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 1ola_1_B DATA FIRST_RESID 1 DATA SEQUENCE VKPG 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 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 K N 2.127 122.527 120.400 -0.000 0.000 2.258 2 K HA 0.651 4.971 4.320 -0.000 0.000 0.284 2 K C -2.547 174.053 176.600 -0.000 0.000 1.051 2 K CA -1.082 55.206 56.287 -0.000 0.000 0.923 2 K CB 1.005 33.505 32.500 -0.000 0.000 1.046 2 K HN 0.736 8.986 8.250 -0.000 0.000 0.474 3 P HA 0.230 4.650 4.420 -0.000 0.000 0.288 3 P C 0.212 177.512 177.300 -0.000 0.000 1.267 3 P CA -0.505 62.595 63.100 -0.000 0.000 0.815 3 P CB 1.042 32.742 31.700 -0.000 0.000 0.989 4 G N 0.000 108.800 108.800 -0.000 0.000 5.446 4 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 G HN 0.000 8.290 8.290 -0.000 0.000 0.925