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 1ekb_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGKKLVT 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 3.973 112.773 108.800 -0.000 0.000 2.258 2 G HA2 0.221 4.181 3.960 -0.000 0.000 0.274 2 G HA3 0.221 4.181 3.960 -0.000 0.000 0.274 2 G C -0.196 174.704 174.900 -0.000 0.000 1.021 2 G CA 1.297 46.397 45.100 -0.000 0.000 0.798 2 G HN 1.774 10.064 8.290 -0.000 0.000 0.507 3 K N 0.262 120.662 120.400 -0.000 0.000 2.345 3 K HA 0.767 5.087 4.320 -0.000 0.000 0.255 3 K C 0.283 176.883 176.600 -0.000 0.000 0.934 3 K CA -0.548 55.739 56.287 -0.000 0.000 0.801 3 K CB 1.016 33.516 32.500 -0.000 0.000 1.137 3 K HN 0.468 8.718 8.250 -0.000 0.000 0.424 4 K N 1.267 121.667 120.400 -0.000 0.000 2.218 4 K HA 0.427 4.747 4.320 -0.000 0.000 0.276 4 K C -0.243 176.357 176.600 -0.000 0.000 1.022 4 K CA -0.544 55.743 56.287 -0.000 0.000 0.946 4 K CB 0.844 33.344 32.500 -0.000 0.000 1.000 4 K HN 0.382 8.632 8.250 -0.000 0.000 0.468 5 L N 2.360 123.583 121.223 -0.000 0.000 3.184 5 L HA 0.176 4.516 4.340 -0.000 0.000 0.283 5 L C -0.744 176.126 176.870 -0.000 0.000 1.218 5 L CA 0.066 54.906 54.840 -0.000 0.000 1.028 5 L CB 1.338 43.397 42.059 -0.000 0.000 1.400 5 L HN 0.272 8.502 8.230 -0.000 0.000 0.591 6 V N -0.307 119.607 119.914 -0.000 0.000 2.459 6 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 6 V C 0.880 176.974 176.094 -0.000 0.000 1.029 6 V CA -0.741 61.559 62.300 -0.000 0.000 0.874 6 V CB 1.628 33.451 31.823 -0.000 0.000 0.985 6 V HN 0.438 8.628 8.190 -0.000 0.000 0.438 7 T N 0.000 114.554 114.554 -0.000 0.000 3.816 7 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 7 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 7 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 7 T HN 0.000 8.240 8.240 -0.000 0.000 0.658