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_Q 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 0.442 120.242 119.800 -0.000 0.000 2.227 2 Q HA 0.311 4.651 4.340 -0.000 0.000 0.245 2 Q C -1.128 174.872 176.000 -0.000 0.000 0.926 2 Q CA -0.319 55.484 55.803 -0.000 0.000 0.895 2 Q CB 1.698 30.436 28.738 -0.000 0.000 1.230 2 Q HN 0.424 8.694 8.270 -0.000 0.000 0.450 3 Q N 2.747 122.547 119.800 -0.000 0.000 2.372 3 Q HA 0.129 4.469 4.340 -0.000 0.000 0.259 3 Q C -1.141 174.859 176.000 -0.000 0.000 0.993 3 Q CA -0.360 55.443 55.803 -0.000 0.000 0.854 3 Q CB 1.359 30.097 28.738 -0.000 0.000 1.231 3 Q HN 0.655 8.925 8.270 -0.000 0.000 0.462 4 Q N 3.084 122.884 119.800 -0.000 0.000 2.330 4 Q HA -0.007 4.333 4.340 -0.000 0.000 0.279 4 Q C -0.905 175.095 176.000 -0.000 0.000 1.024 4 Q CA 0.234 56.037 55.803 -0.000 0.000 0.900 4 Q CB 0.726 29.464 28.738 -0.000 0.000 1.221 4 Q HN 0.506 8.776 8.270 -0.000 0.000 0.396 5 Q N 3.098 122.898 119.800 -0.000 0.000 2.271 5 Q HA 0.347 4.687 4.340 -0.000 0.000 0.258 5 Q C -0.923 175.077 176.000 -0.000 0.000 0.936 5 Q CA -0.162 55.641 55.803 -0.000 0.000 0.909 5 Q CB 1.984 30.722 28.738 -0.000 0.000 1.253 5 Q HN 0.672 8.942 8.270 -0.000 0.000 0.440 6 Q N 0.926 120.726 119.800 -0.000 0.000 2.484 6 Q HA 0.526 4.866 4.340 -0.000 0.000 0.285 6 Q C -0.818 175.182 176.000 -0.000 0.000 1.097 6 Q CA -0.798 55.005 55.803 -0.000 0.000 0.802 6 Q CB 2.589 31.327 28.738 -0.000 0.000 1.444 6 Q HN 0.400 8.670 8.270 -0.000 0.000 0.429 7 Q N 1.025 120.825 119.800 -0.000 0.000 2.359 7 Q HA 0.296 4.636 4.340 -0.000 0.000 0.274 7 Q C -1.133 174.867 176.000 -0.000 0.000 1.074 7 Q CA -0.882 54.921 55.803 -0.000 0.000 0.810 7 Q CB 2.486 31.224 28.738 -0.000 0.000 1.342 7 Q HN 0.398 8.668 8.270 -0.000 0.000 0.427 8 Q N 1.892 121.692 119.800 -0.000 0.000 2.313 8 Q HA 0.034 4.374 4.340 -0.000 0.000 0.266 8 Q C 0.729 176.729 176.000 -0.000 0.000 0.989 8 Q CA 0.385 56.188 55.803 -0.000 0.000 0.890 8 Q CB 1.015 29.753 28.738 -0.000 0.000 1.200 8 Q HN 0.548 8.818 8.270 -0.000 0.000 0.396 9 Q N 1.224 121.024 119.800 -0.000 0.000 2.245 9 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 9 Q C 0.355 176.355 176.000 -0.000 0.000 0.955 9 Q CA 0.851 56.654 55.803 -0.000 0.000 0.870 9 Q CB 0.368 29.106 28.738 -0.000 0.000 0.945 9 Q HN 0.575 8.845 8.270 -0.000 0.000 0.461 10 Q N -0.667 119.133 119.800 -0.000 0.000 2.235 10 Q HA 0.484 4.824 4.340 -0.000 0.000 0.256 10 Q C -0.501 175.499 176.000 -0.000 0.000 0.951 10 Q CA 0.057 55.860 55.803 -0.000 0.000 0.890 10 Q CB 1.482 30.220 28.738 -0.000 0.000 1.279 10 Q HN 0.228 8.498 8.270 -0.000 0.000 0.444 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