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 2e6w_1_A DATA FIRST_RESID 161 DATA SEQUENCE GTVHEKLKWA FNLYDINKDG YITKEEMLAI MKSIYDMMGR HTYPILREDA DATA SEQUENCE PAEHVERFFE KMDRNQDGVV TIEEFLEACQ KDENIMSSMQ LFENVI 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 161 G HA2 0.000 nan 3.960 nan 0.000 0.244 161 G HA3 0.000 3.931 3.960 -0.048 0.000 0.244 161 G C 0.000 174.894 174.900 -0.010 0.000 0.946 161 G CA 0.000 45.084 45.100 -0.026 0.000 0.502 162 T N -0.658 113.891 114.554 -0.009 0.000 0.541 162 T HA -0.321 4.023 4.350 -0.011 0.000 0.774 162 T C 0.089 174.771 174.700 -0.029 0.000 0.992 162 T CA 0.087 62.186 62.100 -0.002 0.000 4.077 162 T CB 0.465 69.362 68.868 0.049 0.000 2.303 162 T HN -0.743 7.489 8.240 -0.015 0.000 0.398 163 V N 1.186 121.048 119.914 -0.086 0.000 2.599 163 V HA -0.193 3.875 4.120 -0.086 0.000 0.245 163 V C 1.201 177.223 176.094 -0.121 0.000 1.046 163 V CA 2.695 64.909 62.300 -0.143 0.000 1.065 163 V CB 0.017 31.693 31.823 -0.245 0.000 0.703 163 V HN 0.102 8.231 8.190 -0.101 0.000 0.464 164 H N 0.035 119.114 119.070 0.015 0.000 2.353 164 H HA -0.363 4.207 4.556 0.022 0.000 0.300 164 H C 2.281 177.637 175.328 0.047 0.000 1.090 164 H CA 4.681 60.743 56.048 0.023 0.000 1.327 164 H CB -0.217 29.552 29.762 0.011 0.000 1.383 164 H HN -0.031 8.139 8.280 -0.183 0.000 0.508 165 E N -1.565 118.732 120.200 0.161 0.000 2.204 165 E HA -0.273 4.164 4.350 0.145 0.000 0.194 165 E C 2.092 178.782 176.600 0.151 0.000 0.989 165 E CA 2.903 59.383 56.400 0.134 0.000 0.824 165 E CB -0.517 29.237 29.700 0.091 0.000 0.756 165 E HN 0.434 8.881 8.360 0.146 0.000 0.477 166 K N -0.816 119.645 120.400 0.102 0.000 2.167 166 K HA -0.170 4.217 4.320 0.111 0.000 0.203 166 K C 2.346 179.067 176.600 0.201 0.000 1.052 166 K CA 2.708 59.060 56.287 0.108 0.000 0.956 166 K CB -0.072 32.434 32.500 0.011 0.000 0.735 166 K HN -0.514 7.647 8.250 0.065 0.128 0.451 167 L N -0.336 120.986 121.223 0.165 0.000 2.017 167 L HA -0.396 4.075 4.340 0.218 0.000 0.208 167 L C 1.735 178.768 176.870 0.272 0.000 1.073 167 L CA 3.516 58.481 54.840 0.208 0.000 0.745 167 L CB -0.337 41.811 42.059 0.149 0.000 0.894 167 L HN -0.146 8.058 8.230 0.122 0.099 0.432 168 K N -1.577 118.956 120.400 0.221 0.000 2.211 168 K HA -0.337 4.076 4.320 0.155 0.000 0.203 168 K C 2.178 178.907 176.600 0.216 0.000 1.050 168 K CA 3.100 59.495 56.287 0.181 0.000 0.945 168 K CB -0.236 32.334 32.500 0.116 0.000 0.732 168 K HN -0.595 7.774 8.250 0.197 0.000 0.451 169 W N -0.076 121.269 121.300 0.076 0.000 2.358 169 W HA -0.389 4.307 4.660 0.060 0.000 0.303 169 W C 1.229 177.772 176.519 0.041 0.000 1.208 169 W CA 4.088 61.468 57.345 0.059 0.000 1.274 169 W CB 0.068 29.557 29.460 0.048 0.000 1.138 169 W HN -0.665 7.628 8.180 0.394 0.124 0.515 170 A N -1.616 121.386 122.820 0.303 0.000 1.933 170 A HA -0.369 4.011 4.320 0.099 0.000 0.218 170 A C 1.614 179.024 177.584 -0.290 0.000 1.175 170 A CA 2.960 55.009 52.037 0.020 0.000 0.628 170 A CB -0.806 18.194 19.000 0.000 0.000 0.814 170 A HN -0.370 8.007 8.150 0.379 0.000 0.444 171 F N -1.165 118.613 119.950 -0.288 0.000 2.186 171 F HA -0.419 3.774 4.527 -0.556 0.000 0.299 171 F C 1.431 177.105 175.800 -0.210 0.000 1.090 171 F CA 4.001 61.793 58.000 -0.347 0.000 1.307 171 F CB 0.330 39.189 39.000 -0.235 0.000 1.019 171 F HN -0.519 7.876 8.300 0.159 0.000 0.489 172 N N -1.735 116.974 118.700 0.015 0.000 2.244 172 N HA -0.298 4.460 4.740 0.029 0.000 0.183 172 N C 1.364 176.762 175.510 -0.186 0.000 1.016 172 N CA 2.811 55.811 53.050 -0.084 0.000 0.866 172 N CB -0.043 38.327 38.487 -0.194 0.000 0.980 172 N HN -0.374 7.917 8.380 0.018 0.100 0.430 173 L N -1.902 119.165 121.223 -0.260 0.000 2.270 173 L HA -0.171 4.033 4.340 -0.226 0.000 0.210 173 L C 0.496 177.374 176.870 0.014 0.000 1.104 173 L CA 1.441 56.171 54.840 -0.184 0.000 0.804 173 L CB -0.095 41.830 42.059 -0.223 0.000 0.937 173 L HN -0.797 7.133 8.230 -0.296 0.122 0.450 174 Y N -4.115 115.989 120.300 -0.326 0.000 2.163 174 Y HA -0.189 4.177 4.550 -0.307 0.000 0.288 174 Y C 0.772 176.465 175.900 -0.345 0.000 1.112 174 Y CA 0.516 58.383 58.100 -0.388 0.000 1.104 174 Y CB 0.423 38.518 38.460 -0.608 0.000 1.016 174 Y HN -0.752 7.368 8.280 -0.039 0.137 0.497 175 D N -1.165 119.089 120.400 -0.243 0.000 2.359 175 D HA -0.090 4.567 4.640 -0.155 -0.110 0.273 175 D C 0.718 176.984 176.300 -0.057 0.000 1.362 175 D CA 0.808 54.714 54.000 -0.156 0.000 1.010 175 D CB -0.771 39.987 40.800 -0.070 0.000 1.090 175 D HN -0.284 7.855 8.370 -0.386 0.000 0.521 176 I N 3.151 123.687 120.570 -0.056 0.000 2.179 176 I HA -0.401 3.741 4.170 -0.048 0.000 0.242 176 I C 0.792 176.902 176.117 -0.011 0.000 1.088 176 I CA 2.580 63.857 61.300 -0.039 0.000 1.357 176 I CB 0.373 38.348 38.000 -0.041 0.000 1.051 176 I HN -0.636 7.630 8.210 -0.071 -0.099 0.409 177 N N -2.451 116.254 118.700 0.008 0.000 2.459 177 N HA -0.187 4.561 4.740 0.013 0.000 0.181 177 N C 0.248 175.785 175.510 0.044 0.000 1.046 177 N CA 0.296 53.361 53.050 0.024 0.000 0.904 177 N CB 0.069 38.575 38.487 0.033 0.000 0.964 177 N HN -0.589 8.066 8.380 0.006 -0.271 0.444 178 K N -3.709 116.728 120.400 0.062 0.000 3.096 178 K HA -0.268 4.129 4.320 0.128 0.000 0.266 178 K C -0.970 175.701 176.600 0.117 0.000 1.043 178 K CA 1.213 57.554 56.287 0.091 0.000 0.758 178 K CB -2.607 29.923 32.500 0.051 0.000 1.260 178 K HN -0.033 8.083 8.250 0.050 0.164 0.481 179 D N -2.824 117.674 120.400 0.163 0.000 2.369 179 D HA 0.006 4.735 4.640 0.148 0.000 0.211 179 D C 0.311 176.803 176.300 0.321 0.000 1.077 179 D CA -0.664 53.458 54.000 0.203 0.000 0.842 179 D CB 0.435 41.342 40.800 0.179 0.000 0.947 179 D HN -0.440 8.317 8.370 0.169 -0.286 0.509 180 G N -1.325 107.645 108.800 0.284 0.000 2.179 180 G HA2 -0.382 3.635 3.960 0.094 0.000 0.260 180 G HA3 -0.382 3.570 3.960 -0.014 0.000 0.260 180 G C -1.829 173.131 174.900 0.101 0.000 0.977 180 G CA 0.316 45.500 45.100 0.139 0.000 0.641 180 G HN -0.036 8.494 8.290 0.297 -0.062 0.533 181 Y N -0.874 119.570 120.300 0.241 0.000 2.326 181 Y HA 0.613 5.539 4.550 0.236 -0.235 0.329 181 Y C -0.515 175.452 175.900 0.111 0.000 0.973 181 Y CA -1.422 56.790 58.100 0.188 0.000 1.162 181 Y CB 1.746 40.276 38.460 0.116 0.000 1.147 181 Y HN -0.861 7.955 8.280 0.484 -0.245 0.456 182 I N 5.330 125.986 120.570 0.143 0.000 2.312 182 I HA 0.502 5.096 4.170 -0.011 -0.431 0.291 182 I C 0.032 176.252 176.117 0.171 0.000 1.031 182 I CA -0.856 60.444 61.300 0.000 0.000 1.293 182 I CB 1.082 38.928 38.000 -0.256 0.000 1.403 182 I HN 0.820 9.020 8.210 0.145 0.098 0.484 183 T N 4.320 118.991 114.554 0.195 0.000 2.897 183 T HA 0.428 5.055 4.350 0.462 0.000 0.278 183 T C 0.773 175.651 174.700 0.298 0.000 0.981 183 T CA -2.449 59.822 62.100 0.285 0.000 0.973 183 T CB 2.799 71.750 68.868 0.139 0.000 1.092 183 T HN 0.287 8.897 8.240 0.113 -0.302 0.543 184 K N 0.104 120.603 120.400 0.164 0.000 2.097 184 K HA -0.374 4.097 4.320 0.251 0.000 0.206 184 K C 1.988 178.617 176.600 0.048 0.000 1.049 184 K CA 3.973 60.302 56.287 0.071 0.000 0.933 184 K CB -0.098 32.302 32.500 -0.167 0.000 0.717 184 K HN 0.652 8.933 8.250 0.052 0.000 0.442 185 E N -0.699 119.512 120.200 0.018 0.000 2.106 185 E HA -0.299 4.042 4.350 -0.016 0.000 0.192 185 E C 2.292 178.885 176.600 -0.013 0.000 0.984 185 E CA 2.985 59.382 56.400 -0.005 0.000 0.806 185 E CB -0.138 29.557 29.700 -0.010 0.000 0.750 185 E HN -0.392 7.967 8.360 0.018 0.012 0.458 186 E N -1.131 119.069 120.200 0.000 0.000 2.150 186 E HA -0.303 4.012 4.350 -0.058 0.000 0.193 186 E C 2.146 178.685 176.600 -0.102 0.000 0.985 186 E CA 2.532 58.904 56.400 -0.047 0.000 0.814 186 E CB 0.014 29.690 29.700 -0.040 0.000 0.752 186 E HN -0.733 7.544 8.360 0.034 0.103 0.466 187 M N 0.107 119.681 119.600 -0.042 0.000 2.200 187 M HA -0.266 4.057 4.480 -0.261 0.000 0.265 187 M C 1.320 177.553 176.300 -0.112 0.000 1.066 187 M CA 1.099 56.342 55.300 -0.095 0.000 1.127 187 M CB -0.715 31.949 32.600 0.108 0.000 1.379 187 M HN -0.404 7.794 8.290 0.045 0.119 0.420 188 L N -0.646 120.543 121.223 -0.058 0.000 2.083 188 L HA -0.414 3.886 4.340 -0.067 0.000 0.209 188 L C 1.611 178.429 176.870 -0.086 0.000 1.083 188 L CA 3.694 58.495 54.840 -0.065 0.000 0.752 188 L CB -0.580 41.452 42.059 -0.045 0.000 0.899 188 L HN -0.203 7.922 8.230 -0.027 0.089 0.433 189 A N -0.753 122.015 122.820 -0.088 0.000 1.930 189 A HA -0.292 3.989 4.320 -0.066 0.000 0.217 189 A C 2.206 179.731 177.584 -0.099 0.000 1.175 189 A CA 3.101 55.088 52.037 -0.083 0.000 0.627 189 A CB -0.901 18.053 19.000 -0.076 0.000 0.815 189 A HN -0.572 7.528 8.150 -0.083 0.000 0.443 190 I N -0.728 119.741 120.570 -0.168 0.000 2.252 190 I HA -0.428 3.656 4.170 -0.143 0.000 0.245 190 I C 1.697 177.786 176.117 -0.047 0.000 1.102 190 I CA 3.342 64.520 61.300 -0.203 0.000 1.385 190 I CB -0.056 37.603 38.000 -0.567 0.000 1.064 190 I HN -0.636 7.371 8.210 -0.200 0.083 0.414 191 M N 0.224 119.780 119.600 -0.073 0.000 2.279 191 M HA -0.313 4.250 4.480 0.138 0.000 0.264 191 M C 1.316 177.563 176.300 -0.088 0.000 1.062 191 M CA 2.597 57.878 55.300 -0.032 0.000 1.099 191 M CB 0.003 32.525 32.600 -0.131 0.000 1.394 191 M HN -0.329 7.880 8.290 -0.134 0.000 0.426 192 K N -3.690 116.664 120.400 -0.077 0.000 2.211 192 K HA -0.151 4.101 4.320 -0.113 0.000 0.201 192 K C 1.697 178.302 176.600 0.009 0.000 1.052 192 K CA 2.013 58.261 56.287 -0.064 0.000 0.973 192 K CB 0.421 32.882 32.500 -0.066 0.000 0.766 192 K HN -0.470 7.609 8.250 -0.076 0.125 0.466 193 S N -0.677 115.035 115.700 0.019 0.000 2.329 193 S HA -0.150 4.336 4.470 0.027 0.000 0.215 193 S C 1.198 175.848 174.600 0.084 0.000 1.031 193 S CA 3.090 61.313 58.200 0.038 0.000 0.985 193 S CB 0.986 64.197 63.200 0.018 0.000 0.917 193 S HN -0.242 7.882 8.310 -0.004 0.183 0.441 194 I N 0.359 121.010 120.570 0.134 0.000 2.227 194 I HA -0.194 4.022 4.170 0.076 0.000 0.297 194 I C -1.797 174.412 176.117 0.152 0.000 1.173 194 I CA 0.362 61.741 61.300 0.132 0.000 1.356 194 I CB -1.858 36.284 38.000 0.236 0.000 1.485 194 I HN -0.111 8.183 8.210 0.140 0.000 0.604 195 Y N 4.893 125.147 120.300 -0.076 0.000 3.159 195 Y HA -0.039 4.421 4.550 -0.151 0.000 0.294 195 Y C -0.875 174.981 175.900 -0.074 0.000 1.027 195 Y CA 0.221 58.262 58.100 -0.098 0.000 1.298 195 Y CB 1.599 40.016 38.460 -0.072 0.000 1.336 195 Y HN -0.420 7.918 8.280 0.097 0.000 0.597 196 D N 1.084 121.491 120.400 0.012 0.000 1.966 196 D HA -0.188 4.471 4.640 0.031 0.000 0.256 196 D C 0.410 176.679 176.300 -0.053 0.000 0.991 196 D CA 1.809 55.807 54.000 -0.003 0.000 0.928 196 D CB 0.420 41.218 40.800 -0.004 0.000 1.166 196 D HN 0.104 8.478 8.370 0.005 0.000 0.469 197 M N 0.729 120.288 119.600 -0.068 0.000 2.206 197 M HA 0.122 4.559 4.480 -0.071 0.000 0.353 197 M C -0.477 175.747 176.300 -0.128 0.000 1.242 197 M CA 0.156 55.409 55.300 -0.079 0.000 1.179 197 M CB -0.003 32.566 32.600 -0.052 0.000 1.374 197 M HN 0.054 8.310 8.290 -0.056 0.000 0.427 198 M N 6.099 125.591 119.600 -0.180 0.000 3.371 198 M HA 0.205 4.534 4.480 -0.252 0.000 0.212 198 M C -0.932 175.289 176.300 -0.131 0.000 1.200 198 M CA -0.626 54.521 55.300 -0.254 0.000 1.211 198 M CB -0.750 31.578 32.600 -0.453 0.000 1.210 198 M HN 0.625 8.815 8.290 -0.166 0.000 0.601 199 G N 0.822 109.605 108.800 -0.028 0.000 2.371 199 G HA2 -0.197 3.858 3.960 0.158 0.000 0.663 199 G HA3 -0.197 3.886 3.960 0.205 0.000 0.663 199 G C -2.422 172.487 174.900 0.015 0.000 1.311 199 G CA -0.510 44.649 45.100 0.099 0.000 0.985 199 G HN -0.716 7.488 8.290 -0.054 0.053 0.566 200 R N -2.487 118.007 120.500 -0.009 0.000 2.513 200 R HA 0.330 4.608 4.340 -0.104 0.000 0.245 200 R C -0.510 175.662 176.300 -0.215 0.000 0.908 200 R CA -0.078 55.941 56.100 -0.134 0.000 1.023 200 R CB 0.967 31.144 30.300 -0.205 0.000 1.338 200 R HN 0.229 8.522 8.270 0.037 0.000 0.575 201 H N 0.497 119.567 119.070 0.001 0.000 5.131 201 H HA 0.262 4.812 4.556 -0.010 0.000 0.094 201 H C -0.585 174.739 175.328 -0.008 0.000 1.308 201 H CA 0.212 56.251 56.048 -0.015 0.000 0.586 201 H CB 0.716 30.454 29.762 -0.041 0.000 1.644 201 H HN -0.239 8.077 8.280 0.060 0.000 0.173 202 T N -1.860 112.773 114.554 0.132 0.000 2.809 202 T HA 0.196 4.595 4.350 0.081 0.000 0.284 202 T C -1.137 173.571 174.700 0.014 0.000 0.992 202 T CA -0.306 61.827 62.100 0.055 0.000 0.957 202 T CB 0.682 69.554 68.868 0.006 0.000 0.942 202 T HN -0.141 8.183 8.240 0.140 0.000 0.439 203 Y N 4.753 125.052 120.300 -0.002 0.000 2.513 203 Y HA 0.221 4.763 4.550 -0.013 0.000 0.341 203 Y C -2.332 173.552 175.900 -0.026 0.000 1.075 203 Y CA -3.178 54.908 58.100 -0.022 0.000 1.190 203 Y CB 0.929 39.358 38.460 -0.052 0.000 1.111 203 Y HN 0.284 8.659 8.280 0.159 0.000 0.644 204 P HA 0.298 4.778 4.420 0.100 0.000 0.266 204 P C -1.234 176.145 177.300 0.132 0.000 1.586 204 P CA 0.114 63.288 63.100 0.123 0.000 1.088 204 P CB -0.632 31.116 31.700 0.080 0.000 1.584 205 I N -1.696 118.935 120.570 0.102 0.000 4.541 205 I HA 0.217 4.450 4.170 0.104 0.000 0.337 205 I C -0.529 175.613 176.117 0.042 0.000 1.338 205 I CA -0.075 61.273 61.300 0.080 0.000 1.244 205 I CB 1.427 39.463 38.000 0.060 0.000 1.417 205 I HN 0.007 8.258 8.210 0.068 0.000 0.501 206 L N 1.737 122.976 121.223 0.027 0.000 2.400 206 L HA 0.205 4.548 4.340 0.005 0.000 0.261 206 L C -0.917 175.992 176.870 0.064 0.000 1.554 206 L CA 0.192 55.035 54.840 0.005 0.000 0.774 206 L CB 1.361 43.387 42.059 -0.056 0.000 0.964 206 L HN -0.493 7.760 8.230 0.038 0.000 0.524 207 R N 1.561 122.116 120.500 0.091 0.000 2.606 207 R HA -0.069 4.322 4.340 0.085 0.000 0.276 207 R C -0.350 176.006 176.300 0.095 0.000 1.416 207 R CA 0.005 56.160 56.100 0.091 0.000 1.064 207 R CB -0.664 29.689 30.300 0.087 0.000 1.117 207 R HN 0.240 8.573 8.270 0.106 0.000 0.543 208 E N 4.343 124.592 120.200 0.082 0.000 1.865 208 E HA -0.032 4.359 4.350 0.069 0.000 0.269 208 E C -0.711 175.914 176.600 0.042 0.000 1.177 208 E CA 0.492 56.925 56.400 0.054 0.000 0.932 208 E CB -0.200 29.502 29.700 0.003 0.000 1.066 208 E HN 0.001 8.420 8.360 0.098 0.000 0.405 209 D N 2.566 122.997 120.400 0.051 0.000 2.369 209 D HA 0.064 4.723 4.640 0.031 0.000 0.211 209 D C -1.557 174.760 176.300 0.029 0.000 1.077 209 D CA 0.456 54.479 54.000 0.038 0.000 0.842 209 D CB 0.696 41.522 40.800 0.044 0.000 0.947 209 D HN 0.330 8.741 8.370 0.068 0.000 0.509 210 A N -1.011 121.827 122.820 0.030 0.000 2.594 210 A HA 0.320 4.647 4.320 0.012 0.000 0.296 210 A C -2.388 175.206 177.584 0.016 0.000 1.061 210 A CA -1.471 50.579 52.037 0.022 0.000 0.689 210 A CB 0.927 19.946 19.000 0.030 0.000 1.280 210 A HN -0.904 7.204 8.150 0.037 0.064 0.406 211 P HA -0.064 4.343 4.420 -0.023 0.000 0.221 211 P C -1.128 176.180 177.300 0.012 0.000 1.150 211 P CA 0.674 63.769 63.100 -0.007 0.000 0.800 211 P CB 0.646 32.336 31.700 -0.016 0.000 0.787 212 A N -0.680 122.154 122.820 0.024 0.000 2.586 212 A HA 0.274 4.621 4.320 0.046 0.000 0.320 212 A C -1.194 176.422 177.584 0.052 0.000 1.281 212 A CA -0.204 51.854 52.037 0.035 0.000 0.775 212 A CB 0.248 19.256 19.000 0.014 0.000 1.122 212 A HN -0.226 7.903 8.150 0.020 0.032 0.470 213 E N 4.193 124.446 120.200 0.087 0.000 2.597 213 E HA -0.018 4.371 4.350 0.065 0.000 0.256 213 E C -0.104 176.570 176.600 0.123 0.000 1.120 213 E CA 1.700 58.154 56.400 0.091 0.000 1.824 213 E CB 0.819 30.572 29.700 0.087 0.000 3.035 213 E HN 0.291 8.717 8.360 0.110 0.000 1.045 214 H N 1.117 120.242 119.070 0.091 0.000 2.548 214 H HA 0.084 4.719 4.556 0.131 0.000 0.265 214 H C 1.673 177.114 175.328 0.189 0.000 0.969 214 H CA 1.913 58.035 56.048 0.124 0.000 1.155 214 H CB 0.411 30.232 29.762 0.098 0.000 1.394 214 H HN 0.302 8.729 8.280 0.245 0.000 0.570 215 V N 1.093 121.183 119.914 0.293 0.000 2.685 215 V HA -0.217 4.207 4.120 0.506 0.000 0.244 215 V C 1.496 177.802 176.094 0.353 0.000 1.054 215 V CA 2.313 64.830 62.300 0.363 0.000 1.076 215 V CB -0.368 31.601 31.823 0.242 0.000 0.725 215 V HN -0.101 8.156 8.190 0.221 0.066 0.467 216 E N 0.356 120.674 120.200 0.197 0.000 2.047 216 E HA -0.294 4.133 4.350 0.128 0.000 0.191 216 E C 2.587 179.281 176.600 0.156 0.000 0.987 216 E CA 4.010 60.494 56.400 0.140 0.000 0.799 216 E CB -0.367 29.374 29.700 0.070 0.000 0.752 216 E HN 0.294 8.748 8.360 0.157 0.000 0.449 217 R N -2.326 118.250 120.500 0.126 0.000 2.075 217 R HA -0.272 4.107 4.340 0.065 0.000 0.232 217 R C 2.132 178.518 176.300 0.143 0.000 1.126 217 R CA 3.125 59.277 56.100 0.086 0.000 0.963 217 R CB 0.086 30.387 30.300 0.001 0.000 0.858 217 R HN -0.682 7.655 8.270 0.111 0.000 0.435 218 F N 0.406 120.409 119.950 0.088 0.000 2.186 218 F HA -0.290 4.287 4.527 0.082 0.000 0.299 218 F C 1.007 176.880 175.800 0.121 0.000 1.090 218 F CA 2.318 60.389 58.000 0.118 0.000 1.307 218 F CB -0.085 39.026 39.000 0.186 0.000 1.019 218 F HN -0.847 7.666 8.300 0.355 0.000 0.489 219 F N -0.618 119.202 119.950 -0.217 0.000 2.234 219 F HA -0.342 3.824 4.527 -0.602 0.000 0.296 219 F C 1.606 177.297 175.800 -0.182 0.000 1.089 219 F CA 3.822 61.639 58.000 -0.305 0.000 1.343 219 F CB 0.506 39.457 39.000 -0.082 0.000 1.040 219 F HN 0.043 8.453 8.300 0.344 0.096 0.498 220 E N -1.112 119.152 120.200 0.106 0.000 2.204 220 E HA -0.353 4.051 4.350 0.091 0.000 0.194 220 E C 0.857 177.455 176.600 -0.004 0.000 0.989 220 E CA 2.702 59.139 56.400 0.062 0.000 0.824 220 E CB -0.097 29.638 29.700 0.059 0.000 0.756 220 E HN -0.031 8.229 8.360 0.138 0.183 0.477 221 K N -3.928 116.441 120.400 -0.051 0.000 2.352 221 K HA 0.003 4.304 4.320 -0.032 0.000 0.194 221 K C 0.557 177.081 176.600 -0.127 0.000 1.038 221 K CA 0.843 57.094 56.287 -0.060 0.000 1.023 221 K CB 0.285 32.775 32.500 -0.017 0.000 0.840 221 K HN -0.526 7.657 8.250 -0.061 0.030 0.519 222 M N -2.661 116.776 119.600 -0.272 0.000 2.257 222 M HA -0.073 4.285 4.480 -0.203 0.000 0.260 222 M C -0.458 175.715 176.300 -0.212 0.000 1.102 222 M CA 0.638 55.740 55.300 -0.330 0.000 1.169 222 M CB 1.219 33.364 32.600 -0.758 0.000 1.323 222 M HN -0.746 7.186 8.290 -0.329 0.161 0.447 223 D N -0.985 119.288 120.400 -0.212 0.000 2.368 223 D HA -0.192 4.584 4.640 -0.064 -0.175 0.268 223 D C 0.301 176.594 176.300 -0.011 0.000 1.298 223 D CA 1.049 55.015 54.000 -0.058 0.000 0.938 223 D CB 0.343 41.198 40.800 0.093 0.000 1.101 223 D HN -0.335 7.864 8.370 -0.285 0.000 0.509 224 R N 6.145 126.640 120.500 -0.009 0.000 2.055 224 R HA -0.229 4.107 4.340 -0.007 0.000 0.226 224 R C 1.339 177.650 176.300 0.018 0.000 1.135 224 R CA 2.545 58.645 56.100 -0.001 0.000 0.959 224 R CB 0.408 30.704 30.300 -0.006 0.000 0.854 224 R HN 0.137 8.565 8.270 -0.013 -0.166 0.431 225 N N -4.291 114.428 118.700 0.032 0.000 2.494 225 N HA -0.075 4.683 4.740 0.031 0.000 0.182 225 N C -0.444 175.097 175.510 0.052 0.000 1.076 225 N CA 0.192 53.267 53.050 0.041 0.000 0.908 225 N CB -0.197 38.321 38.487 0.051 0.000 0.967 225 N HN -0.603 8.052 8.380 0.033 -0.255 0.449 226 Q N -3.829 116.011 119.800 0.066 0.000 2.468 226 Q HA -0.301 4.160 4.340 0.114 -0.052 0.289 226 Q C -0.780 175.272 176.000 0.087 0.000 1.299 226 Q CA 0.994 56.848 55.803 0.084 0.000 0.838 226 Q CB -2.047 26.726 28.738 0.059 0.000 1.195 226 Q HN -0.165 8.123 8.270 0.062 0.020 0.456 227 D N -2.665 117.799 120.400 0.107 0.000 2.349 227 D HA -0.079 4.603 4.640 0.070 0.000 0.224 227 D C 1.128 177.491 176.300 0.105 0.000 1.029 227 D CA 0.027 54.086 54.000 0.098 0.000 0.879 227 D CB 0.310 41.179 40.800 0.115 0.000 0.906 227 D HN -0.429 8.414 8.370 0.121 -0.400 0.528 228 G N -0.494 108.394 108.800 0.146 0.000 2.201 228 G HA2 -0.291 3.708 3.960 0.064 0.000 0.212 228 G HA3 -0.291 3.707 3.960 0.062 0.000 0.212 228 G C -1.403 173.653 174.900 0.260 0.000 0.994 228 G CA -0.162 45.011 45.100 0.121 0.000 0.644 228 G HN -0.246 8.256 8.290 0.177 -0.106 0.508 229 V N -4.762 115.372 119.914 0.367 0.000 2.888 229 V HA 0.261 4.795 4.120 0.690 0.000 0.309 229 V C -1.896 174.381 176.094 0.306 0.000 1.114 229 V CA -2.236 60.339 62.300 0.457 0.000 0.940 229 V CB 3.361 35.404 31.823 0.366 0.000 1.021 229 V HN -0.611 7.979 8.190 0.291 -0.225 0.426 230 V N 2.865 122.832 119.914 0.088 0.000 2.649 230 V HA 0.388 4.636 4.120 -0.084 -0.178 0.292 230 V C 0.119 176.235 176.094 0.035 0.000 1.055 230 V CA -0.503 61.741 62.300 -0.094 0.000 1.023 230 V CB 1.002 32.595 31.823 -0.383 0.000 0.992 230 V HN 0.266 8.525 8.190 0.114 0.000 0.480 231 T N 1.085 115.629 114.554 -0.018 0.000 2.942 231 T HA 0.934 5.381 4.350 -0.205 -0.220 0.289 231 T C 0.848 175.528 174.700 -0.033 0.000 1.044 231 T CA -3.698 58.297 62.100 -0.176 0.000 1.023 231 T CB 3.444 72.028 68.868 -0.472 0.000 1.123 231 T HN 0.307 8.809 8.240 -0.015 -0.271 0.512 232 I N 1.219 121.567 120.570 -0.370 0.000 2.361 232 I HA -0.422 3.228 4.170 -0.867 0.000 0.251 232 I C 0.903 176.877 176.117 -0.239 0.000 1.133 232 I CA 3.242 64.126 61.300 -0.693 0.000 1.413 232 I CB 0.266 37.633 38.000 -1.056 0.000 1.073 232 I HN 0.325 8.253 8.210 -0.470 0.000 0.424 233 E N -0.438 119.648 120.200 -0.191 0.000 2.072 233 E HA -0.409 3.879 4.350 -0.103 0.000 0.191 233 E C 2.163 178.736 176.600 -0.045 0.000 0.985 233 E CA 3.294 59.630 56.400 -0.107 0.000 0.801 233 E CB -0.121 29.515 29.700 -0.105 0.000 0.750 233 E HN -0.417 7.773 8.360 -0.251 0.020 0.452 234 E N -0.662 119.524 120.200 -0.022 0.000 2.112 234 E HA -0.265 4.074 4.350 -0.018 0.000 0.190 234 E C 2.329 178.959 176.600 0.050 0.000 0.979 234 E CA 2.381 58.783 56.400 0.003 0.000 0.814 234 E CB -0.009 29.688 29.700 -0.006 0.000 0.762 234 E HN -0.715 7.535 8.360 -0.047 0.082 0.460 235 F N 1.543 121.483 119.950 -0.017 0.000 2.134 235 F HA -0.410 4.126 4.527 0.015 0.000 0.299 235 F C 1.323 177.140 175.800 0.028 0.000 1.097 235 F CA 3.704 61.733 58.000 0.047 0.000 1.264 235 F CB 0.301 39.445 39.000 0.240 0.000 1.001 235 F HN 0.324 8.775 8.300 0.252 0.000 0.479 236 L N -2.946 118.296 121.223 0.031 0.000 2.109 236 L HA -0.396 3.875 4.340 -0.115 0.000 0.207 236 L C 2.176 178.993 176.870 -0.087 0.000 1.086 236 L CA 2.751 57.560 54.840 -0.053 0.000 0.760 236 L CB -0.534 41.530 42.059 0.009 0.000 0.910 236 L HN -0.291 8.012 8.230 0.121 0.000 0.437 237 E N -0.612 119.550 120.200 -0.065 0.000 2.152 237 E HA -0.200 4.123 4.350 -0.044 0.000 0.192 237 E C 1.362 177.914 176.600 -0.081 0.000 0.983 237 E CA 2.005 58.371 56.400 -0.057 0.000 0.818 237 E CB -0.236 29.441 29.700 -0.039 0.000 0.758 237 E HN -0.569 7.682 8.360 -0.042 0.083 0.467 238 A N -1.820 120.931 122.820 -0.115 0.000 1.975 238 A HA 0.002 4.272 4.320 -0.084 0.000 0.215 238 A C 1.724 179.203 177.584 -0.174 0.000 1.170 238 A CA 2.236 54.199 52.037 -0.124 0.000 0.656 238 A CB 0.033 18.963 19.000 -0.116 0.000 0.821 238 A HN 0.109 8.006 8.150 -0.117 0.183 0.449 239 C N -3.496 115.627 119.300 -0.294 0.000 2.419 239 C HA -0.287 3.993 4.460 -0.299 0.000 0.281 239 C C 0.685 175.577 174.990 -0.163 0.000 1.336 239 C CA 4.106 62.936 59.018 -0.314 0.000 1.770 239 C CB -0.215 27.237 27.740 -0.480 0.000 1.929 239 C HN -0.174 7.852 8.230 -0.340 0.000 0.509 240 Q N -4.025 115.701 119.800 -0.122 0.000 2.360 240 Q HA 0.017 4.312 4.340 -0.075 0.000 0.202 240 Q C 0.561 176.529 176.000 -0.054 0.000 0.915 240 Q CA 1.314 57.072 55.803 -0.075 0.000 0.943 240 Q CB 0.032 28.740 28.738 -0.049 0.000 1.064 240 Q HN -0.576 7.591 8.270 -0.130 0.024 0.511 241 K N -0.786 119.578 120.400 -0.060 0.000 2.335 241 K HA -0.013 4.289 4.320 -0.031 0.000 0.195 241 K C -0.112 176.469 176.600 -0.030 0.000 1.058 241 K CA 0.627 56.890 56.287 -0.040 0.000 0.988 241 K CB 1.245 33.722 32.500 -0.039 0.000 0.880 241 K HN -0.484 7.506 8.250 -0.082 0.211 0.513 242 D N -0.849 119.529 120.400 -0.037 0.000 2.481 242 D HA 0.197 4.833 4.640 -0.007 0.000 0.244 242 D C -0.687 175.605 176.300 -0.014 0.000 1.057 242 D CA -0.743 53.248 54.000 -0.016 0.000 0.848 242 D CB 2.451 43.250 40.800 -0.002 0.000 1.388 242 D HN -0.550 7.785 8.370 -0.058 0.000 0.475 243 E N 4.494 124.695 120.200 0.002 0.000 2.251 243 E HA -0.115 4.231 4.350 -0.006 0.000 0.194 243 E C 1.035 177.651 176.600 0.027 0.000 0.964 243 E CA 1.714 58.118 56.400 0.006 0.000 0.868 243 E CB 0.705 30.409 29.700 0.007 0.000 0.828 243 E HN 0.359 8.723 8.360 0.007 0.000 0.481 244 N N 0.145 118.869 118.700 0.041 0.000 2.106 244 N HA -0.207 4.572 4.740 0.064 0.000 0.188 244 N C 2.210 177.774 175.510 0.090 0.000 1.029 244 N CA 3.085 56.175 53.050 0.065 0.000 0.848 244 N CB 0.017 38.545 38.487 0.070 0.000 1.007 244 N HN -0.359 8.245 8.380 0.034 -0.204 0.423 245 I N -1.660 118.965 120.570 0.091 0.000 2.252 245 I HA -0.480 3.797 4.170 0.179 0.000 0.245 245 I C 1.391 177.567 176.117 0.100 0.000 1.102 245 I CA 3.772 65.150 61.300 0.130 0.000 1.385 245 I CB -0.005 38.077 38.000 0.137 0.000 1.064 245 I HN -0.895 7.535 8.210 0.069 -0.178 0.414 246 M N -0.385 119.236 119.600 0.035 0.000 2.279 246 M HA -0.312 4.160 4.480 -0.013 0.000 0.264 246 M C 1.672 178.004 176.300 0.052 0.000 1.062 246 M CA 3.150 58.455 55.300 0.008 0.000 1.099 246 M CB -0.111 32.468 32.600 -0.036 0.000 1.394 246 M HN -0.519 7.783 8.290 0.020 0.000 0.426 247 S N -0.156 115.582 115.700 0.063 0.000 2.387 247 S HA -0.236 4.268 4.470 0.056 0.000 0.226 247 S C 2.134 176.797 174.600 0.104 0.000 1.026 247 S CA 3.360 61.603 58.200 0.071 0.000 0.972 247 S CB -0.352 62.886 63.200 0.063 0.000 0.814 247 S HN -0.204 8.018 8.310 0.059 0.124 0.477 248 S N 2.257 118.041 115.700 0.140 0.000 2.368 248 S HA -0.215 4.342 4.470 0.145 0.000 0.224 248 S C 2.100 176.899 174.600 0.332 0.000 1.029 248 S CA 3.567 61.887 58.200 0.200 0.000 0.988 248 S CB 0.004 63.337 63.200 0.221 0.000 0.838 248 S HN -0.615 7.687 8.310 0.133 0.087 0.462 249 M N 0.044 119.803 119.600 0.264 0.000 2.296 249 M HA -0.171 4.492 4.480 0.305 0.000 0.265 249 M C 2.090 178.553 176.300 0.271 0.000 1.064 249 M CA 1.812 57.269 55.300 0.263 0.000 1.109 249 M CB -0.599 32.114 32.600 0.187 0.000 1.396 249 M HN -0.474 7.933 8.290 0.195 0.000 0.430 250 Q N -1.474 118.440 119.800 0.190 0.000 2.311 250 Q HA -0.221 4.201 4.340 0.137 0.000 0.203 250 Q C 2.278 178.358 176.000 0.134 0.000 0.954 250 Q CA 2.220 58.105 55.803 0.136 0.000 0.885 250 Q CB -0.052 28.730 28.738 0.074 0.000 0.963 250 Q HN -0.409 7.827 8.270 0.161 0.131 0.471 251 L N -0.842 120.468 121.223 0.144 0.000 2.156 251 L HA -0.282 4.052 4.340 -0.012 0.000 0.208 251 L C 1.748 178.623 176.870 0.009 0.000 1.095 251 L CA 2.817 57.667 54.840 0.017 0.000 0.770 251 L CB 0.006 42.006 42.059 -0.099 0.000 0.914 251 L HN -0.680 7.509 8.230 0.193 0.157 0.439 252 F N -3.806 116.182 119.950 0.064 0.000 2.134 252 F HA -0.379 4.190 4.527 0.069 0.000 0.299 252 F C 1.647 177.540 175.800 0.156 0.000 1.097 252 F CA 3.371 61.443 58.000 0.119 0.000 1.264 252 F CB 0.028 39.169 39.000 0.236 0.000 1.001 252 F HN -0.824 7.795 8.300 0.562 0.018 0.479 253 E N -2.641 117.773 120.200 0.356 0.000 2.216 253 E HA -0.274 4.363 4.350 0.477 0.000 0.192 253 E C 2.200 178.859 176.600 0.097 0.000 0.988 253 E CA 2.241 58.817 56.400 0.293 0.000 0.834 253 E CB -0.090 29.745 29.700 0.225 0.000 0.772 253 E HN -0.596 7.976 8.360 0.353 0.000 0.479 254 N N -1.489 117.245 118.700 0.058 0.000 2.412 254 N HA -0.063 4.662 4.740 -0.025 0.000 0.184 254 N C 1.008 176.510 175.510 -0.013 0.000 1.101 254 N CA 1.419 54.468 53.050 -0.002 0.000 0.881 254 N CB 0.069 38.550 38.487 -0.009 0.000 0.969 254 N HN -0.479 7.836 8.380 0.088 0.118 0.459 255 V N -0.748 119.161 119.914 -0.008 0.000 3.041 255 V HA -0.211 3.859 4.120 -0.083 0.000 0.260 255 V C -1.391 174.699 176.094 -0.008 0.000 1.105 255 V CA 1.095 63.363 62.300 -0.053 0.000 1.125 255 V CB 0.717 32.467 31.823 -0.123 0.000 0.730 255 V HN -0.535 7.489 8.190 0.036 0.187 0.479 256 I N 0.000 120.594 120.570 0.041 0.000 2.984 256 I HA 0.000 4.193 4.170 0.038 0.000 0.288 256 I CA 0.000 61.334 61.300 0.057 0.000 1.566 256 I CB 0.000 38.078 38.000 0.131 0.000 1.214 256 I HN 0.000 8.196 8.210 0.060 0.049 0.494