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 1unv_1_B DATA FIRST_RESID 6 DATA SEQUENCE EDKTEEILSK LYHIENELAR IKKLL 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.607 176.600 0.012 0.000 1.382 6 E CA 0.000 56.408 56.400 0.013 0.000 0.976 6 E CB 0.000 29.708 29.700 0.013 0.000 0.812 7 D N 0.787 121.194 120.400 0.010 0.000 4.036 7 D HA -0.181 4.462 4.640 0.004 0.000 0.184 7 D C 0.808 177.113 176.300 0.007 0.000 1.167 7 D CA 1.167 55.172 54.000 0.007 0.000 1.062 7 D CB -0.696 40.107 40.800 0.005 0.000 0.622 7 D HN 0.137 nan 8.370 nan 0.000 0.716 8 K N -0.260 120.143 120.400 0.004 0.000 2.057 8 K HA -0.029 4.294 4.320 0.004 0.000 0.207 8 K C 2.094 178.695 176.600 0.002 0.000 1.049 8 K CA 2.018 58.306 56.287 0.002 0.000 0.931 8 K CB -0.871 31.629 32.500 0.000 0.000 0.714 8 K HN 0.539 nan 8.250 nan 0.000 0.440 9 T N 1.396 115.951 114.554 0.002 0.000 2.649 9 T HA -0.203 4.150 4.350 0.004 0.000 0.268 9 T C 1.785 176.490 174.700 0.008 0.000 1.036 9 T CA 1.949 64.050 62.100 0.002 0.000 1.157 9 T CB -0.152 68.718 68.868 0.003 0.000 0.861 9 T HN 0.224 nan 8.240 nan 0.000 0.445 10 E N 0.438 120.648 120.200 0.017 0.000 2.216 10 E HA -0.013 4.340 4.350 0.004 0.000 0.192 10 E C 2.108 178.729 176.600 0.036 0.000 0.988 10 E CA 0.668 57.088 56.400 0.033 0.000 0.834 10 E CB -0.113 29.607 29.700 0.033 0.000 0.772 10 E HN 0.635 nan 8.360 nan 0.000 0.479 11 E N -0.037 120.175 120.200 0.021 0.000 2.150 11 E HA -0.147 4.205 4.350 0.004 0.000 0.193 11 E C 1.932 178.541 176.600 0.015 0.000 0.985 11 E CA 0.771 57.183 56.400 0.019 0.000 0.814 11 E CB -0.066 29.639 29.700 0.008 0.000 0.752 11 E HN 0.283 nan 8.360 nan 0.000 0.466 12 I N 0.925 121.497 120.570 0.003 0.000 2.142 12 I HA -0.326 3.847 4.170 0.004 0.000 0.240 12 I C 2.417 178.515 176.117 -0.032 0.000 1.078 12 I CA 1.000 62.292 61.300 -0.012 0.000 1.343 12 I CB -0.266 37.721 38.000 -0.020 0.000 1.046 12 I HN 0.218 nan 8.210 nan 0.000 0.405 13 L N 0.436 121.638 121.223 -0.035 0.000 2.010 13 L HA -0.334 4.009 4.340 0.004 0.000 0.219 13 L C 2.780 179.643 176.870 -0.012 0.000 1.077 13 L CA 2.176 56.967 54.840 -0.082 0.000 0.773 13 L CB -0.970 41.082 42.059 -0.013 0.000 0.892 13 L HN 0.415 nan 8.230 nan 0.000 0.436 14 S N -0.677 115.100 115.700 0.128 0.000 2.387 14 S HA -0.159 4.314 4.470 0.004 0.000 0.226 14 S C 1.979 176.687 174.600 0.181 0.000 1.026 14 S CA 0.839 59.176 58.200 0.228 0.000 0.972 14 S CB -0.199 63.094 63.200 0.154 0.000 0.814 14 S HN 0.350 nan 8.310 nan 0.000 0.477 15 K N 0.652 121.107 120.400 0.092 0.000 2.217 15 K HA 0.152 4.475 4.320 0.004 0.000 0.202 15 K C 2.034 178.690 176.600 0.094 0.000 1.051 15 K CA 0.886 57.233 56.287 0.099 0.000 0.952 15 K CB -0.384 32.141 32.500 0.042 0.000 0.736 15 K HN 0.408 nan 8.250 nan 0.000 0.453 16 L N -0.138 121.085 121.223 0.000 0.000 1.989 16 L HA -0.250 4.092 4.340 0.004 0.000 0.211 16 L C 2.261 179.121 176.870 -0.017 0.000 1.071 16 L CA 1.561 56.359 54.840 -0.070 0.000 0.749 16 L CB -0.660 41.276 42.059 -0.205 0.000 0.890 16 L HN 0.134 nan 8.230 nan 0.000 0.431 17 Y N -0.798 119.532 120.300 0.049 0.000 2.128 17 Y HA -0.331 4.221 4.550 0.004 0.000 0.284 17 Y C 2.797 178.732 175.900 0.058 0.000 1.154 17 Y CA 1.885 60.011 58.100 0.043 0.000 1.149 17 Y CB -0.982 37.504 38.460 0.044 0.000 0.976 17 Y HN 0.234 nan 8.280 nan 0.000 0.505 18 H N -0.127 119.045 119.070 0.171 0.000 2.357 18 H HA -0.209 4.347 4.556 0.001 0.000 0.296 18 H C 2.063 177.427 175.328 0.060 0.000 1.108 18 H CA 2.401 58.503 56.048 0.090 0.000 1.273 18 H CB -0.518 29.281 29.762 0.061 0.000 1.367 18 H HN 0.330 nan 8.280 nan 0.000 0.498 19 I N 0.200 120.794 120.570 0.041 0.000 2.202 19 I HA -0.230 3.942 4.170 0.004 0.000 0.242 19 I C 2.415 178.497 176.117 -0.058 0.000 1.091 19 I CA 1.569 62.843 61.300 -0.044 0.000 1.368 19 I CB -0.334 37.673 38.000 0.012 0.000 1.058 19 I HN 0.404 nan 8.210 nan 0.000 0.410 20 E N 0.757 120.955 120.200 -0.003 0.000 2.114 20 E HA -0.270 4.082 4.350 0.004 0.000 0.199 20 E C 1.896 178.489 176.600 -0.010 0.000 1.008 20 E CA 1.547 57.952 56.400 0.010 0.000 0.810 20 E CB -0.246 29.494 29.700 0.067 0.000 0.739 20 E HN 0.466 nan 8.360 nan 0.000 0.456 21 N N 0.870 119.559 118.700 -0.019 0.000 2.084 21 N HA -0.157 4.586 4.740 0.004 0.000 0.190 21 N C 1.575 177.023 175.510 -0.104 0.000 1.030 21 N CA 1.183 54.205 53.050 -0.048 0.000 0.849 21 N CB -0.199 38.264 38.487 -0.041 0.000 1.012 21 N HN 0.309 nan 8.380 nan 0.000 0.423 22 E N 0.413 120.496 120.200 -0.195 0.000 2.106 22 E HA -0.073 4.280 4.350 0.004 0.000 0.192 22 E C 2.001 178.547 176.600 -0.091 0.000 0.984 22 E CA 0.519 56.819 56.400 -0.168 0.000 0.806 22 E CB -0.144 29.416 29.700 -0.234 0.000 0.750 22 E HN 0.313 nan 8.360 nan 0.000 0.458 23 L N 0.855 122.035 121.223 -0.072 0.000 2.017 23 L HA -0.176 4.167 4.340 0.004 0.000 0.208 23 L C 2.662 179.516 176.870 -0.028 0.000 1.073 23 L CA 1.112 55.929 54.840 -0.039 0.000 0.745 23 L CB -0.539 41.503 42.059 -0.029 0.000 0.894 23 L HN 0.144 nan 8.230 nan 0.000 0.432 24 A N 0.029 122.834 122.820 -0.026 0.000 1.933 24 A HA -0.246 4.076 4.320 0.004 0.000 0.218 24 A C 2.434 180.007 177.584 -0.018 0.000 1.175 24 A CA 1.788 53.816 52.037 -0.015 0.000 0.628 24 A CB -0.594 18.401 19.000 -0.009 0.000 0.814 24 A HN 0.353 nan 8.150 nan 0.000 0.444 25 R N -0.195 120.289 120.500 -0.027 0.000 2.081 25 R HA -0.122 4.221 4.340 0.004 0.000 0.235 25 R C 1.907 178.195 176.300 -0.019 0.000 1.131 25 R CA 1.821 57.907 56.100 -0.023 0.000 0.960 25 R CB -0.490 29.793 30.300 -0.029 0.000 0.856 25 R HN 0.539 nan 8.270 nan 0.000 0.436 26 I N 1.107 121.664 120.570 -0.022 0.000 2.118 26 I HA -0.348 3.825 4.170 0.004 0.000 0.241 26 I C 2.671 178.781 176.117 -0.012 0.000 1.070 26 I CA 1.585 62.875 61.300 -0.016 0.000 1.327 26 I CB -0.381 37.609 38.000 -0.017 0.000 1.034 26 I HN 0.198 nan 8.210 nan 0.000 0.405 27 K N 1.403 121.795 120.400 -0.012 0.000 2.063 27 K HA -0.249 4.074 4.320 0.004 0.000 0.208 27 K C 2.215 178.811 176.600 -0.007 0.000 1.048 27 K CA 1.876 58.158 56.287 -0.008 0.000 0.928 27 K CB -0.091 32.404 32.500 -0.008 0.000 0.713 27 K HN 0.425 nan 8.250 nan 0.000 0.442 28 K N 1.467 121.862 120.400 -0.007 0.000 2.062 28 K HA -0.109 4.214 4.320 0.004 0.000 0.205 28 K C 2.295 178.892 176.600 -0.005 0.000 1.051 28 K CA 0.991 57.274 56.287 -0.006 0.000 0.941 28 K CB -0.618 31.879 32.500 -0.006 0.000 0.719 28 K HN 0.175 nan 8.250 nan 0.000 0.440 29 L N 1.743 122.963 121.223 -0.006 0.000 1.978 29 L HA -0.121 4.222 4.340 0.004 0.000 0.218 29 L C 1.120 177.987 176.870 -0.004 0.000 1.075 29 L CA 1.404 56.242 54.840 -0.005 0.000 0.767 29 L CB -0.602 41.454 42.059 -0.005 0.000 0.890 29 L HN 0.206 nan 8.230 nan 0.000 0.434 30 L N 0.000 121.220 121.223 -0.004 0.000 0.000 30 L HA 0.000 4.343 4.340 0.004 0.000 0.000 30 L CA 0.000 54.838 54.840 -0.004 0.000 0.000 30 L CB 0.000 42.057 42.059 -0.004 0.000 0.000 30 L HN 0.000 nan 8.230 nan 0.000 0.000