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 3ggw_1_E DATA FIRST_RESID 1 DATA SEQUENCE YLEDWIKYNN Q 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.977 175.900 0.128 0.000 1.272 1 Y CA 0.000 58.143 58.100 0.072 0.000 1.940 1 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 2 L N 1.284 122.540 121.223 0.056 0.000 2.046 2 L HA -0.182 4.159 4.340 0.000 0.000 0.208 2 L C 1.815 178.702 176.870 0.028 0.000 1.077 2 L CA 2.242 57.117 54.840 0.058 0.000 0.747 2 L CB -0.278 41.877 42.059 0.160 0.000 0.896 2 L HN 0.362 nan 8.230 nan 0.000 0.432 3 E N -0.015 120.194 120.200 0.014 0.000 2.058 3 E HA -0.228 4.122 4.350 0.000 0.000 0.194 3 E C 1.828 178.415 176.600 -0.023 0.000 0.997 3 E CA 1.456 57.861 56.400 0.008 0.000 0.801 3 E CB -0.199 29.508 29.700 0.012 0.000 0.746 3 E HN 0.400 nan 8.360 nan 0.000 0.450 4 D N -0.329 120.030 120.400 -0.068 0.000 2.097 4 D HA -0.172 4.469 4.640 0.000 0.000 0.195 4 D C 1.522 177.783 176.300 -0.064 0.000 0.989 4 D CA 0.718 54.670 54.000 -0.080 0.000 0.827 4 D CB -0.478 40.255 40.800 -0.111 0.000 0.966 4 D HN 0.311 nan 8.370 nan 0.000 0.456 5 W N 1.584 122.683 121.300 -0.336 0.000 2.355 5 W HA -0.167 4.493 4.660 0.000 0.000 0.309 5 W C 1.953 178.469 176.519 -0.006 0.000 1.206 5 W CA 0.870 58.106 57.345 -0.183 0.000 1.284 5 W CB -0.484 28.769 29.460 -0.346 0.000 1.145 5 W HN -0.061 nan 8.180 nan 0.000 0.502 6 I N 0.912 121.476 120.570 -0.011 0.000 2.179 6 I HA -0.345 3.825 4.170 0.000 0.000 0.242 6 I C 2.665 178.688 176.117 -0.157 0.000 1.088 6 I CA 1.777 63.031 61.300 -0.077 0.000 1.357 6 I CB -0.682 37.347 38.000 0.048 0.000 1.051 6 I HN -0.093 nan 8.210 nan 0.000 0.409 7 K N 0.489 120.833 120.400 -0.093 0.000 2.009 7 K HA -0.293 4.027 4.320 0.000 0.000 0.210 7 K C 2.421 178.950 176.600 -0.118 0.000 1.049 7 K CA 2.099 58.337 56.287 -0.082 0.000 0.929 7 K CB -0.429 32.048 32.500 -0.038 0.000 0.714 7 K HN 0.226 nan 8.250 nan 0.000 0.440 8 Y N 1.710 121.856 120.300 -0.257 0.000 2.081 8 Y HA -0.308 4.243 4.550 0.000 0.000 0.280 8 Y C 1.966 177.630 175.900 -0.393 0.000 1.163 8 Y CA 2.403 60.322 58.100 -0.302 0.000 1.135 8 Y CB -0.838 37.426 38.460 -0.327 0.000 0.970 8 Y HN 0.253 nan 8.280 nan 0.000 0.498 9 N N -0.007 118.166 118.700 -0.877 0.000 2.309 9 N HA -0.166 4.574 4.740 0.000 0.000 0.182 9 N C 1.290 176.484 175.510 -0.527 0.000 1.018 9 N CA 1.392 53.857 53.050 -0.975 0.000 0.876 9 N CB -0.306 37.553 38.487 -1.047 0.000 0.972 9 N HN 0.362 nan 8.380 nan 0.000 0.434 10 N N 0.125 118.610 118.700 -0.360 0.000 2.216 10 N HA -0.039 4.701 4.740 0.000 0.000 0.183 10 N C 0.240 175.626 175.510 -0.206 0.000 1.017 10 N CA 0.551 53.469 53.050 -0.219 0.000 0.861 10 N CB -0.133 38.268 38.487 -0.144 0.000 0.986 10 N HN 0.482 nan 8.380 nan 0.000 0.428 11 Q N 0.000 119.662 119.800 -0.229 0.000 0.000 11 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 11 Q CA 0.000 55.694 55.803 -0.181 0.000 0.000 11 Q CB 0.000 28.654 28.738 -0.139 0.000 0.000 11 Q HN 0.000 nan 8.270 nan 0.000 0.000