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 1it1_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSTHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 4.185 4.320 -0.225 0.000 0.244 1 A C 0.000 177.436 177.584 -0.246 0.000 1.274 1 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 1 A CB 0.000 18.920 19.000 -0.134 0.000 0.831 2 P HA 0.078 4.313 4.420 -0.309 0.000 0.275 2 P C -0.638 176.495 177.300 -0.279 0.000 1.228 2 P CA -0.689 62.153 63.100 -0.430 0.000 0.786 2 P CB 0.820 31.993 31.700 -0.879 0.000 0.927 3 K N 2.131 122.413 120.400 -0.198 0.000 2.290 3 K HA 0.129 4.363 4.320 -0.143 0.000 0.250 3 K C -0.481 176.022 176.600 -0.162 0.000 1.092 3 K CA -0.943 55.254 56.287 -0.149 0.000 1.006 3 K CB -0.546 31.892 32.500 -0.105 0.000 1.549 3 K HN 0.161 8.304 8.250 -0.178 0.000 0.436 4 A N 5.491 128.192 122.820 -0.199 0.000 2.616 4 A HA -0.162 3.935 4.320 -0.372 0.000 0.234 4 A C -1.289 176.144 177.584 -0.252 0.000 1.024 4 A CA -0.992 50.859 52.037 -0.308 0.000 0.758 4 A CB -0.613 18.210 19.000 -0.295 0.000 0.939 4 A HN 0.089 8.126 8.150 -0.188 0.000 0.510 5 P HA 0.005 4.392 4.420 -0.055 0.000 0.276 5 P C -1.163 176.128 177.300 -0.014 0.000 1.252 5 P CA -0.836 62.216 63.100 -0.079 0.000 0.802 5 P CB 0.837 32.556 31.700 0.032 0.000 1.035 6 A N -0.005 122.834 122.820 0.032 0.000 2.483 6 A HA -0.146 4.190 4.320 0.027 0.000 0.238 6 A C 0.103 177.749 177.584 0.103 0.000 1.070 6 A CA 0.071 52.136 52.037 0.047 0.000 0.770 6 A CB 0.278 19.297 19.000 0.033 0.000 1.008 6 A HN 0.069 8.234 8.150 0.025 0.000 0.497 7 D N 0.506 120.951 120.400 0.075 0.000 2.364 7 D HA -0.338 4.408 4.640 0.062 -0.069 0.236 7 D C 1.296 177.618 176.300 0.037 0.000 1.221 7 D CA 1.653 55.681 54.000 0.047 0.000 0.891 7 D CB 0.096 40.895 40.800 -0.002 0.000 1.190 7 D HN -0.034 8.365 8.370 0.048 0.000 0.449 8 G N -2.608 106.197 108.800 0.008 0.000 2.134 8 G HA2 -0.506 3.463 3.960 0.014 0.000 0.209 8 G HA3 -0.506 3.473 3.960 0.032 0.000 0.209 8 G C -0.839 174.100 174.900 0.065 0.000 0.993 8 G CA -0.291 44.826 45.100 0.028 0.000 0.669 8 G HN 0.011 8.272 8.290 -0.048 0.000 0.519 9 L N 0.146 121.428 121.223 0.098 0.000 2.477 9 L HA -0.120 4.301 4.340 0.135 0.000 0.272 9 L C -0.576 176.371 176.870 0.128 0.000 1.157 9 L CA 0.790 55.718 54.840 0.147 0.000 0.889 9 L CB 0.885 43.088 42.059 0.241 0.000 1.158 9 L HN -0.216 8.059 8.230 0.074 0.000 0.473 10 K N 6.890 127.354 120.400 0.106 0.000 2.267 10 K HA 0.041 4.524 4.320 0.095 -0.106 0.282 10 K C -0.855 175.809 176.600 0.107 0.000 1.078 10 K CA -0.276 56.069 56.287 0.096 0.000 0.903 10 K CB 0.524 33.070 32.500 0.077 0.000 1.111 10 K HN 0.348 8.658 8.250 0.099 0.000 0.475 11 M N 7.214 126.885 119.600 0.119 0.000 2.319 11 M HA 0.035 4.606 4.480 0.151 0.000 0.343 11 M C -1.027 175.372 176.300 0.165 0.000 1.364 11 M CA 0.354 55.748 55.300 0.155 0.000 1.292 11 M CB -0.067 32.626 32.600 0.156 0.000 1.432 11 M HN 1.194 9.407 8.290 0.111 0.143 0.448 12 D N 3.290 123.763 120.400 0.122 0.000 2.463 12 D HA 0.161 4.879 4.640 0.129 0.000 0.224 12 D C 0.330 176.677 176.300 0.078 0.000 1.174 12 D CA -1.014 53.049 54.000 0.106 0.000 0.829 12 D CB -0.534 40.310 40.800 0.072 0.000 0.993 12 D HN 0.005 8.433 8.370 0.096 0.000 0.497 13 K N -1.575 118.855 120.400 0.050 0.000 2.218 13 K HA -0.220 4.031 4.320 -0.116 0.000 0.205 13 K C 0.247 176.843 176.600 -0.007 0.000 1.046 13 K CA 1.846 58.063 56.287 -0.116 0.000 0.933 13 K CB -0.191 31.949 32.500 -0.600 0.000 0.728 13 K HN 0.412 8.650 8.250 0.108 0.077 0.454 14 T N -6.049 108.594 114.554 0.148 0.000 2.804 14 T HA 0.334 4.759 4.350 0.125 0.000 0.272 14 T C -0.049 174.730 174.700 0.133 0.000 0.986 14 T CA -2.215 59.988 62.100 0.172 0.000 0.999 14 T CB 2.269 71.321 68.868 0.307 0.000 1.307 14 T HN -0.990 7.359 8.240 0.231 0.030 0.586 15 K N -1.253 119.218 120.400 0.119 0.000 2.217 15 K HA -0.163 4.199 4.320 0.069 0.000 0.202 15 K C 0.207 176.860 176.600 0.087 0.000 1.051 15 K CA 2.411 58.748 56.287 0.083 0.000 0.952 15 K CB -0.045 32.494 32.500 0.065 0.000 0.736 15 K HN 0.187 8.516 8.250 0.132 0.000 0.453 16 Q N -1.165 118.705 119.800 0.117 0.000 2.655 16 Q HA 0.335 4.723 4.340 0.080 0.000 0.228 16 Q C -1.885 174.233 176.000 0.196 0.000 1.186 16 Q CA -3.069 52.806 55.803 0.120 0.000 1.004 16 Q CB 0.284 29.058 28.738 0.059 0.000 1.242 16 Q HN -0.194 8.138 8.270 0.147 0.027 0.558 17 P HA 0.256 4.980 4.420 0.167 -0.203 0.271 17 P C -1.347 176.042 177.300 0.149 0.000 1.216 17 P CA -1.131 62.058 63.100 0.148 0.000 0.771 17 P CB 0.573 32.338 31.700 0.108 0.000 0.864 18 V N 4.611 124.598 119.914 0.122 0.000 2.656 18 V HA 0.173 4.347 4.120 0.089 0.000 0.307 18 V C -0.857 175.283 176.094 0.077 0.000 1.051 18 V CA -1.242 61.103 62.300 0.074 0.000 0.893 18 V CB 4.231 36.041 31.823 -0.022 0.000 0.999 18 V HN 0.849 9.003 8.190 0.129 0.113 0.426 19 V N 8.070 128.029 119.914 0.075 0.000 2.432 19 V HA 0.369 4.684 4.120 0.096 -0.138 0.271 19 V C -0.644 175.513 176.094 0.106 0.000 1.046 19 V CA 0.377 62.727 62.300 0.083 0.000 0.945 19 V CB 0.121 31.978 31.823 0.057 0.000 0.992 19 V HN 0.301 8.530 8.190 0.066 0.000 0.471 20 F N 9.825 129.733 119.950 -0.070 0.000 2.405 20 F HA 0.168 4.613 4.527 -0.137 0.000 0.355 20 F C -2.137 173.595 175.800 -0.113 0.000 1.121 20 F CA -1.621 56.283 58.000 -0.159 0.000 1.112 20 F CB 2.590 41.412 39.000 -0.298 0.000 1.126 20 F HN 1.293 9.585 8.300 0.202 0.130 0.481 21 N N 8.704 126.967 118.700 -0.728 0.000 2.589 21 N HA 0.207 4.869 4.740 -0.280 -0.090 0.232 21 N C 0.068 175.214 175.510 -0.608 0.000 1.015 21 N CA -0.943 51.826 53.050 -0.468 0.000 0.931 21 N CB 1.620 39.993 38.487 -0.190 0.000 1.150 21 N HN 0.648 8.682 8.380 -0.577 0.000 0.512 22 H N 5.797 124.540 119.070 -0.545 0.000 2.431 22 H HA -0.351 4.014 4.556 -0.319 0.000 0.297 22 H C 2.346 177.641 175.328 -0.055 0.000 1.115 22 H CA 4.116 60.024 56.048 -0.234 0.000 1.277 22 H CB 0.065 29.825 29.762 -0.003 0.000 1.372 22 H HN 0.672 8.753 8.280 -0.332 0.000 0.516 23 S N -1.022 114.700 115.700 0.036 0.000 2.380 23 S HA -0.343 4.140 4.470 0.022 0.000 0.229 23 S C 1.587 176.147 174.600 -0.067 0.000 1.043 23 S CA 3.123 61.321 58.200 -0.004 0.000 1.038 23 S CB -0.189 62.994 63.200 -0.029 0.000 0.872 23 S HN 0.373 8.967 8.310 0.012 -0.277 0.456 24 T N -0.410 114.049 114.554 -0.158 0.000 3.160 24 T HA -0.080 4.112 4.350 -0.263 0.000 0.257 24 T C 0.715 175.007 174.700 -0.679 0.000 1.147 24 T CA 2.241 64.108 62.100 -0.388 0.000 1.064 24 T CB 0.130 68.722 68.868 -0.459 0.000 0.949 24 T HN -0.153 7.907 8.240 -0.126 0.104 0.526 25 H N 0.198 119.233 119.070 -0.057 0.000 3.360 25 H HA 0.255 4.865 4.556 0.090 0.000 0.262 25 H C 1.142 176.538 175.328 0.114 0.000 1.149 25 H CA 0.531 56.625 56.048 0.076 0.000 1.181 25 H CB 1.695 31.569 29.762 0.187 0.000 1.564 25 H HN 0.245 8.274 8.280 0.008 0.256 0.565 26 K N 1.717 122.213 120.400 0.161 0.000 2.228 26 K HA -0.305 4.115 4.320 0.167 0.000 0.205 26 K C 0.837 177.492 176.600 0.092 0.000 1.045 26 K CA 3.771 60.134 56.287 0.127 0.000 0.931 26 K CB -0.296 32.245 32.500 0.067 0.000 0.727 26 K HN 0.301 8.430 8.250 0.107 0.185 0.458 27 A N -3.611 119.245 122.820 0.059 0.000 2.238 27 A HA 0.092 4.436 4.320 0.040 0.000 0.208 27 A C 0.018 177.642 177.584 0.068 0.000 1.177 27 A CA 0.184 52.247 52.037 0.042 0.000 0.804 27 A CB 0.214 19.217 19.000 0.006 0.000 0.823 27 A HN -0.116 8.025 8.150 0.035 0.030 0.482 28 V N -0.814 119.168 119.914 0.113 0.000 3.403 28 V HA -0.080 4.103 4.120 0.105 0.000 0.305 28 V C -0.157 176.018 176.094 0.134 0.000 1.060 28 V CA -0.506 61.876 62.300 0.136 0.000 1.053 28 V CB 1.513 33.468 31.823 0.219 0.000 1.198 28 V HN -0.208 7.829 8.190 0.141 0.237 0.447 29 K N 1.098 121.573 120.400 0.124 0.000 2.273 29 K HA 0.024 4.410 4.320 0.109 0.000 0.287 29 K C 1.117 177.800 176.600 0.138 0.000 1.089 29 K CA 0.054 56.410 56.287 0.115 0.000 0.909 29 K CB -0.808 31.750 32.500 0.097 0.000 1.123 29 K HN 0.033 8.355 8.250 0.120 0.000 0.473 30 C N 4.116 123.521 119.300 0.176 0.000 2.397 30 C HA -0.340 4.307 4.460 0.311 0.000 0.286 30 C C 1.925 177.045 174.990 0.218 0.000 1.308 30 C CA 3.168 62.344 59.018 0.263 0.000 1.805 30 C CB -1.096 26.811 27.740 0.278 0.000 1.952 30 C HN 0.871 9.195 8.230 0.157 0.000 0.518 31 G N -3.331 105.545 108.800 0.128 0.000 2.777 31 G HA2 -0.037 4.001 3.960 -0.037 0.000 0.211 31 G HA3 -0.037 3.924 3.960 0.033 0.018 0.211 31 G C 0.799 175.655 174.900 -0.073 0.000 1.149 31 G CA 1.191 46.299 45.100 0.014 0.000 0.785 31 G HN 0.267 8.583 8.290 0.129 0.052 0.536 32 D N 1.506 121.908 120.400 0.004 0.000 2.194 32 D HA 0.031 4.706 4.640 0.058 0.000 0.204 32 D C 1.290 177.565 176.300 -0.041 0.000 0.964 32 D CA 2.716 56.730 54.000 0.023 0.000 0.846 32 D CB 0.434 41.286 40.800 0.087 0.000 0.962 32 D HN 0.465 8.649 8.370 0.057 0.220 0.490 33 C N -2.242 116.999 119.300 -0.098 0.000 2.611 33 C HA 0.021 4.373 4.460 -0.180 0.000 0.283 33 C C 1.244 175.970 174.990 -0.440 0.000 1.340 33 C CA 1.266 60.130 59.018 -0.257 0.000 1.716 33 C CB 0.562 28.096 27.740 -0.344 0.000 2.134 33 C HN -0.675 7.531 8.230 -0.040 0.000 0.526 34 H N 0.547 119.447 119.070 -0.283 0.000 2.820 34 H HA 0.168 4.345 4.556 -0.632 0.000 0.291 34 H C -1.044 173.826 175.328 -0.763 0.000 1.412 34 H CA -1.227 54.493 56.048 -0.546 0.000 1.176 34 H CB -2.639 26.876 29.762 -0.411 0.000 1.467 34 H HN -0.416 7.768 8.280 -0.159 0.000 0.517 35 H N -1.700 117.054 119.070 -0.527 0.000 3.120 35 H HA -0.101 4.258 4.556 -0.659 -0.199 0.356 35 H C -0.433 174.617 175.328 -0.463 0.000 1.184 35 H CA -1.038 54.510 56.048 -0.833 0.000 1.371 35 H CB -0.936 27.401 29.762 -2.374 0.000 1.290 35 H HN -0.531 7.214 8.280 -0.718 0.105 0.602 36 P HA -0.139 4.219 4.420 -0.137 -0.020 0.269 36 P C -1.490 175.842 177.300 0.053 0.000 1.252 36 P CA 0.514 63.580 63.100 -0.056 0.000 0.780 36 P CB -0.444 31.274 31.700 0.030 0.000 0.829 37 V N 4.857 124.756 119.914 -0.025 0.000 2.960 37 V HA 0.175 4.372 4.120 0.128 0.000 0.315 37 V C 0.131 176.228 176.094 0.004 0.000 1.087 37 V CA -1.799 60.527 62.300 0.043 0.000 0.982 37 V CB 3.509 35.334 31.823 0.002 0.000 1.039 37 V HN -0.023 8.032 8.190 -0.135 0.054 0.437 38 N N 4.744 123.458 118.700 0.024 0.000 2.661 38 N HA -0.381 4.369 4.740 0.017 0.000 0.249 38 N C -0.435 175.081 175.510 0.010 0.000 1.142 38 N CA 0.702 53.759 53.050 0.011 0.000 0.727 38 N CB -0.451 38.032 38.487 -0.007 0.000 1.099 38 N HN 0.768 9.176 8.380 0.046 0.000 0.558 39 G N -6.048 102.764 108.800 0.019 0.000 2.217 39 G HA2 -0.400 3.578 3.960 0.030 0.000 0.246 39 G HA3 -0.400 3.571 3.960 0.018 0.000 0.246 39 G C -1.533 173.373 174.900 0.009 0.000 0.990 39 G CA -0.058 45.054 45.100 0.020 0.000 0.627 39 G HN 0.305 8.560 8.290 0.030 0.053 0.522 40 K N -0.274 120.116 120.400 -0.017 0.000 2.498 40 K HA 0.317 4.630 4.320 -0.012 0.000 0.254 40 K C -0.988 175.513 176.600 -0.166 0.000 0.933 40 K CA -2.113 54.148 56.287 -0.042 0.000 0.806 40 K CB 2.403 34.899 32.500 -0.008 0.000 1.301 40 K HN 0.076 8.093 8.250 -0.022 0.219 0.432 41 E N 3.968 123.995 120.200 -0.290 0.000 2.383 41 E HA -0.174 4.190 4.350 -0.470 -0.296 0.257 41 E C -0.683 175.352 176.600 -0.941 0.000 1.079 41 E CA 0.356 56.374 56.400 -0.637 0.000 0.934 41 E CB 0.133 29.363 29.700 -0.784 0.000 0.978 41 E HN 0.466 8.728 8.360 -0.164 0.000 0.462 42 D N 4.955 125.013 120.400 -0.570 0.000 2.346 42 D HA -0.103 4.354 4.640 -0.305 0.000 0.267 42 D C 0.061 176.044 176.300 -0.528 0.000 1.320 42 D CA 0.616 54.373 54.000 -0.405 0.000 0.951 42 D CB -0.101 40.571 40.800 -0.212 0.000 1.079 42 D HN 0.279 8.375 8.370 -0.455 0.000 0.509 43 Y N 4.419 124.519 120.300 -0.333 0.000 3.040 43 Y HA -0.068 3.525 4.550 -1.595 0.000 0.392 43 Y C -0.637 174.943 175.900 -0.532 0.000 1.105 43 Y CA -0.519 57.132 58.100 -0.748 0.000 1.950 43 Y CB -2.213 35.993 38.460 -0.423 0.000 2.014 43 Y HN -0.209 7.869 8.280 -0.337 0.000 0.433 44 Q N -1.815 117.856 119.800 -0.215 0.000 2.496 44 Q HA 0.234 4.582 4.340 0.013 0.000 0.286 44 Q C -1.477 174.637 176.000 0.190 0.000 1.103 44 Q CA -2.464 53.348 55.803 0.015 0.000 0.813 44 Q CB 2.538 31.279 28.738 0.005 0.000 1.444 44 Q HN -0.348 7.718 8.270 -0.182 0.094 0.443 45 K N -0.940 119.551 120.400 0.153 0.000 2.569 45 K HA -0.214 4.212 4.320 0.177 0.000 0.280 45 K C 1.539 178.230 176.600 0.152 0.000 0.984 45 K CA 0.987 57.367 56.287 0.155 0.000 1.064 45 K CB 0.273 32.831 32.500 0.096 0.000 0.866 45 K HN 0.323 8.637 8.250 0.107 0.000 0.492 46 C N 0.946 120.324 119.300 0.130 0.000 2.401 46 C HA -0.247 4.314 4.460 0.169 0.000 0.276 46 C C 1.975 177.161 174.990 0.327 0.000 1.233 46 C CA 1.986 61.118 59.018 0.190 0.000 1.753 46 C CB -0.822 26.952 27.740 0.058 0.000 2.029 46 C HN 0.816 9.086 8.230 0.067 0.000 0.478 47 A N -1.504 121.472 122.820 0.259 0.000 3.019 47 A HA 0.129 4.628 4.320 0.204 -0.056 0.262 47 A C -0.471 177.101 177.584 -0.020 0.000 1.509 47 A CA -1.280 50.790 52.037 0.056 0.000 1.159 47 A CB -1.315 17.376 19.000 -0.515 0.000 1.042 47 A HN 0.067 8.365 8.150 0.253 0.004 0.641 48 T N 0.452 115.019 114.554 0.022 0.000 2.709 48 T HA -0.316 4.036 4.350 0.003 0.000 0.345 48 T C 0.106 174.787 174.700 -0.032 0.000 1.086 48 T CA 0.258 62.355 62.100 -0.006 0.000 1.084 48 T CB 0.558 69.422 68.868 -0.007 0.000 1.000 48 T HN -0.736 7.452 8.240 0.065 0.091 0.549 49 A N 2.072 124.875 122.820 -0.027 0.000 3.065 49 A HA -0.308 3.990 4.320 -0.037 0.000 0.262 49 A C 0.156 177.721 177.584 -0.030 0.000 1.901 49 A CA 0.725 52.744 52.037 -0.030 0.000 1.475 49 A CB -2.386 16.602 19.000 -0.021 0.000 0.984 49 A HN 0.533 8.672 8.150 -0.018 0.000 0.618 50 G N -1.983 106.795 108.800 -0.038 0.000 2.207 50 G HA2 -0.197 3.745 3.960 -0.031 0.000 0.193 50 G HA3 -0.197 3.744 3.960 -0.032 0.000 0.193 50 G C -0.993 173.870 174.900 -0.061 0.000 1.050 50 G CA -0.222 44.856 45.100 -0.038 0.000 0.780 50 G HN 0.434 8.630 8.290 -0.044 0.068 0.504 51 C N -0.572 118.679 119.300 -0.080 0.000 3.164 51 C HA 0.196 4.532 4.460 -0.208 0.000 0.184 51 C C -1.193 173.637 174.990 -0.266 0.000 2.500 51 C CA 1.107 60.009 59.018 -0.193 0.000 1.179 51 C CB 1.799 29.452 27.740 -0.144 0.000 1.239 51 C HN -0.246 7.949 8.230 -0.058 0.000 0.738 52 H N -2.790 116.336 119.070 0.094 0.000 2.475 52 H HA 0.279 4.949 4.556 0.190 0.000 0.276 52 H C -0.911 174.464 175.328 0.079 0.000 1.126 52 H CA -0.336 55.826 56.048 0.189 0.000 1.023 52 H CB 0.514 30.476 29.762 0.334 0.000 1.669 52 H HN -0.260 7.956 8.280 0.060 0.100 0.573 53 D N -1.226 119.183 120.400 0.015 0.000 2.413 53 D HA -0.055 4.336 4.640 -0.415 0.000 0.237 53 D C -1.152 175.130 176.300 -0.030 0.000 1.171 53 D CA -0.580 53.330 54.000 -0.151 0.000 0.839 53 D CB -0.452 40.271 40.800 -0.129 0.000 0.950 53 D HN -0.025 8.280 8.370 0.011 0.072 0.499 54 N N -1.205 117.548 118.700 0.087 0.000 2.405 54 N HA -0.075 4.699 4.740 0.056 0.000 0.260 54 N C 0.264 175.853 175.510 0.132 0.000 1.152 54 N CA 0.200 53.311 53.050 0.101 0.000 0.948 54 N CB 0.042 38.610 38.487 0.135 0.000 1.111 54 N HN -0.496 7.876 8.380 0.166 0.107 0.485 55 M N 2.804 122.453 119.600 0.083 0.000 2.639 55 M HA 0.011 4.584 4.480 0.156 0.000 0.220 55 M C -0.414 175.937 176.300 0.084 0.000 1.155 55 M CA -1.075 54.285 55.300 0.101 0.000 1.003 55 M CB -1.216 31.419 32.600 0.057 0.000 1.725 55 M HN 0.035 8.354 8.290 0.049 0.000 0.489 56 D N -2.187 118.258 120.400 0.076 0.000 2.347 56 D HA -0.142 4.505 4.640 0.011 0.000 0.215 56 D C -0.117 176.175 176.300 -0.014 0.000 0.976 56 D CA 0.220 54.236 54.000 0.027 0.000 0.884 56 D CB 0.126 40.941 40.800 0.025 0.000 0.915 56 D HN -0.276 8.035 8.370 0.094 0.116 0.526 57 K N -6.259 114.165 120.400 0.040 0.000 2.905 57 K HA -0.477 3.910 4.320 0.111 0.000 0.256 57 K C -1.360 175.008 176.600 -0.388 0.000 1.008 57 K CA 1.327 57.518 56.287 -0.160 0.000 0.752 57 K CB -1.375 30.986 32.500 -0.233 0.000 1.216 57 K HN -0.362 7.921 8.250 0.144 0.054 0.479 58 K N -6.794 113.529 120.400 -0.129 0.000 2.585 58 K HA 0.046 4.255 4.320 -0.184 0.000 0.210 58 K C -1.816 174.775 176.600 -0.015 0.000 1.504 58 K CA -0.030 56.189 56.287 -0.114 0.000 1.029 58 K CB 0.714 33.154 32.500 -0.099 0.000 1.332 58 K HN -0.612 7.571 8.250 -0.023 0.054 0.569 59 D N 1.450 121.866 120.400 0.028 0.000 2.433 59 D HA -0.207 4.427 4.640 -0.009 0.000 0.274 59 D C -0.062 176.235 176.300 -0.005 0.000 1.344 59 D CA 0.876 54.890 54.000 0.023 0.000 0.989 59 D CB -0.053 40.788 40.800 0.068 0.000 1.116 59 D HN -0.097 8.297 8.370 0.039 0.000 0.533 60 K N 4.945 125.285 120.400 -0.099 0.000 2.745 60 K HA 0.029 4.216 4.320 -0.221 0.000 0.223 60 K C -1.076 175.115 176.600 -0.682 0.000 1.057 60 K CA -0.589 55.518 56.287 -0.299 0.000 1.217 60 K CB -0.832 31.605 32.500 -0.104 0.000 0.993 60 K HN -0.228 7.978 8.250 -0.074 0.000 0.478 61 S N -1.662 113.754 115.700 -0.473 0.000 2.721 61 S HA 0.198 4.471 4.470 -0.329 0.000 0.296 61 S C 0.278 174.777 174.600 -0.168 0.000 1.093 61 S CA -0.382 57.628 58.200 -0.315 0.000 0.959 61 S CB 1.177 64.308 63.200 -0.114 0.000 1.301 61 S HN -0.543 7.787 8.310 -0.255 -0.173 0.550 62 A N -0.444 122.392 122.820 0.025 0.000 2.532 62 A HA 0.080 4.627 4.320 0.379 0.000 0.273 62 A C -0.924 176.793 177.584 0.220 0.000 1.342 62 A CA 0.362 52.528 52.037 0.216 0.000 0.929 62 A CB -0.527 18.549 19.000 0.127 0.000 1.051 62 A HN 0.247 8.392 8.150 -0.009 0.000 0.521 63 K N -1.870 118.645 120.400 0.192 0.000 2.644 63 K HA 0.363 4.866 4.320 -0.015 -0.193 0.198 63 K C -1.336 175.411 176.600 0.246 0.000 1.113 63 K CA -0.760 55.602 56.287 0.124 0.000 1.073 63 K CB 1.294 33.818 32.500 0.040 0.000 0.811 63 K HN -0.777 7.589 8.250 0.156 -0.023 0.508 64 G N -0.992 108.051 108.800 0.404 0.000 2.609 64 G HA2 0.287 4.529 3.960 0.304 0.000 0.308 64 G HA3 0.287 4.480 3.960 0.308 -0.048 0.308 64 G C -1.139 174.048 174.900 0.478 0.000 1.369 64 G CA -0.666 44.658 45.100 0.373 0.000 0.958 64 G HN -0.862 7.643 8.290 0.487 0.077 0.499 65 Y N 7.552 128.006 120.300 0.257 0.000 2.014 65 Y HA -0.443 4.162 4.550 0.089 -0.001 0.270 65 Y C 1.032 177.027 175.900 0.157 0.000 1.145 65 Y CA 2.945 61.140 58.100 0.159 0.000 1.106 65 Y CB 0.178 38.735 38.460 0.162 0.000 0.968 65 Y HN -0.334 8.357 8.280 0.492 -0.115 0.484 66 Y N -2.347 118.107 120.300 0.258 0.000 1.977 66 Y HA -0.657 4.229 4.550 0.559 0.000 0.264 66 Y C 1.767 177.840 175.900 0.289 0.000 1.167 66 Y CA 4.587 62.897 58.100 0.349 0.000 1.102 66 Y CB -0.342 38.257 38.460 0.232 0.000 0.948 66 Y HN 0.051 8.701 8.280 0.616 0.000 0.489 67 H N -0.295 119.015 119.070 0.399 0.000 2.517 67 H HA -0.559 4.429 4.556 0.260 -0.277 0.292 67 H C 1.981 177.321 175.328 0.021 0.000 1.062 67 H CA 3.431 59.605 56.048 0.209 0.000 1.117 67 H CB -0.315 29.540 29.762 0.155 0.000 1.415 67 H HN 0.098 8.742 8.280 0.608 0.000 0.631 68 A N -3.816 118.812 122.820 -0.320 0.000 2.093 68 A HA -0.420 3.563 4.320 -0.561 0.000 0.222 68 A C 1.611 178.885 177.584 -0.517 0.000 1.162 68 A CA 3.039 54.789 52.037 -0.478 0.000 0.655 68 A CB -0.609 18.067 19.000 -0.539 0.000 0.805 68 A HN -0.202 8.040 8.150 0.153 0.000 0.461 69 M N -4.981 114.289 119.600 -0.550 0.000 2.466 69 M HA -0.211 3.824 4.480 -0.741 0.000 0.265 69 M C 1.456 177.202 176.300 -0.924 0.000 1.122 69 M CA 2.576 57.382 55.300 -0.824 0.000 1.157 69 M CB 0.509 32.468 32.600 -1.067 0.000 1.352 69 M HN -0.292 7.591 8.290 -0.397 0.169 0.464 70 H N -3.326 115.517 119.070 -0.378 0.000 2.740 70 H HA 0.137 4.527 4.556 -0.277 0.000 0.265 70 H C 0.274 175.493 175.328 -0.182 0.000 0.978 70 H CA 0.787 56.670 56.048 -0.275 0.000 1.198 70 H CB 0.942 30.530 29.762 -0.290 0.000 1.467 70 H HN 0.497 8.381 8.280 -0.326 0.200 0.511 71 D N 1.069 121.361 120.400 -0.180 0.000 2.329 71 D HA 0.098 4.708 4.640 -0.049 0.000 0.246 71 D C 0.028 176.217 176.300 -0.186 0.000 1.111 71 D CA 0.588 54.474 54.000 -0.190 0.000 0.941 71 D CB 1.522 42.016 40.800 -0.509 0.000 1.169 71 D HN 0.254 8.333 8.370 -0.302 0.109 0.441 72 K N 1.263 121.602 120.400 -0.102 0.000 2.309 72 K HA 0.221 4.483 4.320 -0.096 0.000 0.210 72 K C 2.023 178.583 176.600 -0.065 0.000 1.114 72 K CA 1.384 57.624 56.287 -0.077 0.000 0.912 72 K CB 1.157 33.636 32.500 -0.035 0.000 1.198 72 K HN 0.218 8.433 8.250 -0.058 0.000 0.471 73 G N 1.570 110.348 108.800 -0.036 0.000 3.084 73 G HA2 -0.021 3.916 3.960 -0.038 0.000 0.254 73 G HA3 -0.021 3.932 3.960 -0.011 0.000 0.254 73 G C -0.696 174.185 174.900 -0.032 0.000 0.834 73 G CA 0.012 45.095 45.100 -0.029 0.000 1.999 73 G HN 0.019 8.297 8.290 -0.021 0.000 0.611 74 T N -1.494 113.017 114.554 -0.071 0.000 2.944 74 T HA 0.240 4.608 4.350 0.031 0.000 0.284 74 T C 0.068 174.654 174.700 -0.190 0.000 1.010 74 T CA -2.037 60.022 62.100 -0.068 0.000 1.025 74 T CB 2.561 71.355 68.868 -0.124 0.000 1.079 74 T HN -0.139 7.969 8.240 -0.084 0.082 0.516 75 K N 1.374 121.599 120.400 -0.292 0.000 2.207 75 K HA -0.303 3.630 4.320 -0.644 0.000 0.208 75 K C -0.752 175.077 176.600 -1.284 0.000 1.046 75 K CA 1.976 57.782 56.287 -0.801 0.000 0.929 75 K CB -0.065 31.918 32.500 -0.863 0.000 0.720 75 K HN 0.371 8.535 8.250 -0.143 0.000 0.463 76 F N -7.069 112.818 119.950 -0.105 0.000 2.692 76 F HA 0.058 4.563 4.527 -0.038 0.000 0.320 76 F C -1.481 174.282 175.800 -0.062 0.000 1.123 76 F CA -2.031 55.932 58.000 -0.062 0.000 0.961 76 F CB 3.917 42.896 39.000 -0.036 0.000 1.383 76 F HN -0.994 7.162 8.300 -0.183 0.034 0.483 77 K N 2.619 123.120 120.400 0.169 0.000 2.382 77 K HA 0.033 4.359 4.320 0.011 0.000 0.286 77 K C -0.544 176.051 176.600 -0.009 0.000 1.062 77 K CA 0.383 56.701 56.287 0.051 0.000 1.000 77 K CB -0.934 31.605 32.500 0.064 0.000 0.954 77 K HN -0.180 8.404 8.250 0.241 -0.189 0.470 78 S N 2.961 118.605 115.700 -0.093 0.000 2.640 78 S HA 0.097 4.441 4.470 -0.209 0.000 0.262 78 S C 1.320 175.748 174.600 -0.287 0.000 1.232 78 S CA -0.564 57.508 58.200 -0.214 0.000 0.988 78 S CB 1.124 64.155 63.200 -0.282 0.000 1.034 78 S HN -0.281 7.975 8.310 -0.091 0.000 0.569 79 C N 0.305 119.337 119.300 -0.446 0.000 2.491 79 C HA -0.269 3.845 4.460 -0.576 0.000 0.283 79 C C 2.212 176.766 174.990 -0.727 0.000 1.238 79 C CA 3.802 62.442 59.018 -0.630 0.000 1.735 79 C CB -1.678 25.633 27.740 -0.715 0.000 2.080 79 C HN 0.184 8.124 8.230 -0.485 0.000 0.463 80 V N -0.776 118.795 119.914 -0.572 0.000 2.626 80 V HA -0.271 3.696 4.120 -0.254 0.000 0.252 80 V C 2.514 178.528 176.094 -0.132 0.000 1.067 80 V CA 4.514 66.629 62.300 -0.308 0.000 1.081 80 V CB -0.829 30.844 31.823 -0.250 0.000 0.686 80 V HN 0.505 8.219 8.190 -0.605 0.112 0.468 81 G N -0.239 108.458 108.800 -0.172 0.000 2.402 81 G HA2 -0.313 3.613 3.960 -0.057 0.000 0.216 81 G HA3 -0.313 3.666 3.960 -0.111 -0.085 0.216 81 G C 0.833 175.718 174.900 -0.026 0.000 1.162 81 G CA 2.282 47.330 45.100 -0.088 0.000 0.777 81 G HN 0.058 8.167 8.290 -0.262 0.024 0.539 82 C N 1.467 120.752 119.300 -0.025 0.000 2.481 82 C HA -0.230 4.261 4.460 0.053 0.000 0.275 82 C C 1.533 176.632 174.990 0.182 0.000 1.419 82 C CA 1.831 60.890 59.018 0.069 0.000 1.773 82 C CB -2.293 25.492 27.740 0.074 0.000 1.862 82 C HN 0.254 8.294 8.230 -0.108 0.126 0.530 83 H N 1.390 120.440 119.070 -0.033 0.000 2.294 83 H HA -0.289 4.259 4.556 -0.013 0.000 0.306 83 H C 1.964 177.279 175.328 -0.023 0.000 1.065 83 H CA 2.575 58.607 56.048 -0.027 0.000 1.343 83 H CB 0.436 30.170 29.762 -0.047 0.000 1.396 83 H HN -0.326 7.871 8.280 0.132 0.163 0.506 84 L N -2.541 118.753 121.223 0.118 0.000 2.189 84 L HA -0.336 4.029 4.340 0.042 0.000 0.214 84 L C 1.731 178.620 176.870 0.032 0.000 1.097 84 L CA 3.134 58.005 54.840 0.051 0.000 0.764 84 L CB 0.028 42.108 42.059 0.036 0.000 0.900 84 L HN 0.312 8.512 8.230 0.126 0.106 0.436 85 E N -3.134 117.089 120.200 0.038 0.000 2.127 85 E HA -0.060 4.300 4.350 0.017 0.000 0.191 85 E C 2.422 179.034 176.600 0.019 0.000 0.964 85 E CA 2.276 58.690 56.400 0.025 0.000 0.832 85 E CB 0.188 29.904 29.700 0.027 0.000 0.790 85 E HN -0.638 7.717 8.360 0.057 0.038 0.465 86 T N 1.987 116.557 114.554 0.027 0.000 3.098 86 T HA -0.267 4.086 4.350 0.004 0.000 0.266 86 T C 0.016 174.698 174.700 -0.030 0.000 1.145 86 T CA 2.728 64.828 62.100 0.000 0.000 1.092 86 T CB -0.205 68.665 68.868 0.004 0.000 0.908 86 T HN 0.222 8.300 8.240 0.054 0.194 0.526 87 A N -2.451 120.355 122.820 -0.025 0.000 1.984 87 A HA 0.029 4.317 4.320 -0.053 0.000 0.214 87 A C -0.141 177.431 177.584 -0.020 0.000 1.173 87 A CA 0.341 52.357 52.037 -0.034 0.000 0.673 87 A CB 0.602 19.586 19.000 -0.027 0.000 0.830 87 A HN -0.666 7.396 8.150 -0.006 0.085 0.453 88 G N -0.446 108.348 108.800 -0.010 0.000 2.354 88 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.278 88 G HA3 -0.343 3.612 3.960 -0.008 0.000 0.278 88 G C -0.020 174.876 174.900 -0.007 0.000 0.953 88 G CA 0.398 45.494 45.100 -0.006 0.000 1.346 88 G HN -0.662 7.527 8.290 -0.005 0.098 0.467 89 A N 1.723 124.541 122.820 -0.003 0.000 2.364 89 A HA -0.403 3.917 4.320 -0.001 0.000 0.288 89 A C -1.172 176.408 177.584 -0.006 0.000 1.433 89 A CA 1.323 53.358 52.037 -0.003 0.000 0.757 89 A CB -0.567 18.432 19.000 -0.002 0.000 1.098 89 A HN 0.329 8.479 8.150 -0.001 0.000 0.380 90 D N -1.271 119.123 120.400 -0.010 0.000 2.404 90 D HA 0.075 4.708 4.640 -0.012 0.000 0.267 90 D C -0.240 176.052 176.300 -0.013 0.000 1.194 90 D CA -1.216 52.776 54.000 -0.014 0.000 0.910 90 D CB -0.016 40.771 40.800 -0.021 0.000 1.090 90 D HN -0.390 7.974 8.370 -0.010 0.000 0.511 91 A N 5.260 128.076 122.820 -0.008 0.000 2.067 91 A HA -0.465 3.854 4.320 -0.002 0.000 0.224 91 A C 0.874 178.453 177.584 -0.009 0.000 1.172 91 A CA 2.991 55.025 52.037 -0.005 0.000 0.662 91 A CB -0.231 18.768 19.000 -0.003 0.000 0.814 91 A HN 0.646 8.792 8.150 -0.006 0.000 0.468 92 A N -2.736 120.075 122.820 -0.015 0.000 1.898 92 A HA -0.190 4.121 4.320 -0.015 0.000 0.214 92 A C 1.996 179.561 177.584 -0.031 0.000 1.183 92 A CA 2.613 54.638 52.037 -0.020 0.000 0.622 92 A CB -0.565 18.422 19.000 -0.021 0.000 0.824 92 A HN -0.040 8.268 8.150 -0.015 -0.167 0.444 93 K N -1.888 118.489 120.400 -0.038 0.000 2.228 93 K HA -0.196 4.436 4.320 -0.079 -0.359 0.202 93 K C 2.379 178.946 176.600 -0.056 0.000 1.051 93 K CA 2.701 58.951 56.287 -0.062 0.000 0.960 93 K CB -0.007 32.457 32.500 -0.061 0.000 0.743 93 K HN -0.012 8.493 8.250 -0.032 -0.274 0.458 94 K N -1.432 118.951 120.400 -0.028 0.000 2.228 94 K HA -0.198 4.118 4.320 -0.006 0.000 0.202 94 K C 1.338 177.939 176.600 0.002 0.000 1.051 94 K CA 2.827 59.109 56.287 -0.008 0.000 0.960 94 K CB 0.182 32.683 32.500 0.001 0.000 0.743 94 K HN 0.475 8.482 8.250 -0.023 0.230 0.458 95 K N -2.752 117.645 120.400 -0.004 0.000 2.361 95 K HA -0.127 4.206 4.320 0.022 0.000 0.196 95 K C 1.471 178.074 176.600 0.005 0.000 1.039 95 K CA 2.452 58.745 56.287 0.009 0.000 1.001 95 K CB -0.352 32.151 32.500 0.005 0.000 0.795 95 K HN -0.542 7.573 8.250 -0.012 0.128 0.495 96 E N -0.788 119.398 120.200 -0.024 0.000 2.162 96 E HA -0.054 4.338 4.350 -0.016 -0.052 0.193 96 E C 2.094 178.649 176.600 -0.075 0.000 0.953 96 E CA 1.770 58.145 56.400 -0.043 0.000 0.849 96 E CB 0.254 29.912 29.700 -0.071 0.000 0.810 96 E HN -0.605 7.582 8.360 -0.036 0.152 0.470 97 L N -0.539 120.600 121.223 -0.140 0.000 2.034 97 L HA -0.094 3.820 4.340 -0.711 0.000 0.203 97 L C 2.323 179.308 176.870 0.192 0.000 1.074 97 L CA 3.585 58.255 54.840 -0.285 0.000 0.748 97 L CB 0.060 41.901 42.059 -0.363 0.000 0.905 97 L HN 0.763 8.802 8.230 -0.118 0.121 0.439 98 T N -6.143 108.471 114.554 0.101 0.000 3.060 98 T HA -0.023 4.403 4.350 0.126 0.000 0.249 98 T C 0.724 175.476 174.700 0.087 0.000 1.079 98 T CA -0.328 61.837 62.100 0.107 0.000 1.013 98 T CB -0.323 68.589 68.868 0.073 0.000 0.975 98 T HN -0.773 7.488 8.240 0.034 0.000 0.518 99 G N 1.671 110.513 108.800 0.070 0.000 2.248 99 G HA2 -0.155 3.847 3.960 0.069 0.000 0.260 99 G HA3 -0.155 4.040 3.960 0.060 -0.199 0.260 99 G C 0.392 175.367 174.900 0.125 0.000 1.214 99 G CA 0.019 45.164 45.100 0.076 0.000 0.979 99 G HN -0.744 7.473 8.290 0.051 0.104 0.454 100 C N 4.481 123.873 119.300 0.152 0.000 2.587 100 C HA -0.060 4.686 4.460 0.476 0.000 0.282 100 C C 1.690 176.823 174.990 0.239 0.000 1.277 100 C CA 0.721 59.908 59.018 0.283 0.000 1.702 100 C CB 0.255 28.100 27.740 0.175 0.000 2.113 100 C HN 0.366 8.663 8.230 0.113 0.000 0.490 101 K N 0.285 120.750 120.400 0.107 0.000 2.446 101 K HA 0.045 4.394 4.320 0.050 0.000 0.203 101 K C 0.156 176.798 176.600 0.069 0.000 1.027 101 K CA 0.933 57.257 56.287 0.061 0.000 1.166 101 K CB -0.139 32.372 32.500 0.018 0.000 0.869 101 K HN -0.015 8.286 8.250 0.085 0.000 0.504 102 G N -1.611 107.239 108.800 0.084 0.000 5.414 102 G HA2 0.204 4.197 3.960 0.054 0.000 0.202 102 G HA3 0.204 4.191 3.960 0.044 0.000 0.202 102 G C -1.378 173.555 174.900 0.055 0.000 0.727 102 G CA -0.180 44.954 45.100 0.058 0.000 0.670 102 G HN -0.117 8.156 8.290 0.107 0.081 0.442 103 S N -0.558 115.186 115.700 0.073 0.000 3.379 103 S HA 0.623 5.171 4.470 0.025 -0.063 0.273 103 S C -0.551 174.072 174.600 0.037 0.000 1.027 103 S CA -1.459 56.768 58.200 0.045 0.000 1.098 103 S CB 2.277 65.510 63.200 0.055 0.000 1.317 103 S HN -0.794 7.580 8.310 0.107 0.000 0.715 104 K N -1.212 119.200 120.400 0.020 0.000 2.335 104 K HA 0.301 4.632 4.320 0.019 0.000 0.195 104 K C 2.052 178.667 176.600 0.026 0.000 1.058 104 K CA 0.854 57.152 56.287 0.018 0.000 0.988 104 K CB 0.418 32.915 32.500 -0.006 0.000 0.880 104 K HN 0.078 8.230 8.250 0.013 0.105 0.513 105 C N -1.852 117.449 119.300 0.002 0.000 2.464 105 C HA -0.079 4.350 4.460 -0.051 0.000 0.278 105 C C 0.176 175.031 174.990 -0.225 0.000 1.375 105 C CA 0.667 59.614 59.018 -0.119 0.000 1.761 105 C CB -0.329 27.295 27.740 -0.194 0.000 1.944 105 C HN -0.418 7.822 8.230 0.017 0.000 0.509 106 H N 0.022 119.119 119.070 0.045 0.000 2.355 106 H HA 0.297 4.875 4.556 0.037 0.000 0.232 106 H C -0.770 174.579 175.328 0.034 0.000 1.422 106 H CA -2.230 53.840 56.048 0.038 0.000 1.261 106 H CB -0.500 29.284 29.762 0.037 0.000 1.595 106 H HN -0.555 7.730 8.280 0.052 0.026 0.529 107 S N 0.000 115.785 115.700 0.142 0.000 2.498 107 S HA 0.000 4.516 4.470 0.076 0.000 0.327 107 S CA 0.000 58.254 58.200 0.090 0.000 1.107 107 S CB 0.000 63.240 63.200 0.066 0.000 0.593 107 S HN 0.000 8.383 8.310 0.121 0.000 0.517