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 2a3s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESKPPYSYAQ LIVQAISSAQ DRQLTLSGIY AHITKHYPYY RTADKGWQNS DATA SEQUENCE IRHNLSLNRY FIKVPRSQEE PGKGSFWRID PASEAKLVEQ AFRKRRQRGV DATA SEQUENCE S 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 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 1 E C 0.000 176.582 176.600 -0.029 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.703 29.700 0.006 0.000 0.812 2 S N -1.306 114.338 115.700 -0.093 0.000 5.096 2 S HA -0.017 4.398 4.470 -0.091 0.000 0.162 2 S C -0.755 173.510 174.600 -0.558 0.000 1.106 2 S CA 0.070 58.186 58.200 -0.141 0.000 1.330 2 S CB 1.068 64.332 63.200 0.106 0.000 1.881 2 S HN -0.288 7.953 8.310 -0.116 0.000 0.584 3 K N 3.276 123.472 120.400 -0.340 0.000 2.602 3 K HA 0.497 4.397 4.320 -0.700 0.000 0.201 3 K C -1.827 174.630 176.600 -0.238 0.000 1.070 3 K CA -2.937 53.105 56.287 -0.409 0.000 1.026 3 K CB 1.066 33.453 32.500 -0.189 0.000 1.534 3 K HN 0.047 8.218 8.250 -0.132 0.000 0.560 4 P HA 0.146 4.502 4.420 -0.107 0.000 0.220 4 P C -1.029 176.229 177.300 -0.069 0.000 1.152 4 P CA 1.467 64.486 63.100 -0.134 0.000 0.812 4 P CB -1.020 30.598 31.700 -0.136 0.000 0.792 5 P HA -0.091 4.375 4.420 0.077 0.000 0.209 5 P C -0.749 176.733 177.300 0.303 0.000 1.201 5 P CA 1.052 64.203 63.100 0.086 0.000 0.911 5 P CB 0.158 31.853 31.700 -0.008 0.000 0.758 6 Y N -1.967 118.362 120.300 0.048 0.000 2.309 6 Y HA 0.059 4.570 4.550 -0.065 0.000 0.327 6 Y C 0.175 175.979 175.900 -0.160 0.000 1.172 6 Y CA -0.840 57.220 58.100 -0.065 0.000 1.280 6 Y CB 0.225 38.565 38.460 -0.200 0.000 1.234 6 Y HN -0.515 7.935 8.280 0.283 0.000 0.512 7 S N -1.617 114.067 115.700 -0.027 0.000 2.704 7 S HA 0.130 4.346 4.470 -0.424 0.000 0.305 7 S C 0.107 174.619 174.600 -0.146 0.000 1.107 7 S CA -2.209 55.868 58.200 -0.205 0.000 0.993 7 S CB 2.470 65.622 63.200 -0.080 0.000 1.110 7 S HN 0.005 8.304 8.310 -0.018 0.000 0.534 8 Y N 2.482 122.875 120.300 0.155 0.000 3.028 8 Y HA -0.052 4.603 4.550 0.176 0.000 0.381 8 Y C -0.586 175.396 175.900 0.136 0.000 1.139 8 Y CA -0.481 57.715 58.100 0.160 0.000 2.013 8 Y CB -2.647 35.919 38.460 0.177 0.000 2.146 8 Y HN 0.504 8.506 8.280 -0.463 0.000 0.412 9 A N -1.484 121.499 122.820 0.272 0.000 1.583 9 A HA 0.132 4.911 4.320 0.520 -0.148 0.191 9 A C -0.117 177.763 177.584 0.492 0.000 2.021 9 A CA 1.134 53.389 52.037 0.363 0.000 1.623 9 A CB 0.847 19.953 19.000 0.176 0.000 1.582 9 A HN 0.211 8.463 8.150 0.207 0.023 0.283 10 Q N 0.207 120.143 119.800 0.227 0.000 2.339 10 Q HA -0.025 4.388 4.340 0.121 0.000 0.205 10 Q C 1.540 177.469 176.000 -0.118 0.000 0.925 10 Q CA 2.579 58.410 55.803 0.046 0.000 0.898 10 Q CB 0.790 29.461 28.738 -0.112 0.000 1.013 10 Q HN -0.368 7.986 8.270 0.140 0.000 0.504 11 L N 0.809 121.983 121.223 -0.082 0.000 2.083 11 L HA -0.291 3.805 4.340 -0.406 0.000 0.209 11 L C 1.615 178.412 176.870 -0.121 0.000 1.083 11 L CA 3.469 58.223 54.840 -0.144 0.000 0.752 11 L CB -0.115 41.988 42.059 0.074 0.000 0.899 11 L HN 0.238 8.379 8.230 0.021 0.101 0.433 12 I N -2.842 117.721 120.570 -0.012 0.000 2.226 12 I HA -0.448 3.571 4.170 -0.251 0.000 0.245 12 I C 1.778 177.781 176.117 -0.191 0.000 1.100 12 I CA 2.337 63.512 61.300 -0.208 0.000 1.374 12 I CB -1.971 35.716 38.000 -0.522 0.000 1.057 12 I HN -0.300 7.972 8.210 0.119 0.009 0.413 13 V N 1.165 121.172 119.914 0.155 0.000 2.219 13 V HA -0.700 3.584 4.120 0.273 0.000 0.248 13 V C 2.124 178.096 176.094 -0.204 0.000 1.053 13 V CA 5.075 67.443 62.300 0.114 0.000 1.009 13 V CB -0.501 31.366 31.823 0.074 0.000 0.636 13 V HN -0.781 7.576 8.190 0.409 0.079 0.445 14 Q N -1.130 118.461 119.800 -0.347 0.000 2.234 14 Q HA -0.375 3.722 4.340 -0.404 0.000 0.206 14 Q C 2.241 177.890 176.000 -0.586 0.000 0.980 14 Q CA 3.152 58.704 55.803 -0.420 0.000 0.869 14 Q CB -0.158 28.313 28.738 -0.444 0.000 0.912 14 Q HN -0.459 7.596 8.270 -0.359 0.000 0.436 15 A N -1.101 121.277 122.820 -0.737 0.000 1.854 15 A HA -0.219 2.008 4.320 -3.488 0.000 0.214 15 A C 1.628 178.775 177.584 -0.728 0.000 1.192 15 A CA 2.693 53.915 52.037 -1.358 0.000 0.611 15 A CB 0.086 18.722 19.000 -0.608 0.000 0.832 15 A HN -0.442 7.281 8.150 -0.483 0.137 0.442 16 I N -4.474 115.878 120.570 -0.362 0.000 2.296 16 I HA -0.330 3.783 4.170 -0.094 0.000 0.242 16 I C 2.447 178.531 176.117 -0.056 0.000 1.087 16 I CA 2.957 64.171 61.300 -0.144 0.000 1.393 16 I CB -0.335 37.596 38.000 -0.114 0.000 1.093 16 I HN 0.802 8.665 8.210 -0.358 0.132 0.421 17 S N 1.630 117.290 115.700 -0.067 0.000 2.365 17 S HA -0.264 4.220 4.470 0.022 0.000 0.225 17 S C 1.695 176.280 174.600 -0.024 0.000 1.039 17 S CA 3.009 61.189 58.200 -0.034 0.000 1.033 17 S CB -0.407 62.734 63.200 -0.099 0.000 0.887 17 S HN 0.424 8.574 8.310 -0.090 0.106 0.447 18 S N -0.849 114.816 115.700 -0.060 0.000 2.607 18 S HA -0.139 4.347 4.470 0.027 0.000 0.224 18 S C -0.601 174.098 174.600 0.165 0.000 0.969 18 S CA 0.427 58.650 58.200 0.037 0.000 0.927 18 S CB 0.125 63.329 63.200 0.006 0.000 0.772 18 S HN -0.611 7.496 8.310 -0.156 0.109 0.533 19 A N 0.566 123.486 122.820 0.166 0.000 2.262 19 A HA -0.094 4.373 4.320 0.245 0.000 0.273 19 A C 0.292 177.940 177.584 0.107 0.000 1.202 19 A CA -0.086 52.059 52.037 0.180 0.000 0.811 19 A CB 0.748 19.825 19.000 0.128 0.000 1.159 19 A HN -0.523 7.442 8.150 0.069 0.226 0.505 20 Q N -0.782 119.070 119.800 0.087 0.000 1.861 20 Q HA -0.367 4.015 4.340 0.070 0.000 0.242 20 Q C 0.533 176.583 176.000 0.082 0.000 1.025 20 Q CA 2.357 58.206 55.803 0.077 0.000 0.886 20 Q CB -0.129 28.653 28.738 0.073 0.000 0.969 20 Q HN 0.328 8.645 8.270 0.078 0.000 0.418 21 D N -0.655 119.801 120.400 0.095 0.000 2.278 21 D HA -0.098 4.589 4.640 0.078 0.000 0.228 21 D C -0.173 176.181 176.300 0.091 0.000 1.020 21 D CA 1.409 55.464 54.000 0.091 0.000 0.922 21 D CB 1.333 42.192 40.800 0.098 0.000 1.051 21 D HN 0.173 8.609 8.370 0.110 0.000 0.452 22 R N -6.630 113.934 120.500 0.108 0.000 2.512 22 R HA 0.153 4.700 4.340 0.079 -0.160 0.191 22 R C -2.685 173.690 176.300 0.125 0.000 0.622 22 R CA -0.151 56.009 56.100 0.100 0.000 0.844 22 R CB -0.425 29.934 30.300 0.098 0.000 1.228 22 R HN 0.058 8.408 8.270 0.132 0.000 0.587 23 Q N -2.592 117.307 119.800 0.166 0.000 2.389 23 Q HA 0.728 5.229 4.340 0.205 -0.038 0.277 23 Q C -2.199 173.929 176.000 0.213 0.000 1.082 23 Q CA -1.790 54.170 55.803 0.261 0.000 0.810 23 Q CB 3.699 32.679 28.738 0.404 0.000 1.374 23 Q HN -0.341 8.026 8.270 0.161 0.000 0.422 24 L N -0.201 121.126 121.223 0.174 0.000 2.393 24 L HA 0.431 4.596 4.340 -0.292 0.000 0.260 24 L C -1.485 175.414 176.870 0.048 0.000 1.002 24 L CA -0.980 53.816 54.840 -0.073 0.000 0.818 24 L CB 4.681 46.649 42.059 -0.152 0.000 1.369 24 L HN 0.555 8.812 8.230 0.254 0.125 0.412 25 T N 0.468 114.925 114.554 -0.160 0.000 2.912 25 T HA 0.187 4.705 4.350 0.281 0.000 0.280 25 T C 1.036 175.628 174.700 -0.180 0.000 0.989 25 T CA -2.749 59.362 62.100 0.019 0.000 0.995 25 T CB 1.855 70.715 68.868 -0.015 0.000 1.077 25 T HN -0.197 7.822 8.240 -0.369 0.000 0.531 26 L N 2.039 123.192 121.223 -0.116 0.000 1.971 26 L HA -0.293 3.760 4.340 -0.480 0.000 0.215 26 L C 1.674 177.992 176.870 -0.921 0.000 1.072 26 L CA 4.247 58.859 54.840 -0.380 0.000 0.758 26 L CB -0.023 42.003 42.059 -0.056 0.000 0.889 26 L HN 0.588 8.851 8.230 0.056 0.000 0.433 27 S N -4.471 110.985 115.700 -0.406 0.000 2.754 27 S HA -0.099 4.297 4.470 -0.125 0.000 0.223 27 S C 1.252 175.682 174.600 -0.284 0.000 0.951 27 S CA 0.733 58.778 58.200 -0.257 0.000 0.954 27 S CB -0.974 62.212 63.200 -0.024 0.000 0.780 27 S HN -0.482 7.713 8.310 -0.192 0.000 0.509 28 G N 1.467 110.023 108.800 -0.406 0.000 2.662 28 G HA2 0.094 3.949 3.960 -0.173 0.000 0.207 28 G HA3 0.094 3.874 3.960 -0.300 0.000 0.207 28 G C 0.513 175.289 174.900 -0.208 0.000 1.154 28 G CA 0.947 45.889 45.100 -0.264 0.000 0.837 28 G HN 0.322 8.033 8.290 -0.532 0.260 0.580 29 I N 3.340 123.682 120.570 -0.380 0.000 2.335 29 I HA -0.380 3.716 4.170 -0.124 0.000 0.251 29 I C 0.504 176.675 176.117 0.089 0.000 1.129 29 I CA 2.644 63.810 61.300 -0.224 0.000 1.402 29 I CB -0.337 37.437 38.000 -0.376 0.000 1.069 29 I HN 0.057 7.948 8.210 -0.531 0.000 0.424 30 Y N -1.813 118.524 120.300 0.062 0.000 2.130 30 Y HA -0.305 4.566 4.550 0.535 0.000 0.287 30 Y C 1.610 177.659 175.900 0.248 0.000 1.124 30 Y CA 1.359 59.565 58.100 0.178 0.000 1.118 30 Y CB -1.904 36.454 38.460 -0.170 0.000 0.994 30 Y HN -0.744 7.038 8.280 -0.786 0.027 0.497 31 A N -2.559 120.421 122.820 0.267 0.000 2.131 31 A HA -0.349 4.089 4.320 0.197 0.000 0.220 31 A C 0.987 178.688 177.584 0.195 0.000 1.158 31 A CA 2.275 54.422 52.037 0.183 0.000 0.665 31 A CB -0.826 18.220 19.000 0.077 0.000 0.795 31 A HN -0.428 7.821 8.150 0.165 0.000 0.460 32 H N -1.216 117.939 119.070 0.142 0.000 2.276 32 H HA -0.226 4.439 4.556 0.180 0.000 0.307 32 H C 2.122 177.626 175.328 0.293 0.000 1.061 32 H CA 3.383 59.541 56.048 0.183 0.000 1.336 32 H CB 1.060 30.887 29.762 0.108 0.000 1.396 32 H HN -0.603 7.692 8.280 0.306 0.168 0.503 33 I N -3.569 117.350 120.570 0.581 0.000 2.118 33 I HA -0.508 3.978 4.170 0.526 0.000 0.241 33 I C 1.626 178.012 176.117 0.448 0.000 1.070 33 I CA 3.602 65.178 61.300 0.460 0.000 1.327 33 I CB -0.758 37.371 38.000 0.214 0.000 1.034 33 I HN -0.367 8.143 8.210 0.500 0.000 0.405 34 T N -0.212 114.575 114.554 0.389 0.000 2.996 34 T HA -0.319 4.494 4.350 0.382 -0.233 0.271 34 T C 0.953 175.766 174.700 0.188 0.000 1.126 34 T CA 2.424 64.720 62.100 0.327 0.000 1.103 34 T CB -0.210 68.840 68.868 0.305 0.000 0.870 34 T HN -0.375 8.106 8.240 0.401 0.000 0.528 35 K N -1.145 119.324 120.400 0.116 0.000 2.076 35 K HA -0.174 4.074 4.320 -0.119 0.000 0.204 35 K C 1.453 177.880 176.600 -0.289 0.000 1.051 35 K CA 2.089 58.270 56.287 -0.176 0.000 0.949 35 K CB 0.282 32.532 32.500 -0.417 0.000 0.726 35 K HN -0.278 7.886 8.250 0.211 0.212 0.443 36 H N -5.822 113.343 119.070 0.158 0.000 2.654 36 H HA 0.032 4.669 4.556 0.135 0.000 0.264 36 H C -0.066 175.458 175.328 0.326 0.000 0.954 36 H CA 0.361 56.529 56.048 0.201 0.000 1.199 36 H CB 2.028 31.920 29.762 0.218 0.000 1.446 36 H HN -0.732 7.730 8.280 0.304 0.000 0.516 37 Y N 2.994 123.431 120.300 0.229 0.000 2.367 37 Y HA 0.275 4.860 4.550 0.059 0.000 0.342 37 Y C -1.633 174.320 175.900 0.088 0.000 0.979 37 Y CA -2.983 55.195 58.100 0.130 0.000 1.161 37 Y CB 0.323 38.895 38.460 0.187 0.000 1.155 37 Y HN 0.597 9.078 8.280 0.526 0.114 0.503 38 P HA -0.058 4.369 4.420 0.011 0.000 0.245 38 P C -1.520 175.746 177.300 -0.057 0.000 1.212 38 P CA 0.274 63.353 63.100 -0.034 0.000 0.774 38 P CB 0.281 31.935 31.700 -0.078 0.000 0.999 39 Y N -1.957 118.193 120.300 -0.249 0.000 2.230 39 Y HA -0.077 4.305 4.550 -0.280 0.000 0.294 39 Y C -0.905 174.835 175.900 -0.268 0.000 1.120 39 Y CA 1.108 59.008 58.100 -0.334 0.000 1.129 39 Y CB 0.939 39.070 38.460 -0.547 0.000 1.040 39 Y HN -0.205 7.941 8.280 -0.075 0.089 0.519 40 Y N -1.344 118.894 120.300 -0.104 0.000 2.584 40 Y HA 0.009 4.344 4.550 -0.358 0.000 0.351 40 Y C -0.437 175.436 175.900 -0.044 0.000 1.030 40 Y CA 1.664 59.668 58.100 -0.161 0.000 1.332 40 Y CB -0.989 37.425 38.460 -0.077 0.000 1.148 40 Y HN -0.356 8.002 8.280 0.131 0.000 0.528 41 R N 5.459 125.989 120.500 0.049 0.000 3.359 41 R HA 0.225 4.632 4.340 0.111 0.000 0.098 41 R C -0.116 176.205 176.300 0.036 0.000 0.779 41 R CA 0.532 56.665 56.100 0.055 0.000 1.967 41 R CB 1.875 32.174 30.300 -0.003 0.000 1.617 41 R HN -0.026 8.210 8.270 -0.057 0.000 0.469 42 T N -2.460 112.081 114.554 -0.021 0.000 3.415 42 T HA 0.199 4.560 4.350 0.019 0.000 0.282 42 T C -0.892 173.802 174.700 -0.010 0.000 1.007 42 T CA -0.007 62.088 62.100 -0.009 0.000 0.958 42 T CB 0.634 69.485 68.868 -0.028 0.000 1.171 42 T HN -0.064 8.120 8.240 -0.093 0.000 0.500 43 A N 2.003 124.840 122.820 0.028 0.000 2.513 43 A HA 0.085 4.441 4.320 0.061 0.000 0.285 43 A C -2.242 175.500 177.584 0.263 0.000 1.047 43 A CA 0.114 52.189 52.037 0.062 0.000 0.864 43 A CB 1.418 20.381 19.000 -0.061 0.000 1.373 43 A HN -0.272 7.865 8.150 0.074 0.057 0.403 44 D N 0.419 120.976 120.400 0.262 0.000 2.881 44 D HA 0.024 5.209 4.640 0.908 0.000 0.325 44 D C -0.768 175.583 176.300 0.086 0.000 1.621 44 D CA -0.080 54.157 54.000 0.396 0.000 0.785 44 D CB 0.298 41.229 40.800 0.219 0.000 1.233 44 D HN 0.064 8.521 8.370 0.146 0.000 0.447 45 K N 0.709 121.175 120.400 0.109 0.000 3.001 45 K HA 0.033 4.323 4.320 -0.051 0.000 0.257 45 K C -0.800 175.828 176.600 0.046 0.000 1.290 45 K CA -0.209 56.092 56.287 0.022 0.000 1.252 45 K CB -1.258 31.259 32.500 0.029 0.000 1.656 45 K HN 0.291 8.635 8.250 0.157 0.000 0.351 46 G N 0.378 109.201 108.800 0.038 0.000 4.103 46 G HA2 0.214 4.177 3.960 0.005 0.000 0.123 46 G HA3 0.214 4.279 3.960 0.176 0.000 0.123 46 G C -0.431 174.430 174.900 -0.064 0.000 1.189 46 G CA 1.087 46.223 45.100 0.059 0.000 1.111 46 G HN -0.068 8.121 8.290 -0.038 0.078 0.399 47 W N 1.537 122.675 121.300 -0.270 0.000 2.480 47 W HA -0.008 4.054 4.660 -0.997 0.000 0.257 47 W C 0.511 176.694 176.519 -0.561 0.000 1.235 47 W CA -0.623 56.309 57.345 -0.689 0.000 1.218 47 W CB -1.633 27.402 29.460 -0.708 0.000 1.131 47 W HN 0.281 8.841 8.180 0.634 0.000 0.606 48 Q N 1.892 121.010 119.800 -1.136 0.000 1.956 48 Q HA -0.490 2.581 4.340 -2.115 0.000 0.208 48 Q C 1.896 177.488 176.000 -0.680 0.000 0.998 48 Q CA 4.143 59.183 55.803 -1.271 0.000 0.855 48 Q CB -0.467 27.766 28.738 -0.842 0.000 0.928 48 Q HN -0.063 7.641 8.270 -0.826 0.071 0.418 49 N N -2.356 116.109 118.700 -0.392 0.000 2.459 49 N HA -0.192 4.456 4.740 -0.153 0.000 0.181 49 N C 1.998 177.421 175.510 -0.145 0.000 1.046 49 N CA 2.278 55.209 53.050 -0.199 0.000 0.904 49 N CB -0.849 37.554 38.487 -0.140 0.000 0.964 49 N HN -0.485 7.675 8.380 -0.368 0.000 0.444 50 S N 2.410 117.977 115.700 -0.222 0.000 2.344 50 S HA -0.304 4.159 4.470 -0.012 0.000 0.217 50 S C 1.678 176.227 174.600 -0.084 0.000 1.033 50 S CA 3.923 62.032 58.200 -0.151 0.000 1.017 50 S CB -0.176 62.773 63.200 -0.418 0.000 0.941 50 S HN -0.801 7.180 8.310 -0.321 0.136 0.430 51 I N 2.250 122.738 120.570 -0.137 0.000 2.091 51 I HA -0.494 3.676 4.170 0.000 0.000 0.240 51 I C 1.318 177.349 176.117 -0.143 0.000 1.046 51 I CA 2.682 63.956 61.300 -0.042 0.000 1.306 51 I CB -1.243 36.850 38.000 0.157 0.000 1.018 51 I HN 0.184 8.235 8.210 -0.265 0.000 0.404 52 R N -1.231 119.225 120.500 -0.074 0.000 2.119 52 R HA -0.453 3.801 4.340 -0.143 0.000 0.246 52 R C 2.127 178.419 176.300 -0.012 0.000 1.146 52 R CA 3.476 59.545 56.100 -0.053 0.000 0.962 52 R CB -0.496 29.832 30.300 0.047 0.000 0.863 52 R HN -0.380 7.879 8.270 -0.019 0.000 0.442 53 H N -1.619 117.410 119.070 -0.068 0.000 2.436 53 H HA -0.114 4.446 4.556 0.007 0.000 0.294 53 H C 2.074 177.379 175.328 -0.039 0.000 1.048 53 H CA 3.162 59.194 56.048 -0.028 0.000 1.353 53 H CB 0.478 30.228 29.762 -0.021 0.000 1.414 53 H HN -0.564 7.675 8.280 0.094 0.097 0.536 54 N N 0.484 119.095 118.700 -0.148 0.000 2.171 54 N HA -0.231 4.384 4.740 -0.208 0.000 0.184 54 N C 2.379 177.741 175.510 -0.248 0.000 1.021 54 N CA 3.519 56.471 53.050 -0.164 0.000 0.854 54 N CB 0.175 38.673 38.487 0.019 0.000 0.994 54 N HN 0.573 8.697 8.380 -0.044 0.230 0.426 55 L N -2.636 118.309 121.223 -0.464 0.000 2.351 55 L HA -0.213 3.819 4.340 -0.670 -0.094 0.220 55 L C 0.666 177.315 176.870 -0.367 0.000 1.127 55 L CA 2.713 56.983 54.840 -0.951 0.000 0.786 55 L CB -0.639 39.906 42.059 -2.524 0.000 0.914 55 L HN 0.610 8.448 8.230 -0.455 0.120 0.443 56 S N -2.901 112.725 115.700 -0.123 0.000 2.371 56 S HA -0.113 4.555 4.470 0.330 0.000 0.219 56 S C 1.450 176.028 174.600 -0.035 0.000 1.040 56 S CA 2.008 60.260 58.200 0.086 0.000 0.958 56 S CB 0.884 64.111 63.200 0.045 0.000 0.860 56 S HN -0.812 7.184 8.310 -0.229 0.177 0.487 57 L N -2.809 118.300 121.223 -0.190 0.000 2.093 57 L HA -0.141 4.139 4.340 -0.100 0.000 0.208 57 L C 0.007 176.793 176.870 -0.139 0.000 1.085 57 L CA 1.496 56.241 54.840 -0.159 0.000 0.755 57 L CB -0.067 41.858 42.059 -0.224 0.000 0.904 57 L HN -0.730 7.301 8.230 -0.333 0.000 0.435 58 N N -0.500 118.093 118.700 -0.178 0.000 2.225 58 N HA -0.280 4.221 4.740 -0.398 0.000 0.257 58 N C 0.879 176.176 175.510 -0.354 0.000 1.252 58 N CA 1.031 53.866 53.050 -0.359 0.000 0.833 58 N CB 0.496 38.779 38.487 -0.340 0.000 1.068 58 N HN -0.066 8.097 8.380 -0.167 0.117 0.468 59 R N 1.015 121.254 120.500 -0.436 0.000 2.189 59 R HA -0.008 4.268 4.340 -0.106 0.000 0.203 59 R C -0.122 176.066 176.300 -0.187 0.000 1.012 59 R CA 1.376 57.362 56.100 -0.190 0.000 1.015 59 R CB 0.209 30.481 30.300 -0.046 0.000 0.938 59 R HN 0.538 8.490 8.270 -0.531 0.000 0.472 60 Y N -5.200 114.919 120.300 -0.302 0.000 2.867 60 Y HA 0.185 4.656 4.550 -0.132 0.000 0.351 60 Y C -1.902 173.812 175.900 -0.311 0.000 1.046 60 Y CA -2.786 55.127 58.100 -0.312 0.000 1.520 60 Y CB -1.544 36.676 38.460 -0.400 0.000 1.337 60 Y HN -0.459 6.946 8.280 -1.458 0.000 0.525 61 F N -0.240 119.676 119.950 -0.057 0.000 2.601 61 F HA 0.491 5.198 4.527 0.138 -0.097 0.309 61 F C -1.398 174.550 175.800 0.247 0.000 1.089 61 F CA -2.206 55.841 58.000 0.079 0.000 0.940 61 F CB 4.763 43.717 39.000 -0.077 0.000 1.273 61 F HN -0.759 7.423 8.300 -0.066 0.078 0.450 62 I N -6.761 114.134 120.570 0.542 0.000 3.434 62 I HA 0.466 4.771 4.170 0.226 0.000 0.317 62 I C -2.662 173.454 176.117 -0.002 0.000 1.230 62 I CA -2.475 58.970 61.300 0.241 0.000 0.918 62 I CB 3.239 41.308 38.000 0.116 0.000 1.337 62 I HN 1.153 9.579 8.210 0.568 0.125 0.482 63 K N -0.938 119.270 120.400 -0.320 0.000 2.106 63 K HA 0.101 4.047 4.320 -0.624 0.000 0.246 63 K C 0.571 177.037 176.600 -0.223 0.000 0.987 63 K CA -0.702 55.292 56.287 -0.488 0.000 0.904 63 K CB 1.134 33.260 32.500 -0.625 0.000 1.071 63 K HN -0.006 8.090 8.250 -0.257 0.000 0.453 64 V N -2.816 116.970 119.914 -0.213 0.000 2.667 64 V HA 0.031 4.096 4.120 -0.091 0.000 0.252 64 V C -0.948 175.046 176.094 -0.166 0.000 1.065 64 V CA 1.811 64.015 62.300 -0.159 0.000 1.083 64 V CB -1.442 30.246 31.823 -0.226 0.000 0.692 64 V HN 0.582 8.612 8.190 -0.266 0.000 0.468 65 P HA 0.130 4.465 4.420 -0.142 0.000 0.282 65 P C 0.226 177.450 177.300 -0.126 0.000 1.287 65 P CA -0.946 62.060 63.100 -0.157 0.000 0.792 65 P CB 0.905 32.502 31.700 -0.171 0.000 1.163 66 R N -0.613 119.826 120.500 -0.100 0.000 2.088 66 R HA -0.239 4.060 4.340 -0.068 0.000 0.232 66 R C 0.697 176.944 176.300 -0.087 0.000 1.136 66 R CA 2.425 58.478 56.100 -0.078 0.000 0.926 66 R CB 0.287 30.550 30.300 -0.063 0.000 0.837 66 R HN 0.393 8.605 8.270 -0.097 0.000 0.429 67 S N -6.908 108.735 115.700 -0.094 0.000 2.660 67 S HA 0.000 4.401 4.470 -0.116 0.000 0.262 67 S C -0.874 173.662 174.600 -0.107 0.000 1.006 67 S CA 0.235 58.376 58.200 -0.098 0.000 1.174 67 S CB 1.179 64.338 63.200 -0.067 0.000 0.939 67 S HN -0.394 7.860 8.310 -0.092 0.000 0.438 68 Q N 2.556 122.301 119.800 -0.091 0.000 2.304 68 Q HA -0.003 4.289 4.340 -0.080 0.000 0.260 68 Q C -0.784 175.151 176.000 -0.107 0.000 0.965 68 Q CA 0.012 55.764 55.803 -0.085 0.000 0.898 68 Q CB 0.786 29.485 28.738 -0.064 0.000 1.196 68 Q HN -0.145 8.077 8.270 -0.081 0.000 0.402 69 E N 2.244 122.379 120.200 -0.108 0.000 2.414 69 E HA -0.161 4.091 4.350 -0.163 0.000 0.263 69 E C -0.729 175.812 176.600 -0.097 0.000 1.000 69 E CA 0.897 57.224 56.400 -0.122 0.000 0.914 69 E CB 0.570 30.210 29.700 -0.100 0.000 0.948 69 E HN 0.059 8.363 8.360 -0.093 0.000 0.444 70 E N 2.469 122.604 120.200 -0.109 0.000 2.646 70 E HA 0.134 4.443 4.350 -0.069 0.000 0.336 70 E C -2.481 174.061 176.600 -0.097 0.000 1.027 70 E CA -2.033 54.313 56.400 -0.089 0.000 0.765 70 E CB 0.906 30.552 29.700 -0.090 0.000 1.545 70 E HN 0.067 8.345 8.360 -0.136 0.000 0.382 71 P HA 0.158 4.533 4.420 -0.074 0.000 0.277 71 P C -0.785 176.486 177.300 -0.048 0.000 1.240 71 P CA -0.463 62.604 63.100 -0.055 0.000 0.798 71 P CB 0.834 32.522 31.700 -0.020 0.000 0.979 72 G N 1.371 110.146 108.800 -0.041 0.000 2.565 72 G HA2 -0.063 3.887 3.960 -0.017 0.000 0.142 72 G HA3 -0.063 3.870 3.960 -0.044 0.000 0.142 72 G C -0.473 174.421 174.900 -0.010 0.000 1.181 72 G CA 0.495 45.578 45.100 -0.030 0.000 1.066 72 G HN -0.505 7.762 8.290 -0.038 0.000 0.530 73 K N 0.171 120.562 120.400 -0.014 0.000 2.211 73 K HA -0.051 4.287 4.320 0.029 0.000 0.203 73 K C -0.147 176.473 176.600 0.033 0.000 1.050 73 K CA 0.955 57.249 56.287 0.013 0.000 0.945 73 K CB 0.225 32.727 32.500 0.004 0.000 0.732 73 K HN 0.082 8.316 8.250 -0.027 0.000 0.451 74 G N -1.596 107.175 108.800 -0.050 0.000 2.552 74 G HA2 0.095 4.099 3.960 0.074 0.000 0.288 74 G HA3 0.095 3.978 3.960 -0.127 0.000 0.288 74 G C -2.146 172.417 174.900 -0.561 0.000 1.358 74 G CA 0.034 45.033 45.100 -0.168 0.000 1.305 74 G HN -0.316 7.891 8.290 -0.086 0.031 0.602 75 S N 3.165 118.303 115.700 -0.937 0.000 2.545 75 S HA 0.279 4.258 4.470 -0.818 0.000 0.259 75 S C -1.793 172.408 174.600 -0.664 0.000 1.092 75 S CA -0.132 57.597 58.200 -0.784 0.000 1.054 75 S CB 1.559 64.569 63.200 -0.317 0.000 1.146 75 S HN -0.076 7.755 8.310 -0.798 0.000 0.447 76 F N 0.211 120.126 119.950 -0.059 0.000 3.205 76 F HA 0.620 5.122 4.527 -0.042 0.000 0.336 76 F C -1.792 173.963 175.800 -0.074 0.000 1.255 76 F CA -1.224 56.754 58.000 -0.036 0.000 0.998 76 F CB 0.558 39.568 39.000 0.017 0.000 1.531 76 F HN -0.337 7.377 8.300 -0.978 0.000 0.521 77 W N -0.576 120.812 121.300 0.147 0.000 2.089 77 W HA 0.099 4.823 4.660 -0.009 -0.070 0.362 77 W C -0.161 176.371 176.519 0.023 0.000 1.362 77 W CA 1.251 58.600 57.345 0.007 0.000 1.460 77 W CB 1.855 31.251 29.460 -0.106 0.000 1.204 77 W HN 0.956 9.350 8.180 0.572 0.129 0.657 78 R N -5.940 114.751 120.500 0.318 0.000 2.690 78 R HA 0.758 5.373 4.340 0.178 -0.169 0.269 78 R C -1.929 174.547 176.300 0.293 0.000 1.037 78 R CA -0.959 55.270 56.100 0.215 0.000 0.877 78 R CB 3.573 33.958 30.300 0.142 0.000 1.255 78 R HN 1.264 9.721 8.270 0.460 0.089 0.467 79 I N -4.248 116.505 120.570 0.304 0.000 2.577 79 I HA 0.523 5.246 4.170 0.773 -0.089 0.305 79 I C -1.496 174.800 176.117 0.298 0.000 0.986 79 I CA -2.189 59.416 61.300 0.508 0.000 1.189 79 I CB 2.424 40.786 38.000 0.603 0.000 1.355 79 I HN -0.335 8.008 8.210 0.222 0.000 0.476 80 D N 5.014 125.574 120.400 0.266 0.000 2.419 80 D HA -0.004 4.717 4.640 0.135 0.000 0.236 80 D C -0.674 175.698 176.300 0.121 0.000 1.165 80 D CA -0.177 53.916 54.000 0.156 0.000 0.882 80 D CB -0.006 40.869 40.800 0.126 0.000 1.201 80 D HN -0.552 7.897 8.370 0.318 0.111 0.443 81 P HA -0.058 4.406 4.420 0.073 0.000 0.215 81 P C 0.448 177.778 177.300 0.050 0.000 1.160 81 P CA 1.734 64.873 63.100 0.066 0.000 0.869 81 P CB 0.534 32.266 31.700 0.052 0.000 0.782 82 A N -1.794 121.050 122.820 0.041 0.000 2.235 82 A HA 0.013 4.348 4.320 0.024 0.000 0.208 82 A C 0.850 178.446 177.584 0.020 0.000 1.172 82 A CA 1.733 53.786 52.037 0.027 0.000 0.786 82 A CB -0.901 18.113 19.000 0.022 0.000 0.804 82 A HN 0.093 8.270 8.150 0.044 0.000 0.479 83 S N -2.235 113.483 115.700 0.030 0.000 2.512 83 S HA 0.134 4.592 4.470 -0.019 0.000 0.216 83 S C 1.324 175.906 174.600 -0.031 0.000 1.006 83 S CA 0.936 59.138 58.200 0.003 0.000 0.915 83 S CB 0.105 63.337 63.200 0.052 0.000 0.824 83 S HN 0.035 8.176 8.310 0.050 0.199 0.497 84 E N 3.894 124.103 120.200 0.015 0.000 2.000 84 E HA -0.448 3.908 4.350 0.010 0.000 0.199 84 E C 1.935 178.534 176.600 -0.001 0.000 1.011 84 E CA 3.851 60.261 56.400 0.017 0.000 0.836 84 E CB -0.239 29.495 29.700 0.056 0.000 0.778 84 E HN -0.542 7.670 8.360 0.039 0.171 0.462 85 A N -1.894 120.940 122.820 0.023 0.000 2.054 85 A HA -0.315 4.049 4.320 0.073 0.000 0.223 85 A C 0.983 178.562 177.584 -0.009 0.000 1.169 85 A CA 3.069 55.124 52.037 0.030 0.000 0.655 85 A CB -0.940 18.071 19.000 0.017 0.000 0.812 85 A HN 0.227 8.394 8.150 0.030 0.000 0.462 86 K N -2.902 117.463 120.400 -0.057 0.000 2.063 86 K HA -0.140 4.132 4.320 -0.081 0.000 0.204 86 K C 2.292 178.762 176.600 -0.218 0.000 1.039 86 K CA 2.143 58.362 56.287 -0.113 0.000 0.957 86 K CB 0.335 32.765 32.500 -0.117 0.000 0.764 86 K HN -0.542 7.524 8.250 -0.051 0.154 0.447 87 L N -2.907 118.109 121.223 -0.345 0.000 1.955 87 L HA -0.296 3.546 4.340 -0.830 0.000 0.213 87 L C 1.975 178.637 176.870 -0.346 0.000 1.072 87 L CA 3.455 57.926 54.840 -0.615 0.000 0.755 87 L CB -1.016 40.555 42.059 -0.814 0.000 0.888 87 L HN 0.584 8.515 8.230 -0.277 0.134 0.432 88 V N -4.492 115.298 119.914 -0.207 0.000 2.428 88 V HA -0.587 3.312 4.120 -0.368 0.000 0.255 88 V C 1.480 177.562 176.094 -0.019 0.000 1.080 88 V CA 3.898 66.085 62.300 -0.187 0.000 1.083 88 V CB -1.011 30.819 31.823 0.011 0.000 0.665 88 V HN -0.084 8.009 8.190 -0.162 0.000 0.461 89 E N -0.667 119.544 120.200 0.018 0.000 2.130 89 E HA -0.459 3.997 4.350 0.177 0.000 0.196 89 E C 2.336 178.937 176.600 0.001 0.000 0.998 89 E CA 3.079 59.515 56.400 0.060 0.000 0.806 89 E CB -0.455 29.236 29.700 -0.016 0.000 0.738 89 E HN -0.558 7.627 8.360 -0.045 0.148 0.459 90 Q N -3.202 116.532 119.800 -0.111 0.000 2.402 90 Q HA -0.106 4.195 4.340 -0.065 0.000 0.206 90 Q C 0.236 176.123 176.000 -0.189 0.000 0.919 90 Q CA 1.201 56.928 55.803 -0.125 0.000 0.923 90 Q CB 0.534 29.171 28.738 -0.168 0.000 1.048 90 Q HN 0.332 8.360 8.270 -0.179 0.135 0.515 91 A N -1.637 121.017 122.820 -0.277 0.000 2.016 91 A HA -0.089 4.068 4.320 -0.546 -0.164 0.217 91 A C 1.126 178.452 177.584 -0.431 0.000 1.162 91 A CA 2.046 53.803 52.037 -0.466 0.000 0.662 91 A CB 0.120 18.792 19.000 -0.547 0.000 0.812 91 A HN -0.691 7.122 8.150 -0.252 0.186 0.450 92 F N -2.889 117.000 119.950 -0.101 0.000 2.512 92 F HA -0.106 4.411 4.527 -0.017 0.000 0.296 92 F C 0.516 176.321 175.800 0.008 0.000 1.110 92 F CA 2.529 60.509 58.000 -0.033 0.000 1.446 92 F CB 0.295 39.278 39.000 -0.028 0.000 1.092 92 F HN 0.105 8.257 8.300 -0.074 0.103 0.554 93 R N -1.353 119.236 120.500 0.148 0.000 2.943 93 R HA 0.211 4.643 4.340 0.155 0.000 0.246 93 R C -1.688 174.685 176.300 0.122 0.000 1.201 93 R CA -1.441 54.736 56.100 0.127 0.000 1.056 93 R CB 3.227 33.580 30.300 0.087 0.000 1.243 93 R HN -0.776 7.412 8.270 0.081 0.130 0.498 94 K N -1.104 119.376 120.400 0.134 0.000 2.386 94 K HA -0.072 4.424 4.320 0.293 0.000 0.249 94 K C -0.240 176.414 176.600 0.090 0.000 1.055 94 K CA -0.382 56.004 56.287 0.165 0.000 0.930 94 K CB 0.646 33.217 32.500 0.118 0.000 1.230 94 K HN -0.022 8.293 8.250 0.110 0.000 0.507 95 R N 0.107 120.658 120.500 0.085 0.000 2.351 95 R HA -0.186 4.165 4.340 0.018 0.000 0.318 95 R C -0.671 175.640 176.300 0.018 0.000 1.055 95 R CA 1.138 57.259 56.100 0.036 0.000 0.968 95 R CB -0.512 29.805 30.300 0.028 0.000 0.974 95 R HN 0.311 8.647 8.270 0.111 0.000 0.439 96 R N 3.930 124.433 120.500 0.005 0.000 2.686 96 R HA 0.190 4.533 4.340 0.005 0.000 0.286 96 R C -0.937 175.360 176.300 -0.005 0.000 0.969 96 R CA -1.203 54.898 56.100 0.002 0.000 0.898 96 R CB 2.349 32.650 30.300 0.003 0.000 1.183 96 R HN 0.190 8.458 8.270 -0.003 0.000 0.456 97 Q N 1.368 121.166 119.800 -0.003 0.000 2.106 97 Q HA 0.265 4.601 4.340 -0.006 0.000 0.273 97 Q C 0.336 176.334 176.000 -0.003 0.000 0.853 97 Q CA -0.314 55.487 55.803 -0.003 0.000 1.118 97 Q CB 0.718 29.456 28.738 -0.000 0.000 1.240 97 Q HN 0.337 8.606 8.270 -0.001 0.000 0.445 98 R N -1.070 119.427 120.500 -0.004 0.000 2.075 98 R HA -0.040 4.299 4.340 -0.003 0.000 0.232 98 R C 0.377 176.674 176.300 -0.005 0.000 1.126 98 R CA 1.155 57.252 56.100 -0.004 0.000 0.963 98 R CB 0.353 30.650 30.300 -0.004 0.000 0.858 98 R HN -0.190 8.077 8.270 -0.005 0.000 0.435 99 G N 0.104 108.900 108.800 -0.008 0.000 3.743 99 G HA2 0.033 3.989 3.960 -0.007 0.000 0.289 99 G HA3 0.033 3.988 3.960 -0.009 0.000 0.289 99 G C -1.808 173.084 174.900 -0.014 0.000 2.097 99 G CA 0.052 45.147 45.100 -0.009 0.000 0.624 99 G HN -0.067 8.217 8.290 -0.009 0.000 0.402 100 V N 2.601 122.507 119.914 -0.014 0.000 3.823 100 V HA 0.062 4.168 4.120 -0.024 0.000 0.594 100 V C -0.579 175.506 176.094 -0.014 0.000 1.832 100 V CA -0.465 61.822 62.300 -0.022 0.000 2.447 100 V CB 0.113 31.916 31.823 -0.034 0.000 1.172 100 V HN -0.038 8.146 8.190 -0.010 0.000 0.640 101 S N 0.000 115.696 115.700 -0.006 0.000 2.498 101 S HA 0.000 4.472 4.470 0.003 0.000 0.327 101 S CA 0.000 58.201 58.200 0.002 0.000 1.107 101 S CB 0.000 63.202 63.200 0.004 0.000 0.593 101 S HN 0.000 8.306 8.310 -0.006 0.000 0.517