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_C 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 -1.445 113.107 114.554 -0.003 0.000 2.788 240 T HA -0.203 4.147 4.350 0.000 0.000 0.268 240 T C 1.740 176.438 174.700 -0.003 0.000 1.044 240 T CA 2.018 64.116 62.100 -0.003 0.000 1.139 240 T CB -0.418 68.449 68.868 -0.002 0.000 0.867 240 T HN 0.512 nan 8.240 nan 0.000 0.454 241 K N 0.778 121.176 120.400 -0.003 0.000 2.009 241 K HA 0.011 4.331 4.320 0.000 0.000 0.210 241 K C 2.346 178.943 176.600 -0.004 0.000 1.049 241 K CA 1.486 57.772 56.287 -0.003 0.000 0.929 241 K CB -0.439 32.059 32.500 -0.003 0.000 0.714 241 K HN 0.358 nan 8.250 nan 0.000 0.440 242 L N 0.483 121.704 121.223 -0.005 0.000 2.093 242 L HA -0.167 4.173 4.340 0.000 0.000 0.208 242 L C 2.442 179.308 176.870 -0.007 0.000 1.085 242 L CA 1.165 56.002 54.840 -0.006 0.000 0.755 242 L CB -0.297 41.758 42.059 -0.006 0.000 0.904 242 L HN 0.281 nan 8.230 nan 0.000 0.435 243 E N 0.353 120.549 120.200 -0.007 0.000 2.077 243 E HA -0.269 4.081 4.350 0.000 0.000 0.193 243 E C 2.226 178.821 176.600 -0.008 0.000 0.989 243 E CA 1.184 57.579 56.400 -0.008 0.000 0.800 243 E CB 0.114 29.810 29.700 -0.006 0.000 0.746 243 E HN 0.262 nan 8.360 nan 0.000 0.452 244 K N -0.119 120.277 120.400 -0.006 0.000 2.063 244 K HA -0.120 4.200 4.320 0.000 0.000 0.208 244 K C 2.175 178.771 176.600 -0.007 0.000 1.048 244 K CA 1.597 57.880 56.287 -0.006 0.000 0.928 244 K CB -0.006 32.492 32.500 -0.004 0.000 0.713 244 K HN -0.010 nan 8.250 nan 0.000 0.442 245 S N 0.877 116.572 115.700 -0.007 0.000 2.428 245 S HA -0.071 4.399 4.470 0.000 0.000 0.230 245 S C 1.733 176.326 174.600 -0.012 0.000 1.014 245 S CA 0.754 58.950 58.200 -0.008 0.000 0.957 245 S CB -0.101 63.095 63.200 -0.007 0.000 0.784 245 S HN 0.339 nan 8.310 nan 0.000 0.499 246 I N 2.328 122.889 120.570 -0.015 0.000 2.286 246 I HA -0.232 3.938 4.170 0.000 0.000 0.245 246 I C 2.088 178.189 176.117 -0.026 0.000 1.104 246 I CA 1.841 63.128 61.300 -0.022 0.000 1.397 246 I CB -0.252 37.734 38.000 -0.022 0.000 1.072 246 I HN 0.286 nan 8.210 nan 0.000 0.417 247 D N 0.703 121.091 120.400 -0.020 0.000 2.117 247 D HA -0.298 4.342 4.640 0.000 0.000 0.197 247 D C 1.712 178.001 176.300 -0.018 0.000 0.987 247 D CA 1.722 55.710 54.000 -0.020 0.000 0.829 247 D CB -0.704 40.089 40.800 -0.011 0.000 0.961 247 D HN 0.569 nan 8.370 nan 0.000 0.460 248 D N 0.985 121.377 120.400 -0.013 0.000 2.097 248 D HA -0.209 4.431 4.640 0.000 0.000 0.195 248 D C 2.184 178.475 176.300 -0.014 0.000 0.989 248 D CA 1.027 55.021 54.000 -0.010 0.000 0.827 248 D CB -0.847 39.949 40.800 -0.006 0.000 0.966 248 D HN 0.375 nan 8.370 nan 0.000 0.456 249 L N -0.055 121.157 121.223 -0.019 0.000 2.046 249 L HA -0.102 4.238 4.340 0.000 0.000 0.208 249 L C 2.825 179.669 176.870 -0.043 0.000 1.077 249 L CA 1.596 56.422 54.840 -0.024 0.000 0.747 249 L CB -0.582 41.463 42.059 -0.023 0.000 0.896 249 L HN 0.093 nan 8.230 nan 0.000 0.432 250 E N -0.148 120.014 120.200 -0.063 0.000 2.153 250 E HA -0.250 4.100 4.350 0.000 0.000 0.194 250 E C 1.606 178.141 176.600 -0.108 0.000 0.988 250 E CA 1.184 57.514 56.400 -0.117 0.000 0.811 250 E CB 0.167 29.796 29.700 -0.118 0.000 0.746 250 E HN 0.365 nan 8.360 nan 0.000 0.466 251 D N 0.225 120.599 120.400 -0.042 0.000 2.137 251 D HA -0.108 4.532 4.640 0.000 0.000 0.202 251 D C 1.598 177.908 176.300 0.016 0.000 0.970 251 D CA 0.667 54.669 54.000 0.003 0.000 0.837 251 D CB -0.023 40.784 40.800 0.011 0.000 0.981 251 D HN 0.163 nan 8.370 nan 0.000 0.475 252 E N -0.029 120.172 120.200 0.002 0.000 2.233 252 E HA -0.180 4.170 4.350 0.000 0.000 0.199 252 E C 2.186 178.792 176.600 0.011 0.000 1.004 252 E CA 0.428 56.831 56.400 0.005 0.000 0.819 252 E CB 0.005 29.706 29.700 0.000 0.000 0.738 252 E HN 0.291 nan 8.360 nan 0.000 0.478 253 L N -0.375 120.848 121.223 -0.001 0.000 1.976 253 L HA -0.220 4.120 4.340 0.000 0.000 0.209 253 L C 2.364 179.292 176.870 0.097 0.000 1.071 253 L CA 1.286 56.129 54.840 0.004 0.000 0.746 253 L CB -0.535 41.475 42.059 -0.083 0.000 0.890 253 L HN 0.268 nan 8.230 nan 0.000 0.432 254 Y N 0.133 120.425 120.300 -0.013 0.000 2.315 254 Y HA -0.204 4.346 4.550 0.000 0.000 0.288 254 Y C 2.519 178.400 175.900 -0.033 0.000 1.154 254 Y CA 0.514 58.602 58.100 -0.019 0.000 1.229 254 Y CB -1.019 37.432 38.460 -0.014 0.000 0.980 254 Y HN 0.185 nan 8.280 nan 0.000 0.540 255 A N -0.404 122.489 122.820 0.120 0.000 1.858 255 A HA -0.279 4.041 4.320 0.000 0.000 0.216 255 A C 2.258 179.834 177.584 -0.014 0.000 1.190 255 A CA 1.934 53.990 52.037 0.031 0.000 0.617 255 A CB -0.815 18.194 19.000 0.014 0.000 0.827 255 A HN 0.465 nan 8.150 nan 0.000 0.443 256 Q N -0.689 119.102 119.800 -0.014 0.000 1.993 256 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 256 Q C 2.206 178.155 176.000 -0.085 0.000 0.984 256 Q CA 2.077 57.834 55.803 -0.077 0.000 0.837 256 Q CB -0.189 28.534 28.738 -0.025 0.000 0.902 256 Q HN 0.640 nan 8.270 nan 0.000 0.423 257 K N -0.056 120.362 120.400 0.030 0.000 2.127 257 K HA -0.208 4.112 4.320 0.000 0.000 0.208 257 K C 1.866 178.464 176.600 -0.004 0.000 1.047 257 K CA 1.387 57.713 56.287 0.065 0.000 0.927 257 K CB -0.080 32.543 32.500 0.205 0.000 0.716 257 K HN 0.229 nan 8.250 nan 0.000 0.450 258 L N -0.018 121.188 121.223 -0.029 0.000 2.127 258 L HA -0.068 4.272 4.340 0.000 0.000 0.203 258 L C 2.516 179.323 176.870 -0.104 0.000 1.080 258 L CA 0.834 55.630 54.840 -0.073 0.000 0.768 258 L CB -0.373 41.639 42.059 -0.079 0.000 0.924 258 L HN 0.167 nan 8.230 nan 0.000 0.444 259 K N -0.374 119.946 120.400 -0.134 0.000 2.160 259 K HA -0.243 4.077 4.320 0.000 0.000 0.206 259 K C 2.071 178.517 176.600 -0.256 0.000 1.047 259 K CA 1.689 57.867 56.287 -0.181 0.000 0.930 259 K CB -0.046 32.325 32.500 -0.215 0.000 0.720 259 K HN 0.125 nan 8.250 nan 0.000 0.450 260 Y N 0.775 121.082 120.300 0.011 0.000 2.138 260 Y HA -0.045 4.505 4.550 -0.000 0.000 0.286 260 Y C 2.094 177.993 175.900 -0.003 0.000 1.115 260 Y CA 0.989 59.093 58.100 0.006 0.000 1.105 260 Y CB -0.412 38.055 38.460 0.011 0.000 1.004 260 Y HN -0.079 nan 8.280 nan 0.000 0.494 261 K N 0.056 120.423 120.400 -0.055 0.000 2.184 261 K HA -0.332 3.988 4.320 0.000 0.000 0.210 261 K C 2.154 178.732 176.600 -0.036 0.000 1.048 261 K CA 1.443 57.712 56.287 -0.030 0.000 0.931 261 K CB -0.472 32.004 32.500 -0.039 0.000 0.718 261 K HN 0.331 nan 8.250 nan 0.000 0.465 262 A N 1.400 124.189 122.820 -0.052 0.000 1.834 262 A HA -0.210 4.110 4.320 0.000 0.000 0.216 262 A C 2.162 179.729 177.584 -0.029 0.000 1.203 262 A CA 1.649 53.659 52.037 -0.044 0.000 0.621 262 A CB -0.735 18.231 19.000 -0.056 0.000 0.841 262 A HN 0.269 nan 8.150 nan 0.000 0.446 263 I N -0.275 120.274 120.570 -0.036 0.000 2.286 263 I HA -0.219 3.951 4.170 0.000 0.000 0.248 263 I C 2.572 178.723 176.117 0.057 0.000 1.115 263 I CA 1.498 62.806 61.300 0.013 0.000 1.392 263 I CB 0.016 38.023 38.000 0.011 0.000 1.065 263 I HN 0.278 nan 8.210 nan 0.000 0.418 264 S N -0.093 115.650 115.700 0.071 0.000 2.402 264 S HA -0.190 4.280 4.470 0.000 0.000 0.229 264 S C 1.810 176.420 174.600 0.018 0.000 1.021 264 S CA 1.182 59.426 58.200 0.072 0.000 0.974 264 S CB -0.214 63.037 63.200 0.085 0.000 0.800 264 S HN 0.489 nan 8.310 nan 0.000 0.484 265 E N 0.798 120.989 120.200 -0.016 0.000 2.076 265 E HA -0.074 4.276 4.350 0.000 0.000 0.190 265 E C 2.052 178.610 176.600 -0.069 0.000 0.979 265 E CA 0.591 56.945 56.400 -0.077 0.000 0.807 265 E CB -0.054 29.589 29.700 -0.095 0.000 0.761 265 E HN 0.511 nan 8.360 nan 0.000 0.454 266 E N 0.705 120.904 120.200 -0.000 0.000 2.160 266 E HA -0.193 4.157 4.350 0.000 0.000 0.195 266 E C 2.108 178.753 176.600 0.075 0.000 0.991 266 E CA 0.552 56.985 56.400 0.055 0.000 0.810 266 E CB 0.053 29.780 29.700 0.045 0.000 0.742 266 E HN 0.245 nan 8.360 nan 0.000 0.466 267 L N 0.981 122.235 121.223 0.051 0.000 1.988 267 L HA -0.217 4.123 4.340 0.000 0.000 0.207 267 L C 2.208 179.111 176.870 0.054 0.000 1.071 267 L CA 1.903 56.777 54.840 0.056 0.000 0.744 267 L CB -0.557 41.535 42.059 0.053 0.000 0.893 267 L HN 0.206 nan 8.230 nan 0.000 0.433 268 D N -2.084 118.327 120.400 0.019 0.000 2.190 268 D HA -0.292 4.348 4.640 0.000 0.000 0.200 268 D C 1.896 178.263 176.300 0.112 0.000 0.992 268 D CA 1.534 55.548 54.000 0.024 0.000 0.854 268 D CB -0.319 40.459 40.800 -0.037 0.000 0.936 268 D HN 0.322 nan 8.370 nan 0.000 0.462 269 H N 0.666 119.743 119.070 0.013 0.000 2.276 269 H HA 0.205 4.761 4.556 0.000 0.000 0.301 269 H C 2.133 177.467 175.328 0.010 0.000 1.073 269 H CA 1.448 57.502 56.048 0.010 0.000 1.311 269 H CB -0.870 28.897 29.762 0.008 0.000 1.379 269 H HN 0.331 nan 8.280 nan 0.000 0.494 270 A N 0.055 122.965 122.820 0.149 0.000 2.255 270 A HA 0.055 4.375 4.320 0.000 0.000 0.206 270 A C 2.148 179.766 177.584 0.058 0.000 1.193 270 A CA 0.446 52.528 52.037 0.075 0.000 0.794 270 A CB -0.572 18.466 19.000 0.063 0.000 0.794 270 A HN 0.344 nan 8.150 nan 0.000 0.481 271 L N -2.032 119.230 121.223 0.064 0.000 2.537 271 L HA 0.085 4.425 4.340 0.000 0.000 0.224 271 L C 2.036 178.932 176.870 0.043 0.000 1.065 271 L CA 0.138 55.005 54.840 0.045 0.000 0.860 271 L CB -0.077 42.005 42.059 0.040 0.000 1.086 271 L HN 0.258 nan 8.230 nan 0.000 0.482 272 N N 0.645 119.382 118.700 0.061 0.000 2.106 272 N HA -0.186 4.554 4.740 0.000 0.000 0.188 272 N C 1.369 176.893 175.510 0.023 0.000 1.029 272 N CA 1.800 54.880 53.050 0.050 0.000 0.848 272 N CB -0.109 38.429 38.487 0.085 0.000 1.007 272 N HN 0.406 nan 8.380 nan 0.000 0.423 273 D N 1.005 121.410 120.400 0.008 0.000 2.117 273 D HA -0.180 4.460 4.640 0.000 0.000 0.197 273 D C 1.947 178.247 176.300 -0.001 0.000 0.987 273 D CA 0.993 54.986 54.000 -0.011 0.000 0.829 273 D CB -0.721 40.061 40.800 -0.030 0.000 0.961 273 D HN 0.374 nan 8.370 nan 0.000 0.460 274 M N 1.221 120.825 119.600 0.006 0.000 2.296 274 M HA -0.065 4.415 4.480 0.000 0.000 0.265 274 M C 1.766 178.070 176.300 0.007 0.000 1.064 274 M CA 2.126 57.430 55.300 0.006 0.000 1.109 274 M CB -1.833 30.773 32.600 0.009 0.000 1.396 274 M HN 0.099 nan 8.290 nan 0.000 0.430 275 T N -1.473 113.087 114.554 0.010 0.000 2.915 275 T HA 0.009 4.359 4.350 0.000 0.000 0.269 275 T C 1.962 176.666 174.700 0.006 0.000 1.071 275 T CA 1.631 63.737 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 0.462 nan 8.240 nan 0.000 0.479 276 S N 0.591 116.294 115.700 0.004 0.000 2.406 276 S HA 0.285 4.755 4.470 0.000 0.000 0.224 276 S C 0.953 175.552 174.600 -0.002 0.000 1.030 276 S CA -0.328 57.872 58.200 0.001 0.000 0.958 276 S CB -0.319 62.879 63.200 -0.003 0.000 0.811 276 S HN 0.488 nan 8.310 nan 0.000 0.489 277 I N 0.000 120.568 120.570 -0.003 0.000 2.984 277 I HA 0.000 4.170 4.170 0.000 0.000 0.288 277 I CA 0.000 61.298 61.300 -0.003 0.000 1.566 277 I CB 0.000 37.998 38.000 -0.004 0.000 1.214 277 I HN 0.000 nan 8.210 nan 0.000 0.494