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 3fod_1_A DATA FIRST_RESID 1 DATA SEQUENCE AILSST 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 I N 2.652 123.222 120.570 -0.000 0.000 2.465 2 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 2 I C -0.923 175.194 176.117 -0.000 0.000 1.014 2 I CA -0.824 60.475 61.300 -0.000 0.000 1.093 2 I CB 1.902 39.902 38.000 -0.000 0.000 1.267 2 I HN 0.593 8.803 8.210 -0.000 0.000 0.431 3 L N 5.601 126.824 121.223 -0.000 0.000 2.376 3 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 3 L C -1.026 175.844 176.870 -0.000 0.000 0.987 3 L CA 0.044 54.884 54.840 -0.000 0.000 0.828 3 L CB 1.725 43.784 42.059 -0.000 0.000 1.249 3 L HN 0.642 8.872 8.230 -0.000 0.000 0.409 4 S N 3.433 119.133 115.700 -0.000 0.000 2.502 4 S HA 0.635 5.105 4.470 -0.000 0.000 0.304 4 S C -0.901 173.699 174.600 -0.000 0.000 1.097 4 S CA -0.278 57.922 58.200 -0.000 0.000 1.045 4 S CB 1.369 64.569 63.200 -0.000 0.000 1.019 4 S HN 0.726 9.036 8.310 -0.000 0.000 0.481 5 S N 3.225 118.925 115.700 -0.000 0.000 2.605 5 S HA 0.783 5.253 4.470 -0.000 0.000 0.308 5 S C -0.396 174.204 174.600 -0.000 0.000 1.113 5 S CA -0.380 57.820 58.200 -0.000 0.000 1.049 5 S CB 0.904 64.104 63.200 -0.000 0.000 1.001 5 S HN 0.973 9.283 8.310 -0.000 0.000 0.480 6 T N 0.000 114.554 114.554 -0.000 0.000 3.816 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 T HN 0.000 8.240 8.240 -0.000 0.000 0.658