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 2yvc_1_E DATA FIRST_RESID 7 DATA SEQUENCE MDITD 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 7 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 7 M C 0.000 176.300 176.300 -0.000 0.000 1.140 7 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 7 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 8 D N -0.413 119.987 120.400 -0.000 0.000 2.807 8 D HA 1.117 5.757 4.640 -0.000 0.000 0.279 8 D C -0.737 175.563 176.300 -0.000 0.000 1.247 8 D CA 0.258 54.258 54.000 -0.000 0.000 0.749 8 D CB -0.169 40.631 40.800 -0.000 0.000 1.264 8 D HN 2.833 11.203 8.370 -0.000 0.000 0.421 9 I N -2.505 118.065 120.570 -0.000 0.000 3.181 9 I HA 1.098 5.268 4.170 -0.000 0.000 0.311 9 I C 0.281 176.398 176.117 -0.000 0.000 1.287 9 I CA 0.193 61.492 61.300 -0.000 0.000 0.958 9 I CB 1.382 39.382 38.000 -0.000 0.000 1.294 9 I HN 2.204 10.414 8.210 -0.000 0.000 0.467 10 T N 0.245 114.799 114.554 -0.000 0.000 3.012 10 T HA 0.819 5.169 4.350 -0.000 0.000 0.330 10 T C -0.287 174.413 174.700 -0.000 0.000 1.321 10 T CA 0.422 62.522 62.100 -0.000 0.000 1.067 10 T CB 0.293 69.161 68.868 -0.000 0.000 1.235 10 T HN 2.238 10.478 8.240 -0.000 0.000 0.479 11 D N 0.000 120.400 120.400 -0.000 0.000 0.000 11 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 11 D CA 0.000 54.000 54.000 -0.000 0.000 0.000 11 D CB 0.000 40.800 40.800 -0.000 0.000 0.000 11 D HN 0.000 8.370 8.370 -0.000 0.000 0.000