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 2krx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPDPLMYQQD NFVVLETNQP EQFLTTIELL EKLKGELEKI SFSDLPLELQ DATA SEQUENCE KLDSLPAQAQ HLIDTSCELD VGAGKYLQWY AVRLEKLEHH HHHH 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 4.489 4.480 0.016 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 P HA 0.161 4.597 4.420 0.025 0.000 0.276 2 P C -1.341 175.976 177.300 0.028 0.000 1.243 2 P CA -0.436 62.679 63.100 0.026 0.000 0.768 2 P CB 0.267 31.983 31.700 0.028 0.000 0.856 3 D N 4.745 125.163 120.400 0.030 0.000 2.312 3 D HA 0.082 4.741 4.640 0.031 0.000 0.248 3 D C -0.050 176.276 176.300 0.042 0.000 1.086 3 D CA -1.613 52.407 54.000 0.033 0.000 0.948 3 D CB -0.048 40.769 40.800 0.028 0.000 1.162 3 D HN -0.012 8.375 8.370 0.029 0.000 0.446 4 P HA -0.117 4.340 4.420 0.061 0.000 0.208 4 P C -0.918 176.424 177.300 0.070 0.000 1.180 4 P CA 1.513 64.650 63.100 0.061 0.000 0.935 4 P CB 0.261 32.000 31.700 0.065 0.000 0.785 5 L N -9.309 111.959 121.223 0.073 0.000 3.170 5 L HA 0.293 4.684 4.340 0.085 0.000 0.286 5 L C -0.506 176.410 176.870 0.077 0.000 1.006 5 L CA -0.284 54.612 54.840 0.093 0.000 0.993 5 L CB 0.769 42.906 42.059 0.130 0.000 1.549 5 L HN -0.829 7.439 8.230 0.064 0.000 0.387 6 M N -1.497 118.156 119.600 0.088 0.000 2.357 6 M HA 0.059 4.519 4.480 -0.033 0.000 0.266 6 M C 0.774 177.022 176.300 -0.087 0.000 1.095 6 M CA 2.569 57.853 55.300 -0.027 0.000 1.156 6 M CB 0.415 32.957 32.600 -0.097 0.000 1.365 6 M HN 0.025 8.406 8.290 0.152 0.000 0.447 7 Y N -0.572 119.753 120.300 0.042 0.000 2.976 7 Y HA -0.074 4.503 4.550 0.046 0.000 0.389 7 Y C -0.602 175.339 175.900 0.068 0.000 1.072 7 Y CA 0.057 58.187 58.100 0.049 0.000 1.809 7 Y CB -2.906 35.581 38.460 0.044 0.000 1.736 7 Y HN 0.008 8.504 8.280 0.360 0.000 0.471 8 Q N -1.980 117.906 119.800 0.143 0.000 2.124 8 Q HA -0.313 4.125 4.340 0.163 0.000 0.202 8 Q C 0.760 176.866 176.000 0.178 0.000 0.977 8 Q CA 2.473 58.361 55.803 0.141 0.000 0.850 8 Q CB 0.297 29.085 28.738 0.083 0.000 0.901 8 Q HN -0.512 7.698 8.270 0.075 0.105 0.429 9 Q N -2.428 117.459 119.800 0.144 0.000 2.406 9 Q HA 0.295 4.753 4.340 0.197 0.000 0.242 9 Q C -0.543 175.582 176.000 0.208 0.000 1.036 9 Q CA -0.376 55.524 55.803 0.163 0.000 0.904 9 Q CB 0.230 29.017 28.738 0.081 0.000 1.244 9 Q HN -0.162 8.149 8.270 0.100 0.019 0.478 10 D N 2.873 123.452 120.400 0.298 0.000 2.624 10 D HA 0.286 5.021 4.640 0.159 0.000 0.257 10 D C -2.035 174.401 176.300 0.225 0.000 1.167 10 D CA -2.150 51.966 54.000 0.194 0.000 1.086 10 D CB 3.455 44.293 40.800 0.063 0.000 1.210 10 D HN -0.420 8.231 8.370 0.469 0.000 0.631 11 N N -0.988 117.769 118.700 0.095 0.000 2.444 11 N HA 0.245 5.267 4.740 0.263 -0.124 0.262 11 N C -1.426 174.136 175.510 0.087 0.000 0.974 11 N CA -0.106 53.045 53.050 0.168 0.000 0.933 11 N CB 1.216 39.776 38.487 0.123 0.000 1.137 11 N HN 0.256 8.637 8.380 0.001 0.000 0.498 12 F N 2.910 122.911 119.950 0.086 0.000 2.415 12 F HA 0.254 4.893 4.527 0.015 -0.103 0.348 12 F C -0.301 175.444 175.800 -0.091 0.000 1.119 12 F CA -1.265 56.746 58.000 0.019 0.000 1.069 12 F CB 2.073 41.095 39.000 0.037 0.000 1.124 12 F HN 1.040 9.550 8.300 0.527 0.106 0.472 13 V N 5.659 125.438 119.914 -0.225 0.000 2.356 13 V HA 0.287 4.390 4.120 -0.445 -0.250 0.258 13 V C -0.507 175.390 176.094 -0.327 0.000 1.065 13 V CA -0.133 61.857 62.300 -0.516 0.000 0.935 13 V CB -0.333 30.888 31.823 -1.004 0.000 1.061 13 V HN 0.884 8.851 8.190 -0.371 0.000 0.484 14 V N 8.552 128.400 119.914 -0.109 0.000 2.406 14 V HA 0.067 4.403 4.120 0.184 -0.106 0.272 14 V C -0.920 175.192 176.094 0.029 0.000 1.043 14 V CA -0.980 61.351 62.300 0.050 0.000 0.915 14 V CB 0.159 32.010 31.823 0.046 0.000 0.988 14 V HN 0.157 8.265 8.190 -0.137 0.000 0.466 15 L N 8.236 129.531 121.223 0.119 0.000 2.272 15 L HA 0.221 4.591 4.340 0.049 0.000 0.284 15 L C -1.426 175.507 176.870 0.104 0.000 1.045 15 L CA -1.202 53.702 54.840 0.106 0.000 0.842 15 L CB -0.702 41.457 42.059 0.167 0.000 1.224 15 L HN 0.997 9.247 8.230 0.205 0.103 0.430 16 E N 4.532 124.755 120.200 0.039 0.000 2.283 16 E HA 0.267 4.629 4.350 0.020 0.000 0.271 16 E C 0.363 176.930 176.600 -0.054 0.000 1.031 16 E CA -2.176 54.225 56.400 0.001 0.000 0.868 16 E CB 2.059 31.751 29.700 -0.014 0.000 1.094 16 E HN -0.344 7.946 8.360 0.017 0.081 0.401 17 T N 6.367 120.836 114.554 -0.142 0.000 2.929 17 T HA -0.246 3.966 4.350 -0.229 0.000 0.271 17 T C 0.721 175.351 174.700 -0.116 0.000 1.085 17 T CA 2.653 64.623 62.100 -0.217 0.000 1.125 17 T CB 0.330 68.978 68.868 -0.367 0.000 0.874 17 T HN 0.384 8.537 8.240 -0.146 0.000 0.494 18 N N -0.554 118.098 118.700 -0.080 0.000 2.428 18 N HA 0.022 4.732 4.740 -0.051 0.000 0.181 18 N C -0.696 174.792 175.510 -0.036 0.000 1.028 18 N CA 1.607 54.626 53.050 -0.052 0.000 0.877 18 N CB 1.417 39.877 38.487 -0.044 0.000 1.064 18 N HN 0.018 8.742 8.380 -0.079 -0.391 0.434 19 Q N -0.350 119.430 119.800 -0.033 0.000 2.508 19 Q HA 0.580 4.906 4.340 -0.023 0.000 0.247 19 Q C -2.324 173.661 176.000 -0.024 0.000 1.047 19 Q CA -3.409 52.379 55.803 -0.026 0.000 0.783 19 Q CB 0.633 29.356 28.738 -0.025 0.000 1.172 19 Q HN -0.495 7.898 8.270 -0.037 -0.145 0.515 20 P HA 0.128 4.547 4.420 -0.001 0.000 0.279 20 P C -0.875 176.397 177.300 -0.048 0.000 1.252 20 P CA -0.745 62.347 63.100 -0.014 0.000 0.811 20 P CB 0.927 32.630 31.700 0.005 0.000 1.035 21 E N -1.904 118.251 120.200 -0.075 0.000 2.414 21 E HA -0.351 3.860 4.350 -0.232 0.000 0.173 21 E C -2.010 174.432 176.600 -0.262 0.000 1.551 21 E CA 1.200 57.494 56.400 -0.177 0.000 0.661 21 E CB -0.762 28.874 29.700 -0.107 0.000 1.108 21 E HN 0.251 8.587 8.360 -0.039 0.000 0.365 22 Q N -0.005 119.600 119.800 -0.325 0.000 2.347 22 Q HA 0.286 4.497 4.340 -0.215 0.000 0.271 22 Q C -1.701 174.094 176.000 -0.341 0.000 1.064 22 Q CA -1.577 54.072 55.803 -0.258 0.000 0.800 22 Q CB 3.467 32.145 28.738 -0.101 0.000 1.304 22 Q HN -0.543 7.538 8.270 -0.314 0.000 0.438 23 F N 2.264 122.208 119.950 -0.010 0.000 2.361 23 F HA 0.318 4.989 4.527 -0.006 -0.148 0.364 23 F C 0.232 176.040 175.800 0.013 0.000 1.120 23 F CA -0.768 57.230 58.000 -0.003 0.000 1.102 23 F CB 0.271 39.268 39.000 -0.006 0.000 1.183 23 F HN 0.250 8.592 8.300 0.070 0.000 0.476 24 L N -0.024 121.316 121.223 0.195 0.000 2.415 24 L HA 0.704 5.185 4.340 0.117 -0.072 0.256 24 L C -0.801 176.166 176.870 0.162 0.000 1.010 24 L CA -1.825 53.090 54.840 0.124 0.000 0.826 24 L CB 3.838 45.920 42.059 0.039 0.000 1.405 24 L HN 0.447 8.796 8.230 0.199 0.000 0.410 25 T N -3.860 110.755 114.554 0.103 0.000 2.788 25 T HA 0.755 5.563 4.350 0.257 -0.303 0.280 25 T C 2.110 176.802 174.700 -0.014 0.000 0.984 25 T CA -1.586 60.589 62.100 0.126 0.000 0.972 25 T CB 1.793 70.705 68.868 0.073 0.000 1.039 25 T HN 0.712 9.437 8.240 0.060 -0.449 0.530 26 T N 2.540 117.070 114.554 -0.040 0.000 2.737 26 T HA -0.348 3.508 4.350 -0.824 0.000 0.269 26 T C 1.593 176.138 174.700 -0.259 0.000 1.040 26 T CA 4.766 66.667 62.100 -0.332 0.000 1.142 26 T CB -0.763 68.028 68.868 -0.128 0.000 0.861 26 T HN 0.454 8.775 8.240 0.136 0.000 0.456 27 I N -0.694 119.799 120.570 -0.130 0.000 2.286 27 I HA -0.393 3.704 4.170 -0.121 0.000 0.245 27 I C 1.572 177.614 176.117 -0.126 0.000 1.104 27 I CA 2.106 63.339 61.300 -0.111 0.000 1.397 27 I CB -1.456 36.507 38.000 -0.062 0.000 1.072 27 I HN -0.007 8.143 8.210 -0.072 0.016 0.417 28 E N 0.075 120.209 120.200 -0.110 0.000 2.106 28 E HA -0.330 3.968 4.350 -0.086 0.000 0.192 28 E C 2.667 179.170 176.600 -0.162 0.000 0.984 28 E CA 2.947 59.285 56.400 -0.103 0.000 0.806 28 E CB -0.244 29.421 29.700 -0.058 0.000 0.750 28 E HN -0.787 7.521 8.360 -0.087 0.000 0.458 29 L N 0.447 121.522 121.223 -0.245 0.000 2.046 29 L HA -0.270 3.881 4.340 -0.315 0.000 0.208 29 L C 1.284 177.923 176.870 -0.386 0.000 1.077 29 L CA 3.053 57.666 54.840 -0.377 0.000 0.747 29 L CB -0.259 41.433 42.059 -0.611 0.000 0.896 29 L HN 0.169 8.254 8.230 -0.242 0.000 0.432 30 L N -0.736 120.288 121.223 -0.331 0.000 2.013 30 L HA -0.569 3.594 4.340 -0.295 0.000 0.212 30 L C 1.855 178.613 176.870 -0.186 0.000 1.073 30 L CA 3.752 58.440 54.840 -0.254 0.000 0.753 30 L CB -0.485 41.462 42.059 -0.185 0.000 0.890 30 L HN 0.365 8.225 8.230 -0.323 0.176 0.432 31 E N -1.922 118.188 120.200 -0.150 0.000 2.118 31 E HA -0.388 3.908 4.350 -0.090 0.000 0.195 31 E C 2.939 179.473 176.600 -0.110 0.000 0.992 31 E CA 3.208 59.543 56.400 -0.108 0.000 0.804 31 E CB -0.558 29.090 29.700 -0.086 0.000 0.741 31 E HN -0.011 8.257 8.360 -0.153 0.000 0.458 32 K N -0.587 119.729 120.400 -0.140 0.000 2.025 32 K HA -0.235 4.030 4.320 -0.091 0.000 0.207 32 K C 2.560 179.079 176.600 -0.135 0.000 1.049 32 K CA 2.974 59.185 56.287 -0.127 0.000 0.933 32 K CB 0.062 32.477 32.500 -0.141 0.000 0.714 32 K HN -0.625 7.432 8.250 -0.167 0.093 0.438 33 L N -0.851 120.249 121.223 -0.205 0.000 1.994 33 L HA -0.360 4.000 4.340 -0.163 -0.117 0.208 33 L C 1.860 178.670 176.870 -0.099 0.000 1.071 33 L CA 3.306 58.031 54.840 -0.192 0.000 0.745 33 L CB -0.158 41.714 42.059 -0.312 0.000 0.892 33 L HN 0.254 8.326 8.230 -0.263 0.000 0.431 34 K N -2.488 117.856 120.400 -0.093 0.000 2.280 34 K HA -0.266 4.037 4.320 -0.027 0.000 0.202 34 K C 2.769 179.350 176.600 -0.030 0.000 1.047 34 K CA 3.080 59.338 56.287 -0.047 0.000 0.942 34 K CB -1.018 31.453 32.500 -0.048 0.000 0.739 34 K HN 0.487 8.663 8.250 -0.123 0.000 0.457 35 G N -0.106 108.669 108.800 -0.042 0.000 2.395 35 G HA2 -0.194 3.928 3.960 -0.021 0.000 0.214 35 G HA3 -0.194 3.745 3.960 -0.034 0.000 0.214 35 G C 1.075 175.967 174.900 -0.013 0.000 1.177 35 G CA 1.725 46.809 45.100 -0.027 0.000 0.794 35 G HN -0.434 7.692 8.290 -0.062 0.127 0.532 36 E N 2.056 122.246 120.200 -0.016 0.000 2.107 36 E HA -0.294 4.060 4.350 0.006 0.000 0.191 36 E C 2.106 178.720 176.600 0.022 0.000 0.982 36 E CA 2.214 58.616 56.400 0.004 0.000 0.809 36 E CB -0.790 28.915 29.700 0.008 0.000 0.756 36 E HN -0.410 7.930 8.360 -0.033 0.000 0.459 37 L N -0.717 120.518 121.223 0.020 0.000 2.093 37 L HA -0.241 4.131 4.340 0.054 0.000 0.208 37 L C 0.566 177.473 176.870 0.062 0.000 1.085 37 L CA 3.103 57.970 54.840 0.044 0.000 0.755 37 L CB 0.074 42.156 42.059 0.040 0.000 0.904 37 L HN 0.389 8.509 8.230 -0.000 0.110 0.435 38 E N -4.527 115.700 120.200 0.044 0.000 2.204 38 E HA -0.295 4.100 4.350 0.076 0.000 0.194 38 E C 1.255 177.883 176.600 0.045 0.000 0.989 38 E CA 2.047 58.476 56.400 0.048 0.000 0.824 38 E CB -0.263 29.449 29.700 0.020 0.000 0.756 38 E HN -0.665 7.710 8.360 0.024 0.000 0.477 39 K N -1.875 118.546 120.400 0.034 0.000 2.062 39 K HA -0.173 4.163 4.320 0.028 0.000 0.205 39 K C 1.061 177.688 176.600 0.046 0.000 1.051 39 K CA 1.348 57.654 56.287 0.032 0.000 0.941 39 K CB 0.319 32.832 32.500 0.022 0.000 0.719 39 K HN -0.817 7.347 8.250 0.027 0.102 0.440 40 I N 0.985 121.587 120.570 0.053 0.000 2.752 40 I HA -0.197 4.003 4.170 0.051 0.000 0.289 40 I C -0.614 175.551 176.117 0.081 0.000 1.197 40 I CA 0.634 61.969 61.300 0.060 0.000 1.432 40 I CB 0.227 38.261 38.000 0.058 0.000 1.359 40 I HN -0.272 7.789 8.210 0.050 0.179 0.571 41 S N 5.783 121.526 115.700 0.072 0.000 2.552 41 S HA -0.142 4.394 4.470 0.110 0.000 0.289 41 S C 1.387 176.063 174.600 0.127 0.000 1.304 41 S CA 0.014 58.271 58.200 0.095 0.000 1.063 41 S CB 0.629 63.869 63.200 0.066 0.000 0.848 41 S HN -0.256 8.088 8.310 0.056 0.000 0.499 42 F N 8.058 128.016 119.950 0.013 0.000 2.451 42 F HA -0.117 4.420 4.527 0.017 0.000 0.299 42 F C -0.371 175.438 175.800 0.015 0.000 1.101 42 F CA 1.345 59.354 58.000 0.014 0.000 1.436 42 F CB 0.247 39.253 39.000 0.010 0.000 1.074 42 F HN 0.658 9.130 8.300 0.287 0.000 0.553 43 S N -3.264 112.484 115.700 0.080 0.000 2.605 43 S HA 0.075 4.525 4.470 -0.033 0.000 0.217 43 S C -0.494 174.092 174.600 -0.023 0.000 0.958 43 S CA 0.712 58.919 58.200 0.012 0.000 0.919 43 S CB 0.296 63.531 63.200 0.058 0.000 0.780 43 S HN -0.651 7.693 8.310 0.137 0.048 0.507 44 D N 0.601 120.985 120.400 -0.027 0.000 2.469 44 D HA 0.071 4.701 4.640 -0.017 0.000 0.240 44 D C -0.081 176.194 176.300 -0.042 0.000 1.087 44 D CA 0.382 54.370 54.000 -0.019 0.000 0.876 44 D CB 1.628 42.434 40.800 0.010 0.000 1.160 44 D HN -0.380 7.767 8.370 -0.020 0.211 0.497 45 L N -1.185 119.990 121.223 -0.080 0.000 2.466 45 L HA 0.359 4.678 4.340 -0.035 0.000 0.257 45 L C -2.049 174.750 176.870 -0.118 0.000 1.189 45 L CA -2.359 52.430 54.840 -0.085 0.000 0.813 45 L CB -1.542 40.462 42.059 -0.091 0.000 1.118 45 L HN -0.708 7.462 8.230 -0.101 0.000 0.471 46 P HA -0.050 4.344 4.420 -0.044 0.000 0.269 46 P C -0.170 177.072 177.300 -0.096 0.000 1.211 46 P CA -0.265 62.803 63.100 -0.053 0.000 0.781 46 P CB 0.688 32.387 31.700 -0.001 0.000 0.877 47 L N 2.013 123.195 121.223 -0.068 0.000 2.156 47 L HA -0.253 4.011 4.340 -0.128 0.000 0.208 47 L C 1.538 178.372 176.870 -0.060 0.000 1.095 47 L CA 2.841 57.633 54.840 -0.079 0.000 0.770 47 L CB -0.253 41.779 42.059 -0.044 0.000 0.914 47 L HN 0.174 8.380 8.230 -0.040 0.000 0.439 48 E N -2.365 117.823 120.200 -0.019 0.000 2.118 48 E HA -0.311 4.024 4.350 -0.026 0.000 0.195 48 E C 2.463 179.053 176.600 -0.018 0.000 0.992 48 E CA 3.045 59.440 56.400 -0.008 0.000 0.804 48 E CB -0.579 29.155 29.700 0.057 0.000 0.741 48 E HN 0.459 8.804 8.360 0.000 0.015 0.458 49 L N -4.252 116.957 121.223 -0.023 0.000 2.291 49 L HA -0.221 4.142 4.340 0.038 0.000 0.214 49 L C 0.921 177.753 176.870 -0.063 0.000 1.120 49 L CA 1.541 56.370 54.840 -0.018 0.000 0.799 49 L CB -0.021 42.019 42.059 -0.032 0.000 0.925 49 L HN -0.779 7.319 8.230 -0.031 0.114 0.446 50 Q N -4.773 114.911 119.800 -0.193 0.000 2.389 50 Q HA -0.172 4.007 4.340 -0.269 0.000 0.204 50 Q C 1.307 177.358 176.000 0.085 0.000 0.944 50 Q CA 1.701 57.391 55.803 -0.188 0.000 0.908 50 Q CB 0.400 28.952 28.738 -0.311 0.000 1.002 50 Q HN -0.823 7.177 8.270 -0.182 0.162 0.493 51 K N -2.806 117.612 120.400 0.031 0.000 2.186 51 K HA -0.128 4.225 4.320 0.055 0.000 0.202 51 K C 0.631 177.264 176.600 0.055 0.000 1.052 51 K CA 0.877 57.188 56.287 0.039 0.000 0.965 51 K CB 0.679 33.178 32.500 -0.001 0.000 0.746 51 K HN -0.636 7.464 8.250 -0.013 0.143 0.457 52 L N -0.371 120.889 121.223 0.061 0.000 2.397 52 L HA -0.117 4.243 4.340 0.033 0.000 0.271 52 L C -0.262 176.679 176.870 0.118 0.000 1.148 52 L CA 0.144 55.023 54.840 0.065 0.000 0.825 52 L CB 0.373 42.462 42.059 0.050 0.000 1.117 52 L HN -0.734 7.431 8.230 0.048 0.094 0.456 53 D N -0.934 119.507 120.400 0.069 0.000 2.422 53 D HA -0.047 4.633 4.640 0.067 0.000 0.218 53 D C 0.015 176.332 176.300 0.028 0.000 1.047 53 D CA 0.508 54.537 54.000 0.048 0.000 0.885 53 D CB 0.944 41.755 40.800 0.018 0.000 1.035 53 D HN 0.201 8.597 8.370 0.044 0.000 0.502 54 S N 1.212 116.931 115.700 0.031 0.000 2.525 54 S HA 0.132 4.605 4.470 0.005 0.000 0.278 54 S C 0.180 174.802 174.600 0.037 0.000 1.234 54 S CA -0.612 57.600 58.200 0.020 0.000 1.058 54 S CB 1.188 64.395 63.200 0.011 0.000 0.983 54 S HN -0.415 7.916 8.310 0.035 0.000 0.495 55 L N 6.639 127.876 121.223 0.024 0.000 1.994 55 L HA -0.041 4.338 4.340 0.066 0.000 0.208 55 L C -0.767 176.116 176.870 0.021 0.000 1.071 55 L CA 3.934 58.794 54.840 0.033 0.000 0.745 55 L CB -1.984 40.083 42.059 0.013 0.000 0.892 55 L HN 0.721 8.956 8.230 0.007 0.000 0.431 56 P HA -0.229 4.176 4.420 -0.026 0.000 0.218 56 P C 1.213 178.516 177.300 0.005 0.000 1.148 56 P CA 2.682 65.776 63.100 -0.010 0.000 0.822 56 P CB -0.980 30.709 31.700 -0.017 0.000 0.784 57 A N -2.689 120.143 122.820 0.020 0.000 1.930 57 A HA -0.204 4.134 4.320 0.031 0.000 0.217 57 A C 2.603 180.225 177.584 0.064 0.000 1.175 57 A CA 2.977 55.035 52.037 0.034 0.000 0.627 57 A CB -0.713 18.302 19.000 0.026 0.000 0.815 57 A HN 0.146 8.201 8.150 0.019 0.107 0.443 58 Q N -0.659 119.182 119.800 0.070 0.000 1.993 58 Q HA -0.409 4.002 4.340 0.117 0.000 0.202 58 Q C 2.542 178.601 176.000 0.098 0.000 0.984 58 Q CA 3.064 58.926 55.803 0.098 0.000 0.837 58 Q CB -0.062 28.737 28.738 0.101 0.000 0.902 58 Q HN -0.510 7.712 8.270 0.060 0.084 0.423 59 A N -1.842 121.003 122.820 0.041 0.000 1.972 59 A HA -0.357 3.964 4.320 0.002 0.000 0.219 59 A C 1.882 179.455 177.584 -0.019 0.000 1.169 59 A CA 3.023 55.052 52.037 -0.013 0.000 0.635 59 A CB -0.702 18.252 19.000 -0.077 0.000 0.810 59 A HN -0.430 7.739 8.150 0.031 0.000 0.446 60 Q N -0.793 119.014 119.800 0.011 0.000 2.124 60 Q HA -0.343 3.977 4.340 -0.035 0.000 0.202 60 Q C 1.873 177.933 176.000 0.100 0.000 0.977 60 Q CA 2.729 58.546 55.803 0.022 0.000 0.850 60 Q CB -0.381 28.375 28.738 0.030 0.000 0.901 60 Q HN 0.265 8.352 8.270 0.018 0.194 0.429 61 H N 0.857 119.947 119.070 0.033 0.000 2.462 61 H HA -0.124 4.466 4.556 0.057 0.000 0.292 61 H C 2.155 177.540 175.328 0.094 0.000 1.049 61 H CA 2.839 58.921 56.048 0.057 0.000 1.334 61 H CB -0.129 29.661 29.762 0.047 0.000 1.404 61 H HN -0.382 7.911 8.280 0.202 0.109 0.544 62 L N -0.449 120.812 121.223 0.064 0.000 2.017 62 L HA -0.397 3.972 4.340 0.048 0.000 0.208 62 L C 2.041 179.052 176.870 0.235 0.000 1.073 62 L CA 3.379 58.297 54.840 0.130 0.000 0.745 62 L CB -0.059 42.140 42.059 0.234 0.000 0.894 62 L HN -0.539 7.655 8.230 0.118 0.106 0.432 63 I N -3.609 117.065 120.570 0.173 0.000 2.394 63 I HA -0.525 3.944 4.170 0.498 0.000 0.251 63 I C 1.974 178.206 176.117 0.192 0.000 1.136 63 I CA 3.051 64.480 61.300 0.216 0.000 1.425 63 I CB -0.283 37.686 38.000 -0.051 0.000 1.079 63 I HN -0.456 7.793 8.210 0.065 0.000 0.425 64 D N -0.329 120.133 120.400 0.104 0.000 2.087 64 D HA -0.191 4.524 4.640 0.125 0.000 0.192 64 D C 0.508 176.837 176.300 0.048 0.000 0.993 64 D CA 2.724 56.780 54.000 0.094 0.000 0.828 64 D CB 1.019 41.900 40.800 0.135 0.000 0.968 64 D HN -0.171 8.044 8.370 0.082 0.204 0.448 65 T N -1.864 112.641 114.554 -0.082 0.000 3.446 65 T HA 0.057 4.404 4.350 -0.005 0.000 0.274 65 T C -1.753 172.849 174.700 -0.163 0.000 0.834 65 T CA 0.088 62.137 62.100 -0.085 0.000 1.479 65 T CB -0.084 68.755 68.868 -0.049 0.000 0.880 65 T HN 0.073 8.082 8.240 -0.209 0.106 0.567 66 S N 4.197 119.856 115.700 -0.068 0.000 2.688 66 S HA 0.427 4.847 4.470 -0.083 0.000 0.275 66 S C -1.234 173.316 174.600 -0.083 0.000 1.175 66 S CA -0.673 57.489 58.200 -0.063 0.000 0.818 66 S CB 2.390 65.572 63.200 -0.031 0.000 1.157 66 S HN -0.248 8.070 8.310 0.013 0.000 0.482 67 C N -0.526 118.694 119.300 -0.134 0.000 2.123 67 C HA 0.213 4.469 4.460 -0.340 0.000 0.304 67 C C -0.603 174.109 174.990 -0.463 0.000 2.981 67 C CA -1.137 57.714 59.018 -0.278 0.000 1.895 67 C CB 0.571 28.196 27.740 -0.192 0.000 2.561 67 C HN 0.002 8.179 8.230 -0.088 0.000 0.336 68 E N 2.451 122.388 120.200 -0.439 0.000 2.250 68 E HA 0.027 3.872 4.350 -0.841 0.000 0.265 68 E C -2.053 174.509 176.600 -0.063 0.000 1.033 68 E CA -0.345 55.802 56.400 -0.421 0.000 0.888 68 E CB 0.631 30.147 29.700 -0.307 0.000 1.151 68 E HN 0.086 8.255 8.360 -0.318 0.000 0.412 69 L N -4.197 117.102 121.223 0.127 0.000 2.359 69 L HA 0.483 4.870 4.340 0.078 0.000 0.256 69 L C -1.970 175.003 176.870 0.172 0.000 1.026 69 L CA -1.084 53.843 54.840 0.146 0.000 0.828 69 L CB 3.139 45.312 42.059 0.189 0.000 1.406 69 L HN -0.083 8.293 8.230 0.244 0.000 0.413 70 D N 0.378 120.859 120.400 0.134 0.000 2.280 70 D HA 0.144 4.915 4.640 0.218 0.000 0.243 70 D C 0.461 176.832 176.300 0.119 0.000 1.129 70 D CA 0.596 54.687 54.000 0.151 0.000 0.848 70 D CB 0.402 41.273 40.800 0.119 0.000 1.107 70 D HN 0.154 8.584 8.370 0.100 0.000 0.471 71 V N 0.167 120.150 119.914 0.115 0.000 3.623 71 V HA 0.133 4.422 4.120 0.075 -0.124 0.271 71 V C 0.163 176.288 176.094 0.051 0.000 1.248 71 V CA -0.533 61.812 62.300 0.074 0.000 1.156 71 V CB -0.162 31.695 31.823 0.057 0.000 0.870 71 V HN -0.390 7.881 8.190 0.136 0.000 0.453 72 G N -0.807 108.027 108.800 0.057 0.000 2.592 72 G HA2 -0.218 3.771 3.960 0.047 0.000 0.684 72 G HA3 -0.218 3.763 3.960 0.034 0.000 0.684 72 G C -1.134 173.782 174.900 0.027 0.000 1.291 72 G CA -0.822 44.303 45.100 0.041 0.000 0.891 72 G HN -0.836 7.434 8.290 0.077 0.066 0.544 73 A N -2.625 120.208 122.820 0.022 0.000 2.945 73 A HA -0.329 3.998 4.320 0.012 0.000 0.263 73 A C 0.846 178.438 177.584 0.012 0.000 1.293 73 A CA 1.493 53.537 52.037 0.011 0.000 0.944 73 A CB -2.336 16.663 19.000 -0.001 0.000 1.093 73 A HN 0.541 8.706 8.150 0.024 0.000 0.786 74 G N -4.535 104.284 108.800 0.032 0.000 2.241 74 G HA2 -0.321 3.678 3.960 0.067 0.000 0.244 74 G HA3 -0.321 3.659 3.960 0.035 0.000 0.244 74 G C -0.161 174.776 174.900 0.062 0.000 0.998 74 G CA -0.154 44.975 45.100 0.049 0.000 0.621 74 G HN 0.323 8.571 8.290 0.040 0.066 0.519 75 K N 1.346 121.743 120.400 -0.006 0.000 2.148 75 K HA 0.678 4.843 4.320 -0.258 0.000 0.239 75 K C -1.738 174.842 176.600 -0.033 0.000 1.018 75 K CA -0.840 55.356 56.287 -0.152 0.000 0.923 75 K CB 1.563 33.936 32.500 -0.211 0.000 1.117 75 K HN -0.613 7.540 8.250 -0.007 0.093 0.477 76 Y N -6.757 113.565 120.300 0.037 0.000 2.677 76 Y HA 0.195 4.857 4.550 0.055 -0.080 0.334 76 Y C -2.636 173.310 175.900 0.077 0.000 1.154 76 Y CA -2.060 56.071 58.100 0.052 0.000 1.070 76 Y CB 2.520 41.002 38.460 0.038 0.000 1.294 76 Y HN -0.005 7.745 8.280 -0.884 0.000 0.475 77 L N 1.080 122.501 121.223 0.331 0.000 2.441 77 L HA 0.559 5.048 4.340 0.249 0.000 0.270 77 L C -2.280 174.838 176.870 0.414 0.000 0.973 77 L CA -1.033 53.997 54.840 0.317 0.000 0.842 77 L CB 3.506 45.727 42.059 0.270 0.000 1.239 77 L HN 0.575 9.016 8.230 0.351 0.000 0.406 78 Q N 4.679 124.704 119.800 0.374 0.000 2.394 78 Q HA 0.567 4.916 4.340 0.014 0.000 0.273 78 Q C -2.772 173.459 176.000 0.384 0.000 1.089 78 Q CA -1.955 53.981 55.803 0.222 0.000 0.812 78 Q CB 3.381 32.171 28.738 0.087 0.000 1.353 78 Q HN 0.089 8.561 8.270 0.337 0.000 0.438 79 W N -2.269 119.120 121.300 0.148 0.000 3.217 79 W HA 0.709 5.585 4.660 0.086 -0.164 0.323 79 W C -2.548 174.122 176.519 0.251 0.000 1.216 79 W CA -1.128 56.303 57.345 0.144 0.000 1.194 79 W CB 2.892 32.419 29.460 0.112 0.000 1.397 79 W HN -0.008 7.896 8.180 -0.461 0.000 0.537 80 Y N -2.788 117.665 120.300 0.255 0.000 2.504 80 Y HA 0.436 5.051 4.550 0.107 0.000 0.344 80 Y C -2.589 173.375 175.900 0.107 0.000 1.023 80 Y CA -1.961 56.214 58.100 0.126 0.000 1.020 80 Y CB 2.526 40.989 38.460 0.006 0.000 1.282 80 Y HN -0.104 8.152 8.280 -0.040 0.000 0.454 81 A N 3.323 126.155 122.820 0.020 0.000 2.274 81 A HA 0.440 4.556 4.320 -0.544 -0.123 0.309 81 A C -0.335 177.182 177.584 -0.113 0.000 1.226 81 A CA -1.401 50.401 52.037 -0.391 0.000 0.853 81 A CB 1.421 19.891 19.000 -0.883 0.000 1.146 81 A HN 0.313 8.541 8.150 0.129 0.000 0.518 82 V N 1.665 121.526 119.914 -0.089 0.000 2.356 82 V HA 0.154 4.323 4.120 0.082 0.000 0.258 82 V C -1.222 174.847 176.094 -0.041 0.000 1.065 82 V CA -0.242 62.073 62.300 0.025 0.000 0.935 82 V CB -1.288 30.602 31.823 0.112 0.000 1.061 82 V HN -0.210 7.887 8.190 -0.155 0.000 0.484 83 R N 7.668 128.143 120.500 -0.042 0.000 2.740 83 R HA 0.262 4.564 4.340 -0.064 0.000 0.282 83 R C -0.448 175.819 176.300 -0.055 0.000 0.969 83 R CA -2.044 54.021 56.100 -0.059 0.000 0.918 83 R CB 1.253 31.513 30.300 -0.066 0.000 1.175 83 R HN -0.093 8.166 8.270 -0.018 0.000 0.464 84 L N 0.557 121.737 121.223 -0.073 0.000 3.291 84 L HA -0.203 4.066 4.340 -0.117 0.000 0.659 84 L C -0.182 176.616 176.870 -0.119 0.000 1.042 84 L CA -0.229 54.551 54.840 -0.100 0.000 1.256 84 L CB -0.489 41.520 42.059 -0.084 0.000 1.596 84 L HN 0.396 8.582 8.230 -0.073 0.000 0.819 85 E N 3.556 123.665 120.200 -0.150 0.000 2.148 85 E HA -0.091 4.196 4.350 -0.105 0.000 0.308 85 E C -0.273 176.138 176.600 -0.315 0.000 1.278 85 E CA -0.581 55.722 56.400 -0.161 0.000 1.368 85 E CB -1.373 28.260 29.700 -0.113 0.000 1.229 85 E HN 0.344 8.615 8.360 -0.148 0.000 0.494 86 K N 0.264 120.497 120.400 -0.279 0.000 2.432 86 K HA -0.069 3.809 4.320 -0.737 0.000 0.196 86 K C -0.046 176.436 176.600 -0.196 0.000 1.038 86 K CA -0.317 55.754 56.287 -0.360 0.000 0.986 86 K CB 0.035 32.430 32.500 -0.174 0.000 0.782 86 K HN -0.180 7.909 8.250 -0.179 0.053 0.485 87 L N 0.944 122.101 121.223 -0.110 0.000 2.261 87 L HA -0.015 4.329 4.340 0.007 0.000 0.289 87 L C -0.483 176.401 176.870 0.023 0.000 1.059 87 L CA -0.394 54.433 54.840 -0.020 0.000 0.816 87 L CB -0.101 41.948 42.059 -0.017 0.000 1.191 87 L HN -0.548 7.557 8.230 -0.119 0.053 0.431 88 E N 4.332 124.587 120.200 0.091 0.000 4.278 88 E HA -0.432 3.987 4.350 0.117 0.000 0.339 88 E C -1.293 175.425 176.600 0.195 0.000 0.624 88 E CA 1.285 57.761 56.400 0.127 0.000 1.405 88 E CB -0.505 29.265 29.700 0.116 0.000 1.797 88 E HN 0.678 9.100 8.360 0.104 0.000 0.400 89 H N -2.325 116.729 119.070 -0.026 0.000 2.882 89 H HA -0.329 4.417 4.556 -0.119 -0.262 0.340 89 H C -1.647 173.579 175.328 -0.170 0.000 1.195 89 H CA 0.800 56.783 56.048 -0.109 0.000 1.152 89 H CB -2.446 27.249 29.762 -0.113 0.000 1.590 89 H HN -0.240 7.904 8.280 0.008 0.141 0.421 90 H N 1.158 120.145 119.070 -0.138 0.000 2.517 90 H HA 0.082 4.598 4.556 -0.066 0.000 0.317 90 H C -0.675 174.535 175.328 -0.197 0.000 1.080 90 H CA -0.415 55.564 56.048 -0.115 0.000 1.301 90 H CB 0.968 30.705 29.762 -0.042 0.000 1.425 90 H HN -0.073 8.221 8.280 0.025 0.000 0.471 91 H N 5.090 124.061 119.070 -0.166 0.000 2.505 91 H HA 0.086 4.607 4.556 -0.058 0.000 0.358 91 H C -0.265 175.039 175.328 -0.040 0.000 1.304 91 H CA -0.714 55.245 56.048 -0.149 0.000 1.393 91 H CB 1.662 31.236 29.762 -0.313 0.000 1.591 91 H HN 0.318 8.416 8.280 -0.305 0.000 0.595 92 H N -1.329 117.853 119.070 0.187 0.000 2.790 92 H HA 0.012 4.692 4.556 0.206 0.000 0.358 92 H C 0.109 175.525 175.328 0.146 0.000 1.103 92 H CA -0.038 56.105 56.048 0.158 0.000 1.426 92 H CB 0.523 30.332 29.762 0.079 0.000 1.424 92 H HN 0.053 8.164 8.280 -0.281 0.000 0.599 93 H N 0.202 119.337 119.070 0.108 0.000 2.290 93 H HA -0.195 4.320 4.556 -0.069 0.000 0.298 93 H C 0.448 175.650 175.328 -0.209 0.000 1.087 93 H CA 1.828 57.837 56.048 -0.066 0.000 1.291 93 H CB 0.407 30.129 29.762 -0.068 0.000 1.369 93 H HN 0.260 8.859 8.280 0.533 0.000 0.492 94 H N 0.000 119.242 119.070 0.287 0.000 2.539 94 H HA 0.000 4.656 4.556 0.167 0.000 0.296 94 H CA 0.000 56.172 56.048 0.207 0.000 1.023 94 H CB 0.000 29.834 29.762 0.120 0.000 1.292 94 H HN 0.000 8.498 8.280 0.364 0.000 0.496