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 1ayc_1_P DATA FIRST_RESID -2 DATA SEQUENCE GGXMDMS 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 -2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 D N 4.769 125.169 120.400 -0.000 0.000 2.325 2 D HA 0.267 4.907 4.640 -0.000 0.000 0.251 2 D C -0.606 175.694 176.300 -0.000 0.000 1.196 2 D CA -0.108 53.892 54.000 -0.000 0.000 0.866 2 D CB 0.845 41.645 40.800 -0.000 0.000 1.101 2 D HN 0.515 8.885 8.370 -0.000 0.000 0.476 3 M N 2.794 122.394 119.600 -0.000 0.000 2.557 3 M HA 0.195 4.675 4.480 -0.000 0.000 0.328 3 M C -0.202 176.098 176.300 -0.000 0.000 1.423 3 M CA -0.056 55.245 55.300 -0.000 0.000 1.418 3 M CB -0.263 32.337 32.600 -0.000 0.000 1.381 3 M HN 0.133 8.423 8.290 -0.000 0.000 0.467 4 S N 0.000 115.700 115.700 -0.000 0.000 2.498 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 4 S HN 0.000 8.310 8.310 -0.000 0.000 0.517