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 1w5u_1_D DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX YXWXW 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.114 176.094 0.034 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 G N 3.258 112.083 108.800 0.042 0.000 2.403 2 G HA2 0.730 4.690 3.960 0.001 0.000 0.223 2 G HA3 0.730 4.690 3.960 0.001 0.000 0.223 2 G C -0.504 174.428 174.900 0.053 0.000 1.287 2 G CA 0.493 45.621 45.100 0.046 0.000 0.982 2 G HN 1.612 nan 8.290 nan 0.000 0.471 15 W N 0.000 121.319 121.300 0.031 0.000 0.000 15 W HA 0.000 4.660 4.660 0.000 0.000 0.000 15 W CA 0.000 57.359 57.345 0.024 0.000 0.000 15 W CB 0.000 29.469 29.460 0.014 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000