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_B 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 0.000 176.679 176.600 0.131 0.000 1.382 1 E CA 0.000 56.457 56.400 0.094 0.000 0.976 1 E CB 0.000 29.759 29.700 0.098 0.000 0.812 2 W N 2.257 123.558 121.300 0.000 0.000 2.355 2 W HA -0.151 4.509 4.660 0.000 0.000 0.309 2 W C 0.963 177.483 176.519 0.000 0.000 1.206 2 W CA 2.205 59.550 57.345 0.000 0.000 1.284 2 W CB 0.074 29.534 29.460 0.000 0.000 1.145 2 W HN 0.088 nan 8.180 nan 0.000 0.502 3 E N 1.021 121.172 120.200 -0.080 0.000 2.085 3 E HA -0.168 4.184 4.350 0.002 0.000 0.194 3 E C 2.433 178.922 176.600 -0.185 0.000 0.994 3 E CA 2.129 58.425 56.400 -0.173 0.000 0.801 3 E CB -0.977 28.725 29.700 0.003 0.000 0.743 3 E HN 0.272 nan 8.360 nan 0.000 0.453 4 A N 0.540 123.296 122.820 -0.106 0.000 1.933 4 A HA -0.159 4.163 4.320 0.002 0.000 0.218 4 A C 2.140 179.641 177.584 -0.139 0.000 1.175 4 A CA 1.247 53.229 52.037 -0.093 0.000 0.628 4 A CB -0.581 18.394 19.000 -0.042 0.000 0.814 4 A HN 0.254 nan 8.150 nan 0.000 0.444 5 L N 0.055 121.164 121.223 -0.190 0.000 2.056 5 L HA -0.107 4.235 4.340 0.002 0.000 0.207 5 L C 2.243 178.924 176.870 -0.314 0.000 1.078 5 L CA 2.200 56.909 54.840 -0.219 0.000 0.749 5 L CB -0.670 41.269 42.059 -0.201 0.000 0.901 5 L HN 0.505 nan 8.230 nan 0.000 0.433 6 E N -0.554 119.342 120.200 -0.506 0.000 2.085 6 E HA -0.266 4.085 4.350 0.002 0.000 0.194 6 E C 2.141 178.598 176.600 -0.238 0.000 0.994 6 E CA 1.412 57.550 56.400 -0.437 0.000 0.801 6 E CB -0.105 29.261 29.700 -0.556 0.000 0.743 6 E HN 0.491 nan 8.360 nan 0.000 0.453 7 K N 0.882 121.165 120.400 -0.195 0.000 2.057 7 K HA -0.136 4.185 4.320 0.002 0.000 0.207 7 K C 2.120 178.662 176.600 -0.097 0.000 1.049 7 K CA 1.097 57.312 56.287 -0.119 0.000 0.931 7 K CB 0.004 32.448 32.500 -0.093 0.000 0.714 7 K HN -0.009 nan 8.250 nan 0.000 0.440 8 K N 0.508 120.846 120.400 -0.103 0.000 2.057 8 K HA -0.120 4.201 4.320 0.002 0.000 0.206 8 K C 2.080 178.636 176.600 -0.073 0.000 1.050 8 K CA 0.784 57.026 56.287 -0.076 0.000 0.935 8 K CB -0.155 32.304 32.500 -0.070 0.000 0.715 8 K HN 0.007 nan 8.250 nan 0.000 0.439 9 L N 1.346 122.511 121.223 -0.095 0.000 2.046 9 L HA -0.124 4.218 4.340 0.002 0.000 0.208 9 L C 2.210 179.042 176.870 -0.064 0.000 1.077 9 L CA 1.775 56.567 54.840 -0.079 0.000 0.747 9 L CB -0.768 41.231 42.059 -0.100 0.000 0.896 9 L HN 0.118 nan 8.230 nan 0.000 0.432 10 A N -0.529 122.247 122.820 -0.074 0.000 1.883 10 A HA -0.144 4.178 4.320 0.002 0.000 0.217 10 A C 2.455 180.014 177.584 -0.042 0.000 1.186 10 A CA 2.013 54.017 52.037 -0.056 0.000 0.624 10 A CB -1.204 17.759 19.000 -0.061 0.000 0.822 10 A HN 0.570 nan 8.150 nan 0.000 0.444 11 A N -0.437 122.356 122.820 -0.045 0.000 1.902 11 A HA -0.031 4.290 4.320 0.002 0.000 0.217 11 A C 2.186 179.753 177.584 -0.028 0.000 1.181 11 A CA 1.485 53.502 52.037 -0.034 0.000 0.623 11 A CB -0.600 18.379 19.000 -0.034 0.000 0.818 11 A HN 0.471 nan 8.150 nan 0.000 0.443 12 L N -0.640 120.564 121.223 -0.031 0.000 2.046 12 L HA -0.217 4.124 4.340 0.002 0.000 0.208 12 L C 2.626 179.483 176.870 -0.021 0.000 1.077 12 L CA 1.651 56.476 54.840 -0.025 0.000 0.747 12 L CB -0.543 41.500 42.059 -0.027 0.000 0.896 12 L HN 0.485 nan 8.230 nan 0.000 0.432 13 E N -0.587 119.599 120.200 -0.023 0.000 2.110 13 E HA -0.187 4.164 4.350 0.002 0.000 0.193 13 E C 2.313 178.905 176.600 -0.014 0.000 0.988 13 E CA 1.458 57.847 56.400 -0.018 0.000 0.804 13 E CB -0.035 29.653 29.700 -0.019 0.000 0.745 13 E HN 0.374 nan 8.360 nan 0.000 0.458 14 S N 0.674 116.364 115.700 -0.016 0.000 2.371 14 S HA -0.054 4.417 4.470 0.002 0.000 0.224 14 S C 0.935 175.529 174.600 -0.010 0.000 1.029 14 S CA 0.695 58.887 58.200 -0.013 0.000 0.978 14 S CB 0.033 63.225 63.200 -0.014 0.000 0.833 14 S HN 0.141 nan 8.310 nan 0.000 0.466 18 A N 1.072 123.891 122.820 -0.001 0.000 1.902 18 A HA -0.144 4.177 4.320 0.002 0.000 0.217 18 A C 1.888 179.473 177.584 0.001 0.000 1.181 18 A CA 1.446 53.483 52.037 -0.000 0.000 0.623 18 A CB -0.364 18.634 19.000 -0.003 0.000 0.818 18 A HN 0.206 nan 8.150 nan 0.000 0.443 19 L N -0.336 120.887 121.223 -0.000 0.000 2.093 19 L HA -0.109 4.232 4.340 0.002 0.000 0.208 19 L C 2.411 179.283 176.870 0.004 0.000 1.085 19 L CA 2.312 57.153 54.840 0.000 0.000 0.755 19 L CB -0.737 41.321 42.059 -0.002 0.000 0.904 19 L HN 0.581 nan 8.230 nan 0.000 0.435 20 E N -0.076 120.128 120.200 0.006 0.000 2.106 20 E HA -0.240 4.111 4.350 0.002 0.000 0.192 20 E C 2.235 178.846 176.600 0.018 0.000 0.984 20 E CA 1.421 57.828 56.400 0.012 0.000 0.806 20 E CB -0.175 29.532 29.700 0.012 0.000 0.750 20 E HN 0.314 nan 8.360 nan 0.000 0.458 21 K N 0.480 120.889 120.400 0.015 0.000 2.020 21 K HA -0.233 4.088 4.320 0.002 0.000 0.212 21 K C 2.034 178.648 176.600 0.022 0.000 1.050 21 K CA 1.906 58.205 56.287 0.019 0.000 0.929 21 K CB -0.102 32.405 32.500 0.012 0.000 0.714 21 K HN 0.042 nan 8.250 nan 0.000 0.443 22 K N 0.385 120.793 120.400 0.013 0.000 2.097 22 K HA -0.147 4.175 4.320 0.002 0.000 0.206 22 K C 2.077 178.682 176.600 0.008 0.000 1.049 22 K CA 0.967 57.260 56.287 0.010 0.000 0.933 22 K CB -0.174 32.328 32.500 0.004 0.000 0.717 22 K HN 0.107 nan 8.250 nan 0.000 0.442 23 L N 1.883 123.111 121.223 0.007 0.000 2.046 23 L HA -0.145 4.196 4.340 0.002 0.000 0.208 23 L C 1.922 178.792 176.870 -0.000 0.000 1.077 23 L CA 1.892 56.730 54.840 -0.004 0.000 0.747 23 L CB -0.471 41.586 42.059 -0.003 0.000 0.896 23 L HN 0.104 nan 8.230 nan 0.000 0.432 24 E N 0.022 120.248 120.200 0.043 0.000 2.077 24 E HA -0.168 4.184 4.350 0.002 0.000 0.193 24 E C 2.183 178.867 176.600 0.140 0.000 0.989 24 E CA 1.307 57.785 56.400 0.130 0.000 0.800 24 E CB -0.404 29.384 29.700 0.148 0.000 0.746 24 E HN 0.608 nan 8.360 nan 0.000 0.452 25 A N 1.412 124.277 122.820 0.075 0.000 1.883 25 A HA -0.178 4.144 4.320 0.002 0.000 0.217 25 A C 2.271 179.872 177.584 0.028 0.000 1.186 25 A CA 1.395 53.467 52.037 0.058 0.000 0.624 25 A CB -0.662 18.359 19.000 0.034 0.000 0.822 25 A HN 0.246 nan 8.150 nan 0.000 0.444 26 L N 0.026 121.247 121.223 -0.003 0.000 2.046 26 L HA -0.153 4.188 4.340 0.002 0.000 0.208 26 L C 2.287 179.113 176.870 -0.072 0.000 1.077 26 L CA 2.733 57.557 54.840 -0.028 0.000 0.747 26 L CB -0.598 41.444 42.059 -0.029 0.000 0.896 26 L HN 0.618 nan 8.230 nan 0.000 0.432 27 E N -1.727 118.384 120.200 -0.149 0.000 2.047 27 E HA -0.226 4.125 4.350 0.002 0.000 0.191 27 E C 1.707 178.095 176.600 -0.353 0.000 0.987 27 E CA 1.404 57.609 56.400 -0.325 0.000 0.799 27 E CB -0.061 29.291 29.700 -0.581 0.000 0.752 27 E HN 0.665 nan 8.360 nan 0.000 0.449 28 H N -1.304 117.765 119.070 -0.001 0.000 2.654 28 H HA 0.259 4.816 4.556 0.002 0.000 0.264 28 H C 0.791 176.119 175.328 -0.001 0.000 0.954 28 H CA 0.642 56.689 56.048 -0.001 0.000 1.199 28 H CB 0.689 30.451 29.762 -0.001 0.000 1.446 28 H HN 0.122 nan 8.280 nan 0.000 0.516 29 G N 0.000 108.857 108.800 0.095 0.000 0.000 29 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 29 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 29 G CA 0.000 45.135 45.100 0.058 0.000 0.000 29 G HN 0.000 nan 8.290 nan 0.000 0.000