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 1ba8_1_C DATA FIRST_RESID 56 DATA SEQUENCE FEGIPGE 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 56 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 56 F C 0.000 175.800 175.800 -0.000 0.000 0.967 56 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 56 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 57 E N 2.426 122.739 120.200 0.187 0.000 2.392 57 E HA 0.482 4.838 4.350 0.010 0.000 0.264 57 E C 0.592 177.266 176.600 0.122 0.000 1.024 57 E CA -0.142 56.327 56.400 0.116 0.000 0.903 57 E CB 1.072 30.815 29.700 0.072 0.000 0.963 57 E HN 0.788 nan 8.360 nan 0.000 0.432 58 G N 3.443 112.288 108.800 0.075 0.000 2.432 58 G HA2 0.307 4.274 3.960 0.010 0.000 0.239 58 G HA3 0.307 4.274 3.960 0.010 0.000 0.239 58 G C -0.066 174.856 174.900 0.036 0.000 1.291 58 G CA -0.286 44.843 45.100 0.048 0.000 0.863 58 G HN 0.578 nan 8.290 nan 0.000 0.560 59 I N 0.336 120.917 120.570 0.017 0.000 2.488 59 I HA 0.561 4.737 4.170 0.010 0.000 0.299 59 I C -2.016 174.105 176.117 0.006 0.000 0.984 59 I CA -2.945 58.361 61.300 0.011 0.000 1.250 59 I CB 0.567 38.565 38.000 -0.003 0.000 1.389 59 I HN 0.241 nan 8.210 nan 0.000 0.488 60 P HA 0.146 nan 4.420 nan 0.000 0.264 60 P C 1.069 178.369 177.300 -0.000 0.000 1.183 60 P CA 0.014 63.117 63.100 0.004 0.000 0.763 60 P CB 0.569 32.272 31.700 0.005 0.000 0.807 61 G N 2.437 111.237 108.800 -0.000 0.000 2.499 61 G HA2 -0.184 3.782 3.960 0.010 0.000 0.221 61 G HA3 -0.184 3.782 3.960 0.010 0.000 0.221 61 G C 0.448 175.345 174.900 -0.004 0.000 1.109 61 G CA 0.300 45.398 45.100 -0.003 0.000 0.749 61 G HN 0.752 nan 8.290 nan 0.000 0.568 62 E N 0.000 120.198 120.200 -0.003 0.000 2.725 62 E HA 0.000 4.356 4.350 0.010 0.000 0.291 62 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 62 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440