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 1cfn_1_C DATA FIRST_RESID 1 DATA SEQUENCE GATPQDLNT 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 A N 0.958 123.778 122.820 -0.000 0.000 2.312 2 A HA 0.815 5.135 4.320 -0.000 0.000 0.328 2 A C 0.503 178.087 177.584 -0.000 0.000 1.158 2 A CA 0.491 52.528 52.037 -0.000 0.000 0.821 2 A CB 0.840 19.840 19.000 -0.000 0.000 1.170 2 A HN 1.028 9.178 8.150 -0.000 0.000 0.490 3 T N -1.146 113.408 114.554 -0.000 0.000 2.936 3 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 3 T C -2.478 172.222 174.700 -0.000 0.000 1.003 3 T CA -2.042 60.058 62.100 -0.000 0.000 1.005 3 T CB 0.992 69.860 68.868 -0.000 0.000 1.097 3 T HN 0.306 8.546 8.240 -0.000 0.000 0.532 4 P HA 0.059 4.479 4.420 -0.000 0.000 0.261 4 P C -0.109 177.191 177.300 -0.000 0.000 1.463 4 P CA 0.575 63.675 63.100 -0.000 0.000 0.834 4 P CB -0.441 31.259 31.700 -0.000 0.000 1.715 5 Q N -0.438 119.362 119.800 -0.000 0.000 2.157 5 Q HA 0.091 4.431 4.340 -0.000 0.000 0.229 5 Q C 0.618 176.618 176.000 -0.000 0.000 0.827 5 Q CA 0.122 55.925 55.803 -0.000 0.000 1.055 5 Q CB -0.016 28.722 28.738 -0.000 0.000 1.157 5 Q HN 0.009 8.279 8.270 -0.000 0.000 0.482 6 D N 0.129 120.529 120.400 -0.000 0.000 2.325 6 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 6 D C -0.208 176.092 176.300 -0.000 0.000 1.122 6 D CA 0.001 54.001 54.000 -0.000 0.000 0.850 6 D CB 0.184 40.984 40.800 -0.000 0.000 0.921 6 D HN 0.179 8.549 8.370 -0.000 0.000 0.513 7 L N 0.974 122.197 121.223 -0.000 0.000 3.571 7 L HA -0.261 4.079 4.340 -0.000 0.000 0.630 7 L C -1.132 175.738 176.870 -0.000 0.000 1.265 7 L CA -0.045 54.795 54.840 -0.000 0.000 0.998 7 L CB -1.705 40.354 42.059 -0.000 0.000 1.574 7 L HN -0.072 8.158 8.230 -0.000 0.000 0.867 8 N N 1.837 120.537 118.700 -0.000 0.000 2.416 8 N HA 0.484 5.224 4.740 -0.000 0.000 0.265 8 N C 0.366 175.876 175.510 -0.000 0.000 1.195 8 N CA 0.635 53.685 53.050 -0.000 0.000 0.943 8 N CB 0.613 39.100 38.487 -0.000 0.000 1.115 8 N HN 0.705 9.085 8.380 -0.000 0.000 0.481 9 T N 0.000 114.554 114.554 -0.000 0.000 3.816 9 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 9 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 9 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 9 T HN 0.000 8.240 8.240 -0.000 0.000 0.658