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 3bux_1_C DATA FIRST_RESID 998 DATA SEQUENCE NESVDXRA 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 998 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 998 N C 0.000 175.510 175.510 -0.000 0.000 1.280 998 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 998 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 999 E N 1.436 121.636 120.200 -0.000 0.000 2.401 999 E HA -0.147 4.203 4.350 -0.000 0.000 0.204 999 E C 1.055 177.655 176.600 -0.000 0.000 1.036 999 E CA 1.748 58.148 56.400 -0.000 0.000 0.856 999 E CB -0.085 29.615 29.700 -0.000 0.000 0.770 999 E HN 0.466 8.826 8.360 -0.000 0.000 0.527 1000 S N -0.974 114.726 115.700 -0.000 0.000 2.559 1000 S HA 0.195 4.665 4.470 -0.000 0.000 0.226 1000 S C 0.164 174.764 174.600 -0.000 0.000 1.000 1000 S CA -0.633 57.567 58.200 -0.000 0.000 0.948 1000 S CB 1.252 64.452 63.200 -0.000 0.000 0.870 1000 S HN 0.027 8.337 8.310 -0.000 0.000 0.497 1001 V N 1.676 121.590 119.914 -0.000 0.000 2.623 1001 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 1001 V C -0.910 175.184 176.094 -0.000 0.000 1.054 1001 V CA -0.777 61.523 62.300 -0.000 0.000 0.882 1001 V CB 1.758 33.581 31.823 -0.000 0.000 1.002 1001 V HN 0.363 8.553 8.190 -0.000 0.000 0.424 1005 A N 0.000 122.820 122.820 -0.000 0.000 2.254 1005 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1005 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1005 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1005 A HN 0.000 8.150 8.150 -0.000 0.000 0.486