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 2okz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGGVV 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 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 1.281 121.195 119.914 -0.000 0.000 2.777 2 V HA 0.972 5.092 4.120 -0.000 0.000 0.306 2 V C -0.329 175.765 176.094 -0.000 0.000 1.112 2 V CA -0.585 61.715 62.300 -0.000 0.000 0.917 2 V CB 2.314 34.137 31.823 -0.000 0.000 1.018 2 V HN 0.978 9.168 8.190 -0.000 0.000 0.426 3 G N 1.678 110.478 108.800 -0.000 0.000 2.571 3 G HA2 0.785 4.745 3.960 -0.000 0.000 0.304 3 G HA3 0.785 4.745 3.960 -0.000 0.000 0.304 3 G C -0.622 174.278 174.900 -0.000 0.000 1.314 3 G CA -0.386 44.714 45.100 -0.000 0.000 0.975 3 G HN 1.127 9.417 8.290 -0.000 0.000 0.485 4 G N -0.866 107.934 108.800 -0.000 0.000 2.701 4 G HA2 0.623 4.583 3.960 -0.000 0.000 0.300 4 G HA3 0.623 4.583 3.960 -0.000 0.000 0.300 4 G C -1.530 173.370 174.900 -0.000 0.000 1.410 4 G CA -0.485 44.615 45.100 -0.000 0.000 1.014 4 G HN 0.933 9.223 8.290 -0.000 0.000 0.509 5 V N 1.629 121.542 119.914 -0.000 0.000 2.638 5 V HA 0.711 4.831 4.120 -0.000 0.000 0.306 5 V C -0.182 175.912 176.094 -0.000 0.000 1.052 5 V CA -0.590 61.711 62.300 -0.000 0.000 0.885 5 V CB 1.424 33.247 31.823 -0.000 0.000 0.999 5 V HN 0.677 8.867 8.190 -0.000 0.000 0.424 6 V N 0.000 119.914 119.914 -0.000 0.000 2.409 6 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 6 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 6 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 6 V HN 0.000 8.190 8.190 -0.000 0.000 0.556