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 2c9t_1_R DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 c N -0.237 118.348 118.600 -0.025 0.000 2.391 2 c HA -0.154 4.417 4.570 0.002 0.000 0.276 2 c C 2.752 176.821 174.090 -0.034 0.000 1.217 2 c CA 2.043 58.350 56.329 -0.036 0.000 1.766 2 c CB -1.247 41.224 42.510 -0.066 0.000 2.046 2 c HN 0.698 nan 8.230 nan 0.000 0.475 3 c N 0.984 119.563 118.600 -0.035 0.000 2.576 3 c HA 0.137 4.708 4.570 0.002 0.000 0.267 3 c C 2.509 176.594 174.090 -0.008 0.000 1.364 3 c CA 0.969 57.281 56.329 -0.029 0.000 1.723 3 c CB -1.479 41.010 42.510 -0.034 0.000 1.778 3 c HN 0.775 nan 8.230 nan 0.000 0.572 4 S N -0.798 114.900 115.700 -0.002 0.000 2.523 4 S HA 0.039 4.510 4.470 0.002 0.000 0.217 4 S C 0.137 174.746 174.600 0.016 0.000 0.996 4 S CA 0.018 58.222 58.200 0.007 0.000 0.921 4 S CB 0.011 63.213 63.200 0.004 0.000 0.829 4 S HN 0.616 nan 8.310 nan 0.000 0.495 5 D N 2.809 123.220 120.400 0.018 0.000 2.313 5 D HA 0.205 4.846 4.640 0.002 0.000 0.239 5 D C -1.740 174.594 176.300 0.057 0.000 1.142 5 D CA -2.115 51.904 54.000 0.032 0.000 0.847 5 D CB 1.675 42.492 40.800 0.028 0.000 1.082 5 D HN 0.003 nan 8.370 nan 0.000 0.480 6 P HA -0.123 nan 4.420 nan 0.000 0.221 6 P C 0.925 178.301 177.300 0.127 0.000 1.145 6 P CA 0.822 63.971 63.100 0.081 0.000 0.795 6 P CB 0.400 32.132 31.700 0.054 0.000 0.775 7 R N -1.477 119.095 120.500 0.120 0.000 2.193 7 R HA 0.029 4.370 4.340 0.002 0.000 0.213 7 R C 2.313 178.795 176.300 0.303 0.000 1.055 7 R CA 0.816 57.016 56.100 0.166 0.000 0.995 7 R CB -0.736 29.630 30.300 0.110 0.000 0.893 7 R HN 0.252 nan 8.270 nan 0.000 0.459 8 c N -0.727 117.994 118.600 0.200 0.000 2.820 8 c HA 0.370 4.941 4.570 0.002 0.000 0.323 8 c C 2.646 176.685 174.090 -0.086 0.000 1.279 8 c CA 0.205 56.576 56.329 0.069 0.000 1.790 8 c CB -0.214 42.296 42.510 -0.000 0.000 2.328 8 c HN 0.543 nan 8.230 nan 0.000 0.579 9 A N 2.068 124.921 122.820 0.055 0.000 1.948 9 A HA -0.223 4.098 4.320 0.002 0.000 0.220 9 A C 2.061 179.642 177.584 -0.005 0.000 1.177 9 A CA 1.854 53.899 52.037 0.014 0.000 0.636 9 A CB -1.129 17.912 19.000 0.070 0.000 0.815 9 A HN 0.916 nan 8.150 nan 0.000 0.449 10 W N 0.697 121.997 121.300 -0.000 0.000 2.336 10 W HA -0.213 4.447 4.660 -0.000 0.000 0.277 10 W C 1.451 177.970 176.519 -0.000 0.000 1.211 10 W CA 1.149 58.494 57.345 -0.000 0.000 1.187 10 W CB -0.896 28.564 29.460 -0.000 0.000 1.132 10 W HN 0.337 nan 8.180 nan 0.000 0.562 11 R N 0.532 120.459 120.500 -0.955 0.000 2.189 11 R HA -0.039 4.302 4.340 0.002 0.000 0.223 11 R C 1.249 177.349 176.300 -0.332 0.000 1.092 11 R CA 1.166 56.796 56.100 -0.784 0.000 0.989 11 R CB -0.629 29.226 30.300 -0.741 0.000 0.876 11 R HN 0.105 nan 8.270 nan 0.000 0.457 12 c N 0.000 118.474 118.600 -0.210 0.000 2.653 12 c HA 0.000 4.571 4.570 0.002 0.000 0.325 12 c CA 0.000 56.263 56.329 -0.111 0.000 1.963 12 c CB 0.000 42.463 42.510 -0.079 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568