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 1av2_1_C DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXW 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 4.151 4.120 0.051 0.000 0.244 1 V C 0.000 176.121 176.094 0.045 0.000 1.182 1 V CA 0.000 62.327 62.300 0.045 0.000 1.235 1 V CB 0.000 31.850 31.823 0.046 0.000 1.184 2 G N 6.616 115.449 108.800 0.055 0.000 2.439 2 G HA2 -0.047 3.940 3.960 0.045 0.000 0.186 2 G HA3 -0.047 3.939 3.960 0.042 0.000 0.186 2 G C -2.092 172.844 174.900 0.060 0.000 1.260 2 G CA 0.303 45.432 45.100 0.049 0.000 1.020 2 G HN 0.183 8.512 8.290 0.066 0.000 0.470 15 W N 0.000 121.174 121.300 -0.211 0.000 0.000 15 W HA 0.000 4.543 4.660 -0.195 0.000 0.000 15 W CA 0.000 57.241 57.345 -0.173 0.000 0.000 15 W CB 0.000 29.380 29.460 -0.133 0.000 0.000 15 W HN 0.000 8.237 8.180 0.095 0.000 0.000