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 1faf_12_A DATA FIRST_RESID 1 DATA SEQUENCE MDRVLSRADK ERLLELLKLP RQLWGDFGRM QQAYKQQSLL LHPDKGGSHA DATA SEQUENCE LMQELNSLWG TFKTEVYNLR MNLGGTGFQ 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 D N 1.894 122.295 120.400 0.002 0.000 2.364 2 D HA -0.046 4.593 4.640 -0.002 0.000 0.236 2 D C -0.857 175.449 176.300 0.010 0.000 1.221 2 D CA 0.749 54.751 54.000 0.003 0.000 0.891 2 D CB 0.430 41.233 40.800 0.006 0.000 1.190 2 D HN -0.129 8.242 8.370 0.002 0.000 0.449 3 R N 1.254 121.763 120.500 0.015 0.000 2.797 3 R HA 0.265 4.622 4.340 0.028 0.000 0.274 3 R C -1.641 174.683 176.300 0.040 0.000 1.652 3 R CA -0.523 55.593 56.100 0.026 0.000 1.175 3 R CB 0.707 31.021 30.300 0.024 0.000 1.283 3 R HN 0.263 8.540 8.270 0.011 0.000 0.513 4 V N -0.962 118.979 119.914 0.045 0.000 2.531 4 V HA 0.318 4.485 4.120 0.077 0.000 0.301 4 V C -1.035 175.098 176.094 0.064 0.000 1.034 4 V CA -1.208 61.128 62.300 0.061 0.000 0.865 4 V CB 1.891 33.745 31.823 0.050 0.000 0.995 4 V HN -0.168 8.045 8.190 0.038 0.000 0.424 5 L N 2.953 124.228 121.223 0.086 0.000 2.334 5 L HA 0.363 4.804 4.340 0.057 -0.067 0.277 5 L C -0.293 176.606 176.870 0.048 0.000 1.075 5 L CA -0.458 54.425 54.840 0.071 0.000 0.804 5 L CB 1.091 43.206 42.059 0.093 0.000 1.174 5 L HN -0.154 8.145 8.230 0.114 0.000 0.438 6 S N 1.480 117.193 115.700 0.021 0.000 2.646 6 S HA 0.314 4.788 4.470 0.006 0.000 0.273 6 S C 0.947 175.523 174.600 -0.039 0.000 1.168 6 S CA -1.115 57.084 58.200 -0.002 0.000 1.013 6 S CB 2.349 65.546 63.200 -0.006 0.000 1.098 6 S HN 0.566 9.220 8.310 0.021 -0.331 0.544 7 R N -1.731 118.731 120.500 -0.063 0.000 2.105 7 R HA -0.299 3.938 4.340 -0.172 0.000 0.239 7 R C 1.687 177.915 176.300 -0.119 0.000 1.135 7 R CA 3.008 59.037 56.100 -0.119 0.000 0.967 7 R CB -0.781 29.455 30.300 -0.106 0.000 0.861 7 R HN 0.567 8.810 8.270 -0.046 0.000 0.442 8 A N -1.422 121.356 122.820 -0.071 0.000 1.933 8 A HA -0.214 4.066 4.320 -0.066 0.000 0.218 8 A C 1.745 179.301 177.584 -0.048 0.000 1.175 8 A CA 2.784 54.788 52.037 -0.056 0.000 0.628 8 A CB -0.792 18.190 19.000 -0.031 0.000 0.814 8 A HN -0.151 7.952 8.150 -0.053 0.015 0.444 9 D N -1.209 119.171 120.400 -0.033 0.000 2.077 9 D HA -0.276 4.372 4.640 0.013 0.000 0.196 9 D C 2.451 178.735 176.300 -0.027 0.000 0.986 9 D CA 3.490 57.488 54.000 -0.004 0.000 0.829 9 D CB 0.047 40.863 40.800 0.027 0.000 0.983 9 D HN -0.453 7.791 8.370 -0.032 0.108 0.453 10 K N -1.030 119.315 120.400 -0.092 0.000 2.103 10 K HA -0.323 3.963 4.320 -0.055 0.000 0.207 10 K C 2.522 178.963 176.600 -0.265 0.000 1.048 10 K CA 2.886 59.056 56.287 -0.195 0.000 0.930 10 K CB -0.921 31.320 32.500 -0.431 0.000 0.716 10 K HN -0.224 7.973 8.250 -0.088 0.000 0.444 11 E N -0.607 119.442 120.200 -0.252 0.000 2.077 11 E HA -0.377 3.813 4.350 -0.267 0.000 0.193 11 E C 2.098 178.647 176.600 -0.086 0.000 0.989 11 E CA 3.469 59.750 56.400 -0.198 0.000 0.800 11 E CB -0.251 29.353 29.700 -0.160 0.000 0.746 11 E HN 0.042 8.257 8.360 -0.226 0.009 0.452 12 R N -0.617 119.855 120.500 -0.047 0.000 2.148 12 R HA -0.187 4.148 4.340 -0.009 0.000 0.223 12 R C 2.400 178.720 176.300 0.034 0.000 1.088 12 R CA 1.543 57.641 56.100 -0.003 0.000 0.985 12 R CB -0.688 29.616 30.300 0.008 0.000 0.880 12 R HN -0.441 7.710 8.270 -0.057 0.085 0.451 13 L N -0.358 120.902 121.223 0.061 0.000 2.141 13 L HA -0.192 4.238 4.340 0.151 0.000 0.209 13 L C 1.648 178.614 176.870 0.160 0.000 1.094 13 L CA 3.088 58.016 54.840 0.147 0.000 0.763 13 L CB -0.096 42.088 42.059 0.208 0.000 0.908 13 L HN -0.125 7.989 8.230 0.026 0.131 0.437 14 L N -2.213 119.087 121.223 0.128 0.000 2.072 14 L HA -0.437 4.034 4.340 0.218 0.000 0.205 14 L C 1.937 178.850 176.870 0.071 0.000 1.079 14 L CA 2.865 57.790 54.840 0.142 0.000 0.752 14 L CB -0.558 41.560 42.059 0.099 0.000 0.906 14 L HN -0.143 8.006 8.230 0.060 0.117 0.436 15 E N -0.102 120.117 120.200 0.032 0.000 2.118 15 E HA -0.352 4.005 4.350 0.012 0.000 0.195 15 E C 2.405 179.012 176.600 0.013 0.000 0.992 15 E CA 3.330 59.739 56.400 0.014 0.000 0.804 15 E CB 0.080 29.781 29.700 0.001 0.000 0.741 15 E HN -0.543 7.829 8.360 0.019 0.000 0.458 16 L N -4.352 116.881 121.223 0.017 0.000 2.446 16 L HA -0.032 4.298 4.340 -0.017 0.000 0.219 16 L C 1.559 178.416 176.870 -0.023 0.000 1.116 16 L CA 0.953 55.788 54.840 -0.009 0.000 0.844 16 L CB -0.717 41.333 42.059 -0.015 0.000 0.970 16 L HN -0.646 7.589 8.230 0.032 0.014 0.457 17 L N -3.676 117.558 121.223 0.019 0.000 2.558 17 L HA -0.060 4.258 4.340 -0.036 0.000 0.225 17 L C 0.559 177.440 176.870 0.018 0.000 1.128 17 L CA 0.150 55.001 54.840 0.019 0.000 0.868 17 L CB -0.397 41.723 42.059 0.101 0.000 1.006 17 L HN -0.527 7.559 8.230 0.051 0.175 0.454 18 K N -4.878 115.534 120.400 0.020 0.000 3.104 18 K HA -0.311 4.019 4.320 0.017 0.000 0.285 18 K C -0.880 175.742 176.600 0.037 0.000 1.136 18 K CA 1.156 57.454 56.287 0.018 0.000 0.842 18 K CB -2.012 30.487 32.500 -0.001 0.000 1.217 18 K HN -0.378 7.830 8.250 0.021 0.054 0.467 19 L N -0.211 121.053 121.223 0.069 0.000 2.277 19 L HA 0.337 4.721 4.340 0.073 0.000 0.284 19 L C -2.426 174.520 176.870 0.127 0.000 1.028 19 L CA -2.880 52.019 54.840 0.098 0.000 0.835 19 L CB 1.310 43.446 42.059 0.129 0.000 1.215 19 L HN -0.748 7.466 8.230 0.079 0.064 0.425 20 P HA -0.054 4.404 4.420 0.064 0.000 0.271 20 P C -1.433 175.953 177.300 0.143 0.000 1.228 20 P CA -0.179 62.975 63.100 0.091 0.000 0.797 20 P CB 0.890 32.632 31.700 0.070 0.000 0.914 21 R N -3.107 117.450 120.500 0.094 0.000 2.310 21 R HA -0.130 4.328 4.340 0.197 0.000 0.202 21 R C 1.399 177.783 176.300 0.141 0.000 0.933 21 R CA 1.891 58.050 56.100 0.099 0.000 1.054 21 R CB -0.291 29.978 30.300 -0.052 0.000 0.985 21 R HN 0.114 8.415 8.270 0.051 0.000 0.489 22 Q N -0.638 119.232 119.800 0.117 0.000 2.187 22 Q HA -0.100 4.295 4.340 0.092 0.000 0.199 22 Q C 0.434 176.515 176.000 0.136 0.000 0.957 22 Q CA 1.949 57.815 55.803 0.104 0.000 0.857 22 Q CB 0.184 28.964 28.738 0.070 0.000 0.929 22 Q HN -0.090 8.172 8.270 0.100 0.069 0.453 23 L N -7.641 113.678 121.223 0.160 0.000 2.769 23 L HA 0.267 4.683 4.340 0.127 0.000 0.240 23 L C -0.806 176.189 176.870 0.209 0.000 1.163 23 L CA -1.765 53.165 54.840 0.150 0.000 0.962 23 L CB -1.074 41.048 42.059 0.106 0.000 1.258 23 L HN -0.669 7.659 8.230 0.163 0.000 0.513 24 W N 3.434 124.780 121.300 0.075 0.000 2.858 24 W HA -0.210 4.526 4.660 0.128 0.000 0.382 24 W C -0.607 175.990 176.519 0.129 0.000 1.324 24 W CA 1.855 59.261 57.345 0.102 0.000 1.444 24 W CB -1.373 28.127 29.460 0.066 0.000 1.577 24 W HN -0.796 7.425 8.180 0.388 0.191 0.532 25 G N 5.567 114.268 108.800 -0.165 0.000 3.609 25 G HA2 -0.238 3.560 3.960 -0.270 0.000 0.219 25 G HA3 -0.238 3.707 3.960 -0.025 0.000 0.219 25 G C -1.760 173.122 174.900 -0.030 0.000 0.951 25 G CA 0.174 45.193 45.100 -0.134 0.000 0.867 25 G HN -0.231 7.987 8.290 -0.120 0.000 0.478 26 D N 3.932 124.345 120.400 0.021 0.000 2.359 26 D HA 0.176 4.853 4.640 0.062 0.000 0.250 26 D C 0.054 176.416 176.300 0.104 0.000 1.264 26 D CA -0.308 53.727 54.000 0.058 0.000 0.911 26 D CB 0.297 41.125 40.800 0.047 0.000 1.056 26 D HN -0.706 7.681 8.370 0.028 0.000 0.499 27 F N 8.505 128.432 119.950 -0.039 0.000 2.120 27 F HA -0.357 4.184 4.527 0.024 0.000 0.300 27 F C 0.838 176.657 175.800 0.031 0.000 1.095 27 F CA 3.000 60.992 58.000 -0.013 0.000 1.249 27 F CB 0.106 39.054 39.000 -0.086 0.000 0.995 27 F HN -0.271 8.156 8.300 0.213 0.000 0.480 28 G N -3.488 105.269 108.800 -0.072 0.000 2.450 28 G HA2 -0.362 3.414 3.960 -0.306 0.000 0.220 28 G HA3 -0.362 3.551 3.960 -0.077 0.000 0.220 28 G C 1.544 176.351 174.900 -0.155 0.000 1.130 28 G CA 1.814 46.812 45.100 -0.171 0.000 0.760 28 G HN 0.259 8.642 8.290 0.078 -0.046 0.557 29 R N 1.519 121.975 120.500 -0.075 0.000 2.066 29 R HA -0.098 4.206 4.340 -0.059 0.000 0.224 29 R C 2.419 178.685 176.300 -0.056 0.000 1.122 29 R CA 2.811 58.883 56.100 -0.047 0.000 0.974 29 R CB 0.182 30.485 30.300 0.005 0.000 0.871 29 R HN -0.511 7.754 8.270 -0.030 -0.013 0.435 30 M N -1.356 118.238 119.600 -0.011 0.000 2.108 30 M HA -0.392 4.124 4.480 0.060 0.000 0.261 30 M C 1.862 178.034 176.300 -0.214 0.000 1.066 30 M CA 3.937 59.259 55.300 0.036 0.000 1.107 30 M CB -0.615 32.172 32.600 0.312 0.000 1.356 30 M HN -0.014 8.289 8.290 0.022 0.000 0.406 31 Q N -0.668 118.915 119.800 -0.362 0.000 2.123 31 Q HA -0.320 3.462 4.340 -0.929 0.000 0.199 31 Q C 2.437 178.238 176.000 -0.332 0.000 0.966 31 Q CA 3.287 58.751 55.803 -0.566 0.000 0.845 31 Q CB -0.164 28.174 28.738 -0.667 0.000 0.907 31 Q HN 0.046 8.116 8.270 -0.319 0.008 0.439 32 Q N -1.206 118.455 119.800 -0.232 0.000 2.170 32 Q HA -0.270 3.985 4.340 -0.143 0.000 0.203 32 Q C 2.372 178.304 176.000 -0.113 0.000 0.976 32 Q CA 2.947 58.663 55.803 -0.146 0.000 0.858 32 Q CB -0.076 28.597 28.738 -0.108 0.000 0.907 32 Q HN -0.587 7.455 8.270 -0.236 0.087 0.433 33 A N -0.486 122.269 122.820 -0.109 0.000 1.935 33 A HA -0.143 4.134 4.320 -0.071 0.000 0.214 33 A C 1.506 179.024 177.584 -0.111 0.000 1.178 33 A CA 2.615 54.603 52.037 -0.082 0.000 0.640 33 A CB -0.787 18.188 19.000 -0.042 0.000 0.825 33 A HN -0.079 7.888 8.150 -0.122 0.110 0.447 34 Y N 0.106 120.214 120.300 -0.320 0.000 2.151 34 Y HA -0.487 3.888 4.550 -0.292 0.000 0.284 34 Y C 2.091 177.820 175.900 -0.285 0.000 1.166 34 Y CA 3.694 61.553 58.100 -0.402 0.000 1.163 34 Y CB -0.077 37.861 38.460 -0.869 0.000 0.974 34 Y HN 0.078 8.193 8.280 -0.159 0.070 0.511 35 K N -3.316 117.080 120.400 -0.006 0.000 2.103 35 K HA -0.408 3.933 4.320 0.036 0.000 0.204 35 K C 2.086 178.637 176.600 -0.082 0.000 1.052 35 K CA 3.287 59.562 56.287 -0.020 0.000 0.945 35 K CB -0.648 31.830 32.500 -0.036 0.000 0.722 35 K HN -0.304 7.912 8.250 -0.051 0.004 0.443 36 Q N -0.466 119.281 119.800 -0.089 0.000 2.124 36 Q HA -0.308 3.992 4.340 -0.066 0.000 0.202 36 Q C 2.652 178.598 176.000 -0.091 0.000 0.977 36 Q CA 3.236 58.992 55.803 -0.079 0.000 0.850 36 Q CB -0.052 28.646 28.738 -0.067 0.000 0.901 36 Q HN -0.642 7.494 8.270 -0.090 0.080 0.429 37 Q N -3.105 116.615 119.800 -0.133 0.000 2.354 37 Q HA -0.027 4.254 4.340 -0.097 0.000 0.203 37 Q C 2.376 178.274 176.000 -0.169 0.000 0.933 37 Q CA 1.438 57.156 55.803 -0.143 0.000 0.901 37 Q CB -0.060 28.578 28.738 -0.167 0.000 1.007 37 Q HN 0.227 8.390 8.270 -0.157 0.012 0.495 38 S N 1.297 116.866 115.700 -0.218 0.000 2.423 38 S HA -0.230 4.114 4.470 -0.211 0.000 0.231 38 S C 1.392 175.950 174.600 -0.070 0.000 1.014 38 S CA 3.838 61.929 58.200 -0.182 0.000 0.965 38 S CB -0.157 62.944 63.200 -0.165 0.000 0.785 38 S HN -0.241 7.781 8.310 -0.226 0.152 0.495 39 L N -1.671 119.510 121.223 -0.070 0.000 2.156 39 L HA -0.203 4.103 4.340 -0.056 0.000 0.208 39 L C 0.791 177.663 176.870 0.003 0.000 1.095 39 L CA 2.249 57.064 54.840 -0.041 0.000 0.770 39 L CB 0.322 42.350 42.059 -0.050 0.000 0.914 39 L HN -0.721 7.433 8.230 -0.087 0.024 0.439 40 L N -7.552 113.661 121.223 -0.017 0.000 2.446 40 L HA 0.009 4.350 4.340 0.002 0.000 0.219 40 L C 1.063 177.934 176.870 0.002 0.000 1.116 40 L CA 1.421 56.256 54.840 -0.008 0.000 0.844 40 L CB -0.378 41.666 42.059 -0.024 0.000 0.970 40 L HN -0.701 7.409 8.230 -0.043 0.095 0.457 41 L N -3.798 117.427 121.223 0.004 0.000 2.607 41 L HA -0.040 4.302 4.340 0.003 0.000 0.228 41 L C -0.343 176.565 176.870 0.063 0.000 1.123 41 L CA -0.185 54.663 54.840 0.013 0.000 0.890 41 L CB -0.242 41.804 42.059 -0.023 0.000 1.103 41 L HN -0.839 7.231 8.230 -0.012 0.153 0.468 42 H N 1.035 120.084 119.070 -0.034 0.000 2.819 42 H HA 0.139 4.683 4.556 -0.020 0.000 0.303 42 H C -0.924 174.375 175.328 -0.049 0.000 1.058 42 H CA -1.459 54.570 56.048 -0.031 0.000 1.471 42 H CB 1.493 31.240 29.762 -0.026 0.000 1.480 42 H HN -0.873 7.328 8.280 0.147 0.167 0.517 43 P HA -0.233 4.323 4.420 -0.174 -0.240 0.218 43 P C 0.771 177.970 177.300 -0.168 0.000 1.147 43 P CA 2.299 65.239 63.100 -0.267 0.000 0.827 43 P CB 0.159 31.606 31.700 -0.422 0.000 0.778 44 D N -3.985 116.328 120.400 -0.146 0.000 2.350 44 D HA -0.121 4.492 4.640 -0.044 0.000 0.216 44 D C 0.596 176.906 176.300 0.016 0.000 0.968 44 D CA 1.974 55.966 54.000 -0.013 0.000 0.894 44 D CB -0.267 40.604 40.800 0.118 0.000 0.909 44 D HN 0.300 8.455 8.370 -0.284 0.045 0.520 45 K N -2.876 117.536 120.400 0.019 0.000 2.618 45 K HA 0.322 4.649 4.320 0.012 0.000 0.207 45 K C 0.349 176.947 176.600 -0.004 0.000 1.058 45 K CA -1.623 54.674 56.287 0.016 0.000 1.086 45 K CB -0.329 32.190 32.500 0.032 0.000 0.827 45 K HN 0.031 8.099 8.250 0.013 0.190 0.481 46 G N -1.296 107.491 108.800 -0.021 0.000 2.153 46 G HA2 -0.311 3.631 3.960 -0.031 0.000 0.252 46 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.252 46 G C 0.108 174.994 174.900 -0.023 0.000 0.994 46 G CA 0.336 45.422 45.100 -0.024 0.000 0.698 46 G HN -0.482 7.720 8.290 -0.030 0.070 0.521 47 G N -1.355 107.429 108.800 -0.028 0.000 2.504 47 G HA2 0.111 4.064 3.960 -0.011 0.000 0.288 47 G HA3 0.111 4.159 3.960 -0.011 -0.095 0.288 47 G C -1.015 173.869 174.900 -0.027 0.000 1.182 47 G CA -1.439 43.649 45.100 -0.019 0.000 0.894 47 G HN -0.729 7.497 8.290 -0.032 0.045 0.521 48 S N 0.288 115.987 115.700 -0.001 0.000 2.610 48 S HA 0.106 4.582 4.470 0.011 0.000 0.273 48 S C 0.760 175.405 174.600 0.074 0.000 1.274 48 S CA -1.216 56.998 58.200 0.023 0.000 1.023 48 S CB 1.764 64.981 63.200 0.028 0.000 0.962 48 S HN 0.150 8.462 8.310 0.003 0.000 0.523 49 H N 5.595 124.650 119.070 -0.025 0.000 2.372 49 H HA -0.116 4.421 4.556 -0.031 0.000 0.301 49 H C 1.803 177.130 175.328 -0.001 0.000 1.065 49 H CA 3.274 59.309 56.048 -0.021 0.000 1.364 49 H CB 0.092 29.841 29.762 -0.023 0.000 1.406 49 H HN 0.560 8.928 8.280 0.146 0.000 0.521 50 A N -0.847 122.031 122.820 0.097 0.000 1.978 50 A HA -0.219 4.091 4.320 -0.017 0.000 0.220 50 A C 2.527 180.131 177.584 0.034 0.000 1.170 50 A CA 2.880 54.933 52.037 0.027 0.000 0.636 50 A CB -1.018 17.996 19.000 0.023 0.000 0.810 50 A HN 0.372 8.591 8.150 0.115 0.000 0.448 51 L N -2.051 119.200 121.223 0.047 0.000 2.023 51 L HA -0.339 4.017 4.340 0.026 0.000 0.205 51 L C 1.865 178.759 176.870 0.039 0.000 1.073 51 L CA 3.506 58.366 54.840 0.033 0.000 0.745 51 L CB -0.300 41.771 42.059 0.020 0.000 0.900 51 L HN -0.246 8.000 8.230 0.057 0.018 0.435 52 M N -0.853 118.787 119.600 0.066 0.000 2.080 52 M HA -0.447 4.047 4.480 0.024 0.000 0.260 52 M C 1.636 177.996 176.300 0.099 0.000 1.068 52 M CA 2.982 58.330 55.300 0.081 0.000 1.109 52 M CB -0.150 32.540 32.600 0.151 0.000 1.342 52 M HN -0.720 7.621 8.290 0.084 0.000 0.405 53 Q N -2.366 117.484 119.800 0.084 0.000 2.224 53 Q HA -0.342 4.053 4.340 0.092 0.000 0.203 53 Q C 1.976 178.023 176.000 0.077 0.000 0.970 53 Q CA 3.204 59.040 55.803 0.055 0.000 0.865 53 Q CB -0.693 28.011 28.738 -0.057 0.000 0.922 53 Q HN 0.090 8.409 8.270 0.082 0.000 0.445 54 E N 0.457 120.697 120.200 0.067 0.000 2.028 54 E HA -0.308 4.086 4.350 0.073 0.000 0.191 54 E C 2.365 179.042 176.600 0.128 0.000 0.988 54 E CA 3.120 59.567 56.400 0.078 0.000 0.799 54 E CB -0.245 29.487 29.700 0.054 0.000 0.755 54 E HN -0.882 7.367 8.360 0.053 0.142 0.447 55 L N -0.564 120.730 121.223 0.118 0.000 2.042 55 L HA -0.356 4.104 4.340 0.201 0.000 0.210 55 L C 1.485 178.591 176.870 0.393 0.000 1.076 55 L CA 3.055 58.003 54.840 0.180 0.000 0.749 55 L CB -0.330 41.709 42.059 -0.033 0.000 0.893 55 L HN -0.172 8.100 8.230 0.071 0.000 0.432 56 N N -2.063 116.847 118.700 0.351 0.000 2.205 56 N HA -0.259 4.875 4.740 0.656 0.000 0.186 56 N C 2.521 178.237 175.510 0.344 0.000 1.015 56 N CA 2.784 56.094 53.050 0.434 0.000 0.862 56 N CB -0.641 38.028 38.487 0.304 0.000 0.986 56 N HN -0.266 8.244 8.380 0.233 0.010 0.429 57 S N 0.976 116.826 115.700 0.250 0.000 2.414 57 S HA -0.167 4.405 4.470 0.170 0.000 0.227 57 S C 1.576 176.311 174.600 0.226 0.000 1.022 57 S CA 3.352 61.667 58.200 0.192 0.000 0.958 57 S CB 0.139 63.417 63.200 0.129 0.000 0.797 57 S HN -0.440 7.868 8.310 0.221 0.134 0.493 58 L N 1.224 122.618 121.223 0.285 0.000 2.270 58 L HA -0.117 4.364 4.340 0.235 0.000 0.210 58 L C 1.617 178.778 176.870 0.485 0.000 1.104 58 L CA 2.457 57.482 54.840 0.309 0.000 0.804 58 L CB 0.121 42.339 42.059 0.265 0.000 0.937 58 L HN -0.339 7.958 8.230 0.291 0.107 0.450 59 W N -1.108 120.413 121.300 0.369 0.000 2.737 59 W HA -0.122 4.928 4.660 0.649 0.000 0.262 59 W C 0.632 177.291 176.519 0.234 0.000 1.282 59 W CA 1.212 58.805 57.345 0.412 0.000 1.386 59 W CB 1.074 30.753 29.460 0.366 0.000 1.099 59 W HN 0.874 9.346 8.180 0.657 0.102 0.621 60 G N 0.037 108.955 108.800 0.197 0.000 2.454 60 G HA2 -0.370 3.541 3.960 -0.081 0.000 0.214 60 G HA3 -0.370 3.701 3.960 0.098 -0.052 0.214 60 G C 0.656 175.549 174.900 -0.011 0.000 1.217 60 G CA 2.006 47.125 45.100 0.031 0.000 0.799 60 G HN -0.411 7.948 8.290 0.333 0.131 0.538 61 T N 3.768 118.371 114.554 0.081 0.000 2.635 61 T HA -0.369 4.003 4.350 0.036 0.000 0.267 61 T C 2.174 176.931 174.700 0.095 0.000 1.040 61 T CA 4.392 66.538 62.100 0.077 0.000 1.156 61 T CB 0.063 68.996 68.868 0.109 0.000 0.863 61 T HN -0.707 7.609 8.240 0.128 0.000 0.430 62 F N 1.907 121.835 119.950 -0.037 0.000 2.087 62 F HA -0.360 4.171 4.527 0.007 0.000 0.299 62 F C 1.376 177.030 175.800 -0.243 0.000 1.100 62 F CA 2.124 60.081 58.000 -0.071 0.000 1.226 62 F CB -0.489 38.510 39.000 -0.002 0.000 0.983 62 F HN -0.643 7.838 8.300 0.302 0.000 0.479 63 K N -2.193 117.872 120.400 -0.559 0.000 2.103 63 K HA -0.468 3.166 4.320 -1.144 0.000 0.207 63 K C 1.741 178.121 176.600 -0.367 0.000 1.048 63 K CA 3.643 59.477 56.287 -0.754 0.000 0.930 63 K CB -0.325 31.759 32.500 -0.693 0.000 0.716 63 K HN -0.269 7.553 8.250 -0.389 0.195 0.444 64 T N 0.360 114.801 114.554 -0.188 0.000 2.721 64 T HA -0.392 3.901 4.350 -0.094 0.000 0.268 64 T C 1.801 176.440 174.700 -0.101 0.000 1.038 64 T CA 4.620 66.659 62.100 -0.102 0.000 1.145 64 T CB -0.372 68.465 68.868 -0.052 0.000 0.858 64 T HN -0.032 7.976 8.240 -0.155 0.139 0.459 65 E N -0.753 119.374 120.200 -0.122 0.000 2.190 65 E HA -0.059 4.250 4.350 -0.067 0.000 0.191 65 E C 1.942 178.399 176.600 -0.238 0.000 0.978 65 E CA 1.933 58.270 56.400 -0.105 0.000 0.839 65 E CB -0.038 29.667 29.700 0.008 0.000 0.787 65 E HN -0.455 7.715 8.360 -0.120 0.118 0.473 66 V N 1.476 121.106 119.914 -0.474 0.000 2.332 66 V HA -0.555 3.164 4.120 -0.668 0.000 0.248 66 V C 2.067 177.798 176.094 -0.606 0.000 1.055 66 V CA 4.969 66.838 62.300 -0.718 0.000 1.038 66 V CB -0.209 30.939 31.823 -1.127 0.000 0.651 66 V HN -0.258 7.502 8.190 -0.526 0.115 0.450 67 Y N -2.891 117.119 120.300 -0.483 0.000 2.274 67 Y HA -0.382 3.917 4.550 -0.419 0.000 0.290 67 Y C 1.056 176.795 175.900 -0.268 0.000 1.145 67 Y CA 3.393 61.274 58.100 -0.364 0.000 1.203 67 Y CB -0.174 38.125 38.460 -0.268 0.000 0.984 67 Y HN 0.099 8.244 8.280 -0.212 0.008 0.533 68 N N -2.380 116.270 118.700 -0.082 0.000 2.405 68 N HA -0.007 4.706 4.740 -0.045 0.000 0.175 68 N C 2.016 177.461 175.510 -0.108 0.000 1.051 68 N CA 1.458 54.465 53.050 -0.072 0.000 0.899 68 N CB 0.837 39.294 38.487 -0.051 0.000 1.000 68 N HN -0.548 7.627 8.380 -0.106 0.141 0.451 69 L N 0.011 121.131 121.223 -0.172 0.000 2.187 69 L HA -0.192 4.091 4.340 -0.096 0.000 0.213 69 L C 1.013 177.796 176.870 -0.145 0.000 1.100 69 L CA 3.288 58.034 54.840 -0.157 0.000 0.765 69 L CB -0.544 41.383 42.059 -0.219 0.000 0.904 69 L HN 0.249 8.135 8.230 -0.229 0.207 0.437 70 R N -2.433 117.953 120.500 -0.191 0.000 2.323 70 R HA -0.133 4.132 4.340 -0.126 0.000 0.198 70 R C 0.544 176.792 176.300 -0.087 0.000 0.988 70 R CA 1.929 57.940 56.100 -0.149 0.000 1.041 70 R CB 0.100 30.279 30.300 -0.202 0.000 0.926 70 R HN -0.477 7.619 8.270 -0.247 0.026 0.476 71 M N -3.232 116.324 119.600 -0.073 0.000 2.338 71 M HA 0.075 4.533 4.480 -0.038 0.000 0.276 71 M C 0.234 176.515 176.300 -0.031 0.000 1.057 71 M CA -0.517 54.757 55.300 -0.044 0.000 1.079 71 M CB 1.011 33.589 32.600 -0.037 0.000 1.547 71 M HN -0.066 7.948 8.290 -0.087 0.224 0.549 72 N N 2.392 121.072 118.700 -0.034 0.000 3.210 72 N HA 0.001 4.734 4.740 -0.013 0.000 0.314 72 N C -0.892 174.612 175.510 -0.009 0.000 1.291 72 N CA 0.117 53.157 53.050 -0.018 0.000 1.202 72 N CB -1.944 36.534 38.487 -0.014 0.000 1.475 72 N HN -0.353 7.882 8.380 -0.050 0.115 0.554 73 L N 1.811 123.029 121.223 -0.008 0.000 2.358 73 L HA 0.124 4.466 4.340 0.003 0.000 0.274 73 L C -0.211 176.664 176.870 0.008 0.000 1.136 73 L CA -0.892 53.949 54.840 0.001 0.000 0.970 73 L CB -1.167 40.892 42.059 -0.000 0.000 1.314 73 L HN -0.036 8.099 8.230 -0.012 0.088 0.427 74 G N 2.249 111.057 108.800 0.013 0.000 2.404 74 G HA2 -0.054 3.913 3.960 0.011 0.000 0.289 74 G HA3 -0.054 3.917 3.960 0.019 0.000 0.289 74 G C -0.279 174.635 174.900 0.023 0.000 1.074 74 G CA 0.420 45.529 45.100 0.016 0.000 1.210 74 G HN 0.034 8.332 8.290 0.014 0.000 0.434 75 G N 3.466 112.278 108.800 0.021 0.000 3.876 75 G HA2 -0.099 3.885 3.960 0.039 0.000 0.249 75 G HA3 -0.099 3.888 3.960 0.044 0.000 0.249 75 G C -1.671 173.240 174.900 0.018 0.000 3.894 75 G CA 0.138 45.258 45.100 0.033 0.000 0.527 75 G HN -0.343 7.955 8.290 0.012 0.000 0.244 76 T N 0.519 115.072 114.554 -0.001 0.000 2.853 76 T HA -0.032 4.298 4.350 -0.034 0.000 0.298 76 T C 1.147 175.801 174.700 -0.077 0.000 0.978 76 T CA 0.139 62.220 62.100 -0.033 0.000 1.152 76 T CB 0.359 69.207 68.868 -0.033 0.000 0.914 76 T HN -0.297 7.946 8.240 0.005 0.000 0.539 77 G N 6.975 115.695 108.800 -0.133 0.000 4.013 77 G HA2 -0.225 3.544 3.960 -0.318 0.000 0.255 77 G HA3 -0.225 3.491 3.960 -0.406 0.000 0.255 77 G C -0.762 173.938 174.900 -0.334 0.000 1.765 77 G CA -0.254 44.657 45.100 -0.315 0.000 1.396 77 G HN 0.193 8.424 8.290 -0.099 0.000 0.605 78 F N 5.403 125.353 119.950 0.001 0.000 2.404 78 F HA 0.189 4.716 4.527 0.000 0.000 0.358 78 F C -0.554 175.246 175.800 0.001 0.000 1.120 78 F CA -0.663 57.338 58.000 0.001 0.000 1.144 78 F CB 0.265 39.266 39.000 0.002 0.000 1.133 78 F HN -0.131 8.105 8.300 -0.106 0.000 0.495 79 Q N 0.000 119.900 119.800 0.166 0.000 2.315 79 Q HA 0.000 4.389 4.340 0.081 0.000 0.214 79 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 79 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 79 Q HN 0.000 8.372 8.270 0.170 0.000 0.481