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 2w4u_1_T 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 2.020 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 0.773 121.172 120.400 -0.003 0.000 2.009 241 K HA 0.017 4.337 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 1.460 57.745 56.287 -0.003 0.000 0.929 241 K CB -0.432 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 0.487 121.708 121.223 -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 1.158 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 0.333 120.529 120.200 -0.006 0.000 2.077 243 E HA -0.266 4.084 4.350 0.000 0.000 0.193 243 E C 2.224 178.820 176.600 -0.008 0.000 0.989 243 E CA 1.179 57.575 56.400 -0.007 0.000 0.800 243 E CB 0.120 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 -0.089 120.308 120.400 -0.006 0.000 2.032 244 K HA -0.124 4.196 4.320 0.000 0.000 0.209 244 K C 2.197 178.793 176.600 -0.007 0.000 1.048 244 K CA 1.630 57.914 56.287 -0.005 0.000 0.927 244 K CB -0.007 32.490 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 2.423 245 S HA -0.109 4.361 4.470 0.000 0.000 0.231 245 S C 1.778 176.371 174.600 -0.012 0.000 1.014 245 S CA 0.950 59.146 58.200 -0.008 0.000 0.965 245 S CB -0.150 63.047 63.200 -0.006 0.000 0.785 245 S HN 0.345 nan 8.310 nan 0.000 0.495 246 I N 2.334 122.896 120.570 -0.014 0.000 2.252 246 I HA -0.241 3.929 4.170 0.000 0.000 0.245 246 I C 2.104 178.206 176.117 -0.025 0.000 1.102 246 I CA 1.899 63.186 61.300 -0.020 0.000 1.385 246 I CB -0.276 37.712 38.000 -0.020 0.000 1.064 246 I HN 0.295 nan 8.210 nan 0.000 0.414 247 D N 0.693 121.081 120.400 -0.019 0.000 2.117 247 D HA -0.300 4.340 4.640 0.000 0.000 0.197 247 D C 1.729 178.018 176.300 -0.018 0.000 0.987 247 D CA 1.705 55.694 54.000 -0.019 0.000 0.829 247 D CB -0.694 40.100 40.800 -0.011 0.000 0.961 247 D HN 0.566 nan 8.370 nan 0.000 0.460 248 D N 0.984 121.376 120.400 -0.013 0.000 2.097 248 D HA -0.206 4.434 4.640 0.000 0.000 0.195 248 D C 2.180 178.472 176.300 -0.014 0.000 0.989 248 D CA 1.015 55.009 54.000 -0.010 0.000 0.827 248 D CB -0.845 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 2.837 179.681 176.870 -0.042 0.000 1.077 249 L CA 1.610 56.437 54.840 -0.023 0.000 0.747 249 L CB -0.588 41.459 42.059 -0.021 0.000 0.896 249 L HN 0.089 nan 8.230 nan 0.000 0.432 250 E N -0.127 120.036 120.200 -0.061 0.000 2.153 250 E HA -0.259 4.091 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 1.281 57.613 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 0.208 120.581 120.400 -0.044 0.000 2.137 251 D HA -0.107 4.533 4.640 0.000 0.000 0.202 251 D C 1.579 177.887 176.300 0.013 0.000 0.970 251 D CA 0.662 54.661 54.000 -0.002 0.000 0.837 251 D CB -0.022 40.783 40.800 0.008 0.000 0.981 251 D HN 0.167 nan 8.370 nan 0.000 0.475 252 E N -0.086 120.115 120.200 0.001 0.000 2.219 252 E HA -0.174 4.176 4.350 0.000 0.000 0.198 252 E C 2.145 178.752 176.600 0.012 0.000 0.998 252 E CA 0.410 56.814 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 -0.448 120.774 121.223 -0.002 0.000 2.005 253 L HA -0.204 4.136 4.340 0.000 0.000 0.207 253 L C 2.339 179.267 176.870 0.097 0.000 1.072 253 L CA 1.165 56.007 54.840 0.003 0.000 0.744 253 L CB -0.571 41.433 42.059 -0.091 0.000 0.895 253 L HN 0.249 nan 8.230 nan 0.000 0.433 254 Y N 0.280 120.573 120.300 -0.011 0.000 2.333 254 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 254 Y C 2.556 178.437 175.900 -0.031 0.000 1.144 254 Y CA 0.465 58.555 58.100 -0.017 0.000 1.228 254 Y CB -0.987 37.465 38.460 -0.013 0.000 0.985 254 Y HN 0.154 nan 8.280 nan 0.000 0.542 255 A N -0.383 122.511 122.820 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 1.933 53.990 52.037 0.034 0.000 0.617 255 A CB -0.824 18.186 19.000 0.016 0.000 0.827 255 A HN 0.462 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 -0.216 4.124 4.340 0.000 0.000 0.202 256 Q C 2.204 178.158 176.000 -0.078 0.000 0.984 256 Q CA 2.099 57.861 55.803 -0.068 0.000 0.837 256 Q CB -0.188 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 1.356 57.683 56.287 0.067 0.000 0.927 257 K CB -0.072 32.549 32.500 0.202 0.000 0.716 257 K HN 0.229 nan 8.250 nan 0.000 0.450 258 L N -0.012 121.195 121.223 -0.026 0.000 2.127 258 L HA -0.067 4.273 4.340 0.000 0.000 0.203 258 L C 2.503 179.310 176.870 -0.104 0.000 1.080 258 L CA 0.827 55.625 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 -0.395 119.924 120.400 -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 1.663 57.840 56.287 -0.185 0.000 0.933 259 K CB -0.043 32.327 32.500 -0.218 0.000 0.728 259 K HN 0.127 nan 8.250 nan 0.000 0.454 260 Y N 0.792 121.099 120.300 0.012 0.000 2.138 260 Y HA -0.050 4.500 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 1.028 59.133 58.100 0.007 0.000 1.105 260 Y CB -0.389 38.079 38.460 0.012 0.000 1.004 260 Y HN -0.077 nan 8.280 nan 0.000 0.494 261 K N 0.030 120.395 120.400 -0.058 0.000 2.184 261 K HA -0.335 3.985 4.320 0.000 0.000 0.210 261 K C 2.156 178.737 176.600 -0.032 0.000 1.048 261 K CA 1.441 57.711 56.287 -0.028 0.000 0.931 261 K CB -0.474 32.006 32.500 -0.034 0.000 0.718 261 K HN 0.333 nan 8.250 nan 0.000 0.465 262 A N 1.411 124.201 122.820 -0.050 0.000 1.834 262 A HA -0.215 4.105 4.320 0.000 0.000 0.216 262 A C 2.162 179.731 177.584 -0.026 0.000 1.203 262 A CA 1.683 53.695 52.037 -0.042 0.000 0.621 262 A CB -0.725 18.242 19.000 -0.055 0.000 0.841 262 A HN 0.289 nan 8.150 nan 0.000 0.446 263 I N -0.620 119.929 120.570 -0.034 0.000 2.286 263 I HA -0.205 3.965 4.170 0.000 0.000 0.248 263 I C 2.641 178.795 176.117 0.062 0.000 1.115 263 I CA 1.423 62.732 61.300 0.016 0.000 1.392 263 I CB -0.000 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 -0.047 115.699 115.700 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 0.477 nan 8.310 nan 0.000 0.469 265 E N 0.533 120.728 120.200 -0.009 0.000 2.112 265 E HA -0.082 4.268 4.350 0.000 0.000 0.190 265 E C 2.046 178.612 176.600 -0.058 0.000 0.979 265 E CA 0.636 56.998 56.400 -0.063 0.000 0.814 265 E CB -0.052 29.602 29.700 -0.077 0.000 0.762 265 E HN 0.516 nan 8.360 nan 0.000 0.460 266 E N 0.698 120.900 120.200 0.004 0.000 2.160 266 E HA -0.191 4.159 4.350 0.000 0.000 0.195 266 E C 2.116 178.762 176.600 0.076 0.000 0.991 266 E CA 0.530 56.962 56.400 0.054 0.000 0.810 266 E CB 0.049 29.777 29.700 0.047 0.000 0.742 266 E HN 0.247 nan 8.360 nan 0.000 0.466 267 L N 1.019 122.273 121.223 0.052 0.000 1.988 267 L HA -0.228 4.112 4.340 0.000 0.000 0.207 267 L C 2.205 179.109 176.870 0.055 0.000 1.071 267 L CA 1.961 56.835 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 -2.099 118.313 120.400 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 1.552 55.567 54.000 0.025 0.000 0.856 268 D CB -0.323 40.455 40.800 -0.038 0.000 0.934 268 D HN 0.328 nan 8.370 nan 0.000 0.453 269 H N 0.657 119.735 119.070 0.014 0.000 2.270 269 H HA 0.200 4.756 4.556 0.000 0.000 0.299 269 H C 2.151 177.486 175.328 0.011 0.000 1.077 269 H CA 1.451 57.505 56.048 0.011 0.000 1.294 269 H CB -0.876 28.892 29.762 0.009 0.000 1.371 269 H HN 0.330 nan 8.280 nan 0.000 0.491 270 A N 0.064 122.974 122.820 0.150 0.000 2.255 270 A HA 0.051 4.372 4.320 0.000 0.000 0.206 270 A C 2.200 179.819 177.584 0.058 0.000 1.193 270 A CA 0.432 52.515 52.037 0.076 0.000 0.794 270 A CB -0.579 18.459 19.000 0.064 0.000 0.794 270 A HN 0.341 nan 8.150 nan 0.000 0.481 271 L N -1.936 119.325 121.223 0.065 0.000 2.500 271 L HA 0.064 4.404 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 0.181 55.048 54.840 0.045 0.000 0.854 271 L CB -0.125 41.958 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 0.417 nan 8.380 nan 0.000 0.423 273 D N 0.960 121.365 120.400 0.009 0.000 2.117 273 D HA -0.183 4.457 4.640 0.000 0.000 0.197 273 D C 1.956 178.255 176.300 -0.000 0.000 0.987 273 D CA 0.996 54.991 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 0.390 nan 8.370 nan 0.000 0.460 274 M N 1.253 120.857 119.600 0.006 0.000 2.296 274 M HA -0.064 4.416 4.480 0.000 0.000 0.265 274 M C 1.716 178.020 176.300 0.007 0.000 1.064 274 M CA 2.087 57.391 55.300 0.007 0.000 1.109 274 M CB -1.750 30.856 32.600 0.009 0.000 1.396 274 M HN 0.082 nan 8.290 nan 0.000 0.430 275 T N -1.547 113.013 114.554 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 1.627 63.733 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 0.305 116.008 115.700 0.005 0.000 2.395 276 S HA 0.309 4.779 4.470 0.000 0.000 0.225 276 S C 0.944 175.543 174.600 -0.001 0.000 1.027 276 S CA -0.214 57.987 58.200 0.001 0.000 0.965 276 S CB -0.317 62.881 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