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 2dko_1_I DATA FIRST_RESID 1 DATA SEQUENCE DEV 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 E N 0.073 120.273 120.200 -0.000 0.000 2.369 2 E HA 0.650 5.000 4.350 -0.000 0.000 0.270 2 E C -0.192 176.408 176.600 -0.000 0.000 0.909 2 E CA -1.118 55.282 56.400 -0.000 0.000 0.775 2 E CB 2.752 32.452 29.700 -0.000 0.000 1.270 2 E HN 0.238 8.598 8.360 -0.000 0.000 0.445 3 V N 0.000 119.914 119.914 -0.000 0.000 2.409 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 V HN 0.000 8.190 8.190 -0.000 0.000 0.556