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 2rkl_1_F DATA FIRST_RESID 279 DATA SEQUENCE STKDELTKIM DRASKIEQIQ KLAKYAISAL NYEDLPTAKD ELTKALDLLN DATA SEQUENCE 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 279 S HA 0.000 nan 4.470 nan 0.000 0.327 279 S C 0.000 174.599 174.600 -0.001 0.000 1.055 279 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 279 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 280 T N 2.891 117.444 114.554 -0.001 0.000 2.720 280 T HA -0.017 4.333 4.350 -0.000 0.000 0.268 280 T C 1.616 176.315 174.700 -0.001 0.000 1.037 280 T CA 1.979 64.078 62.100 -0.001 0.000 1.144 280 T CB -0.412 68.455 68.868 -0.001 0.000 0.864 280 T HN 0.391 nan 8.240 nan 0.000 0.444 281 K N 0.671 121.070 120.400 -0.001 0.000 2.020 281 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 281 K C 2.126 178.725 176.600 -0.002 0.000 1.050 281 K CA 1.811 58.097 56.287 -0.001 0.000 0.929 281 K CB -0.180 32.319 32.500 -0.001 0.000 0.714 281 K HN 0.219 nan 8.250 nan 0.000 0.443 282 D N 0.410 120.809 120.400 -0.002 0.000 2.144 282 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 282 D C 1.745 178.044 176.300 -0.002 0.000 0.978 282 D CA 1.088 55.087 54.000 -0.002 0.000 0.833 282 D CB -0.025 40.774 40.800 -0.002 0.000 0.961 282 D HN 0.312 nan 8.370 nan 0.000 0.470 283 E N 0.180 120.379 120.200 -0.002 0.000 2.107 283 E HA -0.066 4.284 4.350 -0.000 0.000 0.191 283 E C 2.361 178.960 176.600 -0.002 0.000 0.982 283 E CA 0.300 56.699 56.400 -0.002 0.000 0.809 283 E CB -0.049 29.650 29.700 -0.001 0.000 0.756 283 E HN 0.273 nan 8.360 nan 0.000 0.459 284 L N 0.937 122.159 121.223 -0.002 0.000 2.042 284 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 284 L C 2.588 179.457 176.870 -0.002 0.000 1.076 284 L CA 1.343 56.182 54.840 -0.002 0.000 0.749 284 L CB -0.663 41.395 42.059 -0.001 0.000 0.893 284 L HN 0.165 nan 8.230 nan 0.000 0.432 285 T N -0.537 114.015 114.554 -0.002 0.000 2.759 285 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 285 T C 1.880 176.578 174.700 -0.003 0.000 1.042 285 T CA 1.266 63.364 62.100 -0.003 0.000 1.140 285 T CB -0.095 68.771 68.868 -0.003 0.000 0.864 285 T HN 0.305 nan 8.240 nan 0.000 0.455 286 K N 0.550 120.948 120.400 -0.003 0.000 2.057 286 K HA 0.042 4.362 4.320 -0.000 0.000 0.207 286 K C 2.206 178.804 176.600 -0.003 0.000 1.049 286 K CA 1.090 57.376 56.287 -0.003 0.000 0.931 286 K CB -0.289 32.209 32.500 -0.003 0.000 0.714 286 K HN 0.346 nan 8.250 nan 0.000 0.440 287 I N 0.679 121.248 120.570 -0.003 0.000 2.179 287 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 287 I C 2.554 178.669 176.117 -0.003 0.000 1.088 287 I CA 0.932 62.230 61.300 -0.003 0.000 1.357 287 I CB -0.205 37.794 38.000 -0.002 0.000 1.051 287 I HN 0.194 nan 8.210 nan 0.000 0.409 288 M N 1.258 120.856 119.600 -0.003 0.000 2.117 288 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 288 M C 1.803 178.100 176.300 -0.005 0.000 1.065 288 M CA 1.862 57.160 55.300 -0.004 0.000 1.114 288 M CB -0.682 31.916 32.600 -0.003 0.000 1.361 288 M HN 0.104 nan 8.290 nan 0.000 0.408 289 D N -0.305 120.092 120.400 -0.005 0.000 2.190 289 D HA -0.228 4.412 4.640 -0.000 0.000 0.200 289 D C 2.175 178.470 176.300 -0.007 0.000 0.992 289 D CA 1.346 55.342 54.000 -0.007 0.000 0.854 289 D CB -0.195 40.602 40.800 -0.006 0.000 0.936 289 D HN 0.527 nan 8.370 nan 0.000 0.462 290 R N -0.431 120.065 120.500 -0.006 0.000 2.080 290 R HA 0.095 4.435 4.340 -0.000 0.000 0.222 290 R C 2.210 178.507 176.300 -0.006 0.000 1.107 290 R CA 1.035 57.132 56.100 -0.006 0.000 0.980 290 R CB -0.185 30.112 30.300 -0.005 0.000 0.879 290 R HN 0.096 nan 8.270 nan 0.000 0.439 291 A N 0.314 123.131 122.820 -0.005 0.000 1.902 291 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 291 A C 2.146 179.726 177.584 -0.007 0.000 1.181 291 A CA 1.946 53.980 52.037 -0.005 0.000 0.623 291 A CB -0.570 18.428 19.000 -0.003 0.000 0.818 291 A HN 0.408 nan 8.150 nan 0.000 0.443 292 S N -0.218 115.477 115.700 -0.009 0.000 2.368 292 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 292 S C 1.933 176.523 174.600 -0.016 0.000 1.030 292 S CA 1.627 59.820 58.200 -0.012 0.000 0.999 292 S CB -0.233 62.960 63.200 -0.012 0.000 0.844 292 S HN 0.635 nan 8.310 nan 0.000 0.459 293 K N 0.798 121.190 120.400 -0.015 0.000 2.057 293 K HA 0.006 4.326 4.320 -0.000 0.000 0.207 293 K C 1.985 178.574 176.600 -0.017 0.000 1.049 293 K CA 1.180 57.457 56.287 -0.017 0.000 0.931 293 K CB -0.339 32.152 32.500 -0.014 0.000 0.714 293 K HN 0.327 nan 8.250 nan 0.000 0.440 294 I N 1.399 121.962 120.570 -0.012 0.000 2.226 294 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 294 I C 2.192 178.303 176.117 -0.011 0.000 1.100 294 I CA 1.347 62.641 61.300 -0.010 0.000 1.374 294 I CB -0.216 37.781 38.000 -0.005 0.000 1.057 294 I HN 0.223 nan 8.210 nan 0.000 0.413 295 E N 0.166 120.359 120.200 -0.012 0.000 2.110 295 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 295 E C 2.087 178.671 176.600 -0.025 0.000 0.988 295 E CA 1.232 57.625 56.400 -0.012 0.000 0.804 295 E CB -0.110 29.584 29.700 -0.010 0.000 0.745 295 E HN 0.376 nan 8.360 nan 0.000 0.458 296 Q N 1.114 120.892 119.800 -0.036 0.000 2.079 296 Q HA -0.124 4.216 4.340 -0.000 0.000 0.200 296 Q C 1.919 177.883 176.000 -0.059 0.000 0.974 296 Q CA 1.259 57.026 55.803 -0.060 0.000 0.840 296 Q CB -0.188 28.516 28.738 -0.057 0.000 0.898 296 Q HN 0.297 nan 8.270 nan 0.000 0.430 297 I N 0.193 120.741 120.570 -0.036 0.000 2.163 297 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 297 I C 2.433 178.540 176.117 -0.017 0.000 1.085 297 I CA 1.552 62.836 61.300 -0.026 0.000 1.347 297 I CB -0.345 37.646 38.000 -0.015 0.000 1.044 297 I HN 0.312 nan 8.210 nan 0.000 0.408 298 Q N 0.485 120.279 119.800 -0.010 0.000 2.084 298 Q HA -0.267 4.073 4.340 -0.000 0.000 0.202 298 Q C 2.273 178.282 176.000 0.014 0.000 0.978 298 Q CA 1.572 57.379 55.803 0.006 0.000 0.844 298 Q CB -0.201 28.543 28.738 0.010 0.000 0.898 298 Q HN 0.409 nan 8.270 nan 0.000 0.426 299 K N 0.889 121.280 120.400 -0.015 0.000 2.057 299 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 299 K C 2.007 178.564 176.600 -0.071 0.000 1.049 299 K CA 0.876 57.143 56.287 -0.033 0.000 0.931 299 K CB -0.041 32.382 32.500 -0.128 0.000 0.714 299 K HN 0.138 nan 8.250 nan 0.000 0.440 300 L N 0.426 121.585 121.223 -0.107 0.000 2.083 300 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 300 L C 2.574 179.470 176.870 0.043 0.000 1.083 300 L CA 1.301 56.096 54.840 -0.073 0.000 0.752 300 L CB -0.478 41.541 42.059 -0.067 0.000 0.899 300 L HN 0.283 nan 8.230 nan 0.000 0.433 301 A N -0.016 122.830 122.820 0.042 0.000 1.902 301 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 301 A C 2.317 179.960 177.584 0.098 0.000 1.181 301 A CA 1.612 53.684 52.037 0.059 0.000 0.623 301 A CB -0.324 18.699 19.000 0.038 0.000 0.818 301 A HN 0.318 nan 8.150 nan 0.000 0.443 302 K N -1.489 118.990 120.400 0.132 0.000 2.057 302 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 302 K C 1.869 178.600 176.600 0.217 0.000 1.049 302 K CA 1.735 58.120 56.287 0.164 0.000 0.931 302 K CB -0.387 32.227 32.500 0.191 0.000 0.714 302 K HN 0.555 nan 8.250 nan 0.000 0.440 303 Y N 0.752 121.064 120.300 0.020 0.000 2.242 303 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 303 Y C 2.450 178.368 175.900 0.030 0.000 1.137 303 Y CA 0.797 58.911 58.100 0.023 0.000 1.181 303 Y CB -0.750 37.718 38.460 0.013 0.000 0.989 303 Y HN 0.076 nan 8.280 nan 0.000 0.527 304 A N 0.045 122.975 122.820 0.183 0.000 1.902 304 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 304 A C 2.299 179.933 177.584 0.083 0.000 1.181 304 A CA 1.680 53.783 52.037 0.109 0.000 0.623 304 A CB -1.067 17.980 19.000 0.080 0.000 0.818 304 A HN 0.440 nan 8.150 nan 0.000 0.443 305 I N -0.740 119.875 120.570 0.075 0.000 2.163 305 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 305 I C 2.857 179.004 176.117 0.050 0.000 1.085 305 I CA 1.613 62.944 61.300 0.051 0.000 1.347 305 I CB -0.283 37.743 38.000 0.043 0.000 1.044 305 I HN 0.407 nan 8.210 nan 0.000 0.408 306 S N 0.426 116.157 115.700 0.052 0.000 2.356 306 S HA -0.192 4.278 4.470 -0.000 0.000 0.223 306 S C 2.236 176.934 174.600 0.165 0.000 1.032 306 S CA 1.431 59.672 58.200 0.069 0.000 1.005 306 S CB -0.274 62.922 63.200 -0.007 0.000 0.867 306 S HN 0.472 nan 8.310 nan 0.000 0.449 307 A N 1.229 124.125 122.820 0.126 0.000 1.940 307 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 307 A C 2.164 179.849 177.584 0.167 0.000 1.176 307 A CA 1.476 53.603 52.037 0.150 0.000 0.631 307 A CB -0.763 18.290 19.000 0.089 0.000 0.814 307 A HN 0.591 nan 8.150 nan 0.000 0.446 308 L N -0.270 121.013 121.223 0.101 0.000 2.291 308 L HA -0.131 4.209 4.340 -0.000 0.000 0.214 308 L C 1.843 178.730 176.870 0.028 0.000 1.120 308 L CA 0.571 55.448 54.840 0.062 0.000 0.799 308 L CB -0.527 41.554 42.059 0.038 0.000 0.925 308 L HN 0.342 nan 8.230 nan 0.000 0.446 309 N N -0.391 118.310 118.700 0.002 0.000 2.364 309 N HA -0.177 4.563 4.740 -0.000 0.000 0.183 309 N C 0.986 176.306 175.510 -0.315 0.000 1.022 309 N CA 1.281 54.231 53.050 -0.165 0.000 0.883 309 N CB -0.092 38.240 38.487 -0.258 0.000 0.965 309 N HN 0.422 nan 8.380 nan 0.000 0.438 310 Y N 0.322 120.616 120.300 -0.011 0.000 2.555 310 Y HA 0.197 4.747 4.550 0.000 0.000 0.259 310 Y C 0.154 176.051 175.900 -0.005 0.000 1.179 310 Y CA -0.384 57.711 58.100 -0.009 0.000 1.230 310 Y CB -0.021 38.432 38.460 -0.012 0.000 1.146 310 Y HN -0.056 nan 8.280 nan 0.000 0.526 311 E N 0.349 120.602 120.200 0.088 0.000 2.539 311 E HA -0.282 4.068 4.350 -0.000 0.000 0.253 311 E C -0.536 176.109 176.600 0.074 0.000 1.145 311 E CA 0.735 57.171 56.400 0.061 0.000 0.738 311 E CB -0.860 28.863 29.700 0.039 0.000 1.308 311 E HN 0.329 nan 8.360 nan 0.000 0.409 312 D N 0.618 121.078 120.400 0.100 0.000 2.558 312 D HA 0.112 4.752 4.640 -0.000 0.000 0.221 312 D C 1.079 177.411 176.300 0.053 0.000 1.143 312 D CA -0.019 54.025 54.000 0.074 0.000 1.010 312 D CB -0.002 40.843 40.800 0.074 0.000 1.068 312 D HN 0.259 nan 8.370 nan 0.000 0.511 313 L N 2.590 123.838 121.223 0.041 0.000 2.056 313 L HA -0.035 4.305 4.340 -0.000 0.000 0.207 313 L C -0.471 176.416 176.870 0.029 0.000 1.078 313 L CA 0.872 55.731 54.840 0.033 0.000 0.749 313 L CB -1.505 40.569 42.059 0.026 0.000 0.901 313 L HN 0.276 nan 8.230 nan 0.000 0.433 314 P HA -0.128 nan 4.420 nan 0.000 0.215 314 P C 1.674 178.988 177.300 0.024 0.000 1.153 314 P CA 1.409 64.522 63.100 0.021 0.000 0.853 314 P CB -0.052 31.657 31.700 0.016 0.000 0.788 315 T N -0.572 113.999 114.554 0.028 0.000 2.708 315 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 315 T C 1.887 176.614 174.700 0.045 0.000 1.037 315 T CA 1.728 63.849 62.100 0.035 0.000 1.146 315 T CB -0.944 67.945 68.868 0.036 0.000 0.865 315 T HN 0.044 nan 8.240 nan 0.000 0.435 316 A N 1.350 124.198 122.820 0.047 0.000 1.930 316 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 316 A C 2.220 179.827 177.584 0.039 0.000 1.175 316 A CA 1.795 53.863 52.037 0.051 0.000 0.627 316 A CB -0.496 18.534 19.000 0.050 0.000 0.815 316 A HN 0.461 nan 8.150 nan 0.000 0.443 317 K N -0.249 120.170 120.400 0.030 0.000 2.026 317 K HA -0.248 4.072 4.320 -0.000 0.000 0.208 317 K C 1.811 178.423 176.600 0.020 0.000 1.048 317 K CA 1.946 58.247 56.287 0.022 0.000 0.929 317 K CB -0.276 32.235 32.500 0.018 0.000 0.713 317 K HN 0.505 nan 8.250 nan 0.000 0.439 318 D N 0.256 120.669 120.400 0.020 0.000 2.117 318 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 318 D C 1.505 177.814 176.300 0.015 0.000 0.987 318 D CA 1.614 55.624 54.000 0.016 0.000 0.829 318 D CB 0.146 40.956 40.800 0.016 0.000 0.961 318 D HN 0.333 nan 8.370 nan 0.000 0.460 319 E N -0.370 119.846 120.200 0.026 0.000 2.077 319 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 319 E C 2.328 178.938 176.600 0.016 0.000 0.989 319 E CA 0.745 57.159 56.400 0.024 0.000 0.800 319 E CB -0.073 29.662 29.700 0.057 0.000 0.746 319 E HN 0.385 nan 8.360 nan 0.000 0.452 320 L N 0.552 121.788 121.223 0.022 0.000 2.093 320 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 320 L C 2.492 179.368 176.870 0.009 0.000 1.085 320 L CA 1.025 55.875 54.840 0.017 0.000 0.755 320 L CB -0.467 41.604 42.059 0.020 0.000 0.904 320 L HN 0.165 nan 8.230 nan 0.000 0.435 321 T N -0.528 114.030 114.554 0.008 0.000 2.708 321 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 321 T C 1.940 176.639 174.700 -0.001 0.000 1.037 321 T CA 1.447 63.549 62.100 0.004 0.000 1.146 321 T CB -0.085 68.786 68.868 0.005 0.000 0.865 321 T HN 0.219 nan 8.240 nan 0.000 0.435 322 K N 0.928 121.326 120.400 -0.004 0.000 2.057 322 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 322 K C 2.485 179.077 176.600 -0.014 0.000 1.049 322 K CA 1.180 57.460 56.287 -0.012 0.000 0.931 322 K CB -0.312 32.177 32.500 -0.019 0.000 0.714 322 K HN 0.275 nan 8.250 nan 0.000 0.440 323 A N 1.101 123.913 122.820 -0.012 0.000 1.877 323 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 323 A C 2.030 179.610 177.584 -0.008 0.000 1.186 323 A CA 1.434 53.463 52.037 -0.012 0.000 0.620 323 A CB -0.660 18.337 19.000 -0.005 0.000 0.822 323 A HN 0.374 nan 8.150 nan 0.000 0.443 324 L N -0.005 121.216 121.223 -0.003 0.000 2.093 324 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 324 L C 1.584 178.452 176.870 -0.004 0.000 1.085 324 L CA 2.333 57.172 54.840 -0.002 0.000 0.755 324 L CB -0.695 41.364 42.059 0.001 0.000 0.904 324 L HN 0.332 nan 8.230 nan 0.000 0.435 325 D N -0.541 119.856 120.400 -0.005 0.000 2.117 325 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 325 D C 2.358 178.653 176.300 -0.008 0.000 0.987 325 D CA 1.447 55.443 54.000 -0.006 0.000 0.829 325 D CB -0.196 40.600 40.800 -0.007 0.000 0.961 325 D HN 0.343 nan 8.370 nan 0.000 0.460 326 L N 0.188 121.404 121.223 -0.011 0.000 2.046 326 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 326 L C 2.415 179.278 176.870 -0.010 0.000 1.077 326 L CA 0.501 55.333 54.840 -0.013 0.000 0.747 326 L CB -0.312 41.736 42.059 -0.018 0.000 0.896 326 L HN 0.088 nan 8.230 nan 0.000 0.432 327 L N 0.189 121.407 121.223 -0.008 0.000 2.046 327 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 327 L C 2.167 179.034 176.870 -0.005 0.000 1.077 327 L CA 1.780 56.616 54.840 -0.006 0.000 0.747 327 L CB -0.829 41.228 42.059 -0.004 0.000 0.896 327 L HN 0.251 nan 8.230 nan 0.000 0.432 328 N N -0.617 118.081 118.700 -0.004 0.000 2.381 328 N HA -0.126 4.614 4.740 -0.000 0.000 0.182 328 N C 1.956 177.464 175.510 -0.004 0.000 1.025 328 N CA 1.229 54.277 53.050 -0.003 0.000 0.888 328 N CB -0.272 38.214 38.487 -0.003 0.000 0.965 328 N HN 0.622 nan 8.380 nan 0.000 0.438 329 S N -0.282 115.415 115.700 -0.005 0.000 2.489 329 S HA 0.088 4.558 4.470 -0.000 0.000 0.228 329 S C 1.122 175.719 174.600 -0.005 0.000 0.995 329 S CA -0.159 58.038 58.200 -0.005 0.000 0.934 329 S CB -0.087 63.109 63.200 -0.007 0.000 0.771 329 S HN 0.115 nan 8.310 nan 0.000 0.522 330 I N 0.000 120.567 120.570 -0.005 0.000 2.984 330 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 330 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 330 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 330 I HN 0.000 nan 8.210 nan 0.000 0.494