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_F DATA FIRST_RESID 233 DATA SEQUENCE GELLSKNYHL ENEVARLKKL VDDLEDELYA QKLKYKAISE ELDHALNDMT DATA SEQUENCE S 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 3.955 3.960 -0.008 0.000 0.244 233 G C 0.000 174.893 174.900 -0.012 0.000 0.946 233 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 234 E N -0.439 119.750 120.200 -0.017 0.000 2.118 234 E HA -0.093 4.252 4.350 -0.008 0.000 0.195 234 E C 2.287 178.870 176.600 -0.027 0.000 0.992 234 E CA 1.293 57.676 56.400 -0.029 0.000 0.804 234 E CB -0.076 29.606 29.700 -0.030 0.000 0.741 234 E HN 0.338 nan 8.360 nan 0.000 0.458 235 L N 0.510 121.725 121.223 -0.013 0.000 2.005 235 L HA -0.172 4.163 4.340 -0.008 0.000 0.207 235 L C 2.567 179.442 176.870 0.009 0.000 1.072 235 L CA 0.913 55.750 54.840 -0.005 0.000 0.744 235 L CB -0.262 41.796 42.059 -0.000 0.000 0.895 235 L HN 0.313 nan 8.230 nan 0.000 0.433 236 L N -0.733 120.498 121.223 0.013 0.000 2.051 236 L HA -0.330 4.005 4.340 -0.008 0.000 0.214 236 L C 2.822 179.730 176.870 0.062 0.000 1.076 236 L CA 1.871 56.729 54.840 0.029 0.000 0.758 236 L CB -0.507 41.558 42.059 0.010 0.000 0.890 236 L HN 0.355 nan 8.230 nan 0.000 0.433 237 S N -0.413 115.312 115.700 0.041 0.000 2.371 237 S HA -0.222 4.243 4.470 -0.008 0.000 0.224 237 S C 2.057 176.704 174.600 0.079 0.000 1.029 237 S CA 1.461 59.713 58.200 0.087 0.000 0.978 237 S CB -0.050 63.156 63.200 0.010 0.000 0.833 237 S HN 0.340 nan 8.310 nan 0.000 0.466 238 K N 1.133 121.508 120.400 -0.041 0.000 2.063 238 K HA -0.179 4.136 4.320 -0.008 0.000 0.208 238 K C 2.064 178.700 176.600 0.060 0.000 1.048 238 K CA 1.862 58.111 56.287 -0.063 0.000 0.928 238 K CB -0.440 32.025 32.500 -0.060 0.000 0.713 238 K HN 0.456 nan 8.250 nan 0.000 0.442 239 N N -0.316 118.432 118.700 0.081 0.000 2.149 239 N HA -0.249 4.486 4.740 -0.008 0.000 0.188 239 N C 1.688 177.296 175.510 0.163 0.000 1.019 239 N CA 1.610 54.719 53.050 0.099 0.000 0.857 239 N CB -0.277 38.260 38.487 0.083 0.000 0.997 239 N HN 0.423 nan 8.380 nan 0.000 0.426 240 Y N 0.134 120.489 120.300 0.091 0.000 2.133 240 Y HA -0.182 4.369 4.550 0.002 0.000 0.287 240 Y C 2.356 178.341 175.900 0.141 0.000 1.134 240 Y CA 1.881 60.047 58.100 0.109 0.000 1.133 240 Y CB -0.406 38.133 38.460 0.131 0.000 0.987 240 Y HN 0.305 nan 8.280 nan 0.000 0.502 241 H N -0.145 118.917 119.070 -0.014 0.000 2.390 241 H HA -0.216 4.334 4.556 -0.010 0.000 0.298 241 H C 2.219 177.478 175.328 -0.114 0.000 1.106 241 H CA 1.692 57.677 56.048 -0.106 0.000 1.297 241 H CB -0.171 29.585 29.762 -0.010 0.000 1.375 241 H HN 0.389 nan 8.280 nan 0.000 0.509 242 L N 0.653 121.921 121.223 0.075 0.000 2.093 242 L HA -0.136 4.199 4.340 -0.008 0.000 0.208 242 L C 2.508 179.361 176.870 -0.028 0.000 1.085 242 L CA 0.805 55.657 54.840 0.021 0.000 0.755 242 L CB -0.170 41.907 42.059 0.030 0.000 0.904 242 L HN 0.259 nan 8.230 nan 0.000 0.435 243 E N 0.184 120.355 120.200 -0.048 0.000 2.106 243 E HA -0.164 4.181 4.350 -0.008 0.000 0.192 243 E C 1.793 178.316 176.600 -0.128 0.000 0.984 243 E CA 0.939 57.298 56.400 -0.068 0.000 0.806 243 E CB -0.212 29.462 29.700 -0.044 0.000 0.750 243 E HN 0.541 nan 8.360 nan 0.000 0.458 244 N N 1.124 119.684 118.700 -0.234 0.000 2.171 244 N HA -0.148 4.587 4.740 -0.008 0.000 0.184 244 N C 1.835 177.261 175.510 -0.141 0.000 1.021 244 N CA 0.865 53.772 53.050 -0.239 0.000 0.854 244 N CB -0.318 37.940 38.487 -0.381 0.000 0.994 244 N HN 0.164 nan 8.380 nan 0.000 0.426 245 E N 1.061 121.195 120.200 -0.111 0.000 2.085 245 E HA -0.083 4.262 4.350 -0.008 0.000 0.194 245 E C 1.807 178.378 176.600 -0.047 0.000 0.994 245 E CA 0.702 57.064 56.400 -0.064 0.000 0.801 245 E CB -0.188 29.491 29.700 -0.035 0.000 0.743 245 E HN 0.027 nan 8.360 nan 0.000 0.453 246 V N 0.608 120.496 119.914 -0.044 0.000 2.343 246 V HA -0.282 3.833 4.120 -0.008 0.000 0.247 246 V C 2.304 178.377 176.094 -0.035 0.000 1.051 246 V CA 1.841 64.122 62.300 -0.032 0.000 1.036 246 V CB -0.883 30.925 31.823 -0.024 0.000 0.654 246 V HN 0.470 nan 8.190 nan 0.000 0.451 247 A N -0.211 122.580 122.820 -0.048 0.000 1.873 247 A HA -0.228 4.087 4.320 -0.008 0.000 0.215 247 A C 2.399 179.959 177.584 -0.039 0.000 1.186 247 A CA 1.889 53.901 52.037 -0.043 0.000 0.616 247 A CB -0.565 18.403 19.000 -0.053 0.000 0.823 247 A HN 0.464 nan 8.150 nan 0.000 0.442 248 R N -0.962 119.509 120.500 -0.048 0.000 2.094 248 R HA -0.169 4.166 4.340 -0.008 0.000 0.239 248 R C 1.895 178.178 176.300 -0.028 0.000 1.137 248 R CA 1.795 57.871 56.100 -0.040 0.000 0.943 248 R CB -0.410 29.862 30.300 -0.047 0.000 0.850 248 R HN 0.383 nan 8.270 nan 0.000 0.433 249 L N 1.412 122.619 121.223 -0.027 0.000 2.083 249 L HA -0.132 4.203 4.340 -0.008 0.000 0.209 249 L C 2.128 178.989 176.870 -0.016 0.000 1.083 249 L CA 1.740 56.569 54.840 -0.019 0.000 0.752 249 L CB -0.583 41.466 42.059 -0.017 0.000 0.899 249 L HN 0.152 nan 8.230 nan 0.000 0.433 250 K N -0.926 119.464 120.400 -0.018 0.000 2.147 250 K HA -0.182 4.133 4.320 -0.008 0.000 0.205 250 K C 2.135 178.727 176.600 -0.014 0.000 1.049 250 K CA 0.706 56.984 56.287 -0.015 0.000 0.936 250 K CB -0.028 32.463 32.500 -0.015 0.000 0.722 250 K HN 0.116 nan 8.250 nan 0.000 0.446 251 K N 1.006 121.396 120.400 -0.016 0.000 2.025 251 K HA -0.091 4.224 4.320 -0.008 0.000 0.207 251 K C 2.065 178.660 176.600 -0.010 0.000 1.049 251 K CA 0.967 57.246 56.287 -0.013 0.000 0.933 251 K CB -0.193 32.298 32.500 -0.015 0.000 0.714 251 K HN 0.006 nan 8.250 nan 0.000 0.438 252 L N 0.699 121.916 121.223 -0.010 0.000 2.046 252 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 252 L C 2.409 179.277 176.870 -0.004 0.000 1.077 252 L CA 1.155 55.991 54.840 -0.007 0.000 0.747 252 L CB -0.884 41.170 42.059 -0.008 0.000 0.896 252 L HN -0.100 nan 8.230 nan 0.000 0.432 253 V N -0.630 119.281 119.914 -0.005 0.000 2.295 253 V HA -0.300 3.816 4.120 -0.008 0.000 0.246 253 V C 2.243 178.337 176.094 -0.001 0.000 1.049 253 V CA 1.924 64.222 62.300 -0.003 0.000 1.024 253 V CB -0.558 31.263 31.823 -0.005 0.000 0.648 253 V HN 0.433 nan 8.190 nan 0.000 0.447 254 D N -0.159 120.238 120.400 -0.005 0.000 2.144 254 D HA -0.190 4.446 4.640 -0.008 0.000 0.199 254 D C 1.763 178.062 176.300 -0.000 0.000 0.984 254 D CA 1.227 55.224 54.000 -0.006 0.000 0.834 254 D CB -0.080 40.714 40.800 -0.010 0.000 0.955 254 D HN 0.377 nan 8.370 nan 0.000 0.465 255 D N -0.471 119.930 120.400 0.001 0.000 2.117 255 D HA -0.094 4.541 4.640 -0.008 0.000 0.197 255 D C 2.136 178.443 176.300 0.013 0.000 0.987 255 D CA 0.549 54.553 54.000 0.006 0.000 0.829 255 D CB -0.190 40.612 40.800 0.003 0.000 0.961 255 D HN 0.295 nan 8.370 nan 0.000 0.460 256 L N 0.546 121.776 121.223 0.011 0.000 2.093 256 L HA -0.099 4.236 4.340 -0.008 0.000 0.208 256 L C 2.209 179.093 176.870 0.025 0.000 1.085 256 L CA 0.983 55.832 54.840 0.015 0.000 0.755 256 L CB -0.188 41.876 42.059 0.009 0.000 0.904 256 L HN -0.001 nan 8.230 nan 0.000 0.435 257 E N -0.247 119.967 120.200 0.022 0.000 2.204 257 E HA -0.195 4.150 4.350 -0.008 0.000 0.194 257 E C 1.516 178.151 176.600 0.058 0.000 0.989 257 E CA 0.875 57.295 56.400 0.034 0.000 0.824 257 E CB 0.088 29.798 29.700 0.016 0.000 0.756 257 E HN 0.451 nan 8.360 nan 0.000 0.477 258 D N 0.806 121.232 120.400 0.044 0.000 2.091 258 D HA -0.117 4.518 4.640 -0.008 0.000 0.199 258 D C 1.709 178.064 176.300 0.093 0.000 0.980 258 D CA 0.847 54.886 54.000 0.063 0.000 0.831 258 D CB -0.122 40.697 40.800 0.033 0.000 0.987 258 D HN 0.194 nan 8.370 nan 0.000 0.460 259 E N 0.426 120.661 120.200 0.059 0.000 2.070 259 E HA -0.175 4.170 4.350 -0.008 0.000 0.197 259 E C 2.371 179.007 176.600 0.060 0.000 1.004 259 E CA 0.626 57.057 56.400 0.052 0.000 0.805 259 E CB -0.160 29.559 29.700 0.031 0.000 0.744 259 E HN 0.234 nan 8.360 nan 0.000 0.451 260 L N -0.303 120.958 121.223 0.063 0.000 2.083 260 L HA -0.216 4.119 4.340 -0.008 0.000 0.209 260 L C 2.462 179.377 176.870 0.075 0.000 1.083 260 L CA 1.198 56.069 54.840 0.052 0.000 0.752 260 L CB -0.333 41.754 42.059 0.047 0.000 0.899 260 L HN 0.193 nan 8.230 nan 0.000 0.433 261 Y N -0.002 120.300 120.300 0.004 0.000 2.314 261 Y HA -0.188 4.357 4.550 -0.008 0.000 0.293 261 Y C 2.407 178.317 175.900 0.017 0.000 1.129 261 Y CA 1.020 59.125 58.100 0.009 0.000 1.201 261 Y CB -0.091 38.373 38.460 0.007 0.000 0.999 261 Y HN 0.121 nan 8.280 nan 0.000 0.541 262 A N -0.262 122.639 122.820 0.135 0.000 1.898 262 A HA -0.241 4.074 4.320 -0.008 0.000 0.216 262 A C 2.086 179.671 177.584 0.001 0.000 1.181 262 A CA 1.825 53.904 52.037 0.071 0.000 0.620 262 A CB -0.765 18.282 19.000 0.079 0.000 0.819 262 A HN 0.511 nan 8.150 nan 0.000 0.442 263 Q N 0.188 119.990 119.800 0.004 0.000 2.119 263 Q HA -0.171 4.164 4.340 -0.008 0.000 0.201 263 Q C 1.945 177.935 176.000 -0.016 0.000 0.972 263 Q CA 2.183 57.988 55.803 0.003 0.000 0.847 263 Q CB -0.260 28.480 28.738 0.003 0.000 0.903 263 Q HN 0.627 nan 8.270 nan 0.000 0.433 264 K N -0.290 120.057 120.400 -0.088 0.000 2.097 264 K HA -0.102 4.213 4.320 -0.008 0.000 0.206 264 K C 1.597 178.130 176.600 -0.112 0.000 1.049 264 K CA 1.477 57.685 56.287 -0.133 0.000 0.933 264 K CB -0.291 32.047 32.500 -0.270 0.000 0.717 264 K HN 0.350 nan 8.250 nan 0.000 0.442 265 L N 0.244 121.369 121.223 -0.164 0.000 2.179 265 L HA -0.013 4.322 4.340 -0.008 0.000 0.208 265 L C 2.410 179.267 176.870 -0.021 0.000 1.096 265 L CA 0.872 55.648 54.840 -0.107 0.000 0.779 265 L CB -0.337 41.662 42.059 -0.100 0.000 0.922 265 L HN 0.143 nan 8.230 nan 0.000 0.443 266 K N -0.372 120.032 120.400 0.006 0.000 2.057 266 K HA -0.225 4.090 4.320 -0.008 0.000 0.207 266 K C 2.172 178.797 176.600 0.041 0.000 1.049 266 K CA 1.652 57.953 56.287 0.024 0.000 0.931 266 K CB -0.315 32.207 32.500 0.036 0.000 0.714 266 K HN 0.164 nan 8.250 nan 0.000 0.440 267 Y N 2.208 122.479 120.300 -0.047 0.000 2.145 267 Y HA -0.247 4.298 4.550 -0.008 0.000 0.286 267 Y C 2.365 178.241 175.900 -0.040 0.000 1.145 267 Y CA 1.676 59.752 58.100 -0.041 0.000 1.148 267 Y CB -0.029 38.403 38.460 -0.047 0.000 0.981 267 Y HN -0.087 nan 8.280 nan 0.000 0.507 268 K N -0.192 120.230 120.400 0.037 0.000 2.097 268 K HA -0.185 4.130 4.320 -0.008 0.000 0.206 268 K C 2.125 178.667 176.600 -0.098 0.000 1.049 268 K CA 1.120 57.384 56.287 -0.038 0.000 0.933 268 K CB -0.291 32.208 32.500 -0.001 0.000 0.717 268 K HN 0.425 nan 8.250 nan 0.000 0.442 269 A N 1.169 123.945 122.820 -0.072 0.000 1.874 269 A HA -0.087 4.228 4.320 -0.008 0.000 0.214 269 A C 2.052 179.589 177.584 -0.079 0.000 1.189 269 A CA 0.995 53.000 52.037 -0.053 0.000 0.615 269 A CB -0.438 18.546 19.000 -0.026 0.000 0.830 269 A HN 0.402 nan 8.150 nan 0.000 0.443 270 I N -0.590 119.912 120.570 -0.113 0.000 2.394 270 I HA -0.176 3.989 4.170 -0.008 0.000 0.251 270 I C 2.605 178.608 176.117 -0.190 0.000 1.136 270 I CA 1.519 62.745 61.300 -0.124 0.000 1.425 270 I CB 0.004 37.936 38.000 -0.115 0.000 1.079 270 I HN 0.367 nan 8.210 nan 0.000 0.425 271 S N 0.383 115.887 115.700 -0.327 0.000 2.368 271 S HA -0.278 4.187 4.470 -0.008 0.000 0.225 271 S C 1.941 176.431 174.600 -0.184 0.000 1.030 271 S CA 1.926 59.925 58.200 -0.335 0.000 0.999 271 S CB -0.293 62.616 63.200 -0.485 0.000 0.844 271 S HN 0.557 nan 8.310 nan 0.000 0.459 272 E N 0.444 120.561 120.200 -0.137 0.000 2.058 272 E HA -0.143 4.202 4.350 -0.008 0.000 0.194 272 E C 2.303 178.894 176.600 -0.016 0.000 0.997 272 E CA 1.445 57.797 56.400 -0.079 0.000 0.801 272 E CB -0.056 29.632 29.700 -0.020 0.000 0.746 272 E HN 0.468 nan 8.360 nan 0.000 0.450 273 E N 0.546 120.751 120.200 0.009 0.000 2.038 273 E HA -0.217 4.128 4.350 -0.008 0.000 0.195 273 E C 2.140 178.752 176.600 0.020 0.000 1.000 273 E CA 0.655 57.086 56.400 0.053 0.000 0.803 273 E CB -0.516 29.190 29.700 0.009 0.000 0.750 273 E HN 0.290 nan 8.360 nan 0.000 0.448 274 L N 1.834 123.033 121.223 -0.040 0.000 2.051 274 L HA -0.251 4.084 4.340 -0.008 0.000 0.214 274 L C 1.622 178.458 176.870 -0.057 0.000 1.076 274 L CA 1.975 56.785 54.840 -0.050 0.000 0.758 274 L CB -0.719 41.292 42.059 -0.080 0.000 0.890 274 L HN 0.081 nan 8.230 nan 0.000 0.433 275 D N -1.361 118.977 120.400 -0.104 0.000 2.117 275 D HA -0.189 4.446 4.640 -0.008 0.000 0.197 275 D C 2.045 178.248 176.300 -0.162 0.000 0.987 275 D CA 1.074 54.980 54.000 -0.156 0.000 0.829 275 D CB -0.204 40.452 40.800 -0.240 0.000 0.961 275 D HN 0.503 nan 8.370 nan 0.000 0.460 276 H N 0.704 119.755 119.070 -0.032 0.000 2.326 276 H HA 0.054 4.605 4.556 -0.008 0.000 0.301 276 H C 2.163 177.478 175.328 -0.022 0.000 1.081 276 H CA 1.238 57.271 56.048 -0.024 0.000 1.334 276 H CB -0.312 29.435 29.762 -0.024 0.000 1.385 276 H HN 0.076 nan 8.280 nan 0.000 0.504 277 A N 1.180 124.056 122.820 0.094 0.000 1.948 277 A HA -0.145 4.170 4.320 -0.008 0.000 0.220 277 A C 2.633 180.229 177.584 0.020 0.000 1.177 277 A CA 1.335 53.397 52.037 0.042 0.000 0.636 277 A CB -0.868 18.145 19.000 0.020 0.000 0.815 277 A HN 0.302 nan 8.150 nan 0.000 0.449 278 L N -1.174 120.051 121.223 0.003 0.000 2.341 278 L HA -0.012 4.323 4.340 -0.008 0.000 0.214 278 L C 1.800 178.667 176.870 -0.005 0.000 1.115 278 L CA 0.717 55.553 54.840 -0.007 0.000 0.820 278 L CB -0.212 41.834 42.059 -0.021 0.000 0.944 278 L HN 0.435 nan 8.230 nan 0.000 0.452 279 N N -1.233 117.467 118.700 -0.001 0.000 2.317 279 N HA -0.010 4.725 4.740 -0.008 0.000 0.199 279 N C 0.196 175.719 175.510 0.022 0.000 1.145 279 N CA 0.250 53.299 53.050 -0.001 0.000 0.882 279 N CB 0.595 39.068 38.487 -0.024 0.000 1.113 279 N HN 0.134 nan 8.380 nan 0.000 0.486 280 D N 1.202 121.632 120.400 0.049 0.000 2.352 280 D HA 0.128 4.763 4.640 -0.008 0.000 0.236 280 D C 1.431 177.749 176.300 0.030 0.000 1.148 280 D CA 0.019 54.053 54.000 0.056 0.000 0.844 280 D CB -0.153 40.703 40.800 0.093 0.000 0.933 280 D HN 0.251 nan 8.370 nan 0.000 0.507 281 M N -0.075 119.537 119.600 0.020 0.000 2.426 281 M HA -0.170 4.305 4.480 -0.008 0.000 0.261 281 M C 2.085 178.391 176.300 0.010 0.000 1.068 281 M CA 1.219 56.526 55.300 0.012 0.000 1.066 281 M CB -0.782 31.822 32.600 0.007 0.000 1.399 281 M HN 0.068 nan 8.290 nan 0.000 0.449 282 T N -2.611 111.950 114.554 0.012 0.000 2.792 282 T HA -0.147 4.198 4.350 -0.008 0.000 0.268 282 T C 1.075 175.780 174.700 0.007 0.000 1.059 282 T CA 1.464 63.571 62.100 0.010 0.000 1.136 282 T CB -0.226 68.650 68.868 0.013 0.000 0.846 282 T HN 0.384 nan 8.240 nan 0.000 0.489 283 S N 0.000 115.705 115.700 0.008 0.000 2.498 283 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 283 S CA 0.000 58.202 58.200 0.003 0.000 1.107 283 S CB 0.000 63.200 63.200 0.000 0.000 0.593 283 S HN 0.000 nan 8.310 nan 0.000 0.517