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 2uud_1_S DATA FIRST_RESID 1 DATA SEQUENCE STSSGXXXXX XXXXGGSA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 T N 1.207 115.761 114.554 -0.000 0.000 2.639 2 T HA 0.566 4.916 4.350 -0.000 0.000 0.156 2 T C 0.046 174.746 174.700 -0.000 0.000 0.817 2 T CA 0.722 62.822 62.100 -0.000 0.000 0.914 2 T CB -0.022 68.846 68.868 -0.000 0.000 2.461 2 T HN 1.390 9.630 8.240 -0.000 0.000 0.367 3 S N 1.125 116.825 115.700 -0.000 0.000 2.523 3 S HA 0.446 4.916 4.470 -0.000 0.000 0.275 3 S C 0.663 175.263 174.600 -0.000 0.000 1.281 3 S CA 0.617 58.817 58.200 -0.000 0.000 1.050 3 S CB 0.659 63.859 63.200 -0.000 0.000 0.937 3 S HN 1.157 9.467 8.310 -0.000 0.000 0.492 4 S N 1.827 117.527 115.700 -0.000 0.000 3.350 4 S HA -0.126 4.344 4.470 -0.000 0.000 0.341 4 S C 0.516 175.116 174.600 -0.000 0.000 1.176 4 S CA 1.062 59.262 58.200 -0.000 0.000 0.972 4 S CB -1.499 61.701 63.200 -0.000 0.000 0.953 4 S HN 1.674 9.984 8.310 -0.000 0.000 0.565 16 G N -0.182 108.618 108.800 -0.000 0.000 2.326 16 G HA2 0.201 4.161 3.960 -0.000 0.000 0.286 16 G HA3 0.201 4.161 3.960 -0.000 0.000 0.286 16 G C -0.098 174.802 174.900 -0.000 0.000 1.096 16 G CA 1.083 46.182 45.100 -0.000 0.000 1.003 16 G HN 1.683 9.973 8.290 -0.000 0.000 0.503 17 S N -0.992 114.708 115.700 -0.000 0.000 2.603 17 S HA 0.919 5.389 4.470 -0.000 0.000 0.274 17 S C 0.050 174.650 174.600 -0.000 0.000 1.168 17 S CA 0.780 58.980 58.200 -0.000 0.000 0.963 17 S CB 1.425 64.625 63.200 -0.000 0.000 1.078 17 S HN 2.004 10.314 8.310 -0.000 0.000 0.477 18 A N 0.000 122.820 122.820 -0.000 0.000 0.000 18 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 18 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 18 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 18 A HN 0.000 8.150 8.150 -0.000 0.000 0.000