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 2f6a_1_G DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PXGPRGRTGP XGPXGPXGP 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 14 P HA 0.429 4.849 4.420 -0.000 0.000 0.335 14 P C -0.389 176.911 177.300 -0.000 0.000 1.416 14 P CA -0.216 62.884 63.100 -0.000 0.000 0.828 14 P CB 0.178 31.878 31.700 -0.000 0.000 1.966 15 R N -0.940 119.560 120.500 -0.000 0.000 2.561 15 R HA 0.532 4.872 4.340 -0.000 0.000 0.297 15 R C -0.031 176.269 176.300 -0.000 0.000 0.969 15 R CA -0.715 55.385 56.100 -0.000 0.000 0.879 15 R CB 1.545 31.845 30.300 -0.000 0.000 1.178 15 R HN 0.591 8.861 8.270 -0.000 0.000 0.445 16 G N 2.625 111.425 108.800 -0.000 0.000 2.287 16 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.235 16 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.235 16 G C 0.126 175.026 174.900 -0.000 0.000 1.258 16 G CA -0.329 44.771 45.100 -0.000 0.000 0.884 16 G HN 0.447 8.737 8.290 -0.000 0.000 0.518 17 R N 1.307 121.807 120.500 -0.000 0.000 2.522 17 R HA 0.087 4.427 4.340 -0.000 0.000 0.284 17 R C 1.015 177.315 176.300 -0.000 0.000 1.032 17 R CA -0.057 56.043 56.100 -0.000 0.000 1.049 17 R CB 0.262 30.562 30.300 -0.000 0.000 0.956 17 R HN 0.545 8.815 8.270 -0.000 0.000 0.422 18 T N 1.889 116.443 114.554 -0.000 0.000 2.923 18 T HA -0.009 4.341 4.350 -0.000 0.000 0.304 18 T C 0.894 175.594 174.700 -0.000 0.000 1.044 18 T CA 0.266 62.367 62.100 -0.000 0.000 1.141 18 T CB 0.341 69.209 68.868 -0.000 0.000 1.023 18 T HN 0.684 8.924 8.240 -0.000 0.000 0.533 19 G N 5.562 114.362 108.800 -0.000 0.000 2.630 19 G HA2 0.392 4.352 3.960 -0.000 0.000 0.236 19 G HA3 0.392 4.352 3.960 -0.000 0.000 0.236 19 G C -1.484 173.416 174.900 -0.000 0.000 1.248 19 G CA -1.026 44.074 45.100 -0.000 0.000 0.844 19 G HN 0.826 9.116 8.290 -0.000 0.000 0.588 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000