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 2gd7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GAMAGDGSEF LQRDFSETYE RYHTESLQNM SKQELIKEYL ELEKCLSRME DATA SEQUENCE DENNRLRLES KRLGGDDARV RELELELDRL RAENLQLLTE NELHRQQERA DATA SEQUENCE PLSKFGD 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N -0.670 122.150 122.820 -0.001 0.000 2.448 2 A HA 0.100 4.419 4.320 -0.002 0.000 0.239 2 A C 1.021 178.605 177.584 0.000 0.000 1.080 2 A CA -0.449 51.587 52.037 -0.001 0.000 0.779 2 A CB 0.730 19.728 19.000 -0.003 0.000 1.026 2 A HN 0.135 8.285 8.150 -0.001 0.000 0.499 3 M N 0.725 120.325 119.600 0.001 0.000 3.102 3 M HA -0.167 4.314 4.480 0.002 0.000 0.269 3 M C -0.023 176.279 176.300 0.003 0.000 1.551 3 M CA 0.833 56.134 55.300 0.002 0.000 1.629 3 M CB -2.676 29.926 32.600 0.002 0.000 1.324 3 M HN 0.299 8.589 8.290 -0.000 0.000 0.509 4 A N 4.734 127.556 122.820 0.004 0.000 1.282 4 A HA -0.490 3.834 4.320 0.006 0.000 0.224 4 A C 1.672 179.259 177.584 0.006 0.000 0.457 4 A CA 1.887 53.928 52.037 0.006 0.000 1.095 4 A CB -1.843 17.162 19.000 0.008 0.000 1.470 4 A HN 0.831 8.956 8.150 0.003 0.027 0.723 5 G N 0.281 109.084 108.800 0.005 0.000 2.934 5 G HA2 -0.494 3.466 3.960 0.001 0.000 0.231 5 G HA3 -0.494 3.465 3.960 -0.001 0.000 0.231 5 G C -0.928 173.976 174.900 0.006 0.000 1.235 5 G CA 0.179 45.280 45.100 0.002 0.000 0.812 5 G HN 0.504 8.745 8.290 0.005 0.052 0.521 6 D N -0.592 119.814 120.400 0.010 0.000 10.741 6 D HA -0.288 4.362 4.640 0.018 0.000 0.335 6 D C 0.001 176.310 176.300 0.014 0.000 3.086 6 D CA 0.649 54.659 54.000 0.018 0.000 2.694 6 D CB 1.035 41.853 40.800 0.031 0.000 1.174 6 D HN 0.280 8.530 8.370 0.008 0.125 0.923 7 G N 2.568 111.380 108.800 0.019 0.000 3.209 7 G HA2 0.062 4.035 3.960 -0.006 0.000 0.274 7 G HA3 0.062 4.071 3.960 0.014 -0.041 0.274 7 G C -0.354 174.565 174.900 0.032 0.000 0.850 7 G CA -0.186 44.921 45.100 0.012 0.000 1.907 7 G HN 0.184 8.488 8.290 0.023 0.000 0.591 8 S N 1.872 117.586 115.700 0.023 0.000 2.582 8 S HA 0.040 4.635 4.470 0.208 0.000 0.249 8 S C -0.065 174.440 174.600 -0.158 0.000 1.072 8 S CA -0.466 57.789 58.200 0.092 0.000 1.115 8 S CB 0.522 63.820 63.200 0.163 0.000 0.790 8 S HN -0.196 8.069 8.310 -0.003 0.043 0.459 9 E N 2.745 122.866 120.200 -0.132 0.000 2.975 9 E HA -0.070 4.057 4.350 -0.372 0.000 0.301 9 E C -1.128 175.366 176.600 -0.176 0.000 1.554 9 E CA -0.632 55.631 56.400 -0.228 0.000 1.716 9 E CB -2.616 27.021 29.700 -0.104 0.000 1.365 9 E HN 0.236 8.464 8.360 -0.044 0.105 0.469 10 F N 0.056 120.014 119.950 0.014 0.000 2.429 10 F HA 0.043 4.580 4.527 0.017 0.000 0.348 10 F C -0.164 175.653 175.800 0.028 0.000 1.109 10 F CA -1.159 56.853 58.000 0.019 0.000 1.232 10 F CB 0.391 39.401 39.000 0.017 0.000 1.157 10 F HN -0.216 7.460 8.300 -0.892 0.089 0.564 11 L N -0.556 120.807 121.223 0.233 0.000 2.479 11 L HA 0.011 4.395 4.340 0.073 0.000 0.270 11 L C -0.038 176.995 176.870 0.272 0.000 1.236 11 L CA -0.856 54.084 54.840 0.168 0.000 0.823 11 L CB -0.128 42.015 42.059 0.139 0.000 1.098 11 L HN -0.105 8.260 8.230 0.225 0.000 0.500 12 Q N -0.374 119.536 119.800 0.184 0.000 2.242 12 Q HA -0.195 4.291 4.340 0.243 0.000 0.284 12 Q C 0.580 176.716 176.000 0.227 0.000 1.130 12 Q CA 0.937 56.857 55.803 0.195 0.000 0.940 12 Q CB -0.449 28.352 28.738 0.104 0.000 1.146 12 Q HN 0.355 8.695 8.270 0.118 0.000 0.388 13 R N 5.467 126.117 120.500 0.249 0.000 4.154 13 R HA -0.035 4.525 4.340 0.368 0.000 0.186 13 R C 0.094 176.529 176.300 0.225 0.000 1.750 13 R CA -0.377 55.877 56.100 0.257 0.000 1.431 13 R CB -2.254 28.119 30.300 0.123 0.000 1.383 13 R HN 0.399 8.835 8.270 0.278 0.000 0.788 14 D N -0.010 120.481 120.400 0.152 0.000 2.323 14 D HA -0.041 4.619 4.640 0.034 0.000 0.239 14 D C -0.103 176.137 176.300 -0.100 0.000 1.129 14 D CA -0.686 53.310 54.000 -0.006 0.000 0.865 14 D CB 0.479 41.226 40.800 -0.089 0.000 0.913 14 D HN 0.314 8.720 8.370 0.162 0.061 0.517 15 F N 0.372 120.335 119.950 0.023 0.000 2.679 15 F HA -0.112 4.432 4.527 0.028 0.000 0.351 15 F C -0.052 175.759 175.800 0.018 0.000 1.279 15 F CA -0.006 58.006 58.000 0.021 0.000 1.227 15 F CB -1.129 37.878 39.000 0.012 0.000 1.623 15 F HN -0.454 7.987 8.300 0.442 0.124 0.666 16 S N -0.036 115.711 115.700 0.079 0.000 2.603 16 S HA -0.060 4.449 4.470 0.066 0.000 0.220 16 S C 0.454 175.106 174.600 0.087 0.000 0.967 16 S CA 0.459 58.699 58.200 0.066 0.000 0.920 16 S CB 0.218 63.436 63.200 0.030 0.000 0.773 16 S HN -0.201 8.066 8.310 -0.010 0.037 0.529 17 E N 3.307 123.591 120.200 0.140 0.000 2.127 17 E HA -0.068 4.451 4.350 0.283 0.000 0.295 17 E C -0.294 176.396 176.600 0.150 0.000 1.155 17 E CA -0.272 56.258 56.400 0.216 0.000 1.201 17 E CB -1.997 27.842 29.700 0.231 0.000 1.083 17 E HN -0.023 8.353 8.360 0.149 0.073 0.472 18 T N 4.251 118.799 114.554 -0.009 0.000 4.612 18 T HA -0.132 4.186 4.350 -0.054 0.000 0.226 18 T C -0.897 173.607 174.700 -0.326 0.000 0.789 18 T CA 0.853 62.868 62.100 -0.142 0.000 0.896 18 T CB -1.195 67.558 68.868 -0.192 0.000 1.419 18 T HN 0.737 8.917 8.240 -0.020 0.048 0.898 19 Y N 2.142 122.443 120.300 0.003 0.000 2.499 19 Y HA 0.086 4.623 4.550 -0.023 0.000 0.347 19 Y C -0.966 174.916 175.900 -0.029 0.000 0.987 19 Y CA -1.301 56.789 58.100 -0.017 0.000 1.044 19 Y CB 3.691 42.141 38.460 -0.017 0.000 1.245 19 Y HN 0.429 8.697 8.280 0.145 0.099 0.461 20 E N 2.825 123.096 120.200 0.117 0.000 3.167 20 E HA 0.171 4.542 4.350 0.036 0.000 0.212 20 E C -1.387 175.160 176.600 -0.088 0.000 1.143 20 E CA -0.895 55.519 56.400 0.023 0.000 1.002 20 E CB 0.365 30.070 29.700 0.008 0.000 1.315 20 E HN 0.444 8.887 8.360 0.139 0.000 0.422 21 R N 1.164 121.606 120.500 -0.096 0.000 2.389 21 R HA 0.101 4.116 4.340 -0.541 0.000 0.295 21 R C 1.695 177.872 176.300 -0.205 0.000 1.075 21 R CA -0.718 55.213 56.100 -0.282 0.000 1.005 21 R CB -0.029 30.187 30.300 -0.140 0.000 0.987 21 R HN 0.696 8.961 8.270 -0.007 0.000 0.452 22 Y N 2.381 122.729 120.300 0.080 0.000 2.181 22 Y HA -0.448 4.143 4.550 0.068 0.000 0.279 22 Y C 1.439 177.422 175.900 0.139 0.000 1.228 22 Y CA 3.375 61.527 58.100 0.087 0.000 1.164 22 Y CB -0.870 37.632 38.460 0.069 0.000 0.959 22 Y HN 0.663 7.984 8.280 -1.598 0.000 0.521 23 H N -3.421 115.719 119.070 0.116 0.000 2.575 23 H HA 0.155 4.756 4.556 0.074 0.000 0.267 23 H C 1.500 176.850 175.328 0.038 0.000 0.966 23 H CA -0.574 55.516 56.048 0.070 0.000 1.165 23 H CB -0.100 29.694 29.762 0.054 0.000 1.433 23 H HN -0.143 8.271 8.280 0.263 0.024 0.544 24 T N 2.540 117.119 114.554 0.043 0.000 2.580 24 T HA -0.539 3.821 4.350 0.017 0.000 0.265 24 T C 1.897 176.569 174.700 -0.047 0.000 1.063 24 T CA 4.894 66.999 62.100 0.008 0.000 1.170 24 T CB -0.641 68.252 68.868 0.042 0.000 0.863 24 T HN 0.695 8.776 8.240 0.064 0.198 0.418 25 E N 1.210 121.384 120.200 -0.043 0.000 2.026 25 E HA -0.405 3.900 4.350 -0.074 0.000 0.206 25 E C 2.447 178.959 176.600 -0.147 0.000 1.028 25 E CA 3.371 59.725 56.400 -0.076 0.000 0.845 25 E CB -0.849 28.823 29.700 -0.047 0.000 0.772 25 E HN 0.220 8.573 8.360 -0.011 0.000 0.462 26 S N 0.593 116.167 115.700 -0.210 0.000 2.389 26 S HA -0.383 3.970 4.470 -0.194 0.000 0.231 26 S C 2.435 176.808 174.600 -0.378 0.000 1.052 26 S CA 2.921 60.926 58.200 -0.325 0.000 1.053 26 S CB -0.389 62.503 63.200 -0.512 0.000 0.886 26 S HN 0.025 8.243 8.310 -0.153 0.000 0.456 27 L N 0.019 120.984 121.223 -0.430 0.000 2.017 27 L HA -0.341 3.870 4.340 -0.215 0.000 0.208 27 L C 2.634 179.457 176.870 -0.078 0.000 1.073 27 L CA 3.104 57.816 54.840 -0.213 0.000 0.745 27 L CB -0.299 41.703 42.059 -0.095 0.000 0.894 27 L HN 0.466 8.217 8.230 -0.451 0.208 0.432 28 Q N -3.259 116.502 119.800 -0.066 0.000 2.230 28 Q HA -0.221 4.157 4.340 0.063 0.000 0.202 28 Q C 1.431 177.346 176.000 -0.142 0.000 0.963 28 Q CA 2.171 57.936 55.803 -0.063 0.000 0.866 28 Q CB -0.415 28.221 28.738 -0.171 0.000 0.931 28 Q HN 0.257 8.384 8.270 -0.090 0.089 0.452 29 N N -2.298 116.318 118.700 -0.139 0.000 2.467 29 N HA -0.055 4.596 4.740 -0.148 0.000 0.184 29 N C -0.013 175.447 175.510 -0.082 0.000 1.106 29 N CA 0.951 53.927 53.050 -0.123 0.000 0.892 29 N CB 0.686 39.106 38.487 -0.112 0.000 0.969 29 N HN 0.151 8.220 8.380 -0.145 0.225 0.454 30 M N -0.724 118.834 119.600 -0.070 0.000 2.267 30 M HA 0.029 4.489 4.480 -0.033 0.000 0.303 30 M C -0.912 175.383 176.300 -0.008 0.000 1.164 30 M CA 0.013 55.292 55.300 -0.036 0.000 1.060 30 M CB 1.426 34.006 32.600 -0.033 0.000 1.455 30 M HN -0.736 7.328 8.290 -0.082 0.176 0.483 31 S N 0.851 116.555 115.700 0.007 0.000 2.537 31 S HA 0.130 4.617 4.470 0.027 0.000 0.275 31 S C 1.113 175.739 174.600 0.044 0.000 1.272 31 S CA -1.019 57.196 58.200 0.025 0.000 1.050 31 S CB 1.149 64.361 63.200 0.021 0.000 0.961 31 S HN 0.020 8.332 8.310 0.003 0.000 0.496 32 K N 5.380 125.819 120.400 0.065 0.000 2.089 32 K HA -0.508 3.871 4.320 0.097 0.000 0.210 32 K C 2.073 178.717 176.600 0.073 0.000 1.048 32 K CA 4.439 60.776 56.287 0.083 0.000 0.926 32 K CB -0.306 32.248 32.500 0.090 0.000 0.714 32 K HN 0.739 9.030 8.250 0.068 0.000 0.448 33 Q N -2.536 117.298 119.800 0.057 0.000 2.045 33 Q HA -0.356 4.017 4.340 0.056 0.000 0.206 33 Q C 2.303 178.332 176.000 0.049 0.000 0.991 33 Q CA 3.837 59.671 55.803 0.051 0.000 0.851 33 Q CB -0.520 28.240 28.738 0.038 0.000 0.911 33 Q HN 0.514 8.805 8.270 0.052 0.010 0.418 34 E N -0.505 119.717 120.200 0.037 0.000 2.031 34 E HA -0.285 4.080 4.350 0.024 0.000 0.193 34 E C 2.458 179.070 176.600 0.020 0.000 0.994 34 E CA 2.466 58.882 56.400 0.025 0.000 0.800 34 E CB -0.824 28.886 29.700 0.017 0.000 0.752 34 E HN -0.537 7.767 8.360 0.035 0.076 0.447 35 L N -1.038 120.198 121.223 0.022 0.000 2.089 35 L HA -0.413 3.879 4.340 -0.081 0.000 0.213 35 L C 2.854 179.754 176.870 0.050 0.000 1.079 35 L CA 3.428 58.263 54.840 -0.008 0.000 0.758 35 L CB -0.506 41.581 42.059 0.046 0.000 0.891 35 L HN -0.320 7.929 8.230 0.032 0.000 0.433 36 I N -1.212 119.436 120.570 0.130 0.000 2.233 36 I HA -0.596 3.796 4.170 0.370 0.000 0.243 36 I C 1.714 177.917 176.117 0.143 0.000 1.093 36 I CA 4.221 65.641 61.300 0.201 0.000 1.380 36 I CB -0.465 37.615 38.000 0.134 0.000 1.067 36 I HN 0.349 8.408 8.210 0.100 0.211 0.413 37 K N -0.570 119.877 120.400 0.078 0.000 2.044 37 K HA -0.436 3.920 4.320 0.060 0.000 0.210 37 K C 2.567 179.193 176.600 0.044 0.000 1.049 37 K CA 3.700 60.019 56.287 0.055 0.000 0.927 37 K CB -0.433 32.087 32.500 0.034 0.000 0.713 37 K HN 0.426 8.535 8.250 0.066 0.181 0.443 38 E N -2.703 117.500 120.200 0.005 0.000 2.204 38 E HA -0.282 4.063 4.350 -0.009 0.000 0.194 38 E C 2.148 178.727 176.600 -0.034 0.000 0.989 38 E CA 2.753 59.130 56.400 -0.039 0.000 0.824 38 E CB -0.777 28.871 29.700 -0.087 0.000 0.756 38 E HN 0.423 8.675 8.360 -0.003 0.106 0.477 39 Y N 0.567 120.882 120.300 0.025 0.000 2.181 39 Y HA -0.351 4.211 4.550 0.020 0.000 0.288 39 Y C 2.344 178.253 175.900 0.015 0.000 1.146 39 Y CA 2.768 60.880 58.100 0.020 0.000 1.164 39 Y CB -0.300 38.172 38.460 0.019 0.000 0.982 39 Y HN -0.763 7.426 8.280 0.081 0.139 0.515 40 L N -2.832 118.504 121.223 0.189 0.000 2.079 40 L HA -0.396 4.006 4.340 0.103 0.000 0.210 40 L C 2.642 179.561 176.870 0.081 0.000 1.081 40 L CA 2.935 57.840 54.840 0.108 0.000 0.752 40 L CB -1.108 40.995 42.059 0.074 0.000 0.896 40 L HN 0.302 8.561 8.230 0.179 0.079 0.433 41 E N -0.947 119.294 120.200 0.068 0.000 2.014 41 E HA -0.261 4.111 4.350 0.037 0.000 0.190 41 E C 2.422 179.051 176.600 0.048 0.000 0.980 41 E CA 2.734 59.160 56.400 0.043 0.000 0.807 41 E CB 0.029 29.742 29.700 0.023 0.000 0.770 41 E HN -0.634 7.669 8.360 0.070 0.099 0.451 42 L N 0.332 121.583 121.223 0.045 0.000 2.042 42 L HA -0.382 3.974 4.340 0.027 0.000 0.210 42 L C 1.881 178.807 176.870 0.093 0.000 1.076 42 L CA 3.898 58.766 54.840 0.047 0.000 0.749 42 L CB -0.039 42.024 42.059 0.006 0.000 0.893 42 L HN 0.615 8.758 8.230 0.030 0.104 0.432 43 E N -1.250 119.042 120.200 0.154 0.000 2.031 43 E HA -0.380 4.053 4.350 0.138 0.000 0.193 43 E C 2.580 179.223 176.600 0.072 0.000 0.994 43 E CA 3.602 60.084 56.400 0.136 0.000 0.800 43 E CB -0.422 29.365 29.700 0.145 0.000 0.752 43 E HN 0.362 8.707 8.360 0.191 0.129 0.447 44 K N 0.117 120.554 120.400 0.061 0.000 2.097 44 K HA -0.197 4.142 4.320 0.032 0.000 0.206 44 K C 2.587 179.206 176.600 0.032 0.000 1.049 44 K CA 2.498 58.808 56.287 0.038 0.000 0.933 44 K CB -0.673 31.847 32.500 0.033 0.000 0.717 44 K HN -0.557 7.737 8.250 0.073 0.000 0.442 45 C N 0.052 119.373 119.300 0.035 0.000 2.413 45 C HA -0.365 4.107 4.460 0.020 0.000 0.278 45 C C 1.874 176.879 174.990 0.025 0.000 1.224 45 C CA 5.547 64.580 59.018 0.025 0.000 1.732 45 C CB -0.325 27.429 27.740 0.023 0.000 2.050 45 C HN 0.585 8.650 8.230 0.042 0.191 0.463 46 L N -0.569 120.674 121.223 0.034 0.000 2.079 46 L HA -0.436 3.918 4.340 0.024 0.000 0.210 46 L C 1.449 178.334 176.870 0.024 0.000 1.081 46 L CA 2.993 57.852 54.840 0.031 0.000 0.752 46 L CB -0.383 41.701 42.059 0.043 0.000 0.896 46 L HN 0.524 8.666 8.230 0.044 0.114 0.433 47 S N 0.164 115.880 115.700 0.025 0.000 2.351 47 S HA -0.390 4.089 4.470 0.015 0.000 0.220 47 S C 2.297 176.905 174.600 0.014 0.000 1.035 47 S CA 3.845 62.055 58.200 0.017 0.000 1.031 47 S CB -0.622 62.588 63.200 0.017 0.000 0.928 47 S HN 0.340 8.459 8.310 0.032 0.211 0.433 48 R N 1.035 121.543 120.500 0.014 0.000 2.083 48 R HA -0.304 4.041 4.340 0.009 0.000 0.237 48 R C 2.636 178.942 176.300 0.010 0.000 1.137 48 R CA 3.270 59.377 56.100 0.011 0.000 0.951 48 R CB -0.089 30.218 30.300 0.011 0.000 0.851 48 R HN 0.250 8.421 8.270 0.017 0.109 0.434 49 M N -2.200 117.407 119.600 0.011 0.000 2.374 49 M HA -0.240 4.245 4.480 0.008 0.000 0.264 49 M C 2.455 178.761 176.300 0.009 0.000 1.067 49 M CA 2.936 58.241 55.300 0.010 0.000 1.103 49 M CB -1.014 31.592 32.600 0.011 0.000 1.402 49 M HN 0.637 8.821 8.290 0.014 0.115 0.444 50 E N 1.296 121.502 120.200 0.010 0.000 2.046 50 E HA -0.355 3.999 4.350 0.008 0.000 0.190 50 E C 2.238 178.841 176.600 0.006 0.000 0.982 50 E CA 3.791 60.195 56.400 0.008 0.000 0.800 50 E CB -0.241 29.464 29.700 0.008 0.000 0.756 50 E HN 0.196 8.375 8.360 0.011 0.188 0.449 51 D N 0.078 120.481 120.400 0.006 0.000 2.106 51 D HA -0.312 4.331 4.640 0.004 0.000 0.191 51 D C 2.551 178.854 176.300 0.004 0.000 0.997 51 D CA 4.100 58.103 54.000 0.004 0.000 0.834 51 D CB -0.111 40.692 40.800 0.005 0.000 0.956 51 D HN -0.367 8.007 8.370 0.007 0.000 0.448 52 E N -1.008 119.194 120.200 0.005 0.000 2.028 52 E HA -0.439 3.913 4.350 0.003 0.000 0.191 52 E C 2.281 178.883 176.600 0.004 0.000 0.988 52 E CA 3.155 59.558 56.400 0.004 0.000 0.799 52 E CB 0.053 29.756 29.700 0.004 0.000 0.755 52 E HN -0.268 8.096 8.360 0.005 0.000 0.447 53 N N -1.046 117.657 118.700 0.004 0.000 2.061 53 N HA -0.407 4.335 4.740 0.004 0.000 0.193 53 N C 2.062 177.574 175.510 0.003 0.000 1.030 53 N CA 3.824 56.876 53.050 0.004 0.000 0.856 53 N CB -0.014 38.476 38.487 0.005 0.000 1.023 53 N HN 0.281 8.537 8.380 0.005 0.128 0.424 54 N N 0.618 119.320 118.700 0.003 0.000 2.007 54 N HA -0.319 4.423 4.740 0.002 0.000 0.197 54 N C 2.249 177.761 175.510 0.002 0.000 1.050 54 N CA 3.128 56.180 53.050 0.003 0.000 0.856 54 N CB -0.482 38.007 38.487 0.002 0.000 1.050 54 N HN 0.282 8.553 8.380 0.004 0.111 0.423 55 R N -0.459 120.042 120.500 0.002 0.000 2.088 55 R HA -0.292 4.049 4.340 0.002 0.000 0.232 55 R C 2.258 178.559 176.300 0.002 0.000 1.136 55 R CA 2.749 58.851 56.100 0.002 0.000 0.926 55 R CB -0.380 29.922 30.300 0.002 0.000 0.837 55 R HN -0.619 7.652 8.270 0.003 0.000 0.429 56 L N -0.855 120.369 121.223 0.002 0.000 2.040 56 L HA -0.470 3.871 4.340 0.002 0.000 0.228 56 L C 2.297 179.168 176.870 0.002 0.000 1.092 56 L CA 3.741 58.582 54.840 0.002 0.000 0.805 56 L CB -0.616 41.444 42.059 0.002 0.000 0.905 56 L HN 0.611 8.747 8.230 0.002 0.096 0.443 57 R N -2.447 118.054 120.500 0.002 0.000 2.081 57 R HA -0.246 4.095 4.340 0.002 0.000 0.235 57 R C 3.027 179.328 176.300 0.002 0.000 1.131 57 R CA 2.930 59.031 56.100 0.002 0.000 0.960 57 R CB -0.104 30.197 30.300 0.002 0.000 0.856 57 R HN 0.227 8.384 8.270 0.002 0.113 0.436 58 L N -1.286 119.938 121.223 0.002 0.000 2.056 58 L HA -0.339 4.002 4.340 0.001 0.000 0.207 58 L C 2.481 179.352 176.870 0.001 0.000 1.078 58 L CA 3.151 57.992 54.840 0.001 0.000 0.749 58 L CB -0.482 41.578 42.059 0.001 0.000 0.901 58 L HN -0.035 8.118 8.230 0.002 0.077 0.433 59 E N -0.136 120.064 120.200 0.001 0.000 2.006 59 E HA -0.379 3.972 4.350 0.001 0.000 0.192 59 E C 1.332 177.932 176.600 0.001 0.000 0.993 59 E CA 3.163 59.564 56.400 0.001 0.000 0.808 59 E CB 0.019 29.720 29.700 0.001 0.000 0.764 59 E HN 0.605 8.843 8.360 0.001 0.123 0.449 60 S N -1.762 113.938 115.700 0.001 0.000 2.389 60 S HA -0.352 4.119 4.470 0.001 0.000 0.229 60 S C 2.292 176.893 174.600 0.001 0.000 1.048 60 S CA 3.094 61.295 58.200 0.001 0.000 1.117 60 S CB -0.104 63.097 63.200 0.001 0.000 1.020 60 S HN 0.126 8.331 8.310 0.001 0.106 0.430 61 K N 0.079 120.480 120.400 0.001 0.000 2.074 61 K HA -0.265 4.056 4.320 0.001 0.000 0.209 61 K C 1.733 178.333 176.600 0.001 0.000 1.048 61 K CA 2.501 58.788 56.287 0.001 0.000 0.926 61 K CB -0.713 31.787 32.500 0.001 0.000 0.713 61 K HN -0.631 7.620 8.250 0.001 0.000 0.444 62 R N -1.794 118.707 120.500 0.001 0.000 2.363 62 R HA -0.022 4.318 4.340 0.001 0.000 0.236 62 R C -0.661 175.639 176.300 0.001 0.000 0.966 62 R CA -0.095 56.005 56.100 0.001 0.000 1.100 62 R CB -0.295 30.006 30.300 0.001 0.000 1.125 62 R HN -0.438 7.736 8.270 0.001 0.097 0.514 63 L N -1.680 119.544 121.223 0.001 0.000 2.313 63 L HA 0.150 4.491 4.340 0.001 0.000 0.268 63 L C -0.788 176.082 176.870 0.001 0.000 1.010 63 L CA -0.590 54.251 54.840 0.001 0.000 0.814 63 L CB 1.594 43.654 42.059 0.001 0.000 1.304 63 L HN -0.247 7.763 8.230 0.001 0.220 0.441 64 G N -1.754 107.046 108.800 0.001 0.000 3.341 64 G HA2 0.151 4.111 3.960 0.001 0.000 0.186 64 G HA3 0.151 4.111 3.960 0.001 0.000 0.186 64 G C -1.518 173.383 174.900 0.000 0.000 1.430 64 G CA 0.077 45.177 45.100 0.001 0.000 0.961 64 G HN -0.125 8.166 8.290 0.001 0.000 0.767 65 G N -0.944 107.856 108.800 0.000 0.000 2.315 65 G HA2 0.192 4.152 3.960 0.000 0.000 0.197 65 G HA3 0.192 4.152 3.960 0.000 0.000 0.197 65 G C -1.489 173.411 174.900 0.000 0.000 2.750 65 G CA 0.182 45.282 45.100 0.000 0.000 0.960 65 G HN 0.113 8.403 8.290 0.000 0.000 0.557 66 D N 1.328 121.728 120.400 0.000 0.000 2.430 66 D HA 0.036 4.676 4.640 0.000 0.000 0.289 66 D C 0.604 176.904 176.300 0.000 0.000 1.215 66 D CA -0.118 53.883 54.000 0.000 0.000 0.838 66 D CB 0.962 41.762 40.800 0.000 0.000 1.290 66 D HN 0.050 8.421 8.370 0.000 0.000 0.521 67 D N 2.496 122.896 120.400 0.000 0.000 2.203 67 D HA -0.289 4.352 4.640 0.000 0.000 0.199 67 D C 1.767 178.067 176.300 0.000 0.000 0.997 67 D CA 2.954 56.954 54.000 0.000 0.000 0.863 67 D CB -0.105 40.696 40.800 0.000 0.000 0.928 67 D HN 0.337 8.707 8.370 0.000 0.000 0.458 68 A N -0.652 122.168 122.820 0.000 0.000 1.930 68 A HA -0.121 4.199 4.320 0.000 0.000 0.215 68 A C 2.186 179.770 177.584 0.000 0.000 1.176 68 A CA 2.669 54.706 52.037 0.000 0.000 0.632 68 A CB -0.669 18.331 19.000 0.000 0.000 0.819 68 A HN 0.249 8.360 8.150 0.000 0.039 0.445 69 R N -0.003 120.497 120.500 0.000 0.000 2.073 69 R HA -0.293 4.047 4.340 0.000 0.000 0.234 69 R C 2.175 178.475 176.300 0.000 0.000 1.134 69 R CA 2.703 58.803 56.100 0.000 0.000 0.952 69 R CB -0.555 29.745 30.300 0.000 0.000 0.850 69 R HN -0.381 7.796 8.270 0.000 0.093 0.433 70 V N 0.087 120.002 119.914 0.000 0.000 2.250 70 V HA -0.659 3.461 4.120 0.000 0.000 0.250 70 V C 1.739 177.833 176.094 0.000 0.000 1.060 70 V CA 4.519 66.820 62.300 0.000 0.000 1.030 70 V CB -0.379 31.445 31.823 0.000 0.000 0.643 70 V HN 0.633 8.705 8.190 0.000 0.119 0.445 71 R N -0.834 119.666 120.500 0.000 0.000 2.083 71 R HA -0.451 3.889 4.340 0.001 0.000 0.237 71 R C 2.002 178.302 176.300 0.000 0.000 1.137 71 R CA 3.962 60.063 56.100 0.000 0.000 0.951 71 R CB -0.285 30.015 30.300 0.000 0.000 0.851 71 R HN 0.283 8.369 8.270 0.000 0.184 0.434 72 E N -0.710 119.490 120.200 0.000 0.000 2.118 72 E HA -0.356 3.994 4.350 0.000 0.000 0.195 72 E C 2.635 179.235 176.600 0.000 0.000 0.992 72 E CA 3.256 59.656 56.400 0.000 0.000 0.804 72 E CB -0.103 29.597 29.700 0.000 0.000 0.741 72 E HN 0.198 8.381 8.360 0.000 0.177 0.458 73 L N -1.186 120.037 121.223 0.000 0.000 2.093 73 L HA -0.368 3.972 4.340 0.000 0.000 0.208 73 L C 2.199 179.069 176.870 0.001 0.000 1.085 73 L CA 3.321 58.161 54.840 0.000 0.000 0.755 73 L CB -0.481 41.578 42.059 0.000 0.000 0.904 73 L HN 0.451 8.588 8.230 0.000 0.093 0.435 74 E N 0.012 120.212 120.200 0.001 0.000 2.051 74 E HA -0.358 3.993 4.350 0.001 0.000 0.192 74 E C 2.721 179.321 176.600 0.001 0.000 0.991 74 E CA 3.591 59.991 56.400 0.001 0.000 0.799 74 E CB -0.116 29.584 29.700 0.001 0.000 0.748 74 E HN 0.297 8.465 8.360 0.001 0.192 0.449 75 L N -1.247 119.977 121.223 0.001 0.000 2.042 75 L HA -0.424 3.917 4.340 0.001 0.000 0.210 75 L C 2.244 179.115 176.870 0.001 0.000 1.076 75 L CA 3.397 58.237 54.840 0.001 0.000 0.749 75 L CB -0.419 41.641 42.059 0.000 0.000 0.893 75 L HN 0.639 8.760 8.230 0.001 0.110 0.432 76 E N -0.078 120.122 120.200 0.000 0.000 2.058 76 E HA -0.348 4.002 4.350 0.000 0.000 0.194 76 E C 2.379 178.979 176.600 0.001 0.000 0.997 76 E CA 3.454 59.854 56.400 0.000 0.000 0.801 76 E CB -0.157 29.543 29.700 0.000 0.000 0.746 76 E HN -0.033 8.135 8.360 0.000 0.192 0.450 77 L N -0.728 120.495 121.223 0.001 0.000 2.012 77 L HA -0.499 3.841 4.340 0.001 0.000 0.210 77 L C 2.055 178.926 176.870 0.001 0.000 1.073 77 L CA 3.614 58.455 54.840 0.001 0.000 0.748 77 L CB -0.372 41.687 42.059 0.001 0.000 0.891 77 L HN 0.582 8.627 8.230 0.001 0.185 0.431 78 D N -1.446 118.954 120.400 0.001 0.000 2.149 78 D HA -0.359 4.281 4.640 0.001 0.000 0.198 78 D C 2.787 179.088 176.300 0.001 0.000 0.990 78 D CA 3.929 57.930 54.000 0.001 0.000 0.839 78 D CB -0.307 40.494 40.800 0.001 0.000 0.948 78 D HN 0.262 8.526 8.370 0.001 0.106 0.460 79 R N -0.118 120.382 120.500 0.001 0.000 2.070 79 R HA -0.262 4.079 4.340 0.001 0.000 0.233 79 R C 2.402 178.703 176.300 0.001 0.000 1.137 79 R CA 2.740 58.840 56.100 0.001 0.000 0.945 79 R CB -0.318 29.982 30.300 0.001 0.000 0.845 79 R HN -0.204 7.957 8.270 0.001 0.109 0.430 80 L N -1.507 119.717 121.223 0.001 0.000 2.079 80 L HA -0.300 4.041 4.340 0.001 0.000 0.210 80 L C 2.559 179.430 176.870 0.001 0.000 1.081 80 L CA 3.226 58.067 54.840 0.001 0.000 0.752 80 L CB -0.430 41.630 42.059 0.001 0.000 0.896 80 L HN 0.568 8.688 8.230 0.001 0.110 0.433 81 R N -1.846 118.655 120.500 0.002 0.000 2.120 81 R HA -0.389 3.952 4.340 0.002 0.000 0.234 81 R C 2.061 178.362 176.300 0.002 0.000 1.123 81 R CA 3.658 59.759 56.100 0.002 0.000 0.975 81 R CB -0.560 29.741 30.300 0.002 0.000 0.866 81 R HN 0.752 8.835 8.270 0.001 0.187 0.446 82 A N -0.138 122.683 122.820 0.002 0.000 1.883 82 A HA -0.291 4.030 4.320 0.003 0.000 0.217 82 A C 2.381 179.966 177.584 0.002 0.000 1.186 82 A CA 3.286 55.324 52.037 0.002 0.000 0.624 82 A CB -1.018 17.983 19.000 0.002 0.000 0.822 82 A HN 0.053 8.070 8.150 0.002 0.134 0.444 83 E N -1.944 118.257 120.200 0.002 0.000 2.047 83 E HA -0.347 4.005 4.350 0.002 0.000 0.191 83 E C 2.535 179.137 176.600 0.003 0.000 0.987 83 E CA 3.385 59.786 56.400 0.002 0.000 0.799 83 E CB -0.341 29.359 29.700 0.001 0.000 0.752 83 E HN -0.435 7.848 8.360 0.002 0.079 0.449 84 N N 0.613 119.314 118.700 0.003 0.000 2.060 84 N HA -0.390 4.352 4.740 0.003 0.000 0.195 84 N C 2.366 177.879 175.510 0.005 0.000 1.028 84 N CA 3.512 56.565 53.050 0.003 0.000 0.861 84 N CB 0.147 38.636 38.487 0.003 0.000 1.029 84 N HN 0.267 8.534 8.380 0.002 0.114 0.428 85 L N 0.204 121.430 121.223 0.005 0.000 1.970 85 L HA -0.363 3.981 4.340 0.007 0.000 0.212 85 L C 1.538 178.412 176.870 0.007 0.000 1.071 85 L CA 3.638 58.482 54.840 0.006 0.000 0.751 85 L CB -0.519 41.543 42.059 0.005 0.000 0.889 85 L HN 0.406 8.527 8.230 0.004 0.112 0.432 86 Q N -1.331 118.473 119.800 0.006 0.000 2.077 86 Q HA -0.420 3.925 4.340 0.007 0.000 0.206 86 Q C 2.979 178.983 176.000 0.007 0.000 0.989 86 Q CA 3.555 59.362 55.803 0.006 0.000 0.853 86 Q CB 0.014 28.755 28.738 0.004 0.000 0.907 86 Q HN -0.298 7.975 8.270 0.005 0.000 0.418 87 L N -1.427 119.799 121.223 0.006 0.000 2.068 87 L HA -0.238 4.105 4.340 0.004 0.000 0.204 87 L C 2.365 179.241 176.870 0.009 0.000 1.076 87 L CA 3.062 57.905 54.840 0.005 0.000 0.753 87 L CB -0.141 41.919 42.059 0.002 0.000 0.910 87 L HN 0.619 8.732 8.230 0.005 0.119 0.439 88 L N -1.177 120.052 121.223 0.010 0.000 2.017 88 L HA -0.453 3.896 4.340 0.016 0.000 0.208 88 L C 2.194 179.075 176.870 0.018 0.000 1.073 88 L CA 4.430 59.278 54.840 0.013 0.000 0.745 88 L CB -0.416 41.650 42.059 0.011 0.000 0.894 88 L HN 0.652 8.770 8.230 0.008 0.116 0.432 89 T N 0.845 115.408 114.554 0.016 0.000 2.720 89 T HA -0.469 3.892 4.350 0.018 0.000 0.268 89 T C 2.100 176.815 174.700 0.026 0.000 1.037 89 T CA 4.965 67.076 62.100 0.018 0.000 1.144 89 T CB -0.343 68.534 68.868 0.014 0.000 0.864 89 T HN 0.391 8.527 8.240 0.013 0.111 0.444 90 E N 0.567 120.782 120.200 0.026 0.000 2.072 90 E HA -0.347 4.028 4.350 0.041 0.000 0.191 90 E C 2.172 178.804 176.600 0.053 0.000 0.985 90 E CA 3.276 59.697 56.400 0.035 0.000 0.801 90 E CB -0.242 29.471 29.700 0.022 0.000 0.750 90 E HN -0.639 7.655 8.360 0.019 0.078 0.452 91 N N -0.204 118.520 118.700 0.041 0.000 2.043 91 N HA -0.388 4.388 4.740 0.059 0.000 0.193 91 N C 2.084 177.642 175.510 0.080 0.000 1.037 91 N CA 3.781 56.864 53.050 0.055 0.000 0.851 91 N CB 0.039 38.545 38.487 0.032 0.000 1.027 91 N HN 0.326 8.544 8.380 0.027 0.177 0.422 92 E N 0.356 120.588 120.200 0.052 0.000 2.070 92 E HA -0.348 4.026 4.350 0.039 0.000 0.197 92 E C 2.592 179.221 176.600 0.048 0.000 1.004 92 E CA 3.255 59.680 56.400 0.043 0.000 0.805 92 E CB -0.077 29.639 29.700 0.027 0.000 0.744 92 E HN 0.350 8.618 8.360 0.040 0.116 0.451 93 L N -3.278 117.978 121.223 0.055 0.000 2.187 93 L HA -0.287 4.233 4.340 0.029 -0.163 0.213 93 L C 2.007 178.920 176.870 0.072 0.000 1.100 93 L CA 2.703 57.575 54.840 0.052 0.000 0.765 93 L CB -0.234 41.858 42.059 0.055 0.000 0.904 93 L HN 0.308 8.371 8.230 0.052 0.199 0.437 94 H N -2.175 116.898 119.070 0.005 0.000 2.431 94 H HA -0.131 4.428 4.556 0.006 0.000 0.295 94 H C 1.476 176.807 175.328 0.004 0.000 1.038 94 H CA 2.925 58.977 56.048 0.005 0.000 1.360 94 H CB 0.953 30.718 29.762 0.006 0.000 1.433 94 H HN -0.295 7.932 8.280 0.177 0.159 0.536 95 R N -2.055 118.483 120.500 0.063 0.000 2.075 95 R HA -0.129 4.215 4.340 0.007 0.000 0.220 95 R C 1.904 178.194 176.300 -0.017 0.000 1.118 95 R CA 2.171 58.282 56.100 0.017 0.000 0.986 95 R CB 0.476 30.805 30.300 0.048 0.000 0.884 95 R HN -0.013 8.132 8.270 0.116 0.194 0.439 96 Q N -2.410 117.387 119.800 -0.005 0.000 1.975 96 Q HA -0.294 4.042 4.340 -0.006 0.000 0.205 96 Q C 1.152 177.137 176.000 -0.025 0.000 0.990 96 Q CA 2.706 58.503 55.803 -0.009 0.000 0.845 96 Q CB 0.583 29.320 28.738 -0.001 0.000 0.913 96 Q HN 0.203 8.339 8.270 0.013 0.142 0.420 97 Q N -1.074 118.707 119.800 -0.033 0.000 2.381 97 Q HA -0.036 4.286 4.340 -0.031 0.000 0.243 97 Q C -0.529 175.431 176.000 -0.068 0.000 1.154 97 Q CA -1.470 54.308 55.803 -0.041 0.000 0.899 97 Q CB -1.168 27.551 28.738 -0.032 0.000 1.396 97 Q HN -0.133 8.120 8.270 -0.027 0.000 0.485 98 E N 5.950 126.116 120.200 -0.058 0.000 2.404 98 E HA -0.164 4.129 4.350 -0.094 0.000 0.261 98 E C 0.211 176.770 176.600 -0.069 0.000 1.074 98 E CA 0.763 57.121 56.400 -0.069 0.000 0.917 98 E CB 0.588 30.261 29.700 -0.045 0.000 0.965 98 E HN -0.425 7.910 8.360 -0.042 0.000 0.433 99 R N -1.549 118.904 120.500 -0.078 0.000 3.610 99 R HA -0.321 3.979 4.340 -0.066 0.000 0.274 99 R C -1.147 175.116 176.300 -0.061 0.000 1.123 99 R CA 0.942 57.005 56.100 -0.063 0.000 0.747 99 R CB -2.855 27.421 30.300 -0.041 0.000 1.149 99 R HN 0.786 9.003 8.270 -0.088 0.000 0.471 100 A N -2.754 120.016 122.820 -0.083 0.000 2.141 100 A HA 0.302 4.597 4.320 -0.042 0.000 0.196 100 A C -2.460 175.084 177.584 -0.066 0.000 1.502 100 A CA 0.262 52.262 52.037 -0.061 0.000 1.075 100 A CB 0.217 19.187 19.000 -0.050 0.000 1.217 100 A HN -0.314 7.729 8.150 -0.115 0.038 0.477 101 P HA -0.270 4.102 4.420 -0.080 0.000 0.263 101 P C -0.845 176.466 177.300 0.019 0.000 1.145 101 P CA 0.392 63.434 63.100 -0.097 0.000 0.755 101 P CB 0.095 31.619 31.700 -0.294 0.000 0.746 102 L N 2.326 123.587 121.223 0.064 0.000 2.884 102 L HA -0.293 4.074 4.340 0.045 0.000 0.294 102 L C 1.292 178.202 176.870 0.067 0.000 1.164 102 L CA 0.968 55.847 54.840 0.064 0.000 0.918 102 L CB -0.170 41.937 42.059 0.079 0.000 1.281 102 L HN 0.360 8.637 8.230 0.080 0.000 0.478 103 S N 5.450 121.178 115.700 0.047 0.000 3.902 103 S HA -0.152 4.333 4.470 0.025 0.000 0.176 103 S C -0.230 174.413 174.600 0.071 0.000 1.153 103 S CA 0.559 58.781 58.200 0.036 0.000 0.954 103 S CB -1.951 61.257 63.200 0.013 0.000 1.530 103 S HN 0.432 8.764 8.310 0.037 0.000 0.445 104 K N 1.233 121.691 120.400 0.097 0.000 2.234 104 K HA -0.093 4.340 4.320 0.188 0.000 0.251 104 K C 1.468 178.178 176.600 0.185 0.000 1.011 104 K CA -0.694 55.686 56.287 0.155 0.000 0.889 104 K CB 0.428 33.003 32.500 0.125 0.000 1.011 104 K HN 0.367 8.592 8.250 0.091 0.079 0.505 105 F N 2.163 122.122 119.950 0.015 0.000 2.600 105 F HA -0.001 4.533 4.527 0.011 0.000 0.369 105 F C 0.682 176.490 175.800 0.013 0.000 1.164 105 F CA 0.198 58.205 58.000 0.012 0.000 1.375 105 F CB -1.810 37.195 39.000 0.008 0.000 1.633 105 F HN 0.341 8.903 8.300 0.437 0.000 0.624 106 G N 1.329 110.171 108.800 0.070 0.000 2.396 106 G HA2 -0.182 3.821 3.960 0.072 0.000 0.214 106 G HA3 -0.182 3.804 3.960 0.044 0.000 0.214 106 G C -0.467 174.437 174.900 0.008 0.000 1.166 106 G CA 0.389 45.518 45.100 0.049 0.000 0.793 106 G HN 0.584 8.793 8.290 0.043 0.108 0.533 107 D N 0.000 120.370 120.400 -0.050 0.000 6.856 107 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 107 D CA 0.000 53.960 54.000 -0.067 0.000 0.868 107 D CB 0.000 40.752 40.800 -0.080 0.000 0.688 107 D HN 0.000 8.323 8.370 -0.079 0.000 0.683