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 2kz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH MAKPTARGEA GSRDERRALA MKIPFPTDKI VNLPVDDFNE DATA SEQUENCE LLARYPLTES QLALVRDIRR RGKNKVAAQN YRKRKLETIV Q 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 4.441 4.480 -0.064 0.000 0.227 1 M C 0.000 176.148 176.300 -0.254 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.509 32.600 -0.152 0.000 1.302 2 G N 0.523 109.226 108.800 -0.162 0.000 2.624 2 G HA2 -0.093 3.868 3.960 0.002 0.000 0.292 2 G HA3 -0.093 3.851 3.960 -0.027 0.000 0.292 2 G C -0.124 174.711 174.900 -0.109 0.000 0.777 2 G CA 0.471 45.526 45.100 -0.074 0.000 1.883 2 G HN 0.329 8.546 8.290 -0.122 0.000 0.505 3 H N 6.711 125.832 119.070 0.085 0.000 2.966 3 H HA -0.133 4.480 4.556 0.094 0.000 0.217 3 H C -0.691 174.709 175.328 0.120 0.000 1.906 3 H CA -1.361 54.745 56.048 0.096 0.000 1.351 3 H CB -1.815 27.994 29.762 0.079 0.000 1.722 3 H HN -0.149 8.118 8.280 0.020 0.025 0.562 4 H N 3.140 122.256 119.070 0.078 0.000 3.138 4 H HA -0.201 4.305 4.556 -0.084 0.000 0.275 4 H C -0.014 175.334 175.328 0.034 0.000 0.997 4 H CA -0.261 55.777 56.048 -0.017 0.000 1.460 4 H CB 0.278 30.010 29.762 -0.050 0.000 1.524 4 H HN -0.567 7.792 8.280 0.219 0.051 0.532 5 H N 4.831 123.818 119.070 -0.139 0.000 3.145 5 H HA -0.002 4.560 4.556 0.011 0.000 0.263 5 H C -0.477 174.816 175.328 -0.058 0.000 1.057 5 H CA -0.558 55.436 56.048 -0.089 0.000 1.477 5 H CB -1.049 28.638 29.762 -0.126 0.000 1.529 5 H HN 0.416 8.364 8.280 -0.555 0.000 0.508 6 H N 4.478 123.628 119.070 0.133 0.000 2.679 6 H HA 0.117 4.804 4.556 0.218 0.000 0.369 6 H C -0.912 174.534 175.328 0.197 0.000 1.178 6 H CA -0.538 55.613 56.048 0.171 0.000 1.419 6 H CB 1.015 30.858 29.762 0.136 0.000 1.458 6 H HN -0.037 8.395 8.280 0.254 0.000 0.605 7 H N 2.548 121.716 119.070 0.163 0.000 2.679 7 H HA 0.218 4.787 4.556 0.023 0.000 0.360 7 H C -1.170 174.258 175.328 0.166 0.000 1.105 7 H CA -0.050 56.054 56.048 0.094 0.000 1.196 7 H CB 1.863 31.662 29.762 0.061 0.000 1.636 7 H HN 0.069 8.577 8.280 0.379 0.000 0.531 8 H N 4.509 123.400 119.070 -0.299 0.000 2.856 8 H HA 0.242 4.788 4.556 -0.017 0.000 0.355 8 H C -1.217 173.877 175.328 -0.390 0.000 1.079 8 H CA -0.122 55.812 56.048 -0.190 0.000 1.240 8 H CB 1.614 31.298 29.762 -0.129 0.000 1.701 8 H HN 0.185 8.125 8.280 -0.567 0.000 0.527 9 S N 4.401 119.670 115.700 -0.718 0.000 2.586 9 S HA 0.129 4.347 4.470 -0.421 0.000 0.274 9 S C -0.868 173.303 174.600 -0.716 0.000 1.281 9 S CA -0.123 57.751 58.200 -0.543 0.000 1.035 9 S CB 1.230 64.299 63.200 -0.219 0.000 0.962 9 S HN 0.102 8.039 8.310 -0.621 0.000 0.512 10 H N 1.094 120.054 119.070 -0.183 0.000 2.463 10 H HA 0.146 4.652 4.556 -0.083 0.000 0.332 10 H C -0.416 174.882 175.328 -0.051 0.000 1.127 10 H CA -0.122 55.874 56.048 -0.087 0.000 1.238 10 H CB 1.274 31.022 29.762 -0.023 0.000 1.478 10 H HN 0.105 8.287 8.280 -0.163 0.000 0.499 11 M N 2.844 122.509 119.600 0.109 0.000 2.727 11 M HA 0.351 4.860 4.480 0.048 0.000 0.300 11 M C -1.370 174.966 176.300 0.060 0.000 1.246 11 M CA -0.480 54.856 55.300 0.061 0.000 0.835 11 M CB 2.435 35.058 32.600 0.037 0.000 1.755 11 M HN 0.356 8.736 8.290 0.149 0.000 0.473 12 A N 1.283 124.127 122.820 0.039 0.000 2.604 12 A HA 0.561 4.901 4.320 0.033 0.000 0.285 12 A C -1.962 175.635 177.584 0.022 0.000 1.095 12 A CA -0.616 51.438 52.037 0.029 0.000 0.842 12 A CB 0.965 19.978 19.000 0.022 0.000 1.385 12 A HN 0.402 8.572 8.150 0.033 0.000 0.404 13 K N 3.746 124.159 120.400 0.022 0.000 2.265 13 K HA 0.367 4.696 4.320 0.016 0.000 0.267 13 K C -2.114 174.494 176.600 0.014 0.000 0.994 13 K CA -2.238 54.059 56.287 0.017 0.000 0.860 13 K CB 0.798 33.309 32.500 0.018 0.000 1.099 13 K HN 0.056 8.321 8.250 0.025 0.000 0.448 14 P HA 0.151 4.577 4.420 0.009 0.000 0.286 14 P C -0.645 176.660 177.300 0.009 0.000 1.321 14 P CA -0.487 62.619 63.100 0.010 0.000 0.790 14 P CB 0.466 32.171 31.700 0.008 0.000 0.897 15 T N 3.654 118.214 114.554 0.009 0.000 3.455 15 T HA 0.004 4.360 4.350 0.009 0.000 0.286 15 T C -0.186 174.518 174.700 0.007 0.000 1.157 15 T CA -1.004 61.101 62.100 0.008 0.000 1.090 15 T CB -0.858 68.015 68.868 0.008 0.000 1.112 15 T HN 0.186 8.431 8.240 0.009 0.000 0.779 16 A N 5.815 128.640 122.820 0.007 0.000 2.475 16 A HA 0.156 4.479 4.320 0.006 0.000 0.293 16 A C -0.632 176.956 177.584 0.007 0.000 1.252 16 A CA -0.020 52.021 52.037 0.007 0.000 0.920 16 A CB 0.187 19.192 19.000 0.007 0.000 1.125 16 A HN 0.100 8.228 8.150 0.008 0.027 0.528 17 R N 2.905 123.409 120.500 0.006 0.000 2.902 17 R HA 0.445 4.789 4.340 0.006 0.000 0.258 17 R C -0.546 175.757 176.300 0.005 0.000 1.071 17 R CA -1.209 54.894 56.100 0.005 0.000 1.024 17 R CB 1.549 31.852 30.300 0.004 0.000 1.184 17 R HN 0.312 8.585 8.270 0.005 0.000 0.492 18 G N 0.483 109.285 108.800 0.005 0.000 3.948 18 G HA2 0.111 4.073 3.960 0.004 0.000 0.300 18 G HA3 0.111 4.074 3.960 0.005 0.000 0.300 18 G C -1.635 173.267 174.900 0.004 0.000 1.318 18 G CA -0.047 45.056 45.100 0.005 0.000 0.768 18 G HN 0.203 8.496 8.290 0.005 0.000 0.504 19 E N 0.364 120.566 120.200 0.003 0.000 2.222 19 E HA 0.217 4.568 4.350 0.002 0.000 0.267 19 E C 0.120 176.720 176.600 0.001 0.000 0.963 19 E CA -1.000 55.401 56.400 0.001 0.000 0.837 19 E CB 1.404 31.104 29.700 -0.000 0.000 1.183 19 E HN -0.311 8.051 8.360 0.002 0.000 0.403 20 A N 1.702 124.522 122.820 0.000 0.000 2.147 20 A HA 0.062 4.382 4.320 0.000 0.000 0.211 20 A C 0.281 177.864 177.584 -0.002 0.000 1.160 20 A CA 0.324 52.361 52.037 -0.000 0.000 0.781 20 A CB 0.150 19.150 19.000 0.000 0.000 0.842 20 A HN 0.426 8.577 8.150 0.001 0.000 0.475 21 G N -0.941 107.858 108.800 -0.003 0.000 2.248 21 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.252 21 G HA3 -0.124 3.834 3.960 -0.004 0.000 0.252 21 G C -0.881 174.016 174.900 -0.005 0.000 1.085 21 G CA -0.179 44.919 45.100 -0.004 0.000 0.845 21 G HN -0.266 7.985 8.290 -0.002 0.037 0.494 22 S N -0.689 115.008 115.700 -0.005 0.000 2.580 22 S HA 0.047 4.514 4.470 -0.005 0.000 0.274 22 S C 1.249 175.844 174.600 -0.008 0.000 1.329 22 S CA -1.221 56.976 58.200 -0.006 0.000 1.036 22 S CB 1.420 64.618 63.200 -0.005 0.000 0.919 22 S HN -0.385 7.922 8.310 -0.005 0.000 0.515 23 R N 5.441 125.936 120.500 -0.008 0.000 2.097 23 R HA -0.300 4.035 4.340 -0.009 0.000 0.236 23 R C 1.447 177.740 176.300 -0.012 0.000 1.135 23 R CA 3.171 59.265 56.100 -0.009 0.000 0.934 23 R CB -0.158 30.137 30.300 -0.008 0.000 0.846 23 R HN 0.654 8.920 8.270 -0.007 0.000 0.431 24 D N -1.852 118.541 120.400 -0.012 0.000 2.218 24 D HA -0.207 4.423 4.640 -0.017 0.000 0.204 24 D C 2.145 178.429 176.300 -0.026 0.000 0.976 24 D CA 3.215 57.205 54.000 -0.016 0.000 0.853 24 D CB -0.683 40.111 40.800 -0.010 0.000 0.939 24 D HN -0.091 8.273 8.370 -0.009 0.000 0.481 25 E N -0.055 120.132 120.200 -0.022 0.000 2.058 25 E HA -0.302 4.027 4.350 -0.034 0.000 0.194 25 E C 2.611 179.193 176.600 -0.030 0.000 0.997 25 E CA 3.051 59.436 56.400 -0.026 0.000 0.801 25 E CB -0.716 28.974 29.700 -0.017 0.000 0.746 25 E HN -0.582 7.739 8.360 -0.016 0.029 0.450 26 R N -1.326 119.160 120.500 -0.023 0.000 2.115 26 R HA -0.208 4.118 4.340 -0.022 0.000 0.230 26 R C 2.699 178.982 176.300 -0.028 0.000 1.111 26 R CA 2.171 58.258 56.100 -0.022 0.000 0.976 26 R CB -0.536 29.754 30.300 -0.016 0.000 0.870 26 R HN -0.512 7.747 8.270 -0.019 0.000 0.445 27 R N -0.224 120.258 120.500 -0.030 0.000 2.080 27 R HA -0.370 3.953 4.340 -0.028 0.000 0.236 27 R C 2.109 178.376 176.300 -0.055 0.000 1.137 27 R CA 3.383 59.462 56.100 -0.035 0.000 0.943 27 R CB -0.357 29.925 30.300 -0.030 0.000 0.846 27 R HN -0.602 7.572 8.270 -0.026 0.080 0.431 28 A N -0.793 121.983 122.820 -0.073 0.000 1.865 28 A HA -0.194 4.038 4.320 -0.147 0.000 0.217 28 A C 2.402 179.929 177.584 -0.096 0.000 1.191 28 A CA 3.096 55.063 52.037 -0.116 0.000 0.623 28 A CB -0.615 18.304 19.000 -0.135 0.000 0.826 28 A HN 0.033 8.146 8.150 -0.062 0.000 0.444 29 L N -4.865 116.319 121.223 -0.066 0.000 2.275 29 L HA -0.150 4.158 4.340 -0.053 0.000 0.215 29 L C 1.632 178.479 176.870 -0.038 0.000 1.119 29 L CA 2.522 57.333 54.840 -0.048 0.000 0.790 29 L CB -0.851 41.188 42.059 -0.033 0.000 0.919 29 L HN -0.557 7.639 8.230 -0.058 0.000 0.443 30 A N -0.808 121.991 122.820 -0.036 0.000 1.874 30 A HA -0.097 4.210 4.320 -0.021 0.000 0.214 30 A C 1.812 179.378 177.584 -0.029 0.000 1.189 30 A CA 2.438 54.459 52.037 -0.027 0.000 0.615 30 A CB 0.240 19.227 19.000 -0.023 0.000 0.830 30 A HN -0.405 7.695 8.150 -0.040 0.027 0.443 31 M N -4.819 114.757 119.600 -0.040 0.000 2.618 31 M HA -0.056 4.408 4.480 -0.027 0.000 0.240 31 M C -0.462 175.807 176.300 -0.051 0.000 1.123 31 M CA -1.171 54.105 55.300 -0.040 0.000 1.060 31 M CB -0.467 32.107 32.600 -0.044 0.000 1.535 31 M HN -0.370 7.892 8.290 -0.047 0.000 0.507 32 K N -4.242 116.123 120.400 -0.059 0.000 3.585 32 K HA -0.388 3.904 4.320 -0.054 -0.005 0.275 32 K C -1.305 175.239 176.600 -0.092 0.000 1.026 32 K CA 0.434 56.688 56.287 -0.056 0.000 0.800 32 K CB -2.603 29.881 32.500 -0.026 0.000 1.401 32 K HN -0.249 7.788 8.250 -0.058 0.178 0.453 33 I N -0.281 120.185 120.570 -0.174 0.000 2.331 33 I HA 0.215 4.203 4.170 -0.305 0.000 0.292 33 I C -1.603 174.322 176.117 -0.320 0.000 0.998 33 I CA -4.287 56.802 61.300 -0.351 0.000 1.267 33 I CB -0.644 37.018 38.000 -0.564 0.000 1.386 33 I HN -0.066 7.934 8.210 -0.161 0.114 0.476 34 P HA 0.143 4.590 4.420 0.046 0.000 0.255 34 P C -2.213 175.144 177.300 0.095 0.000 1.357 34 P CA -0.008 63.130 63.100 0.064 0.000 0.839 34 P CB -0.200 31.719 31.700 0.366 0.000 1.356 35 F N -5.022 114.831 119.950 -0.163 0.000 2.619 35 F HA 0.279 4.744 4.527 -0.103 0.000 0.308 35 F C -2.728 173.004 175.800 -0.112 0.000 1.097 35 F CA -4.434 53.444 58.000 -0.203 0.000 0.953 35 F CB 0.054 38.752 39.000 -0.503 0.000 1.287 35 F HN -0.943 6.801 8.300 -0.764 0.098 0.446 36 P HA 0.161 4.574 4.420 -0.013 0.000 0.269 36 P C 0.204 177.547 177.300 0.071 0.000 1.209 36 P CA -0.237 62.889 63.100 0.044 0.000 0.776 36 P CB 1.094 32.830 31.700 0.061 0.000 0.876 37 T N 0.121 114.685 114.554 0.016 0.000 2.788 37 T HA -0.400 3.977 4.350 0.045 0.000 0.268 37 T C 1.393 176.130 174.700 0.062 0.000 1.044 37 T CA 3.864 65.983 62.100 0.033 0.000 1.139 37 T CB -0.245 68.623 68.868 -0.000 0.000 0.867 37 T HN 0.411 8.645 8.240 -0.011 0.000 0.454 38 D N 0.513 120.941 120.400 0.047 0.000 2.123 38 D HA -0.431 4.228 4.640 0.033 0.000 0.196 38 D C 1.961 178.297 176.300 0.060 0.000 0.992 38 D CA 3.453 57.479 54.000 0.043 0.000 0.833 38 D CB -1.023 39.796 40.800 0.032 0.000 0.954 38 D HN 0.345 8.737 8.370 0.036 0.000 0.455 39 K N -0.142 120.308 120.400 0.083 0.000 2.063 39 K HA -0.289 4.070 4.320 0.065 0.000 0.208 39 K C 2.164 178.836 176.600 0.121 0.000 1.048 39 K CA 2.764 59.106 56.287 0.091 0.000 0.928 39 K CB -0.319 32.242 32.500 0.100 0.000 0.713 39 K HN -0.218 8.082 8.250 0.084 0.000 0.442 40 I N -2.471 118.210 120.570 0.184 0.000 2.264 40 I HA -0.444 3.940 4.170 0.357 0.000 0.248 40 I C 1.851 178.030 176.117 0.104 0.000 1.111 40 I CA 3.395 64.846 61.300 0.252 0.000 1.382 40 I CB -0.165 38.016 38.000 0.302 0.000 1.060 40 I HN -0.595 7.641 8.210 0.194 0.090 0.418 41 V N 0.376 120.320 119.914 0.049 0.000 2.379 41 V HA -0.374 3.712 4.120 -0.057 0.000 0.243 41 V C 1.567 177.650 176.094 -0.018 0.000 1.035 41 V CA 4.004 66.297 62.300 -0.012 0.000 1.035 41 V CB -0.010 31.812 31.823 -0.001 0.000 0.673 41 V HN -0.488 7.607 8.190 0.068 0.136 0.457 42 N N -1.017 117.690 118.700 0.011 0.000 2.354 42 N HA -0.140 4.599 4.740 -0.002 0.000 0.179 42 N C 0.554 176.071 175.510 0.012 0.000 1.021 42 N CA 2.016 55.071 53.050 0.009 0.000 0.887 42 N CB 0.374 38.872 38.487 0.018 0.000 0.974 42 N HN -0.511 7.887 8.380 0.030 0.000 0.437 43 L N 1.618 122.859 121.223 0.031 0.000 2.439 43 L HA 0.245 4.607 4.340 0.035 0.000 0.269 43 L C -1.289 175.598 176.870 0.028 0.000 1.179 43 L CA -1.525 53.343 54.840 0.046 0.000 0.828 43 L CB -0.655 41.458 42.059 0.090 0.000 1.106 43 L HN -0.392 7.866 8.230 0.046 0.000 0.467 44 P HA 0.218 4.633 4.420 -0.010 0.000 0.274 44 P C 0.383 177.721 177.300 0.064 0.000 1.256 44 P CA -0.755 62.358 63.100 0.021 0.000 0.795 44 P CB 1.135 32.848 31.700 0.022 0.000 1.038 45 V N 1.484 121.423 119.914 0.042 0.000 2.332 45 V HA -0.455 3.747 4.120 0.137 0.000 0.248 45 V C 0.935 177.120 176.094 0.152 0.000 1.055 45 V CA 3.893 66.255 62.300 0.104 0.000 1.038 45 V CB 0.169 32.024 31.823 0.054 0.000 0.651 45 V HN 0.365 8.560 8.190 0.009 0.000 0.450 46 D N -0.419 120.032 120.400 0.086 0.000 2.088 46 D HA -0.311 4.363 4.640 0.057 0.000 0.191 46 D C 1.971 178.309 176.300 0.063 0.000 0.992 46 D CA 4.068 58.105 54.000 0.063 0.000 0.831 46 D CB -0.917 39.906 40.800 0.037 0.000 0.973 46 D HN 0.116 8.515 8.370 0.061 0.008 0.447 47 D N -1.433 119.006 120.400 0.065 0.000 2.144 47 D HA -0.251 4.399 4.640 0.017 0.000 0.199 47 D C 2.006 178.336 176.300 0.050 0.000 0.984 47 D CA 2.891 56.917 54.000 0.044 0.000 0.834 47 D CB -0.113 40.711 40.800 0.040 0.000 0.955 47 D HN -0.129 8.279 8.370 0.064 0.000 0.465 48 F N 1.520 121.442 119.950 -0.046 0.000 2.095 48 F HA -0.475 3.996 4.527 -0.094 0.000 0.298 48 F C 1.338 177.104 175.800 -0.056 0.000 1.104 48 F CA 3.711 61.675 58.000 -0.059 0.000 1.232 48 F CB 0.029 39.011 39.000 -0.030 0.000 0.987 48 F HN 0.210 8.641 8.300 0.241 0.014 0.475 49 N N -1.738 116.930 118.700 -0.053 0.000 2.069 49 N HA -0.413 4.172 4.740 -0.258 0.000 0.191 49 N C 2.585 177.994 175.510 -0.168 0.000 1.031 49 N CA 3.312 56.279 53.050 -0.140 0.000 0.852 49 N CB -0.753 37.736 38.487 0.003 0.000 1.018 49 N HN 0.011 8.486 8.380 0.158 0.000 0.423 50 E N 0.337 120.476 120.200 -0.101 0.000 2.110 50 E HA -0.342 3.966 4.350 -0.070 0.000 0.193 50 E C 2.401 178.930 176.600 -0.118 0.000 0.988 50 E CA 2.590 58.940 56.400 -0.084 0.000 0.804 50 E CB -0.087 29.587 29.700 -0.044 0.000 0.745 50 E HN -0.794 7.532 8.360 -0.056 0.000 0.458 51 L N 0.255 121.361 121.223 -0.194 0.000 2.043 51 L HA -0.358 3.897 4.340 -0.142 0.000 0.212 51 L C 1.661 178.323 176.870 -0.347 0.000 1.075 51 L CA 3.226 57.886 54.840 -0.301 0.000 0.752 51 L CB -0.332 41.440 42.059 -0.478 0.000 0.891 51 L HN 0.044 8.085 8.230 -0.187 0.077 0.432 52 L N -2.892 118.094 121.223 -0.396 0.000 1.994 52 L HA -0.434 3.785 4.340 -0.202 0.000 0.208 52 L C 2.541 179.372 176.870 -0.065 0.000 1.071 52 L CA 2.985 57.676 54.840 -0.247 0.000 0.745 52 L CB -0.780 41.086 42.059 -0.321 0.000 0.892 52 L HN -0.408 7.528 8.230 -0.489 0.000 0.431 53 A N -2.425 120.347 122.820 -0.080 0.000 2.019 53 A HA -0.272 4.035 4.320 -0.022 0.000 0.219 53 A C 1.310 178.886 177.584 -0.012 0.000 1.164 53 A CA 2.316 54.332 52.037 -0.035 0.000 0.644 53 A CB -0.399 18.574 19.000 -0.045 0.000 0.805 53 A HN -0.419 7.652 8.150 -0.131 0.000 0.449 54 R N -4.291 116.211 120.500 0.002 0.000 2.119 54 R HA -0.161 4.132 4.340 -0.078 0.000 0.222 54 R C 0.534 176.770 176.300 -0.106 0.000 1.088 54 R CA 1.496 57.566 56.100 -0.050 0.000 0.984 54 R CB 0.531 30.796 30.300 -0.058 0.000 0.884 54 R HN -0.287 7.950 8.270 0.002 0.033 0.447 55 Y N -0.931 119.344 120.300 -0.042 0.000 2.342 55 Y HA 0.209 4.784 4.550 0.041 0.000 0.334 55 Y C -1.720 174.211 175.900 0.052 0.000 1.067 55 Y CA -3.342 54.784 58.100 0.043 0.000 1.128 55 Y CB 0.105 38.666 38.460 0.168 0.000 1.200 55 Y HN -0.680 7.777 8.280 0.295 0.000 0.464 56 P HA 0.003 4.464 4.420 0.068 0.000 0.259 56 P C -1.907 175.463 177.300 0.117 0.000 1.635 56 P CA 0.235 63.394 63.100 0.099 0.000 1.199 56 P CB -1.369 30.367 31.700 0.060 0.000 1.850 57 L N 3.237 124.529 121.223 0.115 0.000 2.334 57 L HA 0.244 4.813 4.340 0.086 -0.177 0.276 57 L C 0.563 177.467 176.870 0.056 0.000 1.014 57 L CA -1.529 53.368 54.840 0.095 0.000 0.815 57 L CB 2.378 44.512 42.059 0.125 0.000 1.268 57 L HN -0.335 7.940 8.230 0.109 0.020 0.428 58 T N -0.231 114.347 114.554 0.041 0.000 2.788 58 T HA 0.193 4.559 4.350 0.027 0.000 0.280 58 T C 0.615 175.332 174.700 0.028 0.000 0.984 58 T CA -1.611 60.507 62.100 0.029 0.000 0.972 58 T CB 2.101 70.981 68.868 0.020 0.000 1.039 58 T HN 0.460 9.055 8.240 0.038 -0.332 0.530 59 E N 0.214 120.428 120.200 0.023 0.000 2.150 59 E HA -0.354 4.012 4.350 0.026 0.000 0.193 59 E C 2.299 178.913 176.600 0.025 0.000 0.985 59 E CA 3.446 59.861 56.400 0.024 0.000 0.814 59 E CB -0.296 29.415 29.700 0.019 0.000 0.752 59 E HN 0.579 8.951 8.360 0.020 0.000 0.466 60 S N -0.477 115.235 115.700 0.020 0.000 2.371 60 S HA -0.290 4.192 4.470 0.019 0.000 0.224 60 S C 2.107 176.717 174.600 0.018 0.000 1.029 60 S CA 2.652 60.863 58.200 0.017 0.000 0.978 60 S CB -0.247 62.960 63.200 0.011 0.000 0.833 60 S HN -0.530 7.772 8.310 0.018 0.018 0.466 61 Q N 2.763 122.573 119.800 0.017 0.000 2.050 61 Q HA -0.322 4.016 4.340 -0.003 0.000 0.202 61 Q C 2.652 178.672 176.000 0.033 0.000 0.980 61 Q CA 2.917 58.727 55.803 0.012 0.000 0.840 61 Q CB 0.031 28.775 28.738 0.010 0.000 0.898 61 Q HN -0.433 7.848 8.270 0.017 0.000 0.424 62 L N -1.635 119.616 121.223 0.047 0.000 2.042 62 L HA -0.427 3.961 4.340 0.079 0.000 0.210 62 L C 1.848 178.764 176.870 0.076 0.000 1.076 62 L CA 2.833 57.711 54.840 0.063 0.000 0.749 62 L CB -0.599 41.487 42.059 0.044 0.000 0.893 62 L HN 0.318 8.573 8.230 0.041 0.000 0.432 63 A N -0.814 122.039 122.820 0.056 0.000 1.908 63 A HA -0.334 4.025 4.320 0.064 0.000 0.218 63 A C 2.128 179.747 177.584 0.058 0.000 1.181 63 A CA 3.005 55.075 52.037 0.055 0.000 0.627 63 A CB -0.837 18.185 19.000 0.037 0.000 0.818 63 A HN -0.427 7.676 8.150 0.044 0.073 0.445 64 L N -1.628 119.621 121.223 0.044 0.000 2.017 64 L HA -0.324 4.034 4.340 0.030 0.000 0.208 64 L C 1.760 178.669 176.870 0.064 0.000 1.073 64 L CA 2.946 57.806 54.840 0.035 0.000 0.745 64 L CB -0.067 41.995 42.059 0.005 0.000 0.894 64 L HN -0.509 7.665 8.230 0.035 0.077 0.432 65 V N -0.427 119.546 119.914 0.098 0.000 2.332 65 V HA -0.607 3.607 4.120 0.157 0.000 0.248 65 V C 2.021 178.273 176.094 0.263 0.000 1.055 65 V CA 4.958 67.374 62.300 0.193 0.000 1.038 65 V CB -0.683 31.296 31.823 0.259 0.000 0.651 65 V HN -0.040 8.198 8.190 0.080 0.000 0.450 66 R N -2.320 118.324 120.500 0.240 0.000 2.120 66 R HA -0.414 4.105 4.340 0.297 0.000 0.234 66 R C 1.935 178.288 176.300 0.088 0.000 1.123 66 R CA 3.887 60.111 56.100 0.207 0.000 0.975 66 R CB -0.339 30.060 30.300 0.164 0.000 0.866 66 R HN -0.178 8.208 8.270 0.193 0.000 0.446 67 D N -0.541 119.901 120.400 0.071 0.000 2.110 67 D HA -0.117 4.538 4.640 0.025 0.000 0.202 67 D C 1.910 178.225 176.300 0.026 0.000 0.975 67 D CA 2.926 56.947 54.000 0.036 0.000 0.839 67 D CB -0.016 40.802 40.800 0.030 0.000 0.996 67 D HN -0.856 7.448 8.370 0.082 0.115 0.464 68 I N 0.989 121.582 120.570 0.039 0.000 2.194 68 I HA -0.534 3.645 4.170 0.015 0.000 0.246 68 I C 1.901 178.029 176.117 0.019 0.000 1.093 68 I CA 4.094 65.412 61.300 0.030 0.000 1.355 68 I CB -0.351 37.672 38.000 0.039 0.000 1.046 68 I HN 0.337 8.578 8.210 0.052 0.000 0.413 69 R N -1.476 119.036 120.500 0.020 0.000 2.113 69 R HA -0.404 3.904 4.340 -0.054 0.000 0.244 69 R C 2.332 178.583 176.300 -0.081 0.000 1.142 69 R CA 3.256 59.313 56.100 -0.072 0.000 0.953 69 R CB -0.785 29.368 30.300 -0.244 0.000 0.860 69 R HN 0.012 8.323 8.270 0.069 0.000 0.438 70 R N -1.626 118.842 120.500 -0.054 0.000 2.090 70 R HA -0.221 4.085 4.340 -0.056 0.000 0.228 70 R C 2.478 178.766 176.300 -0.020 0.000 1.110 70 R CA 2.959 59.035 56.100 -0.040 0.000 0.973 70 R CB -0.215 30.071 30.300 -0.023 0.000 0.869 70 R HN -0.476 7.665 8.270 -0.035 0.108 0.440 71 R N -2.050 118.444 120.500 -0.010 0.000 2.080 71 R HA -0.270 4.068 4.340 -0.004 0.000 0.236 71 R C 2.633 178.928 176.300 -0.007 0.000 1.137 71 R CA 2.489 58.585 56.100 -0.005 0.000 0.943 71 R CB -0.674 29.625 30.300 -0.001 0.000 0.846 71 R HN 0.201 8.385 8.270 -0.007 0.082 0.431 72 G N -2.501 106.293 108.800 -0.009 0.000 2.402 72 G HA2 -0.210 3.746 3.960 -0.005 0.000 0.216 72 G HA3 -0.210 3.746 3.960 -0.006 0.000 0.216 72 G C 1.539 176.431 174.900 -0.013 0.000 1.162 72 G CA 1.281 46.376 45.100 -0.008 0.000 0.777 72 G HN 0.108 8.394 8.290 -0.008 0.000 0.539 73 K N 2.219 122.605 120.400 -0.024 0.000 2.147 73 K HA -0.312 3.993 4.320 -0.025 0.000 0.205 73 K C 1.558 178.152 176.600 -0.010 0.000 1.049 73 K CA 2.072 58.343 56.287 -0.026 0.000 0.936 73 K CB -0.361 32.110 32.500 -0.049 0.000 0.722 73 K HN -0.425 7.807 8.250 -0.031 0.000 0.446 74 N N -1.191 117.506 118.700 -0.004 0.000 2.272 74 N HA -0.300 4.453 4.740 0.022 0.000 0.185 74 N C 1.891 177.405 175.510 0.007 0.000 1.014 74 N CA 2.920 55.976 53.050 0.009 0.000 0.870 74 N CB -0.219 38.271 38.487 0.006 0.000 0.975 74 N HN 0.155 8.413 8.380 -0.010 0.116 0.433 75 K N -0.584 119.815 120.400 -0.002 0.000 2.097 75 K HA -0.209 4.107 4.320 -0.008 0.000 0.206 75 K C 1.979 178.581 176.600 0.002 0.000 1.049 75 K CA 2.232 58.517 56.287 -0.004 0.000 0.933 75 K CB -0.381 32.115 32.500 -0.005 0.000 0.717 75 K HN -0.612 7.513 8.250 -0.004 0.122 0.442 76 V N -0.877 119.039 119.914 0.004 0.000 2.488 76 V HA -0.287 3.837 4.120 0.008 0.000 0.246 76 V C 1.750 177.858 176.094 0.023 0.000 1.046 76 V CA 3.104 65.409 62.300 0.009 0.000 1.053 76 V CB 0.065 31.889 31.823 0.001 0.000 0.679 76 V HN -0.570 7.527 8.190 0.000 0.094 0.458 77 A N 0.062 122.901 122.820 0.032 0.000 2.019 77 A HA -0.274 4.084 4.320 0.063 0.000 0.219 77 A C 1.280 178.929 177.584 0.109 0.000 1.164 77 A CA 2.754 54.833 52.037 0.070 0.000 0.644 77 A CB -0.755 18.292 19.000 0.078 0.000 0.805 77 A HN 0.193 8.177 8.150 0.021 0.179 0.449 78 A N -2.866 119.985 122.820 0.053 0.000 2.024 78 A HA -0.286 4.027 4.320 -0.012 0.000 0.220 78 A C 1.753 179.364 177.584 0.044 0.000 1.164 78 A CA 2.205 54.253 52.037 0.018 0.000 0.643 78 A CB -0.221 18.766 19.000 -0.021 0.000 0.806 78 A HN -0.212 7.841 8.150 0.031 0.115 0.451 79 Q N -2.783 117.045 119.800 0.046 0.000 2.297 79 Q HA -0.048 4.316 4.340 0.040 0.000 0.203 79 Q C 1.256 177.294 176.000 0.062 0.000 0.931 79 Q CA 1.732 57.562 55.803 0.044 0.000 0.885 79 Q CB 0.807 29.559 28.738 0.024 0.000 0.991 79 Q HN -0.360 7.792 8.270 0.038 0.141 0.498 80 N N -1.245 117.496 118.700 0.069 0.000 2.327 80 N HA 0.098 4.861 4.740 0.039 0.000 0.231 80 N C -1.679 173.877 175.510 0.077 0.000 1.130 80 N CA -0.096 52.986 53.050 0.054 0.000 0.845 80 N CB -0.129 38.374 38.487 0.027 0.000 1.073 80 N HN -0.529 7.796 8.380 0.067 0.095 0.496 81 Y N 1.326 121.620 120.300 -0.009 0.000 2.402 81 Y HA -0.171 4.373 4.550 -0.009 0.000 0.333 81 Y C -0.297 175.599 175.900 -0.007 0.000 1.076 81 Y CA 0.399 58.494 58.100 -0.008 0.000 1.299 81 Y CB 0.600 39.055 38.460 -0.008 0.000 1.197 81 Y HN -0.779 7.535 8.280 0.213 0.094 0.517 82 R N 9.321 129.497 120.500 -0.540 0.000 2.345 82 R HA -0.046 4.183 4.340 -0.185 0.000 0.331 82 R C -0.710 175.372 176.300 -0.364 0.000 1.067 82 R CA 0.121 55.996 56.100 -0.376 0.000 0.962 82 R CB 0.295 30.392 30.300 -0.338 0.000 0.987 82 R HN 0.159 7.996 8.270 -0.723 0.000 0.451 83 K N 6.936 127.283 120.400 -0.088 0.000 2.276 83 K HA 0.020 4.405 4.320 0.108 0.000 0.283 83 K C -0.519 176.076 176.600 -0.010 0.000 1.044 83 K CA -0.047 56.256 56.287 0.026 0.000 0.944 83 K CB 0.761 33.304 32.500 0.072 0.000 1.012 83 K HN 0.249 8.468 8.250 -0.051 0.000 0.472 84 R N 2.862 123.371 120.500 0.016 0.000 2.781 84 R HA 0.219 4.560 4.340 0.001 0.000 0.268 84 R C -1.245 175.069 176.300 0.025 0.000 1.047 84 R CA -0.779 55.324 56.100 0.005 0.000 0.925 84 R CB 1.109 31.398 30.300 -0.020 0.000 1.246 84 R HN 0.058 8.363 8.270 0.058 0.000 0.456 85 K N 0.302 120.711 120.400 0.015 0.000 2.482 85 K HA 0.221 4.557 4.320 0.027 0.000 0.251 85 K C -1.439 175.168 176.600 0.012 0.000 0.936 85 K CA -0.542 55.756 56.287 0.018 0.000 0.791 85 K CB 1.319 33.829 32.500 0.016 0.000 1.213 85 K HN 0.147 8.401 8.250 0.007 0.000 0.428 86 L N 4.774 126.006 121.223 0.014 0.000 2.278 86 L HA 0.122 4.466 4.340 0.007 0.000 0.287 86 L C -0.333 176.542 176.870 0.008 0.000 1.072 86 L CA -0.359 54.487 54.840 0.010 0.000 0.819 86 L CB 1.139 43.205 42.059 0.012 0.000 1.176 86 L HN 0.429 8.670 8.230 0.019 0.000 0.435 87 E N 6.694 126.897 120.200 0.006 0.000 2.481 87 E HA -0.211 4.142 4.350 0.005 0.000 0.240 87 E C -0.746 175.857 176.600 0.005 0.000 1.193 87 E CA 0.887 57.290 56.400 0.005 0.000 0.955 87 E CB -0.915 28.787 29.700 0.003 0.000 1.006 87 E HN 0.433 8.795 8.360 0.005 0.000 0.483 88 T N 4.828 119.386 114.554 0.006 0.000 2.806 88 T HA 0.040 4.393 4.350 0.005 0.000 0.290 88 T C -0.567 174.136 174.700 0.004 0.000 0.966 88 T CA -0.414 61.689 62.100 0.005 0.000 1.060 88 T CB 0.781 69.652 68.868 0.006 0.000 0.927 88 T HN -0.094 8.150 8.240 0.006 0.000 0.485 89 I N 6.504 127.076 120.570 0.004 0.000 2.322 89 I HA 0.059 4.231 4.170 0.003 0.000 0.292 89 I C 0.045 176.164 176.117 0.003 0.000 1.060 89 I CA -1.421 59.881 61.300 0.003 0.000 1.309 89 I CB -1.134 36.867 38.000 0.002 0.000 1.415 89 I HN 0.248 8.460 8.210 0.004 0.000 0.492 90 V N 3.698 123.614 119.914 0.003 0.000 2.863 90 V HA 0.377 4.498 4.120 0.002 0.000 0.307 90 V C -0.348 175.748 176.094 0.002 0.000 1.061 90 V CA -0.715 61.586 62.300 0.002 0.000 1.024 90 V CB 1.184 33.009 31.823 0.002 0.000 1.049 90 V HN 0.161 8.353 8.190 0.003 0.000 0.471 91 Q N 0.000 119.801 119.800 0.002 0.000 2.315 91 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 91 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 91 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 91 Q HN 0.000 8.271 8.270 0.002 0.000 0.481