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 2k8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE VASKAIFYHA GCPVCVSAEQ AVANAIDPSK YTVEIVHLGT DKARIAEAEK DATA SEQUENCE AGVKSVPALV IDGAAFHINF GAGIDDLKGS 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 V HA 0.000 4.108 4.120 -0.020 0.000 0.244 1 V C 0.000 176.069 176.094 -0.041 0.000 1.182 1 V CA 0.000 62.285 62.300 -0.026 0.000 1.235 1 V CB 0.000 31.808 31.823 -0.026 0.000 1.184 2 A N 0.872 123.660 122.820 -0.055 0.000 2.581 2 A HA 0.333 4.585 4.320 -0.114 0.000 0.290 2 A C -1.844 175.661 177.584 -0.131 0.000 1.119 2 A CA -0.281 51.699 52.037 -0.097 0.000 0.670 2 A CB 1.789 20.745 19.000 -0.073 0.000 1.280 2 A HN 0.164 8.287 8.150 -0.044 0.000 0.425 3 S N -0.766 114.776 115.700 -0.263 0.000 2.614 3 S HA 0.056 4.421 4.470 -0.176 0.000 0.265 3 S C -1.258 173.282 174.600 -0.100 0.000 1.303 3 S CA -0.110 57.916 58.200 -0.290 0.000 1.000 3 S CB 0.707 63.458 63.200 -0.749 0.000 0.935 3 S HN 0.322 8.415 8.310 -0.361 0.000 0.551 4 K N 1.632 122.043 120.400 0.017 0.000 2.235 4 K HA 0.160 4.534 4.320 0.090 0.000 0.266 4 K C -1.765 174.965 176.600 0.216 0.000 0.980 4 K CA -0.370 55.978 56.287 0.103 0.000 0.849 4 K CB 1.755 34.300 32.500 0.076 0.000 1.098 4 K HN 0.237 8.492 8.250 0.009 0.000 0.445 5 A N 7.851 130.809 122.820 0.230 0.000 2.466 5 A HA 0.854 5.580 4.320 0.261 -0.250 0.291 5 A C -1.765 175.941 177.584 0.203 0.000 1.234 5 A CA -1.640 50.548 52.037 0.252 0.000 0.752 5 A CB 2.127 21.293 19.000 0.276 0.000 1.153 5 A HN 0.641 8.901 8.150 0.183 0.000 0.458 6 I N 3.750 124.441 120.570 0.202 0.000 2.315 6 I HA 0.252 4.646 4.170 0.112 -0.157 0.291 6 I C -1.544 174.718 176.117 0.241 0.000 1.006 6 I CA -0.638 60.761 61.300 0.165 0.000 1.265 6 I CB 1.156 39.256 38.000 0.166 0.000 1.387 6 I HN 0.745 8.987 8.210 0.209 0.093 0.475 7 F N 9.711 129.669 119.950 0.013 0.000 2.308 7 F HA 0.638 5.456 4.527 0.151 -0.201 0.370 7 F C -1.846 173.989 175.800 0.058 0.000 1.100 7 F CA -2.666 55.387 58.000 0.088 0.000 1.108 7 F CB 2.034 41.089 39.000 0.092 0.000 1.293 7 F HN 0.788 9.067 8.300 0.194 0.137 0.478 8 Y N 8.064 128.223 120.300 -0.234 0.000 2.313 8 Y HA 0.582 5.275 4.550 -0.091 -0.198 0.332 8 Y C -1.050 174.697 175.900 -0.255 0.000 1.071 8 Y CA -0.796 57.195 58.100 -0.182 0.000 1.169 8 Y CB 1.153 39.535 38.460 -0.131 0.000 1.192 8 Y HN 0.752 9.057 8.280 0.041 0.000 0.487 9 H N -0.832 118.164 119.070 -0.124 0.000 3.037 9 H HA 0.403 4.870 4.556 -0.149 0.000 0.336 9 H C -2.208 173.003 175.328 -0.196 0.000 1.323 9 H CA -0.766 55.191 56.048 -0.152 0.000 1.159 9 H CB 2.980 32.660 29.762 -0.137 0.000 1.882 9 H HN 0.668 8.838 8.280 -0.183 0.000 0.535 10 A N 0.077 122.797 122.820 -0.168 0.000 2.423 10 A HA 0.180 4.172 4.320 -0.667 -0.072 0.246 10 A C 0.024 177.419 177.584 -0.316 0.000 1.278 10 A CA -0.818 50.990 52.037 -0.381 0.000 0.903 10 A CB 0.498 19.387 19.000 -0.185 0.000 0.997 10 A HN 0.897 9.053 8.150 0.011 0.000 0.510 11 G N -2.085 106.771 108.800 0.094 0.000 2.143 11 G HA2 -0.342 4.013 3.960 0.657 0.000 0.249 11 G HA3 -0.342 3.908 3.960 0.482 0.000 0.249 11 G C -0.369 174.670 174.900 0.231 0.000 0.981 11 G CA 0.006 45.341 45.100 0.392 0.000 0.665 11 G HN -0.179 8.311 8.290 0.465 0.079 0.528 12 C N 0.604 119.994 119.300 0.150 0.000 2.689 12 C HA 0.048 4.539 4.460 0.051 0.000 0.409 12 C C 0.333 175.358 174.990 0.057 0.000 1.293 12 C CA -2.698 56.358 59.018 0.064 0.000 2.136 12 C CB -1.216 26.527 27.740 0.005 0.000 2.719 12 C HN -0.422 7.856 8.230 0.163 0.050 0.644 13 P HA -0.238 4.201 4.420 0.033 0.000 0.215 13 P C 1.145 178.453 177.300 0.013 0.000 1.157 13 P CA 2.979 66.093 63.100 0.024 0.000 0.874 13 P CB -0.091 31.617 31.700 0.014 0.000 0.790 14 V N -3.636 116.280 119.914 0.002 0.000 2.407 14 V HA -0.307 3.818 4.120 0.010 0.000 0.248 14 V C 2.004 178.104 176.094 0.010 0.000 1.055 14 V CA 3.202 65.504 62.300 0.003 0.000 1.049 14 V CB -0.483 31.330 31.823 -0.016 0.000 0.662 14 V HN 0.094 8.281 8.190 -0.006 0.000 0.455 15 C N -0.863 118.437 119.300 -0.000 0.000 2.446 15 C HA -0.243 4.223 4.460 0.010 0.000 0.277 15 C C 2.217 177.151 174.990 -0.094 0.000 1.275 15 C CA 3.715 62.711 59.018 -0.037 0.000 1.727 15 C CB -1.589 26.137 27.740 -0.023 0.000 2.010 15 C HN -0.715 7.398 8.230 0.005 0.120 0.486 16 V N 1.223 121.102 119.914 -0.058 0.000 2.407 16 V HA -0.546 3.520 4.120 -0.091 0.000 0.248 16 V C 2.118 178.192 176.094 -0.033 0.000 1.055 16 V CA 5.039 67.312 62.300 -0.045 0.000 1.049 16 V CB -0.576 31.256 31.823 0.015 0.000 0.662 16 V HN 0.348 8.455 8.190 -0.008 0.078 0.455 17 S N 0.512 116.206 115.700 -0.010 0.000 2.368 17 S HA -0.370 4.093 4.470 -0.012 0.000 0.225 17 S C 2.089 176.684 174.600 -0.008 0.000 1.030 17 S CA 3.957 62.154 58.200 -0.005 0.000 0.999 17 S CB -0.735 62.470 63.200 0.008 0.000 0.844 17 S HN -0.283 8.019 8.310 -0.002 0.007 0.459 18 A N 0.824 123.662 122.820 0.030 0.000 1.929 18 A HA -0.173 4.168 4.320 0.034 0.000 0.216 18 A C 1.733 179.268 177.584 -0.082 0.000 1.176 18 A CA 3.016 55.092 52.037 0.066 0.000 0.628 18 A CB -0.718 18.432 19.000 0.249 0.000 0.816 18 A HN -0.446 7.652 8.150 0.045 0.078 0.444 19 E N -1.088 119.029 120.200 -0.138 0.000 2.028 19 E HA -0.480 3.354 4.350 -0.860 0.000 0.191 19 E C 1.782 178.234 176.600 -0.246 0.000 0.988 19 E CA 3.068 59.234 56.400 -0.390 0.000 0.799 19 E CB -0.032 29.520 29.700 -0.247 0.000 0.755 19 E HN 0.060 8.403 8.360 -0.029 0.000 0.447 20 Q N -1.660 118.061 119.800 -0.132 0.000 2.124 20 Q HA -0.249 4.039 4.340 -0.088 0.000 0.202 20 Q C 1.482 177.429 176.000 -0.089 0.000 0.977 20 Q CA 2.612 58.362 55.803 -0.089 0.000 0.850 20 Q CB 0.197 28.904 28.738 -0.051 0.000 0.901 20 Q HN -0.035 8.066 8.270 -0.103 0.108 0.429 21 A N -2.215 120.552 122.820 -0.089 0.000 1.896 21 A HA -0.007 4.275 4.320 -0.063 0.000 0.213 21 A C 1.759 179.283 177.584 -0.099 0.000 1.306 21 A CA 2.015 54.008 52.037 -0.074 0.000 0.626 21 A CB 0.624 19.596 19.000 -0.047 0.000 0.994 21 A HN -0.411 7.669 8.150 -0.088 0.017 0.475 22 V N -0.069 119.777 119.914 -0.113 0.000 2.270 22 V HA -0.501 3.560 4.120 -0.100 0.000 0.245 22 V C 1.951 177.928 176.094 -0.195 0.000 1.043 22 V CA 4.045 66.270 62.300 -0.125 0.000 1.014 22 V CB 0.030 31.804 31.823 -0.081 0.000 0.645 22 V HN -0.397 7.734 8.190 -0.099 0.000 0.447 23 A N -2.420 120.199 122.820 -0.335 0.000 2.121 23 A HA -0.222 3.885 4.320 -0.356 0.000 0.218 23 A C 1.176 178.616 177.584 -0.239 0.000 1.154 23 A CA 2.624 54.410 52.037 -0.418 0.000 0.679 23 A CB -0.765 17.733 19.000 -0.835 0.000 0.795 23 A HN -0.071 7.853 8.150 -0.378 0.000 0.458 24 N N -4.894 113.697 118.700 -0.181 0.000 2.392 24 N HA -0.074 4.604 4.740 -0.103 0.000 0.177 24 N C 0.032 175.491 175.510 -0.084 0.000 1.066 24 N CA 1.177 54.159 53.050 -0.113 0.000 0.895 24 N CB 1.006 39.438 38.487 -0.092 0.000 0.988 24 N HN -0.494 7.735 8.380 -0.191 0.037 0.457 25 A N -0.686 122.078 122.820 -0.093 0.000 2.072 25 A HA 0.012 4.298 4.320 -0.056 0.000 0.216 25 A C 0.298 177.842 177.584 -0.067 0.000 1.156 25 A CA 0.744 52.738 52.037 -0.072 0.000 0.701 25 A CB 0.667 19.622 19.000 -0.074 0.000 0.816 25 A HN -0.727 7.194 8.150 -0.116 0.159 0.458 26 I N 0.805 121.326 120.570 -0.083 0.000 2.471 26 I HA -0.163 3.970 4.170 -0.062 0.000 0.286 26 I C -1.496 174.613 176.117 -0.012 0.000 1.079 26 I CA 0.087 61.350 61.300 -0.062 0.000 1.398 26 I CB 0.402 38.346 38.000 -0.093 0.000 1.403 26 I HN -0.821 7.293 8.210 -0.107 0.032 0.530 27 D N 5.535 125.952 120.400 0.028 0.000 2.264 27 D HA 0.227 4.877 4.640 0.017 0.000 0.250 27 D C -0.846 175.497 176.300 0.072 0.000 1.113 27 D CA -2.687 51.337 54.000 0.039 0.000 0.871 27 D CB 0.689 41.512 40.800 0.038 0.000 1.167 27 D HN 0.037 8.431 8.370 0.040 0.000 0.447 28 P HA 0.080 4.749 4.420 0.068 -0.208 0.234 28 P C -0.687 176.635 177.300 0.037 0.000 1.167 28 P CA 1.605 64.733 63.100 0.048 0.000 0.763 28 P CB 0.197 31.913 31.700 0.025 0.000 0.835 29 S N -1.672 114.050 115.700 0.036 0.000 2.357 29 S HA -0.152 4.322 4.470 0.008 0.000 0.221 29 S C 0.809 175.413 174.600 0.007 0.000 1.031 29 S CA 3.081 61.292 58.200 0.018 0.000 0.982 29 S CB -0.228 62.983 63.200 0.018 0.000 0.853 29 S HN -0.030 8.215 8.310 0.042 0.089 0.458 30 K N -1.589 118.836 120.400 0.042 0.000 2.128 30 K HA -0.093 4.176 4.320 -0.086 0.000 0.202 30 K C -0.369 176.133 176.600 -0.164 0.000 1.050 30 K CA 2.244 58.520 56.287 -0.018 0.000 0.966 30 K CB 1.555 34.137 32.500 0.137 0.000 0.759 30 K HN -0.378 8.217 8.250 0.085 -0.294 0.454 31 Y N -2.564 117.742 120.300 0.009 0.000 2.338 31 Y HA 0.390 5.111 4.550 0.025 -0.156 0.333 31 Y C -0.657 175.252 175.900 0.015 0.000 0.968 31 Y CA -1.404 56.707 58.100 0.018 0.000 1.123 31 Y CB 2.449 40.923 38.460 0.023 0.000 1.165 31 Y HN -0.030 8.402 8.280 0.253 0.000 0.452 32 T N 8.881 123.507 114.554 0.120 0.000 2.738 32 T HA -0.022 4.369 4.350 0.068 0.000 0.294 32 T C -0.957 173.806 174.700 0.106 0.000 0.914 32 T CA 0.954 63.105 62.100 0.084 0.000 1.052 32 T CB -0.082 68.813 68.868 0.045 0.000 0.897 32 T HN 1.059 9.233 8.240 0.072 0.109 0.522 33 V N 9.068 129.033 119.914 0.085 0.000 2.387 33 V HA 0.111 4.534 4.120 0.111 -0.236 0.260 33 V C -0.290 175.842 176.094 0.062 0.000 1.054 33 V CA 0.299 62.644 62.300 0.075 0.000 0.967 33 V CB -0.316 31.518 31.823 0.018 0.000 1.036 33 V HN 0.445 8.675 8.190 0.068 0.000 0.481 34 E N 9.313 129.559 120.200 0.077 0.000 2.028 34 E HA 0.227 4.594 4.350 0.028 0.000 0.266 34 E C -0.987 175.633 176.600 0.034 0.000 0.962 34 E CA -1.608 54.815 56.400 0.038 0.000 0.784 34 E CB 0.687 30.398 29.700 0.018 0.000 1.114 34 E HN 0.639 8.948 8.360 0.105 0.114 0.414 35 I N 5.837 126.446 120.570 0.065 0.000 2.416 35 I HA 0.063 4.583 4.170 0.234 -0.210 0.288 35 I C -0.177 175.926 176.117 -0.023 0.000 1.051 35 I CA 0.201 61.579 61.300 0.131 0.000 1.375 35 I CB 0.691 38.827 38.000 0.227 0.000 1.407 35 I HN 0.209 8.452 8.210 0.055 0.000 0.516 36 V N 8.697 128.509 119.914 -0.169 0.000 2.350 36 V HA 0.229 4.256 4.120 -0.155 0.000 0.285 36 V C -1.910 174.063 176.094 -0.202 0.000 1.014 36 V CA -1.484 60.653 62.300 -0.273 0.000 0.831 36 V CB 1.946 33.364 31.823 -0.675 0.000 1.000 36 V HN 0.951 8.928 8.190 -0.156 0.119 0.433 37 H N 8.682 127.615 119.070 -0.230 0.000 2.800 37 H HA 0.338 4.806 4.556 -0.503 -0.214 0.291 37 H C 0.047 175.288 175.328 -0.145 0.000 1.076 37 H CA -0.091 55.788 56.048 -0.281 0.000 1.452 37 H CB 0.622 30.257 29.762 -0.211 0.000 1.461 37 H HN 0.526 8.814 8.280 0.013 0.000 0.488 38 L N 6.167 127.148 121.223 -0.404 0.000 2.700 38 L HA 0.260 4.554 4.340 -0.076 0.000 0.234 38 L C 0.073 176.794 176.870 -0.249 0.000 1.156 38 L CA -0.747 53.973 54.840 -0.199 0.000 0.946 38 L CB 0.005 42.007 42.059 -0.096 0.000 1.216 38 L HN 0.527 8.270 8.230 -0.603 0.125 0.493 39 G N -2.613 105.878 108.800 -0.515 0.000 3.440 39 G HA2 0.077 3.944 3.960 -0.155 0.000 0.263 39 G HA3 0.077 4.012 3.960 -0.311 -0.162 0.263 39 G C -0.773 174.169 174.900 0.070 0.000 1.236 39 G CA 0.597 45.556 45.100 -0.234 0.000 0.927 39 G HN -0.537 7.006 8.290 -1.111 0.081 0.530 40 T N -0.710 113.894 114.554 0.082 0.000 3.764 40 T HA -0.084 4.308 4.350 0.070 0.000 0.300 40 T C -1.195 173.536 174.700 0.052 0.000 0.943 40 T CA 0.336 62.492 62.100 0.094 0.000 1.151 40 T CB 1.002 69.950 68.868 0.134 0.000 1.116 40 T HN -0.604 7.547 8.240 0.025 0.105 0.483 41 D N 3.334 123.766 120.400 0.053 0.000 2.352 41 D HA 0.049 4.707 4.640 0.030 0.000 0.245 41 D C -0.240 176.072 176.300 0.021 0.000 1.224 41 D CA 0.144 54.165 54.000 0.034 0.000 0.879 41 D CB 0.365 41.188 40.800 0.038 0.000 1.057 41 D HN 0.015 8.431 8.370 0.077 0.000 0.491 42 K N 4.495 124.905 120.400 0.015 0.000 2.444 42 K HA 0.017 4.340 4.320 0.004 0.000 0.193 42 K C 0.733 177.340 176.600 0.011 0.000 1.024 42 K CA 0.779 57.071 56.287 0.009 0.000 1.077 42 K CB 0.091 32.594 32.500 0.005 0.000 0.833 42 K HN 0.216 8.476 8.250 0.017 0.000 0.517 43 A N -0.536 122.294 122.820 0.017 0.000 1.975 43 A HA -0.009 4.319 4.320 0.013 0.000 0.215 43 A C 1.868 179.468 177.584 0.027 0.000 1.170 43 A CA 2.047 54.095 52.037 0.018 0.000 0.656 43 A CB -0.146 18.865 19.000 0.018 0.000 0.821 43 A HN -0.060 8.261 8.150 0.019 -0.159 0.449 44 R N -1.710 118.814 120.500 0.040 0.000 2.280 44 R HA -0.262 4.122 4.340 0.072 0.000 0.207 44 R C 1.542 177.881 176.300 0.065 0.000 1.043 44 R CA 2.392 58.535 56.100 0.072 0.000 1.006 44 R CB -0.452 29.908 30.300 0.100 0.000 0.885 44 R HN -0.384 8.155 8.270 0.037 -0.247 0.467 45 I N -0.995 119.592 120.570 0.029 0.000 2.286 45 I HA -0.420 3.747 4.170 -0.004 0.000 0.248 45 I C 1.098 177.204 176.117 -0.019 0.000 1.115 45 I CA 3.556 64.856 61.300 -0.001 0.000 1.392 45 I CB -0.554 37.441 38.000 -0.008 0.000 1.065 45 I HN -0.058 8.003 8.210 0.024 0.163 0.418 46 A N -1.706 121.111 122.820 -0.006 0.000 2.019 46 A HA -0.214 4.342 4.320 -0.021 -0.248 0.219 46 A C 2.073 179.646 177.584 -0.019 0.000 1.164 46 A CA 2.536 54.565 52.037 -0.013 0.000 0.644 46 A CB -0.819 18.180 19.000 -0.003 0.000 0.805 46 A HN -0.432 7.713 8.150 0.004 0.007 0.449 47 E N -0.423 119.776 120.200 -0.002 0.000 2.072 47 E HA -0.292 4.059 4.350 0.001 0.000 0.190 47 E C 1.827 178.372 176.600 -0.092 0.000 0.982 47 E CA 2.454 58.856 56.400 0.003 0.000 0.803 47 E CB -0.200 29.550 29.700 0.083 0.000 0.755 47 E HN -0.211 8.017 8.360 0.017 0.143 0.453 48 A N -0.396 122.324 122.820 -0.167 0.000 1.908 48 A HA -0.348 3.473 4.320 -0.833 0.000 0.218 48 A C 2.128 179.552 177.584 -0.266 0.000 1.181 48 A CA 3.293 55.075 52.037 -0.425 0.000 0.627 48 A CB -1.010 17.779 19.000 -0.352 0.000 0.818 48 A HN 0.029 8.057 8.150 -0.071 0.080 0.445 49 E N -3.190 116.925 120.200 -0.141 0.000 2.070 49 E HA -0.413 3.886 4.350 -0.085 0.000 0.197 49 E C 2.170 178.718 176.600 -0.087 0.000 1.004 49 E CA 2.672 59.017 56.400 -0.092 0.000 0.805 49 E CB -0.164 29.502 29.700 -0.057 0.000 0.744 49 E HN -0.308 7.985 8.360 -0.112 0.000 0.451 50 K N -3.031 117.319 120.400 -0.084 0.000 2.243 50 K HA -0.111 4.179 4.320 -0.050 0.000 0.201 50 K C 1.131 177.686 176.600 -0.074 0.000 1.051 50 K CA 1.184 57.434 56.287 -0.061 0.000 0.970 50 K CB -0.024 32.454 32.500 -0.037 0.000 0.755 50 K HN -0.661 7.430 8.250 -0.086 0.108 0.465 51 A N -2.515 120.232 122.820 -0.122 0.000 2.067 51 A HA -0.144 4.137 4.320 -0.065 0.000 0.219 51 A C 0.034 177.535 177.584 -0.138 0.000 1.158 51 A CA 0.911 52.869 52.037 -0.131 0.000 0.661 51 A CB 0.360 19.220 19.000 -0.234 0.000 0.801 51 A HN -0.148 7.815 8.150 -0.157 0.093 0.452 52 G N -5.091 103.625 108.800 -0.141 0.000 2.175 52 G HA2 -0.181 3.742 3.960 -0.063 0.000 0.182 52 G HA3 -0.181 3.715 3.960 -0.107 0.000 0.182 52 G C -0.593 174.264 174.900 -0.071 0.000 1.003 52 G CA -0.552 44.489 45.100 -0.098 0.000 0.666 52 G HN -0.648 7.411 8.290 -0.148 0.142 0.506 53 V N 2.104 121.925 119.914 -0.155 0.000 2.370 53 V HA -0.248 3.896 4.120 0.040 0.000 0.257 53 V C -0.858 175.271 176.094 0.058 0.000 1.064 53 V CA 0.441 62.695 62.300 -0.076 0.000 0.975 53 V CB -1.925 29.672 31.823 -0.378 0.000 1.067 53 V HN -0.052 7.942 8.190 -0.249 0.046 0.485 54 K N 6.201 126.764 120.400 0.271 0.000 2.355 54 K HA 0.176 4.494 4.320 -0.002 0.000 0.198 54 K C -0.352 176.219 176.600 -0.049 0.000 1.039 54 K CA 0.136 56.435 56.287 0.019 0.000 1.075 54 K CB 1.397 33.859 32.500 -0.064 0.000 0.870 54 K HN 0.578 9.358 8.250 0.883 0.000 0.540 55 S N -1.714 113.999 115.700 0.020 0.000 2.625 55 S HA 0.249 4.755 4.470 0.028 -0.019 0.271 55 S C -2.026 172.689 174.600 0.191 0.000 1.161 55 S CA -0.702 57.538 58.200 0.066 0.000 0.820 55 S CB 4.044 67.273 63.200 0.048 0.000 1.137 55 S HN -0.550 7.912 8.310 0.329 0.045 0.470 56 V N -5.470 114.467 119.914 0.038 0.000 2.735 56 V HA 0.776 4.990 4.120 0.025 -0.079 0.310 56 V C -2.728 173.345 176.094 -0.035 0.000 1.061 56 V CA -4.602 57.699 62.300 0.002 0.000 0.913 56 V CB 2.550 34.356 31.823 -0.028 0.000 1.005 56 V HN 1.079 9.115 8.190 -0.069 0.113 0.428 57 P HA 0.670 5.152 4.420 -0.182 -0.171 0.286 57 P C -1.871 175.327 177.300 -0.170 0.000 1.261 57 P CA -1.531 61.455 63.100 -0.190 0.000 0.821 57 P CB 1.110 32.630 31.700 -0.301 0.000 1.013 58 A N 0.902 123.541 122.820 -0.302 0.000 2.330 58 A HA 0.320 4.677 4.320 -0.190 -0.152 0.313 58 A C -2.500 174.975 177.584 -0.181 0.000 1.124 58 A CA -1.568 50.327 52.037 -0.237 0.000 0.774 58 A CB 3.334 22.167 19.000 -0.278 0.000 1.198 58 A HN 0.889 8.801 8.150 -0.396 0.000 0.465 59 L N 5.910 127.153 121.223 0.033 0.000 2.272 59 L HA 0.393 5.065 4.340 0.350 -0.121 0.284 59 L C -1.554 175.440 176.870 0.206 0.000 1.045 59 L CA -1.341 53.661 54.840 0.270 0.000 0.842 59 L CB 1.553 43.855 42.059 0.406 0.000 1.224 59 L HN 0.787 8.918 8.230 0.041 0.124 0.430 60 V N 10.105 130.123 119.914 0.173 0.000 2.370 60 V HA 0.021 4.222 4.120 -0.024 -0.096 0.257 60 V C -1.035 175.163 176.094 0.174 0.000 1.064 60 V CA 0.792 63.155 62.300 0.104 0.000 0.975 60 V CB -0.685 31.216 31.823 0.130 0.000 1.067 60 V HN 1.245 9.461 8.190 0.228 0.110 0.485 61 I N 8.599 129.287 120.570 0.196 0.000 2.355 61 I HA 0.421 4.964 4.170 0.285 -0.203 0.288 61 I C -0.059 176.178 176.117 0.199 0.000 0.999 61 I CA -0.963 60.507 61.300 0.284 0.000 1.163 61 I CB 1.494 39.751 38.000 0.429 0.000 1.316 61 I HN 0.910 9.104 8.210 0.122 0.089 0.454 62 D N 8.538 129.037 120.400 0.166 0.000 2.945 62 D HA -0.395 4.298 4.640 0.089 0.000 0.225 62 D C 0.100 176.430 176.300 0.050 0.000 1.158 62 D CA 1.679 55.741 54.000 0.104 0.000 0.805 62 D CB -1.045 39.826 40.800 0.119 0.000 1.098 62 D HN 0.582 9.062 8.370 0.183 0.000 0.426 63 G N -5.466 103.354 108.800 0.033 0.000 2.234 63 G HA2 -0.412 3.549 3.960 0.000 0.000 0.235 63 G HA3 -0.412 3.542 3.960 -0.011 0.000 0.235 63 G C -1.182 173.666 174.900 -0.087 0.000 0.997 63 G CA -0.135 44.957 45.100 -0.013 0.000 0.623 63 G HN 0.279 8.571 8.290 0.062 0.036 0.514 64 A N 2.869 125.603 122.820 -0.144 0.000 2.310 64 A HA 0.165 4.301 4.320 -0.306 0.000 0.300 64 A C -1.565 175.690 177.584 -0.549 0.000 1.269 64 A CA -0.768 51.044 52.037 -0.375 0.000 0.909 64 A CB 0.353 19.054 19.000 -0.498 0.000 1.144 64 A HN -0.326 7.598 8.150 -0.070 0.184 0.540 65 A N 6.451 128.991 122.820 -0.466 0.000 2.415 65 A HA 0.097 4.293 4.320 -0.298 -0.055 0.309 65 A C -1.419 175.792 177.584 -0.622 0.000 1.356 65 A CA -1.301 50.458 52.037 -0.464 0.000 0.998 65 A CB -0.197 18.540 19.000 -0.438 0.000 1.145 65 A HN 0.519 8.451 8.150 -0.365 0.000 0.545 66 F N 4.593 124.430 119.950 -0.188 0.000 2.439 66 F HA -0.052 4.439 4.527 -0.060 0.000 0.356 66 F C -0.458 175.261 175.800 -0.135 0.000 1.161 66 F CA -0.747 57.188 58.000 -0.107 0.000 1.151 66 F CB 0.117 39.108 39.000 -0.014 0.000 1.222 66 F HN 0.745 8.872 8.300 -0.110 0.107 0.558 67 H N 6.343 125.517 119.070 0.173 0.000 3.157 67 H HA 0.142 4.940 4.556 0.090 -0.187 0.260 67 H C 0.143 175.565 175.328 0.157 0.000 1.232 67 H CA -0.010 56.116 56.048 0.131 0.000 1.488 67 H CB -1.305 28.530 29.762 0.122 0.000 1.548 67 H HN 0.355 8.719 8.280 0.141 0.000 0.487 68 I N 4.713 125.416 120.570 0.222 0.000 2.322 68 I HA -0.254 4.024 4.170 0.180 0.000 0.292 68 I C -1.065 175.152 176.117 0.166 0.000 1.060 68 I CA -0.401 61.012 61.300 0.189 0.000 1.309 68 I CB -0.414 37.701 38.000 0.191 0.000 1.415 68 I HN -0.485 7.832 8.210 0.179 0.000 0.492 69 N N 2.948 121.743 118.700 0.159 0.000 2.407 69 N HA -0.301 4.526 4.740 0.145 0.000 0.284 69 N C -1.011 174.598 175.510 0.165 0.000 1.508 69 N CA 0.581 53.716 53.050 0.142 0.000 0.779 69 N CB -0.112 38.432 38.487 0.095 0.000 0.916 69 N HN 0.180 8.656 8.380 0.160 0.000 0.474 70 F N 3.799 123.776 119.950 0.045 0.000 2.490 70 F HA -0.094 4.452 4.527 0.033 0.000 0.357 70 F C -0.022 175.789 175.800 0.019 0.000 1.166 70 F CA -0.037 57.979 58.000 0.026 0.000 1.116 70 F CB 0.095 39.096 39.000 0.003 0.000 1.171 70 F HN 0.053 8.538 8.300 0.309 0.000 0.576 71 G N 6.742 115.300 108.800 -0.403 0.000 2.599 71 G HA2 0.047 3.861 3.960 -0.244 0.000 0.210 71 G HA3 0.047 3.876 3.960 -0.218 0.000 0.210 71 G C -1.535 172.996 174.900 -0.614 0.000 1.177 71 G CA 0.283 45.161 45.100 -0.371 0.000 0.835 71 G HN 0.020 8.132 8.290 -0.298 0.000 0.575 72 A N -0.321 122.113 122.820 -0.644 0.000 2.498 72 A HA 0.389 4.337 4.320 -0.620 0.000 0.298 72 A C -2.243 175.046 177.584 -0.491 0.000 1.075 72 A CA -0.978 50.729 52.037 -0.549 0.000 0.714 72 A CB 2.816 21.669 19.000 -0.246 0.000 1.299 72 A HN -0.567 7.286 8.150 -0.495 0.000 0.407 73 G N -0.874 107.783 108.800 -0.239 0.000 2.511 73 G HA2 0.714 4.699 3.960 0.041 0.000 0.316 73 G HA3 0.714 4.765 3.960 0.151 0.000 0.316 73 G C -0.645 174.243 174.900 -0.020 0.000 1.210 73 G CA -1.640 43.464 45.100 0.008 0.000 0.969 73 G HN 0.707 9.346 8.290 -0.190 -0.463 0.492 74 I N -1.241 119.327 120.570 -0.003 0.000 2.614 74 I HA -0.316 3.837 4.170 -0.029 0.000 0.258 74 I C 0.652 176.760 176.117 -0.015 0.000 1.189 74 I CA 2.145 63.433 61.300 -0.019 0.000 1.462 74 I CB 0.298 38.283 38.000 -0.025 0.000 1.092 74 I HN 0.557 8.659 8.210 0.010 0.114 0.442 75 D N -0.950 119.450 120.400 -0.001 0.000 2.178 75 D HA -0.292 4.344 4.640 -0.005 0.000 0.202 75 D C 0.587 176.886 176.300 -0.002 0.000 0.974 75 D CA 3.548 57.549 54.000 0.001 0.000 0.841 75 D CB -0.552 40.256 40.800 0.014 0.000 0.953 75 D HN 0.161 8.513 8.370 0.012 0.025 0.478 76 D N -3.069 117.327 120.400 -0.007 0.000 2.269 76 D HA -0.125 4.510 4.640 -0.009 0.000 0.208 76 D C 1.058 177.342 176.300 -0.026 0.000 0.963 76 D CA 1.408 55.397 54.000 -0.019 0.000 0.864 76 D CB 0.251 41.024 40.800 -0.044 0.000 0.936 76 D HN -0.570 7.652 8.370 -0.004 0.145 0.505 77 L N -3.260 117.945 121.223 -0.029 0.000 2.477 77 L HA 0.015 4.336 4.340 -0.030 0.000 0.220 77 L C 0.278 177.136 176.870 -0.020 0.000 1.106 77 L CA 0.087 54.909 54.840 -0.029 0.000 0.851 77 L CB 0.609 42.646 42.059 -0.038 0.000 0.994 77 L HN -0.981 7.080 8.230 -0.029 0.152 0.462 78 K N 0.388 120.778 120.400 -0.016 0.000 2.184 78 K HA 0.018 4.331 4.320 -0.013 0.000 0.259 78 K C 0.520 177.114 176.600 -0.009 0.000 1.119 78 K CA -1.069 55.210 56.287 -0.013 0.000 0.991 78 K CB -1.148 31.345 32.500 -0.012 0.000 1.522 78 K HN -0.703 7.360 8.250 -0.016 0.177 0.405 79 G N 6.121 114.916 108.800 -0.008 0.000 2.607 79 G HA2 -0.038 3.919 3.960 -0.005 0.000 0.215 79 G HA3 -0.038 3.919 3.960 -0.005 0.000 0.215 79 G C -0.608 174.289 174.900 -0.005 0.000 1.275 79 G CA 0.901 45.998 45.100 -0.006 0.000 0.842 79 G HN -0.114 8.170 8.290 -0.009 0.000 0.555 80 S N 0.000 115.697 115.700 -0.004 0.000 2.498 80 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 80 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 80 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 80 S HN 0.000 8.307 8.310 -0.004 0.000 0.517