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 1d6k_2_A DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 4.058 4.480 -0.703 0.000 0.227 1 M C 0.000 176.107 176.300 -0.322 0.000 1.140 1 M CA 0.000 55.058 55.300 -0.404 0.000 0.988 1 M CB 0.000 32.484 32.600 -0.193 0.000 1.302 2 F N 2.485 122.440 119.950 0.010 0.000 2.010 2 F HA -0.061 4.503 4.527 0.061 0.000 0.296 2 F C 0.586 176.404 175.800 0.030 0.000 1.146 2 F CA 1.078 59.104 58.000 0.044 0.000 1.181 2 F CB -0.309 38.738 39.000 0.077 0.000 0.965 2 F HN 0.379 8.083 8.300 -0.993 0.000 0.480 3 T N -0.945 113.727 114.554 0.197 0.000 1.247 3 T HA -0.345 4.172 4.350 0.029 -0.150 0.692 3 T C -1.035 173.707 174.700 0.070 0.000 0.971 3 T CA 0.292 62.434 62.100 0.071 0.000 3.665 3 T CB 0.000 68.883 68.868 0.025 0.000 2.085 3 T HN -0.096 8.305 8.240 0.268 0.000 0.386 4 I N 1.239 121.825 120.570 0.026 0.000 2.316 4 I HA 0.098 4.339 4.170 0.118 0.000 0.286 4 I C -0.760 175.371 176.117 0.023 0.000 1.107 4 I CA -3.209 58.128 61.300 0.062 0.000 1.219 4 I CB -2.586 35.470 38.000 0.093 0.000 1.455 4 I HN -0.497 7.593 8.210 -0.048 0.092 0.498 5 N N 7.992 126.716 118.700 0.039 0.000 2.394 5 N HA -0.175 4.768 4.740 -0.000 -0.204 0.288 5 N C -1.257 174.270 175.510 0.029 0.000 1.272 5 N CA 1.261 54.324 53.050 0.022 0.000 1.004 5 N CB -0.373 38.130 38.487 0.027 0.000 1.393 5 N HN -0.119 8.295 8.380 0.056 0.000 0.488 6 A N 2.205 125.031 122.820 0.011 0.000 2.621 6 A HA 0.418 4.837 4.320 0.034 -0.079 0.267 6 A C -1.441 176.149 177.584 0.009 0.000 1.506 6 A CA -1.279 50.768 52.037 0.017 0.000 0.873 6 A CB 2.628 21.634 19.000 0.010 0.000 1.577 6 A HN -0.186 7.874 8.150 -0.013 0.082 0.536 7 E N -5.361 114.843 120.200 0.007 0.000 2.372 7 E HA 0.371 4.792 4.350 0.002 -0.070 0.279 7 E C -1.711 174.892 176.600 0.005 0.000 0.946 7 E CA -2.079 54.324 56.400 0.005 0.000 0.769 7 E CB 3.563 33.268 29.700 0.008 0.000 1.230 7 E HN -0.147 8.216 8.360 0.006 0.000 0.442 8 V N -2.168 117.749 119.914 0.005 0.000 2.740 8 V HA 0.183 4.458 4.120 0.013 -0.147 0.303 8 V C -0.464 175.635 176.094 0.009 0.000 1.054 8 V CA 0.128 62.434 62.300 0.009 0.000 1.106 8 V CB 0.473 32.301 31.823 0.009 0.000 0.957 8 V HN 0.295 8.487 8.190 0.004 0.000 0.486 9 R N 3.361 123.868 120.500 0.012 0.000 2.837 9 R HA 0.498 4.953 4.340 0.008 -0.110 0.271 9 R C -1.656 174.652 176.300 0.014 0.000 0.993 9 R CA -1.518 54.587 56.100 0.010 0.000 0.931 9 R CB 3.330 33.632 30.300 0.003 0.000 1.206 9 R HN 0.465 8.641 8.270 0.017 0.103 0.474 10 K N -2.769 117.638 120.400 0.011 0.000 2.554 10 K HA 0.204 4.722 4.320 0.014 -0.189 0.211 10 K C 0.517 177.122 176.600 0.007 0.000 1.226 10 K CA 0.105 56.398 56.287 0.011 0.000 1.025 10 K CB 1.286 33.793 32.500 0.011 0.000 1.021 10 K HN 0.302 8.557 8.250 0.008 0.000 0.600 11 E N 0.318 120.521 120.200 0.005 0.000 2.520 11 E HA -0.170 4.182 4.350 0.004 0.000 0.201 11 E C 1.066 177.667 176.600 0.001 0.000 1.122 11 E CA 1.338 57.740 56.400 0.004 0.000 0.896 11 E CB -1.198 28.505 29.700 0.005 0.000 0.891 11 E HN 0.295 8.659 8.360 0.006 0.000 0.533 12 Q N -1.057 118.742 119.800 -0.001 0.000 2.197 12 Q HA -0.263 4.071 4.340 -0.010 0.000 0.207 12 Q C 1.999 177.993 176.000 -0.011 0.000 0.984 12 Q CA 2.274 58.072 55.803 -0.008 0.000 0.869 12 Q CB -1.368 27.364 28.738 -0.010 0.000 0.906 12 Q HN 0.221 8.362 8.270 0.002 0.131 0.426 13 G N -2.297 106.499 108.800 -0.007 0.000 2.568 13 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.220 13 G HA3 -0.267 3.690 3.960 -0.004 0.000 0.220 13 G C 0.117 175.014 174.900 -0.005 0.000 1.104 13 G CA 0.961 46.057 45.100 -0.007 0.000 0.738 13 G HN 0.230 8.497 8.290 -0.004 0.021 0.574 14 K N -4.788 115.610 120.400 -0.003 0.000 1.004 14 K HA -0.061 4.258 4.320 -0.002 0.000 0.064 14 K C 0.951 177.555 176.600 0.005 0.000 2.405 14 K CA 0.609 56.896 56.287 0.000 0.000 0.969 14 K CB -0.726 31.774 32.500 0.001 0.000 2.678 14 K HN -0.411 7.752 8.250 -0.003 0.086 0.315 15 G N -0.190 108.613 108.800 0.005 0.000 2.450 15 G HA2 -0.245 3.721 3.960 0.010 0.000 0.220 15 G HA3 -0.245 3.719 3.960 0.008 0.000 0.220 15 G C 0.434 175.341 174.900 0.011 0.000 1.130 15 G CA 2.014 47.119 45.100 0.009 0.000 0.760 15 G HN 0.263 8.555 8.290 0.003 0.000 0.557 16 A N 1.400 124.225 122.820 0.008 0.000 1.840 16 A HA -0.277 4.048 4.320 0.009 0.000 0.214 16 A C 1.494 179.087 177.584 0.015 0.000 1.198 16 A CA 2.863 54.904 52.037 0.007 0.000 0.608 16 A CB -0.249 18.750 19.000 -0.001 0.000 0.839 16 A HN 0.082 8.125 8.150 0.004 0.109 0.443 17 S N -1.263 114.446 115.700 0.016 0.000 2.469 17 S HA -0.284 4.210 4.470 0.040 0.000 0.238 17 S C 2.259 176.886 174.600 0.044 0.000 0.998 17 S CA 2.986 61.205 58.200 0.031 0.000 0.957 17 S CB -0.091 63.123 63.200 0.022 0.000 0.764 17 S HN 0.346 8.660 8.310 0.008 0.000 0.514 18 R N -0.341 120.180 120.500 0.034 0.000 2.156 18 R HA 0.009 4.375 4.340 0.044 0.000 0.207 18 R C 1.899 178.223 176.300 0.039 0.000 1.040 18 R CA 1.852 57.974 56.100 0.037 0.000 1.013 18 R CB -0.870 29.446 30.300 0.027 0.000 0.931 18 R HN -0.557 7.674 8.270 0.025 0.055 0.465 19 R N 0.547 121.068 120.500 0.034 0.000 2.073 19 R HA -0.212 4.148 4.340 0.034 0.000 0.229 19 R C 1.992 178.320 176.300 0.046 0.000 1.120 19 R CA 2.663 58.784 56.100 0.034 0.000 0.967 19 R CB -0.508 29.807 30.300 0.026 0.000 0.862 19 R HN -0.423 7.779 8.270 0.028 0.084 0.436 20 L N -1.477 119.776 121.223 0.050 0.000 1.994 20 L HA -0.259 4.120 4.340 0.065 0.000 0.208 20 L C 2.079 179.015 176.870 0.110 0.000 1.071 20 L CA 4.030 58.912 54.840 0.070 0.000 0.745 20 L CB 0.049 42.137 42.059 0.048 0.000 0.892 20 L HN 0.453 8.706 8.230 0.039 0.000 0.431 21 R N -1.342 119.226 120.500 0.115 0.000 2.152 21 R HA -0.243 4.197 4.340 0.168 0.000 0.232 21 R C 2.341 178.697 176.300 0.093 0.000 1.117 21 R CA 2.802 58.979 56.100 0.128 0.000 0.981 21 R CB -0.837 29.537 30.300 0.122 0.000 0.870 21 R HN -0.648 7.681 8.270 0.098 0.000 0.451 22 A N -0.116 122.747 122.820 0.071 0.000 2.168 22 A HA -0.028 4.323 4.320 0.052 0.000 0.215 22 A C 0.158 177.774 177.584 0.054 0.000 1.152 22 A CA 1.634 53.704 52.037 0.055 0.000 0.716 22 A CB -0.390 18.636 19.000 0.043 0.000 0.794 22 A HN -0.211 7.850 8.150 0.068 0.130 0.465 23 A N -4.428 118.431 122.820 0.066 0.000 2.609 23 A HA 0.309 4.660 4.320 0.052 0.000 0.286 23 A C -1.086 176.548 177.584 0.083 0.000 1.138 23 A CA -0.969 51.107 52.037 0.064 0.000 0.960 23 A CB 0.466 19.501 19.000 0.058 0.000 1.208 23 A HN -0.522 7.501 8.150 0.078 0.174 0.541 24 N N -4.227 114.532 118.700 0.099 0.000 2.828 24 N HA -0.426 4.386 4.740 0.120 0.000 0.248 24 N C -0.946 174.687 175.510 0.205 0.000 1.044 24 N CA 1.992 55.112 53.050 0.118 0.000 0.851 24 N CB -0.402 38.123 38.487 0.063 0.000 1.136 24 N HN -0.409 8.029 8.380 0.096 0.000 0.572 25 K N -2.550 117.976 120.400 0.210 0.000 2.179 25 K HA 0.142 4.809 4.320 0.358 -0.132 0.238 25 K C -1.444 175.372 176.600 0.360 0.000 1.033 25 K CA 0.708 57.155 56.287 0.267 0.000 0.926 25 K CB 1.633 34.213 32.500 0.133 0.000 1.151 25 K HN -0.498 7.789 8.250 0.159 0.059 0.492 26 F N -4.966 115.055 119.950 0.118 0.000 2.678 26 F HA 0.543 5.133 4.527 0.106 0.000 0.308 26 F C -3.572 172.285 175.800 0.094 0.000 1.118 26 F CA -2.852 55.207 58.000 0.099 0.000 0.959 26 F CB 0.531 39.568 39.000 0.061 0.000 1.305 26 F HN 0.136 8.435 8.300 -0.001 0.000 0.443 27 P HA 0.134 4.354 4.420 -0.333 0.000 0.274 27 P C -1.834 175.179 177.300 -0.478 0.000 1.237 27 P CA -0.516 62.358 63.100 -0.375 0.000 0.793 27 P CB 1.168 32.834 31.700 -0.057 0.000 0.977 28 A N -1.845 120.844 122.820 -0.219 0.000 2.524 28 A HA 0.951 5.207 4.320 -0.353 -0.148 0.286 28 A C -2.007 175.640 177.584 0.105 0.000 1.203 28 A CA -2.019 49.932 52.037 -0.143 0.000 0.736 28 A CB 4.115 23.050 19.000 -0.107 0.000 1.322 28 A HN -0.016 8.050 8.150 -0.139 0.000 0.424 29 I N -2.366 118.243 120.570 0.065 0.000 2.969 29 I HA 0.416 4.795 4.170 0.156 -0.115 0.307 29 I C -2.320 173.864 176.117 0.113 0.000 1.149 29 I CA -2.397 58.991 61.300 0.147 0.000 1.008 29 I CB 5.187 43.350 38.000 0.270 0.000 1.232 29 I HN -0.279 7.806 8.210 -0.208 0.000 0.435 30 I N 5.478 126.130 120.570 0.136 0.000 2.466 30 I HA 0.540 4.949 4.170 0.054 -0.207 0.279 30 I C -1.386 174.803 176.117 0.121 0.000 1.033 30 I CA -1.160 60.198 61.300 0.097 0.000 1.123 30 I CB 1.152 39.209 38.000 0.095 0.000 1.237 30 I HN -0.332 7.969 8.210 0.152 0.000 0.460 31 Y N 5.755 126.107 120.300 0.087 0.000 2.833 31 Y HA 0.330 4.909 4.550 0.048 0.000 0.323 31 Y C -1.627 174.301 175.900 0.046 0.000 1.220 31 Y CA -2.395 55.738 58.100 0.056 0.000 1.174 31 Y CB 1.348 39.837 38.460 0.048 0.000 1.404 31 Y HN 0.684 8.782 8.280 -0.305 0.000 0.607 32 G N -3.687 105.351 108.800 0.396 0.000 4.362 32 G HA2 -0.211 3.907 3.960 0.263 0.000 0.220 32 G HA3 -0.211 3.842 3.960 0.154 0.000 0.220 32 G C -0.840 174.138 174.900 0.129 0.000 0.795 32 G CA 0.095 45.331 45.100 0.228 0.000 0.920 32 G HN 0.266 8.794 8.290 0.396 0.000 0.715 33 G N -1.007 107.846 108.800 0.089 0.000 2.296 33 G HA2 -0.248 3.718 3.960 0.011 0.000 0.282 33 G HA3 -0.248 3.721 3.960 0.016 0.000 0.282 33 G C -0.238 174.682 174.900 0.033 0.000 1.014 33 G CA 0.307 45.426 45.100 0.032 0.000 0.812 33 G HN -0.079 8.275 8.290 0.108 0.000 0.508 34 K N -1.654 118.773 120.400 0.044 0.000 2.493 34 K HA 0.128 4.464 4.320 0.026 0.000 0.201 34 K C 1.249 177.868 176.600 0.030 0.000 1.355 34 K CA 1.511 57.819 56.287 0.034 0.000 0.953 34 K CB 0.848 33.370 32.500 0.037 0.000 1.316 34 K HN 0.247 8.496 8.250 0.060 0.037 0.522 35 E N -1.721 118.502 120.200 0.038 0.000 2.641 35 E HA 0.302 4.667 4.350 0.025 0.000 0.224 35 E C -1.206 175.414 176.600 0.034 0.000 0.951 35 E CA -0.217 56.203 56.400 0.033 0.000 1.102 35 E CB 1.177 30.897 29.700 0.034 0.000 1.091 35 E HN -0.206 8.185 8.360 0.051 0.000 0.507 36 A N 1.453 124.296 122.820 0.039 0.000 2.433 36 A HA -0.218 4.126 4.320 0.040 0.000 0.685 36 A C -2.177 175.444 177.584 0.061 0.000 0.139 36 A CA -0.560 51.502 52.037 0.042 0.000 0.035 36 A CB -1.347 17.669 19.000 0.027 0.000 3.969 36 A HN -0.289 7.886 8.150 0.042 0.000 0.547 37 P HA 0.070 4.706 4.420 0.144 -0.130 0.273 37 P C -1.585 175.768 177.300 0.088 0.000 1.252 37 P CA -0.495 62.677 63.100 0.121 0.000 0.809 37 P CB 0.717 32.516 31.700 0.165 0.000 1.017 38 L N -1.394 119.888 121.223 0.099 0.000 2.617 38 L HA 0.252 4.626 4.340 0.057 0.000 0.259 38 L C -1.831 175.090 176.870 0.084 0.000 0.995 38 L CA -0.196 54.687 54.840 0.072 0.000 0.899 38 L CB 2.312 44.403 42.059 0.053 0.000 1.181 38 L HN 0.135 8.444 8.230 0.131 0.000 0.437 39 A N 6.496 129.361 122.820 0.075 0.000 2.440 39 A HA 0.192 4.712 4.320 0.103 -0.138 0.251 39 A C -1.275 176.339 177.584 0.050 0.000 1.089 39 A CA -0.355 51.727 52.037 0.074 0.000 0.779 39 A CB 0.832 19.866 19.000 0.058 0.000 1.022 39 A HN 0.602 8.790 8.150 0.062 0.000 0.492 40 I N -1.284 119.315 120.570 0.048 0.000 2.533 40 I HA 0.774 5.106 4.170 0.017 -0.151 0.290 40 I C -1.936 174.170 176.117 -0.018 0.000 1.056 40 I CA -2.863 58.452 61.300 0.026 0.000 1.057 40 I CB 3.131 41.157 38.000 0.043 0.000 1.240 40 I HN -0.259 7.990 8.210 0.065 0.000 0.423 41 E N 6.279 126.461 120.200 -0.030 0.000 2.223 41 E HA 0.061 4.335 4.350 -0.127 0.000 0.282 41 E C -1.533 175.043 176.600 -0.040 0.000 1.046 41 E CA -0.229 56.135 56.400 -0.062 0.000 0.857 41 E CB 0.905 30.590 29.700 -0.026 0.000 1.055 41 E HN 0.487 8.842 8.360 -0.010 0.000 0.409 42 L N -0.903 120.271 121.223 -0.081 0.000 2.403 42 L HA 0.588 4.965 4.340 0.061 0.000 0.253 42 L C -2.378 174.576 176.870 0.140 0.000 1.045 42 L CA -2.106 52.760 54.840 0.042 0.000 0.845 42 L CB 3.683 45.811 42.059 0.116 0.000 1.447 42 L HN -0.480 7.614 8.230 -0.226 0.000 0.411 43 D N -1.486 119.047 120.400 0.222 0.000 2.350 43 D HA -0.026 4.781 4.640 0.277 0.000 0.249 43 D C -0.211 176.363 176.300 0.458 0.000 1.119 43 D CA 1.160 55.330 54.000 0.285 0.000 0.886 43 D CB 2.090 43.002 40.800 0.187 0.000 1.195 43 D HN 0.359 8.842 8.370 0.188 0.000 0.437 44 H N 6.643 125.922 119.070 0.349 0.000 2.307 44 H HA -0.196 4.395 4.556 0.058 0.000 0.303 44 H C 1.842 177.174 175.328 0.005 0.000 1.073 44 H CA 3.242 59.378 56.048 0.147 0.000 1.338 44 H CB 0.642 30.438 29.762 0.057 0.000 1.389 44 H HN -0.169 8.398 8.280 0.479 0.000 0.503 45 D N -2.103 118.401 120.400 0.173 0.000 2.219 45 D HA -0.228 4.404 4.640 -0.012 0.000 0.205 45 D C 1.653 178.000 176.300 0.078 0.000 0.970 45 D CA 3.161 57.189 54.000 0.046 0.000 0.851 45 D CB 0.149 40.941 40.800 -0.014 0.000 0.943 45 D HN -0.466 8.162 8.370 0.161 -0.161 0.488 46 K N -0.164 120.311 120.400 0.126 0.000 1.969 46 K HA -0.258 4.124 4.320 0.102 0.000 0.220 46 K C 1.961 178.642 176.600 0.135 0.000 1.040 46 K CA 2.928 59.294 56.287 0.132 0.000 0.981 46 K CB 0.083 32.679 32.500 0.160 0.000 0.746 46 K HN -0.824 7.488 8.250 0.162 0.035 0.444 47 V N 0.675 120.705 119.914 0.193 0.000 2.546 47 V HA -0.505 3.755 4.120 0.233 0.000 0.254 47 V C 1.611 177.657 176.094 -0.079 0.000 1.076 47 V CA 3.058 65.452 62.300 0.158 0.000 1.087 47 V CB 0.025 32.042 31.823 0.323 0.000 0.674 47 V HN -0.612 7.736 8.190 0.264 0.000 0.470 48 M N 0.295 119.873 119.600 -0.036 0.000 2.115 48 M HA -0.537 3.853 4.480 -0.151 0.000 0.258 48 M C 1.445 177.680 176.300 -0.108 0.000 1.071 48 M CA 4.074 59.331 55.300 -0.072 0.000 1.100 48 M CB -0.424 32.197 32.600 0.036 0.000 1.292 48 M HN 0.532 8.835 8.290 0.067 0.026 0.415 49 N N -1.379 117.295 118.700 -0.043 0.000 2.272 49 N HA -0.297 4.421 4.740 -0.037 0.000 0.185 49 N C 2.142 177.627 175.510 -0.041 0.000 1.014 49 N CA 2.837 55.871 53.050 -0.027 0.000 0.870 49 N CB -0.323 38.178 38.487 0.022 0.000 0.975 49 N HN -0.403 7.976 8.380 -0.002 0.000 0.433 50 M N -0.521 119.028 119.600 -0.086 0.000 2.142 50 M HA -0.210 4.356 4.480 0.143 0.000 0.256 50 M C 1.810 177.744 176.300 -0.609 0.000 1.098 50 M CA 2.683 57.943 55.300 -0.067 0.000 1.151 50 M CB -1.026 31.714 32.600 0.234 0.000 1.299 50 M HN -0.672 7.401 8.290 -0.083 0.167 0.431 51 Q N 1.007 119.878 119.800 -1.548 0.000 2.376 51 Q HA -0.269 3.027 4.340 -1.740 0.000 0.211 51 Q C 1.448 177.168 176.000 -0.466 0.000 0.986 51 Q CA 2.712 57.639 55.803 -1.460 0.000 0.886 51 Q CB -0.800 27.210 28.738 -1.213 0.000 0.927 51 Q HN 0.189 7.648 8.270 -1.352 0.000 0.457 52 A N -1.219 121.416 122.820 -0.308 0.000 2.216 52 A HA -0.116 4.133 4.320 -0.119 0.000 0.214 52 A C -0.234 177.311 177.584 -0.065 0.000 1.160 52 A CA 1.332 53.287 52.037 -0.137 0.000 0.725 52 A CB -0.008 18.932 19.000 -0.101 0.000 0.784 52 A HN -0.492 7.391 8.150 -0.339 0.063 0.472 53 K N -3.335 117.030 120.400 -0.060 0.000 2.395 53 K HA 0.272 4.592 4.320 -0.000 0.000 0.247 53 K C -0.535 176.041 176.600 -0.041 0.000 0.973 53 K CA -1.557 54.722 56.287 -0.013 0.000 0.828 53 K CB 2.298 34.813 32.500 0.024 0.000 1.272 53 K HN -0.563 7.577 8.250 -0.116 0.041 0.439 54 A N 1.931 124.685 122.820 -0.109 0.000 2.066 54 A HA -0.152 3.818 4.320 -0.584 0.000 0.218 54 A C 1.462 178.681 177.584 -0.607 0.000 1.157 54 A CA 2.550 54.306 52.037 -0.468 0.000 0.670 54 A CB -0.522 18.279 19.000 -0.332 0.000 0.804 54 A HN 0.738 8.855 8.150 -0.055 0.000 0.453 55 E N -1.767 118.276 120.200 -0.261 0.000 2.267 55 E HA -0.316 3.927 4.350 -0.178 0.000 0.197 55 E C 2.102 178.435 176.600 -0.445 0.000 0.998 55 E CA 2.525 58.806 56.400 -0.198 0.000 0.830 55 E CB -0.575 29.187 29.700 0.103 0.000 0.751 55 E HN 0.549 8.806 8.360 -0.134 0.023 0.491 56 F N 0.386 119.988 119.950 -0.580 0.000 2.149 56 F HA -0.300 3.577 4.527 -1.083 0.000 0.294 56 F C 0.993 176.624 175.800 -0.282 0.000 1.095 56 F CA 3.724 61.374 58.000 -0.584 0.000 1.276 56 F CB 0.810 39.644 39.000 -0.276 0.000 1.023 56 F HN -0.466 7.599 8.300 -0.128 0.158 0.480 57 Y N -6.073 114.305 120.300 0.131 0.000 2.448 57 Y HA -0.106 4.423 4.550 -0.035 0.000 0.289 57 Y C 0.558 176.439 175.900 -0.032 0.000 1.114 57 Y CA 0.261 58.392 58.100 0.052 0.000 1.235 57 Y CB -0.421 38.119 38.460 0.133 0.000 1.045 57 Y HN -0.949 7.374 8.280 0.072 0.000 0.554 58 S N -0.647 114.854 115.700 -0.332 0.000 2.501 58 S HA 0.001 4.476 4.470 0.007 0.000 0.220 58 S C -0.516 174.015 174.600 -0.116 0.000 0.997 58 S CA 0.825 58.907 58.200 -0.198 0.000 0.919 58 S CB 0.956 63.938 63.200 -0.363 0.000 0.778 58 S HN -0.173 7.723 8.310 -0.690 0.000 0.523 59 E N -0.142 119.960 120.200 -0.163 0.000 2.317 59 E HA 0.176 4.508 4.350 -0.030 0.000 0.270 59 E C -1.479 175.034 176.600 -0.146 0.000 0.885 59 E CA -1.906 54.446 56.400 -0.079 0.000 0.760 59 E CB 2.927 32.658 29.700 0.052 0.000 1.227 59 E HN -0.658 7.461 8.360 -0.266 0.081 0.434 60 V N 2.421 122.307 119.914 -0.047 0.000 2.999 60 V HA -0.255 3.888 4.120 -0.156 -0.116 0.307 60 V C -0.687 175.373 176.094 -0.056 0.000 1.084 60 V CA 0.608 62.858 62.300 -0.083 0.000 1.155 60 V CB 0.830 32.632 31.823 -0.035 0.000 0.975 60 V HN 0.196 8.388 8.190 0.004 0.000 0.490 61 L N 6.210 127.324 121.223 -0.181 0.000 2.319 61 L HA 0.459 4.876 4.340 0.129 0.000 0.267 61 L C -1.227 175.553 176.870 -0.151 0.000 1.011 61 L CA -1.338 53.414 54.840 -0.147 0.000 0.818 61 L CB 3.145 44.931 42.059 -0.456 0.000 1.316 61 L HN 0.817 8.784 8.230 -0.255 0.110 0.432 62 T N 3.479 117.984 114.554 -0.082 0.000 3.149 62 T HA 0.307 4.777 4.350 -0.125 -0.195 0.373 62 T C -0.481 174.137 174.700 -0.136 0.000 1.364 62 T CA -0.276 61.764 62.100 -0.101 0.000 1.110 62 T CB -0.636 68.206 68.868 -0.044 0.000 1.127 62 T HN 0.213 8.453 8.240 0.000 0.000 0.576 63 I N 7.798 128.225 120.570 -0.238 0.000 2.578 63 I HA -0.258 3.907 4.170 -0.169 -0.097 0.286 63 I C -0.638 175.411 176.117 -0.113 0.000 1.126 63 I CA 0.314 61.487 61.300 -0.213 0.000 1.380 63 I CB 0.129 37.930 38.000 -0.331 0.000 1.408 63 I HN 0.609 8.639 8.210 -0.301 0.000 0.532 64 V N 10.751 130.626 119.914 -0.065 0.000 2.267 64 V HA 0.138 4.442 4.120 -0.042 -0.209 0.254 64 V C -0.181 175.898 176.094 -0.026 0.000 1.144 64 V CA -0.925 61.352 62.300 -0.038 0.000 0.992 64 V CB -0.925 30.885 31.823 -0.022 0.000 1.199 64 V HN 0.318 8.476 8.190 -0.054 0.000 0.493 65 V N 4.021 123.917 119.914 -0.030 0.000 2.377 65 V HA -0.084 4.156 4.120 -0.012 -0.127 0.254 65 V C -0.016 176.073 176.094 -0.008 0.000 1.060 65 V CA -0.803 61.487 62.300 -0.017 0.000 1.068 65 V CB -1.896 29.917 31.823 -0.017 0.000 1.113 65 V HN 0.507 8.674 8.190 -0.039 0.000 0.484 66 D N 8.594 128.992 120.400 -0.002 0.000 2.911 66 D HA -0.348 4.294 4.640 0.004 0.000 0.227 66 D C -0.289 176.010 176.300 -0.002 0.000 1.164 66 D CA 1.365 55.365 54.000 0.001 0.000 0.782 66 D CB -0.858 39.943 40.800 0.002 0.000 1.094 66 D HN 0.666 9.036 8.370 0.000 0.000 0.425 67 G N -6.464 102.333 108.800 -0.005 0.000 2.192 67 G HA2 -0.421 3.535 3.960 -0.007 0.000 0.193 67 G HA3 -0.421 3.536 3.960 -0.005 0.000 0.193 67 G C -0.866 174.027 174.900 -0.011 0.000 0.999 67 G CA -0.294 44.801 45.100 -0.007 0.000 0.659 67 G HN -0.421 7.824 8.290 -0.007 0.041 0.503 68 K N 2.388 122.780 120.400 -0.014 0.000 2.213 68 K HA 0.133 4.444 4.320 -0.016 0.000 0.270 68 K C -1.300 175.283 176.600 -0.027 0.000 1.002 68 K CA -1.060 55.216 56.287 -0.018 0.000 0.868 68 K CB 1.047 33.538 32.500 -0.014 0.000 1.093 68 K HN -0.207 7.904 8.250 -0.013 0.131 0.454 69 E N 4.541 124.723 120.200 -0.030 0.000 2.055 69 E HA 0.060 4.492 4.350 -0.046 -0.110 0.274 69 E C -1.263 175.307 176.600 -0.050 0.000 0.949 69 E CA -0.678 55.698 56.400 -0.040 0.000 0.775 69 E CB 0.702 30.383 29.700 -0.032 0.000 1.097 69 E HN 0.358 8.703 8.360 -0.024 0.000 0.404 70 I N 7.144 127.670 120.570 -0.074 0.000 2.378 70 I HA 0.034 4.167 4.170 -0.061 0.000 0.291 70 I C -1.612 174.434 176.117 -0.118 0.000 0.992 70 I CA -1.767 59.482 61.300 -0.085 0.000 1.154 70 I CB 2.430 40.377 38.000 -0.089 0.000 1.315 70 I HN 0.916 8.949 8.210 -0.088 0.124 0.448 71 K N 7.781 128.125 120.400 -0.092 0.000 2.285 71 K HA 0.596 5.065 4.320 -0.120 -0.221 0.286 71 K C -0.297 176.233 176.600 -0.117 0.000 1.072 71 K CA -1.832 54.396 56.287 -0.099 0.000 0.913 71 K CB -0.307 32.159 32.500 -0.057 0.000 1.067 71 K HN 0.400 8.610 8.250 -0.067 0.000 0.479 72 V N -0.050 119.756 119.914 -0.180 0.000 3.147 72 V HA 0.804 5.127 4.120 -0.089 -0.257 0.306 72 V C -1.935 174.057 176.094 -0.169 0.000 1.209 72 V CA -2.466 59.737 62.300 -0.161 0.000 1.023 72 V CB 4.424 36.130 31.823 -0.194 0.000 1.059 72 V HN 0.778 8.828 8.190 -0.233 0.000 0.435 73 K N 0.684 121.045 120.400 -0.065 0.000 2.397 73 K HA 0.455 4.676 4.320 -0.165 0.000 0.253 73 K C -0.769 175.841 176.600 0.016 0.000 0.932 73 K CA -1.887 54.362 56.287 -0.064 0.000 0.795 73 K CB 3.927 36.407 32.500 -0.035 0.000 1.159 73 K HN 0.128 8.429 8.250 -0.025 -0.066 0.424 74 A N 4.452 127.279 122.820 0.012 0.000 2.462 74 A HA 0.215 4.721 4.320 -0.068 -0.227 0.243 74 A C -0.799 176.793 177.584 0.013 0.000 1.076 74 A CA 0.635 52.690 52.037 0.029 0.000 0.773 74 A CB 0.539 19.663 19.000 0.206 0.000 1.010 74 A HN 0.340 8.422 8.150 -0.112 0.000 0.493 75 Q N 1.817 121.572 119.800 -0.075 0.000 2.459 75 Q HA 0.170 4.503 4.340 -0.012 0.000 0.260 75 Q C -0.538 175.439 176.000 -0.037 0.000 0.828 75 Q CA 0.526 56.306 55.803 -0.038 0.000 0.987 75 Q CB 3.127 31.854 28.738 -0.019 0.000 1.216 75 Q HN -0.060 8.262 8.270 -0.178 -0.158 0.558 76 D N 0.081 120.443 120.400 -0.063 0.000 2.328 76 D HA 0.140 4.754 4.640 -0.044 0.000 0.243 76 D C -1.614 174.632 176.300 -0.089 0.000 1.324 76 D CA -0.422 53.557 54.000 -0.036 0.000 0.966 76 D CB 1.148 41.979 40.800 0.052 0.000 1.324 76 D HN -0.051 8.498 8.370 -0.134 -0.260 0.549 77 V N -1.156 118.705 119.914 -0.088 0.000 2.583 77 V HA 0.102 4.257 4.120 -0.136 -0.117 0.287 77 V C -0.676 175.385 176.094 -0.055 0.000 1.051 77 V CA -0.756 61.488 62.300 -0.094 0.000 1.010 77 V CB 0.902 32.673 31.823 -0.086 0.000 0.988 77 V HN -0.191 7.951 8.190 -0.080 0.000 0.478 78 Q N 6.890 126.672 119.800 -0.030 0.000 2.357 78 Q HA 0.326 4.667 4.340 0.003 0.000 0.266 78 Q C -0.724 175.269 176.000 -0.011 0.000 1.021 78 Q CA -1.485 54.325 55.803 0.011 0.000 0.784 78 Q CB 2.328 31.116 28.738 0.084 0.000 1.243 78 Q HN 0.639 8.880 8.270 -0.049 0.000 0.465 79 R N 3.170 123.664 120.500 -0.010 0.000 2.707 79 R HA 0.099 4.565 4.340 -0.007 -0.131 0.270 79 R C 0.562 176.913 176.300 0.085 0.000 1.083 79 R CA -1.047 55.062 56.100 0.015 0.000 1.182 79 R CB 0.567 30.868 30.300 0.002 0.000 1.084 79 R HN 0.338 8.601 8.270 -0.012 0.000 0.528 80 H N 2.404 121.471 119.070 -0.005 0.000 2.757 80 H HA 0.006 4.586 4.556 0.041 0.000 0.370 80 H C -0.038 175.314 175.328 0.041 0.000 1.172 80 H CA 0.991 57.059 56.048 0.034 0.000 1.426 80 H CB 0.366 30.162 29.762 0.057 0.000 1.438 80 H HN -0.056 8.254 8.280 0.217 0.100 0.612 81 P HA 0.037 4.496 4.420 0.065 0.000 0.245 81 P C -1.608 175.815 177.300 0.206 0.000 1.206 81 P CA 1.338 64.495 63.100 0.096 0.000 0.781 81 P CB 0.444 32.167 31.700 0.039 0.000 0.994 82 Y N -2.273 118.076 120.300 0.083 0.000 3.189 82 Y HA -0.045 4.528 4.550 0.038 0.000 0.213 82 Y C -1.244 174.691 175.900 0.058 0.000 1.032 82 Y CA 0.499 58.634 58.100 0.059 0.000 1.482 82 Y CB 1.286 39.777 38.460 0.051 0.000 1.460 82 Y HN -0.220 8.200 8.280 0.312 0.047 0.398 83 K N 1.424 121.965 120.400 0.236 0.000 2.202 83 K HA 0.322 4.661 4.320 0.032 0.000 0.264 83 K C -1.944 174.661 176.600 0.009 0.000 1.010 83 K CA -2.370 53.972 56.287 0.092 0.000 0.940 83 K CB -0.455 32.105 32.500 0.099 0.000 0.983 83 K HN -0.264 8.211 8.250 0.374 0.000 0.475 84 P HA 0.144 4.539 4.420 -0.041 0.000 0.244 84 P C -1.744 175.505 177.300 -0.085 0.000 1.769 84 P CA -0.295 62.769 63.100 -0.059 0.000 1.102 84 P CB -1.167 30.493 31.700 -0.067 0.000 1.937 85 K N -0.941 119.414 120.400 -0.074 0.000 2.137 85 K HA 0.441 4.774 4.320 0.022 0.000 0.251 85 K C -1.390 175.249 176.600 0.065 0.000 1.048 85 K CA -2.550 53.698 56.287 -0.064 0.000 0.873 85 K CB 4.696 36.894 32.500 -0.503 0.000 1.442 85 K HN -0.086 8.124 8.250 -0.001 0.040 0.467 86 L N -2.391 118.866 121.223 0.057 0.000 2.354 86 L HA 0.437 4.868 4.340 -0.077 -0.137 0.264 86 L C 0.894 177.776 176.870 0.019 0.000 1.008 86 L CA -0.740 53.968 54.840 -0.220 0.000 0.819 86 L CB 3.356 44.887 42.059 -0.879 0.000 1.339 86 L HN 0.154 8.600 8.230 0.361 0.000 0.420 87 Q N 0.862 120.694 119.800 0.053 0.000 2.431 87 Q HA 0.186 4.644 4.340 0.197 0.000 0.244 87 Q C -0.536 175.668 176.000 0.341 0.000 0.880 87 Q CA 0.565 56.460 55.803 0.154 0.000 0.954 87 Q CB 2.923 31.693 28.738 0.054 0.000 1.105 87 Q HN 0.863 9.027 8.270 0.006 0.110 0.558 88 H N -2.642 116.541 119.070 0.189 0.000 2.984 88 H HA 0.295 5.341 4.556 0.543 -0.164 0.298 88 H C -2.834 172.613 175.328 0.197 0.000 1.378 88 H CA 0.139 56.363 56.048 0.295 0.000 1.241 88 H CB 3.049 32.882 29.762 0.118 0.000 1.894 88 H HN -0.739 7.623 8.280 0.137 0.000 0.511 89 I N 0.262 120.485 120.570 -0.579 0.000 2.894 89 I HA 0.485 4.576 4.170 -0.434 -0.181 0.302 89 I C -2.328 173.116 176.117 -1.121 0.000 1.188 89 I CA -1.394 59.529 61.300 -0.628 0.000 1.014 89 I CB 4.912 42.745 38.000 -0.278 0.000 1.242 89 I HN -0.069 7.457 8.210 -1.141 0.000 0.430 90 D N -0.204 119.677 120.400 -0.864 0.000 2.493 90 D HA 0.718 5.054 4.640 -0.794 -0.172 0.239 90 D C -1.043 174.622 176.300 -1.057 0.000 1.049 90 D CA -2.440 51.061 54.000 -0.831 0.000 1.008 90 D CB 3.049 43.590 40.800 -0.431 0.000 1.398 90 D HN -0.237 7.743 8.370 -0.649 0.000 0.513 91 F N -6.033 113.673 119.950 -0.407 0.000 2.613 91 F HA 0.588 5.028 4.527 -0.306 -0.097 0.314 91 F C -1.215 174.296 175.800 -0.481 0.000 1.075 91 F CA -1.588 56.195 58.000 -0.363 0.000 0.945 91 F CB 4.598 43.438 39.000 -0.266 0.000 1.310 91 F HN 0.181 8.234 8.300 -0.410 0.000 0.467 92 V N -6.105 113.730 119.914 -0.132 0.000 2.667 92 V HA 0.783 5.014 4.120 -0.143 -0.196 0.308 92 V C 0.146 176.230 176.094 -0.015 0.000 1.048 92 V CA -3.279 58.966 62.300 -0.092 0.000 0.928 92 V CB 3.349 35.171 31.823 -0.003 0.000 1.004 92 V HN 0.810 8.867 8.190 -0.051 0.103 0.444 93 R N 3.829 124.339 120.500 0.017 0.000 2.637 93 R HA -0.167 4.167 4.340 -0.010 0.000 0.331 93 R C -0.141 176.160 176.300 0.003 0.000 1.166 93 R CA -0.444 55.663 56.100 0.010 0.000 0.993 93 R CB -2.931 27.387 30.300 0.031 0.000 1.012 93 R HN -0.119 8.181 8.270 0.050 0.000 0.461 94 A N 0.000 122.809 122.820 -0.019 0.000 2.254 94 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 94 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 94 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 94 A HN 0.000 8.128 8.150 -0.037 0.000 0.486