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_A 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 -0.001 0.000 0.244 233 G C 0.000 174.916 174.900 0.027 0.000 0.946 233 G CA 0.000 45.109 45.100 0.015 0.000 0.502 234 E N -0.776 119.440 120.200 0.025 0.000 2.112 234 E HA 0.032 4.382 4.350 -0.001 0.000 0.190 234 E C 2.510 179.136 176.600 0.043 0.000 0.979 234 E CA 0.443 56.862 56.400 0.032 0.000 0.814 234 E CB 0.005 29.718 29.700 0.020 0.000 0.762 234 E HN 0.181 nan 8.360 nan 0.000 0.460 235 L N 0.942 122.187 121.223 0.036 0.000 2.056 235 L HA -0.165 4.174 4.340 -0.001 0.000 0.207 235 L C 2.107 179.011 176.870 0.057 0.000 1.078 235 L CA 1.216 56.080 54.840 0.041 0.000 0.749 235 L CB -0.503 41.573 42.059 0.029 0.000 0.901 235 L HN 0.181 nan 8.230 nan 0.000 0.433 236 L N -1.036 120.217 121.223 0.051 0.000 2.012 236 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 236 L C 2.598 179.535 176.870 0.111 0.000 1.073 236 L CA 1.773 56.650 54.840 0.062 0.000 0.748 236 L CB -1.408 40.671 42.059 0.034 0.000 0.891 236 L HN 0.276 nan 8.230 nan 0.000 0.431 237 S N -0.848 114.925 115.700 0.121 0.000 2.368 237 S HA -0.161 4.309 4.470 -0.001 0.000 0.224 237 S C 1.888 176.684 174.600 0.327 0.000 1.029 237 S CA 0.992 59.326 58.200 0.223 0.000 0.988 237 S CB -0.020 63.292 63.200 0.185 0.000 0.838 237 S HN 0.396 nan 8.310 nan 0.000 0.462 238 K N 1.231 121.745 120.400 0.190 0.000 2.009 238 K HA -0.071 4.249 4.320 -0.001 0.000 0.210 238 K C 1.875 178.571 176.600 0.160 0.000 1.049 238 K CA 1.432 57.814 56.287 0.160 0.000 0.929 238 K CB -0.315 32.233 32.500 0.080 0.000 0.714 238 K HN 0.164 nan 8.250 nan 0.000 0.440 239 N N 0.429 119.205 118.700 0.127 0.000 2.205 239 N HA -0.202 4.538 4.740 -0.001 0.000 0.186 239 N C 1.515 177.090 175.510 0.109 0.000 1.015 239 N CA 1.093 54.200 53.050 0.095 0.000 0.862 239 N CB -0.368 38.166 38.487 0.079 0.000 0.986 239 N HN 0.303 nan 8.380 nan 0.000 0.429 240 Y N 0.704 121.020 120.300 0.025 0.000 2.200 240 Y HA -0.191 4.358 4.550 -0.001 0.000 0.290 240 Y C 2.350 178.198 175.900 -0.088 0.000 1.137 240 Y CA 1.668 59.737 58.100 -0.052 0.000 1.163 240 Y CB -0.253 38.149 38.460 -0.097 0.000 0.988 240 Y HN 0.256 nan 8.280 nan 0.000 0.518 241 H N -0.022 118.989 119.070 -0.098 0.000 2.389 241 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 241 H C 2.309 177.544 175.328 -0.154 0.000 1.081 241 H CA 1.778 57.713 56.048 -0.188 0.000 1.345 241 H CB -0.097 29.646 29.762 -0.032 0.000 1.393 241 H HN 0.404 nan 8.280 nan 0.000 0.520 242 L N 0.570 121.807 121.223 0.023 0.000 2.056 242 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 242 L C 2.425 179.264 176.870 -0.052 0.000 1.078 242 L CA 1.036 55.873 54.840 -0.005 0.000 0.749 242 L CB -0.340 41.729 42.059 0.016 0.000 0.901 242 L HN 0.234 nan 8.230 nan 0.000 0.433 243 E N 0.081 120.234 120.200 -0.080 0.000 2.118 243 E HA -0.221 4.129 4.350 -0.001 0.000 0.195 243 E C 1.911 178.434 176.600 -0.128 0.000 0.992 243 E CA 1.182 57.529 56.400 -0.088 0.000 0.804 243 E CB -0.003 29.649 29.700 -0.081 0.000 0.741 243 E HN 0.455 nan 8.360 nan 0.000 0.458 244 N N 0.589 119.160 118.700 -0.216 0.000 2.080 244 N HA -0.143 4.596 4.740 -0.001 0.000 0.189 244 N C 1.654 177.099 175.510 -0.107 0.000 1.036 244 N CA 0.724 53.650 53.050 -0.207 0.000 0.846 244 N CB -0.294 37.995 38.487 -0.329 0.000 1.015 244 N HN 0.090 nan 8.380 nan 0.000 0.423 245 E N 1.041 121.195 120.200 -0.075 0.000 2.068 245 E HA -0.160 4.189 4.350 -0.001 0.000 0.207 245 E C 2.113 178.691 176.600 -0.036 0.000 1.032 245 E CA 0.803 57.179 56.400 -0.039 0.000 0.839 245 E CB -0.639 29.049 29.700 -0.020 0.000 0.758 245 E HN 0.050 nan 8.360 nan 0.000 0.457 246 V N 1.439 121.331 119.914 -0.036 0.000 2.250 246 V HA -0.367 3.753 4.120 -0.001 0.000 0.250 246 V C 2.489 178.564 176.094 -0.030 0.000 1.060 246 V CA 2.363 64.646 62.300 -0.029 0.000 1.030 246 V CB -1.005 30.802 31.823 -0.026 0.000 0.643 246 V HN 0.366 nan 8.190 nan 0.000 0.445 247 A N -0.418 122.377 122.820 -0.041 0.000 1.877 247 A HA -0.284 4.035 4.320 -0.001 0.000 0.216 247 A C 2.400 179.966 177.584 -0.030 0.000 1.186 247 A CA 2.193 54.209 52.037 -0.036 0.000 0.620 247 A CB -0.645 18.328 19.000 -0.045 0.000 0.822 247 A HN 0.510 nan 8.150 nan 0.000 0.443 248 R N -0.372 120.108 120.500 -0.033 0.000 2.096 248 R HA -0.150 4.189 4.340 -0.001 0.000 0.240 248 R C 1.999 178.288 176.300 -0.017 0.000 1.139 248 R CA 1.946 58.032 56.100 -0.024 0.000 0.952 248 R CB -0.445 29.840 30.300 -0.024 0.000 0.854 248 R HN 0.538 nan 8.270 nan 0.000 0.436 249 L N 0.414 121.627 121.223 -0.017 0.000 2.072 249 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 249 L C 2.591 179.454 176.870 -0.011 0.000 1.079 249 L CA 1.375 56.208 54.840 -0.012 0.000 0.752 249 L CB -0.392 41.660 42.059 -0.011 0.000 0.906 249 L HN 0.137 nan 8.230 nan 0.000 0.436 250 K N 0.540 120.932 120.400 -0.013 0.000 2.020 250 K HA -0.277 4.043 4.320 -0.001 0.000 0.212 250 K C 2.196 178.790 176.600 -0.010 0.000 1.050 250 K CA 1.892 58.172 56.287 -0.012 0.000 0.929 250 K CB -0.173 32.319 32.500 -0.013 0.000 0.714 250 K HN 0.136 nan 8.250 nan 0.000 0.443 251 K N 1.032 121.425 120.400 -0.011 0.000 2.063 251 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 251 K C 2.081 178.678 176.600 -0.006 0.000 1.048 251 K CA 1.124 57.405 56.287 -0.009 0.000 0.928 251 K CB -0.169 32.326 32.500 -0.010 0.000 0.713 251 K HN -0.009 nan 8.250 nan 0.000 0.442 252 L N 0.730 121.949 121.223 -0.006 0.000 2.131 252 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 252 L C 1.939 178.808 176.870 -0.001 0.000 1.092 252 L CA 1.326 56.164 54.840 -0.003 0.000 0.759 252 L CB -0.289 41.768 42.059 -0.003 0.000 0.903 252 L HN 0.069 nan 8.230 nan 0.000 0.435 253 V N -0.362 119.551 119.914 -0.003 0.000 2.307 253 V HA -0.264 3.856 4.120 -0.001 0.000 0.245 253 V C 2.196 178.290 176.094 -0.000 0.000 1.045 253 V CA 1.945 64.244 62.300 -0.002 0.000 1.024 253 V CB -0.673 31.148 31.823 -0.004 0.000 0.651 253 V HN 0.410 nan 8.190 nan 0.000 0.449 254 D N -0.032 120.366 120.400 -0.003 0.000 2.178 254 D HA -0.139 4.501 4.640 -0.001 0.000 0.201 254 D C 1.857 178.159 176.300 0.002 0.000 0.980 254 D CA 1.211 55.209 54.000 -0.005 0.000 0.842 254 D CB -0.312 40.483 40.800 -0.009 0.000 0.948 254 D HN 0.438 nan 8.370 nan 0.000 0.472 255 D N -0.027 120.375 120.400 0.005 0.000 2.123 255 D HA -0.040 4.599 4.640 -0.001 0.000 0.200 255 D C 2.249 178.560 176.300 0.019 0.000 0.976 255 D CA 0.338 54.345 54.000 0.011 0.000 0.831 255 D CB -0.275 40.530 40.800 0.009 0.000 0.974 255 D HN 0.223 nan 8.370 nan 0.000 0.469 256 L N 0.932 122.164 121.223 0.015 0.000 2.201 256 L HA -0.091 4.249 4.340 -0.001 0.000 0.212 256 L C 2.242 179.129 176.870 0.028 0.000 1.105 256 L CA 0.901 55.752 54.840 0.019 0.000 0.775 256 L CB -0.223 41.843 42.059 0.011 0.000 0.913 256 L HN 0.021 nan 8.230 nan 0.000 0.440 257 E N -0.077 120.138 120.200 0.026 0.000 2.072 257 E HA -0.182 4.168 4.350 -0.001 0.000 0.190 257 E C 1.516 178.156 176.600 0.067 0.000 0.982 257 E CA 1.000 57.422 56.400 0.036 0.000 0.803 257 E CB -0.108 29.601 29.700 0.015 0.000 0.755 257 E HN 0.466 nan 8.360 nan 0.000 0.453 258 D N 1.095 121.528 120.400 0.054 0.000 2.123 258 D HA -0.185 4.455 4.640 -0.001 0.000 0.196 258 D C 1.921 178.309 176.300 0.146 0.000 0.992 258 D CA 1.228 55.285 54.000 0.095 0.000 0.833 258 D CB -0.150 40.683 40.800 0.055 0.000 0.954 258 D HN 0.137 nan 8.370 nan 0.000 0.455 259 E N 0.646 120.898 120.200 0.087 0.000 2.110 259 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 259 E C 2.181 178.820 176.600 0.066 0.000 0.988 259 E CA 0.464 56.904 56.400 0.068 0.000 0.804 259 E CB -0.404 29.320 29.700 0.039 0.000 0.745 259 E HN 0.225 nan 8.360 nan 0.000 0.458 260 L N -0.220 121.046 121.223 0.072 0.000 2.017 260 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 260 L C 2.310 179.226 176.870 0.078 0.000 1.073 260 L CA 1.919 56.794 54.840 0.057 0.000 0.745 260 L CB -0.484 41.609 42.059 0.057 0.000 0.894 260 L HN 0.342 nan 8.230 nan 0.000 0.432 261 Y N 0.540 120.843 120.300 0.006 0.000 2.128 261 Y HA -0.325 4.225 4.550 -0.000 0.000 0.284 261 Y C 2.398 178.310 175.900 0.018 0.000 1.154 261 Y CA 1.809 59.916 58.100 0.012 0.000 1.149 261 Y CB -0.567 37.899 38.460 0.009 0.000 0.976 261 Y HN 0.212 nan 8.280 nan 0.000 0.505 262 A N 0.407 123.193 122.820 -0.058 0.000 1.908 262 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 262 A C 2.098 179.609 177.584 -0.122 0.000 1.181 262 A CA 1.872 53.823 52.037 -0.144 0.000 0.627 262 A CB -0.678 18.324 19.000 0.004 0.000 0.818 262 A HN 0.621 nan 8.150 nan 0.000 0.445 263 Q N -0.190 119.579 119.800 -0.052 0.000 2.167 263 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 263 Q C 1.900 177.886 176.000 -0.023 0.000 0.970 263 Q CA 1.562 57.348 55.803 -0.027 0.000 0.855 263 Q CB -0.277 28.454 28.738 -0.011 0.000 0.911 263 Q HN 0.723 nan 8.270 nan 0.000 0.438 264 K N -0.056 120.308 120.400 -0.060 0.000 2.155 264 K HA -0.075 4.245 4.320 -0.001 0.000 0.203 264 K C 2.032 178.620 176.600 -0.019 0.000 1.052 264 K CA 0.418 56.697 56.287 -0.015 0.000 0.948 264 K CB 0.052 32.538 32.500 -0.022 0.000 0.728 264 K HN 0.012 nan 8.250 nan 0.000 0.448 265 L N 1.708 122.829 121.223 -0.169 0.000 2.046 265 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 265 L C 2.251 179.079 176.870 -0.069 0.000 1.077 265 L CA 1.707 56.447 54.840 -0.167 0.000 0.747 265 L CB -0.583 41.291 42.059 -0.308 0.000 0.896 265 L HN 0.078 nan 8.230 nan 0.000 0.432 266 K N -1.613 118.760 120.400 -0.046 0.000 2.103 266 K HA -0.274 4.045 4.320 -0.001 0.000 0.207 266 K C 2.337 178.959 176.600 0.037 0.000 1.048 266 K CA 1.581 57.864 56.287 -0.006 0.000 0.930 266 K CB -0.303 32.200 32.500 0.005 0.000 0.716 266 K HN 0.257 nan 8.250 nan 0.000 0.444 267 Y N 1.357 121.625 120.300 -0.054 0.000 2.163 267 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 267 Y C 2.086 177.967 175.900 -0.032 0.000 1.136 267 Y CA 1.722 59.800 58.100 -0.036 0.000 1.147 267 Y CB -0.056 38.385 38.460 -0.033 0.000 0.987 267 Y HN -0.052 nan 8.280 nan 0.000 0.509 268 K N -0.031 120.351 120.400 -0.031 0.000 2.032 268 K HA -0.202 4.117 4.320 -0.001 0.000 0.209 268 K C 2.296 178.813 176.600 -0.138 0.000 1.048 268 K CA 1.165 57.388 56.287 -0.106 0.000 0.927 268 K CB -0.435 32.053 32.500 -0.020 0.000 0.712 268 K HN 0.414 nan 8.250 nan 0.000 0.441 269 A N 1.369 124.132 122.820 -0.095 0.000 1.869 269 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 269 A C 2.122 179.641 177.584 -0.108 0.000 1.203 269 A CA 1.916 53.905 52.037 -0.080 0.000 0.638 269 A CB -0.651 18.315 19.000 -0.056 0.000 0.831 269 A HN 0.465 nan 8.150 nan 0.000 0.450 270 I N -1.133 119.350 120.570 -0.144 0.000 2.617 270 I HA -0.104 4.065 4.170 -0.001 0.000 0.256 270 I C 2.525 178.516 176.117 -0.211 0.000 1.167 270 I CA 1.284 62.498 61.300 -0.143 0.000 1.469 270 I CB 0.003 37.934 38.000 -0.116 0.000 1.098 270 I HN 0.348 nan 8.210 nan 0.000 0.436 271 S N 0.443 115.924 115.700 -0.364 0.000 2.399 271 S HA -0.206 4.263 4.470 -0.001 0.000 0.231 271 S C 1.791 176.283 174.600 -0.180 0.000 1.022 271 S CA 1.635 59.611 58.200 -0.374 0.000 0.983 271 S CB -0.217 62.645 63.200 -0.562 0.000 0.803 271 S HN 0.548 nan 8.310 nan 0.000 0.480 272 E N 0.595 120.714 120.200 -0.135 0.000 2.046 272 E HA -0.074 4.275 4.350 -0.001 0.000 0.190 272 E C 2.185 178.767 176.600 -0.030 0.000 0.982 272 E CA 1.057 57.416 56.400 -0.069 0.000 0.800 272 E CB -0.147 29.517 29.700 -0.059 0.000 0.756 272 E HN 0.577 nan 8.360 nan 0.000 0.449 273 E N 0.455 120.634 120.200 -0.035 0.000 2.147 273 E HA -0.245 4.104 4.350 -0.001 0.000 0.199 273 E C 2.093 178.698 176.600 0.009 0.000 1.005 273 E CA 0.902 57.305 56.400 0.005 0.000 0.810 273 E CB -0.068 29.622 29.700 -0.017 0.000 0.736 273 E HN 0.120 nan 8.360 nan 0.000 0.460 274 L N 1.040 122.244 121.223 -0.031 0.000 2.109 274 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 274 L C 1.297 178.162 176.870 -0.007 0.000 1.086 274 L CA 1.858 56.681 54.840 -0.030 0.000 0.760 274 L CB -0.066 41.962 42.059 -0.051 0.000 0.910 274 L HN -0.082 nan 8.230 nan 0.000 0.437 275 D N -1.695 118.706 120.400 0.002 0.000 2.178 275 D HA -0.205 4.434 4.640 -0.001 0.000 0.201 275 D C 1.901 178.249 176.300 0.080 0.000 0.980 275 D CA 1.199 55.212 54.000 0.023 0.000 0.842 275 D CB -0.007 40.798 40.800 0.008 0.000 0.948 275 D HN 0.467 nan 8.370 nan 0.000 0.472 276 H N 0.721 119.773 119.070 -0.031 0.000 2.276 276 H HA 0.078 4.634 4.556 -0.001 0.000 0.301 276 H C 1.959 177.275 175.328 -0.021 0.000 1.073 276 H CA 1.927 57.960 56.048 -0.024 0.000 1.311 276 H CB -0.655 29.092 29.762 -0.025 0.000 1.379 276 H HN 0.048 nan 8.280 nan 0.000 0.494 277 A N 0.378 123.121 122.820 -0.127 0.000 1.986 277 A HA -0.136 4.183 4.320 -0.001 0.000 0.220 277 A C 2.317 179.841 177.584 -0.101 0.000 1.171 277 A CA 1.614 53.541 52.037 -0.184 0.000 0.640 277 A CB -0.859 18.075 19.000 -0.110 0.000 0.811 277 A HN 0.415 nan 8.150 nan 0.000 0.451 278 L N 0.603 121.801 121.223 -0.041 0.000 2.551 278 L HA -0.057 4.283 4.340 -0.001 0.000 0.228 278 L C 1.894 178.758 176.870 -0.011 0.000 1.153 278 L CA 1.678 56.505 54.840 -0.021 0.000 0.851 278 L CB -0.622 41.433 42.059 -0.007 0.000 0.959 278 L HN 0.746 nan 8.230 nan 0.000 0.451 279 N N -2.412 116.287 118.700 -0.002 0.000 2.415 279 N HA -0.091 4.648 4.740 -0.001 0.000 0.174 279 N C 0.767 176.273 175.510 -0.007 0.000 1.048 279 N CA 0.530 53.589 53.050 0.014 0.000 0.895 279 N CB -0.497 38.024 38.487 0.057 0.000 1.036 279 N HN 0.059 nan 8.380 nan 0.000 0.449 280 D N 0.474 120.847 120.400 -0.045 0.000 2.413 280 D HA 0.028 4.668 4.640 -0.001 0.000 0.262 280 D C 0.126 176.404 176.300 -0.037 0.000 1.254 280 D CA 0.642 54.610 54.000 -0.053 0.000 0.942 280 D CB -0.287 40.450 40.800 -0.105 0.000 0.937 280 D HN 0.482 nan 8.370 nan 0.000 0.508 281 M N 0.000 119.586 119.600 -0.023 0.000 2.572 281 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 281 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 281 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 281 M HN 0.000 nan 8.290 nan 0.000 0.411