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 2jwl_1_A DATA FIRST_RESID 19 DATA SEQUENCE GSVPVILEVA GIGKYAISIG GERQEGLTEE MVTQLSRQEF DKDNNTLFLV DATA SEQUENCE GGAKEVPYEE VIKALNLLHL AGIK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.000 19 G HA3 0.000 3.953 3.960 -0.012 0.000 0.000 19 G C 0.000 174.893 174.900 -0.012 0.000 0.000 19 G CA 0.000 45.094 45.100 -0.009 0.000 0.000 20 S N -0.553 115.138 115.700 -0.015 0.000 2.303 20 S HA 0.068 4.531 4.470 -0.012 0.000 0.207 20 S C -0.243 174.345 174.600 -0.020 0.000 1.025 20 S CA 0.405 58.596 58.200 -0.015 0.000 0.953 20 S CB 0.755 63.946 63.200 -0.015 0.000 0.932 20 S HN -0.007 8.293 8.310 -0.017 0.000 0.472 21 V N 0.772 120.670 119.914 -0.028 0.000 2.653 21 V HA 0.172 4.273 4.120 -0.030 0.000 0.298 21 V C -2.619 173.441 176.094 -0.057 0.000 1.097 21 V CA -1.606 60.673 62.300 -0.034 0.000 0.908 21 V CB 1.058 32.864 31.823 -0.027 0.000 1.024 21 V HN -0.305 7.866 8.190 -0.030 0.000 0.435 22 P HA 0.003 4.340 4.420 -0.137 0.000 0.279 22 P C -1.259 175.942 177.300 -0.165 0.000 1.278 22 P CA -0.010 63.017 63.100 -0.122 0.000 0.846 22 P CB 0.428 32.069 31.700 -0.098 0.000 1.218 23 V N -1.853 117.885 119.914 -0.292 0.000 2.347 23 V HA 0.383 4.574 4.120 -0.186 -0.183 0.280 23 V C -0.896 175.103 176.094 -0.158 0.000 1.021 23 V CA -0.672 61.441 62.300 -0.312 0.000 0.847 23 V CB 0.978 32.367 31.823 -0.724 0.000 0.990 23 V HN 0.047 8.021 8.190 -0.360 0.000 0.444 24 I N 7.073 127.615 120.570 -0.046 0.000 2.406 24 I HA 0.487 4.835 4.170 0.030 -0.161 0.290 24 I C -1.698 174.456 176.117 0.063 0.000 0.999 24 I CA -1.635 59.675 61.300 0.017 0.000 1.124 24 I CB 2.695 40.700 38.000 0.008 0.000 1.289 24 I HN 0.762 8.945 8.210 -0.045 0.000 0.441 25 L N 7.445 128.727 121.223 0.098 0.000 2.333 25 L HA 0.774 5.351 4.340 0.116 -0.167 0.280 25 L C -2.212 174.734 176.870 0.126 0.000 1.004 25 L CA -1.521 53.392 54.840 0.122 0.000 0.820 25 L CB 3.431 45.571 42.059 0.134 0.000 1.247 25 L HN 0.592 8.882 8.230 0.101 0.000 0.416 26 E N 6.008 126.289 120.200 0.136 0.000 2.187 26 E HA 0.802 5.435 4.350 0.092 -0.227 0.268 26 E C -0.767 175.907 176.600 0.123 0.000 0.896 26 E CA -2.748 53.717 56.400 0.107 0.000 0.766 26 E CB 3.670 33.407 29.700 0.061 0.000 1.142 26 E HN 1.011 9.350 8.360 0.142 0.106 0.408 27 V N 7.121 127.076 119.914 0.068 0.000 2.322 27 V HA 0.100 4.058 4.120 -0.269 0.000 0.258 27 V C -0.876 175.134 176.094 -0.141 0.000 1.074 27 V CA 0.044 62.292 62.300 -0.086 0.000 0.909 27 V CB -0.529 31.286 31.823 -0.013 0.000 1.090 27 V HN 0.842 9.074 8.190 0.071 0.000 0.486 28 A N 7.831 130.529 122.820 -0.203 0.000 2.119 28 A HA 0.017 4.289 4.320 -0.080 0.000 0.216 28 A C -0.390 177.108 177.584 -0.143 0.000 1.152 28 A CA 1.563 53.520 52.037 -0.133 0.000 0.708 28 A CB 0.312 19.251 19.000 -0.103 0.000 0.805 28 A HN 0.199 8.180 8.150 -0.283 0.000 0.460 29 G N -2.248 106.420 108.800 -0.219 0.000 2.825 29 G HA2 0.041 3.938 3.960 -0.105 0.000 0.100 29 G HA3 0.041 3.926 3.960 -0.125 0.000 0.100 29 G C -1.960 172.834 174.900 -0.177 0.000 1.195 29 G CA 0.002 45.009 45.100 -0.155 0.000 1.317 29 G HN -0.849 7.194 8.290 -0.353 0.035 0.632 30 I N 1.615 122.104 120.570 -0.134 0.000 2.503 30 I HA 0.153 4.273 4.170 -0.084 0.000 0.277 30 I C 0.264 176.339 176.117 -0.071 0.000 1.078 30 I CA -1.331 59.917 61.300 -0.086 0.000 1.184 30 I CB -2.378 35.601 38.000 -0.034 0.000 1.353 30 I HN 0.080 8.223 8.210 -0.111 0.000 0.490 31 G N 5.143 113.882 108.800 -0.102 0.000 2.194 31 G HA2 -0.410 3.769 3.960 0.366 0.000 0.236 31 G HA3 -0.410 3.607 3.960 0.096 0.000 0.236 31 G C -1.834 173.103 174.900 0.061 0.000 0.987 31 G CA 0.302 45.463 45.100 0.102 0.000 0.635 31 G HN 0.091 8.249 8.290 -0.219 0.000 0.520 32 K N -0.243 119.979 120.400 -0.296 0.000 2.206 32 K HA 0.680 5.039 4.320 0.065 0.000 0.264 32 K C -1.256 175.060 176.600 -0.474 0.000 0.967 32 K CA -1.224 54.954 56.287 -0.181 0.000 0.844 32 K CB 0.928 33.361 32.500 -0.112 0.000 1.099 32 K HN -0.593 7.360 8.250 -0.390 0.063 0.441 33 Y N 1.046 121.357 120.300 0.017 0.000 2.581 33 Y HA 0.713 5.433 4.550 0.021 -0.158 0.345 33 Y C -1.703 174.210 175.900 0.021 0.000 1.036 33 Y CA -1.957 56.156 58.100 0.021 0.000 1.042 33 Y CB 4.892 43.367 38.460 0.025 0.000 1.289 33 Y HN 0.218 8.668 8.280 0.284 0.000 0.471 34 A N -0.596 122.330 122.820 0.176 0.000 2.365 34 A HA 1.045 5.573 4.320 0.095 -0.151 0.318 34 A C -2.434 175.212 177.584 0.104 0.000 1.091 34 A CA -2.463 49.638 52.037 0.106 0.000 0.763 34 A CB 3.504 22.541 19.000 0.062 0.000 1.248 34 A HN 0.892 9.157 8.150 0.191 0.000 0.442 35 I N -2.493 118.123 120.570 0.078 0.000 2.533 35 I HA 1.028 5.464 4.170 0.074 -0.223 0.290 35 I C -1.912 174.230 176.117 0.041 0.000 1.056 35 I CA -2.114 59.226 61.300 0.067 0.000 1.057 35 I CB 4.110 42.153 38.000 0.072 0.000 1.240 35 I HN 0.775 9.026 8.210 0.068 0.000 0.423 36 S N 5.980 121.697 115.700 0.028 0.000 2.498 36 S HA 0.711 5.408 4.470 0.012 -0.220 0.324 36 S C -1.062 173.531 174.600 -0.010 0.000 1.071 36 S CA -1.564 56.641 58.200 0.009 0.000 1.113 36 S CB 1.233 64.436 63.200 0.004 0.000 0.976 36 S HN 0.761 8.975 8.310 0.032 0.116 0.462 37 I N 7.756 128.320 120.570 -0.009 0.000 2.359 37 I HA 0.081 4.223 4.170 -0.047 0.000 0.284 37 I C -0.032 176.071 176.117 -0.024 0.000 1.018 37 I CA -1.012 60.274 61.300 -0.023 0.000 1.173 37 I CB 0.932 38.931 38.000 -0.003 0.000 1.326 37 I HN 1.106 9.218 8.210 0.001 0.098 0.462 38 G N 8.983 117.760 108.800 -0.039 0.000 2.395 38 G HA2 -0.347 3.800 3.960 -0.036 0.000 0.300 38 G HA3 -0.347 3.597 3.960 -0.026 0.000 0.300 38 G C 0.029 174.918 174.900 -0.018 0.000 0.998 38 G CA 1.050 46.132 45.100 -0.030 0.000 1.046 38 G HN 0.306 8.561 8.290 -0.059 0.000 0.513 39 G N -2.281 106.509 108.800 -0.016 0.000 2.284 39 G HA2 -0.371 3.584 3.960 -0.009 0.000 0.230 39 G HA3 -0.371 3.584 3.960 -0.009 0.000 0.230 39 G C -0.748 174.150 174.900 -0.004 0.000 1.021 39 G CA -0.392 44.703 45.100 -0.009 0.000 0.619 39 G HN 0.149 8.426 8.290 -0.021 0.000 0.510 40 E N 2.919 123.118 120.200 -0.003 0.000 2.229 40 E HA 0.048 4.399 4.350 0.003 0.000 0.283 40 E C -1.696 174.908 176.600 0.007 0.000 1.030 40 E CA -1.065 55.337 56.400 0.003 0.000 0.836 40 E CB 1.222 30.925 29.700 0.004 0.000 1.068 40 E HN -0.209 7.969 8.360 -0.006 0.179 0.401 41 R N 7.024 127.530 120.500 0.010 0.000 2.393 41 R HA 0.445 4.963 4.340 0.017 -0.168 0.310 41 R C -0.823 175.489 176.300 0.020 0.000 0.968 41 R CA -1.194 54.915 56.100 0.015 0.000 0.867 41 R CB 1.633 31.941 30.300 0.014 0.000 1.124 41 R HN 0.470 8.745 8.270 0.008 0.000 0.450 42 Q N 6.303 126.119 119.800 0.028 0.000 2.331 42 Q HA 0.334 4.690 4.340 0.026 0.000 0.267 42 Q C -1.777 174.247 176.000 0.040 0.000 1.006 42 Q CA -1.265 54.557 55.803 0.032 0.000 0.818 42 Q CB 2.676 31.435 28.738 0.034 0.000 1.276 42 Q HN 0.823 8.999 8.270 0.031 0.112 0.450 43 E N 3.595 123.816 120.200 0.035 0.000 2.263 43 E HA 0.056 4.434 4.350 0.048 0.000 0.264 43 E C 0.202 176.826 176.600 0.041 0.000 0.923 43 E CA -0.724 55.699 56.400 0.038 0.000 0.802 43 E CB 1.944 31.659 29.700 0.026 0.000 1.228 43 E HN 0.400 8.777 8.360 0.029 0.000 0.417 44 G N 2.173 111.001 108.800 0.047 0.000 2.149 44 G HA2 -0.402 3.583 3.960 0.042 0.000 0.235 44 G HA3 -0.402 3.580 3.960 0.036 0.000 0.235 44 G C -0.925 174.015 174.900 0.066 0.000 1.018 44 G CA 0.190 45.318 45.100 0.047 0.000 0.728 44 G HN 0.449 8.768 8.290 0.048 0.000 0.508 45 L N -1.287 119.993 121.223 0.095 0.000 2.375 45 L HA 0.303 4.687 4.340 0.073 0.000 0.271 45 L C 0.087 177.049 176.870 0.153 0.000 1.107 45 L CA -1.020 53.881 54.840 0.103 0.000 0.806 45 L CB 0.628 42.744 42.059 0.094 0.000 1.146 45 L HN -0.416 7.876 8.230 0.104 0.000 0.447 46 T N -2.995 111.619 114.554 0.100 0.000 2.862 46 T HA 0.223 4.677 4.350 0.173 0.000 0.276 46 T C 1.195 175.907 174.700 0.019 0.000 0.974 46 T CA -2.110 60.052 62.100 0.104 0.000 0.966 46 T CB 2.101 71.003 68.868 0.058 0.000 1.072 46 T HN -0.088 8.191 8.240 0.065 0.000 0.538 47 E N 1.021 121.211 120.200 -0.017 0.000 2.047 47 E HA -0.396 3.707 4.350 -0.412 0.000 0.191 47 E C 2.502 179.030 176.600 -0.119 0.000 0.987 47 E CA 4.088 60.381 56.400 -0.180 0.000 0.799 47 E CB -0.371 29.259 29.700 -0.116 0.000 0.752 47 E HN 0.672 9.068 8.360 0.060 0.000 0.449 48 E N -0.221 119.949 120.200 -0.051 0.000 2.110 48 E HA -0.279 4.044 4.350 -0.045 0.000 0.193 48 E C 2.234 178.815 176.600 -0.032 0.000 0.988 48 E CA 2.861 59.239 56.400 -0.037 0.000 0.804 48 E CB -0.456 29.236 29.700 -0.015 0.000 0.745 48 E HN 0.099 8.444 8.360 -0.025 0.000 0.458 49 M N -0.271 119.317 119.600 -0.021 0.000 2.200 49 M HA -0.271 4.207 4.480 -0.003 0.000 0.265 49 M C 1.987 178.277 176.300 -0.016 0.000 1.066 49 M CA 3.546 58.842 55.300 -0.007 0.000 1.127 49 M CB 0.379 32.985 32.600 0.011 0.000 1.379 49 M HN -0.547 7.723 8.290 -0.015 0.011 0.420 50 V N 0.003 119.888 119.914 -0.049 0.000 2.407 50 V HA -0.567 3.544 4.120 -0.014 0.000 0.248 50 V C 1.214 177.276 176.094 -0.054 0.000 1.055 50 V CA 4.894 67.156 62.300 -0.062 0.000 1.049 50 V CB 0.092 31.814 31.823 -0.169 0.000 0.662 50 V HN 0.458 8.504 8.190 -0.067 0.104 0.455 51 T N 1.778 116.288 114.554 -0.073 0.000 2.674 51 T HA -0.452 3.854 4.350 -0.073 0.000 0.265 51 T C 1.594 176.282 174.700 -0.020 0.000 1.039 51 T CA 4.777 66.842 62.100 -0.059 0.000 1.150 51 T CB -0.750 68.079 68.868 -0.064 0.000 0.864 51 T HN -0.388 7.785 8.240 -0.089 0.013 0.427 52 Q N 2.031 121.825 119.800 -0.010 0.000 2.045 52 Q HA -0.365 3.979 4.340 0.008 0.000 0.206 52 Q C 2.471 178.489 176.000 0.030 0.000 0.991 52 Q CA 3.566 59.374 55.803 0.008 0.000 0.851 52 Q CB -0.184 28.558 28.738 0.007 0.000 0.911 52 Q HN -0.646 7.612 8.270 -0.019 0.000 0.418 53 L N -2.274 118.969 121.223 0.034 0.000 2.027 53 L HA -0.377 3.997 4.340 0.056 0.000 0.206 53 L C 2.305 179.236 176.870 0.102 0.000 1.074 53 L CA 3.201 58.076 54.840 0.059 0.000 0.745 53 L CB -0.328 41.763 42.059 0.053 0.000 0.898 53 L HN -0.190 8.053 8.230 0.021 0.000 0.433 54 S N -0.100 115.661 115.700 0.102 0.000 2.370 54 S HA -0.402 4.254 4.470 0.309 0.000 0.226 54 S C 2.301 177.008 174.600 0.178 0.000 1.033 54 S CA 3.835 62.138 58.200 0.172 0.000 1.011 54 S CB -0.255 62.976 63.200 0.051 0.000 0.852 54 S HN 0.014 8.359 8.310 0.058 0.000 0.457 55 R N 0.426 120.982 120.500 0.094 0.000 2.075 55 R HA -0.267 4.159 4.340 0.143 0.000 0.232 55 R C 2.334 178.718 176.300 0.141 0.000 1.126 55 R CA 3.058 59.225 56.100 0.111 0.000 0.963 55 R CB -0.321 30.008 30.300 0.048 0.000 0.858 55 R HN 0.265 8.567 8.270 0.053 0.000 0.435 56 Q N -0.358 119.506 119.800 0.107 0.000 2.124 56 Q HA -0.273 4.105 4.340 0.063 0.000 0.202 56 Q C 2.587 178.656 176.000 0.115 0.000 0.977 56 Q CA 3.390 59.244 55.803 0.085 0.000 0.850 56 Q CB -0.188 28.586 28.738 0.059 0.000 0.901 56 Q HN -0.110 8.213 8.270 0.089 0.000 0.429 57 E N -0.327 119.976 120.200 0.171 0.000 2.107 57 E HA -0.289 4.129 4.350 0.115 0.000 0.191 57 E C 2.119 178.892 176.600 0.288 0.000 0.982 57 E CA 3.442 59.955 56.400 0.188 0.000 0.809 57 E CB -0.177 29.632 29.700 0.182 0.000 0.756 57 E HN -0.192 8.278 8.360 0.183 0.000 0.459 58 F N 0.840 120.928 119.950 0.229 0.000 2.259 58 F HA -0.007 4.851 4.527 0.310 -0.145 0.298 58 F C 1.224 177.089 175.800 0.109 0.000 1.088 58 F CA 1.434 59.577 58.000 0.239 0.000 1.358 58 F CB 0.448 39.562 39.000 0.189 0.000 1.040 58 F HN -0.302 8.296 8.300 0.495 0.000 0.505 59 D N -1.829 118.565 120.400 -0.010 0.000 2.224 59 D HA -0.216 4.255 4.640 -0.282 0.000 0.205 59 D C 1.283 177.520 176.300 -0.104 0.000 0.965 59 D CA 2.077 55.999 54.000 -0.131 0.000 0.852 59 D CB 0.267 41.040 40.800 -0.044 0.000 0.947 59 D HN -0.312 8.131 8.370 0.122 0.000 0.494 60 K N -2.638 117.742 120.400 -0.033 0.000 2.137 60 K HA -0.058 4.240 4.320 -0.036 0.000 0.202 60 K C 0.108 176.689 176.600 -0.033 0.000 1.052 60 K CA 1.425 57.698 56.287 -0.024 0.000 0.961 60 K CB 1.010 33.514 32.500 0.006 0.000 0.741 60 K HN -0.709 7.432 8.250 0.019 0.120 0.452 61 D N -0.851 119.541 120.400 -0.014 0.000 2.505 61 D HA 0.254 4.881 4.640 -0.022 0.000 0.250 61 D C -1.193 175.104 176.300 -0.006 0.000 1.164 61 D CA -0.218 53.783 54.000 0.001 0.000 0.870 61 D CB 2.317 43.139 40.800 0.037 0.000 1.160 61 D HN -0.448 7.934 8.370 0.020 0.000 0.549 62 N N 1.880 120.528 118.700 -0.087 0.000 2.446 62 N HA -0.162 4.273 4.740 -0.508 0.000 0.179 62 N C 0.058 175.672 175.510 0.173 0.000 1.054 62 N CA 1.140 54.105 53.050 -0.141 0.000 0.905 62 N CB 0.436 38.815 38.487 -0.179 0.000 0.973 62 N HN 0.454 8.789 8.380 -0.076 0.000 0.448 63 N N -2.544 116.237 118.700 0.136 0.000 2.279 63 N HA -0.026 4.824 4.740 0.183 0.000 0.226 63 N C -0.741 174.851 175.510 0.136 0.000 1.126 63 N CA -0.595 52.541 53.050 0.143 0.000 0.846 63 N CB -0.805 37.725 38.487 0.072 0.000 1.050 63 N HN -0.191 8.195 8.380 0.076 0.040 0.502 64 T N 0.545 115.213 114.554 0.190 0.000 2.784 64 T HA -0.110 4.219 4.350 -0.035 0.000 0.291 64 T C -0.419 174.249 174.700 -0.053 0.000 0.942 64 T CA 0.327 62.438 62.100 0.019 0.000 1.161 64 T CB 0.432 69.273 68.868 -0.045 0.000 0.885 64 T HN -0.747 7.598 8.240 0.311 0.081 0.534 65 L N 6.683 127.846 121.223 -0.100 0.000 2.477 65 L HA 0.010 4.372 4.340 0.036 0.000 0.272 65 L C -2.157 174.597 176.870 -0.193 0.000 1.157 65 L CA 0.209 55.011 54.840 -0.063 0.000 0.889 65 L CB 0.256 42.291 42.059 -0.040 0.000 1.158 65 L HN 0.258 8.432 8.230 -0.093 0.000 0.473 66 F N 7.035 126.968 119.950 -0.028 0.000 2.427 66 F HA 0.548 5.226 4.527 -0.030 -0.169 0.346 66 F C 0.054 175.837 175.800 -0.028 0.000 1.120 66 F CA -0.790 57.182 58.000 -0.046 0.000 1.033 66 F CB 1.898 40.829 39.000 -0.114 0.000 1.126 66 F HN -0.154 8.266 8.300 0.200 0.000 0.462 67 L N 2.365 123.676 121.223 0.147 0.000 2.422 67 L HA 0.599 4.995 4.340 0.093 0.000 0.264 67 L C -2.185 174.745 176.870 0.101 0.000 0.984 67 L CA -0.584 54.313 54.840 0.095 0.000 0.819 67 L CB 3.521 45.607 42.059 0.045 0.000 1.330 67 L HN 0.421 8.724 8.230 0.122 0.000 0.410 68 V N 2.334 122.300 119.914 0.086 0.000 2.540 68 V HA 0.862 5.239 4.120 0.100 -0.197 0.302 68 V C -0.064 176.073 176.094 0.071 0.000 1.035 68 V CA -1.302 61.052 62.300 0.089 0.000 0.873 68 V CB 3.101 34.979 31.823 0.091 0.000 0.992 68 V HN 0.236 8.471 8.190 0.075 0.000 0.428 69 G N 5.411 114.254 108.800 0.071 0.000 2.620 69 G HA2 0.413 4.397 3.960 0.041 0.000 0.301 69 G HA3 0.413 4.483 3.960 0.036 -0.088 0.301 69 G C -2.617 172.314 174.900 0.052 0.000 1.347 69 G CA -0.677 44.452 45.100 0.049 0.000 0.971 69 G HN 0.477 8.837 8.290 0.085 -0.019 0.488 70 G N -1.621 107.200 108.800 0.034 0.000 2.498 70 G HA2 0.750 4.848 3.960 0.023 0.000 0.312 70 G HA3 0.750 4.731 3.960 0.036 0.000 0.312 70 G C -1.878 173.023 174.900 0.002 0.000 1.230 70 G CA -1.659 43.456 45.100 0.025 0.000 0.968 70 G HN -0.016 8.287 8.290 0.022 0.000 0.481 71 A N -0.180 122.634 122.820 -0.010 0.000 2.296 71 A HA 0.268 4.581 4.320 -0.013 0.000 0.264 71 A C 1.381 178.957 177.584 -0.014 0.000 1.097 71 A CA -1.081 50.947 52.037 -0.015 0.000 0.811 71 A CB 1.022 20.008 19.000 -0.023 0.000 1.072 71 A HN -0.166 7.973 8.150 -0.018 0.000 0.495 72 K N -1.339 119.052 120.400 -0.015 0.000 2.209 72 K HA -0.253 4.057 4.320 -0.017 0.000 0.204 72 K C 0.757 177.350 176.600 -0.011 0.000 1.048 72 K CA 2.164 58.443 56.287 -0.015 0.000 0.940 72 K CB -0.110 32.381 32.500 -0.014 0.000 0.729 72 K HN 0.513 8.754 8.250 -0.015 0.000 0.451 73 E N -2.616 117.576 120.200 -0.013 0.000 2.489 73 E HA -0.063 4.283 4.350 -0.008 0.000 0.193 73 E C -0.201 176.393 176.600 -0.010 0.000 1.057 73 E CA -0.037 56.356 56.400 -0.012 0.000 0.866 73 E CB -0.146 29.545 29.700 -0.016 0.000 0.916 73 E HN -0.110 8.213 8.360 -0.016 0.028 0.500 74 V N 1.435 121.345 119.914 -0.008 0.000 2.509 74 V HA 0.151 4.264 4.120 -0.011 0.000 0.284 74 V C -2.291 173.822 176.094 0.031 0.000 1.047 74 V CA -3.192 59.107 62.300 -0.001 0.000 0.952 74 V CB 1.455 33.271 31.823 -0.012 0.000 0.988 74 V HN -0.646 7.367 8.190 -0.009 0.172 0.469 75 P HA 0.141 4.602 4.420 0.070 0.000 0.271 75 P C -0.528 176.853 177.300 0.134 0.000 1.216 75 P CA -0.854 62.287 63.100 0.069 0.000 0.776 75 P CB 0.820 32.545 31.700 0.042 0.000 0.881 76 Y N 5.456 125.756 120.300 -0.000 0.000 2.274 76 Y HA -0.414 4.139 4.550 0.005 0.000 0.290 76 Y C 1.116 177.021 175.900 0.007 0.000 1.145 76 Y CA 2.339 60.441 58.100 0.003 0.000 1.203 76 Y CB -0.202 38.259 38.460 0.001 0.000 0.984 76 Y HN 0.513 8.930 8.280 0.228 0.000 0.533 77 E N -3.296 116.881 120.200 -0.040 0.000 2.160 77 E HA -0.401 3.773 4.350 -0.294 0.000 0.195 77 E C 2.700 179.264 176.600 -0.060 0.000 0.991 77 E CA 3.954 60.271 56.400 -0.138 0.000 0.810 77 E CB -0.968 28.687 29.700 -0.074 0.000 0.742 77 E HN 0.454 8.822 8.360 0.039 0.015 0.466 78 E N -1.575 118.636 120.200 0.019 0.000 2.158 78 E HA -0.230 4.144 4.350 0.039 0.000 0.191 78 E C 2.206 178.859 176.600 0.088 0.000 0.982 78 E CA 2.527 58.958 56.400 0.052 0.000 0.823 78 E CB -0.494 29.237 29.700 0.052 0.000 0.766 78 E HN -0.497 7.750 8.360 0.043 0.138 0.468 79 V N 0.854 120.841 119.914 0.122 0.000 2.407 79 V HA -0.420 3.797 4.120 0.161 0.000 0.248 79 V C 1.792 177.949 176.094 0.106 0.000 1.055 79 V CA 4.226 66.627 62.300 0.168 0.000 1.049 79 V CB -0.426 31.572 31.823 0.291 0.000 0.662 79 V HN -0.784 7.391 8.190 0.144 0.102 0.455 80 I N -0.736 119.832 120.570 -0.004 0.000 2.179 80 I HA -0.538 3.611 4.170 -0.034 0.000 0.242 80 I C 1.872 177.970 176.117 -0.031 0.000 1.088 80 I CA 2.484 63.738 61.300 -0.076 0.000 1.357 80 I CB -1.949 35.912 38.000 -0.232 0.000 1.051 80 I HN -0.272 7.895 8.210 -0.061 0.006 0.409 81 K N -0.244 120.146 120.400 -0.017 0.000 2.032 81 K HA -0.417 3.894 4.320 -0.015 0.000 0.209 81 K C 2.296 178.908 176.600 0.021 0.000 1.048 81 K CA 3.818 60.107 56.287 0.004 0.000 0.927 81 K CB -0.257 32.258 32.500 0.026 0.000 0.712 81 K HN -0.451 7.718 8.250 -0.023 0.067 0.441 82 A N -0.248 122.610 122.820 0.064 0.000 1.883 82 A HA -0.339 3.984 4.320 0.005 0.000 0.217 82 A C 1.989 179.580 177.584 0.012 0.000 1.186 82 A CA 3.289 55.360 52.037 0.057 0.000 0.624 82 A CB -0.654 18.445 19.000 0.165 0.000 0.822 82 A HN -0.073 8.055 8.150 0.090 0.076 0.444 83 L N -2.566 118.674 121.223 0.028 0.000 2.083 83 L HA -0.508 3.835 4.340 0.005 0.000 0.209 83 L C 2.348 179.217 176.870 -0.003 0.000 1.083 83 L CA 2.968 57.814 54.840 0.010 0.000 0.752 83 L CB -0.853 41.218 42.059 0.019 0.000 0.899 83 L HN -0.016 8.243 8.230 0.047 0.000 0.433 84 N N -0.637 118.058 118.700 -0.009 0.000 2.120 84 N HA -0.281 4.456 4.740 -0.005 0.000 0.188 84 N C 2.485 178.003 175.510 0.013 0.000 1.024 84 N CA 3.152 56.200 53.050 -0.003 0.000 0.852 84 N CB 0.013 38.488 38.487 -0.020 0.000 1.003 84 N HN 0.119 8.294 8.380 -0.009 0.200 0.424 85 L N -0.747 120.464 121.223 -0.020 0.000 2.083 85 L HA -0.321 3.998 4.340 -0.034 0.000 0.209 85 L C 2.121 178.951 176.870 -0.066 0.000 1.083 85 L CA 3.030 57.842 54.840 -0.047 0.000 0.752 85 L CB -0.406 41.601 42.059 -0.086 0.000 0.899 85 L HN 0.221 8.348 8.230 -0.022 0.089 0.433 86 L N -2.062 119.114 121.223 -0.078 0.000 2.046 86 L HA -0.394 3.839 4.340 -0.179 0.000 0.208 86 L C 2.456 179.245 176.870 -0.135 0.000 1.077 86 L CA 3.275 58.028 54.840 -0.145 0.000 0.747 86 L CB -1.398 40.557 42.059 -0.173 0.000 0.896 86 L HN -0.361 7.833 8.230 -0.060 0.000 0.432 87 H N 0.251 119.236 119.070 -0.142 0.000 2.353 87 H HA -0.238 4.232 4.556 -0.145 0.000 0.300 87 H C 3.045 178.318 175.328 -0.092 0.000 1.090 87 H CA 3.956 59.934 56.048 -0.118 0.000 1.327 87 H CB 0.141 29.854 29.762 -0.082 0.000 1.383 87 H HN -0.374 7.943 8.280 0.063 0.000 0.508 88 L N -1.615 119.592 121.223 -0.027 0.000 2.079 88 L HA -0.324 3.985 4.340 -0.050 0.000 0.210 88 L C 0.358 177.164 176.870 -0.108 0.000 1.081 88 L CA 2.605 57.410 54.840 -0.059 0.000 0.752 88 L CB 0.168 42.216 42.059 -0.020 0.000 0.896 88 L HN -0.313 7.860 8.230 0.036 0.080 0.433 89 A N -5.369 117.381 122.820 -0.116 0.000 2.307 89 A HA 0.105 4.381 4.320 -0.074 0.000 0.218 89 A C 0.085 177.601 177.584 -0.114 0.000 1.228 89 A CA -0.318 51.659 52.037 -0.100 0.000 0.857 89 A CB 0.442 19.389 19.000 -0.088 0.000 0.897 89 A HN -0.720 7.259 8.150 -0.117 0.101 0.495 90 G N -1.005 107.680 108.800 -0.191 0.000 2.272 90 G HA2 -0.290 3.556 3.960 -0.297 0.000 0.280 90 G HA3 -0.290 3.621 3.960 -0.081 0.000 0.280 90 G C -0.010 174.746 174.900 -0.240 0.000 1.067 90 G CA 1.003 45.992 45.100 -0.185 0.000 0.902 90 G HN -0.353 7.582 8.290 -0.244 0.209 0.500 91 I N -3.167 117.132 120.570 -0.452 0.000 2.867 91 I HA -0.108 3.233 4.170 -1.382 0.000 0.265 91 I C -1.125 174.500 176.117 -0.819 0.000 1.162 91 I CA 0.446 61.182 61.300 -0.939 0.000 1.471 91 I CB 0.899 38.289 38.000 -1.016 0.000 1.123 91 I HN 0.249 8.140 8.210 -0.366 0.099 0.440 92 K N 0.000 120.158 120.400 -0.403 0.000 0.000 92 K HA 0.000 4.208 4.320 -0.187 0.000 0.000 92 K CA 0.000 56.177 56.287 -0.183 0.000 0.000 92 K CB 0.000 32.404 32.500 -0.160 0.000 0.000 92 K HN 0.000 8.054 8.250 -0.326 0.000 0.000