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_E DATA FIRST_RESID 2 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 2 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2 I C 0.000 176.117 176.117 -0.000 0.000 1.063 2 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 2 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 3 E N 5.546 125.746 120.200 -0.000 0.000 2.183 3 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 3 E C -2.295 174.305 176.600 -0.000 0.000 0.919 3 E CA -1.636 54.764 56.400 -0.000 0.000 0.781 3 E CB 1.402 31.102 29.700 -0.000 0.000 1.140 3 E HN 0.374 8.734 8.360 -0.000 0.000 0.402 4 P HA 0.325 4.745 4.420 -0.000 0.000 0.281 4 P C -0.950 176.350 177.300 -0.000 0.000 1.249 4 P CA -0.390 62.711 63.100 -0.000 0.000 0.810 4 P CB 1.254 32.954 31.700 -0.000 0.000 1.008 5 D N 0.000 120.400 120.400 -0.000 0.000 6.856 5 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 5 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 5 D HN 0.000 8.370 8.370 -0.000 0.000 0.683