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 2ebi_1_A DATA FIRST_RESID 81 DATA SEQUENCE KKRAETWVQD ETRSLIMFRR GMDGLFNTSK SNKHLWEQIS SKMREKGFDR DATA SEQUENCE SPDMCTDKWR NLLKEFKKAK HHDRGNGSAK MSYYKE 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 81 K HA 0.000 4.331 4.320 0.018 0.000 0.191 81 K C 0.000 176.613 176.600 0.022 0.000 0.988 81 K CA 0.000 56.297 56.287 0.017 0.000 0.838 81 K CB 0.000 32.508 32.500 0.013 0.000 1.064 82 K N 1.991 122.405 120.400 0.023 0.000 2.250 82 K HA 0.156 4.497 4.320 0.036 0.000 0.285 82 K C -0.088 176.525 176.600 0.021 0.000 1.097 82 K CA -0.381 55.923 56.287 0.029 0.000 0.913 82 K CB -0.613 31.907 32.500 0.032 0.000 1.179 82 K HN 0.142 8.404 8.250 0.020 0.000 0.462 83 R N 3.342 123.852 120.500 0.017 0.000 2.580 83 R HA -0.038 4.308 4.340 0.010 0.000 0.267 83 R C 0.401 176.707 176.300 0.011 0.000 1.125 83 R CA 0.032 56.138 56.100 0.010 0.000 1.188 83 R CB 0.872 31.173 30.300 0.002 0.000 1.155 83 R HN 0.101 8.382 8.270 0.019 0.000 0.586 84 A N 1.404 124.229 122.820 0.008 0.000 1.837 84 A HA -0.188 4.141 4.320 0.015 0.000 0.216 84 A C -0.385 177.204 177.584 0.008 0.000 1.210 84 A CA 1.928 53.971 52.037 0.010 0.000 0.632 84 A CB -0.365 18.640 19.000 0.008 0.000 0.843 84 A HN 0.288 8.441 8.150 0.005 0.000 0.448 85 E N -1.412 118.786 120.200 -0.002 0.000 2.558 85 E HA -0.175 4.175 4.350 -0.001 0.000 0.255 85 E C -0.671 175.909 176.600 -0.034 0.000 0.968 85 E CA 0.688 57.079 56.400 -0.015 0.000 0.939 85 E CB -0.058 29.626 29.700 -0.027 0.000 0.921 85 E HN 0.173 8.531 8.360 -0.004 0.000 0.477 86 T N -0.292 114.243 114.554 -0.031 0.000 2.754 86 T HA 0.116 4.403 4.350 -0.105 0.000 0.296 86 T C -0.660 174.015 174.700 -0.042 0.000 1.205 86 T CA -1.579 60.501 62.100 -0.034 0.000 1.009 86 T CB 1.502 70.413 68.868 0.071 0.000 1.368 86 T HN -0.077 8.157 8.240 -0.010 0.000 0.509 87 W N 1.570 122.888 121.300 0.029 0.000 2.489 87 W HA -0.123 4.547 4.660 0.016 0.000 0.327 87 W C -0.297 176.229 176.519 0.010 0.000 1.436 87 W CA 0.887 58.244 57.345 0.020 0.000 1.315 87 W CB -0.180 29.294 29.460 0.024 0.000 1.373 87 W HN 0.001 8.337 8.180 0.261 0.000 0.557 88 V N -0.821 119.204 119.914 0.185 0.000 2.881 88 V HA 0.344 4.536 4.120 0.121 0.000 0.316 88 V C 0.658 176.811 176.094 0.098 0.000 1.070 88 V CA -3.710 58.659 62.300 0.116 0.000 0.976 88 V CB 3.708 35.575 31.823 0.074 0.000 1.038 88 V HN -0.353 7.915 8.190 0.129 0.000 0.446 89 Q N 2.957 122.801 119.800 0.075 0.000 2.082 89 Q HA -0.509 3.868 4.340 0.062 0.000 0.211 89 Q C 1.383 177.399 176.000 0.026 0.000 1.002 89 Q CA 4.085 59.921 55.803 0.054 0.000 0.868 89 Q CB -0.513 28.252 28.738 0.045 0.000 0.931 89 Q HN 0.666 8.980 8.270 0.073 0.000 0.414 90 D N -2.779 117.626 120.400 0.007 0.000 2.137 90 D HA -0.361 4.274 4.640 -0.007 0.000 0.189 90 D C 2.534 178.740 176.300 -0.157 0.000 0.998 90 D CA 3.567 57.540 54.000 -0.044 0.000 0.839 90 D CB -0.867 39.932 40.800 -0.001 0.000 0.962 90 D HN 0.340 8.732 8.370 0.032 -0.003 0.446 91 E N 0.443 120.486 120.200 -0.262 0.000 2.007 91 E HA -0.325 3.770 4.350 -0.426 0.000 0.194 91 E C 2.294 178.940 176.600 0.077 0.000 0.999 91 E CA 3.443 59.706 56.400 -0.229 0.000 0.811 91 E CB -0.492 29.096 29.700 -0.187 0.000 0.762 91 E HN -0.459 7.762 8.360 -0.232 0.000 0.450 92 T N 2.108 116.781 114.554 0.199 0.000 2.531 92 T HA -0.520 3.954 4.350 0.206 0.000 0.261 92 T C 1.993 176.743 174.700 0.084 0.000 1.141 92 T CA 4.036 66.238 62.100 0.169 0.000 1.176 92 T CB -0.630 68.310 68.868 0.119 0.000 0.863 92 T HN -0.039 8.335 8.240 0.223 0.000 0.424 93 R N 0.700 121.221 120.500 0.035 0.000 2.113 93 R HA -0.491 3.856 4.340 0.012 0.000 0.244 93 R C 2.361 178.607 176.300 -0.090 0.000 1.142 93 R CA 3.427 59.521 56.100 -0.011 0.000 0.953 93 R CB -0.049 30.239 30.300 -0.020 0.000 0.860 93 R HN -0.008 8.286 8.270 0.038 0.000 0.438 94 S N 0.059 115.680 115.700 -0.132 0.000 2.351 94 S HA -0.342 3.810 4.470 -0.530 0.000 0.220 94 S C 1.897 176.255 174.600 -0.403 0.000 1.035 94 S CA 3.622 61.602 58.200 -0.365 0.000 1.031 94 S CB -0.143 62.957 63.200 -0.167 0.000 0.928 94 S HN -0.527 7.657 8.310 -0.079 0.079 0.433 95 L N 1.730 122.984 121.223 0.051 0.000 2.054 95 L HA -0.443 4.196 4.340 0.498 0.000 0.220 95 L C 1.387 178.303 176.870 0.076 0.000 1.081 95 L CA 3.377 58.361 54.840 0.240 0.000 0.780 95 L CB -0.192 42.051 42.059 0.307 0.000 0.893 95 L HN 0.126 8.325 8.230 0.123 0.105 0.438 96 I N -3.475 117.133 120.570 0.063 0.000 2.286 96 I HA -0.595 3.701 4.170 0.210 0.000 0.248 96 I C 1.652 177.724 176.117 -0.075 0.000 1.115 96 I CA 3.996 65.351 61.300 0.092 0.000 1.392 96 I CB -0.350 37.731 38.000 0.135 0.000 1.065 96 I HN -0.486 7.767 8.210 0.072 0.000 0.418 97 M N 0.770 120.235 119.600 -0.225 0.000 2.065 97 M HA -0.505 3.873 4.480 -0.169 0.000 0.259 97 M C 2.132 178.290 176.300 -0.236 0.000 1.071 97 M CA 4.145 59.267 55.300 -0.297 0.000 1.109 97 M CB -0.247 32.058 32.600 -0.491 0.000 1.313 97 M HN -0.333 7.703 8.290 -0.260 0.099 0.408 98 F N -3.611 116.320 119.950 -0.032 0.000 2.161 98 F HA -0.394 4.115 4.527 -0.031 0.000 0.300 98 F C 2.344 178.071 175.800 -0.122 0.000 1.089 98 F CA 3.155 61.121 58.000 -0.057 0.000 1.282 98 F CB -1.305 37.666 39.000 -0.047 0.000 1.010 98 F HN -0.171 7.616 8.300 -0.856 0.000 0.485 99 R N -0.239 120.219 120.500 -0.071 0.000 2.060 99 R HA -0.294 3.861 4.340 -0.308 0.000 0.225 99 R C 1.707 177.892 176.300 -0.192 0.000 1.155 99 R CA 2.434 58.343 56.100 -0.318 0.000 0.930 99 R CB -0.174 29.668 30.300 -0.764 0.000 0.829 99 R HN -0.370 7.766 8.270 -0.072 0.091 0.433 100 R N -2.800 117.624 120.500 -0.126 0.000 2.198 100 R HA -0.375 3.935 4.340 -0.049 0.000 0.258 100 R C 2.133 178.412 176.300 -0.035 0.000 1.173 100 R CA 2.719 58.785 56.100 -0.056 0.000 0.991 100 R CB -0.956 29.323 30.300 -0.035 0.000 0.879 100 R HN 0.189 8.294 8.270 -0.116 0.095 0.460 101 G N -2.062 106.724 108.800 -0.024 0.000 2.396 101 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.214 101 G HA3 -0.062 3.912 3.960 0.024 0.000 0.214 101 G C 0.428 175.341 174.900 0.022 0.000 1.166 101 G CA 0.708 45.810 45.100 0.003 0.000 0.793 101 G HN -0.377 7.856 8.290 -0.033 0.037 0.533 102 M N -0.250 119.372 119.600 0.037 0.000 2.551 102 M HA 0.155 4.671 4.480 0.059 0.000 0.252 102 M C -0.195 176.195 176.300 0.150 0.000 1.219 102 M CA 0.130 55.475 55.300 0.075 0.000 0.978 102 M CB 0.190 32.835 32.600 0.075 0.000 1.533 102 M HN -0.421 7.795 8.290 0.023 0.088 0.474 103 D N 1.790 122.233 120.400 0.072 0.000 2.084 103 D HA -0.233 4.448 4.640 0.068 0.000 0.196 103 D C 1.765 178.145 176.300 0.134 0.000 0.985 103 D CA 4.480 58.521 54.000 0.070 0.000 0.826 103 D CB -0.071 40.717 40.800 -0.021 0.000 0.978 103 D HN -0.416 7.871 8.370 0.024 0.097 0.456 104 G N -1.760 107.092 108.800 0.086 0.000 2.626 104 G HA2 -0.304 3.690 3.960 0.055 0.000 0.224 104 G HA3 -0.304 3.699 3.960 0.072 0.000 0.224 104 G C 1.473 176.419 174.900 0.076 0.000 1.095 104 G CA 2.034 47.178 45.100 0.073 0.000 0.738 104 G HN 0.492 8.825 8.290 0.072 0.000 0.600 105 L N 0.205 121.481 121.223 0.089 0.000 2.034 105 L HA -0.299 4.048 4.340 0.012 0.000 0.203 105 L C 1.843 178.729 176.870 0.027 0.000 1.074 105 L CA 2.218 57.074 54.840 0.027 0.000 0.748 105 L CB -0.298 41.738 42.059 -0.039 0.000 0.905 105 L HN -0.850 7.290 8.230 0.115 0.159 0.439 106 F N -2.640 117.271 119.950 -0.065 0.000 2.135 106 F HA -0.437 4.245 4.527 -0.059 -0.191 0.300 106 F C 2.002 177.796 175.800 -0.011 0.000 1.074 106 F CA 3.386 61.351 58.000 -0.059 0.000 1.262 106 F CB -0.475 38.465 39.000 -0.100 0.000 1.013 106 F HN -0.673 7.831 8.300 0.340 0.000 0.489 107 N N -3.819 114.985 118.700 0.173 0.000 2.062 107 N HA -0.225 4.586 4.740 0.118 0.000 0.191 107 N C 1.880 177.426 175.510 0.060 0.000 1.042 107 N CA 2.639 55.752 53.050 0.104 0.000 0.845 107 N CB 0.418 38.950 38.487 0.075 0.000 1.024 107 N HN -0.856 7.611 8.380 0.183 0.023 0.424 108 T N 1.482 116.060 114.554 0.039 0.000 2.595 108 T HA -0.278 4.083 4.350 0.018 0.000 0.264 108 T C 0.975 175.679 174.700 0.006 0.000 1.058 108 T CA 3.466 65.576 62.100 0.017 0.000 1.166 108 T CB 0.150 69.022 68.868 0.008 0.000 0.863 108 T HN -0.617 7.650 8.240 0.045 0.000 0.415 109 S N 1.363 117.054 115.700 -0.016 0.000 2.455 109 S HA 0.017 4.474 4.470 -0.023 0.000 0.278 109 S C -0.661 173.928 174.600 -0.017 0.000 1.216 109 S CA 0.356 58.536 58.200 -0.035 0.000 1.055 109 S CB 0.458 63.608 63.200 -0.082 0.000 0.939 109 S HN -0.210 8.085 8.310 -0.024 0.000 0.494 110 K N 6.899 127.302 120.400 0.006 0.000 1.991 110 K HA -0.337 4.013 4.320 0.050 0.000 0.212 110 K C 1.010 177.632 176.600 0.037 0.000 1.049 110 K CA 1.956 58.262 56.287 0.032 0.000 0.932 110 K CB 0.192 32.710 32.500 0.030 0.000 0.717 110 K HN 0.324 8.575 8.250 0.002 0.000 0.441 111 S N -1.710 114.001 115.700 0.018 0.000 2.422 111 S HA 0.011 4.521 4.470 0.066 0.000 0.283 111 S C -0.255 174.337 174.600 -0.015 0.000 1.163 111 S CA -0.360 57.858 58.200 0.031 0.000 1.054 111 S CB 0.037 63.254 63.200 0.029 0.000 0.967 111 S HN -0.249 8.065 8.310 0.007 0.000 0.499 112 N N 7.626 126.329 118.700 0.004 0.000 2.466 112 N HA 0.120 4.646 4.740 -0.357 0.000 0.251 112 N C 0.480 176.028 175.510 0.063 0.000 1.164 112 N CA -0.065 52.876 53.050 -0.183 0.000 0.888 112 N CB -0.113 38.131 38.487 -0.406 0.000 1.177 112 N HN 0.475 8.918 8.380 0.106 0.000 0.498 113 K N 2.292 122.753 120.400 0.102 0.000 2.002 113 K HA -0.338 4.112 4.320 0.215 0.000 0.209 113 K C 1.597 178.289 176.600 0.152 0.000 1.048 113 K CA 3.236 59.616 56.287 0.154 0.000 0.930 113 K CB -0.081 32.481 32.500 0.103 0.000 0.714 113 K HN -0.236 7.943 8.250 0.058 0.106 0.438 114 H N -1.357 117.703 119.070 -0.016 0.000 2.256 114 H HA -0.264 4.291 4.556 -0.001 0.000 0.299 114 H C 2.305 177.598 175.328 -0.059 0.000 1.071 114 H CA 3.289 59.316 56.048 -0.034 0.000 1.280 114 H CB -0.450 29.272 29.762 -0.066 0.000 1.370 114 H HN 0.078 8.445 8.280 0.145 0.000 0.490 115 L N -2.206 118.913 121.223 -0.174 0.000 2.030 115 L HA -0.484 3.892 4.340 -0.282 -0.206 0.222 115 L C 2.375 179.121 176.870 -0.206 0.000 1.082 115 L CA 3.237 57.874 54.840 -0.338 0.000 0.785 115 L CB -0.806 40.766 42.059 -0.811 0.000 0.895 115 L HN -0.128 8.029 8.230 -0.121 0.000 0.439 116 W N -3.173 118.072 121.300 -0.093 0.000 2.342 116 W HA -0.450 4.254 4.660 0.073 0.000 0.297 116 W C 2.223 178.712 176.519 -0.049 0.000 1.213 116 W CA 3.153 60.501 57.345 0.005 0.000 1.251 116 W CB -0.272 29.213 29.460 0.041 0.000 1.136 116 W HN -0.286 7.891 8.180 -0.010 -0.002 0.526 117 E N -0.371 119.906 120.200 0.129 0.000 2.015 117 E HA -0.381 4.014 4.350 0.076 0.000 0.191 117 E C 2.599 179.144 176.600 -0.091 0.000 0.991 117 E CA 3.209 59.617 56.400 0.014 0.000 0.802 117 E CB -0.074 29.606 29.700 -0.033 0.000 0.759 117 E HN -0.120 8.184 8.360 0.101 0.116 0.447 118 Q N -1.107 118.537 119.800 -0.260 0.000 2.077 118 Q HA -0.333 3.867 4.340 -0.233 0.000 0.206 118 Q C 2.550 178.440 176.000 -0.184 0.000 0.989 118 Q CA 2.903 58.547 55.803 -0.266 0.000 0.853 118 Q CB -0.394 28.122 28.738 -0.369 0.000 0.907 118 Q HN 0.243 8.172 8.270 -0.391 0.106 0.418 119 I N 1.175 121.657 120.570 -0.146 0.000 2.076 119 I HA -0.603 3.391 4.170 -0.293 0.000 0.237 119 I C 2.008 178.054 176.117 -0.118 0.000 1.059 119 I CA 4.173 65.379 61.300 -0.158 0.000 1.317 119 I CB -0.139 37.826 38.000 -0.058 0.000 1.037 119 I HN 0.180 8.312 8.210 -0.130 0.000 0.398 120 S N -0.200 115.527 115.700 0.046 0.000 2.372 120 S HA -0.469 4.083 4.470 0.135 0.000 0.227 120 S C 2.320 176.921 174.600 0.001 0.000 1.044 120 S CA 3.130 61.380 58.200 0.084 0.000 1.050 120 S CB -0.325 62.953 63.200 0.131 0.000 0.901 120 S HN -0.214 8.167 8.310 0.118 0.000 0.447 121 S N 1.997 117.673 115.700 -0.040 0.000 2.368 121 S HA -0.338 4.118 4.470 -0.023 0.000 0.224 121 S C 1.873 176.415 174.600 -0.097 0.000 1.029 121 S CA 3.159 61.327 58.200 -0.054 0.000 0.988 121 S CB -0.095 63.069 63.200 -0.060 0.000 0.838 121 S HN -0.319 7.963 8.310 -0.042 0.003 0.462 122 K N 1.631 121.914 120.400 -0.195 0.000 1.973 122 K HA -0.316 3.889 4.320 -0.192 0.000 0.212 122 K C 2.489 178.899 176.600 -0.316 0.000 1.047 122 K CA 2.921 59.025 56.287 -0.305 0.000 0.937 122 K CB -0.169 32.019 32.500 -0.521 0.000 0.721 122 K HN -0.075 7.863 8.250 -0.206 0.189 0.440 123 M N -3.584 115.730 119.600 -0.476 0.000 2.195 123 M HA -0.344 4.138 4.480 0.004 0.000 0.260 123 M C 2.148 178.561 176.300 0.188 0.000 1.066 123 M CA 2.848 58.093 55.300 -0.092 0.000 1.089 123 M CB -0.686 32.000 32.600 0.144 0.000 1.377 123 M HN 0.169 8.095 8.290 -0.606 0.000 0.411 124 R N 0.107 120.663 120.500 0.093 0.000 2.062 124 R HA -0.197 4.497 4.340 0.229 -0.217 0.229 124 R C 2.578 178.929 176.300 0.084 0.000 1.128 124 R CA 2.815 58.993 56.100 0.129 0.000 0.960 124 R CB -0.052 30.283 30.300 0.059 0.000 0.855 124 R HN -0.359 7.800 8.270 -0.001 0.111 0.432 125 E N -0.427 119.789 120.200 0.027 0.000 2.086 125 E HA -0.388 3.955 4.350 -0.011 0.000 0.200 125 E C 2.290 178.895 176.600 0.008 0.000 1.012 125 E CA 2.822 59.223 56.400 0.002 0.000 0.812 125 E CB -0.472 29.219 29.700 -0.015 0.000 0.743 125 E HN 0.093 8.270 8.360 -0.003 0.181 0.453 126 K N -3.873 116.574 120.400 0.078 0.000 2.077 126 K HA -0.257 4.103 4.320 0.067 0.000 0.213 126 K C 1.106 177.613 176.600 -0.155 0.000 1.051 126 K CA 1.507 57.844 56.287 0.084 0.000 0.929 126 K CB 0.145 32.865 32.500 0.367 0.000 0.715 126 K HN -0.559 7.757 8.250 0.115 0.003 0.451 127 G N -3.242 105.372 108.800 -0.310 0.000 2.828 127 G HA2 -0.126 3.654 3.960 -0.299 0.000 0.226 127 G HA3 -0.126 3.447 3.960 -0.644 0.000 0.226 127 G C -1.283 173.106 174.900 -0.852 0.000 1.090 127 G CA -0.323 44.441 45.100 -0.559 0.000 1.035 127 G HN -0.311 7.837 8.290 -0.072 0.099 0.578 128 F N 0.029 119.980 119.950 0.001 0.000 2.610 128 F HA 0.203 4.712 4.527 -0.030 0.000 0.355 128 F C -1.590 174.185 175.800 -0.042 0.000 1.140 128 F CA -1.319 56.669 58.000 -0.021 0.000 1.037 128 F CB 1.679 40.674 39.000 -0.007 0.000 1.287 128 F HN -0.319 7.879 8.300 0.008 0.107 0.457 129 D N 4.409 124.848 120.400 0.065 0.000 2.348 129 D HA 0.014 4.668 4.640 0.024 0.000 0.259 129 D C -0.706 175.590 176.300 -0.007 0.000 1.296 129 D CA 0.584 54.596 54.000 0.019 0.000 0.931 129 D CB -0.025 40.770 40.800 -0.009 0.000 1.067 129 D HN 0.267 8.657 8.370 0.033 0.000 0.503 130 R N 4.894 125.392 120.500 -0.004 0.000 2.740 130 R HA 0.284 4.573 4.340 -0.084 0.000 0.273 130 R C -1.112 175.189 176.300 0.002 0.000 0.998 130 R CA -1.839 54.228 56.100 -0.054 0.000 0.900 130 R CB 3.580 33.789 30.300 -0.152 0.000 1.223 130 R HN -0.295 7.991 8.270 0.027 0.000 0.466 131 S N 1.678 117.383 115.700 0.008 0.000 2.632 131 S HA 0.338 4.827 4.470 0.033 0.000 0.271 131 S C -0.547 174.101 174.600 0.080 0.000 1.260 131 S CA -1.729 56.493 58.200 0.037 0.000 1.010 131 S CB 1.299 64.514 63.200 0.024 0.000 0.965 131 S HN 0.331 8.630 8.310 -0.018 0.000 0.534 132 P HA 0.010 4.522 4.420 0.154 0.000 0.216 132 P C 1.053 178.332 177.300 -0.035 0.000 1.153 132 P CA 2.104 65.245 63.100 0.068 0.000 0.844 132 P CB 0.183 31.914 31.700 0.051 0.000 0.787 133 D N -2.293 118.081 120.400 -0.044 0.000 2.133 133 D HA -0.311 4.228 4.640 -0.170 0.000 0.195 133 D C 1.922 178.209 176.300 -0.022 0.000 0.997 133 D CA 3.455 57.408 54.000 -0.078 0.000 0.840 133 D CB -0.486 40.294 40.800 -0.033 0.000 0.947 133 D HN 0.206 8.567 8.370 -0.015 0.000 0.452 134 M N -2.264 117.394 119.600 0.097 0.000 2.086 134 M HA -0.274 4.324 4.480 0.198 0.000 0.261 134 M C 2.353 178.864 176.300 0.351 0.000 1.067 134 M CA 2.805 58.258 55.300 0.256 0.000 1.116 134 M CB -0.815 31.991 32.600 0.344 0.000 1.348 134 M HN -0.104 8.235 8.290 0.090 0.005 0.407 135 C N -0.850 118.677 119.300 0.378 0.000 2.413 135 C HA -0.358 4.423 4.460 0.535 0.000 0.277 135 C C 2.325 177.411 174.990 0.160 0.000 1.265 135 C CA 4.163 63.435 59.018 0.424 0.000 1.752 135 C CB -1.551 26.514 27.740 0.542 0.000 1.998 135 C HN -0.299 8.042 8.230 0.308 0.073 0.489 136 T N 2.266 116.638 114.554 -0.304 0.000 2.770 136 T HA -0.396 3.478 4.350 -0.794 0.000 0.263 136 T C 1.572 176.243 174.700 -0.048 0.000 1.039 136 T CA 6.096 67.851 62.100 -0.575 0.000 1.142 136 T CB -0.302 68.025 68.868 -0.903 0.000 0.868 136 T HN -0.003 7.959 8.240 -0.288 0.105 0.435 137 D N 1.357 121.735 120.400 -0.038 0.000 2.084 137 D HA -0.288 4.356 4.640 0.007 0.000 0.194 137 D C 1.818 178.122 176.300 0.007 0.000 0.990 137 D CA 3.349 57.354 54.000 0.007 0.000 0.826 137 D CB 0.337 41.148 40.800 0.018 0.000 0.971 137 D HN -0.422 7.910 8.370 -0.064 0.000 0.453 138 K N 0.180 120.559 120.400 -0.036 0.000 2.063 138 K HA -0.272 3.918 4.320 -0.216 0.000 0.208 138 K C 1.927 178.463 176.600 -0.107 0.000 1.048 138 K CA 2.687 58.844 56.287 -0.217 0.000 0.928 138 K CB -0.364 31.718 32.500 -0.696 0.000 0.713 138 K HN 0.002 8.260 8.250 0.013 0.000 0.442 139 W N -0.915 120.322 121.300 -0.104 0.000 2.335 139 W HA -0.426 4.219 4.660 -0.025 0.000 0.311 139 W C 1.609 178.145 176.519 0.028 0.000 1.213 139 W CA 3.355 60.713 57.345 0.022 0.000 1.274 139 W CB 0.084 29.698 29.460 0.257 0.000 1.148 139 W HN -0.446 7.884 8.180 0.249 0.000 0.498 140 R N -2.150 118.406 120.500 0.093 0.000 2.094 140 R HA -0.597 3.718 4.340 -0.041 0.000 0.239 140 R C 2.321 178.531 176.300 -0.151 0.000 1.137 140 R CA 3.973 60.058 56.100 -0.024 0.000 0.943 140 R CB -0.524 29.814 30.300 0.063 0.000 0.850 140 R HN -0.246 8.179 8.270 0.258 0.000 0.433 141 N N -0.627 117.991 118.700 -0.138 0.000 2.120 141 N HA -0.227 4.431 4.740 -0.135 0.000 0.188 141 N C 2.154 177.503 175.510 -0.268 0.000 1.024 141 N CA 2.767 55.716 53.050 -0.169 0.000 0.852 141 N CB -0.324 38.074 38.487 -0.149 0.000 1.003 141 N HN -0.578 7.745 8.380 -0.095 0.000 0.424 142 L N -1.093 119.930 121.223 -0.335 0.000 2.043 142 L HA -0.441 3.567 4.340 -0.555 0.000 0.212 142 L C 2.195 178.788 176.870 -0.461 0.000 1.075 142 L CA 3.276 57.836 54.840 -0.466 0.000 0.752 142 L CB -0.271 41.582 42.059 -0.343 0.000 0.891 142 L HN -0.033 7.957 8.230 -0.288 0.067 0.432 143 L N -2.098 118.906 121.223 -0.366 0.000 2.005 143 L HA -0.466 3.918 4.340 0.073 0.000 0.207 143 L C 1.848 178.647 176.870 -0.119 0.000 1.072 143 L CA 3.159 57.884 54.840 -0.191 0.000 0.744 143 L CB -0.784 41.075 42.059 -0.333 0.000 0.895 143 L HN -0.265 7.576 8.230 -0.485 0.098 0.433 144 K N -1.428 118.882 120.400 -0.150 0.000 2.077 144 K HA -0.458 3.824 4.320 -0.063 0.000 0.213 144 K C 1.950 178.485 176.600 -0.107 0.000 1.051 144 K CA 3.389 59.616 56.287 -0.100 0.000 0.929 144 K CB -0.439 32.006 32.500 -0.092 0.000 0.715 144 K HN -0.414 7.728 8.250 -0.180 0.000 0.451 145 E N -3.956 116.122 120.200 -0.202 0.000 2.072 145 E HA -0.186 4.084 4.350 -0.133 0.000 0.190 145 E C 1.603 178.085 176.600 -0.196 0.000 0.982 145 E CA 1.738 58.000 56.400 -0.230 0.000 0.803 145 E CB 0.216 29.697 29.700 -0.365 0.000 0.755 145 E HN -0.686 7.511 8.360 -0.265 0.004 0.453 146 F N -2.573 117.294 119.950 -0.138 0.000 2.126 146 F HA -0.260 4.194 4.527 -0.120 0.000 0.299 146 F C 1.072 176.804 175.800 -0.113 0.000 1.096 146 F CA 1.796 59.714 58.000 -0.137 0.000 1.255 146 F CB -0.169 38.722 39.000 -0.182 0.000 0.997 146 F HN -0.734 7.284 8.300 -0.332 0.083 0.479 147 K N -0.575 119.871 120.400 0.076 0.000 2.578 147 K HA -0.325 4.006 4.320 0.019 0.000 0.279 147 K C -0.078 176.523 176.600 0.001 0.000 0.983 147 K CA 1.168 57.468 56.287 0.021 0.000 1.078 147 K CB 0.642 33.141 32.500 -0.002 0.000 0.852 147 K HN -0.254 8.018 8.250 0.053 0.009 0.490 148 K N 3.338 123.732 120.400 -0.010 0.000 2.417 148 K HA -0.028 4.466 4.320 -0.040 -0.198 0.196 148 K C 0.149 176.729 176.600 -0.032 0.000 1.023 148 K CA 0.625 56.895 56.287 -0.029 0.000 1.122 148 K CB 0.103 32.586 32.500 -0.030 0.000 0.850 148 K HN 0.216 8.461 8.250 -0.008 0.000 0.521 149 A N -2.315 120.493 122.820 -0.020 0.000 3.257 149 A HA 0.214 4.524 4.320 -0.017 0.000 0.308 149 A C -1.394 176.189 177.584 -0.001 0.000 1.175 149 A CA -0.527 51.502 52.037 -0.012 0.000 1.018 149 A CB -1.190 17.808 19.000 -0.005 0.000 1.088 149 A HN 0.035 8.083 8.150 -0.014 0.093 0.567 150 K N -0.019 120.373 120.400 -0.013 0.000 2.395 150 K HA 0.240 4.597 4.320 0.061 0.000 0.247 150 K C -0.024 176.581 176.600 0.008 0.000 0.973 150 K CA -0.956 55.344 56.287 0.022 0.000 0.828 150 K CB 2.011 34.518 32.500 0.011 0.000 1.272 150 K HN -0.619 7.549 8.250 -0.041 0.058 0.439 151 H N -1.197 117.883 119.070 0.017 0.000 2.289 151 H HA -0.241 4.328 4.556 0.021 0.000 0.294 151 H C -0.179 175.192 175.328 0.071 0.000 1.095 151 H CA 1.659 57.728 56.048 0.035 0.000 1.256 151 H CB -0.004 29.780 29.762 0.036 0.000 1.359 151 H HN 0.038 8.509 8.280 0.319 0.000 0.487 152 H N 0.251 118.602 119.070 -1.198 0.000 2.661 152 H HA 0.078 4.369 4.556 -0.442 0.000 0.290 152 H C -1.747 173.362 175.328 -0.365 0.000 1.082 152 H CA -0.366 55.230 56.048 -0.753 0.000 1.234 152 H CB -0.520 28.712 29.762 -0.883 0.000 1.387 152 H HN -0.480 6.857 8.280 -1.572 0.000 0.476 153 D N 7.804 127.901 120.400 -0.505 0.000 2.894 153 D HA 0.157 4.586 4.640 -0.351 0.000 0.273 153 D C -1.774 174.279 176.300 -0.411 0.000 1.328 153 D CA -0.808 52.965 54.000 -0.379 0.000 0.845 153 D CB 0.285 40.968 40.800 -0.196 0.000 1.072 153 D HN 0.349 8.488 8.370 -0.386 0.000 0.484 154 R N -0.205 119.860 120.500 -0.725 0.000 2.312 154 R HA 0.163 4.354 4.340 -0.250 0.000 0.310 154 R C -0.494 175.631 176.300 -0.292 0.000 1.064 154 R CA -0.566 55.282 56.100 -0.421 0.000 0.983 154 R CB -0.132 29.997 30.300 -0.285 0.000 1.139 154 R HN -0.467 6.882 8.270 -1.418 0.070 0.536 155 G N 4.043 112.751 108.800 -0.153 0.000 2.618 155 G HA2 -0.146 3.795 3.960 -0.031 0.000 0.234 155 G HA3 -0.146 3.797 3.960 -0.028 0.000 0.234 155 G C -1.890 172.988 174.900 -0.036 0.000 2.826 155 G CA -0.184 44.881 45.100 -0.058 0.000 0.836 155 G HN 0.354 8.557 8.290 -0.145 0.000 0.498 156 N N -0.635 118.045 118.700 -0.033 0.000 2.229 156 N HA 0.133 4.887 4.740 0.022 0.000 0.298 156 N C -0.770 174.736 175.510 -0.007 0.000 1.114 156 N CA -0.853 52.193 53.050 -0.005 0.000 0.776 156 N CB 1.165 39.645 38.487 -0.012 0.000 1.501 156 N HN -0.467 7.886 8.380 -0.045 0.000 0.474 157 G N 0.136 108.937 108.800 0.002 0.000 2.609 157 G HA2 0.136 4.089 3.960 -0.012 0.000 0.308 157 G HA3 0.136 4.095 3.960 -0.002 0.000 0.308 157 G C -0.705 174.183 174.900 -0.020 0.000 1.369 157 G CA -0.428 44.668 45.100 -0.008 0.000 0.958 157 G HN 0.041 8.342 8.290 0.018 0.000 0.499 158 S N 1.101 116.786 115.700 -0.025 0.000 2.654 158 S HA 0.229 4.672 4.470 -0.045 0.000 0.283 158 S C -0.808 173.776 174.600 -0.027 0.000 1.180 158 S CA -0.247 57.933 58.200 -0.033 0.000 1.021 158 S CB 0.960 64.141 63.200 -0.033 0.000 1.018 158 S HN 0.225 8.522 8.310 -0.021 0.000 0.532 159 A N 2.833 125.635 122.820 -0.030 0.000 2.566 159 A HA 0.107 4.418 4.320 -0.016 0.000 0.297 159 A C -1.627 175.946 177.584 -0.019 0.000 1.059 159 A CA -0.305 51.719 52.037 -0.021 0.000 0.691 159 A CB 0.808 19.797 19.000 -0.019 0.000 1.282 159 A HN 0.274 8.401 8.150 -0.038 0.000 0.401 160 K N 1.312 121.706 120.400 -0.010 0.000 2.344 160 K HA -0.079 4.236 4.320 -0.008 0.000 0.260 160 K C -0.818 175.783 176.600 0.001 0.000 0.988 160 K CA 0.370 56.654 56.287 -0.004 0.000 0.909 160 K CB 0.339 32.841 32.500 0.003 0.000 0.968 160 K HN 0.109 8.355 8.250 -0.008 0.000 0.505 161 M N -0.316 119.290 119.600 0.009 0.000 2.716 161 M HA 0.114 4.609 4.480 0.024 0.000 0.278 161 M C -1.083 175.245 176.300 0.047 0.000 1.281 161 M CA -0.609 54.704 55.300 0.022 0.000 0.814 161 M CB 2.582 35.187 32.600 0.009 0.000 1.719 161 M HN -0.158 8.137 8.290 0.009 0.000 0.457 162 S N -0.155 115.589 115.700 0.072 0.000 2.549 162 S HA 0.342 4.875 4.470 0.106 0.000 0.280 162 S C -2.106 172.555 174.600 0.102 0.000 1.109 162 S CA -0.420 57.849 58.200 0.114 0.000 0.905 162 S CB 1.210 64.501 63.200 0.151 0.000 1.081 162 S HN 0.107 8.456 8.310 0.064 0.000 0.477 163 Y N 3.365 123.638 120.300 -0.045 0.000 2.598 163 Y HA 0.348 4.590 4.550 -0.514 0.000 0.340 163 Y C -1.442 174.404 175.900 -0.090 0.000 1.038 163 Y CA -0.342 57.618 58.100 -0.233 0.000 1.100 163 Y CB 1.204 39.571 38.460 -0.155 0.000 1.281 163 Y HN 0.056 8.459 8.280 0.204 0.000 0.488 164 Y N 0.298 120.238 120.300 -0.599 0.000 2.779 164 Y HA 0.178 4.670 4.550 -0.096 0.000 0.340 164 Y C -2.391 173.249 175.900 -0.434 0.000 1.252 164 Y CA -1.669 56.240 58.100 -0.318 0.000 1.072 164 Y CB 1.224 39.573 38.460 -0.184 0.000 1.343 164 Y HN -0.057 6.901 8.280 -2.204 0.000 0.450 165 K N 0.796 121.235 120.400 0.064 0.000 2.270 165 K HA 0.270 4.557 4.320 -0.055 0.000 0.255 165 K C 0.100 176.743 176.600 0.072 0.000 0.936 165 K CA -0.777 55.528 56.287 0.030 0.000 0.809 165 K CB 1.291 33.826 32.500 0.059 0.000 1.131 165 K HN 0.114 8.450 8.250 0.143 0.000 0.427 166 E N 0.000 120.231 120.200 0.052 0.000 2.725 166 E HA 0.000 4.385 4.350 0.059 0.000 0.291 166 E CA 0.000 56.427 56.400 0.044 0.000 0.976 166 E CB 0.000 29.719 29.700 0.032 0.000 0.812 166 E HN 0.000 8.376 8.360 0.027 0.000 0.440