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_F 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 0.465 120.265 119.800 -0.000 0.000 2.351 2 Q HA 0.418 4.758 4.340 -0.000 0.000 0.273 2 Q C -1.579 174.421 176.000 -0.000 0.000 1.077 2 Q CA -0.520 55.283 55.803 -0.000 0.000 0.843 2 Q CB 2.306 31.044 28.738 -0.000 0.000 1.367 2 Q HN 0.362 8.632 8.270 -0.000 0.000 0.449 3 Q N 2.344 122.144 119.800 -0.000 0.000 2.325 3 Q HA 0.174 4.514 4.340 -0.000 0.000 0.262 3 Q C -1.251 174.749 176.000 -0.000 0.000 0.968 3 Q CA -0.378 55.425 55.803 -0.000 0.000 0.877 3 Q CB 1.632 30.370 28.738 -0.000 0.000 1.253 3 Q HN 0.657 8.927 8.270 -0.000 0.000 0.448 4 Q N 3.336 123.136 119.800 -0.000 0.000 2.289 4 Q HA 0.025 4.365 4.340 -0.000 0.000 0.273 4 Q C -0.879 175.121 176.000 -0.000 0.000 1.029 4 Q CA 0.210 56.014 55.803 -0.000 0.000 0.896 4 Q CB 0.760 29.498 28.738 -0.000 0.000 1.182 4 Q HN 0.520 8.790 8.270 -0.000 0.000 0.385 5 Q N 2.944 122.744 119.800 -0.000 0.000 2.256 5 Q HA 0.312 4.652 4.340 -0.000 0.000 0.257 5 Q C -0.855 175.145 176.000 -0.000 0.000 0.936 5 Q CA -0.136 55.667 55.803 -0.000 0.000 0.903 5 Q CB 2.018 30.756 28.738 -0.000 0.000 1.263 5 Q HN 0.721 8.991 8.270 -0.000 0.000 0.440 6 Q N 0.736 120.536 119.800 -0.000 0.000 2.633 6 Q HA 0.557 4.897 4.340 -0.000 0.000 0.292 6 Q C -0.847 175.153 176.000 -0.000 0.000 1.089 6 Q CA -0.820 54.983 55.803 -0.000 0.000 0.811 6 Q CB 2.320 31.058 28.738 -0.000 0.000 1.472 6 Q HN 0.397 8.667 8.270 -0.000 0.000 0.464 7 Q N 0.725 120.525 119.800 -0.000 0.000 2.379 7 Q HA 0.282 4.622 4.340 -0.000 0.000 0.278 7 Q C -1.612 174.388 176.000 -0.000 0.000 1.068 7 Q CA -0.751 55.052 55.803 -0.000 0.000 0.816 7 Q CB 2.783 31.521 28.738 -0.000 0.000 1.387 7 Q HN 0.397 8.667 8.270 -0.000 0.000 0.413 8 Q N 1.336 121.136 119.800 -0.000 0.000 2.286 8 Q HA 0.037 4.377 4.340 -0.000 0.000 0.257 8 Q C 0.615 176.615 176.000 -0.000 0.000 0.941 8 Q CA 0.387 56.190 55.803 -0.000 0.000 0.912 8 Q CB 0.843 29.581 28.738 -0.000 0.000 1.192 8 Q HN 0.424 8.694 8.270 -0.000 0.000 0.410 9 Q N 1.801 121.601 119.800 -0.000 0.000 2.172 9 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 9 Q C -0.173 175.827 176.000 -0.000 0.000 0.964 9 Q CA 0.974 56.777 55.803 -0.000 0.000 0.855 9 Q CB 0.115 28.853 28.738 -0.000 0.000 0.918 9 Q HN 0.680 8.950 8.270 -0.000 0.000 0.444 10 Q N -0.351 119.449 119.800 -0.000 0.000 2.230 10 Q HA 0.502 4.842 4.340 -0.000 0.000 0.253 10 Q C -0.677 175.323 176.000 -0.000 0.000 0.919 10 Q CA -0.225 55.578 55.803 -0.000 0.000 0.908 10 Q CB 1.298 30.036 28.738 -0.000 0.000 1.245 10 Q HN 0.186 8.456 8.270 -0.000 0.000 0.437 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