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 1oeb_1_C DATA FIRST_RESID 2 DATA SEQUENCE APSIDRSTKP PL 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 P HA 0.533 4.953 4.420 -0.000 0.000 0.272 3 P C 0.187 177.487 177.300 -0.000 0.000 1.223 3 P CA -0.183 62.917 63.100 -0.000 0.000 0.784 3 P CB 0.531 32.231 31.700 -0.000 0.000 0.923 4 S N 0.467 116.167 115.700 -0.000 0.000 2.558 4 S HA 0.128 4.598 4.470 -0.000 0.000 0.288 4 S C 0.424 175.025 174.600 -0.000 0.000 1.318 4 S CA -0.069 58.130 58.200 -0.000 0.000 1.056 4 S CB -0.168 63.032 63.200 -0.000 0.000 0.853 4 S HN 0.245 8.555 8.310 -0.000 0.000 0.505 5 I N 2.601 123.171 120.570 -0.000 0.000 2.339 5 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 5 I C -0.400 175.717 176.117 -0.000 0.000 0.994 5 I CA -0.400 60.900 61.300 -0.000 0.000 1.191 5 I CB 1.446 39.446 38.000 -0.000 0.000 1.343 5 I HN 0.433 8.643 8.210 -0.000 0.000 0.458 6 D N 6.254 126.654 120.400 -0.000 0.000 2.464 6 D HA 0.259 4.899 4.640 -0.000 0.000 0.243 6 D C 0.959 177.259 176.300 -0.000 0.000 1.104 6 D CA -0.433 53.567 54.000 -0.000 0.000 0.883 6 D CB 0.926 41.726 40.800 -0.000 0.000 1.050 6 D HN 0.365 8.735 8.370 -0.000 0.000 0.524 7 R N 1.184 121.684 120.500 -0.000 0.000 2.237 7 R HA -0.077 4.263 4.340 -0.000 0.000 0.219 7 R C 1.943 178.243 176.300 -0.000 0.000 1.080 7 R CA 0.959 57.059 56.100 -0.000 0.000 0.995 7 R CB -0.010 30.290 30.300 -0.000 0.000 0.875 7 R HN 0.429 8.699 8.270 -0.000 0.000 0.462 8 S N 0.542 116.242 115.700 -0.000 0.000 2.440 8 S HA -0.130 4.340 4.470 -0.000 0.000 0.238 8 S C 1.862 176.462 174.600 -0.000 0.000 1.010 8 S CA 1.595 59.795 58.200 -0.000 0.000 0.972 8 S CB -0.357 62.843 63.200 -0.000 0.000 0.774 8 S HN 0.416 8.726 8.310 -0.000 0.000 0.501 9 T N -1.705 112.849 114.554 -0.000 0.000 3.107 9 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 9 T C 0.341 175.041 174.700 -0.000 0.000 1.096 9 T CA -0.457 61.643 62.100 -0.000 0.000 1.012 9 T CB -0.357 68.511 68.868 -0.000 0.000 0.977 9 T HN 0.269 8.509 8.240 -0.000 0.000 0.527 10 K N 3.600 124.000 120.400 -0.000 0.000 2.416 10 K HA 0.245 4.565 4.320 -0.000 0.000 0.283 10 K C -1.971 174.629 176.600 -0.000 0.000 1.037 10 K CA -1.233 55.054 56.287 -0.000 0.000 0.995 10 K CB 0.426 32.926 32.500 -0.000 0.000 0.938 10 K HN 0.336 8.586 8.250 -0.000 0.000 0.475 11 P HA 0.288 4.708 4.420 -0.000 0.000 0.278 11 P C -2.610 174.690 177.300 -0.000 0.000 1.266 11 P CA -1.392 61.708 63.100 -0.000 0.000 0.807 11 P CB -0.174 31.526 31.700 -0.000 0.000 1.094 12 P HA 0.109 4.529 4.420 -0.000 0.000 0.269 12 P C -1.004 176.296 177.300 -0.000 0.000 1.209 12 P CA -0.367 62.733 63.100 -0.000 0.000 0.776 12 P CB 0.224 31.924 31.700 -0.000 0.000 0.876 13 L N 0.000 121.223 121.223 -0.000 0.000 2.949 13 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 13 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 13 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 13 L HN 0.000 8.230 8.230 -0.000 0.000 0.502