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 3c8a_1_B DATA FIRST_RESID 500 DATA SEQUENCE RRGL 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 0.978 121.478 120.500 -0.000 0.000 2.115 501 R HA 0.051 4.391 4.340 -0.000 0.000 0.226 501 R C 0.998 177.298 176.300 -0.000 0.000 1.100 501 R CA 1.268 57.368 56.100 -0.000 0.000 0.980 501 R CB -0.032 30.268 30.300 -0.000 0.000 0.875 501 R HN 0.912 9.182 8.270 -0.000 0.000 0.445 502 G N 0.501 109.301 108.800 -0.000 0.000 2.632 502 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.224 502 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.224 502 G C -0.201 174.699 174.900 -0.000 0.000 1.341 502 G CA -0.659 44.441 45.100 -0.000 0.000 0.880 502 G HN 0.095 8.385 8.290 -0.000 0.000 0.566 503 L N 0.000 121.223 121.223 -0.000 0.000 2.949 503 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 503 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 503 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 503 L HN 0.000 8.230 8.230 -0.000 0.000 0.502