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 1u8o_1_C DATA FIRST_RESID 1 DATA SEQUENCE ELDKHAS 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 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.403 56.400 0.005 0.000 0.976 1 E CB 0.000 29.701 29.700 0.002 0.000 0.812 2 L N 1.132 122.359 121.223 0.008 0.000 2.464 2 L HA 0.221 4.561 4.340 0.000 0.000 0.264 2 L C 0.873 177.753 176.870 0.017 0.000 1.199 2 L CA 0.052 54.900 54.840 0.013 0.000 0.818 2 L CB 0.290 42.356 42.059 0.011 0.000 1.102 2 L HN 0.668 nan 8.230 nan 0.000 0.473 3 D N 0.436 120.855 120.400 0.031 0.000 2.356 3 D HA -0.038 4.602 4.640 0.000 0.000 0.258 3 D C 0.912 177.234 176.300 0.037 0.000 1.279 3 D CA -0.014 54.016 54.000 0.050 0.000 1.016 3 D CB 0.650 41.500 40.800 0.085 0.000 1.107 3 D HN 0.394 nan 8.370 nan 0.000 0.544 4 K N -1.433 118.999 120.400 0.053 0.000 2.365 4 K HA -0.042 4.278 4.320 0.000 0.000 0.197 4 K C 0.152 176.586 176.600 -0.276 0.000 1.042 4 K CA 0.637 56.854 56.287 -0.117 0.000 0.987 4 K CB 0.046 32.429 32.500 -0.195 0.000 0.779 4 K HN 0.445 nan 8.250 nan 0.000 0.484 5 H N -1.587 117.483 119.070 -0.000 0.000 2.665 5 H HA 0.330 4.886 4.556 -0.000 0.000 0.248 5 H C 0.618 175.946 175.328 -0.000 0.000 1.175 5 H CA -0.007 56.041 56.048 -0.000 0.000 0.952 5 H CB 0.676 30.438 29.762 -0.000 0.000 1.883 5 H HN 0.148 nan 8.280 nan 0.000 0.623 6 A N 1.204 124.088 122.820 0.107 0.000 1.908 6 A HA -0.162 4.158 4.320 0.000 0.000 0.211 6 A C 1.623 179.234 177.584 0.045 0.000 1.225 6 A CA 1.579 53.654 52.037 0.063 0.000 0.689 6 A CB -1.002 18.021 19.000 0.038 0.000 0.843 6 A HN 0.505 nan 8.150 nan 0.000 0.472 7 S N 0.000 115.718 115.700 0.030 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.213 58.200 0.022 0.000 1.107 7 S CB 0.000 63.208 63.200 0.013 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517