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 2j6f_1_C DATA FIRST_RESID 905 DATA SEQUENCE PPKPRPRR 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 905 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 905 P C 0.000 177.300 177.300 -0.000 0.000 1.155 905 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 905 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 906 P HA 0.339 4.759 4.420 -0.000 0.000 0.272 906 P C -0.951 176.349 177.300 -0.000 0.000 1.223 906 P CA -0.240 62.860 63.100 -0.000 0.000 0.784 906 P CB 1.038 32.738 31.700 -0.000 0.000 0.923 907 K N 1.703 122.103 120.400 -0.000 0.000 2.207 907 K HA 0.476 4.796 4.320 -0.000 0.000 0.255 907 K C -1.780 174.820 176.600 -0.000 0.000 0.941 907 K CA -1.519 54.768 56.287 -0.000 0.000 0.825 907 K CB 0.986 33.486 32.500 -0.000 0.000 1.119 907 K HN 0.487 8.737 8.250 -0.000 0.000 0.430 908 P HA 0.206 4.626 4.420 -0.000 0.000 0.289 908 P C -0.920 176.380 177.300 -0.000 0.000 1.299 908 P CA -0.650 62.450 63.100 -0.000 0.000 0.766 908 P CB 0.604 32.304 31.700 -0.000 0.000 1.226 909 R N 0.884 121.384 120.500 -0.000 0.000 2.391 909 R HA 0.324 4.664 4.340 -0.000 0.000 0.310 909 R C -1.741 174.559 176.300 -0.000 0.000 1.174 909 R CA -1.399 54.702 56.100 -0.000 0.000 1.118 909 R CB -0.258 30.042 30.300 -0.000 0.000 1.134 909 R HN 0.460 8.730 8.270 -0.000 0.000 0.524 910 P HA -0.010 4.410 4.420 -0.000 0.000 0.267 910 P C -0.546 176.754 177.300 -0.000 0.000 1.200 910 P CA 0.061 63.160 63.100 -0.000 0.000 0.772 910 P CB 0.796 32.496 31.700 -0.000 0.000 0.855 911 R N 1.761 122.261 120.500 -0.000 0.000 2.474 911 R HA 0.438 4.778 4.340 -0.000 0.000 0.295 911 R C 0.768 177.068 176.300 -0.000 0.000 0.980 911 R CA -0.833 55.267 56.100 -0.000 0.000 0.934 911 R CB 1.401 31.701 30.300 -0.000 0.000 1.101 911 R HN 0.456 8.726 8.270 -0.000 0.000 0.469 912 R N 0.000 120.500 120.500 -0.000 0.000 2.786 912 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 912 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 912 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 912 R HN 0.000 8.270 8.270 -0.000 0.000 0.535