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 1gux_1_E DATA FIRST_RESID 1 DATA SEQUENCE DLYCYEQLN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.357 176.300 0.095 0.000 2.045 1 D CA 0.000 54.062 54.000 0.103 0.000 0.868 1 D CB 0.000 40.877 40.800 0.128 0.000 0.688 2 L N -1.139 120.133 121.223 0.082 0.000 2.607 2 L HA 0.275 4.615 4.340 -0.000 0.000 0.228 2 L C 0.453 177.317 176.870 -0.010 0.000 1.123 2 L CA -0.332 54.527 54.840 0.032 0.000 0.890 2 L CB -0.290 41.773 42.059 0.006 0.000 1.103 2 L HN 0.238 nan 8.230 nan 0.000 0.468 3 Y N 0.511 120.749 120.300 -0.103 0.000 2.597 3 Y HA -0.057 4.493 4.550 -0.000 0.000 0.336 3 Y C 0.445 176.098 175.900 -0.413 0.000 1.216 3 Y CA -0.051 57.875 58.100 -0.289 0.000 1.463 3 Y CB 0.774 38.979 38.460 -0.424 0.000 1.303 3 Y HN 0.017 nan 8.280 nan 0.000 0.576 4 C N 7.282 126.229 119.300 -0.587 0.000 2.273 4 C HA 0.390 4.850 4.460 -0.000 0.000 0.328 4 C C -0.878 173.907 174.990 -0.341 0.000 1.275 4 C CA -0.883 57.930 59.018 -0.342 0.000 1.704 4 C CB -1.568 26.010 27.740 -0.269 0.000 2.326 4 C HN 0.754 nan 8.230 nan 0.000 0.517 5 Y N 4.317 124.696 120.300 0.132 0.000 2.850 5 Y HA 0.463 5.013 4.550 -0.000 0.000 0.360 5 Y C 0.658 176.600 175.900 0.071 0.000 1.174 5 Y CA -0.125 58.056 58.100 0.136 0.000 1.373 5 Y CB -0.075 38.452 38.460 0.112 0.000 1.487 5 Y HN 0.672 nan 8.280 nan 0.000 0.553 6 E N 0.669 120.934 120.200 0.108 0.000 2.393 6 E HA 0.539 4.889 4.350 -0.000 0.000 0.273 6 E C -1.211 175.417 176.600 0.048 0.000 0.918 6 E CA -1.282 55.160 56.400 0.069 0.000 0.773 6 E CB 2.084 31.803 29.700 0.032 0.000 1.275 6 E HN 0.203 nan 8.360 nan 0.000 0.451 7 Q N 1.157 120.982 119.800 0.041 0.000 2.321 7 Q HA 0.370 4.710 4.340 -0.000 0.000 0.270 7 Q C -0.901 175.110 176.000 0.018 0.000 1.032 7 Q CA -0.337 55.484 55.803 0.031 0.000 0.784 7 Q CB 1.930 30.691 28.738 0.038 0.000 1.264 7 Q HN 0.382 nan 8.270 nan 0.000 0.448 8 L N 5.109 126.337 121.223 0.008 0.000 2.699 8 L HA 0.182 4.522 4.340 -0.000 0.000 0.283 8 L C -0.162 176.711 176.870 0.006 0.000 1.166 8 L CA 0.467 55.309 54.840 0.003 0.000 1.043 8 L CB -1.003 41.054 42.059 -0.004 0.000 1.369 8 L HN 0.827 nan 8.230 nan 0.000 0.462 9 N N 0.000 118.705 118.700 0.008 0.000 1.763 9 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 9 N CA 0.000 53.055 53.050 0.008 0.000 0.885 9 N CB 0.000 38.493 38.487 0.010 0.000 1.341 9 N HN 0.000 nan 8.380 nan 0.000 0.667