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_H 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 3.974 3.960 0.024 0.000 0.244 233 G C 0.000 174.899 174.900 -0.002 0.000 0.946 233 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 234 E N 1.431 121.632 120.200 0.002 0.000 2.152 234 E HA -0.053 4.312 4.350 0.024 0.000 0.192 234 E C 2.094 178.705 176.600 0.019 0.000 0.983 234 E CA 0.577 56.981 56.400 0.007 0.000 0.818 234 E CB -0.153 29.549 29.700 0.004 0.000 0.758 234 E HN 0.364 nan 8.360 nan 0.000 0.467 235 L N 0.563 121.797 121.223 0.019 0.000 2.131 235 L HA 0.069 4.424 4.340 0.024 0.000 0.206 235 L C 2.496 179.391 176.870 0.040 0.000 1.087 235 L CA 0.964 55.821 54.840 0.028 0.000 0.767 235 L CB -0.463 41.609 42.059 0.021 0.000 0.917 235 L HN 0.134 nan 8.230 nan 0.000 0.441 236 L N -1.624 119.619 121.223 0.034 0.000 2.017 236 L HA -0.252 4.102 4.340 0.024 0.000 0.208 236 L C 2.492 179.409 176.870 0.079 0.000 1.073 236 L CA 1.589 56.456 54.840 0.045 0.000 0.745 236 L CB -0.278 41.789 42.059 0.014 0.000 0.894 236 L HN 0.279 nan 8.230 nan 0.000 0.432 237 S N -0.295 115.440 115.700 0.059 0.000 2.365 237 S HA -0.292 4.192 4.470 0.024 0.000 0.225 237 S C 1.887 176.584 174.600 0.163 0.000 1.039 237 S CA 1.963 60.218 58.200 0.093 0.000 1.033 237 S CB -0.198 63.028 63.200 0.043 0.000 0.887 237 S HN 0.345 nan 8.310 nan 0.000 0.447 238 K N 1.432 121.900 120.400 0.113 0.000 2.097 238 K HA -0.106 4.228 4.320 0.024 0.000 0.206 238 K C 2.092 178.779 176.600 0.145 0.000 1.049 238 K CA 1.299 57.663 56.287 0.127 0.000 0.933 238 K CB -0.225 32.322 32.500 0.078 0.000 0.717 238 K HN 0.344 nan 8.250 nan 0.000 0.442 239 N N -0.250 118.525 118.700 0.124 0.000 2.142 239 N HA -0.210 4.544 4.740 0.024 0.000 0.186 239 N C 1.856 177.443 175.510 0.130 0.000 1.023 239 N CA 1.082 54.194 53.050 0.104 0.000 0.852 239 N CB -0.146 38.394 38.487 0.088 0.000 0.998 239 N HN 0.303 nan 8.380 nan 0.000 0.424 240 Y N 0.735 121.062 120.300 0.045 0.000 2.181 240 Y HA -0.249 4.316 4.550 0.024 0.000 0.288 240 Y C 2.714 178.651 175.900 0.061 0.000 1.146 240 Y CA 2.268 60.394 58.100 0.043 0.000 1.164 240 Y CB -0.491 37.996 38.460 0.045 0.000 0.982 240 Y HN 0.284 nan 8.280 nan 0.000 0.515 241 H N -0.293 118.829 119.070 0.086 0.000 2.326 241 H HA -0.132 4.438 4.556 0.024 0.000 0.301 241 H C 2.021 177.320 175.328 -0.047 0.000 1.081 241 H CA 2.250 58.300 56.048 0.003 0.000 1.334 241 H CB -0.463 29.330 29.762 0.052 0.000 1.385 241 H HN 0.373 nan 8.280 nan 0.000 0.504 242 L N 0.105 121.283 121.223 -0.076 0.000 2.046 242 L HA -0.157 4.198 4.340 0.024 0.000 0.208 242 L C 2.536 179.307 176.870 -0.164 0.000 1.077 242 L CA 1.688 56.449 54.840 -0.133 0.000 0.747 242 L CB -0.378 41.669 42.059 -0.019 0.000 0.896 242 L HN 0.437 nan 8.230 nan 0.000 0.432 243 E N 0.172 120.288 120.200 -0.140 0.000 2.051 243 E HA -0.229 4.135 4.350 0.024 0.000 0.192 243 E C 1.904 178.376 176.600 -0.214 0.000 0.991 243 E CA 1.635 57.943 56.400 -0.154 0.000 0.799 243 E CB -0.100 29.514 29.700 -0.143 0.000 0.748 243 E HN 0.568 nan 8.360 nan 0.000 0.449 244 N N 0.243 118.758 118.700 -0.307 0.000 2.166 244 N HA -0.159 4.595 4.740 0.024 0.000 0.186 244 N C 1.707 177.067 175.510 -0.250 0.000 1.019 244 N CA 0.590 53.463 53.050 -0.296 0.000 0.856 244 N CB 0.062 38.346 38.487 -0.337 0.000 0.993 244 N HN 0.069 nan 8.380 nan 0.000 0.426 245 E N 0.788 120.790 120.200 -0.332 0.000 2.077 245 E HA -0.116 4.248 4.350 0.024 0.000 0.193 245 E C 2.223 178.728 176.600 -0.159 0.000 0.989 245 E CA 0.652 56.892 56.400 -0.267 0.000 0.800 245 E CB -0.295 29.203 29.700 -0.336 0.000 0.746 245 E HN 0.196 nan 8.360 nan 0.000 0.452 246 V N 1.586 121.413 119.914 -0.145 0.000 2.261 246 V HA -0.270 3.864 4.120 0.024 0.000 0.246 246 V C 2.490 178.532 176.094 -0.086 0.000 1.047 246 V CA 1.890 64.132 62.300 -0.097 0.000 1.015 246 V CB -0.961 30.813 31.823 -0.082 0.000 0.642 246 V HN 0.255 nan 8.190 nan 0.000 0.446 247 A N 0.045 122.806 122.820 -0.099 0.000 1.908 247 A HA -0.301 4.033 4.320 0.024 0.000 0.218 247 A C 2.409 179.952 177.584 -0.069 0.000 1.181 247 A CA 2.353 54.342 52.037 -0.080 0.000 0.627 247 A CB -0.623 18.323 19.000 -0.090 0.000 0.818 247 A HN 0.518 nan 8.150 nan 0.000 0.445 248 R N -0.436 120.017 120.500 -0.079 0.000 2.070 248 R HA -0.075 4.279 4.340 0.024 0.000 0.233 248 R C 1.995 178.266 176.300 -0.048 0.000 1.137 248 R CA 1.799 57.863 56.100 -0.061 0.000 0.945 248 R CB -0.455 29.804 30.300 -0.068 0.000 0.845 248 R HN 0.491 nan 8.270 nan 0.000 0.430 249 L N 0.572 121.763 121.223 -0.054 0.000 2.275 249 L HA -0.127 4.228 4.340 0.024 0.000 0.215 249 L C 2.480 179.330 176.870 -0.034 0.000 1.119 249 L CA 1.273 56.089 54.840 -0.040 0.000 0.790 249 L CB -0.178 41.855 42.059 -0.042 0.000 0.919 249 L HN 0.224 nan 8.230 nan 0.000 0.443 250 K N -0.134 120.243 120.400 -0.039 0.000 2.076 250 K HA -0.175 4.160 4.320 0.024 0.000 0.204 250 K C 2.139 178.722 176.600 -0.028 0.000 1.051 250 K CA 0.843 57.111 56.287 -0.032 0.000 0.949 250 K CB 0.055 32.533 32.500 -0.035 0.000 0.726 250 K HN -0.076 nan 8.250 nan 0.000 0.443 251 K N 1.290 121.673 120.400 -0.029 0.000 2.063 251 K HA -0.151 4.183 4.320 0.024 0.000 0.208 251 K C 1.854 178.443 176.600 -0.018 0.000 1.048 251 K CA 1.047 57.319 56.287 -0.024 0.000 0.928 251 K CB -0.390 32.095 32.500 -0.025 0.000 0.713 251 K HN -0.038 nan 8.250 nan 0.000 0.442 252 L N 0.019 121.231 121.223 -0.019 0.000 1.994 252 L HA -0.140 4.214 4.340 0.024 0.000 0.208 252 L C 2.141 179.005 176.870 -0.011 0.000 1.071 252 L CA 1.436 56.268 54.840 -0.013 0.000 0.745 252 L CB -0.752 41.298 42.059 -0.014 0.000 0.892 252 L HN 0.046 nan 8.230 nan 0.000 0.431 253 V N -0.135 119.770 119.914 -0.014 0.000 2.317 253 V HA -0.372 3.763 4.120 0.024 0.000 0.251 253 V C 2.235 178.323 176.094 -0.011 0.000 1.065 253 V CA 2.109 64.401 62.300 -0.013 0.000 1.049 253 V CB -0.703 31.111 31.823 -0.016 0.000 0.651 253 V HN 0.485 nan 8.190 nan 0.000 0.450 254 D N -0.483 119.909 120.400 -0.014 0.000 2.123 254 D HA -0.120 4.534 4.640 0.024 0.000 0.200 254 D C 1.941 178.236 176.300 -0.007 0.000 0.976 254 D CA 1.160 55.151 54.000 -0.015 0.000 0.831 254 D CB -0.339 40.449 40.800 -0.019 0.000 0.974 254 D HN 0.426 nan 8.370 nan 0.000 0.469 255 D N 0.021 120.419 120.400 -0.004 0.000 2.117 255 D HA -0.099 4.556 4.640 0.024 0.000 0.197 255 D C 2.158 178.464 176.300 0.011 0.000 0.987 255 D CA 0.465 54.467 54.000 0.004 0.000 0.829 255 D CB -0.237 40.564 40.800 0.002 0.000 0.961 255 D HN 0.166 nan 8.370 nan 0.000 0.460 256 L N 0.751 121.979 121.223 0.007 0.000 2.156 256 L HA -0.070 4.284 4.340 0.024 0.000 0.208 256 L C 2.149 179.031 176.870 0.020 0.000 1.095 256 L CA 1.139 55.986 54.840 0.012 0.000 0.770 256 L CB -0.202 41.861 42.059 0.006 0.000 0.914 256 L HN -0.014 nan 8.230 nan 0.000 0.439 257 E N -0.599 119.610 120.200 0.015 0.000 2.274 257 E HA -0.169 4.195 4.350 0.024 0.000 0.194 257 E C 1.332 177.959 176.600 0.046 0.000 0.996 257 E CA 0.730 57.144 56.400 0.022 0.000 0.840 257 E CB 0.058 29.757 29.700 -0.001 0.000 0.772 257 E HN 0.465 nan 8.360 nan 0.000 0.491 258 D N 0.912 121.335 120.400 0.038 0.000 2.123 258 D HA -0.100 4.554 4.640 0.024 0.000 0.200 258 D C 1.667 178.026 176.300 0.099 0.000 0.976 258 D CA 0.841 54.878 54.000 0.063 0.000 0.831 258 D CB -0.007 40.813 40.800 0.033 0.000 0.974 258 D HN 0.196 nan 8.370 nan 0.000 0.469 259 E N 0.280 120.519 120.200 0.065 0.000 2.077 259 E HA -0.107 4.257 4.350 0.024 0.000 0.193 259 E C 2.351 178.990 176.600 0.065 0.000 0.989 259 E CA 0.416 56.850 56.400 0.057 0.000 0.800 259 E CB -0.058 29.663 29.700 0.034 0.000 0.746 259 E HN 0.231 nan 8.360 nan 0.000 0.452 260 L N 0.010 121.274 121.223 0.068 0.000 2.042 260 L HA -0.233 4.121 4.340 0.024 0.000 0.210 260 L C 2.533 179.465 176.870 0.103 0.000 1.076 260 L CA 1.288 56.167 54.840 0.065 0.000 0.749 260 L CB -0.435 41.657 42.059 0.056 0.000 0.893 260 L HN 0.203 nan 8.230 nan 0.000 0.432 261 Y N 0.380 120.682 120.300 0.002 0.000 2.181 261 Y HA -0.263 4.303 4.550 0.027 0.000 0.288 261 Y C 2.450 178.359 175.900 0.015 0.000 1.146 261 Y CA 1.237 59.341 58.100 0.007 0.000 1.164 261 Y CB -0.279 38.184 38.460 0.006 0.000 0.982 261 Y HN 0.120 nan 8.280 nan 0.000 0.515 262 A N -0.145 122.733 122.820 0.097 0.000 1.933 262 A HA -0.194 4.140 4.320 0.024 0.000 0.218 262 A C 2.111 179.677 177.584 -0.031 0.000 1.175 262 A CA 1.602 53.643 52.037 0.006 0.000 0.628 262 A CB -0.583 18.449 19.000 0.054 0.000 0.814 262 A HN 0.509 nan 8.150 nan 0.000 0.444 263 Q N -0.109 119.690 119.800 -0.001 0.000 2.170 263 Q HA -0.146 4.209 4.340 0.024 0.000 0.203 263 Q C 1.924 177.926 176.000 0.003 0.000 0.976 263 Q CA 1.440 57.248 55.803 0.008 0.000 0.858 263 Q CB -0.249 28.496 28.738 0.011 0.000 0.907 263 Q HN 0.677 nan 8.270 nan 0.000 0.433 264 K N 0.169 120.537 120.400 -0.053 0.000 2.103 264 K HA -0.005 4.330 4.320 0.024 0.000 0.204 264 K C 2.224 178.793 176.600 -0.051 0.000 1.052 264 K CA 0.547 56.802 56.287 -0.053 0.000 0.945 264 K CB 0.021 32.457 32.500 -0.105 0.000 0.722 264 K HN 0.186 nan 8.250 nan 0.000 0.443 265 L N 0.738 121.866 121.223 -0.157 0.000 2.093 265 L HA -0.158 4.196 4.340 0.024 0.000 0.208 265 L C 2.563 179.406 176.870 -0.046 0.000 1.085 265 L CA 1.179 55.937 54.840 -0.137 0.000 0.755 265 L CB -0.400 41.536 42.059 -0.204 0.000 0.904 265 L HN 0.168 nan 8.230 nan 0.000 0.435 266 K N -0.238 120.150 120.400 -0.019 0.000 2.057 266 K HA -0.244 4.090 4.320 0.024 0.000 0.206 266 K C 2.271 178.890 176.600 0.032 0.000 1.050 266 K CA 1.501 57.792 56.287 0.007 0.000 0.935 266 K CB -0.182 32.331 32.500 0.022 0.000 0.715 266 K HN 0.152 nan 8.250 nan 0.000 0.439 267 Y N 1.408 121.679 120.300 -0.048 0.000 2.263 267 Y HA -0.152 4.418 4.550 0.033 0.000 0.292 267 Y C 2.151 178.028 175.900 -0.038 0.000 1.130 267 Y CA 1.649 59.727 58.100 -0.037 0.000 1.179 267 Y CB 0.081 38.519 38.460 -0.035 0.000 0.998 267 Y HN -0.054 nan 8.280 nan 0.000 0.532 268 K N 0.078 120.512 120.400 0.057 0.000 2.097 268 K HA -0.154 4.180 4.320 0.024 0.000 0.206 268 K C 2.127 178.670 176.600 -0.095 0.000 1.049 268 K CA 1.152 57.431 56.287 -0.013 0.000 0.933 268 K CB -0.288 32.219 32.500 0.012 0.000 0.717 268 K HN 0.393 nan 8.250 nan 0.000 0.442 269 A N 1.357 124.130 122.820 -0.078 0.000 1.897 269 A HA -0.077 4.257 4.320 0.024 0.000 0.215 269 A C 2.053 179.582 177.584 -0.093 0.000 1.181 269 A CA 0.819 52.817 52.037 -0.066 0.000 0.620 269 A CB -0.374 18.602 19.000 -0.039 0.000 0.821 269 A HN 0.378 nan 8.150 nan 0.000 0.443 270 I N -0.495 119.991 120.570 -0.141 0.000 2.439 270 I HA -0.127 4.057 4.170 0.024 0.000 0.251 270 I C 2.518 178.504 176.117 -0.218 0.000 1.139 270 I CA 1.585 62.793 61.300 -0.154 0.000 1.438 270 I CB -0.246 37.660 38.000 -0.157 0.000 1.085 270 I HN 0.391 nan 8.210 nan 0.000 0.427 271 S N 0.442 115.933 115.700 -0.348 0.000 2.368 271 S HA -0.258 4.227 4.470 0.024 0.000 0.224 271 S C 1.933 176.416 174.600 -0.195 0.000 1.029 271 S CA 1.778 59.774 58.200 -0.341 0.000 0.988 271 S CB -0.166 62.758 63.200 -0.460 0.000 0.838 271 S HN 0.523 nan 8.310 nan 0.000 0.462 272 E N 0.400 120.507 120.200 -0.155 0.000 2.106 272 E HA -0.180 4.185 4.350 0.024 0.000 0.192 272 E C 2.046 178.592 176.600 -0.089 0.000 0.984 272 E CA 1.299 57.622 56.400 -0.128 0.000 0.806 272 E CB -0.216 29.445 29.700 -0.066 0.000 0.750 272 E HN 0.688 nan 8.360 nan 0.000 0.458 273 E N 0.298 120.483 120.200 -0.026 0.000 2.072 273 E HA -0.178 4.186 4.350 0.024 0.000 0.191 273 E C 2.185 178.791 176.600 0.010 0.000 0.985 273 E CA 0.727 57.152 56.400 0.042 0.000 0.801 273 E CB -0.104 29.601 29.700 0.007 0.000 0.750 273 E HN 0.302 nan 8.360 nan 0.000 0.452 274 L N 1.187 122.379 121.223 -0.052 0.000 2.083 274 L HA -0.201 4.154 4.340 0.024 0.000 0.209 274 L C 1.971 178.807 176.870 -0.057 0.000 1.083 274 L CA 2.188 56.997 54.840 -0.052 0.000 0.752 274 L CB -0.625 41.386 42.059 -0.081 0.000 0.899 274 L HN 0.238 nan 8.230 nan 0.000 0.433 275 D N -0.859 119.475 120.400 -0.110 0.000 2.123 275 D HA -0.249 4.405 4.640 0.024 0.000 0.196 275 D C 2.134 178.357 176.300 -0.129 0.000 0.992 275 D CA 1.409 55.319 54.000 -0.150 0.000 0.833 275 D CB 0.022 40.681 40.800 -0.236 0.000 0.954 275 D HN 0.405 nan 8.370 nan 0.000 0.455 276 H N -0.235 118.816 119.070 -0.032 0.000 2.299 276 H HA 0.038 4.586 4.556 -0.013 0.000 0.302 276 H C 2.064 177.378 175.328 -0.022 0.000 1.078 276 H CA 1.462 57.495 56.048 -0.025 0.000 1.323 276 H CB -0.648 29.099 29.762 -0.025 0.000 1.381 276 H HN 0.248 nan 8.280 nan 0.000 0.498 277 A N 0.760 123.644 122.820 0.106 0.000 1.978 277 A HA -0.137 4.197 4.320 0.024 0.000 0.220 277 A C 2.522 180.122 177.584 0.026 0.000 1.170 277 A CA 1.273 53.339 52.037 0.049 0.000 0.636 277 A CB -0.711 18.305 19.000 0.026 0.000 0.810 277 A HN 0.267 nan 8.150 nan 0.000 0.448 278 L N -0.458 120.772 121.223 0.012 0.000 2.240 278 L HA 0.032 4.386 4.340 0.024 0.000 0.211 278 L C 0.672 177.544 176.870 0.003 0.000 1.106 278 L CA 1.124 55.963 54.840 -0.001 0.000 0.793 278 L CB -0.121 41.928 42.059 -0.016 0.000 0.927 278 L HN 0.299 nan 8.230 nan 0.000 0.446 279 N N -1.010 117.697 118.700 0.013 0.000 2.273 279 N HA 0.062 4.816 4.740 0.024 0.000 0.231 279 N C 0.091 175.623 175.510 0.037 0.000 1.134 279 N CA 0.171 53.232 53.050 0.018 0.000 0.856 279 N CB 0.372 38.864 38.487 0.009 0.000 1.068 279 N HN 0.197 nan 8.380 nan 0.000 0.510 280 D N -0.026 120.396 120.400 0.036 0.000 2.407 280 D HA 0.114 4.768 4.640 0.024 0.000 0.208 280 D C 0.947 177.256 176.300 0.015 0.000 1.083 280 D CA 0.224 54.242 54.000 0.029 0.000 0.844 280 D CB 0.829 41.647 40.800 0.030 0.000 0.967 280 D HN 0.372 nan 8.370 nan 0.000 0.506 281 M N 0.000 119.607 119.600 0.012 0.000 2.572 281 M HA 0.000 4.494 4.480 0.024 0.000 0.227 281 M CA 0.000 55.304 55.300 0.007 0.000 0.988 281 M CB 0.000 32.603 32.600 0.005 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411