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 3he5_1_F DATA FIRST_RESID 0 DATA SEQUENCE SARNAYLRKK IARLKKDNLQ LERDEQNLEK IIANLRDEIA RLENEVA 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.045 0.000 1.055 0 S CA 0.000 58.218 58.200 0.030 0.000 1.107 0 S CB 0.000 63.216 63.200 0.026 0.000 0.593 1 A N 2.451 125.293 122.820 0.037 0.000 1.916 1 A HA -0.342 3.978 4.320 -0.000 0.000 0.224 1 A C 1.804 179.431 177.584 0.072 0.000 1.366 1 A CA 2.721 54.782 52.037 0.040 0.000 0.692 1 A CB -0.687 18.324 19.000 0.019 0.000 0.841 1 A HN 0.518 nan 8.150 nan 0.000 0.480 2 R N -1.166 119.379 120.500 0.075 0.000 2.112 2 R HA -0.016 4.324 4.340 -0.000 0.000 0.216 2 R C 1.899 178.298 176.300 0.166 0.000 1.080 2 R CA 1.148 57.325 56.100 0.128 0.000 0.996 2 R CB -0.218 30.132 30.300 0.084 0.000 0.902 2 R HN 0.621 nan 8.270 nan 0.000 0.449 3 N N 0.734 119.488 118.700 0.091 0.000 2.142 3 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 3 N C 1.595 177.132 175.510 0.044 0.000 1.023 3 N CA 1.524 54.608 53.050 0.057 0.000 0.852 3 N CB -0.197 38.310 38.487 0.033 0.000 0.998 3 N HN 0.267 nan 8.380 nan 0.000 0.424 4 A N 0.066 122.921 122.820 0.059 0.000 1.972 4 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 4 A C 2.050 179.671 177.584 0.063 0.000 1.169 4 A CA 1.155 53.221 52.037 0.047 0.000 0.635 4 A CB -0.955 18.076 19.000 0.052 0.000 0.810 4 A HN 0.524 nan 8.150 nan 0.000 0.446 5 Y N 0.443 120.743 120.300 -0.000 0.000 2.242 5 Y HA -0.096 4.454 4.550 -0.000 0.000 0.291 5 Y C 1.820 177.720 175.900 -0.000 0.000 1.137 5 Y CA 1.575 59.675 58.100 -0.000 0.000 1.181 5 Y CB -0.218 38.242 38.460 -0.000 0.000 0.989 5 Y HN 0.196 nan 8.280 nan 0.000 0.527 6 L N -0.150 120.935 121.223 -0.230 0.000 2.044 6 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 6 L C 2.599 179.345 176.870 -0.207 0.000 1.075 6 L CA 1.415 56.080 54.840 -0.291 0.000 0.747 6 L CB -0.579 41.432 42.059 -0.081 0.000 0.903 6 L HN 0.166 nan 8.230 nan 0.000 0.435 7 R N 0.507 120.941 120.500 -0.111 0.000 2.081 7 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 7 R C 2.283 178.529 176.300 -0.089 0.000 1.131 7 R CA 1.259 57.312 56.100 -0.077 0.000 0.960 7 R CB -0.262 30.015 30.300 -0.038 0.000 0.856 7 R HN 0.370 nan 8.270 nan 0.000 0.436 8 K N 0.626 120.968 120.400 -0.098 0.000 2.097 8 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 8 K C 2.141 178.668 176.600 -0.121 0.000 1.050 8 K CA 0.891 57.129 56.287 -0.082 0.000 0.938 8 K CB -0.036 32.437 32.500 -0.045 0.000 0.718 8 K HN 0.076 nan 8.250 nan 0.000 0.442 9 K N 1.496 121.760 120.400 -0.227 0.000 2.001 9 K HA -0.074 4.246 4.320 -0.000 0.000 0.208 9 K C 2.104 178.618 176.600 -0.143 0.000 1.048 9 K CA 1.044 57.192 56.287 -0.231 0.000 0.932 9 K CB -0.131 32.114 32.500 -0.425 0.000 0.715 9 K HN 0.049 nan 8.250 nan 0.000 0.437 10 I N 1.319 121.804 120.570 -0.141 0.000 2.181 10 I HA -0.353 3.817 4.170 -0.000 0.000 0.247 10 I C 2.462 178.542 176.117 -0.063 0.000 1.081 10 I CA 1.487 62.735 61.300 -0.088 0.000 1.340 10 I CB -0.400 37.554 38.000 -0.076 0.000 1.036 10 I HN 0.256 nan 8.210 nan 0.000 0.417 11 A N 0.610 123.393 122.820 -0.062 0.000 1.902 11 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 11 A C 2.400 179.962 177.584 -0.036 0.000 1.181 11 A CA 1.390 53.401 52.037 -0.042 0.000 0.623 11 A CB -0.509 18.469 19.000 -0.038 0.000 0.818 11 A HN 0.330 nan 8.150 nan 0.000 0.443 12 R N -0.729 119.745 120.500 -0.042 0.000 2.092 12 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 12 R C 2.035 178.318 176.300 -0.028 0.000 1.119 12 R CA 1.217 57.298 56.100 -0.031 0.000 0.970 12 R CB -0.482 29.799 30.300 -0.031 0.000 0.864 12 R HN 0.490 nan 8.270 nan 0.000 0.440 13 L N 0.723 121.924 121.223 -0.037 0.000 2.083 13 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 13 L C 2.158 179.014 176.870 -0.023 0.000 1.083 13 L CA 1.514 56.336 54.840 -0.030 0.000 0.752 13 L CB -0.169 41.867 42.059 -0.038 0.000 0.899 13 L HN 0.125 nan 8.230 nan 0.000 0.433 14 K N -0.337 120.048 120.400 -0.025 0.000 2.062 14 K HA -0.159 4.161 4.320 -0.000 0.000 0.205 14 K C 2.153 178.744 176.600 -0.015 0.000 1.051 14 K CA 0.933 57.208 56.287 -0.019 0.000 0.941 14 K CB -0.053 32.434 32.500 -0.021 0.000 0.719 14 K HN 0.070 nan 8.250 nan 0.000 0.440 15 K N 0.965 121.355 120.400 -0.015 0.000 2.103 15 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 15 K C 1.278 177.872 176.600 -0.010 0.000 1.048 15 K CA 1.754 58.034 56.287 -0.012 0.000 0.930 15 K CB -0.003 32.490 32.500 -0.011 0.000 0.716 15 K HN 0.100 nan 8.250 nan 0.000 0.444 16 D N 0.367 120.761 120.400 -0.011 0.000 2.097 16 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 16 D C 1.662 177.958 176.300 -0.008 0.000 0.989 16 D CA 0.838 54.834 54.000 -0.008 0.000 0.827 16 D CB -0.576 40.219 40.800 -0.009 0.000 0.966 16 D HN 0.270 nan 8.370 nan 0.000 0.456 17 N N 0.656 119.351 118.700 -0.009 0.000 2.094 17 N HA -0.154 4.586 4.740 -0.000 0.000 0.191 17 N C 1.992 177.498 175.510 -0.007 0.000 1.023 17 N CA 0.774 53.820 53.050 -0.008 0.000 0.857 17 N CB -0.149 38.332 38.487 -0.010 0.000 1.013 17 N HN 0.197 nan 8.380 nan 0.000 0.426 18 L N 0.569 121.788 121.223 -0.007 0.000 2.046 18 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 18 L C 2.745 179.612 176.870 -0.005 0.000 1.077 18 L CA 1.190 56.027 54.840 -0.006 0.000 0.747 18 L CB -0.608 41.447 42.059 -0.006 0.000 0.896 18 L HN 0.251 nan 8.230 nan 0.000 0.432 19 Q N 0.685 120.482 119.800 -0.005 0.000 2.030 19 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 19 Q C 2.184 178.183 176.000 -0.003 0.000 0.986 19 Q CA 1.804 57.605 55.803 -0.004 0.000 0.843 19 Q CB -0.371 28.364 28.738 -0.003 0.000 0.904 19 Q HN 0.430 nan 8.270 nan 0.000 0.420 20 L N 0.213 121.434 121.223 -0.003 0.000 2.079 20 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 20 L C 2.370 179.239 176.870 -0.003 0.000 1.081 20 L CA 1.620 56.459 54.840 -0.003 0.000 0.752 20 L CB -0.567 41.490 42.059 -0.003 0.000 0.896 20 L HN 0.325 nan 8.230 nan 0.000 0.433 21 E N -0.046 120.152 120.200 -0.003 0.000 2.106 21 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 21 E C 2.355 178.953 176.600 -0.003 0.000 0.984 21 E CA 0.776 57.174 56.400 -0.003 0.000 0.806 21 E CB -0.036 29.662 29.700 -0.003 0.000 0.750 21 E HN 0.465 nan 8.360 nan 0.000 0.458 22 R N 0.852 121.351 120.500 -0.003 0.000 2.073 22 R HA -0.132 4.207 4.340 -0.000 0.000 0.234 22 R C 1.907 178.206 176.300 -0.002 0.000 1.134 22 R CA 1.473 57.572 56.100 -0.002 0.000 0.952 22 R CB -0.158 30.141 30.300 -0.002 0.000 0.850 22 R HN 0.112 nan 8.270 nan 0.000 0.433 23 D N 0.326 120.725 120.400 -0.002 0.000 2.117 23 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 23 D C 1.707 178.007 176.300 -0.001 0.000 0.987 23 D CA 1.045 55.044 54.000 -0.001 0.000 0.829 23 D CB -0.218 40.581 40.800 -0.001 0.000 0.961 23 D HN 0.325 nan 8.370 nan 0.000 0.460 24 E N 0.185 120.384 120.200 -0.001 0.000 2.118 24 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 24 E C 1.673 178.272 176.600 -0.001 0.000 0.992 24 E CA 0.915 57.314 56.400 -0.001 0.000 0.804 24 E CB 0.198 29.897 29.700 -0.002 0.000 0.741 24 E HN 0.171 nan 8.360 nan 0.000 0.458 25 Q N -0.055 119.745 119.800 -0.001 0.000 2.269 25 Q HA -0.013 4.327 4.340 -0.000 0.000 0.201 25 Q C 1.678 177.677 176.000 -0.001 0.000 0.946 25 Q CA 0.562 56.364 55.803 -0.001 0.000 0.877 25 Q CB 0.006 28.743 28.738 -0.001 0.000 0.963 25 Q HN 0.336 nan 8.270 nan 0.000 0.472 26 N N 0.440 119.139 118.700 -0.001 0.000 2.300 26 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 26 N C 1.938 177.448 175.510 -0.001 0.000 1.016 26 N CA 0.557 53.607 53.050 -0.001 0.000 0.876 26 N CB 0.037 38.523 38.487 -0.001 0.000 0.979 26 N HN 0.217 nan 8.380 nan 0.000 0.432 27 L N 1.206 122.428 121.223 -0.001 0.000 2.109 27 L HA -0.052 4.287 4.340 -0.000 0.000 0.207 27 L C 2.009 178.879 176.870 -0.001 0.000 1.086 27 L CA 0.984 55.824 54.840 -0.001 0.000 0.760 27 L CB -0.241 41.817 42.059 -0.001 0.000 0.910 27 L HN 0.111 nan 8.230 nan 0.000 0.437 28 E N 0.095 120.295 120.200 -0.001 0.000 2.152 28 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 28 E C 2.110 178.709 176.600 -0.001 0.000 0.983 28 E CA 0.838 57.238 56.400 -0.001 0.000 0.818 28 E CB 0.120 29.819 29.700 -0.001 0.000 0.758 28 E HN 0.358 nan 8.360 nan 0.000 0.467 29 K N 0.643 121.043 120.400 -0.001 0.000 2.025 29 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 29 K C 2.053 178.653 176.600 -0.000 0.000 1.049 29 K CA 1.002 57.288 56.287 -0.001 0.000 0.933 29 K CB -0.024 32.476 32.500 -0.001 0.000 0.714 29 K HN 0.070 nan 8.250 nan 0.000 0.438 30 I N 0.863 121.433 120.570 -0.000 0.000 2.286 30 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 30 I C 2.137 178.253 176.117 -0.000 0.000 1.115 30 I CA 1.209 62.509 61.300 -0.000 0.000 1.392 30 I CB -0.272 37.727 38.000 -0.000 0.000 1.065 30 I HN 0.177 nan 8.210 nan 0.000 0.418 31 I N 0.787 121.357 120.570 -0.000 0.000 2.202 31 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 31 I C 2.866 178.983 176.117 -0.000 0.000 1.091 31 I CA 1.296 62.596 61.300 -0.000 0.000 1.368 31 I CB -0.446 37.553 38.000 -0.000 0.000 1.058 31 I HN 0.174 nan 8.210 nan 0.000 0.410 32 A N 0.818 123.637 122.820 -0.000 0.000 1.917 32 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 32 A C 2.088 179.672 177.584 -0.000 0.000 1.182 32 A CA 2.227 54.264 52.037 -0.000 0.000 0.633 32 A CB -0.954 18.046 19.000 -0.000 0.000 0.819 32 A HN 0.511 nan 8.150 nan 0.000 0.448 33 N N -0.420 118.280 118.700 -0.000 0.000 2.135 33 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 33 N C 1.765 177.275 175.510 -0.000 0.000 1.027 33 N CA 1.298 54.348 53.050 -0.000 0.000 0.849 33 N CB -0.223 38.264 38.487 -0.000 0.000 1.002 33 N HN 0.439 nan 8.380 nan 0.000 0.425 34 L N 1.237 122.460 121.223 -0.000 0.000 2.079 34 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 34 L C 2.515 179.385 176.870 -0.000 0.000 1.081 34 L CA 1.035 55.875 54.840 -0.000 0.000 0.752 34 L CB -0.279 41.780 42.059 -0.000 0.000 0.896 34 L HN 0.147 nan 8.230 nan 0.000 0.433 35 R N -0.177 120.323 120.500 -0.000 0.000 2.081 35 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 35 R C 1.967 178.267 176.300 -0.000 0.000 1.131 35 R CA 1.848 57.947 56.100 -0.000 0.000 0.960 35 R CB -0.393 29.907 30.300 -0.000 0.000 0.856 35 R HN 0.310 nan 8.270 nan 0.000 0.436 36 D N 0.484 120.884 120.400 -0.000 0.000 2.144 36 D HA -0.193 4.446 4.640 -0.000 0.000 0.200 36 D C 1.799 178.099 176.300 -0.000 0.000 0.978 36 D CA 1.280 55.280 54.000 -0.000 0.000 0.833 36 D CB 0.086 40.886 40.800 -0.000 0.000 0.961 36 D HN 0.245 nan 8.370 nan 0.000 0.470 37 E N -0.195 120.005 120.200 -0.000 0.000 2.058 37 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 37 E C 2.268 178.868 176.600 -0.000 0.000 0.997 37 E CA 1.177 57.577 56.400 -0.000 0.000 0.801 37 E CB -0.247 29.453 29.700 -0.000 0.000 0.746 37 E HN 0.393 nan 8.360 nan 0.000 0.450 38 I N 0.841 121.411 120.570 -0.000 0.000 2.226 38 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 38 I C 2.556 178.673 176.117 -0.000 0.000 1.100 38 I CA 0.936 62.236 61.300 -0.000 0.000 1.374 38 I CB -0.379 37.621 38.000 -0.000 0.000 1.057 38 I HN 0.257 nan 8.210 nan 0.000 0.413 39 A N 1.016 123.836 122.820 -0.000 0.000 1.865 39 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 39 A C 2.375 179.959 177.584 -0.000 0.000 1.191 39 A CA 1.815 53.852 52.037 -0.000 0.000 0.623 39 A CB -0.661 18.339 19.000 -0.000 0.000 0.826 39 A HN 0.329 nan 8.150 nan 0.000 0.444 40 R N -0.787 119.713 120.500 -0.000 0.000 2.120 40 R HA 0.019 4.358 4.340 -0.000 0.000 0.234 40 R C 2.056 178.356 176.300 -0.000 0.000 1.123 40 R CA 1.231 57.331 56.100 -0.000 0.000 0.975 40 R CB -0.418 29.882 30.300 -0.000 0.000 0.866 40 R HN 0.515 nan 8.270 nan 0.000 0.446 41 L N 0.466 121.689 121.223 -0.000 0.000 2.072 41 L HA -0.139 4.200 4.340 -0.000 0.000 0.205 41 L C 2.011 178.880 176.870 -0.000 0.000 1.079 41 L CA 1.326 56.166 54.840 -0.000 0.000 0.752 41 L CB -0.240 41.819 42.059 -0.000 0.000 0.906 41 L HN 0.213 nan 8.230 nan 0.000 0.436 42 E N -0.101 120.099 120.200 -0.000 0.000 2.153 42 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 42 E C 1.766 178.366 176.600 -0.000 0.000 0.988 42 E CA 1.002 57.402 56.400 -0.000 0.000 0.811 42 E CB -0.025 29.675 29.700 -0.000 0.000 0.746 42 E HN 0.458 nan 8.360 nan 0.000 0.466 43 N N 0.733 119.433 118.700 -0.000 0.000 2.171 43 N HA -0.144 4.596 4.740 -0.000 0.000 0.184 43 N C 1.722 177.232 175.510 -0.000 0.000 1.021 43 N CA 0.921 53.971 53.050 -0.000 0.000 0.854 43 N CB -0.203 38.284 38.487 -0.000 0.000 0.994 43 N HN 0.086 nan 8.380 nan 0.000 0.426 44 E N 0.867 121.067 120.200 -0.000 0.000 2.051 44 E HA -0.071 4.278 4.350 -0.000 0.000 0.192 44 E C 1.804 178.404 176.600 -0.000 0.000 0.991 44 E CA 0.773 57.173 56.400 -0.000 0.000 0.799 44 E CB -0.281 29.419 29.700 -0.000 0.000 0.748 44 E HN 0.028 nan 8.360 nan 0.000 0.449 45 V N 1.147 121.061 119.914 -0.000 0.000 2.287 45 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 45 V C 1.573 177.667 176.094 -0.000 0.000 1.053 45 V CA 1.230 63.530 62.300 -0.000 0.000 1.027 45 V CB -1.046 30.777 31.823 0.000 0.000 0.646 45 V HN 0.448 nan 8.190 nan 0.000 0.447 46 A N 0.000 122.820 122.820 -0.000 0.000 0.000 46 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 46 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 46 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 46 A HN 0.000 nan 8.150 nan 0.000 0.000