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 3ptl_1_B DATA FIRST_RESID 1 DATA SEQUENCE KGEADALSLD 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 G N 1.606 110.406 108.800 -0.000 0.000 2.503 2 G HA2 0.434 4.394 3.960 -0.000 0.000 0.305 2 G HA3 0.434 4.394 3.960 -0.000 0.000 0.305 2 G C -1.047 173.853 174.900 -0.000 0.000 1.575 2 G CA -0.413 44.687 45.100 -0.000 0.000 0.890 2 G HN -0.051 8.239 8.290 -0.000 0.000 0.612 3 E N -1.260 118.940 120.200 -0.000 0.000 5.214 3 E HA -0.079 4.271 4.350 -0.000 0.000 0.185 3 E C 0.747 177.347 176.600 -0.000 0.000 1.449 3 E CA 1.447 57.847 56.400 -0.000 0.000 2.396 3 E CB -1.204 28.496 29.700 -0.000 0.000 2.017 3 E HN 1.840 10.200 8.360 -0.000 0.000 0.486 4 A N -0.007 122.813 122.820 -0.000 0.000 2.098 4 A HA 0.595 4.915 4.320 -0.000 0.000 0.179 4 A C -0.790 176.794 177.584 -0.000 0.000 1.358 4 A CA 1.230 53.267 52.037 -0.000 0.000 1.998 4 A CB 0.792 19.792 19.000 -0.000 0.000 2.323 4 A HN 0.546 8.696 8.150 -0.000 0.000 0.955 5 D N -3.186 117.214 120.400 -0.000 0.000 2.671 5 D HA 0.687 5.327 4.640 -0.000 0.000 0.273 5 D C -0.772 175.528 176.300 -0.000 0.000 1.264 5 D CA 0.549 54.549 54.000 -0.000 0.000 0.788 5 D CB 1.840 42.640 40.800 -0.000 0.000 1.324 5 D HN 1.019 9.389 8.370 -0.000 0.000 0.424 6 A N 0.414 123.234 122.820 -0.000 0.000 2.567 6 A HA 0.836 5.156 4.320 -0.000 0.000 0.289 6 A C -1.432 176.152 177.584 -0.000 0.000 1.177 6 A CA -0.525 51.512 52.037 -0.000 0.000 0.694 6 A CB 0.444 19.444 19.000 -0.000 0.000 1.292 6 A HN 1.023 9.173 8.150 -0.000 0.000 0.425 7 L N -0.570 120.653 121.223 -0.000 0.000 0.596 7 L HA -0.079 4.261 4.340 -0.000 0.000 0.356 7 L C 1.211 178.081 176.870 -0.000 0.000 1.005 7 L CA 2.507 57.347 54.840 -0.000 0.000 1.223 7 L CB -1.396 40.663 42.059 -0.000 0.000 0.021 7 L HN 2.752 10.982 8.230 -0.000 0.000 0.096 8 S N -0.038 115.662 115.700 -0.000 0.000 1.197 8 S HA -0.081 4.389 4.470 -0.000 0.000 0.254 8 S C 0.331 174.931 174.600 -0.000 0.000 0.565 8 S CA 0.346 58.546 58.200 -0.000 0.000 0.947 8 S CB -1.364 61.836 63.200 -0.000 0.000 0.833 8 S HN 2.501 10.811 8.310 -0.000 0.000 0.487 9 L N 0.689 121.912 121.223 -0.000 0.000 3.597 9 L HA 0.189 4.529 4.340 -0.000 0.000 0.440 9 L C -0.275 176.595 176.870 -0.000 0.000 1.277 9 L CA 1.820 56.660 54.840 -0.000 0.000 0.852 9 L CB -3.318 38.741 42.059 -0.000 0.000 1.708 9 L HN 1.313 9.543 8.230 -0.000 0.000 0.885 10 D N 0.000 120.400 120.400 -0.000 0.000 6.856 10 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 10 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 10 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 10 D HN 0.000 8.370 8.370 -0.000 0.000 0.683