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 1u8j_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKWAG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.590 176.600 -0.016 0.000 1.382 1 E CA 0.000 56.391 56.400 -0.016 0.000 0.976 1 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 2 L N 1.381 122.591 121.223 -0.021 0.000 2.417 2 L HA 0.270 4.610 4.340 0.000 0.000 0.268 2 L C 0.652 177.503 176.870 -0.032 0.000 1.158 2 L CA -0.372 54.456 54.840 -0.020 0.000 0.819 2 L CB 0.443 42.491 42.059 -0.019 0.000 1.112 2 L HN 0.596 nan 8.230 nan 0.000 0.458 3 D N 1.474 121.864 120.400 -0.016 0.000 2.378 3 D HA -0.069 4.571 4.640 0.000 0.000 0.238 3 D C 1.034 177.291 176.300 -0.072 0.000 1.180 3 D CA 0.189 54.178 54.000 -0.018 0.000 0.895 3 D CB 0.850 41.670 40.800 0.034 0.000 1.192 3 D HN 0.433 nan 8.370 nan 0.000 0.438 4 K N 1.528 121.832 120.400 -0.160 0.000 2.002 4 K HA -0.135 4.185 4.320 0.000 0.000 0.209 4 K C 1.264 177.605 176.600 -0.432 0.000 1.048 4 K CA 1.211 57.247 56.287 -0.418 0.000 0.930 4 K CB -0.167 31.883 32.500 -0.750 0.000 0.714 4 K HN 0.644 nan 8.250 nan 0.000 0.438 5 W N 0.866 122.166 121.300 -0.000 0.000 3.405 5 W HA 0.248 4.908 4.660 -0.000 0.000 0.300 5 W C 1.015 177.534 176.519 -0.000 0.000 1.286 5 W CA -0.499 56.846 57.345 -0.000 0.000 1.762 5 W CB 0.003 29.463 29.460 -0.000 0.000 1.087 5 W HN 0.183 nan 8.180 nan 0.000 0.703 6 A N 0.743 123.643 122.820 0.134 0.000 3.474 6 A HA 0.875 5.195 4.320 0.000 0.000 0.159 6 A C 1.076 178.693 177.584 0.056 0.000 1.939 6 A CA 0.681 52.770 52.037 0.087 0.000 1.265 6 A CB -0.900 18.129 19.000 0.049 0.000 1.818 6 A HN 0.480 nan 8.150 nan 0.000 0.767 7 G N 0.000 108.817 108.800 0.028 0.000 5.446 7 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G CA 0.000 45.109 45.100 0.016 0.000 0.502 7 G HN 0.000 nan 8.290 nan 0.000 0.925