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 1mdk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPAKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 4.532 4.480 0.087 0.000 0.227 1 M C 0.000 176.366 176.300 0.111 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 V N 0.562 120.547 119.914 0.117 0.000 2.997 2 V HA 0.725 5.182 4.120 0.224 -0.202 0.311 2 V C -0.371 175.795 176.094 0.120 0.000 1.066 2 V CA -1.348 61.050 62.300 0.163 0.000 1.039 2 V CB 1.101 33.031 31.823 0.177 0.000 1.081 2 V HN 0.017 8.261 8.190 0.089 0.000 0.467 3 K N 3.013 123.491 120.400 0.130 0.000 2.589 3 K HA 0.234 4.595 4.320 0.068 0.000 0.253 3 K C -2.393 174.254 176.600 0.078 0.000 0.974 3 K CA -0.828 55.507 56.287 0.080 0.000 0.835 3 K CB 3.073 35.599 32.500 0.045 0.000 1.272 3 K HN 0.260 8.618 8.250 0.180 0.000 0.444 4 Q N 5.786 125.621 119.800 0.059 0.000 2.261 4 Q HA -0.006 4.358 4.340 0.039 0.000 0.252 4 Q C -0.943 175.069 176.000 0.020 0.000 0.915 4 Q CA -0.583 55.243 55.803 0.038 0.000 0.915 4 Q CB 1.188 29.946 28.738 0.033 0.000 1.204 4 Q HN 0.314 8.617 8.270 0.054 0.000 0.421 5 I N 5.944 126.516 120.570 0.004 0.000 2.336 5 I HA 0.195 4.381 4.170 0.026 0.000 0.292 5 I C -0.372 175.744 176.117 -0.001 0.000 0.991 5 I CA -2.306 59.002 61.300 0.014 0.000 1.227 5 I CB -0.540 37.483 38.000 0.039 0.000 1.366 5 I HN 0.132 8.332 8.210 -0.017 0.000 0.466 6 E N 4.879 125.084 120.200 0.010 0.000 2.447 6 E HA 0.092 4.441 4.350 -0.003 0.000 0.204 6 E C -1.051 175.553 176.600 0.008 0.000 0.977 6 E CA 0.358 56.761 56.400 0.005 0.000 0.950 6 E CB 1.660 31.365 29.700 0.008 0.000 0.975 6 E HN 0.535 8.906 8.360 0.018 0.000 0.496 7 S N -5.800 109.910 115.700 0.018 0.000 2.570 7 S HA 0.311 4.892 4.470 0.008 -0.106 0.270 7 S C -0.482 174.143 174.600 0.041 0.000 1.149 7 S CA -1.419 56.792 58.200 0.019 0.000 0.837 7 S CB 3.498 66.708 63.200 0.017 0.000 1.124 7 S HN -0.901 7.425 8.310 0.027 0.000 0.465 8 K N 1.188 121.606 120.400 0.031 0.000 2.218 8 K HA -0.400 3.961 4.320 0.068 0.000 0.205 8 K C 1.266 177.932 176.600 0.110 0.000 1.046 8 K CA 3.505 59.829 56.287 0.062 0.000 0.933 8 K CB -0.496 32.017 32.500 0.021 0.000 0.728 8 K HN 0.486 8.869 8.250 0.012 -0.126 0.454 9 T N -0.505 114.088 114.554 0.064 0.000 2.684 9 T HA -0.301 4.079 4.350 0.049 0.000 0.267 9 T C 1.527 176.257 174.700 0.050 0.000 1.036 9 T CA 3.799 65.929 62.100 0.050 0.000 1.148 9 T CB -0.690 68.195 68.868 0.028 0.000 0.863 9 T HN -0.156 8.082 8.240 0.044 0.029 0.436 10 A N 1.213 124.066 122.820 0.054 0.000 2.015 10 A HA -0.095 4.230 4.320 0.009 0.000 0.219 10 A C 1.568 179.179 177.584 0.044 0.000 1.163 10 A CA 2.192 54.250 52.037 0.035 0.000 0.646 10 A CB -0.954 18.066 19.000 0.032 0.000 0.806 10 A HN -0.506 7.676 8.150 0.054 0.000 0.448 11 F N 0.074 119.986 119.950 -0.063 0.000 2.010 11 F HA -0.504 3.960 4.527 -0.106 0.000 0.296 11 F C 1.270 177.004 175.800 -0.110 0.000 1.146 11 F CA 3.574 61.516 58.000 -0.097 0.000 1.181 11 F CB -0.018 38.924 39.000 -0.097 0.000 0.965 11 F HN -0.614 7.675 8.300 0.217 0.141 0.480 12 Q N -2.589 117.143 119.800 -0.113 0.000 2.061 12 Q HA -0.486 3.596 4.340 -0.430 0.000 0.204 12 Q C 2.634 178.507 176.000 -0.212 0.000 0.984 12 Q CA 3.522 59.189 55.803 -0.228 0.000 0.846 12 Q CB -0.323 28.394 28.738 -0.034 0.000 0.902 12 Q HN -0.489 7.889 8.270 0.180 0.000 0.421 13 E N -0.446 119.683 120.200 -0.118 0.000 2.118 13 E HA -0.375 3.926 4.350 -0.081 0.000 0.195 13 E C 2.241 178.765 176.600 -0.127 0.000 0.992 13 E CA 2.740 59.084 56.400 -0.093 0.000 0.804 13 E CB -0.319 29.352 29.700 -0.048 0.000 0.741 13 E HN -0.614 7.706 8.360 -0.066 0.000 0.458 14 A N 0.044 122.761 122.820 -0.173 0.000 1.877 14 A HA -0.248 4.009 4.320 -0.106 0.000 0.216 14 A C 2.240 179.701 177.584 -0.206 0.000 1.186 14 A CA 3.227 55.161 52.037 -0.172 0.000 0.620 14 A CB -0.770 18.115 19.000 -0.192 0.000 0.822 14 A HN 0.225 8.051 8.150 -0.184 0.213 0.443 15 L N -4.180 116.848 121.223 -0.325 0.000 2.046 15 L HA -0.421 3.794 4.340 -0.207 0.000 0.208 15 L C 2.201 178.980 176.870 -0.152 0.000 1.077 15 L CA 2.590 57.272 54.840 -0.263 0.000 0.747 15 L CB -0.485 41.346 42.059 -0.380 0.000 0.896 15 L HN -0.662 7.289 8.230 -0.464 0.000 0.432 16 D N -1.778 118.537 120.400 -0.141 0.000 2.097 16 D HA -0.289 4.308 4.640 -0.071 0.000 0.195 16 D C 2.282 178.543 176.300 -0.066 0.000 0.989 16 D CA 2.999 56.948 54.000 -0.085 0.000 0.827 16 D CB 0.540 41.297 40.800 -0.072 0.000 0.966 16 D HN -0.357 7.907 8.370 -0.176 0.000 0.456 17 A N -1.871 120.907 122.820 -0.070 0.000 2.167 17 A HA 0.048 4.344 4.320 -0.040 0.000 0.214 17 A C 1.035 178.588 177.584 -0.051 0.000 1.151 17 A CA 1.624 53.631 52.037 -0.051 0.000 0.735 17 A CB -0.519 18.454 19.000 -0.045 0.000 0.802 17 A HN 0.169 8.159 8.150 -0.086 0.109 0.467 18 A N -3.441 119.339 122.820 -0.067 0.000 2.216 18 A HA -0.172 4.112 4.320 -0.060 0.000 0.214 18 A C -0.076 177.479 177.584 -0.048 0.000 1.160 18 A CA 0.442 52.441 52.037 -0.063 0.000 0.725 18 A CB -0.141 18.812 19.000 -0.077 0.000 0.784 18 A HN -0.297 7.628 8.150 -0.085 0.174 0.472 19 G N -1.417 107.359 108.800 -0.040 0.000 2.527 19 G HA2 -0.500 3.445 3.960 -0.024 0.000 0.268 19 G HA3 -0.500 3.444 3.960 -0.026 0.000 0.268 19 G C -1.178 173.709 174.900 -0.022 0.000 1.175 19 G CA 1.043 46.127 45.100 -0.028 0.000 0.962 19 G HN -0.629 7.556 8.290 -0.044 0.078 0.560 20 D N 3.876 124.266 120.400 -0.016 0.000 2.469 20 D HA 0.074 4.713 4.640 -0.002 0.000 0.215 20 D C -0.156 176.139 176.300 -0.008 0.000 1.154 20 D CA -1.255 52.741 54.000 -0.006 0.000 0.832 20 D CB 0.260 41.059 40.800 -0.002 0.000 1.008 20 D HN 0.166 8.526 8.370 -0.017 0.000 0.506 21 K N -0.688 119.699 120.400 -0.022 0.000 2.149 21 K HA 0.002 4.309 4.320 -0.021 0.000 0.245 21 K C -0.229 176.351 176.600 -0.034 0.000 1.024 21 K CA 0.051 56.319 56.287 -0.033 0.000 0.899 21 K CB 0.808 33.275 32.500 -0.056 0.000 1.038 21 K HN -0.893 7.284 8.250 -0.027 0.056 0.496 22 L N -1.507 119.690 121.223 -0.044 0.000 2.479 22 L HA -0.163 4.197 4.340 0.034 0.000 0.270 22 L C -0.763 176.068 176.870 -0.066 0.000 1.236 22 L CA 0.884 55.715 54.840 -0.016 0.000 0.823 22 L CB 1.062 43.118 42.059 -0.005 0.000 1.098 22 L HN 0.343 8.542 8.230 -0.052 0.000 0.500 23 V N 0.118 120.034 119.914 0.003 0.000 2.559 23 V HA 0.449 4.704 4.120 -0.143 -0.221 0.289 23 V C -1.327 174.765 176.094 -0.005 0.000 1.036 23 V CA -1.393 60.893 62.300 -0.023 0.000 0.887 23 V CB 1.196 33.058 31.823 0.066 0.000 1.022 23 V HN -0.266 7.980 8.190 0.094 0.000 0.442 24 V N 8.206 128.074 119.914 -0.076 0.000 2.472 24 V HA 0.627 4.584 4.120 -0.565 -0.177 0.290 24 V C -1.013 175.231 176.094 0.250 0.000 1.037 24 V CA -2.166 60.056 62.300 -0.130 0.000 0.908 24 V CB 1.474 33.314 31.823 0.028 0.000 0.985 24 V HN 0.450 8.540 8.190 -0.166 0.000 0.454 25 V N 5.813 125.806 119.914 0.133 0.000 2.513 25 V HA 0.151 4.377 4.120 0.177 0.000 0.299 25 V C -2.215 173.775 176.094 -0.175 0.000 1.035 25 V CA -1.992 60.383 62.300 0.124 0.000 0.889 25 V CB 2.002 34.003 31.823 0.297 0.000 0.988 25 V HN 0.639 8.796 8.190 -0.056 0.000 0.440 26 D N 5.626 125.711 120.400 -0.526 0.000 2.454 26 D HA 0.218 4.257 4.640 -1.001 0.000 0.225 26 D C -1.516 174.446 176.300 -0.563 0.000 1.081 26 D CA -1.834 51.655 54.000 -0.850 0.000 0.864 26 D CB 0.582 40.605 40.800 -1.295 0.000 1.040 26 D HN -0.174 7.973 8.370 -0.371 0.000 0.517 27 F N 7.403 127.056 119.950 -0.495 0.000 2.605 27 F HA 0.134 4.529 4.527 -0.220 0.000 0.352 27 F C -0.815 174.793 175.800 -0.321 0.000 1.236 27 F CA -0.187 57.627 58.000 -0.311 0.000 1.267 27 F CB -0.761 38.086 39.000 -0.256 0.000 1.632 27 F HN -0.294 7.889 8.300 -0.194 0.000 0.639 28 S N 2.484 118.064 115.700 -0.200 0.000 2.578 28 S HA 0.273 4.627 4.470 -0.193 0.000 0.301 28 S C -1.875 172.632 174.600 -0.156 0.000 1.091 28 S CA -0.950 57.135 58.200 -0.192 0.000 1.032 28 S CB 3.497 66.572 63.200 -0.207 0.000 1.064 28 S HN -0.539 7.588 8.310 -0.253 0.031 0.508 29 A N 1.742 124.433 122.820 -0.215 0.000 2.301 29 A HA 0.126 4.391 4.320 -0.091 0.000 0.298 29 A C 0.042 177.464 177.584 -0.269 0.000 1.185 29 A CA -0.875 51.010 52.037 -0.253 0.000 0.830 29 A CB 1.377 20.057 19.000 -0.534 0.000 1.112 29 A HN 0.430 8.424 8.150 -0.260 0.000 0.508 30 T N 4.702 119.204 114.554 -0.087 0.000 2.915 30 T HA -0.221 4.094 4.350 -0.059 0.000 0.269 30 T C 0.753 175.453 174.700 0.001 0.000 1.071 30 T CA 2.517 64.601 62.100 -0.026 0.000 1.132 30 T CB 0.102 69.002 68.868 0.053 0.000 0.878 30 T HN 0.037 8.455 8.240 0.010 -0.173 0.479 31 W N -3.705 117.588 121.300 -0.011 0.000 3.139 31 W HA 0.126 4.783 4.660 -0.005 0.000 0.260 31 W C -1.251 175.265 176.519 -0.005 0.000 1.312 31 W CA -2.655 54.686 57.345 -0.007 0.000 1.606 31 W CB -0.802 28.654 29.460 -0.007 0.000 1.118 31 W HN -0.549 7.658 8.180 0.083 0.023 0.675 32 C N 2.960 121.698 119.300 -0.936 0.000 2.307 32 C HA 0.239 4.189 4.460 -0.851 0.000 0.340 32 C C 1.105 175.864 174.990 -0.386 0.000 1.275 32 C CA -0.259 58.208 59.018 -0.918 0.000 1.811 32 C CB 0.861 27.878 27.740 -1.205 0.000 2.372 32 C HN -0.613 6.877 8.230 -0.937 0.177 0.531 33 G N 4.426 113.089 108.800 -0.228 0.000 2.434 33 G HA2 -0.097 3.808 3.960 -0.091 0.000 0.214 33 G HA3 -0.097 3.820 3.960 -0.071 0.000 0.214 33 G C -1.476 173.357 174.900 -0.111 0.000 1.202 33 G CA 2.455 47.486 45.100 -0.115 0.000 0.788 33 G HN 0.724 8.886 8.290 -0.213 0.000 0.539 34 P HA -0.222 4.167 4.420 -0.051 0.000 0.217 34 P C -0.004 177.237 177.300 -0.097 0.000 1.148 34 P CA 2.408 65.455 63.100 -0.088 0.000 0.834 34 P CB -0.988 30.658 31.700 -0.090 0.000 0.783 35 A N -3.538 119.186 122.820 -0.160 0.000 1.835 35 A HA -0.242 4.001 4.320 -0.128 0.000 0.213 35 A C 1.667 179.186 177.584 -0.107 0.000 1.210 35 A CA 2.132 54.075 52.037 -0.157 0.000 0.605 35 A CB -0.556 18.301 19.000 -0.237 0.000 0.860 35 A HN -0.342 7.655 8.150 -0.224 0.019 0.447 36 K N -0.052 120.276 120.400 -0.121 0.000 2.281 36 K HA -0.311 3.981 4.320 -0.048 0.000 0.203 36 K C 2.303 178.901 176.600 -0.002 0.000 1.046 36 K CA 2.463 58.714 56.287 -0.060 0.000 0.938 36 K CB -0.226 32.232 32.500 -0.071 0.000 0.737 36 K HN -0.540 7.604 8.250 -0.177 0.000 0.458 37 M N 0.334 119.929 119.600 -0.008 0.000 2.446 37 M HA -0.255 4.250 4.480 0.042 0.000 0.263 37 M C 0.913 177.275 176.300 0.103 0.000 1.066 37 M CA 1.944 57.266 55.300 0.037 0.000 1.087 37 M CB -0.251 32.358 32.600 0.015 0.000 1.406 37 M HN 0.266 8.297 8.290 -0.045 0.231 0.459 38 I N -4.106 116.530 120.570 0.111 0.000 3.956 38 I HA -0.099 4.216 4.170 0.242 0.000 0.333 38 I C -0.089 176.216 176.117 0.314 0.000 1.302 38 I CA -0.128 61.298 61.300 0.210 0.000 1.122 38 I CB -1.410 36.697 38.000 0.177 0.000 1.013 38 I HN -0.175 7.921 8.210 0.061 0.151 0.405 39 K N 1.419 121.954 120.400 0.225 0.000 2.147 39 K HA -0.023 4.508 4.320 0.352 0.000 0.205 39 K C -0.598 176.171 176.600 0.282 0.000 1.049 39 K CA 4.494 60.936 56.287 0.259 0.000 0.936 39 K CB -2.204 30.379 32.500 0.139 0.000 0.722 39 K HN -0.125 8.035 8.250 0.146 0.177 0.446 40 P HA -0.082 4.386 4.420 0.079 0.000 0.226 40 P C -0.130 177.178 177.300 0.013 0.000 1.146 40 P CA 1.924 65.089 63.100 0.108 0.000 0.773 40 P CB -0.439 31.295 31.700 0.057 0.000 0.772 41 F N -4.059 115.969 119.950 0.130 0.000 2.287 41 F HA -0.077 4.482 4.527 0.053 0.000 0.276 41 F C 1.398 177.240 175.800 0.070 0.000 1.047 41 F CA 2.941 60.998 58.000 0.096 0.000 1.194 41 F CB 0.427 39.499 39.000 0.119 0.000 1.118 41 F HN -0.647 7.807 8.300 0.558 0.182 0.556 42 F N 0.691 120.784 119.950 0.238 0.000 2.063 42 F HA -0.592 3.915 4.527 -0.033 0.000 0.298 42 F C 1.209 176.906 175.800 -0.172 0.000 1.109 42 F CA 3.969 61.999 58.000 0.050 0.000 1.212 42 F CB 0.190 39.333 39.000 0.239 0.000 0.973 42 F HN -0.668 8.011 8.300 0.633 0.000 0.480 43 H N -1.358 117.675 119.070 -0.061 0.000 2.423 43 H HA -0.254 4.052 4.556 -0.417 0.000 0.297 43 H C 2.719 177.867 175.328 -0.299 0.000 1.075 43 H CA 2.730 58.644 56.048 -0.223 0.000 1.342 43 H CB 0.448 30.218 29.762 0.014 0.000 1.395 43 H HN -0.260 8.280 8.280 0.432 0.000 0.530 44 S N 1.372 116.950 115.700 -0.203 0.000 2.368 44 S HA -0.273 4.054 4.470 -0.238 0.000 0.225 44 S C 1.933 176.320 174.600 -0.356 0.000 1.030 44 S CA 3.543 61.593 58.200 -0.251 0.000 0.999 44 S CB -0.384 62.706 63.200 -0.183 0.000 0.844 44 S HN -0.517 7.688 8.310 0.003 0.107 0.459 45 L N 0.287 121.263 121.223 -0.411 0.000 2.351 45 L HA -0.367 3.918 4.340 -0.090 0.000 0.220 45 L C 1.759 178.420 176.870 -0.349 0.000 1.127 45 L CA 2.357 57.003 54.840 -0.324 0.000 0.786 45 L CB -1.130 40.670 42.059 -0.431 0.000 0.914 45 L HN 0.223 8.213 8.230 -0.401 0.000 0.443 46 S N -0.411 114.938 115.700 -0.585 0.000 2.400 46 S HA -0.332 4.181 4.470 0.071 0.000 0.232 46 S C 1.509 176.049 174.600 -0.099 0.000 1.025 46 S CA 3.368 61.412 58.200 -0.261 0.000 0.993 46 S CB -0.590 62.350 63.200 -0.433 0.000 0.808 46 S HN -0.060 7.589 8.310 -0.762 0.204 0.478 47 E N -1.556 118.544 120.200 -0.167 0.000 2.400 47 E HA -0.031 4.274 4.350 -0.074 0.000 0.195 47 E C 1.374 177.909 176.600 -0.108 0.000 1.012 47 E CA 1.016 57.351 56.400 -0.108 0.000 0.875 47 E CB 0.054 29.684 29.700 -0.117 0.000 0.859 47 E HN -0.089 7.999 8.360 -0.253 0.121 0.498 48 K N -0.878 119.444 120.400 -0.129 0.000 2.323 48 K HA -0.062 4.109 4.320 -0.249 0.000 0.197 48 K C 0.707 177.046 176.600 -0.434 0.000 1.043 48 K CA 1.167 57.300 56.287 -0.256 0.000 0.997 48 K CB 1.379 33.737 32.500 -0.237 0.000 0.807 48 K HN -0.752 7.270 8.250 -0.119 0.156 0.497 49 Y N -0.143 120.192 120.300 0.058 0.000 2.511 49 Y HA 0.229 4.821 4.550 0.070 0.000 0.356 49 Y C -0.600 175.374 175.900 0.123 0.000 1.002 49 Y CA -1.760 56.410 58.100 0.118 0.000 1.127 49 Y CB 0.457 39.056 38.460 0.230 0.000 1.137 49 Y HN 0.133 8.391 8.280 0.126 0.097 0.652 50 S N 0.353 116.135 115.700 0.137 0.000 2.547 50 S HA -0.216 4.323 4.470 0.114 0.000 0.235 50 S C 1.212 175.857 174.600 0.075 0.000 0.980 50 S CA 1.591 59.847 58.200 0.093 0.000 0.941 50 S CB 0.439 63.659 63.200 0.033 0.000 0.763 50 S HN -0.065 8.275 8.310 0.050 0.000 0.532 51 N N -0.848 117.916 118.700 0.106 0.000 2.270 51 N HA 0.177 4.934 4.740 0.027 0.000 0.198 51 N C -1.555 173.955 175.510 -0.000 0.000 1.117 51 N CA 0.085 53.170 53.050 0.058 0.000 0.845 51 N CB 0.398 38.937 38.487 0.088 0.000 0.980 51 N HN -0.179 8.215 8.380 0.174 0.091 0.486 52 V N -1.772 118.111 119.914 -0.051 0.000 2.715 52 V HA 0.085 4.055 4.120 -0.251 0.000 0.310 52 V C -1.237 174.511 176.094 -0.576 0.000 1.054 52 V CA -1.733 60.367 62.300 -0.333 0.000 0.928 52 V CB 3.120 34.662 31.823 -0.470 0.000 1.007 52 V HN -0.443 7.596 8.190 0.050 0.181 0.437 53 I N 3.392 123.608 120.570 -0.589 0.000 2.336 53 I HA 0.160 4.149 4.170 -0.302 0.000 0.292 53 I C -1.321 174.418 176.117 -0.630 0.000 0.991 53 I CA -2.689 58.346 61.300 -0.442 0.000 1.227 53 I CB -0.401 37.479 38.000 -0.201 0.000 1.366 53 I HN -0.054 7.873 8.210 -0.472 0.000 0.466 54 F N 5.865 125.805 119.950 -0.018 0.000 2.458 54 F HA 0.617 5.393 4.527 0.134 -0.168 0.336 54 F C -0.886 175.016 175.800 0.171 0.000 1.114 54 F CA -1.386 56.633 58.000 0.032 0.000 0.987 54 F CB 2.376 41.182 39.000 -0.322 0.000 1.130 54 F HN -0.210 8.062 8.300 -0.046 0.000 0.458 55 L N -0.156 121.352 121.223 0.475 0.000 2.260 55 L HA 0.912 5.570 4.340 0.201 -0.197 0.265 55 L C -0.883 176.128 176.870 0.235 0.000 1.015 55 L CA -2.016 52.979 54.840 0.258 0.000 0.826 55 L CB 3.959 46.095 42.059 0.129 0.000 1.373 55 L HN 0.643 9.255 8.230 0.636 0.000 0.450 56 E N -1.069 119.162 120.200 0.052 0.000 2.331 56 E HA 0.390 4.775 4.350 -0.160 -0.130 0.275 56 E C -2.151 174.322 176.600 -0.210 0.000 0.895 56 E CA -0.792 55.564 56.400 -0.073 0.000 0.753 56 E CB 4.198 33.917 29.700 0.032 0.000 1.216 56 E HN -0.142 8.239 8.360 0.035 0.000 0.434 57 V N 3.479 123.172 119.914 -0.368 0.000 2.888 57 V HA 0.304 4.271 4.120 -0.255 0.000 0.309 57 V C -1.696 174.254 176.094 -0.239 0.000 1.114 57 V CA -1.421 60.636 62.300 -0.405 0.000 0.940 57 V CB 4.038 35.292 31.823 -0.948 0.000 1.021 57 V HN 0.068 8.022 8.190 -0.394 0.000 0.426 58 D N 4.895 125.226 120.400 -0.115 0.000 2.428 58 D HA 0.320 4.944 4.640 -0.028 0.000 0.221 58 D C 1.086 177.406 176.300 0.032 0.000 1.123 58 D CA -1.743 52.243 54.000 -0.023 0.000 0.869 58 D CB 0.987 41.793 40.800 0.010 0.000 1.032 58 D HN 0.461 8.768 8.370 -0.106 0.000 0.506 59 V N 2.768 122.725 119.914 0.072 0.000 3.026 59 V HA -0.269 3.939 4.120 0.148 0.000 0.265 59 V C -0.208 175.956 176.094 0.117 0.000 1.121 59 V CA 1.778 64.153 62.300 0.124 0.000 1.142 59 V CB -0.294 31.607 31.823 0.129 0.000 0.730 59 V HN 0.281 8.499 8.190 0.046 0.000 0.503 60 D N -1.534 118.948 120.400 0.137 0.000 2.431 60 D HA -0.002 4.707 4.640 0.115 0.000 0.235 60 D C 0.943 177.284 176.300 0.069 0.000 0.980 60 D CA 3.051 57.131 54.000 0.133 0.000 0.912 60 D CB 0.762 41.697 40.800 0.226 0.000 1.056 60 D HN -0.660 7.841 8.370 0.136 -0.050 0.494 61 D N -0.167 120.271 120.400 0.062 0.000 2.354 61 D HA 0.013 4.666 4.640 0.022 0.000 0.209 61 D C 0.175 176.487 176.300 0.020 0.000 1.015 61 D CA 0.573 54.592 54.000 0.032 0.000 0.867 61 D CB 1.320 42.139 40.800 0.032 0.000 0.933 61 D HN 0.043 8.818 8.370 0.078 -0.358 0.520 62 A N -0.042 122.791 122.820 0.022 0.000 2.985 62 A HA 0.530 4.981 4.320 0.003 -0.130 0.303 62 A C -0.848 176.746 177.584 0.017 0.000 1.048 62 A CA -1.570 50.472 52.037 0.008 0.000 1.016 62 A CB -0.095 18.898 19.000 -0.012 0.000 1.118 62 A HN -0.060 8.070 8.150 0.035 0.040 0.529 63 Q N -1.229 118.583 119.800 0.019 0.000 2.443 63 Q HA -0.406 3.954 4.340 0.033 0.000 0.213 63 Q C 0.469 176.469 176.000 -0.001 0.000 0.982 63 Q CA 2.845 58.659 55.803 0.018 0.000 0.894 63 Q CB -0.425 28.320 28.738 0.012 0.000 0.947 63 Q HN 0.336 8.557 8.270 0.018 0.059 0.480 64 D N -1.277 119.117 120.400 -0.010 0.000 2.123 64 D HA -0.230 4.394 4.640 -0.026 0.000 0.200 64 D C 1.677 177.939 176.300 -0.063 0.000 0.976 64 D CA 2.617 56.600 54.000 -0.029 0.000 0.831 64 D CB -1.016 39.770 40.800 -0.024 0.000 0.974 64 D HN 0.085 8.376 8.370 -0.006 0.075 0.469 65 V N 1.037 120.909 119.914 -0.069 0.000 2.323 65 V HA -0.320 3.620 4.120 -0.300 0.000 0.244 65 V C 2.010 178.089 176.094 -0.025 0.000 1.041 65 V CA 2.947 65.157 62.300 -0.149 0.000 1.025 65 V CB -0.857 30.875 31.823 -0.152 0.000 0.656 65 V HN -0.334 7.833 8.190 -0.040 0.000 0.451 66 A N -0.570 122.299 122.820 0.083 0.000 1.972 66 A HA -0.335 3.976 4.320 -0.015 0.000 0.219 66 A C 2.354 179.905 177.584 -0.056 0.000 1.169 66 A CA 3.124 55.183 52.037 0.037 0.000 0.635 66 A CB -0.864 18.182 19.000 0.077 0.000 0.810 66 A HN -0.296 7.904 8.150 0.082 0.000 0.446 67 S N -1.029 114.648 115.700 -0.040 0.000 2.356 67 S HA -0.262 4.183 4.470 -0.041 0.000 0.223 67 S C 2.740 177.303 174.600 -0.060 0.000 1.032 67 S CA 3.302 61.475 58.200 -0.045 0.000 1.005 67 S CB -0.589 62.592 63.200 -0.031 0.000 0.867 67 S HN 0.065 8.234 8.310 -0.024 0.127 0.449 68 E N 2.898 123.051 120.200 -0.078 0.000 2.110 68 E HA -0.244 4.078 4.350 -0.048 0.000 0.193 68 E C 0.699 177.253 176.600 -0.077 0.000 0.988 68 E CA 2.198 58.552 56.400 -0.077 0.000 0.804 68 E CB -0.207 29.424 29.700 -0.116 0.000 0.745 68 E HN -0.465 7.843 8.360 -0.086 0.000 0.458 69 A N -3.443 119.305 122.820 -0.121 0.000 2.251 69 A HA 0.102 4.386 4.320 -0.060 0.000 0.209 69 A C -0.760 176.728 177.584 -0.159 0.000 1.187 69 A CA -0.080 51.873 52.037 -0.140 0.000 0.823 69 A CB 0.434 19.265 19.000 -0.282 0.000 0.846 69 A HN -0.395 7.585 8.150 -0.139 0.087 0.486 70 E N -4.626 115.500 120.200 -0.123 0.000 2.228 70 E HA -0.455 3.854 4.350 -0.079 -0.006 0.213 70 E C -1.506 175.009 176.600 -0.142 0.000 1.282 70 E CA 0.430 56.769 56.400 -0.101 0.000 0.707 70 E CB -2.582 27.077 29.700 -0.068 0.000 1.150 70 E HN -0.215 7.868 8.360 -0.104 0.215 0.362 71 V N -1.517 118.277 119.914 -0.200 0.000 2.555 71 V HA -0.182 3.787 4.120 -0.253 0.000 0.286 71 V C 0.084 176.104 176.094 -0.124 0.000 1.044 71 V CA 1.515 63.672 62.300 -0.238 0.000 1.026 71 V CB 0.202 31.797 31.823 -0.381 0.000 0.981 71 V HN -0.401 7.670 8.190 -0.198 0.000 0.480 72 K N 5.290 125.629 120.400 -0.100 0.000 2.483 72 K HA 0.155 4.453 4.320 -0.037 0.000 0.206 72 K C -1.110 175.464 176.600 -0.044 0.000 1.086 72 K CA -0.497 55.758 56.287 -0.052 0.000 1.052 72 K CB 0.671 33.147 32.500 -0.040 0.000 0.904 72 K HN 0.426 8.605 8.250 -0.118 0.000 0.557 73 A N -0.611 122.170 122.820 -0.066 0.000 2.517 73 A HA 0.293 4.590 4.320 -0.039 0.000 0.297 73 A C -2.513 175.019 177.584 -0.085 0.000 1.050 73 A CA 0.342 52.345 52.037 -0.056 0.000 0.694 73 A CB 2.281 21.257 19.000 -0.039 0.000 1.277 73 A HN -0.515 7.575 8.150 -0.099 0.000 0.400 74 T N -0.845 113.657 114.554 -0.086 0.000 2.887 74 T HA 0.520 4.857 4.350 -0.156 -0.080 0.288 74 T C -1.702 172.921 174.700 -0.128 0.000 1.021 74 T CA -3.780 58.243 62.100 -0.129 0.000 1.000 74 T CB 1.846 70.635 68.868 -0.131 0.000 1.034 74 T HN -0.208 7.989 8.240 -0.071 0.000 0.467 75 P HA 0.159 4.610 4.420 -0.306 -0.214 0.278 75 P C -1.252 175.794 177.300 -0.422 0.000 1.238 75 P CA -0.810 62.079 63.100 -0.352 0.000 0.794 75 P CB 1.080 32.484 31.700 -0.493 0.000 0.955 76 T N 2.698 116.973 114.554 -0.466 0.000 2.791 76 T HA 0.343 4.516 4.350 -0.295 0.000 0.288 76 T C -0.918 173.470 174.700 -0.519 0.000 0.999 76 T CA -0.890 60.977 62.100 -0.389 0.000 0.952 76 T CB 1.330 69.998 68.868 -0.332 0.000 0.938 76 T HN -0.218 7.794 8.240 -0.381 0.000 0.444 77 F N 7.653 127.411 119.950 -0.318 0.000 2.411 77 F HA 0.539 5.119 4.527 -0.319 -0.245 0.355 77 F C -0.646 174.980 175.800 -0.290 0.000 1.117 77 F CA -0.963 56.775 58.000 -0.437 0.000 1.139 77 F CB 0.728 39.204 39.000 -0.875 0.000 1.120 77 F HN 0.373 8.377 8.300 -0.337 0.095 0.493 78 Q N 1.322 121.092 119.800 -0.051 0.000 2.337 78 Q HA 0.414 4.791 4.340 0.062 0.000 0.266 78 Q C -1.250 174.601 176.000 -0.248 0.000 1.023 78 Q CA -1.328 54.462 55.803 -0.021 0.000 0.829 78 Q CB 3.727 32.559 28.738 0.155 0.000 1.306 78 Q HN 0.159 8.426 8.270 -0.005 0.000 0.449 79 F N 1.154 120.946 119.950 -0.264 0.000 2.444 79 F HA 0.804 5.562 4.527 0.026 -0.214 0.342 79 F C -0.735 174.799 175.800 -0.445 0.000 1.121 79 F CA -1.430 56.467 58.000 -0.171 0.000 0.997 79 F CB 2.108 41.065 39.000 -0.071 0.000 1.130 79 F HN 0.526 8.920 8.300 0.157 0.000 0.454 80 F N 2.371 122.430 119.950 0.181 0.000 2.593 80 F HA 0.802 5.583 4.527 0.136 -0.173 0.320 80 F C -1.628 174.212 175.800 0.067 0.000 1.060 80 F CA -1.641 56.428 58.000 0.114 0.000 0.940 80 F CB 5.153 44.188 39.000 0.058 0.000 1.268 80 F HN 0.869 9.205 8.300 0.242 0.110 0.475 81 K N -1.753 118.798 120.400 0.251 0.000 2.589 81 K HA 0.331 4.711 4.320 0.100 0.000 0.253 81 K C -0.332 176.325 176.600 0.096 0.000 0.974 81 K CA -0.287 56.077 56.287 0.128 0.000 0.835 81 K CB 3.078 35.635 32.500 0.095 0.000 1.272 81 K HN 0.841 9.165 8.250 0.306 0.110 0.444 82 K N 5.261 125.691 120.400 0.049 0.000 3.088 82 K HA -0.348 3.974 4.320 0.004 0.000 0.273 82 K C -0.188 176.430 176.600 0.029 0.000 1.111 82 K CA 1.360 57.662 56.287 0.026 0.000 0.803 82 K CB -1.492 31.026 32.500 0.030 0.000 1.226 82 K HN 1.140 9.410 8.250 0.034 0.000 0.485 83 G N -6.120 102.697 108.800 0.029 0.000 2.159 83 G HA2 -0.426 3.479 3.960 -0.093 0.000 0.256 83 G HA3 -0.426 3.524 3.960 -0.018 0.000 0.256 83 G C -0.762 174.216 174.900 0.130 0.000 0.977 83 G CA -0.080 45.024 45.100 0.006 0.000 0.652 83 G HN 0.228 8.510 8.290 0.035 0.029 0.531 84 Q N -0.323 119.595 119.800 0.198 0.000 2.345 84 Q HA 0.186 4.664 4.340 0.231 0.000 0.268 84 Q C -1.273 174.916 176.000 0.315 0.000 1.054 84 Q CA -1.612 54.328 55.803 0.228 0.000 0.835 84 Q CB 2.784 31.599 28.738 0.128 0.000 1.339 84 Q HN -0.031 8.134 8.270 0.168 0.205 0.447 85 K N 4.665 125.220 120.400 0.259 0.000 2.174 85 K HA 0.118 4.478 4.320 -0.212 -0.167 0.275 85 K C -0.126 176.469 176.600 -0.007 0.000 1.015 85 K CA 0.163 56.455 56.287 0.008 0.000 0.933 85 K CB 0.589 33.076 32.500 -0.022 0.000 1.025 85 K HN 0.394 8.791 8.250 0.245 0.000 0.463 86 V N 0.747 120.632 119.914 -0.049 0.000 3.480 86 V HA 0.522 4.639 4.120 -0.006 0.000 0.263 86 V C -0.536 175.531 176.094 -0.045 0.000 1.442 86 V CA -1.067 61.224 62.300 -0.016 0.000 1.053 86 V CB 2.009 33.839 31.823 0.012 0.000 0.846 86 V HN 0.324 8.444 8.190 -0.116 0.000 0.440 87 G N 0.121 108.894 108.800 -0.045 0.000 2.451 87 G HA2 0.123 4.059 3.960 -0.040 0.000 0.292 87 G HA3 0.123 3.989 3.960 -0.155 0.000 0.292 87 G C -3.269 171.682 174.900 0.085 0.000 1.427 87 G CA 0.405 45.474 45.100 -0.052 0.000 0.792 87 G HN -0.862 7.399 8.290 -0.048 0.000 0.498 88 E N -3.109 117.172 120.200 0.134 0.000 2.389 88 E HA 0.625 5.387 4.350 0.478 -0.125 0.281 88 E C -2.129 174.653 176.600 0.303 0.000 1.072 88 E CA -0.460 56.090 56.400 0.250 0.000 0.845 88 E CB 3.573 33.320 29.700 0.078 0.000 1.239 88 E HN -0.013 8.395 8.360 0.080 0.000 0.434 89 F N -2.785 117.325 119.950 0.267 0.000 2.669 89 F HA 0.375 4.969 4.527 0.112 0.000 0.315 89 F C -2.492 173.468 175.800 0.266 0.000 1.109 89 F CA -0.391 57.727 58.000 0.197 0.000 1.028 89 F CB 2.097 41.189 39.000 0.153 0.000 1.287 89 F HN 0.628 8.829 8.300 0.017 0.108 0.452 90 S N 2.559 118.463 115.700 0.339 0.000 2.713 90 S HA 0.730 5.364 4.470 0.114 -0.095 0.296 90 S C -0.309 174.511 174.600 0.367 0.000 1.114 90 S CA -1.208 57.123 58.200 0.218 0.000 0.997 90 S CB 2.623 65.852 63.200 0.049 0.000 1.249 90 S HN -0.024 8.473 8.310 0.311 0.000 0.534 91 G N -1.459 107.472 108.800 0.220 0.000 3.190 91 G HA2 -0.214 3.814 3.960 0.113 0.000 0.686 91 G HA3 -0.214 3.862 3.960 0.193 0.000 0.686 91 G C -0.960 174.094 174.900 0.256 0.000 1.033 91 G CA -0.397 44.820 45.100 0.194 0.000 0.797 91 G HN -0.454 7.904 8.290 0.114 0.000 0.567 92 A N 3.438 126.350 122.820 0.154 0.000 2.569 92 A HA -0.254 4.194 4.320 0.215 0.000 0.288 92 A C -0.953 176.708 177.584 0.127 0.000 1.326 92 A CA 0.691 52.816 52.037 0.146 0.000 0.978 92 A CB -1.289 17.741 19.000 0.050 0.000 1.054 92 A HN 0.333 8.540 8.150 0.096 0.000 0.558 93 N N 5.546 124.376 118.700 0.216 0.000 2.752 93 N HA 0.155 4.892 4.740 -0.006 0.000 0.260 93 N C 0.189 175.723 175.510 0.039 0.000 1.562 93 N CA -0.673 52.427 53.050 0.082 0.000 0.788 93 N CB 1.129 39.645 38.487 0.047 0.000 1.192 93 N HN -0.301 8.319 8.380 0.400 0.000 0.503 94 K N 1.950 122.307 120.400 -0.072 0.000 2.148 94 K HA -0.274 4.022 4.320 -0.040 0.000 0.204 94 K C 1.123 177.704 176.600 -0.032 0.000 1.050 94 K CA 2.688 58.916 56.287 -0.099 0.000 0.942 94 K CB -0.615 31.628 32.500 -0.429 0.000 0.724 94 K HN 0.284 8.451 8.250 -0.139 0.000 0.446 95 E N 0.088 120.250 120.200 -0.063 0.000 2.150 95 E HA -0.246 4.134 4.350 0.050 0.000 0.193 95 E C 1.960 178.543 176.600 -0.029 0.000 0.985 95 E CA 2.617 59.011 56.400 -0.010 0.000 0.814 95 E CB -0.646 29.036 29.700 -0.030 0.000 0.752 95 E HN -0.047 8.228 8.360 -0.115 0.017 0.466 96 K N -0.047 120.298 120.400 -0.091 0.000 2.148 96 K HA -0.230 3.979 4.320 -0.186 0.000 0.204 96 K C 1.850 178.422 176.600 -0.047 0.000 1.050 96 K CA 3.113 59.281 56.287 -0.199 0.000 0.942 96 K CB -0.127 32.045 32.500 -0.547 0.000 0.724 96 K HN 0.086 8.422 8.250 -0.094 -0.143 0.446 97 L N -3.004 118.278 121.223 0.098 0.000 2.081 97 L HA -0.419 4.181 4.340 0.434 0.000 0.212 97 L C 1.809 178.763 176.870 0.140 0.000 1.080 97 L CA 2.974 57.940 54.840 0.210 0.000 0.754 97 L CB -0.552 41.565 42.059 0.096 0.000 0.893 97 L HN -0.552 7.599 8.230 0.055 0.112 0.433 98 E N -0.653 119.597 120.200 0.083 0.000 2.015 98 E HA -0.396 3.979 4.350 0.042 0.000 0.191 98 E C 1.718 178.327 176.600 0.015 0.000 0.991 98 E CA 3.164 59.603 56.400 0.064 0.000 0.802 98 E CB -0.208 29.555 29.700 0.106 0.000 0.759 98 E HN -0.638 7.650 8.360 0.075 0.117 0.447 99 A N -1.656 121.159 122.820 -0.009 0.000 1.902 99 A HA -0.326 3.979 4.320 -0.026 0.000 0.217 99 A C 2.416 179.959 177.584 -0.069 0.000 1.181 99 A CA 3.164 55.175 52.037 -0.044 0.000 0.623 99 A CB -0.547 18.406 19.000 -0.078 0.000 0.818 99 A HN -0.566 7.577 8.150 -0.012 0.000 0.443 100 T N 1.013 115.524 114.554 -0.070 0.000 2.737 100 T HA -0.348 3.885 4.350 -0.195 0.000 0.265 100 T C 1.731 176.371 174.700 -0.100 0.000 1.038 100 T CA 5.343 67.362 62.100 -0.136 0.000 1.144 100 T CB -0.294 68.516 68.868 -0.096 0.000 0.866 100 T HN 0.168 8.381 8.240 -0.045 0.000 0.434 101 I N 1.156 121.746 120.570 0.033 0.000 2.142 101 I HA -0.631 3.610 4.170 0.118 0.000 0.240 101 I C 1.378 177.453 176.117 -0.069 0.000 1.078 101 I CA 4.012 65.324 61.300 0.020 0.000 1.343 101 I CB -0.015 37.938 38.000 -0.078 0.000 1.046 101 I HN -0.200 8.061 8.210 0.084 0.000 0.405 102 N N -1.721 116.930 118.700 -0.081 0.000 2.443 102 N HA -0.292 4.425 4.740 -0.038 0.000 0.184 102 N C 1.228 176.716 175.510 -0.036 0.000 1.037 102 N CA 2.559 55.584 53.050 -0.042 0.000 0.896 102 N CB 0.068 38.553 38.487 -0.003 0.000 0.959 102 N HN -0.380 7.953 8.380 -0.079 0.000 0.442 103 E N -0.862 119.303 120.200 -0.059 0.000 2.014 103 E HA -0.108 4.212 4.350 -0.050 0.000 0.190 103 E C 0.656 177.220 176.600 -0.059 0.000 0.980 103 E CA 1.827 58.187 56.400 -0.067 0.000 0.807 103 E CB 0.214 29.852 29.700 -0.104 0.000 0.770 103 E HN -0.775 7.359 8.360 -0.071 0.183 0.451 104 L N -0.166 121.013 121.223 -0.073 0.000 2.688 104 L HA 0.132 4.449 4.340 -0.039 0.000 0.234 104 L C 0.124 176.987 176.870 -0.011 0.000 1.192 104 L CA -0.376 54.438 54.840 -0.044 0.000 0.984 104 L CB -0.497 41.526 42.059 -0.061 0.000 1.232 104 L HN -0.576 7.592 8.230 -0.103 0.000 0.465 105 V N 0.000 119.904 119.914 -0.016 0.000 2.409 105 V HA 0.000 4.116 4.120 -0.007 0.000 0.244 105 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 105 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 105 V HN 0.000 8.074 8.190 -0.027 0.100 0.556