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 3g1b_1_A DATA FIRST_RESID 40 DATA SEQUENCE LYRVLILNDD YTPAEFVVYV LERFFNKSRE DATRIMLHVH QNGVGVCGVY DATA SEQUENCE TYEVAETKVA QVIDSARRHQ HPLQCTMEKD 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 40 L HA 0.000 4.519 4.340 0.298 0.000 0.249 40 L C 0.000 176.831 176.870 -0.064 0.000 1.165 40 L CA 0.000 54.911 54.840 0.119 0.000 0.813 40 L CB 0.000 42.091 42.059 0.054 0.000 0.961 41 Y N -1.274 119.086 120.300 0.100 0.000 2.406 41 Y HA 0.527 5.253 4.550 0.087 -0.123 0.340 41 Y C -1.160 174.789 175.900 0.080 0.000 0.975 41 Y CA -1.130 57.029 58.100 0.098 0.000 1.056 41 Y CB 3.940 42.468 38.460 0.114 0.000 1.210 41 Y HN 0.754 9.250 8.280 0.360 0.000 0.448 42 R N 1.666 122.245 120.500 0.131 0.000 2.349 42 R HA 0.652 5.222 4.340 0.077 -0.184 0.299 42 R C -1.194 175.184 176.300 0.130 0.000 1.027 42 R CA -1.639 54.513 56.100 0.087 0.000 0.958 42 R CB 1.846 32.151 30.300 0.008 0.000 1.047 42 R HN 0.529 8.845 8.270 0.077 0.000 0.468 43 V N 3.663 123.659 119.914 0.135 0.000 2.407 43 V HA 0.417 4.750 4.120 0.111 -0.147 0.278 43 V C -1.405 174.675 176.094 -0.025 0.000 1.037 43 V CA -0.679 61.684 62.300 0.105 0.000 0.900 43 V CB 1.191 33.156 31.823 0.236 0.000 0.983 43 V HN 0.141 8.418 8.190 0.145 0.000 0.459 44 L N 5.945 127.163 121.223 -0.007 0.000 2.342 44 L HA 0.949 5.444 4.340 -0.059 -0.191 0.271 44 L C -0.446 176.411 176.870 -0.022 0.000 1.008 44 L CA -2.017 52.806 54.840 -0.027 0.000 0.818 44 L CB 2.850 44.914 42.059 0.009 0.000 1.296 44 L HN 0.582 8.827 8.230 0.025 0.000 0.427 45 I N -4.434 116.119 120.570 -0.028 0.000 2.603 45 I HA 0.795 5.142 4.170 0.030 -0.159 0.300 45 I C -1.298 174.835 176.117 0.027 0.000 1.017 45 I CA -2.256 59.052 61.300 0.012 0.000 1.098 45 I CB 2.572 40.583 38.000 0.017 0.000 1.279 45 I HN -0.110 8.073 8.210 -0.044 0.000 0.437 46 L N 0.685 121.933 121.223 0.041 0.000 2.331 46 L HA 0.498 4.999 4.340 0.023 -0.147 0.275 46 L C -0.177 176.718 176.870 0.043 0.000 1.022 46 L CA -1.650 53.210 54.840 0.035 0.000 0.812 46 L CB 1.505 43.586 42.059 0.036 0.000 1.257 46 L HN -0.257 8.004 8.230 0.052 0.000 0.435 47 N N 2.817 121.529 118.700 0.021 0.000 2.482 47 N HA -0.139 4.628 4.740 0.044 0.000 0.260 47 N C -1.679 173.847 175.510 0.026 0.000 1.236 47 N CA 0.976 54.038 53.050 0.019 0.000 0.938 47 N CB 1.157 39.623 38.487 -0.035 0.000 1.128 47 N HN -0.086 8.188 8.380 0.003 0.108 0.448 48 D N 0.912 121.335 120.400 0.037 0.000 2.596 48 D HA 0.054 4.692 4.640 -0.004 0.000 0.262 48 D C -1.333 174.936 176.300 -0.052 0.000 1.210 48 D CA -1.118 52.897 54.000 0.026 0.000 0.873 48 D CB 2.669 43.556 40.800 0.145 0.000 1.408 48 D HN -0.215 8.186 8.370 0.051 0.000 0.441 49 D N -2.284 117.963 120.400 -0.255 0.000 2.325 49 D HA 0.092 4.625 4.640 -0.178 0.000 0.225 49 D C -0.883 175.172 176.300 -0.408 0.000 1.096 49 D CA 0.729 54.516 54.000 -0.356 0.000 0.844 49 D CB -0.056 40.465 40.800 -0.464 0.000 0.925 49 D HN 0.364 8.520 8.370 -0.356 0.000 0.513 50 Y N -2.243 118.081 120.300 0.041 0.000 2.609 50 Y HA 0.184 4.757 4.550 0.039 0.000 0.281 50 Y C 0.585 176.496 175.900 0.017 0.000 1.132 50 Y CA 0.528 58.652 58.100 0.040 0.000 1.264 50 Y CB 1.406 39.898 38.460 0.053 0.000 1.325 50 Y HN -0.039 8.541 8.280 0.007 -0.296 0.514 51 T N 4.927 119.578 114.554 0.161 0.000 2.853 51 T HA 0.034 4.264 4.350 -0.199 0.000 0.298 51 T C -2.031 172.636 174.700 -0.055 0.000 0.978 51 T CA 0.191 62.272 62.100 -0.031 0.000 1.152 51 T CB -0.033 68.871 68.868 0.060 0.000 0.914 51 T HN -0.374 8.347 8.240 0.193 -0.365 0.539 52 P HA 0.060 4.473 4.420 -0.012 0.000 0.268 52 P C 0.285 177.599 177.300 0.025 0.000 1.205 52 P CA -0.591 62.483 63.100 -0.043 0.000 0.771 52 P CB 0.815 32.490 31.700 -0.041 0.000 0.858 53 A N 4.459 127.291 122.820 0.019 0.000 1.948 53 A HA -0.406 3.932 4.320 0.030 0.000 0.220 53 A C 2.293 179.905 177.584 0.047 0.000 1.177 53 A CA 3.226 55.274 52.037 0.019 0.000 0.636 53 A CB -0.429 18.549 19.000 -0.038 0.000 0.815 53 A HN 0.621 8.772 8.150 0.002 0.000 0.449 54 E N -2.353 117.882 120.200 0.058 0.000 2.204 54 E HA -0.236 4.149 4.350 0.059 0.000 0.194 54 E C 1.977 178.657 176.600 0.133 0.000 0.989 54 E CA 2.962 59.409 56.400 0.078 0.000 0.824 54 E CB -0.585 29.158 29.700 0.072 0.000 0.756 54 E HN 0.504 8.880 8.360 0.049 0.013 0.477 55 F N 0.920 120.873 119.950 0.005 0.000 2.206 55 F HA -0.215 4.375 4.527 0.104 0.000 0.298 55 F C 0.924 176.805 175.800 0.134 0.000 1.090 55 F CA 3.147 61.178 58.000 0.051 0.000 1.323 55 F CB 0.480 39.419 39.000 -0.102 0.000 1.028 55 F HN -0.569 7.747 8.300 0.221 0.117 0.492 56 V N -0.042 119.921 119.914 0.081 0.000 2.343 56 V HA -0.641 3.475 4.120 -0.007 0.000 0.247 56 V C 1.655 177.738 176.094 -0.018 0.000 1.051 56 V CA 4.918 67.231 62.300 0.021 0.000 1.036 56 V CB -0.213 31.656 31.823 0.076 0.000 0.654 56 V HN -0.659 7.622 8.190 0.152 0.000 0.451 57 V N -0.094 119.827 119.914 0.013 0.000 2.287 57 V HA -0.571 3.554 4.120 0.009 0.000 0.248 57 V C 1.481 177.572 176.094 -0.004 0.000 1.053 57 V CA 4.566 66.874 62.300 0.014 0.000 1.027 57 V CB -0.221 31.620 31.823 0.030 0.000 0.646 57 V HN -0.476 7.734 8.190 0.033 0.000 0.447 58 Y N 0.820 121.034 120.300 -0.144 0.000 2.128 58 Y HA -0.367 4.102 4.550 -0.135 0.000 0.284 58 Y C 1.828 177.600 175.900 -0.214 0.000 1.154 58 Y CA 3.038 61.021 58.100 -0.195 0.000 1.149 58 Y CB -0.310 37.999 38.460 -0.252 0.000 0.976 58 Y HN -0.588 7.750 8.280 0.097 0.000 0.505 59 V N -0.868 118.778 119.914 -0.447 0.000 2.287 59 V HA -0.647 3.299 4.120 -0.290 0.000 0.248 59 V C 1.947 178.053 176.094 0.019 0.000 1.053 59 V CA 4.702 66.856 62.300 -0.243 0.000 1.027 59 V CB -0.209 31.556 31.823 -0.097 0.000 0.646 59 V HN -0.182 7.783 8.190 -0.375 0.000 0.447 60 L N -1.757 119.498 121.223 0.054 0.000 2.056 60 L HA -0.434 4.175 4.340 0.448 0.000 0.207 60 L C 2.370 179.292 176.870 0.087 0.000 1.078 60 L CA 3.276 58.227 54.840 0.185 0.000 0.749 60 L CB -0.457 41.644 42.059 0.070 0.000 0.901 60 L HN -0.471 7.752 8.230 -0.010 0.000 0.433 61 E N -0.639 119.522 120.200 -0.065 0.000 2.051 61 E HA -0.336 4.189 4.350 -0.051 -0.206 0.192 61 E C 2.407 178.871 176.600 -0.226 0.000 0.991 61 E CA 2.960 59.295 56.400 -0.110 0.000 0.799 61 E CB -0.136 29.500 29.700 -0.108 0.000 0.748 61 E HN -0.289 8.017 8.360 -0.091 0.000 0.449 62 R N -1.461 118.753 120.500 -0.478 0.000 2.062 62 R HA -0.193 3.825 4.340 -0.538 0.000 0.226 62 R C 2.181 178.038 176.300 -0.738 0.000 1.125 62 R CA 2.905 58.564 56.100 -0.735 0.000 0.966 62 R CB 0.227 29.742 30.300 -1.307 0.000 0.861 62 R HN -0.239 7.687 8.270 -0.573 0.000 0.433 63 F N -5.960 113.740 119.950 -0.417 0.000 2.698 63 F HA -0.003 4.211 4.527 -0.522 0.000 0.295 63 F C -0.332 174.941 175.800 -0.879 0.000 1.124 63 F CA 1.910 59.516 58.000 -0.656 0.000 1.426 63 F CB 1.405 39.918 39.000 -0.813 0.000 1.120 63 F HN -0.213 7.835 8.300 -0.420 0.000 0.583 64 F N -4.588 115.390 119.950 0.047 0.000 2.781 64 F HA 0.462 5.077 4.527 0.146 0.000 0.322 64 F C -0.967 174.859 175.800 0.043 0.000 1.108 64 F CA -1.062 56.992 58.000 0.091 0.000 1.179 64 F CB 1.078 40.145 39.000 0.111 0.000 1.072 64 F HN -0.827 7.486 8.300 0.022 0.000 0.545 65 N N -2.801 115.940 118.700 0.069 0.000 2.721 65 N HA -0.442 4.406 4.740 -0.028 -0.125 0.249 65 N C -1.104 174.434 175.510 0.046 0.000 1.072 65 N CA 1.297 54.363 53.050 0.025 0.000 0.710 65 N CB -1.281 37.227 38.487 0.035 0.000 0.993 65 N HN -0.446 7.923 8.380 -0.018 0.000 0.547 66 K N -1.770 118.666 120.400 0.059 0.000 2.218 66 K HA 0.194 4.537 4.320 0.039 0.000 0.276 66 K C 0.700 177.306 176.600 0.010 0.000 1.022 66 K CA -1.567 54.744 56.287 0.040 0.000 0.946 66 K CB 0.639 33.167 32.500 0.048 0.000 1.000 66 K HN -0.695 7.581 8.250 0.075 0.019 0.468 67 S N 3.686 119.389 115.700 0.006 0.000 2.580 67 S HA -0.084 4.384 4.470 -0.003 0.000 0.266 67 S C 1.152 175.752 174.600 0.000 0.000 1.354 67 S CA 0.129 58.329 58.200 -0.000 0.000 1.008 67 S CB 1.194 64.394 63.200 -0.000 0.000 0.898 67 S HN 0.311 8.626 8.310 0.008 0.000 0.555 68 R N 2.952 123.452 120.500 0.000 0.000 2.096 68 R HA -0.351 4.176 4.340 0.004 -0.185 0.240 68 R C 2.513 178.815 176.300 0.003 0.000 1.139 68 R CA 4.034 60.136 56.100 0.003 0.000 0.952 68 R CB -0.229 30.074 30.300 0.005 0.000 0.854 68 R HN 0.597 8.867 8.270 -0.001 0.000 0.436 69 E N -2.242 117.959 120.200 0.002 0.000 2.077 69 E HA -0.287 4.064 4.350 0.002 0.000 0.193 69 E C 2.024 178.624 176.600 0.000 0.000 0.989 69 E CA 3.319 59.719 56.400 0.001 0.000 0.800 69 E CB -0.596 29.103 29.700 -0.001 0.000 0.746 69 E HN 0.182 8.543 8.360 0.001 0.000 0.452 70 D N -0.321 120.078 120.400 -0.002 0.000 2.117 70 D HA -0.222 4.413 4.640 -0.009 0.000 0.198 70 D C 1.988 178.287 176.300 -0.002 0.000 0.982 70 D CA 2.814 56.811 54.000 -0.005 0.000 0.828 70 D CB -0.138 40.659 40.800 -0.005 0.000 0.967 70 D HN -0.672 7.697 8.370 -0.001 0.000 0.464 71 A N -0.776 122.046 122.820 0.004 0.000 1.902 71 A HA -0.356 3.969 4.320 0.007 0.000 0.217 71 A C 2.145 179.734 177.584 0.009 0.000 1.181 71 A CA 3.447 55.488 52.037 0.007 0.000 0.623 71 A CB -0.488 18.517 19.000 0.008 0.000 0.818 71 A HN 0.119 8.272 8.150 0.004 0.000 0.443 72 T N 1.425 115.984 114.554 0.009 0.000 2.746 72 T HA -0.434 3.922 4.350 0.010 0.000 0.267 72 T C 1.709 176.419 174.700 0.016 0.000 1.039 72 T CA 5.857 67.963 62.100 0.010 0.000 1.142 72 T CB -0.448 68.424 68.868 0.006 0.000 0.866 72 T HN -0.267 7.978 8.240 0.007 0.000 0.444 73 R N 1.613 122.121 120.500 0.013 0.000 2.083 73 R HA -0.341 4.015 4.340 0.027 0.000 0.237 73 R C 2.275 178.600 176.300 0.041 0.000 1.137 73 R CA 3.574 59.686 56.100 0.020 0.000 0.951 73 R CB -0.193 30.107 30.300 -0.000 0.000 0.851 73 R HN -0.364 7.911 8.270 0.007 0.000 0.434 74 I N -0.729 119.855 120.570 0.023 0.000 2.286 74 I HA -0.470 3.728 4.170 0.047 0.000 0.245 74 I C 1.567 177.731 176.117 0.078 0.000 1.104 74 I CA 4.004 65.326 61.300 0.036 0.000 1.397 74 I CB 0.047 38.037 38.000 -0.017 0.000 1.072 74 I HN -0.252 7.962 8.210 0.008 0.000 0.417 75 M N 1.382 121.013 119.600 0.051 0.000 2.080 75 M HA -0.495 4.021 4.480 0.060 0.000 0.260 75 M C 1.588 177.936 176.300 0.081 0.000 1.068 75 M CA 2.969 58.303 55.300 0.056 0.000 1.109 75 M CB -0.411 32.208 32.600 0.032 0.000 1.342 75 M HN -0.303 8.008 8.290 0.034 0.000 0.405 76 L N -3.079 118.189 121.223 0.074 0.000 2.093 76 L HA -0.470 3.914 4.340 0.074 0.000 0.208 76 L C 1.996 178.941 176.870 0.126 0.000 1.085 76 L CA 2.992 57.883 54.840 0.086 0.000 0.755 76 L CB -0.696 41.398 42.059 0.057 0.000 0.904 76 L HN -0.091 8.176 8.230 0.061 0.000 0.435 77 H N 0.079 119.171 119.070 0.036 0.000 2.353 77 H HA -0.319 4.253 4.556 0.026 0.000 0.300 77 H C 2.224 177.570 175.328 0.030 0.000 1.090 77 H CA 4.191 60.254 56.048 0.025 0.000 1.327 77 H CB 0.149 29.913 29.762 0.003 0.000 1.383 77 H HN -0.495 7.915 8.280 0.216 0.000 0.508 78 V N -0.585 119.363 119.914 0.056 0.000 2.427 78 V HA -0.475 3.753 4.120 -0.058 -0.143 0.248 78 V C 1.984 178.072 176.094 -0.010 0.000 1.051 78 V CA 3.994 66.295 62.300 0.001 0.000 1.048 78 V CB -0.200 31.659 31.823 0.060 0.000 0.666 78 V HN -0.190 8.082 8.190 0.136 0.000 0.456 79 H N -0.103 118.939 119.070 -0.047 0.000 2.353 79 H HA -0.211 4.512 4.556 -0.038 -0.190 0.300 79 H C 1.580 176.865 175.328 -0.071 0.000 1.090 79 H CA 2.866 58.888 56.048 -0.045 0.000 1.327 79 H CB 0.325 30.073 29.762 -0.024 0.000 1.383 79 H HN -0.453 7.932 8.280 0.176 0.000 0.508 80 Q N -2.904 116.858 119.800 -0.064 0.000 2.212 80 Q HA -0.112 4.139 4.340 -0.149 0.000 0.199 80 Q C 1.214 177.101 176.000 -0.188 0.000 0.950 80 Q CA 1.959 57.687 55.803 -0.125 0.000 0.863 80 Q CB 0.866 29.576 28.738 -0.048 0.000 0.944 80 Q HN -0.396 7.874 8.270 -0.001 0.000 0.465 81 N N -4.689 113.854 118.700 -0.262 0.000 2.210 81 N HA 0.097 4.720 4.740 -0.196 0.000 0.203 81 N C 0.304 175.704 175.510 -0.183 0.000 1.175 81 N CA 0.383 53.274 53.050 -0.265 0.000 0.894 81 N CB 2.137 40.339 38.487 -0.475 0.000 1.041 81 N HN -0.293 7.911 8.380 -0.294 0.000 0.506 82 G N 0.342 109.048 108.800 -0.157 0.000 2.232 82 G HA2 -0.364 3.542 3.960 -0.091 0.000 0.226 82 G HA3 -0.364 3.547 3.960 -0.082 0.000 0.226 82 G C -1.983 172.887 174.900 -0.050 0.000 0.996 82 G CA 0.367 45.412 45.100 -0.093 0.000 0.626 82 G HN 0.163 8.350 8.290 -0.171 0.000 0.509 83 V N -0.426 119.459 119.914 -0.048 0.000 3.225 83 V HA 0.811 5.145 4.120 0.015 -0.205 0.293 83 V C -2.216 173.924 176.094 0.077 0.000 1.405 83 V CA -2.100 60.206 62.300 0.010 0.000 1.038 83 V CB 2.709 34.541 31.823 0.015 0.000 1.123 83 V HN -0.597 7.481 8.190 -0.095 0.055 0.447 84 G N 3.463 112.317 108.800 0.090 0.000 2.632 84 G HA2 0.403 4.482 3.960 0.197 0.000 0.292 84 G HA3 0.403 4.483 3.960 0.199 0.000 0.292 84 G C -2.998 171.904 174.900 0.003 0.000 1.465 84 G CA -0.060 45.123 45.100 0.138 0.000 0.824 84 G HN -0.351 7.968 8.290 0.048 0.000 0.509 85 V N 0.186 120.073 119.914 -0.044 0.000 2.432 85 V HA 0.109 4.311 4.120 -0.092 -0.137 0.275 85 V C -0.567 175.422 176.094 -0.175 0.000 1.043 85 V CA -0.081 62.159 62.300 -0.100 0.000 0.925 85 V CB 0.699 32.468 31.823 -0.090 0.000 0.985 85 V HN 0.334 8.495 8.190 -0.048 0.000 0.466 86 C N 6.154 125.278 119.300 -0.294 0.000 2.527 86 C HA 0.112 4.291 4.460 -0.468 0.000 0.280 86 C C -0.361 174.423 174.990 -0.342 0.000 1.353 86 C CA 0.532 59.206 59.018 -0.573 0.000 1.749 86 C CB 1.581 28.459 27.740 -1.436 0.000 2.088 86 C HN 0.644 8.710 8.230 -0.273 0.000 0.508 87 G N -3.788 104.931 108.800 -0.135 0.000 2.328 87 G HA2 0.019 3.892 3.960 -0.145 0.000 0.295 87 G HA3 0.019 4.039 3.960 0.101 0.000 0.295 87 G C -3.386 171.386 174.900 -0.213 0.000 1.413 87 G CA 0.062 45.114 45.100 -0.081 0.000 0.817 87 G HN -0.975 7.236 8.290 -0.131 0.000 0.546 88 V N 0.166 119.715 119.914 -0.608 0.000 2.577 88 V HA 0.745 4.960 4.120 -0.153 -0.186 0.303 88 V C -1.073 174.614 176.094 -0.678 0.000 1.042 88 V CA -1.431 60.629 62.300 -0.400 0.000 0.872 88 V CB 2.735 34.432 31.823 -0.211 0.000 0.998 88 V HN 0.245 7.967 8.190 -0.781 0.000 0.423 89 Y N 4.307 124.677 120.300 0.117 0.000 2.655 89 Y HA 0.347 4.954 4.550 0.096 0.000 0.336 89 Y C -1.071 174.923 175.900 0.157 0.000 1.154 89 Y CA -1.627 56.542 58.100 0.115 0.000 1.055 89 Y CB 4.182 42.702 38.460 0.100 0.000 1.295 89 Y HN 0.581 8.961 8.280 0.167 0.000 0.465 90 T N -1.531 113.207 114.554 0.307 0.000 2.795 90 T HA -0.136 4.395 4.350 0.301 0.000 0.314 90 T C 0.519 175.374 174.700 0.259 0.000 1.069 90 T CA -0.178 62.085 62.100 0.272 0.000 1.071 90 T CB 1.160 70.143 68.868 0.191 0.000 0.988 90 T HN 0.169 8.584 8.240 0.292 0.000 0.543 91 Y N 4.000 124.348 120.300 0.079 0.000 2.081 91 Y HA -0.504 3.828 4.550 -0.363 0.000 0.280 91 Y C 1.546 177.371 175.900 -0.124 0.000 1.163 91 Y CA 5.132 63.111 58.100 -0.202 0.000 1.135 91 Y CB -0.162 38.082 38.460 -0.360 0.000 0.970 91 Y HN 0.648 9.142 8.280 0.357 0.000 0.498 92 E N -3.031 117.221 120.200 0.088 0.000 2.150 92 E HA -0.244 4.277 4.350 -0.020 -0.184 0.193 92 E C 2.410 178.970 176.600 -0.067 0.000 0.985 92 E CA 3.305 59.711 56.400 0.010 0.000 0.814 92 E CB -0.759 28.980 29.700 0.064 0.000 0.752 92 E HN 0.466 8.929 8.360 0.172 0.000 0.466 93 V N 0.456 120.353 119.914 -0.029 0.000 2.379 93 V HA -0.430 3.623 4.120 -0.111 0.000 0.245 93 V C 1.469 177.452 176.094 -0.184 0.000 1.044 93 V CA 3.936 66.183 62.300 -0.089 0.000 1.036 93 V CB -0.159 31.656 31.823 -0.014 0.000 0.664 93 V HN -0.723 7.486 8.190 0.030 0.000 0.453 94 A N 0.239 123.011 122.820 -0.082 0.000 1.892 94 A HA -0.462 3.841 4.320 -0.029 0.000 0.218 94 A C 1.753 179.232 177.584 -0.175 0.000 1.188 94 A CA 3.676 55.674 52.037 -0.064 0.000 0.631 94 A CB -0.929 18.092 19.000 0.035 0.000 0.822 94 A HN 0.127 8.282 8.150 0.009 0.000 0.447 95 E N -2.177 117.851 120.200 -0.286 0.000 2.085 95 E HA -0.342 3.855 4.350 -0.255 0.000 0.194 95 E C 2.711 179.209 176.600 -0.171 0.000 0.994 95 E CA 2.935 59.179 56.400 -0.260 0.000 0.801 95 E CB -0.084 29.449 29.700 -0.279 0.000 0.743 95 E HN -0.219 7.929 8.360 -0.354 0.000 0.453 96 T N 2.150 116.604 114.554 -0.166 0.000 2.708 96 T HA -0.364 3.910 4.350 -0.128 0.000 0.266 96 T C 1.750 176.333 174.700 -0.194 0.000 1.037 96 T CA 4.854 66.861 62.100 -0.154 0.000 1.146 96 T CB -0.389 68.393 68.868 -0.143 0.000 0.865 96 T HN -0.408 7.651 8.240 -0.170 0.079 0.435 97 K N 1.728 121.983 120.400 -0.242 0.000 2.057 97 K HA -0.285 3.817 4.320 -0.362 0.000 0.207 97 K C 2.343 178.834 176.600 -0.182 0.000 1.049 97 K CA 3.593 59.706 56.287 -0.289 0.000 0.931 97 K CB -0.200 32.092 32.500 -0.346 0.000 0.714 97 K HN -0.432 7.664 8.250 -0.256 0.000 0.440 98 V N 0.165 120.029 119.914 -0.083 0.000 2.287 98 V HA -0.451 3.679 4.120 0.016 0.000 0.248 98 V C 1.941 177.975 176.094 -0.100 0.000 1.053 98 V CA 3.997 66.270 62.300 -0.044 0.000 1.027 98 V CB -0.137 31.662 31.823 -0.040 0.000 0.646 98 V HN -0.089 8.050 8.190 -0.085 0.000 0.447 99 A N -1.825 120.922 122.820 -0.121 0.000 1.902 99 A HA -0.423 3.846 4.320 -0.086 0.000 0.217 99 A C 2.074 179.556 177.584 -0.170 0.000 1.181 99 A CA 3.325 55.294 52.037 -0.115 0.000 0.623 99 A CB -0.868 18.073 19.000 -0.097 0.000 0.818 99 A HN -0.334 7.742 8.150 -0.124 0.000 0.443 100 Q N -1.337 118.303 119.800 -0.268 0.000 2.124 100 Q HA -0.365 3.807 4.340 -0.280 0.000 0.202 100 Q C 2.800 178.383 176.000 -0.694 0.000 0.977 100 Q CA 3.236 58.776 55.803 -0.437 0.000 0.850 100 Q CB 0.050 28.489 28.738 -0.499 0.000 0.901 100 Q HN -0.334 7.779 8.270 -0.262 0.000 0.429 101 V N 0.686 120.223 119.914 -0.627 0.000 2.343 101 V HA -0.499 3.220 4.120 -0.668 0.000 0.247 101 V C 1.771 177.795 176.094 -0.116 0.000 1.051 101 V CA 4.455 66.497 62.300 -0.429 0.000 1.036 101 V CB -0.205 31.536 31.823 -0.137 0.000 0.654 101 V HN -0.178 7.713 8.190 -0.497 0.000 0.451 102 I N 0.502 121.027 120.570 -0.074 0.000 2.252 102 I HA -0.511 3.689 4.170 0.050 0.000 0.245 102 I C 1.762 177.893 176.117 0.022 0.000 1.102 102 I CA 4.346 65.649 61.300 0.006 0.000 1.385 102 I CB -0.152 37.845 38.000 -0.005 0.000 1.064 102 I HN -0.289 7.858 8.210 -0.104 0.000 0.414 103 D N -0.573 119.817 120.400 -0.018 0.000 2.092 103 D HA -0.397 4.258 4.640 0.025 0.000 0.193 103 D C 2.150 178.516 176.300 0.110 0.000 0.994 103 D CA 3.634 57.647 54.000 0.022 0.000 0.828 103 D CB -0.086 40.710 40.800 -0.006 0.000 0.963 103 D HN -0.237 8.094 8.370 -0.065 0.000 0.450 104 S N -0.074 115.711 115.700 0.143 0.000 2.359 104 S HA -0.447 4.305 4.470 0.471 0.000 0.224 104 S C 2.071 176.992 174.600 0.535 0.000 1.035 104 S CA 3.192 61.636 58.200 0.407 0.000 1.018 104 S CB -0.325 63.148 63.200 0.455 0.000 0.876 104 S HN -0.481 7.839 8.310 0.016 0.000 0.448 105 A N 1.895 124.969 122.820 0.424 0.000 1.865 105 A HA -0.374 4.141 4.320 0.324 0.000 0.217 105 A C 2.075 179.721 177.584 0.102 0.000 1.191 105 A CA 3.176 55.411 52.037 0.330 0.000 0.623 105 A CB -0.644 18.556 19.000 0.335 0.000 0.826 105 A HN 0.110 8.454 8.150 0.325 0.000 0.444 106 R N -2.941 117.610 120.500 0.085 0.000 2.092 106 R HA -0.164 4.161 4.340 -0.025 0.000 0.231 106 R C 3.494 179.772 176.300 -0.037 0.000 1.119 106 R CA 1.692 57.795 56.100 0.004 0.000 0.970 106 R CB -0.612 29.692 30.300 0.007 0.000 0.864 106 R HN -0.221 8.112 8.270 0.104 0.000 0.440 107 R N -2.060 118.449 120.500 0.014 0.000 2.148 107 R HA -0.142 4.148 4.340 -0.082 0.000 0.227 107 R C 1.594 177.778 176.300 -0.194 0.000 1.103 107 R CA 2.542 58.606 56.100 -0.060 0.000 0.983 107 R CB -0.259 30.030 30.300 -0.019 0.000 0.874 107 R HN -0.513 7.805 8.270 0.080 0.000 0.451 108 H N -2.985 115.961 119.070 -0.208 0.000 2.538 108 H HA 0.155 4.521 4.556 -0.317 0.000 0.286 108 H C -1.200 173.623 175.328 -0.841 0.000 1.035 108 H CA -0.039 55.740 56.048 -0.449 0.000 1.169 108 H CB -0.298 29.161 29.762 -0.504 0.000 1.417 108 H HN -0.706 7.534 8.280 0.113 0.108 0.567 109 Q N -5.824 113.714 119.800 -0.437 0.000 2.487 109 Q HA -0.371 3.826 4.340 -0.238 0.000 0.279 109 Q C -1.074 174.662 176.000 -0.439 0.000 1.228 109 Q CA 1.510 57.086 55.803 -0.380 0.000 0.873 109 Q CB -2.892 25.663 28.738 -0.305 0.000 1.260 109 Q HN -0.390 7.521 8.270 -0.280 0.191 0.471 110 H N -1.176 117.811 119.070 -0.138 0.000 2.572 110 H HA 0.485 4.989 4.556 -0.087 0.000 0.359 110 H C -1.611 173.693 175.328 -0.041 0.000 1.134 110 H CA -2.592 53.385 56.048 -0.119 0.000 1.187 110 H CB 2.184 31.799 29.762 -0.246 0.000 1.597 110 H HN -0.311 7.781 8.280 -0.314 0.000 0.524 111 P HA 0.042 4.491 4.420 0.048 0.000 0.257 111 P C -0.598 176.781 177.300 0.132 0.000 1.281 111 P CA -0.241 62.910 63.100 0.084 0.000 0.826 111 P CB 0.401 32.122 31.700 0.035 0.000 1.237 112 L N 1.916 123.249 121.223 0.183 0.000 2.720 112 L HA -0.267 4.348 4.340 0.174 -0.170 0.289 112 L C -1.036 175.918 176.870 0.140 0.000 1.232 112 L CA 0.993 55.945 54.840 0.187 0.000 0.915 112 L CB -0.069 42.155 42.059 0.275 0.000 1.184 112 L HN -0.771 7.517 8.230 0.213 0.070 0.491 113 Q N 7.378 127.246 119.800 0.113 0.000 2.257 113 Q HA 0.222 4.607 4.340 0.076 0.000 0.255 113 Q C -1.790 174.255 176.000 0.075 0.000 0.920 113 Q CA -0.236 55.617 55.803 0.082 0.000 0.927 113 Q CB 1.771 30.550 28.738 0.069 0.000 1.229 113 Q HN 0.528 8.866 8.270 0.113 0.000 0.433 114 C N 4.253 123.591 119.300 0.063 0.000 2.482 114 C HA 0.986 5.667 4.460 0.055 -0.188 0.317 114 C C -1.038 173.977 174.990 0.042 0.000 1.197 114 C CA -1.679 57.374 59.018 0.058 0.000 1.432 114 C CB 2.358 30.142 27.740 0.073 0.000 2.062 114 C HN 0.467 8.731 8.230 0.057 0.000 0.471 115 T N 7.324 121.902 114.554 0.040 0.000 2.681 115 T HA 0.452 4.817 4.350 0.026 0.000 0.296 115 T C -2.288 172.440 174.700 0.046 0.000 1.157 115 T CA -1.123 60.998 62.100 0.036 0.000 1.025 115 T CB 1.481 70.372 68.868 0.038 0.000 1.441 115 T HN 0.682 8.946 8.240 0.040 0.000 0.504 116 M N -1.988 117.645 119.600 0.055 0.000 2.531 116 M HA 0.905 5.613 4.480 0.099 -0.168 0.286 116 M C -1.824 174.563 176.300 0.145 0.000 1.232 116 M CA -1.016 54.341 55.300 0.096 0.000 0.877 116 M CB 4.602 37.241 32.600 0.066 0.000 1.726 116 M HN 0.049 8.370 8.290 0.052 0.000 0.463 117 E N 0.158 120.468 120.200 0.184 0.000 2.383 117 E HA 0.447 4.909 4.350 0.188 0.000 0.275 117 E C -1.613 175.052 176.600 0.109 0.000 0.918 117 E CA -2.019 54.476 56.400 0.158 0.000 0.764 117 E CB 4.891 34.632 29.700 0.067 0.000 1.252 117 E HN 0.384 8.852 8.360 0.180 0.000 0.449 118 K N 1.774 122.143 120.400 -0.052 0.000 2.489 118 K HA -0.269 3.364 4.320 -1.145 0.000 0.278 118 K C -0.214 176.227 176.600 -0.265 0.000 1.000 118 K CA 1.419 57.413 56.287 -0.488 0.000 1.012 118 K CB 0.067 32.361 32.500 -0.345 0.000 0.903 118 K HN 0.367 8.643 8.250 0.043 0.000 0.485 119 D N 0.000 120.222 120.400 -0.297 0.000 6.856 119 D HA 0.000 4.577 4.640 -0.105 0.000 0.175 119 D CA 0.000 53.911 54.000 -0.148 0.000 0.868 119 D CB 0.000 40.733 40.800 -0.112 0.000 0.688 119 D HN 0.000 8.114 8.370 -0.427 0.000 0.683