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 1m4p_1_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 4.047 124.247 120.200 -0.000 0.000 2.467 206 E HA -0.095 4.255 4.350 -0.000 0.000 0.264 206 E C -0.818 175.782 176.600 -0.000 0.000 1.020 206 E CA -0.701 55.699 56.400 -0.000 0.000 0.945 206 E CB 0.120 29.820 29.700 -0.000 0.000 0.942 206 E HN -0.010 8.350 8.360 -0.000 0.000 0.449 207 P HA -0.022 4.398 4.420 -0.000 0.000 0.200 207 P C 0.997 178.297 177.300 -0.000 0.000 1.186 207 P CA 0.529 63.629 63.100 -0.000 0.000 0.896 207 P CB 0.310 32.010 31.700 -0.000 0.000 0.729 208 T N -1.977 112.577 114.554 -0.000 0.000 12.862 208 T HA -0.412 3.938 4.350 -0.000 0.000 0.413 208 T C -0.966 173.734 174.700 -0.000 0.000 1.489 208 T CA 1.763 63.863 62.100 -0.000 0.000 2.437 208 T CB -0.576 68.291 68.868 -0.000 0.000 2.763 208 T HN 0.196 8.436 8.240 -0.000 0.000 0.666 209 A N -0.318 122.502 122.820 -0.000 0.000 2.435 209 A HA -0.078 4.242 4.320 -0.000 0.000 0.686 209 A C -2.701 174.883 177.584 -0.000 0.000 0.138 209 A CA -0.045 51.992 52.037 -0.000 0.000 0.024 209 A CB -0.895 18.105 19.000 -0.000 0.000 3.974 209 A HN -0.335 7.732 8.150 -0.000 0.082 0.548 210 P HA 0.528 4.948 4.420 -0.000 0.000 0.280 210 P C -2.218 175.082 177.300 -0.000 0.000 1.244 210 P CA -0.818 62.282 63.100 -0.000 0.000 0.784 210 P CB -0.615 31.085 31.700 -0.000 0.000 0.913 211 P HA 0.246 4.666 4.420 -0.000 0.000 0.277 211 P C -0.916 176.384 177.300 -0.000 0.000 1.271 211 P CA -0.690 62.410 63.100 -0.000 0.000 0.795 211 P CB 1.005 32.705 31.700 -0.000 0.000 1.101 212 E N -0.616 119.584 120.200 -0.000 0.000 2.280 212 E HA 0.059 4.409 4.350 -0.000 0.000 0.264 212 E C -0.493 176.107 176.600 -0.000 0.000 1.064 212 E CA -0.122 56.278 56.400 -0.000 0.000 0.900 212 E CB 1.392 31.091 29.700 -0.000 0.000 1.123 212 E HN 0.577 8.937 8.360 -0.000 0.000 0.418 213 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