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 2exd_1_A DATA FIRST_RESID 72 DATA SEQUENCE RRETTDIGGG KYTFELKGKV GKVVKIAEDH YLVEVEGDKW IAYSDEKLSL DATA SEQUENCE GDRVMVVDVD GLKLKVKRIP PQLE 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 72 R HA 0.000 4.341 4.340 0.001 0.000 0.000 72 R C 0.000 176.301 176.300 0.002 0.000 0.000 72 R CA 0.000 56.101 56.100 0.002 0.000 0.000 72 R CB 0.000 30.301 30.300 0.001 0.000 0.000 73 R N 1.085 121.586 120.500 0.002 0.000 2.128 73 R HA 0.068 4.409 4.340 0.002 0.000 0.211 73 R C 0.243 176.545 176.300 0.003 0.000 1.067 73 R CA -0.228 55.873 56.100 0.002 0.000 1.010 73 R CB 0.537 30.838 30.300 0.002 0.000 0.922 73 R HN 0.006 8.277 8.270 0.002 0.000 0.457 74 E N 0.904 121.105 120.200 0.003 0.000 2.975 74 E HA -0.168 4.184 4.350 0.003 0.000 0.269 74 E C -0.054 176.548 176.600 0.004 0.000 0.905 74 E CA 0.489 56.890 56.400 0.003 0.000 0.967 74 E CB 0.540 30.241 29.700 0.003 0.000 0.925 74 E HN -0.275 8.087 8.360 0.002 0.000 0.507 75 T N 4.880 119.436 114.554 0.004 0.000 2.756 75 T HA 0.103 4.456 4.350 0.005 0.000 0.290 75 T C -0.500 174.203 174.700 0.004 0.000 0.985 75 T CA -0.121 61.982 62.100 0.005 0.000 0.955 75 T CB -0.024 68.847 68.868 0.005 0.000 0.930 75 T HN 0.269 8.511 8.240 0.003 0.000 0.451 76 T N 9.141 123.698 114.554 0.005 0.000 3.327 76 T HA 0.199 4.551 4.350 0.004 0.000 0.244 76 T C -1.723 172.980 174.700 0.006 0.000 1.074 76 T CA -0.364 61.738 62.100 0.005 0.000 1.156 76 T CB 0.213 69.084 68.868 0.004 0.000 1.087 76 T HN 0.434 8.678 8.240 0.006 0.000 0.575 77 D N 2.588 122.991 120.400 0.006 0.000 2.462 77 D HA 0.246 4.890 4.640 0.007 0.000 0.245 77 D C -0.506 175.796 176.300 0.004 0.000 1.122 77 D CA -0.518 53.486 54.000 0.007 0.000 0.864 77 D CB 1.174 41.981 40.800 0.011 0.000 1.098 77 D HN -0.311 8.006 8.370 0.005 0.056 0.541 78 I N 3.469 124.040 120.570 0.001 0.000 2.286 78 I HA -0.127 4.041 4.170 -0.003 0.000 0.245 78 I C 0.309 176.422 176.117 -0.007 0.000 1.104 78 I CA 0.426 61.724 61.300 -0.003 0.000 1.397 78 I CB 0.619 38.616 38.000 -0.006 0.000 1.072 78 I HN 0.329 8.540 8.210 0.002 0.000 0.417 79 G N -2.328 106.467 108.800 -0.007 0.000 2.466 79 G HA2 -0.205 3.777 3.960 -0.007 0.000 0.218 79 G HA3 -0.205 3.746 3.960 -0.014 0.000 0.218 79 G C 0.515 175.397 174.900 -0.031 0.000 1.237 79 G CA -0.416 44.676 45.100 -0.014 0.000 0.954 79 G HN -0.479 7.790 8.290 -0.004 0.019 0.580 80 G N 0.539 109.309 108.800 -0.050 0.000 2.793 80 G HA2 -0.129 3.791 3.960 -0.068 0.000 0.197 80 G HA3 -0.129 3.789 3.960 -0.070 0.000 0.197 80 G C -0.190 174.629 174.900 -0.135 0.000 2.112 80 G CA -0.380 44.674 45.100 -0.077 0.000 1.556 80 G HN 0.162 8.425 8.290 -0.046 0.000 0.534 81 G N 2.058 110.752 108.800 -0.176 0.000 2.432 81 G HA2 0.176 3.864 3.960 -0.453 0.000 0.257 81 G HA3 0.176 3.881 3.960 -0.424 0.000 0.257 81 G C 0.075 174.798 174.900 -0.295 0.000 1.238 81 G CA -0.465 44.416 45.100 -0.364 0.000 0.838 81 G HN -0.047 8.169 8.290 -0.124 0.000 0.547 82 K N -0.257 119.906 120.400 -0.395 0.000 2.504 82 K HA -0.045 4.246 4.320 -0.047 0.000 0.199 82 K C -0.725 175.995 176.600 0.199 0.000 1.028 82 K CA -0.341 55.876 56.287 -0.117 0.000 1.164 82 K CB -0.612 31.791 32.500 -0.162 0.000 0.877 82 K HN 0.157 8.032 8.250 -0.625 0.000 0.508 83 Y N -0.326 120.063 120.300 0.147 0.000 2.650 83 Y HA 0.150 4.986 4.550 0.476 0.000 0.343 83 Y C 0.040 176.094 175.900 0.257 0.000 1.078 83 Y CA -3.043 55.220 58.100 0.271 0.000 1.356 83 Y CB -1.889 36.681 38.460 0.185 0.000 1.204 83 Y HN -0.467 7.573 8.280 -0.209 0.114 0.508 84 T N 2.902 117.736 114.554 0.467 0.000 3.060 84 T HA -0.080 4.424 4.350 0.256 0.000 0.249 84 T C -0.094 174.804 174.700 0.329 0.000 1.079 84 T CA -0.509 61.781 62.100 0.317 0.000 1.013 84 T CB 1.028 70.050 68.868 0.256 0.000 0.975 84 T HN -0.029 8.576 8.240 0.609 0.000 0.518 85 F N -0.641 119.382 119.950 0.122 0.000 2.970 85 F HA -0.282 4.195 4.527 -0.083 0.000 0.251 85 F C -1.267 174.513 175.800 -0.035 0.000 0.993 85 F CA -0.047 57.952 58.000 -0.001 0.000 0.869 85 F CB -1.234 37.779 39.000 0.022 0.000 0.762 85 F HN -0.058 8.449 8.300 0.427 0.050 0.817 86 E N -4.232 116.068 120.200 0.166 0.000 2.500 86 E HA -0.118 4.200 4.350 -0.054 0.000 0.217 86 E C -0.697 175.894 176.600 -0.016 0.000 0.848 86 E CA -0.503 55.912 56.400 0.025 0.000 1.217 86 E CB 1.336 31.057 29.700 0.035 0.000 1.217 86 E HN -0.054 8.397 8.360 0.151 0.000 0.573 87 L N -1.058 120.118 121.223 -0.078 0.000 2.171 87 L HA -0.317 3.956 4.340 -0.112 0.000 0.216 87 L C 1.312 178.107 176.870 -0.126 0.000 1.084 87 L CA 1.310 56.042 54.840 -0.181 0.000 0.771 87 L CB -1.325 40.425 42.059 -0.515 0.000 0.890 87 L HN -0.235 7.945 8.230 -0.083 0.000 0.437 88 K N -0.441 119.916 120.400 -0.072 0.000 2.405 88 K HA -0.452 3.827 4.320 -0.068 0.000 0.276 88 K C 0.908 177.476 176.600 -0.054 0.000 1.099 88 K CA 1.530 57.791 56.287 -0.044 0.000 1.120 88 K CB -0.728 31.789 32.500 0.029 0.000 0.877 88 K HN -0.241 7.967 8.250 -0.022 0.028 0.472 89 G N 5.010 113.775 108.800 -0.058 0.000 2.308 89 G HA2 -0.416 3.517 3.960 -0.046 0.000 0.221 89 G HA3 -0.416 3.517 3.960 -0.045 0.000 0.221 89 G C -0.292 174.583 174.900 -0.042 0.000 1.032 89 G CA 0.085 45.156 45.100 -0.048 0.000 0.623 89 G HN 0.532 8.674 8.290 -0.067 0.107 0.506 90 K N 2.037 122.410 120.400 -0.044 0.000 2.180 90 K HA 0.089 4.397 4.320 -0.020 0.000 0.251 90 K C -0.961 175.622 176.600 -0.029 0.000 1.014 90 K CA 0.192 56.462 56.287 -0.029 0.000 0.913 90 K CB 1.069 33.557 32.500 -0.020 0.000 1.008 90 K HN -0.183 7.829 8.250 -0.055 0.205 0.490 91 V N -0.540 119.368 119.914 -0.011 0.000 2.398 91 V HA 0.176 4.405 4.120 -0.017 -0.120 0.286 91 V C -0.277 175.825 176.094 0.014 0.000 1.026 91 V CA -0.275 62.022 62.300 -0.005 0.000 0.868 91 V CB 1.628 33.450 31.823 -0.002 0.000 0.982 91 V HN -0.108 8.081 8.190 -0.003 0.000 0.443 92 G N 5.434 114.244 108.800 0.017 0.000 2.600 92 G HA2 0.646 4.643 3.960 0.061 0.000 0.303 92 G HA3 0.646 4.644 3.960 0.064 0.000 0.303 92 G C -3.173 171.756 174.900 0.048 0.000 1.253 92 G CA -1.658 43.471 45.100 0.049 0.000 0.974 92 G HN 0.824 9.115 8.290 0.001 0.000 0.483 93 K N 0.023 120.462 120.400 0.065 0.000 2.164 93 K HA 0.510 4.857 4.320 0.045 0.000 0.258 93 K C -1.116 175.527 176.600 0.072 0.000 0.951 93 K CA -2.100 54.221 56.287 0.057 0.000 0.844 93 K CB 3.904 36.434 32.500 0.050 0.000 1.099 93 K HN -0.104 8.195 8.250 0.081 0.000 0.435 94 V N 5.374 125.328 119.914 0.067 0.000 2.370 94 V HA 0.245 4.573 4.120 0.103 -0.146 0.257 94 V C 0.643 176.778 176.094 0.069 0.000 1.064 94 V CA -0.665 61.685 62.300 0.083 0.000 0.975 94 V CB -1.355 30.522 31.823 0.089 0.000 1.067 94 V HN -0.005 8.218 8.190 0.054 0.000 0.485 95 V N 2.235 122.192 119.914 0.072 0.000 2.951 95 V HA 0.081 4.227 4.120 0.044 0.000 0.255 95 V C 0.131 176.249 176.094 0.040 0.000 1.088 95 V CA 0.937 63.269 62.300 0.052 0.000 1.109 95 V CB 0.034 31.888 31.823 0.051 0.000 0.724 95 V HN 0.107 8.350 8.190 0.088 0.000 0.471 96 K N -1.162 119.266 120.400 0.047 0.000 2.598 96 K HA 0.263 4.585 4.320 0.003 0.000 0.271 96 K C -2.617 173.984 176.600 0.002 0.000 0.947 96 K CA -0.748 55.546 56.287 0.012 0.000 0.854 96 K CB 4.642 37.138 32.500 -0.005 0.000 1.401 96 K HN -0.726 7.532 8.250 0.071 0.035 0.415 97 I N 0.378 120.907 120.570 -0.068 0.000 2.689 97 I HA 0.147 4.220 4.170 -0.163 0.000 0.299 97 I C -1.550 174.347 176.117 -0.368 0.000 1.059 97 I CA -1.004 60.184 61.300 -0.187 0.000 1.055 97 I CB 2.531 40.483 38.000 -0.079 0.000 1.243 97 I HN 0.209 8.377 8.210 -0.069 0.000 0.425 98 A N 5.779 128.196 122.820 -0.672 0.000 2.513 98 A HA 0.093 4.176 4.320 -0.394 0.000 0.296 98 A C -0.388 176.816 177.584 -0.634 0.000 1.052 98 A CA -0.693 51.008 52.037 -0.560 0.000 0.714 98 A CB 2.025 20.699 19.000 -0.544 0.000 1.279 98 A HN -0.484 7.049 8.150 -1.029 0.000 0.397 99 E N 2.362 122.339 120.200 -0.372 0.000 2.086 99 E HA -0.454 3.779 4.350 -0.194 0.000 0.205 99 E C 1.541 178.084 176.600 -0.095 0.000 1.027 99 E CA 3.121 59.402 56.400 -0.199 0.000 0.830 99 E CB -0.337 29.311 29.700 -0.086 0.000 0.751 99 E HN 0.520 8.709 8.360 -0.285 0.000 0.456 100 D N -4.301 116.058 120.400 -0.068 0.000 2.149 100 D HA -0.229 4.449 4.640 0.063 0.000 0.198 100 D C -0.233 176.189 176.300 0.202 0.000 0.990 100 D CA 1.732 55.776 54.000 0.075 0.000 0.839 100 D CB 0.624 41.514 40.800 0.150 0.000 0.948 100 D HN 0.132 8.437 8.370 -0.108 0.000 0.460 101 H N -8.036 111.023 119.070 -0.017 0.000 3.043 101 H HA 0.079 4.830 4.556 0.325 0.000 0.317 101 H C -2.730 172.626 175.328 0.047 0.000 1.321 101 H CA -1.045 55.083 56.048 0.133 0.000 1.243 101 H CB 0.526 30.362 29.762 0.123 0.000 1.924 101 H HN -0.441 7.531 8.280 -0.293 0.133 0.527 102 Y N -2.907 117.469 120.300 0.127 0.000 2.419 102 Y HA 0.087 4.609 4.550 -0.047 0.000 0.328 102 Y C -1.153 174.825 175.900 0.131 0.000 1.162 102 Y CA -1.624 56.510 58.100 0.056 0.000 1.174 102 Y CB 1.908 40.413 38.460 0.076 0.000 1.228 102 Y HN 0.508 9.265 8.280 0.795 0.000 0.473 103 L N 2.021 123.374 121.223 0.218 0.000 2.283 103 L HA 0.454 5.151 4.340 0.252 -0.206 0.281 103 L C -1.115 175.867 176.870 0.186 0.000 1.033 103 L CA -1.393 53.566 54.840 0.198 0.000 0.848 103 L CB -0.141 41.989 42.059 0.120 0.000 1.226 103 L HN 0.826 9.046 8.230 0.152 0.102 0.429 104 V N 3.812 123.859 119.914 0.222 0.000 2.311 104 V HA 0.187 4.528 4.120 0.152 -0.130 0.275 104 V C -0.659 175.578 176.094 0.240 0.000 1.022 104 V CA -1.276 61.140 62.300 0.194 0.000 0.830 104 V CB 0.975 32.895 31.823 0.161 0.000 1.012 104 V HN -0.181 8.171 8.190 0.269 0.000 0.452 105 E N 9.732 130.037 120.200 0.174 0.000 1.985 105 E HA -0.052 4.475 4.350 0.181 -0.068 0.268 105 E C -1.352 175.373 176.600 0.208 0.000 1.219 105 E CA -0.188 56.315 56.400 0.172 0.000 0.942 105 E CB 0.193 29.955 29.700 0.103 0.000 1.045 105 E HN 0.629 9.070 8.360 0.135 0.000 0.413 106 V N 7.358 127.488 119.914 0.359 0.000 2.483 106 V HA 0.198 4.430 4.120 0.186 0.000 0.295 106 V C -0.316 175.968 176.094 0.318 0.000 1.035 106 V CA -0.841 61.647 62.300 0.314 0.000 0.896 106 V CB 2.133 34.115 31.823 0.266 0.000 0.986 106 V HN 0.711 9.134 8.190 0.528 0.084 0.447 107 E N 6.434 126.749 120.200 0.192 0.000 2.660 107 E HA -0.409 4.009 4.350 0.113 0.000 0.260 107 E C -0.578 176.105 176.600 0.138 0.000 1.122 107 E CA 0.927 57.424 56.400 0.161 0.000 0.755 107 E CB -1.944 27.875 29.700 0.199 0.000 1.345 107 E HN 0.752 9.197 8.360 0.142 0.000 0.421 108 G N -3.453 105.420 108.800 0.121 0.000 2.149 108 G HA2 -0.423 3.577 3.960 0.066 0.000 0.235 108 G HA3 -0.423 3.574 3.960 0.061 0.000 0.235 108 G C -1.471 173.461 174.900 0.053 0.000 1.018 108 G CA -0.270 44.876 45.100 0.076 0.000 0.728 108 G HN 0.205 8.530 8.290 0.133 0.044 0.508 109 D N 0.073 120.517 120.400 0.074 0.000 2.970 109 D HA 0.176 4.766 4.640 -0.083 0.000 0.230 109 D C -1.383 174.858 176.300 -0.099 0.000 1.276 109 D CA -0.487 53.471 54.000 -0.070 0.000 0.910 109 D CB 3.542 44.231 40.800 -0.185 0.000 1.590 109 D HN -0.195 8.216 8.370 0.157 0.053 0.551 110 K N 3.901 124.233 120.400 -0.113 0.000 2.378 110 K HA -0.112 4.397 4.320 0.097 -0.131 0.288 110 K C -0.000 176.533 176.600 -0.111 0.000 1.057 110 K CA 0.912 57.186 56.287 -0.022 0.000 0.971 110 K CB 0.265 32.769 32.500 0.007 0.000 0.975 110 K HN 0.446 8.628 8.250 -0.112 0.000 0.475 111 W N 3.662 125.011 121.300 0.082 0.000 2.492 111 W HA 0.062 4.769 4.660 0.077 0.000 0.373 111 W C -0.977 175.610 176.519 0.114 0.000 1.323 111 W CA -0.175 57.219 57.345 0.082 0.000 1.406 111 W CB 2.421 31.917 29.460 0.061 0.000 1.398 111 W HN 0.520 8.810 8.180 0.382 0.120 0.671 112 I N -0.066 120.756 120.570 0.421 0.000 2.460 112 I HA 0.504 5.067 4.170 0.371 -0.170 0.277 112 I C -1.232 175.092 176.117 0.345 0.000 1.057 112 I CA -1.236 60.267 61.300 0.337 0.000 1.179 112 I CB -0.365 37.761 38.000 0.210 0.000 1.329 112 I HN 0.380 8.909 8.210 0.532 0.000 0.478 113 A N 6.816 129.833 122.820 0.329 0.000 2.346 113 A HA 0.629 5.051 4.320 0.169 0.000 0.313 113 A C -3.039 174.731 177.584 0.310 0.000 1.140 113 A CA -2.018 50.132 52.037 0.189 0.000 0.826 113 A CB 3.259 22.250 19.000 -0.016 0.000 1.332 113 A HN -0.052 8.306 8.150 0.347 0.000 0.457 114 Y N -5.795 114.493 120.300 -0.020 0.000 2.421 114 Y HA 0.263 4.709 4.550 -0.174 0.000 0.339 114 Y C -1.607 174.051 175.900 -0.403 0.000 0.996 114 Y CA -2.528 55.486 58.100 -0.143 0.000 1.046 114 Y CB 2.707 41.221 38.460 0.090 0.000 1.226 114 Y HN 0.063 7.916 8.280 -0.711 0.000 0.445 115 S N 2.867 118.073 115.700 -0.823 0.000 2.473 115 S HA 0.158 4.425 4.470 -0.338 0.000 0.307 115 S C -0.424 174.037 174.600 -0.230 0.000 1.094 115 S CA -1.970 55.925 58.200 -0.509 0.000 1.070 115 S CB 1.958 64.827 63.200 -0.551 0.000 1.019 115 S HN 0.087 7.286 8.310 -1.852 0.000 0.480 116 D N 4.381 124.732 120.400 -0.081 0.000 2.264 116 D HA -0.112 4.565 4.640 0.062 0.000 0.208 116 D C -0.030 176.281 176.300 0.017 0.000 0.966 116 D CA 2.036 56.042 54.000 0.011 0.000 0.864 116 D CB 0.479 41.287 40.800 0.014 0.000 0.933 116 D HN 0.302 8.612 8.370 -0.099 0.000 0.499 117 E N -0.756 119.432 120.200 -0.020 0.000 2.092 117 E HA 0.239 4.605 4.350 0.026 0.000 0.271 117 E C -0.701 175.920 176.600 0.036 0.000 0.919 117 E CA -1.540 54.864 56.400 0.006 0.000 0.760 117 E CB 0.347 30.040 29.700 -0.013 0.000 1.106 117 E HN -0.631 7.643 8.360 -0.072 0.043 0.408 118 K N 4.950 125.403 120.400 0.087 0.000 2.513 118 K HA -0.246 4.220 4.320 0.243 0.000 0.275 118 K C -0.813 175.852 176.600 0.108 0.000 1.025 118 K CA 0.873 57.242 56.287 0.137 0.000 1.125 118 K CB -0.117 32.439 32.500 0.094 0.000 0.843 118 K HN 0.294 8.590 8.250 0.077 0.000 0.486 119 L N 3.078 124.399 121.223 0.164 0.000 2.416 119 L HA 0.214 4.592 4.340 0.063 0.000 0.263 119 L C 0.005 176.929 176.870 0.090 0.000 1.065 119 L CA -1.194 53.711 54.840 0.109 0.000 0.798 119 L CB 1.826 43.961 42.059 0.127 0.000 1.267 119 L HN -0.073 8.334 8.230 0.295 0.000 0.467 120 S N -0.727 115.010 115.700 0.063 0.000 2.500 120 S HA 0.243 4.740 4.470 0.044 0.000 0.301 120 S C -1.355 173.271 174.600 0.043 0.000 1.092 120 S CA -1.557 56.670 58.200 0.045 0.000 1.030 120 S CB 1.848 65.067 63.200 0.031 0.000 1.031 120 S HN 0.171 8.717 8.310 0.055 -0.204 0.483 121 L N 5.260 126.505 121.223 0.035 0.000 2.667 121 L HA -0.515 3.849 4.340 0.040 0.000 0.278 121 L C 1.761 178.648 176.870 0.029 0.000 1.217 121 L CA 2.174 57.033 54.840 0.032 0.000 0.935 121 L CB -0.571 41.500 42.059 0.021 0.000 1.193 121 L HN 0.679 8.926 8.230 0.030 0.000 0.493 122 G N 4.040 112.860 108.800 0.034 0.000 2.157 122 G HA2 -0.421 3.557 3.960 0.031 0.000 0.239 122 G HA3 -0.421 3.553 3.960 0.024 0.000 0.239 122 G C -0.526 174.391 174.900 0.028 0.000 0.982 122 G CA -0.530 44.587 45.100 0.029 0.000 0.650 122 G HN 0.540 8.854 8.290 0.041 0.000 0.527 123 D N 2.079 122.498 120.400 0.032 0.000 2.351 123 D HA 0.085 4.737 4.640 0.020 0.000 0.251 123 D C -0.281 176.033 176.300 0.023 0.000 1.137 123 D CA 0.283 54.298 54.000 0.026 0.000 0.879 123 D CB 0.820 41.637 40.800 0.028 0.000 1.181 123 D HN 0.089 8.427 8.370 0.038 0.055 0.448 124 R N 2.254 122.763 120.500 0.015 0.000 2.389 124 R HA 0.168 4.639 4.340 0.017 -0.120 0.295 124 R C -0.887 175.414 176.300 0.001 0.000 1.075 124 R CA 0.720 56.827 56.100 0.011 0.000 1.005 124 R CB 0.568 30.873 30.300 0.008 0.000 0.987 124 R HN 0.437 8.714 8.270 0.013 0.000 0.452 125 V N -2.142 117.770 119.914 -0.002 0.000 2.888 125 V HA 0.550 4.775 4.120 -0.026 -0.121 0.309 125 V C -2.835 173.242 176.094 -0.028 0.000 1.114 125 V CA -2.718 59.569 62.300 -0.022 0.000 0.940 125 V CB 3.765 35.569 31.823 -0.032 0.000 1.021 125 V HN 0.594 8.788 8.190 0.006 0.000 0.426 126 M N 4.208 123.783 119.600 -0.042 0.000 2.268 126 M HA 0.465 5.054 4.480 -0.042 -0.134 0.344 126 M C -0.952 175.304 176.300 -0.073 0.000 1.106 126 M CA -1.385 53.886 55.300 -0.049 0.000 1.010 126 M CB 3.000 35.576 32.600 -0.041 0.000 1.649 126 M HN -0.297 7.966 8.290 -0.046 0.000 0.443 127 V N 6.510 126.372 119.914 -0.086 0.000 2.425 127 V HA -0.077 4.168 4.120 -0.134 -0.206 0.276 127 V C 0.463 176.498 176.094 -0.098 0.000 1.017 127 V CA 1.461 63.691 62.300 -0.117 0.000 1.062 127 V CB -1.397 30.334 31.823 -0.153 0.000 0.997 127 V HN 0.507 8.650 8.190 -0.078 0.000 0.476 128 V N 7.317 127.168 119.914 -0.105 0.000 2.488 128 V HA -0.214 3.865 4.120 -0.068 0.000 0.246 128 V C -1.028 175.023 176.094 -0.071 0.000 1.046 128 V CA 1.988 64.238 62.300 -0.083 0.000 1.053 128 V CB 0.688 32.458 31.823 -0.088 0.000 0.679 128 V HN 0.814 8.825 8.190 -0.127 0.103 0.458 129 D N -5.272 115.074 120.400 -0.089 0.000 2.648 129 D HA 0.109 4.737 4.640 -0.020 0.000 0.244 129 D C -2.710 173.533 176.300 -0.094 0.000 1.244 129 D CA -0.617 53.348 54.000 -0.059 0.000 0.772 129 D CB 3.687 44.459 40.800 -0.047 0.000 1.379 129 D HN -0.876 7.420 8.370 -0.123 0.000 0.428 130 V N 0.819 120.697 119.914 -0.060 0.000 2.483 130 V HA 0.399 4.588 4.120 -0.200 -0.189 0.297 130 V C -0.670 175.284 176.094 -0.234 0.000 1.027 130 V CA -2.097 60.097 62.300 -0.176 0.000 0.855 130 V CB 1.452 33.140 31.823 -0.225 0.000 0.995 130 V HN 0.407 8.615 8.190 0.029 0.000 0.424 131 D N 6.844 127.124 120.400 -0.200 0.000 2.894 131 D HA 0.214 4.745 4.640 -0.180 0.000 0.248 131 D C 0.341 176.506 176.300 -0.224 0.000 1.291 131 D CA -0.805 53.092 54.000 -0.171 0.000 0.840 131 D CB 0.653 41.416 40.800 -0.060 0.000 1.044 131 D HN 0.619 8.790 8.370 -0.164 0.100 0.484 132 G N -0.516 108.048 108.800 -0.393 0.000 4.045 132 G HA2 -0.297 3.369 3.960 -0.490 0.000 0.261 132 G HA3 -0.297 3.500 3.960 -0.270 0.000 0.261 132 G C -0.557 174.163 174.900 -0.300 0.000 1.772 132 G CA 0.197 45.072 45.100 -0.374 0.000 1.264 132 G HN -0.049 7.825 8.290 -0.558 0.081 0.609 133 L N 1.049 122.166 121.223 -0.177 0.000 2.640 133 L HA 0.214 4.578 4.340 0.039 0.000 0.230 133 L C -1.431 175.502 176.870 0.106 0.000 1.123 133 L CA -0.546 54.272 54.840 -0.036 0.000 0.900 133 L CB 0.943 42.947 42.059 -0.091 0.000 1.146 133 L HN -0.001 8.137 8.230 -0.152 0.000 0.484 134 K N -1.262 119.146 120.400 0.014 0.000 2.316 134 K HA 0.486 5.063 4.320 0.155 -0.163 0.251 134 K C -1.405 175.144 176.600 -0.084 0.000 0.934 134 K CA -2.180 54.150 56.287 0.071 0.000 0.802 134 K CB 2.097 34.720 32.500 0.205 0.000 1.171 134 K HN -0.646 7.493 8.250 -0.073 0.067 0.426 135 L N -1.305 119.844 121.223 -0.124 0.000 2.457 135 L HA 0.737 5.151 4.340 -0.221 -0.207 0.266 135 L C -0.554 176.161 176.870 -0.258 0.000 0.979 135 L CA -1.313 53.391 54.840 -0.228 0.000 0.857 135 L CB 1.034 42.890 42.059 -0.338 0.000 1.213 135 L HN -0.047 8.161 8.230 -0.037 0.000 0.418 136 K N 3.488 123.701 120.400 -0.312 0.000 2.472 136 K HA -0.061 3.924 4.320 -0.558 0.000 0.280 136 K C -0.296 176.150 176.600 -0.255 0.000 1.028 136 K CA 0.592 56.651 56.287 -0.380 0.000 1.045 136 K CB 0.444 32.747 32.500 -0.329 0.000 0.902 136 K HN -0.150 7.941 8.250 -0.265 0.000 0.478 137 V N -2.101 117.660 119.914 -0.255 0.000 2.547 137 V HA 0.511 4.709 4.120 -0.144 -0.164 0.299 137 V C -0.415 175.583 176.094 -0.161 0.000 1.040 137 V CA -2.274 59.922 62.300 -0.174 0.000 0.913 137 V CB 2.391 34.132 31.823 -0.138 0.000 0.992 137 V HN -0.175 7.819 8.190 -0.327 0.000 0.449 138 K N 4.132 124.464 120.400 -0.112 0.000 2.545 138 K HA 0.314 4.572 4.320 -0.104 0.000 0.252 138 K C -0.845 175.717 176.600 -0.063 0.000 0.948 138 K CA -1.728 54.505 56.287 -0.091 0.000 0.827 138 K CB 3.360 35.813 32.500 -0.079 0.000 1.128 138 K HN -0.117 8.075 8.250 -0.097 0.000 0.429 139 R N 7.354 127.821 120.500 -0.055 0.000 2.566 139 R HA -0.236 4.247 4.340 -0.028 -0.160 0.273 139 R C -0.181 176.103 176.300 -0.027 0.000 0.981 139 R CA 1.412 57.492 56.100 -0.033 0.000 1.091 139 R CB 0.116 30.402 30.300 -0.024 0.000 0.924 139 R HN 0.425 8.656 8.270 -0.065 0.000 0.411 140 I N 2.916 123.475 120.570 -0.019 0.000 2.608 140 I HA 0.502 4.661 4.170 -0.018 0.000 0.295 140 I C -1.979 174.132 176.117 -0.010 0.000 1.049 140 I CA -3.463 57.827 61.300 -0.016 0.000 1.063 140 I CB 1.460 39.450 38.000 -0.017 0.000 1.248 140 I HN -0.179 8.021 8.210 -0.016 0.000 0.424 141 P HA 0.197 4.615 4.420 -0.004 0.000 0.271 141 P C -1.968 175.330 177.300 -0.004 0.000 1.218 141 P CA -1.092 62.005 63.100 -0.005 0.000 0.780 141 P CB -0.769 30.928 31.700 -0.006 0.000 0.901 142 P HA 0.080 4.500 4.420 0.000 0.000 0.272 142 P C 0.399 177.699 177.300 -0.001 0.000 1.240 142 P CA -0.772 62.328 63.100 0.000 0.000 0.791 142 P CB 1.067 32.768 31.700 0.002 0.000 0.978 143 Q N -0.164 119.636 119.800 -0.000 0.000 1.993 143 Q HA -0.310 4.029 4.340 -0.002 0.000 0.202 143 Q C 1.168 177.167 176.000 -0.000 0.000 0.984 143 Q CA 2.531 58.333 55.803 -0.001 0.000 0.837 143 Q CB -0.158 28.580 28.738 0.000 0.000 0.902 143 Q HN 0.130 8.400 8.270 0.001 0.000 0.423 144 L N -1.542 119.681 121.223 0.001 0.000 2.151 144 L HA -0.314 4.026 4.340 0.001 0.000 0.219 144 L C 0.304 177.174 176.870 0.000 0.000 1.083 144 L CA 1.860 56.700 54.840 0.001 0.000 0.782 144 L CB -0.573 41.487 42.059 0.001 0.000 0.891 144 L HN -0.088 8.143 8.230 0.001 0.000 0.439 145 E N 0.000 120.200 120.200 -0.000 0.000 0.000 145 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 145 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 145 E CB 0.000 29.699 29.700 -0.001 0.000 0.000 145 E HN 0.000 8.234 8.360 -0.000 0.126 0.000