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 2jql_1_B DATA FIRST_RESID 3 DATA SEQUENCE NIXQPXQQST 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 3 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 3 N C 0.000 175.510 175.510 -0.000 0.000 1.280 3 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 3 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 10 Q N 0.351 120.151 119.800 -0.000 0.000 2.256 10 Q HA 0.476 4.816 4.340 -0.000 0.000 0.232 10 Q C -1.438 174.562 176.000 -0.000 0.000 0.965 10 Q CA 0.201 56.004 55.803 -0.000 0.000 0.908 10 Q CB 1.547 30.285 28.738 -0.000 0.000 1.209 10 Q HN 0.338 8.608 8.270 -0.000 0.000 0.489 11 S N -0.362 115.338 115.700 -0.000 0.000 2.715 11 S HA 0.405 4.875 4.470 -0.000 0.000 0.307 11 S C -0.932 173.668 174.600 -0.000 0.000 1.119 11 S CA -0.678 57.522 58.200 -0.000 0.000 0.937 11 S CB 1.261 64.461 63.200 -0.000 0.000 1.150 11 S HN 0.398 8.708 8.310 -0.000 0.000 0.521 12 T N 0.000 114.554 114.554 -0.000 0.000 3.816 12 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 12 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 12 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 12 T HN 0.000 8.240 8.240 -0.000 0.000 0.658