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 1a81_1_D DATA FIRST_RESID 168 DATA SEQUENCE PDXEPIRKGQ RDLXSGLN 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 168 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 168 P C 0.000 177.300 177.300 -0.000 0.000 1.155 168 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 168 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 172 P HA 0.497 4.917 4.420 -0.000 0.000 0.281 172 P C -0.286 177.014 177.300 -0.000 0.000 1.249 172 P CA -0.588 62.512 63.100 -0.000 0.000 0.810 172 P CB 0.644 32.344 31.700 -0.000 0.000 1.008 173 I N 1.580 122.150 120.570 -0.000 0.000 2.720 173 I HA 0.132 4.302 4.170 -0.000 0.000 0.287 173 I C 1.126 177.243 176.117 -0.000 0.000 1.090 173 I CA -0.499 60.801 61.300 -0.000 0.000 1.384 173 I CB 0.357 38.357 38.000 -0.000 0.000 1.420 173 I HN 0.328 8.538 8.210 -0.000 0.000 0.575 174 R N 4.122 124.622 120.500 -0.000 0.000 3.956 174 R HA 0.078 4.418 4.340 -0.000 0.000 0.237 174 R C 0.850 177.150 176.300 -0.000 0.000 1.552 174 R CA -0.529 55.571 56.100 -0.000 0.000 1.529 174 R CB 0.096 30.396 30.300 -0.000 0.000 1.376 174 R HN 0.514 8.784 8.270 -0.000 0.000 0.733 175 K N 0.818 121.218 120.400 -0.000 0.000 2.067 175 K HA -0.289 4.031 4.320 -0.000 0.000 0.226 175 K C 1.843 178.443 176.600 -0.000 0.000 1.046 175 K CA 2.168 58.455 56.287 -0.000 0.000 0.967 175 K CB -1.500 31.000 32.500 -0.000 0.000 0.749 175 K HN 0.469 8.719 8.250 -0.000 0.000 0.456 176 G N 0.616 109.416 108.800 -0.000 0.000 2.743 176 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.222 176 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.222 176 G C 0.863 175.762 174.900 -0.000 0.000 1.085 176 G CA 1.191 46.291 45.100 -0.000 0.000 0.716 176 G HN 0.540 8.830 8.290 -0.000 0.000 0.604 177 Q N -0.397 119.403 119.800 -0.000 0.000 2.198 177 Q HA 0.179 4.519 4.340 -0.000 0.000 0.209 177 Q C 0.130 176.130 176.000 -0.000 0.000 0.848 177 Q CA -0.088 55.715 55.803 -0.000 0.000 0.974 177 Q CB 0.700 29.438 28.738 -0.000 0.000 1.115 177 Q HN 0.390 8.660 8.270 -0.000 0.000 0.494 178 R N 1.862 122.362 120.500 -0.000 0.000 2.229 178 R HA 0.211 4.551 4.340 -0.000 0.000 0.328 178 R C -0.872 175.428 176.300 -0.000 0.000 1.009 178 R CA -0.458 55.642 56.100 -0.000 0.000 0.864 178 R CB 0.656 30.956 30.300 -0.000 0.000 1.085 178 R HN -0.042 8.228 8.270 -0.000 0.000 0.453 179 D N 4.188 124.588 120.400 -0.000 0.000 2.338 179 D HA 0.087 4.727 4.640 -0.000 0.000 0.255 179 D C 0.295 176.595 176.300 -0.000 0.000 1.237 179 D CA 0.058 54.057 54.000 -0.000 0.000 0.883 179 D CB 0.563 41.364 40.800 -0.000 0.000 1.087 179 D HN 0.247 8.617 8.370 -0.000 0.000 0.485 183 G N 0.818 109.618 108.800 -0.000 0.000 2.547 183 G HA2 0.685 4.645 3.960 -0.000 0.000 0.291 183 G HA3 0.685 4.645 3.960 -0.000 0.000 0.291 183 G C -0.452 174.448 174.900 -0.000 0.000 1.211 183 G CA -1.058 44.042 45.100 -0.000 0.000 0.950 183 G HN 0.696 8.986 8.290 -0.000 0.000 0.504 184 L N 0.881 122.104 121.223 -0.000 0.000 2.400 184 L HA 0.539 4.879 4.340 -0.000 0.000 0.264 184 L C 0.581 177.452 176.870 -0.000 0.000 1.061 184 L CA -0.542 54.298 54.840 -0.000 0.000 0.799 184 L CB 1.228 43.287 42.059 -0.000 0.000 1.240 184 L HN 1.009 9.239 8.230 -0.000 0.000 0.461 185 N N 0.000 118.700 118.700 -0.000 0.000 0.000 185 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 185 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 185 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 185 N HN 0.000 8.380 8.380 -0.000 0.000 0.000