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 1emw_11_A DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEAREGA 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 4.500 4.480 0.033 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 V N 3.319 123.262 119.914 0.049 0.000 2.785 2 V HA 0.195 4.305 4.120 -0.016 0.000 0.300 2 V C -0.670 175.418 176.094 -0.010 0.000 1.062 2 V CA -0.954 61.355 62.300 0.015 0.000 1.029 2 V CB 1.239 33.115 31.823 0.089 0.000 1.024 2 V HN 0.523 8.756 8.190 0.072 0.000 0.477 3 K N 2.919 123.282 120.400 -0.062 0.000 2.513 3 K HA 0.399 4.911 4.320 -0.020 -0.204 0.251 3 K C -2.131 174.415 176.600 -0.089 0.000 0.939 3 K CA -1.135 55.122 56.287 -0.049 0.000 0.793 3 K CB 4.013 36.492 32.500 -0.035 0.000 1.241 3 K HN 0.615 8.803 8.250 -0.104 0.000 0.431 4 I N 4.113 124.646 120.570 -0.062 0.000 2.359 4 I HA 0.883 5.211 4.170 -0.136 -0.240 0.294 4 I C -1.071 175.015 176.117 -0.052 0.000 0.987 4 I CA -0.995 60.258 61.300 -0.079 0.000 1.225 4 I CB 2.017 39.997 38.000 -0.034 0.000 1.366 4 I HN -0.032 8.063 8.210 -0.023 0.101 0.466 5 R N 4.869 125.332 120.500 -0.061 0.000 3.006 5 R HA 0.486 4.785 4.340 -0.069 0.000 0.261 5 R C -2.398 173.866 176.300 -0.059 0.000 1.113 5 R CA -1.891 54.171 56.100 -0.062 0.000 0.973 5 R CB 2.578 32.845 30.300 -0.055 0.000 1.341 5 R HN 0.175 8.401 8.270 -0.073 0.000 0.437 6 L N -0.468 120.711 121.223 -0.073 0.000 2.290 6 L HA 0.352 4.865 4.340 0.011 -0.166 0.284 6 L C -0.449 176.427 176.870 0.011 0.000 1.078 6 L CA -0.370 54.456 54.840 -0.022 0.000 0.815 6 L CB 0.776 42.752 42.059 -0.138 0.000 1.162 6 L HN 0.245 8.418 8.230 -0.095 0.000 0.435 7 A N 5.965 128.739 122.820 -0.077 0.000 2.341 7 A HA 0.260 4.440 4.320 -0.232 0.000 0.326 7 A C -1.561 175.273 177.584 -1.250 0.000 1.402 7 A CA -1.271 50.521 52.037 -0.409 0.000 0.957 7 A CB 0.855 19.782 19.000 -0.121 0.000 1.151 7 A HN 1.030 9.123 8.150 -0.013 0.049 0.533 8 R N 6.525 126.513 120.500 -0.853 0.000 2.347 8 R HA -0.103 2.981 4.340 -2.094 0.000 0.304 8 R C -0.973 174.621 176.300 -1.176 0.000 1.072 8 R CA 0.545 55.857 56.100 -1.313 0.000 0.980 8 R CB -0.114 29.799 30.300 -0.646 0.000 0.986 8 R HN 0.295 8.328 8.270 -0.394 0.000 0.448 9 F N 5.992 125.588 119.950 -0.590 0.000 3.064 9 F HA 0.235 4.653 4.527 -0.182 0.000 0.353 9 F C -0.346 175.238 175.800 -0.360 0.000 1.393 9 F CA -1.025 56.781 58.000 -0.324 0.000 1.080 9 F CB 1.442 40.369 39.000 -0.121 0.000 1.619 9 F HN -0.497 7.036 8.300 -1.279 0.000 0.465 10 G N 0.886 109.781 108.800 0.158 0.000 3.341 10 G HA2 -0.229 4.035 3.960 0.507 0.000 0.374 10 G HA3 -0.229 3.809 3.960 0.130 0.000 0.374 10 G C 0.788 175.721 174.900 0.055 0.000 0.885 10 G CA -0.156 45.082 45.100 0.230 0.000 0.740 10 G HN 0.098 8.589 8.290 0.335 0.000 0.390 11 S N 4.007 119.770 115.700 0.106 0.000 2.383 11 S HA -0.193 4.255 4.470 -0.037 0.000 0.229 11 S C 0.107 174.532 174.600 -0.292 0.000 1.030 11 S CA 2.483 60.642 58.200 -0.068 0.000 1.002 11 S CB 0.558 63.793 63.200 0.058 0.000 0.829 11 S HN 0.363 8.890 8.310 0.361 0.000 0.467 12 K N -2.947 117.017 120.400 -0.727 0.000 3.310 12 K HA 0.167 4.298 4.320 -0.315 0.000 0.179 12 K C -1.776 174.385 176.600 -0.731 0.000 1.298 12 K CA 0.145 56.092 56.287 -0.567 0.000 0.711 12 K CB -1.227 31.047 32.500 -0.378 0.000 1.083 12 K HN -0.523 6.908 8.250 -1.351 0.008 0.493 13 H N 0.740 119.827 119.070 0.029 0.000 2.027 13 H HA 0.153 4.731 4.556 0.037 0.000 0.209 13 H C -0.514 174.852 175.328 0.064 0.000 0.903 13 H CA 0.243 56.322 56.048 0.050 0.000 1.078 13 H CB 0.996 30.803 29.762 0.074 0.000 1.248 13 H HN 0.026 8.157 8.280 -0.248 0.000 0.432 14 N N -0.374 118.475 118.700 0.249 0.000 2.264 14 N HA 0.358 5.173 4.740 0.126 0.000 0.288 14 N C -2.523 173.077 175.510 0.150 0.000 1.094 14 N CA -1.385 51.786 53.050 0.202 0.000 0.817 14 N CB 3.405 42.052 38.487 0.266 0.000 1.604 14 N HN -0.058 8.524 8.380 0.337 0.000 0.473 15 P HA 0.185 4.505 4.420 -0.168 0.000 0.268 15 P C -2.142 175.176 177.300 0.030 0.000 1.541 15 P CA 0.022 63.107 63.100 -0.025 0.000 1.093 15 P CB -0.780 30.940 31.700 0.033 0.000 1.551 16 H N 1.096 120.129 119.070 -0.062 0.000 2.782 16 H HA 0.355 5.004 4.556 0.018 -0.083 0.347 16 H C -2.344 172.938 175.328 -0.077 0.000 1.038 16 H CA -1.749 54.306 56.048 0.010 0.000 1.255 16 H CB 1.617 31.442 29.762 0.106 0.000 1.623 16 H HN -0.486 7.362 8.280 -0.720 0.000 0.525 17 Y N 1.633 121.877 120.300 -0.094 0.000 2.446 17 Y HA 0.642 5.122 4.550 -0.502 -0.231 0.338 17 Y C -0.642 175.254 175.900 -0.008 0.000 1.055 17 Y CA -1.994 56.012 58.100 -0.157 0.000 1.101 17 Y CB 3.334 41.744 38.460 -0.083 0.000 1.221 17 Y HN 0.994 9.414 8.280 0.371 0.083 0.460 18 R N -0.137 120.530 120.500 0.278 0.000 2.598 18 R HA 0.229 4.539 4.340 -0.170 -0.072 0.279 18 R C -1.311 175.053 176.300 0.107 0.000 0.984 18 R CA -1.422 54.747 56.100 0.114 0.000 0.999 18 R CB 2.885 33.342 30.300 0.262 0.000 1.114 18 R HN 0.043 8.398 8.270 0.141 0.000 0.493 19 I N 4.378 125.000 120.570 0.086 0.000 2.257 19 I HA 0.393 4.842 4.170 0.010 -0.274 0.290 19 I C -0.915 175.187 176.117 -0.024 0.000 1.137 19 I CA -0.766 60.556 61.300 0.036 0.000 1.255 19 I CB -1.223 36.817 38.000 0.066 0.000 1.485 19 I HN 0.623 8.831 8.210 0.114 0.071 0.534 20 V N 5.335 125.198 119.914 -0.085 0.000 3.234 20 V HA 0.098 4.059 4.120 -0.265 0.000 0.317 20 V C -1.577 174.360 176.094 -0.262 0.000 1.081 20 V CA -2.153 60.002 62.300 -0.242 0.000 1.037 20 V CB 3.003 34.606 31.823 -0.366 0.000 1.148 20 V HN -0.437 7.699 8.190 -0.046 0.027 0.453 21 V N 0.529 120.198 119.914 -0.407 0.000 2.313 21 V HA 0.419 4.441 4.120 -0.411 -0.150 0.278 21 V C -1.285 174.621 176.094 -0.314 0.000 1.017 21 V CA -1.214 60.761 62.300 -0.543 0.000 0.823 21 V CB -0.521 30.473 31.823 -1.382 0.000 1.010 21 V HN 0.025 7.935 8.190 -0.467 0.000 0.443 22 T N 6.118 120.578 114.554 -0.157 0.000 2.773 22 T HA 0.376 4.700 4.350 -0.043 0.000 0.278 22 T C -1.894 172.766 174.700 -0.067 0.000 1.011 22 T CA -2.983 59.086 62.100 -0.052 0.000 1.014 22 T CB 2.333 71.228 68.868 0.044 0.000 1.293 22 T HN 0.479 8.628 8.240 -0.152 0.000 0.554 23 D N -0.319 120.061 120.400 -0.034 0.000 2.564 23 D HA 0.308 4.931 4.640 -0.028 0.000 0.273 23 D C -0.428 175.862 176.300 -0.017 0.000 1.192 23 D CA -0.747 53.239 54.000 -0.024 0.000 1.080 23 D CB 2.406 43.199 40.800 -0.012 0.000 1.160 23 D HN 0.070 8.428 8.370 -0.021 0.000 0.607 24 A N 0.023 122.836 122.820 -0.012 0.000 2.569 24 A HA -0.186 4.125 4.320 -0.013 0.000 0.288 24 A C -0.236 177.341 177.584 -0.011 0.000 1.326 24 A CA 0.839 52.870 52.037 -0.011 0.000 0.978 24 A CB -1.320 17.676 19.000 -0.008 0.000 1.054 24 A HN 0.305 8.450 8.150 -0.008 0.000 0.558 25 R N 2.893 123.385 120.500 -0.012 0.000 2.485 25 R HA -0.202 4.132 4.340 -0.010 0.000 0.304 25 R C 0.519 176.812 176.300 -0.011 0.000 0.934 25 R CA 0.448 56.541 56.100 -0.011 0.000 1.102 25 R CB 0.116 30.410 30.300 -0.011 0.000 0.906 25 R HN -0.312 7.950 8.270 -0.014 0.000 0.407 26 R N 2.673 123.167 120.500 -0.011 0.000 2.062 26 R HA -0.113 4.222 4.340 -0.009 0.000 0.226 26 R C 0.454 176.748 176.300 -0.011 0.000 1.125 26 R CA 2.261 58.355 56.100 -0.010 0.000 0.966 26 R CB 0.062 30.357 30.300 -0.009 0.000 0.861 26 R HN 0.494 8.758 8.270 -0.011 0.000 0.433 27 K N -3.932 116.461 120.400 -0.011 0.000 2.886 27 K HA 0.156 4.469 4.320 -0.012 0.000 0.257 27 K C -0.205 176.388 176.600 -0.013 0.000 2.209 27 K CA 0.180 56.459 56.287 -0.012 0.000 1.251 27 K CB 0.964 33.457 32.500 -0.011 0.000 2.489 27 K HN -0.447 7.796 8.250 -0.011 0.000 0.388 28 R N 0.819 121.312 120.500 -0.012 0.000 2.700 28 R HA 0.220 4.552 4.340 -0.013 0.000 0.399 28 R C -1.446 174.847 176.300 -0.011 0.000 1.115 28 R CA -0.308 55.785 56.100 -0.012 0.000 1.058 28 R CB 0.707 31.001 30.300 -0.011 0.000 1.389 28 R HN 0.007 8.271 8.270 -0.011 0.000 0.582 29 D N 0.628 121.020 120.400 -0.012 0.000 2.453 29 D HA 0.069 4.696 4.640 -0.021 0.000 0.223 29 D C 0.189 176.480 176.300 -0.016 0.000 1.183 29 D CA 0.149 54.138 54.000 -0.018 0.000 0.933 29 D CB 0.433 41.221 40.800 -0.019 0.000 1.038 29 D HN -0.207 8.092 8.370 -0.012 0.065 0.513 30 G N 2.382 111.174 108.800 -0.014 0.000 3.636 30 G HA2 0.102 4.084 3.960 0.037 0.000 0.260 30 G HA3 0.102 4.088 3.960 0.043 0.000 0.260 30 G C -0.757 174.092 174.900 -0.086 0.000 1.014 30 G CA -0.433 44.673 45.100 0.009 0.000 1.797 30 G HN 0.092 8.374 8.290 -0.014 0.000 0.637 31 K N 3.520 123.842 120.400 -0.130 0.000 2.682 31 K HA 0.246 4.285 4.320 -0.468 0.000 0.189 31 K C -0.641 175.789 176.600 -0.283 0.000 1.062 31 K CA -1.043 55.071 56.287 -0.289 0.000 0.997 31 K CB 0.191 32.595 32.500 -0.161 0.000 1.405 31 K HN -0.565 7.580 8.250 -0.068 0.064 0.588 32 Y N -1.997 118.295 120.300 -0.013 0.000 2.245 32 Y HA -0.120 4.375 4.550 -0.092 0.000 0.355 32 Y C -0.321 175.538 175.900 -0.069 0.000 1.278 32 Y CA -1.103 56.956 58.100 -0.068 0.000 1.593 32 Y CB -0.067 38.350 38.460 -0.072 0.000 1.393 32 Y HN -0.381 7.478 8.280 -0.701 0.000 0.662 33 I N -2.042 118.625 120.570 0.161 0.000 2.429 33 I HA -0.181 4.056 4.170 0.110 0.000 0.247 33 I C -0.108 176.187 176.117 0.297 0.000 1.099 33 I CA 2.238 63.614 61.300 0.126 0.000 1.422 33 I CB 0.897 38.869 38.000 -0.046 0.000 1.112 33 I HN 0.746 8.854 8.210 0.027 0.118 0.430 34 E N -4.065 116.260 120.200 0.209 0.000 2.454 34 E HA 0.246 4.809 4.350 0.354 0.000 0.279 34 E C -2.626 173.919 176.600 -0.093 0.000 1.029 34 E CA -1.601 54.942 56.400 0.238 0.000 0.831 34 E CB 4.250 34.222 29.700 0.454 0.000 1.405 34 E HN -0.703 7.610 8.360 -0.079 0.000 0.463 35 K N -0.091 120.281 120.400 -0.046 0.000 2.274 35 K HA 0.179 4.307 4.320 -0.320 0.000 0.262 35 K C -0.821 175.820 176.600 0.069 0.000 0.961 35 K CA -0.138 56.061 56.287 -0.147 0.000 0.833 35 K CB 0.780 33.191 32.500 -0.148 0.000 1.102 35 K HN 0.388 8.698 8.250 0.100 0.000 0.436 36 I N -1.531 119.088 120.570 0.082 0.000 4.526 36 I HA 0.440 4.737 4.170 0.212 0.000 0.330 36 I C -1.043 175.175 176.117 0.169 0.000 1.323 36 I CA -1.125 60.295 61.300 0.201 0.000 1.218 36 I CB 2.466 40.692 38.000 0.377 0.000 1.233 36 I HN -0.257 7.944 8.210 -0.014 0.000 0.430 37 G N -0.984 107.899 108.800 0.138 0.000 2.563 37 G HA2 0.494 4.570 3.960 0.195 0.000 0.302 37 G HA3 0.494 4.542 3.960 0.148 0.000 0.302 37 G C -3.268 171.785 174.900 0.255 0.000 1.301 37 G CA -0.848 44.360 45.100 0.180 0.000 0.965 37 G HN -0.506 7.835 8.290 0.085 0.000 0.480 38 Y N 2.531 122.943 120.300 0.187 0.000 2.536 38 Y HA 0.706 5.415 4.550 0.265 0.000 0.347 38 Y C -2.259 173.886 175.900 0.407 0.000 1.000 38 Y CA -1.672 56.581 58.100 0.256 0.000 1.051 38 Y CB 4.535 43.107 38.460 0.186 0.000 1.259 38 Y HN -0.059 8.359 8.280 0.380 0.090 0.468 39 Y N 5.840 126.172 120.300 0.054 0.000 2.330 39 Y HA 0.262 5.101 4.550 0.482 0.000 0.324 39 Y C -3.314 172.715 175.900 0.216 0.000 1.093 39 Y CA -1.102 57.142 58.100 0.239 0.000 1.103 39 Y CB 3.275 41.779 38.460 0.073 0.000 1.183 39 Y HN 0.878 8.928 8.280 -0.383 0.000 0.433 40 D N 7.917 128.248 120.400 -0.115 0.000 2.400 40 D HA 0.513 5.095 4.640 -0.097 0.000 0.272 40 D C -2.173 173.904 176.300 -0.371 0.000 1.220 40 D CA -3.435 50.504 54.000 -0.103 0.000 0.897 40 D CB 2.604 43.597 40.800 0.322 0.000 1.134 40 D HN -0.346 8.168 8.370 0.239 0.000 0.507 41 P HA 0.152 3.876 4.420 -1.160 0.000 0.252 41 P C -0.666 176.458 177.300 -0.293 0.000 1.694 41 P CA -0.032 62.571 63.100 -0.828 0.000 1.163 41 P CB -0.814 30.395 31.700 -0.820 0.000 1.934 42 R N 2.719 123.156 120.500 -0.104 0.000 2.523 42 R HA 0.091 4.429 4.340 -0.004 0.000 0.223 42 R C 0.220 176.537 176.300 0.029 0.000 1.280 42 R CA -0.803 55.302 56.100 0.007 0.000 1.047 42 R CB 1.562 31.908 30.300 0.077 0.000 1.650 42 R HN -0.274 7.943 8.270 -0.043 0.027 0.545 43 K N -1.044 119.385 120.400 0.048 0.000 2.619 43 K HA 0.241 4.596 4.320 0.059 0.000 0.201 43 K C -0.290 176.346 176.600 0.060 0.000 1.090 43 K CA 0.185 56.503 56.287 0.051 0.000 1.063 43 K CB 0.194 32.713 32.500 0.031 0.000 0.810 43 K HN 0.262 8.542 8.250 0.050 0.000 0.506 44 T N -2.262 112.335 114.554 0.072 0.000 2.954 44 T HA -0.051 4.329 4.350 0.051 0.000 0.252 44 T C -0.890 173.852 174.700 0.069 0.000 0.983 44 T CA 0.518 62.655 62.100 0.061 0.000 0.941 44 T CB 0.442 69.341 68.868 0.053 0.000 1.141 44 T HN -0.134 8.157 8.240 0.086 0.000 0.500 45 T N -1.067 113.547 114.554 0.099 0.000 2.933 45 T HA 0.343 4.732 4.350 0.064 0.000 0.305 45 T C -2.106 172.681 174.700 0.145 0.000 1.092 45 T CA -3.277 58.879 62.100 0.093 0.000 1.008 45 T CB 2.153 71.066 68.868 0.075 0.000 1.102 45 T HN -0.593 7.721 8.240 0.123 0.000 0.469 46 P HA 0.076 4.621 4.420 0.207 0.000 0.236 46 P C -1.204 176.001 177.300 -0.159 0.000 1.177 46 P CA 0.464 63.605 63.100 0.069 0.000 0.773 46 P CB 0.439 32.151 31.700 0.019 0.000 0.878 47 D N 0.389 120.706 120.400 -0.139 0.000 2.479 47 D HA 0.137 4.479 4.640 -0.497 0.000 0.218 47 D C -0.086 176.125 176.300 -0.149 0.000 1.131 47 D CA 0.027 53.860 54.000 -0.278 0.000 0.916 47 D CB -0.557 40.159 40.800 -0.141 0.000 1.022 47 D HN 0.046 8.345 8.370 -0.035 0.050 0.515 48 W N -0.506 120.833 121.300 0.064 0.000 2.741 48 W HA 0.233 4.935 4.660 0.069 0.000 0.317 48 W C -1.378 175.238 176.519 0.161 0.000 1.029 48 W CA -1.347 56.046 57.345 0.079 0.000 1.511 48 W CB 0.850 30.319 29.460 0.016 0.000 1.025 48 W HN -0.397 6.935 8.180 -1.414 0.000 0.554 49 L N 2.166 123.433 121.223 0.073 0.000 2.360 49 L HA -0.053 4.791 4.340 0.839 0.000 0.276 49 L C -0.802 176.178 176.870 0.183 0.000 1.121 49 L CA 0.309 55.326 54.840 0.296 0.000 0.845 49 L CB 0.341 42.255 42.059 -0.241 0.000 1.143 49 L HN -0.479 7.278 8.230 -0.788 0.000 0.452 50 K N 7.941 128.526 120.400 0.309 0.000 2.756 50 K HA 0.222 4.591 4.320 0.082 0.000 0.218 50 K C -1.957 174.769 176.600 0.211 0.000 1.057 50 K CA -0.460 55.934 56.287 0.179 0.000 1.056 50 K CB 1.367 33.929 32.500 0.103 0.000 1.235 50 K HN -0.102 8.432 8.250 0.473 0.000 0.547 51 V N 2.837 122.837 119.914 0.143 0.000 2.628 51 V HA 0.017 4.331 4.120 0.179 -0.087 0.306 51 V C -1.255 174.897 176.094 0.097 0.000 1.045 51 V CA -1.440 60.943 62.300 0.139 0.000 0.905 51 V CB 3.547 35.439 31.823 0.115 0.000 0.997 51 V HN -0.024 8.225 8.190 0.098 0.000 0.436 52 D N 8.810 129.278 120.400 0.113 0.000 2.741 52 D HA 0.148 4.829 4.640 0.069 0.000 0.233 52 D C 0.830 177.193 176.300 0.105 0.000 1.160 52 D CA -1.807 52.250 54.000 0.095 0.000 1.003 52 D CB -1.259 39.605 40.800 0.108 0.000 1.064 52 D HN 0.519 8.865 8.370 0.139 0.106 0.503 53 V N 3.830 123.792 119.914 0.081 0.000 2.409 53 V HA -0.485 3.691 4.120 0.094 0.000 0.261 53 V C 0.652 176.807 176.094 0.101 0.000 1.099 53 V CA 3.670 66.020 62.300 0.082 0.000 1.100 53 V CB 0.327 32.175 31.823 0.042 0.000 0.677 53 V HN -0.505 7.670 8.190 0.062 0.052 0.460 54 E N -1.650 118.601 120.200 0.085 0.000 2.031 54 E HA -0.314 4.076 4.350 0.068 0.000 0.193 54 E C 2.184 178.853 176.600 0.116 0.000 0.994 54 E CA 3.216 59.662 56.400 0.077 0.000 0.800 54 E CB -0.629 29.100 29.700 0.048 0.000 0.752 54 E HN 0.155 8.519 8.360 0.072 0.039 0.447 55 R N -2.587 118.007 120.500 0.156 0.000 2.090 55 R HA -0.135 4.341 4.340 0.227 0.000 0.228 55 R C 2.231 178.755 176.300 0.374 0.000 1.110 55 R CA 1.586 57.844 56.100 0.263 0.000 0.973 55 R CB -0.302 30.173 30.300 0.292 0.000 0.869 55 R HN 0.253 8.527 8.270 0.139 0.079 0.440 56 A N -1.716 121.283 122.820 0.298 0.000 2.121 56 A HA -0.164 4.399 4.320 0.404 0.000 0.218 56 A C 1.631 179.370 177.584 0.259 0.000 1.154 56 A CA 2.402 54.620 52.037 0.302 0.000 0.679 56 A CB -0.534 18.582 19.000 0.194 0.000 0.795 56 A HN 0.219 8.329 8.150 0.225 0.175 0.458 57 R N -1.583 119.040 120.500 0.204 0.000 2.223 57 R HA -0.092 4.359 4.340 0.185 0.000 0.198 57 R C 0.919 177.302 176.300 0.138 0.000 0.984 57 R CA 1.493 57.692 56.100 0.166 0.000 1.018 57 R CB -0.153 30.224 30.300 0.129 0.000 0.945 57 R HN 0.147 8.277 8.270 0.190 0.253 0.479 58 Y N 1.523 121.778 120.300 -0.075 0.000 2.163 58 Y HA -0.259 4.153 4.550 -0.229 0.000 0.288 58 Y C 1.186 176.879 175.900 -0.344 0.000 1.136 58 Y CA 2.257 60.173 58.100 -0.306 0.000 1.147 58 Y CB -0.499 37.634 38.460 -0.546 0.000 0.987 58 Y HN -0.823 7.415 8.280 0.206 0.166 0.509 59 W N -3.045 118.098 121.300 -0.261 0.000 2.378 59 W HA -0.386 3.886 4.660 -0.646 0.000 0.313 59 W C 2.315 178.749 176.519 -0.140 0.000 1.197 59 W CA 2.891 60.018 57.345 -0.364 0.000 1.304 59 W CB 0.107 29.439 29.460 -0.214 0.000 1.148 59 W HN -0.483 7.582 8.180 -0.192 0.000 0.494 60 L N -3.449 117.892 121.223 0.197 0.000 2.261 60 L HA -0.327 4.086 4.340 0.122 0.000 0.216 60 L C 2.535 179.446 176.870 0.069 0.000 1.114 60 L CA 2.424 57.344 54.840 0.133 0.000 0.777 60 L CB -0.358 41.807 42.059 0.177 0.000 0.910 60 L HN -0.560 7.822 8.230 0.255 0.000 0.440 61 S N -1.490 114.237 115.700 0.045 0.000 2.470 61 S HA -0.130 4.360 4.470 0.034 0.000 0.225 61 S C 0.536 175.141 174.600 0.008 0.000 1.006 61 S CA 2.846 61.064 58.200 0.030 0.000 0.934 61 S CB 0.433 63.665 63.200 0.053 0.000 0.778 61 S HN -0.352 7.805 8.310 0.036 0.175 0.517 62 V N -3.890 116.007 119.914 -0.028 0.000 3.189 62 V HA 0.379 4.503 4.120 0.005 0.000 0.366 62 V C -0.305 175.809 176.094 0.033 0.000 1.313 62 V CA -1.133 61.160 62.300 -0.012 0.000 1.302 62 V CB -0.883 30.882 31.823 -0.097 0.000 1.260 62 V HN -0.443 7.541 8.190 -0.058 0.170 0.484 63 G N -0.259 108.560 108.800 0.031 0.000 2.176 63 G HA2 -0.453 3.519 3.960 0.019 0.000 0.252 63 G HA3 -0.453 3.524 3.960 0.028 0.000 0.252 63 G C -0.757 174.171 174.900 0.047 0.000 1.024 63 G CA 0.181 45.300 45.100 0.031 0.000 0.755 63 G HN -0.533 7.668 8.290 0.024 0.104 0.507 64 A N -0.552 122.313 122.820 0.075 0.000 2.477 64 A HA -0.081 4.430 4.320 0.078 -0.145 0.246 64 A C -0.148 177.466 177.584 0.051 0.000 1.078 64 A CA -0.058 52.031 52.037 0.088 0.000 0.770 64 A CB 1.093 20.191 19.000 0.164 0.000 1.011 64 A HN -0.503 7.670 8.150 0.080 0.025 0.494 65 Q N 2.468 122.284 119.800 0.028 0.000 2.398 65 Q HA 0.305 4.652 4.340 0.013 0.000 0.251 65 Q C -1.988 174.021 176.000 0.014 0.000 0.999 65 Q CA -3.237 52.574 55.803 0.014 0.000 0.874 65 Q CB 0.695 29.435 28.738 0.003 0.000 1.215 65 Q HN 0.142 8.322 8.270 0.020 0.103 0.470 66 P HA 0.317 4.980 4.420 0.022 -0.230 0.282 66 P C -0.083 177.225 177.300 0.013 0.000 1.262 66 P CA -0.968 62.155 63.100 0.037 0.000 0.773 66 P CB 0.583 32.344 31.700 0.102 0.000 0.879 67 T N 3.248 117.794 114.554 -0.013 0.000 2.619 67 T HA -0.195 4.141 4.350 -0.023 0.000 0.330 67 T C 1.035 175.718 174.700 -0.028 0.000 1.037 67 T CA 0.363 62.446 62.100 -0.028 0.000 1.005 67 T CB 1.148 69.985 68.868 -0.051 0.000 1.084 67 T HN -0.188 8.040 8.240 -0.022 0.000 0.521 68 D N 0.255 120.632 120.400 -0.040 0.000 3.032 68 D HA -0.031 4.600 4.640 -0.016 0.000 0.241 68 D C -1.032 175.225 176.300 -0.072 0.000 1.196 68 D CA 0.790 54.767 54.000 -0.038 0.000 0.927 68 D CB -1.845 38.933 40.800 -0.037 0.000 1.129 68 D HN 0.326 8.669 8.370 -0.044 0.000 0.458 69 T N -1.563 112.937 114.554 -0.091 0.000 3.853 69 T HA -0.018 4.230 4.350 -0.169 0.000 0.296 69 T C 0.179 174.769 174.700 -0.183 0.000 0.928 69 T CA 1.573 63.570 62.100 -0.171 0.000 1.190 69 T CB 0.710 69.440 68.868 -0.230 0.000 1.066 69 T HN -0.092 8.014 8.240 -0.064 0.096 0.458 70 A N 2.337 125.070 122.820 -0.144 0.000 2.015 70 A HA -0.100 4.129 4.320 -0.152 0.000 0.219 70 A C 1.362 178.936 177.584 -0.017 0.000 1.163 70 A CA 2.536 54.512 52.037 -0.101 0.000 0.646 70 A CB -0.838 18.123 19.000 -0.066 0.000 0.806 70 A HN 0.269 8.343 8.150 -0.127 0.000 0.448 71 R N -1.032 119.486 120.500 0.030 0.000 2.092 71 R HA -0.316 4.179 4.340 0.257 0.000 0.231 71 R C 2.055 178.425 176.300 0.116 0.000 1.119 71 R CA 3.057 59.255 56.100 0.164 0.000 0.970 71 R CB -0.475 29.916 30.300 0.153 0.000 0.864 71 R HN -0.461 7.780 8.270 -0.002 0.028 0.440 72 R N -1.107 119.410 120.500 0.027 0.000 2.081 72 R HA -0.218 4.141 4.340 0.031 0.000 0.235 72 R C 2.728 178.993 176.300 -0.058 0.000 1.131 72 R CA 3.254 59.351 56.100 -0.005 0.000 0.960 72 R CB -0.383 29.904 30.300 -0.021 0.000 0.856 72 R HN -0.032 8.135 8.270 -0.003 0.101 0.436 73 L N -1.255 119.933 121.223 -0.059 0.000 2.201 73 L HA -0.280 4.090 4.340 0.050 0.000 0.212 73 L C 2.076 178.888 176.870 -0.097 0.000 1.105 73 L CA 2.897 57.727 54.840 -0.018 0.000 0.775 73 L CB -0.269 41.784 42.059 -0.009 0.000 0.913 73 L HN -0.243 7.858 8.230 -0.079 0.082 0.440 74 L N -1.410 119.718 121.223 -0.159 0.000 2.201 74 L HA -0.381 3.866 4.340 -0.155 0.000 0.212 74 L C 1.881 178.267 176.870 -0.808 0.000 1.105 74 L CA 3.177 57.836 54.840 -0.302 0.000 0.775 74 L CB -0.721 41.289 42.059 -0.081 0.000 0.913 74 L HN 0.286 8.233 8.230 -0.094 0.226 0.440 75 R N -1.990 117.980 120.500 -0.884 0.000 2.161 75 R HA -0.215 3.313 4.340 -1.353 0.000 0.213 75 R C 2.470 178.557 176.300 -0.354 0.000 1.055 75 R CA 2.829 58.406 56.100 -0.872 0.000 0.996 75 R CB -0.085 29.954 30.300 -0.434 0.000 0.901 75 R HN -0.418 7.391 8.270 -0.528 0.145 0.456 76 Q N -0.733 118.935 119.800 -0.221 0.000 2.163 76 Q HA -0.117 4.162 4.340 -0.102 0.000 0.198 76 Q C 1.640 177.570 176.000 -0.117 0.000 0.954 76 Q CA 2.172 57.905 55.803 -0.116 0.000 0.851 76 Q CB 0.431 29.148 28.738 -0.036 0.000 0.928 76 Q HN -0.278 7.722 8.270 -0.216 0.141 0.459 77 A N -2.362 120.390 122.820 -0.114 0.000 2.209 77 A HA -0.020 4.264 4.320 -0.059 0.000 0.212 77 A C -0.250 177.284 177.584 -0.083 0.000 1.158 77 A CA 0.375 52.369 52.037 -0.073 0.000 0.742 77 A CB -0.126 18.855 19.000 -0.030 0.000 0.790 77 A HN 0.266 8.218 8.150 -0.134 0.118 0.472 78 G N -3.044 105.678 108.800 -0.130 0.000 2.452 78 G HA2 -0.199 3.701 3.960 -0.099 0.000 0.275 78 G HA3 -0.199 3.727 3.960 -0.057 0.000 0.275 78 G C -0.418 174.439 174.900 -0.071 0.000 1.131 78 G CA 0.100 45.144 45.100 -0.092 0.000 1.031 78 G HN -0.433 7.559 8.290 -0.186 0.187 0.511 79 V N -1.127 118.700 119.914 -0.145 0.000 2.721 79 V HA 0.098 4.242 4.120 0.040 0.000 0.236 79 V C 0.681 176.883 176.094 0.180 0.000 1.116 79 V CA 1.366 63.662 62.300 -0.006 0.000 1.148 79 V CB 0.527 32.325 31.823 -0.042 0.000 0.886 79 V HN -0.271 7.728 8.190 -0.318 0.000 0.490 80 F N -1.747 118.221 119.950 0.030 0.000 2.043 80 F HA -0.351 4.191 4.527 0.026 0.000 0.297 80 F C 0.632 176.444 175.800 0.020 0.000 1.121 80 F CA 1.884 59.899 58.000 0.024 0.000 1.199 80 F CB -0.479 38.534 39.000 0.021 0.000 0.968 80 F HN -0.648 7.412 8.300 -0.400 0.000 0.478 81 R N -2.857 117.770 120.500 0.212 0.000 3.006 81 R HA 0.178 4.582 4.340 0.107 0.000 0.235 81 R C -1.313 175.024 176.300 0.062 0.000 1.362 81 R CA -0.705 55.463 56.100 0.113 0.000 1.067 81 R CB 2.430 32.790 30.300 0.099 0.000 1.396 81 R HN -0.252 8.130 8.270 0.186 0.000 0.504 82 Q N -0.598 119.228 119.800 0.043 0.000 2.399 82 Q HA 0.205 4.556 4.340 0.019 0.000 0.276 82 Q C -0.509 175.500 176.000 0.015 0.000 1.098 82 Q CA -0.595 55.223 55.803 0.025 0.000 0.827 82 Q CB 1.995 30.748 28.738 0.025 0.000 1.386 82 Q HN 0.187 8.484 8.270 0.045 0.000 0.443 83 E N 1.650 121.853 120.200 0.006 0.000 3.124 83 E HA 0.117 4.470 4.350 0.005 0.000 0.331 83 E C -1.495 175.103 176.600 -0.003 0.000 1.139 83 E CA 0.903 57.303 56.400 0.001 0.000 0.949 83 E CB -0.045 29.653 29.700 -0.003 0.000 1.423 83 E HN 0.342 8.703 8.360 0.003 0.000 0.388 84 A N 0.693 123.513 122.820 -0.001 0.000 1.602 84 A HA 0.102 4.418 4.320 -0.006 0.000 0.198 84 A C -0.504 177.079 177.584 -0.002 0.000 1.957 84 A CA 0.837 52.872 52.037 -0.004 0.000 1.550 84 A CB 0.863 19.859 19.000 -0.006 0.000 1.537 84 A HN 0.280 8.431 8.150 0.002 0.000 0.312 85 R N 1.583 122.084 120.500 0.001 0.000 2.522 85 R HA 0.094 4.434 4.340 -0.000 0.000 0.290 85 R C 0.145 176.446 176.300 0.003 0.000 1.216 85 R CA -0.568 55.533 56.100 0.002 0.000 1.250 85 R CB -0.553 29.749 30.300 0.003 0.000 1.143 85 R HN 0.158 8.429 8.270 0.003 0.000 0.553 86 E N 2.108 122.309 120.200 0.002 0.000 2.901 86 E HA -0.096 4.256 4.350 0.004 0.000 0.284 86 E C 0.560 177.161 176.600 0.003 0.000 1.473 86 E CA 0.715 57.117 56.400 0.003 0.000 1.292 86 E CB 0.775 30.476 29.700 0.001 0.000 1.013 86 E HN 0.137 8.498 8.360 0.001 0.000 0.654 87 G N -2.112 106.690 108.800 0.003 0.000 2.350 87 G HA2 0.290 4.251 3.960 0.002 0.000 0.276 87 G HA3 0.290 4.252 3.960 0.003 0.000 0.276 87 G C -2.270 172.632 174.900 0.003 0.000 1.313 87 G CA 0.134 45.236 45.100 0.003 0.000 0.903 87 G HN 0.511 8.803 8.290 0.003 0.000 0.490 88 A N 0.000 122.822 122.820 0.003 0.000 2.254 88 A HA 0.000 4.322 4.320 0.004 0.000 0.244 88 A CA 0.000 52.039 52.037 0.003 0.000 0.836 88 A CB 0.000 19.002 19.000 0.003 0.000 0.831 88 A HN 0.000 8.152 8.150 0.003 0.000 0.486