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 1u8h_1_C DATA FIRST_RESID 1 DATA SEQUENCE ALDKWAS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 L N 2.126 123.334 121.223 -0.025 0.000 2.417 2 L HA 0.366 4.706 4.340 0.000 0.000 0.268 2 L C 0.205 177.049 176.870 -0.043 0.000 1.158 2 L CA -0.274 54.552 54.840 -0.024 0.000 0.819 2 L CB 0.780 42.827 42.059 -0.020 0.000 1.112 2 L HN 0.691 nan 8.230 nan 0.000 0.458 3 D N 1.285 121.667 120.400 -0.030 0.000 2.378 3 D HA -0.070 4.570 4.640 0.000 0.000 0.238 3 D C 1.079 177.298 176.300 -0.135 0.000 1.180 3 D CA 0.159 54.128 54.000 -0.052 0.000 0.895 3 D CB 0.848 41.657 40.800 0.015 0.000 1.192 3 D HN 0.433 nan 8.370 nan 0.000 0.438 4 K N 1.440 121.668 120.400 -0.286 0.000 2.074 4 K HA -0.165 4.155 4.320 0.000 0.000 0.209 4 K C 1.085 177.304 176.600 -0.634 0.000 1.048 4 K CA 1.402 57.334 56.287 -0.592 0.000 0.926 4 K CB -0.122 31.796 32.500 -0.971 0.000 0.713 4 K HN 0.643 nan 8.250 nan 0.000 0.444 5 W N 0.814 122.114 121.300 -0.000 0.000 3.316 5 W HA 0.349 5.009 4.660 -0.000 0.000 0.327 5 W C 0.477 176.996 176.519 -0.000 0.000 1.232 5 W CA -0.741 56.605 57.345 -0.000 0.000 1.805 5 W CB 0.154 29.614 29.460 -0.000 0.000 1.090 5 W HN 0.033 nan 8.180 nan 0.000 0.654 6 A N 0.790 123.680 122.820 0.117 0.000 2.346 6 A HA 0.589 4.909 4.320 0.000 0.000 0.252 6 A C 0.905 178.526 177.584 0.062 0.000 1.089 6 A CA 0.478 52.562 52.037 0.080 0.000 0.797 6 A CB 0.118 19.139 19.000 0.036 0.000 1.047 6 A HN 0.215 nan 8.150 nan 0.000 0.494 7 S N 0.000 115.731 115.700 0.051 0.000 2.498 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S CA 0.000 58.223 58.200 0.039 0.000 1.107 7 S CB 0.000 63.215 63.200 0.024 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517