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_X 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 -1.444 113.109 114.554 -0.003 0.000 2.788 240 T HA -0.204 4.146 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 2.019 64.117 62.100 -0.003 0.000 1.139 240 T CB -0.419 68.448 68.868 -0.002 0.000 0.867 240 T HN 0.512 nan 8.240 nan 0.000 0.454 241 K N 0.777 121.176 120.400 -0.003 0.000 2.009 241 K HA 0.011 4.331 4.320 0.000 0.000 0.210 241 K C 2.346 178.944 176.600 -0.004 0.000 1.049 241 K CA 1.490 57.775 56.287 -0.003 0.000 0.929 241 K CB -0.440 32.058 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 2.442 179.307 176.870 -0.007 0.000 1.085 242 L CA 1.164 56.000 54.840 -0.006 0.000 0.755 242 L CB -0.298 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 0.355 120.550 120.200 -0.007 0.000 2.051 243 E HA -0.269 4.081 4.350 0.000 0.000 0.192 243 E C 2.226 178.821 176.600 -0.008 0.000 0.991 243 E CA 1.189 57.584 56.400 -0.008 0.000 0.799 243 E CB 0.113 29.809 29.700 -0.006 0.000 0.748 243 E HN 0.263 nan 8.360 nan 0.000 0.449 244 K N -0.121 120.275 120.400 -0.006 0.000 2.063 244 K HA -0.119 4.201 4.320 0.000 0.000 0.208 244 K C 2.174 178.770 176.600 -0.007 0.000 1.048 244 K CA 1.596 57.879 56.287 -0.006 0.000 0.928 244 K CB -0.005 32.492 32.500 -0.004 0.000 0.713 244 K HN -0.011 nan 8.250 nan 0.000 0.442 245 S N 0.875 116.570 115.700 -0.007 0.000 2.428 245 S HA -0.070 4.400 4.470 0.000 0.000 0.230 245 S C 1.732 176.324 174.600 -0.012 0.000 1.014 245 S CA 0.749 58.944 58.200 -0.008 0.000 0.957 245 S CB -0.100 63.096 63.200 -0.007 0.000 0.784 245 S HN 0.339 nan 8.310 nan 0.000 0.499 246 I N 2.327 122.888 120.570 -0.015 0.000 2.286 246 I HA -0.231 3.939 4.170 0.000 0.000 0.245 246 I C 2.085 178.187 176.117 -0.026 0.000 1.104 246 I CA 1.833 63.120 61.300 -0.022 0.000 1.397 246 I CB -0.250 37.737 38.000 -0.022 0.000 1.072 246 I HN 0.285 nan 8.210 nan 0.000 0.417 247 D N 0.704 121.092 120.400 -0.021 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 1.721 55.709 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 0.568 nan 8.370 nan 0.000 0.460 248 D N 0.990 121.383 120.400 -0.013 0.000 2.097 248 D HA -0.209 4.431 4.640 0.000 0.000 0.195 248 D C 2.184 178.476 176.300 -0.014 0.000 0.989 248 D CA 1.030 55.024 54.000 -0.010 0.000 0.827 248 D CB -0.849 39.948 40.800 -0.006 0.000 0.966 248 D HN 0.375 nan 8.370 nan 0.000 0.456 249 L N -0.052 121.159 121.223 -0.019 0.000 2.046 249 L HA -0.104 4.236 4.340 0.000 0.000 0.208 249 L C 2.827 179.671 176.870 -0.043 0.000 1.077 249 L CA 1.605 56.430 54.840 -0.024 0.000 0.747 249 L CB -0.585 41.460 42.059 -0.023 0.000 0.896 249 L HN 0.094 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 1.608 178.143 176.600 -0.108 0.000 0.988 250 E CA 1.188 57.518 56.400 -0.117 0.000 0.811 250 E CB 0.165 29.794 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 0.668 54.670 54.000 0.003 0.000 0.837 251 D CB -0.023 40.783 40.800 0.011 0.000 0.981 251 D HN 0.164 nan 8.370 nan 0.000 0.475 252 E N -0.033 120.168 120.200 0.002 0.000 2.219 252 E HA -0.179 4.171 4.350 0.000 0.000 0.198 252 E C 2.184 178.790 176.600 0.011 0.000 0.998 252 E CA 0.425 56.828 56.400 0.005 0.000 0.818 252 E CB 0.006 29.707 29.700 0.000 0.000 0.741 252 E HN 0.291 nan 8.360 nan 0.000 0.477 253 L N -0.377 120.845 121.223 -0.001 0.000 1.976 253 L HA -0.219 4.121 4.340 0.000 0.000 0.209 253 L C 2.361 179.289 176.870 0.097 0.000 1.071 253 L CA 1.279 56.122 54.840 0.004 0.000 0.746 253 L CB -0.531 41.479 42.059 -0.082 0.000 0.890 253 L HN 0.268 nan 8.230 nan 0.000 0.432 254 Y N 0.136 120.428 120.300 -0.013 0.000 2.315 254 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 254 Y C 2.520 178.400 175.900 -0.033 0.000 1.154 254 Y CA 0.511 58.599 58.100 -0.019 0.000 1.229 254 Y CB -1.020 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 -0.398 122.494 122.820 0.121 0.000 1.858 255 A HA -0.281 4.039 4.320 0.000 0.000 0.216 255 A C 2.259 179.834 177.584 -0.014 0.000 1.190 255 A CA 1.942 53.998 52.037 0.031 0.000 0.617 255 A CB -0.818 18.190 19.000 0.014 0.000 0.827 255 A HN 0.466 nan 8.150 nan 0.000 0.443 256 Q N -0.694 119.098 119.800 -0.014 0.000 1.993 256 Q HA -0.212 4.128 4.340 0.000 0.000 0.202 256 Q C 2.207 178.156 176.000 -0.086 0.000 0.984 256 Q CA 2.078 57.835 55.803 -0.077 0.000 0.837 256 Q CB -0.189 28.535 28.738 -0.025 0.000 0.902 256 Q HN 0.640 nan 8.270 nan 0.000 0.423 257 K N -0.057 120.361 120.400 0.030 0.000 2.127 257 K HA -0.207 4.113 4.320 0.000 0.000 0.208 257 K C 1.866 178.463 176.600 -0.004 0.000 1.047 257 K CA 1.376 57.702 56.287 0.065 0.000 0.927 257 K CB -0.077 32.546 32.500 0.206 0.000 0.716 257 K HN 0.229 nan 8.250 nan 0.000 0.450 258 L N -0.016 121.190 121.223 -0.029 0.000 2.127 258 L HA -0.068 4.272 4.340 0.000 0.000 0.203 258 L C 2.514 179.322 176.870 -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 0.166 nan 8.230 nan 0.000 0.444 259 K N -0.374 119.945 120.400 -0.134 0.000 2.218 259 K HA -0.243 4.077 4.320 0.000 0.000 0.205 259 K C 2.070 178.516 176.600 -0.256 0.000 1.046 259 K CA 1.686 57.864 56.287 -0.182 0.000 0.933 259 K CB -0.045 32.325 32.500 -0.216 0.000 0.728 259 K HN 0.125 nan 8.250 nan 0.000 0.454 260 Y N 0.777 121.083 120.300 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 0.990 59.094 58.100 0.006 0.000 1.105 260 Y CB -0.414 38.052 38.460 0.011 0.000 1.004 260 Y HN -0.079 nan 8.280 nan 0.000 0.494 261 K N 0.057 120.424 120.400 -0.055 0.000 2.184 261 K HA -0.334 3.986 4.320 0.000 0.000 0.210 261 K C 2.155 178.733 176.600 -0.036 0.000 1.048 261 K CA 1.456 57.724 56.287 -0.030 0.000 0.931 261 K CB -0.477 32.000 32.500 -0.039 0.000 0.718 261 K HN 0.332 nan 8.250 nan 0.000 0.465 262 A N 1.397 124.186 122.820 -0.052 0.000 1.834 262 A HA -0.210 4.110 4.320 0.000 0.000 0.216 262 A C 2.164 179.731 177.584 -0.029 0.000 1.203 262 A CA 1.657 53.667 52.037 -0.044 0.000 0.621 262 A CB -0.736 18.230 19.000 -0.056 0.000 0.841 262 A HN 0.270 nan 8.150 nan 0.000 0.446 263 I N -0.277 120.271 120.570 -0.036 0.000 2.286 263 I HA -0.219 3.951 4.170 0.000 0.000 0.248 263 I C 2.575 178.726 176.117 0.057 0.000 1.115 263 I CA 1.501 62.809 61.300 0.013 0.000 1.392 263 I CB 0.015 38.021 38.000 0.011 0.000 1.065 263 I HN 0.278 nan 8.210 nan 0.000 0.418 264 S N -0.092 115.651 115.700 0.071 0.000 2.399 264 S HA -0.191 4.279 4.470 0.000 0.000 0.231 264 S C 1.811 176.421 174.600 0.018 0.000 1.022 264 S CA 1.189 59.432 58.200 0.072 0.000 0.983 264 S CB -0.215 63.036 63.200 0.085 0.000 0.803 264 S HN 0.490 nan 8.310 nan 0.000 0.480 265 E N 0.794 120.984 120.200 -0.016 0.000 2.076 265 E HA -0.074 4.276 4.350 0.000 0.000 0.190 265 E C 2.052 178.611 176.600 -0.069 0.000 0.979 265 E CA 0.589 56.943 56.400 -0.077 0.000 0.807 265 E CB -0.054 29.590 29.700 -0.095 0.000 0.761 265 E HN 0.511 nan 8.360 nan 0.000 0.454 266 E N 0.704 120.904 120.200 -0.000 0.000 2.160 266 E HA -0.193 4.157 4.350 0.000 0.000 0.195 266 E C 2.107 178.752 176.600 0.075 0.000 0.991 266 E CA 0.553 56.986 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 0.980 122.233 121.223 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 1.901 56.775 54.840 0.056 0.000 0.744 267 L CB -0.556 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 -2.085 118.327 120.400 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 1.530 55.544 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 0.672 119.750 119.070 0.013 0.000 2.270 269 H HA 0.203 4.759 4.556 0.000 0.000 0.299 269 H C 2.132 177.466 175.328 0.010 0.000 1.077 269 H CA 1.450 57.503 56.048 0.010 0.000 1.294 269 H CB -0.871 28.896 29.762 0.008 0.000 1.371 269 H HN 0.332 nan 8.280 nan 0.000 0.491 270 A N 0.056 122.965 122.820 0.149 0.000 2.255 270 A HA 0.056 4.376 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 0.444 52.526 52.037 0.075 0.000 0.794 270 A CB -0.573 18.465 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 2.037 178.933 176.870 0.043 0.000 1.065 271 L CA 0.138 55.005 54.840 0.045 0.000 0.860 271 L CB -0.078 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 0.646 119.383 118.700 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 1.801 54.881 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 1.004 121.409 120.400 0.008 0.000 2.117 273 D HA -0.180 4.460 4.640 0.000 0.000 0.197 273 D C 1.948 178.247 176.300 -0.001 0.000 0.987 273 D CA 0.991 54.985 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 1.223 120.827 119.600 0.006 0.000 2.296 274 M HA -0.066 4.414 4.480 0.000 0.000 0.265 274 M C 1.766 178.070 176.300 0.007 0.000 1.064 274 M CA 2.130 57.434 55.300 0.006 0.000 1.109 274 M CB -1.832 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 -1.472 113.088 114.554 0.010 0.000 2.915 275 T HA 0.009 4.359 4.350 0.000 0.000 0.269 275 T C 1.962 176.665 174.700 0.006 0.000 1.071 275 T CA 1.631 63.736 62.100 0.010 0.000 1.132 275 T CB -0.517 68.359 68.868 0.013 0.000 0.878 275 T HN 0.462 nan 8.240 nan 0.000 0.479 276 S N 0.593 116.296 115.700 0.004 0.000 2.406 276 S HA 0.284 4.754 4.470 0.000 0.000 0.224 276 S C 0.952 175.551 174.600 -0.002 0.000 1.030 276 S CA -0.325 57.875 58.200 0.001 0.000 0.958 276 S CB -0.320 62.878 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