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 1r2a_10_A DATA FIRST_RESID 1 DATA SEQUENCE HMGHIQIPPG LTELLQGYTV EVLRQQPPDL VDFAVEYFTR LREARR 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 H HA 0.000 4.572 4.556 0.027 0.000 0.296 1 H C 0.000 175.360 175.328 0.053 0.000 0.993 1 H CA 0.000 56.072 56.048 0.040 0.000 1.023 1 H CB 0.000 29.793 29.762 0.051 0.000 1.292 2 M N 1.412 121.135 119.600 0.206 0.000 3.616 2 M HA -0.136 4.423 4.480 0.132 0.000 0.163 2 M C -1.764 174.603 176.300 0.111 0.000 1.444 2 M CA 0.943 56.320 55.300 0.129 0.000 0.961 2 M CB -0.336 32.307 32.600 0.070 0.000 1.306 2 M HN 0.090 8.537 8.290 0.261 0.000 0.505 3 G N 1.649 110.571 108.800 0.204 0.000 1.885 3 G HA2 0.072 4.094 3.960 0.103 0.000 0.309 3 G HA3 0.072 4.047 3.960 0.024 0.000 0.309 3 G C -2.469 172.541 174.900 0.184 0.000 1.751 3 G CA 0.135 45.310 45.100 0.126 0.000 0.949 3 G HN 0.037 8.552 8.290 0.375 0.000 0.564 4 H N 2.305 121.386 119.070 0.017 0.000 2.258 4 H HA 0.313 4.888 4.556 0.033 0.000 0.185 4 H C 0.226 175.562 175.328 0.014 0.000 0.986 4 H CA 0.073 56.135 56.048 0.024 0.000 1.166 4 H CB 2.346 32.124 29.762 0.026 0.000 1.161 4 H HN 0.249 8.671 8.280 0.238 0.000 0.420 5 I N 1.474 122.139 120.570 0.159 0.000 2.493 5 I HA 0.129 4.333 4.170 0.057 0.000 0.298 5 I C -1.206 174.942 176.117 0.051 0.000 0.998 5 I CA -0.662 60.685 61.300 0.078 0.000 1.137 5 I CB 0.997 39.042 38.000 0.075 0.000 1.310 5 I HN -0.283 8.045 8.210 0.196 0.000 0.445 6 Q N 5.540 125.358 119.800 0.031 0.000 3.796 6 Q HA 0.172 4.524 4.340 0.020 0.000 0.203 6 Q C -1.638 174.369 176.000 0.011 0.000 0.746 6 Q CA -0.174 55.641 55.803 0.019 0.000 0.887 6 Q CB -0.270 28.477 28.738 0.015 0.000 1.565 6 Q HN 0.148 8.435 8.270 0.027 0.000 0.394 7 I N -3.333 117.245 120.570 0.013 0.000 2.892 7 I HA 0.725 4.898 4.170 0.004 0.000 0.306 7 I C -2.586 173.535 176.117 0.007 0.000 1.078 7 I CA -2.761 58.544 61.300 0.008 0.000 1.032 7 I CB 1.397 39.403 38.000 0.010 0.000 1.229 7 I HN -0.130 8.090 8.210 0.017 0.000 0.435 8 P HA 0.298 4.719 4.420 0.003 0.000 0.276 8 P C -2.146 175.158 177.300 0.007 0.000 1.264 8 P CA -1.126 61.975 63.100 0.002 0.000 0.769 8 P CB -0.668 31.029 31.700 -0.004 0.000 0.840 9 P HA 0.002 4.432 4.420 0.017 0.000 0.274 9 P C 0.589 177.897 177.300 0.014 0.000 1.231 9 P CA -0.220 62.889 63.100 0.014 0.000 0.790 9 P CB 0.344 32.053 31.700 0.014 0.000 0.951 10 G N 0.410 109.223 108.800 0.021 0.000 2.481 10 G HA2 -0.287 3.690 3.960 0.029 0.000 0.200 10 G HA3 -0.287 3.684 3.960 0.018 0.000 0.200 10 G C 0.776 175.695 174.900 0.033 0.000 1.012 10 G CA 0.038 45.153 45.100 0.025 0.000 0.676 10 G HN 0.117 8.422 8.290 0.024 0.000 0.488 11 L N 0.916 122.156 121.223 0.027 0.000 2.217 11 L HA -0.143 4.220 4.340 0.039 0.000 0.211 11 L C 0.881 177.783 176.870 0.053 0.000 1.107 11 L CA 2.395 57.256 54.840 0.035 0.000 0.783 11 L CB -0.088 41.981 42.059 0.016 0.000 0.919 11 L HN -0.296 7.881 8.230 0.020 0.065 0.442 12 T N 1.249 115.831 114.554 0.047 0.000 2.595 12 T HA -0.479 3.903 4.350 0.054 0.000 0.264 12 T C 1.719 176.458 174.700 0.066 0.000 1.058 12 T CA 5.617 67.748 62.100 0.052 0.000 1.166 12 T CB -0.890 68.003 68.868 0.041 0.000 0.863 12 T HN -0.100 8.139 8.240 0.037 0.024 0.415 13 E N 1.102 121.339 120.200 0.063 0.000 2.070 13 E HA -0.282 4.107 4.350 0.065 0.000 0.197 13 E C 2.194 178.856 176.600 0.103 0.000 1.004 13 E CA 3.864 60.308 56.400 0.072 0.000 0.805 13 E CB -0.716 29.022 29.700 0.064 0.000 0.744 13 E HN 0.064 8.456 8.360 0.053 0.000 0.451 14 L N -0.470 120.825 121.223 0.121 0.000 1.970 14 L HA -0.367 4.106 4.340 0.222 0.000 0.212 14 L C 2.079 179.065 176.870 0.194 0.000 1.071 14 L CA 3.814 58.767 54.840 0.189 0.000 0.751 14 L CB -0.001 42.170 42.059 0.187 0.000 0.889 14 L HN -0.863 7.427 8.230 0.099 0.000 0.432 15 L N -3.260 118.058 121.223 0.158 0.000 2.083 15 L HA -0.529 3.928 4.340 0.196 0.000 0.209 15 L C 2.374 179.335 176.870 0.152 0.000 1.083 15 L CA 2.991 57.929 54.840 0.163 0.000 0.752 15 L CB -0.794 41.337 42.059 0.120 0.000 0.899 15 L HN 0.010 8.318 8.230 0.129 0.000 0.433 16 Q N -1.042 118.824 119.800 0.110 0.000 2.112 16 Q HA -0.417 3.967 4.340 0.073 0.000 0.206 16 Q C 2.708 178.752 176.000 0.072 0.000 0.987 16 Q CA 3.580 59.431 55.803 0.081 0.000 0.858 16 Q CB -0.239 28.538 28.738 0.064 0.000 0.905 16 Q HN 0.675 8.818 8.270 0.102 0.188 0.420 17 G N -1.446 107.401 108.800 0.079 0.000 2.480 17 G HA2 -0.365 3.608 3.960 0.022 0.000 0.216 17 G HA3 -0.365 3.616 3.960 0.035 0.000 0.216 17 G C 0.833 175.728 174.900 -0.008 0.000 1.200 17 G CA 1.972 47.090 45.100 0.030 0.000 0.782 17 G HN -0.244 8.103 8.290 0.101 0.004 0.554 18 Y N 2.860 123.042 120.300 -0.197 0.000 2.102 18 Y HA -0.436 3.913 4.550 -0.334 0.000 0.280 18 Y C 2.225 178.087 175.900 -0.064 0.000 1.178 18 Y CA 2.949 60.930 58.100 -0.198 0.000 1.146 18 Y CB -0.054 38.339 38.460 -0.112 0.000 0.968 18 Y HN -0.597 7.764 8.280 0.136 0.000 0.504 19 T N 0.050 114.638 114.554 0.056 0.000 2.833 19 T HA -0.360 3.965 4.350 -0.042 0.000 0.269 19 T C 1.842 176.508 174.700 -0.057 0.000 1.054 19 T CA 5.143 67.236 62.100 -0.012 0.000 1.135 19 T CB -0.502 68.388 68.868 0.037 0.000 0.869 19 T HN -0.126 8.196 8.240 0.140 0.002 0.466 20 V N 0.192 120.080 119.914 -0.043 0.000 2.788 20 V HA -0.249 3.845 4.120 -0.045 0.000 0.251 20 V C 1.156 177.201 176.094 -0.081 0.000 1.068 20 V CA 2.701 64.972 62.300 -0.049 0.000 1.090 20 V CB -0.501 31.309 31.823 -0.021 0.000 0.710 20 V HN -0.203 7.840 8.190 -0.018 0.136 0.467 21 E N 0.937 121.071 120.200 -0.111 0.000 2.030 21 E HA -0.208 4.094 4.350 -0.080 0.000 0.189 21 E C 2.450 178.919 176.600 -0.218 0.000 0.974 21 E CA 3.198 59.529 56.400 -0.114 0.000 0.807 21 E CB -0.073 29.596 29.700 -0.051 0.000 0.771 21 E HN 0.084 8.269 8.360 -0.116 0.105 0.451 22 V N -0.387 119.338 119.914 -0.314 0.000 2.453 22 V HA -0.364 3.423 4.120 -0.555 0.000 0.252 22 V C 2.167 178.104 176.094 -0.262 0.000 1.068 22 V CA 3.490 65.549 62.300 -0.402 0.000 1.070 22 V CB -0.962 30.591 31.823 -0.450 0.000 0.664 22 V HN 0.249 8.237 8.190 -0.336 0.000 0.461 23 L N -2.301 118.812 121.223 -0.184 0.000 2.418 23 L HA -0.122 4.144 4.340 -0.122 0.000 0.218 23 L C 1.252 178.054 176.870 -0.114 0.000 1.125 23 L CA 2.118 56.882 54.840 -0.126 0.000 0.835 23 L CB 0.098 42.104 42.059 -0.088 0.000 0.953 23 L HN -0.691 7.413 8.230 -0.177 0.020 0.454 24 R N -1.000 119.426 120.500 -0.124 0.000 2.075 24 R HA -0.127 4.167 4.340 -0.077 0.000 0.220 24 R C 1.660 177.889 176.300 -0.118 0.000 1.118 24 R CA 2.071 58.111 56.100 -0.099 0.000 0.986 24 R CB 0.474 30.726 30.300 -0.081 0.000 0.884 24 R HN -0.209 7.803 8.270 -0.143 0.173 0.439 25 Q N -4.078 115.620 119.800 -0.170 0.000 2.391 25 Q HA 0.081 4.341 4.340 -0.135 0.000 0.211 25 Q C -0.244 175.626 176.000 -0.217 0.000 0.908 25 Q CA 0.155 55.847 55.803 -0.185 0.000 0.920 25 Q CB 1.147 29.748 28.738 -0.228 0.000 1.056 25 Q HN -0.304 7.845 8.270 -0.203 0.000 0.523 26 Q N -0.511 119.134 119.800 -0.258 0.000 2.443 26 Q HA -0.275 4.052 4.340 -0.251 -0.138 0.362 26 Q C -2.329 173.520 176.000 -0.252 0.000 1.423 26 Q CA -0.189 55.473 55.803 -0.235 0.000 1.037 26 Q CB -0.834 27.813 28.738 -0.152 0.000 1.208 26 Q HN -0.472 7.536 8.270 -0.275 0.097 0.334 27 P HA 0.243 4.508 4.420 -0.259 0.000 0.274 27 P C -2.106 175.080 177.300 -0.191 0.000 1.231 27 P CA -1.359 61.546 63.100 -0.326 0.000 0.790 27 P CB 0.200 31.563 31.700 -0.562 0.000 0.951 28 P HA -0.064 4.316 4.420 -0.066 0.000 0.217 28 P C -1.069 176.209 177.300 -0.037 0.000 1.154 28 P CA 1.069 64.129 63.100 -0.066 0.000 0.841 28 P CB 0.530 32.203 31.700 -0.044 0.000 0.788 29 D N -0.868 119.521 120.400 -0.018 0.000 2.414 29 D HA 0.075 4.737 4.640 0.036 0.000 0.232 29 D C -0.605 175.749 176.300 0.090 0.000 1.070 29 D CA -0.861 53.162 54.000 0.038 0.000 0.839 29 D CB 0.681 41.516 40.800 0.058 0.000 1.079 29 D HN 0.013 8.364 8.370 -0.033 0.000 0.521 30 L N 3.795 125.084 121.223 0.109 0.000 2.249 30 L HA -0.045 4.459 4.340 0.275 0.000 0.207 30 L C 0.545 177.599 176.870 0.307 0.000 1.090 30 L CA 2.718 57.693 54.840 0.224 0.000 0.802 30 L CB 0.427 42.579 42.059 0.156 0.000 0.947 30 L HN 0.425 8.702 8.230 0.078 0.000 0.453 31 V N 0.180 120.217 119.914 0.206 0.000 2.219 31 V HA -0.543 3.691 4.120 0.190 0.000 0.248 31 V C 1.554 177.763 176.094 0.191 0.000 1.053 31 V CA 4.723 67.132 62.300 0.181 0.000 1.009 31 V CB -0.789 31.106 31.823 0.121 0.000 0.636 31 V HN -0.437 7.845 8.190 0.154 0.000 0.445 32 D N -2.039 118.463 120.400 0.170 0.000 2.104 32 D HA -0.267 4.447 4.640 0.124 0.000 0.194 32 D C 2.171 178.598 176.300 0.212 0.000 0.994 32 D CA 3.143 57.238 54.000 0.158 0.000 0.830 32 D CB -0.351 40.530 40.800 0.135 0.000 0.959 32 D HN -0.042 8.417 8.370 0.149 0.000 0.452 33 F N 0.623 120.634 119.950 0.102 0.000 2.091 33 F HA -0.448 4.132 4.527 0.089 0.000 0.299 33 F C 0.877 176.800 175.800 0.206 0.000 1.103 33 F CA 2.850 60.919 58.000 0.115 0.000 1.228 33 F CB -0.247 38.789 39.000 0.060 0.000 0.984 33 F HN -0.855 7.670 8.300 0.374 0.000 0.477 34 A N -0.866 122.068 122.820 0.191 0.000 1.892 34 A HA -0.411 3.881 4.320 -0.046 0.000 0.218 34 A C 1.910 179.537 177.584 0.072 0.000 1.188 34 A CA 3.394 55.495 52.037 0.107 0.000 0.631 34 A CB -1.000 18.166 19.000 0.278 0.000 0.822 34 A HN 0.641 8.915 8.150 0.399 0.116 0.447 35 V N -1.092 118.894 119.914 0.120 0.000 2.295 35 V HA -0.502 3.726 4.120 0.180 0.000 0.246 35 V C 2.415 178.534 176.094 0.042 0.000 1.049 35 V CA 4.056 66.426 62.300 0.116 0.000 1.024 35 V CB -0.699 31.179 31.823 0.091 0.000 0.648 35 V HN -0.490 7.782 8.190 0.137 0.000 0.447 36 E N 0.142 120.341 120.200 -0.003 0.000 2.033 36 E HA -0.406 3.945 4.350 0.002 0.000 0.199 36 E C 2.196 178.735 176.600 -0.101 0.000 1.011 36 E CA 3.205 59.587 56.400 -0.029 0.000 0.815 36 E CB -0.589 29.118 29.700 0.010 0.000 0.755 36 E HN -0.117 8.257 8.360 0.023 0.000 0.451 37 Y N 0.687 120.732 120.300 -0.425 0.000 2.030 37 Y HA -0.477 3.858 4.550 -0.359 0.000 0.274 37 Y C 1.926 177.617 175.900 -0.349 0.000 1.153 37 Y CA 3.641 61.440 58.100 -0.502 0.000 1.115 37 Y CB -0.057 37.876 38.460 -0.879 0.000 0.969 37 Y HN -0.210 7.862 8.280 -0.347 0.000 0.488 38 F N -3.600 116.186 119.950 -0.273 0.000 2.069 38 F HA -0.409 3.827 4.527 -0.486 0.000 0.298 38 F C 2.342 178.001 175.800 -0.234 0.000 1.113 38 F CA 3.394 61.203 58.000 -0.317 0.000 1.214 38 F CB -0.827 38.078 39.000 -0.160 0.000 0.978 38 F HN -0.375 7.650 8.300 -0.458 0.000 0.474 39 T N 0.088 114.674 114.554 0.053 0.000 2.778 39 T HA -0.464 3.892 4.350 0.010 0.000 0.269 39 T C 2.128 176.800 174.700 -0.047 0.000 1.050 39 T CA 3.912 66.013 62.100 0.003 0.000 1.137 39 T CB -0.474 68.401 68.868 0.013 0.000 0.860 39 T HN 0.481 8.666 8.240 0.097 0.113 0.468 40 R N 0.831 121.273 120.500 -0.096 0.000 2.153 40 R HA -0.190 4.113 4.340 -0.062 0.000 0.218 40 R C 1.755 177.971 176.300 -0.140 0.000 1.072 40 R CA 2.608 58.646 56.100 -0.103 0.000 0.990 40 R CB -0.367 29.869 30.300 -0.106 0.000 0.889 40 R HN -0.041 7.942 8.270 -0.123 0.213 0.452 41 L N 0.311 121.400 121.223 -0.223 0.000 2.127 41 L HA -0.370 3.838 4.340 -0.220 0.000 0.211 41 L C 2.165 178.974 176.870 -0.102 0.000 1.089 41 L CA 3.287 58.002 54.840 -0.208 0.000 0.757 41 L CB -0.448 41.457 42.059 -0.258 0.000 0.899 41 L HN 0.059 8.004 8.230 -0.281 0.116 0.434 42 R N -3.516 116.940 120.500 -0.074 0.000 2.127 42 R HA -0.341 3.973 4.340 -0.044 0.000 0.238 42 R C 1.376 177.651 176.300 -0.041 0.000 1.134 42 R CA 2.657 58.728 56.100 -0.047 0.000 0.975 42 R CB -0.370 29.908 30.300 -0.037 0.000 0.865 42 R HN -0.672 7.537 8.270 -0.075 0.016 0.447 43 E N -3.530 116.644 120.200 -0.044 0.000 2.290 43 E HA 0.073 4.408 4.350 -0.026 0.000 0.197 43 E C 0.509 177.089 176.600 -0.033 0.000 0.948 43 E CA 0.678 57.059 56.400 -0.032 0.000 0.895 43 E CB 1.221 30.905 29.700 -0.027 0.000 0.865 43 E HN -0.650 7.542 8.360 -0.055 0.135 0.486 44 A N -0.618 122.173 122.820 -0.048 0.000 1.821 44 A HA -0.207 4.096 4.320 -0.028 0.000 0.215 44 A C 0.783 178.348 177.584 -0.032 0.000 1.216 44 A CA 2.123 54.135 52.037 -0.041 0.000 0.615 44 A CB 0.109 19.069 19.000 -0.067 0.000 0.862 44 A HN 0.443 8.369 8.150 -0.065 0.185 0.450 45 R N -3.142 117.335 120.500 -0.039 0.000 3.736 45 R HA -0.420 3.904 4.340 -0.026 0.000 0.347 45 R C 0.438 176.730 176.300 -0.013 0.000 0.518 45 R CA 1.672 57.757 56.100 -0.025 0.000 1.088 45 R CB -1.241 29.046 30.300 -0.022 0.000 0.808 45 R HN -0.379 7.857 8.270 -0.057 0.000 0.532 46 R N 0.000 120.494 120.500 -0.009 0.000 2.786 46 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 46 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 46 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 46 R HN 0.000 8.263 8.270 -0.011 0.000 0.535