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 3bzi_1_E DATA FIRST_RESID 1 DATA SEQUENCE LLCSXPN 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 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1 L C 0.000 176.870 176.870 -0.000 0.000 1.165 1 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 2 L N 0.413 121.636 121.223 -0.000 0.000 2.346 2 L HA 0.921 5.261 4.340 -0.000 0.000 0.274 2 L C -0.809 176.061 176.870 -0.000 0.000 1.007 2 L CA 0.091 54.931 54.840 -0.000 0.000 0.818 2 L CB 1.933 43.992 42.059 -0.000 0.000 1.284 2 L HN 0.892 9.122 8.230 -0.000 0.000 0.424 3 C N 0.217 119.517 119.300 -0.000 0.000 2.898 3 C HA 0.702 5.162 4.460 -0.000 0.000 0.304 3 C C 0.401 175.391 174.990 -0.000 0.000 1.237 3 C CA -0.966 58.052 59.018 -0.000 0.000 1.529 3 C CB 2.004 29.744 27.740 -0.000 0.000 2.021 3 C HN 0.946 9.176 8.230 -0.000 0.000 0.474 7 N N 0.000 118.700 118.700 -0.000 0.000 1.763 7 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 7 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 7 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 7 N HN 0.000 8.380 8.380 -0.000 0.000 0.667