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 2ff4_1_E DATA FIRST_RESID 1 DATA SEQUENCE SLEVXEAD 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 1.105 122.328 121.223 -0.000 0.000 2.779 2 L HA 0.317 4.657 4.340 -0.000 0.000 0.239 2 L C 0.321 177.191 176.870 -0.000 0.000 1.245 2 L CA 0.170 55.010 54.840 -0.000 0.000 1.064 2 L CB -0.428 41.631 42.059 -0.000 0.000 1.350 2 L HN 0.639 8.869 8.230 -0.000 0.000 0.455 3 E N 0.314 120.514 120.200 -0.000 0.000 2.249 3 E HA 0.418 4.768 4.350 -0.000 0.000 0.280 3 E C 0.445 177.045 176.600 -0.000 0.000 1.016 3 E CA -0.470 55.930 56.400 -0.000 0.000 0.830 3 E CB 2.036 31.736 29.700 -0.000 0.000 1.081 3 E HN 0.125 8.485 8.360 -0.000 0.000 0.395 7 A N 2.107 124.927 122.820 -0.000 0.000 2.305 7 A HA 0.715 5.035 4.320 -0.000 0.000 0.322 7 A C -0.366 177.218 177.584 -0.000 0.000 1.187 7 A CA -0.462 51.575 52.037 -0.000 0.000 0.825 7 A CB 0.645 19.645 19.000 -0.000 0.000 1.164 7 A HN 0.603 8.753 8.150 -0.000 0.000 0.498 8 D N 0.000 120.400 120.400 -0.000 0.000 6.856 8 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 8 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 8 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 8 D HN 0.000 8.370 8.370 -0.000 0.000 0.683