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 2ghf_1_A DATA FIRST_RESID -8 DATA SEQUENCE MAHHHHHHXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXNQ QNKKVEGGYE CKYCTFQTPD LNMFTFHVDS DATA SEQUENCE EHPNVVLNSS YVCVECNFLT KRYDALSEHN LKYHPGEENF KLTMVKRNNQ DATA SEQUENCE TIFEQTINDL TF 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 -8 M HA 0.000 4.381 4.480 -0.165 0.000 0.227 -8 M C 0.000 176.098 176.300 -0.336 0.000 1.140 -8 M CA 0.000 55.130 55.300 -0.284 0.000 0.988 -8 M CB 0.000 32.354 32.600 -0.410 0.000 1.302 -7 A N 1.409 124.126 122.820 -0.172 0.000 2.016 -7 A HA 0.009 4.316 4.320 -0.022 0.000 0.217 -7 A C -0.947 176.661 177.584 0.041 0.000 1.162 -7 A CA 1.380 53.387 52.037 -0.050 0.000 0.662 -7 A CB 0.133 19.134 19.000 0.000 0.000 0.812 -7 A HN 0.531 8.609 8.150 -0.119 0.000 0.450 -6 H N -5.199 113.911 119.070 0.067 0.000 4.804 -6 H HA -0.367 4.257 4.556 0.113 0.000 0.302 -6 H C -1.377 174.041 175.328 0.151 0.000 0.637 -6 H CA -0.011 56.098 56.048 0.101 0.000 0.781 -6 H CB -0.922 28.885 29.762 0.076 0.000 1.072 -6 H HN -0.299 7.897 8.280 -0.109 0.019 0.325 -5 H N 4.616 123.822 119.070 0.226 0.000 2.691 -5 H HA 0.208 4.857 4.556 0.154 0.000 0.281 -5 H C -0.844 174.621 175.328 0.228 0.000 1.121 -5 H CA -1.506 54.649 56.048 0.179 0.000 1.254 -5 H CB 0.392 30.230 29.762 0.126 0.000 1.390 -5 H HN 0.303 8.840 8.280 0.428 0.000 0.491 -4 H N 7.131 126.281 119.070 0.133 0.000 2.899 -4 H HA -0.036 4.625 4.556 0.174 0.000 0.303 -4 H C -1.294 174.163 175.328 0.215 0.000 1.042 -4 H CA 1.030 57.162 56.048 0.141 0.000 1.479 -4 H CB 0.424 30.217 29.762 0.051 0.000 1.493 -4 H HN 0.550 8.955 8.280 0.208 0.000 0.534 -3 H N 5.676 124.574 119.070 -0.286 0.000 1.791 -3 H HA 0.004 4.311 4.556 -0.414 0.000 0.126 -3 H C -1.075 174.012 175.328 -0.402 0.000 1.090 -3 H CA 0.804 56.655 56.048 -0.328 0.000 0.723 -3 H CB 1.663 31.378 29.762 -0.079 0.000 0.491 -3 H HN 0.393 8.623 8.280 -0.083 0.000 0.263 -2 H N 2.312 121.363 119.070 -0.031 0.000 3.118 -2 H HA 0.125 4.579 4.556 -0.170 0.000 0.266 -2 H C -1.042 174.306 175.328 0.034 0.000 1.465 -2 H CA 0.872 56.892 56.048 -0.046 0.000 1.460 -2 H CB -1.582 28.209 29.762 0.048 0.000 1.661 -2 H HN 0.028 8.448 8.280 0.232 0.000 0.516 61 Q N -2.477 117.204 119.800 -0.197 0.000 2.324 61 Q HA -0.328 3.929 4.340 -0.139 0.000 0.200 61 Q C -0.614 175.312 176.000 -0.124 0.000 0.645 61 Q CA 1.859 57.575 55.803 -0.145 0.000 1.377 61 Q CB -2.083 26.586 28.738 -0.116 0.000 1.486 61 Q HN 0.550 8.686 8.270 -0.223 0.000 0.796 62 Q N -0.084 119.638 119.800 -0.130 0.000 2.123 62 Q HA -0.158 4.150 4.340 -0.054 0.000 0.196 62 Q C 0.069 176.020 176.000 -0.082 0.000 0.958 62 Q CA 1.331 57.092 55.803 -0.071 0.000 0.841 62 Q CB 0.922 29.656 28.738 -0.007 0.000 0.915 62 Q HN -0.262 7.676 8.270 -0.171 0.230 0.455 63 N N -0.471 118.138 118.700 -0.152 0.000 2.476 63 N HA 0.092 4.790 4.740 -0.070 0.000 0.257 63 N C -0.540 174.877 175.510 -0.154 0.000 0.970 63 N CA -0.677 52.292 53.050 -0.136 0.000 0.938 63 N CB 0.416 38.818 38.487 -0.141 0.000 1.144 63 N HN -0.587 7.645 8.380 -0.247 0.000 0.500 64 K N 6.007 126.348 120.400 -0.098 0.000 2.418 64 K HA -0.162 4.101 4.320 -0.094 0.000 0.195 64 K C 0.608 177.178 176.600 -0.050 0.000 1.035 64 K CA 0.613 56.852 56.287 -0.080 0.000 1.003 64 K CB 0.332 32.790 32.500 -0.070 0.000 0.793 64 K HN 0.437 8.638 8.250 -0.081 0.000 0.494 65 K N -3.520 116.854 120.400 -0.043 0.000 9.450 65 K HA -0.477 3.916 4.320 -0.027 -0.090 0.442 65 K C -1.885 174.719 176.600 0.006 0.000 0.533 65 K CA 2.236 58.510 56.287 -0.023 0.000 1.573 65 K CB -0.829 31.659 32.500 -0.020 0.000 0.795 65 K HN -0.228 8.108 8.250 -0.051 -0.116 1.113 66 V N -2.371 117.562 119.914 0.031 0.000 2.901 66 V HA -0.001 4.168 4.120 0.082 0.000 0.257 66 V C -2.374 173.784 176.094 0.108 0.000 1.709 66 V CA -0.169 62.183 62.300 0.086 0.000 0.926 66 V CB 2.135 34.025 31.823 0.111 0.000 1.291 66 V HN -0.491 7.711 8.190 0.020 0.000 0.460 67 E N 5.465 125.730 120.200 0.108 0.000 2.629 67 E HA 0.214 4.606 4.350 0.070 0.000 0.197 67 E C -0.574 176.026 176.600 -0.001 0.000 0.955 67 E CA -0.278 56.155 56.400 0.055 0.000 1.191 67 E CB 1.531 31.230 29.700 -0.002 0.000 1.175 67 E HN -0.283 8.332 8.360 0.101 -0.194 0.501 68 G N -0.608 108.147 108.800 -0.075 0.000 2.965 68 G HA2 0.228 3.778 3.960 -0.684 0.000 0.301 68 G HA3 0.228 3.991 3.960 -0.329 0.000 0.301 68 G C -1.884 172.817 174.900 -0.330 0.000 1.878 68 G CA 0.040 44.936 45.100 -0.340 0.000 0.828 68 G HN -0.405 8.170 8.290 -0.030 -0.302 0.435 69 G N 1.628 110.229 108.800 -0.332 0.000 2.332 69 G HA2 -0.097 3.328 3.960 -0.891 0.000 0.265 69 G HA3 -0.097 3.690 3.960 -0.400 -0.067 0.265 69 G C -2.223 172.337 174.900 -0.568 0.000 1.329 69 G CA 0.014 44.793 45.100 -0.535 0.000 0.949 69 G HN -0.925 7.289 8.290 -0.128 0.000 0.476 70 Y N 0.140 120.263 120.300 -0.296 0.000 2.369 70 Y HA 0.087 3.740 4.550 -1.494 0.000 0.337 70 Y C -1.175 174.670 175.900 -0.091 0.000 0.961 70 Y CA -1.774 55.885 58.100 -0.735 0.000 1.186 70 Y CB 0.727 38.486 38.460 -1.167 0.000 1.139 70 Y HN 0.201 8.039 8.280 -0.496 0.144 0.494 71 E N 4.607 124.927 120.200 0.199 0.000 2.146 71 E HA 0.295 5.008 4.350 0.345 -0.156 0.282 71 E C -0.787 176.095 176.600 0.471 0.000 0.989 71 E CA -1.646 54.964 56.400 0.350 0.000 0.799 71 E CB 1.681 31.525 29.700 0.239 0.000 1.088 71 E HN 0.251 8.678 8.360 0.112 0.000 0.397 72 C N 7.036 126.605 119.300 0.449 0.000 2.689 72 C HA 0.215 5.015 4.460 0.269 -0.178 0.409 72 C C 1.322 176.156 174.990 -0.260 0.000 1.293 72 C CA 0.530 59.626 59.018 0.131 0.000 2.136 72 C CB 0.135 27.903 27.740 0.047 0.000 2.719 72 C HN 0.200 8.744 8.230 0.524 0.000 0.644 73 K N 3.050 123.017 120.400 -0.722 0.000 2.148 73 K HA -0.249 3.952 4.320 -0.260 -0.037 0.204 73 K C 0.410 176.750 176.600 -0.433 0.000 1.050 73 K CA 2.768 58.729 56.287 -0.543 0.000 0.942 73 K CB 0.201 32.406 32.500 -0.493 0.000 0.724 73 K HN 0.268 7.896 8.250 -0.937 0.060 0.446 74 Y N -8.213 112.041 120.300 -0.078 0.000 2.462 74 Y HA 0.010 4.522 4.550 -0.063 0.000 0.261 74 Y C -1.021 174.816 175.900 -0.104 0.000 1.146 74 Y CA -2.048 55.967 58.100 -0.141 0.000 1.283 74 Y CB -0.399 37.898 38.460 -0.272 0.000 1.090 74 Y HN -0.186 6.993 8.280 -1.767 0.041 0.526 75 C N -4.027 115.268 119.300 -0.007 0.000 3.090 75 C HA 0.371 4.927 4.460 0.161 0.000 0.305 75 C C -0.464 174.582 174.990 0.094 0.000 1.292 75 C CA -2.211 56.909 59.018 0.170 0.000 1.482 75 C CB 3.716 31.744 27.740 0.479 0.000 1.897 75 C HN -0.965 7.126 8.230 -0.139 0.056 0.469 76 T N -2.381 112.155 114.554 -0.029 0.000 3.223 76 T HA 0.156 4.471 4.350 -0.059 0.000 0.259 76 T C -1.156 173.376 174.700 -0.280 0.000 1.015 76 T CA -0.171 61.827 62.100 -0.170 0.000 0.908 76 T CB -0.240 68.481 68.868 -0.245 0.000 1.054 76 T HN 0.080 8.285 8.240 -0.059 0.000 0.567 77 F N 0.686 120.677 119.950 0.068 0.000 2.422 77 F HA 0.140 4.674 4.527 0.012 0.000 0.333 77 F C -1.509 174.346 175.800 0.093 0.000 1.095 77 F CA -0.709 57.306 58.000 0.024 0.000 1.038 77 F CB 2.083 41.031 39.000 -0.088 0.000 1.156 77 F HN -0.672 7.692 8.300 0.266 0.096 0.483 78 Q N 3.250 123.202 119.800 0.253 0.000 2.359 78 Q HA 0.555 5.303 4.340 0.351 -0.197 0.274 78 Q C -1.442 174.670 176.000 0.187 0.000 1.074 78 Q CA -1.518 54.424 55.803 0.232 0.000 0.810 78 Q CB 3.595 32.409 28.738 0.127 0.000 1.342 78 Q HN 0.189 8.598 8.270 0.232 0.000 0.427 79 T N 4.196 118.888 114.554 0.229 0.000 2.991 79 T HA 0.529 4.927 4.350 0.080 0.000 0.303 79 T C -1.436 173.274 174.700 0.017 0.000 1.015 79 T CA -2.855 59.343 62.100 0.163 0.000 1.007 79 T CB 1.796 70.832 68.868 0.281 0.000 1.034 79 T HN 0.190 8.624 8.240 0.323 0.000 0.446 80 P HA 0.061 3.920 4.420 -0.934 0.000 0.242 80 P C -1.093 176.140 177.300 -0.112 0.000 1.197 80 P CA 0.446 63.301 63.100 -0.409 0.000 0.765 80 P CB 0.150 31.657 31.700 -0.322 0.000 0.936 81 D N 1.555 122.024 120.400 0.116 0.000 2.347 81 D HA 0.145 4.897 4.640 0.187 0.000 0.235 81 D C -0.131 176.420 176.300 0.419 0.000 1.149 81 D CA -0.280 53.856 54.000 0.228 0.000 0.850 81 D CB 1.023 41.928 40.800 0.174 0.000 1.061 81 D HN -0.518 7.840 8.370 0.117 0.081 0.487 82 L N 6.447 127.944 121.223 0.455 0.000 2.042 82 L HA -0.332 4.244 4.340 0.393 0.000 0.210 82 L C 0.952 178.030 176.870 0.346 0.000 1.076 82 L CA 3.585 58.651 54.840 0.377 0.000 0.749 82 L CB -0.032 42.142 42.059 0.192 0.000 0.893 82 L HN 0.273 8.745 8.230 0.403 0.000 0.432 83 N N -1.741 117.112 118.700 0.254 0.000 2.084 83 N HA -0.330 4.519 4.740 0.181 0.000 0.190 83 N C 1.938 177.617 175.510 0.282 0.000 1.030 83 N CA 3.496 56.670 53.050 0.206 0.000 0.849 83 N CB -0.393 38.169 38.487 0.125 0.000 1.012 83 N HN 0.323 8.830 8.380 0.221 0.005 0.423 84 M N -1.660 118.135 119.600 0.325 0.000 2.254 84 M HA -0.233 4.535 4.480 0.480 0.000 0.265 84 M C 2.220 178.827 176.300 0.512 0.000 1.066 84 M CA 1.662 57.213 55.300 0.418 0.000 1.123 84 M CB -1.268 31.536 32.600 0.340 0.000 1.388 84 M HN -0.419 7.966 8.290 0.295 0.082 0.425 85 F N 2.759 122.922 119.950 0.354 0.000 2.060 85 F HA -0.223 4.596 4.527 0.485 0.000 0.295 85 F C 1.870 177.683 175.800 0.022 0.000 1.120 85 F CA 3.949 62.124 58.000 0.292 0.000 1.205 85 F CB -0.100 39.096 39.000 0.327 0.000 0.986 85 F HN 0.586 9.035 8.300 0.588 0.204 0.470 86 T N 0.884 115.440 114.554 0.004 0.000 2.951 86 T HA -0.367 3.687 4.350 -0.494 0.000 0.268 86 T C 1.570 176.217 174.700 -0.089 0.000 1.073 86 T CA 3.357 65.366 62.100 -0.153 0.000 1.134 86 T CB -0.113 68.793 68.868 0.064 0.000 0.884 86 T HN 0.629 8.954 8.240 0.325 0.110 0.479 87 F N 3.338 123.238 119.950 -0.083 0.000 2.084 87 F HA -0.325 4.164 4.527 -0.063 0.000 0.296 87 F C 0.806 176.546 175.800 -0.100 0.000 1.111 87 F CA 2.787 60.754 58.000 -0.055 0.000 1.224 87 F CB -0.053 38.958 39.000 0.019 0.000 0.991 87 F HN 0.233 8.491 8.300 0.262 0.199 0.471 88 H N -1.361 117.451 119.070 -0.431 0.000 2.457 88 H HA -0.276 3.717 4.556 -0.937 0.000 0.294 88 H C 2.243 177.221 175.328 -0.585 0.000 1.064 88 H CA 3.422 59.111 56.048 -0.599 0.000 1.330 88 H CB 0.123 29.692 29.762 -0.322 0.000 1.395 88 H HN 0.011 8.194 8.280 0.017 0.107 0.541 89 V N 2.990 122.366 119.914 -0.898 0.000 2.270 89 V HA -0.467 3.166 4.120 -0.811 0.000 0.245 89 V C 2.006 177.820 176.094 -0.466 0.000 1.043 89 V CA 4.180 66.063 62.300 -0.695 0.000 1.014 89 V CB 0.042 31.492 31.823 -0.622 0.000 0.645 89 V HN 0.244 7.799 8.190 -0.897 0.097 0.447 90 D N -1.102 119.096 120.400 -0.337 0.000 2.218 90 D HA -0.259 4.278 4.640 -0.172 0.000 0.204 90 D C 1.586 177.745 176.300 -0.235 0.000 0.976 90 D CA 3.167 57.042 54.000 -0.207 0.000 0.853 90 D CB 0.117 40.860 40.800 -0.094 0.000 0.939 90 D HN -0.044 8.011 8.370 -0.328 0.118 0.481 91 S N -1.374 114.112 115.700 -0.357 0.000 2.362 91 S HA -0.154 4.175 4.470 -0.235 0.000 0.221 91 S C 1.523 175.931 174.600 -0.319 0.000 1.032 91 S CA 2.884 60.873 58.200 -0.350 0.000 0.973 91 S CB 0.817 63.677 63.200 -0.567 0.000 0.849 91 S HN -0.390 7.523 8.310 -0.453 0.125 0.465 92 E N -1.513 118.411 120.200 -0.460 0.000 2.290 92 E HA 0.066 4.277 4.350 -0.231 0.000 0.197 92 E C 0.108 176.532 176.600 -0.294 0.000 0.948 92 E CA 0.943 57.106 56.400 -0.396 0.000 0.895 92 E CB 1.772 31.201 29.700 -0.451 0.000 0.865 92 E HN -0.049 7.837 8.360 -0.609 0.109 0.486 93 H N -3.391 115.590 119.070 -0.147 0.000 2.616 93 H HA 0.514 4.950 4.556 -0.199 0.000 0.229 93 H C -1.965 173.201 175.328 -0.270 0.000 1.418 93 H CA -3.168 52.741 56.048 -0.231 0.000 1.248 93 H CB -0.012 29.551 29.762 -0.331 0.000 1.822 93 H HN 0.199 7.959 8.280 -0.671 0.117 0.522 94 P HA -0.152 4.184 4.420 -0.140 0.000 0.217 94 P C -0.550 176.682 177.300 -0.112 0.000 1.151 94 P CA 1.100 64.123 63.100 -0.129 0.000 0.828 94 P CB 0.717 32.353 31.700 -0.106 0.000 0.788 95 N N -1.838 116.793 118.700 -0.115 0.000 2.531 95 N HA 0.076 4.756 4.740 -0.100 0.000 0.268 95 N C -1.404 174.020 175.510 -0.144 0.000 1.023 95 N CA -1.038 51.948 53.050 -0.106 0.000 0.896 95 N CB 1.109 39.554 38.487 -0.071 0.000 1.233 95 N HN -0.467 7.846 8.380 -0.113 0.000 0.512 96 V N 2.186 121.986 119.914 -0.189 0.000 2.448 96 V HA 0.440 4.440 4.120 -0.199 0.000 0.295 96 V C -2.017 174.014 176.094 -0.106 0.000 1.025 96 V CA -1.768 60.391 62.300 -0.235 0.000 0.859 96 V CB 0.728 32.193 31.823 -0.597 0.000 0.988 96 V HN -0.150 7.942 8.190 -0.164 0.000 0.431 97 V N 0.433 120.308 119.914 -0.065 0.000 2.686 97 V HA 0.437 4.678 4.120 -0.014 -0.130 0.306 97 V C -1.603 174.491 176.094 -0.001 0.000 1.065 97 V CA -0.692 61.593 62.300 -0.024 0.000 0.894 97 V CB 2.681 34.488 31.823 -0.027 0.000 1.004 97 V HN -0.150 7.996 8.190 -0.073 0.000 0.424 98 L N 6.759 127.993 121.223 0.019 0.000 3.829 98 L HA 0.294 4.647 4.340 0.021 0.000 0.208 98 L C -1.327 175.559 176.870 0.026 0.000 1.242 98 L CA 0.954 55.812 54.840 0.031 0.000 1.266 98 L CB 0.915 43.010 42.059 0.061 0.000 1.786 98 L HN 0.234 8.539 8.230 0.019 -0.063 0.713 99 N N -2.273 116.450 118.700 0.039 0.000 3.458 99 N HA 0.047 4.797 4.740 0.018 0.000 0.228 99 N C -1.877 173.659 175.510 0.043 0.000 1.248 99 N CA -0.015 53.055 53.050 0.034 0.000 1.187 99 N CB 1.183 39.694 38.487 0.040 0.000 1.130 99 N HN 0.150 8.563 8.380 0.055 0.000 0.812 100 S N -0.109 115.642 115.700 0.085 0.000 2.543 100 S HA 0.307 4.837 4.470 0.100 0.000 0.271 100 S C -1.855 172.866 174.600 0.202 0.000 1.148 100 S CA -0.340 57.952 58.200 0.154 0.000 0.914 100 S CB 2.617 65.960 63.200 0.239 0.000 1.096 100 S HN -0.087 8.273 8.310 0.084 0.000 0.471 101 S N 0.534 116.403 115.700 0.282 0.000 2.661 101 S HA 0.518 5.111 4.470 0.205 0.000 0.268 101 S C -2.494 172.380 174.600 0.457 0.000 1.162 101 S CA -0.030 58.327 58.200 0.263 0.000 0.817 101 S CB 2.792 66.068 63.200 0.126 0.000 1.141 101 S HN 0.028 8.526 8.310 0.312 0.000 0.477 102 Y N -0.650 119.645 120.300 -0.009 0.000 2.429 102 Y HA 0.931 5.777 4.550 0.022 -0.283 0.342 102 Y C -1.169 174.590 175.900 -0.235 0.000 1.004 102 Y CA -2.069 55.984 58.100 -0.079 0.000 1.075 102 Y CB 2.762 41.141 38.460 -0.135 0.000 1.214 102 Y HN 0.357 8.759 8.280 0.203 0.000 0.455 103 V N 1.556 121.386 119.914 -0.140 0.000 2.789 103 V HA 0.689 4.704 4.120 -0.510 -0.201 0.311 103 V C -2.418 173.483 176.094 -0.321 0.000 1.073 103 V CA -2.962 59.160 62.300 -0.296 0.000 0.921 103 V CB 4.493 36.237 31.823 -0.132 0.000 1.009 103 V HN 0.676 8.791 8.190 -0.125 0.000 0.426 104 C N 9.562 128.601 119.300 -0.434 0.000 2.416 104 C HA 0.464 4.982 4.460 -0.190 -0.172 0.355 104 C C 1.207 176.182 174.990 -0.024 0.000 1.211 104 C CA -1.755 57.136 59.018 -0.211 0.000 1.699 104 C CB -2.184 25.427 27.740 -0.216 0.000 2.310 104 C HN 0.311 8.110 8.230 -0.718 0.000 0.539 105 V N 7.622 127.540 119.914 0.008 0.000 2.469 105 V HA -0.345 3.782 4.120 0.013 0.000 0.251 105 V C 1.310 177.444 176.094 0.066 0.000 1.064 105 V CA 2.409 64.725 62.300 0.027 0.000 1.066 105 V CB -0.761 31.071 31.823 0.015 0.000 0.667 105 V HN 0.194 8.384 8.190 0.001 0.000 0.461 106 E N -1.344 118.924 120.200 0.112 0.000 2.077 106 E HA -0.227 4.181 4.350 0.097 0.000 0.193 106 E C 0.540 177.272 176.600 0.221 0.000 0.989 106 E CA 2.403 58.902 56.400 0.166 0.000 0.800 106 E CB -0.261 29.564 29.700 0.208 0.000 0.746 106 E HN 0.410 8.809 8.360 0.123 0.035 0.452 107 C N -4.125 115.329 119.300 0.256 0.000 2.912 107 C HA 0.122 4.645 4.460 0.105 0.000 0.274 107 C C -0.633 174.368 174.990 0.017 0.000 1.248 107 C CA -1.151 57.951 59.018 0.140 0.000 1.694 107 C CB 0.553 28.442 27.740 0.249 0.000 2.024 107 C HN -0.564 7.703 8.230 0.265 0.121 0.605 108 N N -1.916 116.833 118.700 0.081 0.000 2.696 108 N HA -0.408 4.413 4.740 0.066 -0.040 0.256 108 N C -1.905 173.714 175.510 0.183 0.000 1.031 108 N CA 1.114 54.222 53.050 0.097 0.000 0.730 108 N CB -1.479 37.072 38.487 0.105 0.000 0.894 108 N HN 0.022 8.208 8.380 0.096 0.252 0.544 109 F N -4.282 115.622 119.950 -0.076 0.000 2.536 109 F HA 0.472 5.141 4.527 0.236 0.000 0.322 109 F C -2.517 173.288 175.800 0.010 0.000 1.144 109 F CA -2.004 55.933 58.000 -0.105 0.000 0.924 109 F CB 2.772 41.381 39.000 -0.651 0.000 1.181 109 F HN -0.736 7.579 8.300 0.024 0.000 0.438 110 L N 6.886 128.111 121.223 0.004 0.000 2.307 110 L HA 0.513 4.818 4.340 -0.328 -0.162 0.282 110 L C -0.493 176.230 176.870 -0.245 0.000 1.051 110 L CA -0.885 53.845 54.840 -0.183 0.000 0.804 110 L CB 1.936 44.020 42.059 0.041 0.000 1.197 110 L HN 0.493 8.977 8.230 0.424 0.000 0.431 111 T N 1.195 115.549 114.554 -0.333 0.000 2.907 111 T HA 0.508 4.889 4.350 -0.090 -0.085 0.290 111 T C -0.420 174.192 174.700 -0.147 0.000 1.066 111 T CA -2.641 59.350 62.100 -0.181 0.000 1.012 111 T CB 2.995 71.781 68.868 -0.137 0.000 1.184 111 T HN 0.138 8.169 8.240 -0.348 0.000 0.522 112 K N 0.960 121.300 120.400 -0.100 0.000 2.444 112 K HA 0.075 4.352 4.320 -0.072 0.000 0.193 112 K C -0.088 176.473 176.600 -0.065 0.000 1.024 112 K CA 0.416 56.658 56.287 -0.075 0.000 1.077 112 K CB 0.144 32.609 32.500 -0.058 0.000 0.833 112 K HN -0.097 8.307 8.250 -0.065 -0.193 0.517 113 R N -2.117 118.324 120.500 -0.099 0.000 2.651 113 R HA 0.237 4.535 4.340 -0.071 0.000 0.278 113 R C 0.052 176.216 176.300 -0.227 0.000 1.010 113 R CA -1.048 54.971 56.100 -0.135 0.000 0.896 113 R CB 1.836 32.039 30.300 -0.162 0.000 1.211 113 R HN -0.774 7.355 8.270 -0.110 0.074 0.456 114 Y N 1.311 121.395 120.300 -0.361 0.000 2.421 114 Y HA -0.310 3.893 4.550 -0.577 0.000 0.292 114 Y C 0.007 175.740 175.900 -0.279 0.000 1.136 114 Y CA 1.169 58.950 58.100 -0.531 0.000 1.255 114 Y CB -0.977 36.963 38.460 -0.866 0.000 0.991 114 Y HN 0.553 8.860 8.280 0.045 0.000 0.552 115 D N 1.120 120.950 120.400 -0.951 0.000 2.117 115 D HA -0.362 3.832 4.640 -0.743 0.000 0.197 115 D C 1.726 177.831 176.300 -0.324 0.000 0.987 115 D CA 4.312 57.884 54.000 -0.713 0.000 0.829 115 D CB -1.025 39.407 40.800 -0.615 0.000 0.961 115 D HN 0.185 7.870 8.370 -1.050 0.056 0.460 116 A N -2.255 120.421 122.820 -0.240 0.000 2.070 116 A HA -0.160 4.110 4.320 -0.083 0.000 0.220 116 A C 0.568 178.078 177.584 -0.123 0.000 1.159 116 A CA 2.501 54.475 52.037 -0.106 0.000 0.656 116 A CB -0.254 18.758 19.000 0.021 0.000 0.800 116 A HN -0.551 7.416 8.150 -0.273 0.020 0.453 117 L N -5.595 115.486 121.223 -0.236 0.000 2.270 117 L HA 0.029 4.108 4.340 -0.434 0.000 0.210 117 L C 1.885 178.567 176.870 -0.314 0.000 1.104 117 L CA 1.207 55.814 54.840 -0.387 0.000 0.804 117 L CB -1.252 40.526 42.059 -0.469 0.000 0.937 117 L HN -0.535 7.404 8.230 -0.251 0.140 0.450 118 S N -0.255 115.343 115.700 -0.170 0.000 2.357 118 S HA -0.174 4.297 4.470 0.002 0.000 0.221 118 S C 1.690 176.328 174.600 0.062 0.000 1.031 118 S CA 3.143 61.321 58.200 -0.036 0.000 0.982 118 S CB 0.103 63.274 63.200 -0.049 0.000 0.853 118 S HN -0.645 7.397 8.310 -0.199 0.149 0.458 119 E N -0.138 120.075 120.200 0.022 0.000 2.347 119 E HA -0.286 4.125 4.350 0.101 0.000 0.196 119 E C 1.569 178.260 176.600 0.152 0.000 1.008 119 E CA 1.992 58.441 56.400 0.082 0.000 0.852 119 E CB -0.034 29.701 29.700 0.059 0.000 0.783 119 E HN -0.060 8.268 8.360 -0.053 0.000 0.505 120 H N 1.004 120.056 119.070 -0.031 0.000 2.265 120 H HA -0.385 3.890 4.556 -0.467 0.000 0.295 120 H C 2.115 177.669 175.328 0.377 0.000 1.084 120 H CA 4.978 61.025 56.048 -0.002 0.000 1.261 120 H CB 0.155 29.945 29.762 0.047 0.000 1.360 120 H HN -0.534 7.726 8.280 0.105 0.084 0.487 121 N N -1.550 117.480 118.700 0.550 0.000 2.453 121 N HA -0.256 4.806 4.740 0.338 -0.119 0.183 121 N C 1.654 177.304 175.510 0.233 0.000 1.041 121 N CA 2.190 55.455 53.050 0.359 0.000 0.900 121 N CB -1.021 37.608 38.487 0.238 0.000 0.961 121 N HN -0.207 8.611 8.380 0.730 0.000 0.443 122 L N -0.245 121.114 121.223 0.227 0.000 2.023 122 L HA -0.128 4.291 4.340 0.132 0.000 0.205 122 L C 0.622 177.582 176.870 0.149 0.000 1.073 122 L CA 2.852 57.788 54.840 0.161 0.000 0.745 122 L CB 0.349 42.492 42.059 0.141 0.000 0.900 122 L HN -0.846 7.353 8.230 0.264 0.190 0.435 123 K N -4.738 115.788 120.400 0.209 0.000 2.306 123 K HA -0.040 4.329 4.320 0.081 0.000 0.200 123 K C 1.684 178.351 176.600 0.110 0.000 1.083 123 K CA 1.840 58.220 56.287 0.156 0.000 0.959 123 K CB 0.354 32.942 32.500 0.147 0.000 0.994 123 K HN 0.086 8.504 8.250 0.280 0.000 0.492 124 Y N -1.548 118.693 120.300 -0.099 0.000 2.176 124 Y HA -0.168 4.243 4.550 -0.232 0.000 0.291 124 Y C 1.008 176.782 175.900 -0.210 0.000 1.122 124 Y CA 2.071 60.021 58.100 -0.251 0.000 1.128 124 Y CB 0.769 38.873 38.460 -0.593 0.000 1.005 124 Y HN -0.138 8.380 8.280 0.543 0.088 0.509 125 H N -2.582 116.503 119.070 0.025 0.000 2.410 125 H HA 0.478 5.054 4.556 0.034 0.000 0.232 125 H C -2.346 173.010 175.328 0.046 0.000 1.535 125 H CA -2.481 53.591 56.048 0.041 0.000 1.310 125 H CB 0.581 30.382 29.762 0.064 0.000 1.518 125 H HN 0.352 8.669 8.280 0.294 0.139 0.545 126 P HA 0.364 5.074 4.420 0.103 -0.228 0.274 126 P C -0.183 177.160 177.300 0.072 0.000 1.231 126 P CA -0.558 62.596 63.100 0.090 0.000 0.790 126 P CB 0.691 32.423 31.700 0.054 0.000 0.951 127 G N 1.939 110.774 108.800 0.059 0.000 3.876 127 G HA2 -0.060 3.922 3.960 0.037 0.000 0.203 127 G HA3 -0.060 3.929 3.960 0.048 0.000 0.203 127 G C -1.694 173.229 174.900 0.038 0.000 1.162 127 G CA 0.326 45.453 45.100 0.045 0.000 0.903 127 G HN 0.321 8.647 8.290 0.062 0.000 0.390 128 E N -0.358 119.864 120.200 0.038 0.000 2.456 128 E HA 0.127 4.497 4.350 0.033 0.000 0.278 128 E C -2.268 174.353 176.600 0.035 0.000 1.034 128 E CA -1.374 55.044 56.400 0.029 0.000 0.846 128 E CB 2.742 32.451 29.700 0.016 0.000 1.460 128 E HN -0.239 8.147 8.360 0.043 0.000 0.463 129 E N -0.234 119.990 120.200 0.040 0.000 2.518 129 E HA 0.128 4.526 4.350 0.079 0.000 0.240 129 E C -1.691 174.946 176.600 0.061 0.000 0.996 129 E CA -0.734 55.708 56.400 0.069 0.000 0.768 129 E CB 0.814 30.569 29.700 0.092 0.000 1.329 129 E HN 0.230 8.611 8.360 0.034 0.000 0.408 130 N N 4.492 123.204 118.700 0.020 0.000 2.701 130 N HA 0.171 4.954 4.740 0.071 0.000 0.258 130 N C -2.555 172.939 175.510 -0.027 0.000 1.262 130 N CA -0.316 52.747 53.050 0.021 0.000 0.780 130 N CB 2.369 40.851 38.487 -0.009 0.000 1.380 130 N HN 0.128 8.644 8.380 -0.051 -0.166 0.548 131 F N 2.329 122.285 119.950 0.011 0.000 2.458 131 F HA 0.472 5.107 4.527 -0.022 -0.121 0.330 131 F C 0.012 175.802 175.800 -0.017 0.000 1.082 131 F CA -0.991 57.004 58.000 -0.008 0.000 0.995 131 F CB 3.380 42.381 39.000 0.001 0.000 1.170 131 F HN -0.115 8.346 8.300 0.268 0.000 0.478 132 K N 3.348 123.884 120.400 0.228 0.000 2.238 132 K HA 0.387 4.755 4.320 0.079 0.000 0.239 132 K C -2.386 174.252 176.600 0.063 0.000 0.987 132 K CA -1.341 55.007 56.287 0.102 0.000 0.857 132 K CB 3.333 35.864 32.500 0.051 0.000 1.154 132 K HN 1.167 9.466 8.250 0.279 0.119 0.439 133 L N -4.617 116.605 121.223 -0.003 0.000 2.386 133 L HA 1.018 5.465 4.340 -0.107 -0.172 0.271 133 L C -0.829 176.039 176.870 -0.002 0.000 0.993 133 L CA -1.849 52.949 54.840 -0.070 0.000 0.819 133 L CB 3.002 44.952 42.059 -0.182 0.000 1.294 133 L HN 0.062 8.296 8.230 0.007 0.000 0.414 134 T N 2.756 117.315 114.554 0.007 0.000 3.032 134 T HA 0.269 4.643 4.350 0.040 0.000 0.312 134 T C -2.546 172.154 174.700 -0.001 0.000 1.078 134 T CA -0.799 61.312 62.100 0.019 0.000 1.028 134 T CB 2.406 71.271 68.868 -0.005 0.000 1.091 134 T HN 0.986 9.104 8.240 -0.030 0.103 0.457 135 M N 9.995 129.569 119.600 -0.043 0.000 2.055 135 M HA 0.389 4.900 4.480 -0.199 -0.150 0.347 135 M C -1.912 174.302 176.300 -0.143 0.000 1.123 135 M CA -0.619 54.563 55.300 -0.197 0.000 1.035 135 M CB 0.124 32.441 32.600 -0.473 0.000 1.484 135 M HN 0.433 8.712 8.290 -0.018 0.000 0.428 136 V N 3.248 123.095 119.914 -0.111 0.000 2.559 136 V HA 0.288 4.354 4.120 -0.090 0.000 0.289 136 V C -2.227 173.826 176.094 -0.068 0.000 1.036 136 V CA -1.766 60.486 62.300 -0.081 0.000 0.887 136 V CB 2.063 33.855 31.823 -0.051 0.000 1.022 136 V HN -0.229 7.898 8.190 -0.104 0.000 0.442 137 K N 5.975 126.333 120.400 -0.070 0.000 2.637 137 K HA 0.308 4.609 4.320 -0.032 0.000 0.248 137 K C -1.140 175.437 176.600 -0.039 0.000 0.971 137 K CA -1.028 55.231 56.287 -0.046 0.000 0.858 137 K CB 1.932 34.406 32.500 -0.044 0.000 1.170 137 K HN 0.140 8.340 8.250 -0.084 0.000 0.443 138 R N 4.500 124.984 120.500 -0.026 0.000 2.720 138 R HA 0.190 4.511 4.340 -0.031 0.000 0.272 138 R C 0.645 176.934 176.300 -0.019 0.000 0.991 138 R CA -0.820 55.266 56.100 -0.024 0.000 1.010 138 R CB 1.269 31.557 30.300 -0.022 0.000 1.141 138 R HN 0.338 8.596 8.270 -0.020 0.000 0.494 139 N N -0.936 117.752 118.700 -0.021 0.000 2.292 139 N HA -0.363 4.365 4.740 -0.021 0.000 0.219 139 N C -0.797 174.698 175.510 -0.025 0.000 1.011 139 N CA 2.294 55.331 53.050 -0.021 0.000 2.776 139 N CB -0.902 37.575 38.487 -0.017 0.000 0.819 139 N HN 0.540 8.906 8.380 -0.022 0.000 0.457 140 N N -0.250 118.437 118.700 -0.023 0.000 2.465 140 N HA 0.004 4.787 4.740 -0.035 -0.064 0.294 140 N C -0.619 174.875 175.510 -0.025 0.000 1.333 140 N CA 0.463 53.499 53.050 -0.024 0.000 0.932 140 N CB 0.948 39.431 38.487 -0.007 0.000 1.092 140 N HN 0.214 8.446 8.380 -0.018 0.138 0.519 141 Q N -0.165 119.624 119.800 -0.019 0.000 2.171 141 Q HA 0.166 4.488 4.340 -0.031 0.000 0.217 141 Q C -0.700 175.272 176.000 -0.046 0.000 0.995 141 Q CA -1.075 54.712 55.803 -0.026 0.000 0.979 141 Q CB 1.235 29.967 28.738 -0.010 0.000 1.152 141 Q HN -0.088 8.178 8.270 -0.006 0.000 0.525 142 T N -1.959 112.550 114.554 -0.074 0.000 2.747 142 T HA 0.134 4.413 4.350 -0.117 0.000 0.301 142 T C -0.620 173.969 174.700 -0.185 0.000 0.952 142 T CA -0.251 61.771 62.100 -0.130 0.000 0.983 142 T CB -0.424 68.355 68.868 -0.149 0.000 0.930 142 T HN 0.104 8.304 8.240 -0.066 0.000 0.494 143 I N -0.622 119.840 120.570 -0.180 0.000 2.934 143 I HA 0.277 4.314 4.170 -0.222 0.000 0.306 143 I C -1.959 174.038 176.117 -0.201 0.000 1.110 143 I CA -1.665 59.545 61.300 -0.150 0.000 1.019 143 I CB 3.636 41.644 38.000 0.013 0.000 1.227 143 I HN -0.446 7.678 8.210 -0.144 0.000 0.434 144 F N 2.363 122.252 119.950 -0.102 0.000 2.424 144 F HA 0.171 4.698 4.527 -0.195 -0.117 0.356 144 F C -0.005 175.596 175.800 -0.331 0.000 1.110 144 F CA -0.204 57.641 58.000 -0.259 0.000 1.161 144 F CB 0.478 39.181 39.000 -0.494 0.000 1.115 144 F HN 0.623 9.085 8.300 0.270 0.000 0.507 145 E N 3.345 123.493 120.200 -0.087 0.000 2.249 145 E HA 0.396 4.841 4.350 -0.132 -0.174 0.280 145 E C -1.261 175.255 176.600 -0.141 0.000 1.016 145 E CA -0.991 55.342 56.400 -0.111 0.000 0.830 145 E CB 2.049 31.713 29.700 -0.060 0.000 1.081 145 E HN 1.110 9.325 8.360 -0.060 0.109 0.395 146 Q N 5.647 125.354 119.800 -0.155 0.000 2.357 146 Q HA 0.762 5.267 4.340 -0.071 -0.208 0.266 146 Q C -0.692 175.435 176.000 0.212 0.000 1.021 146 Q CA -1.489 54.257 55.803 -0.095 0.000 0.784 146 Q CB 2.940 31.447 28.738 -0.385 0.000 1.243 146 Q HN 0.979 9.044 8.270 -0.164 0.107 0.465 147 T N 4.946 119.647 114.554 0.244 0.000 2.940 147 T HA 0.275 4.727 4.350 0.170 0.000 0.288 147 T C -1.164 173.542 174.700 0.010 0.000 1.033 147 T CA -1.336 60.852 62.100 0.147 0.000 1.033 147 T CB 2.450 71.329 68.868 0.018 0.000 1.079 147 T HN 0.094 8.429 8.240 0.159 0.000 0.496 148 I N -0.069 120.327 120.570 -0.290 0.000 2.676 148 I HA 0.261 4.294 4.170 -0.494 -0.159 0.309 148 I C -0.007 175.983 176.117 -0.212 0.000 0.990 148 I CA -1.451 59.571 61.300 -0.464 0.000 1.168 148 I CB 1.922 39.510 38.000 -0.687 0.000 1.343 148 I HN 0.595 9.067 8.210 -0.251 -0.413 0.482 149 N N 1.854 120.464 118.700 -0.149 0.000 2.270 149 N HA -0.025 4.686 4.740 -0.049 0.000 0.198 149 N C -0.734 174.778 175.510 0.003 0.000 1.117 149 N CA 0.671 53.688 53.050 -0.055 0.000 0.845 149 N CB 0.921 39.394 38.487 -0.023 0.000 0.980 149 N HN 0.101 8.374 8.380 -0.178 0.000 0.486 150 D N -0.494 119.896 120.400 -0.018 0.000 2.061 150 D HA 0.013 4.779 4.640 0.210 0.000 0.314 150 D C -0.506 175.878 176.300 0.141 0.000 1.237 150 D CA 1.376 55.436 54.000 0.100 0.000 1.206 150 D CB 1.120 41.946 40.800 0.044 0.000 1.911 150 D HN -0.602 7.613 8.370 -0.113 0.088 0.481 151 L N -0.732 120.494 121.223 0.006 0.000 2.675 151 L HA 0.075 4.503 4.340 0.145 0.000 0.239 151 L C 0.558 177.483 176.870 0.092 0.000 1.151 151 L CA 1.382 56.263 54.840 0.067 0.000 0.905 151 L CB -0.656 41.404 42.059 0.000 0.000 1.057 151 L HN 0.217 8.388 8.230 -0.099 0.000 0.435 152 T N -0.067 114.451 114.554 -0.059 0.000 3.035 152 T HA -0.213 4.171 4.350 -0.123 -0.109 0.268 152 T C 0.047 174.587 174.700 -0.266 0.000 1.109 152 T CA 2.411 64.382 62.100 -0.216 0.000 1.119 152 T CB 0.158 68.762 68.868 -0.439 0.000 0.900 152 T HN -0.238 7.814 8.240 -0.063 0.150 0.503 153 F N 0.000 119.993 119.950 0.072 0.000 2.286 153 F HA 0.000 4.563 4.527 0.060 0.000 0.279 153 F CA 0.000 58.036 58.000 0.061 0.000 1.383 153 F CB 0.000 39.022 39.000 0.036 0.000 1.145 153 F HN 0.000 8.369 8.300 0.215 0.060 0.574