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 2dgc_1_A DATA FIRST_RESID 229 DATA SEQUENCE ALKRARNTEA ARRSRARKLQ RMKQLEDKVE ELLSKNYHLE NEVARLKKL 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 229 A HA 0.000 nan 4.320 nan 0.000 0.244 229 A C 0.000 177.584 177.584 0.000 0.000 1.274 229 A CA 0.000 52.037 52.037 0.000 0.000 0.836 229 A CB 0.000 19.000 19.000 0.000 0.000 0.831 230 L N 0.639 121.862 121.223 0.000 0.000 2.095 230 L HA 0.015 4.355 4.340 0.000 0.000 0.204 230 L C 2.634 179.504 176.870 0.000 0.000 1.080 230 L CA 2.638 57.478 54.840 0.000 0.000 0.759 230 L CB -0.799 41.260 42.059 0.000 0.000 0.914 230 L HN 0.928 nan 8.230 nan 0.000 0.439 231 K N -0.782 119.618 120.400 0.000 0.000 2.147 231 K HA -0.136 4.184 4.320 0.000 0.000 0.205 231 K C 2.104 178.704 176.600 0.000 0.000 1.049 231 K CA 1.147 57.434 56.287 0.000 0.000 0.936 231 K CB -0.351 32.150 32.500 0.000 0.000 0.722 231 K HN 0.161 nan 8.250 nan 0.000 0.446 232 R N 0.785 121.285 120.500 0.000 0.000 2.066 232 R HA -0.012 4.328 4.340 0.000 0.000 0.232 232 R C 2.650 178.950 176.300 0.000 0.000 1.131 232 R CA 1.251 57.351 56.100 0.000 0.000 0.955 232 R CB -0.580 29.720 30.300 0.000 0.000 0.851 232 R HN 0.355 nan 8.270 nan 0.000 0.432 233 A N 1.680 124.500 122.820 0.000 0.000 1.883 233 A HA -0.200 4.120 4.320 0.000 0.000 0.217 233 A C 2.160 179.744 177.584 0.000 0.000 1.186 233 A CA 1.362 53.399 52.037 0.000 0.000 0.624 233 A CB -0.425 18.575 19.000 0.000 0.000 0.822 233 A HN 0.235 nan 8.150 nan 0.000 0.444 234 R N -0.595 119.905 120.500 0.000 0.000 2.081 234 R HA -0.119 4.221 4.340 0.000 0.000 0.235 234 R C 2.230 178.530 176.300 0.000 0.000 1.131 234 R CA 1.324 57.425 56.100 0.000 0.000 0.960 234 R CB -0.533 29.767 30.300 0.000 0.000 0.856 234 R HN 0.720 nan 8.270 nan 0.000 0.436 235 N N 0.298 118.998 118.700 0.000 0.000 2.244 235 N HA -0.120 4.620 4.740 0.000 0.000 0.183 235 N C 1.039 176.549 175.510 0.000 0.000 1.016 235 N CA 1.378 54.428 53.050 0.000 0.000 0.866 235 N CB 0.123 38.610 38.487 0.000 0.000 0.980 235 N HN 0.097 nan 8.380 nan 0.000 0.430 236 T N 0.959 115.513 114.554 0.000 0.000 2.833 236 T HA -0.060 4.290 4.350 0.000 0.000 0.269 236 T C 1.402 176.102 174.700 0.000 0.000 1.054 236 T CA 0.937 63.038 62.100 -0.000 0.000 1.135 236 T CB -0.007 68.861 68.868 -0.000 0.000 0.869 236 T HN 0.260 nan 8.240 nan 0.000 0.466 237 E N 0.939 121.139 120.200 0.000 0.000 2.122 237 E HA 0.192 4.542 4.350 0.000 0.000 0.190 237 E C 2.518 179.118 176.600 0.000 0.000 0.977 237 E CA 0.741 57.141 56.400 0.000 0.000 0.820 237 E CB -0.483 29.217 29.700 0.000 0.000 0.770 237 E HN 0.475 nan 8.360 nan 0.000 0.462 238 A N 1.461 124.281 122.820 0.000 0.000 1.933 238 A HA -0.076 4.244 4.320 0.000 0.000 0.218 238 A C 2.362 179.946 177.584 0.000 0.000 1.175 238 A CA 1.899 53.936 52.037 0.000 0.000 0.628 238 A CB -0.448 18.552 19.000 0.000 0.000 0.814 238 A HN 0.241 nan 8.150 nan 0.000 0.444 239 A N -0.517 122.303 122.820 0.000 0.000 1.898 239 A HA -0.116 4.204 4.320 0.000 0.000 0.216 239 A C 2.247 179.831 177.584 0.000 0.000 1.181 239 A CA 1.509 53.546 52.037 0.000 0.000 0.620 239 A CB -0.478 18.522 19.000 -0.000 0.000 0.819 239 A HN 0.515 nan 8.150 nan 0.000 0.442 240 R N -0.366 120.134 120.500 -0.000 0.000 2.083 240 R HA -0.130 4.210 4.340 0.000 0.000 0.237 240 R C 2.446 178.746 176.300 0.000 0.000 1.137 240 R CA 1.664 57.764 56.100 -0.000 0.000 0.951 240 R CB -0.227 30.073 30.300 -0.000 0.000 0.851 240 R HN 0.529 nan 8.270 nan 0.000 0.434 241 R N -0.667 119.833 120.500 0.000 0.000 2.081 241 R HA -0.076 4.264 4.340 0.000 0.000 0.235 241 R C 2.512 178.813 176.300 0.000 0.000 1.131 241 R CA 1.477 57.577 56.100 0.000 0.000 0.960 241 R CB -0.397 29.904 30.300 0.000 0.000 0.856 241 R HN 0.148 nan 8.270 nan 0.000 0.436 242 S N 0.603 116.303 115.700 0.000 0.000 2.356 242 S HA -0.110 4.360 4.470 0.000 0.000 0.223 242 S C 1.947 176.547 174.600 0.000 0.000 1.032 242 S CA 1.099 59.299 58.200 0.000 0.000 1.005 242 S CB 0.015 63.215 63.200 0.000 0.000 0.867 242 S HN 0.258 nan 8.310 nan 0.000 0.449 243 R N 0.650 121.150 120.500 0.000 0.000 2.081 243 R HA -0.040 4.300 4.340 0.000 0.000 0.235 243 R C 2.605 178.905 176.300 -0.000 0.000 1.131 243 R CA 1.294 57.394 56.100 -0.000 0.000 0.960 243 R CB -0.618 29.682 30.300 -0.000 0.000 0.856 243 R HN 0.479 nan 8.270 nan 0.000 0.436 244 A N 1.421 124.241 122.820 -0.000 0.000 1.908 244 A HA -0.193 4.127 4.320 0.000 0.000 0.218 244 A C 2.117 179.701 177.584 0.000 0.000 1.181 244 A CA 1.325 53.362 52.037 -0.000 0.000 0.627 244 A CB -0.376 18.624 19.000 0.000 0.000 0.818 244 A HN 0.246 nan 8.150 nan 0.000 0.445 245 R N -0.291 120.209 120.500 0.000 0.000 2.075 245 R HA -0.080 4.260 4.340 0.000 0.000 0.232 245 R C 2.127 178.427 176.300 0.000 0.000 1.126 245 R CA 1.535 57.635 56.100 0.000 0.000 0.963 245 R CB -0.275 30.025 30.300 0.000 0.000 0.858 245 R HN 0.499 nan 8.270 nan 0.000 0.435 246 K N 0.687 121.087 120.400 0.000 0.000 2.148 246 K HA -0.092 4.228 4.320 0.000 0.000 0.204 246 K C 2.088 178.688 176.600 -0.000 0.000 1.050 246 K CA 0.828 57.115 56.287 0.000 0.000 0.942 246 K CB -0.074 32.426 32.500 -0.000 0.000 0.724 246 K HN 0.188 nan 8.250 nan 0.000 0.446 247 L N 1.496 122.719 121.223 -0.000 0.000 2.109 247 L HA -0.213 4.127 4.340 0.000 0.000 0.207 247 L C 2.737 179.607 176.870 -0.000 0.000 1.086 247 L CA 1.210 56.049 54.840 -0.000 0.000 0.760 247 L CB -0.140 41.919 42.059 -0.000 0.000 0.910 247 L HN 0.272 nan 8.230 nan 0.000 0.437 248 Q N -0.850 118.950 119.800 -0.000 0.000 2.123 248 Q HA -0.199 4.141 4.340 0.000 0.000 0.199 248 Q C 2.106 178.106 176.000 0.000 0.000 0.966 248 Q CA 0.902 56.706 55.803 0.000 0.000 0.845 248 Q CB -0.322 28.416 28.738 0.000 0.000 0.907 248 Q HN 0.367 nan 8.270 nan 0.000 0.439 249 R N 0.285 120.785 120.500 0.000 0.000 2.081 249 R HA -0.078 4.263 4.340 0.000 0.000 0.235 249 R C 2.442 178.742 176.300 0.000 0.000 1.131 249 R CA 1.851 57.951 56.100 0.000 0.000 0.960 249 R CB -0.426 29.874 30.300 0.000 0.000 0.856 249 R HN 0.414 nan 8.270 nan 0.000 0.436 250 M N 1.162 120.762 119.600 -0.000 0.000 2.080 250 M HA -0.225 4.256 4.480 0.000 0.000 0.260 250 M C 1.712 178.012 176.300 -0.001 0.000 1.068 250 M CA 1.835 57.135 55.300 -0.000 0.000 1.109 250 M CB -0.049 32.550 32.600 -0.001 0.000 1.342 250 M HN -0.005 nan 8.290 nan 0.000 0.405 251 K N -0.159 120.240 120.400 -0.001 0.000 2.057 251 K HA -0.240 4.080 4.320 0.000 0.000 0.207 251 K C 2.109 178.709 176.600 -0.001 0.000 1.049 251 K CA 1.895 58.182 56.287 -0.001 0.000 0.931 251 K CB -0.433 32.067 32.500 -0.001 0.000 0.714 251 K HN 0.555 nan 8.250 nan 0.000 0.440 252 Q N 1.147 120.946 119.800 -0.000 0.000 2.030 252 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 252 Q C 2.219 178.219 176.000 0.000 0.000 0.986 252 Q CA 1.514 57.318 55.803 0.000 0.000 0.843 252 Q CB -0.143 28.596 28.738 0.001 0.000 0.904 252 Q HN 0.207 nan 8.270 nan 0.000 0.420 253 L N 1.391 122.614 121.223 0.000 0.000 2.042 253 L HA -0.178 4.162 4.340 0.000 0.000 0.210 253 L C 2.024 178.893 176.870 -0.001 0.000 1.076 253 L CA 2.015 56.855 54.840 0.000 0.000 0.749 253 L CB -0.448 41.611 42.059 0.000 0.000 0.893 253 L HN 0.276 nan 8.230 nan 0.000 0.432 254 E N -0.836 119.363 120.200 -0.001 0.000 2.110 254 E HA -0.224 4.126 4.350 0.000 0.000 0.193 254 E C 1.743 178.341 176.600 -0.003 0.000 0.988 254 E CA 1.237 57.636 56.400 -0.002 0.000 0.804 254 E CB -0.177 29.522 29.700 -0.003 0.000 0.745 254 E HN 0.552 nan 8.360 nan 0.000 0.458 255 D N 0.668 121.067 120.400 -0.002 0.000 2.117 255 D HA -0.137 4.503 4.640 0.000 0.000 0.198 255 D C 1.864 178.163 176.300 -0.001 0.000 0.982 255 D CA 0.985 54.984 54.000 -0.002 0.000 0.828 255 D CB -0.057 40.742 40.800 -0.001 0.000 0.967 255 D HN -0.061 nan 8.370 nan 0.000 0.464 256 K N 0.851 121.251 120.400 -0.000 0.000 2.063 256 K HA -0.087 4.233 4.320 0.000 0.000 0.208 256 K C 1.910 178.510 176.600 -0.000 0.000 1.048 256 K CA 0.736 57.023 56.287 0.001 0.000 0.928 256 K CB -0.507 31.994 32.500 0.002 0.000 0.713 256 K HN -0.046 nan 8.250 nan 0.000 0.442 257 V N 0.935 120.848 119.914 -0.002 0.000 2.407 257 V HA -0.198 3.922 4.120 0.000 0.000 0.248 257 V C 2.355 178.445 176.094 -0.006 0.000 1.055 257 V CA 2.124 64.422 62.300 -0.003 0.000 1.049 257 V CB -0.440 31.381 31.823 -0.003 0.000 0.662 257 V HN 0.472 nan 8.190 nan 0.000 0.455 258 E N -0.189 120.006 120.200 -0.008 0.000 2.072 258 E HA -0.236 4.115 4.350 0.000 0.000 0.191 258 E C 2.365 178.955 176.600 -0.016 0.000 0.985 258 E CA 1.070 57.461 56.400 -0.014 0.000 0.801 258 E CB -0.063 29.629 29.700 -0.013 0.000 0.750 258 E HN 0.556 nan 8.360 nan 0.000 0.452 259 E N 0.770 120.966 120.200 -0.007 0.000 2.051 259 E HA -0.185 4.165 4.350 0.000 0.000 0.192 259 E C 2.251 178.849 176.600 -0.003 0.000 0.991 259 E CA 0.881 57.280 56.400 -0.002 0.000 0.799 259 E CB -0.157 29.546 29.700 0.005 0.000 0.748 259 E HN 0.328 nan 8.360 nan 0.000 0.449 260 L N 0.378 121.600 121.223 -0.001 0.000 2.093 260 L HA -0.187 4.153 4.340 0.000 0.000 0.208 260 L C 2.642 179.509 176.870 -0.004 0.000 1.085 260 L CA 0.297 55.138 54.840 0.001 0.000 0.755 260 L CB -0.333 41.728 42.059 0.003 0.000 0.904 260 L HN 0.174 nan 8.230 nan 0.000 0.435 261 L N -0.125 121.092 121.223 -0.010 0.000 2.046 261 L HA -0.211 4.129 4.340 0.000 0.000 0.208 261 L C 2.921 179.774 176.870 -0.029 0.000 1.077 261 L CA 2.218 57.053 54.840 -0.009 0.000 0.747 261 L CB -0.966 41.085 42.059 -0.013 0.000 0.896 261 L HN 0.414 nan 8.230 nan 0.000 0.432 262 S N -1.272 114.385 115.700 -0.071 0.000 2.371 262 S HA -0.238 4.232 4.470 0.000 0.000 0.224 262 S C 2.137 176.610 174.600 -0.212 0.000 1.029 262 S CA 1.169 59.261 58.200 -0.181 0.000 0.978 262 S CB -0.409 62.702 63.200 -0.148 0.000 0.833 262 S HN 0.394 nan 8.310 nan 0.000 0.466 263 K N 1.172 121.540 120.400 -0.054 0.000 2.057 263 K HA -0.113 4.207 4.320 0.000 0.000 0.207 263 K C 2.089 178.705 176.600 0.027 0.000 1.049 263 K CA 1.536 57.839 56.287 0.027 0.000 0.931 263 K CB -0.307 32.219 32.500 0.042 0.000 0.714 263 K HN 0.332 nan 8.250 nan 0.000 0.440 264 N N -0.204 118.502 118.700 0.009 0.000 2.069 264 N HA -0.202 4.538 4.740 0.000 0.000 0.191 264 N C 1.514 177.037 175.510 0.022 0.000 1.031 264 N CA 1.328 54.388 53.050 0.017 0.000 0.852 264 N CB -0.360 38.135 38.487 0.014 0.000 1.018 264 N HN 0.247 nan 8.380 nan 0.000 0.423 265 Y N 0.849 121.077 120.300 -0.120 0.000 2.128 265 Y HA -0.239 4.311 4.550 0.000 0.000 0.284 265 Y C 2.277 178.155 175.900 -0.036 0.000 1.154 265 Y CA 1.823 59.853 58.100 -0.117 0.000 1.149 265 Y CB -0.378 37.961 38.460 -0.201 0.000 0.976 265 Y HN 0.293 nan 8.280 nan 0.000 0.505 266 H N -0.336 118.874 119.070 0.234 0.000 2.387 266 H HA -0.124 4.432 4.556 0.000 0.000 0.299 266 H C 2.412 177.762 175.328 0.037 0.000 1.090 266 H CA 1.773 57.908 56.048 0.144 0.000 1.332 266 H CB -0.627 29.204 29.762 0.114 0.000 1.386 266 H HN 0.384 nan 8.280 nan 0.000 0.516 267 L N 0.169 121.469 121.223 0.128 0.000 2.072 267 L HA -0.122 4.218 4.340 0.000 0.000 0.205 267 L C 2.574 179.441 176.870 -0.004 0.000 1.079 267 L CA 1.101 55.972 54.840 0.053 0.000 0.752 267 L CB -0.225 41.857 42.059 0.037 0.000 0.906 267 L HN 0.151 nan 8.230 nan 0.000 0.436 268 E N 0.543 120.711 120.200 -0.053 0.000 2.077 268 E HA -0.228 4.122 4.350 0.000 0.000 0.193 268 E C 1.971 178.491 176.600 -0.133 0.000 0.989 268 E CA 1.261 57.594 56.400 -0.112 0.000 0.800 268 E CB -0.095 29.495 29.700 -0.183 0.000 0.746 268 E HN 0.289 nan 8.360 nan 0.000 0.452 269 N N -0.072 118.533 118.700 -0.159 0.000 2.216 269 N HA -0.194 4.546 4.740 0.000 0.000 0.183 269 N C 1.782 177.272 175.510 -0.033 0.000 1.017 269 N CA 1.283 54.264 53.050 -0.116 0.000 0.861 269 N CB -0.019 38.428 38.487 -0.066 0.000 0.986 269 N HN 0.239 nan 8.380 nan 0.000 0.428 270 E N 0.590 120.789 120.200 -0.002 0.000 2.077 270 E HA -0.112 4.238 4.350 0.000 0.000 0.193 270 E C 1.944 178.540 176.600 -0.007 0.000 0.989 270 E CA 1.062 57.466 56.400 0.006 0.000 0.800 270 E CB -0.137 29.576 29.700 0.022 0.000 0.746 270 E HN 0.022 nan 8.360 nan 0.000 0.452 271 V N 0.984 120.888 119.914 -0.017 0.000 2.295 271 V HA -0.285 3.835 4.120 0.000 0.000 0.246 271 V C 2.449 178.530 176.094 -0.022 0.000 1.049 271 V CA 1.889 64.178 62.300 -0.019 0.000 1.024 271 V CB -0.883 30.926 31.823 -0.024 0.000 0.648 271 V HN 0.544 nan 8.190 nan 0.000 0.447 272 A N -0.112 122.689 122.820 -0.032 0.000 1.908 272 A HA -0.246 4.074 4.320 0.000 0.000 0.218 272 A C 2.343 179.916 177.584 -0.018 0.000 1.181 272 A CA 1.951 53.971 52.037 -0.029 0.000 0.627 272 A CB -0.483 18.491 19.000 -0.042 0.000 0.818 272 A HN 0.545 nan 8.150 nan 0.000 0.445 273 R N -0.703 119.788 120.500 -0.014 0.000 2.070 273 R HA -0.039 4.301 4.340 0.000 0.000 0.232 273 R C 2.134 178.431 176.300 -0.006 0.000 1.138 273 R CA 1.522 57.618 56.100 -0.007 0.000 0.936 273 R CB -0.686 29.613 30.300 -0.002 0.000 0.839 273 R HN 0.480 nan 8.270 nan 0.000 0.429 274 L N 0.881 122.100 121.223 -0.006 0.000 2.131 274 L HA -0.194 4.146 4.340 0.000 0.000 0.210 274 L C 2.489 179.355 176.870 -0.006 0.000 1.092 274 L CA 1.165 56.002 54.840 -0.005 0.000 0.759 274 L CB -0.275 41.781 42.059 -0.004 0.000 0.903 274 L HN 0.066 nan 8.230 nan 0.000 0.435 275 K N 0.710 121.105 120.400 -0.008 0.000 2.009 275 K HA -0.213 4.107 4.320 0.000 0.000 0.210 275 K C 2.448 179.044 176.600 -0.007 0.000 1.049 275 K CA 2.290 58.572 56.287 -0.008 0.000 0.929 275 K CB -0.479 32.014 32.500 -0.011 0.000 0.714 275 K HN 0.196 nan 8.250 nan 0.000 0.440 276 K N 0.160 120.556 120.400 -0.007 0.000 1.991 276 K HA 0.052 4.372 4.320 0.000 0.000 0.212 276 K C 1.609 178.206 176.600 -0.004 0.000 1.049 276 K CA 2.014 58.297 56.287 -0.005 0.000 0.932 276 K CB -1.876 30.621 32.500 -0.005 0.000 0.717 276 K HN 0.286 nan 8.250 nan 0.000 0.441 277 L N 0.000 121.221 121.223 -0.003 0.000 2.949 277 L HA 0.000 4.340 4.340 0.000 0.000 0.249 277 L CA 0.000 54.839 54.840 -0.003 0.000 0.813 277 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502