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 2kzs_1_A DATA FIRST_RESID 51 DATA SEQUENCE GSHMGKKCYK LENEKLFEEF LELCKMQTAD HPEVVPFLYN RQQRAHSLFL DATA SEQUENCE ASAEFCNILS RVLSRARSRP AKLYVYINEL CTVLKAHSAK KKLN 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 51 G HA2 0.000 nan 3.960 nan 0.000 0.244 51 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 51 G C 0.000 174.925 174.900 0.042 0.000 0.946 51 G CA 0.000 45.113 45.100 0.022 0.000 0.502 52 S N -1.022 114.715 115.700 0.062 0.000 2.931 52 S HA 0.198 4.725 4.470 0.095 0.000 0.251 52 S C -0.365 174.358 174.600 0.205 0.000 1.078 52 S CA 0.283 58.564 58.200 0.136 0.000 0.835 52 S CB 0.493 63.821 63.200 0.213 0.000 0.798 52 S HN 0.531 8.855 8.310 0.023 0.000 0.495 53 H N -1.638 117.435 119.070 0.004 0.000 3.085 53 H HA 0.170 4.727 4.556 0.002 0.000 0.356 53 H C -0.723 174.607 175.328 0.002 0.000 1.178 53 H CA 0.073 56.122 56.048 0.002 0.000 1.214 53 H CB 0.739 30.501 29.762 -0.001 0.000 1.881 53 H HN -0.752 7.524 8.280 -0.005 0.000 0.538 54 M N 2.079 121.656 119.600 -0.038 0.000 2.099 54 M HA -0.121 4.282 4.480 -0.128 0.000 0.262 54 M C 0.898 177.132 176.300 -0.110 0.000 1.067 54 M CA 1.319 56.566 55.300 -0.088 0.000 1.124 54 M CB 0.216 32.803 32.600 -0.021 0.000 1.353 54 M HN 0.681 9.002 8.290 0.052 0.000 0.410 55 G N -4.218 104.593 108.800 0.018 0.000 3.511 55 G HA2 -0.211 3.849 3.960 0.166 0.000 0.218 55 G HA3 -0.211 3.759 3.960 0.016 0.000 0.218 55 G C -1.286 173.689 174.900 0.125 0.000 1.001 55 G CA -0.414 44.737 45.100 0.084 0.000 0.877 55 G HN -0.120 8.224 8.290 0.090 0.000 0.450 56 K N 0.119 120.576 120.400 0.095 0.000 2.331 56 K HA 0.297 4.670 4.320 0.087 0.000 0.238 56 K C -1.068 175.591 176.600 0.098 0.000 1.058 56 K CA -1.380 54.963 56.287 0.094 0.000 0.871 56 K CB 1.964 34.518 32.500 0.090 0.000 1.292 56 K HN -0.298 7.997 8.250 0.075 0.000 0.470 57 K N 1.042 121.497 120.400 0.092 0.000 2.561 57 K HA -0.202 4.098 4.320 -0.033 0.000 0.280 57 K C -1.022 175.619 176.600 0.068 0.000 0.975 57 K CA 0.840 57.140 56.287 0.022 0.000 1.024 57 K CB 0.340 32.823 32.500 -0.028 0.000 0.883 57 K HN 0.233 8.539 8.250 0.094 0.000 0.496 58 C N -1.478 117.783 119.300 -0.064 0.000 2.366 58 C HA 0.205 4.849 4.460 0.168 -0.083 0.345 58 C C -0.526 174.381 174.990 -0.138 0.000 1.209 58 C CA -2.462 56.568 59.018 0.019 0.000 2.050 58 C CB 2.092 29.837 27.740 0.009 0.000 2.359 58 C HN 0.058 8.212 8.230 -0.127 0.000 0.527 59 Y N 1.173 121.464 120.300 -0.016 0.000 2.696 59 Y HA 0.155 4.693 4.550 -0.020 0.000 0.255 59 Y C 0.020 175.909 175.900 -0.017 0.000 1.103 59 Y CA -1.011 57.074 58.100 -0.025 0.000 1.126 59 Y CB -0.689 37.741 38.460 -0.050 0.000 1.197 59 Y HN 0.607 8.916 8.280 0.259 0.127 0.574 60 K N 1.695 122.154 120.400 0.098 0.000 2.015 60 K HA -0.348 4.213 4.320 0.098 -0.181 0.216 60 K C 1.047 177.695 176.600 0.081 0.000 1.052 60 K CA 3.329 59.666 56.287 0.084 0.000 0.937 60 K CB -0.617 31.918 32.500 0.059 0.000 0.719 60 K HN 0.109 8.396 8.250 0.061 0.000 0.446 61 L N -1.585 119.672 121.223 0.056 0.000 2.012 61 L HA -0.240 4.136 4.340 0.061 0.000 0.210 61 L C 2.246 179.149 176.870 0.056 0.000 1.073 61 L CA 3.656 58.527 54.840 0.052 0.000 0.748 61 L CB -0.572 41.505 42.059 0.029 0.000 0.891 61 L HN -0.035 8.218 8.230 0.038 0.000 0.431 62 E N -0.611 119.627 120.200 0.064 0.000 2.058 62 E HA -0.417 3.958 4.350 0.043 0.000 0.194 62 E C 2.378 178.986 176.600 0.014 0.000 0.997 62 E CA 3.649 60.086 56.400 0.062 0.000 0.801 62 E CB -0.303 29.486 29.700 0.148 0.000 0.746 62 E HN 0.370 8.770 8.360 0.067 0.000 0.450 63 N N -1.107 117.599 118.700 0.010 0.000 2.171 63 N HA -0.234 4.324 4.740 -0.304 0.000 0.184 63 N C 2.655 178.174 175.510 0.016 0.000 1.021 63 N CA 2.752 55.733 53.050 -0.115 0.000 0.854 63 N CB -0.542 37.934 38.487 -0.019 0.000 0.994 63 N HN 0.428 8.665 8.380 0.071 0.187 0.426 64 E N 0.887 121.160 120.200 0.122 0.000 2.048 64 E HA -0.366 4.149 4.350 0.276 0.000 0.202 64 E C 2.383 179.085 176.600 0.170 0.000 1.021 64 E CA 2.995 59.509 56.400 0.191 0.000 0.825 64 E CB -0.534 29.255 29.700 0.149 0.000 0.756 64 E HN 0.398 8.824 8.360 0.110 0.000 0.454 65 K N 0.003 120.457 120.400 0.089 0.000 2.009 65 K HA -0.226 4.322 4.320 0.057 -0.194 0.210 65 K C 2.603 179.221 176.600 0.031 0.000 1.049 65 K CA 2.770 59.089 56.287 0.053 0.000 0.929 65 K CB -0.029 32.490 32.500 0.032 0.000 0.714 65 K HN -0.262 8.034 8.250 0.076 0.000 0.440 66 L N -1.410 119.812 121.223 -0.001 0.000 2.043 66 L HA -0.439 3.887 4.340 -0.024 0.000 0.212 66 L C 2.354 179.236 176.870 0.020 0.000 1.075 66 L CA 3.003 57.820 54.840 -0.040 0.000 0.752 66 L CB -0.362 41.603 42.059 -0.156 0.000 0.891 66 L HN 0.471 8.572 8.230 -0.012 0.122 0.432 67 F N 0.729 120.602 119.950 -0.128 0.000 2.095 67 F HA -0.484 3.996 4.527 -0.078 0.000 0.298 67 F C 1.345 177.156 175.800 0.019 0.000 1.104 67 F CA 3.046 61.019 58.000 -0.046 0.000 1.232 67 F CB -0.248 38.775 39.000 0.038 0.000 0.987 67 F HN 0.501 8.753 8.300 0.111 0.115 0.475 68 E N -1.074 119.039 120.200 -0.145 0.000 2.077 68 E HA -0.466 3.599 4.350 -0.476 0.000 0.193 68 E C 2.526 179.032 176.600 -0.158 0.000 0.989 68 E CA 3.418 59.674 56.400 -0.240 0.000 0.800 68 E CB -0.462 29.194 29.700 -0.073 0.000 0.746 68 E HN 0.108 8.441 8.360 0.066 0.066 0.452 69 E N -0.828 119.336 120.200 -0.060 0.000 2.118 69 E HA -0.294 4.026 4.350 -0.049 0.000 0.195 69 E C 2.578 179.162 176.600 -0.027 0.000 0.992 69 E CA 3.092 59.472 56.400 -0.034 0.000 0.804 69 E CB -0.250 29.447 29.700 -0.005 0.000 0.741 69 E HN 0.525 8.662 8.360 -0.028 0.206 0.458 70 F N 1.009 120.861 119.950 -0.164 0.000 2.219 70 F HA -0.161 4.307 4.527 -0.098 0.000 0.294 70 F C 1.664 177.344 175.800 -0.201 0.000 1.086 70 F CA 2.974 60.889 58.000 -0.141 0.000 1.330 70 F CB 0.670 39.619 39.000 -0.086 0.000 1.047 70 F HN -0.263 7.976 8.300 0.102 0.122 0.495 71 L N 0.374 121.492 121.223 -0.175 0.000 1.970 71 L HA -0.539 3.662 4.340 -0.230 0.000 0.212 71 L C 1.994 178.721 176.870 -0.239 0.000 1.071 71 L CA 3.830 58.467 54.840 -0.338 0.000 0.751 71 L CB -0.484 41.129 42.059 -0.744 0.000 0.889 71 L HN 0.857 8.761 8.230 -0.237 0.184 0.432 72 E N -2.202 117.877 120.200 -0.202 0.000 2.085 72 E HA -0.397 3.891 4.350 -0.103 0.000 0.194 72 E C 2.740 179.257 176.600 -0.138 0.000 0.994 72 E CA 2.880 59.202 56.400 -0.130 0.000 0.801 72 E CB -0.536 29.107 29.700 -0.096 0.000 0.743 72 E HN 0.357 8.469 8.360 -0.221 0.115 0.453 73 L N 0.068 121.181 121.223 -0.183 0.000 1.990 73 L HA -0.321 3.923 4.340 -0.160 0.000 0.213 73 L C 1.632 178.354 176.870 -0.247 0.000 1.072 73 L CA 3.380 58.087 54.840 -0.222 0.000 0.755 73 L CB -0.267 41.608 42.059 -0.307 0.000 0.889 73 L HN -0.656 7.466 8.230 -0.180 0.000 0.432 74 C N -1.187 117.922 119.300 -0.319 0.000 2.413 74 C HA -0.563 3.741 4.460 -0.259 0.000 0.276 74 C C 1.756 176.691 174.990 -0.092 0.000 1.248 74 C CA 5.341 64.223 59.018 -0.226 0.000 1.742 74 C CB -0.997 26.637 27.740 -0.176 0.000 2.017 74 C HN 0.474 8.282 8.230 -0.386 0.191 0.481 75 K N -2.716 117.640 120.400 -0.074 0.000 2.281 75 K HA -0.264 4.061 4.320 0.010 0.000 0.203 75 K C 1.105 177.688 176.600 -0.029 0.000 1.046 75 K CA 2.496 58.768 56.287 -0.025 0.000 0.938 75 K CB -0.499 31.988 32.500 -0.022 0.000 0.737 75 K HN -0.153 7.960 8.250 -0.106 0.073 0.458 76 M N -3.947 115.616 119.600 -0.061 0.000 2.357 76 M HA -0.113 4.345 4.480 -0.036 0.000 0.266 76 M C 1.496 177.764 176.300 -0.053 0.000 1.095 76 M CA 2.549 57.816 55.300 -0.055 0.000 1.156 76 M CB 1.101 33.658 32.600 -0.071 0.000 1.365 76 M HN -0.396 7.641 8.290 -0.092 0.198 0.447 77 Q N -6.323 113.431 119.800 -0.077 0.000 2.317 77 Q HA 0.180 4.482 4.340 -0.063 0.000 0.220 77 Q C 1.311 177.286 176.000 -0.042 0.000 0.873 77 Q CA 0.746 56.499 55.803 -0.084 0.000 0.936 77 Q CB 1.968 30.616 28.738 -0.148 0.000 1.105 77 Q HN -0.416 7.695 8.270 -0.102 0.098 0.520 78 T N -1.980 112.584 114.554 0.017 0.000 3.221 78 T HA 0.299 4.787 4.350 0.231 0.000 0.246 78 T C 0.349 175.143 174.700 0.156 0.000 0.952 78 T CA -1.786 60.415 62.100 0.168 0.000 0.994 78 T CB 0.232 69.263 68.868 0.272 0.000 1.127 78 T HN 0.233 8.369 8.240 -0.006 0.101 0.549 79 A N 3.866 126.740 122.820 0.089 0.000 1.986 79 A HA -0.288 4.062 4.320 0.050 0.000 0.220 79 A C 0.859 178.474 177.584 0.052 0.000 1.171 79 A CA 2.671 54.743 52.037 0.059 0.000 0.640 79 A CB -0.594 18.426 19.000 0.032 0.000 0.811 79 A HN 0.128 8.239 8.150 0.060 0.076 0.451 80 D N -3.793 116.654 120.400 0.079 0.000 2.269 80 D HA -0.165 4.435 4.640 -0.067 0.000 0.208 80 D C 0.025 176.191 176.300 -0.223 0.000 0.963 80 D CA 1.149 55.130 54.000 -0.032 0.000 0.864 80 D CB 0.559 41.385 40.800 0.044 0.000 0.936 80 D HN 0.361 8.797 8.370 0.137 0.016 0.505 81 H N -2.619 116.517 119.070 0.110 0.000 2.379 81 H HA 0.431 5.018 4.556 0.052 0.000 0.229 81 H C -1.531 173.863 175.328 0.110 0.000 1.423 81 H CA -2.409 53.691 56.048 0.087 0.000 1.375 81 H CB 0.778 30.568 29.762 0.047 0.000 1.592 81 H HN -0.301 7.918 8.280 0.235 0.202 0.507 82 P HA -0.029 4.467 4.420 0.126 0.000 0.230 82 P C 0.669 178.059 177.300 0.149 0.000 1.158 82 P CA 1.115 64.289 63.100 0.124 0.000 0.769 82 P CB 0.222 31.966 31.700 0.074 0.000 0.807 83 E N -2.261 118.042 120.200 0.170 0.000 2.358 83 E HA -0.170 4.273 4.350 0.154 0.000 0.195 83 E C 1.296 178.058 176.600 0.271 0.000 1.010 83 E CA 1.896 58.407 56.400 0.185 0.000 0.856 83 E CB -1.050 28.746 29.700 0.160 0.000 0.795 83 E HN 0.131 8.527 8.360 0.166 0.063 0.504 84 V N 1.097 121.185 119.914 0.290 0.000 2.407 84 V HA -0.415 3.934 4.120 0.382 0.000 0.248 84 V C 1.766 178.040 176.094 0.300 0.000 1.055 84 V CA 4.235 66.721 62.300 0.311 0.000 1.049 84 V CB -0.133 31.854 31.823 0.273 0.000 0.662 84 V HN -0.203 7.971 8.190 0.278 0.183 0.455 85 V N -0.606 119.454 119.914 0.242 0.000 2.261 85 V HA -0.304 3.916 4.120 0.166 0.000 0.246 85 V C -0.345 175.956 176.094 0.346 0.000 1.047 85 V CA 6.529 68.958 62.300 0.215 0.000 1.015 85 V CB -2.718 29.191 31.823 0.143 0.000 0.642 85 V HN -0.308 8.012 8.190 0.216 0.000 0.446 86 P HA -0.282 4.382 4.420 0.406 0.000 0.216 86 P C 1.703 179.257 177.300 0.423 0.000 1.153 86 P CA 2.949 66.264 63.100 0.359 0.000 0.858 86 P CB -0.594 31.241 31.700 0.224 0.000 0.789 87 F N -1.733 118.341 119.950 0.207 0.000 2.234 87 F HA -0.263 4.352 4.527 0.147 0.000 0.299 87 F C 1.333 177.270 175.800 0.229 0.000 1.087 87 F CA 0.784 58.890 58.000 0.177 0.000 1.340 87 F CB -0.588 38.492 39.000 0.134 0.000 1.031 87 F HN 0.040 8.540 8.300 0.467 0.081 0.500 88 L N 0.290 121.774 121.223 0.434 0.000 2.044 88 L HA -0.494 3.988 4.340 0.237 0.000 0.205 88 L C 2.032 179.267 176.870 0.608 0.000 1.075 88 L CA 3.241 58.331 54.840 0.417 0.000 0.747 88 L CB -0.289 42.035 42.059 0.441 0.000 0.903 88 L HN -0.049 8.280 8.230 0.446 0.169 0.435 89 Y N -0.920 119.721 120.300 0.567 0.000 2.097 89 Y HA -0.535 4.552 4.550 0.895 0.000 0.282 89 Y C 2.026 178.092 175.900 0.278 0.000 1.152 89 Y CA 3.111 61.531 58.100 0.533 0.000 1.136 89 Y CB -0.611 38.057 38.460 0.348 0.000 0.975 89 Y HN 0.846 9.379 8.280 0.625 0.122 0.498 90 N N -1.431 117.538 118.700 0.448 0.000 2.018 90 N HA -0.446 4.417 4.740 0.205 0.000 0.196 90 N C 2.189 177.823 175.510 0.207 0.000 1.043 90 N CA 3.688 56.904 53.050 0.276 0.000 0.856 90 N CB -0.033 38.622 38.487 0.280 0.000 1.042 90 N HN 0.364 8.924 8.380 0.498 0.119 0.423 91 R N -0.954 119.683 120.500 0.228 0.000 2.113 91 R HA -0.405 4.000 4.340 0.107 0.000 0.244 91 R C 2.460 178.747 176.300 -0.022 0.000 1.142 91 R CA 2.825 58.985 56.100 0.100 0.000 0.953 91 R CB -0.655 29.676 30.300 0.051 0.000 0.860 91 R HN -0.209 8.260 8.270 0.331 0.000 0.438 92 Q N -1.855 117.882 119.800 -0.105 0.000 2.046 92 Q HA -0.255 3.848 4.340 -0.394 0.000 0.200 92 Q C 2.918 178.839 176.000 -0.132 0.000 0.975 92 Q CA 2.914 58.518 55.803 -0.333 0.000 0.836 92 Q CB -0.005 28.160 28.738 -0.956 0.000 0.896 92 Q HN -0.010 8.253 8.270 -0.012 0.000 0.428 93 Q N -1.148 118.668 119.800 0.026 0.000 2.124 93 Q HA -0.272 4.106 4.340 0.064 0.000 0.202 93 Q C 1.655 177.670 176.000 0.025 0.000 0.977 93 Q CA 2.457 58.300 55.803 0.066 0.000 0.850 93 Q CB -0.054 28.755 28.738 0.119 0.000 0.901 93 Q HN 0.469 8.686 8.270 0.109 0.119 0.429 94 R N -6.544 113.969 120.500 0.022 0.000 2.317 94 R HA 0.079 4.419 4.340 0.000 0.000 0.208 94 R C -0.361 175.931 176.300 -0.012 0.000 0.914 94 R CA -0.571 55.533 56.100 0.007 0.000 1.060 94 R CB 0.443 30.758 30.300 0.025 0.000 1.015 94 R HN -0.059 8.214 8.270 0.038 0.020 0.498 95 A N 0.395 123.204 122.820 -0.019 0.000 2.280 95 A HA -0.094 4.227 4.320 0.002 0.000 0.268 95 A C -0.825 176.796 177.584 0.062 0.000 1.111 95 A CA -1.071 50.972 52.037 0.009 0.000 0.814 95 A CB 1.188 20.182 19.000 -0.010 0.000 1.093 95 A HN -0.503 7.424 8.150 -0.033 0.203 0.498 96 H N 0.424 119.533 119.070 0.064 0.000 2.955 96 H HA 0.040 4.618 4.556 0.037 0.000 0.290 96 H C 1.185 176.560 175.328 0.079 0.000 1.047 96 H CA 0.159 56.252 56.048 0.074 0.000 1.484 96 H CB 0.797 30.613 29.762 0.090 0.000 1.501 96 H HN 0.327 8.658 8.280 0.260 0.105 0.521 97 S N 8.128 123.985 115.700 0.261 0.000 2.387 97 S HA -0.341 4.189 4.470 0.099 0.000 0.230 97 S C 1.713 176.436 174.600 0.205 0.000 1.035 97 S CA 4.108 62.416 58.200 0.179 0.000 1.014 97 S CB -0.212 63.056 63.200 0.113 0.000 0.836 97 S HN 0.724 9.090 8.310 0.093 0.000 0.466 98 L N -0.251 121.179 121.223 0.345 0.000 2.046 98 L HA -0.337 4.045 4.340 0.071 0.000 0.208 98 L C 0.745 177.633 176.870 0.029 0.000 1.077 98 L CA 2.461 57.346 54.840 0.074 0.000 0.747 98 L CB -0.246 41.701 42.059 -0.186 0.000 0.896 98 L HN -0.597 8.119 8.230 0.816 0.004 0.432 99 F N -1.875 118.010 119.950 -0.109 0.000 2.146 99 F HA -0.286 4.155 4.527 -0.143 0.000 0.298 99 F C 1.958 177.735 175.800 -0.039 0.000 1.096 99 F CA 2.026 59.956 58.000 -0.117 0.000 1.275 99 F CB 0.624 39.545 39.000 -0.132 0.000 1.008 99 F HN -0.937 7.369 8.300 0.212 0.121 0.480 100 L N -2.055 118.987 121.223 -0.301 0.000 2.191 100 L HA -0.371 3.630 4.340 -0.565 0.000 0.212 100 L C 1.390 178.252 176.870 -0.013 0.000 1.103 100 L CA 2.634 57.307 54.840 -0.279 0.000 0.769 100 L CB -0.707 41.275 42.059 -0.127 0.000 0.908 100 L HN 0.638 8.753 8.230 -0.006 0.112 0.438 101 A N -5.885 116.934 122.820 -0.001 0.000 2.345 101 A HA 0.168 4.606 4.320 0.080 -0.070 0.225 101 A C -0.876 176.749 177.584 0.067 0.000 1.243 101 A CA -1.040 51.028 52.037 0.053 0.000 0.875 101 A CB 0.243 19.277 19.000 0.056 0.000 0.929 101 A HN -0.155 7.867 8.150 -0.001 0.127 0.502 102 S N -1.273 114.433 115.700 0.010 0.000 2.713 102 S HA 0.200 4.729 4.470 0.099 0.000 0.283 102 S C 0.625 175.259 174.600 0.056 0.000 1.161 102 S CA -2.335 55.895 58.200 0.050 0.000 0.999 102 S CB 1.348 64.567 63.200 0.031 0.000 1.039 102 S HN -0.310 7.725 8.310 -0.090 0.221 0.548 103 A N 2.263 125.135 122.820 0.087 0.000 1.940 103 A HA -0.310 3.780 4.320 -0.384 0.000 0.219 103 A C 1.483 178.959 177.584 -0.180 0.000 1.176 103 A CA 3.488 55.462 52.037 -0.106 0.000 0.631 103 A CB -0.405 18.605 19.000 0.016 0.000 0.814 103 A HN 0.914 9.137 8.150 0.123 0.000 0.446 104 E N -1.249 118.934 120.200 -0.028 0.000 2.058 104 E HA -0.333 4.030 4.350 0.022 0.000 0.194 104 E C 1.902 178.560 176.600 0.097 0.000 0.997 104 E CA 2.958 59.400 56.400 0.070 0.000 0.801 104 E CB -0.192 29.638 29.700 0.216 0.000 0.746 104 E HN -0.303 8.052 8.360 0.016 0.014 0.450 105 F N -0.230 119.518 119.950 -0.337 0.000 2.171 105 F HA -0.287 4.069 4.527 -0.286 0.000 0.300 105 F C 1.536 177.155 175.800 -0.301 0.000 1.090 105 F CA 1.899 59.594 58.000 -0.509 0.000 1.293 105 F CB -0.434 37.948 39.000 -1.031 0.000 1.013 105 F HN -0.664 7.533 8.300 -0.173 0.000 0.486 106 C N 0.778 119.877 119.300 -0.334 0.000 2.413 106 C HA -0.496 3.778 4.460 -0.456 -0.088 0.276 106 C C 2.008 176.783 174.990 -0.358 0.000 1.236 106 C CA 3.692 62.439 59.018 -0.452 0.000 1.735 106 C CB -0.042 27.228 27.740 -0.784 0.000 2.031 106 C HN -0.442 7.541 8.230 -0.266 0.088 0.474 107 N N 0.386 118.918 118.700 -0.279 0.000 2.036 107 N HA -0.329 4.299 4.740 -0.187 0.000 0.195 107 N C 2.608 178.046 175.510 -0.121 0.000 1.037 107 N CA 3.322 56.270 53.050 -0.171 0.000 0.855 107 N CB -0.109 38.320 38.487 -0.096 0.000 1.033 107 N HN -0.077 8.065 8.380 -0.292 0.063 0.423 108 I N 0.220 120.754 120.570 -0.059 0.000 2.226 108 I HA -0.530 3.642 4.170 0.003 0.000 0.245 108 I C 1.900 177.934 176.117 -0.138 0.000 1.100 108 I CA 4.457 65.750 61.300 -0.011 0.000 1.374 108 I CB 0.058 38.172 38.000 0.191 0.000 1.057 108 I HN 0.205 8.401 8.210 -0.022 0.000 0.413 109 L N -0.873 120.172 121.223 -0.296 0.000 1.994 109 L HA -0.499 3.594 4.340 -0.410 0.000 0.208 109 L C 1.911 178.628 176.870 -0.254 0.000 1.071 109 L CA 3.760 58.358 54.840 -0.402 0.000 0.745 109 L CB -0.321 41.339 42.059 -0.664 0.000 0.892 109 L HN 0.521 8.432 8.230 -0.340 0.116 0.431 110 S N -1.839 113.726 115.700 -0.225 0.000 2.383 110 S HA -0.403 3.985 4.470 -0.136 0.000 0.229 110 S C 1.939 176.455 174.600 -0.139 0.000 1.030 110 S CA 3.583 61.688 58.200 -0.158 0.000 1.002 110 S CB -0.113 62.996 63.200 -0.151 0.000 0.829 110 S HN 0.425 8.463 8.310 -0.262 0.115 0.467 111 R N 0.488 120.902 120.500 -0.144 0.000 2.082 111 R HA -0.349 3.915 4.340 -0.127 0.000 0.234 111 R C 2.346 178.516 176.300 -0.217 0.000 1.136 111 R CA 3.595 59.608 56.100 -0.143 0.000 0.935 111 R CB 0.068 30.306 30.300 -0.104 0.000 0.842 111 R HN -0.282 7.897 8.270 -0.147 0.003 0.430 112 V N -2.151 117.631 119.914 -0.220 0.000 2.358 112 V HA -0.412 3.350 4.120 -0.598 0.000 0.246 112 V C 1.939 177.938 176.094 -0.158 0.000 1.047 112 V CA 3.692 65.817 62.300 -0.292 0.000 1.035 112 V CB -0.312 31.412 31.823 -0.165 0.000 0.658 112 V HN -0.252 7.826 8.190 -0.186 0.000 0.452 113 L N 0.156 121.380 121.223 0.002 0.000 1.989 113 L HA -0.457 4.087 4.340 0.341 0.000 0.211 113 L C 2.040 178.888 176.870 -0.036 0.000 1.071 113 L CA 4.575 59.484 54.840 0.114 0.000 0.749 113 L CB -0.431 41.672 42.059 0.073 0.000 0.890 113 L HN 0.429 8.615 8.230 -0.073 0.000 0.431 114 S N -1.136 114.509 115.700 -0.092 0.000 2.370 114 S HA -0.390 4.040 4.470 -0.068 0.000 0.226 114 S C 2.375 176.894 174.600 -0.135 0.000 1.033 114 S CA 3.807 61.948 58.200 -0.098 0.000 1.011 114 S CB -0.340 62.804 63.200 -0.093 0.000 0.852 114 S HN -0.606 7.647 8.310 -0.096 0.000 0.457 115 R N 0.755 121.096 120.500 -0.266 0.000 2.075 115 R HA -0.275 3.960 4.340 -0.176 0.000 0.232 115 R C 2.193 178.353 176.300 -0.234 0.000 1.126 115 R CA 2.971 58.852 56.100 -0.364 0.000 0.963 115 R CB -0.119 29.678 30.300 -0.837 0.000 0.858 115 R HN -0.239 7.846 8.270 -0.308 0.000 0.435 116 A N -0.326 122.344 122.820 -0.250 0.000 1.933 116 A HA -0.147 4.587 4.320 0.452 -0.143 0.218 116 A C 1.835 179.435 177.584 0.027 0.000 1.175 116 A CA 2.613 54.710 52.037 0.100 0.000 0.628 116 A CB -0.463 18.611 19.000 0.123 0.000 0.814 116 A HN 0.643 8.382 8.150 -0.350 0.201 0.444 117 R N -3.668 116.815 120.500 -0.028 0.000 2.148 117 R HA -0.241 4.071 4.340 -0.047 0.000 0.227 117 R C 2.233 178.524 176.300 -0.015 0.000 1.103 117 R CA 2.601 58.681 56.100 -0.034 0.000 0.983 117 R CB -0.226 30.050 30.300 -0.040 0.000 0.874 117 R HN -0.072 8.170 8.270 -0.047 0.000 0.451 118 S N -2.715 112.984 115.700 -0.002 0.000 2.439 118 S HA -0.082 4.388 4.470 0.001 0.000 0.224 118 S C -0.028 174.596 174.600 0.040 0.000 1.029 118 S CA 2.071 60.278 58.200 0.012 0.000 0.946 118 S CB 0.748 63.953 63.200 0.008 0.000 0.797 118 S HN -0.795 7.372 8.310 -0.012 0.136 0.504 119 R N 0.382 120.938 120.500 0.094 0.000 2.585 119 R HA 0.409 4.781 4.340 0.053 0.000 0.278 119 R C -2.086 174.274 176.300 0.100 0.000 1.663 119 R CA -3.006 53.165 56.100 0.117 0.000 1.592 119 R CB 0.860 31.286 30.300 0.209 0.000 1.200 119 R HN 0.081 8.222 8.270 0.111 0.196 0.611 120 P HA -0.046 4.379 4.420 -0.082 -0.055 0.234 120 P C -0.336 176.859 177.300 -0.175 0.000 1.167 120 P CA 1.182 64.231 63.100 -0.084 0.000 0.763 120 P CB 0.201 31.848 31.700 -0.089 0.000 0.835 121 A N -2.306 120.437 122.820 -0.129 0.000 1.975 121 A HA -0.136 4.060 4.320 -0.207 0.000 0.215 121 A C 1.194 178.645 177.584 -0.222 0.000 1.170 121 A CA 1.579 53.519 52.037 -0.163 0.000 0.656 121 A CB -0.600 18.353 19.000 -0.078 0.000 0.821 121 A HN 0.217 8.272 8.150 -0.068 0.054 0.449 122 K N -1.459 118.812 120.400 -0.215 0.000 2.444 122 K HA -0.049 4.064 4.320 -0.345 0.000 0.193 122 K C 1.330 177.489 176.600 -0.734 0.000 1.024 122 K CA 0.661 56.683 56.287 -0.440 0.000 1.077 122 K CB -0.403 31.833 32.500 -0.439 0.000 0.833 122 K HN -0.744 7.331 8.250 -0.114 0.107 0.517 123 L N 1.498 122.513 121.223 -0.348 0.000 2.051 123 L HA -0.393 4.097 4.340 0.251 0.000 0.214 123 L C 0.941 177.743 176.870 -0.113 0.000 1.076 123 L CA 3.545 58.288 54.840 -0.162 0.000 0.758 123 L CB -0.401 41.465 42.059 -0.322 0.000 0.890 123 L HN -0.231 7.738 8.230 -0.255 0.108 0.433 124 Y N -4.150 116.077 120.300 -0.121 0.000 2.274 124 Y HA -0.332 4.190 4.550 -0.047 0.000 0.290 124 Y C 2.334 178.154 175.900 -0.133 0.000 1.145 124 Y CA 2.353 60.391 58.100 -0.102 0.000 1.203 124 Y CB -1.547 36.839 38.460 -0.122 0.000 0.984 124 Y HN -0.521 7.444 8.280 -0.511 0.008 0.533 125 V N 0.852 120.668 119.914 -0.163 0.000 2.343 125 V HA -0.492 3.575 4.120 -0.088 0.000 0.247 125 V C 1.755 177.815 176.094 -0.057 0.000 1.051 125 V CA 4.514 66.680 62.300 -0.224 0.000 1.036 125 V CB -0.617 30.900 31.823 -0.510 0.000 0.654 125 V HN -0.061 7.757 8.190 -0.338 0.169 0.451 126 Y N -1.287 119.105 120.300 0.153 0.000 2.220 126 Y HA -0.261 4.346 4.550 0.096 0.000 0.291 126 Y C 2.504 178.530 175.900 0.210 0.000 1.129 126 Y CA 1.845 60.057 58.100 0.186 0.000 1.161 126 Y CB -1.164 37.489 38.460 0.323 0.000 0.997 126 Y HN -0.440 7.437 8.280 -0.514 0.095 0.522 127 I N 0.476 121.346 120.570 0.499 0.000 2.142 127 I HA -0.683 3.779 4.170 0.487 0.000 0.240 127 I C 1.898 178.077 176.117 0.103 0.000 1.078 127 I CA 5.089 66.621 61.300 0.386 0.000 1.343 127 I CB -0.426 37.802 38.000 0.381 0.000 1.046 127 I HN 0.959 9.330 8.210 0.478 0.126 0.405 128 N N -0.843 117.892 118.700 0.060 0.000 2.166 128 N HA -0.372 4.287 4.740 -0.135 0.000 0.186 128 N C 2.399 177.894 175.510 -0.025 0.000 1.019 128 N CA 3.184 56.211 53.050 -0.039 0.000 0.856 128 N CB -0.236 38.238 38.487 -0.023 0.000 0.993 128 N HN 0.318 8.640 8.380 0.115 0.127 0.426 129 E N 1.357 121.581 120.200 0.040 0.000 2.023 129 E HA -0.282 4.085 4.350 0.029 0.000 0.196 129 E C 2.154 178.765 176.600 0.018 0.000 1.003 129 E CA 2.781 59.210 56.400 0.047 0.000 0.809 129 E CB -0.267 29.505 29.700 0.121 0.000 0.755 129 E HN 0.019 8.243 8.360 0.083 0.185 0.449 130 L N -0.077 121.154 121.223 0.013 0.000 2.079 130 L HA -0.269 4.127 4.340 0.092 0.000 0.210 130 L C 2.275 179.138 176.870 -0.011 0.000 1.081 130 L CA 3.252 58.105 54.840 0.021 0.000 0.752 130 L CB -0.188 41.828 42.059 -0.073 0.000 0.896 130 L HN 0.234 8.368 8.230 0.024 0.110 0.433 131 C N -0.875 118.374 119.300 -0.086 0.000 2.429 131 C HA -0.490 3.872 4.460 -0.163 0.000 0.277 131 C C 1.931 176.842 174.990 -0.131 0.000 1.262 131 C CA 4.485 63.391 59.018 -0.187 0.000 1.733 131 C CB -1.034 26.439 27.740 -0.444 0.000 2.010 131 C HN 0.513 8.693 8.230 -0.078 0.003 0.483 132 T N 3.132 117.624 114.554 -0.104 0.000 2.708 132 T HA -0.362 3.931 4.350 -0.095 0.000 0.266 132 T C 1.930 176.536 174.700 -0.158 0.000 1.037 132 T CA 5.029 67.069 62.100 -0.101 0.000 1.146 132 T CB -0.201 68.626 68.868 -0.069 0.000 0.865 132 T HN 0.128 8.122 8.240 -0.090 0.192 0.435 133 V N 2.616 122.460 119.914 -0.118 0.000 2.278 133 V HA -0.496 3.461 4.120 -0.272 0.000 0.251 133 V C 1.933 177.854 176.094 -0.287 0.000 1.062 133 V CA 5.045 67.253 62.300 -0.153 0.000 1.038 133 V CB -0.351 31.543 31.823 0.118 0.000 0.646 133 V HN 0.647 8.685 8.190 -0.055 0.119 0.447 134 L N -3.331 117.807 121.223 -0.141 0.000 2.217 134 L HA -0.338 3.925 4.340 -0.128 0.000 0.211 134 L C 2.163 178.934 176.870 -0.165 0.000 1.107 134 L CA 2.395 57.152 54.840 -0.139 0.000 0.783 134 L CB -0.770 41.230 42.059 -0.098 0.000 0.919 134 L HN 0.288 8.270 8.230 -0.082 0.198 0.442 135 K N -0.762 119.543 120.400 -0.159 0.000 2.148 135 K HA -0.194 4.081 4.320 -0.076 0.000 0.204 135 K C 2.537 179.008 176.600 -0.216 0.000 1.050 135 K CA 1.937 58.146 56.287 -0.130 0.000 0.942 135 K CB -0.584 31.864 32.500 -0.086 0.000 0.724 135 K HN 0.189 8.142 8.250 -0.148 0.209 0.446 136 A N -1.452 121.132 122.820 -0.392 0.000 1.930 136 A HA -0.085 4.022 4.320 -0.356 0.000 0.215 136 A C 0.650 177.861 177.584 -0.621 0.000 1.176 136 A CA 2.332 54.020 52.037 -0.582 0.000 0.632 136 A CB 0.267 18.720 19.000 -0.912 0.000 0.819 136 A HN 0.047 7.707 8.150 -0.413 0.242 0.445 137 H N -3.433 115.389 119.070 -0.414 0.000 2.534 137 H HA 0.467 4.811 4.556 -0.352 0.000 0.250 137 H C -1.424 173.744 175.328 -0.267 0.000 1.256 137 H CA -3.072 52.657 56.048 -0.531 0.000 1.000 137 H CB -1.058 27.854 29.762 -1.417 0.000 1.801 137 H HN -0.273 7.515 8.280 -0.665 0.092 0.569 138 S N 0.309 115.965 115.700 -0.073 0.000 2.565 138 S HA 0.057 4.489 4.470 0.001 0.038 0.274 138 S C -0.458 174.147 174.600 0.009 0.000 1.309 138 S CA -0.164 58.024 58.200 -0.019 0.000 1.043 138 S CB 1.113 64.287 63.200 -0.043 0.000 0.939 138 S HN -0.675 7.501 8.310 -0.118 0.063 0.504 139 A N 3.168 125.950 122.820 -0.063 0.000 1.840 139 A HA -0.113 4.007 4.320 -0.332 0.000 0.214 139 A C 0.322 177.811 177.584 -0.157 0.000 1.198 139 A CA 2.056 53.926 52.037 -0.278 0.000 0.608 139 A CB 0.507 19.208 19.000 -0.498 0.000 0.839 139 A HN 0.202 8.250 8.150 -0.053 0.071 0.443 140 K N -0.623 119.712 120.400 -0.107 0.000 2.540 140 K HA 0.136 4.420 4.320 -0.060 0.000 0.218 140 K C -0.888 175.687 176.600 -0.041 0.000 1.017 140 K CA -0.413 55.834 56.287 -0.067 0.000 1.029 140 K CB -1.187 31.275 32.500 -0.064 0.000 1.348 140 K HN 0.016 8.205 8.250 -0.102 0.000 0.508 141 K N 3.663 124.044 120.400 -0.032 0.000 2.760 141 K HA -0.000 4.308 4.320 -0.019 0.000 0.285 141 K C -0.185 176.404 176.600 -0.018 0.000 1.016 141 K CA 0.462 56.735 56.287 -0.023 0.000 1.087 141 K CB 0.926 33.410 32.500 -0.026 0.000 1.427 141 K HN 0.189 8.419 8.250 -0.032 0.000 0.524 142 K N -3.135 117.256 120.400 -0.015 0.000 2.824 142 K HA 0.015 4.327 4.320 -0.013 0.000 0.178 142 K C -0.881 175.712 176.600 -0.012 0.000 1.749 142 K CA 0.401 56.681 56.287 -0.012 0.000 1.342 142 K CB 1.741 34.235 32.500 -0.010 0.000 1.902 142 K HN 0.138 8.379 8.250 -0.015 0.000 0.618 143 L N -4.323 116.893 121.223 -0.011 0.000 1.768 143 L HA 0.023 4.354 4.340 -0.015 0.000 0.209 143 L C -2.802 174.065 176.870 -0.005 0.000 1.261 143 L CA 1.341 56.175 54.840 -0.010 0.000 1.367 143 L CB 0.658 42.712 42.059 -0.008 0.000 2.595 143 L HN -0.233 7.991 8.230 -0.010 0.000 0.489 144 N N 0.000 118.701 118.700 0.002 0.000 1.763 144 N HA 0.000 4.756 4.740 0.027 0.000 0.220 144 N CA 0.000 53.061 53.050 0.019 0.000 0.885 144 N CB 0.000 38.498 38.487 0.019 0.000 1.341 144 N HN 0.000 8.379 8.380 -0.002 0.000 0.667