nan 8.280 nan 0.000 0.520 335 Q N 0.430 120.354 119.800 0.207 0.000 2.123 335 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 335 Q C 2.206 178.269 176.000 0.105 0.000 0.966 335 Q CA 0.737 56.617 55.803 0.129 0.000 0.845 335 Q CB 0.002 28.796 28.738 0.094 0.000 0.907 335 Q HN 0.435 nan 8.270 nan 0.000 0.439 336 L N 0.140 121.444 121.223 0.134 0.000 2.083 336 L HA -0.169 4.171 4.340 0.000 0.000 0.209 336 L C 2.582 179.545 176.870 0.156 0.000 1.083 336 L CA 1.199 56.127 54.840 0.146 0.000 0.752 336 L CB -0.316 41.863 42.059 0.199 0.000 0.899 336 L HN 0.196 nan 8.230 nan 0.000 0.433 337 R N -0.028 120.562 120.500 0.149 0.000 2.073 337 R HA -0.204 4.136 4.340 0.000 0.000 0.234 337 R C 2.312 178.695 176.300 0.137 0.000 1.134 337 R CA 1.688 57.875 56.100 0.144 0.000 0.952 337 R CB -0.126 30.260 30.300 0.143 0.000 0.850 337 R HN 0.413 nan 8.270 nan 0.000 0.433 338 Q N 0.216 120.090 119.800 0.124 0.000 2.061 338 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 338 Q C 2.296 178.369 176.000 0.121 0.000 0.984 338 Q CA 1.807 57.672 55.803 0.104 0.000 0.846 338 Q CB -0.107 28.678 28.738 0.079 0.000 0.902 338 Q HN 0.383 nan 8.270 nan 0.000 0.421 339 L N 0.638 121.933 121.223 0.119 0.000 2.046 339 L HA -0.227 4.113 4.340 0.000 0.000 0.208 339 L C 2.088 179.096 176.870 0.231 0.000 1.077 339 L CA 1.028 55.965 54.840 0.162 0.000 0.747 339 L CB -0.550 41.559 42.059 0.083 0.000 0.896 339 L HN 0.338 nan 8.230 nan 0.000 0.432 340 N N -0.189 118.638 118.700 0.211 0.000 2.188 340 N HA -0.167 4.573 4.740 0.000 0.000 0.184 340 N C 1.202 176.865 175.510 0.256 0.000 1.018 340 N CA 1.254 54.472 53.050 0.280 0.000 0.858 340 N CB -0.121 38.562 38.487 0.328 0.000 0.989 340 N HN 0.339 nan 8.380 nan 0.000 0.426 341 D N 0.707 121.216 120.400 0.183 0.000 2.310 341 D HA -0.039 4.601 4.640 0.000 0.000 0.212 341 D C 1.389 177.745 176.300 0.094 0.000 0.965 341 D CA 0.780 54.864 54.000 0.140 0.000 0.879 341 D CB 0.013 40.879 40.800 0.109 0.000 0.921 341 D HN 0.324 nan 8.370 nan 0.000 0.510 342 M N -1.333 118.322 119.600 0.091 0.000 2.428 342 M HA 0.209 4.689 4.480 0.000 0.000 0.239 342 M C 0.983 177.123 176.300 -0.266 0.000 1.121 342 M CA 0.212 55.542 55.300 0.049 0.000 1.019 342 M CB 1.132 33.882 32.600 0.249 0.000 1.485 342 M HN 0.059 nan 8.290 nan 0.000 0.484 343 G N 0.695 109.244 108.800 -0.420 0.000 2.159 343 G HA2 -0.229 3.731 3.960 0.000 0.000 0.227 343 G HA3 -0.229 3.731 3.960 0.000 0.000 0.227 343 G C -0.231 173.736 174.900 -1.554 0.000 0.986 343 G CA -0.635 43.863 45.100 -1.003 0.000 0.651 343 G HN 0.405 nan 8.290 nan 0.000 0.523 344 F N 0.994 120.550 119.950 -0.657 0.000 2.303 344 F HA 0.620 5.147 4.527 0.000 0.000 0.368 344 F C 1.127 176.765 175.800 -0.270 0.000 1.105 344 F CA -0.974 56.769 58.000 -0.429 0.000 1.153 344 F CB 0.415 39.299 39.000 -0.194 0.000 1.362 344 F HN 0.030 nan 8.300 nan 0.000 0.511 345 F N -1.122 118.906 119.950 0.130 0.000 2.678 345 F HA 0.043 4.570 4.527 0.000 0.000 0.291 345 F C 1.305 177.186 175.800 0.136 0.000 1.123 345 F CA -0.438 57.628 58.000 0.110 0.000 1.395 345 F CB 0.250 39.284 39.000 0.056 0.000 1.121 345 F HN 0.241 nan 8.300 nan 0.000 0.592 346 D N 1.423 121.984 120.400 0.268 0.000 2.363 346 D HA -0.101 4.539 4.640 0.000 0.000 0.263 346 D C 0.799 177.229 176.300 0.216 0.000 1.258 346 D CA 0.167 54.297 54.000 0.216 0.000 0.907 346 D CB 0.538 41.425 40.800 0.144 0.000 1.107 346 D HN 0.122 nan 8.370 nan 0.000 0.495 347 F N 4.503 124.510 119.950 0.095 0.000 2.102 347 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 347 F C 1.653 177.485 175.800 0.053 0.000 1.105 347 F CA 1.399 59.444 58.000 0.076 0.000 1.239 347 F CB 0.171 39.212 39.000 0.069 0.000 0.991 347 F HN 0.322 nan 8.300 nan 0.000 0.474 348 D N 0.170 120.594 120.400 0.039 0.000 2.123 348 D HA -0.159 4.481 4.640 0.000 0.000 0.196 348 D C 2.426 178.652 176.300 -0.123 0.000 0.992 348 D CA 1.355 55.305 54.000 -0.084 0.000 0.833 348 D CB -0.384 40.448 40.800 0.054 0.000 0.954 348 D HN 0.360 nan 8.370 nan 0.000 0.455 349 R N 0.343 120.813 120.500 -0.051 0.000 2.092 349 R HA -0.004 4.336 4.340 0.000 0.000 0.231 349 R C 2.074 178.305 176.300 -0.114 0.000 1.119 349 R CA 0.874 56.938 56.100 -0.059 0.000 0.970 349 R CB -0.274 30.023 30.300 -0.006 0.000 0.864 349 R HN 0.301 nan 8.270 nan 0.000 0.440 350 N N -0.024 118.605 118.700 -0.118 0.000 2.084 350 N HA -0.151 4.589 4.740 0.000 0.000 0.190 350 N C 1.771 177.119 175.510 -0.270 0.000 1.030 350 N CA 1.188 54.144 53.050 -0.158 0.000 0.849 350 N CB 0.034 38.476 38.487 -0.075 0.000 1.012 350 N HN -0.034 nan 8.380 nan 0.000 0.423 351 V N 1.390 121.082 119.914 -0.370 0.000 2.307 351 V HA -0.197 3.923 4.120 0.000 0.000 0.245 351 V C 2.370 178.286 176.094 -0.296 0.000 1.045 351 V CA 1.821 63.882 62.300 -0.398 0.000 1.024 351 V CB -0.877 30.653 31.823 -0.488 0.000 0.651 351 V HN 0.334 nan 8.190 nan 0.000 0.449 352 A N 0.229 122.918 122.820 -0.218 0.000 1.892 352 A HA -0.228 4.092 4.320 0.000 0.000 0.218 352 A C 2.429 179.914 177.584 -0.164 0.000 1.188 352 A CA 2.518 54.464 52.037 -0.151 0.000 0.631 352 A CB -0.918 18.017 19.000 -0.109 0.000 0.822 352 A HN 0.595 nan 8.150 nan 0.000 0.447 353 A N -0.712 121.997 122.820 -0.185 0.000 1.902 353 A HA 0.000 4.320 4.320 0.000 0.000 0.217 353 A C 2.180 179.628 177.584 -0.227 0.000 1.181 353 A CA 1.484 53.410 52.037 -0.186 0.000 0.623 353 A CB -0.557 18.328 19.000 -0.193 0.000 0.818 353 A HN 0.472 nan 8.150 nan 0.000 0.443 354 L N -1.157 119.868 121.223 -0.330 0.000 2.141 354 L HA -0.141 4.199 4.340 0.000 0.000 0.209 354 L C 2.832 179.454 176.870 -0.413 0.000 1.094 354 L CA 1.100 55.663 54.840 -0.462 0.000 0.763 354 L CB -0.332 41.228 42.059 -0.832 0.000 0.908 354 L HN 0.345 nan 8.230 nan 0.000 0.437 355 R N -0.368 119.941 120.500 -0.319 0.000 2.092 355 R HA -0.091 4.249 4.340 0.000 0.000 0.231 355 R C 2.350 178.601 176.300 -0.081 0.000 1.119 355 R CA 1.056 57.080 56.100 -0.127 0.000 0.970 355 R CB -0.183 30.080 30.300 -0.061 0.000 0.864 355 R HN 0.353 nan 8.270 nan 0.000 0.440 356 R N 0.215 120.654 120.500 -0.101 0.000 2.148 356 R HA -0.031 4.309 4.340 0.000 0.000 0.223 356 R C 2.044 178.302 176.300 -0.071 0.000 1.088 356 R CA 1.543 57.599 56.100 -0.074 0.000 0.985 356 R CB -0.116 30.138 30.300 -0.077 0.000 0.880 356 R HN 0.239 nan 8.270 nan 0.000 0.451 357 S N -0.753 114.890 115.700 -0.096 0.000 2.575 357 S HA 0.158 4.628 4.470 0.000 0.000 0.215 357 S C 1.344 175.912 174.600 -0.054 0.000 0.966 357 S CA 0.248 58.400 58.200 -0.081 0.000 0.911 357 S CB 0.724 63.860 63.200 -0.108 0.000 0.780 357 S HN 0.467 nan 8.310 nan 0.000 0.514 358 G N 0.845 109.620 108.800 -0.041 0.000 2.153 358 G HA2 0.071 4.031 3.960 0.000 0.000 0.252 358 G HA3 0.071 4.031 3.960 0.000 0.000 0.252 358 G C 1.012 175.941 174.900 0.049 0.000 0.994 358 G CA 0.257 45.365 45.100 0.013 0.000 0.698 358 G HN 1.873 nan 8.290 nan 0.000 0.521 359 G N -1.731 107.058 108.800 -0.018 0.000 2.141 359 G HA2 0.091 4.051 3.960 0.000 0.000 0.231 359 G HA3 0.091 4.051 3.960 0.000 0.000 0.231 359 G C 0.457 175.356 174.900 -0.002 0.000 0.984 359 G CA 1.235 46.348 45.100 0.023 0.000 0.660 359 G HN 2.197 nan 8.290 nan 0.000 0.525 360 S N -0.360 115.317 115.700 -0.038 0.000 2.499 360 S HA 0.519 4.989 4.470 0.000 0.000 0.275 360 S C 1.714 176.272 174.600 -0.069 0.000 1.257 360 S CA 0.186 58.364 58.200 -0.036 0.000 1.050 360 S CB 1.536 64.715 63.200 -0.036 0.000 0.937 360 S HN 0.687 nan 8.310 nan 0.000 0.490 361 V N 5.729 125.613 119.914 -0.049 0.000 2.358 361 V HA -0.140 3.980 4.120 0.000 0.000 0.246 361 V C 2.669 178.709 176.094 -0.090 0.000 1.047 361 V CA 1.858 64.117 62.300 -0.068 0.000 1.035 361 V CB -0.798 31.008 31.823 -0.028 0.000 0.658 361 V HN 0.911 nan 8.190 nan 0.000 0.452 362 Q N -0.239 119.522 119.800 -0.065 0.000 2.077 362 Q HA -0.208 4.132 4.340 0.000 0.000 0.206 362 Q C 2.305 178.252 176.000 -0.088 0.000 0.989 362 Q CA 1.998 57.760 55.803 -0.067 0.000 0.853 362 Q CB -0.533 28.179 28.738 -0.044 0.000 0.907 362 Q HN 0.726 nan 8.270 nan 0.000 0.418 363 G N 0.106 108.855 108.800 -0.084 0.000 2.402 363 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 363 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 363 G C 1.456 176.281 174.900 -0.126 0.000 1.162 363 G CA 0.829 45.874 45.100 -0.091 0.000 0.777 363 G HN 0.443 nan 8.290 nan 0.000 0.539 364 A N 0.780 123.509 122.820 -0.151 0.000 1.883 364 A HA -0.008 4.313 4.320 0.000 0.000 0.217 364 A C 2.444 179.874 177.584 -0.256 0.000 1.186 364 A CA 1.471 53.389 52.037 -0.199 0.000 0.624 364 A CB -0.562 18.309 19.000 -0.215 0.000 0.822 364 A HN 0.351 nan 8.150 nan 0.000 0.444 365 L N -0.397 120.661 121.223 -0.275 0.000 2.042 365 L HA -0.238 4.102 4.340 0.000 0.000 0.210 365 L C 2.549 179.255 176.870 -0.274 0.000 1.076 365 L CA 1.883 56.497 54.840 -0.376 0.000 0.749 365 L CB -0.538 41.356 42.059 -0.276 0.000 0.893 365 L HN 0.576 nan 8.230 nan 0.000 0.432 366 D N -0.840 119.457 120.400 -0.172 0.000 2.097 366 D HA -0.214 4.426 4.640 0.000 0.000 0.195 366 D C 2.220 178.450 176.300 -0.117 0.000 0.989 366 D CA 1.654 55.584 54.000 -0.117 0.000 0.827 366 D CB 0.305 41.053 40.800 -0.085 0.000 0.966 366 D HN 0.203 nan 8.370 nan 0.000 0.456 367 S N -0.405 115.215 115.700 -0.133 0.000 2.368 367 S HA -0.070 4.400 4.470 0.000 0.000 0.225 367 S C 2.282 176.807 174.600 -0.125 0.000 1.030 367 S CA 0.542 58.673 58.200 -0.117 0.000 0.999 367 S CB -0.167 62.960 63.200 -0.121 0.000 0.844 367 S HN 0.272 nan 8.310 nan 0.000 0.459 368 L N 0.686 121.791 121.223 -0.196 0.000 2.093 368 L HA -0.043 4.297 4.340 0.000 0.000 0.208 368 L C 2.175 178.989 176.870 -0.093 0.000 1.085 368 L CA 0.915 55.637 54.840 -0.196 0.000 0.755 368 L CB -0.369 41.419 42.059 -0.451 0.000 0.904 368 L HN 0.314 nan 8.230 nan 0.000 0.435 369 L N -1.330 119.831 121.223 -0.104 0.000 2.162 369 L HA -0.006 4.334 4.340 0.000 0.000 0.205 369 L C 1.111 177.976 176.870 -0.009 0.000 1.086 369 L CA 0.408 55.243 54.840 -0.009 0.000 0.778 369 L CB -0.240 41.811 42.059 -0.012 0.000 0.928 369 L HN 0.288 nan 8.230 nan 0.000 0.446 370 N N -0.176 118.504 118.700 -0.034 0.000 2.478 370 N HA 0.206 4.946 4.740 0.000 0.000 0.275 370 N C 0.303 175.798 175.510 -0.024 0.000 1.221 370 N CA 0.216 53.251 53.050 -0.025 0.000 0.979 370 N CB 0.580 39.048 38.487 -0.032 0.000 1.202 370 N HN 0.023 nan 8.380 nan 0.000 0.564 371 G N 0.000 108.789 108.800 -0.019 0.000 5.446 371 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 371 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 371 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925