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 3a08_1_E DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XXGPPGPPGP 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 0.596 5.016 4.420 -0.000 0.000 0.276 4 P C -2.497 174.803 177.300 -0.000 0.000 1.252 4 P CA -0.846 62.254 63.100 -0.000 0.000 0.802 4 P CB 0.036 31.736 31.700 -0.000 0.000 1.035 5 P HA 0.241 4.661 4.420 -0.000 0.000 0.269 5 P C 0.460 177.760 177.300 -0.000 0.000 1.215 5 P CA -0.122 62.978 63.100 -0.000 0.000 0.780 5 P CB 0.099 31.799 31.700 -0.000 0.000 0.898 6 G N 1.735 110.535 108.800 -0.000 0.000 2.651 6 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 6 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 6 G C -2.075 172.825 174.900 -0.000 0.000 1.216 6 G CA -0.718 44.382 45.100 -0.000 0.000 0.913 6 G HN 0.457 8.747 8.290 -0.000 0.000 0.535 7 P HA 0.358 4.778 4.420 -0.000 0.000 0.277 7 P C -2.489 174.811 177.300 -0.000 0.000 1.271 7 P CA -1.051 62.049 63.100 -0.000 0.000 0.795 7 P CB -0.233 31.467 31.700 -0.000 0.000 1.101 8 P HA 0.179 4.599 4.420 -0.000 0.000 0.267 8 P C 0.586 177.886 177.300 -0.000 0.000 1.200 8 P CA 0.078 63.178 63.100 -0.000 0.000 0.772 8 P CB -0.088 31.611 31.700 -0.000 0.000 0.855 9 G N 2.435 111.235 108.800 -0.000 0.000 2.712 9 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 9 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 9 G C -2.040 172.860 174.900 -0.000 0.000 1.241 9 G CA -0.716 44.384 45.100 -0.000 0.000 0.923 9 G HN 0.441 8.731 8.290 -0.000 0.000 0.548 10 P HA 0.284 4.704 4.420 -0.000 0.000 0.272 10 P C -2.343 174.957 177.300 -0.000 0.000 1.240 10 P CA -0.936 62.164 63.100 -0.000 0.000 0.791 10 P CB -0.487 31.213 31.700 -0.000 0.000 0.978 11 P HA 0.177 4.597 4.420 -0.000 0.000 0.268 11 P C 0.647 177.947 177.300 -0.000 0.000 1.208 11 P CA 0.051 63.151 63.100 -0.000 0.000 0.777 11 P CB 0.074 31.774 31.700 -0.000 0.000 0.875 16 P HA 0.528 4.948 4.420 -0.000 0.000 0.274 16 P C -2.382 174.918 177.300 -0.000 0.000 1.237 16 P CA -0.745 62.355 63.100 -0.000 0.000 0.793 16 P CB -0.185 31.515 31.700 -0.000 0.000 0.977 17 P HA 0.210 4.630 4.420 -0.000 0.000 0.270 17 P C 0.436 177.736 177.300 -0.000 0.000 1.223 17 P CA -0.116 62.984 63.100 -0.000 0.000 0.785 17 P CB 0.075 31.775 31.700 -0.000 0.000 0.923 18 G N 1.488 110.288 108.800 -0.000 0.000 2.667 18 G HA2 0.406 4.366 3.960 -0.000 0.000 0.250 18 G HA3 0.406 4.366 3.960 -0.000 0.000 0.250 18 G C -2.084 172.816 174.900 -0.000 0.000 1.212 18 G CA -0.724 44.376 45.100 -0.000 0.000 0.874 18 G HN 0.478 8.768 8.290 -0.000 0.000 0.561 19 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 19 P C -2.493 174.807 177.300 -0.000 0.000 1.261 19 P CA -1.085 62.015 63.100 -0.000 0.000 0.800 19 P CB -0.114 31.586 31.700 -0.000 0.000 1.066 20 P HA 0.214 4.634 4.420 -0.000 0.000 0.269 20 P C 0.554 177.854 177.300 -0.000 0.000 1.209 20 P CA 0.030 63.130 63.100 -0.000 0.000 0.776 20 P CB 0.034 31.734 31.700 -0.000 0.000 0.876 21 G N 2.229 111.029 108.800 -0.000 0.000 2.611 21 G HA2 0.371 4.331 3.960 -0.000 0.000 0.273 21 G HA3 0.371 4.331 3.960 -0.000 0.000 0.273 21 G C -2.068 172.832 174.900 -0.000 0.000 1.305 21 G CA -0.754 44.346 45.100 -0.000 0.000 1.010 21 G HN 0.447 8.737 8.290 -0.000 0.000 0.509 22 P HA 0.317 4.737 4.420 -0.000 0.000 0.274 22 P C -2.413 174.887 177.300 -0.000 0.000 1.256 22 P CA -0.879 62.221 63.100 -0.000 0.000 0.795 22 P CB -0.310 31.390 31.700 -0.000 0.000 1.038 23 P HA 0.237 4.657 4.420 -0.000 0.000 0.272 23 P C 0.487 177.788 177.300 -0.000 0.000 1.230 23 P CA -0.090 63.010 63.100 -0.000 0.000 0.788 23 P CB 0.035 31.735 31.700 -0.000 0.000 0.949 24 G N 1.472 110.272 108.800 -0.000 0.000 2.621 24 G HA2 0.427 4.387 3.960 -0.000 0.000 0.271 24 G HA3 0.427 4.387 3.960 -0.000 0.000 0.271 24 G C -2.131 172.769 174.900 -0.000 0.000 1.236 24 G CA -0.785 44.315 45.100 -0.000 0.000 0.958 24 G HN 0.464 8.754 8.290 -0.000 0.000 0.512 25 P HA 0.340 4.760 4.420 -0.000 0.000 0.276 25 P C -2.116 175.184 177.300 -0.000 0.000 1.252 25 P CA -0.890 62.211 63.100 -0.000 0.000 0.802 25 P CB -0.251 31.449 31.700 -0.000 0.000 1.035 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