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 2c8y_1_A DATA FIRST_RESID -3 DATA SEQUENCE GEADCGLRPL FEKKSLEI 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -3 G C 0.000 174.902 174.900 0.003 0.000 0.946 -3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 -2 E N 1.593 121.795 120.200 0.004 0.000 2.384 -2 E HA 0.407 4.757 4.350 -0.000 0.000 0.266 -2 E C 1.619 178.222 176.600 0.005 0.000 1.012 -2 E CA 0.315 56.718 56.400 0.004 0.000 0.901 -2 E CB 1.197 30.900 29.700 0.005 0.000 0.967 -2 E HN 0.653 nan 8.360 nan 0.000 0.435 -1 A N 4.578 127.401 122.820 0.005 0.000 1.870 -1 A HA -0.256 4.063 4.320 -0.000 0.000 0.219 -1 A C 1.642 179.230 177.584 0.007 0.000 1.224 -1 A CA 2.265 54.305 52.037 0.005 0.000 0.650 -1 A CB -0.463 18.540 19.000 0.005 0.000 0.836 -1 A HN 0.781 nan 8.150 nan 0.000 0.454 0 D N -0.954 119.450 120.400 0.008 0.000 2.370 0 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 0 D C 0.558 176.865 176.300 0.012 0.000 1.143 0 D CA 0.206 54.212 54.000 0.010 0.000 0.834 0 D CB -0.642 40.164 40.800 0.010 0.000 0.944 0 D HN 0.610 nan 8.370 nan 0.000 0.504 1 C N -1.500 117.806 119.300 0.010 0.000 2.679 1 C HA 0.604 5.064 4.460 -0.000 0.000 0.417 1 C C 1.917 176.914 174.990 0.012 0.000 1.302 1 C CA 0.086 59.110 59.018 0.010 0.000 1.973 1 C CB 0.129 27.874 27.740 0.007 0.000 2.715 1 C HN 0.536 nan 8.230 nan 0.000 0.628 2 G N 2.567 111.375 108.800 0.014 0.000 2.162 2 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 2 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 2 G C -0.256 174.656 174.900 0.020 0.000 0.976 2 G CA 0.502 45.610 45.100 0.013 0.000 0.655 2 G HN 0.995 nan 8.290 nan 0.000 0.533 3 L N 0.753 121.992 121.223 0.027 0.000 2.280 3 L HA 0.532 4.871 4.340 -0.000 0.000 0.287 3 L C 0.788 177.690 176.870 0.054 0.000 1.023 3 L CA -0.898 53.965 54.840 0.039 0.000 0.819 3 L CB 1.318 43.396 42.059 0.031 0.000 1.212 3 L HN 0.072 nan 8.230 nan 0.000 0.420 4 R N 3.923 124.475 120.500 0.086 0.000 2.265 4 R HA 0.215 4.555 4.340 -0.000 0.000 0.314 4 R C -1.654 174.711 176.300 0.109 0.000 1.053 4 R CA -1.638 54.536 56.100 0.123 0.000 0.931 4 R CB 0.925 31.354 30.300 0.216 0.000 1.024 4 R HN 0.312 nan 8.270 nan 0.000 0.457 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.538 177.822 177.300 -0.027 0.000 1.150 5 P CA 1.372 64.484 63.100 0.020 0.000 0.843 5 P CB 0.242 31.948 31.700 0.010 0.000 0.787 6 L N -4.052 117.138 121.223 -0.056 0.000 2.628 6 L HA 0.179 4.519 4.340 -0.000 0.000 0.229 6 L C 0.941 177.396 176.870 -0.692 0.000 1.137 6 L CA 0.185 54.829 54.840 -0.327 0.000 0.909 6 L CB -0.128 41.692 42.059 -0.399 0.000 1.137 6 L HN -0.039 nan 8.230 nan 0.000 0.470 7 F N -1.119 118.831 119.950 -0.000 0.000 1.921 7 F HA 0.131 4.658 4.527 -0.000 0.000 0.221 7 F C 2.028 177.828 175.800 -0.000 0.000 1.250 7 F CA -0.322 57.678 58.000 -0.000 0.000 1.296 7 F CB -0.142 38.858 39.000 -0.000 0.000 1.897 7 F HN -0.304 nan 8.300 nan 0.000 0.209 8 E N 1.135 121.463 120.200 0.212 0.000 2.097 8 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 8 E C 1.830 178.468 176.600 0.063 0.000 1.000 8 E CA 1.669 58.134 56.400 0.108 0.000 0.804 8 E CB -0.247 29.501 29.700 0.080 0.000 0.740 8 E HN 0.226 nan 8.360 nan 0.000 0.454 9 K N 0.558 120.989 120.400 0.051 0.000 2.147 9 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 9 K C 0.845 177.447 176.600 0.004 0.000 1.049 9 K CA 1.245 57.545 56.287 0.021 0.000 0.936 9 K CB 0.122 32.630 32.500 0.014 0.000 0.722 9 K HN 0.000 nan 8.250 nan 0.000 0.446 10 K N -0.328 120.067 120.400 -0.009 0.000 2.373 10 K HA 0.102 4.422 4.320 -0.000 0.000 0.202 10 K C 0.141 176.736 176.600 -0.008 0.000 1.025 10 K CA 0.210 56.483 56.287 -0.024 0.000 1.115 10 K CB 0.990 33.451 32.500 -0.065 0.000 0.858 10 K HN 0.011 nan 8.250 nan 0.000 0.525 11 S N 1.137 116.848 115.700 0.019 0.000 3.682 11 S HA -0.143 4.327 4.470 -0.000 0.000 0.354 11 S C -0.172 174.454 174.600 0.043 0.000 1.034 11 S CA 0.160 58.381 58.200 0.035 0.000 1.084 11 S CB -1.397 61.815 63.200 0.021 0.000 0.903 11 S HN 0.309 nan 8.310 nan 0.000 0.470 12 L N 1.404 122.664 121.223 0.062 0.000 2.322 12 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 12 L C 0.934 177.961 176.870 0.261 0.000 1.036 12 L CA -0.804 54.098 54.840 0.104 0.000 0.807 12 L CB 1.197 43.251 42.059 -0.009 0.000 1.226 12 L HN 0.367 nan 8.230 nan 0.000 0.433 13 E N 2.696 123.025 120.200 0.215 0.000 2.504 13 E HA 0.606 4.955 4.350 -0.000 0.000 0.253 13 E C -0.636 176.094 176.600 0.218 0.000 1.151 13 E CA -0.678 55.825 56.400 0.172 0.000 0.972 13 E CB 2.474 32.223 29.700 0.080 0.000 1.247 13 E HN 0.487 nan 8.360 nan 0.000 0.519 14 I N 0.000 120.568 120.570 -0.004 0.000 0.000 14 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 14 I CA 0.000 61.298 61.300 -0.003 0.000 0.000 14 I CB 0.000 37.998 38.000 -0.003 0.000 0.000 14 I HN 0.000 nan 8.210 nan 0.000 0.000