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 1pqx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIISISETP NHNTMKITLS ESREGMTSDT YTKVDDSQPA FINDILKVEG DATA SEQUENCE VKSIFHVMDF ISVDKENDAN WETVLPKVEA VFELEHHHHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.450 4.480 -0.050 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 K N -0.831 119.464 120.400 -0.176 0.000 3.302 2 K HA 0.202 4.234 4.320 -0.480 0.000 0.186 2 K C -1.634 174.775 176.600 -0.317 0.000 1.232 2 K CA -0.343 55.796 56.287 -0.246 0.000 0.756 2 K CB 0.203 32.703 32.500 -0.000 0.000 1.076 2 K HN -0.227 7.922 8.250 -0.169 0.000 0.544 3 I N -0.851 119.427 120.570 -0.486 0.000 8.319 3 I HA -0.435 3.537 4.170 -0.329 0.000 0.126 3 I C -0.684 175.326 176.117 -0.179 0.000 1.836 3 I CA 1.067 62.173 61.300 -0.323 0.000 2.073 3 I CB -0.802 37.038 38.000 -0.267 0.000 3.775 3 I HN 0.142 7.951 8.210 -0.669 0.000 0.180 4 I N 6.416 126.898 120.570 -0.147 0.000 3.616 4 I HA 0.149 4.267 4.170 -0.086 0.000 0.296 4 I C 0.237 176.302 176.117 -0.086 0.000 1.226 4 I CA 0.064 61.306 61.300 -0.098 0.000 1.394 4 I CB 0.375 38.328 38.000 -0.079 0.000 1.171 4 I HN 0.253 8.366 8.210 -0.162 0.000 0.442 5 S N -2.056 113.585 115.700 -0.098 0.000 2.579 5 S HA 0.057 4.475 4.470 -0.087 0.000 0.290 5 S C -1.800 172.736 174.600 -0.107 0.000 1.123 5 S CA -0.134 58.011 58.200 -0.091 0.000 0.894 5 S CB 1.785 64.940 63.200 -0.075 0.000 1.095 5 S HN -0.667 7.575 8.310 -0.114 0.000 0.450 6 I N 1.162 121.664 120.570 -0.114 0.000 3.223 6 I HA 0.685 4.916 4.170 -0.142 -0.146 0.317 6 I C 0.947 176.989 176.117 -0.124 0.000 1.050 6 I CA -1.652 59.567 61.300 -0.134 0.000 1.069 6 I CB 1.433 39.338 38.000 -0.158 0.000 1.406 6 I HN 0.057 8.204 8.210 -0.104 0.000 0.596 7 S N 1.000 116.618 115.700 -0.136 0.000 2.548 7 S HA 0.131 4.534 4.470 -0.113 0.000 0.276 7 S C -0.855 173.669 174.600 -0.126 0.000 1.129 7 S CA -1.214 56.911 58.200 -0.125 0.000 0.931 7 S CB 1.642 64.761 63.200 -0.136 0.000 1.068 7 S HN 0.260 8.480 8.310 -0.150 0.000 0.480 8 E N 4.389 124.520 120.200 -0.114 0.000 2.366 8 E HA 0.163 4.424 4.350 -0.148 0.000 0.266 8 E C -0.198 176.345 176.600 -0.095 0.000 1.051 8 E CA -0.037 56.293 56.400 -0.117 0.000 0.884 8 E CB 0.307 29.946 29.700 -0.102 0.000 1.006 8 E HN 0.239 8.537 8.360 -0.103 0.000 0.417 9 T N 2.713 117.215 114.554 -0.088 0.000 2.894 9 T HA 0.356 4.677 4.350 -0.049 0.000 0.309 9 T C -1.435 173.245 174.700 -0.034 0.000 1.208 9 T CA -3.169 58.901 62.100 -0.050 0.000 1.016 9 T CB 0.800 69.653 68.868 -0.025 0.000 1.192 9 T HN -0.274 7.896 8.240 -0.117 0.000 0.491 10 P HA -0.127 4.288 4.420 -0.009 0.000 0.216 10 P C -0.610 176.704 177.300 0.024 0.000 1.154 10 P CA 0.955 64.055 63.100 -0.001 0.000 0.865 10 P CB 0.333 32.036 31.700 0.005 0.000 0.789 11 N N -3.301 115.428 118.700 0.048 0.000 2.491 11 N HA 0.066 4.865 4.740 0.098 0.000 0.279 11 N C -1.147 174.469 175.510 0.177 0.000 1.236 11 N CA -0.921 52.190 53.050 0.101 0.000 0.982 11 N CB 1.837 40.384 38.487 0.100 0.000 1.194 11 N HN -0.572 7.819 8.380 0.039 0.012 0.582 12 H N -0.681 118.460 119.070 0.119 0.000 2.985 12 H HA 0.117 4.801 4.556 0.212 0.000 0.246 12 H C -0.418 175.091 175.328 0.300 0.000 1.181 12 H CA -0.187 55.986 56.048 0.209 0.000 0.972 12 H CB 1.297 31.171 29.762 0.186 0.000 2.016 12 H HN 0.303 8.736 8.280 0.257 0.000 0.672 13 N N 0.305 119.192 118.700 0.311 0.000 2.415 13 N HA -0.115 4.658 4.740 0.055 0.000 0.176 13 N C -1.388 174.314 175.510 0.320 0.000 1.042 13 N CA 1.432 54.592 53.050 0.184 0.000 0.902 13 N CB 1.013 39.557 38.487 0.094 0.000 0.986 13 N HN 0.363 8.996 8.380 0.261 -0.097 0.447 14 T N -1.696 113.097 114.554 0.398 0.000 3.172 14 T HA 0.626 5.559 4.350 0.636 -0.202 0.320 14 T C -1.451 173.424 174.700 0.292 0.000 1.085 14 T CA -1.360 60.991 62.100 0.417 0.000 1.052 14 T CB 1.284 70.310 68.868 0.262 0.000 1.107 14 T HN -0.722 7.723 8.240 0.341 0.000 0.458 15 M N 4.628 124.344 119.600 0.194 0.000 2.598 15 M HA 0.465 4.954 4.480 0.013 0.000 0.317 15 M C -2.165 174.127 176.300 -0.013 0.000 1.179 15 M CA -1.140 54.153 55.300 -0.011 0.000 0.936 15 M CB 3.545 35.999 32.600 -0.244 0.000 1.713 15 M HN -0.013 8.434 8.290 0.261 0.000 0.460 16 K N 0.989 121.358 120.400 -0.052 0.000 2.183 16 K HA 0.532 5.080 4.320 0.070 -0.186 0.274 16 K C -1.210 175.352 176.600 -0.063 0.000 1.009 16 K CA -0.933 55.336 56.287 -0.030 0.000 0.888 16 K CB 1.114 33.516 32.500 -0.163 0.000 1.078 16 K HN 0.337 8.537 8.250 -0.084 0.000 0.459 17 I N 5.167 125.728 120.570 -0.015 0.000 2.315 17 I HA 0.140 4.240 4.170 -0.117 0.000 0.291 17 I C -0.506 175.583 176.117 -0.046 0.000 1.006 17 I CA -0.762 60.491 61.300 -0.077 0.000 1.265 17 I CB 0.943 38.874 38.000 -0.115 0.000 1.387 17 I HN 0.867 8.994 8.210 0.058 0.117 0.475 18 T N 9.687 124.194 114.554 -0.079 0.000 2.817 18 T HA 0.157 4.511 4.350 0.007 0.000 0.293 18 T C -0.545 174.109 174.700 -0.077 0.000 0.964 18 T CA 0.864 62.934 62.100 -0.050 0.000 1.085 18 T CB 0.419 69.249 68.868 -0.064 0.000 0.921 18 T HN -0.049 8.127 8.240 -0.107 0.000 0.502 19 L N 4.393 125.591 121.223 -0.041 0.000 2.358 19 L HA 0.311 4.587 4.340 -0.107 0.000 0.268 19 L C -0.574 176.274 176.870 -0.035 0.000 1.032 19 L CA -1.305 53.500 54.840 -0.057 0.000 0.805 19 L CB 1.097 43.141 42.059 -0.026 0.000 1.253 19 L HN -0.472 7.760 8.230 0.005 0.000 0.452 20 S N -2.830 112.848 115.700 -0.036 0.000 2.547 20 S HA -0.193 4.261 4.470 -0.027 0.000 0.235 20 S C -0.001 174.595 174.600 -0.006 0.000 0.980 20 S CA 0.984 59.170 58.200 -0.022 0.000 0.941 20 S CB -0.128 63.061 63.200 -0.019 0.000 0.763 20 S HN 0.185 8.467 8.310 -0.046 0.000 0.532 21 E N 0.869 121.070 120.200 0.002 0.000 2.280 21 E HA 0.097 4.452 4.350 0.009 0.000 0.261 21 E C -1.697 174.913 176.600 0.017 0.000 1.088 21 E CA -0.562 55.845 56.400 0.011 0.000 0.915 21 E CB 1.951 31.663 29.700 0.019 0.000 1.141 21 E HN -0.065 8.203 8.360 -0.000 0.092 0.433 22 S N -1.206 114.505 115.700 0.018 0.000 2.656 22 S HA 0.177 4.667 4.470 0.033 0.000 0.273 22 S C -0.301 174.313 174.600 0.023 0.000 1.168 22 S CA -0.592 57.622 58.200 0.023 0.000 0.817 22 S CB 2.434 65.642 63.200 0.014 0.000 1.146 22 S HN 0.014 8.332 8.310 0.015 0.000 0.475 23 R N -1.121 119.395 120.500 0.028 0.000 3.520 23 R HA -0.434 3.924 4.340 0.030 0.000 0.595 23 R C 0.512 176.826 176.300 0.023 0.000 0.241 23 R CA 1.235 57.349 56.100 0.025 0.000 1.835 23 R CB -0.956 29.353 30.300 0.016 0.000 0.891 23 R HN 0.235 8.524 8.270 0.031 0.000 0.612 24 E N -1.893 118.317 120.200 0.016 0.000 3.601 24 E HA -0.457 3.899 4.350 0.009 0.000 0.482 24 E C -0.333 176.272 176.600 0.008 0.000 1.651 24 E CA 1.689 58.096 56.400 0.010 0.000 1.195 24 E CB -0.190 29.514 29.700 0.005 0.000 1.154 24 E HN 0.368 8.738 8.360 0.015 0.000 0.376 25 G N -2.747 106.055 108.800 0.002 0.000 2.521 25 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.589 25 G HA3 -0.178 3.771 3.960 -0.019 0.000 0.589 25 G C -1.585 173.302 174.900 -0.022 0.000 1.501 25 G CA -0.796 44.298 45.100 -0.010 0.000 0.887 25 G HN -0.229 8.063 8.290 0.004 0.000 0.654 26 M N 2.682 122.268 119.600 -0.024 0.000 2.295 26 M HA 0.143 4.603 4.480 -0.034 0.000 0.210 26 M C 0.522 176.758 176.300 -0.108 0.000 1.480 26 M CA 0.163 55.438 55.300 -0.041 0.000 1.861 26 M CB 0.849 33.449 32.600 -0.001 0.000 1.099 26 M HN 0.172 8.456 8.290 -0.011 0.000 0.897 27 T N -0.599 113.822 114.554 -0.223 0.000 2.828 27 T HA 0.065 4.289 4.350 -0.210 0.000 0.290 27 T C -0.938 173.541 174.700 -0.368 0.000 1.019 27 T CA -0.047 61.840 62.100 -0.354 0.000 1.031 27 T CB 1.255 69.795 68.868 -0.547 0.000 1.001 27 T HN -0.005 8.106 8.240 -0.215 0.000 0.531 28 S N -0.915 114.630 115.700 -0.259 0.000 2.536 28 S HA 0.174 4.556 4.470 -0.231 -0.051 0.246 28 S C -2.135 172.389 174.600 -0.126 0.000 1.077 28 S CA -0.388 57.695 58.200 -0.195 0.000 1.091 28 S CB 1.671 64.790 63.200 -0.136 0.000 1.148 28 S HN -0.206 7.983 8.310 -0.201 0.000 0.447 29 D N 3.597 123.890 120.400 -0.178 0.000 2.653 29 D HA 0.209 4.825 4.640 -0.040 0.000 0.258 29 D C -1.982 174.026 176.300 -0.487 0.000 1.252 29 D CA -0.390 53.512 54.000 -0.163 0.000 0.777 29 D CB 5.003 45.822 40.800 0.032 0.000 1.339 29 D HN 0.166 8.293 8.370 -0.240 0.099 0.422 30 T N 2.042 116.428 114.554 -0.280 0.000 2.829 30 T HA 0.384 4.664 4.350 -0.297 -0.108 0.282 30 T C -0.466 174.058 174.700 -0.293 0.000 0.990 30 T CA 0.181 62.124 62.100 -0.262 0.000 1.028 30 T CB 0.935 69.819 68.868 0.027 0.000 0.951 30 T HN 0.285 8.471 8.240 -0.089 0.000 0.460 31 Y N 5.436 125.823 120.300 0.145 0.000 2.388 31 Y HA 0.267 4.864 4.550 0.077 0.000 0.328 31 Y C -0.689 175.264 175.900 0.088 0.000 0.963 31 Y CA -2.111 56.048 58.100 0.098 0.000 1.240 31 Y CB -0.102 38.414 38.460 0.093 0.000 1.118 31 Y HN 0.591 8.604 8.280 -0.266 0.108 0.484 32 T N 0.800 115.470 114.554 0.194 0.000 3.043 32 T HA 0.251 4.675 4.350 0.124 0.000 0.272 32 T C -0.417 174.341 174.700 0.097 0.000 0.990 32 T CA -0.812 61.361 62.100 0.122 0.000 0.897 32 T CB -0.004 68.912 68.868 0.080 0.000 1.111 32 T HN 0.469 8.826 8.240 0.194 0.000 0.529 33 K N -0.704 119.760 120.400 0.106 0.000 2.972 33 K HA 0.135 4.489 4.320 0.057 0.000 0.187 33 K C -1.197 175.438 176.600 0.058 0.000 1.122 33 K CA -0.389 55.939 56.287 0.069 0.000 1.080 33 K CB 0.364 32.896 32.500 0.053 0.000 0.720 33 K HN -0.314 8.024 8.250 0.145 0.000 0.429 34 V N -0.841 119.114 119.914 0.068 0.000 3.864 34 V HA -0.452 3.660 4.120 -0.013 0.000 0.549 34 V C -0.492 175.603 176.094 0.002 0.000 0.690 34 V CA 0.471 62.778 62.300 0.012 0.000 2.117 34 V CB -0.003 31.815 31.823 -0.009 0.000 2.501 34 V HN -0.375 7.877 8.190 0.103 0.000 0.523 35 D N 0.158 120.527 120.400 -0.052 0.000 5.167 35 D HA -0.430 4.168 4.640 -0.071 0.000 0.237 35 D C -1.305 174.984 176.300 -0.018 0.000 1.278 35 D CA 1.685 55.659 54.000 -0.043 0.000 1.266 35 D CB 0.374 41.166 40.800 -0.014 0.000 0.704 35 D HN 0.304 8.622 8.370 -0.087 0.000 0.350 36 D N 3.400 123.766 120.400 -0.056 0.000 3.603 36 D HA 0.025 4.687 4.640 0.038 0.000 0.284 36 D C -0.948 175.325 176.300 -0.044 0.000 1.200 36 D CA 0.611 54.614 54.000 0.005 0.000 0.850 36 D CB 0.385 41.276 40.800 0.151 0.000 1.770 36 D HN -0.449 7.958 8.370 -0.098 -0.096 0.383 37 S N -4.296 111.350 115.700 -0.089 0.000 3.361 37 S HA -0.385 4.032 4.470 -0.089 0.000 0.288 37 S C -1.336 173.175 174.600 -0.148 0.000 1.269 37 S CA 1.528 59.672 58.200 -0.093 0.000 0.976 37 S CB -0.504 62.667 63.200 -0.049 0.000 1.162 37 S HN -0.433 7.822 8.310 -0.091 0.000 0.643 38 Q N -0.324 119.323 119.800 -0.255 0.000 2.316 38 Q HA 0.140 4.335 4.340 -0.242 0.000 0.215 38 Q C -2.105 173.742 176.000 -0.255 0.000 1.020 38 Q CA -1.812 53.795 55.803 -0.327 0.000 0.970 38 Q CB -0.228 28.100 28.738 -0.685 0.000 1.187 38 Q HN -0.382 7.678 8.270 -0.277 0.044 0.546 39 P HA 0.076 4.295 4.420 -0.334 0.000 0.276 39 P C -0.005 177.045 177.300 -0.417 0.000 1.235 39 P CA -0.371 62.551 63.100 -0.296 0.000 0.772 39 P CB 0.770 32.409 31.700 -0.101 0.000 0.871 40 A N 5.201 127.655 122.820 -0.609 0.000 1.958 40 A HA -0.356 3.936 4.320 -0.309 -0.157 0.221 40 A C 1.825 179.179 177.584 -0.383 0.000 1.178 40 A CA 2.810 54.553 52.037 -0.490 0.000 0.642 40 A CB -0.586 18.105 19.000 -0.514 0.000 0.816 40 A HN 0.620 8.368 8.150 -0.669 0.000 0.453 41 F N -4.048 115.833 119.950 -0.115 0.000 2.192 41 F HA -0.313 4.140 4.527 -0.125 0.000 0.301 41 F C 1.940 177.637 175.800 -0.171 0.000 1.079 41 F CA 1.716 59.620 58.000 -0.160 0.000 1.303 41 F CB -1.016 37.837 39.000 -0.245 0.000 1.024 41 F HN -0.288 7.038 8.300 -1.595 0.017 0.494 42 I N -2.580 117.965 120.570 -0.041 0.000 2.761 42 I HA -0.395 3.767 4.170 -0.013 0.000 0.261 42 I C 1.262 177.358 176.117 -0.036 0.000 1.198 42 I CA 1.827 63.106 61.300 -0.035 0.000 1.482 42 I CB -1.220 36.756 38.000 -0.040 0.000 1.100 42 I HN 0.531 8.524 8.210 -0.107 0.153 0.445 43 N N 1.065 119.717 118.700 -0.080 0.000 2.166 43 N HA -0.389 4.317 4.740 -0.055 0.000 0.186 43 N C 1.783 177.284 175.510 -0.015 0.000 1.019 43 N CA 3.497 56.511 53.050 -0.060 0.000 0.856 43 N CB -0.407 38.028 38.487 -0.088 0.000 0.993 43 N HN -0.097 8.042 8.380 -0.124 0.167 0.426 44 D N 0.318 120.716 120.400 -0.004 0.000 2.092 44 D HA -0.280 4.369 4.640 0.014 0.000 0.193 44 D C 1.930 178.250 176.300 0.032 0.000 0.994 44 D CA 3.639 57.649 54.000 0.018 0.000 0.828 44 D CB 0.108 40.926 40.800 0.031 0.000 0.963 44 D HN -0.693 7.656 8.370 -0.011 0.013 0.450 45 I N -1.414 119.182 120.570 0.043 0.000 2.118 45 I HA -0.584 3.635 4.170 0.081 0.000 0.241 45 I C 2.154 178.316 176.117 0.076 0.000 1.070 45 I CA 3.946 65.292 61.300 0.077 0.000 1.327 45 I CB -0.045 38.022 38.000 0.111 0.000 1.034 45 I HN -0.900 7.261 8.210 0.031 0.068 0.405 46 L N -3.305 117.960 121.223 0.070 0.000 2.083 46 L HA -0.317 4.075 4.340 0.087 0.000 0.209 46 L C 1.326 178.223 176.870 0.044 0.000 1.083 46 L CA 2.413 57.295 54.840 0.070 0.000 0.752 46 L CB -0.300 41.801 42.059 0.070 0.000 0.899 46 L HN -0.509 7.757 8.230 0.060 0.000 0.433 47 K N -4.830 115.588 120.400 0.030 0.000 2.418 47 K HA -0.121 4.210 4.320 0.019 0.000 0.195 47 K C 0.327 176.939 176.600 0.020 0.000 1.035 47 K CA 0.260 56.559 56.287 0.020 0.000 1.003 47 K CB 0.404 32.911 32.500 0.012 0.000 0.793 47 K HN -0.349 7.815 8.250 0.028 0.103 0.494 48 V N 1.645 121.576 119.914 0.028 0.000 2.439 48 V HA -0.177 3.955 4.120 0.020 0.000 0.271 48 V C -0.544 175.557 176.094 0.013 0.000 1.040 48 V CA 0.327 62.642 62.300 0.025 0.000 1.002 48 V CB 0.062 31.909 31.823 0.041 0.000 1.000 48 V HN 0.015 8.031 8.190 0.037 0.196 0.477 49 E N 8.660 128.861 120.200 0.003 0.000 2.529 49 E HA -0.235 4.108 4.350 -0.011 0.000 0.259 49 E C 0.325 176.907 176.600 -0.029 0.000 0.966 49 E CA 1.735 58.128 56.400 -0.012 0.000 0.937 49 E CB 0.101 29.793 29.700 -0.012 0.000 0.923 49 E HN 0.280 8.643 8.360 0.005 0.000 0.468 50 G N 2.458 111.229 108.800 -0.049 0.000 2.339 50 G HA2 -0.294 3.603 3.960 -0.105 0.000 0.209 50 G HA3 -0.294 3.602 3.960 -0.108 0.000 0.209 50 G C -1.225 173.604 174.900 -0.118 0.000 1.015 50 G CA -0.478 44.564 45.100 -0.097 0.000 0.635 50 G HN 0.394 8.660 8.290 -0.040 0.000 0.499 51 V N 1.345 121.224 119.914 -0.060 0.000 2.686 51 V HA -0.199 3.877 4.120 -0.073 0.000 0.295 51 V C -1.036 175.051 176.094 -0.011 0.000 1.055 51 V CA 1.247 63.530 62.300 -0.029 0.000 1.050 51 V CB 0.307 32.154 31.823 0.040 0.000 0.984 51 V HN -0.593 7.500 8.190 -0.031 0.078 0.482 52 K N 5.425 125.827 120.400 0.004 0.000 2.225 52 K HA 0.051 4.374 4.320 0.006 0.000 0.204 52 K C -0.290 176.343 176.600 0.055 0.000 1.047 52 K CA 0.735 57.033 56.287 0.017 0.000 0.970 52 K CB 2.435 34.939 32.500 0.007 0.000 0.939 52 K HN 0.575 8.830 8.250 0.009 0.000 0.472 53 S N -5.682 110.072 115.700 0.089 0.000 2.655 53 S HA 0.342 4.889 4.470 0.128 0.000 0.266 53 S C -2.236 172.466 174.600 0.171 0.000 1.149 53 S CA -0.533 57.740 58.200 0.122 0.000 0.818 53 S CB 2.283 65.541 63.200 0.097 0.000 1.130 53 S HN -0.538 7.829 8.310 0.096 0.000 0.476 54 I N -2.080 118.608 120.570 0.198 0.000 2.865 54 I HA 0.605 5.064 4.170 0.230 -0.151 0.302 54 I C -2.097 174.123 176.117 0.172 0.000 1.140 54 I CA -0.942 60.493 61.300 0.226 0.000 1.021 54 I CB 5.352 43.547 38.000 0.324 0.000 1.233 54 I HN 0.203 8.526 8.210 0.188 0.000 0.427 55 F N 6.482 126.411 119.950 -0.035 0.000 2.659 55 F HA 0.487 4.861 4.527 -0.255 0.000 0.342 55 F C -2.773 172.947 175.800 -0.134 0.000 1.168 55 F CA -1.889 56.035 58.000 -0.127 0.000 1.003 55 F CB 2.380 41.361 39.000 -0.033 0.000 1.267 55 F HN 0.322 8.746 8.300 0.207 0.000 0.463 56 H N 9.947 128.548 119.070 -0.781 0.000 2.527 56 H HA 0.386 4.574 4.556 -0.613 0.000 0.321 56 H C -1.790 172.909 175.328 -1.048 0.000 1.087 56 H CA -0.527 55.086 56.048 -0.726 0.000 1.337 56 H CB 2.738 32.318 29.762 -0.303 0.000 1.440 56 H HN 1.014 8.859 8.280 -0.561 0.099 0.490 57 V N 5.705 125.124 119.914 -0.825 0.000 3.236 57 V HA 0.220 4.079 4.120 -0.436 0.000 0.287 57 V C -1.401 174.211 176.094 -0.802 0.000 1.491 57 V CA -1.766 60.069 62.300 -0.775 0.000 1.037 57 V CB 3.514 34.759 31.823 -0.964 0.000 1.160 57 V HN -0.009 7.647 8.190 -0.890 0.000 0.453 58 M N 2.123 121.481 119.600 -0.403 0.000 7.319 58 M HA -0.462 3.959 4.480 -0.099 0.000 0.170 58 M C -1.382 174.805 176.300 -0.188 0.000 0.480 58 M CA 3.141 58.305 55.300 -0.226 0.000 1.311 58 M CB -0.039 32.515 32.600 -0.078 0.000 0.421 58 M HN 0.491 8.622 8.290 -0.265 0.000 0.514 59 D N -3.837 116.540 120.400 -0.038 0.000 2.722 59 D HA 0.153 4.798 4.640 0.009 0.000 0.239 59 D C -1.255 175.102 176.300 0.095 0.000 1.249 59 D CA -0.205 53.816 54.000 0.034 0.000 0.830 59 D CB -1.591 39.256 40.800 0.078 0.000 1.025 59 D HN -0.056 8.374 8.370 0.100 0.000 0.486 60 F N -5.444 114.447 119.950 -0.100 0.000 2.779 60 F HA 0.908 5.453 4.527 -0.173 -0.122 0.316 60 F C -3.114 172.488 175.800 -0.330 0.000 1.164 60 F CA -1.601 56.293 58.000 -0.175 0.000 0.924 60 F CB 2.873 41.801 39.000 -0.120 0.000 1.348 60 F HN -0.200 7.665 8.300 -0.584 0.085 0.467 61 I N -1.791 118.750 120.570 -0.049 0.000 2.569 61 I HA 0.410 4.425 4.170 -0.495 -0.142 0.290 61 I C -0.965 175.219 176.117 0.112 0.000 1.088 61 I CA -1.139 60.027 61.300 -0.223 0.000 1.047 61 I CB 4.445 42.231 38.000 -0.357 0.000 1.237 61 I HN -0.135 8.163 8.210 0.145 0.000 0.421 62 S N 6.905 122.705 115.700 0.167 0.000 2.420 62 S HA 0.447 5.223 4.470 0.222 -0.173 0.313 62 S C -0.818 173.926 174.600 0.240 0.000 1.079 62 S CA -0.532 57.827 58.200 0.265 0.000 1.104 62 S CB 0.213 63.666 63.200 0.422 0.000 0.969 62 S HN 0.507 8.839 8.310 0.037 0.000 0.471 63 V N 8.136 128.191 119.914 0.234 0.000 2.350 63 V HA 0.134 4.418 4.120 0.273 0.000 0.276 63 V C -0.587 175.754 176.094 0.412 0.000 1.028 63 V CA -0.761 61.723 62.300 0.307 0.000 0.860 63 V CB 1.061 33.082 31.823 0.331 0.000 0.990 63 V HN 0.312 8.616 8.190 0.190 0.000 0.453 64 D N 9.664 130.244 120.400 0.301 0.000 2.185 64 D HA 0.747 5.757 4.640 0.316 -0.181 0.247 64 D C -0.716 175.643 176.300 0.097 0.000 1.027 64 D CA -0.846 53.293 54.000 0.232 0.000 0.861 64 D CB 2.510 43.401 40.800 0.151 0.000 1.202 64 D HN 0.117 8.635 8.370 0.248 0.000 0.453 65 K N 0.085 120.445 120.400 -0.068 0.000 2.246 65 K HA 0.433 4.798 4.320 -0.158 -0.141 0.239 65 K C -0.739 175.749 176.600 -0.187 0.000 1.089 65 K CA -2.271 53.865 56.287 -0.252 0.000 0.892 65 K CB 3.059 35.133 32.500 -0.710 0.000 1.334 65 K HN 0.726 8.944 8.250 -0.024 0.018 0.507 66 E N -0.058 120.017 120.200 -0.209 0.000 2.197 66 E HA 0.137 4.427 4.350 -0.099 0.000 0.281 66 E C 1.001 177.499 176.600 -0.170 0.000 0.995 66 E CA -1.157 55.157 56.400 -0.143 0.000 0.808 66 E CB 1.100 30.735 29.700 -0.108 0.000 1.093 66 E HN -0.069 8.139 8.360 -0.253 0.000 0.394 67 N N 5.712 124.343 118.700 -0.116 0.000 2.258 67 N HA -0.422 4.240 4.740 -0.131 0.000 0.187 67 N C 0.521 175.965 175.510 -0.110 0.000 1.012 67 N CA 3.121 56.107 53.050 -0.106 0.000 0.870 67 N CB -0.336 38.118 38.487 -0.055 0.000 0.977 67 N HN 0.649 8.979 8.380 -0.084 0.000 0.434 68 D N 0.079 120.420 120.400 -0.098 0.000 2.183 68 D HA -0.116 4.483 4.640 -0.068 0.000 0.203 68 D C -0.462 175.773 176.300 -0.108 0.000 0.969 68 D CA 0.879 54.828 54.000 -0.084 0.000 0.842 68 D CB 0.379 41.141 40.800 -0.065 0.000 0.957 68 D HN 0.117 8.391 8.370 -0.092 0.040 0.484 69 A N -1.630 121.098 122.820 -0.153 0.000 2.301 69 A HA 0.112 4.352 4.320 -0.133 0.000 0.287 69 A C -2.020 175.412 177.584 -0.253 0.000 1.274 69 A CA -0.673 51.254 52.037 -0.183 0.000 0.865 69 A CB 2.040 20.915 19.000 -0.208 0.000 1.324 69 A HN -0.127 7.783 8.150 -0.163 0.142 0.508 70 N N -2.574 115.963 118.700 -0.270 0.000 3.038 70 N HA 0.097 4.610 4.740 -0.378 0.000 0.307 70 N C -0.421 174.870 175.510 -0.364 0.000 1.441 70 N CA -0.421 52.452 53.050 -0.294 0.000 0.772 70 N CB 3.084 41.504 38.487 -0.111 0.000 1.651 70 N HN -0.060 8.188 8.380 -0.220 0.000 0.593 71 W N -0.137 121.119 121.300 -0.073 0.000 2.644 71 W HA 0.034 4.683 4.660 -0.019 0.000 0.279 71 W C 0.907 177.427 176.519 0.002 0.000 1.164 71 W CA 2.438 59.765 57.345 -0.031 0.000 1.457 71 W CB 0.792 30.238 29.460 -0.024 0.000 1.087 71 W HN 0.322 8.519 8.180 0.028 0.000 0.573 72 E N -1.295 119.052 120.200 0.245 0.000 2.273 72 E HA -0.223 4.223 4.350 0.160 0.000 0.198 72 E C 0.763 177.428 176.600 0.109 0.000 1.002 72 E CA 2.791 59.283 56.400 0.153 0.000 0.828 72 E CB -0.904 28.859 29.700 0.105 0.000 0.747 72 E HN 0.036 8.535 8.360 0.232 0.000 0.491 73 T N -3.600 111.004 114.554 0.082 0.000 2.939 73 T HA -0.142 4.235 4.350 0.046 0.000 0.254 73 T C 0.512 175.251 174.700 0.067 0.000 1.041 73 T CA 2.161 64.289 62.100 0.048 0.000 1.142 73 T CB 0.118 68.987 68.868 0.002 0.000 0.874 73 T HN -0.415 7.815 8.240 0.075 0.054 0.452 74 V N 1.448 121.417 119.914 0.092 0.000 2.488 74 V HA -0.272 3.898 4.120 0.083 0.000 0.246 74 V C 1.252 177.465 176.094 0.198 0.000 1.046 74 V CA 3.280 65.657 62.300 0.129 0.000 1.053 74 V CB 0.219 32.110 31.823 0.114 0.000 0.679 74 V HN -0.597 7.566 8.190 0.085 0.078 0.458 75 L N 0.748 122.123 121.223 0.253 0.000 1.978 75 L HA -0.290 4.190 4.340 0.233 0.000 0.218 75 L C -1.240 175.714 176.870 0.140 0.000 1.075 75 L CA 6.276 61.241 54.840 0.208 0.000 0.767 75 L CB -3.031 39.134 42.059 0.177 0.000 0.890 75 L HN 0.914 9.195 8.230 0.292 0.125 0.434 76 P HA -0.306 4.157 4.420 0.071 0.000 0.218 76 P C 1.756 179.100 177.300 0.073 0.000 1.150 76 P CA 2.812 65.959 63.100 0.078 0.000 0.841 76 P CB -0.657 31.080 31.700 0.063 0.000 0.784 77 K N -2.608 117.842 120.400 0.084 0.000 2.098 77 K HA -0.093 4.258 4.320 0.051 0.000 0.203 77 K C 2.459 179.107 176.600 0.079 0.000 1.051 77 K CA 2.363 58.692 56.287 0.070 0.000 0.957 77 K CB -0.182 32.359 32.500 0.068 0.000 0.738 77 K HN -0.470 7.698 8.250 0.098 0.141 0.447 78 V N 0.558 120.549 119.914 0.128 0.000 2.295 78 V HA -0.586 3.615 4.120 0.135 0.000 0.246 78 V C 2.008 178.211 176.094 0.181 0.000 1.049 78 V CA 4.450 66.853 62.300 0.171 0.000 1.024 78 V CB -0.070 31.901 31.823 0.246 0.000 0.648 78 V HN -0.145 8.049 8.190 0.147 0.084 0.447 79 E N -0.178 120.119 120.200 0.162 0.000 2.097 79 E HA -0.410 4.084 4.350 0.241 0.000 0.196 79 E C 1.282 177.938 176.600 0.092 0.000 1.000 79 E CA 2.685 59.180 56.400 0.158 0.000 0.804 79 E CB -0.124 29.635 29.700 0.098 0.000 0.740 79 E HN 0.081 8.525 8.360 0.141 0.000 0.454 80 A N -2.415 120.425 122.820 0.033 0.000 1.978 80 A HA -0.229 4.220 4.320 -0.022 -0.142 0.220 80 A C 2.314 179.822 177.584 -0.127 0.000 1.170 80 A CA 2.665 54.686 52.037 -0.027 0.000 0.636 80 A CB -0.160 18.834 19.000 -0.011 0.000 0.810 80 A HN -0.224 7.863 8.150 0.049 0.093 0.448 81 V N -0.993 118.803 119.914 -0.196 0.000 2.214 81 V HA -0.421 3.505 4.120 -0.323 0.000 0.245 81 V C 1.085 176.786 176.094 -0.655 0.000 1.047 81 V CA 3.477 65.487 62.300 -0.484 0.000 0.998 81 V CB 0.054 31.397 31.823 -0.800 0.000 0.633 81 V HN -0.456 7.528 8.190 -0.108 0.141 0.446 82 F N -5.484 114.412 119.950 -0.090 0.000 2.697 82 F HA -0.100 4.320 4.527 -0.178 0.000 0.297 82 F C -0.970 174.753 175.800 -0.128 0.000 1.203 82 F CA 0.031 57.959 58.000 -0.120 0.000 1.421 82 F CB -1.209 37.758 39.000 -0.055 0.000 1.033 82 F HN -0.842 7.191 8.300 -0.445 0.000 0.512 83 E N -0.759 119.399 120.200 -0.071 0.000 2.712 83 E HA 0.146 4.467 4.350 -0.047 0.000 0.372 83 E C -1.632 174.906 176.600 -0.103 0.000 1.058 83 E CA 0.368 56.737 56.400 -0.052 0.000 0.747 83 E CB 0.953 30.662 29.700 0.015 0.000 1.596 83 E HN -0.673 7.347 8.360 -0.183 0.229 0.380 84 L N -2.166 118.967 121.223 -0.150 0.000 3.766 84 L HA 0.323 4.623 4.340 -0.066 0.000 0.370 84 L C -0.856 175.962 176.870 -0.087 0.000 1.320 84 L CA -0.202 54.564 54.840 -0.124 0.000 1.098 84 L CB -0.537 41.411 42.059 -0.185 0.000 1.405 84 L HN -0.036 8.092 8.230 -0.171 0.000 0.608 85 E N -0.345 119.804 120.200 -0.085 0.000 7.527 85 E HA -0.339 3.952 4.350 -0.098 0.000 0.372 85 E C -1.649 174.885 176.600 -0.111 0.000 0.613 85 E CA 0.900 57.257 56.400 -0.071 0.000 1.157 85 E CB -0.255 29.479 29.700 0.058 0.000 0.937 85 E HN -0.248 8.056 8.360 -0.093 0.000 0.262 86 H N 5.559 124.385 119.070 -0.407 0.000 2.541 86 H HA 0.402 4.820 4.556 -0.230 0.000 0.316 86 H C -1.188 173.757 175.328 -0.638 0.000 1.043 86 H CA -0.797 55.029 56.048 -0.371 0.000 1.232 86 H CB -0.272 29.345 29.762 -0.242 0.000 1.406 86 H HN 0.124 8.226 8.280 -0.297 0.000 0.469 87 H N 5.475 124.634 119.070 0.148 0.000 2.928 87 H HA 0.081 4.501 4.556 -0.226 0.000 0.285 87 H C -1.006 174.248 175.328 -0.125 0.000 1.438 87 H CA -0.382 55.591 56.048 -0.124 0.000 1.176 87 H CB 1.899 31.596 29.762 -0.109 0.000 1.864 87 H HN 0.358 8.797 8.280 0.265 0.000 0.567 88 H N 1.594 120.618 119.070 -0.078 0.000 2.340 88 H HA 0.308 4.809 4.556 -0.093 0.000 0.233 88 H C -0.744 174.572 175.328 -0.021 0.000 1.435 88 H CA -1.034 54.969 56.048 -0.076 0.000 1.389 88 H CB -0.868 28.895 29.762 0.000 0.000 1.491 88 H HN 0.314 8.689 8.280 0.160 0.000 0.518 89 H N 3.022 122.120 119.070 0.047 0.000 3.192 89 H HA -0.201 4.374 4.556 0.031 0.000 0.295 89 H C -0.352 174.941 175.328 -0.058 0.000 0.943 89 H CA 0.973 57.025 56.048 0.007 0.000 1.416 89 H CB 0.434 30.222 29.762 0.044 0.000 1.434 89 H HN 0.372 8.069 8.280 -0.971 0.000 0.565 90 H N 2.814 121.884 119.070 0.000 0.000 2.721 90 H HA 0.050 4.579 4.556 -0.045 0.000 0.184 90 H C -0.851 174.545 175.328 0.113 0.000 0.894 90 H CA 0.180 56.212 56.048 -0.027 0.000 0.856 90 H CB 1.067 30.761 29.762 -0.113 0.000 0.988 90 H HN 0.199 8.580 8.280 0.169 0.000 0.520 91 H N 0.000 119.011 119.070 -0.098 0.000 2.539 91 H HA 0.000 4.524 4.556 -0.053 0.000 0.296 91 H CA 0.000 55.967 56.048 -0.135 0.000 1.023 91 H CB 0.000 29.676 29.762 -0.143 0.000 1.292 91 H HN 0.000 8.363 8.280 0.138 0.000 0.496