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_C 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 1.042 120.956 119.914 -0.000 0.000 2.686 2 V HA 1.009 5.129 4.120 -0.000 0.000 0.306 2 V C -0.184 175.910 176.094 -0.000 0.000 1.065 2 V CA -0.405 61.895 62.300 -0.000 0.000 0.894 2 V CB 2.259 34.083 31.823 -0.000 0.000 1.004 2 V HN 1.034 9.224 8.190 -0.000 0.000 0.424 3 G N 1.657 110.457 108.800 -0.000 0.000 2.696 3 G HA2 0.823 4.783 3.960 -0.000 0.000 0.295 3 G HA3 0.823 4.783 3.960 -0.000 0.000 0.295 3 G C -0.730 174.170 174.900 -0.000 0.000 1.398 3 G CA -0.156 44.944 45.100 -0.000 0.000 0.920 3 G HN 1.164 9.454 8.290 -0.000 0.000 0.492 4 G N -1.397 107.403 108.800 -0.000 0.000 2.698 4 G HA2 0.714 4.674 3.960 -0.000 0.000 0.293 4 G HA3 0.714 4.674 3.960 -0.000 0.000 0.293 4 G C -1.818 173.082 174.900 -0.000 0.000 1.437 4 G CA -0.463 44.637 45.100 -0.000 0.000 0.852 4 G HN 1.262 9.552 8.290 -0.000 0.000 0.499 5 V N -0.104 119.810 119.914 -0.000 0.000 2.808 5 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 5 V C -0.358 175.736 176.094 -0.000 0.000 1.099 5 V CA -0.619 61.681 62.300 -0.000 0.000 0.920 5 V CB 1.410 33.233 31.823 -0.000 0.000 1.014 5 V HN 0.798 8.988 8.190 -0.000 0.000 0.425 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