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 3cba_1_C DATA FIRST_RESID 1 DATA SEQUENCE AXAEAAEKAA KYAAEAAEKA AKAXA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 4 E N 0.909 121.111 120.200 0.004 0.000 2.051 4 E HA -0.107 4.243 4.350 0.000 0.000 0.192 4 E C 2.260 178.863 176.600 0.005 0.000 0.991 4 E CA 1.430 57.832 56.400 0.004 0.000 0.799 4 E CB -0.365 29.337 29.700 0.003 0.000 0.748 4 E HN 0.675 nan 8.360 nan 0.000 0.449 5 A N 1.556 124.377 122.820 0.001 0.000 1.902 5 A HA -0.107 4.213 4.320 0.000 0.000 0.217 5 A C 2.416 180.001 177.584 0.002 0.000 1.181 5 A CA 2.093 54.128 52.037 -0.002 0.000 0.623 5 A CB -0.530 18.466 19.000 -0.006 0.000 0.818 5 A HN 0.272 nan 8.150 nan 0.000 0.443 6 A N -0.530 122.293 122.820 0.005 0.000 1.930 6 A HA -0.144 4.176 4.320 0.000 0.000 0.217 6 A C 2.029 179.622 177.584 0.016 0.000 1.175 6 A CA 1.682 53.724 52.037 0.009 0.000 0.627 6 A CB -0.510 18.494 19.000 0.008 0.000 0.815 6 A HN 0.666 nan 8.150 nan 0.000 0.443 7 E N -0.035 120.174 120.200 0.015 0.000 2.077 7 E HA -0.259 4.091 4.350 0.000 0.000 0.193 7 E C 2.051 178.669 176.600 0.029 0.000 0.989 7 E CA 1.578 57.990 56.400 0.020 0.000 0.800 7 E CB -0.133 29.576 29.700 0.015 0.000 0.746 7 E HN 0.625 nan 8.360 nan 0.000 0.452 8 K N 0.039 120.455 120.400 0.027 0.000 2.026 8 K HA -0.153 4.167 4.320 0.000 0.000 0.208 8 K C 2.037 178.673 176.600 0.061 0.000 1.048 8 K CA 1.262 57.572 56.287 0.038 0.000 0.929 8 K CB -0.194 32.317 32.500 0.019 0.000 0.713 8 K HN 0.158 nan 8.250 nan 0.000 0.439 9 A N 0.979 123.823 122.820 0.041 0.000 1.877 9 A HA -0.099 4.221 4.320 0.000 0.000 0.216 9 A C 2.343 179.986 177.584 0.099 0.000 1.186 9 A CA 1.893 53.963 52.037 0.054 0.000 0.620 9 A CB -0.918 18.095 19.000 0.021 0.000 0.822 9 A HN 0.485 nan 8.150 nan 0.000 0.443 10 A N -0.226 122.634 122.820 0.065 0.000 1.902 10 A HA -0.175 4.145 4.320 0.000 0.000 0.217 10 A C 2.109 179.730 177.584 0.063 0.000 1.181 10 A CA 1.899 53.970 52.037 0.057 0.000 0.623 10 A CB -0.438 18.583 19.000 0.035 0.000 0.818 10 A HN 0.552 nan 8.150 nan 0.000 0.443 11 K N -1.943 118.497 120.400 0.067 0.000 2.097 11 K HA -0.133 4.187 4.320 0.000 0.000 0.205 11 K C 1.932 178.579 176.600 0.078 0.000 1.050 11 K CA 1.561 57.883 56.287 0.058 0.000 0.938 11 K CB -0.328 32.205 32.500 0.054 0.000 0.718 11 K HN 0.629 nan 8.250 nan 0.000 0.442 12 Y N 1.349 121.649 120.300 -0.000 0.000 2.163 12 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 12 Y C 2.229 178.129 175.900 -0.000 0.000 1.136 12 Y CA 1.438 59.538 58.100 -0.000 0.000 1.147 12 Y CB -0.295 38.165 38.460 -0.000 0.000 0.987 12 Y HN 0.039 nan 8.280 nan 0.000 0.509 13 A N 0.589 123.500 122.820 0.151 0.000 1.883 13 A HA -0.209 4.111 4.320 0.000 0.000 0.217 13 A C 2.415 179.982 177.584 -0.028 0.000 1.186 13 A CA 2.169 54.241 52.037 0.059 0.000 0.624 13 A CB -1.581 17.466 19.000 0.078 0.000 0.822 13 A HN 0.622 nan 8.150 nan 0.000 0.444 14 A N -0.553 122.256 122.820 -0.018 0.000 1.902 14 A HA -0.166 4.154 4.320 0.000 0.000 0.217 14 A C 1.962 179.503 177.584 -0.071 0.000 1.181 14 A CA 1.704 53.722 52.037 -0.033 0.000 0.623 14 A CB -0.466 18.525 19.000 -0.015 0.000 0.818 14 A HN 0.499 nan 8.150 nan 0.000 0.443 15 E N -0.061 120.072 120.200 -0.111 0.000 2.085 15 E HA -0.172 4.178 4.350 0.000 0.000 0.194 15 E C 2.370 178.861 176.600 -0.181 0.000 0.994 15 E CA 1.297 57.610 56.400 -0.146 0.000 0.801 15 E CB -0.577 29.009 29.700 -0.189 0.000 0.743 15 E HN 0.585 nan 8.360 nan 0.000 0.453 16 A N 1.475 124.138 122.820 -0.261 0.000 1.902 16 A HA -0.069 4.251 4.320 0.000 0.000 0.217 16 A C 2.425 179.943 177.584 -0.111 0.000 1.181 16 A CA 2.023 53.926 52.037 -0.223 0.000 0.623 16 A CB -0.535 18.307 19.000 -0.264 0.000 0.818 16 A HN 0.271 nan 8.150 nan 0.000 0.443 17 A N -0.346 122.425 122.820 -0.081 0.000 1.898 17 A HA -0.172 4.148 4.320 0.000 0.000 0.216 17 A C 2.021 179.578 177.584 -0.045 0.000 1.181 17 A CA 1.775 53.783 52.037 -0.047 0.000 0.620 17 A CB -0.585 18.396 19.000 -0.031 0.000 0.819 17 A HN 0.670 nan 8.150 nan 0.000 0.442 18 E N 0.061 120.230 120.200 -0.051 0.000 2.085 18 E HA -0.250 4.100 4.350 0.000 0.000 0.194 18 E C 1.935 178.510 176.600 -0.043 0.000 0.994 18 E CA 1.624 57.999 56.400 -0.043 0.000 0.801 18 E CB -0.115 29.558 29.700 -0.045 0.000 0.743 18 E HN 0.623 nan 8.360 nan 0.000 0.453 19 K N -0.175 120.191 120.400 -0.057 0.000 2.057 19 K HA -0.093 4.227 4.320 0.000 0.000 0.206 19 K C 2.165 178.742 176.600 -0.038 0.000 1.050 19 K CA 0.934 57.191 56.287 -0.050 0.000 0.935 19 K CB -0.096 32.365 32.500 -0.066 0.000 0.715 19 K HN 0.140 nan 8.250 nan 0.000 0.439 20 A N 1.606 124.403 122.820 -0.039 0.000 1.898 20 A HA -0.104 4.217 4.320 0.000 0.000 0.216 20 A C 2.389 179.961 177.584 -0.021 0.000 1.181 20 A CA 1.779 53.800 52.037 -0.027 0.000 0.620 20 A CB -0.685 18.301 19.000 -0.024 0.000 0.819 20 A HN 0.320 nan 8.150 nan 0.000 0.442 21 A N -0.121 122.686 122.820 -0.022 0.000 1.908 21 A HA -0.207 4.113 4.320 0.000 0.000 0.218 21 A C 2.111 179.686 177.584 -0.016 0.000 1.181 21 A CA 1.977 54.004 52.037 -0.017 0.000 0.627 21 A CB -0.432 18.558 19.000 -0.017 0.000 0.818 21 A HN 0.564 nan 8.150 nan 0.000 0.445 22 K N -0.357 120.032 120.400 -0.019 0.000 2.155 22 K HA 0.192 4.512 4.320 0.000 0.000 0.203 22 K C 1.257 177.849 176.600 -0.014 0.000 1.052 22 K CA 0.439 56.716 56.287 -0.016 0.000 0.948 22 K CB -0.293 32.196 32.500 -0.018 0.000 0.728 22 K HN 0.505 nan 8.250 nan 0.000 0.448 25 A N 0.000 122.815 122.820 -0.008 0.000 0.000 25 A HA 0.000 4.320 4.320 0.000 0.000 0.000 25 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 25 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 25 A HN 0.000 nan 8.150 nan 0.000 0.000