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 1y0j_1_A DATA FIRST_RESID 200 DATA SEQUENCE EARECVNCGA TATPLWRRDR TGHYLCNACG LYHKMNGQN 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 200 E HA 0.000 4.352 4.350 0.003 0.000 0.291 200 E C 0.000 176.587 176.600 -0.021 0.000 1.382 200 E CA 0.000 56.415 56.400 0.024 0.000 0.976 200 E CB 0.000 29.734 29.700 0.057 0.000 0.812 201 A N 0.450 123.277 122.820 0.011 0.000 1.832 201 A HA 0.012 4.253 4.320 -0.131 0.000 0.214 201 A C 0.432 177.758 177.584 -0.430 0.000 1.204 201 A CA 1.815 53.765 52.037 -0.146 0.000 0.606 201 A CB 0.521 19.525 19.000 0.007 0.000 0.849 201 A HN -0.129 8.100 8.150 0.131 0.000 0.445 202 R N -4.835 115.319 120.500 -0.577 0.000 2.766 202 R HA 0.163 4.197 4.340 -0.510 0.000 0.270 202 R C -2.405 173.717 176.300 -0.297 0.000 1.035 202 R CA -0.826 54.843 56.100 -0.719 0.000 0.911 202 R CB 3.063 32.551 30.300 -1.355 0.000 1.243 202 R HN -0.385 7.715 8.270 -0.284 0.000 0.460 203 E N 0.655 120.752 120.200 -0.172 0.000 2.109 203 E HA 0.205 4.625 4.350 0.116 0.000 0.278 203 E C -1.101 175.611 176.600 0.187 0.000 0.954 203 E CA -1.043 55.386 56.400 0.049 0.000 0.779 203 E CB -0.343 29.360 29.700 0.005 0.000 1.093 203 E HN 0.144 8.343 8.360 -0.269 0.000 0.401 204 C N 4.959 124.454 119.300 0.324 0.000 2.652 204 C HA 0.057 4.775 4.460 0.430 0.000 0.412 204 C C 1.659 176.747 174.990 0.165 0.000 1.294 204 C CA -0.719 58.487 59.018 0.314 0.000 2.127 204 C CB 0.819 28.699 27.740 0.233 0.000 2.691 204 C HN 0.505 8.934 8.230 0.332 0.000 0.615 205 V N 2.851 122.848 119.914 0.138 0.000 3.608 205 V HA 0.132 4.292 4.120 0.067 0.000 0.269 205 V C 0.038 176.158 176.094 0.042 0.000 1.245 205 V CA 1.622 63.966 62.300 0.073 0.000 1.138 205 V CB 0.226 32.073 31.823 0.040 0.000 0.841 205 V HN 0.507 8.800 8.190 0.171 0.000 0.451 206 N N -0.231 118.495 118.700 0.044 0.000 2.503 206 N HA 0.030 4.767 4.740 -0.005 0.000 0.210 206 N C 0.431 175.938 175.510 -0.005 0.000 1.077 206 N CA 1.645 54.698 53.050 0.005 0.000 0.855 206 N CB 2.890 41.372 38.487 -0.009 0.000 1.323 206 N HN -0.113 8.254 8.380 0.070 0.055 0.452 207 C N -4.711 114.596 119.300 0.011 0.000 2.854 207 C HA 0.420 4.876 4.460 -0.007 0.000 0.524 207 C C 0.642 175.647 174.990 0.025 0.000 1.332 207 C CA 0.044 59.063 59.018 0.002 0.000 2.553 207 C CB 2.972 30.700 27.740 -0.019 0.000 3.360 207 C HN -0.113 8.136 8.230 0.031 0.000 0.541 208 G N 1.087 109.921 108.800 0.057 0.000 2.157 208 G HA2 -0.335 3.783 3.960 0.133 0.000 0.239 208 G HA3 -0.335 3.665 3.960 0.066 0.000 0.239 208 G C -0.923 174.032 174.900 0.091 0.000 0.982 208 G CA -0.241 44.913 45.100 0.089 0.000 0.650 208 G HN 0.128 8.457 8.290 0.065 0.000 0.527 209 A N 0.215 123.061 122.820 0.044 0.000 2.395 209 A HA 0.071 4.408 4.320 0.029 0.000 0.286 209 A C -0.303 177.298 177.584 0.028 0.000 1.193 209 A CA 0.307 52.351 52.037 0.011 0.000 0.852 209 A CB -0.337 18.633 19.000 -0.051 0.000 1.118 209 A HN -0.634 7.478 8.150 0.019 0.049 0.524 210 T N 3.114 117.746 114.554 0.129 0.000 3.107 210 T HA -0.132 4.554 4.350 0.560 0.000 0.249 210 T C 0.380 175.176 174.700 0.159 0.000 1.096 210 T CA 0.752 63.028 62.100 0.293 0.000 1.012 210 T CB 0.251 69.292 68.868 0.288 0.000 0.977 210 T HN 0.263 8.566 8.240 0.105 0.000 0.527 211 A N 1.139 123.979 122.820 0.033 0.000 2.929 211 A HA 0.210 4.557 4.320 0.044 0.000 0.279 211 A C -0.667 176.873 177.584 -0.075 0.000 1.418 211 A CA -0.332 51.707 52.037 0.003 0.000 1.035 211 A CB -1.354 17.647 19.000 0.003 0.000 1.047 211 A HN -0.216 7.882 8.150 0.015 0.061 0.609 212 T N 1.369 115.813 114.554 -0.183 0.000 2.882 212 T HA 0.259 4.485 4.350 -0.206 0.000 0.287 212 T C -0.327 174.257 174.700 -0.194 0.000 0.992 212 T CA -3.390 58.535 62.100 -0.291 0.000 1.076 212 T CB 1.412 69.905 68.868 -0.624 0.000 0.961 212 T HN -0.798 7.229 8.240 -0.184 0.102 0.490 213 P HA -0.073 4.333 4.420 -0.023 0.000 0.218 213 P C -1.251 176.029 177.300 -0.032 0.000 1.148 213 P CA 1.138 64.205 63.100 -0.055 0.000 0.822 213 P CB 0.248 31.920 31.700 -0.045 0.000 0.784 214 L N -4.538 116.627 121.223 -0.096 0.000 2.622 214 L HA 0.209 4.614 4.340 0.108 0.000 0.258 214 L C -2.593 174.212 176.870 -0.108 0.000 0.996 214 L CA -0.400 54.436 54.840 -0.006 0.000 0.858 214 L CB 2.855 44.933 42.059 0.031 0.000 1.449 214 L HN -0.850 7.239 8.230 -0.186 0.030 0.411 215 W N 1.116 122.448 121.300 0.052 0.000 2.606 215 W HA 0.416 5.211 4.660 0.068 -0.094 0.332 215 W C -0.805 175.747 176.519 0.054 0.000 1.052 215 W CA -0.563 56.825 57.345 0.071 0.000 1.223 215 W CB 2.172 31.703 29.460 0.117 0.000 1.383 215 W HN 0.146 8.548 8.180 0.371 0.000 0.524 216 R N 2.197 122.852 120.500 0.258 0.000 2.480 216 R HA 0.416 4.826 4.340 0.117 0.000 0.306 216 R C -1.267 175.094 176.300 0.101 0.000 0.958 216 R CA -2.104 54.078 56.100 0.136 0.000 0.861 216 R CB 2.970 33.315 30.300 0.075 0.000 1.171 216 R HN 0.979 9.298 8.270 0.271 0.114 0.445 217 R N 5.904 126.403 120.500 -0.001 0.000 2.297 217 R HA 0.484 4.941 4.340 -0.145 -0.203 0.308 217 R C -0.222 176.025 176.300 -0.088 0.000 1.029 217 R CA -0.722 55.300 56.100 -0.130 0.000 0.929 217 R CB 1.107 31.237 30.300 -0.284 0.000 1.046 217 R HN 0.433 8.705 8.270 0.004 0.000 0.461 218 D N 2.743 123.085 120.400 -0.096 0.000 2.358 218 D HA -0.011 4.596 4.640 -0.055 0.000 0.244 218 D C 0.973 177.233 176.300 -0.066 0.000 1.163 218 D CA -0.390 53.555 54.000 -0.091 0.000 0.945 218 D CB 2.477 43.144 40.800 -0.222 0.000 1.152 218 D HN 0.121 8.432 8.370 -0.098 0.000 0.451 219 R N 1.721 122.212 120.500 -0.015 0.000 2.152 219 R HA -0.186 4.137 4.340 -0.028 0.000 0.232 219 R C 0.722 177.006 176.300 -0.027 0.000 1.117 219 R CA 2.097 58.192 56.100 -0.009 0.000 0.981 219 R CB -0.497 29.821 30.300 0.030 0.000 0.870 219 R HN 0.535 8.817 8.270 0.020 0.000 0.451 220 T N -3.051 111.497 114.554 -0.010 0.000 3.035 220 T HA -0.082 4.247 4.350 -0.034 0.000 0.268 220 T C 0.437 174.997 174.700 -0.233 0.000 1.109 220 T CA 0.915 62.984 62.100 -0.052 0.000 1.119 220 T CB 0.447 69.375 68.868 0.099 0.000 0.900 220 T HN -0.219 8.529 8.240 0.026 -0.492 0.503 221 G N 0.099 108.756 108.800 -0.237 0.000 2.168 221 G HA2 -0.271 3.529 3.960 -0.268 0.000 0.197 221 G HA3 -0.271 3.516 3.960 -0.289 0.000 0.197 221 G C -0.586 174.075 174.900 -0.398 0.000 0.997 221 G CA -0.091 44.823 45.100 -0.309 0.000 0.658 221 G HN -0.178 7.912 8.290 -0.151 0.109 0.513 222 H N 0.883 119.857 119.070 -0.160 0.000 2.546 222 H HA 0.185 4.761 4.556 0.034 0.000 0.365 222 H C -0.750 174.476 175.328 -0.170 0.000 1.220 222 H CA -0.093 55.907 56.048 -0.079 0.000 1.386 222 H CB 1.538 31.280 29.762 -0.032 0.000 1.510 222 H HN -0.037 8.512 8.280 -0.164 -0.367 0.591 223 Y N -0.673 119.726 120.300 0.165 0.000 2.353 223 Y HA 0.030 4.680 4.550 0.166 0.000 0.340 223 Y C -1.348 174.741 175.900 0.314 0.000 0.972 223 Y CA 0.219 58.421 58.100 0.171 0.000 1.157 223 Y CB -0.285 38.181 38.460 0.010 0.000 1.157 223 Y HN 0.390 8.979 8.280 0.514 0.000 0.495 224 L N 0.283 121.772 121.223 0.443 0.000 2.301 224 L HA 0.459 5.021 4.340 0.369 0.000 0.264 224 L C -0.481 176.553 176.870 0.273 0.000 1.016 224 L CA -2.186 52.858 54.840 0.340 0.000 0.821 224 L CB 4.378 46.529 42.059 0.154 0.000 1.346 224 L HN 0.390 8.829 8.230 0.348 0.000 0.429 225 C N -1.401 117.856 119.300 -0.072 0.000 2.425 225 C HA 0.295 4.280 4.460 -0.791 0.000 0.330 225 C C 0.599 175.467 174.990 -0.202 0.000 2.590 225 C CA -2.015 56.736 59.018 -0.445 0.000 1.822 225 C CB 1.358 28.758 27.740 -0.567 0.000 1.989 225 C HN 0.754 8.974 8.230 -0.017 0.000 0.437 226 N N -0.245 118.316 118.700 -0.233 0.000 2.463 226 N HA -0.132 4.566 4.740 -0.071 0.000 0.181 226 N C 0.317 175.790 175.510 -0.062 0.000 1.078 226 N CA 1.725 54.706 53.050 -0.115 0.000 0.902 226 N CB -0.036 38.379 38.487 -0.120 0.000 0.970 226 N HN -0.006 8.169 8.380 -0.341 0.000 0.451 227 A N -0.550 122.226 122.820 -0.073 0.000 1.919 227 A HA 0.102 4.417 4.320 -0.009 0.000 0.211 227 A C 1.157 178.761 177.584 0.033 0.000 1.310 227 A CA 2.171 54.193 52.037 -0.025 0.000 0.651 227 A CB 0.508 19.478 19.000 -0.050 0.000 0.996 227 A HN -0.564 7.458 8.150 -0.127 0.052 0.479 228 C N -2.843 116.471 119.300 0.023 0.000 2.422 228 C HA -0.267 4.260 4.460 0.112 0.000 0.279 228 C C 2.461 177.563 174.990 0.188 0.000 1.305 228 C CA 2.976 62.054 59.018 0.100 0.000 1.757 228 C CB -1.531 26.244 27.740 0.059 0.000 1.962 228 C HN -0.222 7.990 8.230 -0.030 0.000 0.499 229 G N -0.117 108.747 108.800 0.107 0.000 2.408 229 G HA2 -0.285 3.751 3.960 0.125 0.000 0.217 229 G HA3 -0.285 3.865 3.960 0.074 -0.145 0.217 229 G C 0.904 175.875 174.900 0.119 0.000 1.150 229 G CA 2.139 47.304 45.100 0.110 0.000 0.776 229 G HN -0.037 8.263 8.290 0.045 0.017 0.542 230 L N 1.114 122.394 121.223 0.096 0.000 2.093 230 L HA -0.237 4.136 4.340 0.055 0.000 0.208 230 L C 0.703 177.635 176.870 0.103 0.000 1.085 230 L CA 1.918 56.805 54.840 0.078 0.000 0.755 230 L CB -0.205 41.886 42.059 0.054 0.000 0.904 230 L HN -0.655 7.530 8.230 0.076 0.090 0.435 231 Y N -0.193 120.132 120.300 0.041 0.000 2.128 231 Y HA -0.559 4.000 4.550 0.015 0.000 0.284 231 Y C 1.398 177.329 175.900 0.051 0.000 1.154 231 Y CA 3.935 62.057 58.100 0.036 0.000 1.149 231 Y CB -0.465 38.015 38.460 0.035 0.000 0.976 231 Y HN -0.379 7.965 8.280 0.267 0.096 0.505 232 H N -0.949 117.969 119.070 -0.255 0.000 2.489 232 H HA -0.208 3.966 4.556 -0.636 0.000 0.293 232 H C 1.685 176.877 175.328 -0.227 0.000 1.066 232 H CA 3.976 59.825 56.048 -0.332 0.000 1.305 232 H CB 0.215 29.932 29.762 -0.076 0.000 1.386 232 H HN -0.557 7.871 8.280 0.246 0.000 0.551 233 K N -1.580 118.793 120.400 -0.044 0.000 2.078 233 K HA -0.122 4.182 4.320 -0.025 0.000 0.203 233 K C 1.953 178.498 176.600 -0.091 0.000 1.043 233 K CA 2.354 58.617 56.287 -0.040 0.000 0.960 233 K CB 0.426 32.931 32.500 0.009 0.000 0.761 233 K HN -0.815 7.283 8.250 0.007 0.156 0.448 234 M N -1.067 118.483 119.600 -0.084 0.000 2.132 234 M HA -0.353 4.096 4.480 -0.051 0.000 0.263 234 M C 2.140 178.367 176.300 -0.122 0.000 1.065 234 M CA 3.026 58.283 55.300 -0.071 0.000 1.122 234 M CB 0.218 32.805 32.600 -0.022 0.000 1.365 234 M HN 0.172 8.427 8.290 -0.058 0.000 0.411 235 N N -2.607 115.952 118.700 -0.235 0.000 2.166 235 N HA -0.262 4.391 4.740 -0.146 0.000 0.186 235 N C 1.573 176.937 175.510 -0.244 0.000 1.019 235 N CA 2.217 55.102 53.050 -0.274 0.000 0.856 235 N CB 0.542 38.680 38.487 -0.581 0.000 0.993 235 N HN -0.000 8.087 8.380 -0.309 0.108 0.426 236 G N -1.138 107.495 108.800 -0.278 0.000 2.640 236 G HA2 -0.364 3.491 3.960 -0.175 0.000 0.226 236 G HA3 -0.364 3.506 3.960 -0.151 0.000 0.226 236 G C -0.104 174.635 174.900 -0.268 0.000 1.222 236 G CA 0.566 45.539 45.100 -0.212 0.000 0.729 236 G HN -0.389 7.693 8.290 -0.321 0.016 0.516 237 Q N 0.940 120.572 119.800 -0.280 0.000 2.247 237 Q HA 0.037 4.261 4.340 -0.194 0.000 0.184 237 Q C -1.613 174.137 176.000 -0.417 0.000 1.067 237 Q CA -0.258 55.394 55.803 -0.251 0.000 1.115 237 Q CB 0.958 29.610 28.738 -0.142 0.000 1.147 237 Q HN -0.214 7.798 8.270 -0.258 0.103 0.599 238 N N 0.000 118.557 118.700 -0.239 0.000 1.763 238 N HA 0.000 4.477 4.740 -0.439 0.000 0.220 238 N CA 0.000 52.953 53.050 -0.162 0.000 0.885 238 N CB 0.000 38.506 38.487 0.031 0.000 1.341 238 N HN 0.000 8.301 8.380 -0.131 0.000 0.667