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 2wuj_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTPNDIHNKT FTKSFRGYDE DEVNEFLAQV RKDYEIVLRK KTELEAKVNE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 177.014 176.870 0.240 0.000 1.165 3 L CA 0.000 54.922 54.840 0.136 0.000 0.813 3 L CB 0.000 42.110 42.059 0.086 0.000 0.961 4 T N -2.561 112.098 114.554 0.176 0.000 2.912 4 T HA 0.492 4.843 4.350 0.003 0.000 0.280 4 T C -2.263 172.579 174.700 0.237 0.000 0.989 4 T CA -1.861 60.338 62.100 0.164 0.000 0.995 4 T CB 1.932 70.839 68.868 0.064 0.000 1.077 4 T HN 0.301 nan 8.240 nan 0.000 0.531 5 P HA -0.049 nan 4.420 nan 0.000 0.215 5 P C 1.527 178.906 177.300 0.132 0.000 1.153 5 P CA 0.883 64.097 63.100 0.191 0.000 0.853 5 P CB 0.025 31.759 31.700 0.058 0.000 0.788 6 N N -0.707 118.045 118.700 0.087 0.000 2.244 6 N HA -0.125 4.617 4.740 0.003 0.000 0.183 6 N C 1.163 176.737 175.510 0.106 0.000 1.016 6 N CA 1.040 54.148 53.050 0.095 0.000 0.866 6 N CB -0.561 37.962 38.487 0.061 0.000 0.980 6 N HN 0.165 nan 8.380 nan 0.000 0.430 7 D N 1.275 121.726 120.400 0.085 0.000 2.149 7 D HA -0.096 4.546 4.640 0.003 0.000 0.198 7 D C 2.031 178.362 176.300 0.051 0.000 0.990 7 D CA 0.594 54.628 54.000 0.056 0.000 0.839 7 D CB -0.118 40.716 40.800 0.056 0.000 0.948 7 D HN 0.345 nan 8.370 nan 0.000 0.460 8 I N 0.080 120.703 120.570 0.087 0.000 2.252 8 I HA -0.256 3.916 4.170 0.003 0.000 0.245 8 I C 2.366 178.535 176.117 0.086 0.000 1.102 8 I CA 0.904 62.248 61.300 0.075 0.000 1.385 8 I CB -0.214 37.832 38.000 0.076 0.000 1.064 8 I HN 0.026 nan 8.210 nan 0.000 0.414 9 H N 1.306 120.389 119.070 0.021 0.000 2.423 9 H HA -0.094 4.464 4.556 0.003 0.000 0.297 9 H C 1.782 177.108 175.328 -0.004 0.000 1.075 9 H CA 1.895 57.952 56.048 0.014 0.000 1.342 9 H CB -0.140 29.629 29.762 0.013 0.000 1.395 9 H HN 0.343 nan 8.280 nan 0.000 0.530 10 N N -0.407 118.253 118.700 -0.068 0.000 2.446 10 N HA -0.058 4.684 4.740 0.003 0.000 0.179 10 N C 0.235 175.639 175.510 -0.177 0.000 1.054 10 N CA -0.122 52.850 53.050 -0.130 0.000 0.905 10 N CB 0.279 38.745 38.487 -0.034 0.000 0.973 10 N HN 0.044 nan 8.380 nan 0.000 0.448 11 K N 2.124 122.411 120.400 -0.188 0.000 2.489 11 K HA 0.001 4.323 4.320 0.003 0.000 0.278 11 K C -0.109 176.195 176.600 -0.494 0.000 1.000 11 K CA 0.291 56.386 56.287 -0.319 0.000 1.012 11 K CB 0.346 32.668 32.500 -0.297 0.000 0.903 11 K HN 0.059 nan 8.250 nan 0.000 0.485 12 T N 0.370 114.587 114.554 -0.562 0.000 2.942 12 T HA 0.735 5.087 4.350 0.003 0.000 0.289 12 T C -0.558 173.632 174.700 -0.851 0.000 1.044 12 T CA -0.815 60.963 62.100 -0.537 0.000 1.023 12 T CB 0.614 69.344 68.868 -0.230 0.000 1.123 12 T HN 0.289 nan 8.240 nan 0.000 0.512 13 F N 0.220 120.176 119.950 0.009 0.000 2.588 13 F HA 0.539 5.067 4.527 0.003 0.000 0.310 13 F C 1.000 176.808 175.800 0.013 0.000 1.082 13 F CA -1.081 56.930 58.000 0.018 0.000 0.929 13 F CB 2.116 41.139 39.000 0.037 0.000 1.254 13 F HN 0.924 nan 8.300 nan 0.000 0.455 14 T N -0.580 114.083 114.554 0.181 0.000 2.802 14 T HA 0.382 4.734 4.350 0.003 0.000 0.305 14 T C -0.294 174.473 174.700 0.112 0.000 1.053 14 T CA -0.861 61.304 62.100 0.109 0.000 1.058 14 T CB 0.706 69.619 68.868 0.074 0.000 0.988 14 T HN 0.331 nan 8.240 nan 0.000 0.539 15 K N 1.087 121.528 120.400 0.069 0.000 2.156 15 K HA 0.668 4.990 4.320 0.003 0.000 0.250 15 K C -0.061 176.560 176.600 0.034 0.000 0.955 15 K CA -0.727 55.588 56.287 0.047 0.000 0.855 15 K CB 1.855 34.374 32.500 0.032 0.000 1.101 15 K HN 0.951 nan 8.250 nan 0.000 0.434 16 S N -0.468 115.243 115.700 0.018 0.000 2.651 16 S HA 0.401 4.872 4.470 0.003 0.000 0.279 16 S C 0.613 175.237 174.600 0.041 0.000 1.148 16 S CA -0.819 57.405 58.200 0.040 0.000 0.837 16 S CB 0.689 63.903 63.200 0.024 0.000 1.138 16 S HN 0.508 nan 8.310 nan 0.000 0.478 17 F N 1.401 121.335 119.950 -0.026 0.000 2.069 17 F HA 0.143 4.671 4.527 0.003 0.000 0.298 17 F C 1.525 177.307 175.800 -0.031 0.000 1.113 17 F CA 1.465 59.451 58.000 -0.023 0.000 1.214 17 F CB 0.111 39.097 39.000 -0.022 0.000 0.978 17 F HN 0.614 nan 8.300 nan 0.000 0.474 18 R N 0.778 121.390 120.500 0.187 0.000 2.346 18 R HA 0.405 4.747 4.340 0.003 0.000 0.309 18 R C -0.315 175.958 176.300 -0.045 0.000 1.119 18 R CA -0.064 56.078 56.100 0.069 0.000 1.112 18 R CB 0.048 30.424 30.300 0.127 0.000 1.132 18 R HN 0.363 nan 8.270 nan 0.000 0.538 19 G N 1.634 110.386 108.800 -0.079 0.000 3.016 19 G HA2 0.302 4.264 3.960 0.003 0.000 0.270 19 G HA3 0.302 4.264 3.960 0.003 0.000 0.270 19 G C -1.465 173.391 174.900 -0.074 0.000 1.352 19 G CA -0.445 44.580 45.100 -0.125 0.000 1.060 19 G HN 0.333 nan 8.290 nan 0.000 0.538 20 Y N -0.145 120.110 120.300 -0.075 0.000 2.310 20 Y HA 0.304 4.857 4.550 0.004 0.000 0.326 20 Y C 0.549 176.407 175.900 -0.069 0.000 1.151 20 Y CA -1.275 56.773 58.100 -0.087 0.000 1.195 20 Y CB 1.229 39.610 38.460 -0.132 0.000 1.210 20 Y HN 0.589 nan 8.280 nan 0.000 0.483 21 D N 1.985 122.449 120.400 0.107 0.000 2.520 21 D HA -0.045 4.597 4.640 0.003 0.000 0.243 21 D C 0.586 176.905 176.300 0.033 0.000 1.160 21 D CA 0.524 54.548 54.000 0.039 0.000 0.877 21 D CB 0.790 41.597 40.800 0.012 0.000 1.150 21 D HN 0.661 nan 8.370 nan 0.000 0.494 22 E N 2.224 122.448 120.200 0.038 0.000 2.106 22 E HA -0.162 4.189 4.350 0.003 0.000 0.192 22 E C 1.145 177.774 176.600 0.048 0.000 0.984 22 E CA 0.954 57.386 56.400 0.053 0.000 0.806 22 E CB 0.147 29.882 29.700 0.058 0.000 0.750 22 E HN 0.565 nan 8.360 nan 0.000 0.458 23 D N 0.906 121.327 120.400 0.034 0.000 2.117 23 D HA -0.148 4.494 4.640 0.003 0.000 0.197 23 D C 1.732 178.054 176.300 0.036 0.000 0.987 23 D CA 0.984 55.006 54.000 0.036 0.000 0.829 23 D CB -0.120 40.695 40.800 0.026 0.000 0.961 23 D HN 0.286 nan 8.370 nan 0.000 0.460 24 E N 0.338 120.547 120.200 0.014 0.000 2.077 24 E HA -0.103 4.249 4.350 0.003 0.000 0.193 24 E C 2.326 178.935 176.600 0.015 0.000 0.989 24 E CA 0.549 56.949 56.400 -0.001 0.000 0.800 24 E CB 0.114 29.781 29.700 -0.054 0.000 0.746 24 E HN 0.089 nan 8.360 nan 0.000 0.452 25 V N 1.845 121.755 119.914 -0.006 0.000 2.343 25 V HA -0.276 3.846 4.120 0.003 0.000 0.247 25 V C 1.737 177.907 176.094 0.127 0.000 1.051 25 V CA 2.015 64.328 62.300 0.023 0.000 1.036 25 V CB -0.637 31.163 31.823 -0.038 0.000 0.654 25 V HN 0.280 nan 8.190 nan 0.000 0.451 26 N N -0.342 118.424 118.700 0.110 0.000 2.188 26 N HA -0.171 4.571 4.740 0.003 0.000 0.184 26 N C 1.846 177.425 175.510 0.114 0.000 1.018 26 N CA 1.230 54.352 53.050 0.120 0.000 0.858 26 N CB -0.082 38.462 38.487 0.096 0.000 0.989 26 N HN 0.580 nan 8.380 nan 0.000 0.426 27 E N 0.166 120.431 120.200 0.107 0.000 2.106 27 E HA -0.161 4.191 4.350 0.003 0.000 0.192 27 E C 1.490 178.167 176.600 0.129 0.000 0.984 27 E CA 0.658 57.117 56.400 0.099 0.000 0.806 27 E CB -0.068 29.682 29.700 0.084 0.000 0.750 27 E HN 0.319 nan 8.360 nan 0.000 0.458 28 F N 1.378 121.323 119.950 -0.008 0.000 2.146 28 F HA -0.125 4.404 4.527 0.002 0.000 0.298 28 F C 1.854 177.658 175.800 0.007 0.000 1.096 28 F CA 1.194 59.184 58.000 -0.017 0.000 1.275 28 F CB -0.090 38.876 39.000 -0.056 0.000 1.008 28 F HN -0.089 nan 8.300 nan 0.000 0.480 29 L N -0.305 120.929 121.223 0.019 0.000 2.201 29 L HA -0.140 4.202 4.340 0.003 0.000 0.212 29 L C 2.655 179.491 176.870 -0.057 0.000 1.105 29 L CA 0.878 55.684 54.840 -0.057 0.000 0.775 29 L CB -1.078 41.046 42.059 0.108 0.000 0.913 29 L HN 0.244 nan 8.230 nan 0.000 0.440 30 A N -0.574 122.242 122.820 -0.006 0.000 1.929 30 A HA -0.230 4.092 4.320 0.003 0.000 0.216 30 A C 2.280 179.833 177.584 -0.053 0.000 1.176 30 A CA 1.377 53.420 52.037 0.011 0.000 0.628 30 A CB -0.362 18.664 19.000 0.044 0.000 0.816 30 A HN 0.444 nan 8.150 nan 0.000 0.444 31 Q N -0.218 119.511 119.800 -0.117 0.000 2.049 31 Q HA -0.104 4.238 4.340 0.003 0.000 0.198 31 Q C 1.980 177.858 176.000 -0.204 0.000 0.971 31 Q CA 1.769 57.484 55.803 -0.147 0.000 0.833 31 Q CB -0.144 28.500 28.738 -0.156 0.000 0.896 31 Q HN 0.407 nan 8.270 nan 0.000 0.434 32 V N 1.299 120.991 119.914 -0.370 0.000 2.343 32 V HA -0.286 3.836 4.120 0.003 0.000 0.247 32 V C 2.520 178.554 176.094 -0.099 0.000 1.051 32 V CA 2.191 64.310 62.300 -0.302 0.000 1.036 32 V CB -0.776 30.788 31.823 -0.432 0.000 0.654 32 V HN 0.398 nan 8.190 nan 0.000 0.451 33 R N 0.404 120.874 120.500 -0.050 0.000 2.073 33 R HA -0.198 4.144 4.340 0.003 0.000 0.234 33 R C 2.396 178.731 176.300 0.058 0.000 1.134 33 R CA 1.862 57.996 56.100 0.058 0.000 0.952 33 R CB -0.204 30.131 30.300 0.058 0.000 0.850 33 R HN 0.457 nan 8.270 nan 0.000 0.433 34 K N -0.035 120.368 120.400 0.004 0.000 2.097 34 K HA -0.121 4.201 4.320 0.003 0.000 0.206 34 K C 1.716 178.322 176.600 0.010 0.000 1.049 34 K CA 1.611 57.897 56.287 -0.002 0.000 0.933 34 K CB -0.060 32.428 32.500 -0.019 0.000 0.717 34 K HN 0.252 nan 8.250 nan 0.000 0.442 35 D N 0.079 120.486 120.400 0.012 0.000 2.097 35 D HA -0.166 4.476 4.640 0.003 0.000 0.197 35 D C 1.673 178.026 176.300 0.088 0.000 0.984 35 D CA 1.015 55.030 54.000 0.026 0.000 0.826 35 D CB -0.353 40.445 40.800 -0.003 0.000 0.973 35 D HN 0.243 nan 8.370 nan 0.000 0.460 36 Y N 1.348 121.619 120.300 -0.049 0.000 2.145 36 Y HA -0.239 4.312 4.550 0.001 0.000 0.286 36 Y C 2.471 178.356 175.900 -0.026 0.000 1.145 36 Y CA 1.684 59.764 58.100 -0.034 0.000 1.148 36 Y CB 0.220 38.660 38.460 -0.034 0.000 0.981 36 Y HN -0.051 nan 8.280 nan 0.000 0.507 37 E N 0.335 120.521 120.200 -0.023 0.000 2.110 37 E HA -0.220 4.132 4.350 0.003 0.000 0.193 37 E C 1.997 178.541 176.600 -0.094 0.000 0.988 37 E CA 1.558 57.884 56.400 -0.123 0.000 0.804 37 E CB -0.240 29.425 29.700 -0.058 0.000 0.745 37 E HN 0.618 nan 8.360 nan 0.000 0.458 38 I N 0.114 120.659 120.570 -0.041 0.000 2.202 38 I HA -0.224 3.948 4.170 0.003 0.000 0.242 38 I C 2.494 178.590 176.117 -0.035 0.000 1.091 38 I CA 0.692 61.973 61.300 -0.031 0.000 1.368 38 I CB -0.190 37.802 38.000 -0.013 0.000 1.058 38 I HN 0.112 nan 8.210 nan 0.000 0.410 39 V N 1.130 121.032 119.914 -0.020 0.000 2.427 39 V HA -0.226 3.896 4.120 0.003 0.000 0.248 39 V C 2.324 178.384 176.094 -0.057 0.000 1.051 39 V CA 1.678 63.970 62.300 -0.013 0.000 1.048 39 V CB -0.148 31.698 31.823 0.037 0.000 0.666 39 V HN 0.311 nan 8.190 nan 0.000 0.456 40 L N -0.169 120.972 121.223 -0.137 0.000 2.042 40 L HA -0.200 4.142 4.340 0.003 0.000 0.210 40 L C 2.841 179.647 176.870 -0.106 0.000 1.076 40 L CA 2.274 57.011 54.840 -0.172 0.000 0.749 40 L CB -0.715 41.154 42.059 -0.317 0.000 0.893 40 L HN 0.291 nan 8.230 nan 0.000 0.432 41 R N 0.589 121.034 120.500 -0.091 0.000 2.081 41 R HA -0.181 4.161 4.340 0.003 0.000 0.235 41 R C 2.308 178.582 176.300 -0.044 0.000 1.131 41 R CA 1.571 57.635 56.100 -0.061 0.000 0.960 41 R CB -0.033 30.235 30.300 -0.052 0.000 0.856 41 R HN 0.335 nan 8.270 nan 0.000 0.436 42 K N 0.303 120.681 120.400 -0.036 0.000 2.057 42 K HA -0.147 4.175 4.320 0.003 0.000 0.207 42 K C 2.193 178.780 176.600 -0.022 0.000 1.049 42 K CA 1.066 57.339 56.287 -0.023 0.000 0.931 42 K CB -0.136 32.355 32.500 -0.015 0.000 0.714 42 K HN 0.015 nan 8.250 nan 0.000 0.440 43 K N 1.039 121.423 120.400 -0.026 0.000 2.026 43 K HA -0.120 4.202 4.320 0.003 0.000 0.208 43 K C 1.887 178.473 176.600 -0.024 0.000 1.048 43 K CA 1.750 58.024 56.287 -0.021 0.000 0.929 43 K CB -0.276 32.209 32.500 -0.024 0.000 0.713 43 K HN 0.036 nan 8.250 nan 0.000 0.439 44 T N 1.446 115.980 114.554 -0.033 0.000 2.746 44 T HA -0.112 4.240 4.350 0.003 0.000 0.267 44 T C 1.668 176.355 174.700 -0.023 0.000 1.039 44 T CA 1.599 63.681 62.100 -0.030 0.000 1.142 44 T CB -0.085 68.760 68.868 -0.039 0.000 0.866 44 T HN 0.423 nan 8.240 nan 0.000 0.444 45 E N 0.531 120.717 120.200 -0.022 0.000 2.077 45 E HA -0.031 4.321 4.350 0.003 0.000 0.193 45 E C 2.197 178.789 176.600 -0.013 0.000 0.989 45 E CA 0.804 57.194 56.400 -0.017 0.000 0.800 45 E CB -0.234 29.456 29.700 -0.017 0.000 0.746 45 E HN 0.378 nan 8.360 nan 0.000 0.452 46 L N 1.062 122.278 121.223 -0.012 0.000 2.083 46 L HA -0.195 4.147 4.340 0.003 0.000 0.209 46 L C 2.358 179.223 176.870 -0.008 0.000 1.083 46 L CA 1.057 55.892 54.840 -0.008 0.000 0.752 46 L CB -0.226 41.830 42.059 -0.007 0.000 0.899 46 L HN 0.145 nan 8.230 nan 0.000 0.433 47 E N -0.098 120.096 120.200 -0.010 0.000 2.072 47 E HA -0.197 4.155 4.350 0.003 0.000 0.191 47 E C 2.299 178.894 176.600 -0.008 0.000 0.985 47 E CA 1.166 57.561 56.400 -0.008 0.000 0.801 47 E CB -0.096 29.598 29.700 -0.010 0.000 0.750 47 E HN 0.507 nan 8.360 nan 0.000 0.452 48 A N 1.901 124.715 122.820 -0.010 0.000 1.902 48 A HA -0.223 4.099 4.320 0.003 0.000 0.217 48 A C 2.095 179.674 177.584 -0.007 0.000 1.181 48 A CA 1.760 53.791 52.037 -0.009 0.000 0.623 48 A CB -0.387 18.607 19.000 -0.011 0.000 0.818 48 A HN 0.093 nan 8.150 nan 0.000 0.443 49 K N -0.374 120.022 120.400 -0.007 0.000 2.148 49 K HA -0.055 4.267 4.320 0.003 0.000 0.204 49 K C 1.584 178.182 176.600 -0.004 0.000 1.050 49 K CA 1.427 57.711 56.287 -0.006 0.000 0.942 49 K CB -0.157 32.339 32.500 -0.005 0.000 0.724 49 K HN 0.231 nan 8.250 nan 0.000 0.446 50 V N 1.724 121.635 119.914 -0.004 0.000 2.488 50 V HA -0.170 3.952 4.120 0.003 0.000 0.246 50 V C 1.782 177.874 176.094 -0.003 0.000 1.046 50 V CA 1.484 63.782 62.300 -0.003 0.000 1.053 50 V CB -0.512 31.309 31.823 -0.003 0.000 0.679 50 V HN 0.388 nan 8.190 nan 0.000 0.458 51 N N 0.298 118.996 118.700 -0.004 0.000 2.106 51 N HA -0.100 4.642 4.740 0.003 0.000 0.188 51 N C 1.201 176.708 175.510 -0.004 0.000 1.029 51 N CA 0.924 53.971 53.050 -0.004 0.000 0.848 51 N CB -0.285 38.199 38.487 -0.005 0.000 1.007 51 N HN 0.705 nan 8.380 nan 0.000 0.423 52 E N 0.000 120.197 120.200 -0.004 0.000 0.000 52 E HA 0.000 4.352 4.350 0.003 0.000 0.000 52 E CA 0.000 56.398 56.400 -0.004 0.000 0.000 52 E CB 0.000 29.697 29.700 -0.004 0.000 0.000 52 E HN 0.000 nan 8.360 nan 0.000 0.000