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 2ko2_1_A DATA FIRST_RESID 13 DATA SEQUENCE MRIYKGVIQA IQKSDEGHPF RAYLESEVAI SEELVQKYSN SALGHVNSTI DATA SEQUENCE KELRRLFLVD DLVDSLK 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 13 M HA 0.000 4.547 4.480 0.112 0.000 0.227 13 M C 0.000 176.442 176.300 0.237 0.000 1.140 13 M CA 0.000 55.379 55.300 0.132 0.000 0.988 13 M CB 0.000 32.658 32.600 0.096 0.000 1.302 14 R N 1.025 121.626 120.500 0.168 0.000 2.204 14 R HA -0.365 4.055 4.340 0.132 0.000 0.253 14 R C 1.462 177.779 176.300 0.030 0.000 1.172 14 R CA 3.356 59.518 56.100 0.103 0.000 0.994 14 R CB -0.546 29.776 30.300 0.036 0.000 0.874 14 R HN 0.362 8.705 8.270 0.120 0.000 0.462 15 I N -2.803 117.815 120.570 0.081 0.000 2.113 15 I HA -0.597 3.584 4.170 0.018 0.000 0.242 15 I C 1.708 177.844 176.117 0.032 0.000 1.057 15 I CA 3.210 64.543 61.300 0.056 0.000 1.314 15 I CB -1.180 36.875 38.000 0.090 0.000 1.022 15 I HN -0.538 7.677 8.210 0.104 0.057 0.408 16 Y N -0.796 119.511 120.300 0.011 0.000 2.114 16 Y HA -0.559 4.000 4.550 0.016 0.000 0.282 16 Y C 1.423 177.319 175.900 -0.006 0.000 1.165 16 Y CA 3.148 61.253 58.100 0.008 0.000 1.148 16 Y CB -1.123 37.343 38.460 0.010 0.000 0.972 16 Y HN -0.062 8.417 8.280 0.328 -0.003 0.504 17 K N -0.429 119.202 120.400 -1.283 0.000 2.097 17 K HA -0.299 3.312 4.320 -1.182 0.000 0.205 17 K C 3.003 179.338 176.600 -0.440 0.000 1.050 17 K CA 2.368 58.023 56.287 -1.053 0.000 0.938 17 K CB -0.480 31.540 32.500 -0.799 0.000 0.718 17 K HN -0.516 7.034 8.250 -1.022 0.087 0.442 18 G N -0.594 108.036 108.800 -0.284 0.000 2.421 18 G HA2 -0.159 3.687 3.960 -0.189 0.000 0.217 18 G HA3 -0.159 3.720 3.960 -0.135 0.000 0.217 18 G C 1.365 176.147 174.900 -0.197 0.000 1.143 18 G CA 1.750 46.736 45.100 -0.190 0.000 0.784 18 G HN 0.496 8.394 8.290 -0.260 0.237 0.541 19 V N 2.889 122.707 119.914 -0.159 0.000 2.867 19 V HA -0.312 3.723 4.120 -0.141 0.000 0.260 19 V C 1.471 177.449 176.094 -0.193 0.000 1.099 19 V CA 2.487 64.707 62.300 -0.133 0.000 1.122 19 V CB -0.453 31.358 31.823 -0.019 0.000 0.708 19 V HN 0.623 8.489 8.190 -0.151 0.233 0.490 20 I N 0.542 120.996 120.570 -0.195 0.000 2.315 20 I HA -0.563 3.533 4.170 -0.124 0.000 0.251 20 I C 1.436 177.434 176.117 -0.199 0.000 1.125 20 I CA 2.521 63.719 61.300 -0.169 0.000 1.392 20 I CB -1.375 36.523 38.000 -0.171 0.000 1.065 20 I HN -0.642 7.257 8.210 -0.221 0.178 0.424 21 Q N -0.657 118.987 119.800 -0.260 0.000 2.217 21 Q HA -0.364 4.090 4.340 -0.224 -0.248 0.209 21 Q C 2.718 178.495 176.000 -0.373 0.000 0.988 21 Q CA 3.164 58.783 55.803 -0.306 0.000 0.878 21 Q CB -0.502 27.975 28.738 -0.435 0.000 0.909 21 Q HN -0.088 7.887 8.270 -0.262 0.138 0.424 22 A N -1.098 121.409 122.820 -0.523 0.000 1.897 22 A HA -0.210 3.593 4.320 -0.861 0.000 0.215 22 A C 1.522 178.953 177.584 -0.254 0.000 1.181 22 A CA 2.882 54.503 52.037 -0.692 0.000 0.620 22 A CB -0.446 17.964 19.000 -0.984 0.000 0.821 22 A HN 0.177 7.895 8.150 -0.469 0.151 0.443 23 I N -2.148 118.343 120.570 -0.132 0.000 2.179 23 I HA -0.627 3.603 4.170 0.100 0.000 0.242 23 I C 1.635 177.750 176.117 -0.004 0.000 1.088 23 I CA 3.516 64.817 61.300 0.001 0.000 1.357 23 I CB 0.158 38.157 38.000 -0.001 0.000 1.051 23 I HN -0.865 7.162 8.210 -0.170 0.081 0.409 24 Q N -1.771 117.996 119.800 -0.054 0.000 2.119 24 Q HA -0.242 4.090 4.340 -0.013 0.000 0.201 24 Q C 2.021 178.007 176.000 -0.023 0.000 0.972 24 Q CA 2.458 58.239 55.803 -0.036 0.000 0.847 24 Q CB -0.006 28.698 28.738 -0.057 0.000 0.903 24 Q HN 0.502 8.599 8.270 -0.095 0.116 0.433 25 K N 2.503 122.870 120.400 -0.055 0.000 3.256 25 K HA -0.059 4.306 4.320 -0.017 -0.055 0.285 25 K C -0.153 176.453 176.600 0.009 0.000 1.086 25 K CA -0.077 56.191 56.287 -0.033 0.000 1.125 25 K CB -2.014 30.446 32.500 -0.066 0.000 1.292 25 K HN -0.369 7.818 8.250 -0.106 0.000 0.312 26 S N -0.562 115.166 115.700 0.046 0.000 2.584 26 S HA -0.283 4.292 4.470 0.175 0.000 0.240 26 S C 0.059 174.696 174.600 0.061 0.000 0.975 26 S CA 2.769 61.035 58.200 0.110 0.000 0.949 26 S CB -0.115 63.162 63.200 0.128 0.000 0.761 26 S HN 0.525 8.754 8.310 0.035 0.102 0.536 27 D N -3.014 117.399 120.400 0.021 0.000 2.349 27 D HA 0.050 4.691 4.640 0.003 0.000 0.214 27 D C 0.256 176.544 176.300 -0.020 0.000 1.063 27 D CA 0.391 54.392 54.000 0.003 0.000 0.847 27 D CB -0.750 40.057 40.800 0.011 0.000 0.933 27 D HN -0.016 8.224 8.370 0.019 0.141 0.513 28 E N -1.257 118.926 120.200 -0.028 0.000 2.585 28 E HA 0.159 4.502 4.350 -0.012 0.000 0.206 28 E C 0.130 176.672 176.600 -0.098 0.000 1.007 28 E CA -0.806 55.584 56.400 -0.017 0.000 1.028 28 E CB -0.968 28.771 29.700 0.065 0.000 1.087 28 E HN 0.115 8.273 8.360 -0.019 0.190 0.455 29 G N -0.297 108.349 108.800 -0.256 0.000 2.136 29 G HA2 -0.430 3.096 3.960 -0.723 0.000 0.242 29 G HA3 -0.430 3.317 3.960 -0.354 0.000 0.242 29 G C -0.368 173.995 174.900 -0.895 0.000 0.989 29 G CA 0.297 45.057 45.100 -0.566 0.000 0.682 29 G HN -0.182 7.903 8.290 -0.214 0.077 0.522 30 H N -4.271 114.802 119.070 0.005 0.000 2.315 30 H HA -0.364 4.213 4.556 0.035 0.000 0.324 30 H C -2.620 172.591 175.328 -0.195 0.000 0.996 30 H CA -1.596 54.466 56.048 0.025 0.000 1.090 30 H CB -2.383 27.466 29.762 0.145 0.000 1.580 30 H HN -0.381 7.737 8.280 -0.198 0.043 0.374 31 P HA 0.111 3.987 4.420 -0.906 0.000 0.293 31 P C -1.636 175.488 177.300 -0.292 0.000 1.300 31 P CA -0.594 62.257 63.100 -0.416 0.000 0.792 31 P CB 0.796 32.469 31.700 -0.045 0.000 0.925 32 F N 3.028 123.092 119.950 0.190 0.000 2.536 32 F HA 0.038 4.640 4.527 0.124 0.000 0.278 32 F C 1.322 177.225 175.800 0.171 0.000 0.945 32 F CA 0.833 58.920 58.000 0.146 0.000 1.244 32 F CB -0.403 38.650 39.000 0.089 0.000 1.118 32 F HN 0.016 7.144 8.300 -1.953 0.000 0.725 33 R N 0.846 121.574 120.500 0.381 0.000 2.092 33 R HA -0.285 4.224 4.340 0.282 0.000 0.231 33 R C 1.345 177.773 176.300 0.214 0.000 1.119 33 R CA 2.522 58.795 56.100 0.289 0.000 0.970 33 R CB -1.207 29.261 30.300 0.280 0.000 0.864 33 R HN 0.170 8.745 8.270 0.509 0.000 0.440 34 A N -0.683 122.216 122.820 0.132 0.000 1.930 34 A HA -0.144 4.275 4.320 0.165 0.000 0.217 34 A C 1.927 179.555 177.584 0.074 0.000 1.175 34 A CA 2.362 54.462 52.037 0.105 0.000 0.627 34 A CB -1.252 17.766 19.000 0.030 0.000 0.815 34 A HN 0.186 8.357 8.150 0.036 0.000 0.443 35 Y N -1.984 118.339 120.300 0.039 0.000 2.293 35 Y HA -0.315 4.278 4.550 0.071 0.000 0.291 35 Y C 2.125 178.070 175.900 0.075 0.000 1.137 35 Y CA 3.102 61.239 58.100 0.062 0.000 1.202 35 Y CB 0.022 38.515 38.460 0.055 0.000 0.990 35 Y HN -0.211 8.124 8.280 0.252 0.096 0.537 36 L N -2.532 118.833 121.223 0.238 0.000 2.083 36 L HA -0.396 4.053 4.340 0.183 0.000 0.209 36 L C 1.784 178.719 176.870 0.109 0.000 1.083 36 L CA 2.894 57.840 54.840 0.176 0.000 0.752 36 L CB -0.876 41.289 42.059 0.176 0.000 0.899 36 L HN -0.526 7.740 8.230 0.254 0.117 0.433 37 E N -1.628 118.621 120.200 0.081 0.000 2.070 37 E HA -0.390 3.977 4.350 0.028 0.000 0.197 37 E C 2.276 178.857 176.600 -0.032 0.000 1.004 37 E CA 3.082 59.490 56.400 0.014 0.000 0.805 37 E CB -0.702 28.977 29.700 -0.035 0.000 0.744 37 E HN -0.459 7.952 8.360 0.107 0.013 0.451 38 S N -3.346 112.318 115.700 -0.060 0.000 2.481 38 S HA -0.132 4.241 4.470 -0.162 0.000 0.231 38 S C 1.180 175.750 174.600 -0.050 0.000 0.996 38 S CA 2.109 60.231 58.200 -0.130 0.000 0.942 38 S CB -0.128 62.917 63.200 -0.258 0.000 0.768 38 S HN -0.554 7.725 8.310 -0.051 0.000 0.520 39 E N 1.411 121.636 120.200 0.042 0.000 2.333 39 E HA -0.197 4.211 4.350 0.097 0.000 0.198 39 E C 1.734 178.360 176.600 0.043 0.000 1.007 39 E CA 1.915 58.361 56.400 0.077 0.000 0.845 39 E CB -0.631 29.137 29.700 0.113 0.000 0.766 39 E HN -0.410 7.811 8.360 0.063 0.176 0.507 40 V N -0.326 119.598 119.914 0.017 0.000 2.283 40 V HA -0.347 3.788 4.120 0.024 0.000 0.243 40 V C 1.070 177.162 176.094 -0.002 0.000 1.039 40 V CA 3.775 66.081 62.300 0.009 0.000 1.016 40 V CB 0.040 31.862 31.823 -0.002 0.000 0.650 40 V HN -0.769 7.368 8.190 0.006 0.057 0.449 41 A N -3.493 119.311 122.820 -0.028 0.000 2.167 41 A HA -0.162 4.147 4.320 -0.018 0.000 0.214 41 A C 0.927 178.503 177.584 -0.012 0.000 1.151 41 A CA 1.881 53.900 52.037 -0.030 0.000 0.735 41 A CB -0.287 18.676 19.000 -0.061 0.000 0.802 41 A HN -0.421 7.701 8.150 -0.047 0.000 0.467 42 I N -2.651 117.920 120.570 0.002 0.000 2.927 42 I HA -0.309 3.890 4.170 0.049 0.000 0.268 42 I C 1.016 177.166 176.117 0.055 0.000 1.153 42 I CA 1.734 63.061 61.300 0.045 0.000 1.459 42 I CB 0.388 38.436 38.000 0.081 0.000 1.149 42 I HN -0.676 7.361 8.210 -0.004 0.170 0.443 43 S N 0.273 116.002 115.700 0.048 0.000 2.511 43 S HA -0.552 3.946 4.470 0.060 0.008 0.282 43 S C 1.252 175.882 174.600 0.049 0.000 1.179 43 S CA 2.916 61.146 58.200 0.050 0.000 1.125 43 S CB -0.354 62.869 63.200 0.039 0.000 1.035 43 S HN 0.186 8.319 8.310 0.040 0.201 0.452 44 E N 2.288 122.513 120.200 0.042 0.000 2.033 44 E HA -0.204 4.167 4.350 0.035 0.000 0.199 44 E C 0.263 176.891 176.600 0.046 0.000 1.011 44 E CA 2.092 58.516 56.400 0.039 0.000 0.815 44 E CB 0.177 29.897 29.700 0.033 0.000 0.755 44 E HN 0.208 8.561 8.360 0.037 0.029 0.451 45 E N -3.000 117.234 120.200 0.057 0.000 2.281 45 E HA 0.295 4.679 4.350 0.056 0.000 0.266 45 E C -0.711 175.942 176.600 0.089 0.000 0.893 45 E CA -1.388 55.050 56.400 0.064 0.000 0.798 45 E CB 1.082 30.817 29.700 0.059 0.000 1.245 45 E HN -0.009 8.388 8.360 0.061 0.000 0.410 46 L N 5.435 126.707 121.223 0.081 0.000 1.988 46 L HA -0.187 4.230 4.340 0.128 0.000 0.207 46 L C 0.876 177.832 176.870 0.143 0.000 1.071 46 L CA 3.433 58.331 54.840 0.097 0.000 0.744 46 L CB 0.265 42.345 42.059 0.035 0.000 0.893 46 L HN 0.686 8.953 8.230 0.062 0.000 0.433 47 V N -6.035 113.945 119.914 0.110 0.000 2.453 47 V HA -0.340 3.930 4.120 0.250 0.000 0.247 47 V C 1.636 177.848 176.094 0.197 0.000 1.048 47 V CA 3.307 65.711 62.300 0.173 0.000 1.049 47 V CB -0.991 30.892 31.823 0.100 0.000 0.672 47 V HN -0.226 8.005 8.190 0.069 0.000 0.457 48 Q N 1.244 121.122 119.800 0.128 0.000 2.016 48 Q HA -0.321 4.067 4.340 0.080 0.000 0.200 48 Q C 1.858 177.922 176.000 0.106 0.000 0.978 48 Q CA 3.384 59.245 55.803 0.096 0.000 0.833 48 Q CB -0.564 28.215 28.738 0.068 0.000 0.895 48 Q HN 0.171 8.505 8.270 0.106 0.000 0.427 49 K N -0.604 119.877 120.400 0.136 0.000 2.097 49 K HA -0.238 4.141 4.320 0.099 0.000 0.205 49 K C 2.224 178.949 176.600 0.209 0.000 1.050 49 K CA 2.012 58.387 56.287 0.147 0.000 0.938 49 K CB -0.569 32.019 32.500 0.146 0.000 0.718 49 K HN -0.698 7.634 8.250 0.136 0.000 0.442 50 Y N 0.776 121.156 120.300 0.133 0.000 2.097 50 Y HA -0.295 4.349 4.550 0.157 0.000 0.282 50 Y C 1.660 177.561 175.900 0.002 0.000 1.152 50 Y CA 3.035 61.190 58.100 0.092 0.000 1.136 50 Y CB -0.296 38.206 38.460 0.071 0.000 0.975 50 Y HN -0.553 7.931 8.280 0.362 0.013 0.498 51 S N -2.723 112.869 115.700 -0.179 0.000 2.387 51 S HA -0.310 3.847 4.470 -0.521 0.000 0.226 51 S C 2.413 176.917 174.600 -0.160 0.000 1.026 51 S CA 2.749 60.791 58.200 -0.265 0.000 0.972 51 S CB 0.014 63.177 63.200 -0.062 0.000 0.814 51 S HN -0.264 8.113 8.310 0.111 0.000 0.477 52 N N 1.584 120.249 118.700 -0.058 0.000 2.124 52 N HA -0.095 4.622 4.740 -0.039 0.000 0.188 52 N C 1.929 177.426 175.510 -0.023 0.000 1.045 52 N CA 2.455 55.488 53.050 -0.029 0.000 0.846 52 N CB 0.448 38.940 38.487 0.008 0.000 1.020 52 N HN -0.065 8.309 8.380 -0.010 0.000 0.432 53 S N 2.228 117.943 115.700 0.024 0.000 3.227 53 S HA 0.050 4.535 4.470 0.026 0.000 0.249 53 S C -1.191 173.455 174.600 0.077 0.000 1.322 53 S CA -0.590 57.644 58.200 0.057 0.000 1.253 53 S CB -1.951 61.304 63.200 0.091 0.000 1.076 53 S HN 0.063 8.301 8.310 0.050 0.102 0.471 54 A N 1.523 124.315 122.820 -0.046 0.000 2.084 54 A HA -0.178 3.997 4.320 -0.243 0.000 0.221 54 A C 0.362 177.928 177.584 -0.030 0.000 1.161 54 A CA 2.474 54.436 52.037 -0.126 0.000 0.653 54 A CB -0.229 18.668 19.000 -0.171 0.000 0.802 54 A HN -0.046 7.945 8.150 -0.068 0.117 0.457 55 L N -1.674 119.553 121.223 0.007 0.000 2.121 55 L HA 0.043 4.386 4.340 0.005 0.000 0.200 55 L C 2.252 179.149 176.870 0.045 0.000 1.077 55 L CA 2.657 57.506 54.840 0.015 0.000 0.766 55 L CB -0.624 41.434 42.059 -0.002 0.000 0.931 55 L HN -0.348 7.833 8.230 0.003 0.052 0.452 56 G N -0.820 108.006 108.800 0.043 0.000 2.606 56 G HA2 -0.382 3.573 3.960 -0.007 0.000 0.223 56 G HA3 -0.382 3.579 3.960 0.003 0.000 0.223 56 G C 1.404 176.305 174.900 0.002 0.000 1.106 56 G CA 2.424 47.531 45.100 0.013 0.000 0.745 56 G HN 0.306 8.618 8.290 0.037 0.000 0.597 57 H N 0.862 119.908 119.070 -0.041 0.000 2.518 57 H HA -0.253 4.267 4.556 -0.060 0.000 0.292 57 H C 1.996 177.281 175.328 -0.072 0.000 1.068 57 H CA 2.852 58.866 56.048 -0.057 0.000 1.275 57 H CB 0.106 29.838 29.762 -0.049 0.000 1.375 57 H HN -0.727 7.675 8.280 0.258 0.033 0.563 58 V N 0.622 120.561 119.914 0.042 0.000 2.249 58 V HA -0.286 3.834 4.120 -0.000 0.000 0.239 58 V C 0.903 176.979 176.094 -0.031 0.000 1.038 58 V CA 2.717 65.017 62.300 -0.000 0.000 1.005 58 V CB -0.042 31.780 31.823 -0.001 0.000 0.646 58 V HN 0.476 8.504 8.190 0.052 0.193 0.455 59 N N -0.454 118.225 118.700 -0.035 0.000 2.188 59 N HA -0.350 4.364 4.740 -0.044 0.000 0.184 59 N C 2.129 177.598 175.510 -0.068 0.000 1.018 59 N CA 3.443 56.465 53.050 -0.046 0.000 0.858 59 N CB -0.300 38.163 38.487 -0.040 0.000 0.989 59 N HN 0.036 8.400 8.380 -0.026 0.000 0.426 60 S N -0.014 115.636 115.700 -0.083 0.000 2.387 60 S HA -0.376 4.034 4.470 -0.099 0.000 0.230 60 S C 1.940 176.466 174.600 -0.123 0.000 1.035 60 S CA 4.042 62.175 58.200 -0.112 0.000 1.014 60 S CB -0.270 62.835 63.200 -0.158 0.000 0.836 60 S HN -0.210 8.055 8.310 -0.074 0.000 0.466 61 T N 4.137 118.621 114.554 -0.117 0.000 2.708 61 T HA -0.330 4.136 4.350 -0.138 -0.199 0.266 61 T C 2.095 176.729 174.700 -0.111 0.000 1.037 61 T CA 4.305 66.335 62.100 -0.118 0.000 1.146 61 T CB -0.073 68.737 68.868 -0.097 0.000 0.865 61 T HN -0.757 7.411 8.240 -0.102 0.011 0.435 62 I N 1.362 121.880 120.570 -0.087 0.000 2.202 62 I HA -0.496 3.626 4.170 -0.079 0.000 0.242 62 I C 1.409 177.468 176.117 -0.096 0.000 1.091 62 I CA 3.744 64.996 61.300 -0.080 0.000 1.368 62 I CB -0.272 37.695 38.000 -0.056 0.000 1.058 62 I HN -0.877 7.216 8.210 -0.075 0.072 0.410 63 K N -1.290 119.055 120.400 -0.091 0.000 2.025 63 K HA -0.295 3.977 4.320 -0.080 0.000 0.207 63 K C 2.922 179.450 176.600 -0.121 0.000 1.049 63 K CA 3.296 59.529 56.287 -0.091 0.000 0.933 63 K CB -0.057 32.399 32.500 -0.074 0.000 0.714 63 K HN 0.228 8.318 8.250 -0.083 0.110 0.438 64 E N -1.358 118.760 120.200 -0.137 0.000 2.208 64 E HA -0.198 4.068 4.350 -0.139 0.000 0.193 64 E C 2.092 178.534 176.600 -0.263 0.000 0.988 64 E CA 1.814 58.116 56.400 -0.163 0.000 0.828 64 E CB -0.261 29.355 29.700 -0.141 0.000 0.763 64 E HN -0.090 8.079 8.360 -0.126 0.115 0.478 65 L N -0.250 120.787 121.223 -0.311 0.000 1.933 65 L HA -0.415 3.536 4.340 -0.650 0.000 0.220 65 L C 1.270 177.614 176.870 -0.876 0.000 1.078 65 L CA 4.208 58.702 54.840 -0.577 0.000 0.773 65 L CB -0.676 41.157 42.059 -0.376 0.000 0.890 65 L HN -0.207 7.885 8.230 -0.229 0.000 0.434 66 R N -3.476 116.724 120.500 -0.499 0.000 2.133 66 R HA -0.457 3.686 4.340 -0.328 0.000 0.247 66 R C 2.333 178.468 176.300 -0.274 0.000 1.151 66 R CA 2.897 58.796 56.100 -0.335 0.000 0.971 66 R CB -0.941 29.280 30.300 -0.132 0.000 0.866 66 R HN -0.089 7.984 8.270 -0.330 0.000 0.447 67 R N -0.235 120.117 120.500 -0.246 0.000 2.075 67 R HA -0.219 4.068 4.340 -0.089 0.000 0.232 67 R C 2.320 178.538 176.300 -0.136 0.000 1.126 67 R CA 2.804 58.816 56.100 -0.147 0.000 0.963 67 R CB -0.048 30.180 30.300 -0.121 0.000 0.858 67 R HN -0.690 7.409 8.270 -0.257 0.017 0.435 68 L N -0.177 120.901 121.223 -0.243 0.000 2.046 68 L HA -0.290 4.028 4.340 -0.036 0.000 0.208 68 L C 1.868 178.800 176.870 0.103 0.000 1.077 68 L CA 2.804 57.582 54.840 -0.102 0.000 0.747 68 L CB -0.862 41.118 42.059 -0.131 0.000 0.896 68 L HN 0.587 8.391 8.230 -0.373 0.202 0.432 69 F N -3.105 116.851 119.950 0.010 0.000 2.171 69 F HA -0.292 4.245 4.527 0.018 0.000 0.300 69 F C 2.227 178.033 175.800 0.011 0.000 1.090 69 F CA 2.107 60.115 58.000 0.013 0.000 1.293 69 F CB -1.164 37.844 39.000 0.013 0.000 1.013 69 F HN -0.603 7.379 8.300 -0.529 0.000 0.486 70 L N -1.131 120.192 121.223 0.166 0.000 2.046 70 L HA -0.241 4.161 4.340 0.103 0.000 0.208 70 L C 1.686 178.600 176.870 0.073 0.000 1.077 70 L CA 2.546 57.442 54.840 0.094 0.000 0.747 70 L CB -0.108 41.977 42.059 0.043 0.000 0.896 70 L HN -0.562 7.636 8.230 0.101 0.093 0.432 71 V N -3.262 116.691 119.914 0.065 0.000 3.354 71 V HA -0.044 4.101 4.120 0.042 0.000 0.258 71 V C -0.486 175.649 176.094 0.068 0.000 1.159 71 V CA -0.328 62.003 62.300 0.051 0.000 1.125 71 V CB 1.347 33.189 31.823 0.030 0.000 0.774 71 V HN -0.564 7.656 8.190 0.060 0.006 0.464 72 D N 0.125 120.590 120.400 0.108 0.000 3.038 72 D HA -0.272 4.483 4.640 0.161 -0.019 0.229 72 D C -0.707 175.644 176.300 0.086 0.000 1.182 72 D CA 1.578 55.645 54.000 0.112 0.000 0.852 72 D CB -1.079 39.767 40.800 0.077 0.000 0.932 72 D HN 0.054 8.263 8.370 0.141 0.245 0.406 73 D N -0.303 120.153 120.400 0.094 0.000 2.538 73 D HA 0.304 4.980 4.640 0.059 0.000 0.231 73 D C 0.458 176.809 176.300 0.085 0.000 1.229 73 D CA -0.745 53.298 54.000 0.071 0.000 0.828 73 D CB 0.673 41.504 40.800 0.052 0.000 1.035 73 D HN -0.285 8.156 8.370 0.119 0.000 0.495 74 L N 0.107 121.397 121.223 0.112 0.000 2.046 74 L HA -0.287 4.134 4.340 0.134 0.000 0.208 74 L C 1.722 178.650 176.870 0.098 0.000 1.077 74 L CA 2.979 57.893 54.840 0.125 0.000 0.747 74 L CB -0.088 42.058 42.059 0.146 0.000 0.896 74 L HN -0.774 7.460 8.230 0.123 0.069 0.432 75 V N -2.844 117.115 119.914 0.075 0.000 2.427 75 V HA -0.354 3.804 4.120 0.063 0.000 0.248 75 V C 1.112 177.238 176.094 0.053 0.000 1.051 75 V CA 3.254 65.589 62.300 0.058 0.000 1.048 75 V CB 0.327 32.174 31.823 0.040 0.000 0.666 75 V HN -0.132 8.101 8.190 0.072 0.000 0.456 76 D N -1.921 118.509 120.400 0.050 0.000 2.340 76 D HA -0.053 4.609 4.640 0.036 0.000 0.220 76 D C 1.871 178.201 176.300 0.051 0.000 1.039 76 D CA 1.954 55.980 54.000 0.043 0.000 0.866 76 D CB -0.904 39.917 40.800 0.035 0.000 0.913 76 D HN 0.037 8.370 8.370 0.053 0.069 0.523 77 S N 0.846 116.584 115.700 0.064 0.000 2.419 77 S HA -0.307 4.197 4.470 0.057 0.000 0.235 77 S C 1.047 175.690 174.600 0.072 0.000 1.019 77 S CA 3.360 61.601 58.200 0.069 0.000 0.982 77 S CB -0.372 62.882 63.200 0.089 0.000 0.789 77 S HN -0.007 8.145 8.310 0.071 0.201 0.490 78 L N -3.317 117.953 121.223 0.077 0.000 2.083 78 L HA -0.269 4.132 4.340 0.101 0.000 0.209 78 L C 0.209 177.120 176.870 0.068 0.000 1.083 78 L CA 2.338 57.230 54.840 0.086 0.000 0.752 78 L CB -0.008 42.105 42.059 0.091 0.000 0.899 78 L HN -0.718 7.527 8.230 0.075 0.030 0.433 79 K N 0.000 120.430 120.400 0.050 0.000 2.780 79 K HA 0.000 4.345 4.320 0.042 0.000 0.191 79 K CA 0.000 56.310 56.287 0.039 0.000 0.838 79 K CB 0.000 32.518 32.500 0.029 0.000 1.064 79 K HN 0.000 8.174 8.250 0.048 0.105 0.543