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 1lta_1_C DATA FIRST_RESID 196 DATA SEQUENCE GDTCNEETQN LSTIYLREYQ SKVKRQIFSD YQSEVDIYNR IRDEL 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 196 G HA2 0.000 nan 3.960 nan 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G C 0.000 174.900 174.900 0.000 0.000 0.946 196 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 197 D N 1.768 122.168 120.400 0.001 0.000 2.104 197 D HA -0.152 4.488 4.640 0.000 0.000 0.194 197 D C 2.423 178.724 176.300 0.002 0.000 0.994 197 D CA 2.418 56.419 54.000 0.001 0.000 0.830 197 D CB 0.149 40.950 40.800 0.002 0.000 0.959 197 D HN 0.347 nan 8.370 nan 0.000 0.452 198 T N -0.499 114.056 114.554 0.002 0.000 2.685 198 T HA -0.269 4.081 4.350 0.000 0.000 0.268 198 T C 2.209 176.911 174.700 0.002 0.000 1.034 198 T CA 1.422 63.524 62.100 0.003 0.000 1.149 198 T CB -1.062 67.807 68.868 0.003 0.000 0.860 198 T HN 0.383 nan 8.240 nan 0.000 0.449 199 C N 2.238 121.538 119.300 0.001 0.000 2.413 199 C HA -0.116 4.344 4.460 0.000 0.000 0.277 199 C C 2.649 177.638 174.990 -0.001 0.000 1.228 199 C CA 0.958 59.976 59.018 -0.000 0.000 1.731 199 C CB -1.388 26.351 27.740 -0.002 0.000 2.042 199 C HN 0.514 nan 8.230 nan 0.000 0.468 200 N N 0.715 119.414 118.700 -0.001 0.000 2.216 200 N HA -0.106 4.634 4.740 0.000 0.000 0.183 200 N C 1.732 177.242 175.510 0.001 0.000 1.017 200 N CA 1.753 54.802 53.050 -0.001 0.000 0.861 200 N CB -0.654 37.833 38.487 -0.001 0.000 0.986 200 N HN 0.856 nan 8.380 nan 0.000 0.428 201 E N 0.656 120.858 120.200 0.003 0.000 2.216 201 E HA -0.037 4.314 4.350 0.000 0.000 0.192 201 E C 1.338 177.943 176.600 0.007 0.000 0.988 201 E CA 0.586 56.990 56.400 0.006 0.000 0.834 201 E CB 0.000 29.704 29.700 0.006 0.000 0.772 201 E HN 0.106 nan 8.360 nan 0.000 0.479 202 E N 1.117 121.321 120.200 0.006 0.000 2.031 202 E HA -0.128 4.222 4.350 0.000 0.000 0.193 202 E C 2.146 178.751 176.600 0.008 0.000 0.994 202 E CA 1.750 58.155 56.400 0.008 0.000 0.800 202 E CB -0.394 29.310 29.700 0.006 0.000 0.752 202 E HN 0.306 nan 8.360 nan 0.000 0.447 203 T N 1.448 116.004 114.554 0.003 0.000 2.635 203 T HA -0.254 4.096 4.350 0.000 0.000 0.267 203 T C 1.880 176.583 174.700 0.004 0.000 1.040 203 T CA 2.047 64.146 62.100 -0.001 0.000 1.156 203 T CB -0.317 68.547 68.868 -0.007 0.000 0.863 203 T HN 0.100 nan 8.240 nan 0.000 0.430 204 Q N 1.583 121.386 119.800 0.006 0.000 2.077 204 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 204 Q C 1.996 178.008 176.000 0.020 0.000 0.989 204 Q CA 2.281 58.091 55.803 0.011 0.000 0.853 204 Q CB -0.716 28.027 28.738 0.009 0.000 0.907 204 Q HN 0.592 nan 8.270 nan 0.000 0.418 205 N N -1.101 117.611 118.700 0.020 0.000 2.142 205 N HA -0.081 4.659 4.740 0.000 0.000 0.186 205 N C 1.556 177.089 175.510 0.038 0.000 1.023 205 N CA 1.291 54.357 53.050 0.026 0.000 0.852 205 N CB -0.173 38.327 38.487 0.021 0.000 0.998 205 N HN 0.350 nan 8.380 nan 0.000 0.424 206 L N -0.373 120.873 121.223 0.037 0.000 2.093 206 L HA -0.050 4.290 4.340 0.000 0.000 0.208 206 L C 2.246 179.166 176.870 0.083 0.000 1.085 206 L CA 0.849 55.722 54.840 0.056 0.000 0.755 206 L CB -0.341 41.741 42.059 0.039 0.000 0.904 206 L HN 0.184 nan 8.230 nan 0.000 0.435 207 S N -1.023 114.709 115.700 0.053 0.000 2.368 207 S HA -0.159 4.311 4.470 0.000 0.000 0.224 207 S C 1.989 176.650 174.600 0.101 0.000 1.029 207 S CA 1.728 59.962 58.200 0.057 0.000 0.988 207 S CB -0.291 62.916 63.200 0.012 0.000 0.838 207 S HN 0.418 nan 8.310 nan 0.000 0.462 208 T N 2.578 117.176 114.554 0.074 0.000 2.821 208 T HA 0.074 4.424 4.350 0.000 0.000 0.267 208 T C 1.709 176.459 174.700 0.084 0.000 1.046 208 T CA 0.864 63.008 62.100 0.072 0.000 1.139 208 T CB -0.353 68.543 68.868 0.047 0.000 0.871 208 T HN 0.299 nan 8.240 nan 0.000 0.454 209 I N -0.228 120.394 120.570 0.087 0.000 2.179 209 I HA -0.177 3.993 4.170 0.000 0.000 0.242 209 I C 2.217 178.387 176.117 0.089 0.000 1.088 209 I CA 1.451 62.795 61.300 0.073 0.000 1.357 209 I CB -0.352 37.689 38.000 0.068 0.000 1.051 209 I HN 0.205 nan 8.210 nan 0.000 0.409 210 Y N 1.126 121.441 120.300 0.025 0.000 2.128 210 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 210 Y C 2.358 178.293 175.900 0.058 0.000 1.154 210 Y CA 1.716 59.837 58.100 0.034 0.000 1.149 210 Y CB -0.201 38.270 38.460 0.019 0.000 0.976 210 Y HN 0.081 nan 8.280 nan 0.000 0.505 211 L N 0.661 122.037 121.223 0.255 0.000 2.017 211 L HA -0.198 4.142 4.340 0.000 0.000 0.208 211 L C 2.274 179.209 176.870 0.107 0.000 1.073 211 L CA 1.761 56.714 54.840 0.188 0.000 0.745 211 L CB -0.751 41.392 42.059 0.139 0.000 0.894 211 L HN 0.070 nan 8.230 nan 0.000 0.432 212 R N 0.135 120.670 120.500 0.058 0.000 2.096 212 R HA -0.137 4.203 4.340 0.000 0.000 0.235 212 R C 2.160 178.449 176.300 -0.018 0.000 1.127 212 R CA 1.577 57.689 56.100 0.021 0.000 0.968 212 R CB -0.756 29.553 30.300 0.015 0.000 0.861 212 R HN 0.603 nan 8.270 nan 0.000 0.440 213 E N -0.485 119.687 120.200 -0.046 0.000 2.106 213 E HA -0.194 4.156 4.350 0.000 0.000 0.192 213 E C 1.718 178.249 176.600 -0.114 0.000 0.984 213 E CA 0.885 57.225 56.400 -0.099 0.000 0.806 213 E CB -0.154 29.454 29.700 -0.154 0.000 0.750 213 E HN 0.298 nan 8.360 nan 0.000 0.458 214 Y N 1.790 121.987 120.300 -0.172 0.000 2.263 214 Y HA -0.151 4.399 4.550 0.000 0.000 0.292 214 Y C 2.105 177.954 175.900 -0.086 0.000 1.130 214 Y CA 1.456 59.480 58.100 -0.127 0.000 1.179 214 Y CB 0.084 38.501 38.460 -0.072 0.000 0.998 214 Y HN -0.037 nan 8.280 nan 0.000 0.532 215 Q N -1.024 118.741 119.800 -0.058 0.000 2.234 215 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 215 Q C 2.478 178.352 176.000 -0.209 0.000 0.980 215 Q CA 1.495 57.226 55.803 -0.119 0.000 0.869 215 Q CB -0.263 28.458 28.738 -0.029 0.000 0.912 215 Q HN 0.419 nan 8.270 nan 0.000 0.436 216 S N 0.372 115.961 115.700 -0.185 0.000 2.383 216 S HA -0.106 4.364 4.470 0.000 0.000 0.227 216 S C 1.737 176.195 174.600 -0.236 0.000 1.026 216 S CA 0.804 58.897 58.200 -0.179 0.000 0.981 216 S CB 0.140 63.269 63.200 -0.119 0.000 0.818 216 S HN 0.167 nan 8.310 nan 0.000 0.472 217 K N 1.039 121.254 120.400 -0.309 0.000 2.097 217 K HA 0.021 4.341 4.320 0.000 0.000 0.206 217 K C 2.136 178.528 176.600 -0.346 0.000 1.049 217 K CA 1.061 57.153 56.287 -0.324 0.000 0.933 217 K CB -1.008 31.243 32.500 -0.415 0.000 0.717 217 K HN 0.365 nan 8.250 nan 0.000 0.442 218 V N 1.820 121.473 119.914 -0.435 0.000 2.307 218 V HA -0.200 3.920 4.120 0.000 0.000 0.245 218 V C 2.274 178.161 176.094 -0.344 0.000 1.045 218 V CA 1.594 63.688 62.300 -0.343 0.000 1.024 218 V CB -0.386 31.256 31.823 -0.302 0.000 0.651 218 V HN 0.306 nan 8.190 nan 0.000 0.449 219 K N -0.016 120.118 120.400 -0.443 0.000 2.097 219 K HA -0.165 4.155 4.320 0.000 0.000 0.206 219 K C 2.341 178.693 176.600 -0.414 0.000 1.049 219 K CA 1.389 57.241 56.287 -0.725 0.000 0.933 219 K CB -0.248 31.828 32.500 -0.706 0.000 0.717 219 K HN 0.375 nan 8.250 nan 0.000 0.442 220 R N 0.451 120.813 120.500 -0.230 0.000 2.152 220 R HA -0.092 4.248 4.340 0.000 0.000 0.232 220 R C 2.357 178.602 176.300 -0.091 0.000 1.117 220 R CA 0.977 57.010 56.100 -0.111 0.000 0.981 220 R CB 0.049 30.290 30.300 -0.098 0.000 0.870 220 R HN 0.209 nan 8.270 nan 0.000 0.451 221 Q N 0.319 120.038 119.800 -0.135 0.000 2.036 221 Q HA -0.048 4.292 4.340 0.000 0.000 0.195 221 Q C 2.296 178.252 176.000 -0.075 0.000 0.971 221 Q CA 1.362 57.106 55.803 -0.097 0.000 0.826 221 Q CB -0.077 28.598 28.738 -0.105 0.000 0.896 221 Q HN 0.450 nan 8.270 nan 0.000 0.449 222 I N -3.047 117.465 120.570 -0.097 0.000 2.500 222 I HA -0.053 4.117 4.170 0.000 0.000 0.252 222 I C 1.647 177.890 176.117 0.210 0.000 1.142 222 I CA 0.866 62.166 61.300 0.001 0.000 1.451 222 I CB -0.410 37.603 38.000 0.023 0.000 1.093 222 I HN -0.138 nan 8.210 nan 0.000 0.430 223 F N 2.105 122.085 119.950 0.051 0.000 2.407 223 F HA 0.037 4.564 4.527 0.000 0.000 0.299 223 F C 2.669 178.529 175.800 0.100 0.000 1.097 223 F CA 0.315 58.416 58.000 0.169 0.000 1.422 223 F CB -1.225 37.854 39.000 0.132 0.000 1.067 223 F HN 0.082 nan 8.300 nan 0.000 0.539 224 S N -0.159 115.650 115.700 0.182 0.000 2.474 224 S HA -0.139 4.331 4.470 0.000 0.000 0.235 224 S C 1.409 176.004 174.600 -0.009 0.000 0.997 224 S CA 0.939 59.187 58.200 0.080 0.000 0.949 224 S CB -0.266 62.953 63.200 0.031 0.000 0.766 224 S HN 0.321 nan 8.310 nan 0.000 0.517 225 D N 0.434 120.748 120.400 -0.144 0.000 2.310 225 D HA -0.056 4.584 4.640 0.000 0.000 0.212 225 D C 0.797 176.933 176.300 -0.273 0.000 0.965 225 D CA 0.906 54.749 54.000 -0.261 0.000 0.879 225 D CB -0.159 40.393 40.800 -0.413 0.000 0.921 225 D HN 0.514 nan 8.370 nan 0.000 0.510 226 Y N 0.233 120.553 120.300 0.034 0.000 2.482 226 Y HA 0.112 4.662 4.550 0.000 0.000 0.270 226 Y C 1.083 176.981 175.900 -0.003 0.000 1.152 226 Y CA -0.388 57.714 58.100 0.003 0.000 1.292 226 Y CB -0.259 38.184 38.460 -0.029 0.000 1.070 226 Y HN -0.179 nan 8.280 nan 0.000 0.528 227 Q N 1.438 121.316 119.800 0.131 0.000 2.271 227 Q HA 0.172 4.512 4.340 0.000 0.000 0.273 227 Q C -0.473 175.559 176.000 0.054 0.000 1.051 227 Q CA 0.112 55.964 55.803 0.081 0.000 0.901 227 Q CB 0.806 29.581 28.738 0.062 0.000 1.174 227 Q HN 0.079 nan 8.270 nan 0.000 0.385 228 S N 4.090 119.817 115.700 0.044 0.000 2.473 228 S HA 0.424 4.894 4.470 0.000 0.000 0.307 228 S C -1.091 173.522 174.600 0.023 0.000 1.094 228 S CA -0.775 57.445 58.200 0.032 0.000 1.070 228 S CB 0.606 63.825 63.200 0.032 0.000 1.019 228 S HN 0.621 nan 8.310 nan 0.000 0.480 229 E N 2.121 122.333 120.200 0.020 0.000 2.313 229 E HA 0.358 4.709 4.350 0.000 0.000 0.272 229 E C -0.532 176.078 176.600 0.016 0.000 1.038 229 E CA -0.472 55.938 56.400 0.017 0.000 0.863 229 E CB 1.415 31.125 29.700 0.017 0.000 1.060 229 E HN 0.366 nan 8.360 nan 0.000 0.402 230 V N 2.003 121.925 119.914 0.013 0.000 2.472 230 V HA 0.087 4.207 4.120 0.000 0.000 0.290 230 V C 0.210 176.315 176.094 0.019 0.000 1.037 230 V CA -0.808 61.500 62.300 0.012 0.000 0.908 230 V CB 1.754 33.578 31.823 0.002 0.000 0.985 230 V HN 0.543 nan 8.190 nan 0.000 0.454 231 D N 3.638 124.056 120.400 0.029 0.000 2.393 231 D HA 0.250 4.890 4.640 0.000 0.000 0.232 231 D C 0.904 177.229 176.300 0.043 0.000 1.192 231 D CA 0.003 54.035 54.000 0.053 0.000 0.882 231 D CB 1.088 41.924 40.800 0.061 0.000 1.038 231 D HN 0.467 nan 8.370 nan 0.000 0.499 232 I N 3.378 123.958 120.570 0.015 0.000 2.315 232 I HA -0.277 3.893 4.170 0.000 0.000 0.248 232 I C 1.484 177.557 176.117 -0.073 0.000 1.117 232 I CA 0.661 61.925 61.300 -0.060 0.000 1.404 232 I CB -0.133 37.787 38.000 -0.134 0.000 1.071 232 I HN 0.445 nan 8.210 nan 0.000 0.419 233 Y N 1.208 121.508 120.300 0.001 0.000 2.165 233 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 233 Y C 2.571 178.472 175.900 0.000 0.000 1.155 233 Y CA 1.971 60.071 58.100 0.000 0.000 1.164 233 Y CB -0.588 37.872 38.460 0.000 0.000 0.978 233 Y HN 0.345 nan 8.280 nan 0.000 0.513 234 N N 0.451 119.239 118.700 0.147 0.000 2.409 234 N HA -0.149 4.591 4.740 0.000 0.000 0.179 234 N C 1.937 177.477 175.510 0.049 0.000 1.032 234 N CA 0.705 53.806 53.050 0.086 0.000 0.898 234 N CB -0.164 38.362 38.487 0.065 0.000 0.971 234 N HN 0.229 nan 8.380 nan 0.000 0.441 235 R N 0.763 121.282 120.500 0.032 0.000 2.081 235 R HA 0.141 4.481 4.340 0.000 0.000 0.235 235 R C 2.226 178.528 176.300 0.004 0.000 1.131 235 R CA 1.147 57.254 56.100 0.010 0.000 0.960 235 R CB -0.250 30.048 30.300 -0.003 0.000 0.856 235 R HN 0.264 nan 8.270 nan 0.000 0.436 236 I N 0.601 121.170 120.570 -0.003 0.000 2.584 236 I HA -0.120 4.050 4.170 0.000 0.000 0.255 236 I C 2.039 178.166 176.117 0.016 0.000 1.145 236 I CA 0.279 61.574 61.300 -0.008 0.000 1.462 236 I CB -0.178 37.795 38.000 -0.046 0.000 1.102 236 I HN 0.142 nan 8.210 nan 0.000 0.433 237 R N 1.404 121.929 120.500 0.043 0.000 2.417 237 R HA -0.202 4.138 4.340 0.000 0.000 0.220 237 R C 0.426 176.745 176.300 0.032 0.000 1.128 237 R CA 1.420 57.551 56.100 0.053 0.000 1.048 237 R CB -0.716 29.628 30.300 0.073 0.000 0.835 237 R HN 0.414 nan 8.270 nan 0.000 0.483 238 D N -0.232 120.180 120.400 0.021 0.000 2.431 238 D HA 0.040 4.680 4.640 0.000 0.000 0.227 238 D C 0.041 176.348 176.300 0.010 0.000 1.030 238 D CA 0.552 54.560 54.000 0.014 0.000 0.897 238 D CB 0.443 41.249 40.800 0.010 0.000 1.058 238 D HN 0.513 nan 8.370 nan 0.000 0.500 239 E N -0.707 119.497 120.200 0.008 0.000 2.374 239 E HA 0.267 4.617 4.350 0.000 0.000 0.281 239 E C -0.618 175.981 176.600 -0.001 0.000 1.170 239 E CA -0.780 55.622 56.400 0.004 0.000 0.919 239 E CB 0.617 30.319 29.700 0.002 0.000 1.218 239 E HN -0.151 nan 8.360 nan 0.000 0.425 240 L N 0.000 121.221 121.223 -0.004 0.000 2.949 240 L HA 0.000 4.340 4.340 0.000 0.000 0.249 240 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 240 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 240 L HN 0.000 nan 8.230 nan 0.000 0.502