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 1ct6_11_A DATA FIRST_RESID 1 DATA SEQUENCE CGGIRGERG 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 1.973 110.773 108.800 -0.000 0.000 2.793 2 G HA2 0.371 4.556 3.960 -0.000 0.000 0.248 2 G HA3 0.371 4.331 3.960 -0.000 0.000 0.248 2 G C -1.248 173.652 174.900 -0.000 0.000 1.198 2 G CA 0.059 45.159 45.100 -0.000 0.000 0.865 2 G HN 0.047 8.337 8.290 -0.000 0.000 0.534 3 G N -0.003 108.797 108.800 -0.000 0.000 3.487 3 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.295 3 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.295 3 G C -0.043 174.857 174.900 -0.000 0.000 1.454 3 G CA 0.997 46.097 45.100 -0.000 0.000 1.039 3 G HN 0.068 8.358 8.290 -0.000 0.000 0.624 4 I N 3.630 124.200 120.570 -0.000 0.000 4.009 4 I HA 0.134 4.304 4.170 -0.000 0.000 0.331 4 I C -1.253 174.864 176.117 -0.000 0.000 1.462 4 I CA -0.592 60.708 61.300 -0.000 0.000 1.117 4 I CB 0.813 38.813 38.000 -0.000 0.000 1.091 4 I HN 0.019 8.229 8.210 -0.000 0.000 0.410 5 R N 1.351 121.851 120.500 -0.000 0.000 2.985 5 R HA 0.179 4.519 4.340 -0.000 0.000 0.259 5 R C -1.467 174.833 176.300 -0.000 0.000 1.815 5 R CA -0.087 56.013 56.100 -0.000 0.000 1.278 5 R CB 1.029 31.329 30.300 -0.000 0.000 1.403 5 R HN -0.650 7.432 8.270 -0.000 0.188 0.534 6 G N 1.381 110.181 108.800 -0.000 0.000 3.160 6 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.573 6 G HA3 -0.222 3.925 3.960 -0.000 -0.187 0.573 6 G C -1.959 172.941 174.900 -0.000 0.000 1.286 6 G CA -0.581 44.519 45.100 -0.000 0.000 1.151 6 G HN -0.056 8.234 8.290 -0.000 0.000 0.555 7 E N 2.575 122.775 120.200 -0.000 0.000 2.343 7 E HA 0.320 4.670 4.350 -0.000 0.000 0.286 7 E C -1.530 175.070 176.600 -0.000 0.000 0.915 7 E CA 0.043 56.443 56.400 -0.000 0.000 0.784 7 E CB 1.868 31.568 29.700 -0.000 0.000 1.251 7 E HN 0.055 8.415 8.360 -0.000 0.000 0.407 8 R N 5.376 125.876 120.500 -0.000 0.000 2.912 8 R HA 0.339 4.679 4.340 -0.000 0.000 0.278 8 R C -0.440 175.860 176.300 -0.000 0.000 1.533 8 R CA 0.407 56.507 56.100 -0.000 0.000 1.061 8 R CB -0.254 30.046 30.300 -0.000 0.000 1.313 8 R HN 0.394 8.664 8.270 -0.000 0.000 0.443 9 G N 0.000 108.800 108.800 -0.000 0.000 5.446 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 9 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 9 G HN 0.000 8.290 8.290 -0.000 0.000 0.925