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 1om2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RAGLSKLPDL KDAEAVQKFF LEEIQLGEEL LAQGDYEKGV DHLTNAIAVC DATA SEQUENCE GQPQQLLQVL QQTLPPPVFQ MLLTKLPTIS QRIVSAQSLG EDDVE 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 R HA 0.000 4.343 4.340 0.005 0.000 0.208 1 R C 0.000 176.304 176.300 0.006 0.000 0.893 1 R CA 0.000 56.103 56.100 0.006 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 A N -0.135 122.689 122.820 0.007 0.000 2.564 2 A HA 0.689 5.012 4.320 0.006 0.000 0.291 2 A C -0.801 176.789 177.584 0.009 0.000 1.102 2 A CA -0.033 52.008 52.037 0.008 0.000 0.660 2 A CB 1.126 20.131 19.000 0.008 0.000 1.283 2 A HN 0.430 8.585 8.150 0.008 0.000 0.430 3 G N -1.396 107.410 108.800 0.010 0.000 2.553 3 G HA2 0.495 4.462 3.960 0.011 0.000 0.278 3 G HA3 0.495 4.462 3.960 0.011 0.000 0.278 3 G C -1.477 173.432 174.900 0.016 0.000 1.349 3 G CA -0.342 44.765 45.100 0.012 0.000 1.037 3 G HN 0.523 8.818 8.290 0.008 0.000 0.508 4 L N -0.275 120.960 121.223 0.019 0.000 2.493 4 L HA 0.333 4.691 4.340 0.029 0.000 0.265 4 L C -1.118 175.771 176.870 0.032 0.000 0.954 4 L CA 0.159 55.015 54.840 0.027 0.000 0.844 4 L CB 2.207 44.282 42.059 0.027 0.000 1.302 4 L HN 0.053 8.294 8.230 0.018 0.000 0.405 5 S N 2.002 117.728 115.700 0.042 0.000 2.655 5 S HA 0.249 4.751 4.470 0.055 0.000 0.266 5 S C -1.873 172.773 174.600 0.078 0.000 1.149 5 S CA -0.434 57.797 58.200 0.051 0.000 0.818 5 S CB 1.842 65.062 63.200 0.034 0.000 1.130 5 S HN -0.068 8.270 8.310 0.046 0.000 0.476 6 K N 1.288 121.747 120.400 0.098 0.000 2.174 6 K HA 0.164 4.627 4.320 0.239 0.000 0.275 6 K C -0.220 176.371 176.600 -0.015 0.000 1.015 6 K CA -0.712 55.668 56.287 0.154 0.000 0.933 6 K CB 0.466 33.126 32.500 0.266 0.000 1.025 6 K HN 0.067 8.367 8.250 0.083 0.000 0.463 7 L N -1.059 120.046 121.223 -0.197 0.000 3.895 7 L HA -0.294 3.849 4.340 -0.328 0.000 0.511 7 L C -1.293 175.502 176.870 -0.124 0.000 1.222 7 L CA -0.542 54.127 54.840 -0.286 0.000 0.739 7 L CB -1.927 39.895 42.059 -0.395 0.000 1.425 7 L HN 0.420 8.503 8.230 -0.244 0.000 0.817 8 P HA -0.082 4.322 4.420 -0.027 0.000 0.212 8 P C -0.035 177.239 177.300 -0.043 0.000 1.180 8 P CA 1.713 64.791 63.100 -0.036 0.000 0.906 8 P CB 0.494 32.186 31.700 -0.012 0.000 0.782 9 D N -6.038 114.335 120.400 -0.046 0.000 2.204 9 D HA -0.010 4.603 4.640 -0.045 0.000 0.337 9 D C -0.148 176.123 176.300 -0.048 0.000 1.054 9 D CA -0.104 53.871 54.000 -0.042 0.000 0.869 9 D CB 0.655 41.440 40.800 -0.026 0.000 1.548 9 D HN 0.010 8.353 8.370 -0.046 0.000 0.530 10 L N -5.170 116.021 121.223 -0.053 0.000 4.808 10 L HA -0.467 3.843 4.340 -0.049 0.000 0.396 10 L C -0.441 176.410 176.870 -0.033 0.000 0.811 10 L CA 1.272 56.081 54.840 -0.052 0.000 2.140 10 L CB -1.861 40.157 42.059 -0.069 0.000 1.363 10 L HN -0.070 8.130 8.230 -0.050 0.000 0.611 11 K N -1.396 118.989 120.400 -0.026 0.000 2.103 11 K HA -0.202 4.106 4.320 -0.020 0.000 0.207 11 K C -0.144 176.449 176.600 -0.013 0.000 1.048 11 K CA 1.422 57.699 56.287 -0.018 0.000 0.930 11 K CB -0.152 32.339 32.500 -0.015 0.000 0.716 11 K HN -0.023 8.088 8.250 -0.028 0.123 0.444 12 D N -2.235 118.159 120.400 -0.009 0.000 2.350 12 D HA -0.059 4.581 4.640 -0.000 0.000 0.249 12 D C 0.660 176.962 176.300 0.004 0.000 1.119 12 D CA -0.219 53.782 54.000 -0.000 0.000 0.886 12 D CB 0.670 41.473 40.800 0.006 0.000 1.195 12 D HN -0.373 7.986 8.370 -0.011 0.005 0.437 13 A N 4.752 127.576 122.820 0.006 0.000 1.930 13 A HA -0.217 4.103 4.320 0.000 0.000 0.215 13 A C 1.729 179.332 177.584 0.030 0.000 1.176 13 A CA 2.704 54.745 52.037 0.008 0.000 0.632 13 A CB -0.127 18.874 19.000 0.001 0.000 0.819 13 A HN 0.599 8.752 8.150 0.005 0.000 0.445 14 E N -0.438 119.782 120.200 0.033 0.000 2.085 14 E HA -0.288 4.094 4.350 0.053 0.000 0.194 14 E C 2.164 178.805 176.600 0.068 0.000 0.994 14 E CA 2.707 59.136 56.400 0.047 0.000 0.801 14 E CB -0.460 29.261 29.700 0.035 0.000 0.743 14 E HN 0.607 8.981 8.360 0.023 0.000 0.453 15 A N -1.686 121.170 122.820 0.061 0.000 1.930 15 A HA -0.208 4.164 4.320 0.087 0.000 0.217 15 A C 1.968 179.631 177.584 0.133 0.000 1.175 15 A CA 3.116 55.200 52.037 0.079 0.000 0.627 15 A CB -0.619 18.407 19.000 0.042 0.000 0.815 15 A HN 0.200 8.363 8.150 0.041 0.012 0.443 16 V N -0.428 119.551 119.914 0.107 0.000 2.427 16 V HA -0.451 3.787 4.120 0.198 0.000 0.248 16 V C 1.865 178.112 176.094 0.255 0.000 1.051 16 V CA 4.312 66.704 62.300 0.155 0.000 1.048 16 V CB 0.044 31.895 31.823 0.046 0.000 0.666 16 V HN -0.613 7.514 8.190 0.065 0.102 0.456 17 Q N -0.344 119.565 119.800 0.181 0.000 2.079 17 Q HA -0.289 4.242 4.340 0.319 0.000 0.200 17 Q C 2.291 178.432 176.000 0.234 0.000 0.974 17 Q CA 3.071 59.010 55.803 0.227 0.000 0.840 17 Q CB -0.488 28.336 28.738 0.143 0.000 0.898 17 Q HN 0.306 8.461 8.270 0.119 0.187 0.430 18 K N -0.369 120.138 120.400 0.177 0.000 2.009 18 K HA -0.352 4.022 4.320 0.091 0.000 0.210 18 K C 2.318 179.009 176.600 0.152 0.000 1.049 18 K CA 3.514 59.882 56.287 0.134 0.000 0.929 18 K CB -0.242 32.325 32.500 0.112 0.000 0.714 18 K HN -0.015 8.149 8.250 0.157 0.180 0.440 19 F N 1.160 121.162 119.950 0.086 0.000 2.102 19 F HA -0.396 4.161 4.527 0.051 0.000 0.298 19 F C 1.459 177.336 175.800 0.128 0.000 1.105 19 F CA 3.159 61.211 58.000 0.086 0.000 1.239 19 F CB 0.063 39.114 39.000 0.085 0.000 0.991 19 F HN -0.073 8.448 8.300 0.369 0.000 0.474 20 F N 0.905 120.849 119.950 -0.010 0.000 2.091 20 F HA -0.470 3.913 4.527 -0.240 0.000 0.299 20 F C 1.329 177.007 175.800 -0.203 0.000 1.103 20 F CA 3.183 61.115 58.000 -0.114 0.000 1.228 20 F CB -0.169 38.885 39.000 0.089 0.000 0.984 20 F HN 0.293 8.824 8.300 0.570 0.111 0.477 21 L N -1.763 119.349 121.223 -0.184 0.000 2.056 21 L HA -0.508 3.570 4.340 -0.437 0.000 0.207 21 L C 1.708 178.417 176.870 -0.268 0.000 1.078 21 L CA 3.296 57.975 54.840 -0.269 0.000 0.749 21 L CB -0.282 41.718 42.059 -0.099 0.000 0.901 21 L HN 0.189 8.465 8.230 0.077 0.000 0.433 22 E N -0.407 119.650 120.200 -0.238 0.000 2.118 22 E HA -0.465 3.780 4.350 -0.175 0.000 0.195 22 E C 2.296 178.690 176.600 -0.343 0.000 0.992 22 E CA 3.591 59.847 56.400 -0.240 0.000 0.804 22 E CB -0.247 29.345 29.700 -0.179 0.000 0.741 22 E HN 0.162 8.227 8.360 -0.181 0.187 0.458 23 E N -0.095 119.805 120.200 -0.499 0.000 2.051 23 E HA -0.199 3.863 4.350 -0.479 0.000 0.189 23 E C 2.394 178.784 176.600 -0.350 0.000 0.979 23 E CA 2.750 58.861 56.400 -0.481 0.000 0.803 23 E CB 0.050 29.398 29.700 -0.587 0.000 0.761 23 E HN -0.283 7.606 8.360 -0.597 0.113 0.451 24 I N 0.508 120.846 120.570 -0.387 0.000 2.118 24 I HA -0.670 3.342 4.170 -0.263 0.000 0.241 24 I C 1.943 177.924 176.117 -0.227 0.000 1.070 24 I CA 4.918 66.020 61.300 -0.329 0.000 1.327 24 I CB -0.076 37.642 38.000 -0.470 0.000 1.034 24 I HN 0.126 8.045 8.210 -0.486 0.000 0.405 25 Q N -2.120 117.546 119.800 -0.224 0.000 2.049 25 Q HA -0.342 3.917 4.340 -0.135 0.000 0.198 25 Q C 2.547 178.451 176.000 -0.159 0.000 0.971 25 Q CA 3.047 58.752 55.803 -0.163 0.000 0.833 25 Q CB 0.081 28.734 28.738 -0.142 0.000 0.896 25 Q HN 0.185 8.298 8.270 -0.261 0.000 0.434 26 L N 0.222 121.320 121.223 -0.208 0.000 2.013 26 L HA -0.365 3.871 4.340 -0.174 0.000 0.212 26 L C 1.937 178.681 176.870 -0.209 0.000 1.073 26 L CA 3.183 57.885 54.840 -0.230 0.000 0.753 26 L CB -0.895 40.962 42.059 -0.336 0.000 0.890 26 L HN 0.155 8.129 8.230 -0.239 0.113 0.432 27 G N -2.241 106.434 108.800 -0.209 0.000 2.511 27 G HA2 -0.485 3.447 3.960 -0.048 0.000 0.216 27 G HA3 -0.485 3.449 3.960 -0.044 0.000 0.216 27 G C 0.623 175.496 174.900 -0.046 0.000 1.218 27 G CA 1.880 46.928 45.100 -0.086 0.000 0.788 27 G HN 0.371 8.401 8.290 -0.250 0.110 0.560 28 E N 1.754 121.921 120.200 -0.054 0.000 2.114 28 E HA -0.452 3.901 4.350 0.005 0.000 0.199 28 E C 1.985 178.568 176.600 -0.029 0.000 1.008 28 E CA 3.149 59.532 56.400 -0.028 0.000 0.810 28 E CB -0.094 29.580 29.700 -0.043 0.000 0.739 28 E HN -0.453 7.857 8.360 -0.083 0.000 0.456 29 E N -0.605 119.561 120.200 -0.056 0.000 2.072 29 E HA -0.271 4.054 4.350 -0.041 0.000 0.191 29 E C 2.668 179.236 176.600 -0.052 0.000 0.985 29 E CA 2.670 59.038 56.400 -0.054 0.000 0.801 29 E CB -0.047 29.612 29.700 -0.068 0.000 0.750 29 E HN -0.119 8.183 8.360 -0.078 0.011 0.452 30 L N -0.859 120.329 121.223 -0.058 0.000 2.093 30 L HA -0.313 3.990 4.340 -0.062 0.000 0.208 30 L C 2.628 179.450 176.870 -0.080 0.000 1.085 30 L CA 2.865 57.670 54.840 -0.058 0.000 0.755 30 L CB 0.036 42.077 42.059 -0.030 0.000 0.904 30 L HN 0.216 8.218 8.230 -0.069 0.187 0.435 31 L N -1.338 119.858 121.223 -0.044 0.000 2.141 31 L HA -0.298 4.001 4.340 -0.185 -0.070 0.209 31 L C 2.075 178.933 176.870 -0.020 0.000 1.094 31 L CA 2.165 56.987 54.840 -0.031 0.000 0.763 31 L CB -1.801 40.331 42.059 0.121 0.000 0.908 31 L HN 0.318 8.538 8.230 -0.016 0.000 0.437 32 A N -2.520 120.293 122.820 -0.012 0.000 2.125 32 A HA -0.246 4.087 4.320 0.022 0.000 0.219 32 A C 1.510 179.075 177.584 -0.032 0.000 1.156 32 A CA 2.471 54.504 52.037 -0.007 0.000 0.671 32 A CB -0.734 18.258 19.000 -0.012 0.000 0.794 32 A HN -0.146 7.872 8.150 -0.017 0.122 0.459 33 Q N -3.218 116.538 119.800 -0.072 0.000 2.259 33 Q HA -0.011 4.293 4.340 -0.060 0.000 0.201 33 Q C 0.726 176.634 176.000 -0.153 0.000 0.938 33 Q CA 0.371 56.120 55.803 -0.089 0.000 0.872 33 Q CB 1.469 30.156 28.738 -0.084 0.000 0.971 33 Q HN -0.197 7.825 8.270 -0.085 0.197 0.494 34 G N -2.548 106.075 108.800 -0.294 0.000 2.200 34 G HA2 -0.207 3.290 3.960 -0.900 0.000 0.145 34 G HA3 -0.207 3.459 3.960 -0.490 0.000 0.145 34 G C -0.895 173.422 174.900 -0.971 0.000 1.021 34 G CA -0.479 44.208 45.100 -0.688 0.000 0.720 34 G HN -0.056 7.891 8.290 -0.249 0.194 0.494 35 D N 2.857 122.957 120.400 -0.500 0.000 2.994 35 D HA 0.254 4.708 4.640 -0.310 0.000 0.240 35 D C 0.475 176.662 176.300 -0.188 0.000 1.195 35 D CA -2.216 51.601 54.000 -0.305 0.000 0.957 35 D CB -1.599 39.126 40.800 -0.126 0.000 1.105 35 D HN -0.176 7.900 8.370 -0.327 0.098 0.477 36 Y N 0.716 121.030 120.300 0.022 0.000 2.132 36 Y HA -0.578 3.989 4.550 0.028 0.000 0.280 36 Y C 1.999 177.913 175.900 0.023 0.000 1.193 36 Y CA 2.846 60.960 58.100 0.023 0.000 1.157 36 Y CB -1.041 37.428 38.460 0.015 0.000 0.966 36 Y HN -0.287 7.233 8.280 -1.118 0.089 0.511 37 E N -2.308 117.979 120.200 0.145 0.000 2.085 37 E HA -0.367 4.035 4.350 0.086 0.000 0.194 37 E C 2.672 179.300 176.600 0.046 0.000 0.994 37 E CA 2.874 59.322 56.400 0.079 0.000 0.801 37 E CB -1.318 28.411 29.700 0.049 0.000 0.743 37 E HN 0.201 8.615 8.360 0.122 0.019 0.453 38 K N -1.364 119.060 120.400 0.040 0.000 2.155 38 K HA -0.110 4.187 4.320 -0.038 0.000 0.203 38 K C 2.333 179.004 176.600 0.118 0.000 1.052 38 K CA 2.248 58.561 56.287 0.044 0.000 0.948 38 K CB -0.285 32.271 32.500 0.094 0.000 0.728 38 K HN -0.529 7.857 8.250 0.029 -0.119 0.448 39 G N -0.492 108.387 108.800 0.131 0.000 2.422 39 G HA2 -0.254 3.807 3.960 0.168 0.000 0.218 39 G HA3 -0.254 3.790 3.960 0.141 0.000 0.218 39 G C 1.655 176.630 174.900 0.125 0.000 1.146 39 G CA 2.224 47.411 45.100 0.145 0.000 0.769 39 G HN -0.093 8.162 8.290 0.109 0.101 0.547 40 V N 2.291 122.263 119.914 0.098 0.000 2.295 40 V HA -0.488 3.684 4.120 0.085 0.000 0.246 40 V C 1.679 177.806 176.094 0.054 0.000 1.049 40 V CA 4.831 67.174 62.300 0.072 0.000 1.024 40 V CB -0.249 31.604 31.823 0.050 0.000 0.648 40 V HN -0.016 8.143 8.190 0.101 0.092 0.447 41 D N -0.943 119.463 120.400 0.010 0.000 2.084 41 D HA -0.326 4.303 4.640 -0.018 0.000 0.194 41 D C 2.244 178.526 176.300 -0.031 0.000 0.990 41 D CA 3.432 57.403 54.000 -0.048 0.000 0.826 41 D CB 0.067 40.781 40.800 -0.143 0.000 0.971 41 D HN -0.645 7.730 8.370 0.008 0.000 0.453 42 H N -0.103 118.991 119.070 0.040 0.000 2.387 42 H HA -0.201 4.513 4.556 0.045 -0.130 0.299 42 H C 2.742 178.087 175.328 0.029 0.000 1.090 42 H CA 3.150 59.214 56.048 0.026 0.000 1.332 42 H CB 0.054 29.809 29.762 -0.012 0.000 1.386 42 H HN 0.202 8.475 8.280 -0.011 0.000 0.516 43 L N -0.201 121.115 121.223 0.155 0.000 2.056 43 L HA -0.289 4.103 4.340 0.087 0.000 0.207 43 L C 1.586 178.538 176.870 0.137 0.000 1.078 43 L CA 3.514 58.424 54.840 0.117 0.000 0.749 43 L CB -0.452 41.672 42.059 0.110 0.000 0.901 43 L HN 0.475 8.686 8.230 0.150 0.109 0.433 44 T N 1.201 115.825 114.554 0.117 0.000 2.737 44 T HA -0.506 3.912 4.350 0.113 0.000 0.269 44 T C 2.413 177.196 174.700 0.138 0.000 1.040 44 T CA 5.334 67.499 62.100 0.109 0.000 1.142 44 T CB -0.644 68.266 68.868 0.071 0.000 0.861 44 T HN 0.336 8.464 8.240 0.099 0.171 0.456 45 N N 0.971 119.767 118.700 0.161 0.000 2.142 45 N HA -0.261 4.596 4.740 0.195 0.000 0.186 45 N C 1.598 177.296 175.510 0.314 0.000 1.023 45 N CA 3.301 56.489 53.050 0.230 0.000 0.852 45 N CB 0.157 38.810 38.487 0.278 0.000 0.998 45 N HN -0.214 8.133 8.380 0.141 0.118 0.424 46 A N 0.858 123.850 122.820 0.287 0.000 1.908 46 A HA -0.292 4.355 4.320 0.546 0.000 0.218 46 A C 2.189 180.053 177.584 0.466 0.000 1.181 46 A CA 3.012 55.304 52.037 0.424 0.000 0.627 46 A CB -0.428 18.680 19.000 0.180 0.000 0.818 46 A HN -0.054 8.134 8.150 0.210 0.088 0.445 47 I N -1.963 118.784 120.570 0.295 0.000 2.286 47 I HA -0.470 3.821 4.170 0.201 0.000 0.248 47 I C 1.730 177.926 176.117 0.131 0.000 1.115 47 I CA 3.132 64.551 61.300 0.197 0.000 1.392 47 I CB -0.579 37.511 38.000 0.150 0.000 1.065 47 I HN -0.028 8.256 8.210 0.246 0.073 0.418 48 A N -0.584 122.324 122.820 0.148 0.000 2.019 48 A HA -0.105 4.257 4.320 0.071 0.000 0.219 48 A C 1.345 178.978 177.584 0.082 0.000 1.164 48 A CA 3.057 55.157 52.037 0.104 0.000 0.644 48 A CB -0.516 18.549 19.000 0.109 0.000 0.805 48 A HN -0.216 7.910 8.150 0.185 0.136 0.449 49 V N -7.161 112.832 119.914 0.132 0.000 3.471 49 V HA 0.125 4.256 4.120 0.018 0.000 0.258 49 V C 0.247 176.292 176.094 -0.082 0.000 1.192 49 V CA 0.699 63.042 62.300 0.071 0.000 1.116 49 V CB -0.248 31.715 31.823 0.234 0.000 0.792 49 V HN -0.488 7.715 8.190 0.227 0.124 0.459 50 C N -0.098 119.106 119.300 -0.160 0.000 2.564 50 C HA -0.100 4.051 4.460 -0.515 0.000 0.281 50 C C 1.212 176.106 174.990 -0.161 0.000 1.314 50 C CA 0.714 59.516 59.018 -0.361 0.000 1.706 50 C CB 1.944 29.373 27.740 -0.517 0.000 2.109 50 C HN -0.253 7.851 8.230 -0.015 0.117 0.502 51 G N -0.106 108.656 108.800 -0.063 0.000 2.162 51 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.260 51 G HA3 -0.366 3.571 3.960 -0.038 0.000 0.260 51 G C -1.221 173.667 174.900 -0.020 0.000 0.976 51 G CA 0.368 45.451 45.100 -0.030 0.000 0.655 51 G HN 0.188 8.353 8.290 -0.026 0.110 0.533 52 Q N 0.468 120.254 119.800 -0.022 0.000 3.075 52 Q HA 0.497 4.840 4.340 0.006 0.000 0.318 52 Q C -1.657 174.363 176.000 0.034 0.000 0.907 52 Q CA -3.384 52.418 55.803 -0.001 0.000 0.882 52 Q CB -0.140 28.586 28.738 -0.020 0.000 1.386 52 Q HN -0.581 7.594 8.270 -0.042 0.070 0.408 53 P HA -0.360 4.128 4.420 0.113 0.000 0.214 53 P C 1.447 178.793 177.300 0.078 0.000 1.163 53 P CA 2.242 65.393 63.100 0.086 0.000 0.889 53 P CB 0.284 32.037 31.700 0.088 0.000 0.790 54 Q N -2.422 117.413 119.800 0.059 0.000 2.112 54 Q HA -0.441 3.932 4.340 0.056 0.000 0.206 54 Q C 2.599 178.617 176.000 0.029 0.000 0.987 54 Q CA 3.552 59.383 55.803 0.047 0.000 0.858 54 Q CB -1.188 27.573 28.738 0.039 0.000 0.905 54 Q HN 0.451 8.754 8.270 0.054 0.000 0.420 55 Q N -0.239 119.580 119.800 0.032 0.000 2.050 55 Q HA -0.240 4.110 4.340 0.016 0.000 0.202 55 Q C 2.334 178.354 176.000 0.035 0.000 0.980 55 Q CA 2.669 58.488 55.803 0.027 0.000 0.840 55 Q CB -0.879 27.876 28.738 0.028 0.000 0.898 55 Q HN -0.608 7.672 8.270 0.034 0.011 0.424 56 L N -0.108 121.156 121.223 0.069 0.000 2.083 56 L HA -0.282 4.111 4.340 0.089 0.000 0.209 56 L C 1.882 178.754 176.870 0.004 0.000 1.083 56 L CA 3.017 57.910 54.840 0.087 0.000 0.752 56 L CB -0.262 41.914 42.059 0.194 0.000 0.899 56 L HN -0.678 7.600 8.230 0.080 0.000 0.433 57 L N -2.513 118.701 121.223 -0.015 0.000 2.083 57 L HA -0.547 3.663 4.340 -0.216 0.000 0.209 57 L C 2.360 179.114 176.870 -0.194 0.000 1.083 57 L CA 3.186 57.944 54.840 -0.137 0.000 0.752 57 L CB -0.817 41.205 42.059 -0.062 0.000 0.899 57 L HN 0.370 8.429 8.230 0.028 0.188 0.433 58 Q N -1.226 118.516 119.800 -0.096 0.000 2.079 58 Q HA -0.333 3.941 4.340 -0.110 0.000 0.200 58 Q C 2.963 178.912 176.000 -0.085 0.000 0.974 58 Q CA 3.138 58.889 55.803 -0.086 0.000 0.840 58 Q CB -0.035 28.679 28.738 -0.039 0.000 0.898 58 Q HN -0.216 8.025 8.270 -0.048 0.000 0.430 59 V N 1.114 120.993 119.914 -0.059 0.000 2.515 59 V HA -0.371 3.725 4.120 -0.041 0.000 0.250 59 V C 1.581 177.628 176.094 -0.077 0.000 1.058 59 V CA 3.719 65.991 62.300 -0.047 0.000 1.064 59 V CB -0.091 31.727 31.823 -0.008 0.000 0.675 59 V HN -0.253 7.834 8.190 -0.040 0.079 0.461 60 L N -1.933 119.218 121.223 -0.120 0.000 2.179 60 L HA -0.218 4.058 4.340 -0.107 0.000 0.208 60 L C 2.187 178.944 176.870 -0.188 0.000 1.096 60 L CA 2.958 57.708 54.840 -0.150 0.000 0.779 60 L CB -0.889 41.053 42.059 -0.195 0.000 0.922 60 L HN 0.219 8.264 8.230 -0.126 0.110 0.443 61 Q N -1.022 118.636 119.800 -0.237 0.000 2.245 61 Q HA -0.252 3.951 4.340 -0.228 0.000 0.201 61 Q C 1.630 177.563 176.000 -0.112 0.000 0.955 61 Q CA 2.669 58.344 55.803 -0.213 0.000 0.870 61 Q CB 0.393 28.985 28.738 -0.244 0.000 0.945 61 Q HN -0.156 7.874 8.270 -0.242 0.095 0.461 62 Q N -4.326 115.420 119.800 -0.090 0.000 2.376 62 Q HA -0.024 4.286 4.340 -0.049 0.000 0.206 62 Q C 1.835 177.807 176.000 -0.047 0.000 0.921 62 Q CA 1.746 57.515 55.803 -0.057 0.000 0.911 62 Q CB 0.064 28.774 28.738 -0.046 0.000 1.032 62 Q HN -0.499 7.683 8.270 -0.100 0.027 0.510 63 T N 1.235 115.757 114.554 -0.053 0.000 2.942 63 T HA -0.114 4.215 4.350 -0.034 0.000 0.265 63 T C -0.441 174.236 174.700 -0.037 0.000 1.062 63 T CA 2.081 64.156 62.100 -0.042 0.000 1.139 63 T CB 1.010 69.850 68.868 -0.045 0.000 0.883 63 T HN -0.508 7.692 8.240 -0.068 0.000 0.468 64 L N -4.472 116.725 121.223 -0.043 0.000 2.672 64 L HA 0.621 4.947 4.340 -0.024 0.000 0.256 64 L C -3.338 173.514 176.870 -0.031 0.000 0.946 64 L CA -2.176 52.646 54.840 -0.030 0.000 0.889 64 L CB 0.789 42.836 42.059 -0.021 0.000 1.441 64 L HN -0.839 7.356 8.230 -0.057 0.000 0.418 65 P HA 0.208 4.619 4.420 -0.014 0.000 0.264 65 P C -1.799 175.508 177.300 0.013 0.000 1.229 65 P CA -1.192 61.905 63.100 -0.005 0.000 0.780 65 P CB -0.766 30.936 31.700 0.003 0.000 0.808 66 P HA 0.324 4.777 4.420 0.055 0.000 0.294 66 P C -0.832 176.551 177.300 0.139 0.000 1.389 66 P CA -2.421 60.725 63.100 0.078 0.000 0.875 66 P CB -0.253 31.486 31.700 0.065 0.000 1.018 67 P HA -0.064 4.379 4.420 0.038 0.000 0.218 67 P C 0.853 178.157 177.300 0.007 0.000 1.152 67 P CA 1.784 64.896 63.100 0.020 0.000 0.826 67 P CB 0.210 31.879 31.700 -0.051 0.000 0.790 68 V N -1.072 118.860 119.914 0.030 0.000 2.287 68 V HA -0.456 3.649 4.120 -0.025 0.000 0.248 68 V C 1.780 177.925 176.094 0.085 0.000 1.053 68 V CA 4.146 66.474 62.300 0.047 0.000 1.027 68 V CB -0.280 31.614 31.823 0.119 0.000 0.646 68 V HN -0.226 7.991 8.190 0.045 0.000 0.447 69 F N -0.046 119.904 119.950 -0.000 0.000 2.087 69 F HA -0.477 4.059 4.527 0.015 0.000 0.299 69 F C 1.565 177.364 175.800 -0.002 0.000 1.100 69 F CA 3.718 61.721 58.000 0.005 0.000 1.226 69 F CB -0.565 38.437 39.000 0.003 0.000 0.983 69 F HN -0.222 8.245 8.300 0.278 0.000 0.479 70 Q N -2.547 117.095 119.800 -0.263 0.000 2.135 70 Q HA -0.336 3.625 4.340 -0.632 0.000 0.204 70 Q C 2.416 178.263 176.000 -0.255 0.000 0.981 70 Q CA 3.281 58.874 55.803 -0.350 0.000 0.856 70 Q CB -0.675 27.988 28.738 -0.125 0.000 0.902 70 Q HN -0.170 8.035 8.270 0.054 0.097 0.425 71 M N -1.339 118.169 119.600 -0.153 0.000 2.288 71 M HA -0.303 4.115 4.480 -0.103 0.000 0.266 71 M C 2.021 178.264 176.300 -0.094 0.000 1.072 71 M CA 2.963 58.201 55.300 -0.102 0.000 1.132 71 M CB 0.051 32.611 32.600 -0.066 0.000 1.386 71 M HN -0.323 7.763 8.290 -0.112 0.137 0.432 72 L N 1.950 123.112 121.223 -0.102 0.000 2.046 72 L HA -0.312 4.012 4.340 -0.026 0.000 0.208 72 L C 1.286 178.078 176.870 -0.129 0.000 1.077 72 L CA 3.651 58.449 54.840 -0.071 0.000 0.747 72 L CB -0.594 41.464 42.059 -0.003 0.000 0.896 72 L HN 0.355 8.415 8.230 -0.106 0.106 0.432 73 L N -3.345 117.720 121.223 -0.264 0.000 2.275 73 L HA -0.247 3.984 4.340 -0.180 0.000 0.215 73 L C 1.771 178.551 176.870 -0.150 0.000 1.119 73 L CA 2.682 57.373 54.840 -0.248 0.000 0.790 73 L CB -0.666 41.155 42.059 -0.396 0.000 0.919 73 L HN -0.024 7.894 8.230 -0.387 0.080 0.443 74 T N -1.288 113.188 114.554 -0.130 0.000 3.051 74 T HA -0.041 4.262 4.350 -0.078 0.000 0.255 74 T C 1.033 175.699 174.700 -0.056 0.000 1.085 74 T CA 1.736 63.786 62.100 -0.085 0.000 1.109 74 T CB 0.144 68.964 68.868 -0.080 0.000 0.921 74 T HN -0.793 7.178 8.240 -0.149 0.179 0.488 75 K N 0.249 120.618 120.400 -0.051 0.000 2.103 75 K HA -0.106 4.200 4.320 -0.022 0.000 0.204 75 K C 2.011 178.597 176.600 -0.024 0.000 1.052 75 K CA 1.731 58.001 56.287 -0.028 0.000 0.945 75 K CB -0.187 32.303 32.500 -0.016 0.000 0.722 75 K HN -0.322 7.779 8.250 -0.066 0.110 0.443 76 L N -0.279 120.926 121.223 -0.029 0.000 1.944 76 L HA -0.209 4.124 4.340 -0.010 0.000 0.218 76 L C -0.670 176.190 176.870 -0.018 0.000 1.075 76 L CA 2.085 56.913 54.840 -0.020 0.000 0.767 76 L CB -1.663 40.383 42.059 -0.022 0.000 0.890 76 L HN -0.431 7.773 8.230 -0.043 0.000 0.434 77 P HA 0.118 4.530 4.420 -0.013 0.000 0.282 77 P C -1.446 175.843 177.300 -0.018 0.000 1.249 77 P CA -0.263 62.825 63.100 -0.019 0.000 0.806 77 P CB 0.924 32.610 31.700 -0.023 0.000 0.984 78 T N -0.708 113.838 114.554 -0.013 0.000 3.176 78 T HA 0.026 4.368 4.350 -0.013 0.000 0.259 78 T C 1.521 176.215 174.700 -0.010 0.000 0.978 78 T CA 1.486 63.579 62.100 -0.012 0.000 1.050 78 T CB 1.397 70.260 68.868 -0.008 0.000 1.136 78 T HN 0.109 8.342 8.240 -0.011 0.000 0.465 79 I N 1.605 122.170 120.570 -0.009 0.000 2.163 79 I HA -0.342 3.824 4.170 -0.007 0.000 0.243 79 I C 1.644 177.756 176.117 -0.009 0.000 1.085 79 I CA 3.089 64.385 61.300 -0.007 0.000 1.347 79 I CB -0.583 37.414 38.000 -0.006 0.000 1.044 79 I HN -0.145 8.060 8.210 -0.008 0.000 0.408 80 S N -0.891 114.803 115.700 -0.010 0.000 2.372 80 S HA -0.428 4.037 4.470 -0.010 0.000 0.227 80 S C 1.699 176.291 174.600 -0.013 0.000 1.044 80 S CA 3.242 61.435 58.200 -0.012 0.000 1.050 80 S CB -0.605 62.586 63.200 -0.015 0.000 0.901 80 S HN -0.093 8.210 8.310 -0.011 0.000 0.447 81 Q N -0.597 119.194 119.800 -0.015 0.000 2.135 81 Q HA -0.366 3.964 4.340 -0.016 0.000 0.204 81 Q C 2.060 178.054 176.000 -0.011 0.000 0.981 81 Q CA 3.297 59.091 55.803 -0.015 0.000 0.856 81 Q CB -0.411 28.317 28.738 -0.017 0.000 0.902 81 Q HN 0.423 8.684 8.270 -0.016 0.000 0.425 82 R N -1.041 119.453 120.500 -0.010 0.000 2.096 82 R HA -0.230 4.105 4.340 -0.007 0.000 0.235 82 R C 1.993 178.289 176.300 -0.007 0.000 1.127 82 R CA 2.920 59.016 56.100 -0.007 0.000 0.968 82 R CB -0.375 29.921 30.300 -0.006 0.000 0.861 82 R HN -0.752 7.399 8.270 -0.010 0.113 0.440 83 I N -2.205 118.361 120.570 -0.007 0.000 2.142 83 I HA -0.304 3.863 4.170 -0.005 0.000 0.240 83 I C 1.843 177.956 176.117 -0.006 0.000 1.078 83 I CA 1.769 63.066 61.300 -0.006 0.000 1.343 83 I CB -0.910 37.087 38.000 -0.006 0.000 1.046 83 I HN -0.389 7.732 8.210 -0.008 0.084 0.405 84 V N 0.870 120.779 119.914 -0.008 0.000 2.287 84 V HA -0.435 3.680 4.120 -0.007 0.000 0.248 84 V C 1.888 177.977 176.094 -0.008 0.000 1.053 84 V CA 4.273 66.568 62.300 -0.008 0.000 1.027 84 V CB -0.365 31.452 31.823 -0.011 0.000 0.646 84 V HN -0.335 7.850 8.190 -0.009 0.000 0.447 85 S N -1.603 114.092 115.700 -0.008 0.000 3.033 85 S HA -0.142 4.394 4.470 -0.007 -0.069 0.258 85 S C -1.358 173.239 174.600 -0.006 0.000 1.207 85 S CA 1.300 59.496 58.200 -0.007 0.000 1.248 85 S CB -1.525 61.671 63.200 -0.007 0.000 0.932 85 S HN -0.237 8.068 8.310 -0.009 0.000 0.472 86 A N -0.949 121.867 122.820 -0.005 0.000 1.838 86 A HA 0.059 4.377 4.320 -0.004 0.000 0.193 86 A C 1.256 178.838 177.584 -0.004 0.000 1.607 86 A CA 0.862 52.896 52.037 -0.004 0.000 1.618 86 A CB 0.149 19.147 19.000 -0.004 0.000 1.539 86 A HN 0.030 8.052 8.150 -0.005 0.124 0.618 87 Q N 3.037 122.835 119.800 -0.004 0.000 2.103 87 Q HA -0.316 4.022 4.340 -0.003 0.000 0.213 87 Q C 1.126 177.124 176.000 -0.003 0.000 1.008 87 Q CA 3.101 58.902 55.803 -0.004 0.000 0.879 87 Q CB 0.403 29.139 28.738 -0.004 0.000 0.946 87 Q HN 0.466 8.733 8.270 -0.004 0.000 0.413 88 S N -4.657 111.041 115.700 -0.004 0.000 2.809 88 S HA 0.234 4.702 4.470 -0.003 0.000 0.248 88 S C -0.975 173.622 174.600 -0.004 0.000 1.071 88 S CA -0.980 57.218 58.200 -0.004 0.000 1.059 88 S CB 1.348 64.546 63.200 -0.004 0.000 0.923 88 S HN -0.601 7.694 8.310 -0.004 0.013 0.516 89 L N -3.050 118.170 121.223 -0.004 0.000 3.829 89 L HA -0.517 3.821 4.340 -0.004 0.000 0.440 89 L C 0.416 177.283 176.870 -0.005 0.000 1.192 89 L CA 0.766 55.603 54.840 -0.004 0.000 0.848 89 L CB -2.670 39.387 42.059 -0.003 0.000 1.744 89 L HN -0.090 7.928 8.230 -0.004 0.210 0.920 90 G N -2.220 106.577 108.800 -0.006 0.000 3.079 90 G HA2 -0.458 3.553 3.960 -0.008 0.000 0.214 90 G HA3 -0.458 3.498 3.960 -0.007 0.000 0.214 90 G C -1.424 173.472 174.900 -0.007 0.000 1.335 90 G CA -0.073 45.023 45.100 -0.007 0.000 0.822 90 G HN 0.269 8.542 8.290 -0.006 0.014 0.545 91 E N 0.935 121.132 120.200 -0.006 0.000 2.375 91 E HA 0.209 4.556 4.350 -0.005 0.000 0.280 91 E C -2.477 174.120 176.600 -0.004 0.000 0.972 91 E CA -0.615 55.782 56.400 -0.005 0.000 0.782 91 E CB 2.512 32.209 29.700 -0.006 0.000 1.229 91 E HN -0.485 7.807 8.360 -0.005 0.064 0.439 92 D N 1.268 121.666 120.400 -0.004 0.000 2.583 92 D HA 0.229 4.867 4.640 -0.003 0.000 0.248 92 D C -1.305 174.993 176.300 -0.003 0.000 1.209 92 D CA -1.071 52.927 54.000 -0.003 0.000 0.848 92 D CB 2.369 43.168 40.800 -0.003 0.000 1.431 92 D HN -0.017 8.351 8.370 -0.004 0.000 0.436 93 D N 0.513 120.912 120.400 -0.002 0.000 2.451 93 D HA 0.185 4.824 4.640 -0.002 0.000 0.259 93 D C -0.617 175.682 176.300 -0.002 0.000 1.201 93 D CA -0.344 53.655 54.000 -0.002 0.000 1.028 93 D CB 0.732 41.531 40.800 -0.002 0.000 1.095 93 D HN -0.252 8.117 8.370 -0.002 0.000 0.539 94 V N -2.072 117.841 119.914 -0.001 0.000 2.971 94 V HA 0.150 4.269 4.120 -0.001 0.000 0.309 94 V C -1.216 174.877 176.094 -0.001 0.000 1.130 94 V CA -0.314 61.985 62.300 -0.001 0.000 0.964 94 V CB 1.566 33.389 31.823 -0.001 0.000 1.029 94 V HN -0.047 8.142 8.190 -0.001 0.000 0.427 95 E N 0.000 120.200 120.200 -0.001 0.000 2.725 95 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 95 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 95 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 95 E HN 0.000 8.360 8.360 -0.001 0.000 0.440