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 2otu_1_S DATA FIRST_RESID 1 DATA SEQUENCE QQQQQQQQQQ G 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 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 Q N 1.151 120.951 119.800 -0.000 0.000 2.235 2 Q HA 0.266 4.606 4.340 -0.000 0.000 0.250 2 Q C -1.249 174.751 176.000 -0.000 0.000 0.909 2 Q CA -0.174 55.629 55.803 -0.000 0.000 0.910 2 Q CB 1.465 30.203 28.738 -0.000 0.000 1.223 2 Q HN 0.455 8.725 8.270 -0.000 0.000 0.432 3 Q N 3.240 123.040 119.800 -0.000 0.000 2.303 3 Q HA 0.107 4.447 4.340 -0.000 0.000 0.257 3 Q C -0.961 175.039 176.000 -0.000 0.000 0.941 3 Q CA -0.321 55.482 55.803 -0.000 0.000 0.931 3 Q CB 1.233 29.971 28.738 -0.000 0.000 1.215 3 Q HN 0.652 8.922 8.270 -0.000 0.000 0.437 4 Q N 2.942 122.742 119.800 -0.000 0.000 2.330 4 Q HA -0.020 4.320 4.340 -0.000 0.000 0.279 4 Q C -0.866 175.134 176.000 -0.000 0.000 1.024 4 Q CA 0.176 55.979 55.803 -0.000 0.000 0.900 4 Q CB 0.720 29.458 28.738 -0.000 0.000 1.221 4 Q HN 0.522 8.792 8.270 -0.000 0.000 0.396 5 Q N 3.137 122.937 119.800 -0.000 0.000 2.278 5 Q HA 0.289 4.629 4.340 -0.000 0.000 0.257 5 Q C -0.856 175.144 176.000 -0.000 0.000 0.928 5 Q CA -0.021 55.782 55.803 -0.000 0.000 0.932 5 Q CB 1.791 30.529 28.738 -0.000 0.000 1.221 5 Q HN 0.659 8.929 8.270 -0.000 0.000 0.434 6 Q N 1.213 121.013 119.800 -0.000 0.000 2.416 6 Q HA 0.592 4.932 4.340 -0.000 0.000 0.279 6 Q C -1.075 174.925 176.000 -0.000 0.000 1.101 6 Q CA -0.818 54.985 55.803 -0.000 0.000 0.830 6 Q CB 2.392 31.130 28.738 -0.000 0.000 1.402 6 Q HN 0.389 8.659 8.270 -0.000 0.000 0.445 7 Q N 1.091 120.891 119.800 -0.000 0.000 2.268 7 Q HA 0.176 4.516 4.340 -0.000 0.000 0.266 7 Q C -1.804 174.196 176.000 -0.000 0.000 1.006 7 Q CA -0.497 55.306 55.803 -0.000 0.000 0.824 7 Q CB 2.017 30.755 28.738 -0.000 0.000 1.306 7 Q HN 0.400 8.670 8.270 -0.000 0.000 0.424 8 Q N 2.102 121.902 119.800 -0.000 0.000 2.274 8 Q HA 0.003 4.343 4.340 -0.000 0.000 0.280 8 Q C 0.260 176.260 176.000 -0.000 0.000 1.047 8 Q CA 0.767 56.570 55.803 -0.000 0.000 0.907 8 Q CB 0.880 29.618 28.738 -0.000 0.000 1.171 8 Q HN 0.623 8.893 8.270 -0.000 0.000 0.381 9 Q N 2.389 122.190 119.800 -0.000 0.000 2.123 9 Q HA -0.099 4.241 4.340 -0.000 0.000 0.199 9 Q C -0.100 175.900 176.000 -0.000 0.000 0.966 9 Q CA 1.042 56.845 55.803 -0.000 0.000 0.845 9 Q CB 0.079 28.817 28.738 -0.000 0.000 0.907 9 Q HN 0.741 9.011 8.270 -0.000 0.000 0.439 10 Q N -0.402 119.398 119.800 -0.000 0.000 2.241 10 Q HA 0.443 4.783 4.340 -0.000 0.000 0.254 10 Q C -0.288 175.712 176.000 -0.000 0.000 0.917 10 Q CA 0.286 56.089 55.803 -0.000 0.000 0.919 10 Q CB 1.106 29.844 28.738 -0.000 0.000 1.237 10 Q HN 0.297 8.567 8.270 -0.000 0.000 0.434 11 G N 0.000 108.800 108.800 -0.000 0.000 0.000 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 11 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 11 G HN 0.000 8.290 8.290 -0.000 0.000 0.000