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_B 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 3.955 3.960 -0.008 0.000 0.244 248 G C 0.000 174.895 174.900 -0.009 0.000 0.946 248 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 249 C N -1.252 118.042 119.300 -0.009 0.000 3.030 249 C HA 0.520 4.975 4.460 -0.008 0.000 0.232 249 C C 0.595 175.581 174.990 -0.007 0.000 2.248 249 C CA 0.082 59.095 59.018 -0.009 0.000 1.528 249 C CB 1.065 28.799 27.740 -0.011 0.000 1.255 249 C HN 0.584 8.809 8.230 -0.010 0.000 0.775 250 G N -1.960 106.835 108.800 -0.008 0.000 3.755 250 G HA2 0.119 4.076 3.960 -0.006 0.000 0.180 250 G HA3 0.119 4.076 3.960 -0.006 0.000 0.180 250 G C -0.079 174.818 174.900 -0.006 0.000 1.374 250 G CA 0.399 45.496 45.100 -0.006 0.000 0.860 250 G HN -0.037 8.248 8.290 -0.009 0.000 0.743 251 K N -0.921 119.475 120.400 -0.007 0.000 2.836 251 K HA 0.315 4.631 4.320 -0.007 0.000 0.269 251 K C -1.028 175.567 176.600 -0.009 0.000 2.221 251 K CA 0.083 56.366 56.287 -0.007 0.000 1.199 251 K CB 1.447 33.943 32.500 -0.006 0.000 2.572 251 K HN -0.301 7.944 8.250 -0.009 0.000 0.395 252 S N 0.300 115.994 115.700 -0.010 0.000 2.259 252 S HA 0.227 4.688 4.470 -0.013 0.000 0.181 252 S C -0.589 174.002 174.600 -0.015 0.000 1.589 252 S CA -0.472 57.721 58.200 -0.012 0.000 1.234 252 S CB 0.124 63.318 63.200 -0.011 0.000 1.119 252 S HN 0.100 8.404 8.310 -0.009 0.000 0.458 253 I N 2.721 123.280 120.570 -0.017 0.000 2.480 253 I HA -0.294 3.866 4.170 -0.017 0.000 0.251 253 I C 0.721 176.820 176.117 -0.031 0.000 1.124 253 I CA 1.163 62.451 61.300 -0.021 0.000 1.444 253 I CB 0.495 38.483 38.000 -0.019 0.000 1.098 253 I HN 0.264 8.464 8.210 -0.017 0.000 0.428 254 D N 0.768 121.147 120.400 -0.034 0.000 2.156 254 D HA -0.409 4.195 4.640 -0.060 0.000 0.190 254 D C 1.761 178.032 176.300 -0.049 0.000 0.998 254 D CA 4.328 58.299 54.000 -0.047 0.000 0.842 254 D CB -0.613 40.163 40.800 -0.040 0.000 0.974 254 D HN 0.169 8.522 8.370 -0.029 0.000 0.447 255 D N -1.546 118.834 120.400 -0.033 0.000 2.271 255 D HA -0.218 4.404 4.640 -0.029 0.000 0.207 255 D C 2.164 178.451 176.300 -0.022 0.000 0.983 255 D CA 2.609 56.594 54.000 -0.025 0.000 0.878 255 D CB -0.126 40.664 40.800 -0.015 0.000 0.920 255 D HN 0.167 8.521 8.370 -0.027 0.000 0.479 256 L N -0.375 120.834 121.223 -0.023 0.000 1.973 256 L HA -0.383 3.954 4.340 -0.005 0.000 0.208 256 L C 1.432 178.293 176.870 -0.014 0.000 1.073 256 L CA 3.342 58.174 54.840 -0.014 0.000 0.746 256 L CB -0.030 42.021 42.059 -0.013 0.000 0.891 256 L HN -0.765 7.332 8.230 -0.026 0.117 0.433 257 E N -1.924 118.249 120.200 -0.045 0.000 2.130 257 E HA -0.510 3.832 4.350 -0.014 0.000 0.196 257 E C 2.482 179.017 176.600 -0.107 0.000 0.998 257 E CA 3.461 59.809 56.400 -0.086 0.000 0.806 257 E CB -0.680 28.911 29.700 -0.181 0.000 0.738 257 E HN -0.108 8.220 8.360 -0.054 0.000 0.459 258 D N 0.076 120.420 120.400 -0.092 0.000 2.081 258 D HA -0.238 4.338 4.640 -0.107 0.000 0.194 258 D C 2.053 178.372 176.300 0.032 0.000 0.986 258 D CA 3.312 57.280 54.000 -0.054 0.000 0.837 258 D CB -0.005 40.770 40.800 -0.041 0.000 0.985 258 D HN -0.239 7.997 8.370 -0.082 0.084 0.448 259 E N 0.442 120.657 120.200 0.023 0.000 2.171 259 E HA -0.339 4.037 4.350 0.042 0.000 0.197 259 E C 2.707 179.346 176.600 0.065 0.000 0.997 259 E CA 2.816 59.239 56.400 0.039 0.000 0.810 259 E CB 0.062 29.775 29.700 0.022 0.000 0.738 259 E HN -0.210 8.049 8.360 0.004 0.104 0.467 260 L N 0.504 121.773 121.223 0.077 0.000 1.948 260 L HA -0.379 3.997 4.340 0.061 0.000 0.212 260 L C 1.742 178.719 176.870 0.179 0.000 1.074 260 L CA 3.734 58.638 54.840 0.105 0.000 0.753 260 L CB -0.396 41.727 42.059 0.107 0.000 0.888 260 L HN 0.473 8.525 8.230 0.055 0.211 0.432 261 Y N -1.942 118.359 120.300 0.001 0.000 2.096 261 Y HA -0.581 3.975 4.550 0.010 0.000 0.278 261 Y C 2.053 177.965 175.900 0.020 0.000 1.192 261 Y CA 3.307 61.413 58.100 0.010 0.000 1.143 261 Y CB -1.030 37.436 38.460 0.009 0.000 0.963 261 Y HN 0.359 8.776 8.280 0.409 0.109 0.505 262 A N -2.941 119.991 122.820 0.187 0.000 1.883 262 A HA -0.436 3.945 4.320 0.101 0.000 0.217 262 A C 2.397 180.030 177.584 0.081 0.000 1.186 262 A CA 3.217 55.319 52.037 0.108 0.000 0.624 262 A CB -0.987 18.064 19.000 0.085 0.000 0.822 262 A HN 0.066 8.342 8.150 0.200 -0.006 0.444 263 Q N -2.378 117.469 119.800 0.079 0.000 2.226 263 Q HA -0.292 4.092 4.340 0.072 0.000 0.204 263 Q C 2.754 178.807 176.000 0.088 0.000 0.975 263 Q CA 2.926 58.770 55.803 0.069 0.000 0.866 263 Q CB -0.446 28.317 28.738 0.042 0.000 0.915 263 Q HN -0.108 8.023 8.270 0.085 0.190 0.440 264 K N 0.311 120.750 120.400 0.065 0.000 1.984 264 K HA -0.275 4.104 4.320 0.098 0.000 0.209 264 K C 2.434 179.095 176.600 0.102 0.000 1.046 264 K CA 2.847 59.173 56.287 0.066 0.000 0.934 264 K CB -0.292 32.185 32.500 -0.039 0.000 0.717 264 K HN -0.001 8.125 8.250 0.061 0.161 0.438 265 L N -1.774 119.475 121.223 0.043 0.000 2.187 265 L HA -0.338 4.015 4.340 0.020 0.000 0.213 265 L C 2.279 179.180 176.870 0.052 0.000 1.100 265 L CA 3.440 58.300 54.840 0.033 0.000 0.765 265 L CB -0.438 41.632 42.059 0.018 0.000 0.904 265 L HN -0.090 8.154 8.230 0.025 0.000 0.437 266 K N -0.561 119.885 120.400 0.077 0.000 2.228 266 K HA -0.251 4.098 4.320 0.048 0.000 0.202 266 K C 2.148 178.810 176.600 0.103 0.000 1.051 266 K CA 2.591 58.923 56.287 0.075 0.000 0.960 266 K CB -0.201 32.343 32.500 0.073 0.000 0.743 266 K HN -0.102 8.078 8.250 0.085 0.120 0.458 267 Y N 0.422 120.721 120.300 -0.002 0.000 2.395 267 Y HA -0.257 4.293 4.550 -0.000 0.000 0.293 267 Y C 1.551 177.447 175.900 -0.006 0.000 1.123 267 Y CA 2.784 60.882 58.100 -0.004 0.000 1.227 267 Y CB 0.242 38.698 38.460 -0.007 0.000 1.012 267 Y HN -0.086 8.103 8.280 0.246 0.238 0.552 268 K N 0.047 120.420 120.400 -0.044 0.000 2.166 268 K HA -0.265 3.896 4.320 -0.266 0.000 0.201 268 K C 1.661 178.206 176.600 -0.090 0.000 1.052 268 K CA 2.641 58.856 56.287 -0.121 0.000 0.969 268 K CB -0.011 32.475 32.500 -0.024 0.000 0.761 268 K HN 0.177 8.365 8.250 0.080 0.110 0.459 269 A N -0.701 122.097 122.820 -0.037 0.000 1.968 269 A HA -0.153 4.160 4.320 -0.012 0.000 0.217 269 A C 2.085 179.652 177.584 -0.029 0.000 1.169 269 A CA 2.814 54.840 52.037 -0.018 0.000 0.638 269 A CB -0.649 18.353 19.000 0.002 0.000 0.812 269 A HN -0.085 7.956 8.150 -0.008 0.104 0.446 270 I N -1.367 119.174 120.570 -0.049 0.000 2.277 270 I HA -0.343 3.813 4.170 -0.023 0.000 0.243 270 I C 1.234 177.292 176.117 -0.097 0.000 1.094 270 I CA 2.568 63.838 61.300 -0.050 0.000 1.393 270 I CB 0.376 38.363 38.000 -0.022 0.000 1.078 270 I HN -0.170 7.900 8.210 -0.050 0.110 0.417 271 S N -0.083 115.494 115.700 -0.204 0.000 2.383 271 S HA -0.460 3.885 4.470 -0.209 0.000 0.229 271 S C 2.000 176.511 174.600 -0.147 0.000 1.030 271 S CA 3.687 61.739 58.200 -0.246 0.000 1.002 271 S CB -0.322 62.606 63.200 -0.452 0.000 0.829 271 S HN -0.223 7.806 8.310 -0.276 0.116 0.467 272 E N 1.382 121.521 120.200 -0.101 0.000 2.016 272 E HA -0.247 4.054 4.350 -0.083 0.000 0.190 272 E C 1.661 178.291 176.600 0.049 0.000 0.985 272 E CA 3.301 59.686 56.400 -0.025 0.000 0.802 272 E CB 0.005 29.727 29.700 0.036 0.000 0.762 272 E HN -0.274 7.913 8.360 -0.107 0.109 0.448 273 E N -0.048 120.179 120.200 0.044 0.000 2.267 273 E HA -0.322 4.091 4.350 0.106 0.000 0.197 273 E C 2.478 179.103 176.600 0.041 0.000 0.998 273 E CA 2.995 59.430 56.400 0.058 0.000 0.830 273 E CB -0.119 29.593 29.700 0.021 0.000 0.751 273 E HN -0.414 7.845 8.360 0.012 0.108 0.491 274 L N -0.213 121.008 121.223 -0.003 0.000 2.022 274 L HA -0.325 4.012 4.340 -0.004 0.000 0.204 274 L C 1.385 178.242 176.870 -0.023 0.000 1.076 274 L CA 3.506 58.335 54.840 -0.018 0.000 0.749 274 L CB 0.087 42.120 42.059 -0.043 0.000 0.903 274 L HN 0.081 8.068 8.230 -0.028 0.226 0.439 275 D N -1.279 119.081 120.400 -0.066 0.000 2.133 275 D HA -0.358 4.232 4.640 -0.083 0.000 0.195 275 D C 2.637 178.878 176.300 -0.097 0.000 0.997 275 D CA 3.860 57.794 54.000 -0.111 0.000 0.840 275 D CB -0.123 40.561 40.800 -0.194 0.000 0.947 275 D HN -0.237 8.082 8.370 -0.085 0.000 0.452 276 H N -1.163 117.888 119.070 -0.032 0.000 2.428 276 H HA -0.118 4.425 4.556 -0.023 0.000 0.296 276 H C 2.110 177.426 175.328 -0.020 0.000 1.062 276 H CA 3.125 59.158 56.048 -0.025 0.000 1.350 276 H CB -0.046 29.700 29.762 -0.025 0.000 1.403 276 H HN 0.584 8.760 8.280 0.017 0.114 0.533 277 A N -0.280 122.598 122.820 0.097 0.000 1.940 277 A HA -0.213 4.136 4.320 0.050 0.000 0.219 277 A C 2.024 179.627 177.584 0.032 0.000 1.176 277 A CA 2.906 54.972 52.037 0.049 0.000 0.631 277 A CB -0.791 18.225 19.000 0.027 0.000 0.814 277 A HN -0.081 7.891 8.150 0.082 0.227 0.446 278 L N -3.146 118.089 121.223 0.019 0.000 2.202 278 L HA -0.215 4.130 4.340 0.008 0.000 0.205 278 L C 2.429 179.306 176.870 0.012 0.000 1.083 278 L CA 1.938 56.782 54.840 0.006 0.000 0.790 278 L CB 0.183 42.237 42.059 -0.009 0.000 0.942 278 L HN -0.134 7.997 8.230 0.012 0.106 0.452 279 K N -0.061 120.350 120.400 0.018 0.000 2.147 279 K HA -0.319 4.005 4.320 0.008 0.000 0.205 279 K C 2.691 179.321 176.600 0.051 0.000 1.049 279 K CA 3.239 59.544 56.287 0.030 0.000 0.936 279 K CB -0.308 32.210 32.500 0.030 0.000 0.722 279 K HN 0.357 8.422 8.250 0.014 0.193 0.446 280 D N -0.208 120.230 120.400 0.063 0.000 2.178 280 D HA -0.203 4.465 4.640 0.047 0.000 0.201 280 D C 1.206 177.520 176.300 0.024 0.000 0.980 280 D CA 2.679 56.705 54.000 0.043 0.000 0.842 280 D CB 0.217 41.037 40.800 0.034 0.000 0.948 280 D HN 0.311 8.609 8.370 0.075 0.116 0.472 281 M N -3.308 116.304 119.600 0.019 0.000 2.556 281 M HA 0.047 4.533 4.480 0.010 0.000 0.245 281 M C -0.961 175.345 176.300 0.009 0.000 1.128 281 M CA -0.278 55.029 55.300 0.011 0.000 1.069 281 M CB 1.001 33.605 32.600 0.008 0.000 1.469 281 M HN -0.598 7.570 8.290 0.022 0.134 0.494 282 T N -1.191 113.370 114.554 0.011 0.000 0.541 282 T HA -0.310 4.077 4.350 0.007 -0.033 0.774 282 T C -0.561 174.140 174.700 0.002 0.000 0.992 282 T CA 1.499 63.603 62.100 0.007 0.000 4.077 282 T CB 0.468 69.340 68.868 0.007 0.000 2.303 282 T HN -0.501 7.535 8.240 0.017 0.214 0.398 283 S N 3.207 118.907 115.700 -0.001 0.000 3.072 283 S HA 0.093 4.562 4.470 -0.003 0.000 0.306 283 S C -0.196 174.403 174.600 -0.001 0.000 1.207 283 S CA -0.440 57.758 58.200 -0.003 0.000 1.008 283 S CB -0.985 62.212 63.200 -0.005 0.000 1.390 283 S HN 0.034 8.344 8.310 -0.001 0.000 0.523 284 I N 0.000 120.570 120.570 -0.001 0.000 2.984 284 I HA 0.000 4.170 4.170 0.000 0.000 0.288 284 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 284 I CB 0.000 38.000 38.000 0.000 0.000 1.214 284 I HN 0.000 8.210 8.210 -0.000 0.000 0.494