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_A 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 0.000 176.684 176.600 0.139 0.000 1.382 1 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1 E CB 0.000 29.745 29.700 0.074 0.000 0.812 2 W N 2.608 123.908 121.300 0.000 0.000 2.355 2 W HA -0.089 4.572 4.660 0.001 0.000 0.309 2 W C 1.359 177.878 176.519 0.000 0.000 1.206 2 W CA 2.357 59.703 57.345 0.000 0.000 1.284 2 W CB -0.174 29.286 29.460 0.000 0.000 1.145 2 W HN 0.132 nan 8.180 nan 0.000 0.502 3 E N 0.532 120.931 120.200 0.331 0.000 2.058 3 E HA -0.185 4.171 4.350 0.009 0.000 0.194 3 E C 2.405 179.088 176.600 0.138 0.000 0.997 3 E CA 2.311 58.828 56.400 0.196 0.000 0.801 3 E CB -1.014 28.747 29.700 0.101 0.000 0.746 3 E HN 0.174 nan 8.360 nan 0.000 0.450 4 A N 0.863 123.745 122.820 0.104 0.000 1.908 4 A HA -0.205 4.120 4.320 0.009 0.000 0.218 4 A C 2.258 179.869 177.584 0.046 0.000 1.181 4 A CA 1.583 53.657 52.037 0.061 0.000 0.627 4 A CB -0.862 18.165 19.000 0.044 0.000 0.818 4 A HN 0.307 nan 8.150 nan 0.000 0.445 5 L N -0.406 120.839 121.223 0.036 0.000 2.012 5 L HA -0.223 4.122 4.340 0.009 0.000 0.210 5 L C 2.475 179.355 176.870 0.016 0.000 1.073 5 L CA 2.242 57.076 54.840 -0.010 0.000 0.748 5 L CB -0.393 41.606 42.059 -0.100 0.000 0.891 5 L HN 0.509 nan 8.230 nan 0.000 0.431 6 E N -0.439 119.808 120.200 0.078 0.000 2.077 6 E HA -0.224 4.131 4.350 0.009 0.000 0.193 6 E C 2.072 178.709 176.600 0.062 0.000 0.989 6 E CA 1.052 57.510 56.400 0.096 0.000 0.800 6 E CB 0.005 29.809 29.700 0.174 0.000 0.746 6 E HN 0.389 nan 8.360 nan 0.000 0.452 7 K N 1.107 121.541 120.400 0.058 0.000 2.097 7 K HA -0.094 4.232 4.320 0.009 0.000 0.205 7 K C 1.935 178.551 176.600 0.026 0.000 1.050 7 K CA 0.979 57.289 56.287 0.039 0.000 0.938 7 K CB -0.183 32.339 32.500 0.036 0.000 0.718 7 K HN 0.084 nan 8.250 nan 0.000 0.442 8 K N 0.556 120.968 120.400 0.020 0.000 2.097 8 K HA -0.091 4.234 4.320 0.009 0.000 0.205 8 K C 2.129 178.733 176.600 0.007 0.000 1.050 8 K CA 0.615 56.907 56.287 0.009 0.000 0.938 8 K CB -0.177 32.324 32.500 0.002 0.000 0.718 8 K HN -0.064 nan 8.250 nan 0.000 0.442 9 L N 1.112 122.340 121.223 0.008 0.000 2.046 9 L HA -0.137 4.208 4.340 0.009 0.000 0.208 9 L C 2.243 179.121 176.870 0.013 0.000 1.077 9 L CA 1.681 56.525 54.840 0.007 0.000 0.747 9 L CB -0.620 41.443 42.059 0.008 0.000 0.896 9 L HN 0.124 nan 8.230 nan 0.000 0.432 10 A N -0.682 122.149 122.820 0.019 0.000 1.908 10 A HA -0.180 4.145 4.320 0.009 0.000 0.218 10 A C 2.454 180.046 177.584 0.013 0.000 1.181 10 A CA 1.918 53.966 52.037 0.018 0.000 0.627 10 A CB -1.167 17.846 19.000 0.022 0.000 0.818 10 A HN 0.538 nan 8.150 nan 0.000 0.445 11 A N -0.360 122.467 122.820 0.012 0.000 1.883 11 A HA -0.094 4.231 4.320 0.009 0.000 0.217 11 A C 2.185 179.773 177.584 0.007 0.000 1.186 11 A CA 1.601 53.643 52.037 0.009 0.000 0.624 11 A CB -0.625 18.380 19.000 0.008 0.000 0.822 11 A HN 0.483 nan 8.150 nan 0.000 0.444 12 L N -0.804 120.422 121.223 0.005 0.000 2.141 12 L HA -0.186 4.160 4.340 0.009 0.000 0.209 12 L C 2.587 179.460 176.870 0.004 0.000 1.094 12 L CA 1.404 56.246 54.840 0.003 0.000 0.763 12 L CB -0.479 41.580 42.059 0.000 0.000 0.908 12 L HN 0.499 nan 8.230 nan 0.000 0.437 13 E N -0.586 119.618 120.200 0.006 0.000 2.110 13 E HA -0.173 4.182 4.350 0.009 0.000 0.193 13 E C 2.299 178.903 176.600 0.007 0.000 0.988 13 E CA 1.341 57.745 56.400 0.007 0.000 0.804 13 E CB -0.000 29.705 29.700 0.009 0.000 0.745 13 E HN 0.360 nan 8.360 nan 0.000 0.458 14 S N 0.702 116.406 115.700 0.007 0.000 2.383 14 S HA -0.070 4.405 4.470 0.009 0.000 0.227 14 S C 0.992 175.596 174.600 0.006 0.000 1.026 14 S CA 0.824 59.028 58.200 0.006 0.000 0.981 14 S CB 0.021 63.225 63.200 0.007 0.000 0.818 14 S HN 0.143 nan 8.310 nan 0.000 0.472 18 A N 1.307 124.131 122.820 0.006 0.000 1.892 18 A HA -0.180 4.145 4.320 0.009 0.000 0.218 18 A C 1.799 179.388 177.584 0.008 0.000 1.188 18 A CA 1.761 53.802 52.037 0.006 0.000 0.631 18 A CB -0.615 18.388 19.000 0.006 0.000 0.822 18 A HN 0.388 nan 8.150 nan 0.000 0.447 19 L N -0.275 120.953 121.223 0.008 0.000 2.109 19 L HA -0.078 4.267 4.340 0.009 0.000 0.207 19 L C 2.293 179.170 176.870 0.011 0.000 1.086 19 L CA 2.408 57.253 54.840 0.008 0.000 0.760 19 L CB -0.575 41.487 42.059 0.007 0.000 0.910 19 L HN 0.606 nan 8.230 nan 0.000 0.437 20 E N -0.821 119.385 120.200 0.011 0.000 2.085 20 E HA -0.249 4.106 4.350 0.009 0.000 0.194 20 E C 1.865 178.476 176.600 0.019 0.000 0.994 20 E CA 1.189 57.598 56.400 0.014 0.000 0.801 20 E CB 0.152 29.859 29.700 0.012 0.000 0.743 20 E HN 0.293 nan 8.360 nan 0.000 0.453 21 K N 0.682 121.091 120.400 0.015 0.000 2.062 21 K HA -0.088 4.237 4.320 0.009 0.000 0.205 21 K C 2.065 178.678 176.600 0.021 0.000 1.051 21 K CA 1.012 57.308 56.287 0.015 0.000 0.941 21 K CB -0.236 32.269 32.500 0.008 0.000 0.719 21 K HN 0.114 nan 8.250 nan 0.000 0.440 22 K N 0.567 120.978 120.400 0.019 0.000 2.057 22 K HA -0.096 4.229 4.320 0.009 0.000 0.207 22 K C 2.161 178.778 176.600 0.028 0.000 1.049 22 K CA 1.012 57.311 56.287 0.020 0.000 0.931 22 K CB -0.195 32.313 32.500 0.014 0.000 0.714 22 K HN -0.084 nan 8.250 nan 0.000 0.440 23 L N 1.167 122.406 121.223 0.027 0.000 2.083 23 L HA -0.174 4.172 4.340 0.009 0.000 0.209 23 L C 2.326 179.228 176.870 0.053 0.000 1.083 23 L CA 1.602 56.459 54.840 0.029 0.000 0.752 23 L CB -0.512 41.559 42.059 0.021 0.000 0.899 23 L HN 0.139 nan 8.230 nan 0.000 0.433 24 E N -0.265 119.976 120.200 0.069 0.000 2.085 24 E HA -0.209 4.146 4.350 0.009 0.000 0.194 24 E C 2.222 178.940 176.600 0.196 0.000 0.994 24 E CA 1.395 57.873 56.400 0.130 0.000 0.801 24 E CB -0.170 29.578 29.700 0.081 0.000 0.743 24 E HN 0.402 nan 8.360 nan 0.000 0.453 25 A N 0.406 123.289 122.820 0.104 0.000 1.858 25 A HA -0.145 4.180 4.320 0.009 0.000 0.216 25 A C 2.299 179.950 177.584 0.111 0.000 1.190 25 A CA 1.483 53.577 52.037 0.096 0.000 0.617 25 A CB -0.831 18.197 19.000 0.047 0.000 0.827 25 A HN 0.336 nan 8.150 nan 0.000 0.443 26 L N -0.554 120.709 121.223 0.067 0.000 2.131 26 L HA -0.212 4.133 4.340 0.009 0.000 0.210 26 L C 2.648 179.529 176.870 0.018 0.000 1.092 26 L CA 1.735 56.597 54.840 0.038 0.000 0.759 26 L CB -0.524 41.547 42.059 0.020 0.000 0.903 26 L HN 0.664 nan 8.230 nan 0.000 0.435 27 E N 0.092 120.299 120.200 0.011 0.000 2.153 27 E HA -0.245 4.110 4.350 0.009 0.000 0.194 27 E C 1.117 177.567 176.600 -0.250 0.000 0.988 27 E CA 1.382 57.711 56.400 -0.118 0.000 0.811 27 E CB 0.060 29.672 29.700 -0.145 0.000 0.746 27 E HN 0.616 nan 8.360 nan 0.000 0.466 28 H N -0.857 118.213 119.070 0.000 0.000 2.505 28 H HA 0.369 4.930 4.556 0.008 0.000 0.289 28 H C 0.323 175.651 175.328 0.000 0.000 1.052 28 H CA 0.308 56.356 56.048 0.000 0.000 1.156 28 H CB 1.114 30.876 29.762 0.000 0.000 1.507 28 H HN 0.356 nan 8.280 nan 0.000 0.548 29 G N 0.000 108.839 108.800 0.065 0.000 0.000 29 G HA2 0.000 3.965 3.960 0.009 0.000 0.000 29 G HA3 0.000 3.965 3.960 0.009 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