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 2l2n_1_A DATA FIRST_RESID 16 DATA SEQUENCE FKSRLQEYAQ KYKLPTPVYE IVKEGPSHKS LFQSTVILDG VRYNSLPGFF DATA SEQUENCE NRKAAEQSAA EVALRELAKS S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 F HA 0.000 4.488 4.527 -0.066 0.000 0.000 16 F C 0.000 175.739 175.800 -0.102 0.000 0.000 16 F CA 0.000 57.967 58.000 -0.056 0.000 0.000 16 F CB 0.000 39.002 39.000 0.004 0.000 0.000 17 K N 2.219 122.143 120.400 -0.793 0.000 2.448 17 K HA -0.143 4.050 4.320 -0.492 -0.169 0.278 17 K C 0.235 176.654 176.600 -0.302 0.000 1.009 17 K CA 1.527 57.462 56.287 -0.588 0.000 0.995 17 K CB 0.257 32.378 32.500 -0.633 0.000 0.917 17 K HN -0.540 7.112 8.250 -0.996 0.000 0.481 18 S N 2.895 118.462 115.700 -0.222 0.000 4.137 18 S HA -0.265 4.098 4.470 -0.177 0.000 0.630 18 S C 0.125 174.572 174.600 -0.255 0.000 1.836 18 S CA 0.971 59.049 58.200 -0.203 0.000 3.892 18 S CB -0.617 62.466 63.200 -0.195 0.000 0.232 18 S HN 0.044 8.436 8.310 -0.193 -0.198 0.577 19 R N 3.015 123.318 120.500 -0.329 0.000 2.066 19 R HA -0.205 3.762 4.340 -0.621 0.000 0.232 19 R C 2.054 177.796 176.300 -0.931 0.000 1.131 19 R CA 3.079 58.798 56.100 -0.634 0.000 0.955 19 R CB 0.217 30.183 30.300 -0.557 0.000 0.851 19 R HN 0.349 8.463 8.270 -0.259 0.000 0.432 20 L N -1.275 119.670 121.223 -0.464 0.000 2.093 20 L HA -0.308 3.950 4.340 -0.135 0.000 0.208 20 L C 2.092 178.928 176.870 -0.056 0.000 1.085 20 L CA 2.785 57.513 54.840 -0.187 0.000 0.755 20 L CB -0.662 41.401 42.059 0.008 0.000 0.904 20 L HN -0.286 7.761 8.230 -0.304 0.000 0.435 21 Q N 0.166 119.966 119.800 -0.001 0.000 2.050 21 Q HA -0.411 4.084 4.340 0.259 0.000 0.202 21 Q C 2.373 178.360 176.000 -0.022 0.000 0.980 21 Q CA 3.717 59.595 55.803 0.125 0.000 0.840 21 Q CB -0.349 28.479 28.738 0.150 0.000 0.898 21 Q HN 0.290 8.521 8.270 -0.065 0.000 0.424 22 E N -0.686 119.428 120.200 -0.143 0.000 2.153 22 E HA -0.271 4.199 4.350 -0.069 -0.162 0.194 22 E C 2.735 179.278 176.600 -0.096 0.000 0.988 22 E CA 2.917 59.239 56.400 -0.129 0.000 0.811 22 E CB -0.124 29.474 29.700 -0.170 0.000 0.746 22 E HN -0.392 7.838 8.360 -0.217 0.000 0.466 23 Y N -0.734 119.414 120.300 -0.253 0.000 2.145 23 Y HA -0.359 3.771 4.550 -0.701 0.000 0.286 23 Y C 2.186 177.621 175.900 -0.775 0.000 1.145 23 Y CA 0.837 58.579 58.100 -0.597 0.000 1.148 23 Y CB -1.157 37.028 38.460 -0.458 0.000 0.981 23 Y HN 0.129 8.099 8.280 -0.365 0.091 0.507 24 A N -2.027 120.703 122.820 -0.150 0.000 1.908 24 A HA -0.444 3.919 4.320 0.071 0.000 0.218 24 A C 2.288 179.859 177.584 -0.021 0.000 1.181 24 A CA 3.289 55.309 52.037 -0.028 0.000 0.627 24 A CB -1.062 17.952 19.000 0.023 0.000 0.818 24 A HN 0.162 8.290 8.150 -0.037 0.000 0.445 25 Q N -1.749 118.027 119.800 -0.041 0.000 2.050 25 Q HA -0.348 4.000 4.340 0.014 0.000 0.202 25 Q C 3.458 179.457 176.000 -0.002 0.000 0.980 25 Q CA 3.023 58.821 55.803 -0.009 0.000 0.840 25 Q CB 0.018 28.751 28.738 -0.008 0.000 0.898 25 Q HN -0.208 8.025 8.270 -0.051 0.006 0.424 26 K N -0.518 119.847 120.400 -0.059 0.000 2.211 26 K HA -0.251 4.092 4.320 0.038 0.000 0.203 26 K C 1.697 178.391 176.600 0.158 0.000 1.050 26 K CA 2.641 58.927 56.287 -0.002 0.000 0.945 26 K CB 0.034 32.503 32.500 -0.052 0.000 0.732 26 K HN -0.235 7.871 8.250 -0.124 0.069 0.451 27 Y N -4.730 115.604 120.300 0.056 0.000 2.490 27 Y HA 0.006 4.571 4.550 0.024 0.000 0.281 27 Y C -1.264 174.654 175.900 0.029 0.000 1.174 27 Y CA -2.123 56.000 58.100 0.037 0.000 1.295 27 Y CB -1.213 37.273 38.460 0.043 0.000 1.062 27 Y HN -0.483 7.607 8.280 -0.085 0.139 0.522 28 K N -4.123 116.374 120.400 0.162 0.000 3.035 28 K HA -0.404 3.958 4.320 0.070 0.000 0.262 28 K C -0.624 176.030 176.600 0.089 0.000 1.024 28 K CA 0.923 57.268 56.287 0.096 0.000 0.748 28 K CB -2.952 29.594 32.500 0.078 0.000 1.247 28 K HN -0.390 7.726 8.250 0.131 0.213 0.482 29 L N -1.767 119.520 121.223 0.107 0.000 2.360 29 L HA 0.286 4.667 4.340 0.069 0.000 0.271 29 L C -1.991 174.901 176.870 0.037 0.000 1.057 29 L CA -2.736 52.154 54.840 0.082 0.000 0.803 29 L CB 0.236 42.370 42.059 0.125 0.000 1.207 29 L HN -0.198 8.090 8.230 0.128 0.019 0.445 30 P HA -0.026 4.392 4.420 -0.003 0.000 0.266 30 P C -1.249 176.025 177.300 -0.044 0.000 1.195 30 P CA -0.176 62.919 63.100 -0.008 0.000 0.768 30 P CB 0.263 31.957 31.700 -0.010 0.000 0.838 31 T N 5.004 119.526 114.554 -0.054 0.000 2.822 31 T HA -0.121 4.156 4.350 -0.121 0.000 0.288 31 T C -1.434 173.120 174.700 -0.242 0.000 0.991 31 T CA -0.352 61.680 62.100 -0.113 0.000 1.176 31 T CB -0.007 68.835 68.868 -0.043 0.000 0.951 31 T HN -0.057 8.167 8.240 -0.026 0.000 0.526 32 P HA -0.116 4.253 4.420 -0.348 -0.157 0.265 32 P C -1.100 175.856 177.300 -0.574 0.000 1.193 32 P CA -0.077 62.624 63.100 -0.666 0.000 0.765 32 P CB 0.690 31.673 31.700 -1.195 0.000 0.823 33 V N 4.460 124.250 119.914 -0.207 0.000 2.383 33 V HA 0.065 4.208 4.120 0.039 0.000 0.275 33 V C -1.272 174.907 176.094 0.141 0.000 1.036 33 V CA -0.620 61.674 62.300 -0.010 0.000 0.889 33 V CB 1.300 33.122 31.823 -0.001 0.000 0.985 33 V HN 0.682 8.677 8.190 -0.152 0.104 0.459 34 Y N 10.359 130.762 120.300 0.171 0.000 2.341 34 Y HA 0.328 5.159 4.550 0.208 -0.156 0.340 34 Y C -1.005 174.972 175.900 0.127 0.000 0.997 34 Y CA -0.979 57.251 58.100 0.216 0.000 1.149 34 Y CB 0.987 39.636 38.460 0.314 0.000 1.171 34 Y HN 0.501 9.026 8.280 0.408 0.000 0.494 35 E N 8.570 128.511 120.200 -0.431 0.000 2.212 35 E HA 0.330 4.536 4.350 -0.240 0.000 0.268 35 E C -2.132 174.118 176.600 -0.583 0.000 0.902 35 E CA -1.641 54.535 56.400 -0.374 0.000 0.779 35 E CB 3.853 33.456 29.700 -0.162 0.000 1.172 35 E HN 0.702 8.836 8.360 -0.377 0.000 0.409 36 I N 3.933 124.304 120.570 -0.332 0.000 2.436 36 I HA 0.574 4.767 4.170 -0.214 -0.151 0.289 36 I C -1.358 174.723 176.117 -0.060 0.000 1.010 36 I CA -1.662 59.530 61.300 -0.179 0.000 1.098 36 I CB 2.215 40.219 38.000 0.006 0.000 1.266 36 I HN 0.361 8.456 8.210 -0.192 0.000 0.434 37 V N 10.250 130.142 119.914 -0.037 0.000 2.409 37 V HA 0.314 4.401 4.120 -0.056 0.000 0.291 37 V C -2.105 173.936 176.094 -0.088 0.000 1.020 37 V CA -1.163 61.107 62.300 -0.050 0.000 0.848 37 V CB 2.106 33.900 31.823 -0.049 0.000 0.990 37 V HN 1.040 9.219 8.190 -0.019 0.000 0.430 38 K N 7.901 128.209 120.400 -0.155 0.000 2.358 38 K HA 0.635 4.879 4.320 -0.456 -0.198 0.260 38 K C -0.919 175.537 176.600 -0.241 0.000 0.956 38 K CA -1.090 54.997 56.287 -0.332 0.000 0.834 38 K CB 1.818 34.056 32.500 -0.438 0.000 1.102 38 K HN 0.455 8.639 8.250 -0.111 0.000 0.431 39 E N 4.988 125.042 120.200 -0.243 0.000 2.410 39 E HA 0.393 4.665 4.350 -0.129 0.000 0.269 39 E C -1.543 174.972 176.600 -0.141 0.000 0.937 39 E CA -1.327 54.981 56.400 -0.153 0.000 0.793 39 E CB 3.875 33.510 29.700 -0.108 0.000 1.314 39 E HN 0.354 8.529 8.360 -0.308 0.000 0.447 40 G N -0.869 107.879 108.800 -0.086 0.000 2.710 40 G HA2 -0.281 3.660 3.960 -0.031 0.000 0.668 40 G HA3 -0.281 3.651 3.960 -0.046 0.000 0.668 40 G C -2.894 171.984 174.900 -0.036 0.000 1.320 40 G CA -0.894 44.176 45.100 -0.049 0.000 0.860 40 G HN -0.029 8.216 8.290 -0.074 0.000 0.538 41 P HA 0.220 4.637 4.420 -0.005 0.000 0.270 41 P C -0.626 176.660 177.300 -0.024 0.000 1.227 41 P CA -0.564 62.541 63.100 0.009 0.000 0.788 41 P CB 0.685 32.424 31.700 0.064 0.000 0.926 42 S N -2.880 112.762 115.700 -0.095 0.000 2.481 42 S HA -0.252 4.137 4.470 -0.135 0.000 0.231 42 S C 0.445 174.893 174.600 -0.253 0.000 0.996 42 S CA 2.002 60.079 58.200 -0.205 0.000 0.942 42 S CB 0.247 63.258 63.200 -0.315 0.000 0.768 42 S HN 0.130 8.390 8.310 -0.084 0.000 0.520 43 H N -1.798 117.305 119.070 0.055 0.000 2.740 43 H HA 0.147 4.743 4.556 0.066 0.000 0.265 43 H C -0.497 174.886 175.328 0.090 0.000 0.978 43 H CA 0.574 56.659 56.048 0.062 0.000 1.198 43 H CB 0.839 30.624 29.762 0.038 0.000 1.467 43 H HN -0.153 8.087 8.280 0.010 0.046 0.511 44 K N 0.628 121.151 120.400 0.204 0.000 3.253 44 K HA 0.228 4.743 4.320 0.324 0.000 0.174 44 K C -1.363 175.388 176.600 0.251 0.000 1.071 44 K CA -0.960 55.484 56.287 0.262 0.000 0.836 44 K CB 0.631 33.260 32.500 0.214 0.000 0.922 44 K HN -0.120 8.101 8.250 0.147 0.117 0.565 45 S N 0.090 115.923 115.700 0.222 0.000 2.601 45 S HA 0.302 4.920 4.470 -0.043 -0.174 0.271 45 S C -0.747 173.836 174.600 -0.028 0.000 1.305 45 S CA -0.653 57.565 58.200 0.031 0.000 1.022 45 S CB 1.450 64.600 63.200 -0.083 0.000 0.940 45 S HN -0.315 8.158 8.310 0.272 0.000 0.525 46 L N 0.112 121.204 121.223 -0.219 0.000 2.365 46 L HA 0.814 5.212 4.340 -0.252 -0.209 0.273 46 L C -1.134 175.578 176.870 -0.264 0.000 1.000 46 L CA -1.332 53.361 54.840 -0.246 0.000 0.819 46 L CB 3.450 45.359 42.059 -0.249 0.000 1.284 46 L HN 0.695 8.680 8.230 -0.231 0.107 0.418 47 F N 1.322 121.254 119.950 -0.030 0.000 2.450 47 F HA 0.562 5.250 4.527 0.018 -0.151 0.332 47 F C -1.013 174.830 175.800 0.072 0.000 1.093 47 F CA -1.241 56.780 58.000 0.035 0.000 1.003 47 F CB 2.873 41.912 39.000 0.065 0.000 1.151 47 F HN 0.543 8.922 8.300 0.309 0.107 0.474 48 Q N 2.292 122.209 119.800 0.195 0.000 2.305 48 Q HA 0.485 4.956 4.340 0.218 0.000 0.271 48 Q C -1.559 174.501 176.000 0.100 0.000 1.046 48 Q CA -1.377 54.516 55.803 0.149 0.000 0.798 48 Q CB 4.483 33.260 28.738 0.065 0.000 1.286 48 Q HN 0.921 9.274 8.270 0.138 0.000 0.435 49 S N 7.928 123.694 115.700 0.111 0.000 2.454 49 S HA 0.754 5.298 4.470 -0.125 -0.149 0.306 49 S C -0.975 173.643 174.600 0.030 0.000 1.100 49 S CA -0.743 57.478 58.200 0.036 0.000 1.087 49 S CB 2.292 65.615 63.200 0.206 0.000 1.019 49 S HN 0.870 9.278 8.310 0.162 0.000 0.480 50 T N 8.271 122.774 114.554 -0.084 0.000 2.809 50 T HA 0.508 5.098 4.350 0.079 -0.192 0.284 50 T C -1.425 173.306 174.700 0.051 0.000 0.992 50 T CA -0.431 61.671 62.100 0.003 0.000 0.957 50 T CB 1.725 70.574 68.868 -0.031 0.000 0.942 50 T HN 0.898 8.971 8.240 -0.278 0.000 0.439 51 V N 9.100 129.132 119.914 0.197 0.000 2.347 51 V HA 0.500 4.973 4.120 0.255 -0.200 0.280 51 V C -1.346 174.876 176.094 0.213 0.000 1.021 51 V CA -1.288 61.177 62.300 0.275 0.000 0.847 51 V CB 1.397 33.458 31.823 0.397 0.000 0.990 51 V HN 0.935 9.263 8.190 0.230 0.000 0.444 52 I N 8.252 128.877 120.570 0.092 0.000 2.330 52 I HA 0.449 4.796 4.170 -0.025 -0.192 0.289 52 I C -1.823 174.295 176.117 0.002 0.000 1.001 52 I CA -1.080 60.228 61.300 0.013 0.000 1.193 52 I CB 1.601 39.588 38.000 -0.023 0.000 1.345 52 I HN 0.898 9.153 8.210 0.075 0.000 0.461 53 L N 8.626 129.866 121.223 0.029 0.000 2.404 53 L HA 0.533 4.864 4.340 -0.015 0.000 0.272 53 L C -1.119 175.767 176.870 0.028 0.000 0.980 53 L CA -1.107 53.761 54.840 0.047 0.000 0.836 53 L CB 3.261 45.425 42.059 0.175 0.000 1.238 53 L HN 0.941 9.057 8.230 -0.018 0.103 0.408 54 D N 7.624 128.028 120.400 0.006 0.000 2.723 54 D HA -0.337 4.303 4.640 0.000 0.000 0.236 54 D C 0.224 176.513 176.300 -0.019 0.000 1.138 54 D CA 0.776 54.779 54.000 0.005 0.000 0.676 54 D CB -0.600 40.220 40.800 0.033 0.000 1.069 54 D HN 0.807 9.172 8.370 -0.008 0.000 0.430 55 G N -4.811 103.966 108.800 -0.038 0.000 2.225 55 G HA2 -0.403 3.527 3.960 -0.050 0.000 0.254 55 G HA3 -0.403 3.531 3.960 -0.044 0.000 0.254 55 G C -0.775 174.068 174.900 -0.096 0.000 0.988 55 G CA 0.044 45.111 45.100 -0.054 0.000 0.625 55 G HN -0.097 8.158 8.290 -0.035 0.014 0.527 56 V N 3.596 123.431 119.914 -0.131 0.000 2.406 56 V HA -0.075 3.901 4.120 -0.240 0.000 0.272 56 V C -1.518 174.298 176.094 -0.463 0.000 1.043 56 V CA -0.311 61.823 62.300 -0.276 0.000 0.915 56 V CB 0.653 32.309 31.823 -0.278 0.000 0.988 56 V HN -0.209 7.708 8.190 -0.085 0.222 0.466 57 R N 7.289 127.526 120.500 -0.438 0.000 2.312 57 R HA 0.238 4.550 4.340 -0.247 -0.120 0.311 57 R C -0.936 175.093 176.300 -0.452 0.000 1.004 57 R CA -0.647 55.251 56.100 -0.337 0.000 0.902 57 R CB 1.713 31.922 30.300 -0.152 0.000 1.073 57 R HN 0.443 8.507 8.270 -0.343 0.000 0.457 58 Y N 6.924 127.249 120.300 0.042 0.000 2.388 58 Y HA 0.156 4.737 4.550 0.052 0.000 0.328 58 Y C -1.411 174.526 175.900 0.062 0.000 0.963 58 Y CA -1.679 56.456 58.100 0.058 0.000 1.240 58 Y CB 0.720 39.228 38.460 0.079 0.000 1.118 58 Y HN 0.911 9.087 8.280 0.012 0.110 0.484 59 N N 4.530 123.332 118.700 0.169 0.000 2.479 59 N HA 0.360 5.305 4.740 0.116 -0.135 0.285 59 N C -0.257 175.343 175.510 0.151 0.000 1.075 59 N CA -0.645 52.480 53.050 0.125 0.000 0.967 59 N CB 2.238 40.769 38.487 0.072 0.000 1.137 59 N HN 0.198 8.664 8.380 0.145 0.000 0.472 60 S N 3.282 119.077 115.700 0.158 0.000 2.617 60 S HA -0.032 4.557 4.470 0.200 0.000 0.259 60 S C 0.071 174.793 174.600 0.204 0.000 1.301 60 S CA -0.217 58.104 58.200 0.202 0.000 0.984 60 S CB 1.546 64.883 63.200 0.228 0.000 0.954 60 S HN 0.253 8.648 8.310 0.142 0.000 0.572 61 L N -0.020 121.376 121.223 0.289 0.000 2.395 61 L HA 0.320 4.701 4.340 0.068 0.000 0.269 61 L C -1.245 175.634 176.870 0.016 0.000 1.133 61 L CA -1.764 53.156 54.840 0.133 0.000 0.812 61 L CB -0.993 41.111 42.059 0.076 0.000 1.125 61 L HN -0.141 8.340 8.230 0.418 0.000 0.452 62 P HA 0.084 4.452 4.420 -0.086 0.000 0.278 62 P C 0.291 177.347 177.300 -0.406 0.000 1.258 62 P CA -0.419 62.579 63.100 -0.170 0.000 0.811 62 P CB 0.631 32.266 31.700 -0.108 0.000 1.063 63 G N -1.675 106.904 108.800 -0.368 0.000 2.140 63 G HA2 -0.302 3.408 3.960 -0.416 0.000 0.211 63 G HA3 -0.302 3.431 3.960 -0.379 0.000 0.211 63 G C -1.061 173.510 174.900 -0.547 0.000 1.013 63 G CA -0.290 44.545 45.100 -0.443 0.000 0.705 63 G HN 0.306 8.443 8.290 -0.254 0.000 0.508 64 F N -0.977 118.841 119.950 -0.221 0.000 2.421 64 F HA 0.213 4.732 4.527 -0.012 0.000 0.337 64 F C -0.579 175.111 175.800 -0.184 0.000 1.105 64 F CA -2.282 55.655 58.000 -0.106 0.000 1.049 64 F CB 1.763 40.777 39.000 0.024 0.000 1.139 64 F HN -0.702 7.486 8.300 -0.186 0.000 0.479 65 F N 0.782 120.959 119.950 0.378 0.000 2.772 65 F HA 0.245 5.059 4.527 0.478 0.000 0.302 65 F C -0.967 174.945 175.800 0.187 0.000 1.136 65 F CA -0.671 57.532 58.000 0.338 0.000 1.322 65 F CB 0.730 39.856 39.000 0.210 0.000 0.967 65 F HN 0.218 8.851 8.300 0.556 0.000 0.513 66 N N -0.778 117.961 118.700 0.064 0.000 2.371 66 N HA 0.127 4.475 4.740 -0.653 0.000 0.280 66 N C -0.202 174.874 175.510 -0.724 0.000 1.084 66 N CA -0.639 52.159 53.050 -0.420 0.000 0.892 66 N CB 2.594 40.987 38.487 -0.156 0.000 1.653 66 N HN -0.845 7.578 8.380 0.205 0.080 0.480 67 R N 4.549 124.389 120.500 -1.099 0.000 2.096 67 R HA -0.358 3.697 4.340 -0.476 0.000 0.235 67 R C 1.520 177.657 176.300 -0.272 0.000 1.127 67 R CA 3.863 59.589 56.100 -0.625 0.000 0.968 67 R CB 0.154 30.217 30.300 -0.395 0.000 0.861 67 R HN 0.589 8.157 8.270 -1.172 0.000 0.440 68 K N -0.657 119.579 120.400 -0.273 0.000 2.057 68 K HA -0.243 3.967 4.320 -0.184 0.000 0.207 68 K C 2.106 178.555 176.600 -0.253 0.000 1.049 68 K CA 3.507 59.666 56.287 -0.212 0.000 0.931 68 K CB -0.508 31.885 32.500 -0.179 0.000 0.714 68 K HN -0.333 7.876 8.250 -0.312 -0.147 0.440 69 A N -1.111 121.519 122.820 -0.317 0.000 1.877 69 A HA -0.142 3.930 4.320 -0.413 0.000 0.216 69 A C 2.001 179.073 177.584 -0.853 0.000 1.186 69 A CA 2.870 54.596 52.037 -0.518 0.000 0.620 69 A CB -0.811 17.920 19.000 -0.448 0.000 0.822 69 A HN 0.060 8.040 8.150 -0.284 0.000 0.443 70 A N -1.719 120.734 122.820 -0.613 0.000 1.902 70 A HA -0.354 3.599 4.320 -0.611 0.000 0.217 70 A C 1.581 179.089 177.584 -0.127 0.000 1.181 70 A CA 2.921 54.750 52.037 -0.347 0.000 0.623 70 A CB -0.636 18.410 19.000 0.076 0.000 0.818 70 A HN -0.127 7.787 8.150 -0.394 0.000 0.443 71 E N -0.824 119.339 120.200 -0.063 0.000 2.051 71 E HA -0.511 3.985 4.350 0.244 0.000 0.192 71 E C 2.397 178.967 176.600 -0.050 0.000 0.991 71 E CA 3.227 59.650 56.400 0.038 0.000 0.799 71 E CB -0.142 29.519 29.700 -0.064 0.000 0.748 71 E HN -0.158 8.060 8.360 -0.113 0.073 0.449 72 Q N -1.137 118.575 119.800 -0.147 0.000 2.084 72 Q HA -0.421 3.855 4.340 -0.107 0.000 0.202 72 Q C 2.395 178.343 176.000 -0.086 0.000 0.978 72 Q CA 3.326 59.051 55.803 -0.130 0.000 0.844 72 Q CB -0.178 28.464 28.738 -0.161 0.000 0.898 72 Q HN 0.151 8.299 8.270 -0.203 0.000 0.426 73 S N -0.127 115.496 115.700 -0.129 0.000 2.359 73 S HA -0.374 4.125 4.470 0.049 0.000 0.224 73 S C 1.660 176.304 174.600 0.074 0.000 1.035 73 S CA 3.219 61.422 58.200 0.006 0.000 1.018 73 S CB -0.351 62.905 63.200 0.093 0.000 0.876 73 S HN -0.319 7.820 8.310 -0.284 0.000 0.448 74 A N 0.854 123.727 122.820 0.088 0.000 1.883 74 A HA -0.367 4.050 4.320 0.162 0.000 0.217 74 A C 1.635 179.276 177.584 0.096 0.000 1.186 74 A CA 3.136 55.258 52.037 0.141 0.000 0.624 74 A CB -0.722 18.403 19.000 0.209 0.000 0.822 74 A HN -0.088 8.097 8.150 0.057 0.000 0.444 75 A N -2.042 120.811 122.820 0.054 0.000 1.902 75 A HA -0.319 4.014 4.320 0.023 0.000 0.217 75 A C 2.067 179.640 177.584 -0.019 0.000 1.181 75 A CA 2.987 55.029 52.037 0.009 0.000 0.623 75 A CB -0.799 18.185 19.000 -0.028 0.000 0.818 75 A HN -0.002 8.104 8.150 0.043 0.070 0.443 76 E N -0.964 119.235 120.200 -0.001 0.000 2.077 76 E HA -0.294 4.055 4.350 -0.001 0.000 0.193 76 E C 2.314 178.917 176.600 0.005 0.000 0.989 76 E CA 2.530 58.934 56.400 0.007 0.000 0.800 76 E CB -0.383 29.334 29.700 0.028 0.000 0.746 76 E HN -0.159 8.127 8.360 0.006 0.077 0.452 77 V N -0.135 119.794 119.914 0.025 0.000 2.295 77 V HA -0.566 3.591 4.120 0.061 0.000 0.246 77 V C 1.804 177.842 176.094 -0.094 0.000 1.049 77 V CA 4.480 66.805 62.300 0.041 0.000 1.024 77 V CB -0.244 31.660 31.823 0.134 0.000 0.648 77 V HN -0.039 8.180 8.190 0.049 0.000 0.447 78 A N -0.701 121.933 122.820 -0.310 0.000 1.902 78 A HA -0.333 2.925 4.320 -1.770 0.000 0.217 78 A C 1.838 179.203 177.584 -0.365 0.000 1.181 78 A CA 3.180 54.719 52.037 -0.830 0.000 0.623 78 A CB -0.490 18.080 19.000 -0.716 0.000 0.818 78 A HN -0.221 7.829 8.150 -0.167 0.000 0.443 79 L N -1.633 119.505 121.223 -0.142 0.000 2.056 79 L HA -0.291 4.060 4.340 0.019 0.000 0.207 79 L C 1.985 178.854 176.870 -0.002 0.000 1.078 79 L CA 2.695 57.522 54.840 -0.022 0.000 0.749 79 L CB -0.315 41.753 42.059 0.015 0.000 0.901 79 L HN -0.058 8.009 8.230 -0.119 0.091 0.433 80 R N -1.283 119.214 120.500 -0.006 0.000 2.081 80 R HA -0.418 3.939 4.340 0.027 0.000 0.235 80 R C 2.567 178.887 176.300 0.034 0.000 1.131 80 R CA 4.185 60.298 56.100 0.022 0.000 0.960 80 R CB -0.249 30.072 30.300 0.034 0.000 0.856 80 R HN 0.214 8.472 8.270 -0.020 0.000 0.436 81 E N -1.085 119.137 120.200 0.037 0.000 2.204 81 E HA -0.230 4.179 4.350 0.099 0.000 0.194 81 E C 2.501 179.149 176.600 0.081 0.000 0.989 81 E CA 2.364 58.823 56.400 0.098 0.000 0.824 81 E CB -0.552 29.299 29.700 0.251 0.000 0.756 81 E HN -0.239 8.119 8.360 -0.003 0.000 0.477 82 L N 0.944 122.191 121.223 0.040 0.000 2.056 82 L HA -0.136 4.249 4.340 0.073 0.000 0.207 82 L C 1.696 178.586 176.870 0.033 0.000 1.078 82 L CA 2.613 57.486 54.840 0.055 0.000 0.749 82 L CB -0.374 41.732 42.059 0.078 0.000 0.901 82 L HN -0.207 7.908 8.230 -0.010 0.109 0.433 83 A N -1.676 121.162 122.820 0.030 0.000 1.972 83 A HA -0.292 4.033 4.320 0.009 0.000 0.219 83 A C 1.696 179.289 177.584 0.016 0.000 1.169 83 A CA 2.672 54.720 52.037 0.019 0.000 0.635 83 A CB -0.738 18.276 19.000 0.023 0.000 0.810 83 A HN -0.038 8.057 8.150 0.032 0.074 0.446 84 K N -1.936 118.480 120.400 0.027 0.000 2.057 84 K HA -0.274 4.058 4.320 0.020 0.000 0.206 84 K C 2.023 178.633 176.600 0.017 0.000 1.050 84 K CA 2.110 58.412 56.287 0.026 0.000 0.935 84 K CB 0.183 32.707 32.500 0.040 0.000 0.715 84 K HN -0.193 7.984 8.250 0.036 0.095 0.439 85 S N -2.305 113.407 115.700 0.020 0.000 2.489 85 S HA -0.076 4.396 4.470 0.002 0.000 0.228 85 S C 0.885 175.470 174.600 -0.024 0.000 0.995 85 S CA 1.064 59.265 58.200 0.003 0.000 0.934 85 S CB 0.314 63.522 63.200 0.013 0.000 0.771 85 S HN -0.465 7.781 8.310 0.033 0.085 0.522 86 S N 0.000 115.686 115.700 -0.024 0.000 0.000 86 S HA 0.000 4.430 4.470 -0.067 0.000 0.000 86 S CA 0.000 58.176 58.200 -0.041 0.000 0.000 86 S CB 0.000 63.181 63.200 -0.032 0.000 0.000 86 S HN 0.000 8.160 8.310 -0.007 0.146 0.000