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 3gjt_1_F DATA FIRST_RESID 7 DATA SEQUENCE IEPD 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 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 7 I C 0.000 176.117 176.117 -0.000 0.000 1.063 7 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 7 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 8 E N 6.275 126.475 120.200 -0.000 0.000 2.234 8 E HA 0.622 4.972 4.350 -0.000 0.000 0.266 8 E C -2.406 174.194 176.600 -0.000 0.000 0.877 8 E CA -1.621 54.779 56.400 -0.000 0.000 0.758 8 E CB 1.615 31.315 29.700 -0.000 0.000 1.170 8 E HN 0.457 8.817 8.360 -0.000 0.000 0.415 9 P HA 0.343 4.763 4.420 -0.000 0.000 0.281 9 P C -0.945 176.355 177.300 -0.000 0.000 1.249 9 P CA -0.359 62.741 63.100 -0.000 0.000 0.810 9 P CB 1.319 33.020 31.700 -0.000 0.000 1.008 10 D N 0.000 120.400 120.400 -0.000 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 10 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 D HN 0.000 8.370 8.370 -0.000 0.000 0.683