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 2obh_1_C DATA FIRST_RESID 847 DATA SEQUENCE NWKLLAKGLL IRERLK 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 847 N HA 0.000 nan 4.740 nan 0.000 0.220 847 N C 0.000 175.458 175.510 -0.087 0.000 1.280 847 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 847 N CB 0.000 38.376 38.487 -0.185 0.000 1.341 848 W N 2.843 124.143 121.300 -0.000 0.000 2.379 848 W HA 0.077 4.737 4.660 -0.000 0.000 0.307 848 W C 2.258 178.777 176.519 -0.000 0.000 1.200 848 W CA 1.153 58.498 57.345 -0.000 0.000 1.297 848 W CB 0.045 29.505 29.460 -0.000 0.000 1.140 848 W HN -0.010 nan 8.180 nan 0.000 0.507 849 K N -0.188 120.358 120.400 0.244 0.000 2.063 849 K HA -0.221 4.098 4.320 -0.001 0.000 0.208 849 K C 1.893 178.545 176.600 0.087 0.000 1.048 849 K CA 1.589 57.958 56.287 0.136 0.000 0.928 849 K CB -0.789 31.769 32.500 0.096 0.000 0.713 849 K HN 0.056 nan 8.250 nan 0.000 0.442 850 L N 1.420 122.679 121.223 0.060 0.000 1.989 850 L HA -0.187 4.152 4.340 -0.001 0.000 0.211 850 L C 1.874 178.756 176.870 0.020 0.000 1.071 850 L CA 1.684 56.538 54.840 0.024 0.000 0.749 850 L CB -0.363 41.694 42.059 -0.003 0.000 0.890 850 L HN 0.146 nan 8.230 nan 0.000 0.431 851 L N -0.884 120.347 121.223 0.014 0.000 2.056 851 L HA -0.130 4.209 4.340 -0.001 0.000 0.207 851 L C 2.688 179.587 176.870 0.049 0.000 1.078 851 L CA 1.064 55.907 54.840 0.007 0.000 0.749 851 L CB -1.043 40.988 42.059 -0.047 0.000 0.901 851 L HN 0.391 nan 8.230 nan 0.000 0.433 852 A N 1.579 124.457 122.820 0.097 0.000 1.877 852 A HA -0.244 4.075 4.320 -0.001 0.000 0.216 852 A C 2.326 179.946 177.584 0.059 0.000 1.186 852 A CA 2.154 54.249 52.037 0.098 0.000 0.620 852 A CB -0.455 18.619 19.000 0.123 0.000 0.822 852 A HN 0.543 nan 8.150 nan 0.000 0.443 853 K N -0.731 119.700 120.400 0.051 0.000 2.097 853 K HA 0.027 4.347 4.320 -0.001 0.000 0.205 853 K C 1.968 178.583 176.600 0.025 0.000 1.050 853 K CA 1.365 57.672 56.287 0.034 0.000 0.938 853 K CB -0.889 31.629 32.500 0.030 0.000 0.718 853 K HN 0.246 nan 8.250 nan 0.000 0.442 854 G N 2.269 111.082 108.800 0.022 0.000 2.476 854 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 854 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 854 G C 1.558 176.467 174.900 0.015 0.000 1.164 854 G CA 1.079 46.187 45.100 0.013 0.000 0.768 854 G HN 0.193 nan 8.290 nan 0.000 0.560 855 L N -0.286 120.951 121.223 0.022 0.000 2.046 855 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 855 L C 2.936 179.819 176.870 0.021 0.000 1.077 855 L CA 0.636 55.490 54.840 0.023 0.000 0.747 855 L CB -0.326 41.754 42.059 0.034 0.000 0.896 855 L HN 0.202 nan 8.230 nan 0.000 0.432 856 L N -0.756 120.481 121.223 0.023 0.000 2.109 856 L HA -0.191 4.149 4.340 -0.001 0.000 0.207 856 L C 2.440 179.319 176.870 0.014 0.000 1.086 856 L CA 1.042 55.894 54.840 0.019 0.000 0.760 856 L CB -0.265 41.806 42.059 0.021 0.000 0.910 856 L HN 0.202 nan 8.230 nan 0.000 0.437 857 I N -0.385 120.193 120.570 0.014 0.000 2.163 857 I HA -0.340 3.829 4.170 -0.001 0.000 0.243 857 I C 2.856 178.978 176.117 0.008 0.000 1.085 857 I CA 1.319 62.625 61.300 0.010 0.000 1.347 857 I CB -0.302 37.703 38.000 0.009 0.000 1.044 857 I HN 0.235 nan 8.210 nan 0.000 0.408 858 R N 0.751 121.256 120.500 0.009 0.000 2.083 858 R HA -0.251 4.088 4.340 -0.001 0.000 0.237 858 R C 2.263 178.568 176.300 0.007 0.000 1.137 858 R CA 1.857 57.962 56.100 0.007 0.000 0.951 858 R CB -0.133 30.172 30.300 0.007 0.000 0.851 858 R HN 0.162 nan 8.270 nan 0.000 0.434 859 E N 0.397 120.602 120.200 0.009 0.000 2.085 859 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 859 E C 2.035 178.640 176.600 0.007 0.000 0.994 859 E CA 1.552 57.957 56.400 0.009 0.000 0.801 859 E CB -0.005 29.702 29.700 0.011 0.000 0.743 859 E HN 0.256 nan 8.360 nan 0.000 0.453 860 R N -0.755 119.750 120.500 0.008 0.000 2.081 860 R HA -0.087 4.252 4.340 -0.001 0.000 0.235 860 R C 2.174 178.477 176.300 0.005 0.000 1.131 860 R CA 1.067 57.170 56.100 0.006 0.000 0.960 860 R CB -0.358 29.946 30.300 0.007 0.000 0.856 860 R HN 0.135 nan 8.270 nan 0.000 0.436 861 L N 1.122 122.348 121.223 0.005 0.000 2.191 861 L HA -0.101 4.239 4.340 -0.001 0.000 0.212 861 L C 1.257 178.129 176.870 0.004 0.000 1.103 861 L CA 1.597 56.440 54.840 0.004 0.000 0.769 861 L CB -0.624 41.438 42.059 0.004 0.000 0.908 861 L HN 0.103 nan 8.230 nan 0.000 0.438 862 K N 0.000 120.403 120.400 0.004 0.000 2.780 862 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 862 K CA 0.000 56.289 56.287 0.004 0.000 0.838 862 K CB 0.000 32.503 32.500 0.004 0.000 1.064 862 K HN 0.000 nan 8.250 nan 0.000 0.543