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 2k3u_1_B DATA FIRST_RESID 7 DATA SEQUENCE TTPDXGHXDD KDTLDLNTPV DK 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 7 T HA 0.000 4.351 4.350 0.002 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.101 62.100 0.002 0.000 1.349 7 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 T N 4.610 119.166 114.554 0.004 0.000 2.942 8 T HA 0.321 4.674 4.350 0.005 0.000 0.327 8 T C -2.475 172.228 174.700 0.006 0.000 1.360 8 T CA -0.901 61.202 62.100 0.005 0.000 1.055 8 T CB 1.008 69.880 68.868 0.007 0.000 1.261 8 T HN -0.126 8.116 8.240 0.003 0.000 0.485 9 P HA 0.043 4.466 4.420 0.006 0.000 0.265 9 P C -1.208 176.101 177.300 0.014 0.000 1.187 9 P CA -0.028 63.077 63.100 0.009 0.000 0.766 9 P CB 0.378 32.084 31.700 0.009 0.000 0.820 16 D N 0.921 121.337 120.400 0.026 0.000 2.563 16 D HA 0.095 4.739 4.640 0.007 0.000 0.237 16 D C -0.378 175.932 176.300 0.016 0.000 1.282 16 D CA 0.419 54.428 54.000 0.014 0.000 0.816 16 D CB 1.195 42.002 40.800 0.011 0.000 1.066 16 D HN 0.003 8.396 8.370 0.038 0.000 0.501 17 K N -1.228 119.185 120.400 0.023 0.000 2.504 17 K HA 0.163 4.491 4.320 0.014 0.000 0.203 17 K C 0.736 177.349 176.600 0.022 0.000 1.350 17 K CA 0.533 56.831 56.287 0.019 0.000 0.953 17 K CB 1.926 34.437 32.500 0.018 0.000 1.243 17 K HN -0.046 8.605 8.250 0.032 -0.382 0.534 18 D N 0.687 121.107 120.400 0.033 0.000 2.348 18 D HA -0.014 4.643 4.640 0.029 0.000 0.216 18 D C 0.186 176.499 176.300 0.021 0.000 0.970 18 D CA 1.088 55.109 54.000 0.035 0.000 0.889 18 D CB -0.510 40.330 40.800 0.067 0.000 0.912 18 D HN 0.037 8.863 8.370 0.043 -0.430 0.524 19 T N -0.473 114.087 114.554 0.011 0.000 2.898 19 T HA -0.274 4.071 4.350 -0.008 0.000 0.331 19 T C -0.408 174.292 174.700 -0.000 0.000 1.085 19 T CA 1.229 63.329 62.100 -0.000 0.000 1.129 19 T CB 0.747 69.613 68.868 -0.003 0.000 1.054 19 T HN -0.234 7.940 8.240 0.014 0.075 0.540 20 L N 5.168 126.387 121.223 -0.006 0.000 2.295 20 L HA 0.196 4.535 4.340 -0.001 0.000 0.285 20 L C -0.660 176.207 176.870 -0.005 0.000 1.035 20 L CA -0.211 54.627 54.840 -0.004 0.000 0.806 20 L CB 2.006 44.061 42.059 -0.006 0.000 1.214 20 L HN 0.002 8.225 8.230 -0.011 0.000 0.426 21 D N 6.247 126.645 120.400 -0.003 0.000 2.505 21 D HA 0.044 4.682 4.640 -0.004 0.000 0.242 21 D C -0.303 175.995 176.300 -0.003 0.000 1.136 21 D CA -1.404 52.594 54.000 -0.003 0.000 0.954 21 D CB -0.700 40.099 40.800 -0.001 0.000 1.002 21 D HN 0.396 8.765 8.370 -0.002 0.000 0.512 22 L N 1.167 122.388 121.223 -0.004 0.000 2.834 22 L HA -0.172 4.166 4.340 -0.003 0.000 0.252 22 L C -0.085 176.783 176.870 -0.003 0.000 1.152 22 L CA 0.930 55.768 54.840 -0.004 0.000 0.898 22 L CB -1.270 40.786 42.059 -0.005 0.000 1.078 22 L HN 0.303 8.530 8.230 -0.005 0.000 0.439 23 N N -3.741 114.957 118.700 -0.002 0.000 2.067 23 N HA 0.082 4.821 4.740 -0.002 0.000 0.227 23 N C -0.120 175.390 175.510 -0.001 0.000 1.348 23 N CA 0.160 53.209 53.050 -0.002 0.000 0.879 23 N CB 1.587 40.073 38.487 -0.002 0.000 1.109 23 N HN -0.152 8.096 8.380 -0.002 0.131 0.501 24 T N 1.557 116.110 114.554 -0.001 0.000 2.942 24 T HA 0.291 4.641 4.350 -0.000 0.000 0.327 24 T C -2.892 171.808 174.700 -0.000 0.000 1.360 24 T CA -2.025 60.075 62.100 -0.000 0.000 1.055 24 T CB 1.530 70.397 68.868 -0.000 0.000 1.261 24 T HN -0.719 7.520 8.240 -0.001 0.000 0.485 25 P HA 0.290 4.710 4.420 0.000 0.000 0.280 25 P C -0.960 176.340 177.300 0.001 0.000 1.272 25 P CA -0.385 62.715 63.100 0.000 0.000 0.819 25 P CB 0.651 32.351 31.700 0.000 0.000 1.122 26 V N -0.462 119.452 119.914 0.001 0.000 3.673 26 V HA -0.281 3.840 4.120 0.001 0.000 0.521 26 V C -0.677 175.418 176.094 0.001 0.000 0.682 26 V CA 1.035 63.336 62.300 0.001 0.000 2.075 26 V CB 0.783 32.607 31.823 0.001 0.000 2.486 26 V HN 0.063 8.254 8.190 0.001 0.000 0.514 27 D N 4.632 125.033 120.400 0.002 0.000 2.473 27 D HA 0.100 4.741 4.640 0.002 0.000 0.242 27 D C -0.167 176.134 176.300 0.002 0.000 1.106 27 D CA 0.063 54.064 54.000 0.002 0.000 0.854 27 D CB 0.591 41.393 40.800 0.003 0.000 1.192 27 D HN 0.049 8.421 8.370 0.002 0.000 0.503 28 K N 0.000 120.401 120.400 0.002 0.000 2.780 28 K HA 0.000 4.321 4.320 0.002 0.000 0.191 28 K CA 0.000 56.288 56.287 0.002 0.000 0.838 28 K CB 0.000 32.501 32.500 0.002 0.000 1.064 28 K HN 0.000 8.251 8.250 0.002 0.000 0.543