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 2dwx_1_Q DATA FIRST_RESID -1 DATA SEQUENCE GWNXFQSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.944 174.900 0.073 0.000 0.946 -1 G CA 0.000 45.187 45.100 0.145 0.000 0.502 0 W N 0.782 122.061 121.300 -0.035 0.000 3.205 0 W HA 0.795 5.455 4.660 -0.000 0.000 0.336 0 W C 0.048 176.524 176.519 -0.073 0.000 1.171 0 W CA -0.592 56.713 57.345 -0.068 0.000 1.035 0 W CB 2.048 31.459 29.460 -0.082 0.000 1.500 0 W HN 0.444 nan 8.180 nan 0.000 0.602 4 Q N 2.219 122.110 119.800 0.152 0.000 2.259 4 Q HA 0.710 5.050 4.340 -0.000 0.000 0.246 4 Q C 0.003 176.067 176.000 0.108 0.000 0.920 4 Q CA -0.337 55.527 55.803 0.100 0.000 0.895 4 Q CB 2.093 30.860 28.738 0.048 0.000 1.220 4 Q HN 0.720 nan 8.270 nan 0.000 0.439 5 S N -0.254 115.493 115.700 0.077 0.000 2.732 5 S HA 0.620 5.090 4.470 -0.000 0.000 0.293 5 S C -0.028 174.597 174.600 0.042 0.000 1.159 5 S CA -0.766 57.471 58.200 0.062 0.000 0.847 5 S CB 1.066 64.301 63.200 0.058 0.000 1.169 5 S HN 0.425 nan 8.310 nan 0.000 0.501 6 S N 0.000 115.720 115.700 0.034 0.000 2.498 6 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 6 S CA 0.000 58.215 58.200 0.025 0.000 1.107 6 S CB 0.000 63.213 63.200 0.021 0.000 0.593 6 S HN 0.000 nan 8.310 nan 0.000 0.517