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 2ona_1_B 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 2.506 122.420 119.914 -0.000 0.000 2.760 2 V HA 1.013 5.133 4.120 -0.000 0.000 0.309 2 V C -0.031 176.063 176.094 -0.000 0.000 1.077 2 V CA -0.572 61.728 62.300 -0.000 0.000 0.910 2 V CB 2.154 33.977 31.823 -0.000 0.000 1.008 2 V HN 0.914 9.104 8.190 -0.000 0.000 0.424 3 G N 1.190 109.990 108.800 -0.000 0.000 2.701 3 G HA2 0.801 4.761 3.960 -0.000 0.000 0.300 3 G HA3 0.801 4.761 3.960 -0.000 0.000 0.300 3 G C -0.621 174.279 174.900 -0.000 0.000 1.410 3 G CA -0.112 44.988 45.100 -0.000 0.000 1.014 3 G HN 1.207 9.497 8.290 -0.000 0.000 0.509 4 G N -1.049 107.751 108.800 -0.000 0.000 2.677 4 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 4 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 4 G C -1.762 173.138 174.900 -0.000 0.000 1.435 4 G CA -0.505 44.595 45.100 -0.000 0.000 0.826 4 G HN 1.227 9.517 8.290 -0.000 0.000 0.491 5 V N 0.019 119.933 119.914 -0.000 0.000 2.623 5 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 5 V C -0.262 175.832 176.094 -0.000 0.000 1.054 5 V CA -0.625 61.675 62.300 -0.000 0.000 0.882 5 V CB 1.112 32.935 31.823 -0.000 0.000 1.002 5 V HN 0.749 8.939 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