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 2nxd_1_P DATA FIRST_RESID 2 DATA SEQUENCE ADIFYLDG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.514 177.584 -0.116 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 2 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 3 D N 0.347 120.641 120.400 -0.177 0.000 2.492 3 D HA 0.639 5.277 4.640 -0.003 0.000 0.248 3 D C -1.015 174.906 176.300 -0.631 0.000 1.101 3 D CA -0.323 53.433 54.000 -0.407 0.000 0.840 3 D CB 1.192 41.813 40.800 -0.299 0.000 1.209 3 D HN 0.273 nan 8.370 nan 0.000 0.524 4 I N 1.466 121.594 120.570 -0.737 0.000 2.466 4 I HA 0.306 4.474 4.170 -0.003 0.000 0.279 4 I C -0.726 175.098 176.117 -0.489 0.000 1.033 4 I CA -0.575 60.439 61.300 -0.477 0.000 1.123 4 I CB 1.149 39.027 38.000 -0.204 0.000 1.237 4 I HN 0.505 nan 8.210 nan 0.000 0.460 5 F N 6.147 126.136 119.950 0.065 0.000 2.759 5 F HA 0.257 4.782 4.527 -0.002 0.000 0.322 5 F C 0.357 176.205 175.800 0.079 0.000 1.199 5 F CA -0.820 57.213 58.000 0.056 0.000 1.272 5 F CB -0.284 38.730 39.000 0.023 0.000 1.467 5 F HN 0.336 nan 8.300 nan 0.000 0.561 6 Y N 3.012 123.360 120.300 0.081 0.000 2.597 6 Y HA 0.353 4.902 4.550 -0.001 0.000 0.336 6 Y C -0.666 175.283 175.900 0.082 0.000 1.216 6 Y CA -0.952 57.185 58.100 0.063 0.000 1.463 6 Y CB 0.668 39.141 38.460 0.021 0.000 1.303 6 Y HN 0.297 nan 8.280 nan 0.000 0.576 7 L N 4.857 125.683 121.223 -0.660 0.000 2.476 7 L HA 0.577 4.915 4.340 -0.003 0.000 0.269 7 L C -1.449 174.989 176.870 -0.721 0.000 0.965 7 L CA -0.291 54.211 54.840 -0.563 0.000 0.845 7 L CB 1.343 43.276 42.059 -0.209 0.000 1.259 7 L HN 0.783 nan 8.230 nan 0.000 0.403 8 D N 3.140 123.159 120.400 -0.634 0.000 2.428 8 D HA 0.630 5.268 4.640 -0.003 0.000 0.221 8 D C 0.408 176.624 176.300 -0.140 0.000 1.123 8 D CA 0.110 53.929 54.000 -0.301 0.000 0.869 8 D CB 1.009 41.752 40.800 -0.095 0.000 1.032 8 D HN 1.103 nan 8.370 nan 0.000 0.506 9 G N 0.000 108.735 108.800 -0.108 0.000 5.446 9 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 9 G CA 0.000 45.064 45.100 -0.061 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925