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 1awt_1_H DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N 1.685 124.287 122.820 -0.364 0.000 2.386 102 A HA 0.586 4.906 4.320 -0.000 0.000 0.248 102 A C 0.644 178.171 177.584 -0.095 0.000 1.082 102 A CA 0.584 52.504 52.037 -0.195 0.000 0.789 102 A CB 0.119 18.996 19.000 -0.205 0.000 1.025 102 A HN 1.430 nan 8.150 nan 0.000 0.490 103 G N 1.988 110.769 108.800 -0.033 0.000 3.305 103 G HA2 0.277 4.237 3.960 -0.000 0.000 0.649 103 G HA3 0.277 4.237 3.960 -0.000 0.000 0.649 103 G C -2.084 172.828 174.900 0.020 0.000 1.255 103 G CA -0.352 44.752 45.100 0.007 0.000 1.137 103 G HN 0.942 nan 8.290 nan 0.000 0.535 104 P HA 0.699 nan 4.420 nan 0.000 0.274 104 P C -0.187 177.123 177.300 0.017 0.000 1.237 104 P CA -0.455 62.652 63.100 0.012 0.000 0.793 104 P CB 0.957 32.660 31.700 0.006 0.000 0.977 105 I N -1.238 119.341 120.570 0.015 0.000 2.525 105 I HA 0.721 4.891 4.170 -0.000 0.000 0.301 105 I C 0.248 176.371 176.117 0.010 0.000 0.992 105 I CA -1.738 59.570 61.300 0.014 0.000 1.162 105 I CB 0.628 38.637 38.000 0.015 0.000 1.332 105 I HN 0.443 nan 8.210 nan 0.000 0.458 106 A N 0.000 122.825 122.820 0.009 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.041 52.037 0.007 0.000 0.836 106 A CB 0.000 19.004 19.000 0.006 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486