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 3a1h_1_F DATA FIRST_RESID 5 DATA SEQUENCE PGPPGPPGXT GPPGPPGPPG PPG 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 G N 0.657 109.457 108.800 -0.000 0.000 2.667 6 G HA2 0.536 4.496 3.960 -0.000 0.000 0.250 6 G HA3 0.536 4.496 3.960 -0.000 0.000 0.250 6 G C -1.947 172.953 174.900 -0.000 0.000 1.212 6 G CA -0.618 44.482 45.100 -0.000 0.000 0.874 6 G HN 0.605 8.895 8.290 -0.000 0.000 0.561 7 P HA 0.319 4.739 4.420 -0.000 0.000 0.276 7 P C -2.281 175.019 177.300 -0.000 0.000 1.261 7 P CA -0.945 62.155 63.100 -0.000 0.000 0.800 7 P CB 0.144 31.844 31.700 -0.000 0.000 1.066 8 P HA 0.072 4.492 4.420 -0.000 0.000 0.267 8 P C 0.597 177.897 177.300 -0.000 0.000 1.200 8 P CA 0.132 63.232 63.100 -0.000 0.000 0.772 8 P CB 0.045 31.745 31.700 -0.000 0.000 0.855 9 G N 3.072 111.872 108.800 -0.000 0.000 2.771 9 G HA2 0.243 4.203 3.960 -0.000 0.000 0.242 9 G HA3 0.243 4.203 3.960 -0.000 0.000 0.242 9 G C -1.823 173.077 174.900 -0.000 0.000 1.233 9 G CA -0.676 44.424 45.100 -0.000 0.000 0.858 9 G HN 0.522 8.812 8.290 -0.000 0.000 0.591 10 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 10 P C -2.476 174.824 177.300 -0.000 0.000 1.252 10 P CA -1.108 61.992 63.100 -0.000 0.000 0.802 10 P CB -0.014 31.686 31.700 -0.000 0.000 1.035 11 P HA 0.160 4.580 4.420 -0.000 0.000 0.266 11 P C 0.711 178.011 177.300 -0.000 0.000 1.195 11 P CA 0.110 63.211 63.100 -0.000 0.000 0.768 11 P CB -0.044 31.656 31.700 -0.000 0.000 0.838 15 G N 2.034 110.834 108.800 -0.000 0.000 2.683 15 G HA2 0.555 4.515 3.960 -0.000 0.000 0.260 15 G HA3 0.555 4.515 3.960 -0.000 0.000 0.260 15 G C -2.295 172.605 174.900 -0.000 0.000 1.238 15 G CA -0.875 44.225 45.100 -0.000 0.000 0.934 15 G HN 0.545 8.835 8.290 -0.000 0.000 0.534 16 P HA 0.242 4.662 4.420 -0.000 0.000 0.269 16 P C -2.179 175.121 177.300 -0.000 0.000 1.215 16 P CA -0.709 62.391 63.100 -0.000 0.000 0.780 16 P CB -0.292 31.407 31.700 -0.000 0.000 0.898 17 P HA 0.115 4.535 4.420 -0.000 0.000 0.264 17 P C 0.633 177.933 177.300 -0.000 0.000 1.183 17 P CA 0.301 63.401 63.100 -0.000 0.000 0.763 17 P CB 0.239 31.939 31.700 -0.000 0.000 0.807 18 G N 3.699 112.499 108.800 -0.000 0.000 2.750 18 G HA2 0.275 4.235 3.960 -0.000 0.000 0.250 18 G HA3 0.275 4.235 3.960 -0.000 0.000 0.250 18 G C -1.972 172.928 174.900 -0.000 0.000 1.230 18 G CA -0.683 44.417 45.100 -0.000 0.000 0.883 18 G HN 0.434 8.724 8.290 -0.000 0.000 0.573 19 P HA 0.384 4.804 4.420 -0.000 0.000 0.279 19 P C -2.516 174.784 177.300 -0.000 0.000 1.276 19 P CA -1.135 61.965 63.100 -0.000 0.000 0.801 19 P CB -0.092 31.608 31.700 -0.000 0.000 1.127 20 P HA 0.262 4.682 4.420 -0.000 0.000 0.271 20 P C 0.430 177.730 177.300 -0.000 0.000 1.218 20 P CA -0.082 63.018 63.100 -0.000 0.000 0.780 20 P CB 0.056 31.756 31.700 -0.000 0.000 0.901 21 G N 2.426 111.226 108.800 -0.000 0.000 2.667 21 G HA2 0.351 4.311 3.960 -0.000 0.000 0.250 21 G HA3 0.351 4.311 3.960 -0.000 0.000 0.250 21 G C -2.027 172.873 174.900 -0.000 0.000 1.212 21 G CA -0.756 44.344 45.100 -0.000 0.000 0.874 21 G HN 0.470 8.760 8.290 -0.000 0.000 0.561 22 P HA 0.289 4.709 4.420 -0.000 0.000 0.274 22 P C -2.440 174.860 177.300 -0.000 0.000 1.246 22 P CA -0.930 62.170 63.100 -0.000 0.000 0.795 22 P CB -0.147 31.553 31.700 -0.000 0.000 1.006 23 P HA 0.078 4.498 4.420 -0.000 0.000 0.266 23 P C 0.646 177.946 177.300 -0.000 0.000 1.186 23 P CA 0.382 63.483 63.100 -0.000 0.000 0.767 23 P CB -0.053 31.647 31.700 -0.000 0.000 0.820 24 G N 2.752 111.552 108.800 -0.000 0.000 2.653 24 G HA2 0.382 4.342 3.960 -0.000 0.000 0.265 24 G HA3 0.382 4.342 3.960 -0.000 0.000 0.265 24 G C -2.098 172.802 174.900 -0.000 0.000 1.237 24 G CA -0.780 44.320 45.100 -0.000 0.000 0.946 24 G HN 0.460 8.750 8.290 -0.000 0.000 0.522 25 P HA 0.276 4.696 4.420 -0.000 0.000 0.274 25 P C -2.403 174.897 177.300 -0.000 0.000 1.237 25 P CA -0.909 62.191 63.100 -0.000 0.000 0.793 25 P CB 0.043 31.743 31.700 -0.000 0.000 0.977 26 P HA 0.120 4.540 4.420 -0.000 0.000 0.268 26 P C -0.072 177.228 177.300 -0.000 0.000 1.204 26 P CA 0.159 63.259 63.100 -0.000 0.000 0.768 26 P CB 0.386 32.086 31.700 -0.000 0.000 0.842 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925