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 2z59_1_A DATA FIRST_RESID 22 DATA SEQUENCE YLVEFRAGKM SLKGTTVTPD KRKGLVYIQQ TDDSLIHFCW KDRTSGTVED DATA SEQUENCE DLIIFPDDCE FKRVPQCPSG RVYVLKFKAG SKRLFFWMQE PKTDQDEEHC DATA SEQUENCE RKVNECLNN 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 22 Y HA 0.000 4.544 4.550 -0.010 0.000 0.201 22 Y C 0.000 175.891 175.900 -0.014 0.000 1.272 22 Y CA 0.000 58.087 58.100 -0.022 0.000 1.940 22 Y CB 0.000 38.474 38.460 0.023 0.000 1.050 23 L N -0.116 121.212 121.223 0.175 0.000 1.961 23 L HA -0.122 4.254 4.340 0.060 0.000 0.210 23 L C 0.168 177.085 176.870 0.079 0.000 1.072 23 L CA 2.472 57.365 54.840 0.088 0.000 0.749 23 L CB 0.455 42.552 42.059 0.064 0.000 0.889 23 L HN 0.148 8.511 8.230 0.221 0.000 0.432 24 V N -3.017 116.946 119.914 0.081 0.000 2.540 24 V HA 0.131 4.296 4.120 0.074 0.000 0.302 24 V C -1.984 174.134 176.094 0.040 0.000 1.035 24 V CA -1.147 61.197 62.300 0.073 0.000 0.873 24 V CB 1.286 33.160 31.823 0.085 0.000 0.992 24 V HN -0.631 7.608 8.190 0.081 0.000 0.428 25 E N 4.287 124.512 120.200 0.041 0.000 2.361 25 E HA 0.838 5.307 4.350 -0.229 -0.256 0.270 25 E C -1.286 175.272 176.600 -0.070 0.000 0.911 25 E CA -1.428 54.930 56.400 -0.071 0.000 0.818 25 E CB 2.061 31.779 29.700 0.030 0.000 1.332 25 E HN 0.145 8.545 8.360 0.067 0.000 0.402 26 F N 0.643 120.438 119.950 -0.258 0.000 2.629 26 F HA 0.541 4.923 4.527 -0.241 0.000 0.316 26 F C -1.976 173.688 175.800 -0.227 0.000 1.081 26 F CA -2.531 55.294 58.000 -0.291 0.000 0.954 26 F CB 3.112 41.801 39.000 -0.518 0.000 1.337 26 F HN 0.460 8.246 8.300 -0.857 0.000 0.474 27 R N 0.672 121.174 120.500 0.003 0.000 2.267 27 R HA 0.117 4.444 4.340 -0.209 -0.113 0.319 27 R C -0.943 175.363 176.300 0.011 0.000 1.067 27 R CA 0.344 56.398 56.100 -0.076 0.000 0.936 27 R CB 0.263 30.539 30.300 -0.041 0.000 1.006 27 R HN 0.645 8.974 8.270 0.098 0.000 0.452 28 A N 4.200 126.960 122.820 -0.099 0.000 2.540 28 A HA 0.554 4.933 4.320 -0.190 -0.172 0.297 28 A C -2.180 175.373 177.584 -0.052 0.000 1.056 28 A CA -0.537 51.460 52.037 -0.067 0.000 0.700 28 A CB 4.299 23.419 19.000 0.200 0.000 1.280 28 A HN 0.336 8.377 8.150 -0.182 0.000 0.398 29 G N 0.138 108.545 108.800 -0.655 0.000 2.448 29 G HA2 0.248 4.332 3.960 0.208 0.000 0.285 29 G HA3 0.248 3.572 3.960 -1.059 0.000 0.285 29 G C -2.481 172.400 174.900 -0.031 0.000 1.176 29 G CA -1.472 43.360 45.100 -0.448 0.000 0.852 29 G HN 0.565 8.085 8.290 -1.283 0.000 0.530 30 K N -0.416 119.977 120.400 -0.013 0.000 2.245 30 K HA 0.863 5.284 4.320 -0.018 -0.112 0.234 30 K C -1.340 175.222 176.600 -0.064 0.000 1.021 30 K CA -1.595 54.574 56.287 -0.197 0.000 0.898 30 K CB 3.395 35.410 32.500 -0.808 0.000 1.163 30 K HN 0.115 8.317 8.250 -0.081 0.000 0.459 31 M N -1.996 117.500 119.600 -0.174 0.000 2.518 31 M HA 0.452 5.025 4.480 -0.017 -0.104 0.300 31 M C -1.006 175.221 176.300 -0.121 0.000 1.175 31 M CA -0.631 54.629 55.300 -0.066 0.000 0.890 31 M CB 4.569 37.174 32.600 0.009 0.000 1.710 31 M HN -0.049 8.004 8.290 -0.396 0.000 0.453 32 S N 0.820 116.469 115.700 -0.085 0.000 2.513 32 S HA 0.399 4.824 4.470 -0.075 0.000 0.299 32 S C -1.012 173.556 174.600 -0.053 0.000 1.087 32 S CA -1.965 56.193 58.200 -0.071 0.000 1.012 32 S CB 2.760 65.921 63.200 -0.064 0.000 1.044 32 S HN 0.895 9.055 8.310 -0.067 0.109 0.485 33 L N 5.011 126.213 121.223 -0.035 0.000 2.401 33 L HA -0.008 4.301 4.340 -0.051 0.000 0.283 33 L C -0.424 176.428 176.870 -0.031 0.000 1.151 33 L CA -0.111 54.710 54.840 -0.032 0.000 0.942 33 L CB -0.676 41.379 42.059 -0.007 0.000 1.283 33 L HN 0.590 8.804 8.230 -0.027 0.000 0.442 34 K N 4.594 124.971 120.400 -0.038 0.000 2.220 34 K HA -0.033 4.272 4.320 -0.024 0.000 0.283 34 K C 0.925 177.508 176.600 -0.028 0.000 1.098 34 K CA -0.103 56.166 56.287 -0.030 0.000 0.928 34 K CB -0.136 32.345 32.500 -0.032 0.000 1.214 34 K HN -0.226 7.994 8.250 -0.050 0.000 0.442 35 G N 7.652 116.440 108.800 -0.021 0.000 5.206 35 G HA2 -0.417 3.535 3.960 -0.015 0.000 0.328 35 G HA3 -0.417 3.532 3.960 -0.019 0.000 0.328 35 G C -0.160 174.728 174.900 -0.020 0.000 1.382 35 G CA 1.592 46.681 45.100 -0.019 0.000 0.994 35 G HN 0.179 8.458 8.290 -0.018 0.000 0.800 36 T N 3.272 117.811 114.554 -0.026 0.000 3.253 36 T HA 0.185 4.522 4.350 -0.022 0.000 0.299 36 T C -1.497 173.177 174.700 -0.043 0.000 0.927 36 T CA -0.716 61.368 62.100 -0.028 0.000 0.926 36 T CB 0.911 69.766 68.868 -0.023 0.000 1.183 36 T HN 0.024 8.225 8.240 -0.029 0.022 0.557 37 T N 5.414 119.936 114.554 -0.053 0.000 2.812 37 T HA 0.281 4.580 4.350 -0.086 0.000 0.282 37 T C -1.784 172.858 174.700 -0.097 0.000 0.990 37 T CA -0.551 61.504 62.100 -0.076 0.000 0.960 37 T CB 2.278 71.106 68.868 -0.067 0.000 0.948 37 T HN -0.350 7.758 8.240 -0.045 0.105 0.438 38 V N 7.845 127.669 119.914 -0.149 0.000 2.446 38 V HA -0.123 4.042 4.120 -0.142 -0.130 0.276 38 V C 0.144 176.143 176.094 -0.157 0.000 1.030 38 V CA 0.896 63.081 62.300 -0.191 0.000 1.033 38 V CB -0.471 31.119 31.823 -0.388 0.000 0.993 38 V HN 0.580 8.668 8.190 -0.169 0.000 0.477 39 T N 11.582 126.071 114.554 -0.108 0.000 2.772 39 T HA 0.410 4.703 4.350 -0.095 0.000 0.288 39 T C -2.186 172.479 174.700 -0.058 0.000 0.994 39 T CA -2.705 59.346 62.100 -0.082 0.000 0.951 39 T CB 0.675 69.510 68.868 -0.056 0.000 0.933 39 T HN 0.986 9.061 8.240 -0.093 0.109 0.447 40 P HA -0.028 4.544 4.420 0.077 -0.107 0.275 40 P C -1.357 175.993 177.300 0.084 0.000 1.227 40 P CA -0.545 62.566 63.100 0.018 0.000 0.781 40 P CB 0.522 32.150 31.700 -0.120 0.000 0.906 41 D N 2.638 123.159 120.400 0.201 0.000 2.313 41 D HA 0.015 4.726 4.640 0.117 0.000 0.247 41 D C 0.674 177.179 176.300 0.343 0.000 1.094 41 D CA -0.546 53.572 54.000 0.198 0.000 0.925 41 D CB 2.334 43.200 40.800 0.110 0.000 1.188 41 D HN 0.564 8.987 8.370 0.266 0.106 0.430 42 K N 0.717 121.274 120.400 0.262 0.000 2.355 42 K HA 0.111 4.659 4.320 0.380 0.000 0.198 42 K C 0.364 177.142 176.600 0.297 0.000 1.039 42 K CA -0.472 55.987 56.287 0.286 0.000 1.075 42 K CB 0.721 33.321 32.500 0.167 0.000 0.870 42 K HN 0.211 8.578 8.250 0.194 0.000 0.540 43 R N 0.203 120.880 120.500 0.296 0.000 2.594 43 R HA -0.117 4.346 4.340 0.205 0.000 0.272 43 R C 0.021 176.491 176.300 0.283 0.000 1.074 43 R CA 0.161 56.427 56.100 0.275 0.000 1.105 43 R CB 0.519 31.010 30.300 0.318 0.000 1.008 43 R HN -0.258 8.521 8.270 0.294 -0.333 0.472 44 K N 2.888 123.382 120.400 0.157 0.000 2.171 44 K HA 0.043 4.408 4.320 0.075 0.000 0.274 44 K C -0.849 175.717 176.600 -0.057 0.000 1.110 44 K CA -0.070 56.255 56.287 0.064 0.000 0.952 44 K CB -0.912 31.607 32.500 0.032 0.000 1.309 44 K HN 0.578 8.904 8.250 0.128 0.000 0.414 45 G N 1.471 110.224 108.800 -0.078 0.000 2.597 45 G HA2 0.841 4.562 3.960 -0.642 0.000 0.317 45 G HA3 0.841 4.077 3.960 -1.206 0.000 0.317 45 G C -2.405 172.163 174.900 -0.553 0.000 1.230 45 G CA -2.056 42.684 45.100 -0.601 0.000 0.996 45 G HN -0.365 8.002 8.290 0.128 0.000 0.490 46 L N -4.561 116.162 121.223 -0.834 0.000 2.371 46 L HA 0.797 5.004 4.340 -0.494 -0.163 0.262 46 L C -2.181 174.233 176.870 -0.760 0.000 1.006 46 L CA -0.978 53.490 54.840 -0.621 0.000 0.818 46 L CB 4.285 46.083 42.059 -0.435 0.000 1.354 46 L HN 0.908 8.345 8.230 -1.130 0.115 0.415 47 V N 1.344 120.740 119.914 -0.862 0.000 2.370 47 V HA 0.545 4.302 4.120 -0.839 -0.140 0.283 47 V C -1.181 174.355 176.094 -0.931 0.000 1.023 47 V CA -0.672 61.012 62.300 -1.027 0.000 0.857 47 V CB 1.025 32.020 31.823 -1.380 0.000 0.985 47 V HN 0.871 8.364 8.190 -0.992 0.102 0.443 48 Y N 4.535 124.317 120.300 -0.864 0.000 2.477 48 Y HA 1.048 5.516 4.550 -0.567 -0.257 0.347 48 Y C -2.170 173.354 175.900 -0.627 0.000 0.981 48 Y CA -3.742 53.940 58.100 -0.697 0.000 1.033 48 Y CB 3.582 41.561 38.460 -0.803 0.000 1.245 48 Y HN 0.707 8.373 8.280 -1.023 0.000 0.455 49 I N 2.449 122.831 120.570 -0.314 0.000 2.359 49 I HA 0.476 4.639 4.170 -0.353 -0.205 0.284 49 I C -1.626 174.490 176.117 -0.001 0.000 1.018 49 I CA -1.264 59.909 61.300 -0.211 0.000 1.173 49 I CB 1.212 39.164 38.000 -0.080 0.000 1.326 49 I HN 0.631 8.760 8.210 -0.136 0.000 0.462 50 Q N 8.121 127.930 119.800 0.014 0.000 2.430 50 Q HA 0.161 4.692 4.340 0.318 0.000 0.245 50 Q C -1.733 174.372 176.000 0.175 0.000 1.021 50 Q CA -1.695 54.233 55.803 0.208 0.000 0.867 50 Q CB 1.475 30.374 28.738 0.267 0.000 1.210 50 Q HN 0.392 8.589 8.270 -0.121 0.000 0.487 51 Q N 9.183 129.058 119.800 0.125 0.000 2.423 51 Q HA 0.049 4.408 4.340 0.031 0.000 0.235 51 Q C -0.588 175.464 176.000 0.088 0.000 1.100 51 Q CA -0.495 55.347 55.803 0.065 0.000 0.908 51 Q CB 0.134 28.884 28.738 0.020 0.000 1.312 51 Q HN 0.415 8.766 8.270 0.134 0.000 0.497 52 T N 6.172 120.803 114.554 0.127 0.000 2.816 52 T HA 0.092 4.504 4.350 0.102 0.000 0.282 52 T C 0.663 175.402 174.700 0.065 0.000 0.993 52 T CA -1.913 60.259 62.100 0.120 0.000 0.994 52 T CB 1.326 70.311 68.868 0.195 0.000 1.025 52 T HN -0.086 8.253 8.240 0.164 0.000 0.529 53 D N -0.542 119.893 120.400 0.058 0.000 2.378 53 D HA -0.253 4.406 4.640 0.030 0.000 0.227 53 D C -0.114 176.214 176.300 0.047 0.000 1.012 53 D CA 2.116 56.140 54.000 0.041 0.000 0.905 53 D CB -0.246 40.575 40.800 0.035 0.000 0.895 53 D HN 0.393 8.800 8.370 0.063 0.000 0.532 54 D N -3.583 116.856 120.400 0.065 0.000 2.363 54 D HA -0.135 4.546 4.640 0.068 0.000 0.226 54 D C 0.020 176.357 176.300 0.061 0.000 1.020 54 D CA 0.052 54.096 54.000 0.074 0.000 0.892 54 D CB -1.103 39.763 40.800 0.109 0.000 0.900 54 D HN -0.177 8.160 8.370 0.082 0.082 0.531 55 S N -5.515 110.197 115.700 0.020 0.000 3.382 55 S HA -0.456 3.984 4.470 -0.049 0.000 0.293 55 S C -1.274 173.229 174.600 -0.162 0.000 1.262 55 S CA 1.990 60.177 58.200 -0.021 0.000 0.969 55 S CB -1.728 61.517 63.200 0.074 0.000 1.136 55 S HN -0.369 7.849 8.310 0.020 0.104 0.635 56 L N 0.052 121.163 121.223 -0.187 0.000 2.277 56 L HA 0.145 4.155 4.340 -0.550 0.000 0.284 56 L C -0.817 175.739 176.870 -0.523 0.000 1.028 56 L CA -0.981 53.613 54.840 -0.410 0.000 0.835 56 L CB 0.495 42.331 42.059 -0.372 0.000 1.215 56 L HN -0.095 8.362 8.230 -0.085 -0.279 0.425 57 I N 3.656 123.908 120.570 -0.530 0.000 2.460 57 I HA -0.107 3.938 4.170 -0.209 0.000 0.297 57 I C -0.772 175.192 176.117 -0.255 0.000 1.139 57 I CA -1.859 59.250 61.300 -0.319 0.000 1.340 57 I CB -2.275 35.556 38.000 -0.282 0.000 1.444 57 I HN 0.054 7.817 8.210 -0.746 0.000 0.557 58 H N 9.650 128.682 119.070 -0.063 0.000 2.934 58 H HA 0.299 5.110 4.556 -0.016 -0.265 0.273 58 H C -0.972 174.278 175.328 -0.129 0.000 1.121 58 H CA -0.790 55.221 56.048 -0.062 0.000 1.451 58 H CB -0.044 29.680 29.762 -0.064 0.000 1.469 58 H HN -0.020 8.237 8.280 -0.039 0.000 0.476 59 F N 7.962 127.833 119.950 -0.132 0.000 2.335 59 F HA 0.367 4.681 4.527 -0.355 0.000 0.365 59 F C -1.753 173.879 175.800 -0.281 0.000 1.122 59 F CA -0.792 57.058 58.000 -0.249 0.000 1.151 59 F CB 0.641 39.538 39.000 -0.172 0.000 1.282 59 F HN -0.199 8.214 8.300 0.188 0.000 0.513 60 C N 6.811 125.588 119.300 -0.873 0.000 2.614 60 C HA 0.402 4.716 4.460 -0.300 -0.035 0.320 60 C C -2.125 172.390 174.990 -0.791 0.000 1.200 60 C CA -1.958 56.610 59.018 -0.749 0.000 1.700 60 C CB 3.523 30.728 27.740 -0.892 0.000 2.275 60 C HN 0.794 8.296 8.230 -1.213 0.000 0.492 61 W N 2.847 123.877 121.300 -0.450 0.000 2.471 61 W HA 0.435 4.993 4.660 -0.430 -0.155 0.318 61 W C -2.448 174.016 176.519 -0.093 0.000 1.034 61 W CA -1.436 55.741 57.345 -0.281 0.000 1.224 61 W CB 2.864 32.287 29.460 -0.062 0.000 1.335 61 W HN 0.679 8.760 8.180 0.021 0.112 0.452 62 K N 8.820 128.873 120.400 -0.577 0.000 2.292 62 K HA 0.531 4.840 4.320 -0.249 -0.139 0.257 62 K C -2.089 173.965 176.600 -0.910 0.000 0.940 62 K CA -2.078 53.922 56.287 -0.477 0.000 0.811 62 K CB 4.135 36.510 32.500 -0.209 0.000 1.120 62 K HN 0.872 8.667 8.250 -0.758 0.000 0.428 63 D N 6.261 126.259 120.400 -0.671 0.000 2.351 63 D HA 0.036 4.163 4.640 -0.856 0.000 0.251 63 D C -0.293 175.818 176.300 -0.315 0.000 1.137 63 D CA 0.338 54.008 54.000 -0.550 0.000 0.879 63 D CB 1.351 42.049 40.800 -0.170 0.000 1.181 63 D HN 0.510 8.658 8.370 -0.371 0.000 0.448 64 R N 5.040 125.379 120.500 -0.268 0.000 2.240 64 R HA -0.110 4.119 4.340 -0.184 0.000 0.203 64 R C 1.041 177.282 176.300 -0.098 0.000 1.011 64 R CA 1.776 57.772 56.100 -0.174 0.000 1.007 64 R CB 0.358 30.564 30.300 -0.155 0.000 0.911 64 R HN 0.462 8.452 8.270 -0.292 0.105 0.468 65 T N 1.248 115.762 114.554 -0.068 0.000 2.668 65 T HA -0.211 4.126 4.350 -0.021 0.000 0.258 65 T C 1.320 176.005 174.700 -0.025 0.000 1.051 65 T CA 3.458 65.544 62.100 -0.025 0.000 1.155 65 T CB 0.203 69.079 68.868 0.013 0.000 0.864 65 T HN -0.175 8.389 8.240 -0.080 -0.371 0.413 66 S N -1.351 114.335 115.700 -0.023 0.000 2.517 66 S HA 0.088 4.550 4.470 -0.014 0.000 0.214 66 S C 1.237 175.815 174.600 -0.037 0.000 0.991 66 S CA 0.203 58.393 58.200 -0.017 0.000 0.906 66 S CB 1.851 65.054 63.200 0.006 0.000 0.789 66 S HN 0.051 8.826 8.310 -0.022 -0.478 0.513 67 G N 3.015 111.774 108.800 -0.069 0.000 2.147 67 G HA2 -0.258 3.751 3.960 -0.127 0.000 0.244 67 G HA3 -0.258 3.655 3.960 -0.077 0.000 0.244 67 G C -0.596 174.260 174.900 -0.074 0.000 1.005 67 G CA 0.669 45.715 45.100 -0.090 0.000 0.713 67 G HN -0.400 7.799 8.290 -0.081 0.043 0.515 68 T N 2.475 116.998 114.554 -0.051 0.000 2.806 68 T HA 0.074 4.417 4.350 -0.012 0.000 0.290 68 T C -1.039 173.659 174.700 -0.003 0.000 0.966 68 T CA -0.045 62.048 62.100 -0.011 0.000 1.060 68 T CB 1.236 70.121 68.868 0.028 0.000 0.927 68 T HN -0.795 7.383 8.240 -0.052 0.031 0.485 69 V N 7.746 127.675 119.914 0.024 0.000 2.408 69 V HA -0.068 4.212 4.120 0.051 -0.130 0.267 69 V C -0.126 176.041 176.094 0.121 0.000 1.047 69 V CA 0.663 63.003 62.300 0.067 0.000 0.937 69 V CB -0.196 31.673 31.823 0.077 0.000 0.999 69 V HN 0.594 8.795 8.190 0.018 0.000 0.472 70 E N 7.330 127.663 120.200 0.222 0.000 2.065 70 E HA -0.022 4.428 4.350 0.166 0.000 0.191 70 E C -0.099 176.616 176.600 0.192 0.000 0.960 70 E CA 1.642 58.184 56.400 0.236 0.000 0.824 70 E CB 0.835 30.747 29.700 0.355 0.000 0.793 70 E HN 0.297 8.831 8.360 0.290 0.000 0.459 71 D N 0.555 121.103 120.400 0.247 0.000 2.175 71 D HA 0.117 4.850 4.640 0.155 0.000 0.248 71 D C -1.615 174.754 176.300 0.114 0.000 1.047 71 D CA 0.873 54.988 54.000 0.192 0.000 0.883 71 D CB 1.613 42.574 40.800 0.268 0.000 1.180 71 D HN -0.653 7.943 8.370 0.377 0.000 0.438 72 D N 2.105 122.571 120.400 0.111 0.000 2.318 72 D HA 0.190 4.954 4.640 0.020 -0.112 0.233 72 D C -1.427 174.967 176.300 0.156 0.000 1.348 72 D CA -0.048 54.001 54.000 0.083 0.000 0.983 72 D CB 1.227 42.056 40.800 0.049 0.000 1.416 72 D HN 0.044 8.492 8.370 0.131 0.000 0.558 73 L N 2.897 124.243 121.223 0.204 0.000 2.271 73 L HA 0.462 4.907 4.340 0.176 0.000 0.265 73 L C -1.186 175.795 176.870 0.184 0.000 1.013 73 L CA -1.636 53.331 54.840 0.212 0.000 0.820 73 L CB 4.123 46.342 42.059 0.265 0.000 1.352 73 L HN 0.078 8.431 8.230 0.205 0.000 0.443 74 I N -0.258 120.397 120.570 0.141 0.000 2.388 74 I HA 0.087 4.282 4.170 -0.147 -0.113 0.281 74 I C -0.838 175.351 176.117 0.119 0.000 1.046 74 I CA -0.765 60.559 61.300 0.040 0.000 1.187 74 I CB 0.044 38.105 38.000 0.101 0.000 1.351 74 I HN 0.048 8.357 8.210 0.165 0.000 0.472 75 I N 6.404 126.968 120.570 -0.010 0.000 2.428 75 I HA 0.060 4.312 4.170 0.135 0.000 0.289 75 I C -1.415 174.609 176.117 -0.154 0.000 1.019 75 I CA -2.264 59.033 61.300 -0.005 0.000 1.351 75 I CB -0.052 37.893 38.000 -0.091 0.000 1.412 75 I HN 0.645 8.697 8.210 -0.092 0.103 0.513 76 F N 5.817 125.761 119.950 -0.010 0.000 2.588 76 F HA 0.451 4.965 4.527 -0.022 0.000 0.314 76 F C -2.527 173.262 175.800 -0.019 0.000 1.069 76 F CA -2.630 55.362 58.000 -0.014 0.000 0.931 76 F CB 3.663 42.663 39.000 0.001 0.000 1.260 76 F HN -0.497 7.935 8.300 0.220 0.000 0.465 77 P HA -0.265 4.367 4.420 0.040 -0.188 0.261 77 P C 0.443 177.792 177.300 0.083 0.000 1.173 77 P CA 1.047 64.202 63.100 0.092 0.000 0.760 77 P CB -0.063 31.695 31.700 0.097 0.000 0.783 78 D N 1.508 121.931 120.400 0.038 0.000 2.527 78 D HA -0.472 4.173 4.640 0.009 0.000 0.160 78 D C 0.021 176.337 176.300 0.026 0.000 1.646 78 D CA 3.170 57.185 54.000 0.025 0.000 1.652 78 D CB -0.506 40.312 40.800 0.030 0.000 1.337 78 D HN 0.409 9.112 8.370 0.021 -0.320 0.432 79 D N -0.999 119.438 120.400 0.061 0.000 2.084 79 D HA -0.147 4.544 4.640 0.085 0.000 0.194 79 D C -0.410 175.913 176.300 0.038 0.000 0.990 79 D CA 2.703 56.758 54.000 0.091 0.000 0.826 79 D CB 1.037 41.933 40.800 0.160 0.000 0.971 79 D HN -0.269 8.018 8.370 0.088 0.135 0.453 80 C N -2.505 116.754 119.300 -0.068 0.000 2.239 80 C HA 0.342 4.458 4.460 -0.575 0.000 0.323 80 C C -1.262 173.561 174.990 -0.279 0.000 1.205 80 C CA -2.491 56.296 59.018 -0.386 0.000 1.584 80 C CB -0.971 26.452 27.740 -0.528 0.000 2.201 80 C HN -0.675 7.547 8.230 -0.013 0.000 0.475 81 E N 5.266 125.316 120.200 -0.250 0.000 2.014 81 E HA 0.143 4.446 4.350 -0.078 0.000 0.275 81 E C -2.058 174.480 176.600 -0.103 0.000 0.997 81 E CA -1.787 54.536 56.400 -0.127 0.000 0.804 81 E CB 1.622 31.269 29.700 -0.088 0.000 1.090 81 E HN 0.718 8.797 8.360 -0.300 0.101 0.401 82 F N 8.946 128.775 119.950 -0.201 0.000 2.445 82 F HA 0.233 4.803 4.527 -0.170 -0.146 0.359 82 F C -1.230 174.555 175.800 -0.026 0.000 1.101 82 F CA 0.634 58.552 58.000 -0.137 0.000 1.177 82 F CB 0.761 39.681 39.000 -0.134 0.000 1.110 82 F HN 0.313 8.659 8.300 0.077 0.000 0.522 83 K N 6.236 126.383 120.400 -0.421 0.000 2.509 83 K HA 0.429 4.663 4.320 -0.144 0.000 0.266 83 K C -2.322 174.053 176.600 -0.375 0.000 0.987 83 K CA -1.890 54.232 56.287 -0.275 0.000 0.868 83 K CB 4.442 36.837 32.500 -0.176 0.000 1.421 83 K HN 0.725 8.620 8.250 -0.592 0.000 0.444 84 R N 2.439 122.737 120.500 -0.336 0.000 2.536 84 R HA 0.040 3.920 4.340 -0.768 0.000 0.279 84 R C -1.101 174.999 176.300 -0.334 0.000 1.001 84 R CA -0.511 55.237 56.100 -0.588 0.000 1.027 84 R CB 1.318 31.127 30.300 -0.818 0.000 1.096 84 R HN 0.265 8.400 8.270 -0.225 0.000 0.502 85 V N 5.136 124.884 119.914 -0.276 0.000 2.353 85 V HA 0.315 4.379 4.120 -0.093 0.000 0.264 85 V C -0.758 175.274 176.094 -0.104 0.000 1.049 85 V CA -2.915 59.318 62.300 -0.111 0.000 0.896 85 V CB -0.065 31.776 31.823 0.029 0.000 1.025 85 V HN 0.131 8.110 8.190 -0.351 0.000 0.475 86 P HA 0.013 4.386 4.420 -0.079 0.000 0.233 86 P C 0.118 177.396 177.300 -0.038 0.000 1.167 86 P CA 1.114 64.175 63.100 -0.066 0.000 0.770 86 P CB 0.361 32.027 31.700 -0.056 0.000 0.837 87 Q N -0.068 119.718 119.800 -0.024 0.000 2.412 87 Q HA 0.088 4.418 4.340 -0.016 0.000 0.298 87 Q C -1.132 174.862 176.000 -0.011 0.000 0.938 87 Q CA -0.708 55.087 55.803 -0.013 0.000 0.968 87 Q CB -1.944 26.791 28.738 -0.004 0.000 1.187 87 Q HN 0.588 8.789 8.270 -0.022 0.056 0.421 88 C N 0.368 119.658 119.300 -0.015 0.000 2.446 88 C HA 0.352 4.804 4.460 -0.014 0.000 0.329 88 C C -1.121 173.863 174.990 -0.011 0.000 1.166 88 C CA -2.585 56.427 59.018 -0.011 0.000 1.341 88 C CB 2.753 30.495 27.740 0.002 0.000 1.970 88 C HN -0.638 7.474 8.230 -0.024 0.103 0.452 89 P HA -0.141 4.275 4.420 -0.007 0.000 0.217 89 P C 0.323 177.625 177.300 0.003 0.000 1.150 89 P CA 1.336 64.431 63.100 -0.007 0.000 0.832 89 P CB 0.460 32.153 31.700 -0.012 0.000 0.787 90 S N -1.204 114.501 115.700 0.008 0.000 2.356 90 S HA -0.148 4.339 4.470 0.029 0.000 0.223 90 S C 0.996 175.625 174.600 0.047 0.000 1.032 90 S CA 1.406 59.624 58.200 0.031 0.000 1.005 90 S CB -0.134 63.088 63.200 0.036 0.000 0.867 90 S HN -0.341 7.952 8.310 0.000 0.017 0.449 91 G N -0.032 108.789 108.800 0.035 0.000 2.176 91 G HA2 -0.240 3.702 3.960 -0.030 0.000 0.253 91 G HA3 -0.240 3.732 3.960 0.019 0.000 0.253 91 G C 0.425 175.359 174.900 0.058 0.000 0.979 91 G CA 0.379 45.488 45.100 0.015 0.000 0.641 91 G HN 0.422 8.727 8.290 0.025 0.000 0.530 92 R N -2.572 118.021 120.500 0.156 0.000 2.334 92 R HA 0.140 4.856 4.340 0.369 -0.155 0.216 92 R C -0.747 175.810 176.300 0.428 0.000 0.905 92 R CA -1.450 54.843 56.100 0.322 0.000 1.064 92 R CB 0.094 30.613 30.300 0.366 0.000 1.046 92 R HN 0.056 8.336 8.270 0.139 0.073 0.508 93 V N 1.505 121.563 119.914 0.239 0.000 2.432 93 V HA 0.270 4.836 4.120 0.485 -0.155 0.271 93 V C -1.016 175.143 176.094 0.108 0.000 1.046 93 V CA 0.390 62.865 62.300 0.291 0.000 0.945 93 V CB -0.183 31.770 31.823 0.216 0.000 0.992 93 V HN -0.621 7.561 8.190 0.117 0.079 0.471 94 Y N 7.618 128.044 120.300 0.210 0.000 2.549 94 Y HA 0.215 4.754 4.550 -0.133 -0.068 0.339 94 Y C -1.860 173.975 175.900 -0.110 0.000 1.053 94 Y CA -0.898 57.184 58.100 -0.031 0.000 1.105 94 Y CB 4.126 42.552 38.460 -0.055 0.000 1.258 94 Y HN 1.145 9.687 8.280 0.626 0.113 0.478 95 V N 0.330 120.062 119.914 -0.303 0.000 2.733 95 V HA 0.742 4.853 4.120 -0.360 -0.207 0.306 95 V C -2.617 173.258 176.094 -0.365 0.000 1.084 95 V CA -2.219 59.799 62.300 -0.470 0.000 0.905 95 V CB 4.802 36.071 31.823 -0.924 0.000 1.010 95 V HN 1.254 9.061 8.190 -0.454 0.111 0.424 96 L N 9.613 130.784 121.223 -0.088 0.000 2.328 96 L HA 0.376 4.802 4.340 -0.040 -0.110 0.280 96 L C -2.153 174.564 176.870 -0.255 0.000 1.111 96 L CA -1.290 53.511 54.840 -0.064 0.000 0.909 96 L CB 0.341 42.433 42.059 0.055 0.000 1.277 96 L HN 1.150 9.263 8.230 -0.003 0.116 0.433 97 K N 7.638 127.877 120.400 -0.268 0.000 2.285 97 K HA 0.257 4.545 4.320 -0.053 0.000 0.286 97 K C -1.281 175.201 176.600 -0.196 0.000 1.072 97 K CA -0.832 55.358 56.287 -0.161 0.000 0.913 97 K CB 0.710 33.134 32.500 -0.125 0.000 1.067 97 K HN 0.619 8.718 8.250 -0.251 0.000 0.479 98 F N 8.080 128.018 119.950 -0.020 0.000 2.424 98 F HA 0.285 4.982 4.527 -0.001 -0.171 0.356 98 F C 0.184 175.982 175.800 -0.002 0.000 1.110 98 F CA 0.003 58.001 58.000 -0.004 0.000 1.161 98 F CB 0.370 39.373 39.000 0.005 0.000 1.115 98 F HN 0.728 9.248 8.300 0.366 0.000 0.507 99 K N 2.718 123.197 120.400 0.132 0.000 2.439 99 K HA -0.188 4.171 4.320 0.064 0.000 0.197 99 K C -0.403 176.252 176.600 0.092 0.000 1.041 99 K CA 1.488 57.825 56.287 0.082 0.000 0.970 99 K CB 0.056 32.584 32.500 0.047 0.000 0.773 99 K HN 0.461 8.770 8.250 0.100 0.000 0.479 100 A N -2.645 120.257 122.820 0.136 0.000 2.386 100 A HA 0.286 4.642 4.320 0.061 0.000 0.311 100 A C -0.398 177.230 177.584 0.074 0.000 1.068 100 A CA -0.649 51.442 52.037 0.089 0.000 0.743 100 A CB 1.524 20.569 19.000 0.075 0.000 1.258 100 A HN -0.623 7.581 8.150 0.214 0.074 0.429 101 G N 1.370 110.186 108.800 0.028 0.000 2.234 101 G HA2 -0.319 3.632 3.960 -0.015 0.000 0.260 101 G HA3 -0.319 3.611 3.960 -0.050 0.000 0.260 101 G C -0.132 174.768 174.900 0.001 0.000 0.987 101 G CA 0.380 45.474 45.100 -0.011 0.000 0.625 101 G HN 0.351 8.657 8.290 0.026 0.000 0.532 102 S N -3.149 112.578 115.700 0.045 0.000 3.587 102 S HA -0.502 4.015 4.470 0.078 0.000 0.337 102 S C -1.255 173.385 174.600 0.066 0.000 1.119 102 S CA 1.098 59.333 58.200 0.059 0.000 0.976 102 S CB -1.645 61.576 63.200 0.036 0.000 0.922 102 S HN 0.228 8.476 8.310 0.067 0.103 0.503 103 K N 0.812 121.256 120.400 0.072 0.000 2.205 103 K HA -0.050 4.286 4.320 0.027 0.000 0.279 103 K C -1.710 175.067 176.600 0.296 0.000 1.027 103 K CA 0.240 56.557 56.287 0.051 0.000 0.932 103 K CB 1.434 33.742 32.500 -0.320 0.000 1.032 103 K HN -0.848 7.427 8.250 0.083 0.024 0.466 104 R N 2.948 123.577 120.500 0.216 0.000 2.502 104 R HA 0.507 5.168 4.340 0.195 -0.203 0.298 104 R C -1.058 175.321 176.300 0.131 0.000 1.018 104 R CA -1.247 54.952 56.100 0.165 0.000 0.899 104 R CB 2.250 32.610 30.300 0.100 0.000 1.181 104 R HN 0.232 8.589 8.270 0.144 0.000 0.444 105 L N 4.261 125.534 121.223 0.083 0.000 2.305 105 L HA 0.349 4.695 4.340 0.010 0.000 0.284 105 L C -1.743 174.964 176.870 -0.273 0.000 1.013 105 L CA -1.192 53.638 54.840 -0.017 0.000 0.819 105 L CB 2.311 44.475 42.059 0.175 0.000 1.227 105 L HN 0.255 8.551 8.230 0.110 0.000 0.417 106 F N 2.257 122.009 119.950 -0.329 0.000 2.421 106 F HA 0.564 5.255 4.527 -0.004 -0.167 0.337 106 F C -0.663 174.886 175.800 -0.419 0.000 1.105 106 F CA -0.715 57.166 58.000 -0.198 0.000 1.049 106 F CB 2.214 41.172 39.000 -0.069 0.000 1.139 106 F HN 0.465 8.788 8.300 0.037 0.000 0.479 107 F N -0.308 119.910 119.950 0.448 0.000 2.599 107 F HA 0.770 5.666 4.527 0.373 -0.145 0.311 107 F C -1.710 174.423 175.800 0.555 0.000 1.076 107 F CA -1.671 56.593 58.000 0.439 0.000 0.937 107 F CB 4.900 44.168 39.000 0.447 0.000 1.282 107 F HN 0.937 9.429 8.300 0.503 0.110 0.460 108 W N -2.304 119.308 121.300 0.520 0.000 2.715 108 W HA 0.874 6.055 4.660 0.463 -0.242 0.331 108 W C -1.585 175.181 176.519 0.411 0.000 1.031 108 W CA -2.934 54.663 57.345 0.419 0.000 1.237 108 W CB 1.854 31.483 29.460 0.282 0.000 1.378 108 W HN 1.134 9.407 8.180 0.339 0.111 0.454 109 M N 3.324 123.214 119.600 0.484 0.000 2.252 109 M HA -0.217 4.430 4.480 0.278 0.000 0.348 109 M C 0.248 176.700 176.300 0.254 0.000 1.334 109 M CA 0.081 55.570 55.300 0.314 0.000 1.071 109 M CB -1.163 31.616 32.600 0.299 0.000 1.763 109 M HN 0.388 9.041 8.290 0.605 0.000 0.452 110 Q N 3.248 123.106 119.800 0.097 0.000 2.222 110 Q HA -0.048 4.409 4.340 0.196 0.000 0.206 110 Q C -0.570 175.516 176.000 0.144 0.000 0.877 110 Q CA -0.115 55.735 55.803 0.077 0.000 0.958 110 Q CB 0.416 29.095 28.738 -0.098 0.000 1.075 110 Q HN 0.221 8.553 8.270 0.103 0.000 0.483 111 E N 1.165 121.469 120.200 0.173 0.000 2.360 111 E HA 0.153 4.586 4.350 0.140 0.000 0.269 111 E C -0.538 176.146 176.600 0.140 0.000 1.022 111 E CA -1.979 54.514 56.400 0.155 0.000 0.887 111 E CB -0.081 29.718 29.700 0.166 0.000 0.990 111 E HN -0.149 8.230 8.360 0.198 0.100 0.426 112 P HA -0.126 4.359 4.420 0.108 0.000 0.218 112 P C -0.251 177.099 177.300 0.083 0.000 1.149 112 P CA 1.387 64.545 63.100 0.096 0.000 0.817 112 P CB 0.352 32.098 31.700 0.076 0.000 0.785 113 K N -1.406 119.037 120.400 0.071 0.000 2.267 113 K HA 0.137 4.490 4.320 0.054 0.000 0.246 113 K C 0.243 176.869 176.600 0.044 0.000 0.954 113 K CA -1.103 55.215 56.287 0.051 0.000 0.824 113 K CB 1.998 34.516 32.500 0.031 0.000 1.167 113 K HN -0.583 7.691 8.250 0.073 0.020 0.431 114 T N 0.317 114.895 114.554 0.039 0.000 3.144 114 T HA 0.042 4.421 4.350 0.047 0.000 0.249 114 T C 0.861 175.557 174.700 -0.006 0.000 1.089 114 T CA 0.873 62.993 62.100 0.034 0.000 0.989 114 T CB -0.006 68.894 68.868 0.053 0.000 0.992 114 T HN 0.547 8.810 8.240 0.039 0.000 0.540 115 D N 1.063 121.451 120.400 -0.021 0.000 2.378 115 D HA -0.120 4.504 4.640 -0.027 0.000 0.222 115 D C 0.339 176.582 176.300 -0.095 0.000 0.980 115 D CA 2.474 56.451 54.000 -0.039 0.000 0.907 115 D CB -0.247 40.538 40.800 -0.024 0.000 0.899 115 D HN 0.180 8.458 8.370 -0.007 0.088 0.527 116 Q N -3.670 116.028 119.800 -0.171 0.000 2.086 116 Q HA 0.266 4.430 4.340 -0.294 0.000 0.220 116 Q C -0.350 175.301 176.000 -0.581 0.000 0.792 116 Q CA -0.723 54.849 55.803 -0.384 0.000 1.062 116 Q CB 1.531 29.989 28.738 -0.466 0.000 1.198 116 Q HN -0.392 7.730 8.270 -0.132 0.068 0.466 117 D N 2.243 122.497 120.400 -0.243 0.000 2.075 117 D HA -0.289 4.247 4.640 -0.172 0.000 0.196 117 D C 1.431 177.692 176.300 -0.065 0.000 0.985 117 D CA 3.900 57.836 54.000 -0.105 0.000 0.834 117 D CB 0.160 41.035 40.800 0.125 0.000 0.987 117 D HN -0.583 7.599 8.370 -0.131 0.109 0.452 118 E N -2.313 117.916 120.200 0.047 0.000 2.153 118 E HA -0.357 4.137 4.350 0.241 0.000 0.194 118 E C 2.118 178.717 176.600 -0.003 0.000 0.988 118 E CA 2.989 59.448 56.400 0.098 0.000 0.811 118 E CB -0.532 29.215 29.700 0.079 0.000 0.746 118 E HN 0.190 8.574 8.360 0.040 0.000 0.466 119 E N -0.315 119.823 120.200 -0.105 0.000 2.058 119 E HA -0.321 4.002 4.350 -0.046 0.000 0.194 119 E C 2.393 178.945 176.600 -0.079 0.000 0.997 119 E CA 3.010 59.343 56.400 -0.111 0.000 0.801 119 E CB -0.621 28.972 29.700 -0.178 0.000 0.746 119 E HN 0.221 8.478 8.360 -0.140 0.019 0.450 120 H N -1.032 117.919 119.070 -0.198 0.000 2.321 120 H HA -0.200 4.189 4.556 -0.279 0.000 0.300 120 H C 2.570 177.737 175.328 -0.269 0.000 1.087 120 H CA 2.125 57.954 56.048 -0.366 0.000 1.319 120 H CB -0.485 28.790 29.762 -0.812 0.000 1.379 120 H HN -0.307 7.711 8.280 -0.436 0.000 0.501 121 C N -0.716 118.551 119.300 -0.056 0.000 2.413 121 C HA -0.420 4.184 4.460 0.239 0.000 0.276 121 C C 1.919 177.000 174.990 0.152 0.000 1.236 121 C CA 3.215 62.323 59.018 0.149 0.000 1.735 121 C CB -1.039 26.871 27.740 0.284 0.000 2.031 121 C HN -0.316 7.848 8.230 -0.110 0.000 0.474 122 R N -1.076 119.478 120.500 0.091 0.000 2.083 122 R HA -0.460 3.932 4.340 0.087 0.000 0.237 122 R C 2.526 178.855 176.300 0.047 0.000 1.137 122 R CA 3.964 60.106 56.100 0.069 0.000 0.951 122 R CB -0.336 29.989 30.300 0.042 0.000 0.851 122 R HN 0.336 8.539 8.270 0.067 0.106 0.434 123 K N -0.860 119.561 120.400 0.035 0.000 2.097 123 K HA -0.232 4.289 4.320 0.026 -0.186 0.206 123 K C 2.508 179.118 176.600 0.018 0.000 1.049 123 K CA 3.186 59.491 56.287 0.029 0.000 0.933 123 K CB -0.188 32.337 32.500 0.041 0.000 0.717 123 K HN -0.310 7.960 8.250 0.033 0.000 0.442 124 V N 0.826 120.743 119.914 0.005 0.000 2.261 124 V HA -0.488 3.618 4.120 -0.022 0.000 0.246 124 V C 1.864 177.928 176.094 -0.049 0.000 1.047 124 V CA 4.226 66.497 62.300 -0.048 0.000 1.015 124 V CB -0.788 30.911 31.823 -0.206 0.000 0.642 124 V HN 0.158 8.257 8.190 0.011 0.097 0.446 125 N N -0.161 118.547 118.700 0.014 0.000 2.104 125 N HA -0.386 4.359 4.740 0.009 0.000 0.190 125 N C 2.330 177.842 175.510 0.003 0.000 1.024 125 N CA 4.069 57.137 53.050 0.030 0.000 0.853 125 N CB -0.131 38.407 38.487 0.085 0.000 1.008 125 N HN 0.365 8.782 8.380 0.062 0.000 0.424 126 E N 0.297 120.502 120.200 0.009 0.000 2.051 126 E HA -0.337 4.016 4.350 0.004 0.000 0.192 126 E C 2.220 178.813 176.600 -0.012 0.000 0.991 126 E CA 3.002 59.404 56.400 0.003 0.000 0.799 126 E CB 0.111 29.817 29.700 0.009 0.000 0.748 126 E HN -0.169 8.193 8.360 0.019 0.009 0.449 127 C N -2.036 117.254 119.300 -0.017 0.000 2.440 127 C HA -0.191 4.421 4.460 -0.026 -0.168 0.278 127 C C 2.554 177.508 174.990 -0.060 0.000 1.295 127 C CA 4.337 63.338 59.018 -0.029 0.000 1.738 127 C CB 0.085 27.815 27.740 -0.016 0.000 1.987 127 C HN -0.407 7.817 8.230 -0.011 0.000 0.492 128 L N -0.603 120.579 121.223 -0.068 0.000 2.131 128 L HA -0.401 3.865 4.340 -0.122 0.000 0.210 128 L C 0.573 177.389 176.870 -0.090 0.000 1.092 128 L CA 2.814 57.592 54.840 -0.102 0.000 0.759 128 L CB -0.605 41.375 42.059 -0.132 0.000 0.903 128 L HN 0.219 8.415 8.230 -0.057 0.000 0.435 129 N N -5.758 112.911 118.700 -0.052 0.000 2.280 129 N HA 0.011 4.741 4.740 -0.017 0.000 0.192 129 N C -0.987 174.510 175.510 -0.022 0.000 1.109 129 N CA 0.791 53.826 53.050 -0.025 0.000 0.855 129 N CB 1.643 40.127 38.487 -0.005 0.000 0.974 129 N HN -0.527 7.807 8.380 -0.042 0.021 0.482 130 N N 0.000 118.675 118.700 -0.041 0.000 1.763 130 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 130 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 130 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 130 N HN 0.000 8.159 8.380 -0.053 0.189 0.667