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 1ng8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXG 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 V HA 0.000 4.188 4.120 0.113 0.000 0.244 1 V C 0.000 176.146 176.094 0.087 0.000 1.182 1 V CA 0.000 62.353 62.300 0.089 0.000 1.235 1 V CB 0.000 31.863 31.823 0.067 0.000 1.184 2 G N 4.057 112.918 108.800 0.103 0.000 2.472 2 G HA2 -0.152 3.865 3.960 0.095 0.000 0.217 2 G HA3 -0.152 3.858 3.960 0.083 0.000 0.217 2 G C -1.822 173.167 174.900 0.148 0.000 2.125 2 G CA 0.179 45.341 45.100 0.103 0.000 1.637 2 G HN 0.618 8.872 8.290 0.117 0.107 0.548 15 G N 0.000 108.887 108.800 0.144 0.000 0.000 15 G HA2 0.000 4.009 3.960 0.082 0.000 0.000 15 G HA3 0.000 4.169 3.960 0.348 0.000 0.000 15 G CA 0.000 45.214 45.100 0.191 0.000 0.000 15 G HN 0.000 8.388 8.290 0.163 0.000 0.000