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 1mdj_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 4.503 4.480 0.039 0.000 0.227 1 M C 0.000 176.350 176.300 0.083 0.000 1.140 1 M CA 0.000 55.328 55.300 0.046 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 V N 1.744 121.713 119.914 0.092 0.000 3.262 2 V HA 0.739 5.154 4.120 0.187 -0.183 0.313 2 V C 0.104 176.258 176.094 0.101 0.000 1.070 2 V CA -1.798 60.585 62.300 0.137 0.000 1.049 2 V CB 1.017 32.939 31.823 0.165 0.000 1.157 2 V HN 0.295 8.527 8.190 0.070 0.000 0.454 3 K N 1.912 122.380 120.400 0.114 0.000 2.588 3 K HA 0.255 4.607 4.320 0.053 0.000 0.250 3 K C -2.426 174.213 176.600 0.064 0.000 0.972 3 K CA -0.642 55.684 56.287 0.065 0.000 0.821 3 K CB 2.853 35.371 32.500 0.030 0.000 1.249 3 K HN 0.004 8.352 8.250 0.164 0.000 0.442 4 Q N 5.620 125.448 119.800 0.047 0.000 2.256 4 Q HA -0.018 4.340 4.340 0.030 0.000 0.254 4 Q C -0.971 175.036 176.000 0.013 0.000 0.916 4 Q CA -0.236 55.585 55.803 0.030 0.000 0.932 4 Q CB 0.970 29.726 28.738 0.029 0.000 1.207 4 Q HN 0.258 8.554 8.270 0.044 0.000 0.426 5 I N 7.372 127.940 120.570 -0.003 0.000 2.330 5 I HA 0.224 4.406 4.170 0.020 0.000 0.286 5 I C -0.549 175.568 176.117 -0.002 0.000 1.025 5 I CA -2.240 59.066 61.300 0.009 0.000 1.197 5 I CB -1.350 36.668 38.000 0.030 0.000 1.358 5 I HN 0.294 8.490 8.210 -0.023 0.000 0.467 6 E N 4.863 125.068 120.200 0.009 0.000 2.476 6 E HA 0.054 4.404 4.350 0.001 0.000 0.199 6 E C -0.742 175.864 176.600 0.011 0.000 1.021 6 E CA 0.167 56.571 56.400 0.006 0.000 0.907 6 E CB 1.313 31.018 29.700 0.009 0.000 0.974 6 E HN 0.506 8.875 8.360 0.014 0.000 0.489 7 S N -4.900 110.812 115.700 0.020 0.000 2.537 7 S HA 0.292 4.867 4.470 0.014 -0.098 0.270 7 S C -0.488 174.139 174.600 0.045 0.000 1.142 7 S CA -1.459 56.755 58.200 0.023 0.000 0.870 7 S CB 2.813 66.025 63.200 0.020 0.000 1.112 7 S HN -0.750 7.527 8.310 0.027 0.049 0.466 8 K N 2.088 122.510 120.400 0.036 0.000 2.218 8 K HA -0.415 3.953 4.320 0.080 0.000 0.205 8 K C 1.313 177.982 176.600 0.115 0.000 1.046 8 K CA 3.466 59.793 56.287 0.068 0.000 0.933 8 K CB -0.377 32.136 32.500 0.023 0.000 0.728 8 K HN 0.611 9.042 8.250 0.017 -0.170 0.454 9 T N -0.757 113.838 114.554 0.068 0.000 2.746 9 T HA -0.300 4.083 4.350 0.055 0.000 0.267 9 T C 1.415 176.146 174.700 0.053 0.000 1.039 9 T CA 4.515 66.647 62.100 0.054 0.000 1.142 9 T CB -0.560 68.326 68.868 0.031 0.000 0.866 9 T HN -0.111 8.122 8.240 0.048 0.036 0.444 10 A N 0.783 123.636 122.820 0.054 0.000 2.066 10 A HA -0.134 4.190 4.320 0.007 0.000 0.218 10 A C 1.493 179.101 177.584 0.040 0.000 1.157 10 A CA 2.322 54.378 52.037 0.032 0.000 0.670 10 A CB -1.033 17.984 19.000 0.029 0.000 0.804 10 A HN -0.389 7.703 8.150 0.055 0.090 0.453 11 F N 0.240 120.148 119.950 -0.069 0.000 2.010 11 F HA -0.512 3.939 4.527 -0.127 0.000 0.296 11 F C 0.987 176.716 175.800 -0.117 0.000 1.146 11 F CA 3.523 61.459 58.000 -0.107 0.000 1.181 11 F CB 0.090 39.030 39.000 -0.100 0.000 0.965 11 F HN -0.580 7.697 8.300 0.215 0.153 0.480 12 Q N -2.570 117.160 119.800 -0.116 0.000 2.096 12 Q HA -0.449 3.630 4.340 -0.436 0.000 0.204 12 Q C 2.496 178.371 176.000 -0.208 0.000 0.982 12 Q CA 3.201 58.868 55.803 -0.226 0.000 0.850 12 Q CB -0.690 28.034 28.738 -0.023 0.000 0.901 12 Q HN -0.468 7.917 8.270 0.191 0.000 0.422 13 E N -0.375 119.754 120.200 -0.118 0.000 2.118 13 E HA -0.355 3.947 4.350 -0.080 0.000 0.195 13 E C 2.231 178.753 176.600 -0.131 0.000 0.992 13 E CA 2.654 58.998 56.400 -0.094 0.000 0.804 13 E CB -0.464 29.207 29.700 -0.049 0.000 0.741 13 E HN -0.628 7.690 8.360 -0.065 0.003 0.458 14 A N -0.120 122.593 122.820 -0.179 0.000 1.883 14 A HA -0.247 4.003 4.320 -0.117 0.000 0.217 14 A C 2.409 179.863 177.584 -0.216 0.000 1.186 14 A CA 3.175 55.102 52.037 -0.183 0.000 0.624 14 A CB -0.808 18.065 19.000 -0.212 0.000 0.822 14 A HN 0.194 8.020 8.150 -0.190 0.210 0.444 15 L N -4.285 116.740 121.223 -0.330 0.000 2.046 15 L HA -0.427 3.785 4.340 -0.214 0.000 0.208 15 L C 2.159 178.940 176.870 -0.148 0.000 1.077 15 L CA 2.535 57.218 54.840 -0.263 0.000 0.747 15 L CB -0.484 41.356 42.059 -0.364 0.000 0.896 15 L HN -0.672 7.280 8.230 -0.463 0.000 0.432 16 D N -1.647 118.672 120.400 -0.136 0.000 2.117 16 D HA -0.291 4.311 4.640 -0.064 0.000 0.198 16 D C 2.248 178.510 176.300 -0.065 0.000 0.982 16 D CA 2.929 56.881 54.000 -0.080 0.000 0.828 16 D CB 0.500 41.260 40.800 -0.067 0.000 0.967 16 D HN -0.343 7.851 8.370 -0.171 0.074 0.464 17 A N -1.888 120.890 122.820 -0.071 0.000 2.169 17 A HA 0.056 4.350 4.320 -0.042 0.000 0.212 17 A C 1.010 178.561 177.584 -0.056 0.000 1.153 17 A CA 1.590 53.594 52.037 -0.054 0.000 0.756 17 A CB -0.525 18.445 19.000 -0.050 0.000 0.813 17 A HN 0.165 8.156 8.150 -0.089 0.106 0.471 18 A N -3.538 119.239 122.820 -0.072 0.000 2.216 18 A HA -0.177 4.101 4.320 -0.069 0.000 0.214 18 A C 0.009 177.562 177.584 -0.052 0.000 1.160 18 A CA 0.514 52.509 52.037 -0.070 0.000 0.725 18 A CB -0.193 18.756 19.000 -0.084 0.000 0.784 18 A HN -0.393 7.529 8.150 -0.088 0.175 0.472 19 G N -1.513 107.262 108.800 -0.042 0.000 2.557 19 G HA2 -0.527 3.418 3.960 -0.025 0.000 0.292 19 G HA3 -0.527 3.416 3.960 -0.028 0.000 0.292 19 G C -0.949 173.939 174.900 -0.021 0.000 1.162 19 G CA 1.562 46.645 45.100 -0.029 0.000 0.964 19 G HN -0.502 7.683 8.290 -0.045 0.078 0.541 20 D N 4.515 124.905 120.400 -0.018 0.000 2.538 20 D HA 0.116 4.755 4.640 -0.001 0.000 0.241 20 D C -0.012 176.283 176.300 -0.008 0.000 1.297 20 D CA -1.082 52.914 54.000 -0.007 0.000 0.804 20 D CB 0.857 41.656 40.800 -0.002 0.000 1.122 20 D HN 0.001 8.358 8.370 -0.021 0.000 0.519 21 K N -0.210 120.176 120.400 -0.023 0.000 2.187 21 K HA 0.009 4.317 4.320 -0.020 0.000 0.247 21 K C -0.166 176.414 176.600 -0.033 0.000 1.019 21 K CA 0.258 56.525 56.287 -0.034 0.000 0.893 21 K CB 0.877 33.341 32.500 -0.060 0.000 1.025 21 K HN -0.875 7.356 8.250 -0.031 0.000 0.500 22 L N -1.360 119.839 121.223 -0.039 0.000 2.479 22 L HA -0.171 4.193 4.340 0.041 0.000 0.270 22 L C -0.799 176.033 176.870 -0.062 0.000 1.236 22 L CA 1.023 55.858 54.840 -0.009 0.000 0.823 22 L CB 1.133 43.195 42.059 0.005 0.000 1.098 22 L HN 0.321 8.524 8.230 -0.045 0.000 0.500 23 V N 0.945 120.864 119.914 0.008 0.000 2.559 23 V HA 0.460 4.709 4.120 -0.152 -0.220 0.289 23 V C -1.428 174.672 176.094 0.009 0.000 1.036 23 V CA -0.792 61.492 62.300 -0.026 0.000 0.887 23 V CB 1.797 33.646 31.823 0.044 0.000 1.022 23 V HN -0.213 8.038 8.190 0.101 0.000 0.442 24 V N 8.455 128.333 119.914 -0.060 0.000 2.435 24 V HA 0.554 4.550 4.120 -0.493 -0.172 0.290 24 V C -1.021 175.231 176.094 0.262 0.000 1.030 24 V CA -1.385 60.842 62.300 -0.121 0.000 0.881 24 V CB 1.767 33.555 31.823 -0.058 0.000 0.983 24 V HN 0.348 8.458 8.190 -0.133 0.000 0.445 25 V N 6.030 126.043 119.914 0.165 0.000 2.483 25 V HA 0.135 4.357 4.120 0.170 0.000 0.295 25 V C -1.868 174.124 176.094 -0.170 0.000 1.035 25 V CA -1.717 60.651 62.300 0.114 0.000 0.896 25 V CB 1.494 33.437 31.823 0.199 0.000 0.986 25 V HN 0.898 9.006 8.190 0.041 0.106 0.447 26 D N 5.657 125.733 120.400 -0.540 0.000 2.473 26 D HA 0.201 4.192 4.640 -1.082 0.000 0.226 26 D C -1.030 174.892 176.300 -0.630 0.000 1.089 26 D CA -1.858 51.584 54.000 -0.930 0.000 0.883 26 D CB 0.256 40.148 40.800 -1.514 0.000 1.029 26 D HN -0.139 8.010 8.370 -0.369 0.000 0.517 27 F N 7.790 127.437 119.950 -0.506 0.000 2.619 27 F HA 0.044 4.434 4.527 -0.229 0.000 0.350 27 F C -0.806 174.791 175.800 -0.338 0.000 1.259 27 F CA 0.390 58.199 58.000 -0.319 0.000 1.204 27 F CB -1.122 37.728 39.000 -0.250 0.000 1.556 27 F HN -0.197 7.980 8.300 -0.204 0.000 0.650 28 S N 2.661 118.234 115.700 -0.213 0.000 2.721 28 S HA 0.275 4.615 4.470 -0.216 0.000 0.296 28 S C -2.174 172.328 174.600 -0.163 0.000 1.093 28 S CA -1.554 56.519 58.200 -0.212 0.000 0.959 28 S CB 2.937 65.993 63.200 -0.240 0.000 1.301 28 S HN -0.366 7.761 8.310 -0.262 0.026 0.550 29 A N -1.921 120.760 122.820 -0.233 0.000 2.402 29 A HA 0.325 4.582 4.320 -0.104 0.000 0.291 29 A C -1.023 176.378 177.584 -0.304 0.000 1.051 29 A CA -0.728 51.140 52.037 -0.283 0.000 0.716 29 A CB 2.440 21.082 19.000 -0.596 0.000 1.223 29 A HN 0.248 8.241 8.150 -0.262 0.000 0.425 30 T N 4.965 119.457 114.554 -0.102 0.000 2.881 30 T HA -0.257 4.050 4.350 -0.071 0.000 0.270 30 T C 0.820 175.515 174.700 -0.009 0.000 1.068 30 T CA 2.661 64.737 62.100 -0.039 0.000 1.131 30 T CB 0.263 69.156 68.868 0.042 0.000 0.871 30 T HN 0.144 8.537 8.240 -0.007 -0.157 0.479 31 W N -4.860 116.432 121.300 -0.014 0.000 3.003 31 W HA 0.176 4.831 4.660 -0.008 0.000 0.257 31 W C -1.307 175.208 176.519 -0.007 0.000 1.308 31 W CA -2.337 55.003 57.345 -0.009 0.000 1.529 31 W CB -0.870 28.584 29.460 -0.009 0.000 1.115 31 W HN -0.570 7.599 8.180 0.031 0.030 0.659 32 C N 3.208 121.877 119.300 -1.051 0.000 2.347 32 C HA 0.237 4.163 4.460 -0.889 0.000 0.353 32 C C 1.198 175.932 174.990 -0.426 0.000 1.273 32 C CA -0.266 58.139 59.018 -1.021 0.000 1.861 32 C CB 0.602 27.513 27.740 -1.381 0.000 2.420 32 C HN -0.547 6.834 8.230 -1.139 0.165 0.542 33 G N 5.010 113.666 108.800 -0.240 0.000 2.453 33 G HA2 -0.164 3.738 3.960 -0.098 0.000 0.215 33 G HA3 -0.164 3.752 3.960 -0.074 0.000 0.215 33 G C -1.495 173.333 174.900 -0.121 0.000 1.201 33 G CA 2.677 47.704 45.100 -0.123 0.000 0.784 33 G HN 0.746 8.911 8.290 -0.208 0.000 0.545 34 P HA -0.236 4.152 4.420 -0.052 0.000 0.217 34 P C 0.100 177.338 177.300 -0.103 0.000 1.148 34 P CA 2.269 65.314 63.100 -0.091 0.000 0.834 34 P CB -0.931 30.714 31.700 -0.091 0.000 0.783 35 A N -3.890 118.825 122.820 -0.175 0.000 1.835 35 A HA -0.231 4.008 4.320 -0.136 0.000 0.213 35 A C 1.728 179.242 177.584 -0.116 0.000 1.210 35 A CA 2.188 54.123 52.037 -0.171 0.000 0.605 35 A CB -0.477 18.365 19.000 -0.263 0.000 0.860 35 A HN -0.210 7.772 8.150 -0.246 0.020 0.447 36 K N -0.298 120.023 120.400 -0.131 0.000 2.360 36 K HA -0.310 3.978 4.320 -0.054 0.000 0.201 36 K C 2.264 178.861 176.600 -0.005 0.000 1.046 36 K CA 2.445 58.692 56.287 -0.067 0.000 0.945 36 K CB -0.209 32.243 32.500 -0.079 0.000 0.750 36 K HN -0.411 7.724 8.250 -0.192 0.000 0.464 37 M N 0.278 119.873 119.600 -0.008 0.000 2.346 37 M HA -0.283 4.224 4.480 0.044 0.000 0.263 37 M C 1.221 177.588 176.300 0.112 0.000 1.064 37 M CA 2.533 57.858 55.300 0.041 0.000 1.083 37 M CB 0.055 32.667 32.600 0.020 0.000 1.399 37 M HN 0.273 8.299 8.290 -0.047 0.236 0.435 38 I N -3.468 117.174 120.570 0.120 0.000 3.875 38 I HA -0.168 4.160 4.170 0.264 0.000 0.329 38 I C -0.256 176.053 176.117 0.320 0.000 1.295 38 I CA -0.081 61.355 61.300 0.226 0.000 1.129 38 I CB -1.717 36.404 38.000 0.202 0.000 1.008 38 I HN -0.243 7.858 8.210 0.065 0.148 0.413 39 K N 1.033 121.568 120.400 0.224 0.000 2.148 39 K HA -0.040 4.477 4.320 0.327 0.000 0.204 39 K C -0.718 176.035 176.600 0.255 0.000 1.050 39 K CA 4.431 60.859 56.287 0.236 0.000 0.942 39 K CB -2.065 30.493 32.500 0.097 0.000 0.724 39 K HN 0.023 8.176 8.250 0.148 0.186 0.446 40 P HA -0.062 4.397 4.420 0.065 0.000 0.231 40 P C -0.974 176.267 177.300 -0.098 0.000 1.158 40 P CA 1.709 64.846 63.100 0.063 0.000 0.763 40 P CB -0.517 31.189 31.700 0.011 0.000 0.805 41 F N -2.942 117.079 119.950 0.118 0.000 2.480 41 F HA -0.109 4.442 4.527 0.039 0.000 0.258 41 F C 1.535 177.360 175.800 0.043 0.000 0.941 41 F CA 3.053 61.101 58.000 0.080 0.000 1.085 41 F CB 0.444 39.507 39.000 0.106 0.000 1.222 41 F HN -0.658 7.736 8.300 0.493 0.201 0.724 42 F N 0.470 120.547 119.950 0.212 0.000 2.045 42 F HA -0.562 3.896 4.527 -0.115 0.000 0.297 42 F C 0.977 176.651 175.800 -0.209 0.000 1.114 42 F CA 4.085 62.085 58.000 -0.000 0.000 1.207 42 F CB 0.147 39.273 39.000 0.211 0.000 0.964 42 F HN -0.538 8.132 8.300 0.617 0.000 0.486 43 H N -2.326 116.718 119.070 -0.043 0.000 2.423 43 H HA -0.191 4.135 4.556 -0.383 0.000 0.297 43 H C 2.638 177.807 175.328 -0.266 0.000 1.075 43 H CA 2.762 58.695 56.048 -0.192 0.000 1.342 43 H CB 0.071 29.859 29.762 0.043 0.000 1.395 43 H HN -0.627 7.932 8.280 0.465 0.000 0.530 44 S N 1.110 116.671 115.700 -0.231 0.000 2.368 44 S HA -0.304 3.982 4.470 -0.308 0.000 0.225 44 S C 1.942 176.335 174.600 -0.345 0.000 1.030 44 S CA 3.548 61.582 58.200 -0.276 0.000 0.999 44 S CB -0.255 62.834 63.200 -0.184 0.000 0.844 44 S HN -0.811 7.381 8.310 -0.010 0.113 0.459 45 L N 0.033 121.016 121.223 -0.400 0.000 2.450 45 L HA -0.380 3.926 4.340 -0.058 0.000 0.225 45 L C 1.558 178.288 176.870 -0.233 0.000 1.145 45 L CA 2.583 57.246 54.840 -0.294 0.000 0.801 45 L CB -1.083 40.694 42.059 -0.470 0.000 0.924 45 L HN 0.475 8.463 8.230 -0.403 0.000 0.447 46 S N -0.477 114.965 115.700 -0.431 0.000 2.419 46 S HA -0.321 4.309 4.470 0.267 0.000 0.235 46 S C 1.620 176.200 174.600 -0.035 0.000 1.019 46 S CA 3.348 61.485 58.200 -0.105 0.000 0.982 46 S CB -0.548 62.483 63.200 -0.282 0.000 0.789 46 S HN -0.323 7.403 8.310 -0.642 0.198 0.490 47 E N -1.433 118.699 120.200 -0.114 0.000 2.364 47 E HA 0.054 4.369 4.350 -0.058 0.000 0.196 47 E C 1.394 177.941 176.600 -0.087 0.000 0.990 47 E CA 0.758 57.107 56.400 -0.084 0.000 0.886 47 E CB 0.040 29.677 29.700 -0.105 0.000 0.866 47 E HN 0.072 8.185 8.360 -0.190 0.133 0.493 48 K N -0.661 119.677 120.400 -0.103 0.000 2.361 48 K HA -0.068 4.111 4.320 -0.235 0.000 0.196 48 K C 0.855 177.202 176.600 -0.422 0.000 1.039 48 K CA 1.197 57.341 56.287 -0.239 0.000 1.001 48 K CB 1.148 33.514 32.500 -0.224 0.000 0.795 48 K HN -0.760 7.335 8.250 -0.083 0.106 0.495 49 Y N 0.004 120.350 120.300 0.076 0.000 2.511 49 Y HA 0.208 4.800 4.550 0.070 0.000 0.356 49 Y C -0.684 175.279 175.900 0.105 0.000 1.002 49 Y CA -2.074 56.098 58.100 0.120 0.000 1.127 49 Y CB 0.467 39.069 38.460 0.237 0.000 1.137 49 Y HN 0.097 8.345 8.280 0.159 0.127 0.652 50 S N 0.868 116.642 115.700 0.124 0.000 2.595 50 S HA -0.185 4.340 4.470 0.091 0.000 0.235 50 S C 1.180 175.809 174.600 0.048 0.000 0.974 50 S CA 1.547 59.791 58.200 0.073 0.000 0.942 50 S CB 0.233 63.447 63.200 0.022 0.000 0.766 50 S HN -0.041 8.294 8.310 0.042 0.000 0.536 51 N N -0.448 118.299 118.700 0.079 0.000 2.336 51 N HA 0.067 4.813 4.740 0.010 0.000 0.189 51 N C -1.444 174.052 175.510 -0.024 0.000 1.113 51 N CA 0.182 53.255 53.050 0.038 0.000 0.858 51 N CB 0.386 38.917 38.487 0.075 0.000 0.970 51 N HN -0.141 8.235 8.380 0.148 0.092 0.471 52 V N -0.773 119.090 119.914 -0.085 0.000 2.715 52 V HA 0.078 4.041 4.120 -0.262 0.000 0.310 52 V C -0.971 174.737 176.094 -0.644 0.000 1.054 52 V CA -1.598 60.485 62.300 -0.361 0.000 0.928 52 V CB 2.552 34.091 31.823 -0.474 0.000 1.007 52 V HN -0.381 7.632 8.190 0.010 0.183 0.437 53 I N 3.759 123.964 120.570 -0.609 0.000 2.331 53 I HA 0.125 4.073 4.170 -0.369 0.000 0.292 53 I C -1.294 174.416 176.117 -0.679 0.000 0.998 53 I CA -2.545 58.462 61.300 -0.487 0.000 1.267 53 I CB -0.293 37.572 38.000 -0.226 0.000 1.386 53 I HN 0.024 7.957 8.210 -0.461 0.000 0.476 54 F N 5.460 125.373 119.950 -0.061 0.000 2.482 54 F HA 0.617 5.338 4.527 0.042 -0.169 0.331 54 F C -0.628 175.239 175.800 0.111 0.000 1.115 54 F CA -1.502 56.469 58.000 -0.049 0.000 0.955 54 F CB 2.211 40.950 39.000 -0.434 0.000 1.136 54 F HN -0.362 7.859 8.300 -0.130 0.000 0.452 55 L N 0.888 122.368 121.223 0.427 0.000 2.298 55 L HA 0.795 5.394 4.340 0.168 -0.158 0.268 55 L C -0.888 176.124 176.870 0.236 0.000 1.010 55 L CA -1.712 53.264 54.840 0.228 0.000 0.812 55 L CB 3.740 45.848 42.059 0.082 0.000 1.331 55 L HN 0.645 9.220 8.230 0.574 0.000 0.450 56 E N -1.085 119.144 120.200 0.049 0.000 2.331 56 E HA 0.383 4.766 4.350 -0.161 -0.129 0.275 56 E C -2.195 174.283 176.600 -0.203 0.000 0.895 56 E CA -0.939 55.420 56.400 -0.069 0.000 0.753 56 E CB 4.373 34.101 29.700 0.047 0.000 1.216 56 E HN 0.039 8.414 8.360 0.024 0.000 0.434 57 V N 3.177 122.887 119.914 -0.339 0.000 2.760 57 V HA 0.306 4.299 4.120 -0.213 0.000 0.309 57 V C -1.798 174.188 176.094 -0.180 0.000 1.077 57 V CA -1.385 60.713 62.300 -0.337 0.000 0.910 57 V CB 3.925 35.291 31.823 -0.762 0.000 1.008 57 V HN -0.001 7.966 8.190 -0.371 0.000 0.424 58 D N 6.009 126.364 120.400 -0.075 0.000 2.456 58 D HA 0.225 4.862 4.640 -0.005 0.000 0.219 58 D C 1.257 177.587 176.300 0.049 0.000 1.126 58 D CA -1.087 52.914 54.000 0.001 0.000 0.890 58 D CB 0.700 41.516 40.800 0.027 0.000 1.025 58 D HN 0.406 8.734 8.370 -0.069 0.000 0.511 59 V N 1.566 121.529 119.914 0.082 0.000 2.982 59 V HA -0.254 3.946 4.120 0.134 0.000 0.265 59 V C -0.062 176.101 176.094 0.115 0.000 1.122 59 V CA 2.537 64.909 62.300 0.121 0.000 1.143 59 V CB -1.052 30.846 31.823 0.125 0.000 0.726 59 V HN -0.200 8.024 8.190 0.057 0.000 0.507 60 D N -0.454 120.030 120.400 0.140 0.000 2.431 60 D HA 0.044 4.741 4.640 0.094 0.000 0.235 60 D C 1.277 177.613 176.300 0.059 0.000 0.980 60 D CA 2.914 56.985 54.000 0.118 0.000 0.912 60 D CB 1.121 42.034 40.800 0.189 0.000 1.056 60 D HN -0.644 7.880 8.370 0.150 -0.063 0.494 61 D N 0.054 120.490 120.400 0.061 0.000 2.354 61 D HA -0.009 4.642 4.640 0.019 0.000 0.209 61 D C 0.233 176.546 176.300 0.022 0.000 1.015 61 D CA 0.564 54.583 54.000 0.031 0.000 0.867 61 D CB 1.218 42.038 40.800 0.033 0.000 0.933 61 D HN 0.081 8.874 8.370 0.082 -0.374 0.520 62 A N -0.177 122.658 122.820 0.026 0.000 2.985 62 A HA 0.516 4.957 4.320 0.008 -0.115 0.303 62 A C -0.566 177.030 177.584 0.020 0.000 1.048 62 A CA -1.570 50.475 52.037 0.014 0.000 1.016 62 A CB -0.165 18.835 19.000 -0.000 0.000 1.118 62 A HN 0.103 8.141 8.150 0.040 0.136 0.529 63 Q N -1.371 118.441 119.800 0.020 0.000 2.443 63 Q HA -0.398 3.960 4.340 0.029 0.000 0.213 63 Q C 0.445 176.444 176.000 -0.001 0.000 0.982 63 Q CA 2.614 58.427 55.803 0.016 0.000 0.894 63 Q CB -0.496 28.247 28.738 0.009 0.000 0.947 63 Q HN 0.262 8.483 8.270 0.018 0.059 0.480 64 D N -1.294 119.101 120.400 -0.007 0.000 2.149 64 D HA -0.218 4.409 4.640 -0.022 0.000 0.201 64 D C 1.667 177.936 176.300 -0.051 0.000 0.972 64 D CA 2.547 56.533 54.000 -0.023 0.000 0.835 64 D CB -0.962 39.829 40.800 -0.016 0.000 0.966 64 D HN 0.061 8.356 8.370 -0.002 0.074 0.476 65 V N 1.349 121.230 119.914 -0.054 0.000 2.323 65 V HA -0.347 3.624 4.120 -0.249 0.000 0.244 65 V C 2.113 178.182 176.094 -0.040 0.000 1.041 65 V CA 2.512 64.739 62.300 -0.122 0.000 1.025 65 V CB -0.972 30.787 31.823 -0.107 0.000 0.656 65 V HN -0.326 7.849 8.190 -0.026 0.000 0.451 66 A N -0.789 122.063 122.820 0.053 0.000 1.972 66 A HA -0.373 3.881 4.320 -0.110 0.000 0.219 66 A C 2.233 179.769 177.584 -0.080 0.000 1.169 66 A CA 3.152 55.180 52.037 -0.014 0.000 0.635 66 A CB -0.967 18.058 19.000 0.042 0.000 0.810 66 A HN -0.405 7.788 8.150 0.072 0.000 0.446 67 S N -1.136 114.533 115.700 -0.051 0.000 2.348 67 S HA -0.311 4.131 4.470 -0.047 0.000 0.221 67 S C 2.474 177.034 174.600 -0.065 0.000 1.033 67 S CA 3.525 61.695 58.200 -0.050 0.000 1.010 67 S CB -0.709 62.471 63.200 -0.033 0.000 0.891 67 S HN 0.036 8.201 8.310 -0.032 0.126 0.442 68 E N 1.860 122.014 120.200 -0.077 0.000 2.153 68 E HA -0.189 4.133 4.350 -0.046 0.000 0.194 68 E C 1.005 177.553 176.600 -0.087 0.000 0.988 68 E CA 2.153 58.509 56.400 -0.073 0.000 0.811 68 E CB -0.003 29.644 29.700 -0.089 0.000 0.746 68 E HN -0.604 7.707 8.360 -0.081 0.000 0.466 69 A N -3.695 119.039 122.820 -0.143 0.000 2.251 69 A HA 0.002 4.261 4.320 -0.101 0.000 0.209 69 A C -1.286 176.190 177.584 -0.180 0.000 1.187 69 A CA -0.505 51.423 52.037 -0.181 0.000 0.823 69 A CB 0.431 19.209 19.000 -0.371 0.000 0.846 69 A HN -0.484 7.464 8.150 -0.157 0.108 0.486 70 E N -4.153 115.966 120.200 -0.135 0.000 2.228 70 E HA -0.432 3.868 4.350 -0.084 0.000 0.213 70 E C -1.365 175.149 176.600 -0.143 0.000 1.282 70 E CA 0.483 56.819 56.400 -0.107 0.000 0.707 70 E CB -2.434 27.223 29.700 -0.073 0.000 1.150 70 E HN -0.450 7.631 8.360 -0.115 0.210 0.362 71 V N -1.077 118.721 119.914 -0.194 0.000 2.488 71 V HA -0.172 3.807 4.120 -0.233 0.000 0.277 71 V C 0.167 176.192 176.094 -0.115 0.000 1.046 71 V CA 1.265 63.433 62.300 -0.219 0.000 0.986 71 V CB 0.114 31.741 31.823 -0.326 0.000 0.989 71 V HN -0.360 7.713 8.190 -0.194 0.000 0.475 72 K N 5.353 125.699 120.400 -0.090 0.000 2.438 72 K HA 0.211 4.510 4.320 -0.035 0.000 0.206 72 K C -1.166 175.412 176.600 -0.036 0.000 1.081 72 K CA -1.036 55.223 56.287 -0.047 0.000 1.053 72 K CB 0.583 33.061 32.500 -0.036 0.000 0.908 72 K HN 0.389 8.576 8.250 -0.104 0.000 0.556 73 A N 0.776 123.564 122.820 -0.054 0.000 2.465 73 A HA 0.291 4.595 4.320 -0.026 0.000 0.292 73 A C -2.525 175.019 177.584 -0.067 0.000 1.041 73 A CA 0.297 52.309 52.037 -0.041 0.000 0.718 73 A CB 2.048 21.033 19.000 -0.024 0.000 1.266 73 A HN -0.245 7.855 8.150 -0.083 0.000 0.403 74 T N -0.216 114.296 114.554 -0.069 0.000 2.918 74 T HA 0.596 4.945 4.350 -0.135 -0.080 0.286 74 T C -1.418 173.213 174.700 -0.114 0.000 1.026 74 T CA -4.131 57.902 62.100 -0.111 0.000 1.031 74 T CB 1.098 69.899 68.868 -0.113 0.000 1.046 74 T HN -0.090 8.119 8.240 -0.052 0.000 0.479 75 P HA 0.175 4.644 4.420 -0.287 -0.222 0.278 75 P C -1.256 175.828 177.300 -0.360 0.000 1.238 75 P CA -0.850 62.059 63.100 -0.319 0.000 0.794 75 P CB 1.087 32.516 31.700 -0.452 0.000 0.955 76 T N 3.035 117.351 114.554 -0.398 0.000 2.809 76 T HA 0.342 4.562 4.350 -0.217 0.000 0.296 76 T C -0.894 173.561 174.700 -0.408 0.000 1.015 76 T CA -0.942 60.974 62.100 -0.307 0.000 0.954 76 T CB 1.239 69.957 68.868 -0.250 0.000 0.950 76 T HN -0.196 7.843 8.240 -0.335 0.000 0.450 77 F N 7.661 127.455 119.950 -0.260 0.000 2.420 77 F HA 0.509 5.130 4.527 -0.236 -0.235 0.352 77 F C -0.542 175.173 175.800 -0.142 0.000 1.108 77 F CA -0.602 57.190 58.000 -0.346 0.000 1.162 77 F CB 0.832 39.355 39.000 -0.796 0.000 1.118 77 F HN 0.361 8.423 8.300 -0.242 0.093 0.510 78 Q N 0.936 120.821 119.800 0.142 0.000 2.353 78 Q HA 0.440 4.950 4.340 0.285 0.000 0.268 78 Q C -1.310 174.756 176.000 0.109 0.000 1.045 78 Q CA -1.308 54.646 55.803 0.250 0.000 0.811 78 Q CB 4.023 33.033 28.738 0.452 0.000 1.305 78 Q HN 0.264 8.615 8.270 0.135 0.000 0.447 79 F N 1.167 121.109 119.950 -0.013 0.000 2.458 79 F HA 0.818 5.662 4.527 0.195 -0.199 0.336 79 F C -0.733 174.920 175.800 -0.245 0.000 1.114 79 F CA -1.370 56.641 58.000 0.018 0.000 0.987 79 F CB 2.186 41.195 39.000 0.014 0.000 1.130 79 F HN 0.460 9.000 8.300 0.401 0.000 0.458 80 F N 1.981 122.046 119.950 0.191 0.000 2.593 80 F HA 0.742 5.520 4.527 0.144 -0.165 0.320 80 F C -1.693 174.151 175.800 0.073 0.000 1.060 80 F CA -1.501 56.572 58.000 0.121 0.000 0.940 80 F CB 5.351 44.388 39.000 0.061 0.000 1.268 80 F HN 0.931 9.338 8.300 0.363 0.110 0.475 81 K N -1.743 118.800 120.400 0.239 0.000 2.589 81 K HA 0.339 4.721 4.320 0.103 0.000 0.253 81 K C -0.323 176.336 176.600 0.098 0.000 0.974 81 K CA -0.241 56.122 56.287 0.126 0.000 0.835 81 K CB 2.996 35.550 32.500 0.091 0.000 1.272 81 K HN 0.837 9.146 8.250 0.280 0.108 0.444 82 K N 5.284 125.718 120.400 0.056 0.000 3.088 82 K HA -0.353 3.974 4.320 0.011 0.000 0.273 82 K C -0.235 176.392 176.600 0.045 0.000 1.111 82 K CA 1.404 57.711 56.287 0.034 0.000 0.803 82 K CB -1.412 31.108 32.500 0.033 0.000 1.226 82 K HN 1.151 9.425 8.250 0.040 0.000 0.485 83 G N -5.998 102.840 108.800 0.064 0.000 2.176 83 G HA2 -0.401 3.553 3.960 -0.010 0.000 0.253 83 G HA3 -0.401 3.576 3.960 0.028 0.000 0.253 83 G C -0.468 174.555 174.900 0.204 0.000 0.979 83 G CA -0.059 45.082 45.100 0.068 0.000 0.641 83 G HN 0.216 8.516 8.290 0.074 0.035 0.530 84 Q N 0.303 120.234 119.800 0.219 0.000 2.266 84 Q HA 0.268 4.739 4.340 0.218 0.000 0.261 84 Q C -1.076 175.035 176.000 0.186 0.000 0.985 84 Q CA -2.182 53.742 55.803 0.201 0.000 0.873 84 Q CB 2.048 30.849 28.738 0.105 0.000 1.306 84 Q HN 0.035 8.203 8.270 0.173 0.206 0.447 85 K N 4.221 124.656 120.400 0.058 0.000 2.144 85 K HA 0.133 4.242 4.320 -0.628 -0.165 0.270 85 K C -0.161 176.361 176.600 -0.129 0.000 1.005 85 K CA -0.042 56.076 56.287 -0.281 0.000 0.932 85 K CB 0.857 33.163 32.500 -0.324 0.000 1.021 85 K HN 0.377 8.694 8.250 0.111 0.000 0.462 86 V N 0.367 120.202 119.914 -0.132 0.000 3.431 86 V HA 0.519 4.613 4.120 -0.042 0.000 0.255 86 V C -0.541 175.514 176.094 -0.065 0.000 1.403 86 V CA -0.966 61.302 62.300 -0.054 0.000 1.101 86 V CB 2.275 34.091 31.823 -0.011 0.000 0.891 86 V HN 0.251 8.319 8.190 -0.202 0.000 0.446 87 G N -0.272 108.493 108.800 -0.059 0.000 2.495 87 G HA2 0.045 3.981 3.960 -0.041 0.000 0.294 87 G HA3 0.045 3.929 3.960 -0.127 0.000 0.294 87 G C -3.079 171.867 174.900 0.078 0.000 1.397 87 G CA 0.485 45.555 45.100 -0.051 0.000 0.790 87 G HN -0.772 7.486 8.290 -0.052 0.000 0.486 88 E N -2.843 117.432 120.200 0.126 0.000 2.392 88 E HA 0.518 5.264 4.350 0.505 -0.093 0.281 88 E C -1.941 174.846 176.600 0.311 0.000 1.088 88 E CA -1.107 55.452 56.400 0.266 0.000 0.850 88 E CB 3.142 32.920 29.700 0.129 0.000 1.267 88 E HN 0.011 8.416 8.360 0.075 0.000 0.438 89 F N -2.771 117.350 119.950 0.286 0.000 2.652 89 F HA 0.328 4.930 4.527 0.124 0.000 0.320 89 F C -2.301 173.669 175.800 0.284 0.000 1.115 89 F CA -0.488 57.637 58.000 0.208 0.000 1.053 89 F CB 1.929 41.019 39.000 0.151 0.000 1.297 89 F HN 0.630 8.852 8.300 0.055 0.111 0.471 90 S N 3.241 119.154 115.700 0.355 0.000 2.677 90 S HA 0.609 5.273 4.470 0.153 -0.102 0.290 90 S C -0.052 174.777 174.600 0.382 0.000 1.124 90 S CA -1.339 57.007 58.200 0.243 0.000 1.017 90 S CB 2.235 65.483 63.200 0.080 0.000 1.215 90 S HN 0.226 8.728 8.310 0.320 0.000 0.524 91 G N -1.278 107.663 108.800 0.236 0.000 3.190 91 G HA2 -0.313 3.721 3.960 0.123 0.000 0.686 91 G HA3 -0.313 3.767 3.960 0.199 0.000 0.686 91 G C -1.676 173.383 174.900 0.265 0.000 1.033 91 G CA -0.406 44.816 45.100 0.204 0.000 0.797 91 G HN -0.269 8.102 8.290 0.137 0.000 0.567 92 A N 3.309 126.227 122.820 0.163 0.000 2.594 92 A HA -0.255 4.206 4.320 0.236 0.000 0.291 92 A C -0.928 176.729 177.584 0.122 0.000 1.374 92 A CA 0.549 52.678 52.037 0.155 0.000 1.025 92 A CB -1.163 17.872 19.000 0.059 0.000 1.072 92 A HN 0.296 8.509 8.150 0.104 0.000 0.555 93 N N 5.912 124.730 118.700 0.196 0.000 2.725 93 N HA 0.131 4.854 4.740 -0.028 0.000 0.248 93 N C -0.025 175.488 175.510 0.005 0.000 1.402 93 N CA -0.575 52.508 53.050 0.054 0.000 0.766 93 N CB 1.234 39.727 38.487 0.010 0.000 1.223 93 N HN -0.328 8.273 8.380 0.370 0.000 0.515 94 K N 2.437 122.767 120.400 -0.116 0.000 2.097 94 K HA -0.337 3.931 4.320 -0.087 0.000 0.206 94 K C 1.060 177.614 176.600 -0.077 0.000 1.049 94 K CA 2.739 58.930 56.287 -0.161 0.000 0.933 94 K CB -0.565 31.593 32.500 -0.570 0.000 0.717 94 K HN 0.283 8.425 8.250 -0.180 0.000 0.442 95 E N -0.862 119.277 120.200 -0.102 0.000 2.204 95 E HA -0.249 4.122 4.350 0.035 0.000 0.194 95 E C 1.993 178.570 176.600 -0.038 0.000 0.989 95 E CA 2.652 59.035 56.400 -0.029 0.000 0.824 95 E CB -1.161 28.513 29.700 -0.044 0.000 0.756 95 E HN 0.122 8.374 8.360 -0.159 0.014 0.477 96 K N -0.111 120.231 120.400 -0.097 0.000 2.097 96 K HA -0.206 3.996 4.320 -0.197 0.000 0.205 96 K C 2.019 178.617 176.600 -0.005 0.000 1.050 96 K CA 3.010 59.179 56.287 -0.197 0.000 0.938 96 K CB -0.248 31.898 32.500 -0.590 0.000 0.718 96 K HN -0.420 7.800 8.250 -0.104 -0.033 0.442 97 L N -3.124 118.179 121.223 0.133 0.000 2.081 97 L HA -0.426 4.201 4.340 0.479 0.000 0.212 97 L C 1.921 178.886 176.870 0.159 0.000 1.080 97 L CA 3.069 58.049 54.840 0.232 0.000 0.754 97 L CB -0.665 41.443 42.059 0.080 0.000 0.893 97 L HN -0.609 7.566 8.230 0.068 0.096 0.433 98 E N -0.456 119.796 120.200 0.087 0.000 2.015 98 E HA -0.391 3.960 4.350 0.002 0.000 0.191 98 E C 1.745 178.357 176.600 0.020 0.000 0.991 98 E CA 3.148 59.581 56.400 0.054 0.000 0.802 98 E CB -0.262 29.502 29.700 0.105 0.000 0.759 98 E HN -0.715 7.582 8.360 0.078 0.110 0.447 99 A N -1.529 121.294 122.820 0.004 0.000 1.908 99 A HA -0.273 4.039 4.320 -0.015 0.000 0.218 99 A C 2.520 180.078 177.584 -0.043 0.000 1.181 99 A CA 3.260 55.279 52.037 -0.029 0.000 0.627 99 A CB -0.627 18.332 19.000 -0.068 0.000 0.818 99 A HN -0.550 7.600 8.150 0.000 0.000 0.445 100 T N 1.136 115.672 114.554 -0.030 0.000 2.737 100 T HA -0.332 3.920 4.350 -0.163 0.000 0.265 100 T C 1.856 176.548 174.700 -0.013 0.000 1.038 100 T CA 5.679 67.728 62.100 -0.085 0.000 1.144 100 T CB -0.271 68.561 68.868 -0.060 0.000 0.866 100 T HN 0.171 8.300 8.240 -0.002 0.110 0.434 101 I N 1.246 121.887 120.570 0.119 0.000 2.142 101 I HA -0.625 3.668 4.170 0.205 0.000 0.240 101 I C 1.479 177.577 176.117 -0.030 0.000 1.078 101 I CA 4.020 65.370 61.300 0.084 0.000 1.343 101 I CB -0.026 37.948 38.000 -0.044 0.000 1.046 101 I HN 0.041 8.234 8.210 0.155 0.110 0.405 102 N N -1.939 116.727 118.700 -0.056 0.000 2.443 102 N HA -0.266 4.462 4.740 -0.019 0.000 0.184 102 N C 1.158 176.659 175.510 -0.014 0.000 1.037 102 N CA 2.439 55.475 53.050 -0.023 0.000 0.896 102 N CB -0.050 38.444 38.487 0.011 0.000 0.959 102 N HN -0.149 8.196 8.380 -0.058 0.000 0.442 103 E N -0.790 119.392 120.200 -0.031 0.000 2.021 103 E HA -0.112 4.218 4.350 -0.033 0.000 0.189 103 E C 0.828 177.409 176.600 -0.032 0.000 0.980 103 E CA 1.872 58.247 56.400 -0.042 0.000 0.803 103 E CB 0.274 29.925 29.700 -0.081 0.000 0.766 103 E HN -0.758 7.388 8.360 -0.036 0.193 0.449 104 L N -0.827 120.378 121.223 -0.030 0.000 2.653 104 L HA 0.181 4.514 4.340 -0.012 0.000 0.232 104 L C 0.171 177.051 176.870 0.015 0.000 1.169 104 L CA -0.440 54.397 54.840 -0.006 0.000 0.951 104 L CB -0.620 41.440 42.059 0.002 0.000 1.181 104 L HN -0.575 7.630 8.230 -0.041 0.000 0.460 105 V N 0.000 119.919 119.914 0.008 0.000 2.409 105 V HA 0.000 4.126 4.120 0.010 0.000 0.244 105 V CA 0.000 62.307 62.300 0.011 0.000 1.235 105 V CB 0.000 31.830 31.823 0.012 0.000 1.184 105 V HN 0.000 8.094 8.190 -0.000 0.096 0.556