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 2kq0_1_B DATA FIRST_RESID 112 DATA SEQUENCE TAPPEYMEA 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 112 T HA 0.000 4.354 4.350 0.007 0.000 0.228 112 T C 0.000 174.705 174.700 0.009 0.000 1.109 112 T CA 0.000 62.104 62.100 0.007 0.000 1.349 112 T CB 0.000 68.871 68.868 0.005 0.000 0.612 113 A N 1.810 124.635 122.820 0.009 0.000 1.736 113 A HA -0.017 4.309 4.320 0.010 0.000 0.241 113 A C -2.285 175.308 177.584 0.015 0.000 1.265 113 A CA -0.574 51.469 52.037 0.011 0.000 0.638 113 A CB -0.759 18.247 19.000 0.010 0.000 1.317 113 A HN -0.074 8.080 8.150 0.008 0.000 0.231 114 P HA 0.317 4.752 4.420 0.026 0.000 0.281 114 P C -2.357 174.963 177.300 0.033 0.000 1.252 114 P CA -1.468 61.646 63.100 0.025 0.000 0.778 114 P CB 0.531 32.244 31.700 0.021 0.000 0.895 115 P HA 0.166 4.607 4.420 0.035 0.000 0.280 115 P C -1.161 176.183 177.300 0.074 0.000 1.244 115 P CA -0.294 62.837 63.100 0.051 0.000 0.784 115 P CB 0.570 32.305 31.700 0.059 0.000 0.913 116 E N 2.696 122.929 120.200 0.054 0.000 2.384 116 E HA -0.139 4.260 4.350 0.082 0.000 0.266 116 E C -0.961 175.692 176.600 0.088 0.000 1.012 116 E CA 0.561 57.001 56.400 0.066 0.000 0.901 116 E CB 0.360 30.080 29.700 0.033 0.000 0.967 116 E HN 0.292 8.672 8.360 0.034 0.000 0.435 117 Y N 4.774 125.074 120.300 -0.000 0.000 2.328 117 Y HA 0.210 4.760 4.550 -0.000 0.000 0.337 117 Y C -0.801 175.099 175.900 -0.000 0.000 1.008 117 Y CA -0.447 57.653 58.100 -0.000 0.000 1.129 117 Y CB 0.667 39.127 38.460 -0.000 0.000 1.185 117 Y HN 0.074 8.470 8.280 0.194 0.000 0.476 118 M N 8.512 127.795 119.600 -0.528 0.000 2.400 118 M HA 0.090 4.430 4.480 -0.233 0.000 0.192 118 M C -2.127 173.895 176.300 -0.463 0.000 0.977 118 M CA 0.150 55.233 55.300 -0.361 0.000 0.965 118 M CB 1.296 33.817 32.600 -0.131 0.000 2.816 118 M HN 0.331 8.207 8.290 -0.690 0.000 0.413 119 E N 4.805 124.648 120.200 -0.596 0.000 2.235 119 E HA 0.424 4.613 4.350 -0.269 0.000 0.252 119 E C -1.722 174.810 176.600 -0.113 0.000 0.886 119 E CA -0.092 56.093 56.400 -0.358 0.000 0.767 119 E CB 1.866 31.305 29.700 -0.435 0.000 1.205 119 E HN 0.253 8.227 8.360 -0.644 0.000 0.421 120 A N 0.000 122.777 122.820 -0.072 0.000 2.254 120 A HA 0.000 4.323 4.320 0.006 0.000 0.244 120 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 120 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 120 A HN 0.000 8.096 8.150 -0.091 0.000 0.486