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_E DATA FIRST_RESID -1 DATA SEQUENCE SHMAEI 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 0.000 174.496 174.600 -0.173 0.000 1.055 -1 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 H N 1.096 120.166 119.070 -0.000 0.000 2.670 0 H HA 0.533 5.089 4.556 -0.000 0.000 0.361 0 H C -0.542 174.786 175.328 -0.000 0.000 1.169 0 H CA -0.479 55.569 56.048 -0.000 0.000 1.198 0 H CB 1.416 31.178 29.762 -0.000 0.000 1.700 0 H HN 0.384 nan 8.280 nan 0.000 0.542 1 M N 1.709 121.396 119.600 0.146 0.000 2.268 1 M HA 0.293 4.773 4.480 -0.000 0.000 0.349 1 M C -0.014 176.330 176.300 0.073 0.000 1.485 1 M CA 0.247 55.594 55.300 0.079 0.000 1.094 1 M CB 0.328 32.967 32.600 0.066 0.000 1.843 1 M HN 0.450 nan 8.290 nan 0.000 0.460 2 A N 3.516 126.365 122.820 0.048 0.000 2.422 2 A HA 0.614 4.934 4.320 -0.000 0.000 0.302 2 A C -0.468 177.130 177.584 0.022 0.000 1.041 2 A CA -0.902 51.156 52.037 0.035 0.000 0.708 2 A CB 1.225 20.247 19.000 0.036 0.000 1.257 2 A HN 0.859 nan 8.150 nan 0.000 0.414 3 E N 2.211 122.421 120.200 0.016 0.000 3.099 3 E HA 0.699 5.049 4.350 -0.000 0.000 0.259 3 E C 0.211 176.817 176.600 0.010 0.000 1.274 3 E CA -0.688 55.719 56.400 0.012 0.000 1.111 3 E CB 0.617 30.322 29.700 0.009 0.000 1.327 3 E HN 0.775 nan 8.360 nan 0.000 0.652 4 I N 0.000 120.574 120.570 0.007 0.000 2.984 4 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 4 I CA 0.000 61.304 61.300 0.006 0.000 1.566 4 I CB 0.000 38.003 38.000 0.005 0.000 1.214 4 I HN 0.000 nan 8.210 nan 0.000 0.494