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 3bef_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.885 109.694 108.800 0.014 0.000 2.196 2 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.268 2 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.268 2 G C -0.305 174.608 174.900 0.022 0.000 0.975 2 G CA 0.781 45.890 45.100 0.014 0.000 0.648 2 G HN 1.377 nan 8.290 nan 0.000 0.538 3 L N 0.866 122.106 121.223 0.029 0.000 2.294 3 L HA 0.488 4.826 4.340 -0.004 0.000 0.283 3 L C 0.777 177.681 176.870 0.056 0.000 1.015 3 L CA -0.922 53.942 54.840 0.041 0.000 0.831 3 L CB 1.248 43.326 42.059 0.032 0.000 1.217 3 L HN 0.083 nan 8.230 nan 0.000 0.420 4 R N 3.773 124.327 120.500 0.091 0.000 2.389 4 R HA 0.168 4.506 4.340 -0.004 0.000 0.295 4 R C -1.621 174.741 176.300 0.104 0.000 1.075 4 R CA -1.547 54.630 56.100 0.127 0.000 1.005 4 R CB 0.646 31.087 30.300 0.235 0.000 0.987 4 R HN 0.295 nan 8.270 nan 0.000 0.452 5 P HA -0.173 nan 4.420 nan 0.000 0.216 5 P C 0.576 177.848 177.300 -0.046 0.000 1.153 5 P CA 1.349 64.454 63.100 0.009 0.000 0.858 5 P CB 0.226 31.927 31.700 0.002 0.000 0.789 6 L N -3.912 117.255 121.223 -0.093 0.000 2.591 6 L HA 0.126 4.464 4.340 -0.004 0.000 0.228 6 L C 1.066 177.508 176.870 -0.713 0.000 1.133 6 L CA 0.398 55.017 54.840 -0.369 0.000 0.880 6 L CB -0.245 41.542 42.059 -0.453 0.000 1.033 6 L HN -0.020 nan 8.230 nan 0.000 0.450 7 F N -0.894 119.056 119.950 -0.000 0.000 1.939 7 F HA 0.125 4.652 4.527 -0.000 0.000 0.225 7 F C 2.116 177.916 175.800 -0.000 0.000 1.213 7 F CA -0.255 57.745 58.000 -0.000 0.000 1.303 7 F CB -0.169 38.831 39.000 -0.000 0.000 1.808 7 F HN -0.287 nan 8.300 nan 0.000 0.329 8 E N 1.086 121.414 120.200 0.214 0.000 2.058 8 E HA -0.154 4.194 4.350 -0.004 0.000 0.194 8 E C 1.853 178.491 176.600 0.063 0.000 0.997 8 E CA 1.306 57.772 56.400 0.110 0.000 0.801 8 E CB -0.194 29.555 29.700 0.081 0.000 0.746 8 E HN 0.049 nan 8.360 nan 0.000 0.450 9 K N 0.557 120.987 120.400 0.050 0.000 2.152 9 K HA -0.119 4.199 4.320 -0.004 0.000 0.206 9 K C 1.231 177.834 176.600 0.006 0.000 1.048 9 K CA 1.186 57.485 56.287 0.021 0.000 0.933 9 K CB -0.055 32.451 32.500 0.011 0.000 0.721 9 K HN 0.146 nan 8.250 nan 0.000 0.447 10 K N 0.072 120.470 120.400 -0.003 0.000 2.399 10 K HA 0.100 4.418 4.320 -0.004 0.000 0.204 10 K C 0.199 176.799 176.600 0.000 0.000 1.023 10 K CA 0.011 56.287 56.287 -0.019 0.000 1.127 10 K CB 0.649 33.112 32.500 -0.062 0.000 0.856 10 K HN -0.067 nan 8.250 nan 0.000 0.514 11 S N 0.989 116.705 115.700 0.026 0.000 3.641 11 S HA -0.158 4.310 4.470 -0.004 0.000 0.346 11 S C -0.433 174.198 174.600 0.052 0.000 1.074 11 S CA 0.197 58.420 58.200 0.039 0.000 1.026 11 S CB -0.851 62.363 63.200 0.023 0.000 0.908 11 S HN 0.218 nan 8.310 nan 0.000 0.479 12 L N 1.607 122.878 121.223 0.080 0.000 2.329 12 L HA 0.681 5.019 4.340 -0.004 0.000 0.279 12 L C 0.539 177.582 176.870 0.288 0.000 1.014 12 L CA -0.096 54.815 54.840 0.118 0.000 0.814 12 L CB 1.730 43.795 42.059 0.010 0.000 1.257 12 L HN 0.391 nan 8.230 nan 0.000 0.424 13 E N 0.752 121.097 120.200 0.241 0.000 3.232 13 E HA 0.454 4.801 4.350 -0.004 0.000 0.248 13 E C -0.882 175.828 176.600 0.183 0.000 1.048 13 E CA -0.527 55.986 56.400 0.187 0.000 1.204 13 E CB 0.576 30.319 29.700 0.071 0.000 1.535 13 E HN 0.711 nan 8.360 nan 0.000 0.567 14 D N 0.000 120.398 120.400 -0.004 0.000 6.856 14 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 14 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683