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_D 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 0.000 176.463 176.600 -0.228 0.000 0.988 865 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 865 K CB 0.000 32.454 32.500 -0.077 0.000 1.064 866 Y N 0.986 121.286 120.300 -0.000 0.000 2.571 866 Y HA 0.754 5.304 4.550 -0.000 0.000 0.341 866 Y C 0.508 176.408 175.900 -0.000 0.000 1.076 866 Y CA 0.142 58.242 58.100 -0.000 0.000 1.029 866 Y CB 2.802 41.262 38.460 -0.000 0.000 1.308 866 Y HN 0.863 nan 8.280 nan 0.000 0.461 867 G N 0.428 109.319 108.800 0.151 0.000 2.350 867 G HA2 0.243 4.203 3.960 0.000 0.000 0.276 867 G HA3 0.243 4.203 3.960 0.000 0.000 0.276 867 G C -2.512 172.420 174.900 0.053 0.000 1.313 867 G CA -1.121 44.031 45.100 0.086 0.000 0.903 867 G HN 0.625 nan 8.290 nan 0.000 0.490 868 L N 1.324 122.568 121.223 0.035 0.000 2.318 868 L HA 0.475 4.815 4.340 0.000 0.000 0.277 868 L C -0.220 176.659 176.870 0.014 0.000 1.008 868 L CA -0.604 54.250 54.840 0.023 0.000 0.846 868 L CB 1.336 43.407 42.059 0.020 0.000 1.220 868 L HN 0.497 nan 8.230 nan 0.000 0.423 869 Q N 4.026 123.831 119.800 0.008 0.000 2.421 869 Q HA 0.522 4.862 4.340 0.000 0.000 0.242 869 Q C -0.523 175.478 176.000 0.001 0.000 1.024 869 Q CA 0.272 56.076 55.803 0.002 0.000 0.891 869 Q CB 1.486 30.221 28.738 -0.005 0.000 1.222 869 Q HN 0.881 nan 8.270 nan 0.000 0.483 870 D N 0.000 120.402 120.400 0.003 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 40.801 40.800 0.002 0.000 0.688 870 D HN 0.000 nan 8.370 nan 0.000 0.683