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 2l1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAAGIDQYAL KEFTADFTQF HIGDTVPAMY LTPEYNIKQW QQRNLPAPDA DATA SEQUENCE GSHWTYMGGN YVLITDTEGK ILKVYDGEIF YHR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 A N -0.500 122.306 122.820 -0.024 0.000 2.425 2 A HA 0.012 4.331 4.320 -0.001 0.000 0.242 2 A C -0.667 176.898 177.584 -0.031 0.000 1.077 2 A CA -0.014 52.012 52.037 -0.018 0.000 0.781 2 A CB 0.567 19.555 19.000 -0.020 0.000 1.020 2 A HN 0.236 8.365 8.150 -0.034 0.000 0.494 3 A N 2.556 125.372 122.820 -0.006 0.000 3.308 3 A HA 0.147 4.515 4.320 -0.048 -0.077 0.275 3 A C -1.548 176.072 177.584 0.060 0.000 0.950 3 A CA -0.158 51.879 52.037 0.001 0.000 0.987 3 A CB 0.700 19.712 19.000 0.021 0.000 1.146 3 A HN 0.330 8.488 8.150 0.015 0.000 0.488 4 G N 0.433 109.264 108.800 0.050 0.000 3.193 4 G HA2 0.271 4.382 3.960 0.251 0.000 0.186 4 G HA3 0.271 4.303 3.960 0.119 0.000 0.186 4 G C -1.893 173.111 174.900 0.173 0.000 1.536 4 G CA 0.719 45.908 45.100 0.149 0.000 0.943 4 G HN 0.068 8.721 8.290 -0.025 -0.378 0.781 5 I N -5.395 115.278 120.570 0.171 0.000 4.730 5 I HA 0.124 4.591 4.170 0.496 0.000 0.332 5 I C 0.306 176.611 176.117 0.313 0.000 1.299 5 I CA 0.112 61.593 61.300 0.302 0.000 1.294 5 I CB 1.811 39.929 38.000 0.196 0.000 1.317 5 I HN -0.598 7.695 8.210 0.139 0.000 0.457 6 D N 1.693 122.191 120.400 0.163 0.000 2.219 6 D HA -0.297 4.458 4.640 0.191 0.000 0.205 6 D C 1.356 177.648 176.300 -0.014 0.000 0.970 6 D CA 3.645 57.711 54.000 0.110 0.000 0.851 6 D CB -0.292 40.543 40.800 0.058 0.000 0.943 6 D HN 0.496 8.934 8.370 0.113 0.000 0.488 7 Q N -3.187 116.520 119.800 -0.155 0.000 2.291 7 Q HA -0.245 3.964 4.340 -0.217 0.000 0.206 7 Q C 0.292 176.043 176.000 -0.414 0.000 0.976 7 Q CA 2.215 57.813 55.803 -0.342 0.000 0.875 7 Q CB -0.842 27.574 28.738 -0.537 0.000 0.927 7 Q HN 0.339 8.493 8.270 -0.151 0.025 0.450 8 Y N -3.243 117.106 120.300 0.082 0.000 2.458 8 Y HA 0.048 4.637 4.550 0.066 0.000 0.256 8 Y C -1.237 174.696 175.900 0.054 0.000 1.159 8 Y CA -0.782 57.389 58.100 0.118 0.000 1.261 8 Y CB 0.247 38.831 38.460 0.206 0.000 1.119 8 Y HN -0.524 7.570 8.280 -0.034 0.165 0.524 9 A N 0.278 123.090 122.820 -0.012 0.000 2.310 9 A HA 0.248 4.179 4.320 -0.871 -0.133 0.300 9 A C -0.607 176.848 177.584 -0.214 0.000 1.269 9 A CA -0.762 51.029 52.037 -0.409 0.000 0.909 9 A CB 0.049 18.812 19.000 -0.395 0.000 1.144 9 A HN -0.497 7.471 8.150 0.002 0.183 0.540 10 L N 5.034 126.137 121.223 -0.199 0.000 2.682 10 L HA -0.035 4.279 4.340 -0.043 0.000 0.209 10 L C 0.678 177.512 176.870 -0.060 0.000 1.195 10 L CA 0.155 54.949 54.840 -0.076 0.000 0.869 10 L CB 0.478 42.524 42.059 -0.022 0.000 1.599 10 L HN -0.339 7.718 8.230 -0.288 0.000 0.518 11 K N -6.676 113.736 120.400 0.021 0.000 2.529 11 K HA 0.115 4.458 4.320 0.038 0.000 0.215 11 K C -1.469 175.219 176.600 0.146 0.000 1.286 11 K CA 0.077 56.403 56.287 0.065 0.000 0.997 11 K CB 1.497 34.035 32.500 0.065 0.000 1.063 11 K HN 0.058 8.335 8.250 0.045 0.000 0.590 12 E N -2.679 117.634 120.200 0.187 0.000 2.381 12 E HA 0.262 4.877 4.350 0.262 -0.107 0.281 12 E C -2.066 174.721 176.600 0.312 0.000 1.151 12 E CA -0.712 55.811 56.400 0.204 0.000 0.904 12 E CB 2.794 32.543 29.700 0.082 0.000 1.234 12 E HN -0.638 7.815 8.360 0.155 0.000 0.427 13 F N -3.933 115.977 119.950 -0.067 0.000 3.122 13 F HA 0.433 4.949 4.527 -0.019 0.000 0.325 13 F C -2.408 173.384 175.800 -0.013 0.000 1.162 13 F CA -0.771 57.217 58.000 -0.019 0.000 0.876 13 F CB 1.727 40.730 39.000 0.006 0.000 1.429 13 F HN 0.507 8.695 8.300 -0.187 0.000 0.484 14 T N 1.319 115.874 114.554 0.002 0.000 2.861 14 T HA 0.695 4.988 4.350 -0.403 -0.185 0.287 14 T C -1.235 173.549 174.700 0.141 0.000 1.003 14 T CA -1.013 61.004 62.100 -0.139 0.000 0.977 14 T CB 2.360 71.172 68.868 -0.094 0.000 0.996 14 T HN 0.048 8.452 8.240 0.273 0.000 0.448 15 A N 3.547 126.452 122.820 0.143 0.000 2.479 15 A HA 0.333 4.676 4.320 0.038 0.000 0.296 15 A C -1.762 175.813 177.584 -0.016 0.000 1.121 15 A CA -0.495 51.628 52.037 0.143 0.000 0.743 15 A CB 2.918 22.103 19.000 0.308 0.000 1.323 15 A HN 0.397 8.537 8.150 -0.016 0.000 0.415 16 D N -1.353 118.922 120.400 -0.209 0.000 3.012 16 D HA -0.309 4.099 4.640 -0.387 0.000 0.222 16 D C -0.909 175.271 176.300 -0.199 0.000 1.167 16 D CA 1.136 55.004 54.000 -0.220 0.000 0.854 16 D CB -0.851 40.031 40.800 0.138 0.000 1.107 16 D HN 0.379 8.603 8.370 -0.244 0.000 0.421 17 F N -8.584 111.372 119.950 0.010 0.000 3.057 17 F HA -0.401 4.098 4.527 -0.048 0.000 0.287 17 F C -1.183 174.536 175.800 -0.135 0.000 0.834 17 F CA 0.510 58.483 58.000 -0.046 0.000 1.147 17 F CB -2.744 36.243 39.000 -0.022 0.000 1.245 17 F HN -0.290 7.614 8.300 -0.574 0.051 0.509 18 T N 2.037 116.491 114.554 -0.166 0.000 2.840 18 T HA 0.266 4.379 4.350 -0.396 0.000 0.287 18 T C -1.836 172.377 174.700 -0.812 0.000 0.991 18 T CA -0.783 61.005 62.100 -0.520 0.000 0.964 18 T CB 2.010 70.472 68.868 -0.678 0.000 0.954 18 T HN -0.073 7.911 8.240 -0.165 0.156 0.438 19 Q N 7.079 126.462 119.800 -0.695 0.000 2.299 19 Q HA 0.221 4.354 4.340 -0.612 -0.161 0.246 19 Q C -1.051 174.377 176.000 -0.954 0.000 0.935 19 Q CA 0.510 55.912 55.803 -0.669 0.000 0.887 19 Q CB 1.392 29.922 28.738 -0.346 0.000 1.223 19 Q HN 0.371 8.319 8.270 -0.537 0.000 0.439 20 F N 2.399 121.833 119.950 -0.860 0.000 2.645 20 F HA 0.270 4.756 4.527 -0.392 -0.195 0.310 20 F C -1.741 173.534 175.800 -0.876 0.000 1.102 20 F CA -0.959 56.603 58.000 -0.730 0.000 0.952 20 F CB 4.415 42.953 39.000 -0.770 0.000 1.326 20 F HN 0.359 8.163 8.300 -0.827 0.000 0.456 21 H N -3.206 115.953 119.070 0.148 0.000 2.941 21 H HA 0.557 5.344 4.556 0.149 -0.142 0.344 21 H C 0.318 175.720 175.328 0.124 0.000 1.235 21 H CA -1.498 54.624 56.048 0.122 0.000 1.149 21 H CB 3.186 32.985 29.762 0.061 0.000 1.885 21 H HN -0.523 8.080 8.280 0.222 -0.190 0.558 22 I N 1.667 122.365 120.570 0.213 0.000 2.792 22 I HA -0.493 3.877 4.170 0.099 -0.140 0.284 22 I C 1.529 177.712 176.117 0.110 0.000 1.166 22 I CA -0.152 61.221 61.300 0.122 0.000 1.375 22 I CB -3.001 35.046 38.000 0.078 0.000 1.421 22 I HN 0.049 8.396 8.210 0.228 0.000 0.544 23 G N 7.655 116.507 108.800 0.087 0.000 2.184 23 G HA2 -0.337 3.645 3.960 0.037 0.000 0.206 23 G HA3 -0.337 3.655 3.960 0.054 0.000 0.206 23 G C -0.610 174.345 174.900 0.092 0.000 0.995 23 G CA -0.530 44.609 45.100 0.065 0.000 0.651 23 G HN 0.602 8.937 8.290 0.075 0.000 0.511 24 D N 1.697 122.188 120.400 0.152 0.000 2.346 24 D HA 0.060 4.793 4.640 0.155 0.000 0.249 24 D C -0.786 175.598 176.300 0.140 0.000 1.308 24 D CA 1.558 55.670 54.000 0.186 0.000 0.987 24 D CB 1.317 42.309 40.800 0.320 0.000 1.114 24 D HN -0.311 8.066 8.370 0.175 0.098 0.529 25 T N -3.462 111.194 114.554 0.170 0.000 2.887 25 T HA 0.645 5.214 4.350 0.061 -0.182 0.288 25 T C -0.300 174.524 174.700 0.207 0.000 1.021 25 T CA -2.071 60.102 62.100 0.123 0.000 1.000 25 T CB 2.831 71.754 68.868 0.091 0.000 1.034 25 T HN -0.090 8.281 8.240 0.218 0.000 0.467 26 V N -0.950 119.026 119.914 0.102 0.000 3.133 26 V HA 0.296 4.591 4.120 0.292 0.000 0.305 26 V C -1.248 174.981 176.094 0.225 0.000 1.084 26 V CA -2.664 59.732 62.300 0.159 0.000 1.089 26 V CB -0.494 31.340 31.823 0.019 0.000 1.073 26 V HN 0.390 8.600 8.190 0.032 0.000 0.477 27 P HA 0.076 4.578 4.420 0.137 0.000 0.274 27 P C -0.106 177.262 177.300 0.113 0.000 1.246 27 P CA -0.859 62.351 63.100 0.184 0.000 0.795 27 P CB 0.772 32.585 31.700 0.188 0.000 1.006 28 A N 0.401 123.248 122.820 0.046 0.000 2.125 28 A HA -0.218 4.125 4.320 0.039 0.000 0.219 28 A C 2.096 179.646 177.584 -0.057 0.000 1.156 28 A CA 2.749 54.795 52.037 0.015 0.000 0.671 28 A CB -0.723 18.287 19.000 0.015 0.000 0.794 28 A HN 0.379 8.557 8.150 0.047 0.000 0.459 29 M N -5.434 114.057 119.600 -0.182 0.000 2.446 29 M HA -0.322 3.999 4.480 -0.265 0.000 0.263 29 M C 0.017 175.856 176.300 -0.768 0.000 1.066 29 M CA 2.299 57.322 55.300 -0.462 0.000 1.087 29 M CB -0.211 31.995 32.600 -0.657 0.000 1.406 29 M HN -0.156 8.012 8.290 -0.119 0.050 0.459 30 Y N -8.080 112.169 120.300 -0.086 0.000 2.500 30 Y HA 0.067 4.437 4.550 -0.300 0.000 0.246 30 Y C 0.206 176.128 175.900 0.036 0.000 1.146 30 Y CA -0.714 57.294 58.100 -0.153 0.000 1.230 30 Y CB 0.532 38.853 38.460 -0.231 0.000 1.214 30 Y HN -0.512 7.652 8.280 -0.129 0.039 0.526 31 L N -3.257 118.050 121.223 0.139 0.000 2.240 31 L HA -0.086 4.375 4.340 0.202 0.000 0.211 31 L C 0.957 177.961 176.870 0.224 0.000 1.106 31 L CA 1.152 56.096 54.840 0.174 0.000 0.793 31 L CB 0.075 42.193 42.059 0.100 0.000 0.927 31 L HN -0.603 7.527 8.230 0.063 0.138 0.446 32 T N 0.866 115.522 114.554 0.171 0.000 2.946 32 T HA -0.057 4.361 4.350 0.114 0.000 0.311 32 T C -0.356 174.456 174.700 0.186 0.000 1.063 32 T CA -1.266 60.929 62.100 0.157 0.000 1.139 32 T CB 0.917 69.869 68.868 0.140 0.000 0.994 32 T HN -0.870 7.411 8.240 0.119 0.031 0.547 33 P HA 0.064 4.409 4.420 -0.124 0.000 0.242 33 P C 0.971 178.287 177.300 0.026 0.000 1.197 33 P CA 1.135 64.228 63.100 -0.012 0.000 0.765 33 P CB -0.100 31.576 31.700 -0.039 0.000 0.936 34 E N -0.549 119.698 120.200 0.078 0.000 2.401 34 E HA -0.239 4.066 4.350 -0.076 0.000 0.199 34 E C 0.376 176.883 176.600 -0.155 0.000 1.023 34 E CA 2.173 58.548 56.400 -0.041 0.000 0.859 34 E CB -0.361 29.303 29.700 -0.059 0.000 0.780 34 E HN -0.365 7.990 8.360 0.123 0.079 0.523 35 Y N -7.067 113.295 120.300 0.104 0.000 2.471 35 Y HA 0.111 4.764 4.550 0.172 0.000 0.249 35 Y C -1.249 174.754 175.900 0.170 0.000 1.116 35 Y CA -1.043 57.165 58.100 0.179 0.000 1.240 35 Y CB 1.076 39.707 38.460 0.284 0.000 1.251 35 Y HN -0.753 7.715 8.280 0.402 0.054 0.527 36 N N 3.107 121.899 118.700 0.154 0.000 2.416 36 N HA -0.028 4.941 4.740 0.092 -0.174 0.271 36 N C -0.075 175.474 175.510 0.064 0.000 1.245 36 N CA -0.072 52.943 53.050 -0.058 0.000 0.940 36 N CB -0.284 37.891 38.487 -0.521 0.000 1.175 36 N HN -0.722 7.581 8.380 0.092 0.132 0.483 37 I N 8.783 129.463 120.570 0.184 0.000 2.224 37 I HA -0.048 4.169 4.170 0.079 0.000 0.293 37 I C -0.202 176.051 176.117 0.226 0.000 1.155 37 I CA -0.331 61.057 61.300 0.147 0.000 1.297 37 I CB -1.506 36.551 38.000 0.095 0.000 1.487 37 I HN 0.697 8.979 8.210 0.299 0.108 0.564 38 K N 4.210 124.705 120.400 0.158 0.000 2.360 38 K HA -0.288 4.263 4.320 0.384 0.000 0.201 38 K C 0.192 176.873 176.600 0.134 0.000 1.046 38 K CA 2.158 58.575 56.287 0.217 0.000 0.945 38 K CB 0.197 32.756 32.500 0.098 0.000 0.750 38 K HN -0.535 7.762 8.250 0.078 0.000 0.464 39 Q N -1.667 118.152 119.800 0.031 0.000 3.006 39 Q HA 0.009 4.226 4.340 -0.204 0.000 0.260 39 Q C -0.551 175.385 176.000 -0.106 0.000 1.356 39 Q CA 0.543 56.282 55.803 -0.106 0.000 1.070 39 Q CB -2.267 26.420 28.738 -0.084 0.000 1.507 39 Q HN 0.034 8.274 8.270 0.048 0.059 0.568 40 W N -0.437 120.811 121.300 -0.087 0.000 2.940 40 W HA 0.210 4.698 4.660 -0.287 0.000 0.297 40 W C -0.104 176.329 176.519 -0.142 0.000 1.149 40 W CA -0.289 56.960 57.345 -0.161 0.000 1.564 40 W CB 0.746 30.174 29.460 -0.054 0.000 1.010 40 W HN -0.273 7.518 8.180 -0.593 0.034 0.578 41 Q N 0.423 119.711 119.800 -0.853 0.000 2.123 41 Q HA -0.259 3.726 4.340 -0.592 0.000 0.199 41 Q C 2.103 177.913 176.000 -0.317 0.000 0.966 41 Q CA 2.350 57.716 55.803 -0.728 0.000 0.845 41 Q CB -0.156 28.044 28.738 -0.897 0.000 0.907 41 Q HN 0.043 7.612 8.270 -1.169 0.000 0.439 42 Q N 0.016 119.655 119.800 -0.267 0.000 2.292 42 Q HA -0.067 4.182 4.340 -0.152 0.000 0.235 42 Q C -1.217 174.707 176.000 -0.128 0.000 0.910 42 Q CA 0.221 55.924 55.803 -0.166 0.000 0.952 42 Q CB -1.011 27.644 28.738 -0.139 0.000 1.089 42 Q HN 0.260 8.340 8.270 -0.317 0.000 0.431 43 R N -2.670 117.753 120.500 -0.128 0.000 2.781 43 R HA 0.305 4.575 4.340 -0.118 0.000 0.269 43 R C -0.856 175.376 176.300 -0.114 0.000 1.025 43 R CA -2.064 53.958 56.100 -0.130 0.000 0.914 43 R CB 2.329 32.511 30.300 -0.198 0.000 1.236 43 R HN -0.500 7.581 8.270 -0.128 0.112 0.465 44 N N -0.645 117.974 118.700 -0.135 0.000 2.459 44 N HA -0.198 4.506 4.740 -0.060 0.000 0.181 44 N C 0.144 175.569 175.510 -0.141 0.000 1.046 44 N CA 1.368 54.363 53.050 -0.092 0.000 0.904 44 N CB 0.362 38.842 38.487 -0.012 0.000 0.964 44 N HN 0.290 8.579 8.380 -0.152 0.000 0.444 45 L N 0.958 122.013 121.223 -0.281 0.000 2.506 45 L HA -0.020 3.892 4.340 -0.713 0.000 0.281 45 L C -2.071 174.663 176.870 -0.226 0.000 1.228 45 L CA -1.058 53.472 54.840 -0.517 0.000 0.850 45 L CB -0.055 41.474 42.059 -0.884 0.000 1.110 45 L HN -0.361 7.638 8.230 -0.291 0.056 0.496 46 P HA 0.052 4.468 4.420 -0.007 0.000 0.274 46 P C -1.268 175.903 177.300 -0.215 0.000 1.237 46 P CA -0.943 62.112 63.100 -0.074 0.000 0.793 46 P CB 0.724 32.430 31.700 0.011 0.000 0.977 47 A N 0.146 122.702 122.820 -0.441 0.000 2.462 47 A HA 0.029 2.605 4.320 -2.907 0.000 0.243 47 A C -1.277 175.912 177.584 -0.658 0.000 1.076 47 A CA -1.146 50.204 52.037 -1.145 0.000 0.773 47 A CB -1.031 17.679 19.000 -0.483 0.000 1.010 47 A HN 0.255 8.305 8.150 -0.166 0.000 0.493 48 P HA -0.020 4.035 4.420 -0.609 0.000 0.274 48 P C -1.245 175.854 177.300 -0.336 0.000 1.246 48 P CA -0.931 61.830 63.100 -0.565 0.000 0.795 48 P CB 0.728 32.071 31.700 -0.594 0.000 1.006 49 D N -0.385 119.833 120.400 -0.303 0.000 2.361 49 D HA -0.085 4.467 4.640 -0.146 0.000 0.239 49 D C 0.873 177.088 176.300 -0.142 0.000 1.200 49 D CA 0.018 53.905 54.000 -0.188 0.000 0.915 49 D CB 0.489 41.184 40.800 -0.176 0.000 1.170 49 D HN -0.304 7.826 8.370 -0.401 0.000 0.444 50 A N 1.443 124.210 122.820 -0.088 0.000 3.033 50 A HA -0.060 4.234 4.320 -0.042 0.000 0.250 50 A C -0.390 177.170 177.584 -0.040 0.000 1.633 50 A CA 0.773 52.780 52.037 -0.050 0.000 1.290 50 A CB -1.955 17.026 19.000 -0.032 0.000 1.048 50 A HN 0.458 8.560 8.150 -0.081 0.000 0.648 51 G N -0.751 108.017 108.800 -0.052 0.000 3.298 51 G HA2 -0.136 3.817 3.960 -0.012 0.000 0.226 51 G HA3 -0.136 3.802 3.960 -0.037 0.000 0.226 51 G C -1.775 173.083 174.900 -0.069 0.000 1.138 51 G CA 0.227 45.303 45.100 -0.039 0.000 1.136 51 G HN 0.200 8.339 8.290 -0.079 0.103 0.618 52 S N -0.031 115.609 115.700 -0.100 0.000 2.671 52 S HA 0.696 5.223 4.470 -0.193 -0.172 0.277 52 S C -2.180 172.344 174.600 -0.126 0.000 1.165 52 S CA -1.069 57.018 58.200 -0.189 0.000 0.822 52 S CB 3.221 66.242 63.200 -0.298 0.000 1.150 52 S HN -0.690 7.571 8.310 -0.082 0.000 0.479 53 H N -4.207 114.736 119.070 -0.212 0.000 3.016 53 H HA 0.410 4.832 4.556 -0.223 0.000 0.362 53 H C -1.811 173.356 175.328 -0.268 0.000 1.233 53 H CA -1.282 54.655 56.048 -0.184 0.000 1.124 53 H CB 1.769 31.527 29.762 -0.006 0.000 1.850 53 H HN 0.607 8.545 8.280 -0.569 0.000 0.549 54 W N -0.321 121.065 121.300 0.144 0.000 2.190 54 W HA 0.230 5.073 4.660 0.033 -0.163 0.330 54 W C 0.188 176.865 176.519 0.263 0.000 1.299 54 W CA -0.050 57.354 57.345 0.098 0.000 1.215 54 W CB 1.115 30.564 29.460 -0.018 0.000 1.147 54 W HN 0.655 8.968 8.180 0.222 0.000 0.563 55 T N 2.273 117.131 114.554 0.507 0.000 2.921 55 T HA 0.532 5.419 4.350 0.511 -0.230 0.297 55 T C -1.406 173.564 174.700 0.450 0.000 1.013 55 T CA -1.543 60.823 62.100 0.443 0.000 0.990 55 T CB 3.010 72.030 68.868 0.254 0.000 1.023 55 T HN 1.047 9.588 8.240 0.501 0.000 0.447 56 Y N 7.818 128.323 120.300 0.342 0.000 2.556 56 Y HA 0.106 4.778 4.550 0.012 -0.115 0.352 56 Y C -1.233 174.671 175.900 0.005 0.000 1.006 56 Y CA -0.548 57.638 58.100 0.143 0.000 1.277 56 Y CB -0.875 37.676 38.460 0.151 0.000 1.136 56 Y HN -0.216 8.437 8.280 0.621 0.000 0.523 57 M N 6.656 126.297 119.600 0.067 0.000 1.791 57 M HA 0.162 4.398 4.480 -0.406 0.000 0.161 57 M C 1.214 177.433 176.300 -0.134 0.000 1.144 57 M CA 0.973 56.144 55.300 -0.215 0.000 0.949 57 M CB 2.412 34.801 32.600 -0.351 0.000 1.011 57 M HN 0.469 8.792 8.290 0.054 0.000 0.508 58 G N -1.838 106.879 108.800 -0.139 0.000 2.991 58 G HA2 -0.201 3.692 3.960 -0.112 0.000 0.262 58 G HA3 -0.201 3.737 3.960 -0.037 0.000 0.262 58 G C -0.115 174.732 174.900 -0.089 0.000 0.765 58 G CA 0.189 45.233 45.100 -0.092 0.000 2.051 58 G HN 0.074 8.286 8.290 -0.130 0.000 0.602 59 G N -0.647 108.090 108.800 -0.105 0.000 2.141 59 G HA2 -0.346 3.656 3.960 0.071 0.000 0.242 59 G HA3 -0.346 3.607 3.960 -0.011 0.000 0.242 59 G C -1.972 172.914 174.900 -0.023 0.000 0.982 59 G CA 0.012 45.117 45.100 0.007 0.000 0.662 59 G HN 0.189 8.299 8.290 -0.190 0.066 0.527 60 N N -2.542 116.063 118.700 -0.160 0.000 2.262 60 N HA 0.215 4.918 4.740 -0.285 -0.133 0.295 60 N C -2.280 172.987 175.510 -0.405 0.000 1.161 60 N CA -0.836 52.020 53.050 -0.322 0.000 0.767 60 N CB 3.043 41.260 38.487 -0.450 0.000 1.499 60 N HN -0.694 7.575 8.380 -0.122 0.038 0.476 61 Y N -0.897 119.328 120.300 -0.124 0.000 2.353 61 Y HA 0.527 5.269 4.550 -0.020 -0.203 0.340 61 Y C 0.057 176.062 175.900 0.174 0.000 0.972 61 Y CA -0.965 57.110 58.100 -0.041 0.000 1.157 61 Y CB 0.357 38.673 38.460 -0.240 0.000 1.157 61 Y HN 0.949 9.081 8.280 -0.066 0.109 0.495 62 V N -1.060 119.019 119.914 0.274 0.000 2.612 62 V HA 0.735 5.136 4.120 0.243 -0.134 0.301 62 V C -1.628 174.549 176.094 0.139 0.000 1.046 62 V CA -3.049 59.352 62.300 0.168 0.000 0.946 62 V CB 2.377 34.132 31.823 -0.114 0.000 1.003 62 V HN 0.895 9.226 8.190 0.236 0.000 0.459 63 L N 5.659 126.725 121.223 -0.261 0.000 2.282 63 L HA 0.620 4.619 4.340 -0.857 -0.173 0.288 63 L C -1.760 174.842 176.870 -0.447 0.000 1.033 63 L CA -1.374 53.002 54.840 -0.773 0.000 0.807 63 L CB 2.220 43.501 42.059 -1.296 0.000 1.209 63 L HN 0.518 8.670 8.230 -0.130 0.000 0.423 64 I N 1.055 121.347 120.570 -0.463 0.000 2.582 64 I HA 0.978 5.229 4.170 -0.276 -0.247 0.292 64 I C -0.551 175.323 176.117 -0.406 0.000 1.066 64 I CA -2.724 58.352 61.300 -0.373 0.000 1.053 64 I CB 4.234 42.044 38.000 -0.316 0.000 1.241 64 I HN 0.846 8.720 8.210 -0.560 0.000 0.421 65 T N 3.720 118.122 114.554 -0.254 0.000 2.902 65 T HA -0.104 4.287 4.350 -0.191 -0.156 0.301 65 T C 0.586 175.197 174.700 -0.148 0.000 1.012 65 T CA 0.592 62.584 62.100 -0.181 0.000 1.151 65 T CB 0.147 68.948 68.868 -0.113 0.000 0.946 65 T HN 0.016 8.134 8.240 -0.202 0.000 0.542 66 D N 3.415 123.764 120.400 -0.085 0.000 2.378 66 D HA -0.001 4.653 4.640 0.022 0.000 0.227 66 D C 0.216 176.524 176.300 0.012 0.000 1.012 66 D CA 2.097 56.103 54.000 0.011 0.000 0.905 66 D CB 0.007 40.862 40.800 0.093 0.000 0.895 66 D HN 0.478 8.689 8.370 -0.075 0.114 0.532 67 T N -3.521 111.025 114.554 -0.013 0.000 3.170 67 T HA 0.147 4.501 4.350 0.007 0.000 0.288 67 T C -0.715 173.978 174.700 -0.011 0.000 0.992 67 T CA 0.043 62.140 62.100 -0.005 0.000 0.909 67 T CB 0.413 69.278 68.868 -0.006 0.000 1.133 67 T HN -0.187 7.923 8.240 -0.038 0.107 0.530 68 E N 0.131 120.319 120.200 -0.020 0.000 2.447 68 E HA 0.098 4.446 4.350 -0.003 0.000 0.244 68 E C -0.394 176.195 176.600 -0.017 0.000 1.098 68 E CA 0.895 57.286 56.400 -0.015 0.000 1.724 68 E CB 1.257 30.944 29.700 -0.022 0.000 3.247 68 E HN -0.642 7.641 8.360 -0.027 0.060 1.055 69 G N 1.764 110.534 108.800 -0.050 0.000 2.198 69 G HA2 -0.551 3.480 3.960 -0.129 0.000 0.257 69 G HA3 -0.551 3.383 3.960 -0.042 0.000 0.257 69 G C -0.707 174.162 174.900 -0.051 0.000 1.042 69 G CA 0.289 45.347 45.100 -0.069 0.000 0.791 69 G HN -0.255 7.893 8.290 -0.070 0.100 0.502 70 K N -0.377 119.993 120.400 -0.049 0.000 2.485 70 K HA -0.139 4.352 4.320 -0.001 -0.171 0.277 70 K C 0.026 176.585 176.600 -0.070 0.000 0.990 70 K CA 1.379 57.645 56.287 -0.035 0.000 0.994 70 K CB 0.726 33.206 32.500 -0.034 0.000 0.906 70 K HN -0.361 7.852 8.250 -0.061 0.000 0.488 71 I N 5.371 125.917 120.570 -0.040 0.000 2.278 71 I HA -0.078 4.175 4.170 -0.110 -0.149 0.300 71 I C 0.805 176.894 176.117 -0.046 0.000 1.174 71 I CA 0.535 61.803 61.300 -0.055 0.000 1.347 71 I CB -1.585 36.413 38.000 -0.005 0.000 1.473 71 I HN 0.814 8.916 8.210 0.004 0.110 0.595 72 L N 7.379 128.538 121.223 -0.108 0.000 2.017 72 L HA -0.137 4.162 4.340 -0.068 0.000 0.208 72 L C 0.304 177.139 176.870 -0.060 0.000 1.073 72 L CA 2.297 57.075 54.840 -0.104 0.000 0.745 72 L CB -0.752 41.197 42.059 -0.185 0.000 0.894 72 L HN 0.078 8.211 8.230 -0.162 0.000 0.432 73 K N -5.635 114.727 120.400 -0.063 0.000 2.533 73 K HA 0.196 4.541 4.320 0.042 0.000 0.272 73 K C -2.520 174.162 176.600 0.136 0.000 0.985 73 K CA -0.872 55.453 56.287 0.064 0.000 0.876 73 K CB 4.109 36.747 32.500 0.230 0.000 1.452 73 K HN -0.869 7.299 8.250 -0.136 0.000 0.439 74 V N -0.904 119.078 119.914 0.114 0.000 2.733 74 V HA 0.609 5.029 4.120 0.221 -0.167 0.306 74 V C -1.146 174.877 176.094 -0.119 0.000 1.084 74 V CA -0.877 61.468 62.300 0.074 0.000 0.905 74 V CB 2.883 34.675 31.823 -0.051 0.000 1.010 74 V HN 0.314 8.488 8.190 -0.027 0.000 0.424 75 Y N 4.641 124.993 120.300 0.087 0.000 2.536 75 Y HA 0.597 5.365 4.550 0.072 -0.175 0.347 75 Y C -0.886 175.013 175.900 -0.002 0.000 1.000 75 Y CA -1.620 56.503 58.100 0.039 0.000 1.051 75 Y CB 4.529 42.961 38.460 -0.048 0.000 1.259 75 Y HN 1.008 9.473 8.280 0.308 0.000 0.468 76 D N 0.625 121.136 120.400 0.186 0.000 2.360 76 D HA 0.104 4.908 4.640 -0.004 -0.166 0.242 76 D C 1.835 178.184 176.300 0.082 0.000 1.184 76 D CA -0.275 53.787 54.000 0.104 0.000 0.930 76 D CB 1.942 42.855 40.800 0.189 0.000 1.161 76 D HN 0.183 8.714 8.370 0.267 0.000 0.447 77 G N 0.865 109.653 108.800 -0.019 0.000 2.471 77 G HA2 -0.221 3.557 3.960 -0.304 0.000 0.219 77 G HA3 -0.221 3.783 3.960 -0.049 -0.073 0.219 77 G C 1.328 176.314 174.900 0.143 0.000 1.125 77 G CA 1.798 46.861 45.100 -0.061 0.000 0.775 77 G HN 0.120 8.403 8.290 -0.012 0.000 0.548 78 E N 1.843 122.135 120.200 0.153 0.000 2.265 78 E HA -0.321 4.408 4.350 0.632 0.000 0.196 78 E C 1.697 178.147 176.600 -0.249 0.000 0.996 78 E CA 2.174 58.692 56.400 0.196 0.000 0.832 78 E CB -0.169 29.672 29.700 0.234 0.000 0.756 78 E HN 0.101 8.938 8.360 0.162 -0.380 0.491 79 I N 0.824 121.003 120.570 -0.652 0.000 2.530 79 I HA -0.436 3.022 4.170 -1.187 0.000 0.257 79 I C 0.178 176.156 176.117 -0.231 0.000 1.179 79 I CA 2.256 63.126 61.300 -0.716 0.000 1.440 79 I CB -0.042 37.656 38.000 -0.503 0.000 1.087 79 I HN -0.859 7.062 8.210 -0.403 0.047 0.440 80 F N 0.354 120.100 119.950 -0.340 0.000 2.206 80 F HA -0.318 3.974 4.527 -0.391 0.000 0.298 80 F C 0.211 175.782 175.800 -0.382 0.000 1.090 80 F CA 1.791 59.539 58.000 -0.420 0.000 1.323 80 F CB 0.329 39.028 39.000 -0.502 0.000 1.028 80 F HN -0.300 7.837 8.300 0.007 0.167 0.492 81 Y N -6.839 113.356 120.300 -0.176 0.000 2.517 81 Y HA -0.121 4.181 4.550 -0.414 0.000 0.281 81 Y C -0.232 175.604 175.900 -0.107 0.000 1.125 81 Y CA 0.520 58.479 58.100 -0.234 0.000 1.283 81 Y CB -0.300 38.080 38.460 -0.133 0.000 1.042 81 Y HN -0.823 7.321 8.280 -0.058 0.101 0.547 82 H N 0.190 119.245 119.070 -0.025 0.000 2.852 82 H HA -0.165 4.425 4.556 0.057 0.000 0.362 82 H C -1.013 174.297 175.328 -0.031 0.000 1.122 82 H CA 1.428 57.475 56.048 -0.002 0.000 1.419 82 H CB 0.836 30.590 29.762 -0.014 0.000 1.401 82 H HN -0.987 7.193 8.280 0.083 0.149 0.609 83 R N 0.000 120.211 120.500 -0.481 0.000 2.786 83 R HA 0.000 4.152 4.340 -0.314 0.000 0.208 83 R CA 0.000 55.884 56.100 -0.360 0.000 0.921 83 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 83 R HN 0.000 7.959 8.270 -0.518 0.000 0.535