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 2jgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKCA ALESKLQALE KKLEALEHG 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 0.000 176.717 176.600 0.196 0.000 1.382 1 E CA 0.000 56.467 56.400 0.112 0.000 0.976 1 E CB 0.000 29.748 29.700 0.079 0.000 0.812 2 W N 2.820 124.120 121.300 0.000 0.000 2.335 2 W HA -0.092 4.567 4.660 -0.000 0.000 0.311 2 W C 1.520 178.039 176.519 0.000 0.000 1.213 2 W CA 2.458 59.803 57.345 0.000 0.000 1.274 2 W CB -0.392 29.069 29.460 0.000 0.000 1.148 2 W HN 0.212 nan 8.180 nan 0.000 0.498 3 E N 0.089 120.381 120.200 0.154 0.000 2.085 3 E HA -0.157 4.194 4.350 0.000 0.000 0.194 3 E C 2.386 179.016 176.600 0.050 0.000 0.994 3 E CA 2.120 58.526 56.400 0.010 0.000 0.801 3 E CB -0.897 28.793 29.700 -0.016 0.000 0.743 3 E HN 0.187 nan 8.360 nan 0.000 0.453 4 A N 0.663 123.529 122.820 0.078 0.000 1.902 4 A HA -0.167 4.154 4.320 0.000 0.000 0.217 4 A C 2.161 179.788 177.584 0.073 0.000 1.181 4 A CA 1.328 53.402 52.037 0.062 0.000 0.623 4 A CB -0.650 18.384 19.000 0.056 0.000 0.818 4 A HN 0.268 nan 8.150 nan 0.000 0.443 5 L N 0.105 121.397 121.223 0.115 0.000 2.056 5 L HA -0.133 4.207 4.340 0.000 0.000 0.207 5 L C 2.205 179.143 176.870 0.112 0.000 1.078 5 L CA 2.313 57.221 54.840 0.115 0.000 0.749 5 L CB -0.673 41.470 42.059 0.140 0.000 0.901 5 L HN 0.519 nan 8.230 nan 0.000 0.433 6 E N -0.678 119.603 120.200 0.134 0.000 2.077 6 E HA -0.222 4.128 4.350 0.000 0.000 0.193 6 E C 2.022 178.644 176.600 0.037 0.000 0.989 6 E CA 1.097 57.543 56.400 0.078 0.000 0.800 6 E CB -0.049 29.654 29.700 0.005 0.000 0.746 6 E HN 0.349 nan 8.360 nan 0.000 0.452 7 K N 1.109 121.525 120.400 0.026 0.000 2.057 7 K HA -0.139 4.181 4.320 0.000 0.000 0.207 7 K C 1.971 178.584 176.600 0.021 0.000 1.049 7 K CA 0.876 57.172 56.287 0.015 0.000 0.931 7 K CB -0.336 32.170 32.500 0.010 0.000 0.714 7 K HN 0.052 nan 8.250 nan 0.000 0.440 8 K N 0.729 121.147 120.400 0.031 0.000 2.020 8 K HA -0.166 4.154 4.320 0.000 0.000 0.212 8 K C 2.163 178.780 176.600 0.028 0.000 1.050 8 K CA 1.929 58.233 56.287 0.029 0.000 0.929 8 K CB -0.145 32.376 32.500 0.034 0.000 0.714 8 K HN 0.105 nan 8.250 nan 0.000 0.443 9 C N 0.290 119.612 119.300 0.036 0.000 2.435 9 C HA 0.006 4.467 4.460 0.000 0.000 0.279 9 C C 2.825 177.829 174.990 0.024 0.000 1.321 9 C CA 0.623 59.661 59.018 0.033 0.000 1.752 9 C CB -0.959 26.808 27.740 0.045 0.000 1.959 9 C HN 0.634 nan 8.230 nan 0.000 0.500 10 A N 0.641 123.474 122.820 0.021 0.000 1.930 10 A HA 0.129 4.449 4.320 0.000 0.000 0.217 10 A C 2.357 179.948 177.584 0.011 0.000 1.175 10 A CA 1.854 53.898 52.037 0.013 0.000 0.627 10 A CB -0.719 18.285 19.000 0.007 0.000 0.815 10 A HN 0.547 nan 8.150 nan 0.000 0.443 11 A N -0.069 122.758 122.820 0.012 0.000 1.898 11 A HA -0.013 4.307 4.320 0.000 0.000 0.216 11 A C 2.127 179.717 177.584 0.011 0.000 1.181 11 A CA 1.403 53.446 52.037 0.010 0.000 0.620 11 A CB -0.612 18.395 19.000 0.011 0.000 0.819 11 A HN 0.462 nan 8.150 nan 0.000 0.442 12 L N -0.771 120.460 121.223 0.013 0.000 2.079 12 L HA -0.222 4.118 4.340 0.000 0.000 0.210 12 L C 2.625 179.503 176.870 0.012 0.000 1.081 12 L CA 1.858 56.706 54.840 0.013 0.000 0.752 12 L CB -0.490 41.578 42.059 0.015 0.000 0.896 12 L HN 0.600 nan 8.230 nan 0.000 0.433 13 E N -0.081 120.126 120.200 0.012 0.000 2.077 13 E HA -0.193 4.157 4.350 0.000 0.000 0.193 13 E C 2.262 178.868 176.600 0.009 0.000 0.989 13 E CA 1.399 57.806 56.400 0.011 0.000 0.800 13 E CB 0.122 29.828 29.700 0.011 0.000 0.746 13 E HN 0.334 nan 8.360 nan 0.000 0.452 14 S N 0.477 116.182 115.700 0.008 0.000 2.359 14 S HA -0.178 4.292 4.470 0.000 0.000 0.224 14 S C 1.805 176.409 174.600 0.007 0.000 1.035 14 S CA 1.496 59.699 58.200 0.006 0.000 1.018 14 S CB -0.145 63.058 63.200 0.005 0.000 0.876 14 S HN 0.223 nan 8.310 nan 0.000 0.448 15 K N 0.323 120.727 120.400 0.007 0.000 2.103 15 K HA 0.048 4.368 4.320 0.000 0.000 0.204 15 K C 2.012 178.617 176.600 0.008 0.000 1.052 15 K CA 0.743 57.034 56.287 0.007 0.000 0.945 15 K CB -0.201 32.304 32.500 0.008 0.000 0.722 15 K HN 0.158 nan 8.250 nan 0.000 0.443 16 L N 0.960 122.189 121.223 0.009 0.000 2.179 16 L HA -0.101 4.239 4.340 0.000 0.000 0.208 16 L C 1.839 178.714 176.870 0.009 0.000 1.096 16 L CA 1.537 56.382 54.840 0.009 0.000 0.779 16 L CB -0.179 41.886 42.059 0.010 0.000 0.922 16 L HN 0.058 nan 8.230 nan 0.000 0.443 17 Q N 0.094 119.898 119.800 0.008 0.000 2.124 17 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 17 Q C 2.374 178.379 176.000 0.008 0.000 0.977 17 Q CA 1.677 57.485 55.803 0.008 0.000 0.850 17 Q CB -0.991 27.751 28.738 0.007 0.000 0.901 17 Q HN 0.615 nan 8.270 nan 0.000 0.429 18 A N 0.991 123.816 122.820 0.008 0.000 1.883 18 A HA -0.169 4.151 4.320 0.000 0.000 0.217 18 A C 2.152 179.742 177.584 0.009 0.000 1.186 18 A CA 1.354 53.396 52.037 0.008 0.000 0.624 18 A CB -0.890 18.114 19.000 0.007 0.000 0.822 18 A HN 0.379 nan 8.150 nan 0.000 0.444 19 L N -0.575 120.654 121.223 0.010 0.000 2.046 19 L HA -0.222 4.118 4.340 0.000 0.000 0.208 19 L C 2.576 179.454 176.870 0.014 0.000 1.077 19 L CA 2.079 56.926 54.840 0.011 0.000 0.747 19 L CB -0.469 41.596 42.059 0.010 0.000 0.896 19 L HN 0.550 nan 8.230 nan 0.000 0.432 20 E N -0.478 119.730 120.200 0.014 0.000 2.077 20 E HA -0.232 4.118 4.350 0.000 0.000 0.193 20 E C 2.131 178.744 176.600 0.021 0.000 0.989 20 E CA 1.024 57.434 56.400 0.017 0.000 0.800 20 E CB 0.089 29.798 29.700 0.015 0.000 0.746 20 E HN 0.354 nan 8.360 nan 0.000 0.452 21 K N 0.995 121.406 120.400 0.017 0.000 2.025 21 K HA -0.105 4.215 4.320 0.000 0.000 0.207 21 K C 2.008 178.621 176.600 0.023 0.000 1.049 21 K CA 1.054 57.351 56.287 0.017 0.000 0.933 21 K CB -0.213 32.293 32.500 0.010 0.000 0.714 21 K HN -0.072 nan 8.250 nan 0.000 0.438 22 K N 1.273 121.685 120.400 0.020 0.000 2.097 22 K HA -0.021 4.300 4.320 0.000 0.000 0.206 22 K C 2.181 178.799 176.600 0.030 0.000 1.049 22 K CA 0.797 57.097 56.287 0.022 0.000 0.933 22 K CB -0.459 32.051 32.500 0.016 0.000 0.717 22 K HN 0.066 nan 8.250 nan 0.000 0.442 23 L N 0.187 121.427 121.223 0.029 0.000 2.109 23 L HA -0.150 4.190 4.340 0.000 0.000 0.207 23 L C 2.327 179.229 176.870 0.054 0.000 1.086 23 L CA 1.032 55.891 54.840 0.031 0.000 0.760 23 L CB -0.224 41.848 42.059 0.022 0.000 0.910 23 L HN 0.181 nan 8.230 nan 0.000 0.437 24 E N 0.476 120.718 120.200 0.071 0.000 2.051 24 E HA -0.225 4.125 4.350 0.000 0.000 0.192 24 E C 2.125 178.846 176.600 0.203 0.000 0.991 24 E CA 1.573 58.053 56.400 0.134 0.000 0.799 24 E CB -0.091 29.661 29.700 0.087 0.000 0.748 24 E HN 0.381 nan 8.360 nan 0.000 0.449 25 A N 0.398 123.282 122.820 0.108 0.000 1.883 25 A HA -0.180 4.140 4.320 0.000 0.000 0.217 25 A C 2.226 179.879 177.584 0.114 0.000 1.186 25 A CA 1.704 53.800 52.037 0.099 0.000 0.624 25 A CB -0.906 18.122 19.000 0.047 0.000 0.822 25 A HN 0.392 nan 8.150 nan 0.000 0.444 26 L N 0.050 121.316 121.223 0.071 0.000 2.141 26 L HA -0.102 4.239 4.340 0.000 0.000 0.209 26 L C 2.241 179.124 176.870 0.021 0.000 1.094 26 L CA 2.450 57.314 54.840 0.041 0.000 0.763 26 L CB -0.583 41.488 42.059 0.021 0.000 0.908 26 L HN 0.618 nan 8.230 nan 0.000 0.437 27 E N -0.985 119.222 120.200 0.012 0.000 2.171 27 E HA -0.292 4.058 4.350 0.000 0.000 0.197 27 E C 0.779 177.235 176.600 -0.240 0.000 0.997 27 E CA 1.678 58.006 56.400 -0.120 0.000 0.810 27 E CB -0.068 29.535 29.700 -0.160 0.000 0.738 27 E HN 0.722 nan 8.360 nan 0.000 0.467 28 H N -1.096 117.974 119.070 0.001 0.000 2.507 28 H HA 0.377 4.933 4.556 0.001 0.000 0.294 28 H C 0.287 175.616 175.328 0.001 0.000 1.064 28 H CA 0.295 56.344 56.048 0.001 0.000 1.138 28 H CB 0.997 30.759 29.762 0.001 0.000 1.515 28 H HN 0.346 nan 8.280 nan 0.000 0.547 29 G N 0.000 108.836 108.800 0.060 0.000 0.000 29 G HA2 0.000 3.960 3.960 0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 0.000 0.000 0.000 29 G CA 0.000 45.123 45.100 0.039 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000