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 2pru_1_B DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E 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 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 1 S C 0.000 174.598 174.600 -0.003 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 E N 3.487 123.688 120.200 0.001 0.000 2.028 2 E HA -0.106 4.249 4.350 0.007 0.000 0.191 2 E C 1.776 178.378 176.600 0.003 0.000 0.988 2 E CA 2.427 58.830 56.400 0.006 0.000 0.799 2 E CB -0.224 29.482 29.700 0.010 0.000 0.755 2 E HN 0.278 8.639 8.360 0.001 0.000 0.447 3 L N -0.753 120.471 121.223 0.000 0.000 2.307 3 L HA 0.061 4.402 4.340 0.001 0.000 0.211 3 L C 1.731 178.593 176.870 -0.014 0.000 1.099 3 L CA 2.448 57.286 54.840 -0.003 0.000 0.816 3 L CB -0.884 41.175 42.059 -0.000 0.000 0.952 3 L HN -0.289 7.941 8.230 -0.000 0.000 0.455 4 E N 0.073 120.264 120.200 -0.015 0.000 2.038 4 E HA -0.405 3.929 4.350 -0.027 0.000 0.195 4 E C 1.827 178.410 176.600 -0.028 0.000 1.000 4 E CA 4.264 60.650 56.400 -0.022 0.000 0.803 4 E CB -0.275 29.414 29.700 -0.018 0.000 0.750 4 E HN 0.457 8.790 8.360 -0.010 0.021 0.448 5 K N -3.302 117.086 120.400 -0.020 0.000 2.283 5 K HA -0.205 4.099 4.320 -0.026 0.000 0.202 5 K C 2.047 178.632 176.600 -0.026 0.000 1.048 5 K CA 2.575 58.849 56.287 -0.021 0.000 0.948 5 K CB -0.512 31.982 32.500 -0.010 0.000 0.742 5 K HN 0.001 8.136 8.250 -0.013 0.107 0.458 6 A N 1.002 123.807 122.820 -0.025 0.000 1.854 6 A HA -0.174 4.130 4.320 -0.026 0.000 0.214 6 A C 2.008 179.555 177.584 -0.062 0.000 1.192 6 A CA 2.753 54.771 52.037 -0.031 0.000 0.611 6 A CB -0.819 18.171 19.000 -0.017 0.000 0.832 6 A HN -0.556 7.429 8.150 -0.019 0.154 0.442 7 M N -0.854 118.708 119.600 -0.064 0.000 2.117 7 M HA -0.290 4.123 4.480 -0.111 0.000 0.262 7 M C 2.185 178.414 176.300 -0.117 0.000 1.065 7 M CA 2.717 57.960 55.300 -0.095 0.000 1.114 7 M CB -0.270 32.283 32.600 -0.079 0.000 1.361 7 M HN -0.206 8.055 8.290 -0.048 0.000 0.408 8 V N -1.297 118.564 119.914 -0.088 0.000 2.332 8 V HA -0.509 3.552 4.120 -0.099 0.000 0.248 8 V C 1.286 177.329 176.094 -0.084 0.000 1.055 8 V CA 4.592 66.841 62.300 -0.085 0.000 1.038 8 V CB -1.009 30.777 31.823 -0.062 0.000 0.651 8 V HN -0.252 7.896 8.190 -0.070 0.000 0.450 9 A N -0.510 122.267 122.820 -0.072 0.000 1.877 9 A HA -0.308 3.994 4.320 -0.030 0.000 0.216 9 A C 2.175 179.701 177.584 -0.095 0.000 1.186 9 A CA 3.220 55.225 52.037 -0.054 0.000 0.620 9 A CB -0.950 18.030 19.000 -0.033 0.000 0.822 9 A HN -0.647 7.464 8.150 -0.066 0.000 0.443 10 L N -2.797 118.304 121.223 -0.204 0.000 2.043 10 L HA -0.470 3.482 4.340 -0.646 0.000 0.212 10 L C 2.679 179.298 176.870 -0.418 0.000 1.075 10 L CA 3.283 57.832 54.840 -0.484 0.000 0.752 10 L CB -0.278 41.484 42.059 -0.496 0.000 0.891 10 L HN -0.566 7.561 8.230 -0.171 0.000 0.432 11 I N -1.938 118.492 120.570 -0.233 0.000 2.277 11 I HA -0.491 3.584 4.170 -0.159 0.000 0.243 11 I C 1.691 177.848 176.117 0.067 0.000 1.094 11 I CA 3.976 65.200 61.300 -0.127 0.000 1.393 11 I CB -0.090 37.798 38.000 -0.187 0.000 1.078 11 I HN -0.696 7.376 8.210 -0.214 0.010 0.417 12 D N 0.307 120.718 120.400 0.018 0.000 2.144 12 D HA -0.237 4.417 4.640 0.023 0.000 0.200 12 D C 2.420 178.812 176.300 0.153 0.000 0.978 12 D CA 3.641 57.663 54.000 0.036 0.000 0.833 12 D CB 0.284 41.055 40.800 -0.049 0.000 0.961 12 D HN 0.274 8.510 8.370 -0.043 0.108 0.470 13 V N -0.740 119.277 119.914 0.172 0.000 2.515 13 V HA -0.401 3.860 4.120 0.235 0.000 0.250 13 V C 1.154 177.463 176.094 0.357 0.000 1.058 13 V CA 3.953 66.406 62.300 0.256 0.000 1.064 13 V CB -0.187 31.783 31.823 0.245 0.000 0.675 13 V HN 0.119 8.371 8.190 0.104 0.000 0.461 14 F N 0.365 120.467 119.950 0.254 0.000 2.134 14 F HA -0.429 4.228 4.527 0.217 0.000 0.299 14 F C 2.004 177.938 175.800 0.224 0.000 1.097 14 F CA 3.485 61.647 58.000 0.270 0.000 1.264 14 F CB 0.248 39.432 39.000 0.306 0.000 1.001 14 F HN -0.922 7.560 8.300 0.462 0.096 0.479 15 H N 0.109 119.355 119.070 0.292 0.000 2.390 15 H HA -0.434 4.206 4.556 0.139 0.000 0.298 15 H C 1.213 176.591 175.328 0.083 0.000 1.106 15 H CA 2.934 59.072 56.048 0.151 0.000 1.297 15 H CB 0.292 30.127 29.762 0.122 0.000 1.375 15 H HN -0.184 8.337 8.280 0.518 0.069 0.509 16 Q N -4.963 115.038 119.800 0.335 0.000 2.084 16 Q HA -0.279 4.201 4.340 0.233 0.000 0.202 16 Q C 0.924 176.987 176.000 0.104 0.000 0.978 16 Q CA 1.346 57.289 55.803 0.233 0.000 0.844 16 Q CB 0.189 29.070 28.738 0.238 0.000 0.898 16 Q HN -0.537 7.838 8.270 0.371 0.118 0.426 17 Y N -0.950 119.292 120.300 -0.096 0.000 2.480 17 Y HA -0.106 4.373 4.550 -0.118 0.000 0.338 17 Y C 1.519 177.300 175.900 -0.197 0.000 1.220 17 Y CA 0.181 58.182 58.100 -0.166 0.000 1.430 17 Y CB 0.199 38.517 38.460 -0.238 0.000 1.311 17 Y HN -0.875 7.640 8.280 0.392 0.000 0.575 18 S N 1.714 117.356 115.700 -0.097 0.000 2.727 18 S HA -0.159 4.240 4.470 -0.118 0.000 0.226 18 S C -0.056 174.482 174.600 -0.105 0.000 0.963 18 S CA 1.321 59.454 58.200 -0.111 0.000 0.950 18 S CB -0.276 62.855 63.200 -0.113 0.000 0.779 18 S HN 0.636 8.865 8.310 -0.135 0.000 0.532 19 G N -1.519 107.204 108.800 -0.128 0.000 3.192 19 G HA2 0.289 4.192 3.960 -0.094 0.000 0.239 19 G HA3 0.289 4.169 3.960 -0.133 0.000 0.239 19 G C 0.476 175.268 174.900 -0.179 0.000 1.084 19 G CA -0.470 44.549 45.100 -0.134 0.000 0.784 19 G HN 0.158 8.263 8.290 -0.130 0.107 0.540 20 R N -0.623 119.731 120.500 -0.243 0.000 2.249 20 R HA -0.216 3.964 4.340 -0.266 0.000 0.230 20 R C -0.214 175.812 176.300 -0.456 0.000 1.121 20 R CA 1.874 57.788 56.100 -0.309 0.000 0.997 20 R CB -0.787 29.337 30.300 -0.293 0.000 0.867 20 R HN -0.599 7.475 8.270 -0.218 0.065 0.465 21 E N -3.239 116.810 120.200 -0.250 0.000 2.940 21 E HA 0.031 4.292 4.350 -0.149 0.000 0.203 21 E C 1.711 178.310 176.600 -0.002 0.000 0.995 21 E CA 0.789 57.118 56.400 -0.119 0.000 1.396 21 E CB 0.624 30.289 29.700 -0.058 0.000 1.310 21 E HN -0.504 7.697 8.360 -0.182 0.050 0.613 22 G N -0.561 108.219 108.800 -0.032 0.000 2.422 22 G HA2 -0.287 3.676 3.960 0.005 0.000 0.218 22 G HA3 -0.287 3.657 3.960 -0.026 0.000 0.218 22 G C 0.414 175.317 174.900 0.005 0.000 1.146 22 G CA 1.618 46.711 45.100 -0.011 0.000 0.769 22 G HN 0.364 8.614 8.290 -0.068 0.000 0.547 23 D N 1.041 121.440 120.400 -0.001 0.000 2.119 23 D HA -0.117 4.529 4.640 0.010 0.000 0.231 23 D C 0.659 176.991 176.300 0.052 0.000 0.999 23 D CA 2.009 56.018 54.000 0.015 0.000 0.915 23 D CB 0.710 41.509 40.800 -0.002 0.000 1.017 23 D HN -0.749 7.584 8.370 -0.025 0.023 0.437 24 K N -3.105 117.347 120.400 0.086 0.000 2.592 24 K HA 0.148 4.528 4.320 0.101 0.000 0.203 24 K C -0.433 176.298 176.600 0.217 0.000 1.070 24 K CA -1.270 55.091 56.287 0.123 0.000 1.062 24 K CB -0.064 32.503 32.500 0.111 0.000 0.814 24 K HN -0.087 8.256 8.250 0.083 -0.043 0.502 25 H N -4.642 114.481 119.070 0.089 0.000 3.211 25 H HA -0.452 4.346 4.556 0.087 -0.190 0.240 25 H C -2.061 173.412 175.328 0.242 0.000 1.148 25 H CA 1.989 58.110 56.048 0.121 0.000 1.160 25 H CB -0.733 29.092 29.762 0.106 0.000 1.232 25 H HN -0.109 8.168 8.280 0.140 0.086 0.321 26 K N -6.756 113.808 120.400 0.274 0.000 2.533 26 K HA 0.435 5.179 4.320 0.707 0.000 0.284 26 K C -2.554 174.163 176.600 0.194 0.000 1.025 26 K CA -1.493 55.068 56.287 0.457 0.000 0.900 26 K CB 4.899 37.688 32.500 0.482 0.000 1.519 26 K HN -0.688 7.711 8.250 0.181 -0.041 0.432 27 L N -0.473 120.860 121.223 0.183 0.000 2.342 27 L HA 0.298 4.623 4.340 -0.025 0.000 0.271 27 L C -0.635 176.258 176.870 0.039 0.000 1.008 27 L CA -1.846 52.992 54.840 -0.003 0.000 0.818 27 L CB 2.274 44.223 42.059 -0.183 0.000 1.296 27 L HN 0.318 8.825 8.230 0.463 0.000 0.427 28 K N 0.314 120.712 120.400 -0.003 0.000 2.336 28 K HA -0.163 4.162 4.320 0.007 0.000 0.262 28 K C 1.685 178.248 176.600 -0.062 0.000 0.992 28 K CA 0.086 56.363 56.287 -0.016 0.000 0.927 28 K CB -0.006 32.479 32.500 -0.025 0.000 0.956 28 K HN 0.454 8.783 8.250 -0.012 -0.087 0.495 29 K N 1.290 121.640 120.400 -0.084 0.000 2.283 29 K HA -0.276 3.920 4.320 -0.207 0.000 0.202 29 K C 1.752 178.229 176.600 -0.205 0.000 1.048 29 K CA 3.443 59.619 56.287 -0.185 0.000 0.948 29 K CB -0.225 32.137 32.500 -0.230 0.000 0.742 29 K HN -0.075 8.143 8.250 -0.054 0.000 0.458 30 S N -2.178 113.442 115.700 -0.133 0.000 2.419 30 S HA -0.267 4.128 4.470 -0.126 0.000 0.233 30 S C 1.215 175.749 174.600 -0.110 0.000 1.016 30 S CA 3.114 61.246 58.200 -0.113 0.000 0.974 30 S CB -0.505 62.652 63.200 -0.072 0.000 0.786 30 S HN 0.272 8.495 8.310 -0.099 0.027 0.492 31 E N 1.363 121.495 120.200 -0.113 0.000 2.170 31 E HA -0.010 4.305 4.350 -0.057 0.000 0.191 31 E C 1.879 178.375 176.600 -0.173 0.000 0.981 31 E CA 1.017 57.358 56.400 -0.098 0.000 0.830 31 E CB -0.227 29.424 29.700 -0.082 0.000 0.775 31 E HN -0.540 7.612 8.360 -0.112 0.141 0.470 32 L N 0.646 121.717 121.223 -0.252 0.000 2.191 32 L HA -0.227 3.829 4.340 -0.473 0.000 0.212 32 L C 1.179 177.858 176.870 -0.318 0.000 1.103 32 L CA 2.176 56.795 54.840 -0.369 0.000 0.769 32 L CB -0.623 41.201 42.059 -0.391 0.000 0.908 32 L HN -0.633 7.362 8.230 -0.220 0.104 0.438 33 K N 0.057 120.312 120.400 -0.242 0.000 2.001 33 K HA -0.431 3.775 4.320 -0.189 0.000 0.214 33 K C 2.026 178.554 176.600 -0.120 0.000 1.050 33 K CA 4.130 60.313 56.287 -0.174 0.000 0.934 33 K CB -0.481 31.941 32.500 -0.130 0.000 0.718 33 K HN -0.421 7.567 8.250 -0.232 0.123 0.443 34 E N -1.830 118.320 120.200 -0.083 0.000 2.150 34 E HA -0.307 4.031 4.350 -0.020 0.000 0.193 34 E C 2.587 179.180 176.600 -0.012 0.000 0.985 34 E CA 2.464 58.855 56.400 -0.015 0.000 0.814 34 E CB -0.384 29.345 29.700 0.048 0.000 0.752 34 E HN -0.602 7.705 8.360 -0.089 0.000 0.466 35 L N 0.414 121.559 121.223 -0.129 0.000 2.005 35 L HA -0.196 4.067 4.340 -0.129 0.000 0.207 35 L C 1.590 178.348 176.870 -0.187 0.000 1.072 35 L CA 2.716 57.392 54.840 -0.273 0.000 0.744 35 L CB 0.144 41.795 42.059 -0.681 0.000 0.895 35 L HN -0.754 7.254 8.230 -0.181 0.113 0.433 36 I N -6.661 113.795 120.570 -0.190 0.000 2.614 36 I HA -0.392 3.720 4.170 -0.097 0.000 0.258 36 I C 1.445 177.517 176.117 -0.075 0.000 1.189 36 I CA 2.848 64.079 61.300 -0.115 0.000 1.462 36 I CB -0.901 37.040 38.000 -0.098 0.000 1.092 36 I HN 0.058 8.130 8.210 -0.231 0.000 0.442 37 N N -1.048 117.609 118.700 -0.073 0.000 2.137 37 N HA -0.444 4.280 4.740 -0.027 0.000 0.190 37 N C 0.534 175.974 175.510 -0.117 0.000 1.017 37 N CA 3.116 56.133 53.050 -0.055 0.000 0.859 37 N CB 0.344 38.812 38.487 -0.033 0.000 1.002 37 N HN -0.112 8.118 8.380 -0.085 0.099 0.428 38 N N -2.337 116.287 118.700 -0.127 0.000 2.765 38 N HA 0.150 4.845 4.740 -0.330 -0.153 0.230 38 N C 0.864 176.257 175.510 -0.196 0.000 1.022 38 N CA 0.738 53.663 53.050 -0.208 0.000 1.106 38 N CB 1.759 40.154 38.487 -0.154 0.000 1.527 38 N HN -0.744 7.572 8.380 -0.086 0.012 0.507 39 E N 1.559 121.692 120.200 -0.112 0.000 1.979 39 E HA 0.115 4.381 4.350 -0.139 0.000 0.285 39 E C -0.661 175.925 176.600 -0.023 0.000 1.188 39 E CA -0.459 55.896 56.400 -0.075 0.000 1.214 39 E CB -1.491 28.203 29.700 -0.010 0.000 1.210 39 E HN -0.140 8.176 8.360 -0.073 0.000 0.477 40 L N 1.794 122.995 121.223 -0.036 0.000 2.691 40 L HA 0.312 4.685 4.340 0.055 0.000 0.185 40 L C -0.499 176.384 176.870 0.023 0.000 1.081 40 L CA 0.990 55.839 54.840 0.015 0.000 0.865 40 L CB 1.706 43.770 42.059 0.008 0.000 1.370 40 L HN 0.175 8.266 8.230 -0.089 0.085 0.488 41 S N -3.984 111.724 115.700 0.013 0.000 2.514 41 S HA 0.204 4.723 4.470 0.082 0.000 0.193 41 S C -0.587 174.104 174.600 0.152 0.000 0.790 41 S CA 0.409 58.657 58.200 0.081 0.000 0.958 41 S CB 0.735 63.993 63.200 0.098 0.000 1.696 41 S HN -0.162 8.138 8.310 -0.017 0.000 0.514 42 H N 0.098 119.113 119.070 -0.090 0.000 4.803 42 H HA -0.559 3.846 4.556 -0.354 -0.061 0.060 42 H C -0.272 174.744 175.328 -0.519 0.000 0.602 42 H CA 4.301 60.186 56.048 -0.272 0.000 0.950 42 H CB -0.918 28.793 29.762 -0.085 0.000 0.516 42 H HN -0.012 8.151 8.280 -0.195 0.000 0.809 43 F N -2.721 117.330 119.950 0.169 0.000 1.941 43 F HA 0.304 4.878 4.527 0.077 0.000 0.230 43 F C 0.048 175.889 175.800 0.069 0.000 1.181 43 F CA -0.102 57.955 58.000 0.094 0.000 1.294 43 F CB 2.407 41.455 39.000 0.079 0.000 1.748 43 F HN -0.577 7.871 8.300 0.314 0.040 0.419 44 L N -1.978 119.420 121.223 0.292 0.000 2.975 44 L HA -0.245 4.184 4.340 0.147 0.000 0.628 44 L C -1.841 175.113 176.870 0.139 0.000 1.006 44 L CA 0.465 55.405 54.840 0.167 0.000 1.321 44 L CB -0.848 41.283 42.059 0.120 0.000 1.705 44 L HN 0.175 8.621 8.230 0.359 0.000 0.822 45 E N -0.200 120.066 120.200 0.109 0.000 2.753 45 E HA 0.134 4.532 4.350 0.079 0.000 0.218 45 E C -0.616 176.013 176.600 0.048 0.000 0.956 45 E CA -0.041 56.405 56.400 0.077 0.000 1.244 45 E CB 1.034 30.773 29.700 0.065 0.000 1.114 45 E HN 0.338 8.758 8.360 0.100 0.000 0.530 46 E N -2.162 118.067 120.200 0.048 0.000 2.606 46 E HA 0.092 4.458 4.350 0.027 0.000 0.224 46 E C 0.304 176.927 176.600 0.038 0.000 0.930 46 E CA 0.331 56.752 56.400 0.034 0.000 1.125 46 E CB 1.639 31.353 29.700 0.023 0.000 1.123 46 E HN -0.263 8.271 8.360 0.062 -0.137 0.522 47 I N -0.128 120.471 120.570 0.048 0.000 3.313 47 I HA -0.211 3.986 4.170 0.044 0.000 0.233 47 I C 0.858 177.004 176.117 0.048 0.000 1.050 47 I CA 1.649 62.979 61.300 0.049 0.000 1.499 47 I CB 0.970 39.006 38.000 0.059 0.000 1.373 47 I HN 0.307 8.989 8.210 0.055 -0.439 0.458 48 K N -2.600 117.831 120.400 0.051 0.000 2.645 48 K HA -0.018 4.329 4.320 0.046 0.000 0.203 48 K C 1.254 177.881 176.600 0.046 0.000 1.653 48 K CA 0.840 57.156 56.287 0.049 0.000 1.138 48 K CB 0.164 32.698 32.500 0.056 0.000 1.515 48 K HN 0.094 8.377 8.250 0.054 0.000 0.592 49 E N 1.330 121.559 120.200 0.049 0.000 2.267 49 E HA -0.333 4.158 4.350 0.045 -0.114 0.197 49 E C 1.263 177.893 176.600 0.050 0.000 0.998 49 E CA 2.946 59.376 56.400 0.049 0.000 0.830 49 E CB -1.861 27.872 29.700 0.055 0.000 0.751 49 E HN 0.468 8.859 8.360 0.052 0.000 0.491 50 Q N -1.628 118.201 119.800 0.049 0.000 2.248 50 Q HA -0.305 4.065 4.340 0.050 0.000 0.208 50 Q C 2.310 178.333 176.000 0.039 0.000 0.984 50 Q CA 2.558 58.388 55.803 0.045 0.000 0.875 50 Q CB -1.154 27.608 28.738 0.040 0.000 0.910 50 Q HN 0.461 8.716 8.270 0.049 0.045 0.433 51 E N -0.171 120.051 120.200 0.037 0.000 2.042 51 E HA -0.179 4.189 4.350 0.030 0.000 0.189 51 E C 1.946 178.568 176.600 0.037 0.000 0.974 51 E CA 2.199 58.619 56.400 0.033 0.000 0.806 51 E CB 0.371 30.090 29.700 0.031 0.000 0.769 51 E HN -0.347 8.002 8.360 0.039 0.033 0.451 52 V N 0.254 120.192 119.914 0.040 0.000 2.407 52 V HA -0.481 3.664 4.120 0.042 0.000 0.248 52 V C 2.061 178.191 176.094 0.060 0.000 1.055 52 V CA 3.990 66.317 62.300 0.046 0.000 1.049 52 V CB -0.015 31.834 31.823 0.042 0.000 0.662 52 V HN -0.797 7.351 8.190 0.040 0.066 0.455 53 V N 0.010 119.958 119.914 0.056 0.000 2.332 53 V HA -0.549 3.610 4.120 0.066 0.000 0.248 53 V C 1.476 177.596 176.094 0.043 0.000 1.055 53 V CA 5.550 67.882 62.300 0.054 0.000 1.038 53 V CB -0.514 31.338 31.823 0.048 0.000 0.651 53 V HN 0.724 8.832 8.190 0.052 0.113 0.450 54 D N -1.340 119.083 120.400 0.038 0.000 2.117 54 D HA -0.318 4.336 4.640 0.024 0.000 0.198 54 D C 1.854 178.174 176.300 0.034 0.000 0.982 54 D CA 3.608 57.626 54.000 0.030 0.000 0.828 54 D CB -0.062 40.754 40.800 0.027 0.000 0.967 54 D HN -0.595 7.791 8.370 0.040 0.008 0.464 55 K N -0.628 119.798 120.400 0.043 0.000 2.097 55 K HA -0.268 4.075 4.320 0.039 0.000 0.205 55 K C 2.866 179.513 176.600 0.078 0.000 1.050 55 K CA 3.038 59.354 56.287 0.049 0.000 0.938 55 K CB 0.094 32.620 32.500 0.043 0.000 0.718 55 K HN -0.600 7.607 8.250 0.043 0.068 0.442 56 V N 2.438 122.414 119.914 0.104 0.000 2.295 56 V HA -0.446 3.847 4.120 0.288 0.000 0.246 56 V C 2.053 178.187 176.094 0.067 0.000 1.049 56 V CA 4.129 66.533 62.300 0.173 0.000 1.024 56 V CB 0.157 32.107 31.823 0.211 0.000 0.648 56 V HN 0.708 8.834 8.190 0.088 0.117 0.447 57 M N -2.495 117.115 119.600 0.017 0.000 2.202 57 M HA -0.415 4.024 4.480 -0.069 0.000 0.262 57 M C 2.522 178.814 176.300 -0.013 0.000 1.063 57 M CA 2.073 57.358 55.300 -0.024 0.000 1.097 57 M CB -1.797 30.793 32.600 -0.016 0.000 1.382 57 M HN 0.212 8.336 8.290 0.030 0.184 0.413 58 E N -0.535 119.674 120.200 0.016 0.000 2.015 58 E HA -0.233 4.122 4.350 0.007 0.000 0.191 58 E C 2.389 179.007 176.600 0.030 0.000 0.991 58 E CA 3.214 59.625 56.400 0.019 0.000 0.802 58 E CB -0.274 29.442 29.700 0.026 0.000 0.759 58 E HN -0.439 7.926 8.360 0.027 0.012 0.447 59 T N 0.867 115.462 114.554 0.068 0.000 2.788 59 T HA -0.291 4.104 4.350 0.075 0.000 0.268 59 T C 2.105 176.865 174.700 0.100 0.000 1.044 59 T CA 3.707 65.871 62.100 0.106 0.000 1.139 59 T CB -0.293 68.678 68.868 0.171 0.000 0.867 59 T HN -0.274 8.014 8.240 0.081 0.000 0.454 60 L N 1.366 122.608 121.223 0.032 0.000 1.990 60 L HA -0.436 3.748 4.340 -0.259 0.000 0.213 60 L C 1.024 177.834 176.870 -0.100 0.000 1.072 60 L CA 4.399 59.136 54.840 -0.171 0.000 0.755 60 L CB -0.346 41.516 42.059 -0.328 0.000 0.889 60 L HN 0.592 8.742 8.230 0.055 0.113 0.432 61 D N -3.260 117.101 120.400 -0.065 0.000 2.117 61 D HA -0.264 4.339 4.640 -0.061 0.000 0.198 61 D C 1.126 177.415 176.300 -0.019 0.000 0.982 61 D CA 3.089 57.061 54.000 -0.046 0.000 0.828 61 D CB 0.423 41.202 40.800 -0.036 0.000 0.967 61 D HN -0.664 7.672 8.370 -0.056 0.000 0.464 62 N N -1.935 116.765 118.700 -0.001 0.000 2.135 62 N HA -0.137 4.605 4.740 0.003 0.000 0.186 62 N C 1.797 177.317 175.510 0.018 0.000 1.027 62 N CA 2.114 55.170 53.050 0.010 0.000 0.849 62 N CB 0.554 39.051 38.487 0.016 0.000 1.002 62 N HN -0.403 7.979 8.380 0.003 0.000 0.425 63 D N -0.584 119.837 120.400 0.035 0.000 2.162 63 D HA -0.051 4.611 4.640 0.035 0.000 0.203 63 D C 1.957 178.281 176.300 0.039 0.000 0.967 63 D CA 1.872 55.901 54.000 0.047 0.000 0.840 63 D CB 0.640 41.491 40.800 0.084 0.000 0.972 63 D HN 0.173 8.457 8.370 0.045 0.112 0.482 64 G N -0.240 108.575 108.800 0.026 0.000 3.452 64 G HA2 -0.029 3.952 3.960 0.034 0.000 0.258 64 G HA3 -0.029 3.998 3.960 -0.018 -0.077 0.258 64 G C -0.613 174.287 174.900 0.001 0.000 1.305 64 G CA -0.254 44.852 45.100 0.011 0.000 1.514 64 G HN -0.365 7.934 8.290 0.016 0.000 0.593 65 D N 1.022 121.427 120.400 0.007 0.000 2.277 65 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 65 D C 0.923 177.230 176.300 0.011 0.000 0.962 65 D CA 1.828 55.831 54.000 0.005 0.000 0.865 65 D CB 0.173 40.977 40.800 0.005 0.000 0.939 65 D HN -0.304 7.960 8.370 0.014 0.114 0.510 66 G N -1.047 107.764 108.800 0.018 0.000 2.473 66 G HA2 -0.103 3.870 3.960 0.021 0.000 0.212 66 G HA3 -0.103 3.872 3.960 0.024 0.000 0.212 66 G C -1.890 173.030 174.900 0.033 0.000 1.211 66 G CA 0.769 45.883 45.100 0.024 0.000 0.813 66 G HN -0.229 8.038 8.290 0.020 0.035 0.541 67 E N -4.710 115.513 120.200 0.040 0.000 2.421 67 E HA 0.037 4.422 4.350 0.058 0.000 0.276 67 E C -2.959 173.682 176.600 0.069 0.000 1.154 67 E CA -1.203 55.233 56.400 0.060 0.000 0.883 67 E CB 1.488 31.235 29.700 0.078 0.000 1.429 67 E HN -0.795 7.587 8.360 0.037 0.000 0.436 68 C N 2.073 121.436 119.300 0.105 0.000 2.397 68 C HA 0.527 5.219 4.460 0.112 -0.164 0.325 68 C C -1.492 173.596 174.990 0.163 0.000 1.201 68 C CA -1.661 57.431 59.018 0.125 0.000 1.377 68 C CB 2.736 30.531 27.740 0.092 0.000 2.038 68 C HN 0.334 8.648 8.230 0.140 0.000 0.457 69 D N 6.514 126.954 120.400 0.066 0.000 2.387 69 D HA 0.131 4.750 4.640 -0.036 0.000 0.255 69 D C 1.322 177.591 176.300 -0.052 0.000 1.081 69 D CA -1.609 52.340 54.000 -0.085 0.000 0.994 69 D CB 2.883 43.511 40.800 -0.287 0.000 1.127 69 D HN -0.446 8.166 8.370 0.059 -0.207 0.513 70 F N -0.475 119.416 119.950 -0.100 0.000 2.269 70 F HA -0.264 4.304 4.527 0.068 0.000 0.301 70 F C 1.416 177.220 175.800 0.007 0.000 1.082 70 F CA 2.303 60.248 58.000 -0.092 0.000 1.360 70 F CB -0.676 38.152 39.000 -0.286 0.000 1.041 70 F HN 0.297 8.341 8.300 -0.428 0.000 0.512 71 Q N 0.298 119.887 119.800 -0.352 0.000 2.124 71 Q HA -0.317 3.981 4.340 -0.070 0.000 0.202 71 Q C 2.391 178.378 176.000 -0.022 0.000 0.977 71 Q CA 3.102 58.795 55.803 -0.183 0.000 0.850 71 Q CB -0.521 28.031 28.738 -0.311 0.000 0.901 71 Q HN 0.360 8.471 8.270 -0.887 -0.373 0.429 72 E N -0.087 120.134 120.200 0.034 0.000 2.230 72 E HA -0.196 4.178 4.350 0.040 0.000 0.192 72 E C 2.130 178.947 176.600 0.363 0.000 0.987 72 E CA 1.742 58.237 56.400 0.159 0.000 0.841 72 E CB -0.186 29.650 29.700 0.227 0.000 0.783 72 E HN -0.591 7.630 8.360 -0.020 0.127 0.481 73 F N 3.065 123.108 119.950 0.154 0.000 2.065 73 F HA -0.403 4.232 4.527 0.180 0.000 0.298 73 F C 1.431 177.308 175.800 0.128 0.000 1.112 73 F CA 3.162 61.257 58.000 0.158 0.000 1.212 73 F CB -0.017 39.061 39.000 0.129 0.000 0.975 73 F HN 0.303 8.637 8.300 0.361 0.182 0.476 74 M N -0.699 119.115 119.600 0.357 0.000 2.086 74 M HA -0.477 4.121 4.480 0.196 0.000 0.261 74 M C 1.387 177.758 176.300 0.119 0.000 1.067 74 M CA 2.770 58.179 55.300 0.182 0.000 1.116 74 M CB -0.380 32.268 32.600 0.079 0.000 1.348 74 M HN -0.227 8.247 8.290 0.306 0.000 0.407 75 A N -0.524 122.333 122.820 0.062 0.000 1.859 75 A HA -0.377 3.885 4.320 -0.096 0.000 0.217 75 A C 2.046 179.560 177.584 -0.116 0.000 1.198 75 A CA 3.084 55.064 52.037 -0.094 0.000 0.629 75 A CB -1.143 17.717 19.000 -0.234 0.000 0.830 75 A HN -0.386 7.748 8.150 0.093 0.071 0.446 76 F N -2.630 117.333 119.950 0.022 0.000 2.102 76 F HA -0.311 4.212 4.527 -0.007 0.000 0.298 76 F C 2.147 177.952 175.800 0.009 0.000 1.105 76 F CA 4.531 62.533 58.000 0.003 0.000 1.239 76 F CB -0.225 38.764 39.000 -0.018 0.000 0.991 76 F HN 0.160 8.482 8.300 0.215 0.107 0.474 77 V N -0.075 119.966 119.914 0.213 0.000 2.548 77 V HA -0.442 3.747 4.120 0.115 0.000 0.249 77 V C 0.598 176.732 176.094 0.067 0.000 1.055 77 V CA 2.427 64.809 62.300 0.136 0.000 1.065 77 V CB -0.566 31.359 31.823 0.170 0.000 0.681 77 V HN -0.614 7.735 8.190 0.266 0.000 0.462 78 A N 0.438 123.281 122.820 0.038 0.000 1.930 78 A HA -0.244 4.057 4.320 -0.031 0.000 0.215 78 A C 1.977 179.528 177.584 -0.055 0.000 1.176 78 A CA 3.197 55.218 52.037 -0.026 0.000 0.632 78 A CB -0.199 18.773 19.000 -0.048 0.000 0.819 78 A HN 0.253 8.422 8.150 0.060 0.017 0.445 79 M N -1.239 118.330 119.600 -0.052 0.000 2.200 79 M HA -0.004 4.425 4.480 -0.085 0.000 0.265 79 M C 1.963 178.251 176.300 -0.020 0.000 1.066 79 M CA 3.042 58.303 55.300 -0.066 0.000 1.127 79 M CB 0.469 33.001 32.600 -0.113 0.000 1.379 79 M HN 0.176 8.333 8.290 -0.045 0.106 0.420 80 V N -5.252 114.676 119.914 0.022 0.000 2.515 80 V HA -0.265 3.878 4.120 0.039 0.000 0.250 80 V C 1.284 177.392 176.094 0.023 0.000 1.058 80 V CA 3.132 65.455 62.300 0.040 0.000 1.064 80 V CB -0.734 31.130 31.823 0.067 0.000 0.675 80 V HN -0.125 8.090 8.190 0.042 0.000 0.461 81 T N -0.502 114.054 114.554 0.004 0.000 2.985 81 T HA -0.165 4.190 4.350 0.007 0.000 0.266 81 T C 0.716 175.399 174.700 -0.027 0.000 1.076 81 T CA 3.449 65.541 62.100 -0.013 0.000 1.135 81 T CB 0.160 69.005 68.868 -0.038 0.000 0.890 81 T HN -0.619 7.509 8.240 0.001 0.113 0.480 82 T N -2.508 112.020 114.554 -0.043 0.000 3.556 82 T HA 0.120 4.458 4.350 -0.019 0.000 0.204 82 T C -1.238 173.457 174.700 -0.008 0.000 0.896 82 T CA -0.384 61.689 62.100 -0.045 0.000 1.380 82 T CB 1.369 70.159 68.868 -0.130 0.000 1.584 82 T HN -0.611 7.441 8.240 -0.044 0.162 0.411 83 A N 0.848 123.650 122.820 -0.029 0.000 1.978 83 A HA -0.249 4.050 4.320 -0.035 0.000 0.260 83 A C -0.890 176.703 177.584 0.014 0.000 1.340 83 A CA 1.352 53.380 52.037 -0.015 0.000 0.740 83 A CB -1.846 17.149 19.000 -0.009 0.000 1.189 83 A HN 0.466 8.579 8.150 -0.060 0.000 0.299 84 C N -2.226 117.088 119.300 0.024 0.000 3.877 84 C HA 0.173 4.651 4.460 0.030 0.000 0.391 84 C C -1.019 174.024 174.990 0.089 0.000 1.417 84 C CA -0.026 59.023 59.018 0.052 0.000 2.039 84 C CB 0.448 28.245 27.740 0.095 0.000 2.409 84 C HN -0.084 8.148 8.230 0.005 0.000 0.448 85 H N 2.262 121.314 119.070 -0.030 0.000 2.587 85 H HA 0.116 4.642 4.556 -0.050 0.000 0.133 85 H C -0.481 174.837 175.328 -0.016 0.000 1.140 85 H CA 0.511 56.538 56.048 -0.035 0.000 1.119 85 H CB 1.819 31.542 29.762 -0.064 0.000 0.844 85 H HN 0.197 8.556 8.280 0.132 0.000 0.265 86 E N -1.475 118.794 120.200 0.114 0.000 3.555 86 E HA 0.062 4.297 4.350 -0.191 0.000 0.221 86 E C -0.258 176.284 176.600 -0.096 0.000 1.206 86 E CA -0.269 56.096 56.400 -0.058 0.000 1.290 86 E CB -0.017 29.683 29.700 -0.001 0.000 2.882 86 E HN -0.025 8.519 8.360 0.307 0.000 0.845 87 F N -0.407 119.661 119.950 0.196 0.000 2.641 87 F HA 0.312 4.942 4.527 0.172 0.000 0.302 87 F C 0.551 176.479 175.800 0.213 0.000 1.098 87 F CA -0.672 57.439 58.000 0.185 0.000 1.318 87 F CB 0.298 39.385 39.000 0.145 0.000 1.035 87 F HN -0.055 8.541 8.300 0.494 0.000 0.551 88 F N 1.760 121.854 119.950 0.241 0.000 2.120 88 F HA -0.433 4.182 4.527 0.146 0.000 0.300 88 F C 0.659 176.534 175.800 0.125 0.000 1.095 88 F CA 3.291 61.384 58.000 0.155 0.000 1.249 88 F CB 0.241 39.301 39.000 0.101 0.000 0.995 88 F HN -0.664 7.987 8.300 0.507 -0.046 0.480 89 E N -3.607 116.693 120.200 0.167 0.000 2.479 89 E HA -0.109 4.175 4.350 -0.110 0.000 0.193 89 E C -0.210 176.459 176.600 0.116 0.000 1.049 89 E CA 0.603 57.042 56.400 0.065 0.000 0.870 89 E CB 0.473 30.267 29.700 0.157 0.000 0.944 89 E HN 0.168 8.694 8.360 0.297 0.013 0.492 90 H N -2.079 117.026 119.070 0.057 0.000 1.775 90 H HA 0.182 4.761 4.556 0.038 0.000 0.164 90 H C -0.976 174.416 175.328 0.107 0.000 0.968 90 H CA 0.237 56.334 56.048 0.082 0.000 1.007 90 H CB 2.558 32.390 29.762 0.116 0.000 0.967 90 H HN -0.396 7.829 8.280 0.223 0.189 0.327 91 E N 0.000 120.410 120.200 0.349 0.000 2.725 91 E HA 0.000 4.535 4.350 0.308 0.000 0.291 91 E CA 0.000 56.541 56.400 0.236 0.000 0.976 91 E CB 0.000 29.710 29.700 0.017 0.000 0.812 91 E HN 0.000 8.567 8.360 0.508 0.097 0.440