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 2w49_1_W DATA FIRST_RESID 239 DATA SEQUENCE VTKLEKSIDD LEDELYAQKL KYKAISEELD HALNDMTSI 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 239 V HA 0.000 nan 4.120 nan 0.000 0.244 239 V C 0.000 176.092 176.094 -0.003 0.000 1.182 239 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 239 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 240 T N -1.456 113.096 114.554 -0.003 0.000 2.788 240 T HA -0.202 4.148 4.350 0.000 0.000 0.268 240 T C 1.741 176.440 174.700 -0.003 0.000 1.044 240 T CA 2.021 64.119 62.100 -0.003 0.000 1.139 240 T CB -0.415 68.452 68.868 -0.002 0.000 0.867 240 T HN 0.511 nan 8.240 nan 0.000 0.454 241 K N 0.773 121.171 120.400 -0.003 0.000 2.009 241 K HA 0.018 4.338 4.320 0.000 0.000 0.210 241 K C 2.346 178.944 176.600 -0.004 0.000 1.049 241 K CA 1.459 57.744 56.287 -0.003 0.000 0.929 241 K CB -0.431 32.067 32.500 -0.002 0.000 0.714 241 K HN 0.357 nan 8.250 nan 0.000 0.440 242 L N 0.489 121.709 121.223 -0.004 0.000 2.093 242 L HA -0.165 4.175 4.340 0.000 0.000 0.208 242 L C 2.434 179.300 176.870 -0.007 0.000 1.085 242 L CA 1.157 55.994 54.840 -0.005 0.000 0.755 242 L CB -0.292 41.764 42.059 -0.005 0.000 0.904 242 L HN 0.280 nan 8.230 nan 0.000 0.435 243 E N 0.334 120.530 120.200 -0.006 0.000 2.077 243 E HA -0.267 4.083 4.350 0.000 0.000 0.193 243 E C 2.225 178.820 176.600 -0.008 0.000 0.989 243 E CA 1.182 57.578 56.400 -0.007 0.000 0.800 243 E CB 0.119 29.816 29.700 -0.006 0.000 0.746 243 E HN 0.265 nan 8.360 nan 0.000 0.452 244 K N -0.088 120.308 120.400 -0.006 0.000 2.032 244 K HA -0.125 4.195 4.320 0.000 0.000 0.209 244 K C 2.199 178.795 176.600 -0.007 0.000 1.048 244 K CA 1.632 57.916 56.287 -0.005 0.000 0.927 244 K CB -0.009 32.489 32.500 -0.004 0.000 0.712 244 K HN -0.005 nan 8.250 nan 0.000 0.441 245 S N 0.994 116.690 115.700 -0.007 0.000 2.402 245 S HA -0.109 4.361 4.470 0.000 0.000 0.229 245 S C 1.778 176.372 174.600 -0.012 0.000 1.021 245 S CA 0.953 59.148 58.200 -0.008 0.000 0.974 245 S CB -0.150 63.046 63.200 -0.006 0.000 0.800 245 S HN 0.345 nan 8.310 nan 0.000 0.484 246 I N 2.335 122.897 120.570 -0.014 0.000 2.252 246 I HA -0.242 3.928 4.170 0.000 0.000 0.245 246 I C 2.105 178.207 176.117 -0.025 0.000 1.102 246 I CA 1.907 63.195 61.300 -0.020 0.000 1.385 246 I CB -0.277 37.711 38.000 -0.020 0.000 1.064 246 I HN 0.295 nan 8.210 nan 0.000 0.414 247 D N 0.689 121.078 120.400 -0.019 0.000 2.117 247 D HA -0.300 4.340 4.640 0.000 0.000 0.197 247 D C 1.729 178.019 176.300 -0.018 0.000 0.987 247 D CA 1.702 55.691 54.000 -0.019 0.000 0.829 247 D CB -0.694 40.099 40.800 -0.011 0.000 0.961 247 D HN 0.566 nan 8.370 nan 0.000 0.460 248 D N 0.987 121.380 120.400 -0.013 0.000 2.097 248 D HA -0.206 4.434 4.640 0.000 0.000 0.195 248 D C 2.180 178.471 176.300 -0.014 0.000 0.989 248 D CA 1.016 55.010 54.000 -0.010 0.000 0.827 248 D CB -0.846 39.951 40.800 -0.006 0.000 0.966 248 D HN 0.379 nan 8.370 nan 0.000 0.456 249 L N -0.020 121.192 121.223 -0.018 0.000 2.046 249 L HA -0.106 4.234 4.340 0.000 0.000 0.208 249 L C 2.837 179.682 176.870 -0.042 0.000 1.077 249 L CA 1.614 56.440 54.840 -0.023 0.000 0.747 249 L CB -0.588 41.458 42.059 -0.021 0.000 0.896 249 L HN 0.089 nan 8.230 nan 0.000 0.432 250 E N -0.129 120.034 120.200 -0.061 0.000 2.153 250 E HA -0.258 4.092 4.350 0.000 0.000 0.194 250 E C 1.629 178.165 176.600 -0.107 0.000 0.988 250 E CA 1.275 57.607 56.400 -0.113 0.000 0.811 250 E CB 0.150 29.783 29.700 -0.111 0.000 0.746 250 E HN 0.366 nan 8.360 nan 0.000 0.466 251 D N 0.213 120.587 120.400 -0.044 0.000 2.137 251 D HA -0.107 4.533 4.640 0.000 0.000 0.202 251 D C 1.578 177.886 176.300 0.013 0.000 0.970 251 D CA 0.664 54.663 54.000 -0.002 0.000 0.837 251 D CB -0.022 40.782 40.800 0.008 0.000 0.981 251 D HN 0.166 nan 8.370 nan 0.000 0.475 252 E N -0.086 120.114 120.200 0.001 0.000 2.219 252 E HA -0.174 4.176 4.350 0.000 0.000 0.198 252 E C 2.144 178.751 176.600 0.012 0.000 0.998 252 E CA 0.407 56.810 56.400 0.006 0.000 0.818 252 E CB 0.033 29.734 29.700 0.001 0.000 0.741 252 E HN 0.312 nan 8.360 nan 0.000 0.477 253 L N -0.447 120.775 121.223 -0.002 0.000 1.988 253 L HA -0.205 4.135 4.340 0.000 0.000 0.207 253 L C 2.339 179.268 176.870 0.097 0.000 1.071 253 L CA 1.170 56.012 54.840 0.003 0.000 0.744 253 L CB -0.574 41.430 42.059 -0.091 0.000 0.893 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 Y N 0.278 120.572 120.300 -0.011 0.000 2.333 254 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 254 Y C 2.556 178.438 175.900 -0.031 0.000 1.144 254 Y CA 0.467 58.557 58.100 -0.017 0.000 1.228 254 Y CB -0.989 37.463 38.460 -0.013 0.000 0.985 254 Y HN 0.154 nan 8.280 nan 0.000 0.542 255 A N -0.384 122.510 122.820 0.123 0.000 1.858 255 A HA -0.279 4.041 4.320 0.000 0.000 0.216 255 A C 2.255 179.833 177.584 -0.010 0.000 1.190 255 A CA 1.934 53.991 52.037 0.034 0.000 0.617 255 A CB -0.823 18.187 19.000 0.016 0.000 0.827 255 A HN 0.463 nan 8.150 nan 0.000 0.443 256 Q N -0.682 119.113 119.800 -0.009 0.000 1.993 256 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 256 Q C 2.204 178.157 176.000 -0.078 0.000 0.984 256 Q CA 2.096 57.858 55.803 -0.068 0.000 0.837 256 Q CB -0.187 28.542 28.738 -0.014 0.000 0.902 256 Q HN 0.642 nan 8.270 nan 0.000 0.423 257 K N -0.064 120.357 120.400 0.035 0.000 2.127 257 K HA -0.206 4.114 4.320 0.000 0.000 0.208 257 K C 1.860 178.459 176.600 -0.002 0.000 1.047 257 K CA 1.357 57.684 56.287 0.067 0.000 0.927 257 K CB -0.071 32.550 32.500 0.202 0.000 0.716 257 K HN 0.230 nan 8.250 nan 0.000 0.450 258 L N -0.013 121.194 121.223 -0.026 0.000 2.127 258 L HA -0.067 4.273 4.340 0.000 0.000 0.203 258 L C 2.502 179.310 176.870 -0.104 0.000 1.080 258 L CA 0.823 55.621 54.840 -0.069 0.000 0.768 258 L CB -0.370 41.645 42.059 -0.073 0.000 0.924 258 L HN 0.165 nan 8.230 nan 0.000 0.444 259 K N -0.392 119.927 120.400 -0.135 0.000 2.218 259 K HA -0.245 4.075 4.320 0.000 0.000 0.205 259 K C 2.056 178.498 176.600 -0.263 0.000 1.046 259 K CA 1.670 57.846 56.287 -0.185 0.000 0.933 259 K CB -0.043 32.326 32.500 -0.218 0.000 0.728 259 K HN 0.127 nan 8.250 nan 0.000 0.454 260 Y N 0.787 121.094 120.300 0.012 0.000 2.138 260 Y HA -0.049 4.501 4.550 -0.000 0.000 0.286 260 Y C 2.082 177.981 175.900 -0.001 0.000 1.115 260 Y CA 1.024 59.128 58.100 0.007 0.000 1.105 260 Y CB -0.386 38.081 38.460 0.012 0.000 1.004 260 Y HN -0.077 nan 8.280 nan 0.000 0.494 261 K N 0.031 120.397 120.400 -0.057 0.000 2.184 261 K HA -0.335 3.985 4.320 0.000 0.000 0.210 261 K C 2.157 178.738 176.600 -0.032 0.000 1.048 261 K CA 1.448 57.719 56.287 -0.028 0.000 0.931 261 K CB -0.476 32.004 32.500 -0.034 0.000 0.718 261 K HN 0.332 nan 8.250 nan 0.000 0.465 262 A N 1.412 124.202 122.820 -0.050 0.000 1.834 262 A HA -0.216 4.104 4.320 0.000 0.000 0.216 262 A C 2.163 179.732 177.584 -0.026 0.000 1.203 262 A CA 1.690 53.701 52.037 -0.042 0.000 0.621 262 A CB -0.728 18.239 19.000 -0.055 0.000 0.841 262 A HN 0.289 nan 8.150 nan 0.000 0.446 263 I N -0.621 119.929 120.570 -0.034 0.000 2.286 263 I HA -0.206 3.964 4.170 0.000 0.000 0.248 263 I C 2.642 178.796 176.117 0.062 0.000 1.115 263 I CA 1.424 62.734 61.300 0.016 0.000 1.392 263 I CB -0.001 38.007 38.000 0.012 0.000 1.065 263 I HN 0.288 nan 8.210 nan 0.000 0.418 264 S N -0.048 115.698 115.700 0.076 0.000 2.382 264 S HA -0.200 4.270 4.470 0.000 0.000 0.228 264 S C 1.828 176.442 174.600 0.024 0.000 1.027 264 S CA 1.294 59.541 58.200 0.078 0.000 0.991 264 S CB -0.175 63.079 63.200 0.090 0.000 0.823 264 S HN 0.478 nan 8.310 nan 0.000 0.469 265 E N 0.533 120.728 120.200 -0.008 0.000 2.112 265 E HA -0.081 4.269 4.350 0.000 0.000 0.190 265 E C 2.047 178.613 176.600 -0.057 0.000 0.979 265 E CA 0.635 56.997 56.400 -0.063 0.000 0.814 265 E CB -0.053 29.602 29.700 -0.077 0.000 0.762 265 E HN 0.515 nan 8.360 nan 0.000 0.460 266 E N 0.699 120.902 120.200 0.004 0.000 2.160 266 E HA -0.192 4.158 4.350 0.000 0.000 0.195 266 E C 2.116 178.761 176.600 0.075 0.000 0.991 266 E CA 0.533 56.965 56.400 0.054 0.000 0.810 266 E CB 0.048 29.776 29.700 0.047 0.000 0.742 266 E HN 0.247 nan 8.360 nan 0.000 0.466 267 L N 1.016 122.270 121.223 0.052 0.000 1.988 267 L HA -0.228 4.112 4.340 0.000 0.000 0.207 267 L C 2.208 179.111 176.870 0.055 0.000 1.071 267 L CA 1.959 56.834 54.840 0.057 0.000 0.744 267 L CB -0.593 41.499 42.059 0.055 0.000 0.893 267 L HN 0.213 nan 8.230 nan 0.000 0.433 268 D N -2.094 118.318 120.400 0.020 0.000 2.172 268 D HA -0.294 4.346 4.640 0.000 0.000 0.196 268 D C 1.895 178.262 176.300 0.113 0.000 0.999 268 D CA 1.557 55.572 54.000 0.025 0.000 0.856 268 D CB -0.323 40.454 40.800 -0.038 0.000 0.934 268 D HN 0.328 nan 8.370 nan 0.000 0.453 269 H N 0.654 119.732 119.070 0.014 0.000 2.270 269 H HA 0.200 4.756 4.556 0.000 0.000 0.299 269 H C 2.151 177.485 175.328 0.011 0.000 1.077 269 H CA 1.452 57.506 56.048 0.011 0.000 1.294 269 H CB -0.877 28.891 29.762 0.009 0.000 1.371 269 H HN 0.330 nan 8.280 nan 0.000 0.491 270 A N 0.067 122.977 122.820 0.150 0.000 2.255 270 A HA 0.051 4.371 4.320 0.000 0.000 0.206 270 A C 2.200 179.818 177.584 0.058 0.000 1.193 270 A CA 0.432 52.514 52.037 0.076 0.000 0.794 270 A CB -0.581 18.458 19.000 0.064 0.000 0.794 270 A HN 0.341 nan 8.150 nan 0.000 0.481 271 L N -1.937 119.325 121.223 0.065 0.000 2.500 271 L HA 0.063 4.403 4.340 0.000 0.000 0.219 271 L C 2.100 178.995 176.870 0.042 0.000 1.057 271 L CA 0.182 55.049 54.840 0.045 0.000 0.854 271 L CB -0.126 41.957 42.059 0.040 0.000 1.078 271 L HN 0.268 nan 8.230 nan 0.000 0.480 272 N N 0.668 119.404 118.700 0.059 0.000 2.084 272 N HA -0.199 4.541 4.740 0.000 0.000 0.190 272 N C 1.364 176.887 175.510 0.022 0.000 1.030 272 N CA 1.845 54.923 53.050 0.048 0.000 0.849 272 N CB -0.151 38.383 38.487 0.079 0.000 1.012 272 N HN 0.418 nan 8.380 nan 0.000 0.423 273 D N 0.961 121.366 120.400 0.009 0.000 2.117 273 D HA -0.183 4.457 4.640 0.000 0.000 0.197 273 D C 1.957 178.257 176.300 -0.000 0.000 0.987 273 D CA 0.993 54.988 54.000 -0.008 0.000 0.829 273 D CB -0.736 40.048 40.800 -0.026 0.000 0.961 273 D HN 0.389 nan 8.370 nan 0.000 0.460 274 M N 1.261 120.865 119.600 0.006 0.000 2.296 274 M HA -0.066 4.414 4.480 0.000 0.000 0.265 274 M C 1.717 178.021 176.300 0.007 0.000 1.064 274 M CA 2.095 57.399 55.300 0.007 0.000 1.109 274 M CB -1.758 30.848 32.600 0.009 0.000 1.396 274 M HN 0.083 nan 8.290 nan 0.000 0.430 275 T N -1.548 113.013 114.554 0.011 0.000 2.915 275 T HA -0.005 4.345 4.350 0.000 0.000 0.269 275 T C 2.035 176.739 174.700 0.007 0.000 1.071 275 T CA 1.625 63.731 62.100 0.010 0.000 1.132 275 T CB -0.516 68.360 68.868 0.013 0.000 0.878 275 T HN 0.453 nan 8.240 nan 0.000 0.479 276 S N 0.307 116.010 115.700 0.005 0.000 2.395 276 S HA 0.309 4.779 4.470 0.000 0.000 0.225 276 S C 0.944 175.544 174.600 -0.001 0.000 1.027 276 S CA -0.212 57.989 58.200 0.001 0.000 0.965 276 S CB -0.316 62.882 63.200 -0.002 0.000 0.812 276 S HN 0.525 nan 8.310 nan 0.000 0.482 277 I N 0.000 120.569 120.570 -0.001 0.000 2.984 277 I HA 0.000 4.170 4.170 0.000 0.000 0.288 277 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 277 I CB 0.000 37.998 38.000 -0.003 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494