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 1roe_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATYKVTLVRP DGSETTIDVP EDEYILDVAE EQGLDLPFSC RAGACSTCAG DATA SEQUENCE KLLEGEVDQS DQSFLDDDQI EKGFVLTCVA YPRSDCKILT NQEEELY 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 4.308 4.320 -0.020 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 1.371 115.820 114.554 -0.176 0.000 2.868 2 T HA 0.805 4.926 4.350 -0.739 -0.215 0.306 2 T C -1.418 173.168 174.700 -0.190 0.000 1.224 2 T CA -1.061 60.809 62.100 -0.383 0.000 1.012 2 T CB 2.973 71.722 68.868 -0.198 0.000 1.221 2 T HN -0.146 8.062 8.240 -0.053 0.000 0.499 3 Y N -0.467 119.827 120.300 -0.011 0.000 2.519 3 Y HA 0.036 4.575 4.550 -0.018 0.000 0.324 3 Y C -0.470 175.425 175.900 -0.008 0.000 1.214 3 Y CA -2.494 55.595 58.100 -0.017 0.000 1.260 3 Y CB 1.682 40.122 38.460 -0.033 0.000 1.311 3 Y HN 0.403 8.241 8.280 -0.671 0.039 0.505 4 K N -0.902 119.616 120.400 0.196 0.000 2.512 4 K HA 0.969 5.610 4.320 0.089 -0.268 0.263 4 K C -1.710 174.937 176.600 0.079 0.000 0.966 4 K CA -2.175 54.172 56.287 0.101 0.000 0.851 4 K CB 4.341 36.881 32.500 0.067 0.000 1.395 4 K HN -0.000 8.547 8.250 0.211 -0.170 0.440 5 V N -0.964 118.985 119.914 0.058 0.000 3.232 5 V HA 0.888 5.309 4.120 0.033 -0.282 0.303 5 V C -2.207 173.907 176.094 0.033 0.000 1.311 5 V CA -2.724 59.602 62.300 0.043 0.000 1.061 5 V CB 4.327 36.182 31.823 0.053 0.000 1.085 5 V HN 0.156 8.428 8.190 0.053 -0.050 0.447 6 T N 5.331 119.901 114.554 0.027 0.000 2.890 6 T HA 0.729 5.302 4.350 0.021 -0.211 0.295 6 T C -0.771 173.941 174.700 0.020 0.000 0.993 6 T CA -0.376 61.736 62.100 0.021 0.000 0.979 6 T CB 0.834 69.711 68.868 0.016 0.000 0.967 6 T HN -0.002 8.145 8.240 0.026 0.108 0.441 7 L N 3.120 124.354 121.223 0.018 0.000 2.579 7 L HA 0.538 4.965 4.340 0.014 -0.078 0.242 7 L C -2.182 174.693 176.870 0.009 0.000 1.115 7 L CA -1.129 53.720 54.840 0.014 0.000 1.066 7 L CB 2.029 44.098 42.059 0.017 0.000 1.588 7 L HN 0.774 8.894 8.230 0.018 0.120 0.391 8 V N -5.878 114.038 119.914 0.003 0.000 3.157 8 V HA 0.425 4.623 4.120 0.002 -0.077 0.312 8 V C -0.641 175.449 176.094 -0.006 0.000 1.502 8 V CA -2.525 59.775 62.300 -0.000 0.000 0.997 8 V CB 2.622 34.445 31.823 -0.001 0.000 1.053 8 V HN -0.599 7.581 8.190 0.001 0.011 0.482 9 R N -2.521 117.974 120.500 -0.009 0.000 4.870 9 R HA 0.485 4.921 4.340 -0.022 -0.109 0.117 9 R C -1.164 175.125 176.300 -0.018 0.000 0.874 9 R CA 1.636 57.727 56.100 -0.016 0.000 0.913 9 R CB -1.505 28.788 30.300 -0.012 0.000 1.441 9 R HN 0.067 8.333 8.270 -0.006 0.000 0.411 10 P HA 0.179 4.589 4.420 -0.017 0.000 0.214 10 P C -0.168 177.126 177.300 -0.010 0.000 1.144 10 P CA 1.748 64.841 63.100 -0.013 0.000 0.884 10 P CB 0.366 32.061 31.700 -0.009 0.000 0.784 11 D N -5.609 114.787 120.400 -0.007 0.000 2.249 11 D HA 0.064 4.701 4.640 -0.005 0.000 0.371 11 D C 0.027 176.325 176.300 -0.003 0.000 1.055 11 D CA 0.843 54.840 54.000 -0.004 0.000 0.897 11 D CB 1.579 42.377 40.800 -0.004 0.000 1.466 11 D HN -0.078 8.288 8.370 -0.006 0.000 0.516 12 G N -1.009 107.790 108.800 -0.002 0.000 5.103 12 G HA2 0.143 4.103 3.960 -0.000 0.000 0.233 12 G HA3 0.143 4.103 3.960 -0.000 0.000 0.233 12 G C -1.203 173.697 174.900 -0.000 0.000 0.910 12 G CA 0.157 45.256 45.100 -0.001 0.000 0.763 12 G HN -0.267 8.021 8.290 -0.003 0.000 0.290 13 S N -0.204 115.496 115.700 -0.001 0.000 2.693 13 S HA 0.200 4.670 4.470 0.001 0.000 0.276 13 S C -1.383 173.218 174.600 0.002 0.000 1.192 13 S CA -0.174 58.026 58.200 0.000 0.000 0.994 13 S CB 1.590 64.790 63.200 -0.000 0.000 1.012 13 S HN -0.438 7.871 8.310 -0.002 0.000 0.550 14 E N -1.525 118.677 120.200 0.003 0.000 2.321 14 E HA 0.462 4.955 4.350 0.005 -0.140 0.281 14 E C -1.136 175.468 176.600 0.008 0.000 0.910 14 E CA -0.996 55.408 56.400 0.005 0.000 0.770 14 E CB 3.811 33.514 29.700 0.005 0.000 1.225 14 E HN 0.025 8.387 8.360 0.004 0.000 0.417 15 T N 0.194 114.754 114.554 0.010 0.000 2.606 15 T HA 0.306 4.663 4.350 0.012 0.000 0.289 15 T C -1.838 172.872 174.700 0.017 0.000 1.113 15 T CA -1.035 61.072 62.100 0.013 0.000 1.106 15 T CB 1.848 70.724 68.868 0.013 0.000 1.611 15 T HN 0.647 8.760 8.240 0.010 0.133 0.471 16 T N -0.115 114.452 114.554 0.021 0.000 2.957 16 T HA 0.284 4.733 4.350 0.029 -0.082 0.336 16 T C -2.366 172.354 174.700 0.033 0.000 1.462 16 T CA -1.560 60.557 62.100 0.027 0.000 1.073 16 T CB 0.563 69.445 68.868 0.024 0.000 1.319 16 T HN 0.074 8.326 8.240 0.020 0.000 0.485 17 I N -2.147 118.449 120.570 0.044 0.000 3.466 17 I HA 0.536 4.730 4.170 0.039 0.000 0.311 17 I C -2.988 173.166 176.117 0.062 0.000 1.155 17 I CA -2.746 58.584 61.300 0.050 0.000 0.959 17 I CB 4.469 42.503 38.000 0.056 0.000 1.332 17 I HN -0.113 8.111 8.210 0.049 0.016 0.483 18 D N -2.169 118.265 120.400 0.057 0.000 2.596 18 D HA 0.382 5.154 4.640 0.096 -0.074 0.234 18 D C -1.972 174.341 176.300 0.022 0.000 1.181 18 D CA -1.620 52.410 54.000 0.051 0.000 0.856 18 D CB 3.674 44.483 40.800 0.015 0.000 1.498 18 D HN -0.310 8.286 8.370 0.048 -0.197 0.446 19 V N -1.482 118.393 119.914 -0.065 0.000 2.932 19 V HA 0.359 4.442 4.120 -0.062 0.000 0.307 19 V C -1.713 174.122 176.094 -0.432 0.000 1.147 19 V CA -4.068 58.139 62.300 -0.155 0.000 0.951 19 V CB 3.967 35.802 31.823 0.021 0.000 1.031 19 V HN -0.482 7.752 8.190 -0.098 -0.103 0.426 20 P HA 0.130 4.402 4.420 -0.248 0.000 0.269 20 P C -0.519 176.631 177.300 -0.251 0.000 1.461 20 P CA -0.384 62.579 63.100 -0.228 0.000 0.809 20 P CB -0.857 30.785 31.700 -0.096 0.000 1.503 21 E N -5.722 114.193 120.200 -0.474 0.000 2.670 21 E HA -0.430 4.107 4.350 0.114 -0.119 0.257 21 E C -1.325 175.427 176.600 0.252 0.000 1.186 21 E CA 1.269 57.602 56.400 -0.111 0.000 0.734 21 E CB -2.010 27.638 29.700 -0.086 0.000 1.325 21 E HN -0.572 7.151 8.360 -0.813 0.149 0.426 22 D N -2.907 117.614 120.400 0.202 0.000 3.404 22 D HA 0.164 4.779 4.640 -0.042 0.000 0.329 22 D C -1.410 174.817 176.300 -0.123 0.000 1.421 22 D CA -0.325 53.701 54.000 0.043 0.000 0.742 22 D CB -0.001 40.763 40.800 -0.059 0.000 1.290 22 D HN -0.350 8.000 8.370 0.087 0.073 0.600 23 E N -3.205 116.984 120.200 -0.020 0.000 3.812 23 E HA 0.224 3.946 4.350 -1.047 0.000 0.195 23 E C -2.077 173.926 176.600 -0.995 0.000 1.229 23 E CA 0.038 56.054 56.400 -0.639 0.000 0.844 23 E CB 1.748 31.376 29.700 -0.119 0.000 3.096 23 E HN -0.357 8.353 8.360 0.584 0.000 0.617 24 Y N -7.431 113.048 120.300 0.298 0.000 2.818 24 Y HA 0.139 4.891 4.550 0.337 0.000 0.341 24 Y C -0.745 175.245 175.900 0.150 0.000 1.283 24 Y CA -1.282 56.965 58.100 0.246 0.000 1.075 24 Y CB 2.296 40.853 38.460 0.162 0.000 1.370 24 Y HN -0.604 7.777 8.280 0.169 0.000 0.448 25 I N -1.739 119.019 120.570 0.312 0.000 3.609 25 I HA -0.075 4.199 4.170 0.173 0.000 0.305 25 I C 0.095 176.318 176.117 0.176 0.000 1.239 25 I CA 0.871 62.293 61.300 0.203 0.000 1.191 25 I CB -1.457 36.655 38.000 0.187 0.000 1.020 25 I HN 0.185 8.598 8.210 0.338 0.000 0.471 26 L N -3.575 117.775 121.223 0.213 0.000 2.446 26 L HA 0.052 4.493 4.340 0.085 -0.050 0.219 26 L C 0.621 177.554 176.870 0.105 0.000 1.116 26 L CA 2.241 57.155 54.840 0.122 0.000 0.844 26 L CB -1.093 41.007 42.059 0.068 0.000 0.970 26 L HN -0.516 7.778 8.230 0.329 0.133 0.457 27 D N -0.331 120.146 120.400 0.129 0.000 2.219 27 D HA -0.238 4.444 4.640 0.071 0.000 0.205 27 D C 1.515 177.857 176.300 0.070 0.000 0.970 27 D CA 3.673 57.726 54.000 0.087 0.000 0.851 27 D CB 0.420 41.268 40.800 0.080 0.000 0.943 27 D HN -0.660 7.759 8.370 0.168 0.051 0.488 28 V N -2.670 117.294 119.914 0.083 0.000 2.878 28 V HA 0.048 4.236 4.120 0.055 -0.035 0.250 28 V C 1.129 177.255 176.094 0.053 0.000 1.075 28 V CA 2.141 64.481 62.300 0.067 0.000 1.096 28 V CB -0.430 31.441 31.823 0.080 0.000 0.724 28 V HN -0.443 7.725 8.190 0.106 0.086 0.467 29 A N 0.115 122.970 122.820 0.059 0.000 2.093 29 A HA -0.381 4.025 4.320 0.038 -0.063 0.222 29 A C 1.161 178.761 177.584 0.027 0.000 1.162 29 A CA 3.080 55.141 52.037 0.040 0.000 0.655 29 A CB -0.516 18.503 19.000 0.032 0.000 0.805 29 A HN 0.238 8.235 8.150 0.077 0.199 0.461 30 E N -5.064 115.153 120.200 0.029 0.000 2.192 30 E HA -0.180 4.179 4.350 0.016 0.000 0.196 30 E C 1.619 178.231 176.600 0.020 0.000 0.922 30 E CA 0.596 57.008 56.400 0.020 0.000 0.924 30 E CB 0.594 30.305 29.700 0.019 0.000 0.911 30 E HN -0.668 7.663 8.360 0.038 0.052 0.478 31 E N -1.739 118.476 120.200 0.025 0.000 2.153 31 E HA -0.318 4.043 4.350 0.018 0.000 0.194 31 E C 1.956 178.568 176.600 0.021 0.000 0.988 31 E CA 1.966 58.380 56.400 0.023 0.000 0.811 31 E CB -0.208 29.508 29.700 0.028 0.000 0.746 31 E HN -0.538 7.841 8.360 0.031 0.000 0.466 32 Q N -2.227 117.588 119.800 0.025 0.000 2.250 32 Q HA -0.049 4.299 4.340 0.013 0.000 0.200 32 Q C 1.084 177.091 176.000 0.012 0.000 0.941 32 Q CA 0.512 56.325 55.803 0.018 0.000 0.872 32 Q CB 1.344 30.097 28.738 0.025 0.000 0.965 32 Q HN 0.050 8.195 8.270 0.031 0.144 0.480 33 G N -1.295 107.515 108.800 0.016 0.000 2.149 33 G HA2 -0.310 3.710 3.960 0.013 0.000 0.235 33 G HA3 -0.310 3.655 3.960 0.009 0.000 0.235 33 G C -0.528 174.380 174.900 0.013 0.000 1.018 33 G CA 0.349 45.457 45.100 0.013 0.000 0.728 33 G HN -0.014 8.252 8.290 0.021 0.037 0.508 34 L N -3.910 117.324 121.223 0.018 0.000 3.011 34 L HA 0.086 4.437 4.340 0.017 0.000 0.185 34 L C -0.256 176.631 176.870 0.029 0.000 1.457 34 L CA -1.600 53.253 54.840 0.022 0.000 1.482 34 L CB 0.616 42.691 42.059 0.026 0.000 2.432 34 L HN -1.075 7.052 8.230 0.023 0.116 0.546 35 D N -4.095 116.329 120.400 0.040 0.000 3.070 35 D HA -0.319 4.360 4.640 0.065 0.000 0.220 35 D C 0.359 176.691 176.300 0.054 0.000 1.176 35 D CA 1.720 55.745 54.000 0.043 0.000 0.924 35 D CB -0.392 40.411 40.800 0.005 0.000 1.124 35 D HN 0.242 8.639 8.370 0.046 0.000 0.411 36 L N -5.006 116.249 121.223 0.053 0.000 2.102 36 L HA 0.107 4.477 4.340 0.051 0.000 0.202 36 L C -0.776 176.147 176.870 0.087 0.000 1.076 36 L CA 2.165 57.038 54.840 0.056 0.000 0.761 36 L CB -1.830 40.251 42.059 0.035 0.000 0.921 36 L HN -0.077 8.105 8.230 0.045 0.075 0.444 37 P HA 0.072 4.527 4.420 0.059 0.000 0.231 37 P C -1.423 175.947 177.300 0.118 0.000 1.811 37 P CA -1.091 62.052 63.100 0.071 0.000 1.051 37 P CB -1.967 29.756 31.700 0.037 0.000 1.951 38 F N 5.232 125.180 119.950 -0.002 0.000 2.640 38 F HA -0.016 4.510 4.527 -0.001 0.000 0.354 38 F C -1.597 174.202 175.800 -0.001 0.000 1.213 38 F CA -1.376 56.622 58.000 -0.003 0.000 1.314 38 F CB -0.853 38.142 39.000 -0.008 0.000 1.679 38 F HN -0.355 8.053 8.300 0.242 0.038 0.622 39 S N 2.893 118.393 115.700 -0.333 0.000 2.931 39 S HA 0.153 4.312 4.470 -0.518 0.000 0.251 39 S C 0.707 175.113 174.600 -0.323 0.000 1.078 39 S CA 0.309 58.286 58.200 -0.372 0.000 0.835 39 S CB 1.432 64.532 63.200 -0.166 0.000 0.798 39 S HN -0.214 7.959 8.310 -0.143 0.052 0.495 40 C N 1.853 121.043 119.300 -0.184 0.000 2.527 40 C HA 0.252 4.639 4.460 -0.122 0.000 0.280 40 C C 0.629 175.569 174.990 -0.083 0.000 1.353 40 C CA -0.505 58.446 59.018 -0.112 0.000 1.749 40 C CB 0.639 28.351 27.740 -0.046 0.000 2.088 40 C HN 0.234 8.387 8.230 -0.129 0.000 0.508 41 R N -0.151 120.320 120.500 -0.049 0.000 3.013 41 R HA -0.452 3.969 4.340 0.135 0.000 0.232 41 R C -1.079 175.260 176.300 0.066 0.000 0.854 41 R CA 0.939 57.084 56.100 0.075 0.000 0.580 41 R CB -3.351 27.051 30.300 0.169 0.000 1.030 41 R HN 0.221 8.455 8.270 -0.059 0.000 0.489 42 A N -1.350 121.502 122.820 0.054 0.000 3.241 42 A HA 0.087 4.451 4.320 0.072 0.000 0.198 42 A C -0.770 176.855 177.584 0.068 0.000 1.003 42 A CA 0.183 52.254 52.037 0.058 0.000 1.134 42 A CB 0.169 19.189 19.000 0.033 0.000 1.289 42 A HN -0.510 7.665 8.150 0.048 0.003 0.623 43 G N -1.336 107.517 108.800 0.087 0.000 2.421 43 G HA2 -0.383 3.647 3.960 0.116 0.000 0.300 43 G HA3 -0.383 3.649 3.960 0.119 0.000 0.300 43 G C -0.451 174.507 174.900 0.098 0.000 0.974 43 G CA 1.060 46.224 45.100 0.107 0.000 1.062 43 G HN -0.179 8.166 8.290 0.092 0.000 0.514 44 A N -3.257 119.603 122.820 0.067 0.000 2.427 44 A HA 0.121 4.471 4.320 0.051 0.000 0.225 44 A C -0.982 176.622 177.584 0.033 0.000 1.257 44 A CA 0.143 52.205 52.037 0.043 0.000 0.985 44 A CB 1.516 20.526 19.000 0.016 0.000 1.136 44 A HN -0.215 7.968 8.150 0.058 0.002 0.538 45 C N -3.117 116.207 119.300 0.039 0.000 2.889 45 C HA 0.579 5.052 4.460 0.021 0.000 0.307 45 C C -1.137 173.875 174.990 0.036 0.000 1.251 45 C CA -2.423 56.611 59.018 0.026 0.000 1.593 45 C CB 2.471 30.215 27.740 0.007 0.000 2.104 45 C HN -0.529 7.731 8.230 0.049 0.000 0.476 46 S N 0.179 115.893 115.700 0.024 0.000 2.574 46 S HA 0.200 4.759 4.470 0.016 -0.079 0.242 46 S C 1.051 175.650 174.600 -0.003 0.000 0.982 46 S CA 0.181 58.389 58.200 0.012 0.000 0.977 46 S CB 0.373 63.579 63.200 0.010 0.000 0.814 46 S HN 0.182 8.502 8.310 0.017 0.000 0.464 47 T N -0.024 114.533 114.554 0.006 0.000 3.014 47 T HA 0.025 4.373 4.350 -0.003 0.000 0.263 47 T C 0.311 175.016 174.700 0.009 0.000 1.078 47 T CA 2.148 64.250 62.100 0.004 0.000 1.135 47 T CB 0.512 69.384 68.868 0.008 0.000 0.895 47 T HN -0.438 7.733 8.240 0.012 0.077 0.480 48 C N -0.806 118.506 119.300 0.020 0.000 2.688 48 C HA 0.306 4.783 4.460 0.029 0.000 0.297 48 C C -0.633 174.367 174.990 0.016 0.000 1.308 48 C CA -2.192 56.845 59.018 0.032 0.000 1.726 48 C CB -1.887 25.892 27.740 0.065 0.000 1.982 48 C HN -0.241 8.004 8.230 0.025 0.000 0.604 49 A N -0.091 122.716 122.820 -0.023 0.000 2.726 49 A HA 0.539 4.830 4.320 -0.049 0.000 0.248 49 A C -1.648 175.821 177.584 -0.192 0.000 1.249 49 A CA -1.622 50.362 52.037 -0.087 0.000 0.846 49 A CB 2.392 21.343 19.000 -0.082 0.000 1.391 49 A HN -0.403 7.828 8.150 -0.025 -0.096 0.497 50 G N -3.554 104.990 108.800 -0.426 0.000 2.674 50 G HA2 -0.229 3.516 3.960 -0.584 0.000 0.686 50 G HA3 -0.229 3.726 3.960 -0.268 -0.156 0.686 50 G C -1.832 172.771 174.900 -0.494 0.000 1.195 50 G CA 0.045 44.864 45.100 -0.468 0.000 0.776 50 G HN -0.441 7.485 8.290 -0.608 0.000 0.654 51 K N -1.805 118.338 120.400 -0.428 0.000 2.655 51 K HA -0.039 4.244 4.320 -0.057 0.003 0.239 51 K C -2.125 174.508 176.600 0.056 0.000 2.785 51 K CA 0.474 56.689 56.287 -0.120 0.000 1.462 51 K CB 1.539 34.077 32.500 0.064 0.000 3.026 51 K HN -0.070 7.942 8.250 -0.397 0.000 0.359 52 L N -7.047 114.337 121.223 0.267 0.000 2.786 52 L HA 0.470 4.880 4.340 0.117 0.000 0.259 52 L C -1.230 175.783 176.870 0.239 0.000 1.099 52 L CA -1.009 53.968 54.840 0.228 0.000 0.995 52 L CB 0.414 42.586 42.059 0.189 0.000 1.580 52 L HN -0.350 8.191 8.230 0.519 0.000 0.373 53 L N -3.056 118.240 121.223 0.122 0.000 2.221 53 L HA 0.507 5.121 4.340 0.090 -0.219 0.202 53 L C -0.767 176.122 176.870 0.033 0.000 1.074 53 L CA 1.913 56.797 54.840 0.074 0.000 0.795 53 L CB 1.739 43.820 42.059 0.036 0.000 0.960 53 L HN 0.198 8.481 8.230 0.088 0.000 0.458 54 E N -5.081 115.117 120.200 -0.004 0.000 3.140 54 E HA 0.054 4.394 4.350 -0.137 -0.072 0.381 54 E C -0.992 175.538 176.600 -0.116 0.000 0.989 54 E CA -0.264 56.085 56.400 -0.085 0.000 0.728 54 E CB 0.423 30.076 29.700 -0.078 0.000 1.403 54 E HN -0.618 7.751 8.360 0.016 0.000 0.435 55 G N 2.803 111.500 108.800 -0.172 0.000 3.136 55 G HA2 -0.198 3.601 3.960 -0.268 0.000 0.221 55 G HA3 -0.198 3.854 3.960 -0.185 -0.204 0.221 55 G C -1.297 173.460 174.900 -0.238 0.000 0.961 55 G CA 0.571 45.539 45.100 -0.220 0.000 0.983 55 G HN 0.268 8.430 8.290 -0.214 0.000 0.648 56 E N -0.419 119.655 120.200 -0.209 0.000 2.118 56 E HA 0.100 4.403 4.350 -0.078 0.000 0.203 56 E C -1.188 175.275 176.600 -0.228 0.000 0.958 56 E CA 0.941 57.273 56.400 -0.115 0.000 0.957 56 E CB 1.155 30.943 29.700 0.146 0.000 1.205 56 E HN 0.045 8.250 8.360 -0.260 0.000 0.494 57 V N -7.842 111.885 119.914 -0.311 0.000 3.165 57 V HA 0.707 4.733 4.120 -0.413 -0.154 0.307 57 V C -0.846 175.056 176.094 -0.320 0.000 1.281 57 V CA -3.630 58.484 62.300 -0.309 0.000 1.056 57 V CB 3.074 34.842 31.823 -0.092 0.000 1.178 57 V HN -0.632 7.278 8.190 -0.467 0.000 0.475 58 D N -1.654 118.652 120.400 -0.157 0.000 2.477 58 D HA 0.363 4.910 4.640 -0.155 0.000 0.234 58 D C -0.722 175.574 176.300 -0.007 0.000 1.048 58 D CA -1.319 52.636 54.000 -0.075 0.000 0.959 58 D CB 3.588 44.424 40.800 0.060 0.000 1.408 58 D HN -0.221 8.149 8.370 -0.069 -0.041 0.496 59 Q N 1.192 120.986 119.800 -0.011 0.000 2.392 59 Q HA -0.047 4.323 4.340 0.051 0.000 0.203 59 Q C 0.331 176.368 176.000 0.062 0.000 0.917 59 Q CA 1.556 57.377 55.803 0.030 0.000 0.939 59 Q CB 0.544 29.286 28.738 0.007 0.000 1.063 59 Q HN 0.619 8.868 8.270 -0.035 0.000 0.516 60 S N -2.841 112.898 115.700 0.065 0.000 1.620 60 S HA -0.355 4.157 4.470 0.071 0.000 0.239 60 S C -0.858 173.770 174.600 0.047 0.000 0.823 60 S CA 2.395 60.635 58.200 0.067 0.000 1.359 60 S CB -0.973 62.274 63.200 0.078 0.000 1.678 60 S HN -0.283 8.174 8.310 0.059 -0.112 0.521 61 D N 2.127 122.555 120.400 0.046 0.000 2.393 61 D HA -0.009 4.655 4.640 0.041 0.000 0.246 61 D C -1.707 174.612 176.300 0.032 0.000 1.275 61 D CA 0.996 55.021 54.000 0.042 0.000 0.979 61 D CB 0.696 41.527 40.800 0.051 0.000 1.101 61 D HN -0.407 7.884 8.370 0.051 0.110 0.505 62 Q N -0.900 118.920 119.800 0.033 0.000 2.331 62 Q HA 0.144 4.493 4.340 0.014 0.000 0.249 62 Q C -1.559 174.460 176.000 0.033 0.000 0.913 62 Q CA 0.150 55.966 55.803 0.022 0.000 0.874 62 Q CB 1.485 30.229 28.738 0.010 0.000 1.384 62 Q HN 0.177 8.470 8.270 0.039 0.000 0.427 63 S N 4.682 120.406 115.700 0.040 0.000 3.556 63 S HA -0.029 4.465 4.470 0.041 0.000 0.136 63 S C -0.608 174.059 174.600 0.112 0.000 0.816 63 S CA 0.620 58.863 58.200 0.072 0.000 1.420 63 S CB 0.348 63.610 63.200 0.104 0.000 1.235 63 S HN 0.737 9.064 8.310 0.028 0.000 0.338 64 F N 0.683 120.630 119.950 -0.005 0.000 2.532 64 F HA 0.108 4.629 4.527 -0.011 0.000 0.372 64 F C -2.046 173.741 175.800 -0.021 0.000 0.806 64 F CA 0.701 58.696 58.000 -0.009 0.000 0.992 64 F CB 2.436 41.436 39.000 0.000 0.000 0.990 64 F HN -0.199 8.208 8.300 0.179 0.000 0.632 65 L N 1.084 122.458 121.223 0.252 0.000 2.360 65 L HA -0.064 4.367 4.340 0.152 0.000 0.276 65 L C -0.953 175.938 176.870 0.034 0.000 1.121 65 L CA 0.638 55.550 54.840 0.121 0.000 0.845 65 L CB 0.055 42.143 42.059 0.048 0.000 1.143 65 L HN 0.016 8.379 8.230 0.223 0.000 0.452 66 D N 3.122 123.520 120.400 -0.005 0.000 4.515 66 D HA 0.081 4.684 4.640 -0.061 0.000 0.237 66 D C 0.064 176.301 176.300 -0.105 0.000 1.726 66 D CA -0.130 53.835 54.000 -0.058 0.000 1.128 66 D CB 1.099 41.861 40.800 -0.063 0.000 1.677 66 D HN -0.303 8.074 8.370 0.012 0.000 0.603 67 D N -0.878 119.453 120.400 -0.115 0.000 2.219 67 D HA -0.270 4.238 4.640 -0.220 0.000 0.205 67 D C 0.198 176.438 176.300 -0.101 0.000 0.970 67 D CA 3.276 57.188 54.000 -0.147 0.000 0.851 67 D CB 0.499 41.223 40.800 -0.125 0.000 0.943 67 D HN 0.114 8.424 8.370 -0.099 0.000 0.488 68 D N -2.873 117.494 120.400 -0.055 0.000 2.075 68 D HA -0.320 4.511 4.640 -0.014 -0.199 0.196 68 D C 1.231 177.520 176.300 -0.019 0.000 0.985 68 D CA 3.165 57.155 54.000 -0.016 0.000 0.834 68 D CB 0.008 40.824 40.800 0.025 0.000 0.987 68 D HN 0.071 8.373 8.370 -0.051 0.038 0.452 69 Q N -1.904 117.875 119.800 -0.034 0.000 2.077 69 Q HA -0.276 4.011 4.340 -0.089 0.000 0.206 69 Q C 2.620 178.589 176.000 -0.051 0.000 0.989 69 Q CA 2.506 58.258 55.803 -0.084 0.000 0.853 69 Q CB -0.365 28.291 28.738 -0.137 0.000 0.907 69 Q HN 0.075 8.334 8.270 -0.019 0.000 0.418 70 I N -0.220 120.312 120.570 -0.063 0.000 2.928 70 I HA -0.228 4.266 4.170 0.284 -0.154 0.266 70 I C 1.738 177.890 176.117 0.058 0.000 1.234 70 I CA 1.376 62.662 61.300 -0.024 0.000 1.483 70 I CB -0.077 37.664 38.000 -0.431 0.000 1.097 70 I HN -0.399 7.747 8.210 -0.107 0.000 0.455 71 E N 0.080 120.279 120.200 -0.002 0.000 2.301 71 E HA -0.430 4.019 4.350 -0.032 -0.118 0.202 71 E C -0.223 176.472 176.600 0.158 0.000 1.017 71 E CA 2.947 59.367 56.400 0.032 0.000 0.831 71 E CB -0.350 29.356 29.700 0.011 0.000 0.742 71 E HN 0.342 8.494 8.360 -0.042 0.182 0.491 72 K N -5.820 114.725 120.400 0.241 0.000 2.625 72 K HA 0.447 5.178 4.320 0.201 -0.290 0.190 72 K C -1.464 175.212 176.600 0.126 0.000 1.174 72 K CA -0.945 55.455 56.287 0.188 0.000 1.103 72 K CB 1.464 34.016 32.500 0.086 0.000 0.900 72 K HN -0.769 7.559 8.250 0.242 0.067 0.540 73 G N -0.909 108.034 108.800 0.237 0.000 1.950 73 G HA2 -0.021 3.517 3.960 -0.702 0.000 0.231 73 G HA3 -0.021 3.928 3.960 -0.088 -0.042 0.231 73 G C -2.292 172.694 174.900 0.143 0.000 1.685 73 G CA 0.753 45.754 45.100 -0.165 0.000 0.922 73 G HN -0.427 8.140 8.290 0.669 0.125 0.717 74 F N 3.272 123.219 119.950 -0.005 0.000 2.371 74 F HA 0.372 4.879 4.527 -0.034 0.000 0.343 74 F C -0.288 175.529 175.800 0.028 0.000 1.150 74 F CA -4.022 53.974 58.000 -0.006 0.000 1.220 74 F CB -1.466 37.532 39.000 -0.004 0.000 1.475 74 F HN 0.240 7.685 8.300 -1.425 0.000 0.521 75 V N 2.563 122.545 119.914 0.113 0.000 2.311 75 V HA -0.391 3.754 4.120 0.042 0.000 0.259 75 V C 0.296 176.459 176.094 0.115 0.000 1.086 75 V CA 2.830 65.188 62.300 0.097 0.000 1.078 75 V CB 0.347 32.263 31.823 0.155 0.000 0.668 75 V HN -0.396 7.864 8.190 0.116 0.000 0.452 76 L N -9.229 112.088 121.223 0.156 0.000 2.423 76 L HA 0.164 4.579 4.340 0.126 0.000 0.249 76 L C -0.997 175.980 176.870 0.178 0.000 1.276 76 L CA -0.798 54.132 54.840 0.150 0.000 1.199 76 L CB -2.464 39.682 42.059 0.145 0.000 1.407 76 L HN -0.390 7.933 8.230 0.177 0.014 0.410 77 T N 4.728 119.378 114.554 0.158 0.000 2.937 77 T HA -0.047 4.460 4.350 0.260 0.000 0.260 77 T C 1.435 176.237 174.700 0.171 0.000 1.051 77 T CA 3.579 65.790 62.100 0.185 0.000 1.141 77 T CB 0.264 69.204 68.868 0.120 0.000 0.879 77 T HN -0.111 8.158 8.240 0.119 0.042 0.459 78 C N -0.609 118.774 119.300 0.139 0.000 2.413 78 C HA -0.117 4.408 4.460 0.108 0.000 0.292 78 C C 0.932 176.011 174.990 0.148 0.000 1.435 78 C CA 1.106 60.200 59.018 0.127 0.000 1.791 78 C CB -1.761 26.057 27.740 0.129 0.000 1.784 78 C HN -0.248 8.057 8.230 0.125 0.000 0.548 79 V N -1.729 118.286 119.914 0.169 0.000 3.502 79 V HA 0.179 4.415 4.120 0.193 0.000 0.288 79 V C -1.058 175.165 176.094 0.214 0.000 1.461 79 V CA -1.407 61.002 62.300 0.182 0.000 1.029 79 V CB 1.182 33.090 31.823 0.142 0.000 0.843 79 V HN -0.732 7.379 8.190 0.166 0.178 0.438 80 A N -0.099 122.853 122.820 0.220 0.000 2.401 80 A HA 0.187 4.890 4.320 0.172 -0.280 0.259 80 A C -1.730 176.011 177.584 0.262 0.000 1.103 80 A CA -0.771 51.392 52.037 0.209 0.000 0.789 80 A CB 0.889 20.026 19.000 0.228 0.000 1.035 80 A HN -1.023 7.108 8.150 0.214 0.147 0.491 81 Y N 3.501 123.853 120.300 0.087 0.000 2.364 81 Y HA 0.420 5.035 4.550 0.108 0.000 0.340 81 Y C -2.644 173.280 175.900 0.041 0.000 0.975 81 Y CA -3.444 54.692 58.100 0.059 0.000 1.089 81 Y CB 3.005 41.459 38.460 -0.011 0.000 1.192 81 Y HN -0.346 8.123 8.280 0.222 -0.056 0.454 82 P HA 0.484 5.039 4.420 -0.389 -0.369 0.271 82 P C -0.931 175.845 177.300 -0.874 0.000 1.226 82 P CA -0.277 62.507 63.100 -0.528 0.000 0.765 82 P CB 0.832 32.493 31.700 -0.064 0.000 0.835 83 R N -0.907 119.233 120.500 -0.601 0.000 2.566 83 R HA 0.288 4.723 4.340 0.158 0.000 0.388 83 R C -1.013 174.753 176.300 -0.890 0.000 0.989 83 R CA -1.237 54.675 56.100 -0.315 0.000 1.164 83 R CB 1.208 31.346 30.300 -0.269 0.000 1.459 83 R HN 0.347 8.289 8.270 -0.547 0.000 0.553 84 S N -1.675 112.980 115.700 -1.743 0.000 2.683 84 S HA 0.007 2.669 4.470 -3.014 0.000 0.269 84 S C -2.010 171.876 174.600 -1.189 0.000 1.165 84 S CA -0.813 56.188 58.200 -1.998 0.000 0.840 84 S CB 2.358 65.101 63.200 -0.761 0.000 1.169 84 S HN -0.822 6.846 8.310 -1.070 0.000 0.490 85 D N 1.343 121.408 120.400 -0.558 0.000 2.382 85 D HA 0.096 4.955 4.640 0.025 -0.204 0.240 85 D C -0.595 175.634 176.300 -0.119 0.000 1.146 85 D CA 1.480 55.400 54.000 -0.134 0.000 0.897 85 D CB 0.969 41.732 40.800 -0.063 0.000 1.197 85 D HN 0.113 8.163 8.370 -0.533 0.000 0.432 86 C N 0.976 120.259 119.300 -0.028 0.000 3.044 86 C HA 0.457 4.894 4.460 -0.038 0.000 0.315 86 C C -1.359 173.640 174.990 0.015 0.000 1.320 86 C CA -2.673 56.340 59.018 -0.008 0.000 1.582 86 C CB 3.627 31.389 27.740 0.037 0.000 2.039 86 C HN 0.247 8.379 8.230 0.014 0.106 0.466 87 K N 0.442 120.859 120.400 0.028 0.000 2.987 87 K HA 0.337 4.846 4.320 0.023 -0.175 0.224 87 K C -2.291 174.327 176.600 0.030 0.000 1.209 87 K CA 0.249 56.550 56.287 0.024 0.000 0.971 87 K CB 0.457 32.963 32.500 0.010 0.000 1.252 87 K HN 0.287 8.562 8.250 0.040 0.000 0.580 88 I N -0.602 119.988 120.570 0.033 0.000 1.843 88 I HA 0.301 4.484 4.170 0.021 0.000 0.321 88 I C -1.985 174.138 176.117 0.010 0.000 0.587 88 I CA -0.087 61.228 61.300 0.025 0.000 3.016 88 I CB 2.812 40.836 38.000 0.040 0.000 1.642 88 I HN 0.039 8.270 8.210 0.035 0.000 0.516 89 L N -4.179 117.043 121.223 -0.003 0.000 2.947 89 L HA 0.276 4.852 4.340 -0.013 -0.244 0.267 89 L C -2.506 174.332 176.870 -0.054 0.000 1.004 89 L CA -0.145 54.682 54.840 -0.021 0.000 0.937 89 L CB 3.375 45.420 42.059 -0.025 0.000 1.496 89 L HN -0.121 8.007 8.230 -0.001 0.102 0.409 90 T N -0.078 114.442 114.554 -0.057 0.000 3.087 90 T HA 0.190 4.524 4.350 -0.151 -0.074 0.283 90 T C 0.158 174.807 174.700 -0.085 0.000 0.956 90 T CA -0.365 61.680 62.100 -0.092 0.000 0.894 90 T CB 0.211 69.044 68.868 -0.058 0.000 1.160 90 T HN -0.038 8.179 8.240 -0.039 0.000 0.532 91 N N 2.467 121.132 118.700 -0.059 0.000 2.362 91 N HA -0.008 4.706 4.740 -0.044 0.000 0.211 91 N C -1.262 174.216 175.510 -0.053 0.000 1.170 91 N CA 1.298 54.321 53.050 -0.046 0.000 0.828 91 N CB 0.364 38.835 38.487 -0.027 0.000 1.034 91 N HN -0.305 7.948 8.380 -0.049 0.098 0.475 92 Q N -2.038 117.713 119.800 -0.080 0.000 2.435 92 Q HA 0.180 4.487 4.340 -0.055 0.000 0.282 92 Q C -2.429 173.492 176.000 -0.132 0.000 1.020 92 Q CA -0.407 55.350 55.803 -0.076 0.000 0.820 92 Q CB 2.772 31.478 28.738 -0.053 0.000 1.436 92 Q HN -0.764 7.317 8.270 -0.105 0.125 0.395 93 E N -0.545 119.592 120.200 -0.105 0.000 2.195 93 E HA 0.053 4.426 4.350 -0.207 -0.148 0.153 93 E C -0.681 175.896 176.600 -0.038 0.000 0.856 93 E CA 0.542 56.846 56.400 -0.160 0.000 1.326 93 E CB 0.101 29.637 29.700 -0.273 0.000 1.891 93 E HN 0.290 8.615 8.360 -0.058 0.000 0.660 94 E N 0.384 120.591 120.200 0.011 0.000 2.501 94 E HA -0.272 4.152 4.350 0.122 0.000 0.203 94 E C 0.864 177.525 176.600 0.102 0.000 1.072 94 E CA 2.042 58.493 56.400 0.085 0.000 0.885 94 E CB -0.737 29.008 29.700 0.075 0.000 0.813 94 E HN 0.272 8.630 8.360 -0.004 0.000 0.556 95 E N -1.072 119.161 120.200 0.056 0.000 2.455 95 E HA -0.282 4.103 4.350 0.058 0.000 0.202 95 E C 1.190 177.796 176.600 0.011 0.000 1.045 95 E CA 1.509 57.943 56.400 0.057 0.000 0.872 95 E CB -1.152 28.592 29.700 0.073 0.000 0.792 95 E HN 0.176 8.408 8.360 0.022 0.142 0.542 96 L N -3.040 118.157 121.223 -0.042 0.000 2.450 96 L HA -0.263 4.033 4.340 -0.264 -0.114 0.224 96 L C 0.540 176.912 176.870 -0.830 0.000 1.149 96 L CA 1.846 56.444 54.840 -0.403 0.000 0.816 96 L CB -0.033 41.719 42.059 -0.511 0.000 0.932 96 L HN -0.893 7.287 8.230 0.042 0.076 0.449 97 Y N 0.000 120.329 120.300 0.049 0.000 2.660 97 Y HA 0.000 4.564 4.550 0.024 0.000 0.201 97 Y CA 0.000 58.117 58.100 0.027 0.000 1.940 97 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 97 Y HN 0.000 8.241 8.280 0.055 0.072 0.758