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 1r79_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTTL ASIGKDIIED ADGIAMPHQW LEGNLPVSAK CTVCDKTCGS DATA SEQUENCE VLRLQDWRCL WCKAMVHTSC KESLLTKCSG PSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.514 117.214 115.700 0.000 0.000 2.590 2 S HA 0.484 4.955 4.470 0.000 0.000 0.286 2 S C -1.041 173.559 174.600 0.000 0.000 1.147 2 S CA -0.578 57.622 58.200 0.000 0.000 0.963 2 S CB 0.625 63.825 63.200 0.000 0.000 1.124 2 S HN 0.788 9.098 8.310 0.000 0.000 0.458 3 S N 3.248 118.948 115.700 0.000 0.000 2.688 3 S HA 0.826 5.296 4.470 0.000 0.000 0.275 3 S C -1.225 173.375 174.600 0.000 0.000 1.175 3 S CA -0.644 57.556 58.200 0.000 0.000 0.818 3 S CB 2.292 65.492 63.200 0.000 0.000 1.157 3 S HN 0.534 8.844 8.310 0.000 0.000 0.482 4 G N 0.047 108.847 108.800 0.000 0.000 2.355 4 G HA2 0.460 4.421 3.960 0.000 0.000 0.296 4 G HA3 0.460 4.421 3.960 0.000 0.000 0.296 4 G C -2.421 172.479 174.900 0.000 0.000 1.507 4 G CA -0.391 44.709 45.100 0.000 0.000 0.823 4 G HN 0.627 8.917 8.290 0.000 0.000 0.569 5 S N -0.390 115.310 115.700 0.000 0.000 2.578 5 S HA 0.647 5.117 4.470 0.000 0.000 0.285 5 S C -1.454 173.146 174.600 0.000 0.000 1.126 5 S CA -0.347 57.853 58.200 0.000 0.000 0.878 5 S CB 1.174 64.374 63.200 0.000 0.000 1.091 5 S HN 0.870 9.180 8.310 0.000 0.000 0.450 6 S N 2.402 118.102 115.700 0.000 0.000 2.580 6 S HA 0.666 5.136 4.470 0.000 0.000 0.281 6 S C -1.612 172.988 174.600 0.000 0.000 1.129 6 S CA -0.529 57.671 58.200 0.000 0.000 0.862 6 S CB 1.587 64.787 63.200 0.000 0.000 1.090 6 S HN 0.519 8.829 8.310 0.000 0.000 0.451 7 G N 1.466 110.266 108.800 0.000 0.000 1.932 7 G HA2 -0.055 3.905 3.960 0.000 0.000 0.260 7 G HA3 -0.055 3.905 3.960 0.000 0.000 0.260 7 G C -2.242 172.658 174.900 0.000 0.000 1.708 7 G CA 0.136 45.236 45.100 0.000 0.000 0.912 7 G HN 0.084 8.374 8.290 0.000 0.000 0.710 8 T N 0.951 115.505 114.554 0.000 0.000 3.050 8 T HA 0.194 4.545 4.350 0.000 0.000 0.310 8 T C -0.632 174.068 174.700 0.000 0.000 0.978 8 T CA -0.122 61.978 62.100 0.000 0.000 1.013 8 T CB 1.221 70.089 68.868 0.000 0.000 1.000 8 T HN -0.143 8.097 8.240 0.000 0.000 0.447 9 T N 2.277 116.831 114.554 0.000 0.000 2.906 9 T HA 0.310 4.660 4.350 0.000 0.000 0.295 9 T C -1.090 173.610 174.700 0.000 0.000 1.061 9 T CA -0.214 61.886 62.100 0.000 0.000 1.000 9 T CB 1.267 70.135 68.868 0.000 0.000 1.103 9 T HN 0.038 8.279 8.240 0.000 0.000 0.486 10 L N 1.695 122.918 121.223 0.000 0.000 2.465 10 L HA 0.384 4.724 4.340 0.001 0.000 0.257 10 L C -1.929 174.941 176.870 0.000 0.000 0.988 10 L CA 0.107 54.947 54.840 0.000 0.000 0.827 10 L CB 1.654 43.713 42.059 0.000 0.000 1.397 10 L HN 0.168 8.399 8.230 0.000 0.000 0.410 11 A N 2.920 125.740 122.820 0.000 0.000 2.589 11 A HA 0.294 4.614 4.320 0.000 0.000 0.296 11 A C -2.197 175.388 177.584 0.001 0.000 1.062 11 A CA -0.151 51.886 52.037 0.000 0.000 0.686 11 A CB 1.289 20.289 19.000 0.000 0.000 1.282 11 A HN 0.141 8.291 8.150 0.001 0.000 0.404 12 S N 2.534 118.234 115.700 0.000 0.000 2.640 12 S HA 0.478 4.948 4.470 0.001 0.000 0.320 12 S C -0.205 174.395 174.600 0.000 0.000 1.097 12 S CA -0.358 57.842 58.200 0.001 0.000 1.092 12 S CB -0.052 63.148 63.200 0.000 0.000 0.988 12 S HN 0.055 8.365 8.310 0.000 0.000 0.470 13 I N 2.655 123.226 120.570 0.001 0.000 3.239 13 I HA 0.381 4.551 4.170 0.000 0.000 0.314 13 I C -0.689 175.428 176.117 0.001 0.000 1.126 13 I CA -0.528 60.772 61.300 0.001 0.000 0.973 13 I CB 1.270 39.270 38.000 0.001 0.000 1.252 13 I HN -0.067 8.143 8.210 0.001 0.000 0.463 14 G N 0.537 109.337 108.800 0.001 0.000 4.338 14 G HA2 -0.108 3.853 3.960 0.002 0.000 0.195 14 G HA3 -0.108 3.853 3.960 0.002 0.000 0.195 14 G C -0.665 174.237 174.900 0.002 0.000 1.164 14 G CA 0.129 45.231 45.100 0.002 0.000 0.872 14 G HN 0.139 8.430 8.290 0.001 0.000 0.301 15 K N 2.829 123.229 120.400 0.001 0.000 2.227 15 K HA 0.211 4.532 4.320 0.002 0.000 0.280 15 K C -1.198 175.402 176.600 -0.000 0.000 1.041 15 K CA -0.265 56.023 56.287 0.001 0.000 0.905 15 K CB 0.319 32.819 32.500 0.000 0.000 1.068 15 K HN -0.147 8.103 8.250 0.001 0.000 0.470 16 D N 2.918 123.318 120.400 -0.000 0.000 2.788 16 D HA 0.149 4.788 4.640 -0.002 0.000 0.247 16 D C -0.989 175.310 176.300 -0.002 0.000 1.236 16 D CA -0.378 53.622 54.000 -0.001 0.000 0.898 16 D CB 2.707 43.507 40.800 -0.000 0.000 1.401 16 D HN 0.237 8.607 8.370 0.001 0.000 0.549 17 I N 2.785 123.352 120.570 -0.004 0.000 2.769 17 I HA -0.228 3.938 4.170 -0.007 0.000 0.285 17 I C 0.688 176.802 176.117 -0.005 0.000 1.173 17 I CA 0.507 61.803 61.300 -0.006 0.000 1.389 17 I CB 0.264 38.259 38.000 -0.008 0.000 1.404 17 I HN 0.240 8.447 8.210 -0.004 0.000 0.544 18 I N 7.266 127.833 120.570 -0.005 0.000 3.764 18 I HA -0.055 4.113 4.170 -0.002 0.000 0.312 18 I C -0.709 175.404 176.117 -0.007 0.000 1.340 18 I CA -0.201 61.097 61.300 -0.003 0.000 1.195 18 I CB -0.561 37.439 38.000 0.001 0.000 1.068 18 I HN 0.027 8.234 8.210 -0.005 0.000 0.421 19 E N 1.379 121.572 120.200 -0.011 0.000 2.212 19 E HA 0.215 4.556 4.350 -0.016 0.000 0.268 19 E C -1.216 175.376 176.600 -0.013 0.000 0.902 19 E CA -0.925 55.465 56.400 -0.015 0.000 0.779 19 E CB 1.796 31.482 29.700 -0.022 0.000 1.172 19 E HN -0.475 7.752 8.360 -0.010 0.127 0.409 20 D N 2.444 122.836 120.400 -0.014 0.000 2.588 20 D HA 0.003 4.637 4.640 -0.010 0.000 0.268 20 D C -0.543 175.748 176.300 -0.014 0.000 1.176 20 D CA -1.441 52.552 54.000 -0.011 0.000 1.080 20 D CB 0.938 41.733 40.800 -0.008 0.000 1.186 20 D HN -0.034 8.327 8.370 -0.016 0.000 0.619 21 A N -2.274 120.539 122.820 -0.011 0.000 2.705 21 A HA 0.233 4.544 4.320 -0.015 0.000 0.294 21 A C -1.092 176.485 177.584 -0.011 0.000 1.039 21 A CA -0.018 52.011 52.037 -0.012 0.000 1.005 21 A CB 0.339 19.333 19.000 -0.011 0.000 1.192 21 A HN 0.289 8.433 8.150 -0.009 0.000 0.513 22 D N -0.617 119.777 120.400 -0.010 0.000 2.760 22 D HA 0.111 4.747 4.640 -0.008 0.000 0.285 22 D C 0.397 176.691 176.300 -0.009 0.000 1.178 22 D CA 1.124 55.119 54.000 -0.008 0.000 1.031 22 D CB 2.816 43.613 40.800 -0.005 0.000 1.544 22 D HN 0.532 9.324 8.370 -0.011 -0.429 0.468 23 G N 0.504 109.298 108.800 -0.010 0.000 4.357 23 G HA2 0.019 3.969 3.960 -0.015 0.000 0.234 23 G HA3 0.019 3.974 3.960 -0.007 0.000 0.234 23 G C -1.084 173.809 174.900 -0.012 0.000 3.600 23 G CA 0.220 45.313 45.100 -0.011 0.000 0.615 23 G HN -0.541 8.116 8.290 -0.010 -0.372 0.209 24 I N 0.207 120.767 120.570 -0.017 0.000 3.153 24 I HA -0.414 3.912 4.170 -0.011 -0.162 0.330 24 I C 0.388 176.496 176.117 -0.014 0.000 1.198 24 I CA 1.098 62.388 61.300 -0.017 0.000 1.475 24 I CB 0.088 38.072 38.000 -0.027 0.000 1.295 24 I HN -0.640 7.669 8.210 -0.019 -0.111 0.540 25 A N 8.298 131.115 122.820 -0.005 0.000 2.249 25 A HA 0.202 4.520 4.320 -0.004 0.000 0.314 25 A C -0.921 176.667 177.584 0.007 0.000 1.290 25 A CA -0.654 51.384 52.037 0.001 0.000 0.893 25 A CB 0.983 19.990 19.000 0.011 0.000 1.165 25 A HN 0.242 8.390 8.150 -0.002 0.000 0.530 26 M N 4.088 123.690 119.600 0.003 0.000 2.205 26 M HA 0.413 4.936 4.480 0.070 0.000 0.344 26 M C -2.206 174.101 176.300 0.012 0.000 1.085 26 M CA -4.107 51.225 55.300 0.054 0.000 1.001 26 M CB 0.564 33.203 32.600 0.066 0.000 1.626 26 M HN 0.288 8.570 8.290 -0.013 0.000 0.442 27 P HA 0.032 4.403 4.420 -0.082 0.000 0.288 27 P C -1.426 175.597 177.300 -0.460 0.000 1.291 27 P CA -0.874 62.145 63.100 -0.136 0.000 0.766 27 P CB 1.107 32.761 31.700 -0.077 0.000 1.242 28 H N -2.825 115.892 119.070 -0.588 0.000 2.504 28 H HA 0.095 4.094 4.556 -0.929 0.000 0.322 28 H C -0.187 174.262 175.328 -1.465 0.000 1.055 28 H CA -0.424 54.958 56.048 -1.110 0.000 1.231 28 H CB 1.476 30.371 29.762 -1.445 0.000 1.417 28 H HN -0.108 8.019 8.280 -0.255 0.000 0.472 29 Q N 5.606 124.567 119.800 -1.400 0.000 2.409 29 Q HA -0.087 3.797 4.340 -0.759 0.000 0.240 29 Q C -0.901 174.758 176.000 -0.569 0.000 1.226 29 Q CA -1.679 53.521 55.803 -1.005 0.000 0.895 29 Q CB -0.617 27.412 28.738 -1.183 0.000 1.491 29 Q HN 0.233 7.468 8.270 -1.725 0.000 0.509 30 W N 4.572 125.799 121.300 -0.122 0.000 2.304 30 W HA -0.134 4.576 4.660 0.084 0.000 0.313 30 W C -0.739 175.959 176.519 0.300 0.000 1.323 30 W CA -0.859 56.530 57.345 0.074 0.000 1.223 30 W CB 0.518 29.937 29.460 -0.068 0.000 1.237 30 W HN -0.193 7.719 8.180 -0.447 0.000 0.535 31 L N 3.977 125.547 121.223 0.578 0.000 2.294 31 L HA 0.392 4.947 4.340 0.359 0.000 0.283 31 L C -0.626 176.295 176.870 0.085 0.000 1.015 31 L CA -1.978 53.063 54.840 0.335 0.000 0.831 31 L CB 2.583 44.723 42.059 0.134 0.000 1.217 31 L HN -0.111 8.453 8.230 0.557 0.000 0.420 32 E N 6.266 126.240 120.200 -0.377 0.000 2.652 32 E HA -0.468 2.232 4.350 -2.749 0.000 0.255 32 E C 0.289 176.505 176.600 -0.639 0.000 0.952 32 E CA 1.416 56.991 56.400 -1.376 0.000 0.947 32 E CB 0.200 29.239 29.700 -1.101 0.000 0.912 32 E HN 0.378 8.776 8.360 0.064 0.000 0.489 33 G N 7.141 115.556 108.800 -0.642 0.000 2.564 33 G HA2 -0.482 3.337 3.960 -0.293 0.000 0.273 33 G HA3 -0.482 3.268 3.960 -0.275 0.045 0.273 33 G C -0.932 173.859 174.900 -0.181 0.000 1.242 33 G CA 0.055 44.961 45.100 -0.323 0.000 0.951 33 G HN 0.608 8.148 8.290 -0.947 0.182 0.564 34 N N -2.279 116.351 118.700 -0.116 0.000 2.758 34 N HA -0.306 4.403 4.740 -0.051 0.000 0.248 34 N C -1.589 173.897 175.510 -0.040 0.000 1.076 34 N CA 1.030 54.043 53.050 -0.061 0.000 0.696 34 N CB -0.781 37.681 38.487 -0.042 0.000 0.979 34 N HN 0.208 8.517 8.380 -0.119 0.000 0.550 35 L N -1.606 119.588 121.223 -0.049 0.000 2.309 35 L HA 0.440 4.769 4.340 -0.019 0.000 0.282 35 L C -2.336 174.521 176.870 -0.021 0.000 1.036 35 L CA -3.675 51.145 54.840 -0.033 0.000 0.806 35 L CB -0.095 41.936 42.059 -0.046 0.000 1.220 35 L HN -0.275 7.916 8.230 -0.064 0.000 0.429 36 P HA 0.177 4.594 4.420 -0.005 0.000 0.272 36 P C 0.735 178.031 177.300 -0.007 0.000 1.240 36 P CA -1.053 62.044 63.100 -0.006 0.000 0.791 36 P CB 0.913 32.613 31.700 0.001 0.000 0.978 37 V N -0.078 119.834 119.914 -0.004 0.000 2.392 37 V HA -0.236 3.881 4.120 -0.004 0.000 0.249 37 V C 0.049 176.143 176.094 -0.000 0.000 1.059 37 V CA 2.560 64.858 62.300 -0.003 0.000 1.051 37 V CB 0.013 31.835 31.823 -0.001 0.000 0.658 37 V HN 0.164 8.353 8.190 -0.003 0.000 0.455 38 S N 0.576 116.276 115.700 0.001 0.000 2.519 38 S HA 0.088 4.560 4.470 0.004 0.000 0.245 38 S C -0.742 173.860 174.600 0.002 0.000 1.152 38 S CA -1.039 57.163 58.200 0.003 0.000 1.175 38 S CB -0.352 62.852 63.200 0.005 0.000 0.829 38 S HN -0.280 8.020 8.310 0.001 0.011 0.472 39 A N 1.894 124.712 122.820 -0.003 0.000 2.386 39 A HA -0.085 4.231 4.320 -0.006 0.000 0.246 39 A C -1.182 176.393 177.584 -0.014 0.000 1.089 39 A CA 0.248 52.278 52.037 -0.011 0.000 0.790 39 A CB 0.946 19.932 19.000 -0.023 0.000 1.042 39 A HN -0.589 7.472 8.150 -0.004 0.087 0.497 40 K N -1.403 118.981 120.400 -0.027 0.000 2.569 40 K HA 0.287 4.733 4.320 -0.025 -0.141 0.259 40 K C -1.862 174.703 176.600 -0.057 0.000 0.932 40 K CA -0.539 55.731 56.287 -0.028 0.000 0.833 40 K CB 3.374 35.872 32.500 -0.003 0.000 1.340 40 K HN -0.299 7.934 8.250 -0.028 0.000 0.429 41 C N 5.451 124.702 119.300 -0.082 0.000 2.593 41 C HA 0.386 5.005 4.460 -0.155 -0.253 0.409 41 C C 0.958 175.930 174.990 -0.030 0.000 1.304 41 C CA -0.184 58.769 59.018 -0.108 0.000 2.007 41 C CB 0.470 28.141 27.740 -0.114 0.000 2.614 41 C HN 0.223 8.421 8.230 -0.053 0.000 0.585 42 T N 6.175 120.718 114.554 -0.018 0.000 3.122 42 T HA 0.129 4.487 4.350 0.014 0.000 0.250 42 T C -0.266 174.440 174.700 0.010 0.000 1.067 42 T CA 0.802 62.908 62.100 0.011 0.000 0.966 42 T CB -0.157 68.732 68.868 0.035 0.000 1.002 42 T HN 0.286 8.505 8.240 -0.034 0.000 0.542 43 V N -0.803 119.111 119.914 -0.000 0.000 3.013 43 V HA 0.095 4.218 4.120 0.005 0.000 0.238 43 V C 0.302 176.406 176.094 0.017 0.000 1.161 43 V CA 1.281 63.583 62.300 0.003 0.000 1.170 43 V CB 2.163 33.976 31.823 -0.016 0.000 0.917 43 V HN -0.602 7.503 8.190 -0.010 0.079 0.478 44 C N -3.311 116.010 119.300 0.034 0.000 3.188 44 C HA 0.077 4.554 4.460 0.029 0.000 0.315 44 C C -0.228 174.788 174.990 0.042 0.000 1.285 44 C CA -1.071 57.973 59.018 0.045 0.000 1.729 44 C CB 1.585 29.369 27.740 0.074 0.000 2.257 44 C HN -0.519 7.733 8.230 0.037 0.000 0.645 45 D N -1.145 119.278 120.400 0.039 0.000 2.737 45 D HA -0.387 4.485 4.640 0.022 -0.219 0.243 45 D C -1.303 175.024 176.300 0.045 0.000 1.109 45 D CA 1.419 55.438 54.000 0.031 0.000 0.702 45 D CB -2.192 38.622 40.800 0.024 0.000 1.068 45 D HN 0.148 8.538 8.370 0.032 0.000 0.432 46 K N -2.719 117.727 120.400 0.076 0.000 2.318 46 K HA 0.364 4.724 4.320 0.066 0.000 0.249 46 K C -0.536 176.127 176.600 0.104 0.000 0.942 46 K CA -1.818 54.531 56.287 0.103 0.000 0.808 46 K CB 3.538 36.132 32.500 0.156 0.000 1.189 46 K HN -0.518 7.779 8.250 0.079 0.000 0.428 47 T N 1.641 116.242 114.554 0.078 0.000 2.822 47 T HA -0.286 4.086 4.350 0.037 0.000 0.288 47 T C -0.038 174.717 174.700 0.093 0.000 0.991 47 T CA 0.933 63.069 62.100 0.060 0.000 1.176 47 T CB -0.325 68.569 68.868 0.043 0.000 0.951 47 T HN 0.270 8.549 8.240 0.064 0.000 0.526 48 C N 4.998 124.321 119.300 0.039 0.000 2.871 48 C HA -0.068 4.473 4.460 0.134 0.000 0.351 48 C C -1.288 173.707 174.990 0.008 0.000 1.338 48 C CA -0.756 58.276 59.018 0.023 0.000 1.686 48 C CB 4.097 31.751 27.740 -0.143 0.000 2.135 48 C HN -0.317 7.920 8.230 0.012 0.000 0.476 49 G N -0.815 107.985 108.800 -0.001 0.000 2.897 49 G HA2 -0.122 3.823 3.960 -0.025 0.000 0.392 49 G HA3 -0.122 3.835 3.960 -0.005 0.000 0.392 49 G C -1.819 173.075 174.900 -0.010 0.000 1.263 49 G CA -0.386 44.708 45.100 -0.011 0.000 1.185 49 G HN -0.143 8.442 8.290 0.001 -0.294 0.573 50 S N 5.103 120.784 115.700 -0.032 0.000 3.489 50 S HA 0.212 4.668 4.470 -0.024 0.000 0.227 50 S C 0.728 175.303 174.600 -0.041 0.000 1.360 50 S CA -1.398 56.778 58.200 -0.040 0.000 0.934 50 S CB -0.171 62.985 63.200 -0.074 0.000 1.410 50 S HN 0.145 8.428 8.310 -0.046 0.000 0.483 51 V N 6.871 126.769 119.914 -0.026 0.000 2.219 51 V HA -0.356 3.749 4.120 -0.025 0.000 0.248 51 V C 0.729 176.806 176.094 -0.028 0.000 1.053 51 V CA 3.370 65.656 62.300 -0.024 0.000 1.009 51 V CB 0.195 32.009 31.823 -0.016 0.000 0.636 51 V HN -0.198 7.980 8.190 -0.019 0.000 0.445 52 L N -2.630 118.578 121.223 -0.026 0.000 3.141 52 L HA 0.138 4.461 4.340 -0.029 0.000 0.263 52 L C -0.970 175.880 176.870 -0.032 0.000 1.312 52 L CA -0.279 54.544 54.840 -0.027 0.000 1.012 52 L CB -1.149 40.898 42.059 -0.020 0.000 1.408 52 L HN -0.134 8.083 8.230 -0.022 0.000 0.559 53 R N -1.549 118.925 120.500 -0.044 0.000 2.561 53 R HA 0.144 4.458 4.340 -0.043 0.000 0.213 53 R C -0.017 176.233 176.300 -0.083 0.000 0.885 53 R CA -0.734 55.335 56.100 -0.052 0.000 1.002 53 R CB 1.854 32.129 30.300 -0.042 0.000 1.432 53 R HN -0.627 7.449 8.270 -0.048 0.165 0.651 54 L N 0.253 121.416 121.223 -0.100 0.000 3.854 54 L HA -0.300 3.948 4.340 -0.154 0.000 0.460 54 L C -0.259 176.469 176.870 -0.236 0.000 1.228 54 L CA 1.394 56.143 54.840 -0.152 0.000 0.760 54 L CB -1.069 40.914 42.059 -0.127 0.000 1.597 54 L HN -0.458 7.723 8.230 -0.081 0.000 0.852 55 Q N -2.068 117.587 119.800 -0.243 0.000 2.652 55 Q HA 0.047 4.142 4.340 -0.408 0.000 0.211 55 Q C 0.004 175.696 176.000 -0.513 0.000 0.858 55 Q CA 0.454 56.062 55.803 -0.325 0.000 0.895 55 Q CB 1.346 30.008 28.738 -0.127 0.000 1.194 55 Q HN -0.213 7.951 8.270 -0.176 0.000 0.645 56 D N 1.577 121.831 120.400 -0.243 0.000 2.749 56 D HA -0.288 4.351 4.640 -0.002 0.000 0.222 56 D C -0.995 175.118 176.300 -0.311 0.000 1.131 56 D CA 2.085 55.991 54.000 -0.157 0.000 0.845 56 D CB -0.179 40.572 40.800 -0.081 0.000 1.196 56 D HN -0.049 8.239 8.370 -0.137 0.000 0.503 57 W N 0.032 121.284 121.300 -0.080 0.000 2.570 57 W HA 0.319 5.194 4.660 0.027 -0.199 0.337 57 W C -0.944 175.598 176.519 0.039 0.000 1.067 57 W CA -1.229 56.099 57.345 -0.028 0.000 1.229 57 W CB 2.476 31.860 29.460 -0.127 0.000 1.355 57 W HN -0.080 8.220 8.180 0.201 0.000 0.555 58 R N -1.533 119.214 120.500 0.412 0.000 2.535 58 R HA 0.695 5.480 4.340 0.417 -0.195 0.274 58 R C -0.989 175.512 176.300 0.335 0.000 1.090 58 R CA -1.404 54.907 56.100 0.351 0.000 0.930 58 R CB 2.937 33.329 30.300 0.154 0.000 1.223 58 R HN -0.021 8.512 8.270 0.439 0.000 0.441 59 C N 4.155 123.617 119.300 0.270 0.000 2.703 59 C HA 0.210 4.807 4.460 -0.243 -0.282 0.411 59 C C 0.929 175.893 174.990 -0.044 0.000 1.290 59 C CA 1.129 60.096 59.018 -0.086 0.000 2.054 59 C CB 0.528 28.142 27.740 -0.210 0.000 2.732 59 C HN 0.816 9.186 8.230 0.405 0.103 0.650 60 L N 3.942 125.069 121.223 -0.160 0.000 2.463 60 L HA 0.238 4.606 4.340 0.047 0.000 0.219 60 L C 0.029 177.007 176.870 0.180 0.000 1.088 60 L CA 2.026 56.868 54.840 0.004 0.000 0.849 60 L CB 0.799 42.867 42.059 0.014 0.000 1.012 60 L HN 0.325 8.311 8.230 -0.408 0.000 0.468 61 W N -1.941 119.332 121.300 -0.045 0.000 2.539 61 W HA -0.009 4.626 4.660 -0.042 0.000 0.315 61 W C 0.972 177.472 176.519 -0.031 0.000 1.148 61 W CA 0.823 58.135 57.345 -0.054 0.000 1.403 61 W CB -0.971 28.428 29.460 -0.103 0.000 1.168 61 W HN -0.315 7.742 8.180 -0.206 0.000 0.489 62 C N -5.521 113.911 119.300 0.220 0.000 2.539 62 C HA -0.002 4.536 4.460 0.131 0.000 0.268 62 C C -0.386 174.673 174.990 0.114 0.000 1.395 62 C CA -0.768 58.338 59.018 0.146 0.000 1.757 62 C CB 0.955 28.788 27.740 0.155 0.000 1.851 62 C HN -0.269 8.081 8.230 0.199 0.000 0.545 63 K N -2.532 117.930 120.400 0.103 0.000 3.239 63 K HA -0.394 4.225 4.320 0.082 -0.250 0.270 63 K C -1.560 175.099 176.600 0.097 0.000 1.049 63 K CA 0.558 56.898 56.287 0.089 0.000 0.769 63 K CB -3.027 29.519 32.500 0.077 0.000 1.305 63 K HN -0.140 8.119 8.250 0.097 0.050 0.469 64 A N -1.880 121.017 122.820 0.129 0.000 2.287 64 A HA 0.289 4.675 4.320 0.110 0.000 0.317 64 A C -1.629 176.082 177.584 0.211 0.000 1.220 64 A CA -1.128 51.002 52.037 0.154 0.000 0.835 64 A CB 2.048 21.152 19.000 0.174 0.000 1.180 64 A HN -0.144 8.081 8.150 0.124 0.000 0.500 65 M N 5.361 125.030 119.600 0.115 0.000 2.188 65 M HA 0.388 5.082 4.480 0.138 -0.131 0.357 65 M C -0.712 175.575 176.300 -0.021 0.000 1.204 65 M CA 0.298 55.638 55.300 0.067 0.000 1.095 65 M CB 1.123 33.722 32.600 -0.002 0.000 1.604 65 M HN 0.615 8.950 8.290 0.076 0.000 0.464 66 V N -5.122 114.743 119.914 -0.081 0.000 3.114 66 V HA 0.697 4.682 4.120 -0.225 0.000 0.308 66 V C -1.618 174.340 176.094 -0.226 0.000 1.168 66 V CA -3.045 59.130 62.300 -0.209 0.000 1.015 66 V CB 3.829 35.487 31.823 -0.275 0.000 1.050 66 V HN 0.834 8.909 8.190 -0.012 0.108 0.433 67 H N 1.726 120.750 119.070 -0.078 0.000 2.546 67 H HA 0.206 4.773 4.556 0.018 0.000 0.365 67 H C 1.693 176.981 175.328 -0.066 0.000 1.220 67 H CA 0.552 56.580 56.048 -0.034 0.000 1.386 67 H CB 1.854 31.596 29.762 -0.034 0.000 1.510 67 H HN -0.214 7.999 8.280 -0.111 0.000 0.591 68 T N 0.782 115.445 114.554 0.181 0.000 2.684 68 T HA -0.416 3.914 4.350 -0.033 0.000 0.267 68 T C 1.932 176.585 174.700 -0.078 0.000 1.036 68 T CA 4.778 66.909 62.100 0.051 0.000 1.148 68 T CB -0.259 68.689 68.868 0.132 0.000 0.863 68 T HN 0.511 8.908 8.240 0.262 0.000 0.436 69 S N 0.693 116.376 115.700 -0.028 0.000 2.357 69 S HA -0.154 4.271 4.470 -0.076 0.000 0.221 69 S C 1.854 176.410 174.600 -0.073 0.000 1.031 69 S CA 3.110 61.276 58.200 -0.058 0.000 0.982 69 S CB -0.124 63.049 63.200 -0.045 0.000 0.853 69 S HN 0.045 8.367 8.310 0.019 0.000 0.458 70 C N 1.499 120.778 119.300 -0.035 0.000 2.411 70 C HA -0.176 4.261 4.460 -0.039 0.000 0.279 70 C C 1.591 176.494 174.990 -0.145 0.000 1.288 70 C CA 2.223 61.211 59.018 -0.049 0.000 1.764 70 C CB -1.688 26.065 27.740 0.022 0.000 1.974 70 C HN 0.058 8.304 8.230 0.026 0.000 0.498 71 K N 0.725 120.969 120.400 -0.260 0.000 2.000 71 K HA -0.471 3.494 4.320 -0.592 0.000 0.218 71 K C 2.150 178.576 176.600 -0.289 0.000 1.053 71 K CA 3.822 59.824 56.287 -0.475 0.000 0.946 71 K CB -0.364 31.695 32.500 -0.735 0.000 0.723 71 K HN 0.394 8.391 8.250 -0.219 0.122 0.446 72 E N -3.003 117.066 120.200 -0.219 0.000 2.160 72 E HA -0.302 3.984 4.350 -0.107 0.000 0.195 72 E C 1.514 178.069 176.600 -0.076 0.000 0.991 72 E CA 2.191 58.517 56.400 -0.124 0.000 0.810 72 E CB -0.997 28.640 29.700 -0.104 0.000 0.742 72 E HN -0.119 8.099 8.360 -0.236 0.000 0.466 73 S N 0.019 115.672 115.700 -0.079 0.000 2.368 73 S HA -0.161 4.288 4.470 -0.034 0.000 0.225 73 S C 1.110 175.691 174.600 -0.033 0.000 1.030 73 S CA 1.942 60.114 58.200 -0.046 0.000 0.999 73 S CB 0.368 63.543 63.200 -0.041 0.000 0.844 73 S HN -0.782 7.335 8.310 -0.102 0.132 0.459 74 L N 1.689 122.883 121.223 -0.049 0.000 2.559 74 L HA -0.128 4.203 4.340 -0.015 0.000 0.274 74 L C 0.159 177.034 176.870 0.007 0.000 1.205 74 L CA 0.841 55.666 54.840 -0.024 0.000 0.907 74 L CB 0.755 42.791 42.059 -0.039 0.000 1.153 74 L HN -0.556 7.527 8.230 -0.086 0.096 0.490 75 L N 2.349 123.585 121.223 0.023 0.000 2.435 75 L HA 0.049 4.419 4.340 0.050 0.000 0.195 75 L C 0.112 177.030 176.870 0.080 0.000 1.072 75 L CA -0.022 54.845 54.840 0.046 0.000 0.833 75 L CB -0.037 42.043 42.059 0.036 0.000 1.081 75 L HN -0.274 7.967 8.230 0.019 0.000 0.485 76 T N -1.807 112.793 114.554 0.078 0.000 2.870 76 T HA -0.274 4.137 4.350 0.102 0.000 0.311 76 T C 0.002 174.850 174.700 0.246 0.000 1.052 76 T CA 0.433 62.605 62.100 0.121 0.000 1.131 76 T CB 0.888 69.820 68.868 0.107 0.000 1.082 76 T HN -0.444 7.829 8.240 0.054 0.000 0.511 77 K N 2.629 123.175 120.400 0.244 0.000 2.177 77 K HA 0.262 4.854 4.320 0.452 0.000 0.238 77 K C -0.664 176.023 176.600 0.145 0.000 1.015 77 K CA -0.463 55.989 56.287 0.275 0.000 0.922 77 K CB 2.058 34.613 32.500 0.092 0.000 1.127 77 K HN 0.055 8.399 8.250 0.157 0.000 0.469 78 C N -0.159 118.896 119.300 -0.407 0.000 2.358 78 C HA 0.252 4.575 4.460 -0.228 0.000 0.354 78 C C 0.820 175.739 174.990 -0.119 0.000 1.183 78 C CA -1.440 57.278 59.018 -0.500 0.000 2.150 78 C CB 1.426 28.579 27.740 -0.979 0.000 2.361 78 C HN 0.112 8.103 8.230 -0.399 0.000 0.535 79 S N 2.526 118.211 115.700 -0.025 0.000 2.412 79 S HA -0.079 4.373 4.470 -0.029 0.000 0.223 79 S C -0.096 174.468 174.600 -0.059 0.000 1.048 79 S CA 0.874 59.062 58.200 -0.020 0.000 0.954 79 S CB 0.440 63.639 63.200 -0.002 0.000 0.840 79 S HN 0.420 8.733 8.310 0.005 0.000 0.503 80 G N -0.682 108.102 108.800 -0.026 0.000 2.340 80 G HA2 -0.014 3.602 3.960 -0.573 0.000 0.527 80 G HA3 -0.014 3.702 3.960 -0.406 0.000 0.527 80 G C -2.788 171.889 174.900 -0.373 0.000 1.381 80 G CA -0.791 44.102 45.100 -0.343 0.000 1.001 80 G HN -0.931 7.417 8.290 0.097 0.000 0.626 81 P HA 0.039 4.332 4.420 -0.211 0.000 0.223 81 P C -1.088 176.059 177.300 -0.254 0.000 1.151 81 P CA 0.734 63.518 63.100 -0.526 0.000 0.787 81 P CB 0.420 31.670 31.700 -0.750 0.000 0.788 82 S N -5.814 109.725 115.700 -0.269 0.000 2.580 82 S HA -0.003 4.398 4.470 -0.114 0.000 0.281 82 S C -1.163 173.345 174.600 -0.154 0.000 1.129 82 S CA -0.486 57.617 58.200 -0.161 0.000 0.862 82 S CB 1.823 64.943 63.200 -0.133 0.000 1.090 82 S HN -0.912 7.135 8.310 -0.369 0.041 0.451 83 S N 1.035 116.673 115.700 -0.103 0.000 3.313 83 S HA 0.172 4.579 4.470 -0.105 0.000 0.247 83 S C 0.630 175.191 174.600 -0.065 0.000 1.058 83 S CA -0.075 58.072 58.200 -0.088 0.000 0.794 83 S CB 0.204 63.361 63.200 -0.072 0.000 0.842 83 S HN 0.355 8.615 8.310 -0.083 0.000 0.526 84 G N 0.000 108.769 108.800 -0.051 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.941 3.960 -0.032 0.000 0.244 84 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 84 G HN 0.000 8.260 8.290 -0.049 0.000 0.925