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 1qsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PXGPXGPXGP XGEKGPXGPX GPXGPXGPXG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 13 E N 0.146 120.346 120.200 -0.000 0.000 2.390 13 E HA 0.382 4.732 4.350 -0.000 0.000 0.261 13 E C 0.165 176.765 176.600 -0.000 0.000 1.076 13 E CA -0.581 55.819 56.400 -0.000 0.000 0.905 13 E CB 1.381 31.081 29.700 -0.000 0.000 0.984 13 E HN 0.503 8.863 8.360 -0.000 0.000 0.427 14 K N 1.408 121.808 120.400 -0.000 0.000 2.436 14 K HA 0.087 4.407 4.320 -0.000 0.000 0.275 14 K C 0.306 176.906 176.600 -0.000 0.000 0.999 14 K CA 0.217 56.504 56.287 -0.000 0.000 0.980 14 K CB 0.418 32.918 32.500 -0.000 0.000 0.919 14 K HN 0.674 8.924 8.250 -0.000 0.000 0.484 15 G N 3.698 112.498 108.800 -0.000 0.000 2.667 15 G HA2 0.160 4.120 3.960 -0.000 0.000 0.250 15 G HA3 0.160 4.120 3.960 -0.000 0.000 0.250 15 G C -1.844 173.056 174.900 -0.000 0.000 1.212 15 G CA -0.976 44.124 45.100 -0.000 0.000 0.874 15 G HN 0.636 8.926 8.290 -0.000 0.000 0.561 30 G N 0.000 108.800 108.800 -0.000 0.000 5.446 30 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 30 G HN 0.000 8.290 8.290 -0.000 0.000 0.925