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 1jev_1_B DATA FIRST_RESID 1 DATA SEQUENCE KWK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.419 176.600 -0.301 0.000 0.988 1 K CA 0.000 56.110 56.287 -0.295 0.000 0.838 1 K CB 0.000 32.430 32.500 -0.117 0.000 1.064 2 W N 2.421 123.721 121.300 -0.000 0.000 2.238 2 W HA 0.396 5.056 4.660 -0.000 0.000 0.321 2 W C 0.613 177.132 176.519 -0.000 0.000 1.293 2 W CA -0.102 57.243 57.345 -0.000 0.000 1.204 2 W CB 1.121 30.581 29.460 -0.000 0.000 1.167 2 W HN 0.494 nan 8.180 nan 0.000 0.553 3 K N 0.000 120.574 120.400 0.289 0.000 2.780 3 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 3 K CA 0.000 56.382 56.287 0.158 0.000 0.838 3 K CB 0.000 32.558 32.500 0.097 0.000 1.064 3 K HN 0.000 nan 8.250 nan 0.000 0.543