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_A 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 0.000 177.046 176.870 0.293 0.000 1.165 3 L CA 0.000 54.932 54.840 0.154 0.000 0.813 3 L CB 0.000 42.102 42.059 0.071 0.000 0.961 4 T N -2.902 111.784 114.554 0.220 0.000 2.950 4 T HA 0.543 4.890 4.350 -0.005 0.000 0.288 4 T C -2.407 172.427 174.700 0.224 0.000 1.035 4 T CA -2.046 60.160 62.100 0.177 0.000 1.028 4 T CB 2.223 71.132 68.868 0.068 0.000 1.109 4 T HN 0.279 nan 8.240 nan 0.000 0.514 5 P HA -0.049 nan 4.420 nan 0.000 0.218 5 P C 1.122 178.490 177.300 0.114 0.000 1.148 5 P CA 1.162 64.353 63.100 0.152 0.000 0.822 5 P CB -0.154 31.568 31.700 0.037 0.000 0.784 6 N N -0.888 117.854 118.700 0.071 0.000 2.223 6 N HA -0.134 4.603 4.740 -0.005 0.000 0.185 6 N C 1.159 176.725 175.510 0.094 0.000 1.016 6 N CA 0.676 53.770 53.050 0.074 0.000 0.863 6 N CB -0.327 38.182 38.487 0.036 0.000 0.983 6 N HN 0.141 nan 8.380 nan 0.000 0.429 7 D N 0.856 121.305 120.400 0.082 0.000 2.178 7 D HA -0.067 4.570 4.640 -0.005 0.000 0.202 7 D C 1.817 178.146 176.300 0.048 0.000 0.974 7 D CA 0.781 54.815 54.000 0.057 0.000 0.841 7 D CB 0.019 40.854 40.800 0.059 0.000 0.953 7 D HN 0.384 nan 8.370 nan 0.000 0.478 8 I N -0.084 120.535 120.570 0.081 0.000 2.500 8 I HA -0.116 4.050 4.170 -0.005 0.000 0.252 8 I C 1.429 177.586 176.117 0.067 0.000 1.142 8 I CA 0.249 61.587 61.300 0.064 0.000 1.451 8 I CB -0.189 37.855 38.000 0.073 0.000 1.093 8 I HN 0.040 nan 8.210 nan 0.000 0.430 9 H N 3.483 122.557 119.070 0.008 0.000 3.004 9 H HA -0.074 4.479 4.556 -0.005 0.000 0.316 9 H C 0.117 175.437 175.328 -0.014 0.000 1.014 9 H CA 0.294 56.342 56.048 0.001 0.000 1.454 9 H CB 0.322 30.086 29.762 0.003 0.000 1.472 9 H HN 0.237 nan 8.280 nan 0.000 0.571 10 N N 2.106 120.508 118.700 -0.496 0.000 2.708 10 N HA -0.246 4.491 4.740 -0.005 0.000 0.249 10 N C -0.493 174.898 175.510 -0.199 0.000 1.097 10 N CA 0.993 53.823 53.050 -0.367 0.000 0.710 10 N CB -0.890 37.328 38.487 -0.449 0.000 1.032 10 N HN 0.577 nan 8.380 nan 0.000 0.551 11 K N 0.953 121.253 120.400 -0.166 0.000 2.350 11 K HA 0.338 4.655 4.320 -0.005 0.000 0.279 11 K C 0.449 176.830 176.600 -0.364 0.000 1.027 11 K CA 0.072 56.205 56.287 -0.258 0.000 0.969 11 K CB 0.526 32.889 32.500 -0.229 0.000 0.954 11 K HN 0.276 nan 8.250 nan 0.000 0.474 12 T N 0.138 114.396 114.554 -0.494 0.000 2.907 12 T HA 0.746 5.092 4.350 -0.005 0.000 0.290 12 T C -0.613 173.642 174.700 -0.740 0.000 1.066 12 T CA -0.805 61.037 62.100 -0.430 0.000 1.012 12 T CB 0.611 69.393 68.868 -0.143 0.000 1.184 12 T HN 0.309 nan 8.240 nan 0.000 0.522 13 F N -0.844 119.120 119.950 0.024 0.000 2.650 13 F HA 0.565 5.089 4.527 -0.005 0.000 0.320 13 F C 0.645 176.458 175.800 0.023 0.000 1.091 13 F CA -1.166 56.851 58.000 0.028 0.000 0.962 13 F CB 1.533 40.558 39.000 0.042 0.000 1.363 13 F HN 0.563 nan 8.300 nan 0.000 0.482 14 T N 1.509 116.190 114.554 0.212 0.000 2.940 14 T HA 0.097 4.444 4.350 -0.005 0.000 0.309 14 T C -0.071 174.696 174.700 0.112 0.000 1.056 14 T CA -0.261 61.910 62.100 0.119 0.000 1.137 14 T CB 0.078 69.001 68.868 0.092 0.000 0.976 14 T HN 0.315 nan 8.240 nan 0.000 0.547 15 K N 2.005 122.455 120.400 0.083 0.000 2.382 15 K HA 0.378 4.695 4.320 -0.005 0.000 0.275 15 K C 0.156 176.795 176.600 0.064 0.000 1.009 15 K CA -0.112 56.220 56.287 0.075 0.000 0.970 15 K CB 0.607 33.146 32.500 0.065 0.000 0.934 15 K HN 0.469 nan 8.250 nan 0.000 0.479 16 S N 2.332 118.068 115.700 0.059 0.000 2.543 16 S HA 0.316 4.783 4.470 -0.005 0.000 0.271 16 S C -1.489 173.159 174.600 0.080 0.000 1.148 16 S CA -0.901 57.332 58.200 0.055 0.000 0.914 16 S CB 0.486 63.684 63.200 -0.004 0.000 1.096 16 S HN 0.443 nan 8.310 nan 0.000 0.471 17 F N 5.365 125.302 119.950 -0.022 0.000 2.495 17 F HA 0.461 4.985 4.527 -0.005 0.000 0.365 17 F C 1.374 177.152 175.800 -0.036 0.000 1.090 17 F CA 0.313 58.301 58.000 -0.021 0.000 1.235 17 F CB 0.048 39.038 39.000 -0.018 0.000 1.119 17 F HN 0.901 nan 8.300 nan 0.000 0.562 18 R N 2.221 122.237 120.500 -0.808 0.000 3.875 18 R HA -0.185 4.152 4.340 -0.005 0.000 0.321 18 R C 0.599 176.698 176.300 -0.335 0.000 1.196 18 R CA 0.477 56.193 56.100 -0.640 0.000 0.868 18 R CB -2.332 27.535 30.300 -0.721 0.000 1.333 18 R HN 0.885 nan 8.270 nan 0.000 0.522 19 G N -0.096 108.571 108.800 -0.221 0.000 2.653 19 G HA2 0.285 4.242 3.960 -0.005 0.000 0.265 19 G HA3 0.285 4.242 3.960 -0.005 0.000 0.265 19 G C -0.207 174.629 174.900 -0.108 0.000 1.237 19 G CA -0.530 44.449 45.100 -0.201 0.000 0.946 19 G HN 0.130 nan 8.290 nan 0.000 0.522 20 Y N -0.065 120.169 120.300 -0.109 0.000 2.597 20 Y HA 0.049 4.595 4.550 -0.006 0.000 0.336 20 Y C 1.330 177.187 175.900 -0.072 0.000 1.216 20 Y CA -0.594 57.442 58.100 -0.107 0.000 1.463 20 Y CB 0.328 38.705 38.460 -0.139 0.000 1.303 20 Y HN 0.420 nan 8.280 nan 0.000 0.576 21 D N 3.135 123.596 120.400 0.103 0.000 2.531 21 D HA -0.087 4.550 4.640 -0.005 0.000 0.239 21 D C 0.500 176.834 176.300 0.056 0.000 1.144 21 D CA 0.290 54.320 54.000 0.051 0.000 0.869 21 D CB 0.696 41.508 40.800 0.019 0.000 1.160 21 D HN 0.759 nan 8.370 nan 0.000 0.484 22 E N 2.458 122.696 120.200 0.064 0.000 2.077 22 E HA -0.185 4.161 4.350 -0.005 0.000 0.193 22 E C 1.055 177.696 176.600 0.069 0.000 0.989 22 E CA 1.033 57.481 56.400 0.081 0.000 0.800 22 E CB 0.225 29.971 29.700 0.076 0.000 0.746 22 E HN 0.508 nan 8.360 nan 0.000 0.452 23 D N 0.438 120.867 120.400 0.049 0.000 2.183 23 D HA -0.097 4.540 4.640 -0.005 0.000 0.203 23 D C 1.590 177.916 176.300 0.044 0.000 0.969 23 D CA 0.796 54.822 54.000 0.044 0.000 0.842 23 D CB -0.053 40.767 40.800 0.033 0.000 0.957 23 D HN 0.243 nan 8.370 nan 0.000 0.484 24 E N 0.133 120.350 120.200 0.029 0.000 2.107 24 E HA -0.074 4.273 4.350 -0.005 0.000 0.191 24 E C 2.203 178.826 176.600 0.039 0.000 0.982 24 E CA 0.407 56.817 56.400 0.016 0.000 0.809 24 E CB 0.216 29.895 29.700 -0.035 0.000 0.756 24 E HN 0.049 nan 8.360 nan 0.000 0.459 25 V N 1.844 121.780 119.914 0.036 0.000 2.358 25 V HA -0.278 3.838 4.120 -0.005 0.000 0.246 25 V C 1.714 177.904 176.094 0.160 0.000 1.047 25 V CA 1.962 64.309 62.300 0.079 0.000 1.035 25 V CB -0.593 31.265 31.823 0.057 0.000 0.658 25 V HN 0.291 nan 8.190 nan 0.000 0.452 26 N N -0.305 118.470 118.700 0.125 0.000 2.188 26 N HA -0.214 4.522 4.740 -0.005 0.000 0.184 26 N C 1.943 177.507 175.510 0.089 0.000 1.018 26 N CA 1.185 54.297 53.050 0.103 0.000 0.858 26 N CB -0.091 38.436 38.487 0.067 0.000 0.989 26 N HN 0.603 nan 8.380 nan 0.000 0.426 27 E N 0.613 120.869 120.200 0.093 0.000 2.051 27 E HA -0.221 4.125 4.350 -0.005 0.000 0.192 27 E C 1.663 178.337 176.600 0.124 0.000 0.991 27 E CA 0.930 57.384 56.400 0.090 0.000 0.799 27 E CB -0.073 29.674 29.700 0.079 0.000 0.748 27 E HN 0.301 nan 8.360 nan 0.000 0.449 28 F N 1.111 121.057 119.950 -0.006 0.000 2.186 28 F HA -0.084 4.441 4.527 -0.004 0.000 0.299 28 F C 1.845 177.651 175.800 0.009 0.000 1.090 28 F CA 1.138 59.131 58.000 -0.012 0.000 1.307 28 F CB -0.104 38.869 39.000 -0.045 0.000 1.019 28 F HN 0.015 nan 8.300 nan 0.000 0.489 29 L N -0.369 120.865 121.223 0.018 0.000 2.201 29 L HA -0.154 4.183 4.340 -0.005 0.000 0.212 29 L C 2.673 179.500 176.870 -0.073 0.000 1.105 29 L CA 0.906 55.708 54.840 -0.064 0.000 0.775 29 L CB -1.062 41.037 42.059 0.066 0.000 0.913 29 L HN 0.231 nan 8.230 nan 0.000 0.440 30 A N -0.336 122.467 122.820 -0.029 0.000 1.930 30 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 30 A C 2.213 179.764 177.584 -0.055 0.000 1.175 30 A CA 1.624 53.657 52.037 -0.006 0.000 0.627 30 A CB -0.363 18.650 19.000 0.022 0.000 0.815 30 A HN 0.378 nan 8.150 nan 0.000 0.443 31 Q N -0.072 119.654 119.800 -0.123 0.000 2.046 31 Q HA -0.094 4.242 4.340 -0.005 0.000 0.200 31 Q C 1.863 177.736 176.000 -0.212 0.000 0.975 31 Q CA 2.136 57.847 55.803 -0.153 0.000 0.836 31 Q CB -0.533 28.098 28.738 -0.177 0.000 0.896 31 Q HN 0.319 nan 8.270 nan 0.000 0.428 32 V N 0.920 120.612 119.914 -0.370 0.000 2.287 32 V HA -0.288 3.828 4.120 -0.005 0.000 0.248 32 V C 2.522 178.566 176.094 -0.083 0.000 1.053 32 V CA 2.289 64.410 62.300 -0.298 0.000 1.027 32 V CB -0.736 30.843 31.823 -0.406 0.000 0.646 32 V HN 0.430 nan 8.190 nan 0.000 0.447 33 R N 0.393 120.870 120.500 -0.038 0.000 2.080 33 R HA -0.243 4.094 4.340 -0.005 0.000 0.236 33 R C 2.477 178.812 176.300 0.058 0.000 1.137 33 R CA 2.305 58.443 56.100 0.064 0.000 0.943 33 R CB -0.341 30.005 30.300 0.077 0.000 0.846 33 R HN 0.530 nan 8.270 nan 0.000 0.431 34 K N 0.068 120.477 120.400 0.014 0.000 2.009 34 K HA -0.185 4.132 4.320 -0.005 0.000 0.210 34 K C 1.389 177.999 176.600 0.015 0.000 1.049 34 K CA 2.184 58.475 56.287 0.007 0.000 0.929 34 K CB -0.128 32.369 32.500 -0.006 0.000 0.714 34 K HN 0.192 nan 8.250 nan 0.000 0.440 35 D N -0.550 119.859 120.400 0.015 0.000 2.183 35 D HA -0.134 4.502 4.640 -0.005 0.000 0.203 35 D C 1.678 178.036 176.300 0.096 0.000 0.969 35 D CA 0.815 54.833 54.000 0.031 0.000 0.842 35 D CB -0.217 40.586 40.800 0.006 0.000 0.957 35 D HN 0.357 nan 8.370 nan 0.000 0.484 36 Y N 1.626 121.900 120.300 -0.044 0.000 2.200 36 Y HA -0.171 4.378 4.550 -0.002 0.000 0.290 36 Y C 2.227 178.112 175.900 -0.025 0.000 1.137 36 Y CA 1.189 59.271 58.100 -0.031 0.000 1.163 36 Y CB 0.316 38.758 38.460 -0.031 0.000 0.988 36 Y HN -0.057 nan 8.280 nan 0.000 0.518 37 E N 0.416 120.601 120.200 -0.026 0.000 2.058 37 E HA -0.257 4.089 4.350 -0.005 0.000 0.194 37 E C 2.095 178.641 176.600 -0.089 0.000 0.997 37 E CA 1.714 58.053 56.400 -0.103 0.000 0.801 37 E CB -0.204 29.466 29.700 -0.051 0.000 0.746 37 E HN 0.551 nan 8.360 nan 0.000 0.450 38 I N 0.395 120.941 120.570 -0.041 0.000 2.163 38 I HA -0.264 3.903 4.170 -0.005 0.000 0.243 38 I C 2.558 178.652 176.117 -0.039 0.000 1.085 38 I CA 0.862 62.144 61.300 -0.030 0.000 1.347 38 I CB -0.215 37.780 38.000 -0.009 0.000 1.044 38 I HN 0.061 nan 8.210 nan 0.000 0.408 39 V N 0.924 120.817 119.914 -0.035 0.000 2.427 39 V HA -0.211 3.906 4.120 -0.005 0.000 0.248 39 V C 2.246 178.292 176.094 -0.080 0.000 1.051 39 V CA 1.623 63.903 62.300 -0.033 0.000 1.048 39 V CB -0.066 31.766 31.823 0.014 0.000 0.666 39 V HN 0.307 nan 8.190 nan 0.000 0.456 40 L N 0.327 121.454 121.223 -0.159 0.000 2.056 40 L HA -0.139 4.198 4.340 -0.005 0.000 0.207 40 L C 2.764 179.566 176.870 -0.114 0.000 1.078 40 L CA 2.142 56.871 54.840 -0.184 0.000 0.749 40 L CB -0.620 41.254 42.059 -0.309 0.000 0.901 40 L HN 0.446 nan 8.230 nan 0.000 0.433 41 R N 0.665 121.108 120.500 -0.095 0.000 2.081 41 R HA -0.219 4.118 4.340 -0.005 0.000 0.235 41 R C 2.162 178.433 176.300 -0.048 0.000 1.131 41 R CA 1.697 57.758 56.100 -0.065 0.000 0.960 41 R CB -0.369 29.897 30.300 -0.056 0.000 0.856 41 R HN 0.001 nan 8.270 nan 0.000 0.436 42 K N 1.145 121.520 120.400 -0.042 0.000 2.057 42 K HA -0.142 4.174 4.320 -0.005 0.000 0.207 42 K C 2.016 178.599 176.600 -0.029 0.000 1.049 42 K CA 2.073 58.343 56.287 -0.029 0.000 0.931 42 K CB -0.180 32.307 32.500 -0.021 0.000 0.714 42 K HN 0.329 nan 8.250 nan 0.000 0.440 43 K N -0.580 119.799 120.400 -0.035 0.000 2.063 43 K HA -0.132 4.184 4.320 -0.005 0.000 0.208 43 K C 1.738 178.319 176.600 -0.030 0.000 1.048 43 K CA 1.987 58.255 56.287 -0.031 0.000 0.928 43 K CB -0.345 32.133 32.500 -0.037 0.000 0.713 43 K HN 0.159 nan 8.250 nan 0.000 0.442 44 T N 0.873 115.404 114.554 -0.038 0.000 2.759 44 T HA -0.174 4.173 4.350 -0.005 0.000 0.269 44 T C 1.628 176.312 174.700 -0.026 0.000 1.042 44 T CA 1.698 63.777 62.100 -0.034 0.000 1.140 44 T CB -0.154 68.689 68.868 -0.041 0.000 0.864 44 T HN 0.448 nan 8.240 nan 0.000 0.455 45 E N 0.377 120.561 120.200 -0.025 0.000 2.072 45 E HA -0.045 4.302 4.350 -0.005 0.000 0.191 45 E C 2.103 178.693 176.600 -0.016 0.000 0.985 45 E CA 0.715 57.103 56.400 -0.020 0.000 0.801 45 E CB -0.114 29.574 29.700 -0.020 0.000 0.750 45 E HN 0.423 nan 8.360 nan 0.000 0.452 46 L N 0.573 121.786 121.223 -0.016 0.000 2.156 46 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 46 L C 2.334 179.197 176.870 -0.011 0.000 1.095 46 L CA 0.963 55.796 54.840 -0.012 0.000 0.770 46 L CB -0.215 41.838 42.059 -0.010 0.000 0.914 46 L HN 0.139 nan 8.230 nan 0.000 0.439 47 E N 0.268 120.460 120.200 -0.013 0.000 2.058 47 E HA -0.238 4.109 4.350 -0.005 0.000 0.194 47 E C 2.315 178.909 176.600 -0.011 0.000 0.997 47 E CA 1.293 57.686 56.400 -0.012 0.000 0.801 47 E CB -0.175 29.516 29.700 -0.014 0.000 0.746 47 E HN 0.499 nan 8.360 nan 0.000 0.450 48 A N 1.285 124.098 122.820 -0.012 0.000 1.930 48 A HA -0.180 4.136 4.320 -0.005 0.000 0.217 48 A C 1.965 179.543 177.584 -0.009 0.000 1.175 48 A CA 1.124 53.154 52.037 -0.011 0.000 0.627 48 A CB -0.179 18.814 19.000 -0.013 0.000 0.815 48 A HN -0.009 nan 8.150 nan 0.000 0.443 49 K N -0.278 120.117 120.400 -0.009 0.000 2.057 49 K HA -0.058 4.258 4.320 -0.005 0.000 0.206 49 K C 2.007 178.603 176.600 -0.006 0.000 1.050 49 K CA 1.280 57.563 56.287 -0.007 0.000 0.935 49 K CB -0.525 31.971 32.500 -0.007 0.000 0.715 49 K HN 0.331 nan 8.250 nan 0.000 0.439 50 V N 2.166 122.076 119.914 -0.006 0.000 2.252 50 V HA -0.321 3.796 4.120 -0.005 0.000 0.249 50 V C 1.925 178.016 176.094 -0.005 0.000 1.056 50 V CA 2.047 64.344 62.300 -0.005 0.000 1.022 50 V CB -0.650 31.170 31.823 -0.005 0.000 0.641 50 V HN 0.338 nan 8.190 nan 0.000 0.445 51 N N -0.271 118.426 118.700 -0.006 0.000 2.025 51 N HA -0.139 4.598 4.740 -0.005 0.000 0.194 51 N C 1.280 176.787 175.510 -0.005 0.000 1.044 51 N CA 1.243 54.289 53.050 -0.006 0.000 0.851 51 N CB -0.302 38.181 38.487 -0.006 0.000 1.036 51 N HN 0.656 nan 8.380 nan 0.000 0.422 52 E N 0.000 120.197 120.200 -0.006 0.000 0.000 52 E HA 0.000 4.347 4.350 -0.005 0.000 0.000 52 E CA 0.000 56.397 56.400 -0.005 0.000 0.000 52 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 52 E HN 0.000 nan 8.360 nan 0.000 0.000