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 1fp0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGSHHHHHH GSDIIDEFGT LDDSATICRV CQKPGDLVMC NQCEFCFHLD DATA SEQUENCE CHLPALQDVP GEEWSCSLCH VLPDLKEEDV DLQACKLN 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 4.495 4.480 0.025 0.000 0.227 1 M C 0.000 176.322 176.300 0.037 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.621 32.600 0.034 0.000 1.302 2 R N -0.355 120.170 120.500 0.042 0.000 3.055 2 R HA 0.256 4.634 4.340 0.063 0.000 0.231 2 R C -0.215 176.108 176.300 0.040 0.000 1.443 2 R CA -0.528 55.604 56.100 0.053 0.000 1.063 2 R CB 1.188 31.528 30.300 0.067 0.000 1.514 2 R HN -0.247 8.046 8.270 0.038 0.000 0.510 3 G N 0.008 108.829 108.800 0.035 0.000 4.032 3 G HA2 0.068 4.035 3.960 0.013 0.000 0.209 3 G HA3 0.068 4.032 3.960 0.007 0.000 0.209 3 G C -0.217 174.673 174.900 -0.017 0.000 1.510 3 G CA 0.696 45.802 45.100 0.009 0.000 0.955 3 G HN 0.298 8.620 8.290 0.052 0.000 0.583 4 S N -1.781 113.892 115.700 -0.045 0.000 2.885 4 S HA 0.196 4.631 4.470 -0.058 0.000 0.238 4 S C -0.219 174.303 174.600 -0.130 0.000 0.766 4 S CA 0.218 58.360 58.200 -0.097 0.000 1.089 4 S CB 0.202 63.314 63.200 -0.147 0.000 1.396 4 S HN -0.143 8.150 8.310 -0.028 0.000 0.509 5 H N 0.693 119.737 119.070 -0.044 0.000 2.551 5 H HA 0.093 4.611 4.556 -0.064 0.000 0.271 5 H C 0.595 175.868 175.328 -0.092 0.000 0.984 5 H CA 0.499 56.497 56.048 -0.083 0.000 1.164 5 H CB 0.637 30.320 29.762 -0.133 0.000 1.437 5 H HN 0.104 8.438 8.280 0.091 0.000 0.550 6 H N -0.544 118.603 119.070 0.128 0.000 3.400 6 H HA 0.037 4.683 4.556 0.150 0.000 0.251 6 H C -0.431 175.024 175.328 0.213 0.000 1.040 6 H CA -0.205 55.925 56.048 0.137 0.000 1.175 6 H CB 1.107 30.921 29.762 0.087 0.000 1.487 6 H HN -0.133 8.186 8.280 0.176 0.066 0.505 7 H N -0.882 118.299 119.070 0.185 0.000 2.820 7 H HA -0.344 4.397 4.556 0.310 0.000 0.295 7 H C -1.353 174.158 175.328 0.306 0.000 1.187 7 H CA 0.475 56.667 56.048 0.241 0.000 1.144 7 H CB -1.645 28.217 29.762 0.166 0.000 1.354 7 H HN -0.132 8.265 8.280 0.195 0.000 0.395 8 H N -6.669 112.524 119.070 0.205 0.000 2.881 8 H HA -0.334 4.187 4.556 -0.058 0.000 0.307 8 H C -1.710 173.610 175.328 -0.014 0.000 1.064 8 H CA 2.180 58.227 56.048 -0.001 0.000 1.094 8 H CB -0.340 29.396 29.762 -0.044 0.000 1.048 8 H HN -0.247 7.961 8.280 -0.092 0.017 0.783 9 H N -1.788 117.352 119.070 0.117 0.000 4.270 9 H HA 0.191 4.748 4.556 0.002 0.000 0.426 9 H C -0.658 174.692 175.328 0.036 0.000 1.388 9 H CA -0.776 55.294 56.048 0.037 0.000 0.906 9 H CB 0.424 30.194 29.762 0.015 0.000 1.117 9 H HN 0.035 7.879 8.280 -0.727 0.000 0.791 10 H N 0.684 119.932 119.070 0.295 0.000 2.497 10 H HA -0.218 4.386 4.556 0.079 0.000 0.294 10 H C 0.776 176.131 175.328 0.046 0.000 1.056 10 H CA 1.809 57.951 56.048 0.156 0.000 1.124 10 H CB 0.387 30.266 29.762 0.194 0.000 1.407 10 H HN 0.233 8.926 8.280 0.688 0.000 0.617 11 G N -4.052 104.892 108.800 0.241 0.000 2.531 11 G HA2 0.157 4.131 3.960 0.023 0.000 0.313 11 G HA3 0.157 4.175 3.960 0.097 0.000 0.313 11 G C -2.522 172.290 174.900 -0.146 0.000 1.238 11 G CA -0.543 44.586 45.100 0.049 0.000 0.994 11 G HN 0.160 8.745 8.290 0.492 0.000 0.493 12 S N -1.006 114.655 115.700 -0.065 0.000 2.542 12 S HA 0.240 4.618 4.470 -0.154 0.000 0.245 12 S C -1.121 173.491 174.600 0.020 0.000 1.325 12 S CA -1.238 56.930 58.200 -0.053 0.000 1.176 12 S CB -0.666 62.532 63.200 -0.003 0.000 1.045 12 S HN -0.083 8.217 8.310 -0.016 0.000 0.481 13 D N 3.991 124.421 120.400 0.050 0.000 1.083 13 D HA -0.101 4.572 4.640 0.055 0.000 0.827 13 D C 0.495 176.845 176.300 0.082 0.000 0.597 13 D CA 0.225 54.261 54.000 0.061 0.000 1.220 13 D CB -0.160 40.667 40.800 0.044 0.000 1.950 13 D HN 0.371 8.780 8.370 0.065 0.000 0.370 14 I N -1.114 119.524 120.570 0.112 0.000 4.053 14 I HA -0.438 3.798 4.170 0.111 0.000 0.131 14 I C -1.760 174.391 176.117 0.057 0.000 0.700 14 I CA 0.844 62.202 61.300 0.098 0.000 1.256 14 I CB 0.326 38.383 38.000 0.096 0.000 1.209 14 I HN -0.180 8.109 8.210 0.132 0.000 0.193 15 I N -1.404 119.196 120.570 0.050 0.000 8.741 15 I HA -0.292 3.902 4.170 0.041 0.000 0.126 15 I C -1.213 174.940 176.117 0.061 0.000 1.837 15 I CA 0.572 61.897 61.300 0.041 0.000 2.078 15 I CB 0.130 38.135 38.000 0.008 0.000 3.843 15 I HN -0.376 7.746 8.210 0.053 0.120 0.182 16 D N 5.346 125.795 120.400 0.080 0.000 2.414 16 D HA 0.115 4.795 4.640 0.068 0.000 0.251 16 D C -0.041 176.329 176.300 0.118 0.000 1.252 16 D CA -0.550 53.501 54.000 0.085 0.000 0.999 16 D CB 0.598 41.446 40.800 0.080 0.000 1.093 16 D HN -0.265 8.156 8.370 0.084 0.000 0.515 17 E N -0.370 119.889 120.200 0.097 0.000 2.529 17 E HA -0.258 4.158 4.350 0.109 0.000 0.259 17 E C -1.573 175.128 176.600 0.169 0.000 0.966 17 E CA 1.205 57.670 56.400 0.107 0.000 0.937 17 E CB -0.160 29.574 29.700 0.057 0.000 0.923 17 E HN 0.092 8.496 8.360 0.073 0.000 0.468 18 F N 4.088 124.046 119.950 0.013 0.000 2.546 18 F HA 0.075 4.609 4.527 0.013 0.000 0.320 18 F C 0.047 175.855 175.800 0.013 0.000 1.076 18 F CA -0.107 57.901 58.000 0.013 0.000 0.928 18 F CB 1.911 40.919 39.000 0.014 0.000 1.189 18 F HN -0.052 8.398 8.300 0.250 0.000 0.465 19 G N 4.720 113.094 108.800 -0.710 0.000 3.031 19 G HA2 -0.201 3.513 3.960 -0.410 0.000 0.198 19 G HA3 -0.201 3.675 3.960 -0.140 0.000 0.198 19 G C 0.040 174.761 174.900 -0.298 0.000 1.242 19 G CA -0.284 44.593 45.100 -0.372 0.000 0.878 19 G HN 0.068 7.553 8.290 -1.342 0.000 0.493 20 T N -0.321 114.108 114.554 -0.209 0.000 3.728 20 T HA -0.351 3.940 4.350 -0.097 0.000 0.355 20 T C -0.721 173.912 174.700 -0.112 0.000 0.760 20 T CA 1.900 63.915 62.100 -0.142 0.000 1.841 20 T CB -0.807 67.958 68.868 -0.172 0.000 1.853 20 T HN 0.182 8.318 8.240 -0.173 0.000 0.743 21 L N -1.697 119.471 121.223 -0.092 0.000 3.099 21 L HA 0.218 4.521 4.340 -0.062 0.000 0.165 21 L C -0.327 176.518 176.870 -0.043 0.000 1.151 21 L CA 0.327 55.127 54.840 -0.066 0.000 0.878 21 L CB 0.950 42.968 42.059 -0.069 0.000 1.615 21 L HN -0.289 7.860 8.230 -0.090 0.026 0.545 22 D N -2.148 118.233 120.400 -0.032 0.000 2.342 22 D HA 0.046 4.670 4.640 -0.026 0.000 0.284 22 D C -0.402 175.889 176.300 -0.016 0.000 1.198 22 D CA 0.482 54.470 54.000 -0.020 0.000 1.061 22 D CB 0.587 41.385 40.800 -0.004 0.000 1.130 22 D HN -0.458 7.893 8.370 -0.032 0.000 0.541 23 D N -4.237 116.158 120.400 -0.008 0.000 3.039 23 D HA -0.362 4.283 4.640 0.008 0.000 0.222 23 D C -1.815 174.484 176.300 -0.003 0.000 1.179 23 D CA 1.793 55.793 54.000 0.001 0.000 0.880 23 D CB -0.488 40.316 40.800 0.008 0.000 1.115 23 D HN 0.393 8.757 8.370 -0.011 0.000 0.416 24 S N -5.312 110.381 115.700 -0.011 0.000 2.683 24 S HA -0.093 4.374 4.470 -0.006 0.000 0.264 24 S C -1.461 173.127 174.600 -0.019 0.000 1.066 24 S CA -0.547 57.646 58.200 -0.012 0.000 0.846 24 S CB 1.498 64.691 63.200 -0.013 0.000 1.114 24 S HN -0.694 7.550 8.310 -0.017 0.056 0.476 25 A N 0.579 123.388 122.820 -0.019 0.000 5.553 25 A HA -0.187 4.119 4.320 -0.022 0.000 0.268 25 A C -0.379 177.189 177.584 -0.027 0.000 2.171 25 A CA 0.998 53.020 52.037 -0.024 0.000 0.714 25 A CB -1.754 17.228 19.000 -0.030 0.000 1.097 25 A HN 0.459 8.601 8.150 -0.014 0.000 0.349 26 T N -0.714 113.818 114.554 -0.037 0.000 2.608 26 T HA -0.188 4.136 4.350 -0.044 0.000 0.368 26 T C 0.078 174.756 174.700 -0.036 0.000 1.072 26 T CA 0.715 62.789 62.100 -0.044 0.000 1.085 26 T CB 0.499 69.330 68.868 -0.061 0.000 1.006 26 T HN 0.106 8.322 8.240 -0.039 0.000 0.547 27 I N -7.932 112.617 120.570 -0.035 0.000 3.002 27 I HA 0.333 4.503 4.170 -0.001 0.000 0.310 27 I C 0.410 176.527 176.117 -0.001 0.000 1.087 27 I CA -3.438 57.856 61.300 -0.009 0.000 1.017 27 I CB 2.542 40.542 38.000 0.001 0.000 1.226 27 I HN -0.255 7.926 8.210 -0.049 0.000 0.443 28 C N 2.461 121.800 119.300 0.064 0.000 2.446 28 C HA -0.209 4.351 4.460 0.100 -0.040 0.277 28 C C 0.477 175.526 174.990 0.098 0.000 1.275 28 C CA 1.536 60.639 59.018 0.142 0.000 1.727 28 C CB -0.722 27.259 27.740 0.400 0.000 2.010 28 C HN 0.312 8.596 8.230 0.090 0.000 0.486 29 R N -3.213 117.331 120.500 0.075 0.000 3.922 29 R HA -0.315 4.041 4.340 0.025 0.000 0.447 29 R C -0.865 175.477 176.300 0.070 0.000 1.035 29 R CA 1.791 57.912 56.100 0.034 0.000 1.289 29 R CB -1.487 28.789 30.300 -0.039 0.000 1.906 29 R HN 0.019 8.340 8.270 0.085 0.000 0.540 30 V N -3.986 116.009 119.914 0.134 0.000 3.497 30 V HA -0.072 4.114 4.120 0.110 0.000 0.272 30 V C -0.632 175.528 176.094 0.110 0.000 1.474 30 V CA 1.280 63.667 62.300 0.144 0.000 1.025 30 V CB 1.083 33.049 31.823 0.239 0.000 0.820 30 V HN 0.328 8.540 8.190 0.176 0.083 0.437 31 C N -4.626 114.741 119.300 0.112 0.000 4.698 31 C HA 0.158 4.633 4.460 0.025 0.000 0.490 31 C C -1.140 173.877 174.990 0.045 0.000 0.998 31 C CA 0.141 59.178 59.018 0.032 0.000 2.467 31 C CB 1.611 29.309 27.740 -0.070 0.000 3.193 31 C HN -0.315 8.016 8.230 0.168 0.000 0.390 32 Q N -0.685 119.199 119.800 0.140 0.000 2.511 32 Q HA 0.234 4.638 4.340 0.106 0.000 0.289 32 Q C -2.061 174.067 176.000 0.215 0.000 1.021 32 Q CA 0.092 56.000 55.803 0.175 0.000 0.785 32 Q CB 4.261 33.129 28.738 0.217 0.000 1.472 32 Q HN -0.550 7.870 8.270 0.251 0.000 0.411 33 K N -0.504 119.979 120.400 0.139 0.000 2.868 33 K HA 0.252 4.627 4.320 0.091 0.000 0.217 33 K C -1.702 174.936 176.600 0.064 0.000 1.712 33 K CA 0.964 57.305 56.287 0.090 0.000 1.134 33 K CB -0.539 31.996 32.500 0.059 0.000 2.040 33 K HN 0.217 8.536 8.250 0.116 0.000 0.487 34 P HA 0.061 4.499 4.420 0.029 0.000 0.238 34 P C -1.072 176.257 177.300 0.049 0.000 1.714 34 P CA -0.004 63.120 63.100 0.040 0.000 0.908 34 P CB -1.769 29.950 31.700 0.031 0.000 1.893 35 G N 0.515 109.353 108.800 0.064 0.000 2.270 35 G HA2 -0.186 3.806 3.960 0.054 0.000 0.295 35 G HA3 -0.186 3.816 3.960 0.071 0.000 0.295 35 G C -2.494 172.473 174.900 0.112 0.000 1.732 35 G CA -0.174 44.969 45.100 0.072 0.000 0.909 35 G HN -0.515 7.718 8.290 0.066 0.097 0.730 36 D N -1.147 119.309 120.400 0.092 0.000 4.066 36 D HA -0.354 4.337 4.640 0.085 0.000 0.224 36 D C -1.545 174.797 176.300 0.069 0.000 1.024 36 D CA 1.309 55.385 54.000 0.125 0.000 1.202 36 D CB -0.358 40.555 40.800 0.189 0.000 0.747 36 D HN 0.031 8.441 8.370 0.067 0.000 0.377 37 L N 1.441 122.564 121.223 -0.166 0.000 2.849 37 L HA 0.222 3.424 4.340 -1.896 0.000 0.256 37 L C -2.527 174.187 176.870 -0.260 0.000 0.951 37 L CA -0.228 54.219 54.840 -0.656 0.000 1.003 37 L CB 1.968 43.820 42.059 -0.345 0.000 1.408 37 L HN 0.003 8.195 8.230 -0.064 0.000 0.463 38 V N 1.002 120.848 119.914 -0.114 0.000 2.461 38 V HA 0.329 4.501 4.120 0.086 0.000 0.275 38 V C -1.930 174.288 176.094 0.206 0.000 1.047 38 V CA -0.792 61.600 62.300 0.154 0.000 0.955 38 V CB 1.627 33.636 31.823 0.310 0.000 0.988 38 V HN 0.233 8.304 8.190 -0.199 0.000 0.471 39 M N 6.236 125.867 119.600 0.051 0.000 2.371 39 M HA 0.241 4.650 4.480 -0.267 -0.089 0.301 39 M C -0.868 175.326 176.300 -0.175 0.000 1.173 39 M CA -0.825 54.395 55.300 -0.133 0.000 1.020 39 M CB 2.960 35.504 32.600 -0.094 0.000 1.490 39 M HN -0.262 8.148 8.290 0.049 -0.091 0.485 40 C N 2.930 122.027 119.300 -0.338 0.000 2.227 40 C HA 0.279 4.681 4.460 -0.230 -0.080 0.333 40 C C 0.735 175.638 174.990 -0.145 0.000 1.145 40 C CA -2.132 56.717 59.018 -0.282 0.000 1.643 40 C CB -1.293 26.222 27.740 -0.375 0.000 2.185 40 C HN 0.271 8.197 8.230 -0.347 0.096 0.497 41 N N 6.969 125.612 118.700 -0.096 0.000 2.626 41 N HA -0.198 4.505 4.740 -0.060 0.000 0.193 41 N C 0.114 175.581 175.510 -0.072 0.000 1.213 41 N CA 1.888 54.898 53.050 -0.066 0.000 0.914 41 N CB -0.316 38.149 38.487 -0.036 0.000 0.994 41 N HN 0.585 8.988 8.380 -0.077 -0.070 0.447 42 Q N -2.611 117.131 119.800 -0.096 0.000 2.352 42 Q HA 0.124 4.421 4.340 -0.071 0.000 0.212 42 Q C -0.350 175.607 176.000 -0.072 0.000 0.888 42 Q CA 1.201 56.952 55.803 -0.087 0.000 0.934 42 Q CB 1.330 29.998 28.738 -0.116 0.000 1.093 42 Q HN -0.157 7.940 8.270 -0.126 0.098 0.523 43 C N -4.021 115.240 119.300 -0.066 0.000 3.292 43 C HA 0.108 4.545 4.460 -0.038 0.000 0.171 43 C C -1.272 173.694 174.990 -0.040 0.000 2.630 43 C CA -0.084 58.911 59.018 -0.038 0.000 0.971 43 C CB 2.474 30.209 27.740 -0.008 0.000 1.277 43 C HN -0.515 7.667 8.230 -0.080 0.000 0.698 44 E N -0.279 119.904 120.200 -0.029 0.000 3.194 44 E HA 0.001 4.302 4.350 -0.083 0.000 0.114 44 E C -1.999 174.532 176.600 -0.115 0.000 0.882 44 E CA -0.272 56.084 56.400 -0.073 0.000 1.545 44 E CB -0.132 29.523 29.700 -0.076 0.000 0.986 44 E HN 0.011 8.381 8.360 0.016 0.000 0.357 45 F N 1.371 121.171 119.950 -0.249 0.000 2.368 45 F HA 0.107 4.512 4.527 -0.203 0.000 0.315 45 F C -1.521 174.020 175.800 -0.432 0.000 1.145 45 F CA 1.591 59.398 58.000 -0.322 0.000 1.095 45 F CB 3.005 41.750 39.000 -0.426 0.000 1.286 45 F HN -0.747 7.564 8.300 0.017 0.000 0.530 46 C N 1.780 120.976 119.300 -0.174 0.000 2.781 46 C HA 0.187 4.493 4.460 -0.257 0.000 0.348 46 C C -1.698 173.353 174.990 0.102 0.000 1.051 46 C CA -0.741 58.183 59.018 -0.157 0.000 1.347 46 C CB 1.542 29.222 27.740 -0.101 0.000 1.846 46 C HN 0.534 8.700 8.230 -0.108 0.000 0.473 47 F N 1.498 121.626 119.950 0.298 0.000 3.117 47 F HA 0.780 5.658 4.527 0.584 0.000 0.345 47 F C -2.264 173.771 175.800 0.391 0.000 1.278 47 F CA -3.683 54.604 58.000 0.478 0.000 1.035 47 F CB 1.735 41.047 39.000 0.521 0.000 1.531 47 F HN 0.407 8.546 8.300 -0.269 0.000 0.515 48 H N -2.711 116.678 119.070 0.531 0.000 2.949 48 H HA 0.279 5.039 4.556 0.340 0.000 0.356 48 H C 0.722 176.001 175.328 -0.082 0.000 1.212 48 H CA -1.058 55.136 56.048 0.244 0.000 1.136 48 H CB 2.905 32.756 29.762 0.148 0.000 1.869 48 H HN -0.487 8.274 8.280 0.802 0.000 0.556 49 L N 0.277 121.493 121.223 -0.011 0.000 2.700 49 L HA -0.153 3.766 4.340 -0.701 0.000 0.240 49 L C -0.366 176.354 176.870 -0.250 0.000 1.162 49 L CA 1.961 56.602 54.840 -0.332 0.000 0.874 49 L CB -0.266 41.648 42.059 -0.242 0.000 1.001 49 L HN 0.606 8.898 8.230 0.103 0.000 0.447 50 D N -5.049 115.293 120.400 -0.096 0.000 2.525 50 D HA 0.081 4.647 4.640 -0.124 0.000 0.231 50 D C -0.592 175.672 176.300 -0.060 0.000 1.216 50 D CA -0.073 53.874 54.000 -0.089 0.000 0.813 50 D CB 1.599 42.366 40.800 -0.055 0.000 1.108 50 D HN -0.001 8.262 8.370 0.021 0.120 0.524 51 C N -0.759 118.536 119.300 -0.009 0.000 2.849 51 C HA 0.302 4.755 4.460 -0.013 0.000 0.271 51 C C -0.860 174.222 174.990 0.153 0.000 1.519 51 C CA -1.085 57.950 59.018 0.029 0.000 1.783 51 C CB 0.048 27.758 27.740 -0.051 0.000 2.869 51 C HN -0.466 7.674 8.230 0.029 0.107 0.527 52 H N 1.458 120.508 119.070 -0.032 0.000 2.312 52 H HA -0.049 4.611 4.556 0.174 0.000 0.327 52 H C -0.447 174.893 175.328 0.018 0.000 1.111 52 H CA 1.831 57.894 56.048 0.026 0.000 1.578 52 H CB 1.036 30.694 29.762 -0.174 0.000 1.494 52 H HN -0.060 8.189 8.280 0.060 0.067 0.583 53 L N -6.717 114.349 121.223 -0.262 0.000 2.654 53 L HA 0.604 4.852 4.340 -0.153 0.000 0.257 53 L C -2.324 174.474 176.870 -0.120 0.000 1.093 53 L CA -2.451 52.246 54.840 -0.238 0.000 0.903 53 L CB 0.136 41.957 42.059 -0.397 0.000 1.520 53 L HN -0.638 7.544 8.230 -0.081 0.000 0.402 54 P HA -0.054 4.328 4.420 -0.064 0.000 0.235 54 P C -1.422 175.844 177.300 -0.056 0.000 1.670 54 P CA 1.001 64.062 63.100 -0.064 0.000 1.017 54 P CB -2.052 29.617 31.700 -0.051 0.000 1.945 55 A N 0.799 123.587 122.820 -0.055 0.000 2.317 55 A HA 0.017 4.303 4.320 -0.057 0.000 0.225 55 A C -1.720 175.815 177.584 -0.081 0.000 2.493 55 A CA 0.672 52.684 52.037 -0.042 0.000 1.840 55 A CB 1.445 20.446 19.000 0.002 0.000 0.584 55 A HN 0.709 8.758 8.150 -0.063 0.064 0.821 56 L N -0.375 120.732 121.223 -0.194 0.000 2.637 56 L HA 0.356 4.303 4.340 -0.655 0.000 0.241 56 L C -1.341 175.259 176.870 -0.451 0.000 1.398 56 L CA -0.317 54.212 54.840 -0.518 0.000 0.895 56 L CB 0.093 41.751 42.059 -0.668 0.000 1.183 56 L HN -0.006 8.128 8.230 -0.160 0.000 0.497 57 Q N -1.936 117.675 119.800 -0.316 0.000 2.159 57 Q HA 0.169 4.371 4.340 -0.231 0.000 0.217 57 Q C -0.824 175.056 176.000 -0.199 0.000 0.818 57 Q CA -0.785 54.883 55.803 -0.225 0.000 1.008 57 Q CB 0.927 29.581 28.738 -0.140 0.000 1.148 57 Q HN -0.255 7.856 8.270 -0.265 0.000 0.491 58 D N -0.230 120.022 120.400 -0.247 0.000 2.468 58 D HA -0.014 4.571 4.640 -0.092 0.000 0.218 58 D C -0.498 175.724 176.300 -0.130 0.000 1.155 58 D CA -1.100 52.815 54.000 -0.142 0.000 0.924 58 D CB -0.911 39.835 40.800 -0.090 0.000 1.029 58 D HN -0.306 7.794 8.370 -0.358 0.055 0.515 59 V N -0.106 119.757 119.914 -0.085 0.000 2.339 59 V HA 0.363 4.459 4.120 -0.040 0.000 0.261 59 V C -0.502 175.602 176.094 0.017 0.000 1.058 59 V CA -3.922 58.356 62.300 -0.036 0.000 0.897 59 V CB -0.405 31.395 31.823 -0.038 0.000 1.052 59 V HN -0.517 7.626 8.190 -0.078 0.000 0.480 60 P HA 0.109 4.559 4.420 0.049 0.000 0.221 60 P C -0.569 176.771 177.300 0.066 0.000 1.155 60 P CA 0.310 63.450 63.100 0.067 0.000 0.812 60 P CB 0.725 32.485 31.700 0.100 0.000 0.801 61 G N -2.625 106.223 108.800 0.080 0.000 2.337 61 G HA2 -0.192 3.811 3.960 0.071 0.000 0.310 61 G HA3 -0.192 3.817 3.960 0.081 0.000 0.310 61 G C -2.078 172.883 174.900 0.103 0.000 1.534 61 G CA -0.496 44.654 45.100 0.082 0.000 0.982 61 G HN -0.693 7.653 8.290 0.094 0.000 0.672 62 E N -0.952 119.313 120.200 0.109 0.000 3.247 62 E HA -0.424 3.992 4.350 0.112 0.000 0.424 62 E C -0.976 175.691 176.600 0.112 0.000 1.544 62 E CA 2.009 58.473 56.400 0.108 0.000 1.208 62 E CB -0.475 29.283 29.700 0.096 0.000 1.473 62 E HN 0.314 8.741 8.360 0.111 0.000 0.472 63 E N 0.511 120.790 120.200 0.131 0.000 3.751 63 E HA 0.071 4.522 4.350 0.168 0.000 0.281 63 E C -0.448 176.326 176.600 0.290 0.000 1.086 63 E CA -1.150 55.364 56.400 0.191 0.000 1.579 63 E CB 0.843 30.649 29.700 0.177 0.000 1.666 63 E HN -0.139 8.292 8.360 0.119 0.000 0.655 64 W N 1.559 122.965 121.300 0.178 0.000 1.936 64 W HA -0.085 4.577 4.660 0.004 0.000 0.286 64 W C -0.737 175.837 176.519 0.092 0.000 0.911 64 W CA 2.218 59.621 57.345 0.098 0.000 1.083 64 W CB 0.938 30.450 29.460 0.087 0.000 1.169 64 W HN 0.033 8.575 8.180 0.603 0.000 0.486 65 S N -2.506 113.299 115.700 0.176 0.000 4.189 65 S HA -0.138 4.348 4.470 0.026 0.000 0.082 65 S C -1.040 173.315 174.600 -0.410 0.000 0.857 65 S CA -0.502 57.669 58.200 -0.048 0.000 0.856 65 S CB -0.271 63.027 63.200 0.163 0.000 0.873 65 S HN -0.375 7.861 8.310 -0.124 0.000 0.747 66 C N 0.274 119.293 119.300 -0.468 0.000 0.168 66 C HA -0.309 3.884 4.460 -0.444 0.000 0.017 66 C C -1.630 172.809 174.990 -0.918 0.000 0.171 66 C CA 1.267 59.971 59.018 -0.524 0.000 0.499 66 C CB -0.061 27.497 27.740 -0.304 0.000 3.212 66 C HN -0.020 8.083 8.230 -0.211 0.000 1.118 67 S N 2.739 118.011 115.700 -0.714 0.000 3.923 67 S HA 0.160 4.244 4.470 -0.642 0.000 0.280 67 S C -0.377 174.046 174.600 -0.294 0.000 1.070 67 S CA -0.545 57.269 58.200 -0.643 0.000 1.300 67 S CB 1.532 64.278 63.200 -0.757 0.000 1.322 67 S HN 0.201 8.192 8.310 -0.532 0.000 0.762 68 L N -1.135 119.997 121.223 -0.152 0.000 2.648 68 L HA 0.475 4.779 4.340 -0.061 0.000 0.238 68 L C 0.524 177.393 176.870 -0.002 0.000 1.316 68 L CA -1.302 53.525 54.840 -0.022 0.000 1.241 68 L CB -3.215 38.911 42.059 0.112 0.000 1.499 68 L HN 0.189 8.357 8.230 -0.103 0.000 0.411 69 C N 0.575 119.820 119.300 -0.092 0.000 2.440 69 C HA -0.150 4.324 4.460 0.024 0.000 0.278 69 C C 0.290 175.390 174.990 0.183 0.000 1.295 69 C CA 0.854 59.896 59.018 0.041 0.000 1.738 69 C CB -0.696 27.095 27.740 0.085 0.000 1.987 69 C HN -0.384 7.688 8.230 -0.161 0.061 0.492 70 H N -1.363 117.715 119.070 0.013 0.000 2.702 70 H HA -0.251 4.310 4.556 0.008 0.000 0.328 70 H C -0.936 174.413 175.328 0.036 0.000 1.111 70 H CA 0.169 56.230 56.048 0.021 0.000 1.109 70 H CB -1.066 28.712 29.762 0.025 0.000 1.606 70 H HN 0.305 8.541 8.280 -0.073 0.000 0.399 71 V N -3.864 116.099 119.914 0.082 0.000 2.776 71 V HA 0.213 4.387 4.120 0.091 0.000 0.332 71 V C -0.475 175.643 176.094 0.040 0.000 1.201 71 V CA -1.173 61.169 62.300 0.069 0.000 1.401 71 V CB -0.160 31.692 31.823 0.049 0.000 1.552 71 V HN -0.065 8.132 8.190 0.011 0.000 0.605 72 L N 2.570 123.828 121.223 0.057 0.000 2.654 72 L HA -0.009 4.340 4.340 0.015 0.000 0.271 72 L C -0.676 176.209 176.870 0.026 0.000 1.169 72 L CA -0.953 53.908 54.840 0.036 0.000 0.947 72 L CB -0.340 41.757 42.059 0.063 0.000 1.232 72 L HN -0.457 7.774 8.230 0.101 0.061 0.486 73 P HA 0.015 4.440 4.420 0.009 0.000 0.275 73 P C -1.194 176.110 177.300 0.008 0.000 1.276 73 P CA -0.245 62.859 63.100 0.007 0.000 0.782 73 P CB 0.178 31.878 31.700 -0.001 0.000 0.851 74 D N 2.993 123.398 120.400 0.009 0.000 2.407 74 D HA 0.078 4.723 4.640 0.008 0.000 0.208 74 D C 0.370 176.672 176.300 0.004 0.000 1.083 74 D CA 0.471 54.476 54.000 0.008 0.000 0.844 74 D CB 0.935 41.742 40.800 0.011 0.000 0.967 74 D HN 0.340 8.717 8.370 0.010 0.000 0.506 75 L N -1.168 120.056 121.223 0.003 0.000 3.229 75 L HA 0.226 4.566 4.340 0.000 0.000 0.286 75 L C -0.714 176.155 176.870 -0.002 0.000 1.239 75 L CA -0.143 54.697 54.840 0.000 0.000 1.035 75 L CB 0.914 42.973 42.059 -0.000 0.000 1.408 75 L HN -0.632 7.557 8.230 0.003 0.042 0.593 76 K N 1.407 121.806 120.400 -0.002 0.000 2.350 76 K HA 0.004 4.320 4.320 -0.006 0.000 0.279 76 K C -0.230 176.367 176.600 -0.005 0.000 1.027 76 K CA 0.270 56.554 56.287 -0.005 0.000 0.969 76 K CB 0.526 33.022 32.500 -0.006 0.000 0.954 76 K HN -0.578 7.615 8.250 -0.001 0.057 0.474 77 E N 2.882 123.078 120.200 -0.006 0.000 2.199 77 E HA 0.144 4.491 4.350 -0.005 0.000 0.265 77 E C -1.454 175.142 176.600 -0.006 0.000 0.882 77 E CA -0.775 55.622 56.400 -0.005 0.000 0.759 77 E CB 1.315 31.012 29.700 -0.005 0.000 1.148 77 E HN 0.129 8.485 8.360 -0.007 0.000 0.412 78 E N 4.871 125.068 120.200 -0.006 0.000 2.346 78 E HA 0.002 4.347 4.350 -0.007 0.000 0.239 78 E C -0.645 175.951 176.600 -0.006 0.000 0.943 78 E CA -0.278 56.118 56.400 -0.007 0.000 0.751 78 E CB 0.277 29.973 29.700 -0.007 0.000 1.241 78 E HN 0.370 8.727 8.360 -0.005 0.000 0.423 79 D N 3.006 123.403 120.400 -0.006 0.000 2.772 79 D HA -0.296 4.341 4.640 -0.005 0.000 0.233 79 D C -0.420 175.877 176.300 -0.004 0.000 1.143 79 D CA 1.124 55.120 54.000 -0.005 0.000 0.700 79 D CB -0.411 40.386 40.800 -0.005 0.000 1.076 79 D HN 0.177 8.704 8.370 -0.006 -0.160 0.430 80 V N -0.442 119.470 119.914 -0.004 0.000 2.159 80 V HA -0.088 4.030 4.120 -0.003 0.000 0.296 80 V C 0.085 176.177 176.094 -0.003 0.000 1.762 80 V CA 0.486 62.784 62.300 -0.004 0.000 1.708 80 V CB -2.650 29.171 31.823 -0.003 0.000 1.484 80 V HN -0.196 8.128 8.190 -0.005 -0.137 0.512 81 D N 2.355 122.753 120.400 -0.003 0.000 2.183 81 D HA -0.049 4.590 4.640 -0.003 0.000 0.205 81 D C -0.207 176.091 176.300 -0.003 0.000 0.962 81 D CA 2.119 56.117 54.000 -0.003 0.000 0.849 81 D CB 1.715 42.514 40.800 -0.003 0.000 0.978 81 D HN 0.002 8.292 8.370 -0.003 0.078 0.488 82 L N -0.700 120.522 121.223 -0.002 0.000 2.362 82 L HA 0.361 4.699 4.340 -0.002 0.000 0.275 82 L C -1.056 175.813 176.870 -0.002 0.000 0.998 82 L CA -0.345 54.494 54.840 -0.002 0.000 0.820 82 L CB 1.580 43.638 42.059 -0.002 0.000 1.270 82 L HN -0.270 7.958 8.230 -0.003 0.000 0.415 83 Q N 5.940 125.739 119.800 -0.002 0.000 2.837 83 Q HA -0.024 4.315 4.340 -0.002 0.000 0.235 83 Q C -0.228 175.772 176.000 -0.001 0.000 1.348 83 Q CA 0.003 55.805 55.803 -0.001 0.000 0.990 83 Q CB -1.075 27.663 28.738 -0.001 0.000 1.570 83 Q HN 0.606 8.875 8.270 -0.002 0.000 0.575 84 A N 3.971 126.790 122.820 -0.001 0.000 1.825 84 A HA -0.155 4.165 4.320 -0.001 0.000 0.214 84 A C 0.465 178.049 177.584 -0.001 0.000 1.206 84 A CA 1.621 53.657 52.037 -0.001 0.000 0.609 84 A CB -0.116 18.884 19.000 -0.002 0.000 0.851 84 A HN 0.308 8.427 8.150 -0.002 0.030 0.445 85 C N -1.528 117.771 119.300 -0.001 0.000 2.341 85 C HA -0.040 4.420 4.460 -0.001 0.000 0.208 85 C C 0.607 175.596 174.990 -0.001 0.000 2.777 85 C CA 0.503 59.520 59.018 -0.001 0.000 1.661 85 C CB 0.402 28.142 27.740 -0.001 0.000 1.840 85 C HN -0.348 7.881 8.230 -0.001 0.000 0.512 86 K N 0.263 120.663 120.400 -0.000 0.000 3.262 86 K HA 0.169 4.489 4.320 -0.000 0.000 0.166 86 K C -1.699 174.901 176.600 0.000 0.000 1.091 86 K CA 0.113 56.400 56.287 -0.000 0.000 0.798 86 K CB 0.109 32.609 32.500 0.000 0.000 0.953 86 K HN 0.101 8.351 8.250 -0.000 0.000 0.588 87 L N 2.460 123.683 121.223 0.000 0.000 2.490 87 L HA 0.313 4.653 4.340 0.001 0.000 0.256 87 L C -0.164 176.706 176.870 0.000 0.000 1.089 87 L CA -0.100 54.740 54.840 0.000 0.000 0.916 87 L CB -0.133 41.927 42.059 0.000 0.000 1.188 87 L HN -0.191 8.039 8.230 -0.000 0.000 0.476 88 N N 0.000 118.700 118.700 0.000 0.000 1.763 88 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 88 N CA 0.000 53.050 53.050 0.000 0.000 0.885 88 N CB 0.000 38.487 38.487 0.000 0.000 1.341 88 N HN 0.000 8.380 8.380 0.001 0.000 0.667