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 1ko6_1_B DATA FIRST_RESID 865 DATA SEQUENCE KYGLQD 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 865 K HA 0.000 nan 4.320 nan 0.000 0.191 865 K C 0.000 176.351 176.600 -0.415 0.000 0.988 865 K CA 0.000 56.196 56.287 -0.152 0.000 0.838 865 K CB 0.000 32.414 32.500 -0.143 0.000 1.064 866 Y N 2.036 122.336 120.300 -0.000 0.000 2.307 866 Y HA 0.675 5.225 4.550 -0.000 0.000 0.323 866 Y C 0.326 176.226 175.900 -0.000 0.000 1.100 866 Y CA -0.170 57.930 58.100 -0.000 0.000 1.140 866 Y CB 2.624 41.084 38.460 -0.000 0.000 1.159 866 Y HN 0.798 nan 8.280 nan 0.000 0.436 867 G N 1.304 110.170 108.800 0.111 0.000 2.322 867 G HA2 0.321 4.281 3.960 -0.000 0.000 0.295 867 G HA3 0.321 4.281 3.960 -0.000 0.000 0.295 867 G C -2.367 172.556 174.900 0.040 0.000 1.369 867 G CA -1.089 44.054 45.100 0.072 0.000 0.821 867 G HN 0.490 nan 8.290 nan 0.000 0.536 868 L N 1.409 122.650 121.223 0.029 0.000 2.261 868 L HA 0.367 4.707 4.340 -0.000 0.000 0.289 868 L C 1.451 178.327 176.870 0.010 0.000 1.059 868 L CA -0.487 54.364 54.840 0.018 0.000 0.816 868 L CB 1.158 43.227 42.059 0.017 0.000 1.191 868 L HN 0.807 nan 8.230 nan 0.000 0.431 869 Q N 2.696 122.498 119.800 0.003 0.000 2.247 869 Q HA 0.046 4.385 4.340 -0.000 0.000 0.234 869 Q C 0.025 176.025 176.000 -0.001 0.000 0.899 869 Q CA -0.808 54.994 55.803 -0.002 0.000 0.951 869 Q CB -0.033 28.699 28.738 -0.010 0.000 1.057 869 Q HN 0.678 nan 8.270 nan 0.000 0.444 870 D N 0.000 120.401 120.400 0.002 0.000 6.856 870 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 870 D CA 0.000 54.001 54.000 0.002 0.000 0.868 870 D CB 0.000 40.802 40.800 0.003 0.000 0.688 870 D HN 0.000 nan 8.370 nan 0.000 0.683