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 1kd8_1_F DATA FIRST_RESID 1 DATA SEQUENCE EVKQLEAEVE EIESEVWHLE NEVARLEKEN AECEA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.701 29.700 0.001 0.000 0.812 2 V N 1.485 121.399 119.914 0.001 0.000 2.307 2 V HA -0.208 3.912 4.120 0.000 0.000 0.245 2 V C 2.283 178.378 176.094 0.001 0.000 1.045 2 V CA 2.229 64.530 62.300 0.001 0.000 1.024 2 V CB -0.389 31.434 31.823 0.000 0.000 0.651 2 V HN 0.066 nan 8.190 nan 0.000 0.449 3 K N -0.796 119.605 120.400 0.001 0.000 2.148 3 K HA -0.153 4.167 4.320 0.000 0.000 0.204 3 K C 2.560 179.161 176.600 0.002 0.000 1.050 3 K CA 1.499 57.787 56.287 0.001 0.000 0.942 3 K CB -0.844 31.656 32.500 0.001 0.000 0.724 3 K HN 0.824 nan 8.250 nan 0.000 0.446 4 Q N 0.621 120.422 119.800 0.002 0.000 2.046 4 Q HA 0.062 4.402 4.340 0.000 0.000 0.200 4 Q C 2.272 178.274 176.000 0.004 0.000 0.975 4 Q CA 1.924 57.729 55.803 0.003 0.000 0.836 4 Q CB -0.788 27.952 28.738 0.003 0.000 0.896 4 Q HN 0.546 nan 8.270 nan 0.000 0.428 5 L N 0.133 121.358 121.223 0.003 0.000 2.131 5 L HA -0.175 4.165 4.340 0.000 0.000 0.210 5 L C 2.646 179.518 176.870 0.004 0.000 1.092 5 L CA 1.573 56.416 54.840 0.004 0.000 0.759 5 L CB -0.245 41.816 42.059 0.004 0.000 0.903 5 L HN 0.544 nan 8.230 nan 0.000 0.435 6 E N -0.016 120.185 120.200 0.003 0.000 2.106 6 E HA -0.175 4.175 4.350 0.000 0.000 0.192 6 E C 2.305 178.908 176.600 0.004 0.000 0.984 6 E CA 1.004 57.405 56.400 0.002 0.000 0.806 6 E CB -0.110 29.591 29.700 0.001 0.000 0.750 6 E HN 0.501 nan 8.360 nan 0.000 0.458 7 A N 1.329 124.152 122.820 0.004 0.000 1.930 7 A HA -0.219 4.101 4.320 0.000 0.000 0.217 7 A C 2.026 179.615 177.584 0.009 0.000 1.175 7 A CA 1.376 53.416 52.037 0.006 0.000 0.627 7 A CB -0.315 18.688 19.000 0.005 0.000 0.815 7 A HN 0.202 nan 8.150 nan 0.000 0.443 8 E N -0.282 119.923 120.200 0.009 0.000 2.106 8 E HA -0.107 4.243 4.350 0.000 0.000 0.192 8 E C 1.854 178.462 176.600 0.014 0.000 0.984 8 E CA 1.160 57.567 56.400 0.011 0.000 0.806 8 E CB -0.079 29.627 29.700 0.010 0.000 0.750 8 E HN 0.302 nan 8.360 nan 0.000 0.458 9 V N 1.277 121.198 119.914 0.012 0.000 2.332 9 V HA -0.273 3.847 4.120 0.000 0.000 0.248 9 V C 1.997 178.100 176.094 0.016 0.000 1.055 9 V CA 2.188 64.495 62.300 0.013 0.000 1.038 9 V CB -0.431 31.396 31.823 0.008 0.000 0.651 9 V HN 0.300 nan 8.190 nan 0.000 0.450 10 E N -0.376 119.832 120.200 0.013 0.000 2.077 10 E HA -0.268 4.082 4.350 0.000 0.000 0.193 10 E C 2.275 178.891 176.600 0.027 0.000 0.989 10 E CA 1.397 57.807 56.400 0.016 0.000 0.800 10 E CB -0.150 29.556 29.700 0.010 0.000 0.746 10 E HN 0.669 nan 8.360 nan 0.000 0.452 11 E N 0.663 120.878 120.200 0.025 0.000 2.085 11 E HA -0.222 4.128 4.350 0.000 0.000 0.194 11 E C 2.006 178.631 176.600 0.042 0.000 0.994 11 E CA 1.149 57.566 56.400 0.030 0.000 0.801 11 E CB -0.025 29.688 29.700 0.021 0.000 0.743 11 E HN 0.244 nan 8.360 nan 0.000 0.453 12 I N 0.735 121.329 120.570 0.039 0.000 2.286 12 I HA -0.216 3.954 4.170 0.000 0.000 0.245 12 I C 2.274 178.431 176.117 0.066 0.000 1.104 12 I CA 1.057 62.386 61.300 0.048 0.000 1.397 12 I CB -0.284 37.738 38.000 0.037 0.000 1.072 12 I HN 0.111 nan 8.210 nan 0.000 0.417 13 E N 0.622 120.857 120.200 0.058 0.000 2.085 13 E HA -0.193 4.157 4.350 0.000 0.000 0.194 13 E C 2.332 179.005 176.600 0.122 0.000 0.994 13 E CA 1.582 58.025 56.400 0.070 0.000 0.801 13 E CB -0.104 29.617 29.700 0.036 0.000 0.743 13 E HN 0.352 nan 8.360 nan 0.000 0.453 14 S N 0.502 116.274 115.700 0.120 0.000 2.402 14 S HA -0.166 4.304 4.470 0.000 0.000 0.229 14 S C 1.893 176.626 174.600 0.222 0.000 1.021 14 S CA 0.872 59.185 58.200 0.188 0.000 0.974 14 S CB -0.064 63.215 63.200 0.131 0.000 0.800 14 S HN 0.281 nan 8.310 nan 0.000 0.484 15 E N 0.675 120.969 120.200 0.156 0.000 2.107 15 E HA -0.088 4.262 4.350 0.000 0.000 0.191 15 E C 1.884 178.595 176.600 0.186 0.000 0.982 15 E CA 0.772 57.274 56.400 0.170 0.000 0.809 15 E CB 0.039 29.808 29.700 0.114 0.000 0.756 15 E HN 0.236 nan 8.360 nan 0.000 0.459 16 V N 1.180 121.190 119.914 0.160 0.000 2.295 16 V HA -0.261 3.859 4.120 0.000 0.000 0.246 16 V C 1.999 178.225 176.094 0.220 0.000 1.049 16 V CA 2.056 64.444 62.300 0.146 0.000 1.024 16 V CB -0.762 31.134 31.823 0.122 0.000 0.648 16 V HN 0.578 nan 8.190 nan 0.000 0.447 17 W N 0.545 121.873 121.300 0.046 0.000 2.338 17 W HA -0.331 4.329 4.660 -0.000 0.000 0.304 17 W C 2.599 179.155 176.519 0.062 0.000 1.212 17 W CA 2.020 59.391 57.345 0.043 0.000 1.264 17 W CB -0.294 29.194 29.460 0.046 0.000 1.142 17 W HN 0.515 nan 8.180 nan 0.000 0.512 18 H N 0.686 119.742 119.070 -0.024 0.000 2.321 18 H HA -0.187 4.369 4.556 0.000 0.000 0.300 18 H C 2.277 177.504 175.328 -0.169 0.000 1.087 18 H CA 2.938 58.866 56.048 -0.200 0.000 1.319 18 H CB -0.810 28.907 29.762 -0.075 0.000 1.379 18 H HN 0.157 nan 8.280 nan 0.000 0.501 19 L N 0.079 121.141 121.223 -0.269 0.000 2.141 19 L HA -0.106 4.234 4.340 0.000 0.000 0.209 19 L C 2.423 179.160 176.870 -0.222 0.000 1.094 19 L CA 1.491 56.147 54.840 -0.307 0.000 0.763 19 L CB -0.398 41.593 42.059 -0.115 0.000 0.908 19 L HN 0.442 nan 8.230 nan 0.000 0.437 20 E N 0.322 120.444 120.200 -0.129 0.000 2.110 20 E HA -0.213 4.137 4.350 0.000 0.000 0.193 20 E C 1.815 178.293 176.600 -0.202 0.000 0.988 20 E CA 1.407 57.755 56.400 -0.086 0.000 0.804 20 E CB -0.200 29.541 29.700 0.068 0.000 0.745 20 E HN 0.583 nan 8.360 nan 0.000 0.458 21 N N 0.419 118.883 118.700 -0.394 0.000 2.188 21 N HA -0.143 4.597 4.740 0.000 0.000 0.184 21 N C 1.737 177.069 175.510 -0.297 0.000 1.018 21 N CA 0.634 53.421 53.050 -0.438 0.000 0.858 21 N CB 0.129 38.227 38.487 -0.649 0.000 0.989 21 N HN 0.062 nan 8.380 nan 0.000 0.426 22 E N 0.593 120.593 120.200 -0.333 0.000 2.106 22 E HA -0.089 4.261 4.350 0.000 0.000 0.192 22 E C 2.170 178.670 176.600 -0.167 0.000 0.984 22 E CA 0.540 56.785 56.400 -0.260 0.000 0.806 22 E CB -0.281 29.213 29.700 -0.342 0.000 0.750 22 E HN 0.175 nan 8.360 nan 0.000 0.458 23 V N 1.657 121.481 119.914 -0.150 0.000 2.287 23 V HA -0.289 3.831 4.120 0.000 0.000 0.248 23 V C 2.460 178.507 176.094 -0.078 0.000 1.053 23 V CA 1.951 64.195 62.300 -0.093 0.000 1.027 23 V CB -0.855 30.926 31.823 -0.070 0.000 0.646 23 V HN 0.257 nan 8.190 nan 0.000 0.447 24 A N -0.201 122.566 122.820 -0.089 0.000 1.902 24 A HA -0.269 4.051 4.320 0.000 0.000 0.217 24 A C 2.407 179.952 177.584 -0.066 0.000 1.181 24 A CA 2.133 54.130 52.037 -0.068 0.000 0.623 24 A CB -0.590 18.366 19.000 -0.072 0.000 0.818 24 A HN 0.495 nan 8.150 nan 0.000 0.443 25 R N -0.398 120.049 120.500 -0.087 0.000 2.081 25 R HA -0.058 4.282 4.340 0.000 0.000 0.235 25 R C 1.961 178.228 176.300 -0.055 0.000 1.131 25 R CA 1.576 57.634 56.100 -0.071 0.000 0.960 25 R CB -0.381 29.868 30.300 -0.085 0.000 0.856 25 R HN 0.525 nan 8.270 nan 0.000 0.436 26 L N 0.332 121.519 121.223 -0.060 0.000 2.141 26 L HA -0.121 4.219 4.340 0.000 0.000 0.209 26 L C 2.231 179.080 176.870 -0.036 0.000 1.094 26 L CA 1.347 56.159 54.840 -0.046 0.000 0.763 26 L CB -0.317 41.711 42.059 -0.051 0.000 0.908 26 L HN 0.301 nan 8.230 nan 0.000 0.437 27 E N 0.177 120.355 120.200 -0.036 0.000 2.072 27 E HA -0.259 4.091 4.350 0.000 0.000 0.191 27 E C 2.109 178.695 176.600 -0.022 0.000 0.985 27 E CA 1.062 57.446 56.400 -0.027 0.000 0.801 27 E CB 0.018 29.703 29.700 -0.025 0.000 0.750 27 E HN 0.321 nan 8.360 nan 0.000 0.452 28 K N 1.361 121.746 120.400 -0.025 0.000 2.057 28 K HA -0.225 4.095 4.320 0.000 0.000 0.207 28 K C 2.115 178.704 176.600 -0.018 0.000 1.049 28 K CA 1.517 57.791 56.287 -0.020 0.000 0.931 28 K CB 0.061 32.548 32.500 -0.022 0.000 0.714 28 K HN 0.019 nan 8.250 nan 0.000 0.440 29 E N 0.325 120.512 120.200 -0.022 0.000 2.051 29 E HA -0.260 4.090 4.350 0.000 0.000 0.192 29 E C 1.852 178.443 176.600 -0.016 0.000 0.991 29 E CA 1.586 57.975 56.400 -0.019 0.000 0.799 29 E CB -0.140 29.547 29.700 -0.022 0.000 0.748 29 E HN 0.322 nan 8.360 nan 0.000 0.449 30 N N 0.163 118.853 118.700 -0.017 0.000 2.069 30 N HA -0.186 4.554 4.740 0.000 0.000 0.191 30 N C 1.649 177.152 175.510 -0.011 0.000 1.031 30 N CA 1.893 54.935 53.050 -0.014 0.000 0.852 30 N CB -0.288 38.190 38.487 -0.015 0.000 1.018 30 N HN 0.244 nan 8.380 nan 0.000 0.423 31 A N 0.177 122.990 122.820 -0.012 0.000 1.908 31 A HA -0.201 4.119 4.320 0.000 0.000 0.218 31 A C 2.176 179.755 177.584 -0.008 0.000 1.181 31 A CA 2.019 54.051 52.037 -0.009 0.000 0.627 31 A CB -0.945 18.049 19.000 -0.009 0.000 0.818 31 A HN 0.511 nan 8.150 nan 0.000 0.445 32 E N -0.301 119.893 120.200 -0.009 0.000 2.031 32 E HA -0.195 4.155 4.350 0.000 0.000 0.193 32 E C 2.025 178.620 176.600 -0.007 0.000 0.994 32 E CA 1.581 57.976 56.400 -0.008 0.000 0.800 32 E CB -0.983 28.712 29.700 -0.009 0.000 0.752 32 E HN 0.515 nan 8.360 nan 0.000 0.447 33 C N 0.865 120.160 119.300 -0.008 0.000 2.425 33 C HA -0.058 4.402 4.460 0.000 0.000 0.277 33 C C 2.218 177.204 174.990 -0.006 0.000 1.280 33 C CA 1.332 60.345 59.018 -0.007 0.000 1.744 33 C CB -1.054 26.681 27.740 -0.008 0.000 1.989 33 C HN 0.491 nan 8.230 nan 0.000 0.491 34 E N 0.693 120.889 120.200 -0.007 0.000 2.347 34 E HA 0.075 4.425 4.350 0.000 0.000 0.196 34 E C 1.216 177.813 176.600 -0.005 0.000 1.008 34 E CA 0.495 56.892 56.400 -0.006 0.000 0.852 34 E CB -0.054 29.642 29.700 -0.006 0.000 0.783 34 E HN 0.765 nan 8.360 nan 0.000 0.505 35 A N 0.000 122.817 122.820 -0.005 0.000 0.000 35 A HA 0.000 4.320 4.320 0.000 0.000 0.000 35 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 35 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 35 A HN 0.000 nan 8.150 nan 0.000 0.000