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 1dsr_1_A DATA FIRST_RESID 5 DATA SEQUENCE TXXTFXXTXG LA 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 5 T HA 0.000 4.363 4.350 0.021 0.000 0.228 5 T C 0.000 174.719 174.700 0.032 0.000 1.109 5 T CA 0.000 62.113 62.100 0.022 0.000 1.349 5 T CB 0.000 68.878 68.868 0.016 0.000 0.612 15 L N -0.601 120.558 121.223 -0.106 0.000 3.546 15 L HA -0.249 4.039 4.340 -0.087 0.000 0.668 15 L C 0.212 177.001 176.870 -0.135 0.000 1.139 15 L CA -0.413 54.368 54.840 -0.097 0.000 1.122 15 L CB -1.836 40.186 42.059 -0.061 0.000 1.545 15 L HN -0.008 8.171 8.230 -0.085 0.000 0.851 16 A N 0.000 122.717 122.820 -0.172 0.000 2.254 16 A HA 0.000 4.213 4.320 -0.179 0.000 0.244 16 A CA 0.000 51.896 52.037 -0.234 0.000 0.836 16 A CB 0.000 18.905 19.000 -0.158 0.000 0.831 16 A HN 0.000 8.058 8.150 -0.153 0.000 0.486