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 3mhv_1_A DATA FIRST_RESID 289 DATA SEQUENCE DRASKIEQIQ KLAKYAISAL NYEDLPTAKD ELTKALDLLN SI 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 289 D HA 0.000 nan 4.640 nan 0.000 0.175 289 D C 0.000 176.296 176.300 -0.007 0.000 2.045 289 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 289 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 290 R N 0.398 120.892 120.500 -0.009 0.000 1.345 290 R HA -0.281 4.074 4.340 0.025 0.000 0.057 290 R C 1.166 177.460 176.300 -0.010 0.000 0.948 290 R CA 3.356 59.451 56.100 -0.009 0.000 1.970 290 R CB -2.150 28.146 30.300 -0.007 0.000 0.291 290 R HN 0.504 nan 8.270 nan 0.000 0.722 291 A N 0.527 123.342 122.820 -0.008 0.000 2.019 291 A HA -0.014 4.321 4.320 0.025 0.000 0.219 291 A C 2.108 179.686 177.584 -0.010 0.000 1.164 291 A CA 2.503 54.536 52.037 -0.008 0.000 0.644 291 A CB -0.660 18.337 19.000 -0.006 0.000 0.805 291 A HN 0.998 nan 8.150 nan 0.000 0.449 292 S N -0.616 115.077 115.700 -0.011 0.000 2.460 292 S HA 0.036 4.520 4.470 0.025 0.000 0.226 292 S C 1.778 176.366 174.600 -0.020 0.000 1.057 292 S CA 0.664 58.856 58.200 -0.014 0.000 0.948 292 S CB -0.275 62.917 63.200 -0.012 0.000 0.822 292 S HN 0.526 nan 8.310 nan 0.000 0.512 293 K N 1.985 122.374 120.400 -0.018 0.000 2.074 293 K HA -0.071 4.264 4.320 0.025 0.000 0.209 293 K C 2.211 178.797 176.600 -0.025 0.000 1.048 293 K CA 1.927 58.201 56.287 -0.022 0.000 0.926 293 K CB -0.771 31.719 32.500 -0.017 0.000 0.713 293 K HN 0.677 nan 8.250 nan 0.000 0.444 294 I N -1.043 119.515 120.570 -0.020 0.000 2.493 294 I HA -0.172 4.013 4.170 0.025 0.000 0.254 294 I C 2.203 178.306 176.117 -0.024 0.000 1.160 294 I CA 1.519 62.808 61.300 -0.020 0.000 1.445 294 I CB -0.393 37.599 38.000 -0.014 0.000 1.086 294 I HN 0.193 nan 8.210 nan 0.000 0.433 295 E N 1.446 121.631 120.200 -0.025 0.000 2.230 295 E HA -0.235 4.130 4.350 0.025 0.000 0.192 295 E C 2.160 178.732 176.600 -0.046 0.000 0.987 295 E CA 0.529 56.912 56.400 -0.029 0.000 0.841 295 E CB 0.074 29.762 29.700 -0.021 0.000 0.783 295 E HN 0.522 nan 8.360 nan 0.000 0.481 296 Q N 0.779 120.547 119.800 -0.053 0.000 2.331 296 Q HA 0.034 4.389 4.340 0.025 0.000 0.203 296 Q C 1.740 177.681 176.000 -0.099 0.000 0.944 296 Q CA 0.824 56.578 55.803 -0.081 0.000 0.892 296 Q CB -0.068 28.629 28.738 -0.067 0.000 0.983 296 Q HN 0.422 nan 8.270 nan 0.000 0.482 297 I N 0.033 120.561 120.570 -0.070 0.000 2.202 297 I HA -0.298 3.887 4.170 0.025 0.000 0.242 297 I C 2.222 178.294 176.117 -0.075 0.000 1.091 297 I CA 1.303 62.564 61.300 -0.065 0.000 1.368 297 I CB -0.246 37.730 38.000 -0.041 0.000 1.058 297 I HN 0.267 nan 8.210 nan 0.000 0.410 298 Q N 0.599 120.361 119.800 -0.062 0.000 2.096 298 Q HA -0.278 4.077 4.340 0.025 0.000 0.204 298 Q C 2.175 178.123 176.000 -0.087 0.000 0.982 298 Q CA 1.619 57.391 55.803 -0.052 0.000 0.850 298 Q CB -0.182 28.536 28.738 -0.033 0.000 0.901 298 Q HN 0.220 nan 8.270 nan 0.000 0.422 299 K N 0.896 121.213 120.400 -0.139 0.000 2.063 299 K HA -0.134 4.201 4.320 0.025 0.000 0.208 299 K C 1.750 178.053 176.600 -0.496 0.000 1.048 299 K CA 1.145 57.270 56.287 -0.270 0.000 0.928 299 K CB -0.227 32.100 32.500 -0.287 0.000 0.713 299 K HN 0.130 nan 8.250 nan 0.000 0.442 300 L N -0.332 120.683 121.223 -0.347 0.000 1.973 300 L HA -0.120 4.234 4.340 0.025 0.000 0.208 300 L C 2.360 179.162 176.870 -0.113 0.000 1.073 300 L CA 1.464 56.136 54.840 -0.281 0.000 0.746 300 L CB -0.859 41.111 42.059 -0.149 0.000 0.891 300 L HN 0.301 nan 8.230 nan 0.000 0.433 301 A N -0.332 122.450 122.820 -0.063 0.000 2.139 301 A HA -0.239 4.096 4.320 0.025 0.000 0.221 301 A C 2.222 179.823 177.584 0.029 0.000 1.159 301 A CA 1.719 53.751 52.037 -0.009 0.000 0.662 301 A CB -0.384 18.608 19.000 -0.013 0.000 0.796 301 A HN 0.403 nan 8.150 nan 0.000 0.463 302 K N -1.656 118.769 120.400 0.042 0.000 2.029 302 K HA -0.020 4.315 4.320 0.025 0.000 0.205 302 K C 1.818 178.561 176.600 0.239 0.000 1.042 302 K CA 1.187 57.549 56.287 0.125 0.000 0.949 302 K CB -0.382 32.214 32.500 0.159 0.000 0.740 302 K HN 0.428 nan 8.250 nan 0.000 0.442 303 Y N 1.351 121.662 120.300 0.019 0.000 2.102 303 Y HA -0.290 4.259 4.550 -0.002 0.000 0.280 303 Y C 2.470 178.388 175.900 0.030 0.000 1.178 303 Y CA 0.971 59.087 58.100 0.028 0.000 1.146 303 Y CB -1.285 37.189 38.460 0.024 0.000 0.968 303 Y HN 0.136 nan 8.280 nan 0.000 0.504 304 A N 0.378 123.317 122.820 0.197 0.000 1.873 304 A HA -0.219 4.116 4.320 0.025 0.000 0.218 304 A C 2.432 180.066 177.584 0.083 0.000 1.193 304 A CA 2.123 54.227 52.037 0.111 0.000 0.629 304 A CB -1.201 17.839 19.000 0.066 0.000 0.826 304 A HN 0.439 nan 8.150 nan 0.000 0.447 305 I N -0.438 120.175 120.570 0.072 0.000 2.091 305 I HA -0.299 3.886 4.170 0.025 0.000 0.239 305 I C 2.866 178.999 176.117 0.027 0.000 1.061 305 I CA 1.848 63.171 61.300 0.038 0.000 1.317 305 I CB -0.545 37.475 38.000 0.033 0.000 1.031 305 I HN 0.488 nan 8.210 nan 0.000 0.401 306 S N 0.696 116.428 115.700 0.054 0.000 2.407 306 S HA -0.277 4.207 4.470 0.025 0.000 0.235 306 S C 2.089 176.728 174.600 0.065 0.000 1.036 306 S CA 1.674 59.899 58.200 0.041 0.000 1.013 306 S CB -0.285 62.952 63.200 0.062 0.000 0.820 306 S HN 0.491 nan 8.310 nan 0.000 0.476 307 A N 1.317 124.196 122.820 0.099 0.000 1.897 307 A HA 0.196 4.531 4.320 0.025 0.000 0.215 307 A C 2.181 179.820 177.584 0.092 0.000 1.181 307 A CA 1.222 53.345 52.037 0.144 0.000 0.620 307 A CB -0.739 18.330 19.000 0.116 0.000 0.821 307 A HN 0.585 nan 8.150 nan 0.000 0.443 308 L N -0.026 121.211 121.223 0.023 0.000 2.549 308 L HA -0.131 4.224 4.340 0.025 0.000 0.230 308 L C 1.049 177.860 176.870 -0.098 0.000 1.162 308 L CA 0.604 55.436 54.840 -0.013 0.000 0.834 308 L CB -0.638 41.413 42.059 -0.014 0.000 0.947 308 L HN 0.350 nan 8.230 nan 0.000 0.452 309 N N -0.898 117.669 118.700 -0.223 0.000 2.515 309 N HA -0.057 4.698 4.740 0.025 0.000 0.191 309 N C 0.143 175.172 175.510 -0.801 0.000 1.182 309 N CA 0.677 53.441 53.050 -0.476 0.000 0.879 309 N CB 0.078 38.214 38.487 -0.586 0.000 0.984 309 N HN 0.376 nan 8.380 nan 0.000 0.453 310 Y N -0.969 119.331 120.300 -0.001 0.000 2.830 310 Y HA 0.223 4.789 4.550 0.027 0.000 0.255 310 Y C 0.144 176.043 175.900 -0.000 0.000 1.130 310 Y CA -0.474 57.624 58.100 -0.003 0.000 1.217 310 Y CB 0.214 38.670 38.460 -0.006 0.000 1.296 310 Y HN -0.071 nan 8.280 nan 0.000 0.571 311 E N 0.088 120.318 120.200 0.051 0.000 3.426 311 E HA -0.292 4.073 4.350 0.025 0.000 0.291 311 E C -0.188 176.448 176.600 0.059 0.000 0.898 311 E CA 1.047 57.471 56.400 0.041 0.000 0.970 311 E CB -0.587 29.134 29.700 0.034 0.000 1.489 311 E HN 0.395 nan 8.360 nan 0.000 0.461 312 D N 1.005 121.462 120.400 0.094 0.000 2.479 312 D HA -0.053 4.601 4.640 0.025 0.000 0.253 312 D C 1.244 177.578 176.300 0.057 0.000 1.278 312 D CA 0.336 54.384 54.000 0.080 0.000 1.145 312 D CB -0.061 40.802 40.800 0.105 0.000 1.118 312 D HN 0.337 nan 8.370 nan 0.000 0.513 313 L N 3.376 124.624 121.223 0.041 0.000 2.046 313 L HA -0.105 4.249 4.340 0.025 0.000 0.208 313 L C -0.535 176.354 176.870 0.032 0.000 1.077 313 L CA 0.728 55.587 54.840 0.032 0.000 0.747 313 L CB -1.673 40.400 42.059 0.023 0.000 0.896 313 L HN 0.274 nan 8.230 nan 0.000 0.432 314 P HA -0.193 nan 4.420 nan 0.000 0.211 314 P C 1.699 179.019 177.300 0.033 0.000 1.181 314 P CA 1.881 64.997 63.100 0.028 0.000 0.929 314 P CB -0.134 31.581 31.700 0.025 0.000 0.789 315 T N -0.437 114.142 114.554 0.042 0.000 2.624 315 T HA -0.265 4.100 4.350 0.025 0.000 0.268 315 T C 1.809 176.543 174.700 0.056 0.000 1.041 315 T CA 2.025 64.156 62.100 0.052 0.000 1.159 315 T CB -1.231 67.677 68.868 0.065 0.000 0.863 315 T HN 0.106 nan 8.240 nan 0.000 0.434 316 A N 1.675 124.528 122.820 0.055 0.000 1.849 316 A HA -0.226 4.109 4.320 0.025 0.000 0.217 316 A C 2.188 179.794 177.584 0.036 0.000 1.202 316 A CA 2.290 54.356 52.037 0.049 0.000 0.629 316 A CB -0.804 18.221 19.000 0.041 0.000 0.834 316 A HN 0.492 nan 8.150 nan 0.000 0.447 317 K N -0.724 119.693 120.400 0.029 0.000 2.362 317 K HA -0.250 4.085 4.320 0.025 0.000 0.202 317 K C 1.520 178.132 176.600 0.020 0.000 1.045 317 K CA 1.813 58.113 56.287 0.021 0.000 0.936 317 K CB -0.166 32.344 32.500 0.018 0.000 0.747 317 K HN 0.672 nan 8.250 nan 0.000 0.467 318 D N 0.111 120.527 120.400 0.026 0.000 2.214 318 D HA -0.096 4.559 4.640 0.025 0.000 0.217 318 D C 1.509 177.823 176.300 0.023 0.000 0.973 318 D CA 1.027 55.041 54.000 0.024 0.000 0.880 318 D CB 0.124 40.941 40.800 0.028 0.000 1.031 318 D HN 0.140 nan 8.370 nan 0.000 0.468 319 E N 0.453 120.674 120.200 0.035 0.000 2.077 319 E HA -0.142 4.223 4.350 0.025 0.000 0.193 319 E C 2.393 178.999 176.600 0.010 0.000 0.989 319 E CA 0.554 56.971 56.400 0.028 0.000 0.800 319 E CB -0.304 29.434 29.700 0.063 0.000 0.746 319 E HN 0.401 nan 8.360 nan 0.000 0.452 320 L N 0.987 122.220 121.223 0.017 0.000 2.549 320 L HA -0.117 4.238 4.340 0.025 0.000 0.230 320 L C 2.085 178.956 176.870 0.003 0.000 1.162 320 L CA 0.771 55.617 54.840 0.009 0.000 0.834 320 L CB -0.144 41.923 42.059 0.014 0.000 0.947 320 L HN 0.161 nan 8.230 nan 0.000 0.452 321 T N -1.554 113.002 114.554 0.004 0.000 3.044 321 T HA -0.031 4.334 4.350 0.025 0.000 0.237 321 T C 1.778 176.476 174.700 -0.003 0.000 1.001 321 T CA 0.210 62.311 62.100 0.002 0.000 1.160 321 T CB 0.210 69.081 68.868 0.005 0.000 0.889 321 T HN 0.163 nan 8.240 nan 0.000 0.442 322 K N 1.758 122.156 120.400 -0.003 0.000 2.173 322 K HA -0.109 4.226 4.320 0.025 0.000 0.207 322 K C 2.430 179.019 176.600 -0.018 0.000 1.046 322 K CA 1.351 57.633 56.287 -0.009 0.000 0.929 322 K CB -0.259 32.235 32.500 -0.010 0.000 0.720 322 K HN 0.273 nan 8.250 nan 0.000 0.453 323 A N 1.602 124.408 122.820 -0.022 0.000 1.841 323 A HA -0.144 4.191 4.320 0.025 0.000 0.214 323 A C 2.155 179.727 177.584 -0.020 0.000 1.195 323 A CA 1.064 53.083 52.037 -0.029 0.000 0.611 323 A CB -0.673 18.307 19.000 -0.032 0.000 0.835 323 A HN 0.221 nan 8.150 nan 0.000 0.443 324 L N 0.384 121.599 121.223 -0.013 0.000 1.990 324 L HA -0.243 4.112 4.340 0.025 0.000 0.213 324 L C 1.763 178.628 176.870 -0.009 0.000 1.072 324 L CA 2.798 57.632 54.840 -0.010 0.000 0.755 324 L CB -0.813 41.242 42.059 -0.006 0.000 0.889 324 L HN 0.401 nan 8.230 nan 0.000 0.432 325 D N -0.662 119.733 120.400 -0.008 0.000 2.116 325 D HA -0.229 4.426 4.640 0.025 0.000 0.193 325 D C 2.154 178.448 176.300 -0.009 0.000 0.998 325 D CA 1.489 55.484 54.000 -0.007 0.000 0.836 325 D CB -0.381 40.415 40.800 -0.006 0.000 0.951 325 D HN 0.271 nan 8.370 nan 0.000 0.449 326 L N 0.345 121.560 121.223 -0.013 0.000 2.191 326 L HA -0.066 4.289 4.340 0.025 0.000 0.212 326 L C 1.863 178.725 176.870 -0.014 0.000 1.103 326 L CA 0.970 55.800 54.840 -0.015 0.000 0.769 326 L CB -0.464 41.582 42.059 -0.021 0.000 0.908 326 L HN 0.068 nan 8.230 nan 0.000 0.438 327 L N -1.091 120.123 121.223 -0.014 0.000 2.478 327 L HA -0.021 4.334 4.340 0.025 0.000 0.223 327 L C 1.782 178.647 176.870 -0.009 0.000 1.140 327 L CA 1.351 56.184 54.840 -0.012 0.000 0.842 327 L CB -0.771 41.281 42.059 -0.012 0.000 0.953 327 L HN 0.333 nan 8.230 nan 0.000 0.452 328 N N -1.503 117.192 118.700 -0.008 0.000 2.388 328 N HA -0.030 4.725 4.740 0.025 0.000 0.176 328 N C 1.745 177.251 175.510 -0.006 0.000 1.062 328 N CA 0.947 53.993 53.050 -0.006 0.000 0.895 328 N CB 0.248 38.732 38.487 -0.005 0.000 1.018 328 N HN 0.355 nan 8.380 nan 0.000 0.456 329 S N 0.651 116.346 115.700 -0.008 0.000 2.453 329 S HA 0.049 4.534 4.470 0.025 0.000 0.231 329 S C 1.138 175.733 174.600 -0.007 0.000 1.005 329 S CA 0.009 58.205 58.200 -0.007 0.000 0.949 329 S CB -0.044 63.151 63.200 -0.008 0.000 0.774 329 S HN 0.016 nan 8.310 nan 0.000 0.510 330 I N 0.000 120.565 120.570 -0.008 0.000 2.984 330 I HA 0.000 4.185 4.170 0.025 0.000 0.288 330 I CA 0.000 61.295 61.300 -0.008 0.000 1.566 330 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494