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_A 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 1.450 121.650 120.200 -0.000 0.000 2.444 999 E HA -0.132 4.218 4.350 -0.000 0.000 0.205 999 E C 0.977 177.577 176.600 -0.000 0.000 1.054 999 E CA 1.646 58.046 56.400 -0.000 0.000 0.873 999 E CB -0.094 29.606 29.700 -0.000 0.000 0.793 999 E HN 0.460 8.820 8.360 -0.000 0.000 0.549 1000 S N -1.099 114.601 115.700 -0.000 0.000 2.603 1000 S HA 0.199 4.669 4.470 -0.000 0.000 0.232 1000 S C 0.099 174.699 174.600 -0.000 0.000 1.016 1000 S CA -0.646 57.554 58.200 -0.000 0.000 0.976 1000 S CB 1.290 64.490 63.200 -0.000 0.000 0.921 1000 S HN 0.024 8.334 8.310 -0.000 0.000 0.516 1001 V N 1.687 121.601 119.914 -0.000 0.000 2.668 1001 V HA 0.442 4.562 4.120 -0.000 0.000 0.304 1001 V C -0.921 175.173 176.094 -0.000 0.000 1.071 1001 V CA -0.739 61.561 62.300 -0.000 0.000 0.894 1001 V CB 1.754 33.577 31.823 -0.000 0.000 1.008 1001 V HN 0.370 8.560 8.190 -0.000 0.000 0.425 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