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 2d2w_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 4.403 4.350 0.088 0.000 0.291 1 E C 0.000 176.677 176.600 0.129 0.000 1.382 1 E CA 0.000 56.454 56.400 0.090 0.000 0.976 1 E CB 0.000 29.749 29.700 0.081 0.000 0.812 2 S N -2.529 113.241 115.700 0.117 0.000 3.569 2 S HA -0.220 4.376 4.470 0.210 0.000 0.635 2 S C -1.186 173.506 174.600 0.153 0.000 2.396 2 S CA 0.916 59.202 58.200 0.143 0.000 2.612 2 S CB -0.588 62.589 63.200 -0.040 0.000 0.331 2 S HN -0.147 8.223 8.310 0.101 0.000 1.764 3 K N 1.491 121.972 120.400 0.134 0.000 2.723 3 K HA 0.332 4.605 4.320 -0.078 0.000 0.229 3 K C -2.658 173.792 176.600 -0.252 0.000 1.022 3 K CA -1.743 54.442 56.287 -0.170 0.000 1.045 3 K CB 1.656 33.790 32.500 -0.611 0.000 1.227 3 K HN 0.231 8.652 8.250 0.286 0.000 0.516 4 P HA 0.314 4.226 4.420 -0.845 0.000 0.280 4 P C -1.869 175.044 177.300 -0.645 0.000 1.300 4 P CA -1.627 61.175 63.100 -0.497 0.000 0.785 4 P CB 0.464 31.885 31.700 -0.465 0.000 0.874 5 P HA 0.019 4.150 4.420 -0.481 0.000 0.224 5 P C -1.861 175.129 177.300 -0.516 0.000 1.157 5 P CA 0.733 63.375 63.100 -0.763 0.000 0.799 5 P CB 0.467 31.517 31.700 -1.084 0.000 0.809 6 Y N -3.814 116.149 120.300 -0.561 0.000 2.377 6 Y HA 0.173 4.598 4.550 -0.274 -0.040 0.339 6 Y C 0.596 176.245 175.900 -0.417 0.000 1.011 6 Y CA -3.189 54.678 58.100 -0.387 0.000 1.093 6 Y CB 0.876 39.131 38.460 -0.342 0.000 1.201 6 Y HN -0.782 6.887 8.280 -0.972 0.028 0.455 7 S N 0.715 116.353 115.700 -0.104 0.000 2.564 7 S HA -0.228 4.055 4.470 -0.312 0.000 0.263 7 S C 0.856 175.365 174.600 -0.151 0.000 1.378 7 S CA 0.518 58.614 58.200 -0.173 0.000 0.996 7 S CB 0.957 64.152 63.200 -0.009 0.000 0.881 7 S HN 0.032 8.469 8.310 -0.021 -0.139 0.555 8 Y N -0.642 119.748 120.300 0.150 0.000 2.471 8 Y HA -0.098 4.573 4.550 0.200 0.000 0.286 8 Y C 0.062 176.120 175.900 0.265 0.000 1.188 8 Y CA 1.579 59.798 58.100 0.198 0.000 1.286 8 Y CB -0.321 38.255 38.460 0.194 0.000 1.072 8 Y HN 0.527 8.806 8.280 -0.001 0.000 0.517 9 A N -3.164 119.917 122.820 0.435 0.000 2.127 9 A HA 0.216 5.215 4.320 0.951 -0.108 0.204 9 A C 0.865 178.845 177.584 0.660 0.000 1.243 9 A CA 0.494 52.960 52.037 0.715 0.000 0.887 9 A CB 0.402 19.776 19.000 0.622 0.000 0.933 9 A HN -0.228 8.013 8.150 0.300 0.089 0.479 10 Q N -0.232 119.752 119.800 0.307 0.000 2.259 10 Q HA -0.094 4.272 4.340 0.044 0.000 0.201 10 Q C 1.573 177.653 176.000 0.134 0.000 0.938 10 Q CA 2.594 58.461 55.803 0.106 0.000 0.872 10 Q CB 0.001 28.715 28.738 -0.041 0.000 0.971 10 Q HN -0.226 8.189 8.270 0.242 0.000 0.494 11 L N 0.582 121.908 121.223 0.172 0.000 2.079 11 L HA -0.317 4.136 4.340 0.190 0.000 0.210 11 L C 1.655 178.690 176.870 0.274 0.000 1.081 11 L CA 3.233 58.192 54.840 0.198 0.000 0.752 11 L CB -0.147 41.997 42.059 0.142 0.000 0.896 11 L HN -0.419 7.807 8.230 0.169 0.105 0.433 12 I N -4.165 116.579 120.570 0.290 0.000 2.353 12 I HA -0.386 3.925 4.170 0.234 0.000 0.248 12 I C 1.698 177.967 176.117 0.253 0.000 1.119 12 I CA 3.001 64.404 61.300 0.173 0.000 1.417 12 I CB -0.940 36.859 38.000 -0.334 0.000 1.078 12 I HN -0.354 8.045 8.210 0.332 0.010 0.421 13 V N 0.912 121.112 119.914 0.477 0.000 2.252 13 V HA -0.573 3.896 4.120 0.582 0.000 0.249 13 V C 2.529 178.735 176.094 0.186 0.000 1.056 13 V CA 4.951 67.484 62.300 0.388 0.000 1.022 13 V CB -0.212 31.701 31.823 0.151 0.000 0.641 13 V HN -0.736 7.735 8.190 0.595 0.076 0.445 14 Q N -2.190 117.703 119.800 0.155 0.000 2.234 14 Q HA -0.345 4.049 4.340 0.090 0.000 0.206 14 Q C 2.571 178.551 176.000 -0.034 0.000 0.980 14 Q CA 3.025 58.885 55.803 0.095 0.000 0.869 14 Q CB -0.308 28.528 28.738 0.164 0.000 0.912 14 Q HN -0.575 7.792 8.270 0.163 0.000 0.436 15 A N -0.057 122.853 122.820 0.150 0.000 1.821 15 A HA -0.233 4.018 4.320 -0.115 0.000 0.215 15 A C 1.749 179.297 177.584 -0.060 0.000 1.214 15 A CA 2.707 54.809 52.037 0.109 0.000 0.608 15 A CB -0.480 18.712 19.000 0.321 0.000 0.862 15 A HN -0.692 7.493 8.150 0.299 0.145 0.448 16 I N -4.466 116.060 120.570 -0.073 0.000 2.163 16 I HA -0.419 3.595 4.170 -0.261 0.000 0.240 16 I C 2.523 178.613 176.117 -0.044 0.000 1.081 16 I CA 3.272 64.478 61.300 -0.155 0.000 1.353 16 I CB -0.552 37.333 38.000 -0.191 0.000 1.054 16 I HN -0.214 7.986 8.210 -0.018 0.000 0.407 17 S N -0.126 115.603 115.700 0.048 0.000 2.387 17 S HA -0.307 4.262 4.470 0.054 -0.067 0.230 17 S C 0.650 175.260 174.600 0.017 0.000 1.035 17 S CA 2.800 61.032 58.200 0.055 0.000 1.014 17 S CB -0.059 63.195 63.200 0.089 0.000 0.836 17 S HN 0.018 8.396 8.310 0.112 0.000 0.466 18 S N -0.319 115.369 115.700 -0.020 0.000 2.503 18 S HA 0.017 4.470 4.470 -0.029 0.000 0.217 18 S C 0.031 174.588 174.600 -0.071 0.000 0.999 18 S CA 0.426 58.593 58.200 -0.056 0.000 0.914 18 S CB 0.630 63.756 63.200 -0.124 0.000 0.782 18 S HN -0.604 7.579 8.310 -0.028 0.110 0.520 19 A N 1.482 124.252 122.820 -0.083 0.000 2.238 19 A HA -0.109 4.169 4.320 -0.070 0.000 0.276 19 A C 0.130 177.684 177.584 -0.050 0.000 1.464 19 A CA 0.487 52.475 52.037 -0.082 0.000 0.835 19 A CB 0.188 19.106 19.000 -0.136 0.000 1.277 19 A HN -0.489 7.447 8.150 -0.089 0.162 0.534 20 Q N -0.441 119.334 119.800 -0.042 0.000 1.554 20 Q HA -0.302 4.033 4.340 -0.008 0.000 0.504 20 Q C 0.818 176.814 176.000 -0.008 0.000 0.993 20 Q CA 1.999 57.794 55.803 -0.013 0.000 0.887 20 Q CB -0.203 28.537 28.738 0.004 0.000 0.943 20 Q HN 0.395 8.631 8.270 -0.057 0.000 0.379 21 D N 0.148 120.551 120.400 0.004 0.000 2.165 21 D HA -0.110 4.537 4.640 0.012 0.000 0.213 21 D C -0.042 176.263 176.300 0.009 0.000 0.983 21 D CA 1.899 55.907 54.000 0.013 0.000 0.881 21 D CB 0.533 41.352 40.800 0.031 0.000 1.028 21 D HN 0.234 8.611 8.370 0.011 0.000 0.457 22 R N -6.677 113.825 120.500 0.003 0.000 2.487 22 R HA 0.049 4.550 4.340 -0.007 -0.165 0.237 22 R C -2.333 173.948 176.300 -0.031 0.000 0.629 22 R CA -0.197 55.906 56.100 0.005 0.000 0.861 22 R CB -0.496 29.832 30.300 0.046 0.000 1.381 22 R HN -0.170 8.105 8.270 0.007 0.000 0.558 23 Q N -2.500 117.231 119.800 -0.115 0.000 2.451 23 Q HA 0.309 4.516 4.340 -0.309 -0.052 0.281 23 Q C -2.186 173.363 176.000 -0.753 0.000 1.099 23 Q CA -1.644 53.980 55.803 -0.299 0.000 0.806 23 Q CB 3.465 32.233 28.738 0.050 0.000 1.419 23 Q HN -0.475 7.739 8.270 -0.093 0.000 0.427 24 L N -1.592 118.748 121.223 -1.473 0.000 2.540 24 L HA 0.490 4.078 4.340 -1.252 0.000 0.256 24 L C -1.922 173.633 176.870 -2.192 0.000 1.001 24 L CA -1.107 52.782 54.840 -1.585 0.000 0.843 24 L CB 4.825 46.257 42.059 -1.045 0.000 1.436 24 L HN 0.523 7.803 8.230 -1.584 0.000 0.410 25 T N -2.590 111.199 114.554 -1.275 0.000 2.816 25 T HA 0.077 4.354 4.350 -0.121 0.000 0.282 25 T C 1.063 175.616 174.700 -0.245 0.000 0.993 25 T CA -1.995 59.872 62.100 -0.389 0.000 0.994 25 T CB 1.850 70.795 68.868 0.128 0.000 1.025 25 T HN -0.117 7.618 8.240 -0.841 0.000 0.529 26 L N -0.815 120.491 121.223 0.139 0.000 2.129 26 L HA -0.239 4.481 4.340 0.633 0.000 0.212 26 L C 0.338 177.193 176.870 -0.024 0.000 1.087 26 L CA 2.688 57.697 54.840 0.282 0.000 0.757 26 L CB -0.010 42.222 42.059 0.288 0.000 0.896 26 L HN 0.629 9.000 8.230 0.235 0.000 0.434 27 S N -4.166 111.522 115.700 -0.019 0.000 2.704 27 S HA 0.159 4.618 4.470 -0.017 0.000 0.241 27 S C 0.441 174.945 174.600 -0.159 0.000 1.264 27 S CA -0.335 57.855 58.200 -0.017 0.000 1.236 27 S CB -0.590 62.712 63.200 0.171 0.000 0.928 27 S HN -0.589 7.727 8.310 0.041 0.018 0.492 28 G N 1.163 109.751 108.800 -0.354 0.000 2.692 28 G HA2 0.227 4.104 3.960 -0.138 0.000 0.209 28 G HA3 0.227 3.967 3.960 -0.367 0.000 0.209 28 G C -0.001 174.814 174.900 -0.142 0.000 1.166 28 G CA 0.628 45.577 45.100 -0.253 0.000 0.844 28 G HN -0.215 7.702 8.290 -0.497 0.075 0.596 29 I N 2.265 122.692 120.570 -0.239 0.000 2.335 29 I HA -0.459 3.876 4.170 0.276 0.000 0.251 29 I C 0.474 176.781 176.117 0.317 0.000 1.129 29 I CA 2.183 63.528 61.300 0.076 0.000 1.402 29 I CB 0.090 38.138 38.000 0.079 0.000 1.069 29 I HN -0.128 7.841 8.210 -0.403 0.000 0.424 30 Y N -2.813 117.666 120.300 0.298 0.000 2.200 30 Y HA -0.358 4.568 4.550 0.627 0.000 0.290 30 Y C 1.735 177.831 175.900 0.326 0.000 1.137 30 Y CA 1.813 60.103 58.100 0.316 0.000 1.163 30 Y CB -1.938 36.541 38.460 0.032 0.000 0.988 30 Y HN -0.146 7.661 8.280 -0.746 0.025 0.518 31 A N -3.051 119.978 122.820 0.348 0.000 2.121 31 A HA -0.156 4.323 4.320 0.265 0.000 0.218 31 A C 0.838 178.628 177.584 0.345 0.000 1.154 31 A CA 1.684 53.886 52.037 0.274 0.000 0.679 31 A CB -0.858 18.242 19.000 0.168 0.000 0.795 31 A HN -0.529 7.686 8.150 0.241 0.079 0.458 32 H N 0.096 119.329 119.070 0.271 0.000 2.343 32 H HA -0.228 4.520 4.556 0.319 0.000 0.307 32 H C 1.613 177.178 175.328 0.395 0.000 1.045 32 H CA 2.117 58.351 56.048 0.309 0.000 1.281 32 H CB 0.747 30.649 29.762 0.234 0.000 1.425 32 H HN -0.710 7.711 8.280 0.431 0.118 0.540 33 I N -0.950 119.679 120.570 0.099 0.000 2.194 33 I HA -0.412 3.845 4.170 0.145 0.000 0.246 33 I C 1.774 178.096 176.117 0.342 0.000 1.093 33 I CA 3.364 64.689 61.300 0.042 0.000 1.355 33 I CB 0.056 37.852 38.000 -0.339 0.000 1.046 33 I HN -0.342 7.766 8.210 -0.171 0.000 0.413 34 T N -2.235 112.574 114.554 0.426 0.000 2.849 34 T HA -0.299 4.431 4.350 0.408 -0.135 0.270 34 T C 1.004 175.867 174.700 0.273 0.000 1.066 34 T CA 2.830 65.162 62.100 0.388 0.000 1.130 34 T CB -0.374 68.728 68.868 0.391 0.000 0.864 34 T HN -0.375 8.167 8.240 0.504 0.000 0.481 35 K N 0.275 120.833 120.400 0.262 0.000 2.017 35 K HA -0.163 4.197 4.320 0.067 0.000 0.207 35 K C 1.569 178.185 176.600 0.026 0.000 1.035 35 K CA 2.020 58.364 56.287 0.095 0.000 0.947 35 K CB 0.139 32.654 32.500 0.025 0.000 0.749 35 K HN -0.417 7.884 8.250 0.346 0.157 0.443 36 H N -3.393 115.820 119.070 0.238 0.000 2.333 36 H HA -0.130 4.496 4.556 0.117 0.000 0.302 36 H C 0.999 176.407 175.328 0.133 0.000 1.075 36 H CA 2.682 58.840 56.048 0.183 0.000 1.348 36 H CB 0.700 30.612 29.762 0.251 0.000 1.393 36 H HN -0.470 8.059 8.280 0.415 0.000 0.509 37 Y N 0.886 121.325 120.300 0.231 0.000 2.480 37 Y HA 0.087 4.683 4.550 0.075 0.000 0.341 37 Y C -1.561 174.407 175.900 0.114 0.000 1.031 37 Y CA -1.493 56.660 58.100 0.088 0.000 1.295 37 Y CB 0.861 39.264 38.460 -0.095 0.000 1.162 37 Y HN -0.401 8.119 8.280 0.542 0.085 0.523 38 P HA -0.100 4.396 4.420 0.126 0.000 0.224 38 P C 0.214 177.643 177.300 0.215 0.000 1.157 38 P CA 1.163 64.340 63.100 0.128 0.000 0.799 38 P CB 0.575 32.293 31.700 0.029 0.000 0.809 39 Y N -0.791 119.636 120.300 0.211 0.000 2.181 39 Y HA -0.310 4.338 4.550 0.163 0.000 0.288 39 Y C 0.564 176.677 175.900 0.354 0.000 1.146 39 Y CA 2.734 60.980 58.100 0.244 0.000 1.164 39 Y CB 0.044 38.657 38.460 0.254 0.000 0.982 39 Y HN -0.395 8.127 8.280 0.442 0.023 0.515 40 Y N -2.049 118.455 120.300 0.341 0.000 2.994 40 Y HA 0.218 4.920 4.550 0.252 0.000 0.393 40 Y C -0.611 175.431 175.900 0.237 0.000 1.118 40 Y CA -0.857 57.368 58.100 0.209 0.000 1.906 40 Y CB -2.634 35.791 38.460 -0.058 0.000 1.925 40 Y HN 0.111 8.791 8.280 0.667 0.000 0.446 41 R N 0.290 120.955 120.500 0.274 0.000 2.444 41 R HA 0.153 4.621 4.340 0.214 0.000 0.201 41 R C 0.806 177.167 176.300 0.102 0.000 0.861 41 R CA 1.311 57.519 56.100 0.180 0.000 1.034 41 R CB 1.971 32.350 30.300 0.133 0.000 1.347 41 R HN -0.277 8.049 8.270 0.234 0.084 0.659 42 T N -2.531 112.055 114.554 0.054 0.000 3.015 42 T HA 0.024 4.386 4.350 0.020 0.000 0.250 42 T C 0.063 174.770 174.700 0.011 0.000 1.057 42 T CA 0.877 62.984 62.100 0.012 0.000 1.066 42 T CB 1.792 70.642 68.868 -0.030 0.000 0.959 42 T HN -0.420 7.846 8.240 0.044 0.000 0.488 43 A N 2.699 125.535 122.820 0.027 0.000 2.654 43 A HA 0.300 4.632 4.320 0.021 0.000 0.345 43 A C -1.902 175.702 177.584 0.033 0.000 1.368 43 A CA -0.793 51.266 52.037 0.037 0.000 0.895 43 A CB 0.200 19.251 19.000 0.084 0.000 1.143 43 A HN -0.524 7.652 8.150 0.044 0.000 0.490 44 D N 0.595 121.020 120.400 0.042 0.000 2.540 44 D HA 0.070 4.908 4.640 0.329 0.000 0.229 44 D C -0.490 175.736 176.300 -0.123 0.000 1.250 44 D CA 0.019 54.072 54.000 0.088 0.000 0.817 44 D CB 1.018 41.876 40.800 0.097 0.000 1.060 44 D HN 0.116 8.494 8.370 0.015 0.000 0.508 45 K N 1.206 121.562 120.400 -0.074 0.000 3.226 45 K HA -0.017 4.197 4.320 -0.178 0.000 0.268 45 K C -0.682 175.862 176.600 -0.094 0.000 1.217 45 K CA -0.383 55.836 56.287 -0.114 0.000 1.242 45 K CB -1.584 30.875 32.500 -0.069 0.000 1.389 45 K HN -0.015 8.220 8.250 -0.025 0.000 0.406 46 G N -0.757 107.977 108.800 -0.109 0.000 3.584 46 G HA2 0.300 4.218 3.960 -0.070 0.000 0.152 46 G HA3 0.300 4.287 3.960 0.044 0.000 0.152 46 G C -0.091 174.756 174.900 -0.089 0.000 1.298 46 G CA 0.820 45.893 45.100 -0.044 0.000 0.935 46 G HN -0.256 7.827 8.290 -0.184 0.096 0.516 47 W N 2.033 123.204 121.300 -0.214 0.000 2.538 47 W HA -0.202 4.191 4.660 -0.445 0.000 0.254 47 W C 0.180 176.508 176.519 -0.319 0.000 1.249 47 W CA -0.141 57.016 57.345 -0.313 0.000 1.253 47 W CB -1.656 27.746 29.460 -0.097 0.000 1.130 47 W HN 0.042 8.492 8.180 0.449 0.000 0.618 48 Q N 1.219 120.331 119.800 -1.147 0.000 1.998 48 Q HA -0.544 2.562 4.340 -2.057 0.000 0.209 48 Q C 1.935 177.510 176.000 -0.707 0.000 1.002 48 Q CA 4.001 59.029 55.803 -1.291 0.000 0.858 48 Q CB -0.429 27.756 28.738 -0.920 0.000 0.932 48 Q HN -0.380 7.265 8.270 -0.940 0.061 0.416 49 N N -3.376 115.069 118.700 -0.425 0.000 2.459 49 N HA -0.233 4.396 4.740 -0.186 0.000 0.181 49 N C 1.795 177.198 175.510 -0.178 0.000 1.046 49 N CA 2.344 55.256 53.050 -0.229 0.000 0.904 49 N CB -0.628 37.759 38.487 -0.167 0.000 0.964 49 N HN -0.444 7.693 8.380 -0.404 0.000 0.444 50 S N 0.664 116.210 115.700 -0.257 0.000 2.382 50 S HA -0.245 4.113 4.470 -0.187 0.000 0.228 50 S C 1.674 176.155 174.600 -0.199 0.000 1.027 50 S CA 3.330 61.362 58.200 -0.280 0.000 0.991 50 S CB 0.005 62.849 63.200 -0.594 0.000 0.823 50 S HN -0.773 7.166 8.310 -0.323 0.177 0.469 51 I N 3.120 123.620 120.570 -0.117 0.000 2.193 51 I HA -0.297 3.881 4.170 0.013 0.000 0.240 51 I C 1.539 177.607 176.117 -0.081 0.000 1.084 51 I CA 0.907 62.225 61.300 0.029 0.000 1.365 51 I CB -1.351 36.856 38.000 0.345 0.000 1.064 51 I HN -0.140 7.957 8.210 -0.171 0.011 0.410 52 R N -0.153 120.340 120.500 -0.012 0.000 2.113 52 R HA -0.463 3.781 4.340 -0.159 0.000 0.244 52 R C 1.941 178.142 176.300 -0.164 0.000 1.142 52 R CA 3.368 59.414 56.100 -0.089 0.000 0.953 52 R CB -0.217 30.079 30.300 -0.005 0.000 0.860 52 R HN -0.708 7.597 8.270 0.059 0.000 0.438 53 H N -3.638 115.341 119.070 -0.153 0.000 2.502 53 H HA -0.037 4.443 4.556 -0.127 0.000 0.283 53 H C 1.961 177.206 175.328 -0.139 0.000 1.015 53 H CA 2.899 58.867 56.048 -0.133 0.000 1.298 53 H CB 0.529 30.230 29.762 -0.102 0.000 1.411 53 H HN -0.451 7.856 8.280 0.041 -0.002 0.556 54 N N 0.222 118.894 118.700 -0.047 0.000 2.216 54 N HA -0.182 4.582 4.740 0.039 0.000 0.183 54 N C 1.876 177.302 175.510 -0.140 0.000 1.017 54 N CA 3.169 56.199 53.050 -0.033 0.000 0.861 54 N CB 0.225 38.730 38.487 0.031 0.000 0.986 54 N HN -0.250 7.848 8.380 -0.061 0.246 0.428 55 L N -4.445 116.546 121.223 -0.387 0.000 2.622 55 L HA -0.027 4.146 4.340 -0.279 0.000 0.233 55 L C 0.396 177.073 176.870 -0.322 0.000 1.156 55 L CA 0.481 54.999 54.840 -0.536 0.000 0.866 55 L CB -2.176 39.007 42.059 -1.461 0.000 0.980 55 L HN 0.066 8.024 8.230 -0.454 0.000 0.448 56 S N 0.646 116.178 115.700 -0.279 0.000 2.398 56 S HA -0.057 4.289 4.470 -0.206 0.000 0.220 56 S C 1.505 176.017 174.600 -0.145 0.000 1.046 56 S CA 2.462 60.521 58.200 -0.236 0.000 0.953 56 S CB 0.524 63.501 63.200 -0.373 0.000 0.856 56 S HN -0.579 7.356 8.310 -0.276 0.209 0.506 57 L N -3.085 118.072 121.223 -0.110 0.000 2.592 57 L HA 0.265 4.563 4.340 -0.070 0.000 0.227 57 L C 0.409 177.225 176.870 -0.090 0.000 1.127 57 L CA -0.387 54.413 54.840 -0.067 0.000 0.884 57 L CB -0.928 41.124 42.059 -0.012 0.000 1.065 57 L HN -0.842 7.322 8.230 -0.110 0.000 0.457 58 N N 0.856 119.498 118.700 -0.096 0.000 2.416 58 N HA -0.209 4.388 4.740 -0.237 0.000 0.246 58 N C 0.128 175.428 175.510 -0.349 0.000 1.260 58 N CA 1.118 54.044 53.050 -0.207 0.000 0.897 58 N CB 1.168 39.667 38.487 0.021 0.000 1.110 58 N HN -0.500 7.782 8.380 -0.075 0.052 0.439 59 R N 1.882 121.986 120.500 -0.660 0.000 2.189 59 R HA -0.076 4.113 4.340 -0.251 0.000 0.203 59 R C 0.359 176.406 176.300 -0.422 0.000 1.012 59 R CA 1.784 57.614 56.100 -0.452 0.000 1.015 59 R CB 0.057 30.155 30.300 -0.336 0.000 0.938 59 R HN 0.515 8.190 8.270 -0.991 0.000 0.472 60 Y N -5.922 114.211 120.300 -0.277 0.000 2.441 60 Y HA -0.062 4.357 4.550 -0.218 0.000 0.288 60 Y C -0.507 175.194 175.900 -0.330 0.000 1.118 60 Y CA -0.758 57.112 58.100 -0.384 0.000 1.215 60 Y CB 0.496 38.582 38.460 -0.623 0.000 1.118 60 Y HN -0.369 6.645 8.280 -2.110 0.000 0.547 61 F N -1.453 118.580 119.950 0.139 0.000 2.410 61 F HA 0.117 5.031 4.527 0.305 -0.204 0.334 61 F C -0.104 175.757 175.800 0.101 0.000 1.134 61 F CA -0.093 58.028 58.000 0.202 0.000 1.227 61 F CB 1.461 40.573 39.000 0.186 0.000 1.194 61 F HN -0.906 6.955 8.300 -0.733 0.000 0.571 62 I N -9.268 111.536 120.570 0.391 0.000 3.004 62 I HA 0.450 4.703 4.170 0.139 0.000 0.305 62 I C -1.806 174.497 176.117 0.309 0.000 1.312 62 I CA -2.747 58.692 61.300 0.231 0.000 0.992 62 I CB 3.071 41.170 38.000 0.164 0.000 1.282 62 I HN 0.264 8.813 8.210 0.565 0.000 0.449 63 K N 2.098 122.628 120.400 0.216 0.000 2.136 63 K HA -0.072 4.512 4.320 0.440 0.000 0.237 63 K C -0.489 176.262 176.600 0.250 0.000 1.048 63 K CA -0.138 56.314 56.287 0.275 0.000 0.880 63 K CB 0.851 33.446 32.500 0.158 0.000 1.105 63 K HN 0.154 8.484 8.250 0.132 0.000 0.507 64 V N 1.594 121.650 119.914 0.236 0.000 2.509 64 V HA 0.121 4.340 4.120 0.164 0.000 0.284 64 V C -1.859 174.286 176.094 0.084 0.000 1.047 64 V CA -2.426 59.967 62.300 0.154 0.000 0.952 64 V CB 0.594 32.484 31.823 0.111 0.000 0.988 64 V HN -0.050 8.296 8.190 0.260 0.000 0.469 65 P HA 0.186 4.630 4.420 0.041 0.000 0.276 65 P C -1.509 175.801 177.300 0.016 0.000 1.244 65 P CA -0.744 62.379 63.100 0.039 0.000 0.801 65 P CB 1.088 32.810 31.700 0.037 0.000 1.006 66 R N 0.208 120.714 120.500 0.010 0.000 2.433 66 R HA 0.119 4.454 4.340 -0.008 0.000 0.274 66 R C 0.284 176.584 176.300 0.000 0.000 1.189 66 R CA 0.553 56.652 56.100 -0.002 0.000 1.307 66 R CB 0.355 30.650 30.300 -0.008 0.000 1.385 66 R HN 0.228 8.507 8.270 0.015 0.000 0.752 67 S N -0.355 115.347 115.700 0.004 0.000 2.388 67 S HA 0.020 4.492 4.470 0.003 0.000 0.223 67 S C 0.912 175.512 174.600 0.000 0.000 1.034 67 S CA 1.098 59.300 58.200 0.003 0.000 0.963 67 S CB 0.641 63.845 63.200 0.006 0.000 0.827 67 S HN 0.391 8.704 8.310 0.006 0.000 0.481 68 Q N -0.462 119.338 119.800 -0.000 0.000 2.035 68 Q HA 0.077 4.416 4.340 -0.003 0.000 0.158 68 Q C -0.161 175.836 176.000 -0.005 0.000 0.557 68 Q CA -0.092 55.709 55.803 -0.002 0.000 0.817 68 Q CB 1.232 29.970 28.738 -0.000 0.000 1.066 68 Q HN -0.035 8.236 8.270 0.001 0.000 0.353 69 E N 0.717 120.915 120.200 -0.003 0.000 2.961 69 E HA 0.304 4.649 4.350 -0.008 0.000 0.254 69 E C -1.230 175.365 176.600 -0.008 0.000 1.192 69 E CA -0.619 55.778 56.400 -0.006 0.000 1.069 69 E CB 1.296 30.994 29.700 -0.003 0.000 1.338 69 E HN 0.203 8.562 8.360 -0.001 0.000 0.596 70 E N -1.800 118.394 120.200 -0.010 0.000 2.416 70 E HA 0.278 4.622 4.350 -0.011 0.000 0.273 70 E C -1.504 175.093 176.600 -0.005 0.000 0.935 70 E CA -1.849 54.543 56.400 -0.014 0.000 0.784 70 E CB 1.365 31.046 29.700 -0.032 0.000 1.301 70 E HN 0.075 8.429 8.360 -0.009 0.000 0.454 71 P HA 0.082 4.510 4.420 0.014 0.000 0.227 71 P C -0.993 176.312 177.300 0.009 0.000 1.161 71 P CA 0.251 63.359 63.100 0.013 0.000 0.788 71 P CB 0.772 32.489 31.700 0.029 0.000 0.822 72 G N -0.091 108.707 108.800 -0.004 0.000 3.078 72 G HA2 0.027 3.987 3.960 -0.001 0.000 0.131 72 G HA3 0.027 3.992 3.960 0.008 0.000 0.131 72 G C -1.813 173.071 174.900 -0.026 0.000 1.219 72 G CA 0.469 45.566 45.100 -0.004 0.000 1.319 72 G HN -0.397 7.852 8.290 -0.016 0.031 0.653 73 K N 1.839 122.218 120.400 -0.034 0.000 2.920 73 K HA 0.177 4.455 4.320 -0.071 0.000 0.175 73 K C -1.139 175.391 176.600 -0.115 0.000 1.099 73 K CA -0.367 55.883 56.287 -0.061 0.000 0.939 73 K CB 0.033 32.514 32.500 -0.031 0.000 1.148 73 K HN 0.089 8.331 8.250 -0.014 0.000 0.613 74 G N 1.013 109.673 108.800 -0.234 0.000 2.660 74 G HA2 0.214 3.895 3.960 -0.466 0.000 0.290 74 G HA3 0.214 3.767 3.960 -0.679 0.000 0.290 74 G C -2.224 172.211 174.900 -0.776 0.000 1.432 74 G CA 0.710 45.465 45.100 -0.575 0.000 0.807 74 G HN -0.588 7.768 8.290 -0.202 -0.188 0.485 75 S N 0.654 115.630 115.700 -1.206 0.000 2.312 75 S HA 0.323 4.518 4.470 -0.459 0.000 0.173 75 S C -1.372 172.884 174.600 -0.573 0.000 1.488 75 S CA -0.348 57.455 58.200 -0.661 0.000 1.239 75 S CB 0.775 63.794 63.200 -0.303 0.000 1.215 75 S HN 0.127 7.427 8.310 -1.685 0.000 0.438 76 F N -0.232 119.733 119.950 0.024 0.000 4.610 76 F HA 0.232 4.848 4.527 0.149 0.000 0.333 76 F C -3.157 172.740 175.800 0.161 0.000 1.012 76 F CA -1.091 56.952 58.000 0.071 0.000 0.847 76 F CB -0.582 38.370 39.000 -0.079 0.000 2.046 76 F HN -0.454 7.622 8.300 -0.373 0.000 0.454 77 W N -1.780 119.806 121.300 0.477 0.000 3.205 77 W HA 0.675 5.505 4.660 0.256 -0.016 0.336 77 W C -2.294 174.311 176.519 0.144 0.000 1.171 77 W CA -1.158 56.330 57.345 0.238 0.000 1.035 77 W CB 3.757 33.285 29.460 0.115 0.000 1.500 77 W HN -0.371 7.659 8.180 -0.249 0.000 0.602 78 R N -4.560 116.216 120.500 0.460 0.000 3.217 78 R HA 0.290 4.570 4.340 -0.099 0.000 0.261 78 R C -2.132 174.542 176.300 0.623 0.000 1.028 78 R CA -0.782 55.471 56.100 0.254 0.000 0.895 78 R CB 2.131 32.531 30.300 0.166 0.000 1.487 78 R HN 0.641 9.316 8.270 0.675 0.000 0.419 79 I N -1.609 119.255 120.570 0.491 0.000 2.924 79 I HA 0.236 4.892 4.170 0.690 -0.073 0.316 79 I C -1.827 174.422 176.117 0.220 0.000 1.014 79 I CA -2.167 59.425 61.300 0.485 0.000 1.106 79 I CB 2.315 40.549 38.000 0.390 0.000 1.311 79 I HN -0.451 7.940 8.210 0.302 0.000 0.502 80 D N 3.446 123.912 120.400 0.111 0.000 2.368 80 D HA 0.139 4.838 4.640 0.099 0.000 0.240 80 D C -0.709 175.628 176.300 0.061 0.000 1.169 80 D CA -0.911 53.137 54.000 0.080 0.000 0.906 80 D CB 0.066 40.897 40.800 0.052 0.000 1.187 80 D HN 0.043 8.355 8.370 0.043 0.084 0.435 81 P HA -0.044 4.403 4.420 0.046 0.000 0.214 81 P C 0.199 177.512 177.300 0.022 0.000 1.167 81 P CA 1.643 64.767 63.100 0.041 0.000 0.882 81 P CB 0.524 32.248 31.700 0.041 0.000 0.777 82 A N -0.973 121.857 122.820 0.018 0.000 2.411 82 A HA 0.185 4.507 4.320 0.004 0.000 0.251 82 A C -0.009 177.572 177.584 -0.004 0.000 1.317 82 A CA 1.080 53.121 52.037 0.006 0.000 0.904 82 A CB -0.499 18.506 19.000 0.008 0.000 0.993 82 A HN 0.017 8.181 8.150 0.023 0.000 0.504 83 S N -3.378 112.316 115.700 -0.010 0.000 2.632 83 S HA 0.057 4.506 4.470 -0.035 0.000 0.237 83 S C 0.453 174.994 174.600 -0.097 0.000 1.037 83 S CA 0.775 58.953 58.200 -0.036 0.000 1.009 83 S CB 0.885 64.088 63.200 0.006 0.000 0.974 83 S HN -0.223 7.990 8.310 -0.001 0.097 0.544 84 E N 2.402 122.562 120.200 -0.068 0.000 2.515 84 E HA -0.178 4.086 4.350 -0.144 0.000 0.201 84 E C 0.492 177.038 176.600 -0.089 0.000 1.071 84 E CA 1.896 58.245 56.400 -0.086 0.000 0.880 84 E CB -0.565 29.123 29.700 -0.021 0.000 0.828 84 E HN -0.414 7.928 8.360 -0.031 0.000 0.540 85 A N -2.628 120.146 122.820 -0.076 0.000 1.956 85 A HA -0.089 4.205 4.320 -0.043 0.000 0.212 85 A C 0.603 178.126 177.584 -0.101 0.000 1.188 85 A CA 2.022 54.022 52.037 -0.062 0.000 0.675 85 A CB 0.497 19.477 19.000 -0.034 0.000 0.845 85 A HN -0.113 7.911 8.150 -0.067 0.085 0.455 86 K N -1.466 118.859 120.400 -0.125 0.000 2.242 86 K HA 0.043 4.289 4.320 -0.122 0.000 0.200 86 K C 2.167 178.617 176.600 -0.250 0.000 1.050 86 K CA 1.916 58.116 56.287 -0.146 0.000 0.981 86 K CB 0.928 33.367 32.500 -0.102 0.000 0.795 86 K HN -0.610 7.571 8.250 -0.114 0.000 0.477 87 L N -3.936 117.071 121.223 -0.359 0.000 2.465 87 L HA -0.105 3.853 4.340 -0.637 0.000 0.224 87 L C 1.676 178.246 176.870 -0.501 0.000 1.145 87 L CA 2.956 57.423 54.840 -0.620 0.000 0.834 87 L CB -0.595 40.829 42.059 -1.058 0.000 0.944 87 L HN -0.098 7.950 8.230 -0.303 0.000 0.451 88 V N -6.964 112.703 119.914 -0.411 0.000 2.725 88 V HA -0.251 3.490 4.120 -0.632 0.000 0.247 88 V C 1.100 176.785 176.094 -0.682 0.000 1.058 88 V CA 2.254 64.218 62.300 -0.560 0.000 1.080 88 V CB -0.359 31.243 31.823 -0.368 0.000 0.713 88 V HN -0.503 7.431 8.190 -0.324 0.061 0.465 89 E N 0.045 120.015 120.200 -0.384 0.000 2.171 89 E HA -0.366 3.863 4.350 -0.202 0.000 0.197 89 E C 2.409 178.833 176.600 -0.292 0.000 0.997 89 E CA 3.688 59.931 56.400 -0.262 0.000 0.810 89 E CB -0.585 29.027 29.700 -0.147 0.000 0.738 89 E HN -0.327 7.753 8.360 -0.299 0.101 0.467 90 Q N -1.710 117.894 119.800 -0.326 0.000 2.354 90 Q HA -0.118 4.105 4.340 -0.195 0.000 0.203 90 Q C 1.195 176.978 176.000 -0.361 0.000 0.933 90 Q CA 1.703 57.347 55.803 -0.265 0.000 0.901 90 Q CB -0.372 28.245 28.738 -0.203 0.000 1.007 90 Q HN -0.140 7.895 8.270 -0.351 0.025 0.495 91 A N 0.734 123.221 122.820 -0.555 0.000 1.873 91 A HA -0.157 4.022 4.320 -0.405 -0.102 0.218 91 A C 1.753 179.025 177.584 -0.519 0.000 1.193 91 A CA 2.517 54.184 52.037 -0.615 0.000 0.629 91 A CB -0.274 18.203 19.000 -0.872 0.000 0.826 91 A HN -0.637 6.984 8.150 -0.609 0.164 0.447 92 F N -3.912 115.938 119.950 -0.167 0.000 2.833 92 F HA 0.077 4.489 4.527 -0.192 0.000 0.327 92 F C -0.938 174.778 175.800 -0.139 0.000 1.184 92 F CA -1.025 56.881 58.000 -0.156 0.000 1.328 92 F CB -2.514 36.424 39.000 -0.103 0.000 1.440 92 F HN -0.684 6.750 8.300 -1.443 0.000 0.569 93 R N -0.262 120.175 120.500 -0.105 0.000 2.725 93 R HA 0.203 4.538 4.340 -0.009 0.000 0.277 93 R C -1.323 174.938 176.300 -0.066 0.000 0.987 93 R CA -1.228 54.832 56.100 -0.066 0.000 0.901 93 R CB 3.788 34.037 30.300 -0.085 0.000 1.207 93 R HN -0.636 7.405 8.270 -0.233 0.089 0.463 94 K N 1.069 121.476 120.400 0.012 0.000 2.154 94 K HA 0.005 4.428 4.320 0.171 0.000 0.264 94 K C -0.224 176.411 176.600 0.057 0.000 1.008 94 K CA -0.154 56.184 56.287 0.084 0.000 0.937 94 K CB 0.703 33.254 32.500 0.085 0.000 1.002 94 K HN 0.222 8.481 8.250 0.015 0.000 0.469 95 R N 3.183 123.735 120.500 0.086 0.000 2.248 95 R HA -0.006 4.342 4.340 0.012 0.000 0.337 95 R C -0.450 175.855 176.300 0.008 0.000 1.106 95 R CA -0.002 56.114 56.100 0.028 0.000 0.959 95 R CB -0.681 29.622 30.300 0.005 0.000 1.075 95 R HN 0.311 8.670 8.270 0.149 0.000 0.480 96 R N 3.452 123.954 120.500 0.002 0.000 2.756 96 R HA 0.277 4.614 4.340 -0.005 0.000 0.273 96 R C -1.008 175.290 176.300 -0.003 0.000 1.030 96 R CA -0.427 55.673 56.100 -0.000 0.000 0.887 96 R CB 0.058 30.362 30.300 0.007 0.000 1.274 96 R HN -0.202 8.068 8.270 0.000 0.000 0.461 97 Q N -1.344 118.454 119.800 -0.002 0.000 2.612 97 Q HA 0.399 4.737 4.340 -0.004 0.000 0.193 97 Q C -0.449 175.551 176.000 -0.001 0.000 0.828 97 Q CA 0.531 56.333 55.803 -0.002 0.000 0.851 97 Q CB 1.299 30.036 28.738 -0.003 0.000 1.178 97 Q HN 0.220 8.489 8.270 -0.001 0.000 0.634 98 R N -2.699 117.801 120.500 0.000 0.000 2.512 98 R HA 0.109 4.450 4.340 0.002 0.000 0.191 98 R C -1.240 175.061 176.300 0.002 0.000 0.622 98 R CA 0.757 56.858 56.100 0.001 0.000 0.844 98 R CB 1.193 31.493 30.300 0.000 0.000 1.228 98 R HN 0.266 8.536 8.270 0.000 0.000 0.587 99 G N 0.004 108.806 108.800 0.002 0.000 2.848 99 G HA2 0.020 3.982 3.960 0.002 0.000 0.213 99 G HA3 0.020 3.982 3.960 0.002 0.000 0.213 99 G C -0.643 174.259 174.900 0.004 0.000 1.101 99 G CA 0.374 45.475 45.100 0.002 0.000 0.778 99 G HN -0.231 8.061 8.290 0.002 0.000 0.536 100 V N -0.859 119.058 119.914 0.004 0.000 2.398 100 V HA 0.386 4.510 4.120 0.006 0.000 0.282 100 V C -1.021 175.077 176.094 0.008 0.000 1.014 100 V CA -1.366 60.937 62.300 0.006 0.000 0.838 100 V CB 0.357 32.184 31.823 0.007 0.000 1.018 100 V HN -0.599 7.594 8.190 0.004 0.000 0.432 101 S N 0.000 115.704 115.700 0.007 0.000 2.498 101 S HA 0.000 4.475 4.470 0.008 0.000 0.327 101 S CA 0.000 58.205 58.200 0.008 0.000 1.107 101 S CB 0.000 63.204 63.200 0.007 0.000 0.593 101 S HN 0.000 8.314 8.310 0.006 0.000 0.517