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 2cbl_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDGXTPEPA 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 4 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 4 S C 0.000 174.600 174.600 -0.000 0.000 1.055 4 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 D N 1.137 121.537 120.400 -0.000 0.000 2.358 5 D HA 0.463 5.103 4.640 -0.000 0.000 0.244 5 D C 0.779 177.079 176.300 -0.000 0.000 1.163 5 D CA 0.093 54.093 54.000 -0.000 0.000 0.945 5 D CB 0.616 41.416 40.800 -0.000 0.000 1.152 5 D HN 0.576 8.946 8.370 -0.000 0.000 0.451 9 P HA 0.371 4.792 4.420 -0.000 0.000 0.269 9 P C -0.059 177.241 177.300 -0.000 0.000 1.215 9 P CA -0.453 62.647 63.100 -0.000 0.000 0.780 9 P CB 0.254 31.954 31.700 -0.000 0.000 0.898 10 E N 2.086 122.286 120.200 -0.000 0.000 2.459 10 E HA 0.016 4.366 4.350 -0.000 0.000 0.264 10 E C -1.751 174.849 176.600 -0.000 0.000 1.055 10 E CA -0.881 55.519 56.400 -0.000 0.000 0.957 10 E CB -0.369 29.331 29.700 -0.000 0.000 0.952 10 E HN 0.410 8.770 8.360 -0.000 0.000 0.448 11 P HA 0.055 4.475 4.420 -0.000 0.000 0.271 11 P C -0.375 176.925 177.300 -0.000 0.000 1.226 11 P CA -0.037 63.062 63.100 -0.000 0.000 0.765 11 P CB 0.650 32.350 31.700 -0.000 0.000 0.835 12 A N 0.000 122.820 122.820 -0.000 0.000 2.254 12 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 12 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A HN 0.000 8.150 8.150 -0.000 0.000 0.486