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_M 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 1.307 110.107 108.800 -0.000 0.000 2.601 3 G HA2 0.279 4.239 3.960 -0.000 0.000 0.306 3 G HA3 0.279 4.239 3.960 -0.000 0.000 0.306 3 G C 0.580 175.480 174.900 -0.000 0.000 1.172 3 G CA 0.491 45.591 45.100 -0.000 0.000 0.966 3 G HN 2.358 10.648 8.290 -0.000 0.000 0.542 4 G N -2.805 105.995 108.800 -0.000 0.000 2.321 4 G HA2 0.614 4.574 3.960 -0.000 0.000 0.339 4 G HA3 0.614 4.574 3.960 -0.000 0.000 0.339 4 G C -0.334 174.566 174.900 -0.000 0.000 1.518 4 G CA 1.143 46.243 45.100 -0.000 0.000 0.994 4 G HN 2.984 11.274 8.290 -0.000 0.000 0.668 5 D N -2.108 118.292 120.400 -0.000 0.000 1.961 5 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 5 D C 1.929 178.229 176.300 -0.000 0.000 0.895 5 D CA 1.725 55.725 54.000 -0.000 0.000 1.435 5 D CB -1.558 39.242 40.800 -0.000 0.000 1.419 5 D HN 2.685 11.055 8.370 -0.000 0.000 0.728 6 G N -1.585 107.215 108.800 -0.000 0.000 2.561 6 G HA2 0.709 4.669 3.960 -0.000 0.000 0.310 6 G HA3 0.709 4.669 3.960 -0.000 0.000 0.310 6 G C -0.697 174.203 174.900 -0.000 0.000 1.292 6 G CA 0.576 45.676 45.100 -0.000 0.000 0.811 6 G HN 0.799 9.089 8.290 -0.000 0.000 0.482 7 R N -2.727 117.773 120.500 -0.000 0.000 3.270 7 R HA 0.738 5.078 4.340 -0.000 0.000 0.252 7 R C 0.452 176.752 176.300 -0.000 0.000 1.331 7 R CA 0.078 56.178 56.100 -0.000 0.000 1.028 7 R CB 1.364 31.664 30.300 -0.000 0.000 1.450 7 R HN 1.223 9.493 8.270 -0.000 0.000 0.471 8 G N -2.108 106.692 108.800 -0.000 0.000 4.616 8 G HA2 0.142 4.102 3.960 -0.000 0.000 0.214 8 G HA3 0.142 4.102 3.960 -0.000 0.000 0.214 8 G C -0.901 173.999 174.900 -0.000 0.000 0.653 8 G CA 0.196 45.296 45.100 -0.000 0.000 0.816 8 G HN 0.729 9.019 8.290 -0.000 0.000 0.601 9 H N -0.288 118.782 119.070 -0.000 0.000 2.467 9 H HA 0.879 5.435 4.556 -0.000 0.000 0.326 9 H C -0.321 175.007 175.328 -0.000 0.000 1.094 9 H CA -0.119 55.928 56.048 -0.000 0.000 1.253 9 H CB 1.574 31.336 29.762 -0.000 0.000 1.439 9 H HN 0.447 8.727 8.280 -0.000 0.000 0.479 10 N N 0.297 118.997 118.700 -0.000 0.000 3.452 10 N HA 0.513 5.253 4.740 -0.000 0.000 0.231 10 N C -0.586 174.924 175.510 -0.000 0.000 1.264 10 N CA 0.945 53.995 53.050 -0.000 0.000 0.928 10 N CB 1.475 39.962 38.487 -0.000 0.000 1.547 10 N HN 1.546 9.926 8.380 -0.000 0.000 0.509 11 T N -0.031 114.523 114.554 -0.000 0.000 3.845 11 T HA 0.598 4.948 4.350 -0.000 0.000 0.152 11 T C 0.378 175.078 174.700 -0.000 0.000 0.485 11 T CA 0.420 62.520 62.100 -0.000 0.000 0.909 11 T CB -1.856 67.011 68.868 -0.000 0.000 1.415 11 T HN 1.636 9.876 8.240 -0.000 0.000 0.535 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