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 2vzg_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLSELDRLLL ELNAV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 0.587 121.810 121.223 -0.000 0.000 2.344 2 L HA 0.817 5.157 4.340 -0.000 0.000 0.272 2 L C 0.044 176.914 176.870 -0.000 0.000 1.035 2 L CA -0.218 54.622 54.840 -0.000 0.000 0.807 2 L CB 1.830 43.889 42.059 -0.000 0.000 1.237 2 L HN 0.575 8.805 8.230 -0.000 0.000 0.442 3 S N 0.061 115.761 115.700 -0.000 0.000 2.614 3 S HA 0.267 4.737 4.470 -0.000 0.000 0.288 3 S C 0.568 175.168 174.600 -0.000 0.000 1.137 3 S CA -0.567 57.633 58.200 -0.000 0.000 0.992 3 S CB 0.910 64.110 63.200 -0.000 0.000 1.026 3 S HN 0.748 9.058 8.310 -0.000 0.000 0.486 4 E N 4.151 124.351 120.200 -0.000 0.000 2.338 4 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 4 E C 1.663 178.263 176.600 -0.000 0.000 1.007 4 E CA 0.608 57.008 56.400 -0.000 0.000 0.849 4 E CB -0.214 29.486 29.700 -0.000 0.000 0.774 4 E HN 0.531 8.891 8.360 -0.000 0.000 0.506 5 L N 2.429 123.652 121.223 -0.000 0.000 2.042 5 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 5 L C 1.617 178.487 176.870 -0.000 0.000 1.076 5 L CA 2.108 56.948 54.840 -0.000 0.000 0.749 5 L CB -0.498 41.561 42.059 -0.000 0.000 0.893 5 L HN 0.042 8.272 8.230 -0.000 0.000 0.432 6 D N -0.744 119.656 120.400 -0.000 0.000 2.097 6 D HA -0.230 4.410 4.640 -0.000 0.000 0.195 6 D C 2.242 178.542 176.300 -0.000 0.000 0.989 6 D CA 1.327 55.327 54.000 -0.000 0.000 0.827 6 D CB -0.143 40.657 40.800 -0.000 0.000 0.966 6 D HN 0.197 8.567 8.370 -0.000 0.000 0.456 7 R N 0.941 121.441 120.500 -0.000 0.000 2.096 7 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 7 R C 2.224 178.524 176.300 -0.000 0.000 1.127 7 R CA 0.688 56.788 56.100 -0.000 0.000 0.968 7 R CB -0.966 29.334 30.300 -0.000 0.000 0.861 7 R HN 0.169 8.439 8.270 -0.000 0.000 0.440 8 L N 0.068 121.291 121.223 -0.000 0.000 2.012 8 L HA -0.084 4.256 4.340 -0.000 0.000 0.210 8 L C 1.932 178.802 176.870 -0.000 0.000 1.073 8 L CA 1.789 56.629 54.840 -0.000 0.000 0.748 8 L CB -0.437 41.622 42.059 -0.000 0.000 0.891 8 L HN 0.283 8.513 8.230 -0.000 0.000 0.431 9 L N -1.455 119.768 121.223 -0.000 0.000 2.093 9 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 9 L C 2.524 179.394 176.870 -0.000 0.000 1.085 9 L CA 0.952 55.792 54.840 -0.000 0.000 0.755 9 L CB -0.515 41.544 42.059 -0.000 0.000 0.904 9 L HN 0.313 8.543 8.230 -0.000 0.000 0.435 10 L N -0.283 120.940 121.223 -0.000 0.000 2.012 10 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 10 L C 2.572 179.442 176.870 -0.000 0.000 1.073 10 L CA 1.500 56.340 54.840 -0.000 0.000 0.748 10 L CB -0.369 41.690 42.059 -0.000 0.000 0.891 10 L HN 0.282 8.512 8.230 -0.000 0.000 0.431 11 E N -0.171 120.029 120.200 -0.000 0.000 2.077 11 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 11 E C 2.303 178.903 176.600 -0.000 0.000 0.989 11 E CA 1.048 57.448 56.400 -0.000 0.000 0.800 11 E CB -0.098 29.602 29.700 -0.000 0.000 0.746 11 E HN 0.438 8.798 8.360 -0.000 0.000 0.452 12 L N 0.829 122.052 121.223 -0.000 0.000 2.093 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 12 L C 2.307 179.177 176.870 -0.000 0.000 1.085 12 L CA 0.924 55.764 54.840 -0.000 0.000 0.755 12 L CB -0.334 41.725 42.059 -0.000 0.000 0.904 12 L HN 0.147 8.377 8.230 -0.000 0.000 0.435 13 N N 0.324 119.024 118.700 -0.000 0.000 2.223 13 N HA -0.164 4.576 4.740 -0.000 0.000 0.185 13 N C 1.759 177.269 175.510 -0.000 0.000 1.016 13 N CA 1.260 54.310 53.050 -0.000 0.000 0.863 13 N CB 0.015 38.502 38.487 -0.000 0.000 0.983 13 N HN 0.279 8.659 8.380 -0.000 0.000 0.429 14 A N -0.098 122.722 122.820 -0.000 0.000 2.067 14 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 14 A C 1.083 178.667 177.584 -0.000 0.000 1.158 14 A CA 0.463 52.500 52.037 -0.000 0.000 0.661 14 A CB -0.364 18.636 19.000 -0.000 0.000 0.801 14 A HN 0.128 8.278 8.150 -0.000 0.000 0.452 15 V N 0.000 119.914 119.914 -0.000 0.000 0.000 15 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 15 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 15 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 15 V HN 0.000 8.190 8.190 -0.000 0.000 0.000