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 1ny2_1_4 DATA FIRST_RESID 380 DATA SEQUENCE RPPG 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 380 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 380 R C 0.000 176.300 176.300 -0.000 0.000 0.893 380 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 380 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 381 P HA 0.375 4.795 4.420 -0.000 0.000 0.281 381 P C -1.979 175.321 177.300 -0.000 0.000 1.252 381 P CA -0.833 62.267 63.100 -0.000 0.000 0.778 381 P CB 0.447 32.147 31.700 -0.000 0.000 0.895 382 P HA 0.285 4.705 4.420 -0.000 0.000 0.277 382 P C -0.561 176.739 177.300 -0.000 0.000 1.240 382 P CA -0.274 62.826 63.100 -0.000 0.000 0.798 382 P CB 1.666 33.366 31.700 -0.000 0.000 0.979 383 G N 0.000 108.800 108.800 -0.000 0.000 5.446 383 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 383 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 383 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 383 G HN 0.000 8.290 8.290 -0.000 0.000 0.925