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 3bef_1_F DATA FIRST_RESID 50 DATA SEQUENCE DKYEPFW 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 50 D HA 0.000 nan 4.640 nan 0.000 0.175 50 D C 0.000 176.329 176.300 0.048 0.000 2.045 50 D CA 0.000 54.005 54.000 0.008 0.000 0.868 50 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 51 K N -0.825 119.585 120.400 0.018 0.000 2.280 51 K HA 0.561 4.881 4.320 0.001 0.000 0.234 51 K C -0.648 175.967 176.600 0.025 0.000 1.028 51 K CA -0.627 55.720 56.287 0.100 0.000 0.882 51 K CB 1.571 34.118 32.500 0.078 0.000 1.194 51 K HN 0.218 nan 8.250 nan 0.000 0.458 52 Y N 0.539 120.876 120.300 0.062 0.000 2.502 52 Y HA 0.351 4.901 4.550 0.000 0.000 0.106 52 Y C -0.498 175.457 175.900 0.092 0.000 0.968 52 Y CA -0.366 57.782 58.100 0.081 0.000 1.766 52 Y CB 0.954 39.493 38.460 0.131 0.000 1.112 52 Y HN 0.469 nan 8.280 nan 0.000 0.272 53 E N -0.497 119.925 120.200 0.370 0.000 2.649 53 E HA 0.267 4.617 4.350 0.001 0.000 0.308 53 E C -2.881 173.911 176.600 0.320 0.000 1.017 53 E CA -1.589 54.962 56.400 0.253 0.000 0.848 53 E CB 1.853 31.670 29.700 0.195 0.000 1.240 53 E HN 0.060 nan 8.360 nan 0.000 0.421 54 P HA 0.109 nan 4.420 nan 0.000 0.267 54 P C -1.178 176.236 177.300 0.189 0.000 1.200 54 P CA 0.295 63.427 63.100 0.053 0.000 0.772 54 P CB 0.147 31.850 31.700 0.005 0.000 0.855 55 F N -0.529 119.481 119.950 0.100 0.000 2.596 55 F HA 0.688 5.216 4.527 0.000 0.000 0.311 55 F C -0.994 174.969 175.800 0.272 0.000 1.116 55 F CA -1.175 56.911 58.000 0.142 0.000 0.957 55 F CB 0.695 39.748 39.000 0.088 0.000 1.250 55 F HN 0.354 nan 8.300 nan 0.000 0.444 56 W N 0.000 121.379 121.300 0.131 0.000 2.388 56 W HA 0.000 4.660 4.660 0.001 0.000 0.303 56 W CA 0.000 57.383 57.345 0.063 0.000 1.226 56 W CB 0.000 29.520 29.460 0.101 0.000 1.126 56 W HN 0.000 nan 8.180 nan 0.000 0.535