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 3c89_1_B DATA FIRST_RESID 500 DATA SEQUENCE RRGM 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 500 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 500 R C 0.000 176.300 176.300 -0.000 0.000 0.893 500 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 500 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 501 R N 1.019 121.519 120.500 -0.000 0.000 2.075 501 R HA 0.037 4.377 4.340 -0.000 0.000 0.232 501 R C 1.026 177.326 176.300 -0.000 0.000 1.126 501 R CA 1.643 57.743 56.100 -0.000 0.000 0.963 501 R CB -0.216 30.084 30.300 -0.000 0.000 0.858 501 R HN 0.953 9.223 8.270 -0.000 0.000 0.435 502 G N 0.265 109.065 108.800 -0.000 0.000 2.660 502 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 502 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 502 G C 0.081 174.981 174.900 -0.000 0.000 1.345 502 G CA -0.337 44.764 45.100 -0.000 0.000 0.877 502 G HN -0.022 8.268 8.290 -0.000 0.000 0.549 503 M N 0.000 119.600 119.600 -0.000 0.000 2.572 503 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 503 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 503 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 503 M HN 0.000 8.290 8.290 -0.000 0.000 0.411