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 2kl8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMDIRFRGD DLEAFEKALK EMIRQARKFA GTVTYTLDGN DLEIRITGVP DATA SEQUENCE EQVRKELAKE AERLAKEFNI TVTYTIRLEH HHHHH 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 M HA 0.000 4.488 4.480 0.014 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 4.917 125.131 120.200 0.024 0.000 2.239 2 E HA 0.795 5.301 4.350 0.024 -0.141 0.261 2 E C -1.532 175.088 176.600 0.033 0.000 1.016 2 E CA -2.249 54.169 56.400 0.029 0.000 0.882 2 E CB 3.074 32.795 29.700 0.035 0.000 1.190 2 E HN 0.023 8.401 8.360 0.031 0.000 0.415 3 M N 1.323 120.946 119.600 0.038 0.000 2.183 3 M HA 0.374 5.032 4.480 0.052 -0.146 0.277 3 M C -2.544 173.791 176.300 0.059 0.000 0.995 3 M CA -0.193 55.135 55.300 0.047 0.000 0.969 3 M CB 4.064 36.682 32.600 0.030 0.000 1.659 3 M HN 0.207 8.521 8.290 0.040 0.000 0.462 4 D N 8.799 129.236 120.400 0.063 0.000 2.411 4 D HA 0.459 5.345 4.640 0.073 -0.202 0.225 4 D C -0.765 175.574 176.300 0.065 0.000 1.156 4 D CA 0.313 54.351 54.000 0.064 0.000 0.874 4 D CB 1.079 41.908 40.800 0.048 0.000 1.034 4 D HN 0.378 8.784 8.370 0.060 0.000 0.502 5 I N 4.326 124.932 120.570 0.059 0.000 2.291 5 I HA 0.069 4.244 4.170 0.009 0.000 0.290 5 I C -0.961 175.124 176.117 -0.053 0.000 1.050 5 I CA -0.597 60.693 61.300 -0.016 0.000 1.245 5 I CB -0.056 37.912 38.000 -0.052 0.000 1.405 5 I HN 1.024 9.189 8.210 0.079 0.093 0.478 6 R N 6.932 127.376 120.500 -0.094 0.000 2.204 6 R HA 0.530 5.177 4.340 0.085 -0.256 0.341 6 R C -0.691 175.551 176.300 -0.097 0.000 1.035 6 R CA -1.666 54.423 56.100 -0.018 0.000 0.887 6 R CB 0.594 30.902 30.300 0.013 0.000 1.114 6 R HN 0.940 9.044 8.270 -0.089 0.112 0.473 7 F N 5.249 125.263 119.950 0.107 0.000 2.411 7 F HA 0.360 5.037 4.527 0.019 -0.138 0.350 7 F C -0.638 175.235 175.800 0.122 0.000 1.114 7 F CA 0.064 58.096 58.000 0.054 0.000 1.135 7 F CB 1.557 40.547 39.000 -0.017 0.000 1.120 7 F HN 0.449 8.956 8.300 0.345 0.000 0.495 8 R N 5.051 125.658 120.500 0.179 0.000 2.476 8 R HA 0.505 5.101 4.340 0.426 0.000 0.305 8 R C -2.124 174.171 176.300 -0.009 0.000 0.965 8 R CA -1.110 55.101 56.100 0.185 0.000 0.867 8 R CB 3.698 34.083 30.300 0.142 0.000 1.176 8 R HN 0.855 9.092 8.270 0.118 0.104 0.447 9 G N 5.277 114.031 108.800 -0.077 0.000 2.921 9 G HA2 0.220 4.118 3.960 -0.104 0.000 0.291 9 G HA3 0.220 3.838 3.960 -0.570 0.000 0.291 9 G C -1.998 172.941 174.900 0.065 0.000 1.370 9 G CA -0.411 44.567 45.100 -0.202 0.000 0.847 9 G HN -0.310 8.355 8.290 0.351 -0.164 0.532 10 D N -2.591 117.828 120.400 0.032 0.000 2.490 10 D HA -0.132 4.583 4.640 0.126 0.000 0.244 10 D C -0.276 176.104 176.300 0.133 0.000 0.979 10 D CA 0.946 55.003 54.000 0.096 0.000 0.924 10 D CB 0.800 41.632 40.800 0.054 0.000 1.075 10 D HN 0.329 8.670 8.370 -0.049 0.000 0.488 11 D N -2.444 118.011 120.400 0.091 0.000 2.217 11 D HA 0.052 4.760 4.640 0.112 0.000 0.248 11 D C 0.379 176.796 176.300 0.195 0.000 1.008 11 D CA -0.807 53.256 54.000 0.105 0.000 0.914 11 D CB 1.945 42.774 40.800 0.049 0.000 1.182 11 D HN -0.730 7.655 8.370 0.025 0.000 0.451 12 L N 0.590 121.923 121.223 0.183 0.000 2.083 12 L HA -0.279 4.337 4.340 0.460 0.000 0.209 12 L C 1.194 178.153 176.870 0.149 0.000 1.083 12 L CA 2.728 57.708 54.840 0.232 0.000 0.752 12 L CB 0.189 42.286 42.059 0.063 0.000 0.899 12 L HN 0.372 8.669 8.230 0.111 0.000 0.433 13 E N -1.166 119.047 120.200 0.022 0.000 2.160 13 E HA -0.424 3.893 4.350 -0.055 0.000 0.195 13 E C 2.160 178.595 176.600 -0.275 0.000 0.991 13 E CA 3.274 59.632 56.400 -0.070 0.000 0.810 13 E CB -1.436 28.247 29.700 -0.028 0.000 0.742 13 E HN 0.169 8.568 8.360 0.034 -0.018 0.466 14 A N -0.704 121.884 122.820 -0.387 0.000 1.883 14 A HA -0.244 3.116 4.320 -1.599 0.000 0.217 14 A C 2.191 179.228 177.584 -0.912 0.000 1.186 14 A CA 3.040 54.526 52.037 -0.919 0.000 0.624 14 A CB -0.869 17.715 19.000 -0.694 0.000 0.822 14 A HN 0.048 8.332 8.150 -0.203 -0.256 0.444 15 F N -2.121 117.571 119.950 -0.429 0.000 2.113 15 F HA -0.362 3.895 4.527 -0.450 0.000 0.297 15 F C 2.066 177.625 175.800 -0.401 0.000 1.103 15 F CA 3.633 61.407 58.000 -0.378 0.000 1.248 15 F CB -0.416 38.464 39.000 -0.201 0.000 0.999 15 F HN -0.762 7.355 8.300 -0.169 0.082 0.475 16 E N -0.154 119.981 120.200 -0.108 0.000 2.033 16 E HA -0.389 3.891 4.350 -0.115 0.000 0.199 16 E C 2.448 178.930 176.600 -0.197 0.000 1.011 16 E CA 3.345 59.665 56.400 -0.133 0.000 0.815 16 E CB -0.325 29.327 29.700 -0.080 0.000 0.755 16 E HN 0.037 8.378 8.360 -0.032 0.000 0.451 17 K N -2.139 118.111 120.400 -0.250 0.000 2.025 17 K HA -0.255 4.017 4.320 -0.081 0.000 0.207 17 K C 2.425 178.902 176.600 -0.206 0.000 1.049 17 K CA 2.332 58.522 56.287 -0.162 0.000 0.933 17 K CB -0.570 31.915 32.500 -0.025 0.000 0.714 17 K HN -0.001 8.066 8.250 -0.306 0.000 0.438 18 A N -0.183 122.363 122.820 -0.457 0.000 1.865 18 A HA -0.332 3.852 4.320 -0.226 0.000 0.217 18 A C 1.837 179.135 177.584 -0.477 0.000 1.191 18 A CA 3.162 54.878 52.037 -0.534 0.000 0.623 18 A CB -0.683 17.631 19.000 -1.144 0.000 0.826 18 A HN -0.557 7.170 8.150 -0.706 0.000 0.444 19 L N -1.458 119.478 121.223 -0.479 0.000 2.012 19 L HA -0.354 3.823 4.340 -0.271 0.000 0.210 19 L C 1.657 178.411 176.870 -0.193 0.000 1.073 19 L CA 3.084 57.732 54.840 -0.321 0.000 0.748 19 L CB -0.339 41.498 42.059 -0.371 0.000 0.891 19 L HN 0.022 7.940 8.230 -0.521 0.000 0.431 20 K N -1.341 118.961 120.400 -0.163 0.000 2.148 20 K HA -0.366 3.908 4.320 -0.076 0.000 0.204 20 K C 2.467 179.042 176.600 -0.043 0.000 1.050 20 K CA 3.473 59.709 56.287 -0.086 0.000 0.942 20 K CB -0.291 32.168 32.500 -0.068 0.000 0.724 20 K HN -0.170 7.963 8.250 -0.195 0.000 0.446 21 E N -0.156 120.018 120.200 -0.043 0.000 2.107 21 E HA -0.261 4.095 4.350 0.010 0.000 0.191 21 E C 2.464 179.078 176.600 0.024 0.000 0.982 21 E CA 2.573 58.974 56.400 0.001 0.000 0.809 21 E CB -0.442 29.269 29.700 0.018 0.000 0.756 21 E HN -0.209 8.104 8.360 -0.078 0.000 0.459 22 M N -0.347 119.262 119.600 0.016 0.000 2.065 22 M HA -0.301 4.232 4.480 0.087 0.000 0.259 22 M C 2.608 178.950 176.300 0.070 0.000 1.069 22 M CA 2.394 57.731 55.300 0.063 0.000 1.110 22 M CB -0.781 31.869 32.600 0.083 0.000 1.328 22 M HN -0.363 7.908 8.290 -0.031 0.000 0.405 23 I N -1.547 119.047 120.570 0.039 0.000 2.208 23 I HA -0.635 3.582 4.170 0.079 0.000 0.245 23 I C 1.723 177.870 176.117 0.050 0.000 1.097 23 I CA 4.053 65.384 61.300 0.052 0.000 1.363 23 I CB -0.625 37.394 38.000 0.031 0.000 1.051 23 I HN 0.249 8.459 8.210 0.001 0.000 0.413 24 R N -0.455 120.065 120.500 0.033 0.000 2.115 24 R HA -0.506 3.843 4.340 0.015 0.000 0.239 24 R C 2.553 178.871 176.300 0.031 0.000 1.133 24 R CA 3.807 59.922 56.100 0.025 0.000 0.935 24 R CB -0.316 29.996 30.300 0.019 0.000 0.853 24 R HN -0.150 7.945 8.270 0.022 0.189 0.433 25 Q N -2.243 117.597 119.800 0.068 0.000 2.137 25 Q HA -0.204 4.147 4.340 0.018 0.000 0.198 25 Q C 2.651 178.745 176.000 0.157 0.000 0.960 25 Q CA 2.573 58.435 55.803 0.100 0.000 0.847 25 Q CB 0.061 28.916 28.738 0.195 0.000 0.915 25 Q HN -0.554 7.762 8.270 0.076 0.000 0.448 26 A N 0.270 123.222 122.820 0.220 0.000 1.978 26 A HA -0.294 4.365 4.320 0.564 0.000 0.220 26 A C 2.323 180.016 177.584 0.181 0.000 1.170 26 A CA 2.827 55.043 52.037 0.298 0.000 0.636 26 A CB -0.910 18.203 19.000 0.189 0.000 0.810 26 A HN 0.359 8.608 8.150 0.165 0.000 0.448 27 R N -3.818 116.721 120.500 0.066 0.000 2.159 27 R HA -0.275 4.088 4.340 0.039 0.000 0.237 27 R C 1.505 177.761 176.300 -0.073 0.000 1.131 27 R CA 2.337 58.443 56.100 0.010 0.000 0.982 27 R CB -0.138 30.160 30.300 -0.003 0.000 0.868 27 R HN -0.533 7.751 8.270 0.063 0.024 0.453 28 K N -3.962 116.305 120.400 -0.221 0.000 2.439 28 K HA -0.093 4.065 4.320 -0.271 0.000 0.197 28 K C 0.266 176.538 176.600 -0.546 0.000 1.041 28 K CA 0.977 56.998 56.287 -0.444 0.000 0.970 28 K CB -0.086 32.013 32.500 -0.669 0.000 0.773 28 K HN -0.321 7.667 8.250 -0.198 0.143 0.479 29 F N -1.875 118.083 119.950 0.014 0.000 2.492 29 F HA 0.131 4.664 4.527 0.011 0.000 0.327 29 F C 0.628 176.437 175.800 0.015 0.000 1.079 29 F CA -1.645 56.363 58.000 0.013 0.000 0.967 29 F CB 1.915 40.923 39.000 0.014 0.000 1.169 29 F HN -0.563 7.511 8.300 -0.068 0.185 0.472 30 A N 3.197 126.137 122.820 0.199 0.000 3.029 30 A HA -0.015 4.358 4.320 0.088 0.000 0.251 30 A C -1.235 176.412 177.584 0.106 0.000 1.749 30 A CA -0.342 51.763 52.037 0.114 0.000 1.386 30 A CB -1.733 17.316 19.000 0.081 0.000 1.043 30 A HN 0.621 8.907 8.150 0.227 0.000 0.638 31 G N -1.028 107.847 108.800 0.124 0.000 2.643 31 G HA2 0.424 4.549 3.960 0.070 0.000 0.305 31 G HA3 0.424 4.442 3.960 0.096 0.000 0.305 31 G C -1.191 173.762 174.900 0.088 0.000 1.387 31 G CA -0.466 44.690 45.100 0.094 0.000 0.982 31 G HN -0.388 7.914 8.290 0.154 0.081 0.501 32 T N 6.961 121.556 114.554 0.068 0.000 2.729 32 T HA 0.130 4.521 4.350 0.069 0.000 0.296 32 T C -0.616 174.132 174.700 0.080 0.000 0.928 32 T CA 0.102 62.242 62.100 0.066 0.000 1.045 32 T CB 0.621 69.517 68.868 0.047 0.000 0.902 32 T HN 0.237 8.511 8.240 0.058 0.000 0.500 33 V N 8.894 128.869 119.914 0.102 0.000 2.353 33 V HA 0.002 4.200 4.120 0.131 0.000 0.264 33 V C -0.378 175.815 176.094 0.165 0.000 1.049 33 V CA -0.321 62.063 62.300 0.141 0.000 0.896 33 V CB -0.519 31.401 31.823 0.161 0.000 1.025 33 V HN 0.537 8.786 8.190 0.098 0.000 0.475 34 T N 5.321 119.964 114.554 0.148 0.000 2.918 34 T HA 0.458 4.817 4.350 0.016 0.000 0.286 34 T C -1.837 172.985 174.700 0.203 0.000 1.026 34 T CA -2.190 59.964 62.100 0.090 0.000 1.031 34 T CB 2.552 71.433 68.868 0.021 0.000 1.046 34 T HN 0.442 8.661 8.240 0.133 0.102 0.479 35 Y N -2.778 117.548 120.300 0.044 0.000 2.558 35 Y HA 0.891 5.701 4.550 0.061 -0.224 0.333 35 Y C -1.570 174.351 175.900 0.035 0.000 1.125 35 Y CA -2.697 55.435 58.100 0.053 0.000 1.039 35 Y CB 2.991 41.494 38.460 0.072 0.000 1.331 35 Y HN -0.117 7.952 8.280 -0.353 0.000 0.456 36 T N 0.825 115.480 114.554 0.168 0.000 2.879 36 T HA 0.202 4.565 4.350 0.021 0.000 0.290 36 T C -1.557 173.214 174.700 0.119 0.000 0.993 36 T CA -0.742 61.408 62.100 0.083 0.000 0.975 36 T CB 2.522 71.409 68.868 0.032 0.000 0.981 36 T HN 0.723 8.986 8.240 0.216 0.106 0.439 37 L N 7.950 129.224 121.223 0.086 0.000 2.288 37 L HA 0.470 4.986 4.340 0.034 -0.156 0.283 37 L C -1.060 175.800 176.870 -0.016 0.000 1.072 37 L CA -0.418 54.435 54.840 0.022 0.000 0.862 37 L CB 0.612 42.654 42.059 -0.028 0.000 1.245 37 L HN 0.550 8.822 8.230 0.070 0.000 0.432 38 D N 6.885 127.283 120.400 -0.004 0.000 2.427 38 D HA 0.121 4.752 4.640 -0.015 0.000 0.226 38 D C 0.297 176.587 176.300 -0.017 0.000 1.076 38 D CA -0.726 53.269 54.000 -0.007 0.000 0.849 38 D CB 1.427 42.233 40.800 0.010 0.000 1.052 38 D HN -0.142 8.239 8.370 0.018 0.000 0.515 39 G N 6.491 115.271 108.800 -0.033 0.000 2.620 39 G HA2 -0.449 3.490 3.960 -0.036 0.000 0.315 39 G HA3 -0.449 3.504 3.960 -0.012 0.000 0.315 39 G C -0.022 174.844 174.900 -0.058 0.000 1.179 39 G CA 0.977 46.057 45.100 -0.033 0.000 0.971 39 G HN 0.401 8.670 8.290 -0.035 0.000 0.544 40 N N 5.263 123.958 118.700 -0.009 0.000 3.012 40 N HA 0.160 4.853 4.740 -0.079 0.000 0.270 40 N C -2.608 172.976 175.510 0.124 0.000 1.469 40 N CA -0.600 52.468 53.050 0.031 0.000 0.928 40 N CB -0.393 38.150 38.487 0.094 0.000 1.219 40 N HN 0.179 8.567 8.380 0.013 0.000 0.492 41 D N 0.085 120.540 120.400 0.092 0.000 2.530 41 D HA -0.032 4.973 4.640 0.347 -0.156 0.193 41 D C -2.618 173.777 176.300 0.159 0.000 1.243 41 D CA 0.617 54.733 54.000 0.193 0.000 0.803 41 D CB 2.377 43.251 40.800 0.123 0.000 1.955 41 D HN -0.669 7.681 8.370 -0.033 0.000 0.529 42 L N 6.167 127.565 121.223 0.292 0.000 2.272 42 L HA 0.551 5.143 4.340 0.165 -0.153 0.284 42 L C -1.889 175.131 176.870 0.249 0.000 1.045 42 L CA -1.089 53.905 54.840 0.257 0.000 0.842 42 L CB 1.673 43.949 42.059 0.362 0.000 1.224 42 L HN 0.849 9.241 8.230 0.453 0.110 0.430 43 E N 7.957 128.267 120.200 0.185 0.000 1.996 43 E HA 0.093 4.524 4.350 0.135 0.000 0.280 43 E C -1.258 175.459 176.600 0.194 0.000 1.092 43 E CA -0.519 55.972 56.400 0.153 0.000 0.862 43 E CB 0.372 30.133 29.700 0.101 0.000 1.066 43 E HN 0.412 8.868 8.360 0.158 0.000 0.396 44 I N 6.554 127.245 120.570 0.202 0.000 2.291 44 I HA 0.212 4.707 4.170 0.300 -0.145 0.290 44 I C -1.350 174.861 176.117 0.157 0.000 1.050 44 I CA -0.904 60.532 61.300 0.228 0.000 1.245 44 I CB 0.531 38.675 38.000 0.239 0.000 1.405 44 I HN 0.699 8.901 8.210 0.178 0.115 0.478 45 R N 9.202 129.788 120.500 0.143 0.000 2.204 45 R HA 0.447 5.038 4.340 0.087 -0.198 0.341 45 R C -0.986 175.371 176.300 0.096 0.000 1.035 45 R CA -1.338 54.821 56.100 0.098 0.000 0.887 45 R CB 0.973 31.317 30.300 0.073 0.000 1.114 45 R HN 0.646 8.922 8.270 0.163 0.092 0.473 46 I N 10.120 130.740 120.570 0.084 0.000 2.301 46 I HA 0.267 4.670 4.170 0.087 -0.181 0.292 46 I C -0.683 175.465 176.117 0.051 0.000 1.046 46 I CA -0.374 60.970 61.300 0.073 0.000 1.282 46 I CB 0.185 38.224 38.000 0.064 0.000 1.409 46 I HN 0.836 9.093 8.210 0.078 0.000 0.484 47 T N 9.621 124.205 114.554 0.050 0.000 2.743 47 T HA 0.105 4.475 4.350 0.033 0.000 0.293 47 T C -0.535 174.185 174.700 0.033 0.000 0.945 47 T CA 0.425 62.547 62.100 0.037 0.000 1.030 47 T CB -0.109 68.779 68.868 0.034 0.000 0.912 47 T HN 0.764 8.938 8.240 0.059 0.100 0.483 48 G N 6.439 115.253 108.800 0.022 0.000 2.871 48 G HA2 -0.428 3.539 3.960 0.012 0.000 0.262 48 G HA3 -0.428 3.548 3.960 0.026 0.000 0.262 48 G C -1.918 172.988 174.900 0.011 0.000 1.126 48 G CA 0.080 45.191 45.100 0.019 0.000 1.130 48 G HN 0.011 8.312 8.290 0.019 0.000 0.549 49 V N -1.508 118.400 119.914 -0.011 0.000 2.604 49 V HA 0.573 4.659 4.120 -0.057 0.000 0.305 49 V C -2.660 173.402 176.094 -0.054 0.000 1.043 49 V CA -3.937 58.332 62.300 -0.051 0.000 0.888 49 V CB 1.524 33.299 31.823 -0.079 0.000 0.995 49 V HN -0.335 7.851 8.190 -0.007 0.000 0.429 50 P HA 0.276 4.676 4.420 -0.033 0.000 0.277 50 P C 0.549 177.807 177.300 -0.070 0.000 1.240 50 P CA -0.760 62.307 63.100 -0.055 0.000 0.798 50 P CB 1.278 32.953 31.700 -0.043 0.000 0.979 51 E N 1.897 122.071 120.200 -0.043 0.000 2.153 51 E HA -0.499 3.827 4.350 -0.040 0.000 0.194 51 E C 1.664 178.235 176.600 -0.049 0.000 0.988 51 E CA 3.295 59.672 56.400 -0.038 0.000 0.811 51 E CB -0.790 28.899 29.700 -0.019 0.000 0.746 51 E HN 0.477 8.820 8.360 -0.030 0.000 0.466 52 Q N -2.050 117.721 119.800 -0.049 0.000 2.050 52 Q HA -0.224 4.095 4.340 -0.035 0.000 0.202 52 Q C 2.089 178.038 176.000 -0.086 0.000 0.980 52 Q CA 2.538 58.312 55.803 -0.048 0.000 0.840 52 Q CB -0.650 28.073 28.738 -0.027 0.000 0.898 52 Q HN 0.263 8.488 8.270 -0.042 0.019 0.424 53 V N 0.786 120.610 119.914 -0.151 0.000 2.719 53 V HA -0.252 3.904 4.120 -0.225 -0.171 0.252 53 V C 1.776 177.733 176.094 -0.229 0.000 1.065 53 V CA 2.405 64.541 62.300 -0.274 0.000 1.086 53 V CB -0.519 30.951 31.823 -0.588 0.000 0.700 53 V HN -0.727 7.378 8.190 -0.143 0.000 0.467 54 R N 0.676 121.078 120.500 -0.163 0.000 2.119 54 R HA -0.443 3.817 4.340 -0.133 0.000 0.246 54 R C 1.893 178.125 176.300 -0.114 0.000 1.146 54 R CA 3.959 59.986 56.100 -0.121 0.000 0.962 54 R CB -0.342 29.915 30.300 -0.071 0.000 0.863 54 R HN 0.141 8.246 8.270 -0.145 0.078 0.442 55 K N -2.124 118.220 120.400 -0.092 0.000 2.002 55 K HA -0.345 3.931 4.320 -0.074 0.000 0.209 55 K C 2.431 178.977 176.600 -0.091 0.000 1.048 55 K CA 3.405 59.645 56.287 -0.077 0.000 0.930 55 K CB -0.453 32.017 32.500 -0.049 0.000 0.714 55 K HN -0.644 7.547 8.250 -0.085 0.009 0.438 56 E N -0.438 119.710 120.200 -0.088 0.000 2.077 56 E HA -0.310 4.013 4.350 -0.045 0.000 0.193 56 E C 2.775 179.330 176.600 -0.075 0.000 0.989 56 E CA 2.773 59.134 56.400 -0.065 0.000 0.800 56 E CB -0.177 29.496 29.700 -0.045 0.000 0.746 56 E HN -0.600 7.631 8.360 -0.096 0.072 0.452 57 L N -1.250 119.906 121.223 -0.112 0.000 2.027 57 L HA -0.321 3.993 4.340 -0.044 0.000 0.206 57 L C 2.304 179.085 176.870 -0.149 0.000 1.074 57 L CA 3.026 57.808 54.840 -0.098 0.000 0.745 57 L CB -0.362 41.630 42.059 -0.112 0.000 0.898 57 L HN 0.198 8.341 8.230 -0.146 0.000 0.433 58 A N -1.149 121.528 122.820 -0.238 0.000 1.933 58 A HA -0.369 3.578 4.320 -0.622 0.000 0.218 58 A C 1.626 178.976 177.584 -0.391 0.000 1.175 58 A CA 3.284 55.035 52.037 -0.476 0.000 0.628 58 A CB -0.818 17.872 19.000 -0.515 0.000 0.814 58 A HN 0.060 8.092 8.150 -0.198 0.000 0.444 59 K N -0.746 119.533 120.400 -0.203 0.000 2.155 59 K HA -0.157 4.343 4.320 -0.120 -0.252 0.203 59 K C 2.006 178.567 176.600 -0.066 0.000 1.052 59 K CA 2.852 59.070 56.287 -0.115 0.000 0.948 59 K CB 0.147 32.608 32.500 -0.065 0.000 0.728 59 K HN -0.014 8.136 8.250 -0.168 0.000 0.448 60 E N 0.041 120.213 120.200 -0.047 0.000 2.152 60 E HA -0.369 3.988 4.350 0.011 0.000 0.192 60 E C 1.631 178.265 176.600 0.055 0.000 0.983 60 E CA 2.893 59.299 56.400 0.009 0.000 0.818 60 E CB -0.129 29.589 29.700 0.029 0.000 0.758 60 E HN -0.404 7.918 8.360 -0.064 0.000 0.467 61 A N -0.038 122.794 122.820 0.020 0.000 1.908 61 A HA -0.400 4.130 4.320 0.349 0.000 0.218 61 A C 2.123 179.757 177.584 0.083 0.000 1.181 61 A CA 3.612 55.700 52.037 0.086 0.000 0.627 61 A CB -0.825 18.076 19.000 -0.164 0.000 0.818 61 A HN -0.018 8.096 8.150 -0.060 0.000 0.445 62 E N -1.590 118.606 120.200 -0.007 0.000 2.038 62 E HA -0.493 3.899 4.350 0.070 0.000 0.195 62 E C 2.438 179.075 176.600 0.062 0.000 1.000 62 E CA 2.927 59.351 56.400 0.039 0.000 0.803 62 E CB -0.237 29.472 29.700 0.015 0.000 0.750 62 E HN -0.540 7.762 8.360 -0.096 0.000 0.448 63 R N -0.365 120.160 120.500 0.042 0.000 2.096 63 R HA -0.289 4.055 4.340 0.007 0.000 0.240 63 R C 2.369 178.695 176.300 0.043 0.000 1.139 63 R CA 2.675 58.791 56.100 0.026 0.000 0.952 63 R CB -0.693 29.614 30.300 0.012 0.000 0.854 63 R HN -0.455 7.766 8.270 0.024 0.063 0.436 64 L N -2.244 119.058 121.223 0.131 0.000 1.989 64 L HA -0.408 4.008 4.340 0.127 0.000 0.211 64 L C 1.973 179.034 176.870 0.318 0.000 1.071 64 L CA 3.414 58.401 54.840 0.246 0.000 0.749 64 L CB -0.450 41.824 42.059 0.360 0.000 0.890 64 L HN 0.349 8.560 8.230 0.147 0.107 0.431 65 A N -3.002 119.999 122.820 0.302 0.000 2.024 65 A HA -0.411 4.087 4.320 0.296 0.000 0.220 65 A C 1.499 179.160 177.584 0.129 0.000 1.164 65 A CA 3.009 55.188 52.037 0.237 0.000 0.643 65 A CB -0.709 18.396 19.000 0.175 0.000 0.806 65 A HN -0.070 8.261 8.150 0.301 0.000 0.451 66 K N -2.408 118.033 120.400 0.068 0.000 1.991 66 K HA -0.227 4.106 4.320 0.022 0.000 0.207 66 K C 3.543 180.112 176.600 -0.051 0.000 1.045 66 K CA 2.136 58.429 56.287 0.009 0.000 0.937 66 K CB -0.496 32.000 32.500 -0.008 0.000 0.720 66 K HN -0.244 7.914 8.250 0.076 0.138 0.438 67 E N -0.206 119.901 120.200 -0.155 0.000 2.118 67 E HA -0.234 3.983 4.350 -0.221 0.000 0.195 67 E C 2.135 178.508 176.600 -0.378 0.000 0.992 67 E CA 2.693 58.896 56.400 -0.328 0.000 0.804 67 E CB -0.358 29.022 29.700 -0.534 0.000 0.741 67 E HN -0.381 7.898 8.360 -0.136 0.000 0.458 68 F N -5.441 114.493 119.950 -0.027 0.000 2.776 68 F HA 0.106 4.605 4.527 -0.046 0.000 0.300 68 F C -0.777 175.002 175.800 -0.035 0.000 1.116 68 F CA 0.303 58.275 58.000 -0.046 0.000 1.375 68 F CB 0.030 38.979 39.000 -0.084 0.000 1.109 68 F HN -0.330 7.881 8.300 -0.126 0.013 0.585 69 N N -2.364 116.400 118.700 0.106 0.000 2.713 69 N HA -0.409 4.409 4.740 0.050 -0.048 0.251 69 N C -0.561 174.992 175.510 0.073 0.000 1.117 69 N CA 1.101 54.191 53.050 0.067 0.000 0.770 69 N CB -0.718 37.795 38.487 0.043 0.000 1.137 69 N HN -0.521 7.699 8.380 0.064 0.198 0.566 70 I N -8.368 112.262 120.570 0.101 0.000 3.110 70 I HA 0.102 4.288 4.170 0.027 0.000 0.314 70 I C -0.622 175.533 176.117 0.065 0.000 1.020 70 I CA -1.428 59.903 61.300 0.052 0.000 1.169 70 I CB 1.236 39.223 38.000 -0.022 0.000 1.437 70 I HN -0.925 7.320 8.210 0.163 0.063 0.595 71 T N 3.419 117.998 114.554 0.043 0.000 2.845 71 T HA 0.197 4.568 4.350 0.036 0.000 0.288 71 T C -1.687 173.031 174.700 0.029 0.000 0.980 71 T CA 0.488 62.610 62.100 0.037 0.000 1.071 71 T CB 0.815 69.700 68.868 0.028 0.000 0.941 71 T HN 0.409 8.661 8.240 0.020 0.000 0.487 72 V N 6.423 126.333 119.914 -0.007 0.000 2.623 72 V HA 0.631 4.817 4.120 -0.205 -0.188 0.304 72 V C -1.233 174.822 176.094 -0.064 0.000 1.054 72 V CA -2.239 59.995 62.300 -0.111 0.000 0.882 72 V CB 3.635 35.364 31.823 -0.156 0.000 1.002 72 V HN 0.343 8.540 8.190 0.010 0.000 0.424 73 T N 7.582 122.074 114.554 -0.103 0.000 2.840 73 T HA 0.536 4.751 4.350 -0.225 0.000 0.287 73 T C -1.388 173.256 174.700 -0.093 0.000 0.991 73 T CA -1.493 60.525 62.100 -0.137 0.000 0.964 73 T CB 1.671 70.469 68.868 -0.117 0.000 0.954 73 T HN 0.542 8.694 8.240 -0.147 0.000 0.438 74 Y N 3.214 123.444 120.300 -0.117 0.000 2.326 74 Y HA 0.982 5.730 4.550 -0.105 -0.260 0.331 74 Y C -0.697 175.167 175.900 -0.059 0.000 0.962 74 Y CA -3.842 54.198 58.100 -0.100 0.000 1.167 74 Y CB 1.358 39.751 38.460 -0.113 0.000 1.148 74 Y HN 0.289 8.094 8.280 -0.792 0.000 0.463 75 T N 7.085 121.653 114.554 0.023 0.000 2.733 75 T HA 0.190 4.509 4.350 -0.052 0.000 0.294 75 T C -1.140 173.589 174.700 0.049 0.000 0.956 75 T CA -0.093 62.005 62.100 -0.003 0.000 0.987 75 T CB 0.632 69.490 68.868 -0.016 0.000 0.920 75 T HN 0.748 8.921 8.240 0.043 0.092 0.470 76 I N 7.933 128.535 120.570 0.054 0.000 2.363 76 I HA -0.109 4.102 4.170 0.067 0.000 0.292 76 I C -0.315 175.826 176.117 0.041 0.000 1.075 76 I CA -1.690 59.646 61.300 0.059 0.000 1.333 76 I CB -1.274 36.766 38.000 0.065 0.000 1.415 76 I HN 0.568 8.798 8.210 0.034 0.000 0.502 77 R N 7.733 128.260 120.500 0.045 0.000 2.309 77 R HA 0.053 4.424 4.340 0.052 0.000 0.331 77 R C -0.957 175.385 176.300 0.070 0.000 1.116 77 R CA -2.067 54.066 56.100 0.056 0.000 0.970 77 R CB -1.734 28.600 30.300 0.058 0.000 1.024 77 R HN 0.321 8.618 8.270 0.046 0.000 0.472 78 L N 4.802 126.077 121.223 0.086 0.000 2.367 78 L HA 0.058 4.436 4.340 0.062 0.000 0.275 78 L C -0.223 176.746 176.870 0.164 0.000 1.129 78 L CA -0.711 54.187 54.840 0.096 0.000 0.839 78 L CB 0.705 42.808 42.059 0.073 0.000 1.133 78 L HN 0.079 8.353 8.230 0.074 0.000 0.453 79 E N 5.085 125.326 120.200 0.070 0.000 2.328 79 E HA -0.142 4.156 4.350 -0.087 0.000 0.265 79 E C -0.953 175.661 176.600 0.024 0.000 1.057 79 E CA 0.616 57.010 56.400 -0.010 0.000 0.916 79 E CB 0.004 29.685 29.700 -0.032 0.000 0.993 79 E HN 0.358 8.744 8.360 0.044 0.000 0.446 80 H N 3.184 122.264 119.070 0.017 0.000 2.797 80 H HA 0.418 4.979 4.556 0.009 0.000 0.362 80 H C -1.415 173.961 175.328 0.081 0.000 1.183 80 H CA -1.030 55.029 56.048 0.018 0.000 1.197 80 H CB 1.769 31.524 29.762 -0.012 0.000 1.835 80 H HN 0.430 8.328 8.280 -0.635 0.000 0.567 81 H N 1.985 121.084 119.070 0.048 0.000 3.184 81 H HA 0.051 4.614 4.556 0.011 0.000 0.317 81 H C -1.534 173.761 175.328 -0.056 0.000 1.065 81 H CA 0.568 56.608 56.048 -0.014 0.000 1.462 81 H CB 1.766 31.494 29.762 -0.057 0.000 2.037 81 H HN -0.050 8.330 8.280 0.167 0.000 0.431 82 H N 7.708 126.450 119.070 -0.548 0.000 3.412 82 H HA -0.077 4.233 4.556 -0.411 0.000 0.240 82 H C -0.877 174.058 175.328 -0.655 0.000 1.213 82 H CA 0.305 56.052 56.048 -0.502 0.000 1.497 82 H CB -1.125 28.444 29.762 -0.322 0.000 1.619 82 H HN 0.336 8.474 8.280 -0.237 0.000 0.508 83 H N 4.138 122.824 119.070 -0.640 0.000 2.822 83 H HA -0.119 4.184 4.556 -0.422 0.000 0.373 83 H C -0.823 174.143 175.328 -0.603 0.000 1.223 83 H CA -0.648 55.091 56.048 -0.515 0.000 1.436 83 H CB 1.158 30.732 29.762 -0.315 0.000 1.439 83 H HN 0.520 8.336 8.280 -0.773 0.000 0.618 84 H N -0.330 118.696 119.070 -0.073 0.000 2.476 84 H HA 0.054 4.584 4.556 -0.044 0.000 0.292 84 H C -0.371 174.883 175.328 -0.123 0.000 1.019 84 H CA 0.748 56.761 56.048 -0.058 0.000 1.330 84 H CB 0.583 30.381 29.762 0.060 0.000 1.451 84 H HN 0.705 8.873 8.280 -0.187 0.000 0.535 85 H N 0.000 119.024 119.070 -0.077 0.000 2.539 85 H HA 0.000 4.465 4.556 -0.152 0.000 0.296 85 H CA 0.000 55.946 56.048 -0.170 0.000 1.023 85 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 85 H HN 0.000 7.987 8.280 -0.488 0.000 0.496