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 1cfs_1_C DATA FIRST_RESID 1 DATA SEQUENCE GLYEWGGARI T 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 0.000 174.872 174.900 -0.047 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 2 L N -0.151 121.038 121.223 -0.057 0.000 3.601 2 L HA -0.329 4.011 4.340 0.000 0.000 0.469 2 L C 1.643 178.556 176.870 0.073 0.000 1.294 2 L CA 0.300 55.087 54.840 -0.089 0.000 0.829 2 L CB -1.786 39.983 42.059 -0.483 0.000 1.628 2 L HN 0.655 nan 8.230 nan 0.000 0.868 3 Y N 0.616 120.946 120.300 0.050 0.000 2.096 3 Y HA -0.336 4.214 4.550 0.000 0.000 0.278 3 Y C 2.223 178.197 175.900 0.123 0.000 1.192 3 Y CA 2.580 60.722 58.100 0.071 0.000 1.143 3 Y CB 0.047 38.536 38.460 0.048 0.000 0.963 3 Y HN 0.476 nan 8.280 nan 0.000 0.505 4 E N -1.244 119.044 120.200 0.147 0.000 2.153 4 E HA -0.252 4.098 4.350 0.000 0.000 0.194 4 E C 1.753 178.405 176.600 0.087 0.000 0.988 4 E CA 1.205 57.681 56.400 0.126 0.000 0.811 4 E CB -0.396 29.441 29.700 0.228 0.000 0.746 4 E HN 0.613 nan 8.360 nan 0.000 0.466 5 W N 0.424 121.658 121.300 -0.109 0.000 2.388 5 W HA 0.024 4.684 4.660 -0.000 0.000 0.294 5 W C 1.520 177.965 176.519 -0.123 0.000 1.212 5 W CA 1.484 58.776 57.345 -0.089 0.000 1.271 5 W CB -0.712 28.714 29.460 -0.056 0.000 1.126 5 W HN 0.199 nan 8.180 nan 0.000 0.535 6 G N -0.274 108.547 108.800 0.034 0.000 2.593 6 G HA2 0.257 4.217 3.960 0.000 0.000 0.237 6 G HA3 0.257 4.217 3.960 0.000 0.000 0.237 6 G C 0.470 175.387 174.900 0.028 0.000 1.312 6 G CA 0.200 45.269 45.100 -0.052 0.000 0.896 6 G HN 1.272 nan 8.290 nan 0.000 0.574 7 G N -1.503 107.302 108.800 0.008 0.000 2.860 7 G HA2 0.407 4.367 3.960 0.000 0.000 0.553 7 G HA3 0.407 4.367 3.960 0.000 0.000 0.553 7 G C 0.877 175.792 174.900 0.024 0.000 1.439 7 G CA 1.223 46.340 45.100 0.028 0.000 0.879 7 G HN 2.713 nan 8.290 nan 0.000 0.545 8 A N 0.431 123.265 122.820 0.024 0.000 2.624 8 A HA 0.436 4.756 4.320 0.000 0.000 0.231 8 A C 1.042 178.634 177.584 0.012 0.000 1.034 8 A CA 1.680 53.727 52.037 0.016 0.000 0.754 8 A CB 0.024 19.035 19.000 0.018 0.000 0.953 8 A HN 0.971 nan 8.150 nan 0.000 0.509 9 R N 1.330 121.833 120.500 0.006 0.000 2.795 9 R HA 0.481 4.821 4.340 0.000 0.000 0.275 9 R C 0.297 176.597 176.300 -0.000 0.000 0.981 9 R CA -0.858 55.242 56.100 0.000 0.000 0.917 9 R CB 1.439 31.740 30.300 0.001 0.000 1.202 9 R HN 0.677 nan 8.270 nan 0.000 0.469 10 I N 0.679 121.246 120.570 -0.005 0.000 2.617 10 I HA -0.134 4.036 4.170 0.000 0.000 0.256 10 I C 0.441 176.557 176.117 -0.001 0.000 1.167 10 I CA 1.034 62.332 61.300 -0.004 0.000 1.469 10 I CB -0.081 37.914 38.000 -0.008 0.000 1.098 10 I HN 0.986 nan 8.210 nan 0.000 0.436 11 T N 0.000 114.554 114.554 -0.001 0.000 0.000 11 T HA 0.000 4.350 4.350 0.000 0.000 0.000 11 T CA 0.000 62.102 62.100 0.004 0.000 0.000 11 T CB 0.000 68.873 68.868 0.007 0.000 0.000 11 T HN 0.000 nan 8.240 nan 0.000 0.000