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 3c3r_1_B DATA FIRST_RESID 221 DATA SEQUENCE EDDDIKQLAA WAT 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 221 E HA 0.000 nan 4.350 nan 0.000 0.291 221 E C 0.000 176.598 176.600 -0.004 0.000 1.382 221 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 221 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 222 D N 0.496 120.895 120.400 -0.001 0.000 2.158 222 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 222 D C 1.064 177.366 176.300 0.004 0.000 0.995 222 D CA 1.699 55.700 54.000 0.002 0.000 0.846 222 D CB 0.038 40.840 40.800 0.003 0.000 0.941 222 D HN 0.275 nan 8.370 nan 0.000 0.456 223 D N -0.998 119.404 120.400 0.003 0.000 2.354 223 D HA -0.045 4.595 4.640 -0.000 0.000 0.209 223 D C 0.647 176.949 176.300 0.003 0.000 1.015 223 D CA 0.237 54.240 54.000 0.005 0.000 0.867 223 D CB 0.248 41.050 40.800 0.004 0.000 0.933 223 D HN 0.219 nan 8.370 nan 0.000 0.520 224 D N -0.266 120.132 120.400 -0.003 0.000 2.271 224 D HA 0.085 4.725 4.640 -0.000 0.000 0.206 224 D C 2.132 178.427 176.300 -0.009 0.000 0.967 224 D CA 0.138 54.132 54.000 -0.010 0.000 0.867 224 D CB 0.563 41.351 40.800 -0.019 0.000 0.960 224 D HN 0.175 nan 8.370 nan 0.000 0.509 225 I N 0.966 121.535 120.570 -0.002 0.000 2.179 225 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 225 I C 2.020 178.151 176.117 0.022 0.000 1.088 225 I CA 1.161 62.466 61.300 0.008 0.000 1.357 225 I CB -0.057 37.948 38.000 0.009 0.000 1.051 225 I HN -0.015 nan 8.210 nan 0.000 0.409 226 K N 0.166 120.579 120.400 0.021 0.000 2.074 226 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 226 K C 2.093 178.720 176.600 0.045 0.000 1.048 226 K CA 1.337 57.642 56.287 0.030 0.000 0.926 226 K CB -0.105 32.409 32.500 0.023 0.000 0.713 226 K HN 0.334 nan 8.250 nan 0.000 0.444 227 Q N 0.461 120.285 119.800 0.039 0.000 2.212 227 Q HA 0.015 4.354 4.340 -0.000 0.000 0.199 227 Q C 2.228 178.282 176.000 0.090 0.000 0.950 227 Q CA 0.755 56.592 55.803 0.057 0.000 0.863 227 Q CB -0.148 28.609 28.738 0.031 0.000 0.944 227 Q HN 0.349 nan 8.270 nan 0.000 0.465 228 L N 0.330 121.584 121.223 0.051 0.000 2.012 228 L HA -0.204 4.135 4.340 -0.000 0.000 0.210 228 L C 2.300 179.293 176.870 0.205 0.000 1.073 228 L CA 1.367 56.247 54.840 0.067 0.000 0.748 228 L CB -0.525 41.534 42.059 -0.000 0.000 0.891 228 L HN 0.163 nan 8.230 nan 0.000 0.431 229 A N -0.467 122.434 122.820 0.135 0.000 1.902 229 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 229 A C 2.364 180.028 177.584 0.134 0.000 1.181 229 A CA 1.811 53.925 52.037 0.127 0.000 0.623 229 A CB -0.641 18.404 19.000 0.074 0.000 0.818 229 A HN 0.479 nan 8.150 nan 0.000 0.443 230 A N -2.020 120.878 122.820 0.130 0.000 2.016 230 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 230 A C 1.869 179.538 177.584 0.143 0.000 1.162 230 A CA 1.101 53.200 52.037 0.104 0.000 0.662 230 A CB -0.798 18.249 19.000 0.078 0.000 0.812 230 A HN 0.882 nan 8.150 nan 0.000 0.450 231 W N 0.925 122.225 121.300 -0.000 0.000 2.392 231 W HA -0.092 4.568 4.660 -0.000 0.000 0.279 231 W C 1.912 178.431 176.519 -0.000 0.000 1.225 231 W CA 1.584 58.929 57.345 -0.000 0.000 1.233 231 W CB 0.105 29.565 29.460 -0.000 0.000 1.122 231 W HN 0.310 nan 8.180 nan 0.000 0.561 232 A N 0.067 122.902 122.820 0.024 0.000 2.072 232 A HA 0.071 4.390 4.320 -0.000 0.000 0.216 232 A C 1.424 178.877 177.584 -0.218 0.000 1.156 232 A CA 1.226 53.138 52.037 -0.209 0.000 0.701 232 A CB -1.054 17.975 19.000 0.048 0.000 0.816 232 A HN 0.166 nan 8.150 nan 0.000 0.458 233 T N 0.000 114.482 114.554 -0.120 0.000 0.000 233 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 233 T CA 0.000 62.039 62.100 -0.102 0.000 0.000 233 T CB 0.000 68.840 68.868 -0.047 0.000 0.000 233 T HN 0.000 nan 8.240 nan 0.000 0.000