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 2kjb_1_B DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPKE 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 9 N HA 0.000 4.747 4.740 0.011 0.000 0.220 9 N C 0.000 175.516 175.510 0.009 0.000 1.280 9 N CA 0.000 53.056 53.050 0.009 0.000 0.885 9 N CB 0.000 38.492 38.487 0.008 0.000 1.341 10 T N -3.432 111.129 114.554 0.010 0.000 2.691 10 T HA -0.025 4.330 4.350 0.008 0.000 0.273 10 T C -1.369 173.338 174.700 0.011 0.000 2.019 10 T CA -0.365 61.741 62.100 0.009 0.000 0.936 10 T CB 0.646 69.520 68.868 0.009 0.000 2.190 10 T HN -0.170 8.077 8.240 0.012 0.000 0.409 11 D N -1.162 119.243 120.400 0.009 0.000 2.388 11 D HA 0.254 4.900 4.640 0.010 0.000 0.208 11 D C 1.480 177.786 176.300 0.011 0.000 1.035 11 D CA 0.634 54.639 54.000 0.009 0.000 0.875 11 D CB 0.682 41.486 40.800 0.006 0.000 0.984 11 D HN 0.178 8.553 8.370 0.008 0.000 0.508 12 T N 2.230 116.791 114.554 0.012 0.000 2.569 12 T HA -0.434 3.923 4.350 0.011 0.000 0.263 12 T C 1.669 176.382 174.700 0.022 0.000 1.074 12 T CA 3.561 65.670 62.100 0.014 0.000 1.176 12 T CB -0.064 68.812 68.868 0.014 0.000 0.863 12 T HN -0.192 8.055 8.240 0.011 0.000 0.410 13 L N 0.804 122.043 121.223 0.027 0.000 2.012 13 L HA -0.385 3.985 4.340 0.049 0.000 0.210 13 L C 1.616 178.513 176.870 0.045 0.000 1.073 13 L CA 3.430 58.294 54.840 0.040 0.000 0.748 13 L CB -0.120 41.960 42.059 0.035 0.000 0.891 13 L HN -0.164 8.079 8.230 0.023 0.000 0.431 14 E N -3.338 116.882 120.200 0.033 0.000 2.147 14 E HA -0.476 3.897 4.350 0.038 0.000 0.199 14 E C 2.284 178.902 176.600 0.031 0.000 1.005 14 E CA 2.952 59.370 56.400 0.032 0.000 0.810 14 E CB -0.378 29.334 29.700 0.020 0.000 0.736 14 E HN 0.068 8.443 8.360 0.026 0.000 0.460 15 R N -2.181 118.333 120.500 0.022 0.000 2.075 15 R HA -0.322 4.020 4.340 0.003 0.000 0.230 15 R C 2.498 178.800 176.300 0.004 0.000 1.140 15 R CA 3.147 59.252 56.100 0.008 0.000 0.928 15 R CB -0.031 30.269 30.300 -0.000 0.000 0.834 15 R HN -0.533 7.628 8.270 0.021 0.121 0.429 16 V N -2.710 117.218 119.914 0.023 0.000 2.794 16 V HA -0.314 3.765 4.120 -0.069 0.000 0.260 16 V C 1.261 177.432 176.094 0.128 0.000 1.103 16 V CA 3.232 65.554 62.300 0.038 0.000 1.125 16 V CB -1.726 30.174 31.823 0.128 0.000 0.702 16 V HN -0.521 7.688 8.190 0.031 0.000 0.494 17 T N -0.233 114.396 114.554 0.126 0.000 3.054 17 T HA -0.144 4.392 4.350 0.310 0.000 0.259 17 T C 1.761 176.528 174.700 0.112 0.000 1.092 17 T CA 3.845 66.049 62.100 0.173 0.000 1.121 17 T CB -0.267 68.665 68.868 0.107 0.000 0.912 17 T HN -0.851 7.230 8.240 0.080 0.207 0.489 18 E N 2.648 122.869 120.200 0.034 0.000 2.076 18 E HA -0.192 4.173 4.350 0.025 0.000 0.190 18 E C 2.142 178.720 176.600 -0.036 0.000 0.979 18 E CA 2.918 59.321 56.400 0.005 0.000 0.807 18 E CB 0.087 29.781 29.700 -0.010 0.000 0.761 18 E HN 0.245 8.434 8.360 0.020 0.183 0.454 19 I N -1.139 119.346 120.570 -0.142 0.000 2.069 19 I HA -0.572 3.496 4.170 -0.169 0.000 0.237 19 I C 1.840 177.818 176.117 -0.232 0.000 1.053 19 I CA 4.023 65.160 61.300 -0.272 0.000 1.311 19 I CB -0.404 37.274 38.000 -0.538 0.000 1.030 19 I HN -0.803 7.319 8.210 -0.146 0.000 0.398 20 F N -2.569 117.392 119.950 0.018 0.000 2.161 20 F HA -0.381 4.158 4.527 0.020 0.000 0.300 20 F C 2.823 178.634 175.800 0.017 0.000 1.089 20 F CA 2.875 60.886 58.000 0.017 0.000 1.282 20 F CB -0.914 38.094 39.000 0.013 0.000 1.010 20 F HN -0.677 7.256 8.300 -0.612 0.000 0.485 21 K N -0.908 119.599 120.400 0.178 0.000 2.103 21 K HA -0.412 3.975 4.320 0.113 0.000 0.207 21 K C 1.051 177.692 176.600 0.068 0.000 1.048 21 K CA 2.458 58.809 56.287 0.106 0.000 0.930 21 K CB -0.061 32.483 32.500 0.074 0.000 0.716 21 K HN -0.608 7.667 8.250 0.171 0.078 0.444 22 A N -2.912 119.933 122.820 0.042 0.000 1.917 22 A HA -0.210 4.123 4.320 0.022 0.000 0.219 22 A C 0.417 178.028 177.584 0.045 0.000 1.182 22 A CA 1.813 53.866 52.037 0.027 0.000 0.633 22 A CB -0.055 18.948 19.000 0.006 0.000 0.819 22 A HN -0.155 7.906 8.150 0.027 0.104 0.448 23 L N -3.836 117.427 121.223 0.067 0.000 2.516 23 L HA -0.390 3.994 4.340 0.074 0.000 0.288 23 L C 0.223 177.144 176.870 0.084 0.000 1.246 23 L CA 1.021 55.912 54.840 0.084 0.000 0.844 23 L CB 0.362 42.491 42.059 0.116 0.000 1.106 23 L HN -0.764 7.412 8.230 0.074 0.098 0.509 24 G N 0.237 109.094 108.800 0.095 0.000 3.409 24 G HA2 0.094 4.112 3.960 0.097 0.000 0.168 24 G HA3 0.094 4.103 3.960 0.080 0.000 0.168 24 G C -1.440 173.565 174.900 0.174 0.000 1.403 24 G CA -0.349 44.813 45.100 0.104 0.000 1.195 24 G HN -0.090 8.261 8.290 0.102 0.000 0.751 25 D N 1.659 122.151 120.400 0.153 0.000 2.382 25 D HA 0.185 5.060 4.640 0.391 0.000 0.245 25 D C 1.541 178.005 176.300 0.274 0.000 1.120 25 D CA -0.316 53.798 54.000 0.189 0.000 0.890 25 D CB 0.629 41.400 40.800 -0.048 0.000 1.201 25 D HN -0.190 8.234 8.370 0.091 0.000 0.433 26 Y N 1.212 121.524 120.300 0.020 0.000 2.133 26 Y HA -0.374 4.190 4.550 0.024 0.000 0.287 26 Y C 1.286 177.196 175.900 0.016 0.000 1.134 26 Y CA 1.890 60.002 58.100 0.020 0.000 1.133 26 Y CB -0.859 37.611 38.460 0.017 0.000 0.987 26 Y HN 0.315 9.476 8.280 1.468 0.000 0.502 27 N N -0.150 118.467 118.700 -0.139 0.000 2.242 27 N HA -0.442 4.264 4.740 -0.057 0.000 0.193 27 N C 1.846 177.338 175.510 -0.030 0.000 1.000 27 N CA 2.407 55.394 53.050 -0.104 0.000 0.885 27 N CB -1.030 37.345 38.487 -0.188 0.000 0.988 27 N HN -0.013 8.048 8.380 -0.531 0.000 0.444 28 R N 0.409 120.904 120.500 -0.007 0.000 2.094 28 R HA -0.332 4.003 4.340 -0.008 0.000 0.239 28 R C 2.066 178.381 176.300 0.025 0.000 1.137 28 R CA 3.050 59.157 56.100 0.012 0.000 0.943 28 R CB -0.364 29.958 30.300 0.037 0.000 0.850 28 R HN -0.750 7.362 8.270 -0.010 0.153 0.433 29 I N -1.428 119.173 120.570 0.052 0.000 2.194 29 I HA -0.415 3.783 4.170 0.048 0.000 0.246 29 I C 1.701 177.839 176.117 0.034 0.000 1.093 29 I CA 3.997 65.327 61.300 0.051 0.000 1.355 29 I CB -0.264 37.779 38.000 0.071 0.000 1.046 29 I HN 0.187 8.358 8.210 0.075 0.084 0.413 30 R N -1.048 119.469 120.500 0.027 0.000 2.103 30 R HA -0.425 3.926 4.340 0.020 0.000 0.234 30 R C 2.536 178.839 176.300 0.005 0.000 1.132 30 R CA 3.810 59.919 56.100 0.014 0.000 0.925 30 R CB -0.262 30.039 30.300 0.002 0.000 0.842 30 R HN -0.775 7.411 8.270 0.032 0.103 0.430 31 I N -1.520 119.047 120.570 -0.006 0.000 2.194 31 I HA -0.605 3.554 4.170 -0.018 0.000 0.246 31 I C 2.081 178.195 176.117 -0.005 0.000 1.093 31 I CA 3.539 64.829 61.300 -0.017 0.000 1.355 31 I CB -0.509 37.467 38.000 -0.039 0.000 1.046 31 I HN -0.663 7.541 8.210 -0.010 0.000 0.413 32 M N -0.067 119.537 119.600 0.007 0.000 2.106 32 M HA -0.596 3.895 4.480 0.019 0.000 0.259 32 M C 2.019 178.332 176.300 0.022 0.000 1.068 32 M CA 4.399 59.710 55.300 0.019 0.000 1.100 32 M CB -0.297 32.320 32.600 0.028 0.000 1.351 32 M HN -0.226 8.066 8.290 0.008 0.003 0.404 33 E N -0.212 120.000 120.200 0.021 0.000 2.023 33 E HA -0.393 3.972 4.350 0.025 0.000 0.196 33 E C 2.613 179.223 176.600 0.018 0.000 1.003 33 E CA 3.174 59.587 56.400 0.021 0.000 0.809 33 E CB -0.006 29.706 29.700 0.020 0.000 0.755 33 E HN -0.360 7.925 8.360 0.020 0.087 0.449 34 L N -0.710 120.521 121.223 0.013 0.000 2.131 34 L HA -0.286 4.062 4.340 0.014 0.000 0.210 34 L C 2.394 179.274 176.870 0.017 0.000 1.092 34 L CA 2.857 57.705 54.840 0.013 0.000 0.759 34 L CB -0.110 41.954 42.059 0.007 0.000 0.903 34 L HN -0.596 7.640 8.230 0.010 0.000 0.435 35 L N -1.175 120.059 121.223 0.018 0.000 2.093 35 L HA -0.358 4.001 4.340 0.031 0.000 0.208 35 L C 2.203 179.093 176.870 0.033 0.000 1.085 35 L CA 2.846 57.703 54.840 0.028 0.000 0.755 35 L CB -0.997 41.080 42.059 0.030 0.000 0.904 35 L HN 0.380 8.515 8.230 0.013 0.102 0.435 36 S N -2.903 112.814 115.700 0.028 0.000 2.407 36 S HA -0.256 4.232 4.470 0.030 0.000 0.235 36 S C 0.091 174.705 174.600 0.024 0.000 1.036 36 S CA 3.114 61.331 58.200 0.027 0.000 1.013 36 S CB 0.354 63.569 63.200 0.025 0.000 0.820 36 S HN -0.029 8.206 8.310 0.026 0.091 0.476 37 V N -0.198 119.730 119.914 0.023 0.000 2.568 37 V HA 0.061 4.194 4.120 0.021 0.000 0.276 37 V C -1.958 174.150 176.094 0.023 0.000 1.002 37 V CA -0.695 61.618 62.300 0.021 0.000 0.879 37 V CB -0.358 31.476 31.823 0.017 0.000 1.040 37 V HN -0.686 7.382 8.190 0.023 0.135 0.457 38 S N 6.115 121.831 115.700 0.027 0.000 2.516 38 S HA 0.007 4.493 4.470 0.028 0.000 0.282 38 S C -2.513 172.110 174.600 0.039 0.000 0.834 38 S CA 0.380 58.597 58.200 0.030 0.000 1.249 38 S CB 0.473 63.689 63.200 0.027 0.000 1.554 38 S HN 0.082 8.409 8.310 0.028 0.000 0.438 39 E N -0.801 119.425 120.200 0.044 0.000 2.677 39 E HA 0.362 4.750 4.350 0.064 0.000 0.330 39 E C -2.229 174.408 176.600 0.061 0.000 0.933 39 E CA -0.492 55.942 56.400 0.056 0.000 0.797 39 E CB 1.410 31.142 29.700 0.053 0.000 1.326 39 E HN -0.049 8.336 8.360 0.041 0.000 0.404 40 A N 4.432 127.294 122.820 0.071 0.000 2.525 40 A HA 0.418 4.787 4.320 0.082 0.000 0.291 40 A C -1.200 176.427 177.584 0.072 0.000 1.268 40 A CA -1.091 50.995 52.037 0.083 0.000 0.712 40 A CB 2.291 21.355 19.000 0.106 0.000 1.320 40 A HN 0.119 8.313 8.150 0.072 0.000 0.456 41 S N -1.905 113.823 115.700 0.047 0.000 2.633 41 S HA -0.012 4.462 4.470 0.007 0.000 0.257 41 S C 1.851 176.464 174.600 0.021 0.000 1.265 41 S CA -1.942 56.248 58.200 -0.017 0.000 0.980 41 S CB 1.125 64.191 63.200 -0.223 0.000 1.017 41 S HN 0.135 8.496 8.310 0.084 0.000 0.577 42 V N 0.677 120.599 119.914 0.013 0.000 2.346 42 V HA -0.196 3.904 4.120 -0.033 0.000 0.244 42 V C 1.370 177.461 176.094 -0.005 0.000 1.037 42 V CA 2.553 64.858 62.300 0.008 0.000 1.029 42 V CB -0.297 31.560 31.823 0.055 0.000 0.663 42 V HN 0.324 8.510 8.190 -0.005 0.000 0.454 43 G N -3.099 105.699 108.800 -0.002 0.000 2.425 43 G HA2 -0.224 3.749 3.960 0.022 0.000 0.213 43 G HA3 -0.224 3.738 3.960 0.003 0.000 0.213 43 G C 0.759 175.742 174.900 0.138 0.000 1.201 43 G CA 1.820 46.939 45.100 0.031 0.000 0.799 43 G HN -0.440 7.828 8.290 -0.037 0.000 0.534 44 H N 1.913 120.982 119.070 -0.002 0.000 2.266 44 H HA -0.393 4.192 4.556 0.047 0.000 0.286 44 H C 2.139 177.492 175.328 0.042 0.000 1.102 44 H CA 2.722 58.788 56.048 0.029 0.000 1.182 44 H CB -0.481 29.293 29.762 0.020 0.000 1.345 44 H HN -0.444 7.901 8.280 0.109 0.000 0.485 45 I N -2.114 118.551 120.570 0.160 0.000 2.185 45 I HA -0.506 3.702 4.170 0.063 0.000 0.246 45 I C 1.489 177.637 176.117 0.052 0.000 1.088 45 I CA 3.518 64.859 61.300 0.069 0.000 1.347 45 I CB -0.185 37.824 38.000 0.015 0.000 1.041 45 I HN -0.578 7.733 8.210 0.167 0.000 0.415 46 S N -0.072 115.667 115.700 0.064 0.000 2.336 46 S HA -0.383 4.103 4.470 0.025 0.000 0.214 46 S C 2.018 176.685 174.600 0.112 0.000 1.032 46 S CA 3.306 61.543 58.200 0.062 0.000 1.001 46 S CB -0.644 62.591 63.200 0.058 0.000 0.953 46 S HN 0.027 8.259 8.310 0.071 0.121 0.430 47 H N 4.021 123.098 119.070 0.012 0.000 2.268 47 H HA -0.482 4.072 4.556 -0.004 0.000 0.288 47 H C 2.611 177.926 175.328 -0.021 0.000 1.088 47 H CA 3.406 59.452 56.048 -0.002 0.000 1.182 47 H CB 0.062 29.828 29.762 0.007 0.000 1.348 47 H HN -0.221 8.209 8.280 0.249 0.000 0.499 48 Q N -1.326 118.513 119.800 0.064 0.000 1.967 48 Q HA -0.341 3.964 4.340 -0.058 0.000 0.210 48 Q C 2.835 178.816 176.000 -0.032 0.000 1.005 48 Q CA 2.908 58.698 55.803 -0.020 0.000 0.862 48 Q CB 0.016 28.746 28.738 -0.012 0.000 0.939 48 Q HN -0.284 8.063 8.270 0.128 0.000 0.417 49 L N -2.561 118.657 121.223 -0.009 0.000 2.879 49 L HA -0.256 4.071 4.340 -0.022 0.000 0.254 49 L C -1.268 175.584 176.870 -0.030 0.000 1.157 49 L CA 0.247 55.076 54.840 -0.018 0.000 0.886 49 L CB -1.494 40.559 42.059 -0.011 0.000 1.076 49 L HN -0.450 7.786 8.230 0.009 0.000 0.446 50 N N -3.018 115.653 118.700 -0.049 0.000 2.669 50 N HA -0.431 4.335 4.740 -0.106 -0.089 0.266 50 N C -1.482 174.004 175.510 -0.039 0.000 1.024 50 N CA 1.364 54.373 53.050 -0.067 0.000 0.766 50 N CB -1.720 36.727 38.487 -0.067 0.000 0.898 50 N HN 0.077 8.116 8.380 -0.057 0.308 0.548 51 L N -1.977 119.239 121.223 -0.012 0.000 2.370 51 L HA 0.312 4.639 4.340 -0.022 0.000 0.266 51 L C -0.618 176.265 176.870 0.022 0.000 1.002 51 L CA -1.431 53.406 54.840 -0.005 0.000 0.818 51 L CB 3.680 45.733 42.059 -0.010 0.000 1.325 51 L HN -0.327 7.805 8.230 0.007 0.102 0.418 52 S N 1.322 117.027 115.700 0.008 0.000 2.405 52 S HA 0.088 4.583 4.470 0.041 0.000 0.291 52 S C 1.153 175.761 174.600 0.012 0.000 1.137 52 S CA -0.961 57.250 58.200 0.018 0.000 1.061 52 S CB -0.127 63.073 63.200 0.001 0.000 1.001 52 S HN 0.371 8.676 8.310 -0.010 0.000 0.507 53 Q N 8.555 128.370 119.800 0.026 0.000 2.325 53 Q HA -0.431 3.913 4.340 0.006 0.000 0.211 53 Q C 1.767 177.758 176.000 -0.015 0.000 0.988 53 Q CA 2.658 58.465 55.803 0.007 0.000 0.887 53 Q CB -0.548 28.192 28.738 0.003 0.000 0.915 53 Q HN 0.823 9.125 8.270 0.053 0.000 0.440 54 S N -0.238 115.448 115.700 -0.022 0.000 2.383 54 S HA -0.273 4.152 4.470 -0.075 0.000 0.229 54 S C 1.836 176.398 174.600 -0.063 0.000 1.030 54 S CA 3.072 61.239 58.200 -0.055 0.000 1.002 54 S CB -0.200 62.972 63.200 -0.047 0.000 0.829 54 S HN -0.447 7.789 8.310 -0.010 0.068 0.467 55 N N 0.192 118.882 118.700 -0.017 0.000 2.245 55 N HA -0.045 4.730 4.740 0.058 0.000 0.185 55 N C 1.825 177.365 175.510 0.050 0.000 1.036 55 N CA 1.897 54.964 53.050 0.028 0.000 0.857 55 N CB 0.196 38.692 38.487 0.014 0.000 1.015 55 N HN -0.017 8.242 8.380 -0.013 0.113 0.436 56 V N 1.143 121.064 119.914 0.011 0.000 2.248 56 V HA -0.608 3.499 4.120 -0.021 0.000 0.254 56 V C 1.452 177.560 176.094 0.023 0.000 1.050 56 V CA 4.423 66.719 62.300 -0.006 0.000 1.063 56 V CB -0.492 31.315 31.823 -0.026 0.000 0.688 56 V HN -0.645 7.545 8.190 -0.001 0.000 0.474 57 S N -1.928 113.788 115.700 0.027 0.000 2.408 57 S HA -0.528 3.984 4.470 0.070 0.000 0.241 57 S C 2.172 176.863 174.600 0.153 0.000 1.080 57 S CA 3.367 61.608 58.200 0.069 0.000 1.109 57 S CB -0.146 63.079 63.200 0.041 0.000 0.966 57 S HN -0.433 7.882 8.310 0.007 0.000 0.449 58 H N 0.750 119.825 119.070 0.009 0.000 2.293 58 H HA -0.177 4.390 4.556 0.019 0.000 0.300 58 H C 2.057 177.393 175.328 0.014 0.000 1.082 58 H CA 2.059 58.115 56.048 0.013 0.000 1.308 58 H CB -0.142 29.624 29.762 0.006 0.000 1.375 58 H HN -0.208 8.078 8.280 0.156 0.087 0.495 59 Q N -1.509 118.361 119.800 0.116 0.000 1.858 59 Q HA -0.423 3.931 4.340 0.023 0.000 0.240 59 Q C 2.430 178.453 176.000 0.038 0.000 1.014 59 Q CA 3.093 58.920 55.803 0.040 0.000 0.884 59 Q CB 0.008 28.753 28.738 0.012 0.000 0.957 59 Q HN -0.130 8.037 8.270 0.135 0.183 0.419 60 L N -2.221 119.020 121.223 0.030 0.000 2.125 60 L HA -0.609 3.776 4.340 0.074 0.000 0.234 60 L C 1.924 178.869 176.870 0.125 0.000 1.110 60 L CA 2.667 57.561 54.840 0.089 0.000 0.832 60 L CB -0.986 41.154 42.059 0.135 0.000 0.922 60 L HN -0.418 7.806 8.230 -0.011 0.000 0.449 61 K N -1.899 118.566 120.400 0.109 0.000 1.986 61 K HA -0.486 3.887 4.320 0.089 0.000 0.230 61 K C 2.104 178.725 176.600 0.034 0.000 1.048 61 K CA 3.093 59.422 56.287 0.070 0.000 1.008 61 K CB -0.400 32.123 32.500 0.039 0.000 0.737 61 K HN -0.896 7.428 8.250 0.117 -0.004 0.447 62 L N -1.512 119.707 121.223 -0.006 0.000 1.981 62 L HA -0.428 3.896 4.340 -0.028 0.000 0.237 62 L C 2.328 179.209 176.870 0.018 0.000 1.095 62 L CA 3.354 58.187 54.840 -0.013 0.000 0.820 62 L CB -0.340 41.704 42.059 -0.025 0.000 0.914 62 L HN -0.525 7.686 8.230 -0.033 0.000 0.442 63 L N -2.583 118.660 121.223 0.032 0.000 2.077 63 L HA -0.613 3.752 4.340 0.041 0.000 0.231 63 L C 2.535 179.446 176.870 0.068 0.000 1.100 63 L CA 3.626 58.496 54.840 0.050 0.000 0.819 63 L CB -0.791 41.305 42.059 0.061 0.000 0.913 63 L HN -0.066 8.179 8.230 0.026 0.000 0.446 64 K N -1.164 119.288 120.400 0.088 0.000 2.089 64 K HA -0.371 4.176 4.320 0.112 -0.160 0.210 64 K C 2.650 179.287 176.600 0.061 0.000 1.048 64 K CA 2.896 59.239 56.287 0.094 0.000 0.926 64 K CB -0.222 32.339 32.500 0.102 0.000 0.714 64 K HN 0.423 8.741 8.250 0.098 -0.009 0.448 65 S N -0.890 114.824 115.700 0.024 0.000 2.561 65 S HA -0.109 4.334 4.470 -0.045 0.000 0.225 65 S C 0.809 175.382 174.600 -0.046 0.000 0.977 65 S CA 2.110 60.295 58.200 -0.025 0.000 0.926 65 S CB 0.044 63.227 63.200 -0.028 0.000 0.769 65 S HN 0.463 8.660 8.310 0.029 0.130 0.533 66 V N -1.009 118.908 119.914 0.006 0.000 3.590 66 V HA -0.008 4.102 4.120 -0.018 0.000 0.265 66 V C -0.536 175.622 176.094 0.106 0.000 1.239 66 V CA 0.006 62.317 62.300 0.018 0.000 1.117 66 V CB 0.836 32.675 31.823 0.027 0.000 0.818 66 V HN -0.184 7.786 8.190 0.032 0.239 0.451 67 H N -4.450 114.619 119.070 -0.002 0.000 3.433 67 H HA -0.204 4.350 4.556 -0.003 0.000 0.197 67 H C -0.236 175.091 175.328 -0.002 0.000 1.059 67 H CA 0.726 56.771 56.048 -0.005 0.000 1.185 67 H CB -1.661 28.093 29.762 -0.014 0.000 1.106 67 H HN -0.556 7.639 8.280 0.132 0.164 0.329 68 L N -3.534 117.759 121.223 0.117 0.000 2.049 68 L HA -0.184 4.179 4.340 0.037 0.000 0.203 68 L C -0.423 176.481 176.870 0.057 0.000 1.074 68 L CA 2.451 57.327 54.840 0.060 0.000 0.749 68 L CB 0.835 42.924 42.059 0.049 0.000 0.907 68 L HN -0.717 7.519 8.230 0.117 0.064 0.439 69 V N -7.098 112.866 119.914 0.082 0.000 2.966 69 V HA 0.257 4.424 4.120 0.077 0.000 0.317 69 V C -1.290 174.855 176.094 0.085 0.000 1.070 69 V CA -1.873 60.484 62.300 0.095 0.000 1.008 69 V CB 1.188 33.096 31.823 0.143 0.000 1.070 69 V HN -0.922 7.324 8.190 0.094 0.000 0.457 70 K N 1.160 121.601 120.400 0.068 0.000 2.468 70 K HA 0.335 4.668 4.320 0.023 0.000 0.252 70 K C -1.998 174.578 176.600 -0.040 0.000 0.932 70 K CA -1.061 55.237 56.287 0.018 0.000 0.794 70 K CB 3.880 36.379 32.500 -0.002 0.000 1.241 70 K HN -0.217 8.085 8.250 0.086 0.000 0.428 71 A N 2.583 125.324 122.820 -0.131 0.000 2.294 71 A HA 0.132 4.216 4.320 -0.392 0.000 0.330 71 A C -1.195 176.280 177.584 -0.182 0.000 1.133 71 A CA -1.231 50.625 52.037 -0.302 0.000 0.836 71 A CB 1.457 20.180 19.000 -0.462 0.000 1.190 71 A HN 0.201 8.296 8.150 -0.090 0.000 0.492 72 K N 0.713 121.001 120.400 -0.187 0.000 2.513 72 K HA 0.240 4.507 4.320 -0.087 0.000 0.251 72 K C -1.278 175.264 176.600 -0.096 0.000 0.939 72 K CA -0.521 55.704 56.287 -0.104 0.000 0.793 72 K CB 3.008 35.471 32.500 -0.061 0.000 1.241 72 K HN -0.061 8.032 8.250 -0.262 0.000 0.431 73 R N 3.421 123.879 120.500 -0.071 0.000 2.428 73 R HA 0.182 4.485 4.340 -0.062 0.000 0.294 73 R C 0.005 176.284 176.300 -0.035 0.000 1.000 73 R CA -0.373 55.695 56.100 -0.055 0.000 0.960 73 R CB 1.213 31.484 30.300 -0.048 0.000 1.076 73 R HN 0.385 8.617 8.270 -0.063 0.000 0.475 74 Q N 3.175 122.958 119.800 -0.027 0.000 3.025 74 Q HA 0.087 4.417 4.340 -0.017 0.000 0.216 74 Q C 0.266 176.257 176.000 -0.015 0.000 0.828 74 Q CA -0.002 55.791 55.803 -0.018 0.000 0.806 74 Q CB 0.925 29.655 28.738 -0.013 0.000 1.423 74 Q HN 0.527 8.780 8.270 -0.029 0.000 0.455 75 G N 6.013 114.804 108.800 -0.014 0.000 4.526 75 G HA2 -0.341 3.612 3.960 -0.011 0.000 0.217 75 G HA3 -0.341 3.612 3.960 -0.011 0.000 0.217 75 G C -1.171 173.721 174.900 -0.014 0.000 1.428 75 G CA 0.824 45.917 45.100 -0.012 0.000 0.928 75 G HN 0.366 8.647 8.290 -0.015 0.000 0.639 76 Q N 0.431 120.222 119.800 -0.016 0.000 1.747 76 Q HA 0.118 4.449 4.340 -0.016 0.000 0.147 76 Q C -0.135 175.854 176.000 -0.018 0.000 0.477 76 Q CA -0.485 55.308 55.803 -0.017 0.000 0.771 76 Q CB 1.015 29.744 28.738 -0.016 0.000 0.893 76 Q HN 0.056 8.265 8.270 -0.015 0.052 0.252 77 S N 1.421 117.111 115.700 -0.017 0.000 2.559 77 S HA -0.132 4.333 4.470 -0.009 0.000 0.282 77 S C -0.674 173.919 174.600 -0.011 0.000 1.336 77 S CA 0.410 58.603 58.200 -0.012 0.000 1.037 77 S CB 0.540 63.730 63.200 -0.017 0.000 0.853 77 S HN 0.007 8.306 8.310 -0.019 0.000 0.523 78 M N 2.643 122.241 119.600 -0.003 0.000 2.205 78 M HA 0.340 4.900 4.480 -0.065 -0.119 0.344 78 M C -0.437 175.865 176.300 0.005 0.000 1.085 78 M CA -0.632 54.638 55.300 -0.050 0.000 1.001 78 M CB 2.039 34.561 32.600 -0.130 0.000 1.626 78 M HN 0.033 8.336 8.290 0.022 0.000 0.442 79 I N 3.972 124.530 120.570 -0.019 0.000 2.330 79 I HA 0.269 4.574 4.170 0.224 0.000 0.289 79 I C -0.382 175.766 176.117 0.053 0.000 1.001 79 I CA -0.938 60.416 61.300 0.091 0.000 1.193 79 I CB 0.852 38.888 38.000 0.060 0.000 1.345 79 I HN 0.038 8.213 8.210 -0.058 0.000 0.461 80 Y N 7.539 127.845 120.300 0.010 0.000 2.219 80 Y HA -0.007 4.654 4.550 0.013 -0.104 0.375 80 Y C 0.534 176.442 175.900 0.013 0.000 1.333 80 Y CA 0.322 58.429 58.100 0.013 0.000 1.799 80 Y CB 1.147 39.617 38.460 0.017 0.000 1.611 80 Y HN 0.236 9.025 8.280 0.848 0.000 0.635 81 S N -4.846 110.969 115.700 0.193 0.000 2.884 81 S HA 0.044 4.577 4.470 0.105 0.000 0.274 81 S C -1.658 172.987 174.600 0.076 0.000 0.782 81 S CA -0.016 58.247 58.200 0.106 0.000 0.854 81 S CB 1.070 64.310 63.200 0.067 0.000 1.076 81 S HN -0.085 8.370 8.310 0.243 0.000 0.525 82 L N 4.444 125.703 121.223 0.060 0.000 2.453 82 L HA 0.156 4.525 4.340 0.048 0.000 0.261 82 L C -0.028 176.859 176.870 0.028 0.000 1.179 82 L CA 0.864 55.731 54.840 0.044 0.000 0.813 82 L CB 0.235 42.319 42.059 0.042 0.000 1.110 82 L HN 0.543 8.808 8.230 0.059 0.000 0.466 83 D N -0.691 119.719 120.400 0.017 0.000 2.498 83 D HA 0.056 4.702 4.640 0.010 0.000 0.223 83 D C -0.326 175.984 176.300 0.016 0.000 1.125 83 D CA 0.206 54.210 54.000 0.007 0.000 0.835 83 D CB 1.392 42.184 40.800 -0.014 0.000 1.086 83 D HN 0.206 8.585 8.370 0.016 0.000 0.510 84 D N 0.573 120.988 120.400 0.026 0.000 2.477 84 D HA 0.382 5.068 4.640 0.077 0.000 0.239 84 D C 0.266 176.619 176.300 0.088 0.000 1.102 84 D CA -0.857 53.179 54.000 0.061 0.000 0.901 84 D CB -1.008 39.813 40.800 0.035 0.000 1.026 84 D HN -0.056 8.327 8.370 0.022 0.000 0.515 85 I N -0.330 120.284 120.570 0.074 0.000 2.623 85 I HA -0.471 3.714 4.170 0.024 0.000 0.261 85 I C 0.260 176.388 176.117 0.019 0.000 1.204 85 I CA 2.362 63.679 61.300 0.028 0.000 1.444 85 I CB -0.489 37.504 38.000 -0.012 0.000 1.094 85 I HN 0.235 8.488 8.210 0.072 0.000 0.451 86 H N 1.481 120.547 119.070 -0.007 0.000 2.265 86 H HA -0.289 4.263 4.556 -0.005 0.000 0.293 86 H C 2.891 178.218 175.328 -0.002 0.000 1.089 86 H CA 4.792 60.836 56.048 -0.006 0.000 1.244 86 H CB -0.167 29.588 29.762 -0.011 0.000 1.355 86 H HN -0.074 8.303 8.280 0.264 0.062 0.485 87 V N -0.806 119.190 119.914 0.136 0.000 2.332 87 V HA -0.548 3.615 4.120 0.072 0.000 0.248 87 V C 1.324 177.447 176.094 0.049 0.000 1.055 87 V CA 4.194 66.538 62.300 0.073 0.000 1.038 87 V CB -0.398 31.456 31.823 0.052 0.000 0.651 87 V HN -0.484 7.801 8.190 0.157 0.000 0.450 88 A N -1.068 121.776 122.820 0.039 0.000 1.873 88 A HA -0.357 3.981 4.320 0.030 0.000 0.218 88 A C 2.124 179.717 177.584 0.015 0.000 1.193 88 A CA 3.202 55.254 52.037 0.025 0.000 0.629 88 A CB -0.688 18.322 19.000 0.016 0.000 0.826 88 A HN -0.490 7.602 8.150 0.047 0.086 0.447 89 T N -1.739 112.810 114.554 -0.007 0.000 2.777 89 T HA -0.373 3.968 4.350 -0.014 0.000 0.266 89 T C 1.906 176.608 174.700 0.002 0.000 1.040 89 T CA 3.478 65.566 62.100 -0.021 0.000 1.141 89 T CB -0.302 68.523 68.868 -0.072 0.000 0.868 89 T HN -0.062 8.167 8.240 -0.018 0.000 0.444 90 M N 3.722 123.333 119.600 0.018 0.000 2.106 90 M HA -0.432 4.070 4.480 0.037 0.000 0.259 90 M C 2.080 178.410 176.300 0.050 0.000 1.068 90 M CA 4.304 59.628 55.300 0.041 0.000 1.100 90 M CB -0.148 32.487 32.600 0.058 0.000 1.351 90 M HN 0.309 8.503 8.290 0.019 0.106 0.404 91 L N -1.550 119.702 121.223 0.048 0.000 2.046 91 L HA -0.409 3.968 4.340 0.062 0.000 0.208 91 L C 1.442 178.350 176.870 0.062 0.000 1.077 91 L CA 3.680 58.553 54.840 0.055 0.000 0.747 91 L CB -0.341 41.747 42.059 0.049 0.000 0.896 91 L HN 0.250 8.502 8.230 0.043 0.003 0.432 92 K N -1.141 119.292 120.400 0.055 0.000 2.057 92 K HA -0.472 3.895 4.320 0.078 0.000 0.207 92 K C 2.335 178.996 176.600 0.102 0.000 1.049 92 K CA 3.601 59.931 56.287 0.072 0.000 0.931 92 K CB -0.328 32.203 32.500 0.052 0.000 0.714 92 K HN -0.653 7.545 8.250 0.042 0.077 0.440 93 Q N -1.518 118.324 119.800 0.069 0.000 2.124 93 Q HA -0.369 4.003 4.340 0.053 0.000 0.202 93 Q C 2.438 178.518 176.000 0.134 0.000 0.977 93 Q CA 3.255 59.102 55.803 0.073 0.000 0.850 93 Q CB -0.068 28.692 28.738 0.037 0.000 0.901 93 Q HN 0.028 8.325 8.270 0.046 0.000 0.429 94 A N -0.693 122.197 122.820 0.117 0.000 1.930 94 A HA -0.272 4.135 4.320 0.145 0.000 0.217 94 A C 2.051 179.713 177.584 0.131 0.000 1.175 94 A CA 3.014 55.126 52.037 0.125 0.000 0.627 94 A CB -0.402 18.654 19.000 0.095 0.000 0.815 94 A HN -0.479 7.632 8.150 0.093 0.094 0.443 95 I N -2.712 117.926 120.570 0.113 0.000 2.500 95 I HA -0.492 3.720 4.170 0.070 0.000 0.252 95 I C 1.458 177.627 176.117 0.087 0.000 1.142 95 I CA 3.436 64.787 61.300 0.085 0.000 1.451 95 I CB -0.169 37.867 38.000 0.060 0.000 1.093 95 I HN -0.397 7.794 8.210 0.106 0.082 0.430 96 H N -1.114 117.980 119.070 0.040 0.000 2.421 96 H HA -0.317 4.240 4.556 0.002 0.000 0.298 96 H C 1.559 176.911 175.328 0.040 0.000 1.087 96 H CA 3.606 59.661 56.048 0.012 0.000 1.330 96 H CB 0.428 30.174 29.762 -0.027 0.000 1.388 96 H HN 0.123 8.348 8.280 0.224 0.190 0.526 97 H N -2.521 116.630 119.070 0.134 0.000 2.563 97 H HA -0.028 4.590 4.556 0.104 0.000 0.264 97 H C -0.190 175.163 175.328 0.042 0.000 0.957 97 H CA -0.421 55.682 56.048 0.092 0.000 1.173 97 H CB 1.075 30.893 29.762 0.093 0.000 1.420 97 H HN -0.738 7.696 8.280 0.292 0.021 0.551 98 A N -1.057 121.856 122.820 0.156 0.000 1.920 98 A HA -0.372 3.988 4.320 0.066 0.000 0.229 98 A C -0.350 177.266 177.584 0.054 0.000 1.516 98 A CA 2.517 54.597 52.037 0.072 0.000 0.714 98 A CB -0.123 18.895 19.000 0.030 0.000 0.845 98 A HN -0.552 7.501 8.150 0.150 0.187 0.493 99 N N -1.331 117.388 118.700 0.031 0.000 2.479 99 N HA 0.176 4.927 4.740 0.019 0.000 0.261 99 N C -1.003 174.474 175.510 -0.055 0.000 0.979 99 N CA -1.469 51.564 53.050 -0.029 0.000 0.930 99 N CB 1.401 39.823 38.487 -0.109 0.000 1.172 99 N HN -0.112 8.284 8.380 0.018 -0.006 0.499 100 H N 4.967 124.092 119.070 0.092 0.000 2.261 100 H HA -0.188 4.528 4.556 0.267 0.000 0.403 100 H C -0.757 174.642 175.328 0.119 0.000 2.378 100 H CA 0.430 56.561 56.048 0.138 0.000 1.352 100 H CB -1.310 28.487 29.762 0.059 0.000 1.510 100 H HN 0.244 8.652 8.280 0.213 0.000 0.444 101 P HA -0.088 4.342 4.420 0.017 0.000 0.203 101 P C -0.765 176.518 177.300 -0.029 0.000 1.211 101 P CA 1.643 64.809 63.100 0.111 0.000 0.913 101 P CB 0.702 32.536 31.700 0.223 0.000 0.745 102 K N -6.110 114.485 120.400 0.326 0.000 2.706 102 K HA 0.093 4.551 4.320 0.230 0.000 0.179 102 K C -1.176 175.664 176.600 0.401 0.000 1.768 102 K CA 0.275 56.752 56.287 0.318 0.000 1.281 102 K CB 1.856 34.424 32.500 0.113 0.000 1.819 102 K HN -0.045 8.489 8.250 0.472 0.000 0.602 103 E N 0.000 120.330 120.200 0.217 0.000 2.725 103 E HA 0.000 4.371 4.350 0.035 0.000 0.291 103 E CA 0.000 56.427 56.400 0.046 0.000 0.976 103 E CB 0.000 29.724 29.700 0.040 0.000 0.812 103 E HN 0.000 8.495 8.360 0.225 0.000 0.440