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_D 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 4.141 4.120 0.036 0.000 0.244 1 V C 0.000 176.117 176.094 0.039 0.000 1.182 1 V CA 0.000 62.320 62.300 0.034 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 G N 6.094 114.923 108.800 0.049 0.000 2.403 2 G HA2 -0.062 3.930 3.960 0.053 0.000 0.223 2 G HA3 -0.062 3.924 3.960 0.044 0.000 0.223 2 G C -1.986 172.950 174.900 0.061 0.000 1.287 2 G CA 0.177 45.308 45.100 0.051 0.000 0.982 2 G HN 0.211 8.533 8.290 0.053 0.000 0.471 15 W N 0.000 121.319 121.300 0.031 0.000 0.000 15 W HA 0.000 4.680 4.660 0.034 0.000 0.000 15 W CA 0.000 57.359 57.345 0.024 0.000 0.000 15 W CB 0.000 29.464 29.460 0.007 0.000 0.000 15 W HN 0.000 8.392 8.180 0.353 0.000 0.000