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 8kme_1_1 DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEY 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 0.000 175.001 174.990 0.018 0.000 1.270 1 C CA 0.000 59.027 59.018 0.014 0.000 1.963 1 C CB 0.000 27.746 27.740 0.011 0.000 2.134 2 G N 1.356 110.168 108.800 0.020 0.000 2.187 2 G HA2 -0.208 3.754 3.960 0.004 0.000 0.261 2 G HA3 -0.208 3.754 3.960 0.004 0.000 0.261 2 G C -0.331 174.588 174.900 0.030 0.000 1.000 2 G CA 0.812 45.926 45.100 0.023 0.000 0.718 2 G HN 1.382 nan 8.290 nan 0.000 0.519 3 L N 0.453 121.698 121.223 0.037 0.000 2.295 3 L HA 0.487 4.830 4.340 0.004 0.000 0.281 3 L C 0.779 177.688 176.870 0.064 0.000 1.018 3 L CA -0.975 53.894 54.840 0.048 0.000 0.841 3 L CB 1.253 43.336 42.059 0.039 0.000 1.218 3 L HN 0.088 nan 8.230 nan 0.000 0.424 4 R N 3.788 124.347 120.500 0.097 0.000 2.438 4 R HA 0.163 4.505 4.340 0.004 0.000 0.287 4 R C -1.462 174.909 176.300 0.118 0.000 1.077 4 R CA -1.486 54.694 56.100 0.133 0.000 1.034 4 R CB 0.453 30.891 30.300 0.230 0.000 0.993 4 R HN 0.306 nan 8.270 nan 0.000 0.459 5 P HA -0.182 nan 4.420 nan 0.000 0.217 5 P C 0.558 177.851 177.300 -0.011 0.000 1.148 5 P CA 1.152 64.270 63.100 0.030 0.000 0.828 5 P CB 0.247 31.957 31.700 0.017 0.000 0.783 6 L N -4.046 117.158 121.223 -0.032 0.000 2.640 6 L HA 0.280 4.623 4.340 0.004 0.000 0.230 6 L C 1.238 177.782 176.870 -0.542 0.000 1.123 6 L CA 0.733 55.413 54.840 -0.267 0.000 0.900 6 L CB -0.467 41.391 42.059 -0.334 0.000 1.146 6 L HN -0.150 nan 8.230 nan 0.000 0.484 7 F N -1.592 118.360 119.950 0.003 0.000 1.948 7 F HA 0.157 4.684 4.527 0.000 0.000 0.221 7 F C 2.052 177.854 175.800 0.004 0.000 1.234 7 F CA -0.282 57.719 58.000 0.003 0.000 1.301 7 F CB -0.242 38.760 39.000 0.003 0.000 1.848 7 F HN -0.280 nan 8.300 nan 0.000 0.260 8 E N 1.245 121.584 120.200 0.231 0.000 2.108 8 E HA -0.216 4.137 4.350 0.004 0.000 0.203 8 E C 1.771 178.415 176.600 0.073 0.000 1.022 8 E CA 1.773 58.244 56.400 0.119 0.000 0.823 8 E CB -0.256 29.499 29.700 0.092 0.000 0.744 8 E HN 0.183 nan 8.360 nan 0.000 0.456 9 K N 0.072 120.509 120.400 0.062 0.000 2.280 9 K HA -0.090 4.232 4.320 0.004 0.000 0.202 9 K C 1.284 177.892 176.600 0.014 0.000 1.047 9 K CA 0.944 57.249 56.287 0.031 0.000 0.942 9 K CB 0.038 32.552 32.500 0.024 0.000 0.739 9 K HN 0.079 nan 8.250 nan 0.000 0.457 10 K N -0.266 120.137 120.400 0.006 0.000 2.358 10 K HA 0.081 4.403 4.320 0.004 0.000 0.200 10 K C 0.342 176.944 176.600 0.003 0.000 1.030 10 K CA 0.009 56.288 56.287 -0.013 0.000 1.097 10 K CB 0.859 33.327 32.500 -0.054 0.000 0.862 10 K HN -0.109 nan 8.250 nan 0.000 0.534 11 S N 0.831 116.548 115.700 0.028 0.000 3.672 11 S HA -0.142 4.331 4.470 0.004 0.000 0.319 11 S C -0.257 174.375 174.600 0.054 0.000 1.151 11 S CA 0.197 58.422 58.200 0.041 0.000 0.911 11 S CB -1.361 61.855 63.200 0.027 0.000 0.939 11 S HN 0.268 nan 8.310 nan 0.000 0.524 12 L N 1.443 122.710 121.223 0.074 0.000 2.309 12 L HA 0.581 4.923 4.340 0.004 0.000 0.282 12 L C 0.768 177.823 176.870 0.307 0.000 1.036 12 L CA -0.631 54.275 54.840 0.110 0.000 0.806 12 L CB 1.350 43.397 42.059 -0.021 0.000 1.220 12 L HN 0.322 nan 8.230 nan 0.000 0.429 13 E N 1.774 122.135 120.200 0.269 0.000 2.504 13 E HA 0.600 4.952 4.350 0.004 0.000 0.253 13 E C -1.516 175.256 176.600 0.286 0.000 1.151 13 E CA -0.608 55.927 56.400 0.224 0.000 0.972 13 E CB 1.215 30.968 29.700 0.089 0.000 1.247 13 E HN 0.278 nan 8.360 nan 0.000 0.519 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.006 0.000 1.940 14 Y CB 0.000 38.456 38.460 -0.006 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758