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 2p63_1_A DATA FIRST_RESID 221 DATA SEQUENCE GSPEYLSDEI FSAINNNLPH AYFKNLLFRL VANXDRSELS DLGTLIKDNL DATA SEQUENCE KR 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 221 G HA2 0.000 nan 3.960 nan 0.000 0.244 221 G HA3 0.000 3.971 3.960 0.019 0.000 0.244 221 G C 0.000 174.910 174.900 0.017 0.000 0.946 221 G CA 0.000 45.108 45.100 0.013 0.000 0.502 222 S N 2.166 117.878 115.700 0.020 0.000 2.596 222 S HA 0.626 5.107 4.470 0.019 0.000 0.318 222 S C -2.152 172.468 174.600 0.032 0.000 1.097 222 S CA -1.042 57.173 58.200 0.024 0.000 1.080 222 S CB 2.004 65.216 63.200 0.021 0.000 0.991 222 S HN 0.335 nan 8.310 nan 0.000 0.471 223 P HA 0.012 nan 4.420 nan 0.000 0.261 223 P C 0.191 177.531 177.300 0.068 0.000 1.165 223 P CA 0.155 63.290 63.100 0.058 0.000 0.759 223 P CB 0.547 32.287 31.700 0.067 0.000 0.772 224 E N 0.850 121.101 120.200 0.085 0.000 2.465 224 E HA 0.018 4.379 4.350 0.019 0.000 0.191 224 E C -0.362 176.326 176.600 0.146 0.000 1.053 224 E CA -0.018 56.436 56.400 0.089 0.000 0.869 224 E CB 0.031 29.775 29.700 0.073 0.000 0.977 224 E HN 0.555 nan 8.360 nan 0.000 0.483 225 Y N 0.195 120.500 120.300 0.009 0.000 2.442 225 Y HA 0.330 4.891 4.550 0.019 0.000 0.344 225 Y C -1.205 174.704 175.900 0.016 0.000 0.976 225 Y CA -1.021 57.082 58.100 0.004 0.000 1.040 225 Y CB 1.170 39.626 38.460 -0.006 0.000 1.228 225 Y HN -0.194 nan 8.280 nan 0.000 0.451 226 L N 7.087 127.909 121.223 -0.668 0.000 2.262 226 L HA 0.351 4.703 4.340 0.019 0.000 0.288 226 L C -0.108 176.324 176.870 -0.731 0.000 1.035 226 L CA -0.172 54.382 54.840 -0.477 0.000 0.820 226 L CB 0.877 42.804 42.059 -0.220 0.000 1.204 226 L HN 0.951 nan 8.230 nan 0.000 0.424 227 S N 2.640 118.147 115.700 -0.322 0.000 2.563 227 S HA -0.005 4.476 4.470 0.019 0.000 0.284 227 S C 0.935 175.492 174.600 -0.072 0.000 1.331 227 S CA -0.499 57.626 58.200 -0.126 0.000 1.047 227 S CB 0.868 64.090 63.200 0.037 0.000 0.859 227 S HN 0.607 nan 8.310 nan 0.000 0.514 228 D N 1.673 122.071 120.400 -0.002 0.000 2.205 228 D HA -0.225 4.427 4.640 0.019 0.000 0.190 228 D C 1.700 178.074 176.300 0.124 0.000 1.002 228 D CA 2.170 56.210 54.000 0.066 0.000 0.848 228 D CB -0.622 40.221 40.800 0.072 0.000 0.975 228 D HN 0.928 nan 8.370 nan 0.000 0.449 229 E N -0.138 120.110 120.200 0.080 0.000 2.187 229 E HA -0.184 4.177 4.350 0.019 0.000 0.199 229 E C 2.262 178.896 176.600 0.058 0.000 1.004 229 E CA 0.731 57.169 56.400 0.063 0.000 0.813 229 E CB -0.097 29.630 29.700 0.044 0.000 0.736 229 E HN 0.343 nan 8.360 nan 0.000 0.468 230 I N -0.171 120.435 120.570 0.061 0.000 2.480 230 I HA -0.157 4.024 4.170 0.019 0.000 0.251 230 I C 2.089 178.247 176.117 0.069 0.000 1.124 230 I CA 0.194 61.521 61.300 0.044 0.000 1.444 230 I CB -0.244 37.772 38.000 0.026 0.000 1.098 230 I HN 0.135 nan 8.210 nan 0.000 0.428 231 F N 1.546 121.466 119.950 -0.050 0.000 2.046 231 F HA -0.278 4.259 4.527 0.017 0.000 0.297 231 F C 2.758 178.554 175.800 -0.007 0.000 1.123 231 F CA 1.945 59.925 58.000 -0.034 0.000 1.199 231 F CB -0.518 38.449 39.000 -0.056 0.000 0.972 231 F HN -0.127 nan 8.300 nan 0.000 0.474 232 S N -0.583 115.134 115.700 0.029 0.000 2.442 232 S HA -0.096 4.385 4.470 0.019 0.000 0.236 232 S C 1.932 176.473 174.600 -0.098 0.000 1.007 232 S CA 0.945 59.101 58.200 -0.073 0.000 0.965 232 S CB -0.616 62.610 63.200 0.043 0.000 0.773 232 S HN 0.531 nan 8.310 nan 0.000 0.504 233 A N -0.051 122.733 122.820 -0.060 0.000 2.115 233 A HA 0.355 4.686 4.320 0.019 0.000 0.211 233 A C 1.830 179.378 177.584 -0.060 0.000 1.169 233 A CA 0.062 52.072 52.037 -0.045 0.000 0.787 233 A CB -0.165 18.825 19.000 -0.017 0.000 0.858 233 A HN 0.531 nan 8.150 nan 0.000 0.474 234 I N -0.042 120.475 120.570 -0.089 0.000 2.480 234 I HA -0.134 4.047 4.170 0.019 0.000 0.251 234 I C 1.654 177.717 176.117 -0.090 0.000 1.124 234 I CA 0.647 61.894 61.300 -0.089 0.000 1.444 234 I CB -0.223 37.724 38.000 -0.089 0.000 1.098 234 I HN 0.240 nan 8.210 nan 0.000 0.428 235 N N 1.250 119.872 118.700 -0.129 0.000 2.309 235 N HA -0.128 4.623 4.740 0.019 0.000 0.182 235 N C 1.158 176.693 175.510 0.041 0.000 1.018 235 N CA 0.931 53.992 53.050 0.018 0.000 0.876 235 N CB -0.490 37.839 38.487 -0.264 0.000 0.972 235 N HN 0.277 nan 8.380 nan 0.000 0.434 236 N N 0.660 119.339 118.700 -0.035 0.000 2.515 236 N HA -0.049 4.702 4.740 0.019 0.000 0.191 236 N C 0.360 175.873 175.510 0.006 0.000 1.182 236 N CA 0.411 53.454 53.050 -0.012 0.000 0.879 236 N CB -0.030 38.440 38.487 -0.028 0.000 0.984 236 N HN 0.296 nan 8.380 nan 0.000 0.453 237 N N -0.794 117.906 118.700 0.000 0.000 2.039 237 N HA 0.177 4.928 4.740 0.019 0.000 0.228 237 N C -1.016 174.466 175.510 -0.048 0.000 1.369 237 N CA -0.045 52.993 53.050 -0.019 0.000 0.806 237 N CB 0.509 38.974 38.487 -0.036 0.000 1.190 237 N HN -0.044 nan 8.380 nan 0.000 0.506 238 L N 1.715 122.914 121.223 -0.040 0.000 2.360 238 L HA 0.604 4.955 4.340 0.019 0.000 0.271 238 L C -1.777 175.066 176.870 -0.045 0.000 1.057 238 L CA -1.931 52.818 54.840 -0.152 0.000 0.803 238 L CB 1.194 43.038 42.059 -0.358 0.000 1.207 238 L HN 0.076 nan 8.230 nan 0.000 0.445 239 P HA -0.062 nan 4.420 nan 0.000 0.261 239 P C 0.410 177.785 177.300 0.125 0.000 1.203 239 P CA 0.161 63.282 63.100 0.035 0.000 0.767 239 P CB 0.360 32.067 31.700 0.011 0.000 0.785 240 H N 4.802 123.951 119.070 0.131 0.000 2.297 240 H HA -0.270 4.297 4.556 0.018 0.000 0.289 240 H C 1.622 177.105 175.328 0.259 0.000 1.105 240 H CA 2.762 58.958 56.048 0.247 0.000 1.219 240 H CB -0.385 29.468 29.762 0.151 0.000 1.351 240 H HN 0.482 nan 8.280 nan 0.000 0.481 241 A N 0.394 123.418 122.820 0.341 0.000 2.084 241 A HA -0.246 4.085 4.320 0.019 0.000 0.221 241 A C 2.342 179.980 177.584 0.090 0.000 1.161 241 A CA 1.482 53.657 52.037 0.230 0.000 0.653 241 A CB -1.389 17.703 19.000 0.154 0.000 0.802 241 A HN 0.740 nan 8.150 nan 0.000 0.457 242 Y N -0.281 119.929 120.300 -0.149 0.000 2.241 242 Y HA -0.237 4.328 4.550 0.025 0.000 0.286 242 Y C 1.281 176.959 175.900 -0.370 0.000 1.166 242 Y CA 1.759 59.663 58.100 -0.325 0.000 1.203 242 Y CB -0.430 37.707 38.460 -0.539 0.000 0.977 242 Y HN 0.293 nan 8.280 nan 0.000 0.529 243 F N 0.058 119.967 119.950 -0.068 0.000 2.816 243 F HA 0.108 4.646 4.527 0.018 0.000 0.302 243 F C 1.776 177.505 175.800 -0.118 0.000 1.178 243 F CA 0.704 58.620 58.000 -0.139 0.000 1.421 243 F CB -0.135 38.796 39.000 -0.114 0.000 1.114 243 F HN -0.023 nan 8.300 nan 0.000 0.573 244 K N -0.880 119.524 120.400 0.007 0.000 2.504 244 K HA 0.144 4.475 4.320 0.019 0.000 0.203 244 K C 1.664 178.274 176.600 0.018 0.000 1.350 244 K CA 0.005 56.315 56.287 0.038 0.000 0.953 244 K CB 0.194 32.731 32.500 0.063 0.000 1.243 244 K HN -0.058 nan 8.250 nan 0.000 0.534 245 N N 1.184 119.854 118.700 -0.049 0.000 2.289 245 N HA -0.155 4.596 4.740 0.019 0.000 0.184 245 N C 1.564 177.021 175.510 -0.089 0.000 1.016 245 N CA 0.909 53.938 53.050 -0.035 0.000 0.872 245 N CB 0.120 38.574 38.487 -0.055 0.000 0.973 245 N HN 0.061 nan 8.380 nan 0.000 0.433 246 L N 1.248 122.311 121.223 -0.267 0.000 1.993 246 L HA -0.017 4.334 4.340 0.019 0.000 0.206 246 L C 2.095 178.901 176.870 -0.107 0.000 1.074 246 L CA 1.279 55.940 54.840 -0.299 0.000 0.746 246 L CB -0.896 40.840 42.059 -0.539 0.000 0.896 246 L HN 0.060 nan 8.230 nan 0.000 0.435 247 L N -0.960 120.236 121.223 -0.045 0.000 2.042 247 L HA -0.262 4.089 4.340 0.019 0.000 0.210 247 L C 2.603 179.489 176.870 0.028 0.000 1.076 247 L CA 2.120 56.964 54.840 0.008 0.000 0.749 247 L CB -0.883 41.204 42.059 0.046 0.000 0.893 247 L HN 0.411 nan 8.230 nan 0.000 0.432 248 F N 0.984 120.906 119.950 -0.047 0.000 2.069 248 F HA -0.260 4.265 4.527 -0.003 0.000 0.298 248 F C 2.775 178.554 175.800 -0.035 0.000 1.113 248 F CA 1.757 59.737 58.000 -0.033 0.000 1.214 248 F CB -0.310 38.672 39.000 -0.029 0.000 0.978 248 F HN -0.072 nan 8.300 nan 0.000 0.474 249 R N -0.132 120.334 120.500 -0.056 0.000 2.148 249 R HA -0.087 4.264 4.340 0.019 0.000 0.227 249 R C 2.228 178.432 176.300 -0.161 0.000 1.103 249 R CA 1.232 57.251 56.100 -0.135 0.000 0.983 249 R CB -0.257 30.032 30.300 -0.019 0.000 0.874 249 R HN 0.390 nan 8.270 nan 0.000 0.451 250 L N -0.626 120.523 121.223 -0.124 0.000 2.034 250 L HA -0.117 4.234 4.340 0.019 0.000 0.203 250 L C 2.156 178.951 176.870 -0.124 0.000 1.074 250 L CA 0.875 55.656 54.840 -0.098 0.000 0.748 250 L CB -0.448 41.576 42.059 -0.059 0.000 0.905 250 L HN 0.005 nan 8.230 nan 0.000 0.439 251 V N 0.385 120.217 119.914 -0.138 0.000 2.568 251 V HA -0.285 3.846 4.120 0.019 0.000 0.253 251 V C 2.599 178.562 176.094 -0.218 0.000 1.072 251 V CA 1.686 63.900 62.300 -0.144 0.000 1.084 251 V CB -1.111 30.645 31.823 -0.111 0.000 0.676 251 V HN 0.490 nan 8.190 nan 0.000 0.469 252 A N -0.778 121.828 122.820 -0.356 0.000 2.016 252 A HA 0.000 4.332 4.320 0.019 0.000 0.217 252 A C 1.455 178.913 177.584 -0.208 0.000 1.162 252 A CA 0.682 52.488 52.037 -0.384 0.000 0.662 252 A CB -0.292 18.323 19.000 -0.642 0.000 0.812 252 A HN 0.556 nan 8.150 nan 0.000 0.450 256 R N -0.117 120.373 120.500 -0.017 0.000 2.122 256 R HA -0.112 4.240 4.340 0.019 0.000 0.236 256 R C 2.014 178.306 176.300 -0.013 0.000 1.129 256 R CA 2.249 58.341 56.100 -0.014 0.000 0.925 256 R CB -1.060 29.234 30.300 -0.011 0.000 0.850 256 R HN 0.507 nan 8.270 nan 0.000 0.431 257 S N 0.973 116.667 115.700 -0.012 0.000 2.368 257 S HA -0.129 4.352 4.470 0.019 0.000 0.225 257 S C 1.710 176.303 174.600 -0.011 0.000 1.030 257 S CA 1.291 59.485 58.200 -0.010 0.000 0.999 257 S CB -0.139 63.056 63.200 -0.009 0.000 0.844 257 S HN 0.400 nan 8.310 nan 0.000 0.459 258 E N 0.606 120.798 120.200 -0.014 0.000 2.160 258 E HA -0.134 4.227 4.350 0.019 0.000 0.195 258 E C 1.656 178.247 176.600 -0.016 0.000 0.991 258 E CA 0.709 57.100 56.400 -0.016 0.000 0.810 258 E CB -0.190 29.497 29.700 -0.021 0.000 0.742 258 E HN 0.307 nan 8.360 nan 0.000 0.466 259 L N 0.589 121.803 121.223 -0.017 0.000 2.068 259 L HA -0.040 4.312 4.340 0.019 0.000 0.204 259 L C 2.445 179.310 176.870 -0.009 0.000 1.076 259 L CA 1.399 56.230 54.840 -0.015 0.000 0.753 259 L CB -1.102 40.947 42.059 -0.016 0.000 0.910 259 L HN 0.004 nan 8.230 nan 0.000 0.439 260 S N -0.690 115.005 115.700 -0.008 0.000 2.406 260 S HA -0.139 4.342 4.470 0.019 0.000 0.228 260 S C 1.500 176.097 174.600 -0.005 0.000 1.020 260 S CA 0.790 58.987 58.200 -0.005 0.000 0.965 260 S CB -0.098 63.099 63.200 -0.005 0.000 0.798 260 S HN 0.413 nan 8.310 nan 0.000 0.488 261 D N 1.178 121.574 120.400 -0.006 0.000 2.149 261 D HA -0.092 4.559 4.640 0.019 0.000 0.198 261 D C 1.782 178.079 176.300 -0.004 0.000 0.990 261 D CA 0.724 54.721 54.000 -0.005 0.000 0.839 261 D CB -0.335 40.462 40.800 -0.006 0.000 0.948 261 D HN 0.319 nan 8.370 nan 0.000 0.460 262 L N 0.609 121.829 121.223 -0.005 0.000 2.095 262 L HA 0.154 4.505 4.340 0.019 0.000 0.204 262 L C 2.173 179.042 176.870 -0.001 0.000 1.080 262 L CA 1.865 56.703 54.840 -0.003 0.000 0.759 262 L CB -1.023 41.032 42.059 -0.006 0.000 0.914 262 L HN 0.035 nan 8.230 nan 0.000 0.439 263 G N -1.222 107.577 108.800 -0.001 0.000 2.440 263 G HA2 -0.285 3.686 3.960 0.019 0.000 0.218 263 G HA3 -0.285 3.686 3.960 0.019 0.000 0.218 263 G C 1.366 176.267 174.900 0.001 0.000 1.154 263 G CA 1.411 46.511 45.100 0.001 0.000 0.767 263 G HN 0.461 nan 8.290 nan 0.000 0.552 264 T N 1.182 115.736 114.554 -0.000 0.000 2.737 264 T HA -0.106 4.255 4.350 0.019 0.000 0.265 264 T C 2.251 176.951 174.700 0.000 0.000 1.038 264 T CA 1.118 63.217 62.100 -0.000 0.000 1.144 264 T CB -0.305 68.562 68.868 -0.001 0.000 0.866 264 T HN 0.140 nan 8.240 nan 0.000 0.434 265 L N 1.189 122.412 121.223 -0.000 0.000 2.042 265 L HA -0.012 4.340 4.340 0.019 0.000 0.210 265 L C 2.157 179.028 176.870 0.002 0.000 1.076 265 L CA 1.502 56.343 54.840 0.000 0.000 0.749 265 L CB -0.715 41.344 42.059 0.000 0.000 0.893 265 L HN 0.268 nan 8.230 nan 0.000 0.432 266 I N -0.625 119.947 120.570 0.004 0.000 2.179 266 I HA -0.337 3.844 4.170 0.019 0.000 0.242 266 I C 2.571 178.690 176.117 0.005 0.000 1.088 266 I CA 1.599 62.902 61.300 0.006 0.000 1.357 266 I CB -0.379 37.625 38.000 0.008 0.000 1.051 266 I HN 0.313 nan 8.210 nan 0.000 0.409 267 K N 1.082 121.485 120.400 0.004 0.000 2.015 267 K HA -0.268 4.063 4.320 0.019 0.000 0.216 267 K C 1.778 178.379 176.600 0.002 0.000 1.052 267 K CA 2.324 58.612 56.287 0.003 0.000 0.937 267 K CB -0.117 32.384 32.500 0.002 0.000 0.719 267 K HN 0.192 nan 8.250 nan 0.000 0.446 268 D N 0.392 120.793 120.400 0.001 0.000 2.137 268 D HA -0.212 4.439 4.640 0.019 0.000 0.189 268 D C 1.676 177.976 176.300 0.001 0.000 0.998 268 D CA 1.291 55.291 54.000 0.001 0.000 0.839 268 D CB -0.719 40.080 40.800 -0.001 0.000 0.962 268 D HN 0.332 nan 8.370 nan 0.000 0.446 269 N N -0.024 118.677 118.700 0.002 0.000 2.182 269 N HA -0.181 4.570 4.740 0.019 0.000 0.192 269 N C 1.542 177.054 175.510 0.004 0.000 1.007 269 N CA 0.562 53.613 53.050 0.003 0.000 0.873 269 N CB -0.064 38.425 38.487 0.004 0.000 0.998 269 N HN 0.100 nan 8.380 nan 0.000 0.436 270 L N 1.740 122.966 121.223 0.004 0.000 2.270 270 L HA -0.026 4.325 4.340 0.019 0.000 0.210 270 L C 2.116 178.988 176.870 0.003 0.000 1.104 270 L CA 1.312 56.155 54.840 0.005 0.000 0.804 270 L CB -0.349 41.713 42.059 0.005 0.000 0.937 270 L HN 0.114 nan 8.230 nan 0.000 0.450 271 K N 0.134 120.536 120.400 0.003 0.000 2.116 271 K HA -0.010 4.322 4.320 0.019 0.000 0.203 271 K C 0.904 177.505 176.600 0.002 0.000 1.052 271 K CA 0.079 56.368 56.287 0.002 0.000 0.952 271 K CB -0.231 32.270 32.500 0.001 0.000 0.729 271 K HN 0.336 nan 8.250 nan 0.000 0.446 272 R N 0.000 120.501 120.500 0.001 0.000 2.786 272 R HA 0.000 4.351 4.340 0.019 0.000 0.208 272 R CA 0.000 56.100 56.100 0.001 0.000 0.921 272 R CB 0.000 30.300 30.300 0.000 0.000 0.687 272 R HN 0.000 nan 8.270 nan 0.000 0.535