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_T DATA FIRST_RESID 1 DATA SEQUENCE STSXXXXXXX XGGSGGSA 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 -0.699 113.855 114.554 -0.000 0.000 2.634 2 T HA 0.532 4.882 4.350 -0.000 0.000 0.243 2 T C 0.977 175.677 174.700 -0.000 0.000 1.121 2 T CA 1.352 63.452 62.100 -0.000 0.000 1.315 2 T CB -0.877 67.991 68.868 -0.000 0.000 0.944 2 T HN 1.892 10.133 8.240 -0.000 0.000 0.402 13 G N -0.375 108.425 108.800 -0.000 0.000 2.599 13 G HA2 0.399 4.359 3.960 -0.000 0.000 0.196 13 G HA3 0.399 4.359 3.960 -0.000 0.000 0.196 13 G C 0.785 175.685 174.900 -0.000 0.000 1.148 13 G CA 1.456 46.556 45.100 -0.000 0.000 0.809 13 G HN 1.038 9.328 8.290 -0.000 0.000 0.764 14 S N 0.482 116.182 115.700 -0.000 0.000 2.566 14 S HA 0.384 4.854 4.470 -0.000 0.000 0.280 14 S C 1.815 176.415 174.600 -0.000 0.000 1.343 14 S CA 0.456 58.656 58.200 -0.000 0.000 1.036 14 S CB 0.606 63.806 63.200 -0.000 0.000 0.866 14 S HN 0.480 8.790 8.310 -0.000 0.000 0.526 15 G N 3.597 112.397 108.800 -0.000 0.000 2.950 15 G HA2 0.147 4.107 3.960 -0.000 0.000 0.190 15 G HA3 0.147 4.107 3.960 -0.000 0.000 0.190 15 G C 0.606 175.506 174.900 -0.000 0.000 1.458 15 G CA 0.626 45.726 45.100 -0.000 0.000 0.800 15 G HN 1.011 9.301 8.290 -0.000 0.000 0.685 16 G N -1.221 107.579 108.800 -0.000 0.000 2.521 16 G HA2 0.478 4.438 3.960 -0.000 0.000 0.323 16 G HA3 0.478 4.438 3.960 -0.000 0.000 0.323 16 G C 0.200 175.100 174.900 -0.000 0.000 1.211 16 G CA 0.559 45.659 45.100 -0.000 0.000 0.979 16 G HN 1.130 9.420 8.290 -0.000 0.000 0.490 17 S N -0.315 115.385 115.700 -0.000 0.000 2.563 17 S HA 0.408 4.878 4.470 -0.000 0.000 0.294 17 S C 0.853 175.453 174.600 -0.000 0.000 1.279 17 S CA -0.015 58.185 58.200 -0.000 0.000 1.069 17 S CB 0.618 63.818 63.200 -0.000 0.000 0.828 17 S HN 1.314 9.624 8.310 -0.000 0.000 0.497 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