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 1a56_1_A DATA FIRST_RESID 1 DATA SEQUENCE DADLAKKNNC IACHQVETKV VGPALKDIAA KYADKDDAAT YLAGKIKGGS DATA SEQUENCE SGVWGQIPMP PNVNVSDADA KALADWILTL K 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 D HA 0.000 3.993 4.640 -1.079 0.000 0.175 1 D C 0.000 175.688 176.300 -1.019 0.000 2.045 1 D CA 0.000 53.508 54.000 -0.821 0.000 0.868 1 D CB 0.000 40.580 40.800 -0.368 0.000 0.688 2 A N 0.331 122.819 122.820 -0.554 0.000 1.859 2 A HA -0.414 3.645 4.320 -0.435 0.000 0.218 2 A C 1.319 178.706 177.584 -0.328 0.000 1.209 2 A CA 3.841 55.666 52.037 -0.352 0.000 0.639 2 A CB -0.428 18.541 19.000 -0.052 0.000 0.835 2 A HN 0.179 8.176 8.150 -0.256 0.000 0.450 3 D N -2.080 118.186 120.400 -0.224 0.000 2.228 3 D HA -0.235 4.330 4.640 -0.125 0.000 0.203 3 D C 2.316 178.491 176.300 -0.208 0.000 0.988 3 D CA 2.873 56.773 54.000 -0.166 0.000 0.864 3 D CB -0.296 40.433 40.800 -0.117 0.000 0.928 3 D HN 0.350 8.608 8.370 -0.186 0.000 0.469 4 L N -0.204 120.830 121.223 -0.314 0.000 1.982 4 L HA -0.325 3.898 4.340 -0.194 0.000 0.206 4 L C 1.363 178.060 176.870 -0.287 0.000 1.078 4 L CA 2.697 57.361 54.840 -0.292 0.000 0.749 4 L CB -0.190 41.653 42.059 -0.361 0.000 0.894 4 L HN -0.456 7.365 8.230 -0.397 0.171 0.436 5 A N -1.796 120.749 122.820 -0.458 0.000 1.892 5 A HA -0.429 3.802 4.320 -0.148 0.000 0.218 5 A C 1.831 179.333 177.584 -0.137 0.000 1.188 5 A CA 3.136 55.013 52.037 -0.268 0.000 0.631 5 A CB -0.791 18.007 19.000 -0.336 0.000 0.822 5 A HN -0.081 7.602 8.150 -0.779 0.000 0.447 6 K N -3.315 116.989 120.400 -0.159 0.000 2.057 6 K HA -0.288 4.010 4.320 -0.036 0.000 0.207 6 K C 2.433 178.991 176.600 -0.070 0.000 1.049 6 K CA 2.712 58.952 56.287 -0.078 0.000 0.931 6 K CB -0.164 32.289 32.500 -0.078 0.000 0.714 6 K HN 0.049 8.147 8.250 -0.252 0.000 0.440 7 K N -3.266 117.076 120.400 -0.097 0.000 2.160 7 K HA -0.261 4.024 4.320 -0.059 0.000 0.206 7 K C 1.455 178.023 176.600 -0.053 0.000 1.047 7 K CA 2.456 58.699 56.287 -0.073 0.000 0.930 7 K CB -0.146 32.302 32.500 -0.087 0.000 0.720 7 K HN -0.047 7.896 8.250 -0.139 0.224 0.450 8 N N -3.601 115.067 118.700 -0.054 0.000 2.400 8 N HA 0.023 4.749 4.740 -0.024 0.000 0.228 8 N C 0.583 176.088 175.510 -0.010 0.000 1.023 8 N CA 1.821 54.854 53.050 -0.028 0.000 1.150 8 N CB 1.769 40.242 38.487 -0.023 0.000 1.452 8 N HN -0.054 8.131 8.380 -0.076 0.149 0.605 9 N N -4.697 114.008 118.700 0.008 0.000 2.056 9 N HA 0.099 4.848 4.740 0.015 0.000 0.291 9 N C 0.636 176.192 175.510 0.076 0.000 1.096 9 N CA 1.522 54.589 53.050 0.029 0.000 0.725 9 N CB 0.266 38.771 38.487 0.030 0.000 1.802 9 N HN -0.019 8.366 8.380 0.008 0.000 0.682 10 C N 0.946 120.310 119.300 0.107 0.000 2.349 10 C HA -0.371 4.271 4.460 0.303 0.000 0.274 10 C C 1.399 176.536 174.990 0.245 0.000 1.178 10 C CA 4.323 63.468 59.018 0.211 0.000 1.769 10 C CB -1.348 26.503 27.740 0.185 0.000 2.047 10 C HN 0.258 8.533 8.230 0.074 0.000 0.448 11 I N -1.874 118.791 120.570 0.158 0.000 2.493 11 I HA -0.234 4.295 4.170 0.214 -0.231 0.254 11 I C 1.851 178.014 176.117 0.076 0.000 1.160 11 I CA 2.033 63.417 61.300 0.141 0.000 1.445 11 I CB -0.775 37.266 38.000 0.068 0.000 1.086 11 I HN -0.151 8.007 8.210 0.096 0.110 0.433 12 A N -0.113 122.735 122.820 0.046 0.000 1.903 12 A HA -0.317 4.004 4.320 0.001 0.000 0.219 12 A C 0.868 178.439 177.584 -0.021 0.000 1.191 12 A CA 2.589 54.631 52.037 0.008 0.000 0.638 12 A CB -0.127 18.874 19.000 0.003 0.000 0.823 12 A HN -0.760 7.258 8.150 0.052 0.163 0.451 13 C N -5.749 113.519 119.300 -0.053 0.000 3.255 13 C HA 0.152 4.529 4.460 -0.138 0.000 0.282 13 C C -1.728 173.059 174.990 -0.339 0.000 1.441 13 C CA -0.825 58.074 59.018 -0.198 0.000 1.785 13 C CB 0.132 27.701 27.740 -0.285 0.000 2.583 13 C HN -0.599 7.636 8.230 0.003 -0.004 0.615 14 H N 0.078 119.144 119.070 -0.007 0.000 2.953 14 H HA 0.473 4.999 4.556 -0.049 0.000 0.290 14 H C -1.122 174.228 175.328 0.035 0.000 1.113 14 H CA -0.824 55.218 56.048 -0.010 0.000 1.454 14 H CB 0.546 30.305 29.762 -0.003 0.000 1.525 14 H HN -0.071 8.118 8.280 0.098 0.149 0.505 15 Q N 4.579 124.449 119.800 0.117 0.000 2.335 15 Q HA 0.069 4.483 4.340 0.123 0.000 0.180 15 Q C 0.168 176.235 176.000 0.112 0.000 1.101 15 Q CA -0.115 55.751 55.803 0.105 0.000 1.165 15 Q CB 1.778 30.550 28.738 0.056 0.000 1.220 15 Q HN -0.370 7.939 8.270 0.065 0.000 0.626 16 V N -2.453 117.518 119.914 0.095 0.000 2.575 16 V HA -0.202 3.952 4.120 0.055 0.000 0.242 16 V C 1.509 177.620 176.094 0.030 0.000 1.045 16 V CA 3.382 65.722 62.300 0.067 0.000 1.065 16 V CB 0.184 32.058 31.823 0.084 0.000 0.717 16 V HN 0.454 8.697 8.190 0.088 0.000 0.467 17 E N -4.292 115.928 120.200 0.032 0.000 2.414 17 E HA 0.046 4.405 4.350 0.015 0.000 0.208 17 E C -0.599 176.014 176.600 0.022 0.000 0.820 17 E CA 0.369 56.781 56.400 0.021 0.000 1.143 17 E CB 0.916 30.627 29.700 0.019 0.000 1.150 17 E HN -0.037 8.347 8.360 0.041 0.000 0.540 18 T N -1.199 113.369 114.554 0.024 0.000 2.943 18 T HA 0.135 4.495 4.350 0.016 0.000 0.284 18 T C -1.525 173.182 174.700 0.012 0.000 1.015 18 T CA -1.339 60.771 62.100 0.017 0.000 1.042 18 T CB 1.307 70.184 68.868 0.015 0.000 1.055 18 T HN -0.528 7.730 8.240 0.029 0.000 0.500 19 K N 1.738 122.137 120.400 -0.002 0.000 2.395 19 K HA 0.162 4.466 4.320 -0.027 0.000 0.247 19 K C -2.165 174.409 176.600 -0.043 0.000 0.973 19 K CA -1.330 54.940 56.287 -0.029 0.000 0.828 19 K CB 2.057 34.531 32.500 -0.042 0.000 1.272 19 K HN -0.138 8.113 8.250 0.001 0.000 0.439 20 V N -2.204 117.663 119.914 -0.079 0.000 3.001 20 V HA 0.265 4.359 4.120 -0.044 0.000 0.228 20 V C 0.628 176.670 176.094 -0.087 0.000 1.204 20 V CA 0.693 62.952 62.300 -0.068 0.000 1.247 20 V CB 0.369 32.153 31.823 -0.065 0.000 1.093 20 V HN 0.320 8.438 8.190 -0.120 0.000 0.504 21 V N 0.504 120.333 119.914 -0.141 0.000 2.391 21 V HA 0.096 4.164 4.120 -0.086 0.000 0.237 21 V C 1.051 177.052 176.094 -0.155 0.000 1.046 21 V CA 0.709 62.928 62.300 -0.135 0.000 1.053 21 V CB 0.148 31.877 31.823 -0.158 0.000 0.704 21 V HN -0.428 7.650 8.190 -0.187 0.000 0.475 22 G N -1.116 107.518 108.800 -0.277 0.000 2.849 22 G HA2 0.396 4.268 3.960 -0.147 0.000 0.174 22 G HA3 0.396 4.160 3.960 -0.328 0.000 0.174 22 G C -2.880 171.873 174.900 -0.245 0.000 1.370 22 G CA -1.511 43.433 45.100 -0.260 0.000 1.040 22 G HN -0.695 7.345 8.290 -0.416 0.000 0.582 23 P HA 0.131 4.455 4.420 -0.159 0.000 0.276 23 P C -1.336 175.904 177.300 -0.101 0.000 1.244 23 P CA -0.652 62.243 63.100 -0.342 0.000 0.801 23 P CB 1.108 32.114 31.700 -1.157 0.000 1.006 24 A N -0.141 122.651 122.820 -0.047 0.000 2.262 24 A HA -0.038 4.329 4.320 0.078 0.000 0.273 24 A C 1.363 178.952 177.584 0.008 0.000 1.202 24 A CA 0.055 52.111 52.037 0.032 0.000 0.811 24 A CB 1.182 20.193 19.000 0.019 0.000 1.159 24 A HN -0.460 7.695 8.150 -0.046 -0.032 0.505 25 L N -1.371 119.853 121.223 0.001 0.000 2.071 25 L HA -0.200 4.044 4.340 -0.160 0.000 0.201 25 L C 2.135 178.945 176.870 -0.101 0.000 1.076 25 L CA 3.314 58.096 54.840 -0.096 0.000 0.755 25 L CB -0.015 41.977 42.059 -0.112 0.000 0.915 25 L HN 0.254 8.506 8.230 0.035 0.000 0.445 26 K N -0.818 119.534 120.400 -0.079 0.000 2.173 26 K HA -0.464 3.792 4.320 -0.107 0.000 0.207 26 K C 1.554 178.137 176.600 -0.028 0.000 1.046 26 K CA 3.524 59.770 56.287 -0.069 0.000 0.929 26 K CB -0.768 31.707 32.500 -0.042 0.000 0.720 26 K HN -0.478 7.737 8.250 -0.059 0.000 0.453 27 D N -0.522 119.881 120.400 0.006 0.000 2.154 27 D HA -0.181 4.495 4.640 0.060 0.000 0.211 27 D C 2.063 178.456 176.300 0.156 0.000 0.977 27 D CA 2.554 56.602 54.000 0.081 0.000 0.869 27 D CB -0.537 40.344 40.800 0.135 0.000 1.022 27 D HN -0.354 7.983 8.370 -0.005 0.030 0.461 28 I N 0.562 121.203 120.570 0.118 0.000 2.181 28 I HA -0.651 3.949 4.170 0.716 0.000 0.247 28 I C 1.881 178.114 176.117 0.194 0.000 1.081 28 I CA 3.793 65.238 61.300 0.240 0.000 1.340 28 I CB -0.323 37.634 38.000 -0.073 0.000 1.036 28 I HN -0.735 7.461 8.210 -0.023 0.000 0.417 29 A N -1.402 121.442 122.820 0.040 0.000 1.841 29 A HA -0.294 4.043 4.320 0.029 0.000 0.214 29 A C 1.974 179.558 177.584 -0.001 0.000 1.195 29 A CA 3.042 55.079 52.037 0.001 0.000 0.611 29 A CB -0.821 18.127 19.000 -0.087 0.000 0.835 29 A HN 0.238 8.375 8.150 -0.017 0.003 0.443 30 A N -3.956 118.852 122.820 -0.020 0.000 2.216 30 A HA -0.171 4.303 4.320 -0.054 -0.187 0.214 30 A C 1.083 178.609 177.584 -0.096 0.000 1.160 30 A CA 1.891 53.899 52.037 -0.048 0.000 0.725 30 A CB -0.708 18.267 19.000 -0.041 0.000 0.784 30 A HN -0.461 7.677 8.150 -0.020 0.000 0.472 31 K N -3.148 117.197 120.400 -0.092 0.000 2.067 31 K HA -0.130 3.945 4.320 -0.408 0.000 0.203 31 K C 1.146 177.312 176.600 -0.724 0.000 1.048 31 K CA 2.443 58.495 56.287 -0.391 0.000 0.954 31 K CB 0.962 33.347 32.500 -0.191 0.000 0.737 31 K HN 0.071 8.137 8.250 0.021 0.196 0.444 32 Y N -6.816 113.501 120.300 0.028 0.000 2.476 32 Y HA 0.064 4.566 4.550 -0.080 0.000 0.274 32 Y C -0.532 175.345 175.900 -0.039 0.000 1.120 32 Y CA 0.317 58.394 58.100 -0.038 0.000 1.214 32 Y CB 1.895 40.334 38.460 -0.034 0.000 1.285 32 Y HN -0.364 7.958 8.280 0.070 0.000 0.520 33 A N -1.366 121.529 122.820 0.125 0.000 2.840 33 A HA 0.026 4.382 4.320 0.060 0.000 0.269 33 A C -1.451 176.136 177.584 0.005 0.000 1.439 33 A CA 0.179 52.250 52.037 0.057 0.000 1.083 33 A CB -1.513 17.513 19.000 0.044 0.000 1.019 33 A HN -0.269 7.898 8.150 0.144 0.069 0.607 34 D N -2.506 117.888 120.400 -0.010 0.000 2.500 34 D HA 0.127 4.748 4.640 -0.031 0.000 0.217 34 D C -0.133 176.149 176.300 -0.029 0.000 1.159 34 D CA 0.003 53.984 54.000 -0.031 0.000 0.828 34 D CB 1.182 41.952 40.800 -0.051 0.000 1.039 34 D HN -0.448 7.804 8.370 -0.003 0.116 0.512 35 K N -0.145 120.242 120.400 -0.021 0.000 3.784 35 K HA 0.185 4.490 4.320 -0.024 0.000 0.226 35 K C 0.227 176.819 176.600 -0.013 0.000 1.180 35 K CA -0.118 56.155 56.287 -0.022 0.000 1.557 35 K CB 0.252 32.734 32.500 -0.029 0.000 2.225 35 K HN -0.679 7.564 8.250 -0.012 0.000 0.479 36 D N -0.291 120.102 120.400 -0.011 0.000 2.311 36 D HA 0.044 4.685 4.640 0.002 0.000 0.278 36 D C 0.264 176.573 176.300 0.015 0.000 1.189 36 D CA -0.134 53.867 54.000 0.001 0.000 1.117 36 D CB 1.065 41.867 40.800 0.003 0.000 1.168 36 D HN -0.041 8.317 8.370 -0.020 0.000 0.509 37 D N -0.762 119.656 120.400 0.032 0.000 2.519 37 D HA -0.086 4.578 4.640 0.040 0.000 0.238 37 D C 0.678 177.026 176.300 0.081 0.000 1.192 37 D CA 0.032 54.062 54.000 0.051 0.000 0.835 37 D CB -1.135 39.700 40.800 0.059 0.000 0.975 37 D HN 0.237 8.626 8.370 0.033 0.000 0.490 38 A N -0.442 122.411 122.820 0.055 0.000 2.093 38 A HA -0.335 4.032 4.320 0.078 0.000 0.222 38 A C 1.079 178.741 177.584 0.130 0.000 1.162 38 A CA 2.473 54.553 52.037 0.072 0.000 0.655 38 A CB -0.887 18.129 19.000 0.027 0.000 0.805 38 A HN 0.370 8.416 8.150 0.027 0.120 0.461 39 A N -1.674 121.199 122.820 0.088 0.000 1.859 39 A HA -0.395 3.969 4.320 0.073 0.000 0.217 39 A C 1.928 179.570 177.584 0.097 0.000 1.198 39 A CA 3.023 55.106 52.037 0.077 0.000 0.629 39 A CB -0.851 18.177 19.000 0.046 0.000 0.830 39 A HN 0.357 8.496 8.150 0.065 0.049 0.446 40 T N 0.095 114.707 114.554 0.096 0.000 2.737 40 T HA -0.362 4.024 4.350 0.060 0.000 0.265 40 T C 1.619 176.385 174.700 0.110 0.000 1.038 40 T CA 3.409 65.558 62.100 0.082 0.000 1.144 40 T CB -0.394 68.513 68.868 0.064 0.000 0.866 40 T HN -0.524 7.769 8.240 0.088 0.000 0.434 41 Y N 2.988 123.295 120.300 0.011 0.000 1.993 41 Y HA -0.491 4.058 4.550 -0.001 0.000 0.267 41 Y C 2.192 178.091 175.900 -0.002 0.000 1.155 41 Y CA 3.435 61.536 58.100 0.002 0.000 1.105 41 Y CB -0.171 38.291 38.460 0.003 0.000 0.960 41 Y HN -0.476 7.950 8.280 0.245 0.000 0.486 42 L N -1.682 119.853 121.223 0.521 0.000 2.081 42 L HA -0.539 4.058 4.340 0.428 0.000 0.212 42 L C 1.857 178.810 176.870 0.138 0.000 1.080 42 L CA 3.000 58.042 54.840 0.337 0.000 0.754 42 L CB -0.695 41.507 42.059 0.237 0.000 0.893 42 L HN 0.506 8.903 8.230 0.479 0.121 0.433 43 A N -1.683 121.198 122.820 0.101 0.000 2.032 43 A HA -0.369 3.980 4.320 0.048 0.000 0.221 43 A C 1.833 179.421 177.584 0.006 0.000 1.165 43 A CA 2.973 55.038 52.037 0.047 0.000 0.645 43 A CB -1.136 17.889 19.000 0.040 0.000 0.807 43 A HN 0.236 8.255 8.150 0.131 0.210 0.453 44 G N -2.694 106.080 108.800 -0.043 0.000 2.403 44 G HA2 -0.284 3.629 3.960 -0.079 0.000 0.216 44 G HA3 -0.284 3.561 3.960 -0.213 -0.013 0.216 44 G C 1.411 176.262 174.900 -0.082 0.000 1.154 44 G CA 1.583 46.616 45.100 -0.112 0.000 0.784 44 G HN 0.575 8.646 8.290 -0.034 0.199 0.538 45 K N 1.964 122.336 120.400 -0.047 0.000 2.097 45 K HA -0.309 4.002 4.320 -0.014 0.000 0.205 45 K C 2.331 178.955 176.600 0.039 0.000 1.050 45 K CA 3.051 59.347 56.287 0.015 0.000 0.938 45 K CB -0.061 32.495 32.500 0.093 0.000 0.718 45 K HN -0.690 7.424 8.250 -0.028 0.119 0.442 46 I N -0.256 120.341 120.570 0.044 0.000 2.099 46 I HA -0.539 3.665 4.170 0.057 0.000 0.239 46 I C 2.512 178.647 176.117 0.030 0.000 1.066 46 I CA 4.296 65.621 61.300 0.043 0.000 1.324 46 I CB -0.255 37.766 38.000 0.035 0.000 1.037 46 I HN 0.687 8.719 8.210 0.046 0.206 0.401 47 K N -0.418 119.991 120.400 0.014 0.000 2.152 47 K HA -0.323 4.005 4.320 0.014 0.000 0.206 47 K C 2.422 179.025 176.600 0.005 0.000 1.048 47 K CA 3.063 59.354 56.287 0.007 0.000 0.933 47 K CB -0.226 32.272 32.500 -0.004 0.000 0.721 47 K HN -0.305 7.951 8.250 0.009 0.000 0.447 48 G N -4.486 104.314 108.800 -0.001 0.000 2.572 48 G HA2 -0.002 3.955 3.960 -0.005 0.000 0.216 48 G HA3 -0.002 3.950 3.960 -0.012 0.000 0.216 48 G C -0.240 174.672 174.900 0.020 0.000 1.133 48 G CA -0.452 44.647 45.100 -0.001 0.000 0.791 48 G HN -0.352 7.822 8.290 -0.005 0.113 0.538 49 G N 0.226 109.047 108.800 0.035 0.000 2.860 49 G HA2 -0.323 3.712 3.960 0.060 0.000 0.553 49 G HA3 -0.323 3.663 3.960 0.043 0.000 0.553 49 G C -1.730 173.214 174.900 0.073 0.000 1.439 49 G CA -0.448 44.684 45.100 0.052 0.000 0.879 49 G HN -0.421 7.698 8.290 0.034 0.191 0.545 50 S N -0.670 115.086 115.700 0.093 0.000 2.570 50 S HA 0.300 4.839 4.470 0.115 0.000 0.286 50 S C -0.852 173.815 174.600 0.110 0.000 1.099 50 S CA -1.422 56.856 58.200 0.131 0.000 0.913 50 S CB 1.557 64.896 63.200 0.232 0.000 1.085 50 S HN 0.018 8.378 8.310 0.083 0.000 0.480 51 S N 4.234 119.997 115.700 0.106 0.000 3.056 51 S HA 0.199 4.715 4.470 0.077 0.000 0.255 51 S C -0.577 174.079 174.600 0.093 0.000 1.079 51 S CA 0.870 59.119 58.200 0.082 0.000 0.810 51 S CB 0.965 64.198 63.200 0.054 0.000 0.810 51 S HN 0.495 8.869 8.310 0.108 0.000 0.477 52 G N -0.292 108.562 108.800 0.089 0.000 4.424 52 G HA2 0.308 4.324 3.960 0.094 0.000 0.287 52 G HA3 0.308 4.300 3.960 0.053 0.000 0.287 52 G C -0.197 174.745 174.900 0.070 0.000 1.023 52 G CA 0.083 45.230 45.100 0.079 0.000 0.790 52 G HN 0.036 8.375 8.290 0.081 0.000 0.468 53 V N -2.262 117.717 119.914 0.108 0.000 2.951 53 V HA 0.005 4.091 4.120 -0.057 0.000 0.255 53 V C 0.278 176.289 176.094 -0.138 0.000 1.088 53 V CA 1.022 63.321 62.300 -0.002 0.000 1.109 53 V CB 0.475 32.327 31.823 0.048 0.000 0.724 53 V HN -0.374 7.918 8.190 0.171 0.000 0.471 54 W N -2.343 119.002 121.300 0.075 0.000 3.705 54 W HA 0.007 4.726 4.660 0.097 0.000 0.224 54 W C 0.444 176.996 176.519 0.055 0.000 0.882 54 W CA 0.661 58.055 57.345 0.082 0.000 2.321 54 W CB 1.152 30.668 29.460 0.092 0.000 1.107 54 W HN -0.236 8.143 8.180 0.375 0.026 0.692 55 G N -3.423 105.558 108.800 0.302 0.000 2.935 55 G HA2 -0.175 3.861 3.960 0.126 0.000 0.213 55 G HA3 -0.175 3.876 3.960 0.152 0.000 0.213 55 G C -0.006 174.975 174.900 0.135 0.000 0.984 55 G CA -0.561 44.640 45.100 0.168 0.000 0.790 55 G HN -0.040 8.460 8.290 0.351 0.000 0.538 56 Q N -0.355 119.537 119.800 0.153 0.000 2.286 56 Q HA 0.102 4.478 4.340 0.061 0.000 0.169 56 Q C 0.035 176.069 176.000 0.057 0.000 1.082 56 Q CA -0.561 55.288 55.803 0.076 0.000 1.101 56 Q CB 0.688 29.447 28.738 0.035 0.000 1.877 56 Q HN -0.440 7.969 8.270 0.232 0.000 0.561 57 I N 0.560 121.143 120.570 0.021 0.000 2.720 57 I HA -0.012 4.174 4.170 0.027 0.000 0.287 57 I C -1.746 174.386 176.117 0.025 0.000 1.090 57 I CA -1.204 60.107 61.300 0.017 0.000 1.384 57 I CB 0.196 38.194 38.000 -0.004 0.000 1.420 57 I HN -0.060 8.149 8.210 -0.002 0.000 0.575 58 P HA -0.053 4.550 4.420 0.061 -0.146 0.271 58 P C -1.539 175.777 177.300 0.027 0.000 1.226 58 P CA -0.403 62.722 63.100 0.041 0.000 0.765 58 P CB 0.485 32.207 31.700 0.038 0.000 0.835 59 M N 5.961 125.582 119.600 0.035 0.000 2.249 59 M HA 0.342 4.827 4.480 0.009 0.000 0.351 59 M C -1.480 174.840 176.300 0.033 0.000 1.180 59 M CA -2.210 53.107 55.300 0.028 0.000 1.127 59 M CB 1.064 33.693 32.600 0.048 0.000 1.546 59 M HN 0.005 8.327 8.290 0.053 0.000 0.461 60 P HA 0.378 4.811 4.420 0.021 0.000 0.277 60 P C -2.201 175.116 177.300 0.028 0.000 1.276 60 P CA -1.795 61.319 63.100 0.022 0.000 0.788 60 P CB -0.834 30.875 31.700 0.015 0.000 1.114 61 P HA -0.005 4.429 4.420 0.023 0.000 0.268 61 P C -1.716 175.598 177.300 0.022 0.000 1.485 61 P CA -0.290 62.822 63.100 0.020 0.000 1.102 61 P CB -0.932 30.776 31.700 0.013 0.000 1.501 62 N N 4.238 122.956 118.700 0.030 0.000 2.576 62 N HA 0.129 4.884 4.740 0.024 0.000 0.269 62 N C -0.537 174.993 175.510 0.034 0.000 1.058 62 N CA -2.236 50.833 53.050 0.031 0.000 0.860 62 N CB 0.579 39.090 38.487 0.041 0.000 1.249 62 N HN -0.468 7.933 8.380 0.035 0.000 0.525 63 V N 2.909 122.839 119.914 0.026 0.000 2.221 63 V HA -0.346 3.789 4.120 0.025 0.000 0.240 63 V C 0.201 176.315 176.094 0.034 0.000 1.041 63 V CA 1.804 64.119 62.300 0.026 0.000 0.991 63 V CB 0.218 32.052 31.823 0.019 0.000 0.634 63 V HN 0.306 8.509 8.190 0.021 0.000 0.450 64 N N -6.251 112.469 118.700 0.033 0.000 2.500 64 N HA 0.019 4.790 4.740 0.052 0.000 0.292 64 N C -1.121 174.408 175.510 0.031 0.000 0.775 64 N CA 0.983 54.059 53.050 0.043 0.000 1.052 64 N CB 1.702 40.218 38.487 0.050 0.000 1.737 64 N HN -0.414 7.983 8.380 0.027 0.000 1.182 65 V N -4.024 115.903 119.914 0.022 0.000 6.027 65 V HA 0.124 4.250 4.120 0.009 0.000 0.091 65 V C -1.412 174.688 176.094 0.008 0.000 1.024 65 V CA 0.401 62.708 62.300 0.011 0.000 0.923 65 V CB 1.934 33.760 31.823 0.004 0.000 1.378 65 V HN -0.321 7.883 8.190 0.023 0.000 0.676 66 S N -0.364 115.341 115.700 0.008 0.000 4.228 66 S HA 0.218 4.691 4.470 0.006 0.000 0.207 66 S C -0.475 174.130 174.600 0.009 0.000 1.152 66 S CA -0.148 58.055 58.200 0.006 0.000 1.645 66 S CB 1.103 64.304 63.200 0.002 0.000 1.307 66 S HN -0.349 8.065 8.310 0.010 -0.098 0.761 67 D N 2.243 122.647 120.400 0.007 0.000 2.458 67 D HA 0.108 4.754 4.640 0.010 0.000 0.252 67 D C 1.260 177.567 176.300 0.012 0.000 1.221 67 D CA 2.120 56.126 54.000 0.009 0.000 0.985 67 D CB 0.019 40.823 40.800 0.006 0.000 1.050 67 D HN 0.135 8.508 8.370 0.005 0.000 0.411 68 A N 0.088 122.915 122.820 0.010 0.000 1.872 68 A HA -0.151 4.179 4.320 0.017 0.000 0.214 68 A C 1.728 179.321 177.584 0.015 0.000 1.187 68 A CA 3.048 55.093 52.037 0.013 0.000 0.614 68 A CB -0.728 18.278 19.000 0.010 0.000 0.826 68 A HN 0.134 8.288 8.150 0.008 0.000 0.442 69 D N -0.427 119.978 120.400 0.008 0.000 2.133 69 D HA -0.251 4.389 4.640 0.001 0.000 0.192 69 D C 2.311 178.621 176.300 0.016 0.000 1.001 69 D CA 3.118 57.121 54.000 0.004 0.000 0.844 69 D CB -0.471 40.326 40.800 -0.005 0.000 0.944 69 D HN 0.366 8.739 8.370 0.005 0.000 0.447 70 A N -0.588 122.243 122.820 0.020 0.000 1.858 70 A HA -0.335 4.006 4.320 0.036 0.000 0.216 70 A C 1.739 179.351 177.584 0.047 0.000 1.190 70 A CA 3.386 55.442 52.037 0.032 0.000 0.617 70 A CB -0.484 18.532 19.000 0.027 0.000 0.827 70 A HN 0.090 8.251 8.150 0.015 -0.002 0.443 71 K N -1.001 119.422 120.400 0.039 0.000 2.113 71 K HA -0.412 3.936 4.320 0.047 0.000 0.208 71 K C 2.047 178.684 176.600 0.062 0.000 1.047 71 K CA 3.383 59.697 56.287 0.045 0.000 0.928 71 K CB -0.077 32.444 32.500 0.034 0.000 0.716 71 K HN -0.430 7.838 8.250 0.030 0.000 0.446 72 A N -1.039 121.815 122.820 0.058 0.000 1.902 72 A HA -0.275 4.091 4.320 0.077 0.000 0.217 72 A C 1.909 179.572 177.584 0.132 0.000 1.181 72 A CA 3.163 55.245 52.037 0.075 0.000 0.623 72 A CB -0.602 18.425 19.000 0.045 0.000 0.818 72 A HN 0.380 8.362 8.150 0.043 0.194 0.443 73 L N -1.187 120.111 121.223 0.126 0.000 1.976 73 L HA -0.498 4.013 4.340 0.286 0.000 0.209 73 L C 2.098 179.137 176.870 0.282 0.000 1.071 73 L CA 2.922 57.899 54.840 0.228 0.000 0.746 73 L CB -0.356 41.794 42.059 0.152 0.000 0.890 73 L HN -0.196 7.994 8.230 0.081 0.088 0.432 74 A N -1.776 121.140 122.820 0.160 0.000 1.903 74 A HA -0.555 3.820 4.320 0.092 0.000 0.219 74 A C 1.734 179.371 177.584 0.090 0.000 1.191 74 A CA 3.491 55.591 52.037 0.104 0.000 0.638 74 A CB -1.188 17.854 19.000 0.070 0.000 0.823 74 A HN -0.052 8.240 8.150 0.123 -0.068 0.451 75 D N -1.297 119.166 120.400 0.106 0.000 2.104 75 D HA -0.247 4.422 4.640 0.048 0.000 0.194 75 D C 1.692 178.056 176.300 0.107 0.000 0.994 75 D CA 3.427 57.478 54.000 0.085 0.000 0.830 75 D CB -0.026 40.828 40.800 0.090 0.000 0.959 75 D HN -0.429 8.009 8.370 0.111 -0.002 0.452 76 W N 0.907 122.208 121.300 0.002 0.000 2.331 76 W HA -0.384 4.277 4.660 0.001 0.000 0.291 76 W C 1.905 178.423 176.519 -0.002 0.000 1.214 76 W CA 3.721 61.066 57.345 -0.000 0.000 1.228 76 W CB -0.375 29.084 29.460 -0.002 0.000 1.135 76 W HN 0.289 8.472 8.180 0.323 0.191 0.537 77 I N -0.857 119.545 120.570 -0.279 0.000 2.162 77 I HA -0.645 2.954 4.170 -0.952 0.000 0.238 77 I C 1.586 177.515 176.117 -0.315 0.000 1.076 77 I CA 3.993 64.991 61.300 -0.504 0.000 1.353 77 I CB -0.530 37.321 38.000 -0.250 0.000 1.063 77 I HN -0.191 7.881 8.210 0.021 0.151 0.408 78 L N -1.762 119.371 121.223 -0.150 0.000 2.137 78 L HA -0.371 3.916 4.340 -0.090 0.000 0.213 78 L C 2.016 178.819 176.870 -0.113 0.000 1.085 78 L CA 3.133 57.915 54.840 -0.096 0.000 0.760 78 L CB -0.159 41.878 42.059 -0.037 0.000 0.893 78 L HN -0.265 7.908 8.230 -0.094 0.000 0.434 79 T N -1.995 112.477 114.554 -0.137 0.000 3.009 79 T HA -0.087 4.222 4.350 -0.069 0.000 0.258 79 T C 1.160 175.742 174.700 -0.196 0.000 1.063 79 T CA 2.386 64.420 62.100 -0.109 0.000 1.139 79 T CB 0.046 68.897 68.868 -0.029 0.000 0.890 79 T HN -0.205 7.823 8.240 -0.146 0.125 0.471 80 L N 0.076 121.053 121.223 -0.409 0.000 2.089 80 L HA -0.352 3.737 4.340 -0.419 0.000 0.213 80 L C 0.982 177.707 176.870 -0.242 0.000 1.079 80 L CA 2.132 56.687 54.840 -0.476 0.000 0.758 80 L CB 0.169 41.752 42.059 -0.793 0.000 0.891 80 L HN 0.055 7.738 8.230 -0.509 0.241 0.433 81 K N 0.000 120.282 120.400 -0.196 0.000 0.000 81 K HA 0.000 4.252 4.320 -0.114 0.000 0.000 81 K CA 0.000 56.217 56.287 -0.118 0.000 0.000 81 K CB 0.000 32.446 32.500 -0.090 0.000 0.000 81 K HN 0.000 8.107 8.250 -0.220 0.011 0.000