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 2jzv_1_A DATA FIRST_RESID -5 DATA SEQUENCE GPLGSXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXDSKKA DATA SEQUENCE SHILIKVKSK KSDKEGLDDK EAKQKAEEIQ KEVSKDPSKF GEIAKKESMD DATA SEQUENCE TGSAKKDGEL GYVLKGQTDK DFEKALFKLK DGEVSEVVKS SFGYHIIKAD DATA SEQUENCE K 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 -5 G HA2 0.000 nan 3.960 nan 0.000 0.244 -5 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 -5 G C 0.000 174.904 174.900 0.007 0.000 0.946 -5 G CA 0.000 45.104 45.100 0.006 0.000 0.502 -4 P HA 0.743 5.169 4.420 0.011 0.000 0.275 -4 P C -1.907 175.401 177.300 0.013 0.000 1.266 -4 P CA -0.414 62.693 63.100 0.011 0.000 0.793 -4 P CB 1.962 33.669 31.700 0.012 0.000 1.074 -3 L N -0.817 120.416 121.223 0.017 0.000 2.472 -3 L HA 0.223 4.575 4.340 0.020 0.000 0.260 -3 L C -0.830 176.057 176.870 0.029 0.000 0.963 -3 L CA -0.351 54.501 54.840 0.020 0.000 0.829 -3 L CB 2.400 44.469 42.059 0.017 0.000 1.348 -3 L HN -0.130 8.111 8.230 0.017 0.000 0.408 -2 G N 1.680 110.502 108.800 0.037 0.000 2.476 -2 G HA2 0.284 4.275 3.960 0.052 0.000 0.269 -2 G HA3 0.284 4.280 3.960 0.061 0.000 0.269 -2 G C -0.654 174.286 174.900 0.067 0.000 1.195 -2 G CA -0.480 44.652 45.100 0.054 0.000 0.843 -2 G HN 0.130 8.440 8.290 0.033 0.000 0.545 141 S N -0.650 115.246 115.700 0.327 0.000 2.587 141 S HA 0.558 5.461 4.470 0.529 -0.116 0.269 141 S C -2.012 172.726 174.600 0.229 0.000 1.154 141 S CA -0.324 58.088 58.200 0.353 0.000 0.824 141 S CB 3.237 66.597 63.200 0.266 0.000 1.118 141 S HN -0.667 7.716 8.310 0.264 0.085 0.462 142 K N -2.736 117.728 120.400 0.106 0.000 2.587 142 K HA 0.330 4.683 4.320 0.055 0.000 0.276 142 K C -2.350 174.055 176.600 -0.326 0.000 0.956 142 K CA -0.679 55.544 56.287 -0.106 0.000 0.857 142 K CB 3.508 35.800 32.500 -0.347 0.000 1.431 142 K HN 0.185 8.515 8.250 0.135 0.000 0.420 143 K N 2.482 122.493 120.400 -0.648 0.000 2.249 143 K HA 0.313 4.264 4.320 -0.789 -0.104 0.280 143 K C -1.163 175.195 176.600 -0.404 0.000 1.033 143 K CA -0.015 55.811 56.287 -0.768 0.000 0.946 143 K CB 1.062 32.941 32.500 -1.036 0.000 1.005 143 K HN 0.491 8.414 8.250 -0.545 0.000 0.469 144 A N 5.930 128.576 122.820 -0.289 0.000 2.594 144 A HA 0.805 5.093 4.320 -0.253 -0.119 0.291 144 A C -2.200 175.295 177.584 -0.148 0.000 1.105 144 A CA -1.085 50.828 52.037 -0.207 0.000 0.694 144 A CB 3.912 22.836 19.000 -0.128 0.000 1.291 144 A HN 0.825 8.812 8.150 -0.272 0.000 0.410 145 S N -1.662 113.919 115.700 -0.198 0.000 2.568 145 S HA 0.948 5.585 4.470 0.051 -0.136 0.293 145 S C -1.419 173.214 174.600 0.056 0.000 1.089 145 S CA -1.190 56.926 58.200 -0.140 0.000 0.945 145 S CB 3.744 66.652 63.200 -0.486 0.000 1.077 145 S HN 0.635 8.779 8.310 -0.278 0.000 0.485 146 H N -1.069 118.158 119.070 0.261 0.000 2.990 146 H HA 0.911 5.953 4.556 0.551 -0.155 0.336 146 H C -2.359 173.257 175.328 0.480 0.000 1.306 146 H CA -1.333 54.998 56.048 0.471 0.000 1.118 146 H CB 3.950 34.026 29.762 0.525 0.000 1.856 146 H HN 0.845 9.343 8.280 0.542 0.106 0.538 147 I N -2.096 118.453 120.570 -0.035 0.000 2.608 147 I HA 0.161 4.117 4.170 -0.358 0.000 0.295 147 I C -2.258 173.739 176.117 -0.200 0.000 1.049 147 I CA -1.238 59.920 61.300 -0.236 0.000 1.063 147 I CB 4.498 42.404 38.000 -0.158 0.000 1.248 147 I HN 0.395 8.772 8.210 0.278 0.000 0.424 148 L N 6.780 127.845 121.223 -0.263 0.000 2.307 148 L HA 0.619 4.794 4.340 -0.479 -0.122 0.284 148 L C -2.271 174.492 176.870 -0.178 0.000 1.023 148 L CA -1.210 53.465 54.840 -0.275 0.000 0.810 148 L CB 3.639 45.575 42.059 -0.206 0.000 1.231 148 L HN 0.498 8.561 8.230 -0.277 0.000 0.423 149 I N 6.924 127.406 120.570 -0.147 0.000 2.405 149 I HA 0.368 4.513 4.170 -0.042 0.000 0.280 149 I C -1.132 174.985 176.117 -0.001 0.000 1.027 149 I CA -3.392 57.887 61.300 -0.034 0.000 1.161 149 I CB 0.044 38.066 38.000 0.038 0.000 1.300 149 I HN 1.001 9.074 8.210 -0.229 0.000 0.463 150 K N 8.190 128.590 120.400 -0.000 0.000 2.447 150 K HA 0.065 4.598 4.320 0.050 -0.183 0.281 150 K C -0.316 176.319 176.600 0.058 0.000 1.031 150 K CA 0.167 56.476 56.287 0.035 0.000 1.019 150 K CB 0.116 32.635 32.500 0.032 0.000 0.918 150 K HN 0.183 8.423 8.250 -0.017 0.000 0.476 151 V N 5.753 125.701 119.914 0.056 0.000 2.439 151 V HA 0.482 4.808 4.120 0.075 -0.161 0.282 151 V C -0.059 176.057 176.094 0.038 0.000 1.039 151 V CA -1.132 61.198 62.300 0.050 0.000 0.913 151 V CB 0.500 32.326 31.823 0.006 0.000 0.983 151 V HN 0.290 8.512 8.190 0.054 0.000 0.460 152 K N 6.504 126.927 120.400 0.037 0.000 2.316 152 K HA 0.466 4.802 4.320 0.026 0.000 0.251 152 K C 0.315 176.929 176.600 0.023 0.000 0.934 152 K CA -1.833 54.471 56.287 0.028 0.000 0.802 152 K CB 2.579 35.095 32.500 0.028 0.000 1.171 152 K HN 0.538 8.815 8.250 0.045 0.000 0.426 153 S N 1.627 117.336 115.700 0.016 0.000 2.436 153 S HA -0.143 4.336 4.470 0.015 0.000 0.228 153 S C 0.219 174.827 174.600 0.013 0.000 1.014 153 S CA 0.870 59.078 58.200 0.013 0.000 0.950 153 S CB 0.192 63.396 63.200 0.007 0.000 0.784 153 S HN 0.311 8.629 8.310 0.014 0.000 0.504 154 K N 1.883 122.292 120.400 0.014 0.000 2.218 154 K HA 0.067 4.393 4.320 0.011 0.000 0.276 154 K C 0.485 177.093 176.600 0.014 0.000 1.022 154 K CA -0.242 56.052 56.287 0.012 0.000 0.946 154 K CB 0.681 33.188 32.500 0.012 0.000 1.000 154 K HN -0.222 8.037 8.250 0.015 0.000 0.468 155 K N 3.403 123.810 120.400 0.012 0.000 2.228 155 K HA -0.112 4.216 4.320 0.013 0.000 0.202 155 K C 0.482 177.088 176.600 0.010 0.000 1.051 155 K CA 1.933 58.227 56.287 0.011 0.000 0.960 155 K CB 0.091 32.597 32.500 0.009 0.000 0.743 155 K HN 0.430 8.686 8.250 0.010 0.000 0.458 156 S N -2.178 113.527 115.700 0.009 0.000 2.528 156 S HA 0.077 4.551 4.470 0.007 0.000 0.219 156 S C -0.630 173.975 174.600 0.009 0.000 0.985 156 S CA 0.369 58.574 58.200 0.008 0.000 0.914 156 S CB 0.217 63.421 63.200 0.007 0.000 0.776 156 S HN -0.424 7.891 8.310 0.009 0.000 0.526 157 D N 2.639 123.045 120.400 0.011 0.000 2.383 157 D HA 0.066 4.713 4.640 0.011 0.000 0.252 157 D C 0.045 176.352 176.300 0.011 0.000 1.166 157 D CA 0.764 54.772 54.000 0.012 0.000 0.879 157 D CB 0.520 41.329 40.800 0.015 0.000 1.164 157 D HN -0.514 7.819 8.370 0.012 0.045 0.462 158 K N 3.723 124.128 120.400 0.009 0.000 2.400 158 K HA -0.029 4.295 4.320 0.006 0.000 0.194 158 K C 0.897 177.501 176.600 0.007 0.000 1.033 158 K CA 1.115 57.406 56.287 0.007 0.000 1.021 158 K CB 0.082 32.584 32.500 0.004 0.000 0.808 158 K HN 0.303 8.558 8.250 0.009 0.000 0.505 159 E N -0.595 119.611 120.200 0.011 0.000 2.106 159 E HA -0.135 4.220 4.350 0.007 0.000 0.192 159 E C -0.240 176.367 176.600 0.012 0.000 0.984 159 E CA 0.736 57.143 56.400 0.012 0.000 0.806 159 E CB 0.314 30.025 29.700 0.018 0.000 0.750 159 E HN 0.057 8.373 8.360 0.013 0.052 0.458 160 G N -4.792 104.018 108.800 0.018 0.000 3.021 160 G HA2 0.485 4.454 3.960 0.016 0.000 0.290 160 G HA3 0.485 4.552 3.960 0.030 -0.089 0.290 160 G C -2.291 172.623 174.900 0.023 0.000 1.291 160 G CA -0.902 44.211 45.100 0.022 0.000 0.834 160 G HN -0.833 7.468 8.290 0.018 0.000 0.564 161 L N -1.765 119.478 121.223 0.033 0.000 2.279 161 L HA 0.446 4.801 4.340 0.024 0.000 0.262 161 L C -0.918 175.979 176.870 0.044 0.000 1.019 161 L CA -1.965 52.895 54.840 0.033 0.000 0.823 161 L CB 3.133 45.212 42.059 0.033 0.000 1.358 161 L HN 0.219 8.474 8.230 0.043 0.000 0.432 162 D N -0.278 120.146 120.400 0.039 0.000 2.400 162 D HA -0.025 4.790 4.640 0.043 -0.149 0.238 162 D C 1.468 177.811 176.300 0.073 0.000 1.157 162 D CA 1.500 55.527 54.000 0.045 0.000 0.889 162 D CB 1.053 41.872 40.800 0.032 0.000 1.199 162 D HN 0.068 8.456 8.370 0.030 0.000 0.436 163 D N 2.528 122.981 120.400 0.088 0.000 2.149 163 D HA -0.421 4.346 4.640 0.212 0.000 0.198 163 D C 1.402 177.797 176.300 0.158 0.000 0.990 163 D CA 3.997 58.090 54.000 0.155 0.000 0.839 163 D CB -0.123 40.753 40.800 0.127 0.000 0.948 163 D HN 0.605 9.014 8.370 0.066 0.000 0.460 164 K N -2.525 117.922 120.400 0.079 0.000 2.103 164 K HA -0.202 4.134 4.320 0.027 0.000 0.204 164 K C 2.071 178.673 176.600 0.003 0.000 1.052 164 K CA 2.577 58.884 56.287 0.033 0.000 0.945 164 K CB -0.475 32.038 32.500 0.022 0.000 0.722 164 K HN 0.060 8.349 8.250 0.065 0.000 0.443 165 E N 0.320 120.530 120.200 0.016 0.000 2.112 165 E HA -0.238 4.103 4.350 -0.015 0.000 0.190 165 E C 2.276 178.873 176.600 -0.004 0.000 0.979 165 E CA 2.108 58.508 56.400 0.001 0.000 0.814 165 E CB -0.489 29.217 29.700 0.009 0.000 0.762 165 E HN -0.574 7.715 8.360 0.035 0.092 0.460 166 A N 0.816 123.661 122.820 0.042 0.000 1.877 166 A HA -0.391 3.959 4.320 0.050 0.000 0.216 166 A C 1.381 178.920 177.584 -0.075 0.000 1.186 166 A CA 3.540 55.624 52.037 0.078 0.000 0.620 166 A CB -0.744 18.400 19.000 0.240 0.000 0.822 166 A HN 0.742 8.936 8.150 0.073 0.000 0.443 167 K N -1.464 118.792 120.400 -0.240 0.000 2.057 167 K HA -0.398 3.176 4.320 -1.244 0.000 0.207 167 K C 1.803 178.209 176.600 -0.324 0.000 1.049 167 K CA 3.392 59.303 56.287 -0.626 0.000 0.931 167 K CB -0.197 32.014 32.500 -0.481 0.000 0.714 167 K HN -0.318 7.908 8.250 -0.040 0.000 0.440 168 Q N -1.057 118.642 119.800 -0.170 0.000 2.050 168 Q HA -0.331 3.941 4.340 -0.114 0.000 0.202 168 Q C 2.006 177.944 176.000 -0.103 0.000 0.980 168 Q CA 3.421 59.156 55.803 -0.113 0.000 0.840 168 Q CB -0.073 28.623 28.738 -0.069 0.000 0.898 168 Q HN -0.339 7.853 8.270 -0.129 0.000 0.424 169 K N -0.075 120.272 120.400 -0.089 0.000 2.032 169 K HA -0.316 4.110 4.320 -0.066 -0.146 0.209 169 K C 2.131 178.677 176.600 -0.091 0.000 1.048 169 K CA 3.167 59.409 56.287 -0.074 0.000 0.927 169 K CB -0.064 32.406 32.500 -0.050 0.000 0.712 169 K HN -0.012 8.190 8.250 -0.079 0.000 0.441 170 A N -1.664 121.086 122.820 -0.118 0.000 1.902 170 A HA -0.272 4.004 4.320 -0.074 0.000 0.217 170 A C 2.321 179.840 177.584 -0.109 0.000 1.181 170 A CA 3.156 55.127 52.037 -0.111 0.000 0.623 170 A CB -0.919 17.990 19.000 -0.152 0.000 0.818 170 A HN 0.145 8.210 8.150 -0.142 0.000 0.443 171 E N -1.721 118.399 120.200 -0.133 0.000 2.072 171 E HA -0.393 3.908 4.350 -0.081 0.000 0.191 171 E C 2.383 178.939 176.600 -0.072 0.000 0.985 171 E CA 3.359 59.700 56.400 -0.097 0.000 0.801 171 E CB 0.110 29.748 29.700 -0.104 0.000 0.750 171 E HN 0.018 8.272 8.360 -0.178 0.000 0.452 172 E N -1.209 118.947 120.200 -0.074 0.000 2.208 172 E HA -0.210 4.108 4.350 -0.052 0.000 0.193 172 E C 2.739 179.299 176.600 -0.066 0.000 0.988 172 E CA 2.703 59.066 56.400 -0.061 0.000 0.828 172 E CB -0.099 29.568 29.700 -0.056 0.000 0.763 172 E HN -0.017 8.294 8.360 -0.083 0.000 0.478 173 I N -3.580 116.941 120.570 -0.081 0.000 2.406 173 I HA -0.259 3.851 4.170 -0.099 0.000 0.249 173 I C 1.478 177.536 176.117 -0.098 0.000 1.122 173 I CA 2.579 63.816 61.300 -0.104 0.000 1.431 173 I CB -0.288 37.629 38.000 -0.138 0.000 1.087 173 I HN -0.373 7.787 8.210 -0.084 0.000 0.424 174 Q N 1.855 121.613 119.800 -0.069 0.000 2.045 174 Q HA -0.419 3.909 4.340 -0.020 0.000 0.206 174 Q C 1.810 177.798 176.000 -0.020 0.000 0.991 174 Q CA 3.222 59.006 55.803 -0.032 0.000 0.851 174 Q CB -0.582 28.145 28.738 -0.018 0.000 0.911 174 Q HN 0.067 8.294 8.270 -0.070 0.000 0.418 175 K N -2.897 117.487 120.400 -0.027 0.000 2.283 175 K HA -0.267 4.048 4.320 -0.008 0.000 0.202 175 K C 2.309 178.898 176.600 -0.018 0.000 1.048 175 K CA 3.062 59.337 56.287 -0.019 0.000 0.948 175 K CB -0.571 31.916 32.500 -0.022 0.000 0.742 175 K HN -0.365 7.863 8.250 -0.037 0.000 0.458 176 E N -1.107 119.074 120.200 -0.032 0.000 2.140 176 E HA -0.126 4.211 4.350 -0.022 0.000 0.191 176 E C 2.088 178.674 176.600 -0.024 0.000 0.973 176 E CA 2.375 58.756 56.400 -0.033 0.000 0.829 176 E CB 0.028 29.698 29.700 -0.051 0.000 0.781 176 E HN -0.734 7.461 8.360 -0.045 0.138 0.466 177 V N -4.845 115.049 119.914 -0.033 0.000 2.788 177 V HA -0.037 4.100 4.120 0.028 0.000 0.251 177 V C 1.447 177.601 176.094 0.100 0.000 1.068 177 V CA 2.376 64.690 62.300 0.023 0.000 1.090 177 V CB 0.102 31.885 31.823 -0.067 0.000 0.710 177 V HN 0.185 8.339 8.190 -0.060 0.000 0.467 178 S N -0.614 115.124 115.700 0.064 0.000 2.387 178 S HA -0.264 4.253 4.470 0.078 0.000 0.226 178 S C 1.255 175.876 174.600 0.036 0.000 1.026 178 S CA 2.736 60.970 58.200 0.057 0.000 0.972 178 S CB 0.071 63.292 63.200 0.035 0.000 0.814 178 S HN 0.054 8.385 8.310 0.034 0.000 0.477 179 K N -2.267 118.147 120.400 0.023 0.000 2.365 179 K HA -0.069 4.258 4.320 0.012 0.000 0.199 179 K C -0.071 176.540 176.600 0.019 0.000 1.045 179 K CA 1.238 57.534 56.287 0.015 0.000 0.962 179 K CB 0.347 32.851 32.500 0.006 0.000 0.759 179 K HN -0.883 7.378 8.250 0.018 0.000 0.469 180 D N -1.010 119.408 120.400 0.031 0.000 2.337 180 D HA 0.361 5.018 4.640 0.029 0.000 0.238 180 D C -1.560 174.782 176.300 0.069 0.000 1.331 180 D CA -2.304 51.718 54.000 0.036 0.000 0.967 180 D CB 2.253 43.067 40.800 0.024 0.000 1.382 180 D HN -0.672 7.577 8.370 0.039 0.145 0.549 181 P HA 0.158 4.807 4.420 0.217 -0.098 0.233 181 P C 0.194 177.557 177.300 0.105 0.000 1.167 181 P CA 0.625 63.793 63.100 0.114 0.000 0.770 181 P CB 0.887 32.611 31.700 0.039 0.000 0.837 182 S N -0.565 115.174 115.700 0.066 0.000 2.428 182 S HA -0.211 4.288 4.470 0.049 0.000 0.230 182 S C 1.364 176.009 174.600 0.074 0.000 1.014 182 S CA 2.320 60.553 58.200 0.056 0.000 0.957 182 S CB -0.080 63.138 63.200 0.030 0.000 0.784 182 S HN -0.439 8.056 8.310 0.050 -0.155 0.499 183 K N 0.579 121.024 120.400 0.076 0.000 2.459 183 K HA -0.047 4.299 4.320 0.043 0.000 0.193 183 K C 0.631 177.278 176.600 0.080 0.000 1.030 183 K CA 1.075 57.396 56.287 0.057 0.000 1.026 183 K CB -0.145 32.369 32.500 0.023 0.000 0.809 183 K HN -0.726 7.687 8.250 0.072 -0.120 0.504 184 F N 0.820 120.763 119.950 -0.012 0.000 2.120 184 F HA -0.353 4.166 4.527 -0.013 0.000 0.300 184 F C 1.598 177.392 175.800 -0.009 0.000 1.095 184 F CA 3.883 61.877 58.000 -0.011 0.000 1.249 184 F CB -0.217 38.777 39.000 -0.010 0.000 0.995 184 F HN -0.745 7.531 8.300 0.258 0.179 0.480 185 G N -4.564 104.401 108.800 0.275 0.000 2.448 185 G HA2 -0.321 3.984 3.960 0.241 0.000 0.218 185 G HA3 -0.321 3.724 3.960 0.142 0.000 0.218 185 G C 0.752 175.693 174.900 0.069 0.000 1.135 185 G CA 1.608 46.815 45.100 0.178 0.000 0.784 185 G HN 0.269 8.714 8.290 0.259 0.000 0.543 186 E N 1.250 121.471 120.200 0.036 0.000 2.076 186 E HA -0.222 4.131 4.350 0.004 0.000 0.190 186 E C 2.143 178.720 176.600 -0.039 0.000 0.979 186 E CA 2.211 58.611 56.400 -0.000 0.000 0.807 186 E CB 0.132 29.833 29.700 0.000 0.000 0.761 186 E HN -0.782 7.488 8.360 0.052 0.121 0.454 187 I N 0.085 120.607 120.570 -0.081 0.000 2.233 187 I HA -0.430 3.678 4.170 -0.104 0.000 0.243 187 I C 1.546 177.557 176.117 -0.178 0.000 1.093 187 I CA 4.014 65.229 61.300 -0.141 0.000 1.380 187 I CB 0.064 37.949 38.000 -0.192 0.000 1.067 187 I HN 0.109 8.279 8.210 -0.067 0.000 0.413 188 A N -1.069 121.613 122.820 -0.230 0.000 1.908 188 A HA -0.375 3.793 4.320 -0.253 0.000 0.218 188 A C 1.604 179.135 177.584 -0.089 0.000 1.181 188 A CA 3.559 55.479 52.037 -0.195 0.000 0.627 188 A CB -1.066 17.861 19.000 -0.123 0.000 0.818 188 A HN 0.478 8.476 8.150 -0.252 0.000 0.445 189 K N -4.085 116.288 120.400 -0.044 0.000 2.209 189 K HA -0.235 4.225 4.320 -0.014 -0.148 0.204 189 K C 1.185 177.764 176.600 -0.035 0.000 1.048 189 K CA 2.431 58.704 56.287 -0.023 0.000 0.940 189 K CB -0.096 32.402 32.500 -0.003 0.000 0.729 189 K HN -0.579 7.651 8.250 -0.034 0.000 0.451 190 K N -3.088 117.282 120.400 -0.050 0.000 2.141 190 K HA 0.001 4.299 4.320 -0.036 0.000 0.202 190 K C 1.574 178.139 176.600 -0.059 0.000 1.045 190 K CA 2.139 58.397 56.287 -0.048 0.000 0.971 190 K CB 0.613 33.084 32.500 -0.048 0.000 0.795 190 K HN -0.718 7.370 8.250 -0.062 0.125 0.459 191 E N -3.183 116.967 120.200 -0.083 0.000 2.364 191 E HA 0.167 4.476 4.350 -0.069 0.000 0.196 191 E C -0.087 176.457 176.600 -0.093 0.000 0.990 191 E CA -0.511 55.837 56.400 -0.088 0.000 0.886 191 E CB 1.217 30.850 29.700 -0.110 0.000 0.866 191 E HN -0.043 8.257 8.360 -0.099 0.000 0.493 192 S N 0.514 116.150 115.700 -0.105 0.000 2.548 192 S HA -0.071 4.466 4.470 -0.120 -0.139 0.277 192 S C 0.652 175.204 174.600 -0.079 0.000 1.315 192 S CA 0.321 58.454 58.200 -0.111 0.000 1.050 192 S CB 0.479 63.596 63.200 -0.138 0.000 0.918 192 S HN -0.263 7.882 8.310 -0.106 0.102 0.497 193 M N 4.268 123.822 119.600 -0.077 0.000 2.541 193 M HA -0.013 4.442 4.480 -0.042 0.000 0.252 193 M C -0.074 176.194 176.300 -0.053 0.000 1.125 193 M CA 0.660 55.928 55.300 -0.054 0.000 1.091 193 M CB 0.553 33.127 32.600 -0.043 0.000 1.420 193 M HN 0.495 8.730 8.290 -0.092 0.000 0.486 194 D N 1.358 121.719 120.400 -0.066 0.000 2.470 194 D HA 0.083 4.699 4.640 -0.041 0.000 0.226 194 D C 0.406 176.697 176.300 -0.015 0.000 1.196 194 D CA -0.943 53.034 54.000 -0.039 0.000 0.979 194 D CB -0.321 40.472 40.800 -0.012 0.000 1.059 194 D HN -0.755 7.512 8.370 -0.093 0.047 0.515 195 T N 4.071 118.617 114.554 -0.014 0.000 2.897 195 T HA -0.261 4.086 4.350 -0.005 0.000 0.271 195 T C 1.802 176.508 174.700 0.010 0.000 1.084 195 T CA 2.535 64.632 62.100 -0.004 0.000 1.123 195 T CB -0.445 68.420 68.868 -0.006 0.000 0.865 195 T HN -0.267 7.961 8.240 -0.020 0.000 0.496 196 G N -0.606 108.203 108.800 0.015 0.000 2.471 196 G HA2 -0.157 3.813 3.960 0.018 0.000 0.219 196 G HA3 -0.157 3.814 3.960 0.019 0.000 0.219 196 G C 0.264 175.193 174.900 0.049 0.000 1.125 196 G CA 1.638 46.753 45.100 0.024 0.000 0.775 196 G HN -0.347 8.048 8.290 0.007 -0.101 0.548 197 S N 0.384 116.131 115.700 0.078 0.000 2.613 197 S HA 0.229 4.758 4.470 0.099 0.000 0.235 197 S C 1.592 176.241 174.600 0.081 0.000 1.073 197 S CA 1.490 59.759 58.200 0.115 0.000 0.899 197 S CB 1.266 64.617 63.200 0.253 0.000 0.818 197 S HN -0.346 7.936 8.310 0.067 0.068 0.484 198 A N 3.930 126.774 122.820 0.040 0.000 1.908 198 A HA -0.284 4.048 4.320 0.021 0.000 0.218 198 A C 1.741 179.338 177.584 0.022 0.000 1.181 198 A CA 3.330 55.377 52.037 0.016 0.000 0.627 198 A CB -0.516 18.474 19.000 -0.016 0.000 0.818 198 A HN 0.533 8.700 8.150 0.028 0.000 0.445 199 K N -6.011 114.402 120.400 0.021 0.000 2.442 199 K HA -0.162 4.167 4.320 0.014 0.000 0.198 199 K C 0.582 177.199 176.600 0.028 0.000 1.042 199 K CA 1.447 57.746 56.287 0.019 0.000 0.958 199 K CB -0.040 32.469 32.500 0.014 0.000 0.766 199 K HN -0.655 7.607 8.250 0.020 0.000 0.474 200 K N -2.356 118.068 120.400 0.040 0.000 2.570 200 K HA 0.105 4.448 4.320 0.038 0.000 0.210 200 K C -0.684 175.953 176.600 0.061 0.000 1.048 200 K CA -0.816 55.499 56.287 0.047 0.000 1.167 200 K CB -0.340 32.190 32.500 0.049 0.000 0.892 200 K HN -0.454 7.635 8.250 0.047 0.189 0.480 201 D N -2.849 117.589 120.400 0.063 0.000 2.981 201 D HA -0.360 4.421 4.640 0.067 -0.101 0.223 201 D C -0.007 176.378 176.300 0.143 0.000 1.151 201 D CA 1.675 55.724 54.000 0.082 0.000 0.827 201 D CB -1.452 39.391 40.800 0.072 0.000 1.101 201 D HN 0.142 8.376 8.370 0.049 0.165 0.426 202 G N -4.372 104.515 108.800 0.145 0.000 2.184 202 G HA2 -0.573 3.521 3.960 0.176 0.000 0.264 202 G HA3 -0.573 3.587 3.960 0.333 0.000 0.264 202 G C -1.022 174.030 174.900 0.254 0.000 0.975 202 G CA 0.420 45.657 45.100 0.228 0.000 0.642 202 G HN 0.378 8.606 8.290 0.104 0.125 0.536 203 E N 0.504 120.796 120.200 0.153 0.000 2.344 203 E HA -0.160 4.227 4.350 0.061 0.000 0.270 203 E C -0.566 176.094 176.600 0.100 0.000 1.021 203 E CA 0.459 56.914 56.400 0.091 0.000 0.887 203 E CB 0.328 30.053 29.700 0.043 0.000 0.997 203 E HN -0.703 7.663 8.360 0.125 0.069 0.429 204 L N 3.205 124.466 121.223 0.063 0.000 2.463 204 L HA -0.033 4.321 4.340 0.024 0.000 0.219 204 L C 0.798 177.671 176.870 0.004 0.000 1.088 204 L CA -0.151 54.700 54.840 0.019 0.000 0.849 204 L CB 0.514 42.563 42.059 -0.018 0.000 1.012 204 L HN 0.120 8.371 8.230 0.035 0.000 0.468 205 G N -1.977 106.810 108.800 -0.021 0.000 2.539 205 G HA2 -0.322 3.599 3.960 -0.065 0.000 0.256 205 G HA3 -0.322 3.670 3.960 0.054 0.000 0.256 205 G C -1.321 173.520 174.900 -0.098 0.000 1.233 205 G CA -0.310 44.775 45.100 -0.026 0.000 0.936 205 G HN -0.883 7.384 8.290 -0.040 0.000 0.571 206 Y N 1.776 122.071 120.300 -0.008 0.000 2.496 206 Y HA -0.078 4.646 4.550 -0.019 -0.186 0.334 206 Y C 0.618 176.527 175.900 0.015 0.000 1.080 206 Y CA 1.017 59.115 58.100 -0.004 0.000 1.355 206 Y CB -0.041 38.420 38.460 0.002 0.000 1.193 206 Y HN -0.033 8.439 8.280 0.320 0.000 0.523 207 V N 5.664 125.647 119.914 0.115 0.000 2.406 207 V HA 0.058 4.242 4.120 0.108 0.000 0.272 207 V C -1.069 175.171 176.094 0.243 0.000 1.043 207 V CA -0.995 61.390 62.300 0.142 0.000 0.915 207 V CB 0.178 32.085 31.823 0.141 0.000 0.988 207 V HN 0.936 9.038 8.190 0.026 0.103 0.466 208 L N 6.573 127.913 121.223 0.195 0.000 2.375 208 L HA 0.237 4.719 4.340 0.237 0.000 0.271 208 L C 0.578 177.545 176.870 0.162 0.000 1.107 208 L CA -2.025 52.926 54.840 0.185 0.000 0.806 208 L CB 0.347 42.465 42.059 0.097 0.000 1.146 208 L HN 0.548 8.858 8.230 0.133 0.000 0.447 209 K N 1.471 121.921 120.400 0.084 0.000 2.484 209 K HA -0.452 3.898 4.320 -0.161 -0.128 0.280 209 K C 1.216 177.786 176.600 -0.050 0.000 1.013 209 K CA 1.577 57.803 56.287 -0.102 0.000 1.029 209 K CB -0.337 32.014 32.500 -0.248 0.000 0.902 209 K HN -0.375 7.940 8.250 0.107 0.000 0.481 210 G N 5.930 114.698 108.800 -0.054 0.000 2.176 210 G HA2 -0.341 3.595 3.960 -0.039 0.000 0.253 210 G HA3 -0.341 3.598 3.960 -0.034 0.000 0.253 210 G C 0.201 175.089 174.900 -0.019 0.000 0.979 210 G CA 0.260 45.340 45.100 -0.035 0.000 0.641 210 G HN 0.944 9.581 8.290 -0.079 -0.395 0.530 211 Q N -0.500 119.295 119.800 -0.009 0.000 2.187 211 Q HA -0.077 4.246 4.340 -0.028 0.000 0.199 211 Q C 0.814 176.770 176.000 -0.074 0.000 0.957 211 Q CA 1.396 57.181 55.803 -0.029 0.000 0.857 211 Q CB 0.595 29.323 28.738 -0.017 0.000 0.929 211 Q HN -0.043 8.169 8.270 0.013 0.066 0.453 212 T N -2.007 112.498 114.554 -0.082 0.000 2.922 212 T HA 0.276 4.471 4.350 -0.259 0.000 0.281 212 T C -0.647 174.015 174.700 -0.063 0.000 1.005 212 T CA -1.949 60.041 62.100 -0.183 0.000 0.982 212 T CB 1.552 70.214 68.868 -0.343 0.000 1.158 212 T HN -0.435 7.793 8.240 -0.020 0.000 0.566 213 D N 1.267 121.631 120.400 -0.059 0.000 2.419 213 D HA -0.060 4.588 4.640 0.013 0.000 0.236 213 D C 1.504 177.855 176.300 0.085 0.000 1.165 213 D CA 0.952 54.969 54.000 0.029 0.000 0.882 213 D CB 1.538 42.367 40.800 0.047 0.000 1.201 213 D HN 0.092 8.352 8.370 -0.184 0.000 0.443 214 K N 2.756 123.188 120.400 0.054 0.000 2.147 214 K HA -0.343 4.003 4.320 0.043 0.000 0.205 214 K C 1.243 177.891 176.600 0.079 0.000 1.049 214 K CA 3.168 59.485 56.287 0.050 0.000 0.936 214 K CB -0.154 32.357 32.500 0.019 0.000 0.722 214 K HN 0.422 8.691 8.250 0.030 0.000 0.446 215 D N -0.158 120.298 120.400 0.094 0.000 2.117 215 D HA -0.203 4.483 4.640 0.077 0.000 0.198 215 D C 1.906 178.290 176.300 0.141 0.000 0.982 215 D CA 3.179 57.240 54.000 0.102 0.000 0.828 215 D CB -0.713 40.146 40.800 0.098 0.000 0.967 215 D HN 0.112 8.515 8.370 0.082 0.017 0.464 216 F N 1.223 121.183 119.950 0.015 0.000 2.102 216 F HA -0.437 4.114 4.527 0.039 0.000 0.298 216 F C 1.201 177.047 175.800 0.076 0.000 1.105 216 F CA 3.315 61.326 58.000 0.020 0.000 1.239 216 F CB 0.326 39.290 39.000 -0.060 0.000 0.991 216 F HN -0.285 8.182 8.300 0.278 0.000 0.474 217 E N -0.115 120.307 120.200 0.371 0.000 2.051 217 E HA -0.536 4.128 4.350 0.523 0.000 0.192 217 E C 1.987 178.735 176.600 0.246 0.000 0.991 217 E CA 3.336 59.934 56.400 0.330 0.000 0.799 217 E CB -0.091 29.695 29.700 0.143 0.000 0.748 217 E HN 0.308 8.868 8.360 0.333 0.000 0.449 218 K N -0.986 119.493 120.400 0.132 0.000 2.063 218 K HA -0.293 4.085 4.320 0.097 0.000 0.208 218 K C 2.340 178.989 176.600 0.081 0.000 1.048 218 K CA 2.968 59.312 56.287 0.094 0.000 0.928 218 K CB -0.018 32.517 32.500 0.059 0.000 0.713 218 K HN -0.392 7.928 8.250 0.116 0.000 0.442 219 A N -2.866 119.976 122.820 0.036 0.000 2.067 219 A HA -0.148 4.168 4.320 -0.006 0.000 0.217 219 A C 0.655 178.194 177.584 -0.075 0.000 1.156 219 A CA 2.108 54.127 52.037 -0.030 0.000 0.683 219 A CB -0.152 18.803 19.000 -0.075 0.000 0.808 219 A HN -0.480 7.695 8.150 0.041 0.000 0.455 220 L N -2.453 118.735 121.223 -0.058 0.000 2.130 220 L HA -0.161 4.063 4.340 -0.194 0.000 0.200 220 L C 1.224 178.037 176.870 -0.094 0.000 1.075 220 L CA 2.525 57.297 54.840 -0.113 0.000 0.768 220 L CB 0.719 42.729 42.059 -0.082 0.000 0.933 220 L HN -0.471 7.669 8.230 0.015 0.099 0.451 221 F N -2.747 117.187 119.950 -0.026 0.000 2.604 221 F HA -0.259 4.264 4.527 -0.008 0.000 0.298 221 F C 1.930 177.723 175.800 -0.013 0.000 1.131 221 F CA 3.036 61.032 58.000 -0.008 0.000 1.457 221 F CB -0.409 38.597 39.000 0.011 0.000 1.095 221 F HN 0.183 8.759 8.300 0.460 0.000 0.574 222 K N -1.352 119.105 120.400 0.096 0.000 2.366 222 K HA -0.171 4.184 4.320 0.058 0.000 0.198 222 K C 0.427 177.023 176.600 -0.007 0.000 1.044 222 K CA 0.689 57.002 56.287 0.043 0.000 0.973 222 K CB -0.325 32.197 32.500 0.037 0.000 0.767 222 K HN -0.571 7.699 8.250 0.098 0.038 0.475 223 L N 1.275 122.468 121.223 -0.050 0.000 2.397 223 L HA 0.050 4.359 4.340 -0.052 0.000 0.271 223 L C 0.245 177.069 176.870 -0.077 0.000 1.148 223 L CA -0.476 54.320 54.840 -0.074 0.000 0.825 223 L CB 0.520 42.510 42.059 -0.115 0.000 1.117 223 L HN -0.608 7.424 8.230 -0.066 0.158 0.456 224 K N 1.558 121.921 120.400 -0.061 0.000 2.120 224 K HA -0.025 4.263 4.320 -0.054 0.000 0.245 224 K C -0.457 176.095 176.600 -0.079 0.000 1.024 224 K CA -0.537 55.715 56.287 -0.058 0.000 0.906 224 K CB 0.869 33.346 32.500 -0.038 0.000 1.051 224 K HN 0.154 8.372 8.250 -0.053 0.000 0.491 225 D N -1.370 118.987 120.400 -0.072 0.000 2.472 225 D HA -0.304 4.270 4.640 -0.109 0.000 0.248 225 D C 0.873 177.127 176.300 -0.077 0.000 1.174 225 D CA 1.315 55.266 54.000 -0.082 0.000 0.883 225 D CB -0.542 40.221 40.800 -0.062 0.000 1.149 225 D HN -0.008 8.329 8.370 -0.055 0.000 0.488 226 G N 3.520 112.261 108.800 -0.099 0.000 2.179 226 G HA2 -0.484 3.481 3.960 -0.109 0.000 0.260 226 G HA3 -0.484 3.437 3.960 -0.066 0.000 0.260 226 G C -0.411 174.439 174.900 -0.083 0.000 0.977 226 G CA 0.440 45.486 45.100 -0.090 0.000 0.641 226 G HN -0.110 7.951 8.290 -0.125 0.154 0.533 227 E N 0.445 120.594 120.200 -0.085 0.000 2.349 227 E HA 0.118 4.442 4.350 -0.044 0.000 0.262 227 E C -1.387 175.168 176.600 -0.076 0.000 1.088 227 E CA -1.288 55.073 56.400 -0.065 0.000 0.899 227 E CB 2.114 31.780 29.700 -0.056 0.000 1.044 227 E HN -0.448 7.787 8.360 -0.095 0.068 0.420 228 V N 2.505 122.397 119.914 -0.037 0.000 2.628 228 V HA 0.327 4.547 4.120 -0.038 -0.123 0.306 228 V C 0.152 176.242 176.094 -0.006 0.000 1.045 228 V CA -1.535 60.760 62.300 -0.008 0.000 0.905 228 V CB 2.544 34.405 31.823 0.063 0.000 0.997 228 V HN 0.325 8.503 8.190 -0.021 0.000 0.436 229 S N 7.477 123.172 115.700 -0.007 0.000 2.327 229 S HA -0.032 4.426 4.470 -0.019 0.000 0.157 229 S C -0.661 173.948 174.600 0.015 0.000 1.227 229 S CA 1.089 59.282 58.200 -0.012 0.000 1.907 229 S CB 1.440 64.610 63.200 -0.050 0.000 0.563 229 S HN 0.854 9.163 8.310 -0.003 0.000 0.377 230 E N -3.156 117.060 120.200 0.027 0.000 2.388 230 E HA 0.141 4.508 4.350 0.028 0.000 0.269 230 E C -2.222 174.412 176.600 0.057 0.000 1.172 230 E CA -1.153 55.268 56.400 0.034 0.000 0.887 230 E CB 1.970 31.687 29.700 0.028 0.000 1.544 230 E HN -0.285 8.090 8.360 0.025 0.000 0.451 231 V N 1.132 121.080 119.914 0.055 0.000 2.397 231 V HA -0.079 4.239 4.120 0.118 -0.127 0.262 231 V C -0.536 175.661 176.094 0.173 0.000 1.047 231 V CA 0.392 62.749 62.300 0.095 0.000 1.003 231 V CB -0.026 31.798 31.823 0.002 0.000 1.037 231 V HN 0.221 8.432 8.190 0.034 0.000 0.480 232 V N 9.525 129.579 119.914 0.233 0.000 2.370 232 V HA 0.171 4.400 4.120 0.182 0.000 0.279 232 V C -1.284 175.013 176.094 0.339 0.000 1.029 232 V CA -1.765 60.676 62.300 0.235 0.000 0.870 232 V CB 0.954 32.875 31.823 0.163 0.000 0.984 232 V HN 1.058 9.393 8.190 0.242 0.000 0.451 233 K N 8.282 128.837 120.400 0.258 0.000 2.172 233 K HA 0.380 4.877 4.320 0.031 -0.158 0.276 233 K C -0.774 175.888 176.600 0.103 0.000 1.013 233 K CA -0.275 56.080 56.287 0.114 0.000 0.913 233 K CB 1.115 33.642 32.500 0.044 0.000 1.055 233 K HN 0.490 8.867 8.250 0.211 0.000 0.461 234 S N 5.826 121.583 115.700 0.095 0.000 2.794 234 S HA 0.321 4.816 4.470 0.042 0.000 0.299 234 S C 0.174 174.761 174.600 -0.021 0.000 1.179 234 S CA -1.348 56.911 58.200 0.099 0.000 0.838 234 S CB 3.285 66.631 63.200 0.244 0.000 1.206 234 S HN 0.712 9.036 8.310 0.023 0.000 0.523 235 S N 3.891 119.490 115.700 -0.169 0.000 2.442 235 S HA -0.178 4.149 4.470 -0.239 0.000 0.236 235 S C 0.894 175.248 174.600 -0.409 0.000 1.007 235 S CA 2.794 60.775 58.200 -0.365 0.000 0.965 235 S CB -0.005 62.855 63.200 -0.567 0.000 0.773 235 S HN 0.989 9.201 8.310 -0.163 0.000 0.504 236 F N -2.829 117.160 119.950 0.065 0.000 2.743 236 F HA -0.027 4.512 4.527 0.020 0.000 0.297 236 F C -0.173 175.603 175.800 -0.040 0.000 1.131 236 F CA 0.463 58.487 58.000 0.041 0.000 1.426 236 F CB 0.390 39.460 39.000 0.116 0.000 1.116 236 F HN -0.092 8.161 8.300 -0.014 0.039 0.583 237 G N -2.415 106.398 108.800 0.021 0.000 2.246 237 G HA2 -0.231 3.506 3.960 -0.373 0.000 0.196 237 G HA3 -0.231 3.883 3.960 -0.084 -0.204 0.196 237 G C -2.655 172.042 174.900 -0.338 0.000 1.180 237 G CA -0.273 44.706 45.100 -0.202 0.000 1.291 237 G HN -0.540 7.597 8.290 0.021 0.166 0.508 238 Y N 1.236 121.563 120.300 0.046 0.000 2.429 238 Y HA 0.803 5.630 4.550 0.190 -0.162 0.342 238 Y C -0.856 175.014 175.900 -0.050 0.000 1.004 238 Y CA -1.195 56.950 58.100 0.075 0.000 1.075 238 Y CB 3.487 41.972 38.460 0.043 0.000 1.214 238 Y HN -0.130 8.181 8.280 0.051 0.000 0.455 239 H N -0.447 118.817 119.070 0.322 0.000 2.690 239 H HA 0.837 5.746 4.556 0.253 -0.200 0.368 239 H C -1.228 174.224 175.328 0.207 0.000 1.150 239 H CA -1.888 54.336 56.048 0.294 0.000 1.174 239 H CB 4.474 34.507 29.762 0.451 0.000 1.684 239 H HN 1.024 9.515 8.280 0.531 0.108 0.538 240 I N 0.703 121.447 120.570 0.290 0.000 2.545 240 I HA 0.706 5.166 4.170 0.160 -0.194 0.292 240 I C -1.395 174.896 176.117 0.290 0.000 1.040 240 I CA -1.092 60.333 61.300 0.208 0.000 1.068 240 I CB 2.771 40.841 38.000 0.117 0.000 1.251 240 I HN 0.066 8.466 8.210 0.316 0.000 0.424 241 I N 3.040 123.704 120.570 0.158 0.000 2.545 241 I HA 0.590 4.996 4.170 0.153 -0.143 0.292 241 I C -1.439 174.652 176.117 -0.043 0.000 1.040 241 I CA -1.615 59.694 61.300 0.015 0.000 1.068 241 I CB 3.351 41.129 38.000 -0.370 0.000 1.251 241 I HN 0.220 8.485 8.210 0.092 0.000 0.424 242 K N 5.868 126.111 120.400 -0.263 0.000 2.324 242 K HA 0.676 4.999 4.320 -0.230 -0.141 0.253 242 K C -1.990 174.409 176.600 -0.334 0.000 0.932 242 K CA -2.107 53.942 56.287 -0.396 0.000 0.799 242 K CB 4.317 36.247 32.500 -0.950 0.000 1.154 242 K HN 0.899 8.976 8.250 -0.288 0.000 0.425 243 A N 6.123 128.790 122.820 -0.256 0.000 2.327 243 A HA 0.319 4.604 4.320 -0.265 -0.123 0.283 243 A C -1.907 175.536 177.584 -0.235 0.000 1.127 243 A CA -0.983 50.907 52.037 -0.245 0.000 0.810 243 A CB 1.586 20.459 19.000 -0.212 0.000 1.066 243 A HN 0.828 8.850 8.150 -0.213 0.000 0.492 244 D N 1.485 121.743 120.400 -0.238 0.000 2.326 244 D HA 0.135 4.662 4.640 -0.188 0.000 0.251 244 D C -0.717 175.489 176.300 -0.157 0.000 1.023 244 D CA -1.046 52.833 54.000 -0.202 0.000 0.966 244 D CB 2.455 43.124 40.800 -0.218 0.000 1.156 244 D HN 0.216 8.328 8.370 -0.264 0.099 0.494 245 K N 0.000 120.332 120.400 -0.113 0.000 2.780 245 K HA 0.000 4.277 4.320 -0.072 0.000 0.191 245 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 245 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 245 K HN 0.000 8.185 8.250 -0.108 0.000 0.543