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 2x6m_1_B DATA FIRST_RESID 135 DATA SEQUENCE DYEPEA 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 135 D HA 0.000 nan 4.640 nan 0.000 0.175 135 D C 0.000 176.078 176.300 -0.370 0.000 2.045 135 D CA 0.000 53.838 54.000 -0.271 0.000 0.868 135 D CB 0.000 40.708 40.800 -0.154 0.000 0.688 136 Y N 1.947 122.247 120.300 -0.000 0.000 2.919 136 Y HA 0.319 4.869 4.550 -0.000 0.000 0.341 136 Y C 0.463 176.363 175.900 -0.000 0.000 1.045 136 Y CA -0.883 57.217 58.100 -0.000 0.000 1.218 136 Y CB 0.863 39.323 38.460 -0.000 0.000 1.137 136 Y HN 0.303 nan 8.280 nan 0.000 0.577 137 E N 4.819 125.099 120.200 0.133 0.000 2.289 137 E HA 0.263 4.613 4.350 0.000 0.000 0.278 137 E C -2.075 174.568 176.600 0.072 0.000 1.032 137 E CA -1.820 54.627 56.400 0.079 0.000 0.854 137 E CB 0.843 30.568 29.700 0.043 0.000 1.046 137 E HN 0.307 nan 8.360 nan 0.000 0.409 138 P HA 0.068 nan 4.420 nan 0.000 0.272 138 P C -0.734 176.583 177.300 0.027 0.000 1.230 138 P CA -0.255 62.866 63.100 0.035 0.000 0.788 138 P CB 0.617 32.332 31.700 0.025 0.000 0.949 139 E N 0.126 120.339 120.200 0.021 0.000 2.437 139 E HA 0.217 4.567 4.350 0.000 0.000 0.263 139 E C 0.495 177.103 176.600 0.013 0.000 1.030 139 E CA 0.107 56.516 56.400 0.016 0.000 0.934 139 E CB 0.343 30.050 29.700 0.012 0.000 0.943 139 E HN 0.560 nan 8.360 nan 0.000 0.444 140 A N 0.000 122.827 122.820 0.011 0.000 2.254 140 A HA 0.000 4.320 4.320 0.000 0.000 0.244 140 A CA 0.000 52.042 52.037 0.009 0.000 0.836 140 A CB 0.000 19.005 19.000 0.008 0.000 0.831 140 A HN 0.000 nan 8.150 nan 0.000 0.486