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 2qsg_1_X DATA FIRST_RESID 256 DATA SEQUENCE GLTVEDLLSL RQVVSGNPEA LAPLLENISA RYPQLREHIM ANPEVFVSML DATA SEQUENCE LEAV 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 256 G HA2 0.000 nan 3.960 nan 0.000 0.244 256 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 256 G C 0.000 174.984 174.900 0.140 0.000 0.946 256 G CA 0.000 45.133 45.100 0.055 0.000 0.502 257 L N 1.249 122.524 121.223 0.085 0.000 2.304 257 L HA 0.772 5.113 4.340 0.000 0.000 0.268 257 L C 1.279 178.238 176.870 0.148 0.000 1.010 257 L CA -0.782 54.139 54.840 0.133 0.000 0.813 257 L CB 1.720 43.676 42.059 -0.173 0.000 1.315 257 L HN 0.620 nan 8.230 nan 0.000 0.445 258 T N -2.230 112.459 114.554 0.224 0.000 2.898 258 T HA 0.226 4.576 4.350 0.000 0.000 0.301 258 T C 1.211 175.946 174.700 0.059 0.000 1.049 258 T CA -0.686 61.494 62.100 0.134 0.000 1.095 258 T CB 0.641 69.601 68.868 0.154 0.000 0.976 258 T HN 0.274 nan 8.240 nan 0.000 0.539 259 V N 1.141 121.078 119.914 0.038 0.000 2.515 259 V HA -0.109 4.011 4.120 0.000 0.000 0.250 259 V C 2.722 178.822 176.094 0.010 0.000 1.058 259 V CA 1.946 64.255 62.300 0.014 0.000 1.064 259 V CB -1.189 30.640 31.823 0.011 0.000 0.675 259 V HN 1.057 nan 8.190 nan 0.000 0.461 260 E N 0.496 120.712 120.200 0.026 0.000 2.051 260 E HA -0.258 4.092 4.350 0.000 0.000 0.192 260 E C 1.841 178.452 176.600 0.018 0.000 0.991 260 E CA 1.703 58.117 56.400 0.024 0.000 0.799 260 E CB -0.040 29.682 29.700 0.036 0.000 0.748 260 E HN 0.608 nan 8.360 nan 0.000 0.449 261 D N 0.749 121.165 120.400 0.027 0.000 2.123 261 D HA -0.150 4.490 4.640 0.000 0.000 0.200 261 D C 2.158 178.435 176.300 -0.038 0.000 0.976 261 D CA 0.615 54.617 54.000 0.002 0.000 0.831 261 D CB -0.372 40.426 40.800 -0.003 0.000 0.974 261 D HN 0.236 nan 8.370 nan 0.000 0.469 262 L N 0.885 122.077 121.223 -0.051 0.000 2.187 262 L HA -0.115 4.226 4.340 0.000 0.000 0.213 262 L C 2.238 179.074 176.870 -0.058 0.000 1.100 262 L CA 0.869 55.666 54.840 -0.072 0.000 0.765 262 L CB -0.131 41.884 42.059 -0.074 0.000 0.904 262 L HN 0.019 nan 8.230 nan 0.000 0.437 263 L N -1.126 120.076 121.223 -0.035 0.000 1.989 263 L HA -0.231 4.109 4.340 0.000 0.000 0.211 263 L C 2.473 179.326 176.870 -0.027 0.000 1.071 263 L CA 2.025 56.848 54.840 -0.028 0.000 0.749 263 L CB -0.283 41.767 42.059 -0.015 0.000 0.890 263 L HN 0.311 nan 8.230 nan 0.000 0.431 264 S N 0.172 115.860 115.700 -0.020 0.000 2.348 264 S HA -0.211 4.259 4.470 0.000 0.000 0.221 264 S C 1.879 176.466 174.600 -0.021 0.000 1.033 264 S CA 1.565 59.756 58.200 -0.015 0.000 1.010 264 S CB -0.590 62.607 63.200 -0.005 0.000 0.891 264 S HN 0.447 nan 8.310 nan 0.000 0.442 265 L N 1.235 122.440 121.223 -0.029 0.000 2.021 265 L HA -0.245 4.095 4.340 0.000 0.000 0.215 265 L C 2.813 179.655 176.870 -0.046 0.000 1.074 265 L CA 1.684 56.505 54.840 -0.031 0.000 0.760 265 L CB -0.241 41.791 42.059 -0.045 0.000 0.889 265 L HN 0.276 nan 8.230 nan 0.000 0.433 266 R N -0.798 119.663 120.500 -0.065 0.000 2.075 266 R HA -0.243 4.097 4.340 0.000 0.000 0.232 266 R C 2.320 178.594 176.300 -0.043 0.000 1.126 266 R CA 1.765 57.824 56.100 -0.068 0.000 0.963 266 R CB -0.151 30.104 30.300 -0.075 0.000 0.858 266 R HN 0.364 nan 8.270 nan 0.000 0.435 267 Q N 0.292 120.073 119.800 -0.032 0.000 2.050 267 Q HA -0.110 4.231 4.340 0.000 0.000 0.202 267 Q C 1.866 177.856 176.000 -0.016 0.000 0.980 267 Q CA 2.155 57.945 55.803 -0.021 0.000 0.840 267 Q CB -0.379 28.349 28.738 -0.016 0.000 0.898 267 Q HN 0.211 nan 8.270 nan 0.000 0.424 268 V N -0.289 119.617 119.914 -0.013 0.000 2.358 268 V HA -0.201 3.919 4.120 0.000 0.000 0.246 268 V C 2.327 178.418 176.094 -0.005 0.000 1.047 268 V CA 1.549 63.846 62.300 -0.006 0.000 1.035 268 V CB -0.492 31.331 31.823 -0.000 0.000 0.658 268 V HN 0.296 nan 8.190 nan 0.000 0.452 269 V N 0.830 120.738 119.914 -0.010 0.000 2.407 269 V HA -0.201 3.920 4.120 0.000 0.000 0.248 269 V C 2.627 178.714 176.094 -0.012 0.000 1.055 269 V CA 2.354 64.650 62.300 -0.008 0.000 1.049 269 V CB -0.346 31.467 31.823 -0.017 0.000 0.662 269 V HN 0.781 nan 8.190 nan 0.000 0.455 270 S N -0.524 115.165 115.700 -0.018 0.000 2.439 270 S HA 0.102 4.572 4.470 0.000 0.000 0.224 270 S C 1.704 176.297 174.600 -0.011 0.000 1.029 270 S CA 0.916 59.105 58.200 -0.017 0.000 0.946 270 S CB 0.389 63.575 63.200 -0.023 0.000 0.797 270 S HN 0.521 nan 8.310 nan 0.000 0.504 271 G N 0.252 109.046 108.800 -0.010 0.000 2.958 271 G HA2 0.297 4.257 3.960 0.000 0.000 0.225 271 G HA3 0.297 4.257 3.960 0.000 0.000 0.225 271 G C 0.255 175.152 174.900 -0.004 0.000 1.036 271 G CA -0.422 44.673 45.100 -0.007 0.000 0.880 271 G HN 0.411 nan 8.290 nan 0.000 0.557 272 N N 0.745 119.443 118.700 -0.003 0.000 2.628 272 N HA 0.174 4.914 4.740 0.000 0.000 0.299 272 N C -2.186 173.325 175.510 0.002 0.000 1.834 272 N CA -0.701 52.348 53.050 -0.001 0.000 0.871 272 N CB 2.182 40.668 38.487 -0.001 0.000 1.377 272 N HN 0.113 nan 8.380 nan 0.000 0.493 273 P HA -0.107 nan 4.420 nan 0.000 0.230 273 P C 1.195 178.499 177.300 0.007 0.000 1.158 273 P CA 0.947 64.051 63.100 0.006 0.000 0.769 273 P CB 0.356 32.060 31.700 0.006 0.000 0.807 274 E N 0.831 121.034 120.200 0.005 0.000 2.333 274 E HA -0.119 4.231 4.350 0.000 0.000 0.198 274 E C 1.232 177.835 176.600 0.006 0.000 1.007 274 E CA 1.215 57.618 56.400 0.005 0.000 0.845 274 E CB -0.839 28.863 29.700 0.004 0.000 0.766 274 E HN 0.207 nan 8.360 nan 0.000 0.507 275 A N 0.790 123.613 122.820 0.006 0.000 2.545 275 A HA 0.364 4.684 4.320 0.000 0.000 0.277 275 A C 1.808 179.397 177.584 0.009 0.000 1.301 275 A CA -0.428 51.613 52.037 0.007 0.000 0.935 275 A CB -0.332 18.671 19.000 0.006 0.000 1.093 275 A HN 0.154 nan 8.150 nan 0.000 0.519 276 L N -0.808 120.422 121.223 0.011 0.000 2.005 276 L HA -0.176 4.164 4.340 0.000 0.000 0.207 276 L C 3.078 179.956 176.870 0.014 0.000 1.072 276 L CA 1.314 56.163 54.840 0.015 0.000 0.744 276 L CB -0.510 41.560 42.059 0.018 0.000 0.895 276 L HN 0.492 nan 8.230 nan 0.000 0.433 277 A N 0.907 123.734 122.820 0.011 0.000 1.870 277 A HA -0.227 4.093 4.320 0.000 0.000 0.219 277 A C -0.025 177.565 177.584 0.010 0.000 1.224 277 A CA 2.633 54.676 52.037 0.009 0.000 0.650 277 A CB -2.196 16.808 19.000 0.008 0.000 0.836 277 A HN 0.360 nan 8.150 nan 0.000 0.454 278 P HA -0.070 nan 4.420 nan 0.000 0.220 278 P C 1.754 179.063 177.300 0.015 0.000 1.152 278 P CA 0.687 63.794 63.100 0.012 0.000 0.812 278 P CB -0.158 31.549 31.700 0.011 0.000 0.792 279 L N -0.262 120.970 121.223 0.015 0.000 2.056 279 L HA -0.081 4.260 4.340 0.000 0.000 0.207 279 L C 2.415 179.296 176.870 0.018 0.000 1.078 279 L CA 1.513 56.364 54.840 0.017 0.000 0.749 279 L CB -1.155 40.913 42.059 0.015 0.000 0.901 279 L HN -0.064 nan 8.230 nan 0.000 0.433 280 L N -0.517 120.716 121.223 0.015 0.000 2.017 280 L HA -0.211 4.129 4.340 0.000 0.000 0.208 280 L C 2.696 179.571 176.870 0.010 0.000 1.073 280 L CA 1.097 55.943 54.840 0.009 0.000 0.745 280 L CB -0.697 41.366 42.059 0.006 0.000 0.894 280 L HN 0.252 nan 8.230 nan 0.000 0.432 281 E N 0.459 120.666 120.200 0.012 0.000 2.033 281 E HA -0.283 4.067 4.350 0.000 0.000 0.199 281 E C 1.849 178.464 176.600 0.024 0.000 1.011 281 E CA 2.023 58.432 56.400 0.014 0.000 0.815 281 E CB -0.436 29.271 29.700 0.012 0.000 0.755 281 E HN 0.468 nan 8.360 nan 0.000 0.451 282 N N 0.966 119.683 118.700 0.029 0.000 2.013 282 N HA -0.179 4.561 4.740 0.000 0.000 0.195 282 N C 2.045 177.596 175.510 0.069 0.000 1.051 282 N CA 1.740 54.815 53.050 0.042 0.000 0.851 282 N CB -0.597 37.913 38.487 0.039 0.000 1.044 282 N HN 0.172 nan 8.380 nan 0.000 0.422 283 I N 0.194 120.804 120.570 0.066 0.000 2.208 283 I HA -0.299 3.872 4.170 0.000 0.000 0.245 283 I C 1.965 178.166 176.117 0.141 0.000 1.097 283 I CA 1.712 63.072 61.300 0.099 0.000 1.363 283 I CB -0.332 37.661 38.000 -0.011 0.000 1.051 283 I HN 0.458 nan 8.210 nan 0.000 0.413 284 S N 0.788 116.527 115.700 0.065 0.000 2.423 284 S HA -0.041 4.429 4.470 0.000 0.000 0.231 284 S C 2.090 176.734 174.600 0.074 0.000 1.014 284 S CA 0.677 58.911 58.200 0.057 0.000 0.965 284 S CB -0.489 62.716 63.200 0.007 0.000 0.785 284 S HN 0.490 nan 8.310 nan 0.000 0.495 285 A N 1.904 124.764 122.820 0.067 0.000 1.968 285 A HA 0.148 4.468 4.320 0.000 0.000 0.217 285 A C 2.330 179.946 177.584 0.054 0.000 1.169 285 A CA 0.731 52.797 52.037 0.049 0.000 0.638 285 A CB -0.358 18.663 19.000 0.035 0.000 0.812 285 A HN 0.499 nan 8.150 nan 0.000 0.446 286 R N -2.393 118.170 120.500 0.105 0.000 2.280 286 R HA 0.099 4.439 4.340 0.000 0.000 0.195 286 R C -0.686 175.581 176.300 -0.054 0.000 0.935 286 R CA 0.360 56.490 56.100 0.051 0.000 1.033 286 R CB 0.165 30.528 30.300 0.106 0.000 0.964 286 R HN 0.537 nan 8.270 nan 0.000 0.489 287 Y N -0.271 120.025 120.300 -0.007 0.000 2.748 287 Y HA 0.284 4.835 4.550 0.001 0.000 0.359 287 Y C -1.927 173.965 175.900 -0.013 0.000 1.030 287 Y CA -2.660 55.434 58.100 -0.009 0.000 1.169 287 Y CB 1.516 39.968 38.460 -0.013 0.000 1.127 287 Y HN -0.056 nan 8.280 nan 0.000 0.644 288 P HA -0.177 nan 4.420 nan 0.000 0.219 288 P C 0.985 178.317 177.300 0.053 0.000 1.146 288 P CA 1.506 64.633 63.100 0.045 0.000 0.808 288 P CB 0.480 32.188 31.700 0.013 0.000 0.779 289 Q N -0.765 119.079 119.800 0.073 0.000 2.079 289 Q HA -0.107 4.233 4.340 0.000 0.000 0.200 289 Q C 2.083 178.138 176.000 0.093 0.000 0.974 289 Q CA 0.828 56.679 55.803 0.081 0.000 0.840 289 Q CB -1.537 27.259 28.738 0.096 0.000 0.898 289 Q HN 0.143 nan 8.270 nan 0.000 0.430 290 L N 1.207 122.485 121.223 0.092 0.000 2.054 290 L HA -0.369 3.971 4.340 0.000 0.000 0.220 290 L C 2.322 179.190 176.870 -0.002 0.000 1.081 290 L CA 2.364 57.215 54.840 0.017 0.000 0.780 290 L CB -0.507 41.529 42.059 -0.039 0.000 0.893 290 L HN 0.199 nan 8.230 nan 0.000 0.438 291 R N 0.099 120.598 120.500 -0.002 0.000 2.168 291 R HA -0.302 4.038 4.340 0.000 0.000 0.242 291 R C 2.232 178.532 176.300 -0.001 0.000 1.123 291 R CA 2.368 58.460 56.100 -0.014 0.000 0.928 291 R CB -1.075 29.225 30.300 -0.001 0.000 0.873 291 R HN 0.543 nan 8.270 nan 0.000 0.434 292 E N -0.544 119.670 120.200 0.024 0.000 2.150 292 E HA -0.177 4.173 4.350 0.000 0.000 0.193 292 E C 1.846 178.460 176.600 0.023 0.000 0.985 292 E CA 1.399 57.809 56.400 0.018 0.000 0.814 292 E CB -0.470 29.242 29.700 0.019 0.000 0.752 292 E HN 0.575 nan 8.360 nan 0.000 0.466 293 H N 0.352 119.403 119.070 -0.032 0.000 2.293 293 H HA -0.106 4.450 4.556 0.000 0.000 0.300 293 H C 1.849 177.145 175.328 -0.052 0.000 1.082 293 H CA 1.869 57.901 56.048 -0.027 0.000 1.308 293 H CB -0.034 29.718 29.762 -0.017 0.000 1.375 293 H HN 0.153 nan 8.280 nan 0.000 0.495 294 I N 0.704 121.316 120.570 0.070 0.000 2.163 294 I HA -0.284 3.886 4.170 0.000 0.000 0.243 294 I C 2.765 178.864 176.117 -0.031 0.000 1.085 294 I CA 1.012 62.291 61.300 -0.036 0.000 1.347 294 I CB -1.051 36.841 38.000 -0.180 0.000 1.044 294 I HN 0.276 nan 8.210 nan 0.000 0.408 295 M N 0.523 120.103 119.600 -0.034 0.000 2.144 295 M HA -0.179 4.301 4.480 0.000 0.000 0.260 295 M C 1.985 178.265 176.300 -0.034 0.000 1.067 295 M CA 2.298 57.580 55.300 -0.031 0.000 1.095 295 M CB -0.317 32.268 32.600 -0.025 0.000 1.365 295 M HN 0.277 nan 8.290 nan 0.000 0.406 296 A N -1.715 121.071 122.820 -0.057 0.000 2.259 296 A HA 0.246 4.566 4.320 0.000 0.000 0.213 296 A C 0.499 178.033 177.584 -0.084 0.000 1.209 296 A CA 0.032 52.030 52.037 -0.066 0.000 0.910 296 A CB 0.183 19.140 19.000 -0.073 0.000 0.946 296 A HN 0.470 nan 8.150 nan 0.000 0.497 297 N N 0.199 118.827 118.700 -0.120 0.000 2.696 297 N HA 0.206 4.946 4.740 0.000 0.000 0.308 297 N C -2.557 172.974 175.510 0.035 0.000 1.915 297 N CA -0.968 52.016 53.050 -0.111 0.000 0.906 297 N CB 0.984 39.266 38.487 -0.340 0.000 1.284 297 N HN 0.130 nan 8.380 nan 0.000 0.488 298 P HA -0.072 nan 4.420 nan 0.000 0.217 298 P C 0.924 178.320 177.300 0.161 0.000 1.151 298 P CA 1.238 64.412 63.100 0.123 0.000 0.828 298 P CB 0.463 32.207 31.700 0.072 0.000 0.788 299 E N -0.239 120.019 120.200 0.097 0.000 2.204 299 E HA -0.111 4.239 4.350 0.000 0.000 0.195 299 E C 1.910 178.568 176.600 0.096 0.000 0.990 299 E CA 0.826 57.273 56.400 0.079 0.000 0.821 299 E CB -1.603 28.124 29.700 0.045 0.000 0.750 299 E HN 0.065 nan 8.360 nan 0.000 0.477 300 V N 0.676 120.670 119.914 0.134 0.000 2.244 300 V HA -0.220 3.900 4.120 0.000 0.000 0.244 300 V C 2.003 178.222 176.094 0.208 0.000 1.042 300 V CA 1.876 64.278 62.300 0.170 0.000 1.006 300 V CB -0.590 31.372 31.823 0.230 0.000 0.641 300 V HN 0.253 nan 8.190 nan 0.000 0.446 301 F N 0.490 120.522 119.950 0.138 0.000 2.126 301 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 301 F C 2.218 178.029 175.800 0.019 0.000 1.096 301 F CA 1.841 59.877 58.000 0.059 0.000 1.255 301 F CB -0.168 38.873 39.000 0.068 0.000 0.997 301 F HN -0.064 nan 8.300 nan 0.000 0.479 302 V N 0.280 120.244 119.914 0.083 0.000 2.220 302 V HA -0.380 3.740 4.120 0.000 0.000 0.246 302 V C 2.683 178.725 176.094 -0.087 0.000 1.049 302 V CA 2.326 64.613 62.300 -0.022 0.000 1.003 302 V CB -1.308 30.544 31.823 0.049 0.000 0.634 302 V HN 0.599 nan 8.190 nan 0.000 0.444 303 S N -0.362 115.318 115.700 -0.034 0.000 2.399 303 S HA -0.274 4.196 4.470 0.000 0.000 0.231 303 S C 2.036 176.590 174.600 -0.076 0.000 1.022 303 S CA 1.980 60.156 58.200 -0.039 0.000 0.983 303 S CB -0.535 62.660 63.200 -0.007 0.000 0.803 303 S HN 0.484 nan 8.310 nan 0.000 0.480 304 M N 0.964 120.501 119.600 -0.105 0.000 2.117 304 M HA 0.048 4.528 4.480 0.000 0.000 0.262 304 M C 2.048 178.217 176.300 -0.218 0.000 1.065 304 M CA 1.464 56.677 55.300 -0.144 0.000 1.114 304 M CB -0.700 31.813 32.600 -0.145 0.000 1.361 304 M HN 0.438 nan 8.290 nan 0.000 0.408 305 L N 0.152 121.177 121.223 -0.330 0.000 2.201 305 L HA -0.174 4.166 4.340 0.000 0.000 0.212 305 L C 2.119 178.886 176.870 -0.172 0.000 1.105 305 L CA 0.671 55.324 54.840 -0.312 0.000 0.775 305 L CB -0.235 41.576 42.059 -0.413 0.000 0.913 305 L HN 0.354 nan 8.230 nan 0.000 0.440 306 L N -1.519 119.627 121.223 -0.129 0.000 2.477 306 L HA 0.035 4.375 4.340 0.000 0.000 0.220 306 L C 0.694 177.524 176.870 -0.066 0.000 1.106 306 L CA -0.167 54.624 54.840 -0.081 0.000 0.851 306 L CB -0.046 41.977 42.059 -0.059 0.000 0.994 306 L HN 0.038 nan 8.230 nan 0.000 0.462 307 E N 0.406 120.562 120.200 -0.073 0.000 2.373 307 E HA 0.254 4.604 4.350 0.000 0.000 0.267 307 E C 0.927 177.492 176.600 -0.058 0.000 1.032 307 E CA 0.677 57.043 56.400 -0.057 0.000 0.889 307 E CB 0.788 30.456 29.700 -0.054 0.000 0.984 307 E HN 0.200 nan 8.360 nan 0.000 0.425 308 A N 1.326 124.120 122.820 -0.043 0.000 2.869 308 A HA -0.227 4.093 4.320 0.000 0.000 0.272 308 A C 0.728 178.287 177.584 -0.041 0.000 1.332 308 A CA 1.197 53.211 52.037 -0.038 0.000 0.939 308 A CB -1.784 17.192 19.000 -0.038 0.000 1.018 308 A HN 0.295 nan 8.150 nan 0.000 0.696 309 V N 0.000 119.887 119.914 -0.045 0.000 2.409 309 V HA 0.000 4.120 4.120 0.000 0.000 0.244 309 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 309 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 309 V HN 0.000 nan 8.190 nan 0.000 0.556