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_G 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 1.417 121.761 120.200 0.241 0.000 2.277 2 E HA 0.409 4.759 4.350 -0.000 0.000 0.274 2 E C -0.674 175.998 176.600 0.121 0.000 1.022 2 E CA -0.488 55.994 56.400 0.136 0.000 0.853 2 E CB 1.586 31.340 29.700 0.089 0.000 1.086 2 E HN 0.482 nan 8.360 nan 0.000 0.397 3 E N 4.319 124.557 120.200 0.063 0.000 2.179 3 E HA 0.375 4.724 4.350 -0.000 0.000 0.275 3 E C -1.088 175.523 176.600 0.019 0.000 0.945 3 E CA -0.607 55.807 56.400 0.023 0.000 0.792 3 E CB 0.962 30.658 29.700 -0.007 0.000 1.125 3 E HN 0.422 nan 8.360 nan 0.000 0.397 4 L N 0.000 121.230 121.223 0.012 0.000 2.949 4 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 4 L CA 0.000 54.846 54.840 0.011 0.000 0.813 4 L CB 0.000 42.069 42.059 0.017 0.000 0.961 4 L HN 0.000 nan 8.230 nan 0.000 0.502