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_B 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 4.147 4.120 0.045 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 0.000 1.182 1 V CA 0.000 62.326 62.300 0.044 0.000 1.235 1 V CB 0.000 31.851 31.823 0.047 0.000 1.184 2 G N 5.199 114.037 108.800 0.063 0.000 2.403 2 G HA2 -0.136 3.864 3.960 0.066 0.000 0.223 2 G HA3 -0.136 3.855 3.960 0.052 0.000 0.223 2 G C -1.505 173.438 174.900 0.072 0.000 1.287 2 G CA -0.040 45.098 45.100 0.063 0.000 0.982 2 G HN -0.171 8.161 8.290 0.070 0.000 0.471 15 W N 0.000 121.320 121.300 0.033 0.000 0.000 15 W HA 0.000 4.679 4.660 0.032 0.000 0.000 15 W CA 0.000 57.359 57.345 0.023 0.000 0.000 15 W CB 0.000 29.466 29.460 0.010 0.000 0.000 15 W HN 0.000 8.279 8.180 0.165 0.000 0.000