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_J 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 1.875 124.828 122.820 0.223 0.000 2.269 102 A HA 0.867 5.187 4.320 -0.000 0.000 0.327 102 A C 0.298 177.856 177.584 -0.044 0.000 1.112 102 A CA 0.011 52.086 52.037 0.063 0.000 0.865 102 A CB 1.010 20.053 19.000 0.072 0.000 1.227 102 A HN 1.404 nan 8.150 nan 0.000 0.498 103 G N 0.185 108.966 108.800 -0.030 0.000 2.617 103 G HA2 0.284 4.244 3.960 -0.000 0.000 0.686 103 G HA3 0.284 4.244 3.960 -0.000 0.000 0.686 103 G C -2.407 172.466 174.900 -0.046 0.000 1.214 103 G CA -0.359 44.712 45.100 -0.049 0.000 0.796 103 G HN 1.024 nan 8.290 nan 0.000 0.654 104 P HA 0.754 nan 4.420 nan 0.000 0.276 104 P C -0.409 176.870 177.300 -0.036 0.000 1.244 104 P CA -0.464 62.619 63.100 -0.028 0.000 0.801 104 P CB 1.132 32.820 31.700 -0.020 0.000 1.006 105 I N -1.773 118.780 120.570 -0.029 0.000 2.785 105 I HA 0.830 5.000 4.170 -0.000 0.000 0.302 105 I C -0.435 175.670 176.117 -0.020 0.000 1.069 105 I CA -1.187 60.096 61.300 -0.029 0.000 1.045 105 I CB 1.713 39.695 38.000 -0.030 0.000 1.236 105 I HN 0.481 nan 8.210 nan 0.000 0.429 106 A N 0.000 122.809 122.820 -0.019 0.000 2.254 106 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 106 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 106 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486