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 2jua_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYGKLNDLLE DLQEVLKHVN QHWQGGQKNM NKVDHHLQNV IEDIHDFMQG DATA SEQUENCE GGSGGKLQEM MKEFQQVLDE IKQQLQGGDN SLHNVHENIK EIFHHLEELV DATA SEQUENCE HR 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 4.127 4.480 -0.588 0.000 0.227 1 M C 0.000 176.169 176.300 -0.218 0.000 1.140 1 M CA 0.000 55.104 55.300 -0.327 0.000 0.988 1 M CB 0.000 32.515 32.600 -0.142 0.000 1.302 2 Y N 1.208 121.562 120.300 0.090 0.000 2.036 2 Y HA -0.208 4.376 4.550 0.057 0.000 0.273 2 Y C 0.177 176.117 175.900 0.067 0.000 1.135 2 Y CA 0.534 58.678 58.100 0.073 0.000 1.106 2 Y CB -0.474 38.034 38.460 0.080 0.000 0.976 2 Y HN -0.161 6.910 8.280 -2.016 0.000 0.483 3 G N -3.528 105.361 108.800 0.148 0.000 2.705 3 G HA2 -0.245 3.742 3.960 0.046 0.000 0.193 3 G HA3 -0.245 3.767 3.960 0.087 0.000 0.193 3 G C 0.826 175.795 174.900 0.115 0.000 1.015 3 G CA -0.361 44.795 45.100 0.093 0.000 0.743 3 G HN -0.250 8.132 8.290 0.152 0.000 0.476 4 K N 1.337 121.848 120.400 0.184 0.000 2.163 4 K HA -0.308 4.059 4.320 0.079 0.000 0.210 4 K C 1.862 178.505 176.600 0.072 0.000 1.048 4 K CA 2.555 58.916 56.287 0.123 0.000 0.928 4 K CB -0.558 32.033 32.500 0.152 0.000 0.716 4 K HN 0.117 8.530 8.250 0.273 0.000 0.459 5 L N -0.853 120.423 121.223 0.087 0.000 1.991 5 L HA -0.394 3.934 4.340 -0.020 0.000 0.221 5 L C 1.999 178.855 176.870 -0.023 0.000 1.079 5 L CA 2.758 57.608 54.840 0.018 0.000 0.778 5 L CB -2.158 39.937 42.059 0.059 0.000 0.893 5 L HN -0.041 8.262 8.230 0.159 0.022 0.437 6 N N -1.152 117.525 118.700 -0.038 0.000 2.133 6 N HA -0.479 4.156 4.740 -0.175 0.000 0.193 6 N C 2.588 178.062 175.510 -0.061 0.000 1.012 6 N CA 2.882 55.878 53.050 -0.091 0.000 0.871 6 N CB -1.267 37.182 38.487 -0.063 0.000 1.011 6 N HN 0.118 8.494 8.380 -0.006 0.000 0.435 7 D N 0.608 120.989 120.400 -0.031 0.000 2.117 7 D HA -0.192 4.424 4.640 -0.040 0.000 0.197 7 D C 2.297 178.569 176.300 -0.048 0.000 0.987 7 D CA 2.722 56.699 54.000 -0.038 0.000 0.829 7 D CB -0.048 40.733 40.800 -0.032 0.000 0.961 7 D HN 0.358 8.573 8.370 -0.010 0.149 0.460 8 L N -0.434 120.769 121.223 -0.034 0.000 2.044 8 L HA -0.185 4.144 4.340 -0.018 0.000 0.205 8 L C 2.175 179.046 176.870 0.002 0.000 1.075 8 L CA 2.482 57.318 54.840 -0.007 0.000 0.747 8 L CB -0.404 41.664 42.059 0.015 0.000 0.903 8 L HN 0.116 8.212 8.230 -0.025 0.118 0.435 9 L N -0.394 120.807 121.223 -0.037 0.000 1.961 9 L HA -0.529 3.783 4.340 -0.045 0.000 0.210 9 L C 1.598 178.429 176.870 -0.065 0.000 1.072 9 L CA 3.971 58.769 54.840 -0.071 0.000 0.749 9 L CB -0.293 41.661 42.059 -0.175 0.000 0.889 9 L HN 0.804 8.869 8.230 -0.049 0.135 0.432 10 E N -1.646 118.507 120.200 -0.079 0.000 2.070 10 E HA -0.403 4.087 4.350 -0.059 -0.176 0.197 10 E C 2.566 179.150 176.600 -0.027 0.000 1.004 10 E CA 3.096 59.462 56.400 -0.056 0.000 0.805 10 E CB -0.360 29.308 29.700 -0.054 0.000 0.744 10 E HN 0.431 8.611 8.360 -0.098 0.121 0.451 11 D N -0.962 119.425 120.400 -0.022 0.000 2.219 11 D HA -0.189 4.450 4.640 -0.002 0.000 0.205 11 D C 2.240 178.557 176.300 0.029 0.000 0.970 11 D CA 2.949 56.947 54.000 -0.005 0.000 0.851 11 D CB -0.393 40.389 40.800 -0.030 0.000 0.943 11 D HN -0.340 7.905 8.370 -0.033 0.106 0.488 12 L N -0.436 120.809 121.223 0.036 0.000 2.084 12 L HA -0.074 4.337 4.340 0.119 0.000 0.202 12 L C 0.848 177.740 176.870 0.035 0.000 1.074 12 L CA 2.918 57.800 54.840 0.070 0.000 0.757 12 L CB -0.040 42.059 42.059 0.066 0.000 0.918 12 L HN -0.225 7.775 8.230 0.015 0.240 0.444 13 Q N -1.296 118.504 119.800 0.001 0.000 2.226 13 Q HA -0.387 3.951 4.340 -0.004 0.000 0.204 13 Q C 2.338 178.349 176.000 0.017 0.000 0.975 13 Q CA 3.089 58.890 55.803 -0.003 0.000 0.866 13 Q CB -0.449 28.275 28.738 -0.023 0.000 0.915 13 Q HN 0.340 8.601 8.270 -0.014 0.000 0.440 14 E N -0.076 120.137 120.200 0.020 0.000 2.006 14 E HA -0.291 4.058 4.350 -0.003 0.000 0.192 14 E C 2.223 178.874 176.600 0.084 0.000 0.993 14 E CA 3.071 59.487 56.400 0.026 0.000 0.808 14 E CB -0.192 29.521 29.700 0.022 0.000 0.764 14 E HN -0.376 7.960 8.360 0.015 0.032 0.449 15 V N -1.416 118.561 119.914 0.106 0.000 2.428 15 V HA -0.463 3.767 4.120 0.183 0.000 0.255 15 V C 1.118 177.312 176.094 0.166 0.000 1.080 15 V CA 3.529 65.916 62.300 0.146 0.000 1.083 15 V CB -0.051 31.845 31.823 0.121 0.000 0.665 15 V HN -0.839 7.401 8.190 0.083 0.000 0.461 16 L N -2.830 118.472 121.223 0.131 0.000 2.156 16 L HA -0.125 4.331 4.340 0.192 0.000 0.208 16 L C 1.573 178.527 176.870 0.140 0.000 1.095 16 L CA 2.760 57.685 54.840 0.142 0.000 0.770 16 L CB -0.065 42.044 42.059 0.084 0.000 0.914 16 L HN -0.543 7.631 8.230 0.099 0.115 0.439 17 K N -0.980 119.480 120.400 0.100 0.000 2.076 17 K HA -0.271 4.088 4.320 0.064 0.000 0.204 17 K C 1.990 178.670 176.600 0.133 0.000 1.051 17 K CA 2.971 59.298 56.287 0.068 0.000 0.949 17 K CB -0.276 32.217 32.500 -0.011 0.000 0.726 17 K HN 0.251 8.394 8.250 0.081 0.156 0.443 18 H N -1.293 117.839 119.070 0.104 0.000 2.563 18 H HA -0.092 4.546 4.556 0.136 0.000 0.272 18 H C 1.066 176.510 175.328 0.193 0.000 1.005 18 H CA 1.608 57.739 56.048 0.138 0.000 1.171 18 H CB -0.041 29.791 29.762 0.116 0.000 1.351 18 H HN 0.121 8.408 8.280 0.197 0.112 0.602 19 V N -3.139 116.966 119.914 0.318 0.000 2.788 19 V HA -0.181 4.115 4.120 0.293 0.000 0.241 19 V C 1.218 177.545 176.094 0.388 0.000 1.083 19 V CA 1.704 64.197 62.300 0.322 0.000 1.103 19 V CB 0.973 32.981 31.823 0.309 0.000 0.800 19 V HN -0.632 7.579 8.190 0.272 0.141 0.476 20 N N 0.092 118.978 118.700 0.311 0.000 2.348 20 N HA -0.285 4.636 4.740 0.302 0.000 0.185 20 N C 1.534 177.154 175.510 0.182 0.000 1.019 20 N CA 2.748 55.940 53.050 0.236 0.000 0.880 20 N CB -0.219 38.331 38.487 0.105 0.000 0.965 20 N HN -0.317 8.217 8.380 0.255 0.000 0.437 21 Q N -3.732 116.163 119.800 0.159 0.000 2.402 21 Q HA 0.008 4.353 4.340 0.007 0.000 0.206 21 Q C 0.126 176.063 176.000 -0.105 0.000 0.919 21 Q CA 1.172 56.986 55.803 0.017 0.000 0.923 21 Q CB 1.147 29.884 28.738 -0.003 0.000 1.048 21 Q HN -0.561 7.785 8.270 0.209 0.050 0.515 22 H N -1.280 117.894 119.070 0.174 0.000 2.481 22 H HA 0.217 4.830 4.556 0.095 0.000 0.273 22 H C -1.806 173.598 175.328 0.126 0.000 1.145 22 H CA -1.237 54.879 56.048 0.114 0.000 0.964 22 H CB 0.749 30.542 29.762 0.052 0.000 1.722 22 H HN -0.423 7.856 8.280 0.287 0.172 0.573 23 W N -0.396 120.966 121.300 0.103 0.000 2.272 23 W HA -0.033 4.682 4.660 0.091 0.000 0.318 23 W C -1.585 174.969 176.519 0.058 0.000 1.255 23 W CA 0.474 57.865 57.345 0.077 0.000 1.200 23 W CB 0.649 30.139 29.460 0.050 0.000 1.170 23 W HN -0.013 8.325 8.180 0.368 0.064 0.549 24 Q N 4.500 124.307 119.800 0.012 0.000 2.391 24 Q HA 0.056 4.531 4.340 0.224 0.000 0.279 24 Q C -1.259 174.779 176.000 0.063 0.000 1.028 24 Q CA -0.684 55.186 55.803 0.111 0.000 0.836 24 Q CB 3.284 32.043 28.738 0.035 0.000 1.414 24 Q HN -0.256 7.754 8.270 -0.534 -0.061 0.397 25 G N -0.751 108.126 108.800 0.128 0.000 2.130 25 G HA2 -0.253 3.751 3.960 0.073 0.000 0.216 25 G HA3 -0.253 3.736 3.960 0.047 0.000 0.216 25 G C -1.502 173.513 174.900 0.192 0.000 0.999 25 G CA -0.084 45.077 45.100 0.102 0.000 0.686 25 G HN 0.458 8.831 8.290 0.139 0.000 0.515 26 G N -2.587 106.370 108.800 0.262 0.000 2.823 26 G HA2 -0.059 3.979 3.960 0.130 0.000 0.235 26 G HA3 -0.059 4.168 3.960 0.266 -0.108 0.235 26 G C -1.095 173.909 174.900 0.173 0.000 3.696 26 G CA -0.410 44.826 45.100 0.226 0.000 0.652 26 G HN -0.661 7.789 8.290 0.266 0.000 0.431 27 Q N 1.596 121.454 119.800 0.096 0.000 2.576 27 Q HA -0.256 4.051 4.340 -0.055 0.000 0.218 27 Q C 0.278 176.187 176.000 -0.152 0.000 0.983 27 Q CA 1.990 57.775 55.803 -0.030 0.000 0.920 27 Q CB -0.389 28.352 28.738 0.005 0.000 0.973 27 Q HN 0.464 8.798 8.270 0.105 0.000 0.528 28 K N -7.282 113.051 120.400 -0.112 0.000 2.314 28 K HA -0.052 4.184 4.320 -0.141 0.000 0.198 28 K C 0.837 177.302 176.600 -0.226 0.000 1.045 28 K CA 1.541 57.746 56.287 -0.137 0.000 0.988 28 K CB -0.183 32.276 32.500 -0.068 0.000 0.783 28 K HN -0.223 7.882 8.250 -0.035 0.124 0.484 29 N N 1.429 119.963 118.700 -0.276 0.000 2.207 29 N HA -0.131 4.465 4.740 -0.241 0.000 0.182 29 N C 1.526 176.521 175.510 -0.857 0.000 1.020 29 N CA 2.494 55.324 53.050 -0.367 0.000 0.858 29 N CB -0.142 38.353 38.487 0.014 0.000 0.991 29 N HN 0.137 8.284 8.380 -0.183 0.123 0.427 30 M N -0.359 118.367 119.600 -1.456 0.000 2.195 30 M HA -0.513 2.755 4.480 -2.020 0.000 0.254 30 M C 0.986 176.905 176.300 -0.634 0.000 1.083 30 M CA 4.247 58.730 55.300 -1.363 0.000 1.069 30 M CB -0.013 32.077 32.600 -0.849 0.000 1.364 30 M HN -0.424 6.980 8.290 -1.477 0.000 0.403 31 N N -1.857 116.574 118.700 -0.449 0.000 2.324 31 N HA -0.199 4.413 4.740 -0.213 0.000 0.192 31 N C 1.609 176.980 175.510 -0.232 0.000 1.046 31 N CA 2.167 55.062 53.050 -0.259 0.000 0.898 31 N CB 0.111 38.484 38.487 -0.189 0.000 1.079 31 N HN -0.764 7.297 8.380 -0.467 0.040 0.456 32 K N 0.706 120.956 120.400 -0.249 0.000 2.144 32 K HA -0.390 3.791 4.320 -0.231 0.000 0.209 32 K C 2.705 179.097 176.600 -0.346 0.000 1.047 32 K CA 3.166 59.290 56.287 -0.272 0.000 0.927 32 K CB -0.065 32.275 32.500 -0.267 0.000 0.716 32 K HN -0.698 7.402 8.250 -0.250 0.000 0.454 33 V N -5.884 113.845 119.914 -0.308 0.000 2.453 33 V HA -0.299 3.682 4.120 -0.231 0.000 0.247 33 V C 0.838 176.898 176.094 -0.057 0.000 1.048 33 V CA 3.868 66.064 62.300 -0.174 0.000 1.049 33 V CB -0.464 31.320 31.823 -0.066 0.000 0.672 33 V HN 0.459 8.302 8.190 -0.358 0.132 0.457 34 D N 0.478 120.814 120.400 -0.106 0.000 2.228 34 D HA -0.376 4.252 4.640 -0.021 0.000 0.203 34 D C 1.715 178.020 176.300 0.009 0.000 0.988 34 D CA 3.168 57.142 54.000 -0.044 0.000 0.864 34 D CB -0.262 40.494 40.800 -0.074 0.000 0.928 34 D HN -0.088 8.061 8.370 -0.202 0.101 0.469 35 H N -1.264 117.761 119.070 -0.075 0.000 2.482 35 H HA -0.089 4.457 4.556 -0.017 0.000 0.286 35 H C 2.170 177.549 175.328 0.086 0.000 1.017 35 H CA 3.035 59.073 56.048 -0.016 0.000 1.322 35 H CB 0.300 30.041 29.762 -0.034 0.000 1.426 35 H HN -0.558 7.625 8.280 0.049 0.127 0.546 36 H N 0.394 119.582 119.070 0.198 0.000 2.326 36 H HA -0.190 4.499 4.556 0.222 0.000 0.301 36 H C 2.571 177.865 175.328 -0.056 0.000 1.081 36 H CA 2.711 58.829 56.048 0.116 0.000 1.334 36 H CB -0.021 29.781 29.762 0.067 0.000 1.385 36 H HN -0.265 7.990 8.280 0.207 0.149 0.504 37 L N -1.348 119.904 121.223 0.049 0.000 2.049 37 L HA -0.325 3.868 4.340 -0.245 0.000 0.203 37 L C 2.063 178.848 176.870 -0.142 0.000 1.074 37 L CA 2.878 57.646 54.840 -0.120 0.000 0.749 37 L CB -0.063 41.947 42.059 -0.080 0.000 0.907 37 L HN -0.194 8.098 8.230 0.105 0.000 0.439 38 Q N -1.940 117.793 119.800 -0.111 0.000 2.182 38 Q HA -0.555 3.723 4.340 -0.103 0.000 0.213 38 Q C 2.495 178.393 176.000 -0.170 0.000 1.000 38 Q CA 3.468 59.189 55.803 -0.137 0.000 0.889 38 Q CB -0.465 28.177 28.738 -0.159 0.000 0.932 38 Q HN -0.290 7.937 8.270 -0.072 0.000 0.415 39 N N -1.975 116.591 118.700 -0.223 0.000 2.244 39 N HA -0.187 4.446 4.740 -0.178 0.000 0.183 39 N C 2.282 177.708 175.510 -0.139 0.000 1.016 39 N CA 2.693 55.630 53.050 -0.189 0.000 0.866 39 N CB -0.087 38.291 38.487 -0.182 0.000 0.980 39 N HN -0.646 7.583 8.380 -0.245 0.005 0.430 40 V N 0.118 119.921 119.914 -0.185 0.000 2.256 40 V HA -0.430 3.584 4.120 -0.176 0.000 0.240 40 V C 1.650 177.633 176.094 -0.185 0.000 1.036 40 V CA 3.715 65.870 62.300 -0.242 0.000 1.008 40 V CB -0.160 31.363 31.823 -0.501 0.000 0.648 40 V HN 0.202 8.129 8.190 -0.194 0.147 0.453 41 I N -1.177 119.275 120.570 -0.197 0.000 2.285 41 I HA -0.609 3.490 4.170 -0.118 0.000 0.253 41 I C 1.931 178.033 176.117 -0.025 0.000 1.104 41 I CA 3.773 65.007 61.300 -0.110 0.000 1.372 41 I CB -1.249 36.699 38.000 -0.087 0.000 1.057 41 I HN 0.167 8.131 8.210 -0.238 0.103 0.431 42 E N -1.392 118.793 120.200 -0.025 0.000 2.107 42 E HA -0.348 4.054 4.350 0.087 0.000 0.191 42 E C 1.717 178.351 176.600 0.057 0.000 0.982 42 E CA 2.796 59.214 56.400 0.030 0.000 0.809 42 E CB -0.431 29.259 29.700 -0.017 0.000 0.756 42 E HN -0.658 7.630 8.360 -0.070 0.030 0.459 43 D N -0.313 120.103 120.400 0.026 0.000 2.084 43 D HA -0.224 4.586 4.640 0.069 -0.129 0.194 43 D C 2.689 179.074 176.300 0.141 0.000 0.990 43 D CA 2.979 57.021 54.000 0.070 0.000 0.826 43 D CB -0.171 40.661 40.800 0.053 0.000 0.971 43 D HN 0.248 8.475 8.370 -0.022 0.130 0.453 44 I N 0.380 121.020 120.570 0.117 0.000 2.118 44 I HA -0.555 3.733 4.170 0.198 0.000 0.241 44 I C 2.244 178.484 176.117 0.205 0.000 1.070 44 I CA 4.063 65.451 61.300 0.147 0.000 1.327 44 I CB -0.189 37.843 38.000 0.053 0.000 1.034 44 I HN -0.611 7.630 8.210 0.051 0.000 0.405 45 H N -1.144 117.962 119.070 0.060 0.000 2.426 45 H HA -0.315 4.269 4.556 0.047 0.000 0.298 45 H C 1.267 176.628 175.328 0.055 0.000 1.107 45 H CA 2.723 58.798 56.048 0.045 0.000 1.298 45 H CB -0.284 29.485 29.762 0.012 0.000 1.377 45 H HN -0.434 7.949 8.280 0.173 0.000 0.519 46 D N -2.586 117.934 120.400 0.200 0.000 2.340 46 D HA -0.102 4.706 4.640 0.043 -0.142 0.220 46 D C 0.836 177.201 176.300 0.110 0.000 1.039 46 D CA 1.120 55.178 54.000 0.096 0.000 0.866 46 D CB -0.613 40.219 40.800 0.053 0.000 0.913 46 D HN -0.200 8.132 8.370 0.197 0.156 0.523 47 F N 1.324 121.300 119.950 0.042 0.000 2.473 47 F HA 0.252 4.792 4.527 0.022 0.000 0.294 47 F C 0.179 175.958 175.800 -0.034 0.000 1.103 47 F CA 1.923 59.937 58.000 0.022 0.000 1.442 47 F CB 1.797 40.827 39.000 0.050 0.000 1.097 47 F HN 0.093 8.353 8.300 0.330 0.238 0.547 48 M N -2.922 116.794 119.600 0.193 0.000 2.200 48 M HA -0.389 4.059 4.480 -0.053 0.000 0.265 48 M C 1.497 177.740 176.300 -0.095 0.000 1.066 48 M CA 2.977 58.287 55.300 0.017 0.000 1.127 48 M CB -0.798 31.840 32.600 0.062 0.000 1.379 48 M HN -0.764 7.675 8.290 0.247 0.000 0.420 49 Q N -0.237 119.528 119.800 -0.058 0.000 1.967 49 Q HA -0.313 3.986 4.340 -0.068 0.000 0.210 49 Q C 2.348 178.269 176.000 -0.131 0.000 1.005 49 Q CA 1.932 57.685 55.803 -0.084 0.000 0.862 49 Q CB -0.254 28.443 28.738 -0.069 0.000 0.939 49 Q HN -0.336 7.933 8.270 -0.003 0.000 0.417 50 G N -4.822 103.869 108.800 -0.181 0.000 3.088 50 G HA2 0.134 4.010 3.960 -0.141 0.000 0.212 50 G HA3 0.134 3.972 3.960 -0.203 0.000 0.212 50 G C -0.323 174.404 174.900 -0.288 0.000 1.173 50 G CA -0.759 44.220 45.100 -0.201 0.000 0.779 50 G HN 0.014 8.192 8.290 -0.186 0.000 0.540 51 G N -0.474 108.107 108.800 -0.365 0.000 2.449 51 G HA2 -0.378 3.399 3.960 -0.468 0.000 0.304 51 G HA3 -0.378 3.358 3.960 -0.372 0.000 0.304 51 G C -0.455 174.208 174.900 -0.395 0.000 0.962 51 G CA 0.975 45.819 45.100 -0.428 0.000 0.943 51 G HN -0.772 7.176 8.290 -0.305 0.159 0.514 52 G N -2.806 105.492 108.800 -0.837 0.000 3.853 52 G HA2 -0.057 3.574 3.960 -0.549 0.000 0.236 52 G HA3 -0.057 3.778 3.960 -0.208 0.000 0.236 52 G C -1.313 173.280 174.900 -0.511 0.000 3.905 52 G CA 0.053 44.810 45.100 -0.572 0.000 0.533 52 G HN -0.760 6.902 8.290 -1.005 0.025 0.246 53 S N 1.041 116.273 115.700 -0.780 0.000 2.582 53 S HA 0.105 4.463 4.470 -0.186 0.000 0.249 53 S C 1.639 176.236 174.600 -0.004 0.000 1.072 53 S CA -0.287 57.755 58.200 -0.264 0.000 1.115 53 S CB -0.686 62.398 63.200 -0.194 0.000 0.790 53 S HN -0.165 7.085 8.310 -1.768 0.000 0.459 54 G N 2.392 111.230 108.800 0.063 0.000 2.605 54 G HA2 -0.347 3.770 3.960 0.262 0.000 0.222 54 G HA3 -0.347 3.707 3.960 0.157 0.000 0.222 54 G C 0.636 175.607 174.900 0.118 0.000 1.092 54 G CA 1.536 46.737 45.100 0.169 0.000 0.730 54 G HN 0.251 8.435 8.290 -0.012 0.099 0.588 55 G N -2.256 106.585 108.800 0.068 0.000 2.595 55 G HA2 -0.073 3.928 3.960 0.068 0.000 0.213 55 G HA3 -0.073 3.909 3.960 0.036 0.000 0.213 55 G C 0.385 175.323 174.900 0.062 0.000 1.141 55 G CA 0.759 45.893 45.100 0.057 0.000 0.806 55 G HN 0.042 8.253 8.290 0.033 0.099 0.530 56 K N 0.106 120.544 120.400 0.063 0.000 2.356 56 K HA 0.184 4.537 4.320 0.055 0.000 0.195 56 K C 1.119 177.790 176.600 0.117 0.000 1.037 56 K CA 0.125 56.454 56.287 0.070 0.000 1.014 56 K CB 0.432 32.959 32.500 0.045 0.000 0.815 56 K HN 0.129 8.266 8.250 0.050 0.143 0.507 57 L N 0.591 121.919 121.223 0.174 0.000 2.034 57 L HA -0.133 4.631 4.340 0.213 -0.297 0.203 57 L C 0.774 177.754 176.870 0.183 0.000 1.074 57 L CA 2.842 57.814 54.840 0.220 0.000 0.748 57 L CB 0.200 42.442 42.059 0.305 0.000 0.905 57 L HN 0.561 8.863 8.230 0.173 0.032 0.439 58 Q N -3.181 116.718 119.800 0.166 0.000 2.528 58 Q HA -0.404 4.040 4.340 0.173 0.000 0.217 58 Q C 2.278 178.352 176.000 0.123 0.000 0.988 58 Q CA 2.423 58.316 55.803 0.149 0.000 0.900 58 Q CB -1.172 27.642 28.738 0.127 0.000 0.947 58 Q HN -0.354 8.017 8.270 0.168 0.000 0.502 59 E N -1.628 118.636 120.200 0.107 0.000 2.030 59 E HA -0.126 4.263 4.350 0.065 0.000 0.189 59 E C 2.191 178.829 176.600 0.063 0.000 0.974 59 E CA 2.268 58.712 56.400 0.073 0.000 0.807 59 E CB -0.594 29.140 29.700 0.057 0.000 0.771 59 E HN 0.304 8.581 8.360 0.117 0.153 0.451 60 M N -1.634 118.006 119.600 0.067 0.000 2.460 60 M HA -0.083 4.385 4.480 -0.020 0.000 0.263 60 M C 1.744 178.082 176.300 0.063 0.000 1.071 60 M CA 1.915 57.227 55.300 0.020 0.000 1.096 60 M CB -1.023 31.568 32.600 -0.014 0.000 1.408 60 M HN -0.526 7.815 8.290 0.085 0.000 0.463 61 M N 1.798 121.499 119.600 0.168 0.000 2.113 61 M HA -0.613 4.125 4.480 0.429 0.000 0.255 61 M C 0.916 177.301 176.300 0.143 0.000 1.073 61 M CA 5.003 60.469 55.300 0.276 0.000 1.091 61 M CB -0.248 32.526 32.600 0.291 0.000 1.309 61 M HN 0.183 8.504 8.290 0.167 0.070 0.407 62 K N -2.730 117.722 120.400 0.087 0.000 2.009 62 K HA -0.414 3.945 4.320 0.064 0.000 0.210 62 K C 2.303 178.875 176.600 -0.048 0.000 1.049 62 K CA 3.199 59.506 56.287 0.033 0.000 0.929 62 K CB -0.522 31.990 32.500 0.020 0.000 0.714 62 K HN -0.546 7.764 8.250 0.090 -0.006 0.440 63 E N -1.213 118.930 120.200 -0.095 0.000 2.160 63 E HA -0.306 3.853 4.350 -0.318 0.000 0.195 63 E C 2.397 178.880 176.600 -0.195 0.000 0.991 63 E CA 2.934 59.204 56.400 -0.216 0.000 0.810 63 E CB -0.275 29.299 29.700 -0.211 0.000 0.742 63 E HN -0.514 7.754 8.360 -0.058 0.058 0.466 64 F N 0.082 119.798 119.950 -0.390 0.000 2.084 64 F HA -0.296 3.922 4.527 -0.515 0.000 0.296 64 F C 1.873 177.253 175.800 -0.700 0.000 1.111 64 F CA 2.265 59.827 58.000 -0.730 0.000 1.224 64 F CB 0.173 38.296 39.000 -1.462 0.000 0.991 64 F HN 0.605 8.617 8.300 -0.091 0.234 0.471 65 Q N -2.547 117.075 119.800 -0.297 0.000 2.437 65 Q HA -0.310 4.039 4.340 0.015 0.000 0.210 65 Q C 2.789 178.811 176.000 0.037 0.000 0.972 65 Q CA 2.918 58.711 55.803 -0.018 0.000 0.903 65 Q CB -0.312 28.516 28.738 0.151 0.000 0.967 65 Q HN 0.398 8.412 8.270 -0.251 0.105 0.486 66 Q N -1.887 117.913 119.800 0.001 0.000 2.245 66 Q HA -0.177 4.205 4.340 0.070 0.000 0.201 66 Q C 1.075 177.168 176.000 0.155 0.000 0.955 66 Q CA 2.773 58.605 55.803 0.047 0.000 0.870 66 Q CB 0.181 28.862 28.738 -0.095 0.000 0.945 66 Q HN -0.280 7.750 8.270 -0.059 0.205 0.461 67 V N -2.098 117.907 119.914 0.151 0.000 2.426 67 V HA -0.174 4.120 4.120 0.290 0.000 0.242 67 V C 1.476 177.693 176.094 0.206 0.000 1.036 67 V CA 1.397 63.833 62.300 0.226 0.000 1.044 67 V CB -0.135 31.812 31.823 0.206 0.000 0.688 67 V HN -0.529 7.576 8.190 0.080 0.134 0.462 68 L N 0.500 121.827 121.223 0.174 0.000 2.021 68 L HA -0.412 4.034 4.340 0.178 0.000 0.215 68 L C 1.653 178.642 176.870 0.199 0.000 1.074 68 L CA 3.924 58.868 54.840 0.174 0.000 0.760 68 L CB -0.953 41.194 42.059 0.145 0.000 0.889 68 L HN -0.488 7.831 8.230 0.148 0.000 0.433 69 D N -4.411 116.087 120.400 0.162 0.000 2.347 69 D HA -0.109 4.619 4.640 0.148 0.000 0.215 69 D C 1.399 177.779 176.300 0.132 0.000 0.976 69 D CA 2.219 56.303 54.000 0.141 0.000 0.884 69 D CB 0.283 41.153 40.800 0.115 0.000 0.915 69 D HN -0.585 7.874 8.370 0.145 -0.003 0.526 70 E N 0.527 120.824 120.200 0.162 0.000 2.022 70 E HA -0.205 4.235 4.350 0.150 0.000 0.190 70 E C 2.327 178.999 176.600 0.120 0.000 0.973 70 E CA 2.657 59.162 56.400 0.175 0.000 0.816 70 E CB 0.463 30.318 29.700 0.258 0.000 0.781 70 E HN -0.270 7.984 8.360 0.182 0.215 0.456 71 I N -0.679 119.955 120.570 0.107 0.000 2.248 71 I HA -0.593 3.303 4.170 -0.456 0.000 0.248 71 I C 1.540 177.561 176.117 -0.160 0.000 1.107 71 I CA 3.709 64.909 61.300 -0.168 0.000 1.373 71 I CB -0.641 37.286 38.000 -0.121 0.000 1.055 71 I HN -0.169 8.159 8.210 0.197 0.000 0.418 72 K N -1.091 119.302 120.400 -0.012 0.000 2.127 72 K HA -0.461 3.418 4.320 -0.736 0.000 0.208 72 K C 2.766 179.250 176.600 -0.193 0.000 1.047 72 K CA 3.199 59.340 56.287 -0.244 0.000 0.927 72 K CB -0.494 32.007 32.500 0.003 0.000 0.716 72 K HN -0.529 7.803 8.250 0.149 0.008 0.450 73 Q N -1.479 118.270 119.800 -0.085 0.000 2.230 73 Q HA -0.190 4.114 4.340 -0.060 0.000 0.202 73 Q C 2.417 178.357 176.000 -0.101 0.000 0.963 73 Q CA 2.635 58.402 55.803 -0.060 0.000 0.866 73 Q CB -0.206 28.536 28.738 0.007 0.000 0.931 73 Q HN -0.067 8.054 8.270 -0.029 0.131 0.452 74 Q N -2.200 117.495 119.800 -0.176 0.000 2.291 74 Q HA -0.213 4.043 4.340 -0.140 0.000 0.205 74 Q C 0.930 176.784 176.000 -0.243 0.000 0.970 74 Q CA 1.653 57.301 55.803 -0.258 0.000 0.876 74 Q CB -0.258 28.095 28.738 -0.642 0.000 0.935 74 Q HN -0.032 7.959 8.270 -0.193 0.164 0.455 75 L N -4.231 116.846 121.223 -0.242 0.000 2.651 75 L HA -0.167 4.055 4.340 -0.196 0.000 0.236 75 L C 0.473 177.254 176.870 -0.148 0.000 1.173 75 L CA 0.695 55.414 54.840 -0.203 0.000 0.843 75 L CB -0.836 41.087 42.059 -0.227 0.000 0.964 75 L HN -0.780 7.134 8.230 -0.262 0.159 0.454 76 Q N -0.566 119.163 119.800 -0.120 0.000 2.664 76 Q HA -0.084 4.205 4.340 -0.085 0.000 0.223 76 Q C -0.395 175.567 176.000 -0.063 0.000 1.298 76 Q CA -0.182 55.573 55.803 -0.081 0.000 0.965 76 Q CB -1.258 27.447 28.738 -0.054 0.000 1.510 76 Q HN -0.820 7.260 8.270 -0.126 0.114 0.567 77 G N 2.837 111.596 108.800 -0.067 0.000 2.339 77 G HA2 -0.089 3.851 3.960 -0.034 0.000 0.275 77 G HA3 -0.089 3.923 3.960 -0.030 -0.069 0.275 77 G C -0.356 174.517 174.900 -0.046 0.000 1.323 77 G CA -0.266 44.809 45.100 -0.043 0.000 0.927 77 G HN -0.502 7.715 8.290 -0.085 0.022 0.486 78 G N -0.491 108.297 108.800 -0.020 0.000 3.229 78 G HA2 -0.158 3.786 3.960 -0.026 0.000 0.214 78 G HA3 -0.158 3.795 3.960 0.011 0.014 0.214 78 G C -0.486 174.409 174.900 -0.007 0.000 1.256 78 G CA 0.191 45.285 45.100 -0.010 0.000 1.042 78 G HN 0.490 9.073 8.290 -0.006 -0.296 0.497 79 D N 0.946 121.320 120.400 -0.044 0.000 2.352 79 D HA 0.091 4.727 4.640 -0.007 0.000 0.236 79 D C 0.103 176.355 176.300 -0.081 0.000 1.148 79 D CA -0.298 53.666 54.000 -0.060 0.000 0.844 79 D CB -0.325 40.397 40.800 -0.131 0.000 0.933 79 D HN -0.072 8.088 8.370 -0.062 0.173 0.507 80 N N -1.717 116.933 118.700 -0.083 0.000 2.586 80 N HA -0.280 4.401 4.740 -0.098 0.000 0.191 80 N C 0.701 176.152 175.510 -0.099 0.000 1.085 80 N CA 2.621 55.617 53.050 -0.089 0.000 0.921 80 N CB -0.311 38.121 38.487 -0.091 0.000 0.954 80 N HN 0.113 8.334 8.380 -0.067 0.118 0.448 81 S N -0.441 115.142 115.700 -0.195 0.000 2.388 81 S HA -0.062 4.177 4.470 -0.385 0.000 0.223 81 S C 2.022 176.508 174.600 -0.190 0.000 1.034 81 S CA 2.777 60.737 58.200 -0.400 0.000 0.963 81 S CB 0.184 62.705 63.200 -1.133 0.000 0.827 81 S HN -0.308 7.799 8.310 -0.152 0.112 0.481 82 L N 3.147 124.314 121.223 -0.093 0.000 2.079 82 L HA -0.350 3.989 4.340 -0.002 0.000 0.210 82 L C 1.513 178.418 176.870 0.058 0.000 1.081 82 L CA 2.734 57.560 54.840 -0.022 0.000 0.752 82 L CB -0.551 41.451 42.059 -0.095 0.000 0.896 82 L HN 0.047 8.129 8.230 -0.097 0.091 0.433 83 H N -1.335 117.695 119.070 -0.068 0.000 2.472 83 H HA -0.342 4.233 4.556 0.031 0.000 0.296 83 H C 1.028 176.369 175.328 0.022 0.000 1.120 83 H CA 3.082 59.123 56.048 -0.012 0.000 1.250 83 H CB 0.154 29.882 29.762 -0.056 0.000 1.366 83 H HN -0.509 7.815 8.280 0.085 0.006 0.524 84 N N -2.895 115.800 118.700 -0.009 0.000 2.402 84 N HA -0.032 4.651 4.740 -0.095 0.000 0.174 84 N C 0.785 176.266 175.510 -0.048 0.000 1.027 84 N CA 1.924 54.934 53.050 -0.067 0.000 0.891 84 N CB 0.551 38.983 38.487 -0.091 0.000 1.016 84 N HN -0.144 8.057 8.380 -0.000 0.178 0.439 85 V N -1.276 118.629 119.914 -0.015 0.000 2.492 85 V HA -0.098 4.158 4.120 0.019 -0.124 0.241 85 V C 1.553 177.672 176.094 0.041 0.000 1.041 85 V CA 2.909 65.225 62.300 0.026 0.000 1.057 85 V CB -0.262 31.600 31.823 0.065 0.000 0.711 85 V HN -0.795 7.268 8.190 -0.016 0.117 0.468 86 H N 2.030 121.083 119.070 -0.028 0.000 2.460 86 H HA -0.400 4.163 4.556 0.011 0.000 0.297 86 H C 1.980 177.294 175.328 -0.023 0.000 1.103 86 H CA 4.096 60.133 56.048 -0.019 0.000 1.292 86 H CB -0.224 29.512 29.762 -0.042 0.000 1.376 86 H HN 0.656 8.873 8.280 0.142 0.148 0.531 87 E N -2.027 118.061 120.200 -0.187 0.000 2.274 87 E HA -0.257 3.869 4.350 -0.373 0.000 0.194 87 E C 1.806 178.302 176.600 -0.173 0.000 0.996 87 E CA 2.230 58.485 56.400 -0.242 0.000 0.840 87 E CB -0.303 29.303 29.700 -0.155 0.000 0.772 87 E HN -0.402 7.902 8.360 -0.027 0.040 0.491 88 N N 0.373 119.012 118.700 -0.102 0.000 2.047 88 N HA -0.236 4.485 4.740 -0.032 0.000 0.193 88 N C 2.295 177.794 175.510 -0.018 0.000 1.055 88 N CA 2.597 55.626 53.050 -0.035 0.000 0.847 88 N CB -0.702 37.792 38.487 0.012 0.000 1.038 88 N HN 0.279 8.429 8.380 -0.081 0.181 0.427 89 I N 0.875 121.449 120.570 0.007 0.000 2.141 89 I HA -0.658 3.622 4.170 0.184 0.000 0.243 89 I C 1.781 177.903 176.117 0.008 0.000 1.035 89 I CA 4.046 65.392 61.300 0.078 0.000 1.302 89 I CB -0.553 37.510 38.000 0.104 0.000 1.006 89 I HN -0.580 7.634 8.210 0.006 0.000 0.413 90 K N -0.544 119.802 120.400 -0.090 0.000 2.015 90 K HA -0.488 3.814 4.320 -0.030 0.000 0.220 90 K C 2.165 178.757 176.600 -0.013 0.000 1.055 90 K CA 3.607 59.855 56.287 -0.065 0.000 0.951 90 K CB -0.476 31.951 32.500 -0.123 0.000 0.725 90 K HN -0.622 7.510 8.250 -0.203 -0.003 0.449 91 E N -1.861 118.342 120.200 0.005 0.000 2.076 91 E HA -0.246 4.140 4.350 0.061 0.000 0.190 91 E C 2.233 178.925 176.600 0.152 0.000 0.979 91 E CA 2.487 58.935 56.400 0.081 0.000 0.807 91 E CB -0.125 29.634 29.700 0.099 0.000 0.761 91 E HN -0.640 7.706 8.360 -0.024 0.000 0.454 92 I N 0.035 120.663 120.570 0.097 0.000 2.091 92 I HA -0.467 3.753 4.170 0.082 0.000 0.239 92 I C 1.735 177.927 176.117 0.125 0.000 1.061 92 I CA 3.672 65.042 61.300 0.117 0.000 1.317 92 I CB -0.453 37.622 38.000 0.125 0.000 1.031 92 I HN 0.547 8.674 8.210 0.055 0.116 0.401 93 F N 0.411 120.183 119.950 -0.296 0.000 2.065 93 F HA -0.484 3.207 4.527 -1.395 0.000 0.298 93 F C 1.410 176.895 175.800 -0.525 0.000 1.112 93 F CA 2.311 59.700 58.000 -1.019 0.000 1.212 93 F CB -0.639 37.439 39.000 -1.537 0.000 0.975 93 F HN 0.497 8.673 8.300 0.039 0.147 0.476 94 H N -4.106 114.606 119.070 -0.597 0.000 2.559 94 H HA -0.189 3.850 4.556 -0.862 0.000 0.273 94 H C 0.920 176.053 175.328 -0.324 0.000 1.000 94 H CA 1.226 56.915 56.048 -0.597 0.000 1.195 94 H CB 0.208 29.705 29.762 -0.441 0.000 1.368 94 H HN -0.713 7.392 8.280 -0.291 0.000 0.592 95 H N -1.529 117.481 119.070 -0.101 0.000 2.436 95 H HA -0.069 4.634 4.556 -0.073 -0.190 0.294 95 H C 1.304 176.570 175.328 -0.104 0.000 1.048 95 H CA 3.418 59.422 56.048 -0.074 0.000 1.353 95 H CB 1.319 31.058 29.762 -0.038 0.000 1.414 95 H HN -0.338 7.758 8.280 0.076 0.230 0.536 96 L N -0.378 120.862 121.223 0.029 0.000 1.973 96 L HA -0.341 3.929 4.340 -0.117 0.000 0.208 96 L C 1.986 178.728 176.870 -0.213 0.000 1.073 96 L CA 3.006 57.803 54.840 -0.072 0.000 0.746 96 L CB 0.017 42.119 42.059 0.071 0.000 0.891 96 L HN -0.567 7.703 8.230 0.067 0.000 0.433 97 E N -2.660 117.401 120.200 -0.232 0.000 2.394 97 E HA -0.404 3.688 4.350 -0.430 0.000 0.202 97 E C 1.919 178.064 176.600 -0.758 0.000 1.029 97 E CA 2.899 59.003 56.400 -0.493 0.000 0.855 97 E CB -0.693 28.774 29.700 -0.388 0.000 0.770 97 E HN -0.100 8.156 8.360 -0.174 0.000 0.527 98 E N -1.852 118.135 120.200 -0.355 0.000 2.190 98 E HA -0.159 4.115 4.350 -0.127 0.000 0.191 98 E C 1.211 177.719 176.600 -0.153 0.000 0.978 98 E CA 1.527 57.798 56.400 -0.215 0.000 0.839 98 E CB 0.061 29.621 29.700 -0.234 0.000 0.787 98 E HN -0.755 7.300 8.360 -0.256 0.151 0.473 99 L N -2.019 119.102 121.223 -0.170 0.000 2.551 99 L HA -0.145 4.152 4.340 -0.072 0.000 0.228 99 L C 1.717 178.581 176.870 -0.011 0.000 1.153 99 L CA 2.060 56.834 54.840 -0.111 0.000 0.851 99 L CB 0.534 42.487 42.059 -0.178 0.000 0.959 99 L HN 0.008 7.994 8.230 -0.204 0.122 0.451 100 V N -6.995 112.891 119.914 -0.048 0.000 3.455 100 V HA 0.097 4.432 4.120 0.360 0.000 0.250 100 V C 0.042 176.219 176.094 0.138 0.000 1.230 100 V CA 0.047 62.445 62.300 0.163 0.000 1.105 100 V CB 1.298 33.245 31.823 0.206 0.000 0.850 100 V HN -0.855 7.021 8.190 -0.206 0.190 0.461 101 H N 0.809 119.911 119.070 0.054 0.000 2.573 101 H HA -0.158 4.420 4.556 0.037 0.000 0.279 101 H C 0.111 175.446 175.328 0.012 0.000 1.066 101 H CA 0.287 56.349 56.048 0.022 0.000 1.179 101 H CB -0.929 28.822 29.762 -0.019 0.000 1.303 101 H HN -0.562 7.511 8.280 -0.181 0.098 0.626 102 R N 0.000 120.582 120.500 0.136 0.000 2.786 102 R HA 0.000 4.366 4.340 0.044 0.000 0.208 102 R CA 0.000 56.142 56.100 0.069 0.000 0.921 102 R CB 0.000 30.327 30.300 0.045 0.000 0.687 102 R HN 0.000 8.178 8.270 0.141 0.176 0.535