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 1il8_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKELRcQcIK TYSKPFHPKF IKELRVIESG PHcANTEIIV KLSDGRELcL DATA SEQUENCE DPKENWVQRV VEKFLKRAEN S 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 2 A HA 0.000 4.329 4.320 0.015 0.000 0.000 2 A C 0.000 177.590 177.584 0.011 0.000 0.000 2 A CA 0.000 52.044 52.037 0.011 0.000 0.000 2 A CB 0.000 19.006 19.000 0.010 0.000 0.000 3 K N 0.666 121.073 120.400 0.012 0.000 2.642 3 K HA 0.174 4.499 4.320 0.009 0.000 0.214 3 K C -0.401 176.207 176.600 0.012 0.000 1.451 3 K CA 0.143 56.436 56.287 0.010 0.000 0.917 3 K CB 0.662 33.167 32.500 0.009 0.000 1.779 3 K HN 0.081 8.340 8.250 0.014 0.000 0.447 4 E N 0.375 120.584 120.200 0.015 0.000 2.278 4 E HA 0.195 4.555 4.350 0.016 0.000 0.272 4 E C -1.590 175.025 176.600 0.026 0.000 0.890 4 E CA -0.058 56.352 56.400 0.018 0.000 0.770 4 E CB 1.637 31.346 29.700 0.014 0.000 1.212 4 E HN -0.147 8.223 8.360 0.015 0.000 0.415 5 L N 2.476 123.720 121.223 0.035 0.000 2.410 5 L HA 0.179 4.552 4.340 0.054 0.000 0.270 5 L C -0.372 176.535 176.870 0.062 0.000 0.983 5 L CA -0.171 54.705 54.840 0.060 0.000 0.822 5 L CB 1.685 43.797 42.059 0.088 0.000 1.285 5 L HN 0.060 8.308 8.230 0.029 0.000 0.409 6 R N 1.531 122.075 120.500 0.073 0.000 2.536 6 R HA 0.255 4.611 4.340 0.026 0.000 0.279 6 R C -0.643 175.717 176.300 0.100 0.000 1.001 6 R CA -1.979 54.155 56.100 0.057 0.000 1.027 6 R CB 0.422 30.750 30.300 0.047 0.000 1.096 6 R HN 0.013 8.328 8.270 0.074 0.000 0.502 7 c N 0.383 118.992 118.600 0.015 0.000 2.727 7 c HA -0.095 4.373 4.570 -0.309 -0.083 0.401 7 c C 0.991 175.186 174.090 0.174 0.000 1.294 7 c CA 0.363 56.671 56.329 -0.036 0.000 2.134 7 c CB 0.193 42.643 42.510 -0.100 0.000 2.724 7 c HN 0.313 8.536 8.230 -0.011 0.000 0.677 8 Q N 0.135 120.115 119.800 0.299 0.000 2.226 8 Q HA -0.199 4.240 4.340 0.166 0.000 0.204 8 Q C -0.096 175.963 176.000 0.097 0.000 0.975 8 Q CA 2.320 58.243 55.803 0.200 0.000 0.866 8 Q CB 0.316 29.174 28.738 0.200 0.000 0.915 8 Q HN 0.313 8.818 8.270 0.326 -0.039 0.440 9 c N -1.733 116.911 118.600 0.072 0.000 2.316 9 c HA 0.253 4.852 4.570 0.048 0.000 0.324 9 c C -0.240 173.871 174.090 0.034 0.000 1.226 9 c CA -0.308 56.049 56.329 0.047 0.000 1.450 9 c CB -0.767 41.768 42.510 0.042 0.000 2.123 9 c HN -0.282 8.219 8.230 0.067 -0.231 0.454 10 I N 3.157 123.749 120.570 0.036 0.000 2.867 10 I HA 0.042 4.223 4.170 0.019 0.000 0.265 10 I C 0.458 176.595 176.117 0.033 0.000 1.162 10 I CA 0.707 62.024 61.300 0.028 0.000 1.471 10 I CB 0.617 38.633 38.000 0.028 0.000 1.123 10 I HN 0.271 8.506 8.210 0.040 0.000 0.440 11 K N -1.436 118.991 120.400 0.045 0.000 2.313 11 K HA 0.218 4.567 4.320 0.049 0.000 0.235 11 K C -1.838 174.813 176.600 0.084 0.000 1.035 11 K CA -0.883 55.439 56.287 0.058 0.000 0.868 11 K CB 2.142 34.678 32.500 0.060 0.000 1.232 11 K HN -0.443 7.836 8.250 0.047 0.000 0.459 12 T N -3.369 111.251 114.554 0.110 0.000 2.804 12 T HA 0.268 4.881 4.350 0.168 -0.162 0.290 12 T C -1.703 173.154 174.700 0.262 0.000 1.099 12 T CA -1.418 60.783 62.100 0.169 0.000 1.011 12 T CB 2.166 71.118 68.868 0.139 0.000 1.291 12 T HN -0.060 8.237 8.240 0.095 0.000 0.523 13 Y N 3.121 123.530 120.300 0.183 0.000 2.353 13 Y HA 0.102 4.735 4.550 0.139 0.000 0.340 13 Y C -0.287 175.794 175.900 0.302 0.000 0.972 13 Y CA -0.883 57.352 58.100 0.224 0.000 1.157 13 Y CB 1.345 39.985 38.460 0.301 0.000 1.157 13 Y HN -0.325 8.210 8.280 0.424 0.000 0.495 14 S N 4.672 120.323 115.700 -0.080 0.000 2.582 14 S HA 0.082 4.673 4.470 0.202 0.000 0.249 14 S C -0.571 173.904 174.600 -0.209 0.000 1.072 14 S CA 0.211 58.402 58.200 -0.015 0.000 1.115 14 S CB 0.187 63.360 63.200 -0.045 0.000 0.790 14 S HN 0.250 8.377 8.310 -0.306 0.000 0.459 15 K N 1.370 121.586 120.400 -0.308 0.000 2.690 15 K HA 0.258 4.366 4.320 -0.352 0.000 0.243 15 K C -2.754 173.622 176.600 -0.373 0.000 0.982 15 K CA -2.855 53.223 56.287 -0.350 0.000 0.955 15 K CB 1.106 33.386 32.500 -0.366 0.000 1.185 15 K HN -0.556 7.515 8.250 -0.137 0.097 0.467 16 P HA -0.018 3.089 4.420 -2.189 0.000 0.266 16 P C -1.174 175.953 177.300 -0.287 0.000 1.195 16 P CA 0.130 62.489 63.100 -1.236 0.000 0.768 16 P CB 0.210 31.220 31.700 -1.149 0.000 0.838 17 F N -0.058 119.852 119.950 -0.067 0.000 2.922 17 F HA 0.452 5.042 4.527 0.105 0.000 0.345 17 F C -1.826 174.117 175.800 0.239 0.000 1.209 17 F CA -2.390 55.687 58.000 0.128 0.000 1.018 17 F CB 1.831 40.925 39.000 0.157 0.000 1.472 17 F HN -0.268 7.460 8.300 -0.952 0.000 0.521 18 H N 1.090 120.509 119.070 0.582 0.000 2.524 18 H HA 0.515 5.181 4.556 0.183 0.000 0.353 18 H C -1.367 174.251 175.328 0.484 0.000 1.136 18 H CA -2.132 54.132 56.048 0.361 0.000 1.193 18 H CB 3.545 33.456 29.762 0.249 0.000 1.558 18 H HN 0.024 8.908 8.280 1.005 0.000 0.515 19 P HA -0.213 4.449 4.420 0.403 0.000 0.226 19 P C 1.097 178.608 177.300 0.351 0.000 1.146 19 P CA 1.350 64.639 63.100 0.315 0.000 0.773 19 P CB 0.157 31.981 31.700 0.207 0.000 0.772 20 K N -0.524 120.159 120.400 0.473 0.000 2.160 20 K HA -0.329 4.024 4.320 0.056 0.000 0.206 20 K C 0.968 177.439 176.600 -0.215 0.000 1.047 20 K CA 2.957 59.243 56.287 -0.001 0.000 0.930 20 K CB -0.266 31.997 32.500 -0.394 0.000 0.720 20 K HN -0.033 8.803 8.250 1.111 0.080 0.450 21 F N -6.234 113.824 119.950 0.180 0.000 2.754 21 F HA -0.025 4.521 4.527 0.032 0.000 0.297 21 F C -0.743 175.054 175.800 -0.005 0.000 1.122 21 F CA 0.478 58.506 58.000 0.046 0.000 1.400 21 F CB 0.628 39.610 39.000 -0.029 0.000 1.117 21 F HN -0.555 7.866 8.300 0.248 0.028 0.587 22 I N -1.341 119.336 120.570 0.179 0.000 2.342 22 I HA 0.025 4.295 4.170 -0.047 -0.128 0.291 22 I C -0.215 175.919 176.117 0.029 0.000 1.010 22 I CA -1.832 59.477 61.300 0.015 0.000 1.308 22 I CB -0.655 37.314 38.000 -0.051 0.000 1.400 22 I HN -0.274 7.869 8.210 0.248 0.216 0.488 23 K N 4.427 124.813 120.400 -0.023 0.000 2.474 23 K HA 0.199 4.663 4.320 0.240 0.000 0.202 23 K C -0.373 176.273 176.600 0.076 0.000 1.248 23 K CA -0.290 56.057 56.287 0.100 0.000 0.946 23 K CB 2.734 35.278 32.500 0.073 0.000 1.102 23 K HN 0.033 8.238 8.250 -0.075 0.000 0.541 24 E N -0.223 119.911 120.200 -0.109 0.000 2.275 24 E HA 0.159 4.548 4.350 0.065 0.000 0.270 24 E C -2.645 173.805 176.600 -0.250 0.000 0.882 24 E CA -0.837 55.514 56.400 -0.082 0.000 0.758 24 E CB 2.704 32.392 29.700 -0.019 0.000 1.195 24 E HN -0.585 7.682 8.360 -0.156 0.000 0.419 25 L N 4.371 125.476 121.223 -0.196 0.000 2.331 25 L HA 0.220 4.414 4.340 -0.245 0.000 0.275 25 L C -0.768 176.082 176.870 -0.033 0.000 1.022 25 L CA -0.470 54.263 54.840 -0.179 0.000 0.812 25 L CB 2.591 44.579 42.059 -0.117 0.000 1.257 25 L HN 0.388 8.616 8.230 -0.004 0.000 0.435 26 R N 4.117 124.599 120.500 -0.030 0.000 2.515 26 R HA 0.291 4.639 4.340 0.014 0.000 0.291 26 R C -2.511 173.794 176.300 0.008 0.000 1.046 26 R CA -0.760 55.340 56.100 -0.001 0.000 0.914 26 R CB 3.215 33.509 30.300 -0.010 0.000 1.191 26 R HN 0.656 8.896 8.270 -0.050 0.000 0.435 27 V N 3.826 123.752 119.914 0.020 0.000 2.444 27 V HA 0.343 4.608 4.120 0.018 -0.134 0.294 27 V C -0.759 175.352 176.094 0.028 0.000 1.022 27 V CA -0.547 61.766 62.300 0.022 0.000 0.850 27 V CB 1.758 33.596 31.823 0.024 0.000 0.992 27 V HN 0.265 8.470 8.190 0.025 0.000 0.426 28 I N 8.981 129.572 120.570 0.036 0.000 2.382 28 I HA 0.258 4.456 4.170 0.047 0.000 0.286 28 I C -1.400 174.751 176.117 0.056 0.000 1.002 28 I CA -1.135 60.198 61.300 0.055 0.000 1.135 28 I CB 2.316 40.368 38.000 0.085 0.000 1.288 28 I HN 0.554 8.784 8.210 0.034 0.000 0.448 29 E N 7.377 127.607 120.200 0.050 0.000 2.371 29 E HA 0.074 4.436 4.350 0.021 0.000 0.257 29 E C -0.462 176.167 176.600 0.047 0.000 1.134 29 E CA -1.244 55.177 56.400 0.035 0.000 0.919 29 E CB 1.651 31.367 29.700 0.026 0.000 1.025 29 E HN 0.309 8.697 8.360 0.047 0.000 0.438 30 S N 1.177 116.886 115.700 0.014 0.000 2.784 30 S HA -0.360 4.177 4.470 -0.055 -0.100 0.322 30 S C -0.070 174.557 174.600 0.044 0.000 1.234 30 S CA 1.044 59.240 58.200 -0.007 0.000 1.064 30 S CB 0.120 63.310 63.200 -0.017 0.000 0.787 30 S HN 0.144 8.456 8.310 0.004 0.000 0.506 31 G N 3.723 112.571 108.800 0.080 0.000 3.108 31 G HA2 0.309 4.346 3.960 0.128 0.000 0.268 31 G HA3 0.309 4.500 3.960 0.386 0.000 0.268 31 G C -1.876 173.137 174.900 0.189 0.000 1.361 31 G CA -1.769 43.457 45.100 0.211 0.000 1.047 31 G HN -0.035 8.142 8.290 -0.048 0.084 0.540 32 P HA -0.014 4.452 4.420 0.076 0.000 0.236 32 P C -0.912 176.489 177.300 0.169 0.000 1.172 32 P CA 1.298 64.474 63.100 0.126 0.000 0.759 32 P CB 0.046 31.794 31.700 0.080 0.000 0.843 33 H N -8.793 110.277 119.070 0.001 0.000 3.205 33 H HA 0.173 4.730 4.556 0.002 0.000 0.252 33 H C -1.874 173.455 175.328 0.002 0.000 1.015 33 H CA -1.477 54.572 56.048 0.002 0.000 1.192 33 H CB 0.402 30.166 29.762 0.002 0.000 1.474 33 H HN -0.093 8.447 8.280 0.641 0.125 0.484 34 c N 0.851 119.049 118.600 -0.671 0.000 2.535 34 c HA 0.202 4.567 4.570 -0.342 0.000 0.319 34 c C -1.652 172.308 174.090 -0.217 0.000 1.171 34 c CA -0.525 55.495 56.329 -0.514 0.000 1.394 34 c CB 1.696 43.756 42.510 -0.750 0.000 1.990 34 c HN -0.606 7.248 8.230 -0.406 0.132 0.466 35 A N 5.940 128.682 122.820 -0.131 0.000 2.462 35 A HA 0.189 4.477 4.320 -0.053 0.000 0.261 35 A C -1.504 176.046 177.584 -0.057 0.000 1.323 35 A CA 0.274 52.270 52.037 -0.068 0.000 0.913 35 A CB -0.101 18.872 19.000 -0.046 0.000 1.028 35 A HN 0.770 8.842 8.150 -0.130 0.000 0.511 36 N N -2.034 116.622 118.700 -0.073 0.000 3.630 36 N HA 0.292 5.010 4.740 -0.036 0.000 0.345 36 N C -2.439 173.047 175.510 -0.041 0.000 1.621 36 N CA -0.900 52.120 53.050 -0.049 0.000 0.678 36 N CB 1.663 40.121 38.487 -0.049 0.000 2.628 36 N HN -0.399 7.815 8.380 -0.110 0.100 0.616 37 T N 1.839 116.374 114.554 -0.032 0.000 2.893 37 T HA 0.296 4.768 4.350 -0.009 -0.127 0.293 37 T C -1.251 173.439 174.700 -0.016 0.000 1.027 37 T CA -0.687 61.402 62.100 -0.017 0.000 0.988 37 T CB 1.743 70.603 68.868 -0.014 0.000 1.043 37 T HN -0.010 8.211 8.240 -0.033 0.000 0.461 38 E N 6.024 126.224 120.200 -0.001 0.000 2.263 38 E HA 0.394 4.741 4.350 -0.005 0.000 0.268 38 E C -2.114 174.492 176.600 0.010 0.000 0.884 38 E CA -1.123 55.279 56.400 0.005 0.000 0.766 38 E CB 3.774 33.484 29.700 0.017 0.000 1.196 38 E HN 0.312 8.678 8.360 0.010 0.000 0.416 39 I N 5.114 125.686 120.570 0.002 0.000 2.287 39 I HA 0.199 4.373 4.170 0.006 0.000 0.290 39 I C -1.370 174.753 176.117 0.009 0.000 1.069 39 I CA -0.215 61.087 61.300 0.002 0.000 1.237 39 I CB 0.197 38.189 38.000 -0.013 0.000 1.418 39 I HN 0.445 8.653 8.210 -0.005 0.000 0.481 40 I N 7.469 128.043 120.570 0.007 0.000 2.834 40 I HA 0.291 4.464 4.170 0.005 0.000 0.305 40 I C -1.627 174.474 176.117 -0.027 0.000 1.008 40 I CA -0.386 60.913 61.300 -0.002 0.000 1.273 40 I CB 2.371 40.371 38.000 0.000 0.000 1.432 40 I HN 0.739 8.884 8.210 0.010 0.070 0.557 41 V N 0.857 120.741 119.914 -0.050 0.000 3.188 41 V HA 0.482 4.622 4.120 -0.114 -0.088 0.305 41 V C -2.600 173.425 176.094 -0.116 0.000 1.232 41 V CA -2.520 59.722 62.300 -0.097 0.000 1.043 41 V CB 4.403 36.175 31.823 -0.084 0.000 1.068 41 V HN -0.010 8.152 8.190 -0.046 0.000 0.439 42 K N 3.407 123.725 120.400 -0.136 0.000 2.397 42 K HA 0.527 4.940 4.320 -0.112 -0.160 0.253 42 K C -1.666 174.865 176.600 -0.116 0.000 0.932 42 K CA -1.659 54.561 56.287 -0.112 0.000 0.795 42 K CB 3.745 36.200 32.500 -0.074 0.000 1.159 42 K HN 0.600 8.748 8.250 -0.170 0.000 0.424 43 L N 3.535 124.690 121.223 -0.114 0.000 2.357 43 L HA 0.600 5.090 4.340 -0.059 -0.186 0.273 43 L C 1.911 178.766 176.870 -0.025 0.000 1.080 43 L CA -1.645 53.149 54.840 -0.077 0.000 0.803 43 L CB 1.041 43.026 42.059 -0.123 0.000 1.174 43 L HN 0.544 8.592 8.230 -0.124 0.108 0.443 44 S N 4.290 120.003 115.700 0.021 0.000 2.407 44 S HA -0.461 4.022 4.470 0.021 0.000 0.235 44 S C 0.648 175.259 174.600 0.019 0.000 1.036 44 S CA 3.235 61.453 58.200 0.030 0.000 1.013 44 S CB 0.143 63.376 63.200 0.055 0.000 0.820 44 S HN 0.074 8.412 8.310 0.048 0.000 0.476 45 D N -2.185 118.226 120.400 0.017 0.000 2.389 45 D HA -0.147 4.501 4.640 0.013 0.000 0.221 45 D C 0.901 177.192 176.300 -0.014 0.000 0.974 45 D CA -0.015 53.986 54.000 0.002 0.000 0.923 45 D CB -0.570 40.221 40.800 -0.015 0.000 0.892 45 D HN -0.434 7.926 8.370 0.027 0.025 0.518 46 G N -0.398 108.390 108.800 -0.019 0.000 2.142 46 G HA2 -0.481 3.467 3.960 -0.020 0.000 0.225 46 G HA3 -0.481 3.469 3.960 -0.016 0.000 0.225 46 G C -0.936 173.941 174.900 -0.037 0.000 1.015 46 G CA 0.013 45.100 45.100 -0.023 0.000 0.716 46 G HN 0.187 8.240 8.290 -0.018 0.227 0.508 47 R N -1.733 118.733 120.500 -0.057 0.000 2.828 47 R HA 0.295 4.600 4.340 -0.058 0.000 0.264 47 R C -2.285 173.961 176.300 -0.091 0.000 1.022 47 R CA -1.777 54.279 56.100 -0.075 0.000 1.021 47 R CB 2.669 32.909 30.300 -0.101 0.000 1.163 47 R HN -0.351 8.042 8.270 -0.060 -0.159 0.494 48 E N 1.615 121.762 120.200 -0.089 0.000 2.263 48 E HA 0.817 5.267 4.350 -0.106 -0.164 0.268 48 E C -1.633 174.909 176.600 -0.097 0.000 0.884 48 E CA -1.091 55.255 56.400 -0.089 0.000 0.766 48 E CB 2.288 31.956 29.700 -0.054 0.000 1.196 48 E HN 0.147 8.461 8.360 -0.077 0.000 0.416 49 L N 2.392 123.540 121.223 -0.125 0.000 2.183 49 L HA 0.489 4.792 4.340 -0.062 0.000 0.253 49 L C -1.837 175.010 176.870 -0.039 0.000 1.048 49 L CA -1.265 53.509 54.840 -0.109 0.000 0.890 49 L CB 4.429 46.320 42.059 -0.279 0.000 1.476 49 L HN -0.042 8.105 8.230 -0.139 0.000 0.455 50 c N -1.523 117.092 118.600 0.025 0.000 2.482 50 c HA 0.332 4.924 4.570 0.037 0.000 0.317 50 c C -1.372 172.796 174.090 0.129 0.000 1.197 50 c CA -0.678 55.688 56.329 0.062 0.000 1.432 50 c CB 0.763 43.311 42.510 0.062 0.000 2.062 50 c HN 0.074 8.336 8.230 0.053 0.000 0.471 51 L N 1.659 122.946 121.223 0.106 0.000 2.334 51 L HA 0.399 4.880 4.340 0.236 0.000 0.270 51 L C -1.468 175.414 176.870 0.021 0.000 1.018 51 L CA -1.238 53.674 54.840 0.120 0.000 0.811 51 L CB 2.207 44.317 42.059 0.085 0.000 1.271 51 L HN 0.010 8.279 8.230 0.066 0.000 0.443 52 D N 0.300 120.680 120.400 -0.034 0.000 2.427 52 D HA 0.363 4.982 4.640 -0.036 0.000 0.226 52 D C -0.789 175.406 176.300 -0.175 0.000 1.076 52 D CA -3.807 50.151 54.000 -0.069 0.000 0.849 52 D CB 1.768 42.553 40.800 -0.024 0.000 1.052 52 D HN 0.273 8.620 8.370 -0.038 0.000 0.515 53 P HA -0.136 4.161 4.420 -0.206 0.000 0.234 53 P C -0.518 176.689 177.300 -0.155 0.000 1.162 53 P CA 0.703 63.709 63.100 -0.156 0.000 0.759 53 P CB 0.071 31.714 31.700 -0.094 0.000 0.813 54 K N -3.529 116.790 120.400 -0.134 0.000 2.432 54 K HA -0.119 4.151 4.320 -0.084 0.000 0.196 54 K C 0.127 176.646 176.600 -0.137 0.000 1.038 54 K CA 0.510 56.736 56.287 -0.102 0.000 0.986 54 K CB 0.376 32.842 32.500 -0.058 0.000 0.782 54 K HN -0.572 7.716 8.250 -0.121 -0.111 0.485 55 E N -0.595 119.448 120.200 -0.261 0.000 2.191 55 E HA 0.115 4.369 4.350 -0.161 0.000 0.278 55 E C -0.101 176.240 176.600 -0.433 0.000 0.972 55 E CA -0.647 55.535 56.400 -0.363 0.000 0.804 55 E CB 1.155 30.455 29.700 -0.667 0.000 1.110 55 E HN -0.226 7.781 8.360 -0.315 0.164 0.394 56 N N 3.539 122.107 118.700 -0.220 0.000 2.142 56 N HA -0.224 4.435 4.740 -0.136 0.000 0.186 56 N C 1.385 176.814 175.510 -0.134 0.000 1.023 56 N CA 3.158 56.130 53.050 -0.129 0.000 0.852 56 N CB 0.117 38.599 38.487 -0.009 0.000 0.998 56 N HN 0.562 8.883 8.380 -0.098 0.000 0.424 57 W N -4.581 116.691 121.300 -0.045 0.000 2.421 57 W HA -0.134 4.480 4.660 -0.077 0.000 0.270 57 W C 0.775 177.222 176.519 -0.119 0.000 1.233 57 W CA 0.909 58.206 57.345 -0.080 0.000 1.226 57 W CB -1.105 28.306 29.460 -0.081 0.000 1.121 57 W HN -0.152 8.043 8.180 0.026 0.000 0.579 58 V N 1.868 121.228 119.914 -0.925 0.000 2.488 58 V HA -0.422 3.269 4.120 -0.715 0.000 0.246 58 V C 2.114 178.010 176.094 -0.330 0.000 1.046 58 V CA 3.491 65.299 62.300 -0.819 0.000 1.053 58 V CB -0.183 31.041 31.823 -0.998 0.000 0.679 58 V HN -0.731 6.557 8.190 -1.244 0.155 0.458 59 Q N -1.505 118.134 119.800 -0.268 0.000 2.364 59 Q HA -0.277 3.992 4.340 -0.118 0.000 0.207 59 Q C 2.537 178.491 176.000 -0.076 0.000 0.970 59 Q CA 2.932 58.654 55.803 -0.135 0.000 0.888 59 Q CB -0.282 28.388 28.738 -0.113 0.000 0.951 59 Q HN -0.441 7.545 8.270 -0.334 0.084 0.469 60 R N -0.512 119.948 120.500 -0.066 0.000 2.055 60 R HA -0.188 4.139 4.340 -0.020 0.000 0.221 60 R C 2.023 178.305 176.300 -0.030 0.000 1.154 60 R CA 3.441 59.526 56.100 -0.024 0.000 0.975 60 R CB 0.384 30.689 30.300 0.009 0.000 0.869 60 R HN -0.561 7.490 8.270 -0.092 0.164 0.437 61 V N -1.339 118.547 119.914 -0.046 0.000 2.469 61 V HA -0.352 3.698 4.120 -0.117 0.000 0.251 61 V C 1.765 177.857 176.094 -0.003 0.000 1.064 61 V CA 3.753 65.999 62.300 -0.088 0.000 1.066 61 V CB -0.691 30.993 31.823 -0.232 0.000 0.667 61 V HN -0.130 8.048 8.190 -0.019 0.000 0.461 62 V N 0.031 119.944 119.914 -0.001 0.000 2.379 62 V HA -0.424 3.771 4.120 0.124 0.000 0.245 62 V C 1.474 177.633 176.094 0.108 0.000 1.044 62 V CA 4.287 66.629 62.300 0.071 0.000 1.036 62 V CB -0.523 31.309 31.823 0.015 0.000 0.664 62 V HN -0.376 7.766 8.190 -0.051 0.017 0.453 63 E N 0.320 120.546 120.200 0.042 0.000 2.077 63 E HA -0.414 3.961 4.350 0.041 0.000 0.193 63 E C 2.217 178.842 176.600 0.042 0.000 0.989 63 E CA 3.427 59.847 56.400 0.035 0.000 0.800 63 E CB -0.361 29.342 29.700 0.004 0.000 0.746 63 E HN -0.637 7.547 8.360 0.006 0.180 0.452 64 K N -1.288 119.134 120.400 0.037 0.000 2.057 64 K HA -0.326 3.996 4.320 0.004 0.000 0.207 64 K C 2.158 178.796 176.600 0.063 0.000 1.049 64 K CA 3.110 59.411 56.287 0.024 0.000 0.931 64 K CB -0.157 32.331 32.500 -0.021 0.000 0.714 64 K HN -0.069 8.189 8.250 0.022 0.005 0.440 65 F N 1.126 121.072 119.950 -0.007 0.000 2.126 65 F HA -0.397 4.145 4.527 0.026 0.000 0.299 65 F C 1.359 177.168 175.800 0.014 0.000 1.096 65 F CA 3.570 61.582 58.000 0.019 0.000 1.255 65 F CB -0.148 38.877 39.000 0.042 0.000 0.997 65 F HN -0.698 7.670 8.300 0.241 0.077 0.479 66 L N -1.413 119.786 121.223 -0.039 0.000 2.056 66 L HA -0.519 3.663 4.340 -0.263 0.000 0.207 66 L C 2.033 178.808 176.870 -0.159 0.000 1.078 66 L CA 3.391 58.148 54.840 -0.138 0.000 0.749 66 L CB -0.250 41.812 42.059 0.005 0.000 0.901 66 L HN -0.385 7.934 8.230 0.151 0.002 0.433 67 K N -1.603 118.743 120.400 -0.090 0.000 2.211 67 K HA -0.335 3.945 4.320 -0.067 0.000 0.203 67 K C 2.608 179.148 176.600 -0.100 0.000 1.050 67 K CA 3.183 59.426 56.287 -0.074 0.000 0.945 67 K CB -0.121 32.357 32.500 -0.036 0.000 0.732 67 K HN -0.201 7.956 8.250 -0.047 0.065 0.451 68 R N -0.640 119.775 120.500 -0.141 0.000 2.080 68 R HA -0.156 4.136 4.340 -0.081 0.000 0.222 68 R C 1.955 178.129 176.300 -0.210 0.000 1.107 68 R CA 2.960 58.978 56.100 -0.137 0.000 0.980 68 R CB 0.040 30.283 30.300 -0.095 0.000 0.879 68 R HN 0.181 8.130 8.270 -0.155 0.228 0.439 69 A N -1.473 121.110 122.820 -0.395 0.000 2.067 69 A HA -0.114 4.034 4.320 -0.285 0.000 0.219 69 A C 1.353 178.811 177.584 -0.210 0.000 1.158 69 A CA 2.317 54.127 52.037 -0.379 0.000 0.661 69 A CB -0.712 17.887 19.000 -0.670 0.000 0.801 69 A HN 0.230 7.943 8.150 -0.545 0.110 0.452 70 E N -1.105 118.988 120.200 -0.178 0.000 2.086 70 E HA -0.241 4.054 4.350 -0.093 0.000 0.190 70 E C 1.724 178.279 176.600 -0.076 0.000 0.975 70 E CA 1.171 57.508 56.400 -0.104 0.000 0.813 70 E CB 0.412 30.061 29.700 -0.085 0.000 0.768 70 E HN -0.293 7.908 8.360 -0.206 0.035 0.457 71 N N -1.351 117.304 118.700 -0.075 0.000 2.309 71 N HA -0.137 4.579 4.740 -0.041 0.000 0.182 71 N C 0.763 176.245 175.510 -0.047 0.000 1.018 71 N CA 1.007 54.026 53.050 -0.051 0.000 0.876 71 N CB 0.644 39.105 38.487 -0.043 0.000 0.972 71 N HN -0.575 7.750 8.380 -0.092 0.000 0.434 72 S N 0.000 115.664 115.700 -0.061 0.000 0.000 72 S HA 0.000 4.448 4.470 -0.036 0.000 0.000 72 S CA 0.000 58.172 58.200 -0.047 0.000 0.000 72 S CB 0.000 63.165 63.200 -0.059 0.000 0.000 72 S HN 0.000 8.233 8.310 -0.083 0.027 0.000