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 2h3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPSQPTYPG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 P HA 0.197 4.629 4.420 0.021 0.000 0.266 2 P C -0.029 177.281 177.300 0.016 0.000 1.419 2 P CA -0.318 62.794 63.100 0.020 0.000 1.112 2 P CB 0.098 31.814 31.700 0.028 0.000 1.438 3 S N 4.259 119.966 115.700 0.012 0.000 2.414 3 S HA -0.358 4.115 4.470 0.005 0.000 0.225 3 S C 0.061 174.663 174.600 0.003 0.000 1.041 3 S CA 1.936 60.140 58.200 0.006 0.000 1.114 3 S CB 0.204 63.407 63.200 0.005 0.000 1.064 3 S HN 0.172 8.490 8.310 0.013 0.000 0.420 4 Q N 0.497 120.298 119.800 0.002 0.000 3.966 4 Q HA 0.364 4.697 4.340 -0.012 0.000 0.198 4 Q C -2.524 173.471 176.000 -0.008 0.000 0.872 4 Q CA -1.713 54.084 55.803 -0.010 0.000 0.767 4 Q CB 1.216 29.942 28.738 -0.020 0.000 1.516 4 Q HN -0.053 8.221 8.270 0.006 0.000 0.434 5 P HA 0.287 4.732 4.420 0.042 0.000 0.226 5 P C -0.509 176.808 177.300 0.028 0.000 1.783 5 P CA -0.505 62.626 63.100 0.052 0.000 0.980 5 P CB -1.360 30.397 31.700 0.094 0.000 1.967 6 T N 1.306 115.809 114.554 -0.084 0.000 2.855 6 T HA -0.125 3.911 4.350 -0.523 0.000 0.314 6 T C -0.910 173.676 174.700 -0.190 0.000 1.077 6 T CA -0.021 61.914 62.100 -0.276 0.000 1.095 6 T CB 0.597 69.350 68.868 -0.193 0.000 0.987 6 T HN -0.170 7.996 8.240 -0.055 0.042 0.546 7 Y N -1.712 118.588 120.300 -0.000 0.000 2.609 7 Y HA 0.279 4.829 4.550 -0.000 0.000 0.336 7 Y C -2.730 173.170 175.900 -0.000 0.000 1.129 7 Y CA -3.265 54.835 58.100 -0.000 0.000 1.040 7 Y CB -0.899 37.561 38.460 -0.000 0.000 1.310 7 Y HN -0.226 7.537 8.280 -0.861 0.000 0.460 8 P HA 0.143 4.608 4.420 0.075 0.000 0.277 8 P C -0.548 176.860 177.300 0.180 0.000 1.276 8 P CA -0.026 63.151 63.100 0.127 0.000 0.788 8 P CB 0.875 32.623 31.700 0.080 0.000 1.114 9 G N 0.000 108.865 108.800 0.109 0.000 5.446 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 4.023 3.960 0.105 0.000 0.244 9 G CA 0.000 45.159 45.100 0.098 0.000 0.502 9 G HN 0.000 8.334 8.290 0.073 0.000 0.925