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 1m5z_11_A DATA FIRST_RESID 16 DATA SEQUENCE SPTPVELHKV TLYKDSGMED FGFSVADGLL EKGVYVKNIR PAGPGDLGGL DATA SEQUENCE KPYDRLLQVN HVRTRDFDCC LVVPLIAESG NKLDLVISRN 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 16 S HA 0.000 4.448 4.470 -0.036 0.000 0.327 16 S C 0.000 174.576 174.600 -0.040 0.000 1.055 16 S CA 0.000 58.178 58.200 -0.037 0.000 1.107 16 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 17 P HA -0.050 4.350 4.420 -0.032 0.000 0.210 17 P C 0.078 177.354 177.300 -0.040 0.000 1.191 17 P CA 0.204 63.284 63.100 -0.034 0.000 0.917 17 P CB 0.417 32.101 31.700 -0.027 0.000 0.778 18 T N 0.093 114.623 114.554 -0.040 0.000 2.926 18 T HA 0.121 4.445 4.350 -0.044 0.000 0.307 18 T C -1.031 173.631 174.700 -0.065 0.000 1.059 18 T CA -1.324 60.748 62.100 -0.046 0.000 1.122 18 T CB 0.381 69.226 68.868 -0.039 0.000 0.972 18 T HN -0.047 8.172 8.240 -0.035 0.000 0.545 19 P HA -0.023 4.320 4.420 -0.128 0.000 0.234 19 P C -1.817 175.405 177.300 -0.130 0.000 1.167 19 P CA 0.775 63.805 63.100 -0.117 0.000 0.763 19 P CB 0.023 31.650 31.700 -0.122 0.000 0.835 20 V N -10.273 109.587 119.914 -0.090 0.000 3.258 20 V HA 0.107 4.230 4.120 -0.071 -0.046 0.299 20 V C -2.493 173.577 176.094 -0.041 0.000 1.376 20 V CA -2.347 59.910 62.300 -0.071 0.000 1.063 20 V CB 3.498 35.272 31.823 -0.082 0.000 1.103 20 V HN -0.812 7.259 8.190 -0.073 0.075 0.451 21 E N -0.160 120.028 120.200 -0.020 0.000 2.260 21 E HA 0.268 4.610 4.350 -0.013 0.000 0.266 21 E C -1.213 175.398 176.600 0.019 0.000 0.887 21 E CA -1.522 54.874 56.400 -0.006 0.000 0.777 21 E CB 2.475 32.170 29.700 -0.008 0.000 1.205 21 E HN 0.052 8.395 8.360 -0.013 0.009 0.414 22 L N 4.904 126.133 121.223 0.012 0.000 2.525 22 L HA 0.181 4.760 4.340 0.004 -0.236 0.278 22 L C 0.063 176.975 176.870 0.070 0.000 1.218 22 L CA 0.711 55.560 54.840 0.015 0.000 0.878 22 L CB 0.336 42.390 42.059 -0.008 0.000 1.127 22 L HN 0.582 8.811 8.230 -0.001 0.000 0.492 23 H N 5.845 124.883 119.070 -0.053 0.000 3.149 23 H HA 0.220 4.745 4.556 -0.053 0.000 0.334 23 H C -2.318 172.966 175.328 -0.073 0.000 1.000 23 H CA -1.231 54.782 56.048 -0.059 0.000 1.415 23 H CB 2.635 32.361 29.762 -0.060 0.000 1.819 23 H HN 0.907 9.085 8.280 -0.008 0.097 0.486 24 K N 7.285 127.554 120.400 -0.218 0.000 2.368 24 K HA -0.007 4.245 4.320 -0.318 -0.123 0.282 24 K C -0.623 175.688 176.600 -0.482 0.000 1.035 24 K CA 0.619 56.724 56.287 -0.303 0.000 0.973 24 K CB 0.441 32.864 32.500 -0.128 0.000 0.957 24 K HN 0.153 8.406 8.250 0.004 0.000 0.474 25 V N 5.408 125.039 119.914 -0.471 0.000 2.789 25 V HA 0.384 4.362 4.120 -0.236 0.000 0.311 25 V C -1.643 174.304 176.094 -0.245 0.000 1.073 25 V CA -1.400 60.681 62.300 -0.365 0.000 0.921 25 V CB 3.411 34.969 31.823 -0.441 0.000 1.009 25 V HN 1.030 8.982 8.190 -0.397 0.000 0.426 26 T N 7.581 122.013 114.554 -0.204 0.000 2.930 26 T HA 0.585 5.038 4.350 -0.225 -0.237 0.313 26 T C -0.872 173.610 174.700 -0.363 0.000 1.019 26 T CA -0.117 61.841 62.100 -0.236 0.000 1.004 26 T CB 0.797 69.558 68.868 -0.179 0.000 0.987 26 T HN 0.105 8.245 8.240 -0.167 0.000 0.456 27 L N 5.169 126.204 121.223 -0.313 0.000 2.335 27 L HA 0.359 4.442 4.340 -0.428 0.000 0.268 27 L C -1.673 175.104 176.870 -0.155 0.000 1.016 27 L CA -1.387 53.308 54.840 -0.242 0.000 0.805 27 L CB 2.766 44.910 42.059 0.142 0.000 1.311 27 L HN 0.194 8.267 8.230 -0.261 0.000 0.456 28 Y N -3.264 117.308 120.300 0.454 0.000 2.630 28 Y HA 0.917 5.884 4.550 0.364 -0.199 0.337 28 Y C -0.629 175.237 175.900 -0.057 0.000 1.051 28 Y CA -1.829 56.450 58.100 0.298 0.000 1.121 28 Y CB 3.734 42.263 38.460 0.114 0.000 1.299 28 Y HN 0.088 8.501 8.280 0.221 0.000 0.498 29 K N -0.439 119.915 120.400 -0.076 0.000 2.463 29 K HA 0.350 4.207 4.320 -0.771 0.000 0.255 29 K C -0.943 175.543 176.600 -0.189 0.000 0.942 29 K CA -2.097 53.892 56.287 -0.497 0.000 0.814 29 K CB 3.032 35.153 32.500 -0.632 0.000 1.122 29 K HN 0.414 8.683 8.250 0.163 0.078 0.425 30 D N 5.387 125.682 120.400 -0.175 0.000 2.348 30 D HA 0.033 4.634 4.640 -0.065 0.000 0.253 30 D C 0.838 177.086 176.300 -0.087 0.000 1.161 30 D CA 0.364 54.308 54.000 -0.094 0.000 0.876 30 D CB 1.112 41.869 40.800 -0.071 0.000 1.160 30 D HN 0.354 8.585 8.370 -0.232 0.000 0.459 31 S N 4.657 120.323 115.700 -0.057 0.000 2.423 31 S HA -0.310 4.135 4.470 -0.042 0.000 0.238 31 S C 1.330 175.904 174.600 -0.043 0.000 1.028 31 S CA 2.376 60.550 58.200 -0.043 0.000 1.000 31 S CB 0.042 63.225 63.200 -0.028 0.000 0.797 31 S HN 0.464 8.745 8.310 -0.048 0.000 0.487 32 G N -1.289 107.485 108.800 -0.044 0.000 2.459 32 G HA2 -0.058 3.883 3.960 -0.031 0.000 0.213 32 G HA3 -0.058 3.882 3.960 -0.033 0.000 0.213 32 G C -0.315 174.557 174.900 -0.047 0.000 1.155 32 G CA -0.193 44.885 45.100 -0.038 0.000 0.811 32 G HN -0.117 8.108 8.290 -0.046 0.038 0.534 33 M N -0.755 118.805 119.600 -0.066 0.000 2.250 33 M HA -0.032 4.414 4.480 -0.057 0.000 0.344 33 M C -0.662 175.578 176.300 -0.101 0.000 1.150 33 M CA 0.179 55.432 55.300 -0.078 0.000 1.147 33 M CB 1.267 33.812 32.600 -0.091 0.000 1.498 33 M HN -0.932 7.227 8.290 -0.071 0.088 0.461 34 E N 0.495 120.647 120.200 -0.081 0.000 2.290 34 E HA -0.090 4.213 4.350 -0.078 0.000 0.197 34 E C -0.698 175.854 176.600 -0.080 0.000 0.948 34 E CA 0.988 57.345 56.400 -0.072 0.000 0.895 34 E CB 1.050 30.727 29.700 -0.038 0.000 0.865 34 E HN 0.255 8.577 8.360 -0.063 0.000 0.486 35 D N -2.566 117.788 120.400 -0.075 0.000 2.283 35 D HA -0.035 4.589 4.640 -0.027 0.000 0.248 35 D C -0.140 176.112 176.300 -0.081 0.000 1.072 35 D CA -0.173 53.795 54.000 -0.053 0.000 0.929 35 D CB 0.836 41.612 40.800 -0.039 0.000 1.182 35 D HN -0.278 8.051 8.370 -0.068 0.000 0.433 36 F N 1.158 121.050 119.950 -0.097 0.000 2.664 36 F HA 0.091 4.641 4.527 0.038 0.000 0.301 36 F C -0.174 175.695 175.800 0.114 0.000 1.126 36 F CA 0.720 58.718 58.000 -0.003 0.000 1.373 36 F CB 0.604 39.591 39.000 -0.023 0.000 1.042 36 F HN 0.464 8.810 8.300 0.076 0.000 0.535 37 G N -3.645 105.259 108.800 0.174 0.000 2.137 37 G HA2 -0.372 3.660 3.960 0.120 0.000 0.237 37 G HA3 -0.372 3.723 3.960 0.225 0.000 0.237 37 G C -1.644 173.451 174.900 0.326 0.000 1.002 37 G CA -0.132 45.091 45.100 0.205 0.000 0.702 37 G HN 0.026 8.262 8.290 0.070 0.096 0.515 38 F N -4.621 115.380 119.950 0.084 0.000 2.775 38 F HA 0.514 5.220 4.527 0.034 -0.158 0.339 38 F C -2.646 173.182 175.800 0.047 0.000 1.159 38 F CA -2.258 55.773 58.000 0.053 0.000 1.145 38 F CB 1.768 40.796 39.000 0.046 0.000 1.408 38 F HN -0.974 7.308 8.300 0.013 0.027 0.597 39 S N 4.158 119.863 115.700 0.009 0.000 2.616 39 S HA 0.274 4.621 4.470 -0.205 0.000 0.277 39 S C -1.057 173.561 174.600 0.029 0.000 1.234 39 S CA -1.047 57.111 58.200 -0.071 0.000 1.028 39 S CB 1.679 64.862 63.200 -0.027 0.000 0.988 39 S HN -0.003 8.368 8.310 0.102 0.000 0.522 40 V N -1.804 118.099 119.914 -0.018 0.000 3.177 40 V HA 0.975 5.361 4.120 0.109 -0.201 0.319 40 V C -1.481 174.603 176.094 -0.016 0.000 1.125 40 V CA -3.600 58.721 62.300 0.035 0.000 1.029 40 V CB 2.989 34.832 31.823 0.034 0.000 1.119 40 V HN 0.023 8.168 8.190 -0.075 0.000 0.452 41 A N -0.371 122.415 122.820 -0.057 0.000 2.527 41 A HA 0.301 4.578 4.320 -0.072 0.000 0.293 41 A C -2.862 174.579 177.584 -0.237 0.000 1.117 41 A CA -1.310 50.664 52.037 -0.105 0.000 0.723 41 A CB 2.808 21.774 19.000 -0.057 0.000 1.313 41 A HN 0.826 8.832 8.150 -0.060 0.108 0.411 42 D N -1.397 118.891 120.400 -0.186 0.000 2.362 42 D HA 0.063 4.573 4.640 -0.217 0.000 0.242 42 D C 0.541 176.639 176.300 -0.338 0.000 1.132 42 D CA 0.330 54.202 54.000 -0.212 0.000 0.907 42 D CB 1.210 41.950 40.800 -0.100 0.000 1.195 42 D HN 0.048 8.350 8.370 -0.115 0.000 0.429 43 G N 0.839 109.454 108.800 -0.309 0.000 2.728 43 G HA2 0.463 4.375 3.960 -0.080 0.000 0.296 43 G HA3 0.463 4.315 3.960 -0.226 -0.027 0.296 43 G C -0.859 174.075 174.900 0.056 0.000 1.401 43 G CA -0.428 44.575 45.100 -0.162 0.000 1.007 43 G HN 0.187 8.350 8.290 -0.212 0.000 0.527 44 L N 5.843 127.119 121.223 0.088 0.000 2.354 44 L HA 0.102 4.475 4.340 0.055 0.000 0.212 44 L C 1.053 177.979 176.870 0.093 0.000 1.091 44 L CA 1.582 56.466 54.840 0.073 0.000 0.828 44 L CB 0.172 42.261 42.059 0.050 0.000 0.973 44 L HN 0.615 8.905 8.230 0.101 0.000 0.461 45 L N -1.840 119.463 121.223 0.133 0.000 2.554 45 L HA -0.022 4.360 4.340 0.070 0.000 0.226 45 L C 0.344 177.277 176.870 0.104 0.000 1.137 45 L CA 1.771 56.672 54.840 0.102 0.000 0.863 45 L CB 0.638 42.751 42.059 0.089 0.000 0.985 45 L HN -0.095 8.242 8.230 0.179 0.000 0.451 46 E N -3.860 116.440 120.200 0.167 0.000 3.083 46 E HA 0.019 4.424 4.350 0.092 0.000 0.168 46 E C -1.933 174.770 176.600 0.172 0.000 0.934 46 E CA -1.003 55.487 56.400 0.150 0.000 1.361 46 E CB 0.197 29.978 29.700 0.136 0.000 1.032 46 E HN -0.186 8.240 8.360 0.214 0.063 0.447 47 K N -0.525 119.954 120.400 0.133 0.000 4.768 47 K HA -0.422 4.086 4.320 0.076 -0.142 0.286 47 K C -0.692 175.981 176.600 0.123 0.000 0.770 47 K CA 1.153 57.500 56.287 0.100 0.000 0.824 47 K CB -1.802 30.743 32.500 0.075 0.000 1.900 47 K HN -0.138 8.183 8.250 0.118 0.000 0.407 48 G N -3.237 105.629 108.800 0.111 0.000 2.450 48 G HA2 0.546 4.752 3.960 0.114 0.000 0.273 48 G HA3 0.546 4.697 3.960 0.207 -0.066 0.273 48 G C -3.289 171.564 174.900 -0.078 0.000 1.221 48 G CA 0.523 45.690 45.100 0.111 0.000 0.900 48 G HN -0.126 8.099 8.290 0.068 0.106 0.483 49 V N -0.713 119.162 119.914 -0.065 0.000 2.808 49 V HA 0.861 4.803 4.120 -0.617 -0.192 0.308 49 V C -1.661 174.409 176.094 -0.041 0.000 1.099 49 V CA -1.507 60.631 62.300 -0.270 0.000 0.920 49 V CB 3.623 35.406 31.823 -0.066 0.000 1.014 49 V HN -0.040 8.225 8.190 0.125 0.000 0.425 50 Y N 0.778 121.133 120.300 0.091 0.000 2.665 50 Y HA 0.393 5.002 4.550 0.098 0.000 0.336 50 Y C -1.043 174.921 175.900 0.106 0.000 1.085 50 Y CA -3.434 54.725 58.100 0.100 0.000 1.096 50 Y CB 2.382 40.914 38.460 0.119 0.000 1.301 50 Y HN 0.290 8.208 8.280 -0.604 0.000 0.493 51 V N 0.376 120.453 119.914 0.272 0.000 2.470 51 V HA -0.097 4.346 4.120 0.299 -0.143 0.276 51 V C 0.308 176.460 176.094 0.097 0.000 1.040 51 V CA 1.410 63.847 62.300 0.228 0.000 1.008 51 V CB -0.330 31.609 31.823 0.193 0.000 0.990 51 V HN 0.537 9.000 8.190 0.271 -0.111 0.477 52 K N 9.781 130.231 120.400 0.083 0.000 2.262 52 K HA -0.107 4.206 4.320 -0.013 0.000 0.200 52 K C -0.647 175.956 176.600 0.004 0.000 1.049 52 K CA 0.424 56.723 56.287 0.019 0.000 0.979 52 K CB 0.980 33.491 32.500 0.019 0.000 0.773 52 K HN 0.982 9.166 8.250 0.113 0.134 0.474 53 N N -3.117 115.616 118.700 0.055 0.000 2.710 53 N HA 0.160 4.910 4.740 0.016 0.000 0.257 53 N C -2.633 172.951 175.510 0.123 0.000 1.327 53 N CA -0.068 53.014 53.050 0.053 0.000 0.861 53 N CB 4.431 42.940 38.487 0.037 0.000 1.532 53 N HN -0.546 7.898 8.380 0.106 0.000 0.499 54 I N -0.709 119.918 120.570 0.095 0.000 2.569 54 I HA 0.145 4.597 4.170 0.234 -0.142 0.290 54 I C -1.089 175.083 176.117 0.092 0.000 1.088 54 I CA -1.671 59.710 61.300 0.135 0.000 1.047 54 I CB 3.152 41.201 38.000 0.082 0.000 1.237 54 I HN 0.244 8.486 8.210 0.054 0.000 0.421 55 R N 6.777 127.343 120.500 0.109 0.000 2.484 55 R HA 0.104 4.478 4.340 0.057 0.000 0.293 55 R C -1.634 174.702 176.300 0.059 0.000 1.023 55 R CA -1.557 54.587 56.100 0.074 0.000 1.037 55 R CB 0.576 30.922 30.300 0.076 0.000 0.951 55 R HN 0.571 8.796 8.270 0.156 0.138 0.418 56 P HA -0.064 4.594 4.420 0.029 -0.221 0.266 56 P C -0.700 176.620 177.300 0.033 0.000 1.195 56 P CA 0.657 63.776 63.100 0.031 0.000 0.768 56 P CB 0.277 31.991 31.700 0.023 0.000 0.838 57 A N 2.048 124.887 122.820 0.030 0.000 2.714 57 A HA -0.386 3.952 4.320 0.030 0.000 0.305 57 A C -0.408 177.201 177.584 0.042 0.000 1.520 57 A CA 0.724 52.780 52.037 0.032 0.000 0.879 57 A CB -1.102 17.913 19.000 0.025 0.000 0.976 57 A HN 0.217 8.499 8.150 0.026 -0.117 0.487 58 G N -2.108 106.724 108.800 0.054 0.000 2.828 58 G HA2 0.240 4.235 3.960 0.058 0.000 0.244 58 G HA3 0.240 4.243 3.960 0.072 0.000 0.244 58 G C -2.131 172.824 174.900 0.091 0.000 1.365 58 G CA -1.487 43.654 45.100 0.068 0.000 1.041 58 G HN -0.489 7.800 8.290 0.054 0.033 0.560 59 P HA -0.116 4.399 4.420 0.157 0.000 0.215 59 P C 1.718 179.115 177.300 0.162 0.000 1.153 59 P CA 2.729 65.926 63.100 0.161 0.000 0.853 59 P CB 0.102 31.919 31.700 0.195 0.000 0.788 60 G N -2.992 105.922 108.800 0.190 0.000 2.402 60 G HA2 -0.332 3.673 3.960 0.076 0.000 0.216 60 G HA3 -0.332 3.859 3.960 0.171 -0.129 0.216 60 G C 1.115 176.028 174.900 0.021 0.000 1.162 60 G CA 1.822 46.992 45.100 0.118 0.000 0.777 60 G HN 0.056 8.474 8.290 0.212 0.000 0.539 61 D N 2.450 122.877 120.400 0.045 0.000 2.183 61 D HA -0.089 4.550 4.640 -0.002 0.000 0.203 61 D C 2.306 178.620 176.300 0.022 0.000 0.969 61 D CA 2.519 56.531 54.000 0.020 0.000 0.842 61 D CB -0.011 40.806 40.800 0.027 0.000 0.957 61 D HN -0.491 7.923 8.370 0.073 0.000 0.484 62 L N -1.455 119.795 121.223 0.045 0.000 2.141 62 L HA -0.199 4.166 4.340 0.043 0.000 0.209 62 L C 2.023 178.917 176.870 0.039 0.000 1.094 62 L CA 2.060 56.931 54.840 0.052 0.000 0.763 62 L CB -0.109 42.000 42.059 0.084 0.000 0.908 62 L HN 0.245 8.389 8.230 0.061 0.123 0.437 63 G N -3.724 105.090 108.800 0.022 0.000 2.426 63 G HA2 0.003 3.961 3.960 -0.003 0.000 0.214 63 G HA3 0.003 3.943 3.960 -0.033 0.000 0.214 63 G C 0.267 175.176 174.900 0.016 0.000 1.156 63 G CA 0.063 45.160 45.100 -0.003 0.000 0.802 63 G HN -0.405 7.783 8.290 0.028 0.119 0.534 64 G N -0.069 108.731 108.800 0.001 0.000 2.189 64 G HA2 -0.203 3.732 3.960 -0.041 0.000 0.113 64 G HA3 -0.203 3.744 3.960 -0.021 0.000 0.113 64 G C -0.590 174.317 174.900 0.012 0.000 1.038 64 G CA -0.551 44.541 45.100 -0.013 0.000 0.704 64 G HN -0.543 7.739 8.290 -0.014 0.000 0.490 65 L N 0.784 121.974 121.223 -0.055 0.000 2.313 65 L HA 0.030 4.336 4.340 -0.056 0.000 0.282 65 L C -0.818 175.989 176.870 -0.105 0.000 1.092 65 L CA 0.118 54.874 54.840 -0.140 0.000 0.831 65 L CB 0.184 41.983 42.059 -0.434 0.000 1.159 65 L HN -0.154 8.031 8.230 -0.075 0.000 0.442 66 K N 2.938 123.300 120.400 -0.063 0.000 2.221 66 K HA 0.482 4.773 4.320 -0.048 0.000 0.258 66 K C -2.207 174.369 176.600 -0.040 0.000 0.944 66 K CA -3.896 52.367 56.287 -0.040 0.000 0.823 66 K CB 0.086 32.578 32.500 -0.013 0.000 1.113 66 K HN 0.149 8.382 8.250 -0.028 0.000 0.431 67 P HA -0.270 4.019 4.420 -0.219 0.000 0.263 67 P C -0.894 176.282 177.300 -0.207 0.000 1.168 67 P CA 1.254 64.194 63.100 -0.268 0.000 0.759 67 P CB -0.025 31.402 31.700 -0.455 0.000 0.782 68 Y N -5.451 114.890 120.300 0.069 0.000 4.745 68 Y HA -0.413 4.182 4.550 0.076 0.000 0.295 68 Y C -0.748 175.144 175.900 -0.015 0.000 0.956 68 Y CA 1.352 59.458 58.100 0.009 0.000 1.684 68 Y CB -1.847 36.565 38.460 -0.079 0.000 1.002 68 Y HN -0.202 7.964 8.280 -0.189 0.000 0.430 69 D N 0.469 120.943 120.400 0.122 0.000 2.426 69 D HA -0.271 4.559 4.640 0.061 -0.153 0.271 69 D C 0.403 176.772 176.300 0.115 0.000 1.376 69 D CA 0.107 54.150 54.000 0.071 0.000 1.149 69 D CB -1.423 39.379 40.800 0.003 0.000 1.118 69 D HN -0.373 7.946 8.370 0.079 0.098 0.529 70 R N 3.538 124.114 120.500 0.127 0.000 2.404 70 R HA -0.128 4.653 4.340 0.430 -0.183 0.315 70 R C -0.521 175.853 176.300 0.124 0.000 1.032 70 R CA 0.154 56.401 56.100 0.246 0.000 0.992 70 R CB 0.235 30.665 30.300 0.217 0.000 0.959 70 R HN 0.017 8.230 8.270 0.044 0.084 0.428 71 L N 7.138 128.434 121.223 0.122 0.000 2.456 71 L HA -0.138 4.196 4.340 -0.011 0.000 0.277 71 L C -0.158 176.708 176.870 -0.006 0.000 1.124 71 L CA 1.221 56.080 54.840 0.032 0.000 0.880 71 L CB -0.980 41.106 42.059 0.045 0.000 1.192 71 L HN -0.053 8.285 8.230 0.180 0.000 0.463 72 L N 6.187 127.384 121.223 -0.043 0.000 2.056 72 L HA -0.065 4.250 4.340 -0.042 0.000 0.202 72 L C 0.101 176.893 176.870 -0.129 0.000 1.086 72 L CA 3.342 58.143 54.840 -0.064 0.000 0.758 72 L CB 0.570 42.598 42.059 -0.052 0.000 0.912 72 L HN 0.925 9.017 8.230 -0.054 0.105 0.446 73 Q N -2.738 116.985 119.800 -0.128 0.000 2.357 73 Q HA 0.446 4.820 4.340 -0.188 -0.147 0.266 73 Q C -0.950 174.961 176.000 -0.148 0.000 1.021 73 Q CA -0.894 54.821 55.803 -0.147 0.000 0.784 73 Q CB 1.273 29.944 28.738 -0.112 0.000 1.243 73 Q HN -0.678 7.524 8.270 -0.113 0.000 0.465 74 V N 4.120 123.936 119.914 -0.162 0.000 2.532 74 V HA 0.045 4.086 4.120 -0.132 0.000 0.295 74 V C 0.218 176.260 176.094 -0.087 0.000 1.041 74 V CA -1.749 60.473 62.300 -0.131 0.000 0.926 74 V CB 1.621 33.369 31.823 -0.125 0.000 0.992 74 V HN 0.330 8.390 8.190 -0.216 0.000 0.457 75 N N 7.345 126.002 118.700 -0.072 0.000 2.678 75 N HA -0.499 4.231 4.740 -0.017 0.000 0.249 75 N C -0.672 174.888 175.510 0.083 0.000 1.119 75 N CA 1.790 54.834 53.050 -0.009 0.000 0.718 75 N CB -0.693 37.796 38.487 0.003 0.000 1.060 75 N HN 0.510 8.828 8.380 -0.104 0.000 0.552 76 H N -7.808 111.220 119.070 -0.070 0.000 4.251 76 H HA -0.401 4.118 4.556 -0.061 0.000 0.125 76 H C -1.553 173.734 175.328 -0.069 0.000 0.689 76 H CA 2.258 58.271 56.048 -0.059 0.000 1.244 76 H CB -0.373 29.368 29.762 -0.036 0.000 0.672 76 H HN -0.002 8.208 8.280 -0.053 0.037 0.576 77 V N 0.689 120.635 119.914 0.054 0.000 2.583 77 V HA -0.073 4.054 4.120 0.011 0.000 0.287 77 V C -0.634 175.379 176.094 -0.135 0.000 1.051 77 V CA 0.409 62.694 62.300 -0.024 0.000 1.010 77 V CB 0.240 32.043 31.823 -0.032 0.000 0.988 77 V HN 0.095 8.112 8.190 0.033 0.193 0.478 78 R N 6.540 126.963 120.500 -0.129 0.000 2.404 78 R HA -0.150 4.086 4.340 -0.173 0.000 0.315 78 R C 0.167 176.165 176.300 -0.503 0.000 1.032 78 R CA 0.990 56.973 56.100 -0.195 0.000 0.992 78 R CB -0.848 29.406 30.300 -0.078 0.000 0.959 78 R HN 0.428 8.663 8.270 -0.058 0.000 0.428 79 T N -0.462 113.714 114.554 -0.631 0.000 3.672 79 T HA 0.211 3.305 4.350 -2.094 0.000 0.296 79 T C 0.634 175.087 174.700 -0.411 0.000 0.979 79 T CA -1.113 60.245 62.100 -1.236 0.000 1.013 79 T CB 1.549 69.555 68.868 -1.438 0.000 1.184 79 T HN 0.981 8.880 8.240 -0.386 0.110 0.477 80 R N 2.040 122.440 120.500 -0.167 0.000 2.066 80 R HA -0.157 4.383 4.340 -0.008 -0.205 0.232 80 R C -0.286 176.070 176.300 0.093 0.000 1.131 80 R CA 3.309 59.402 56.100 -0.011 0.000 0.955 80 R CB 0.071 30.373 30.300 0.002 0.000 0.851 80 R HN -0.138 8.025 8.270 -0.177 0.000 0.432 81 D N -4.798 115.692 120.400 0.150 0.000 2.434 81 D HA 0.028 4.998 4.640 0.152 -0.239 0.232 81 D C -0.628 175.856 176.300 0.306 0.000 1.166 81 D CA -0.919 53.196 54.000 0.193 0.000 0.830 81 D CB -0.757 40.133 40.800 0.150 0.000 0.960 81 D HN -0.122 8.326 8.370 0.130 0.000 0.497 82 F N -0.640 119.317 119.950 0.013 0.000 2.352 82 F HA -0.115 4.412 4.527 0.000 0.000 0.304 82 F C -1.001 174.790 175.800 -0.015 0.000 1.215 82 F CA -1.005 56.995 58.000 -0.000 0.000 1.121 82 F CB 1.099 40.098 39.000 -0.000 0.000 1.329 82 F HN -0.971 7.359 8.300 0.363 0.188 0.528 83 D N -2.517 117.931 120.400 0.079 0.000 2.272 83 D HA 0.338 4.982 4.640 0.007 0.000 0.247 83 D C 1.413 177.725 176.300 0.020 0.000 0.990 83 D CA -1.438 52.567 54.000 0.009 0.000 0.931 83 D CB 2.929 43.697 40.800 -0.052 0.000 1.195 83 D HN 0.052 8.411 8.370 -0.019 0.000 0.477 84 C N 1.444 120.733 119.300 -0.018 0.000 2.401 84 C HA -0.311 4.139 4.460 -0.017 0.000 0.276 84 C C 1.603 176.587 174.990 -0.011 0.000 1.233 84 C CA 2.281 61.285 59.018 -0.023 0.000 1.753 84 C CB -1.442 26.270 27.740 -0.046 0.000 2.029 84 C HN 0.784 8.992 8.230 -0.037 0.000 0.478 85 C N -0.354 118.933 119.300 -0.021 0.000 2.419 85 C HA -0.318 4.130 4.460 -0.019 0.000 0.283 85 C C 1.097 176.081 174.990 -0.010 0.000 1.373 85 C CA 3.481 62.486 59.018 -0.022 0.000 1.781 85 C CB -0.232 27.487 27.740 -0.035 0.000 1.886 85 C HN -0.427 7.951 8.230 -0.029 -0.165 0.520 86 L N -0.814 120.413 121.223 0.006 0.000 2.357 86 L HA -0.011 4.344 4.340 0.025 0.000 0.211 86 L C 1.000 177.967 176.870 0.161 0.000 1.075 86 L CA 2.647 57.520 54.840 0.055 0.000 0.830 86 L CB 0.649 42.678 42.059 -0.050 0.000 0.996 86 L HN -0.154 7.887 8.230 0.003 0.191 0.467 87 V N 0.348 120.344 119.914 0.136 0.000 2.488 87 V HA -0.464 3.733 4.120 0.128 0.000 0.246 87 V C 1.815 177.921 176.094 0.021 0.000 1.046 87 V CA 4.811 67.170 62.300 0.097 0.000 1.053 87 V CB -0.228 31.640 31.823 0.075 0.000 0.679 87 V HN 0.400 8.459 8.190 0.102 0.192 0.458 88 V N 0.492 120.405 119.914 -0.001 0.000 2.255 88 V HA -0.340 3.734 4.120 -0.077 0.000 0.247 88 V C -0.640 175.444 176.094 -0.016 0.000 1.051 88 V CA 6.989 69.268 62.300 -0.035 0.000 1.018 88 V CB -2.717 29.086 31.823 -0.033 0.000 0.641 88 V HN 0.452 8.539 8.190 0.010 0.109 0.445 89 P HA -0.168 4.265 4.420 0.022 0.000 0.216 89 P C 1.176 178.499 177.300 0.038 0.000 1.153 89 P CA 2.929 66.044 63.100 0.025 0.000 0.844 89 P CB -0.392 31.325 31.700 0.028 0.000 0.787 90 L N -4.664 116.587 121.223 0.047 0.000 2.129 90 L HA -0.342 4.196 4.340 0.053 -0.167 0.212 90 L C 1.239 178.106 176.870 -0.006 0.000 1.087 90 L CA 2.609 57.473 54.840 0.040 0.000 0.757 90 L CB -0.192 41.900 42.059 0.055 0.000 0.896 90 L HN -0.716 7.550 8.230 0.060 0.000 0.434 91 I N -4.354 116.197 120.570 -0.033 0.000 2.333 91 I HA -0.331 3.709 4.170 -0.216 0.000 0.246 91 I C 1.791 177.977 176.117 0.115 0.000 1.106 91 I CA 2.748 63.987 61.300 -0.100 0.000 1.411 91 I CB 0.484 38.364 38.000 -0.199 0.000 1.082 91 I HN -0.644 7.435 8.210 -0.024 0.117 0.420 92 A N -2.455 120.443 122.820 0.131 0.000 2.238 92 A HA 0.020 4.522 4.320 0.304 0.000 0.208 92 A C 0.013 177.686 177.584 0.149 0.000 1.177 92 A CA 1.082 53.227 52.037 0.179 0.000 0.804 92 A CB 0.121 19.166 19.000 0.074 0.000 0.823 92 A HN -0.508 7.605 8.150 0.053 0.068 0.482 93 E N -4.735 115.539 120.200 0.124 0.000 2.476 93 E HA -0.036 4.366 4.350 0.087 0.000 0.196 93 E C 0.662 177.331 176.600 0.116 0.000 1.029 93 E CA -0.363 56.095 56.400 0.097 0.000 0.896 93 E CB -0.344 29.395 29.700 0.065 0.000 1.012 93 E HN -0.318 7.926 8.360 0.102 0.177 0.475 94 S N 0.378 116.185 115.700 0.178 0.000 2.382 94 S HA -0.229 4.302 4.470 0.102 0.000 0.228 94 S C 1.118 175.825 174.600 0.179 0.000 1.027 94 S CA 2.811 61.115 58.200 0.174 0.000 0.991 94 S CB 0.181 63.513 63.200 0.221 0.000 0.823 94 S HN -0.713 7.682 8.310 0.246 0.062 0.469 95 G N -0.829 108.084 108.800 0.189 0.000 2.420 95 G HA2 -0.276 3.736 3.960 0.085 0.000 0.221 95 G HA3 -0.276 3.745 3.960 0.101 0.000 0.221 95 G C -1.086 173.882 174.900 0.114 0.000 1.117 95 G CA 1.283 46.454 45.100 0.119 0.000 0.657 95 G HN 0.237 8.649 8.290 0.231 0.017 0.512 96 N N -2.968 115.846 118.700 0.190 0.000 2.247 96 N HA 0.060 4.998 4.740 0.093 -0.142 0.317 96 N C -1.613 174.110 175.510 0.354 0.000 0.873 96 N CA 0.261 53.420 53.050 0.181 0.000 0.629 96 N CB 2.603 41.161 38.487 0.118 0.000 2.199 96 N HN 0.040 8.479 8.380 0.247 0.089 0.945 97 K N 1.635 122.245 120.400 0.350 0.000 2.345 97 K HA 0.443 5.201 4.320 0.438 -0.176 0.255 97 K C -2.318 174.395 176.600 0.189 0.000 0.934 97 K CA -1.000 55.487 56.287 0.333 0.000 0.801 97 K CB 3.102 35.753 32.500 0.251 0.000 1.137 97 K HN -0.358 8.051 8.250 0.264 0.000 0.424 98 L N 5.838 127.068 121.223 0.012 0.000 2.366 98 L HA 0.449 4.680 4.340 -0.182 0.000 0.266 98 L C -2.228 174.509 176.870 -0.222 0.000 1.010 98 L CA -1.326 53.349 54.840 -0.275 0.000 0.879 98 L CB 2.279 43.765 42.059 -0.955 0.000 1.228 98 L HN 0.836 8.986 8.230 0.054 0.113 0.439 99 D N 6.327 126.641 120.400 -0.145 0.000 2.317 99 D HA 0.437 5.128 4.640 -0.170 -0.153 0.234 99 D C -1.086 175.112 176.300 -0.169 0.000 1.112 99 D CA -0.535 53.375 54.000 -0.149 0.000 0.840 99 D CB 1.369 42.104 40.800 -0.109 0.000 1.078 99 D HN 0.259 8.569 8.370 -0.101 0.000 0.486 100 L N 0.148 121.254 121.223 -0.195 0.000 2.568 100 L HA 0.964 5.379 4.340 -0.175 -0.181 0.257 100 L C -2.233 174.508 176.870 -0.216 0.000 1.024 100 L CA -1.537 53.191 54.840 -0.188 0.000 0.854 100 L CB 3.642 45.603 42.059 -0.163 0.000 1.460 100 L HN 0.880 8.983 8.230 -0.212 0.000 0.409 101 V N -0.171 119.632 119.914 -0.185 0.000 2.313 101 V HA 0.296 4.272 4.120 -0.240 0.000 0.278 101 V C -0.695 175.308 176.094 -0.151 0.000 1.017 101 V CA -0.336 61.853 62.300 -0.185 0.000 0.823 101 V CB 0.160 31.899 31.823 -0.139 0.000 1.010 101 V HN -0.070 8.024 8.190 -0.161 0.000 0.443 102 I N 2.821 123.279 120.570 -0.187 0.000 2.924 102 I HA 0.881 5.217 4.170 -0.061 -0.202 0.316 102 I C -1.229 174.859 176.117 -0.047 0.000 1.014 102 I CA -3.182 58.056 61.300 -0.103 0.000 1.106 102 I CB 3.414 41.343 38.000 -0.119 0.000 1.311 102 I HN 0.200 8.230 8.210 -0.299 0.000 0.502 103 S N 0.788 116.485 115.700 -0.005 0.000 2.756 103 S HA 0.488 5.091 4.470 0.013 -0.125 0.303 103 S C -1.662 172.942 174.600 0.007 0.000 1.135 103 S CA -0.646 57.555 58.200 0.002 0.000 1.066 103 S CB 1.329 64.519 63.200 -0.016 0.000 1.008 103 S HN -0.025 8.274 8.310 0.009 0.017 0.482 104 R N 4.770 125.286 120.500 0.028 0.000 2.575 104 R HA 0.373 4.734 4.340 0.034 0.000 0.293 104 R C -1.462 174.843 176.300 0.008 0.000 0.983 104 R CA -2.143 53.980 56.100 0.039 0.000 0.887 104 R CB 2.626 32.972 30.300 0.077 0.000 1.184 104 R HN 0.267 8.480 8.270 0.041 0.082 0.445 105 N N 3.031 121.719 118.700 -0.020 0.000 2.416 105 N HA -0.051 4.660 4.740 -0.048 0.000 0.246 105 N C -1.065 174.432 175.510 -0.022 0.000 1.260 105 N CA -0.724 52.298 53.050 -0.048 0.000 0.897 105 N CB -0.434 37.989 38.487 -0.107 0.000 1.110 105 N HN 0.075 8.438 8.380 -0.029 0.000 0.439 106 P HA 0.000 4.405 4.420 -0.025 0.000 0.216 106 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 106 P CB 0.000 31.682 31.700 -0.030 0.000 0.726