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 2f76_1_X DATA FIRST_RESID 1 DATA SEQUENCE MGQELSQHER YVEQLKQALK TRGVKVKYAD LLKFFDFVKD TCPWFPQEGT DATA SEQUENCE IDIKRWRRVG DCFQDYYNTF GPEKVPVTAF SYWNLIKELI DKKEVNPQVM 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 4.507 4.480 0.045 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 G N 0.503 109.316 108.800 0.021 0.000 2.418 2 G HA2 -0.097 3.872 3.960 0.016 0.000 0.217 2 G HA3 -0.097 3.871 3.960 0.013 0.000 0.217 2 G C 0.065 174.977 174.900 0.021 0.000 1.158 2 G CA 0.196 45.307 45.100 0.018 0.000 0.771 2 G HN 0.127 8.428 8.290 0.018 0.000 0.545 3 Q N 0.248 120.064 119.800 0.026 0.000 2.325 3 Q HA 0.129 4.482 4.340 0.022 0.000 0.262 3 Q C -0.481 175.542 176.000 0.039 0.000 0.968 3 Q CA -0.653 55.166 55.803 0.028 0.000 0.877 3 Q CB 0.845 29.599 28.738 0.027 0.000 1.253 3 Q HN -0.168 8.119 8.270 0.028 0.000 0.448 4 E N 1.764 121.985 120.200 0.035 0.000 2.077 4 E HA -0.268 4.116 4.350 0.057 0.000 0.193 4 E C 0.079 176.706 176.600 0.045 0.000 0.989 4 E CA 1.509 57.935 56.400 0.044 0.000 0.800 4 E CB 0.416 30.135 29.700 0.032 0.000 0.746 4 E HN 0.331 8.707 8.360 0.027 0.000 0.452 5 L N -0.710 120.530 121.223 0.028 0.000 2.307 5 L HA 0.272 4.816 4.340 0.023 -0.190 0.284 5 L C -1.211 175.672 176.870 0.023 0.000 1.023 5 L CA -1.101 53.750 54.840 0.019 0.000 0.810 5 L CB 1.980 44.039 42.059 -0.000 0.000 1.231 5 L HN -0.598 7.645 8.230 0.022 0.000 0.423 6 S N 3.685 119.403 115.700 0.030 0.000 2.579 6 S HA 0.240 4.716 4.470 0.008 0.000 0.272 6 S C 0.382 174.974 174.600 -0.013 0.000 1.141 6 S CA -1.481 56.735 58.200 0.027 0.000 0.843 6 S CB 3.164 66.417 63.200 0.088 0.000 1.122 6 S HN -0.298 8.174 8.310 0.034 -0.141 0.468 7 Q N 2.333 122.076 119.800 -0.094 0.000 2.170 7 Q HA -0.354 3.919 4.340 -0.113 0.000 0.203 7 Q C 1.978 177.845 176.000 -0.221 0.000 0.976 7 Q CA 4.070 59.763 55.803 -0.184 0.000 0.858 7 Q CB -0.014 28.549 28.738 -0.292 0.000 0.907 7 Q HN 0.691 8.904 8.270 -0.094 0.000 0.433 8 H N -0.955 118.063 119.070 -0.087 0.000 2.389 8 H HA -0.207 4.213 4.556 -0.226 0.000 0.299 8 H C 2.508 177.806 175.328 -0.050 0.000 1.081 8 H CA 3.406 59.369 56.048 -0.142 0.000 1.345 8 H CB -0.214 29.448 29.762 -0.167 0.000 1.393 8 H HN -0.336 7.838 8.280 -0.138 0.024 0.520 9 E N -0.427 119.853 120.200 0.133 0.000 2.077 9 E HA -0.403 4.100 4.350 0.254 0.000 0.193 9 E C 2.420 179.077 176.600 0.095 0.000 0.989 9 E CA 3.472 59.971 56.400 0.165 0.000 0.800 9 E CB -0.338 29.451 29.700 0.149 0.000 0.746 9 E HN -0.419 7.928 8.360 0.126 0.089 0.452 10 R N -1.267 119.252 120.500 0.032 0.000 2.096 10 R HA -0.311 4.013 4.340 -0.027 0.000 0.235 10 R C 2.397 178.706 176.300 0.015 0.000 1.127 10 R CA 3.187 59.286 56.100 -0.001 0.000 0.968 10 R CB -0.094 30.194 30.300 -0.019 0.000 0.861 10 R HN -0.658 7.623 8.270 0.018 0.000 0.440 11 Y N 0.998 121.236 120.300 -0.103 0.000 2.128 11 Y HA -0.360 4.130 4.550 -0.100 0.000 0.284 11 Y C 1.591 177.457 175.900 -0.056 0.000 1.154 11 Y CA 3.254 61.279 58.100 -0.125 0.000 1.149 11 Y CB -0.123 38.186 38.460 -0.251 0.000 0.976 11 Y HN -0.516 7.730 8.280 0.103 0.096 0.505 12 V N -1.295 118.628 119.914 0.016 0.000 2.295 12 V HA -0.548 3.638 4.120 0.110 0.000 0.246 12 V C 2.136 178.263 176.094 0.056 0.000 1.049 12 V CA 4.538 66.898 62.300 0.101 0.000 1.024 12 V CB -0.642 31.359 31.823 0.296 0.000 0.648 12 V HN -0.524 7.727 8.190 0.101 0.000 0.447 13 E N -1.185 119.047 120.200 0.054 0.000 2.114 13 E HA -0.463 3.922 4.350 0.058 0.000 0.199 13 E C 2.735 179.309 176.600 -0.043 0.000 1.008 13 E CA 3.554 59.960 56.400 0.009 0.000 0.810 13 E CB -0.773 28.897 29.700 -0.050 0.000 0.739 13 E HN -0.431 7.971 8.360 0.071 0.000 0.456 14 Q N -1.423 118.311 119.800 -0.110 0.000 2.084 14 Q HA -0.260 4.026 4.340 -0.091 0.000 0.202 14 Q C 2.592 178.512 176.000 -0.134 0.000 0.978 14 Q CA 3.204 58.923 55.803 -0.139 0.000 0.844 14 Q CB -0.159 28.451 28.738 -0.213 0.000 0.898 14 Q HN -0.536 7.558 8.270 -0.132 0.097 0.426 15 L N -0.882 120.235 121.223 -0.176 0.000 2.046 15 L HA -0.382 3.904 4.340 -0.090 0.000 0.208 15 L C 2.032 178.894 176.870 -0.013 0.000 1.077 15 L CA 2.891 57.680 54.840 -0.085 0.000 0.747 15 L CB -0.749 41.299 42.059 -0.017 0.000 0.896 15 L HN -0.779 7.216 8.230 -0.253 0.084 0.432 16 K N -0.619 119.786 120.400 0.009 0.000 2.044 16 K HA -0.479 3.850 4.320 0.014 0.000 0.210 16 K C 2.665 179.262 176.600 -0.005 0.000 1.049 16 K CA 3.621 59.919 56.287 0.018 0.000 0.927 16 K CB -0.219 32.312 32.500 0.052 0.000 0.713 16 K HN 0.298 8.379 8.250 0.014 0.178 0.443 17 Q N -1.635 118.157 119.800 -0.013 0.000 2.049 17 Q HA -0.344 3.989 4.340 -0.011 0.000 0.198 17 Q C 2.428 178.420 176.000 -0.014 0.000 0.971 17 Q CA 2.941 58.735 55.803 -0.015 0.000 0.833 17 Q CB -0.023 28.703 28.738 -0.021 0.000 0.896 17 Q HN -0.642 7.616 8.270 -0.020 0.000 0.434 18 A N 0.463 123.271 122.820 -0.020 0.000 1.865 18 A HA -0.258 4.056 4.320 -0.010 0.000 0.217 18 A C 1.998 179.582 177.584 0.000 0.000 1.191 18 A CA 2.886 54.916 52.037 -0.012 0.000 0.623 18 A CB -0.339 18.649 19.000 -0.020 0.000 0.826 18 A HN -0.088 8.043 8.150 -0.032 0.000 0.444 19 L N -3.467 117.759 121.223 0.005 0.000 2.141 19 L HA -0.296 4.058 4.340 0.024 0.000 0.209 19 L C 2.390 179.264 176.870 0.008 0.000 1.094 19 L CA 2.545 57.395 54.840 0.016 0.000 0.763 19 L CB -0.822 41.251 42.059 0.023 0.000 0.908 19 L HN 0.284 8.403 8.230 -0.000 0.112 0.437 20 K N -0.814 119.583 120.400 -0.004 0.000 2.103 20 K HA -0.215 4.356 4.320 -0.010 -0.257 0.207 20 K C 2.902 179.505 176.600 0.006 0.000 1.048 20 K CA 3.113 59.397 56.287 -0.005 0.000 0.930 20 K CB -0.176 32.318 32.500 -0.010 0.000 0.716 20 K HN -0.507 7.625 8.250 -0.007 0.114 0.444 21 T N -2.469 112.087 114.554 0.004 0.000 3.051 21 T HA -0.192 4.161 4.350 0.006 0.000 0.269 21 T C 0.970 175.676 174.700 0.009 0.000 1.127 21 T CA 2.765 64.868 62.100 0.006 0.000 1.107 21 T CB -0.355 68.515 68.868 0.003 0.000 0.898 21 T HN -0.439 7.793 8.240 0.001 0.009 0.517 22 R N -0.379 120.129 120.500 0.013 0.000 2.300 22 R HA 0.105 4.450 4.340 0.009 0.000 0.199 22 R C 0.265 176.579 176.300 0.023 0.000 0.920 22 R CA -0.492 55.617 56.100 0.015 0.000 1.046 22 R CB 0.601 30.910 30.300 0.016 0.000 0.984 22 R HN -0.491 7.583 8.270 0.014 0.204 0.493 23 G N -1.352 107.467 108.800 0.033 0.000 2.141 23 G HA2 -0.286 3.701 3.960 0.045 0.000 0.164 23 G HA3 -0.286 3.701 3.960 0.045 0.000 0.164 23 G C -1.109 173.850 174.900 0.098 0.000 1.009 23 G CA -0.367 44.764 45.100 0.051 0.000 0.677 23 G HN -0.318 7.809 8.290 0.027 0.180 0.508 24 V N 1.438 121.400 119.914 0.080 0.000 2.427 24 V HA 0.009 4.313 4.120 0.305 0.000 0.286 24 V C -1.158 174.902 176.094 -0.056 0.000 1.034 24 V CA -0.555 61.801 62.300 0.094 0.000 0.893 24 V CB 1.422 33.266 31.823 0.035 0.000 0.982 24 V HN -0.697 7.519 8.190 0.044 0.000 0.452 25 K N 8.251 128.548 120.400 -0.170 0.000 2.530 25 K HA 0.230 4.464 4.320 -0.144 0.000 0.230 25 K C -2.238 174.010 176.600 -0.587 0.000 1.002 25 K CA -0.736 55.423 56.287 -0.214 0.000 1.014 25 K CB 0.141 32.664 32.500 0.038 0.000 1.286 25 K HN 0.421 8.647 8.250 -0.040 0.000 0.480 26 V N 1.081 120.706 119.914 -0.481 0.000 3.078 26 V HA 0.055 3.939 4.120 -0.395 0.000 0.311 26 V C -0.889 175.120 176.094 -0.141 0.000 1.138 26 V CA -2.245 59.807 62.300 -0.414 0.000 1.007 26 V CB 3.538 35.054 31.823 -0.511 0.000 1.045 26 V HN 0.093 8.094 8.190 -0.315 0.000 0.432 27 K N 2.422 122.783 120.400 -0.065 0.000 2.154 27 K HA 0.230 4.573 4.320 0.038 0.000 0.264 27 K C 0.790 177.417 176.600 0.045 0.000 1.008 27 K CA -0.749 55.546 56.287 0.012 0.000 0.937 27 K CB 1.032 33.541 32.500 0.015 0.000 1.002 27 K HN 0.209 8.416 8.250 -0.072 0.000 0.469 28 Y N 3.771 124.088 120.300 0.029 0.000 2.128 28 Y HA -0.466 4.118 4.550 0.056 0.000 0.284 28 Y C 0.934 176.891 175.900 0.094 0.000 1.154 28 Y CA 3.302 61.435 58.100 0.055 0.000 1.149 28 Y CB -0.759 37.727 38.460 0.043 0.000 0.976 28 Y HN 0.515 8.942 8.280 0.246 0.000 0.505 29 A N -1.703 120.572 122.820 -0.908 0.000 1.933 29 A HA -0.284 3.208 4.320 -1.379 0.000 0.218 29 A C 1.790 179.200 177.584 -0.290 0.000 1.175 29 A CA 3.336 54.862 52.037 -0.852 0.000 0.628 29 A CB -1.634 17.116 19.000 -0.416 0.000 0.814 29 A HN 0.382 8.291 8.150 -0.401 0.000 0.444 30 D N -0.666 119.661 120.400 -0.123 0.000 2.104 30 D HA -0.290 4.367 4.640 0.028 0.000 0.194 30 D C 2.510 178.871 176.300 0.102 0.000 0.994 30 D CA 3.628 57.635 54.000 0.011 0.000 0.830 30 D CB -0.490 40.324 40.800 0.024 0.000 0.959 30 D HN 0.093 8.291 8.370 -0.122 0.098 0.452 31 L N -1.472 119.815 121.223 0.106 0.000 2.093 31 L HA -0.297 4.187 4.340 0.241 0.000 0.208 31 L C 2.166 179.294 176.870 0.429 0.000 1.085 31 L CA 2.764 57.761 54.840 0.262 0.000 0.755 31 L CB -0.098 42.132 42.059 0.286 0.000 0.904 31 L HN -0.649 7.607 8.230 0.042 0.000 0.435 32 L N -0.231 121.134 121.223 0.236 0.000 2.046 32 L HA -0.352 4.243 4.340 0.426 0.000 0.208 32 L C 1.446 178.482 176.870 0.277 0.000 1.077 32 L CA 3.457 58.450 54.840 0.255 0.000 0.747 32 L CB -0.445 41.606 42.059 -0.013 0.000 0.896 32 L HN -0.225 7.948 8.230 0.031 0.075 0.432 33 K N -1.269 119.238 120.400 0.179 0.000 2.057 33 K HA -0.412 4.005 4.320 0.162 0.000 0.207 33 K C 2.525 179.299 176.600 0.291 0.000 1.049 33 K CA 3.465 59.863 56.287 0.186 0.000 0.931 33 K CB -0.322 32.246 32.500 0.113 0.000 0.714 33 K HN 0.200 8.400 8.250 0.090 0.105 0.440 34 F N 1.195 121.266 119.950 0.201 0.000 2.102 34 F HA -0.379 4.234 4.527 0.143 0.000 0.298 34 F C 1.590 177.662 175.800 0.453 0.000 1.105 34 F CA 3.529 61.653 58.000 0.206 0.000 1.239 34 F CB 0.049 39.049 39.000 -0.001 0.000 0.991 34 F HN -0.470 8.003 8.300 0.413 0.075 0.474 35 F N -2.093 118.317 119.950 0.766 0.000 2.161 35 F HA -0.472 4.349 4.527 0.490 0.000 0.300 35 F C 2.252 178.186 175.800 0.223 0.000 1.089 35 F CA 4.089 62.352 58.000 0.438 0.000 1.282 35 F CB -0.331 38.764 39.000 0.158 0.000 1.010 35 F HN 0.027 8.800 8.300 0.789 0.000 0.485 36 D N -1.146 119.478 120.400 0.372 0.000 2.224 36 D HA -0.261 4.431 4.640 0.088 0.000 0.205 36 D C 1.980 178.369 176.300 0.148 0.000 0.965 36 D CA 2.134 56.239 54.000 0.175 0.000 0.852 36 D CB -0.179 40.696 40.800 0.124 0.000 0.947 36 D HN -0.391 8.137 8.370 0.414 0.090 0.494 37 F N 2.202 122.196 119.950 0.073 0.000 2.075 37 F HA -0.371 4.129 4.527 -0.046 0.000 0.297 37 F C 1.362 177.165 175.800 0.006 0.000 1.113 37 F CA 3.395 61.372 58.000 -0.038 0.000 1.218 37 F CB 0.251 39.098 39.000 -0.255 0.000 0.984 37 F HN -0.091 8.311 8.300 0.404 0.140 0.472 38 V N 0.451 120.616 119.914 0.418 0.000 2.427 38 V HA -0.456 3.837 4.120 0.288 0.000 0.248 38 V C 1.581 177.699 176.094 0.040 0.000 1.051 38 V CA 3.132 65.627 62.300 0.325 0.000 1.048 38 V CB -0.219 31.975 31.823 0.618 0.000 0.666 38 V HN -0.366 8.189 8.190 0.607 0.000 0.456 39 K N -1.138 119.280 120.400 0.031 0.000 2.147 39 K HA -0.286 4.134 4.320 -0.124 -0.175 0.205 39 K C 1.967 178.462 176.600 -0.174 0.000 1.049 39 K CA 3.000 59.231 56.287 -0.093 0.000 0.936 39 K CB -0.487 31.961 32.500 -0.087 0.000 0.722 39 K HN -0.639 7.691 8.250 0.133 0.000 0.446 40 D N -1.895 118.395 120.400 -0.182 0.000 2.103 40 D HA -0.130 4.400 4.640 -0.184 0.000 0.199 40 D C 1.856 177.986 176.300 -0.284 0.000 0.978 40 D CA 2.843 56.706 54.000 -0.229 0.000 0.829 40 D CB 0.142 40.785 40.800 -0.262 0.000 0.981 40 D HN -0.151 8.010 8.370 -0.145 0.122 0.464 41 T N -4.304 110.047 114.554 -0.338 0.000 3.044 41 T HA 0.021 4.203 4.350 -0.279 0.000 0.250 41 T C 0.368 174.869 174.700 -0.332 0.000 1.081 41 T CA 0.261 62.185 62.100 -0.292 0.000 1.040 41 T CB 1.576 70.286 68.868 -0.264 0.000 0.962 41 T HN -0.496 7.522 8.240 -0.371 0.000 0.506 42 C N 3.684 122.727 119.300 -0.429 0.000 3.123 42 C HA 0.407 3.952 4.460 -1.526 0.000 0.284 42 C C -1.548 172.951 174.990 -0.817 0.000 1.076 42 C CA -2.797 55.696 59.018 -0.875 0.000 1.416 42 C CB 2.262 29.790 27.740 -0.352 0.000 1.841 42 C HN 0.325 8.221 8.230 -0.317 0.143 0.501 43 P HA 0.032 4.380 4.420 -0.255 -0.081 0.242 43 P C -1.748 175.460 177.300 -0.153 0.000 1.197 43 P CA 0.463 63.338 63.100 -0.374 0.000 0.765 43 P CB -0.076 31.465 31.700 -0.265 0.000 0.936 44 W N -2.474 118.883 121.300 0.095 0.000 2.497 44 W HA 0.172 4.894 4.660 0.103 0.000 0.359 44 W C -2.065 174.574 176.519 0.200 0.000 1.131 44 W CA -1.716 55.696 57.345 0.110 0.000 1.280 44 W CB 0.915 30.413 29.460 0.063 0.000 1.319 44 W HN -0.838 6.491 8.180 -1.278 0.085 0.626 45 F N 0.692 120.827 119.950 0.308 0.000 2.708 45 F HA 0.356 5.026 4.527 0.238 0.000 0.344 45 F C -1.958 173.927 175.800 0.142 0.000 1.447 45 F CA -2.704 55.409 58.000 0.188 0.000 1.140 45 F CB 1.587 40.620 39.000 0.055 0.000 1.657 45 F HN -0.052 8.533 8.300 0.473 0.000 0.598 46 P HA -0.002 4.439 4.420 0.034 0.000 0.265 46 P C -2.146 175.124 177.300 -0.051 0.000 1.187 46 P CA 0.014 63.103 63.100 -0.018 0.000 0.766 46 P CB 0.622 32.271 31.700 -0.084 0.000 0.820 47 Q N 0.039 119.849 119.800 0.017 0.000 2.375 47 Q HA 0.185 4.770 4.340 0.021 -0.233 0.271 47 Q C -0.764 175.252 176.000 0.026 0.000 1.074 47 Q CA -0.977 54.850 55.803 0.039 0.000 0.808 47 Q CB 3.381 32.178 28.738 0.098 0.000 1.327 47 Q HN 0.130 8.417 8.270 0.028 0.000 0.441 48 E N 2.556 122.774 120.200 0.030 0.000 2.445 48 E HA 0.243 4.606 4.350 0.022 0.000 0.273 48 E C 0.024 176.647 176.600 0.039 0.000 0.961 48 E CA -1.072 55.343 56.400 0.026 0.000 0.807 48 E CB 2.149 31.857 29.700 0.013 0.000 1.362 48 E HN 0.426 8.809 8.360 0.039 0.000 0.453 49 G N -0.702 108.118 108.800 0.032 0.000 2.442 49 G HA2 -0.150 3.833 3.960 0.039 0.000 0.219 49 G HA3 -0.150 3.827 3.960 0.028 0.000 0.219 49 G C 0.183 175.108 174.900 0.042 0.000 1.141 49 G CA 0.836 45.957 45.100 0.035 0.000 0.763 49 G HN 0.274 8.579 8.290 0.024 0.000 0.554 50 T N -2.524 112.054 114.554 0.041 0.000 2.788 50 T HA -0.104 4.273 4.350 0.045 0.000 0.287 50 T C 0.147 174.889 174.700 0.071 0.000 1.007 50 T CA -1.143 60.986 62.100 0.049 0.000 1.005 50 T CB 1.451 70.346 68.868 0.044 0.000 1.012 50 T HN -0.867 7.381 8.240 0.034 0.012 0.530 51 I N 0.918 121.541 120.570 0.088 0.000 3.247 51 I HA -0.276 3.973 4.170 0.132 0.000 0.309 51 I C 1.324 177.521 176.117 0.134 0.000 1.246 51 I CA 1.517 62.896 61.300 0.132 0.000 1.384 51 I CB -0.427 37.678 38.000 0.175 0.000 1.401 51 I HN 0.289 8.544 8.210 0.075 0.000 0.520 52 D N 8.224 128.704 120.400 0.133 0.000 2.117 52 D HA -0.266 4.401 4.640 0.046 0.000 0.198 52 D C 1.876 178.235 176.300 0.099 0.000 0.982 52 D CA 2.913 56.972 54.000 0.098 0.000 0.828 52 D CB 0.071 40.955 40.800 0.140 0.000 0.967 52 D HN 0.393 8.850 8.370 0.145 0.000 0.464 53 I N -0.725 119.978 120.570 0.222 0.000 2.657 53 I HA -0.466 3.957 4.170 0.422 0.000 0.261 53 I C 1.097 177.237 176.117 0.039 0.000 1.212 53 I CA 1.987 63.450 61.300 0.273 0.000 1.453 53 I CB -0.426 37.782 38.000 0.346 0.000 1.092 53 I HN -0.145 8.216 8.210 0.250 0.000 0.452 54 K N 0.205 120.663 120.400 0.096 0.000 2.032 54 K HA -0.395 3.883 4.320 -0.070 0.000 0.209 54 K C 2.091 178.608 176.600 -0.138 0.000 1.048 54 K CA 3.695 60.002 56.287 0.032 0.000 0.927 54 K CB -0.409 32.222 32.500 0.218 0.000 0.712 54 K HN -0.497 7.679 8.250 0.173 0.178 0.441 55 R N -2.417 118.039 120.500 -0.073 0.000 2.120 55 R HA -0.306 3.988 4.340 -0.078 0.000 0.234 55 R C 1.942 178.202 176.300 -0.068 0.000 1.123 55 R CA 3.298 59.343 56.100 -0.091 0.000 0.975 55 R CB -0.290 29.943 30.300 -0.111 0.000 0.866 55 R HN -0.535 7.713 8.270 -0.036 0.000 0.446 56 W N 0.463 121.575 121.300 -0.313 0.000 2.354 56 W HA -0.270 4.289 4.660 -0.169 0.000 0.315 56 W C 1.357 177.790 176.519 -0.144 0.000 1.206 56 W CA 2.576 59.795 57.345 -0.209 0.000 1.290 56 W CB -0.547 28.858 29.460 -0.093 0.000 1.152 56 W HN -0.740 7.309 8.180 -0.010 0.125 0.489 57 R N -1.790 118.351 120.500 -0.599 0.000 2.148 57 R HA -0.404 3.488 4.340 -0.746 0.000 0.223 57 R C 2.209 178.236 176.300 -0.456 0.000 1.088 57 R CA 3.554 59.168 56.100 -0.811 0.000 0.985 57 R CB -0.492 28.968 30.300 -1.400 0.000 0.880 57 R HN -0.120 7.818 8.270 -0.553 0.000 0.451 58 R N 0.570 120.844 120.500 -0.376 0.000 2.096 58 R HA -0.339 3.874 4.340 -0.210 0.000 0.240 58 R C 2.059 178.220 176.300 -0.233 0.000 1.139 58 R CA 3.628 59.590 56.100 -0.231 0.000 0.952 58 R CB -0.275 29.940 30.300 -0.141 0.000 0.854 58 R HN 0.067 7.998 8.270 -0.387 0.107 0.436 59 V N -2.130 117.650 119.914 -0.223 0.000 2.358 59 V HA -0.328 3.403 4.120 -0.647 0.000 0.246 59 V C 1.530 177.328 176.094 -0.493 0.000 1.047 59 V CA 4.020 66.066 62.300 -0.423 0.000 1.035 59 V CB -0.493 31.229 31.823 -0.169 0.000 0.658 59 V HN -0.673 7.437 8.190 -0.132 0.000 0.452 60 G N -0.385 108.279 108.800 -0.225 0.000 2.433 60 G HA2 -0.381 3.299 3.960 -0.467 0.000 0.216 60 G HA3 -0.381 3.363 3.960 -0.360 0.000 0.216 60 G C 1.001 175.708 174.900 -0.322 0.000 1.186 60 G CA 2.281 47.159 45.100 -0.370 0.000 0.779 60 G HN -0.498 7.650 8.290 -0.116 0.072 0.543 61 D N 3.628 123.921 120.400 -0.179 0.000 2.133 61 D HA -0.159 4.599 4.640 -0.062 -0.155 0.195 61 D C 2.474 178.726 176.300 -0.080 0.000 0.997 61 D CA 3.314 57.258 54.000 -0.093 0.000 0.840 61 D CB -0.412 40.373 40.800 -0.026 0.000 0.947 61 D HN 0.630 8.774 8.370 -0.173 0.123 0.452 62 C N -0.271 118.952 119.300 -0.128 0.000 2.496 62 C HA -0.451 4.058 4.460 0.082 0.000 0.281 62 C C 1.940 177.102 174.990 0.286 0.000 1.250 62 C CA 5.265 64.292 59.018 0.015 0.000 1.717 62 C CB -0.002 27.660 27.740 -0.130 0.000 2.082 62 C HN -0.551 7.532 8.230 -0.232 0.009 0.472 63 F N -1.791 118.200 119.950 0.069 0.000 2.269 63 F HA -0.310 4.304 4.527 0.145 0.000 0.301 63 F C 2.305 178.073 175.800 -0.053 0.000 1.082 63 F CA 0.060 58.077 58.000 0.028 0.000 1.360 63 F CB -1.482 37.504 39.000 -0.023 0.000 1.041 63 F HN -0.287 7.798 8.300 -0.358 0.000 0.512 64 Q N 0.642 120.428 119.800 -0.024 0.000 2.124 64 Q HA -0.459 3.783 4.340 -0.162 0.000 0.202 64 Q C 1.857 177.888 176.000 0.051 0.000 0.977 64 Q CA 3.838 59.574 55.803 -0.112 0.000 0.850 64 Q CB -0.297 28.300 28.738 -0.235 0.000 0.901 64 Q HN 0.815 8.894 8.270 -0.091 0.136 0.429 65 D N -0.008 120.418 120.400 0.043 0.000 2.104 65 D HA -0.253 4.354 4.640 -0.054 0.000 0.194 65 D C 2.211 178.485 176.300 -0.043 0.000 0.994 65 D CA 3.108 57.076 54.000 -0.054 0.000 0.830 65 D CB -0.284 40.411 40.800 -0.176 0.000 0.959 65 D HN -0.563 7.733 8.370 0.054 0.107 0.452 66 Y N -0.650 119.736 120.300 0.143 0.000 2.200 66 Y HA -0.268 4.391 4.550 0.182 0.000 0.290 66 Y C 2.884 178.894 175.900 0.182 0.000 1.137 66 Y CA 3.417 61.596 58.100 0.132 0.000 1.163 66 Y CB -0.015 38.446 38.460 0.001 0.000 0.988 66 Y HN -0.853 7.642 8.280 0.359 0.000 0.518 67 Y N -1.215 119.154 120.300 0.115 0.000 2.224 67 Y HA -0.485 4.093 4.550 0.046 0.000 0.289 67 Y C 2.272 178.256 175.900 0.139 0.000 1.146 67 Y CA 3.209 61.367 58.100 0.096 0.000 1.182 67 Y CB -0.963 37.566 38.460 0.115 0.000 0.983 67 Y HN 0.546 9.064 8.280 0.580 0.110 0.524 68 N N -1.571 117.277 118.700 0.247 0.000 2.120 68 N HA -0.334 4.483 4.740 0.129 0.000 0.188 68 N C 1.706 177.304 175.510 0.146 0.000 1.024 68 N CA 2.922 56.059 53.050 0.144 0.000 0.852 68 N CB 0.418 38.949 38.487 0.073 0.000 1.003 68 N HN 0.298 8.696 8.380 0.237 0.125 0.424 69 T N -1.180 113.488 114.554 0.189 0.000 2.777 69 T HA -0.276 4.133 4.350 0.099 0.000 0.266 69 T C 1.611 176.453 174.700 0.236 0.000 1.040 69 T CA 2.647 64.858 62.100 0.185 0.000 1.141 69 T CB 0.163 69.150 68.868 0.199 0.000 0.868 69 T HN -0.647 7.712 8.240 0.199 0.000 0.444 70 F N 1.609 121.581 119.950 0.036 0.000 2.134 70 F HA -0.362 4.165 4.527 -0.001 0.000 0.299 70 F C 1.034 176.813 175.800 -0.035 0.000 1.097 70 F CA 1.651 59.645 58.000 -0.010 0.000 1.264 70 F CB 0.457 39.417 39.000 -0.066 0.000 1.001 70 F HN 0.143 8.734 8.300 0.661 0.106 0.479 71 G N -4.204 104.694 108.800 0.163 0.000 3.709 71 G HA2 -0.181 3.816 3.960 0.061 0.000 0.196 71 G HA3 -0.181 3.808 3.960 0.048 0.000 0.196 71 G C -2.688 172.252 174.900 0.066 0.000 1.177 71 G CA -0.123 45.022 45.100 0.075 0.000 0.906 71 G HN -0.204 8.107 8.290 0.208 0.104 0.416 72 P HA -0.055 4.395 4.420 0.050 0.000 0.247 72 P C -0.890 176.491 177.300 0.135 0.000 1.147 72 P CA 0.265 63.398 63.100 0.054 0.000 0.964 72 P CB -0.664 30.983 31.700 -0.088 0.000 0.944 73 E N 2.572 122.830 120.200 0.097 0.000 2.479 73 E HA -0.181 4.218 4.350 0.082 0.000 0.193 73 E C -0.157 176.486 176.600 0.071 0.000 1.049 73 E CA -0.338 56.110 56.400 0.080 0.000 0.870 73 E CB -0.430 29.306 29.700 0.060 0.000 0.944 73 E HN -0.183 8.223 8.360 0.077 0.000 0.492 74 K N -1.296 119.167 120.400 0.104 0.000 2.148 74 K HA -0.310 4.061 4.320 0.085 0.000 0.213 74 K C -0.521 176.092 176.600 0.021 0.000 1.050 74 K CA 2.207 58.552 56.287 0.097 0.000 0.932 74 K CB -0.008 32.607 32.500 0.191 0.000 0.717 74 K HN 0.064 8.317 8.250 0.135 0.078 0.462 75 V N -8.323 111.541 119.914 -0.083 0.000 2.250 75 V HA 0.471 4.532 4.120 -0.098 0.000 0.268 75 V C -2.707 173.333 176.094 -0.088 0.000 1.043 75 V CA -3.797 58.371 62.300 -0.220 0.000 0.814 75 V CB -0.073 31.258 31.823 -0.819 0.000 1.072 75 V HN -0.385 7.766 8.190 -0.046 0.012 0.451 76 P HA -0.001 4.443 4.420 0.041 0.000 0.267 76 P C 0.543 177.888 177.300 0.074 0.000 1.200 76 P CA -0.622 62.512 63.100 0.057 0.000 0.772 76 P CB 0.821 32.575 31.700 0.091 0.000 0.855 77 V N 3.477 123.423 119.914 0.053 0.000 2.594 77 V HA -0.330 4.070 4.120 0.062 -0.244 0.253 77 V C 1.557 177.710 176.094 0.098 0.000 1.069 77 V CA 2.560 64.895 62.300 0.058 0.000 1.082 77 V CB -0.397 31.433 31.823 0.011 0.000 0.680 77 V HN 0.480 8.694 8.190 0.040 0.000 0.469 78 T N -3.174 111.434 114.554 0.090 0.000 2.896 78 T HA -0.337 3.982 4.350 -0.052 0.000 0.270 78 T C 1.420 176.188 174.700 0.113 0.000 1.104 78 T CA 3.340 65.472 62.100 0.052 0.000 1.115 78 T CB -0.797 68.170 68.868 0.165 0.000 0.843 78 T HN -0.001 8.261 8.240 0.088 0.031 0.523 79 A N 1.292 124.238 122.820 0.210 0.000 1.933 79 A HA -0.265 4.242 4.320 0.311 0.000 0.218 79 A C 1.659 179.320 177.584 0.128 0.000 1.175 79 A CA 2.707 54.856 52.037 0.187 0.000 0.628 79 A CB -0.974 18.096 19.000 0.116 0.000 0.814 79 A HN -0.324 7.747 8.150 0.185 0.189 0.444 80 F N -0.580 119.386 119.950 0.026 0.000 2.134 80 F HA -0.430 4.226 4.527 0.215 0.000 0.299 80 F C 1.479 177.321 175.800 0.071 0.000 1.097 80 F CA 3.314 61.378 58.000 0.106 0.000 1.264 80 F CB 0.256 39.298 39.000 0.070 0.000 1.001 80 F HN 0.305 8.662 8.300 0.288 0.116 0.479 81 S N -0.262 115.525 115.700 0.145 0.000 2.348 81 S HA -0.405 4.098 4.470 0.055 0.000 0.221 81 S C 2.467 176.939 174.600 -0.213 0.000 1.033 81 S CA 3.860 62.003 58.200 -0.094 0.000 1.010 81 S CB -0.111 62.898 63.200 -0.319 0.000 0.891 81 S HN -0.387 8.017 8.310 0.156 0.000 0.442 82 Y N -0.816 119.492 120.300 0.014 0.000 2.274 82 Y HA -0.207 4.332 4.550 -0.018 0.000 0.290 82 Y C 2.231 178.116 175.900 -0.026 0.000 1.145 82 Y CA 2.361 60.453 58.100 -0.014 0.000 1.203 82 Y CB -0.841 37.612 38.460 -0.011 0.000 0.984 82 Y HN -0.612 7.407 8.280 -0.436 0.000 0.533 83 W N -0.712 120.484 121.300 -0.172 0.000 2.374 83 W HA -0.396 4.126 4.660 -0.229 0.000 0.288 83 W C 1.142 177.482 176.519 -0.298 0.000 1.218 83 W CA 1.917 59.081 57.345 -0.300 0.000 1.245 83 W CB -0.330 28.838 29.460 -0.487 0.000 1.126 83 W HN 0.214 8.352 8.180 0.125 0.116 0.545 84 N N -0.631 117.788 118.700 -0.468 0.000 2.104 84 N HA -0.317 3.930 4.740 -0.823 0.000 0.190 84 N C 2.152 177.465 175.510 -0.328 0.000 1.024 84 N CA 3.291 56.017 53.050 -0.539 0.000 0.853 84 N CB -0.634 37.646 38.487 -0.345 0.000 1.008 84 N HN -0.523 7.519 8.380 -0.350 0.128 0.424 85 L N -1.707 119.421 121.223 -0.158 0.000 2.046 85 L HA -0.251 4.038 4.340 -0.085 0.000 0.208 85 L C 2.453 179.278 176.870 -0.074 0.000 1.077 85 L CA 2.870 57.665 54.840 -0.075 0.000 0.747 85 L CB -0.793 41.276 42.059 0.017 0.000 0.896 85 L HN -0.684 7.389 8.230 -0.108 0.092 0.432 86 I N -0.713 119.826 120.570 -0.052 0.000 2.226 86 I HA -0.656 3.536 4.170 0.038 0.000 0.245 86 I C 1.607 177.685 176.117 -0.065 0.000 1.100 86 I CA 4.336 65.644 61.300 0.013 0.000 1.374 86 I CB -0.470 37.635 38.000 0.174 0.000 1.057 86 I HN -0.614 7.484 8.210 -0.037 0.090 0.413 87 K N -0.476 119.759 120.400 -0.275 0.000 2.059 87 K HA -0.468 3.735 4.320 -0.195 0.000 0.212 87 K C 2.512 179.018 176.600 -0.157 0.000 1.050 87 K CA 4.226 60.334 56.287 -0.298 0.000 0.927 87 K CB -0.477 31.687 32.500 -0.560 0.000 0.714 87 K HN 0.055 8.025 8.250 -0.467 0.000 0.447 88 E N -1.695 118.415 120.200 -0.150 0.000 2.106 88 E HA -0.291 4.007 4.350 -0.088 0.000 0.192 88 E C 2.415 178.988 176.600 -0.045 0.000 0.984 88 E CA 2.833 59.179 56.400 -0.090 0.000 0.806 88 E CB -0.032 29.618 29.700 -0.084 0.000 0.750 88 E HN -0.766 7.483 8.360 -0.191 -0.003 0.458 89 L N 0.508 121.713 121.223 -0.029 0.000 2.017 89 L HA -0.287 4.053 4.340 0.000 0.000 0.208 89 L C 1.758 178.639 176.870 0.018 0.000 1.073 89 L CA 3.274 58.115 54.840 0.003 0.000 0.745 89 L CB -0.172 41.900 42.059 0.022 0.000 0.894 89 L HN -0.567 7.521 8.230 -0.043 0.117 0.432 90 I N -1.414 119.174 120.570 0.031 0.000 2.252 90 I HA -0.605 3.601 4.170 0.060 0.000 0.245 90 I C 1.789 177.923 176.117 0.029 0.000 1.102 90 I CA 4.516 65.846 61.300 0.051 0.000 1.385 90 I CB -0.574 37.477 38.000 0.085 0.000 1.064 90 I HN 0.315 8.541 8.210 0.026 0.000 0.414 91 D N 0.240 120.643 120.400 0.004 0.000 2.123 91 D HA -0.302 4.340 4.640 0.004 0.000 0.196 91 D C 1.574 177.873 176.300 -0.001 0.000 0.992 91 D CA 3.075 57.072 54.000 -0.006 0.000 0.833 91 D CB -0.537 40.243 40.800 -0.032 0.000 0.954 91 D HN -0.162 8.202 8.370 -0.010 0.000 0.455 92 K N -2.352 118.046 120.400 -0.004 0.000 2.057 92 K HA -0.250 4.068 4.320 -0.004 0.000 0.207 92 K C 2.719 179.324 176.600 0.008 0.000 1.049 92 K CA 2.599 58.886 56.287 -0.001 0.000 0.931 92 K CB 0.213 32.711 32.500 -0.003 0.000 0.714 92 K HN -0.347 7.898 8.250 -0.009 0.000 0.440 93 K N -0.472 119.938 120.400 0.017 0.000 2.057 93 K HA -0.314 4.019 4.320 0.020 0.000 0.207 93 K C 1.760 178.374 176.600 0.023 0.000 1.049 93 K CA 3.131 59.432 56.287 0.024 0.000 0.931 93 K CB -0.088 32.433 32.500 0.036 0.000 0.714 93 K HN -0.662 7.510 8.250 0.018 0.088 0.440 94 E N -3.996 116.219 120.200 0.024 0.000 2.501 94 E HA -0.255 4.111 4.350 0.028 0.000 0.203 94 E C 0.584 177.193 176.600 0.016 0.000 1.072 94 E CA 1.012 57.426 56.400 0.023 0.000 0.885 94 E CB -0.209 29.505 29.700 0.023 0.000 0.813 94 E HN -0.459 7.837 8.360 0.024 0.079 0.556 95 V N 0.442 120.363 119.914 0.012 0.000 2.495 95 V HA 0.020 4.145 4.120 0.008 0.000 0.298 95 V C -1.436 174.663 176.094 0.009 0.000 1.031 95 V CA -0.955 61.350 62.300 0.008 0.000 0.871 95 V CB 1.619 33.444 31.823 0.004 0.000 0.988 95 V HN -0.467 7.490 8.190 0.013 0.241 0.432 96 N N 4.399 123.104 118.700 0.008 0.000 2.621 96 N HA -0.210 4.534 4.740 0.008 0.000 0.269 96 N C -2.099 173.417 175.510 0.011 0.000 1.154 96 N CA -0.455 52.600 53.050 0.008 0.000 0.696 96 N CB -0.024 38.466 38.487 0.006 0.000 0.878 96 N HN 0.331 8.715 8.380 0.008 0.000 0.550 97 P HA -0.010 4.420 4.420 0.018 0.000 0.266 97 P C -0.948 176.360 177.300 0.013 0.000 1.195 97 P CA 0.320 63.429 63.100 0.015 0.000 0.768 97 P CB 0.482 32.191 31.700 0.015 0.000 0.838 98 Q N 1.418 121.227 119.800 0.015 0.000 2.397 98 Q HA 0.316 4.662 4.340 0.011 0.000 0.275 98 Q C -0.899 175.110 176.000 0.014 0.000 1.090 98 Q CA -0.653 55.158 55.803 0.013 0.000 0.809 98 Q CB 2.542 31.287 28.738 0.012 0.000 1.362 98 Q HN 0.253 8.533 8.270 0.018 0.000 0.431 99 V N 1.396 121.317 119.914 0.012 0.000 2.540 99 V HA 0.217 4.345 4.120 0.014 0.000 0.302 99 V C -0.420 175.680 176.094 0.010 0.000 1.035 99 V CA -0.122 62.185 62.300 0.012 0.000 0.873 99 V CB 0.990 32.819 31.823 0.011 0.000 0.992 99 V HN 0.108 8.304 8.190 0.010 0.000 0.428 100 M N 0.000 119.606 119.600 0.010 0.000 2.572 100 M HA 0.000 4.484 4.480 0.007 0.000 0.227 100 M CA 0.000 55.305 55.300 0.008 0.000 0.988 100 M CB 0.000 32.605 32.600 0.009 0.000 1.302 100 M HN 0.000 8.297 8.290 0.012 0.000 0.411