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_E DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XTGPPGPPGP PGPP 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.560 4.980 4.420 -0.000 0.000 0.274 4 P C -2.458 174.842 177.300 -0.000 0.000 1.246 4 P CA -0.770 62.330 63.100 -0.000 0.000 0.795 4 P CB -0.165 31.535 31.700 -0.000 0.000 1.006 5 P HA 0.231 4.651 4.420 -0.000 0.000 0.269 5 P C 0.517 177.817 177.300 -0.000 0.000 1.215 5 P CA -0.142 62.958 63.100 -0.000 0.000 0.780 5 P CB 0.085 31.785 31.700 -0.000 0.000 0.898 6 G N 1.774 110.574 108.800 -0.000 0.000 2.683 6 G HA2 0.357 4.317 3.960 -0.000 0.000 0.260 6 G HA3 0.357 4.317 3.960 -0.000 0.000 0.260 6 G C -2.006 172.894 174.900 -0.000 0.000 1.238 6 G CA -0.670 44.430 45.100 -0.000 0.000 0.934 6 G HN 0.495 8.785 8.290 -0.000 0.000 0.534 7 P HA 0.412 4.832 4.420 -0.000 0.000 0.284 7 P C -2.602 174.698 177.300 -0.000 0.000 1.292 7 P CA -1.056 62.044 63.100 -0.000 0.000 0.800 7 P CB 0.182 31.882 31.700 -0.000 0.000 1.188 8 P HA 0.248 4.668 4.420 -0.000 0.000 0.276 8 P C 0.568 177.868 177.300 -0.000 0.000 1.230 8 P CA -0.042 63.058 63.100 -0.000 0.000 0.776 8 P CB 0.003 31.703 31.700 -0.000 0.000 0.888 9 G N 3.520 112.320 108.800 -0.000 0.000 2.785 9 G HA2 0.233 4.193 3.960 -0.000 0.000 0.256 9 G HA3 0.233 4.193 3.960 -0.000 0.000 0.256 9 G C -1.987 172.913 174.900 -0.000 0.000 1.248 9 G CA -0.671 44.429 45.100 -0.000 0.000 0.914 9 G HN 0.445 8.735 8.290 -0.000 0.000 0.580 10 P HA 0.331 4.751 4.420 -0.000 0.000 0.275 10 P C -2.498 174.802 177.300 -0.000 0.000 1.266 10 P CA -1.132 61.968 63.100 -0.000 0.000 0.793 10 P CB -0.434 31.266 31.700 -0.000 0.000 1.074 11 P HA 0.210 4.630 4.420 -0.000 0.000 0.268 11 P C 0.607 177.907 177.300 -0.000 0.000 1.204 11 P CA 0.082 63.182 63.100 -0.000 0.000 0.768 11 P CB 0.060 31.760 31.700 -0.000 0.000 0.842 15 G N 2.430 111.230 108.800 -0.000 0.000 2.699 15 G HA2 0.521 4.481 3.960 -0.000 0.000 0.246 15 G HA3 0.521 4.481 3.960 -0.000 0.000 0.246 15 G C -2.030 172.870 174.900 -0.000 0.000 1.219 15 G CA -0.739 44.361 45.100 -0.000 0.000 0.866 15 G HN 0.581 8.871 8.290 -0.000 0.000 0.572 16 P HA 0.289 4.709 4.420 -0.000 0.000 0.272 16 P C -2.325 174.975 177.300 -0.000 0.000 1.230 16 P CA -0.962 62.138 63.100 -0.000 0.000 0.788 16 P CB -0.246 31.454 31.700 -0.000 0.000 0.949 17 P HA 0.225 4.645 4.420 -0.000 0.000 0.270 17 P C 0.493 177.793 177.300 -0.000 0.000 1.223 17 P CA -0.096 63.004 63.100 -0.000 0.000 0.785 17 P CB 0.124 31.824 31.700 -0.000 0.000 0.923 18 G N 1.525 110.325 108.800 -0.000 0.000 2.684 18 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 18 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 18 G C -2.054 172.846 174.900 -0.000 0.000 1.219 18 G CA -0.708 44.392 45.100 -0.000 0.000 0.901 18 G HN 0.450 8.740 8.290 -0.000 0.000 0.548 19 P HA 0.366 4.786 4.420 -0.000 0.000 0.277 19 P C -2.484 174.816 177.300 -0.000 0.000 1.271 19 P CA -1.015 62.085 63.100 -0.000 0.000 0.795 19 P CB -0.050 31.650 31.700 -0.000 0.000 1.101 20 P HA 0.218 4.638 4.420 -0.000 0.000 0.270 20 P C 0.510 177.810 177.300 -0.000 0.000 1.223 20 P CA -0.037 63.063 63.100 -0.000 0.000 0.785 20 P CB -0.038 31.662 31.700 -0.000 0.000 0.923 21 G N 1.507 110.307 108.800 -0.000 0.000 2.588 21 G HA2 0.433 4.393 3.960 -0.000 0.000 0.278 21 G HA3 0.433 4.393 3.960 -0.000 0.000 0.278 21 G C -2.143 172.757 174.900 -0.000 0.000 1.307 21 G CA -0.737 44.363 45.100 -0.000 0.000 1.016 21 G HN 0.448 8.738 8.290 -0.000 0.000 0.503 22 P HA 0.353 4.773 4.420 -0.000 0.000 0.276 22 P C -2.393 174.907 177.300 -0.000 0.000 1.252 22 P CA -1.068 62.032 63.100 -0.000 0.000 0.802 22 P CB 0.009 31.709 31.700 -0.000 0.000 1.035 23 P HA 0.174 4.594 4.420 -0.000 0.000 0.271 23 P C 0.572 177.872 177.300 -0.000 0.000 1.218 23 P CA 0.038 63.138 63.100 -0.000 0.000 0.780 23 P CB 0.144 31.844 31.700 -0.000 0.000 0.901 24 G N 2.797 111.597 108.800 -0.000 0.000 2.716 24 G HA2 0.292 4.252 3.960 -0.000 0.000 0.251 24 G HA3 0.292 4.252 3.960 -0.000 0.000 0.251 24 G C -2.053 172.847 174.900 -0.000 0.000 1.224 24 G CA -0.720 44.380 45.100 -0.000 0.000 0.891 24 G HN 0.497 8.787 8.290 -0.000 0.000 0.561 25 P HA 0.283 4.703 4.420 -0.000 0.000 0.277 25 P C -1.863 175.437 177.300 -0.000 0.000 1.240 25 P CA -0.900 62.200 63.100 -0.000 0.000 0.798 25 P CB 0.257 31.957 31.700 -0.000 0.000 0.979 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726