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 1xb1_1_J DATA FIRST_RESID 901 DATA SEQUENCE AVPIA 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 901 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 901 A C 0.000 177.584 177.584 -0.000 0.000 1.274 901 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 901 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 902 V N -1.250 118.664 119.914 -0.000 0.000 2.962 902 V HA 0.917 5.037 4.120 -0.000 0.000 0.313 902 V C -2.622 173.472 176.094 -0.000 0.000 1.099 902 V CA -2.008 60.292 62.300 -0.000 0.000 0.971 902 V CB 0.622 32.445 31.823 -0.000 0.000 1.028 902 V HN 0.824 9.014 8.190 -0.000 0.000 0.430 903 P HA 0.513 4.933 4.420 -0.000 0.000 0.269 903 P C -0.589 176.711 177.300 -0.000 0.000 1.217 903 P CA -0.106 62.993 63.100 -0.000 0.000 0.783 903 P CB 0.256 31.956 31.700 -0.000 0.000 0.898 904 I N -2.521 118.049 120.570 -0.000 0.000 2.569 904 I HA 0.734 4.904 4.170 -0.000 0.000 0.290 904 I C -0.017 176.100 176.117 -0.000 0.000 1.088 904 I CA -1.503 59.797 61.300 -0.000 0.000 1.047 904 I CB 2.029 40.029 38.000 -0.000 0.000 1.237 904 I HN 0.402 8.612 8.210 -0.000 0.000 0.421 905 A N 0.000 122.820 122.820 -0.000 0.000 0.000 905 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 905 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 905 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 905 A HN 0.000 8.150 8.150 -0.000 0.000 0.000