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_D 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 3.960 3.960 0.000 0.000 0.244 233 G C 0.000 174.883 174.900 -0.028 0.000 0.946 233 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 234 E N 0.515 120.707 120.200 -0.014 0.000 2.106 234 E HA -0.031 4.319 4.350 0.000 0.000 0.192 234 E C 2.369 178.964 176.600 -0.007 0.000 0.984 234 E CA 1.004 57.401 56.400 -0.005 0.000 0.806 234 E CB 0.037 29.740 29.700 0.006 0.000 0.750 234 E HN 0.368 nan 8.360 nan 0.000 0.458 235 L N 0.066 121.283 121.223 -0.009 0.000 2.217 235 L HA -0.039 4.301 4.340 0.000 0.000 0.211 235 L C 1.905 178.764 176.870 -0.019 0.000 1.107 235 L CA 0.897 55.733 54.840 -0.008 0.000 0.783 235 L CB -0.283 41.774 42.059 -0.004 0.000 0.919 235 L HN 0.274 nan 8.230 nan 0.000 0.442 236 L N -1.248 119.956 121.223 -0.031 0.000 2.027 236 L HA -0.126 4.214 4.340 0.000 0.000 0.206 236 L C 2.478 179.306 176.870 -0.071 0.000 1.074 236 L CA 1.784 56.599 54.840 -0.041 0.000 0.745 236 L CB -1.069 40.958 42.059 -0.055 0.000 0.898 236 L HN 0.297 nan 8.230 nan 0.000 0.433 237 S N 0.010 115.641 115.700 -0.114 0.000 2.368 237 S HA -0.222 4.248 4.470 0.000 0.000 0.225 237 S C 1.841 176.232 174.600 -0.348 0.000 1.030 237 S CA 1.581 59.626 58.200 -0.258 0.000 0.999 237 S CB -0.190 62.907 63.200 -0.172 0.000 0.844 237 S HN 0.362 nan 8.310 nan 0.000 0.459 238 K N 2.720 123.051 120.400 -0.115 0.000 2.097 238 K HA -0.078 4.242 4.320 0.000 0.000 0.206 238 K C 1.832 178.422 176.600 -0.017 0.000 1.049 238 K CA 1.599 57.878 56.287 -0.014 0.000 0.933 238 K CB -0.531 31.986 32.500 0.028 0.000 0.717 238 K HN 0.386 nan 8.250 nan 0.000 0.442 239 N N -0.802 117.886 118.700 -0.020 0.000 2.142 239 N HA -0.207 4.533 4.740 0.000 0.000 0.186 239 N C 1.834 177.357 175.510 0.022 0.000 1.023 239 N CA 1.258 54.312 53.050 0.007 0.000 0.852 239 N CB -0.221 38.273 38.487 0.013 0.000 0.998 239 N HN 0.375 nan 8.380 nan 0.000 0.424 240 Y N 1.337 121.547 120.300 -0.149 0.000 2.128 240 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 240 Y C 2.565 178.423 175.900 -0.069 0.000 1.154 240 Y CA 1.971 59.985 58.100 -0.143 0.000 1.149 240 Y CB -0.258 38.064 38.460 -0.230 0.000 0.976 240 Y HN 0.279 nan 8.280 nan 0.000 0.505 241 H N -0.393 118.715 119.070 0.063 0.000 2.357 241 H HA -0.128 4.428 4.556 0.000 0.000 0.301 241 H C 2.416 177.708 175.328 -0.059 0.000 1.082 241 H CA 1.683 57.719 56.048 -0.021 0.000 1.342 241 H CB -0.674 29.110 29.762 0.037 0.000 1.389 241 H HN 0.397 nan 8.280 nan 0.000 0.511 242 L N 0.344 121.610 121.223 0.073 0.000 2.056 242 L HA -0.152 4.188 4.340 0.000 0.000 0.207 242 L C 2.625 179.483 176.870 -0.020 0.000 1.078 242 L CA 1.167 56.023 54.840 0.026 0.000 0.749 242 L CB -0.263 41.811 42.059 0.024 0.000 0.901 242 L HN 0.184 nan 8.230 nan 0.000 0.433 243 E N 0.393 120.564 120.200 -0.049 0.000 2.070 243 E HA -0.243 4.107 4.350 0.000 0.000 0.197 243 E C 1.948 178.480 176.600 -0.114 0.000 1.004 243 E CA 1.650 58.002 56.400 -0.080 0.000 0.805 243 E CB 0.068 29.710 29.700 -0.097 0.000 0.744 243 E HN 0.374 nan 8.360 nan 0.000 0.451 244 N N 0.521 119.112 118.700 -0.181 0.000 2.120 244 N HA -0.153 4.587 4.740 0.000 0.000 0.188 244 N C 1.596 177.057 175.510 -0.080 0.000 1.024 244 N CA 0.985 53.936 53.050 -0.164 0.000 0.852 244 N CB -0.274 38.078 38.487 -0.224 0.000 1.003 244 N HN 0.194 nan 8.380 nan 0.000 0.424 245 E N 0.649 120.821 120.200 -0.047 0.000 2.110 245 E HA -0.075 4.275 4.350 0.000 0.000 0.193 245 E C 2.039 178.623 176.600 -0.027 0.000 0.988 245 E CA 0.426 56.810 56.400 -0.027 0.000 0.804 245 E CB -0.118 29.577 29.700 -0.009 0.000 0.745 245 E HN 0.123 nan 8.360 nan 0.000 0.458 246 V N 1.277 121.174 119.914 -0.030 0.000 2.307 246 V HA -0.238 3.883 4.120 0.000 0.000 0.245 246 V C 2.451 178.528 176.094 -0.029 0.000 1.045 246 V CA 1.709 63.994 62.300 -0.025 0.000 1.024 246 V CB -0.785 31.024 31.823 -0.023 0.000 0.651 246 V HN 0.243 nan 8.190 nan 0.000 0.449 247 A N 0.050 122.846 122.820 -0.040 0.000 1.908 247 A HA -0.280 4.040 4.320 0.000 0.000 0.218 247 A C 2.398 179.963 177.584 -0.031 0.000 1.181 247 A CA 2.246 54.261 52.037 -0.038 0.000 0.627 247 A CB -0.578 18.391 19.000 -0.051 0.000 0.818 247 A HN 0.504 nan 8.150 nan 0.000 0.445 248 R N -0.378 120.102 120.500 -0.033 0.000 2.070 248 R HA -0.070 4.270 4.340 0.000 0.000 0.232 248 R C 2.024 178.313 176.300 -0.019 0.000 1.138 248 R CA 1.773 57.858 56.100 -0.025 0.000 0.936 248 R CB -0.487 29.797 30.300 -0.027 0.000 0.839 248 R HN 0.483 nan 8.270 nan 0.000 0.429 249 L N 0.869 122.081 121.223 -0.018 0.000 2.191 249 L HA -0.165 4.175 4.340 0.000 0.000 0.212 249 L C 2.554 179.417 176.870 -0.012 0.000 1.103 249 L CA 1.372 56.204 54.840 -0.013 0.000 0.769 249 L CB -0.297 41.755 42.059 -0.012 0.000 0.908 249 L HN 0.233 nan 8.230 nan 0.000 0.438 250 K N 0.231 120.623 120.400 -0.014 0.000 2.002 250 K HA -0.231 4.089 4.320 0.000 0.000 0.209 250 K C 2.185 178.778 176.600 -0.012 0.000 1.048 250 K CA 1.411 57.690 56.287 -0.013 0.000 0.930 250 K CB -0.144 32.347 32.500 -0.015 0.000 0.714 250 K HN 0.153 nan 8.250 nan 0.000 0.438 251 K N 1.007 121.399 120.400 -0.013 0.000 2.074 251 K HA -0.200 4.120 4.320 0.000 0.000 0.209 251 K C 2.160 178.755 176.600 -0.008 0.000 1.048 251 K CA 1.122 57.402 56.287 -0.011 0.000 0.926 251 K CB -0.125 32.368 32.500 -0.011 0.000 0.713 251 K HN -0.039 nan 8.250 nan 0.000 0.444 252 L N 0.871 122.089 121.223 -0.008 0.000 2.013 252 L HA -0.195 4.145 4.340 0.000 0.000 0.212 252 L C 2.192 179.061 176.870 -0.003 0.000 1.073 252 L CA 1.412 56.249 54.840 -0.005 0.000 0.753 252 L CB -0.556 41.499 42.059 -0.006 0.000 0.890 252 L HN 0.033 nan 8.230 nan 0.000 0.432 253 V N -0.391 119.520 119.914 -0.005 0.000 2.287 253 V HA -0.320 3.800 4.120 0.000 0.000 0.248 253 V C 2.212 178.305 176.094 -0.002 0.000 1.053 253 V CA 2.006 64.304 62.300 -0.003 0.000 1.027 253 V CB -0.713 31.107 31.823 -0.005 0.000 0.646 253 V HN 0.428 nan 8.190 nan 0.000 0.447 254 D N -0.109 120.287 120.400 -0.006 0.000 2.149 254 D HA -0.157 4.484 4.640 0.000 0.000 0.198 254 D C 1.901 178.200 176.300 -0.002 0.000 0.990 254 D CA 1.324 55.319 54.000 -0.008 0.000 0.839 254 D CB -0.347 40.445 40.800 -0.012 0.000 0.948 254 D HN 0.427 nan 8.370 nan 0.000 0.460 255 D N -0.182 120.219 120.400 0.001 0.000 2.097 255 D HA -0.058 4.582 4.640 0.000 0.000 0.197 255 D C 2.234 178.542 176.300 0.014 0.000 0.984 255 D CA 0.403 54.407 54.000 0.006 0.000 0.826 255 D CB -0.306 40.496 40.800 0.005 0.000 0.973 255 D HN 0.206 nan 8.370 nan 0.000 0.460 256 L N 0.702 121.932 121.223 0.011 0.000 2.131 256 L HA -0.125 4.215 4.340 0.000 0.000 0.210 256 L C 2.233 179.118 176.870 0.025 0.000 1.092 256 L CA 1.043 55.893 54.840 0.015 0.000 0.759 256 L CB -0.213 41.851 42.059 0.009 0.000 0.903 256 L HN 0.033 nan 8.230 nan 0.000 0.435 257 E N -0.348 119.866 120.200 0.022 0.000 2.158 257 E HA -0.172 4.178 4.350 0.000 0.000 0.191 257 E C 1.528 178.162 176.600 0.057 0.000 0.982 257 E CA 0.777 57.196 56.400 0.032 0.000 0.823 257 E CB 0.109 29.816 29.700 0.012 0.000 0.766 257 E HN 0.438 nan 8.360 nan 0.000 0.468 258 D N 0.983 121.409 120.400 0.042 0.000 2.097 258 D HA -0.123 4.517 4.640 0.000 0.000 0.197 258 D C 1.711 178.070 176.300 0.099 0.000 0.984 258 D CA 0.908 54.945 54.000 0.062 0.000 0.826 258 D CB -0.095 40.723 40.800 0.030 0.000 0.973 258 D HN 0.179 nan 8.370 nan 0.000 0.460 259 E N 0.199 120.437 120.200 0.064 0.000 2.097 259 E HA -0.171 4.179 4.350 0.000 0.000 0.196 259 E C 2.318 178.957 176.600 0.066 0.000 1.000 259 E CA 0.562 56.996 56.400 0.057 0.000 0.804 259 E CB -0.111 29.610 29.700 0.035 0.000 0.740 259 E HN 0.256 nan 8.360 nan 0.000 0.454 260 L N -0.288 120.978 121.223 0.070 0.000 2.093 260 L HA -0.186 4.154 4.340 0.000 0.000 0.208 260 L C 2.442 179.362 176.870 0.083 0.000 1.085 260 L CA 1.007 55.882 54.840 0.058 0.000 0.755 260 L CB -0.294 41.795 42.059 0.051 0.000 0.904 260 L HN 0.181 nan 8.230 nan 0.000 0.435 261 Y N 0.321 120.623 120.300 0.004 0.000 2.181 261 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 261 Y C 2.446 178.355 175.900 0.016 0.000 1.146 261 Y CA 1.379 59.484 58.100 0.008 0.000 1.164 261 Y CB -0.232 38.232 38.460 0.007 0.000 0.982 261 Y HN 0.138 nan 8.280 nan 0.000 0.515 262 A N -0.031 122.869 122.820 0.132 0.000 1.908 262 A HA -0.228 4.092 4.320 0.000 0.000 0.218 262 A C 2.145 179.724 177.584 -0.008 0.000 1.181 262 A CA 1.814 53.885 52.037 0.058 0.000 0.627 262 A CB -0.660 18.388 19.000 0.081 0.000 0.818 262 A HN 0.539 nan 8.150 nan 0.000 0.445 263 Q N -0.363 119.440 119.800 0.004 0.000 2.119 263 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 263 Q C 1.973 177.971 176.000 -0.004 0.000 0.972 263 Q CA 1.589 57.397 55.803 0.008 0.000 0.847 263 Q CB -0.196 28.547 28.738 0.009 0.000 0.903 263 Q HN 0.720 nan 8.270 nan 0.000 0.433 264 K N 0.096 120.453 120.400 -0.072 0.000 2.097 264 K HA -0.015 4.305 4.320 0.000 0.000 0.205 264 K C 2.178 178.731 176.600 -0.079 0.000 1.050 264 K CA 0.603 56.838 56.287 -0.087 0.000 0.938 264 K CB 0.048 32.456 32.500 -0.154 0.000 0.718 264 K HN 0.138 nan 8.250 nan 0.000 0.442 265 L N 0.624 121.747 121.223 -0.166 0.000 2.109 265 L HA -0.140 4.200 4.340 0.000 0.000 0.207 265 L C 2.465 179.316 176.870 -0.031 0.000 1.086 265 L CA 1.134 55.898 54.840 -0.127 0.000 0.760 265 L CB -0.328 41.633 42.059 -0.163 0.000 0.910 265 L HN 0.146 nan 8.230 nan 0.000 0.437 266 K N -0.312 120.085 120.400 -0.005 0.000 2.148 266 K HA -0.235 4.085 4.320 0.000 0.000 0.204 266 K C 2.198 178.826 176.600 0.046 0.000 1.050 266 K CA 1.276 57.574 56.287 0.018 0.000 0.942 266 K CB -0.137 32.380 32.500 0.027 0.000 0.724 266 K HN 0.169 nan 8.250 nan 0.000 0.446 267 Y N 1.180 121.453 120.300 -0.046 0.000 2.337 267 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 267 Y C 2.101 177.980 175.900 -0.035 0.000 1.123 267 Y CA 1.506 59.585 58.100 -0.036 0.000 1.201 267 Y CB 0.135 38.573 38.460 -0.037 0.000 1.011 267 Y HN -0.049 nan 8.280 nan 0.000 0.545 268 K N 0.207 120.665 120.400 0.096 0.000 2.057 268 K HA -0.165 4.156 4.320 0.000 0.000 0.207 268 K C 2.150 178.714 176.600 -0.060 0.000 1.049 268 K CA 1.241 57.541 56.287 0.022 0.000 0.931 268 K CB -0.325 32.189 32.500 0.024 0.000 0.714 268 K HN 0.365 nan 8.250 nan 0.000 0.440 269 A N 1.546 124.337 122.820 -0.049 0.000 1.898 269 A HA -0.107 4.214 4.320 0.000 0.000 0.216 269 A C 2.100 179.642 177.584 -0.070 0.000 1.181 269 A CA 1.069 53.080 52.037 -0.043 0.000 0.620 269 A CB -0.461 18.524 19.000 -0.025 0.000 0.819 269 A HN 0.437 nan 8.150 nan 0.000 0.442 270 I N -0.380 120.119 120.570 -0.118 0.000 2.546 270 I HA -0.130 4.040 4.170 0.000 0.000 0.255 270 I C 2.536 178.530 176.117 -0.205 0.000 1.163 270 I CA 1.602 62.817 61.300 -0.140 0.000 1.457 270 I CB -0.255 37.656 38.000 -0.147 0.000 1.092 270 I HN 0.424 nan 8.210 nan 0.000 0.434 271 S N 0.703 116.211 115.700 -0.320 0.000 2.356 271 S HA -0.286 4.184 4.470 0.000 0.000 0.223 271 S C 1.980 176.484 174.600 -0.160 0.000 1.032 271 S CA 2.003 60.011 58.200 -0.321 0.000 1.005 271 S CB -0.249 62.715 63.200 -0.393 0.000 0.867 271 S HN 0.609 nan 8.310 nan 0.000 0.449 272 E N 0.466 120.603 120.200 -0.104 0.000 2.110 272 E HA -0.196 4.154 4.350 0.000 0.000 0.193 272 E C 2.073 178.684 176.600 0.018 0.000 0.988 272 E CA 1.460 57.830 56.400 -0.050 0.000 0.804 272 E CB -0.351 29.353 29.700 0.006 0.000 0.745 272 E HN 0.740 nan 8.360 nan 0.000 0.458 273 E N 0.338 120.553 120.200 0.024 0.000 2.106 273 E HA -0.173 4.177 4.350 0.000 0.000 0.192 273 E C 2.236 178.851 176.600 0.026 0.000 0.984 273 E CA 0.725 57.161 56.400 0.059 0.000 0.806 273 E CB -0.111 29.596 29.700 0.010 0.000 0.750 273 E HN 0.368 nan 8.360 nan 0.000 0.458 274 L N 0.899 122.101 121.223 -0.035 0.000 2.043 274 L HA -0.254 4.087 4.340 0.000 0.000 0.212 274 L C 2.004 178.849 176.870 -0.042 0.000 1.075 274 L CA 2.062 56.876 54.840 -0.043 0.000 0.752 274 L CB -0.316 41.697 42.059 -0.077 0.000 0.891 274 L HN 0.233 nan 8.230 nan 0.000 0.432 275 D N -1.376 118.975 120.400 -0.082 0.000 2.117 275 D HA -0.228 4.412 4.640 0.000 0.000 0.197 275 D C 2.151 178.366 176.300 -0.142 0.000 0.987 275 D CA 1.154 55.071 54.000 -0.138 0.000 0.829 275 D CB 0.115 40.783 40.800 -0.220 0.000 0.961 275 D HN 0.366 nan 8.370 nan 0.000 0.460 276 H N -0.467 118.585 119.070 -0.030 0.000 2.321 276 H HA 0.003 4.560 4.556 0.000 0.000 0.300 276 H C 2.051 177.366 175.328 -0.021 0.000 1.087 276 H CA 1.418 57.452 56.048 -0.024 0.000 1.319 276 H CB -0.435 29.313 29.762 -0.024 0.000 1.379 276 H HN 0.195 nan 8.280 nan 0.000 0.501 277 A N 0.833 123.713 122.820 0.099 0.000 1.972 277 A HA -0.116 4.205 4.320 0.000 0.000 0.219 277 A C 2.433 180.030 177.584 0.022 0.000 1.169 277 A CA 1.026 53.090 52.037 0.046 0.000 0.635 277 A CB -0.624 18.390 19.000 0.024 0.000 0.810 277 A HN 0.225 nan 8.150 nan 0.000 0.446 278 L N -0.587 120.639 121.223 0.006 0.000 2.376 278 L HA 0.028 4.368 4.340 0.000 0.000 0.219 278 L C 0.629 177.496 176.870 -0.005 0.000 1.133 278 L CA 1.303 56.139 54.840 -0.007 0.000 0.816 278 L CB -0.317 41.729 42.059 -0.021 0.000 0.933 278 L HN 0.323 nan 8.230 nan 0.000 0.449 279 N N -1.640 117.061 118.700 0.002 0.000 2.235 279 N HA 0.062 4.802 4.740 0.000 0.000 0.231 279 N C 0.355 175.883 175.510 0.029 0.000 1.177 279 N CA 0.082 53.136 53.050 0.006 0.000 0.874 279 N CB 0.341 38.819 38.487 -0.015 0.000 1.097 279 N HN 0.042 nan 8.380 nan 0.000 0.518 280 D N -0.112 120.309 120.400 0.035 0.000 2.367 280 D HA 0.086 4.726 4.640 0.000 0.000 0.207 280 D C 0.888 177.198 176.300 0.017 0.000 1.034 280 D CA 0.297 54.316 54.000 0.032 0.000 0.861 280 D CB 0.408 41.230 40.800 0.036 0.000 0.943 280 D HN 0.402 nan 8.370 nan 0.000 0.515 281 M N 0.000 119.607 119.600 0.012 0.000 2.572 281 M HA 0.000 4.480 4.480 0.000 0.000 0.227 281 M CA 0.000 55.304 55.300 0.006 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