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 2d1x_1_Q DATA FIRST_RESID 3 DATA SEQUENCE KRPPPPPPG 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 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.600 176.600 -0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 4 R N 1.268 121.768 120.500 -0.000 0.000 2.893 4 R HA 0.612 4.952 4.340 -0.000 0.000 0.245 4 R C -2.455 173.845 176.300 -0.000 0.000 1.192 4 R CA -1.322 54.778 56.100 -0.000 0.000 1.077 4 R CB 0.194 30.494 30.300 -0.000 0.000 1.253 4 R HN 0.323 8.593 8.270 -0.000 0.000 0.505 5 P HA 0.325 4.745 4.420 -0.000 0.000 0.286 5 P C -2.458 174.842 177.300 -0.000 0.000 1.261 5 P CA -1.326 61.774 63.100 -0.000 0.000 0.821 5 P CB 0.911 32.611 31.700 -0.000 0.000 1.013 6 P HA 0.272 4.692 4.420 -0.000 0.000 0.276 6 P C -2.312 174.988 177.300 -0.000 0.000 1.244 6 P CA -1.233 61.867 63.100 -0.000 0.000 0.801 6 P CB -0.497 31.203 31.700 -0.000 0.000 1.006 7 P HA 0.263 4.683 4.420 -0.000 0.000 0.279 7 P C -2.177 175.123 177.300 -0.000 0.000 1.239 7 P CA -1.182 61.918 63.100 -0.000 0.000 0.789 7 P CB -0.482 31.218 31.700 -0.000 0.000 0.933 8 P HA 0.280 4.700 4.420 -0.000 0.000 0.272 8 P C -2.461 174.839 177.300 -0.000 0.000 1.230 8 P CA -1.229 61.870 63.100 -0.000 0.000 0.788 8 P CB -0.995 30.705 31.700 -0.000 0.000 0.949 9 P HA 0.121 4.541 4.420 -0.000 0.000 0.266 9 P C -1.932 175.368 177.300 -0.000 0.000 1.195 9 P CA -0.515 62.584 63.100 -0.000 0.000 0.768 9 P CB -0.967 30.733 31.700 -0.000 0.000 0.838 10 P HA 0.065 4.485 4.420 -0.000 0.000 0.269 10 P C -0.649 176.651 177.300 -0.000 0.000 1.209 10 P CA -0.006 63.094 63.100 -0.000 0.000 0.776 10 P CB 1.020 32.720 31.700 -0.000 0.000 0.876 11 G N 0.000 108.800 108.800 -0.000 0.000 5.446 11 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 11 G HN 0.000 8.290 8.290 -0.000 0.000 0.925