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 3kj5_1_C DATA FIRST_RESID 9 DATA SEQUENCE WSRWTLAL 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 9 W HA 0.000 4.660 4.660 0.000 0.000 0.303 9 W C 0.000 176.562 176.519 0.071 0.000 1.175 9 W CA 0.000 57.365 57.345 0.034 0.000 1.226 9 W CB 0.000 29.537 29.460 0.129 0.000 1.126 10 S N -1.053 114.726 115.700 0.133 0.000 7.440 10 S HA -0.117 4.357 4.470 0.008 0.000 0.035 10 S C 0.785 175.419 174.600 0.057 0.000 1.552 10 S CA 0.166 58.443 58.200 0.129 0.000 0.914 10 S CB -0.823 62.533 63.200 0.260 0.000 0.680 10 S HN -0.107 8.203 8.310 0.000 0.000 0.538 11 R N 0.689 121.327 120.500 0.231 0.000 2.811 11 R HA 0.307 4.651 4.340 0.008 0.000 0.237 11 R C 0.274 176.257 176.300 -0.529 0.000 1.231 11 R CA 0.269 56.529 56.100 0.267 0.000 1.070 11 R CB -0.993 29.978 30.300 1.119 0.000 1.126 11 R HN 0.736 9.006 8.270 0.000 0.000 0.540 12 W N -0.869 120.452 121.300 0.036 0.000 2.570 12 W HA 0.328 4.990 4.660 0.002 0.000 0.410 12 W C 0.567 177.099 176.519 0.021 0.000 0.889 12 W CA -0.613 56.749 57.345 0.028 0.000 2.386 12 W CB 0.355 29.828 29.460 0.022 0.000 1.228 12 W HN 0.331 8.511 8.180 0.000 0.000 0.692 13 T N 0.014 114.625 114.554 0.094 0.000 2.855 13 T HA 0.414 4.769 4.350 0.008 0.000 0.275 13 T C 0.444 175.180 174.700 0.061 0.000 1.022 13 T CA -0.148 61.989 62.100 0.061 0.000 0.977 13 T CB 0.422 69.291 68.868 0.001 0.000 1.559 13 T HN 0.047 8.287 8.240 0.000 0.000 0.600 14 L N -0.640 120.604 121.223 0.036 0.000 4.089 14 L HA -0.145 4.200 4.340 0.008 0.000 0.408 14 L C 0.743 177.640 176.870 0.044 0.000 1.184 14 L CA 1.253 56.113 54.840 0.035 0.000 0.947 14 L CB -1.493 40.590 42.059 0.040 0.000 2.066 14 L HN 0.757 8.987 8.230 0.000 0.000 0.851 15 A N -2.321 120.529 122.820 0.049 0.000 2.425 15 A HA 0.548 4.873 4.320 0.008 0.000 0.201 15 A C 0.703 178.314 177.584 0.045 0.000 1.431 15 A CA -0.007 52.064 52.037 0.057 0.000 1.066 15 A CB 0.386 19.438 19.000 0.085 0.000 1.318 15 A HN 0.180 8.330 8.150 0.000 0.000 0.534 16 L N 0.000 121.245 121.223 0.037 0.000 2.949 16 L HA 0.000 4.345 4.340 0.008 0.000 0.249 16 L CA 0.000 54.857 54.840 0.029 0.000 0.813 16 L CB 0.000 42.074 42.059 0.025 0.000 0.961 16 L HN 0.000 8.230 8.230 0.000 0.000 0.502