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 1jyr_1_L DATA FIRST_RESID 1000 DATA SEQUENCE APSXVNVQN 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 1000 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1000 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1000 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1000 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1001 P HA 0.478 4.898 4.420 -0.000 0.000 0.273 1001 P C 0.377 177.677 177.300 -0.000 0.000 1.252 1001 P CA 0.365 63.465 63.100 -0.000 0.000 0.809 1001 P CB 0.325 32.025 31.700 -0.000 0.000 1.017 1005 N N 0.821 119.521 118.700 -0.000 0.000 2.235 1005 N HA 0.167 4.907 4.740 -0.000 0.000 0.209 1005 N C -0.278 175.232 175.510 -0.000 0.000 1.122 1005 N CA 0.174 53.224 53.050 -0.000 0.000 0.845 1005 N CB 1.224 39.712 38.487 -0.000 0.000 1.004 1005 N HN 0.369 8.749 8.380 -0.000 0.000 0.499 1006 V N 2.229 122.143 119.914 -0.000 0.000 2.326 1006 V HA 0.197 4.317 4.120 -0.000 0.000 0.281 1006 V C -0.137 175.957 176.094 -0.000 0.000 1.015 1006 V CA -0.926 61.374 62.300 -0.000 0.000 0.823 1006 V CB 1.169 32.992 31.823 -0.000 0.000 1.009 1006 V HN 0.284 8.474 8.190 -0.000 0.000 0.436 1007 Q N 3.323 123.123 119.800 -0.000 0.000 2.313 1007 Q HA 0.367 4.707 4.340 -0.000 0.000 0.266 1007 Q C -0.024 175.977 176.000 -0.000 0.000 0.989 1007 Q CA -0.375 55.428 55.803 -0.000 0.000 0.890 1007 Q CB 0.727 29.465 28.738 -0.000 0.000 1.200 1007 Q HN 0.850 9.120 8.270 -0.000 0.000 0.396 1008 N N 0.000 118.700 118.700 -0.000 0.000 1.763 1008 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1008 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1008 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 1008 N HN 0.000 8.380 8.380 -0.000 0.000 0.667