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 1uel_1_B DATA FIRST_RESID 260 DATA SEQUENCE GSHMTISQQE FGRTGLPDLS SMTEEEQIAY AMQMSLQGAE FGQAESAD 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 260 G HA2 0.000 nan 3.960 nan 0.000 0.244 260 G HA3 0.000 3.758 3.960 -0.337 0.000 0.244 260 G C 0.000 174.915 174.900 0.026 0.000 0.946 260 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 261 S N 1.142 116.847 115.700 0.009 0.000 2.537 261 S HA -0.211 4.306 4.470 0.079 0.000 0.240 261 S C 0.193 174.887 174.600 0.157 0.000 0.981 261 S CA 0.575 58.819 58.200 0.073 0.000 0.948 261 S CB 0.244 63.461 63.200 0.029 0.000 0.759 261 S HN 0.274 8.559 8.310 -0.042 0.000 0.531 262 H N 0.268 119.341 119.070 0.005 0.000 2.767 262 H HA 0.000 4.560 4.556 0.006 0.000 0.380 262 H C 0.380 175.712 175.328 0.007 0.000 1.409 262 H CA -0.487 55.564 56.048 0.006 0.000 1.463 262 H CB 0.264 30.030 29.762 0.007 0.000 1.514 262 H HN -0.479 7.816 8.280 0.140 0.068 0.619 263 M N -3.133 116.430 119.600 -0.062 0.000 2.539 263 M HA -0.176 4.268 4.480 -0.060 0.000 0.261 263 M C 0.582 176.721 176.300 -0.269 0.000 1.069 263 M CA 2.036 57.255 55.300 -0.135 0.000 1.081 263 M CB -0.354 32.194 32.600 -0.088 0.000 1.412 263 M HN -0.004 8.294 8.290 0.012 0.000 0.482 264 T N -0.336 113.811 114.554 -0.679 0.000 9.297 264 T HA -0.371 3.294 4.350 -1.141 0.000 0.393 264 T C 0.091 174.631 174.700 -0.266 0.000 1.628 264 T CA 1.960 63.693 62.100 -0.611 0.000 2.547 264 T CB -0.251 68.492 68.868 -0.209 0.000 2.891 264 T HN 0.100 7.542 8.240 -1.212 0.071 1.219 265 I N -2.126 118.333 120.570 -0.185 0.000 3.194 265 I HA -0.005 4.123 4.170 -0.069 0.000 0.283 265 I C 0.147 176.222 176.117 -0.071 0.000 1.199 265 I CA 0.508 61.751 61.300 -0.095 0.000 1.328 265 I CB 0.728 38.688 38.000 -0.067 0.000 1.404 265 I HN -0.380 7.582 8.210 -0.196 0.130 0.618 266 S N -0.026 115.658 115.700 -0.026 0.000 2.732 266 S HA 0.214 4.695 4.470 0.018 0.000 0.293 266 S C -1.399 173.216 174.600 0.026 0.000 1.159 266 S CA -0.744 57.463 58.200 0.012 0.000 0.847 266 S CB 1.255 64.471 63.200 0.026 0.000 1.169 266 S HN -0.041 8.255 8.310 -0.024 0.000 0.501 267 Q N 1.671 121.515 119.800 0.073 0.000 2.425 267 Q HA 0.175 4.509 4.340 -0.010 0.000 0.254 267 Q C 0.182 176.197 176.000 0.024 0.000 1.032 267 Q CA -0.700 55.135 55.803 0.054 0.000 0.798 267 Q CB 0.698 29.537 28.738 0.168 0.000 1.210 267 Q HN 0.356 8.692 8.270 0.110 0.000 0.491 268 Q N 2.719 122.491 119.800 -0.047 0.000 2.515 268 Q HA -0.206 4.131 4.340 -0.006 0.000 0.212 268 Q C 0.410 176.312 176.000 -0.164 0.000 0.970 268 Q CA 0.639 56.406 55.803 -0.060 0.000 0.941 268 Q CB -0.287 28.423 28.738 -0.047 0.000 0.998 268 Q HN 0.596 8.836 8.270 -0.050 0.000 0.518 269 E N -2.366 117.602 120.200 -0.386 0.000 2.409 269 E HA -0.172 3.938 4.350 -0.399 0.000 0.198 269 E C -0.147 176.006 176.600 -0.745 0.000 1.024 269 E CA 0.724 56.724 56.400 -0.667 0.000 0.861 269 E CB -0.119 28.971 29.700 -1.017 0.000 0.788 269 E HN 0.069 8.101 8.360 -0.371 0.106 0.521 270 F N -1.692 118.255 119.950 -0.004 0.000 2.618 270 F HA 0.206 4.731 4.527 -0.004 0.000 0.332 270 F C 0.016 175.813 175.800 -0.005 0.000 1.061 270 F CA -0.865 57.132 58.000 -0.004 0.000 0.974 270 F CB 1.968 40.966 39.000 -0.004 0.000 1.310 270 F HN -0.794 7.311 8.300 -0.192 0.080 0.491 271 G N -0.209 108.710 108.800 0.199 0.000 2.322 271 G HA2 -0.052 3.962 3.960 0.091 0.000 0.295 271 G HA3 -0.052 3.949 3.960 0.069 0.000 0.295 271 G C -1.775 173.164 174.900 0.066 0.000 1.369 271 G CA -0.313 44.846 45.100 0.098 0.000 0.821 271 G HN -0.204 8.231 8.290 0.242 0.000 0.536 272 R N 1.708 122.228 120.500 0.033 0.000 2.413 272 R HA 0.027 4.374 4.340 0.011 0.000 0.333 272 R C 0.666 176.970 176.300 0.007 0.000 1.074 272 R CA 0.185 56.292 56.100 0.011 0.000 0.982 272 R CB -0.702 29.594 30.300 -0.005 0.000 0.981 272 R HN 0.203 8.490 8.270 0.029 0.000 0.452 273 T N 4.466 119.026 114.554 0.011 0.000 2.668 273 T HA -0.072 4.286 4.350 0.013 0.000 0.258 273 T C 0.622 175.318 174.700 -0.008 0.000 1.051 273 T CA 1.261 63.367 62.100 0.009 0.000 1.155 273 T CB 0.143 69.022 68.868 0.018 0.000 0.864 273 T HN -0.068 8.182 8.240 0.016 0.000 0.413 274 G N 2.938 111.729 108.800 -0.016 0.000 2.571 274 G HA2 0.166 4.109 3.960 -0.029 0.000 0.327 274 G HA3 0.166 4.113 3.960 -0.022 0.000 0.327 274 G C -1.364 173.503 174.900 -0.055 0.000 1.008 274 G CA -0.959 44.123 45.100 -0.030 0.000 1.136 274 G HN -0.113 8.171 8.290 -0.010 0.000 0.444 275 L N 4.931 126.099 121.223 -0.092 0.000 2.499 275 L HA -0.136 4.138 4.340 -0.111 0.000 0.281 275 L C -1.105 175.683 176.870 -0.136 0.000 1.234 275 L CA -0.953 53.802 54.840 -0.142 0.000 0.839 275 L CB -0.348 41.556 42.059 -0.259 0.000 1.104 275 L HN 0.155 8.331 8.230 -0.090 0.000 0.500 276 P HA 0.045 4.426 4.420 -0.064 0.000 0.271 276 P C -0.803 176.434 177.300 -0.104 0.000 1.244 276 P CA -0.644 62.402 63.100 -0.090 0.000 0.793 276 P CB 0.535 32.193 31.700 -0.070 0.000 0.984 277 D N -0.192 120.176 120.400 -0.053 0.000 2.934 277 D HA -0.157 4.471 4.640 -0.020 0.000 0.237 277 D C -0.429 175.865 176.300 -0.010 0.000 1.158 277 D CA 0.176 54.162 54.000 -0.023 0.000 0.971 277 D CB -2.317 38.482 40.800 -0.002 0.000 1.123 277 D HN 0.249 8.595 8.370 -0.039 0.000 0.467 278 L N -4.603 116.601 121.223 -0.031 0.000 5.188 278 L HA -0.513 3.810 4.340 -0.029 0.000 0.431 278 L C 1.321 178.184 176.870 -0.011 0.000 1.017 278 L CA 1.569 56.404 54.840 -0.009 0.000 1.195 278 L CB -2.603 39.480 42.059 0.040 0.000 1.860 278 L HN -0.238 7.843 8.230 -0.083 0.099 0.691 279 S N -0.080 115.610 115.700 -0.017 0.000 2.419 279 S HA -0.206 4.261 4.470 -0.005 0.000 0.235 279 S C 0.381 174.973 174.600 -0.013 0.000 1.019 279 S CA 2.211 60.404 58.200 -0.012 0.000 0.982 279 S CB -0.146 63.047 63.200 -0.013 0.000 0.789 279 S HN 0.165 8.349 8.310 -0.020 0.114 0.490 280 S N -1.219 114.468 115.700 -0.022 0.000 2.524 280 S HA 0.074 4.535 4.470 -0.014 0.000 0.215 280 S C -0.787 173.804 174.600 -0.016 0.000 0.986 280 S CA 0.541 58.730 58.200 -0.019 0.000 0.911 280 S CB 0.586 63.771 63.200 -0.025 0.000 0.805 280 S HN -0.423 7.843 8.310 -0.032 0.024 0.501 281 M N 1.513 121.104 119.600 -0.015 0.000 2.264 281 M HA 0.111 4.769 4.480 -0.009 -0.184 0.352 281 M C 0.327 176.631 176.300 0.006 0.000 1.173 281 M CA -0.435 54.861 55.300 -0.007 0.000 1.075 281 M CB 1.951 34.546 32.600 -0.008 0.000 1.621 281 M HN -0.635 7.532 8.290 -0.017 0.113 0.457 282 T N 1.396 115.954 114.554 0.008 0.000 2.748 282 T HA 0.018 4.373 4.350 0.009 0.000 0.304 282 T C 0.757 175.467 174.700 0.018 0.000 1.041 282 T CA -0.860 61.246 62.100 0.011 0.000 1.033 282 T CB 1.506 70.379 68.868 0.009 0.000 0.995 282 T HN 0.254 8.809 8.240 0.005 -0.312 0.536 283 E N 1.527 121.737 120.200 0.016 0.000 2.085 283 E HA -0.427 3.937 4.350 0.023 0.000 0.194 283 E C 2.197 178.809 176.600 0.021 0.000 0.994 283 E CA 4.015 60.426 56.400 0.018 0.000 0.801 283 E CB -0.341 29.366 29.700 0.012 0.000 0.743 283 E HN 0.625 8.992 8.360 0.012 0.000 0.453 284 E N -2.079 118.131 120.200 0.016 0.000 2.077 284 E HA -0.304 4.054 4.350 0.013 0.000 0.193 284 E C 2.513 179.128 176.600 0.025 0.000 0.989 284 E CA 3.146 59.555 56.400 0.016 0.000 0.800 284 E CB -0.369 29.338 29.700 0.011 0.000 0.746 284 E HN 0.347 8.705 8.360 0.013 0.010 0.452 285 E N -0.333 119.884 120.200 0.029 0.000 2.072 285 E HA -0.319 4.054 4.350 0.039 0.000 0.191 285 E C 2.604 179.251 176.600 0.079 0.000 0.985 285 E CA 2.890 59.314 56.400 0.040 0.000 0.801 285 E CB -0.167 29.546 29.700 0.021 0.000 0.750 285 E HN -0.555 7.818 8.360 0.022 0.000 0.452 286 Q N -0.731 119.118 119.800 0.082 0.000 2.084 286 Q HA -0.402 4.070 4.340 0.220 0.000 0.202 286 Q C 2.568 178.637 176.000 0.115 0.000 0.978 286 Q CA 3.424 59.308 55.803 0.135 0.000 0.844 286 Q CB 0.069 28.862 28.738 0.092 0.000 0.898 286 Q HN 0.113 8.415 8.270 0.054 0.000 0.426 287 I N -0.087 120.517 120.570 0.055 0.000 2.127 287 I HA -0.573 3.597 4.170 -0.000 0.000 0.241 287 I C 1.508 177.638 176.117 0.020 0.000 1.075 287 I CA 3.807 65.119 61.300 0.020 0.000 1.334 287 I CB -0.239 37.765 38.000 0.007 0.000 1.040 287 I HN 0.108 8.346 8.210 0.047 0.000 0.405 288 A N -0.683 122.163 122.820 0.043 0.000 1.972 288 A HA -0.321 4.004 4.320 0.008 0.000 0.219 288 A C 1.778 179.413 177.584 0.084 0.000 1.169 288 A CA 2.938 54.999 52.037 0.041 0.000 0.635 288 A CB -0.969 18.055 19.000 0.040 0.000 0.810 288 A HN 0.046 8.223 8.150 0.045 0.000 0.446 289 Y N 0.196 120.485 120.300 -0.019 0.000 2.145 289 Y HA -0.502 4.038 4.550 -0.016 0.000 0.286 289 Y C 1.258 177.146 175.900 -0.021 0.000 1.145 289 Y CA 1.874 59.964 58.100 -0.017 0.000 1.148 289 Y CB -0.395 38.059 38.460 -0.011 0.000 0.981 289 Y HN -0.136 8.276 8.280 0.221 0.000 0.507 290 A N -1.057 121.625 122.820 -0.229 0.000 1.883 290 A HA -0.462 3.591 4.320 -0.444 0.000 0.217 290 A C 1.812 179.289 177.584 -0.178 0.000 1.186 290 A CA 3.081 54.953 52.037 -0.275 0.000 0.624 290 A CB -0.740 18.166 19.000 -0.157 0.000 0.822 290 A HN -0.280 7.770 8.150 -0.056 0.066 0.444 291 M N -1.056 118.479 119.600 -0.108 0.000 2.065 291 M HA -0.454 3.958 4.480 -0.113 0.000 0.259 291 M C 2.440 178.674 176.300 -0.111 0.000 1.071 291 M CA 3.926 59.165 55.300 -0.102 0.000 1.109 291 M CB -0.049 32.505 32.600 -0.077 0.000 1.313 291 M HN 0.200 8.446 8.290 -0.074 0.000 0.408 292 Q N -0.778 118.980 119.800 -0.069 0.000 2.112 292 Q HA -0.337 3.964 4.340 -0.064 0.000 0.206 292 Q C 2.324 178.291 176.000 -0.055 0.000 0.987 292 Q CA 2.986 58.764 55.803 -0.043 0.000 0.858 292 Q CB -0.422 28.337 28.738 0.034 0.000 0.905 292 Q HN -0.068 8.180 8.270 -0.036 0.000 0.420 293 M N -1.208 118.334 119.600 -0.098 0.000 2.065 293 M HA -0.455 3.995 4.480 -0.049 0.000 0.259 293 M C 2.168 178.419 176.300 -0.082 0.000 1.071 293 M CA 4.449 59.687 55.300 -0.103 0.000 1.109 293 M CB -0.154 32.323 32.600 -0.205 0.000 1.313 293 M HN -0.244 7.960 8.290 -0.144 0.000 0.408 294 S N 0.168 115.806 115.700 -0.104 0.000 2.382 294 S HA -0.290 4.145 4.470 -0.058 0.000 0.228 294 S C 2.413 176.964 174.600 -0.082 0.000 1.027 294 S CA 3.317 61.469 58.200 -0.082 0.000 0.991 294 S CB -0.080 63.066 63.200 -0.089 0.000 0.823 294 S HN -0.523 7.708 8.310 -0.131 0.000 0.469 295 L N 3.027 124.164 121.223 -0.144 0.000 2.017 295 L HA -0.348 3.756 4.340 -0.394 0.000 0.208 295 L C 1.260 178.101 176.870 -0.048 0.000 1.073 295 L CA 3.304 57.989 54.840 -0.258 0.000 0.745 295 L CB -0.332 41.522 42.059 -0.341 0.000 0.894 295 L HN 0.341 8.483 8.230 -0.146 0.000 0.432 296 Q N -1.591 118.211 119.800 0.003 0.000 2.119 296 Q HA -0.289 4.129 4.340 0.131 0.000 0.201 296 Q C 3.005 179.052 176.000 0.079 0.000 0.972 296 Q CA 3.103 58.949 55.803 0.071 0.000 0.847 296 Q CB -0.129 28.635 28.738 0.044 0.000 0.903 296 Q HN 0.191 8.439 8.270 -0.036 0.000 0.433 297 G N -0.253 108.573 108.800 0.043 0.000 2.442 297 G HA2 -0.297 3.686 3.960 0.037 0.000 0.219 297 G HA3 -0.297 3.675 3.960 0.020 0.000 0.219 297 G C 0.345 175.290 174.900 0.075 0.000 1.141 297 G CA 1.233 46.358 45.100 0.042 0.000 0.763 297 G HN 0.007 8.305 8.290 0.012 0.000 0.554 298 A N -0.859 122.032 122.820 0.119 0.000 2.248 298 A HA -0.103 4.299 4.320 0.138 0.000 0.210 298 A C -1.063 176.680 177.584 0.264 0.000 1.174 298 A CA 0.038 52.199 52.037 0.208 0.000 0.750 298 A CB 0.220 19.380 19.000 0.266 0.000 0.780 298 A HN -0.315 7.812 8.150 0.087 0.075 0.478 299 E N -7.593 112.730 120.200 0.205 0.000 3.828 299 E HA -0.464 3.996 4.350 0.087 -0.057 0.329 299 E C -0.494 176.159 176.600 0.088 0.000 0.788 299 E CA 0.954 57.416 56.400 0.102 0.000 1.266 299 E CB -2.807 26.904 29.700 0.020 0.000 1.643 299 E HN -0.338 7.930 8.360 0.183 0.202 0.409 300 F N -1.752 118.198 119.950 0.000 0.000 2.722 300 F HA -0.198 4.329 4.527 0.001 0.000 0.298 300 F C 1.168 176.970 175.800 0.003 0.000 1.175 300 F CA 1.234 59.234 58.000 0.001 0.000 1.462 300 F CB 0.171 39.172 39.000 0.001 0.000 1.111 300 F HN -0.686 7.913 8.300 0.574 0.045 0.592 301 G N -1.846 107.041 108.800 0.144 0.000 2.198 301 G HA2 -0.478 3.520 3.960 0.063 0.000 0.257 301 G HA3 -0.478 3.515 3.960 0.055 0.000 0.257 301 G C -0.509 174.441 174.900 0.082 0.000 1.042 301 G CA 0.214 45.362 45.100 0.081 0.000 0.791 301 G HN 0.045 8.343 8.290 0.143 0.079 0.502 302 Q N -4.237 115.621 119.800 0.097 0.000 2.406 302 Q HA -0.501 4.081 4.340 0.070 -0.201 0.236 302 Q C -1.261 174.782 176.000 0.072 0.000 0.799 302 Q CA 0.788 56.635 55.803 0.073 0.000 1.286 302 Q CB -0.598 28.172 28.738 0.054 0.000 1.615 302 Q HN 0.026 8.368 8.270 0.120 0.000 0.621 303 A N -1.500 121.379 122.820 0.099 0.000 2.429 303 A HA -0.104 4.256 4.320 0.067 0.000 0.242 303 A C -0.221 177.406 177.584 0.072 0.000 1.088 303 A CA 0.795 52.887 52.037 0.093 0.000 0.784 303 A CB 0.542 19.620 19.000 0.131 0.000 1.038 303 A HN -0.618 7.547 8.150 0.134 0.065 0.501 304 E N -0.163 120.070 120.200 0.055 0.000 2.371 304 E HA -0.182 4.180 4.350 0.020 0.000 0.194 304 E C 0.580 177.197 176.600 0.028 0.000 1.012 304 E CA 0.845 57.264 56.400 0.032 0.000 0.860 304 E CB 0.292 30.007 29.700 0.026 0.000 0.811 304 E HN 0.310 8.702 8.360 0.054 0.000 0.502 305 S N 0.602 116.342 115.700 0.068 0.000 2.670 305 S HA -0.069 4.434 4.470 0.056 0.000 0.328 305 S C -0.555 174.063 174.600 0.030 0.000 1.179 305 S CA 0.010 58.262 58.200 0.087 0.000 1.194 305 S CB -0.306 62.989 63.200 0.158 0.000 1.359 305 S HN -0.360 7.960 8.310 0.093 0.045 0.555 306 A N 3.541 126.330 122.820 -0.051 0.000 2.172 306 A HA -0.176 3.969 4.320 -0.291 0.000 0.216 306 A C -0.202 177.282 177.584 -0.166 0.000 1.154 306 A CA 1.388 53.326 52.037 -0.164 0.000 0.701 306 A CB 0.180 19.118 19.000 -0.103 0.000 0.789 306 A HN 0.278 8.415 8.150 -0.022 0.000 0.465 307 D N 0.000 120.399 120.400 -0.001 0.000 6.856 307 D HA 0.000 4.717 4.640 0.128 0.000 0.175 307 D CA 0.000 54.060 54.000 0.100 0.000 0.868 307 D CB 0.000 40.827 40.800 0.044 0.000 0.688 307 D HN 0.000 8.338 8.370 0.040 0.057 0.683