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 3ifp_1_P DATA FIRST_RESID 2 DATA SEQUENCE AEFRHD 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.612 177.584 0.046 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N -0.377 119.854 120.200 0.053 0.000 2.349 3 E HA 0.465 4.815 4.350 -0.000 0.000 0.262 3 E C -0.832 175.827 176.600 0.099 0.000 1.088 3 E CA -0.380 56.079 56.400 0.098 0.000 0.899 3 E CB 0.904 30.668 29.700 0.107 0.000 1.044 3 E HN 0.477 8.837 8.360 -0.000 0.000 0.420 4 F N 1.921 121.868 119.950 -0.006 0.000 2.484 4 F HA 0.073 4.600 4.527 -0.000 0.000 0.360 4 F C 0.663 176.367 175.800 -0.160 0.000 1.101 4 F CA -0.135 57.806 58.000 -0.097 0.000 1.251 4 F CB 0.548 39.466 39.000 -0.137 0.000 1.132 4 F HN 0.268 8.568 8.300 -0.000 0.000 0.570 5 R N 5.175 125.222 120.500 -0.755 0.000 2.401 5 R HA 0.067 4.407 4.340 -0.000 0.000 0.299 5 R C -0.094 175.952 176.300 -0.423 0.000 1.064 5 R CA -0.011 55.814 56.100 -0.457 0.000 1.000 5 R CB 0.162 30.211 30.300 -0.418 0.000 0.973 5 R HN 0.826 9.096 8.270 -0.000 0.000 0.438 6 H N 2.165 121.240 119.070 0.009 0.000 2.986 6 H HA 0.181 4.737 4.556 0.000 0.000 0.267 6 H C -0.713 174.638 175.328 0.038 0.000 1.072 6 H CA 0.063 56.164 56.048 0.088 0.000 1.202 6 H CB 0.887 30.726 29.762 0.127 0.000 1.535 6 H HN 0.701 8.981 8.280 -0.000 0.000 0.522 7 D N 0.000 120.455 120.400 0.091 0.000 6.856 7 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 7 D CA 0.000 54.030 54.000 0.050 0.000 0.868 7 D CB 0.000 40.835 40.800 0.058 0.000 0.688 7 D HN 0.000 8.370 8.370 -0.000 0.000 0.683