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 2ain_1_B DATA FIRST_RESID 99 DATA SEQUENCE LFSTEV 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 99 L HA 0.000 4.342 4.340 0.004 0.000 0.249 99 L C 0.000 176.834 176.870 -0.060 0.000 1.165 99 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 99 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 100 F N 0.736 120.686 119.950 -0.000 0.000 2.461 100 F HA 0.296 4.823 4.527 -0.000 0.000 0.332 100 F C 0.421 176.221 175.800 -0.000 0.000 1.073 100 F CA -0.897 57.103 58.000 -0.000 0.000 1.017 100 F CB 1.460 40.460 39.000 -0.000 0.000 1.301 100 F HN -0.278 8.165 8.300 0.239 0.000 0.492 101 S N 2.212 118.104 115.700 0.320 0.000 2.622 101 S HA 0.218 4.759 4.470 0.118 0.000 0.283 101 S C -0.736 173.948 174.600 0.139 0.000 1.197 101 S CA -0.414 57.884 58.200 0.163 0.000 1.146 101 S CB 0.430 63.691 63.200 0.101 0.000 1.007 101 S HN 0.162 8.797 8.310 0.542 0.000 0.478 102 T N 4.373 118.981 114.554 0.090 0.000 2.867 102 T HA 0.049 4.421 4.350 0.036 0.000 0.286 102 T C -0.805 173.914 174.700 0.032 0.000 1.022 102 T CA -0.677 61.449 62.100 0.043 0.000 0.933 102 T CB 0.747 69.626 68.868 0.019 0.000 1.280 102 T HN 0.266 8.558 8.240 0.088 0.000 0.566 103 E N 1.481 121.690 120.200 0.016 0.000 2.281 103 E HA 0.268 4.628 4.350 0.016 0.000 0.266 103 E C -1.595 175.008 176.600 0.006 0.000 0.893 103 E CA -0.327 56.081 56.400 0.013 0.000 0.798 103 E CB 1.291 30.998 29.700 0.012 0.000 1.245 103 E HN 0.135 8.499 8.360 0.007 0.000 0.410 104 V N 0.000 119.918 119.914 0.007 0.000 2.409 104 V HA 0.000 4.121 4.120 0.002 0.000 0.244 104 V CA 0.000 62.303 62.300 0.004 0.000 1.235 104 V CB 0.000 31.826 31.823 0.005 0.000 1.184 104 V HN 0.000 8.196 8.190 0.010 0.000 0.556