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 1qr5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQQSYTIID ETGIHARPAT MLVQTASKFD SDIQLEYNGK KVNLKSIMGV DATA SEQUENCE MSLGVGKDAE ITIYADGSDE ADAIQAITDV LSKEGLTE 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 4.523 4.480 0.071 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 E N 2.179 122.390 120.200 0.020 0.000 2.254 2 E HA 0.445 4.774 4.350 -0.036 0.000 0.261 2 E C -1.699 174.854 176.600 -0.078 0.000 1.051 2 E CA -1.106 55.274 56.400 -0.033 0.000 0.902 2 E CB 1.865 31.526 29.700 -0.065 0.000 1.168 2 E HN -0.385 7.986 8.360 0.018 0.000 0.423 3 Q N -4.184 115.492 119.800 -0.207 0.000 2.578 3 Q HA 0.609 4.759 4.340 -0.494 -0.106 0.284 3 Q C -1.379 174.372 176.000 -0.414 0.000 0.960 3 Q CA -0.850 54.661 55.803 -0.488 0.000 0.809 3 Q CB 3.905 32.084 28.738 -0.933 0.000 1.462 3 Q HN 0.151 8.323 8.270 -0.164 0.000 0.392 4 Q N 0.615 120.109 119.800 -0.511 0.000 2.380 4 Q HA 0.341 4.395 4.340 -0.477 0.000 0.245 4 Q C -2.030 173.468 176.000 -0.835 0.000 0.893 4 Q CA 0.142 55.606 55.803 -0.564 0.000 0.922 4 Q CB 4.306 32.793 28.738 -0.418 0.000 1.432 4 Q HN 0.740 8.542 8.270 -0.606 0.104 0.434 5 S N 3.328 118.594 115.700 -0.724 0.000 2.610 5 S HA 0.483 4.822 4.470 -0.444 -0.136 0.273 5 S C -1.172 172.973 174.600 -0.758 0.000 1.274 5 S CA -1.052 56.809 58.200 -0.565 0.000 1.023 5 S CB 1.422 64.459 63.200 -0.271 0.000 0.962 5 S HN 0.075 8.053 8.310 -0.555 0.000 0.523 6 Y N -0.597 119.696 120.300 -0.012 0.000 2.818 6 Y HA 0.204 4.749 4.550 -0.009 0.000 0.322 6 Y C -1.300 174.607 175.900 0.013 0.000 1.323 6 Y CA -0.967 57.132 58.100 -0.001 0.000 1.090 6 Y CB 4.058 42.521 38.460 0.005 0.000 1.328 6 Y HN -0.061 8.080 8.280 -0.061 0.103 0.482 7 T N 1.506 116.192 114.554 0.220 0.000 3.313 7 T HA 0.486 5.125 4.350 0.123 -0.216 0.333 7 T C -0.824 173.935 174.700 0.098 0.000 0.904 7 T CA -0.588 61.587 62.100 0.125 0.000 1.079 7 T CB -0.080 68.835 68.868 0.080 0.000 1.017 7 T HN 0.098 8.500 8.240 0.270 0.000 0.471 8 I N 5.737 126.362 120.570 0.092 0.000 3.842 8 I HA 0.386 4.579 4.170 0.039 0.000 0.273 8 I C -0.484 175.665 176.117 0.054 0.000 1.348 8 I CA -1.899 59.435 61.300 0.057 0.000 0.948 8 I CB 1.689 39.716 38.000 0.046 0.000 1.534 8 I HN -0.181 8.098 8.210 0.115 0.000 0.656 9 I N -8.083 112.512 120.570 0.042 0.000 4.051 9 I HA 0.211 4.501 4.170 0.044 -0.094 0.333 9 I C -1.651 174.488 176.117 0.036 0.000 1.399 9 I CA -0.883 60.440 61.300 0.038 0.000 1.087 9 I CB 0.703 38.720 38.000 0.028 0.000 1.625 9 I HN 0.260 8.492 8.210 0.036 0.000 0.617 10 D N 3.999 124.425 120.400 0.043 0.000 2.498 10 D HA 0.012 4.675 4.640 0.038 0.000 0.229 10 D C 0.490 176.814 176.300 0.040 0.000 1.188 10 D CA -0.705 53.323 54.000 0.047 0.000 1.028 10 D CB -0.763 40.081 40.800 0.073 0.000 1.087 10 D HN -0.003 8.395 8.370 0.046 0.000 0.510 11 E N 3.194 123.410 120.200 0.028 0.000 2.273 11 E HA -0.329 4.045 4.350 0.029 -0.007 0.198 11 E C 0.900 177.511 176.600 0.017 0.000 1.002 11 E CA 2.584 58.997 56.400 0.022 0.000 0.828 11 E CB -0.036 29.673 29.700 0.014 0.000 0.747 11 E HN 0.063 8.407 8.360 0.023 0.029 0.491 12 T N -4.523 110.041 114.554 0.018 0.000 2.937 12 T HA -0.093 4.262 4.350 0.008 0.000 0.260 12 T C 0.733 175.459 174.700 0.044 0.000 1.051 12 T CA 1.046 63.157 62.100 0.018 0.000 1.141 12 T CB 0.846 69.709 68.868 -0.009 0.000 0.879 12 T HN -0.596 7.746 8.240 0.019 -0.091 0.459 13 G N 0.690 109.530 108.800 0.066 0.000 2.526 13 G HA2 -0.247 4.108 3.960 0.044 0.000 0.250 13 G HA3 -0.247 3.733 3.960 0.034 0.000 0.250 13 G C -1.806 173.153 174.900 0.098 0.000 1.289 13 G CA -0.713 44.423 45.100 0.060 0.000 0.947 13 G HN -0.656 7.814 8.290 0.070 -0.137 0.517 14 I N 2.362 122.953 120.570 0.035 0.000 2.624 14 I HA -0.232 3.904 4.170 -0.057 0.000 0.307 14 I C -0.138 175.970 176.117 -0.014 0.000 1.191 14 I CA 0.498 61.786 61.300 -0.020 0.000 1.708 14 I CB -1.900 36.078 38.000 -0.036 0.000 1.521 14 I HN 0.117 8.336 8.210 0.015 0.000 0.805 15 H N 4.373 123.437 119.070 -0.009 0.000 2.053 15 H HA -0.071 4.480 4.556 -0.009 0.000 0.322 15 H C 0.517 175.841 175.328 -0.007 0.000 1.833 15 H CA -0.495 55.548 56.048 -0.008 0.000 1.406 15 H CB 0.442 30.200 29.762 -0.008 0.000 1.707 15 H HN -0.284 8.033 8.280 0.101 0.024 0.576 16 A N -2.681 120.199 122.820 0.100 0.000 2.024 16 A HA -0.291 4.026 4.320 -0.005 0.000 0.220 16 A C 1.977 179.507 177.584 -0.091 0.000 1.164 16 A CA 3.414 55.463 52.037 0.020 0.000 0.643 16 A CB -0.505 18.546 19.000 0.085 0.000 0.806 16 A HN 0.502 8.826 8.150 0.291 0.000 0.451 17 R N -1.743 118.598 120.500 -0.264 0.000 2.056 17 R HA -0.014 4.268 4.340 -0.097 0.000 0.227 17 R C -1.111 175.023 176.300 -0.277 0.000 1.149 17 R CA 4.771 60.722 56.100 -0.249 0.000 0.937 17 R CB -1.594 28.606 30.300 -0.167 0.000 0.835 17 R HN -0.530 7.478 8.270 -0.390 0.028 0.430 18 P HA -0.125 4.197 4.420 -0.164 0.000 0.218 18 P C 0.831 178.042 177.300 -0.148 0.000 1.149 18 P CA 2.192 65.150 63.100 -0.236 0.000 0.817 18 P CB -0.418 31.135 31.700 -0.246 0.000 0.785 19 A N -0.687 122.041 122.820 -0.154 0.000 1.835 19 A HA -0.338 3.946 4.320 -0.060 0.000 0.215 19 A C 1.775 179.324 177.584 -0.058 0.000 1.199 19 A CA 3.498 55.487 52.037 -0.080 0.000 0.615 19 A CB -0.977 17.986 19.000 -0.061 0.000 0.838 19 A HN 0.157 8.152 8.150 -0.226 0.019 0.444 20 T N 0.930 115.448 114.554 -0.061 0.000 2.778 20 T HA -0.420 3.910 4.350 -0.033 0.000 0.269 20 T C 1.958 176.632 174.700 -0.043 0.000 1.050 20 T CA 4.781 66.855 62.100 -0.043 0.000 1.137 20 T CB -0.440 68.405 68.868 -0.038 0.000 0.860 20 T HN -0.619 7.576 8.240 -0.074 0.000 0.468 21 M N 1.919 121.486 119.600 -0.054 0.000 2.067 21 M HA -0.444 4.012 4.480 -0.040 0.000 0.260 21 M C 1.561 177.846 176.300 -0.025 0.000 1.069 21 M CA 4.772 60.046 55.300 -0.043 0.000 1.117 21 M CB 0.015 32.584 32.600 -0.052 0.000 1.334 21 M HN -0.582 7.557 8.290 -0.074 0.107 0.407 22 L N -1.111 120.101 121.223 -0.018 0.000 2.079 22 L HA -0.411 3.952 4.340 0.038 0.000 0.210 22 L C 2.351 179.226 176.870 0.009 0.000 1.081 22 L CA 3.009 57.856 54.840 0.012 0.000 0.752 22 L CB -0.347 41.719 42.059 0.011 0.000 0.896 22 L HN -0.029 8.180 8.230 -0.035 0.000 0.433 23 V N -0.798 119.110 119.914 -0.011 0.000 2.219 23 V HA -0.600 3.518 4.120 -0.004 0.000 0.248 23 V C 2.007 178.083 176.094 -0.030 0.000 1.053 23 V CA 4.670 66.961 62.300 -0.014 0.000 1.009 23 V CB -0.976 30.835 31.823 -0.020 0.000 0.636 23 V HN -0.045 8.118 8.190 -0.019 0.015 0.445 24 Q N -0.227 119.545 119.800 -0.047 0.000 2.020 24 Q HA -0.246 4.047 4.340 -0.079 0.000 0.202 24 Q C 2.803 178.722 176.000 -0.135 0.000 0.982 24 Q CA 3.048 58.803 55.803 -0.080 0.000 0.838 24 Q CB -0.070 28.623 28.738 -0.074 0.000 0.899 24 Q HN -0.469 7.777 8.270 -0.041 0.000 0.423 25 T N 2.798 117.288 114.554 -0.107 0.000 2.580 25 T HA -0.515 3.649 4.350 -0.310 0.000 0.265 25 T C 1.840 176.443 174.700 -0.162 0.000 1.063 25 T CA 4.522 66.534 62.100 -0.147 0.000 1.170 25 T CB -0.235 68.665 68.868 0.054 0.000 0.863 25 T HN 0.252 8.456 8.240 -0.061 0.000 0.418 26 A N 0.556 123.423 122.820 0.079 0.000 1.877 26 A HA -0.327 4.276 4.320 0.472 0.000 0.216 26 A C 1.929 179.559 177.584 0.078 0.000 1.186 26 A CA 3.115 55.270 52.037 0.197 0.000 0.620 26 A CB -0.679 18.404 19.000 0.137 0.000 0.822 26 A HN 0.186 8.261 8.150 0.066 0.115 0.443 27 S N -1.925 113.767 115.700 -0.014 0.000 2.419 27 S HA -0.316 4.157 4.470 0.005 0.000 0.235 27 S C 2.054 176.598 174.600 -0.094 0.000 1.019 27 S CA 3.156 61.336 58.200 -0.034 0.000 0.982 27 S CB -0.155 63.022 63.200 -0.039 0.000 0.789 27 S HN -0.134 8.063 8.310 -0.019 0.101 0.490 28 K N 1.239 121.495 120.400 -0.241 0.000 2.002 28 K HA -0.220 3.970 4.320 -0.218 0.000 0.209 28 K C 1.833 178.261 176.600 -0.287 0.000 1.048 28 K CA 2.705 58.779 56.287 -0.354 0.000 0.930 28 K CB -0.034 32.091 32.500 -0.624 0.000 0.714 28 K HN -0.153 7.706 8.250 -0.276 0.225 0.438 29 F N -6.083 113.871 119.950 0.006 0.000 2.186 29 F HA -0.169 4.504 4.527 0.008 -0.142 0.299 29 F C 0.967 176.772 175.800 0.010 0.000 1.090 29 F CA 0.974 58.980 58.000 0.009 0.000 1.307 29 F CB 0.513 39.521 39.000 0.012 0.000 1.019 29 F HN -0.650 7.185 8.300 -0.774 0.000 0.489 30 D N -4.141 116.358 120.400 0.165 0.000 2.265 30 D HA -0.431 4.248 4.640 0.066 0.000 0.165 30 D C -0.918 175.446 176.300 0.107 0.000 1.190 30 D CA 1.504 55.562 54.000 0.097 0.000 1.121 30 D CB -1.617 39.221 40.800 0.063 0.000 1.158 30 D HN 0.101 8.541 8.370 0.151 0.020 0.481 31 S N 0.801 116.586 115.700 0.143 0.000 2.562 31 S HA -0.175 4.340 4.470 0.074 0.000 0.281 31 S C -0.880 173.775 174.600 0.092 0.000 1.333 31 S CA 0.281 58.540 58.200 0.099 0.000 1.052 31 S CB 0.589 63.838 63.200 0.080 0.000 0.884 31 S HN -0.492 7.828 8.310 0.209 0.116 0.506 32 D N 3.633 124.073 120.400 0.066 0.000 2.338 32 D HA 0.043 4.723 4.640 0.067 0.000 0.255 32 D C -0.980 175.362 176.300 0.070 0.000 1.237 32 D CA 1.136 55.173 54.000 0.062 0.000 0.883 32 D CB 0.901 41.728 40.800 0.045 0.000 1.087 32 D HN -0.008 8.396 8.370 0.056 0.000 0.485 33 I N 5.396 126.014 120.570 0.080 0.000 2.307 33 I HA 0.267 4.680 4.170 0.100 -0.182 0.289 33 I C -1.876 174.305 176.117 0.105 0.000 1.021 33 I CA -1.190 60.166 61.300 0.094 0.000 1.224 33 I CB 1.685 39.737 38.000 0.087 0.000 1.376 33 I HN 0.028 8.343 8.210 0.082 -0.057 0.470 34 Q N 8.182 128.064 119.800 0.137 0.000 2.377 34 Q HA 0.169 4.639 4.340 0.092 -0.075 0.249 34 Q C -1.604 174.516 176.000 0.200 0.000 1.005 34 Q CA -1.528 54.352 55.803 0.129 0.000 0.912 34 Q CB 0.258 29.035 28.738 0.064 0.000 1.223 34 Q HN 0.767 9.040 8.270 0.166 0.097 0.459 35 L N 7.944 129.255 121.223 0.146 0.000 2.255 35 L HA 0.297 4.888 4.340 0.180 -0.142 0.289 35 L C -1.320 175.640 176.870 0.151 0.000 1.046 35 L CA -0.553 54.379 54.840 0.153 0.000 0.816 35 L CB 1.331 43.462 42.059 0.120 0.000 1.197 35 L HN 0.196 8.568 8.230 0.111 -0.075 0.427 36 E N 6.354 126.665 120.200 0.186 0.000 2.292 36 E HA 0.366 4.810 4.350 0.156 0.000 0.258 36 E C -1.700 175.041 176.600 0.234 0.000 1.115 36 E CA -0.504 56.005 56.400 0.182 0.000 0.929 36 E CB 2.624 32.432 29.700 0.181 0.000 1.161 36 E HN 0.560 8.915 8.360 0.213 0.133 0.453 37 Y N -0.391 119.942 120.300 0.056 0.000 2.634 37 Y HA 0.483 5.245 4.550 0.051 -0.181 0.340 37 Y C 0.884 176.806 175.900 0.038 0.000 1.058 37 Y CA -2.315 55.812 58.100 0.046 0.000 1.081 37 Y CB 4.202 42.685 38.460 0.038 0.000 1.295 37 Y HN 0.179 8.489 8.280 0.227 0.106 0.487 38 N N 2.756 121.039 118.700 -0.694 0.000 2.503 38 N HA -0.261 4.324 4.740 -0.258 0.000 0.189 38 N C -0.229 175.087 175.510 -0.323 0.000 1.048 38 N CA 2.079 54.831 53.050 -0.497 0.000 0.905 38 N CB 0.167 38.305 38.487 -0.582 0.000 0.951 38 N HN 0.161 7.783 8.380 -1.263 0.000 0.446 39 G N -1.589 107.055 108.800 -0.260 0.000 5.102 39 G HA2 0.073 4.013 3.960 -0.033 0.000 0.212 39 G HA3 0.073 4.018 3.960 -0.025 0.000 0.212 39 G C -2.110 172.864 174.900 0.124 0.000 0.832 39 G CA -0.126 44.957 45.100 -0.028 0.000 0.718 39 G HN -0.022 7.975 8.290 -0.361 0.077 0.506 40 K N -0.397 120.087 120.400 0.141 0.000 2.735 40 K HA 0.133 4.514 4.320 0.102 0.000 0.295 40 K C -2.695 173.977 176.600 0.120 0.000 1.052 40 K CA -0.117 56.260 56.287 0.151 0.000 0.853 40 K CB 2.944 35.574 32.500 0.217 0.000 1.535 40 K HN -0.590 7.718 8.250 0.097 0.000 0.383 41 K N 2.337 122.788 120.400 0.085 0.000 2.670 41 K HA 0.198 4.572 4.320 0.089 0.000 0.274 41 K C -2.444 174.183 176.600 0.044 0.000 1.068 41 K CA 0.078 56.402 56.287 0.062 0.000 0.967 41 K CB 0.318 32.831 32.500 0.022 0.000 1.297 41 K HN 0.175 8.469 8.250 0.074 0.000 0.477 42 V N -0.337 119.610 119.914 0.055 0.000 3.156 42 V HA 0.451 4.588 4.120 0.027 0.000 0.306 42 V C -2.724 173.401 176.094 0.051 0.000 1.468 42 V CA -2.714 59.610 62.300 0.040 0.000 1.047 42 V CB 3.794 35.636 31.823 0.032 0.000 1.078 42 V HN -0.196 8.041 8.190 0.078 0.000 0.468 43 N N -0.236 118.489 118.700 0.042 0.000 2.514 43 N HA 0.045 4.965 4.740 0.065 -0.140 0.277 43 N C 1.225 176.764 175.510 0.049 0.000 1.126 43 N CA -0.247 52.834 53.050 0.050 0.000 0.978 43 N CB 1.096 39.608 38.487 0.040 0.000 1.106 43 N HN 0.024 8.423 8.380 0.031 0.000 0.461 44 L N 2.436 123.695 121.223 0.061 0.000 2.869 44 L HA 0.072 4.438 4.340 0.043 0.000 0.240 44 L C -0.577 176.315 176.870 0.036 0.000 1.448 44 L CA -0.352 54.519 54.840 0.051 0.000 1.158 44 L CB -2.868 39.230 42.059 0.064 0.000 1.497 44 L HN 0.076 8.350 8.230 0.074 0.000 0.447 45 K N 0.395 120.811 120.400 0.027 0.000 2.442 45 K HA -0.301 4.033 4.320 0.024 0.000 0.198 45 K C 1.143 177.748 176.600 0.009 0.000 1.042 45 K CA 2.288 58.586 56.287 0.019 0.000 0.958 45 K CB 0.049 32.558 32.500 0.015 0.000 0.766 45 K HN 0.651 8.829 8.250 0.027 0.087 0.474 46 S N -2.639 113.064 115.700 0.005 0.000 1.794 46 S HA -0.400 4.065 4.470 -0.008 0.000 0.226 46 S C 0.928 175.524 174.600 -0.007 0.000 0.924 46 S CA 3.021 61.219 58.200 -0.005 0.000 1.546 46 S CB -2.093 61.102 63.200 -0.010 0.000 2.033 46 S HN 0.285 8.540 8.310 0.009 0.060 0.543 47 I N 0.927 121.494 120.570 -0.003 0.000 2.399 47 I HA -0.373 3.795 4.170 -0.004 0.000 0.254 47 I C 1.328 177.442 176.117 -0.004 0.000 1.146 47 I CA 3.061 64.359 61.300 -0.003 0.000 1.412 47 I CB 0.351 38.350 38.000 -0.001 0.000 1.076 47 I HN 0.227 8.312 8.210 -0.001 0.125 0.432 48 M N -5.068 114.529 119.600 -0.006 0.000 1.552 48 M HA 0.077 4.550 4.480 -0.012 0.000 0.256 48 M C 0.198 176.491 176.300 -0.012 0.000 0.881 48 M CA 1.728 57.023 55.300 -0.009 0.000 0.967 48 M CB 0.177 32.773 32.600 -0.005 0.000 1.941 48 M HN -0.599 7.650 8.290 -0.004 0.039 0.737 49 G N 1.385 110.181 108.800 -0.005 0.000 2.529 49 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.219 49 G HA3 -0.305 3.825 3.960 0.007 -0.166 0.219 49 G C 1.128 176.017 174.900 -0.017 0.000 1.177 49 G CA 3.185 48.283 45.100 -0.003 0.000 0.773 49 G HN 0.395 8.685 8.290 -0.001 0.000 0.573 50 V N -1.641 118.262 119.914 -0.017 0.000 2.427 50 V HA -0.391 3.705 4.120 -0.039 0.000 0.248 50 V C 1.513 177.564 176.094 -0.072 0.000 1.051 50 V CA 2.479 64.757 62.300 -0.037 0.000 1.048 50 V CB -0.769 31.043 31.823 -0.019 0.000 0.666 50 V HN -0.181 8.005 8.190 -0.008 0.000 0.456 51 M N -0.052 119.517 119.600 -0.051 0.000 2.080 51 M HA -0.522 3.923 4.480 -0.058 0.000 0.260 51 M C 2.250 178.503 176.300 -0.078 0.000 1.068 51 M CA 4.023 59.290 55.300 -0.055 0.000 1.109 51 M CB -0.318 32.264 32.600 -0.031 0.000 1.342 51 M HN -0.456 7.720 8.290 -0.033 0.094 0.405 52 S N 0.199 115.860 115.700 -0.065 0.000 2.353 52 S HA -0.303 4.137 4.470 -0.051 0.000 0.222 52 S C 2.503 177.031 174.600 -0.121 0.000 1.035 52 S CA 3.391 61.553 58.200 -0.064 0.000 1.025 52 S CB 0.194 63.375 63.200 -0.032 0.000 0.902 52 S HN 0.256 8.432 8.310 -0.047 0.105 0.440 53 L N -3.694 117.425 121.223 -0.172 0.000 2.362 53 L HA -0.000 4.182 4.340 -0.262 0.000 0.219 53 L C 0.612 177.008 176.870 -0.789 0.000 1.134 53 L CA 0.599 55.209 54.840 -0.383 0.000 0.807 53 L CB 0.017 41.919 42.059 -0.262 0.000 0.927 53 L HN -0.837 7.320 8.230 -0.121 0.000 0.447 54 G N -0.685 107.858 108.800 -0.429 0.000 3.144 54 G HA2 -0.323 3.571 3.960 -0.194 0.000 0.247 54 G HA3 -0.323 3.442 3.960 -0.326 0.000 0.247 54 G C 0.005 174.678 174.900 -0.378 0.000 0.899 54 G CA 0.014 44.904 45.100 -0.349 0.000 0.822 54 G HN -0.490 7.473 8.290 -0.266 0.167 0.362 55 V N 3.897 123.713 119.914 -0.163 0.000 2.584 55 V HA 0.042 4.146 4.120 -0.027 0.000 0.319 55 V C -0.331 175.770 176.094 0.012 0.000 1.363 55 V CA -1.364 60.907 62.300 -0.049 0.000 1.518 55 V CB -1.727 30.089 31.823 -0.011 0.000 1.514 55 V HN 0.168 8.286 8.190 -0.121 0.000 0.553 56 G N 0.992 109.807 108.800 0.024 0.000 2.489 56 G HA2 -0.087 4.054 3.960 0.030 0.000 0.271 56 G HA3 -0.087 3.899 3.960 0.043 0.000 0.271 56 G C -1.989 172.950 174.900 0.065 0.000 1.427 56 G CA -1.340 43.786 45.100 0.043 0.000 1.057 56 G HN -0.782 7.445 8.290 0.006 0.066 0.532 57 K N -0.327 120.106 120.400 0.055 0.000 2.368 57 K HA -0.306 3.925 4.320 0.052 0.120 0.282 57 K C -0.559 176.081 176.600 0.067 0.000 1.035 57 K CA 1.529 57.848 56.287 0.053 0.000 0.973 57 K CB 0.136 32.659 32.500 0.037 0.000 0.957 57 K HN 0.126 8.404 8.250 0.047 0.000 0.474 58 D N 0.999 121.438 120.400 0.066 0.000 3.006 58 D HA -0.426 4.301 4.640 0.057 -0.053 0.205 58 D C -1.192 175.166 176.300 0.096 0.000 1.075 58 D CA 2.098 56.138 54.000 0.066 0.000 1.000 58 D CB -0.905 39.926 40.800 0.051 0.000 1.097 58 D HN 0.429 8.726 8.370 0.060 0.109 0.426 59 A N -1.384 121.519 122.820 0.139 0.000 2.515 59 A HA -0.150 4.367 4.320 0.329 0.000 0.263 59 A C -1.131 176.571 177.584 0.197 0.000 1.096 59 A CA 1.147 53.329 52.037 0.241 0.000 0.769 59 A CB 0.444 19.587 19.000 0.239 0.000 1.040 59 A HN -0.765 7.393 8.150 0.117 0.063 0.505 60 E N 4.843 125.125 120.200 0.136 0.000 2.216 60 E HA 0.784 5.406 4.350 0.095 -0.214 0.279 60 E C -0.706 175.967 176.600 0.121 0.000 0.997 60 E CA -1.569 54.870 56.400 0.065 0.000 0.817 60 E CB 1.355 31.028 29.700 -0.045 0.000 1.096 60 E HN -0.043 8.367 8.360 0.084 0.000 0.393 61 I N -3.135 117.513 120.570 0.129 0.000 3.264 61 I HA 0.729 5.137 4.170 0.181 -0.129 0.315 61 I C -1.017 175.128 176.117 0.047 0.000 1.154 61 I CA -2.424 58.966 61.300 0.150 0.000 0.962 61 I CB 4.411 42.540 38.000 0.214 0.000 1.265 61 I HN -0.001 8.276 8.210 0.111 0.000 0.463 62 T N 1.971 116.563 114.554 0.064 0.000 3.348 62 T HA 0.201 4.552 4.350 -0.189 -0.115 0.328 62 T C -1.044 173.675 174.700 0.032 0.000 0.913 62 T CA 0.244 62.330 62.100 -0.022 0.000 1.043 62 T CB 1.015 69.939 68.868 0.095 0.000 1.021 62 T HN -0.140 8.089 8.240 0.130 0.089 0.461 63 I N 5.525 126.012 120.570 -0.140 0.000 2.499 63 I HA 0.380 4.836 4.170 0.149 -0.196 0.296 63 I C -1.033 174.936 176.117 -0.248 0.000 0.992 63 I CA -3.137 58.146 61.300 -0.028 0.000 1.297 63 I CB 0.856 38.882 38.000 0.043 0.000 1.410 63 I HN 0.549 8.502 8.210 -0.254 0.105 0.507 64 Y N 1.946 122.245 120.300 -0.002 0.000 2.307 64 Y HA 0.312 5.068 4.550 -0.027 -0.222 0.323 64 Y C -1.395 174.499 175.900 -0.010 0.000 1.100 64 Y CA -1.457 56.634 58.100 -0.014 0.000 1.140 64 Y CB 3.160 41.612 38.460 -0.013 0.000 1.159 64 Y HN -0.413 7.931 8.280 0.252 0.088 0.436 65 A N 3.670 126.544 122.820 0.091 0.000 2.274 65 A HA 0.332 4.855 4.320 0.064 -0.165 0.309 65 A C -1.877 175.736 177.584 0.048 0.000 1.226 65 A CA -1.387 50.678 52.037 0.046 0.000 0.853 65 A CB 1.517 20.496 19.000 -0.035 0.000 1.146 65 A HN 0.255 8.428 8.150 0.038 0.000 0.518 66 D N 3.974 124.404 120.400 0.050 0.000 2.346 66 D HA 0.607 5.455 4.640 0.032 -0.189 0.255 66 D C -0.530 175.791 176.300 0.034 0.000 1.276 66 D CA -0.282 53.742 54.000 0.039 0.000 0.941 66 D CB 2.306 43.129 40.800 0.039 0.000 1.199 66 D HN -0.209 8.194 8.370 0.055 0.000 0.537 67 G N 2.154 110.972 108.800 0.031 0.000 3.410 67 G HA2 -0.002 3.977 3.960 0.032 0.000 0.127 67 G HA3 -0.002 3.987 3.960 0.047 0.000 0.127 67 G C -1.531 173.390 174.900 0.034 0.000 1.332 67 G CA 1.536 46.658 45.100 0.036 0.000 1.156 67 G HN -0.354 8.167 8.290 0.023 -0.217 0.591 68 S N 1.150 116.876 115.700 0.043 0.000 4.198 68 S HA 0.121 4.609 4.470 0.030 0.000 0.202 68 S C -0.480 174.143 174.600 0.038 0.000 1.124 68 S CA 0.081 58.306 58.200 0.042 0.000 1.050 68 S CB 0.875 64.107 63.200 0.054 0.000 1.401 68 S HN -0.327 8.014 8.310 0.052 0.000 0.589 69 D N 5.092 125.533 120.400 0.069 0.000 3.085 69 D HA 0.235 4.886 4.640 0.018 0.000 0.243 69 D C -0.075 176.151 176.300 -0.123 0.000 1.232 69 D CA 0.320 54.344 54.000 0.040 0.000 0.913 69 D CB -0.970 39.971 40.800 0.236 0.000 1.108 69 D HN 0.105 8.542 8.370 0.110 0.000 0.468 70 E N -1.214 118.934 120.200 -0.086 0.000 2.268 70 E HA -0.267 4.000 4.350 -0.138 0.000 0.195 70 E C 0.468 176.966 176.600 -0.171 0.000 0.995 70 E CA 2.629 58.959 56.400 -0.117 0.000 0.836 70 E CB -0.403 29.272 29.700 -0.040 0.000 0.763 70 E HN -0.390 7.850 8.360 -0.035 0.099 0.491 71 A N -0.166 122.563 122.820 -0.151 0.000 1.871 71 A HA -0.248 3.999 4.320 -0.122 0.000 0.211 71 A C 1.017 178.480 177.584 -0.201 0.000 1.207 71 A CA 2.764 54.718 52.037 -0.137 0.000 0.620 71 A CB -0.416 18.538 19.000 -0.077 0.000 0.860 71 A HN 0.068 8.116 8.150 -0.116 0.033 0.450 72 D N -0.894 119.373 120.400 -0.222 0.000 2.158 72 D HA -0.347 4.226 4.640 -0.111 0.000 0.197 72 D C 1.458 177.421 176.300 -0.562 0.000 0.995 72 D CA 3.218 57.079 54.000 -0.231 0.000 0.846 72 D CB -0.117 40.653 40.800 -0.050 0.000 0.941 72 D HN -0.169 8.101 8.370 -0.168 0.000 0.456 73 A N -0.446 121.687 122.820 -1.144 0.000 1.873 73 A HA -0.345 2.295 4.320 -2.800 0.000 0.218 73 A C 1.618 178.922 177.584 -0.467 0.000 1.193 73 A CA 3.645 54.802 52.037 -1.467 0.000 0.629 73 A CB -0.793 17.587 19.000 -1.033 0.000 0.826 73 A HN -0.475 7.107 8.150 -0.921 0.016 0.447 74 I N -1.663 118.739 120.570 -0.279 0.000 2.113 74 I HA -0.590 3.549 4.170 -0.051 0.000 0.242 74 I C 2.433 178.526 176.117 -0.040 0.000 1.057 74 I CA 2.501 63.741 61.300 -0.101 0.000 1.314 74 I CB -1.496 36.455 38.000 -0.082 0.000 1.022 74 I HN -0.664 7.360 8.210 -0.311 0.000 0.408 75 Q N -0.992 118.772 119.800 -0.059 0.000 1.948 75 Q HA -0.375 3.970 4.340 0.008 0.000 0.205 75 Q C 2.727 178.740 176.000 0.023 0.000 0.992 75 Q CA 3.338 59.137 55.803 -0.007 0.000 0.849 75 Q CB -0.663 28.072 28.738 -0.004 0.000 0.918 75 Q HN -0.755 7.450 8.270 -0.108 0.000 0.421 76 A N 0.094 122.955 122.820 0.068 0.000 1.978 76 A HA -0.200 4.356 4.320 0.093 -0.180 0.220 76 A C 2.461 180.113 177.584 0.115 0.000 1.170 76 A CA 2.688 54.809 52.037 0.140 0.000 0.636 76 A CB -0.578 18.617 19.000 0.325 0.000 0.810 76 A HN -0.652 7.532 8.150 0.056 0.000 0.448 77 I N -2.206 118.423 120.570 0.099 0.000 2.286 77 I HA -0.491 3.747 4.170 0.112 0.000 0.248 77 I C 1.645 177.763 176.117 0.002 0.000 1.115 77 I CA 2.805 64.151 61.300 0.077 0.000 1.392 77 I CB -1.155 36.884 38.000 0.065 0.000 1.065 77 I HN 0.778 8.889 8.210 0.052 0.130 0.418 78 T N 2.446 116.986 114.554 -0.024 0.000 2.595 78 T HA -0.442 3.716 4.350 -0.319 0.000 0.264 78 T C 1.872 176.486 174.700 -0.143 0.000 1.058 78 T CA 4.657 66.666 62.100 -0.151 0.000 1.166 78 T CB -1.020 67.795 68.868 -0.088 0.000 0.863 78 T HN -0.028 8.111 8.240 0.011 0.107 0.415 79 D N 2.183 122.545 120.400 -0.063 0.000 2.170 79 D HA -0.376 4.230 4.640 -0.057 0.000 0.193 79 D C 2.436 178.703 176.300 -0.055 0.000 1.004 79 D CA 3.520 57.492 54.000 -0.047 0.000 0.860 79 D CB -0.426 40.368 40.800 -0.010 0.000 0.931 79 D HN -0.635 7.717 8.370 -0.030 0.000 0.448 80 V N -0.092 119.796 119.914 -0.043 0.000 2.229 80 V HA -0.364 3.728 4.120 -0.046 0.000 0.243 80 V C 2.953 178.999 176.094 -0.080 0.000 1.042 80 V CA 3.798 66.070 62.300 -0.047 0.000 1.000 80 V CB -0.092 31.722 31.823 -0.015 0.000 0.637 80 V HN -0.539 7.536 8.190 -0.023 0.101 0.446 81 L N -1.382 119.777 121.223 -0.105 0.000 2.191 81 L HA -0.324 3.964 4.340 -0.087 0.000 0.212 81 L C 2.686 179.456 176.870 -0.167 0.000 1.103 81 L CA 2.975 57.734 54.840 -0.135 0.000 0.769 81 L CB -0.295 41.661 42.059 -0.172 0.000 0.908 81 L HN 0.241 8.413 8.230 -0.097 0.000 0.438 82 S N -0.243 115.340 115.700 -0.195 0.000 2.399 82 S HA -0.316 4.039 4.470 -0.191 0.000 0.231 82 S C 2.179 176.732 174.600 -0.078 0.000 1.022 82 S CA 3.126 61.230 58.200 -0.159 0.000 0.983 82 S CB -0.252 62.861 63.200 -0.145 0.000 0.803 82 S HN 0.932 8.975 8.310 -0.195 0.149 0.480 83 K N 0.958 121.322 120.400 -0.060 0.000 2.211 83 K HA -0.245 4.070 4.320 -0.009 0.000 0.204 83 K C 2.474 179.085 176.600 0.018 0.000 1.047 83 K CA 2.757 59.032 56.287 -0.020 0.000 0.935 83 K CB -0.379 32.101 32.500 -0.033 0.000 0.728 83 K HN -0.361 7.705 8.250 -0.076 0.138 0.452 84 E N 0.059 120.258 120.200 -0.001 0.000 2.153 84 E HA -0.222 4.368 4.350 0.106 -0.177 0.194 84 E C 1.996 178.620 176.600 0.041 0.000 0.988 84 E CA 2.796 59.221 56.400 0.043 0.000 0.811 84 E CB -0.158 29.551 29.700 0.014 0.000 0.746 84 E HN -0.449 7.744 8.360 -0.039 0.143 0.466 85 G N -2.096 106.709 108.800 0.009 0.000 2.598 85 G HA2 -0.158 3.812 3.960 0.017 0.000 0.215 85 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.215 85 G C 0.234 175.142 174.900 0.014 0.000 1.131 85 G CA 0.994 46.099 45.100 0.009 0.000 0.785 85 G HN -0.258 7.897 8.290 -0.015 0.126 0.539 86 L N -1.055 120.182 121.223 0.023 0.000 2.627 86 L HA 0.261 4.609 4.340 0.013 0.000 0.233 86 L C 0.028 176.911 176.870 0.022 0.000 1.144 86 L CA 0.676 55.530 54.840 0.022 0.000 0.892 86 L CB -0.250 41.826 42.059 0.028 0.000 1.039 86 L HN -0.531 7.522 8.230 0.029 0.195 0.442 87 T N -2.451 112.116 114.554 0.023 0.000 3.412 87 T HA -0.073 4.268 4.350 -0.015 0.000 0.193 87 T C 0.356 175.053 174.700 -0.005 0.000 0.810 87 T CA 0.446 62.546 62.100 -0.001 0.000 1.910 87 T CB 0.536 69.401 68.868 -0.006 0.000 1.974 87 T HN -0.727 7.433 8.240 0.030 0.099 0.443 88 E N 0.000 120.200 120.200 -0.001 0.000 2.725 88 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 88 E CA 0.000 56.400 56.400 0.000 0.000 0.976 88 E CB 0.000 29.702 29.700 0.003 0.000 0.812 88 E HN 0.000 8.363 8.360 0.004 0.000 0.440