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 2c23_1_P DATA FIRST_RESID 1 DATA SEQUENCE GLLDALDLAS K 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 L N 2.675 123.898 121.223 -0.000 0.000 2.042 2 L HA 0.071 4.411 4.340 -0.000 0.000 0.210 2 L C 2.614 179.484 176.870 -0.000 0.000 1.076 2 L CA 1.797 56.637 54.840 -0.000 0.000 0.749 2 L CB -0.443 41.615 42.059 -0.000 0.000 0.893 2 L HN 0.660 8.890 8.230 -0.000 0.000 0.432 3 L N -0.968 120.255 121.223 -0.000 0.000 2.056 3 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 3 L C 2.317 179.188 176.870 -0.000 0.000 1.078 3 L CA 1.567 56.407 54.840 -0.000 0.000 0.749 3 L CB -0.829 41.230 42.059 -0.000 0.000 0.901 3 L HN 0.323 8.553 8.230 -0.000 0.000 0.433 4 D N 0.555 120.955 120.400 -0.000 0.000 2.097 4 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 4 D C 2.085 178.385 176.300 -0.000 0.000 0.989 4 D CA 1.489 55.489 54.000 -0.000 0.000 0.827 4 D CB 0.136 40.936 40.800 -0.000 0.000 0.966 4 D HN 0.205 8.575 8.370 -0.000 0.000 0.456 5 A N -0.226 122.594 122.820 -0.000 0.000 2.178 5 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 5 A C 1.947 179.531 177.584 -0.000 0.000 1.157 5 A CA 0.522 52.559 52.037 -0.000 0.000 0.689 5 A CB -0.529 18.471 19.000 -0.000 0.000 0.787 5 A HN 0.387 8.537 8.150 -0.000 0.000 0.465 6 L N 1.296 122.519 121.223 -0.000 0.000 2.851 6 L HA 0.063 4.403 4.340 -0.000 0.000 0.237 6 L C -0.336 176.534 176.870 -0.000 0.000 1.257 6 L CA -0.493 54.347 54.840 -0.000 0.000 1.061 6 L CB -0.295 41.764 42.059 -0.000 0.000 1.372 6 L HN 0.417 8.647 8.230 -0.000 0.000 0.493 7 D N 1.398 121.798 120.400 -0.000 0.000 6.342 7 D HA -0.217 4.423 4.640 -0.000 0.000 0.190 7 D C 0.057 176.357 176.300 -0.000 0.000 1.340 7 D CA 0.783 54.783 54.000 -0.000 0.000 0.816 7 D CB -0.068 40.732 40.800 -0.000 0.000 1.452 7 D HN 0.212 8.582 8.370 -0.000 0.000 0.840 8 L N 1.391 122.614 121.223 -0.000 0.000 2.416 8 L HA 0.198 4.538 4.340 -0.000 0.000 0.272 8 L C 1.907 178.777 176.870 -0.000 0.000 1.161 8 L CA -0.444 54.396 54.840 -0.000 0.000 0.845 8 L CB 0.727 42.786 42.059 -0.000 0.000 1.119 8 L HN 0.493 8.723 8.230 -0.000 0.000 0.464 9 A N 2.901 125.721 122.820 -0.000 0.000 2.225 9 A HA 0.036 4.356 4.320 -0.000 0.000 0.215 9 A C 0.876 178.460 177.584 -0.000 0.000 1.164 9 A CA 1.001 53.038 52.037 -0.000 0.000 0.710 9 A CB -0.484 18.516 19.000 -0.000 0.000 0.780 9 A HN 1.077 9.227 8.150 -0.000 0.000 0.473 10 S N -4.882 110.818 115.700 -0.000 0.000 4.089 10 S HA 0.408 4.878 4.470 -0.000 0.000 0.660 10 S C -0.535 174.065 174.600 -0.000 0.000 0.899 10 S CA 0.748 58.948 58.200 -0.000 0.000 1.074 10 S CB -1.213 61.987 63.200 -0.000 0.000 0.391 10 S HN 1.997 10.307 8.310 -0.000 0.000 1.012 11 K N 0.000 120.400 120.400 -0.000 0.000 0.000 11 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 11 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 11 K CB 0.000 32.500 32.500 -0.000 0.000 0.000 11 K HN 0.000 8.250 8.250 -0.000 0.000 0.000