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 1mwn_2_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DEDGDGECDF QEFMAFVSMV TTACHEFFEH E 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 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1 S C 0.000 174.602 174.600 0.003 0.000 1.055 1 S CA 0.000 58.201 58.200 0.002 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 E N 3.134 123.335 120.200 0.003 0.000 2.106 2 E HA -0.138 4.215 4.350 0.005 0.000 0.192 2 E C 1.111 177.714 176.600 0.004 0.000 0.984 2 E CA 1.915 58.318 56.400 0.004 0.000 0.806 2 E CB -0.312 29.391 29.700 0.005 0.000 0.750 2 E HN 0.407 8.768 8.360 0.002 0.000 0.458 3 L N -1.831 119.393 121.223 0.002 0.000 2.261 3 L HA -0.282 4.059 4.340 0.002 0.000 0.216 3 L C 1.564 178.436 176.870 0.003 0.000 1.114 3 L CA 2.242 57.083 54.840 0.001 0.000 0.777 3 L CB -0.306 41.751 42.059 -0.003 0.000 0.910 3 L HN -0.132 8.098 8.230 0.000 0.000 0.440 4 E N -0.899 119.304 120.200 0.004 0.000 2.038 4 E HA -0.373 3.980 4.350 0.004 0.000 0.195 4 E C 1.581 178.187 176.600 0.009 0.000 1.000 4 E CA 3.106 59.509 56.400 0.005 0.000 0.803 4 E CB -0.412 29.291 29.700 0.005 0.000 0.750 4 E HN -0.330 7.866 8.360 0.003 0.165 0.448 5 K N -1.733 118.673 120.400 0.010 0.000 2.062 5 K HA -0.166 4.163 4.320 0.015 0.000 0.205 5 K C 2.303 178.914 176.600 0.018 0.000 1.051 5 K CA 2.483 58.778 56.287 0.014 0.000 0.941 5 K CB -0.471 32.036 32.500 0.012 0.000 0.719 5 K HN -0.672 7.583 8.250 0.008 0.000 0.440 6 A N -0.314 122.516 122.820 0.015 0.000 1.902 6 A HA -0.328 4.006 4.320 0.023 0.000 0.217 6 A C 1.536 179.134 177.584 0.024 0.000 1.181 6 A CA 2.993 55.042 52.037 0.019 0.000 0.623 6 A CB -0.547 18.461 19.000 0.013 0.000 0.818 6 A HN -0.465 7.692 8.150 0.012 0.000 0.443 7 M N -0.972 118.638 119.600 0.017 0.000 2.117 7 M HA -0.403 4.084 4.480 0.013 0.000 0.262 7 M C 1.862 178.179 176.300 0.029 0.000 1.065 7 M CA 3.710 59.019 55.300 0.016 0.000 1.114 7 M CB 0.128 32.732 32.600 0.006 0.000 1.361 7 M HN 0.006 8.190 8.290 0.012 0.113 0.408 8 V N -1.012 118.921 119.914 0.031 0.000 2.343 8 V HA -0.578 3.569 4.120 0.044 0.000 0.247 8 V C 1.406 177.538 176.094 0.062 0.000 1.051 8 V CA 3.910 66.236 62.300 0.043 0.000 1.036 8 V CB -0.350 31.494 31.823 0.034 0.000 0.654 8 V HN -0.709 7.489 8.190 0.024 0.006 0.451 9 A N -0.360 122.494 122.820 0.058 0.000 1.902 9 A HA -0.296 4.069 4.320 0.076 0.000 0.217 9 A C 1.975 179.624 177.584 0.108 0.000 1.181 9 A CA 3.244 55.326 52.037 0.075 0.000 0.623 9 A CB -0.816 18.219 19.000 0.059 0.000 0.818 9 A HN -0.542 7.538 8.150 0.045 0.097 0.443 10 L N -1.925 119.357 121.223 0.098 0.000 2.046 10 L HA -0.437 4.010 4.340 0.178 0.000 0.208 10 L C 2.326 179.294 176.870 0.162 0.000 1.077 10 L CA 3.064 57.982 54.840 0.130 0.000 0.747 10 L CB -0.350 41.747 42.059 0.063 0.000 0.896 10 L HN -0.465 7.726 8.230 0.070 0.081 0.432 11 I N -1.429 119.213 120.570 0.119 0.000 2.226 11 I HA -0.635 3.589 4.170 0.090 0.000 0.245 11 I C 1.525 177.780 176.117 0.230 0.000 1.100 11 I CA 4.611 65.995 61.300 0.140 0.000 1.374 11 I CB -0.446 37.627 38.000 0.122 0.000 1.057 11 I HN -0.552 7.712 8.210 0.090 0.000 0.413 12 D N 0.373 120.895 120.400 0.204 0.000 2.144 12 D HA -0.188 4.622 4.640 0.283 0.000 0.200 12 D C 2.351 178.763 176.300 0.187 0.000 0.978 12 D CA 2.709 56.834 54.000 0.208 0.000 0.833 12 D CB -0.074 40.808 40.800 0.137 0.000 0.961 12 D HN -0.646 7.819 8.370 0.159 0.000 0.470 13 V N 0.376 120.420 119.914 0.216 0.000 2.392 13 V HA -0.407 3.859 4.120 0.244 0.000 0.249 13 V C 1.831 178.091 176.094 0.277 0.000 1.059 13 V CA 3.658 66.131 62.300 0.288 0.000 1.051 13 V CB -0.496 31.547 31.823 0.367 0.000 0.658 13 V HN 0.062 8.307 8.190 0.208 0.071 0.455 14 F N 1.350 121.340 119.950 0.066 0.000 2.095 14 F HA -0.388 4.107 4.527 -0.053 0.000 0.298 14 F C 1.053 176.528 175.800 -0.541 0.000 1.104 14 F CA 3.787 61.665 58.000 -0.203 0.000 1.232 14 F CB -0.021 38.797 39.000 -0.303 0.000 0.987 14 F HN -0.431 7.978 8.300 0.353 0.103 0.475 15 H N -2.703 116.235 119.070 -0.220 0.000 2.512 15 H HA -0.194 3.998 4.556 -0.606 0.000 0.279 15 H C 2.588 177.732 175.328 -0.307 0.000 0.999 15 H CA 2.712 58.548 56.048 -0.354 0.000 1.283 15 H CB 0.097 29.793 29.762 -0.111 0.000 1.421 15 H HN -0.717 7.461 8.280 -0.169 0.000 0.554 16 Q N 0.599 120.352 119.800 -0.079 0.000 2.096 16 Q HA -0.373 3.968 4.340 0.002 0.000 0.204 16 Q C 1.146 177.117 176.000 -0.049 0.000 0.982 16 Q CA 3.114 58.910 55.803 -0.013 0.000 0.850 16 Q CB 0.291 29.080 28.738 0.085 0.000 0.901 16 Q HN 0.262 8.300 8.270 -0.021 0.219 0.422 17 Y N -8.635 111.574 120.300 -0.152 0.000 2.558 17 Y HA 0.184 4.654 4.550 -0.134 0.000 0.273 17 Y C 1.743 177.500 175.900 -0.238 0.000 1.100 17 Y CA -0.810 57.182 58.100 -0.180 0.000 1.276 17 Y CB 0.801 39.140 38.460 -0.201 0.000 1.196 17 Y HN -0.816 7.252 8.280 -0.354 0.000 0.527 18 S N 3.305 118.209 115.700 -1.325 0.000 2.383 18 S HA -0.259 3.784 4.470 -0.712 0.000 0.229 18 S C 1.975 176.285 174.600 -0.484 0.000 1.030 18 S CA 2.817 60.434 58.200 -0.972 0.000 1.002 18 S CB -0.380 61.982 63.200 -1.398 0.000 0.829 18 S HN -0.506 6.677 8.310 -1.878 0.000 0.467 19 G N -1.700 106.858 108.800 -0.403 0.000 3.124 19 G HA2 0.044 3.883 3.960 -0.201 0.000 0.212 19 G HA3 0.044 3.894 3.960 -0.184 0.000 0.212 19 G C -0.068 174.750 174.900 -0.138 0.000 1.181 19 G CA -0.329 44.640 45.100 -0.218 0.000 0.803 19 G HN -0.573 7.426 8.290 -0.473 0.007 0.529 20 R N -0.087 120.336 120.500 -0.128 0.000 2.075 20 R HA -0.175 4.133 4.340 -0.054 0.000 0.232 20 R C -0.110 176.159 176.300 -0.051 0.000 1.126 20 R CA 1.868 57.930 56.100 -0.064 0.000 0.963 20 R CB 0.608 30.890 30.300 -0.029 0.000 0.858 20 R HN -0.218 7.726 8.270 -0.177 0.220 0.435 21 E N -5.029 115.137 120.200 -0.057 0.000 2.429 21 E HA 0.096 4.425 4.350 -0.035 0.000 0.280 21 E C -1.485 175.092 176.600 -0.039 0.000 1.068 21 E CA -0.857 55.520 56.400 -0.039 0.000 0.837 21 E CB 2.592 32.276 29.700 -0.026 0.000 1.357 21 E HN -0.672 7.643 8.360 -0.075 0.000 0.455 22 G N 0.788 109.574 108.800 -0.023 0.000 2.569 22 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.259 22 G HA3 -0.371 3.751 3.960 -0.013 -0.170 0.259 22 G C -1.098 173.797 174.900 -0.008 0.000 1.263 22 G CA -0.078 45.015 45.100 -0.012 0.000 0.928 22 G HN 0.088 8.367 8.290 -0.018 0.000 0.572 23 D N 2.959 123.364 120.400 0.009 0.000 2.351 23 D HA 0.156 4.827 4.640 0.051 0.000 0.251 23 D C 0.501 176.801 176.300 0.000 0.000 1.137 23 D CA -0.152 53.872 54.000 0.040 0.000 0.879 23 D CB 0.653 41.501 40.800 0.081 0.000 1.181 23 D HN 0.131 8.508 8.370 0.012 0.000 0.448 24 K N 2.732 123.124 120.400 -0.014 0.000 2.097 24 K HA -0.285 4.056 4.320 -0.216 -0.150 0.205 24 K C 1.334 177.835 176.600 -0.165 0.000 1.050 24 K CA 2.790 58.982 56.287 -0.159 0.000 0.938 24 K CB 0.289 32.670 32.500 -0.198 0.000 0.718 24 K HN 0.266 8.541 8.250 0.041 0.000 0.442 25 H N -3.927 115.194 119.070 0.085 0.000 2.524 25 H HA -0.258 4.500 4.556 0.337 0.000 0.282 25 H C -0.264 175.219 175.328 0.259 0.000 1.016 25 H CA 2.284 58.465 56.048 0.223 0.000 1.270 25 H CB 0.140 30.014 29.762 0.187 0.000 1.394 25 H HN -0.032 8.370 8.280 0.204 0.000 0.568 26 K N -4.763 115.775 120.400 0.229 0.000 2.395 26 K HA 0.200 4.658 4.320 0.231 0.000 0.247 26 K C -1.712 174.932 176.600 0.074 0.000 0.973 26 K CA -1.550 54.841 56.287 0.173 0.000 0.828 26 K CB 3.561 36.142 32.500 0.134 0.000 1.272 26 K HN -0.672 7.527 8.250 0.162 0.148 0.439 27 L N -0.087 121.180 121.223 0.074 0.000 2.346 27 L HA 0.414 4.991 4.340 -0.003 -0.239 0.276 27 L C -0.865 176.020 176.870 0.026 0.000 1.006 27 L CA -1.513 53.347 54.840 0.033 0.000 0.817 27 L CB 3.384 45.479 42.059 0.060 0.000 1.272 27 L HN -0.056 8.234 8.230 0.101 0.000 0.421 28 K N 1.202 121.606 120.400 0.007 0.000 2.156 28 K HA 0.512 4.995 4.320 0.008 -0.158 0.254 28 K C 1.263 177.856 176.600 -0.013 0.000 0.950 28 K CA -2.334 53.954 56.287 0.002 0.000 0.849 28 K CB 2.738 35.238 32.500 -0.000 0.000 1.100 28 K HN 0.372 8.756 8.250 -0.001 -0.134 0.434 29 K N 4.525 124.916 120.400 -0.014 0.000 2.163 29 K HA -0.448 3.849 4.320 -0.038 0.000 0.210 29 K C 1.544 178.120 176.600 -0.039 0.000 1.048 29 K CA 3.629 59.899 56.287 -0.028 0.000 0.928 29 K CB -0.637 31.852 32.500 -0.019 0.000 0.716 29 K HN 0.484 8.730 8.250 -0.006 0.000 0.459 30 S N 0.147 115.830 115.700 -0.029 0.000 2.368 30 S HA -0.273 4.176 4.470 -0.034 0.000 0.225 30 S C 2.129 176.705 174.600 -0.040 0.000 1.030 30 S CA 2.937 61.118 58.200 -0.031 0.000 0.999 30 S CB -0.696 62.492 63.200 -0.021 0.000 0.844 30 S HN 0.007 8.289 8.310 -0.020 0.017 0.459 31 E N 2.833 123.014 120.200 -0.032 0.000 2.106 31 E HA -0.231 4.109 4.350 -0.017 0.000 0.192 31 E C 2.559 179.117 176.600 -0.070 0.000 0.984 31 E CA 2.337 58.725 56.400 -0.021 0.000 0.806 31 E CB -0.106 29.598 29.700 0.006 0.000 0.750 31 E HN -0.032 8.214 8.360 -0.024 0.099 0.458 32 L N 0.279 121.441 121.223 -0.102 0.000 2.046 32 L HA -0.354 3.793 4.340 -0.322 0.000 0.208 32 L C 1.003 177.732 176.870 -0.234 0.000 1.077 32 L CA 3.282 57.992 54.840 -0.216 0.000 0.747 32 L CB -0.084 41.869 42.059 -0.175 0.000 0.896 32 L HN 0.094 8.213 8.230 -0.067 0.071 0.432 33 K N -1.215 119.098 120.400 -0.146 0.000 2.074 33 K HA -0.544 3.700 4.320 -0.127 0.000 0.209 33 K C 1.737 178.255 176.600 -0.138 0.000 1.048 33 K CA 4.337 60.550 56.287 -0.123 0.000 0.926 33 K CB -0.278 32.178 32.500 -0.074 0.000 0.713 33 K HN 0.199 8.378 8.250 -0.108 0.006 0.444 34 E N -0.971 119.149 120.200 -0.135 0.000 2.072 34 E HA -0.232 4.060 4.350 -0.096 0.000 0.191 34 E C 2.150 178.616 176.600 -0.223 0.000 0.985 34 E CA 2.507 58.830 56.400 -0.128 0.000 0.801 34 E CB -0.773 28.880 29.700 -0.078 0.000 0.750 34 E HN -0.767 7.423 8.360 -0.118 0.100 0.452 35 L N 0.425 121.414 121.223 -0.389 0.000 1.989 35 L HA -0.306 3.589 4.340 -0.742 0.000 0.211 35 L C 1.893 178.496 176.870 -0.445 0.000 1.071 35 L CA 3.378 57.803 54.840 -0.691 0.000 0.749 35 L CB -0.300 41.045 42.059 -1.189 0.000 0.890 35 L HN -0.316 7.614 8.230 -0.353 0.088 0.431 36 I N -2.057 118.287 120.570 -0.377 0.000 2.252 36 I HA -0.574 3.462 4.170 -0.223 0.000 0.245 36 I C 2.131 178.182 176.117 -0.111 0.000 1.102 36 I CA 4.381 65.538 61.300 -0.238 0.000 1.385 36 I CB -0.418 37.446 38.000 -0.228 0.000 1.064 36 I HN 0.376 8.347 8.210 -0.399 0.000 0.414 37 N N -1.075 117.559 118.700 -0.110 0.000 2.409 37 N HA -0.228 4.501 4.740 -0.019 0.000 0.179 37 N C 0.978 176.461 175.510 -0.044 0.000 1.032 37 N CA 2.125 55.144 53.050 -0.051 0.000 0.898 37 N CB 0.437 38.896 38.487 -0.046 0.000 0.971 37 N HN -0.106 8.186 8.380 -0.146 0.000 0.441 38 N N -2.498 116.150 118.700 -0.086 0.000 2.395 38 N HA -0.088 4.631 4.740 -0.035 0.000 0.175 38 N C 0.835 176.317 175.510 -0.046 0.000 1.029 38 N CA 2.094 55.105 53.050 -0.064 0.000 0.897 38 N CB 0.808 39.243 38.487 -0.088 0.000 0.991 38 N HN 0.124 8.183 8.380 -0.140 0.238 0.441 39 E N -1.988 118.176 120.200 -0.060 0.000 2.330 39 E HA 0.063 4.406 4.350 -0.011 0.000 0.200 39 E C 0.338 176.973 176.600 0.059 0.000 0.922 39 E CA 0.793 57.186 56.400 -0.011 0.000 0.935 39 E CB 2.166 31.855 29.700 -0.018 0.000 0.917 39 E HN -0.211 8.087 8.360 -0.102 0.000 0.491 40 L N 0.245 121.513 121.223 0.074 0.000 3.047 40 L HA 0.352 4.844 4.340 0.253 0.000 0.242 40 L C -0.285 176.649 176.870 0.106 0.000 1.315 40 L CA -1.576 53.358 54.840 0.156 0.000 1.042 40 L CB -0.228 41.937 42.059 0.175 0.000 1.420 40 L HN -0.218 7.908 8.230 0.013 0.112 0.517 41 S N -0.083 115.677 115.700 0.101 0.000 2.354 41 S HA -0.295 4.393 4.470 0.057 -0.184 0.219 41 S C 0.728 175.413 174.600 0.142 0.000 1.035 41 S CA 3.961 62.217 58.200 0.094 0.000 1.037 41 S CB 0.392 63.647 63.200 0.091 0.000 0.956 41 S HN -0.014 8.296 8.310 0.099 0.059 0.428 42 H N -2.593 116.526 119.070 0.082 0.000 3.360 42 H HA 0.106 4.683 4.556 0.034 0.000 0.262 42 H C -0.350 175.035 175.328 0.095 0.000 1.149 42 H CA -0.164 55.922 56.048 0.064 0.000 1.181 42 H CB 0.899 30.690 29.762 0.048 0.000 1.564 42 H HN 0.100 8.529 8.280 0.249 0.000 0.565 43 F N -0.176 119.788 119.950 0.023 0.000 2.134 43 F HA -0.282 4.264 4.527 0.030 0.000 0.299 43 F C -1.199 174.548 175.800 -0.088 0.000 1.097 43 F CA 1.730 59.726 58.000 -0.007 0.000 1.264 43 F CB 0.202 39.212 39.000 0.016 0.000 1.001 43 F HN -0.250 8.245 8.300 0.325 0.000 0.479 44 L N -5.194 115.918 121.223 -0.185 0.000 3.660 44 L HA 0.070 4.148 4.340 -0.437 0.000 0.198 44 L C -1.132 175.623 176.870 -0.191 0.000 1.268 44 L CA -0.271 54.400 54.840 -0.281 0.000 1.618 44 L CB 0.879 42.853 42.059 -0.142 0.000 1.863 44 L HN -0.672 7.571 8.230 0.032 0.006 0.860 45 E N 0.001 120.154 120.200 -0.077 0.000 2.266 45 E HA 0.092 4.384 4.350 -0.096 0.000 0.277 45 E C -1.144 175.435 176.600 -0.035 0.000 1.018 45 E CA -1.074 55.292 56.400 -0.057 0.000 0.840 45 E CB 1.128 30.829 29.700 0.002 0.000 1.082 45 E HN -0.280 8.071 8.360 -0.014 0.000 0.395 46 E N 4.480 124.656 120.200 -0.040 0.000 2.109 46 E HA 0.170 4.711 4.350 0.015 -0.183 0.278 46 E C -1.014 175.588 176.600 0.002 0.000 0.954 46 E CA -1.347 55.052 56.400 -0.001 0.000 0.779 46 E CB 1.136 30.849 29.700 0.021 0.000 1.093 46 E HN 0.150 8.477 8.360 -0.055 0.000 0.401 47 I N 8.067 128.638 120.570 0.002 0.000 2.291 47 I HA 0.004 4.171 4.170 -0.004 0.000 0.292 47 I C 0.010 176.124 176.117 -0.004 0.000 1.064 47 I CA -1.465 59.831 61.300 -0.006 0.000 1.269 47 I CB -1.771 36.215 38.000 -0.023 0.000 1.418 47 I HN 0.558 8.771 8.210 0.004 0.000 0.485 48 K N 5.449 125.848 120.400 -0.002 0.000 2.450 48 K HA 0.090 4.410 4.320 -0.001 0.000 0.206 48 K C -0.718 175.880 176.600 -0.003 0.000 1.148 48 K CA -0.485 55.802 56.287 -0.000 0.000 1.014 48 K CB 0.965 33.469 32.500 0.006 0.000 0.966 48 K HN 0.171 8.421 8.250 -0.001 0.000 0.566 49 E N 0.152 120.349 120.200 -0.004 0.000 2.238 49 E HA 0.241 4.588 4.350 -0.004 0.000 0.267 49 E C -0.050 176.545 176.600 -0.007 0.000 0.887 49 E CA -1.090 55.308 56.400 -0.004 0.000 0.769 49 E CB 2.333 32.032 29.700 -0.002 0.000 1.187 49 E HN -0.310 8.048 8.360 -0.004 0.000 0.416 50 Q N 3.955 123.751 119.800 -0.008 0.000 2.291 50 Q HA -0.339 3.992 4.340 -0.015 0.000 0.205 50 Q C 1.066 177.063 176.000 -0.006 0.000 0.970 50 Q CA 3.180 58.977 55.803 -0.010 0.000 0.876 50 Q CB -0.072 28.661 28.738 -0.009 0.000 0.935 50 Q HN 0.643 8.910 8.270 -0.006 0.000 0.455 51 E N 0.557 120.756 120.200 -0.002 0.000 2.077 51 E HA -0.293 4.058 4.350 0.002 0.000 0.193 51 E C 1.782 178.385 176.600 0.005 0.000 0.989 51 E CA 2.616 59.017 56.400 0.002 0.000 0.800 51 E CB -1.116 28.585 29.700 0.002 0.000 0.746 51 E HN 0.310 8.626 8.360 -0.003 0.042 0.452 52 V N 0.861 120.778 119.914 0.004 0.000 2.295 52 V HA -0.463 3.667 4.120 0.016 0.000 0.246 52 V C 2.146 178.247 176.094 0.011 0.000 1.049 52 V CA 3.547 65.853 62.300 0.011 0.000 1.024 52 V CB -0.279 31.550 31.823 0.009 0.000 0.648 52 V HN -0.755 7.436 8.190 0.001 0.000 0.447 53 V N 0.576 120.487 119.914 -0.004 0.000 2.343 53 V HA -0.535 3.571 4.120 -0.023 0.000 0.247 53 V C 2.025 178.116 176.094 -0.004 0.000 1.051 53 V CA 4.528 66.818 62.300 -0.017 0.000 1.036 53 V CB -0.927 30.876 31.823 -0.033 0.000 0.654 53 V HN -0.740 7.445 8.190 -0.008 0.000 0.451 54 D N -0.197 120.203 120.400 -0.000 0.000 2.097 54 D HA -0.283 4.358 4.640 0.003 0.000 0.195 54 D C 2.330 178.638 176.300 0.014 0.000 0.989 54 D CA 3.783 57.785 54.000 0.005 0.000 0.827 54 D CB -0.138 40.664 40.800 0.004 0.000 0.966 54 D HN 0.574 8.740 8.370 -0.002 0.203 0.456 55 K N -0.639 119.771 120.400 0.018 0.000 2.103 55 K HA -0.256 4.078 4.320 0.023 0.000 0.204 55 K C 2.164 178.789 176.600 0.042 0.000 1.052 55 K CA 2.752 59.054 56.287 0.026 0.000 0.945 55 K CB 0.151 32.664 32.500 0.023 0.000 0.722 55 K HN 0.067 8.204 8.250 0.014 0.121 0.443 56 V N -1.143 118.801 119.914 0.050 0.000 2.591 56 V HA -0.361 3.826 4.120 0.111 0.000 0.249 56 V C 2.316 178.458 176.094 0.080 0.000 1.053 56 V CA 3.583 65.938 62.300 0.091 0.000 1.068 56 V CB 0.250 32.137 31.823 0.107 0.000 0.689 56 V HN 0.662 8.670 8.190 0.036 0.204 0.462 57 M N 0.382 120.006 119.600 0.039 0.000 2.156 57 M HA -0.316 4.183 4.480 0.031 0.000 0.264 57 M C 1.047 177.371 176.300 0.041 0.000 1.067 57 M CA 2.263 57.580 55.300 0.030 0.000 1.131 57 M CB -0.453 32.151 32.600 0.007 0.000 1.368 57 M HN 0.621 8.694 8.290 0.026 0.232 0.416 58 E N -1.420 118.802 120.200 0.036 0.000 2.204 58 E HA -0.340 4.026 4.350 0.028 0.000 0.195 58 E C 1.891 178.518 176.600 0.044 0.000 0.990 58 E CA 2.881 59.301 56.400 0.033 0.000 0.821 58 E CB -0.371 29.345 29.700 0.026 0.000 0.750 58 E HN -0.158 8.221 8.360 0.032 0.000 0.477 59 T N -1.066 113.525 114.554 0.062 0.000 2.915 59 T HA -0.220 4.163 4.350 0.054 0.000 0.269 59 T C 1.072 175.825 174.700 0.087 0.000 1.071 59 T CA 2.841 64.985 62.100 0.074 0.000 1.132 59 T CB 0.043 68.972 68.868 0.102 0.000 0.878 59 T HN -0.576 7.558 8.240 0.066 0.145 0.479 60 L N -2.619 118.663 121.223 0.098 0.000 2.433 60 L HA 0.094 4.495 4.340 0.101 0.000 0.200 60 L C 0.423 177.328 176.870 0.059 0.000 1.059 60 L CA 0.890 55.790 54.840 0.101 0.000 0.835 60 L CB 1.039 43.183 42.059 0.141 0.000 1.076 60 L HN -0.512 7.610 8.230 0.091 0.162 0.481 61 D N 0.307 120.735 120.400 0.048 0.000 2.934 61 D HA 0.068 4.948 4.640 0.023 -0.226 0.237 61 D C 0.107 176.421 176.300 0.023 0.000 1.158 61 D CA -1.157 52.860 54.000 0.028 0.000 0.971 61 D CB -1.766 39.048 40.800 0.023 0.000 1.123 61 D HN 0.635 8.906 8.370 0.053 0.131 0.467 62 E N 1.398 121.611 120.200 0.022 0.000 2.515 62 E HA -0.241 4.206 4.350 0.019 -0.085 0.201 62 E C 0.101 176.707 176.600 0.011 0.000 1.071 62 E CA 1.353 57.763 56.400 0.017 0.000 0.880 62 E CB -0.093 29.617 29.700 0.016 0.000 0.828 62 E HN -0.119 8.173 8.360 0.024 0.082 0.540 63 D N -2.138 118.267 120.400 0.009 0.000 2.240 63 D HA -0.017 4.626 4.640 0.005 0.000 0.206 63 D C 0.881 177.185 176.300 0.008 0.000 0.963 63 D CA 0.715 54.719 54.000 0.006 0.000 0.863 63 D CB 0.489 41.291 40.800 0.002 0.000 0.973 63 D HN -0.654 7.729 8.370 0.010 -0.007 0.501 64 G N -0.434 108.372 108.800 0.010 0.000 2.143 64 G HA2 -0.344 3.623 3.960 0.011 0.000 0.249 64 G HA3 -0.344 3.622 3.960 0.009 0.000 0.249 64 G C 0.101 175.006 174.900 0.008 0.000 0.981 64 G CA 0.564 45.670 45.100 0.010 0.000 0.665 64 G HN -0.075 8.327 8.290 0.011 -0.105 0.528 65 D N 1.066 121.471 120.400 0.008 0.000 2.336 65 D HA -0.073 4.572 4.640 0.008 0.000 0.229 65 D C 1.174 177.480 176.300 0.010 0.000 1.061 65 D CA -1.010 52.995 54.000 0.009 0.000 0.875 65 D CB -0.443 40.362 40.800 0.009 0.000 0.904 65 D HN -0.489 8.010 8.370 0.008 -0.124 0.525 66 G N 0.217 109.022 108.800 0.009 0.000 2.246 66 G HA2 -0.508 3.442 3.960 0.007 0.000 0.273 66 G HA3 -0.508 3.456 3.960 0.007 0.000 0.273 66 G C -1.915 172.991 174.900 0.011 0.000 1.055 66 G CA 0.313 45.418 45.100 0.008 0.000 0.851 66 G HN 0.249 8.524 8.290 0.010 0.021 0.500 67 E N -1.615 118.594 120.200 0.014 0.000 2.390 67 E HA 0.881 5.435 4.350 0.022 -0.191 0.277 67 E C -2.976 173.639 176.600 0.026 0.000 0.939 67 E CA -1.844 54.569 56.400 0.021 0.000 0.769 67 E CB 4.394 34.107 29.700 0.022 0.000 1.251 67 E HN 0.325 9.495 8.360 0.014 -0.802 0.450 68 C N 3.545 122.870 119.300 0.041 0.000 2.383 68 C HA 0.599 5.340 4.460 0.043 -0.254 0.330 68 C C -1.466 173.572 174.990 0.081 0.000 1.168 68 C CA -3.193 55.863 59.018 0.063 0.000 1.374 68 C CB 1.224 29.017 27.740 0.088 0.000 2.014 68 C HN 0.567 8.724 8.230 0.046 0.101 0.439 69 D N 7.513 127.908 120.400 -0.008 0.000 2.377 69 D HA 0.094 4.748 4.640 0.024 0.000 0.245 69 D C 1.454 177.706 176.300 -0.081 0.000 1.196 69 D CA 0.358 54.280 54.000 -0.130 0.000 0.962 69 D CB 1.341 41.870 40.800 -0.451 0.000 1.127 69 D HN -0.614 7.893 8.370 -0.043 -0.162 0.471 70 F N 0.892 120.998 119.950 0.260 0.000 2.120 70 F HA -0.488 4.354 4.527 0.526 0.000 0.300 70 F C 1.181 177.035 175.800 0.089 0.000 1.095 70 F CA 4.347 62.477 58.000 0.216 0.000 1.249 70 F CB -0.917 37.956 39.000 -0.213 0.000 0.995 70 F HN 0.633 8.893 8.300 -0.068 0.000 0.480 71 Q N 0.405 119.913 119.800 -0.487 0.000 2.084 71 Q HA -0.372 4.013 4.340 0.076 0.000 0.202 71 Q C 1.996 177.950 176.000 -0.077 0.000 0.978 71 Q CA 3.565 59.279 55.803 -0.148 0.000 0.844 71 Q CB -0.640 27.935 28.738 -0.272 0.000 0.898 71 Q HN 0.242 7.371 8.270 -1.891 0.006 0.426 72 E N -1.100 119.046 120.200 -0.089 0.000 2.072 72 E HA -0.301 4.059 4.350 0.018 0.000 0.190 72 E C 2.261 178.962 176.600 0.168 0.000 0.982 72 E CA 2.806 59.225 56.400 0.031 0.000 0.803 72 E CB -0.323 29.391 29.700 0.023 0.000 0.755 72 E HN 0.057 8.197 8.360 -0.219 0.089 0.453 73 F N 1.931 121.941 119.950 0.100 0.000 2.186 73 F HA -0.259 4.366 4.527 0.163 0.000 0.299 73 F C 1.364 177.295 175.800 0.218 0.000 1.090 73 F CA 1.566 59.675 58.000 0.182 0.000 1.307 73 F CB 0.138 39.296 39.000 0.264 0.000 1.019 73 F HN 0.473 8.845 8.300 0.304 0.111 0.489 74 M N -0.624 118.786 119.600 -0.317 0.000 2.202 74 M HA -0.397 3.602 4.480 -0.802 0.000 0.262 74 M C 1.251 177.446 176.300 -0.175 0.000 1.063 74 M CA 2.580 57.625 55.300 -0.424 0.000 1.097 74 M CB -0.633 31.849 32.600 -0.196 0.000 1.382 74 M HN 0.175 8.423 8.290 -0.055 0.009 0.413 75 A N -2.448 120.349 122.820 -0.038 0.000 2.015 75 A HA -0.205 4.098 4.320 -0.028 0.000 0.219 75 A C 1.529 179.142 177.584 0.049 0.000 1.163 75 A CA 2.630 54.670 52.037 0.006 0.000 0.646 75 A CB -1.342 17.677 19.000 0.031 0.000 0.806 75 A HN -0.615 7.409 8.150 -0.006 0.122 0.448 76 F N 0.024 119.977 119.950 0.006 0.000 2.126 76 F HA -0.388 4.175 4.527 0.060 0.000 0.299 76 F C 0.556 176.377 175.800 0.034 0.000 1.096 76 F CA 3.660 61.701 58.000 0.069 0.000 1.255 76 F CB 0.006 39.132 39.000 0.209 0.000 0.997 76 F HN -0.573 7.759 8.300 0.278 0.135 0.479 77 V N -2.611 117.354 119.914 0.086 0.000 2.343 77 V HA -0.511 3.623 4.120 0.024 0.000 0.247 77 V C 2.081 178.108 176.094 -0.112 0.000 1.051 77 V CA 3.893 66.185 62.300 -0.013 0.000 1.036 77 V CB -0.987 30.822 31.823 -0.024 0.000 0.654 77 V HN -0.604 7.650 8.190 0.111 0.003 0.451 78 S N 0.571 116.213 115.700 -0.096 0.000 2.368 78 S HA -0.373 4.055 4.470 -0.069 0.000 0.225 78 S C 2.261 176.791 174.600 -0.117 0.000 1.030 78 S CA 3.366 61.515 58.200 -0.085 0.000 0.999 78 S CB -0.412 62.752 63.200 -0.059 0.000 0.844 78 S HN -0.615 7.568 8.310 -0.078 0.080 0.459 79 M N 3.871 123.369 119.600 -0.169 0.000 2.086 79 M HA -0.302 4.105 4.480 -0.122 0.000 0.261 79 M C 2.132 178.280 176.300 -0.254 0.000 1.067 79 M CA 3.774 58.956 55.300 -0.198 0.000 1.116 79 M CB 0.268 32.730 32.600 -0.230 0.000 1.348 79 M HN 0.171 8.183 8.290 -0.161 0.181 0.407 80 V N -2.152 117.521 119.914 -0.400 0.000 2.719 80 V HA -0.446 3.517 4.120 -0.262 0.000 0.252 80 V C 1.947 177.953 176.094 -0.146 0.000 1.065 80 V CA 3.676 65.788 62.300 -0.312 0.000 1.086 80 V CB -0.579 30.992 31.823 -0.419 0.000 0.700 80 V HN 0.336 8.196 8.190 -0.549 0.000 0.467 81 T N 2.795 117.280 114.554 -0.115 0.000 2.746 81 T HA -0.295 4.046 4.350 -0.015 0.000 0.267 81 T C 2.031 176.719 174.700 -0.020 0.000 1.039 81 T CA 5.352 67.426 62.100 -0.042 0.000 1.142 81 T CB -0.177 68.669 68.868 -0.038 0.000 0.866 81 T HN 0.715 8.647 8.240 -0.153 0.217 0.444 82 T N 0.555 115.089 114.554 -0.034 0.000 2.821 82 T HA -0.352 4.034 4.350 0.059 0.000 0.267 82 T C 1.516 176.217 174.700 0.000 0.000 1.046 82 T CA 3.820 65.926 62.100 0.011 0.000 1.139 82 T CB -0.298 68.568 68.868 -0.004 0.000 0.871 82 T HN 0.030 8.223 8.240 -0.067 0.007 0.454 83 A N 2.860 125.651 122.820 -0.048 0.000 1.902 83 A HA -0.264 4.018 4.320 -0.065 0.000 0.217 83 A C 1.636 179.187 177.584 -0.054 0.000 1.181 83 A CA 2.902 54.901 52.037 -0.063 0.000 0.623 83 A CB -0.938 18.011 19.000 -0.085 0.000 0.818 83 A HN -0.425 7.603 8.150 -0.073 0.077 0.443 84 C N -1.807 117.473 119.300 -0.034 0.000 2.429 84 C HA -0.357 4.076 4.460 -0.045 0.000 0.277 84 C C 0.968 175.968 174.990 0.017 0.000 1.262 84 C CA 3.442 62.453 59.018 -0.013 0.000 1.733 84 C CB -1.197 26.551 27.740 0.012 0.000 2.010 84 C HN -0.576 7.628 8.230 -0.035 0.005 0.483 85 H N -0.726 118.291 119.070 -0.087 0.000 2.387 85 H HA -0.289 4.223 4.556 -0.073 0.000 0.299 85 H C 1.108 176.213 175.328 -0.373 0.000 1.090 85 H CA 2.846 58.821 56.048 -0.121 0.000 1.332 85 H CB 0.546 30.277 29.762 -0.052 0.000 1.386 85 H HN -0.751 7.522 8.280 0.112 0.073 0.516 86 E N -2.258 117.671 120.200 -0.452 0.000 2.110 86 E HA -0.346 3.397 4.350 -1.013 0.000 0.193 86 E C 0.469 176.401 176.600 -1.113 0.000 0.988 86 E CA 1.591 57.529 56.400 -0.770 0.000 0.804 86 E CB 0.300 29.826 29.700 -0.291 0.000 0.745 86 E HN -0.520 7.649 8.360 -0.169 0.090 0.458 87 F N 1.119 120.670 119.950 -0.665 0.000 2.518 87 F HA -0.223 4.085 4.527 -0.364 0.000 0.375 87 F C -1.108 174.369 175.800 -0.537 0.000 1.097 87 F CA 1.089 58.810 58.000 -0.465 0.000 1.108 87 F CB -0.355 38.504 39.000 -0.236 0.000 1.078 87 F HN -0.802 7.293 8.300 -0.190 0.091 0.564 88 F N 8.267 127.909 119.950 -0.513 0.000 2.405 88 F HA 0.076 4.521 4.527 -0.136 0.000 0.355 88 F C -0.244 175.326 175.800 -0.382 0.000 1.121 88 F CA -1.776 56.040 58.000 -0.307 0.000 1.112 88 F CB 0.895 39.756 39.000 -0.232 0.000 1.126 88 F HN -0.309 7.522 8.300 -0.781 0.000 0.481 89 E N 5.794 126.036 120.200 0.071 0.000 2.168 89 E HA -0.212 4.231 4.350 0.155 0.000 0.254 89 E C 0.002 176.649 176.600 0.078 0.000 1.228 89 E CA 0.025 56.496 56.400 0.118 0.000 0.956 89 E CB -0.382 29.426 29.700 0.181 0.000 1.031 89 E HN 0.424 8.890 8.360 0.176 0.000 0.441 90 H N 6.482 125.522 119.070 -0.049 0.000 2.353 90 H HA -0.200 4.333 4.556 -0.039 0.000 0.300 90 H C -0.029 175.300 175.328 0.003 0.000 1.090 90 H CA 1.929 57.957 56.048 -0.033 0.000 1.327 90 H CB 0.472 30.203 29.762 -0.050 0.000 1.383 90 H HN 0.307 8.623 8.280 0.060 0.000 0.508 91 E N 0.000 120.180 120.200 -0.034 0.000 2.725 91 E HA 0.000 4.239 4.350 -0.185 0.000 0.291 91 E CA 0.000 56.352 56.400 -0.079 0.000 0.976 91 E CB 0.000 29.717 29.700 0.028 0.000 0.812 91 E HN 0.000 8.420 8.360 0.108 0.005 0.440