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 1tru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP 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 4.510 4.480 0.050 0.000 0.227 1 M C 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.338 55.300 0.063 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 V N -2.494 117.473 119.914 0.089 0.000 3.114 2 V HA 0.926 5.363 4.120 0.165 -0.218 0.308 2 V C -0.828 175.326 176.094 0.099 0.000 1.168 2 V CA -1.368 61.010 62.300 0.130 0.000 1.015 2 V CB 2.963 34.881 31.823 0.158 0.000 1.050 2 V HN 0.049 8.278 8.190 0.065 0.000 0.433 3 K N 3.060 123.523 120.400 0.106 0.000 2.588 3 K HA 0.333 4.693 4.320 0.066 0.000 0.250 3 K C -1.814 174.834 176.600 0.080 0.000 0.972 3 K CA -0.596 55.734 56.287 0.072 0.000 0.821 3 K CB 3.024 35.547 32.500 0.039 0.000 1.249 3 K HN 0.097 8.430 8.250 0.139 0.000 0.442 4 Q N 7.565 127.409 119.800 0.073 0.000 2.295 4 Q HA 0.045 4.586 4.340 0.075 -0.156 0.259 4 Q C -0.714 175.324 176.000 0.063 0.000 0.976 4 Q CA -0.134 55.710 55.803 0.068 0.000 0.923 4 Q CB 0.666 29.439 28.738 0.058 0.000 1.185 4 Q HN 0.333 8.643 8.270 0.067 0.000 0.410 5 I N 8.536 129.150 120.570 0.072 0.000 2.308 5 I HA 0.019 4.241 4.170 0.087 0.000 0.293 5 I C -0.432 175.729 176.117 0.073 0.000 1.078 5 I CA -2.024 59.331 61.300 0.092 0.000 1.292 5 I CB -2.039 36.052 38.000 0.152 0.000 1.423 5 I HN -0.149 8.102 8.210 0.069 0.000 0.493 6 E N 5.569 125.805 120.200 0.060 0.000 2.400 6 E HA 0.036 4.412 4.350 0.043 0.000 0.195 6 E C -0.695 175.929 176.600 0.040 0.000 1.012 6 E CA 0.965 57.392 56.400 0.045 0.000 0.875 6 E CB 1.256 30.978 29.700 0.036 0.000 0.859 6 E HN 0.191 8.586 8.360 0.059 0.000 0.498 7 S N -6.040 109.690 115.700 0.051 0.000 2.588 7 S HA 0.204 4.983 4.470 0.022 -0.296 0.269 7 S C -0.570 174.070 174.600 0.066 0.000 1.157 7 S CA -1.229 56.995 58.200 0.039 0.000 0.824 7 S CB 2.901 66.119 63.200 0.030 0.000 1.126 7 S HN -0.986 7.330 8.310 0.067 0.034 0.464 8 K N 1.680 122.105 120.400 0.041 0.000 2.286 8 K HA -0.384 3.994 4.320 0.096 0.000 0.203 8 K C 1.208 177.890 176.600 0.136 0.000 1.045 8 K CA 3.725 60.060 56.287 0.080 0.000 0.935 8 K CB -0.123 32.391 32.500 0.023 0.000 0.737 8 K HN 0.394 8.815 8.250 0.013 -0.164 0.460 9 T N -0.799 113.805 114.554 0.084 0.000 2.622 9 T HA -0.362 4.026 4.350 0.062 0.000 0.266 9 T C 1.302 176.046 174.700 0.074 0.000 1.047 9 T CA 5.088 67.229 62.100 0.067 0.000 1.159 9 T CB -0.735 68.158 68.868 0.042 0.000 0.863 9 T HN -0.056 8.177 8.240 0.061 0.043 0.422 10 A N 0.264 123.130 122.820 0.077 0.000 2.019 10 A HA -0.201 4.137 4.320 0.030 0.000 0.219 10 A C 1.858 179.486 177.584 0.074 0.000 1.164 10 A CA 2.415 54.488 52.037 0.060 0.000 0.644 10 A CB -0.862 18.175 19.000 0.062 0.000 0.805 10 A HN -0.469 7.726 8.150 0.075 0.000 0.449 11 F N -0.222 119.710 119.950 -0.030 0.000 2.051 11 F HA -0.472 4.015 4.527 -0.068 0.000 0.296 11 F C 1.439 177.196 175.800 -0.072 0.000 1.122 11 F CA 3.635 61.600 58.000 -0.058 0.000 1.201 11 F CB 0.150 39.118 39.000 -0.053 0.000 0.978 11 F HN -0.520 7.796 8.300 0.253 0.136 0.472 12 Q N -2.241 117.553 119.800 -0.010 0.000 2.020 12 Q HA -0.407 3.792 4.340 -0.234 0.000 0.202 12 Q C 2.557 178.475 176.000 -0.137 0.000 0.982 12 Q CA 3.535 59.271 55.803 -0.112 0.000 0.838 12 Q CB -0.215 28.535 28.738 0.019 0.000 0.899 12 Q HN -0.354 8.026 8.270 0.184 0.000 0.423 13 E N -1.419 118.739 120.200 -0.069 0.000 2.209 13 E HA -0.320 3.998 4.350 -0.054 0.000 0.196 13 E C 2.291 178.833 176.600 -0.096 0.000 0.993 13 E CA 2.532 58.895 56.400 -0.061 0.000 0.819 13 E CB -0.653 29.031 29.700 -0.026 0.000 0.745 13 E HN -0.471 7.874 8.360 -0.025 0.000 0.477 14 A N -0.526 122.211 122.820 -0.138 0.000 1.897 14 A HA -0.181 4.080 4.320 -0.099 0.000 0.215 14 A C 2.285 179.746 177.584 -0.206 0.000 1.181 14 A CA 2.928 54.872 52.037 -0.155 0.000 0.620 14 A CB -0.677 18.223 19.000 -0.168 0.000 0.821 14 A HN 0.099 7.948 8.150 -0.141 0.216 0.443 15 L N -2.265 118.770 121.223 -0.312 0.000 2.027 15 L HA -0.438 3.754 4.340 -0.247 0.000 0.206 15 L C 1.989 178.772 176.870 -0.145 0.000 1.074 15 L CA 3.087 57.763 54.840 -0.274 0.000 0.745 15 L CB -0.416 41.412 42.059 -0.385 0.000 0.898 15 L HN -0.489 7.419 8.230 -0.399 0.083 0.433 16 D N -2.006 118.320 120.400 -0.122 0.000 2.144 16 D HA -0.343 4.265 4.640 -0.054 0.000 0.200 16 D C 1.611 177.877 176.300 -0.057 0.000 0.978 16 D CA 3.023 56.981 54.000 -0.068 0.000 0.833 16 D CB 0.715 41.483 40.800 -0.053 0.000 0.961 16 D HN -0.419 7.862 8.370 -0.148 0.000 0.470 17 A N -1.522 121.259 122.820 -0.065 0.000 2.014 17 A HA -0.154 4.144 4.320 -0.037 0.000 0.218 17 A C 1.637 179.192 177.584 -0.050 0.000 1.163 17 A CA 2.115 54.123 52.037 -0.049 0.000 0.652 17 A CB -0.567 18.404 19.000 -0.047 0.000 0.808 17 A HN -0.199 7.786 8.150 -0.083 0.115 0.449 18 A N -3.924 118.857 122.820 -0.065 0.000 1.972 18 A HA -0.218 4.067 4.320 -0.059 0.000 0.219 18 A C 0.419 177.978 177.584 -0.042 0.000 1.169 18 A CA 1.478 53.478 52.037 -0.061 0.000 0.635 18 A CB 0.067 19.022 19.000 -0.076 0.000 0.810 18 A HN -0.475 7.492 8.150 -0.084 0.132 0.446 19 G N -2.255 106.523 108.800 -0.035 0.000 2.552 19 G HA2 -0.457 3.492 3.960 -0.019 0.000 0.267 19 G HA3 -0.457 3.491 3.960 -0.020 0.000 0.267 19 G C -0.929 173.963 174.900 -0.013 0.000 1.174 19 G CA 1.143 46.230 45.100 -0.021 0.000 0.955 19 G HN -0.642 7.509 8.290 -0.042 0.114 0.546 20 D N 4.915 125.310 120.400 -0.009 0.000 2.440 20 D HA 0.237 4.881 4.640 0.006 0.000 0.216 20 D C -0.343 175.955 176.300 -0.003 0.000 1.150 20 D CA -1.844 52.156 54.000 -0.000 0.000 0.832 20 D CB 0.449 41.251 40.800 0.003 0.000 0.992 20 D HN 0.151 8.514 8.370 -0.011 0.000 0.502 21 K N -0.116 120.274 120.400 -0.016 0.000 2.138 21 K HA 0.038 4.347 4.320 -0.020 0.000 0.251 21 K C -0.410 176.172 176.600 -0.030 0.000 1.015 21 K CA 0.181 56.451 56.287 -0.028 0.000 0.917 21 K CB 0.902 33.373 32.500 -0.048 0.000 1.021 21 K HN -0.998 7.173 8.250 -0.021 0.066 0.485 22 L N -0.316 120.882 121.223 -0.042 0.000 2.483 22 L HA -0.187 4.167 4.340 0.023 0.000 0.275 22 L C -0.792 176.027 176.870 -0.085 0.000 1.220 22 L CA 0.875 55.697 54.840 -0.030 0.000 0.833 22 L CB 0.932 42.971 42.059 -0.034 0.000 1.102 22 L HN 0.402 8.603 8.230 -0.047 0.000 0.490 23 V N 1.993 121.886 119.914 -0.035 0.000 2.568 23 V HA 0.314 4.519 4.120 -0.163 -0.182 0.276 23 V C -1.656 174.418 176.094 -0.033 0.000 1.002 23 V CA -1.296 60.967 62.300 -0.062 0.000 0.879 23 V CB 0.888 32.712 31.823 0.003 0.000 1.040 23 V HN -0.215 8.001 8.190 0.043 0.000 0.457 24 V N 8.424 128.253 119.914 -0.142 0.000 2.370 24 V HA 0.552 4.619 4.120 -0.382 -0.176 0.279 24 V C -0.666 175.478 176.094 0.084 0.000 1.029 24 V CA -1.900 60.282 62.300 -0.197 0.000 0.870 24 V CB 0.414 32.083 31.823 -0.255 0.000 0.984 24 V HN -0.149 7.897 8.190 -0.240 0.000 0.451 25 V N 8.625 128.538 119.914 -0.003 0.000 2.481 25 V HA 0.109 4.301 4.120 -0.100 -0.132 0.286 25 V C -1.503 174.257 176.094 -0.557 0.000 1.042 25 V CA -0.592 61.587 62.300 -0.202 0.000 0.928 25 V CB 1.499 33.188 31.823 -0.223 0.000 0.986 25 V HN 0.918 9.022 8.190 0.025 0.101 0.462 26 D N 5.447 125.361 120.400 -0.810 0.000 2.440 26 D HA 0.419 4.445 4.640 -1.264 -0.144 0.239 26 D C -1.409 174.297 176.300 -0.990 0.000 1.084 26 D CA -1.894 51.428 54.000 -1.131 0.000 0.843 26 D CB 2.318 42.271 40.800 -1.412 0.000 1.097 26 D HN 0.103 8.125 8.370 -0.581 0.000 0.531 27 F N 7.295 126.918 119.950 -0.545 0.000 2.350 27 F HA 0.400 4.931 4.527 -0.232 -0.144 0.365 27 F C -0.772 174.816 175.800 -0.354 0.000 1.122 27 F CA -0.909 56.892 58.000 -0.333 0.000 1.139 27 F CB 0.497 39.349 39.000 -0.246 0.000 1.220 27 F HN 0.691 8.580 8.300 -0.684 0.000 0.499 28 S N 2.670 118.290 115.700 -0.133 0.000 2.651 28 S HA 0.329 4.707 4.470 -0.153 0.000 0.279 28 S C -1.906 172.630 174.600 -0.106 0.000 1.148 28 S CA -1.636 56.469 58.200 -0.158 0.000 0.837 28 S CB 3.437 66.507 63.200 -0.216 0.000 1.138 28 S HN -0.172 8.072 8.310 -0.109 0.000 0.478 29 A N 1.048 123.741 122.820 -0.212 0.000 2.366 29 A HA 0.348 4.662 4.320 -0.009 0.000 0.322 29 A C 1.050 178.375 177.584 -0.432 0.000 1.397 29 A CA -0.912 50.918 52.037 -0.345 0.000 0.984 29 A CB 0.261 18.738 19.000 -0.872 0.000 1.149 29 A HN 0.448 8.440 8.150 -0.263 0.000 0.540 30 T N 6.956 121.437 114.554 -0.121 0.000 2.849 30 T HA -0.298 3.991 4.350 -0.101 0.000 0.270 30 T C 0.836 175.502 174.700 -0.056 0.000 1.066 30 T CA 3.341 65.403 62.100 -0.064 0.000 1.130 30 T CB 0.249 69.139 68.868 0.037 0.000 0.864 30 T HN 0.745 9.374 8.240 0.017 -0.378 0.481 31 W N -3.980 117.315 121.300 -0.008 0.000 2.518 31 W HA 0.014 4.671 4.660 -0.005 0.000 0.273 31 W C -0.635 175.882 176.519 -0.003 0.000 1.247 31 W CA -0.495 56.847 57.345 -0.006 0.000 1.288 31 W CB -1.468 27.988 29.460 -0.007 0.000 1.107 31 W HN -0.546 7.680 8.180 0.124 0.028 0.586 32 C N 1.547 120.165 119.300 -1.135 0.000 2.705 32 C HA 0.053 4.001 4.460 -0.853 0.000 0.365 32 C C 0.924 175.685 174.990 -0.382 0.000 1.353 32 C CA 0.245 58.679 59.018 -0.974 0.000 2.339 32 C CB 0.895 27.918 27.740 -1.196 0.000 2.576 32 C HN -0.443 6.633 8.230 -1.681 0.145 0.716 33 G N -0.246 108.406 108.800 -0.247 0.000 2.765 33 G HA2 0.313 4.214 3.960 -0.099 0.000 0.218 33 G HA3 0.313 4.228 3.960 -0.075 0.000 0.218 33 G C -1.674 173.161 174.900 -0.107 0.000 1.271 33 G CA 1.058 46.086 45.100 -0.121 0.000 0.865 33 G HN 0.458 8.591 8.290 -0.262 0.000 0.604 34 P HA -0.066 4.331 4.420 -0.038 0.000 0.220 34 P C -0.261 176.992 177.300 -0.079 0.000 1.144 34 P CA 1.503 64.563 63.100 -0.066 0.000 0.800 34 P CB -0.574 31.092 31.700 -0.057 0.000 0.772 35 C N -3.648 115.566 119.300 -0.143 0.000 2.544 35 C HA 0.002 4.404 4.460 -0.097 0.000 0.280 35 C C 1.937 176.867 174.990 -0.100 0.000 1.295 35 C CA 1.665 60.597 59.018 -0.144 0.000 1.702 35 C CB -0.305 27.281 27.740 -0.257 0.000 2.090 35 C HN -0.350 7.707 8.230 -0.198 0.054 0.493 36 K N 0.464 120.788 120.400 -0.125 0.000 2.515 36 K HA -0.259 4.030 4.320 -0.053 0.000 0.196 36 K C 1.529 178.128 176.600 -0.001 0.000 1.038 36 K CA 2.379 58.626 56.287 -0.066 0.000 0.967 36 K CB -0.536 31.913 32.500 -0.085 0.000 0.780 36 K HN -0.210 7.929 8.250 -0.185 0.000 0.483 37 M N -0.380 119.221 119.600 0.001 0.000 2.460 37 M HA -0.203 4.308 4.480 0.052 0.000 0.263 37 M C 0.412 176.783 176.300 0.119 0.000 1.071 37 M CA 1.840 57.169 55.300 0.049 0.000 1.096 37 M CB 0.186 32.802 32.600 0.027 0.000 1.408 37 M HN -0.500 7.652 8.290 -0.033 0.118 0.463 38 I N -2.411 118.232 120.570 0.121 0.000 3.864 38 I HA 0.017 4.327 4.170 0.234 0.000 0.326 38 I C -0.543 175.762 176.117 0.314 0.000 1.444 38 I CA -0.477 60.948 61.300 0.208 0.000 1.195 38 I CB -1.702 36.398 38.000 0.166 0.000 1.124 38 I HN -0.492 7.714 8.210 0.074 0.048 0.407 39 K N 0.266 120.816 120.400 0.250 0.000 2.262 39 K HA 0.221 4.743 4.320 0.336 0.000 0.200 39 K C -0.969 175.781 176.600 0.251 0.000 1.049 39 K CA 2.412 58.848 56.287 0.248 0.000 0.979 39 K CB -1.570 30.990 32.500 0.101 0.000 0.773 39 K HN -0.639 7.627 8.250 0.187 0.096 0.474 40 P HA 0.072 4.511 4.420 0.031 0.000 0.247 40 P C -1.106 176.099 177.300 -0.158 0.000 1.225 40 P CA 0.750 63.865 63.100 0.026 0.000 0.768 40 P CB -0.407 31.269 31.700 -0.040 0.000 1.020 41 F N -3.941 116.059 119.950 0.083 0.000 2.444 41 F HA -0.006 4.531 4.527 0.017 0.000 0.263 41 F C 1.127 176.940 175.800 0.021 0.000 0.912 41 F CA 2.112 60.143 58.000 0.052 0.000 1.122 41 F CB 0.699 39.745 39.000 0.077 0.000 1.246 41 F HN -0.964 7.484 8.300 0.446 0.120 0.752 42 F N 0.915 120.980 119.950 0.193 0.000 2.026 42 F HA -0.477 4.022 4.527 -0.046 0.000 0.296 42 F C 1.650 177.338 175.800 -0.187 0.000 1.133 42 F CA 4.047 62.062 58.000 0.024 0.000 1.188 42 F CB 0.393 39.526 39.000 0.222 0.000 0.968 42 F HN -0.761 7.886 8.300 0.577 0.000 0.476 43 H N -2.441 116.612 119.070 -0.028 0.000 2.567 43 H HA -0.181 4.052 4.556 -0.538 0.000 0.276 43 H C 1.638 176.767 175.328 -0.333 0.000 1.016 43 H CA 1.474 57.376 56.048 -0.242 0.000 1.186 43 H CB -0.407 29.397 29.762 0.070 0.000 1.351 43 H HN -0.022 8.597 8.280 0.565 0.000 0.605 44 S N -0.338 115.189 115.700 -0.287 0.000 2.470 44 S HA -0.098 4.234 4.470 -0.230 0.000 0.222 44 S C 1.527 175.906 174.600 -0.369 0.000 1.024 44 S CA 2.457 60.494 58.200 -0.271 0.000 0.931 44 S CB -0.034 63.053 63.200 -0.188 0.000 0.791 44 S HN -0.596 7.383 8.310 -0.171 0.228 0.513 45 L N 1.428 122.345 121.223 -0.510 0.000 2.450 45 L HA -0.259 4.037 4.340 -0.072 0.000 0.224 45 L C 1.253 177.934 176.870 -0.315 0.000 1.149 45 L CA 2.222 56.859 54.840 -0.338 0.000 0.816 45 L CB -0.694 41.131 42.059 -0.390 0.000 0.932 45 L HN -0.527 7.333 8.230 -0.616 0.000 0.449 46 S N -0.753 114.604 115.700 -0.571 0.000 2.400 46 S HA -0.357 4.158 4.470 0.074 0.000 0.232 46 S C 1.438 175.978 174.600 -0.101 0.000 1.025 46 S CA 3.888 61.945 58.200 -0.238 0.000 0.993 46 S CB -0.385 62.583 63.200 -0.388 0.000 0.808 46 S HN -0.250 7.504 8.310 -0.807 0.072 0.478 47 E N -1.420 118.691 120.200 -0.148 0.000 2.250 47 E HA -0.067 4.237 4.350 -0.078 0.000 0.192 47 E C 0.908 177.447 176.600 -0.102 0.000 0.986 47 E CA 1.117 57.456 56.400 -0.102 0.000 0.849 47 E CB -0.011 29.623 29.700 -0.109 0.000 0.797 47 E HN -0.353 7.856 8.360 -0.216 0.022 0.482 48 K N -0.719 119.615 120.400 -0.110 0.000 2.044 48 K HA -0.092 4.085 4.320 -0.238 0.000 0.204 48 K C 1.236 177.624 176.600 -0.354 0.000 1.045 48 K CA 1.889 58.038 56.287 -0.231 0.000 0.951 48 K CB 1.353 33.730 32.500 -0.206 0.000 0.738 48 K HN -0.729 7.360 8.250 -0.094 0.104 0.443 49 Y N 0.352 120.667 120.300 0.025 0.000 2.717 49 Y HA 0.141 4.716 4.550 0.041 0.000 0.329 49 Y C -0.386 175.567 175.900 0.087 0.000 1.017 49 Y CA -1.764 56.379 58.100 0.071 0.000 1.275 49 Y CB -0.389 38.152 38.460 0.135 0.000 1.109 49 Y HN 0.213 8.526 8.280 0.242 0.112 0.511 50 S N 2.775 118.544 115.700 0.115 0.000 2.555 50 S HA -0.190 4.339 4.470 0.099 0.000 0.230 50 S C 0.548 175.193 174.600 0.075 0.000 0.978 50 S CA 1.896 60.146 58.200 0.082 0.000 0.934 50 S CB 0.253 63.468 63.200 0.025 0.000 0.766 50 S HN 0.089 8.421 8.310 0.036 0.000 0.533 51 N N 0.750 119.508 118.700 0.097 0.000 2.320 51 N HA 0.050 4.800 4.740 0.016 0.000 0.237 51 N C -1.801 173.702 175.510 -0.012 0.000 1.129 51 N CA -0.228 52.848 53.050 0.043 0.000 0.854 51 N CB -0.000 38.523 38.487 0.060 0.000 1.083 51 N HN -0.159 8.240 8.380 0.155 0.073 0.504 52 V N -0.662 119.213 119.914 -0.064 0.000 2.709 52 V HA 0.091 4.023 4.120 -0.313 0.000 0.308 52 V C -1.430 174.289 176.094 -0.624 0.000 1.062 52 V CA -1.495 60.578 62.300 -0.380 0.000 0.901 52 V CB 3.540 35.064 31.823 -0.499 0.000 1.003 52 V HN -0.729 7.384 8.190 0.026 0.093 0.425 53 I N 5.409 125.610 120.570 -0.615 0.000 2.297 53 I HA 0.103 4.108 4.170 -0.275 0.000 0.291 53 I C -1.342 174.422 176.117 -0.588 0.000 1.033 53 I CA -2.267 58.773 61.300 -0.433 0.000 1.253 53 I CB -1.017 36.855 38.000 -0.213 0.000 1.396 53 I HN -0.167 7.741 8.210 -0.504 0.000 0.476 54 F N 6.668 126.579 119.950 -0.065 0.000 2.427 54 F HA 0.368 5.099 4.527 0.077 -0.157 0.346 54 F C -0.730 175.137 175.800 0.112 0.000 1.120 54 F CA -1.612 56.380 58.000 -0.012 0.000 1.033 54 F CB 1.601 40.411 39.000 -0.316 0.000 1.126 54 F HN -0.208 8.085 8.300 -0.011 0.000 0.462 55 L N 2.363 123.775 121.223 0.314 0.000 2.295 55 L HA 0.341 4.891 4.340 0.147 -0.122 0.285 55 L C -1.371 175.590 176.870 0.153 0.000 1.035 55 L CA -0.775 54.162 54.840 0.162 0.000 0.806 55 L CB 2.112 44.191 42.059 0.033 0.000 1.214 55 L HN 0.226 8.672 8.230 0.359 0.000 0.426 56 E N 4.180 124.453 120.200 0.123 0.000 2.102 56 E HA 0.328 4.669 4.350 -0.015 0.000 0.263 56 E C -1.457 175.133 176.600 -0.017 0.000 0.894 56 E CA -1.278 55.155 56.400 0.055 0.000 0.746 56 E CB 1.776 31.558 29.700 0.137 0.000 1.129 56 E HN -0.200 8.237 8.360 0.128 0.000 0.416 57 V N 7.654 127.495 119.914 -0.121 0.000 2.435 57 V HA 0.149 4.285 4.120 0.027 0.000 0.290 57 V C -1.471 174.638 176.094 0.024 0.000 1.030 57 V CA -0.986 61.299 62.300 -0.024 0.000 0.881 57 V CB 1.767 33.590 31.823 0.000 0.000 0.983 57 V HN -0.382 7.643 8.190 -0.275 0.000 0.445 58 D N 5.763 126.199 120.400 0.061 0.000 2.359 58 D HA 0.317 5.147 4.640 0.069 -0.149 0.230 58 D C 1.359 177.728 176.300 0.114 0.000 1.118 58 D CA -2.034 52.017 54.000 0.084 0.000 0.844 58 D CB 1.260 42.112 40.800 0.088 0.000 1.059 58 D HN 0.352 8.758 8.370 0.060 0.000 0.493 59 V N 1.336 121.334 119.914 0.139 0.000 3.440 59 V HA -0.143 4.031 4.120 0.089 0.000 0.274 59 V C -0.538 175.629 176.094 0.121 0.000 1.207 59 V CA 1.638 64.012 62.300 0.123 0.000 1.183 59 V CB -0.797 31.102 31.823 0.126 0.000 0.837 59 V HN -0.270 7.999 8.190 0.132 0.000 0.532 60 D N -1.019 119.465 120.400 0.140 0.000 2.514 60 D HA 0.096 4.746 4.640 0.016 0.000 0.249 60 D C 0.718 177.037 176.300 0.032 0.000 1.036 60 D CA 2.375 56.417 54.000 0.070 0.000 0.911 60 D CB 1.375 42.236 40.800 0.102 0.000 1.145 60 D HN -0.051 8.274 8.370 0.158 0.140 0.495 61 D N -0.085 120.347 120.400 0.054 0.000 2.201 61 D HA -0.079 4.571 4.640 0.016 0.000 0.209 61 D C 0.629 176.944 176.300 0.023 0.000 0.961 61 D CA 1.590 55.609 54.000 0.032 0.000 0.861 61 D CB 0.993 41.818 40.800 0.043 0.000 0.997 61 D HN -0.749 7.797 8.370 0.084 -0.125 0.486 62 A N 0.477 123.317 122.820 0.033 0.000 3.282 62 A HA 0.529 4.976 4.320 0.009 -0.122 0.287 62 A C -1.062 176.520 177.584 -0.002 0.000 1.366 62 A CA -1.729 50.319 52.037 0.018 0.000 1.069 62 A CB -1.152 17.868 19.000 0.034 0.000 1.109 62 A HN -0.291 7.889 8.150 0.050 0.000 0.638 63 Q N -1.200 118.594 119.800 -0.009 0.000 2.443 63 Q HA -0.397 3.929 4.340 -0.024 0.000 0.213 63 Q C 0.768 176.736 176.000 -0.054 0.000 0.982 63 Q CA 3.266 59.052 55.803 -0.028 0.000 0.894 63 Q CB -0.859 27.860 28.738 -0.030 0.000 0.947 63 Q HN -0.070 8.131 8.270 -0.005 0.066 0.480 64 D N -1.695 118.674 120.400 -0.053 0.000 2.123 64 D HA -0.234 4.366 4.640 -0.066 0.000 0.200 64 D C 1.619 177.845 176.300 -0.124 0.000 0.976 64 D CA 2.438 56.395 54.000 -0.071 0.000 0.831 64 D CB -0.940 39.830 40.800 -0.050 0.000 0.974 64 D HN 0.125 8.399 8.370 -0.036 0.074 0.469 65 V N 1.587 121.413 119.914 -0.147 0.000 2.548 65 V HA -0.327 3.566 4.120 -0.378 0.000 0.249 65 V C 1.819 177.746 176.094 -0.278 0.000 1.055 65 V CA 3.408 65.538 62.300 -0.283 0.000 1.065 65 V CB -0.436 31.218 31.823 -0.281 0.000 0.681 65 V HN -0.510 7.623 8.190 -0.096 0.000 0.462 66 A N -0.527 122.184 122.820 -0.183 0.000 1.930 66 A HA -0.364 3.726 4.320 -0.383 0.000 0.217 66 A C 1.633 179.090 177.584 -0.211 0.000 1.175 66 A CA 3.280 55.181 52.037 -0.227 0.000 0.627 66 A CB -0.833 18.102 19.000 -0.109 0.000 0.815 66 A HN -0.150 7.933 8.150 -0.111 0.000 0.443 67 S N -1.187 114.422 115.700 -0.151 0.000 2.345 67 S HA -0.279 4.125 4.470 -0.110 0.000 0.219 67 S C 2.611 177.131 174.600 -0.134 0.000 1.031 67 S CA 4.360 62.488 58.200 -0.121 0.000 0.984 67 S CB -0.123 63.025 63.200 -0.087 0.000 0.874 67 S HN -0.331 7.889 8.310 -0.132 0.011 0.451 68 E N 2.346 122.458 120.200 -0.147 0.000 2.153 68 E HA -0.252 4.042 4.350 -0.093 0.000 0.194 68 E C 0.954 177.460 176.600 -0.157 0.000 0.988 68 E CA 2.227 58.548 56.400 -0.133 0.000 0.811 68 E CB -0.179 29.436 29.700 -0.142 0.000 0.746 68 E HN -0.412 7.856 8.360 -0.153 0.000 0.466 69 A N -2.750 119.921 122.820 -0.249 0.000 2.168 69 A HA -0.020 4.196 4.320 -0.172 0.000 0.215 69 A C -0.731 176.713 177.584 -0.234 0.000 1.152 69 A CA 0.271 52.139 52.037 -0.282 0.000 0.716 69 A CB 0.346 19.005 19.000 -0.569 0.000 0.794 69 A HN -0.292 7.566 8.150 -0.289 0.119 0.465 70 E N -4.483 115.601 120.200 -0.194 0.000 2.476 70 E HA -0.417 3.861 4.350 -0.120 0.000 0.251 70 E C -1.363 175.132 176.600 -0.174 0.000 1.130 70 E CA 0.553 56.868 56.400 -0.142 0.000 0.736 70 E CB -1.510 28.135 29.700 -0.092 0.000 1.298 70 E HN -0.358 7.686 8.360 -0.189 0.202 0.400 71 V N -0.283 119.477 119.914 -0.256 0.000 2.356 71 V HA -0.128 3.856 4.120 -0.227 0.000 0.258 71 V C -0.209 175.795 176.094 -0.150 0.000 1.065 71 V CA 1.014 63.156 62.300 -0.264 0.000 0.935 71 V CB -0.787 30.757 31.823 -0.466 0.000 1.061 71 V HN -0.338 7.661 8.190 -0.298 0.012 0.484 72 K N 6.877 127.218 120.400 -0.098 0.000 2.537 72 K HA 0.154 4.445 4.320 -0.049 0.000 0.206 72 K C -1.022 175.557 176.600 -0.035 0.000 1.041 72 K CA -1.213 55.042 56.287 -0.055 0.000 1.090 72 K CB 0.239 32.714 32.500 -0.042 0.000 0.833 72 K HN 0.077 8.270 8.250 -0.095 0.000 0.493 73 A N 1.020 123.814 122.820 -0.044 0.000 2.768 73 A HA 0.283 4.596 4.320 -0.012 0.000 0.298 73 A C -2.017 175.546 177.584 -0.036 0.000 1.159 73 A CA -0.045 51.978 52.037 -0.024 0.000 0.783 73 A CB 0.676 19.669 19.000 -0.011 0.000 1.333 73 A HN -0.182 7.854 8.150 -0.070 0.072 0.412 74 T N 0.812 115.345 114.554 -0.036 0.000 2.928 74 T HA 0.578 4.947 4.350 -0.088 -0.072 0.284 74 T C -0.726 173.938 174.700 -0.060 0.000 1.008 74 T CA -3.251 58.810 62.100 -0.065 0.000 1.057 74 T CB 0.590 69.421 68.868 -0.061 0.000 1.018 74 T HN -0.270 7.958 8.240 -0.021 0.000 0.493 75 P HA 0.361 4.831 4.420 -0.219 -0.182 0.277 75 P C -1.380 175.776 177.300 -0.239 0.000 1.240 75 P CA -0.622 62.358 63.100 -0.200 0.000 0.798 75 P CB 1.075 32.661 31.700 -0.191 0.000 0.979 76 T N 1.707 116.013 114.554 -0.414 0.000 2.921 76 T HA 0.286 4.512 4.350 -0.207 0.000 0.297 76 T C -1.623 172.719 174.700 -0.597 0.000 1.013 76 T CA 0.209 62.125 62.100 -0.307 0.000 0.990 76 T CB 3.378 72.205 68.868 -0.068 0.000 1.023 76 T HN 0.175 8.126 8.240 -0.480 0.000 0.447 77 F N 5.704 125.451 119.950 -0.338 0.000 2.427 77 F HA 0.762 5.277 4.527 -0.368 -0.209 0.348 77 F C -1.032 174.650 175.800 -0.197 0.000 1.125 77 F CA -1.364 56.389 58.000 -0.412 0.000 0.989 77 F CB 1.987 40.601 39.000 -0.645 0.000 1.165 77 F HN 0.048 8.158 8.300 -0.316 0.000 0.442 78 Q N 1.042 120.917 119.800 0.124 0.000 2.266 78 Q HA 0.362 4.892 4.340 0.318 0.000 0.261 78 Q C -1.211 174.875 176.000 0.142 0.000 0.985 78 Q CA -1.294 54.674 55.803 0.277 0.000 0.873 78 Q CB 3.792 32.838 28.738 0.512 0.000 1.306 78 Q HN 0.693 8.990 8.270 0.046 0.000 0.447 79 F N 0.758 120.725 119.950 0.029 0.000 2.375 79 F HA 0.302 5.053 4.527 0.178 -0.118 0.361 79 F C -1.219 174.508 175.800 -0.122 0.000 1.117 79 F CA -0.914 57.119 58.000 0.055 0.000 1.037 79 F CB 1.040 40.072 39.000 0.053 0.000 1.192 79 F HN 0.850 9.295 8.300 0.395 0.091 0.452 80 F N 3.109 123.149 119.950 0.151 0.000 2.483 80 F HA 0.480 5.257 4.527 0.131 -0.172 0.329 80 F C -1.380 174.458 175.800 0.063 0.000 1.064 80 F CA -1.398 56.663 58.000 0.103 0.000 0.986 80 F CB 4.456 43.486 39.000 0.050 0.000 1.218 80 F HN 0.993 9.412 8.300 0.368 0.101 0.484 81 K N -1.749 118.789 120.400 0.230 0.000 2.550 81 K HA 0.319 4.701 4.320 0.104 0.000 0.252 81 K C -0.239 176.422 176.600 0.101 0.000 0.943 81 K CA -0.514 55.848 56.287 0.126 0.000 0.806 81 K CB 3.247 35.801 32.500 0.091 0.000 1.289 81 K HN 0.116 8.499 8.250 0.262 0.023 0.435 82 K N 3.969 124.405 120.400 0.060 0.000 3.281 82 K HA -0.376 4.102 4.320 0.019 -0.146 0.308 82 K C -0.351 176.281 176.600 0.052 0.000 1.218 82 K CA 1.559 57.870 56.287 0.040 0.000 0.923 82 K CB -0.991 31.532 32.500 0.039 0.000 1.222 82 K HN 1.144 9.420 8.250 0.044 0.000 0.440 83 G N -5.628 103.225 108.800 0.089 0.000 2.140 83 G HA2 -0.376 3.621 3.960 0.062 0.000 0.211 83 G HA3 -0.376 3.611 3.960 0.045 0.000 0.211 83 G C -1.161 173.876 174.900 0.228 0.000 1.013 83 G CA -0.299 44.864 45.100 0.104 0.000 0.705 83 G HN 0.117 8.371 8.290 0.115 0.105 0.508 84 Q N -0.738 119.221 119.800 0.265 0.000 2.304 84 Q HA 0.108 4.587 4.340 0.230 0.000 0.270 84 Q C -1.053 174.997 176.000 0.085 0.000 1.035 84 Q CA -1.674 54.248 55.803 0.199 0.000 0.781 84 Q CB 3.428 32.225 28.738 0.099 0.000 1.261 84 Q HN -0.036 8.328 8.270 0.240 0.050 0.444 85 K N 6.899 127.236 120.400 -0.105 0.000 2.307 85 K HA -0.142 3.646 4.320 -1.138 -0.151 0.285 85 K C 0.057 176.523 176.600 -0.223 0.000 1.073 85 K CA 1.088 57.023 56.287 -0.588 0.000 0.996 85 K CB -0.469 31.685 32.500 -0.576 0.000 0.994 85 K HN 0.488 8.778 8.250 0.067 0.000 0.452 86 V N 1.729 121.556 119.914 -0.144 0.000 2.933 86 V HA 0.309 4.402 4.120 -0.044 0.000 0.374 86 V C -1.356 174.721 176.094 -0.028 0.000 1.321 86 V CA -1.817 60.457 62.300 -0.045 0.000 1.290 86 V CB -0.048 31.775 31.823 0.001 0.000 1.346 86 V HN 0.246 8.339 8.190 -0.163 0.000 0.560 87 G N -0.207 108.574 108.800 -0.033 0.000 2.343 87 G HA2 -0.149 3.790 3.960 -0.035 0.000 0.298 87 G HA3 -0.149 3.752 3.960 -0.098 0.000 0.298 87 G C -3.301 171.672 174.900 0.121 0.000 1.644 87 G CA 0.158 45.248 45.100 -0.018 0.000 0.958 87 G HN -0.438 7.735 8.290 -0.082 0.068 0.702 88 E N -0.306 119.985 120.200 0.150 0.000 2.392 88 E HA 0.690 5.447 4.350 0.464 -0.129 0.281 88 E C -2.176 174.613 176.600 0.314 0.000 1.088 88 E CA -0.841 55.719 56.400 0.268 0.000 0.850 88 E CB 3.363 33.146 29.700 0.138 0.000 1.267 88 E HN -0.060 8.353 8.360 0.088 0.000 0.438 89 F N -1.228 118.867 119.950 0.243 0.000 2.652 89 F HA 0.476 5.072 4.527 0.115 0.000 0.320 89 F C -2.372 173.566 175.800 0.230 0.000 1.115 89 F CA -0.340 57.766 58.000 0.177 0.000 1.053 89 F CB 2.595 41.673 39.000 0.130 0.000 1.297 89 F HN 0.159 8.458 8.300 -0.002 0.000 0.471 90 S N 3.872 119.739 115.700 0.279 0.000 2.489 90 S HA 0.215 4.726 4.470 0.068 0.000 0.291 90 S C -0.154 174.638 174.600 0.320 0.000 1.151 90 S CA -0.742 57.567 58.200 0.181 0.000 1.082 90 S CB 1.801 65.056 63.200 0.092 0.000 1.019 90 S HN 0.190 8.676 8.310 0.294 0.000 0.492 91 G N 1.143 110.135 108.800 0.320 0.000 2.343 91 G HA2 -0.128 3.941 3.960 0.182 0.000 0.298 91 G HA3 -0.128 4.012 3.960 0.300 0.000 0.298 91 G C -1.118 173.981 174.900 0.332 0.000 1.644 91 G CA 0.191 45.464 45.100 0.288 0.000 0.958 91 G HN -0.512 7.941 8.290 0.271 0.000 0.702 92 A N 1.330 124.269 122.820 0.199 0.000 3.033 92 A HA 0.076 4.548 4.320 0.254 0.000 0.250 92 A C -0.990 176.655 177.584 0.101 0.000 1.633 92 A CA -0.128 52.008 52.037 0.165 0.000 1.290 92 A CB -1.262 17.781 19.000 0.071 0.000 1.048 92 A HN 0.302 8.535 8.150 0.138 0.000 0.648 93 N N 1.030 119.827 118.700 0.161 0.000 3.234 93 N HA 0.069 4.791 4.740 -0.031 0.000 0.272 93 N C 0.412 175.909 175.510 -0.022 0.000 1.254 93 N CA -1.063 52.002 53.050 0.026 0.000 1.087 93 N CB -0.269 38.203 38.487 -0.025 0.000 1.356 93 N HN -0.203 8.273 8.380 0.329 0.101 0.511 94 K N 3.159 123.495 120.400 -0.107 0.000 2.211 94 K HA -0.364 3.865 4.320 -0.152 0.000 0.204 94 K C 0.751 177.310 176.600 -0.068 0.000 1.047 94 K CA 2.895 59.094 56.287 -0.145 0.000 0.935 94 K CB -0.599 31.686 32.500 -0.358 0.000 0.728 94 K HN -0.366 7.799 8.250 -0.141 0.000 0.452 95 E N -0.765 119.384 120.200 -0.085 0.000 2.204 95 E HA -0.221 4.141 4.350 0.020 0.000 0.194 95 E C 1.669 178.233 176.600 -0.061 0.000 0.989 95 E CA 2.317 58.695 56.400 -0.036 0.000 0.824 95 E CB -0.678 28.995 29.700 -0.046 0.000 0.756 95 E HN 0.050 8.309 8.360 -0.123 0.027 0.477 96 K N -0.259 120.064 120.400 -0.129 0.000 2.148 96 K HA -0.219 3.961 4.320 -0.234 0.000 0.204 96 K C 1.779 178.308 176.600 -0.119 0.000 1.050 96 K CA 2.769 58.899 56.287 -0.261 0.000 0.942 96 K CB -0.154 31.962 32.500 -0.640 0.000 0.724 96 K HN -0.110 7.905 8.250 -0.126 0.159 0.446 97 L N -2.865 118.391 121.223 0.055 0.000 2.081 97 L HA -0.452 4.198 4.340 0.516 0.000 0.212 97 L C 2.021 178.988 176.870 0.163 0.000 1.080 97 L CA 2.981 57.967 54.840 0.244 0.000 0.754 97 L CB -0.599 41.559 42.059 0.166 0.000 0.893 97 L HN -0.609 7.514 8.230 0.022 0.120 0.433 98 E N -0.866 119.373 120.200 0.066 0.000 2.015 98 E HA -0.355 3.989 4.350 -0.009 0.000 0.191 98 E C 1.711 178.309 176.600 -0.004 0.000 0.991 98 E CA 2.905 59.319 56.400 0.022 0.000 0.802 98 E CB -0.655 29.068 29.700 0.038 0.000 0.759 98 E HN -0.632 7.751 8.360 0.051 0.009 0.447 99 A N -1.803 120.998 122.820 -0.031 0.000 1.908 99 A HA -0.246 4.046 4.320 -0.046 0.000 0.218 99 A C 1.822 179.357 177.584 -0.082 0.000 1.181 99 A CA 2.934 54.933 52.037 -0.063 0.000 0.627 99 A CB -0.500 18.439 19.000 -0.101 0.000 0.818 99 A HN -0.543 7.584 8.150 -0.037 0.000 0.445 100 T N -1.059 113.440 114.554 -0.092 0.000 2.770 100 T HA -0.191 4.011 4.350 -0.247 0.000 0.263 100 T C 2.053 176.718 174.700 -0.058 0.000 1.039 100 T CA 3.873 65.862 62.100 -0.185 0.000 1.142 100 T CB 0.397 69.089 68.868 -0.293 0.000 0.868 100 T HN -0.291 7.902 8.240 -0.071 0.005 0.435 101 I N 1.955 122.616 120.570 0.152 0.000 2.264 101 I HA -0.580 3.805 4.170 0.359 0.000 0.248 101 I C 0.711 176.841 176.117 0.023 0.000 1.111 101 I CA 3.910 65.318 61.300 0.179 0.000 1.382 101 I CB -0.092 37.956 38.000 0.080 0.000 1.060 101 I HN 0.340 8.544 8.210 0.183 0.116 0.418 102 N N -2.978 115.709 118.700 -0.021 0.000 2.571 102 N HA -0.159 4.567 4.740 -0.023 0.000 0.189 102 N C 0.476 175.972 175.510 -0.023 0.000 1.154 102 N CA 1.609 54.645 53.050 -0.024 0.000 0.907 102 N CB 0.196 38.672 38.487 -0.018 0.000 0.977 102 N HN -0.335 8.023 8.380 -0.020 0.009 0.449 103 E N -0.632 119.545 120.200 -0.038 0.000 2.024 103 E HA -0.130 4.190 4.350 -0.050 0.000 0.190 103 E C 0.767 177.351 176.600 -0.028 0.000 0.974 103 E CA 2.270 58.636 56.400 -0.056 0.000 0.810 103 E CB 0.552 30.181 29.700 -0.119 0.000 0.775 103 E HN -0.103 7.988 8.360 -0.039 0.245 0.453 104 L N 0.296 121.515 121.223 -0.006 0.000 2.728 104 L HA 0.086 4.431 4.340 0.008 0.000 0.235 104 L C 0.066 176.955 176.870 0.031 0.000 1.197 104 L CA -0.323 54.530 54.840 0.022 0.000 0.992 104 L CB -0.233 41.860 42.059 0.057 0.000 1.263 104 L HN -0.544 7.684 8.230 -0.004 0.000 0.484 105 V N 0.000 119.926 119.914 0.019 0.000 2.409 105 V HA 0.000 4.129 4.120 0.015 0.000 0.244 105 V CA 0.000 62.309 62.300 0.016 0.000 1.235 105 V CB 0.000 31.828 31.823 0.009 0.000 1.184 105 V HN 0.000 8.102 8.190 0.010 0.094 0.556