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 2dyd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPIGAL ASALANSPPE TQRMMLGENL YPLVDQLEHD QAAKVTGMLL DATA SEQUENCE EMDQTEVLHL LESPDALKAK VAEAMEVLRS AQQHT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 P HA 0.093 4.514 4.420 0.002 0.000 0.275 2 P C -1.034 176.267 177.300 0.002 0.000 1.227 2 P CA -0.061 63.041 63.100 0.002 0.000 0.781 2 P CB 0.679 32.380 31.700 0.002 0.000 0.906 3 L N 1.729 122.954 121.223 0.003 0.000 2.262 3 L HA 0.119 4.461 4.340 0.002 0.000 0.197 3 L C 1.518 178.390 176.870 0.003 0.000 1.073 3 L CA 0.667 55.508 54.840 0.003 0.000 0.800 3 L CB 0.171 42.232 42.059 0.003 0.000 0.987 3 L HN 0.389 8.620 8.230 0.003 0.000 0.470 4 G N -0.734 108.068 108.800 0.003 0.000 2.529 4 G HA2 0.077 4.039 3.960 0.003 0.000 0.220 4 G HA3 0.077 4.039 3.960 0.003 0.000 0.220 4 G C -0.286 174.616 174.900 0.003 0.000 1.976 4 G CA -0.251 44.851 45.100 0.003 0.000 0.789 4 G HN -0.302 7.990 8.290 0.003 0.000 0.695 5 S N 2.077 117.779 115.700 0.003 0.000 2.584 5 S HA 0.342 4.814 4.470 0.003 0.000 0.273 5 S C -1.098 173.503 174.600 0.002 0.000 1.311 5 S CA -1.411 56.791 58.200 0.003 0.000 1.034 5 S CB 1.100 64.302 63.200 0.003 0.000 0.939 5 S HN -0.125 8.187 8.310 0.003 0.000 0.513 6 P HA -0.113 4.308 4.420 0.002 0.000 0.212 6 P C -0.342 176.959 177.300 0.002 0.000 1.178 6 P CA 1.551 64.652 63.100 0.002 0.000 0.915 6 P CB -0.006 31.695 31.700 0.002 0.000 0.788 7 I N -8.727 111.844 120.570 0.002 0.000 3.138 7 I HA -0.142 4.029 4.170 0.002 0.000 0.288 7 I C 1.238 177.356 176.117 0.003 0.000 1.148 7 I CA 0.194 61.495 61.300 0.002 0.000 1.315 7 I CB -0.100 37.902 38.000 0.002 0.000 1.426 7 I HN -0.463 7.748 8.210 0.002 0.000 0.615 8 G N 2.383 111.184 108.800 0.003 0.000 4.825 8 G HA2 -0.502 3.538 3.960 0.003 0.000 0.224 8 G HA3 -0.502 3.460 3.960 0.004 0.000 0.224 8 G C 0.516 175.418 174.900 0.003 0.000 1.356 8 G CA 1.556 46.658 45.100 0.003 0.000 0.966 8 G HN 0.261 8.553 8.290 0.002 0.000 0.690 9 A N 2.550 125.372 122.820 0.003 0.000 1.940 9 A HA -0.152 4.170 4.320 0.004 0.000 0.219 9 A C 0.880 178.466 177.584 0.003 0.000 1.176 9 A CA 2.281 54.320 52.037 0.003 0.000 0.631 9 A CB -0.416 18.586 19.000 0.003 0.000 0.814 9 A HN 0.136 8.227 8.150 0.003 0.061 0.446 10 L N -2.380 118.844 121.223 0.002 0.000 2.056 10 L HA -0.230 4.111 4.340 0.002 0.000 0.207 10 L C -0.955 175.916 176.870 0.002 0.000 1.078 10 L CA 1.837 56.678 54.840 0.002 0.000 0.749 10 L CB 0.576 42.636 42.059 0.002 0.000 0.901 10 L HN -0.833 7.386 8.230 0.002 0.013 0.433 11 A N -5.430 117.391 122.820 0.002 0.000 2.359 11 A HA 0.264 4.585 4.320 0.002 0.000 0.303 11 A C -0.331 177.255 177.584 0.002 0.000 1.066 11 A CA -1.177 50.861 52.037 0.002 0.000 0.730 11 A CB 1.629 20.630 19.000 0.002 0.000 1.211 11 A HN -0.540 7.611 8.150 0.002 0.000 0.439 12 S N 4.916 120.618 115.700 0.003 0.000 2.402 12 S HA -0.348 4.124 4.470 0.004 0.000 0.229 12 S C 1.762 176.364 174.600 0.003 0.000 1.021 12 S CA 2.582 60.784 58.200 0.003 0.000 0.974 12 S CB 0.134 63.336 63.200 0.003 0.000 0.800 12 S HN 0.591 8.903 8.310 0.003 0.000 0.484 13 A N 0.458 123.279 122.820 0.002 0.000 1.972 13 A HA -0.129 4.192 4.320 0.001 0.000 0.219 13 A C 0.836 178.421 177.584 0.002 0.000 1.169 13 A CA 2.360 54.398 52.037 0.002 0.000 0.635 13 A CB -0.876 18.125 19.000 0.001 0.000 0.810 13 A HN 0.033 8.167 8.150 0.002 0.017 0.446 14 L N -3.313 117.911 121.223 0.002 0.000 2.079 14 L HA -0.337 4.003 4.340 0.001 0.000 0.210 14 L C 0.848 177.719 176.870 0.002 0.000 1.081 14 L CA 2.194 57.035 54.840 0.002 0.000 0.752 14 L CB -0.043 42.017 42.059 0.002 0.000 0.896 14 L HN -0.729 7.371 8.230 0.002 0.131 0.433 15 A N -4.668 118.154 122.820 0.003 0.000 2.014 15 A HA -0.204 4.119 4.320 0.004 0.000 0.218 15 A C 0.834 178.421 177.584 0.004 0.000 1.163 15 A CA 1.091 53.131 52.037 0.004 0.000 0.652 15 A CB 0.305 19.308 19.000 0.005 0.000 0.808 15 A HN -0.682 7.366 8.150 0.003 0.104 0.449 16 N N -0.087 118.615 118.700 0.003 0.000 3.027 16 N HA -0.152 4.590 4.740 0.004 0.000 0.309 16 N C -0.945 174.566 175.510 0.002 0.000 1.222 16 N CA 0.399 53.451 53.050 0.003 0.000 1.187 16 N CB -1.140 37.348 38.487 0.002 0.000 1.458 16 N HN -0.536 7.711 8.380 0.003 0.134 0.535 17 S N 3.150 118.852 115.700 0.002 0.000 2.600 17 S HA 0.149 4.619 4.470 0.000 0.000 0.265 17 S C -1.622 172.978 174.600 -0.000 0.000 1.325 17 S CA -0.982 57.218 58.200 0.001 0.000 1.002 17 S CB -0.258 62.943 63.200 0.001 0.000 0.921 17 S HN 0.016 8.268 8.310 0.003 0.060 0.554 18 P HA 0.075 4.493 4.420 -0.003 0.000 0.268 18 P C -0.973 176.326 177.300 -0.002 0.000 1.189 18 P CA -0.309 62.789 63.100 -0.003 0.000 0.771 18 P CB -0.549 31.149 31.700 -0.003 0.000 0.822 19 P HA -0.171 4.249 4.420 -0.001 0.000 0.217 19 P C 1.451 178.749 177.300 -0.003 0.000 1.150 19 P CA 2.744 65.843 63.100 -0.002 0.000 0.832 19 P CB 0.292 31.990 31.700 -0.004 0.000 0.787 20 E N -3.265 116.931 120.200 -0.006 0.000 2.072 20 E HA -0.345 4.000 4.350 -0.010 0.000 0.191 20 E C 1.806 178.400 176.600 -0.009 0.000 0.985 20 E CA 3.272 59.667 56.400 -0.009 0.000 0.801 20 E CB -1.947 27.747 29.700 -0.009 0.000 0.750 20 E HN 0.443 8.787 8.360 -0.005 0.013 0.452 21 T N 1.327 115.877 114.554 -0.007 0.000 2.708 21 T HA -0.311 4.034 4.350 -0.008 0.000 0.266 21 T C 2.075 176.772 174.700 -0.004 0.000 1.037 21 T CA 3.634 65.731 62.100 -0.006 0.000 1.146 21 T CB -0.740 68.126 68.868 -0.004 0.000 0.865 21 T HN -0.359 7.878 8.240 -0.006 0.000 0.435 22 Q N 0.572 120.372 119.800 -0.000 0.000 2.079 22 Q HA -0.278 4.066 4.340 0.006 0.000 0.200 22 Q C 1.748 177.751 176.000 0.004 0.000 0.974 22 Q CA 2.473 58.279 55.803 0.004 0.000 0.840 22 Q CB 0.032 28.775 28.738 0.007 0.000 0.898 22 Q HN -0.117 8.153 8.270 -0.001 0.000 0.430 23 R N 0.444 120.944 120.500 0.000 0.000 2.401 23 R HA -0.496 3.847 4.340 0.005 0.000 0.210 23 R C 2.008 178.303 176.300 -0.009 0.000 1.054 23 R CA 3.564 59.662 56.100 -0.003 0.000 0.789 23 R CB -0.782 29.511 30.300 -0.012 0.000 0.869 23 R HN 0.371 8.515 8.270 -0.001 0.125 0.406 24 M N -0.779 118.805 119.600 -0.026 0.000 2.159 24 M HA -0.267 4.172 4.480 -0.069 0.000 0.263 24 M C 2.516 178.806 176.300 -0.015 0.000 1.063 24 M CA 3.132 58.406 55.300 -0.043 0.000 1.110 24 M CB -0.354 32.212 32.600 -0.056 0.000 1.374 24 M HN -0.521 7.753 8.290 -0.026 0.000 0.411 25 M N -0.100 119.498 119.600 -0.003 0.000 2.065 25 M HA -0.361 4.124 4.480 0.007 0.000 0.259 25 M C 2.601 178.916 176.300 0.025 0.000 1.069 25 M CA 3.219 58.525 55.300 0.009 0.000 1.110 25 M CB -0.781 31.823 32.600 0.007 0.000 1.328 25 M HN -0.690 7.521 8.290 -0.007 0.075 0.405 26 L N -1.669 119.572 121.223 0.030 0.000 2.027 26 L HA -0.206 4.159 4.340 0.042 0.000 0.206 26 L C 2.254 179.169 176.870 0.075 0.000 1.074 26 L CA 2.818 57.685 54.840 0.045 0.000 0.745 26 L CB -0.832 41.252 42.059 0.041 0.000 0.898 26 L HN 0.859 8.974 8.230 0.022 0.129 0.433 27 G N -2.192 106.657 108.800 0.082 0.000 2.462 27 G HA2 -0.426 3.757 3.960 0.227 0.000 0.220 27 G HA3 -0.426 3.597 3.960 0.105 0.000 0.220 27 G C 0.765 175.783 174.900 0.197 0.000 1.121 27 G CA 2.066 47.262 45.100 0.160 0.000 0.758 27 G HN -0.025 8.297 8.290 0.053 0.000 0.559 28 E N -0.528 119.729 120.200 0.096 0.000 2.058 28 E HA -0.231 4.184 4.350 0.108 0.000 0.194 28 E C 1.216 177.896 176.600 0.132 0.000 0.997 28 E CA 2.184 58.644 56.400 0.100 0.000 0.801 28 E CB 0.159 29.886 29.700 0.046 0.000 0.746 28 E HN 0.030 8.185 8.360 0.055 0.237 0.450 29 N N -2.519 116.240 118.700 0.098 0.000 2.333 29 N HA -0.066 4.716 4.740 0.071 0.000 0.183 29 N C 2.208 177.761 175.510 0.073 0.000 1.030 29 N CA 2.502 55.597 53.050 0.074 0.000 0.867 29 N CB 1.100 39.615 38.487 0.048 0.000 1.027 29 N HN -0.513 7.823 8.380 0.083 0.094 0.435 30 L N -0.657 120.615 121.223 0.081 0.000 2.131 30 L HA -0.179 4.182 4.340 0.036 0.000 0.206 30 L C 1.171 178.088 176.870 0.078 0.000 1.087 30 L CA 2.455 57.333 54.840 0.064 0.000 0.767 30 L CB -0.748 41.348 42.059 0.060 0.000 0.917 30 L HN 0.747 8.919 8.230 0.084 0.109 0.441 31 Y N 1.508 121.819 120.300 0.019 0.000 2.114 31 Y HA -0.288 4.275 4.550 0.021 0.000 0.282 31 Y C -1.170 174.743 175.900 0.021 0.000 1.165 31 Y CA 5.646 63.759 58.100 0.022 0.000 1.148 31 Y CB -2.803 35.673 38.460 0.027 0.000 0.972 31 Y HN -0.507 7.780 8.280 0.245 0.141 0.504 32 P HA -0.261 3.855 4.420 -0.508 0.000 0.217 32 P C -0.259 176.908 177.300 -0.220 0.000 1.148 32 P CA 2.216 65.153 63.100 -0.272 0.000 0.828 32 P CB -0.746 30.939 31.700 -0.024 0.000 0.783 33 L N -5.475 115.676 121.223 -0.120 0.000 2.068 33 L HA -0.153 4.138 4.340 -0.082 0.000 0.204 33 L C 1.434 178.241 176.870 -0.105 0.000 1.076 33 L CA 1.042 55.831 54.840 -0.085 0.000 0.753 33 L CB -0.201 41.837 42.059 -0.034 0.000 0.910 33 L HN -0.379 7.651 8.230 -0.067 0.160 0.439 34 V N -2.114 117.739 119.914 -0.101 0.000 2.346 34 V HA -0.229 3.858 4.120 -0.056 0.000 0.244 34 V C 0.561 176.561 176.094 -0.157 0.000 1.037 34 V CA 2.216 64.469 62.300 -0.079 0.000 1.029 34 V CB 0.326 32.150 31.823 0.000 0.000 0.663 34 V HN 0.355 8.293 8.190 -0.078 0.204 0.454 35 D N -1.196 118.982 120.400 -0.370 0.000 5.044 35 D HA -0.321 4.115 4.640 -0.339 0.000 0.263 35 D C 0.880 177.015 176.300 -0.274 0.000 1.567 35 D CA 1.346 55.004 54.000 -0.570 0.000 1.204 35 D CB -0.084 39.815 40.800 -1.501 0.000 1.347 35 D HN 0.289 8.225 8.370 -0.426 0.179 0.758 36 Q N 2.711 122.435 119.800 -0.127 0.000 2.030 36 Q HA -0.294 3.990 4.340 -0.088 0.003 0.204 36 Q C -0.367 175.584 176.000 -0.082 0.000 0.986 36 Q CA 1.910 57.664 55.803 -0.083 0.000 0.843 36 Q CB 0.177 28.892 28.738 -0.039 0.000 0.904 36 Q HN 0.127 8.355 8.270 -0.080 -0.006 0.420 37 L N -3.367 117.819 121.223 -0.062 0.000 2.558 37 L HA 0.337 4.636 4.340 -0.068 0.000 0.260 37 L C -0.715 176.107 176.870 -0.080 0.000 1.130 37 L CA -2.523 52.282 54.840 -0.059 0.000 1.049 37 L CB 1.330 43.371 42.059 -0.030 0.000 1.758 37 L HN -0.560 7.647 8.230 -0.039 0.000 0.555 38 E N -0.495 119.643 120.200 -0.103 0.000 2.373 38 E HA -0.029 4.154 4.350 -0.279 0.000 0.267 38 E C 1.805 178.331 176.600 -0.123 0.000 1.032 38 E CA -0.089 56.174 56.400 -0.229 0.000 0.889 38 E CB 0.754 30.283 29.700 -0.285 0.000 0.984 38 E HN 0.014 8.324 8.360 -0.083 0.000 0.425 39 H N 3.337 122.512 119.070 0.175 0.000 2.478 39 H HA -0.401 4.443 4.556 0.367 -0.068 0.294 39 H C 1.844 177.232 175.328 0.100 0.000 1.125 39 H CA 2.329 58.503 56.048 0.211 0.000 1.225 39 H CB -0.249 29.604 29.762 0.152 0.000 1.360 39 H HN 0.495 8.445 8.280 -0.551 0.000 0.519 40 D N 0.794 121.335 120.400 0.235 0.000 2.321 40 D HA -0.292 4.472 4.640 0.207 0.000 0.194 40 D C 1.022 177.387 176.300 0.108 0.000 1.013 40 D CA 3.051 57.152 54.000 0.168 0.000 0.863 40 D CB -0.168 40.686 40.800 0.090 0.000 1.011 40 D HN 0.271 8.630 8.370 0.059 0.047 0.457 41 Q N -3.707 116.140 119.800 0.079 0.000 2.392 41 Q HA 0.031 4.408 4.340 0.062 0.000 0.219 41 Q C 1.478 177.531 176.000 0.087 0.000 0.895 41 Q CA 1.500 57.343 55.803 0.066 0.000 0.929 41 Q CB 0.879 29.643 28.738 0.042 0.000 1.077 41 Q HN -0.504 7.802 8.270 0.060 0.000 0.532 42 A N 0.361 123.247 122.820 0.110 0.000 1.902 42 A HA -0.279 4.105 4.320 0.107 0.000 0.217 42 A C 1.052 178.815 177.584 0.298 0.000 1.181 42 A CA 3.103 55.235 52.037 0.157 0.000 0.623 42 A CB -0.580 18.490 19.000 0.117 0.000 0.818 42 A HN 0.446 8.650 8.150 0.091 0.000 0.443 43 A N -2.570 120.442 122.820 0.320 0.000 1.972 43 A HA -0.388 4.023 4.320 0.153 0.000 0.219 43 A C 1.861 179.473 177.584 0.047 0.000 1.169 43 A CA 2.818 54.937 52.037 0.135 0.000 0.635 43 A CB -0.766 18.215 19.000 -0.032 0.000 0.810 43 A HN -0.377 7.797 8.150 0.279 0.144 0.446 44 K N -2.746 117.695 120.400 0.069 0.000 2.007 44 K HA -0.200 4.129 4.320 0.014 0.000 0.206 44 K C 2.802 179.433 176.600 0.052 0.000 1.047 44 K CA 2.811 59.122 56.287 0.040 0.000 0.937 44 K CB -0.099 32.424 32.500 0.038 0.000 0.718 44 K HN -0.350 7.839 8.250 0.094 0.118 0.438 45 V N -3.098 116.859 119.914 0.073 0.000 2.283 45 V HA -0.206 3.945 4.120 0.051 0.000 0.243 45 V C 1.868 178.013 176.094 0.085 0.000 1.039 45 V CA 3.920 66.261 62.300 0.067 0.000 1.016 45 V CB -1.035 30.824 31.823 0.061 0.000 0.650 45 V HN -0.428 7.812 8.190 0.083 0.000 0.449 46 T N 1.084 115.718 114.554 0.134 0.000 2.732 46 T HA -0.300 4.119 4.350 0.116 0.000 0.261 46 T C 1.288 176.082 174.700 0.158 0.000 1.040 46 T CA 5.414 67.612 62.100 0.164 0.000 1.145 46 T CB -0.068 68.947 68.868 0.245 0.000 0.866 46 T HN -0.065 8.270 8.240 0.159 0.000 0.427 47 G N -2.123 106.769 108.800 0.153 0.000 2.464 47 G HA2 -0.061 3.946 3.960 0.079 0.000 0.217 47 G HA3 -0.061 3.851 3.960 -0.081 0.000 0.217 47 G C 1.622 176.525 174.900 0.005 0.000 1.138 47 G CA 0.958 46.081 45.100 0.038 0.000 0.793 47 G HN -0.585 7.822 8.290 0.195 0.000 0.539 48 M N 1.207 120.813 119.600 0.010 0.000 2.099 48 M HA -0.166 4.307 4.480 -0.012 0.000 0.262 48 M C 1.836 178.144 176.300 0.013 0.000 1.067 48 M CA 2.813 58.115 55.300 0.003 0.000 1.124 48 M CB -0.524 32.080 32.600 0.008 0.000 1.353 48 M HN -0.746 7.560 8.290 0.026 0.000 0.410 49 L N -2.918 118.321 121.223 0.027 0.000 2.349 49 L HA -0.203 4.148 4.340 0.018 0.000 0.220 49 L C 2.021 178.904 176.870 0.023 0.000 1.130 49 L CA 1.655 56.511 54.840 0.026 0.000 0.791 49 L CB -2.159 39.923 42.059 0.038 0.000 0.918 49 L HN -0.511 7.741 8.230 0.037 0.000 0.444 50 L N -5.590 115.648 121.223 0.026 0.000 2.261 50 L HA -0.378 3.980 4.340 0.030 0.000 0.216 50 L C 0.982 177.858 176.870 0.010 0.000 1.114 50 L CA 2.370 57.224 54.840 0.023 0.000 0.777 50 L CB -0.454 41.619 42.059 0.024 0.000 0.910 50 L HN -0.834 7.224 8.230 0.029 0.189 0.440 51 E N -6.640 113.562 120.200 0.004 0.000 2.536 51 E HA 0.043 4.393 4.350 -0.001 0.000 0.220 51 E C 1.035 177.634 176.600 -0.002 0.000 0.876 51 E CA -0.112 56.288 56.400 -0.001 0.000 1.190 51 E CB 0.465 30.163 29.700 -0.004 0.000 1.191 51 E HN -0.546 7.769 8.360 0.005 0.048 0.557 52 M N 0.168 119.768 119.600 0.001 0.000 2.126 52 M HA -0.238 4.241 4.480 -0.001 0.000 0.259 52 M C 0.894 177.191 176.300 -0.004 0.000 1.073 52 M CA 2.603 57.903 55.300 -0.000 0.000 1.103 52 M CB -0.032 32.571 32.600 0.004 0.000 1.284 52 M HN -0.703 7.492 8.290 0.004 0.098 0.420 53 D N -2.842 117.554 120.400 -0.006 0.000 2.505 53 D HA 0.229 4.858 4.640 -0.017 0.000 0.249 53 D C -0.086 176.199 176.300 -0.026 0.000 1.082 53 D CA -0.312 53.678 54.000 -0.017 0.000 0.839 53 D CB 2.651 43.439 40.800 -0.020 0.000 1.317 53 D HN -0.601 7.768 8.370 -0.001 0.000 0.497 54 Q N 5.590 125.370 119.800 -0.033 0.000 2.135 54 Q HA -0.395 3.930 4.340 -0.026 0.000 0.204 54 Q C 1.354 177.310 176.000 -0.073 0.000 0.981 54 Q CA 4.553 60.332 55.803 -0.040 0.000 0.856 54 Q CB 0.193 28.909 28.738 -0.036 0.000 0.902 54 Q HN 0.679 8.931 8.270 -0.030 0.000 0.425 55 T N -1.130 113.356 114.554 -0.114 0.000 2.821 55 T HA -0.297 3.882 4.350 -0.285 0.000 0.267 55 T C 2.076 176.633 174.700 -0.240 0.000 1.046 55 T CA 4.017 65.971 62.100 -0.243 0.000 1.139 55 T CB -0.592 68.126 68.868 -0.250 0.000 0.871 55 T HN 0.138 8.314 8.240 -0.090 0.011 0.454 56 E N 2.155 122.300 120.200 -0.091 0.000 2.072 56 E HA -0.248 4.123 4.350 0.035 0.000 0.190 56 E C 2.020 178.640 176.600 0.034 0.000 0.982 56 E CA 3.705 60.104 56.400 -0.002 0.000 0.803 56 E CB -0.973 28.734 29.700 0.012 0.000 0.755 56 E HN -0.129 8.097 8.360 -0.073 0.090 0.453 57 V N 1.986 121.907 119.914 0.013 0.000 2.287 57 V HA -0.359 3.787 4.120 0.043 0.000 0.248 57 V C 1.243 177.367 176.094 0.049 0.000 1.053 57 V CA 3.915 66.233 62.300 0.031 0.000 1.027 57 V CB -0.250 31.582 31.823 0.016 0.000 0.646 57 V HN 0.542 8.613 8.190 -0.009 0.113 0.447 58 L N -1.399 119.844 121.223 0.034 0.000 2.017 58 L HA -0.284 4.095 4.340 0.065 0.000 0.208 58 L C 1.399 178.376 176.870 0.177 0.000 1.073 58 L CA 3.147 58.031 54.840 0.073 0.000 0.745 58 L CB -0.652 41.426 42.059 0.032 0.000 0.894 58 L HN -0.567 7.659 8.230 -0.006 0.000 0.432 59 H N -1.780 117.298 119.070 0.014 0.000 2.333 59 H HA -0.120 4.442 4.556 0.011 0.000 0.302 59 H C 2.587 177.925 175.328 0.016 0.000 1.075 59 H CA 1.136 57.191 56.048 0.013 0.000 1.348 59 H CB -0.026 29.742 29.762 0.011 0.000 1.393 59 H HN -0.247 7.999 8.280 0.120 0.106 0.509 60 L N -1.739 119.577 121.223 0.155 0.000 2.056 60 L HA -0.129 4.260 4.340 0.080 0.000 0.207 60 L C 1.446 178.361 176.870 0.075 0.000 1.078 60 L CA 2.596 57.493 54.840 0.094 0.000 0.749 60 L CB -0.359 41.751 42.059 0.085 0.000 0.901 60 L HN 0.622 8.812 8.230 0.159 0.135 0.433 61 L N -5.208 116.063 121.223 0.080 0.000 2.888 61 L HA -0.047 4.334 4.340 0.069 0.000 0.237 61 L C -0.148 176.754 176.870 0.053 0.000 1.288 61 L CA 0.440 55.323 54.840 0.071 0.000 1.110 61 L CB -0.866 41.242 42.059 0.081 0.000 1.441 61 L HN -0.518 7.763 8.230 0.086 0.000 0.474 62 E N -2.864 117.362 120.200 0.045 0.000 2.586 62 E HA 0.125 4.488 4.350 0.022 0.000 0.225 62 E C -0.583 176.017 176.600 0.001 0.000 1.064 62 E CA 0.412 56.829 56.400 0.028 0.000 1.695 62 E CB 2.288 32.017 29.700 0.048 0.000 2.917 62 E HN -0.438 7.843 8.360 0.047 0.107 1.096 63 S N 0.928 116.621 115.700 -0.012 0.000 2.578 63 S HA 0.501 4.943 4.470 -0.047 0.000 0.301 63 S C -1.196 173.383 174.600 -0.036 0.000 1.091 63 S CA -2.653 55.517 58.200 -0.051 0.000 1.032 63 S CB 0.694 63.814 63.200 -0.133 0.000 1.064 63 S HN -0.049 8.154 8.310 0.012 0.114 0.508 64 P HA 0.001 4.407 4.420 -0.022 0.000 0.216 64 P C 0.538 177.822 177.300 -0.027 0.000 1.156 64 P CA 1.921 65.003 63.100 -0.029 0.000 0.855 64 P CB 0.379 32.061 31.700 -0.030 0.000 0.786 65 D N -1.125 119.250 120.400 -0.041 0.000 2.221 65 D HA -0.285 4.340 4.640 -0.024 0.000 0.204 65 D C 1.149 177.436 176.300 -0.022 0.000 0.982 65 D CA 3.146 57.124 54.000 -0.036 0.000 0.857 65 D CB -1.603 39.166 40.800 -0.053 0.000 0.934 65 D HN 0.491 8.829 8.370 -0.053 0.000 0.475 66 A N -1.124 121.680 122.820 -0.027 0.000 1.972 66 A HA -0.283 4.061 4.320 0.039 0.000 0.219 66 A C 1.610 179.215 177.584 0.035 0.000 1.169 66 A CA 2.514 54.564 52.037 0.021 0.000 0.635 66 A CB -0.528 18.502 19.000 0.050 0.000 0.810 66 A HN 0.113 8.196 8.150 -0.050 0.037 0.446 67 L N -2.514 118.721 121.223 0.020 0.000 2.017 67 L HA -0.504 3.857 4.340 0.035 0.000 0.208 67 L C 2.200 179.083 176.870 0.021 0.000 1.073 67 L CA 2.720 57.574 54.840 0.023 0.000 0.745 67 L CB -0.648 41.417 42.059 0.011 0.000 0.894 67 L HN -0.082 8.015 8.230 0.007 0.137 0.432 68 K N -2.078 118.329 120.400 0.012 0.000 2.113 68 K HA -0.441 3.885 4.320 0.010 0.000 0.208 68 K C 2.468 179.079 176.600 0.018 0.000 1.047 68 K CA 3.459 59.753 56.287 0.011 0.000 0.928 68 K CB -0.602 31.901 32.500 0.005 0.000 0.716 68 K HN -0.583 7.671 8.250 0.006 0.000 0.446 69 A N -0.783 122.052 122.820 0.024 0.000 1.855 69 A HA -0.175 4.161 4.320 0.025 0.000 0.215 69 A C 2.230 179.833 177.584 0.030 0.000 1.191 69 A CA 2.904 54.959 52.037 0.030 0.000 0.613 69 A CB -0.739 18.287 19.000 0.043 0.000 0.829 69 A HN -0.546 7.600 8.150 0.025 0.019 0.442 70 K N -2.700 117.721 120.400 0.035 0.000 2.116 70 K HA -0.073 4.266 4.320 0.031 0.000 0.203 70 K C 2.410 179.029 176.600 0.031 0.000 1.052 70 K CA 1.335 57.643 56.287 0.034 0.000 0.952 70 K CB -0.372 32.152 32.500 0.041 0.000 0.729 70 K HN -0.755 7.519 8.250 0.040 0.000 0.446 71 V N -0.989 118.943 119.914 0.030 0.000 2.287 71 V HA -0.414 3.725 4.120 0.032 0.000 0.248 71 V C 1.708 177.815 176.094 0.023 0.000 1.053 71 V CA 3.196 65.512 62.300 0.028 0.000 1.027 71 V CB -1.752 30.085 31.823 0.023 0.000 0.646 71 V HN 0.424 8.528 8.190 0.031 0.105 0.447 72 A N -0.598 122.234 122.820 0.020 0.000 1.883 72 A HA -0.329 4.001 4.320 0.016 0.000 0.217 72 A C 2.265 179.860 177.584 0.019 0.000 1.186 72 A CA 3.252 55.300 52.037 0.018 0.000 0.624 72 A CB -0.733 18.277 19.000 0.016 0.000 0.822 72 A HN -0.480 7.682 8.150 0.020 0.000 0.444 73 E N -2.129 118.084 120.200 0.021 0.000 2.028 73 E HA -0.270 4.092 4.350 0.020 0.000 0.190 73 E C 2.446 179.059 176.600 0.021 0.000 0.984 73 E CA 2.362 58.774 56.400 0.021 0.000 0.800 73 E CB -0.053 29.660 29.700 0.020 0.000 0.758 73 E HN -0.743 7.630 8.360 0.022 0.000 0.448 74 A N -0.142 122.692 122.820 0.023 0.000 1.855 74 A HA -0.203 4.130 4.320 0.022 0.000 0.215 74 A C 2.294 179.892 177.584 0.023 0.000 1.191 74 A CA 3.056 55.107 52.037 0.024 0.000 0.613 74 A CB -0.631 18.386 19.000 0.028 0.000 0.829 74 A HN 0.748 8.794 8.150 0.025 0.119 0.442 75 M N -3.123 116.491 119.600 0.024 0.000 2.346 75 M HA -0.358 4.136 4.480 0.024 0.000 0.263 75 M C 2.152 178.464 176.300 0.020 0.000 1.064 75 M CA 3.132 58.445 55.300 0.022 0.000 1.083 75 M CB -0.839 31.774 32.600 0.021 0.000 1.399 75 M HN 0.222 8.409 8.290 0.025 0.118 0.435 76 E N -1.479 118.733 120.200 0.020 0.000 2.072 76 E HA -0.200 4.162 4.350 0.020 0.000 0.190 76 E C 1.953 178.565 176.600 0.020 0.000 0.982 76 E CA 2.748 59.160 56.400 0.021 0.000 0.803 76 E CB -0.421 29.292 29.700 0.023 0.000 0.755 76 E HN -0.514 7.700 8.360 0.021 0.158 0.453 77 V N -1.497 118.428 119.914 0.019 0.000 2.488 77 V HA -0.246 3.884 4.120 0.016 0.000 0.246 77 V C 0.954 177.056 176.094 0.013 0.000 1.046 77 V CA 2.427 64.737 62.300 0.016 0.000 1.053 77 V CB 0.391 32.223 31.823 0.015 0.000 0.679 77 V HN -0.446 7.665 8.190 0.019 0.090 0.458 78 L N -5.945 115.287 121.223 0.015 0.000 2.056 78 L HA 0.021 4.369 4.340 0.012 0.000 0.202 78 L C 1.476 178.354 176.870 0.014 0.000 1.086 78 L CA 2.187 57.036 54.840 0.015 0.000 0.758 78 L CB -0.687 41.384 42.059 0.019 0.000 0.912 78 L HN -0.690 7.551 8.230 0.018 0.000 0.446 79 R N -0.566 119.944 120.500 0.016 0.000 2.127 79 R HA -0.243 4.105 4.340 0.013 0.000 0.238 79 R C 0.459 176.766 176.300 0.011 0.000 1.134 79 R CA 1.913 58.021 56.100 0.014 0.000 0.975 79 R CB 0.108 30.416 30.300 0.015 0.000 0.865 79 R HN -0.471 7.809 8.270 0.018 0.000 0.447 80 S N -2.041 113.667 115.700 0.012 0.000 2.704 80 S HA 0.127 4.602 4.470 0.008 0.000 0.305 80 S C -1.212 173.392 174.600 0.007 0.000 1.107 80 S CA -1.579 56.627 58.200 0.011 0.000 0.993 80 S CB 1.817 65.027 63.200 0.017 0.000 1.110 80 S HN -0.840 7.456 8.310 0.014 0.022 0.534 81 A N 0.538 123.358 122.820 0.000 0.000 2.492 81 A HA -0.078 4.234 4.320 -0.013 0.000 0.236 81 A C -0.940 176.643 177.584 -0.002 0.000 1.078 81 A CA 0.822 52.852 52.037 -0.012 0.000 0.773 81 A CB 0.390 19.368 19.000 -0.037 0.000 1.023 81 A HN 0.060 8.211 8.150 0.001 0.000 0.504 82 Q N 2.182 121.977 119.800 -0.008 0.000 2.360 82 Q HA -0.002 4.344 4.340 0.011 0.000 0.254 82 Q C -0.167 175.836 176.000 0.005 0.000 0.975 82 Q CA 0.074 55.878 55.803 0.002 0.000 0.912 82 Q CB -0.085 28.654 28.738 0.000 0.000 1.212 82 Q HN 0.201 8.461 8.270 -0.017 0.000 0.452 83 Q N 2.186 122.002 119.800 0.028 0.000 0.380 83 Q HA -0.351 4.033 4.340 0.073 0.000 0.326 83 Q C -1.389 174.651 176.000 0.065 0.000 1.091 83 Q CA 0.722 56.557 55.803 0.055 0.000 0.214 83 Q CB -0.493 28.270 28.738 0.041 0.000 5.642 83 Q HN 0.273 8.561 8.270 0.031 0.000 0.305 84 H N -1.159 117.912 119.070 0.003 0.000 2.595 84 H HA 0.333 4.891 4.556 0.003 0.000 0.346 84 H C -0.828 174.501 175.328 0.002 0.000 1.181 84 H CA -0.382 55.668 56.048 0.003 0.000 1.242 84 H CB 2.345 32.109 29.762 0.003 0.000 1.652 84 H HN 0.269 8.650 8.280 0.168 0.000 0.548 85 T N 0.000 114.548 114.554 -0.010 0.000 3.816 85 T HA 0.000 4.350 4.350 0.001 0.000 0.228 85 T CA 0.000 62.114 62.100 0.023 0.000 1.349 85 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 85 T HN 0.000 8.075 8.240 -0.274 0.000 0.658