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_C DATA FIRST_RESID 221 DATA SEQUENCE GSPEYLSDEI FSAINNNLPH AYFKNLLFRL VANXDRSELS DLGTLIKDNL DATA SEQUENCE KRD 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 3.969 3.960 0.016 0.000 0.244 221 G C 0.000 174.908 174.900 0.013 0.000 0.946 221 G CA 0.000 45.106 45.100 0.011 0.000 0.502 222 S N 2.036 117.745 115.700 0.015 0.000 2.580 222 S HA 0.717 5.197 4.470 0.016 0.000 0.274 222 S C -1.406 173.208 174.600 0.023 0.000 1.329 222 S CA -0.705 57.506 58.200 0.017 0.000 1.036 222 S CB 0.589 63.799 63.200 0.016 0.000 0.919 222 S HN 0.460 nan 8.310 nan 0.000 0.515 223 P HA 0.260 nan 4.420 nan 0.000 0.270 223 P C -0.154 177.171 177.300 0.042 0.000 1.227 223 P CA -0.079 63.044 63.100 0.038 0.000 0.788 223 P CB 0.238 31.959 31.700 0.034 0.000 0.926 224 E N -1.136 119.104 120.200 0.066 0.000 2.794 224 E HA 0.103 4.462 4.350 0.016 0.000 0.203 224 E C -1.075 175.600 176.600 0.125 0.000 0.953 224 E CA -0.112 56.329 56.400 0.068 0.000 1.284 224 E CB 0.496 30.230 29.700 0.057 0.000 1.077 224 E HN 0.447 nan 8.360 nan 0.000 0.508 225 Y N 0.502 120.792 120.300 -0.017 0.000 2.470 225 Y HA 0.500 5.059 4.550 0.015 0.000 0.341 225 Y C -1.745 174.142 175.900 -0.021 0.000 1.021 225 Y CA -0.799 57.282 58.100 -0.032 0.000 1.025 225 Y CB 1.317 39.755 38.460 -0.036 0.000 1.266 225 Y HN -0.122 nan 8.280 nan 0.000 0.448 226 L N 5.472 126.129 121.223 -0.943 0.000 2.356 226 L HA 0.437 4.787 4.340 0.016 0.000 0.277 226 L C -0.174 176.267 176.870 -0.714 0.000 0.996 226 L CA -0.924 53.582 54.840 -0.558 0.000 0.822 226 L CB 2.075 43.971 42.059 -0.271 0.000 1.256 226 L HN 0.824 nan 8.230 nan 0.000 0.413 227 S N 1.062 116.600 115.700 -0.271 0.000 2.563 227 S HA -0.040 4.439 4.470 0.016 0.000 0.284 227 S C 0.785 175.338 174.600 -0.078 0.000 1.331 227 S CA -0.364 57.781 58.200 -0.092 0.000 1.047 227 S CB 0.669 63.880 63.200 0.018 0.000 0.859 227 S HN 0.650 nan 8.310 nan 0.000 0.514 228 D N 1.621 122.019 120.400 -0.004 0.000 2.228 228 D HA -0.111 4.539 4.640 0.016 0.000 0.203 228 D C 1.691 178.037 176.300 0.077 0.000 0.988 228 D CA 1.468 55.492 54.000 0.040 0.000 0.864 228 D CB -0.062 40.771 40.800 0.054 0.000 0.928 228 D HN 0.792 nan 8.370 nan 0.000 0.469 229 E N -0.298 119.930 120.200 0.046 0.000 2.230 229 E HA -0.004 4.355 4.350 0.016 0.000 0.192 229 E C 2.278 178.896 176.600 0.031 0.000 0.987 229 E CA 0.135 56.557 56.400 0.035 0.000 0.841 229 E CB 0.339 30.053 29.700 0.024 0.000 0.783 229 E HN 0.352 nan 8.360 nan 0.000 0.481 230 I N 0.377 120.966 120.570 0.032 0.000 2.235 230 I HA -0.194 3.986 4.170 0.016 0.000 0.241 230 I C 2.278 178.426 176.117 0.051 0.000 1.085 230 I CA 0.524 61.838 61.300 0.023 0.000 1.378 230 I CB -0.357 37.646 38.000 0.004 0.000 1.076 230 I HN 0.031 nan 8.210 nan 0.000 0.415 231 F N 2.048 121.939 119.950 -0.097 0.000 2.024 231 F HA -0.403 4.132 4.527 0.014 0.000 0.296 231 F C 3.058 178.815 175.800 -0.072 0.000 1.137 231 F CA 2.202 60.146 58.000 -0.093 0.000 1.200 231 F CB -0.813 38.118 39.000 -0.114 0.000 0.954 231 F HN 0.049 nan 8.300 nan 0.000 0.497 232 S N 0.002 115.713 115.700 0.018 0.000 2.374 232 S HA -0.248 4.231 4.470 0.016 0.000 0.227 232 S C 2.230 176.763 174.600 -0.113 0.000 1.037 232 S CA 1.690 59.835 58.200 -0.092 0.000 1.024 232 S CB -0.965 62.234 63.200 -0.002 0.000 0.861 232 S HN 0.572 nan 8.310 nan 0.000 0.456 233 A N 1.663 124.446 122.820 -0.062 0.000 1.877 233 A HA 0.074 4.403 4.320 0.016 0.000 0.216 233 A C 2.159 179.690 177.584 -0.089 0.000 1.186 233 A CA 1.499 53.501 52.037 -0.058 0.000 0.620 233 A CB -0.809 18.172 19.000 -0.031 0.000 0.822 233 A HN 0.655 nan 8.150 nan 0.000 0.443 234 I N 0.210 120.715 120.570 -0.109 0.000 2.850 234 I HA -0.186 3.993 4.170 0.016 0.000 0.266 234 I C 1.529 177.533 176.117 -0.189 0.000 1.257 234 I CA 0.789 62.008 61.300 -0.134 0.000 1.465 234 I CB -0.525 37.404 38.000 -0.118 0.000 1.091 234 I HN 0.323 nan 8.210 nan 0.000 0.467 235 N N 0.815 119.376 118.700 -0.231 0.000 2.387 235 N HA -0.056 4.693 4.740 0.016 0.000 0.176 235 N C 1.542 177.006 175.510 -0.077 0.000 1.022 235 N CA 0.693 53.629 53.050 -0.190 0.000 0.883 235 N CB -0.346 37.899 38.487 -0.404 0.000 1.019 235 N HN 0.195 nan 8.380 nan 0.000 0.435 236 N N 0.980 119.616 118.700 -0.105 0.000 2.289 236 N HA -0.088 4.662 4.740 0.016 0.000 0.184 236 N C 0.519 175.985 175.510 -0.074 0.000 1.016 236 N CA 0.796 53.796 53.050 -0.084 0.000 0.872 236 N CB -0.305 38.147 38.487 -0.058 0.000 0.973 236 N HN 0.210 nan 8.380 nan 0.000 0.433 237 N N -0.189 118.466 118.700 -0.075 0.000 2.327 237 N HA 0.247 4.997 4.740 0.016 0.000 0.231 237 N C -1.095 174.355 175.510 -0.100 0.000 1.130 237 N CA -0.019 52.991 53.050 -0.068 0.000 0.845 237 N CB 0.239 38.690 38.487 -0.060 0.000 1.073 237 N HN 0.096 nan 8.380 nan 0.000 0.496 238 L N 0.717 121.870 121.223 -0.117 0.000 2.329 238 L HA 0.578 4.928 4.340 0.016 0.000 0.279 238 L C -2.109 174.652 176.870 -0.182 0.000 1.014 238 L CA -2.220 52.508 54.840 -0.187 0.000 0.814 238 L CB 1.810 43.754 42.059 -0.192 0.000 1.257 238 L HN 0.003 nan 8.230 nan 0.000 0.424 239 P HA 0.005 nan 4.420 nan 0.000 0.266 239 P C 0.302 177.524 177.300 -0.131 0.000 1.195 239 P CA -0.048 63.015 63.100 -0.061 0.000 0.768 239 P CB 0.365 32.042 31.700 -0.039 0.000 0.838 240 H N 1.897 120.940 119.070 -0.045 0.000 2.518 240 H HA -0.066 4.499 4.556 0.015 0.000 0.289 240 H C 1.133 176.433 175.328 -0.046 0.000 1.051 240 H CA 1.134 57.198 56.048 0.027 0.000 1.280 240 H CB 0.096 29.900 29.762 0.070 0.000 1.380 240 H HN 0.438 nan 8.280 nan 0.000 0.566 241 A N 0.190 123.013 122.820 0.005 0.000 2.462 241 A HA 0.019 4.349 4.320 0.016 0.000 0.261 241 A C 1.474 178.961 177.584 -0.162 0.000 1.323 241 A CA -0.389 51.626 52.037 -0.036 0.000 0.913 241 A CB -0.538 18.464 19.000 0.004 0.000 1.028 241 A HN 0.396 nan 8.150 nan 0.000 0.511 242 Y N -0.108 119.831 120.300 -0.602 0.000 2.243 242 Y HA -0.061 4.503 4.550 0.024 0.000 0.293 242 Y C 1.470 177.077 175.900 -0.489 0.000 1.124 242 Y CA 1.793 59.510 58.100 -0.637 0.000 1.159 242 Y CB -0.260 37.675 38.460 -0.874 0.000 1.008 242 Y HN 0.345 nan 8.280 nan 0.000 0.527 243 F N 1.144 121.084 119.950 -0.017 0.000 2.146 243 F HA -0.062 4.473 4.527 0.014 0.000 0.298 243 F C 2.241 177.982 175.800 -0.098 0.000 1.096 243 F CA 1.480 59.418 58.000 -0.103 0.000 1.275 243 F CB -1.103 37.907 39.000 0.017 0.000 1.008 243 F HN -0.006 nan 8.300 nan 0.000 0.480 244 K N 0.476 120.958 120.400 0.135 0.000 2.057 244 K HA -0.156 4.174 4.320 0.016 0.000 0.207 244 K C 1.701 178.431 176.600 0.216 0.000 1.049 244 K CA 1.788 58.208 56.287 0.222 0.000 0.931 244 K CB -0.723 31.933 32.500 0.259 0.000 0.714 244 K HN 0.193 nan 8.250 nan 0.000 0.440 245 N N 0.966 119.684 118.700 0.031 0.000 2.084 245 N HA -0.157 4.593 4.740 0.016 0.000 0.190 245 N C 1.906 177.369 175.510 -0.079 0.000 1.030 245 N CA 1.545 54.592 53.050 -0.005 0.000 0.849 245 N CB -0.184 38.246 38.487 -0.095 0.000 1.012 245 N HN 0.195 nan 8.380 nan 0.000 0.423 246 L N 1.533 122.583 121.223 -0.287 0.000 2.017 246 L HA -0.069 4.280 4.340 0.016 0.000 0.208 246 L C 2.206 178.963 176.870 -0.188 0.000 1.073 246 L CA 1.226 55.870 54.840 -0.327 0.000 0.745 246 L CB -0.577 41.123 42.059 -0.598 0.000 0.894 246 L HN 0.143 nan 8.230 nan 0.000 0.432 247 L N -1.161 119.934 121.223 -0.213 0.000 2.129 247 L HA -0.250 4.100 4.340 0.016 0.000 0.212 247 L C 2.078 178.605 176.870 -0.572 0.000 1.087 247 L CA 1.781 56.373 54.840 -0.414 0.000 0.757 247 L CB -0.266 41.434 42.059 -0.597 0.000 0.896 247 L HN 0.355 nan 8.230 nan 0.000 0.434 248 F N -1.409 118.519 119.950 -0.037 0.000 2.714 248 F HA 0.071 4.597 4.527 -0.003 0.000 0.294 248 F C 2.498 178.281 175.800 -0.028 0.000 1.120 248 F CA 0.001 57.986 58.000 -0.025 0.000 1.398 248 F CB -0.114 38.873 39.000 -0.022 0.000 1.120 248 F HN -0.151 nan 8.300 nan 0.000 0.589 249 R N 0.444 120.984 120.500 0.067 0.000 2.115 249 R HA -0.087 4.263 4.340 0.016 0.000 0.230 249 R C 1.926 178.231 176.300 0.008 0.000 1.111 249 R CA 1.132 57.251 56.100 0.032 0.000 0.976 249 R CB -0.315 29.984 30.300 -0.002 0.000 0.870 249 R HN 0.321 nan 8.270 nan 0.000 0.445 250 L N -0.537 120.669 121.223 -0.029 0.000 1.973 250 L HA -0.161 4.188 4.340 0.016 0.000 0.208 250 L C 2.317 179.176 176.870 -0.019 0.000 1.073 250 L CA 1.031 55.853 54.840 -0.031 0.000 0.746 250 L CB -0.921 41.105 42.059 -0.056 0.000 0.891 250 L HN -0.036 nan 8.230 nan 0.000 0.433 251 V N 0.871 120.762 119.914 -0.039 0.000 2.252 251 V HA -0.421 3.708 4.120 0.016 0.000 0.255 251 V C 2.830 178.946 176.094 0.037 0.000 1.071 251 V CA 2.276 64.573 62.300 -0.005 0.000 1.050 251 V CB -1.206 30.618 31.823 0.003 0.000 0.654 251 V HN 0.571 nan 8.190 nan 0.000 0.448 252 A N -0.458 122.399 122.820 0.063 0.000 2.076 252 A HA -0.138 4.192 4.320 0.016 0.000 0.220 252 A C 1.282 178.886 177.584 0.034 0.000 1.160 252 A CA 1.511 53.584 52.037 0.059 0.000 0.653 252 A CB -0.504 18.537 19.000 0.067 0.000 0.801 252 A HN 0.720 nan 8.150 nan 0.000 0.455 256 R N -0.318 120.186 120.500 0.007 0.000 2.139 256 R HA -0.145 4.204 4.340 0.016 0.000 0.243 256 R C 1.843 178.147 176.300 0.005 0.000 1.145 256 R CA 1.929 58.033 56.100 0.007 0.000 0.976 256 R CB -0.426 29.878 30.300 0.006 0.000 0.866 256 R HN 0.472 nan 8.270 nan 0.000 0.449 257 S N 0.768 116.470 115.700 0.004 0.000 2.338 257 S HA -0.162 4.317 4.470 0.016 0.000 0.218 257 S C 1.616 176.217 174.600 0.002 0.000 1.032 257 S CA 1.463 59.665 58.200 0.003 0.000 0.999 257 S CB 0.038 63.240 63.200 0.003 0.000 0.905 257 S HN 0.350 nan 8.310 nan 0.000 0.439 258 E N 0.589 120.791 120.200 0.002 0.000 2.150 258 E HA -0.052 4.307 4.350 0.016 0.000 0.193 258 E C 2.024 178.623 176.600 -0.001 0.000 0.985 258 E CA 0.675 57.075 56.400 0.000 0.000 0.814 258 E CB -0.192 29.508 29.700 -0.000 0.000 0.752 258 E HN 0.266 nan 8.360 nan 0.000 0.466 259 L N 1.224 122.448 121.223 0.002 0.000 1.970 259 L HA -0.238 4.111 4.340 0.016 0.000 0.212 259 L C 2.575 179.446 176.870 0.003 0.000 1.071 259 L CA 2.285 57.127 54.840 0.004 0.000 0.751 259 L CB -1.350 40.714 42.059 0.009 0.000 0.889 259 L HN 0.216 nan 8.230 nan 0.000 0.432 260 S N -1.323 114.379 115.700 0.003 0.000 2.400 260 S HA -0.209 4.271 4.470 0.016 0.000 0.232 260 S C 1.764 176.364 174.600 0.000 0.000 1.025 260 S CA 1.389 59.591 58.200 0.003 0.000 0.993 260 S CB -0.401 62.801 63.200 0.003 0.000 0.808 260 S HN 0.443 nan 8.310 nan 0.000 0.478 261 D N 1.431 121.830 120.400 -0.001 0.000 2.088 261 D HA -0.090 4.560 4.640 0.016 0.000 0.191 261 D C 1.939 178.237 176.300 -0.005 0.000 0.992 261 D CA 1.527 55.525 54.000 -0.003 0.000 0.831 261 D CB -0.744 40.054 40.800 -0.004 0.000 0.973 261 D HN 0.439 nan 8.370 nan 0.000 0.447 262 L N 0.670 121.889 121.223 -0.007 0.000 2.187 262 L HA -0.020 4.329 4.340 0.016 0.000 0.213 262 L C 1.999 178.865 176.870 -0.007 0.000 1.100 262 L CA 2.113 56.947 54.840 -0.010 0.000 0.765 262 L CB -0.870 41.178 42.059 -0.017 0.000 0.904 262 L HN 0.063 nan 8.230 nan 0.000 0.437 263 G N -1.664 107.135 108.800 -0.003 0.000 2.434 263 G HA2 -0.251 3.718 3.960 0.016 0.000 0.214 263 G HA3 -0.251 3.718 3.960 0.016 0.000 0.214 263 G C 1.435 176.335 174.900 0.000 0.000 1.202 263 G CA 1.060 46.161 45.100 0.001 0.000 0.788 263 G HN 0.387 nan 8.290 nan 0.000 0.539 264 T N 1.142 115.696 114.554 -0.000 0.000 2.649 264 T HA -0.240 4.119 4.350 0.016 0.000 0.268 264 T C 2.257 176.955 174.700 -0.003 0.000 1.036 264 T CA 1.690 63.790 62.100 -0.001 0.000 1.157 264 T CB -0.294 68.573 68.868 -0.002 0.000 0.861 264 T HN 0.215 nan 8.240 nan 0.000 0.445 265 L N 0.279 121.500 121.223 -0.004 0.000 2.109 265 L HA 0.160 4.509 4.340 0.016 0.000 0.207 265 L C 2.118 178.985 176.870 -0.005 0.000 1.086 265 L CA 1.409 56.246 54.840 -0.006 0.000 0.760 265 L CB -0.547 41.507 42.059 -0.008 0.000 0.910 265 L HN 0.220 nan 8.230 nan 0.000 0.437 266 I N -0.225 120.342 120.570 -0.005 0.000 2.226 266 I HA -0.286 3.893 4.170 0.016 0.000 0.245 266 I C 2.551 178.668 176.117 -0.000 0.000 1.100 266 I CA 1.422 62.721 61.300 -0.003 0.000 1.374 266 I CB -0.297 37.702 38.000 -0.002 0.000 1.057 266 I HN 0.264 nan 8.210 nan 0.000 0.413 267 K N 0.542 120.942 120.400 0.001 0.000 2.001 267 K HA -0.248 4.081 4.320 0.016 0.000 0.214 267 K C 1.822 178.423 176.600 0.000 0.000 1.050 267 K CA 2.144 58.432 56.287 0.001 0.000 0.934 267 K CB -0.226 32.275 32.500 0.002 0.000 0.718 267 K HN 0.254 nan 8.250 nan 0.000 0.443 268 D N 0.395 120.794 120.400 -0.001 0.000 2.126 268 D HA -0.194 4.455 4.640 0.016 0.000 0.190 268 D C 1.559 177.857 176.300 -0.002 0.000 1.001 268 D CA 1.116 55.114 54.000 -0.003 0.000 0.841 268 D CB -0.527 40.270 40.800 -0.004 0.000 0.949 268 D HN 0.222 nan 8.370 nan 0.000 0.446 269 N N 0.338 119.036 118.700 -0.003 0.000 2.520 269 N HA -0.100 4.649 4.740 0.016 0.000 0.185 269 N C 1.676 177.186 175.510 -0.000 0.000 1.068 269 N CA 0.016 53.064 53.050 -0.002 0.000 0.911 269 N CB 0.048 38.533 38.487 -0.003 0.000 0.961 269 N HN 0.092 nan 8.380 nan 0.000 0.446 270 L N 1.741 122.965 121.223 0.001 0.000 1.994 270 L HA -0.140 4.210 4.340 0.016 0.000 0.208 270 L C 1.480 178.351 176.870 0.003 0.000 1.071 270 L CA 1.829 56.670 54.840 0.003 0.000 0.745 270 L CB -0.561 41.501 42.059 0.004 0.000 0.892 270 L HN 0.203 nan 8.230 nan 0.000 0.431 271 K N -0.026 120.375 120.400 0.001 0.000 3.174 271 K HA 0.161 4.491 4.320 0.016 0.000 0.207 271 K C 0.501 177.101 176.600 0.000 0.000 1.190 271 K CA -0.279 56.009 56.287 0.001 0.000 1.054 271 K CB -0.110 32.391 32.500 0.001 0.000 1.154 271 K HN 0.352 nan 8.250 nan 0.000 0.495 272 R N 0.270 120.770 120.500 -0.000 0.000 2.633 272 R HA 0.067 4.416 4.340 0.016 0.000 0.348 272 R C -0.669 175.630 176.300 -0.001 0.000 1.100 272 R CA -0.342 55.757 56.100 -0.001 0.000 1.068 272 R CB -0.105 30.193 30.300 -0.003 0.000 1.351 272 R HN 0.162 nan 8.270 nan 0.000 0.575 273 D N 0.000 120.400 120.400 0.000 0.000 0.000 273 D HA 0.000 4.649 4.640 0.016 0.000 0.000 273 D CA 0.000 54.001 54.000 0.001 0.000 0.000 273 D CB 0.000 40.801 40.800 0.002 0.000 0.000 273 D HN 0.000 nan 8.370 nan 0.000 0.000