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 1u8k_1_C DATA FIRST_RESID 0 DATA SEQUENCE LELDKWASL 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.864 176.870 -0.009 0.000 1.165 0 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 0 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 1 E N 3.014 123.206 120.200 -0.012 0.000 2.292 1 E HA 0.290 4.640 4.350 0.000 0.000 0.265 1 E C -0.604 175.983 176.600 -0.021 0.000 1.093 1 E CA 0.350 56.739 56.400 -0.019 0.000 0.922 1 E CB 0.315 30.002 29.700 -0.021 0.000 1.001 1 E HN 0.226 nan 8.360 nan 0.000 0.444 2 L N 2.719 123.927 121.223 -0.025 0.000 2.416 2 L HA 0.077 4.417 4.340 0.000 0.000 0.272 2 L C 0.777 177.620 176.870 -0.045 0.000 1.161 2 L CA -0.342 54.483 54.840 -0.025 0.000 0.845 2 L CB 0.493 42.539 42.059 -0.021 0.000 1.119 2 L HN 0.561 nan 8.230 nan 0.000 0.464 3 D N 2.081 122.461 120.400 -0.034 0.000 2.378 3 D HA -0.070 4.570 4.640 0.000 0.000 0.238 3 D C 1.119 177.335 176.300 -0.140 0.000 1.180 3 D CA 0.071 54.036 54.000 -0.059 0.000 0.895 3 D CB 0.830 41.631 40.800 0.003 0.000 1.192 3 D HN 0.388 nan 8.370 nan 0.000 0.438 4 K N 1.657 121.884 120.400 -0.289 0.000 2.089 4 K HA -0.178 4.142 4.320 0.000 0.000 0.210 4 K C 1.009 177.231 176.600 -0.630 0.000 1.048 4 K CA 1.408 57.332 56.287 -0.605 0.000 0.926 4 K CB -0.146 31.737 32.500 -1.029 0.000 0.714 4 K HN 0.644 nan 8.250 nan 0.000 0.448 5 W N 0.866 122.166 121.300 -0.000 0.000 3.330 5 W HA 0.356 5.016 4.660 -0.000 0.000 0.348 5 W C 0.407 176.926 176.519 -0.000 0.000 1.205 5 W CA -0.707 56.638 57.345 -0.000 0.000 1.841 5 W CB 0.064 29.524 29.460 -0.000 0.000 1.084 5 W HN -0.003 nan 8.180 nan 0.000 0.665 6 A N 1.100 123.983 122.820 0.106 0.000 2.587 6 A HA 0.139 4.459 4.320 0.000 0.000 0.233 6 A C 1.083 178.720 177.584 0.088 0.000 1.049 6 A CA 0.303 52.384 52.037 0.074 0.000 0.754 6 A CB -0.088 18.926 19.000 0.023 0.000 0.977 6 A HN 0.166 nan 8.150 nan 0.000 0.509 7 S N 0.016 115.764 115.700 0.080 0.000 4.454 7 S HA -0.127 4.343 4.470 0.000 0.000 0.520 7 S C -0.004 174.664 174.600 0.114 0.000 1.035 7 S CA 0.852 59.102 58.200 0.084 0.000 0.951 7 S CB -0.735 62.497 63.200 0.053 0.000 1.536 7 S HN 0.661 nan 8.310 nan 0.000 0.392 8 L N 0.000 121.297 121.223 0.123 0.000 2.949 8 L HA 0.000 4.340 4.340 0.000 0.000 0.249 8 L CA 0.000 54.925 54.840 0.141 0.000 0.813 8 L CB 0.000 42.148 42.059 0.149 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502