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 2z5h_1_E DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDM 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 233 G HA2 0.000 nan 3.960 nan 0.000 0.244 233 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 233 G C 0.000 174.909 174.900 0.014 0.000 0.946 233 G CA 0.000 45.102 45.100 0.004 0.000 0.502 234 E N -0.850 119.362 120.200 0.020 0.000 2.204 234 E HA -0.025 4.325 4.350 0.001 0.000 0.194 234 E C 2.369 178.994 176.600 0.042 0.000 0.989 234 E CA 0.624 57.044 56.400 0.033 0.000 0.824 234 E CB 0.030 29.747 29.700 0.028 0.000 0.756 234 E HN 0.210 nan 8.360 nan 0.000 0.477 235 L N 0.591 121.833 121.223 0.032 0.000 2.095 235 L HA -0.078 4.263 4.340 0.001 0.000 0.204 235 L C 1.951 178.846 176.870 0.041 0.000 1.080 235 L CA 1.014 55.875 54.840 0.034 0.000 0.759 235 L CB -0.265 41.808 42.059 0.023 0.000 0.914 235 L HN 0.181 nan 8.230 nan 0.000 0.439 236 L N -1.156 120.086 121.223 0.032 0.000 2.056 236 L HA -0.121 4.220 4.340 0.001 0.000 0.207 236 L C 2.453 179.356 176.870 0.055 0.000 1.078 236 L CA 1.638 56.498 54.840 0.033 0.000 0.749 236 L CB -1.043 41.022 42.059 0.010 0.000 0.901 236 L HN 0.266 nan 8.230 nan 0.000 0.433 237 S N -0.344 115.388 115.700 0.053 0.000 2.382 237 S HA -0.184 4.287 4.470 0.001 0.000 0.228 237 S C 1.852 176.569 174.600 0.195 0.000 1.027 237 S CA 1.338 59.594 58.200 0.094 0.000 0.991 237 S CB -0.019 63.240 63.200 0.098 0.000 0.823 237 S HN 0.306 nan 8.310 nan 0.000 0.469 238 K N 2.265 122.754 120.400 0.149 0.000 2.057 238 K HA 0.002 4.323 4.320 0.001 0.000 0.207 238 K C 1.584 178.261 176.600 0.129 0.000 1.049 238 K CA 1.459 57.835 56.287 0.148 0.000 0.931 238 K CB -0.546 32.007 32.500 0.089 0.000 0.714 238 K HN 0.121 nan 8.250 nan 0.000 0.440 239 N N -0.516 118.242 118.700 0.097 0.000 2.120 239 N HA -0.157 4.583 4.740 0.001 0.000 0.188 239 N C 1.477 177.029 175.510 0.071 0.000 1.024 239 N CA 1.342 54.434 53.050 0.071 0.000 0.852 239 N CB -0.435 38.086 38.487 0.057 0.000 1.003 239 N HN 0.364 nan 8.380 nan 0.000 0.424 240 Y N 0.936 121.202 120.300 -0.057 0.000 2.128 240 Y HA -0.240 4.310 4.550 0.000 0.000 0.284 240 Y C 2.291 178.095 175.900 -0.160 0.000 1.154 240 Y CA 1.790 59.807 58.100 -0.138 0.000 1.149 240 Y CB -0.342 37.987 38.460 -0.218 0.000 0.976 240 Y HN 0.259 nan 8.280 nan 0.000 0.505 241 H N 0.006 119.078 119.070 0.004 0.000 2.389 241 H HA -0.101 4.456 4.556 0.001 0.000 0.299 241 H C 2.422 177.689 175.328 -0.103 0.000 1.081 241 H CA 1.690 57.679 56.048 -0.099 0.000 1.345 241 H CB -0.307 29.474 29.762 0.031 0.000 1.393 241 H HN 0.409 nan 8.280 nan 0.000 0.520 242 L N 0.608 121.862 121.223 0.052 0.000 2.017 242 L HA -0.183 4.158 4.340 0.001 0.000 0.208 242 L C 2.474 179.322 176.870 -0.037 0.000 1.073 242 L CA 1.339 56.187 54.840 0.013 0.000 0.745 242 L CB -0.392 41.681 42.059 0.023 0.000 0.894 242 L HN 0.246 nan 8.230 nan 0.000 0.432 243 E N -0.114 120.042 120.200 -0.072 0.000 2.160 243 E HA -0.215 4.135 4.350 0.001 0.000 0.195 243 E C 1.918 178.443 176.600 -0.125 0.000 0.991 243 E CA 1.083 57.429 56.400 -0.091 0.000 0.810 243 E CB -0.004 29.640 29.700 -0.094 0.000 0.742 243 E HN 0.448 nan 8.360 nan 0.000 0.466 244 N N 0.618 119.200 118.700 -0.196 0.000 2.106 244 N HA -0.145 4.596 4.740 0.001 0.000 0.188 244 N C 1.653 177.112 175.510 -0.085 0.000 1.029 244 N CA 0.733 53.677 53.050 -0.178 0.000 0.848 244 N CB -0.227 38.108 38.487 -0.253 0.000 1.007 244 N HN 0.073 nan 8.380 nan 0.000 0.423 245 E N 0.923 121.091 120.200 -0.053 0.000 2.070 245 E HA -0.118 4.232 4.350 0.001 0.000 0.197 245 E C 2.093 178.676 176.600 -0.028 0.000 1.004 245 E CA 0.582 56.966 56.400 -0.026 0.000 0.805 245 E CB -0.519 29.175 29.700 -0.011 0.000 0.744 245 E HN 0.061 nan 8.360 nan 0.000 0.451 246 V N 1.336 121.231 119.914 -0.031 0.000 2.282 246 V HA -0.333 3.788 4.120 0.001 0.000 0.249 246 V C 2.462 178.540 176.094 -0.027 0.000 1.057 246 V CA 2.110 64.395 62.300 -0.026 0.000 1.032 246 V CB -0.961 30.847 31.823 -0.026 0.000 0.645 246 V HN 0.323 nan 8.190 nan 0.000 0.447 247 A N -0.271 122.527 122.820 -0.037 0.000 1.877 247 A HA -0.275 4.046 4.320 0.001 0.000 0.216 247 A C 2.417 179.985 177.584 -0.027 0.000 1.186 247 A CA 2.185 54.201 52.037 -0.034 0.000 0.620 247 A CB -0.595 18.378 19.000 -0.046 0.000 0.822 247 A HN 0.502 nan 8.150 nan 0.000 0.443 248 R N -0.399 120.085 120.500 -0.028 0.000 2.073 248 R HA -0.072 4.269 4.340 0.001 0.000 0.234 248 R C 2.036 178.327 176.300 -0.015 0.000 1.134 248 R CA 1.681 57.769 56.100 -0.020 0.000 0.952 248 R CB -0.412 29.877 30.300 -0.018 0.000 0.850 248 R HN 0.518 nan 8.270 nan 0.000 0.433 249 L N 0.688 121.902 121.223 -0.015 0.000 2.056 249 L HA -0.142 4.198 4.340 0.001 0.000 0.207 249 L C 2.569 179.433 176.870 -0.011 0.000 1.078 249 L CA 1.410 56.243 54.840 -0.011 0.000 0.749 249 L CB -0.394 41.658 42.059 -0.010 0.000 0.901 249 L HN 0.170 nan 8.230 nan 0.000 0.433 250 K N 0.323 120.715 120.400 -0.013 0.000 2.044 250 K HA -0.280 4.041 4.320 0.001 0.000 0.210 250 K C 2.219 178.812 176.600 -0.011 0.000 1.049 250 K CA 1.780 58.059 56.287 -0.012 0.000 0.927 250 K CB -0.180 32.312 32.500 -0.014 0.000 0.713 250 K HN 0.202 nan 8.250 nan 0.000 0.443 251 K N 0.983 121.377 120.400 -0.011 0.000 2.057 251 K HA -0.155 4.166 4.320 0.001 0.000 0.206 251 K C 2.171 178.767 176.600 -0.006 0.000 1.050 251 K CA 0.914 57.196 56.287 -0.009 0.000 0.935 251 K CB -0.092 32.402 32.500 -0.010 0.000 0.715 251 K HN 0.000 nan 8.250 nan 0.000 0.439 252 L N 1.248 122.468 121.223 -0.006 0.000 2.083 252 L HA -0.138 4.203 4.340 0.001 0.000 0.209 252 L C 2.001 178.870 176.870 -0.002 0.000 1.083 252 L CA 1.305 56.143 54.840 -0.003 0.000 0.752 252 L CB -0.309 41.748 42.059 -0.004 0.000 0.899 252 L HN -0.005 nan 8.230 nan 0.000 0.433 253 V N -0.350 119.562 119.914 -0.004 0.000 2.270 253 V HA -0.270 3.851 4.120 0.001 0.000 0.245 253 V C 2.261 178.354 176.094 -0.002 0.000 1.043 253 V CA 1.973 64.272 62.300 -0.003 0.000 1.014 253 V CB -0.712 31.108 31.823 -0.005 0.000 0.645 253 V HN 0.420 nan 8.190 nan 0.000 0.447 254 D N -0.020 120.377 120.400 -0.005 0.000 2.144 254 D HA -0.159 4.482 4.640 0.001 0.000 0.199 254 D C 1.886 178.186 176.300 -0.001 0.000 0.984 254 D CA 1.402 55.398 54.000 -0.007 0.000 0.834 254 D CB -0.307 40.486 40.800 -0.011 0.000 0.955 254 D HN 0.429 nan 8.370 nan 0.000 0.465 255 D N 0.015 120.416 120.400 0.002 0.000 2.117 255 D HA -0.040 4.601 4.640 0.001 0.000 0.198 255 D C 2.308 178.617 176.300 0.015 0.000 0.982 255 D CA 0.328 54.333 54.000 0.008 0.000 0.828 255 D CB -0.266 40.538 40.800 0.006 0.000 0.967 255 D HN 0.211 nan 8.370 nan 0.000 0.464 256 L N 0.888 122.119 121.223 0.012 0.000 2.141 256 L HA -0.105 4.235 4.340 0.001 0.000 0.209 256 L C 2.323 179.208 176.870 0.025 0.000 1.094 256 L CA 0.840 55.690 54.840 0.016 0.000 0.763 256 L CB -0.267 41.797 42.059 0.009 0.000 0.908 256 L HN -0.013 nan 8.230 nan 0.000 0.437 257 E N 0.372 120.585 120.200 0.022 0.000 2.058 257 E HA -0.225 4.126 4.350 0.001 0.000 0.194 257 E C 1.739 178.376 176.600 0.063 0.000 0.997 257 E CA 1.421 57.841 56.400 0.032 0.000 0.801 257 E CB -0.253 29.454 29.700 0.012 0.000 0.746 257 E HN 0.486 nan 8.360 nan 0.000 0.450 258 D N 0.664 121.093 120.400 0.049 0.000 2.116 258 D HA -0.192 4.449 4.640 0.001 0.000 0.193 258 D C 1.953 178.334 176.300 0.136 0.000 0.998 258 D CA 1.395 55.445 54.000 0.083 0.000 0.836 258 D CB -0.287 40.538 40.800 0.042 0.000 0.951 258 D HN 0.192 nan 8.370 nan 0.000 0.449 259 E N 0.511 120.759 120.200 0.081 0.000 2.110 259 E HA -0.103 4.248 4.350 0.001 0.000 0.193 259 E C 2.140 178.778 176.600 0.064 0.000 0.988 259 E CA 0.511 56.950 56.400 0.065 0.000 0.804 259 E CB -0.383 29.339 29.700 0.037 0.000 0.745 259 E HN 0.232 nan 8.360 nan 0.000 0.458 260 L N -0.214 121.050 121.223 0.069 0.000 2.056 260 L HA -0.175 4.166 4.340 0.001 0.000 0.207 260 L C 2.278 179.192 176.870 0.072 0.000 1.078 260 L CA 1.790 56.661 54.840 0.052 0.000 0.749 260 L CB -0.437 41.651 42.059 0.048 0.000 0.901 260 L HN 0.349 nan 8.230 nan 0.000 0.433 261 Y N 0.466 120.767 120.300 0.001 0.000 2.181 261 Y HA -0.281 4.270 4.550 0.001 0.000 0.288 261 Y C 2.390 178.298 175.900 0.013 0.000 1.146 261 Y CA 1.683 59.786 58.100 0.006 0.000 1.164 261 Y CB -0.430 38.033 38.460 0.005 0.000 0.982 261 Y HN 0.193 nan 8.280 nan 0.000 0.515 262 A N 0.521 123.340 122.820 -0.001 0.000 1.883 262 A HA -0.229 4.092 4.320 0.001 0.000 0.217 262 A C 2.095 179.615 177.584 -0.107 0.000 1.186 262 A CA 1.881 53.864 52.037 -0.090 0.000 0.624 262 A CB -0.728 18.294 19.000 0.036 0.000 0.822 262 A HN 0.598 nan 8.150 nan 0.000 0.444 263 Q N -0.113 119.659 119.800 -0.046 0.000 2.170 263 Q HA -0.146 4.195 4.340 0.001 0.000 0.203 263 Q C 1.876 177.856 176.000 -0.033 0.000 0.976 263 Q CA 1.560 57.346 55.803 -0.029 0.000 0.858 263 Q CB -0.294 28.436 28.738 -0.014 0.000 0.907 263 Q HN 0.721 nan 8.270 nan 0.000 0.433 264 K N 0.244 120.597 120.400 -0.079 0.000 2.155 264 K HA 0.017 4.338 4.320 0.001 0.000 0.203 264 K C 2.252 178.814 176.600 -0.065 0.000 1.052 264 K CA 0.420 56.674 56.287 -0.055 0.000 0.948 264 K CB 0.017 32.477 32.500 -0.067 0.000 0.728 264 K HN 0.140 nan 8.250 nan 0.000 0.448 265 L N 1.171 122.269 121.223 -0.208 0.000 2.017 265 L HA -0.221 4.120 4.340 0.001 0.000 0.208 265 L C 2.614 179.438 176.870 -0.078 0.000 1.073 265 L CA 1.478 56.205 54.840 -0.187 0.000 0.745 265 L CB -0.485 41.400 42.059 -0.289 0.000 0.894 265 L HN 0.203 nan 8.230 nan 0.000 0.432 266 K N -0.576 119.793 120.400 -0.051 0.000 2.103 266 K HA -0.264 4.056 4.320 0.001 0.000 0.207 266 K C 2.265 178.876 176.600 0.018 0.000 1.048 266 K CA 1.646 57.923 56.287 -0.017 0.000 0.930 266 K CB -0.232 32.267 32.500 -0.002 0.000 0.716 266 K HN 0.147 nan 8.250 nan 0.000 0.444 267 Y N 1.497 121.754 120.300 -0.072 0.000 2.200 267 Y HA -0.186 4.365 4.550 0.002 0.000 0.290 267 Y C 2.210 178.073 175.900 -0.062 0.000 1.137 267 Y CA 1.789 59.853 58.100 -0.059 0.000 1.163 267 Y CB -0.044 38.385 38.460 -0.053 0.000 0.988 267 Y HN -0.054 nan 8.280 nan 0.000 0.518 268 K N 0.083 120.482 120.400 -0.002 0.000 2.103 268 K HA -0.204 4.117 4.320 0.001 0.000 0.207 268 K C 2.171 178.682 176.600 -0.149 0.000 1.048 268 K CA 1.215 57.451 56.287 -0.084 0.000 0.930 268 K CB -0.359 32.131 32.500 -0.017 0.000 0.716 268 K HN 0.413 nan 8.250 nan 0.000 0.444 269 A N 1.350 124.099 122.820 -0.119 0.000 1.873 269 A HA -0.143 4.178 4.320 0.001 0.000 0.215 269 A C 2.092 179.578 177.584 -0.164 0.000 1.186 269 A CA 1.350 53.317 52.037 -0.115 0.000 0.616 269 A CB -0.449 18.505 19.000 -0.077 0.000 0.823 269 A HN 0.463 nan 8.150 nan 0.000 0.442 270 I N -1.067 119.385 120.570 -0.197 0.000 2.500 270 I HA -0.123 4.048 4.170 0.001 0.000 0.252 270 I C 2.519 178.457 176.117 -0.299 0.000 1.142 270 I CA 1.302 62.475 61.300 -0.212 0.000 1.451 270 I CB -0.016 37.879 38.000 -0.175 0.000 1.093 270 I HN 0.346 nan 8.210 nan 0.000 0.430 271 S N 0.372 115.805 115.700 -0.446 0.000 2.419 271 S HA -0.274 4.196 4.470 0.001 0.000 0.233 271 S C 1.928 176.356 174.600 -0.286 0.000 1.016 271 S CA 1.852 59.792 58.200 -0.434 0.000 0.974 271 S CB -0.316 62.545 63.200 -0.564 0.000 0.786 271 S HN 0.584 nan 8.310 nan 0.000 0.492 272 E N 0.161 120.198 120.200 -0.271 0.000 2.158 272 E HA -0.083 4.268 4.350 0.001 0.000 0.191 272 E C 2.005 178.316 176.600 -0.482 0.000 0.982 272 E CA 0.758 56.979 56.400 -0.299 0.000 0.823 272 E CB -0.164 29.409 29.700 -0.211 0.000 0.766 272 E HN 0.680 nan 8.360 nan 0.000 0.468 273 E N 0.397 120.389 120.200 -0.347 0.000 2.204 273 E HA -0.141 4.210 4.350 0.001 0.000 0.194 273 E C 2.080 178.529 176.600 -0.252 0.000 0.989 273 E CA 0.358 56.575 56.400 -0.306 0.000 0.824 273 E CB 0.050 29.651 29.700 -0.165 0.000 0.756 273 E HN 0.281 nan 8.360 nan 0.000 0.477 274 L N 0.966 122.058 121.223 -0.219 0.000 2.217 274 L HA -0.118 4.223 4.340 0.001 0.000 0.211 274 L C 1.143 177.936 176.870 -0.129 0.000 1.107 274 L CA 1.435 56.187 54.840 -0.145 0.000 0.783 274 L CB -0.421 41.558 42.059 -0.134 0.000 0.919 274 L HN 0.136 nan 8.230 nan 0.000 0.442 275 D N -0.523 119.762 120.400 -0.191 0.000 2.097 275 D HA -0.201 4.440 4.640 0.001 0.000 0.195 275 D C 2.007 178.313 176.300 0.010 0.000 0.989 275 D CA 1.288 55.226 54.000 -0.103 0.000 0.827 275 D CB -0.186 40.548 40.800 -0.109 0.000 0.966 275 D HN 0.440 nan 8.370 nan 0.000 0.456 276 H N 0.800 119.852 119.070 -0.030 0.000 2.326 276 H HA 0.089 4.646 4.556 0.001 0.000 0.301 276 H C 2.127 177.443 175.328 -0.021 0.000 1.081 276 H CA 1.111 57.145 56.048 -0.023 0.000 1.334 276 H CB -0.844 28.904 29.762 -0.023 0.000 1.385 276 H HN 0.105 nan 8.280 nan 0.000 0.504 277 A N 0.904 123.769 122.820 0.075 0.000 2.019 277 A HA -0.099 4.222 4.320 0.001 0.000 0.219 277 A C 2.238 179.834 177.584 0.020 0.000 1.164 277 A CA 0.992 53.049 52.037 0.034 0.000 0.644 277 A CB -0.687 18.314 19.000 0.003 0.000 0.805 277 A HN 0.254 nan 8.150 nan 0.000 0.449 278 L N -0.442 120.790 121.223 0.014 0.000 2.610 278 L HA 0.095 4.436 4.340 0.001 0.000 0.232 278 L C 0.969 177.850 176.870 0.018 0.000 1.149 278 L CA 0.972 55.817 54.840 0.008 0.000 0.872 278 L CB -0.455 41.602 42.059 -0.004 0.000 0.992 278 L HN 0.283 nan 8.230 nan 0.000 0.447 279 N N -1.442 117.277 118.700 0.032 0.000 2.294 279 N HA 0.020 4.761 4.740 0.001 0.000 0.186 279 N C 0.416 175.937 175.510 0.017 0.000 1.107 279 N CA 0.225 53.291 53.050 0.026 0.000 0.884 279 N CB 0.265 38.773 38.487 0.036 0.000 1.030 279 N HN 0.122 nan 8.380 nan 0.000 0.482 280 D N 0.593 121.004 120.400 0.019 0.000 2.346 280 D HA 0.084 4.724 4.640 0.001 0.000 0.248 280 D C 0.384 176.688 176.300 0.007 0.000 1.173 280 D CA 0.395 54.402 54.000 0.011 0.000 0.878 280 D CB -0.183 40.624 40.800 0.013 0.000 0.919 280 D HN 0.421 nan 8.370 nan 0.000 0.513 281 M N 0.000 119.604 119.600 0.007 0.000 2.572 281 M HA 0.000 4.481 4.480 0.001 0.000 0.227 281 M CA 0.000 55.303 55.300 0.005 0.000 0.988 281 M CB 0.000 32.602 32.600 0.004 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411