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 2jre_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHGYSDASG FSLYSVELFR EKDTSSLGIS ISGMRDQSTT GEATGIYVKS DATA SEQUENCE LIPGSAAALD GRIEPNDKIL RVDDVNVQGM AQSDVVEVLR NAGNPVRLLL DATA SEQUENCE IRRLPLLE 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 4.020 3.960 0.100 0.000 0.244 1 G C 0.000 174.886 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.128 45.100 0.047 0.000 0.502 2 S N 0.221 115.829 115.700 -0.153 0.000 2.512 2 S HA 0.024 4.427 4.470 -0.112 0.000 0.216 2 S C 0.006 174.482 174.600 -0.206 0.000 1.006 2 S CA 0.212 58.296 58.200 -0.194 0.000 0.915 2 S CB 0.666 63.721 63.200 -0.242 0.000 0.824 2 S HN 0.190 8.342 8.310 -0.264 0.000 0.497 3 H N 2.415 121.487 119.070 0.003 0.000 3.046 3 H HA -0.054 4.484 4.556 -0.029 0.000 0.303 3 H C -0.310 175.048 175.328 0.049 0.000 1.002 3 H CA 0.358 56.434 56.048 0.048 0.000 1.460 3 H CB 0.438 30.294 29.762 0.156 0.000 1.493 3 H HN -0.397 7.721 8.280 -0.271 0.000 0.559 4 G N 1.075 109.923 108.800 0.081 0.000 2.619 4 G HA2 0.129 4.148 3.960 0.099 0.000 0.201 4 G HA3 0.129 4.078 3.960 -0.017 0.000 0.201 4 G C -1.671 173.336 174.900 0.178 0.000 1.188 4 G CA -0.060 45.083 45.100 0.072 0.000 0.663 4 G HN 0.124 8.335 8.290 -0.132 0.000 0.757 5 Y N -1.877 118.435 120.300 0.021 0.000 3.234 5 Y HA -0.423 4.148 4.550 0.036 0.000 0.207 5 Y C -1.426 174.482 175.900 0.014 0.000 1.316 5 Y CA -0.810 57.309 58.100 0.032 0.000 1.309 5 Y CB -1.605 36.889 38.460 0.056 0.000 1.408 5 Y HN 0.222 8.309 8.280 -0.322 0.000 0.544 6 S N 0.539 116.281 115.700 0.070 0.000 2.437 6 S HA -0.103 4.374 4.470 0.012 0.000 0.304 6 S C 0.107 174.741 174.600 0.057 0.000 1.167 6 S CA 0.643 58.863 58.200 0.033 0.000 1.106 6 S CB -0.451 62.748 63.200 -0.002 0.000 1.099 6 S HN -0.231 8.087 8.310 0.014 0.000 0.524 7 D N 2.444 122.892 120.400 0.080 0.000 3.908 7 D HA -0.380 4.318 4.640 0.097 0.000 0.237 7 D C -1.911 174.455 176.300 0.109 0.000 1.091 7 D CA 1.450 55.502 54.000 0.087 0.000 1.147 7 D CB -1.381 39.453 40.800 0.057 0.000 0.857 7 D HN -0.097 8.319 8.370 0.077 0.000 0.410 8 A N 1.850 124.771 122.820 0.168 0.000 2.599 8 A HA 0.246 4.649 4.320 0.138 0.000 0.281 8 A C -0.329 177.418 177.584 0.272 0.000 1.137 8 A CA -0.317 51.837 52.037 0.195 0.000 0.767 8 A CB 1.823 20.962 19.000 0.232 0.000 1.266 8 A HN -0.299 7.966 8.150 0.192 0.000 0.420 9 S N 0.885 116.704 115.700 0.198 0.000 3.445 9 S HA -0.366 4.189 4.470 0.142 0.000 0.319 9 S C -0.051 174.654 174.600 0.175 0.000 1.209 9 S CA 0.579 58.915 58.200 0.227 0.000 0.934 9 S CB -0.230 63.157 63.200 0.311 0.000 0.999 9 S HN 0.733 9.126 8.310 0.138 0.000 0.582 10 G N -4.397 104.430 108.800 0.045 0.000 2.248 10 G HA2 -0.320 3.573 3.960 -0.113 0.000 0.252 10 G HA3 -0.320 3.442 3.960 -0.330 0.000 0.252 10 G C -2.120 172.461 174.900 -0.531 0.000 1.085 10 G CA 0.163 45.133 45.100 -0.218 0.000 0.845 10 G HN -0.004 8.294 8.290 0.099 0.051 0.494 11 F N -2.483 117.508 119.950 0.069 0.000 2.617 11 F HA 0.263 4.828 4.527 0.063 0.000 0.325 11 F C -1.730 174.121 175.800 0.086 0.000 1.179 11 F CA -1.146 56.890 58.000 0.059 0.000 0.965 11 F CB 3.384 42.388 39.000 0.006 0.000 1.232 11 F HN -1.035 7.313 8.300 0.214 0.081 0.461 12 S N 1.498 117.344 115.700 0.244 0.000 2.540 12 S HA 0.663 5.435 4.470 0.145 -0.215 0.275 12 S C -1.531 173.085 174.600 0.026 0.000 1.123 12 S CA -1.600 56.664 58.200 0.108 0.000 0.907 12 S CB 3.098 66.291 63.200 -0.012 0.000 1.081 12 S HN -0.109 8.359 8.310 0.264 0.000 0.476 13 L N 6.279 127.460 121.223 -0.071 0.000 2.319 13 L HA -0.034 4.337 4.340 0.053 0.000 0.280 13 L C -0.652 176.073 176.870 -0.242 0.000 1.099 13 L CA 0.398 55.209 54.840 -0.050 0.000 0.828 13 L CB 0.064 42.136 42.059 0.021 0.000 1.150 13 L HN 0.052 8.269 8.230 -0.021 0.000 0.442 14 Y N 3.855 124.184 120.300 0.048 0.000 2.409 14 Y HA 0.164 4.741 4.550 0.044 0.000 0.343 14 Y C -1.482 174.439 175.900 0.035 0.000 0.973 14 Y CA -0.720 57.404 58.100 0.040 0.000 1.064 14 Y CB 3.836 42.315 38.460 0.031 0.000 1.207 14 Y HN 0.472 8.882 8.280 0.217 0.000 0.452 15 S N 2.033 117.837 115.700 0.174 0.000 2.557 15 S HA 0.705 5.423 4.470 0.107 -0.184 0.291 15 S C -1.735 172.929 174.600 0.107 0.000 1.116 15 S CA -1.713 56.555 58.200 0.113 0.000 0.992 15 S CB 1.988 65.232 63.200 0.073 0.000 1.028 15 S HN 0.185 8.600 8.310 0.175 0.000 0.484 16 V N 2.768 122.733 119.914 0.086 0.000 2.919 16 V HA 0.267 4.435 4.120 0.080 0.000 0.316 16 V C -1.318 174.817 176.094 0.068 0.000 1.077 16 V CA -1.691 60.653 62.300 0.074 0.000 0.977 16 V CB 2.763 34.621 31.823 0.059 0.000 1.039 16 V HN 0.111 8.348 8.190 0.078 0.000 0.441 17 E N 3.195 123.441 120.200 0.077 0.000 2.092 17 E HA 0.244 4.644 4.350 0.084 0.000 0.271 17 E C -1.241 175.437 176.600 0.131 0.000 0.919 17 E CA -0.626 55.831 56.400 0.094 0.000 0.760 17 E CB 0.721 30.477 29.700 0.092 0.000 1.106 17 E HN 0.191 8.598 8.360 0.078 0.000 0.408 18 L N 3.665 124.958 121.223 0.116 0.000 2.286 18 L HA 0.380 4.793 4.340 0.121 0.000 0.265 18 L C -2.140 174.842 176.870 0.187 0.000 1.012 18 L CA -1.869 53.026 54.840 0.091 0.000 0.818 18 L CB 3.904 45.943 42.059 -0.032 0.000 1.337 18 L HN 0.160 8.445 8.230 0.092 0.000 0.438 19 F N -5.625 114.330 119.950 0.007 0.000 2.574 19 F HA 0.323 4.854 4.527 0.006 0.000 0.313 19 F C -1.591 174.212 175.800 0.004 0.000 1.130 19 F CA -2.504 55.500 58.000 0.006 0.000 0.936 19 F CB 2.474 41.477 39.000 0.006 0.000 1.219 19 F HN -0.041 7.952 8.300 -0.512 0.000 0.445 20 R N 3.365 123.910 120.500 0.075 0.000 2.391 20 R HA 0.164 4.454 4.340 -0.084 0.000 0.310 20 R C -0.908 175.446 176.300 0.091 0.000 1.174 20 R CA -0.920 55.186 56.100 0.011 0.000 1.118 20 R CB -0.630 29.672 30.300 0.005 0.000 1.134 20 R HN 0.016 8.253 8.270 0.127 0.109 0.524 21 E N 3.373 123.644 120.200 0.119 0.000 2.715 21 E HA 0.180 4.595 4.350 0.108 0.000 0.224 21 E C -1.216 175.436 176.600 0.086 0.000 0.962 21 E CA -0.577 55.910 56.400 0.146 0.000 1.145 21 E CB 1.055 30.913 29.700 0.265 0.000 1.083 21 E HN 0.040 8.429 8.360 0.049 0.000 0.506 22 K N -0.804 119.618 120.400 0.035 0.000 2.208 22 K HA 0.275 4.613 4.320 0.032 0.000 0.247 22 K C 0.253 176.856 176.600 0.004 0.000 0.953 22 K CA -1.362 54.935 56.287 0.016 0.000 0.837 22 K CB 1.043 33.537 32.500 -0.011 0.000 1.131 22 K HN -0.345 7.910 8.250 0.009 0.000 0.431 23 D N -0.184 120.220 120.400 0.005 0.000 2.323 23 D HA -0.079 4.562 4.640 0.003 0.000 0.239 23 D C 0.043 176.339 176.300 -0.006 0.000 1.129 23 D CA 1.223 55.224 54.000 0.001 0.000 0.865 23 D CB -0.707 40.095 40.800 0.004 0.000 0.913 23 D HN 0.448 8.823 8.370 0.009 0.000 0.517 24 T N -5.080 109.466 114.554 -0.014 0.000 3.051 24 T HA -0.228 4.112 4.350 -0.016 0.000 0.269 24 T C 0.288 174.975 174.700 -0.021 0.000 1.127 24 T CA 0.495 62.583 62.100 -0.020 0.000 1.107 24 T CB -0.420 68.430 68.868 -0.031 0.000 0.898 24 T HN -0.463 7.639 8.240 -0.015 0.130 0.517 25 S N -0.766 114.924 115.700 -0.018 0.000 3.445 25 S HA -0.348 4.113 4.470 -0.014 0.000 0.319 25 S C -1.565 173.021 174.600 -0.024 0.000 1.209 25 S CA 1.553 59.742 58.200 -0.017 0.000 0.934 25 S CB -0.538 62.654 63.200 -0.014 0.000 0.999 25 S HN -0.083 8.148 8.310 -0.015 0.070 0.582 26 S N -3.311 112.369 115.700 -0.032 0.000 2.567 26 S HA 0.225 4.673 4.470 -0.036 0.000 0.270 26 S C -1.394 173.172 174.600 -0.056 0.000 1.152 26 S CA -0.847 57.329 58.200 -0.039 0.000 0.835 26 S CB 2.106 65.284 63.200 -0.036 0.000 1.115 26 S HN -0.741 7.496 8.310 -0.035 0.052 0.459 27 L N -0.431 120.755 121.223 -0.061 0.000 2.590 27 L HA 0.170 4.443 4.340 -0.111 0.000 0.227 27 L C 0.692 177.515 176.870 -0.079 0.000 1.099 27 L CA 0.304 55.093 54.840 -0.085 0.000 0.872 27 L CB 0.949 42.961 42.059 -0.080 0.000 1.088 27 L HN 0.562 8.761 8.230 -0.051 0.000 0.479 28 G N -3.404 105.361 108.800 -0.059 0.000 2.135 28 G HA2 -0.293 3.640 3.960 -0.045 0.000 0.183 28 G HA3 -0.293 3.634 3.960 -0.056 0.000 0.183 28 G C -0.859 174.015 174.900 -0.044 0.000 1.004 28 G CA 0.103 45.172 45.100 -0.051 0.000 0.677 28 G HN -0.119 8.096 8.290 -0.053 0.043 0.512 29 I N 0.004 120.548 120.570 -0.043 0.000 2.312 29 I HA 0.041 4.190 4.170 -0.036 0.000 0.290 29 I C -1.076 175.013 176.117 -0.045 0.000 1.008 29 I CA -0.705 60.571 61.300 -0.040 0.000 1.226 29 I CB 0.861 38.839 38.000 -0.036 0.000 1.371 29 I HN -0.352 7.831 8.210 -0.045 0.000 0.468 30 S N 8.353 124.024 115.700 -0.048 0.000 2.532 30 S HA 0.400 4.834 4.470 -0.060 0.000 0.318 30 S C -1.175 173.371 174.600 -0.090 0.000 1.083 30 S CA -2.064 56.100 58.200 -0.060 0.000 1.131 30 S CB 0.021 63.192 63.200 -0.049 0.000 0.973 30 S HN -0.074 8.211 8.310 -0.041 0.000 0.468 31 I N 2.363 122.863 120.570 -0.116 0.000 2.783 31 I HA 0.840 5.014 4.170 -0.239 -0.146 0.312 31 I C -0.951 175.019 176.117 -0.245 0.000 0.988 31 I CA -2.164 59.016 61.300 -0.200 0.000 1.182 31 I CB 2.079 39.977 38.000 -0.171 0.000 1.368 31 I HN -0.088 8.066 8.210 -0.095 0.000 0.511 32 S N 1.996 117.436 115.700 -0.433 0.000 2.537 32 S HA 0.262 4.603 4.470 -0.214 0.000 0.270 32 S C -0.916 173.421 174.600 -0.437 0.000 1.142 32 S CA -0.778 57.210 58.200 -0.352 0.000 0.870 32 S CB 3.057 66.104 63.200 -0.255 0.000 1.112 32 S HN 0.061 7.963 8.310 -0.680 0.000 0.466 33 G N 2.287 110.981 108.800 -0.176 0.000 2.420 33 G HA2 0.238 4.169 3.960 -0.048 0.000 0.284 33 G HA3 0.238 4.183 3.960 -0.025 0.000 0.284 33 G C -1.522 173.420 174.900 0.071 0.000 1.177 33 G CA -0.862 44.208 45.100 -0.050 0.000 0.841 33 G HN 0.056 8.271 8.290 -0.125 0.000 0.527 34 M N 1.101 120.814 119.600 0.188 0.000 2.342 34 M HA 0.133 4.731 4.480 0.196 0.000 0.332 34 M C -0.094 176.259 176.300 0.090 0.000 1.166 34 M CA 0.557 55.968 55.300 0.185 0.000 1.086 34 M CB 1.723 34.445 32.600 0.202 0.000 1.541 34 M HN 0.305 8.715 8.290 0.201 0.000 0.462 35 R N 4.433 124.973 120.500 0.066 0.000 2.346 35 R HA 0.192 4.553 4.340 0.036 0.000 0.309 35 R C -1.347 174.971 176.300 0.030 0.000 1.119 35 R CA -0.603 55.520 56.100 0.039 0.000 1.112 35 R CB -0.198 30.121 30.300 0.031 0.000 1.132 35 R HN 0.279 8.593 8.270 0.073 0.000 0.538 36 D N 3.785 124.201 120.400 0.026 0.000 2.193 36 D HA 0.153 4.802 4.640 0.015 0.000 0.244 36 D C -0.173 176.134 176.300 0.013 0.000 1.064 36 D CA 0.072 54.083 54.000 0.017 0.000 0.845 36 D CB 1.514 42.323 40.800 0.016 0.000 1.148 36 D HN 0.256 8.644 8.370 0.029 0.000 0.464 37 Q N 2.054 121.859 119.800 0.009 0.000 2.139 37 Q HA 0.108 4.453 4.340 0.007 0.000 0.219 37 Q C -0.913 175.090 176.000 0.005 0.000 0.805 37 Q CA 0.262 56.069 55.803 0.007 0.000 1.024 37 Q CB 0.923 29.665 28.738 0.007 0.000 1.163 37 Q HN 0.560 8.835 8.270 0.008 0.000 0.485 38 S N -0.475 115.228 115.700 0.004 0.000 2.535 38 S HA 0.197 4.669 4.470 0.003 0.000 0.272 38 S C -1.421 173.180 174.600 0.002 0.000 1.149 38 S CA -0.412 57.790 58.200 0.003 0.000 0.888 38 S CB 2.068 65.269 63.200 0.002 0.000 1.110 38 S HN -0.634 7.618 8.310 0.005 0.061 0.463 39 T N 0.202 114.756 114.554 0.001 0.000 2.817 39 T HA 0.107 4.457 4.350 -0.001 0.000 0.293 39 T C 0.069 174.768 174.700 -0.002 0.000 0.964 39 T CA -0.025 62.074 62.100 -0.001 0.000 1.085 39 T CB 0.856 69.723 68.868 -0.001 0.000 0.921 39 T HN 0.146 8.386 8.240 0.001 0.000 0.502 40 T N 4.353 118.904 114.554 -0.004 0.000 3.684 40 T HA 0.061 4.409 4.350 -0.004 0.000 0.317 40 T C 0.526 175.221 174.700 -0.009 0.000 0.922 40 T CA 0.414 62.511 62.100 -0.005 0.000 0.999 40 T CB 0.265 69.130 68.868 -0.004 0.000 1.204 40 T HN 0.672 8.909 8.240 -0.005 0.000 0.534 41 G N 1.343 110.137 108.800 -0.010 0.000 2.493 41 G HA2 -0.219 3.731 3.960 -0.015 0.000 0.206 41 G HA3 -0.219 3.729 3.960 -0.019 0.000 0.206 41 G C -1.330 173.558 174.900 -0.019 0.000 1.109 41 G CA -0.174 44.916 45.100 -0.016 0.000 0.689 41 G HN -0.155 8.130 8.290 -0.008 0.000 0.516 42 E N -0.206 119.983 120.200 -0.018 0.000 2.212 42 E HA 0.294 4.631 4.350 -0.022 0.000 0.270 42 E C -1.871 174.723 176.600 -0.009 0.000 0.956 42 E CA -0.885 55.504 56.400 -0.019 0.000 0.825 42 E CB 0.986 30.671 29.700 -0.025 0.000 1.167 42 E HN -0.016 8.267 8.360 -0.016 0.067 0.400 43 A N 2.330 125.148 122.820 -0.003 0.000 2.532 43 A HA 0.241 4.566 4.320 0.008 0.000 0.296 43 A C -1.112 176.484 177.584 0.020 0.000 1.058 43 A CA -0.359 51.683 52.037 0.007 0.000 0.729 43 A CB 1.572 20.575 19.000 0.006 0.000 1.285 43 A HN -0.086 8.061 8.150 -0.005 0.000 0.396 44 T N 0.053 114.629 114.554 0.037 0.000 0.541 44 T HA -0.332 4.069 4.350 0.084 0.000 0.774 44 T C -0.832 173.917 174.700 0.081 0.000 0.992 44 T CA 0.755 62.892 62.100 0.062 0.000 4.077 44 T CB -0.256 68.637 68.868 0.042 0.000 2.303 44 T HN 0.175 8.716 8.240 0.034 -0.280 0.398 45 G N -1.564 107.296 108.800 0.100 0.000 2.535 45 G HA2 -0.123 3.881 3.960 0.072 0.000 0.662 45 G HA3 -0.123 3.908 3.960 0.118 0.000 0.662 45 G C -1.515 173.493 174.900 0.181 0.000 1.417 45 G CA -0.696 44.475 45.100 0.117 0.000 0.866 45 G HN -0.193 8.148 8.290 0.084 0.000 0.647 46 I N 2.608 123.245 120.570 0.112 0.000 2.352 46 I HA 0.204 4.361 4.170 -0.022 0.000 0.290 46 I C -1.154 175.046 176.117 0.138 0.000 1.036 46 I CA -1.376 59.957 61.300 0.055 0.000 1.336 46 I CB -1.075 36.929 38.000 0.006 0.000 1.407 46 I HN 0.251 8.508 8.210 0.080 0.000 0.497 47 Y N 1.602 121.900 120.300 -0.002 0.000 2.544 47 Y HA 0.258 4.889 4.550 0.000 -0.081 0.342 47 Y C -2.841 173.056 175.900 -0.005 0.000 1.062 47 Y CA -1.916 56.183 58.100 -0.001 0.000 1.023 47 Y CB 1.894 40.356 38.460 0.003 0.000 1.308 47 Y HN -0.136 7.935 8.280 -0.349 0.000 0.457 48 V N 0.650 120.617 119.914 0.088 0.000 2.583 48 V HA -0.048 4.163 4.120 -0.079 -0.139 0.287 48 V C -0.552 175.596 176.094 0.090 0.000 1.051 48 V CA 0.565 62.873 62.300 0.013 0.000 1.010 48 V CB 0.208 32.042 31.823 0.018 0.000 0.988 48 V HN 0.449 8.729 8.190 0.151 0.000 0.478 49 K N 7.061 127.471 120.400 0.018 0.000 2.511 49 K HA 0.203 4.595 4.320 0.120 0.000 0.206 49 K C -0.413 176.200 176.600 0.020 0.000 1.333 49 K CA -0.353 55.972 56.287 0.065 0.000 0.957 49 K CB 2.670 35.213 32.500 0.072 0.000 1.172 49 K HN 0.477 8.698 8.250 -0.049 0.000 0.547 50 S N -2.015 113.679 115.700 -0.009 0.000 2.697 50 S HA 0.340 4.806 4.470 -0.007 0.000 0.289 50 S C -2.407 172.180 174.600 -0.021 0.000 1.149 50 S CA -0.880 57.312 58.200 -0.014 0.000 0.850 50 S CB 1.962 65.150 63.200 -0.019 0.000 1.151 50 S HN -0.542 7.752 8.310 -0.027 0.000 0.491 51 L N -0.450 120.760 121.223 -0.021 0.000 2.409 51 L HA 0.581 5.070 4.340 -0.030 -0.167 0.255 51 L C -0.950 175.904 176.870 -0.027 0.000 1.027 51 L CA -1.318 53.507 54.840 -0.026 0.000 0.834 51 L CB 4.349 46.393 42.059 -0.024 0.000 1.426 51 L HN 0.012 8.231 8.230 -0.019 0.000 0.411 52 I N 2.112 122.664 120.570 -0.031 0.000 2.337 52 I HA 0.361 4.515 4.170 -0.026 0.000 0.285 52 I C -2.358 173.741 176.117 -0.031 0.000 1.041 52 I CA -2.990 58.292 61.300 -0.030 0.000 1.199 52 I CB 0.611 38.591 38.000 -0.033 0.000 1.370 52 I HN 0.096 8.183 8.210 -0.035 0.102 0.470 53 P HA -0.117 4.288 4.420 -0.024 0.000 0.264 53 P C 0.003 177.289 177.300 -0.025 0.000 1.183 53 P CA 0.929 64.015 63.100 -0.023 0.000 0.763 53 P CB 0.382 32.072 31.700 -0.017 0.000 0.807 54 G N 3.648 112.432 108.800 -0.026 0.000 2.213 54 G HA2 -0.241 3.707 3.960 -0.020 0.000 0.236 54 G HA3 -0.241 3.706 3.960 -0.022 0.000 0.236 54 G C -0.079 174.798 174.900 -0.040 0.000 0.991 54 G CA -0.250 44.834 45.100 -0.026 0.000 0.629 54 G HN 0.246 8.520 8.290 -0.026 0.000 0.517 55 S N 0.885 116.553 115.700 -0.052 0.000 2.686 55 S HA 0.198 4.621 4.470 -0.079 0.000 0.270 55 S C -0.026 174.506 174.600 -0.114 0.000 1.194 55 S CA -0.650 57.502 58.200 -0.079 0.000 0.990 55 S CB 1.408 64.564 63.200 -0.074 0.000 1.029 55 S HN -0.676 7.529 8.310 -0.046 0.077 0.560 56 A N 1.498 124.208 122.820 -0.182 0.000 1.858 56 A HA -0.341 3.796 4.320 -0.306 0.000 0.216 56 A C 1.565 179.041 177.584 -0.179 0.000 1.190 56 A CA 3.485 55.351 52.037 -0.285 0.000 0.617 56 A CB -0.472 18.239 19.000 -0.481 0.000 0.827 56 A HN 0.825 8.868 8.150 -0.177 0.000 0.443 57 A N -2.243 120.497 122.820 -0.133 0.000 1.892 57 A HA -0.375 3.901 4.320 -0.073 0.000 0.218 57 A C 1.791 179.341 177.584 -0.057 0.000 1.188 57 A CA 3.073 55.062 52.037 -0.080 0.000 0.631 57 A CB -0.859 18.104 19.000 -0.062 0.000 0.822 57 A HN -0.007 8.059 8.150 -0.139 0.000 0.447 58 A N -1.868 120.919 122.820 -0.056 0.000 1.845 58 A HA -0.297 4.003 4.320 -0.032 0.000 0.215 58 A C 2.365 179.930 177.584 -0.032 0.000 1.195 58 A CA 2.490 54.504 52.037 -0.039 0.000 0.616 58 A CB -0.490 18.488 19.000 -0.037 0.000 0.832 58 A HN -0.232 7.879 8.150 -0.066 0.000 0.443 59 L N -3.302 117.898 121.223 -0.038 0.000 2.261 59 L HA -0.425 3.908 4.340 -0.012 0.000 0.216 59 L C 1.875 178.741 176.870 -0.006 0.000 1.114 59 L CA 2.226 57.054 54.840 -0.020 0.000 0.777 59 L CB -0.630 41.416 42.059 -0.021 0.000 0.910 59 L HN -0.094 8.104 8.230 -0.053 0.000 0.440 60 D N -2.756 117.633 120.400 -0.017 0.000 2.104 60 D HA -0.294 4.365 4.640 0.032 0.000 0.194 60 D C 1.281 177.588 176.300 0.012 0.000 0.994 60 D CA 2.420 56.424 54.000 0.007 0.000 0.830 60 D CB 0.782 41.579 40.800 -0.004 0.000 0.959 60 D HN -0.386 7.800 8.370 -0.040 0.160 0.452 61 G N -0.349 108.450 108.800 -0.002 0.000 2.490 61 G HA2 -0.364 3.592 3.960 -0.008 0.000 0.214 61 G HA3 -0.364 3.599 3.960 0.004 0.000 0.214 61 G C 0.307 175.202 174.900 -0.009 0.000 1.151 61 G CA 0.444 45.542 45.100 -0.003 0.000 0.684 61 G HN -0.499 7.785 8.290 -0.011 0.000 0.518 62 R N 0.544 121.043 120.500 -0.001 0.000 2.189 62 R HA -0.226 4.104 4.340 -0.017 0.000 0.223 62 R C 0.452 176.738 176.300 -0.024 0.000 1.092 62 R CA 1.511 57.606 56.100 -0.008 0.000 0.989 62 R CB 0.079 30.388 30.300 0.016 0.000 0.876 62 R HN -0.461 7.928 8.270 0.010 -0.113 0.457 63 I N 0.468 121.027 120.570 -0.018 0.000 2.372 63 I HA -0.137 4.019 4.170 -0.022 0.000 0.298 63 I C -0.957 175.142 176.117 -0.031 0.000 1.137 63 I CA -1.313 59.973 61.300 -0.023 0.000 1.314 63 I CB -2.446 35.542 38.000 -0.021 0.000 1.444 63 I HN -0.450 7.716 8.210 -0.012 0.037 0.541 64 E N 8.578 128.753 120.200 -0.043 0.000 2.222 64 E HA 0.381 4.710 4.350 -0.035 0.000 0.267 64 E C -1.918 174.663 176.600 -0.032 0.000 0.963 64 E CA -3.099 53.275 56.400 -0.043 0.000 0.837 64 E CB 0.402 30.063 29.700 -0.065 0.000 1.183 64 E HN -0.503 7.825 8.360 -0.053 0.000 0.403 65 P HA -0.080 4.343 4.420 0.004 0.000 0.272 65 P C -1.193 176.106 177.300 -0.002 0.000 1.254 65 P CA -0.083 63.014 63.100 -0.005 0.000 0.795 65 P CB 0.685 32.382 31.700 -0.004 0.000 1.022 66 N N -3.590 115.127 118.700 0.028 0.000 2.610 66 N HA -0.438 4.343 4.740 0.068 0.000 0.271 66 N C -2.230 173.290 175.510 0.018 0.000 1.146 66 N CA 1.349 54.416 53.050 0.029 0.000 0.711 66 N CB -1.378 37.103 38.487 -0.009 0.000 0.883 66 N HN 0.366 8.775 8.380 0.047 0.000 0.548 67 D N -5.818 114.621 120.400 0.065 0.000 2.661 67 D HA 0.238 4.896 4.640 0.030 0.000 0.228 67 D C -2.302 174.069 176.300 0.118 0.000 1.210 67 D CA -0.589 53.446 54.000 0.057 0.000 0.826 67 D CB 4.210 45.028 40.800 0.031 0.000 1.542 67 D HN -0.466 7.977 8.370 0.120 0.000 0.447 68 K N 0.929 121.388 120.400 0.099 0.000 2.316 68 K HA 0.404 4.851 4.320 0.212 0.000 0.267 68 K C -1.493 175.164 176.600 0.094 0.000 1.025 68 K CA -1.743 54.621 56.287 0.127 0.000 0.896 68 K CB 1.867 34.419 32.500 0.086 0.000 1.124 68 K HN -0.249 8.047 8.250 0.077 0.000 0.451 69 I N 6.175 126.800 120.570 0.092 0.000 2.634 69 I HA -0.259 3.942 4.170 0.051 0.000 0.284 69 I C -0.743 175.399 176.117 0.041 0.000 1.124 69 I CA 0.268 61.601 61.300 0.055 0.000 1.417 69 I CB -0.612 37.409 38.000 0.036 0.000 1.396 69 I HN 0.574 8.856 8.210 0.120 0.000 0.571 70 L N 3.345 124.583 121.223 0.027 0.000 2.777 70 L HA 0.362 4.942 4.340 0.007 -0.236 0.172 70 L C -0.121 176.750 176.870 0.002 0.000 1.179 70 L CA 0.271 55.115 54.840 0.008 0.000 0.859 70 L CB 1.965 44.021 42.059 -0.005 0.000 1.269 70 L HN 0.145 8.393 8.230 0.029 0.000 0.511 71 R N -4.445 116.058 120.500 0.004 0.000 2.564 71 R HA 0.325 4.694 4.340 0.001 -0.028 0.284 71 R C -1.787 174.519 176.300 0.011 0.000 1.031 71 R CA -0.955 55.147 56.100 0.003 0.000 0.904 71 R CB 3.469 33.766 30.300 -0.005 0.000 1.199 71 R HN -0.394 7.882 8.270 0.010 0.000 0.443 72 V N 1.703 121.622 119.914 0.009 0.000 3.369 72 V HA 0.146 4.275 4.120 0.016 0.000 0.309 72 V C 0.436 176.539 176.094 0.015 0.000 1.069 72 V CA -1.462 60.846 62.300 0.013 0.000 1.042 72 V CB 1.607 33.435 31.823 0.008 0.000 1.192 72 V HN 0.187 8.308 8.190 0.006 0.073 0.447 73 D N 2.110 122.522 120.400 0.019 0.000 2.536 73 D HA -0.310 4.345 4.640 0.024 0.000 0.260 73 D C -0.051 176.260 176.300 0.018 0.000 1.270 73 D CA 2.404 56.417 54.000 0.022 0.000 0.934 73 D CB 0.160 40.976 40.800 0.027 0.000 1.129 73 D HN -0.238 8.144 8.370 0.020 0.000 0.533 74 D N 1.111 121.521 120.400 0.017 0.000 2.882 74 D HA -0.302 4.347 4.640 0.014 0.000 0.229 74 D C -1.333 174.973 176.300 0.011 0.000 1.167 74 D CA 1.320 55.328 54.000 0.014 0.000 0.759 74 D CB -0.917 39.892 40.800 0.015 0.000 1.088 74 D HN 0.136 8.517 8.370 0.019 0.000 0.425 75 V N -3.394 116.525 119.914 0.009 0.000 3.049 75 V HA 0.213 4.336 4.120 0.005 0.000 0.309 75 V C -2.197 173.899 176.094 0.003 0.000 1.148 75 V CA -2.496 59.807 62.300 0.006 0.000 0.990 75 V CB 4.656 36.483 31.823 0.006 0.000 1.039 75 V HN -0.210 7.842 8.190 0.010 0.144 0.430 76 N N 1.341 120.042 118.700 0.001 0.000 2.314 76 N HA 0.090 4.828 4.740 -0.002 0.000 0.294 76 N C 0.192 175.701 175.510 -0.002 0.000 1.029 76 N CA -0.531 52.518 53.050 -0.002 0.000 0.845 76 N CB 1.658 40.142 38.487 -0.005 0.000 1.321 76 N HN 0.152 8.533 8.380 0.001 0.000 0.481 77 V N -1.912 118.002 119.914 -0.001 0.000 3.214 77 V HA 0.341 4.460 4.120 -0.001 0.000 0.330 77 V C 0.431 176.526 176.094 0.002 0.000 1.403 77 V CA -1.010 61.290 62.300 -0.000 0.000 1.143 77 V CB 0.286 32.109 31.823 0.001 0.000 1.098 77 V HN -0.182 8.008 8.190 -0.001 0.000 0.463 78 Q N 0.963 120.762 119.800 -0.001 0.000 2.239 78 Q HA 0.022 4.364 4.340 0.004 0.000 0.219 78 Q C 0.156 176.155 176.000 -0.001 0.000 0.901 78 Q CA 0.499 56.301 55.803 -0.001 0.000 0.949 78 Q CB -1.545 27.187 28.738 -0.010 0.000 1.038 78 Q HN 0.229 8.571 8.270 -0.004 -0.074 0.458 79 G N -2.629 106.171 108.800 0.000 0.000 4.636 79 G HA2 0.066 4.027 3.960 0.002 0.000 0.212 79 G HA3 0.066 4.025 3.960 -0.001 0.000 0.212 79 G C -1.357 173.542 174.900 -0.000 0.000 0.829 79 G CA -0.078 45.022 45.100 0.000 0.000 0.833 79 G HN -0.010 8.156 8.290 0.000 0.124 0.510 80 M N 1.414 121.013 119.600 -0.001 0.000 2.528 80 M HA 0.159 4.638 4.480 -0.003 0.000 0.321 80 M C -0.989 175.308 176.300 -0.005 0.000 1.153 80 M CA -0.907 54.391 55.300 -0.003 0.000 0.951 80 M CB 2.318 34.915 32.600 -0.004 0.000 1.705 80 M HN -0.879 7.411 8.290 -0.000 0.000 0.451 81 A N 1.596 124.412 122.820 -0.007 0.000 2.448 81 A HA -0.019 4.296 4.320 -0.009 0.000 0.239 81 A C 0.824 178.398 177.584 -0.017 0.000 1.080 81 A CA -0.042 51.989 52.037 -0.010 0.000 0.779 81 A CB 0.697 19.691 19.000 -0.010 0.000 1.026 81 A HN 0.246 8.393 8.150 -0.006 0.000 0.499 82 Q N 1.313 121.099 119.800 -0.023 0.000 2.014 82 Q HA -0.428 3.888 4.340 -0.039 0.000 0.207 82 Q C 1.980 177.962 176.000 -0.031 0.000 0.993 82 Q CA 4.010 59.792 55.803 -0.035 0.000 0.850 82 Q CB -0.247 28.463 28.738 -0.047 0.000 0.916 82 Q HN 0.640 8.897 8.270 -0.021 0.000 0.417 83 S N -1.623 114.061 115.700 -0.026 0.000 2.387 83 S HA -0.263 4.192 4.470 -0.025 0.000 0.230 83 S C 1.803 176.392 174.600 -0.018 0.000 1.035 83 S CA 2.927 61.113 58.200 -0.022 0.000 1.014 83 S CB -1.287 61.902 63.200 -0.018 0.000 0.836 83 S HN -0.019 8.276 8.310 -0.024 0.000 0.466 84 D N 0.367 120.758 120.400 -0.015 0.000 2.097 84 D HA -0.205 4.626 4.640 -0.010 -0.197 0.195 84 D C 2.601 178.894 176.300 -0.013 0.000 0.989 84 D CA 3.332 57.325 54.000 -0.012 0.000 0.827 84 D CB -0.100 40.694 40.800 -0.009 0.000 0.966 84 D HN 0.015 8.277 8.370 -0.015 0.099 0.456 85 V N -0.277 119.627 119.914 -0.016 0.000 2.490 85 V HA -0.465 3.648 4.120 -0.012 0.000 0.250 85 V C 2.060 178.143 176.094 -0.018 0.000 1.061 85 V CA 3.925 66.216 62.300 -0.016 0.000 1.064 85 V CB -0.158 31.653 31.823 -0.020 0.000 0.670 85 V HN -0.215 7.887 8.190 -0.017 0.077 0.461 86 V N -0.028 119.873 119.914 -0.022 0.000 2.343 86 V HA -0.546 3.559 4.120 -0.025 0.000 0.247 86 V C 1.814 177.898 176.094 -0.017 0.000 1.051 86 V CA 4.880 67.167 62.300 -0.022 0.000 1.036 86 V CB -0.611 31.197 31.823 -0.025 0.000 0.654 86 V HN -0.512 7.549 8.190 -0.023 0.115 0.451 87 E N -0.809 119.382 120.200 -0.014 0.000 2.085 87 E HA -0.415 3.928 4.350 -0.010 0.000 0.194 87 E C 2.549 179.145 176.600 -0.008 0.000 0.994 87 E CA 3.133 59.527 56.400 -0.010 0.000 0.801 87 E CB -0.288 29.407 29.700 -0.008 0.000 0.743 87 E HN -0.730 7.543 8.360 -0.014 0.079 0.453 88 V N -0.124 119.785 119.914 -0.007 0.000 2.255 88 V HA -0.445 3.674 4.120 -0.002 0.000 0.247 88 V C 2.065 178.156 176.094 -0.005 0.000 1.051 88 V CA 4.018 66.315 62.300 -0.004 0.000 1.018 88 V CB -0.642 31.178 31.823 -0.004 0.000 0.641 88 V HN -0.574 7.605 8.190 -0.009 0.006 0.445 89 L N -3.117 118.101 121.223 -0.009 0.000 2.081 89 L HA -0.458 3.877 4.340 -0.008 0.000 0.212 89 L C 2.276 179.139 176.870 -0.011 0.000 1.080 89 L CA 3.062 57.895 54.840 -0.011 0.000 0.754 89 L CB -0.823 41.224 42.059 -0.019 0.000 0.893 89 L HN -0.675 7.548 8.230 -0.011 0.000 0.433 90 R N -4.212 116.282 120.500 -0.010 0.000 2.119 90 R HA -0.279 4.055 4.340 -0.010 0.000 0.222 90 R C 1.990 178.288 176.300 -0.002 0.000 1.088 90 R CA 2.505 58.600 56.100 -0.008 0.000 0.984 90 R CB 0.033 30.328 30.300 -0.009 0.000 0.884 90 R HN -0.637 7.518 8.270 -0.011 0.109 0.447 91 N N -1.492 117.207 118.700 -0.001 0.000 2.459 91 N HA -0.110 4.632 4.740 0.003 0.000 0.181 91 N C 0.528 176.042 175.510 0.007 0.000 1.046 91 N CA 1.698 54.749 53.050 0.003 0.000 0.904 91 N CB -0.607 37.881 38.487 0.002 0.000 0.964 91 N HN -0.333 7.908 8.380 -0.003 0.138 0.444 92 A N -1.034 121.791 122.820 0.008 0.000 1.844 92 A HA -0.196 4.134 4.320 0.016 0.000 0.214 92 A C 1.102 178.699 177.584 0.021 0.000 1.217 92 A CA 2.059 54.105 52.037 0.015 0.000 0.644 92 A CB 0.057 19.065 19.000 0.014 0.000 0.850 92 A HN -0.531 7.462 8.150 0.003 0.159 0.456 93 G N -3.119 105.695 108.800 0.023 0.000 2.166 93 G HA2 -0.425 3.641 3.960 0.031 0.000 0.260 93 G HA3 -0.425 3.550 3.960 0.026 0.000 0.260 93 G C -1.646 173.284 174.900 0.050 0.000 0.986 93 G CA 0.381 45.500 45.100 0.032 0.000 0.683 93 G HN 0.629 8.928 8.290 0.016 0.000 0.527 94 N N -3.772 114.963 118.700 0.058 0.000 2.732 94 N HA 0.459 5.446 4.740 0.084 -0.196 0.259 94 N C -2.594 172.979 175.510 0.104 0.000 1.402 94 N CA -2.532 50.562 53.050 0.074 0.000 0.829 94 N CB 0.938 39.454 38.487 0.048 0.000 1.495 94 N HN -0.508 7.833 8.380 0.049 0.068 0.511 95 P HA -0.072 4.619 4.420 0.261 -0.114 0.259 95 P C -1.180 176.181 177.300 0.101 0.000 1.211 95 P CA 0.514 63.707 63.100 0.155 0.000 0.810 95 P CB -1.053 30.707 31.700 0.100 0.000 0.815 96 V N -0.808 119.164 119.914 0.096 0.000 2.732 96 V HA 0.373 4.658 4.120 0.053 -0.134 0.310 96 V C -1.302 174.828 176.094 0.060 0.000 1.053 96 V CA -2.935 59.401 62.300 0.060 0.000 0.957 96 V CB 3.118 34.964 31.823 0.039 0.000 1.018 96 V HN -0.114 8.145 8.190 0.115 0.000 0.452 97 R N 2.185 122.714 120.500 0.047 0.000 2.474 97 R HA 0.394 4.878 4.340 0.055 -0.111 0.295 97 R C -1.251 175.072 176.300 0.038 0.000 0.980 97 R CA -1.436 54.692 56.100 0.047 0.000 0.934 97 R CB 2.395 32.720 30.300 0.043 0.000 1.101 97 R HN -0.584 7.913 8.270 0.041 -0.202 0.469 98 L N 2.418 123.667 121.223 0.042 0.000 2.322 98 L HA 0.178 4.536 4.340 0.030 0.000 0.281 98 L C -2.121 174.778 176.870 0.047 0.000 1.014 98 L CA -1.014 53.849 54.840 0.038 0.000 0.815 98 L CB 2.119 44.199 42.059 0.033 0.000 1.247 98 L HN 0.418 8.678 8.230 0.049 0.000 0.421 99 L N 5.424 126.672 121.223 0.042 0.000 2.366 99 L HA 0.521 4.898 4.340 0.061 0.000 0.266 99 L C -2.441 174.459 176.870 0.050 0.000 1.010 99 L CA -1.075 53.793 54.840 0.047 0.000 0.879 99 L CB 1.347 43.424 42.059 0.030 0.000 1.228 99 L HN 0.051 8.301 8.230 0.033 0.000 0.439 100 L N 3.035 124.304 121.223 0.077 0.000 2.354 100 L HA 0.732 5.183 4.340 0.061 -0.074 0.264 100 L C -2.209 174.735 176.870 0.124 0.000 1.008 100 L CA -2.092 52.797 54.840 0.082 0.000 0.819 100 L CB 3.060 45.163 42.059 0.073 0.000 1.339 100 L HN 0.506 8.795 8.230 0.098 0.000 0.420 101 I N 0.225 120.861 120.570 0.111 0.000 2.392 101 I HA 0.404 4.810 4.170 0.208 -0.111 0.295 101 I C -2.272 173.940 176.117 0.158 0.000 0.985 101 I CA -1.792 59.600 61.300 0.154 0.000 1.221 101 I CB 3.025 41.088 38.000 0.105 0.000 1.366 101 I HN 0.253 8.513 8.210 0.084 0.000 0.467 102 R N 8.303 128.939 120.500 0.226 0.000 2.575 102 R HA 0.502 4.858 4.340 0.025 0.000 0.293 102 R C -1.857 174.473 176.300 0.049 0.000 0.983 102 R CA -2.648 53.496 56.100 0.073 0.000 0.887 102 R CB 3.577 33.801 30.300 -0.128 0.000 1.184 102 R HN -0.045 8.458 8.270 0.388 0.000 0.445 103 R N 4.725 125.169 120.500 -0.093 0.000 2.340 103 R HA 0.177 4.480 4.340 -0.361 -0.179 0.300 103 R C -0.706 175.486 176.300 -0.181 0.000 1.069 103 R CA -0.376 55.561 56.100 -0.271 0.000 0.984 103 R CB 0.581 30.630 30.300 -0.417 0.000 1.003 103 R HN 0.278 8.496 8.270 -0.087 0.000 0.459 104 L N 4.087 125.216 121.223 -0.157 0.000 2.343 104 L HA 0.510 4.805 4.340 -0.076 0.000 0.275 104 L C -1.296 175.512 176.870 -0.103 0.000 1.056 104 L CA -3.548 51.243 54.840 -0.081 0.000 0.804 104 L CB 0.696 42.758 42.059 0.006 0.000 1.203 104 L HN 0.190 8.175 8.230 -0.206 0.122 0.440 105 P HA 0.090 4.464 4.420 -0.076 0.000 0.278 105 P C -1.391 175.886 177.300 -0.038 0.000 1.258 105 P CA -0.615 62.449 63.100 -0.060 0.000 0.811 105 P CB 0.591 32.262 31.700 -0.047 0.000 1.063 106 L N 0.623 121.827 121.223 -0.031 0.000 2.454 106 L HA 0.345 4.679 4.340 -0.010 0.000 0.258 106 L C -0.768 176.095 176.870 -0.011 0.000 1.025 106 L CA -0.274 54.557 54.840 -0.016 0.000 0.901 106 L CB 0.211 42.263 42.059 -0.012 0.000 1.210 106 L HN 0.073 8.281 8.230 -0.036 0.000 0.457 107 L N 3.437 124.655 121.223 -0.008 0.000 2.265 107 L HA 0.138 4.473 4.340 -0.008 0.000 0.288 107 L C 0.266 177.135 176.870 -0.002 0.000 1.058 107 L CA -0.067 54.769 54.840 -0.006 0.000 0.809 107 L CB 0.203 42.258 42.059 -0.007 0.000 1.179 107 L HN 0.234 8.459 8.230 -0.007 0.000 0.429 108 E N 0.000 120.199 120.200 -0.002 0.000 2.725 108 E HA 0.000 4.350 4.350 0.001 0.000 0.291 108 E CA 0.000 56.400 56.400 0.001 0.000 0.976 108 E CB 0.000 29.701 29.700 0.001 0.000 0.812 108 E HN 0.000 8.358 8.360 -0.003 0.000 0.440