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 1tns_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELWVSPKEL ANLPGLPKTS AGVIYVAKKQ GWQNRTRAGV KGGKAIEYNA DATA SEQUENCE NSLPVEAKAA LLLRQGEIET SLGYFE 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 4.488 4.480 0.014 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.014 0.000 0.000 2 E N 4.172 124.395 120.200 0.038 0.000 2.259 2 E HA 0.207 4.575 4.350 0.030 0.000 0.281 2 E C -1.478 175.156 176.600 0.056 0.000 1.027 2 E CA -0.320 56.131 56.400 0.085 0.000 0.838 2 E CB 0.969 30.798 29.700 0.214 0.000 1.066 2 E HN 0.081 8.471 8.360 0.050 0.000 0.401 3 L N 1.963 123.157 121.223 -0.049 0.000 2.367 3 L HA 0.267 4.659 4.340 0.087 0.000 0.263 3 L C -2.002 174.816 176.870 -0.086 0.000 1.473 3 L CA 0.440 55.269 54.840 -0.018 0.000 0.807 3 L CB 0.881 42.902 42.059 -0.063 0.000 0.968 3 L HN 0.133 8.205 8.230 -0.264 0.000 0.520 4 W N 1.510 122.817 121.300 0.012 0.000 2.183 4 W HA 0.427 5.262 4.660 0.036 -0.153 0.348 4 W C -0.418 176.122 176.519 0.036 0.000 1.257 4 W CA -0.155 57.205 57.345 0.025 0.000 1.324 4 W CB 1.313 30.779 29.460 0.010 0.000 1.144 4 W HN -0.253 8.256 8.180 0.549 0.000 0.622 5 V N 1.025 121.118 119.914 0.299 0.000 3.078 5 V HA 0.271 4.495 4.120 0.173 0.000 0.311 5 V C -1.268 174.997 176.094 0.285 0.000 1.138 5 V CA -1.864 60.570 62.300 0.223 0.000 1.007 5 V CB 3.745 35.658 31.823 0.150 0.000 1.045 5 V HN 0.813 9.103 8.190 0.364 0.119 0.432 6 S N 2.485 118.320 115.700 0.224 0.000 2.608 6 S HA 0.555 5.139 4.470 0.189 0.000 0.291 6 S C -0.848 173.946 174.600 0.324 0.000 1.146 6 S CA -2.946 55.389 58.200 0.224 0.000 1.043 6 S CB 0.851 64.126 63.200 0.125 0.000 1.037 6 S HN 0.108 8.519 8.310 0.169 0.000 0.520 7 P HA -0.305 4.352 4.420 0.395 0.000 0.216 7 P C 0.643 178.055 177.300 0.187 0.000 1.153 7 P CA 2.121 65.452 63.100 0.386 0.000 0.858 7 P CB 0.029 31.968 31.700 0.399 0.000 0.789 8 K N -5.224 115.264 120.400 0.146 0.000 2.211 8 K HA -0.239 4.131 4.320 0.084 0.000 0.204 8 K C 1.963 178.609 176.600 0.076 0.000 1.047 8 K CA 3.031 59.374 56.287 0.093 0.000 0.935 8 K CB -1.244 31.300 32.500 0.074 0.000 0.728 8 K HN 0.272 8.615 8.250 0.154 0.000 0.452 9 E N -2.468 117.786 120.200 0.089 0.000 2.299 9 E HA -0.081 4.297 4.350 0.046 0.000 0.193 9 E C 0.496 177.121 176.600 0.041 0.000 0.998 9 E CA 0.789 57.226 56.400 0.061 0.000 0.851 9 E CB 0.106 29.848 29.700 0.070 0.000 0.795 9 E HN -0.348 7.927 8.360 0.120 0.157 0.492 10 L N -1.340 119.912 121.223 0.048 0.000 2.341 10 L HA -0.160 4.160 4.340 -0.033 0.000 0.214 10 L C 1.259 178.131 176.870 0.003 0.000 1.115 10 L CA 1.265 56.101 54.840 -0.008 0.000 0.820 10 L CB -0.497 41.527 42.059 -0.058 0.000 0.944 10 L HN -0.299 7.832 8.230 0.090 0.152 0.452 11 A N -3.151 119.687 122.820 0.031 0.000 2.142 11 A HA -0.125 4.330 4.320 0.031 -0.117 0.208 11 A C -0.924 176.670 177.584 0.018 0.000 1.344 11 A CA 1.033 53.088 52.037 0.030 0.000 1.045 11 A CB -1.933 17.093 19.000 0.042 0.000 0.784 11 A HN -0.148 7.897 8.150 0.049 0.134 0.509 12 N N -3.978 114.726 118.700 0.006 0.000 1.952 12 N HA 0.095 4.838 4.740 0.005 0.000 0.228 12 N C -0.308 175.197 175.510 -0.008 0.000 1.398 12 N CA -0.370 52.681 53.050 0.002 0.000 0.817 12 N CB 2.493 40.982 38.487 0.004 0.000 1.101 12 N HN -0.072 8.155 8.380 -0.000 0.154 0.498 13 L N 1.486 122.698 121.223 -0.019 0.000 2.417 13 L HA 0.211 4.534 4.340 -0.028 0.000 0.268 13 L C -0.775 176.082 176.870 -0.022 0.000 1.158 13 L CA -1.709 53.112 54.840 -0.031 0.000 0.819 13 L CB -0.729 41.295 42.059 -0.058 0.000 1.112 13 L HN -0.663 7.555 8.230 -0.021 0.000 0.458 14 P HA -0.096 4.320 4.420 -0.007 0.000 0.210 14 P C 0.583 177.878 177.300 -0.009 0.000 1.189 14 P CA 1.543 64.636 63.100 -0.012 0.000 0.920 14 P CB 0.473 32.165 31.700 -0.013 0.000 0.782 15 G N -2.340 106.451 108.800 -0.016 0.000 2.545 15 G HA2 -0.286 3.675 3.960 0.003 0.000 0.222 15 G HA3 -0.286 3.663 3.960 -0.018 0.000 0.222 15 G C -0.260 174.645 174.900 0.008 0.000 1.126 15 G CA 1.450 46.546 45.100 -0.007 0.000 0.754 15 G HN 0.408 8.684 8.290 -0.024 0.000 0.583 16 L N 0.094 121.314 121.223 -0.005 0.000 2.357 16 L HA 0.340 4.712 4.340 0.054 0.000 0.273 16 L C -1.858 175.025 176.870 0.023 0.000 1.080 16 L CA -3.289 51.562 54.840 0.018 0.000 0.803 16 L CB 0.042 42.090 42.059 -0.018 0.000 1.174 16 L HN -0.607 7.587 8.230 -0.025 0.020 0.443 17 P HA -0.019 4.416 4.420 0.025 0.000 0.273 17 P C -0.505 176.809 177.300 0.023 0.000 1.258 17 P CA -0.456 62.663 63.100 0.032 0.000 0.802 17 P CB 0.669 32.394 31.700 0.042 0.000 1.040 18 K N -3.428 116.983 120.400 0.019 0.000 2.387 18 K HA 0.054 4.427 4.320 0.015 -0.045 0.198 18 K C -1.242 175.371 176.600 0.023 0.000 1.022 18 K CA 0.296 56.593 56.287 0.017 0.000 1.128 18 K CB 0.336 32.842 32.500 0.011 0.000 0.853 18 K HN 0.141 8.401 8.250 0.017 0.000 0.523 19 T N -4.734 109.838 114.554 0.029 0.000 2.879 19 T HA 0.148 4.519 4.350 0.035 0.000 0.290 19 T C 0.786 175.518 174.700 0.054 0.000 0.993 19 T CA -1.768 60.353 62.100 0.036 0.000 0.975 19 T CB 2.663 71.547 68.868 0.026 0.000 0.981 19 T HN -0.850 7.331 8.240 0.031 0.078 0.439 20 S N 8.067 123.807 115.700 0.066 0.000 2.402 20 S HA -0.429 4.101 4.470 0.101 0.000 0.233 20 S C 1.601 176.264 174.600 0.105 0.000 1.030 20 S CA 3.185 61.443 58.200 0.096 0.000 1.003 20 S CB -0.913 62.354 63.200 0.110 0.000 0.813 20 S HN 0.587 8.933 8.310 0.060 0.000 0.477 21 A N 1.397 124.266 122.820 0.082 0.000 1.948 21 A HA -0.203 4.177 4.320 0.099 0.000 0.220 21 A C 2.376 180.024 177.584 0.105 0.000 1.177 21 A CA 2.758 54.845 52.037 0.083 0.000 0.636 21 A CB -1.259 17.768 19.000 0.044 0.000 0.815 21 A HN 0.240 8.403 8.150 0.065 0.026 0.449 22 G N -2.622 106.229 108.800 0.085 0.000 2.408 22 G HA2 -0.177 3.846 3.960 0.105 0.000 0.215 22 G HA3 -0.177 3.825 3.960 0.071 0.000 0.215 22 G C 1.258 176.252 174.900 0.156 0.000 1.156 22 G CA 1.602 46.765 45.100 0.105 0.000 0.793 22 G HN -0.128 8.086 8.290 0.066 0.115 0.535 23 V N 3.462 123.453 119.914 0.129 0.000 2.270 23 V HA -0.465 3.752 4.120 0.163 0.000 0.245 23 V C 1.711 177.878 176.094 0.122 0.000 1.043 23 V CA 4.593 66.973 62.300 0.133 0.000 1.014 23 V CB -0.217 31.660 31.823 0.090 0.000 0.645 23 V HN -0.667 7.498 8.190 0.108 0.089 0.447 24 I N -0.904 119.760 120.570 0.156 0.000 2.208 24 I HA -0.483 3.811 4.170 0.208 0.000 0.245 24 I C 2.233 178.404 176.117 0.091 0.000 1.097 24 I CA 4.042 65.441 61.300 0.166 0.000 1.363 24 I CB -0.138 37.975 38.000 0.189 0.000 1.051 24 I HN 0.238 8.546 8.210 0.163 0.000 0.413 25 Y N 0.102 120.410 120.300 0.013 0.000 2.181 25 Y HA -0.413 4.129 4.550 -0.014 0.000 0.288 25 Y C 2.120 177.986 175.900 -0.057 0.000 1.146 25 Y CA 3.838 61.929 58.100 -0.015 0.000 1.164 25 Y CB 0.180 38.638 38.460 -0.003 0.000 0.982 25 Y HN -0.701 7.734 8.280 0.257 0.000 0.515 26 V N -0.624 119.323 119.914 0.055 0.000 2.871 26 V HA -0.441 3.603 4.120 -0.127 0.000 0.256 26 V C 1.954 177.829 176.094 -0.366 0.000 1.082 26 V CA 2.618 64.865 62.300 -0.088 0.000 1.105 26 V CB -0.688 31.180 31.823 0.073 0.000 0.713 26 V HN 0.023 8.144 8.190 0.192 0.184 0.473 27 A N 0.381 122.963 122.820 -0.397 0.000 1.978 27 A HA -0.314 3.092 4.320 -1.523 0.000 0.220 27 A C 1.071 178.327 177.584 -0.546 0.000 1.170 27 A CA 3.212 54.825 52.037 -0.706 0.000 0.636 27 A CB -0.802 18.062 19.000 -0.226 0.000 0.810 27 A HN 0.575 8.362 8.150 -0.186 0.252 0.448 28 K N -4.110 116.057 120.400 -0.387 0.000 2.217 28 K HA -0.228 3.935 4.320 -0.262 0.000 0.202 28 K C 1.351 177.751 176.600 -0.334 0.000 1.051 28 K CA 2.039 58.130 56.287 -0.327 0.000 0.952 28 K CB -0.185 32.115 32.500 -0.332 0.000 0.736 28 K HN -0.643 7.367 8.250 -0.364 0.022 0.453 29 K N -2.320 117.860 120.400 -0.368 0.000 2.574 29 K HA -0.214 3.974 4.320 -0.220 0.000 0.193 29 K C 0.414 176.854 176.600 -0.266 0.000 1.035 29 K CA 1.623 57.750 56.287 -0.267 0.000 0.982 29 K CB -0.185 32.194 32.500 -0.202 0.000 0.795 29 K HN -0.357 7.497 8.250 -0.413 0.148 0.491 30 Q N -4.282 115.281 119.800 -0.395 0.000 2.166 30 Q HA 0.085 4.294 4.340 -0.219 0.000 0.161 30 Q C -0.079 175.695 176.000 -0.377 0.000 0.624 30 Q CA 0.172 55.746 55.803 -0.382 0.000 0.876 30 Q CB 3.135 31.549 28.738 -0.541 0.000 1.140 30 Q HN -0.590 7.176 8.270 -0.474 0.220 0.347 31 G N 0.220 108.682 108.800 -0.564 0.000 2.356 31 G HA2 -0.285 3.577 3.960 -0.234 0.000 0.233 31 G HA3 -0.285 3.578 3.960 -0.162 0.000 0.233 31 G C -0.795 174.045 174.900 -0.100 0.000 1.105 31 G CA -0.229 44.708 45.100 -0.271 0.000 0.861 31 G HN 0.171 7.839 8.290 -0.918 0.071 0.493 32 W N -2.075 119.290 121.300 0.108 0.000 2.391 32 W HA -0.254 4.445 4.660 0.066 0.000 0.339 32 W C 0.155 176.772 176.519 0.163 0.000 1.252 32 W CA -1.611 55.807 57.345 0.121 0.000 1.304 32 W CB 0.106 29.655 29.460 0.148 0.000 1.179 32 W HN -0.347 7.312 8.180 -0.868 0.000 0.567 33 Q N 2.152 122.150 119.800 0.329 0.000 2.436 33 Q HA -0.373 4.100 4.340 0.222 0.000 0.292 33 Q C -0.633 175.602 176.000 0.392 0.000 1.229 33 Q CA 1.130 57.097 55.803 0.273 0.000 1.008 33 Q CB -0.096 28.762 28.738 0.201 0.000 1.220 33 Q HN 0.254 8.700 8.270 0.293 0.000 0.432 34 N N 4.036 122.927 118.700 0.319 0.000 2.437 34 N HA 0.207 5.261 4.740 0.353 -0.103 0.259 34 N C -1.086 174.510 175.510 0.143 0.000 0.983 34 N CA -1.371 51.821 53.050 0.236 0.000 0.937 34 N CB 1.420 39.914 38.487 0.011 0.000 1.122 34 N HN -0.288 8.234 8.380 0.236 0.000 0.499 35 R N 4.277 124.824 120.500 0.078 0.000 2.265 35 R HA 0.037 4.301 4.340 -0.126 0.000 0.314 35 R C -0.806 175.358 176.300 -0.228 0.000 1.053 35 R CA -0.121 55.834 56.100 -0.242 0.000 0.931 35 R CB 0.960 30.742 30.300 -0.863 0.000 1.024 35 R HN 0.336 8.766 8.270 0.267 0.000 0.457 36 T N 3.618 118.074 114.554 -0.162 0.000 2.922 36 T HA 0.527 5.018 4.350 -0.137 -0.224 0.285 36 T C 0.185 174.796 174.700 -0.148 0.000 1.005 36 T CA -1.133 60.886 62.100 -0.134 0.000 1.061 36 T CB 1.152 69.969 68.868 -0.085 0.000 1.007 36 T HN 0.068 8.229 8.240 -0.131 0.000 0.502 37 R N 4.077 124.502 120.500 -0.124 0.000 2.855 37 R HA 0.166 4.438 4.340 -0.114 0.000 0.261 37 R C -0.526 175.727 176.300 -0.078 0.000 1.826 37 R CA -0.483 55.548 56.100 -0.114 0.000 1.435 37 R CB 1.195 31.412 30.300 -0.140 0.000 1.383 37 R HN 0.040 8.245 8.270 -0.108 0.000 0.583 38 A N 4.956 127.738 122.820 -0.063 0.000 2.958 38 A HA 0.118 4.413 4.320 -0.042 0.000 0.247 38 A C -0.104 177.455 177.584 -0.041 0.000 1.679 38 A CA 0.008 52.018 52.037 -0.046 0.000 1.345 38 A CB -1.719 17.259 19.000 -0.038 0.000 1.013 38 A HN 0.431 8.541 8.150 -0.066 0.000 0.641 39 G N -1.430 107.343 108.800 -0.045 0.000 3.738 39 G HA2 0.153 4.094 3.960 -0.032 0.000 0.241 39 G HA3 0.153 4.087 3.960 -0.043 0.000 0.241 39 G C -0.319 174.560 174.900 -0.035 0.000 1.068 39 G CA 0.614 45.691 45.100 -0.039 0.000 0.899 39 G HN 0.250 8.417 8.290 -0.053 0.092 0.519 40 V N -0.437 119.455 119.914 -0.036 0.000 2.523 40 V HA -0.097 4.007 4.120 -0.028 0.000 0.226 40 V C 1.463 177.545 176.094 -0.020 0.000 1.107 40 V CA 1.203 63.485 62.300 -0.029 0.000 1.121 40 V CB 0.082 31.885 31.823 -0.033 0.000 0.753 40 V HN -0.643 7.523 8.190 -0.041 0.000 0.497 41 K N 2.365 122.755 120.400 -0.017 0.000 2.019 41 K HA -0.058 4.256 4.320 -0.009 0.000 0.209 41 K C 0.330 176.923 176.600 -0.012 0.000 1.032 41 K CA 0.263 56.543 56.287 -0.011 0.000 0.947 41 K CB 0.441 32.938 32.500 -0.006 0.000 0.757 41 K HN 0.269 8.507 8.250 -0.021 0.000 0.444 42 G N -1.191 107.602 108.800 -0.013 0.000 3.069 42 G HA2 0.021 3.972 3.960 -0.015 0.000 0.235 42 G HA3 0.021 3.975 3.960 -0.010 0.000 0.235 42 G C -0.949 173.945 174.900 -0.011 0.000 3.841 42 G CA -0.307 44.786 45.100 -0.012 0.000 0.498 42 G HN -0.104 8.178 8.290 -0.014 0.000 0.354 43 G N 0.596 109.388 108.800 -0.014 0.000 4.047 43 G HA2 -0.162 3.792 3.960 -0.011 0.000 0.230 43 G HA3 -0.162 3.794 3.960 -0.007 0.000 0.230 43 G C -0.703 174.188 174.900 -0.016 0.000 3.044 43 G CA 0.050 45.143 45.100 -0.011 0.000 0.881 43 G HN -0.295 7.984 8.290 -0.019 0.000 0.377 44 K N -2.255 118.131 120.400 -0.024 0.000 6.012 44 K HA -0.359 3.936 4.320 -0.042 0.000 0.567 44 K C -1.660 174.919 176.600 -0.036 0.000 1.451 44 K CA 0.183 56.451 56.287 -0.033 0.000 1.465 44 K CB -0.746 31.738 32.500 -0.027 0.000 1.828 44 K HN -0.107 8.128 8.250 -0.025 0.000 0.335 45 A N 2.975 125.766 122.820 -0.048 0.000 2.320 45 A HA 0.190 4.490 4.320 -0.032 0.000 0.287 45 A C -0.837 176.698 177.584 -0.082 0.000 1.181 45 A CA -0.671 51.336 52.037 -0.051 0.000 0.831 45 A CB 1.347 20.317 19.000 -0.050 0.000 1.102 45 A HN -0.097 8.020 8.150 -0.055 0.000 0.513 46 I N 4.050 124.568 120.570 -0.086 0.000 2.612 46 I HA 0.015 4.087 4.170 -0.163 0.000 0.295 46 I C -0.498 175.463 176.117 -0.261 0.000 1.011 46 I CA 0.066 61.263 61.300 -0.172 0.000 1.326 46 I CB 1.292 39.198 38.000 -0.156 0.000 1.427 46 I HN 0.440 8.619 8.210 -0.052 0.000 0.537 47 E N 1.050 121.024 120.200 -0.376 0.000 2.456 47 E HA 0.468 4.795 4.350 -0.216 -0.106 0.276 47 E C -1.504 174.828 176.600 -0.447 0.000 0.981 47 E CA -1.927 54.308 56.400 -0.275 0.000 0.814 47 E CB 4.781 34.461 29.700 -0.034 0.000 1.382 47 E HN -0.100 8.050 8.360 -0.350 0.000 0.459 48 Y N -3.130 117.389 120.300 0.365 0.000 2.386 48 Y HA 0.121 4.883 4.550 0.353 0.000 0.334 48 Y C -1.145 174.831 175.900 0.127 0.000 1.002 48 Y CA -1.165 57.107 58.100 0.288 0.000 1.068 48 Y CB 3.043 41.604 38.460 0.169 0.000 1.203 48 Y HN 0.756 9.195 8.280 0.303 0.024 0.443 49 N N 3.101 121.803 118.700 0.003 0.000 2.442 49 N HA -0.085 3.986 4.740 -1.115 0.000 0.265 49 N C 0.429 175.719 175.510 -0.367 0.000 1.138 49 N CA -0.753 51.894 53.050 -0.671 0.000 0.956 49 N CB 0.611 38.533 38.487 -0.942 0.000 1.067 49 N HN -0.067 8.412 8.380 0.165 0.000 0.474 50 A N 8.974 131.584 122.820 -0.350 0.000 1.986 50 A HA -0.240 3.946 4.320 -0.223 0.000 0.220 50 A C 1.118 178.553 177.584 -0.248 0.000 1.171 50 A CA 2.673 54.563 52.037 -0.245 0.000 0.640 50 A CB -0.353 18.535 19.000 -0.187 0.000 0.811 50 A HN 0.413 8.310 8.150 -0.423 0.000 0.451 51 N N -4.552 113.984 118.700 -0.273 0.000 2.459 51 N HA -0.135 4.508 4.740 -0.163 0.000 0.181 51 N C 1.388 176.796 175.510 -0.170 0.000 1.046 51 N CA 1.942 54.873 53.050 -0.199 0.000 0.904 51 N CB -0.077 38.295 38.487 -0.193 0.000 0.964 51 N HN 0.030 8.550 8.380 -0.360 -0.356 0.444 52 S N 0.259 115.844 115.700 -0.192 0.000 2.478 52 S HA -0.090 4.358 4.470 -0.036 0.000 0.222 52 S C 0.235 174.681 174.600 -0.255 0.000 1.008 52 S CA 1.080 59.220 58.200 -0.101 0.000 0.928 52 S CB 0.844 64.061 63.200 0.028 0.000 0.781 52 S HN -0.062 7.912 8.310 -0.249 0.187 0.518 53 L N 2.372 123.336 121.223 -0.431 0.000 2.461 53 L HA -0.001 3.608 4.340 -1.220 0.000 0.272 53 L C -1.718 174.936 176.870 -0.359 0.000 1.197 53 L CA -0.972 53.465 54.840 -0.671 0.000 0.836 53 L CB -0.770 40.945 42.059 -0.573 0.000 1.105 53 L HN -0.926 6.983 8.230 -0.347 0.112 0.477 54 P HA -0.041 4.334 4.420 -0.074 0.000 0.286 54 P C -0.069 177.156 177.300 -0.125 0.000 1.278 54 P CA -0.441 62.583 63.100 -0.127 0.000 0.785 54 P CB 0.499 32.161 31.700 -0.063 0.000 1.269 55 V N -0.612 119.255 119.914 -0.078 0.000 2.599 55 V HA -0.243 3.828 4.120 -0.080 0.000 0.245 55 V C 1.959 178.010 176.094 -0.071 0.000 1.046 55 V CA 3.125 65.383 62.300 -0.070 0.000 1.065 55 V CB -0.161 31.635 31.823 -0.045 0.000 0.703 55 V HN 0.093 8.250 8.190 -0.054 0.000 0.464 56 E N 0.489 120.652 120.200 -0.062 0.000 2.118 56 E HA -0.270 4.054 4.350 -0.044 0.000 0.195 56 E C 2.322 178.875 176.600 -0.077 0.000 0.992 56 E CA 3.167 59.534 56.400 -0.055 0.000 0.804 56 E CB -0.579 29.098 29.700 -0.039 0.000 0.741 56 E HN 0.445 8.773 8.360 -0.054 0.000 0.458 57 A N -1.462 121.288 122.820 -0.116 0.000 1.935 57 A HA -0.066 4.183 4.320 -0.118 0.000 0.214 57 A C 1.372 178.870 177.584 -0.143 0.000 1.178 57 A CA 2.317 54.264 52.037 -0.151 0.000 0.640 57 A CB -0.604 18.244 19.000 -0.253 0.000 0.825 57 A HN 0.090 8.155 8.150 -0.127 0.008 0.447 58 K N -0.113 120.200 120.400 -0.146 0.000 1.973 58 K HA -0.346 3.892 4.320 -0.137 0.000 0.212 58 K C 1.796 178.345 176.600 -0.085 0.000 1.047 58 K CA 3.139 59.351 56.287 -0.124 0.000 0.937 58 K CB -0.117 32.312 32.500 -0.119 0.000 0.721 58 K HN -0.649 7.439 8.250 -0.152 0.071 0.440 59 A N -2.229 120.549 122.820 -0.070 0.000 1.927 59 A HA -0.291 4.001 4.320 -0.046 0.000 0.220 59 A C 2.156 179.713 177.584 -0.047 0.000 1.185 59 A CA 2.998 55.005 52.037 -0.051 0.000 0.639 59 A CB -0.924 18.051 19.000 -0.042 0.000 0.820 59 A HN -0.052 8.054 8.150 -0.073 0.000 0.451 60 A N -2.378 120.410 122.820 -0.052 0.000 1.969 60 A HA -0.216 4.083 4.320 -0.034 0.000 0.218 60 A C 1.731 179.288 177.584 -0.045 0.000 1.169 60 A CA 2.482 54.492 52.037 -0.044 0.000 0.635 60 A CB -0.625 18.346 19.000 -0.048 0.000 0.810 60 A HN -0.683 7.427 8.150 -0.061 0.003 0.445 61 L N -0.181 121.007 121.223 -0.060 0.000 1.961 61 L HA -0.382 3.931 4.340 -0.045 0.000 0.210 61 L C 1.743 178.591 176.870 -0.037 0.000 1.072 61 L CA 3.437 58.245 54.840 -0.053 0.000 0.749 61 L CB 0.166 42.180 42.059 -0.075 0.000 0.889 61 L HN 0.025 7.982 8.230 -0.074 0.228 0.432 62 L N -4.084 117.115 121.223 -0.040 0.000 2.197 62 L HA -0.419 3.907 4.340 -0.024 0.000 0.215 62 L C 2.941 179.800 176.870 -0.019 0.000 1.095 62 L CA 2.546 57.369 54.840 -0.028 0.000 0.764 62 L CB -0.961 41.079 42.059 -0.030 0.000 0.897 62 L HN -0.257 7.942 8.230 -0.051 0.000 0.436 63 L N -0.381 120.829 121.223 -0.021 0.000 2.005 63 L HA -0.209 4.124 4.340 -0.012 0.000 0.207 63 L C 1.270 178.134 176.870 -0.010 0.000 1.072 63 L CA 3.001 57.832 54.840 -0.015 0.000 0.744 63 L CB 0.163 42.211 42.059 -0.017 0.000 0.895 63 L HN -0.604 7.454 8.230 -0.028 0.156 0.433 64 R N -5.621 114.872 120.500 -0.012 0.000 2.328 64 R HA -0.179 4.159 4.340 -0.004 0.000 0.200 64 R C 0.581 176.880 176.300 -0.002 0.000 0.983 64 R CA 1.425 57.522 56.100 -0.006 0.000 1.062 64 R CB -1.013 29.284 30.300 -0.006 0.000 0.956 64 R HN -0.664 7.596 8.270 -0.017 0.000 0.479 65 Q N -2.158 117.640 119.800 -0.003 0.000 2.424 65 Q HA 0.046 4.389 4.340 0.004 0.000 0.204 65 Q C 0.915 176.918 176.000 0.005 0.000 0.933 65 Q CA 0.242 56.045 55.803 0.001 0.000 0.929 65 Q CB 0.394 29.130 28.738 -0.003 0.000 1.037 65 Q HN -0.776 7.261 8.270 -0.007 0.229 0.511 66 G N 1.782 110.585 108.800 0.004 0.000 2.138 66 G HA2 -0.273 3.694 3.960 0.012 0.000 0.263 66 G HA3 -0.273 3.692 3.960 0.008 0.000 0.263 66 G C -0.798 174.108 174.900 0.012 0.000 1.103 66 G CA 0.330 45.435 45.100 0.009 0.000 1.014 66 G HN -0.725 7.518 8.290 0.001 0.048 0.418 67 E N 4.100 124.309 120.200 0.016 0.000 4.156 67 E HA -0.331 4.028 4.350 0.015 0.000 0.158 67 E C -1.183 175.422 176.600 0.007 0.000 1.861 67 E CA 0.337 56.745 56.400 0.014 0.000 0.926 67 E CB 0.048 29.759 29.700 0.017 0.000 1.062 67 E HN 0.271 8.643 8.360 0.019 0.000 0.347 68 I N 2.256 122.828 120.570 0.004 0.000 2.641 68 I HA -0.045 4.129 4.170 0.007 0.000 0.232 68 I C 0.642 176.758 176.117 -0.002 0.000 1.060 68 I CA 1.731 63.033 61.300 0.004 0.000 1.417 68 I CB 0.330 38.334 38.000 0.007 0.000 1.227 68 I HN 0.215 8.427 8.210 0.003 0.000 0.434 69 E N -2.519 117.676 120.200 -0.010 0.000 4.039 69 E HA 0.283 4.625 4.350 -0.015 0.000 0.144 69 E C -0.139 176.437 176.600 -0.040 0.000 1.036 69 E CA -0.893 55.496 56.400 -0.018 0.000 0.882 69 E CB 0.483 30.175 29.700 -0.012 0.000 1.874 69 E HN -0.373 7.981 8.360 -0.010 0.000 0.392 70 T N -0.477 114.046 114.554 -0.050 0.000 4.536 70 T HA 0.106 4.387 4.350 -0.115 0.000 0.337 70 T C 1.260 175.897 174.700 -0.105 0.000 1.148 70 T CA 0.535 62.580 62.100 -0.092 0.000 0.923 70 T CB 0.721 69.540 68.868 -0.082 0.000 1.977 70 T HN -0.106 8.112 8.240 -0.037 0.000 0.477 71 S N 0.255 115.883 115.700 -0.121 0.000 3.686 71 S HA -0.247 4.187 4.470 -0.059 0.000 0.247 71 S C 0.925 175.439 174.600 -0.144 0.000 1.674 71 S CA 2.641 60.788 58.200 -0.089 0.000 3.746 71 S CB -0.997 62.179 63.200 -0.040 0.000 0.692 71 S HN 0.311 8.546 8.310 -0.125 0.000 0.466 72 L N -0.832 120.314 121.223 -0.128 0.000 2.737 72 L HA 0.382 4.672 4.340 -0.084 0.000 0.236 72 L C 1.000 177.727 176.870 -0.238 0.000 1.219 72 L CA -1.508 53.256 54.840 -0.127 0.000 1.021 72 L CB -1.278 40.755 42.059 -0.043 0.000 1.291 72 L HN -0.087 8.048 8.230 -0.092 0.039 0.470 73 G N 0.329 108.874 108.800 -0.425 0.000 2.516 73 G HA2 -0.353 3.498 3.960 -0.181 0.000 0.221 73 G HA3 -0.353 3.314 3.960 -0.489 0.000 0.221 73 G C 0.233 174.913 174.900 -0.366 0.000 1.107 73 G CA 1.855 46.718 45.100 -0.395 0.000 0.747 73 G HN 0.385 8.297 8.290 -0.455 0.105 0.567 74 Y N 0.212 120.424 120.300 -0.147 0.000 2.506 74 Y HA -0.002 4.360 4.550 -0.314 0.000 0.333 74 Y C -0.333 174.905 175.900 -1.104 0.000 1.177 74 Y CA -2.196 55.609 58.100 -0.493 0.000 1.292 74 Y CB -1.797 36.371 38.460 -0.486 0.000 1.124 74 Y HN -0.469 7.268 8.280 -0.796 0.066 0.507 75 F N -4.727 115.261 119.950 0.062 0.000 3.109 75 F HA -0.475 4.063 4.527 0.018 0.000 0.278 75 F C 0.033 175.872 175.800 0.066 0.000 0.890 75 F CA 0.464 58.491 58.000 0.046 0.000 0.972 75 F CB -2.730 36.294 39.000 0.041 0.000 1.070 75 F HN -0.083 8.104 8.300 0.033 0.132 0.578 76 E N 0.000 120.071 120.200 -0.215 0.000 2.725 76 E HA 0.000 4.286 4.350 -0.106 0.000 0.291 76 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 76 E CB 0.000 29.709 29.700 0.015 0.000 0.812 76 E HN 0.000 8.161 8.360 -0.230 0.061 0.440