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_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 1.180 121.094 119.914 -0.000 0.000 2.841 2 V HA 1.064 5.184 4.120 -0.000 0.000 0.310 2 V C -0.149 175.945 176.094 -0.000 0.000 1.090 2 V CA -0.495 61.805 62.300 -0.000 0.000 0.930 2 V CB 2.276 34.099 31.823 -0.000 0.000 1.014 2 V HN 1.035 9.225 8.190 -0.000 0.000 0.425 3 G N 1.314 110.114 108.800 -0.000 0.000 2.632 3 G HA2 0.732 4.692 3.960 -0.000 0.000 0.292 3 G HA3 0.732 4.692 3.960 -0.000 0.000 0.292 3 G C -0.892 174.008 174.900 -0.000 0.000 1.465 3 G CA -0.010 45.090 45.100 -0.000 0.000 0.824 3 G HN 1.145 9.435 8.290 -0.000 0.000 0.509 4 G N -1.232 107.568 108.800 -0.000 0.000 2.706 4 G HA2 0.704 4.664 3.960 -0.000 0.000 0.297 4 G HA3 0.704 4.664 3.960 -0.000 0.000 0.297 4 G C -1.611 173.289 174.900 -0.000 0.000 1.403 4 G CA -0.557 44.543 45.100 -0.000 0.000 0.954 4 G HN 1.220 9.510 8.290 -0.000 0.000 0.500 5 V N 1.471 121.385 119.914 -0.000 0.000 2.525 5 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 5 V C 0.013 176.107 176.094 -0.000 0.000 1.034 5 V CA -0.633 61.667 62.300 -0.000 0.000 0.863 5 V CB 1.223 33.046 31.823 -0.000 0.000 0.999 5 V HN 0.688 8.878 8.190 -0.000 0.000 0.423 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