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 1m4q_8_B DATA FIRST_RESID 205 DATA SEQUENCE PEPTAPPEE 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 205 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 205 P C 0.000 177.300 177.300 -0.000 0.000 1.155 205 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 205 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 206 E N 1.157 121.357 120.200 -0.000 0.000 2.435 206 E HA 0.068 4.418 4.350 -0.000 0.000 0.256 206 E C -1.149 175.451 176.600 -0.000 0.000 1.245 206 E CA -0.679 55.721 56.400 -0.000 0.000 0.989 206 E CB -0.173 29.527 29.700 -0.000 0.000 0.983 206 E HN 0.003 8.363 8.360 -0.000 0.000 0.480 207 P HA 0.119 4.539 4.420 -0.000 0.000 0.197 207 P C 0.908 178.208 177.300 -0.000 0.000 1.188 207 P CA 0.171 63.271 63.100 -0.000 0.000 0.873 207 P CB 0.701 32.401 31.700 -0.000 0.000 0.712 208 T N -0.639 113.915 114.554 -0.000 0.000 11.028 208 T HA -0.472 3.878 4.350 -0.000 0.000 0.411 208 T C -0.941 173.759 174.700 -0.000 0.000 1.501 208 T CA 0.921 63.021 62.100 -0.000 0.000 2.469 208 T CB -0.042 68.826 68.868 -0.000 0.000 2.866 208 T HN 0.153 8.393 8.240 -0.000 0.000 1.020 209 A N -0.597 122.223 122.820 -0.000 0.000 3.277 209 A HA -0.194 4.126 4.320 -0.000 0.000 0.654 209 A C -2.852 174.732 177.584 -0.000 0.000 0.495 209 A CA 0.225 52.263 52.037 -0.000 0.000 0.233 209 A CB -0.940 18.060 19.000 -0.000 0.000 3.774 209 A HN 0.011 8.008 8.150 -0.000 0.153 0.535 210 P HA 0.198 4.618 4.420 -0.000 0.000 0.271 210 P C -2.067 175.233 177.300 -0.000 0.000 1.233 210 P CA -0.841 62.259 63.100 -0.000 0.000 0.789 210 P CB -0.158 31.542 31.700 -0.000 0.000 0.951 211 P HA 0.190 4.610 4.420 -0.000 0.000 0.279 211 P C -1.261 176.039 177.300 -0.000 0.000 1.282 211 P CA -0.275 62.825 63.100 -0.000 0.000 0.788 211 P CB 1.348 33.048 31.700 -0.000 0.000 1.139 212 E N -1.608 118.592 120.200 -0.000 0.000 3.240 212 E HA 0.040 4.390 4.350 -0.000 0.000 0.103 212 E C -0.832 175.768 176.600 -0.000 0.000 1.246 212 E CA -0.336 56.064 56.400 -0.000 0.000 0.790 212 E CB 0.850 30.550 29.700 -0.000 0.000 2.027 212 E HN 0.437 8.797 8.360 -0.000 0.000 0.511 213 E N 0.000 120.200 120.200 -0.000 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 213 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 213 E HN 0.000 8.360 8.360 -0.000 0.000 0.440