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 3c8b_1_B DATA FIRST_RESID 500 DATA SEQUENCE RRGI 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 1.021 121.521 120.500 -0.000 0.000 2.115 501 R HA 0.058 4.398 4.340 -0.000 0.000 0.230 501 R C 1.000 177.300 176.300 -0.000 0.000 1.111 501 R CA 1.092 57.192 56.100 -0.000 0.000 0.976 501 R CB -0.066 30.234 30.300 -0.000 0.000 0.870 501 R HN 0.900 9.170 8.270 -0.000 0.000 0.445 502 G N 1.218 110.018 108.800 -0.000 0.000 2.725 502 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 502 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 502 G C 0.049 174.949 174.900 -0.000 0.000 1.357 502 G CA -0.211 44.889 45.100 -0.000 0.000 0.866 502 G HN 0.330 8.620 8.290 -0.000 0.000 0.548 503 I N 0.000 120.570 120.570 -0.000 0.000 2.984 503 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 503 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 503 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 503 I HN 0.000 8.210 8.210 -0.000 0.000 0.494