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 1mv4_1_A DATA FIRST_RESID 248 DATA SEQUENCE GCGKSIDDLE DELYAQKLKY KAISEELDHA LKDMTSI 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 248 G HA2 0.000 nan 3.960 nan 0.000 0.244 248 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 248 G C 0.000 174.906 174.900 0.010 0.000 0.946 248 G CA 0.000 45.108 45.100 0.014 0.000 0.502 249 C N -1.034 118.272 119.300 0.010 0.000 0.168 249 C HA -0.334 4.130 4.460 0.007 0.000 0.017 249 C C -0.148 174.845 174.990 0.005 0.000 0.171 249 C CA 1.533 60.555 59.018 0.007 0.000 0.499 249 C CB -0.173 27.571 27.740 0.007 0.000 3.212 249 C HN 0.028 8.265 8.230 0.011 0.000 1.118 250 G N -0.579 108.223 108.800 0.004 0.000 4.683 250 G HA2 0.150 4.112 3.960 0.003 0.000 0.273 250 G HA3 0.150 4.112 3.960 0.003 0.000 0.273 250 G C -1.837 173.065 174.900 0.003 0.000 1.065 250 G CA -0.003 45.099 45.100 0.003 0.000 0.837 250 G HN 0.417 8.710 8.290 0.004 0.000 0.526 251 K N -0.052 120.350 120.400 0.004 0.000 2.774 251 K HA 0.245 4.567 4.320 0.003 0.000 0.242 251 K C -0.895 175.708 176.600 0.005 0.000 1.832 251 K CA 0.295 56.584 56.287 0.004 0.000 1.017 251 K CB 2.122 34.624 32.500 0.004 0.000 2.161 251 K HN -0.018 8.235 8.250 0.005 0.000 0.378 252 S N -1.667 114.036 115.700 0.006 0.000 2.924 252 S HA 0.240 4.714 4.470 0.007 0.000 0.244 252 S C -0.540 174.065 174.600 0.009 0.000 0.842 252 S CA -0.130 58.075 58.200 0.007 0.000 1.086 252 S CB 1.096 64.300 63.200 0.006 0.000 1.295 252 S HN -0.212 8.102 8.310 0.006 0.000 0.500 253 I N 2.679 123.255 120.570 0.010 0.000 2.703 253 I HA -0.197 3.981 4.170 0.013 0.000 0.259 253 I C 0.523 176.651 176.117 0.017 0.000 1.151 253 I CA 1.545 62.853 61.300 0.013 0.000 1.470 253 I CB 0.392 38.400 38.000 0.012 0.000 1.112 253 I HN -0.329 7.886 8.210 0.009 0.000 0.437 254 D N 0.720 121.128 120.400 0.014 0.000 2.137 254 D HA -0.474 4.176 4.640 0.016 0.000 0.189 254 D C 2.130 178.442 176.300 0.019 0.000 0.998 254 D CA 4.250 58.259 54.000 0.014 0.000 0.839 254 D CB -1.137 39.667 40.800 0.008 0.000 0.962 254 D HN -0.563 7.814 8.370 0.011 0.000 0.446 255 D N -0.710 119.699 120.400 0.016 0.000 2.221 255 D HA -0.209 4.442 4.640 0.017 0.000 0.204 255 D C 2.024 178.339 176.300 0.025 0.000 0.982 255 D CA 2.731 56.742 54.000 0.018 0.000 0.857 255 D CB 0.140 40.948 40.800 0.014 0.000 0.934 255 D HN 0.292 8.670 8.370 0.012 0.000 0.475 256 L N -0.232 121.006 121.223 0.025 0.000 1.973 256 L HA -0.402 3.953 4.340 0.025 0.000 0.208 256 L C 1.539 178.436 176.870 0.043 0.000 1.073 256 L CA 3.868 58.725 54.840 0.027 0.000 0.746 256 L CB 0.073 42.145 42.059 0.020 0.000 0.891 256 L HN -0.065 7.997 8.230 0.021 0.180 0.433 257 E N -1.520 118.711 120.200 0.053 0.000 2.130 257 E HA -0.513 3.894 4.350 0.094 0.000 0.196 257 E C 2.490 179.165 176.600 0.125 0.000 0.998 257 E CA 3.481 59.937 56.400 0.093 0.000 0.806 257 E CB -0.524 29.230 29.700 0.089 0.000 0.738 257 E HN 0.211 8.596 8.360 0.042 0.000 0.459 258 D N -0.237 120.208 120.400 0.075 0.000 2.075 258 D HA -0.227 4.452 4.640 0.065 0.000 0.196 258 D C 2.248 178.599 176.300 0.084 0.000 0.985 258 D CA 3.367 57.407 54.000 0.066 0.000 0.834 258 D CB 0.076 40.895 40.800 0.031 0.000 0.987 258 D HN 0.005 8.398 8.370 0.051 0.008 0.452 259 E N 0.309 120.544 120.200 0.059 0.000 2.160 259 E HA -0.278 4.103 4.350 0.052 0.000 0.195 259 E C 2.653 179.290 176.600 0.061 0.000 0.991 259 E CA 2.567 58.999 56.400 0.053 0.000 0.810 259 E CB -0.183 29.539 29.700 0.036 0.000 0.742 259 E HN -0.058 8.216 8.360 0.046 0.114 0.466 260 L N 1.128 122.391 121.223 0.067 0.000 1.937 260 L HA -0.374 3.975 4.340 0.015 0.000 0.213 260 L C 1.580 178.484 176.870 0.056 0.000 1.077 260 L CA 3.930 58.795 54.840 0.041 0.000 0.758 260 L CB -0.378 41.697 42.059 0.026 0.000 0.888 260 L HN 0.543 8.600 8.230 0.072 0.216 0.433 261 Y N -1.830 118.467 120.300 -0.005 0.000 2.181 261 Y HA -0.583 3.961 4.550 -0.010 0.000 0.284 261 Y C 1.920 177.824 175.900 0.007 0.000 1.179 261 Y CA 4.033 62.131 58.100 -0.003 0.000 1.179 261 Y CB -0.456 38.003 38.460 -0.002 0.000 0.973 261 Y HN -0.043 8.398 8.280 0.268 0.000 0.519 262 A N -2.712 120.222 122.820 0.189 0.000 1.873 262 A HA -0.450 3.949 4.320 0.131 0.000 0.215 262 A C 1.898 179.539 177.584 0.094 0.000 1.186 262 A CA 3.349 55.459 52.037 0.122 0.000 0.616 262 A CB -0.775 18.276 19.000 0.085 0.000 0.823 262 A HN 0.557 8.803 8.150 0.177 0.010 0.442 263 Q N -2.037 117.808 119.800 0.075 0.000 2.226 263 Q HA -0.316 4.073 4.340 0.082 0.000 0.204 263 Q C 2.827 178.881 176.000 0.090 0.000 0.975 263 Q CA 3.367 59.214 55.803 0.073 0.000 0.866 263 Q CB -0.308 28.459 28.738 0.049 0.000 0.915 263 Q HN 0.219 8.327 8.270 0.071 0.204 0.440 264 K N 0.341 120.763 120.400 0.038 0.000 1.980 264 K HA -0.242 4.047 4.320 -0.052 0.000 0.208 264 K C 2.329 178.989 176.600 0.101 0.000 1.043 264 K CA 2.860 59.145 56.287 -0.004 0.000 0.938 264 K CB -0.181 32.239 32.500 -0.134 0.000 0.724 264 K HN -0.107 8.013 8.250 0.029 0.146 0.438 265 L N -1.543 119.739 121.223 0.098 0.000 2.191 265 L HA -0.304 4.097 4.340 0.102 0.000 0.212 265 L C 2.447 179.378 176.870 0.102 0.000 1.103 265 L CA 3.102 58.006 54.840 0.106 0.000 0.769 265 L CB -0.264 41.861 42.059 0.111 0.000 0.908 265 L HN -0.089 8.202 8.230 0.103 0.000 0.438 266 K N -0.455 120.010 120.400 0.108 0.000 2.186 266 K HA -0.223 4.132 4.320 0.059 0.000 0.202 266 K C 1.928 178.588 176.600 0.101 0.000 1.052 266 K CA 2.160 58.499 56.287 0.085 0.000 0.965 266 K CB -0.334 32.209 32.500 0.073 0.000 0.746 266 K HN 0.402 8.500 8.250 0.112 0.219 0.457 267 Y N 0.605 120.906 120.300 0.002 0.000 2.242 267 Y HA -0.328 4.222 4.550 -0.001 0.000 0.291 267 Y C 1.597 177.495 175.900 -0.004 0.000 1.137 267 Y CA 3.491 61.589 58.100 -0.003 0.000 1.181 267 Y CB 0.174 38.628 38.460 -0.010 0.000 0.989 267 Y HN -0.125 8.096 8.280 0.268 0.220 0.527 268 K N -1.219 119.312 120.400 0.218 0.000 2.186 268 K HA -0.297 4.001 4.320 -0.037 0.000 0.202 268 K C 1.231 177.825 176.600 -0.010 0.000 1.052 268 K CA 2.318 58.661 56.287 0.092 0.000 0.965 268 K CB -0.013 32.599 32.500 0.185 0.000 0.746 268 K HN -0.076 8.357 8.250 0.305 0.000 0.457 269 A N -0.509 122.319 122.820 0.013 0.000 1.968 269 A HA -0.141 4.168 4.320 -0.019 0.000 0.217 269 A C 2.154 179.717 177.584 -0.035 0.000 1.169 269 A CA 2.778 54.809 52.037 -0.009 0.000 0.638 269 A CB -0.640 18.368 19.000 0.013 0.000 0.812 269 A HN -0.120 7.882 8.150 0.055 0.181 0.446 270 I N -1.127 119.412 120.570 -0.053 0.000 2.339 270 I HA -0.286 3.859 4.170 -0.041 0.000 0.245 270 I C 1.396 177.449 176.117 -0.107 0.000 1.096 270 I CA 2.637 63.896 61.300 -0.069 0.000 1.408 270 I CB 0.498 38.458 38.000 -0.066 0.000 1.092 270 I HN 0.290 8.262 8.210 -0.049 0.208 0.423 271 S N 0.071 115.656 115.700 -0.191 0.000 2.359 271 S HA -0.387 3.967 4.470 -0.193 0.000 0.224 271 S C 1.982 176.523 174.600 -0.098 0.000 1.035 271 S CA 3.580 61.658 58.200 -0.203 0.000 1.018 271 S CB -0.547 62.453 63.200 -0.334 0.000 0.876 271 S HN -0.287 7.762 8.310 -0.253 0.109 0.448 272 E N 1.549 121.702 120.200 -0.079 0.000 2.028 272 E HA -0.332 4.002 4.350 -0.026 0.000 0.190 272 E C 1.583 178.173 176.600 -0.017 0.000 0.984 272 E CA 3.403 59.772 56.400 -0.051 0.000 0.800 272 E CB 0.015 29.665 29.700 -0.083 0.000 0.758 272 E HN -0.172 8.134 8.360 -0.090 0.000 0.448 273 E N 0.172 120.354 120.200 -0.029 0.000 2.209 273 E HA -0.331 4.030 4.350 0.020 0.000 0.196 273 E C 2.332 178.951 176.600 0.032 0.000 0.993 273 E CA 2.675 59.079 56.400 0.006 0.000 0.819 273 E CB -0.053 29.642 29.700 -0.008 0.000 0.745 273 E HN -0.331 7.888 8.360 -0.046 0.113 0.477 274 L N -0.117 121.108 121.223 0.004 0.000 1.993 274 L HA -0.330 4.012 4.340 0.003 0.000 0.206 274 L C 1.461 178.345 176.870 0.023 0.000 1.074 274 L CA 3.260 58.100 54.840 0.000 0.000 0.746 274 L CB -0.016 42.024 42.059 -0.032 0.000 0.896 274 L HN 0.222 8.210 8.230 -0.023 0.228 0.435 275 D N -1.257 119.160 120.400 0.028 0.000 2.133 275 D HA -0.383 4.265 4.640 0.014 0.000 0.195 275 D C 2.578 178.922 176.300 0.074 0.000 0.997 275 D CA 3.928 57.953 54.000 0.043 0.000 0.840 275 D CB -0.161 40.673 40.800 0.056 0.000 0.947 275 D HN -0.269 8.106 8.370 0.009 0.000 0.452 276 H N -0.932 118.126 119.070 -0.021 0.000 2.428 276 H HA -0.134 4.414 4.556 -0.013 0.000 0.296 276 H C 2.004 177.324 175.328 -0.013 0.000 1.062 276 H CA 2.856 58.895 56.048 -0.015 0.000 1.350 276 H CB 0.623 30.377 29.762 -0.013 0.000 1.403 276 H HN 0.494 8.791 8.280 0.213 0.112 0.533 277 A N -0.055 122.816 122.820 0.084 0.000 1.933 277 A HA -0.236 4.107 4.320 0.040 0.000 0.218 277 A C 2.118 179.703 177.584 0.002 0.000 1.175 277 A CA 2.976 55.033 52.037 0.035 0.000 0.628 277 A CB -0.722 18.293 19.000 0.025 0.000 0.814 277 A HN 0.140 8.108 8.150 0.093 0.238 0.444 278 L N -1.688 119.531 121.223 -0.006 0.000 2.168 278 L HA -0.277 4.053 4.340 -0.017 0.000 0.203 278 L C 1.428 178.272 176.870 -0.045 0.000 1.078 278 L CA 2.838 57.666 54.840 -0.021 0.000 0.780 278 L CB 0.258 42.307 42.059 -0.016 0.000 0.939 278 L HN 0.123 8.255 8.230 0.005 0.101 0.451 279 K N 0.111 120.468 120.400 -0.073 0.000 2.103 279 K HA -0.378 3.887 4.320 -0.091 0.000 0.207 279 K C 1.637 178.158 176.600 -0.132 0.000 1.048 279 K CA 3.224 59.435 56.287 -0.126 0.000 0.930 279 K CB -0.369 31.999 32.500 -0.220 0.000 0.716 279 K HN 0.185 8.282 8.250 -0.059 0.118 0.444 280 D N -2.667 117.661 120.400 -0.120 0.000 2.183 280 D HA -0.144 4.433 4.640 -0.105 0.000 0.203 280 D C 1.032 177.303 176.300 -0.048 0.000 0.969 280 D CA 2.009 55.959 54.000 -0.083 0.000 0.842 280 D CB 0.374 41.148 40.800 -0.044 0.000 0.957 280 D HN -0.001 8.189 8.370 -0.103 0.118 0.484 281 M N -1.145 118.433 119.600 -0.038 0.000 2.134 281 M HA -0.150 4.317 4.480 -0.021 0.000 0.262 281 M C -0.181 176.103 176.300 -0.027 0.000 1.076 281 M CA 0.928 56.213 55.300 -0.025 0.000 1.143 281 M CB 1.251 33.840 32.600 -0.018 0.000 1.346 281 M HN -0.637 7.488 8.290 -0.040 0.141 0.421 282 T N -1.507 113.027 114.554 -0.032 0.000 0.541 282 T HA -0.301 4.030 4.350 -0.031 0.000 0.774 282 T C -0.905 173.783 174.700 -0.021 0.000 0.992 282 T CA 1.218 63.300 62.100 -0.030 0.000 4.077 282 T CB 0.915 69.763 68.868 -0.034 0.000 2.303 282 T HN 0.115 8.211 8.240 -0.037 0.122 0.398 283 S N 2.160 117.849 115.700 -0.018 0.000 2.808 283 S HA -0.089 4.373 4.470 -0.013 0.000 0.342 283 S C -0.173 174.420 174.600 -0.013 0.000 1.154 283 S CA 0.519 58.711 58.200 -0.014 0.000 1.476 283 S CB -0.285 62.907 63.200 -0.013 0.000 1.290 283 S HN 0.018 8.316 8.310 -0.020 0.000 0.582 284 I N 0.000 120.563 120.570 -0.012 0.000 2.984 284 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 284 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 284 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 284 I HN 0.000 8.203 8.210 -0.012 0.000 0.494