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 1cn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVDKNT GcKYEcLKLG DNDYcLREcK QQYGKGAGGY cYAFAcWcTH DATA SEQUENCE LYEQAIVWPL PNKRcS 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 K HA 0.000 4.267 4.320 -0.088 0.000 0.191 1 K C 0.000 176.465 176.600 -0.225 0.000 0.988 1 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 1 K CB 0.000 32.434 32.500 -0.110 0.000 1.064 2 E N -1.021 119.046 120.200 -0.222 0.000 2.250 2 E HA 0.173 4.247 4.350 -0.460 0.000 0.269 2 E C -1.005 175.166 176.600 -0.715 0.000 1.018 2 E CA -1.151 55.008 56.400 -0.402 0.000 0.873 2 E CB 1.034 30.616 29.700 -0.196 0.000 1.134 2 E HN -0.631 7.656 8.360 -0.123 0.000 0.403 3 G N -1.240 106.797 108.800 -1.272 0.000 2.336 3 G HA2 0.094 1.949 3.960 -3.508 0.000 0.286 3 G HA3 0.094 3.458 3.960 -0.995 0.000 0.286 3 G C -2.384 171.714 174.900 -1.336 0.000 1.269 3 G CA 0.047 44.071 45.100 -1.792 0.000 0.873 3 G HN 0.060 7.643 8.290 -1.178 0.000 0.494 4 Y N 0.362 120.349 120.300 -0.521 0.000 2.436 4 Y HA 0.308 4.953 4.550 -0.186 -0.207 0.336 4 Y C 1.121 176.960 175.900 -0.101 0.000 1.049 4 Y CA 0.266 58.266 58.100 -0.166 0.000 1.294 4 Y CB -0.568 37.928 38.460 0.060 0.000 1.179 4 Y HN 0.106 8.100 8.280 -0.477 0.000 0.520 5 L N -0.072 121.145 121.223 -0.011 0.000 2.473 5 L HA 0.173 4.566 4.340 0.089 0.000 0.265 5 L C -1.077 175.878 176.870 0.141 0.000 1.243 5 L CA 0.347 55.199 54.840 0.019 0.000 0.822 5 L CB 0.778 42.770 42.059 -0.112 0.000 1.101 5 L HN -0.366 7.810 8.230 -0.089 0.000 0.507 6 V N -2.029 117.996 119.914 0.186 0.000 2.925 6 V HA 0.127 4.494 4.120 0.412 0.000 0.311 6 V C -1.851 174.412 176.094 0.282 0.000 1.104 6 V CA -2.543 59.945 62.300 0.313 0.000 0.954 6 V CB 4.070 36.074 31.823 0.302 0.000 1.022 6 V HN -0.342 7.936 8.190 0.147 0.000 0.427 7 D N 6.415 127.013 120.400 0.330 0.000 2.339 7 D HA 0.005 4.793 4.640 0.246 0.000 0.256 7 D C 0.554 176.945 176.300 0.151 0.000 1.214 7 D CA -0.360 53.779 54.000 0.232 0.000 0.877 7 D CB 0.735 41.645 40.800 0.184 0.000 1.111 7 D HN -0.259 8.337 8.370 0.377 0.000 0.478 8 K N 4.839 125.294 120.400 0.091 0.000 2.432 8 K HA -0.180 4.174 4.320 0.057 0.000 0.196 8 K C 1.183 177.810 176.600 0.044 0.000 1.038 8 K CA 1.465 57.781 56.287 0.048 0.000 0.986 8 K CB 0.007 32.508 32.500 0.000 0.000 0.782 8 K HN 0.454 8.752 8.250 0.081 0.000 0.485 9 N N -0.502 118.231 118.700 0.054 0.000 2.272 9 N HA -0.017 4.741 4.740 0.029 0.000 0.195 9 N C 1.307 176.847 175.510 0.050 0.000 1.048 9 N CA 3.581 56.656 53.050 0.041 0.000 0.912 9 N CB 0.906 39.415 38.487 0.036 0.000 1.096 9 N HN 0.094 8.834 8.380 0.068 -0.320 0.471 10 T N -4.057 110.536 114.554 0.065 0.000 3.081 10 T HA -0.057 4.324 4.350 0.051 0.000 0.255 10 T C 0.358 175.121 174.700 0.106 0.000 1.113 10 T CA 0.809 62.950 62.100 0.069 0.000 1.082 10 T CB -0.103 68.802 68.868 0.062 0.000 0.939 10 T HN -0.672 7.917 8.240 0.071 -0.306 0.506 11 G N 1.671 110.558 108.800 0.145 0.000 2.338 11 G HA2 -0.460 3.802 3.960 0.283 0.000 0.296 11 G HA3 -0.460 3.573 3.960 0.121 0.000 0.296 11 G C -0.785 174.370 174.900 0.425 0.000 1.040 11 G CA 0.591 45.829 45.100 0.229 0.000 1.004 11 G HN -0.339 7.989 8.290 0.133 0.042 0.509 12 c N -1.136 117.664 118.600 0.334 0.000 2.459 12 c HA -0.014 4.828 4.570 0.453 0.000 0.374 12 c C -0.693 173.457 174.090 0.100 0.000 1.241 12 c CA -0.962 55.538 56.329 0.285 0.000 2.352 12 c CB 1.946 44.515 42.510 0.099 0.000 2.490 12 c HN -0.029 8.318 8.230 0.218 0.013 0.583 13 K N 0.662 120.830 120.400 -0.386 0.000 2.436 13 K HA -0.208 3.429 4.320 -1.138 0.000 0.275 13 K C -1.067 175.389 176.600 -0.240 0.000 0.999 13 K CA 0.463 56.279 56.287 -0.785 0.000 0.980 13 K CB 0.151 31.997 32.500 -1.090 0.000 0.919 13 K HN 0.037 8.089 8.250 -0.331 0.000 0.484 14 Y N 4.263 124.434 120.300 -0.215 0.000 2.404 14 Y HA -0.035 4.488 4.550 -0.045 0.000 0.344 14 Y C -1.487 174.383 175.900 -0.050 0.000 0.995 14 Y CA -0.138 57.925 58.100 -0.061 0.000 1.201 14 Y CB 1.228 39.709 38.460 0.035 0.000 1.151 14 Y HN 0.168 8.453 8.280 0.008 0.000 0.517 15 E N 7.018 127.108 120.200 -0.182 0.000 2.174 15 E HA 0.226 4.741 4.350 0.022 -0.152 0.282 15 E C -1.273 175.333 176.600 0.010 0.000 0.992 15 E CA -1.498 54.867 56.400 -0.058 0.000 0.803 15 E CB 1.509 31.143 29.700 -0.110 0.000 1.090 15 E HN 0.145 8.260 8.360 -0.409 0.000 0.396 16 c N 2.833 121.530 118.600 0.162 0.000 2.354 16 c HA 0.306 4.970 4.570 0.157 0.000 0.381 16 c C -0.616 173.575 174.090 0.169 0.000 1.240 16 c CA -2.552 53.891 56.329 0.190 0.000 2.089 16 c CB 2.532 45.204 42.510 0.270 0.000 2.234 16 c HN 0.472 8.788 8.230 0.202 0.036 0.544 17 L N -0.420 120.871 121.223 0.113 0.000 2.867 17 L HA 0.059 4.443 4.340 0.073 0.000 0.158 17 L C -0.184 176.781 176.870 0.157 0.000 1.387 17 L CA -0.474 54.398 54.840 0.052 0.000 1.696 17 L CB 0.283 42.184 42.059 -0.263 0.000 2.480 17 L HN 0.362 8.667 8.230 0.125 0.000 0.522 18 K N 0.370 120.846 120.400 0.127 0.000 2.491 18 K HA -0.209 4.188 4.320 0.127 0.000 0.279 18 K C -0.246 176.383 176.600 0.048 0.000 1.026 18 K CA 0.040 56.394 56.287 0.110 0.000 1.070 18 K CB 0.264 32.836 32.500 0.119 0.000 0.887 18 K HN 0.210 8.497 8.250 0.062 0.000 0.481 19 L N 1.747 122.889 121.223 -0.135 0.000 2.483 19 L HA -0.212 4.177 4.340 -0.062 -0.087 0.276 19 L C 0.938 177.779 176.870 -0.049 0.000 1.213 19 L CA 0.909 55.663 54.840 -0.143 0.000 0.843 19 L CB 0.102 41.963 42.059 -0.329 0.000 1.107 19 L HN 0.008 8.064 8.230 -0.289 0.000 0.487 20 G N 2.107 110.889 108.800 -0.030 0.000 2.490 20 G HA2 -0.403 3.505 3.960 -0.087 0.000 0.214 20 G HA3 -0.403 3.531 3.960 -0.043 0.000 0.214 20 G C -0.461 174.434 174.900 -0.008 0.000 1.151 20 G CA -0.010 45.064 45.100 -0.043 0.000 0.684 20 G HN 0.884 9.044 8.290 -0.018 0.119 0.518 21 D N 5.730 126.154 120.400 0.041 0.000 2.367 21 D HA 0.013 4.636 4.640 -0.028 0.000 0.255 21 D C 0.368 176.675 176.300 0.013 0.000 1.300 21 D CA 0.248 54.260 54.000 0.020 0.000 0.959 21 D CB -1.161 39.699 40.800 0.099 0.000 1.064 21 D HN -0.478 7.860 8.370 0.073 0.076 0.509 22 N N 2.489 121.178 118.700 -0.018 0.000 2.623 22 N HA -0.157 4.636 4.740 0.089 0.000 0.263 22 N C -1.150 174.327 175.510 -0.054 0.000 1.218 22 N CA -0.397 52.668 53.050 0.025 0.000 0.949 22 N CB -0.882 37.645 38.487 0.066 0.000 1.270 22 N HN 0.081 8.437 8.380 -0.040 0.000 0.507 23 D N -0.874 119.413 120.400 -0.188 0.000 2.615 23 D HA 0.054 4.593 4.640 -0.167 0.000 0.259 23 D C 0.988 177.160 176.300 -0.214 0.000 0.999 23 D CA 1.475 55.300 54.000 -0.291 0.000 0.938 23 D CB 1.631 42.105 40.800 -0.543 0.000 1.121 23 D HN -0.457 7.659 8.370 -0.252 0.103 0.487 24 Y N -1.152 119.183 120.300 0.058 0.000 2.263 24 Y HA -0.162 4.428 4.550 0.065 0.000 0.292 24 Y C 1.977 177.932 175.900 0.092 0.000 1.130 24 Y CA 3.060 61.205 58.100 0.074 0.000 1.179 24 Y CB -0.798 37.711 38.460 0.082 0.000 0.998 24 Y HN -0.637 7.365 8.280 -0.463 0.000 0.532 25 c N -0.263 118.480 118.600 0.237 0.000 2.413 25 c HA -0.357 4.339 4.570 0.210 0.000 0.277 25 c C 1.999 176.137 174.090 0.081 0.000 1.228 25 c CA 3.533 59.961 56.329 0.164 0.000 1.731 25 c CB -1.890 40.701 42.510 0.135 0.000 2.042 25 c HN 0.182 8.554 8.230 0.236 0.000 0.468 26 L N -0.477 120.770 121.223 0.040 0.000 1.971 26 L HA -0.529 3.798 4.340 -0.022 0.000 0.215 26 L C 2.143 179.031 176.870 0.031 0.000 1.072 26 L CA 3.284 58.126 54.840 0.003 0.000 0.758 26 L CB -0.258 41.787 42.059 -0.024 0.000 0.889 26 L HN -0.191 8.059 8.230 0.035 0.000 0.433 27 R N -2.388 118.144 120.500 0.053 0.000 2.096 27 R HA -0.506 3.864 4.340 0.049 0.000 0.240 27 R C 2.539 178.896 176.300 0.095 0.000 1.139 27 R CA 3.888 60.032 56.100 0.073 0.000 0.952 27 R CB -0.133 30.227 30.300 0.100 0.000 0.854 27 R HN 0.008 8.201 8.270 0.049 0.107 0.436 28 E N -0.881 119.397 120.200 0.130 0.000 2.051 28 E HA -0.287 4.155 4.350 0.153 0.000 0.192 28 E C 2.342 178.997 176.600 0.091 0.000 0.991 28 E CA 3.150 59.639 56.400 0.150 0.000 0.799 28 E CB -0.031 29.819 29.700 0.249 0.000 0.748 28 E HN 0.057 8.397 8.360 0.152 0.111 0.449 29 c N -1.143 117.488 118.600 0.052 0.000 2.432 29 c HA -0.131 4.475 4.570 0.060 0.000 0.280 29 c C 2.159 176.298 174.090 0.082 0.000 1.353 29 c CA 3.068 59.423 56.329 0.044 0.000 1.766 29 c CB -1.268 41.224 42.510 -0.029 0.000 1.924 29 c HN -0.065 8.195 8.230 0.049 0.000 0.509 30 K N 1.041 121.480 120.400 0.065 0.000 2.002 30 K HA -0.195 4.333 4.320 0.074 -0.164 0.209 30 K C 1.574 178.223 176.600 0.082 0.000 1.048 30 K CA 2.585 58.914 56.287 0.069 0.000 0.930 30 K CB 0.384 32.914 32.500 0.050 0.000 0.714 30 K HN -0.030 8.125 8.250 0.056 0.128 0.438 31 Q N -3.171 116.675 119.800 0.077 0.000 2.465 31 Q HA 0.031 4.411 4.340 0.066 0.000 0.361 31 Q C -0.695 175.345 176.000 0.066 0.000 0.957 31 Q CA -0.287 55.558 55.803 0.069 0.000 1.065 31 Q CB -0.347 28.430 28.738 0.064 0.000 1.274 31 Q HN -0.360 7.877 8.270 0.079 0.080 0.421 32 Q N -5.359 114.482 119.800 0.068 0.000 2.329 32 Q HA 0.060 4.410 4.340 0.016 0.000 0.194 32 Q C -0.200 175.808 176.000 0.013 0.000 0.721 32 Q CA 0.756 56.571 55.803 0.020 0.000 0.890 32 Q CB 1.021 29.755 28.738 -0.007 0.000 1.280 32 Q HN -0.452 7.806 8.270 0.095 0.069 0.431 33 Y N 3.159 123.469 120.300 0.016 0.000 2.708 33 Y HA 0.195 4.794 4.550 0.081 0.000 0.287 33 Y C -1.057 174.910 175.900 0.112 0.000 1.145 33 Y CA -0.710 57.413 58.100 0.037 0.000 1.249 33 Y CB 0.599 39.013 38.460 -0.077 0.000 1.152 33 Y HN -0.554 7.737 8.280 0.189 0.102 0.532 34 G N -1.746 107.208 108.800 0.256 0.000 2.770 34 G HA2 -0.284 3.774 3.960 0.164 0.000 0.686 34 G HA3 -0.284 3.864 3.960 0.313 0.000 0.686 34 G C -1.501 173.492 174.900 0.155 0.000 1.180 34 G CA -0.670 44.563 45.100 0.222 0.000 0.767 34 G HN -0.871 7.472 8.290 0.180 0.055 0.646 35 K N 2.016 122.482 120.400 0.111 0.000 2.449 35 K HA -0.113 4.254 4.320 0.079 0.000 0.237 35 K C -0.266 176.389 176.600 0.091 0.000 1.265 35 K CA 0.361 56.698 56.287 0.084 0.000 1.193 35 K CB -1.217 31.318 32.500 0.060 0.000 1.515 35 K HN 0.326 8.633 8.250 0.096 0.000 0.259 36 G N -0.851 108.019 108.800 0.117 0.000 5.540 36 G HA2 0.061 4.084 3.960 0.105 0.000 0.197 36 G HA3 0.061 4.103 3.960 0.137 0.000 0.197 36 G C -1.880 173.122 174.900 0.169 0.000 0.747 36 G CA 0.494 45.673 45.100 0.130 0.000 0.706 36 G HN 0.067 8.360 8.290 0.130 0.076 0.292 37 A N -1.138 121.747 122.820 0.108 0.000 2.282 37 A HA 0.499 4.899 4.320 0.133 0.000 0.324 37 A C -2.440 175.117 177.584 -0.046 0.000 1.119 37 A CA -1.762 50.315 52.037 0.066 0.000 0.880 37 A CB 2.441 21.455 19.000 0.023 0.000 1.294 37 A HN -0.862 7.336 8.150 0.080 0.000 0.493 38 G N -4.386 104.345 108.800 -0.115 0.000 2.623 38 G HA2 0.230 4.095 3.960 -0.159 0.000 0.290 38 G HA3 0.230 3.936 3.960 -0.424 0.000 0.290 38 G C -2.316 172.479 174.900 -0.174 0.000 1.437 38 G CA -0.646 44.323 45.100 -0.219 0.000 0.798 38 G HN 0.022 8.275 8.290 -0.061 0.000 0.488 39 G N -2.029 106.680 108.800 -0.153 0.000 2.320 39 G HA2 0.496 4.248 3.960 -0.427 0.000 0.296 39 G HA3 0.496 4.332 3.960 -0.234 -0.017 0.296 39 G C -2.178 172.647 174.900 -0.126 0.000 1.306 39 G CA 0.538 45.484 45.100 -0.258 0.000 0.836 39 G HN -0.238 7.989 8.290 -0.106 0.000 0.517 40 Y N -7.457 112.884 120.300 0.069 0.000 2.725 40 Y HA 0.379 4.931 4.550 0.003 0.000 0.333 40 Y C -2.065 173.874 175.900 0.065 0.000 1.242 40 Y CA -2.801 55.305 58.100 0.011 0.000 1.059 40 Y CB 1.744 40.150 38.460 -0.089 0.000 1.306 40 Y HN 0.329 8.171 8.280 -0.730 0.000 0.454 41 c N 0.693 119.450 118.600 0.262 0.000 2.246 41 c HA 0.424 5.287 4.570 0.285 -0.123 0.329 41 c C -0.032 174.163 174.090 0.175 0.000 1.221 41 c CA 0.649 57.115 56.329 0.228 0.000 1.697 41 c CB -1.693 40.928 42.510 0.185 0.000 2.312 41 c HN 0.775 9.127 8.230 0.203 0.000 0.509 42 Y N 6.830 127.297 120.300 0.278 0.000 2.314 42 Y HA -0.110 4.503 4.550 0.106 0.000 0.359 42 Y C -0.390 175.511 175.900 0.001 0.000 1.360 42 Y CA -0.041 58.163 58.100 0.174 0.000 1.697 42 Y CB 1.850 40.510 38.460 0.333 0.000 1.630 42 Y HN 0.666 9.285 8.280 0.565 0.000 0.583 43 A N -0.211 122.733 122.820 0.206 0.000 2.701 43 A HA -0.243 3.758 4.320 -0.531 0.000 0.290 43 A C -1.302 176.256 177.584 -0.045 0.000 1.534 43 A CA 0.797 52.738 52.037 -0.160 0.000 1.137 43 A CB -1.781 17.208 19.000 -0.019 0.000 1.032 43 A HN 0.230 8.614 8.150 0.390 0.000 0.580 44 F N -3.614 116.403 119.950 0.112 0.000 3.027 44 F HA -0.519 4.211 4.527 0.069 -0.161 0.276 44 F C -1.773 174.052 175.800 0.040 0.000 0.967 44 F CA 0.747 58.780 58.000 0.056 0.000 0.929 44 F CB -2.834 36.162 39.000 -0.005 0.000 0.873 44 F HN -0.409 7.567 8.300 -0.539 0.000 0.787 45 A N -3.965 118.998 122.820 0.238 0.000 2.513 45 A HA 0.392 4.989 4.320 0.175 -0.172 0.296 45 A C -2.570 175.292 177.584 0.463 0.000 1.052 45 A CA -0.863 51.312 52.037 0.230 0.000 0.714 45 A CB 3.418 22.363 19.000 -0.092 0.000 1.279 45 A HN -0.582 7.637 8.150 0.258 0.085 0.397 46 c N 4.719 123.594 118.600 0.458 0.000 2.200 46 c HA 0.588 5.514 4.570 0.344 -0.150 0.328 46 c C -0.445 173.870 174.090 0.374 0.000 1.148 46 c CA -2.338 54.215 56.329 0.374 0.000 1.624 46 c CB -0.097 42.580 42.510 0.277 0.000 2.167 46 c HN 0.308 8.796 8.230 0.430 0.000 0.484 47 W N 9.347 130.696 121.300 0.082 0.000 2.388 47 W HA 0.179 4.764 4.660 -0.330 -0.123 0.308 47 W C -2.185 174.016 176.519 -0.529 0.000 1.263 47 W CA -1.640 55.515 57.345 -0.316 0.000 1.286 47 W CB 0.284 29.541 29.460 -0.337 0.000 1.294 47 W HN 0.060 8.519 8.180 0.465 0.000 0.493 48 c N 9.234 127.499 118.600 -0.558 0.000 2.435 48 c HA 0.332 4.783 4.570 -0.349 -0.091 0.333 48 c C -1.188 172.609 174.090 -0.489 0.000 1.202 48 c CA -0.761 55.304 56.329 -0.439 0.000 1.830 48 c CB 2.799 45.091 42.510 -0.362 0.000 2.326 48 c HN 0.788 8.582 8.230 -0.728 0.000 0.507 49 T N 2.653 117.067 114.554 -0.233 0.000 3.905 49 T HA 0.300 4.754 4.350 -0.118 -0.175 0.227 49 T C -1.436 173.349 174.700 0.142 0.000 1.055 49 T CA 0.086 62.165 62.100 -0.035 0.000 1.607 49 T CB -0.437 68.542 68.868 0.186 0.000 0.781 49 T HN 0.661 8.696 8.240 -0.178 0.099 0.639 50 H N 1.331 120.291 119.070 -0.183 0.000 4.050 50 H HA 0.117 4.628 4.556 -0.076 0.000 0.250 50 H C -1.923 173.283 175.328 -0.204 0.000 1.150 50 H CA 0.302 56.270 56.048 -0.133 0.000 1.162 50 H CB 1.095 30.804 29.762 -0.088 0.000 3.486 50 H HN 0.422 8.812 8.280 -0.153 -0.202 0.657 51 L N -2.463 118.593 121.223 -0.278 0.000 2.286 51 L HA 0.278 4.167 4.340 -0.751 0.000 0.265 51 L C -1.321 175.305 176.870 -0.407 0.000 1.012 51 L CA -1.380 53.107 54.840 -0.588 0.000 0.818 51 L CB 2.266 43.867 42.059 -0.763 0.000 1.337 51 L HN -0.872 7.566 8.230 -0.236 -0.349 0.438 52 Y N -2.619 117.598 120.300 -0.138 0.000 2.618 52 Y HA 0.269 4.770 4.550 -0.082 0.000 0.326 52 Y C 0.905 176.760 175.900 -0.075 0.000 1.168 52 Y CA -2.320 55.729 58.100 -0.085 0.000 1.269 52 Y CB 0.742 39.173 38.460 -0.048 0.000 1.388 52 Y HN -0.375 6.769 8.280 -1.893 0.000 0.528 53 E N -0.226 120.071 120.200 0.161 0.000 2.160 53 E HA -0.417 3.947 4.350 0.025 0.000 0.195 53 E C 0.853 177.523 176.600 0.117 0.000 0.991 53 E CA 2.811 59.260 56.400 0.083 0.000 0.810 53 E CB -0.087 29.651 29.700 0.062 0.000 0.742 53 E HN 0.556 9.023 8.360 0.178 0.000 0.466 54 Q N -3.144 116.813 119.800 0.261 0.000 2.244 54 Q HA -0.042 4.399 4.340 0.168 0.000 0.239 54 Q C -1.326 174.894 176.000 0.367 0.000 0.890 54 Q CA -1.258 54.714 55.803 0.282 0.000 0.964 54 Q CB -0.507 28.377 28.738 0.243 0.000 1.076 54 Q HN -0.025 8.461 8.270 0.390 0.018 0.447 55 A N -0.496 122.382 122.820 0.096 0.000 2.271 55 A HA 0.230 4.716 4.320 0.277 0.000 0.317 55 A C -1.079 176.492 177.584 -0.021 0.000 1.245 55 A CA -0.919 51.062 52.037 -0.094 0.000 0.857 55 A CB 1.524 20.070 19.000 -0.757 0.000 1.175 55 A HN -0.150 7.823 8.150 0.016 0.186 0.512 56 I N 3.377 124.028 120.570 0.135 0.000 2.577 56 I HA 0.093 4.269 4.170 0.009 0.000 0.300 56 I C -0.714 175.432 176.117 0.049 0.000 0.990 56 I CA -0.382 60.959 61.300 0.068 0.000 1.283 56 I CB 2.209 40.260 38.000 0.085 0.000 1.411 56 I HN 0.374 8.781 8.210 0.328 0.000 0.515 57 V N 4.011 123.927 119.914 0.004 0.000 2.769 57 V HA 0.322 4.590 4.120 0.053 -0.116 0.312 57 V C -1.469 174.704 176.094 0.131 0.000 1.061 57 V CA -2.401 59.915 62.300 0.027 0.000 0.931 57 V CB 2.984 34.744 31.823 -0.104 0.000 1.010 57 V HN -0.126 8.056 8.190 -0.013 0.000 0.433 58 W N 7.035 128.368 121.300 0.055 0.000 2.187 58 W HA -0.035 4.664 4.660 0.065 0.000 0.348 58 W C -1.703 174.857 176.519 0.069 0.000 1.282 58 W CA 0.290 57.682 57.345 0.077 0.000 1.271 58 W CB 0.361 29.884 29.460 0.106 0.000 1.170 58 W HN 0.340 8.767 8.180 0.411 0.000 0.583 59 P HA 0.101 3.768 4.420 -1.255 0.000 0.307 59 P C -1.722 175.349 177.300 -0.380 0.000 1.306 59 P CA -1.061 61.296 63.100 -1.238 0.000 0.742 59 P CB 0.910 31.658 31.700 -1.587 0.000 1.349 60 L N -2.755 118.321 121.223 -0.244 0.000 2.473 60 L HA 0.060 4.347 4.340 -0.088 0.000 0.268 60 L C 0.409 177.176 176.870 -0.171 0.000 1.215 60 L CA -2.773 51.987 54.840 -0.132 0.000 0.823 60 L CB -2.288 39.736 42.059 -0.058 0.000 1.099 60 L HN 0.242 8.349 8.230 -0.204 0.000 0.483 61 P HA 0.063 4.410 4.420 -0.122 0.000 0.214 61 P C 0.461 177.714 177.300 -0.078 0.000 1.162 61 P CA 2.125 65.167 63.100 -0.096 0.000 0.871 61 P CB 0.425 32.087 31.700 -0.063 0.000 0.783 62 N N -2.595 116.072 118.700 -0.055 0.000 2.230 62 N HA -0.024 4.693 4.740 -0.039 0.000 0.202 62 N C -0.545 174.945 175.510 -0.033 0.000 1.119 62 N CA 0.032 53.059 53.050 -0.038 0.000 0.851 62 N CB 0.073 38.545 38.487 -0.025 0.000 0.990 62 N HN 0.289 8.639 8.380 -0.050 0.000 0.497 63 K N -2.834 117.541 120.400 -0.042 0.000 3.152 63 K HA 0.147 4.452 4.320 -0.025 0.000 0.206 63 K C -1.985 174.592 176.600 -0.037 0.000 1.284 63 K CA -0.555 55.715 56.287 -0.028 0.000 0.813 63 K CB -0.680 31.814 32.500 -0.010 0.000 1.185 63 K HN -0.391 7.764 8.250 -0.060 0.059 0.550 64 R N -1.531 118.926 120.500 -0.072 0.000 2.801 64 R HA 0.010 4.283 4.340 -0.112 0.000 0.273 64 R C -0.048 176.258 176.300 0.010 0.000 1.080 64 R CA -0.282 55.765 56.100 -0.088 0.000 1.197 64 R CB 0.360 30.554 30.300 -0.178 0.000 1.109 64 R HN -0.160 8.059 8.270 -0.085 0.000 0.535 65 c N 2.760 121.415 118.600 0.092 0.000 2.667 65 c HA 0.026 4.725 4.570 0.088 -0.077 0.392 65 c C 0.684 174.823 174.090 0.081 0.000 1.332 65 c CA 1.017 57.416 56.329 0.118 0.000 1.594 65 c CB -2.575 40.052 42.510 0.194 0.000 2.345 65 c HN -0.059 8.265 8.230 0.156 0.000 0.594 66 S N 0.000 115.728 115.700 0.047 0.000 2.498 66 S HA 0.000 4.488 4.470 0.030 0.000 0.327 66 S CA 0.000 58.220 58.200 0.033 0.000 1.107 66 S CB 0.000 63.211 63.200 0.019 0.000 0.593 66 S HN 0.000 8.334 8.310 0.040 0.000 0.517