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 2rkl_1_A DATA FIRST_RESID 278 DATA SEQUENCE GSTKDELTKI MDRASKIEQI QKLAKYAISA LNYEDLPTAK DELTKALDLL DATA SEQUENCE NSI 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 278 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 278 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 278 G C 0.000 174.900 174.900 -0.000 0.000 0.946 278 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 279 S N 0.300 116.000 115.700 -0.000 0.000 2.576 279 S HA 0.335 4.805 4.470 0.000 0.000 0.272 279 S C 1.521 176.121 174.600 0.000 0.000 1.352 279 S CA 1.153 59.352 58.200 -0.000 0.000 1.021 279 S CB 1.240 64.440 63.200 -0.000 0.000 0.887 279 S HN 0.070 8.380 8.310 -0.000 0.000 0.542 280 T N 2.151 116.705 114.554 0.000 0.000 2.720 280 T HA -0.123 4.227 4.350 0.000 0.000 0.268 280 T C 1.701 176.401 174.700 0.000 0.000 1.037 280 T CA 1.858 63.958 62.100 0.000 0.000 1.144 280 T CB -0.387 68.481 68.868 0.000 0.000 0.864 280 T HN 0.682 8.922 8.240 -0.000 0.000 0.444 281 K N 0.740 121.140 120.400 0.000 0.000 2.026 281 K HA -0.106 4.215 4.320 0.000 0.000 0.208 281 K C 2.145 178.745 176.600 -0.000 0.000 1.048 281 K CA 1.469 57.756 56.287 0.000 0.000 0.929 281 K CB -0.121 32.379 32.500 -0.000 0.000 0.713 281 K HN 0.211 8.461 8.250 -0.000 0.000 0.439 282 D N 0.628 121.028 120.400 -0.000 0.000 2.144 282 D HA -0.112 4.528 4.640 0.000 0.000 0.200 282 D C 1.886 178.186 176.300 -0.000 0.000 0.978 282 D CA 0.946 54.946 54.000 -0.000 0.000 0.833 282 D CB 0.046 40.846 40.800 -0.000 0.000 0.961 282 D HN 0.140 8.510 8.370 -0.000 0.000 0.470 283 E N 0.274 120.474 120.200 -0.000 0.000 2.106 283 E HA -0.101 4.249 4.350 0.000 0.000 0.192 283 E C 2.204 178.804 176.600 0.000 0.000 0.984 283 E CA 0.133 56.533 56.400 0.000 0.000 0.806 283 E CB -0.212 29.488 29.700 0.000 0.000 0.750 283 E HN 0.212 8.572 8.360 -0.000 0.000 0.458 284 L N 1.237 122.460 121.223 0.000 0.000 2.046 284 L HA -0.150 4.190 4.340 0.000 0.000 0.208 284 L C 2.601 179.472 176.870 0.000 0.000 1.077 284 L CA 2.127 56.968 54.840 0.000 0.000 0.747 284 L CB -1.058 41.001 42.059 0.000 0.000 0.896 284 L HN 0.243 8.473 8.230 -0.000 0.000 0.432 285 T N -3.936 110.618 114.554 0.000 0.000 2.821 285 T HA -0.208 4.142 4.350 0.000 0.000 0.267 285 T C 1.961 176.661 174.700 -0.000 0.000 1.046 285 T CA 1.173 63.273 62.100 -0.000 0.000 1.139 285 T CB -0.339 68.529 68.868 -0.000 0.000 0.871 285 T HN 0.242 8.482 8.240 -0.000 0.000 0.454 286 K N 0.738 121.138 120.400 -0.000 0.000 2.097 286 K HA 0.067 4.387 4.320 0.000 0.000 0.206 286 K C 2.259 178.859 176.600 0.000 0.000 1.049 286 K CA 1.498 57.785 56.287 -0.000 0.000 0.933 286 K CB -0.424 32.076 32.500 -0.000 0.000 0.717 286 K HN 0.413 8.663 8.250 -0.000 0.000 0.442 287 I N 0.827 121.398 120.570 0.000 0.000 2.226 287 I HA -0.312 3.858 4.170 0.000 0.000 0.245 287 I C 2.379 178.497 176.117 0.001 0.000 1.100 287 I CA 1.339 62.640 61.300 0.001 0.000 1.374 287 I CB -0.197 37.804 38.000 0.001 0.000 1.057 287 I HN 0.203 8.413 8.210 -0.000 0.000 0.413 288 M N 0.028 119.628 119.600 0.001 0.000 2.117 288 M HA -0.217 4.263 4.480 0.000 0.000 0.262 288 M C 1.760 178.060 176.300 0.000 0.000 1.065 288 M CA 1.671 56.972 55.300 0.001 0.000 1.114 288 M CB -0.497 32.104 32.600 0.001 0.000 1.361 288 M HN 0.166 8.456 8.290 -0.000 0.000 0.408 289 D N -0.175 120.225 120.400 -0.000 0.000 2.117 289 D HA -0.125 4.515 4.640 0.000 0.000 0.198 289 D C 1.976 178.275 176.300 -0.001 0.000 0.982 289 D CA 1.078 55.078 54.000 -0.001 0.000 0.828 289 D CB -0.370 40.429 40.800 -0.002 0.000 0.967 289 D HN 0.307 8.677 8.370 -0.000 0.000 0.464 290 R N 0.676 121.176 120.500 -0.000 0.000 2.092 290 R HA -0.059 4.281 4.340 0.000 0.000 0.231 290 R C 2.078 178.379 176.300 0.001 0.000 1.119 290 R CA 1.292 57.392 56.100 0.000 0.000 0.970 290 R CB -0.098 30.202 30.300 0.001 0.000 0.864 290 R HN 0.084 8.354 8.270 -0.000 0.000 0.440 291 A N 0.099 122.920 122.820 0.002 0.000 1.940 291 A HA -0.142 4.178 4.320 0.000 0.000 0.219 291 A C 2.187 179.772 177.584 0.003 0.000 1.176 291 A CA 1.920 53.959 52.037 0.003 0.000 0.631 291 A CB -0.522 18.480 19.000 0.003 0.000 0.814 291 A HN 0.413 8.563 8.150 -0.000 0.000 0.446 292 S N -0.338 115.362 115.700 0.002 0.000 2.368 292 S HA -0.145 4.325 4.470 0.000 0.000 0.225 292 S C 1.964 176.564 174.600 -0.001 0.000 1.030 292 S CA 1.641 59.841 58.200 0.000 0.000 0.999 292 S CB -0.225 62.974 63.200 -0.001 0.000 0.844 292 S HN 0.642 8.952 8.310 -0.000 0.000 0.459 293 K N 0.842 121.241 120.400 -0.002 0.000 2.057 293 K HA 0.002 4.322 4.320 0.000 0.000 0.207 293 K C 1.984 178.584 176.600 -0.000 0.000 1.049 293 K CA 1.216 57.502 56.287 -0.003 0.000 0.931 293 K CB -0.358 32.140 32.500 -0.003 0.000 0.714 293 K HN 0.319 8.569 8.250 -0.000 0.000 0.440 294 I N 1.235 121.807 120.570 0.003 0.000 2.208 294 I HA -0.301 3.869 4.170 0.000 0.000 0.245 294 I C 2.637 178.759 176.117 0.009 0.000 1.097 294 I CA 1.338 62.642 61.300 0.006 0.000 1.363 294 I CB -0.273 37.731 38.000 0.006 0.000 1.051 294 I HN 0.300 8.510 8.210 -0.000 0.000 0.413 295 E N 0.629 120.834 120.200 0.009 0.000 2.085 295 E HA -0.339 4.011 4.350 0.000 0.000 0.194 295 E C 2.162 178.771 176.600 0.014 0.000 0.994 295 E CA 1.595 58.003 56.400 0.014 0.000 0.801 295 E CB 0.016 29.723 29.700 0.012 0.000 0.743 295 E HN 0.327 8.687 8.360 -0.000 0.000 0.453 296 Q N 0.730 120.532 119.800 0.003 0.000 2.079 296 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 296 Q C 1.984 177.982 176.000 -0.003 0.000 0.974 296 Q CA 1.517 57.315 55.803 -0.007 0.000 0.840 296 Q CB -0.221 28.505 28.738 -0.019 0.000 0.898 296 Q HN 0.436 8.706 8.270 -0.000 0.000 0.430 297 I N 0.163 120.735 120.570 0.003 0.000 2.179 297 I HA -0.341 3.829 4.170 0.000 0.000 0.242 297 I C 2.389 178.520 176.117 0.023 0.000 1.088 297 I CA 1.559 62.864 61.300 0.009 0.000 1.357 297 I CB -0.334 37.671 38.000 0.008 0.000 1.051 297 I HN 0.303 8.513 8.210 -0.000 0.000 0.409 298 Q N 0.491 120.307 119.800 0.028 0.000 2.124 298 Q HA -0.253 4.088 4.340 0.000 0.000 0.202 298 Q C 2.251 178.292 176.000 0.068 0.000 0.977 298 Q CA 1.443 57.270 55.803 0.040 0.000 0.850 298 Q CB -0.192 28.566 28.738 0.034 0.000 0.901 298 Q HN 0.405 8.675 8.270 -0.000 0.000 0.429 299 K N 0.996 121.440 120.400 0.073 0.000 2.032 299 K HA -0.167 4.153 4.320 0.000 0.000 0.209 299 K C 1.993 178.700 176.600 0.178 0.000 1.048 299 K CA 1.086 57.454 56.287 0.136 0.000 0.927 299 K CB -0.080 32.465 32.500 0.075 0.000 0.712 299 K HN 0.145 8.395 8.250 -0.000 0.000 0.441 300 L N 0.414 121.675 121.223 0.063 0.000 2.046 300 L HA -0.171 4.169 4.340 0.000 0.000 0.208 300 L C 2.622 179.556 176.870 0.107 0.000 1.077 300 L CA 1.268 56.137 54.840 0.049 0.000 0.747 300 L CB -0.518 41.539 42.059 -0.003 0.000 0.896 300 L HN 0.285 8.515 8.230 -0.000 0.000 0.432 301 A N 0.026 122.897 122.820 0.084 0.000 1.902 301 A HA -0.220 4.100 4.320 0.000 0.000 0.217 301 A C 2.345 179.984 177.584 0.092 0.000 1.181 301 A CA 1.694 53.776 52.037 0.075 0.000 0.623 301 A CB -0.346 18.684 19.000 0.049 0.000 0.818 301 A HN 0.316 8.466 8.150 -0.000 0.000 0.443 302 K N -1.670 118.798 120.400 0.113 0.000 2.057 302 K HA -0.151 4.169 4.320 0.000 0.000 0.207 302 K C 1.875 178.524 176.600 0.080 0.000 1.049 302 K CA 1.730 58.067 56.287 0.084 0.000 0.931 302 K CB -0.366 32.181 32.500 0.079 0.000 0.714 302 K HN 0.581 8.831 8.250 -0.000 0.000 0.440 303 Y N 0.742 121.053 120.300 0.019 0.000 2.224 303 Y HA -0.211 4.339 4.550 0.000 0.000 0.289 303 Y C 2.403 178.320 175.900 0.028 0.000 1.146 303 Y CA 1.308 59.421 58.100 0.021 0.000 1.182 303 Y CB -0.403 38.064 38.460 0.012 0.000 0.983 303 Y HN 0.096 8.376 8.280 -0.000 0.000 0.524 304 A N -0.012 122.911 122.820 0.172 0.000 1.902 304 A HA -0.163 4.157 4.320 0.000 0.000 0.217 304 A C 2.231 179.861 177.584 0.077 0.000 1.181 304 A CA 1.691 53.792 52.037 0.106 0.000 0.623 304 A CB -1.031 18.017 19.000 0.079 0.000 0.818 304 A HN 0.471 8.621 8.150 -0.000 0.000 0.443 305 I N -0.745 119.861 120.570 0.060 0.000 2.163 305 I HA -0.245 3.925 4.170 0.000 0.000 0.243 305 I C 2.860 179.000 176.117 0.038 0.000 1.085 305 I CA 1.615 62.937 61.300 0.036 0.000 1.347 305 I CB -0.273 37.740 38.000 0.021 0.000 1.044 305 I HN 0.408 8.618 8.210 -0.000 0.000 0.408 306 S N 0.429 116.150 115.700 0.034 0.000 2.356 306 S HA -0.185 4.285 4.470 0.000 0.000 0.223 306 S C 2.229 176.932 174.600 0.173 0.000 1.032 306 S CA 1.420 59.658 58.200 0.062 0.000 1.005 306 S CB -0.268 62.920 63.200 -0.021 0.000 0.867 306 S HN 0.469 8.779 8.310 -0.000 0.000 0.449 307 A N 1.247 124.152 122.820 0.141 0.000 1.940 307 A HA 0.035 4.355 4.320 0.000 0.000 0.219 307 A C 2.157 179.853 177.584 0.187 0.000 1.176 307 A CA 1.368 53.508 52.037 0.171 0.000 0.631 307 A CB -0.738 18.328 19.000 0.111 0.000 0.814 307 A HN 0.592 8.742 8.150 -0.000 0.000 0.446 308 L N -0.230 121.061 121.223 0.113 0.000 2.291 308 L HA -0.130 4.210 4.340 0.000 0.000 0.214 308 L C 1.778 178.667 176.870 0.031 0.000 1.120 308 L CA 0.518 55.400 54.840 0.069 0.000 0.799 308 L CB -0.534 41.549 42.059 0.040 0.000 0.925 308 L HN 0.355 8.585 8.230 -0.000 0.000 0.446 309 N N -0.366 118.338 118.700 0.006 0.000 2.364 309 N HA -0.174 4.566 4.740 0.000 0.000 0.183 309 N C 1.022 176.315 175.510 -0.361 0.000 1.022 309 N CA 1.276 54.218 53.050 -0.181 0.000 0.883 309 N CB -0.074 38.257 38.487 -0.259 0.000 0.965 309 N HN 0.428 8.808 8.380 -0.000 0.000 0.438 310 Y N 0.412 120.710 120.300 -0.003 0.000 2.507 310 Y HA 0.208 4.758 4.550 -0.000 0.000 0.254 310 Y C 0.160 176.061 175.900 0.002 0.000 1.171 310 Y CA -0.395 57.704 58.100 -0.001 0.000 1.238 310 Y CB 0.037 38.498 38.460 0.000 0.000 1.148 310 Y HN -0.070 8.210 8.280 -0.000 0.000 0.525 311 E N 0.363 120.620 120.200 0.095 0.000 2.440 311 E HA -0.281 4.069 4.350 0.000 0.000 0.246 311 E C -0.627 176.021 176.600 0.080 0.000 1.165 311 E CA 0.803 57.242 56.400 0.065 0.000 0.726 311 E CB -1.026 28.697 29.700 0.038 0.000 1.271 311 E HN 0.381 8.741 8.360 -0.000 0.000 0.397 312 D N 0.827 121.293 120.400 0.110 0.000 2.551 312 D HA 0.118 4.758 4.640 0.000 0.000 0.223 312 D C 1.239 177.575 176.300 0.060 0.000 1.144 312 D CA -0.054 53.996 54.000 0.083 0.000 1.025 312 D CB -0.081 40.771 40.800 0.087 0.000 1.085 312 D HN 0.269 8.639 8.370 -0.000 0.000 0.506 313 L N 2.600 123.850 121.223 0.046 0.000 2.046 313 L HA -0.055 4.285 4.340 0.000 0.000 0.208 313 L C -0.492 176.396 176.870 0.030 0.000 1.077 313 L CA 0.921 55.782 54.840 0.036 0.000 0.747 313 L CB -1.625 40.450 42.059 0.028 0.000 0.896 313 L HN 0.276 8.506 8.230 -0.000 0.000 0.432 314 P HA -0.123 4.297 4.420 -0.000 0.000 0.215 314 P C 1.685 178.998 177.300 0.023 0.000 1.153 314 P CA 1.406 64.519 63.100 0.020 0.000 0.853 314 P CB -0.066 31.643 31.700 0.016 0.000 0.788 315 T N -0.470 114.101 114.554 0.029 0.000 2.708 315 T HA -0.150 4.200 4.350 0.000 0.000 0.266 315 T C 1.904 176.630 174.700 0.044 0.000 1.037 315 T CA 1.760 63.881 62.100 0.035 0.000 1.146 315 T CB -0.995 67.899 68.868 0.043 0.000 0.865 315 T HN 0.041 8.281 8.240 -0.000 0.000 0.435 316 A N 1.629 124.479 122.820 0.050 0.000 1.902 316 A HA -0.138 4.182 4.320 0.000 0.000 0.217 316 A C 2.247 179.853 177.584 0.037 0.000 1.181 316 A CA 1.702 53.770 52.037 0.052 0.000 0.623 316 A CB -0.461 18.570 19.000 0.052 0.000 0.818 316 A HN 0.470 8.620 8.150 -0.000 0.000 0.443 317 K N -0.627 119.790 120.400 0.029 0.000 2.032 317 K HA -0.208 4.112 4.320 0.000 0.000 0.209 317 K C 1.879 178.489 176.600 0.016 0.000 1.048 317 K CA 1.695 57.994 56.287 0.020 0.000 0.927 317 K CB -0.256 32.254 32.500 0.016 0.000 0.712 317 K HN 0.580 8.830 8.250 -0.000 0.000 0.441 318 D N 0.741 121.150 120.400 0.015 0.000 2.097 318 D HA -0.156 4.484 4.640 0.000 0.000 0.195 318 D C 1.596 177.899 176.300 0.005 0.000 0.989 318 D CA 1.397 55.401 54.000 0.007 0.000 0.827 318 D CB 0.197 40.999 40.800 0.004 0.000 0.966 318 D HN 0.200 8.570 8.370 -0.000 0.000 0.456 319 E N -0.459 119.750 120.200 0.015 0.000 2.072 319 E HA -0.086 4.264 4.350 0.000 0.000 0.191 319 E C 2.298 178.909 176.600 0.017 0.000 0.985 319 E CA 0.565 56.974 56.400 0.015 0.000 0.801 319 E CB -0.021 29.706 29.700 0.046 0.000 0.750 319 E HN 0.345 8.705 8.360 -0.000 0.000 0.452 320 L N 0.560 121.797 121.223 0.024 0.000 2.093 320 L HA -0.144 4.196 4.340 0.000 0.000 0.208 320 L C 2.448 179.325 176.870 0.012 0.000 1.085 320 L CA 1.065 55.917 54.840 0.020 0.000 0.755 320 L CB -0.516 41.556 42.059 0.022 0.000 0.904 320 L HN 0.201 8.431 8.230 -0.000 0.000 0.435 321 T N -0.378 114.181 114.554 0.009 0.000 2.708 321 T HA -0.194 4.156 4.350 0.000 0.000 0.266 321 T C 1.931 176.632 174.700 0.000 0.000 1.037 321 T CA 1.267 63.370 62.100 0.004 0.000 1.146 321 T CB -0.073 68.797 68.868 0.003 0.000 0.865 321 T HN 0.258 8.498 8.240 -0.000 0.000 0.435 322 K N 1.014 121.412 120.400 -0.003 0.000 2.057 322 K HA 0.003 4.324 4.320 0.000 0.000 0.207 322 K C 2.667 179.262 176.600 -0.008 0.000 1.049 322 K CA 1.168 57.449 56.287 -0.010 0.000 0.931 322 K CB -0.303 32.185 32.500 -0.020 0.000 0.714 322 K HN 0.282 8.532 8.250 -0.000 0.000 0.440 323 A N 1.263 124.081 122.820 -0.002 0.000 1.877 323 A HA -0.177 4.143 4.320 0.000 0.000 0.216 323 A C 2.088 179.674 177.584 0.003 0.000 1.186 323 A CA 1.308 53.346 52.037 0.002 0.000 0.620 323 A CB -0.562 18.445 19.000 0.011 0.000 0.822 323 A HN 0.224 8.374 8.150 -0.000 0.000 0.443 324 L N -0.149 121.076 121.223 0.004 0.000 2.093 324 L HA -0.114 4.226 4.340 0.000 0.000 0.208 324 L C 1.600 178.471 176.870 0.001 0.000 1.085 324 L CA 2.196 57.038 54.840 0.004 0.000 0.755 324 L CB -0.588 41.474 42.059 0.005 0.000 0.904 324 L HN 0.320 8.550 8.230 -0.000 0.000 0.435 325 D N -0.820 119.579 120.400 -0.001 0.000 2.117 325 D HA -0.183 4.457 4.640 0.000 0.000 0.197 325 D C 2.148 178.447 176.300 -0.003 0.000 0.987 325 D CA 1.174 55.172 54.000 -0.002 0.000 0.829 325 D CB -0.176 40.621 40.800 -0.004 0.000 0.961 325 D HN 0.237 8.607 8.370 -0.000 0.000 0.460 326 L N 0.582 121.802 121.223 -0.004 0.000 2.046 326 L HA -0.103 4.237 4.340 0.000 0.000 0.208 326 L C 2.092 178.961 176.870 -0.002 0.000 1.077 326 L CA 1.212 56.049 54.840 -0.005 0.000 0.747 326 L CB -0.708 41.347 42.059 -0.007 0.000 0.896 326 L HN 0.018 8.248 8.230 -0.000 0.000 0.432 327 L N -0.200 121.022 121.223 -0.000 0.000 2.083 327 L HA -0.172 4.169 4.340 0.000 0.000 0.209 327 L C 2.063 178.934 176.870 0.001 0.000 1.083 327 L CA 1.637 56.478 54.840 0.002 0.000 0.752 327 L CB -1.032 41.029 42.059 0.004 0.000 0.899 327 L HN 0.353 8.583 8.230 -0.000 0.000 0.433 328 N N -0.787 117.913 118.700 0.001 0.000 2.459 328 N HA -0.090 4.650 4.740 0.000 0.000 0.181 328 N C 1.892 177.402 175.510 -0.000 0.000 1.046 328 N CA 1.096 54.146 53.050 0.000 0.000 0.904 328 N CB -0.160 38.327 38.487 0.000 0.000 0.964 328 N HN 0.594 8.974 8.380 -0.000 0.000 0.444 329 S N -0.519 115.180 115.700 -0.001 0.000 2.527 329 S HA 0.141 4.611 4.470 0.000 0.000 0.222 329 S C 1.026 175.625 174.600 -0.001 0.000 0.985 329 S CA -0.250 57.949 58.200 -0.002 0.000 0.921 329 S CB 0.007 63.205 63.200 -0.003 0.000 0.772 329 S HN 0.086 8.396 8.310 -0.000 0.000 0.529 330 I N 0.000 120.570 120.570 -0.001 0.000 0.000 330 I HA 0.000 4.170 4.170 0.000 0.000 0.000 330 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 330 I CB 0.000 38.000 38.000 0.000 0.000 0.000 330 I HN 0.000 8.210 8.210 -0.000 0.000 0.000