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 2asu_1_A DATA FIRST_RESID 468 DATA SEQUENCE CGKR 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 468 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 468 C C 0.000 174.990 174.990 -0.000 0.000 1.270 468 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 468 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 469 G N 0.786 109.586 108.800 -0.000 0.000 2.160 469 G HA2 0.440 4.400 3.960 -0.000 0.000 0.244 469 G HA3 0.440 4.400 3.960 -0.000 0.000 0.244 469 G C -0.225 174.675 174.900 -0.000 0.000 1.022 469 G CA 0.908 46.008 45.100 -0.000 0.000 0.741 469 G HN 2.221 10.511 8.290 -0.000 0.000 0.508 470 K N -0.504 119.896 120.400 -0.000 0.000 2.270 470 K HA 0.950 5.270 4.320 -0.000 0.000 0.255 470 K C 0.050 176.650 176.600 -0.000 0.000 0.936 470 K CA 0.031 56.318 56.287 -0.000 0.000 0.809 470 K CB 1.653 34.153 32.500 -0.000 0.000 1.131 470 K HN 0.782 9.032 8.250 -0.000 0.000 0.427 471 R N 0.000 120.500 120.500 -0.000 0.000 2.786 471 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 471 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 471 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 471 R HN 0.000 8.270 8.270 -0.000 0.000 0.535