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 1fa3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEWEIIDIGP FTQNLGKFAV DEENKIGQYG RLTFNKVIRP CMKKTIYENE DATA SEQUENCE GFREIKGYEY QLYVYASDKL FRADISEDYK TRGRKLLRFN GPVPPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.865 174.900 -0.058 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 E N 1.743 121.933 120.200 -0.017 0.000 2.035 2 E HA 0.130 4.393 4.350 -0.145 0.000 0.271 2 E C -1.120 175.535 176.600 0.092 0.000 0.953 2 E CA -1.838 54.548 56.400 -0.024 0.000 0.777 2 E CB -0.050 29.678 29.700 0.046 0.000 1.104 2 E HN -0.038 8.335 8.360 0.021 0.000 0.408 3 W N 1.264 122.586 121.300 0.036 0.000 6.860 3 W HA -0.454 4.360 4.660 0.031 -0.135 0.428 3 W C 0.021 176.560 176.519 0.033 0.000 1.769 3 W CA 0.358 57.724 57.345 0.034 0.000 1.101 3 W CB -1.455 28.028 29.460 0.039 0.000 2.946 3 W HN 0.424 8.361 8.180 -0.404 0.000 1.441 4 E N 0.533 120.878 120.200 0.242 0.000 2.336 4 E HA 0.332 4.778 4.350 0.160 0.000 0.267 4 E C -1.471 175.226 176.600 0.162 0.000 0.906 4 E CA -2.721 53.776 56.400 0.162 0.000 0.781 4 E CB 3.988 33.747 29.700 0.097 0.000 1.261 4 E HN 0.293 8.769 8.360 0.193 0.000 0.436 5 I N 1.670 122.320 120.570 0.134 0.000 2.519 5 I HA 0.386 4.837 4.170 0.169 -0.180 0.287 5 I C 0.637 176.834 176.117 0.133 0.000 1.047 5 I CA -0.873 60.510 61.300 0.139 0.000 1.381 5 I CB -0.027 38.039 38.000 0.109 0.000 1.417 5 I HN 0.256 8.533 8.210 0.111 0.000 0.540 6 I N 1.317 121.990 120.570 0.172 0.000 2.577 6 I HA 0.334 4.584 4.170 0.133 0.000 0.305 6 I C -1.015 175.204 176.117 0.171 0.000 0.986 6 I CA -1.905 59.505 61.300 0.184 0.000 1.189 6 I CB 1.966 40.145 38.000 0.299 0.000 1.355 6 I HN 0.469 8.799 8.210 0.199 0.000 0.476 7 D N 4.252 124.739 120.400 0.145 0.000 2.382 7 D HA 0.027 4.732 4.640 0.107 0.000 0.259 7 D C -0.208 176.195 176.300 0.173 0.000 1.224 7 D CA 0.655 54.732 54.000 0.127 0.000 0.894 7 D CB 0.258 41.111 40.800 0.088 0.000 1.127 7 D HN 0.025 8.468 8.370 0.121 0.000 0.487 8 I N -0.715 119.945 120.570 0.150 0.000 2.598 8 I HA -0.084 4.197 4.170 0.184 0.000 0.284 8 I C 0.678 176.879 176.117 0.140 0.000 1.140 8 I CA -0.259 61.134 61.300 0.155 0.000 1.420 8 I CB 0.030 38.109 38.000 0.132 0.000 1.387 8 I HN -0.134 8.150 8.210 0.124 0.000 0.553 9 G N 5.068 113.962 108.800 0.157 0.000 2.325 9 G HA2 0.164 4.258 3.960 0.116 0.000 0.295 9 G HA3 0.164 4.205 3.960 0.134 0.000 0.295 9 G C -2.298 172.693 174.900 0.152 0.000 1.274 9 G CA 0.250 45.434 45.100 0.139 0.000 0.857 9 G HN -0.581 7.814 8.290 0.175 0.000 0.499 10 P HA -0.239 4.239 4.420 0.097 0.000 0.216 10 P C 0.880 178.251 177.300 0.118 0.000 1.153 10 P CA 2.516 65.684 63.100 0.112 0.000 0.858 10 P CB 0.177 31.931 31.700 0.090 0.000 0.789 11 F N -0.589 119.369 119.950 0.014 0.000 2.025 11 F HA -0.353 4.154 4.527 -0.033 0.000 0.297 11 F C 1.078 176.877 175.800 -0.002 0.000 1.132 11 F CA 3.835 61.830 58.000 -0.008 0.000 1.191 11 F CB -0.570 38.429 39.000 -0.002 0.000 0.963 11 F HN -0.108 8.373 8.300 0.302 0.000 0.481 12 T N 0.633 115.160 114.554 -0.045 0.000 2.746 12 T HA -0.423 3.699 4.350 -0.380 0.000 0.267 12 T C 2.152 176.825 174.700 -0.045 0.000 1.039 12 T CA 4.147 66.178 62.100 -0.115 0.000 1.142 12 T CB -0.833 68.110 68.868 0.125 0.000 0.866 12 T HN -0.642 7.753 8.240 0.258 0.000 0.444 13 Q N 1.382 121.227 119.800 0.075 0.000 2.045 13 Q HA -0.470 4.118 4.340 0.414 0.000 0.206 13 Q C 2.313 178.271 176.000 -0.069 0.000 0.991 13 Q CA 3.543 59.456 55.803 0.183 0.000 0.851 13 Q CB -0.410 28.459 28.738 0.219 0.000 0.911 13 Q HN 0.433 8.761 8.270 0.097 0.000 0.418 14 N N -0.160 118.453 118.700 -0.146 0.000 2.061 14 N HA -0.326 4.268 4.740 -0.244 0.000 0.193 14 N C 2.175 177.543 175.510 -0.236 0.000 1.030 14 N CA 3.445 56.362 53.050 -0.223 0.000 0.856 14 N CB 0.169 38.539 38.487 -0.195 0.000 1.023 14 N HN 0.015 8.227 8.380 -0.093 0.112 0.424 15 L N -1.328 119.719 121.223 -0.293 0.000 2.017 15 L HA -0.302 4.000 4.340 -0.063 0.000 0.208 15 L C 2.021 178.858 176.870 -0.056 0.000 1.073 15 L CA 2.750 57.471 54.840 -0.198 0.000 0.745 15 L CB -0.478 41.324 42.059 -0.430 0.000 0.894 15 L HN -0.013 7.970 8.230 -0.410 0.000 0.432 16 G N -1.227 107.554 108.800 -0.031 0.000 2.440 16 G HA2 -0.429 3.616 3.960 0.141 0.000 0.218 16 G HA3 -0.429 3.735 3.960 0.340 0.000 0.218 16 G C 1.008 175.889 174.900 -0.031 0.000 1.154 16 G CA 2.194 47.372 45.100 0.130 0.000 0.767 16 G HN 0.539 8.796 8.290 -0.055 0.000 0.552 17 K N 3.066 123.136 120.400 -0.550 0.000 2.009 17 K HA -0.262 3.292 4.320 -1.277 0.000 0.210 17 K C 1.755 178.193 176.600 -0.269 0.000 1.049 17 K CA 2.484 58.236 56.287 -0.892 0.000 0.929 17 K CB -0.396 31.510 32.500 -0.990 0.000 0.714 17 K HN 0.270 8.110 8.250 -0.503 0.108 0.440 18 F N -0.067 119.704 119.950 -0.299 0.000 2.091 18 F HA -0.441 3.974 4.527 -0.186 0.000 0.299 18 F C 1.220 176.935 175.800 -0.140 0.000 1.103 18 F CA 2.657 60.539 58.000 -0.196 0.000 1.228 18 F CB -0.477 38.412 39.000 -0.185 0.000 0.984 18 F HN 0.247 8.404 8.300 -0.055 0.110 0.477 19 A N -0.324 122.343 122.820 -0.255 0.000 1.865 19 A HA -0.357 3.653 4.320 -0.517 0.000 0.217 19 A C 2.083 179.506 177.584 -0.269 0.000 1.191 19 A CA 3.374 55.242 52.037 -0.282 0.000 0.623 19 A CB -0.909 18.093 19.000 0.002 0.000 0.826 19 A HN 0.447 8.377 8.150 -0.064 0.181 0.444 20 V N -1.345 118.502 119.914 -0.111 0.000 2.407 20 V HA -0.463 3.452 4.120 -0.342 0.000 0.248 20 V C 1.896 177.865 176.094 -0.209 0.000 1.055 20 V CA 4.401 66.614 62.300 -0.145 0.000 1.049 20 V CB -1.085 30.807 31.823 0.115 0.000 0.662 20 V HN 0.206 8.388 8.190 -0.014 0.000 0.455 21 D N 0.775 121.076 120.400 -0.166 0.000 2.097 21 D HA -0.362 4.220 4.640 -0.097 0.000 0.195 21 D C 1.791 177.985 176.300 -0.176 0.000 0.989 21 D CA 4.003 57.928 54.000 -0.125 0.000 0.827 21 D CB 0.149 40.923 40.800 -0.043 0.000 0.966 21 D HN 0.469 8.560 8.370 -0.152 0.188 0.456 22 E N -0.064 119.965 120.200 -0.286 0.000 2.038 22 E HA -0.377 3.846 4.350 -0.213 0.000 0.195 22 E C 2.072 178.493 176.600 -0.299 0.000 1.000 22 E CA 2.964 59.175 56.400 -0.314 0.000 0.803 22 E CB -0.262 29.132 29.700 -0.511 0.000 0.750 22 E HN 0.052 8.085 8.360 -0.366 0.106 0.448 23 E N -1.080 118.869 120.200 -0.419 0.000 2.070 23 E HA -0.389 3.705 4.350 -0.426 0.000 0.197 23 E C 2.479 178.882 176.600 -0.327 0.000 1.004 23 E CA 3.164 59.264 56.400 -0.500 0.000 0.805 23 E CB -0.352 28.736 29.700 -1.019 0.000 0.744 23 E HN 0.042 8.116 8.360 -0.477 0.000 0.451 24 N N -0.687 117.852 118.700 -0.267 0.000 2.120 24 N HA -0.241 4.631 4.740 -0.141 -0.217 0.188 24 N C 2.489 177.929 175.510 -0.117 0.000 1.024 24 N CA 2.352 55.307 53.050 -0.158 0.000 0.852 24 N CB -0.175 38.244 38.487 -0.114 0.000 1.003 24 N HN 0.322 8.411 8.380 -0.293 0.114 0.424 25 K N 0.311 120.639 120.400 -0.120 0.000 2.057 25 K HA -0.241 4.040 4.320 -0.065 0.000 0.207 25 K C 2.468 179.017 176.600 -0.086 0.000 1.049 25 K CA 2.543 58.778 56.287 -0.086 0.000 0.931 25 K CB -0.005 32.449 32.500 -0.077 0.000 0.714 25 K HN -0.178 7.797 8.250 -0.146 0.187 0.440 26 I N -3.756 116.746 120.570 -0.114 0.000 2.252 26 I HA -0.341 3.781 4.170 -0.081 0.000 0.245 26 I C 1.044 177.108 176.117 -0.090 0.000 1.102 26 I CA 2.244 63.483 61.300 -0.102 0.000 1.385 26 I CB 0.675 38.599 38.000 -0.126 0.000 1.064 26 I HN -0.024 8.097 8.210 -0.149 0.000 0.414 27 G N -2.799 105.941 108.800 -0.100 0.000 2.132 27 G HA2 -0.358 3.811 3.960 -0.066 0.000 0.234 27 G HA3 -0.358 3.569 3.960 -0.054 0.000 0.234 27 G C 0.673 175.532 174.900 -0.068 0.000 0.989 27 G CA 0.429 45.486 45.100 -0.071 0.000 0.676 27 G HN 0.066 8.094 8.290 -0.131 0.184 0.522 28 Q N 1.253 120.990 119.800 -0.104 0.000 2.135 28 Q HA -0.292 3.966 4.340 -0.137 0.000 0.204 28 Q C 0.218 176.130 176.000 -0.146 0.000 0.981 28 Q CA 2.422 58.141 55.803 -0.140 0.000 0.856 28 Q CB 0.489 29.128 28.738 -0.164 0.000 0.902 28 Q HN -0.300 7.884 8.270 -0.132 0.006 0.425 29 Y N -1.286 118.963 120.300 -0.084 0.000 2.722 29 Y HA 0.041 4.605 4.550 0.024 0.000 0.314 29 Y C -0.730 175.150 175.900 -0.034 0.000 1.008 29 Y CA -1.001 57.086 58.100 -0.023 0.000 1.294 29 Y CB -0.715 37.749 38.460 0.007 0.000 1.231 29 Y HN -0.146 8.501 8.280 0.034 -0.347 0.558 30 G N 0.225 109.077 108.800 0.087 0.000 2.566 30 G HA2 -0.409 3.562 3.960 0.017 0.000 0.280 30 G HA3 -0.409 3.589 3.960 0.064 0.000 0.280 30 G C -2.225 172.679 174.900 0.007 0.000 1.225 30 G CA -0.143 44.983 45.100 0.043 0.000 0.966 30 G HN -0.075 8.070 8.290 0.043 0.171 0.560 31 R N 1.911 122.419 120.500 0.012 0.000 2.320 31 R HA 0.169 4.644 4.340 -0.033 -0.154 0.319 31 R C -1.026 175.283 176.300 0.015 0.000 0.969 31 R CA -0.899 55.198 56.100 -0.005 0.000 0.857 31 R CB 0.585 30.885 30.300 -0.000 0.000 1.160 31 R HN 0.075 8.363 8.270 0.029 0.000 0.491 32 L N 6.441 127.666 121.223 0.004 0.000 2.360 32 L HA 0.341 4.717 4.340 0.059 0.000 0.271 32 L C 0.333 177.244 176.870 0.069 0.000 1.057 32 L CA -0.490 54.375 54.840 0.043 0.000 0.803 32 L CB 1.754 43.838 42.059 0.040 0.000 1.207 32 L HN 0.571 9.167 8.230 -0.037 -0.389 0.445 33 T N 5.559 120.166 114.554 0.088 0.000 2.875 33 T HA 0.113 4.529 4.350 0.110 0.000 0.307 33 T C -0.806 173.980 174.700 0.143 0.000 1.013 33 T CA -0.348 61.813 62.100 0.103 0.000 0.970 33 T CB -0.719 68.189 68.868 0.066 0.000 0.986 33 T HN 0.664 8.954 8.240 0.085 0.000 0.536 34 F N 10.391 130.369 119.950 0.046 0.000 2.623 34 F HA -0.459 4.129 4.527 0.103 0.000 0.386 34 F C -1.257 174.581 175.800 0.064 0.000 1.068 34 F CA 1.524 59.565 58.000 0.069 0.000 1.265 34 F CB 0.388 39.419 39.000 0.052 0.000 1.026 34 F HN 0.245 8.722 8.300 0.295 0.000 0.568 35 N N 7.178 125.440 118.700 -0.731 0.000 2.638 35 N HA 0.134 4.676 4.740 -0.331 0.000 0.220 35 N C -1.249 173.663 175.510 -0.996 0.000 1.031 35 N CA 1.271 53.961 53.050 -0.600 0.000 1.062 35 N CB 2.153 40.435 38.487 -0.342 0.000 1.406 35 N HN 0.609 8.442 8.380 -0.750 0.097 0.495 36 K N -3.275 116.504 120.400 -1.034 0.000 2.670 36 K HA 0.250 4.260 4.320 -0.515 0.000 0.289 36 K C -2.483 174.017 176.600 -0.168 0.000 1.045 36 K CA -0.265 55.706 56.287 -0.526 0.000 0.834 36 K CB 3.366 35.773 32.500 -0.155 0.000 1.531 36 K HN -0.421 7.333 8.250 -0.827 0.000 0.376 37 V N 0.257 120.237 119.914 0.110 0.000 2.680 37 V HA 0.584 4.930 4.120 0.177 -0.119 0.309 37 V C -0.588 175.603 176.094 0.161 0.000 1.052 37 V CA -1.614 60.794 62.300 0.180 0.000 0.908 37 V CB 2.172 34.129 31.823 0.224 0.000 1.001 37 V HN 0.144 8.409 8.190 0.125 0.000 0.431 38 I N 2.451 123.118 120.570 0.162 0.000 3.174 38 I HA 0.544 4.787 4.170 0.122 0.000 0.313 38 I C -1.693 174.491 176.117 0.111 0.000 1.155 38 I CA -2.327 59.051 61.300 0.131 0.000 0.977 38 I CB 4.049 42.133 38.000 0.141 0.000 1.248 38 I HN 0.768 9.078 8.210 0.167 0.000 0.453 39 R N -1.155 119.385 120.500 0.066 0.000 2.734 39 R HA -0.010 4.451 4.340 0.087 -0.068 0.266 39 R C -1.273 174.983 176.300 -0.073 0.000 1.044 39 R CA -0.923 55.199 56.100 0.036 0.000 1.128 39 R CB -1.353 28.957 30.300 0.018 0.000 1.010 39 R HN 0.137 8.443 8.270 0.061 0.000 0.461 40 P HA 0.074 4.519 4.420 0.042 0.000 0.274 40 P C -1.408 176.006 177.300 0.191 0.000 1.231 40 P CA -0.601 62.526 63.100 0.045 0.000 0.790 40 P CB 0.865 32.572 31.700 0.013 0.000 0.951 41 C N 0.632 120.045 119.300 0.189 0.000 3.164 41 C HA 0.225 4.958 4.460 0.263 -0.115 0.250 41 C C -1.694 173.446 174.990 0.251 0.000 1.151 41 C CA -1.912 57.247 59.018 0.235 0.000 1.449 41 C CB 0.143 28.013 27.740 0.217 0.000 1.825 41 C HN 0.393 8.715 8.230 0.153 0.000 0.478 42 M N 4.068 123.834 119.600 0.278 0.000 2.336 42 M HA 0.636 5.440 4.480 0.258 -0.169 0.342 42 M C -2.436 174.065 176.300 0.336 0.000 1.128 42 M CA -0.806 54.676 55.300 0.303 0.000 1.016 42 M CB 3.820 36.604 32.600 0.306 0.000 1.665 42 M HN 0.894 9.357 8.290 0.289 0.000 0.445 43 K N 4.886 125.417 120.400 0.219 0.000 2.316 43 K HA 0.877 5.311 4.320 -0.107 -0.178 0.251 43 K C -2.181 174.328 176.600 -0.152 0.000 0.934 43 K CA -1.826 54.426 56.287 -0.059 0.000 0.802 43 K CB 4.135 36.492 32.500 -0.238 0.000 1.171 43 K HN 1.032 9.305 8.250 0.217 0.107 0.426 44 K N 4.988 125.129 120.400 -0.431 0.000 2.498 44 K HA 0.585 4.799 4.320 -0.475 -0.180 0.254 44 K C -1.265 175.086 176.600 -0.415 0.000 0.933 44 K CA -1.381 54.517 56.287 -0.648 0.000 0.806 44 K CB 4.338 35.865 32.500 -1.622 0.000 1.301 44 K HN 0.731 8.736 8.250 -0.407 0.000 0.432 45 T N 5.178 119.541 114.554 -0.318 0.000 2.940 45 T HA -0.137 3.985 4.350 -0.380 0.000 0.309 45 T C -0.556 173.799 174.700 -0.575 0.000 1.056 45 T CA 2.040 63.883 62.100 -0.429 0.000 1.137 45 T CB 0.318 68.914 68.868 -0.454 0.000 0.976 45 T HN 0.250 8.313 8.240 -0.295 0.000 0.547 46 I N 8.262 128.459 120.570 -0.621 0.000 2.406 46 I HA 0.243 4.231 4.170 -0.304 0.000 0.290 46 I C -2.109 173.716 176.117 -0.487 0.000 0.999 46 I CA -1.594 59.455 61.300 -0.419 0.000 1.124 46 I CB 3.079 40.944 38.000 -0.225 0.000 1.289 46 I HN 0.743 8.373 8.210 -0.772 0.116 0.441 47 Y N 6.130 126.338 120.300 -0.153 0.000 2.480 47 Y HA 0.476 5.047 4.550 -0.146 -0.108 0.323 47 Y C -0.390 175.464 175.900 -0.078 0.000 1.267 47 Y CA -0.195 57.833 58.100 -0.120 0.000 1.336 47 Y CB 2.625 41.029 38.460 -0.093 0.000 1.361 47 Y HN 0.364 8.671 8.280 0.045 0.000 0.518 48 E N -1.234 119.043 120.200 0.127 0.000 2.109 48 E HA 0.091 4.483 4.350 0.070 0.000 0.168 48 E C 0.110 176.753 176.600 0.073 0.000 1.133 48 E CA -0.618 55.825 56.400 0.072 0.000 0.857 48 E CB 3.502 33.222 29.700 0.034 0.000 2.101 48 E HN 0.495 8.959 8.360 0.173 0.000 0.480 49 N N -1.281 117.453 118.700 0.058 0.000 1.904 49 N HA -0.369 4.409 4.740 0.063 0.000 0.217 49 N C -0.731 174.828 175.510 0.081 0.000 1.020 49 N CA 2.231 55.324 53.050 0.072 0.000 3.606 49 N CB -0.117 38.421 38.487 0.085 0.000 0.733 49 N HN 0.500 8.907 8.380 0.046 0.000 0.351 50 E N -2.341 117.893 120.200 0.057 0.000 9.129 50 E HA -0.236 4.111 4.350 -0.005 0.000 0.468 50 E C 0.742 177.348 176.600 0.010 0.000 1.365 50 E CA 0.977 57.389 56.400 0.020 0.000 2.372 50 E CB 0.403 30.112 29.700 0.015 0.000 1.025 50 E HN -0.107 8.176 8.360 0.054 0.109 0.292 51 G N 2.243 110.992 108.800 -0.084 0.000 4.862 51 G HA2 -0.369 3.448 3.960 -0.237 0.000 0.344 51 G HA3 -0.369 3.400 3.960 -0.317 0.000 0.344 51 G C 0.220 174.940 174.900 -0.301 0.000 1.365 51 G CA 1.367 46.322 45.100 -0.242 0.000 1.066 51 G HN 0.292 8.535 8.290 -0.079 0.000 0.808 52 F N 2.290 122.219 119.950 -0.036 0.000 2.186 52 F HA -0.103 4.399 4.527 -0.041 0.000 0.299 52 F C -0.256 175.511 175.800 -0.055 0.000 1.090 52 F CA 1.319 59.296 58.000 -0.040 0.000 1.307 52 F CB 0.602 39.586 39.000 -0.028 0.000 1.019 52 F HN -0.359 7.904 8.300 -0.010 0.031 0.489 53 R N -4.909 115.662 120.500 0.118 0.000 1.375 53 R HA -0.387 4.142 4.340 0.038 -0.166 0.445 53 R C -1.269 175.082 176.300 0.085 0.000 1.333 53 R CA 0.552 56.676 56.100 0.040 0.000 1.298 53 R CB -0.546 29.690 30.300 -0.106 0.000 3.461 53 R HN -0.315 7.917 8.270 0.151 0.129 0.516 54 E N -0.713 119.554 120.200 0.112 0.000 2.375 54 E HA 0.275 4.681 4.350 0.094 0.000 0.280 54 E C -2.006 174.682 176.600 0.148 0.000 0.972 54 E CA -1.957 54.502 56.400 0.099 0.000 0.782 54 E CB 3.841 33.558 29.700 0.028 0.000 1.229 54 E HN 0.082 8.524 8.360 0.138 0.000 0.439 55 I N 3.900 124.485 120.570 0.025 0.000 2.618 55 I HA -0.288 3.670 4.170 -0.354 0.000 0.284 55 I C -0.304 175.660 176.117 -0.255 0.000 1.146 55 I CA 1.940 63.100 61.300 -0.235 0.000 1.425 55 I CB 0.305 38.079 38.000 -0.377 0.000 1.383 55 I HN 0.487 8.686 8.210 -0.018 0.000 0.562 56 K N 7.040 127.278 120.400 -0.269 0.000 2.424 56 K HA 0.218 4.467 4.320 -0.118 0.000 0.198 56 K C -0.450 176.057 176.600 -0.154 0.000 1.190 56 K CA -0.000 56.191 56.287 -0.159 0.000 0.935 56 K CB 3.153 35.606 32.500 -0.078 0.000 1.087 56 K HN 0.829 8.860 8.250 -0.365 0.000 0.524 57 G N -4.319 104.269 108.800 -0.353 0.000 2.450 57 G HA2 0.482 4.375 3.960 -0.182 0.000 0.273 57 G HA3 0.482 4.449 3.960 -0.112 -0.074 0.273 57 G C -2.588 171.806 174.900 -0.843 0.000 1.221 57 G CA 0.733 45.627 45.100 -0.343 0.000 0.900 57 G HN -0.311 7.685 8.290 -0.490 0.000 0.483 58 Y N -3.225 117.067 120.300 -0.015 0.000 2.615 58 Y HA 0.595 5.199 4.550 -0.223 -0.188 0.341 58 Y C -1.968 173.905 175.900 -0.045 0.000 1.089 58 Y CA -1.102 56.925 58.100 -0.122 0.000 1.049 58 Y CB 4.586 42.939 38.460 -0.177 0.000 1.296 58 Y HN 0.582 8.834 8.280 0.126 0.103 0.470 59 E N -1.857 118.337 120.200 -0.009 0.000 2.277 59 E HA 0.819 5.504 4.350 0.279 -0.167 0.266 59 E C -1.476 175.142 176.600 0.030 0.000 0.901 59 E CA -2.041 54.421 56.400 0.102 0.000 0.782 59 E CB 4.674 34.416 29.700 0.070 0.000 1.228 59 E HN 0.859 9.126 8.360 -0.154 0.000 0.424 60 Y N -0.230 120.168 120.300 0.163 0.000 2.329 60 Y HA 0.409 5.254 4.550 0.211 -0.169 0.328 60 Y C -1.603 174.405 175.900 0.181 0.000 0.992 60 Y CA -1.294 56.916 58.100 0.183 0.000 1.151 60 Y CB 2.940 41.492 38.460 0.154 0.000 1.150 60 Y HN 0.975 9.535 8.280 0.467 0.000 0.450 61 Q N 6.154 126.171 119.800 0.362 0.000 2.372 61 Q HA 0.622 5.223 4.340 0.184 -0.151 0.259 61 Q C -2.037 174.103 176.000 0.233 0.000 0.993 61 Q CA -1.345 54.609 55.803 0.252 0.000 0.854 61 Q CB 2.206 31.099 28.738 0.259 0.000 1.231 61 Q HN 1.031 9.433 8.270 0.395 0.105 0.462 62 L N 1.573 122.884 121.223 0.146 0.000 2.393 62 L HA 0.885 5.606 4.340 0.292 -0.205 0.260 62 L C -2.212 174.682 176.870 0.041 0.000 1.002 62 L CA -1.530 53.418 54.840 0.181 0.000 0.818 62 L CB 3.265 45.436 42.059 0.187 0.000 1.369 62 L HN 0.834 9.105 8.230 0.069 0.000 0.412 63 Y N 0.737 121.050 120.300 0.020 0.000 2.504 63 Y HA 0.463 5.134 4.550 -0.073 -0.165 0.339 63 Y C -1.093 174.791 175.900 -0.026 0.000 0.974 63 Y CA -0.801 57.271 58.100 -0.047 0.000 1.232 63 Y CB 0.380 38.785 38.460 -0.092 0.000 1.108 63 Y HN -0.116 8.404 8.280 0.402 0.000 0.509 64 V N 4.229 124.169 119.914 0.042 0.000 2.439 64 V HA 0.233 4.555 4.120 0.174 -0.097 0.282 64 V C -2.190 173.974 176.094 0.117 0.000 1.039 64 V CA -1.951 60.428 62.300 0.132 0.000 0.913 64 V CB 2.732 34.687 31.823 0.220 0.000 0.983 64 V HN 0.928 9.067 8.190 -0.085 0.000 0.460 65 Y N 9.583 129.898 120.300 0.025 0.000 2.341 65 Y HA 0.310 5.066 4.550 0.067 -0.166 0.340 65 Y C -1.893 173.972 175.900 -0.058 0.000 0.997 65 Y CA -1.349 56.743 58.100 -0.012 0.000 1.149 65 Y CB 1.536 39.944 38.460 -0.087 0.000 1.171 65 Y HN 0.929 9.196 8.280 0.159 0.109 0.494 66 A N 4.269 127.285 122.820 0.327 0.000 2.398 66 A HA 0.634 5.219 4.320 0.091 -0.211 0.301 66 A C -0.949 176.770 177.584 0.225 0.000 1.041 66 A CA -1.253 50.915 52.037 0.218 0.000 0.711 66 A CB 2.708 21.862 19.000 0.256 0.000 1.240 66 A HN 1.005 9.429 8.150 0.456 0.000 0.420 67 S N 4.992 120.765 115.700 0.121 0.000 3.614 67 S HA -0.432 4.067 4.470 0.048 0.000 0.360 67 S C -0.873 173.784 174.600 0.096 0.000 1.023 67 S CA 1.010 59.266 58.200 0.093 0.000 1.114 67 S CB -1.119 62.147 63.200 0.110 0.000 0.907 67 S HN 1.026 9.283 8.310 0.076 0.099 0.470 68 D N -4.702 115.737 120.400 0.065 0.000 2.811 68 D HA -0.339 4.219 4.640 -0.137 0.000 0.231 68 D C -1.335 175.131 176.300 0.277 0.000 1.157 68 D CA 1.827 55.858 54.000 0.052 0.000 0.716 68 D CB -0.236 40.529 40.800 -0.058 0.000 1.077 68 D HN 0.364 8.733 8.370 0.017 0.011 0.428 69 K N -2.310 118.288 120.400 0.330 0.000 2.323 69 K HA 0.298 4.651 4.320 0.056 0.000 0.259 69 K C -1.754 174.901 176.600 0.091 0.000 0.947 69 K CA -1.974 54.400 56.287 0.146 0.000 0.819 69 K CB 2.359 34.918 32.500 0.098 0.000 1.109 69 K HN -0.050 8.245 8.250 0.358 0.169 0.429 70 L N 4.854 125.887 121.223 -0.317 0.000 2.276 70 L HA 0.433 4.679 4.340 -0.427 -0.162 0.286 70 L C -1.618 174.977 176.870 -0.457 0.000 1.061 70 L CA -0.353 54.190 54.840 -0.494 0.000 0.807 70 L CB 1.547 43.155 42.059 -0.752 0.000 1.177 70 L HN 0.513 8.545 8.230 -0.331 0.000 0.429 71 F N 5.985 125.708 119.950 -0.378 0.000 2.546 71 F HA 0.469 4.756 4.527 -0.492 -0.055 0.320 71 F C -1.626 173.763 175.800 -0.685 0.000 1.076 71 F CA -1.438 56.203 58.000 -0.597 0.000 0.928 71 F CB 4.519 42.877 39.000 -1.070 0.000 1.189 71 F HN 1.123 9.310 8.300 -0.010 0.107 0.465 72 R N 1.914 122.055 120.500 -0.598 0.000 2.221 72 R HA 0.458 4.326 4.340 -1.043 -0.154 0.327 72 R C -1.928 174.086 176.300 -0.477 0.000 1.033 72 R CA -1.054 54.565 56.100 -0.801 0.000 0.887 72 R CB 1.870 31.631 30.300 -0.898 0.000 1.057 72 R HN 0.845 8.735 8.270 -0.458 0.105 0.455 73 A N 6.676 129.314 122.820 -0.302 0.000 2.318 73 A HA 0.656 5.122 4.320 -0.034 -0.166 0.324 73 A C -2.626 174.956 177.584 -0.004 0.000 1.170 73 A CA -2.301 49.692 52.037 -0.074 0.000 0.810 73 A CB 3.469 22.511 19.000 0.070 0.000 1.198 73 A HN 1.139 9.110 8.150 -0.297 0.000 0.484 74 D N 3.783 124.214 120.400 0.051 0.000 2.303 74 D HA 0.858 5.782 4.640 0.141 -0.199 0.236 74 D C -0.928 175.446 176.300 0.122 0.000 1.068 74 D CA -2.125 51.939 54.000 0.108 0.000 0.830 74 D CB 2.253 43.117 40.800 0.107 0.000 1.109 74 D HN 0.483 8.784 8.370 0.063 0.107 0.496 75 I N 5.644 126.316 120.570 0.171 0.000 2.562 75 I HA 0.653 5.029 4.170 0.114 -0.137 0.301 75 I C -1.332 174.939 176.117 0.258 0.000 1.003 75 I CA -2.859 58.541 61.300 0.167 0.000 1.127 75 I CB 2.368 40.431 38.000 0.106 0.000 1.304 75 I HN 0.959 9.196 8.210 0.230 0.111 0.446 76 S N 2.453 118.286 115.700 0.222 0.000 2.578 76 S HA 0.608 5.398 4.470 0.282 -0.151 0.301 76 S C -1.865 172.900 174.600 0.275 0.000 1.091 76 S CA -2.233 56.113 58.200 0.243 0.000 1.032 76 S CB 2.059 65.353 63.200 0.157 0.000 1.064 76 S HN 0.904 9.214 8.310 0.179 0.107 0.508 77 E N 4.797 125.194 120.200 0.328 0.000 2.244 77 E HA 0.416 5.081 4.350 0.234 -0.175 0.260 77 E C -2.120 174.636 176.600 0.260 0.000 0.884 77 E CA -1.617 54.977 56.400 0.323 0.000 0.777 77 E CB 3.620 33.624 29.700 0.507 0.000 1.197 77 E HN 0.680 9.230 8.360 0.317 0.000 0.416 78 D N 8.704 129.209 120.400 0.176 0.000 2.295 78 D HA 0.103 4.813 4.640 0.115 0.000 0.248 78 D C 0.102 176.509 176.300 0.177 0.000 1.154 78 D CA -0.189 53.895 54.000 0.141 0.000 0.857 78 D CB 1.851 42.711 40.800 0.100 0.000 1.117 78 D HN 0.156 8.618 8.370 0.154 0.000 0.468 79 Y N 9.904 130.236 120.300 0.053 0.000 2.128 79 Y HA -0.331 4.324 4.550 0.174 0.000 0.284 79 Y C 0.984 176.919 175.900 0.057 0.000 1.154 79 Y CA 3.462 61.611 58.100 0.082 0.000 1.149 79 Y CB 0.461 38.926 38.460 0.009 0.000 0.976 79 Y HN 0.828 9.132 8.280 0.226 0.112 0.505 80 K N -1.673 118.891 120.400 0.273 0.000 2.001 80 K HA -0.233 4.234 4.320 0.245 0.000 0.208 80 K C 1.935 178.580 176.600 0.075 0.000 1.048 80 K CA 2.349 58.748 56.287 0.186 0.000 0.932 80 K CB 0.318 32.906 32.500 0.147 0.000 0.715 80 K HN -0.313 8.179 8.250 0.263 -0.085 0.437 81 T N -1.387 113.205 114.554 0.063 0.000 2.833 81 T HA -0.200 4.166 4.350 0.026 0.000 0.269 81 T C 0.391 175.095 174.700 0.007 0.000 1.054 81 T CA 2.147 64.267 62.100 0.034 0.000 1.135 81 T CB 0.404 69.297 68.868 0.042 0.000 0.869 81 T HN -0.072 8.629 8.240 0.083 -0.411 0.466 82 R N -0.917 119.585 120.500 0.003 0.000 3.651 82 R HA -0.400 3.997 4.340 -0.031 -0.076 0.292 82 R C -1.774 174.518 176.300 -0.013 0.000 1.161 82 R CA 0.933 57.012 56.100 -0.034 0.000 0.787 82 R CB -1.649 28.596 30.300 -0.092 0.000 1.249 82 R HN 0.029 8.131 8.270 0.038 0.191 0.476 83 G N -3.483 105.329 108.800 0.019 0.000 2.542 83 G HA2 0.464 4.400 3.960 -0.040 0.000 0.311 83 G HA3 0.464 4.428 3.960 0.007 0.000 0.311 83 G C -2.310 172.623 174.900 0.055 0.000 1.298 83 G CA -0.791 44.312 45.100 0.005 0.000 0.973 83 G HN -0.581 7.728 8.290 0.046 0.009 0.487 84 R N 1.126 121.646 120.500 0.033 0.000 2.553 84 R HA 0.854 5.451 4.340 0.159 -0.161 0.263 84 R C -0.257 176.206 176.300 0.272 0.000 1.066 84 R CA -0.685 55.496 56.100 0.135 0.000 1.135 84 R CB 2.270 32.622 30.300 0.087 0.000 1.148 84 R HN 0.212 8.441 8.270 -0.067 0.000 0.558 85 K N -3.036 117.543 120.400 0.298 0.000 2.587 85 K HA 0.252 4.802 4.320 0.384 0.000 0.276 85 K C -2.227 174.425 176.600 0.087 0.000 0.956 85 K CA -1.458 54.974 56.287 0.242 0.000 0.857 85 K CB 2.615 35.206 32.500 0.152 0.000 1.431 85 K HN 0.805 9.202 8.250 0.245 0.000 0.420 86 L N 3.897 125.065 121.223 -0.093 0.000 2.433 86 L HA -0.028 4.286 4.340 -0.044 0.000 0.275 86 L C 0.201 177.069 176.870 -0.003 0.000 1.128 86 L CA 1.023 55.811 54.840 -0.087 0.000 0.875 86 L CB 0.118 42.054 42.059 -0.205 0.000 1.171 86 L HN 0.495 8.602 8.230 -0.206 0.000 0.463 87 L N 7.427 128.679 121.223 0.048 0.000 2.049 87 L HA -0.053 4.317 4.340 0.050 0.000 0.203 87 L C 0.094 176.998 176.870 0.055 0.000 1.074 87 L CA 1.783 56.658 54.840 0.059 0.000 0.749 87 L CB 0.582 42.693 42.059 0.086 0.000 0.907 87 L HN 1.006 9.164 8.230 0.066 0.111 0.439 88 R N -6.382 114.162 120.500 0.074 0.000 2.716 88 R HA 0.095 4.489 4.340 0.090 0.000 0.271 88 R C -2.820 173.579 176.300 0.166 0.000 1.028 88 R CA -0.718 55.441 56.100 0.098 0.000 0.883 88 R CB 2.665 33.013 30.300 0.081 0.000 1.250 88 R HN -0.319 7.999 8.270 0.079 0.000 0.465 89 F N 2.503 122.451 119.950 -0.004 0.000 2.716 89 F HA 0.628 5.301 4.527 -0.013 -0.153 0.354 89 F C -1.885 173.975 175.800 0.099 0.000 1.168 89 F CA -0.786 57.218 58.000 0.006 0.000 1.045 89 F CB 1.671 40.641 39.000 -0.050 0.000 1.311 89 F HN 0.332 8.780 8.300 0.247 0.000 0.477 90 N N 6.444 125.147 118.700 0.004 0.000 2.430 90 N HA 0.411 5.278 4.740 0.211 0.000 0.298 90 N C -1.588 173.944 175.510 0.036 0.000 1.130 90 N CA -0.697 52.395 53.050 0.070 0.000 0.894 90 N CB 2.796 41.280 38.487 -0.006 0.000 1.209 90 N HN 0.789 9.070 8.380 -0.166 0.000 0.503 91 G N -1.568 107.304 108.800 0.121 0.000 2.315 91 G HA2 -0.157 3.689 3.960 -0.190 0.000 0.296 91 G HA3 -0.157 3.534 3.960 -0.448 0.000 0.296 91 G C -3.459 171.320 174.900 -0.202 0.000 1.289 91 G CA -0.586 44.408 45.100 -0.175 0.000 0.996 91 G HN -0.004 8.406 8.290 0.200 0.000 0.487 92 P HA 0.278 3.685 4.420 -1.922 -0.141 0.271 92 P C -0.835 176.161 177.300 -0.507 0.000 1.218 92 P CA -0.090 62.317 63.100 -1.154 0.000 0.780 92 P CB 0.689 31.803 31.700 -0.977 0.000 0.901 93 V N -1.823 117.838 119.914 -0.421 0.000 2.686 93 V HA 0.437 4.459 4.120 -0.163 0.000 0.306 93 V C -2.035 173.960 176.094 -0.165 0.000 1.065 93 V CA -3.564 58.619 62.300 -0.195 0.000 0.894 93 V CB 2.013 33.789 31.823 -0.077 0.000 1.004 93 V HN 0.391 8.256 8.190 -0.543 0.000 0.424 94 P HA 0.216 4.550 4.420 -0.142 0.000 0.274 94 P C -1.927 175.302 177.300 -0.120 0.000 1.237 94 P CA -1.314 61.715 63.100 -0.119 0.000 0.793 94 P CB -0.693 30.956 31.700 -0.085 0.000 0.977 95 P HA 0.196 4.461 4.420 -0.258 0.000 0.272 95 P C -1.692 175.528 177.300 -0.133 0.000 1.230 95 P CA -1.076 61.920 63.100 -0.174 0.000 0.788 95 P CB -1.043 30.573 31.700 -0.141 0.000 0.949 96 P HA 0.000 4.365 4.420 -0.091 0.000 0.216 96 P CA 0.000 63.036 63.100 -0.107 0.000 0.800 96 P CB 0.000 31.629 31.700 -0.119 0.000 0.726