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 2x4x_1_F DATA FIRST_RESID 28 DATA SEQUENCE SAPATGGVXK P 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 28 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 28 S C 0.000 174.600 174.600 -0.000 0.000 1.055 28 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 28 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 29 A N 2.098 124.918 122.820 -0.000 0.000 2.566 29 A HA 0.536 4.856 4.320 -0.000 0.000 0.245 29 A C -2.067 175.517 177.584 -0.000 0.000 1.056 29 A CA -0.299 51.738 52.037 -0.000 0.000 0.757 29 A CB -1.509 17.491 19.000 -0.000 0.000 0.979 29 A HN 0.560 8.710 8.150 -0.000 0.000 0.508 30 P HA 0.347 4.767 4.420 -0.000 0.000 0.266 30 P C 0.162 177.462 177.300 -0.000 0.000 1.195 30 P CA 0.233 63.333 63.100 -0.000 0.000 0.768 30 P CB 0.527 32.227 31.700 -0.000 0.000 0.838 31 A N 2.375 125.195 122.820 -0.000 0.000 2.425 31 A HA 0.516 4.836 4.320 -0.000 0.000 0.242 31 A C 0.622 178.206 177.584 -0.000 0.000 1.077 31 A CA 0.236 52.273 52.037 -0.000 0.000 0.781 31 A CB -0.264 18.736 19.000 -0.000 0.000 1.020 31 A HN 0.670 8.820 8.150 -0.000 0.000 0.494 32 T N -1.941 112.613 114.554 -0.000 0.000 2.916 32 T HA 0.644 4.994 4.350 -0.000 0.000 0.292 32 T C 0.281 174.981 174.700 -0.000 0.000 1.064 32 T CA -0.038 62.062 62.100 -0.000 0.000 1.011 32 T CB 1.850 70.719 68.868 -0.000 0.000 1.152 32 T HN 1.214 9.454 8.240 -0.000 0.000 0.510 33 G N -0.450 108.350 108.800 -0.000 0.000 4.098 33 G HA2 0.574 4.534 3.960 -0.000 0.000 0.300 33 G HA3 0.574 4.534 3.960 -0.000 0.000 0.300 33 G C 0.826 175.726 174.900 -0.000 0.000 1.187 33 G CA 0.013 45.113 45.100 -0.000 0.000 0.964 33 G HN 1.494 9.784 8.290 -0.000 0.000 0.559 34 G N -0.525 108.275 108.800 -0.000 0.000 2.749 34 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.242 34 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.242 34 G C 0.330 175.230 174.900 -0.000 0.000 1.364 34 G CA -0.408 44.692 45.100 -0.000 0.000 0.888 34 G HN 0.851 9.141 8.290 -0.000 0.000 0.566 38 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 38 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 38 P CB 0.000 31.700 31.700 -0.000 0.000 0.000