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 2l05_1_A DATA FIRST_RESID 147 DATA SEQUENCE HMPKSPQKPI VRVFLPNKQR TVVPARCGVT VRDSLKKALM MRGLIPECCA DATA SEQUENCE VYRIQDGEKK PIGWDTDISW LTGEELHVEV LENVPL 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 147 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 147 H C 0.000 175.327 175.328 -0.002 0.000 0.993 147 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 147 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 148 M N 3.967 123.155 119.600 -0.687 0.000 2.572 148 M HA 0.274 4.577 4.480 -0.294 0.000 0.299 148 M C -2.557 173.385 176.300 -0.597 0.000 1.205 148 M CA -1.790 53.229 55.300 -0.468 0.000 0.876 148 M CB 1.868 34.335 32.600 -0.220 0.000 1.728 148 M HN 0.058 7.885 8.290 -0.772 0.000 0.458 149 P HA 0.125 4.507 4.420 -0.064 0.000 0.274 149 P C -1.153 176.088 177.300 -0.098 0.000 1.260 149 P CA -0.698 62.331 63.100 -0.119 0.000 0.793 149 P CB 0.487 32.164 31.700 -0.039 0.000 1.048 150 K N 0.748 121.125 120.400 -0.039 0.000 2.436 150 K HA -0.051 4.247 4.320 -0.037 0.000 0.275 150 K C -0.531 176.050 176.600 -0.032 0.000 0.999 150 K CA 0.765 57.034 56.287 -0.029 0.000 0.980 150 K CB 0.143 32.638 32.500 -0.008 0.000 0.919 150 K HN -0.014 8.230 8.250 -0.010 0.000 0.484 151 S N 1.364 117.046 115.700 -0.031 0.000 2.259 151 S HA 0.275 4.731 4.470 -0.025 0.000 0.181 151 S C -1.428 173.159 174.600 -0.021 0.000 1.589 151 S CA -1.949 56.235 58.200 -0.027 0.000 1.234 151 S CB 0.235 63.416 63.200 -0.032 0.000 1.119 151 S HN -0.019 8.273 8.310 -0.030 0.000 0.458 152 P HA 0.140 4.550 4.420 -0.017 0.000 0.236 152 P C -0.725 176.566 177.300 -0.016 0.000 1.709 152 P CA -0.142 62.948 63.100 -0.017 0.000 0.942 152 P CB -0.426 31.263 31.700 -0.017 0.000 1.615 153 Q N 1.411 121.202 119.800 -0.015 0.000 2.259 153 Q HA -0.080 4.252 4.340 -0.013 0.000 0.228 153 Q C -0.966 175.027 176.000 -0.012 0.000 0.909 153 Q CA -0.777 55.018 55.803 -0.013 0.000 0.948 153 Q CB -1.130 27.600 28.738 -0.013 0.000 1.041 153 Q HN 0.324 8.482 8.270 -0.016 0.103 0.445 154 K N 0.217 120.610 120.400 -0.013 0.000 2.208 154 K HA 0.428 4.742 4.320 -0.010 0.000 0.247 154 K C -2.224 174.369 176.600 -0.012 0.000 0.953 154 K CA -3.443 52.838 56.287 -0.011 0.000 0.837 154 K CB 0.160 32.654 32.500 -0.010 0.000 1.131 154 K HN -0.782 7.325 8.250 -0.014 0.135 0.431 155 P HA 0.065 4.478 4.420 -0.012 0.000 0.271 155 P C -1.371 175.923 177.300 -0.011 0.000 1.220 155 P CA -0.121 62.973 63.100 -0.010 0.000 0.768 155 P CB 0.549 32.244 31.700 -0.008 0.000 0.848 156 I N -2.855 117.704 120.570 -0.017 0.000 3.145 156 I HA 0.653 4.997 4.170 -0.021 -0.187 0.313 156 I C -1.778 174.319 176.117 -0.032 0.000 1.122 156 I CA -2.639 58.646 61.300 -0.025 0.000 0.987 156 I CB 4.009 41.989 38.000 -0.034 0.000 1.236 156 I HN -0.336 7.864 8.210 -0.017 0.000 0.453 157 V N -0.369 119.517 119.914 -0.047 0.000 2.604 157 V HA 0.325 4.413 4.120 -0.053 0.000 0.305 157 V C -1.205 174.820 176.094 -0.114 0.000 1.043 157 V CA -1.428 60.834 62.300 -0.064 0.000 0.888 157 V CB 3.232 35.023 31.823 -0.054 0.000 0.995 157 V HN 0.733 8.788 8.190 -0.047 0.106 0.429 158 R N 6.133 126.545 120.500 -0.147 0.000 2.215 158 R HA 0.296 4.464 4.340 -0.286 0.000 0.337 158 R C -1.121 174.944 176.300 -0.391 0.000 1.010 158 R CA -0.754 55.179 56.100 -0.278 0.000 0.871 158 R CB 0.569 30.717 30.300 -0.253 0.000 1.134 158 R HN 0.274 8.479 8.270 -0.107 0.000 0.477 159 V N 4.742 124.412 119.914 -0.407 0.000 2.370 159 V HA 0.192 4.280 4.120 -0.291 -0.142 0.283 159 V C -1.528 174.300 176.094 -0.442 0.000 1.023 159 V CA -0.954 61.142 62.300 -0.340 0.000 0.857 159 V CB 1.680 33.395 31.823 -0.181 0.000 0.985 159 V HN 0.694 8.672 8.190 -0.353 0.000 0.443 160 F N 7.232 127.047 119.950 -0.225 0.000 2.404 160 F HA 0.199 4.674 4.527 -0.087 0.000 0.358 160 F C -1.032 174.735 175.800 -0.055 0.000 1.120 160 F CA -0.387 57.532 58.000 -0.135 0.000 1.144 160 F CB 0.309 39.214 39.000 -0.158 0.000 1.133 160 F HN 0.801 8.936 8.300 -0.095 0.109 0.495 161 L N 3.246 124.539 121.223 0.116 0.000 2.399 161 L HA 0.414 4.814 4.340 0.101 0.000 0.265 161 L C -1.196 175.745 176.870 0.118 0.000 1.089 161 L CA -2.867 52.033 54.840 0.100 0.000 0.802 161 L CB 0.429 42.526 42.059 0.062 0.000 1.180 161 L HN 0.381 8.553 8.230 0.086 0.110 0.454 162 P HA -0.031 4.450 4.420 0.102 0.000 0.270 162 P C -0.518 176.828 177.300 0.076 0.000 1.223 162 P CA 0.519 63.676 63.100 0.094 0.000 0.785 162 P CB 0.477 32.229 31.700 0.086 0.000 0.923 163 N N -0.334 118.407 118.700 0.067 0.000 2.754 163 N HA -0.336 4.434 4.740 0.049 0.000 0.248 163 N C -0.904 174.642 175.510 0.059 0.000 1.093 163 N CA 0.970 54.052 53.050 0.055 0.000 0.699 163 N CB -1.584 36.929 38.487 0.044 0.000 1.016 163 N HN 0.412 8.833 8.380 0.068 0.000 0.552 164 K N -10.157 110.288 120.400 0.075 0.000 3.230 164 K HA -0.513 3.866 4.320 0.099 0.000 0.285 164 K C -1.301 175.355 176.600 0.093 0.000 1.196 164 K CA 1.435 57.772 56.287 0.084 0.000 0.838 164 K CB -2.196 30.340 32.500 0.061 0.000 1.262 164 K HN 0.324 8.601 8.250 0.081 0.022 0.492 165 Q N -2.611 117.246 119.800 0.094 0.000 2.195 165 Q HA 0.282 4.658 4.340 0.061 0.000 0.250 165 Q C -1.063 174.983 176.000 0.078 0.000 0.988 165 Q CA -1.102 54.744 55.803 0.072 0.000 0.911 165 Q CB 2.589 31.355 28.738 0.048 0.000 1.258 165 Q HN -0.495 7.806 8.270 0.098 0.028 0.475 166 R N -1.763 118.741 120.500 0.007 0.000 2.692 166 R HA 0.787 5.247 4.340 -0.120 -0.191 0.269 166 R C -1.565 174.655 176.300 -0.134 0.000 1.030 166 R CA -1.302 54.733 56.100 -0.108 0.000 0.882 166 R CB 2.963 33.150 30.300 -0.189 0.000 1.250 166 R HN 0.241 8.513 8.270 0.002 0.000 0.465 167 T N -0.263 114.168 114.554 -0.204 0.000 2.853 167 T HA 0.292 4.570 4.350 -0.120 0.000 0.311 167 T C -2.423 172.166 174.700 -0.185 0.000 1.307 167 T CA -0.747 61.265 62.100 -0.147 0.000 1.019 167 T CB 1.884 70.704 68.868 -0.082 0.000 1.264 167 T HN 0.772 8.831 8.240 -0.302 0.000 0.497 168 V N 5.352 125.189 119.914 -0.129 0.000 2.487 168 V HA 0.801 5.024 4.120 -0.149 -0.193 0.298 168 V C -1.065 174.986 176.094 -0.073 0.000 1.028 168 V CA -1.698 60.531 62.300 -0.118 0.000 0.860 168 V CB 2.433 34.192 31.823 -0.106 0.000 0.991 168 V HN 0.211 8.342 8.190 -0.098 0.000 0.427 169 V N 2.004 121.880 119.914 -0.063 0.000 2.735 169 V HA 0.698 4.800 4.120 -0.029 0.000 0.310 169 V C -2.781 173.297 176.094 -0.027 0.000 1.061 169 V CA -4.254 58.025 62.300 -0.035 0.000 0.913 169 V CB 2.400 34.210 31.823 -0.022 0.000 1.005 169 V HN 0.482 8.625 8.190 -0.079 0.000 0.428 170 P HA 0.081 4.633 4.420 -0.014 -0.141 0.271 170 P C -1.234 176.066 177.300 0.001 0.000 1.233 170 P CA -0.328 62.767 63.100 -0.009 0.000 0.764 170 P CB -0.444 31.252 31.700 -0.006 0.000 0.825 171 A N 6.328 129.150 122.820 0.002 0.000 2.475 171 A HA -0.060 4.274 4.320 0.023 0.000 0.293 171 A C -0.849 176.750 177.584 0.024 0.000 1.252 171 A CA -0.107 51.941 52.037 0.017 0.000 0.920 171 A CB 0.021 19.031 19.000 0.018 0.000 1.125 171 A HN 0.404 8.436 8.150 -0.004 0.116 0.528 172 R N 2.871 123.391 120.500 0.033 0.000 2.514 172 R HA 0.208 4.565 4.340 0.027 0.000 0.301 172 R C -0.643 175.691 176.300 0.056 0.000 0.962 172 R CA -1.962 54.159 56.100 0.035 0.000 0.882 172 R CB 2.458 32.774 30.300 0.027 0.000 1.143 172 R HN -0.262 8.029 8.270 0.035 0.000 0.452 173 C N 3.954 123.286 119.300 0.054 0.000 2.629 173 C HA -0.361 4.168 4.460 0.115 0.000 0.410 173 C C 1.170 176.203 174.990 0.071 0.000 1.339 173 C CA 1.408 60.472 59.018 0.077 0.000 1.810 173 C CB -0.231 27.543 27.740 0.057 0.000 2.549 173 C HN 0.614 8.867 8.230 0.038 0.000 0.589 174 G N 7.265 116.119 108.800 0.089 0.000 2.284 174 G HA2 -0.363 3.695 3.960 0.071 0.000 0.216 174 G HA3 -0.363 3.629 3.960 0.052 0.000 0.216 174 G C -1.212 173.719 174.900 0.051 0.000 1.009 174 G CA -0.221 44.918 45.100 0.065 0.000 0.625 174 G HN 0.596 9.060 8.290 0.125 -0.100 0.501 175 V N 4.798 124.743 119.914 0.052 0.000 2.498 175 V HA 0.140 4.281 4.120 0.035 0.000 0.279 175 V C -0.403 175.717 176.094 0.043 0.000 1.048 175 V CA -0.554 61.771 62.300 0.042 0.000 0.967 175 V CB 0.790 32.636 31.823 0.038 0.000 0.988 175 V HN -0.662 7.482 8.190 0.058 0.080 0.473 176 T N 3.681 118.257 114.554 0.037 0.000 2.882 176 T HA 0.095 4.601 4.350 0.013 -0.148 0.287 176 T C 1.758 176.496 174.700 0.062 0.000 1.014 176 T CA -0.850 61.271 62.100 0.036 0.000 1.049 176 T CB 1.167 70.061 68.868 0.042 0.000 1.001 176 T HN 0.032 8.293 8.240 0.036 0.000 0.525 177 V N 3.604 123.552 119.914 0.057 0.000 2.380 177 V HA -0.567 3.580 4.120 0.046 0.000 0.251 177 V C 1.665 177.898 176.094 0.232 0.000 1.063 177 V CA 4.873 67.217 62.300 0.074 0.000 1.055 177 V CB -0.485 31.312 31.823 -0.045 0.000 0.657 177 V HN 0.542 8.745 8.190 0.021 0.000 0.455 178 R N -0.364 120.333 120.500 0.328 0.000 2.080 178 R HA -0.427 4.278 4.340 0.609 0.000 0.236 178 R C 1.782 178.173 176.300 0.151 0.000 1.137 178 R CA 3.895 60.205 56.100 0.349 0.000 0.943 178 R CB -0.188 30.239 30.300 0.211 0.000 0.846 178 R HN 0.280 8.612 8.270 0.261 0.094 0.431 179 D N -3.732 116.726 120.400 0.096 0.000 2.310 179 D HA -0.145 4.514 4.640 0.033 0.000 0.212 179 D C 1.476 177.808 176.300 0.053 0.000 0.965 179 D CA 2.429 56.460 54.000 0.052 0.000 0.879 179 D CB -0.044 40.778 40.800 0.037 0.000 0.921 179 D HN -0.236 8.194 8.370 0.100 0.000 0.510 180 S N -0.637 115.107 115.700 0.073 0.000 2.388 180 S HA -0.051 4.442 4.470 0.039 0.000 0.223 180 S C 1.414 176.053 174.600 0.064 0.000 1.034 180 S CA 3.186 61.420 58.200 0.056 0.000 0.963 180 S CB 0.700 63.929 63.200 0.048 0.000 0.827 180 S HN -0.389 7.838 8.310 0.094 0.140 0.481 181 L N -0.614 120.680 121.223 0.117 0.000 2.592 181 L HA 0.107 4.495 4.340 0.081 0.000 0.227 181 L C 0.543 177.468 176.870 0.091 0.000 1.127 181 L CA 0.388 55.307 54.840 0.133 0.000 0.884 181 L CB -0.833 41.388 42.059 0.269 0.000 1.065 181 L HN 0.053 8.381 8.230 0.163 0.000 0.457 182 K N 0.056 120.488 120.400 0.053 0.000 2.113 182 K HA -0.468 3.830 4.320 -0.037 0.000 0.208 182 K C 1.501 178.098 176.600 -0.005 0.000 1.047 182 K CA 3.610 59.895 56.287 -0.002 0.000 0.928 182 K CB -0.980 31.514 32.500 -0.010 0.000 0.716 182 K HN -0.000 8.225 8.250 0.066 0.064 0.446 183 K N -0.500 119.905 120.400 0.008 0.000 2.025 183 K HA -0.270 4.048 4.320 -0.004 0.000 0.207 183 K C 1.477 178.080 176.600 0.005 0.000 1.049 183 K CA 2.864 59.152 56.287 0.003 0.000 0.933 183 K CB -0.420 32.083 32.500 0.004 0.000 0.714 183 K HN -0.160 8.088 8.250 0.016 0.012 0.438 184 A N -1.198 121.632 122.820 0.017 0.000 1.902 184 A HA -0.227 4.100 4.320 0.011 0.000 0.217 184 A C 2.436 180.034 177.584 0.023 0.000 1.181 184 A CA 2.716 54.766 52.037 0.021 0.000 0.623 184 A CB -0.709 18.311 19.000 0.033 0.000 0.818 184 A HN -0.091 8.002 8.150 0.025 0.072 0.443 185 L N -2.638 118.598 121.223 0.021 0.000 2.017 185 L HA -0.422 3.926 4.340 0.014 0.000 0.208 185 L C 2.367 179.224 176.870 -0.022 0.000 1.073 185 L CA 2.886 57.722 54.840 -0.007 0.000 0.745 185 L CB -0.348 41.669 42.059 -0.069 0.000 0.894 185 L HN 0.293 8.541 8.230 0.030 0.000 0.432 186 M N 0.765 120.350 119.600 -0.024 0.000 2.080 186 M HA -0.355 4.106 4.480 -0.032 0.000 0.260 186 M C 2.318 178.610 176.300 -0.013 0.000 1.068 186 M CA 2.663 57.949 55.300 -0.024 0.000 1.109 186 M CB -0.091 32.496 32.600 -0.021 0.000 1.342 186 M HN -0.131 8.145 8.290 -0.022 0.000 0.405 187 M N -2.177 117.420 119.600 -0.006 0.000 2.460 187 M HA -0.190 4.288 4.480 -0.003 0.000 0.263 187 M C 0.817 177.119 176.300 0.002 0.000 1.071 187 M CA 2.854 58.154 55.300 -0.001 0.000 1.096 187 M CB -0.251 32.350 32.600 0.001 0.000 1.408 187 M HN -0.124 8.164 8.290 -0.004 0.000 0.463 188 R N -2.427 118.075 120.500 0.004 0.000 2.290 188 R HA 0.160 4.507 4.340 0.012 0.000 0.197 188 R C 0.536 176.838 176.300 0.003 0.000 0.913 188 R CA -1.026 55.080 56.100 0.010 0.000 1.040 188 R CB -0.394 29.919 30.300 0.021 0.000 0.992 188 R HN -0.610 7.505 8.270 0.002 0.156 0.500 189 G N -0.185 108.611 108.800 -0.007 0.000 2.160 189 G HA2 -0.411 3.538 3.960 -0.018 0.000 0.244 189 G HA3 -0.411 3.544 3.960 -0.008 0.000 0.244 189 G C -0.913 173.975 174.900 -0.020 0.000 1.022 189 G CA 0.496 45.588 45.100 -0.013 0.000 0.741 189 G HN -0.287 7.816 8.290 -0.009 0.182 0.508 190 L N 0.244 121.451 121.223 -0.026 0.000 2.322 190 L HA 0.357 4.679 4.340 -0.031 0.000 0.281 190 L C -0.287 176.528 176.870 -0.090 0.000 1.014 190 L CA -1.420 53.397 54.840 -0.038 0.000 0.815 190 L CB 1.430 43.483 42.059 -0.009 0.000 1.247 190 L HN -0.244 7.971 8.230 -0.024 0.000 0.421 191 I N -1.479 119.027 120.570 -0.107 0.000 2.472 191 I HA 0.430 4.491 4.170 -0.182 0.000 0.290 191 I C -0.616 175.330 176.117 -0.285 0.000 1.016 191 I CA -3.141 58.057 61.300 -0.171 0.000 1.348 191 I CB 0.049 37.973 38.000 -0.127 0.000 1.417 191 I HN 0.243 8.407 8.210 -0.076 0.000 0.521 192 P HA -0.203 3.401 4.420 -1.360 0.000 0.221 192 P C 0.824 177.743 177.300 -0.635 0.000 1.145 192 P CA 2.329 64.840 63.100 -0.981 0.000 0.795 192 P CB -0.152 30.884 31.700 -1.107 0.000 0.775 193 E N -3.102 116.908 120.200 -0.316 0.000 2.435 193 E HA -0.119 4.163 4.350 -0.114 0.000 0.195 193 E C 0.246 176.815 176.600 -0.051 0.000 1.029 193 E CA 1.406 57.722 56.400 -0.140 0.000 0.865 193 E CB -1.108 28.532 29.700 -0.100 0.000 0.833 193 E HN 0.599 8.743 8.360 -0.288 0.044 0.510 194 C N -0.625 118.639 119.300 -0.059 0.000 2.884 194 C HA 0.136 4.608 4.460 0.021 0.000 0.287 194 C C -1.227 173.799 174.990 0.059 0.000 1.310 194 C CA -0.897 58.123 59.018 0.003 0.000 1.725 194 C CB 0.615 28.349 27.740 -0.011 0.000 2.060 194 C HN -0.158 7.839 8.230 -0.121 0.161 0.618 195 C N 1.310 120.675 119.300 0.107 0.000 2.441 195 C HA 0.858 5.665 4.460 0.214 -0.218 0.318 195 C C -1.985 173.298 174.990 0.488 0.000 1.222 195 C CA -1.083 58.099 59.018 0.273 0.000 1.474 195 C CB 4.017 31.949 27.740 0.319 0.000 2.125 195 C HN -0.701 7.378 8.230 0.043 0.177 0.479 196 A N 3.683 126.714 122.820 0.352 0.000 2.337 196 A HA 0.406 4.935 4.320 0.349 0.000 0.329 196 A C -2.358 175.314 177.584 0.147 0.000 1.146 196 A CA -1.377 50.829 52.037 0.282 0.000 0.800 196 A CB 2.569 21.698 19.000 0.215 0.000 1.220 196 A HN 0.972 9.174 8.150 0.273 0.111 0.472 197 V N 2.369 122.256 119.914 -0.046 0.000 2.680 197 V HA 0.836 5.032 4.120 -0.191 -0.190 0.309 197 V C -1.079 174.999 176.094 -0.027 0.000 1.052 197 V CA -1.396 60.780 62.300 -0.207 0.000 0.908 197 V CB 3.190 34.657 31.823 -0.593 0.000 1.001 197 V HN 0.479 8.634 8.190 -0.058 0.000 0.431 198 Y N 1.498 121.769 120.300 -0.049 0.000 2.597 198 Y HA 0.769 5.399 4.550 -0.043 -0.106 0.340 198 Y C -2.872 173.050 175.900 0.037 0.000 1.097 198 Y CA -2.377 55.715 58.100 -0.013 0.000 1.037 198 Y CB 3.534 41.997 38.460 0.006 0.000 1.305 198 Y HN -0.016 7.976 8.280 -0.480 0.000 0.463 199 R N -2.836 117.785 120.500 0.201 0.000 2.892 199 R HA 0.555 4.975 4.340 0.134 0.000 0.265 199 R C -1.546 174.881 176.300 0.211 0.000 1.025 199 R CA -2.563 53.630 56.100 0.156 0.000 0.982 199 R CB 4.208 34.555 30.300 0.078 0.000 1.185 199 R HN 0.518 8.920 8.270 0.219 0.000 0.484 200 I N 0.596 121.269 120.570 0.171 0.000 2.307 200 I HA 0.541 5.023 4.170 0.127 -0.235 0.289 200 I C -0.916 175.250 176.117 0.082 0.000 1.021 200 I CA -0.660 60.716 61.300 0.127 0.000 1.224 200 I CB 0.416 38.484 38.000 0.114 0.000 1.376 200 I HN 0.569 8.874 8.210 0.159 0.000 0.470 201 Q N 7.933 127.771 119.800 0.063 0.000 2.327 201 Q HA 0.240 4.607 4.340 0.045 0.000 0.270 201 Q C -0.585 175.434 176.000 0.032 0.000 1.022 201 Q CA -1.063 54.768 55.803 0.046 0.000 0.773 201 Q CB 2.365 31.131 28.738 0.046 0.000 1.251 201 Q HN 0.686 8.995 8.270 0.064 0.000 0.457 202 D N 8.491 128.906 120.400 0.026 0.000 2.837 202 D HA -0.353 4.297 4.640 0.015 0.000 0.230 202 D C -0.274 176.034 176.300 0.013 0.000 1.152 202 D CA 1.218 55.228 54.000 0.017 0.000 0.736 202 D CB -0.857 39.952 40.800 0.014 0.000 1.084 202 D HN 0.856 9.243 8.370 0.028 0.000 0.429 203 G N -5.522 103.288 108.800 0.016 0.000 2.176 203 G HA2 -0.464 3.502 3.960 0.010 0.000 0.253 203 G HA3 -0.464 3.497 3.960 0.002 0.000 0.253 203 G C -0.792 174.110 174.900 0.004 0.000 0.979 203 G CA -0.037 45.068 45.100 0.008 0.000 0.641 203 G HN 0.296 8.575 8.290 0.024 0.025 0.530 204 E N 1.409 121.615 120.200 0.010 0.000 2.191 204 E HA 0.140 4.481 4.350 -0.016 0.000 0.278 204 E C -0.864 175.746 176.600 0.017 0.000 0.972 204 E CA -1.298 55.103 56.400 0.001 0.000 0.804 204 E CB 1.715 31.416 29.700 0.001 0.000 1.110 204 E HN -0.244 7.928 8.360 0.018 0.200 0.394 205 K N 4.088 124.477 120.400 -0.019 0.000 2.250 205 K HA 0.264 4.848 4.320 0.114 -0.196 0.285 205 K C -0.279 176.317 176.600 -0.007 0.000 1.097 205 K CA -0.024 56.256 56.287 -0.013 0.000 0.913 205 K CB 0.325 32.675 32.500 -0.250 0.000 1.179 205 K HN 0.338 8.556 8.250 -0.054 0.000 0.462 206 K N 5.096 125.541 120.400 0.076 0.000 2.213 206 K HA 0.508 4.843 4.320 0.024 0.000 0.270 206 K C -2.159 174.502 176.600 0.101 0.000 1.002 206 K CA -3.674 52.649 56.287 0.060 0.000 0.868 206 K CB 0.431 32.963 32.500 0.053 0.000 1.093 206 K HN 0.414 8.736 8.250 0.120 0.000 0.454 207 P HA 0.231 4.891 4.420 0.145 -0.153 0.272 207 P C -0.623 176.691 177.300 0.023 0.000 1.223 207 P CA -0.255 62.890 63.100 0.075 0.000 0.784 207 P CB 0.611 32.336 31.700 0.043 0.000 0.923 208 I N 0.429 120.981 120.570 -0.029 0.000 2.545 208 I HA 0.094 4.223 4.170 -0.068 0.000 0.292 208 I C -0.604 175.415 176.117 -0.162 0.000 1.040 208 I CA -0.929 60.311 61.300 -0.101 0.000 1.068 208 I CB 3.575 41.488 38.000 -0.144 0.000 1.251 208 I HN 0.538 8.644 8.210 -0.028 0.088 0.424 209 G N 3.362 112.088 108.800 -0.124 0.000 2.370 209 G HA2 0.237 4.186 3.960 -0.018 0.000 0.272 209 G HA3 0.237 4.172 3.960 -0.043 0.000 0.272 209 G C 0.490 175.340 174.900 -0.084 0.000 1.208 209 G CA -0.868 44.189 45.100 -0.072 0.000 0.856 209 G HN 0.192 8.414 8.290 -0.113 0.000 0.500 210 W N 2.427 123.707 121.300 -0.034 0.000 2.350 210 W HA -0.369 4.273 4.660 -0.030 0.000 0.289 210 W C 0.200 176.689 176.519 -0.050 0.000 1.215 210 W CA 3.041 60.366 57.345 -0.034 0.000 1.236 210 W CB 0.215 29.662 29.460 -0.022 0.000 1.130 210 W HN 0.624 8.967 8.180 0.271 0.000 0.541 211 D N -4.690 115.798 120.400 0.146 0.000 2.328 211 D HA 0.042 4.725 4.640 0.072 0.000 0.226 211 D C 0.178 176.448 176.300 -0.051 0.000 1.066 211 D CA 0.747 54.777 54.000 0.050 0.000 0.861 211 D CB -0.717 40.103 40.800 0.033 0.000 0.912 211 D HN -0.169 8.252 8.370 0.146 0.036 0.521 212 T N 3.509 118.000 114.554 -0.105 0.000 2.897 212 T HA -0.005 4.147 4.350 -0.330 0.000 0.294 212 T C -1.005 173.579 174.700 -0.194 0.000 1.004 212 T CA 0.710 62.658 62.100 -0.253 0.000 1.106 212 T CB 1.138 69.813 68.868 -0.321 0.000 0.949 212 T HN -0.509 7.501 8.240 -0.068 0.190 0.520 213 D N 6.024 126.269 120.400 -0.258 0.000 2.487 213 D HA -0.141 4.686 4.640 0.003 -0.185 0.243 213 D C 1.400 177.746 176.300 0.077 0.000 1.154 213 D CA 2.068 56.050 54.000 -0.030 0.000 0.876 213 D CB 0.192 41.066 40.800 0.124 0.000 1.161 213 D HN 0.455 8.555 8.370 -0.451 0.000 0.478 214 I N 5.557 126.173 120.570 0.077 0.000 2.567 214 I HA -0.342 3.857 4.170 0.048 0.000 0.257 214 I C 0.702 176.897 176.117 0.130 0.000 1.184 214 I CA 2.669 64.014 61.300 0.075 0.000 1.451 214 I CB 0.174 38.200 38.000 0.043 0.000 1.089 214 I HN 0.318 8.564 8.210 0.059 0.000 0.441 215 S N 1.454 117.267 115.700 0.188 0.000 2.419 215 S HA -0.222 4.302 4.470 0.090 0.000 0.233 215 S C 1.678 176.388 174.600 0.183 0.000 1.016 215 S CA 2.790 61.087 58.200 0.162 0.000 0.974 215 S CB -0.479 62.811 63.200 0.149 0.000 0.786 215 S HN -0.123 8.264 8.310 0.198 0.042 0.492 216 W N 1.081 122.373 121.300 -0.013 0.000 2.595 216 W HA -0.082 4.573 4.660 -0.009 0.000 0.257 216 W C 0.379 176.887 176.519 -0.018 0.000 1.267 216 W CA 2.519 59.856 57.345 -0.013 0.000 1.300 216 W CB 0.082 29.535 29.460 -0.012 0.000 1.120 216 W HN -0.139 8.291 8.180 0.646 0.138 0.618 217 L N -2.263 119.069 121.223 0.181 0.000 2.965 217 L HA 0.327 4.719 4.340 0.087 0.000 0.254 217 L C -0.675 176.220 176.870 0.042 0.000 1.220 217 L CA -1.290 53.601 54.840 0.086 0.000 1.023 217 L CB -0.530 41.555 42.059 0.043 0.000 1.355 217 L HN -0.435 7.717 8.230 0.189 0.191 0.545 218 T N 3.300 117.877 114.554 0.039 0.000 2.736 218 T HA -0.335 4.021 4.350 0.010 0.000 0.275 218 T C 0.993 175.696 174.700 0.004 0.000 0.962 218 T CA 3.159 65.267 62.100 0.013 0.000 1.214 218 T CB -0.681 68.188 68.868 0.002 0.000 0.904 218 T HN -0.602 7.598 8.240 0.054 0.072 0.529 219 G N 7.306 116.105 108.800 -0.002 0.000 2.141 219 G HA2 -0.427 3.529 3.960 -0.007 0.000 0.231 219 G HA3 -0.427 3.533 3.960 0.000 0.000 0.231 219 G C -0.866 174.037 174.900 0.005 0.000 0.984 219 G CA -0.162 44.937 45.100 -0.002 0.000 0.660 219 G HN 0.158 8.444 8.290 -0.007 0.000 0.525 220 E N 0.989 121.191 120.200 0.003 0.000 2.283 220 E HA 0.247 4.612 4.350 0.024 0.000 0.271 220 E C -1.041 175.555 176.600 -0.006 0.000 1.031 220 E CA -1.786 54.620 56.400 0.010 0.000 0.868 220 E CB 1.504 31.211 29.700 0.013 0.000 1.094 220 E HN -0.059 8.256 8.360 -0.001 0.045 0.401 221 E N 1.887 122.100 120.200 0.023 0.000 2.092 221 E HA 0.604 5.139 4.350 -0.032 -0.205 0.271 221 E C -0.567 176.000 176.600 -0.054 0.000 0.919 221 E CA -1.018 55.397 56.400 0.026 0.000 0.760 221 E CB 0.958 30.764 29.700 0.177 0.000 1.106 221 E HN 0.307 8.696 8.360 0.048 0.000 0.408 222 L N 3.999 125.130 121.223 -0.153 0.000 2.360 222 L HA 0.415 4.787 4.340 -0.180 -0.140 0.271 222 L C -0.611 176.029 176.870 -0.384 0.000 1.057 222 L CA -1.325 53.377 54.840 -0.229 0.000 0.803 222 L CB 2.002 43.931 42.059 -0.217 0.000 1.207 222 L HN 0.744 8.772 8.230 -0.160 0.107 0.445 223 H N 0.713 119.581 119.070 -0.337 0.000 2.609 223 H HA 0.415 5.071 4.556 -0.042 -0.125 0.344 223 H C -0.866 174.223 175.328 -0.399 0.000 1.040 223 H CA -1.048 54.788 56.048 -0.353 0.000 1.216 223 H CB 2.770 32.203 29.762 -0.549 0.000 1.529 223 H HN -0.104 7.912 8.280 -0.440 0.000 0.519 224 V N 4.693 124.597 119.914 -0.017 0.000 2.481 224 V HA 0.575 4.925 4.120 0.013 -0.222 0.286 224 V C -0.011 176.167 176.094 0.139 0.000 1.042 224 V CA -1.553 60.781 62.300 0.056 0.000 0.928 224 V CB 0.380 32.275 31.823 0.121 0.000 0.986 224 V HN 0.013 8.240 8.190 0.062 0.000 0.462 225 E N 7.176 127.489 120.200 0.188 0.000 2.195 225 E HA 0.251 4.703 4.350 0.170 0.000 0.271 225 E C -1.487 175.210 176.600 0.160 0.000 0.923 225 E CA -2.730 53.784 56.400 0.189 0.000 0.790 225 E CB 2.980 32.815 29.700 0.225 0.000 1.155 225 E HN 0.766 9.130 8.360 0.195 0.113 0.402 226 V N 4.796 124.783 119.914 0.122 0.000 2.385 226 V HA 0.101 4.418 4.120 0.106 -0.133 0.269 226 V C 0.247 176.390 176.094 0.081 0.000 1.043 226 V CA -0.401 61.957 62.300 0.097 0.000 0.906 226 V CB -0.643 31.224 31.823 0.073 0.000 0.995 226 V HN 0.445 8.703 8.190 0.112 0.000 0.467 227 L N 7.275 128.545 121.223 0.079 0.000 2.044 227 L HA -0.131 4.248 4.340 0.064 0.000 0.205 227 L C 0.880 177.775 176.870 0.042 0.000 1.075 227 L CA 2.341 57.218 54.840 0.062 0.000 0.747 227 L CB 0.199 42.296 42.059 0.063 0.000 0.903 227 L HN 0.727 8.902 8.230 0.087 0.107 0.435 228 E N -2.163 118.058 120.200 0.035 0.000 2.220 228 E HA 0.141 4.506 4.350 0.024 0.000 0.256 228 E C -1.101 175.514 176.600 0.024 0.000 0.881 228 E CA -0.831 55.584 56.400 0.024 0.000 0.766 228 E CB 1.291 31.001 29.700 0.016 0.000 1.187 228 E HN -0.615 7.767 8.360 0.037 0.000 0.419 229 N N 2.166 120.880 118.700 0.024 0.000 2.270 229 N HA -0.175 4.582 4.740 0.028 0.000 0.181 229 N C 0.174 175.694 175.510 0.017 0.000 1.016 229 N CA 1.398 54.463 53.050 0.024 0.000 0.870 229 N CB 0.239 38.741 38.487 0.025 0.000 0.979 229 N HN 0.244 8.638 8.380 0.023 0.000 0.431 230 V N 2.660 122.582 119.914 0.013 0.000 2.439 230 V HA 0.081 4.206 4.120 0.009 0.000 0.271 230 V C -1.889 174.208 176.094 0.006 0.000 1.040 230 V CA -2.153 60.153 62.300 0.009 0.000 1.002 230 V CB 0.133 31.961 31.823 0.008 0.000 1.000 230 V HN -0.404 7.795 8.190 0.014 0.000 0.477 231 P HA 0.149 4.568 4.420 -0.001 0.000 0.286 231 P C -1.572 175.727 177.300 -0.002 0.000 1.321 231 P CA -0.603 62.497 63.100 0.000 0.000 0.790 231 P CB 0.055 31.755 31.700 0.000 0.000 0.897 232 L N 0.000 121.221 121.223 -0.004 0.000 2.949 232 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 232 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 232 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 232 L HN 0.000 8.227 8.230 -0.005 0.000 0.502