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 2gda_1_A DATA FIRST_RESID 1 DATA SEQUENCE LCLVCSDEAS GCHYGVLTCG SCKVFFKRAV EGQHNYLCAG RNDCIIDKIR DATA SEQUENCE RKNCPACRYR KCLQAGMNLE AR 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 L HA 0.000 4.331 4.340 -0.016 0.000 0.000 1 L C 0.000 176.858 176.870 -0.020 0.000 0.000 1 L CA 0.000 54.830 54.840 -0.017 0.000 0.000 1 L CB 0.000 42.049 42.059 -0.017 0.000 0.000 2 C N 2.152 121.440 119.300 -0.020 0.000 2.642 2 C HA 0.009 4.456 4.460 -0.022 0.000 0.420 2 C C 0.324 175.298 174.990 -0.027 0.000 1.349 2 C CA 0.721 59.725 59.018 -0.023 0.000 1.821 2 C CB 0.452 28.179 27.740 -0.022 0.000 2.637 2 C HN 0.611 8.721 8.230 -0.019 0.109 0.605 3 L N 7.351 128.554 121.223 -0.033 0.000 2.818 3 L HA 0.193 4.514 4.340 -0.031 0.000 0.243 3 L C -0.488 176.358 176.870 -0.040 0.000 1.185 3 L CA 0.294 55.112 54.840 -0.036 0.000 0.988 3 L CB -0.288 41.747 42.059 -0.041 0.000 1.292 3 L HN 0.131 8.340 8.230 -0.036 0.000 0.519 4 V N -1.694 118.197 119.914 -0.038 0.000 3.097 4 V HA 0.010 4.107 4.120 -0.038 0.000 0.223 4 V C 0.409 176.480 176.094 -0.038 0.000 1.199 4 V CA 1.227 63.504 62.300 -0.037 0.000 1.260 4 V CB 2.198 34.002 31.823 -0.031 0.000 1.155 4 V HN -0.715 7.358 8.190 -0.035 0.096 0.509 5 C N -4.092 115.181 119.300 -0.045 0.000 2.668 5 C HA 0.393 4.984 4.460 -0.050 -0.161 0.301 5 C C -0.633 174.332 174.990 -0.042 0.000 1.351 5 C CA -2.379 56.606 59.018 -0.054 0.000 1.757 5 C CB -0.656 27.033 27.740 -0.086 0.000 2.179 5 C HN -0.641 7.564 8.230 -0.041 0.000 0.586 6 S N 0.112 115.792 115.700 -0.033 0.000 3.378 6 S HA -0.472 4.233 4.470 -0.026 -0.250 0.365 6 S C -1.314 173.271 174.600 -0.025 0.000 0.951 6 S CA 1.713 59.897 58.200 -0.027 0.000 1.274 6 S CB -1.421 61.765 63.200 -0.024 0.000 0.915 6 S HN 0.228 8.499 8.310 -0.033 0.019 0.513 7 D N -1.167 119.218 120.400 -0.025 0.000 2.687 7 D HA 0.130 4.757 4.640 -0.021 0.000 0.264 7 D C -1.564 174.725 176.300 -0.019 0.000 1.091 7 D CA -1.823 52.163 54.000 -0.023 0.000 1.123 7 D CB 3.157 43.940 40.800 -0.028 0.000 1.407 7 D HN -0.538 7.816 8.370 -0.026 0.000 0.591 8 E N -1.678 118.512 120.200 -0.016 0.000 2.299 8 E HA -0.015 4.327 4.350 -0.013 0.000 0.272 8 E C -1.351 175.242 176.600 -0.012 0.000 1.043 8 E CA 0.169 56.561 56.400 -0.013 0.000 0.895 8 E CB -0.062 29.631 29.700 -0.011 0.000 1.011 8 E HN 0.179 8.529 8.360 -0.016 0.000 0.432 9 A N 3.985 126.798 122.820 -0.011 0.000 2.279 9 A HA 0.083 4.398 4.320 -0.008 0.000 0.303 9 A C -0.957 176.623 177.584 -0.007 0.000 1.108 9 A CA -0.556 51.476 52.037 -0.009 0.000 0.830 9 A CB 0.778 19.771 19.000 -0.012 0.000 1.106 9 A HN 0.099 8.242 8.150 -0.012 0.000 0.493 10 S N 0.298 115.996 115.700 -0.004 0.000 2.558 10 S HA 0.109 4.578 4.470 -0.003 0.000 0.238 10 S C -1.179 173.422 174.600 0.002 0.000 1.183 10 S CA -0.898 57.301 58.200 -0.002 0.000 1.185 10 S CB 0.166 63.364 63.200 -0.003 0.000 1.003 10 S HN 0.296 8.605 8.310 -0.002 0.000 0.478 11 G N -0.275 108.526 108.800 0.003 0.000 2.629 11 G HA2 -0.212 3.749 3.960 0.001 0.000 0.686 11 G HA3 -0.212 3.764 3.960 0.027 0.000 0.686 11 G C -2.095 172.811 174.900 0.011 0.000 1.232 11 G CA -0.803 44.304 45.100 0.011 0.000 0.803 11 G HN -0.374 7.914 8.290 -0.003 0.000 0.638 12 C N -0.832 118.465 119.300 -0.006 0.000 2.401 12 C HA 0.199 4.739 4.460 -0.036 -0.102 0.365 12 C C -1.151 173.792 174.990 -0.078 0.000 1.250 12 C CA -1.551 57.440 59.018 -0.045 0.000 2.131 12 C CB 1.901 29.598 27.740 -0.072 0.000 2.445 12 C HN 0.170 8.392 8.230 -0.014 0.000 0.550 13 H N 4.937 123.869 119.070 -0.231 0.000 3.087 13 H HA 0.027 4.356 4.556 -0.377 0.000 0.348 13 H C -1.772 173.244 175.328 -0.520 0.000 1.092 13 H CA 0.854 56.619 56.048 -0.473 0.000 1.285 13 H CB 3.566 32.922 29.762 -0.677 0.000 1.875 13 H HN -0.024 8.203 8.280 -0.089 0.000 0.512 14 Y N -1.576 118.748 120.300 0.040 0.000 4.716 14 Y HA -0.294 4.349 4.550 0.081 -0.044 0.245 14 Y C -0.080 175.807 175.900 -0.023 0.000 1.061 14 Y CA 0.272 58.414 58.100 0.069 0.000 2.094 14 Y CB -2.326 36.255 38.460 0.200 0.000 1.598 14 Y HN 0.498 8.477 8.280 -0.502 0.000 0.687 15 G N -5.139 103.648 108.800 -0.021 0.000 2.213 15 G HA2 -0.392 3.527 3.960 -0.068 0.000 0.236 15 G HA3 -0.392 3.563 3.960 -0.009 0.000 0.236 15 G C -0.918 173.947 174.900 -0.059 0.000 0.991 15 G CA -0.038 45.037 45.100 -0.041 0.000 0.629 15 G HN 0.144 8.290 8.290 -0.123 0.070 0.517 16 V N -0.097 119.776 119.914 -0.068 0.000 3.001 16 V HA 0.266 4.350 4.120 -0.061 0.000 0.314 16 V C -1.276 174.779 176.094 -0.065 0.000 1.099 16 V CA -1.893 60.366 62.300 -0.069 0.000 0.989 16 V CB 3.129 34.901 31.823 -0.086 0.000 1.040 16 V HN -0.907 7.186 8.190 -0.064 0.058 0.434 17 L N 4.001 125.192 121.223 -0.053 0.000 2.433 17 L HA 0.144 4.461 4.340 -0.038 0.000 0.275 17 L C -1.008 175.841 176.870 -0.036 0.000 1.128 17 L CA 0.177 54.993 54.840 -0.040 0.000 0.875 17 L CB -0.505 41.534 42.059 -0.034 0.000 1.171 17 L HN 0.402 8.602 8.230 -0.051 0.000 0.463 18 T N 1.325 115.865 114.554 -0.024 0.000 2.812 18 T HA 0.345 4.684 4.350 -0.019 0.000 0.294 18 T C -0.848 173.852 174.700 -0.000 0.000 1.159 18 T CA -2.287 59.806 62.100 -0.012 0.000 1.008 18 T CB 2.937 71.807 68.868 0.003 0.000 1.289 18 T HN -0.521 7.708 8.240 -0.019 0.000 0.514 19 C N -2.433 116.871 119.300 0.007 0.000 2.694 19 C HA 0.273 4.733 4.460 -0.000 0.000 0.324 19 C C 1.542 176.544 174.990 0.020 0.000 1.813 19 C CA -1.311 57.711 59.018 0.007 0.000 2.009 19 C CB 1.135 28.873 27.740 -0.004 0.000 1.939 19 C HN 0.069 8.305 8.230 0.009 0.000 0.551 20 G N -1.477 107.333 108.800 0.016 0.000 2.396 20 G HA2 -0.271 3.695 3.960 0.010 0.000 0.214 20 G HA3 -0.271 3.696 3.960 0.011 0.000 0.214 20 G C 1.441 176.369 174.900 0.047 0.000 1.166 20 G CA 2.144 47.255 45.100 0.019 0.000 0.793 20 G HN 0.641 8.936 8.290 0.008 0.000 0.533 21 S N 0.516 116.245 115.700 0.048 0.000 2.387 21 S HA 0.019 4.538 4.470 0.082 0.000 0.226 21 S C 1.652 176.346 174.600 0.156 0.000 1.026 21 S CA 2.552 60.795 58.200 0.072 0.000 0.972 21 S CB -0.100 63.108 63.200 0.013 0.000 0.814 21 S HN -0.227 8.097 8.310 0.024 0.000 0.477 22 C N 0.551 119.941 119.300 0.151 0.000 2.432 22 C HA -0.263 4.439 4.460 0.403 0.000 0.280 22 C C 1.663 176.869 174.990 0.360 0.000 1.353 22 C CA 2.378 61.556 59.018 0.267 0.000 1.766 22 C CB -2.181 25.648 27.740 0.148 0.000 1.924 22 C HN -0.245 8.036 8.230 0.084 0.000 0.509 23 K N 1.194 121.766 120.400 0.285 0.000 1.985 23 K HA -0.329 4.334 4.320 0.571 0.000 0.210 23 K C 1.698 178.556 176.600 0.430 0.000 1.047 23 K CA 3.876 60.398 56.287 0.392 0.000 0.932 23 K CB -0.226 32.369 32.500 0.158 0.000 0.716 23 K HN -0.532 7.810 8.250 0.187 0.021 0.439 24 V N -1.383 118.691 119.914 0.267 0.000 2.427 24 V HA -0.378 3.845 4.120 0.172 0.000 0.248 24 V C 2.126 178.331 176.094 0.184 0.000 1.051 24 V CA 3.882 66.297 62.300 0.191 0.000 1.048 24 V CB -0.271 31.631 31.823 0.131 0.000 0.666 24 V HN -0.778 7.540 8.190 0.212 0.000 0.456 25 F N 2.189 122.197 119.950 0.098 0.000 2.046 25 F HA -0.436 4.085 4.527 -0.009 0.000 0.297 25 F C 0.943 176.817 175.800 0.123 0.000 1.123 25 F CA 2.966 61.009 58.000 0.072 0.000 1.199 25 F CB -0.066 38.993 39.000 0.098 0.000 0.972 25 F HN 0.021 8.566 8.300 0.408 0.000 0.474 26 F N 0.021 119.853 119.950 -0.198 0.000 2.146 26 F HA -0.474 3.816 4.527 -0.395 0.000 0.298 26 F C 1.607 177.286 175.800 -0.202 0.000 1.096 26 F CA 3.276 61.129 58.000 -0.244 0.000 1.275 26 F CB 0.429 39.389 39.000 -0.066 0.000 1.008 26 F HN -0.427 8.126 8.300 0.421 0.000 0.480 27 K N -2.001 118.310 120.400 -0.148 0.000 2.288 27 K HA -0.285 3.719 4.320 -0.527 0.000 0.201 27 K C 2.756 179.232 176.600 -0.205 0.000 1.048 27 K CA 2.723 58.844 56.287 -0.277 0.000 0.956 27 K CB -0.245 32.192 32.500 -0.106 0.000 0.746 27 K HN -0.202 8.113 8.250 0.109 0.000 0.461 28 R N -1.984 118.418 120.500 -0.163 0.000 2.128 28 R HA 0.015 4.332 4.340 -0.037 0.000 0.211 28 R C 1.430 177.646 176.300 -0.139 0.000 1.067 28 R CA 1.139 57.167 56.100 -0.120 0.000 1.010 28 R CB -0.366 29.842 30.300 -0.154 0.000 0.922 28 R HN -0.648 7.505 8.270 -0.154 0.025 0.457 29 A N -1.452 121.191 122.820 -0.294 0.000 2.066 29 A HA -0.115 4.174 4.320 -0.053 0.000 0.218 29 A C 1.739 179.261 177.584 -0.102 0.000 1.157 29 A CA 2.506 54.415 52.037 -0.213 0.000 0.670 29 A CB -0.463 18.273 19.000 -0.440 0.000 0.804 29 A HN -0.083 7.849 8.150 -0.363 0.000 0.453 30 V N -2.667 117.129 119.914 -0.196 0.000 2.484 30 V HA -0.061 4.035 4.120 -0.040 0.000 0.236 30 V C 1.209 177.209 176.094 -0.155 0.000 1.062 30 V CA 2.468 64.639 62.300 -0.214 0.000 1.081 30 V CB 1.012 32.461 31.823 -0.623 0.000 0.751 30 V HN -0.468 7.495 8.190 -0.314 0.039 0.484 31 E N 0.000 120.091 120.200 -0.182 0.000 2.341 31 E HA 0.111 4.404 4.350 -0.096 0.000 0.279 31 E C -0.402 176.163 176.600 -0.057 0.000 1.395 31 E CA -0.764 55.567 56.400 -0.115 0.000 1.648 31 E CB -1.989 27.634 29.700 -0.128 0.000 1.524 31 E HN -0.321 7.885 8.360 -0.257 0.000 0.462 32 G N -0.990 107.792 108.800 -0.030 0.000 4.212 32 G HA2 -0.065 3.879 3.960 -0.027 0.000 0.199 32 G HA3 -0.065 4.065 3.960 0.080 -0.123 0.199 32 G C -0.997 173.881 174.900 -0.037 0.000 0.986 32 G CA 0.283 45.383 45.100 0.001 0.000 0.985 32 G HN -0.447 7.734 8.290 -0.045 0.081 0.378 33 Q N 0.407 120.215 119.800 0.013 0.000 2.334 33 Q HA -0.412 4.075 4.340 -0.069 -0.189 0.295 33 Q C -1.487 174.420 176.000 -0.154 0.000 1.179 33 Q CA 0.766 56.525 55.803 -0.074 0.000 0.704 33 Q CB -1.731 26.934 28.738 -0.121 0.000 0.828 33 Q HN -0.203 8.103 8.270 0.060 0.000 0.317 34 H N 4.165 123.058 119.070 -0.295 0.000 2.533 34 H HA 0.223 4.648 4.556 -0.218 0.000 0.343 34 H C -1.174 173.705 175.328 -0.748 0.000 1.160 34 H CA -1.552 54.310 56.048 -0.311 0.000 1.218 34 H CB 3.498 33.222 29.762 -0.062 0.000 1.566 34 H HN 0.035 8.313 8.280 -0.004 0.000 0.522 35 N N 1.005 119.434 118.700 -0.451 0.000 2.422 35 N HA 0.118 4.412 4.740 -0.742 0.000 0.266 35 N C -1.286 173.999 175.510 -0.376 0.000 1.007 35 N CA -0.024 52.716 53.050 -0.517 0.000 0.941 35 N CB 0.592 38.930 38.487 -0.248 0.000 1.115 35 N HN 0.388 8.624 8.380 -0.240 0.000 0.492 36 Y N 2.415 122.718 120.300 0.005 0.000 3.223 36 Y HA 0.078 4.662 4.550 0.056 0.000 0.159 36 Y C -1.028 174.891 175.900 0.033 0.000 0.875 36 Y CA -0.420 57.706 58.100 0.043 0.000 1.850 36 Y CB 0.399 38.908 38.460 0.081 0.000 1.362 36 Y HN 0.400 8.219 8.280 -0.768 0.000 0.341 37 L N -1.791 119.630 121.223 0.329 0.000 1.935 37 L HA -0.236 4.255 4.340 0.253 0.000 0.474 37 L C -1.334 175.634 176.870 0.163 0.000 1.002 37 L CA 0.235 55.193 54.840 0.196 0.000 1.232 37 L CB -0.095 42.005 42.059 0.068 0.000 1.316 37 L HN -0.260 8.402 8.230 0.721 0.000 0.686 38 C N 4.183 123.573 119.300 0.151 0.000 3.090 38 C HA 0.222 4.734 4.460 0.087 0.000 0.227 38 C C -0.489 174.558 174.990 0.095 0.000 1.753 38 C CA -0.220 58.862 59.018 0.108 0.000 1.152 38 C CB 0.009 27.811 27.740 0.104 0.000 2.036 38 C HN 0.203 8.535 8.230 0.169 0.000 0.610 39 A N 0.160 123.032 122.820 0.087 0.000 2.229 39 A HA 0.163 4.527 4.320 0.074 0.000 0.211 39 A C 0.742 178.358 177.584 0.053 0.000 1.193 39 A CA 1.360 53.441 52.037 0.073 0.000 0.879 39 A CB -0.124 18.922 19.000 0.077 0.000 0.911 39 A HN 0.114 8.317 8.150 0.087 0.000 0.492 40 G N -2.249 106.580 108.800 0.048 0.000 2.887 40 G HA2 -0.040 3.939 3.960 0.032 0.000 0.211 40 G HA3 -0.040 3.940 3.960 0.034 0.000 0.211 40 G C 0.179 175.099 174.900 0.034 0.000 1.152 40 G CA 0.426 45.547 45.100 0.036 0.000 0.769 40 G HN 0.103 8.384 8.290 0.056 0.043 0.541 41 R N -0.999 119.525 120.500 0.039 0.000 2.450 41 R HA 0.061 4.418 4.340 0.029 0.000 0.149 41 R C -0.091 176.230 176.300 0.035 0.000 1.895 41 R CA -0.960 55.161 56.100 0.034 0.000 1.488 41 R CB 0.366 30.687 30.300 0.035 0.000 1.316 41 R HN -0.735 7.527 8.270 0.048 0.037 0.474 42 N N 1.094 119.819 118.700 0.042 0.000 2.725 42 N HA -0.338 4.430 4.740 0.047 0.000 0.256 42 N C -1.263 174.266 175.510 0.031 0.000 1.087 42 N CA 0.565 53.639 53.050 0.041 0.000 0.690 42 N CB -0.933 37.579 38.487 0.042 0.000 0.891 42 N HN 0.121 8.530 8.380 0.047 0.000 0.553 43 D N -1.371 119.047 120.400 0.029 0.000 3.105 43 D HA 0.177 4.829 4.640 0.019 0.000 0.291 43 D C 1.068 177.379 176.300 0.018 0.000 1.218 43 D CA 0.479 54.492 54.000 0.021 0.000 1.029 43 D CB -0.062 40.749 40.800 0.019 0.000 1.207 43 D HN 0.323 8.712 8.370 0.033 0.000 0.437 44 C N 1.746 121.057 119.300 0.019 0.000 2.634 44 C HA 0.016 4.482 4.460 0.010 0.000 0.417 44 C C 0.140 175.136 174.990 0.010 0.000 1.334 44 C CA -1.135 57.891 59.018 0.014 0.000 1.829 44 C CB -0.184 27.564 27.740 0.014 0.000 2.665 44 C HN 0.053 8.297 8.230 0.024 0.000 0.614 45 I N 1.417 121.989 120.570 0.003 0.000 2.499 45 I HA 0.126 4.296 4.170 0.000 0.000 0.296 45 I C -0.649 175.463 176.117 -0.009 0.000 0.992 45 I CA -1.223 60.075 61.300 -0.002 0.000 1.297 45 I CB 0.997 38.995 38.000 -0.004 0.000 1.410 45 I HN -0.158 8.053 8.210 0.002 0.000 0.507 46 I N 5.203 125.764 120.570 -0.014 0.000 2.362 46 I HA 0.116 4.267 4.170 -0.032 0.000 0.289 46 I C -1.501 174.596 176.117 -0.032 0.000 0.994 46 I CA -1.742 59.541 61.300 -0.028 0.000 1.158 46 I CB 1.156 39.137 38.000 -0.032 0.000 1.315 46 I HN 0.271 8.474 8.210 -0.012 0.000 0.451 47 D N 4.887 125.264 120.400 -0.037 0.000 3.057 47 D HA 0.125 4.737 4.640 -0.037 0.006 0.328 47 D C -0.668 175.607 176.300 -0.041 0.000 1.317 47 D CA -0.856 53.123 54.000 -0.035 0.000 0.973 47 D CB 1.436 42.221 40.800 -0.025 0.000 1.424 47 D HN -0.028 8.317 8.370 -0.040 0.000 0.569 48 K N -1.165 119.214 120.400 -0.034 0.000 2.519 48 K HA -0.268 4.029 4.320 -0.039 0.000 0.196 48 K C -0.079 176.502 176.600 -0.032 0.000 1.041 48 K CA 2.158 58.425 56.287 -0.033 0.000 0.954 48 K CB 0.014 32.499 32.500 -0.025 0.000 0.774 48 K HN 0.215 8.448 8.250 -0.029 0.000 0.480 49 I N -2.412 118.141 120.570 -0.030 0.000 3.739 49 I HA 0.080 4.236 4.170 -0.024 0.000 0.272 49 I C 1.256 177.356 176.117 -0.028 0.000 1.167 49 I CA 1.119 62.404 61.300 -0.025 0.000 1.386 49 I CB 0.328 38.317 38.000 -0.018 0.000 1.490 49 I HN -0.584 7.531 8.210 -0.029 0.078 0.452 50 R N 0.869 121.351 120.500 -0.029 0.000 2.319 50 R HA -0.073 4.404 4.340 -0.021 -0.150 0.204 50 R C 1.349 177.624 176.300 -0.042 0.000 0.954 50 R CA 1.808 57.892 56.100 -0.027 0.000 1.066 50 R CB -0.701 29.587 30.300 -0.020 0.000 0.991 50 R HN 0.227 8.481 8.270 -0.027 0.000 0.486 51 R N -1.135 119.327 120.500 -0.062 0.000 2.115 51 R HA -0.158 4.115 4.340 -0.112 0.000 0.230 51 R C 1.143 177.381 176.300 -0.103 0.000 1.111 51 R CA 2.113 58.151 56.100 -0.104 0.000 0.976 51 R CB -1.185 29.035 30.300 -0.133 0.000 0.870 51 R HN -0.605 7.548 8.270 -0.056 0.084 0.445 52 K N -1.784 118.578 120.400 -0.065 0.000 2.426 52 K HA -0.031 4.257 4.320 -0.053 0.000 0.193 52 K C 0.518 177.105 176.600 -0.021 0.000 1.028 52 K CA 1.034 57.295 56.287 -0.043 0.000 1.047 52 K CB -0.081 32.401 32.500 -0.031 0.000 0.821 52 K HN -0.649 7.549 8.250 -0.053 0.020 0.513 53 N N -1.758 116.931 118.700 -0.019 0.000 2.395 53 N HA -0.052 4.689 4.740 0.003 0.000 0.175 53 N C -0.992 174.524 175.510 0.009 0.000 1.029 53 N CA 0.873 53.921 53.050 -0.003 0.000 0.897 53 N CB 1.019 39.505 38.487 -0.003 0.000 0.991 53 N HN -0.552 7.621 8.380 -0.030 0.189 0.441 54 C N -0.445 118.856 119.300 0.002 0.000 2.947 54 C HA 0.406 4.897 4.460 0.053 0.000 0.401 54 C C -2.945 172.048 174.990 0.005 0.000 1.019 54 C CA -2.186 56.849 59.018 0.028 0.000 1.230 54 C CB 2.294 30.055 27.740 0.034 0.000 1.644 54 C HN -0.571 7.645 8.230 -0.023 0.000 0.523 55 P HA 0.280 4.617 4.420 -0.139 0.000 0.250 55 P C -2.184 175.182 177.300 0.111 0.000 1.808 55 P CA -0.337 62.787 63.100 0.041 0.000 1.117 55 P CB -0.203 31.581 31.700 0.140 0.000 1.602 56 A N -2.099 120.773 122.820 0.087 0.000 1.988 56 A HA 0.207 4.413 4.320 -0.189 0.000 0.198 56 A C 1.170 178.806 177.584 0.088 0.000 1.507 56 A CA 1.542 53.624 52.037 0.074 0.000 0.901 56 A CB 0.602 19.733 19.000 0.219 0.000 1.007 56 A HN -0.616 7.517 8.150 0.085 0.068 0.502 57 C N -0.572 118.778 119.300 0.083 0.000 2.429 57 C HA -0.359 4.148 4.460 0.079 0.000 0.277 57 C C 1.854 176.884 174.990 0.066 0.000 1.262 57 C CA 4.204 63.263 59.018 0.067 0.000 1.733 57 C CB -1.436 26.327 27.740 0.039 0.000 2.010 57 C HN -0.396 7.878 8.230 0.073 0.000 0.483 58 R N -2.881 117.656 120.500 0.062 0.000 2.189 58 R HA -0.287 4.074 4.340 0.035 0.000 0.223 58 R C 1.640 178.103 176.300 0.273 0.000 1.092 58 R CA 2.698 58.846 56.100 0.079 0.000 0.989 58 R CB -1.051 29.189 30.300 -0.101 0.000 0.876 58 R HN 0.299 8.586 8.270 0.029 0.000 0.457 59 Y N 2.366 122.758 120.300 0.155 0.000 2.269 59 Y HA -0.141 4.511 4.550 0.170 0.000 0.294 59 Y C 1.127 177.049 175.900 0.036 0.000 1.120 59 Y CA 2.758 60.884 58.100 0.044 0.000 1.159 59 Y CB 1.275 39.483 38.460 -0.421 0.000 1.024 59 Y HN -0.618 7.662 8.280 0.268 0.161 0.532 60 R N -2.243 118.308 120.500 0.085 0.000 2.148 60 R HA -0.330 3.996 4.340 -0.024 0.000 0.223 60 R C 1.766 178.050 176.300 -0.025 0.000 1.088 60 R CA 3.102 59.220 56.100 0.029 0.000 0.985 60 R CB -0.442 29.918 30.300 0.101 0.000 0.880 60 R HN -0.346 8.024 8.270 0.167 0.000 0.451 61 K N 0.790 121.182 120.400 -0.013 0.000 2.031 61 K HA -0.167 4.139 4.320 -0.024 0.000 0.205 61 K C 2.007 178.565 176.600 -0.071 0.000 1.049 61 K CA 3.045 59.315 56.287 -0.027 0.000 0.939 61 K CB -0.155 32.340 32.500 -0.008 0.000 0.717 61 K HN 0.181 8.427 8.250 0.024 0.019 0.438 62 C N -2.235 117.001 119.300 -0.106 0.000 2.425 62 C HA -0.288 4.078 4.460 -0.158 0.000 0.277 62 C C 1.574 176.398 174.990 -0.276 0.000 1.280 62 C CA 2.710 61.606 59.018 -0.204 0.000 1.744 62 C CB -0.721 26.872 27.740 -0.244 0.000 1.989 62 C HN -0.612 7.581 8.230 -0.062 0.000 0.491 63 L N 0.023 121.093 121.223 -0.256 0.000 2.093 63 L HA -0.307 3.909 4.340 -0.207 0.000 0.208 63 L C 2.263 179.069 176.870 -0.107 0.000 1.085 63 L CA 2.322 57.051 54.840 -0.185 0.000 0.755 63 L CB -0.495 41.470 42.059 -0.157 0.000 0.904 63 L HN -0.758 7.317 8.230 -0.258 0.000 0.435 64 Q N -1.611 118.138 119.800 -0.085 0.000 2.167 64 Q HA -0.287 4.030 4.340 -0.038 0.000 0.202 64 Q C 1.433 177.400 176.000 -0.055 0.000 0.970 64 Q CA 2.383 58.155 55.803 -0.052 0.000 0.855 64 Q CB 0.108 28.825 28.738 -0.035 0.000 0.911 64 Q HN -0.596 7.534 8.270 -0.089 0.086 0.438 65 A N -2.254 120.519 122.820 -0.078 0.000 1.930 65 A HA -0.117 4.170 4.320 -0.056 0.000 0.217 65 A C 0.502 178.044 177.584 -0.070 0.000 1.175 65 A CA 1.174 53.166 52.037 -0.075 0.000 0.627 65 A CB 0.524 19.469 19.000 -0.092 0.000 0.815 65 A HN -0.501 7.470 8.150 -0.098 0.120 0.443 66 G N -3.329 105.420 108.800 -0.085 0.000 2.161 66 G HA2 -0.141 3.790 3.960 -0.047 0.000 0.140 66 G HA3 -0.141 3.790 3.960 -0.048 0.000 0.140 66 G C -0.613 174.244 174.900 -0.073 0.000 1.040 66 G CA -0.698 44.365 45.100 -0.062 0.000 0.735 66 G HN -0.743 7.386 8.290 -0.111 0.094 0.496 67 M N 0.373 119.881 119.600 -0.153 0.000 2.248 67 M HA -0.007 4.564 4.480 -0.133 -0.171 0.337 67 M C -0.516 175.768 176.300 -0.027 0.000 1.121 67 M CA 0.166 55.331 55.300 -0.225 0.000 1.155 67 M CB 0.327 32.481 32.600 -0.742 0.000 1.514 67 M HN -0.586 7.587 8.290 -0.195 0.000 0.452 68 N N 0.817 119.619 118.700 0.171 0.000 2.666 68 N HA 0.037 5.001 4.740 0.373 0.000 0.260 68 N C -2.044 173.684 175.510 0.363 0.000 1.077 68 N CA 0.346 53.562 53.050 0.277 0.000 1.026 68 N CB 3.652 42.221 38.487 0.138 0.000 1.653 68 N HN 0.174 8.581 8.380 0.209 0.097 0.533 69 L N 1.068 122.452 121.223 0.267 0.000 2.805 69 L HA 0.288 4.738 4.340 0.183 0.000 0.237 69 L C -1.055 175.856 176.870 0.068 0.000 1.252 69 L CA 0.107 54.962 54.840 0.025 0.000 1.064 69 L CB -0.625 41.145 42.059 -0.482 0.000 1.361 69 L HN 0.423 8.768 8.230 0.192 0.000 0.474 70 E N -1.474 118.803 120.200 0.128 0.000 4.071 70 E HA 0.036 4.449 4.350 0.104 0.000 0.230 70 E C -1.544 175.115 176.600 0.098 0.000 1.138 70 E CA -0.338 56.118 56.400 0.093 0.000 1.388 70 E CB 0.001 29.729 29.700 0.047 0.000 1.220 70 E HN -0.105 8.212 8.360 0.167 0.143 0.404 71 A N -1.093 121.807 122.820 0.133 0.000 2.288 71 A HA 0.284 4.645 4.320 0.068 0.000 0.328 71 A C -1.304 176.310 177.584 0.051 0.000 1.123 71 A CA -0.329 51.762 52.037 0.091 0.000 0.861 71 A CB 1.682 20.747 19.000 0.108 0.000 1.272 71 A HN -0.182 8.085 8.150 0.196 0.000 0.490 72 R N 0.000 120.511 120.500 0.018 0.000 2.786 72 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 72 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 72 R CB 0.000 30.302 30.300 0.003 0.000 0.687 72 R HN 0.000 8.280 8.270 0.016 0.000 0.535