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 3fiv_1_I DATA FIRST_RESID 203 DATA SEQUENCE VLAE 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 203 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 203 V C 0.000 176.094 176.094 -0.000 0.000 1.182 203 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 203 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 204 L N 2.144 123.367 121.223 -0.000 0.000 2.912 204 L HA 0.595 4.935 4.340 -0.000 0.000 0.246 204 L C 1.492 178.362 176.870 -0.000 0.000 1.371 204 L CA 0.800 55.640 54.840 -0.000 0.000 1.196 204 L CB -0.379 41.680 42.059 -0.000 0.000 1.596 204 L HN 0.765 8.995 8.230 -0.000 0.000 0.429 205 A N 0.616 123.436 122.820 -0.000 0.000 2.386 205 A HA 0.453 4.773 4.320 -0.000 0.000 0.248 205 A C 0.284 177.868 177.584 -0.000 0.000 1.082 205 A CA 0.015 52.052 52.037 -0.000 0.000 0.789 205 A CB 1.011 20.011 19.000 -0.000 0.000 1.025 205 A HN 0.398 8.548 8.150 -0.000 0.000 0.490 206 E N 0.000 120.200 120.200 -0.000 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 206 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 206 E HN 0.000 8.360 8.360 -0.000 0.000 0.440