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 3o0e_1_N DATA FIRST_RESID 2 DATA SEQUENCE SGGDGRGHNT G 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 2.452 111.252 108.800 -0.000 0.000 2.815 3 G HA2 0.198 4.158 3.960 -0.000 0.000 0.326 3 G HA3 0.198 4.158 3.960 -0.000 0.000 0.326 3 G C 0.701 175.600 174.900 -0.000 0.000 1.191 3 G CA 0.610 45.710 45.100 -0.000 0.000 0.965 3 G HN 2.279 10.569 8.290 -0.000 0.000 0.564 4 G N -2.877 105.923 108.800 -0.000 0.000 2.347 4 G HA2 0.608 4.568 3.960 -0.000 0.000 0.321 4 G HA3 0.608 4.568 3.960 -0.000 0.000 0.321 4 G C -0.368 174.532 174.900 -0.000 0.000 1.412 4 G CA 1.142 46.242 45.100 -0.000 0.000 0.990 4 G HN 2.902 11.192 8.290 -0.000 0.000 0.637 5 D N -2.253 118.147 120.400 -0.000 0.000 2.309 5 D HA 0.417 5.057 4.640 -0.000 0.000 0.250 5 D C 1.943 178.243 176.300 -0.000 0.000 0.813 5 D CA 1.718 55.718 54.000 -0.000 0.000 1.614 5 D CB -1.589 39.211 40.800 -0.000 0.000 1.373 5 D HN 2.698 11.068 8.370 -0.000 0.000 0.708 6 G N -1.527 107.273 108.800 -0.000 0.000 2.561 6 G HA2 0.717 4.677 3.960 -0.000 0.000 0.310 6 G HA3 0.717 4.677 3.960 -0.000 0.000 0.310 6 G C -0.789 174.111 174.900 -0.000 0.000 1.292 6 G CA 0.679 45.779 45.100 -0.000 0.000 0.811 6 G HN 0.866 9.156 8.290 -0.000 0.000 0.482 7 R N -2.750 117.750 120.500 -0.000 0.000 3.407 7 R HA 0.776 5.116 4.340 -0.000 0.000 0.249 7 R C 0.425 176.725 176.300 -0.000 0.000 1.359 7 R CA 0.246 56.346 56.100 -0.000 0.000 1.012 7 R CB 1.060 31.360 30.300 -0.000 0.000 1.511 7 R HN 1.486 9.756 8.270 -0.000 0.000 0.474 8 G N -2.200 106.600 108.800 -0.000 0.000 4.611 8 G HA2 0.190 4.150 3.960 -0.000 0.000 0.220 8 G HA3 0.190 4.150 3.960 -0.000 0.000 0.220 8 G C -1.035 173.865 174.900 -0.000 0.000 0.717 8 G CA 0.135 45.235 45.100 -0.000 0.000 0.953 8 G HN 0.757 9.047 8.290 -0.000 0.000 0.728 9 H N -0.465 118.605 119.070 -0.000 0.000 2.466 9 H HA 0.900 5.456 4.556 -0.000 0.000 0.338 9 H C -0.410 174.918 175.328 -0.000 0.000 1.091 9 H CA -0.257 55.791 56.048 -0.000 0.000 1.207 9 H CB 1.831 31.593 29.762 -0.000 0.000 1.466 9 H HN 0.501 8.781 8.280 -0.000 0.000 0.493 10 N N 0.437 119.137 118.700 -0.000 0.000 4.107 10 N HA 0.514 5.254 4.740 -0.000 0.000 0.213 10 N C -0.500 175.010 175.510 -0.000 0.000 1.216 10 N CA 0.989 54.039 53.050 -0.000 0.000 0.925 10 N CB 1.422 39.909 38.487 -0.000 0.000 1.541 10 N HN 1.554 9.934 8.380 -0.000 0.000 0.524 11 T N -0.103 114.451 114.554 -0.000 0.000 3.926 11 T HA 0.597 4.947 4.350 -0.000 0.000 0.147 11 T C 0.373 175.073 174.700 -0.000 0.000 0.480 11 T CA 0.446 62.546 62.100 -0.000 0.000 0.877 11 T CB -1.822 67.046 68.868 -0.000 0.000 1.383 11 T HN 1.603 9.843 8.240 -0.000 0.000 0.520 12 G N 0.000 108.800 108.800 -0.000 0.000 0.000 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.000