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 3e0m_1_G DATA FIRST_RESID -1 DATA SEQUENCE SHMA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.644 174.600 0.074 0.000 1.055 -1 S CA 0.000 58.253 58.200 0.088 0.000 1.107 -1 S CB 0.000 63.240 63.200 0.067 0.000 0.593 0 H N 0.675 119.745 119.070 -0.000 0.000 2.517 0 H HA 0.636 5.192 4.556 -0.000 0.000 0.346 0 H C -0.093 175.235 175.328 -0.000 0.000 1.222 0 H CA -0.269 55.779 56.048 -0.000 0.000 1.314 0 H CB 0.715 30.477 29.762 -0.000 0.000 1.609 0 H HN 0.463 nan 8.280 nan 0.000 0.571 1 M N 1.173 120.810 119.600 0.061 0.000 2.235 1 M HA 0.491 4.971 4.480 0.000 0.000 0.351 1 M C -0.104 176.235 176.300 0.064 0.000 1.178 1 M CA -0.045 55.276 55.300 0.036 0.000 1.143 1 M CB 1.047 33.651 32.600 0.007 0.000 1.530 1 M HN 0.645 nan 8.290 nan 0.000 0.461 2 A N 0.000 122.844 122.820 0.040 0.000 2.254 2 A HA 0.000 4.320 4.320 0.000 0.000 0.244 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.021 19.000 0.034 0.000 0.831 2 A HN 0.000 nan 8.150 nan 0.000 0.486