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 2kdh_1_A DATA FIRST_RESID 90 DATA SEQUENCE MGKSEEELSD LFRMFDKNAD GYIDLDELKI MLQATGETIT EDDIEELMKD DATA SEQUENCE GDKNNDGRID YDEFLEFMKG VE 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 90 M HA 0.000 4.517 4.480 0.062 0.000 0.000 90 M C 0.000 176.333 176.300 0.055 0.000 0.000 90 M CA 0.000 55.323 55.300 0.038 0.000 0.000 90 M CB 0.000 32.618 32.600 0.031 0.000 0.000 91 G N -0.148 108.711 108.800 0.099 0.000 2.723 91 G HA2 0.383 4.404 3.960 0.102 0.000 0.295 91 G HA3 0.383 4.460 3.960 0.195 0.000 0.295 91 G C -1.988 172.975 174.900 0.105 0.000 1.464 91 G CA 0.010 45.187 45.100 0.127 0.000 1.012 91 G HN 0.199 8.553 8.290 0.107 0.000 0.522 92 K N 2.281 122.732 120.400 0.084 0.000 2.831 92 K HA 0.307 4.659 4.320 0.053 0.000 0.251 92 K C -0.801 175.839 176.600 0.068 0.000 1.221 92 K CA -0.050 56.275 56.287 0.062 0.000 0.976 92 K CB 1.480 34.007 32.500 0.045 0.000 1.745 92 K HN 0.279 8.579 8.250 0.083 0.000 0.414 93 S N -2.854 112.887 115.700 0.068 0.000 2.758 93 S HA 0.248 4.760 4.470 0.070 0.000 0.292 93 S C 0.640 175.312 174.600 0.121 0.000 1.131 93 S CA -1.952 56.294 58.200 0.077 0.000 0.997 93 S CB 1.711 64.944 63.200 0.055 0.000 1.111 93 S HN -0.203 8.143 8.310 0.060 0.000 0.552 94 E N 1.788 122.076 120.200 0.146 0.000 2.233 94 E HA -0.318 4.263 4.350 0.384 0.000 0.199 94 E C 2.610 179.311 176.600 0.167 0.000 1.004 94 E CA 3.559 60.108 56.400 0.248 0.000 0.819 94 E CB -0.114 29.716 29.700 0.217 0.000 0.738 94 E HN 0.518 8.945 8.360 0.111 0.000 0.478 95 E N -1.033 119.228 120.200 0.102 0.000 2.038 95 E HA -0.276 4.107 4.350 0.055 0.000 0.195 95 E C 2.542 179.166 176.600 0.040 0.000 1.000 95 E CA 3.098 59.534 56.400 0.060 0.000 0.803 95 E CB -0.497 29.230 29.700 0.046 0.000 0.750 95 E HN 0.412 8.791 8.360 0.093 0.036 0.448 96 E N -0.621 119.611 120.200 0.054 0.000 2.307 96 E HA -0.097 4.261 4.350 0.014 0.000 0.195 96 E C 1.953 178.593 176.600 0.068 0.000 0.975 96 E CA 1.501 57.926 56.400 0.041 0.000 0.878 96 E CB 0.486 30.215 29.700 0.049 0.000 0.845 96 E HN -0.477 7.924 8.360 0.069 0.000 0.488 97 L N 0.100 121.402 121.223 0.132 0.000 2.010 97 L HA -0.436 4.114 4.340 0.350 0.000 0.219 97 L C 1.839 178.761 176.870 0.086 0.000 1.077 97 L CA 3.493 58.485 54.840 0.252 0.000 0.773 97 L CB -1.016 41.261 42.059 0.364 0.000 0.892 97 L HN 0.678 8.879 8.230 0.135 0.110 0.436 98 S N -2.034 113.526 115.700 -0.234 0.000 2.377 98 S HA -0.489 3.354 4.470 -1.045 0.000 0.224 98 S C 1.994 176.478 174.600 -0.194 0.000 1.042 98 S CA 3.879 61.755 58.200 -0.540 0.000 1.086 98 S CB -0.773 62.144 63.200 -0.471 0.000 0.995 98 S HN -0.489 7.735 8.310 -0.143 0.000 0.428 99 D N 2.790 123.119 120.400 -0.117 0.000 2.104 99 D HA -0.234 4.341 4.640 -0.108 0.000 0.194 99 D C 2.289 178.527 176.300 -0.104 0.000 0.994 99 D CA 2.680 56.622 54.000 -0.096 0.000 0.830 99 D CB 0.004 40.760 40.800 -0.073 0.000 0.959 99 D HN -0.281 8.026 8.370 -0.104 0.000 0.452 100 L N -1.191 120.008 121.223 -0.040 0.000 2.191 100 L HA -0.320 3.855 4.340 -0.276 0.000 0.212 100 L C 1.344 178.191 176.870 -0.038 0.000 1.103 100 L CA 2.705 57.500 54.840 -0.075 0.000 0.769 100 L CB -0.306 41.854 42.059 0.169 0.000 0.908 100 L HN 0.070 8.305 8.230 0.008 0.000 0.438 101 F N 0.443 120.302 119.950 -0.151 0.000 2.037 101 F HA -0.383 3.818 4.527 -0.544 0.000 0.291 101 F C 1.527 177.137 175.800 -0.316 0.000 1.137 101 F CA 3.318 61.049 58.000 -0.448 0.000 1.178 101 F CB 0.197 38.767 39.000 -0.717 0.000 0.995 101 F HN 0.236 8.379 8.300 0.132 0.236 0.472 102 R N -1.084 119.241 120.500 -0.292 0.000 2.211 102 R HA -0.464 3.599 4.340 -0.461 0.000 0.240 102 R C 1.627 177.746 176.300 -0.302 0.000 1.144 102 R CA 2.971 58.876 56.100 -0.325 0.000 0.992 102 R CB -0.851 29.362 30.300 -0.144 0.000 0.869 102 R HN -0.402 7.860 8.270 -0.014 0.000 0.462 103 M N -1.014 118.397 119.600 -0.316 0.000 2.319 103 M HA -0.193 4.138 4.480 -0.248 0.000 0.265 103 M C 0.583 176.668 176.300 -0.358 0.000 1.068 103 M CA 2.341 57.434 55.300 -0.345 0.000 1.118 103 M CB 0.238 32.573 32.600 -0.442 0.000 1.395 103 M HN -0.539 7.426 8.290 -0.302 0.144 0.435 104 F N -2.897 116.917 119.950 -0.228 0.000 2.270 104 F HA -0.147 4.318 4.527 -0.103 0.000 0.295 104 F C 0.505 176.158 175.800 -0.245 0.000 1.087 104 F CA 0.560 58.445 58.000 -0.192 0.000 1.365 104 F CB 0.450 39.342 39.000 -0.180 0.000 1.056 104 F HN -0.363 7.591 8.300 -0.332 0.147 0.506 105 D N -0.100 120.178 120.400 -0.203 0.000 2.419 105 D HA -0.243 4.283 4.640 -0.189 0.000 0.281 105 D C 1.402 177.638 176.300 -0.107 0.000 1.398 105 D CA 0.630 54.502 54.000 -0.214 0.000 1.047 105 D CB -0.346 40.249 40.800 -0.342 0.000 1.115 105 D HN -0.684 7.459 8.370 -0.378 0.000 0.540 106 K N 7.491 127.859 120.400 -0.053 0.000 2.147 106 K HA -0.232 4.069 4.320 -0.031 0.000 0.205 106 K C 1.036 177.615 176.600 -0.035 0.000 1.049 106 K CA 2.343 58.611 56.287 -0.031 0.000 0.936 106 K CB 0.099 32.593 32.500 -0.010 0.000 0.722 106 K HN 0.068 8.293 8.250 -0.041 0.000 0.446 107 N N -2.483 116.195 118.700 -0.036 0.000 2.381 107 N HA -0.162 4.568 4.740 -0.018 0.000 0.182 107 N C -0.737 174.759 175.510 -0.025 0.000 1.025 107 N CA -0.094 52.941 53.050 -0.024 0.000 0.888 107 N CB 0.142 38.619 38.487 -0.015 0.000 0.965 107 N HN -0.550 8.032 8.380 -0.043 -0.228 0.438 108 A N -1.882 120.911 122.820 -0.044 0.000 2.237 108 A HA -0.299 4.003 4.320 -0.067 -0.023 0.281 108 A C -0.875 176.706 177.584 -0.006 0.000 1.414 108 A CA 0.967 52.980 52.037 -0.041 0.000 0.733 108 A CB -2.175 16.804 19.000 -0.035 0.000 1.168 108 A HN -0.504 7.599 8.150 -0.065 0.009 0.347 109 D N -1.087 119.325 120.400 0.020 0.000 2.563 109 D HA 0.071 4.751 4.640 0.067 0.000 0.256 109 D C 0.981 177.403 176.300 0.204 0.000 1.400 109 D CA -0.521 53.532 54.000 0.088 0.000 0.800 109 D CB 0.950 41.801 40.800 0.084 0.000 1.145 109 D HN 0.284 9.081 8.370 -0.005 -0.430 0.501 110 G N -0.847 108.019 108.800 0.111 0.000 2.299 110 G HA2 -0.401 3.537 3.960 -0.038 0.000 0.237 110 G HA3 -0.401 3.659 3.960 0.167 0.000 0.237 110 G C -1.407 173.417 174.900 -0.127 0.000 1.027 110 G CA 0.450 45.579 45.100 0.049 0.000 0.619 110 G HN -0.236 8.165 8.290 0.016 -0.101 0.513 111 Y N -1.943 118.397 120.300 0.067 0.000 2.693 111 Y HA 0.454 5.200 4.550 0.326 0.000 0.331 111 Y C -1.625 174.259 175.900 -0.028 0.000 1.092 111 Y CA -1.367 56.808 58.100 0.124 0.000 1.131 111 Y CB 3.697 42.222 38.460 0.107 0.000 1.318 111 Y HN -0.322 8.408 8.280 0.433 -0.191 0.510 112 I N -1.005 119.665 120.570 0.168 0.000 2.466 112 I HA 0.287 4.757 4.170 -0.045 -0.327 0.289 112 I C -1.469 174.683 176.117 0.058 0.000 1.026 112 I CA -1.618 59.686 61.300 0.006 0.000 1.078 112 I CB 3.716 41.646 38.000 -0.116 0.000 1.249 112 I HN -0.403 8.002 8.210 0.326 0.000 0.429 113 D N 4.888 125.301 120.400 0.023 0.000 2.437 113 D HA 0.250 4.911 4.640 0.036 0.000 0.259 113 D C 0.864 177.162 176.300 -0.003 0.000 1.118 113 D CA -0.751 53.260 54.000 0.019 0.000 1.017 113 D CB 2.356 43.163 40.800 0.011 0.000 1.120 113 D HN 0.135 8.850 8.370 0.003 -0.343 0.541 114 L N -0.059 121.161 121.223 -0.004 0.000 2.056 114 L HA -0.272 4.052 4.340 -0.026 0.000 0.207 114 L C 1.752 178.612 176.870 -0.017 0.000 1.078 114 L CA 4.561 59.392 54.840 -0.015 0.000 0.749 114 L CB 0.252 42.306 42.059 -0.009 0.000 0.901 114 L HN 0.464 8.696 8.230 0.002 0.000 0.433 115 D N -3.566 116.827 120.400 -0.012 0.000 2.311 115 D HA -0.258 4.376 4.640 -0.010 0.000 0.212 115 D C 1.293 177.584 176.300 -0.015 0.000 0.972 115 D CA 2.817 56.811 54.000 -0.011 0.000 0.887 115 D CB -0.251 40.545 40.800 -0.008 0.000 0.915 115 D HN 0.411 8.777 8.370 -0.008 0.000 0.497 116 E N -2.056 118.131 120.200 -0.021 0.000 2.307 116 E HA -0.019 4.320 4.350 -0.019 0.000 0.195 116 E C 1.932 178.509 176.600 -0.039 0.000 0.975 116 E CA 0.917 57.300 56.400 -0.027 0.000 0.878 116 E CB 0.640 30.320 29.700 -0.034 0.000 0.845 116 E HN -0.703 7.479 8.360 -0.020 0.165 0.488 117 L N 0.018 121.211 121.223 -0.051 0.000 1.970 117 L HA -0.409 3.869 4.340 -0.103 0.000 0.212 117 L C 1.620 178.457 176.870 -0.055 0.000 1.071 117 L CA 3.619 58.413 54.840 -0.077 0.000 0.751 117 L CB -0.368 41.638 42.059 -0.089 0.000 0.889 117 L HN -0.365 7.736 8.230 -0.043 0.103 0.432 118 K N -3.192 117.188 120.400 -0.034 0.000 2.218 118 K HA -0.286 4.026 4.320 -0.014 0.000 0.205 118 K C 1.346 177.939 176.600 -0.012 0.000 1.046 118 K CA 2.639 58.915 56.287 -0.017 0.000 0.933 118 K CB -0.577 31.917 32.500 -0.010 0.000 0.728 118 K HN -0.754 7.477 8.250 -0.032 0.000 0.454 119 I N -2.472 118.090 120.570 -0.013 0.000 3.228 119 I HA -0.119 4.053 4.170 0.005 0.000 0.279 119 I C 1.118 177.237 176.117 0.004 0.000 1.221 119 I CA 1.324 62.623 61.300 -0.001 0.000 1.458 119 I CB 0.379 38.379 38.000 0.001 0.000 1.105 119 I HN -0.991 7.065 8.210 -0.019 0.143 0.445 120 M N 1.671 121.259 119.600 -0.020 0.000 2.159 120 M HA -0.317 4.193 4.480 0.050 0.000 0.263 120 M C 1.128 177.389 176.300 -0.064 0.000 1.063 120 M CA 3.734 59.011 55.300 -0.038 0.000 1.110 120 M CB 0.314 32.834 32.600 -0.134 0.000 1.374 120 M HN -0.107 7.945 8.290 -0.035 0.217 0.411 121 L N -3.678 117.512 121.223 -0.054 0.000 2.509 121 L HA 0.066 4.378 4.340 -0.047 0.000 0.222 121 L C 2.525 179.402 176.870 0.011 0.000 1.123 121 L CA 0.632 55.456 54.840 -0.026 0.000 0.856 121 L CB -1.055 40.999 42.059 -0.007 0.000 0.985 121 L HN -0.583 7.610 8.230 -0.047 0.009 0.456 122 Q N 1.503 121.312 119.800 0.015 0.000 2.077 122 Q HA -0.453 3.898 4.340 0.018 0.000 0.206 122 Q C 2.388 178.410 176.000 0.035 0.000 0.989 122 Q CA 3.661 59.478 55.803 0.023 0.000 0.853 122 Q CB -0.515 28.236 28.738 0.021 0.000 0.907 122 Q HN 0.069 8.157 8.270 0.008 0.187 0.418 123 A N -2.532 120.320 122.820 0.054 0.000 2.093 123 A HA -0.211 4.140 4.320 0.053 0.000 0.222 123 A C 1.356 178.975 177.584 0.059 0.000 1.162 123 A CA 2.571 54.648 52.037 0.065 0.000 0.655 123 A CB -0.696 18.369 19.000 0.107 0.000 0.805 123 A HN 0.190 8.376 8.150 0.061 0.000 0.461 124 T N -2.667 111.919 114.554 0.052 0.000 3.054 124 T HA -0.004 4.375 4.350 0.049 0.000 0.259 124 T C 0.530 175.249 174.700 0.030 0.000 1.092 124 T CA 1.080 63.206 62.100 0.044 0.000 1.121 124 T CB 0.587 69.479 68.868 0.039 0.000 0.912 124 T HN -0.008 8.066 8.240 0.048 0.195 0.489 125 G N 1.606 110.422 108.800 0.026 0.000 2.226 125 G HA2 -0.321 3.651 3.960 0.019 0.000 0.176 125 G HA3 -0.321 3.651 3.960 0.019 0.000 0.176 125 G C -1.489 173.421 174.900 0.017 0.000 1.042 125 G CA -0.304 44.809 45.100 0.020 0.000 0.732 125 G HN -0.094 8.070 8.290 0.028 0.143 0.494 126 E N 0.302 120.512 120.200 0.017 0.000 1.881 126 E HA -0.075 4.285 4.350 0.016 0.000 0.264 126 E C -0.337 176.271 176.600 0.013 0.000 1.243 126 E CA -0.809 55.601 56.400 0.016 0.000 0.965 126 E CB -1.586 28.125 29.700 0.017 0.000 1.055 126 E HN -0.510 7.861 8.360 0.019 0.000 0.412 127 T N 2.540 117.102 114.554 0.012 0.000 3.016 127 T HA 0.256 4.612 4.350 0.010 0.000 0.335 127 T C -0.294 174.412 174.700 0.010 0.000 1.176 127 T CA -0.443 61.663 62.100 0.010 0.000 0.987 127 T CB -0.113 68.760 68.868 0.009 0.000 1.073 127 T HN -0.193 8.055 8.240 0.012 0.000 0.547 128 I N 3.028 123.604 120.570 0.010 0.000 3.074 128 I HA 0.528 4.704 4.170 0.009 0.000 0.310 128 I C -0.936 175.186 176.117 0.008 0.000 1.153 128 I CA -2.093 59.213 61.300 0.010 0.000 0.993 128 I CB 2.810 40.818 38.000 0.013 0.000 1.237 128 I HN -0.281 7.935 8.210 0.010 0.000 0.443 129 T N -1.498 113.060 114.554 0.008 0.000 2.640 129 T HA -0.028 4.325 4.350 0.006 0.000 0.316 129 T C 0.613 175.317 174.700 0.007 0.000 1.036 129 T CA -0.255 61.849 62.100 0.007 0.000 1.009 129 T CB 1.132 70.004 68.868 0.006 0.000 1.017 129 T HN 0.375 8.620 8.240 0.008 0.000 0.530 130 E N -0.359 119.844 120.200 0.006 0.000 2.285 130 E HA -0.232 4.121 4.350 0.005 0.000 0.194 130 E C 1.372 177.975 176.600 0.006 0.000 0.997 130 E CA 2.329 58.732 56.400 0.005 0.000 0.845 130 E CB 0.037 29.739 29.700 0.004 0.000 0.782 130 E HN 0.477 8.840 8.360 0.005 0.000 0.491 131 D N -3.590 116.814 120.400 0.007 0.000 2.347 131 D HA -0.123 4.521 4.640 0.007 0.000 0.215 131 D C 0.301 176.607 176.300 0.010 0.000 0.976 131 D CA 1.453 55.458 54.000 0.008 0.000 0.884 131 D CB -0.306 40.498 40.800 0.007 0.000 0.915 131 D HN 0.160 8.500 8.370 0.006 0.034 0.526 132 D N -1.463 118.943 120.400 0.011 0.000 2.327 132 D HA 0.012 4.662 4.640 0.017 0.000 0.205 132 D C 2.056 178.367 176.300 0.019 0.000 0.989 132 D CA 1.391 55.400 54.000 0.016 0.000 0.873 132 D CB 0.877 41.687 40.800 0.015 0.000 0.955 132 D HN -0.688 7.522 8.370 0.010 0.166 0.515 133 I N 0.967 121.545 120.570 0.014 0.000 2.091 133 I HA -0.490 3.688 4.170 0.014 0.000 0.239 133 I C 1.898 178.022 176.117 0.011 0.000 1.061 133 I CA 2.986 64.292 61.300 0.011 0.000 1.317 133 I CB -0.744 37.258 38.000 0.003 0.000 1.031 133 I HN -0.816 7.302 8.210 0.011 0.099 0.401 134 E N -1.767 118.438 120.200 0.009 0.000 2.284 134 E HA -0.433 3.919 4.350 0.004 0.000 0.200 134 E C 2.187 178.800 176.600 0.022 0.000 1.008 134 E CA 3.189 59.595 56.400 0.010 0.000 0.829 134 E CB -0.740 28.966 29.700 0.010 0.000 0.744 134 E HN 0.085 8.450 8.360 0.008 0.000 0.491 135 E N -0.944 119.273 120.200 0.028 0.000 2.265 135 E HA -0.226 4.146 4.350 0.037 0.000 0.196 135 E C 1.789 178.431 176.600 0.070 0.000 0.996 135 E CA 2.135 58.560 56.400 0.042 0.000 0.832 135 E CB -0.169 29.553 29.700 0.037 0.000 0.756 135 E HN -0.439 7.755 8.360 0.024 0.180 0.491 136 L N -2.392 118.876 121.223 0.073 0.000 2.253 136 L HA -0.071 4.414 4.340 0.243 0.000 0.205 136 L C 1.784 178.685 176.870 0.053 0.000 1.078 136 L CA 1.973 56.897 54.840 0.139 0.000 0.805 136 L CB 0.680 42.806 42.059 0.111 0.000 0.963 136 L HN 0.361 8.450 8.230 0.046 0.169 0.459 137 M N 0.423 120.016 119.600 -0.012 0.000 2.117 137 M HA -0.406 4.008 4.480 -0.111 0.000 0.262 137 M C 1.072 177.381 176.300 0.015 0.000 1.065 137 M CA 2.493 57.769 55.300 -0.039 0.000 1.114 137 M CB -0.399 32.188 32.600 -0.023 0.000 1.361 137 M HN -0.654 7.635 8.290 -0.002 0.000 0.408 138 K N -3.020 117.402 120.400 0.037 0.000 2.189 138 K HA -0.361 3.981 4.320 0.036 0.000 0.207 138 K C 2.092 178.735 176.600 0.071 0.000 1.046 138 K CA 2.987 59.302 56.287 0.047 0.000 0.928 138 K CB -1.298 31.229 32.500 0.044 0.000 0.720 138 K HN -0.286 7.984 8.250 0.033 0.000 0.458 139 D N -2.416 118.054 120.400 0.118 0.000 2.240 139 D HA -0.082 4.629 4.640 0.118 0.000 0.206 139 D C 2.202 178.623 176.300 0.202 0.000 0.963 139 D CA 3.119 57.224 54.000 0.175 0.000 0.863 139 D CB 0.273 41.237 40.800 0.273 0.000 0.973 139 D HN -0.621 7.702 8.370 0.127 0.123 0.501 140 G N -2.802 106.080 108.800 0.137 0.000 2.464 140 G HA2 -0.169 3.896 3.960 0.175 0.000 0.217 140 G HA3 -0.169 3.710 3.960 -0.134 0.000 0.217 140 G C 0.060 175.007 174.900 0.079 0.000 1.138 140 G CA 0.751 45.885 45.100 0.057 0.000 0.793 140 G HN -0.872 7.372 8.290 0.079 0.095 0.539 141 D N -0.239 120.195 120.400 0.058 0.000 2.621 141 D HA 0.267 4.948 4.640 0.068 0.000 0.274 141 D C -0.463 175.864 176.300 0.046 0.000 1.215 141 D CA -1.266 52.768 54.000 0.058 0.000 0.810 141 D CB 0.300 41.132 40.800 0.053 0.000 1.248 141 D HN 0.161 8.432 8.370 0.048 0.128 0.517 142 K N 0.550 120.978 120.400 0.047 0.000 2.360 142 K HA -0.227 4.214 4.320 0.036 -0.100 0.201 142 K C -0.021 176.596 176.600 0.028 0.000 1.046 142 K CA 2.343 58.652 56.287 0.036 0.000 0.940 142 K CB -0.276 32.244 32.500 0.033 0.000 0.748 142 K HN 0.402 8.684 8.250 0.054 0.000 0.465 143 N N -4.530 114.188 118.700 0.030 0.000 2.446 143 N HA -0.062 4.690 4.740 0.020 0.000 0.179 143 N C -0.801 174.723 175.510 0.024 0.000 1.054 143 N CA 0.005 53.069 53.050 0.025 0.000 0.905 143 N CB -0.367 38.136 38.487 0.027 0.000 0.973 143 N HN -0.085 8.265 8.380 0.036 0.052 0.448 144 N N -1.749 116.968 118.700 0.027 0.000 2.688 144 N HA -0.251 4.503 4.740 0.025 0.000 0.258 144 N C -0.980 174.543 175.510 0.021 0.000 1.016 144 N CA 1.296 54.359 53.050 0.023 0.000 0.747 144 N CB -1.909 36.589 38.487 0.018 0.000 0.895 144 N HN 0.213 8.428 8.380 0.032 0.183 0.543 145 D N -2.121 118.295 120.400 0.026 0.000 2.348 145 D HA -0.009 4.640 4.640 0.014 0.000 0.211 145 D C 1.367 177.676 176.300 0.015 0.000 0.998 145 D CA 0.638 54.651 54.000 0.021 0.000 0.873 145 D CB 0.028 40.845 40.800 0.029 0.000 0.925 145 D HN 0.085 8.476 8.370 0.035 0.000 0.524 146 G N -0.498 108.315 108.800 0.021 0.000 2.184 146 G HA2 -0.396 3.572 3.960 0.013 0.000 0.206 146 G HA3 -0.396 3.566 3.960 0.003 0.000 0.206 146 G C -1.254 173.660 174.900 0.024 0.000 0.995 146 G CA -0.176 44.932 45.100 0.014 0.000 0.651 146 G HN 0.253 8.517 8.290 0.028 0.043 0.511 147 R N -1.751 118.779 120.500 0.049 0.000 2.604 147 R HA 0.320 4.717 4.340 0.094 0.000 0.270 147 R C -1.855 174.548 176.300 0.171 0.000 1.052 147 R CA -0.864 55.295 56.100 0.098 0.000 0.902 147 R CB 3.695 34.023 30.300 0.047 0.000 1.233 147 R HN -0.606 7.633 8.270 0.051 0.061 0.455 148 I N 3.207 123.920 120.570 0.239 0.000 2.321 148 I HA 0.342 5.143 4.170 0.204 -0.509 0.291 148 I C -1.484 174.858 176.117 0.375 0.000 0.998 148 I CA -0.884 60.578 61.300 0.270 0.000 1.227 148 I CB 1.245 39.398 38.000 0.254 0.000 1.368 148 I HN -0.071 8.282 8.210 0.239 0.000 0.466 149 D N 6.520 127.065 120.400 0.243 0.000 2.272 149 D HA 0.331 4.971 4.640 -0.000 0.000 0.247 149 D C 0.329 176.502 176.300 -0.212 0.000 0.990 149 D CA -2.594 51.444 54.000 0.064 0.000 0.931 149 D CB 3.723 44.620 40.800 0.161 0.000 1.195 149 D HN -0.157 8.631 8.370 0.192 -0.303 0.477 150 Y N 2.830 122.687 120.300 -0.738 0.000 2.096 150 Y HA -0.467 3.231 4.550 -1.420 0.000 0.278 150 Y C 1.112 176.848 175.900 -0.274 0.000 1.192 150 Y CA 2.295 59.901 58.100 -0.824 0.000 1.143 150 Y CB -0.010 38.083 38.460 -0.611 0.000 0.963 150 Y HN 0.434 8.439 8.280 -0.458 0.000 0.505 151 D N -2.939 117.256 120.400 -0.341 0.000 2.158 151 D HA -0.384 3.942 4.640 -0.523 0.000 0.197 151 D C 2.734 178.934 176.300 -0.167 0.000 0.995 151 D CA 3.284 57.086 54.000 -0.330 0.000 0.846 151 D CB -0.126 40.576 40.800 -0.164 0.000 0.941 151 D HN 0.103 8.712 8.370 -0.203 -0.361 0.456 152 E N -1.730 118.441 120.200 -0.048 0.000 2.250 152 E HA -0.168 4.192 4.350 0.016 0.000 0.192 152 E C 1.917 178.598 176.600 0.136 0.000 0.986 152 E CA 1.420 57.846 56.400 0.042 0.000 0.849 152 E CB 0.147 29.897 29.700 0.082 0.000 0.797 152 E HN -0.208 8.009 8.360 -0.043 0.117 0.482 153 F N 1.623 121.547 119.950 -0.043 0.000 2.236 153 F HA -0.416 4.229 4.527 0.198 0.000 0.302 153 F C 1.097 176.996 175.800 0.165 0.000 1.073 153 F CA 2.614 60.675 58.000 0.102 0.000 1.336 153 F CB -0.141 38.840 39.000 -0.032 0.000 1.040 153 F HN 0.091 8.366 8.300 0.144 0.111 0.507 154 L N -1.125 120.124 121.223 0.043 0.000 2.005 154 L HA -0.432 3.866 4.340 -0.069 0.000 0.207 154 L C 1.809 178.655 176.870 -0.040 0.000 1.072 154 L CA 3.839 58.652 54.840 -0.046 0.000 0.744 154 L CB -0.612 41.401 42.059 -0.076 0.000 0.895 154 L HN -0.401 7.820 8.230 0.037 0.031 0.433 155 E N -1.427 118.776 120.200 0.005 0.000 2.284 155 E HA -0.385 3.962 4.350 -0.005 0.000 0.200 155 E C 2.121 178.758 176.600 0.062 0.000 1.008 155 E CA 3.016 59.431 56.400 0.026 0.000 0.829 155 E CB -0.369 29.362 29.700 0.051 0.000 0.744 155 E HN -0.350 8.014 8.360 0.007 0.000 0.491 156 F N -2.137 117.740 119.950 -0.122 0.000 2.262 156 F HA -0.101 4.374 4.527 -0.086 0.000 0.292 156 F C 0.680 176.362 175.800 -0.196 0.000 1.081 156 F CA 2.464 60.377 58.000 -0.145 0.000 1.355 156 F CB 0.784 39.684 39.000 -0.167 0.000 1.069 156 F HN -0.823 7.394 8.300 0.139 0.167 0.506 157 M N -2.087 117.325 119.600 -0.314 0.000 2.276 157 M HA -0.086 4.116 4.480 -0.464 0.000 0.262 157 M C 0.843 177.015 176.300 -0.213 0.000 1.098 157 M CA 0.035 55.127 55.300 -0.347 0.000 1.167 157 M CB 0.278 32.697 32.600 -0.302 0.000 1.337 157 M HN -0.593 7.490 8.290 -0.226 0.071 0.446 158 K N -1.312 119.004 120.400 -0.139 0.000 2.914 158 K HA -0.303 3.977 4.320 -0.066 0.000 0.253 158 K C -0.655 175.897 176.600 -0.080 0.000 0.986 158 K CA 0.610 56.843 56.287 -0.090 0.000 0.730 158 K CB -1.311 31.135 32.500 -0.091 0.000 1.228 158 K HN 0.259 8.335 8.250 -0.132 0.095 0.483 159 G N -3.527 105.226 108.800 -0.077 0.000 2.546 159 G HA2 -0.287 3.650 3.960 -0.038 0.000 0.285 159 G HA3 -0.287 3.648 3.960 -0.041 0.000 0.285 159 G C -1.399 173.457 174.900 -0.074 0.000 1.105 159 G CA 0.225 45.292 45.100 -0.055 0.000 1.189 159 G HN -0.037 8.165 8.290 -0.086 0.036 0.534 160 V N 0.234 120.088 119.914 -0.099 0.000 3.166 160 V HA 0.223 4.287 4.120 -0.095 0.000 0.317 160 V C -1.670 174.378 176.094 -0.078 0.000 1.136 160 V CA -2.358 59.875 62.300 -0.111 0.000 1.035 160 V CB 2.284 33.992 31.823 -0.193 0.000 1.110 160 V HN -0.236 7.890 8.190 -0.106 0.000 0.450 161 E N 0.000 120.157 120.200 -0.071 0.000 2.725 161 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 161 E CA 0.000 56.376 56.400 -0.041 0.000 0.976 161 E CB 0.000 29.686 29.700 -0.024 0.000 0.812 161 E HN 0.000 8.311 8.360 -0.082 0.000 0.440