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 2wqj_1_K DATA FIRST_RESID 351 DATA SEQUENCE DEDTYYLQVR GRENFEILMK LKESLELMEL 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 351 D HA 0.000 nan 4.640 nan 0.000 0.175 351 D C 0.000 176.214 176.300 -0.144 0.000 2.045 351 D CA 0.000 53.947 54.000 -0.088 0.000 0.868 351 D CB 0.000 40.772 40.800 -0.046 0.000 0.688 352 E N 0.411 120.545 120.200 -0.110 0.000 2.265 352 E HA -0.102 4.248 4.350 0.000 0.000 0.196 352 E C 0.282 176.759 176.600 -0.204 0.000 0.996 352 E CA 1.225 57.558 56.400 -0.113 0.000 0.832 352 E CB 0.067 29.740 29.700 -0.045 0.000 0.756 352 E HN 0.146 nan 8.360 nan 0.000 0.491 353 D N 0.001 120.256 120.400 -0.243 0.000 2.593 353 D HA 0.067 4.707 4.640 0.000 0.000 0.241 353 D C -1.034 174.940 176.300 -0.545 0.000 1.257 353 D CA 0.057 53.888 54.000 -0.283 0.000 0.828 353 D CB 0.510 41.288 40.800 -0.036 0.000 1.049 353 D HN -0.177 nan 8.370 nan 0.000 0.490 354 T N 0.222 114.330 114.554 -0.743 0.000 2.797 354 T HA 0.448 4.798 4.350 0.000 0.000 0.279 354 T C -0.867 173.298 174.700 -0.893 0.000 0.991 354 T CA -0.336 61.383 62.100 -0.635 0.000 0.979 354 T CB 0.886 69.545 68.868 -0.349 0.000 0.943 354 T HN -0.077 nan 8.240 nan 0.000 0.444 355 Y N 0.747 120.866 120.300 -0.302 0.000 2.602 355 Y HA 0.606 5.156 4.550 0.000 0.000 0.342 355 Y C -0.878 174.711 175.900 -0.518 0.000 1.029 355 Y CA -1.389 56.559 58.100 -0.253 0.000 1.080 355 Y CB 1.572 39.974 38.460 -0.098 0.000 1.284 355 Y HN 0.551 nan 8.280 nan 0.000 0.485 356 Y N 1.705 122.117 120.300 0.186 0.000 2.338 356 Y HA 0.406 4.956 4.550 0.000 0.000 0.328 356 Y C -0.783 175.184 175.900 0.112 0.000 0.965 356 Y CA -0.869 57.303 58.100 0.120 0.000 1.208 356 Y CB 1.414 39.920 38.460 0.076 0.000 1.132 356 Y HN 0.372 nan 8.280 nan 0.000 0.469 357 L N 4.269 125.612 121.223 0.200 0.000 2.313 357 L HA 0.288 4.628 4.340 0.000 0.000 0.282 357 L C 0.053 177.016 176.870 0.155 0.000 1.092 357 L CA -0.110 54.816 54.840 0.144 0.000 0.831 357 L CB 0.954 43.079 42.059 0.110 0.000 1.159 357 L HN 0.677 nan 8.230 nan 0.000 0.442 358 Q N 3.832 123.702 119.800 0.116 0.000 2.307 358 Q HA 0.459 4.799 4.340 0.000 0.000 0.259 358 Q C -1.516 174.534 176.000 0.082 0.000 0.998 358 Q CA -0.374 55.482 55.803 0.089 0.000 0.923 358 Q CB 0.793 29.569 28.738 0.063 0.000 1.196 358 Q HN 0.607 nan 8.270 nan 0.000 0.416 359 V N 3.422 123.389 119.914 0.089 0.000 2.407 359 V HA 0.543 4.663 4.120 0.000 0.000 0.291 359 V C 0.129 176.262 176.094 0.065 0.000 1.018 359 V CA -0.661 61.701 62.300 0.103 0.000 0.842 359 V CB 1.225 33.169 31.823 0.201 0.000 0.996 359 V HN 0.828 nan 8.190 nan 0.000 0.426 360 R N 2.845 123.376 120.500 0.052 0.000 2.248 360 R HA 0.688 5.028 4.340 0.000 0.000 0.328 360 R C 0.728 177.055 176.300 0.045 0.000 1.067 360 R CA 0.361 56.482 56.100 0.034 0.000 0.924 360 R CB 0.282 30.598 30.300 0.025 0.000 1.013 360 R HN 2.309 nan 8.270 nan 0.000 0.454 361 G N 0.227 109.048 108.800 0.035 0.000 2.788 361 G HA2 -0.072 3.888 3.960 0.000 0.000 0.686 361 G HA3 -0.072 3.888 3.960 0.000 0.000 0.686 361 G C 0.511 175.460 174.900 0.083 0.000 1.147 361 G CA 0.229 45.355 45.100 0.043 0.000 0.755 361 G HN 1.296 nan 8.290 nan 0.000 0.634 362 R N 0.877 121.424 120.500 0.077 0.000 2.115 362 R HA 0.038 4.378 4.340 0.000 0.000 0.226 362 R C 2.484 178.882 176.300 0.164 0.000 1.100 362 R CA 2.297 58.478 56.100 0.135 0.000 0.980 362 R CB -0.830 29.523 30.300 0.089 0.000 0.875 362 R HN 0.884 nan 8.270 nan 0.000 0.445 363 E N 0.246 120.506 120.200 0.099 0.000 2.038 363 E HA -0.236 4.114 4.350 0.000 0.000 0.195 363 E C 1.593 178.238 176.600 0.074 0.000 1.000 363 E CA 1.972 58.416 56.400 0.073 0.000 0.803 363 E CB -0.347 29.380 29.700 0.046 0.000 0.750 363 E HN 0.434 nan 8.360 nan 0.000 0.448 364 N N -0.082 118.669 118.700 0.085 0.000 2.244 364 N HA -0.138 4.602 4.740 0.000 0.000 0.183 364 N C 1.519 177.087 175.510 0.096 0.000 1.016 364 N CA 0.927 54.020 53.050 0.073 0.000 0.866 364 N CB -0.501 38.029 38.487 0.071 0.000 0.980 364 N HN 0.256 nan 8.380 nan 0.000 0.430 365 F N 2.027 121.985 119.950 0.014 0.000 2.134 365 F HA -0.088 4.439 4.527 0.000 0.000 0.299 365 F C 1.963 177.772 175.800 0.017 0.000 1.097 365 F CA 1.413 59.424 58.000 0.018 0.000 1.264 365 F CB -0.130 38.882 39.000 0.021 0.000 1.001 365 F HN 0.037 nan 8.300 nan 0.000 0.479 366 E N 0.363 120.484 120.200 -0.133 0.000 2.152 366 E HA -0.134 4.217 4.350 0.000 0.000 0.192 366 E C 2.334 178.823 176.600 -0.185 0.000 0.983 366 E CA 1.350 57.609 56.400 -0.235 0.000 0.818 366 E CB -0.174 29.505 29.700 -0.037 0.000 0.758 366 E HN 0.490 nan 8.360 nan 0.000 0.467 367 I N 1.021 121.532 120.570 -0.099 0.000 2.179 367 I HA -0.289 3.881 4.170 0.000 0.000 0.242 367 I C 2.279 178.336 176.117 -0.101 0.000 1.088 367 I CA 1.086 62.341 61.300 -0.074 0.000 1.357 367 I CB -0.207 37.774 38.000 -0.032 0.000 1.051 367 I HN 0.097 nan 8.210 nan 0.000 0.409 368 L N -0.314 120.839 121.223 -0.116 0.000 2.131 368 L HA -0.221 4.119 4.340 0.000 0.000 0.210 368 L C 2.633 179.410 176.870 -0.153 0.000 1.092 368 L CA 1.255 56.032 54.840 -0.105 0.000 0.759 368 L CB -0.401 41.623 42.059 -0.058 0.000 0.903 368 L HN 0.301 nan 8.230 nan 0.000 0.435 369 M N -0.825 118.611 119.600 -0.273 0.000 2.132 369 M HA -0.174 4.306 4.480 0.000 0.000 0.263 369 M C 2.286 178.500 176.300 -0.142 0.000 1.065 369 M CA 1.496 56.647 55.300 -0.249 0.000 1.122 369 M CB -0.289 32.082 32.600 -0.381 0.000 1.365 369 M HN 0.109 nan 8.290 nan 0.000 0.411 370 K N 0.732 121.057 120.400 -0.126 0.000 2.057 370 K HA -0.056 4.264 4.320 0.000 0.000 0.207 370 K C 1.906 178.471 176.600 -0.060 0.000 1.049 370 K CA 1.278 57.519 56.287 -0.078 0.000 0.931 370 K CB -0.769 31.692 32.500 -0.065 0.000 0.714 370 K HN 0.403 nan 8.250 nan 0.000 0.440 371 L N 1.056 122.243 121.223 -0.060 0.000 2.093 371 L HA -0.136 4.204 4.340 0.000 0.000 0.208 371 L C 2.725 179.572 176.870 -0.039 0.000 1.085 371 L CA 1.150 55.964 54.840 -0.043 0.000 0.755 371 L CB -0.426 41.610 42.059 -0.038 0.000 0.904 371 L HN 0.216 nan 8.230 nan 0.000 0.435 372 K N 0.803 121.173 120.400 -0.049 0.000 2.032 372 K HA -0.226 4.094 4.320 0.000 0.000 0.209 372 K C 1.895 178.476 176.600 -0.033 0.000 1.048 372 K CA 1.764 58.028 56.287 -0.038 0.000 0.927 372 K CB 0.006 32.480 32.500 -0.043 0.000 0.712 372 K HN 0.317 nan 8.250 nan 0.000 0.441 373 E N 0.073 120.250 120.200 -0.039 0.000 2.110 373 E HA -0.135 4.215 4.350 0.000 0.000 0.193 373 E C 2.081 178.667 176.600 -0.024 0.000 0.988 373 E CA 1.413 57.795 56.400 -0.030 0.000 0.804 373 E CB 0.040 29.720 29.700 -0.034 0.000 0.745 373 E HN 0.259 nan 8.360 nan 0.000 0.458 374 S N 1.077 116.762 115.700 -0.026 0.000 2.359 374 S HA -0.147 4.323 4.470 0.000 0.000 0.224 374 S C 2.015 176.605 174.600 -0.017 0.000 1.035 374 S CA 0.826 59.014 58.200 -0.021 0.000 1.018 374 S CB -0.256 62.931 63.200 -0.022 0.000 0.876 374 S HN 0.188 nan 8.310 nan 0.000 0.448 375 L N 1.216 122.428 121.223 -0.018 0.000 2.012 375 L HA -0.197 4.143 4.340 0.000 0.000 0.210 375 L C 2.607 179.469 176.870 -0.012 0.000 1.073 375 L CA 1.510 56.341 54.840 -0.015 0.000 0.748 375 L CB -0.555 41.495 42.059 -0.015 0.000 0.891 375 L HN 0.381 nan 8.230 nan 0.000 0.431 376 E N -0.188 120.005 120.200 -0.013 0.000 2.110 376 E HA -0.221 4.129 4.350 0.000 0.000 0.193 376 E C 2.305 178.899 176.600 -0.010 0.000 0.988 376 E CA 0.983 57.377 56.400 -0.011 0.000 0.804 376 E CB -0.096 29.597 29.700 -0.011 0.000 0.745 376 E HN 0.459 nan 8.360 nan 0.000 0.458 377 L N 0.238 121.454 121.223 -0.011 0.000 2.083 377 L HA -0.177 4.163 4.340 0.000 0.000 0.209 377 L C 2.492 179.357 176.870 -0.008 0.000 1.083 377 L CA 1.001 55.836 54.840 -0.010 0.000 0.752 377 L CB -0.345 41.708 42.059 -0.011 0.000 0.899 377 L HN 0.232 nan 8.230 nan 0.000 0.433 378 M N -0.914 118.681 119.600 -0.009 0.000 2.374 378 M HA -0.159 4.321 4.480 0.000 0.000 0.264 378 M C 1.510 177.807 176.300 -0.006 0.000 1.067 378 M CA 1.472 56.767 55.300 -0.008 0.000 1.103 378 M CB -0.307 32.288 32.600 -0.008 0.000 1.402 378 M HN 0.229 nan 8.290 nan 0.000 0.444 379 E N 0.164 120.361 120.200 -0.006 0.000 2.474 379 E HA 0.201 4.551 4.350 0.000 0.000 0.194 379 E C 0.504 177.102 176.600 -0.004 0.000 1.041 379 E CA -0.204 56.193 56.400 -0.005 0.000 0.874 379 E CB 0.405 30.102 29.700 -0.005 0.000 0.914 379 E HN 0.419 nan 8.360 nan 0.000 0.498 380 L N 0.000 121.220 121.223 -0.005 0.000 2.949 380 L HA 0.000 4.340 4.340 0.000 0.000 0.249 380 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 380 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502