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 1alx_1_A 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 4.120 4.120 -0.001 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 31.824 31.823 0.001 0.000 1.184 2 G N 4.722 113.521 108.800 -0.001 0.000 2.562 2 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.250 2 G HA3 -0.111 3.849 3.960 0.001 0.000 0.250 2 G C -1.760 173.137 174.900 -0.005 0.000 1.269 2 G CA -0.534 44.566 45.100 -0.001 0.000 0.919 2 G HN 0.139 8.428 8.290 -0.001 0.000 0.574 15 W N 0.000 121.282 121.300 -0.029 0.000 0.000 15 W HA 0.000 4.624 4.660 -0.059 0.000 0.000 15 W CA 0.000 57.318 57.345 -0.045 0.000 0.000 15 W CB 0.000 29.430 29.460 -0.050 0.000 0.000 15 W HN 0.000 8.323 8.180 0.238 0.000 0.000