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 1rq8_10_A DATA FIRST_RESID 1 DATA SEQUENCE MLTGKQKRYL RSLAHNIDPI FQIGKGGINE NMIKQIDDTL ENRELIKVHV DATA SEQUENCE LQNNFDDKKE LAETLSEATR SELVQVIGSM IVIYRESKEN KEIELP 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 4.510 4.480 0.050 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 L N 0.760 122.064 121.223 0.135 0.000 2.326 2 L HA 0.053 4.480 4.340 0.146 0.000 0.278 2 L C -1.378 175.541 176.870 0.082 0.000 1.092 2 L CA -0.149 54.781 54.840 0.150 0.000 0.810 2 L CB 0.966 43.169 42.059 0.240 0.000 1.153 2 L HN -0.168 8.216 8.230 0.122 -0.081 0.439 3 T N 5.017 119.604 114.554 0.053 0.000 2.940 3 T HA 0.231 4.604 4.350 0.039 0.000 0.288 3 T C 1.033 175.752 174.700 0.032 0.000 1.045 3 T CA -2.171 59.951 62.100 0.036 0.000 1.018 3 T CB 3.005 71.886 68.868 0.022 0.000 1.151 3 T HN -0.190 8.201 8.240 0.045 -0.124 0.529 4 G N 2.196 111.015 108.800 0.031 0.000 2.574 4 G HA2 -0.361 3.622 3.960 0.039 0.000 0.220 4 G HA3 -0.361 3.617 3.960 0.031 0.000 0.220 4 G C 1.078 176.001 174.900 0.037 0.000 1.173 4 G CA 2.790 47.910 45.100 0.034 0.000 0.772 4 G HN 0.343 8.650 8.290 0.028 0.000 0.585 5 K N 0.230 120.645 120.400 0.025 0.000 2.009 5 K HA -0.361 3.993 4.320 0.056 0.000 0.210 5 K C 2.336 178.945 176.600 0.014 0.000 1.049 5 K CA 3.269 59.571 56.287 0.025 0.000 0.929 5 K CB -0.382 32.112 32.500 -0.010 0.000 0.714 5 K HN 0.096 8.356 8.250 0.018 0.000 0.440 6 Q N -2.424 117.360 119.800 -0.026 0.000 2.096 6 Q HA -0.353 3.981 4.340 -0.147 -0.083 0.204 6 Q C 2.289 178.280 176.000 -0.015 0.000 0.982 6 Q CA 3.494 59.254 55.803 -0.071 0.000 0.850 6 Q CB -0.411 28.293 28.738 -0.058 0.000 0.901 6 Q HN 0.081 8.339 8.270 -0.019 0.000 0.422 7 K N -0.489 119.926 120.400 0.025 0.000 2.103 7 K HA -0.442 3.903 4.320 0.041 0.000 0.207 7 K C 2.131 178.776 176.600 0.075 0.000 1.048 7 K CA 3.500 59.816 56.287 0.049 0.000 0.930 7 K CB -0.226 32.307 32.500 0.055 0.000 0.716 7 K HN 0.463 8.546 8.250 0.028 0.184 0.444 8 R N -0.820 119.741 120.500 0.102 0.000 2.097 8 R HA -0.388 3.992 4.340 0.066 0.000 0.236 8 R C 2.621 178.998 176.300 0.128 0.000 1.135 8 R CA 3.548 59.718 56.100 0.117 0.000 0.934 8 R CB -0.336 30.066 30.300 0.170 0.000 0.846 8 R HN -0.169 8.054 8.270 0.091 0.102 0.431 9 Y N -1.838 118.434 120.300 -0.047 0.000 2.114 9 Y HA -0.260 4.264 4.550 -0.044 0.000 0.284 9 Y C 2.807 178.673 175.900 -0.057 0.000 1.143 9 Y CA 3.511 61.578 58.100 -0.056 0.000 1.135 9 Y CB -0.074 38.340 38.460 -0.077 0.000 0.980 9 Y HN -0.848 7.728 8.280 0.494 0.000 0.499 10 L N -2.202 119.080 121.223 0.098 0.000 2.072 10 L HA -0.425 3.926 4.340 0.018 0.000 0.205 10 L C 1.769 178.668 176.870 0.049 0.000 1.079 10 L CA 2.659 57.511 54.840 0.019 0.000 0.752 10 L CB -0.002 42.004 42.059 -0.089 0.000 0.906 10 L HN -0.307 7.984 8.230 0.102 0.000 0.436 11 R N -1.187 119.349 120.500 0.060 0.000 2.139 11 R HA -0.402 3.990 4.340 0.087 0.000 0.243 11 R C 2.128 178.493 176.300 0.108 0.000 1.145 11 R CA 3.093 59.242 56.100 0.081 0.000 0.976 11 R CB -0.506 29.838 30.300 0.073 0.000 0.866 11 R HN 0.611 8.782 8.270 0.059 0.134 0.449 12 S N -2.809 112.925 115.700 0.056 0.000 2.436 12 S HA -0.127 4.373 4.470 0.050 0.000 0.228 12 S C 2.160 176.802 174.600 0.069 0.000 1.014 12 S CA 2.262 60.478 58.200 0.027 0.000 0.950 12 S CB -0.108 63.041 63.200 -0.086 0.000 0.784 12 S HN -0.699 7.613 8.310 0.029 0.016 0.504 13 L N 2.209 123.463 121.223 0.052 0.000 2.017 13 L HA -0.313 4.047 4.340 0.033 0.000 0.208 13 L C 1.662 178.581 176.870 0.081 0.000 1.073 13 L CA 2.860 57.731 54.840 0.051 0.000 0.745 13 L CB -0.617 41.465 42.059 0.038 0.000 0.894 13 L HN -0.608 7.504 8.230 0.040 0.142 0.432 14 A N -2.715 120.156 122.820 0.085 0.000 1.971 14 A HA -0.461 3.875 4.320 0.026 0.000 0.222 14 A C 2.275 179.879 177.584 0.034 0.000 1.182 14 A CA 2.906 54.972 52.037 0.048 0.000 0.649 14 A CB -0.896 18.128 19.000 0.041 0.000 0.818 14 A HN -0.306 7.896 8.150 0.086 0.000 0.458 15 H N -2.454 116.614 119.070 -0.004 0.000 2.353 15 H HA -0.289 4.265 4.556 -0.004 0.000 0.298 15 H C 1.757 177.078 175.328 -0.013 0.000 1.103 15 H CA 3.534 59.578 56.048 -0.007 0.000 1.293 15 H CB -0.005 29.750 29.762 -0.010 0.000 1.372 15 H HN -0.546 7.890 8.280 0.301 0.025 0.501 16 N N -3.208 115.557 118.700 0.109 0.000 2.463 16 N HA -0.085 4.682 4.740 0.045 0.000 0.181 16 N C -0.389 175.128 175.510 0.012 0.000 1.078 16 N CA 0.361 53.439 53.050 0.047 0.000 0.902 16 N CB 0.764 39.273 38.487 0.036 0.000 0.970 16 N HN -0.341 8.110 8.380 0.127 0.005 0.451 17 I N -2.045 118.527 120.570 0.004 0.000 2.970 17 I HA -0.121 4.036 4.170 -0.022 0.000 0.310 17 I C -1.785 174.305 176.117 -0.046 0.000 1.010 17 I CA -0.446 60.841 61.300 -0.022 0.000 1.228 17 I CB 1.311 39.299 38.000 -0.020 0.000 1.433 17 I HN -0.797 7.246 8.210 0.019 0.178 0.573 18 D N -0.187 120.175 120.400 -0.064 0.000 2.228 18 D HA 0.412 5.010 4.640 -0.071 0.000 0.247 18 D C -1.918 174.317 176.300 -0.109 0.000 0.995 18 D CA -2.246 51.707 54.000 -0.078 0.000 0.903 18 D CB 1.916 42.673 40.800 -0.072 0.000 1.205 18 D HN 0.006 8.336 8.370 -0.067 0.000 0.459 19 P HA -0.137 4.294 4.420 -0.097 -0.069 0.257 19 P C -1.004 176.194 177.300 -0.169 0.000 1.269 19 P CA 0.029 63.071 63.100 -0.097 0.000 1.122 19 P CB -0.149 31.531 31.700 -0.034 0.000 1.285 20 I N 3.182 123.545 120.570 -0.346 0.000 2.052 20 I HA -0.329 3.650 4.170 -0.318 0.000 0.235 20 I C -1.055 174.811 176.117 -0.419 0.000 1.046 20 I CA 2.001 62.986 61.300 -0.525 0.000 1.308 20 I CB 0.714 38.144 38.000 -0.952 0.000 1.031 20 I HN -0.232 7.763 8.210 -0.359 0.000 0.395 21 F N -4.255 115.705 119.950 0.016 0.000 2.541 21 F HA 0.283 4.820 4.527 0.016 0.000 0.331 21 F C -1.712 174.103 175.800 0.026 0.000 1.057 21 F CA -2.586 55.423 58.000 0.016 0.000 0.975 21 F CB 0.950 39.954 39.000 0.006 0.000 1.246 21 F HN -0.878 6.602 8.300 -1.366 0.000 0.484 22 Q N -2.330 117.625 119.800 0.257 0.000 2.377 22 Q HA 0.236 4.766 4.340 0.175 -0.085 0.271 22 Q C -1.357 174.693 176.000 0.084 0.000 1.077 22 Q CA -1.164 54.738 55.803 0.165 0.000 0.820 22 Q CB 3.520 32.356 28.738 0.162 0.000 1.347 22 Q HN 0.089 8.498 8.270 0.232 0.000 0.444 23 I N 1.500 122.078 120.570 0.013 0.000 2.499 23 I HA 0.126 4.285 4.170 -0.019 0.000 0.296 23 I C 0.316 176.405 176.117 -0.046 0.000 0.992 23 I CA -2.031 59.251 61.300 -0.030 0.000 1.297 23 I CB 2.248 40.214 38.000 -0.057 0.000 1.410 23 I HN 0.015 8.215 8.210 -0.016 0.000 0.507 24 G N 3.919 112.698 108.800 -0.034 0.000 2.631 24 G HA2 -0.098 3.851 3.960 -0.019 0.000 0.271 24 G HA3 -0.098 3.849 3.960 -0.022 0.000 0.271 24 G C -0.533 174.338 174.900 -0.048 0.000 1.302 24 G CA 0.325 45.407 45.100 -0.029 0.000 1.002 24 G HN 0.240 8.511 8.290 -0.031 0.000 0.519 25 K N -0.655 119.723 120.400 -0.036 0.000 2.242 25 K HA 0.049 4.394 4.320 -0.061 -0.061 0.200 25 K C 2.692 179.274 176.600 -0.030 0.000 1.050 25 K CA 1.818 58.080 56.287 -0.041 0.000 0.981 25 K CB 0.168 32.653 32.500 -0.025 0.000 0.795 25 K HN 0.249 8.485 8.250 -0.023 0.000 0.477 26 G N -0.716 108.071 108.800 -0.022 0.000 2.485 26 G HA2 -0.227 3.724 3.960 -0.014 0.000 0.221 26 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.221 26 G C -0.485 174.402 174.900 -0.022 0.000 1.115 26 G CA 1.019 46.108 45.100 -0.018 0.000 0.751 26 G HN 0.131 8.409 8.290 -0.020 0.000 0.567 27 G N -2.789 105.993 108.800 -0.030 0.000 2.356 27 G HA2 -0.194 3.918 3.960 -0.036 0.000 0.266 27 G HA3 -0.194 3.750 3.960 -0.027 0.000 0.266 27 G C -2.320 172.558 174.900 -0.038 0.000 1.312 27 G CA -0.703 44.377 45.100 -0.032 0.000 0.922 27 G HN -0.642 7.599 8.290 -0.032 0.029 0.480 28 I N 1.422 121.969 120.570 -0.037 0.000 2.337 28 I HA -0.051 4.091 4.170 -0.048 0.000 0.291 28 I C -1.393 174.700 176.117 -0.040 0.000 1.046 28 I CA 0.220 61.495 61.300 -0.043 0.000 1.324 28 I CB -0.410 37.563 38.000 -0.044 0.000 1.409 28 I HN 0.164 8.354 8.210 -0.033 0.000 0.494 29 N N 7.279 125.955 118.700 -0.041 0.000 2.405 29 N HA 0.176 4.896 4.740 -0.032 0.000 0.299 29 N C 0.329 175.812 175.510 -0.044 0.000 1.075 29 N CA -0.802 52.226 53.050 -0.036 0.000 0.884 29 N CB 2.757 41.227 38.487 -0.029 0.000 1.194 29 N HN 0.016 8.371 8.380 -0.043 0.000 0.491 30 E N 5.099 125.274 120.200 -0.041 0.000 2.209 30 E HA -0.405 3.909 4.350 -0.059 0.000 0.196 30 E C 1.087 177.658 176.600 -0.048 0.000 0.993 30 E CA 3.459 59.830 56.400 -0.048 0.000 0.819 30 E CB -0.046 29.631 29.700 -0.038 0.000 0.745 30 E HN 0.671 9.010 8.360 -0.035 0.000 0.477 31 N N -0.936 117.742 118.700 -0.036 0.000 2.137 31 N HA -0.323 4.401 4.740 -0.026 0.000 0.190 31 N C 2.126 177.614 175.510 -0.037 0.000 1.017 31 N CA 3.036 56.068 53.050 -0.029 0.000 0.859 31 N CB -0.059 38.417 38.487 -0.019 0.000 1.002 31 N HN 0.038 8.373 8.380 -0.032 0.026 0.428 32 M N -1.206 118.365 119.600 -0.049 0.000 2.160 32 M HA -0.150 4.306 4.480 -0.040 0.000 0.264 32 M C 1.828 178.051 176.300 -0.129 0.000 1.073 32 M CA 1.976 57.236 55.300 -0.067 0.000 1.142 32 M CB -0.396 32.167 32.600 -0.061 0.000 1.358 32 M HN -0.145 7.990 8.290 -0.047 0.127 0.422 33 I N 0.626 121.117 120.570 -0.132 0.000 2.335 33 I HA -0.628 3.394 4.170 -0.246 0.000 0.251 33 I C 2.224 178.256 176.117 -0.141 0.000 1.129 33 I CA 4.179 65.378 61.300 -0.168 0.000 1.402 33 I CB -0.922 37.006 38.000 -0.120 0.000 1.069 33 I HN -0.374 7.726 8.210 -0.102 0.050 0.424 34 K N -1.267 119.078 120.400 -0.093 0.000 1.991 34 K HA -0.429 3.855 4.320 -0.061 0.000 0.212 34 K C 2.465 179.026 176.600 -0.064 0.000 1.049 34 K CA 3.719 59.968 56.287 -0.065 0.000 0.932 34 K CB -0.725 31.750 32.500 -0.041 0.000 0.717 34 K HN 0.555 8.624 8.250 -0.080 0.133 0.441 35 Q N -0.982 118.784 119.800 -0.056 0.000 2.016 35 Q HA -0.251 4.094 4.340 0.007 0.000 0.200 35 Q C 3.104 179.064 176.000 -0.066 0.000 0.978 35 Q CA 3.154 58.947 55.803 -0.017 0.000 0.833 35 Q CB 0.110 28.862 28.738 0.023 0.000 0.895 35 Q HN -0.888 7.349 8.270 -0.055 0.000 0.427 36 I N 0.423 120.833 120.570 -0.266 0.000 2.315 36 I HA -0.606 2.763 4.170 -1.334 0.000 0.251 36 I C 1.570 177.411 176.117 -0.460 0.000 1.125 36 I CA 3.673 64.472 61.300 -0.835 0.000 1.392 36 I CB -0.440 36.953 38.000 -1.012 0.000 1.065 36 I HN 0.856 8.809 8.210 -0.228 0.120 0.424 37 D N 0.876 121.132 120.400 -0.241 0.000 2.087 37 D HA -0.442 4.108 4.640 -0.150 0.000 0.192 37 D C 1.495 177.762 176.300 -0.054 0.000 0.993 37 D CA 4.154 58.074 54.000 -0.134 0.000 0.828 37 D CB -0.059 40.684 40.800 -0.095 0.000 0.968 37 D HN 0.302 8.309 8.370 -0.213 0.236 0.448 38 D N -1.681 118.707 120.400 -0.020 0.000 2.117 38 D HA -0.268 4.380 4.640 0.013 0.000 0.198 38 D C 1.956 178.303 176.300 0.079 0.000 0.982 38 D CA 3.190 57.204 54.000 0.023 0.000 0.828 38 D CB 0.292 41.106 40.800 0.024 0.000 0.967 38 D HN -0.751 7.600 8.370 -0.032 0.000 0.464 39 T N 1.696 116.339 114.554 0.148 0.000 2.746 39 T HA -0.305 4.162 4.350 0.196 0.000 0.267 39 T C 1.888 176.821 174.700 0.388 0.000 1.039 39 T CA 4.528 66.812 62.100 0.308 0.000 1.142 39 T CB 0.012 69.226 68.868 0.577 0.000 0.866 39 T HN -0.097 8.209 8.240 0.111 0.000 0.444 40 L N -3.025 118.408 121.223 0.351 0.000 2.599 40 L HA -0.053 4.527 4.340 0.400 0.000 0.230 40 L C -0.714 176.213 176.870 0.095 0.000 1.141 40 L CA 1.388 56.388 54.840 0.266 0.000 0.877 40 L CB 0.048 42.149 42.059 0.070 0.000 1.009 40 L HN 0.406 8.603 8.230 0.160 0.129 0.447 41 E N -3.568 116.669 120.200 0.063 0.000 2.498 41 E HA -0.087 4.262 4.350 -0.002 0.000 0.203 41 E C 0.637 177.254 176.600 0.028 0.000 1.013 41 E CA 0.455 56.866 56.400 0.019 0.000 0.927 41 E CB 0.475 30.175 29.700 0.001 0.000 1.012 41 E HN -0.514 7.688 8.360 0.080 0.207 0.482 42 N N -0.943 117.788 118.700 0.052 0.000 2.564 42 N HA 0.037 4.795 4.740 0.030 0.000 0.202 42 N C 0.166 175.703 175.510 0.045 0.000 1.052 42 N CA 1.523 54.599 53.050 0.042 0.000 0.872 42 N CB 1.328 39.842 38.487 0.046 0.000 1.303 42 N HN -0.442 7.937 8.380 0.080 0.049 0.440 43 R N -0.718 119.817 120.500 0.059 0.000 1.575 43 R HA -0.031 4.335 4.340 0.043 0.000 0.094 43 R C -0.209 176.134 176.300 0.071 0.000 0.590 43 R CA 0.591 56.722 56.100 0.053 0.000 1.957 43 R CB 0.866 31.190 30.300 0.040 0.000 0.778 43 R HN -0.722 7.596 8.270 0.079 0.000 0.730 44 E N -5.765 114.490 120.200 0.092 0.000 3.823 44 E HA -0.076 4.355 4.350 0.136 0.000 0.225 44 E C -0.945 175.781 176.600 0.210 0.000 1.257 44 E CA 0.266 56.761 56.400 0.158 0.000 1.684 44 E CB 0.921 30.727 29.700 0.177 0.000 1.550 44 E HN -0.126 8.279 8.360 0.075 0.000 0.709 45 L N 1.939 123.256 121.223 0.157 0.000 2.296 45 L HA 0.450 5.071 4.340 0.211 -0.154 0.286 45 L C -1.255 175.651 176.870 0.061 0.000 1.023 45 L CA -0.763 54.163 54.840 0.144 0.000 0.812 45 L CB 2.159 44.282 42.059 0.106 0.000 1.223 45 L HN -0.557 7.740 8.230 0.112 0.000 0.421 46 I N 3.640 124.251 120.570 0.069 0.000 2.447 46 I HA 0.354 4.422 4.170 -0.170 0.000 0.287 46 I C -1.473 174.630 176.117 -0.024 0.000 1.023 46 I CA -1.414 59.846 61.300 -0.066 0.000 1.083 46 I CB 2.393 40.372 38.000 -0.035 0.000 1.245 46 I HN 0.156 8.445 8.210 0.131 0.000 0.434 47 K N 6.444 126.783 120.400 -0.102 0.000 2.205 47 K HA 0.532 5.098 4.320 0.017 -0.236 0.279 47 K C -1.304 175.285 176.600 -0.018 0.000 1.027 47 K CA -0.873 55.394 56.287 -0.034 0.000 0.932 47 K CB 1.589 34.054 32.500 -0.059 0.000 1.032 47 K HN 0.139 8.289 8.250 -0.167 0.000 0.466 48 V N 1.955 121.921 119.914 0.086 0.000 2.487 48 V HA 0.455 4.894 4.120 0.176 -0.213 0.298 48 V C -0.572 175.599 176.094 0.128 0.000 1.028 48 V CA -2.787 59.614 62.300 0.169 0.000 0.860 48 V CB 2.501 34.487 31.823 0.272 0.000 0.991 48 V HN 0.373 8.579 8.190 0.081 0.032 0.427 49 H N 8.992 128.075 119.070 0.022 0.000 2.911 49 H HA 0.354 5.112 4.556 -0.046 -0.230 0.273 49 H C -0.545 174.775 175.328 -0.013 0.000 1.157 49 H CA -2.008 54.029 56.048 -0.018 0.000 1.402 49 H CB 0.639 30.388 29.762 -0.022 0.000 1.463 49 H HN -0.137 8.274 8.280 0.218 0.000 0.475 50 V N 8.884 128.598 119.914 -0.334 0.000 2.583 50 V HA -0.172 3.819 4.120 -0.215 0.000 0.287 50 V C -0.927 174.875 176.094 -0.485 0.000 1.051 50 V CA 0.717 62.829 62.300 -0.313 0.000 1.010 50 V CB 0.829 32.539 31.823 -0.187 0.000 0.988 50 V HN -0.036 8.023 8.190 -0.220 0.000 0.478 51 L N 5.295 126.321 121.223 -0.329 0.000 2.737 51 L HA 0.036 4.170 4.340 -0.344 0.000 0.236 51 L C 0.874 177.658 176.870 -0.144 0.000 1.219 51 L CA -0.865 53.823 54.840 -0.254 0.000 1.021 51 L CB -1.307 40.666 42.059 -0.143 0.000 1.291 51 L HN 0.218 8.312 8.230 -0.227 0.000 0.470 52 Q N -0.074 119.640 119.800 -0.144 0.000 2.488 52 Q HA -0.202 4.102 4.340 -0.059 0.000 0.211 52 Q C 0.508 176.477 176.000 -0.052 0.000 0.967 52 Q CA 1.025 56.779 55.803 -0.081 0.000 0.926 52 Q CB -0.134 28.556 28.738 -0.079 0.000 0.992 52 Q HN 0.021 8.075 8.270 -0.190 0.102 0.506 53 N N -1.261 117.399 118.700 -0.067 0.000 3.078 53 N HA -0.509 4.237 4.740 0.010 0.000 0.221 53 N C -0.171 175.376 175.510 0.063 0.000 0.163 53 N CA 3.053 56.105 53.050 0.004 0.000 3.866 53 N CB -1.379 37.123 38.487 0.026 0.000 1.005 53 N HN -0.090 8.146 8.380 -0.121 0.072 0.246 54 N N -0.020 118.725 118.700 0.076 0.000 2.407 54 N HA -0.184 4.697 4.740 0.236 0.000 0.250 54 N C 0.708 176.323 175.510 0.175 0.000 1.236 54 N CA 1.031 54.177 53.050 0.159 0.000 0.879 54 N CB 0.470 39.011 38.487 0.091 0.000 1.088 54 N HN 0.079 8.438 8.380 0.042 0.046 0.450 55 F N 2.340 122.292 119.950 0.003 0.000 2.074 55 F HA -0.324 4.206 4.527 0.005 0.000 0.293 55 F C 1.055 176.857 175.800 0.004 0.000 1.116 55 F CA 4.095 62.098 58.000 0.005 0.000 1.212 55 F CB -0.187 38.819 39.000 0.010 0.000 0.998 55 F HN 0.376 9.038 8.300 0.603 0.000 0.471 56 D N -2.366 118.162 120.400 0.214 0.000 2.265 56 D HA -0.243 4.459 4.640 0.104 0.000 0.208 56 D C 1.848 178.184 176.300 0.059 0.000 0.977 56 D CA 3.566 57.631 54.000 0.109 0.000 0.871 56 D CB -1.082 39.770 40.800 0.087 0.000 0.925 56 D HN 0.311 8.832 8.370 0.252 0.000 0.485 57 D N -0.928 119.503 120.400 0.053 0.000 2.249 57 D HA -0.074 4.575 4.640 0.016 0.000 0.205 57 D C 1.751 178.043 176.300 -0.014 0.000 0.962 57 D CA 2.228 56.237 54.000 0.016 0.000 0.860 57 D CB -0.481 40.330 40.800 0.017 0.000 0.955 57 D HN 0.320 8.593 8.370 0.083 0.147 0.505 58 K N 0.083 120.460 120.400 -0.038 0.000 2.026 58 K HA -0.414 3.852 4.320 -0.089 0.000 0.208 58 K C 1.892 178.465 176.600 -0.046 0.000 1.048 58 K CA 3.815 60.053 56.287 -0.081 0.000 0.929 58 K CB -0.051 32.350 32.500 -0.165 0.000 0.713 58 K HN -0.142 7.951 8.250 -0.025 0.142 0.439 59 K N -1.013 119.375 120.400 -0.020 0.000 2.032 59 K HA -0.404 3.913 4.320 -0.004 0.000 0.209 59 K C 1.801 178.401 176.600 -0.001 0.000 1.048 59 K CA 3.297 59.584 56.287 -0.001 0.000 0.927 59 K CB -0.285 32.228 32.500 0.021 0.000 0.712 59 K HN -0.714 7.530 8.250 -0.009 0.000 0.441 60 E N -0.787 119.414 120.200 0.001 0.000 2.097 60 E HA -0.336 4.015 4.350 0.003 0.000 0.196 60 E C 2.480 179.074 176.600 -0.010 0.000 1.000 60 E CA 2.896 59.295 56.400 -0.001 0.000 0.804 60 E CB -0.184 29.516 29.700 0.000 0.000 0.740 60 E HN -0.890 7.472 8.360 0.005 0.000 0.454 61 L N -1.148 120.064 121.223 -0.020 0.000 2.013 61 L HA -0.386 3.938 4.340 -0.026 0.000 0.212 61 L C 1.872 178.728 176.870 -0.023 0.000 1.073 61 L CA 3.878 58.702 54.840 -0.027 0.000 0.753 61 L CB -0.269 41.765 42.059 -0.041 0.000 0.890 61 L HN -0.509 7.706 8.230 -0.022 0.001 0.432 62 A N -3.155 119.655 122.820 -0.017 0.000 2.032 62 A HA -0.416 3.898 4.320 -0.010 0.000 0.221 62 A C 2.178 179.758 177.584 -0.006 0.000 1.165 62 A CA 3.312 55.344 52.037 -0.008 0.000 0.645 62 A CB -1.102 17.899 19.000 0.003 0.000 0.807 62 A HN -0.261 7.878 8.150 -0.019 0.000 0.453 63 E N -2.217 117.980 120.200 -0.006 0.000 2.077 63 E HA -0.259 4.091 4.350 0.001 0.000 0.193 63 E C 2.268 178.862 176.600 -0.011 0.000 0.989 63 E CA 3.332 59.729 56.400 -0.004 0.000 0.800 63 E CB -0.299 29.400 29.700 -0.002 0.000 0.746 63 E HN -0.001 8.181 8.360 -0.006 0.174 0.452 64 T N 1.921 116.466 114.554 -0.016 0.000 2.937 64 T HA -0.150 4.188 4.350 -0.020 0.000 0.260 64 T C 2.173 176.854 174.700 -0.031 0.000 1.051 64 T CA 3.530 65.616 62.100 -0.023 0.000 1.141 64 T CB 0.025 68.879 68.868 -0.024 0.000 0.879 64 T HN -0.303 7.820 8.240 -0.016 0.108 0.459 65 L N 1.336 122.538 121.223 -0.034 0.000 2.023 65 L HA -0.331 3.972 4.340 -0.062 0.000 0.205 65 L C 1.436 178.282 176.870 -0.040 0.000 1.073 65 L CA 3.189 58.000 54.840 -0.047 0.000 0.745 65 L CB -0.060 41.972 42.059 -0.045 0.000 0.900 65 L HN 0.781 8.804 8.230 -0.028 0.190 0.435 66 S N -0.690 114.998 115.700 -0.020 0.000 2.365 66 S HA -0.391 4.074 4.470 -0.008 0.000 0.225 66 S C 2.196 176.785 174.600 -0.019 0.000 1.039 66 S CA 3.478 61.672 58.200 -0.011 0.000 1.033 66 S CB -0.107 63.096 63.200 0.005 0.000 0.887 66 S HN 0.366 8.519 8.310 -0.014 0.148 0.447 67 E N -0.150 120.039 120.200 -0.018 0.000 2.106 67 E HA -0.250 4.091 4.350 -0.016 0.000 0.192 67 E C 2.047 178.629 176.600 -0.029 0.000 0.984 67 E CA 2.172 58.561 56.400 -0.020 0.000 0.806 67 E CB -0.343 29.348 29.700 -0.016 0.000 0.750 67 E HN -0.727 7.624 8.360 -0.016 0.000 0.458 68 A N -1.732 121.066 122.820 -0.037 0.000 2.218 68 A HA 0.101 4.396 4.320 -0.041 0.000 0.209 68 A C 0.995 178.542 177.584 -0.061 0.000 1.168 68 A CA 1.971 53.980 52.037 -0.047 0.000 0.804 68 A CB -0.216 18.754 19.000 -0.050 0.000 0.834 68 A HN -0.410 7.621 8.150 -0.037 0.097 0.482 69 T N -6.307 108.209 114.554 -0.063 0.000 3.086 69 T HA 0.042 4.333 4.350 -0.097 0.000 0.250 69 T C 0.017 174.677 174.700 -0.066 0.000 1.074 69 T CA -1.018 61.035 62.100 -0.078 0.000 0.988 69 T CB 0.666 69.487 68.868 -0.080 0.000 0.988 69 T HN -0.146 7.887 8.240 -0.052 0.176 0.530 70 R N -2.002 118.466 120.500 -0.054 0.000 3.758 70 R HA -0.425 3.888 4.340 -0.044 0.000 0.299 70 R C -1.584 174.674 176.300 -0.070 0.000 1.182 70 R CA 1.498 57.565 56.100 -0.055 0.000 0.809 70 R CB -1.547 28.718 30.300 -0.058 0.000 1.249 70 R HN -0.448 7.737 8.270 -0.047 0.057 0.497 71 S N -3.999 111.666 115.700 -0.058 0.000 2.810 71 S HA 0.342 4.782 4.470 -0.127 -0.046 0.315 71 S C -1.465 173.127 174.600 -0.013 0.000 1.138 71 S CA -0.940 57.219 58.200 -0.069 0.000 0.889 71 S CB 3.815 66.983 63.200 -0.054 0.000 1.236 71 S HN -0.753 7.498 8.310 -0.044 0.033 0.548 72 E N 0.860 121.078 120.200 0.031 0.000 2.241 72 E HA 0.322 4.701 4.350 0.048 0.000 0.263 72 E C -1.378 175.285 176.600 0.105 0.000 0.882 72 E CA -1.686 54.758 56.400 0.074 0.000 0.769 72 E CB 3.255 33.019 29.700 0.106 0.000 1.185 72 E HN -0.011 8.366 8.360 0.029 0.000 0.415 73 L N 6.694 127.963 121.223 0.076 0.000 2.638 73 L HA -0.170 4.390 4.340 0.087 -0.167 0.273 73 L C 1.170 178.091 176.870 0.087 0.000 1.147 73 L CA 0.667 55.555 54.840 0.079 0.000 0.941 73 L CB -0.509 41.582 42.059 0.054 0.000 1.251 73 L HN 0.698 8.962 8.230 0.056 0.000 0.479 74 V N 1.139 121.116 119.914 0.104 0.000 2.667 74 V HA -0.257 3.914 4.120 0.085 0.000 0.252 74 V C 0.148 176.286 176.094 0.074 0.000 1.065 74 V CA 1.284 63.638 62.300 0.089 0.000 1.083 74 V CB 0.477 32.355 31.823 0.092 0.000 0.692 74 V HN 0.221 8.484 8.190 0.122 0.000 0.468 75 Q N -5.558 114.285 119.800 0.071 0.000 3.104 75 Q HA 0.089 4.462 4.340 0.056 0.000 0.331 75 Q C -2.791 173.238 176.000 0.047 0.000 0.844 75 Q CA -0.212 55.627 55.803 0.061 0.000 0.870 75 Q CB 4.251 33.032 28.738 0.071 0.000 1.484 75 Q HN -0.491 7.806 8.270 0.076 0.018 0.489 76 V N 0.075 120.011 119.914 0.038 0.000 2.604 76 V HA 0.240 4.510 4.120 0.008 -0.145 0.305 76 V C -1.247 174.845 176.094 -0.003 0.000 1.043 76 V CA -1.392 60.915 62.300 0.012 0.000 0.888 76 V CB 2.782 34.610 31.823 0.009 0.000 0.995 76 V HN 0.309 8.527 8.190 0.047 0.000 0.429 77 I N 6.428 126.974 120.570 -0.040 0.000 2.428 77 I HA 0.133 4.261 4.170 -0.070 0.000 0.279 77 I C -0.546 175.533 176.117 -0.064 0.000 1.040 77 I CA -2.364 58.885 61.300 -0.085 0.000 1.171 77 I CB -0.360 37.535 38.000 -0.175 0.000 1.312 77 I HN 0.758 8.815 8.210 -0.038 0.130 0.470 78 G N 9.161 117.951 108.800 -0.017 0.000 2.193 78 G HA2 -0.363 3.646 3.960 0.081 0.000 0.232 78 G HA3 -0.363 3.627 3.960 0.050 0.000 0.232 78 G C -0.628 174.207 174.900 -0.109 0.000 0.628 78 G CA 0.680 45.782 45.100 0.003 0.000 1.056 78 G HN 0.400 8.703 8.290 0.023 0.000 0.328 79 S N -2.041 113.467 115.700 -0.319 0.000 2.981 79 S HA -0.420 3.780 4.470 -0.450 0.000 0.274 79 S C -0.857 173.714 174.600 -0.049 0.000 1.297 79 S CA 1.438 59.481 58.200 -0.261 0.000 1.266 79 S CB -0.362 62.790 63.200 -0.080 0.000 1.542 79 S HN 0.217 8.233 8.310 -0.490 0.000 0.674 80 M N -1.979 117.593 119.600 -0.047 0.000 2.602 80 M HA 0.607 5.264 4.480 0.047 -0.149 0.312 80 M C -0.909 175.381 176.300 -0.016 0.000 1.181 80 M CA -1.131 54.171 55.300 0.003 0.000 0.910 80 M CB 4.688 37.285 32.600 -0.005 0.000 1.723 80 M HN -0.899 7.141 8.290 -0.082 0.201 0.459 81 I N 0.983 121.562 120.570 0.015 0.000 2.433 81 I HA 0.208 4.384 4.170 0.011 0.000 0.292 81 I C -1.225 174.923 176.117 0.052 0.000 1.001 81 I CA -0.904 60.412 61.300 0.027 0.000 1.119 81 I CB 2.558 40.579 38.000 0.034 0.000 1.289 81 I HN 0.814 9.002 8.210 0.040 0.046 0.438 82 V N 8.206 128.150 119.914 0.051 0.000 2.333 82 V HA 0.163 4.323 4.120 0.067 0.000 0.274 82 V C -1.468 174.686 176.094 0.100 0.000 1.028 82 V CA -0.118 62.224 62.300 0.070 0.000 0.851 82 V CB 0.255 32.113 31.823 0.059 0.000 1.000 82 V HN 1.226 9.320 8.190 0.041 0.120 0.456 83 I N 6.769 127.417 120.570 0.129 0.000 2.689 83 I HA 0.310 4.706 4.170 0.138 -0.143 0.299 83 I C -2.312 173.927 176.117 0.205 0.000 1.059 83 I CA -1.574 59.814 61.300 0.147 0.000 1.055 83 I CB 4.390 42.464 38.000 0.123 0.000 1.243 83 I HN -0.173 8.118 8.210 0.135 0.000 0.425 84 Y N 6.919 127.254 120.300 0.058 0.000 2.356 84 Y HA 0.612 5.367 4.550 0.059 -0.170 0.334 84 Y C -1.558 174.371 175.900 0.048 0.000 0.958 84 Y CA -2.581 55.552 58.100 0.054 0.000 1.196 84 Y CB 2.323 40.810 38.460 0.046 0.000 1.137 84 Y HN 0.243 8.669 8.280 0.244 0.000 0.485 85 R N 9.546 129.818 120.500 -0.380 0.000 2.490 85 R HA 0.038 4.210 4.340 -0.280 0.000 0.280 85 R C -0.536 175.330 176.300 -0.723 0.000 1.077 85 R CA -1.776 54.085 56.100 -0.398 0.000 1.065 85 R CB 0.475 30.679 30.300 -0.160 0.000 1.003 85 R HN -0.393 7.793 8.270 -0.140 0.000 0.470 86 E N 3.951 123.872 120.200 -0.465 0.000 2.533 86 E HA -0.290 3.830 4.350 -0.383 0.000 0.269 86 E C -0.943 175.496 176.600 -0.269 0.000 1.234 86 E CA 0.790 56.978 56.400 -0.353 0.000 1.086 86 E CB 0.245 29.849 29.700 -0.160 0.000 1.016 86 E HN -0.232 7.944 8.360 -0.307 0.000 0.479 87 S N -0.031 115.605 115.700 -0.106 0.000 2.565 87 S HA 0.050 4.511 4.470 -0.015 0.000 0.290 87 S C -0.595 173.997 174.600 -0.013 0.000 1.150 87 S CA -0.162 58.030 58.200 -0.014 0.000 1.058 87 S CB 0.899 64.141 63.200 0.070 0.000 1.032 87 S HN 0.211 8.481 8.310 -0.066 0.000 0.510 88 K N 2.408 122.807 120.400 -0.002 0.000 2.826 88 K HA 0.048 4.365 4.320 -0.004 0.000 0.195 88 K C -0.679 175.926 176.600 0.008 0.000 1.516 88 K CA 0.573 56.859 56.287 -0.003 0.000 1.213 88 K CB 1.194 33.687 32.500 -0.011 0.000 1.762 88 K HN 0.266 8.520 8.250 0.008 0.000 0.583 89 E N 1.567 121.775 120.200 0.013 0.000 2.133 89 E HA 0.035 4.394 4.350 0.014 0.000 0.274 89 E C -0.939 175.676 176.600 0.027 0.000 0.930 89 E CA -0.755 55.656 56.400 0.017 0.000 0.770 89 E CB 0.636 30.346 29.700 0.016 0.000 1.104 89 E HN -0.164 8.204 8.360 0.013 0.000 0.403 90 N N 4.575 123.289 118.700 0.024 0.000 2.349 90 N HA -0.186 4.575 4.740 0.035 0.000 0.296 90 N C -0.211 175.318 175.510 0.032 0.000 1.304 90 N CA 0.751 53.818 53.050 0.029 0.000 1.051 90 N CB -0.482 38.017 38.487 0.021 0.000 1.466 90 N HN 0.445 8.836 8.380 0.019 0.000 0.487 91 K N 3.495 123.921 120.400 0.044 0.000 2.123 91 K HA 0.164 4.506 4.320 0.036 0.000 0.248 91 K C -1.010 175.618 176.600 0.047 0.000 0.969 91 K CA -1.299 55.015 56.287 0.045 0.000 0.882 91 K CB 1.903 34.437 32.500 0.057 0.000 1.080 91 K HN -0.147 8.127 8.250 0.054 0.008 0.441 92 E N 3.394 123.617 120.200 0.039 0.000 1.954 92 E HA -0.118 4.249 4.350 0.028 0.000 0.272 92 E C -1.066 175.558 176.600 0.040 0.000 1.170 92 E CA 0.283 56.704 56.400 0.034 0.000 1.101 92 E CB -0.993 28.724 29.700 0.029 0.000 1.076 92 E HN 0.360 8.742 8.360 0.036 0.000 0.449 93 I N 4.287 124.884 120.570 0.044 0.000 2.328 93 I HA 0.106 4.296 4.170 0.035 0.000 0.287 93 I C -0.415 175.688 176.117 -0.023 0.000 1.012 93 I CA -1.716 59.606 61.300 0.036 0.000 1.195 93 I CB 0.061 38.132 38.000 0.120 0.000 1.350 93 I HN 0.243 8.445 8.210 0.044 0.034 0.464 94 E N 7.807 127.981 120.200 -0.043 0.000 2.212 94 E HA 0.243 4.526 4.350 -0.111 0.000 0.270 94 E C -2.030 174.468 176.600 -0.169 0.000 0.956 94 E CA -0.445 55.906 56.400 -0.083 0.000 0.825 94 E CB 1.969 31.690 29.700 0.035 0.000 1.167 94 E HN 0.141 8.489 8.360 -0.019 0.000 0.400 95 L N -0.515 120.508 121.223 -0.333 0.000 2.208 95 L HA 0.304 4.552 4.340 -0.153 0.000 0.133 95 L C -2.156 174.342 176.870 -0.620 0.000 1.385 95 L CA 0.983 55.615 54.840 -0.347 0.000 1.030 95 L CB -0.144 41.719 42.059 -0.327 0.000 2.075 95 L HN 0.175 8.169 8.230 -0.392 0.000 0.482 96 P HA 0.000 4.234 4.420 -0.311 0.000 0.216 96 P CA 0.000 62.851 63.100 -0.414 0.000 0.800 96 P CB 0.000 31.576 31.700 -0.207 0.000 0.726