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 3h5f_1_C DATA FIRST_RESID 1 DATA SEQUENCE EWEALEKKLA ALESKXQALE 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 0.000 176.663 176.600 0.104 0.000 1.382 1 E CA 0.000 56.450 56.400 0.083 0.000 0.976 1 E CB 0.000 29.753 29.700 0.088 0.000 0.812 2 W N 2.315 123.616 121.300 0.000 0.000 2.358 2 W HA -0.129 4.531 4.660 0.001 0.000 0.303 2 W C 1.092 177.611 176.519 0.000 0.000 1.208 2 W CA 2.237 59.582 57.345 0.000 0.000 1.274 2 W CB 0.234 29.694 29.460 0.000 0.000 1.138 2 W HN 0.117 nan 8.180 nan 0.000 0.515 3 E N 0.480 120.774 120.200 0.157 0.000 2.106 3 E HA -0.126 4.217 4.350 -0.012 0.000 0.192 3 E C 2.352 178.933 176.600 -0.031 0.000 0.984 3 E CA 1.763 58.203 56.400 0.067 0.000 0.806 3 E CB -0.835 28.922 29.700 0.096 0.000 0.750 3 E HN 0.199 nan 8.360 nan 0.000 0.458 4 A N 0.365 123.167 122.820 -0.029 0.000 1.902 4 A HA -0.146 4.167 4.320 -0.012 0.000 0.217 4 A C 2.048 179.567 177.584 -0.109 0.000 1.181 4 A CA 1.100 53.107 52.037 -0.051 0.000 0.623 4 A CB -0.539 18.444 19.000 -0.027 0.000 0.818 4 A HN 0.163 nan 8.150 nan 0.000 0.443 5 L N -0.198 120.915 121.223 -0.184 0.000 2.017 5 L HA -0.167 4.166 4.340 -0.012 0.000 0.208 5 L C 2.470 179.159 176.870 -0.302 0.000 1.073 5 L CA 1.987 56.662 54.840 -0.275 0.000 0.745 5 L CB -0.609 41.190 42.059 -0.433 0.000 0.894 5 L HN 0.440 nan 8.230 nan 0.000 0.432 6 E N -0.487 119.500 120.200 -0.355 0.000 2.077 6 E HA -0.276 4.067 4.350 -0.012 0.000 0.193 6 E C 2.186 178.707 176.600 -0.130 0.000 0.989 6 E CA 1.123 57.374 56.400 -0.249 0.000 0.800 6 E CB -0.123 29.467 29.700 -0.185 0.000 0.746 6 E HN 0.347 nan 8.360 nan 0.000 0.452 7 K N 1.377 121.719 120.400 -0.097 0.000 2.063 7 K HA -0.208 4.105 4.320 -0.012 0.000 0.208 7 K C 1.952 178.515 176.600 -0.063 0.000 1.048 7 K CA 1.400 57.651 56.287 -0.060 0.000 0.928 7 K CB 0.066 32.541 32.500 -0.041 0.000 0.713 7 K HN -0.047 nan 8.250 nan 0.000 0.442 8 K N 0.361 120.713 120.400 -0.080 0.000 2.057 8 K HA -0.167 4.146 4.320 -0.012 0.000 0.207 8 K C 2.107 178.664 176.600 -0.072 0.000 1.049 8 K CA 1.140 57.384 56.287 -0.071 0.000 0.931 8 K CB -0.171 32.281 32.500 -0.080 0.000 0.714 8 K HN 0.047 nan 8.250 nan 0.000 0.440 9 L N 0.947 122.114 121.223 -0.094 0.000 2.046 9 L HA -0.127 4.206 4.340 -0.012 0.000 0.208 9 L C 2.235 179.071 176.870 -0.056 0.000 1.077 9 L CA 1.697 56.488 54.840 -0.081 0.000 0.747 9 L CB -0.752 41.243 42.059 -0.107 0.000 0.896 9 L HN 0.149 nan 8.230 nan 0.000 0.432 10 A N -0.905 121.883 122.820 -0.053 0.000 1.902 10 A HA -0.132 4.181 4.320 -0.012 0.000 0.217 10 A C 2.462 180.028 177.584 -0.029 0.000 1.181 10 A CA 1.748 53.764 52.037 -0.035 0.000 0.623 10 A CB -1.066 17.917 19.000 -0.029 0.000 0.818 10 A HN 0.480 nan 8.150 nan 0.000 0.443 11 A N -0.138 122.663 122.820 -0.032 0.000 1.892 11 A HA -0.132 4.181 4.320 -0.012 0.000 0.218 11 A C 2.198 179.767 177.584 -0.024 0.000 1.188 11 A CA 1.678 53.700 52.037 -0.026 0.000 0.631 11 A CB -0.679 18.304 19.000 -0.027 0.000 0.822 11 A HN 0.490 nan 8.150 nan 0.000 0.447 12 L N -0.896 120.309 121.223 -0.029 0.000 2.017 12 L HA -0.218 4.115 4.340 -0.012 0.000 0.208 12 L C 2.660 179.517 176.870 -0.021 0.000 1.073 12 L CA 1.706 56.531 54.840 -0.026 0.000 0.745 12 L CB -0.696 41.344 42.059 -0.032 0.000 0.894 12 L HN 0.492 nan 8.230 nan 0.000 0.432 13 E N -0.461 119.726 120.200 -0.022 0.000 2.070 13 E HA -0.281 4.062 4.350 -0.012 0.000 0.197 13 E C 2.321 178.913 176.600 -0.012 0.000 1.004 13 E CA 1.728 58.118 56.400 -0.016 0.000 0.805 13 E CB -0.186 29.504 29.700 -0.017 0.000 0.744 13 E HN 0.337 nan 8.360 nan 0.000 0.451 14 S N 0.474 116.166 115.700 -0.013 0.000 2.382 14 S HA -0.118 4.345 4.470 -0.012 0.000 0.228 14 S C 0.950 175.545 174.600 -0.009 0.000 1.027 14 S CA 0.882 59.076 58.200 -0.010 0.000 0.991 14 S CB 0.030 63.223 63.200 -0.011 0.000 0.823 14 S HN 0.041 nan 8.310 nan 0.000 0.469 18 A N 1.600 124.419 122.820 -0.003 0.000 1.908 18 A HA -0.077 4.236 4.320 -0.012 0.000 0.218 18 A C 2.081 179.665 177.584 0.001 0.000 1.181 18 A CA 1.625 53.661 52.037 -0.002 0.000 0.627 18 A CB -0.733 18.265 19.000 -0.003 0.000 0.818 18 A HN 0.261 nan 8.150 nan 0.000 0.445 19 L N -0.988 120.236 121.223 0.000 0.000 2.093 19 L HA -0.164 4.169 4.340 -0.012 0.000 0.208 19 L C 2.636 179.509 176.870 0.006 0.000 1.085 19 L CA 1.656 56.498 54.840 0.003 0.000 0.755 19 L CB -0.461 41.599 42.059 0.001 0.000 0.904 19 L HN 0.631 nan 8.230 nan 0.000 0.435 20 E N 0.757 120.961 120.200 0.006 0.000 2.106 20 E HA -0.230 4.113 4.350 -0.012 0.000 0.192 20 E C 2.074 178.683 176.600 0.015 0.000 0.984 20 E CA 1.140 57.546 56.400 0.011 0.000 0.806 20 E CB 0.197 29.901 29.700 0.008 0.000 0.750 20 E HN 0.389 nan 8.360 nan 0.000 0.458 21 K N 0.468 120.874 120.400 0.009 0.000 2.103 21 K HA -0.107 4.206 4.320 -0.012 0.000 0.204 21 K C 2.215 178.823 176.600 0.014 0.000 1.052 21 K CA 1.097 57.389 56.287 0.008 0.000 0.945 21 K CB -0.028 32.472 32.500 -0.000 0.000 0.722 21 K HN -0.035 nan 8.250 nan 0.000 0.443 22 K N 0.974 121.381 120.400 0.013 0.000 2.032 22 K HA -0.173 4.140 4.320 -0.012 0.000 0.209 22 K C 2.081 178.697 176.600 0.026 0.000 1.048 22 K CA 1.094 57.391 56.287 0.016 0.000 0.927 22 K CB -0.109 32.397 32.500 0.010 0.000 0.712 22 K HN -0.021 nan 8.250 nan 0.000 0.441 23 L N 1.912 123.150 121.223 0.026 0.000 2.046 23 L HA -0.179 4.154 4.340 -0.012 0.000 0.208 23 L C 1.998 178.903 176.870 0.058 0.000 1.077 23 L CA 1.820 56.679 54.840 0.031 0.000 0.747 23 L CB -0.452 41.620 42.059 0.022 0.000 0.896 23 L HN 0.232 nan 8.230 nan 0.000 0.432 24 E N -0.098 120.146 120.200 0.073 0.000 2.070 24 E HA -0.285 4.058 4.350 -0.012 0.000 0.197 24 E C 2.147 178.885 176.600 0.230 0.000 1.004 24 E CA 1.473 57.960 56.400 0.146 0.000 0.805 24 E CB -0.495 29.262 29.700 0.094 0.000 0.744 24 E HN 0.646 nan 8.360 nan 0.000 0.451 25 A N 1.246 124.132 122.820 0.110 0.000 1.883 25 A HA -0.191 4.122 4.320 -0.012 0.000 0.217 25 A C 2.302 179.955 177.584 0.114 0.000 1.186 25 A CA 1.434 53.526 52.037 0.091 0.000 0.624 25 A CB -0.664 18.358 19.000 0.036 0.000 0.822 25 A HN 0.133 nan 8.150 nan 0.000 0.444 26 L N -0.181 121.088 121.223 0.075 0.000 2.079 26 L HA -0.181 4.152 4.340 -0.012 0.000 0.210 26 L C 2.352 179.242 176.870 0.033 0.000 1.081 26 L CA 1.995 56.863 54.840 0.046 0.000 0.752 26 L CB -0.737 41.337 42.059 0.025 0.000 0.896 26 L HN 0.453 nan 8.230 nan 0.000 0.433 27 E N -1.134 119.088 120.200 0.036 0.000 2.150 27 E HA -0.185 4.158 4.350 -0.012 0.000 0.193 27 E C 1.274 177.736 176.600 -0.231 0.000 0.985 27 E CA 1.064 57.407 56.400 -0.095 0.000 0.814 27 E CB -0.048 29.574 29.700 -0.129 0.000 0.752 27 E HN 0.648 nan 8.360 nan 0.000 0.466 28 H N -0.962 118.107 119.070 -0.001 0.000 2.517 28 H HA 0.317 4.866 4.556 -0.013 0.000 0.282 28 H C 0.422 175.750 175.328 -0.001 0.000 1.023 28 H CA 0.302 56.349 56.048 -0.001 0.000 1.169 28 H CB 0.948 30.709 29.762 -0.001 0.000 1.454 28 H HN 0.221 nan 8.280 nan 0.000 0.556 29 G N 0.000 108.844 108.800 0.074 0.000 0.000 29 G HA2 0.000 3.953 3.960 -0.012 0.000 0.000 29 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 29 G CA 0.000 45.126 45.100 0.043 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000