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 3ig6_1_C DATA FIRST_RESID 10 DATA SEQUENCE KFQCGQKTL 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.540 176.600 -0.100 0.000 0.988 10 K CA 0.000 56.241 56.287 -0.077 0.000 0.838 10 K CB 0.000 32.406 32.500 -0.156 0.000 1.064 11 F N 2.925 122.875 119.950 -0.000 0.000 2.553 11 F HA 0.182 4.709 4.527 -0.000 0.000 0.356 11 F C 0.614 176.414 175.800 -0.000 0.000 1.142 11 F CA 0.882 58.882 58.000 -0.000 0.000 1.322 11 F CB 0.673 39.673 39.000 -0.000 0.000 1.126 11 F HN 0.065 nan 8.300 nan 0.000 0.599 12 Q N 4.130 124.062 119.800 0.219 0.000 2.695 12 Q HA 0.291 4.631 4.340 -0.000 0.000 0.246 12 Q C -0.899 175.162 176.000 0.102 0.000 0.961 12 Q CA -0.873 55.002 55.803 0.120 0.000 0.708 12 Q CB 0.916 29.695 28.738 0.070 0.000 1.282 12 Q HN 0.895 nan 8.270 nan 0.000 0.482 13 C N 1.375 120.720 119.300 0.076 0.000 2.538 13 C HA 0.598 5.058 4.460 -0.000 0.000 0.408 13 C C 1.666 176.675 174.990 0.032 0.000 1.421 13 C CA 0.844 59.886 59.018 0.039 0.000 1.642 13 C CB -0.849 26.893 27.740 0.004 0.000 2.553 13 C HN 1.190 nan 8.230 nan 0.000 0.604 14 G N 1.737 110.553 108.800 0.027 0.000 2.179 14 G HA2 0.170 4.130 3.960 -0.000 0.000 0.260 14 G HA3 0.170 4.130 3.960 -0.000 0.000 0.260 14 G C 0.053 174.969 174.900 0.026 0.000 0.977 14 G CA 0.883 45.996 45.100 0.020 0.000 0.641 14 G HN 2.019 nan 8.290 nan 0.000 0.533 15 Q N 0.528 120.351 119.800 0.037 0.000 2.314 15 Q HA 0.751 5.090 4.340 -0.000 0.000 0.259 15 Q C 0.175 176.196 176.000 0.035 0.000 0.951 15 Q CA -0.035 55.787 55.803 0.032 0.000 0.909 15 Q CB 0.624 29.382 28.738 0.034 0.000 1.236 15 Q HN 0.668 nan 8.270 nan 0.000 0.444 16 K N 0.855 121.270 120.400 0.025 0.000 2.090 16 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 16 K C 0.393 177.004 176.600 0.018 0.000 0.995 16 K CA -0.001 56.300 56.287 0.023 0.000 0.914 16 K CB 1.609 34.120 32.500 0.018 0.000 1.057 16 K HN 0.891 nan 8.250 nan 0.000 0.462 17 T N -2.416 112.147 114.554 0.015 0.000 2.645 17 T HA 0.417 4.766 4.350 -0.000 0.000 0.273 17 T C -0.117 174.587 174.700 0.007 0.000 0.960 17 T CA -0.986 61.120 62.100 0.010 0.000 1.051 17 T CB 0.403 69.275 68.868 0.007 0.000 1.366 17 T HN 0.454 nan 8.240 nan 0.000 0.536 18 L N 0.000 121.225 121.223 0.004 0.000 2.949 18 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 18 L CA 0.000 54.842 54.840 0.003 0.000 0.813 18 L CB 0.000 42.060 42.059 0.001 0.000 0.961 18 L HN 0.000 nan 8.230 nan 0.000 0.502