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 1wr0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSDHMSSTSP NLQKAIDLAS KAAQEDKAGN YEEALQLYQH AVQYFLHVVK DATA SEQUENCE YEAQGDKAKQ SIRAKCTEYL DRAEKLKEYL K 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 3.938 3.960 -0.037 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 S N 1.926 117.596 115.700 -0.051 0.000 2.355 2 S HA -0.202 4.246 4.470 -0.037 0.000 0.222 2 S C -0.501 174.055 174.600 -0.073 0.000 1.031 2 S CA 0.348 58.513 58.200 -0.057 0.000 0.993 2 S CB 0.750 63.907 63.200 -0.070 0.000 0.859 2 S HN 0.026 8.302 8.310 -0.056 0.000 0.453 3 D N 0.844 121.169 120.400 -0.125 0.000 2.720 3 D HA -0.237 4.253 4.640 -0.250 0.000 0.229 3 D C 0.024 176.287 176.300 -0.060 0.000 1.198 3 D CA 1.335 55.254 54.000 -0.135 0.000 0.639 3 D CB -1.858 38.919 40.800 -0.038 0.000 1.003 3 D HN 0.579 8.868 8.370 -0.134 0.000 0.411 4 H N -8.924 110.144 119.070 -0.002 0.000 4.724 4 H HA -0.515 4.044 4.556 0.004 0.000 0.121 4 H C 0.641 175.969 175.328 -0.001 0.000 0.690 4 H CA 2.524 58.573 56.048 0.001 0.000 1.226 4 H CB -1.681 28.083 29.762 0.003 0.000 0.763 4 H HN 0.408 8.436 8.280 -0.420 0.000 0.515 5 M N -0.840 118.809 119.600 0.082 0.000 2.267 5 M HA -0.251 4.414 4.480 0.048 -0.157 0.263 5 M C 0.997 177.314 176.300 0.029 0.000 1.063 5 M CA 1.900 57.226 55.300 0.043 0.000 1.090 5 M CB -0.186 32.425 32.600 0.020 0.000 1.392 5 M HN -0.295 7.900 8.290 0.065 0.133 0.422 6 S N -1.876 113.836 115.700 0.020 0.000 2.469 6 S HA -0.153 4.324 4.470 0.011 0.000 0.238 6 S C 0.992 175.607 174.600 0.026 0.000 0.998 6 S CA 2.049 60.258 58.200 0.014 0.000 0.957 6 S CB 0.264 63.464 63.200 -0.001 0.000 0.764 6 S HN -0.458 7.839 8.310 0.010 0.019 0.514 7 S N -2.482 113.245 115.700 0.045 0.000 2.684 7 S HA 0.175 4.670 4.470 0.041 0.000 0.268 7 S C -1.141 173.497 174.600 0.062 0.000 1.075 7 S CA 0.103 58.335 58.200 0.053 0.000 1.184 7 S CB 2.442 65.678 63.200 0.061 0.000 1.129 7 S HN -0.312 7.871 8.310 0.058 0.161 0.630 8 T N 3.471 118.066 114.554 0.068 0.000 2.881 8 T HA 0.298 4.683 4.350 0.058 0.000 0.290 8 T C -1.618 173.105 174.700 0.039 0.000 1.000 8 T CA -0.421 61.715 62.100 0.060 0.000 0.978 8 T CB 2.375 71.284 68.868 0.069 0.000 0.997 8 T HN -0.194 8.090 8.240 0.072 0.000 0.443 9 S N 4.894 120.612 115.700 0.031 0.000 2.584 9 S HA 0.257 4.731 4.470 0.007 0.000 0.270 9 S C 0.081 174.665 174.600 -0.025 0.000 1.346 9 S CA -2.255 55.950 58.200 0.007 0.000 1.018 9 S CB 0.200 63.409 63.200 0.015 0.000 0.899 9 S HN 0.405 8.741 8.310 0.044 0.000 0.542 10 P HA -0.132 4.239 4.420 -0.081 0.000 0.219 10 P C 1.328 178.530 177.300 -0.164 0.000 1.150 10 P CA 2.098 65.143 63.100 -0.092 0.000 0.814 10 P CB 0.224 31.873 31.700 -0.085 0.000 0.787 11 N N -0.242 118.363 118.700 -0.157 0.000 2.106 11 N HA -0.250 4.251 4.740 -0.399 0.000 0.188 11 N C 2.254 177.632 175.510 -0.219 0.000 1.029 11 N CA 3.107 56.022 53.050 -0.226 0.000 0.848 11 N CB -0.897 37.523 38.487 -0.112 0.000 1.007 11 N HN -0.102 8.194 8.380 -0.104 0.021 0.423 12 L N 1.312 122.489 121.223 -0.076 0.000 2.046 12 L HA -0.327 4.035 4.340 0.037 0.000 0.208 12 L C 1.311 178.157 176.870 -0.041 0.000 1.077 12 L CA 3.022 57.867 54.840 0.008 0.000 0.747 12 L CB -0.342 41.773 42.059 0.093 0.000 0.896 12 L HN 0.049 8.255 8.230 -0.039 0.000 0.432 13 Q N -1.602 118.151 119.800 -0.078 0.000 2.061 13 Q HA -0.474 3.825 4.340 -0.069 0.000 0.204 13 Q C 2.468 178.369 176.000 -0.166 0.000 0.984 13 Q CA 3.504 59.249 55.803 -0.096 0.000 0.846 13 Q CB -0.389 28.302 28.738 -0.079 0.000 0.902 13 Q HN 0.037 8.266 8.270 -0.068 0.000 0.421 14 K N -0.770 119.461 120.400 -0.282 0.000 1.991 14 K HA -0.336 3.800 4.320 -0.307 0.000 0.212 14 K C 2.069 178.412 176.600 -0.429 0.000 1.049 14 K CA 2.551 58.586 56.287 -0.419 0.000 0.932 14 K CB -0.361 31.713 32.500 -0.710 0.000 0.717 14 K HN -0.288 7.792 8.250 -0.284 0.000 0.441 15 A N -1.592 120.915 122.820 -0.522 0.000 1.903 15 A HA -0.313 3.689 4.320 -0.529 0.000 0.219 15 A C 2.420 179.802 177.584 -0.335 0.000 1.191 15 A CA 3.166 54.819 52.037 -0.639 0.000 0.638 15 A CB -0.620 17.670 19.000 -1.184 0.000 0.823 15 A HN -0.023 7.798 8.150 -0.548 0.000 0.451 16 I N -2.517 118.040 120.570 -0.022 0.000 2.286 16 I HA -0.540 3.844 4.170 0.357 0.000 0.245 16 I C 1.519 177.628 176.117 -0.012 0.000 1.104 16 I CA 4.292 65.683 61.300 0.152 0.000 1.397 16 I CB -0.285 37.805 38.000 0.150 0.000 1.072 16 I HN -0.423 7.753 8.210 -0.057 0.000 0.417 17 D N 0.422 120.775 120.400 -0.077 0.000 2.123 17 D HA -0.288 4.313 4.640 -0.065 0.000 0.196 17 D C 2.329 178.568 176.300 -0.102 0.000 0.992 17 D CA 3.753 57.700 54.000 -0.087 0.000 0.833 17 D CB 0.259 40.996 40.800 -0.105 0.000 0.954 17 D HN -0.478 7.829 8.370 -0.106 0.000 0.455 18 L N -2.130 119.014 121.223 -0.132 0.000 2.162 18 L HA 0.042 4.320 4.340 -0.103 0.000 0.205 18 L C 1.470 178.222 176.870 -0.198 0.000 1.086 18 L CA 3.039 57.801 54.840 -0.130 0.000 0.778 18 L CB -0.444 41.556 42.059 -0.097 0.000 0.928 18 L HN -0.301 7.821 8.230 -0.159 0.012 0.446 19 A N 0.267 122.936 122.820 -0.252 0.000 1.908 19 A HA -0.415 3.493 4.320 -0.687 0.000 0.218 19 A C 1.916 179.282 177.584 -0.363 0.000 1.181 19 A CA 3.240 54.992 52.037 -0.475 0.000 0.627 19 A CB -1.172 17.545 19.000 -0.471 0.000 0.818 19 A HN 0.339 8.377 8.150 -0.187 0.000 0.445 20 S N -2.272 113.326 115.700 -0.170 0.000 2.370 20 S HA -0.327 4.106 4.470 -0.061 0.000 0.226 20 S C 2.033 176.575 174.600 -0.097 0.000 1.033 20 S CA 3.689 61.834 58.200 -0.091 0.000 1.011 20 S CB -0.162 63.011 63.200 -0.045 0.000 0.852 20 S HN 0.071 8.306 8.310 -0.124 0.000 0.457 21 K N 1.206 121.541 120.400 -0.109 0.000 2.148 21 K HA -0.314 3.976 4.320 -0.049 0.000 0.204 21 K C 1.428 177.971 176.600 -0.095 0.000 1.050 21 K CA 2.683 58.923 56.287 -0.079 0.000 0.942 21 K CB -0.146 32.316 32.500 -0.063 0.000 0.724 21 K HN -0.655 7.441 8.250 -0.121 0.082 0.446 22 A N -0.837 121.854 122.820 -0.215 0.000 1.865 22 A HA -0.351 3.893 4.320 -0.127 0.000 0.217 22 A C 1.658 179.169 177.584 -0.121 0.000 1.191 22 A CA 3.253 55.096 52.037 -0.324 0.000 0.623 22 A CB -0.846 17.601 19.000 -0.921 0.000 0.826 22 A HN 0.127 8.043 8.150 -0.264 0.076 0.444 23 A N -2.243 120.492 122.820 -0.143 0.000 1.908 23 A HA -0.305 4.203 4.320 0.313 0.000 0.218 23 A C 1.971 179.614 177.584 0.097 0.000 1.181 23 A CA 2.695 54.797 52.037 0.110 0.000 0.627 23 A CB -0.723 18.331 19.000 0.090 0.000 0.818 23 A HN -0.380 7.587 8.150 -0.304 0.000 0.445 24 Q N -1.226 118.594 119.800 0.032 0.000 2.061 24 Q HA -0.324 4.032 4.340 0.027 0.000 0.204 24 Q C 2.663 178.682 176.000 0.031 0.000 0.984 24 Q CA 2.786 58.603 55.803 0.024 0.000 0.846 24 Q CB -0.356 28.382 28.738 -0.000 0.000 0.902 24 Q HN -0.407 7.781 8.270 -0.010 0.075 0.421 25 E N -2.212 118.016 120.200 0.048 0.000 2.047 25 E HA -0.324 4.034 4.350 0.013 0.000 0.191 25 E C 2.045 178.694 176.600 0.082 0.000 0.987 25 E CA 2.519 58.952 56.400 0.054 0.000 0.799 25 E CB -0.300 29.449 29.700 0.081 0.000 0.752 25 E HN -0.273 8.113 8.360 0.042 0.000 0.449 26 D N 0.121 120.645 120.400 0.207 0.000 2.095 26 D HA -0.254 4.651 4.640 0.442 0.000 0.192 26 D C 2.685 179.101 176.300 0.194 0.000 0.990 26 D CA 3.077 57.271 54.000 0.323 0.000 0.836 26 D CB 0.045 41.121 40.800 0.460 0.000 0.979 26 D HN -0.126 8.385 8.370 0.234 0.000 0.447 27 K N -1.141 119.347 120.400 0.147 0.000 2.442 27 K HA -0.168 4.220 4.320 0.113 0.000 0.198 27 K C 1.376 177.962 176.600 -0.022 0.000 1.044 27 K CA 1.552 57.888 56.287 0.081 0.000 0.948 27 K CB -0.587 31.963 32.500 0.085 0.000 0.762 27 K HN 0.027 8.383 8.250 0.177 0.000 0.472 28 A N -3.768 119.009 122.820 -0.071 0.000 2.208 28 A HA 0.126 4.387 4.320 -0.098 0.000 0.209 28 A C 0.583 177.993 177.584 -0.289 0.000 1.161 28 A CA -0.265 51.693 52.037 -0.132 0.000 0.782 28 A CB -0.541 18.404 19.000 -0.093 0.000 0.816 28 A HN -0.674 7.371 8.150 -0.041 0.080 0.477 29 G N -0.884 107.594 108.800 -0.536 0.000 2.379 29 G HA2 -0.367 2.233 3.960 -2.444 0.000 0.297 29 G HA3 -0.367 2.747 3.960 -1.411 0.000 0.297 29 G C 0.576 174.831 174.900 -1.075 0.000 1.004 29 G CA 1.028 45.278 45.100 -1.416 0.000 0.921 29 G HN -0.073 7.791 8.290 -0.366 0.207 0.511 30 N N -0.379 117.991 118.700 -0.550 0.000 2.166 30 N HA -0.257 4.363 4.740 -0.200 0.000 0.186 30 N C 0.432 175.874 175.510 -0.114 0.000 1.019 30 N CA 1.013 53.917 53.050 -0.243 0.000 0.856 30 N CB 0.289 38.718 38.487 -0.095 0.000 0.993 30 N HN -0.657 7.440 8.380 -0.425 0.029 0.426 31 Y N -5.202 115.126 120.300 0.047 0.000 2.967 31 Y HA -0.370 4.246 4.550 0.110 0.000 0.208 31 Y C -1.115 174.834 175.900 0.080 0.000 1.214 31 Y CA 0.297 58.451 58.100 0.090 0.000 0.915 31 Y CB -2.904 35.638 38.460 0.136 0.000 1.218 31 Y HN -0.399 7.738 8.280 -0.207 0.019 0.472 32 E N 0.295 120.604 120.200 0.183 0.000 3.555 32 E HA -0.073 4.350 4.350 0.122 0.000 0.187 32 E C 0.671 177.337 176.600 0.109 0.000 1.267 32 E CA 0.214 56.686 56.400 0.121 0.000 1.353 32 E CB 1.019 30.765 29.700 0.076 0.000 2.031 32 E HN -0.229 8.217 8.360 0.162 0.012 0.522 33 E N 0.651 120.909 120.200 0.097 0.000 2.285 33 E HA -0.148 4.254 4.350 0.087 0.000 0.194 33 E C 1.374 178.048 176.600 0.124 0.000 0.997 33 E CA 1.641 58.097 56.400 0.093 0.000 0.845 33 E CB 0.198 29.939 29.700 0.069 0.000 0.782 33 E HN 0.357 8.766 8.360 0.082 0.000 0.491 34 A N 1.062 123.984 122.820 0.171 0.000 1.870 34 A HA -0.333 4.129 4.320 0.236 0.000 0.219 34 A C 1.920 179.697 177.584 0.322 0.000 1.224 34 A CA 3.258 55.456 52.037 0.269 0.000 0.650 34 A CB -1.068 18.138 19.000 0.343 0.000 0.836 34 A HN 0.234 8.447 8.150 0.161 0.033 0.454 35 L N -0.814 120.544 121.223 0.224 0.000 2.010 35 L HA -0.429 4.006 4.340 0.157 0.000 0.219 35 L C 1.739 178.671 176.870 0.103 0.000 1.077 35 L CA 3.517 58.447 54.840 0.149 0.000 0.773 35 L CB -1.091 41.010 42.059 0.070 0.000 0.892 35 L HN 0.097 8.450 8.230 0.204 0.000 0.436 36 Q N -2.890 116.933 119.800 0.039 0.000 2.224 36 Q HA -0.243 3.947 4.340 -0.250 0.000 0.203 36 Q C 2.669 178.627 176.000 -0.071 0.000 0.970 36 Q CA 2.639 58.377 55.803 -0.107 0.000 0.865 36 Q CB -0.734 27.978 28.738 -0.043 0.000 0.922 36 Q HN -0.353 7.961 8.270 0.072 0.000 0.445 37 L N 0.459 121.723 121.223 0.069 0.000 2.056 37 L HA -0.328 4.073 4.340 0.102 0.000 0.207 37 L C 2.352 179.194 176.870 -0.046 0.000 1.078 37 L CA 2.850 57.710 54.840 0.033 0.000 0.749 37 L CB -0.263 41.781 42.059 -0.025 0.000 0.901 37 L HN -0.472 7.677 8.230 0.108 0.145 0.433 38 Y N -1.588 118.711 120.300 -0.001 0.000 2.128 38 Y HA -0.584 3.959 4.550 -0.011 0.000 0.284 38 Y C 2.422 178.347 175.900 0.042 0.000 1.154 38 Y CA 4.442 62.556 58.100 0.024 0.000 1.149 38 Y CB -0.338 38.163 38.460 0.069 0.000 0.976 38 Y HN 0.017 8.458 8.280 0.269 0.000 0.505 39 Q N -2.475 117.396 119.800 0.118 0.000 2.083 39 Q HA -0.441 3.966 4.340 0.113 0.000 0.198 39 Q C 2.066 178.071 176.000 0.009 0.000 0.969 39 Q CA 3.122 58.941 55.803 0.027 0.000 0.838 39 Q CB -0.449 28.240 28.738 -0.082 0.000 0.900 39 Q HN -0.424 7.902 8.270 0.093 0.000 0.436 40 H N 0.686 119.769 119.070 0.021 0.000 2.389 40 H HA -0.201 4.438 4.556 -0.097 -0.141 0.299 40 H C 2.274 177.584 175.328 -0.030 0.000 1.081 40 H CA 2.111 58.137 56.048 -0.037 0.000 1.345 40 H CB -0.164 29.591 29.762 -0.011 0.000 1.393 40 H HN -0.191 8.011 8.280 -0.130 0.000 0.520 41 A N -1.199 121.663 122.820 0.070 0.000 1.869 41 A HA -0.343 3.842 4.320 -0.224 0.000 0.218 41 A C 1.810 179.344 177.584 -0.084 0.000 1.203 41 A CA 3.351 55.328 52.037 -0.099 0.000 0.638 41 A CB -0.469 18.444 19.000 -0.145 0.000 0.831 41 A HN -0.074 8.107 8.150 0.051 0.000 0.450 42 V N -3.416 116.649 119.914 0.252 0.000 2.626 42 V HA -0.473 4.058 4.120 0.685 0.000 0.252 42 V C 1.349 177.560 176.094 0.195 0.000 1.067 42 V CA 3.186 65.720 62.300 0.390 0.000 1.081 42 V CB -0.674 31.383 31.823 0.390 0.000 0.686 42 V HN -0.811 7.528 8.190 0.247 0.000 0.468 43 Q N 1.309 121.149 119.800 0.067 0.000 2.112 43 Q HA -0.443 3.910 4.340 0.021 0.000 0.206 43 Q C 2.325 178.272 176.000 -0.089 0.000 0.987 43 Q CA 3.338 59.115 55.803 -0.044 0.000 0.858 43 Q CB -0.369 28.293 28.738 -0.127 0.000 0.905 43 Q HN -0.249 8.065 8.270 0.073 0.000 0.420 44 Y N -0.977 119.291 120.300 -0.054 0.000 2.206 44 Y HA -0.297 4.241 4.550 -0.020 0.000 0.292 44 Y C 2.268 178.145 175.900 -0.037 0.000 1.123 44 Y CA 2.977 61.008 58.100 -0.114 0.000 1.142 44 Y CB 0.006 38.288 38.460 -0.296 0.000 1.006 44 Y HN -0.729 7.498 8.280 -0.089 0.000 0.518 45 F N -1.863 118.253 119.950 0.278 0.000 2.120 45 F HA -0.473 4.170 4.527 0.193 0.000 0.300 45 F C 2.182 178.104 175.800 0.204 0.000 1.095 45 F CA 4.355 62.483 58.000 0.214 0.000 1.249 45 F CB -0.956 38.166 39.000 0.203 0.000 0.995 45 F HN 0.025 8.128 8.300 -0.330 0.000 0.480 46 L N -2.908 118.533 121.223 0.362 0.000 2.093 46 L HA -0.443 4.051 4.340 0.257 0.000 0.208 46 L C 1.721 178.803 176.870 0.354 0.000 1.085 46 L CA 3.047 58.059 54.840 0.286 0.000 0.755 46 L CB -0.872 41.316 42.059 0.215 0.000 0.904 46 L HN 0.539 8.973 8.230 0.340 0.000 0.435 47 H N 0.024 119.237 119.070 0.239 0.000 2.457 47 H HA -0.219 4.564 4.556 0.377 0.000 0.294 47 H C 2.642 178.140 175.328 0.283 0.000 1.064 47 H CA 3.116 59.300 56.048 0.227 0.000 1.330 47 H CB -0.129 29.639 29.762 0.011 0.000 1.395 47 H HN -0.769 7.639 8.280 0.346 0.080 0.541 48 V N -0.024 120.129 119.914 0.397 0.000 2.255 48 V HA -0.360 3.922 4.120 0.269 0.000 0.243 48 V C 2.335 178.596 176.094 0.277 0.000 1.038 48 V CA 3.771 66.249 62.300 0.296 0.000 1.008 48 V CB -0.421 31.548 31.823 0.243 0.000 0.645 48 V HN 0.014 8.312 8.190 0.369 0.113 0.449 49 V N 0.687 120.752 119.914 0.251 0.000 2.407 49 V HA -0.491 3.713 4.120 0.139 0.000 0.248 49 V C 1.032 177.191 176.094 0.108 0.000 1.055 49 V CA 4.741 67.139 62.300 0.163 0.000 1.049 49 V CB 0.079 31.988 31.823 0.142 0.000 0.662 49 V HN 0.272 8.634 8.190 0.287 0.000 0.455 50 K N -1.777 118.688 120.400 0.109 0.000 2.314 50 K HA -0.155 4.081 4.320 -0.140 0.000 0.198 50 K C 0.849 177.287 176.600 -0.270 0.000 1.045 50 K CA 2.322 58.519 56.287 -0.150 0.000 0.988 50 K CB 0.321 32.631 32.500 -0.315 0.000 0.783 50 K HN -0.319 8.061 8.250 0.216 0.000 0.484 51 Y N -5.801 114.554 120.300 0.091 0.000 2.435 51 Y HA 0.150 4.739 4.550 0.065 0.000 0.270 51 Y C -0.121 175.844 175.900 0.109 0.000 1.093 51 Y CA 0.294 58.454 58.100 0.100 0.000 1.226 51 Y CB 2.041 40.585 38.460 0.140 0.000 1.289 51 Y HN -0.771 7.762 8.280 0.421 0.000 0.529 52 E N -1.662 118.700 120.200 0.270 0.000 2.921 52 E HA 0.135 4.575 4.350 0.150 0.000 0.203 52 E C -0.557 176.121 176.600 0.129 0.000 0.975 52 E CA -0.639 55.868 56.400 0.178 0.000 1.225 52 E CB 0.801 30.601 29.700 0.166 0.000 1.048 52 E HN -0.103 8.331 8.360 0.295 0.103 0.477 53 A N -1.021 121.868 122.820 0.114 0.000 2.492 53 A HA -0.076 4.302 4.320 0.096 0.000 0.236 53 A C -0.819 176.805 177.584 0.066 0.000 1.078 53 A CA 0.816 52.904 52.037 0.086 0.000 0.773 53 A CB 0.575 19.614 19.000 0.066 0.000 1.023 53 A HN -0.214 8.009 8.150 0.121 0.000 0.504 54 Q N 0.787 120.621 119.800 0.057 0.000 2.462 54 Q HA 0.077 4.442 4.340 0.042 0.000 0.285 54 Q C -0.231 175.791 176.000 0.037 0.000 1.035 54 Q CA -0.843 54.987 55.803 0.046 0.000 0.799 54 Q CB 2.459 31.226 28.738 0.049 0.000 1.452 54 Q HN -0.076 8.229 8.270 0.058 0.000 0.404 55 G N 2.097 110.915 108.800 0.030 0.000 2.225 55 G HA2 -0.358 3.615 3.960 0.022 0.000 0.267 55 G HA3 -0.358 3.617 3.960 0.025 0.000 0.267 55 G C -0.324 174.588 174.900 0.020 0.000 1.024 55 G CA 0.417 45.531 45.100 0.024 0.000 0.784 55 G HN 0.375 8.683 8.290 0.030 0.000 0.507 56 D N -0.771 119.641 120.400 0.020 0.000 4.581 56 D HA -0.452 4.198 4.640 0.016 0.000 0.261 56 D C 1.274 177.583 176.300 0.014 0.000 0.490 56 D CA 2.636 56.645 54.000 0.015 0.000 1.265 56 D CB -0.273 40.534 40.800 0.012 0.000 0.776 56 D HN 0.181 8.533 8.370 0.022 0.031 0.351 57 K N 1.406 121.813 120.400 0.011 0.000 2.217 57 K HA -0.123 4.201 4.320 0.007 0.000 0.202 57 K C 1.593 178.199 176.600 0.010 0.000 1.051 57 K CA 1.469 57.761 56.287 0.008 0.000 0.952 57 K CB -0.097 32.406 32.500 0.005 0.000 0.736 57 K HN -0.090 8.166 8.250 0.010 0.000 0.453 58 A N -0.699 122.129 122.820 0.014 0.000 2.024 58 A HA -0.280 4.046 4.320 0.010 0.000 0.220 58 A C 1.830 179.425 177.584 0.019 0.000 1.164 58 A CA 2.810 54.856 52.037 0.016 0.000 0.643 58 A CB -0.931 18.082 19.000 0.021 0.000 0.806 58 A HN -0.051 7.972 8.150 0.015 0.136 0.451 59 K N -1.258 119.158 120.400 0.026 0.000 2.218 59 K HA -0.425 3.925 4.320 0.049 0.000 0.205 59 K C 1.999 178.612 176.600 0.021 0.000 1.046 59 K CA 2.642 58.951 56.287 0.035 0.000 0.933 59 K CB -1.044 31.480 32.500 0.041 0.000 0.728 59 K HN -0.345 7.891 8.250 0.026 0.030 0.454 60 Q N 0.333 120.137 119.800 0.006 0.000 2.297 60 Q HA -0.368 3.967 4.340 -0.009 0.000 0.208 60 Q C 1.317 177.301 176.000 -0.027 0.000 0.981 60 Q CA 2.654 58.451 55.803 -0.009 0.000 0.876 60 Q CB -0.491 28.241 28.738 -0.010 0.000 0.921 60 Q HN -0.018 8.220 8.270 0.008 0.038 0.446 61 S N -0.353 115.333 115.700 -0.022 0.000 2.365 61 S HA -0.289 4.151 4.470 -0.049 0.000 0.225 61 S C 2.366 176.912 174.600 -0.089 0.000 1.039 61 S CA 3.527 61.702 58.200 -0.042 0.000 1.033 61 S CB -0.277 62.912 63.200 -0.019 0.000 0.887 61 S HN -0.089 8.065 8.310 -0.006 0.153 0.447 62 I N -1.205 119.320 120.570 -0.074 0.000 2.439 62 I HA -0.219 3.760 4.170 -0.318 0.000 0.251 62 I C 0.728 176.748 176.117 -0.161 0.000 1.139 62 I CA 1.850 63.050 61.300 -0.167 0.000 1.438 62 I CB -0.698 37.281 38.000 -0.035 0.000 1.085 62 I HN -0.660 7.539 8.210 -0.019 0.000 0.427 63 R N 1.060 121.517 120.500 -0.072 0.000 2.096 63 R HA -0.296 4.029 4.340 -0.025 0.000 0.235 63 R C 2.338 178.581 176.300 -0.095 0.000 1.127 63 R CA 3.572 59.641 56.100 -0.052 0.000 0.968 63 R CB -0.607 29.680 30.300 -0.022 0.000 0.861 63 R HN -0.742 7.422 8.270 -0.042 0.080 0.440 64 A N -1.753 120.997 122.820 -0.117 0.000 1.877 64 A HA -0.238 4.016 4.320 -0.110 0.000 0.216 64 A C 1.338 178.783 177.584 -0.232 0.000 1.186 64 A CA 3.063 55.017 52.037 -0.139 0.000 0.620 64 A CB -0.735 18.197 19.000 -0.114 0.000 0.822 64 A HN -0.387 7.702 8.150 -0.101 0.000 0.443 65 K N -3.469 116.730 120.400 -0.335 0.000 2.031 65 K HA -0.144 3.802 4.320 -0.624 0.000 0.205 65 K C 2.140 178.293 176.600 -0.744 0.000 1.049 65 K CA 2.421 58.341 56.287 -0.611 0.000 0.939 65 K CB 0.151 32.303 32.500 -0.579 0.000 0.717 65 K HN -0.755 7.322 8.250 -0.290 0.000 0.438 66 C N -1.405 117.672 119.300 -0.372 0.000 2.413 66 C HA -0.293 4.340 4.460 0.288 0.000 0.276 66 C C 1.672 176.664 174.990 0.003 0.000 1.248 66 C CA 3.669 62.689 59.018 0.003 0.000 1.742 66 C CB -1.196 26.646 27.740 0.170 0.000 2.017 66 C HN 0.412 8.423 8.230 -0.365 0.000 0.481 67 T N 1.881 116.393 114.554 -0.070 0.000 2.849 67 T HA -0.472 3.884 4.350 0.009 0.000 0.270 67 T C 1.065 175.732 174.700 -0.056 0.000 1.066 67 T CA 4.348 66.424 62.100 -0.041 0.000 1.130 67 T CB -0.294 68.542 68.868 -0.053 0.000 0.864 67 T HN -0.479 7.699 8.240 -0.104 0.000 0.481 68 E N 1.707 121.813 120.200 -0.156 0.000 2.051 68 E HA -0.243 4.074 4.350 -0.054 0.000 0.189 68 E C 1.962 178.588 176.600 0.043 0.000 0.979 68 E CA 2.671 58.999 56.400 -0.120 0.000 0.803 68 E CB -0.214 29.360 29.700 -0.210 0.000 0.761 68 E HN -0.572 7.462 8.360 -0.279 0.158 0.451 69 Y N -0.890 119.520 120.300 0.184 0.000 2.274 69 Y HA -0.333 4.548 4.550 0.551 0.000 0.290 69 Y C 2.473 178.545 175.900 0.287 0.000 1.145 69 Y CA 2.094 60.407 58.100 0.355 0.000 1.203 69 Y CB -0.419 38.239 38.460 0.329 0.000 0.984 69 Y HN -0.394 7.677 8.280 -0.349 0.000 0.533 70 L N -5.704 115.702 121.223 0.306 0.000 2.291 70 L HA -0.140 4.316 4.340 0.193 0.000 0.214 70 L C 0.966 177.889 176.870 0.087 0.000 1.120 70 L CA 2.614 57.561 54.840 0.179 0.000 0.799 70 L CB -0.717 41.425 42.059 0.139 0.000 0.925 70 L HN -0.437 7.954 8.230 0.268 0.000 0.446 71 D N -1.153 119.285 120.400 0.063 0.000 2.201 71 D HA -0.060 4.577 4.640 -0.005 0.000 0.209 71 D C 2.558 178.835 176.300 -0.039 0.000 0.961 71 D CA 2.362 56.365 54.000 0.005 0.000 0.861 71 D CB 1.033 41.831 40.800 -0.002 0.000 0.997 71 D HN -0.633 7.640 8.370 0.091 0.152 0.486 72 R N -0.980 119.493 120.500 -0.044 0.000 2.152 72 R HA -0.227 4.038 4.340 -0.125 0.000 0.232 72 R C 2.110 178.194 176.300 -0.360 0.000 1.117 72 R CA 1.780 57.779 56.100 -0.169 0.000 0.981 72 R CB -0.864 29.364 30.300 -0.121 0.000 0.870 72 R HN 0.374 8.666 8.270 0.036 0.000 0.451 73 A N -0.899 121.727 122.820 -0.324 0.000 1.933 73 A HA -0.207 3.872 4.320 -0.402 0.000 0.218 73 A C 1.946 179.426 177.584 -0.173 0.000 1.175 73 A CA 3.052 54.932 52.037 -0.261 0.000 0.628 73 A CB -0.863 18.098 19.000 -0.066 0.000 0.814 73 A HN -0.515 7.513 8.150 -0.163 0.024 0.444 74 E N -3.560 116.561 120.200 -0.132 0.000 2.265 74 E HA -0.240 4.041 4.350 -0.115 0.000 0.196 74 E C 1.515 178.011 176.600 -0.172 0.000 0.996 74 E CA 1.914 58.240 56.400 -0.124 0.000 0.832 74 E CB -0.481 29.166 29.700 -0.088 0.000 0.756 74 E HN -0.399 7.772 8.360 -0.110 0.123 0.491 75 K N -1.261 119.027 120.400 -0.187 0.000 2.103 75 K HA -0.186 3.991 4.320 -0.239 0.000 0.204 75 K C 2.199 178.587 176.600 -0.354 0.000 1.052 75 K CA 1.879 58.032 56.287 -0.224 0.000 0.945 75 K CB -0.335 32.086 32.500 -0.132 0.000 0.722 75 K HN -0.693 7.314 8.250 -0.175 0.138 0.443 76 L N -1.353 119.712 121.223 -0.264 0.000 2.079 76 L HA -0.306 3.919 4.340 -0.191 0.000 0.210 76 L C 1.746 178.398 176.870 -0.363 0.000 1.081 76 L CA 1.968 56.660 54.840 -0.246 0.000 0.752 76 L CB -1.035 40.970 42.059 -0.091 0.000 0.896 76 L HN -0.544 7.547 8.230 -0.231 0.000 0.433 77 K N -1.602 118.624 120.400 -0.290 0.000 2.360 77 K HA -0.360 3.870 4.320 -0.149 0.000 0.201 77 K C 1.466 177.882 176.600 -0.307 0.000 1.046 77 K CA 2.653 58.804 56.287 -0.227 0.000 0.940 77 K CB -0.711 31.693 32.500 -0.161 0.000 0.748 77 K HN -0.581 7.498 8.250 -0.247 0.022 0.465 78 E N -1.144 118.722 120.200 -0.558 0.000 2.077 78 E HA -0.248 3.887 4.350 -0.358 0.000 0.193 78 E C 1.470 177.801 176.600 -0.448 0.000 0.989 78 E CA 2.441 58.474 56.400 -0.612 0.000 0.800 78 E CB 0.560 29.689 29.700 -0.951 0.000 0.746 78 E HN -0.440 7.441 8.360 -0.697 0.060 0.452 79 Y N -8.828 111.371 120.300 -0.169 0.000 2.425 79 Y HA 0.229 4.758 4.550 -0.035 0.000 0.261 79 Y C -0.115 175.776 175.900 -0.014 0.000 1.084 79 Y CA -2.031 56.006 58.100 -0.105 0.000 1.248 79 Y CB 0.452 38.819 38.460 -0.155 0.000 1.270 79 Y HN -0.412 7.296 8.280 -0.954 0.000 0.524 80 L N 3.747 125.056 121.223 0.143 0.000 2.841 80 L HA -0.320 4.395 4.340 0.269 -0.213 0.282 80 L C 1.182 178.125 176.870 0.122 0.000 1.130 80 L CA 0.209 55.142 54.840 0.154 0.000 0.996 80 L CB -0.744 41.350 42.059 0.058 0.000 1.364 80 L HN -0.250 7.983 8.230 0.004 0.000 0.466 81 K N 0.000 120.491 120.400 0.152 0.000 0.000 81 K HA 0.000 4.381 4.320 0.101 0.000 0.000 81 K CA 0.000 56.351 56.287 0.106 0.000 0.000 81 K CB 0.000 32.562 32.500 0.104 0.000 0.000 81 K HN 0.000 8.377 8.250 0.211 0.000 0.000