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 1f95_1_A DATA FIRST_RESID 1 DATA SEQUENCE MCDRKAVIKN ADMSEEMQQD SVECATQALE KYNIEKDIAA HIKKEFDKKY DATA SEQUENCE NPTWHCIVGR NFGSYVTHET KHFIYFYLGQ VAILLFKSG 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 C N 1.813 121.116 119.300 0.006 0.000 4.424 2 C HA -0.309 4.155 4.460 0.008 0.000 0.304 2 C C -0.463 174.534 174.990 0.012 0.000 1.344 2 C CA -0.037 58.985 59.018 0.008 0.000 2.033 2 C CB -1.738 26.006 27.740 0.007 0.000 1.264 2 C HN 0.272 8.505 8.230 0.005 0.000 0.750 3 D N -0.656 119.752 120.400 0.013 0.000 3.292 3 D HA -0.393 4.257 4.640 0.017 0.000 0.175 3 D C -0.529 175.784 176.300 0.022 0.000 1.192 3 D CA 1.508 55.519 54.000 0.018 0.000 1.026 3 D CB -0.683 40.130 40.800 0.020 0.000 0.538 3 D HN -0.104 8.272 8.370 0.011 0.000 0.566 4 R N -2.228 118.290 120.500 0.031 0.000 3.332 4 R HA -0.296 4.134 4.340 0.052 -0.059 0.263 4 R C -1.817 174.503 176.300 0.033 0.000 1.053 4 R CA 0.541 56.664 56.100 0.038 0.000 0.705 4 R CB -1.073 29.246 30.300 0.031 0.000 1.166 4 R HN 0.128 8.418 8.270 0.034 0.000 0.427 5 K N -2.506 117.916 120.400 0.038 0.000 2.201 5 K HA 0.127 4.452 4.320 0.008 0.000 0.278 5 K C -0.037 176.587 176.600 0.040 0.000 1.027 5 K CA -1.511 54.792 56.287 0.027 0.000 0.909 5 K CB 0.577 33.094 32.500 0.027 0.000 1.062 5 K HN -0.292 7.985 8.250 0.044 0.000 0.465 6 A N 4.331 127.144 122.820 -0.011 0.000 2.371 6 A HA 0.079 4.537 4.320 0.020 -0.126 0.257 6 A C -0.656 176.937 177.584 0.014 0.000 1.089 6 A CA -0.003 52.004 52.037 -0.051 0.000 0.794 6 A CB 0.902 19.744 19.000 -0.262 0.000 1.029 6 A HN 0.337 8.465 8.150 -0.037 0.000 0.488 7 V N 3.468 123.443 119.914 0.102 0.000 2.538 7 V HA 0.164 4.342 4.120 0.096 0.000 0.265 7 V C -1.219 174.985 176.094 0.184 0.000 0.977 7 V CA -1.688 60.709 62.300 0.162 0.000 0.852 7 V CB 1.648 33.638 31.823 0.278 0.000 1.058 7 V HN 0.158 8.372 8.190 0.158 0.071 0.462 8 I N 6.568 127.200 120.570 0.103 0.000 2.668 8 I HA -0.282 4.034 4.170 0.242 0.000 0.285 8 I C 0.328 176.512 176.117 0.112 0.000 1.168 8 I CA 1.347 62.726 61.300 0.131 0.000 1.424 8 I CB -0.615 37.422 38.000 0.061 0.000 1.377 8 I HN 0.272 8.504 8.210 0.036 0.000 0.560 9 K N 6.068 126.528 120.400 0.100 0.000 2.380 9 K HA 0.199 4.559 4.320 0.067 0.000 0.200 9 K C -0.346 176.267 176.600 0.021 0.000 1.201 9 K CA 0.206 56.521 56.287 0.047 0.000 0.916 9 K CB 1.645 34.124 32.500 -0.034 0.000 1.187 9 K HN 0.163 8.494 8.250 0.136 0.000 0.498 10 N N -0.190 118.520 118.700 0.016 0.000 2.235 10 N HA 0.151 4.926 4.740 0.058 0.000 0.293 10 N C -2.660 172.821 175.510 -0.048 0.000 1.083 10 N CA -0.101 52.958 53.050 0.014 0.000 0.801 10 N CB 3.532 42.037 38.487 0.030 0.000 1.559 10 N HN -0.378 8.033 8.380 0.051 0.000 0.472 11 A N 0.863 123.701 122.820 0.029 0.000 2.513 11 A HA 0.236 4.595 4.320 -0.126 -0.114 0.296 11 A C -2.368 175.289 177.584 0.122 0.000 1.052 11 A CA -0.011 52.031 52.037 0.009 0.000 0.714 11 A CB 2.800 21.820 19.000 0.034 0.000 1.279 11 A HN 0.371 8.587 8.150 0.111 0.000 0.397 12 D N 2.588 123.078 120.400 0.150 0.000 2.823 12 D HA 0.202 4.922 4.640 0.132 0.000 0.255 12 D C -1.568 174.799 176.300 0.112 0.000 1.257 12 D CA 0.413 54.520 54.000 0.178 0.000 0.803 12 D CB 1.651 42.619 40.800 0.280 0.000 1.384 12 D HN 0.676 8.983 8.370 0.066 0.102 0.541 13 M N -4.612 115.019 119.600 0.053 0.000 2.956 13 M HA 0.154 4.633 4.480 -0.039 -0.023 0.272 13 M C -1.990 174.300 176.300 -0.018 0.000 1.132 13 M CA -0.906 54.384 55.300 -0.017 0.000 0.805 13 M CB 2.829 35.407 32.600 -0.037 0.000 1.639 13 M HN -0.655 7.668 8.290 0.054 0.000 0.520 14 S N 0.460 116.125 115.700 -0.059 0.000 2.599 14 S HA -0.265 4.202 4.470 -0.004 0.000 0.303 14 S C 1.642 176.245 174.600 0.004 0.000 1.267 14 S CA 0.539 58.727 58.200 -0.022 0.000 1.055 14 S CB 1.255 64.438 63.200 -0.028 0.000 0.790 14 S HN 0.489 8.721 8.310 -0.129 0.000 0.500 15 E N 7.820 128.030 120.200 0.016 0.000 2.070 15 E HA -0.410 3.955 4.350 0.025 0.000 0.197 15 E C 2.121 178.738 176.600 0.029 0.000 1.004 15 E CA 3.009 59.423 56.400 0.023 0.000 0.805 15 E CB -0.302 29.409 29.700 0.019 0.000 0.744 15 E HN 0.716 9.085 8.360 0.016 0.000 0.451 16 E N -0.944 119.274 120.200 0.030 0.000 2.110 16 E HA -0.365 4.005 4.350 0.035 0.000 0.193 16 E C 1.783 178.420 176.600 0.063 0.000 0.988 16 E CA 2.848 59.273 56.400 0.041 0.000 0.804 16 E CB -0.236 29.489 29.700 0.043 0.000 0.745 16 E HN -0.106 8.270 8.360 0.027 0.000 0.458 17 M N -0.045 119.581 119.600 0.044 0.000 2.099 17 M HA -0.298 4.216 4.480 0.056 0.000 0.262 17 M C 2.134 178.501 176.300 0.111 0.000 1.067 17 M CA 3.212 58.515 55.300 0.005 0.000 1.124 17 M CB 0.236 32.737 32.600 -0.165 0.000 1.353 17 M HN -0.448 7.755 8.290 0.024 0.101 0.410 18 Q N -2.292 117.567 119.800 0.099 0.000 2.119 18 Q HA -0.327 4.133 4.340 0.201 0.000 0.201 18 Q C 2.487 178.573 176.000 0.143 0.000 0.972 18 Q CA 2.706 58.594 55.803 0.142 0.000 0.847 18 Q CB -0.598 28.193 28.738 0.089 0.000 0.903 18 Q HN 0.430 8.626 8.270 0.055 0.107 0.433 19 Q N -0.967 118.882 119.800 0.082 0.000 2.119 19 Q HA -0.280 4.057 4.340 -0.004 0.000 0.201 19 Q C 2.412 178.461 176.000 0.081 0.000 0.972 19 Q CA 2.599 58.426 55.803 0.041 0.000 0.847 19 Q CB -0.671 28.077 28.738 0.017 0.000 0.903 19 Q HN 0.416 8.617 8.270 0.068 0.109 0.433 20 D N 0.173 120.649 120.400 0.125 0.000 2.144 20 D HA -0.250 4.442 4.640 0.086 0.000 0.199 20 D C 2.111 178.587 176.300 0.293 0.000 0.984 20 D CA 3.266 57.352 54.000 0.143 0.000 0.834 20 D CB -0.369 40.487 40.800 0.093 0.000 0.955 20 D HN 0.085 8.318 8.370 0.119 0.208 0.465 21 S N -0.364 115.619 115.700 0.471 0.000 2.382 21 S HA -0.238 4.645 4.470 0.688 0.000 0.228 21 S C 2.337 177.197 174.600 0.434 0.000 1.027 21 S CA 3.559 62.085 58.200 0.542 0.000 0.991 21 S CB -0.356 63.083 63.200 0.398 0.000 0.823 21 S HN -0.557 7.896 8.310 0.409 0.103 0.469 22 V N 2.230 122.280 119.914 0.228 0.000 2.332 22 V HA -0.527 3.315 4.120 -0.463 0.000 0.248 22 V C 1.642 177.736 176.094 -0.000 0.000 1.055 22 V CA 4.831 67.032 62.300 -0.164 0.000 1.038 22 V CB -0.272 31.310 31.823 -0.402 0.000 0.651 22 V HN -0.328 7.885 8.190 0.190 0.091 0.450 23 E N -0.844 119.391 120.200 0.058 0.000 2.112 23 E HA -0.253 4.115 4.350 0.031 0.000 0.190 23 E C 2.481 179.159 176.600 0.129 0.000 0.979 23 E CA 3.042 59.481 56.400 0.066 0.000 0.814 23 E CB -0.249 29.480 29.700 0.049 0.000 0.762 23 E HN -0.244 8.161 8.360 0.074 0.000 0.460 24 C N -0.124 119.300 119.300 0.206 0.000 2.435 24 C HA -0.352 4.251 4.460 0.238 0.000 0.279 24 C C 1.606 176.743 174.990 0.244 0.000 1.321 24 C CA 3.697 62.873 59.018 0.265 0.000 1.752 24 C CB -1.063 26.925 27.740 0.414 0.000 1.959 24 C HN 0.478 8.653 8.230 0.230 0.193 0.500 25 A N -0.101 122.870 122.820 0.252 0.000 1.898 25 A HA -0.246 4.173 4.320 0.164 0.000 0.214 25 A C 1.288 178.972 177.584 0.167 0.000 1.183 25 A CA 3.309 55.483 52.037 0.228 0.000 0.622 25 A CB -0.716 18.529 19.000 0.407 0.000 0.824 25 A HN 0.675 8.790 8.150 0.297 0.213 0.444 26 T N 1.602 116.241 114.554 0.141 0.000 2.674 26 T HA -0.423 3.978 4.350 0.086 0.000 0.265 26 T C 2.392 177.132 174.700 0.066 0.000 1.039 26 T CA 5.190 67.339 62.100 0.082 0.000 1.150 26 T CB -0.381 68.510 68.868 0.038 0.000 0.864 26 T HN -0.149 8.179 8.240 0.148 0.000 0.427 27 Q N -0.404 119.439 119.800 0.072 0.000 2.119 27 Q HA -0.251 4.189 4.340 0.032 -0.081 0.201 27 Q C 2.289 178.304 176.000 0.025 0.000 0.972 27 Q CA 2.638 58.471 55.803 0.050 0.000 0.847 27 Q CB -0.636 28.144 28.738 0.071 0.000 0.903 27 Q HN 0.315 8.525 8.270 0.089 0.114 0.433 28 A N 0.413 123.258 122.820 0.041 0.000 1.883 28 A HA -0.289 3.885 4.320 -0.244 0.000 0.217 28 A C 2.114 179.732 177.584 0.058 0.000 1.186 28 A CA 3.183 55.201 52.037 -0.031 0.000 0.624 28 A CB -0.781 18.255 19.000 0.060 0.000 0.822 28 A HN -0.293 7.742 8.150 0.101 0.175 0.444 29 L N -2.801 118.460 121.223 0.064 0.000 2.017 29 L HA -0.321 4.065 4.340 0.076 0.000 0.208 29 L C 2.210 179.113 176.870 0.056 0.000 1.073 29 L CA 2.576 57.457 54.840 0.068 0.000 0.745 29 L CB 0.049 42.147 42.059 0.065 0.000 0.894 29 L HN 0.159 8.430 8.230 0.070 0.000 0.432 30 E N -3.112 117.108 120.200 0.033 0.000 2.268 30 E HA -0.257 4.097 4.350 0.008 0.000 0.195 30 E C 1.640 178.224 176.600 -0.027 0.000 0.995 30 E CA 2.161 58.565 56.400 0.006 0.000 0.836 30 E CB -0.700 29.001 29.700 0.001 0.000 0.763 30 E HN -0.471 7.911 8.360 0.036 0.000 0.491 31 K N -2.405 117.979 120.400 -0.028 0.000 2.044 31 K HA -0.099 4.108 4.320 -0.187 0.000 0.204 31 K C 0.774 177.208 176.600 -0.277 0.000 1.045 31 K CA 2.037 58.227 56.287 -0.162 0.000 0.951 31 K CB 1.252 33.650 32.500 -0.169 0.000 0.738 31 K HN -0.587 7.527 8.250 0.017 0.147 0.443 32 Y N -2.621 117.623 120.300 -0.093 0.000 2.360 32 Y HA 0.085 4.606 4.550 -0.049 0.000 0.337 32 Y C -1.076 174.801 175.900 -0.038 0.000 1.039 32 Y CA -1.056 57.008 58.100 -0.059 0.000 1.109 32 Y CB 1.350 39.775 38.460 -0.058 0.000 1.201 32 Y HN -0.117 8.360 8.280 0.328 0.000 0.458 33 N N 0.419 119.178 118.700 0.099 0.000 2.389 33 N HA 0.072 4.843 4.740 0.051 0.000 0.237 33 N C -1.832 173.714 175.510 0.060 0.000 1.148 33 N CA 0.100 53.184 53.050 0.057 0.000 0.854 33 N CB 0.620 39.121 38.487 0.024 0.000 1.115 33 N HN 0.352 8.779 8.380 0.078 0.000 0.492 34 I N -0.488 120.131 120.570 0.081 0.000 2.611 34 I HA 0.059 4.246 4.170 0.029 0.000 0.287 34 I C -0.082 176.045 176.117 0.018 0.000 1.184 34 I CA -1.922 59.404 61.300 0.044 0.000 1.054 34 I CB 2.195 40.221 38.000 0.043 0.000 1.257 34 I HN -0.548 7.635 8.210 0.128 0.104 0.435 35 E N 9.750 129.945 120.200 -0.007 0.000 2.187 35 E HA -0.501 3.832 4.350 -0.029 0.000 0.199 35 E C 0.864 177.422 176.600 -0.070 0.000 1.004 35 E CA 3.603 59.980 56.400 -0.039 0.000 0.813 35 E CB -0.381 29.286 29.700 -0.055 0.000 0.736 35 E HN 0.605 8.964 8.360 -0.001 0.000 0.468 36 K N -0.728 119.635 120.400 -0.061 0.000 2.002 36 K HA -0.340 3.928 4.320 -0.087 0.000 0.209 36 K C 2.033 178.574 176.600 -0.098 0.000 1.048 36 K CA 3.762 60.005 56.287 -0.073 0.000 0.930 36 K CB -0.414 32.057 32.500 -0.049 0.000 0.714 36 K HN 0.097 8.288 8.250 -0.041 0.034 0.438 37 D N -0.598 119.738 120.400 -0.106 0.000 2.178 37 D HA -0.208 4.304 4.640 -0.213 0.000 0.202 37 D C 2.580 178.642 176.300 -0.397 0.000 0.974 37 D CA 3.552 57.401 54.000 -0.252 0.000 0.841 37 D CB -0.510 40.176 40.800 -0.189 0.000 0.953 37 D HN -0.518 7.821 8.370 -0.052 0.000 0.478 38 I N 0.030 120.461 120.570 -0.231 0.000 2.099 38 I HA -0.505 3.532 4.170 -0.222 0.000 0.239 38 I C 1.800 177.851 176.117 -0.110 0.000 1.066 38 I CA 2.396 63.599 61.300 -0.162 0.000 1.324 38 I CB -1.469 36.493 38.000 -0.063 0.000 1.037 38 I HN -0.431 7.582 8.210 -0.137 0.115 0.401 39 A N -0.118 122.637 122.820 -0.108 0.000 1.883 39 A HA -0.312 3.952 4.320 -0.094 0.000 0.217 39 A C 1.976 179.504 177.584 -0.094 0.000 1.186 39 A CA 3.027 55.007 52.037 -0.095 0.000 0.624 39 A CB -0.845 18.101 19.000 -0.091 0.000 0.822 39 A HN -0.152 7.932 8.150 -0.110 0.000 0.444 40 A N -2.130 120.624 122.820 -0.110 0.000 1.940 40 A HA -0.454 3.815 4.320 -0.084 0.000 0.219 40 A C 1.345 178.868 177.584 -0.101 0.000 1.176 40 A CA 3.158 55.134 52.037 -0.102 0.000 0.631 40 A CB -0.725 18.210 19.000 -0.107 0.000 0.814 40 A HN -0.347 7.729 8.150 -0.123 0.000 0.446 41 H N -0.152 118.774 119.070 -0.241 0.000 2.307 41 H HA -0.232 4.232 4.556 -0.153 0.000 0.303 41 H C 2.199 177.479 175.328 -0.080 0.000 1.073 41 H CA 3.853 59.779 56.048 -0.202 0.000 1.338 41 H CB 0.368 29.914 29.762 -0.360 0.000 1.389 41 H HN -0.198 7.897 8.280 -0.133 0.105 0.503 42 I N -0.018 120.550 120.570 -0.002 0.000 2.208 42 I HA -0.419 3.793 4.170 0.071 0.000 0.245 42 I C 2.117 178.187 176.117 -0.079 0.000 1.097 42 I CA 3.799 65.092 61.300 -0.011 0.000 1.363 42 I CB -0.132 37.840 38.000 -0.047 0.000 1.051 42 I HN 0.525 8.771 8.210 0.060 0.000 0.413 43 K N 0.325 120.666 120.400 -0.098 0.000 2.002 43 K HA -0.335 3.949 4.320 -0.059 0.000 0.209 43 K C 1.972 178.561 176.600 -0.017 0.000 1.048 43 K CA 3.178 59.436 56.287 -0.049 0.000 0.930 43 K CB -0.142 32.340 32.500 -0.031 0.000 0.714 43 K HN 0.383 8.461 8.250 -0.093 0.116 0.438 44 K N -1.936 118.425 120.400 -0.065 0.000 2.063 44 K HA -0.339 3.968 4.320 -0.022 0.000 0.208 44 K C 2.654 179.198 176.600 -0.093 0.000 1.048 44 K CA 3.108 59.354 56.287 -0.068 0.000 0.928 44 K CB -0.570 31.872 32.500 -0.097 0.000 0.713 44 K HN -0.505 7.690 8.250 -0.091 0.000 0.442 45 E N -0.794 119.317 120.200 -0.148 0.000 2.077 45 E HA -0.277 3.951 4.350 -0.203 0.000 0.193 45 E C 2.522 179.010 176.600 -0.186 0.000 0.989 45 E CA 2.638 58.934 56.400 -0.173 0.000 0.800 45 E CB -0.618 28.970 29.700 -0.187 0.000 0.746 45 E HN -0.535 7.699 8.360 -0.198 0.008 0.452 46 F N -0.389 119.338 119.950 -0.371 0.000 2.206 46 F HA -0.225 4.059 4.527 -0.405 0.000 0.298 46 F C 2.331 177.888 175.800 -0.405 0.000 1.090 46 F CA 3.461 61.129 58.000 -0.554 0.000 1.323 46 F CB -0.252 37.999 39.000 -1.247 0.000 1.028 46 F HN -0.331 8.091 8.300 0.204 0.000 0.492 47 D N -1.103 119.295 120.400 -0.004 0.000 2.269 47 D HA -0.234 4.775 4.640 0.436 -0.107 0.208 47 D C 1.857 178.208 176.300 0.085 0.000 0.963 47 D CA 3.657 57.778 54.000 0.201 0.000 0.864 47 D CB -0.540 40.385 40.800 0.208 0.000 0.936 47 D HN 0.316 8.688 8.370 0.003 0.000 0.505 48 K N -1.177 119.202 120.400 -0.035 0.000 2.128 48 K HA -0.085 4.219 4.320 -0.027 0.000 0.202 48 K C 1.359 177.882 176.600 -0.128 0.000 1.050 48 K CA 2.030 58.273 56.287 -0.072 0.000 0.966 48 K CB 0.183 32.619 32.500 -0.106 0.000 0.759 48 K HN -0.447 7.596 8.250 -0.078 0.161 0.454 49 K N -2.301 117.931 120.400 -0.279 0.000 2.141 49 K HA -0.077 4.074 4.320 -0.281 0.000 0.202 49 K C 1.822 178.216 176.600 -0.345 0.000 1.045 49 K CA 1.904 57.936 56.287 -0.424 0.000 0.971 49 K CB 0.813 32.853 32.500 -0.767 0.000 0.795 49 K HN -0.345 7.705 8.250 -0.334 0.000 0.459 50 Y N -4.571 115.696 120.300 -0.055 0.000 2.517 50 Y HA -0.062 4.578 4.550 0.151 0.000 0.281 50 Y C -1.217 174.874 175.900 0.318 0.000 1.125 50 Y CA 0.806 59.015 58.100 0.182 0.000 1.283 50 Y CB 0.740 39.411 38.460 0.352 0.000 1.042 50 Y HN -0.220 7.706 8.280 -0.412 0.107 0.547 51 N N -4.280 114.632 118.700 0.352 0.000 4.331 51 N HA -0.240 4.796 4.740 0.190 -0.182 0.334 51 N C -2.875 172.889 175.510 0.424 0.000 2.127 51 N CA -0.544 52.680 53.050 0.290 0.000 2.902 51 N CB -0.746 37.865 38.487 0.206 0.000 0.345 51 N HN -0.689 7.705 8.380 0.213 0.115 0.720 52 P HA -0.176 4.729 4.420 0.441 -0.220 0.270 52 P C -0.710 176.676 177.300 0.142 0.000 1.221 52 P CA 0.128 63.396 63.100 0.280 0.000 0.788 52 P CB 0.490 32.282 31.700 0.152 0.000 0.904 53 T N 0.953 115.522 114.554 0.024 0.000 2.824 53 T HA 0.339 5.091 4.350 0.258 -0.247 0.282 53 T C -0.985 173.734 174.700 0.033 0.000 0.993 53 T CA -0.426 61.747 62.100 0.123 0.000 0.967 53 T CB 2.335 71.260 68.868 0.095 0.000 0.960 53 T HN -0.233 7.944 8.240 -0.104 0.000 0.441 54 W N 4.746 126.107 121.300 0.101 0.000 2.606 54 W HA 0.144 4.910 4.660 -0.005 -0.109 0.332 54 W C -0.822 175.713 176.519 0.026 0.000 1.052 54 W CA -1.066 56.306 57.345 0.046 0.000 1.223 54 W CB 2.181 31.668 29.460 0.045 0.000 1.383 54 W HN 0.132 9.049 8.180 0.511 -0.431 0.524 55 H N 2.014 120.892 119.070 -0.319 0.000 2.481 55 H HA 0.247 4.670 4.556 -0.221 0.000 0.333 55 H C -1.436 173.697 175.328 -0.324 0.000 1.066 55 H CA -1.227 54.546 56.048 -0.458 0.000 1.209 55 H CB 2.573 31.794 29.762 -0.900 0.000 1.445 55 H HN 1.065 9.069 8.280 -0.252 0.124 0.488 56 C N 3.927 123.214 119.300 -0.023 0.000 2.498 56 C HA 0.649 5.344 4.460 0.048 -0.207 0.316 56 C C -1.931 173.074 174.990 0.024 0.000 1.209 56 C CA -1.856 57.160 59.018 -0.003 0.000 1.518 56 C CB 1.943 29.630 27.740 -0.089 0.000 2.147 56 C HN 0.476 8.680 8.230 -0.044 0.000 0.483 57 I N 5.947 126.547 120.570 0.051 0.000 2.865 57 I HA 0.347 4.484 4.170 -0.055 0.000 0.302 57 I C -2.405 173.673 176.117 -0.066 0.000 1.140 57 I CA -1.554 59.751 61.300 0.008 0.000 1.021 57 I CB 4.255 42.347 38.000 0.154 0.000 1.233 57 I HN 0.707 8.836 8.210 0.052 0.113 0.427 58 V N 3.027 122.840 119.914 -0.168 0.000 2.697 58 V HA 0.853 5.212 4.120 -0.055 -0.272 0.300 58 V C -1.115 174.851 176.094 -0.213 0.000 1.115 58 V CA -1.099 61.123 62.300 -0.130 0.000 0.912 58 V CB 3.277 35.045 31.823 -0.091 0.000 1.024 58 V HN 0.174 8.220 8.190 -0.240 0.000 0.431 59 G N 4.028 112.766 108.800 -0.104 0.000 2.698 59 G HA2 0.452 4.349 3.960 -0.104 0.000 0.293 59 G HA3 0.452 4.177 3.960 -0.392 0.000 0.293 59 G C -1.390 173.617 174.900 0.179 0.000 1.437 59 G CA -0.143 44.895 45.100 -0.103 0.000 0.852 59 G HN -0.123 8.242 8.290 0.126 0.000 0.499 60 R N -0.902 119.673 120.500 0.126 0.000 2.115 60 R HA -0.217 4.203 4.340 0.134 0.000 0.230 60 R C -0.473 175.951 176.300 0.206 0.000 1.111 60 R CA 1.686 57.871 56.100 0.142 0.000 0.976 60 R CB 0.148 30.496 30.300 0.081 0.000 0.870 60 R HN 0.359 8.663 8.270 0.056 0.000 0.445 61 N N -2.878 116.008 118.700 0.311 0.000 2.827 61 N HA -0.015 4.919 4.740 0.323 0.000 0.248 61 N C -1.599 174.222 175.510 0.519 0.000 1.074 61 N CA -0.018 53.234 53.050 0.335 0.000 1.042 61 N CB 1.036 39.616 38.487 0.155 0.000 1.684 61 N HN -0.576 7.956 8.380 0.290 0.023 0.542 62 F N -0.001 120.006 119.950 0.094 0.000 3.548 62 F HA 0.112 4.678 4.527 0.066 0.000 0.326 62 F C -1.348 174.509 175.800 0.095 0.000 1.036 62 F CA -1.197 56.856 58.000 0.088 0.000 0.820 62 F CB -0.006 39.051 39.000 0.094 0.000 1.590 62 F HN -0.060 8.333 8.300 0.155 0.000 0.460 63 G N -0.553 108.261 108.800 0.023 0.000 2.755 63 G HA2 0.231 3.999 3.960 -0.321 0.000 0.297 63 G HA3 0.231 4.155 3.960 -0.060 0.000 0.297 63 G C -1.975 172.980 174.900 0.092 0.000 1.441 63 G CA 0.091 45.132 45.100 -0.098 0.000 0.964 63 G HN -0.080 8.416 8.290 0.343 0.000 0.540 64 S N 2.619 118.359 115.700 0.066 0.000 2.537 64 S HA 0.184 4.766 4.470 0.186 0.000 0.271 64 S C -1.408 173.299 174.600 0.178 0.000 1.148 64 S CA -0.405 57.900 58.200 0.176 0.000 0.868 64 S CB 2.088 65.460 63.200 0.288 0.000 1.115 64 S HN -0.105 8.180 8.310 -0.042 0.000 0.461 65 Y N 4.066 124.390 120.300 0.041 0.000 2.331 65 Y HA 0.215 4.745 4.550 -0.034 0.000 0.338 65 Y C -1.254 174.669 175.900 0.038 0.000 0.992 65 Y CA -0.936 57.168 58.100 0.006 0.000 1.121 65 Y CB 0.154 38.615 38.460 0.002 0.000 1.184 65 Y HN 0.024 8.471 8.280 0.279 0.000 0.469 66 V N 2.915 122.913 119.914 0.139 0.000 3.048 66 V HA 0.357 4.441 4.120 -0.060 0.000 0.303 66 V C -1.348 174.709 176.094 -0.062 0.000 1.214 66 V CA -0.969 61.337 62.300 0.011 0.000 0.984 66 V CB 2.701 34.657 31.823 0.223 0.000 1.054 66 V HN -0.034 8.357 8.190 0.335 0.000 0.430 67 T N 5.671 120.184 114.554 -0.069 0.000 2.794 67 T HA 0.441 4.704 4.350 -0.145 0.000 0.280 67 T C -1.355 173.339 174.700 -0.010 0.000 0.987 67 T CA 0.097 62.127 62.100 -0.116 0.000 0.993 67 T CB 1.053 69.802 68.868 -0.199 0.000 0.939 67 T HN 0.045 8.256 8.240 -0.048 0.000 0.449 68 H N 3.915 122.956 119.070 -0.049 0.000 2.915 68 H HA 0.507 5.157 4.556 -0.020 -0.106 0.298 68 H C -1.005 174.272 175.328 -0.085 0.000 1.516 68 H CA -2.066 53.984 56.048 0.003 0.000 1.480 68 H CB 2.138 32.002 29.762 0.170 0.000 1.847 68 H HN 0.066 8.123 8.280 -0.372 0.000 0.806 69 E N -0.571 119.631 120.200 0.004 0.000 3.280 69 E HA 0.174 4.422 4.350 -0.170 0.000 0.487 69 E C -0.334 176.288 176.600 0.037 0.000 0.261 69 E CA -0.357 55.997 56.400 -0.078 0.000 2.810 69 E CB 0.919 30.535 29.700 -0.140 0.000 2.284 69 E HN 0.180 8.639 8.360 0.164 0.000 0.409 70 T N 0.286 114.927 114.554 0.144 0.000 2.952 70 T HA 0.175 4.700 4.350 0.292 0.000 0.305 70 T C -0.699 174.213 174.700 0.353 0.000 1.064 70 T CA -0.510 61.721 62.100 0.219 0.000 1.008 70 T CB 2.038 70.962 68.868 0.093 0.000 1.078 70 T HN 0.117 8.394 8.240 0.062 0.000 0.459 71 K N 0.960 121.522 120.400 0.271 0.000 3.274 71 K HA -0.435 4.034 4.320 0.093 -0.093 0.300 71 K C -2.223 174.352 176.600 -0.041 0.000 1.230 71 K CA 1.585 57.959 56.287 0.144 0.000 0.884 71 K CB -0.809 31.762 32.500 0.117 0.000 1.242 71 K HN 0.652 9.052 8.250 0.250 0.000 0.467 72 H N -4.514 114.589 119.070 0.055 0.000 2.514 72 H HA 0.298 4.885 4.556 0.051 0.000 0.226 72 H C -2.198 173.128 175.328 -0.003 0.000 1.421 72 H CA -1.092 54.921 56.048 -0.059 0.000 1.394 72 H CB 0.077 29.609 29.762 -0.383 0.000 1.701 72 H HN -0.411 8.009 8.280 0.330 0.058 0.515 73 F N 1.993 121.902 119.950 -0.068 0.000 2.635 73 F HA 0.504 5.147 4.527 0.005 -0.113 0.314 73 F C -3.210 172.575 175.800 -0.026 0.000 1.119 73 F CA -0.352 57.556 58.000 -0.154 0.000 1.000 73 F CB 4.040 42.605 39.000 -0.725 0.000 1.278 73 F HN -0.251 8.129 8.300 0.134 0.000 0.446 74 I N 4.572 124.637 120.570 -0.842 0.000 2.800 74 I HA 0.417 4.332 4.170 -0.645 -0.133 0.294 74 I C -3.876 171.896 176.117 -0.576 0.000 1.538 74 I CA -0.169 60.770 61.300 -0.602 0.000 1.010 74 I CB 4.004 41.929 38.000 -0.126 0.000 1.381 74 I HN 1.005 8.722 8.210 -0.821 0.000 0.462 75 Y N 6.604 126.575 120.300 -0.549 0.000 2.513 75 Y HA 0.734 5.072 4.550 -0.612 -0.155 0.340 75 Y C -2.638 173.065 175.900 -0.327 0.000 1.055 75 Y CA -1.721 56.068 58.100 -0.520 0.000 1.020 75 Y CB 4.243 42.405 38.460 -0.496 0.000 1.301 75 Y HN 0.968 9.014 8.280 -0.228 0.098 0.453 76 F N 1.166 120.804 119.950 -0.520 0.000 2.690 76 F HA 0.538 5.033 4.527 -0.232 -0.108 0.311 76 F C -2.946 172.600 175.800 -0.423 0.000 1.111 76 F CA -2.127 55.671 58.000 -0.337 0.000 1.003 76 F CB 2.028 40.935 39.000 -0.154 0.000 1.283 76 F HN 0.247 7.611 8.300 -1.560 0.000 0.442 77 Y N -0.016 120.457 120.300 0.289 0.000 2.350 77 Y HA 0.212 4.970 4.550 0.100 -0.149 0.340 77 Y C -0.945 175.095 175.900 0.233 0.000 1.006 77 Y CA -0.475 57.744 58.100 0.197 0.000 1.166 77 Y CB 0.165 38.728 38.460 0.172 0.000 1.168 77 Y HN 0.392 8.657 8.280 0.121 0.088 0.502 78 L N 2.976 124.412 121.223 0.355 0.000 2.333 78 L HA 0.434 5.105 4.340 0.195 -0.214 0.280 78 L C 0.131 177.100 176.870 0.166 0.000 1.004 78 L CA -1.982 53.003 54.840 0.242 0.000 0.820 78 L CB 2.544 44.762 42.059 0.265 0.000 1.247 78 L HN 0.792 9.121 8.230 0.315 0.091 0.416 79 G N 6.916 115.787 108.800 0.118 0.000 2.341 79 G HA2 -0.425 3.574 3.960 0.066 0.000 0.292 79 G HA3 -0.425 3.579 3.960 0.074 0.000 0.292 79 G C -0.333 174.618 174.900 0.084 0.000 1.021 79 G CA 1.363 46.514 45.100 0.083 0.000 0.905 79 G HN 0.655 8.944 8.290 0.107 0.065 0.508 80 Q N -7.599 112.261 119.800 0.100 0.000 2.907 80 Q HA -0.496 3.863 4.340 0.032 0.000 0.164 80 Q C -0.547 175.517 176.000 0.107 0.000 1.087 80 Q CA 1.517 57.359 55.803 0.066 0.000 1.124 80 Q CB -1.035 27.723 28.738 0.033 0.000 0.996 80 Q HN 0.249 8.581 8.270 0.126 0.014 1.040 81 V N -3.699 116.301 119.914 0.143 0.000 2.555 81 V HA 0.021 4.240 4.120 0.164 0.000 0.286 81 V C -0.965 175.282 176.094 0.256 0.000 1.044 81 V CA -1.950 60.451 62.300 0.168 0.000 1.026 81 V CB 0.464 32.355 31.823 0.112 0.000 0.981 81 V HN -0.517 7.566 8.190 0.128 0.183 0.480 82 A N 7.030 130.057 122.820 0.344 0.000 2.388 82 A HA 0.133 4.689 4.320 0.392 0.000 0.257 82 A C -1.555 176.009 177.584 -0.032 0.000 1.095 82 A CA -0.496 51.739 52.037 0.330 0.000 0.791 82 A CB 0.896 20.280 19.000 0.642 0.000 1.029 82 A HN 0.500 8.858 8.150 0.348 0.000 0.489 83 I N 1.683 121.937 120.570 -0.526 0.000 2.540 83 I HA 0.459 4.631 4.170 -0.328 -0.199 0.280 83 I C -1.527 173.984 176.117 -1.010 0.000 1.083 83 I CA -0.980 59.948 61.300 -0.621 0.000 1.080 83 I CB 2.357 40.007 38.000 -0.584 0.000 1.205 83 I HN 0.002 7.690 8.210 -0.871 0.000 0.459 84 L N 8.301 129.195 121.223 -0.548 0.000 2.322 84 L HA 0.616 4.606 4.340 -0.583 0.000 0.279 84 L C -2.510 174.310 176.870 -0.083 0.000 1.036 84 L CA -1.457 53.200 54.840 -0.306 0.000 0.807 84 L CB 3.394 45.575 42.059 0.203 0.000 1.226 84 L HN 0.884 8.851 8.230 -0.248 0.114 0.433 85 L N 6.672 127.894 121.223 -0.001 0.000 2.493 85 L HA 0.963 5.579 4.340 0.121 -0.203 0.265 85 L C -2.561 174.542 176.870 0.389 0.000 0.954 85 L CA -0.626 54.271 54.840 0.095 0.000 0.844 85 L CB 4.241 46.164 42.059 -0.226 0.000 1.302 85 L HN 0.879 9.045 8.230 -0.106 0.000 0.405 86 F N 0.164 120.202 119.950 0.146 0.000 2.714 86 F HA 0.432 5.112 4.527 0.059 -0.117 0.313 86 F C -2.674 173.088 175.800 -0.063 0.000 1.104 86 F CA -1.444 56.612 58.000 0.093 0.000 1.005 86 F CB 1.506 40.657 39.000 0.252 0.000 1.268 86 F HN 0.581 8.935 8.300 0.089 0.000 0.449 87 K N 2.227 122.376 120.400 -0.418 0.000 2.322 87 K HA 0.313 4.406 4.320 -0.658 -0.167 0.283 87 K C -0.176 176.188 176.600 -0.394 0.000 1.042 87 K CA 0.656 56.555 56.287 -0.647 0.000 0.958 87 K CB 0.990 32.927 32.500 -0.938 0.000 0.984 87 K HN 0.421 8.471 8.250 -0.334 0.000 0.473 88 S N 1.893 117.258 115.700 -0.559 0.000 2.801 88 S HA 0.198 4.514 4.470 -0.257 0.000 0.236 88 S C -0.333 174.131 174.600 -0.226 0.000 0.852 88 S CA -0.358 57.545 58.200 -0.494 0.000 1.089 88 S CB 1.358 64.076 63.200 -0.802 0.000 1.376 88 S HN -0.002 8.006 8.310 -0.504 0.000 0.470 89 G N 0.000 108.741 108.800 -0.098 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 8.184 8.290 -0.176 0.000 0.925