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_D 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 1.791 121.705 119.914 -0.000 0.000 2.709 2 V HA 1.030 5.150 4.120 -0.000 0.000 0.308 2 V C -0.068 176.026 176.094 -0.000 0.000 1.062 2 V CA -0.472 61.828 62.300 -0.000 0.000 0.901 2 V CB 2.217 34.040 31.823 -0.000 0.000 1.003 2 V HN 0.967 9.157 8.190 -0.000 0.000 0.425 3 G N 1.655 110.455 108.800 -0.000 0.000 2.690 3 G HA2 0.839 4.799 3.960 -0.000 0.000 0.291 3 G HA3 0.839 4.799 3.960 -0.000 0.000 0.291 3 G C -0.758 174.142 174.900 -0.000 0.000 1.403 3 G CA -0.207 44.893 45.100 -0.000 0.000 0.864 3 G HN 1.154 9.444 8.290 -0.000 0.000 0.480 4 G N -1.609 107.191 108.800 -0.000 0.000 2.698 4 G HA2 0.681 4.641 3.960 -0.000 0.000 0.293 4 G HA3 0.681 4.641 3.960 -0.000 0.000 0.293 4 G C -1.871 173.029 174.900 -0.000 0.000 1.437 4 G CA -0.462 44.638 45.100 -0.000 0.000 0.852 4 G HN 1.206 9.496 8.290 -0.000 0.000 0.499 5 V N 0.245 120.159 119.914 -0.000 0.000 2.686 5 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 5 V C -0.273 175.821 176.094 -0.000 0.000 1.065 5 V CA -0.588 61.712 62.300 -0.000 0.000 0.894 5 V CB 1.380 33.203 31.823 -0.000 0.000 1.004 5 V HN 0.748 8.938 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