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 3ghb_1_Q DATA FIRST_RESID 305 DATA SEQUENCE KGVRIXXGPG Q 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 305 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 305 K C 0.000 176.600 176.600 -0.000 0.000 0.988 305 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 305 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 306 G N 0.790 109.590 108.800 -0.000 0.000 2.473 306 G HA2 0.562 4.522 3.960 -0.000 0.000 0.321 306 G HA3 0.562 4.522 3.960 -0.000 0.000 0.321 306 G C -1.167 173.733 174.900 -0.000 0.000 1.200 306 G CA -0.357 44.743 45.100 -0.000 0.000 0.963 306 G HN -0.092 8.198 8.290 -0.000 0.000 0.483 307 V N 1.592 121.506 119.914 -0.000 0.000 2.350 307 V HA 0.408 4.528 4.120 -0.000 0.000 0.285 307 V C -0.239 175.855 176.094 -0.000 0.000 1.014 307 V CA -0.900 61.400 62.300 -0.000 0.000 0.831 307 V CB 1.186 33.009 31.823 -0.000 0.000 1.000 307 V HN 0.626 8.816 8.190 -0.000 0.000 0.433 308 R N 4.707 125.207 120.500 -0.000 0.000 2.221 308 R HA 0.597 4.937 4.340 -0.000 0.000 0.327 308 R C -0.315 175.985 176.300 -0.000 0.000 1.033 308 R CA -0.188 55.912 56.100 -0.000 0.000 0.887 308 R CB 0.475 30.775 30.300 -0.000 0.000 1.057 308 R HN 0.495 8.765 8.270 -0.000 0.000 0.455 313 P HA 0.409 4.829 4.420 -0.000 0.000 0.271 313 P C 0.874 178.174 177.300 -0.000 0.000 1.220 313 P CA 1.334 64.434 63.100 -0.000 0.000 0.768 313 P CB 1.199 32.899 31.700 -0.000 0.000 0.848 314 G N 2.248 111.048 108.800 -0.000 0.000 2.254 314 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 314 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 314 G C 0.108 175.008 174.900 -0.000 0.000 1.003 314 G CA -0.101 44.999 45.100 -0.000 0.000 0.622 314 G HN 0.594 8.884 8.290 -0.000 0.000 0.507 315 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 315 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 315 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 315 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 315 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000