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 1ujj_1_C DATA FIRST_RESID 6 DATA SEQUENCE DDISLLK 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 6 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 6 D C 0.000 176.300 176.300 -0.000 0.000 2.045 6 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 7 D N 0.584 120.984 120.400 -0.000 0.000 2.706 7 D HA 0.364 5.004 4.640 -0.000 0.000 0.225 7 D C -0.980 175.320 176.300 -0.000 0.000 1.241 7 D CA -0.578 53.422 54.000 -0.000 0.000 0.784 7 D CB 2.159 42.959 40.800 -0.000 0.000 1.521 7 D HN 0.536 8.906 8.370 -0.000 0.000 0.461 8 I N 1.226 121.796 120.570 -0.000 0.000 3.269 8 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 8 I C 0.164 176.281 176.117 -0.000 0.000 1.152 8 I CA -0.046 61.255 61.300 -0.000 0.000 1.263 8 I CB 0.766 38.766 38.000 -0.000 0.000 1.439 8 I HN 0.357 8.567 8.210 -0.000 0.000 0.637 9 S N 3.778 119.478 115.700 -0.000 0.000 2.652 9 S HA 0.283 4.753 4.470 -0.000 0.000 0.270 9 S C -0.493 174.107 174.600 -0.000 0.000 1.243 9 S CA -0.661 57.539 58.200 -0.000 0.000 0.999 9 S CB 1.252 64.452 63.200 -0.000 0.000 0.973 9 S HN 0.462 8.772 8.310 -0.000 0.000 0.544 10 L N 2.893 124.116 121.223 -0.000 0.000 2.513 10 L HA 0.273 4.613 4.340 -0.000 0.000 0.272 10 L C -0.201 176.669 176.870 -0.000 0.000 1.187 10 L CA -0.145 54.695 54.840 -0.000 0.000 0.895 10 L CB -0.192 41.867 42.059 -0.000 0.000 1.147 10 L HN 0.558 8.788 8.230 -0.000 0.000 0.483 11 L N 5.648 126.871 121.223 -0.000 0.000 2.492 11 L HA 0.209 4.549 4.340 -0.000 0.000 0.280 11 L C 0.211 177.081 176.870 -0.000 0.000 1.240 11 L CA 0.720 55.559 54.840 -0.000 0.000 0.831 11 L CB -0.021 42.038 42.059 -0.000 0.000 1.100 11 L HN 0.663 8.893 8.230 -0.000 0.000 0.505 12 K N 0.000 120.400 120.400 -0.000 0.000 2.780 12 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 12 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 12 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 12 K HN 0.000 8.250 8.250 -0.000 0.000 0.543