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 1wtu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKTELIKAI AQDTELTQVS VSKMLASFEK ITTETVAKGD KVQLTGFLNI DATA SEQUENCE KPVARQARKG FNPQTQEALE IAPSVGVSVK PGESLKKAAE GLKYEDFAK 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 4.462 4.480 -0.030 0.000 0.227 1 M C 0.000 176.282 176.300 -0.030 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 N N 1.384 120.061 118.700 -0.039 0.000 3.267 2 N HA -0.490 4.215 4.740 -0.058 0.000 0.194 2 N C 1.034 176.519 175.510 -0.041 0.000 0.368 2 N CA 2.623 55.647 53.050 -0.044 0.000 2.017 2 N CB -1.362 37.106 38.487 -0.032 0.000 1.401 2 N HN 0.280 8.633 8.380 -0.044 0.000 0.383 3 K N 1.413 121.796 120.400 -0.028 0.000 1.984 3 K HA -0.224 4.082 4.320 -0.023 0.000 0.209 3 K C 2.085 178.671 176.600 -0.024 0.000 1.046 3 K CA 2.858 59.132 56.287 -0.022 0.000 0.934 3 K CB 0.048 32.540 32.500 -0.014 0.000 0.717 3 K HN -0.084 8.152 8.250 -0.024 0.000 0.438 4 T N 0.858 115.399 114.554 -0.021 0.000 2.720 4 T HA -0.334 4.006 4.350 -0.017 0.000 0.268 4 T C 2.125 176.809 174.700 -0.026 0.000 1.037 4 T CA 3.817 65.904 62.100 -0.020 0.000 1.144 4 T CB -0.471 68.387 68.868 -0.018 0.000 0.864 4 T HN -0.216 8.013 8.240 -0.020 0.000 0.444 5 E N 1.289 121.470 120.200 -0.033 0.000 2.013 5 E HA -0.234 4.094 4.350 -0.037 0.000 0.202 5 E C 1.975 178.546 176.600 -0.047 0.000 1.018 5 E CA 2.814 59.189 56.400 -0.041 0.000 0.834 5 E CB -0.489 29.181 29.700 -0.050 0.000 0.770 5 E HN -0.032 8.350 8.360 -0.033 -0.041 0.459 6 L N -1.296 119.894 121.223 -0.055 0.000 1.948 6 L HA -0.356 3.943 4.340 -0.069 0.000 0.212 6 L C 2.366 179.213 176.870 -0.038 0.000 1.074 6 L CA 2.984 57.789 54.840 -0.058 0.000 0.753 6 L CB -0.126 41.893 42.059 -0.067 0.000 0.888 6 L HN -0.799 7.396 8.230 -0.057 0.000 0.432 7 I N -1.876 118.678 120.570 -0.028 0.000 2.093 7 I HA -0.710 3.452 4.170 -0.013 0.000 0.239 7 I C 1.853 177.960 176.117 -0.017 0.000 1.026 7 I CA 3.838 65.128 61.300 -0.017 0.000 1.295 7 I CB 0.017 38.010 38.000 -0.012 0.000 1.007 7 I HN -0.438 7.755 8.210 -0.029 0.000 0.401 8 K N -1.431 118.958 120.400 -0.019 0.000 1.967 8 K HA -0.446 3.866 4.320 -0.014 0.000 0.212 8 K C 2.106 178.693 176.600 -0.021 0.000 1.044 8 K CA 3.313 59.589 56.287 -0.017 0.000 0.942 8 K CB -0.059 32.431 32.500 -0.017 0.000 0.726 8 K HN -0.745 7.493 8.250 -0.021 0.000 0.440 9 A N -1.308 121.496 122.820 -0.027 0.000 1.852 9 A HA -0.253 4.050 4.320 -0.027 0.000 0.217 9 A C 2.795 180.359 177.584 -0.034 0.000 1.215 9 A CA 2.890 54.907 52.037 -0.032 0.000 0.641 9 A CB -0.841 18.134 19.000 -0.043 0.000 0.838 9 A HN -0.445 7.687 8.150 -0.029 0.000 0.450 10 I N -1.300 119.246 120.570 -0.041 0.000 2.614 10 I HA -0.311 3.832 4.170 -0.045 0.000 0.258 10 I C 1.228 177.331 176.117 -0.024 0.000 1.189 10 I CA 1.260 62.536 61.300 -0.040 0.000 1.462 10 I CB -0.065 37.904 38.000 -0.051 0.000 1.092 10 I HN -0.499 7.684 8.210 -0.046 0.000 0.442 11 A N -0.670 122.139 122.820 -0.018 0.000 2.070 11 A HA -0.225 4.157 4.320 -0.007 -0.067 0.220 11 A C 1.286 178.864 177.584 -0.009 0.000 1.159 11 A CA 2.246 54.277 52.037 -0.010 0.000 0.656 11 A CB -0.682 18.313 19.000 -0.008 0.000 0.800 11 A HN -0.574 7.455 8.150 -0.021 0.108 0.453 12 Q N -3.419 116.374 119.800 -0.012 0.000 2.133 12 Q HA -0.335 4.000 4.340 -0.008 0.000 0.208 12 Q C 1.372 177.368 176.000 -0.006 0.000 0.991 12 Q CA 2.624 58.422 55.803 -0.009 0.000 0.867 12 Q CB -0.113 28.618 28.738 -0.012 0.000 0.911 12 Q HN -0.534 7.588 8.270 -0.016 0.138 0.417 13 D N -3.113 117.283 120.400 -0.006 0.000 2.928 13 D HA 0.147 4.787 4.640 -0.000 0.000 0.265 13 D C 0.509 176.810 176.300 0.001 0.000 1.542 13 D CA 0.895 54.894 54.000 -0.002 0.000 1.133 13 D CB 1.809 42.608 40.800 -0.001 0.000 1.057 13 D HN -0.668 7.682 8.370 -0.010 0.014 0.331 14 T N 0.576 115.131 114.554 0.002 0.000 2.715 14 T HA -0.054 4.301 4.350 0.008 0.000 0.320 14 T C 0.111 174.812 174.700 0.002 0.000 1.046 14 T CA 0.525 62.628 62.100 0.006 0.000 0.983 14 T CB 0.498 69.371 68.868 0.009 0.000 1.183 14 T HN -0.257 7.982 8.240 -0.002 0.000 0.522 15 E N -4.180 116.023 120.200 0.006 0.000 2.805 15 E HA -0.465 3.937 4.350 0.007 -0.047 0.266 15 E C 1.352 177.953 176.600 0.001 0.000 1.092 15 E CA 1.513 57.915 56.400 0.004 0.000 0.781 15 E CB -2.721 26.979 29.700 0.000 0.000 1.379 15 E HN 0.405 8.771 8.360 0.010 0.000 0.433 16 L N -5.672 115.553 121.223 0.002 0.000 2.324 16 L HA -0.428 3.984 4.340 0.001 -0.071 0.237 16 L C 0.466 177.336 176.870 0.000 0.000 1.137 16 L CA 2.968 57.809 54.840 0.001 0.000 0.855 16 L CB -0.317 41.744 42.059 0.003 0.000 0.961 16 L HN 0.229 8.400 8.230 0.004 0.061 0.446 17 T N -7.782 106.773 114.554 0.001 0.000 2.626 17 T HA 0.204 4.553 4.350 -0.001 0.000 0.279 17 T C -0.837 173.863 174.700 0.001 0.000 0.983 17 T CA -1.546 60.554 62.100 0.000 0.000 1.059 17 T CB 1.894 70.762 68.868 0.001 0.000 1.396 17 T HN -0.924 7.311 8.240 0.002 0.007 0.519 18 Q N 0.420 120.220 119.800 0.001 0.000 2.112 18 Q HA -0.274 4.067 4.340 0.000 0.000 0.206 18 Q C 2.168 178.170 176.000 0.004 0.000 0.987 18 Q CA 3.924 59.727 55.803 0.001 0.000 0.858 18 Q CB -0.179 28.559 28.738 0.001 0.000 0.905 18 Q HN 0.343 8.613 8.270 0.000 0.000 0.420 19 V N -0.200 119.717 119.914 0.004 0.000 2.233 19 V HA -0.365 3.759 4.120 0.006 0.000 0.247 19 V C 2.057 178.156 176.094 0.008 0.000 1.050 19 V CA 3.624 65.928 62.300 0.006 0.000 1.010 19 V CB -1.164 30.662 31.823 0.006 0.000 0.637 19 V HN 0.116 8.309 8.190 0.003 0.000 0.444 20 S N 0.162 115.867 115.700 0.008 0.000 2.392 20 S HA -0.390 4.087 4.470 0.012 0.000 0.225 20 S C 2.081 176.689 174.600 0.013 0.000 1.041 20 S CA 3.227 61.433 58.200 0.010 0.000 1.100 20 S CB -0.324 62.881 63.200 0.008 0.000 1.029 20 S HN -0.249 8.065 8.310 0.006 0.000 0.424 21 V N -0.196 119.723 119.914 0.009 0.000 2.287 21 V HA -0.474 3.655 4.120 0.014 0.000 0.248 21 V C 1.496 177.600 176.094 0.016 0.000 1.053 21 V CA 2.421 64.727 62.300 0.010 0.000 1.027 21 V CB -1.367 30.457 31.823 0.001 0.000 0.646 21 V HN -0.657 7.537 8.190 0.006 0.000 0.447 22 S N 0.190 115.898 115.700 0.012 0.000 2.380 22 S HA -0.492 3.986 4.470 0.013 0.000 0.229 22 S C 2.101 176.715 174.600 0.022 0.000 1.043 22 S CA 3.465 61.674 58.200 0.014 0.000 1.038 22 S CB -0.568 62.638 63.200 0.010 0.000 0.872 22 S HN -0.381 7.934 8.310 0.008 0.000 0.456 23 K N 0.309 120.722 120.400 0.022 0.000 2.063 23 K HA -0.346 3.988 4.320 0.024 0.000 0.208 23 K C 2.585 179.209 176.600 0.040 0.000 1.048 23 K CA 3.036 59.339 56.287 0.026 0.000 0.928 23 K CB -0.138 32.375 32.500 0.021 0.000 0.713 23 K HN -0.629 7.625 8.250 0.018 0.007 0.442 24 M N -0.688 118.939 119.600 0.045 0.000 2.374 24 M HA -0.248 4.279 4.480 0.078 0.000 0.264 24 M C 1.981 178.344 176.300 0.104 0.000 1.067 24 M CA 2.411 57.754 55.300 0.072 0.000 1.103 24 M CB -0.368 32.267 32.600 0.058 0.000 1.402 24 M HN -0.749 7.469 8.290 0.034 0.093 0.444 25 L N 0.263 121.531 121.223 0.074 0.000 2.062 25 L HA -0.211 4.185 4.340 0.094 0.000 0.202 25 L C 0.709 177.639 176.870 0.100 0.000 1.079 25 L CA 3.165 58.053 54.840 0.079 0.000 0.755 25 L CB -0.113 41.968 42.059 0.035 0.000 0.913 25 L HN -0.227 7.881 8.230 0.051 0.152 0.445 26 A N -3.181 119.678 122.820 0.065 0.000 2.076 26 A HA -0.260 4.094 4.320 0.056 0.000 0.220 26 A C 2.168 179.788 177.584 0.059 0.000 1.160 26 A CA 2.541 54.611 52.037 0.055 0.000 0.653 26 A CB -0.908 18.112 19.000 0.034 0.000 0.801 26 A HN -0.347 7.833 8.150 0.049 0.000 0.455 27 S N -2.407 113.334 115.700 0.068 0.000 2.439 27 S HA -0.152 4.328 4.470 0.017 0.000 0.224 27 S C 1.308 175.932 174.600 0.040 0.000 1.029 27 S CA 1.932 60.158 58.200 0.042 0.000 0.946 27 S CB 0.295 63.517 63.200 0.037 0.000 0.797 27 S HN -0.357 7.937 8.310 0.077 0.062 0.504 28 F N 2.886 122.840 119.950 0.007 0.000 2.333 28 F HA -0.305 4.230 4.527 0.014 0.000 0.300 28 F C 1.341 177.146 175.800 0.009 0.000 1.083 28 F CA 2.842 60.848 58.000 0.009 0.000 1.395 28 F CB 0.158 39.161 39.000 0.006 0.000 1.056 28 F HN -0.572 7.771 8.300 0.238 0.101 0.529 29 E N -0.637 119.668 120.200 0.176 0.000 2.051 29 E HA -0.352 4.085 4.350 0.145 0.000 0.192 29 E C 1.691 178.286 176.600 -0.010 0.000 0.991 29 E CA 3.389 59.846 56.400 0.096 0.000 0.799 29 E CB -0.373 29.372 29.700 0.075 0.000 0.748 29 E HN -0.516 7.922 8.360 0.174 0.026 0.449 30 K N -3.104 117.276 120.400 -0.033 0.000 2.525 30 K HA -0.107 4.183 4.320 -0.050 0.000 0.192 30 K C 1.685 178.203 176.600 -0.137 0.000 1.029 30 K CA 1.998 58.246 56.287 -0.064 0.000 1.029 30 K CB -0.226 32.251 32.500 -0.038 0.000 0.814 30 K HN -0.772 7.381 8.250 -0.003 0.095 0.503 31 I N -0.991 119.416 120.570 -0.271 0.000 2.429 31 I HA -0.154 3.862 4.170 -0.256 0.000 0.247 31 I C 0.820 176.712 176.117 -0.374 0.000 1.099 31 I CA 2.528 63.583 61.300 -0.407 0.000 1.422 31 I CB 0.788 38.338 38.000 -0.751 0.000 1.112 31 I HN -0.279 7.534 8.210 -0.290 0.223 0.430 32 T N -0.350 113.958 114.554 -0.409 0.000 2.781 32 T HA -0.016 4.212 4.350 -0.204 0.000 0.252 32 T C 1.972 176.615 174.700 -0.096 0.000 1.039 32 T CA 2.482 64.459 62.100 -0.206 0.000 1.147 32 T CB 0.002 68.827 68.868 -0.073 0.000 0.865 32 T HN -0.492 7.448 8.240 -0.501 0.000 0.423 33 T N 3.249 117.765 114.554 -0.065 0.000 2.656 33 T HA -0.568 3.775 4.350 -0.012 0.000 0.262 33 T C 1.761 176.441 174.700 -0.033 0.000 1.070 33 T CA 4.890 66.971 62.100 -0.031 0.000 1.160 33 T CB -0.451 68.401 68.868 -0.026 0.000 0.855 33 T HN -0.466 7.733 8.240 -0.068 0.000 0.456 34 E N -1.050 119.121 120.200 -0.047 0.000 2.021 34 E HA -0.356 3.976 4.350 -0.030 0.000 0.200 34 E C 1.778 178.357 176.600 -0.035 0.000 1.015 34 E CA 3.918 60.294 56.400 -0.040 0.000 0.824 34 E CB -0.533 29.137 29.700 -0.049 0.000 0.762 34 E HN 0.335 8.652 8.360 -0.063 0.005 0.454 35 T N -1.686 112.841 114.554 -0.046 0.000 2.520 35 T HA -0.326 4.008 4.350 -0.026 0.000 0.258 35 T C 1.895 176.585 174.700 -0.018 0.000 1.125 35 T CA 3.553 65.633 62.100 -0.033 0.000 1.206 35 T CB -0.638 68.205 68.868 -0.041 0.000 0.864 35 T HN -0.790 7.410 8.240 -0.066 0.000 0.400 36 V N 2.560 122.467 119.914 -0.012 0.000 2.252 36 V HA -0.559 3.823 4.120 0.011 -0.255 0.255 36 V C 2.190 178.286 176.094 0.003 0.000 1.071 36 V CA 3.744 66.047 62.300 0.006 0.000 1.050 36 V CB -0.804 31.030 31.823 0.019 0.000 0.654 36 V HN -0.348 7.743 8.190 -0.022 0.086 0.448 37 A N -1.320 121.499 122.820 -0.001 0.000 1.848 37 A HA -0.370 3.951 4.320 0.001 0.000 0.217 37 A C 1.196 178.778 177.584 -0.003 0.000 1.220 37 A CA 3.149 55.184 52.037 -0.002 0.000 0.645 37 A CB -0.466 18.531 19.000 -0.006 0.000 0.842 37 A HN -0.632 7.515 8.150 -0.005 0.000 0.451 38 K N -2.686 117.710 120.400 -0.007 0.000 2.190 38 K HA 0.020 4.338 4.320 -0.004 0.000 0.202 38 K C 1.872 178.468 176.600 -0.006 0.000 1.045 38 K CA 0.942 57.225 56.287 -0.006 0.000 0.976 38 K CB 0.828 33.323 32.500 -0.008 0.000 0.849 38 K HN -0.526 7.718 8.250 -0.010 0.000 0.468 39 G N -1.012 107.782 108.800 -0.010 0.000 3.233 39 G HA2 0.106 4.061 3.960 -0.008 0.000 0.227 39 G HA3 0.106 4.057 3.960 -0.014 0.000 0.227 39 G C 0.018 174.915 174.900 -0.006 0.000 1.175 39 G CA -0.359 44.735 45.100 -0.010 0.000 0.781 39 G HN -0.331 7.951 8.290 -0.013 0.000 0.542 40 D N 0.527 120.926 120.400 -0.002 0.000 2.347 40 D HA -0.312 4.393 4.640 0.007 -0.060 0.189 40 D C -0.392 175.913 176.300 0.008 0.000 1.020 40 D CA 2.488 56.492 54.000 0.006 0.000 0.875 40 D CB 0.272 41.078 40.800 0.009 0.000 0.928 40 D HN -0.317 7.976 8.370 -0.002 0.076 0.454 41 K N -2.300 118.104 120.400 0.006 0.000 2.365 41 K HA -0.326 4.123 4.320 0.008 -0.124 0.268 41 K C -1.144 175.458 176.600 0.003 0.000 1.173 41 K CA 0.462 56.752 56.287 0.005 0.000 1.204 41 K CB -1.646 30.855 32.500 0.002 0.000 0.832 41 K HN -0.115 8.138 8.250 0.004 -0.001 0.481 42 V N 3.302 123.220 119.914 0.007 0.000 3.278 42 V HA 0.107 4.224 4.120 -0.004 0.000 0.288 42 V C -2.199 173.899 176.094 0.007 0.000 1.514 42 V CA -2.154 60.148 62.300 0.003 0.000 1.051 42 V CB 4.027 35.852 31.823 0.004 0.000 1.163 42 V HN -0.242 7.955 8.190 0.012 0.000 0.458 43 Q N 1.449 121.247 119.800 -0.003 0.000 2.375 43 Q HA 0.335 4.779 4.340 0.006 -0.101 0.271 43 Q C -1.585 174.405 176.000 -0.017 0.000 1.074 43 Q CA -1.703 54.094 55.803 -0.011 0.000 0.808 43 Q CB 2.299 31.017 28.738 -0.033 0.000 1.327 43 Q HN 0.060 8.324 8.270 -0.010 0.000 0.441 44 L N 5.259 126.478 121.223 -0.007 0.000 2.435 44 L HA 0.278 4.625 4.340 0.012 0.000 0.253 44 L C -0.825 175.888 176.870 -0.263 0.000 1.087 44 L CA -0.895 53.955 54.840 0.016 0.000 0.950 44 L CB 0.395 42.581 42.059 0.212 0.000 1.304 44 L HN 0.732 8.879 8.230 0.006 0.086 0.453 45 T N 5.287 119.614 114.554 -0.378 0.000 3.479 45 T HA -0.327 3.771 4.350 -0.420 0.000 0.396 45 T C -0.087 173.904 174.700 -1.181 0.000 0.768 45 T CA 1.569 63.240 62.100 -0.715 0.000 1.954 45 T CB -1.243 67.213 68.868 -0.687 0.000 1.731 45 T HN 0.766 8.883 8.240 -0.204 0.000 0.661 46 G N -4.196 104.252 108.800 -0.586 0.000 2.338 46 G HA2 -0.321 3.542 3.960 -0.162 0.000 0.296 46 G HA3 -0.321 3.470 3.960 -0.282 0.000 0.296 46 G C -1.113 173.672 174.900 -0.191 0.000 1.040 46 G CA 0.862 45.763 45.100 -0.333 0.000 1.004 46 G HN 0.285 8.349 8.290 -0.368 0.006 0.509 47 F N -3.584 116.383 119.950 0.028 0.000 2.244 47 F HA 0.194 4.734 4.527 0.021 0.000 0.272 47 F C -0.757 175.063 175.800 0.034 0.000 0.882 47 F CA -0.885 57.133 58.000 0.030 0.000 1.101 47 F CB 2.199 41.225 39.000 0.043 0.000 1.097 47 F HN -0.518 7.723 8.300 -0.099 0.000 0.762 48 L N 0.549 121.924 121.223 0.254 0.000 2.504 48 L HA 0.152 4.576 4.340 0.139 0.000 0.265 48 L C -2.349 174.584 176.870 0.105 0.000 0.975 48 L CA -0.170 54.772 54.840 0.171 0.000 0.864 48 L CB 3.043 45.236 42.059 0.224 0.000 1.212 48 L HN -0.759 7.617 8.230 0.244 0.000 0.416 49 N N 6.804 125.546 118.700 0.070 0.000 2.462 49 N HA 0.292 5.218 4.740 0.036 -0.164 0.242 49 N C -0.581 174.957 175.510 0.046 0.000 1.010 49 N CA -1.208 51.868 53.050 0.043 0.000 0.939 49 N CB 0.296 38.798 38.487 0.026 0.000 1.127 49 N HN -0.313 8.109 8.380 0.070 0.000 0.509 50 I N 3.672 124.270 120.570 0.047 0.000 2.532 50 I HA 0.028 4.229 4.170 0.052 0.000 0.292 50 I C -0.490 175.645 176.117 0.030 0.000 1.014 50 I CA 0.295 61.622 61.300 0.046 0.000 1.340 50 I CB 1.022 39.053 38.000 0.052 0.000 1.422 50 I HN 0.006 8.244 8.210 0.046 0.000 0.528 51 K N 3.421 123.838 120.400 0.029 0.000 2.670 51 K HA 0.345 4.676 4.320 0.017 0.000 0.274 51 K C -2.843 173.769 176.600 0.021 0.000 1.068 51 K CA -1.444 54.855 56.287 0.021 0.000 0.967 51 K CB 3.187 35.698 32.500 0.018 0.000 1.297 51 K HN 0.053 8.323 8.250 0.033 0.000 0.477 52 P HA 0.026 4.458 4.420 0.021 0.000 0.276 52 P C -1.126 176.183 177.300 0.015 0.000 1.252 52 P CA -0.872 62.239 63.100 0.018 0.000 0.802 52 P CB 0.839 32.548 31.700 0.015 0.000 1.035 53 V N 1.349 121.272 119.914 0.015 0.000 2.380 53 V HA 0.135 4.262 4.120 0.012 0.000 0.268 53 V C -0.686 175.415 176.094 0.012 0.000 1.008 53 V CA -1.370 60.938 62.300 0.013 0.000 0.823 53 V CB 0.241 32.072 31.823 0.013 0.000 1.053 53 V HN -0.230 7.969 8.190 0.016 0.000 0.446 54 A N 8.373 131.199 122.820 0.010 0.000 2.477 54 A HA -0.040 4.423 4.320 0.009 -0.137 0.246 54 A C -0.880 176.709 177.584 0.009 0.000 1.078 54 A CA 0.249 52.291 52.037 0.009 0.000 0.770 54 A CB 0.160 19.165 19.000 0.008 0.000 1.011 54 A HN 0.120 8.276 8.150 0.010 0.000 0.494 55 R N 1.229 121.734 120.500 0.009 0.000 3.207 55 R HA 0.140 4.486 4.340 0.010 0.000 0.238 55 R C -1.893 174.413 176.300 0.009 0.000 1.724 55 R CA -0.510 55.596 56.100 0.010 0.000 1.079 55 R CB 0.919 31.225 30.300 0.010 0.000 1.503 55 R HN 0.180 8.366 8.270 0.008 0.089 0.471 56 Q N 1.093 120.898 119.800 0.008 0.000 2.536 56 Q HA 0.027 4.372 4.340 0.008 0.000 0.212 56 Q C -0.554 175.451 176.000 0.009 0.000 0.743 56 Q CA 0.027 55.834 55.803 0.007 0.000 0.929 56 Q CB 2.865 31.605 28.738 0.003 0.000 1.313 56 Q HN 0.116 8.390 8.270 0.008 0.000 0.524 57 A N 1.351 124.176 122.820 0.008 0.000 1.524 57 A HA -0.386 3.948 4.320 0.010 -0.009 0.196 57 A C -2.123 175.469 177.584 0.013 0.000 1.263 57 A CA 1.225 53.269 52.037 0.013 0.000 0.624 57 A CB -0.661 18.351 19.000 0.019 0.000 1.151 57 A HN -0.085 8.069 8.150 0.006 0.000 0.179 58 R N 1.245 121.745 120.500 0.001 0.000 3.233 58 R HA 0.024 4.365 4.340 0.003 0.000 0.301 58 R C -1.651 174.619 176.300 -0.050 0.000 1.018 58 R CA -0.544 55.545 56.100 -0.018 0.000 0.989 58 R CB 1.393 31.678 30.300 -0.024 0.000 1.393 58 R HN -0.203 8.015 8.270 -0.002 0.051 0.370 59 K N 6.668 127.038 120.400 -0.050 0.000 2.027 59 K HA -0.068 4.288 4.320 -0.052 -0.067 0.215 59 K C 0.252 176.763 176.600 -0.147 0.000 1.027 59 K CA 0.834 57.081 56.287 -0.067 0.000 0.967 59 K CB 0.626 33.110 32.500 -0.027 0.000 0.867 59 K HN 0.125 8.436 8.250 -0.019 -0.072 0.449 60 G N -1.795 106.869 108.800 -0.227 0.000 3.411 60 G HA2 0.161 3.732 3.960 -0.605 0.000 0.241 60 G HA3 0.161 3.968 3.960 -0.256 0.000 0.241 60 G C -1.221 173.455 174.900 -0.372 0.000 3.906 60 G CA -0.307 44.560 45.100 -0.388 0.000 0.435 60 G HN -0.546 7.645 8.290 -0.164 0.000 0.284 61 F N -2.094 117.857 119.950 0.001 0.000 2.171 61 F HA -0.111 4.417 4.527 0.001 0.000 0.300 61 F C -0.929 174.871 175.800 0.001 0.000 1.090 61 F CA 0.946 58.947 58.000 0.001 0.000 1.293 61 F CB -0.363 38.638 39.000 0.001 0.000 1.013 61 F HN -0.003 7.440 8.300 -1.402 0.016 0.486 62 N N -5.819 112.932 118.700 0.086 0.000 4.387 62 N HA 0.014 4.791 4.740 0.062 0.000 0.221 62 N C -3.333 172.289 175.510 0.188 0.000 1.261 62 N CA -0.930 52.238 53.050 0.196 0.000 0.772 62 N CB -0.332 38.318 38.487 0.271 0.000 1.524 62 N HN -0.731 7.256 8.380 -0.618 0.023 0.440 63 P HA 0.249 4.731 4.420 0.103 0.000 0.238 63 P C -1.677 175.734 177.300 0.185 0.000 1.794 63 P CA 0.074 63.250 63.100 0.126 0.000 1.088 63 P CB -0.710 31.027 31.700 0.061 0.000 1.923 64 Q N 1.746 121.750 119.800 0.339 0.000 1.650 64 Q HA 0.074 4.480 4.340 0.111 0.000 0.145 64 Q C 0.254 176.310 176.000 0.093 0.000 0.480 64 Q CA 1.121 57.030 55.803 0.176 0.000 0.791 64 Q CB 1.211 29.996 28.738 0.077 0.000 0.867 64 Q HN -0.237 8.354 8.270 0.577 0.024 0.209 65 T N -0.138 114.278 114.554 -0.229 0.000 2.869 65 T HA -0.276 3.932 4.350 -0.238 0.000 0.270 65 T C 0.494 175.321 174.700 0.211 0.000 1.082 65 T CA 2.516 64.388 62.100 -0.380 0.000 1.123 65 T CB -0.087 68.010 68.868 -1.285 0.000 0.856 65 T HN -0.068 7.850 8.240 -0.537 0.000 0.499 66 Q N -4.793 115.374 119.800 0.613 0.000 2.237 66 Q HA -0.205 4.270 4.340 0.224 0.000 0.259 66 Q C -2.099 174.008 176.000 0.179 0.000 0.720 66 Q CA 0.074 56.100 55.803 0.372 0.000 1.342 66 Q CB -1.286 27.603 28.738 0.252 0.000 0.964 66 Q HN -0.221 8.515 8.270 0.864 0.053 0.892 67 E N -1.287 118.859 120.200 -0.091 0.000 2.755 67 E HA -0.464 3.301 4.350 -1.227 -0.151 0.164 67 E C -2.199 173.903 176.600 -0.829 0.000 1.934 67 E CA 1.317 57.264 56.400 -0.755 0.000 0.658 67 E CB -0.126 29.411 29.700 -0.272 0.000 1.053 67 E HN -0.420 8.181 8.360 0.401 0.000 0.334 68 A N 1.429 123.337 122.820 -1.521 0.000 2.486 68 A HA 0.114 4.232 4.320 -0.337 0.000 0.120 68 A C -1.807 175.696 177.584 -0.134 0.000 1.491 68 A CA 0.598 52.355 52.037 -0.468 0.000 2.442 68 A CB 0.890 19.862 19.000 -0.046 0.000 2.498 68 A HN 0.326 6.386 8.150 -3.577 -0.055 1.090 69 L N -2.930 118.545 121.223 0.420 0.000 3.899 69 L HA -0.407 4.188 4.340 0.425 0.000 0.053 69 L C -0.285 176.683 176.870 0.162 0.000 4.232 69 L CA 2.568 57.647 54.840 0.399 0.000 0.723 69 L CB -0.913 41.365 42.059 0.365 0.000 3.465 69 L HN -0.006 8.666 8.230 0.736 0.000 0.962 70 E N -1.502 118.751 120.200 0.090 0.000 3.980 70 E HA 0.209 4.593 4.350 0.058 0.000 0.275 70 E C -0.993 175.624 176.600 0.029 0.000 0.939 70 E CA -0.234 56.198 56.400 0.053 0.000 1.170 70 E CB 2.604 32.331 29.700 0.045 0.000 2.606 70 E HN -0.462 7.984 8.360 0.071 -0.043 0.510 71 I N -2.124 118.456 120.570 0.016 0.000 2.437 71 I HA 0.185 4.362 4.170 0.011 0.000 0.298 71 I C -2.436 173.680 176.117 -0.002 0.000 0.984 71 I CA -1.138 60.167 61.300 0.008 0.000 1.214 71 I CB 2.155 40.160 38.000 0.009 0.000 1.365 71 I HN -0.333 7.887 8.210 0.016 0.000 0.469 72 A N 3.776 126.595 122.820 -0.002 0.000 2.504 72 A HA 0.554 4.865 4.320 -0.015 0.000 0.285 72 A C -2.969 174.612 177.584 -0.006 0.000 1.261 72 A CA -2.671 49.361 52.037 -0.009 0.000 0.741 72 A CB 1.449 20.442 19.000 -0.011 0.000 1.327 72 A HN -0.293 7.858 8.150 0.002 0.000 0.441 73 P HA -0.002 4.416 4.420 -0.003 0.000 0.274 73 P C -1.516 175.783 177.300 -0.001 0.000 1.291 73 P CA 0.039 63.136 63.100 -0.004 0.000 0.815 73 P CB -0.274 31.423 31.700 -0.006 0.000 0.897 74 S N 3.777 119.478 115.700 0.002 0.000 2.594 74 S HA 0.271 4.775 4.470 0.005 -0.031 0.296 74 S C -1.737 172.867 174.600 0.007 0.000 1.124 74 S CA -0.795 57.408 58.200 0.005 0.000 1.011 74 S CB 1.738 64.941 63.200 0.005 0.000 1.016 74 S HN 0.063 8.375 8.310 0.002 0.000 0.485 75 V N -1.996 117.923 119.914 0.009 0.000 2.989 75 V HA 0.138 4.412 4.120 0.011 -0.147 0.259 75 V C -1.420 174.681 176.094 0.013 0.000 1.813 75 V CA -1.112 61.195 62.300 0.011 0.000 0.939 75 V CB 2.032 33.862 31.823 0.012 0.000 1.361 75 V HN 0.095 8.290 8.190 0.008 0.000 0.454 76 G N 1.225 110.034 108.800 0.015 0.000 2.711 76 G HA2 0.174 4.145 3.960 0.018 0.000 0.288 76 G HA3 0.174 4.143 3.960 0.015 0.000 0.288 76 G C -2.661 172.251 174.900 0.020 0.000 1.451 76 G CA 0.263 45.374 45.100 0.017 0.000 1.186 76 G HN -0.157 8.142 8.290 0.015 0.000 0.560 77 V N 3.550 123.479 119.914 0.025 0.000 2.521 77 V HA 0.120 4.257 4.120 0.028 0.000 0.286 77 V C -1.167 174.945 176.094 0.029 0.000 1.034 77 V CA -0.754 61.565 62.300 0.031 0.000 1.045 77 V CB 1.126 32.975 31.823 0.042 0.000 0.974 77 V HN 0.079 8.285 8.190 0.027 0.000 0.480 78 S N 8.432 124.149 115.700 0.028 0.000 2.451 78 S HA 0.324 4.809 4.470 0.025 0.000 0.301 78 S C -2.183 172.436 174.600 0.031 0.000 1.116 78 S CA -0.802 57.413 58.200 0.026 0.000 1.093 78 S CB 1.043 64.256 63.200 0.021 0.000 1.017 78 S HN -0.005 8.321 8.310 0.027 0.000 0.482 79 V N 3.495 123.429 119.914 0.033 0.000 2.888 79 V HA 0.608 4.933 4.120 0.039 -0.181 0.309 79 V C -0.765 175.351 176.094 0.036 0.000 1.114 79 V CA -2.177 60.147 62.300 0.040 0.000 0.940 79 V CB 3.364 35.219 31.823 0.052 0.000 1.021 79 V HN 0.238 8.446 8.190 0.030 0.000 0.426 80 K N 6.407 126.829 120.400 0.036 0.000 2.413 80 K HA 0.566 4.906 4.320 0.032 0.000 0.257 80 K C -2.012 174.613 176.600 0.042 0.000 0.946 80 K CA -3.520 52.787 56.287 0.034 0.000 0.823 80 K CB 2.055 34.570 32.500 0.025 0.000 1.109 80 K HN 0.022 8.294 8.250 0.037 0.000 0.427 81 P HA 0.092 4.637 4.420 0.080 -0.078 0.293 81 P C -0.883 176.446 177.300 0.047 0.000 1.298 81 P CA -0.943 62.196 63.100 0.066 0.000 0.757 81 P CB 0.932 32.678 31.700 0.078 0.000 1.262 82 G N -2.897 105.934 108.800 0.052 0.000 2.600 82 G HA2 0.361 4.332 3.960 0.019 0.000 0.303 82 G HA3 0.361 4.328 3.960 0.013 0.000 0.303 82 G C -0.002 174.916 174.900 0.030 0.000 1.253 82 G CA -1.731 43.385 45.100 0.027 0.000 0.974 82 G HN -0.024 8.313 8.290 0.078 0.000 0.483 83 E N -0.641 119.569 120.200 0.016 0.000 2.312 83 E HA -0.608 3.750 4.350 0.013 0.000 0.209 83 E C 1.050 177.664 176.600 0.024 0.000 1.047 83 E CA 2.927 59.335 56.400 0.014 0.000 0.840 83 E CB -0.616 29.087 29.700 0.004 0.000 0.738 83 E HN 0.541 8.906 8.360 0.009 0.000 0.478 84 S N -0.891 114.830 115.700 0.035 0.000 2.345 84 S HA -0.255 4.239 4.470 0.040 0.000 0.219 84 S C 1.917 176.556 174.600 0.065 0.000 1.031 84 S CA 2.349 60.581 58.200 0.053 0.000 0.984 84 S CB -0.337 62.910 63.200 0.078 0.000 0.874 84 S HN -0.200 8.075 8.310 0.032 0.055 0.451 85 L N 2.090 123.362 121.223 0.082 0.000 1.970 85 L HA -0.369 4.013 4.340 0.070 0.000 0.212 85 L C 2.044 178.942 176.870 0.046 0.000 1.071 85 L CA 2.774 57.657 54.840 0.070 0.000 0.751 85 L CB -0.211 41.895 42.059 0.078 0.000 0.889 85 L HN -0.353 7.933 8.230 0.093 0.000 0.432 86 K N -4.409 116.014 120.400 0.039 0.000 2.362 86 K HA -0.251 4.086 4.320 0.028 0.000 0.200 86 K C 1.162 177.778 176.600 0.027 0.000 1.046 86 K CA 1.999 58.303 56.287 0.028 0.000 0.952 86 K CB -0.970 31.542 32.500 0.020 0.000 0.753 86 K HN -0.546 7.729 8.250 0.042 0.000 0.466 87 K N -2.044 118.371 120.400 0.026 0.000 2.097 87 K HA -0.203 4.123 4.320 0.010 0.000 0.206 87 K C 2.019 178.632 176.600 0.023 0.000 1.049 87 K CA 2.226 58.524 56.287 0.018 0.000 0.933 87 K CB -0.124 32.387 32.500 0.018 0.000 0.717 87 K HN -0.386 7.640 8.250 0.031 0.243 0.442 88 A N -1.334 121.505 122.820 0.031 0.000 1.898 88 A HA -0.188 4.149 4.320 0.029 0.000 0.216 88 A C 1.123 178.735 177.584 0.046 0.000 1.181 88 A CA 2.592 54.649 52.037 0.034 0.000 0.620 88 A CB -0.574 18.445 19.000 0.032 0.000 0.819 88 A HN -0.485 7.580 8.150 0.034 0.105 0.442 89 A N -3.240 119.608 122.820 0.046 0.000 2.263 89 A HA -0.194 4.164 4.320 0.063 0.000 0.205 89 A C -0.040 177.608 177.584 0.107 0.000 1.226 89 A CA 1.246 53.318 52.037 0.058 0.000 0.810 89 A CB -0.963 18.055 19.000 0.031 0.000 0.784 89 A HN -0.460 7.625 8.150 0.038 0.088 0.486 90 E N -2.869 117.395 120.200 0.107 0.000 2.445 90 E HA -0.125 4.386 4.350 0.269 0.000 0.189 90 E C 0.301 177.003 176.600 0.170 0.000 1.069 90 E CA 0.038 56.518 56.400 0.132 0.000 0.871 90 E CB -0.491 29.198 29.700 -0.018 0.000 0.991 90 E HN -0.575 7.623 8.360 0.065 0.201 0.481 91 G N -0.297 108.631 108.800 0.214 0.000 2.764 91 G HA2 -0.033 3.996 3.960 0.115 0.000 0.218 91 G HA3 -0.033 3.990 3.960 0.106 0.000 0.218 91 G C -0.310 174.743 174.900 0.255 0.000 1.304 91 G CA 0.744 45.948 45.100 0.173 0.000 0.847 91 G HN -0.224 8.076 8.290 0.173 0.094 0.610 92 L N -1.561 119.760 121.223 0.164 0.000 2.547 92 L HA 0.211 4.885 4.340 0.146 -0.247 0.218 92 L C 1.477 178.397 176.870 0.083 0.000 1.048 92 L CA 0.762 55.674 54.840 0.120 0.000 0.859 92 L CB 0.512 42.617 42.059 0.076 0.000 1.128 92 L HN -0.133 8.174 8.230 0.128 0.000 0.483 93 K N 0.164 120.602 120.400 0.063 0.000 2.137 93 K HA -0.242 4.113 4.320 0.058 0.000 0.202 93 K C 1.458 178.055 176.600 -0.004 0.000 1.052 93 K CA 2.181 58.497 56.287 0.048 0.000 0.961 93 K CB -0.490 32.034 32.500 0.040 0.000 0.741 93 K HN -0.418 7.877 8.250 0.075 0.000 0.452 94 Y N -0.786 119.539 120.300 0.042 0.000 2.144 94 Y HA -0.407 3.958 4.550 -0.338 -0.018 0.277 94 Y C 0.030 175.972 175.900 0.069 0.000 1.229 94 Y CA 3.097 61.122 58.100 -0.125 0.000 1.144 94 Y CB -0.514 37.892 38.460 -0.090 0.000 0.953 94 Y HN -0.294 8.008 8.280 0.035 0.000 0.515 95 E N -3.926 116.010 120.200 -0.439 0.000 2.045 95 E HA -0.091 4.183 4.350 -0.128 0.000 0.190 95 E C 1.970 178.652 176.600 0.136 0.000 0.968 95 E CA 1.742 58.121 56.400 -0.035 0.000 0.813 95 E CB 0.192 29.989 29.700 0.163 0.000 0.780 95 E HN -0.356 7.795 8.360 -0.105 0.146 0.455 96 D N -0.692 119.735 120.400 0.045 0.000 2.350 96 D HA 0.108 4.612 4.640 -0.226 0.000 0.213 96 D C 2.239 178.323 176.300 -0.360 0.000 1.031 96 D CA 1.733 55.638 54.000 -0.158 0.000 0.861 96 D CB 0.606 41.364 40.800 -0.069 0.000 0.926 96 D HN -0.832 7.581 8.370 0.073 0.000 0.520 97 F N 0.395 120.250 119.950 -0.158 0.000 2.225 97 F HA -0.353 4.117 4.527 -0.095 0.000 0.302 97 F C 0.254 175.986 175.800 -0.113 0.000 1.068 97 F CA 2.103 60.022 58.000 -0.134 0.000 1.327 97 F CB -1.520 37.372 39.000 -0.180 0.000 1.043 97 F HN -0.242 8.147 8.300 0.215 0.040 0.506 98 A N -1.468 119.607 122.820 -2.908 0.000 2.032 98 A HA -0.352 2.733 4.320 -2.058 0.000 0.221 98 A C -0.189 176.968 177.584 -0.711 0.000 1.165 98 A CA 1.379 52.321 52.037 -1.825 0.000 0.645 98 A CB 0.205 18.714 19.000 -0.820 0.000 0.807 98 A HN -0.269 6.270 8.150 -2.593 0.055 0.453 99 K N 0.000 120.074 120.400 -0.544 0.000 2.780 99 K HA 0.000 4.185 4.320 -0.225 0.000 0.191 99 K CA 0.000 56.121 56.287 -0.276 0.000 0.838 99 K CB 0.000 32.383 32.500 -0.196 0.000 1.064 99 K HN 0.000 7.826 8.250 -0.631 0.046 0.543