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 1agb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GGRKKYKL 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 nan 3.960 nan 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 G N -0.084 108.714 108.800 -0.004 0.000 2.557 2 G HA2 0.772 4.732 3.960 -0.000 0.000 0.292 2 G HA3 0.772 4.732 3.960 -0.000 0.000 0.292 2 G C 0.012 174.908 174.900 -0.006 0.000 1.237 2 G CA -0.750 44.347 45.100 -0.005 0.000 0.978 2 G HN 1.004 nan 8.290 nan 0.000 0.498 3 R N -0.899 119.596 120.500 -0.009 0.000 2.744 3 R HA 0.549 4.889 4.340 -0.000 0.000 0.279 3 R C -0.561 175.712 176.300 -0.045 0.000 0.977 3 R CA -1.056 55.037 56.100 -0.011 0.000 0.906 3 R CB 1.895 32.203 30.300 0.013 0.000 1.197 3 R HN 0.455 nan 8.270 nan 0.000 0.463 4 K N 2.769 123.124 120.400 -0.075 0.000 2.412 4 K HA 0.090 4.410 4.320 -0.000 0.000 0.284 4 K C -0.733 175.693 176.600 -0.289 0.000 1.046 4 K CA -0.048 56.136 56.287 -0.172 0.000 0.999 4 K CB 0.664 33.048 32.500 -0.194 0.000 0.941 4 K HN 0.517 nan 8.250 nan 0.000 0.474 5 K N 2.846 123.086 120.400 -0.267 0.000 2.098 5 K HA 0.195 4.515 4.320 -0.000 0.000 0.244 5 K C -0.872 175.428 176.600 -0.500 0.000 1.014 5 K CA -0.498 55.643 56.287 -0.243 0.000 0.917 5 K CB 0.568 33.014 32.500 -0.089 0.000 1.072 5 K HN 0.393 nan 8.250 nan 0.000 0.477 6 Y N 0.534 120.834 120.300 -0.000 0.000 2.468 6 Y HA 0.261 4.811 4.550 -0.000 0.000 0.342 6 Y C -0.110 175.790 175.900 -0.000 0.000 1.021 6 Y CA -0.945 57.156 58.100 -0.000 0.000 1.079 6 Y CB 1.424 39.885 38.460 -0.000 0.000 1.226 6 Y HN 0.246 nan 8.280 nan 0.000 0.460 7 K N 2.323 122.801 120.400 0.130 0.000 2.350 7 K HA 0.247 4.567 4.320 -0.000 0.000 0.279 7 K C -0.770 175.877 176.600 0.078 0.000 1.027 7 K CA -0.423 55.909 56.287 0.075 0.000 0.969 7 K CB 0.421 32.953 32.500 0.053 0.000 0.954 7 K HN 0.345 nan 8.250 nan 0.000 0.474 8 L N 0.000 121.254 121.223 0.052 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.864 54.840 0.040 0.000 0.813 8 L CB 0.000 42.077 42.059 0.030 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502