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 2x8n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVSANELEA ASSRMEMLQR EYSTLRSVQY RSEEGVIVFI LANDRELKFR DATA SEQUENCE PDDLQATYGA TPEQLREIEI SPSGLGVYFE TLEEDVSLIG LLEGRRGSAK DATA SEQUENCE WMAEHPLAS 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 E N 4.710 124.910 120.200 -0.000 0.000 2.452 2 E HA -0.021 4.329 4.350 -0.001 0.000 0.261 2 E C -0.085 176.515 176.600 -0.001 0.000 0.987 2 E CA -0.198 56.202 56.400 -0.001 0.000 0.926 2 E CB 0.408 30.108 29.700 -0.001 0.000 0.934 2 E HN -0.084 8.276 8.360 -0.000 0.000 0.452 3 V N 4.783 124.697 119.914 -0.001 0.000 2.242 3 V HA 0.050 4.170 4.120 -0.001 0.000 0.242 3 V C -0.383 175.710 176.094 -0.001 0.000 1.240 3 V CA 0.006 62.306 62.300 -0.001 0.000 1.211 3 V CB -1.949 29.873 31.823 -0.001 0.000 1.338 3 V HN 0.362 8.551 8.190 -0.001 0.000 0.499 4 S N 5.423 121.122 115.700 -0.002 0.000 2.638 4 S HA 0.618 5.087 4.470 -0.002 0.000 0.274 4 S C -2.140 172.458 174.600 -0.002 0.000 1.157 4 S CA -0.512 57.687 58.200 -0.002 0.000 0.826 4 S CB 3.671 66.870 63.200 -0.002 0.000 1.139 4 S HN -0.211 8.081 8.310 -0.002 0.016 0.474 5 A N 0.810 123.628 122.820 -0.003 0.000 2.513 5 A HA 0.231 4.549 4.320 -0.003 0.000 0.285 5 A C -1.160 176.422 177.584 -0.004 0.000 1.047 5 A CA 0.331 52.366 52.037 -0.003 0.000 0.864 5 A CB 1.545 20.543 19.000 -0.003 0.000 1.373 5 A HN 0.111 8.495 8.150 -0.003 -0.235 0.403 6 N N 4.108 122.805 118.700 -0.004 0.000 1.823 6 N HA -0.398 4.339 4.740 -0.006 0.000 0.214 6 N C 1.327 176.834 175.510 -0.005 0.000 0.706 6 N CA 2.928 55.975 53.050 -0.005 0.000 4.239 6 N CB -1.128 37.356 38.487 -0.005 0.000 0.705 6 N HN 0.489 8.867 8.380 -0.004 0.000 0.239 7 E N 1.386 121.584 120.200 -0.004 0.000 2.267 7 E HA -0.188 4.160 4.350 -0.004 0.000 0.197 7 E C 1.381 177.978 176.600 -0.004 0.000 0.998 7 E CA 2.024 58.422 56.400 -0.004 0.000 0.830 7 E CB -0.682 29.015 29.700 -0.004 0.000 0.751 7 E HN -0.183 8.094 8.360 -0.004 0.081 0.491 8 L N -4.306 116.915 121.223 -0.004 0.000 2.187 8 L HA -0.143 4.195 4.340 -0.003 0.000 0.213 8 L C -0.043 176.825 176.870 -0.004 0.000 1.100 8 L CA 0.743 55.581 54.840 -0.003 0.000 0.765 8 L CB -0.894 41.163 42.059 -0.003 0.000 0.904 8 L HN -0.567 7.626 8.230 -0.004 0.035 0.437 9 E N -5.249 114.948 120.200 -0.005 0.000 2.551 9 E HA -0.627 3.720 4.350 -0.006 0.000 0.251 9 E C 0.165 176.763 176.600 -0.005 0.000 1.210 9 E CA 0.865 57.261 56.400 -0.005 0.000 0.725 9 E CB -2.334 27.362 29.700 -0.005 0.000 1.290 9 E HN -0.273 7.930 8.360 -0.005 0.155 0.413 10 A N 0.937 123.755 122.820 -0.004 0.000 1.841 10 A HA -0.348 3.971 4.320 -0.002 0.000 0.216 10 A C 1.592 179.175 177.584 -0.003 0.000 1.199 10 A CA 2.883 54.919 52.037 -0.003 0.000 0.621 10 A CB -0.344 18.655 19.000 -0.002 0.000 0.835 10 A HN 0.183 8.307 8.150 -0.004 0.023 0.445 11 A N -2.460 120.357 122.820 -0.005 0.000 1.933 11 A HA -0.306 4.011 4.320 -0.005 0.000 0.218 11 A C 2.224 179.803 177.584 -0.008 0.000 1.175 11 A CA 3.078 55.110 52.037 -0.007 0.000 0.628 11 A CB -1.035 17.959 19.000 -0.011 0.000 0.814 11 A HN 0.047 8.194 8.150 -0.006 0.000 0.444 12 S N -1.719 113.976 115.700 -0.009 0.000 2.355 12 S HA -0.293 4.170 4.470 -0.013 0.000 0.222 12 S C 2.113 176.709 174.600 -0.006 0.000 1.031 12 S CA 2.520 60.714 58.200 -0.010 0.000 0.993 12 S CB -0.673 62.521 63.200 -0.011 0.000 0.859 12 S HN -0.323 7.963 8.310 -0.008 0.019 0.453 13 S N 2.720 118.417 115.700 -0.004 0.000 2.382 13 S HA -0.212 4.381 4.470 -0.002 -0.124 0.228 13 S C 2.182 176.784 174.600 0.004 0.000 1.027 13 S CA 3.537 61.736 58.200 -0.001 0.000 0.991 13 S CB -0.321 62.879 63.200 -0.001 0.000 0.823 13 S HN 0.012 8.320 8.310 -0.004 0.000 0.469 14 R N 1.031 121.534 120.500 0.006 0.000 2.082 14 R HA -0.305 4.047 4.340 0.019 0.000 0.234 14 R C 2.188 178.500 176.300 0.020 0.000 1.136 14 R CA 2.302 58.411 56.100 0.015 0.000 0.935 14 R CB -0.618 29.690 30.300 0.013 0.000 0.842 14 R HN -0.137 8.122 8.270 0.002 0.013 0.430 15 M N -1.123 118.482 119.600 0.008 0.000 2.082 15 M HA -0.360 4.124 4.480 0.007 0.000 0.258 15 M C 2.544 178.851 176.300 0.012 0.000 1.069 15 M CA 2.816 58.119 55.300 0.004 0.000 1.102 15 M CB -0.827 31.766 32.600 -0.011 0.000 1.336 15 M HN -0.378 7.912 8.290 0.001 0.000 0.404 16 E N -0.902 119.303 120.200 0.007 0.000 2.051 16 E HA -0.382 3.972 4.350 0.006 0.000 0.192 16 E C 2.669 179.277 176.600 0.014 0.000 0.991 16 E CA 2.945 59.349 56.400 0.007 0.000 0.799 16 E CB -0.074 29.627 29.700 0.001 0.000 0.748 16 E HN -0.611 7.750 8.360 0.003 0.000 0.449 17 M N -1.184 118.425 119.600 0.014 0.000 2.296 17 M HA -0.315 4.166 4.480 0.002 0.000 0.265 17 M C 2.596 178.913 176.300 0.028 0.000 1.064 17 M CA 3.621 58.928 55.300 0.011 0.000 1.109 17 M CB 0.113 32.716 32.600 0.005 0.000 1.396 17 M HN -0.302 7.996 8.290 0.013 0.000 0.430 18 L N -1.713 119.550 121.223 0.067 0.000 2.217 18 L HA -0.347 4.121 4.340 0.214 0.000 0.211 18 L C 2.175 179.135 176.870 0.149 0.000 1.107 18 L CA 2.724 57.660 54.840 0.160 0.000 0.783 18 L CB -0.925 41.224 42.059 0.150 0.000 0.919 18 L HN 0.247 8.373 8.230 0.052 0.135 0.442 19 Q N -1.018 118.827 119.800 0.074 0.000 2.050 19 Q HA -0.351 4.176 4.340 0.068 -0.146 0.202 19 Q C 2.180 178.208 176.000 0.047 0.000 0.980 19 Q CA 3.121 58.958 55.803 0.056 0.000 0.840 19 Q CB 0.012 28.768 28.738 0.030 0.000 0.898 19 Q HN -0.459 7.750 8.270 0.053 0.092 0.424 20 R N -4.464 116.049 120.500 0.023 0.000 2.240 20 R HA -0.123 4.220 4.340 0.006 0.000 0.203 20 R C 1.679 177.959 176.300 -0.032 0.000 1.011 20 R CA 2.096 58.196 56.100 -0.000 0.000 1.007 20 R CB -0.342 29.953 30.300 -0.008 0.000 0.911 20 R HN -0.880 7.403 8.270 0.021 0.000 0.468 21 E N -0.425 119.741 120.200 -0.055 0.000 2.030 21 E HA -0.133 4.102 4.350 -0.192 0.000 0.189 21 E C 0.625 177.050 176.600 -0.293 0.000 0.974 21 E CA 1.774 58.046 56.400 -0.212 0.000 0.807 21 E CB 0.292 29.809 29.700 -0.304 0.000 0.771 21 E HN -0.310 7.901 8.360 -0.006 0.145 0.451 22 Y N -2.937 117.363 120.300 -0.000 0.000 2.483 22 Y HA 0.144 4.698 4.550 0.007 0.000 0.243 22 Y C 0.568 176.473 175.900 0.008 0.000 1.024 22 Y CA 1.401 59.503 58.100 0.004 0.000 1.091 22 Y CB 1.448 39.908 38.460 -0.001 0.000 1.034 22 Y HN -0.438 7.911 8.280 0.115 0.000 0.475 23 S N -5.252 110.567 115.700 0.198 0.000 2.636 23 S HA 0.266 4.848 4.470 0.082 -0.063 0.266 23 S C -1.171 173.478 174.600 0.082 0.000 1.147 23 S CA -0.801 57.464 58.200 0.108 0.000 0.815 23 S CB 2.396 65.655 63.200 0.098 0.000 1.119 23 S HN -0.206 8.257 8.310 0.256 0.000 0.470 24 T N -1.582 113.008 114.554 0.060 0.000 2.925 24 T HA 0.146 4.518 4.350 0.038 0.000 0.285 24 T C -1.345 173.389 174.700 0.056 0.000 1.021 24 T CA -1.382 60.746 62.100 0.047 0.000 1.042 24 T CB 1.831 70.722 68.868 0.038 0.000 1.037 24 T HN 0.088 8.362 8.240 0.058 0.000 0.481 25 L N 3.249 124.505 121.223 0.056 0.000 2.313 25 L HA 0.018 4.419 4.340 0.101 0.000 0.282 25 L C -0.589 176.332 176.870 0.085 0.000 1.092 25 L CA -0.070 54.822 54.840 0.087 0.000 0.831 25 L CB 0.779 42.902 42.059 0.107 0.000 1.159 25 L HN -0.205 8.049 8.230 0.040 0.000 0.442 26 R N 5.179 125.732 120.500 0.087 0.000 2.123 26 R HA 0.239 4.616 4.340 0.063 0.000 0.209 26 R C 0.577 176.925 176.300 0.079 0.000 1.078 26 R CA 0.837 56.980 56.100 0.072 0.000 1.028 26 R CB 1.349 31.684 30.300 0.059 0.000 0.939 26 R HN 0.241 8.569 8.270 0.096 0.000 0.463 27 S N -1.877 113.879 115.700 0.094 0.000 2.596 27 S HA 0.240 4.760 4.470 0.083 0.000 0.270 27 S C -2.577 172.084 174.600 0.102 0.000 1.155 27 S CA -1.174 57.077 58.200 0.085 0.000 0.827 27 S CB 3.989 67.224 63.200 0.058 0.000 1.130 27 S HN -0.443 7.932 8.310 0.108 0.000 0.467 28 V N -0.270 119.687 119.914 0.072 0.000 2.841 28 V HA 0.534 4.823 4.120 -0.008 -0.173 0.310 28 V C -0.567 175.516 176.094 -0.019 0.000 1.090 28 V CA -1.254 61.054 62.300 0.014 0.000 0.930 28 V CB 3.305 35.148 31.823 0.034 0.000 1.014 28 V HN 0.038 8.267 8.190 0.065 0.000 0.425 29 Q N 3.579 123.345 119.800 -0.058 0.000 2.303 29 Q HA 0.367 4.694 4.340 -0.022 0.000 0.267 29 Q C -1.470 174.495 176.000 -0.058 0.000 1.011 29 Q CA -1.522 54.254 55.803 -0.044 0.000 0.740 29 Q CB 2.429 31.145 28.738 -0.037 0.000 1.250 29 Q HN 0.626 8.839 8.270 -0.095 0.000 0.458 30 Y N 8.561 128.771 120.300 -0.149 0.000 2.584 30 Y HA 0.001 4.585 4.550 -0.160 -0.130 0.351 30 Y C -1.040 174.802 175.900 -0.095 0.000 1.030 30 Y CA 0.631 58.643 58.100 -0.146 0.000 1.332 30 Y CB 0.409 38.767 38.460 -0.171 0.000 1.148 30 Y HN 0.633 8.948 8.280 0.059 0.000 0.528 31 R N 9.482 129.659 120.500 -0.538 0.000 2.248 31 R HA 0.073 4.222 4.340 -0.320 0.000 0.337 31 R C 0.152 176.034 176.300 -0.696 0.000 1.106 31 R CA -0.768 55.058 56.100 -0.457 0.000 0.959 31 R CB -0.293 29.854 30.300 -0.254 0.000 1.075 31 R HN 0.210 8.221 8.270 -0.432 0.000 0.480 32 S N 4.500 119.857 115.700 -0.571 0.000 2.419 32 S HA -0.308 3.861 4.470 -0.500 0.000 0.233 32 S C 0.519 174.995 174.600 -0.206 0.000 1.016 32 S CA 2.545 60.525 58.200 -0.368 0.000 0.974 32 S CB 0.047 63.175 63.200 -0.121 0.000 0.786 32 S HN 0.422 8.489 8.310 -0.405 0.000 0.492 33 E N 0.399 120.492 120.200 -0.177 0.000 2.049 33 E HA -0.248 4.051 4.350 -0.084 0.000 0.198 33 E C 0.800 177.334 176.600 -0.109 0.000 1.007 33 E CA 2.381 58.712 56.400 -0.114 0.000 0.809 33 E CB -0.468 29.173 29.700 -0.098 0.000 0.749 33 E HN 0.175 8.394 8.360 -0.195 0.025 0.450 34 E N -4.128 115.988 120.200 -0.141 0.000 2.447 34 E HA -0.028 4.279 4.350 -0.072 0.000 0.195 34 E C 0.470 177.009 176.600 -0.101 0.000 1.028 34 E CA -0.475 55.862 56.400 -0.105 0.000 0.876 34 E CB 0.217 29.858 29.700 -0.099 0.000 0.885 34 E HN 0.028 8.276 8.360 -0.187 0.000 0.500 35 G N -0.578 108.118 108.800 -0.173 0.000 2.221 35 G HA2 -0.338 3.612 3.960 -0.017 0.000 0.265 35 G HA3 -0.338 3.525 3.960 -0.162 0.000 0.265 35 G C -1.132 173.750 174.900 -0.030 0.000 1.041 35 G CA 0.714 45.750 45.100 -0.106 0.000 0.807 35 G HN -0.325 7.655 8.290 -0.250 0.160 0.502 36 V N -7.766 112.059 119.914 -0.147 0.000 3.040 36 V HA 0.474 4.677 4.120 0.139 0.000 0.312 36 V C -1.871 174.221 176.094 -0.004 0.000 1.115 36 V CA -2.991 59.314 62.300 0.008 0.000 0.998 36 V CB 3.170 34.993 31.823 -0.000 0.000 1.042 36 V HN -0.652 7.343 8.190 -0.325 0.000 0.433 37 I N 1.182 121.834 120.570 0.138 0.000 2.297 37 I HA 0.166 4.357 4.170 0.035 0.000 0.291 37 I C -1.065 174.935 176.117 -0.196 0.000 1.033 37 I CA -0.786 60.505 61.300 -0.014 0.000 1.253 37 I CB 0.147 38.119 38.000 -0.047 0.000 1.396 37 I HN 0.223 8.560 8.210 0.212 0.000 0.476 38 V N 8.039 127.830 119.914 -0.204 0.000 2.348 38 V HA 0.309 4.637 4.120 0.041 -0.183 0.270 38 V C -0.298 175.705 176.094 -0.152 0.000 1.037 38 V CA -1.124 61.119 62.300 -0.094 0.000 0.872 38 V CB -0.106 31.693 31.823 -0.040 0.000 1.002 38 V HN 0.361 8.447 8.190 -0.173 0.000 0.464 39 F N 7.760 127.799 119.950 0.150 0.000 2.405 39 F HA 0.222 4.827 4.527 0.130 0.000 0.358 39 F C -0.158 175.701 175.800 0.097 0.000 1.151 39 F CA -0.998 57.080 58.000 0.131 0.000 1.161 39 F CB -0.203 38.881 39.000 0.140 0.000 1.245 39 F HN 0.690 9.219 8.300 0.382 0.000 0.545 40 I N 3.920 124.603 120.570 0.188 0.000 2.379 40 I HA -0.047 4.326 4.170 0.124 -0.128 0.290 40 I C -0.562 175.634 176.117 0.132 0.000 1.063 40 I CA 0.119 61.498 61.300 0.131 0.000 1.351 40 I CB -0.440 37.608 38.000 0.081 0.000 1.410 40 I HN 0.324 8.623 8.210 0.148 0.000 0.505 41 L N 6.229 127.523 121.223 0.118 0.000 2.479 41 L HA 0.200 4.706 4.340 0.103 -0.103 0.249 41 L C 1.404 178.319 176.870 0.075 0.000 1.178 41 L CA -0.873 54.026 54.840 0.099 0.000 0.811 41 L CB 1.063 43.179 42.059 0.095 0.000 1.187 41 L HN 0.306 8.492 8.230 0.115 0.113 0.480 42 A N -0.389 122.470 122.820 0.066 0.000 2.172 42 A HA -0.213 4.136 4.320 0.049 0.000 0.216 42 A C 0.012 177.624 177.584 0.046 0.000 1.154 42 A CA 2.460 54.529 52.037 0.052 0.000 0.701 42 A CB -0.178 18.851 19.000 0.047 0.000 0.789 42 A HN 0.270 8.461 8.150 0.069 0.000 0.465 43 N N -6.081 112.650 118.700 0.052 0.000 2.238 43 N HA 0.023 4.786 4.740 0.037 0.000 0.222 43 N C -0.091 175.446 175.510 0.045 0.000 1.133 43 N CA -0.661 52.416 53.050 0.045 0.000 0.854 43 N CB 0.328 38.843 38.487 0.047 0.000 1.041 43 N HN -0.410 7.951 8.380 0.061 0.055 0.510 44 D N -3.018 117.412 120.400 0.049 0.000 3.079 44 D HA -0.305 4.430 4.640 0.051 -0.063 0.214 44 D C -1.597 174.736 176.300 0.055 0.000 1.145 44 D CA 1.684 55.713 54.000 0.048 0.000 0.958 44 D CB -1.489 39.332 40.800 0.036 0.000 1.117 44 D HN -0.076 8.140 8.370 0.052 0.185 0.416 45 R N 0.011 120.551 120.500 0.067 0.000 2.370 45 R HA -0.112 4.265 4.340 0.062 0.000 0.309 45 R C -0.883 175.476 176.300 0.098 0.000 1.059 45 R CA 0.720 56.865 56.100 0.075 0.000 0.981 45 R CB 0.300 30.649 30.300 0.081 0.000 0.972 45 R HN -0.249 8.004 8.270 0.068 0.058 0.437 46 E N 7.155 127.407 120.200 0.087 0.000 2.001 46 E HA 0.044 4.628 4.350 0.132 -0.155 0.279 46 E C -0.884 175.795 176.600 0.132 0.000 1.045 46 E CA -0.680 55.783 56.400 0.105 0.000 0.833 46 E CB -0.150 29.585 29.700 0.058 0.000 1.077 46 E HN 0.373 8.772 8.360 0.066 0.000 0.397 47 L N 6.711 128.079 121.223 0.241 0.000 2.325 47 L HA 0.027 4.479 4.340 0.186 0.000 0.284 47 L C -1.171 175.937 176.870 0.395 0.000 1.089 47 L CA -0.394 54.646 54.840 0.334 0.000 0.836 47 L CB 0.549 42.895 42.059 0.480 0.000 1.184 47 L HN 0.359 8.757 8.230 0.279 0.000 0.444 48 K N 6.131 126.558 120.400 0.045 0.000 2.347 48 K HA 0.221 4.623 4.320 0.135 0.000 0.262 48 K C -1.214 175.240 176.600 -0.243 0.000 1.052 48 K CA -0.510 55.768 56.287 -0.016 0.000 0.946 48 K CB 0.593 33.046 32.500 -0.079 0.000 1.220 48 K HN 0.350 8.513 8.250 -0.145 0.000 0.450 49 F N 5.693 125.784 119.950 0.235 0.000 2.565 49 F HA 0.311 4.938 4.527 0.166 0.000 0.313 49 F C -1.258 174.672 175.800 0.218 0.000 1.091 49 F CA -1.443 56.695 58.000 0.230 0.000 0.915 49 F CB 4.545 43.718 39.000 0.288 0.000 1.208 49 F HN 0.154 8.742 8.300 0.480 0.000 0.453 50 R N 1.280 121.987 120.500 0.346 0.000 2.615 50 R HA 0.184 4.669 4.340 0.241 0.000 0.270 50 R C -1.060 175.423 176.300 0.306 0.000 1.081 50 R CA -1.284 54.980 56.100 0.274 0.000 1.154 50 R CB -0.290 30.137 30.300 0.211 0.000 1.063 50 R HN 0.302 8.775 8.270 0.339 0.000 0.519 51 P HA -0.118 4.433 4.420 0.219 0.000 0.216 51 P C 0.617 178.069 177.300 0.253 0.000 1.150 51 P CA 2.305 65.532 63.100 0.213 0.000 0.837 51 P CB 0.215 31.984 31.700 0.116 0.000 0.786 52 D N -6.199 114.351 120.400 0.249 0.000 2.348 52 D HA -0.252 4.559 4.640 0.286 0.000 0.216 52 D C -0.356 176.252 176.300 0.513 0.000 0.970 52 D CA 2.591 56.781 54.000 0.317 0.000 0.889 52 D CB -0.943 39.963 40.800 0.178 0.000 0.912 52 D HN 0.383 8.864 8.370 0.213 0.018 0.524 53 D N -1.607 119.033 120.400 0.400 0.000 2.201 53 D HA -0.033 4.844 4.640 0.395 0.000 0.209 53 D C -0.096 176.419 176.300 0.358 0.000 0.961 53 D CA 1.395 55.627 54.000 0.387 0.000 0.861 53 D CB 1.327 42.343 40.800 0.360 0.000 0.997 53 D HN -0.809 7.574 8.370 0.339 0.191 0.486 54 L N -3.220 118.141 121.223 0.229 0.000 2.357 54 L HA 0.092 4.433 4.340 -0.188 -0.114 0.273 54 L C 0.851 177.509 176.870 -0.353 0.000 1.080 54 L CA -1.274 53.526 54.840 -0.068 0.000 0.803 54 L CB 1.028 43.109 42.059 0.037 0.000 1.174 54 L HN -0.840 7.465 8.230 0.289 0.098 0.443 55 Q N 3.930 123.134 119.800 -0.993 0.000 2.050 55 Q HA -0.356 2.807 4.340 -1.961 0.000 0.202 55 Q C 1.801 177.491 176.000 -0.518 0.000 0.980 55 Q CA 3.271 58.252 55.803 -1.371 0.000 0.840 55 Q CB 0.059 27.893 28.738 -1.506 0.000 0.898 55 Q HN 0.166 7.880 8.270 -0.928 0.000 0.424 56 A N -2.799 119.828 122.820 -0.323 0.000 1.986 56 A HA -0.166 4.221 4.320 -0.167 -0.167 0.220 56 A C 0.389 177.994 177.584 0.035 0.000 1.171 56 A CA 2.206 54.168 52.037 -0.126 0.000 0.640 56 A CB -0.108 18.815 19.000 -0.128 0.000 0.811 56 A HN 0.460 8.390 8.150 -0.368 0.000 0.451 57 T N -6.594 108.004 114.554 0.073 0.000 3.275 57 T HA 0.117 4.505 4.350 0.063 0.000 0.298 57 T C -0.986 173.796 174.700 0.137 0.000 0.988 57 T CA -1.346 60.817 62.100 0.105 0.000 0.936 57 T CB 1.125 70.078 68.868 0.142 0.000 1.159 57 T HN -0.683 7.508 8.240 0.020 0.061 0.519 58 Y N 5.593 125.917 120.300 0.040 0.000 2.576 58 Y HA -0.251 4.509 4.550 0.153 -0.119 0.348 58 Y C 0.572 176.526 175.900 0.090 0.000 1.212 58 Y CA 1.420 59.599 58.100 0.132 0.000 1.683 58 Y CB -1.912 36.729 38.460 0.302 0.000 1.484 58 Y HN -0.763 7.644 8.280 0.211 0.000 0.477 59 G N 6.106 114.841 108.800 -0.107 0.000 2.134 59 G HA2 -0.317 3.566 3.960 -0.129 0.000 0.209 59 G HA3 -0.317 3.554 3.960 -0.149 0.000 0.209 59 G C -1.348 173.515 174.900 -0.063 0.000 0.993 59 G CA -0.433 44.595 45.100 -0.120 0.000 0.669 59 G HN -0.309 7.938 8.290 -0.072 0.000 0.519 60 A N 0.705 123.492 122.820 -0.055 0.000 2.316 60 A HA 0.275 4.552 4.320 -0.070 0.000 0.284 60 A C -0.900 176.602 177.584 -0.136 0.000 1.115 60 A CA -0.558 51.427 52.037 -0.086 0.000 0.812 60 A CB 1.415 20.360 19.000 -0.091 0.000 1.064 60 A HN -0.459 7.575 8.150 -0.035 0.096 0.489 61 T N -1.247 113.222 114.554 -0.142 0.000 2.913 61 T HA 0.099 4.375 4.350 -0.123 0.000 0.297 61 T C -0.205 174.341 174.700 -0.257 0.000 1.029 61 T CA -2.720 59.289 62.100 -0.151 0.000 1.104 61 T CB 0.012 68.817 68.868 -0.104 0.000 0.964 61 T HN -0.224 7.942 8.240 -0.122 0.000 0.532 62 P HA -0.201 3.687 4.420 -0.887 0.000 0.216 62 P C 0.633 177.771 177.300 -0.271 0.000 1.150 62 P CA 2.220 65.100 63.100 -0.367 0.000 0.843 62 P CB -0.048 31.652 31.700 0.001 0.000 0.787 63 E N -3.111 116.993 120.200 -0.159 0.000 2.110 63 E HA -0.277 4.018 4.350 -0.090 0.000 0.193 63 E C 1.762 178.264 176.600 -0.162 0.000 0.988 63 E CA 2.867 59.195 56.400 -0.120 0.000 0.804 63 E CB -1.531 28.122 29.700 -0.079 0.000 0.745 63 E HN 0.526 8.785 8.360 -0.132 0.022 0.458 64 Q N -2.059 117.621 119.800 -0.201 0.000 2.291 64 Q HA -0.186 4.054 4.340 -0.166 0.000 0.205 64 Q C 0.687 176.478 176.000 -0.348 0.000 0.970 64 Q CA 1.843 57.513 55.803 -0.222 0.000 0.876 64 Q CB 0.202 28.822 28.738 -0.196 0.000 0.935 64 Q HN -0.570 7.582 8.270 -0.197 0.000 0.455 65 L N -5.946 115.003 121.223 -0.456 0.000 2.653 65 L HA 0.062 3.901 4.340 -0.835 0.000 0.231 65 L C 0.054 176.705 176.870 -0.365 0.000 1.153 65 L CA -0.437 54.027 54.840 -0.626 0.000 0.933 65 L CB -0.989 40.527 42.059 -0.905 0.000 1.175 65 L HN -0.889 6.920 8.230 -0.426 0.165 0.473 66 R N -1.333 119.030 120.500 -0.229 0.000 2.123 66 R HA -0.073 4.225 4.340 -0.071 0.000 0.209 66 R C 0.640 176.879 176.300 -0.101 0.000 1.078 66 R CA 1.487 57.521 56.100 -0.110 0.000 1.028 66 R CB 1.011 31.273 30.300 -0.062 0.000 0.939 66 R HN -0.546 7.389 8.270 -0.236 0.193 0.463 67 E N 1.079 121.209 120.200 -0.117 0.000 1.893 67 E HA 0.083 4.408 4.350 -0.041 0.000 0.269 67 E C -1.399 175.154 176.600 -0.078 0.000 1.129 67 E CA -0.550 55.806 56.400 -0.073 0.000 0.904 67 E CB -0.811 28.855 29.700 -0.056 0.000 1.077 67 E HN -0.612 7.662 8.360 -0.143 0.000 0.407 68 I N 2.787 123.343 120.570 -0.023 0.000 2.730 68 I HA 0.140 4.388 4.170 0.130 0.000 0.298 68 I C -1.071 175.131 176.117 0.142 0.000 1.089 68 I CA -1.140 60.209 61.300 0.081 0.000 1.041 68 I CB 3.543 41.573 38.000 0.050 0.000 1.235 68 I HN -0.257 7.946 8.210 -0.011 0.000 0.423 69 E N 5.639 125.966 120.200 0.213 0.000 2.359 69 E HA 0.284 4.718 4.350 0.139 0.000 0.266 69 E C -1.788 174.931 176.600 0.198 0.000 0.920 69 E CA -2.620 53.889 56.400 0.182 0.000 0.788 69 E CB 3.514 33.328 29.700 0.191 0.000 1.279 69 E HN -0.080 8.450 8.360 0.284 0.000 0.438 70 I N 0.826 121.484 120.570 0.147 0.000 2.823 70 I HA -0.025 4.224 4.170 0.132 0.000 0.290 70 I C 0.667 176.851 176.117 0.111 0.000 1.091 70 I CA -1.468 59.904 61.300 0.120 0.000 1.365 70 I CB -0.263 37.788 38.000 0.085 0.000 1.427 70 I HN 0.212 8.495 8.210 0.122 0.000 0.583 71 S N 3.607 119.350 115.700 0.071 0.000 2.566 71 S HA -0.003 4.531 4.470 0.106 0.000 0.280 71 S C 0.370 174.952 174.600 -0.029 0.000 1.343 71 S CA -0.389 57.832 58.200 0.035 0.000 1.036 71 S CB -0.132 63.059 63.200 -0.014 0.000 0.866 71 S HN -0.205 8.036 8.310 0.054 0.102 0.526 72 P HA 0.046 4.396 4.420 -0.117 0.000 0.226 72 P C -0.094 177.158 177.300 -0.079 0.000 1.153 72 P CA 1.814 64.835 63.100 -0.133 0.000 0.777 72 P CB 0.007 31.573 31.700 -0.224 0.000 0.794 73 S N -2.928 112.733 115.700 -0.064 0.000 2.524 73 S HA 0.075 4.519 4.470 -0.043 0.000 0.216 73 S C 0.406 174.990 174.600 -0.026 0.000 0.987 73 S CA 0.561 58.734 58.200 -0.044 0.000 0.909 73 S CB 0.157 63.328 63.200 -0.047 0.000 0.781 73 S HN -0.111 8.113 8.310 -0.068 0.046 0.521 74 G N -0.444 108.345 108.800 -0.019 0.000 2.184 74 G HA2 -0.369 3.591 3.960 0.001 0.000 0.264 74 G HA3 -0.369 3.595 3.960 0.008 0.000 0.264 74 G C 0.244 175.145 174.900 0.002 0.000 0.975 74 G CA 1.187 46.286 45.100 -0.001 0.000 0.642 74 G HN -0.368 7.716 8.290 -0.025 0.190 0.536 75 L N -0.066 121.148 121.223 -0.015 0.000 1.971 75 L HA -0.130 4.206 4.340 -0.006 0.000 0.208 75 L C 1.294 178.140 176.870 -0.040 0.000 1.083 75 L CA 2.303 57.128 54.840 -0.026 0.000 0.753 75 L CB 0.240 42.270 42.059 -0.048 0.000 0.893 75 L HN -0.587 7.533 8.230 -0.025 0.095 0.436 76 G N -4.832 103.925 108.800 -0.072 0.000 3.182 76 G HA2 0.203 4.281 3.960 -0.182 0.000 0.167 76 G HA3 0.203 4.091 3.960 -0.121 0.000 0.167 76 G C -1.734 173.143 174.900 -0.039 0.000 1.537 76 G CA -1.411 43.622 45.100 -0.111 0.000 1.046 76 G HN -0.695 7.552 8.290 -0.072 0.000 0.580 77 V N -0.155 119.710 119.914 -0.081 0.000 3.001 77 V HA 0.308 4.518 4.120 0.066 -0.050 0.314 77 V C -2.519 173.519 176.094 -0.093 0.000 1.099 77 V CA -1.878 60.403 62.300 -0.032 0.000 0.989 77 V CB 4.050 35.885 31.823 0.020 0.000 1.040 77 V HN -0.172 7.910 8.190 -0.179 0.000 0.434 78 Y N 6.614 126.830 120.300 -0.140 0.000 2.402 78 Y HA 0.459 5.022 4.550 -0.232 -0.152 0.325 78 Y C -1.770 174.148 175.900 0.029 0.000 1.009 78 Y CA -2.046 55.978 58.100 -0.127 0.000 1.278 78 Y CB 2.613 41.041 38.460 -0.054 0.000 1.105 78 Y HN 0.490 8.685 8.280 0.138 0.167 0.476 79 F N 6.750 126.491 119.950 -0.347 0.000 2.494 79 F HA 0.124 4.545 4.527 -0.176 0.000 0.351 79 F C 0.143 175.622 175.800 -0.534 0.000 1.205 79 F CA -2.688 55.123 58.000 -0.314 0.000 1.125 79 F CB -2.197 36.674 39.000 -0.215 0.000 1.268 79 F HN 0.487 8.387 8.300 -0.666 0.000 0.593 80 E N 6.807 126.887 120.200 -0.200 0.000 2.150 80 E HA -0.307 3.779 4.350 -0.439 0.000 0.193 80 E C 0.688 177.242 176.600 -0.077 0.000 0.985 80 E CA 2.552 58.862 56.400 -0.150 0.000 0.814 80 E CB -0.046 29.741 29.700 0.146 0.000 0.752 80 E HN 0.148 8.508 8.360 -0.000 0.000 0.466 81 T N -0.914 113.607 114.554 -0.054 0.000 2.720 81 T HA -0.262 4.070 4.350 -0.030 0.000 0.268 81 T C 1.056 175.721 174.700 -0.059 0.000 1.037 81 T CA 3.250 65.320 62.100 -0.049 0.000 1.144 81 T CB 0.054 68.881 68.868 -0.069 0.000 0.864 81 T HN 0.077 8.278 8.240 -0.038 0.016 0.444 82 L N -3.612 117.565 121.223 -0.077 0.000 2.529 82 L HA 0.082 4.392 4.340 -0.049 0.000 0.223 82 L C -0.196 176.613 176.870 -0.102 0.000 1.113 82 L CA 0.051 54.852 54.840 -0.066 0.000 0.861 82 L CB 0.418 42.467 42.059 -0.016 0.000 1.012 82 L HN -0.721 7.338 8.230 -0.079 0.124 0.461 83 E N -5.975 114.112 120.200 -0.189 0.000 2.722 83 E HA -0.395 3.792 4.350 -0.271 0.000 0.265 83 E C -1.436 175.026 176.600 -0.230 0.000 1.081 83 E CA 1.394 57.686 56.400 -0.180 0.000 0.781 83 E CB -1.932 27.777 29.700 0.015 0.000 1.372 83 E HN -0.301 7.735 8.360 -0.212 0.197 0.423 84 E N -2.851 117.108 120.200 -0.402 0.000 2.263 84 E HA 0.201 4.467 4.350 -0.141 0.000 0.264 84 E C -2.348 174.020 176.600 -0.386 0.000 0.923 84 E CA -1.638 54.601 56.400 -0.268 0.000 0.802 84 E CB 2.707 32.306 29.700 -0.169 0.000 1.228 84 E HN -0.569 7.483 8.360 -0.471 0.025 0.417 85 D N -0.064 120.206 120.400 -0.216 0.000 2.649 85 D HA 0.268 4.917 4.640 -0.246 -0.156 0.249 85 D C -0.758 175.356 176.300 -0.310 0.000 1.112 85 D CA -1.227 52.662 54.000 -0.186 0.000 0.850 85 D CB 2.525 43.345 40.800 0.034 0.000 1.399 85 D HN 0.114 8.378 8.370 -0.176 0.000 0.503 86 V N 6.275 125.940 119.914 -0.416 0.000 2.304 86 V HA 0.192 4.080 4.120 -0.386 0.000 0.269 86 V C -0.345 175.517 176.094 -0.386 0.000 1.036 86 V CA -1.355 60.694 62.300 -0.419 0.000 0.840 86 V CB -0.028 31.528 31.823 -0.445 0.000 1.036 86 V HN -0.119 7.778 8.190 -0.489 0.000 0.466 87 S N 7.709 123.214 115.700 -0.325 0.000 2.498 87 S HA 0.017 4.354 4.470 -0.221 0.000 0.281 87 S C 1.019 175.413 174.600 -0.343 0.000 1.265 87 S CA -0.022 58.014 58.200 -0.272 0.000 1.071 87 S CB 0.210 63.282 63.200 -0.213 0.000 0.894 87 S HN 0.388 8.513 8.310 -0.309 0.000 0.491 88 L N 6.810 127.852 121.223 -0.301 0.000 2.017 88 L HA -0.268 3.814 4.340 -0.430 0.000 0.208 88 L C 1.215 177.902 176.870 -0.306 0.000 1.073 88 L CA 3.722 58.373 54.840 -0.315 0.000 0.745 88 L CB -0.025 41.918 42.059 -0.194 0.000 0.894 88 L HN 0.627 8.716 8.230 -0.235 0.000 0.432 89 I N -3.706 116.703 120.570 -0.268 0.000 2.286 89 I HA -0.457 3.456 4.170 -0.428 0.000 0.248 89 I C 1.881 177.832 176.117 -0.277 0.000 1.115 89 I CA 2.412 63.528 61.300 -0.307 0.000 1.392 89 I CB -1.204 36.664 38.000 -0.219 0.000 1.065 89 I HN -0.277 7.800 8.210 -0.221 0.000 0.418 90 G N -0.415 108.234 108.800 -0.251 0.000 2.440 90 G HA2 -0.385 3.518 3.960 -0.248 0.000 0.218 90 G HA3 -0.385 3.585 3.960 -0.182 -0.119 0.218 90 G C 1.253 175.980 174.900 -0.287 0.000 1.154 90 G CA 1.903 46.859 45.100 -0.239 0.000 0.767 90 G HN -0.165 7.978 8.290 -0.244 0.000 0.552 91 L N 0.379 121.354 121.223 -0.413 0.000 2.042 91 L HA -0.458 3.429 4.340 -0.755 0.000 0.210 91 L C 2.234 178.993 176.870 -0.185 0.000 1.076 91 L CA 2.466 56.977 54.840 -0.549 0.000 0.749 91 L CB -0.212 41.407 42.059 -0.733 0.000 0.893 91 L HN -0.554 7.329 8.230 -0.428 0.090 0.432 92 L N -3.295 117.819 121.223 -0.181 0.000 2.141 92 L HA -0.325 4.006 4.340 -0.015 0.000 0.209 92 L C 1.907 178.727 176.870 -0.084 0.000 1.094 92 L CA 2.399 57.164 54.840 -0.125 0.000 0.763 92 L CB -0.251 41.615 42.059 -0.323 0.000 0.908 92 L HN -0.579 7.396 8.230 -0.265 0.096 0.437 93 E N -2.965 117.167 120.200 -0.114 0.000 2.442 93 E HA -0.029 4.297 4.350 -0.039 0.000 0.195 93 E C 0.936 177.523 176.600 -0.022 0.000 1.030 93 E CA 0.280 56.642 56.400 -0.063 0.000 0.869 93 E CB 0.557 30.208 29.700 -0.082 0.000 0.857 93 E HN -0.320 7.814 8.360 -0.168 0.125 0.505 94 G N -0.706 108.082 108.800 -0.020 0.000 2.195 94 G HA2 -0.444 3.550 3.960 0.057 0.000 0.246 94 G HA3 -0.444 3.571 3.960 0.092 0.000 0.246 94 G C -0.556 174.335 174.900 -0.015 0.000 0.984 94 G CA -0.123 44.995 45.100 0.029 0.000 0.633 94 G HN -0.123 7.953 8.290 -0.055 0.181 0.525 95 R N 2.413 122.872 120.500 -0.067 0.000 2.853 95 R HA -0.059 4.273 4.340 -0.014 0.000 0.238 95 R C 0.138 176.346 176.300 -0.152 0.000 1.538 95 R CA -1.145 54.912 56.100 -0.072 0.000 1.166 95 R CB -0.811 29.443 30.300 -0.077 0.000 1.201 95 R HN -0.186 7.944 8.270 -0.082 0.091 0.606 96 R N 0.586 121.013 120.500 -0.121 0.000 2.307 96 R HA -0.098 4.017 4.340 -0.375 0.000 0.199 96 R C -0.781 175.327 176.300 -0.320 0.000 1.000 96 R CA 0.604 56.567 56.100 -0.228 0.000 1.023 96 R CB 0.246 30.502 30.300 -0.074 0.000 0.908 96 R HN -0.390 7.839 8.270 -0.019 0.030 0.473 97 G N -2.794 105.884 108.800 -0.204 0.000 2.619 97 G HA2 0.083 3.740 3.960 -0.505 0.000 0.305 97 G HA3 0.083 3.800 3.960 -0.405 0.000 0.305 97 G C -2.283 172.589 174.900 -0.047 0.000 1.330 97 G CA -1.436 43.488 45.100 -0.294 0.000 0.789 97 G HN -1.024 7.173 8.290 -0.053 0.061 0.487 98 S N -0.779 114.918 115.700 -0.005 0.000 2.576 98 S HA -0.031 4.444 4.470 0.008 0.000 0.272 98 S C 1.555 176.237 174.600 0.137 0.000 1.352 98 S CA -0.764 57.471 58.200 0.059 0.000 1.021 98 S CB 1.251 64.489 63.200 0.062 0.000 0.887 98 S HN -0.025 8.361 8.310 -0.088 -0.129 0.542 99 A N 5.202 128.071 122.820 0.080 0.000 1.940 99 A HA -0.236 4.126 4.320 0.070 0.000 0.219 99 A C 1.810 179.443 177.584 0.082 0.000 1.176 99 A CA 3.135 55.214 52.037 0.069 0.000 0.631 99 A CB -0.286 18.735 19.000 0.036 0.000 0.814 99 A HN 0.660 8.840 8.150 0.049 0.000 0.446 100 K N -2.533 117.925 120.400 0.096 0.000 2.097 100 K HA -0.251 4.099 4.320 0.050 0.000 0.205 100 K C 1.484 178.176 176.600 0.153 0.000 1.050 100 K CA 2.590 58.934 56.287 0.095 0.000 0.938 100 K CB -0.407 32.148 32.500 0.093 0.000 0.718 100 K HN -0.609 7.696 8.250 0.091 0.000 0.442 101 W N 1.184 122.512 121.300 0.047 0.000 2.381 101 W HA -0.209 4.626 4.660 0.292 0.000 0.301 101 W C 1.790 178.343 176.519 0.057 0.000 1.205 101 W CA 3.274 60.671 57.345 0.086 0.000 1.285 101 W CB 0.104 29.530 29.460 -0.056 0.000 1.133 101 W HN -0.128 8.150 8.180 0.316 0.091 0.521 102 M N -3.452 116.239 119.600 0.152 0.000 2.319 102 M HA -0.297 4.052 4.480 -0.218 0.000 0.265 102 M C 1.750 177.980 176.300 -0.117 0.000 1.068 102 M CA 3.522 58.813 55.300 -0.015 0.000 1.118 102 M CB 0.164 32.844 32.600 0.134 0.000 1.395 102 M HN -0.041 8.416 8.290 0.279 0.000 0.435 103 A N -1.715 121.061 122.820 -0.073 0.000 1.911 103 A HA -0.082 4.192 4.320 -0.078 0.000 0.212 103 A C 1.416 178.910 177.584 -0.150 0.000 1.189 103 A CA 2.207 54.192 52.037 -0.085 0.000 0.639 103 A CB -0.386 18.589 19.000 -0.043 0.000 0.839 103 A HN -0.409 7.696 8.150 -0.019 0.034 0.449 104 E N -3.756 116.326 120.200 -0.197 0.000 2.415 104 E HA -0.045 4.151 4.350 -0.257 0.000 0.197 104 E C 0.205 176.445 176.600 -0.600 0.000 1.007 104 E CA 0.612 56.816 56.400 -0.327 0.000 0.890 104 E CB 1.219 30.744 29.700 -0.291 0.000 0.891 104 E HN -0.341 7.934 8.360 -0.142 0.000 0.496 105 H N -1.345 117.439 119.070 -0.476 0.000 2.348 105 H HA 0.458 4.769 4.556 -0.409 0.000 0.232 105 H C -2.406 172.497 175.328 -0.709 0.000 1.419 105 H CA -3.068 52.579 56.048 -0.669 0.000 1.416 105 H CB 0.352 29.418 29.762 -1.160 0.000 1.510 105 H HN -0.331 7.704 8.280 -0.408 0.000 0.507 106 P HA 0.008 4.410 4.420 -0.243 -0.128 0.276 106 P C -0.264 176.937 177.300 -0.165 0.000 1.235 106 P CA -0.424 62.542 63.100 -0.224 0.000 0.772 106 P CB 0.554 32.175 31.700 -0.131 0.000 0.871 107 L N 2.861 124.011 121.223 -0.122 0.000 2.426 107 L HA 0.053 4.410 4.340 0.028 0.000 0.271 107 L C 1.029 177.916 176.870 0.029 0.000 1.169 107 L CA -0.303 54.536 54.840 -0.002 0.000 0.836 107 L CB 1.194 43.292 42.059 0.065 0.000 1.112 107 L HN 0.010 8.163 8.230 -0.129 0.000 0.465 108 A N 6.037 128.896 122.820 0.064 0.000 2.898 108 A HA -0.028 4.312 4.320 0.033 0.000 0.288 108 A C -0.570 177.044 177.584 0.049 0.000 1.771 108 A CA 1.016 53.084 52.037 0.051 0.000 1.383 108 A CB -1.011 18.025 19.000 0.061 0.000 1.028 108 A HN 0.270 8.480 8.150 0.099 0.000 0.595 109 S N 0.000 115.721 115.700 0.035 0.000 2.498 109 S HA 0.000 4.491 4.470 0.035 0.000 0.327 109 S CA 0.000 58.221 58.200 0.036 0.000 1.107 109 S CB 0.000 63.231 63.200 0.051 0.000 0.593 109 S HN 0.000 8.313 8.310 0.024 0.011 0.517