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 2d3h_1_E DATA FIRST_RESID 2 DATA SEQUENCE PGPPGPPGPP GXXGPPGPPG PPGPP 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 G N 1.582 110.382 108.800 -0.000 0.000 2.588 3 G HA2 0.583 4.543 3.960 -0.000 0.000 0.278 3 G HA3 0.583 4.543 3.960 -0.000 0.000 0.278 3 G C -2.063 172.837 174.900 -0.000 0.000 1.307 3 G CA -0.752 44.348 45.100 -0.000 0.000 1.016 3 G HN 0.538 8.828 8.290 -0.000 0.000 0.503 4 P HA 0.330 4.750 4.420 -0.000 0.000 0.274 4 P C -2.431 174.869 177.300 -0.000 0.000 1.246 4 P CA -0.899 62.201 63.100 -0.000 0.000 0.795 4 P CB -0.135 31.566 31.700 -0.000 0.000 1.006 5 P HA 0.214 4.634 4.420 -0.000 0.000 0.270 5 P C 0.504 177.804 177.300 -0.000 0.000 1.223 5 P CA -0.042 63.058 63.100 -0.000 0.000 0.785 5 P CB 0.031 31.731 31.700 -0.000 0.000 0.923 6 G N 1.420 110.220 108.800 -0.000 0.000 2.616 6 G HA2 0.410 4.370 3.960 -0.000 0.000 0.268 6 G HA3 0.410 4.370 3.960 -0.000 0.000 0.268 6 G C -2.091 172.809 174.900 -0.000 0.000 1.213 6 G CA -0.769 44.331 45.100 -0.000 0.000 0.926 6 G HN 0.452 8.742 8.290 -0.000 0.000 0.523 7 P HA 0.316 4.736 4.420 -0.000 0.000 0.275 7 P C -2.439 174.861 177.300 -0.000 0.000 1.266 7 P CA -0.905 62.195 63.100 -0.000 0.000 0.793 7 P CB -0.346 31.354 31.700 -0.000 0.000 1.074 8 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 8 P C 0.528 177.828 177.300 -0.000 0.000 1.215 8 P CA 0.016 63.116 63.100 -0.000 0.000 0.780 8 P CB -0.028 31.672 31.700 -0.000 0.000 0.898 9 G N 1.893 110.693 108.800 -0.000 0.000 2.653 9 G HA2 0.397 4.357 3.960 -0.000 0.000 0.265 9 G HA3 0.397 4.357 3.960 -0.000 0.000 0.265 9 G C -2.111 172.789 174.900 -0.000 0.000 1.237 9 G CA -0.756 44.344 45.100 -0.000 0.000 0.946 9 G HN 0.442 8.732 8.290 -0.000 0.000 0.522 10 P HA 0.322 4.742 4.420 -0.000 0.000 0.274 10 P C -2.430 174.870 177.300 -0.000 0.000 1.256 10 P CA -0.972 62.128 63.100 -0.000 0.000 0.795 10 P CB -0.420 31.280 31.700 -0.000 0.000 1.038 11 P HA 0.183 4.603 4.420 -0.000 0.000 0.267 11 P C 0.600 177.900 177.300 -0.000 0.000 1.200 11 P CA 0.055 63.155 63.100 -0.000 0.000 0.772 11 P CB -0.005 31.695 31.700 -0.000 0.000 0.855 16 P HA 0.570 4.990 4.420 -0.000 0.000 0.274 16 P C -2.488 174.812 177.300 -0.000 0.000 1.246 16 P CA -0.795 62.305 63.100 -0.000 0.000 0.795 16 P CB -0.175 31.525 31.700 -0.000 0.000 1.006 17 P HA 0.232 4.652 4.420 -0.000 0.000 0.269 17 P C 0.438 177.738 177.300 -0.000 0.000 1.215 17 P CA -0.104 62.995 63.100 -0.000 0.000 0.780 17 P CB 0.090 31.790 31.700 -0.000 0.000 0.898 18 G N 1.816 110.616 108.800 -0.000 0.000 2.667 18 G HA2 0.398 4.358 3.960 -0.000 0.000 0.250 18 G HA3 0.398 4.358 3.960 -0.000 0.000 0.250 18 G C -2.104 172.796 174.900 -0.000 0.000 1.212 18 G CA -0.716 44.384 45.100 -0.000 0.000 0.874 18 G HN 0.452 8.742 8.290 -0.000 0.000 0.561 19 P HA 0.370 4.790 4.420 -0.000 0.000 0.278 19 P C -2.503 174.797 177.300 -0.000 0.000 1.266 19 P CA -1.118 61.982 63.100 -0.000 0.000 0.807 19 P CB -0.086 31.614 31.700 -0.000 0.000 1.094 20 P HA 0.201 4.621 4.420 -0.000 0.000 0.267 20 P C 0.574 177.874 177.300 -0.000 0.000 1.200 20 P CA 0.062 63.161 63.100 -0.000 0.000 0.772 20 P CB -0.006 31.694 31.700 -0.000 0.000 0.855 21 G N 2.301 111.101 108.800 -0.000 0.000 2.611 21 G HA2 0.369 4.329 3.960 -0.000 0.000 0.273 21 G HA3 0.369 4.329 3.960 -0.000 0.000 0.273 21 G C -2.089 172.811 174.900 -0.000 0.000 1.305 21 G CA -0.733 44.367 45.100 -0.000 0.000 1.010 21 G HN 0.440 8.730 8.290 -0.000 0.000 0.509 22 P HA 0.328 4.748 4.420 -0.000 0.000 0.274 22 P C -2.406 174.894 177.300 -0.000 0.000 1.246 22 P CA -0.968 62.132 63.100 -0.000 0.000 0.795 22 P CB -0.336 31.364 31.700 -0.000 0.000 1.006 23 P HA 0.213 4.633 4.420 -0.000 0.000 0.269 23 P C 0.503 177.803 177.300 -0.000 0.000 1.215 23 P CA 0.001 63.101 63.100 -0.000 0.000 0.780 23 P CB 0.038 31.738 31.700 -0.000 0.000 0.898 24 G N 1.960 110.760 108.800 -0.000 0.000 2.651 24 G HA2 0.398 4.358 3.960 -0.000 0.000 0.260 24 G HA3 0.398 4.358 3.960 -0.000 0.000 0.260 24 G C -2.086 172.814 174.900 -0.000 0.000 1.216 24 G CA -0.778 44.322 45.100 -0.000 0.000 0.913 24 G HN 0.449 8.739 8.290 -0.000 0.000 0.535 25 P HA 0.291 4.711 4.420 -0.000 0.000 0.273 25 P C -2.064 175.236 177.300 -0.000 0.000 1.250 25 P CA -0.837 62.263 63.100 -0.000 0.000 0.793 25 P CB -0.460 31.240 31.700 -0.000 0.000 1.011 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.000