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 2zpn_1_E DATA FIRST_RESID 1 DATA SEQUENCE WEEL 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 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 1 W C 0.000 176.519 176.519 -0.000 0.000 1.175 1 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 1 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 2 E N 1.555 121.919 120.200 0.273 0.000 2.191 2 E HA 0.415 4.776 4.350 0.019 0.000 0.263 2 E C -0.922 175.768 176.600 0.151 0.000 0.881 2 E CA -0.728 55.767 56.400 0.158 0.000 0.757 2 E CB 1.510 31.264 29.700 0.090 0.000 1.147 2 E HN 0.284 nan 8.360 nan 0.000 0.414 3 E N 5.254 125.515 120.200 0.102 0.000 2.180 3 E HA 0.203 4.565 4.350 0.019 0.000 0.283 3 E C -1.109 175.521 176.600 0.051 0.000 1.061 3 E CA -0.172 56.267 56.400 0.065 0.000 0.861 3 E CB 0.402 30.123 29.700 0.035 0.000 1.056 3 E HN 0.490 nan 8.360 nan 0.000 0.407 4 L N 0.000 121.252 121.223 0.049 0.000 2.949 4 L HA 0.000 4.352 4.340 0.019 0.000 0.249 4 L CA 0.000 54.862 54.840 0.037 0.000 0.813 4 L CB 0.000 42.083 42.059 0.040 0.000 0.961 4 L HN 0.000 nan 8.230 nan 0.000 0.502