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_F 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 2.386 122.725 120.200 0.233 0.000 2.166 2 E HA 0.334 4.684 4.350 0.001 0.000 0.275 2 E C -0.513 176.175 176.600 0.146 0.000 0.941 2 E CA -0.753 55.732 56.400 0.141 0.000 0.784 2 E CB 1.526 31.269 29.700 0.073 0.000 1.115 2 E HN 0.367 8.727 8.360 0.000 0.000 0.399 3 E N 5.037 125.298 120.200 0.102 0.000 2.180 3 E HA 0.191 4.541 4.350 0.001 0.000 0.283 3 E C -1.032 175.601 176.600 0.054 0.000 1.061 3 E CA -0.226 56.217 56.400 0.072 0.000 0.861 3 E CB 0.508 30.237 29.700 0.048 0.000 1.056 3 E HN 0.446 8.806 8.360 0.000 0.000 0.407 4 L N 0.000 121.254 121.223 0.051 0.000 2.949 4 L HA 0.000 4.340 4.340 0.001 0.000 0.249 4 L CA 0.000 54.863 54.840 0.038 0.000 0.813 4 L CB 0.000 42.084 42.059 0.041 0.000 0.961 4 L HN 0.000 8.230 8.230 0.000 0.000 0.502