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 1sg7_16_A DATA FIRST_RESID 22 DATA SEQUENCE PYKTKSDLPE SVKHVLPSHA QDIYKEAFNS AWDQYKDKED RRDDASREET DATA SEQUENCE AHKVAWAAVK HEYAKGDDDK WHKKS 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 22 P HA 0.000 4.213 4.420 -0.344 0.000 0.000 22 P C 0.000 176.949 177.300 -0.585 0.000 0.000 22 P CA 0.000 62.728 63.100 -0.620 0.000 0.000 22 P CB 0.000 31.140 31.700 -0.934 0.000 0.000 23 Y N -1.602 118.422 120.300 -0.459 0.000 2.393 23 Y HA 0.128 4.485 4.550 -0.323 0.000 0.341 23 Y C -0.875 174.853 175.900 -0.287 0.000 0.988 23 Y CA -2.237 55.638 58.100 -0.375 0.000 1.078 23 Y CB 1.230 39.434 38.460 -0.427 0.000 1.203 23 Y HN -0.633 7.207 8.280 -0.733 0.000 0.453 24 K N 0.056 120.430 120.400 -0.045 0.000 2.380 24 K HA 0.208 4.465 4.320 -0.105 0.000 0.200 24 K C 1.007 177.567 176.600 -0.066 0.000 1.201 24 K CA 0.705 56.946 56.287 -0.078 0.000 0.916 24 K CB 2.127 34.583 32.500 -0.073 0.000 1.187 24 K HN 0.293 8.679 8.250 -0.023 -0.150 0.498 25 T N -3.193 111.317 114.554 -0.072 0.000 3.232 25 T HA 0.067 4.380 4.350 -0.060 0.000 0.259 25 T C 0.122 174.759 174.700 -0.105 0.000 0.987 25 T CA 1.193 63.248 62.100 -0.074 0.000 1.096 25 T CB 2.112 70.941 68.868 -0.065 0.000 1.131 25 T HN -0.423 7.901 8.240 -0.078 -0.131 0.445 26 K N -1.506 118.803 120.400 -0.152 0.000 2.159 26 K HA -0.001 4.138 4.320 -0.301 0.000 0.154 26 K C 1.095 177.530 176.600 -0.274 0.000 2.479 26 K CA 1.473 57.622 56.287 -0.230 0.000 1.260 26 K CB 0.955 33.354 32.500 -0.168 0.000 2.751 26 K HN -0.144 8.023 8.250 -0.139 0.000 0.414 27 S N 1.228 116.818 115.700 -0.183 0.000 2.440 27 S HA -0.284 4.080 4.470 -0.178 0.000 0.238 27 S C 1.206 175.705 174.600 -0.167 0.000 1.010 27 S CA 3.592 61.695 58.200 -0.161 0.000 0.972 27 S CB -0.385 62.754 63.200 -0.101 0.000 0.774 27 S HN -0.060 8.166 8.310 -0.141 0.000 0.501 28 D N 1.768 122.071 120.400 -0.162 0.000 2.350 28 D HA -0.159 4.443 4.640 -0.063 0.000 0.216 28 D C 0.302 176.524 176.300 -0.130 0.000 0.968 28 D CA 1.388 55.335 54.000 -0.090 0.000 0.894 28 D CB -0.082 40.712 40.800 -0.010 0.000 0.909 28 D HN -0.063 8.156 8.370 -0.164 0.052 0.520 29 L N 0.371 121.310 121.223 -0.474 0.000 2.472 29 L HA -0.155 3.388 4.340 -1.329 0.000 0.273 29 L C -2.429 174.237 176.870 -0.339 0.000 1.254 29 L CA -0.813 53.544 54.840 -0.807 0.000 0.823 29 L CB -0.517 40.917 42.059 -1.042 0.000 1.096 29 L HN -0.309 7.449 8.230 -0.470 0.190 0.521 30 P HA 0.071 4.483 4.420 -0.014 0.000 0.271 30 P C 0.547 177.780 177.300 -0.111 0.000 1.216 30 P CA -0.575 62.473 63.100 -0.085 0.000 0.771 30 P CB 0.462 32.180 31.700 0.030 0.000 0.864 31 E N 5.899 126.065 120.200 -0.055 0.000 2.114 31 E HA -0.507 3.828 4.350 -0.025 0.000 0.199 31 E C 1.720 178.324 176.600 0.007 0.000 1.008 31 E CA 4.351 60.725 56.400 -0.042 0.000 0.810 31 E CB -1.107 28.540 29.700 -0.088 0.000 0.739 31 E HN 0.542 8.879 8.360 -0.040 0.000 0.456 32 S N -2.460 113.259 115.700 0.031 0.000 2.507 32 S HA -0.191 4.350 4.470 0.118 0.000 0.235 32 S C 0.441 175.148 174.600 0.179 0.000 0.988 32 S CA 2.245 60.516 58.200 0.118 0.000 0.944 32 S CB -0.664 62.618 63.200 0.136 0.000 0.762 32 S HN 0.109 8.426 8.310 0.019 0.005 0.526 33 V N -0.293 119.640 119.914 0.031 0.000 2.521 33 V HA -0.153 3.983 4.120 0.027 0.000 0.239 33 V C 1.196 177.159 176.094 -0.219 0.000 1.053 33 V CA 2.614 64.818 62.300 -0.161 0.000 1.073 33 V CB 0.686 32.144 31.823 -0.610 0.000 0.746 33 V HN -0.102 7.832 8.190 -0.032 0.236 0.476 34 K N -1.166 119.108 120.400 -0.210 0.000 2.147 34 K HA -0.273 3.895 4.320 -0.254 0.000 0.205 34 K C 0.918 177.500 176.600 -0.030 0.000 1.049 34 K CA 2.863 59.051 56.287 -0.164 0.000 0.936 34 K CB -0.061 32.356 32.500 -0.139 0.000 0.722 34 K HN -0.003 8.011 8.250 -0.216 0.107 0.446 35 H N -2.733 116.308 119.070 -0.048 0.000 2.566 35 H HA -0.056 4.500 4.556 0.000 0.000 0.280 35 H C 0.021 175.395 175.328 0.076 0.000 1.042 35 H CA 0.992 57.047 56.048 0.012 0.000 1.168 35 H CB 0.522 30.298 29.762 0.024 0.000 1.340 35 H HN -0.034 8.216 8.280 0.167 0.129 0.597 36 V N -6.843 113.160 119.914 0.147 0.000 3.071 36 V HA 0.166 4.442 4.120 0.261 0.000 0.244 36 V C -1.305 174.924 176.094 0.225 0.000 1.644 36 V CA 0.117 62.581 62.300 0.273 0.000 1.090 36 V CB 1.781 33.896 31.823 0.487 0.000 0.981 36 V HN -0.529 7.573 8.190 0.064 0.126 0.422 37 L N 2.659 123.871 121.223 -0.019 0.000 2.290 37 L HA 0.448 4.718 4.340 -0.118 0.000 0.284 37 L C -1.848 174.906 176.870 -0.193 0.000 1.078 37 L CA -2.628 52.088 54.840 -0.207 0.000 0.815 37 L CB -0.664 41.105 42.059 -0.483 0.000 1.162 37 L HN 0.302 8.381 8.230 -0.069 0.110 0.435 38 P HA 0.117 4.541 4.420 0.006 0.000 0.291 38 P C 0.472 177.696 177.300 -0.126 0.000 1.287 38 P CA -0.353 62.713 63.100 -0.057 0.000 0.767 38 P CB 0.999 32.810 31.700 0.185 0.000 1.290 39 S N -0.872 114.829 115.700 0.001 0.000 2.404 39 S HA -0.375 4.069 4.470 -0.043 0.000 0.216 39 S C 1.945 176.568 174.600 0.038 0.000 1.039 39 S CA 3.632 61.837 58.200 0.008 0.000 1.062 39 S CB -0.269 62.964 63.200 0.054 0.000 1.046 39 S HN 0.067 8.420 8.310 0.070 0.000 0.415 40 H N 1.511 120.606 119.070 0.041 0.000 2.518 40 H HA -0.255 4.316 4.556 0.026 0.000 0.292 40 H C 0.917 176.249 175.328 0.005 0.000 1.068 40 H CA 1.505 57.601 56.048 0.081 0.000 1.275 40 H CB -0.600 29.281 29.762 0.198 0.000 1.375 40 H HN 0.482 8.938 8.280 0.293 0.000 0.563 41 A N -1.550 121.044 122.820 -0.378 0.000 1.929 41 A HA -0.264 3.634 4.320 -0.704 0.000 0.216 41 A C 2.090 179.390 177.584 -0.474 0.000 1.176 41 A CA 3.073 54.556 52.037 -0.924 0.000 0.628 41 A CB -0.772 17.090 19.000 -1.895 0.000 0.816 41 A HN -0.060 7.832 8.150 -0.327 0.062 0.444 42 Q N -1.360 118.217 119.800 -0.370 0.000 2.079 42 Q HA -0.427 3.656 4.340 -0.429 0.000 0.200 42 Q C 2.078 177.949 176.000 -0.215 0.000 0.974 42 Q CA 3.954 59.554 55.803 -0.339 0.000 0.840 42 Q CB -0.302 28.239 28.738 -0.327 0.000 0.898 42 Q HN -0.355 7.712 8.270 -0.338 0.000 0.430 43 D N 0.135 120.473 120.400 -0.103 0.000 2.117 43 D HA -0.254 4.360 4.640 -0.043 0.000 0.197 43 D C 2.260 178.544 176.300 -0.028 0.000 0.987 43 D CA 3.493 57.487 54.000 -0.010 0.000 0.829 43 D CB 0.205 41.106 40.800 0.168 0.000 0.961 43 D HN -0.885 7.442 8.370 -0.071 0.000 0.460 44 I N -0.141 120.367 120.570 -0.104 0.000 2.127 44 I HA -0.601 3.521 4.170 -0.080 0.000 0.241 44 I C 1.850 177.919 176.117 -0.080 0.000 1.075 44 I CA 4.398 65.627 61.300 -0.118 0.000 1.334 44 I CB -0.002 37.898 38.000 -0.166 0.000 1.040 44 I HN -0.279 7.767 8.210 -0.151 0.074 0.405 45 Y N 0.411 120.539 120.300 -0.287 0.000 2.014 45 Y HA -0.498 4.053 4.550 -0.294 -0.177 0.270 45 Y C 1.947 177.736 175.900 -0.186 0.000 1.145 45 Y CA 2.922 60.822 58.100 -0.334 0.000 1.106 45 Y CB -0.275 37.836 38.460 -0.580 0.000 0.968 45 Y HN 0.493 8.571 8.280 -0.128 0.124 0.484 46 K N -1.609 118.840 120.400 0.082 0.000 2.020 46 K HA -0.550 3.896 4.320 0.211 0.000 0.212 46 K C 2.200 178.903 176.600 0.171 0.000 1.050 46 K CA 3.874 60.200 56.287 0.065 0.000 0.929 46 K CB -0.296 32.102 32.500 -0.169 0.000 0.714 46 K HN 0.411 8.515 8.250 -0.073 0.102 0.443 47 E N -1.675 118.569 120.200 0.074 0.000 2.118 47 E HA -0.346 4.054 4.350 0.083 0.000 0.195 47 E C 2.468 179.124 176.600 0.093 0.000 0.992 47 E CA 2.997 59.443 56.400 0.077 0.000 0.804 47 E CB -0.216 29.515 29.700 0.052 0.000 0.741 47 E HN 0.126 8.393 8.360 0.026 0.109 0.458 48 A N -0.475 122.382 122.820 0.062 0.000 1.897 48 A HA -0.152 4.182 4.320 0.024 0.000 0.215 48 A C 1.860 179.485 177.584 0.068 0.000 1.181 48 A CA 2.842 54.894 52.037 0.024 0.000 0.620 48 A CB -0.656 18.306 19.000 -0.063 0.000 0.821 48 A HN 0.251 8.220 8.150 0.038 0.204 0.443 49 F N 0.802 120.739 119.950 -0.022 0.000 2.075 49 F HA -0.360 4.319 4.527 -0.029 -0.170 0.297 49 F C 1.612 177.462 175.800 0.084 0.000 1.113 49 F CA 2.571 60.586 58.000 0.024 0.000 1.218 49 F CB 0.207 39.315 39.000 0.181 0.000 0.984 49 F HN 0.578 8.835 8.300 0.246 0.190 0.472 50 N N -0.936 118.039 118.700 0.458 0.000 2.094 50 N HA -0.513 4.447 4.740 0.366 0.000 0.191 50 N C 2.257 177.978 175.510 0.351 0.000 1.023 50 N CA 3.861 57.112 53.050 0.336 0.000 0.857 50 N CB -0.315 38.259 38.487 0.144 0.000 1.013 50 N HN 0.517 9.056 8.380 0.448 0.110 0.426 51 S N 0.587 116.408 115.700 0.202 0.000 2.359 51 S HA -0.341 4.232 4.470 0.172 0.000 0.224 51 S C 1.739 176.406 174.600 0.112 0.000 1.035 51 S CA 3.331 61.618 58.200 0.145 0.000 1.018 51 S CB -0.080 63.166 63.200 0.077 0.000 0.876 51 S HN -0.459 7.948 8.310 0.168 0.004 0.448 52 A N 0.267 123.111 122.820 0.040 0.000 1.969 52 A HA -0.180 4.157 4.320 0.029 0.000 0.218 52 A C 1.636 179.226 177.584 0.010 0.000 1.169 52 A CA 2.644 54.674 52.037 -0.012 0.000 0.635 52 A CB -0.825 18.099 19.000 -0.126 0.000 0.810 52 A HN -0.417 7.669 8.150 0.016 0.073 0.445 53 W N -0.141 121.020 121.300 -0.231 0.000 2.378 53 W HA -0.335 4.155 4.660 -0.283 0.000 0.313 53 W C 1.638 178.152 176.519 -0.008 0.000 1.197 53 W CA 3.494 60.731 57.345 -0.179 0.000 1.304 53 W CB -0.001 29.407 29.460 -0.087 0.000 1.148 53 W HN 0.313 8.346 8.180 0.133 0.227 0.494 54 D N -1.565 118.903 120.400 0.113 0.000 2.224 54 D HA -0.216 3.865 4.640 -0.931 0.000 0.205 54 D C 1.001 177.211 176.300 -0.151 0.000 0.965 54 D CA 1.907 55.757 54.000 -0.250 0.000 0.852 54 D CB 0.035 40.949 40.800 0.190 0.000 0.947 54 D HN 0.007 8.629 8.370 0.607 0.113 0.494 55 Q N -3.558 116.227 119.800 -0.024 0.000 2.224 55 Q HA -0.215 4.099 4.340 -0.042 0.000 0.203 55 Q C 2.244 178.211 176.000 -0.054 0.000 0.970 55 Q CA 1.821 57.609 55.803 -0.026 0.000 0.865 55 Q CB 0.607 29.350 28.738 0.009 0.000 0.922 55 Q HN -0.160 7.926 8.270 0.046 0.211 0.445 56 Y N 1.258 121.438 120.300 -0.200 0.000 3.180 56 Y HA -0.179 4.285 4.550 -0.144 0.000 0.386 56 Y C -1.340 174.430 175.900 -0.218 0.000 1.054 56 Y CA 0.256 58.237 58.100 -0.198 0.000 2.020 56 Y CB -1.656 36.672 38.460 -0.220 0.000 2.171 56 Y HN -0.532 7.630 8.280 0.047 0.146 0.415 57 K N -0.799 119.504 120.400 -0.163 0.000 2.487 57 K HA -0.178 4.048 4.320 -0.157 0.000 0.192 57 K C 0.782 177.292 176.600 -0.150 0.000 1.027 57 K CA 0.879 57.075 56.287 -0.152 0.000 1.054 57 K CB -0.380 32.043 32.500 -0.128 0.000 0.824 57 K HN -0.057 7.997 8.250 -0.163 0.097 0.510 58 D N -0.069 120.199 120.400 -0.220 0.000 2.087 58 D HA -0.101 4.445 4.640 -0.157 0.000 0.201 58 D C 0.545 176.763 176.300 -0.137 0.000 0.980 58 D CA 2.320 56.196 54.000 -0.208 0.000 0.849 58 D CB 1.023 41.631 40.800 -0.320 0.000 1.001 58 D HN -0.200 7.902 8.370 -0.308 0.083 0.452 59 K N -2.682 117.647 120.400 -0.119 0.000 3.200 59 K HA 0.136 4.446 4.320 -0.016 0.000 0.179 59 K C -1.293 175.389 176.600 0.137 0.000 1.153 59 K CA 0.011 56.296 56.287 -0.002 0.000 0.836 59 K CB 0.263 32.762 32.500 -0.002 0.000 1.051 59 K HN -0.366 7.748 8.250 -0.227 0.000 0.594 60 E N 0.610 120.881 120.200 0.119 0.000 2.166 60 E HA -0.127 4.353 4.350 0.216 0.000 0.192 60 E C -0.418 176.195 176.600 0.022 0.000 0.967 60 E CA 2.089 58.557 56.400 0.114 0.000 0.840 60 E CB 0.348 30.034 29.700 -0.024 0.000 0.795 60 E HN 0.009 8.386 8.360 0.028 0.000 0.470 61 D N -3.046 117.353 120.400 -0.001 0.000 3.058 61 D HA 0.171 5.074 4.640 0.015 -0.254 0.272 61 D C -0.391 175.915 176.300 0.010 0.000 1.350 61 D CA -1.293 52.709 54.000 0.004 0.000 0.863 61 D CB -0.456 40.339 40.800 -0.009 0.000 1.064 61 D HN -0.064 8.297 8.370 -0.014 0.000 0.488 62 R N -0.852 119.661 120.500 0.021 0.000 2.261 62 R HA 0.316 4.662 4.340 0.011 0.000 0.116 62 R C 0.059 176.373 176.300 0.022 0.000 1.533 62 R CA -0.502 55.609 56.100 0.019 0.000 1.423 62 R CB 0.354 30.666 30.300 0.021 0.000 1.225 62 R HN -0.760 7.493 8.270 0.033 0.037 0.476 63 R N -2.946 117.568 120.500 0.024 0.000 2.206 63 R HA 0.017 4.369 4.340 0.020 0.000 0.198 63 R C -0.116 176.201 176.300 0.028 0.000 0.986 63 R CA 1.282 57.396 56.100 0.023 0.000 1.029 63 R CB 0.222 30.533 30.300 0.018 0.000 0.966 63 R HN 0.061 8.345 8.270 0.024 0.000 0.487 64 D N -1.104 119.318 120.400 0.037 0.000 3.163 64 D HA 0.266 4.927 4.640 0.034 0.000 0.284 64 D C -0.176 176.150 176.300 0.044 0.000 1.368 64 D CA -1.515 52.511 54.000 0.042 0.000 0.895 64 D CB -0.267 40.564 40.800 0.052 0.000 1.061 64 D HN -0.152 8.243 8.370 0.041 0.000 0.496 65 D N 0.253 120.673 120.400 0.033 0.000 2.221 65 D HA -0.281 4.516 4.640 0.020 -0.145 0.204 65 D C 1.634 177.930 176.300 -0.005 0.000 0.982 65 D CA 2.944 56.956 54.000 0.020 0.000 0.857 65 D CB -0.360 40.459 40.800 0.032 0.000 0.934 65 D HN -0.299 8.024 8.370 0.033 0.066 0.475 66 A N 0.300 123.130 122.820 0.016 0.000 1.908 66 A HA -0.334 4.014 4.320 0.046 0.000 0.218 66 A C 1.749 179.325 177.584 -0.013 0.000 1.181 66 A CA 2.754 54.805 52.037 0.023 0.000 0.627 66 A CB -1.010 18.010 19.000 0.033 0.000 0.818 66 A HN 0.091 8.228 8.150 0.025 0.028 0.445 67 S N -1.838 113.846 115.700 -0.027 0.000 2.374 67 S HA -0.384 4.079 4.470 -0.012 0.000 0.227 67 S C 1.688 176.101 174.600 -0.313 0.000 1.037 67 S CA 3.855 62.024 58.200 -0.052 0.000 1.024 67 S CB -0.342 62.894 63.200 0.060 0.000 0.861 67 S HN -0.387 8.021 8.310 0.004 -0.096 0.456 68 R N 1.140 121.300 120.500 -0.566 0.000 2.088 68 R HA -0.355 2.207 4.340 -2.963 0.000 0.232 68 R C 2.005 177.931 176.300 -0.623 0.000 1.136 68 R CA 3.272 58.614 56.100 -1.262 0.000 0.926 68 R CB -0.658 29.203 30.300 -0.733 0.000 0.837 68 R HN -0.761 7.243 8.270 -0.286 0.094 0.429 69 E N -0.984 119.103 120.200 -0.189 0.000 2.086 69 E HA -0.418 4.020 4.350 0.147 0.000 0.200 69 E C 2.032 178.753 176.600 0.202 0.000 1.012 69 E CA 3.422 59.892 56.400 0.117 0.000 0.812 69 E CB -0.287 29.578 29.700 0.276 0.000 0.743 69 E HN -0.519 7.763 8.360 -0.130 0.000 0.453 70 E N -1.123 119.164 120.200 0.144 0.000 2.021 70 E HA -0.386 4.163 4.350 0.332 0.000 0.200 70 E C 2.533 179.195 176.600 0.103 0.000 1.015 70 E CA 3.335 59.844 56.400 0.182 0.000 0.824 70 E CB -0.197 29.544 29.700 0.067 0.000 0.762 70 E HN 0.562 8.830 8.360 0.046 0.119 0.454 71 T N 2.241 116.748 114.554 -0.079 0.000 2.665 71 T HA -0.486 3.879 4.350 0.025 0.000 0.268 71 T C 1.965 176.574 174.700 -0.151 0.000 1.035 71 T CA 4.622 66.680 62.100 -0.070 0.000 1.151 71 T CB -0.514 68.328 68.868 -0.043 0.000 0.862 71 T HN 0.425 8.446 8.240 -0.165 0.120 0.438 72 A N 2.087 124.637 122.820 -0.450 0.000 1.892 72 A HA -0.436 3.520 4.320 -0.605 0.000 0.218 72 A C 1.692 178.979 177.584 -0.496 0.000 1.188 72 A CA 3.281 54.767 52.037 -0.919 0.000 0.631 72 A CB -0.913 16.632 19.000 -2.426 0.000 0.822 72 A HN 0.532 8.374 8.150 -0.513 0.000 0.447 73 H N -1.723 117.356 119.070 0.014 0.000 2.319 73 H HA -0.367 4.642 4.556 0.756 0.000 0.297 73 H C 3.011 178.485 175.328 0.244 0.000 1.097 73 H CA 4.503 60.823 56.048 0.454 0.000 1.285 73 H CB -0.138 29.940 29.762 0.527 0.000 1.368 73 H HN 0.096 8.329 8.280 0.049 0.076 0.495 74 K N -1.063 119.504 120.400 0.279 0.000 2.063 74 K HA -0.362 4.112 4.320 0.257 0.000 0.208 74 K C 2.726 179.389 176.600 0.105 0.000 1.048 74 K CA 3.346 59.748 56.287 0.191 0.000 0.928 74 K CB -0.079 32.490 32.500 0.114 0.000 0.713 74 K HN -0.019 8.304 8.250 0.245 0.074 0.442 75 V N 0.034 119.951 119.914 0.005 0.000 2.244 75 V HA -0.413 3.702 4.120 -0.008 0.000 0.244 75 V C 1.851 177.882 176.094 -0.105 0.000 1.042 75 V CA 2.604 64.878 62.300 -0.043 0.000 1.006 75 V CB -1.077 30.698 31.823 -0.079 0.000 0.641 75 V HN 0.213 8.179 8.190 -0.027 0.209 0.446 76 A N 0.564 123.249 122.820 -0.224 0.000 1.927 76 A HA -0.289 3.849 4.320 -0.303 0.000 0.220 76 A C 2.280 179.460 177.584 -0.673 0.000 1.185 76 A CA 3.196 54.924 52.037 -0.514 0.000 0.639 76 A CB -0.606 17.877 19.000 -0.862 0.000 0.820 76 A HN 0.462 8.396 8.150 -0.179 0.109 0.451 77 W N -1.863 119.073 121.300 -0.607 0.000 2.358 77 W HA -0.508 3.864 4.660 -0.480 0.000 0.303 77 W C 1.524 177.933 176.519 -0.183 0.000 1.208 77 W CA 3.538 60.653 57.345 -0.383 0.000 1.274 77 W CB -0.168 29.189 29.460 -0.173 0.000 1.138 77 W HN -0.020 7.969 8.180 -0.309 0.005 0.515 78 A N -1.604 121.294 122.820 0.130 0.000 1.927 78 A HA -0.475 3.943 4.320 0.163 0.000 0.220 78 A C 2.051 179.692 177.584 0.095 0.000 1.185 78 A CA 3.046 55.149 52.037 0.111 0.000 0.639 78 A CB -1.283 17.749 19.000 0.054 0.000 0.820 78 A HN -0.303 7.829 8.150 0.106 0.082 0.451 79 A N -2.180 120.646 122.820 0.009 0.000 1.898 79 A HA -0.364 3.982 4.320 0.044 0.000 0.216 79 A C 1.950 179.590 177.584 0.093 0.000 1.181 79 A CA 2.820 54.872 52.037 0.024 0.000 0.620 79 A CB -0.465 18.506 19.000 -0.050 0.000 0.819 79 A HN -0.432 7.598 8.150 -0.052 0.089 0.442 80 V N -0.600 119.311 119.914 -0.005 0.000 2.295 80 V HA -0.676 3.491 4.120 0.079 0.000 0.246 80 V C 2.142 178.378 176.094 0.236 0.000 1.049 80 V CA 5.195 67.504 62.300 0.016 0.000 1.024 80 V CB -0.093 31.537 31.823 -0.321 0.000 0.648 80 V HN 0.080 8.122 8.190 -0.118 0.077 0.447 81 K N -4.604 115.974 120.400 0.296 0.000 2.442 81 K HA -0.175 4.772 4.320 0.725 -0.192 0.198 81 K C 1.065 177.861 176.600 0.327 0.000 1.042 81 K CA 2.158 58.724 56.287 0.464 0.000 0.958 81 K CB -0.424 32.347 32.500 0.452 0.000 0.766 81 K HN 0.499 8.777 8.250 0.251 0.123 0.474 82 H N -0.816 118.349 119.070 0.159 0.000 2.370 82 H HA -0.091 4.517 4.556 0.087 0.000 0.304 82 H C 1.525 176.887 175.328 0.057 0.000 1.055 82 H CA 3.073 59.176 56.048 0.091 0.000 1.373 82 H CB 1.365 31.162 29.762 0.058 0.000 1.423 82 H HN -0.737 7.533 8.280 0.320 0.201 0.533 83 E N -2.826 117.441 120.200 0.111 0.000 2.452 83 E HA 0.032 4.274 4.350 -0.181 0.000 0.197 83 E C 0.380 176.836 176.600 -0.239 0.000 1.022 83 E CA 0.503 56.864 56.400 -0.066 0.000 0.890 83 E CB 1.511 31.221 29.700 0.017 0.000 0.918 83 E HN -0.089 8.417 8.360 0.244 0.000 0.496 84 Y N -0.801 119.538 120.300 0.066 0.000 2.512 84 Y HA 0.212 5.019 4.550 0.034 -0.236 0.348 84 Y C -2.497 173.589 175.900 0.310 0.000 0.990 84 Y CA -1.016 57.167 58.100 0.138 0.000 1.033 84 Y CB 4.718 43.281 38.460 0.172 0.000 1.259 84 Y HN 0.169 8.486 8.280 0.302 0.144 0.461 85 A N -0.850 122.115 122.820 0.242 0.000 2.374 85 A HA 0.555 5.032 4.320 0.261 0.000 0.317 85 A C -2.163 175.366 177.584 -0.091 0.000 1.094 85 A CA -2.025 50.043 52.037 0.051 0.000 0.765 85 A CB 3.324 22.149 19.000 -0.293 0.000 1.268 85 A HN 1.142 9.166 8.150 0.001 0.127 0.438 86 K N 3.454 123.390 120.400 -0.774 0.000 2.248 86 K HA 0.487 4.349 4.320 -0.975 -0.127 0.281 86 K C 0.775 177.155 176.600 -0.366 0.000 1.054 86 K CA -0.924 54.688 56.287 -1.126 0.000 0.903 86 K CB 0.977 32.284 32.500 -1.988 0.000 1.077 86 K HN 0.392 8.169 8.250 -0.788 0.000 0.474 87 G N 5.509 114.246 108.800 -0.105 0.000 2.590 87 G HA2 -0.130 3.849 3.960 0.031 0.000 0.276 87 G HA3 -0.130 3.788 3.960 -0.070 0.000 0.276 87 G C -0.925 173.910 174.900 -0.109 0.000 1.337 87 G CA -0.383 44.686 45.100 -0.052 0.000 1.030 87 G HN 0.567 8.732 8.290 -0.043 0.098 0.534 88 D N -3.785 116.569 120.400 -0.076 0.000 2.504 88 D HA -0.070 4.522 4.640 -0.079 0.000 0.243 88 D C -0.908 175.358 176.300 -0.057 0.000 1.203 88 D CA 0.514 54.474 54.000 -0.067 0.000 0.847 88 D CB -0.853 39.918 40.800 -0.049 0.000 0.973 88 D HN 0.066 8.395 8.370 -0.069 0.000 0.490 89 D N 0.522 120.885 120.400 -0.061 0.000 3.028 89 D HA 0.018 4.643 4.640 -0.025 0.000 0.205 89 D C -0.426 175.859 176.300 -0.024 0.000 1.489 89 D CA 1.027 55.008 54.000 -0.032 0.000 1.452 89 D CB 1.812 42.604 40.800 -0.014 0.000 1.052 89 D HN -0.233 7.968 8.370 -0.084 0.119 0.221 90 D N -3.990 116.407 120.400 -0.006 0.000 3.181 90 D HA 0.076 4.717 4.640 0.003 0.000 0.285 90 D C -2.074 174.305 176.300 0.131 0.000 1.636 90 D CA 0.412 54.439 54.000 0.044 0.000 0.848 90 D CB 0.669 41.516 40.800 0.080 0.000 1.521 90 D HN 0.003 8.372 8.370 -0.002 0.000 0.485 91 K N -1.478 118.963 120.400 0.069 0.000 2.400 91 K HA 0.193 4.761 4.320 0.413 0.000 0.246 91 K C -2.231 174.466 176.600 0.162 0.000 0.995 91 K CA -1.031 55.389 56.287 0.221 0.000 0.840 91 K CB 2.984 35.581 32.500 0.162 0.000 1.293 91 K HN -0.516 7.719 8.250 -0.025 0.000 0.445 92 W N -1.254 120.189 121.300 0.238 0.000 2.799 92 W HA 0.707 5.738 4.660 0.376 -0.146 0.349 92 W C 0.169 176.932 176.519 0.406 0.000 1.100 92 W CA -1.787 55.753 57.345 0.324 0.000 1.174 92 W CB 2.720 32.355 29.460 0.292 0.000 1.427 92 W HN 0.374 8.940 8.180 0.643 0.000 0.547 93 H N -4.221 115.144 119.070 0.491 0.000 2.865 93 H HA 0.317 5.144 4.556 0.450 0.000 0.362 93 H C -2.004 173.501 175.328 0.296 0.000 1.114 93 H CA -2.384 53.895 56.048 0.384 0.000 1.208 93 H CB 2.845 32.714 29.762 0.178 0.000 1.727 93 H HN 0.922 9.339 8.280 0.426 0.118 0.534 94 K N 4.845 125.217 120.400 -0.047 0.000 2.453 94 K HA -0.380 3.008 4.320 -1.816 -0.157 0.280 94 K C -0.406 175.928 176.600 -0.444 0.000 1.045 94 K CA 1.411 57.120 56.287 -0.963 0.000 1.059 94 K CB 0.013 31.903 32.500 -1.016 0.000 0.901 94 K HN 0.535 8.943 8.250 0.263 0.000 0.475 95 K N 6.122 126.268 120.400 -0.423 0.000 2.035 95 K HA -0.082 4.106 4.320 -0.221 0.000 0.213 95 K C 0.581 177.055 176.600 -0.209 0.000 1.027 95 K CA 0.824 56.956 56.287 -0.258 0.000 0.950 95 K CB 0.102 32.480 32.500 -0.203 0.000 0.790 95 K HN 0.865 8.753 8.250 -0.492 0.067 0.448 96 S N 0.000 115.566 115.700 -0.224 0.000 2.498 96 S HA 0.000 4.390 4.470 -0.134 0.000 0.327 96 S CA 0.000 58.099 58.200 -0.169 0.000 1.107 96 S CB 0.000 63.084 63.200 -0.192 0.000 0.593 96 S HN 0.000 8.158 8.310 -0.253 0.000 0.517