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 2f40_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKWIKFTTNL TPEEAKIVQY ELSTRDEFYR VFINPYAKVA EVVIDDSKVN DATA SEQUENCE IEELKEKLKG EVIEEKEITL QELI 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 4.529 4.470 0.098 0.000 0.000 1 S C 0.000 174.666 174.600 0.111 0.000 0.000 1 S CA 0.000 58.259 58.200 0.099 0.000 0.000 1 S CB 0.000 63.265 63.200 0.108 0.000 0.000 2 K N -1.613 118.873 120.400 0.142 0.000 2.527 2 K HA 0.364 4.979 4.320 0.155 -0.202 0.260 2 K C -2.545 174.203 176.600 0.248 0.000 0.937 2 K CA -0.704 55.678 56.287 0.160 0.000 0.826 2 K CB 4.078 36.648 32.500 0.116 0.000 1.359 2 K HN 0.185 8.533 8.250 0.163 0.000 0.434 3 W N 4.382 125.712 121.300 0.050 0.000 2.453 3 W HA 0.823 5.829 4.660 0.061 -0.310 0.310 3 W C -1.743 174.811 176.519 0.058 0.000 1.000 3 W CA -1.407 55.969 57.345 0.052 0.000 1.367 3 W CB 1.646 31.131 29.460 0.042 0.000 1.269 3 W HN 0.283 8.577 8.180 0.312 0.073 0.418 4 I N 0.456 120.843 120.570 -0.305 0.000 2.693 4 I HA 0.599 4.557 4.170 -0.353 0.000 0.303 4 I C -2.072 173.721 176.117 -0.539 0.000 1.025 4 I CA -2.487 58.603 61.300 -0.350 0.000 1.086 4 I CB 4.092 42.025 38.000 -0.112 0.000 1.268 4 I HN 0.667 8.749 8.210 -0.213 0.000 0.440 5 K N 2.631 122.770 120.400 -0.434 0.000 2.836 5 K HA 0.480 4.744 4.320 -0.367 -0.164 0.300 5 K C -1.112 175.497 176.600 0.014 0.000 1.004 5 K CA -0.655 55.450 56.287 -0.303 0.000 1.140 5 K CB 2.195 34.523 32.500 -0.286 0.000 1.458 5 K HN 0.100 8.135 8.250 -0.358 0.000 0.550 6 F N -4.340 115.536 119.950 -0.123 0.000 4.027 6 F HA 0.039 4.537 4.527 -0.048 0.000 0.316 6 F C -2.754 173.024 175.800 -0.036 0.000 0.943 6 F CA -0.136 57.829 58.000 -0.058 0.000 0.790 6 F CB 2.141 41.125 39.000 -0.026 0.000 1.770 6 F HN -0.144 8.150 8.300 -0.011 0.000 0.458 7 T N 2.366 116.481 114.554 -0.730 0.000 2.799 7 T HA 0.209 4.319 4.350 -0.399 0.000 0.286 7 T C -1.350 173.222 174.700 -0.214 0.000 0.973 7 T CA -0.982 60.751 62.100 -0.612 0.000 1.035 7 T CB 0.707 68.906 68.868 -1.115 0.000 0.932 7 T HN -0.134 7.373 8.240 -1.223 0.000 0.469 8 T N 1.325 115.808 114.554 -0.117 0.000 3.149 8 T HA 0.292 4.654 4.350 0.020 0.000 0.373 8 T C -1.228 173.451 174.700 -0.034 0.000 1.364 8 T CA -1.280 60.803 62.100 -0.028 0.000 1.110 8 T CB -0.148 68.710 68.868 -0.017 0.000 1.127 8 T HN 0.180 8.337 8.240 -0.138 0.000 0.576 9 N N 4.545 123.235 118.700 -0.017 0.000 2.731 9 N HA 0.006 4.731 4.740 -0.026 0.000 0.362 9 N C -1.626 173.885 175.510 0.002 0.000 0.685 9 N CA 0.894 53.931 53.050 -0.022 0.000 1.685 9 N CB 1.180 39.635 38.487 -0.054 0.000 1.054 9 N HN 0.154 8.543 8.380 0.015 0.000 1.731 10 L N 2.263 123.499 121.223 0.022 0.000 2.316 10 L HA 0.512 4.869 4.340 0.028 0.000 0.280 10 L C -0.348 176.566 176.870 0.073 0.000 1.006 10 L CA -1.765 53.098 54.840 0.038 0.000 0.836 10 L CB 1.391 43.470 42.059 0.034 0.000 1.221 10 L HN -0.412 7.950 8.230 0.022 -0.118 0.418 11 T N 6.019 120.610 114.554 0.062 0.000 2.624 11 T HA -0.191 4.218 4.350 0.099 0.000 0.266 11 T C -0.773 173.975 174.700 0.079 0.000 1.050 11 T CA 3.612 65.759 62.100 0.078 0.000 1.163 11 T CB -1.877 67.031 68.868 0.066 0.000 0.861 11 T HN 0.363 8.628 8.240 0.043 0.000 0.443 12 P HA 0.188 4.639 4.420 0.051 0.000 0.218 12 P C -1.971 175.372 177.300 0.071 0.000 1.793 12 P CA -0.602 62.529 63.100 0.052 0.000 0.941 12 P CB -1.607 30.113 31.700 0.033 0.000 1.919 13 E N -0.913 119.358 120.200 0.118 0.000 3.027 13 E HA 0.024 4.493 4.350 0.198 0.000 0.221 13 E C 0.611 177.406 176.600 0.326 0.000 1.070 13 E CA 0.758 57.280 56.400 0.203 0.000 1.705 13 E CB 1.792 31.597 29.700 0.176 0.000 1.998 13 E HN -0.155 8.177 8.360 0.122 0.101 0.976 14 E N 0.468 120.861 120.200 0.322 0.000 2.510 14 E HA -0.250 4.224 4.350 0.207 0.000 0.202 14 E C 0.690 177.325 176.600 0.059 0.000 1.072 14 E CA 2.371 58.904 56.400 0.222 0.000 0.883 14 E CB -0.310 29.522 29.700 0.220 0.000 0.818 14 E HN -0.359 8.187 8.360 0.311 0.000 0.548 15 A N -1.457 121.396 122.820 0.056 0.000 1.942 15 A HA -0.076 4.233 4.320 -0.019 0.000 0.209 15 A C 1.369 178.911 177.584 -0.069 0.000 1.214 15 A CA 1.563 53.599 52.037 -0.002 0.000 0.686 15 A CB 0.172 19.177 19.000 0.009 0.000 0.871 15 A HN -0.076 8.107 8.150 0.098 0.025 0.460 16 K N 0.050 120.413 120.400 -0.062 0.000 2.147 16 K HA -0.332 3.811 4.320 -0.295 0.000 0.205 16 K C 2.176 178.537 176.600 -0.398 0.000 1.049 16 K CA 2.886 59.032 56.287 -0.234 0.000 0.936 16 K CB -0.428 32.001 32.500 -0.118 0.000 0.722 16 K HN -0.440 7.714 8.250 0.027 0.112 0.446 17 I N 0.642 121.123 120.570 -0.148 0.000 2.423 17 I HA -0.355 3.873 4.170 0.096 0.000 0.254 17 I C 1.299 177.327 176.117 -0.148 0.000 1.151 17 I CA 2.078 63.301 61.300 -0.129 0.000 1.421 17 I CB -0.080 37.644 38.000 -0.460 0.000 1.079 17 I HN -0.538 7.614 8.210 -0.083 0.008 0.431 18 V N -1.636 118.188 119.914 -0.151 0.000 2.427 18 V HA -0.418 3.692 4.120 -0.017 0.000 0.248 18 V C 1.095 177.071 176.094 -0.198 0.000 1.051 18 V CA 3.352 65.592 62.300 -0.100 0.000 1.048 18 V CB -0.574 31.220 31.823 -0.048 0.000 0.666 18 V HN -0.389 7.561 8.190 -0.151 0.150 0.456 19 Q N -1.775 117.862 119.800 -0.273 0.000 2.123 19 Q HA -0.226 3.987 4.340 -0.212 0.000 0.199 19 Q C 2.246 178.096 176.000 -0.250 0.000 0.966 19 Q CA 2.667 58.298 55.803 -0.287 0.000 0.845 19 Q CB 0.586 29.120 28.738 -0.340 0.000 0.907 19 Q HN -0.603 7.371 8.270 -0.324 0.102 0.439 20 Y N -2.337 117.875 120.300 -0.145 0.000 2.114 20 Y HA -0.298 4.183 4.550 -0.114 0.000 0.284 20 Y C 2.453 178.213 175.900 -0.235 0.000 1.143 20 Y CA 2.472 60.485 58.100 -0.145 0.000 1.135 20 Y CB -0.168 38.233 38.460 -0.099 0.000 0.980 20 Y HN -0.484 7.476 8.280 -0.534 0.000 0.499 21 E N -5.078 115.002 120.200 -0.201 0.000 2.511 21 E HA -0.116 4.010 4.350 -0.373 0.000 0.196 21 E C 0.338 176.304 176.600 -1.058 0.000 1.066 21 E CA 0.354 56.407 56.400 -0.579 0.000 0.871 21 E CB -0.590 28.782 29.700 -0.547 0.000 0.863 21 E HN -0.604 7.686 8.360 -0.117 0.000 0.520 22 L N -1.967 118.894 121.223 -0.604 0.000 2.072 22 L HA -0.156 3.965 4.340 -0.365 0.000 0.205 22 L C 0.951 177.661 176.870 -0.266 0.000 1.079 22 L CA 2.087 56.676 54.840 -0.418 0.000 0.752 22 L CB 0.135 42.064 42.059 -0.217 0.000 0.906 22 L HN -0.917 6.825 8.230 -0.392 0.253 0.436 23 S N -2.531 113.055 115.700 -0.191 0.000 2.423 23 S HA -0.297 4.128 4.470 -0.075 0.000 0.238 23 S C 1.409 175.949 174.600 -0.099 0.000 1.028 23 S CA 3.045 61.180 58.200 -0.108 0.000 1.000 23 S CB -0.314 62.845 63.200 -0.068 0.000 0.797 23 S HN -0.597 7.619 8.310 -0.155 0.000 0.487 24 T N 1.267 115.720 114.554 -0.169 0.000 3.400 24 T HA -0.047 4.286 4.350 -0.028 0.000 0.254 24 T C 0.600 175.327 174.700 0.044 0.000 1.153 24 T CA 0.645 62.698 62.100 -0.079 0.000 1.012 24 T CB -0.423 68.351 68.868 -0.157 0.000 0.994 24 T HN 0.115 8.011 8.240 -0.299 0.164 0.555 25 R N 1.338 121.851 120.500 0.021 0.000 2.273 25 R HA -0.423 3.994 4.340 0.129 0.000 0.229 25 R C 2.292 178.682 176.300 0.151 0.000 1.104 25 R CA 3.435 59.591 56.100 0.094 0.000 0.870 25 R CB -0.565 29.762 30.300 0.046 0.000 0.894 25 R HN -0.847 7.182 8.270 -0.040 0.217 0.421 26 D N -2.190 118.270 120.400 0.099 0.000 2.355 26 D HA -0.013 4.688 4.640 0.102 0.000 0.253 26 D C -0.509 175.848 176.300 0.095 0.000 1.187 26 D CA 1.348 55.403 54.000 0.091 0.000 0.900 26 D CB -1.823 39.009 40.800 0.054 0.000 0.915 26 D HN 0.276 8.687 8.370 0.069 0.000 0.516 27 E N -2.590 117.695 120.200 0.141 0.000 2.756 27 E HA 0.001 4.400 4.350 0.082 0.000 0.218 27 E C -1.012 175.709 176.600 0.202 0.000 1.042 27 E CA 0.077 56.553 56.400 0.127 0.000 1.713 27 E CB 2.632 32.388 29.700 0.093 0.000 2.443 27 E HN -0.064 8.240 8.360 0.184 0.166 1.080 28 F N 3.964 123.952 119.950 0.064 0.000 2.571 28 F HA -0.154 4.624 4.527 0.063 -0.214 0.384 28 F C -1.573 174.306 175.800 0.132 0.000 1.058 28 F CA 2.131 60.172 58.000 0.068 0.000 1.200 28 F CB 0.076 39.092 39.000 0.026 0.000 1.077 28 F HN -0.185 8.217 8.300 0.335 0.099 0.558 29 Y N 7.674 127.751 120.300 -0.372 0.000 2.420 29 Y HA 0.052 4.457 4.550 -0.243 0.000 0.099 29 Y C -1.115 174.505 175.900 -0.466 0.000 1.023 29 Y CA -0.499 57.412 58.100 -0.315 0.000 1.758 29 Y CB 2.197 40.573 38.460 -0.141 0.000 1.102 29 Y HN -0.406 7.741 8.280 -0.222 0.000 0.246 30 R N 2.504 122.784 120.500 -0.367 0.000 2.446 30 R HA -0.053 3.885 4.340 -0.670 0.000 0.314 30 R C -1.398 174.614 176.300 -0.481 0.000 1.003 30 R CA 0.901 56.728 56.100 -0.455 0.000 1.018 30 R CB -0.480 29.764 30.300 -0.094 0.000 0.945 30 R HN 0.008 8.348 8.270 0.118 0.000 0.419 31 V N 6.071 125.566 119.914 -0.699 0.000 2.555 31 V HA 0.109 4.020 4.120 -0.349 0.000 0.302 31 V C -0.814 174.858 176.094 -0.703 0.000 1.038 31 V CA -0.190 61.777 62.300 -0.556 0.000 0.887 31 V CB 2.264 33.789 31.823 -0.498 0.000 0.991 31 V HN 0.098 7.803 8.190 -0.808 0.000 0.434 32 F N 6.258 126.168 119.950 -0.067 0.000 2.671 32 F HA 0.256 4.762 4.527 -0.035 0.000 0.332 32 F C -1.677 174.121 175.800 -0.003 0.000 1.189 32 F CA -0.483 57.500 58.000 -0.029 0.000 0.988 32 F CB 2.650 41.645 39.000 -0.009 0.000 1.258 32 F HN 0.099 8.450 8.300 0.085 0.000 0.471 33 I N -2.839 117.816 120.570 0.142 0.000 2.785 33 I HA 0.419 4.656 4.170 0.111 0.000 0.302 33 I C -1.727 174.463 176.117 0.122 0.000 1.069 33 I CA -2.583 58.777 61.300 0.100 0.000 1.045 33 I CB 3.384 41.399 38.000 0.025 0.000 1.236 33 I HN -0.130 8.149 8.210 0.116 0.000 0.429 34 N N 2.946 121.726 118.700 0.134 0.000 2.851 34 N HA 0.425 5.258 4.740 0.155 0.000 0.248 34 N C -1.965 173.654 175.510 0.181 0.000 1.221 34 N CA -2.375 50.773 53.050 0.162 0.000 0.847 34 N CB 1.727 40.321 38.487 0.179 0.000 1.150 34 N HN 0.446 8.908 8.380 0.137 0.000 0.507 35 P HA 0.159 4.814 4.420 0.153 -0.144 0.218 35 P C -2.337 175.095 177.300 0.220 0.000 1.793 35 P CA -0.067 63.129 63.100 0.160 0.000 0.941 35 P CB -2.152 29.617 31.700 0.114 0.000 1.919 36 Y N -1.312 119.021 120.300 0.054 0.000 2.498 36 Y HA -0.008 4.565 4.550 0.038 0.000 0.298 36 Y C -1.961 173.965 175.900 0.044 0.000 0.994 36 Y CA 1.355 59.481 58.100 0.044 0.000 0.958 36 Y CB 1.770 40.255 38.460 0.041 0.000 1.402 36 Y HN -0.252 8.055 8.280 0.216 0.102 0.581 37 A N -2.909 119.980 122.820 0.115 0.000 2.382 37 A HA 0.232 4.478 4.320 -0.124 0.000 0.228 37 A C -1.175 176.424 177.584 0.025 0.000 1.217 37 A CA -0.151 51.909 52.037 0.039 0.000 0.923 37 A CB 2.035 21.138 19.000 0.172 0.000 0.979 37 A HN -0.203 7.951 8.150 0.197 0.115 0.515 38 K N -4.997 115.432 120.400 0.049 0.000 3.069 38 K HA -0.390 4.082 4.320 0.057 -0.118 0.267 38 K C -0.986 175.644 176.600 0.051 0.000 1.082 38 K CA 1.584 57.894 56.287 0.038 0.000 0.782 38 K CB -2.887 29.613 32.500 -0.001 0.000 1.230 38 K HN -0.377 8.217 8.250 0.078 -0.298 0.488 39 V N -1.973 117.991 119.914 0.083 0.000 2.403 39 V HA -0.101 4.064 4.120 0.076 0.000 0.239 39 V C 0.401 176.553 176.094 0.096 0.000 1.041 39 V CA 0.481 62.836 62.300 0.092 0.000 1.051 39 V CB 0.828 32.720 31.823 0.115 0.000 0.704 39 V HN -0.489 7.756 8.190 0.104 0.008 0.472 40 A N -0.835 122.062 122.820 0.129 0.000 2.429 40 A HA -0.310 4.126 4.320 0.193 0.000 0.290 40 A C -2.235 175.385 177.584 0.059 0.000 1.439 40 A CA 1.020 53.148 52.037 0.153 0.000 0.731 40 A CB -1.456 17.656 19.000 0.185 0.000 1.138 40 A HN -0.525 7.826 8.150 0.146 -0.113 0.384 41 E N -1.417 118.814 120.200 0.053 0.000 2.263 41 E HA 0.474 4.785 4.350 -0.261 -0.117 0.268 41 E C -1.574 175.037 176.600 0.017 0.000 0.884 41 E CA -1.356 55.012 56.400 -0.053 0.000 0.766 41 E CB 3.684 33.503 29.700 0.199 0.000 1.196 41 E HN -0.373 8.046 8.360 0.099 0.000 0.416 42 V N 5.952 125.825 119.914 -0.070 0.000 2.443 42 V HA 0.291 4.487 4.120 0.127 0.000 0.293 42 V C -1.745 174.416 176.094 0.113 0.000 1.021 42 V CA -1.458 60.871 62.300 0.048 0.000 0.848 42 V CB 2.806 34.635 31.823 0.010 0.000 0.998 42 V HN 1.202 9.113 8.190 -0.283 0.109 0.424 43 V N 8.427 128.470 119.914 0.215 0.000 2.333 43 V HA 0.708 5.198 4.120 0.249 -0.221 0.274 43 V C -0.976 175.246 176.094 0.214 0.000 1.028 43 V CA -1.565 60.879 62.300 0.241 0.000 0.851 43 V CB -0.122 31.846 31.823 0.243 0.000 1.000 43 V HN 0.373 8.700 8.190 0.228 0.000 0.456 44 I N 6.937 127.597 120.570 0.150 0.000 2.582 44 I HA 0.297 4.676 4.170 0.082 -0.160 0.292 44 I C -1.933 174.231 176.117 0.078 0.000 1.066 44 I CA -2.555 58.796 61.300 0.084 0.000 1.053 44 I CB 4.013 42.029 38.000 0.027 0.000 1.241 44 I HN -0.176 8.122 8.210 0.147 0.000 0.421 45 D N 8.294 128.729 120.400 0.058 0.000 2.232 45 D HA 0.172 4.864 4.640 0.086 0.000 0.242 45 D C -2.291 174.045 176.300 0.061 0.000 1.093 45 D CA -0.747 53.306 54.000 0.088 0.000 0.845 45 D CB 2.423 43.321 40.800 0.162 0.000 1.124 45 D HN 0.168 8.549 8.370 0.017 0.000 0.467 46 D N 2.990 123.431 120.400 0.070 0.000 2.633 46 D HA 0.131 5.016 4.640 0.103 -0.183 0.198 46 D C -1.670 174.677 176.300 0.079 0.000 1.273 46 D CA -0.248 53.806 54.000 0.091 0.000 0.830 46 D CB 2.541 43.422 40.800 0.136 0.000 1.771 46 D HN -0.210 8.199 8.370 0.064 0.000 0.547 47 S N 7.023 122.764 115.700 0.068 0.000 2.150 47 S HA 0.213 4.710 4.470 0.045 0.000 0.171 47 S C -0.788 173.842 174.600 0.049 0.000 1.620 47 S CA -0.492 57.733 58.200 0.041 0.000 1.190 47 S CB 0.549 63.751 63.200 0.003 0.000 1.102 47 S HN 0.732 8.973 8.310 0.080 0.117 0.464 48 K N 2.430 122.867 120.400 0.062 0.000 2.230 48 K HA 0.102 4.449 4.320 0.045 0.000 0.219 48 K C -0.133 176.489 176.600 0.037 0.000 1.033 48 K CA 0.445 56.762 56.287 0.051 0.000 0.937 48 K CB 1.012 33.547 32.500 0.058 0.000 1.018 48 K HN -0.182 8.234 8.250 0.070 -0.124 0.463 49 V N -4.607 115.332 119.914 0.041 0.000 3.520 49 V HA -0.095 4.045 4.120 0.033 0.000 0.221 49 V C -0.565 175.553 176.094 0.040 0.000 1.677 49 V CA 1.359 63.680 62.300 0.034 0.000 0.904 49 V CB 2.279 34.117 31.823 0.025 0.000 0.955 49 V HN -0.324 7.897 8.190 0.052 0.000 0.469 50 N N -1.956 116.770 118.700 0.043 0.000 2.993 50 N HA -0.277 4.552 4.740 0.053 -0.057 0.207 50 N C -0.053 175.475 175.510 0.030 0.000 0.916 50 N CA 1.602 54.679 53.050 0.046 0.000 1.033 50 N CB -2.383 36.137 38.487 0.055 0.000 1.028 50 N HN -0.262 8.308 8.380 0.041 -0.166 0.565 51 I N 0.510 121.094 120.570 0.023 0.000 2.315 51 I HA -0.417 3.761 4.170 0.014 0.000 0.251 51 I C 0.206 176.325 176.117 0.005 0.000 1.125 51 I CA 2.978 64.286 61.300 0.013 0.000 1.392 51 I CB -0.156 37.851 38.000 0.011 0.000 1.065 51 I HN -0.042 8.090 8.210 0.026 0.093 0.424 52 E N -1.454 118.749 120.200 0.005 0.000 2.107 52 E HA -0.342 3.999 4.350 -0.014 0.000 0.191 52 E C 1.995 178.588 176.600 -0.012 0.000 0.982 52 E CA 2.789 59.184 56.400 -0.008 0.000 0.809 52 E CB -1.400 28.296 29.700 -0.008 0.000 0.756 52 E HN 0.042 8.412 8.360 0.011 -0.002 0.459 53 E N 1.620 121.823 120.200 0.005 0.000 2.085 53 E HA -0.254 4.341 4.350 0.004 -0.243 0.194 53 E C 2.149 178.752 176.600 0.005 0.000 0.994 53 E CA 2.545 58.951 56.400 0.010 0.000 0.801 53 E CB -0.217 29.506 29.700 0.038 0.000 0.743 53 E HN -0.407 7.879 8.360 0.017 0.083 0.453 54 L N -1.367 119.861 121.223 0.008 0.000 2.079 54 L HA -0.231 4.118 4.340 0.015 0.000 0.210 54 L C 1.202 178.067 176.870 -0.008 0.000 1.081 54 L CA 3.048 57.891 54.840 0.006 0.000 0.752 54 L CB -0.058 42.005 42.059 0.007 0.000 0.896 54 L HN 0.170 8.399 8.230 0.012 0.008 0.433 55 K N -2.777 117.609 120.400 -0.024 0.000 2.007 55 K HA -0.218 4.076 4.320 -0.044 0.000 0.206 55 K C 2.046 178.594 176.600 -0.087 0.000 1.047 55 K CA 2.423 58.681 56.287 -0.048 0.000 0.937 55 K CB -0.533 31.937 32.500 -0.050 0.000 0.718 55 K HN -0.928 7.136 8.250 -0.020 0.174 0.438 56 E N -1.972 118.164 120.200 -0.108 0.000 2.072 56 E HA -0.224 3.917 4.350 -0.348 0.000 0.191 56 E C 3.008 179.538 176.600 -0.117 0.000 0.985 56 E CA 2.347 58.612 56.400 -0.225 0.000 0.801 56 E CB -0.180 29.394 29.700 -0.210 0.000 0.750 56 E HN -0.310 8.003 8.360 -0.080 0.000 0.452 57 K N -1.474 118.947 120.400 0.034 0.000 2.362 57 K HA -0.235 4.344 4.320 0.431 0.000 0.200 57 K C 1.189 177.858 176.600 0.114 0.000 1.046 57 K CA 2.853 59.275 56.287 0.225 0.000 0.952 57 K CB -0.464 32.214 32.500 0.295 0.000 0.753 57 K HN 0.152 8.406 8.250 0.008 0.000 0.466 58 L N -3.357 117.877 121.223 0.019 0.000 2.610 58 L HA 0.006 4.336 4.340 -0.016 0.000 0.232 58 L C 0.486 177.329 176.870 -0.044 0.000 1.149 58 L CA 1.250 56.080 54.840 -0.016 0.000 0.872 58 L CB -0.529 41.515 42.059 -0.025 0.000 0.992 58 L HN -0.356 7.713 8.230 0.004 0.164 0.447 59 K N -1.228 119.131 120.400 -0.067 0.000 2.262 59 K HA -0.060 4.218 4.320 -0.071 0.000 0.200 59 K C 1.432 178.006 176.600 -0.042 0.000 1.049 59 K CA 0.949 57.186 56.287 -0.083 0.000 0.979 59 K CB -0.030 32.369 32.500 -0.169 0.000 0.773 59 K HN -0.097 7.940 8.250 -0.088 0.160 0.474 60 G N -1.211 107.578 108.800 -0.019 0.000 2.454 60 G HA2 -0.159 3.761 3.960 -0.067 0.000 0.214 60 G HA3 -0.159 3.671 3.960 -0.217 0.000 0.214 60 G C -0.231 174.602 174.900 -0.112 0.000 1.217 60 G CA 0.120 45.161 45.100 -0.098 0.000 0.799 60 G HN -0.682 7.634 8.290 0.042 0.000 0.538 61 E N -2.866 117.269 120.200 -0.107 0.000 3.649 61 E HA -0.529 3.894 4.350 -0.061 -0.110 0.305 61 E C 0.679 177.230 176.600 -0.082 0.000 0.760 61 E CA 1.698 58.053 56.400 -0.075 0.000 1.038 61 E CB -0.656 29.014 29.700 -0.051 0.000 1.531 61 E HN -0.428 7.869 8.360 -0.105 0.000 0.459 62 V N -3.396 116.454 119.914 -0.106 0.000 2.255 62 V HA -0.365 3.713 4.120 -0.070 0.000 0.247 62 V C 1.496 177.544 176.094 -0.076 0.000 1.051 62 V CA 3.379 65.627 62.300 -0.086 0.000 1.018 62 V CB 0.346 32.110 31.823 -0.098 0.000 0.641 62 V HN 0.224 8.144 8.190 -0.133 0.190 0.445 63 I N -10.337 110.175 120.570 -0.097 0.000 4.310 63 I HA 0.101 4.237 4.170 -0.057 0.000 0.328 63 I C -1.343 174.724 176.117 -0.082 0.000 1.406 63 I CA -1.285 59.969 61.300 -0.077 0.000 1.174 63 I CB 0.981 38.940 38.000 -0.069 0.000 1.279 63 I HN -0.491 7.641 8.210 -0.130 0.000 0.471 64 E N 1.768 121.906 120.200 -0.103 0.000 2.324 64 E HA -0.064 4.228 4.350 -0.096 0.000 0.271 64 E C -0.510 176.062 176.600 -0.047 0.000 1.028 64 E CA 0.847 57.202 56.400 -0.076 0.000 0.890 64 E CB 0.281 29.947 29.700 -0.057 0.000 1.004 64 E HN -0.134 8.148 8.360 -0.131 0.000 0.431 65 E N 5.043 125.218 120.200 -0.043 0.000 2.329 65 E HA 0.052 4.388 4.350 -0.024 0.000 0.189 65 E C 0.042 176.631 176.600 -0.019 0.000 0.997 65 E CA 0.507 56.891 56.400 -0.028 0.000 1.062 65 E CB 0.880 30.567 29.700 -0.022 0.000 1.260 65 E HN 0.122 8.450 8.360 -0.054 0.000 0.490 66 K N -0.191 120.194 120.400 -0.025 0.000 2.259 66 K HA 0.263 4.585 4.320 0.003 0.000 0.252 66 K C -1.082 175.508 176.600 -0.015 0.000 0.936 66 K CA -1.079 55.204 56.287 -0.006 0.000 0.810 66 K CB 1.567 34.079 32.500 0.020 0.000 1.143 66 K HN -0.333 7.986 8.250 -0.046 -0.097 0.427 67 E N 3.524 123.730 120.200 0.009 0.000 2.490 67 E HA 0.159 4.506 4.350 -0.006 0.000 0.232 67 E C -1.497 175.133 176.600 0.049 0.000 1.091 67 E CA -1.083 55.325 56.400 0.015 0.000 1.050 67 E CB -0.848 28.862 29.700 0.018 0.000 1.342 67 E HN 0.533 8.905 8.360 0.021 0.000 0.454 68 I N 4.152 124.768 120.570 0.077 0.000 2.318 68 I HA 0.188 4.427 4.170 0.116 0.000 0.285 68 I C -0.744 175.492 176.117 0.199 0.000 1.127 68 I CA -1.136 60.251 61.300 0.146 0.000 1.243 68 I CB -0.153 37.977 38.000 0.217 0.000 1.498 68 I HN -0.346 7.859 8.210 0.053 0.037 0.535 69 T N 10.123 124.761 114.554 0.140 0.000 3.418 69 T HA -0.006 4.514 4.350 0.136 -0.088 0.239 69 T C -1.116 173.692 174.700 0.180 0.000 0.905 69 T CA -1.225 60.961 62.100 0.143 0.000 0.929 69 T CB -1.228 67.692 68.868 0.086 0.000 1.121 69 T HN 0.375 8.681 8.240 0.109 0.000 0.608 70 L N 2.778 124.143 121.223 0.237 0.000 2.281 70 L HA 0.098 4.511 4.340 0.122 0.000 0.285 70 L C -0.940 176.037 176.870 0.178 0.000 1.074 70 L CA -0.136 54.810 54.840 0.177 0.000 0.817 70 L CB 0.543 42.712 42.059 0.182 0.000 1.168 70 L HN -0.155 8.160 8.230 0.320 0.107 0.434 71 Q N 4.052 123.920 119.800 0.113 0.000 2.599 71 Q HA -0.507 3.875 4.340 0.070 0.000 0.464 71 Q C -1.118 174.926 176.000 0.074 0.000 0.526 71 Q CA 2.482 58.327 55.803 0.069 0.000 0.994 71 Q CB 0.052 28.793 28.738 0.004 0.000 2.123 71 Q HN 0.389 8.716 8.270 0.095 0.000 1.069 72 E N -2.385 117.763 120.200 -0.087 0.000 2.450 72 E HA 0.054 4.224 4.350 -0.299 0.000 0.248 72 E C 0.315 176.610 176.600 -0.509 0.000 0.930 72 E CA -0.887 55.289 56.400 -0.374 0.000 0.854 72 E CB 1.692 31.203 29.700 -0.315 0.000 1.355 72 E HN -0.002 8.313 8.360 -0.075 0.000 0.402 73 L N -0.905 119.799 121.223 -0.865 0.000 2.021 73 L HA -0.285 3.710 4.340 -0.575 0.000 0.244 73 L C 0.846 177.555 176.870 -0.268 0.000 1.094 73 L CA 2.619 57.136 54.840 -0.540 0.000 0.842 73 L CB -0.041 41.714 42.059 -0.507 0.000 0.921 73 L HN -0.089 7.309 8.230 -1.387 0.000 0.435 74 I N 0.000 120.439 120.570 -0.218 0.000 0.000 74 I HA 0.000 4.104 4.170 -0.111 0.000 0.000 74 I CA 0.000 61.218 61.300 -0.137 0.000 0.000 74 I CB 0.000 37.938 38.000 -0.103 0.000 0.000 74 I HN 0.000 8.063 8.210 -0.246 0.000 0.000