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 2dl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEPN HLDVDLETRI PVINKVDGTL LVGEDAPRRA ELEMWLQGHP DATA SEQUENCE EFAVDPRFLA YMEDRRKQKW QRCKKNNSGP SSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.537 117.236 115.700 -0.002 0.000 2.519 2 S HA 0.229 4.695 4.470 -0.006 0.000 0.309 2 S C -0.563 174.027 174.600 -0.016 0.000 1.100 2 S CA -0.145 58.052 58.200 -0.006 0.000 1.059 2 S CB 1.728 64.927 63.200 -0.001 0.000 1.008 2 S HN 0.049 8.359 8.310 -0.000 0.000 0.478 3 S N 4.573 120.256 115.700 -0.030 0.000 2.634 3 S HA 0.234 4.684 4.470 -0.033 0.000 0.296 3 S C 0.938 175.502 174.600 -0.061 0.000 1.104 3 S CA -0.278 57.896 58.200 -0.042 0.000 0.920 3 S CB 2.081 65.251 63.200 -0.049 0.000 1.111 3 S HN 0.283 8.574 8.310 -0.032 0.000 0.493 4 G N 3.783 112.546 108.800 -0.062 0.000 2.815 4 G HA2 -0.332 3.589 3.960 -0.065 0.000 0.326 4 G HA3 -0.332 3.561 3.960 -0.112 0.000 0.326 4 G C -0.956 173.912 174.900 -0.055 0.000 1.191 4 G CA 0.881 45.936 45.100 -0.075 0.000 0.965 4 G HN 0.289 8.548 8.290 -0.051 0.000 0.564 5 S N 3.221 118.890 115.700 -0.052 0.000 2.619 5 S HA 0.312 4.778 4.470 -0.007 0.000 0.280 5 S C -1.375 173.263 174.600 0.064 0.000 1.150 5 S CA 0.053 58.256 58.200 0.006 0.000 0.978 5 S CB 2.745 65.968 63.200 0.039 0.000 1.041 5 S HN -0.081 8.171 8.310 -0.097 0.000 0.485 6 S N 5.827 121.562 115.700 0.060 0.000 2.733 6 S HA 0.151 4.721 4.470 0.165 0.000 0.294 6 S C -0.267 174.370 174.600 0.060 0.000 1.149 6 S CA 0.224 58.478 58.200 0.089 0.000 1.034 6 S CB 2.201 65.433 63.200 0.053 0.000 1.015 6 S HN 0.361 8.686 8.310 0.025 0.000 0.486 7 G N 3.195 112.039 108.800 0.074 0.000 2.741 7 G HA2 0.032 3.999 3.960 0.010 0.000 0.301 7 G HA3 0.032 4.003 3.960 0.017 0.000 0.301 7 G C -1.076 173.829 174.900 0.008 0.000 0.834 7 G CA 0.147 45.262 45.100 0.025 0.000 1.683 7 G HN 0.404 8.767 8.290 0.121 0.000 0.506 8 E N 1.961 122.159 120.200 -0.004 0.000 2.366 8 E HA 0.251 4.594 4.350 -0.012 0.000 0.278 8 E C -2.316 174.263 176.600 -0.035 0.000 0.923 8 E CA -2.463 53.930 56.400 -0.012 0.000 0.761 8 E CB 3.025 32.727 29.700 0.002 0.000 1.231 8 E HN -0.431 7.923 8.360 -0.009 0.000 0.443 9 P HA 0.091 4.447 4.420 -0.106 0.000 0.266 9 P C -1.505 175.730 177.300 -0.109 0.000 1.419 9 P CA 0.086 63.135 63.100 -0.084 0.000 1.112 9 P CB -0.539 31.123 31.700 -0.062 0.000 1.438 10 N N 2.593 121.210 118.700 -0.139 0.000 2.457 10 N HA 0.166 4.876 4.740 -0.050 0.000 0.290 10 N C -1.005 174.365 175.510 -0.234 0.000 1.232 10 N CA -0.740 52.244 53.050 -0.109 0.000 0.852 10 N CB 2.843 41.312 38.487 -0.030 0.000 1.313 10 N HN -0.274 8.027 8.380 -0.132 0.000 0.522 11 H N -0.254 118.826 119.070 0.017 0.000 2.713 11 H HA 0.269 4.839 4.556 0.024 0.000 0.340 11 H C -0.222 175.126 175.328 0.033 0.000 1.271 11 H CA -0.720 55.343 56.048 0.025 0.000 1.306 11 H CB 1.863 31.641 29.762 0.027 0.000 1.839 11 H HN 0.299 8.661 8.280 0.137 0.000 0.627 12 L N 1.329 122.674 121.223 0.203 0.000 2.584 12 L HA -0.174 4.241 4.340 0.126 0.000 0.272 12 L C -0.349 176.598 176.870 0.129 0.000 1.195 12 L CA 0.622 55.553 54.840 0.151 0.000 0.920 12 L CB 0.089 42.250 42.059 0.170 0.000 1.173 12 L HN 0.166 8.551 8.230 0.258 0.000 0.489 13 D N 4.737 125.202 120.400 0.108 0.000 2.469 13 D HA 0.252 4.943 4.640 0.084 0.000 0.251 13 D C -1.039 175.316 176.300 0.092 0.000 1.173 13 D CA 0.015 54.068 54.000 0.088 0.000 0.882 13 D CB 1.365 42.205 40.800 0.068 0.000 1.129 13 D HN 0.092 8.523 8.370 0.102 0.000 0.549 14 V N -1.842 118.127 119.914 0.093 0.000 3.156 14 V HA 0.414 4.589 4.120 0.093 0.000 0.311 14 V C -1.570 174.561 176.094 0.061 0.000 1.208 14 V CA -2.390 59.967 62.300 0.095 0.000 1.063 14 V CB 2.948 34.854 31.823 0.139 0.000 1.098 14 V HN -0.043 8.198 8.190 0.084 0.000 0.452 15 D N -1.310 119.120 120.400 0.051 0.000 2.192 15 D HA 0.262 4.919 4.640 0.028 0.000 0.246 15 D C 0.821 177.132 176.300 0.018 0.000 1.042 15 D CA -0.978 53.040 54.000 0.030 0.000 0.847 15 D CB 1.979 42.793 40.800 0.024 0.000 1.186 15 D HN -0.179 8.227 8.370 0.061 0.000 0.461 16 L N 0.955 122.185 121.223 0.010 0.000 2.034 16 L HA -0.499 3.840 4.340 -0.003 0.000 0.217 16 L C 2.066 178.929 176.870 -0.012 0.000 1.077 16 L CA 3.339 58.178 54.840 -0.001 0.000 0.769 16 L CB -0.491 41.568 42.059 0.000 0.000 0.890 16 L HN 0.575 8.812 8.230 0.013 0.000 0.435 17 E N -2.886 117.309 120.200 -0.008 0.000 2.085 17 E HA -0.221 4.115 4.350 -0.023 0.000 0.194 17 E C 0.941 177.527 176.600 -0.023 0.000 0.994 17 E CA 1.961 58.351 56.400 -0.016 0.000 0.801 17 E CB -0.515 29.179 29.700 -0.010 0.000 0.743 17 E HN 0.158 8.511 8.360 -0.001 0.006 0.453 18 T N 2.025 116.575 114.554 -0.007 0.000 2.933 18 T HA -0.296 4.052 4.350 -0.003 0.000 0.306 18 T C -0.695 173.983 174.700 -0.037 0.000 1.045 18 T CA 3.069 65.169 62.100 -0.001 0.000 1.143 18 T CB 0.427 69.322 68.868 0.045 0.000 1.003 18 T HN -0.083 8.189 8.240 0.004 -0.030 0.540 19 R N 4.947 125.414 120.500 -0.055 0.000 2.596 19 R HA 0.483 4.851 4.340 -0.152 -0.119 0.267 19 R C -0.763 175.440 176.300 -0.162 0.000 1.026 19 R CA -1.863 54.162 56.100 -0.125 0.000 1.087 19 R CB 1.578 31.797 30.300 -0.136 0.000 1.132 19 R HN 0.191 8.441 8.270 -0.033 0.000 0.531 20 I N 2.717 123.122 120.570 -0.276 0.000 2.410 20 I HA 0.285 4.156 4.170 -0.498 0.000 0.286 20 I C -2.112 173.789 176.117 -0.360 0.000 1.009 20 I CA -4.385 56.670 61.300 -0.408 0.000 1.111 20 I CB 0.640 38.369 38.000 -0.451 0.000 1.262 20 I HN -0.368 7.662 8.210 -0.300 0.000 0.443 21 P HA 0.197 4.716 4.420 -0.175 -0.204 0.271 21 P C -1.270 175.942 177.300 -0.146 0.000 1.216 21 P CA -0.904 62.095 63.100 -0.168 0.000 0.771 21 P CB 0.505 32.178 31.700 -0.045 0.000 0.864 22 V N -2.679 117.179 119.914 -0.093 0.000 2.851 22 V HA 0.526 4.937 4.120 0.049 -0.262 0.307 22 V C -2.000 174.225 176.094 0.219 0.000 1.129 22 V CA -1.926 60.400 62.300 0.044 0.000 0.932 22 V CB 3.673 35.519 31.823 0.037 0.000 1.024 22 V HN -0.329 7.791 8.190 -0.116 0.000 0.426 23 I N 4.899 125.609 120.570 0.233 0.000 2.307 23 I HA 0.293 4.786 4.170 0.259 -0.168 0.289 23 I C -1.038 175.193 176.117 0.191 0.000 1.021 23 I CA -2.289 59.145 61.300 0.223 0.000 1.224 23 I CB 1.581 39.649 38.000 0.114 0.000 1.376 23 I HN 0.635 8.839 8.210 0.174 0.111 0.470 24 N N 10.037 128.799 118.700 0.103 0.000 2.374 24 N HA -0.242 4.108 4.740 -0.649 0.000 0.241 24 N C -0.072 175.325 175.510 -0.189 0.000 1.262 24 N CA 1.899 54.692 53.050 -0.428 0.000 0.880 24 N CB 1.204 39.215 38.487 -0.793 0.000 1.105 24 N HN 0.321 8.877 8.380 0.293 0.000 0.438 25 K N 4.449 124.727 120.400 -0.203 0.000 2.335 25 K HA 0.038 4.319 4.320 -0.064 0.000 0.195 25 K C 1.129 177.667 176.600 -0.104 0.000 1.058 25 K CA 1.244 57.470 56.287 -0.103 0.000 0.988 25 K CB 0.229 32.689 32.500 -0.065 0.000 0.880 25 K HN -0.123 7.951 8.250 -0.294 0.000 0.513 26 V N 0.671 120.495 119.914 -0.151 0.000 2.244 26 V HA -0.279 3.792 4.120 -0.080 0.000 0.244 26 V C 1.379 177.420 176.094 -0.089 0.000 1.042 26 V CA 3.283 65.516 62.300 -0.112 0.000 1.006 26 V CB -0.046 31.701 31.823 -0.127 0.000 0.641 26 V HN -0.356 7.789 8.190 -0.222 -0.088 0.446 27 D N -1.024 119.310 120.400 -0.110 0.000 2.369 27 D HA 0.031 4.644 4.640 -0.045 0.000 0.231 27 D C 0.400 176.673 176.300 -0.046 0.000 0.967 27 D CA 0.389 54.351 54.000 -0.063 0.000 0.905 27 D CB 1.494 42.264 40.800 -0.049 0.000 1.044 27 D HN -0.507 8.032 8.370 -0.170 -0.271 0.487 28 G N -1.996 106.766 108.800 -0.062 0.000 2.237 28 G HA2 -0.265 3.925 3.960 -0.027 0.000 0.153 28 G HA3 -0.265 3.689 3.960 -0.011 0.000 0.153 28 G C -1.149 173.765 174.900 0.022 0.000 1.039 28 G CA -0.255 44.833 45.100 -0.021 0.000 0.719 28 G HN -0.296 7.923 8.290 -0.118 0.000 0.491 29 T N 1.064 115.647 114.554 0.048 0.000 2.799 29 T HA 0.101 4.504 4.350 0.087 0.000 0.286 29 T C -1.444 173.381 174.700 0.209 0.000 0.973 29 T CA -0.140 62.035 62.100 0.126 0.000 1.035 29 T CB 1.079 70.046 68.868 0.166 0.000 0.932 29 T HN -0.546 7.690 8.240 -0.006 0.000 0.469 30 L N 7.247 128.553 121.223 0.139 0.000 2.292 30 L HA 0.386 4.964 4.340 0.163 -0.140 0.284 30 L C -1.266 175.650 176.870 0.078 0.000 1.065 30 L CA -0.701 54.211 54.840 0.120 0.000 0.806 30 L CB 1.461 43.561 42.059 0.069 0.000 1.175 30 L HN 0.354 8.643 8.230 0.099 0.000 0.431 31 L N 7.239 128.478 121.223 0.026 0.000 2.296 31 L HA 0.299 4.602 4.340 -0.062 0.000 0.286 31 L C -1.670 175.142 176.870 -0.098 0.000 1.023 31 L CA -0.760 54.027 54.840 -0.087 0.000 0.812 31 L CB 0.656 42.555 42.059 -0.266 0.000 1.223 31 L HN 0.372 8.633 8.230 0.052 0.000 0.421 32 V N -1.751 118.112 119.914 -0.085 0.000 3.007 32 V HA 0.336 4.405 4.120 -0.086 0.000 0.311 32 V C 0.114 176.159 176.094 -0.082 0.000 1.120 32 V CA -2.055 60.200 62.300 -0.075 0.000 0.980 32 V CB 3.625 35.424 31.823 -0.040 0.000 1.033 32 V HN -0.156 7.989 8.190 -0.076 0.000 0.429 33 G N 3.702 112.455 108.800 -0.080 0.000 2.591 33 G HA2 -0.407 3.513 3.960 -0.067 0.000 0.298 33 G HA3 -0.407 3.517 3.960 -0.060 0.000 0.298 33 G C 1.115 175.957 174.900 -0.096 0.000 1.195 33 G CA 1.371 46.427 45.100 -0.074 0.000 0.989 33 G HN 0.188 8.434 8.290 -0.074 0.000 0.551 34 E N 4.085 124.237 120.200 -0.081 0.000 2.150 34 E HA -0.268 4.026 4.350 -0.094 0.000 0.193 34 E C 0.125 176.656 176.600 -0.117 0.000 0.985 34 E CA 2.290 58.637 56.400 -0.088 0.000 0.814 34 E CB -1.004 28.659 29.700 -0.062 0.000 0.752 34 E HN 0.385 8.706 8.360 -0.065 0.000 0.466 35 D N -0.731 119.601 120.400 -0.112 0.000 2.182 35 D HA -0.185 4.387 4.640 -0.112 0.000 0.201 35 D C 0.010 176.170 176.300 -0.233 0.000 0.986 35 D CA 1.803 55.723 54.000 -0.134 0.000 0.847 35 D CB 0.158 40.900 40.800 -0.097 0.000 0.942 35 D HN -0.501 7.796 8.370 -0.091 0.019 0.467 36 A N 0.443 123.109 122.820 -0.257 0.000 2.316 36 A HA 0.336 4.349 4.320 -0.511 0.000 0.284 36 A C -2.231 175.092 177.584 -0.436 0.000 1.115 36 A CA -2.082 49.722 52.037 -0.389 0.000 0.812 36 A CB 0.165 18.977 19.000 -0.313 0.000 1.064 36 A HN -0.640 7.264 8.150 -0.195 0.129 0.489 37 P HA 0.033 4.144 4.420 -0.515 0.000 0.275 37 P C -0.916 176.151 177.300 -0.390 0.000 1.270 37 P CA -0.770 61.935 63.100 -0.658 0.000 0.791 37 P CB 1.021 31.973 31.700 -1.247 0.000 1.089 38 R N -2.572 117.767 120.500 -0.268 0.000 2.312 38 R HA 0.145 4.390 4.340 -0.158 0.000 0.311 38 R C 0.905 177.126 176.300 -0.132 0.000 1.004 38 R CA -0.987 55.017 56.100 -0.159 0.000 0.902 38 R CB 1.088 31.333 30.300 -0.092 0.000 1.073 38 R HN -0.406 7.858 8.270 -0.257 -0.148 0.457 39 R N 3.730 124.163 120.500 -0.112 0.000 2.134 39 R HA -0.418 3.855 4.340 -0.112 0.000 0.248 39 R C 2.053 178.330 176.300 -0.038 0.000 1.143 39 R CA 3.183 59.235 56.100 -0.081 0.000 0.957 39 R CB -0.306 29.966 30.300 -0.048 0.000 0.867 39 R HN -0.090 8.114 8.270 -0.110 0.000 0.441 40 A N -2.080 120.725 122.820 -0.024 0.000 1.859 40 A HA -0.289 4.033 4.320 0.003 0.000 0.217 40 A C 1.007 178.599 177.584 0.012 0.000 1.198 40 A CA 3.092 55.127 52.037 -0.003 0.000 0.629 40 A CB -0.509 18.490 19.000 -0.001 0.000 0.830 40 A HN -0.640 7.489 8.150 -0.031 0.002 0.446 41 E N -3.374 116.835 120.200 0.014 0.000 2.463 41 E HA -0.164 4.225 4.350 0.065 0.000 0.191 41 E C 1.179 177.840 176.600 0.101 0.000 1.083 41 E CA 0.398 56.834 56.400 0.059 0.000 0.872 41 E CB -1.453 28.289 29.700 0.069 0.000 0.966 41 E HN -0.118 8.238 8.360 -0.007 0.000 0.491 42 L N 0.334 121.584 121.223 0.045 0.000 2.131 42 L HA -0.323 4.051 4.340 0.056 0.000 0.210 42 L C 0.972 177.935 176.870 0.157 0.000 1.092 42 L CA 3.152 58.030 54.840 0.064 0.000 0.759 42 L CB -0.005 42.041 42.059 -0.022 0.000 0.903 42 L HN -0.346 7.637 8.230 0.009 0.252 0.435 43 E N -1.033 119.230 120.200 0.105 0.000 2.015 43 E HA -0.366 4.038 4.350 0.090 0.000 0.191 43 E C 1.587 178.250 176.600 0.105 0.000 0.991 43 E CA 2.547 59.002 56.400 0.091 0.000 0.802 43 E CB -0.853 28.879 29.700 0.053 0.000 0.759 43 E HN -0.591 7.795 8.360 0.074 0.019 0.447 44 M N -4.190 115.472 119.600 0.105 0.000 2.358 44 M HA -0.144 4.355 4.480 0.032 0.000 0.264 44 M C 1.608 177.974 176.300 0.110 0.000 1.064 44 M CA 2.463 57.811 55.300 0.080 0.000 1.093 44 M CB -0.148 32.497 32.600 0.076 0.000 1.401 44 M HN -0.283 8.067 8.290 0.099 0.000 0.440 45 W N 1.167 122.485 121.300 0.030 0.000 2.481 45 W HA -0.105 4.666 4.660 0.185 0.000 0.293 45 W C 0.906 177.471 176.519 0.077 0.000 1.201 45 W CA 3.195 60.611 57.345 0.118 0.000 1.328 45 W CB 1.027 30.561 29.460 0.122 0.000 1.112 45 W HN -0.411 7.828 8.180 0.339 0.145 0.546 46 L N -1.667 119.770 121.223 0.357 0.000 2.622 46 L HA -0.296 4.214 4.340 0.282 0.000 0.233 46 L C 1.525 178.402 176.870 0.011 0.000 1.156 46 L CA 2.195 57.169 54.840 0.224 0.000 0.866 46 L CB -0.612 41.586 42.059 0.231 0.000 0.980 46 L HN 0.148 8.498 8.230 0.377 0.106 0.448 47 Q N -1.217 118.539 119.800 -0.074 0.000 2.061 47 Q HA -0.113 4.187 4.340 -0.067 0.000 0.195 47 Q C 1.345 177.212 176.000 -0.221 0.000 0.967 47 Q CA 2.071 57.803 55.803 -0.118 0.000 0.829 47 Q CB 0.270 28.947 28.738 -0.100 0.000 0.900 47 Q HN -0.170 7.855 8.270 -0.059 0.210 0.450 48 G N -4.106 104.436 108.800 -0.430 0.000 2.939 48 G HA2 0.185 3.955 3.960 -0.316 0.000 0.216 48 G HA3 0.185 3.773 3.960 -0.619 0.000 0.216 48 G C 0.171 174.684 174.900 -0.645 0.000 1.125 48 G CA 0.093 44.878 45.100 -0.524 0.000 0.766 48 G HN -0.243 7.735 8.290 -0.520 0.000 0.541 49 H N -0.828 117.908 119.070 -0.557 0.000 2.467 49 H HA 0.441 4.694 4.556 -0.506 0.000 0.275 49 H C -1.243 173.769 175.328 -0.527 0.000 1.131 49 H CA -2.735 52.806 56.048 -0.846 0.000 0.989 49 H CB -0.339 28.123 29.762 -2.167 0.000 1.696 49 H HN -0.126 7.703 8.280 -0.752 0.000 0.574 50 P HA -0.084 4.429 4.420 0.156 0.000 0.239 50 P C -0.325 177.033 177.300 0.097 0.000 1.184 50 P CA 0.744 63.874 63.100 0.049 0.000 0.760 50 P CB -0.380 31.322 31.700 0.003 0.000 0.884 51 E N -2.248 117.994 120.200 0.071 0.000 2.401 51 E HA -0.210 4.121 4.350 -0.031 0.000 0.199 51 E C -0.298 176.268 176.600 -0.057 0.000 1.023 51 E CA 1.836 58.231 56.400 -0.009 0.000 0.859 51 E CB -0.246 29.412 29.700 -0.070 0.000 0.780 51 E HN 0.468 8.737 8.360 0.034 0.112 0.523 52 F N -1.682 118.357 119.950 0.147 0.000 2.461 52 F HA 0.129 4.736 4.527 0.133 0.000 0.337 52 F C -1.408 174.478 175.800 0.144 0.000 1.079 52 F CA -0.122 57.990 58.000 0.188 0.000 1.032 52 F CB 1.942 41.148 39.000 0.343 0.000 1.327 52 F HN -0.971 7.548 8.300 0.498 0.079 0.491 53 A N -0.636 122.383 122.820 0.330 0.000 2.437 53 A HA 0.331 4.759 4.320 0.178 0.000 0.293 53 A C -2.164 175.505 177.584 0.141 0.000 1.038 53 A CA -0.912 51.236 52.037 0.186 0.000 0.708 53 A CB 2.785 21.854 19.000 0.114 0.000 1.251 53 A HN 0.208 8.607 8.150 0.416 0.000 0.409 54 V N 5.519 125.483 119.914 0.082 0.000 2.506 54 V HA -0.281 4.014 4.120 -0.036 -0.197 0.296 54 V C -0.106 176.015 176.094 0.045 0.000 1.004 54 V CA 0.973 63.279 62.300 0.009 0.000 1.150 54 V CB -0.093 31.706 31.823 -0.040 0.000 0.911 54 V HN 0.350 8.592 8.190 0.088 0.000 0.476 55 D N 9.034 129.461 120.400 0.046 0.000 2.472 55 D HA -0.009 4.680 4.640 0.082 0.000 0.237 55 D C 0.057 176.431 176.300 0.123 0.000 1.141 55 D CA 0.388 54.438 54.000 0.083 0.000 0.875 55 D CB 0.633 41.482 40.800 0.083 0.000 1.192 55 D HN -0.459 7.806 8.370 0.011 0.112 0.450 56 P HA -0.114 4.385 4.420 0.132 0.000 0.221 56 P C 0.820 178.206 177.300 0.142 0.000 1.150 56 P CA 2.117 65.290 63.100 0.121 0.000 0.800 56 P CB 0.467 32.218 31.700 0.085 0.000 0.787 57 R N -1.871 118.707 120.500 0.130 0.000 2.127 57 R HA -0.239 4.159 4.340 0.097 0.000 0.238 57 R C 1.947 178.344 176.300 0.162 0.000 1.134 57 R CA 2.625 58.797 56.100 0.120 0.000 0.975 57 R CB -1.784 28.569 30.300 0.089 0.000 0.865 57 R HN 0.384 8.695 8.270 0.114 0.027 0.447 58 F N 0.444 120.424 119.950 0.050 0.000 2.074 58 F HA -0.221 4.326 4.527 0.033 0.000 0.293 58 F C 0.872 176.756 175.800 0.141 0.000 1.116 58 F CA 2.746 60.784 58.000 0.062 0.000 1.212 58 F CB 0.428 39.440 39.000 0.021 0.000 0.998 58 F HN -0.877 7.591 8.300 0.311 0.019 0.471 59 L N -1.558 119.944 121.223 0.464 0.000 1.956 59 L HA -0.617 3.953 4.340 0.383 0.000 0.216 59 L C 1.953 178.891 176.870 0.112 0.000 1.073 59 L CA 3.231 58.251 54.840 0.300 0.000 0.762 59 L CB -0.898 41.303 42.059 0.237 0.000 0.889 59 L HN -0.861 7.667 8.230 0.496 0.000 0.433 60 A N -2.176 120.705 122.820 0.102 0.000 1.881 60 A HA -0.471 3.868 4.320 0.032 0.000 0.219 60 A C 1.472 179.063 177.584 0.012 0.000 1.215 60 A CA 2.986 55.054 52.037 0.051 0.000 0.648 60 A CB -1.170 17.866 19.000 0.061 0.000 0.832 60 A HN -0.281 7.948 8.150 0.130 0.000 0.455 61 Y N -0.732 119.511 120.300 -0.094 0.000 2.029 61 Y HA -0.601 3.893 4.550 -0.094 0.000 0.269 61 Y C 1.726 177.534 175.900 -0.153 0.000 1.201 61 Y CA 3.285 61.301 58.100 -0.140 0.000 1.115 61 Y CB -0.271 38.057 38.460 -0.219 0.000 0.945 61 Y HN -0.835 7.535 8.280 0.150 0.000 0.497 62 M N -3.291 116.060 119.600 -0.415 0.000 2.163 62 M HA -0.538 3.475 4.480 -0.778 0.000 0.258 62 M C 2.568 178.677 176.300 -0.318 0.000 1.071 62 M CA 2.357 57.380 55.300 -0.461 0.000 1.093 62 M CB -1.507 30.989 32.600 -0.172 0.000 1.285 62 M HN -0.777 7.464 8.290 -0.083 0.000 0.420 63 E N -0.732 119.371 120.200 -0.162 0.000 2.095 63 E HA -0.452 3.843 4.350 -0.092 0.000 0.212 63 E C 2.315 178.831 176.600 -0.140 0.000 1.044 63 E CA 2.911 59.245 56.400 -0.110 0.000 0.857 63 E CB -0.588 29.079 29.700 -0.055 0.000 0.764 63 E HN -0.582 7.714 8.360 -0.107 0.000 0.462 64 D N -1.341 118.961 120.400 -0.163 0.000 2.192 64 D HA -0.396 4.187 4.640 -0.095 0.000 0.189 64 D C 2.302 178.505 176.300 -0.162 0.000 1.007 64 D CA 3.112 57.023 54.000 -0.148 0.000 0.859 64 D CB -0.136 40.567 40.800 -0.162 0.000 0.936 64 D HN -0.431 7.849 8.370 -0.160 -0.006 0.447 65 R N -2.918 117.431 120.500 -0.252 0.000 2.159 65 R HA -0.454 3.775 4.340 -0.186 0.000 0.249 65 R C 2.181 178.413 176.300 -0.113 0.000 1.136 65 R CA 3.213 59.191 56.100 -0.202 0.000 0.951 65 R CB -0.227 29.925 30.300 -0.246 0.000 0.876 65 R HN -0.202 7.766 8.270 -0.373 0.078 0.440 66 R N -4.686 115.753 120.500 -0.102 0.000 2.062 66 R HA -0.097 4.214 4.340 -0.047 0.000 0.226 66 R C 1.949 178.221 176.300 -0.046 0.000 1.125 66 R CA 1.723 57.785 56.100 -0.063 0.000 0.966 66 R CB -0.085 30.176 30.300 -0.065 0.000 0.861 66 R HN -0.267 7.839 8.270 -0.127 0.089 0.433 67 K N -1.335 119.032 120.400 -0.055 0.000 2.066 67 K HA -0.370 3.930 4.320 -0.033 0.000 0.221 67 K C 1.071 177.657 176.600 -0.023 0.000 1.056 67 K CA 2.469 58.733 56.287 -0.038 0.000 0.950 67 K CB -0.128 32.346 32.500 -0.043 0.000 0.726 67 K HN -0.350 7.803 8.250 -0.072 0.054 0.456 68 Q N -1.354 118.432 119.800 -0.023 0.000 2.421 68 Q HA -0.137 4.206 4.340 0.004 0.000 0.255 68 Q C -1.535 174.481 176.000 0.027 0.000 1.013 68 Q CA 0.859 56.662 55.803 0.001 0.000 0.895 68 Q CB 0.992 29.728 28.738 -0.004 0.000 1.271 68 Q HN -0.357 7.889 8.270 -0.040 0.000 0.460 69 K N -0.871 119.564 120.400 0.059 0.000 2.617 69 K HA 0.140 4.547 4.320 0.146 0.000 0.293 69 K C -1.920 174.793 176.600 0.189 0.000 1.034 69 K CA -0.743 55.608 56.287 0.107 0.000 0.884 69 K CB 1.788 34.309 32.500 0.034 0.000 1.541 69 K HN -0.048 8.235 8.250 0.054 0.000 0.409 70 W N 0.473 121.761 121.300 -0.021 0.000 3.032 70 W HA 0.444 5.094 4.660 -0.016 0.000 0.341 70 W C -2.067 174.443 176.519 -0.015 0.000 1.202 70 W CA -0.332 57.003 57.345 -0.017 0.000 1.132 70 W CB 0.792 30.242 29.460 -0.016 0.000 1.465 70 W HN -0.086 8.222 8.180 0.214 0.000 0.576 71 Q N 1.280 120.866 119.800 -0.357 0.000 2.522 71 Q HA 0.144 3.748 4.340 -1.226 0.000 0.285 71 Q C -1.643 174.113 176.000 -0.406 0.000 0.982 71 Q CA -0.441 54.953 55.803 -0.682 0.000 0.805 71 Q CB 2.377 30.917 28.738 -0.330 0.000 1.457 71 Q HN 0.006 8.370 8.270 0.158 0.000 0.394 72 R N 1.355 121.593 120.500 -0.437 0.000 2.943 72 R HA 0.448 4.816 4.340 0.048 0.000 0.246 72 R C -0.877 175.376 176.300 -0.077 0.000 1.201 72 R CA -0.776 55.259 56.100 -0.107 0.000 1.056 72 R CB 1.487 31.776 30.300 -0.019 0.000 1.243 72 R HN 0.201 8.136 8.270 -0.558 0.000 0.498 73 C N -0.240 119.053 119.300 -0.012 0.000 2.470 73 C HA 0.067 4.510 4.460 -0.029 0.000 0.350 73 C C 0.159 175.135 174.990 -0.024 0.000 1.341 73 C CA 0.026 59.035 59.018 -0.016 0.000 2.440 73 C CB 1.661 29.404 27.740 0.006 0.000 2.295 73 C HN 0.088 8.335 8.230 0.028 0.000 0.645 74 K N 1.053 121.441 120.400 -0.021 0.000 2.179 74 K HA 0.178 4.481 4.320 -0.028 0.000 0.238 74 K C -0.909 175.686 176.600 -0.009 0.000 1.033 74 K CA -0.273 56.002 56.287 -0.020 0.000 0.926 74 K CB 0.679 33.166 32.500 -0.022 0.000 1.151 74 K HN -0.029 8.210 8.250 -0.018 0.000 0.492 75 K N -0.868 119.528 120.400 -0.008 0.000 2.155 75 K HA 0.009 4.330 4.320 0.002 0.000 0.237 75 K C -0.382 176.217 176.600 -0.002 0.000 1.040 75 K CA -0.655 55.631 56.287 -0.002 0.000 0.912 75 K CB 0.551 33.049 32.500 -0.002 0.000 1.137 75 K HN 0.165 8.408 8.250 -0.012 0.000 0.498 76 N N -0.721 117.979 118.700 0.000 0.000 2.525 76 N HA 0.158 4.897 4.740 -0.002 0.000 0.270 76 N C -1.740 173.771 175.510 0.000 0.000 1.321 76 N CA -0.517 52.533 53.050 0.000 0.000 0.797 76 N CB 1.955 40.443 38.487 0.001 0.000 1.529 76 N HN 0.170 8.551 8.380 0.002 0.000 0.491 77 N N 1.028 119.728 118.700 -0.000 0.000 2.478 77 N HA 0.241 4.981 4.740 0.000 0.000 0.275 77 N C -1.034 174.476 175.510 0.001 0.000 1.221 77 N CA -0.522 52.528 53.050 -0.000 0.000 0.979 77 N CB 0.775 39.262 38.487 -0.001 0.000 1.202 77 N HN 0.185 8.564 8.380 -0.001 0.000 0.564 78 S N -1.322 114.378 115.700 0.001 0.000 2.655 78 S HA -0.016 4.455 4.470 0.002 0.000 0.265 78 S C -0.150 174.450 174.600 0.001 0.000 1.240 78 S CA -0.170 58.031 58.200 0.001 0.000 0.986 78 S CB 1.777 64.978 63.200 0.001 0.000 0.985 78 S HN 0.071 8.381 8.310 0.001 0.000 0.562 79 G N -0.615 108.185 108.800 0.001 0.000 4.444 79 G HA2 -0.121 3.839 3.960 0.000 0.000 0.158 79 G HA3 -0.121 3.839 3.960 0.000 0.000 0.158 79 G C -2.150 172.751 174.900 0.001 0.000 1.789 79 G CA 0.141 45.242 45.100 0.001 0.000 0.886 79 G HN 0.277 8.567 8.290 0.001 0.000 0.284 80 P HA 0.392 4.812 4.420 0.001 0.000 0.273 80 P C -1.269 176.032 177.300 0.001 0.000 1.250 80 P CA -0.495 62.606 63.100 0.001 0.000 0.793 80 P CB 0.556 32.257 31.700 0.001 0.000 1.011 81 S N -0.618 115.083 115.700 0.001 0.000 2.593 81 S HA 0.241 4.712 4.470 0.001 0.000 0.297 81 S C 0.491 175.092 174.600 0.002 0.000 1.112 81 S CA -0.361 57.840 58.200 0.001 0.000 1.043 81 S CB 1.688 64.889 63.200 0.001 0.000 1.054 81 S HN 0.011 8.322 8.310 0.001 0.000 0.516 82 S N 2.485 118.186 115.700 0.002 0.000 2.359 82 S HA -0.171 4.301 4.470 0.002 0.000 0.223 82 S C 0.889 175.490 174.600 0.002 0.000 1.039 82 S CA 1.085 59.286 58.200 0.002 0.000 1.042 82 S CB 0.235 63.436 63.200 0.002 0.000 0.915 82 S HN 0.278 8.589 8.310 0.002 0.000 0.439 83 G N 0.000 108.801 108.800 0.001 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 83 G CA 0.000 45.101 45.100 0.001 0.000 0.502 83 G HN 0.000 8.291 8.290 0.001 0.000 0.925