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 2ksh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLKSDEVFA KIAKRLESID PANRQVEHVY KFRITQGGKV VKNWVMDLKN DATA SEQUENCE VKLVESDDAA EATLTMEDDI MFAIGTGALP AKEAMAQDKM EVDGQVELIF DATA SEQUENCE LLEPFIASLK 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 4.508 4.480 0.046 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 S N 0.477 116.211 115.700 0.056 0.000 2.521 2 S HA 0.346 4.872 4.470 0.092 0.000 0.295 2 S C -1.077 173.562 174.600 0.064 0.000 1.098 2 S CA -0.480 57.760 58.200 0.067 0.000 0.999 2 S CB 1.712 64.941 63.200 0.048 0.000 1.034 2 S HN -0.239 8.096 8.310 0.042 0.000 0.483 3 L N 2.761 124.038 121.223 0.091 0.000 2.334 3 L HA 0.216 4.587 4.340 0.053 0.000 0.276 3 L C 1.099 178.008 176.870 0.065 0.000 1.014 3 L CA -0.664 54.226 54.840 0.084 0.000 0.815 3 L CB 2.495 44.641 42.059 0.145 0.000 1.268 3 L HN 0.487 8.787 8.230 0.118 0.000 0.428 4 K N 2.975 123.382 120.400 0.012 0.000 2.097 4 K HA -0.354 3.954 4.320 -0.020 0.000 0.206 4 K C 2.069 178.808 176.600 0.233 0.000 1.049 4 K CA 2.929 59.209 56.287 -0.012 0.000 0.933 4 K CB -0.271 32.008 32.500 -0.368 0.000 0.717 4 K HN 0.632 9.157 8.250 -0.014 -0.284 0.442 5 S N -0.914 114.881 115.700 0.158 0.000 2.402 5 S HA -0.341 4.119 4.470 -0.017 0.000 0.233 5 S C 1.403 175.943 174.600 -0.100 0.000 1.030 5 S CA 3.378 61.579 58.200 0.002 0.000 1.003 5 S CB -0.671 62.539 63.200 0.018 0.000 0.813 5 S HN 0.028 8.846 8.310 0.118 -0.437 0.477 6 D N 2.488 122.919 120.400 0.052 0.000 2.158 6 D HA -0.259 4.381 4.640 0.000 0.000 0.197 6 D C 2.229 178.510 176.300 -0.031 0.000 0.995 6 D CA 3.407 57.416 54.000 0.015 0.000 0.846 6 D CB -0.650 40.179 40.800 0.047 0.000 0.941 6 D HN -0.382 7.904 8.370 0.098 0.143 0.456 7 E N -0.850 119.366 120.200 0.027 0.000 2.077 7 E HA -0.283 4.068 4.350 0.002 0.000 0.193 7 E C 2.372 178.878 176.600 -0.156 0.000 0.989 7 E CA 3.356 59.761 56.400 0.009 0.000 0.800 7 E CB 0.031 29.850 29.700 0.200 0.000 0.746 7 E HN -0.228 8.077 8.360 0.112 0.123 0.452 8 V N -0.596 119.127 119.914 -0.317 0.000 2.307 8 V HA -0.376 3.483 4.120 -0.434 0.000 0.245 8 V C 2.267 178.108 176.094 -0.421 0.000 1.045 8 V CA 3.843 65.852 62.300 -0.485 0.000 1.024 8 V CB -0.608 30.800 31.823 -0.692 0.000 0.651 8 V HN -0.733 7.212 8.190 -0.263 0.086 0.449 9 F N -0.961 118.784 119.950 -0.341 0.000 2.171 9 F HA -0.398 3.881 4.527 -0.414 0.000 0.300 9 F C 1.768 177.388 175.800 -0.300 0.000 1.090 9 F CA 3.100 60.854 58.000 -0.410 0.000 1.293 9 F CB -1.503 37.115 39.000 -0.635 0.000 1.013 9 F HN -0.010 7.963 8.300 -0.544 0.000 0.486 10 A N -1.217 121.561 122.820 -0.070 0.000 1.877 10 A HA -0.349 3.936 4.320 -0.059 0.000 0.216 10 A C 1.507 179.054 177.584 -0.062 0.000 1.186 10 A CA 3.426 55.425 52.037 -0.063 0.000 0.620 10 A CB -0.745 18.225 19.000 -0.049 0.000 0.822 10 A HN 0.352 8.439 8.150 -0.086 0.011 0.443 11 K N -1.998 118.348 120.400 -0.090 0.000 2.057 11 K HA -0.288 3.994 4.320 -0.064 0.000 0.206 11 K C 2.390 178.942 176.600 -0.081 0.000 1.050 11 K CA 2.798 59.032 56.287 -0.088 0.000 0.935 11 K CB -0.245 32.184 32.500 -0.120 0.000 0.715 11 K HN -0.545 7.636 8.250 -0.116 0.000 0.439 12 I N -0.010 120.499 120.570 -0.102 0.000 2.264 12 I HA -0.509 3.616 4.170 -0.075 0.000 0.248 12 I C 1.912 178.010 176.117 -0.031 0.000 1.111 12 I CA 3.226 64.480 61.300 -0.076 0.000 1.382 12 I CB -0.400 37.541 38.000 -0.098 0.000 1.060 12 I HN 0.122 8.250 8.210 -0.137 0.000 0.418 13 A N -0.465 122.340 122.820 -0.025 0.000 1.858 13 A HA -0.336 3.990 4.320 0.010 0.000 0.216 13 A C 1.796 179.378 177.584 -0.003 0.000 1.190 13 A CA 3.272 55.306 52.037 -0.005 0.000 0.617 13 A CB -0.772 18.223 19.000 -0.008 0.000 0.827 13 A HN -0.217 7.898 8.150 -0.037 0.013 0.443 14 K N -3.533 116.859 120.400 -0.014 0.000 2.218 14 K HA -0.269 4.049 4.320 -0.004 0.000 0.205 14 K C 2.923 179.517 176.600 -0.010 0.000 1.046 14 K CA 2.568 58.849 56.287 -0.011 0.000 0.933 14 K CB -0.253 32.237 32.500 -0.017 0.000 0.728 14 K HN -0.592 7.644 8.250 -0.023 0.000 0.454 15 R N -2.320 118.171 120.500 -0.015 0.000 2.119 15 R HA -0.118 4.214 4.340 -0.014 0.000 0.222 15 R C 2.394 178.696 176.300 0.004 0.000 1.088 15 R CA 2.208 58.301 56.100 -0.012 0.000 0.984 15 R CB 0.015 30.301 30.300 -0.023 0.000 0.884 15 R HN -0.521 7.604 8.270 -0.022 0.132 0.447 16 L N -2.000 119.230 121.223 0.013 0.000 2.362 16 L HA -0.212 4.151 4.340 0.037 0.000 0.219 16 L C 1.280 178.165 176.870 0.025 0.000 1.134 16 L CA 2.361 57.218 54.840 0.029 0.000 0.807 16 L CB -0.258 41.825 42.059 0.039 0.000 0.927 16 L HN -0.316 7.799 8.230 0.008 0.120 0.447 17 E N -3.218 116.991 120.200 0.015 0.000 2.435 17 E HA -0.099 4.261 4.350 0.017 0.000 0.195 17 E C 0.652 177.258 176.600 0.010 0.000 1.029 17 E CA 1.441 57.849 56.400 0.013 0.000 0.865 17 E CB 0.071 29.776 29.700 0.009 0.000 0.833 17 E HN -0.568 7.630 8.360 0.010 0.168 0.510 18 S N -2.397 113.307 115.700 0.008 0.000 2.524 18 S HA -0.021 4.451 4.470 0.003 0.000 0.216 18 S C 0.440 175.045 174.600 0.009 0.000 0.987 18 S CA 0.603 58.806 58.200 0.004 0.000 0.909 18 S CB 0.884 64.082 63.200 -0.003 0.000 0.781 18 S HN -0.489 7.649 8.310 0.008 0.176 0.521 19 I N 2.576 123.157 120.570 0.018 0.000 2.775 19 I HA -0.255 3.931 4.170 0.027 0.000 0.290 19 I C -0.722 175.408 176.117 0.022 0.000 1.203 19 I CA 1.252 62.569 61.300 0.028 0.000 1.433 19 I CB 0.415 38.442 38.000 0.044 0.000 1.354 19 I HN -0.958 7.104 8.210 0.020 0.160 0.579 20 D N 6.385 126.798 120.400 0.022 0.000 2.433 20 D HA 0.369 5.018 4.640 0.015 0.000 0.236 20 D C -0.753 175.560 176.300 0.022 0.000 1.026 20 D CA -2.217 51.794 54.000 0.017 0.000 0.884 20 D CB 2.454 43.261 40.800 0.010 0.000 1.384 20 D HN -0.046 8.340 8.370 0.026 0.000 0.477 21 P HA -0.052 4.379 4.420 0.019 0.000 0.226 21 P C -0.259 177.052 177.300 0.017 0.000 1.153 21 P CA 0.845 63.955 63.100 0.016 0.000 0.777 21 P CB 0.531 32.238 31.700 0.011 0.000 0.794 22 A N -0.892 121.937 122.820 0.015 0.000 1.865 22 A HA -0.182 4.145 4.320 0.011 0.000 0.217 22 A C 0.320 177.915 177.584 0.019 0.000 1.191 22 A CA 1.528 53.572 52.037 0.013 0.000 0.623 22 A CB -0.120 18.885 19.000 0.008 0.000 0.826 22 A HN 0.068 8.181 8.150 0.013 0.045 0.444 23 N N -0.119 118.595 118.700 0.024 0.000 2.439 23 N HA -0.006 4.754 4.740 0.033 0.000 0.249 23 N C -1.298 174.253 175.510 0.067 0.000 1.003 23 N CA -0.071 53.000 53.050 0.036 0.000 0.942 23 N CB -0.164 38.335 38.487 0.019 0.000 1.115 23 N HN -0.101 8.292 8.380 0.021 0.000 0.505 24 R N 2.783 123.329 120.500 0.076 0.000 2.810 24 R HA 0.295 4.710 4.340 0.125 0.000 0.266 24 R C -1.438 174.918 176.300 0.093 0.000 1.061 24 R CA -0.771 55.382 56.100 0.087 0.000 0.943 24 R CB 1.565 31.889 30.300 0.040 0.000 1.237 24 R HN 0.281 8.588 8.270 0.062 0.000 0.459 25 Q N -1.388 118.445 119.800 0.055 0.000 1.658 25 Q HA 0.142 4.498 4.340 0.027 0.000 0.145 25 Q C -1.710 174.263 176.000 -0.046 0.000 0.675 25 Q CA 0.271 56.091 55.803 0.029 0.000 0.719 25 Q CB 2.002 30.797 28.738 0.095 0.000 1.110 25 Q HN 0.123 8.409 8.270 0.026 0.000 0.333 26 V N 0.451 120.297 119.914 -0.113 0.000 2.966 26 V HA 0.237 4.266 4.120 -0.150 0.000 0.288 26 V C -2.292 173.677 176.094 -0.208 0.000 1.380 26 V CA 0.015 62.215 62.300 -0.168 0.000 0.966 26 V CB 1.470 33.194 31.823 -0.164 0.000 1.115 26 V HN -0.476 7.649 8.190 -0.108 0.000 0.436 27 E N 5.757 125.824 120.200 -0.222 0.000 2.343 27 E HA 0.305 4.616 4.350 -0.064 0.000 0.288 27 E C -1.951 174.487 176.600 -0.270 0.000 0.907 27 E CA -0.526 55.783 56.400 -0.152 0.000 0.792 27 E CB 2.363 32.006 29.700 -0.096 0.000 1.275 27 E HN 0.072 8.246 8.360 -0.310 0.000 0.402 28 H N 2.119 121.193 119.070 0.007 0.000 2.941 28 H HA 0.325 4.820 4.556 -0.101 0.000 0.344 28 H C -1.397 173.818 175.328 -0.188 0.000 1.235 28 H CA -1.360 54.603 56.048 -0.142 0.000 1.149 28 H CB 3.008 32.594 29.762 -0.293 0.000 1.885 28 H HN 0.039 8.448 8.280 0.214 0.000 0.558 29 V N -0.533 119.342 119.914 -0.065 0.000 2.614 29 V HA -0.197 4.075 4.120 0.078 -0.105 0.291 29 V C -1.204 174.700 176.094 -0.316 0.000 1.049 29 V CA 0.843 63.100 62.300 -0.072 0.000 1.038 29 V CB 0.559 32.364 31.823 -0.030 0.000 0.980 29 V HN 0.290 8.494 8.190 0.024 0.000 0.481 30 Y N 5.894 126.236 120.300 0.070 0.000 2.406 30 Y HA 0.201 4.699 4.550 -0.087 0.000 0.340 30 Y C -1.430 174.464 175.900 -0.011 0.000 0.975 30 Y CA -1.177 56.907 58.100 -0.026 0.000 1.056 30 Y CB 3.836 42.271 38.460 -0.042 0.000 1.210 30 Y HN -0.204 8.244 8.280 0.281 0.000 0.448 31 K N 3.078 123.475 120.400 -0.005 0.000 2.159 31 K HA 0.574 5.147 4.320 0.226 -0.118 0.266 31 K C -1.734 174.811 176.600 -0.092 0.000 0.975 31 K CA -1.342 54.978 56.287 0.055 0.000 0.865 31 K CB 2.797 35.316 32.500 0.033 0.000 1.087 31 K HN 0.337 8.551 8.250 -0.061 0.000 0.446 32 F N 4.678 124.748 119.950 0.199 0.000 2.482 32 F HA 0.648 5.495 4.527 0.232 -0.180 0.331 32 F C -0.647 175.298 175.800 0.241 0.000 1.115 32 F CA -1.743 56.414 58.000 0.261 0.000 0.955 32 F CB 3.126 42.391 39.000 0.443 0.000 1.136 32 F HN 0.774 9.294 8.300 0.544 0.106 0.452 33 R N 2.726 123.434 120.500 0.347 0.000 2.310 33 R HA 0.433 5.035 4.340 0.253 -0.110 0.324 33 R C -1.778 174.688 176.300 0.277 0.000 0.955 33 R CA -1.110 55.144 56.100 0.257 0.000 0.830 33 R CB 2.348 32.739 30.300 0.152 0.000 1.154 33 R HN 0.989 9.328 8.270 0.303 0.113 0.458 34 I N 7.352 128.095 120.570 0.288 0.000 2.304 34 I HA 0.444 4.904 4.170 0.248 -0.141 0.291 34 I C -0.533 175.688 176.117 0.173 0.000 1.018 34 I CA -3.019 58.435 61.300 0.258 0.000 1.260 34 I CB 0.023 38.218 38.000 0.325 0.000 1.390 34 I HN 0.375 8.761 8.210 0.293 0.000 0.475 35 T N 6.248 120.884 114.554 0.137 0.000 2.895 35 T HA 0.440 5.024 4.350 0.093 -0.178 0.283 35 T C -1.176 173.574 174.700 0.083 0.000 1.014 35 T CA -2.170 59.988 62.100 0.098 0.000 1.037 35 T CB 2.164 71.080 68.868 0.081 0.000 1.006 35 T HN -0.049 8.276 8.240 0.142 0.000 0.468 36 Q N 5.121 124.960 119.800 0.066 0.000 2.398 36 Q HA 0.029 4.401 4.340 0.054 0.000 0.251 36 Q C 0.992 177.015 176.000 0.039 0.000 0.999 36 Q CA -0.519 55.315 55.803 0.052 0.000 0.874 36 Q CB 1.132 29.899 28.738 0.048 0.000 1.215 36 Q HN 0.501 8.727 8.270 0.063 0.081 0.470 37 G N 7.327 116.147 108.800 0.034 0.000 2.708 37 G HA2 -0.342 3.700 3.960 0.021 0.000 0.229 37 G HA3 -0.342 3.632 3.960 0.023 0.000 0.229 37 G C -0.739 174.178 174.900 0.028 0.000 1.236 37 G CA 0.889 46.004 45.100 0.026 0.000 0.749 37 G HN 0.493 8.804 8.290 0.035 0.000 0.515 38 G N 0.557 109.377 108.800 0.033 0.000 4.660 38 G HA2 0.011 3.993 3.960 0.037 0.000 0.217 38 G HA3 0.011 3.988 3.960 0.028 0.000 0.217 38 G C -1.812 173.109 174.900 0.035 0.000 0.646 38 G CA -0.114 45.006 45.100 0.033 0.000 0.852 38 G HN -0.158 8.043 8.290 0.036 0.111 0.640 39 K N 0.576 121.000 120.400 0.039 0.000 2.422 39 K HA 0.365 4.708 4.320 0.037 0.000 0.251 39 K C -1.502 175.127 176.600 0.049 0.000 0.933 39 K CA -1.357 54.954 56.287 0.039 0.000 0.798 39 K CB 3.345 35.863 32.500 0.031 0.000 1.238 39 K HN -0.775 7.499 8.250 0.040 0.000 0.428 40 V N 5.199 125.143 119.914 0.051 0.000 2.694 40 V HA -0.270 3.897 4.120 0.078 0.000 0.306 40 V C -0.159 175.969 176.094 0.056 0.000 1.054 40 V CA 2.339 64.676 62.300 0.061 0.000 1.161 40 V CB 0.666 32.522 31.823 0.055 0.000 0.916 40 V HN 0.435 8.652 8.190 0.044 0.000 0.490 41 V N 3.369 123.325 119.914 0.070 0.000 3.497 41 V HA 0.342 4.489 4.120 0.044 0.000 0.272 41 V C -0.727 175.403 176.094 0.060 0.000 1.474 41 V CA 0.168 62.505 62.300 0.060 0.000 1.025 41 V CB 1.276 33.139 31.823 0.067 0.000 0.820 41 V HN 0.855 9.100 8.190 0.091 0.000 0.437 42 K N -1.425 119.025 120.400 0.083 0.000 2.642 42 K HA 0.243 4.567 4.320 0.007 0.000 0.290 42 K C -2.571 174.086 176.600 0.094 0.000 1.006 42 K CA -0.388 55.936 56.287 0.062 0.000 0.869 42 K CB 3.456 36.014 32.500 0.096 0.000 1.499 42 K HN -0.439 7.873 8.250 0.104 0.000 0.403 43 N N -0.241 118.463 118.700 0.006 0.000 2.397 43 N HA 0.568 5.561 4.740 0.185 -0.142 0.291 43 N C -1.704 173.771 175.510 -0.058 0.000 1.065 43 N CA -0.752 52.332 53.050 0.057 0.000 0.884 43 N CB 2.392 40.896 38.487 0.028 0.000 1.551 43 N HN 0.047 8.364 8.380 -0.105 0.000 0.487 44 W N 0.941 122.243 121.300 0.004 0.000 2.578 44 W HA 0.228 4.824 4.660 -0.107 0.000 0.346 44 W C -1.328 175.186 176.519 -0.007 0.000 1.075 44 W CA -0.477 56.803 57.345 -0.108 0.000 1.233 44 W CB 3.165 32.357 29.460 -0.447 0.000 1.358 44 W HN 0.925 9.242 8.180 0.397 0.102 0.574 45 V N 0.218 120.270 119.914 0.229 0.000 2.656 45 V HA 0.255 4.517 4.120 0.235 0.000 0.307 45 V C -2.070 174.155 176.094 0.219 0.000 1.051 45 V CA -0.964 61.454 62.300 0.196 0.000 0.893 45 V CB 3.413 35.287 31.823 0.085 0.000 0.999 45 V HN 0.978 9.301 8.190 0.222 0.000 0.426 46 M N 7.144 126.904 119.600 0.266 0.000 2.063 46 M HA 0.147 4.743 4.480 0.192 0.000 0.348 46 M C -2.475 173.930 176.300 0.175 0.000 1.180 46 M CA -0.433 55.016 55.300 0.248 0.000 1.059 46 M CB 1.634 34.475 32.600 0.402 0.000 1.544 46 M HN 0.241 8.711 8.290 0.299 0.000 0.447 47 D N 7.842 128.319 120.400 0.128 0.000 2.336 47 D HA 0.109 4.798 4.640 0.082 0.000 0.249 47 D C -0.273 176.080 176.300 0.089 0.000 1.213 47 D CA 0.691 54.746 54.000 0.091 0.000 0.870 47 D CB 1.706 42.548 40.800 0.070 0.000 1.076 47 D HN 0.141 8.586 8.370 0.125 0.000 0.483 48 L N 5.263 126.535 121.223 0.080 0.000 2.477 48 L HA 0.070 4.457 4.340 0.079 0.000 0.220 48 L C 0.362 177.254 176.870 0.037 0.000 1.106 48 L CA -0.470 54.410 54.840 0.067 0.000 0.851 48 L CB -0.067 42.031 42.059 0.064 0.000 0.994 48 L HN 0.543 8.817 8.230 0.074 0.000 0.462 49 K N -2.047 118.372 120.400 0.033 0.000 2.076 49 K HA -0.180 4.147 4.320 0.012 0.000 0.204 49 K C 1.552 178.166 176.600 0.022 0.000 1.051 49 K CA 2.041 58.341 56.287 0.020 0.000 0.949 49 K CB 0.046 32.557 32.500 0.018 0.000 0.726 49 K HN -0.582 7.764 8.250 0.040 -0.073 0.443 50 N N -2.411 116.307 118.700 0.030 0.000 2.282 50 N HA 0.028 4.782 4.740 0.023 0.000 0.185 50 N C -0.705 174.826 175.510 0.034 0.000 1.099 50 N CA -0.054 53.013 53.050 0.029 0.000 0.878 50 N CB 1.333 39.837 38.487 0.029 0.000 0.993 50 N HN -0.715 7.876 8.380 0.036 -0.189 0.481 51 V N -3.067 116.872 119.914 0.043 0.000 6.086 51 V HA -0.422 3.816 4.120 0.058 -0.083 0.331 51 V C -1.982 174.141 176.094 0.049 0.000 0.467 51 V CA 0.808 63.137 62.300 0.048 0.000 0.678 51 V CB -2.536 29.310 31.823 0.038 0.000 0.318 51 V HN -0.746 7.428 8.190 0.046 0.043 1.180 52 K N -0.957 119.478 120.400 0.057 0.000 2.532 52 K HA 0.280 4.629 4.320 0.049 0.000 0.265 52 K C -2.580 174.066 176.600 0.076 0.000 0.948 52 K CA -1.949 54.373 56.287 0.058 0.000 0.842 52 K CB 4.009 36.541 32.500 0.052 0.000 1.392 52 K HN -0.658 7.630 8.250 0.063 0.000 0.436 53 L N 3.761 125.028 121.223 0.074 0.000 2.289 53 L HA 0.297 4.704 4.340 0.111 0.000 0.285 53 L C -0.616 176.383 176.870 0.216 0.000 1.049 53 L CA -1.125 53.775 54.840 0.099 0.000 0.804 53 L CB -0.062 41.981 42.059 -0.028 0.000 1.195 53 L HN 0.196 8.460 8.230 0.056 0.000 0.428 54 V N 3.643 123.730 119.914 0.289 0.000 3.159 54 V HA 0.386 4.705 4.120 0.333 0.000 0.308 54 V C -1.782 174.339 176.094 0.044 0.000 1.190 54 V CA -2.356 60.084 62.300 0.234 0.000 1.037 54 V CB 4.136 36.005 31.823 0.076 0.000 1.060 54 V HN 0.433 8.775 8.190 0.254 0.000 0.437 55 E N 1.000 120.945 120.200 -0.424 0.000 2.081 55 E HA 0.219 3.991 4.350 -0.963 0.000 0.281 55 E C -1.248 175.120 176.600 -0.386 0.000 0.986 55 E CA -0.926 54.979 56.400 -0.826 0.000 0.796 55 E CB 0.302 29.263 29.700 -1.232 0.000 1.085 55 E HN 0.250 8.431 8.360 -0.299 0.000 0.398 56 S N 2.489 118.029 115.700 -0.267 0.000 2.656 56 S HA 0.076 4.450 4.470 -0.160 0.000 0.273 56 S C -1.582 172.953 174.600 -0.108 0.000 1.168 56 S CA -1.145 56.965 58.200 -0.150 0.000 0.817 56 S CB 1.564 64.713 63.200 -0.084 0.000 1.146 56 S HN 0.134 8.285 8.310 -0.266 0.000 0.475 57 D N 0.202 120.557 120.400 -0.074 0.000 2.433 57 D HA 0.229 4.986 4.640 -0.044 -0.144 0.211 57 D C -0.354 175.927 176.300 -0.032 0.000 1.114 57 D CA -0.335 53.636 54.000 -0.049 0.000 0.837 57 D CB 0.662 41.433 40.800 -0.048 0.000 0.984 57 D HN 0.098 8.425 8.370 -0.072 0.000 0.505 58 D N 0.488 120.869 120.400 -0.031 0.000 2.406 58 D HA -0.169 4.456 4.640 -0.025 0.000 0.234 58 D C 0.081 176.368 176.300 -0.022 0.000 1.196 58 D CA 0.810 54.796 54.000 -0.024 0.000 0.881 58 D CB 1.606 42.394 40.800 -0.020 0.000 1.205 58 D HN -0.833 7.455 8.370 -0.037 0.060 0.453 59 A N 2.341 125.145 122.820 -0.027 0.000 2.346 59 A HA -0.011 4.290 4.320 -0.033 0.000 0.255 59 A C -1.245 176.312 177.584 -0.046 0.000 1.113 59 A CA 1.078 53.093 52.037 -0.036 0.000 0.798 59 A CB 0.784 19.759 19.000 -0.041 0.000 1.073 59 A HN 0.150 8.284 8.150 -0.027 0.000 0.502 60 A N -2.083 120.695 122.820 -0.070 0.000 2.608 60 A HA 0.047 4.303 4.320 -0.106 0.000 0.292 60 A C -0.852 176.632 177.584 -0.166 0.000 1.066 60 A CA -0.804 51.168 52.037 -0.109 0.000 0.676 60 A CB 2.602 21.548 19.000 -0.090 0.000 1.277 60 A HN -0.193 7.915 8.150 -0.069 0.000 0.413 61 E N -1.324 118.716 120.200 -0.266 0.000 2.267 61 E HA -0.289 3.896 4.350 -0.274 0.000 0.197 61 E C -0.491 175.956 176.600 -0.255 0.000 0.998 61 E CA 2.076 58.278 56.400 -0.329 0.000 0.830 61 E CB 0.502 29.882 29.700 -0.535 0.000 0.751 61 E HN 0.234 8.421 8.360 -0.288 0.000 0.491 62 A N -5.723 116.958 122.820 -0.232 0.000 2.601 62 A HA 0.353 4.704 4.320 -0.085 -0.082 0.291 62 A C -2.618 174.921 177.584 -0.075 0.000 1.075 62 A CA -0.310 51.661 52.037 -0.110 0.000 0.671 62 A CB 3.113 22.098 19.000 -0.026 0.000 1.277 62 A HN -0.772 7.175 8.150 -0.271 0.040 0.417 63 T N 1.775 116.299 114.554 -0.050 0.000 2.879 63 T HA 0.602 5.088 4.350 -0.095 -0.193 0.290 63 T C -1.433 173.228 174.700 -0.066 0.000 0.993 63 T CA -0.244 61.819 62.100 -0.062 0.000 0.975 63 T CB 2.555 71.407 68.868 -0.027 0.000 0.981 63 T HN 0.195 8.298 8.240 -0.033 0.117 0.439 64 L N 8.657 129.797 121.223 -0.137 0.000 2.318 64 L HA 0.506 4.961 4.340 -0.029 -0.133 0.277 64 L C -1.630 175.269 176.870 0.048 0.000 1.008 64 L CA -0.839 53.952 54.840 -0.081 0.000 0.846 64 L CB 2.998 44.934 42.059 -0.206 0.000 1.220 64 L HN 1.178 9.164 8.230 -0.226 0.109 0.423 65 T N 9.773 124.369 114.554 0.070 0.000 2.771 65 T HA 0.605 5.222 4.350 0.151 -0.177 0.281 65 T C -1.227 173.537 174.700 0.108 0.000 0.982 65 T CA -0.558 61.606 62.100 0.107 0.000 0.978 65 T CB 0.641 69.556 68.868 0.079 0.000 0.930 65 T HN 0.136 8.404 8.240 0.046 0.000 0.447 66 M N 2.252 121.933 119.600 0.135 0.000 2.534 66 M HA 0.499 5.032 4.480 0.088 0.000 0.280 66 M C -2.321 174.048 176.300 0.115 0.000 1.217 66 M CA -0.982 54.385 55.300 0.112 0.000 0.893 66 M CB 3.233 35.901 32.600 0.112 0.000 1.730 66 M HN 0.443 8.834 8.290 0.169 0.000 0.483 67 E N 0.924 121.177 120.200 0.088 0.000 2.436 67 E HA -0.154 4.385 4.350 0.084 -0.138 0.262 67 E C 0.823 177.476 176.600 0.088 0.000 1.063 67 E CA 0.793 57.241 56.400 0.080 0.000 0.944 67 E CB 1.258 30.992 29.700 0.057 0.000 0.950 67 E HN 0.632 9.037 8.360 0.075 0.000 0.444 68 D N 3.365 123.815 120.400 0.084 0.000 2.116 68 D HA -0.346 4.359 4.640 0.108 0.000 0.193 68 D C 1.604 177.947 176.300 0.071 0.000 0.998 68 D CA 4.219 58.269 54.000 0.083 0.000 0.836 68 D CB 0.157 40.994 40.800 0.061 0.000 0.951 68 D HN -0.121 8.295 8.370 0.078 0.000 0.449 69 D N -2.057 118.366 120.400 0.040 0.000 2.178 69 D HA -0.203 4.433 4.640 -0.005 0.000 0.201 69 D C 2.194 178.543 176.300 0.081 0.000 0.980 69 D CA 3.817 57.835 54.000 0.030 0.000 0.842 69 D CB 0.066 40.869 40.800 0.005 0.000 0.948 69 D HN 0.387 8.777 8.370 0.033 0.000 0.472 70 I N -1.007 119.607 120.570 0.074 0.000 2.193 70 I HA -0.321 3.888 4.170 0.065 0.000 0.240 70 I C 1.815 177.977 176.117 0.074 0.000 1.084 70 I CA 1.846 63.189 61.300 0.071 0.000 1.365 70 I CB -0.625 37.412 38.000 0.063 0.000 1.064 70 I HN -0.923 7.199 8.210 0.066 0.128 0.410 71 M N 0.998 120.644 119.600 0.076 0.000 2.144 71 M HA -0.461 4.034 4.480 0.025 0.000 0.260 71 M C 2.002 178.285 176.300 -0.029 0.000 1.067 71 M CA 3.339 58.653 55.300 0.023 0.000 1.095 71 M CB -0.265 32.343 32.600 0.013 0.000 1.365 71 M HN 0.256 8.598 8.290 0.087 0.000 0.406 72 F N -1.200 118.684 119.950 -0.111 0.000 2.134 72 F HA -0.414 4.006 4.527 -0.178 0.000 0.299 72 F C 0.856 176.599 175.800 -0.094 0.000 1.097 72 F CA 3.980 61.907 58.000 -0.122 0.000 1.264 72 F CB -0.158 38.790 39.000 -0.086 0.000 1.001 72 F HN -0.442 7.970 8.300 0.212 0.015 0.479 73 A N 0.216 123.099 122.820 0.105 0.000 1.865 73 A HA -0.349 4.002 4.320 0.052 0.000 0.217 73 A C 1.879 179.435 177.584 -0.047 0.000 1.191 73 A CA 3.192 55.250 52.037 0.035 0.000 0.623 73 A CB -1.008 18.025 19.000 0.054 0.000 0.826 73 A HN -0.583 7.576 8.150 0.158 0.086 0.444 74 I N -4.362 116.181 120.570 -0.044 0.000 2.756 74 I HA -0.136 4.182 4.170 -0.038 -0.171 0.262 74 I C 2.072 178.114 176.117 -0.125 0.000 1.225 74 I CA 3.205 64.472 61.300 -0.055 0.000 1.472 74 I CB -0.176 37.817 38.000 -0.013 0.000 1.094 74 I HN -0.381 7.820 8.210 -0.016 0.000 0.454 75 G N -1.526 107.139 108.800 -0.224 0.000 2.459 75 G HA2 -0.067 3.729 3.960 -0.275 0.000 0.213 75 G HA3 -0.067 3.619 3.960 -0.458 0.000 0.213 75 G C -0.096 174.601 174.900 -0.339 0.000 1.155 75 G CA 1.026 45.926 45.100 -0.332 0.000 0.811 75 G HN -0.598 7.383 8.290 -0.219 0.177 0.534 76 T N 0.220 114.557 114.554 -0.361 0.000 3.273 76 T HA 0.083 4.256 4.350 -0.294 0.000 0.254 76 T C 0.259 174.867 174.700 -0.153 0.000 1.002 76 T CA -1.746 60.178 62.100 -0.293 0.000 0.913 76 T CB -0.435 68.232 68.868 -0.335 0.000 1.056 76 T HN -0.180 7.845 8.240 -0.359 0.000 0.576 77 G N 0.264 108.988 108.800 -0.126 0.000 2.337 77 G HA2 -0.354 3.567 3.960 -0.064 0.000 0.290 77 G HA3 -0.354 3.564 3.960 -0.070 0.000 0.290 77 G C -0.413 174.458 174.900 -0.049 0.000 1.003 77 G CA 0.865 45.920 45.100 -0.075 0.000 0.825 77 G HN -0.367 7.730 8.290 -0.149 0.103 0.509 78 A N -0.492 122.301 122.820 -0.046 0.000 1.832 78 A HA -0.113 4.200 4.320 -0.012 0.000 0.214 78 A C -0.080 177.501 177.584 -0.005 0.000 1.242 78 A CA 1.274 53.302 52.037 -0.014 0.000 0.603 78 A CB 0.938 19.944 19.000 0.010 0.000 0.902 78 A HN 0.311 8.382 8.150 -0.069 0.039 0.455 79 L N -1.362 119.862 121.223 0.001 0.000 2.325 79 L HA 0.441 4.785 4.340 0.007 0.000 0.278 79 L C -1.932 174.941 176.870 0.005 0.000 1.023 79 L CA -3.486 51.359 54.840 0.007 0.000 0.811 79 L CB 1.401 43.470 42.059 0.017 0.000 1.249 79 L HN -0.828 7.288 8.230 -0.001 0.115 0.431 80 P HA 0.142 4.569 4.420 0.012 0.000 0.271 80 P C -0.141 177.172 177.300 0.023 0.000 1.220 80 P CA -0.418 62.691 63.100 0.015 0.000 0.768 80 P CB 0.559 32.269 31.700 0.016 0.000 0.848 81 A N 5.177 128.014 122.820 0.029 0.000 2.024 81 A HA -0.344 3.999 4.320 0.037 0.000 0.220 81 A C 1.688 179.297 177.584 0.041 0.000 1.164 81 A CA 3.001 55.060 52.037 0.038 0.000 0.643 81 A CB -0.394 18.634 19.000 0.046 0.000 0.806 81 A HN 0.375 8.637 8.150 0.027 -0.096 0.451 82 K N -1.534 118.890 120.400 0.040 0.000 1.984 82 K HA -0.387 3.958 4.320 0.042 0.000 0.209 82 K C 2.189 178.805 176.600 0.026 0.000 1.046 82 K CA 3.492 59.801 56.287 0.036 0.000 0.934 82 K CB -0.406 32.113 32.500 0.032 0.000 0.717 82 K HN -0.498 7.871 8.250 0.039 -0.096 0.438 83 E N -0.222 119.991 120.200 0.021 0.000 2.058 83 E HA -0.318 4.040 4.350 0.014 0.000 0.194 83 E C 2.263 178.875 176.600 0.020 0.000 0.997 83 E CA 2.646 59.056 56.400 0.017 0.000 0.801 83 E CB -0.492 29.217 29.700 0.015 0.000 0.746 83 E HN -0.231 8.142 8.360 0.022 0.000 0.450 84 A N -0.723 122.111 122.820 0.024 0.000 1.917 84 A HA -0.320 4.015 4.320 0.025 0.000 0.219 84 A C 2.009 179.610 177.584 0.029 0.000 1.182 84 A CA 3.157 55.211 52.037 0.028 0.000 0.633 84 A CB -0.748 18.272 19.000 0.033 0.000 0.819 84 A HN -0.215 7.950 8.150 0.025 0.000 0.448 85 M N -3.441 116.177 119.600 0.030 0.000 2.296 85 M HA -0.145 4.581 4.480 0.032 -0.227 0.265 85 M C 2.203 178.516 176.300 0.023 0.000 1.064 85 M CA 2.412 57.730 55.300 0.030 0.000 1.109 85 M CB -0.609 32.011 32.600 0.033 0.000 1.396 85 M HN -0.518 7.689 8.290 0.031 0.101 0.430 86 A N -1.388 121.443 122.820 0.019 0.000 1.930 86 A HA -0.185 4.142 4.320 0.012 0.000 0.217 86 A C 1.386 178.978 177.584 0.014 0.000 1.175 86 A CA 2.082 54.127 52.037 0.014 0.000 0.627 86 A CB -0.218 18.788 19.000 0.010 0.000 0.815 86 A HN -0.221 7.788 8.150 0.020 0.153 0.443 87 Q N -5.291 114.518 119.800 0.016 0.000 2.322 87 Q HA -0.064 4.284 4.340 0.013 0.000 0.203 87 Q C -0.556 175.454 176.000 0.018 0.000 0.923 87 Q CA -0.382 55.430 55.803 0.015 0.000 0.949 87 Q CB 0.131 28.878 28.738 0.016 0.000 1.039 87 Q HN -0.525 7.755 8.270 0.018 0.000 0.496 88 D N -5.039 115.373 120.400 0.020 0.000 3.079 88 D HA -0.327 4.327 4.640 0.022 0.000 0.214 88 D C -0.242 176.073 176.300 0.026 0.000 1.145 88 D CA 1.784 55.797 54.000 0.022 0.000 0.958 88 D CB -2.041 38.770 40.800 0.018 0.000 1.117 88 D HN -0.372 7.792 8.370 0.019 0.217 0.416 89 K N -3.614 116.803 120.400 0.028 0.000 2.504 89 K HA -0.233 4.106 4.320 0.031 0.000 0.195 89 K C -1.094 175.531 176.600 0.040 0.000 1.036 89 K CA 0.114 56.420 56.287 0.032 0.000 0.984 89 K CB 0.151 32.670 32.500 0.031 0.000 0.788 89 K HN 0.139 8.337 8.250 0.026 0.067 0.488 90 M N -7.674 111.951 119.600 0.040 0.000 2.605 90 M HA 0.252 4.764 4.480 0.053 0.000 0.281 90 M C -2.525 173.801 176.300 0.043 0.000 1.166 90 M CA 0.031 55.360 55.300 0.048 0.000 0.875 90 M CB 3.612 36.245 32.600 0.056 0.000 1.732 90 M HN -0.911 7.324 8.290 0.035 0.076 0.504 91 E N -0.870 119.357 120.200 0.045 0.000 2.410 91 E HA 0.597 4.968 4.350 0.034 0.000 0.269 91 E C -2.001 174.619 176.600 0.034 0.000 0.937 91 E CA -1.822 54.600 56.400 0.037 0.000 0.793 91 E CB 5.294 35.013 29.700 0.032 0.000 1.314 91 E HN -0.040 8.351 8.360 0.052 0.000 0.447 92 V N -1.389 118.542 119.914 0.028 0.000 3.012 92 V HA 0.682 5.007 4.120 0.012 -0.198 0.307 92 V C -0.920 175.185 176.094 0.018 0.000 1.166 92 V CA -1.958 60.355 62.300 0.021 0.000 0.974 92 V CB 2.996 34.836 31.823 0.029 0.000 1.040 92 V HN 0.308 8.515 8.190 0.028 0.000 0.428 93 D N 2.088 122.492 120.400 0.007 0.000 2.493 93 D HA 0.339 4.983 4.640 0.007 0.000 0.239 93 D C 0.046 176.341 176.300 -0.009 0.000 1.049 93 D CA -1.573 52.427 54.000 0.001 0.000 1.008 93 D CB 3.411 44.208 40.800 -0.005 0.000 1.398 93 D HN 0.553 8.809 8.370 -0.001 0.113 0.513 94 G N 0.349 109.139 108.800 -0.018 0.000 2.662 94 G HA2 -0.328 3.603 3.960 -0.049 0.000 0.236 94 G HA3 -0.328 3.737 3.960 -0.056 -0.139 0.236 94 G C -1.284 173.602 174.900 -0.024 0.000 1.212 94 G CA 0.090 45.167 45.100 -0.039 0.000 0.968 94 G HN -0.078 8.204 8.290 -0.014 0.000 0.576 95 Q N 3.888 123.669 119.800 -0.031 0.000 2.406 95 Q HA 0.312 4.652 4.340 -0.000 0.000 0.242 95 Q C 0.693 176.725 176.000 0.052 0.000 1.036 95 Q CA -2.286 53.514 55.803 -0.005 0.000 0.904 95 Q CB -0.373 28.338 28.738 -0.044 0.000 1.244 95 Q HN -0.189 8.046 8.270 -0.058 0.000 0.478 96 V N 6.644 126.605 119.914 0.077 0.000 2.688 96 V HA -0.453 3.742 4.120 0.125 0.000 0.256 96 V C 1.070 177.322 176.094 0.263 0.000 1.084 96 V CA 3.099 65.480 62.300 0.134 0.000 1.103 96 V CB -0.432 31.453 31.823 0.105 0.000 0.688 96 V HN 0.495 8.718 8.190 0.055 0.000 0.480 97 E N -0.734 119.601 120.200 0.225 0.000 2.112 97 E HA -0.208 4.606 4.350 0.773 0.000 0.190 97 E C 1.940 178.494 176.600 -0.075 0.000 0.979 97 E CA 2.622 59.215 56.400 0.322 0.000 0.814 97 E CB -0.884 28.938 29.700 0.203 0.000 0.762 97 E HN 0.429 8.819 8.360 0.136 0.052 0.460 98 L N -1.007 120.191 121.223 -0.042 0.000 2.127 98 L HA -0.197 4.015 4.340 -0.214 0.000 0.203 98 L C 1.934 178.781 176.870 -0.039 0.000 1.080 98 L CA 2.563 57.358 54.840 -0.075 0.000 0.768 98 L CB 0.465 42.557 42.059 0.054 0.000 0.924 98 L HN -0.664 7.486 8.230 0.031 0.098 0.444 99 I N -2.285 118.335 120.570 0.084 0.000 2.194 99 I HA -0.476 3.745 4.170 0.084 0.000 0.246 99 I C 1.930 178.062 176.117 0.027 0.000 1.093 99 I CA 3.424 64.772 61.300 0.080 0.000 1.355 99 I CB -0.118 37.947 38.000 0.107 0.000 1.046 99 I HN 0.041 8.313 8.210 0.104 0.000 0.413 100 F N -0.489 119.478 119.950 0.028 0.000 2.367 100 F HA -0.039 4.497 4.527 0.016 0.000 0.298 100 F C 0.837 176.653 175.800 0.026 0.000 1.094 100 F CA 1.721 59.734 58.000 0.022 0.000 1.409 100 F CB -0.211 38.804 39.000 0.025 0.000 1.064 100 F HN -0.729 7.668 8.300 0.177 0.010 0.528 101 L N -1.009 119.618 121.223 -0.994 0.000 2.450 101 L HA -0.221 3.620 4.340 -0.832 0.000 0.224 101 L C 0.560 177.261 176.870 -0.282 0.000 1.149 101 L CA 2.040 56.416 54.840 -0.773 0.000 0.816 101 L CB -1.245 40.395 42.059 -0.698 0.000 0.932 101 L HN -0.451 7.064 8.230 -0.954 0.144 0.449 102 L N -3.204 117.900 121.223 -0.198 0.000 2.298 102 L HA -0.164 4.118 4.340 -0.096 0.000 0.209 102 L C 2.138 179.038 176.870 0.050 0.000 1.084 102 L CA 1.643 56.420 54.840 -0.105 0.000 0.816 102 L CB 0.192 42.100 42.059 -0.252 0.000 0.967 102 L HN -0.638 7.390 8.230 -0.210 0.076 0.460 103 E N 0.781 121.020 120.200 0.065 0.000 2.048 103 E HA -0.210 4.182 4.350 0.070 0.000 0.202 103 E C -0.390 176.278 176.600 0.114 0.000 1.021 103 E CA 5.139 61.599 56.400 0.100 0.000 0.825 103 E CB -2.238 27.550 29.700 0.147 0.000 0.756 103 E HN -0.508 7.773 8.360 0.049 0.109 0.454 104 P HA -0.089 4.381 4.420 0.084 0.000 0.234 104 P C -0.142 177.232 177.300 0.123 0.000 1.167 104 P CA 1.404 64.585 63.100 0.135 0.000 0.763 104 P CB -0.285 31.521 31.700 0.175 0.000 0.835 105 F N -2.605 117.333 119.950 -0.020 0.000 2.749 105 F HA 0.163 4.677 4.527 -0.022 0.000 0.300 105 F C 0.536 176.315 175.800 -0.035 0.000 1.103 105 F CA 0.208 58.190 58.000 -0.031 0.000 1.342 105 F CB 1.679 40.650 39.000 -0.048 0.000 1.098 105 F HN -0.341 7.893 8.300 0.278 0.232 0.586 106 I N -0.538 120.086 120.570 0.091 0.000 2.399 106 I HA -0.558 3.635 4.170 0.037 0.000 0.254 106 I C 0.713 176.816 176.117 -0.023 0.000 1.146 106 I CA 3.371 64.687 61.300 0.027 0.000 1.412 106 I CB -0.228 37.777 38.000 0.008 0.000 1.076 106 I HN -0.527 7.570 8.210 0.102 0.174 0.432 107 A N -2.622 120.165 122.820 -0.056 0.000 1.929 107 A HA -0.154 4.126 4.320 -0.067 0.000 0.216 107 A C 1.199 178.720 177.584 -0.106 0.000 1.176 107 A CA 2.221 54.207 52.037 -0.085 0.000 0.628 107 A CB -0.351 18.590 19.000 -0.100 0.000 0.816 107 A HN -0.180 7.901 8.150 -0.054 0.037 0.444 108 S N -2.204 113.401 115.700 -0.159 0.000 2.421 108 S HA 0.077 4.467 4.470 -0.134 0.000 0.224 108 S C -0.664 173.916 174.600 -0.033 0.000 1.035 108 S CA 2.118 60.226 58.200 -0.154 0.000 0.953 108 S CB 1.395 64.381 63.200 -0.356 0.000 0.810 108 S HN -0.513 7.571 8.310 -0.200 0.106 0.497 109 L N -1.415 119.826 121.223 0.030 0.000 2.905 109 L HA 0.124 4.472 4.340 0.012 0.000 0.260 109 L C -1.832 175.077 176.870 0.065 0.000 0.933 109 L CA 0.483 55.358 54.840 0.057 0.000 1.034 109 L CB 1.592 43.713 42.059 0.103 0.000 1.550 109 L HN -0.013 8.130 8.230 0.035 0.108 0.480 110 K N 0.000 120.403 120.400 0.005 0.000 2.780 110 K HA 0.000 4.330 4.320 0.016 0.000 0.191 110 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 110 K CB 0.000 32.455 32.500 -0.076 0.000 1.064 110 K HN 0.000 8.236 8.250 -0.023 0.000 0.543