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 1i18_5_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGH 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 4.333 4.480 -0.245 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.086 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.088 0.000 1.302 2 F N -0.861 119.084 119.950 -0.007 0.000 2.746 2 F HA 0.681 5.203 4.527 -0.008 0.000 0.311 2 F C -1.546 174.250 175.800 -0.007 0.000 1.135 2 F CA -0.579 57.417 58.000 -0.007 0.000 0.954 2 F CB 1.229 40.226 39.000 -0.005 0.000 1.276 2 F HN 0.669 8.570 8.300 -0.665 0.000 0.440 3 T N -2.197 112.529 114.554 0.286 0.000 3.367 3 T HA -0.037 4.458 4.350 0.243 0.000 0.273 3 T C 0.357 175.163 174.700 0.177 0.000 0.879 3 T CA 0.393 62.610 62.100 0.196 0.000 0.952 3 T CB 0.959 69.849 68.868 0.036 0.000 1.236 3 T HN 0.229 8.629 8.240 0.267 0.000 0.532 4 G N 2.789 111.665 108.800 0.127 0.000 2.309 4 G HA2 -0.327 3.664 3.960 0.052 0.000 0.286 4 G HA3 -0.327 3.676 3.960 0.071 0.000 0.286 4 G C -0.310 174.620 174.900 0.051 0.000 1.002 4 G CA 0.703 45.846 45.100 0.073 0.000 0.786 4 G HN 0.001 8.365 8.290 0.123 0.000 0.511 5 I N -0.679 119.919 120.570 0.046 0.000 2.441 5 I HA -0.208 3.982 4.170 0.033 0.000 0.287 5 I C -0.188 175.934 176.117 0.010 0.000 1.049 5 I CA 0.069 61.386 61.300 0.029 0.000 1.381 5 I CB 0.626 38.641 38.000 0.025 0.000 1.409 5 I HN -0.735 7.459 8.210 0.052 0.047 0.523 6 V N 6.274 126.191 119.914 0.004 0.000 2.546 6 V HA -0.085 4.023 4.120 -0.021 0.000 0.284 6 V C 0.614 176.697 176.094 -0.018 0.000 1.050 6 V CA -0.521 61.771 62.300 -0.014 0.000 0.981 6 V CB 0.962 32.775 31.823 -0.016 0.000 0.990 6 V HN 0.153 8.350 8.190 0.011 0.000 0.474 7 Q N 4.231 124.002 119.800 -0.048 0.000 2.119 7 Q HA -0.107 4.213 4.340 -0.034 0.000 0.201 7 Q C -0.102 175.852 176.000 -0.077 0.000 0.972 7 Q CA 1.224 56.986 55.803 -0.069 0.000 0.847 7 Q CB 0.699 29.366 28.738 -0.118 0.000 0.903 7 Q HN 0.393 8.628 8.270 -0.059 0.000 0.433 8 G N -2.828 105.912 108.800 -0.099 0.000 2.682 8 G HA2 0.371 4.491 3.960 0.267 0.000 0.290 8 G HA3 0.371 4.105 3.960 -0.377 0.000 0.290 8 G C -2.676 172.260 174.900 0.060 0.000 1.425 8 G CA -0.195 44.898 45.100 -0.011 0.000 0.807 8 G HN -0.671 7.556 8.290 -0.104 0.000 0.482 9 T N -3.617 111.055 114.554 0.197 0.000 2.938 9 T HA 0.943 5.547 4.350 0.039 -0.231 0.285 9 T C -1.538 173.222 174.700 0.100 0.000 1.028 9 T CA -2.265 59.921 62.100 0.144 0.000 1.005 9 T CB 3.172 72.198 68.868 0.263 0.000 1.157 9 T HN -0.026 8.434 8.240 0.366 0.000 0.550 10 A N -3.261 119.554 122.820 -0.008 0.000 2.515 10 A HA 0.552 4.902 4.320 -0.203 -0.152 0.298 10 A C -2.542 174.742 177.584 -0.501 0.000 1.059 10 A CA -1.819 50.088 52.037 -0.217 0.000 0.698 10 A CB 3.770 22.614 19.000 -0.259 0.000 1.289 10 A HN 0.587 8.718 8.150 0.021 0.032 0.404 11 K N 2.864 122.722 120.400 -0.904 0.000 2.293 11 K HA 0.338 3.744 4.320 -1.714 -0.114 0.267 11 K C -0.670 175.626 176.600 -0.506 0.000 1.010 11 K CA -1.582 53.878 56.287 -1.378 0.000 0.875 11 K CB 2.314 33.605 32.500 -2.015 0.000 1.106 11 K HN 0.041 7.936 8.250 -0.678 -0.052 0.450 12 L N 8.785 129.835 121.223 -0.289 0.000 2.513 12 L HA -0.166 4.331 4.340 0.012 -0.150 0.272 12 L C -1.122 175.700 176.870 -0.080 0.000 1.187 12 L CA 1.185 55.979 54.840 -0.077 0.000 0.895 12 L CB 0.105 42.146 42.059 -0.031 0.000 1.147 12 L HN 0.933 8.981 8.230 -0.303 0.000 0.483 13 V N 6.313 126.182 119.914 -0.075 0.000 3.371 13 V HA 0.270 4.368 4.120 -0.037 0.000 0.246 13 V C -1.233 174.796 176.094 -0.108 0.000 1.303 13 V CA -0.515 61.727 62.300 -0.097 0.000 1.156 13 V CB 2.600 34.313 31.823 -0.183 0.000 0.929 13 V HN 0.428 8.579 8.190 -0.065 0.000 0.459 14 S N -0.607 115.023 115.700 -0.116 0.000 2.541 14 S HA 0.238 4.678 4.470 -0.050 0.000 0.271 14 S C -2.201 172.389 174.600 -0.017 0.000 1.133 14 S CA -0.801 57.350 58.200 -0.083 0.000 0.876 14 S CB 2.417 65.520 63.200 -0.162 0.000 1.105 14 S HN -0.605 7.635 8.310 -0.117 0.000 0.470 15 I N 3.176 123.737 120.570 -0.016 0.000 2.412 15 I HA 0.134 4.230 4.170 -0.123 0.000 0.296 15 I C -1.391 174.606 176.117 -0.199 0.000 0.987 15 I CA -0.989 60.238 61.300 -0.122 0.000 1.180 15 I CB 2.214 40.155 38.000 -0.099 0.000 1.340 15 I HN 0.307 8.501 8.210 -0.027 0.000 0.455 16 D N 7.203 127.435 120.400 -0.281 0.000 2.349 16 D HA 0.276 4.828 4.640 -0.147 0.000 0.232 16 D C -1.515 174.659 176.300 -0.210 0.000 1.071 16 D CA -0.721 53.159 54.000 -0.200 0.000 0.832 16 D CB 1.935 42.630 40.800 -0.176 0.000 1.086 16 D HN 0.771 8.787 8.370 -0.401 0.113 0.504 17 E N 2.832 122.941 120.200 -0.150 0.000 2.081 17 E HA 0.115 4.371 4.350 -0.156 0.000 0.276 17 E C -1.239 175.313 176.600 -0.079 0.000 0.950 17 E CA -0.512 55.812 56.400 -0.127 0.000 0.776 17 E CB 1.470 31.106 29.700 -0.107 0.000 1.094 17 E HN 0.270 8.556 8.360 -0.123 0.000 0.402 18 K N 5.999 126.364 120.400 -0.058 0.000 2.323 18 K HA 0.450 4.750 4.320 -0.033 0.000 0.259 18 K C -1.250 175.314 176.600 -0.059 0.000 0.947 18 K CA -3.962 52.309 56.287 -0.028 0.000 0.819 18 K CB 0.040 32.561 32.500 0.035 0.000 1.109 18 K HN -0.099 8.115 8.250 -0.061 0.000 0.429 19 P HA -0.200 4.154 4.420 -0.109 0.000 0.217 19 P C -0.319 176.852 177.300 -0.215 0.000 1.148 19 P CA 1.875 64.907 63.100 -0.115 0.000 0.828 19 P CB 0.310 31.959 31.700 -0.086 0.000 0.783 20 N N -2.084 116.479 118.700 -0.228 0.000 2.216 20 N HA -0.177 4.166 4.740 -0.661 0.000 0.183 20 N C -0.490 174.251 175.510 -1.282 0.000 1.017 20 N CA 1.325 54.009 53.050 -0.610 0.000 0.861 20 N CB 0.504 38.925 38.487 -0.109 0.000 0.986 20 N HN -0.040 8.254 8.380 -0.101 0.026 0.428 21 F N -4.002 115.921 119.950 -0.045 0.000 2.678 21 F HA 0.062 4.565 4.527 -0.040 0.000 0.308 21 F C -2.325 173.428 175.800 -0.079 0.000 1.118 21 F CA -0.873 57.097 58.000 -0.050 0.000 0.959 21 F CB 2.937 41.910 39.000 -0.045 0.000 1.305 21 F HN -0.955 7.251 8.300 0.004 0.096 0.443 22 R N 1.177 121.726 120.500 0.081 0.000 2.404 22 R HA 0.273 4.559 4.340 -0.091 0.000 0.291 22 R C -1.338 174.898 176.300 -0.107 0.000 1.025 22 R CA -0.447 55.621 56.100 -0.053 0.000 0.991 22 R CB 2.242 32.504 30.300 -0.063 0.000 1.053 22 R HN 0.301 8.643 8.270 0.121 0.000 0.479 23 T N 7.154 121.558 114.554 -0.249 0.000 2.886 23 T HA 0.709 5.048 4.350 -0.264 -0.148 0.292 23 T C -1.510 172.852 174.700 -0.563 0.000 1.012 23 T CA -0.412 61.498 62.100 -0.318 0.000 0.982 23 T CB 2.787 71.527 68.868 -0.214 0.000 1.018 23 T HN 0.793 8.775 8.240 -0.280 0.089 0.451 24 H N 5.885 124.526 119.070 -0.715 0.000 2.717 24 H HA 0.377 4.662 4.556 -0.451 0.000 0.366 24 H C -2.019 172.607 175.328 -1.170 0.000 1.132 24 H CA -1.023 54.511 56.048 -0.858 0.000 1.180 24 H CB 4.322 33.589 29.762 -0.826 0.000 1.678 24 H HN 0.924 8.709 8.280 -0.825 0.000 0.537 25 V N 2.861 122.605 119.914 -0.283 0.000 2.540 25 V HA 0.669 4.959 4.120 0.005 -0.166 0.302 25 V C -1.159 175.036 176.094 0.168 0.000 1.035 25 V CA -2.085 60.183 62.300 -0.052 0.000 0.873 25 V CB 1.834 33.583 31.823 -0.123 0.000 0.992 25 V HN 0.642 8.785 8.190 -0.079 0.000 0.428 26 V N 0.914 121.059 119.914 0.385 0.000 3.166 26 V HA 0.761 5.020 4.120 0.107 -0.075 0.317 26 V C -1.539 174.715 176.094 0.268 0.000 1.136 26 V CA -3.908 58.529 62.300 0.229 0.000 1.035 26 V CB 3.509 35.467 31.823 0.225 0.000 1.110 26 V HN 0.465 8.968 8.190 0.522 0.000 0.450 27 E N 0.035 120.287 120.200 0.087 0.000 2.109 27 E HA 0.194 4.606 4.350 0.103 0.000 0.278 27 E C -1.483 175.036 176.600 -0.136 0.000 0.954 27 E CA -1.552 54.851 56.400 0.004 0.000 0.779 27 E CB 2.145 31.750 29.700 -0.158 0.000 1.093 27 E HN 0.254 8.472 8.360 -0.141 0.057 0.401 28 L N 8.496 129.673 121.223 -0.077 0.000 2.313 28 L HA 0.290 4.614 4.340 -0.026 0.000 0.282 28 L C -2.037 174.829 176.870 -0.007 0.000 1.092 28 L CA -2.865 51.958 54.840 -0.030 0.000 0.831 28 L CB 0.664 42.723 42.059 0.000 0.000 1.159 28 L HN -0.092 7.991 8.230 -0.070 0.105 0.442 29 P HA 0.039 4.496 4.420 0.062 0.000 0.275 29 P C -0.299 177.084 177.300 0.139 0.000 1.270 29 P CA -1.117 62.051 63.100 0.114 0.000 0.791 29 P CB 1.035 32.850 31.700 0.192 0.000 1.089 30 D N -2.263 118.181 120.400 0.073 0.000 2.144 30 D HA -0.301 4.368 4.640 0.050 0.000 0.199 30 D C 1.249 177.649 176.300 0.167 0.000 0.984 30 D CA 3.641 57.682 54.000 0.069 0.000 0.834 30 D CB -0.141 40.662 40.800 0.005 0.000 0.955 30 D HN 0.398 8.773 8.370 0.008 0.000 0.465 31 H N -5.654 113.422 119.070 0.009 0.000 2.539 31 H HA 0.118 4.676 4.556 0.002 0.000 0.267 31 H C -0.093 175.235 175.328 -0.000 0.000 0.982 31 H CA 0.345 56.396 56.048 0.005 0.000 1.146 31 H CB -0.910 28.857 29.762 0.008 0.000 1.382 31 H HN -0.175 8.245 8.280 0.234 0.000 0.577 32 M N -3.019 116.690 119.600 0.182 0.000 2.331 32 M HA 0.151 4.549 4.480 -0.138 0.000 0.266 32 M C 0.594 176.903 176.300 0.016 0.000 1.055 32 M CA -1.048 54.232 55.300 -0.034 0.000 1.048 32 M CB 1.143 33.721 32.600 -0.036 0.000 1.460 32 M HN -0.698 7.652 8.290 0.422 0.193 0.519 33 L N -1.083 120.172 121.223 0.055 0.000 2.093 33 L HA -0.255 4.095 4.340 0.017 0.000 0.208 33 L C 0.233 177.113 176.870 0.017 0.000 1.085 33 L CA 1.950 56.806 54.840 0.027 0.000 0.755 33 L CB 0.263 42.338 42.059 0.027 0.000 0.904 33 L HN -0.333 7.852 8.230 0.106 0.109 0.435 34 D N -2.489 117.924 120.400 0.022 0.000 2.348 34 D HA -0.116 4.531 4.640 0.011 0.000 0.253 34 D C 0.846 177.145 176.300 -0.001 0.000 1.161 34 D CA 1.061 55.068 54.000 0.012 0.000 0.876 34 D CB 0.625 41.437 40.800 0.020 0.000 1.160 34 D HN -0.910 7.484 8.370 0.039 0.000 0.459 35 G N 3.679 112.478 108.800 -0.003 0.000 2.420 35 G HA2 -0.354 3.600 3.960 -0.009 0.000 0.221 35 G HA3 -0.354 3.593 3.960 -0.021 0.000 0.221 35 G C -0.780 174.112 174.900 -0.014 0.000 1.117 35 G CA -0.158 44.934 45.100 -0.012 0.000 0.657 35 G HN 0.157 8.449 8.290 0.002 0.000 0.512 36 L N 1.021 122.237 121.223 -0.013 0.000 2.461 36 L HA -0.102 4.227 4.340 -0.018 0.000 0.272 36 L C -1.866 175.007 176.870 0.005 0.000 1.197 36 L CA 0.116 54.951 54.840 -0.009 0.000 0.836 36 L CB 0.579 42.635 42.059 -0.005 0.000 1.105 36 L HN -0.257 7.884 8.230 -0.013 0.082 0.477 37 E N 0.812 121.017 120.200 0.009 0.000 2.433 37 E HA 0.326 4.688 4.350 0.020 0.000 0.278 37 E C -1.926 174.688 176.600 0.024 0.000 0.976 37 E CA -2.064 54.346 56.400 0.017 0.000 0.793 37 E CB 2.266 31.975 29.700 0.014 0.000 1.311 37 E HN -0.262 8.101 8.360 0.004 0.000 0.460 38 T N -1.348 113.222 114.554 0.027 0.000 2.900 38 T HA -0.362 4.012 4.350 0.040 0.000 0.307 38 T C 0.965 175.678 174.700 0.021 0.000 1.065 38 T CA 1.479 63.596 62.100 0.029 0.000 1.105 38 T CB -0.069 68.814 68.868 0.024 0.000 0.979 38 T HN 0.245 8.500 8.240 0.025 0.000 0.544 39 G N 3.961 112.773 108.800 0.019 0.000 2.184 39 G HA2 -0.498 3.466 3.960 0.007 0.000 0.264 39 G HA3 -0.498 3.469 3.960 0.013 0.000 0.264 39 G C -0.901 174.007 174.900 0.013 0.000 0.975 39 G CA 0.237 45.345 45.100 0.013 0.000 0.642 39 G HN 0.467 8.656 8.290 0.025 0.116 0.536 40 A N 0.211 123.038 122.820 0.012 0.000 2.351 40 A HA 0.058 4.374 4.320 -0.006 0.000 0.257 40 A C -1.312 176.269 177.584 -0.005 0.000 1.087 40 A CA -0.557 51.480 52.037 -0.001 0.000 0.798 40 A CB 1.537 20.535 19.000 -0.003 0.000 1.033 40 A HN -0.612 7.450 8.150 0.019 0.099 0.488 41 S N 0.458 116.146 115.700 -0.019 0.000 2.404 41 S HA 0.566 5.219 4.470 -0.020 -0.196 0.309 41 S C -0.571 174.008 174.600 -0.035 0.000 1.076 41 S CA -0.864 57.322 58.200 -0.025 0.000 1.095 41 S CB 0.372 63.558 63.200 -0.024 0.000 0.972 41 S HN -0.113 8.180 8.310 -0.028 0.000 0.484 42 V N 6.421 126.308 119.914 -0.046 0.000 2.439 42 V HA 0.522 4.842 4.120 -0.028 -0.217 0.282 42 V C -0.889 175.185 176.094 -0.032 0.000 1.039 42 V CA -1.515 60.762 62.300 -0.039 0.000 0.913 42 V CB 1.938 33.732 31.823 -0.048 0.000 0.983 42 V HN 0.594 8.751 8.190 -0.055 0.000 0.460 43 A N 7.886 130.712 122.820 0.010 0.000 2.252 43 A HA 0.438 4.919 4.320 -0.003 -0.163 0.309 43 A C -1.142 176.514 177.584 0.120 0.000 1.285 43 A CA -1.928 50.126 52.037 0.028 0.000 0.900 43 A CB 1.308 20.311 19.000 0.006 0.000 1.157 43 A HN 0.572 8.722 8.150 0.000 0.000 0.536 44 H N 7.142 126.131 119.070 -0.135 0.000 2.911 44 H HA 0.156 4.763 4.556 -0.151 -0.142 0.273 44 H C 0.928 176.216 175.328 -0.067 0.000 1.157 44 H CA -2.017 53.949 56.048 -0.136 0.000 1.402 44 H CB -1.067 28.585 29.762 -0.184 0.000 1.463 44 H HN 0.242 8.578 8.280 0.094 0.000 0.475 45 N N 6.254 124.954 118.700 0.001 0.000 2.690 45 N HA -0.422 4.316 4.740 -0.003 0.000 0.249 45 N C -0.848 174.674 175.510 0.020 0.000 1.125 45 N CA 1.770 54.825 53.050 0.008 0.000 0.794 45 N CB -0.085 38.412 38.487 0.016 0.000 1.152 45 N HN 1.195 9.411 8.380 -0.054 0.131 0.571 46 G N -6.171 102.644 108.800 0.025 0.000 2.227 46 G HA2 -0.310 3.658 3.960 0.014 0.000 0.168 46 G HA3 -0.310 3.660 3.960 0.017 0.000 0.168 46 G C -1.491 173.419 174.900 0.017 0.000 1.006 46 G CA -0.452 44.659 45.100 0.018 0.000 0.684 46 G HN 0.216 8.411 8.290 0.034 0.116 0.489 47 C N 3.086 122.401 119.300 0.025 0.000 2.256 47 C HA 0.209 4.673 4.460 0.008 0.000 0.333 47 C C -0.373 174.609 174.990 -0.014 0.000 1.183 47 C CA -1.036 57.988 59.018 0.011 0.000 1.692 47 C CB 0.647 28.400 27.740 0.021 0.000 2.274 47 C HN -0.295 7.890 8.230 0.045 0.072 0.509 48 C N 7.639 126.930 119.300 -0.015 0.000 2.629 48 C HA 0.017 4.590 4.460 -0.035 -0.134 0.410 48 C C -0.999 173.966 174.990 -0.042 0.000 1.339 48 C CA -1.056 57.945 59.018 -0.029 0.000 1.810 48 C CB -0.262 27.469 27.740 -0.015 0.000 2.549 48 C HN 0.424 8.650 8.230 -0.006 0.000 0.589 49 L N 0.243 121.422 121.223 -0.073 0.000 2.415 49 L HA 0.542 4.872 4.340 -0.018 0.000 0.256 49 L C -1.900 174.952 176.870 -0.030 0.000 1.010 49 L CA -1.729 53.082 54.840 -0.048 0.000 0.826 49 L CB 2.456 44.472 42.059 -0.071 0.000 1.405 49 L HN 0.425 8.488 8.230 -0.092 0.111 0.410 50 T N 1.177 115.737 114.554 0.010 0.000 2.929 50 T HA 0.655 5.238 4.350 0.007 -0.230 0.284 50 T C -0.255 174.484 174.700 0.065 0.000 1.014 50 T CA -1.216 60.896 62.100 0.019 0.000 1.051 50 T CB 1.479 70.349 68.868 0.003 0.000 1.028 50 T HN -0.122 8.247 8.240 0.016 -0.120 0.485 51 V N 5.010 124.962 119.914 0.065 0.000 2.439 51 V HA 0.013 4.349 4.120 0.189 -0.103 0.271 51 V C 1.511 177.639 176.094 0.056 0.000 1.040 51 V CA -0.202 62.160 62.300 0.104 0.000 1.002 51 V CB -0.989 30.884 31.823 0.083 0.000 1.000 51 V HN 0.104 8.318 8.190 0.040 0.000 0.477 52 T N 7.017 121.598 114.554 0.046 0.000 2.812 52 T HA -0.175 4.162 4.350 -0.021 0.000 0.264 52 T C 0.181 174.882 174.700 0.002 0.000 1.042 52 T CA 2.126 64.223 62.100 -0.005 0.000 1.140 52 T CB 0.761 69.605 68.868 -0.039 0.000 0.870 52 T HN 0.741 8.925 8.240 0.076 0.102 0.445 53 E N -1.249 118.963 120.200 0.020 0.000 2.390 53 E HA 0.143 4.505 4.350 0.020 0.000 0.280 53 E C -2.701 173.927 176.600 0.048 0.000 0.992 53 E CA -1.028 55.385 56.400 0.022 0.000 0.790 53 E CB 3.030 32.732 29.700 0.002 0.000 1.248 53 E HN -0.481 7.899 8.360 0.034 0.000 0.447 54 I N 2.462 123.061 120.570 0.049 0.000 2.359 54 I HA 0.196 4.530 4.170 0.093 -0.108 0.294 54 I C -0.317 175.840 176.117 0.068 0.000 0.987 54 I CA -0.494 60.847 61.300 0.068 0.000 1.225 54 I CB 1.722 39.754 38.000 0.054 0.000 1.366 54 I HN 0.344 8.576 8.210 0.036 0.000 0.466 55 N N 8.361 127.124 118.700 0.104 0.000 3.228 55 N HA 0.123 4.907 4.740 0.073 0.000 0.289 55 N C -0.009 175.570 175.510 0.116 0.000 1.419 55 N CA -0.911 52.206 53.050 0.112 0.000 1.088 55 N CB -0.081 38.489 38.487 0.139 0.000 1.357 55 N HN 0.418 8.756 8.380 0.140 0.127 0.504 56 G N 3.643 112.479 108.800 0.060 0.000 2.559 56 G HA2 -0.453 3.517 3.960 0.016 0.000 0.282 56 G HA3 -0.453 3.516 3.960 0.014 0.000 0.282 56 G C -0.575 174.321 174.900 -0.007 0.000 1.177 56 G CA 1.301 46.413 45.100 0.021 0.000 0.960 56 G HN -0.292 7.982 8.290 0.052 0.047 0.540 57 N N 5.618 124.269 118.700 -0.082 0.000 2.409 57 N HA -0.161 4.544 4.740 -0.057 0.000 0.179 57 N C -0.399 175.050 175.510 -0.102 0.000 1.032 57 N CA 1.037 54.016 53.050 -0.119 0.000 0.898 57 N CB 0.813 39.180 38.487 -0.200 0.000 0.971 57 N HN 0.174 8.484 8.380 -0.118 0.000 0.441 58 H N 0.935 120.011 119.070 0.010 0.000 2.671 58 H HA 0.412 5.181 4.556 0.008 -0.208 0.372 58 H C -0.404 174.956 175.328 0.052 0.000 1.227 58 H CA 1.261 57.322 56.048 0.021 0.000 1.426 58 H CB 1.443 31.213 29.762 0.014 0.000 1.480 58 H HN -0.503 7.703 8.280 -0.066 0.034 0.611 59 V N 1.215 121.286 119.914 0.262 0.000 2.612 59 V HA 0.190 4.525 4.120 0.169 -0.113 0.301 59 V C -1.343 174.931 176.094 0.299 0.000 1.059 59 V CA -0.776 61.662 62.300 0.230 0.000 0.886 59 V CB 2.954 34.902 31.823 0.209 0.000 1.007 59 V HN 0.610 8.986 8.190 0.309 0.000 0.426 60 S N 8.592 124.384 115.700 0.153 0.000 2.489 60 S HA 0.731 5.215 4.470 -0.186 -0.125 0.277 60 S C -0.659 173.970 174.600 0.050 0.000 1.230 60 S CA 0.378 58.564 58.200 -0.023 0.000 1.053 60 S CB 0.650 63.803 63.200 -0.078 0.000 0.955 60 S HN 1.016 9.289 8.310 0.114 0.106 0.488 61 F N 1.631 121.587 119.950 0.011 0.000 2.579 61 F HA 0.793 5.497 4.527 -0.034 -0.198 0.324 61 F C -1.414 174.369 175.800 -0.029 0.000 1.058 61 F CA -3.329 54.652 58.000 -0.031 0.000 0.944 61 F CB 2.861 41.807 39.000 -0.090 0.000 1.245 61 F HN 1.102 8.440 8.300 -1.414 0.114 0.477 62 D N -0.554 119.891 120.400 0.075 0.000 2.253 62 D HA 0.270 4.973 4.640 -0.062 -0.100 0.249 62 D C -0.822 175.519 176.300 0.069 0.000 1.049 62 D CA -1.219 52.782 54.000 0.000 0.000 0.929 62 D CB 1.512 42.290 40.800 -0.038 0.000 1.176 62 D HN -0.055 8.382 8.370 0.112 0.000 0.437 63 L N 0.353 121.615 121.223 0.064 0.000 2.614 63 L HA 0.309 4.714 4.340 0.108 0.000 0.264 63 L C -2.076 174.863 176.870 0.114 0.000 0.940 63 L CA -0.118 54.784 54.840 0.104 0.000 0.903 63 L CB 3.893 46.033 42.059 0.135 0.000 1.306 63 L HN 0.349 8.607 8.230 0.046 0.000 0.410 64 M N 3.165 122.840 119.600 0.125 0.000 2.242 64 M HA 0.104 4.683 4.480 0.165 0.000 0.344 64 M C 1.107 177.446 176.300 0.066 0.000 1.140 64 M CA -0.074 55.301 55.300 0.125 0.000 1.160 64 M CB 0.984 33.661 32.600 0.128 0.000 1.491 64 M HN 0.178 8.535 8.290 0.111 0.000 0.459 65 K N 3.606 124.023 120.400 0.029 0.000 2.026 65 K HA -0.424 3.911 4.320 0.025 0.000 0.208 65 K C 1.837 178.450 176.600 0.021 0.000 1.048 65 K CA 4.025 60.320 56.287 0.014 0.000 0.929 65 K CB -0.206 32.282 32.500 -0.020 0.000 0.713 65 K HN 0.533 8.788 8.250 0.008 0.000 0.439 66 E N -2.427 117.782 120.200 0.014 0.000 2.072 66 E HA -0.168 4.190 4.350 0.013 0.000 0.191 66 E C 1.907 178.525 176.600 0.029 0.000 0.985 66 E CA 3.406 59.816 56.400 0.017 0.000 0.801 66 E CB -0.519 29.187 29.700 0.009 0.000 0.750 66 E HN 0.498 8.861 8.360 0.006 0.000 0.452 67 T N 1.493 116.071 114.554 0.041 0.000 2.867 67 T HA -0.296 4.077 4.350 0.038 0.000 0.268 67 T C 1.894 176.624 174.700 0.050 0.000 1.057 67 T CA 3.932 66.059 62.100 0.046 0.000 1.136 67 T CB -0.407 68.496 68.868 0.058 0.000 0.874 67 T HN -0.130 8.138 8.240 0.047 0.000 0.466 68 L N 2.500 123.757 121.223 0.058 0.000 2.017 68 L HA -0.214 4.174 4.340 0.079 0.000 0.208 68 L C 2.020 178.922 176.870 0.052 0.000 1.073 68 L CA 3.597 58.478 54.840 0.068 0.000 0.745 68 L CB -0.139 41.967 42.059 0.078 0.000 0.894 68 L HN 0.584 8.636 8.230 0.057 0.213 0.432 69 R N -1.322 119.202 120.500 0.040 0.000 2.075 69 R HA -0.250 4.110 4.340 0.033 0.000 0.232 69 R C 2.147 178.463 176.300 0.027 0.000 1.126 69 R CA 2.319 58.437 56.100 0.031 0.000 0.963 69 R CB -0.621 29.693 30.300 0.023 0.000 0.858 69 R HN -0.439 7.778 8.270 0.037 0.076 0.435 70 I N -1.414 119.171 120.570 0.026 0.000 2.226 70 I HA -0.267 3.913 4.170 0.017 0.000 0.245 70 I C 0.734 176.864 176.117 0.022 0.000 1.100 70 I CA 2.330 63.643 61.300 0.021 0.000 1.374 70 I CB 0.556 38.568 38.000 0.021 0.000 1.057 70 I HN 0.131 8.358 8.210 0.028 0.000 0.413 71 T N -0.159 114.412 114.554 0.029 0.000 2.793 71 T HA -0.033 4.330 4.350 0.022 0.000 0.299 71 T C -0.251 174.468 174.700 0.032 0.000 1.038 71 T CA -1.252 60.866 62.100 0.029 0.000 0.948 71 T CB 0.604 69.493 68.868 0.036 0.000 1.231 71 T HN -0.137 8.015 8.240 0.034 0.108 0.538 72 N N -1.027 117.693 118.700 0.033 0.000 2.320 72 N HA 0.111 4.871 4.740 0.034 0.000 0.237 72 N C 0.936 176.476 175.510 0.050 0.000 1.129 72 N CA -0.833 52.239 53.050 0.036 0.000 0.854 72 N CB -0.412 38.092 38.487 0.028 0.000 1.083 72 N HN 0.241 8.640 8.380 0.031 0.000 0.504 73 L N 0.274 121.533 121.223 0.061 0.000 2.093 73 L HA -0.162 4.231 4.340 0.089 0.000 0.208 73 L C 1.597 178.521 176.870 0.090 0.000 1.085 73 L CA 2.705 57.596 54.840 0.085 0.000 0.755 73 L CB -0.286 41.831 42.059 0.096 0.000 0.904 73 L HN 0.226 8.398 8.230 0.055 0.091 0.435 74 G N -2.289 106.561 108.800 0.083 0.000 2.532 74 G HA2 -0.432 3.599 3.960 0.120 0.000 0.222 74 G HA3 -0.432 3.571 3.960 0.073 0.000 0.222 74 G C -0.068 174.872 174.900 0.066 0.000 1.102 74 G CA 2.119 47.271 45.100 0.087 0.000 0.742 74 G HN -0.398 7.936 8.290 0.074 0.000 0.577 75 D N -0.907 119.525 120.400 0.053 0.000 2.309 75 D HA -0.247 4.417 4.640 0.039 0.000 0.212 75 D C 0.778 177.096 176.300 0.030 0.000 0.968 75 D CA 0.745 54.769 54.000 0.041 0.000 0.882 75 D CB -0.687 40.135 40.800 0.038 0.000 0.918 75 D HN -0.671 7.574 8.370 0.054 0.157 0.503 76 L N -0.197 121.037 121.223 0.017 0.000 2.485 76 L HA -0.262 4.076 4.340 -0.004 0.000 0.275 76 L C -0.771 176.062 176.870 -0.062 0.000 1.207 76 L CA 1.120 55.936 54.840 -0.039 0.000 0.855 76 L CB 0.306 42.293 42.059 -0.120 0.000 1.114 76 L HN -0.320 7.762 8.230 0.035 0.169 0.485 77 K N -0.442 119.933 120.400 -0.041 0.000 2.543 77 K HA 0.145 4.473 4.320 0.014 0.000 0.255 77 K C -1.520 175.089 176.600 0.015 0.000 0.934 77 K CA -1.739 54.549 56.287 0.002 0.000 0.810 77 K CB 2.708 35.229 32.500 0.034 0.000 1.315 77 K HN -0.182 8.053 8.250 -0.024 0.000 0.433 78 V N 1.546 121.481 119.914 0.036 0.000 2.872 78 V HA -0.451 3.680 4.120 0.018 0.000 0.307 78 V C 1.717 177.847 176.094 0.060 0.000 1.072 78 V CA 1.171 63.495 62.300 0.039 0.000 1.148 78 V CB -0.769 31.083 31.823 0.048 0.000 0.954 78 V HN 0.301 8.526 8.190 0.058 0.000 0.490 79 G N 6.506 115.350 108.800 0.073 0.000 2.225 79 G HA2 -0.455 3.603 3.960 0.163 0.000 0.254 79 G HA3 -0.455 3.576 3.960 0.118 0.000 0.254 79 G C -1.053 173.985 174.900 0.231 0.000 0.988 79 G CA -0.016 45.168 45.100 0.140 0.000 0.625 79 G HN 0.595 8.799 8.290 0.040 0.110 0.527 80 D N 0.063 120.574 120.400 0.185 0.000 2.326 80 D HA 0.305 5.145 4.640 0.334 0.000 0.251 80 D C -1.460 175.041 176.300 0.335 0.000 1.023 80 D CA -1.473 52.690 54.000 0.273 0.000 0.966 80 D CB 2.329 43.210 40.800 0.134 0.000 1.156 80 D HN -0.381 7.953 8.370 0.103 0.098 0.494 81 W N -2.187 119.109 121.300 -0.007 0.000 2.647 81 W HA 0.705 5.516 4.660 -0.013 -0.159 0.353 81 W C -0.452 176.031 176.519 -0.060 0.000 1.080 81 W CA -1.226 56.105 57.345 -0.023 0.000 1.208 81 W CB 2.845 32.295 29.460 -0.016 0.000 1.396 81 W HN -0.167 8.294 8.180 0.468 0.000 0.573 82 V N 0.144 120.089 119.914 0.052 0.000 3.001 82 V HA 0.278 4.380 4.120 -0.030 0.000 0.314 82 V C -2.033 174.000 176.094 -0.102 0.000 1.099 82 V CA -3.630 58.610 62.300 -0.100 0.000 0.989 82 V CB 4.508 36.102 31.823 -0.383 0.000 1.040 82 V HN 1.006 9.072 8.190 -0.000 0.124 0.434 83 N N 5.357 123.999 118.700 -0.096 0.000 2.415 83 N HA 0.020 4.746 4.740 -0.024 0.000 0.250 83 N C -0.904 174.514 175.510 -0.153 0.000 1.127 83 N CA -0.106 52.901 53.050 -0.072 0.000 0.945 83 N CB -0.252 38.220 38.487 -0.026 0.000 1.196 83 N HN 0.361 8.689 8.380 -0.086 0.000 0.499 84 V N 0.938 120.752 119.914 -0.166 0.000 2.483 84 V HA 0.872 5.086 4.120 -0.188 -0.207 0.295 84 V C -1.374 174.659 176.094 -0.102 0.000 1.035 84 V CA -2.389 59.800 62.300 -0.186 0.000 0.896 84 V CB 2.152 33.825 31.823 -0.251 0.000 0.986 84 V HN 0.642 8.673 8.190 -0.113 0.092 0.447 85 E N 4.111 124.272 120.200 -0.065 0.000 2.317 85 E HA 0.461 4.757 4.350 -0.090 0.000 0.270 85 E C -1.614 174.951 176.600 -0.058 0.000 0.885 85 E CA -2.754 53.607 56.400 -0.065 0.000 0.760 85 E CB 4.325 33.999 29.700 -0.043 0.000 1.227 85 E HN -0.111 8.229 8.360 -0.034 0.000 0.434 86 R N 3.551 124.008 120.500 -0.072 0.000 2.308 86 R HA 0.100 4.406 4.340 -0.057 0.000 0.305 86 R C -1.430 174.831 176.300 -0.066 0.000 1.053 86 R CA -0.257 55.803 56.100 -0.067 0.000 0.957 86 R CB 0.494 30.747 30.300 -0.079 0.000 1.022 86 R HN 0.353 8.572 8.270 -0.085 0.000 0.461 87 A N 3.939 126.722 122.820 -0.062 0.000 2.401 87 A HA 0.449 4.726 4.320 -0.071 0.000 0.310 87 A C -2.477 175.056 177.584 -0.085 0.000 1.075 87 A CA -1.099 50.898 52.037 -0.065 0.000 0.746 87 A CB 3.601 22.576 19.000 -0.043 0.000 1.277 87 A HN 0.548 8.665 8.150 -0.055 0.000 0.425 88 A N 0.789 123.540 122.820 -0.116 0.000 2.498 88 A HA 0.418 4.665 4.320 -0.121 0.000 0.298 88 A C -0.148 177.366 177.584 -0.117 0.000 1.075 88 A CA -0.870 51.066 52.037 -0.168 0.000 0.714 88 A CB 2.438 21.232 19.000 -0.342 0.000 1.299 88 A HN -0.026 8.058 8.150 -0.110 0.000 0.407 89 K N -1.017 119.365 120.400 -0.031 0.000 2.103 89 K HA -0.140 4.220 4.320 0.067 0.000 0.207 89 K C -0.396 176.302 176.600 0.162 0.000 1.048 89 K CA 1.959 58.309 56.287 0.105 0.000 0.930 89 K CB 0.188 32.826 32.500 0.230 0.000 0.716 89 K HN 0.146 8.385 8.250 -0.018 0.000 0.444 90 F N -4.882 115.068 119.950 -0.001 0.000 2.620 90 F HA 0.236 4.763 4.527 -0.000 0.000 0.320 90 F C -1.449 174.351 175.800 -0.001 0.000 1.069 90 F CA -2.124 55.876 58.000 -0.001 0.000 0.953 90 F CB 1.975 40.974 39.000 -0.000 0.000 1.322 90 F HN -0.875 7.258 8.300 -0.266 0.008 0.479 91 S N 1.363 117.074 115.700 0.018 0.000 2.503 91 S HA 0.126 4.442 4.470 -0.256 0.000 0.301 91 S C -0.333 174.310 174.600 0.072 0.000 1.087 91 S CA -0.492 57.659 58.200 -0.081 0.000 1.042 91 S CB 1.993 65.174 63.200 -0.031 0.000 1.043 91 S HN 0.024 8.442 8.310 0.181 0.000 0.489 92 D N 3.942 124.356 120.400 0.024 0.000 2.144 92 D HA -0.186 4.558 4.640 0.174 0.000 0.199 92 D C -0.550 175.791 176.300 0.068 0.000 0.984 92 D CA 1.674 55.728 54.000 0.091 0.000 0.834 92 D CB 0.277 41.104 40.800 0.045 0.000 0.955 92 D HN 0.266 8.596 8.370 -0.067 0.000 0.465 93 E N -4.218 116.004 120.200 0.037 0.000 2.271 93 E HA -0.290 4.072 4.350 0.020 0.000 0.223 93 E C -0.303 176.316 176.600 0.032 0.000 1.223 93 E CA 0.107 56.526 56.400 0.031 0.000 0.704 93 E CB -1.170 28.555 29.700 0.042 0.000 1.194 93 E HN 0.102 8.462 8.360 0.016 0.009 0.375 94 I N -2.141 118.446 120.570 0.028 0.000 2.226 94 I HA -0.288 3.900 4.170 0.030 0.000 0.245 94 I C 1.418 177.551 176.117 0.027 0.000 1.100 94 I CA 1.377 62.694 61.300 0.028 0.000 1.374 94 I CB 0.251 38.265 38.000 0.024 0.000 1.057 94 I HN -0.127 8.097 8.210 0.023 0.000 0.413 95 G N -1.730 107.087 108.800 0.028 0.000 2.163 95 G HA2 -0.101 3.878 3.960 0.032 0.000 0.207 95 G HA3 -0.101 3.881 3.960 0.038 0.000 0.207 95 G C -0.126 174.804 174.900 0.050 0.000 2.263 95 G CA -0.716 44.406 45.100 0.036 0.000 1.616 95 G HN -0.228 8.077 8.290 0.024 0.000 0.521 96 G N 1.293 110.126 108.800 0.054 0.000 2.725 96 G HA2 -0.193 3.795 3.960 0.047 0.000 0.220 96 G HA3 -0.193 3.807 3.960 0.067 0.000 0.220 96 G C -0.659 174.323 174.900 0.138 0.000 1.357 96 G CA -0.682 44.459 45.100 0.070 0.000 0.866 96 G HN -0.098 8.218 8.290 0.043 0.000 0.548 97 H N 0.000 119.069 119.070 -0.002 0.000 2.539 97 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 97 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 97 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 97 H HN 0.000 8.355 8.280 0.124 0.000 0.496