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 2bwe_1_F 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 0.000 176.316 176.300 0.027 0.000 2.045 327 D CA 0.000 54.008 54.000 0.013 0.000 0.868 327 D CB 0.000 40.810 40.800 0.017 0.000 0.688 328 P HA -0.101 nan 4.420 nan 0.000 0.215 328 P C 0.898 178.341 177.300 0.239 0.000 1.153 328 P CA 1.256 64.456 63.100 0.167 0.000 0.853 328 P CB 0.524 32.403 31.700 0.298 0.000 0.788 329 E N -0.423 119.952 120.200 0.291 0.000 2.085 329 E HA -0.203 4.148 4.350 0.001 0.000 0.194 329 E C 2.009 178.696 176.600 0.145 0.000 0.994 329 E CA 1.222 57.776 56.400 0.256 0.000 0.801 329 E CB -0.550 29.227 29.700 0.128 0.000 0.743 329 E HN 0.253 nan 8.360 nan 0.000 0.453 330 E N 0.046 120.290 120.200 0.073 0.000 2.076 330 E HA -0.044 4.306 4.350 0.001 0.000 0.190 330 E C 1.906 178.501 176.600 -0.009 0.000 0.979 330 E CA 0.708 57.124 56.400 0.028 0.000 0.807 330 E CB -0.035 29.667 29.700 0.003 0.000 0.761 330 E HN 0.068 nan 8.360 nan 0.000 0.454 331 R N -0.593 119.852 120.500 -0.092 0.000 2.075 331 R HA -0.086 4.255 4.340 0.001 0.000 0.232 331 R C 0.752 176.901 176.300 -0.252 0.000 1.126 331 R CA 1.164 57.108 56.100 -0.261 0.000 0.963 331 R CB -0.078 29.911 30.300 -0.519 0.000 0.858 331 R HN 0.299 nan 8.270 nan 0.000 0.435 332 Y N 0.376 120.730 120.300 0.090 0.000 2.708 332 Y HA 0.153 4.703 4.550 0.001 0.000 0.287 332 Y C 1.648 177.623 175.900 0.126 0.000 1.145 332 Y CA -0.528 57.628 58.100 0.093 0.000 1.249 332 Y CB 0.377 38.869 38.460 0.054 0.000 1.152 332 Y HN 0.218 nan 8.280 nan 0.000 0.532 333 E N 1.185 121.527 120.200 0.238 0.000 2.026 333 E HA -0.316 4.035 4.350 0.001 0.000 0.206 333 E C 2.018 178.770 176.600 0.253 0.000 1.028 333 E CA 2.109 58.634 56.400 0.209 0.000 0.845 333 E CB -0.184 29.597 29.700 0.135 0.000 0.772 333 E HN 0.682 nan 8.360 nan 0.000 0.462 334 H N 0.144 119.271 119.070 0.094 0.000 2.524 334 H HA -0.019 4.538 4.556 0.001 0.000 0.282 334 H C 1.648 177.027 175.328 0.084 0.000 1.016 334 H CA 1.455 57.551 56.048 0.079 0.000 1.270 334 H CB -0.193 29.603 29.762 0.057 0.000 1.394 334 H HN 0.215 nan 8.280 nan 0.000 0.568 335 Q N 0.838 120.644 119.800 0.010 0.000 2.049 335 Q HA 0.086 4.427 4.340 0.001 0.000 0.198 335 Q C 2.836 178.852 176.000 0.026 0.000 0.971 335 Q CA 1.265 57.041 55.803 -0.044 0.000 0.833 335 Q CB -0.213 28.515 28.738 -0.016 0.000 0.896 335 Q HN 0.355 nan 8.270 nan 0.000 0.434 336 L N 0.350 121.640 121.223 0.111 0.000 2.081 336 L HA -0.263 4.077 4.340 0.001 0.000 0.212 336 L C 2.651 179.604 176.870 0.138 0.000 1.080 336 L CA 1.305 56.230 54.840 0.141 0.000 0.754 336 L CB -0.387 41.809 42.059 0.227 0.000 0.893 336 L HN 0.238 nan 8.230 nan 0.000 0.433 337 R N -0.098 120.479 120.500 0.129 0.000 2.073 337 R HA -0.182 4.159 4.340 0.001 0.000 0.234 337 R C 2.293 178.653 176.300 0.100 0.000 1.134 337 R CA 1.761 57.934 56.100 0.121 0.000 0.952 337 R CB -0.233 30.139 30.300 0.120 0.000 0.850 337 R HN 0.502 nan 8.270 nan 0.000 0.433 338 Q N 0.182 120.017 119.800 0.058 0.000 2.096 338 Q HA -0.159 4.182 4.340 0.001 0.000 0.204 338 Q C 2.322 178.363 176.000 0.068 0.000 0.982 338 Q CA 1.486 57.312 55.803 0.039 0.000 0.850 338 Q CB -0.116 28.610 28.738 -0.020 0.000 0.901 338 Q HN 0.355 nan 8.270 nan 0.000 0.422 339 L N 0.673 121.934 121.223 0.063 0.000 2.017 339 L HA -0.217 4.124 4.340 0.001 0.000 0.208 339 L C 2.167 179.158 176.870 0.203 0.000 1.073 339 L CA 0.981 55.885 54.840 0.108 0.000 0.745 339 L CB -0.582 41.499 42.059 0.036 0.000 0.894 339 L HN 0.330 nan 8.230 nan 0.000 0.432 340 N N 0.002 118.822 118.700 0.200 0.000 2.149 340 N HA -0.182 4.559 4.740 0.001 0.000 0.188 340 N C 0.901 176.559 175.510 0.247 0.000 1.019 340 N CA 1.355 54.572 53.050 0.279 0.000 0.857 340 N CB -0.167 38.497 38.487 0.294 0.000 0.997 340 N HN 0.323 nan 8.380 nan 0.000 0.426 341 D N 0.160 120.661 120.400 0.169 0.000 2.338 341 D HA 0.051 4.692 4.640 0.001 0.000 0.239 341 D C 0.927 177.283 176.300 0.093 0.000 1.095 341 D CA 0.437 54.514 54.000 0.128 0.000 0.888 341 D CB 0.042 40.900 40.800 0.097 0.000 0.899 341 D HN 0.318 nan 8.370 nan 0.000 0.525 342 M N -1.796 117.860 119.600 0.093 0.000 2.347 342 M HA 0.216 4.696 4.480 0.001 0.000 0.324 342 M C 0.944 177.151 176.300 -0.155 0.000 1.028 342 M CA -0.023 55.315 55.300 0.064 0.000 0.988 342 M CB 1.676 34.409 32.600 0.222 0.000 1.528 342 M HN 0.051 nan 8.290 nan 0.000 0.550 343 G N 0.728 109.344 108.800 -0.307 0.000 2.176 343 G HA2 -0.242 3.719 3.960 0.001 0.000 0.232 343 G HA3 -0.242 3.719 3.960 0.001 0.000 0.232 343 G C -0.177 173.953 174.900 -1.284 0.000 0.986 343 G CA -0.519 44.041 45.100 -0.901 0.000 0.643 343 G HN 0.390 nan 8.290 nan 0.000 0.522 344 F N 1.468 121.114 119.950 -0.507 0.000 2.451 344 F HA 0.547 5.074 4.527 0.001 0.000 0.356 344 F C 1.296 177.004 175.800 -0.154 0.000 1.178 344 F CA -0.806 57.001 58.000 -0.322 0.000 1.210 344 F CB -0.108 38.800 39.000 -0.152 0.000 1.504 344 F HN 0.095 nan 8.300 nan 0.000 0.598 345 F N -0.893 119.122 119.950 0.108 0.000 2.780 345 F HA -0.017 4.511 4.527 0.001 0.000 0.299 345 F C 1.248 177.124 175.800 0.128 0.000 1.146 345 F CA -0.353 57.707 58.000 0.099 0.000 1.428 345 F CB 0.144 39.172 39.000 0.047 0.000 1.115 345 F HN 0.202 nan 8.300 nan 0.000 0.583 346 D N 0.813 121.375 120.400 0.270 0.000 2.352 346 D HA -0.051 4.589 4.640 0.001 0.000 0.245 346 D C 0.786 177.217 176.300 0.219 0.000 1.224 346 D CA -0.170 53.962 54.000 0.220 0.000 0.879 346 D CB 0.420 41.310 40.800 0.149 0.000 1.057 346 D HN 0.097 nan 8.370 nan 0.000 0.491 347 F N 4.193 124.202 119.950 0.099 0.000 2.046 347 F HA -0.216 4.312 4.527 0.001 0.000 0.297 347 F C 1.634 177.465 175.800 0.052 0.000 1.123 347 F CA 1.584 59.630 58.000 0.077 0.000 1.199 347 F CB 0.031 39.074 39.000 0.071 0.000 0.972 347 F HN 0.339 nan 8.300 nan 0.000 0.474 348 D N 0.147 120.561 120.400 0.024 0.000 2.116 348 D HA -0.200 4.441 4.640 0.001 0.000 0.193 348 D C 2.487 178.700 176.300 -0.144 0.000 0.998 348 D CA 1.457 55.389 54.000 -0.114 0.000 0.836 348 D CB -0.436 40.388 40.800 0.039 0.000 0.951 348 D HN 0.339 nan 8.370 nan 0.000 0.449 349 R N 0.277 120.742 120.500 -0.058 0.000 2.083 349 R HA -0.106 4.235 4.340 0.001 0.000 0.237 349 R C 2.046 178.269 176.300 -0.129 0.000 1.137 349 R CA 1.081 57.143 56.100 -0.064 0.000 0.951 349 R CB -0.124 30.175 30.300 -0.001 0.000 0.851 349 R HN 0.179 nan 8.270 nan 0.000 0.434 350 N N 0.159 118.779 118.700 -0.134 0.000 2.043 350 N HA -0.147 4.594 4.740 0.001 0.000 0.193 350 N C 1.911 177.236 175.510 -0.308 0.000 1.037 350 N CA 1.340 54.280 53.050 -0.185 0.000 0.851 350 N CB -0.582 37.848 38.487 -0.094 0.000 1.027 350 N HN 0.012 nan 8.380 nan 0.000 0.422 351 V N 1.777 121.437 119.914 -0.424 0.000 2.287 351 V HA -0.238 3.883 4.120 0.001 0.000 0.248 351 V C 2.489 178.392 176.094 -0.319 0.000 1.053 351 V CA 1.871 63.908 62.300 -0.440 0.000 1.027 351 V CB -1.172 30.336 31.823 -0.524 0.000 0.646 351 V HN 0.321 nan 8.190 nan 0.000 0.447 352 A N 0.243 122.918 122.820 -0.240 0.000 1.873 352 A HA -0.242 4.079 4.320 0.001 0.000 0.218 352 A C 2.440 179.919 177.584 -0.174 0.000 1.193 352 A CA 2.709 54.649 52.037 -0.162 0.000 0.629 352 A CB -1.014 17.915 19.000 -0.120 0.000 0.826 352 A HN 0.631 nan 8.150 nan 0.000 0.447 353 A N -0.884 121.817 122.820 -0.197 0.000 1.933 353 A HA 0.018 4.338 4.320 0.001 0.000 0.218 353 A C 2.193 179.636 177.584 -0.235 0.000 1.175 353 A CA 1.503 53.424 52.037 -0.194 0.000 0.628 353 A CB -0.506 18.370 19.000 -0.206 0.000 0.814 353 A HN 0.479 nan 8.150 nan 0.000 0.444 354 L N -1.334 119.683 121.223 -0.343 0.000 2.131 354 L HA -0.087 4.254 4.340 0.001 0.000 0.206 354 L C 2.819 179.450 176.870 -0.398 0.000 1.087 354 L CA 0.828 55.387 54.840 -0.468 0.000 0.767 354 L CB -0.344 41.210 42.059 -0.842 0.000 0.917 354 L HN 0.335 nan 8.230 nan 0.000 0.441 355 R N -0.165 120.148 120.500 -0.312 0.000 2.081 355 R HA -0.149 4.191 4.340 0.001 0.000 0.235 355 R C 2.372 178.636 176.300 -0.059 0.000 1.131 355 R CA 1.294 57.341 56.100 -0.087 0.000 0.960 355 R CB -0.231 30.053 30.300 -0.027 0.000 0.856 355 R HN 0.319 nan 8.270 nan 0.000 0.436 356 R N 0.133 120.578 120.500 -0.092 0.000 2.115 356 R HA -0.054 4.287 4.340 0.001 0.000 0.230 356 R C 2.170 178.432 176.300 -0.064 0.000 1.111 356 R CA 1.630 57.689 56.100 -0.068 0.000 0.976 356 R CB -0.021 30.233 30.300 -0.077 0.000 0.870 356 R HN 0.211 nan 8.270 nan 0.000 0.445 357 S N -0.943 114.703 115.700 -0.090 0.000 2.575 357 S HA 0.137 4.607 4.470 0.001 0.000 0.215 357 S C 1.206 175.779 174.600 -0.046 0.000 0.966 357 S CA 0.206 58.361 58.200 -0.076 0.000 0.911 357 S CB 0.800 63.937 63.200 -0.106 0.000 0.780 357 S HN 0.447 nan 8.310 nan 0.000 0.514 358 G N 0.616 109.401 108.800 -0.025 0.000 2.198 358 G HA2 0.064 4.025 3.960 0.001 0.000 0.260 358 G HA3 0.064 4.025 3.960 0.001 0.000 0.260 358 G C 1.073 176.017 174.900 0.072 0.000 1.025 358 G CA 0.380 45.499 45.100 0.032 0.000 0.769 358 G HN 1.863 nan 8.290 nan 0.000 0.507 359 G N -1.814 107.008 108.800 0.036 0.000 2.213 359 G HA2 0.027 3.988 3.960 0.001 0.000 0.236 359 G HA3 0.027 3.988 3.960 0.001 0.000 0.236 359 G C 0.667 175.564 174.900 -0.006 0.000 0.991 359 G CA 1.189 46.343 45.100 0.089 0.000 0.629 359 G HN 2.180 nan 8.290 nan 0.000 0.517 360 S N 0.507 116.183 115.700 -0.040 0.000 2.465 360 S HA 0.427 4.898 4.470 0.001 0.000 0.280 360 S C 1.896 176.436 174.600 -0.098 0.000 1.232 360 S CA 0.293 58.459 58.200 -0.056 0.000 1.066 360 S CB 1.107 64.278 63.200 -0.049 0.000 0.929 360 S HN 0.772 nan 8.310 nan 0.000 0.494 361 V N 5.850 125.703 119.914 -0.101 0.000 2.261 361 V HA -0.205 3.916 4.120 0.001 0.000 0.246 361 V C 2.654 178.673 176.094 -0.125 0.000 1.047 361 V CA 2.366 64.590 62.300 -0.127 0.000 1.015 361 V CB -1.155 30.597 31.823 -0.118 0.000 0.642 361 V HN 0.995 nan 8.190 nan 0.000 0.446 362 Q N 0.501 120.245 119.800 -0.094 0.000 2.082 362 Q HA -0.245 4.096 4.340 0.001 0.000 0.211 362 Q C 2.165 178.107 176.000 -0.097 0.000 1.002 362 Q CA 2.770 58.523 55.803 -0.083 0.000 0.868 362 Q CB -0.745 27.958 28.738 -0.058 0.000 0.931 362 Q HN 0.619 nan 8.270 nan 0.000 0.414 363 G N -0.330 108.413 108.800 -0.095 0.000 2.404 363 G HA2 -0.187 3.774 3.960 0.001 0.000 0.215 363 G HA3 -0.187 3.774 3.960 0.001 0.000 0.215 363 G C 1.479 176.299 174.900 -0.133 0.000 1.174 363 G CA 0.844 45.885 45.100 -0.098 0.000 0.780 363 G HN 0.549 nan 8.290 nan 0.000 0.537 364 A N 0.461 123.181 122.820 -0.166 0.000 1.933 364 A HA 0.104 4.425 4.320 0.001 0.000 0.218 364 A C 2.387 179.808 177.584 -0.272 0.000 1.175 364 A CA 1.151 53.060 52.037 -0.213 0.000 0.628 364 A CB -0.447 18.407 19.000 -0.243 0.000 0.814 364 A HN 0.349 nan 8.150 nan 0.000 0.444 365 L N -0.510 120.540 121.223 -0.288 0.000 1.971 365 L HA -0.295 4.046 4.340 0.001 0.000 0.215 365 L C 2.461 179.170 176.870 -0.270 0.000 1.072 365 L CA 2.514 57.135 54.840 -0.365 0.000 0.758 365 L CB -0.576 41.336 42.059 -0.244 0.000 0.889 365 L HN 0.571 nan 8.230 nan 0.000 0.433 366 D N -1.063 119.236 120.400 -0.168 0.000 2.104 366 D HA -0.199 4.441 4.640 0.001 0.000 0.194 366 D C 2.199 178.433 176.300 -0.110 0.000 0.994 366 D CA 1.649 55.582 54.000 -0.112 0.000 0.830 366 D CB 0.137 40.887 40.800 -0.084 0.000 0.959 366 D HN 0.141 nan 8.370 nan 0.000 0.452 367 S N -0.761 114.863 115.700 -0.127 0.000 2.365 367 S HA -0.141 4.329 4.470 0.001 0.000 0.225 367 S C 1.988 176.517 174.600 -0.118 0.000 1.039 367 S CA 0.875 59.007 58.200 -0.114 0.000 1.033 367 S CB -0.342 62.782 63.200 -0.127 0.000 0.887 367 S HN 0.309 nan 8.310 nan 0.000 0.447 368 L N 0.738 121.849 121.223 -0.188 0.000 2.201 368 L HA 0.001 4.342 4.340 0.001 0.000 0.212 368 L C 1.741 178.581 176.870 -0.051 0.000 1.105 368 L CA 0.768 55.503 54.840 -0.174 0.000 0.775 368 L CB -0.356 41.437 42.059 -0.443 0.000 0.913 368 L HN 0.282 nan 8.230 nan 0.000 0.440 369 L N -0.013 121.173 121.223 -0.061 0.000 2.599 369 L HA 0.001 4.342 4.340 0.001 0.000 0.230 369 L C 1.169 178.045 176.870 0.009 0.000 1.141 369 L CA 0.381 55.235 54.840 0.023 0.000 0.877 369 L CB -0.229 41.844 42.059 0.023 0.000 1.009 369 L HN 0.469 nan 8.230 nan 0.000 0.447 370 N N -1.077 117.615 118.700 -0.013 0.000 2.075 370 N HA 0.230 4.971 4.740 0.001 0.000 0.226 370 N C 0.674 176.176 175.510 -0.013 0.000 1.343 370 N CA 0.738 53.782 53.050 -0.010 0.000 0.881 370 N CB 1.937 40.414 38.487 -0.016 0.000 1.100 370 N HN 0.188 nan 8.380 nan 0.000 0.495 371 G N 0.000 108.786 108.800 -0.023 0.000 5.446 371 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 371 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 371 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925