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 1sxd_1_A DATA FIRST_RESID 164 DATA SEQUENCE GSHMAALEGY RKEQERLGIP YDPIHWSTDQ VLHWVVWVMK EFSMTDIDLT DATA SEQUENCE TLNISGRELC SLNQEDFFQR VPRGEILWSH LELLRKYVLA S 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 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 4.069 3.960 0.181 0.000 0.244 164 G C 0.000 174.903 174.900 0.005 0.000 0.946 164 G CA 0.000 45.162 45.100 0.103 0.000 0.502 165 S N -1.498 114.194 115.700 -0.013 0.000 2.711 165 S HA 0.150 4.567 4.470 -0.088 0.000 0.247 165 S C -0.906 173.607 174.600 -0.145 0.000 1.079 165 S CA -0.415 57.742 58.200 -0.071 0.000 1.050 165 S CB 0.599 63.787 63.200 -0.020 0.000 0.885 165 S HN 0.011 8.320 8.310 -0.003 0.000 0.498 166 H N 3.119 122.195 119.070 0.011 0.000 2.761 166 H HA 0.129 4.720 4.556 0.059 0.000 0.284 166 H C -0.046 175.316 175.328 0.058 0.000 1.105 166 H CA -0.223 55.853 56.048 0.046 0.000 1.352 166 H CB 0.557 30.351 29.762 0.054 0.000 1.423 166 H HN -0.098 8.203 8.280 0.143 0.066 0.464 167 M N 5.691 125.380 119.600 0.148 0.000 2.492 167 M HA -0.246 4.330 4.480 0.160 0.000 0.262 167 M C 1.046 177.435 176.300 0.148 0.000 1.090 167 M CA 0.075 55.465 55.300 0.150 0.000 1.110 167 M CB -1.104 31.578 32.600 0.137 0.000 1.407 167 M HN 0.584 8.939 8.290 0.109 0.000 0.470 168 A N 0.260 123.176 122.820 0.159 0.000 1.859 168 A HA -0.388 4.007 4.320 0.125 0.000 0.217 168 A C 1.619 179.274 177.584 0.117 0.000 1.198 168 A CA 3.450 55.570 52.037 0.139 0.000 0.629 168 A CB -0.951 18.139 19.000 0.149 0.000 0.830 168 A HN 0.413 8.633 8.150 0.192 0.045 0.446 169 A N -2.519 120.350 122.820 0.080 0.000 1.929 169 A HA -0.172 4.158 4.320 0.016 0.000 0.216 169 A C 1.819 179.270 177.584 -0.222 0.000 1.176 169 A CA 2.391 54.369 52.037 -0.099 0.000 0.628 169 A CB -0.759 18.131 19.000 -0.183 0.000 0.816 169 A HN -0.140 8.084 8.150 0.124 0.000 0.444 170 L N -0.135 121.109 121.223 0.035 0.000 1.988 170 L HA -0.156 4.636 4.340 0.753 0.000 0.207 170 L C 1.843 178.834 176.870 0.202 0.000 1.071 170 L CA 2.975 58.004 54.840 0.316 0.000 0.744 170 L CB -0.042 42.211 42.059 0.322 0.000 0.893 170 L HN -0.599 7.590 8.230 0.084 0.091 0.433 171 E N -1.592 118.697 120.200 0.148 0.000 2.160 171 E HA -0.432 3.980 4.350 0.103 0.000 0.195 171 E C 2.820 179.444 176.600 0.040 0.000 0.991 171 E CA 3.118 59.578 56.400 0.100 0.000 0.810 171 E CB -0.499 29.265 29.700 0.106 0.000 0.742 171 E HN 0.501 8.842 8.360 0.154 0.111 0.466 172 G N -0.227 108.612 108.800 0.065 0.000 2.453 172 G HA2 -0.287 3.819 3.960 0.243 0.000 0.215 172 G HA3 -0.287 3.921 3.960 0.413 0.000 0.215 172 G C 0.999 175.571 174.900 -0.547 0.000 1.201 172 G CA 1.960 47.117 45.100 0.094 0.000 0.784 172 G HN -0.495 7.745 8.290 0.097 0.108 0.545 173 Y N 3.621 123.385 120.300 -0.893 0.000 2.286 173 Y HA -0.148 3.239 4.550 -1.938 0.000 0.293 173 Y C 2.556 178.117 175.900 -0.564 0.000 1.124 173 Y CA 1.710 59.169 58.100 -1.068 0.000 1.178 173 Y CB 0.483 38.669 38.460 -0.458 0.000 1.010 173 Y HN -0.377 7.744 8.280 -0.264 0.000 0.536 174 R N -0.627 119.628 120.500 -0.408 0.000 2.096 174 R HA -0.362 3.707 4.340 -0.729 -0.166 0.235 174 R C 1.611 177.719 176.300 -0.320 0.000 1.127 174 R CA 3.067 58.898 56.100 -0.449 0.000 0.968 174 R CB -0.322 29.891 30.300 -0.144 0.000 0.861 174 R HN 0.543 8.620 8.270 -0.146 0.105 0.440 175 K N -4.078 116.189 120.400 -0.221 0.000 2.362 175 K HA -0.252 4.006 4.320 -0.103 0.000 0.200 175 K C 0.669 177.144 176.600 -0.208 0.000 1.046 175 K CA 2.534 58.734 56.287 -0.144 0.000 0.952 175 K CB -0.388 32.082 32.500 -0.049 0.000 0.753 175 K HN -0.207 7.825 8.250 -0.188 0.105 0.466 176 E N -2.917 117.052 120.200 -0.384 0.000 2.447 176 E HA -0.004 4.211 4.350 -0.226 0.000 0.195 176 E C 0.863 177.168 176.600 -0.492 0.000 1.028 176 E CA 1.049 57.203 56.400 -0.409 0.000 0.876 176 E CB 0.203 29.547 29.700 -0.593 0.000 0.885 176 E HN -0.462 7.406 8.360 -0.505 0.189 0.500 177 Q N -1.881 117.567 119.800 -0.586 0.000 2.178 177 Q HA -0.111 3.889 4.340 -0.565 0.000 0.195 177 Q C 1.627 177.450 176.000 -0.294 0.000 0.960 177 Q CA 2.672 58.143 55.803 -0.554 0.000 0.843 177 Q CB 1.315 29.623 28.738 -0.717 0.000 0.927 177 Q HN -0.426 7.313 8.270 -0.542 0.206 0.487 178 E N -2.273 117.793 120.200 -0.222 0.000 2.268 178 E HA -0.304 3.993 4.350 -0.088 0.000 0.195 178 E C 1.296 177.837 176.600 -0.098 0.000 0.995 178 E CA 2.375 58.708 56.400 -0.112 0.000 0.836 178 E CB -0.428 29.237 29.700 -0.059 0.000 0.763 178 E HN -0.488 7.718 8.360 -0.257 0.000 0.491 179 R N -1.795 118.631 120.500 -0.124 0.000 2.236 179 R HA -0.128 4.171 4.340 -0.068 0.000 0.208 179 R C 0.251 176.492 176.300 -0.098 0.000 1.036 179 R CA 1.661 57.704 56.100 -0.095 0.000 1.001 179 R CB 0.124 30.368 30.300 -0.092 0.000 0.896 179 R HN -0.011 8.121 8.270 -0.165 0.039 0.464 180 L N -4.442 116.702 121.223 -0.132 0.000 2.920 180 L HA 0.334 4.616 4.340 -0.098 0.000 0.257 180 L C 0.439 177.252 176.870 -0.095 0.000 1.150 180 L CA -0.077 54.686 54.840 -0.129 0.000 0.959 180 L CB 1.857 43.792 42.059 -0.207 0.000 1.321 180 L HN -0.414 7.528 8.230 -0.160 0.192 0.555 181 G N -0.555 108.191 108.800 -0.089 0.000 2.175 181 G HA2 -0.422 3.513 3.960 -0.042 0.000 0.244 181 G HA3 -0.422 3.519 3.960 -0.031 0.000 0.244 181 G C -0.048 174.831 174.900 -0.035 0.000 0.982 181 G CA 0.359 45.429 45.100 -0.049 0.000 0.641 181 G HN -0.093 8.130 8.290 -0.110 0.000 0.527 182 I N 2.561 123.081 120.570 -0.083 0.000 2.668 182 I HA -0.115 4.083 4.170 0.046 0.000 0.285 182 I C -1.963 174.161 176.117 0.011 0.000 1.168 182 I CA -1.482 59.792 61.300 -0.044 0.000 1.424 182 I CB -0.063 37.828 38.000 -0.182 0.000 1.377 182 I HN -0.572 7.485 8.210 -0.141 0.069 0.560 183 P HA 0.118 4.620 4.420 0.136 0.000 0.271 183 P C -0.728 176.745 177.300 0.288 0.000 1.216 183 P CA -0.842 62.386 63.100 0.213 0.000 0.776 183 P CB 0.944 32.794 31.700 0.249 0.000 0.881 184 Y N 0.530 120.898 120.300 0.114 0.000 2.220 184 Y HA -0.329 4.299 4.550 0.130 0.000 0.291 184 Y C -0.236 175.686 175.900 0.038 0.000 1.129 184 Y CA 3.354 61.514 58.100 0.099 0.000 1.161 184 Y CB 0.867 39.352 38.460 0.043 0.000 0.997 184 Y HN 0.214 8.681 8.280 0.311 0.000 0.522 185 D N -1.963 118.516 120.400 0.132 0.000 2.264 185 D HA 0.219 4.767 4.640 -0.152 0.000 0.250 185 D C -0.524 175.374 176.300 -0.669 0.000 1.113 185 D CA -3.051 50.860 54.000 -0.148 0.000 0.871 185 D CB 1.660 42.441 40.800 -0.031 0.000 1.167 185 D HN -0.620 7.871 8.370 0.201 0.000 0.447 186 P HA -0.128 1.280 4.420 -5.020 0.000 0.218 186 P C 1.246 177.674 177.300 -1.454 0.000 1.148 186 P CA 2.037 63.712 63.100 -2.376 0.000 0.822 186 P CB 0.440 31.164 31.700 -1.626 0.000 0.784 187 I N -2.358 117.715 120.570 -0.829 0.000 2.493 187 I HA -0.386 3.637 4.170 -0.420 -0.105 0.254 187 I C -0.494 175.346 176.117 -0.461 0.000 1.160 187 I CA 1.332 62.293 61.300 -0.565 0.000 1.445 187 I CB 0.249 37.931 38.000 -0.531 0.000 1.086 187 I HN -0.696 7.270 8.210 -0.743 -0.202 0.433 188 H N -3.516 115.391 119.070 -0.272 0.000 2.539 188 H HA -0.028 4.499 4.556 -0.048 0.000 0.269 188 H C 0.161 175.523 175.328 0.057 0.000 0.980 188 H CA 0.134 56.132 56.048 -0.084 0.000 1.152 188 H CB -0.392 29.339 29.762 -0.052 0.000 1.407 188 H HN -0.799 7.145 8.280 -0.515 0.027 0.564 189 W N -0.716 120.623 121.300 0.065 0.000 2.158 189 W HA 0.005 4.859 4.660 0.075 -0.149 0.339 189 W C 0.528 177.086 176.519 0.064 0.000 1.294 189 W CA -1.132 56.247 57.345 0.057 0.000 1.231 189 W CB 0.022 29.494 29.460 0.020 0.000 1.143 189 W HN -0.720 7.188 8.180 -0.158 0.177 0.571 190 S N 0.473 116.358 115.700 0.309 0.000 2.687 190 S HA 0.381 4.959 4.470 0.180 0.000 0.283 190 S C 1.195 175.896 174.600 0.169 0.000 1.170 190 S CA -0.852 57.466 58.200 0.197 0.000 1.008 190 S CB 1.907 65.195 63.200 0.146 0.000 1.026 190 S HN 0.373 9.193 8.310 0.309 -0.324 0.541 191 T N 4.579 119.205 114.554 0.120 0.000 2.721 191 T HA -0.300 4.401 4.350 0.118 -0.281 0.268 191 T C 1.434 176.149 174.700 0.025 0.000 1.038 191 T CA 5.075 67.227 62.100 0.087 0.000 1.145 191 T CB -0.353 68.553 68.868 0.064 0.000 0.858 191 T HN 0.797 9.102 8.240 0.110 0.000 0.459 192 D N -0.544 119.854 120.400 -0.003 0.000 2.084 192 D HA -0.192 4.319 4.640 -0.215 0.000 0.196 192 D C 2.142 178.307 176.300 -0.226 0.000 0.985 192 D CA 3.853 57.761 54.000 -0.154 0.000 0.826 192 D CB -0.415 40.340 40.800 -0.074 0.000 0.978 192 D HN 0.357 8.741 8.370 0.039 0.010 0.456 193 Q N -0.142 119.706 119.800 0.081 0.000 2.170 193 Q HA -0.355 4.265 4.340 0.466 0.000 0.203 193 Q C 2.469 178.356 176.000 -0.188 0.000 0.976 193 Q CA 2.841 58.734 55.803 0.150 0.000 0.858 193 Q CB 0.081 28.900 28.738 0.135 0.000 0.907 193 Q HN -0.442 7.902 8.270 0.124 0.000 0.433 194 V N -0.415 119.434 119.914 -0.110 0.000 2.324 194 V HA -0.427 3.390 4.120 -0.505 0.000 0.250 194 V C 1.619 177.655 176.094 -0.097 0.000 1.060 194 V CA 4.696 66.920 62.300 -0.126 0.000 1.042 194 V CB -0.621 31.319 31.823 0.195 0.000 0.650 194 V HN 0.663 8.775 8.190 0.053 0.109 0.450 195 L N -4.105 117.073 121.223 -0.075 0.000 2.585 195 L HA -0.047 4.324 4.340 -0.044 -0.057 0.226 195 L C 2.206 179.017 176.870 -0.097 0.000 1.113 195 L CA 0.805 55.599 54.840 -0.078 0.000 0.876 195 L CB -0.689 41.325 42.059 -0.075 0.000 1.072 195 L HN -0.846 7.237 8.230 -0.090 0.094 0.468 196 H N 1.368 120.428 119.070 -0.016 0.000 2.353 196 H HA -0.270 4.327 4.556 0.069 0.000 0.300 196 H C 1.819 177.173 175.328 0.043 0.000 1.090 196 H CA 4.427 60.508 56.048 0.056 0.000 1.327 196 H CB -0.178 29.642 29.762 0.095 0.000 1.383 196 H HN 0.567 8.551 8.280 -0.146 0.209 0.508 197 W N 0.481 121.629 121.300 -0.253 0.000 2.332 197 W HA -0.363 3.490 4.660 -1.345 0.000 0.321 197 W C 1.721 177.991 176.519 -0.416 0.000 1.219 197 W CA 4.458 61.347 57.345 -0.760 0.000 1.277 197 W CB -0.054 28.737 29.460 -1.114 0.000 1.161 197 W HN 0.171 8.378 8.180 0.044 0.000 0.476 198 V N -2.664 117.018 119.914 -0.386 0.000 2.392 198 V HA -0.512 3.086 4.120 -0.870 0.000 0.249 198 V C 2.341 178.261 176.094 -0.290 0.000 1.059 198 V CA 3.714 65.732 62.300 -0.469 0.000 1.051 198 V CB -0.877 30.836 31.823 -0.183 0.000 0.658 198 V HN -0.500 7.617 8.190 -0.121 0.000 0.455 199 V N 0.600 120.427 119.914 -0.145 0.000 2.283 199 V HA -0.381 3.674 4.120 -0.110 0.000 0.243 199 V C 1.685 177.731 176.094 -0.080 0.000 1.039 199 V CA 5.164 67.413 62.300 -0.085 0.000 1.016 199 V CB -0.150 31.663 31.823 -0.017 0.000 0.650 199 V HN -0.050 7.962 8.190 -0.104 0.115 0.449 200 W N 0.500 121.687 121.300 -0.190 0.000 2.355 200 W HA -0.428 4.156 4.660 -0.127 0.000 0.309 200 W C 1.742 178.072 176.519 -0.316 0.000 1.206 200 W CA 4.269 61.510 57.345 -0.174 0.000 1.284 200 W CB 0.429 29.870 29.460 -0.031 0.000 1.145 200 W HN 0.053 8.222 8.180 0.157 0.105 0.502 201 V N -1.822 118.096 119.914 0.006 0.000 2.871 201 V HA -0.527 3.617 4.120 0.041 0.000 0.256 201 V C 1.666 177.597 176.094 -0.271 0.000 1.082 201 V CA 3.580 65.799 62.300 -0.136 0.000 1.105 201 V CB -0.185 31.404 31.823 -0.390 0.000 0.713 201 V HN 0.395 8.363 8.190 -0.186 0.110 0.473 202 M N -1.552 117.896 119.600 -0.253 0.000 2.296 202 M HA -0.409 4.058 4.480 -0.021 0.000 0.265 202 M C 1.024 177.185 176.300 -0.232 0.000 1.064 202 M CA 3.736 58.943 55.300 -0.155 0.000 1.109 202 M CB -0.592 31.929 32.600 -0.133 0.000 1.396 202 M HN -0.236 7.777 8.290 -0.287 0.104 0.430 203 K N 1.465 121.646 120.400 -0.364 0.000 2.002 203 K HA -0.320 3.805 4.320 -0.325 0.000 0.209 203 K C 2.792 179.058 176.600 -0.557 0.000 1.048 203 K CA 3.616 59.633 56.287 -0.450 0.000 0.930 203 K CB -0.406 31.729 32.500 -0.607 0.000 0.714 203 K HN -0.337 7.557 8.250 -0.357 0.142 0.438 204 E N -0.698 118.996 120.200 -0.845 0.000 2.265 204 E HA -0.220 3.721 4.350 -0.681 0.000 0.196 204 E C 0.823 176.949 176.600 -0.791 0.000 0.996 204 E CA 2.490 58.337 56.400 -0.921 0.000 0.832 204 E CB -0.053 29.013 29.700 -1.055 0.000 0.756 204 E HN -0.399 7.434 8.360 -0.879 0.000 0.491 205 F N -5.356 114.511 119.950 -0.137 0.000 2.698 205 F HA 0.316 4.790 4.527 -0.089 0.000 0.304 205 F C -1.018 174.724 175.800 -0.097 0.000 1.108 205 F CA -1.926 56.014 58.000 -0.099 0.000 1.263 205 F CB -0.498 38.456 39.000 -0.078 0.000 1.013 205 F HN -0.965 6.820 8.300 -0.797 0.037 0.532 206 S N 0.289 115.951 115.700 -0.062 0.000 3.631 206 S HA -0.451 3.951 4.470 -0.113 0.000 0.366 206 S C -0.330 174.258 174.600 -0.019 0.000 0.993 206 S CA 1.126 59.288 58.200 -0.063 0.000 1.167 206 S CB -0.821 62.349 63.200 -0.050 0.000 0.909 206 S HN 0.075 8.063 8.310 -0.197 0.203 0.478 207 M N -0.963 118.634 119.600 -0.005 0.000 2.102 207 M HA -0.122 4.365 4.480 0.011 0.000 0.259 207 M C 1.783 178.063 176.300 -0.034 0.000 1.083 207 M CA 3.841 59.142 55.300 0.002 0.000 1.141 207 M CB 0.827 33.447 32.600 0.033 0.000 1.318 207 M HN 0.520 8.692 8.290 -0.013 0.110 0.421 208 T N -4.523 109.996 114.554 -0.058 0.000 12.380 208 T HA -0.380 3.920 4.350 -0.083 0.000 0.415 208 T C -0.153 174.515 174.700 -0.054 0.000 1.471 208 T CA 2.749 64.808 62.100 -0.067 0.000 2.420 208 T CB -1.059 67.770 68.868 -0.065 0.000 2.818 208 T HN -0.125 8.074 8.240 -0.069 0.000 0.798 209 D N 2.735 123.108 120.400 -0.044 0.000 3.179 209 D HA 0.248 4.862 4.640 -0.043 0.000 0.267 209 D C -1.622 174.652 176.300 -0.043 0.000 1.348 209 D CA 0.003 53.978 54.000 -0.042 0.000 0.897 209 D CB -0.262 40.513 40.800 -0.040 0.000 1.062 209 D HN 0.175 8.408 8.370 -0.040 0.113 0.494 210 I N -2.439 118.108 120.570 -0.039 0.000 2.412 210 I HA 0.251 4.390 4.170 -0.051 0.000 0.296 210 I C -1.963 174.134 176.117 -0.034 0.000 0.987 210 I CA -1.581 59.700 61.300 -0.032 0.000 1.180 210 I CB 2.652 40.659 38.000 0.012 0.000 1.340 210 I HN -0.990 7.125 8.210 -0.041 0.071 0.455 211 D N 7.271 127.638 120.400 -0.056 0.000 2.402 211 D HA -0.121 4.495 4.640 -0.040 0.000 0.268 211 D C -0.303 175.995 176.300 -0.003 0.000 1.294 211 D CA 1.817 55.789 54.000 -0.045 0.000 0.945 211 D CB -0.581 40.171 40.800 -0.081 0.000 1.112 211 D HN 0.218 8.533 8.370 -0.092 0.000 0.517 212 L N 3.852 125.073 121.223 -0.003 0.000 2.102 212 L HA -0.102 4.255 4.340 0.029 0.000 0.202 212 L C 1.991 178.874 176.870 0.022 0.000 1.076 212 L CA 2.622 57.468 54.840 0.010 0.000 0.761 212 L CB 0.173 42.224 42.059 -0.012 0.000 0.921 212 L HN 0.043 8.264 8.230 -0.016 0.000 0.444 213 T N -1.320 113.239 114.554 0.009 0.000 3.007 213 T HA -0.168 4.192 4.350 0.016 0.000 0.270 213 T C 1.550 176.266 174.700 0.026 0.000 1.107 213 T CA 3.262 65.371 62.100 0.014 0.000 1.118 213 T CB -0.399 68.471 68.868 0.003 0.000 0.889 213 T HN 0.098 8.337 8.240 -0.002 0.000 0.506 214 T N 2.158 116.727 114.554 0.026 0.000 3.081 214 T HA -0.052 4.318 4.350 0.034 0.000 0.255 214 T C -0.438 174.312 174.700 0.084 0.000 1.113 214 T CA 1.923 64.044 62.100 0.035 0.000 1.082 214 T CB 0.099 68.966 68.868 -0.002 0.000 0.939 214 T HN -0.164 8.042 8.240 0.015 0.043 0.506 215 L N -2.034 119.255 121.223 0.109 0.000 2.965 215 L HA 0.268 4.737 4.340 0.214 0.000 0.254 215 L C -1.254 175.703 176.870 0.145 0.000 1.220 215 L CA -1.357 53.592 54.840 0.182 0.000 1.023 215 L CB -0.197 42.019 42.059 0.261 0.000 1.355 215 L HN -0.339 7.765 8.230 0.081 0.175 0.545 216 N N 1.757 120.515 118.700 0.097 0.000 2.971 216 N HA -0.119 4.663 4.740 0.070 0.000 0.294 216 N C -0.795 174.768 175.510 0.087 0.000 1.210 216 N CA 0.454 53.548 53.050 0.075 0.000 1.157 216 N CB -1.069 37.446 38.487 0.046 0.000 1.450 216 N HN -0.512 7.836 8.380 0.083 0.082 0.527 217 I N -3.379 117.261 120.570 0.117 0.000 3.354 217 I HA 0.355 4.582 4.170 0.096 0.000 0.316 217 I C -1.513 174.688 176.117 0.141 0.000 1.182 217 I CA -2.655 58.718 61.300 0.121 0.000 0.942 217 I CB 2.334 40.415 38.000 0.135 0.000 1.299 217 I HN -0.042 8.196 8.210 0.137 0.054 0.473 218 S N 0.474 116.253 115.700 0.131 0.000 2.707 218 S HA 0.375 4.947 4.470 0.170 0.000 0.276 218 S C 1.596 176.300 174.600 0.173 0.000 1.179 218 S CA -1.336 56.953 58.200 0.149 0.000 0.992 218 S CB 0.886 64.152 63.200 0.110 0.000 1.030 218 S HN 0.151 8.528 8.310 0.111 0.000 0.554 219 G N 1.545 110.457 108.800 0.187 0.000 2.440 219 G HA2 -0.365 3.732 3.960 0.224 0.000 0.218 219 G HA3 -0.365 3.933 3.960 0.041 -0.313 0.218 219 G C 0.833 175.719 174.900 -0.023 0.000 1.154 219 G CA 2.310 47.474 45.100 0.107 0.000 0.767 219 G HN 0.857 9.183 8.290 0.198 0.084 0.552 220 R N 0.050 120.540 120.500 -0.017 0.000 2.127 220 R HA -0.340 3.941 4.340 -0.099 0.000 0.238 220 R C 1.976 178.281 176.300 0.009 0.000 1.134 220 R CA 2.924 59.000 56.100 -0.039 0.000 0.975 220 R CB -0.630 29.657 30.300 -0.022 0.000 0.865 220 R HN 0.404 8.684 8.270 0.016 0.000 0.447 221 E N -0.515 119.719 120.200 0.057 0.000 2.028 221 E HA -0.247 4.145 4.350 0.070 0.000 0.191 221 E C 2.397 179.076 176.600 0.132 0.000 0.988 221 E CA 2.753 59.207 56.400 0.090 0.000 0.799 221 E CB -0.594 29.171 29.700 0.109 0.000 0.755 221 E HN -0.690 7.609 8.360 0.068 0.102 0.447 222 L N -0.200 121.126 121.223 0.172 0.000 1.989 222 L HA -0.335 4.218 4.340 0.354 0.000 0.211 222 L C 2.125 179.135 176.870 0.233 0.000 1.071 222 L CA 3.394 58.395 54.840 0.267 0.000 0.749 222 L CB -0.473 41.770 42.059 0.307 0.000 0.890 222 L HN -0.036 8.291 8.230 0.161 0.000 0.431 223 C N -2.841 116.490 119.300 0.052 0.000 2.448 223 C HA -0.197 4.310 4.460 0.078 0.000 0.280 223 C C 1.020 176.019 174.990 0.015 0.000 1.398 223 C CA 1.516 60.529 59.018 -0.008 0.000 1.774 223 C CB -1.801 25.823 27.740 -0.194 0.000 1.888 223 C HN 0.519 8.630 8.230 -0.016 0.109 0.519 224 S N -1.626 114.089 115.700 0.026 0.000 2.558 224 S HA -0.006 4.456 4.470 -0.014 0.000 0.217 224 S C -0.514 174.102 174.600 0.027 0.000 0.975 224 S CA 0.394 58.600 58.200 0.011 0.000 0.912 224 S CB 0.103 63.307 63.200 0.007 0.000 0.776 224 S HN -0.611 7.580 8.310 0.041 0.144 0.526 225 L N -0.404 120.860 121.223 0.069 0.000 2.307 225 L HA 0.255 4.615 4.340 0.033 0.000 0.282 225 L C -0.659 176.193 176.870 -0.030 0.000 1.051 225 L CA -0.574 54.300 54.840 0.057 0.000 0.804 225 L CB 0.853 42.995 42.059 0.139 0.000 1.197 225 L HN -0.878 7.373 8.230 0.118 0.049 0.431 226 N N 1.657 120.315 118.700 -0.069 0.000 2.399 226 N HA -0.046 4.572 4.740 -0.203 0.000 0.250 226 N C 1.499 176.853 175.510 -0.260 0.000 1.272 226 N CA -0.639 52.312 53.050 -0.165 0.000 0.928 226 N CB 0.780 39.194 38.487 -0.122 0.000 1.158 226 N HN 0.143 8.503 8.380 -0.033 0.000 0.463 227 Q N 0.959 120.496 119.800 -0.439 0.000 2.217 227 Q HA -0.436 3.346 4.340 -0.929 0.000 0.209 227 Q C 1.553 177.368 176.000 -0.308 0.000 0.988 227 Q CA 3.676 59.108 55.803 -0.619 0.000 0.878 227 Q CB -0.310 27.980 28.738 -0.745 0.000 0.909 227 Q HN 0.673 8.688 8.270 -0.425 0.000 0.424 228 E N -2.146 117.941 120.200 -0.190 0.000 2.028 228 E HA -0.344 3.999 4.350 -0.012 0.000 0.191 228 E C 2.186 178.832 176.600 0.077 0.000 0.988 228 E CA 3.176 59.552 56.400 -0.039 0.000 0.799 228 E CB -0.741 28.930 29.700 -0.048 0.000 0.755 228 E HN 0.317 8.508 8.360 -0.205 0.046 0.447 229 D N -1.050 119.384 120.400 0.057 0.000 2.182 229 D HA -0.243 4.446 4.640 0.081 0.000 0.201 229 D C 1.879 178.297 176.300 0.196 0.000 0.986 229 D CA 2.995 57.057 54.000 0.103 0.000 0.847 229 D CB -0.127 40.726 40.800 0.087 0.000 0.942 229 D HN -0.588 7.783 8.370 0.002 0.000 0.467 230 F N 0.312 120.328 119.950 0.110 0.000 2.128 230 F HA -0.346 4.350 4.527 0.281 0.000 0.295 230 F C 0.362 176.358 175.800 0.328 0.000 1.100 230 F CA 3.273 61.434 58.000 0.268 0.000 1.260 230 F CB 0.602 39.821 39.000 0.365 0.000 1.009 230 F HN -0.589 7.748 8.300 0.256 0.117 0.476 231 F N -1.612 118.418 119.950 0.133 0.000 2.641 231 F HA -0.042 4.626 4.527 0.002 -0.140 0.298 231 F C 1.427 177.194 175.800 -0.054 0.000 1.146 231 F CA 0.947 58.969 58.000 0.037 0.000 1.464 231 F CB -0.477 38.575 39.000 0.086 0.000 1.101 231 F HN 0.316 8.740 8.300 0.542 0.201 0.585 232 Q N -1.950 117.912 119.800 0.103 0.000 2.200 232 Q HA -0.044 4.310 4.340 0.023 0.000 0.197 232 Q C 1.942 177.911 176.000 -0.050 0.000 0.953 232 Q CA 1.092 56.909 55.803 0.024 0.000 0.851 232 Q CB -0.036 28.727 28.738 0.041 0.000 0.938 232 Q HN -0.175 8.130 8.270 0.144 0.052 0.488 233 R N -1.636 118.820 120.500 -0.073 0.000 2.127 233 R HA -0.252 4.049 4.340 -0.066 0.000 0.238 233 R C 0.195 176.356 176.300 -0.232 0.000 1.134 233 R CA 2.513 58.541 56.100 -0.119 0.000 0.975 233 R CB 1.041 31.288 30.300 -0.088 0.000 0.865 233 R HN -0.583 7.670 8.270 -0.029 0.000 0.447 234 V N -5.412 114.260 119.914 -0.402 0.000 2.928 234 V HA 0.352 4.282 4.120 -0.317 0.000 0.257 234 V C -2.858 172.866 176.094 -0.616 0.000 1.105 234 V CA -2.087 59.907 62.300 -0.510 0.000 0.939 234 V CB 2.624 34.083 31.823 -0.606 0.000 1.058 234 V HN -0.152 7.770 8.190 -0.373 0.044 0.495 235 P HA 0.201 4.008 4.420 -1.083 -0.036 0.230 235 P C -0.417 176.335 177.300 -0.913 0.000 1.168 235 P CA 1.126 63.772 63.100 -0.757 0.000 0.793 235 P CB 0.479 31.943 31.700 -0.392 0.000 0.851 236 R N -3.848 116.408 120.500 -0.406 0.000 2.555 236 R HA 0.067 4.249 4.340 -0.265 0.000 0.272 236 R C 0.000 176.294 176.300 -0.011 0.000 1.089 236 R CA -0.636 55.336 56.100 -0.214 0.000 1.126 236 R CB -2.186 28.040 30.300 -0.123 0.000 1.250 236 R HN 0.003 8.043 8.270 -0.319 0.039 0.551 237 G N -1.068 107.860 108.800 0.213 0.000 3.805 237 G HA2 0.345 4.482 3.960 0.295 0.000 0.290 237 G HA3 0.345 4.925 3.960 1.034 0.000 0.290 237 G C -0.569 174.692 174.900 0.600 0.000 1.077 237 G CA -0.846 44.587 45.100 0.555 0.000 0.852 237 G HN -0.303 7.938 8.290 0.071 0.092 0.531 238 E N 1.163 121.667 120.200 0.506 0.000 2.130 238 E HA -0.383 4.418 4.350 0.753 0.000 0.196 238 E C 0.963 177.747 176.600 0.307 0.000 0.998 238 E CA 2.893 59.620 56.400 0.545 0.000 0.806 238 E CB -0.512 29.454 29.700 0.443 0.000 0.738 238 E HN -0.268 8.203 8.360 0.295 0.065 0.459 239 I N -1.370 119.264 120.570 0.105 0.000 2.493 239 I HA -0.316 3.787 4.170 -0.111 0.000 0.254 239 I C 1.057 177.140 176.117 -0.057 0.000 1.160 239 I CA 0.430 61.652 61.300 -0.129 0.000 1.445 239 I CB -0.857 36.870 38.000 -0.456 0.000 1.086 239 I HN -0.160 8.089 8.210 0.102 0.022 0.433 240 L N 0.720 121.948 121.223 0.008 0.000 1.970 240 L HA -0.440 3.832 4.340 -0.114 0.000 0.212 240 L C 2.420 179.389 176.870 0.164 0.000 1.071 240 L CA 3.561 58.327 54.840 -0.123 0.000 0.751 240 L CB -0.354 41.384 42.059 -0.535 0.000 0.889 240 L HN -0.641 7.499 8.230 0.063 0.128 0.432 241 W N -3.538 117.902 121.300 0.234 0.000 2.350 241 W HA -0.432 4.399 4.660 0.285 0.000 0.289 241 W C 2.316 178.940 176.519 0.175 0.000 1.215 241 W CA 3.773 61.240 57.345 0.204 0.000 1.236 241 W CB -0.715 28.767 29.460 0.037 0.000 1.130 241 W HN -0.599 7.714 8.180 0.222 0.000 0.541 242 S N 0.242 116.143 115.700 0.334 0.000 2.356 242 S HA -0.355 4.466 4.470 0.204 -0.229 0.223 242 S C 2.001 176.758 174.600 0.262 0.000 1.032 242 S CA 3.212 61.547 58.200 0.226 0.000 1.005 242 S CB -0.244 63.030 63.200 0.124 0.000 0.867 242 S HN -0.503 7.874 8.310 0.315 0.122 0.449 243 H N 1.845 121.040 119.070 0.208 0.000 2.457 243 H HA -0.241 4.434 4.556 0.200 0.000 0.294 243 H C 1.773 177.282 175.328 0.301 0.000 1.064 243 H CA 2.425 58.633 56.048 0.267 0.000 1.330 243 H CB 0.414 30.397 29.762 0.368 0.000 1.395 243 H HN -0.625 7.877 8.280 0.370 0.000 0.541 244 L N 0.752 122.116 121.223 0.235 0.000 2.072 244 L HA -0.250 3.997 4.340 -0.155 0.000 0.205 244 L C 1.288 178.170 176.870 0.021 0.000 1.079 244 L CA 2.681 57.526 54.840 0.008 0.000 0.752 244 L CB -0.485 41.508 42.059 -0.109 0.000 0.906 244 L HN -0.117 8.189 8.230 0.375 0.149 0.436 245 E N -0.835 119.432 120.200 0.112 0.000 2.070 245 E HA -0.480 3.910 4.350 0.066 0.000 0.197 245 E C 2.579 179.223 176.600 0.074 0.000 1.004 245 E CA 3.315 59.769 56.400 0.089 0.000 0.805 245 E CB -0.334 29.430 29.700 0.107 0.000 0.744 245 E HN 0.315 8.676 8.360 0.182 0.108 0.451 246 L N -0.338 120.931 121.223 0.077 0.000 2.093 246 L HA -0.279 4.004 4.340 -0.095 0.000 0.208 246 L C 1.579 178.516 176.870 0.112 0.000 1.085 246 L CA 2.747 57.588 54.840 0.003 0.000 0.755 246 L CB -0.268 41.803 42.059 0.021 0.000 0.904 246 L HN -0.756 7.467 8.230 0.119 0.078 0.435 247 L N -2.176 119.134 121.223 0.146 0.000 1.955 247 L HA -0.501 4.238 4.340 0.664 0.000 0.213 247 L C 2.607 179.660 176.870 0.306 0.000 1.072 247 L CA 3.485 58.526 54.840 0.335 0.000 0.755 247 L CB -0.613 41.517 42.059 0.118 0.000 0.888 247 L HN 0.328 8.401 8.230 0.052 0.188 0.432 248 R N -2.915 117.657 120.500 0.121 0.000 2.235 248 R HA -0.245 4.137 4.340 0.071 0.000 0.213 248 R C 2.085 178.412 176.300 0.045 0.000 1.059 248 R CA 2.612 58.741 56.100 0.048 0.000 0.997 248 R CB -0.487 29.787 30.300 -0.043 0.000 0.884 248 R HN -0.187 8.117 8.270 0.057 0.000 0.462 249 K N -0.487 119.979 120.400 0.110 0.000 2.137 249 K HA -0.180 4.200 4.320 0.100 0.000 0.202 249 K C 1.989 178.729 176.600 0.233 0.000 1.052 249 K CA 2.753 59.148 56.287 0.180 0.000 0.961 249 K CB 0.424 33.089 32.500 0.275 0.000 0.741 249 K HN -0.191 8.096 8.250 0.122 0.036 0.452 250 Y N -1.835 118.411 120.300 -0.089 0.000 2.867 250 Y HA 0.015 4.499 4.550 -0.109 0.000 0.351 250 Y C -1.209 174.431 175.900 -0.433 0.000 1.046 250 Y CA -0.669 57.343 58.100 -0.147 0.000 1.520 250 Y CB -0.805 37.649 38.460 -0.011 0.000 1.337 250 Y HN -0.428 7.908 8.280 0.264 0.102 0.525 251 V N -1.912 117.792 119.914 -0.351 0.000 3.509 251 V HA 0.066 3.911 4.120 -0.458 0.000 0.286 251 V C -1.000 174.956 176.094 -0.229 0.000 1.618 251 V CA -0.816 61.195 62.300 -0.482 0.000 1.088 251 V CB 1.737 33.045 31.823 -0.858 0.000 0.909 251 V HN -0.454 7.525 8.190 -0.189 0.098 0.429 252 L N -0.629 120.500 121.223 -0.156 0.000 4.040 252 L HA -0.314 3.980 4.340 -0.078 0.000 0.410 252 L C -0.674 176.156 176.870 -0.067 0.000 1.187 252 L CA 0.740 55.523 54.840 -0.096 0.000 0.956 252 L CB -2.602 39.402 42.059 -0.092 0.000 2.022 252 L HN -0.715 7.425 8.230 -0.151 0.000 0.897 253 A N -3.836 118.944 122.820 -0.065 0.000 2.379 253 A HA -0.316 4.050 4.320 -0.012 -0.053 0.665 253 A C -0.290 177.291 177.584 -0.004 0.000 0.178 253 A CA 0.327 52.350 52.037 -0.022 0.000 0.125 253 A CB -0.026 18.969 19.000 -0.009 0.000 3.856 253 A HN -0.491 7.584 8.150 -0.088 0.022 0.531 254 S N 0.000 115.723 115.700 0.038 0.000 2.498 254 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 254 S CA 0.000 58.214 58.200 0.024 0.000 1.107 254 S CB 0.000 63.253 63.200 0.089 0.000 0.593 254 S HN 0.000 8.354 8.310 0.073 0.000 0.517