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 1aq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMEEDPCE CKSIVKFQTK VEELINTLQQ KLEAVAKRIE ALENKII 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.988 3.960 0.047 0.000 0.244 1 G C 0.000 174.946 174.900 0.077 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 S N -0.059 115.695 115.700 0.091 0.000 2.570 2 S HA 0.337 4.896 4.470 0.147 0.000 0.286 2 S C -0.656 174.075 174.600 0.219 0.000 1.099 2 S CA -0.635 57.645 58.200 0.134 0.000 0.913 2 S CB 1.970 65.206 63.200 0.059 0.000 1.085 2 S HN -0.044 8.307 8.310 0.069 0.000 0.480 3 H N 1.177 120.248 119.070 0.000 0.000 2.767 3 H HA 0.117 4.673 4.556 -0.000 0.000 0.380 3 H C -0.803 174.524 175.328 -0.001 0.000 1.409 3 H CA 0.308 56.356 56.048 -0.000 0.000 1.463 3 H CB 0.582 30.344 29.762 0.001 0.000 1.514 3 H HN 0.239 8.716 8.280 0.328 0.000 0.619 4 M N 0.260 119.926 119.600 0.110 0.000 3.189 4 M HA 0.181 4.695 4.480 0.056 0.000 0.365 4 M C -1.306 175.021 176.300 0.045 0.000 1.447 4 M CA 0.414 55.747 55.300 0.056 0.000 0.739 4 M CB 0.195 32.810 32.600 0.025 0.000 1.411 4 M HN 0.277 8.614 8.290 0.079 0.000 0.494 5 E N -1.166 119.073 120.200 0.064 0.000 2.586 5 E HA 0.015 4.382 4.350 0.029 0.000 0.225 5 E C -0.246 176.382 176.600 0.047 0.000 1.064 5 E CA 0.547 56.974 56.400 0.044 0.000 1.695 5 E CB 1.112 30.835 29.700 0.039 0.000 2.917 5 E HN 0.030 8.449 8.360 0.099 0.000 1.096 6 E N 0.075 120.317 120.200 0.070 0.000 2.605 6 E HA -0.067 4.306 4.350 0.037 0.000 0.255 6 E C -1.007 175.606 176.600 0.022 0.000 1.369 6 E CA 0.401 56.828 56.400 0.045 0.000 1.017 6 E CB 0.771 30.502 29.700 0.051 0.000 1.086 6 E HN -0.071 8.356 8.360 0.112 0.000 0.605 7 D N -0.130 120.274 120.400 0.006 0.000 4.028 7 D HA -0.099 4.539 4.640 -0.003 0.000 0.233 7 D C -1.378 174.924 176.300 0.003 0.000 1.080 7 D CA -0.235 53.765 54.000 -0.001 0.000 1.181 7 D CB 0.238 41.033 40.800 -0.008 0.000 0.815 7 D HN -0.185 8.188 8.370 0.004 0.000 0.401 8 P HA -0.036 4.387 4.420 0.005 0.000 0.211 8 P C -0.511 176.788 177.300 -0.001 0.000 1.191 8 P CA 1.503 64.605 63.100 0.003 0.000 0.909 8 P CB 0.634 32.336 31.700 0.003 0.000 0.770 9 C N -2.026 117.273 119.300 -0.002 0.000 2.778 9 C HA 0.223 4.678 4.460 -0.007 0.000 0.252 9 C C -1.576 173.411 174.990 -0.005 0.000 1.693 9 C CA -0.878 58.137 59.018 -0.005 0.000 1.724 9 C CB -0.871 26.867 27.740 -0.003 0.000 3.153 9 C HN -0.324 7.906 8.230 -0.000 0.000 0.493 10 E N -3.201 116.996 120.200 -0.005 0.000 2.440 10 E HA -0.390 4.185 4.350 -0.002 -0.226 0.246 10 E C 0.221 176.824 176.600 0.006 0.000 1.165 10 E CA 0.962 57.361 56.400 -0.002 0.000 0.726 10 E CB -2.111 27.583 29.700 -0.009 0.000 1.271 10 E HN 0.267 8.635 8.360 -0.005 -0.011 0.397 11 C N -3.539 115.764 119.300 0.005 0.000 2.397 11 C HA -0.302 4.163 4.460 0.009 0.000 0.282 11 C C 1.118 176.117 174.990 0.014 0.000 1.252 11 C CA 2.111 61.134 59.018 0.009 0.000 1.811 11 C CB -0.962 26.782 27.740 0.006 0.000 2.027 11 C HN 0.473 8.695 8.230 0.003 0.010 0.503 12 K N -4.468 115.941 120.400 0.014 0.000 2.440 12 K HA 0.133 4.467 4.320 0.023 0.000 0.207 12 K C 0.355 176.973 176.600 0.031 0.000 1.112 12 K CA 0.480 56.779 56.287 0.020 0.000 1.036 12 K CB 0.935 33.441 32.500 0.012 0.000 0.935 12 K HN -0.057 8.161 8.250 0.010 0.037 0.564 13 S N 1.705 117.422 115.700 0.028 0.000 2.425 13 S HA -0.181 4.316 4.470 0.045 0.000 0.225 13 S C 1.239 175.882 174.600 0.071 0.000 1.024 13 S CA 3.507 61.730 58.200 0.039 0.000 0.951 13 S CB 0.051 63.258 63.200 0.012 0.000 0.796 13 S HN -0.768 7.402 8.310 0.018 0.150 0.498 14 I N 1.286 121.890 120.570 0.057 0.000 2.480 14 I HA -0.274 3.930 4.170 0.058 0.000 0.251 14 I C 1.053 177.270 176.117 0.167 0.000 1.124 14 I CA 4.044 65.394 61.300 0.083 0.000 1.444 14 I CB 0.438 38.457 38.000 0.032 0.000 1.098 14 I HN -0.196 8.036 8.210 0.037 0.000 0.428 15 V N -2.056 117.921 119.914 0.106 0.000 2.951 15 V HA -0.353 3.828 4.120 0.102 0.000 0.255 15 V C 1.053 177.196 176.094 0.080 0.000 1.088 15 V CA 3.173 65.526 62.300 0.089 0.000 1.109 15 V CB -1.021 30.831 31.823 0.049 0.000 0.724 15 V HN -0.065 8.169 8.190 0.073 0.000 0.471 16 K N 1.421 121.876 120.400 0.092 0.000 2.062 16 K HA -0.239 4.102 4.320 0.035 0.000 0.205 16 K C 1.425 178.079 176.600 0.090 0.000 1.051 16 K CA 2.898 59.227 56.287 0.069 0.000 0.941 16 K CB -0.549 31.991 32.500 0.067 0.000 0.719 16 K HN -0.483 7.684 8.250 0.097 0.141 0.440 17 F N 0.282 120.228 119.950 -0.006 0.000 2.234 17 F HA -0.260 4.264 4.527 -0.005 0.000 0.299 17 F C 1.413 177.210 175.800 -0.004 0.000 1.087 17 F CA 2.752 60.749 58.000 -0.005 0.000 1.340 17 F CB 0.125 39.122 39.000 -0.005 0.000 1.031 17 F HN -0.626 7.858 8.300 0.306 0.000 0.500 18 Q N -0.723 119.066 119.800 -0.018 0.000 2.061 18 Q HA -0.427 3.772 4.340 -0.235 0.000 0.204 18 Q C 2.267 178.137 176.000 -0.217 0.000 0.984 18 Q CA 3.343 59.063 55.803 -0.138 0.000 0.846 18 Q CB -0.297 28.469 28.738 0.047 0.000 0.902 18 Q HN -0.449 7.841 8.270 0.228 0.116 0.421 19 T N -0.392 114.083 114.554 -0.131 0.000 2.803 19 T HA -0.296 4.173 4.350 -0.090 -0.173 0.269 19 T C 1.606 176.207 174.700 -0.165 0.000 1.052 19 T CA 4.268 66.301 62.100 -0.112 0.000 1.136 19 T CB -0.524 68.306 68.868 -0.062 0.000 0.864 19 T HN -0.535 7.662 8.240 -0.072 0.000 0.467 20 K N -0.413 119.841 120.400 -0.244 0.000 2.148 20 K HA -0.135 4.090 4.320 -0.157 0.000 0.204 20 K C 2.155 178.570 176.600 -0.308 0.000 1.050 20 K CA 2.626 58.762 56.287 -0.253 0.000 0.942 20 K CB -0.690 31.640 32.500 -0.283 0.000 0.724 20 K HN -0.674 7.284 8.250 -0.270 0.130 0.446 21 V N -0.239 119.405 119.914 -0.450 0.000 2.871 21 V HA -0.297 3.650 4.120 -0.288 0.000 0.256 21 V C 1.923 177.908 176.094 -0.181 0.000 1.082 21 V CA 2.816 64.911 62.300 -0.341 0.000 1.105 21 V CB -0.059 31.498 31.823 -0.443 0.000 0.713 21 V HN -0.330 7.377 8.190 -0.569 0.141 0.473 22 E N 0.898 121.003 120.200 -0.158 0.000 2.046 22 E HA -0.296 4.008 4.350 -0.077 0.000 0.190 22 E C 2.463 179.018 176.600 -0.076 0.000 0.982 22 E CA 3.915 60.259 56.400 -0.093 0.000 0.800 22 E CB -0.189 29.463 29.700 -0.080 0.000 0.756 22 E HN -0.180 7.892 8.360 -0.193 0.172 0.449 23 E N -0.946 119.205 120.200 -0.081 0.000 2.112 23 E HA -0.226 4.096 4.350 -0.047 0.000 0.190 23 E C 2.544 179.109 176.600 -0.058 0.000 0.979 23 E CA 2.455 58.819 56.400 -0.060 0.000 0.814 23 E CB 0.059 29.725 29.700 -0.058 0.000 0.762 23 E HN -0.523 7.777 8.360 -0.100 0.000 0.460 24 L N 0.114 121.292 121.223 -0.076 0.000 2.027 24 L HA -0.257 4.054 4.340 -0.048 0.000 0.206 24 L C 1.728 178.570 176.870 -0.048 0.000 1.074 24 L CA 2.968 57.771 54.840 -0.062 0.000 0.745 24 L CB -0.045 41.965 42.059 -0.082 0.000 0.898 24 L HN -0.358 7.811 8.230 -0.102 0.000 0.433 25 I N -1.592 118.945 120.570 -0.055 0.000 2.208 25 I HA -0.654 3.498 4.170 -0.029 0.000 0.245 25 I C 1.198 177.298 176.117 -0.029 0.000 1.097 25 I CA 4.028 65.305 61.300 -0.037 0.000 1.363 25 I CB -0.243 37.733 38.000 -0.041 0.000 1.051 25 I HN -0.299 7.758 8.210 -0.075 0.108 0.413 26 N N -0.711 117.969 118.700 -0.032 0.000 2.120 26 N HA -0.346 4.382 4.740 -0.021 0.000 0.188 26 N C 1.893 177.390 175.510 -0.021 0.000 1.024 26 N CA 3.443 56.478 53.050 -0.025 0.000 0.852 26 N CB 0.092 38.563 38.487 -0.027 0.000 1.003 26 N HN -0.589 7.761 8.380 -0.041 0.005 0.424 27 T N 2.552 117.093 114.554 -0.023 0.000 2.833 27 T HA -0.255 4.085 4.350 -0.016 0.000 0.269 27 T C 1.828 176.519 174.700 -0.015 0.000 1.054 27 T CA 4.553 66.642 62.100 -0.018 0.000 1.135 27 T CB -0.366 68.489 68.868 -0.021 0.000 0.869 27 T HN -0.313 7.833 8.240 -0.029 0.077 0.466 28 L N 0.794 122.007 121.223 -0.016 0.000 2.056 28 L HA -0.317 4.017 4.340 -0.009 0.000 0.207 28 L C 1.633 178.497 176.870 -0.009 0.000 1.078 28 L CA 3.711 58.544 54.840 -0.011 0.000 0.749 28 L CB -0.234 41.818 42.059 -0.011 0.000 0.901 28 L HN -0.351 7.734 8.230 -0.020 0.133 0.433 29 Q N -2.232 117.561 119.800 -0.011 0.000 2.436 29 Q HA -0.330 4.006 4.340 -0.007 0.000 0.209 29 Q C 2.649 178.644 176.000 -0.008 0.000 0.965 29 Q CA 2.780 58.578 55.803 -0.009 0.000 0.910 29 Q CB -0.252 28.480 28.738 -0.010 0.000 0.980 29 Q HN -0.313 7.949 8.270 -0.013 0.000 0.491 30 Q N 0.161 119.956 119.800 -0.009 0.000 2.061 30 Q HA -0.199 4.136 4.340 -0.008 0.000 0.195 30 Q C 2.214 178.210 176.000 -0.007 0.000 0.967 30 Q CA 3.273 59.071 55.803 -0.008 0.000 0.829 30 Q CB 0.060 28.792 28.738 -0.010 0.000 0.900 30 Q HN -0.307 7.839 8.270 -0.011 0.118 0.450 31 K N -0.681 119.715 120.400 -0.007 0.000 2.362 31 K HA -0.255 4.062 4.320 -0.005 0.000 0.200 31 K C 2.732 179.330 176.600 -0.004 0.000 1.046 31 K CA 2.939 59.223 56.287 -0.005 0.000 0.952 31 K CB -0.191 32.306 32.500 -0.005 0.000 0.753 31 K HN -0.403 7.842 8.250 -0.008 0.000 0.466 32 L N -0.492 120.729 121.223 -0.004 0.000 2.068 32 L HA -0.223 4.115 4.340 -0.003 0.000 0.204 32 L C 0.922 177.790 176.870 -0.003 0.000 1.076 32 L CA 3.106 57.944 54.840 -0.004 0.000 0.753 32 L CB 0.065 42.122 42.059 -0.004 0.000 0.910 32 L HN -0.387 7.768 8.230 -0.005 0.072 0.439 33 E N -0.686 119.511 120.200 -0.004 0.000 2.338 33 E HA -0.303 4.046 4.350 -0.003 0.000 0.197 33 E C 1.858 178.456 176.600 -0.003 0.000 1.007 33 E CA 2.718 59.115 56.400 -0.004 0.000 0.849 33 E CB -0.153 29.544 29.700 -0.004 0.000 0.774 33 E HN -0.364 7.993 8.360 -0.005 0.000 0.506 34 A N -0.958 121.860 122.820 -0.004 0.000 1.984 34 A HA 0.029 4.347 4.320 -0.003 0.000 0.214 34 A C 1.704 179.286 177.584 -0.003 0.000 1.173 34 A CA 2.468 54.503 52.037 -0.003 0.000 0.673 34 A CB -0.209 18.789 19.000 -0.004 0.000 0.830 34 A HN -0.437 7.553 8.150 -0.004 0.157 0.453 35 V N -0.002 119.911 119.914 -0.002 0.000 2.407 35 V HA -0.420 3.699 4.120 -0.002 0.000 0.248 35 V C 1.666 177.759 176.094 -0.002 0.000 1.055 35 V CA 3.165 65.464 62.300 -0.002 0.000 1.049 35 V CB -0.608 31.214 31.823 -0.002 0.000 0.662 35 V HN -0.405 7.684 8.190 -0.003 0.100 0.455 36 A N -1.838 120.981 122.820 -0.002 0.000 2.015 36 A HA -0.279 4.040 4.320 -0.001 0.000 0.219 36 A C 1.771 179.354 177.584 -0.002 0.000 1.163 36 A CA 3.224 55.260 52.037 -0.002 0.000 0.646 36 A CB -0.672 18.327 19.000 -0.002 0.000 0.806 36 A HN -0.177 7.965 8.150 -0.002 0.007 0.448 37 K N -2.397 118.002 120.400 -0.002 0.000 2.228 37 K HA -0.140 4.418 4.320 -0.002 -0.238 0.202 37 K C 2.386 178.985 176.600 -0.002 0.000 1.051 37 K CA 2.769 59.055 56.287 -0.002 0.000 0.960 37 K CB -0.019 32.479 32.500 -0.002 0.000 0.743 37 K HN -0.412 7.691 8.250 -0.002 0.145 0.458 38 R N -0.854 119.645 120.500 -0.002 0.000 2.127 38 R HA -0.169 4.171 4.340 -0.001 0.000 0.217 38 R C 2.193 178.492 176.300 -0.001 0.000 1.074 38 R CA 2.624 58.724 56.100 -0.001 0.000 0.991 38 R CB -0.082 30.217 30.300 -0.001 0.000 0.895 38 R HN -0.507 7.617 8.270 -0.002 0.144 0.450 39 I N 0.141 120.710 120.570 -0.001 0.000 2.179 39 I HA -0.441 3.728 4.170 -0.001 0.000 0.242 39 I C 1.867 177.983 176.117 -0.001 0.000 1.088 39 I CA 3.311 64.610 61.300 -0.001 0.000 1.357 39 I CB -0.695 37.304 38.000 -0.001 0.000 1.051 39 I HN 0.117 8.244 8.210 -0.001 0.082 0.409 40 E N -0.573 119.627 120.200 -0.001 0.000 2.153 40 E HA -0.345 4.005 4.350 -0.001 0.000 0.194 40 E C 2.055 178.654 176.600 -0.001 0.000 0.988 40 E CA 2.968 59.368 56.400 -0.001 0.000 0.811 40 E CB -0.938 28.761 29.700 -0.001 0.000 0.746 40 E HN -0.323 8.037 8.360 -0.001 0.000 0.466 41 A N -0.271 122.548 122.820 -0.001 0.000 1.940 41 A HA -0.188 4.307 4.320 -0.001 -0.176 0.219 41 A C 1.838 179.421 177.584 -0.001 0.000 1.176 41 A CA 2.652 54.688 52.037 -0.001 0.000 0.631 41 A CB -0.446 18.554 19.000 -0.001 0.000 0.814 41 A HN -0.653 7.378 8.150 -0.001 0.118 0.446 42 L N -4.168 117.055 121.223 -0.001 0.000 2.240 42 L HA -0.152 4.187 4.340 -0.001 0.000 0.211 42 L C 2.283 179.153 176.870 -0.000 0.000 1.106 42 L CA 1.520 56.360 54.840 -0.001 0.000 0.793 42 L CB -1.271 40.787 42.059 -0.000 0.000 0.927 42 L HN -0.496 7.619 8.230 -0.001 0.114 0.446 43 E N -0.565 119.634 120.200 -0.001 0.000 2.338 43 E HA -0.355 3.995 4.350 -0.000 0.000 0.197 43 E C 2.705 179.304 176.600 -0.001 0.000 1.007 43 E CA 2.966 59.365 56.400 -0.001 0.000 0.849 43 E CB -0.872 28.828 29.700 -0.001 0.000 0.774 43 E HN -0.001 8.223 8.360 -0.001 0.135 0.506 44 N N 0.082 118.781 118.700 -0.001 0.000 2.396 44 N HA -0.163 4.577 4.740 -0.001 0.000 0.180 44 N C 0.931 176.441 175.510 -0.000 0.000 1.028 44 N CA 2.581 55.631 53.050 -0.001 0.000 0.893 44 N CB 0.045 38.532 38.487 -0.001 0.000 0.967 44 N HN -0.278 7.926 8.380 -0.001 0.175 0.440 45 K N -3.017 117.383 120.400 -0.000 0.000 2.380 45 K HA 0.068 4.388 4.320 -0.000 0.000 0.198 45 K C -0.119 176.481 176.600 -0.000 0.000 1.070 45 K CA 0.518 56.805 56.287 -0.000 0.000 1.040 45 K CB 0.450 32.950 32.500 -0.000 0.000 0.903 45 K HN -0.556 7.543 8.250 -0.000 0.151 0.549 46 I N -2.085 118.485 120.570 -0.000 0.000 3.854 46 I HA 0.017 4.186 4.170 -0.000 0.000 0.312 46 I C 0.799 176.916 176.117 -0.000 0.000 1.273 46 I CA -1.221 60.079 61.300 -0.000 0.000 1.298 46 I CB 0.522 38.522 38.000 -0.000 0.000 1.071 46 I HN -0.248 7.849 8.210 -0.000 0.113 0.428 47 I N 0.000 120.570 120.570 -0.000 0.000 0.000 47 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 47 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 47 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 47 I HN 0.000 8.114 8.210 -0.000 0.096 0.000