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 2jns_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGESE EEDKCKPMSY EEKRQLSLDI NKLPGEKLGR VVHIIQSREP DATA SEQUENCE SLKNSNPDEI EIDFETLKPS TLRELERYVT SCLRKKRKPQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 0.100 115.800 115.700 0.001 0.000 2.419 2 S HA -0.030 4.441 4.470 0.001 0.000 0.235 2 S C -0.019 174.581 174.600 0.001 0.000 1.019 2 S CA 1.008 59.208 58.200 0.001 0.000 0.982 2 S CB 0.304 63.504 63.200 0.001 0.000 0.789 2 S HN -0.043 8.268 8.310 0.001 0.000 0.490 3 S N -0.822 114.878 115.700 0.001 0.000 2.667 3 S HA 0.421 4.891 4.470 0.001 0.000 0.292 3 S C -1.314 173.286 174.600 0.001 0.000 1.126 3 S CA -0.882 57.318 58.200 0.001 0.000 0.881 3 S CB 3.288 66.489 63.200 0.001 0.000 1.132 3 S HN -0.248 8.029 8.310 0.001 0.033 0.492 4 G N 0.139 108.939 108.800 0.001 0.000 2.466 4 G HA2 0.479 4.439 3.960 0.001 0.000 0.291 4 G HA3 0.479 4.439 3.960 0.001 0.000 0.291 4 G C -2.339 172.562 174.900 0.001 0.000 1.460 4 G CA -0.171 44.929 45.100 0.001 0.000 0.791 4 G HN 0.274 8.564 8.290 0.001 0.000 0.505 5 S N -1.031 114.669 115.700 0.001 0.000 2.587 5 S HA 0.599 5.069 4.470 0.001 0.000 0.269 5 S C -0.948 173.653 174.600 0.001 0.000 1.154 5 S CA -0.232 57.968 58.200 0.001 0.000 0.824 5 S CB 1.947 65.148 63.200 0.001 0.000 1.118 5 S HN 0.411 8.722 8.310 0.001 0.000 0.462 6 S N 0.621 116.321 115.700 0.001 0.000 2.851 6 S HA 0.241 4.712 4.470 0.001 0.000 0.313 6 S C -0.604 173.997 174.600 0.001 0.000 1.163 6 S CA -0.052 58.149 58.200 0.001 0.000 0.850 6 S CB 1.127 64.328 63.200 0.001 0.000 1.245 6 S HN 0.093 8.403 8.310 0.001 0.000 0.558 7 G N -0.023 108.778 108.800 0.001 0.000 2.234 7 G HA2 -0.293 3.667 3.960 0.001 0.000 0.153 7 G HA3 -0.293 3.667 3.960 0.001 0.000 0.153 7 G C -0.987 173.914 174.900 0.001 0.000 1.013 7 G CA -0.256 44.845 45.100 0.001 0.000 0.712 7 G HN 0.337 8.628 8.290 0.002 0.000 0.491 8 E N 0.643 120.844 120.200 0.002 0.000 2.290 8 E HA -0.008 4.343 4.350 0.002 0.000 0.277 8 E C 0.422 177.023 176.600 0.002 0.000 1.035 8 E CA -0.558 55.843 56.400 0.002 0.000 0.873 8 E CB 0.539 30.240 29.700 0.002 0.000 1.029 8 E HN -0.304 8.057 8.360 0.002 0.000 0.419 9 S N 5.369 121.070 115.700 0.002 0.000 2.547 9 S HA -0.247 4.311 4.470 0.002 -0.087 0.235 9 S C 1.526 176.127 174.600 0.002 0.000 0.980 9 S CA 1.546 59.747 58.200 0.002 0.000 0.941 9 S CB 0.238 63.439 63.200 0.002 0.000 0.763 9 S HN 0.629 8.940 8.310 0.002 0.000 0.532 10 E N 0.088 120.290 120.200 0.002 0.000 2.051 10 E HA -0.295 4.057 4.350 0.003 0.000 0.192 10 E C 2.212 178.813 176.600 0.003 0.000 0.991 10 E CA 3.061 59.463 56.400 0.003 0.000 0.799 10 E CB -0.276 29.426 29.700 0.003 0.000 0.748 10 E HN 0.215 8.508 8.360 0.002 0.068 0.449 11 E N -1.160 119.042 120.200 0.003 0.000 2.153 11 E HA -0.242 4.109 4.350 0.003 0.000 0.194 11 E C 2.298 178.900 176.600 0.003 0.000 0.988 11 E CA 2.551 58.953 56.400 0.003 0.000 0.811 11 E CB -0.056 29.645 29.700 0.003 0.000 0.746 11 E HN -0.250 8.111 8.360 0.003 0.000 0.466 12 E N -4.656 115.545 120.200 0.003 0.000 2.481 12 E HA -0.092 4.260 4.350 0.003 0.000 0.195 12 E C 0.714 177.316 176.600 0.003 0.000 1.047 12 E CA 0.631 57.033 56.400 0.003 0.000 0.867 12 E CB 0.055 29.757 29.700 0.002 0.000 0.858 12 E HN 0.040 8.401 8.360 0.003 0.000 0.513 13 D N -1.211 119.191 120.400 0.003 0.000 2.620 13 D HA 0.226 4.868 4.640 0.003 0.000 0.260 13 D C 0.216 176.518 176.300 0.003 0.000 1.367 13 D CA -0.565 53.437 54.000 0.003 0.000 0.805 13 D CB 0.864 41.665 40.800 0.002 0.000 1.096 13 D HN -0.593 7.729 8.370 0.003 0.050 0.488 14 K N -0.832 119.571 120.400 0.004 0.000 2.077 14 K HA -0.314 4.009 4.320 0.004 0.000 0.213 14 K C -0.692 175.911 176.600 0.005 0.000 1.051 14 K CA 2.555 58.845 56.287 0.004 0.000 0.929 14 K CB 0.233 32.736 32.500 0.005 0.000 0.715 14 K HN -0.200 8.052 8.250 0.004 0.000 0.451 15 C N -5.310 113.993 119.300 0.005 0.000 3.073 15 C HA 0.163 4.625 4.460 0.004 0.000 0.412 15 C C -1.135 173.858 174.990 0.005 0.000 1.040 15 C CA -2.116 56.904 59.018 0.005 0.000 1.254 15 C CB 0.998 28.742 27.740 0.006 0.000 1.642 15 C HN -0.554 7.678 8.230 0.005 0.000 0.530 16 K N 6.350 126.752 120.400 0.003 0.000 2.219 16 K HA 0.200 4.523 4.320 0.004 0.000 0.258 16 K C -0.964 175.638 176.600 0.004 0.000 1.008 16 K CA -1.231 55.058 56.287 0.003 0.000 0.928 16 K CB -0.146 32.354 32.500 0.001 0.000 0.983 16 K HN 0.161 8.412 8.250 0.002 0.000 0.484 17 P HA -0.022 4.405 4.420 0.012 0.000 0.273 17 P C -1.547 175.757 177.300 0.006 0.000 1.250 17 P CA -0.132 62.974 63.100 0.010 0.000 0.793 17 P CB 0.548 32.257 31.700 0.014 0.000 1.011 18 M N -0.192 119.414 119.600 0.009 0.000 2.197 18 M HA 0.250 4.723 4.480 -0.013 0.000 0.301 18 M C -0.621 175.688 176.300 0.015 0.000 0.987 18 M CA -1.583 53.716 55.300 -0.003 0.000 0.921 18 M CB 1.576 34.166 32.600 -0.016 0.000 1.569 18 M HN -0.092 8.209 8.290 0.018 0.000 0.431 19 S N 3.512 119.220 115.700 0.013 0.000 2.624 19 S HA 0.059 4.571 4.470 0.069 0.000 0.263 19 S C 0.802 175.440 174.600 0.064 0.000 1.287 19 S CA -0.369 57.861 58.200 0.049 0.000 0.990 19 S CB 1.268 64.493 63.200 0.042 0.000 0.950 19 S HN 0.208 8.515 8.310 -0.004 0.000 0.561 20 Y N 2.906 123.208 120.300 0.004 0.000 2.224 20 Y HA -0.403 4.162 4.550 0.027 0.000 0.289 20 Y C 1.137 177.035 175.900 -0.004 0.000 1.146 20 Y CA 4.169 62.277 58.100 0.014 0.000 1.182 20 Y CB -0.135 38.340 38.460 0.024 0.000 0.983 20 Y HN 0.641 9.066 8.280 0.241 0.000 0.524 21 E N -2.729 117.418 120.200 -0.087 0.000 2.153 21 E HA -0.308 3.869 4.350 -0.287 0.000 0.194 21 E C 2.678 179.163 176.600 -0.191 0.000 0.988 21 E CA 3.880 60.182 56.400 -0.163 0.000 0.811 21 E CB -1.143 28.548 29.700 -0.015 0.000 0.746 21 E HN 0.534 8.958 8.360 0.111 0.003 0.466 22 E N -0.787 119.326 120.200 -0.145 0.000 2.028 22 E HA -0.289 3.983 4.350 -0.131 0.000 0.191 22 E C 2.345 178.794 176.600 -0.252 0.000 0.988 22 E CA 3.081 59.391 56.400 -0.151 0.000 0.799 22 E CB -0.618 29.022 29.700 -0.100 0.000 0.755 22 E HN -0.652 7.523 8.360 -0.093 0.129 0.447 23 K N -0.400 119.821 120.400 -0.297 0.000 2.074 23 K HA -0.366 3.595 4.320 -0.600 0.000 0.209 23 K C 2.968 179.193 176.600 -0.625 0.000 1.048 23 K CA 3.388 59.375 56.287 -0.500 0.000 0.926 23 K CB -0.187 32.145 32.500 -0.280 0.000 0.713 23 K HN -0.270 7.856 8.250 -0.207 0.000 0.444 24 R N -2.010 118.206 120.500 -0.474 0.000 2.066 24 R HA -0.240 3.952 4.340 -0.246 0.000 0.232 24 R C 2.474 178.621 176.300 -0.255 0.000 1.131 24 R CA 1.956 57.839 56.100 -0.362 0.000 0.955 24 R CB -0.798 29.220 30.300 -0.469 0.000 0.851 24 R HN 0.033 7.997 8.270 -0.510 0.000 0.432 25 Q N -0.007 119.656 119.800 -0.229 0.000 2.112 25 Q HA -0.252 4.019 4.340 -0.115 0.000 0.206 25 Q C 2.349 178.255 176.000 -0.157 0.000 0.987 25 Q CA 2.687 58.398 55.803 -0.153 0.000 0.858 25 Q CB -0.783 27.881 28.738 -0.124 0.000 0.905 25 Q HN -0.073 7.936 8.270 -0.249 0.112 0.420 26 L N -1.582 119.502 121.223 -0.232 0.000 2.079 26 L HA -0.237 4.020 4.340 -0.140 0.000 0.210 26 L C 1.747 178.507 176.870 -0.183 0.000 1.081 26 L CA 3.031 57.736 54.840 -0.225 0.000 0.752 26 L CB -0.536 41.327 42.059 -0.326 0.000 0.896 26 L HN 0.363 8.423 8.230 -0.282 0.000 0.433 27 S N -0.767 114.798 115.700 -0.225 0.000 2.368 27 S HA -0.304 4.250 4.470 0.141 0.000 0.225 27 S C 2.257 176.874 174.600 0.029 0.000 1.030 27 S CA 3.278 61.486 58.200 0.015 0.000 0.999 27 S CB -0.462 62.834 63.200 0.161 0.000 0.844 27 S HN -0.706 7.274 8.310 -0.359 0.114 0.459 28 L N 1.405 122.617 121.223 -0.018 0.000 1.970 28 L HA -0.371 3.976 4.340 0.012 0.000 0.212 28 L C 2.173 179.041 176.870 -0.003 0.000 1.071 28 L CA 3.247 58.083 54.840 -0.007 0.000 0.751 28 L CB -0.981 41.063 42.059 -0.025 0.000 0.889 28 L HN -0.460 7.646 8.230 -0.060 0.088 0.432 29 D N -1.443 118.945 120.400 -0.020 0.000 2.144 29 D HA -0.270 4.360 4.640 -0.016 0.000 0.199 29 D C 3.419 179.725 176.300 0.011 0.000 0.984 29 D CA 3.499 57.490 54.000 -0.015 0.000 0.834 29 D CB -0.040 40.741 40.800 -0.031 0.000 0.955 29 D HN -0.562 7.784 8.370 -0.040 0.000 0.465 30 I N 0.894 121.484 120.570 0.034 0.000 2.226 30 I HA -0.565 3.661 4.170 0.093 0.000 0.245 30 I C 1.570 177.728 176.117 0.067 0.000 1.100 30 I CA 3.965 65.312 61.300 0.077 0.000 1.374 30 I CB -0.139 37.929 38.000 0.114 0.000 1.057 30 I HN 0.118 8.249 8.210 0.017 0.089 0.413 31 N N -2.935 115.798 118.700 0.055 0.000 2.520 31 N HA -0.216 4.554 4.740 0.050 0.000 0.185 31 N C 0.431 175.958 175.510 0.029 0.000 1.068 31 N CA 2.315 55.392 53.050 0.045 0.000 0.911 31 N CB 0.019 38.531 38.487 0.042 0.000 0.961 31 N HN -0.080 8.249 8.380 0.053 0.083 0.446 32 K N -3.524 116.888 120.400 0.020 0.000 2.393 32 K HA -0.026 4.299 4.320 0.007 0.000 0.193 32 K C -0.171 176.434 176.600 0.008 0.000 1.026 32 K CA -1.051 55.241 56.287 0.008 0.000 1.064 32 K CB 0.106 32.603 32.500 -0.006 0.000 0.833 32 K HN -0.514 7.549 8.250 0.021 0.200 0.521 33 L N 2.140 123.377 121.223 0.023 0.000 2.426 33 L HA 0.110 4.455 4.340 0.008 0.000 0.271 33 L C -1.497 175.391 176.870 0.029 0.000 1.169 33 L CA -1.806 53.052 54.840 0.030 0.000 0.836 33 L CB -0.699 41.405 42.059 0.075 0.000 1.112 33 L HN -0.616 7.467 8.230 0.036 0.169 0.465 34 P HA 0.115 4.544 4.420 0.015 0.000 0.272 34 P C 0.628 177.945 177.300 0.028 0.000 1.223 34 P CA -0.817 62.294 63.100 0.019 0.000 0.784 34 P CB 1.250 32.957 31.700 0.011 0.000 0.923 35 G N 1.814 110.627 108.800 0.021 0.000 2.529 35 G HA2 -0.332 3.642 3.960 0.023 0.000 0.219 35 G HA3 -0.332 3.636 3.960 0.014 0.000 0.219 35 G C 1.471 176.382 174.900 0.019 0.000 1.177 35 G CA 2.122 47.234 45.100 0.019 0.000 0.773 35 G HN 0.410 8.710 8.290 0.016 0.000 0.573 36 E N 1.008 121.217 120.200 0.015 0.000 2.265 36 E HA -0.178 4.173 4.350 0.002 0.000 0.196 36 E C 1.231 177.846 176.600 0.025 0.000 0.996 36 E CA 2.125 58.531 56.400 0.011 0.000 0.832 36 E CB -1.006 28.698 29.700 0.007 0.000 0.756 36 E HN 0.474 8.842 8.360 0.013 0.000 0.491 37 K N -2.459 117.972 120.400 0.053 0.000 2.352 37 K HA 0.074 4.471 4.320 0.128 0.000 0.194 37 K C 1.765 178.459 176.600 0.157 0.000 1.038 37 K CA 0.671 57.029 56.287 0.119 0.000 1.023 37 K CB 1.114 33.679 32.500 0.108 0.000 0.840 37 K HN -0.246 7.875 8.250 0.044 0.155 0.519 38 L N 1.954 123.233 121.223 0.093 0.000 2.072 38 L HA -0.204 4.219 4.340 0.140 0.000 0.205 38 L C 1.305 178.193 176.870 0.029 0.000 1.079 38 L CA 3.287 58.178 54.840 0.085 0.000 0.752 38 L CB 0.028 42.124 42.059 0.062 0.000 0.906 38 L HN 0.329 8.488 8.230 0.064 0.109 0.436 39 G N -3.780 105.018 108.800 -0.004 0.000 2.653 39 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.212 39 G HA3 -0.295 3.636 3.960 -0.047 0.000 0.212 39 G C 0.435 175.255 174.900 -0.134 0.000 1.138 39 G CA 1.351 46.424 45.100 -0.045 0.000 0.782 39 G HN -0.289 8.004 8.290 0.005 0.000 0.535 40 R N -0.462 119.940 120.500 -0.165 0.000 2.246 40 R HA -0.003 4.087 4.340 -0.416 0.000 0.199 40 R C 1.471 177.544 176.300 -0.378 0.000 0.984 40 R CA 0.316 56.223 56.100 -0.322 0.000 1.015 40 R CB -0.053 30.070 30.300 -0.295 0.000 0.930 40 R HN -0.772 7.347 8.270 -0.075 0.106 0.475 41 V N 0.963 120.714 119.914 -0.271 0.000 2.261 41 V HA -0.353 3.557 4.120 -0.350 0.000 0.246 41 V C 1.927 177.979 176.094 -0.070 0.000 1.047 41 V CA 3.966 66.153 62.300 -0.189 0.000 1.015 41 V CB -0.789 31.030 31.823 -0.007 0.000 0.642 41 V HN 0.219 8.171 8.190 -0.142 0.153 0.446 42 V N 0.450 120.362 119.914 -0.003 0.000 2.380 42 V HA -0.520 3.620 4.120 0.035 0.000 0.251 42 V C 1.284 177.426 176.094 0.082 0.000 1.063 42 V CA 3.834 66.162 62.300 0.047 0.000 1.055 42 V CB -0.655 31.206 31.823 0.064 0.000 0.657 42 V HN -0.249 7.937 8.190 -0.007 0.000 0.455 43 H N -1.556 117.462 119.070 -0.087 0.000 2.456 43 H HA -0.198 4.325 4.556 -0.055 0.000 0.296 43 H C 2.661 177.939 175.328 -0.082 0.000 1.079 43 H CA 2.652 58.652 56.048 -0.080 0.000 1.322 43 H CB -0.063 29.642 29.762 -0.095 0.000 1.388 43 H HN -0.230 8.134 8.280 0.165 0.014 0.538 44 I N -1.084 119.491 120.570 0.008 0.000 2.252 44 I HA -0.378 3.781 4.170 -0.019 0.000 0.245 44 I C 2.050 178.163 176.117 -0.007 0.000 1.102 44 I CA 3.576 64.861 61.300 -0.024 0.000 1.385 44 I CB -0.087 37.874 38.000 -0.064 0.000 1.064 44 I HN 0.100 8.140 8.210 -0.021 0.158 0.414 45 I N -0.080 120.492 120.570 0.003 0.000 2.226 45 I HA -0.508 3.671 4.170 0.015 0.000 0.245 45 I C 1.396 177.505 176.117 -0.013 0.000 1.100 45 I CA 3.763 65.068 61.300 0.008 0.000 1.374 45 I CB -0.656 37.356 38.000 0.020 0.000 1.057 45 I HN -0.806 7.326 8.210 0.008 0.083 0.413 46 Q N -2.123 117.655 119.800 -0.036 0.000 2.234 46 Q HA -0.359 4.078 4.340 -0.054 -0.130 0.206 46 Q C 1.914 177.880 176.000 -0.058 0.000 0.980 46 Q CA 2.580 58.343 55.803 -0.068 0.000 0.869 46 Q CB -0.340 28.312 28.738 -0.143 0.000 0.912 46 Q HN -0.331 7.920 8.270 -0.031 0.000 0.436 47 S N -3.285 112.389 115.700 -0.043 0.000 2.481 47 S HA -0.178 4.270 4.470 -0.037 0.000 0.231 47 S C 0.964 175.554 174.600 -0.017 0.000 0.996 47 S CA 1.780 59.963 58.200 -0.029 0.000 0.942 47 S CB -0.144 63.046 63.200 -0.017 0.000 0.768 47 S HN -0.679 7.455 8.310 -0.035 0.154 0.520 48 R N -1.577 118.916 120.500 -0.012 0.000 2.287 48 R HA 0.234 4.572 4.340 -0.003 0.000 0.197 48 R C 0.463 176.760 176.300 -0.006 0.000 0.900 48 R CA 0.107 56.205 56.100 -0.004 0.000 1.052 48 R CB 1.518 31.821 30.300 0.005 0.000 1.117 48 R HN -0.224 7.853 8.270 -0.014 0.184 0.568 49 E N 0.218 120.412 120.200 -0.011 0.000 2.070 49 E HA 0.497 4.843 4.350 -0.007 0.000 0.261 49 E C -1.040 175.547 176.600 -0.021 0.000 0.926 49 E CA -3.286 53.107 56.400 -0.012 0.000 0.760 49 E CB -0.242 29.453 29.700 -0.009 0.000 1.133 49 E HN -0.025 8.225 8.360 -0.015 0.102 0.420 50 P HA -0.055 4.348 4.420 -0.030 0.000 0.220 50 P C 1.114 178.401 177.300 -0.022 0.000 1.148 50 P CA 1.632 64.718 63.100 -0.023 0.000 0.803 50 P CB 0.447 32.137 31.700 -0.017 0.000 0.782 51 S N -0.539 115.151 115.700 -0.017 0.000 2.447 51 S HA -0.140 4.321 4.470 -0.015 0.000 0.233 51 S C 0.825 175.414 174.600 -0.019 0.000 1.006 51 S CA 2.842 61.033 58.200 -0.016 0.000 0.957 51 S CB -0.520 62.674 63.200 -0.011 0.000 0.773 51 S HN 0.377 8.664 8.310 -0.014 0.015 0.507 52 L N -2.868 118.340 121.223 -0.024 0.000 2.693 52 L HA 0.399 4.724 4.340 -0.025 0.000 0.235 52 L C 0.537 177.380 176.870 -0.044 0.000 1.127 52 L CA -1.165 53.658 54.840 -0.028 0.000 0.914 52 L CB 0.323 42.368 42.059 -0.023 0.000 1.193 52 L HN -0.343 7.698 8.230 -0.024 0.174 0.502 53 K N 0.147 120.517 120.400 -0.051 0.000 2.515 53 K HA -0.181 4.078 4.320 -0.101 0.000 0.196 53 K C -0.298 176.262 176.600 -0.067 0.000 1.038 53 K CA 2.247 58.490 56.287 -0.073 0.000 0.967 53 K CB -0.487 31.973 32.500 -0.067 0.000 0.780 53 K HN -0.628 7.472 8.250 -0.041 0.125 0.483 54 N N -2.717 115.955 118.700 -0.046 0.000 2.197 54 N HA 0.097 4.813 4.740 -0.041 0.000 0.228 54 N C -0.796 174.697 175.510 -0.028 0.000 1.212 54 N CA -0.182 52.846 53.050 -0.036 0.000 0.883 54 N CB 0.832 39.303 38.487 -0.027 0.000 1.107 54 N HN -0.015 8.269 8.380 -0.039 0.072 0.519 55 S N 1.815 117.497 115.700 -0.030 0.000 2.651 55 S HA 0.190 4.652 4.470 -0.015 0.000 0.291 55 S C -1.113 173.478 174.600 -0.014 0.000 1.141 55 S CA -0.036 58.152 58.200 -0.019 0.000 1.027 55 S CB 1.275 64.464 63.200 -0.018 0.000 1.043 55 S HN -0.563 7.662 8.310 -0.040 0.061 0.530 56 N N 1.726 120.424 118.700 -0.003 0.000 2.508 56 N HA 0.143 4.890 4.740 0.013 0.000 0.264 56 N C 0.209 175.729 175.510 0.018 0.000 1.216 56 N CA -1.504 51.552 53.050 0.009 0.000 0.943 56 N CB 0.594 39.086 38.487 0.008 0.000 1.113 56 N HN 0.050 8.427 8.380 -0.004 0.000 0.447 57 P HA -0.060 4.393 4.420 0.055 0.000 0.223 57 P C -0.198 177.119 177.300 0.028 0.000 1.151 57 P CA 1.934 65.066 63.100 0.052 0.000 0.787 57 P CB 0.223 31.974 31.700 0.085 0.000 0.788 58 D N -3.960 116.451 120.400 0.019 0.000 2.349 58 D HA 0.007 4.652 4.640 0.010 0.000 0.214 58 D C 0.204 176.506 176.300 0.003 0.000 1.063 58 D CA 0.571 54.577 54.000 0.010 0.000 0.847 58 D CB -0.207 40.599 40.800 0.010 0.000 0.933 58 D HN 0.168 8.500 8.370 0.021 0.051 0.513 59 E N -2.350 117.851 120.200 0.002 0.000 2.562 59 E HA 0.172 4.518 4.350 -0.006 0.000 0.214 59 E C -1.243 175.353 176.600 -0.008 0.000 0.979 59 E CA -0.899 55.499 56.400 -0.004 0.000 1.002 59 E CB 1.415 31.113 29.700 -0.003 0.000 1.048 59 E HN -0.357 7.824 8.360 0.006 0.183 0.488 60 I N 1.638 122.204 120.570 -0.006 0.000 2.328 60 I HA -0.020 4.141 4.170 -0.015 0.000 0.287 60 I C -0.690 175.416 176.117 -0.018 0.000 1.012 60 I CA -0.460 60.834 61.300 -0.010 0.000 1.195 60 I CB 0.508 38.507 38.000 -0.003 0.000 1.350 60 I HN -0.859 7.296 8.210 0.000 0.055 0.464 61 E N 7.336 127.516 120.200 -0.033 0.000 2.301 61 E HA 0.147 4.464 4.350 -0.055 0.000 0.275 61 E C -0.610 175.943 176.600 -0.079 0.000 1.030 61 E CA -1.445 54.920 56.400 -0.059 0.000 0.852 61 E CB 1.188 30.849 29.700 -0.067 0.000 1.060 61 E HN 0.301 8.642 8.360 -0.031 0.000 0.401 62 I N 2.820 123.313 120.570 -0.128 0.000 2.307 62 I HA 0.007 4.130 4.170 -0.077 0.000 0.287 62 I C -1.057 174.810 176.117 -0.416 0.000 1.054 62 I CA -0.523 60.677 61.300 -0.168 0.000 1.218 62 I CB 0.034 37.999 38.000 -0.059 0.000 1.398 62 I HN 0.113 8.241 8.210 -0.137 0.000 0.475 63 D N 6.628 126.871 120.400 -0.261 0.000 2.467 63 D HA 0.201 4.616 4.640 -0.375 0.000 0.220 63 D C -0.249 175.998 176.300 -0.089 0.000 1.103 63 D CA -1.899 51.956 54.000 -0.240 0.000 0.886 63 D CB -0.462 40.275 40.800 -0.105 0.000 1.025 63 D HN 0.094 8.389 8.370 -0.124 0.000 0.514 64 F N 3.295 123.257 119.950 0.020 0.000 2.451 64 F HA -0.317 4.218 4.527 0.013 0.000 0.299 64 F C 1.128 176.948 175.800 0.033 0.000 1.101 64 F CA 0.790 58.802 58.000 0.019 0.000 1.436 64 F CB -0.700 38.305 39.000 0.009 0.000 1.074 64 F HN 0.224 8.122 8.300 -0.670 0.000 0.553 65 E N -3.340 116.963 120.200 0.173 0.000 2.358 65 E HA -0.214 4.224 4.350 0.147 0.000 0.195 65 E C 0.146 176.791 176.600 0.076 0.000 1.010 65 E CA 2.029 58.501 56.400 0.119 0.000 0.856 65 E CB -0.844 28.907 29.700 0.085 0.000 0.795 65 E HN 0.243 8.597 8.360 0.093 0.062 0.504 66 T N -3.596 110.994 114.554 0.061 0.000 2.955 66 T HA 0.115 4.489 4.350 0.040 0.000 0.251 66 T C 0.256 174.986 174.700 0.050 0.000 1.002 66 T CA 0.133 62.258 62.100 0.042 0.000 0.970 66 T CB 2.085 70.964 68.868 0.019 0.000 1.091 66 T HN -0.620 7.503 8.240 0.061 0.154 0.495 67 L N 1.588 122.855 121.223 0.073 0.000 2.464 67 L HA -0.128 4.243 4.340 0.052 0.000 0.264 67 L C -0.704 176.206 176.870 0.067 0.000 1.199 67 L CA 0.604 55.488 54.840 0.074 0.000 0.818 67 L CB 0.648 42.774 42.059 0.112 0.000 1.102 67 L HN -0.666 7.620 8.230 0.092 0.000 0.473 68 K N 0.980 121.410 120.400 0.049 0.000 2.202 68 K HA 0.186 4.529 4.320 0.038 0.000 0.264 68 K C -0.295 176.326 176.600 0.036 0.000 1.010 68 K CA -1.296 55.014 56.287 0.038 0.000 0.940 68 K CB -0.338 32.178 32.500 0.027 0.000 0.983 68 K HN 0.192 8.469 8.250 0.044 0.000 0.475 69 P HA -0.198 4.232 4.420 0.016 0.000 0.216 69 P C 0.793 178.101 177.300 0.012 0.000 1.150 69 P CA 2.540 65.651 63.100 0.018 0.000 0.837 69 P CB 0.157 31.866 31.700 0.015 0.000 0.786 70 S N -1.489 114.219 115.700 0.014 0.000 2.368 70 S HA -0.331 4.144 4.470 0.009 0.000 0.225 70 S C 1.793 176.402 174.600 0.014 0.000 1.030 70 S CA 3.114 61.321 58.200 0.012 0.000 0.999 70 S CB -1.341 61.866 63.200 0.012 0.000 0.844 70 S HN 0.238 8.550 8.310 0.016 0.008 0.459 71 T N 5.787 120.353 114.554 0.020 0.000 2.708 71 T HA -0.291 4.071 4.350 0.021 0.000 0.266 71 T C 1.679 176.393 174.700 0.024 0.000 1.037 71 T CA 4.423 66.538 62.100 0.025 0.000 1.146 71 T CB -0.297 68.593 68.868 0.037 0.000 0.865 71 T HN -0.783 7.471 8.240 0.023 0.000 0.435 72 L N 0.344 121.577 121.223 0.017 0.000 2.046 72 L HA -0.415 3.920 4.340 -0.010 0.000 0.208 72 L C 1.971 178.831 176.870 -0.017 0.000 1.077 72 L CA 3.429 58.261 54.840 -0.013 0.000 0.747 72 L CB -0.829 41.203 42.059 -0.046 0.000 0.896 72 L HN -0.608 7.635 8.230 0.022 0.000 0.432 73 R N -1.485 119.011 120.500 -0.007 0.000 2.120 73 R HA -0.297 4.035 4.340 -0.013 0.000 0.234 73 R C 3.052 179.359 176.300 0.012 0.000 1.123 73 R CA 2.634 58.732 56.100 -0.003 0.000 0.975 73 R CB -0.799 29.500 30.300 -0.001 0.000 0.866 73 R HN -0.211 7.983 8.270 -0.003 0.074 0.446 74 E N 0.172 120.383 120.200 0.020 0.000 2.072 74 E HA -0.202 4.170 4.350 0.037 0.000 0.190 74 E C 2.591 179.225 176.600 0.057 0.000 0.982 74 E CA 3.225 59.645 56.400 0.034 0.000 0.803 74 E CB -0.265 29.450 29.700 0.026 0.000 0.755 74 E HN -0.604 7.654 8.360 0.016 0.112 0.453 75 L N -0.563 120.689 121.223 0.047 0.000 2.046 75 L HA -0.428 3.969 4.340 0.094 0.000 0.208 75 L C 1.742 178.668 176.870 0.094 0.000 1.077 75 L CA 3.452 58.337 54.840 0.074 0.000 0.747 75 L CB -0.147 41.940 42.059 0.047 0.000 0.896 75 L HN -0.184 7.992 8.230 0.030 0.072 0.432 76 E N -1.099 119.120 120.200 0.031 0.000 2.118 76 E HA -0.498 3.848 4.350 -0.006 0.000 0.195 76 E C 1.905 178.521 176.600 0.026 0.000 0.992 76 E CA 3.417 59.821 56.400 0.006 0.000 0.804 76 E CB -0.162 29.521 29.700 -0.028 0.000 0.741 76 E HN 0.370 8.627 8.360 0.009 0.108 0.458 77 R N -1.235 119.293 120.500 0.046 0.000 2.075 77 R HA -0.325 4.025 4.340 0.017 0.000 0.232 77 R C 2.100 178.442 176.300 0.070 0.000 1.126 77 R CA 3.214 59.341 56.100 0.046 0.000 0.963 77 R CB -0.123 30.207 30.300 0.050 0.000 0.858 77 R HN -0.718 7.482 8.270 0.048 0.098 0.435 78 Y N 0.456 120.751 120.300 -0.009 0.000 2.097 78 Y HA -0.405 4.142 4.550 -0.004 0.000 0.282 78 Y C 1.870 177.764 175.900 -0.010 0.000 1.152 78 Y CA 3.430 61.527 58.100 -0.005 0.000 1.136 78 Y CB 0.067 38.528 38.460 0.002 0.000 0.975 78 Y HN -0.564 7.762 8.280 0.218 0.085 0.498 79 V N -4.598 115.284 119.914 -0.053 0.000 2.307 79 V HA -0.466 3.486 4.120 -0.281 0.000 0.245 79 V C 1.892 177.905 176.094 -0.134 0.000 1.045 79 V CA 3.684 65.901 62.300 -0.137 0.000 1.024 79 V CB -1.521 30.290 31.823 -0.020 0.000 0.651 79 V HN -0.494 7.768 8.190 0.119 0.000 0.449 80 T N 1.856 116.364 114.554 -0.077 0.000 2.962 80 T HA -0.293 4.017 4.350 -0.066 0.000 0.270 80 T C 1.481 176.135 174.700 -0.077 0.000 1.088 80 T CA 4.365 66.425 62.100 -0.065 0.000 1.127 80 T CB -0.344 68.500 68.868 -0.041 0.000 0.883 80 T HN 0.035 8.250 8.240 -0.043 0.000 0.493 81 S N -1.574 114.068 115.700 -0.097 0.000 2.524 81 S HA 0.039 4.586 4.470 -0.068 -0.117 0.216 81 S C -0.025 174.487 174.600 -0.145 0.000 0.987 81 S CA 2.001 60.145 58.200 -0.093 0.000 0.909 81 S CB 0.453 63.618 63.200 -0.058 0.000 0.781 81 S HN -0.278 7.932 8.310 -0.107 0.035 0.521 82 C N 1.640 120.803 119.300 -0.229 0.000 2.602 82 C HA -0.128 4.192 4.460 -0.233 0.000 0.282 82 C C 1.428 176.323 174.990 -0.158 0.000 1.313 82 C CA 1.819 60.679 59.018 -0.264 0.000 1.699 82 C CB 1.294 28.756 27.740 -0.464 0.000 2.124 82 C HN -0.307 7.591 8.230 -0.236 0.191 0.509 83 L N -1.295 119.847 121.223 -0.136 0.000 2.291 83 L HA -0.163 4.129 4.340 -0.080 0.000 0.214 83 L C -0.138 176.691 176.870 -0.068 0.000 1.120 83 L CA 1.504 56.291 54.840 -0.088 0.000 0.799 83 L CB 0.235 42.249 42.059 -0.075 0.000 0.925 83 L HN 0.006 8.140 8.230 -0.159 0.000 0.446 84 R N -2.587 117.871 120.500 -0.070 0.000 2.795 84 R HA 0.292 4.606 4.340 -0.045 0.000 0.268 84 R C -2.206 174.064 176.300 -0.051 0.000 1.041 84 R CA -0.932 55.138 56.100 -0.052 0.000 0.927 84 R CB 3.333 33.606 30.300 -0.044 0.000 1.235 84 R HN -0.822 7.356 8.270 -0.086 0.040 0.463 85 K N -2.088 118.289 120.400 -0.038 0.000 2.617 85 K HA 0.163 4.462 4.320 -0.034 0.000 0.293 85 K C -1.797 174.789 176.600 -0.024 0.000 1.034 85 K CA -0.807 55.460 56.287 -0.032 0.000 0.884 85 K CB 1.615 34.096 32.500 -0.031 0.000 1.541 85 K HN -0.081 8.149 8.250 -0.033 0.000 0.409 86 K N 1.370 121.759 120.400 -0.019 0.000 2.592 86 K HA 0.215 4.526 4.320 -0.015 0.000 0.212 86 K C -1.208 175.385 176.600 -0.012 0.000 1.013 86 K CA -0.309 55.969 56.287 -0.015 0.000 1.034 86 K CB -0.234 32.259 32.500 -0.013 0.000 1.292 86 K HN 0.249 8.488 8.250 -0.018 0.000 0.521 87 R N 3.884 124.376 120.500 -0.012 0.000 2.626 87 R HA 0.152 4.487 4.340 -0.008 0.000 0.274 87 R C -1.143 175.151 176.300 -0.009 0.000 1.031 87 R CA 0.081 56.175 56.100 -0.010 0.000 0.898 87 R CB 1.813 32.107 30.300 -0.010 0.000 1.222 87 R HN 0.086 8.348 8.270 -0.013 0.000 0.455 88 K N 4.692 125.087 120.400 -0.007 0.000 2.679 88 K HA 0.352 4.667 4.320 -0.007 0.000 0.188 88 K C -1.793 174.804 176.600 -0.006 0.000 1.055 88 K CA -1.458 54.825 56.287 -0.007 0.000 1.006 88 K CB 0.750 33.246 32.500 -0.006 0.000 1.317 88 K HN 0.256 8.502 8.250 -0.007 0.000 0.584 89 P HA 0.169 4.586 4.420 -0.005 0.000 0.275 89 P C -1.132 176.165 177.300 -0.005 0.000 1.266 89 P CA -0.256 62.840 63.100 -0.005 0.000 0.793 89 P CB 1.047 32.743 31.700 -0.006 0.000 1.074 90 Q N 0.000 119.798 119.800 -0.004 0.000 2.315 90 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 90 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 90 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 90 Q HN 0.000 8.268 8.270 -0.004 0.000 0.481