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 3fs1_1_B DATA FIRST_RESID 8 DATA SEQUENCE AALAALLAA 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 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A C 0.000 177.584 177.584 -0.000 0.000 1.274 8 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 8 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 9 A N -0.109 122.711 122.820 -0.000 0.000 2.067 9 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 9 A C 1.919 179.503 177.584 -0.000 0.000 1.158 9 A CA 1.847 53.884 52.037 -0.000 0.000 0.661 9 A CB -0.379 18.621 19.000 -0.000 0.000 0.801 9 A HN 1.230 9.380 8.150 -0.000 0.000 0.452 10 L N -1.372 119.851 121.223 -0.000 0.000 2.253 10 L HA 0.345 4.685 4.340 -0.000 0.000 0.205 10 L C 2.373 179.243 176.870 -0.000 0.000 1.078 10 L CA 1.706 56.546 54.840 -0.000 0.000 0.805 10 L CB -0.514 41.545 42.059 -0.000 0.000 0.963 10 L HN 0.200 8.431 8.230 -0.000 0.000 0.459 11 A N -0.259 122.561 122.820 -0.000 0.000 2.067 11 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 11 A C 2.310 179.894 177.584 -0.000 0.000 1.158 11 A CA 1.242 53.279 52.037 -0.000 0.000 0.661 11 A CB -0.818 18.183 19.000 -0.000 0.000 0.801 11 A HN 0.537 8.687 8.150 -0.000 0.000 0.452 12 A N -0.487 122.333 122.820 -0.000 0.000 2.021 12 A HA 0.215 4.535 4.320 -0.000 0.000 0.216 12 A C 1.930 179.514 177.584 -0.000 0.000 1.163 12 A CA 0.903 52.940 52.037 -0.000 0.000 0.676 12 A CB -0.348 18.652 19.000 -0.000 0.000 0.818 12 A HN 0.448 8.598 8.150 -0.000 0.000 0.453 13 L N -0.896 120.327 121.223 -0.000 0.000 2.341 13 L HA 0.067 4.407 4.340 -0.000 0.000 0.214 13 L C 1.995 178.865 176.870 -0.000 0.000 1.115 13 L CA 0.392 55.232 54.840 -0.000 0.000 0.820 13 L CB -0.240 41.819 42.059 -0.000 0.000 0.944 13 L HN 0.295 8.525 8.230 -0.000 0.000 0.452 14 L N -0.170 121.053 121.223 -0.000 0.000 2.492 14 L HA 0.142 4.482 4.340 -0.000 0.000 0.223 14 L C 0.969 177.839 176.870 -0.000 0.000 1.132 14 L CA -0.098 54.742 54.840 -0.000 0.000 0.850 14 L CB -0.010 42.049 42.059 -0.000 0.000 0.966 14 L HN 0.153 8.383 8.230 -0.000 0.000 0.454 15 A N 0.322 123.142 122.820 -0.000 0.000 2.664 15 A HA 0.767 5.087 4.320 -0.000 0.000 0.338 15 A C -0.201 177.383 177.584 -0.000 0.000 1.280 15 A CA 0.080 52.117 52.037 -0.000 0.000 0.809 15 A CB 0.282 19.282 19.000 -0.000 0.000 1.114 15 A HN 0.164 8.314 8.150 -0.000 0.000 0.479 16 A N 0.000 122.820 122.820 -0.000 0.000 2.254 16 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 16 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 16 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 16 A HN 0.000 8.150 8.150 -0.000 0.000 0.486