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 2otw_1_E 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 1.110 120.910 119.800 -0.000 0.000 2.314 2 Q HA 0.125 4.465 4.340 -0.000 0.000 0.258 2 Q C -1.015 174.985 176.000 -0.000 0.000 0.954 2 Q CA -0.023 55.780 55.803 -0.000 0.000 0.890 2 Q CB 0.894 29.632 28.738 -0.000 0.000 1.210 2 Q HN 0.358 8.628 8.270 -0.000 0.000 0.410 3 Q N 3.116 122.916 119.800 -0.000 0.000 2.274 3 Q HA 0.079 4.419 4.340 -0.000 0.000 0.256 3 Q C -0.962 175.038 176.000 -0.000 0.000 0.927 3 Q CA -0.283 55.520 55.803 -0.000 0.000 0.939 3 Q CB 1.236 29.974 28.738 -0.000 0.000 1.201 3 Q HN 0.653 8.923 8.270 -0.000 0.000 0.426 4 Q N 2.852 122.652 119.800 -0.000 0.000 2.352 4 Q HA 0.031 4.371 4.340 -0.000 0.000 0.260 4 Q C -0.941 175.059 176.000 -0.000 0.000 0.976 4 Q CA -0.083 55.720 55.803 -0.000 0.000 0.881 4 Q CB 0.799 29.537 28.738 -0.000 0.000 1.235 4 Q HN 0.505 8.775 8.270 -0.000 0.000 0.419 5 Q N 2.776 122.576 119.800 -0.000 0.000 2.256 5 Q HA 0.361 4.701 4.340 -0.000 0.000 0.257 5 Q C -0.936 175.064 176.000 -0.000 0.000 0.936 5 Q CA -0.137 55.666 55.803 -0.000 0.000 0.903 5 Q CB 2.022 30.760 28.738 -0.000 0.000 1.263 5 Q HN 0.683 8.953 8.270 -0.000 0.000 0.440 6 Q N 0.766 120.566 119.800 -0.000 0.000 2.544 6 Q HA 0.562 4.902 4.340 -0.000 0.000 0.291 6 Q C -0.873 175.127 176.000 -0.000 0.000 1.068 6 Q CA -0.790 55.013 55.803 -0.000 0.000 0.785 6 Q CB 2.597 31.335 28.738 -0.000 0.000 1.481 6 Q HN 0.416 8.686 8.270 -0.000 0.000 0.430 7 Q N 0.578 120.378 119.800 -0.000 0.000 2.418 7 Q HA 0.287 4.627 4.340 -0.000 0.000 0.282 7 Q C -1.356 174.644 176.000 -0.000 0.000 1.044 7 Q CA -0.899 54.904 55.803 -0.000 0.000 0.813 7 Q CB 2.495 31.233 28.738 -0.000 0.000 1.428 7 Q HN 0.360 8.630 8.270 -0.000 0.000 0.402 8 Q N 1.553 121.353 119.800 -0.000 0.000 2.304 8 Q HA 0.069 4.409 4.340 -0.000 0.000 0.260 8 Q C 0.415 176.415 176.000 -0.000 0.000 0.965 8 Q CA 0.339 56.142 55.803 -0.000 0.000 0.898 8 Q CB 1.074 29.812 28.738 -0.000 0.000 1.196 8 Q HN 0.554 8.824 8.270 -0.000 0.000 0.402 9 Q N 1.431 121.231 119.800 -0.000 0.000 2.435 9 Q HA -0.038 4.302 4.340 -0.000 0.000 0.207 9 Q C 0.109 176.109 176.000 -0.000 0.000 0.956 9 Q CA 0.612 56.415 55.803 -0.000 0.000 0.917 9 Q CB 0.454 29.192 28.738 -0.000 0.000 0.997 9 Q HN 0.547 8.817 8.270 -0.000 0.000 0.497 10 Q N -0.572 119.228 119.800 -0.000 0.000 2.340 10 Q HA 0.570 4.910 4.340 -0.000 0.000 0.268 10 Q C -0.952 175.048 176.000 -0.000 0.000 1.031 10 Q CA -0.476 55.327 55.803 -0.000 0.000 0.804 10 Q CB 1.799 30.537 28.738 -0.000 0.000 1.286 10 Q HN 0.133 8.403 8.270 -0.000 0.000 0.448 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