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 2e5e_1_A DATA FIRST_RESID 21 DATA SEQUENCE AMAQNITARI GEPLVLKcKG APKKPPQRLE WKLNTGRTEA WKVLSPQGGG DATA SEQUENCE PWDSVARVLP NGSLFLPAVG IQDEGIFRcQ AMNRNGKETK SNYRVRVYQI DATA SEQUENCE P 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 21 A HA 0.000 4.289 4.320 -0.051 0.000 0.244 21 A C 0.000 177.565 177.584 -0.032 0.000 1.274 21 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 21 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 22 M N 0.551 120.131 119.600 -0.034 0.000 3.008 22 M HA 0.371 4.841 4.480 -0.016 0.000 0.271 22 M C -2.060 174.230 176.300 -0.017 0.000 1.265 22 M CA 0.363 55.652 55.300 -0.018 0.000 0.817 22 M CB 2.974 35.572 32.600 -0.004 0.000 1.638 22 M HN 0.041 8.303 8.290 -0.046 0.000 0.479 23 A N -0.076 122.749 122.820 0.007 0.000 2.585 23 A HA 0.294 4.895 4.320 0.047 -0.253 0.299 23 A C -2.188 175.429 177.584 0.054 0.000 1.047 23 A CA -0.202 51.852 52.037 0.028 0.000 0.723 23 A CB 2.150 21.145 19.000 -0.007 0.000 1.275 23 A HN 0.123 8.280 8.150 0.012 0.000 0.408 24 Q N 0.006 119.870 119.800 0.107 0.000 2.261 24 Q HA 0.152 4.523 4.340 0.052 0.000 0.252 24 Q C -0.567 175.467 176.000 0.058 0.000 0.915 24 Q CA -1.930 53.921 55.803 0.080 0.000 0.915 24 Q CB 1.904 30.692 28.738 0.084 0.000 1.204 24 Q HN 0.058 8.433 8.270 0.174 0.000 0.421 25 N N 1.840 120.560 118.700 0.032 0.000 2.406 25 N HA -0.000 4.755 4.740 0.025 0.000 0.251 25 N C -0.708 174.820 175.510 0.030 0.000 1.069 25 N CA 0.333 53.399 53.050 0.025 0.000 0.947 25 N CB 0.168 38.664 38.487 0.014 0.000 1.111 25 N HN 0.274 8.669 8.380 0.026 0.000 0.497 26 I N 5.732 126.328 120.570 0.043 0.000 2.466 26 I HA 0.232 4.428 4.170 0.045 0.000 0.289 26 I C -0.639 175.519 176.117 0.068 0.000 1.026 26 I CA -0.926 60.407 61.300 0.054 0.000 1.078 26 I CB 2.752 40.793 38.000 0.069 0.000 1.249 26 I HN 0.281 8.516 8.210 0.043 0.000 0.429 27 T N 5.433 120.034 114.554 0.078 0.000 2.882 27 T HA 0.239 4.650 4.350 0.102 0.000 0.287 27 T C -0.964 173.826 174.700 0.151 0.000 0.992 27 T CA -1.143 61.025 62.100 0.112 0.000 1.076 27 T CB 0.586 69.521 68.868 0.111 0.000 0.961 27 T HN 0.167 8.449 8.240 0.069 0.000 0.490 28 A N 3.980 126.914 122.820 0.189 0.000 2.566 28 A HA 0.330 4.727 4.320 0.128 0.000 0.292 28 A C -2.485 175.196 177.584 0.162 0.000 1.112 28 A CA -1.254 50.877 52.037 0.156 0.000 0.707 28 A CB 3.156 22.235 19.000 0.132 0.000 1.302 28 A HN 0.282 8.554 8.150 0.203 0.000 0.409 29 R N -0.119 120.365 120.500 -0.028 0.000 2.514 29 R HA 0.365 4.591 4.340 -0.189 0.000 0.301 29 R C -0.962 175.296 176.300 -0.070 0.000 0.962 29 R CA -2.053 53.913 56.100 -0.224 0.000 0.882 29 R CB 2.638 32.604 30.300 -0.557 0.000 1.143 29 R HN 0.183 8.440 8.270 -0.020 0.000 0.452 30 I N 1.029 121.583 120.570 -0.025 0.000 2.683 30 I HA -0.087 4.322 4.170 0.038 -0.217 0.286 30 I C 1.106 177.215 176.117 -0.012 0.000 1.175 30 I CA 1.075 62.383 61.300 0.013 0.000 1.429 30 I CB -0.695 37.328 38.000 0.038 0.000 1.371 30 I HN 0.410 8.615 8.210 -0.009 0.000 0.569 31 G N 5.152 113.955 108.800 0.005 0.000 2.184 31 G HA2 -0.455 3.504 3.960 -0.001 0.000 0.264 31 G HA3 -0.455 3.499 3.960 -0.009 0.000 0.264 31 G C -0.772 174.121 174.900 -0.012 0.000 0.975 31 G CA 0.002 45.099 45.100 -0.005 0.000 0.642 31 G HN 0.624 8.794 8.290 0.023 0.134 0.536 32 E N 1.832 122.025 120.200 -0.012 0.000 2.197 32 E HA 0.427 4.775 4.350 -0.003 0.000 0.281 32 E C -1.982 174.641 176.600 0.039 0.000 0.995 32 E CA -3.390 53.009 56.400 -0.003 0.000 0.808 32 E CB 1.175 30.852 29.700 -0.039 0.000 1.093 32 E HN -0.456 7.826 8.360 -0.011 0.072 0.394 33 P HA 0.319 4.983 4.420 0.055 -0.211 0.271 33 P C -1.099 176.343 177.300 0.236 0.000 1.216 33 P CA -0.138 63.064 63.100 0.169 0.000 0.776 33 P CB 0.632 32.530 31.700 0.330 0.000 0.881 34 L N 4.662 126.058 121.223 0.288 0.000 2.455 34 L HA 0.332 4.803 4.340 0.218 0.000 0.264 34 L C -1.662 175.435 176.870 0.378 0.000 0.968 34 L CA 0.177 55.178 54.840 0.268 0.000 0.827 34 L CB 4.519 46.699 42.059 0.202 0.000 1.317 34 L HN -0.102 8.263 8.230 0.225 0.000 0.407 35 V N 2.427 122.494 119.914 0.256 0.000 2.604 35 V HA 0.838 5.378 4.120 0.319 -0.228 0.305 35 V C -0.879 175.299 176.094 0.140 0.000 1.043 35 V CA -1.275 61.153 62.300 0.212 0.000 0.888 35 V CB 2.209 34.050 31.823 0.029 0.000 0.995 35 V HN 0.000 8.295 8.190 0.174 0.000 0.429 36 L N 6.548 127.864 121.223 0.155 0.000 2.424 36 L HA 0.469 4.856 4.340 0.078 0.000 0.258 36 L C -2.146 174.802 176.870 0.129 0.000 0.995 36 L CA -1.114 53.802 54.840 0.127 0.000 0.821 36 L CB 5.118 47.278 42.059 0.169 0.000 1.383 36 L HN 0.821 9.053 8.230 0.185 0.109 0.410 37 K N 1.280 121.736 120.400 0.093 0.000 2.265 37 K HA 0.230 4.619 4.320 0.116 0.000 0.267 37 K C -1.140 175.547 176.600 0.145 0.000 0.994 37 K CA -0.367 55.981 56.287 0.102 0.000 0.860 37 K CB 0.557 33.093 32.500 0.059 0.000 1.099 37 K HN 0.196 8.477 8.250 0.052 0.000 0.448 38 c N 7.979 126.694 118.600 0.192 0.000 2.621 38 c HA 0.271 5.000 4.570 0.265 0.000 0.272 38 c C -0.381 173.813 174.090 0.173 0.000 1.119 38 c CA -1.466 55.006 56.329 0.239 0.000 1.593 38 c CB -1.711 40.992 42.510 0.322 0.000 1.749 38 c HN 0.286 8.623 8.230 0.178 0.000 0.420 39 K N 4.574 125.053 120.400 0.133 0.000 2.202 39 K HA -0.188 4.187 4.320 0.092 0.000 0.238 39 K C 0.088 176.745 176.600 0.096 0.000 1.070 39 K CA 0.685 57.031 56.287 0.099 0.000 0.859 39 K CB 0.130 32.675 32.500 0.075 0.000 1.140 39 K HN -0.175 8.152 8.250 0.129 0.000 0.515 40 G N -3.039 105.805 108.800 0.073 0.000 3.675 40 G HA2 -0.179 3.814 3.960 0.055 0.000 0.206 40 G HA3 -0.179 3.822 3.960 0.068 0.000 0.206 40 G C -1.497 173.434 174.900 0.051 0.000 1.086 40 G CA -0.152 44.986 45.100 0.062 0.000 0.894 40 G HN 0.109 8.438 8.290 0.064 0.000 0.412 41 A N 3.593 126.446 122.820 0.055 0.000 2.515 41 A HA 0.174 4.521 4.320 0.044 0.000 0.263 41 A C -1.123 176.483 177.584 0.037 0.000 1.096 41 A CA -0.877 51.187 52.037 0.046 0.000 0.769 41 A CB -0.486 18.543 19.000 0.048 0.000 1.040 41 A HN 0.000 8.189 8.150 0.064 0.000 0.505 42 P HA -0.043 4.392 4.420 0.026 0.000 0.286 42 P C -0.400 176.915 177.300 0.024 0.000 1.278 42 P CA -0.745 62.370 63.100 0.026 0.000 0.785 42 P CB 0.751 32.464 31.700 0.022 0.000 1.269 43 K N -1.944 118.468 120.400 0.020 0.000 2.296 43 K HA -0.166 4.165 4.320 0.019 0.000 0.200 43 K C 0.429 177.040 176.600 0.017 0.000 1.048 43 K CA 0.948 57.246 56.287 0.018 0.000 0.966 43 K CB 0.245 32.754 32.500 0.015 0.000 0.754 43 K HN 0.157 8.418 8.250 0.019 0.000 0.466 44 K N -0.147 120.264 120.400 0.017 0.000 2.234 44 K HA -0.045 4.283 4.320 0.014 0.000 0.251 44 K C -2.022 174.588 176.600 0.018 0.000 1.011 44 K CA -0.848 55.449 56.287 0.016 0.000 0.889 44 K CB -0.503 32.007 32.500 0.016 0.000 1.011 44 K HN -0.632 7.595 8.250 0.018 0.034 0.505 45 P HA -0.035 4.395 4.420 0.016 0.000 0.271 45 P C -2.260 175.053 177.300 0.021 0.000 1.228 45 P CA -0.850 62.261 63.100 0.017 0.000 0.797 45 P CB -0.525 31.184 31.700 0.015 0.000 0.914 46 P HA -0.181 4.257 4.420 0.030 0.000 0.259 46 P C -0.899 176.418 177.300 0.028 0.000 1.211 46 P CA 0.601 63.717 63.100 0.027 0.000 0.810 46 P CB -0.035 31.680 31.700 0.025 0.000 0.815 47 Q N 2.967 122.786 119.800 0.032 0.000 2.189 47 Q HA 0.219 4.575 4.340 0.028 0.000 0.193 47 Q C 0.356 176.379 176.000 0.039 0.000 1.034 47 Q CA -0.786 55.036 55.803 0.032 0.000 1.062 47 Q CB 1.262 30.019 28.738 0.031 0.000 1.118 47 Q HN 0.043 8.333 8.270 0.034 0.000 0.569 48 R N -0.428 120.095 120.500 0.039 0.000 2.774 48 R HA -0.069 4.299 4.340 0.047 0.000 0.269 48 R C -1.333 175.002 176.300 0.059 0.000 1.068 48 R CA 0.896 57.024 56.100 0.047 0.000 1.180 48 R CB 0.674 30.999 30.300 0.043 0.000 1.077 48 R HN 0.344 8.635 8.270 0.034 0.000 0.513 49 L N -0.210 121.058 121.223 0.074 0.000 2.545 49 L HA 0.217 4.610 4.340 0.089 0.000 0.258 49 L C -2.845 174.100 176.870 0.125 0.000 0.942 49 L CA -0.155 54.744 54.840 0.099 0.000 0.855 49 L CB 4.054 46.181 42.059 0.113 0.000 1.374 49 L HN 0.335 8.609 8.230 0.072 0.000 0.411 50 E N 0.997 121.282 120.200 0.143 0.000 2.272 50 E HA 0.392 4.862 4.350 0.201 0.000 0.269 50 E C -2.657 174.085 176.600 0.237 0.000 0.877 50 E CA -1.866 54.643 56.400 0.182 0.000 0.755 50 E CB 2.915 32.699 29.700 0.140 0.000 1.192 50 E HN -0.021 8.413 8.360 0.123 0.000 0.422 51 W N 3.278 124.611 121.300 0.055 0.000 2.433 51 W HA 0.114 4.733 4.660 -0.068 0.000 0.315 51 W C -1.813 174.718 176.519 0.021 0.000 1.087 51 W CA -0.164 57.169 57.345 -0.019 0.000 1.205 51 W CB 1.712 31.081 29.460 -0.152 0.000 1.288 51 W HN 0.333 8.756 8.180 0.405 0.000 0.504 52 K N 3.169 123.317 120.400 -0.420 0.000 2.498 52 K HA 0.344 4.022 4.320 -1.071 0.000 0.254 52 K C -2.358 173.809 176.600 -0.721 0.000 0.933 52 K CA -1.012 54.848 56.287 -0.712 0.000 0.806 52 K CB 4.004 36.121 32.500 -0.638 0.000 1.301 52 K HN -0.111 7.725 8.250 -0.690 0.000 0.432 53 L N -2.743 118.093 121.223 -0.645 0.000 2.472 53 L HA 0.323 4.417 4.340 -0.410 0.000 0.260 53 L C -2.061 174.615 176.870 -0.324 0.000 0.963 53 L CA -0.720 53.883 54.840 -0.395 0.000 0.829 53 L CB 2.935 44.905 42.059 -0.148 0.000 1.348 53 L HN -0.069 7.655 8.230 -0.844 0.000 0.408 54 N N 1.817 120.357 118.700 -0.267 0.000 2.408 54 N HA 0.288 4.906 4.740 -0.202 0.000 0.280 54 N C -1.097 174.321 175.510 -0.154 0.000 1.002 54 N CA -0.008 52.919 53.050 -0.205 0.000 0.907 54 N CB 2.478 40.847 38.487 -0.196 0.000 1.161 54 N HN -0.069 8.146 8.380 -0.274 0.000 0.488 55 T N 5.605 120.098 114.554 -0.101 0.000 2.754 55 T HA 0.284 4.577 4.350 -0.094 0.000 0.296 55 T C 0.380 175.055 174.700 -0.040 0.000 1.205 55 T CA -1.140 60.915 62.100 -0.075 0.000 1.009 55 T CB 1.489 70.322 68.868 -0.058 0.000 1.368 55 T HN -0.453 7.736 8.240 -0.085 0.000 0.509 56 G N 0.277 109.060 108.800 -0.029 0.000 2.433 56 G HA2 -0.222 3.727 3.960 -0.019 0.000 0.216 56 G HA3 -0.222 3.732 3.960 -0.011 0.000 0.216 56 G C 0.585 175.488 174.900 0.004 0.000 1.186 56 G CA 1.386 46.478 45.100 -0.013 0.000 0.779 56 G HN 0.348 8.618 8.290 -0.035 0.000 0.543 57 R N -1.539 118.972 120.500 0.018 0.000 2.221 57 R HA 0.162 4.522 4.340 0.033 0.000 0.195 57 R C -1.084 175.253 176.300 0.061 0.000 0.956 57 R CA -0.050 56.072 56.100 0.036 0.000 1.064 57 R CB 1.312 31.635 30.300 0.038 0.000 1.049 57 R HN -0.214 8.065 8.270 0.015 0.000 0.534 58 T N -0.409 114.185 114.554 0.066 0.000 1.309 58 T HA -0.261 4.151 4.350 0.105 0.000 0.685 58 T C -0.837 173.949 174.700 0.144 0.000 0.967 58 T CA 1.127 63.294 62.100 0.112 0.000 3.630 58 T CB -0.499 68.449 68.868 0.134 0.000 2.070 58 T HN -0.122 8.145 8.240 0.045 0.000 0.393 59 E N 2.770 123.064 120.200 0.157 0.000 2.862 59 E HA 0.128 4.558 4.350 0.133 0.000 0.204 59 E C -1.466 175.249 176.600 0.191 0.000 0.966 59 E CA -0.330 56.159 56.400 0.149 0.000 1.257 59 E CB 0.775 30.544 29.700 0.115 0.000 1.053 59 E HN 0.377 8.835 8.360 0.164 0.000 0.487 60 A N -1.607 121.364 122.820 0.250 0.000 2.312 60 A HA 0.219 4.708 4.320 0.282 0.000 0.215 60 A C -0.972 176.739 177.584 0.211 0.000 1.256 60 A CA -0.127 52.081 52.037 0.286 0.000 0.966 60 A CB 0.781 20.048 19.000 0.445 0.000 1.053 60 A HN -0.079 8.227 8.150 0.261 0.000 0.510 61 W N 0.004 121.339 121.300 0.058 0.000 2.505 61 W HA -0.186 4.513 4.660 0.065 0.000 0.332 61 W C -1.527 174.982 176.519 -0.017 0.000 1.434 61 W CA 0.022 57.380 57.345 0.022 0.000 1.320 61 W CB -1.001 28.462 29.460 0.004 0.000 1.363 61 W HN -0.524 7.895 8.180 0.398 0.000 0.565 62 K N 5.624 126.084 120.400 0.101 0.000 2.443 62 K HA 0.073 4.246 4.320 -0.244 0.000 0.251 62 K C -1.643 174.971 176.600 0.024 0.000 0.972 62 K CA -1.808 54.414 56.287 -0.109 0.000 0.833 62 K CB 3.818 36.283 32.500 -0.058 0.000 1.317 62 K HN -0.367 8.093 8.250 0.351 0.000 0.441 63 V N 2.492 122.393 119.914 -0.021 0.000 2.368 63 V HA -0.045 4.178 4.120 0.172 0.000 0.266 63 V C -0.870 175.275 176.094 0.085 0.000 1.045 63 V CA -1.270 61.071 62.300 0.069 0.000 0.899 63 V CB 0.052 31.881 31.823 0.010 0.000 1.006 63 V HN 0.245 8.386 8.190 -0.082 0.000 0.470 64 L N 7.794 129.089 121.223 0.121 0.000 2.312 64 L HA 0.112 4.510 4.340 0.096 0.000 0.281 64 L C -0.769 176.153 176.870 0.088 0.000 1.070 64 L CA -0.980 53.920 54.840 0.101 0.000 0.805 64 L CB 0.147 42.264 42.059 0.096 0.000 1.174 64 L HN 0.281 8.618 8.230 0.178 0.000 0.434 65 S N 2.488 118.226 115.700 0.063 0.000 2.548 65 S HA 0.509 5.014 4.470 0.058 0.000 0.286 65 S C -1.524 173.100 174.600 0.040 0.000 1.098 65 S CA -2.631 55.599 58.200 0.050 0.000 0.930 65 S CB 2.036 65.258 63.200 0.037 0.000 1.070 65 S HN 0.213 8.557 8.310 0.057 0.000 0.480 66 P HA -0.029 4.409 4.420 0.031 0.000 0.230 66 P C -0.963 176.348 177.300 0.019 0.000 1.158 66 P CA 1.140 64.258 63.100 0.029 0.000 0.769 66 P CB 0.627 32.345 31.700 0.030 0.000 0.807 67 Q N -0.859 118.952 119.800 0.017 0.000 3.605 67 Q HA 0.175 4.519 4.340 0.007 0.000 0.222 67 Q C -1.415 174.589 176.000 0.008 0.000 0.915 67 Q CA -0.133 55.676 55.803 0.010 0.000 0.731 67 Q CB 0.662 29.406 28.738 0.010 0.000 1.423 67 Q HN -0.274 7.942 8.270 0.021 0.067 0.446 68 G N 0.321 109.124 108.800 0.005 0.000 2.350 68 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.305 68 G HA3 -0.061 3.902 3.960 0.005 0.000 0.305 68 G C -2.617 172.284 174.900 0.001 0.000 1.479 68 G CA 0.096 45.198 45.100 0.002 0.000 0.949 68 G HN -0.190 8.102 8.290 0.004 0.000 0.651 69 G N -3.406 105.391 108.800 -0.004 0.000 2.694 69 G HA2 0.368 4.331 3.960 0.006 0.000 0.290 69 G HA3 0.368 4.314 3.960 -0.023 0.000 0.290 69 G C -2.315 172.585 174.900 -0.000 0.000 1.386 69 G CA -0.317 44.779 45.100 -0.006 0.000 0.872 69 G HN -0.185 8.101 8.290 -0.006 0.000 0.475 70 G N -1.166 107.641 108.800 0.011 0.000 3.183 70 G HA2 0.456 4.417 3.960 0.002 0.000 0.247 70 G HA3 0.456 4.435 3.960 0.030 0.000 0.247 70 G C -1.649 173.261 174.900 0.016 0.000 1.211 70 G CA -0.402 44.708 45.100 0.016 0.000 0.835 70 G HN -0.225 8.075 8.290 0.017 0.000 0.604 71 P HA 0.014 4.437 4.420 0.006 0.000 0.215 71 P C 1.213 178.552 177.300 0.064 0.000 1.157 71 P CA 1.407 64.529 63.100 0.037 0.000 0.859 71 P CB 0.542 32.270 31.700 0.046 0.000 0.786 72 W N -0.139 121.114 121.300 -0.079 0.000 2.387 72 W HA -0.334 4.279 4.660 -0.077 0.000 0.272 72 W C 0.593 177.026 176.519 -0.145 0.000 1.224 72 W CA 2.619 59.901 57.345 -0.105 0.000 1.210 72 W CB -0.391 28.993 29.460 -0.126 0.000 1.125 72 W HN 0.062 8.391 8.180 0.249 0.000 0.572 73 D N -1.256 119.041 120.400 -0.171 0.000 2.182 73 D HA -0.309 4.179 4.640 -0.486 -0.139 0.201 73 D C 1.791 177.875 176.300 -0.360 0.000 0.986 73 D CA 3.427 57.236 54.000 -0.318 0.000 0.847 73 D CB -0.212 40.500 40.800 -0.146 0.000 0.942 73 D HN 0.061 8.277 8.370 0.000 0.154 0.467 74 S N -2.638 112.910 115.700 -0.253 0.000 2.470 74 S HA -0.099 4.246 4.470 -0.207 0.000 0.225 74 S C 1.061 175.496 174.600 -0.274 0.000 1.006 74 S CA 1.662 59.732 58.200 -0.216 0.000 0.934 74 S CB 0.211 63.336 63.200 -0.125 0.000 0.778 74 S HN -0.508 7.574 8.310 -0.179 0.121 0.517 75 V N -0.390 119.310 119.914 -0.355 0.000 2.649 75 V HA -0.109 3.873 4.120 -0.230 0.000 0.248 75 V C -1.395 174.359 176.094 -0.567 0.000 1.054 75 V CA 1.254 63.344 62.300 -0.351 0.000 1.073 75 V CB 0.912 32.631 31.823 -0.174 0.000 0.699 75 V HN -0.829 6.979 8.190 -0.372 0.159 0.463 76 A N -4.909 117.316 122.820 -0.992 0.000 2.577 76 A HA 0.436 4.455 4.320 -0.691 -0.114 0.297 76 A C -2.555 174.328 177.584 -1.168 0.000 1.060 76 A CA -0.484 50.920 52.037 -1.055 0.000 0.697 76 A CB 3.182 21.542 19.000 -1.066 0.000 1.281 76 A HN 0.103 7.477 8.150 -1.127 0.099 0.402 77 R N 0.132 120.235 120.500 -0.663 0.000 2.892 77 R HA 0.502 4.508 4.340 -0.557 0.000 0.265 77 R C -1.865 174.279 176.300 -0.259 0.000 1.025 77 R CA -2.157 53.673 56.100 -0.449 0.000 0.982 77 R CB 4.339 34.488 30.300 -0.252 0.000 1.185 77 R HN -0.335 7.640 8.270 -0.492 0.000 0.484 78 V N 1.434 121.258 119.914 -0.150 0.000 2.417 78 V HA 0.174 4.480 4.120 -0.008 -0.191 0.291 78 V C -0.548 175.542 176.094 -0.007 0.000 1.024 78 V CA -1.039 61.239 62.300 -0.036 0.000 0.861 78 V CB 0.914 32.740 31.823 0.004 0.000 0.985 78 V HN 0.312 8.408 8.190 -0.157 0.000 0.436 79 L N 6.559 127.795 121.223 0.022 0.000 2.452 79 L HA 0.211 4.556 4.340 0.008 0.000 0.267 79 L C 0.493 177.375 176.870 0.019 0.000 1.188 79 L CA -2.171 52.680 54.840 0.018 0.000 0.821 79 L CB -1.344 40.727 42.059 0.020 0.000 1.102 79 L HN -0.406 7.735 8.230 0.041 0.114 0.470 80 P HA -0.148 4.280 4.420 0.014 0.000 0.218 80 P C -0.562 176.750 177.300 0.021 0.000 1.146 80 P CA 1.948 65.056 63.100 0.013 0.000 0.820 80 P CB 0.054 31.758 31.700 0.006 0.000 0.778 81 N N -5.580 113.133 118.700 0.022 0.000 2.383 81 N HA -0.087 4.668 4.740 0.025 0.000 0.192 81 N C 0.399 175.935 175.510 0.044 0.000 1.141 81 N CA -0.305 52.761 53.050 0.028 0.000 0.851 81 N CB -0.782 37.718 38.487 0.020 0.000 0.976 81 N HN -0.280 8.065 8.380 0.018 0.046 0.465 82 G N 0.171 109.003 108.800 0.052 0.000 2.248 82 G HA2 -0.355 3.653 3.960 0.080 0.000 0.252 82 G HA3 -0.355 3.653 3.960 0.079 0.000 0.252 82 G C -1.534 173.425 174.900 0.098 0.000 1.085 82 G CA 0.360 45.507 45.100 0.077 0.000 0.845 82 G HN 0.571 8.681 8.290 0.044 0.206 0.494 83 S N -0.712 115.039 115.700 0.086 0.000 2.748 83 S HA 0.453 5.051 4.470 0.125 -0.053 0.299 83 S C -1.995 172.680 174.600 0.125 0.000 1.119 83 S CA -1.442 56.820 58.200 0.104 0.000 0.997 83 S CB 2.209 65.451 63.200 0.071 0.000 1.223 83 S HN -0.771 7.578 8.310 0.065 0.000 0.541 84 L N -1.158 120.154 121.223 0.149 0.000 2.543 84 L HA 0.523 5.121 4.340 0.085 -0.206 0.265 84 L C -2.398 174.598 176.870 0.211 0.000 0.945 84 L CA -0.170 54.763 54.840 0.154 0.000 0.869 84 L CB 4.495 46.692 42.059 0.230 0.000 1.294 84 L HN 0.484 8.802 8.230 0.147 0.000 0.405 85 F N 6.133 126.054 119.950 -0.048 0.000 2.529 85 F HA 0.883 5.611 4.527 0.000 -0.201 0.320 85 F C -2.913 172.834 175.800 -0.089 0.000 1.118 85 F CA -3.129 54.844 58.000 -0.045 0.000 0.915 85 F CB 4.303 43.272 39.000 -0.052 0.000 1.161 85 F HN 0.213 8.566 8.300 0.090 0.000 0.445 86 L N 6.495 127.416 121.223 -0.502 0.000 2.333 86 L HA 0.681 4.681 4.340 -0.567 0.000 0.280 86 L C -1.737 174.631 176.870 -0.836 0.000 1.004 86 L CA -3.589 50.915 54.840 -0.560 0.000 0.820 86 L CB 3.161 45.130 42.059 -0.149 0.000 1.247 86 L HN 0.335 8.517 8.230 -0.079 0.000 0.416 87 P HA -0.156 3.912 4.420 -0.587 0.000 0.217 87 P C -1.517 175.647 177.300 -0.228 0.000 1.148 87 P CA 1.299 64.109 63.100 -0.484 0.000 0.828 87 P CB 0.285 31.801 31.700 -0.308 0.000 0.783 88 A N -5.812 116.910 122.820 -0.164 0.000 2.522 88 A HA 0.085 4.398 4.320 -0.036 -0.014 0.290 88 A C -2.186 175.391 177.584 -0.012 0.000 1.047 88 A CA -0.245 51.757 52.037 -0.059 0.000 0.935 88 A CB 1.265 20.239 19.000 -0.043 0.000 1.451 88 A HN -0.465 7.547 8.150 -0.195 0.021 0.398 89 V N 4.825 124.757 119.914 0.030 0.000 2.439 89 V HA 0.009 4.463 4.120 0.114 -0.266 0.271 89 V C 0.308 176.450 176.094 0.080 0.000 1.040 89 V CA 0.374 62.728 62.300 0.091 0.000 1.002 89 V CB -0.015 31.891 31.823 0.139 0.000 1.000 89 V HN 0.190 8.290 8.190 0.029 0.108 0.477 90 G N 6.212 115.066 108.800 0.091 0.000 2.990 90 G HA2 0.328 4.324 3.960 0.060 0.000 0.208 90 G HA3 0.328 4.327 3.960 0.064 0.000 0.208 90 G C -0.283 174.669 174.900 0.086 0.000 1.334 90 G CA -1.383 43.762 45.100 0.074 0.000 1.024 90 G HN -0.521 8.012 8.290 0.111 -0.177 0.574 91 I N -3.841 116.772 120.570 0.071 0.000 2.394 91 I HA -0.350 3.983 4.170 0.062 -0.126 0.251 91 I C 1.718 177.879 176.117 0.072 0.000 1.136 91 I CA 2.889 64.228 61.300 0.064 0.000 1.425 91 I CB -0.071 37.960 38.000 0.052 0.000 1.079 91 I HN 0.116 8.363 8.210 0.062 0.000 0.425 92 Q N -1.199 118.656 119.800 0.090 0.000 2.224 92 Q HA -0.283 4.113 4.340 0.093 0.000 0.203 92 Q C 1.211 177.308 176.000 0.162 0.000 0.970 92 Q CA 3.117 58.988 55.803 0.113 0.000 0.865 92 Q CB -1.035 27.776 28.738 0.121 0.000 0.922 92 Q HN 0.048 8.351 8.270 0.086 0.019 0.445 93 D N -3.038 117.477 120.400 0.192 0.000 2.317 93 D HA -0.023 4.891 4.640 0.457 0.000 0.211 93 D C 0.133 176.505 176.300 0.121 0.000 0.966 93 D CA 0.875 55.060 54.000 0.307 0.000 0.876 93 D CB 0.279 41.287 40.800 0.347 0.000 0.927 93 D HN -0.598 7.737 8.370 0.159 0.130 0.519 94 E N -1.518 118.706 120.200 0.040 0.000 2.494 94 E HA -0.430 3.979 4.350 -0.056 -0.092 0.262 94 E C 0.635 177.119 176.600 -0.193 0.000 1.294 94 E CA 1.370 57.736 56.400 -0.056 0.000 1.062 94 E CB 0.432 30.125 29.700 -0.011 0.000 0.982 94 E HN -0.704 7.528 8.360 0.075 0.174 0.495 95 G N -2.847 105.834 108.800 -0.198 0.000 2.482 95 G HA2 -0.328 3.535 3.960 -0.162 0.000 0.214 95 G HA3 -0.328 3.480 3.960 -0.253 0.000 0.214 95 G C -2.401 172.284 174.900 -0.360 0.000 1.271 95 G CA -0.471 44.482 45.100 -0.245 0.000 0.944 95 G HN -0.215 7.994 8.290 -0.134 0.000 0.568 96 I N -0.318 120.022 120.570 -0.384 0.000 2.498 96 I HA 0.731 4.885 4.170 -0.336 -0.185 0.290 96 I C -1.167 174.697 176.117 -0.422 0.000 1.032 96 I CA -1.097 59.990 61.300 -0.356 0.000 1.073 96 I CB 2.512 40.388 38.000 -0.208 0.000 1.251 96 I HN -0.550 7.466 8.210 -0.324 0.000 0.426 97 F N 6.012 125.842 119.950 -0.198 0.000 2.399 97 F HA 0.282 4.498 4.527 -0.517 0.000 0.328 97 F C -1.141 174.301 175.800 -0.597 0.000 1.084 97 F CA -1.185 56.567 58.000 -0.414 0.000 1.053 97 F CB 2.804 41.651 39.000 -0.256 0.000 1.209 97 F HN 0.621 8.803 8.300 -0.196 0.000 0.502 98 R N -0.014 120.154 120.500 -0.553 0.000 2.651 98 R HA 0.889 5.057 4.340 -0.655 -0.221 0.278 98 R C -2.011 173.905 176.300 -0.640 0.000 1.010 98 R CA -1.386 54.360 56.100 -0.591 0.000 0.896 98 R CB 4.597 34.623 30.300 -0.457 0.000 1.211 98 R HN -0.035 7.802 8.270 -0.722 0.000 0.456 99 c N 2.736 121.071 118.600 -0.441 0.000 2.397 99 c HA 0.312 4.698 4.570 -0.307 0.000 0.343 99 c C -1.883 172.115 174.090 -0.153 0.000 1.188 99 c CA -0.328 55.853 56.329 -0.247 0.000 1.992 99 c CB 2.477 44.947 42.510 -0.066 0.000 2.358 99 c HN 0.013 7.979 8.230 -0.439 0.000 0.518 100 Q N 0.340 120.105 119.800 -0.058 0.000 2.472 100 Q HA 0.284 4.755 4.340 -0.039 -0.155 0.281 100 Q C -2.214 173.804 176.000 0.029 0.000 0.997 100 Q CA -0.420 55.365 55.803 -0.031 0.000 0.828 100 Q CB 4.490 33.192 28.738 -0.060 0.000 1.443 100 Q HN -0.023 8.248 8.270 0.002 0.000 0.390 101 A N 1.764 124.599 122.820 0.024 0.000 2.479 101 A HA 0.351 4.706 4.320 0.057 0.000 0.296 101 A C -2.637 174.965 177.584 0.031 0.000 1.121 101 A CA -1.300 50.761 52.037 0.040 0.000 0.743 101 A CB 3.470 22.495 19.000 0.042 0.000 1.323 101 A HN 0.427 8.652 8.150 0.007 -0.071 0.415 102 M N 1.071 120.693 119.600 0.036 0.000 2.106 102 M HA 0.319 4.907 4.480 0.023 -0.095 0.288 102 M C -1.998 174.319 176.300 0.027 0.000 0.941 102 M CA -0.200 55.117 55.300 0.029 0.000 0.934 102 M CB 2.070 34.690 32.600 0.034 0.000 1.551 102 M HN -0.097 8.219 8.290 0.043 0.000 0.437 103 N N 4.458 123.171 118.700 0.021 0.000 2.566 103 N HA 0.167 4.920 4.740 0.022 0.000 0.299 103 N C 0.941 176.461 175.510 0.017 0.000 1.277 103 N CA -0.613 52.449 53.050 0.020 0.000 0.965 103 N CB 1.912 40.409 38.487 0.017 0.000 1.142 103 N HN -0.153 8.324 8.380 0.018 -0.086 0.596 104 R N -0.903 119.606 120.500 0.015 0.000 2.115 104 R HA -0.209 4.140 4.340 0.014 0.000 0.230 104 R C 0.029 176.336 176.300 0.011 0.000 1.111 104 R CA 2.353 58.460 56.100 0.013 0.000 0.976 104 R CB -0.168 30.139 30.300 0.012 0.000 0.870 104 R HN 0.284 8.563 8.270 0.015 0.000 0.445 105 N N -3.322 115.384 118.700 0.011 0.000 2.405 105 N HA -0.022 4.722 4.740 0.008 0.000 0.175 105 N C -0.481 175.034 175.510 0.008 0.000 1.051 105 N CA 1.167 54.222 53.050 0.009 0.000 0.899 105 N CB 1.259 39.750 38.487 0.007 0.000 1.000 105 N HN -0.161 8.205 8.380 0.011 0.021 0.451 106 G N -1.719 107.086 108.800 0.010 0.000 2.327 106 G HA2 -0.280 3.687 3.960 0.011 0.000 0.159 106 G HA3 -0.280 3.684 3.960 0.007 0.000 0.159 106 G C -1.680 173.224 174.900 0.007 0.000 1.056 106 G CA -0.372 44.734 45.100 0.009 0.000 0.751 106 G HN -0.320 7.871 8.290 0.011 0.106 0.488 107 K N 0.196 120.602 120.400 0.009 0.000 2.258 107 K HA 0.150 4.472 4.320 0.004 0.000 0.284 107 K C -1.423 175.181 176.600 0.007 0.000 1.051 107 K CA -0.459 55.832 56.287 0.007 0.000 0.923 107 K CB 0.864 33.370 32.500 0.010 0.000 1.046 107 K HN -0.265 8.049 8.250 0.012 -0.056 0.474 108 E N 2.931 123.131 120.200 0.000 0.000 2.288 108 E HA 0.312 4.858 4.350 0.003 -0.195 0.268 108 E C -1.271 175.323 176.600 -0.010 0.000 0.885 108 E CA -2.206 54.191 56.400 -0.005 0.000 0.767 108 E CB 2.977 32.667 29.700 -0.017 0.000 1.220 108 E HN 0.062 8.420 8.360 -0.003 0.000 0.427 109 T N 0.674 115.221 114.554 -0.012 0.000 2.799 109 T HA -0.025 4.322 4.350 -0.006 0.000 0.286 109 T C -0.631 174.043 174.700 -0.043 0.000 0.973 109 T CA -0.735 61.358 62.100 -0.013 0.000 1.035 109 T CB 0.817 69.689 68.868 0.008 0.000 0.932 109 T HN 0.122 8.445 8.240 -0.009 -0.088 0.469 110 K N 7.792 128.168 120.400 -0.040 0.000 2.240 110 K HA 0.167 4.427 4.320 -0.099 0.000 0.271 110 K C -1.098 175.463 176.600 -0.065 0.000 1.018 110 K CA -0.430 55.817 56.287 -0.067 0.000 0.874 110 K CB 0.838 33.306 32.500 -0.052 0.000 1.098 110 K HN 0.349 8.587 8.250 -0.021 0.000 0.458 111 S N 3.962 119.580 115.700 -0.138 0.000 2.582 111 S HA 0.063 4.502 4.470 -0.053 0.000 0.296 111 S C -2.760 171.587 174.600 -0.420 0.000 1.118 111 S CA 0.316 58.417 58.200 -0.164 0.000 0.947 111 S CB 2.256 65.415 63.200 -0.069 0.000 1.131 111 S HN 0.214 8.414 8.310 -0.183 0.000 0.453 112 N N 3.201 121.722 118.700 -0.299 0.000 2.354 112 N HA 0.785 5.430 4.740 -0.513 -0.213 0.287 112 N C -1.242 174.215 175.510 -0.088 0.000 1.016 112 N CA -0.328 52.525 53.050 -0.329 0.000 0.871 112 N CB 3.051 41.432 38.487 -0.177 0.000 1.299 112 N HN 0.043 8.362 8.380 -0.102 0.000 0.482 113 Y N 3.390 123.680 120.300 -0.018 0.000 2.328 113 Y HA 0.382 4.935 4.550 0.005 0.000 0.337 113 Y C -1.011 174.867 175.900 -0.037 0.000 0.966 113 Y CA -3.018 55.088 58.100 0.010 0.000 1.136 113 Y CB 1.282 39.794 38.460 0.086 0.000 1.170 113 Y HN 1.038 9.097 8.280 -0.370 0.000 0.470 114 R N 3.979 124.546 120.500 0.111 0.000 2.234 114 R HA 0.154 4.459 4.340 -0.059 0.000 0.324 114 R C -1.815 174.495 176.300 0.018 0.000 1.054 114 R CA -0.780 55.325 56.100 0.009 0.000 0.912 114 R CB 0.665 30.965 30.300 0.001 0.000 1.030 114 R HN 0.717 9.039 8.270 0.139 0.032 0.455 115 V N 5.754 125.637 119.914 -0.051 0.000 2.540 115 V HA 0.626 4.956 4.120 0.046 -0.183 0.302 115 V C -1.976 174.103 176.094 -0.025 0.000 1.035 115 V CA -0.902 61.392 62.300 -0.011 0.000 0.873 115 V CB 2.792 34.613 31.823 -0.002 0.000 0.992 115 V HN 0.848 8.954 8.190 -0.139 0.000 0.428 116 R N 4.080 124.597 120.500 0.029 0.000 2.725 116 R HA 0.385 4.734 4.340 0.015 0.000 0.277 116 R C -2.277 174.077 176.300 0.091 0.000 0.987 116 R CA -1.761 54.361 56.100 0.037 0.000 0.901 116 R CB 3.930 34.243 30.300 0.023 0.000 1.207 116 R HN -0.168 8.136 8.270 0.057 0.000 0.463 117 V N 0.442 120.414 119.914 0.098 0.000 2.973 117 V HA 0.675 5.018 4.120 0.182 -0.114 0.314 117 V C -0.318 175.905 176.094 0.216 0.000 1.066 117 V CA -2.206 60.187 62.300 0.155 0.000 1.021 117 V CB 1.553 33.444 31.823 0.115 0.000 1.076 117 V HN -0.298 8.125 8.190 0.068 -0.192 0.462 118 Y N 2.514 122.829 120.300 0.025 0.000 2.009 118 Y HA -0.366 4.195 4.550 0.018 0.000 0.260 118 Y C 0.483 176.392 175.900 0.016 0.000 1.118 118 Y CA 2.363 60.475 58.100 0.020 0.000 1.087 118 Y CB -0.358 38.115 38.460 0.022 0.000 0.970 118 Y HN 0.066 8.587 8.280 0.401 0.000 0.481 119 Q N -0.928 118.995 119.800 0.204 0.000 2.296 119 Q HA 0.103 4.488 4.340 0.075 0.000 0.262 119 Q C -0.649 175.395 176.000 0.073 0.000 0.981 119 Q CA -0.217 55.648 55.803 0.104 0.000 0.905 119 Q CB -0.113 28.682 28.738 0.094 0.000 1.186 119 Q HN -0.096 8.328 8.270 0.256 0.000 0.399 120 I N -0.410 120.187 120.570 0.046 0.000 2.910 120 I HA 0.556 4.750 4.170 0.040 0.000 0.310 120 I C -1.765 174.367 176.117 0.025 0.000 1.043 120 I CA -3.642 57.678 61.300 0.034 0.000 1.053 120 I CB 0.340 38.352 38.000 0.021 0.000 1.242 120 I HN -0.046 8.186 8.210 0.035 0.000 0.452 121 P HA 0.000 4.432 4.420 0.020 0.000 0.216 121 P CA 0.000 63.111 63.100 0.018 0.000 0.800 121 P CB 0.000 31.710 31.700 0.017 0.000 0.726