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 1lck_1_B DATA FIRST_RESID 502 DATA SEQUENCE EGQXQPQPA 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 502 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 502 E C 0.000 176.600 176.600 -0.000 0.000 1.382 502 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 502 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 503 G N 3.219 112.019 108.800 -0.000 0.000 3.413 503 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.556 503 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.556 503 G C -0.569 174.331 174.900 -0.000 0.000 0.870 503 G CA 1.090 46.190 45.100 -0.000 0.000 0.729 503 G HN 0.187 8.477 8.290 -0.000 0.000 0.428 507 P HA 0.486 4.906 4.420 -0.000 0.000 0.304 507 P C -1.324 175.976 177.300 -0.000 0.000 1.435 507 P CA -0.716 62.384 63.100 -0.000 0.000 1.011 507 P CB 1.192 32.892 31.700 -0.000 0.000 0.994 508 Q N 3.821 123.621 119.800 -0.000 0.000 3.359 508 Q HA -0.101 4.239 4.340 -0.000 0.000 0.378 508 Q C -1.069 174.931 176.000 -0.000 0.000 1.043 508 Q CA 0.237 56.040 55.803 -0.000 0.000 1.248 508 Q CB -0.052 28.686 28.738 -0.000 0.000 0.987 508 Q HN 0.383 8.653 8.270 -0.000 0.000 0.436 509 P HA -0.167 4.253 4.420 -0.000 0.000 0.222 509 P C -0.315 176.985 177.300 -0.000 0.000 1.142 509 P CA 1.383 64.483 63.100 -0.000 0.000 0.788 509 P CB 0.371 32.071 31.700 -0.000 0.000 0.767 510 A N 0.000 122.820 122.820 -0.000 0.000 2.254 510 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 510 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 510 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 510 A HN 0.000 8.150 8.150 -0.000 0.000 0.486