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 3dnj_1_A DATA FIRST_RESID 40 DATA SEQUENCE LYRVLILNDD YTPMEFVVYV 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 4.495 4.340 0.258 0.000 0.249 40 L C 0.000 176.761 176.870 -0.182 0.000 1.165 40 L CA 0.000 54.875 54.840 0.058 0.000 0.813 40 L CB 0.000 42.076 42.059 0.028 0.000 0.961 41 Y N -1.197 119.160 120.300 0.095 0.000 2.391 41 Y HA 0.531 5.262 4.550 0.086 -0.129 0.341 41 Y C -1.125 174.818 175.900 0.072 0.000 0.965 41 Y CA -1.204 56.954 58.100 0.097 0.000 1.067 41 Y CB 3.944 42.478 38.460 0.124 0.000 1.199 41 Y HN 0.632 9.109 8.280 0.329 0.000 0.450 42 R N 1.596 122.169 120.500 0.121 0.000 2.349 42 R HA 0.630 5.189 4.340 0.061 -0.182 0.299 42 R C -1.150 175.224 176.300 0.124 0.000 1.027 42 R CA -1.630 54.516 56.100 0.077 0.000 0.958 42 R CB 1.783 32.082 30.300 -0.001 0.000 1.047 42 R HN 0.601 8.914 8.270 0.072 0.000 0.468 43 V N 3.910 123.902 119.914 0.130 0.000 2.407 43 V HA 0.378 4.713 4.120 0.109 -0.149 0.278 43 V C -1.408 174.670 176.094 -0.027 0.000 1.037 43 V CA -0.599 61.764 62.300 0.103 0.000 0.900 43 V CB 1.133 33.099 31.823 0.238 0.000 0.983 43 V HN 0.147 8.420 8.190 0.137 0.000 0.459 44 L N 6.213 127.430 121.223 -0.010 0.000 2.346 44 L HA 0.970 5.480 4.340 -0.061 -0.206 0.274 44 L C -0.468 176.388 176.870 -0.023 0.000 1.007 44 L CA -1.979 52.843 54.840 -0.029 0.000 0.818 44 L CB 2.839 44.903 42.059 0.008 0.000 1.284 44 L HN 0.519 8.763 8.230 0.023 0.000 0.424 45 I N -4.031 116.520 120.570 -0.032 0.000 2.562 45 I HA 0.770 5.109 4.170 0.029 -0.151 0.301 45 I C -1.402 174.734 176.117 0.032 0.000 1.003 45 I CA -2.254 59.053 61.300 0.011 0.000 1.127 45 I CB 2.526 40.534 38.000 0.013 0.000 1.304 45 I HN -0.104 8.075 8.210 -0.051 0.000 0.446 46 L N 0.610 121.863 121.223 0.049 0.000 2.331 46 L HA 0.496 5.010 4.340 0.039 -0.150 0.275 46 L C -0.161 176.743 176.870 0.057 0.000 1.022 46 L CA -1.627 53.241 54.840 0.047 0.000 0.812 46 L CB 1.858 43.945 42.059 0.047 0.000 1.257 46 L HN -0.274 7.991 8.230 0.059 0.000 0.435 47 N N 2.833 121.557 118.700 0.040 0.000 2.482 47 N HA -0.126 4.652 4.740 0.063 0.000 0.260 47 N C -1.648 173.889 175.510 0.045 0.000 1.236 47 N CA 0.987 54.061 53.050 0.040 0.000 0.938 47 N CB 1.127 39.611 38.487 -0.006 0.000 1.128 47 N HN -0.033 8.256 8.380 0.026 0.106 0.448 48 D N 0.868 121.301 120.400 0.055 0.000 2.643 48 D HA 0.046 4.693 4.640 0.013 0.000 0.283 48 D C -1.338 174.943 176.300 -0.031 0.000 1.242 48 D CA -0.979 53.047 54.000 0.043 0.000 0.863 48 D CB 2.504 43.398 40.800 0.156 0.000 1.382 48 D HN -0.232 8.179 8.370 0.068 0.000 0.444 49 D N -2.544 117.722 120.400 -0.223 0.000 2.340 49 D HA 0.099 4.638 4.640 -0.169 0.000 0.217 49 D C -0.881 175.198 176.300 -0.369 0.000 1.081 49 D CA 0.771 54.566 54.000 -0.342 0.000 0.842 49 D CB 0.090 40.596 40.800 -0.489 0.000 0.934 49 D HN 0.336 8.517 8.370 -0.315 0.000 0.511 50 Y N -2.061 118.264 120.300 0.042 0.000 2.664 50 Y HA 0.221 4.794 4.550 0.038 0.000 0.278 50 Y C 0.552 176.461 175.900 0.015 0.000 1.130 50 Y CA 0.462 58.585 58.100 0.039 0.000 1.260 50 Y CB 1.628 40.119 38.460 0.051 0.000 1.369 50 Y HN 0.009 8.629 8.280 0.054 -0.307 0.499 51 T N 5.248 119.897 114.554 0.158 0.000 2.834 51 T HA 0.056 4.290 4.350 -0.194 0.000 0.298 51 T C -2.186 172.478 174.700 -0.059 0.000 0.966 51 T CA -0.371 61.710 62.100 -0.032 0.000 1.141 51 T CB 0.188 69.091 68.868 0.058 0.000 0.905 51 T HN -0.339 8.393 8.240 0.190 -0.378 0.535 52 P HA 0.022 4.429 4.420 -0.021 0.000 0.268 52 P C 0.109 177.418 177.300 0.016 0.000 1.205 52 P CA -0.255 62.814 63.100 -0.051 0.000 0.771 52 P CB 0.689 32.358 31.700 -0.051 0.000 0.858 53 M N 4.152 123.754 119.600 0.004 0.000 2.106 53 M HA -0.522 3.962 4.480 0.008 0.000 0.259 53 M C 1.548 177.868 176.300 0.034 0.000 1.068 53 M CA 4.957 60.257 55.300 -0.001 0.000 1.100 53 M CB -0.349 32.212 32.600 -0.064 0.000 1.351 53 M HN 0.397 8.678 8.290 -0.014 0.000 0.404 54 E N -2.623 117.604 120.200 0.046 0.000 2.150 54 E HA -0.236 4.143 4.350 0.049 0.000 0.193 54 E C 2.428 179.099 176.600 0.119 0.000 0.985 54 E CA 2.750 59.191 56.400 0.067 0.000 0.814 54 E CB -0.948 28.789 29.700 0.063 0.000 0.752 54 E HN 0.390 8.765 8.360 0.037 0.007 0.466 55 F N 1.438 121.385 119.950 -0.004 0.000 2.206 55 F HA -0.231 4.352 4.527 0.093 0.000 0.298 55 F C 1.281 177.161 175.800 0.132 0.000 1.090 55 F CA 3.133 61.158 58.000 0.043 0.000 1.323 55 F CB 0.288 39.218 39.000 -0.117 0.000 1.028 55 F HN -0.684 7.652 8.300 0.214 0.093 0.492 56 V N -0.199 119.762 119.914 0.079 0.000 2.343 56 V HA -0.628 3.489 4.120 -0.005 0.000 0.247 56 V C 1.637 177.719 176.094 -0.021 0.000 1.051 56 V CA 4.849 67.162 62.300 0.022 0.000 1.036 56 V CB -0.214 31.656 31.823 0.078 0.000 0.654 56 V HN -0.640 7.639 8.190 0.149 0.000 0.451 57 V N 0.193 120.111 119.914 0.007 0.000 2.287 57 V HA -0.578 3.544 4.120 0.003 0.000 0.248 57 V C 1.447 177.533 176.094 -0.014 0.000 1.053 57 V CA 4.634 66.938 62.300 0.007 0.000 1.027 57 V CB -0.216 31.620 31.823 0.022 0.000 0.646 57 V HN -0.469 7.736 8.190 0.026 0.000 0.447 58 Y N 0.760 120.967 120.300 -0.155 0.000 2.114 58 Y HA -0.362 4.099 4.550 -0.148 0.000 0.282 58 Y C 1.866 177.629 175.900 -0.228 0.000 1.165 58 Y CA 3.063 61.038 58.100 -0.210 0.000 1.148 58 Y CB -0.292 38.003 38.460 -0.274 0.000 0.972 58 Y HN -0.504 7.827 8.280 0.085 0.000 0.504 59 V N -0.919 118.736 119.914 -0.432 0.000 2.287 59 V HA -0.635 3.299 4.120 -0.310 0.000 0.248 59 V C 1.923 178.035 176.094 0.029 0.000 1.053 59 V CA 4.645 66.807 62.300 -0.231 0.000 1.027 59 V CB -0.182 31.601 31.823 -0.067 0.000 0.646 59 V HN -0.229 7.749 8.190 -0.353 0.000 0.447 60 L N -1.601 119.660 121.223 0.063 0.000 2.046 60 L HA -0.453 4.158 4.340 0.453 0.000 0.208 60 L C 2.333 179.253 176.870 0.083 0.000 1.077 60 L CA 3.332 58.284 54.840 0.187 0.000 0.747 60 L CB -0.503 41.597 42.059 0.068 0.000 0.896 60 L HN -0.478 7.752 8.230 -0.001 0.000 0.432 61 E N -0.716 119.441 120.200 -0.072 0.000 2.051 61 E HA -0.309 4.216 4.350 -0.057 -0.209 0.192 61 E C 2.502 178.961 176.600 -0.235 0.000 0.991 61 E CA 2.831 59.160 56.400 -0.119 0.000 0.799 61 E CB -0.095 29.532 29.700 -0.120 0.000 0.748 61 E HN -0.256 8.044 8.360 -0.101 0.000 0.449 62 R N -1.464 118.740 120.500 -0.492 0.000 2.062 62 R HA -0.144 3.861 4.340 -0.558 0.000 0.226 62 R C 2.146 177.993 176.300 -0.755 0.000 1.125 62 R CA 2.253 57.898 56.100 -0.758 0.000 0.966 62 R CB -0.029 29.451 30.300 -1.365 0.000 0.861 62 R HN -0.301 7.616 8.270 -0.588 0.000 0.433 63 F N -6.075 113.628 119.950 -0.412 0.000 2.698 63 F HA -0.018 4.197 4.527 -0.519 0.000 0.295 63 F C -0.231 175.043 175.800 -0.877 0.000 1.124 63 F CA 2.046 59.656 58.000 -0.650 0.000 1.426 63 F CB 1.192 39.711 39.000 -0.803 0.000 1.120 63 F HN -0.232 7.805 8.300 -0.437 0.000 0.583 64 F N -4.306 115.673 119.950 0.048 0.000 2.729 64 F HA 0.455 5.067 4.527 0.142 0.000 0.315 64 F C -1.182 174.643 175.800 0.043 0.000 1.102 64 F CA -1.173 56.880 58.000 0.089 0.000 1.204 64 F CB 1.078 40.142 39.000 0.107 0.000 1.052 64 F HN -0.845 7.462 8.300 0.011 0.000 0.551 65 N N -3.465 115.275 118.700 0.067 0.000 2.725 65 N HA -0.428 4.403 4.740 -0.024 -0.104 0.249 65 N C -1.141 174.397 175.510 0.047 0.000 1.103 65 N CA 1.298 54.365 53.050 0.028 0.000 0.707 65 N CB -1.222 37.287 38.487 0.037 0.000 1.043 65 N HN -0.501 7.868 8.380 -0.019 0.000 0.553 66 K N -2.080 118.354 120.400 0.058 0.000 2.174 66 K HA 0.215 4.558 4.320 0.038 0.000 0.275 66 K C 0.336 176.941 176.600 0.008 0.000 1.015 66 K CA -1.762 54.548 56.287 0.039 0.000 0.933 66 K CB 0.574 33.102 32.500 0.047 0.000 1.025 66 K HN -0.789 7.485 8.250 0.072 0.019 0.463 67 S N 3.729 119.431 115.700 0.005 0.000 2.580 67 S HA -0.016 4.451 4.470 -0.005 0.000 0.266 67 S C 0.827 175.426 174.600 -0.002 0.000 1.354 67 S CA -0.321 57.878 58.200 -0.002 0.000 1.008 67 S CB 1.204 64.404 63.200 -0.001 0.000 0.898 67 S HN 0.652 8.967 8.310 0.007 0.000 0.555 68 R N 2.674 123.172 120.500 -0.002 0.000 2.096 68 R HA -0.366 4.143 4.340 0.001 -0.169 0.240 68 R C 2.521 178.822 176.300 0.002 0.000 1.139 68 R CA 3.917 60.018 56.100 0.001 0.000 0.952 68 R CB -0.257 30.045 30.300 0.003 0.000 0.854 68 R HN 0.678 8.946 8.270 -0.003 0.000 0.436 69 E N -2.406 117.795 120.200 0.001 0.000 2.072 69 E HA -0.279 4.072 4.350 0.002 0.000 0.191 69 E C 2.236 178.836 176.600 0.001 0.000 0.985 69 E CA 3.303 59.704 56.400 0.001 0.000 0.801 69 E CB -0.497 29.203 29.700 0.000 0.000 0.750 69 E HN 0.290 8.650 8.360 0.000 0.000 0.452 70 D N -0.343 120.057 120.400 -0.001 0.000 2.144 70 D HA -0.224 4.412 4.640 -0.007 0.000 0.200 70 D C 2.213 178.512 176.300 -0.002 0.000 0.978 70 D CA 3.021 57.019 54.000 -0.004 0.000 0.833 70 D CB -0.393 40.404 40.800 -0.005 0.000 0.961 70 D HN -0.570 7.800 8.370 -0.001 0.000 0.470 71 A N 0.139 122.961 122.820 0.003 0.000 1.902 71 A HA -0.361 3.961 4.320 0.005 0.000 0.217 71 A C 1.866 179.454 177.584 0.007 0.000 1.181 71 A CA 3.467 55.507 52.037 0.005 0.000 0.623 71 A CB -0.542 18.461 19.000 0.004 0.000 0.818 71 A HN 0.258 8.410 8.150 0.003 0.000 0.443 72 T N 1.475 116.033 114.554 0.007 0.000 2.746 72 T HA -0.482 3.872 4.350 0.007 0.000 0.267 72 T C 1.777 176.486 174.700 0.016 0.000 1.039 72 T CA 5.202 67.307 62.100 0.008 0.000 1.142 72 T CB -0.274 68.597 68.868 0.004 0.000 0.866 72 T HN -0.337 7.906 8.240 0.005 0.000 0.444 73 R N 1.545 122.054 120.500 0.015 0.000 2.083 73 R HA -0.428 3.932 4.340 0.033 0.000 0.237 73 R C 2.100 178.428 176.300 0.046 0.000 1.137 73 R CA 3.718 59.834 56.100 0.025 0.000 0.951 73 R CB -0.194 30.110 30.300 0.008 0.000 0.851 73 R HN -0.356 7.920 8.270 0.009 0.000 0.434 74 I N -0.437 120.146 120.570 0.022 0.000 2.252 74 I HA -0.516 3.673 4.170 0.031 0.000 0.245 74 I C 1.646 177.806 176.117 0.073 0.000 1.102 74 I CA 4.154 65.471 61.300 0.027 0.000 1.385 74 I CB -0.005 37.978 38.000 -0.028 0.000 1.064 74 I HN -0.246 7.968 8.210 0.006 0.000 0.414 75 M N 1.054 120.683 119.600 0.048 0.000 2.082 75 M HA -0.498 4.018 4.480 0.061 0.000 0.258 75 M C 1.580 177.931 176.300 0.086 0.000 1.069 75 M CA 2.967 58.301 55.300 0.056 0.000 1.102 75 M CB -0.415 32.202 32.600 0.028 0.000 1.336 75 M HN -0.288 8.021 8.290 0.031 0.000 0.404 76 L N -3.029 118.240 121.223 0.077 0.000 2.093 76 L HA -0.450 3.944 4.340 0.089 0.000 0.208 76 L C 1.980 178.926 176.870 0.127 0.000 1.085 76 L CA 2.905 57.801 54.840 0.093 0.000 0.755 76 L CB -0.668 41.426 42.059 0.059 0.000 0.904 76 L HN -0.126 8.142 8.230 0.063 0.000 0.435 77 H N 0.277 119.371 119.070 0.040 0.000 2.353 77 H HA -0.294 4.278 4.556 0.027 0.000 0.300 77 H C 2.393 177.739 175.328 0.031 0.000 1.090 77 H CA 3.879 59.943 56.048 0.027 0.000 1.327 77 H CB 0.199 29.963 29.762 0.004 0.000 1.383 77 H HN -0.409 8.002 8.280 0.218 0.000 0.508 78 V N -0.291 119.693 119.914 0.116 0.000 2.358 78 V HA -0.500 3.643 4.120 0.039 0.000 0.246 78 V C 1.930 178.040 176.094 0.027 0.000 1.047 78 V CA 4.221 66.559 62.300 0.063 0.000 1.035 78 V CB -0.134 31.744 31.823 0.092 0.000 0.658 78 V HN -0.211 8.082 8.190 0.171 0.000 0.452 79 H N 0.112 119.166 119.070 -0.027 0.000 2.353 79 H HA -0.246 4.500 4.556 -0.026 -0.205 0.298 79 H C 1.733 177.023 175.328 -0.063 0.000 1.103 79 H CA 2.937 58.965 56.048 -0.034 0.000 1.293 79 H CB 0.199 29.950 29.762 -0.019 0.000 1.372 79 H HN -0.213 8.187 8.280 0.199 0.000 0.501 80 Q N -3.077 116.660 119.800 -0.105 0.000 2.212 80 Q HA -0.064 4.138 4.340 -0.229 0.000 0.199 80 Q C 0.887 176.762 176.000 -0.208 0.000 0.950 80 Q CA 1.656 57.352 55.803 -0.178 0.000 0.863 80 Q CB 0.642 29.319 28.738 -0.103 0.000 0.944 80 Q HN -0.319 7.929 8.270 -0.023 0.009 0.465 81 N N -4.072 114.476 118.700 -0.253 0.000 2.227 81 N HA 0.078 4.705 4.740 -0.189 0.000 0.196 81 N C 0.171 175.597 175.510 -0.140 0.000 1.142 81 N CA 0.281 53.188 53.050 -0.239 0.000 0.887 81 N CB 1.887 40.114 38.487 -0.432 0.000 1.022 81 N HN -0.242 7.976 8.380 -0.269 0.000 0.500 82 G N -0.797 107.939 108.800 -0.108 0.000 2.259 82 G HA2 -0.340 3.587 3.960 -0.055 0.000 0.217 82 G HA3 -0.340 3.590 3.960 -0.049 0.000 0.217 82 G C -1.920 172.975 174.900 -0.009 0.000 1.001 82 G CA 0.228 45.297 45.100 -0.053 0.000 0.627 82 G HN 0.330 8.444 8.290 -0.117 0.106 0.501 83 V N 0.036 119.958 119.914 0.013 0.000 3.204 83 V HA 0.873 5.234 4.120 0.044 -0.215 0.298 83 V C -2.122 174.046 176.094 0.123 0.000 1.328 83 V CA -2.222 60.108 62.300 0.050 0.000 1.035 83 V CB 2.841 34.687 31.823 0.039 0.000 1.095 83 V HN -0.570 7.564 8.190 -0.002 0.055 0.442 84 G N 2.857 111.710 108.800 0.089 0.000 2.646 84 G HA2 0.288 4.310 3.960 0.103 0.000 0.291 84 G HA3 0.288 4.319 3.960 0.119 0.000 0.291 84 G C -3.244 171.637 174.900 -0.033 0.000 1.445 84 G CA 0.075 45.224 45.100 0.081 0.000 0.814 84 G HN -0.265 8.053 8.290 0.047 0.000 0.495 85 V N 1.201 121.064 119.914 -0.086 0.000 2.432 85 V HA 0.145 4.341 4.120 -0.110 -0.142 0.275 85 V C -0.529 175.449 176.094 -0.193 0.000 1.043 85 V CA 0.155 62.382 62.300 -0.123 0.000 0.925 85 V CB 1.284 33.041 31.823 -0.111 0.000 0.985 85 V HN 0.236 8.364 8.190 -0.104 0.000 0.466 86 C N 6.576 125.692 119.300 -0.306 0.000 2.527 86 C HA 0.174 4.341 4.460 -0.489 0.000 0.280 86 C C -0.649 174.141 174.990 -0.333 0.000 1.353 86 C CA 0.149 58.814 59.018 -0.589 0.000 1.749 86 C CB 1.658 28.515 27.740 -1.471 0.000 2.088 86 C HN 0.701 8.761 8.230 -0.282 0.000 0.508 87 G N -3.678 105.040 108.800 -0.137 0.000 2.328 87 G HA2 0.009 3.875 3.960 -0.156 0.000 0.295 87 G HA3 0.009 4.011 3.960 0.071 0.000 0.295 87 G C -3.555 171.195 174.900 -0.251 0.000 1.413 87 G CA 0.050 45.089 45.100 -0.101 0.000 0.817 87 G HN -1.026 7.181 8.290 -0.137 0.000 0.546 88 V N 0.123 119.641 119.914 -0.660 0.000 2.577 88 V HA 0.806 5.005 4.120 -0.195 -0.196 0.303 88 V C -1.066 174.599 176.094 -0.715 0.000 1.042 88 V CA -1.434 60.601 62.300 -0.442 0.000 0.872 88 V CB 2.770 34.456 31.823 -0.228 0.000 0.998 88 V HN 0.245 7.933 8.190 -0.837 0.000 0.423 89 Y N 3.744 124.114 120.300 0.117 0.000 2.655 89 Y HA 0.377 4.985 4.550 0.096 0.000 0.336 89 Y C -0.933 175.065 175.900 0.163 0.000 1.154 89 Y CA -1.874 56.295 58.100 0.116 0.000 1.055 89 Y CB 4.126 42.647 38.460 0.102 0.000 1.295 89 Y HN 0.671 9.033 8.280 0.137 0.000 0.465 90 T N -1.049 113.694 114.554 0.316 0.000 2.795 90 T HA -0.167 4.372 4.350 0.315 0.000 0.314 90 T C 1.120 175.984 174.700 0.273 0.000 1.069 90 T CA -0.263 62.007 62.100 0.282 0.000 1.071 90 T CB 1.467 70.453 68.868 0.196 0.000 0.988 90 T HN 0.068 8.486 8.240 0.297 0.000 0.543 91 Y N 3.434 123.791 120.300 0.095 0.000 2.114 91 Y HA -0.509 3.830 4.550 -0.351 0.000 0.282 91 Y C 1.244 177.074 175.900 -0.117 0.000 1.165 91 Y CA 4.886 62.867 58.100 -0.198 0.000 1.148 91 Y CB -0.252 37.983 38.460 -0.376 0.000 0.972 91 Y HN 0.525 9.028 8.280 0.371 0.000 0.504 92 E N -3.150 117.100 120.200 0.084 0.000 2.152 92 E HA -0.225 4.282 4.350 -0.039 -0.180 0.192 92 E C 2.115 178.674 176.600 -0.069 0.000 0.983 92 E CA 2.843 59.245 56.400 0.004 0.000 0.818 92 E CB -1.323 28.416 29.700 0.064 0.000 0.758 92 E HN 0.498 8.958 8.360 0.167 0.000 0.467 93 V N 1.728 121.624 119.914 -0.031 0.000 2.379 93 V HA -0.392 3.656 4.120 -0.119 0.000 0.245 93 V C 1.767 177.748 176.094 -0.187 0.000 1.044 93 V CA 3.579 65.821 62.300 -0.096 0.000 1.036 93 V CB -0.341 31.465 31.823 -0.029 0.000 0.664 93 V HN -0.828 7.380 8.190 0.030 0.000 0.453 94 A N -0.003 122.769 122.820 -0.079 0.000 1.908 94 A HA -0.444 3.866 4.320 -0.017 0.000 0.218 94 A C 1.769 179.251 177.584 -0.171 0.000 1.181 94 A CA 3.605 55.611 52.037 -0.052 0.000 0.627 94 A CB -0.891 18.148 19.000 0.065 0.000 0.818 94 A HN 0.154 8.309 8.150 0.008 0.000 0.445 95 E N -1.897 118.130 120.200 -0.289 0.000 2.077 95 E HA -0.357 3.836 4.350 -0.262 0.000 0.193 95 E C 2.830 179.325 176.600 -0.174 0.000 0.989 95 E CA 3.085 59.325 56.400 -0.266 0.000 0.800 95 E CB -0.051 29.472 29.700 -0.296 0.000 0.746 95 E HN -0.226 7.922 8.360 -0.353 0.000 0.452 96 T N 2.217 116.669 114.554 -0.169 0.000 2.708 96 T HA -0.382 3.890 4.350 -0.130 0.000 0.266 96 T C 1.939 176.522 174.700 -0.195 0.000 1.037 96 T CA 4.641 66.647 62.100 -0.157 0.000 1.146 96 T CB -0.181 68.599 68.868 -0.147 0.000 0.865 96 T HN -0.470 7.582 8.240 -0.174 0.083 0.435 97 K N 1.445 121.702 120.400 -0.238 0.000 2.057 97 K HA -0.245 3.855 4.320 -0.365 0.000 0.207 97 K C 2.459 178.956 176.600 -0.173 0.000 1.049 97 K CA 3.494 59.611 56.287 -0.283 0.000 0.931 97 K CB -0.162 32.157 32.500 -0.302 0.000 0.714 97 K HN -0.419 7.680 8.250 -0.251 0.000 0.440 98 V N 0.038 119.906 119.914 -0.077 0.000 2.287 98 V HA -0.421 3.712 4.120 0.022 0.000 0.248 98 V C 1.906 177.943 176.094 -0.096 0.000 1.053 98 V CA 3.989 66.265 62.300 -0.039 0.000 1.027 98 V CB -0.158 31.642 31.823 -0.037 0.000 0.646 98 V HN -0.163 7.979 8.190 -0.081 0.000 0.447 99 A N -1.682 121.066 122.820 -0.120 0.000 1.902 99 A HA -0.407 3.863 4.320 -0.084 0.000 0.217 99 A C 2.056 179.540 177.584 -0.166 0.000 1.181 99 A CA 3.341 55.310 52.037 -0.113 0.000 0.623 99 A CB -0.854 18.089 19.000 -0.096 0.000 0.818 99 A HN -0.346 7.730 8.150 -0.125 0.000 0.443 100 Q N -1.374 118.266 119.800 -0.266 0.000 2.124 100 Q HA -0.361 3.810 4.340 -0.282 0.000 0.202 100 Q C 2.782 178.372 176.000 -0.683 0.000 0.977 100 Q CA 3.245 58.784 55.803 -0.440 0.000 0.850 100 Q CB 0.035 28.461 28.738 -0.521 0.000 0.901 100 Q HN -0.350 7.763 8.270 -0.262 0.000 0.429 101 V N 0.947 120.503 119.914 -0.598 0.000 2.307 101 V HA -0.488 3.269 4.120 -0.605 0.000 0.245 101 V C 1.864 177.903 176.094 -0.093 0.000 1.045 101 V CA 4.305 66.370 62.300 -0.391 0.000 1.024 101 V CB -0.252 31.508 31.823 -0.105 0.000 0.651 101 V HN -0.224 7.684 8.190 -0.470 0.000 0.449 102 I N 0.390 120.926 120.570 -0.057 0.000 2.179 102 I HA -0.400 3.805 4.170 0.059 0.000 0.242 102 I C 2.113 178.250 176.117 0.032 0.000 1.088 102 I CA 2.220 63.529 61.300 0.015 0.000 1.357 102 I CB -1.449 36.551 38.000 -0.000 0.000 1.051 102 I HN -0.268 7.889 8.210 -0.087 0.000 0.409 103 D N -0.223 120.172 120.400 -0.008 0.000 2.092 103 D HA -0.383 4.274 4.640 0.029 0.000 0.193 103 D C 2.325 178.696 176.300 0.119 0.000 0.994 103 D CA 3.663 57.680 54.000 0.028 0.000 0.828 103 D CB -0.034 40.765 40.800 -0.002 0.000 0.963 103 D HN -0.232 8.106 8.370 -0.054 0.000 0.450 104 S N -0.165 115.632 115.700 0.162 0.000 2.356 104 S HA -0.440 4.320 4.470 0.484 0.000 0.223 104 S C 2.072 176.997 174.600 0.542 0.000 1.032 104 S CA 3.189 61.648 58.200 0.432 0.000 1.005 104 S CB -0.328 63.176 63.200 0.507 0.000 0.867 104 S HN -0.521 7.814 8.310 0.041 0.000 0.449 105 A N 1.987 125.065 122.820 0.430 0.000 1.865 105 A HA -0.366 4.132 4.320 0.296 0.000 0.217 105 A C 2.089 179.731 177.584 0.097 0.000 1.191 105 A CA 3.145 55.375 52.037 0.322 0.000 0.623 105 A CB -0.643 18.558 19.000 0.335 0.000 0.826 105 A HN 0.043 8.397 8.150 0.340 0.000 0.444 106 R N -2.764 117.786 120.500 0.084 0.000 2.092 106 R HA -0.176 4.149 4.340 -0.025 0.000 0.231 106 R C 3.460 179.740 176.300 -0.034 0.000 1.119 106 R CA 1.725 57.828 56.100 0.004 0.000 0.970 106 R CB -0.633 29.672 30.300 0.009 0.000 0.864 106 R HN -0.129 8.204 8.270 0.105 0.000 0.440 107 R N -2.042 118.468 120.500 0.016 0.000 2.148 107 R HA -0.159 4.131 4.340 -0.084 0.000 0.227 107 R C 1.500 177.678 176.300 -0.203 0.000 1.103 107 R CA 2.555 58.616 56.100 -0.064 0.000 0.983 107 R CB -0.193 30.090 30.300 -0.028 0.000 0.874 107 R HN -0.409 7.910 8.270 0.081 0.000 0.451 108 H N -3.425 115.519 119.070 -0.209 0.000 2.538 108 H HA 0.182 4.547 4.556 -0.319 0.000 0.286 108 H C -1.332 173.503 175.328 -0.823 0.000 1.035 108 H CA -0.290 55.487 56.048 -0.452 0.000 1.169 108 H CB -0.563 28.890 29.762 -0.515 0.000 1.417 108 H HN -0.752 7.474 8.280 0.097 0.113 0.567 109 Q N -4.533 115.014 119.800 -0.421 0.000 2.468 109 Q HA -0.386 3.879 4.340 -0.227 -0.060 0.289 109 Q C -1.073 174.679 176.000 -0.412 0.000 1.299 109 Q CA 1.440 57.030 55.803 -0.356 0.000 0.838 109 Q CB -2.652 25.922 28.738 -0.272 0.000 1.195 109 Q HN -0.437 7.480 8.270 -0.273 0.189 0.456 110 H N -1.720 117.266 119.070 -0.140 0.000 2.572 110 H HA 0.463 4.962 4.556 -0.095 0.000 0.359 110 H C -1.604 173.695 175.328 -0.049 0.000 1.134 110 H CA -2.549 53.422 56.048 -0.127 0.000 1.187 110 H CB 2.199 31.802 29.762 -0.266 0.000 1.597 110 H HN -0.321 7.771 8.280 -0.314 0.000 0.524 111 P HA 0.081 4.527 4.420 0.043 0.000 0.261 111 P C -1.098 176.280 177.300 0.129 0.000 1.352 111 P CA -0.295 62.852 63.100 0.078 0.000 0.891 111 P CB 0.448 32.162 31.700 0.024 0.000 1.383 112 L N 1.710 123.039 121.223 0.177 0.000 2.678 112 L HA -0.230 4.388 4.340 0.174 -0.174 0.285 112 L C -1.030 175.924 176.870 0.140 0.000 1.233 112 L CA 0.957 55.907 54.840 0.184 0.000 0.920 112 L CB 0.002 42.223 42.059 0.270 0.000 1.176 112 L HN -0.721 7.560 8.230 0.205 0.072 0.495 113 Q N 6.793 126.662 119.800 0.114 0.000 2.256 113 Q HA 0.194 4.581 4.340 0.078 0.000 0.257 113 Q C -1.861 174.185 176.000 0.077 0.000 0.936 113 Q CA -0.731 55.122 55.803 0.085 0.000 0.903 113 Q CB 2.290 31.070 28.738 0.071 0.000 1.263 113 Q HN 0.533 8.872 8.270 0.116 0.000 0.440 114 C N 2.767 122.105 119.300 0.063 0.000 2.609 114 C HA 0.962 5.640 4.460 0.054 -0.187 0.313 114 C C -1.323 173.692 174.990 0.042 0.000 1.175 114 C CA -1.405 57.647 59.018 0.057 0.000 1.434 114 C CB 2.634 30.417 27.740 0.072 0.000 2.005 114 C HN 0.345 8.609 8.230 0.057 0.000 0.471 115 T N 6.934 121.512 114.554 0.040 0.000 2.681 115 T HA 0.409 4.775 4.350 0.025 0.000 0.296 115 T C -2.429 172.298 174.700 0.045 0.000 1.157 115 T CA -1.631 60.491 62.100 0.035 0.000 1.025 115 T CB 1.517 70.409 68.868 0.039 0.000 1.441 115 T HN 0.740 9.004 8.240 0.040 0.000 0.504 116 M N -1.650 117.983 119.600 0.055 0.000 2.531 116 M HA 0.906 5.606 4.480 0.098 -0.161 0.286 116 M C -2.027 174.361 176.300 0.146 0.000 1.232 116 M CA -1.073 54.285 55.300 0.097 0.000 0.877 116 M CB 4.587 37.229 32.600 0.070 0.000 1.726 116 M HN 0.096 8.417 8.290 0.052 0.000 0.463 117 E N -0.403 119.907 120.200 0.184 0.000 2.367 117 E HA 0.456 4.925 4.350 0.199 0.000 0.273 117 E C -2.039 174.642 176.600 0.135 0.000 0.903 117 E CA -1.987 54.513 56.400 0.167 0.000 0.764 117 E CB 4.562 34.307 29.700 0.074 0.000 1.252 117 E HN 0.372 8.837 8.360 0.175 0.000 0.446 118 K N 2.674 123.072 120.400 -0.003 0.000 2.489 118 K HA -0.321 3.391 4.320 -1.014 0.000 0.278 118 K C -0.252 176.203 176.600 -0.241 0.000 1.000 118 K CA 1.367 57.404 56.287 -0.416 0.000 1.012 118 K CB 0.297 32.621 32.500 -0.292 0.000 0.903 118 K HN 0.319 8.617 8.250 0.081 0.000 0.485 119 D N 0.000 120.225 120.400 -0.291 0.000 6.856 119 D HA 0.000 4.576 4.640 -0.106 0.000 0.175 119 D CA 0.000 53.909 54.000 -0.152 0.000 0.868 119 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 119 D HN 0.000 8.112 8.370 -0.431 0.000 0.683