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 1tck_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDccTXXKKc KDAQcKXQRc cA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 D N 1.942 122.342 120.400 -0.000 0.000 2.398 2 D HA 0.125 4.765 4.640 -0.000 0.000 0.247 2 D C 0.911 177.211 176.300 -0.000 0.000 1.227 2 D CA -0.902 53.099 54.000 -0.000 0.000 0.980 2 D CB 1.051 41.850 40.800 -0.000 0.000 1.106 2 D HN 0.034 8.404 8.370 -0.000 0.000 0.493 3 c N -2.724 115.876 118.600 -0.000 0.000 2.563 3 c HA 0.231 4.953 4.570 -0.000 -0.152 0.268 3 c C -0.148 173.942 174.090 -0.000 0.000 1.365 3 c CA 0.135 56.464 56.329 -0.000 0.000 1.754 3 c CB -0.457 42.053 42.510 -0.000 0.000 1.932 3 c HN 0.431 8.661 8.230 -0.000 0.000 0.536 4 c N -4.904 113.696 118.600 -0.000 0.000 3.836 4 c HA 0.224 4.794 4.570 -0.000 0.000 0.470 4 c C -0.796 173.294 174.090 -0.000 0.000 1.496 4 c CA -1.079 55.249 56.329 -0.000 0.000 2.135 4 c CB 0.816 43.326 42.510 -0.000 0.000 3.162 4 c HN -0.048 8.143 8.230 -0.000 0.039 0.666 9 K N 1.418 121.818 120.400 -0.000 0.000 2.723 9 K HA 0.153 4.473 4.320 -0.000 0.000 0.229 9 K C -1.288 175.312 176.600 -0.000 0.000 1.022 9 K CA 0.320 56.606 56.287 -0.000 0.000 1.045 9 K CB 0.732 33.232 32.500 -0.000 0.000 1.227 9 K HN 0.273 8.363 8.250 -0.000 0.160 0.516 10 c N 6.088 124.688 118.600 -0.000 0.000 2.439 10 c HA 0.284 4.854 4.570 -0.000 0.000 0.298 10 c C -0.579 173.511 174.090 -0.000 0.000 1.094 10 c CA -1.062 55.267 56.329 -0.000 0.000 1.609 10 c CB -2.249 40.261 42.510 -0.000 0.000 1.723 10 c HN 0.680 8.910 8.230 -0.000 0.000 0.423 11 K N 1.382 121.782 120.400 -0.000 0.000 2.782 11 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 11 K C -1.610 174.990 176.600 -0.000 0.000 1.592 11 K CA 0.543 56.830 56.287 -0.000 0.000 1.247 11 K CB 1.980 34.480 32.500 -0.000 0.000 1.691 11 K HN 0.191 8.441 8.250 -0.000 0.000 0.605 12 D N 0.589 120.989 120.400 -0.000 0.000 2.348 12 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 12 D C 1.143 177.443 176.300 -0.000 0.000 1.110 12 D CA 0.128 54.128 54.000 -0.000 0.000 0.967 12 D CB 1.982 42.782 40.800 -0.000 0.000 1.139 12 D HN -0.387 7.983 8.370 -0.000 0.000 0.466 13 A N 1.163 123.983 122.820 -0.000 0.000 1.940 13 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 13 A C 1.749 179.333 177.584 -0.000 0.000 1.176 13 A CA 2.901 54.938 52.037 -0.000 0.000 0.631 13 A CB -0.364 18.636 19.000 -0.000 0.000 0.814 13 A HN 0.430 8.580 8.150 -0.000 0.000 0.446 14 Q N -3.988 115.812 119.800 -0.000 0.000 2.547 14 Q HA -0.068 4.272 4.340 -0.000 0.000 0.217 14 Q C -0.469 175.531 176.000 -0.000 0.000 0.978 14 Q CA 1.023 56.827 55.803 -0.000 0.000 0.962 14 Q CB -0.631 28.107 28.738 -0.000 0.000 0.990 14 Q HN 0.419 8.676 8.270 -0.000 0.013 0.538 15 c N -4.846 113.754 118.600 -0.000 0.000 4.260 15 c HA 0.126 4.696 4.570 -0.000 0.000 0.363 15 c C -0.521 173.569 174.090 -0.000 0.000 1.765 15 c CA -0.331 55.998 56.329 -0.000 0.000 1.877 15 c CB 1.230 43.740 42.510 -0.000 0.000 3.089 15 c HN -0.265 7.732 8.230 -0.000 0.233 0.652 19 R N 1.272 121.772 120.500 -0.000 0.000 2.198 19 R HA -0.304 4.036 4.340 -0.000 0.000 0.258 19 R C -0.304 175.996 176.300 -0.000 0.000 1.173 19 R CA 2.272 58.372 56.100 -0.000 0.000 0.991 19 R CB -0.634 29.666 30.300 -0.000 0.000 0.879 19 R HN 0.448 8.718 8.270 -0.000 0.000 0.460 20 c N -4.716 113.884 118.600 -0.000 0.000 2.377 20 c HA 0.199 4.769 4.570 -0.000 0.000 0.341 20 c C -0.679 173.411 174.090 -0.000 0.000 1.304 20 c CA -0.970 55.359 56.329 -0.000 0.000 1.690 20 c CB -2.268 40.242 42.510 -0.000 0.000 1.808 20 c HN 0.101 8.299 8.230 -0.000 0.032 0.592 21 c N -2.289 116.311 118.600 -0.000 0.000 3.692 21 c HA 0.027 4.597 4.570 -0.000 0.000 0.448 21 c C -0.192 173.898 174.090 -0.000 0.000 1.278 21 c CA -0.096 56.233 56.329 -0.000 0.000 2.229 21 c CB 0.106 42.616 42.510 -0.000 0.000 2.815 21 c HN 0.509 8.551 8.230 -0.000 0.188 0.440 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.044 8.150 -0.000 0.106 0.486