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 1oy7_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEVV 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 E N 0.492 120.692 120.200 -0.000 0.000 2.343 2 E HA 0.674 5.024 4.350 -0.000 0.000 0.270 2 E C -0.819 175.781 176.600 -0.000 0.000 0.895 2 E CA -1.064 55.336 56.400 -0.000 0.000 0.767 2 E CB 1.918 31.618 29.700 -0.000 0.000 1.248 2 E HN 0.464 8.824 8.360 -0.000 0.000 0.440 3 V N 2.140 122.054 119.914 -0.000 0.000 2.763 3 V HA 0.039 4.159 4.120 -0.000 0.000 0.306 3 V C 0.410 176.504 176.094 -0.000 0.000 1.059 3 V CA -0.149 62.151 62.300 -0.000 0.000 1.138 3 V CB 1.180 33.003 31.823 -0.000 0.000 0.940 3 V HN 0.614 8.804 8.190 -0.000 0.000 0.489 4 V N 0.000 119.914 119.914 -0.000 0.000 2.409 4 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 4 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 4 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 V HN 0.000 8.190 8.190 -0.000 0.000 0.556