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 1o5f_1_L DATA FIRST_RESID 5 DATA SEQUENCE PLYPVQVSSA DARLMVFDKT EGTWRLLcSS RSNARVAGLS cEEMGFLRAL DATA SEQUENCE THSELDVRTA GAAGTSGFFc VDEGRLPHTQ RLLEVISVcD cPRGRFLAAI DATA SEQUENCE cQDCGRRKLP 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 5 P HA 0.000 4.422 4.420 0.003 0.000 0.216 5 P C 0.000 177.316 177.300 0.027 0.000 1.155 5 P CA 0.000 63.100 63.100 0.000 0.000 0.800 5 P CB 0.000 31.706 31.700 0.009 0.000 0.726 6 L N 0.983 122.219 121.223 0.021 0.000 2.529 6 L HA -0.104 4.299 4.340 0.106 0.000 0.287 6 L C 0.334 177.275 176.870 0.118 0.000 1.241 6 L CA 0.096 54.989 54.840 0.089 0.000 0.857 6 L CB 0.315 42.455 42.059 0.133 0.000 1.113 6 L HN -0.379 7.848 8.230 -0.005 0.000 0.504 7 Y N 3.868 124.212 120.300 0.074 0.000 2.346 7 Y HA 0.078 4.653 4.550 0.041 0.000 0.330 7 Y C -0.438 175.572 175.900 0.184 0.000 1.178 7 Y CA -1.606 56.544 58.100 0.083 0.000 1.331 7 Y CB 0.496 39.000 38.460 0.072 0.000 1.253 7 Y HN -0.274 8.182 8.280 0.293 0.000 0.529 8 P HA -0.083 4.341 4.420 0.006 0.000 0.225 8 P C -1.887 175.565 177.300 0.252 0.000 1.148 8 P CA 1.283 64.345 63.100 -0.063 0.000 0.779 8 P CB 0.588 32.156 31.700 -0.220 0.000 0.780 9 V N -1.842 118.239 119.914 0.279 0.000 2.495 9 V HA 0.494 5.029 4.120 0.405 -0.171 0.298 9 V C -0.972 175.373 176.094 0.417 0.000 1.031 9 V CA -1.109 61.432 62.300 0.402 0.000 0.871 9 V CB 2.260 34.312 31.823 0.383 0.000 0.988 9 V HN -0.680 7.564 8.190 0.179 0.054 0.432 10 Q N 4.908 124.872 119.800 0.274 0.000 2.456 10 Q HA 0.407 4.846 4.340 0.166 0.000 0.283 10 Q C -2.168 173.872 176.000 0.066 0.000 1.084 10 Q CA -2.173 53.691 55.803 0.102 0.000 0.801 10 Q CB 4.787 33.415 28.738 -0.183 0.000 1.434 10 Q HN 0.719 9.164 8.270 0.292 0.000 0.419 11 V N 0.992 120.929 119.914 0.039 0.000 2.735 11 V HA 0.658 4.985 4.120 0.022 -0.194 0.310 11 V C -1.380 174.700 176.094 -0.024 0.000 1.061 11 V CA -2.830 59.475 62.300 0.008 0.000 0.913 11 V CB 3.706 35.508 31.823 -0.036 0.000 1.005 11 V HN 0.214 8.436 8.190 0.053 0.000 0.428 12 S N 5.752 121.437 115.700 -0.024 0.000 2.565 12 S HA 0.182 4.619 4.470 -0.055 0.000 0.276 12 S C 0.994 175.580 174.600 -0.023 0.000 1.326 12 S CA -0.378 57.803 58.200 -0.031 0.000 1.045 12 S CB 1.093 64.287 63.200 -0.011 0.000 0.918 12 S HN 0.335 8.645 8.310 -0.001 0.000 0.505 13 S N 7.169 122.856 115.700 -0.023 0.000 2.548 13 S HA 0.074 4.531 4.470 -0.022 0.000 0.215 13 S C 0.458 175.051 174.600 -0.012 0.000 0.976 13 S CA 1.102 59.292 58.200 -0.017 0.000 0.908 13 S CB 0.073 63.267 63.200 -0.010 0.000 0.781 13 S HN 0.354 8.647 8.310 -0.029 0.000 0.519 14 A N 3.038 125.853 122.820 -0.009 0.000 1.871 14 A HA -0.030 4.288 4.320 -0.003 0.000 0.211 14 A C 0.598 178.185 177.584 0.005 0.000 1.207 14 A CA 1.797 53.833 52.037 -0.001 0.000 0.620 14 A CB 0.622 19.623 19.000 0.002 0.000 0.860 14 A HN -0.056 8.025 8.150 -0.012 0.062 0.450 15 D N -5.889 114.520 120.400 0.015 0.000 2.582 15 D HA 0.046 4.691 4.640 0.009 0.000 0.246 15 D C -0.423 175.893 176.300 0.026 0.000 1.334 15 D CA -0.941 53.072 54.000 0.023 0.000 0.805 15 D CB 0.290 41.119 40.800 0.047 0.000 1.087 15 D HN -0.515 7.865 8.370 0.017 0.000 0.499 16 A N -2.183 120.645 122.820 0.013 0.000 2.847 16 A HA -0.488 3.978 4.320 -0.017 -0.157 0.263 16 A C -0.943 176.673 177.584 0.053 0.000 1.391 16 A CA 1.249 53.289 52.037 0.006 0.000 0.866 16 A CB -1.853 17.138 19.000 -0.015 0.000 1.057 16 A HN -0.179 7.893 8.150 0.003 0.080 0.673 17 R N -3.566 116.996 120.500 0.103 0.000 2.594 17 R HA 0.068 4.672 4.340 0.227 -0.127 0.272 17 R C -0.453 175.928 176.300 0.136 0.000 1.074 17 R CA -0.725 55.497 56.100 0.203 0.000 1.105 17 R CB 0.806 31.321 30.300 0.359 0.000 1.008 17 R HN -0.773 7.711 8.270 0.090 -0.160 0.472 18 L N 2.626 123.953 121.223 0.175 0.000 2.326 18 L HA 0.537 5.102 4.340 0.109 -0.160 0.278 18 L C -0.728 176.232 176.870 0.150 0.000 1.092 18 L CA -0.654 54.273 54.840 0.145 0.000 0.810 18 L CB 1.272 43.427 42.059 0.160 0.000 1.153 18 L HN -0.333 8.043 8.230 0.243 0.000 0.439 19 M N 1.673 121.366 119.600 0.156 0.000 2.395 19 M HA 0.748 5.566 4.480 0.225 -0.203 0.307 19 M C -1.634 174.935 176.300 0.449 0.000 1.091 19 M CA -0.792 54.652 55.300 0.240 0.000 0.919 19 M CB 4.143 36.789 32.600 0.077 0.000 1.662 19 M HN 0.813 9.188 8.290 0.142 0.000 0.440 20 V N 1.066 121.310 119.914 0.551 0.000 2.588 20 V HA 0.771 5.409 4.120 0.517 -0.207 0.304 20 V C -1.159 175.239 176.094 0.506 0.000 1.042 20 V CA -1.615 60.987 62.300 0.504 0.000 0.877 20 V CB 3.002 34.996 31.823 0.286 0.000 0.996 20 V HN 0.949 9.332 8.190 0.500 0.107 0.425 21 F N 7.547 127.500 119.950 0.005 0.000 2.484 21 F HA 0.219 4.355 4.527 -0.895 -0.146 0.360 21 F C -0.637 175.089 175.800 -0.123 0.000 1.101 21 F CA 0.167 57.846 58.000 -0.535 0.000 1.251 21 F CB 1.835 40.344 39.000 -0.819 0.000 1.132 21 F HN 0.467 8.969 8.300 0.337 0.000 0.570 22 D N 7.307 127.203 120.400 -0.841 0.000 2.461 22 D HA 0.316 4.913 4.640 -0.070 0.000 0.240 22 D C -0.165 175.551 176.300 -0.974 0.000 1.094 22 D CA -1.987 51.723 54.000 -0.484 0.000 0.868 22 D CB 0.679 41.269 40.800 -0.351 0.000 1.062 22 D HN 0.571 8.150 8.370 -1.319 0.000 0.530 23 K N 5.341 125.364 120.400 -0.628 0.000 2.211 23 K HA -0.198 3.800 4.320 -0.536 0.000 0.203 23 K C 1.123 177.580 176.600 -0.239 0.000 1.050 23 K CA 2.398 58.457 56.287 -0.379 0.000 0.945 23 K CB -0.435 32.045 32.500 -0.033 0.000 0.732 23 K HN 0.421 8.474 8.250 -0.329 0.000 0.451 24 T N -4.822 109.611 114.554 -0.203 0.000 3.055 24 T HA -0.073 4.221 4.350 -0.093 0.000 0.265 24 T C 1.089 175.695 174.700 -0.157 0.000 1.111 24 T CA 1.753 63.774 62.100 -0.131 0.000 1.118 24 T CB 0.388 69.202 68.868 -0.090 0.000 0.909 24 T HN -0.318 7.968 8.240 -0.199 -0.166 0.501 25 E N -0.409 119.643 120.200 -0.248 0.000 2.453 25 E HA 0.027 4.288 4.350 -0.147 0.000 0.211 25 E C 0.564 177.021 176.600 -0.238 0.000 0.897 25 E CA -0.267 56.002 56.400 -0.218 0.000 1.063 25 E CB 1.467 31.031 29.700 -0.225 0.000 1.080 25 E HN -0.646 7.486 8.360 -0.346 0.020 0.512 26 G N 1.512 110.063 108.800 -0.415 0.000 2.149 26 G HA2 -0.376 3.385 3.960 -0.332 0.000 0.235 26 G HA3 -0.376 3.551 3.960 -0.056 0.000 0.235 26 G C -0.892 173.832 174.900 -0.293 0.000 1.018 26 G CA 0.675 45.602 45.100 -0.287 0.000 0.728 26 G HN 0.427 8.256 8.290 -0.604 0.098 0.508 27 T N -4.755 109.485 114.554 -0.523 0.000 2.940 27 T HA 0.296 4.577 4.350 -0.115 0.000 0.288 27 T C -1.608 172.841 174.700 -0.419 0.000 1.045 27 T CA -2.348 59.568 62.100 -0.306 0.000 1.018 27 T CB 2.983 71.723 68.868 -0.213 0.000 1.151 27 T HN -0.781 7.026 8.240 -0.687 0.021 0.529 28 W N -1.076 120.206 121.300 -0.029 0.000 2.478 28 W HA 0.477 5.351 4.660 0.105 -0.151 0.318 28 W C -0.912 175.544 176.519 -0.105 0.000 1.062 28 W CA -0.989 56.372 57.345 0.027 0.000 1.210 28 W CB 2.135 31.634 29.460 0.066 0.000 1.325 28 W HN 0.509 8.793 8.180 0.173 0.000 0.496 29 R N -0.709 119.872 120.500 0.135 0.000 2.854 29 R HA 0.488 4.768 4.340 -0.245 -0.087 0.271 29 R C -1.356 174.952 176.300 0.015 0.000 0.996 29 R CA -1.476 54.556 56.100 -0.113 0.000 0.961 29 R CB 3.946 33.987 30.300 -0.432 0.000 1.182 29 R HN 1.032 9.369 8.270 0.297 0.112 0.479 30 L N -0.751 120.344 121.223 -0.213 0.000 2.431 30 L HA 0.545 5.058 4.340 -0.014 -0.181 0.260 30 L C -0.649 176.335 176.870 0.190 0.000 1.098 30 L CA -1.779 52.988 54.840 -0.121 0.000 0.800 30 L CB 1.908 43.629 42.059 -0.564 0.000 1.210 30 L HN 0.103 8.046 8.230 -0.477 0.000 0.465 31 L N -1.290 120.119 121.223 0.311 0.000 2.298 31 L HA 0.342 5.070 4.340 0.376 -0.163 0.284 31 L C -1.077 176.037 176.870 0.406 0.000 1.013 31 L CA -1.519 53.531 54.840 0.350 0.000 0.824 31 L CB 1.770 43.982 42.059 0.255 0.000 1.221 31 L HN 0.160 8.568 8.230 0.296 0.000 0.418 32 c N 6.596 125.425 118.600 0.382 0.000 2.642 32 c HA -0.014 4.849 4.570 0.272 -0.130 0.420 32 c C 0.269 174.451 174.090 0.154 0.000 1.349 32 c CA 0.134 56.601 56.329 0.230 0.000 1.821 32 c CB -0.855 41.694 42.510 0.064 0.000 2.637 32 c HN 0.368 8.826 8.230 0.380 0.000 0.605 33 S N 8.510 124.282 115.700 0.120 0.000 2.558 33 S HA -0.155 4.529 4.470 0.090 -0.159 0.288 33 S C -0.225 174.398 174.600 0.040 0.000 1.318 33 S CA 1.788 60.034 58.200 0.075 0.000 1.056 33 S CB 0.874 64.103 63.200 0.049 0.000 0.853 33 S HN 0.274 8.561 8.310 0.123 0.097 0.505 34 S N 4.608 120.327 115.700 0.031 0.000 2.656 34 S HA 0.285 4.762 4.470 0.012 0.000 0.273 34 S C 0.456 175.061 174.600 0.009 0.000 1.168 34 S CA -0.865 57.345 58.200 0.016 0.000 0.817 34 S CB 2.201 65.411 63.200 0.017 0.000 1.146 34 S HN 0.227 8.857 8.310 0.032 -0.301 0.475 35 R N -0.752 119.750 120.500 0.004 0.000 2.237 35 R HA -0.152 4.194 4.340 0.011 0.000 0.219 35 R C 0.675 176.971 176.300 -0.007 0.000 1.080 35 R CA 2.461 58.563 56.100 0.003 0.000 0.995 35 R CB -0.028 30.272 30.300 0.001 0.000 0.875 35 R HN 0.527 8.798 8.270 0.003 0.000 0.462 36 S N -2.244 113.446 115.700 -0.017 0.000 2.622 36 S HA 0.135 4.585 4.470 -0.034 0.000 0.236 36 S C 0.407 174.962 174.600 -0.074 0.000 0.956 36 S CA -0.998 57.180 58.200 -0.036 0.000 0.971 36 S CB -0.729 62.453 63.200 -0.031 0.000 0.782 36 S HN -0.437 7.925 8.310 -0.010 -0.058 0.468 37 N N 3.558 122.204 118.700 -0.089 0.000 2.132 37 N HA -0.446 4.217 4.740 -0.129 0.000 0.191 37 N C 1.364 176.608 175.510 -0.444 0.000 1.015 37 N CA 3.646 56.575 53.050 -0.202 0.000 0.864 37 N CB -0.572 37.819 38.487 -0.159 0.000 1.006 37 N HN -0.522 7.743 8.380 -0.044 0.088 0.430 38 A N -1.063 121.515 122.820 -0.403 0.000 1.898 38 A HA -0.243 3.666 4.320 -0.686 0.000 0.216 38 A C 2.226 179.708 177.584 -0.169 0.000 1.181 38 A CA 2.810 54.634 52.037 -0.355 0.000 0.620 38 A CB -0.497 18.465 19.000 -0.064 0.000 0.819 38 A HN 0.269 8.268 8.150 -0.224 0.017 0.442 39 R N -1.201 119.234 120.500 -0.108 0.000 2.090 39 R HA -0.157 4.160 4.340 -0.038 0.000 0.228 39 R C 2.316 178.585 176.300 -0.051 0.000 1.110 39 R CA 1.836 57.903 56.100 -0.056 0.000 0.973 39 R CB -0.544 29.732 30.300 -0.040 0.000 0.869 39 R HN -0.543 7.663 8.270 -0.107 0.000 0.440 40 V N 0.069 119.942 119.914 -0.069 0.000 2.427 40 V HA -0.451 3.662 4.120 -0.011 0.000 0.248 40 V C 1.533 177.610 176.094 -0.029 0.000 1.051 40 V CA 4.555 66.834 62.300 -0.034 0.000 1.048 40 V CB -0.322 31.486 31.823 -0.025 0.000 0.666 40 V HN -0.106 8.027 8.190 -0.095 0.000 0.456 41 A N 0.088 122.857 122.820 -0.086 0.000 1.877 41 A HA -0.337 3.980 4.320 -0.005 0.000 0.216 41 A C 1.707 179.288 177.584 -0.004 0.000 1.186 41 A CA 3.447 55.456 52.037 -0.047 0.000 0.620 41 A CB -0.827 18.115 19.000 -0.097 0.000 0.822 41 A HN 0.512 8.457 8.150 -0.166 0.104 0.443 42 G N -1.539 107.253 108.800 -0.013 0.000 2.421 42 G HA2 -0.296 3.681 3.960 0.028 0.000 0.216 42 G HA3 -0.296 3.671 3.960 0.011 0.000 0.216 42 G C 0.986 175.907 174.900 0.034 0.000 1.171 42 G CA 1.816 46.926 45.100 0.016 0.000 0.775 42 G HN -0.275 7.986 8.290 -0.048 0.000 0.543 43 L N 1.420 122.659 121.223 0.027 0.000 2.046 43 L HA -0.213 4.154 4.340 0.045 0.000 0.208 43 L C 1.836 178.750 176.870 0.072 0.000 1.077 43 L CA 2.224 57.090 54.840 0.043 0.000 0.747 43 L CB -0.136 41.941 42.059 0.029 0.000 0.896 43 L HN 0.053 8.180 8.230 0.009 0.108 0.432 44 S N 0.059 115.804 115.700 0.075 0.000 2.359 44 S HA -0.430 4.120 4.470 0.133 0.000 0.224 44 S C 2.298 176.990 174.600 0.154 0.000 1.035 44 S CA 4.388 62.657 58.200 0.115 0.000 1.018 44 S CB -0.294 62.965 63.200 0.099 0.000 0.876 44 S HN -0.177 8.164 8.310 0.052 0.000 0.448 45 c N 1.607 120.283 118.600 0.127 0.000 2.436 45 c HA -0.250 4.492 4.570 0.286 0.000 0.277 45 c C 2.411 176.645 174.090 0.242 0.000 1.241 45 c CA 3.409 59.859 56.329 0.203 0.000 1.721 45 c CB -1.861 40.705 42.510 0.094 0.000 2.043 45 c HN -0.257 8.022 8.230 0.082 0.000 0.472 46 E N 0.459 120.742 120.200 0.139 0.000 2.070 46 E HA -0.334 4.258 4.350 0.085 -0.191 0.197 46 E C 3.289 179.927 176.600 0.063 0.000 1.004 46 E CA 2.834 59.288 56.400 0.089 0.000 0.805 46 E CB -0.254 29.483 29.700 0.063 0.000 0.744 46 E HN -0.234 8.193 8.360 0.111 0.000 0.451 47 E N -0.098 120.158 120.200 0.094 0.000 2.097 47 E HA -0.273 4.137 4.350 0.100 0.000 0.196 47 E C 1.654 178.249 176.600 -0.009 0.000 1.000 47 E CA 2.570 59.037 56.400 0.112 0.000 0.804 47 E CB -0.163 29.660 29.700 0.206 0.000 0.740 47 E HN -0.198 8.223 8.360 0.110 0.005 0.454 48 M N -3.568 116.045 119.600 0.021 0.000 2.619 48 M HA -0.051 4.079 4.480 -0.583 0.000 0.251 48 M C 0.596 176.647 176.300 -0.415 0.000 1.106 48 M CA 0.995 56.176 55.300 -0.199 0.000 1.086 48 M CB 0.786 33.516 32.600 0.215 0.000 1.465 48 M HN -0.515 7.760 8.290 0.151 0.105 0.506 49 G N -2.799 105.838 108.800 -0.271 0.000 2.134 49 G HA2 -0.330 3.507 3.960 -0.205 0.000 0.209 49 G HA3 -0.330 3.378 3.960 -0.420 0.000 0.209 49 G C -0.483 174.203 174.900 -0.357 0.000 0.993 49 G CA -0.145 44.758 45.100 -0.328 0.000 0.669 49 G HN -0.169 7.853 8.290 -0.113 0.200 0.519 50 F N -2.714 117.204 119.950 -0.053 0.000 2.408 50 F HA 0.175 4.683 4.527 -0.031 0.000 0.325 50 F C 0.081 175.870 175.800 -0.019 0.000 1.082 50 F CA -1.258 56.725 58.000 -0.029 0.000 1.032 50 F CB 1.599 40.590 39.000 -0.016 0.000 1.259 50 F HN -0.533 7.801 8.300 0.058 0.000 0.503 51 L N -0.065 121.264 121.223 0.177 0.000 2.162 51 L HA -0.121 4.257 4.340 0.065 0.000 0.205 51 L C -0.882 176.042 176.870 0.089 0.000 1.086 51 L CA 1.625 56.521 54.840 0.094 0.000 0.778 51 L CB 0.548 42.646 42.059 0.066 0.000 0.928 51 L HN 0.664 9.022 8.230 0.213 0.000 0.446 52 R N -7.558 113.002 120.500 0.100 0.000 2.764 52 R HA 0.089 4.469 4.340 0.067 0.000 0.276 52 R C -2.303 174.024 176.300 0.044 0.000 1.021 52 R CA -1.680 54.459 56.100 0.066 0.000 0.870 52 R CB 2.016 32.343 30.300 0.046 0.000 1.293 52 R HN -0.779 7.568 8.270 0.128 0.000 0.469 53 A N -0.898 121.940 122.820 0.031 0.000 2.292 53 A HA 0.235 4.642 4.320 -0.026 -0.103 0.319 53 A C -0.576 177.021 177.584 0.022 0.000 1.206 53 A CA -0.712 51.332 52.037 0.011 0.000 0.835 53 A CB 0.651 19.671 19.000 0.033 0.000 1.164 53 A HN 0.161 8.334 8.150 0.038 0.000 0.505 54 L N 1.992 123.216 121.223 0.003 0.000 2.127 54 L HA -0.023 4.324 4.340 0.012 0.000 0.203 54 L C 1.035 177.911 176.870 0.010 0.000 1.080 54 L CA 1.904 56.747 54.840 0.004 0.000 0.768 54 L CB 0.861 42.912 42.059 -0.012 0.000 0.924 54 L HN 1.012 9.120 8.230 -0.021 0.109 0.444 55 T N -4.663 109.898 114.554 0.012 0.000 2.739 55 T HA 0.241 4.599 4.350 0.014 0.000 0.303 55 T C -2.420 172.308 174.700 0.046 0.000 1.389 55 T CA -1.247 60.850 62.100 -0.006 0.000 1.001 55 T CB 0.943 69.775 68.868 -0.060 0.000 1.436 55 T HN -0.609 7.634 8.240 0.005 0.000 0.500 56 H N -1.109 117.948 119.070 -0.022 0.000 3.017 56 H HA 0.794 5.431 4.556 -0.024 -0.095 0.346 56 H C -2.182 173.131 175.328 -0.025 0.000 1.286 56 H CA -1.369 54.667 56.048 -0.020 0.000 1.120 56 H CB 3.238 32.995 29.762 -0.007 0.000 1.860 56 H HN 0.195 8.254 8.280 -0.369 0.000 0.542 57 S N -2.085 113.628 115.700 0.021 0.000 2.688 57 S HA 0.225 4.624 4.470 -0.120 0.000 0.275 57 S C -2.371 172.229 174.600 -0.000 0.000 1.175 57 S CA -0.566 57.602 58.200 -0.053 0.000 0.818 57 S CB 2.821 65.968 63.200 -0.089 0.000 1.157 57 S HN 0.680 8.952 8.310 0.110 0.104 0.482 58 E N 1.248 121.411 120.200 -0.061 0.000 2.187 58 E HA 0.798 5.298 4.350 -0.112 -0.218 0.268 58 E C -0.986 175.467 176.600 -0.246 0.000 0.896 58 E CA -1.532 54.797 56.400 -0.118 0.000 0.766 58 E CB 2.410 32.077 29.700 -0.055 0.000 1.142 58 E HN 0.149 8.465 8.360 -0.074 0.000 0.408 59 L N 4.133 125.048 121.223 -0.514 0.000 2.331 59 L HA 0.290 4.422 4.340 -0.347 0.000 0.268 59 L C -1.749 174.764 176.870 -0.596 0.000 1.015 59 L CA -1.130 53.326 54.840 -0.640 0.000 0.807 59 L CB 2.465 43.919 42.059 -1.008 0.000 1.293 59 L HN 0.748 8.475 8.230 -0.656 0.110 0.451 60 D N -0.511 119.718 120.400 -0.284 0.000 2.492 60 D HA 0.367 5.169 4.640 0.005 -0.159 0.248 60 D C 0.454 176.866 176.300 0.187 0.000 1.101 60 D CA -1.162 52.824 54.000 -0.024 0.000 0.840 60 D CB 3.164 43.958 40.800 -0.010 0.000 1.209 60 D HN 0.284 8.525 8.370 -0.215 0.000 0.524 61 V N 8.294 128.461 119.914 0.421 0.000 2.380 61 V HA -0.385 4.218 4.120 0.563 -0.145 0.251 61 V C 1.491 177.714 176.094 0.216 0.000 1.063 61 V CA 2.677 65.234 62.300 0.428 0.000 1.055 61 V CB 0.400 32.471 31.823 0.414 0.000 0.657 61 V HN 0.680 9.134 8.190 0.439 0.000 0.455 62 R N -3.073 117.518 120.500 0.152 0.000 2.285 62 R HA -0.139 4.388 4.340 0.084 -0.137 0.213 62 R C 1.378 177.721 176.300 0.071 0.000 1.068 62 R CA 2.274 58.429 56.100 0.093 0.000 1.004 62 R CB -0.070 30.268 30.300 0.064 0.000 0.873 62 R HN -0.079 8.522 8.270 0.156 -0.237 0.467 63 T N -6.598 108.001 114.554 0.074 0.000 2.987 63 T HA 0.154 4.529 4.350 0.042 0.000 0.248 63 T C 1.162 175.899 174.700 0.063 0.000 0.997 63 T CA 0.484 62.614 62.100 0.049 0.000 1.013 63 T CB 1.600 70.482 68.868 0.023 0.000 1.077 63 T HN -0.250 7.879 8.240 0.094 0.168 0.483 64 A N 0.134 123.015 122.820 0.102 0.000 2.044 64 A HA 0.181 4.553 4.320 0.086 0.000 0.213 64 A C -0.342 177.335 177.584 0.155 0.000 1.169 64 A CA 0.210 52.326 52.037 0.133 0.000 0.724 64 A CB 1.049 20.156 19.000 0.179 0.000 0.840 64 A HN 0.280 8.504 8.150 0.123 0.000 0.463 65 G N -2.241 106.659 108.800 0.167 0.000 2.592 65 G HA2 -0.257 3.790 3.960 0.084 0.000 0.684 65 G HA3 -0.257 3.748 3.960 0.076 0.000 0.684 65 G C -0.695 174.253 174.900 0.081 0.000 1.291 65 G CA -0.911 44.251 45.100 0.104 0.000 0.891 65 G HN -0.556 7.732 8.290 0.193 0.118 0.544 66 A N -0.620 122.198 122.820 -0.004 0.000 2.063 66 A HA 0.030 4.223 4.320 -0.211 0.000 0.211 66 A C 0.516 178.029 177.584 -0.119 0.000 1.177 66 A CA 1.099 53.066 52.037 -0.116 0.000 0.759 66 A CB 0.362 19.297 19.000 -0.109 0.000 0.857 66 A HN 0.336 8.489 8.150 0.005 0.000 0.468 67 A N -2.711 120.079 122.820 -0.050 0.000 2.745 67 A HA -0.316 3.992 4.320 -0.020 0.000 0.296 67 A C 0.069 177.621 177.584 -0.053 0.000 1.500 67 A CA 0.272 52.285 52.037 -0.039 0.000 0.766 67 A CB -2.131 16.853 19.000 -0.026 0.000 1.030 67 A HN -0.049 8.088 8.150 -0.023 0.000 0.489 68 G N -3.893 104.880 108.800 -0.045 0.000 2.149 68 G HA2 -0.316 3.637 3.960 -0.013 0.000 0.235 68 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.235 68 G C -0.760 174.133 174.900 -0.013 0.000 1.018 68 G CA -0.077 45.010 45.100 -0.021 0.000 0.728 68 G HN 0.434 8.684 8.290 -0.044 0.014 0.508 69 T N -3.539 110.969 114.554 -0.077 0.000 2.937 69 T HA 0.520 4.976 4.350 0.033 -0.087 0.283 69 T C -0.577 174.038 174.700 -0.142 0.000 1.012 69 T CA -2.203 59.845 62.100 -0.086 0.000 0.997 69 T CB 2.488 71.239 68.868 -0.195 0.000 1.136 69 T HN -0.859 7.311 8.240 -0.117 0.000 0.551 70 S N 1.998 117.592 115.700 -0.177 0.000 2.216 70 S HA 0.321 4.687 4.470 -0.173 0.000 0.156 70 S C -1.047 173.385 174.600 -0.281 0.000 1.665 70 S CA -0.442 57.642 58.200 -0.192 0.000 1.262 70 S CB 0.603 63.721 63.200 -0.136 0.000 1.207 70 S HN 0.357 8.567 8.310 -0.167 0.000 0.427 71 G N 1.771 110.335 108.800 -0.394 0.000 2.483 71 G HA2 -0.206 3.595 3.960 -0.266 0.000 0.521 71 G HA3 -0.206 3.581 3.960 -0.289 0.000 0.521 71 G C -2.674 171.762 174.900 -0.772 0.000 1.278 71 G CA -0.470 44.378 45.100 -0.420 0.000 0.965 71 G HN -0.182 7.847 8.290 -0.435 0.000 0.504 72 F N -2.947 116.881 119.950 -0.204 0.000 2.620 72 F HA 0.906 5.557 4.527 -0.111 -0.191 0.320 72 F C -0.867 174.795 175.800 -0.230 0.000 1.069 72 F CA -1.908 56.004 58.000 -0.147 0.000 0.953 72 F CB 4.524 43.506 39.000 -0.030 0.000 1.322 72 F HN -0.094 8.190 8.300 -0.026 0.000 0.479 73 F N -0.886 119.194 119.950 0.217 0.000 2.551 73 F HA 0.557 5.303 4.527 0.092 -0.164 0.316 73 F C -1.398 174.485 175.800 0.139 0.000 1.089 73 F CA -1.623 56.450 58.000 0.122 0.000 0.915 73 F CB 4.464 43.513 39.000 0.081 0.000 1.186 73 F HN 0.013 8.558 8.300 0.409 0.000 0.456 74 c N 2.557 121.349 118.600 0.320 0.000 2.614 74 c HA 0.374 5.052 4.570 0.180 0.000 0.320 74 c C -2.276 171.895 174.090 0.135 0.000 1.200 74 c CA -0.572 55.867 56.329 0.182 0.000 1.700 74 c CB 3.343 45.922 42.510 0.114 0.000 2.275 74 c HN 0.982 9.313 8.230 0.347 0.107 0.492 75 V N 1.126 121.092 119.914 0.088 0.000 2.532 75 V HA 0.505 4.812 4.120 0.039 -0.164 0.295 75 V C -0.990 175.122 176.094 0.029 0.000 1.041 75 V CA -1.190 61.138 62.300 0.047 0.000 0.926 75 V CB 3.047 34.891 31.823 0.034 0.000 0.992 75 V HN 0.376 8.617 8.190 0.086 0.000 0.457 76 D N 8.751 129.161 120.400 0.017 0.000 2.422 76 D HA 0.070 4.718 4.640 0.014 0.000 0.227 76 D C 0.274 176.569 176.300 -0.009 0.000 1.190 76 D CA -1.042 52.963 54.000 0.009 0.000 0.905 76 D CB 0.264 41.071 40.800 0.012 0.000 1.034 76 D HN 0.247 8.625 8.370 0.013 0.000 0.507 77 E N 5.924 126.118 120.200 -0.011 0.000 2.204 77 E HA -0.241 4.090 4.350 -0.032 0.000 0.195 77 E C 0.990 177.558 176.600 -0.054 0.000 0.990 77 E CA 1.636 58.019 56.400 -0.029 0.000 0.821 77 E CB -0.135 29.553 29.700 -0.019 0.000 0.750 77 E HN -0.088 8.271 8.360 -0.002 0.000 0.477 78 G N -1.490 107.285 108.800 -0.042 0.000 2.511 78 G HA2 -0.137 3.778 3.960 -0.074 0.000 0.217 78 G HA3 -0.137 3.808 3.960 -0.025 0.000 0.217 78 G C -0.375 174.460 174.900 -0.108 0.000 1.133 78 G CA 0.508 45.573 45.100 -0.058 0.000 0.792 78 G HN -0.161 8.231 8.290 -0.022 -0.115 0.539 79 R N 0.361 120.819 120.500 -0.070 0.000 2.225 79 R HA 0.098 4.413 4.340 -0.042 0.000 0.194 79 R C 1.578 177.811 176.300 -0.112 0.000 0.957 79 R CA 0.582 56.653 56.100 -0.047 0.000 1.042 79 R CB 0.743 31.069 30.300 0.044 0.000 1.004 79 R HN -0.652 7.619 8.270 -0.041 -0.026 0.509 80 L N 1.925 123.094 121.223 -0.090 0.000 2.058 80 L HA -0.228 4.091 4.340 -0.035 0.000 0.226 80 L C -0.546 176.271 176.870 -0.089 0.000 1.089 80 L CA 5.326 60.125 54.840 -0.069 0.000 0.799 80 L CB -2.054 39.970 42.059 -0.059 0.000 0.900 80 L HN 0.154 8.341 8.230 -0.071 0.000 0.442 81 P HA 0.028 4.412 4.420 -0.059 0.000 0.256 81 P C -0.598 176.655 177.300 -0.079 0.000 1.335 81 P CA 1.018 64.038 63.100 -0.133 0.000 0.808 81 P CB -0.848 30.761 31.700 -0.152 0.000 1.305 82 H N -2.184 116.889 119.070 0.005 0.000 2.885 82 H HA 0.283 4.842 4.556 0.005 0.000 0.260 82 H C 0.221 175.552 175.328 0.005 0.000 0.985 82 H CA -0.215 55.836 56.048 0.005 0.000 1.210 82 H CB 1.933 31.697 29.762 0.004 0.000 1.466 82 H HN 0.058 8.183 8.280 -0.071 0.112 0.493 83 T N 0.985 115.602 114.554 0.104 0.000 2.816 83 T HA 0.033 4.424 4.350 0.068 0.000 0.282 83 T C -0.833 173.895 174.700 0.047 0.000 0.993 83 T CA 0.283 62.420 62.100 0.062 0.000 0.994 83 T CB 1.129 70.020 68.868 0.038 0.000 1.025 83 T HN -0.712 7.523 8.240 0.066 0.044 0.529 84 Q N 0.445 120.269 119.800 0.040 0.000 2.384 84 Q HA 0.117 4.480 4.340 0.038 0.000 0.264 84 Q C -0.440 175.585 176.000 0.042 0.000 0.825 84 Q CA -0.028 55.798 55.803 0.039 0.000 0.984 84 Q CB 2.213 30.972 28.738 0.036 0.000 1.183 84 Q HN 0.439 8.733 8.270 0.039 0.000 0.537 85 R N -1.079 119.443 120.500 0.037 0.000 2.637 85 R HA 0.276 4.898 4.340 0.057 -0.248 0.291 85 R C 0.486 176.798 176.300 0.020 0.000 0.963 85 R CA -1.549 54.575 56.100 0.039 0.000 0.901 85 R CB 1.781 32.102 30.300 0.035 0.000 1.160 85 R HN -0.621 7.798 8.270 0.032 -0.129 0.457 86 L N 3.679 124.916 121.223 0.023 0.000 2.027 86 L HA -0.174 4.164 4.340 -0.004 0.000 0.206 86 L C 0.847 177.680 176.870 -0.061 0.000 1.074 86 L CA 2.740 57.577 54.840 -0.006 0.000 0.745 86 L CB 0.354 42.424 42.059 0.019 0.000 0.898 86 L HN 0.184 8.891 8.230 0.049 -0.447 0.433 87 L N -4.963 116.214 121.223 -0.077 0.000 2.263 87 L HA -0.360 3.834 4.340 -0.242 0.000 0.216 87 L C 1.983 178.785 176.870 -0.113 0.000 1.111 87 L CA 2.869 57.623 54.840 -0.145 0.000 0.773 87 L CB -0.865 41.119 42.059 -0.125 0.000 0.906 87 L HN -0.145 8.059 8.230 -0.042 0.000 0.439 88 E N -2.924 117.240 120.200 -0.060 0.000 2.489 88 E HA -0.107 4.216 4.350 -0.045 0.000 0.193 88 E C -0.148 176.434 176.600 -0.030 0.000 1.057 88 E CA 1.063 57.440 56.400 -0.038 0.000 0.866 88 E CB 0.107 29.800 29.700 -0.012 0.000 0.916 88 E HN -0.571 7.717 8.360 -0.042 0.047 0.500 89 V N -8.449 111.441 119.914 -0.041 0.000 2.991 89 V HA 0.401 4.517 4.120 -0.008 0.000 0.355 89 V C -2.398 173.678 176.094 -0.031 0.000 1.384 89 V CA -1.200 61.088 62.300 -0.021 0.000 1.171 89 V CB 0.315 32.133 31.823 -0.008 0.000 1.190 89 V HN -0.158 7.845 8.190 -0.060 0.150 0.540 90 I N 0.843 121.367 120.570 -0.076 0.000 2.693 90 I HA 0.929 5.264 4.170 -0.011 -0.172 0.303 90 I C -1.278 174.834 176.117 -0.008 0.000 1.025 90 I CA -2.007 59.241 61.300 -0.087 0.000 1.086 90 I CB 3.077 40.901 38.000 -0.293 0.000 1.268 90 I HN -0.937 7.150 8.210 -0.100 0.063 0.440 91 S N 5.535 121.330 115.700 0.159 0.000 2.537 91 S HA 0.366 4.983 4.470 0.245 0.000 0.270 91 S C -1.391 173.435 174.600 0.378 0.000 1.142 91 S CA -1.824 56.521 58.200 0.242 0.000 0.870 91 S CB 1.811 65.081 63.200 0.118 0.000 1.112 91 S HN 0.565 8.994 8.310 0.198 0.000 0.466 92 V N 3.455 123.534 119.914 0.276 0.000 2.872 92 V HA -0.024 4.251 4.120 -0.032 -0.175 0.307 92 V C 0.662 176.802 176.094 0.077 0.000 1.072 92 V CA 1.618 63.957 62.300 0.065 0.000 1.148 92 V CB 0.230 32.021 31.823 -0.055 0.000 0.954 92 V HN 0.365 8.697 8.190 0.236 0.000 0.490 93 c N 2.453 121.092 118.600 0.065 0.000 3.316 93 c HA 0.354 4.950 4.570 0.043 0.000 0.360 93 c C -0.639 173.489 174.090 0.062 0.000 1.560 93 c CA -1.844 54.522 56.329 0.063 0.000 1.229 93 c CB 3.328 45.884 42.510 0.076 0.000 1.823 93 c HN 0.184 8.442 8.230 0.046 0.000 0.440 94 D N 0.132 120.543 120.400 0.018 0.000 2.338 94 D HA -0.004 4.672 4.640 0.060 0.000 0.208 94 D C 0.456 176.678 176.300 -0.131 0.000 0.997 94 D CA 1.119 55.119 54.000 0.000 0.000 0.880 94 D CB 0.496 41.287 40.800 -0.013 0.000 0.980 94 D HN 0.240 8.613 8.370 0.004 0.000 0.509 95 c N 0.850 119.328 118.600 -0.203 0.000 3.514 95 c HA -0.209 4.200 4.570 -0.268 0.000 0.286 95 c C -0.781 173.093 174.090 -0.360 0.000 1.302 95 c CA -1.168 54.911 56.329 -0.417 0.000 2.239 95 c CB -2.083 39.789 42.510 -1.064 0.000 1.429 95 c HN 0.384 8.550 8.230 -0.106 0.000 0.565 96 P HA -0.292 4.077 4.420 -0.085 0.000 0.217 96 P C 0.916 178.156 177.300 -0.101 0.000 1.158 96 P CA 2.056 65.092 63.100 -0.107 0.000 0.887 96 P CB 0.071 31.732 31.700 -0.065 0.000 0.792 97 R N -3.449 116.986 120.500 -0.108 0.000 2.237 97 R HA -0.132 4.182 4.340 -0.044 0.000 0.219 97 R C 0.843 177.106 176.300 -0.062 0.000 1.080 97 R CA 0.264 56.322 56.100 -0.070 0.000 0.995 97 R CB -0.366 29.899 30.300 -0.058 0.000 0.875 97 R HN 0.093 8.291 8.270 -0.120 0.000 0.462 98 G N -1.434 107.280 108.800 -0.144 0.000 2.225 98 G HA2 -0.448 3.375 3.960 -0.228 0.000 0.267 98 G HA3 -0.448 3.550 3.960 0.064 0.000 0.267 98 G C -1.556 173.430 174.900 0.144 0.000 1.024 98 G CA 0.431 45.508 45.100 -0.040 0.000 0.784 98 G HN 0.108 8.068 8.290 -0.260 0.174 0.507 99 R N -1.403 119.129 120.500 0.053 0.000 2.445 99 R HA 1.062 5.647 4.340 0.066 -0.206 0.308 99 R C -1.077 175.349 176.300 0.211 0.000 0.961 99 R CA -1.933 54.216 56.100 0.082 0.000 0.862 99 R CB 2.684 32.977 30.300 -0.012 0.000 1.144 99 R HN -0.633 7.566 8.270 -0.073 0.026 0.447 100 F N -0.338 119.693 119.950 0.135 0.000 2.631 100 F HA 0.918 5.742 4.527 0.168 -0.197 0.328 100 F C -2.515 173.362 175.800 0.128 0.000 1.067 100 F CA -2.851 55.257 58.000 0.180 0.000 0.969 100 F CB 2.950 42.132 39.000 0.302 0.000 1.332 100 F HN 0.473 8.540 8.300 -0.388 0.000 0.490 101 L N 0.494 121.897 121.223 0.301 0.000 2.334 101 L HA 0.785 5.361 4.340 0.091 -0.180 0.277 101 L C -1.542 175.449 176.870 0.201 0.000 1.075 101 L CA -1.740 53.205 54.840 0.175 0.000 0.804 101 L CB 3.140 45.292 42.059 0.154 0.000 1.174 101 L HN 0.040 8.520 8.230 0.417 0.000 0.438 102 A N 3.733 126.621 122.820 0.114 0.000 2.365 102 A HA 0.858 5.401 4.320 0.128 -0.146 0.318 102 A C -2.439 175.199 177.584 0.091 0.000 1.091 102 A CA -1.851 50.242 52.037 0.094 0.000 0.763 102 A CB 3.442 22.460 19.000 0.030 0.000 1.248 102 A HN 0.529 8.736 8.150 0.095 0.000 0.442 103 A N 2.461 125.315 122.820 0.058 0.000 2.374 103 A HA 0.652 5.155 4.320 0.096 -0.126 0.305 103 A C -1.792 175.773 177.584 -0.032 0.000 1.053 103 A CA -1.443 50.618 52.037 0.041 0.000 0.726 103 A CB 3.226 22.242 19.000 0.026 0.000 1.229 103 A HN 0.805 8.981 8.150 0.044 0.000 0.431 104 I N 2.712 123.260 120.570 -0.036 0.000 2.306 104 I HA 0.305 4.406 4.170 -0.114 0.000 0.288 104 I C -1.149 174.895 176.117 -0.122 0.000 1.036 104 I CA -1.754 59.495 61.300 -0.085 0.000 1.221 104 I CB -0.768 37.200 38.000 -0.054 0.000 1.385 104 I HN 0.615 8.723 8.210 0.004 0.105 0.472 105 c N 6.989 125.437 118.600 -0.254 0.000 2.382 105 c HA 0.376 4.999 4.570 -0.156 -0.146 0.363 105 c C -0.136 173.824 174.090 -0.217 0.000 1.213 105 c CA -1.112 55.030 56.329 -0.311 0.000 2.363 105 c CB 1.458 43.490 42.510 -0.796 0.000 2.397 105 c HN 0.673 8.707 8.230 -0.328 0.000 0.573 106 Q N 2.355 122.122 119.800 -0.057 0.000 2.271 106 Q HA -0.230 4.110 4.340 -0.000 0.000 0.273 106 Q C -0.347 175.725 176.000 0.120 0.000 1.051 106 Q CA 0.778 56.600 55.803 0.032 0.000 0.901 106 Q CB 0.957 29.738 28.738 0.071 0.000 1.174 106 Q HN 0.180 8.443 8.270 -0.011 0.000 0.385 107 D N 5.671 126.119 120.400 0.079 0.000 2.399 107 D HA -0.095 4.686 4.640 0.235 0.000 0.241 107 D C -0.734 175.659 176.300 0.155 0.000 1.133 107 D CA 0.206 54.292 54.000 0.143 0.000 0.890 107 D CB 0.971 41.811 40.800 0.066 0.000 1.201 107 D HN -0.043 8.346 8.370 0.030 0.000 0.432 108 C N 0.298 119.699 119.300 0.167 0.000 3.295 108 C HA 0.131 4.626 4.460 0.058 0.000 0.341 108 C C -0.746 174.264 174.990 0.033 0.000 1.418 108 C CA -1.311 57.754 59.018 0.078 0.000 1.240 108 C CB 2.094 29.871 27.740 0.061 0.000 1.562 108 C HN -0.350 8.010 8.230 0.216 0.000 0.457 109 G N -0.739 108.061 108.800 -0.000 0.000 2.212 109 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.267 109 G HA3 -0.267 3.669 3.960 -0.040 0.000 0.267 109 G C -0.965 173.932 174.900 -0.005 0.000 1.002 109 G CA 0.776 45.866 45.100 -0.017 0.000 0.729 109 G HN 0.265 8.555 8.290 0.001 0.000 0.517 110 R N -0.639 119.867 120.500 0.010 0.000 2.621 110 R HA 0.225 4.568 4.340 0.004 0.000 0.292 110 R C -1.205 175.101 176.300 0.009 0.000 0.969 110 R CA -1.264 54.843 56.100 0.010 0.000 0.887 110 R CB 1.624 31.936 30.300 0.021 0.000 1.180 110 R HN -0.361 7.872 8.270 0.017 0.047 0.450 111 R N 2.100 122.603 120.500 0.005 0.000 2.531 111 R HA 0.063 4.405 4.340 0.004 0.000 0.273 111 R C -0.034 176.269 176.300 0.006 0.000 1.070 111 R CA 0.171 56.273 56.100 0.004 0.000 1.112 111 R CB 0.689 30.990 30.300 0.002 0.000 1.049 111 R HN 0.223 8.495 8.270 0.004 0.000 0.508 112 K N 0.773 121.176 120.400 0.005 0.000 2.618 112 K HA 0.123 4.447 4.320 0.006 0.000 0.207 112 K C -0.711 175.891 176.600 0.004 0.000 1.058 112 K CA -0.191 56.099 56.287 0.006 0.000 1.086 112 K CB 0.130 32.634 32.500 0.007 0.000 0.827 112 K HN 0.238 8.491 8.250 0.005 0.000 0.481 113 L N 1.440 122.665 121.223 0.003 0.000 2.453 113 L HA 0.250 4.591 4.340 0.002 0.000 0.261 113 L C -0.929 175.942 176.870 0.002 0.000 1.179 113 L CA -1.515 53.326 54.840 0.002 0.000 0.813 113 L CB -0.448 41.612 42.059 0.001 0.000 1.110 113 L HN -0.571 7.597 8.230 0.003 0.064 0.466 114 P HA 0.000 4.421 4.420 0.001 0.000 0.216 114 P CA 0.000 63.101 63.100 0.001 0.000 0.800 114 P CB 0.000 31.701 31.700 0.001 0.000 0.726