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 2je4_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLNXPI 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 L N 4.370 125.593 121.223 -0.000 0.000 2.341 2 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 2 L C -0.287 176.583 176.870 -0.000 0.000 1.005 2 L CA -0.665 54.175 54.840 -0.000 0.000 0.818 2 L CB 2.002 44.061 42.059 -0.000 0.000 1.259 2 L HN 0.736 8.966 8.230 -0.000 0.000 0.418 6 I N 0.000 120.570 120.570 -0.000 0.000 2.984 6 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 6 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 6 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 6 I HN 0.000 8.210 8.210 -0.000 0.000 0.494