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 1awt_1_I DATA FIRST_RESID 101 DATA SEQUENCE HAGPIA 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 101 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 101 H C 0.000 175.328 175.328 -0.000 0.000 0.993 101 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 101 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 102 A N 2.896 125.868 122.820 0.253 0.000 2.281 102 A HA 0.922 5.242 4.320 0.000 0.000 0.329 102 A C 0.478 178.142 177.584 0.134 0.000 1.122 102 A CA 0.052 52.176 52.037 0.145 0.000 0.850 102 A CB 1.057 20.098 19.000 0.069 0.000 1.207 102 A HN 1.442 nan 8.150 nan 0.000 0.495 103 G N 0.061 108.902 108.800 0.067 0.000 2.392 103 G HA2 0.365 4.325 3.960 0.000 0.000 0.677 103 G HA3 0.365 4.325 3.960 0.000 0.000 0.677 103 G C -2.814 172.098 174.900 0.021 0.000 1.334 103 G CA -0.275 44.851 45.100 0.043 0.000 0.961 103 G HN 1.087 nan 8.290 nan 0.000 0.616 104 P HA 0.805 nan 4.420 nan 0.000 0.283 104 P C -0.222 177.076 177.300 -0.003 0.000 1.271 104 P CA -0.761 62.342 63.100 0.004 0.000 0.841 104 P CB 1.496 33.199 31.700 0.005 0.000 1.122 105 I N -2.588 117.979 120.570 -0.006 0.000 2.828 105 I HA 0.748 4.918 4.170 0.000 0.000 0.302 105 I C -0.170 175.942 176.117 -0.008 0.000 1.101 105 I CA -1.413 59.880 61.300 -0.011 0.000 1.031 105 I CB 1.956 39.945 38.000 -0.017 0.000 1.231 105 I HN 0.423 nan 8.210 nan 0.000 0.427 106 A N 0.000 122.814 122.820 -0.009 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 106 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486