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 1hyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE RKWAEDNEVQ NCMACGKGFS VTVRRHHCRQ CGNIFCAECS AKNALTPSSK DATA SEQUENCE KPVRVCDACF NDLQG 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 R HA 0.000 4.394 4.340 0.089 0.000 0.208 1 R C 0.000 176.395 176.300 0.158 0.000 0.893 1 R CA 0.000 56.174 56.100 0.124 0.000 0.921 1 R CB 0.000 30.362 30.300 0.103 0.000 0.687 2 K N 0.110 120.657 120.400 0.245 0.000 2.209 2 K HA -0.162 4.193 4.320 0.057 0.000 0.204 2 K C -0.283 176.388 176.600 0.118 0.000 1.048 2 K CA 0.681 57.090 56.287 0.203 0.000 0.940 2 K CB 0.242 32.986 32.500 0.408 0.000 0.729 2 K HN -0.092 8.322 8.250 0.272 0.000 0.451 3 W N -2.921 118.380 121.300 0.000 0.000 2.512 3 W HA 0.044 4.686 4.660 -0.030 0.000 0.335 3 W C -0.695 175.848 176.519 0.040 0.000 1.088 3 W CA -1.066 56.279 57.345 -0.000 0.000 1.236 3 W CB 1.234 30.696 29.460 0.003 0.000 1.307 3 W HN -0.653 7.878 8.180 0.630 0.026 0.567 4 A N 3.458 126.390 122.820 0.188 0.000 2.906 4 A HA 0.033 4.513 4.320 0.111 -0.094 0.289 4 A C -0.486 177.253 177.584 0.258 0.000 1.675 4 A CA 0.096 52.241 52.037 0.179 0.000 1.372 4 A CB -0.615 18.459 19.000 0.124 0.000 1.091 4 A HN 0.459 8.649 8.150 0.066 0.000 0.579 5 E N 6.312 126.625 120.200 0.189 0.000 2.341 5 E HA 0.006 4.419 4.350 0.106 0.000 0.279 5 E C -0.651 175.970 176.600 0.036 0.000 1.395 5 E CA -1.682 54.788 56.400 0.116 0.000 1.648 5 E CB -0.402 29.372 29.700 0.123 0.000 1.524 5 E HN 0.354 9.091 8.360 0.172 -0.274 0.462 6 D N 0.274 120.680 120.400 0.010 0.000 3.039 6 D HA -0.353 4.285 4.640 -0.004 0.000 0.222 6 D C 0.151 176.462 176.300 0.019 0.000 1.179 6 D CA 1.463 55.460 54.000 -0.006 0.000 0.880 6 D CB -0.807 39.967 40.800 -0.042 0.000 1.115 6 D HN -0.243 8.073 8.370 0.016 0.063 0.416 7 N N -1.991 116.730 118.700 0.035 0.000 2.258 7 N HA -0.266 4.492 4.740 0.030 0.000 0.187 7 N C 0.391 175.917 175.510 0.027 0.000 1.012 7 N CA 1.944 55.014 53.050 0.034 0.000 0.870 7 N CB 0.238 38.751 38.487 0.044 0.000 0.977 7 N HN 0.130 8.486 8.380 0.049 0.054 0.434 8 E N -5.111 115.107 120.200 0.029 0.000 2.951 8 E HA 0.067 4.433 4.350 0.026 0.000 0.110 8 E C -1.286 175.334 176.600 0.034 0.000 0.875 8 E CA 0.141 56.557 56.400 0.027 0.000 1.559 8 E CB -0.080 29.631 29.700 0.019 0.000 0.927 8 E HN -0.283 8.069 8.360 0.034 0.029 0.336 9 V N 0.040 119.986 119.914 0.053 0.000 2.365 9 V HA -0.141 4.006 4.120 0.046 0.000 0.232 9 V C -0.237 175.926 176.094 0.116 0.000 1.065 9 V CA 2.083 64.430 62.300 0.079 0.000 1.054 9 V CB 0.502 32.390 31.823 0.109 0.000 0.685 9 V HN -0.460 7.761 8.190 0.051 0.000 0.480 10 Q N -4.419 115.523 119.800 0.238 0.000 2.461 10 Q HA -0.269 4.397 4.340 0.545 0.000 0.273 10 Q C -1.522 174.535 176.000 0.096 0.000 1.163 10 Q CA 1.030 57.028 55.803 0.326 0.000 0.929 10 Q CB -1.855 26.958 28.738 0.126 0.000 1.334 10 Q HN 0.374 8.782 8.270 0.230 0.000 0.499 11 N N -3.340 115.295 118.700 -0.108 0.000 3.063 11 N HA 0.164 4.520 4.740 -1.061 -0.253 0.242 11 N C -1.005 174.157 175.510 -0.580 0.000 1.146 11 N CA -0.334 52.323 53.050 -0.655 0.000 0.974 11 N CB 1.676 40.013 38.487 -0.250 0.000 1.584 11 N HN -0.538 8.005 8.380 0.307 0.022 0.636 12 C N 3.913 122.611 119.300 -1.004 0.000 2.867 12 C HA -0.299 4.451 4.460 0.275 -0.125 0.385 12 C C 1.368 176.324 174.990 -0.056 0.000 1.270 12 C CA 0.858 59.800 59.018 -0.127 0.000 2.000 12 C CB 2.263 29.989 27.740 -0.023 0.000 2.664 12 C HN -0.057 7.060 8.230 -1.855 0.000 0.730 13 M N 1.450 121.074 119.600 0.039 0.000 2.398 13 M HA -0.064 4.408 4.480 -0.012 0.000 0.261 13 M C 1.634 178.031 176.300 0.162 0.000 1.125 13 M CA 2.481 57.808 55.300 0.045 0.000 1.183 13 M CB -0.678 31.883 32.600 -0.066 0.000 1.322 13 M HN 0.688 8.945 8.290 0.084 0.083 0.467 14 A N -0.881 122.141 122.820 0.336 0.000 1.889 14 A HA -0.155 4.264 4.320 0.165 0.000 0.209 14 A C 1.751 179.395 177.584 0.100 0.000 1.315 14 A CA 2.228 54.389 52.037 0.206 0.000 0.611 14 A CB -0.535 18.580 19.000 0.191 0.000 0.950 14 A HN -0.336 8.174 8.150 0.600 0.000 0.477 15 C N -4.710 114.643 119.300 0.088 0.000 2.398 15 C HA -0.411 4.062 4.460 0.022 0.000 0.282 15 C C 1.239 176.221 174.990 -0.014 0.000 1.275 15 C CA 0.398 59.434 59.018 0.031 0.000 1.797 15 C CB 0.026 27.789 27.740 0.038 0.000 1.991 15 C HN -0.372 7.932 8.230 0.125 0.000 0.505 16 G N 1.199 109.980 108.800 -0.031 0.000 2.323 16 G HA2 -0.452 3.644 3.960 -0.138 0.000 0.292 16 G HA3 -0.452 3.468 3.960 -0.067 0.000 0.292 16 G C -1.025 173.773 174.900 -0.171 0.000 1.040 16 G CA 0.581 45.618 45.100 -0.104 0.000 0.942 16 G HN -0.303 7.960 8.290 0.022 0.040 0.506 17 K N -1.109 119.147 120.400 -0.239 0.000 2.118 17 K HA 0.189 4.417 4.320 -0.153 0.000 0.267 17 K C 0.279 176.635 176.600 -0.406 0.000 0.991 17 K CA -1.406 54.739 56.287 -0.236 0.000 0.916 17 K CB 0.995 33.405 32.500 -0.149 0.000 1.041 17 K HN -0.879 7.224 8.250 -0.240 0.004 0.455 18 G N 1.163 109.816 108.800 -0.244 0.000 2.494 18 G HA2 -0.074 3.869 3.960 -0.287 0.000 0.297 18 G HA3 -0.074 3.817 3.960 -0.114 0.000 0.297 18 G C -0.468 174.352 174.900 -0.134 0.000 0.971 18 G CA -0.457 44.515 45.100 -0.214 0.000 1.378 18 G HN 0.189 8.387 8.290 -0.154 0.000 0.456 19 F N 4.483 124.419 119.950 -0.023 0.000 2.568 19 F HA -0.324 4.184 4.527 -0.032 0.000 0.394 19 F C 0.062 175.845 175.800 -0.027 0.000 1.032 19 F CA 0.698 58.677 58.000 -0.035 0.000 1.242 19 F CB -0.279 38.685 39.000 -0.059 0.000 0.966 19 F HN -0.612 7.276 8.300 -0.687 0.000 0.560 20 S N 2.400 118.213 115.700 0.188 0.000 2.911 20 S HA 0.354 4.873 4.470 0.081 0.000 0.319 20 S C -0.080 174.560 174.600 0.066 0.000 1.154 20 S CA -1.144 57.112 58.200 0.093 0.000 0.857 20 S CB 2.482 65.719 63.200 0.063 0.000 1.279 20 S HN -0.254 8.189 8.310 0.222 0.000 0.593 21 V N -5.673 114.266 119.914 0.042 0.000 2.913 21 V HA -0.097 4.035 4.120 0.019 0.000 0.260 21 V C 0.332 176.445 176.094 0.032 0.000 1.098 21 V CA 1.922 64.238 62.300 0.027 0.000 1.121 21 V CB -0.206 31.630 31.823 0.020 0.000 0.714 21 V HN 0.293 8.506 8.190 0.038 0.000 0.487 22 T N -0.943 113.637 114.554 0.043 0.000 2.901 22 T HA -0.011 4.361 4.350 0.036 0.000 0.252 22 T C 0.483 175.221 174.700 0.064 0.000 1.035 22 T CA 1.331 63.458 62.100 0.045 0.000 1.142 22 T CB 0.560 69.453 68.868 0.042 0.000 0.869 22 T HN -0.696 7.529 8.240 0.047 0.044 0.442 23 V N 2.527 122.495 119.914 0.091 0.000 2.481 23 V HA 0.007 4.200 4.120 0.121 0.000 0.286 23 V C -0.896 175.264 176.094 0.110 0.000 1.042 23 V CA -0.367 62.012 62.300 0.132 0.000 0.928 23 V CB 1.059 32.990 31.823 0.179 0.000 0.986 23 V HN -0.809 7.436 8.190 0.093 0.000 0.462 24 R N 5.532 126.061 120.500 0.049 0.000 2.524 24 R HA 0.149 4.359 4.340 -0.217 0.000 0.236 24 R C -0.844 175.029 176.300 -0.711 0.000 1.240 24 R CA -1.095 54.871 56.100 -0.223 0.000 1.111 24 R CB 1.282 31.547 30.300 -0.058 0.000 1.436 24 R HN 0.390 8.739 8.270 0.132 0.000 0.573 25 R N -1.758 117.958 120.500 -1.305 0.000 2.621 25 R HA 0.209 3.620 4.340 -1.549 0.000 0.292 25 R C -1.504 173.922 176.300 -1.458 0.000 0.969 25 R CA -0.851 54.239 56.100 -1.682 0.000 0.887 25 R CB 2.856 31.931 30.300 -2.042 0.000 1.180 25 R HN 0.156 7.798 8.270 -1.046 0.000 0.450 26 H N 4.379 123.318 119.070 -0.219 0.000 3.017 26 H HA 0.442 4.873 4.556 -0.207 0.000 0.340 26 H C -1.286 174.102 175.328 0.101 0.000 1.014 26 H CA -1.022 54.980 56.048 -0.077 0.000 1.341 26 H CB 3.283 33.067 29.762 0.036 0.000 1.739 26 H HN 1.068 9.069 8.280 -0.294 0.102 0.506 27 H N 2.068 121.206 119.070 0.114 0.000 2.479 27 H HA 0.638 5.368 4.556 -0.055 -0.207 0.335 27 H C -0.821 174.602 175.328 0.159 0.000 1.142 27 H CA -2.918 53.159 56.048 0.048 0.000 1.234 27 H CB 0.524 30.276 29.762 -0.017 0.000 1.503 27 H HN 0.187 8.367 8.280 -0.168 0.000 0.510 28 C N 2.487 121.961 119.300 0.290 0.000 2.627 28 C HA -0.248 4.541 4.460 0.319 -0.138 0.404 28 C C 0.694 175.713 174.990 0.047 0.000 1.340 28 C CA -0.615 58.569 59.018 0.275 0.000 1.758 28 C CB 1.561 29.568 27.740 0.445 0.000 2.501 28 C HN 0.593 8.804 8.230 0.143 0.105 0.588 29 R N 6.862 127.399 120.500 0.062 0.000 2.280 29 R HA -0.260 4.049 4.340 -0.051 0.000 0.207 29 R C 1.148 177.481 176.300 0.055 0.000 1.043 29 R CA 2.399 58.518 56.100 0.032 0.000 1.006 29 R CB -0.324 30.037 30.300 0.101 0.000 0.885 29 R HN 0.545 8.897 8.270 0.137 0.000 0.467 30 Q N -1.900 117.938 119.800 0.063 0.000 2.019 30 Q HA -0.046 4.324 4.340 0.051 0.000 0.195 30 Q C 1.701 177.703 176.000 0.004 0.000 0.981 30 Q CA 1.798 57.631 55.803 0.049 0.000 0.832 30 Q CB 0.654 29.436 28.738 0.072 0.000 0.902 30 Q HN -0.560 7.709 8.270 0.094 0.058 0.461 31 C N -3.244 116.076 119.300 0.033 0.000 2.435 31 C HA -0.144 4.306 4.460 -0.017 0.000 0.279 31 C C 1.011 175.946 174.990 -0.092 0.000 1.321 31 C CA 1.203 60.222 59.018 0.001 0.000 1.752 31 C CB 1.018 28.811 27.740 0.089 0.000 1.959 31 C HN -0.327 7.955 8.230 0.087 0.000 0.500 32 G N 0.687 109.418 108.800 -0.115 0.000 2.356 32 G HA2 -0.339 3.543 3.960 -0.319 0.000 0.233 32 G HA3 -0.339 3.405 3.960 -0.361 0.000 0.233 32 G C -1.948 172.825 174.900 -0.212 0.000 1.105 32 G CA -0.170 44.773 45.100 -0.261 0.000 0.861 32 G HN -0.091 8.165 8.290 -0.035 0.013 0.493 33 N N -1.514 117.062 118.700 -0.205 0.000 2.328 33 N HA 0.266 4.824 4.740 -0.303 0.000 0.299 33 N C -1.630 173.510 175.510 -0.616 0.000 1.179 33 N CA -1.308 51.481 53.050 -0.434 0.000 0.793 33 N CB 3.155 41.310 38.487 -0.555 0.000 1.366 33 N HN -0.695 7.618 8.380 -0.112 0.000 0.493 34 I N 1.379 121.619 120.570 -0.550 0.000 2.325 34 I HA -0.009 4.115 4.170 -0.077 0.000 0.291 34 I C -1.872 174.003 176.117 -0.403 0.000 1.019 34 I CA -0.543 60.593 61.300 -0.272 0.000 1.302 34 I CB -0.844 37.154 38.000 -0.003 0.000 1.401 34 I HN 0.365 8.307 8.210 -0.447 0.000 0.485 35 F N 6.103 126.210 119.950 0.263 0.000 2.546 35 F HA 0.465 5.128 4.527 0.228 0.000 0.320 35 F C -0.318 175.687 175.800 0.342 0.000 1.076 35 F CA -2.284 55.872 58.000 0.259 0.000 0.928 35 F CB 4.001 43.115 39.000 0.190 0.000 1.189 35 F HN 1.219 9.467 8.300 0.150 0.142 0.465 36 C N -0.546 119.100 119.300 0.576 0.000 2.563 36 C HA 0.486 5.467 4.460 0.647 -0.133 0.358 36 C C 1.450 176.710 174.990 0.450 0.000 1.336 36 C CA -2.080 57.268 59.018 0.551 0.000 2.454 36 C CB 3.383 31.382 27.740 0.432 0.000 2.448 36 C HN 0.135 8.672 8.230 0.511 0.000 0.670 37 A N 0.105 123.192 122.820 0.446 0.000 2.093 37 A HA -0.318 4.225 4.320 0.372 0.000 0.222 37 A C 0.054 177.731 177.584 0.155 0.000 1.162 37 A CA 2.709 54.949 52.037 0.339 0.000 0.655 37 A CB -0.541 18.614 19.000 0.259 0.000 0.805 37 A HN 0.492 8.865 8.150 0.371 0.000 0.461 38 E N -4.251 116.041 120.200 0.152 0.000 2.140 38 E HA -0.151 4.220 4.350 0.036 0.000 0.191 38 E C 2.475 179.103 176.600 0.046 0.000 0.973 38 E CA 1.877 58.320 56.400 0.071 0.000 0.829 38 E CB 0.613 30.354 29.700 0.068 0.000 0.781 38 E HN -0.656 7.771 8.360 0.199 0.053 0.466 39 C N -0.287 119.071 119.300 0.097 0.000 2.475 39 C HA -0.074 4.337 4.460 -0.082 0.000 0.279 39 C C 0.738 175.710 174.990 -0.029 0.000 1.322 39 C CA 2.487 61.503 59.018 -0.004 0.000 1.734 39 C CB 0.240 28.036 27.740 0.093 0.000 2.005 39 C HN -0.602 7.648 8.230 0.177 0.087 0.495 40 S N -1.703 114.083 115.700 0.145 0.000 2.679 40 S HA 0.030 4.563 4.470 0.106 0.000 0.233 40 S C -0.053 174.539 174.600 -0.014 0.000 0.951 40 S CA -0.351 57.930 58.200 0.135 0.000 0.973 40 S CB -1.044 62.350 63.200 0.323 0.000 0.778 40 S HN 0.163 8.622 8.310 0.248 0.000 0.477 41 A N 2.373 125.157 122.820 -0.060 0.000 2.543 41 A HA -0.004 4.237 4.320 -0.132 0.000 0.258 41 A C -1.446 176.008 177.584 -0.215 0.000 1.391 41 A CA -0.077 51.887 52.037 -0.123 0.000 1.066 41 A CB -0.844 18.102 19.000 -0.091 0.000 0.972 41 A HN -0.724 7.297 8.150 -0.041 0.104 0.560 42 K N -1.211 119.043 120.400 -0.244 0.000 2.550 42 K HA 0.169 4.113 4.320 -0.627 0.000 0.252 42 K C -2.542 173.882 176.600 -0.294 0.000 0.943 42 K CA -0.286 55.697 56.287 -0.507 0.000 0.806 42 K CB 3.289 35.402 32.500 -0.646 0.000 1.289 42 K HN -0.430 7.615 8.250 -0.149 0.116 0.435 43 N N 1.656 120.204 118.700 -0.253 0.000 2.262 43 N HA 0.468 5.390 4.740 0.148 -0.092 0.295 43 N C -1.787 173.953 175.510 0.383 0.000 1.161 43 N CA -0.655 52.451 53.050 0.093 0.000 0.767 43 N CB 4.160 42.665 38.487 0.031 0.000 1.499 43 N HN 0.179 8.299 8.380 -0.434 0.000 0.476 44 A N 0.833 123.872 122.820 0.365 0.000 2.475 44 A HA 0.419 4.949 4.320 0.350 0.000 0.301 44 A C -2.568 175.093 177.584 0.127 0.000 1.059 44 A CA -1.636 50.569 52.037 0.281 0.000 0.710 44 A CB 3.569 22.655 19.000 0.143 0.000 1.288 44 A HN 0.196 8.503 8.150 0.261 0.000 0.408 45 L N 1.581 122.852 121.223 0.081 0.000 2.290 45 L HA 0.095 4.609 4.340 0.056 -0.140 0.284 45 L C -0.193 176.692 176.870 0.026 0.000 1.078 45 L CA -0.829 54.041 54.840 0.050 0.000 0.815 45 L CB 1.115 43.198 42.059 0.040 0.000 1.162 45 L HN 0.387 8.664 8.230 0.079 0.000 0.435 46 T N 1.830 116.401 114.554 0.029 0.000 2.859 46 T HA 0.561 4.915 4.350 0.006 0.000 0.281 46 T C -1.107 173.602 174.700 0.015 0.000 1.005 46 T CA -3.171 58.939 62.100 0.018 0.000 1.025 46 T CB 1.336 70.221 68.868 0.028 0.000 0.977 46 T HN -0.100 8.162 8.240 0.037 0.000 0.458 47 P HA 0.066 4.490 4.420 0.008 0.000 0.237 47 P C -0.007 177.299 177.300 0.010 0.000 1.178 47 P CA 1.545 64.649 63.100 0.007 0.000 0.766 47 P CB -0.058 31.643 31.700 0.002 0.000 0.876 48 S N -2.316 113.392 115.700 0.014 0.000 2.406 48 S HA -0.133 4.346 4.470 0.014 0.000 0.228 48 S C 0.834 175.445 174.600 0.018 0.000 1.020 48 S CA 2.064 60.275 58.200 0.017 0.000 0.965 48 S CB 0.104 63.318 63.200 0.024 0.000 0.798 48 S HN 0.027 8.268 8.310 0.015 0.078 0.488 49 S N -1.820 113.891 115.700 0.019 0.000 2.893 49 S HA 0.141 4.619 4.470 0.014 0.000 0.258 49 S C -1.158 173.452 174.600 0.016 0.000 1.034 49 S CA -0.122 58.088 58.200 0.017 0.000 1.167 49 S CB 1.060 64.273 63.200 0.022 0.000 1.137 49 S HN -0.729 7.594 8.310 0.021 0.000 0.650 50 K N -2.652 117.758 120.400 0.016 0.000 3.096 50 K HA -0.449 3.914 4.320 0.015 -0.034 0.266 50 K C -1.885 174.727 176.600 0.020 0.000 1.043 50 K CA 1.229 57.525 56.287 0.016 0.000 0.758 50 K CB -2.498 30.009 32.500 0.012 0.000 1.260 50 K HN -0.110 8.150 8.250 0.016 0.000 0.481 51 K N -5.470 114.945 120.400 0.026 0.000 2.546 51 K HA 0.428 4.765 4.320 0.028 0.000 0.264 51 K C -2.738 173.888 176.600 0.043 0.000 0.937 51 K CA -2.970 53.336 56.287 0.031 0.000 0.833 51 K CB 2.319 34.836 32.500 0.028 0.000 1.378 51 K HN -0.568 7.698 8.250 0.027 0.000 0.432 52 P HA 0.156 4.819 4.420 0.077 -0.196 0.273 52 P C -0.502 176.841 177.300 0.073 0.000 1.319 52 P CA -0.305 62.835 63.100 0.066 0.000 0.885 52 P CB -1.067 30.670 31.700 0.061 0.000 1.015 53 V N 1.039 121.003 119.914 0.085 0.000 2.649 53 V HA 0.133 4.304 4.120 0.086 0.000 0.292 53 V C -0.609 175.554 176.094 0.116 0.000 1.055 53 V CA -1.946 60.410 62.300 0.094 0.000 1.023 53 V CB 1.519 33.397 31.823 0.091 0.000 0.992 53 V HN 0.188 8.428 8.190 0.085 0.000 0.480 54 R N 4.376 124.949 120.500 0.121 0.000 2.347 54 R HA -0.039 4.364 4.340 0.105 0.000 0.304 54 R C -0.833 175.571 176.300 0.173 0.000 1.072 54 R CA 0.722 56.903 56.100 0.135 0.000 0.980 54 R CB 0.050 30.440 30.300 0.151 0.000 0.986 54 R HN 0.430 8.772 8.270 0.120 0.000 0.448 55 V N -1.432 118.586 119.914 0.173 0.000 3.188 55 V HA 0.531 4.797 4.120 0.244 0.000 0.305 55 V C -2.205 173.986 176.094 0.161 0.000 1.232 55 V CA -2.710 59.712 62.300 0.203 0.000 1.043 55 V CB 3.941 35.878 31.823 0.190 0.000 1.068 55 V HN -0.257 8.018 8.190 0.140 0.000 0.439 56 C N -0.718 118.652 119.300 0.117 0.000 2.633 56 C HA 0.267 4.797 4.460 -0.147 -0.158 0.345 56 C C 1.003 175.958 174.990 -0.057 0.000 1.384 56 C CA -0.870 58.054 59.018 -0.157 0.000 2.418 56 C CB 2.458 29.760 27.740 -0.731 0.000 2.425 56 C HN -0.072 8.278 8.230 0.200 0.000 0.705 57 D N 0.576 120.901 120.400 -0.126 0.000 2.104 57 D HA -0.412 4.222 4.640 -0.011 0.000 0.194 57 D C 1.082 177.453 176.300 0.117 0.000 0.994 57 D CA 3.854 57.850 54.000 -0.006 0.000 0.830 57 D CB 0.152 40.910 40.800 -0.069 0.000 0.959 57 D HN -0.104 8.126 8.370 -0.234 0.000 0.452 58 A N -0.855 121.971 122.820 0.010 0.000 1.828 58 A HA -0.265 4.079 4.320 0.040 0.000 0.215 58 A C 2.263 179.880 177.584 0.055 0.000 1.203 58 A CA 3.089 55.143 52.037 0.028 0.000 0.614 58 A CB -0.901 18.087 19.000 -0.020 0.000 0.844 58 A HN -0.306 7.793 8.150 -0.086 0.000 0.445 59 C N -2.629 116.702 119.300 0.052 0.000 2.403 59 C HA -0.456 4.021 4.460 0.029 0.000 0.277 59 C C 1.929 176.962 174.990 0.072 0.000 1.248 59 C CA 3.000 62.053 59.018 0.059 0.000 1.762 59 C CB -0.367 27.424 27.740 0.085 0.000 2.014 59 C HN -0.681 7.564 8.230 0.026 0.000 0.486 60 F N 2.481 122.425 119.950 -0.010 0.000 2.120 60 F HA -0.453 4.079 4.527 0.008 0.000 0.300 60 F C 1.194 176.990 175.800 -0.005 0.000 1.095 60 F CA 3.696 61.694 58.000 -0.004 0.000 1.249 60 F CB -0.045 38.947 39.000 -0.014 0.000 0.995 60 F HN 0.086 8.530 8.300 0.261 0.012 0.480 61 N N -2.055 116.454 118.700 -0.319 0.000 2.415 61 N HA -0.218 4.073 4.740 -0.748 0.000 0.176 61 N C 1.724 177.103 175.510 -0.219 0.000 1.042 61 N CA 2.175 54.980 53.050 -0.408 0.000 0.902 61 N CB 0.195 38.620 38.487 -0.104 0.000 0.986 61 N HN -0.471 7.859 8.380 0.069 0.091 0.447 62 D N -1.205 119.124 120.400 -0.117 0.000 2.234 62 D HA -0.051 4.549 4.640 -0.066 0.000 0.205 62 D C 1.522 177.774 176.300 -0.080 0.000 0.962 62 D CA 2.521 56.478 54.000 -0.072 0.000 0.855 62 D CB 0.557 41.341 40.800 -0.027 0.000 0.951 62 D HN -0.221 7.967 8.370 -0.075 0.137 0.500 63 L N -5.136 116.025 121.223 -0.102 0.000 2.575 63 L HA 0.380 4.687 4.340 -0.055 0.000 0.228 63 L C 1.356 178.152 176.870 -0.123 0.000 1.075 63 L CA 1.195 55.988 54.840 -0.079 0.000 0.867 63 L CB 0.490 42.529 42.059 -0.034 0.000 1.097 63 L HN -0.161 7.878 8.230 -0.126 0.115 0.485 64 Q N 0.199 119.858 119.800 -0.234 0.000 2.443 64 Q HA -0.280 3.942 4.340 -0.196 0.000 0.213 64 Q C 0.122 176.022 176.000 -0.167 0.000 0.982 64 Q CA 1.668 57.313 55.803 -0.264 0.000 0.894 64 Q CB 0.362 28.768 28.738 -0.552 0.000 0.947 64 Q HN -0.523 7.562 8.270 -0.309 0.000 0.480 65 G N 0.000 108.718 108.800 -0.136 0.000 0.000 65 G HA2 0.000 nan 3.960 nan 0.000 0.000 65 G HA3 0.000 3.906 3.960 -0.091 0.000 0.000 65 G CA 0.000 45.047 45.100 -0.089 0.000 0.000 65 G HN 0.000 8.131 8.290 -0.144 0.073 0.000