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 2e3k_1_Q DATA FIRST_RESID 1 DATA SEQUENCE SGRGXGGKGL GXGGA 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 2 G N 1.461 110.261 108.800 -0.000 0.000 3.152 2 G HA2 0.364 4.324 3.960 -0.000 0.000 0.157 2 G HA3 0.364 4.324 3.960 -0.000 0.000 0.157 2 G C 0.437 175.337 174.900 -0.000 0.000 1.786 2 G CA 0.858 45.958 45.100 -0.000 0.000 1.055 2 G HN 0.645 8.935 8.290 -0.000 0.000 0.528 3 R N -1.045 119.455 120.500 -0.000 0.000 2.344 3 R HA 0.398 4.738 4.340 -0.000 0.000 0.209 3 R C 0.857 177.157 176.300 -0.000 0.000 0.886 3 R CA 0.154 56.254 56.100 -0.000 0.000 1.040 3 R CB -0.347 29.953 30.300 -0.000 0.000 1.114 3 R HN 0.647 8.917 8.270 -0.000 0.000 0.547 7 G N 0.706 109.506 108.800 -0.000 0.000 3.609 7 G HA2 0.309 4.269 3.960 -0.000 0.000 0.280 7 G HA3 0.309 4.269 3.960 -0.000 0.000 0.280 7 G C 0.463 175.363 174.900 -0.000 0.000 1.155 7 G CA -0.154 44.946 45.100 -0.000 0.000 0.876 7 G HN 0.351 8.641 8.290 -0.000 0.000 0.535 8 K N 0.919 121.319 120.400 -0.000 0.000 2.466 8 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 8 K C 1.428 178.028 176.600 -0.000 0.000 1.048 8 K CA 0.887 57.173 56.287 -0.000 0.000 1.088 8 K CB -0.180 32.320 32.500 -0.000 0.000 0.884 8 K HN 0.382 8.632 8.250 -0.000 0.000 0.478 9 G N 3.035 111.835 108.800 -0.000 0.000 2.175 9 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.265 9 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.265 9 G C -0.108 174.792 174.900 -0.000 0.000 0.979 9 G CA 0.316 45.416 45.100 -0.000 0.000 0.663 9 G HN 0.478 8.768 8.290 -0.000 0.000 0.533 10 L N 0.439 121.662 121.223 -0.000 0.000 2.453 10 L HA 0.693 5.033 4.340 -0.000 0.000 0.261 10 L C 1.330 178.200 176.870 -0.000 0.000 1.179 10 L CA 1.483 56.323 54.840 -0.000 0.000 0.813 10 L CB 0.708 42.767 42.059 -0.000 0.000 1.110 10 L HN 1.568 9.798 8.230 -0.000 0.000 0.466 14 G N -1.021 107.779 108.800 -0.000 0.000 2.467 14 G HA2 0.491 4.450 3.960 -0.000 0.000 0.242 14 G HA3 0.491 4.450 3.960 -0.000 0.000 0.242 14 G C 0.996 175.896 174.900 -0.000 0.000 1.127 14 G CA 1.001 46.101 45.100 -0.000 0.000 0.924 14 G HN 2.902 11.192 8.290 -0.000 0.000 0.499 15 A N 0.000 122.820 122.820 -0.000 0.000 0.000 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.000