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 2otu_1_R DATA FIRST_RESID 1 DATA SEQUENCE QQQQQQQQQQ 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 1 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 1 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 2 Q N 0.418 120.218 119.800 -0.000 0.000 2.227 2 Q HA 0.289 4.629 4.340 -0.000 0.000 0.245 2 Q C -1.194 174.806 176.000 -0.000 0.000 0.926 2 Q CA -0.298 55.505 55.803 -0.000 0.000 0.895 2 Q CB 1.672 30.410 28.738 -0.000 0.000 1.230 2 Q HN 0.434 8.704 8.270 -0.000 0.000 0.450 3 Q N 2.464 122.264 119.800 -0.000 0.000 2.325 3 Q HA 0.147 4.487 4.340 -0.000 0.000 0.262 3 Q C -1.193 174.807 176.000 -0.000 0.000 0.968 3 Q CA -0.376 55.427 55.803 -0.000 0.000 0.877 3 Q CB 1.425 30.163 28.738 -0.000 0.000 1.253 3 Q HN 0.607 8.877 8.270 -0.000 0.000 0.448 4 Q N 2.747 122.547 119.800 -0.000 0.000 2.330 4 Q HA 0.004 4.344 4.340 -0.000 0.000 0.279 4 Q C -0.907 175.093 176.000 -0.000 0.000 1.024 4 Q CA 0.207 56.011 55.803 -0.000 0.000 0.900 4 Q CB 0.724 29.462 28.738 -0.000 0.000 1.221 4 Q HN 0.502 8.772 8.270 -0.000 0.000 0.396 5 Q N 2.971 122.771 119.800 -0.000 0.000 2.282 5 Q HA 0.361 4.701 4.340 -0.000 0.000 0.260 5 Q C -1.012 174.988 176.000 -0.000 0.000 0.964 5 Q CA -0.189 55.614 55.803 -0.000 0.000 0.880 5 Q CB 2.062 30.800 28.738 -0.000 0.000 1.286 5 Q HN 0.674 8.944 8.270 -0.000 0.000 0.445 6 Q N 1.024 120.824 119.800 -0.000 0.000 2.456 6 Q HA 0.544 4.884 4.340 -0.000 0.000 0.283 6 Q C -0.973 175.027 176.000 -0.000 0.000 1.084 6 Q CA -0.672 55.131 55.803 -0.000 0.000 0.801 6 Q CB 2.756 31.494 28.738 -0.000 0.000 1.434 6 Q HN 0.426 8.696 8.270 -0.000 0.000 0.419 7 Q N 0.710 120.510 119.800 -0.000 0.000 2.389 7 Q HA 0.288 4.628 4.340 -0.000 0.000 0.277 7 Q C -1.229 174.771 176.000 -0.000 0.000 1.082 7 Q CA -0.894 54.909 55.803 -0.000 0.000 0.810 7 Q CB 2.505 31.243 28.738 -0.000 0.000 1.374 7 Q HN 0.350 8.620 8.270 -0.000 0.000 0.422 8 Q N 1.829 121.629 119.800 -0.000 0.000 2.313 8 Q HA 0.017 4.357 4.340 -0.000 0.000 0.266 8 Q C 0.477 176.477 176.000 -0.000 0.000 0.989 8 Q CA 0.469 56.272 55.803 -0.000 0.000 0.890 8 Q CB 1.034 29.772 28.738 -0.000 0.000 1.200 8 Q HN 0.593 8.863 8.270 -0.000 0.000 0.396 9 Q N 1.007 120.807 119.800 -0.000 0.000 2.311 9 Q HA -0.034 4.306 4.340 -0.000 0.000 0.203 9 Q C 0.266 176.266 176.000 -0.000 0.000 0.954 9 Q CA 0.719 56.522 55.803 -0.000 0.000 0.885 9 Q CB 0.476 29.215 28.738 -0.000 0.000 0.963 9 Q HN 0.538 8.808 8.270 -0.000 0.000 0.471 10 Q N -0.319 119.481 119.800 -0.000 0.000 2.293 10 Q HA 0.478 4.818 4.340 -0.000 0.000 0.261 10 Q C -0.519 175.481 176.000 -0.000 0.000 0.960 10 Q CA 0.045 55.847 55.803 -0.000 0.000 0.882 10 Q CB 1.387 30.125 28.738 -0.000 0.000 1.275 10 Q HN 0.263 8.533 8.270 -0.000 0.000 0.445 11 G N 0.000 108.800 108.800 -0.000 0.000 0.000 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 11 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 11 G HN 0.000 8.290 8.290 -0.000 0.000 0.000