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 2hv1_1_B DATA FIRST_RESID 7 DATA SEQUENCE CQPTEFISRH NIEGIFTFVD HRCVATVGYQ PQELLGKNIV EFCHPEDQQL DATA SEQUENCE LRDSFQQVVK LKGQVLSVMF RFRSKNQEWL WMRTSSFTFQ NPYSDEIEYI DATA SEQUENCE ICTNTNVK 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 7 C HA 0.000 4.454 4.460 -0.010 0.000 0.325 7 C C 0.000 174.988 174.990 -0.003 0.000 1.270 7 C CA 0.000 59.012 59.018 -0.010 0.000 1.963 7 C CB 0.000 27.735 27.740 -0.009 0.000 2.134 8 Q N 3.416 123.215 119.800 -0.003 0.000 2.257 8 Q HA 0.521 4.869 4.340 0.013 0.000 0.262 8 Q C -2.268 173.740 176.000 0.012 0.000 0.997 8 Q CA -1.632 54.176 55.803 0.009 0.000 0.873 8 Q CB 0.122 28.868 28.738 0.014 0.000 1.312 8 Q HN -0.284 7.979 8.270 -0.011 0.000 0.450 9 P HA 0.104 4.536 4.420 0.019 0.000 0.277 9 P C -0.160 177.168 177.300 0.047 0.000 1.276 9 P CA -0.668 62.448 63.100 0.027 0.000 0.788 9 P CB 0.720 32.435 31.700 0.025 0.000 1.114 10 T N -0.798 113.786 114.554 0.050 0.000 3.820 10 T HA -0.089 4.314 4.350 0.088 0.000 0.224 10 T C -0.978 173.788 174.700 0.110 0.000 0.869 10 T CA -0.332 61.815 62.100 0.079 0.000 0.932 10 T CB -2.186 66.717 68.868 0.059 0.000 1.259 10 T HN 0.304 8.566 8.240 0.036 0.000 0.676 11 E N 1.068 121.352 120.200 0.139 0.000 2.321 11 E HA 1.052 5.725 4.350 0.062 -0.286 0.278 11 E C -2.148 174.579 176.600 0.212 0.000 0.902 11 E CA -1.353 55.111 56.400 0.106 0.000 0.758 11 E CB 3.979 33.690 29.700 0.017 0.000 1.213 11 E HN -0.363 7.978 8.360 0.132 0.098 0.426 12 F N -2.358 117.562 119.950 -0.051 0.000 2.678 12 F HA 0.478 4.975 4.527 -0.051 0.000 0.308 12 F C -2.922 172.843 175.800 -0.058 0.000 1.118 12 F CA -1.515 56.449 58.000 -0.060 0.000 0.959 12 F CB 2.767 41.719 39.000 -0.080 0.000 1.305 12 F HN 0.555 8.674 8.300 -0.301 0.000 0.443 13 I N 1.387 121.977 120.570 0.034 0.000 2.322 13 I HA 0.093 4.177 4.170 -0.143 0.000 0.292 13 I C -1.151 174.979 176.117 0.023 0.000 1.060 13 I CA -0.786 60.488 61.300 -0.042 0.000 1.309 13 I CB 0.593 38.595 38.000 0.003 0.000 1.415 13 I HN 0.384 8.674 8.210 0.133 0.000 0.492 14 S N 10.417 126.064 115.700 -0.088 0.000 2.592 14 S HA 0.283 4.872 4.470 0.199 0.000 0.305 14 S C -0.750 173.798 174.600 -0.087 0.000 1.118 14 S CA -0.729 57.483 58.200 0.021 0.000 1.075 14 S CB -0.154 63.057 63.200 0.019 0.000 1.107 14 S HN 0.844 8.904 8.310 -0.214 0.121 0.503 15 R N 7.223 127.748 120.500 0.041 0.000 2.242 15 R HA 0.283 4.829 4.340 0.059 -0.170 0.334 15 R C -0.742 175.630 176.300 0.118 0.000 1.071 15 R CA -0.097 56.016 56.100 0.023 0.000 0.922 15 R CB -0.372 29.861 30.300 -0.112 0.000 1.023 15 R HN 0.081 8.412 8.270 0.102 0.000 0.458 16 H N 0.763 119.863 119.070 0.050 0.000 2.966 16 H HA 0.780 5.454 4.556 0.014 -0.109 0.330 16 H C -1.345 173.984 175.328 0.003 0.000 1.292 16 H CA -3.227 52.804 56.048 -0.028 0.000 1.127 16 H CB 3.265 32.851 29.762 -0.294 0.000 1.863 16 H HN 0.564 9.082 8.280 0.397 0.000 0.543 17 N N -0.668 118.014 118.700 -0.031 0.000 2.364 17 N HA 0.131 4.883 4.740 0.020 0.000 0.264 17 N C 1.882 177.156 175.510 -0.393 0.000 1.263 17 N CA -1.772 51.209 53.050 -0.114 0.000 0.959 17 N CB 1.403 39.842 38.487 -0.079 0.000 1.204 17 N HN -0.155 8.206 8.380 -0.032 0.000 0.550 18 I N -6.430 113.961 120.570 -0.299 0.000 2.423 18 I HA -0.352 3.540 4.170 -0.463 0.000 0.254 18 I C 0.007 175.744 176.117 -0.632 0.000 1.151 18 I CA 2.873 63.924 61.300 -0.415 0.000 1.421 18 I CB -0.365 37.509 38.000 -0.211 0.000 1.079 18 I HN 0.366 8.476 8.210 -0.167 0.000 0.431 19 E N -1.545 118.371 120.200 -0.473 0.000 2.427 19 E HA -0.188 3.930 4.350 -0.387 0.000 0.196 19 E C 0.016 176.292 176.600 -0.540 0.000 1.028 19 E CA 0.169 56.319 56.400 -0.416 0.000 0.864 19 E CB -0.140 29.423 29.700 -0.229 0.000 0.813 19 E HN -0.136 8.096 8.360 -0.353 -0.084 0.514 20 G N -2.836 105.477 108.800 -0.811 0.000 2.195 20 G HA2 -0.317 2.772 3.960 -1.453 0.000 0.224 20 G HA3 -0.317 3.331 3.960 -0.521 0.000 0.224 20 G C -0.183 174.420 174.900 -0.494 0.000 0.990 20 G CA -0.208 44.395 45.100 -0.829 0.000 0.639 20 G HN -0.216 7.456 8.290 -0.868 0.097 0.514 21 I N 3.797 124.194 120.570 -0.289 0.000 2.671 21 I HA -0.105 4.298 4.170 0.060 -0.197 0.285 21 I C 0.171 176.300 176.117 0.019 0.000 1.148 21 I CA -0.780 60.487 61.300 -0.054 0.000 1.386 21 I CB -2.374 35.621 38.000 -0.009 0.000 1.406 21 I HN -0.245 7.925 8.210 -0.314 -0.148 0.540 22 F N 8.997 129.077 119.950 0.217 0.000 2.578 22 F HA -0.159 4.544 4.527 0.294 0.000 0.381 22 F C 1.154 177.034 175.800 0.133 0.000 1.069 22 F CA 1.875 59.997 58.000 0.204 0.000 1.231 22 F CB -0.394 38.689 39.000 0.139 0.000 1.086 22 F HN -0.061 8.491 8.300 0.421 0.000 0.564 23 T N 6.649 121.369 114.554 0.277 0.000 3.021 23 T HA 0.013 4.469 4.350 0.178 0.000 0.245 23 T C -0.860 173.983 174.700 0.239 0.000 1.028 23 T CA 2.144 64.363 62.100 0.197 0.000 1.139 23 T CB 1.156 70.101 68.868 0.128 0.000 0.884 23 T HN 0.646 8.950 8.240 0.282 0.105 0.457 24 F N 2.741 122.712 119.950 0.034 0.000 2.607 24 F HA 0.216 4.739 4.527 -0.007 0.000 0.322 24 F C -3.170 172.637 175.800 0.012 0.000 1.176 24 F CA -0.308 57.682 58.000 -0.017 0.000 0.977 24 F CB 3.559 42.499 39.000 -0.101 0.000 1.242 24 F HN 0.085 8.530 8.300 0.242 0.000 0.465 25 V N 7.305 126.868 119.914 -0.584 0.000 2.540 25 V HA 0.402 4.591 4.120 -0.142 -0.154 0.302 25 V C -0.733 174.948 176.094 -0.688 0.000 1.035 25 V CA -2.551 59.508 62.300 -0.402 0.000 0.873 25 V CB 2.314 33.984 31.823 -0.255 0.000 0.992 25 V HN 0.020 7.766 8.190 -0.739 0.000 0.428 26 D N 5.500 125.676 120.400 -0.372 0.000 2.368 26 D HA -0.020 4.286 4.640 -0.557 0.000 0.240 26 D C 0.714 176.842 176.300 -0.286 0.000 1.169 26 D CA -0.961 52.837 54.000 -0.338 0.000 0.906 26 D CB 1.884 42.651 40.800 -0.055 0.000 1.187 26 D HN -0.219 8.084 8.370 -0.111 0.000 0.435 27 H N 2.388 121.362 119.070 -0.159 0.000 3.332 27 H HA -0.014 4.416 4.556 -0.211 0.000 0.235 27 H C -0.666 174.579 175.328 -0.138 0.000 1.633 27 H CA 0.845 56.798 56.048 -0.158 0.000 1.288 27 H CB -1.561 28.138 29.762 -0.104 0.000 1.547 27 H HN 0.406 8.527 8.280 -0.264 0.000 0.622 28 R N -2.346 118.106 120.500 -0.081 0.000 2.513 28 R HA 0.241 4.557 4.340 -0.040 0.000 0.245 28 R C 0.638 176.770 176.300 -0.280 0.000 0.908 28 R CA 0.215 56.270 56.100 -0.075 0.000 1.023 28 R CB 1.929 32.274 30.300 0.074 0.000 1.338 28 R HN 0.139 8.211 8.270 -0.158 0.103 0.575 29 C N -1.387 117.492 119.300 -0.701 0.000 2.419 29 C HA -0.282 3.201 4.460 -1.629 0.000 0.281 29 C C 1.434 176.134 174.990 -0.482 0.000 1.336 29 C CA 3.607 61.935 59.018 -1.150 0.000 1.770 29 C CB -0.676 26.229 27.740 -1.392 0.000 1.929 29 C HN -0.731 7.133 8.230 -0.610 0.000 0.509 30 V N 1.497 121.229 119.914 -0.304 0.000 2.392 30 V HA -0.435 3.572 4.120 -0.188 0.000 0.249 30 V C 1.513 177.521 176.094 -0.143 0.000 1.059 30 V CA 3.614 65.800 62.300 -0.190 0.000 1.051 30 V CB -0.423 31.312 31.823 -0.147 0.000 0.658 30 V HN -0.180 7.800 8.190 -0.294 0.034 0.455 31 A N -3.634 119.115 122.820 -0.119 0.000 2.132 31 A HA -0.009 4.271 4.320 -0.066 0.000 0.213 31 A C 0.927 178.488 177.584 -0.039 0.000 1.154 31 A CA 1.793 53.790 52.037 -0.067 0.000 0.753 31 A CB -0.349 18.627 19.000 -0.040 0.000 0.826 31 A HN -0.471 7.587 8.150 -0.134 0.011 0.469 32 T N -1.175 113.351 114.554 -0.048 0.000 2.866 32 T HA -0.093 4.297 4.350 0.067 0.000 0.250 32 T C 0.903 175.632 174.700 0.047 0.000 1.033 32 T CA 2.590 64.717 62.100 0.046 0.000 1.145 32 T CB 0.919 69.905 68.868 0.197 0.000 0.866 32 T HN -0.653 7.336 8.240 -0.128 0.174 0.434 33 V N -6.481 113.432 119.914 -0.002 0.000 3.548 33 V HA 0.442 4.586 4.120 0.041 0.000 0.279 33 V C -0.084 175.932 176.094 -0.130 0.000 1.446 33 V CA -0.820 61.496 62.300 0.027 0.000 1.023 33 V CB 1.348 33.324 31.823 0.254 0.000 0.820 33 V HN -0.049 7.973 8.190 -0.099 0.108 0.438 34 G N 0.024 108.732 108.800 -0.155 0.000 2.268 34 G HA2 -0.497 3.546 3.960 -0.165 0.000 0.240 34 G HA3 -0.497 3.318 3.960 -0.242 0.000 0.240 34 G C -0.812 173.960 174.900 -0.214 0.000 1.010 34 G CA 0.793 45.772 45.100 -0.203 0.000 0.618 34 G HN -0.294 7.910 8.290 -0.143 0.000 0.516 35 Y N 2.169 122.356 120.300 -0.190 0.000 2.544 35 Y HA -0.213 4.356 4.550 -0.192 -0.134 0.330 35 Y C 0.131 175.872 175.900 -0.265 0.000 1.136 35 Y CA -0.264 57.697 58.100 -0.232 0.000 1.417 35 Y CB -0.462 37.817 38.460 -0.302 0.000 1.229 35 Y HN -0.260 7.843 8.280 -0.115 0.109 0.532 36 Q N 3.809 123.597 119.800 -0.020 0.000 2.373 36 Q HA 0.238 4.505 4.340 -0.122 0.000 0.255 36 Q C -0.897 175.016 176.000 -0.145 0.000 0.980 36 Q CA -1.736 54.012 55.803 -0.091 0.000 0.882 36 Q CB -0.856 27.847 28.738 -0.058 0.000 1.249 36 Q HN 0.601 9.355 8.270 0.052 -0.452 0.438 37 P HA -0.329 3.913 4.420 -0.297 0.000 0.216 37 P C 1.218 178.429 177.300 -0.148 0.000 1.153 37 P CA 2.937 65.914 63.100 -0.205 0.000 0.858 37 P CB 0.245 31.843 31.700 -0.170 0.000 0.789 38 Q N -4.699 115.053 119.800 -0.081 0.000 2.226 38 Q HA -0.301 4.027 4.340 -0.021 0.000 0.204 38 Q C 1.106 177.085 176.000 -0.035 0.000 0.975 38 Q CA 2.966 58.747 55.803 -0.036 0.000 0.866 38 Q CB -1.161 27.570 28.738 -0.012 0.000 0.915 38 Q HN 0.432 8.652 8.270 -0.067 0.010 0.440 39 E N -2.712 117.446 120.200 -0.070 0.000 2.152 39 E HA -0.218 4.129 4.350 -0.004 0.000 0.192 39 E C 1.077 177.591 176.600 -0.143 0.000 0.983 39 E CA 1.376 57.733 56.400 -0.072 0.000 0.818 39 E CB -0.002 29.666 29.700 -0.052 0.000 0.758 39 E HN -0.465 7.689 8.360 -0.087 0.153 0.467 40 L N -2.413 118.645 121.223 -0.273 0.000 2.209 40 L HA -0.062 4.076 4.340 -0.337 0.000 0.207 40 L C 0.109 177.021 176.870 0.071 0.000 1.094 40 L CA 0.372 54.999 54.840 -0.354 0.000 0.790 40 L CB 0.218 41.684 42.059 -0.988 0.000 0.932 40 L HN -0.714 7.230 8.230 -0.278 0.119 0.447 41 L N -2.499 118.755 121.223 0.051 0.000 2.562 41 L HA -0.386 4.313 4.340 0.234 -0.218 0.271 41 L C 1.093 178.060 176.870 0.163 0.000 1.167 41 L CA 1.101 56.028 54.840 0.146 0.000 0.917 41 L CB -1.189 40.917 42.059 0.079 0.000 1.187 41 L HN -0.410 7.709 8.230 -0.043 0.086 0.482 42 G N 2.477 111.397 108.800 0.200 0.000 2.157 42 G HA2 -0.370 3.667 3.960 0.127 0.000 0.248 42 G HA3 -0.370 3.662 3.960 0.119 0.000 0.248 42 G C -0.738 174.271 174.900 0.182 0.000 0.979 42 G CA 0.121 45.313 45.100 0.153 0.000 0.650 42 G HN 0.024 8.459 8.290 0.241 0.000 0.529 43 K N -0.327 120.255 120.400 0.303 0.000 2.267 43 K HA 0.326 4.774 4.320 0.212 0.000 0.246 43 K C -1.062 175.794 176.600 0.426 0.000 0.954 43 K CA -2.515 53.989 56.287 0.362 0.000 0.824 43 K CB 3.054 35.889 32.500 0.559 0.000 1.167 43 K HN -0.286 8.133 8.250 0.381 0.059 0.431 44 N N 2.235 121.097 118.700 0.270 0.000 2.499 44 N HA 0.163 4.989 4.740 0.093 -0.030 0.281 44 N C 0.745 176.514 175.510 0.433 0.000 1.098 44 N CA 0.162 53.326 53.050 0.190 0.000 0.979 44 N CB 0.637 39.147 38.487 0.039 0.000 1.121 44 N HN 0.709 9.625 8.380 0.150 -0.446 0.466 45 I N 5.194 126.020 120.570 0.425 0.000 2.454 45 I HA -0.290 4.686 4.170 1.344 0.000 0.254 45 I C 0.196 176.705 176.117 0.652 0.000 1.156 45 I CA 2.631 64.406 61.300 0.792 0.000 1.433 45 I CB 0.215 38.576 38.000 0.601 0.000 1.082 45 I HN -0.183 7.984 8.210 0.108 0.108 0.432 46 V N -2.202 117.913 119.914 0.335 0.000 2.809 46 V HA -0.353 3.899 4.120 0.219 0.000 0.256 46 V C 1.329 177.495 176.094 0.120 0.000 1.080 46 V CA 2.667 65.088 62.300 0.202 0.000 1.102 46 V CB 0.143 32.028 31.823 0.103 0.000 0.705 46 V HN 0.084 8.383 8.190 0.241 0.035 0.475 47 E N 1.097 121.307 120.200 0.016 0.000 2.106 47 E HA -0.284 3.976 4.350 -0.150 0.000 0.192 47 E C 1.267 177.676 176.600 -0.318 0.000 0.984 47 E CA 3.133 59.381 56.400 -0.254 0.000 0.806 47 E CB 0.051 29.423 29.700 -0.547 0.000 0.750 47 E HN -0.351 7.894 8.360 0.087 0.167 0.458 48 F N -5.142 114.858 119.950 0.083 0.000 2.693 48 F HA 0.102 4.585 4.527 -0.073 0.000 0.303 48 F C -1.131 174.638 175.800 -0.052 0.000 1.097 48 F CA -0.335 57.582 58.000 -0.139 0.000 1.330 48 F CB -0.343 38.334 39.000 -0.538 0.000 1.067 48 F HN -0.880 7.526 8.300 0.176 0.000 0.565 49 C N 0.564 120.084 119.300 0.368 0.000 2.405 49 C HA 0.098 4.990 4.460 0.719 0.000 0.365 49 C C -0.375 174.816 174.990 0.335 0.000 1.233 49 C CA -1.173 58.135 59.018 0.484 0.000 2.230 49 C CB 1.601 29.534 27.740 0.320 0.000 2.443 49 C HN -0.657 7.522 8.230 0.280 0.219 0.556 50 H N 7.721 126.807 119.070 0.027 0.000 3.070 50 H HA -0.016 3.766 4.556 -1.290 0.000 0.313 50 H C -0.519 174.634 175.328 -0.293 0.000 0.997 50 H CA 0.328 56.009 56.048 -0.612 0.000 1.438 50 H CB 1.441 30.770 29.762 -0.723 0.000 1.455 50 H HN 0.206 8.759 8.280 0.456 0.000 0.575 51 P HA -0.286 4.183 4.420 -0.172 -0.152 0.215 51 P C 1.013 178.118 177.300 -0.325 0.000 1.163 51 P CA 2.878 65.783 63.100 -0.326 0.000 0.894 51 P CB 0.195 31.703 31.700 -0.320 0.000 0.791 52 E N -4.615 115.269 120.200 -0.526 0.000 2.472 52 E HA -0.173 4.058 4.350 -0.199 0.000 0.200 52 E C -0.080 176.443 176.600 -0.128 0.000 1.046 52 E CA 1.788 58.013 56.400 -0.292 0.000 0.871 52 E CB -1.081 28.440 29.700 -0.298 0.000 0.806 52 E HN 0.434 8.219 8.360 -0.958 0.000 0.533 53 D N -2.754 117.584 120.400 -0.104 0.000 2.503 53 D HA 0.214 4.875 4.640 0.035 0.000 0.218 53 D C 0.097 176.371 176.300 -0.043 0.000 1.183 53 D CA 0.395 54.405 54.000 0.016 0.000 0.827 53 D CB 1.081 41.980 40.800 0.165 0.000 1.034 53 D HN 0.161 8.189 8.370 -0.202 0.221 0.510 54 Q N 0.970 120.731 119.800 -0.066 0.000 2.020 54 Q HA -0.325 3.978 4.340 -0.062 0.000 0.202 54 Q C 2.056 178.025 176.000 -0.050 0.000 0.982 54 Q CA 3.766 59.535 55.803 -0.056 0.000 0.838 54 Q CB 0.123 28.835 28.738 -0.042 0.000 0.899 54 Q HN -0.382 7.657 8.270 -0.093 0.175 0.423 55 Q N -0.868 118.908 119.800 -0.040 0.000 2.170 55 Q HA -0.267 4.065 4.340 -0.013 0.000 0.203 55 Q C 1.742 177.724 176.000 -0.030 0.000 0.976 55 Q CA 2.808 58.596 55.803 -0.024 0.000 0.858 55 Q CB -0.999 27.727 28.738 -0.020 0.000 0.907 55 Q HN 0.091 8.333 8.270 -0.046 0.000 0.433 56 L N -0.303 120.898 121.223 -0.037 0.000 1.989 56 L HA -0.313 4.019 4.340 -0.013 0.000 0.211 56 L C 1.642 178.450 176.870 -0.103 0.000 1.071 56 L CA 3.400 58.220 54.840 -0.033 0.000 0.749 56 L CB -0.408 41.662 42.059 0.019 0.000 0.890 56 L HN -0.348 7.757 8.230 -0.034 0.104 0.431 57 L N -1.625 119.474 121.223 -0.207 0.000 2.056 57 L HA -0.465 3.603 4.340 -0.453 0.000 0.207 57 L C 1.821 178.543 176.870 -0.247 0.000 1.078 57 L CA 3.082 57.687 54.840 -0.391 0.000 0.749 57 L CB -0.367 41.349 42.059 -0.573 0.000 0.901 57 L HN -0.133 7.982 8.230 -0.193 0.000 0.433 58 R N -0.449 120.037 120.500 -0.023 0.000 2.080 58 R HA -0.508 4.040 4.340 0.346 0.000 0.236 58 R C 1.903 178.256 176.300 0.088 0.000 1.137 58 R CA 4.022 60.199 56.100 0.128 0.000 0.943 58 R CB -0.273 30.064 30.300 0.063 0.000 0.846 58 R HN 0.232 8.304 8.270 -0.049 0.169 0.431 59 D N -2.575 117.833 120.400 0.014 0.000 2.144 59 D HA -0.188 4.469 4.640 0.028 0.000 0.199 59 D C 2.273 178.571 176.300 -0.004 0.000 0.984 59 D CA 3.172 57.178 54.000 0.010 0.000 0.834 59 D CB -0.211 40.587 40.800 -0.002 0.000 0.955 59 D HN 0.218 8.473 8.370 -0.008 0.110 0.465 60 S N 1.046 116.703 115.700 -0.071 0.000 2.382 60 S HA -0.277 4.158 4.470 -0.059 0.000 0.228 60 S C 2.127 176.669 174.600 -0.096 0.000 1.027 60 S CA 3.820 61.950 58.200 -0.117 0.000 0.991 60 S CB -0.139 62.933 63.200 -0.214 0.000 0.823 60 S HN -0.513 7.652 8.310 -0.099 0.086 0.469 61 F N 1.639 121.574 119.950 -0.025 0.000 2.134 61 F HA -0.363 4.153 4.527 -0.018 0.000 0.299 61 F C 2.206 177.987 175.800 -0.032 0.000 1.097 61 F CA 3.578 61.558 58.000 -0.034 0.000 1.264 61 F CB -0.512 38.447 39.000 -0.069 0.000 1.001 61 F HN -0.018 8.123 8.300 -0.079 0.112 0.479 62 Q N -2.798 117.098 119.800 0.160 0.000 2.167 62 Q HA -0.315 4.067 4.340 0.070 0.000 0.202 62 Q C 2.816 178.844 176.000 0.047 0.000 0.970 62 Q CA 2.573 58.422 55.803 0.077 0.000 0.855 62 Q CB -0.888 27.880 28.738 0.049 0.000 0.911 62 Q HN -0.487 7.800 8.270 0.158 0.078 0.438 63 Q N -0.215 119.607 119.800 0.036 0.000 2.050 63 Q HA -0.336 4.011 4.340 0.011 0.000 0.202 63 Q C 2.671 178.680 176.000 0.014 0.000 0.980 63 Q CA 3.482 59.295 55.803 0.016 0.000 0.840 63 Q CB -0.016 28.724 28.738 0.003 0.000 0.898 63 Q HN 0.053 8.243 8.270 0.038 0.103 0.424 64 V N 0.080 120.010 119.914 0.027 0.000 2.626 64 V HA -0.366 3.751 4.120 -0.005 0.000 0.252 64 V C 1.594 177.691 176.094 0.004 0.000 1.067 64 V CA 3.003 65.314 62.300 0.018 0.000 1.081 64 V CB -0.134 31.721 31.823 0.053 0.000 0.686 64 V HN 0.004 8.218 8.190 0.040 0.000 0.468 65 V N 0.673 120.603 119.914 0.027 0.000 2.427 65 V HA -0.490 3.628 4.120 -0.003 0.000 0.248 65 V C 1.170 177.258 176.094 -0.011 0.000 1.051 65 V CA 3.894 66.198 62.300 0.007 0.000 1.048 65 V CB -0.187 31.645 31.823 0.015 0.000 0.666 65 V HN -0.617 7.490 8.190 0.053 0.115 0.456 66 K N -1.345 119.052 120.400 -0.005 0.000 2.217 66 K HA -0.213 4.100 4.320 -0.012 0.000 0.202 66 K C 1.338 177.926 176.600 -0.020 0.000 1.051 66 K CA 2.430 58.711 56.287 -0.010 0.000 0.952 66 K CB 0.271 32.769 32.500 -0.004 0.000 0.736 66 K HN -0.547 7.618 8.250 0.005 0.088 0.453 67 L N -2.215 118.992 121.223 -0.027 0.000 1.993 67 L HA -0.169 4.155 4.340 -0.028 0.000 0.206 67 L C 0.139 176.970 176.870 -0.065 0.000 1.074 67 L CA 1.193 56.009 54.840 -0.040 0.000 0.746 67 L CB 0.778 42.810 42.059 -0.044 0.000 0.896 67 L HN -0.596 7.485 8.230 -0.021 0.137 0.435 68 K N -3.367 116.974 120.400 -0.097 0.000 6.692 68 K HA -0.337 3.897 4.320 -0.143 0.000 0.775 68 K C -0.084 176.408 176.600 -0.179 0.000 2.128 68 K CA 0.697 56.909 56.287 -0.126 0.000 1.684 68 K CB -0.892 31.562 32.500 -0.077 0.000 1.997 68 K HN -0.038 8.157 8.250 -0.092 0.000 0.306 69 G N 0.571 109.165 108.800 -0.343 0.000 2.148 69 G HA2 -0.513 3.186 3.960 -0.600 0.000 0.254 69 G HA3 -0.513 3.509 3.960 -0.156 -0.156 0.254 69 G C -0.840 173.806 174.900 -0.423 0.000 0.981 69 G CA 0.353 45.208 45.100 -0.408 0.000 0.670 69 G HN 0.111 8.160 8.290 -0.402 0.000 0.528 70 Q N -1.380 118.153 119.800 -0.446 0.000 2.433 70 Q HA 0.336 4.715 4.340 0.066 0.000 0.279 70 Q C -1.591 174.359 176.000 -0.084 0.000 1.105 70 Q CA -1.941 53.784 55.803 -0.131 0.000 0.815 70 Q CB 4.177 32.891 28.738 -0.041 0.000 1.403 70 Q HN -0.603 7.339 8.270 -0.464 0.050 0.435 71 V N 2.094 122.130 119.914 0.203 0.000 2.483 71 V HA 0.682 5.183 4.120 0.247 -0.233 0.295 71 V C -1.499 174.666 176.094 0.118 0.000 1.035 71 V CA -2.685 59.769 62.300 0.255 0.000 0.896 71 V CB 1.980 34.015 31.823 0.353 0.000 0.986 71 V HN 0.170 8.490 8.190 0.217 0.000 0.447 72 L N 9.291 130.566 121.223 0.088 0.000 2.342 72 L HA 0.516 4.885 4.340 0.047 0.000 0.276 72 L C -1.919 174.977 176.870 0.044 0.000 0.997 72 L CA -0.918 53.951 54.840 0.048 0.000 0.838 72 L CB 3.209 45.280 42.059 0.020 0.000 1.224 72 L HN 1.101 9.271 8.230 0.104 0.123 0.416 73 S N 7.250 122.976 115.700 0.044 0.000 2.439 73 S HA 0.353 5.060 4.470 0.045 -0.211 0.282 73 S C -0.727 173.906 174.600 0.055 0.000 1.170 73 S CA -0.713 57.513 58.200 0.044 0.000 1.054 73 S CB 0.189 63.410 63.200 0.035 0.000 0.956 73 S HN 0.370 8.707 8.310 0.044 0.000 0.490 74 V N 6.193 126.159 119.914 0.087 0.000 2.555 74 V HA 0.359 4.545 4.120 0.111 0.000 0.302 74 V C -2.230 174.008 176.094 0.240 0.000 1.038 74 V CA -1.721 60.666 62.300 0.145 0.000 0.887 74 V CB 3.228 35.120 31.823 0.116 0.000 0.991 74 V HN 0.838 8.972 8.190 0.089 0.108 0.434 75 M N 8.497 128.243 119.600 0.243 0.000 2.066 75 M HA 0.484 5.283 4.480 0.166 -0.220 0.340 75 M C -1.395 175.186 176.300 0.468 0.000 1.053 75 M CA -0.686 54.774 55.300 0.267 0.000 0.983 75 M CB 0.397 33.106 32.600 0.182 0.000 1.520 75 M HN 0.178 8.590 8.290 0.202 0.000 0.428 76 F N 1.111 121.235 119.950 0.290 0.000 2.790 76 F HA 0.561 5.226 4.527 0.230 0.000 0.337 76 F C -2.743 173.064 175.800 0.012 0.000 1.163 76 F CA -3.167 54.942 58.000 0.182 0.000 0.997 76 F CB 1.580 40.657 39.000 0.127 0.000 1.437 76 F HN 0.344 8.562 8.300 -0.137 0.000 0.512 77 R N -0.826 119.614 120.500 -0.099 0.000 2.295 77 R HA 0.649 4.943 4.340 -0.427 -0.211 0.324 77 R C -1.803 174.696 176.300 0.330 0.000 0.968 77 R CA -0.975 54.941 56.100 -0.306 0.000 0.837 77 R CB 1.684 31.462 30.300 -0.870 0.000 1.133 77 R HN 0.523 8.886 8.270 0.154 0.000 0.450 78 F N 4.792 124.836 119.950 0.156 0.000 2.432 78 F HA 0.445 5.492 4.527 0.692 -0.104 0.329 78 F C -1.636 174.425 175.800 0.436 0.000 1.076 78 F CA -1.639 56.622 58.000 0.435 0.000 1.018 78 F CB 4.247 43.407 39.000 0.268 0.000 1.201 78 F HN 0.971 9.383 8.300 0.187 0.000 0.489 79 R N 5.720 126.142 120.500 -0.129 0.000 2.308 79 R HA 0.577 4.875 4.340 -0.473 -0.242 0.305 79 R C -0.444 175.784 176.300 -0.120 0.000 1.053 79 R CA -0.816 55.082 56.100 -0.335 0.000 0.957 79 R CB 2.028 32.044 30.300 -0.472 0.000 1.022 79 R HN 0.272 8.192 8.270 -0.584 0.000 0.461 80 S N 4.002 119.601 115.700 -0.169 0.000 2.694 80 S HA 0.152 4.625 4.470 -0.055 -0.036 0.278 80 S C 0.546 174.796 174.600 -0.584 0.000 1.152 80 S CA -0.893 57.181 58.200 -0.210 0.000 1.010 80 S CB 1.970 65.070 63.200 -0.167 0.000 1.104 80 S HN 0.409 8.551 8.310 -0.280 0.000 0.547 81 K N -0.012 119.905 120.400 -0.805 0.000 2.439 81 K HA -0.134 3.344 4.320 -1.403 0.000 0.197 81 K C 0.736 177.072 176.600 -0.439 0.000 1.041 81 K CA 1.069 56.818 56.287 -0.897 0.000 0.970 81 K CB -0.314 31.778 32.500 -0.679 0.000 0.773 81 K HN 0.485 8.380 8.250 -0.591 0.000 0.479 82 N N -1.551 116.950 118.700 -0.332 0.000 2.336 82 N HA 0.035 4.656 4.740 -0.197 0.000 0.189 82 N C -0.569 174.800 175.510 -0.236 0.000 1.113 82 N CA 0.237 53.150 53.050 -0.228 0.000 0.858 82 N CB 0.219 38.600 38.487 -0.177 0.000 0.970 82 N HN -0.579 7.536 8.380 -0.341 0.060 0.471 83 Q N -5.834 113.787 119.800 -0.299 0.000 2.489 83 Q HA -0.426 3.746 4.340 -0.387 -0.064 0.259 83 Q C -1.564 174.122 176.000 -0.524 0.000 0.934 83 Q CA 1.558 57.143 55.803 -0.363 0.000 1.131 83 Q CB -2.108 26.483 28.738 -0.245 0.000 1.472 83 Q HN -0.060 7.793 8.270 -0.337 0.215 0.560 84 E N -3.088 116.851 120.200 -0.434 0.000 2.283 84 E HA 0.169 4.264 4.350 -0.424 0.000 0.267 84 E C -1.370 174.952 176.600 -0.464 0.000 1.045 84 E CA -1.783 54.381 56.400 -0.395 0.000 0.884 84 E CB 1.927 31.520 29.700 -0.179 0.000 1.106 84 E HN -0.703 7.412 8.360 -0.341 0.041 0.408 85 W N -0.388 120.855 121.300 -0.094 0.000 2.316 85 W HA 0.311 5.060 4.660 -0.141 -0.173 0.308 85 W C -0.074 176.321 176.519 -0.206 0.000 1.106 85 W CA -1.623 55.610 57.345 -0.186 0.000 1.262 85 W CB 0.820 30.077 29.460 -0.339 0.000 1.233 85 W HN 0.024 8.154 8.180 -0.083 0.000 0.447 86 L N -1.252 120.017 121.223 0.077 0.000 2.342 86 L HA 0.558 4.919 4.340 0.034 0.000 0.271 86 L C -1.316 175.525 176.870 -0.049 0.000 1.008 86 L CA -1.960 52.900 54.840 0.034 0.000 0.818 86 L CB 2.141 44.256 42.059 0.093 0.000 1.296 86 L HN 0.624 8.952 8.230 0.162 0.000 0.427 87 W N 1.450 122.765 121.300 0.024 0.000 2.356 87 W HA 0.125 4.922 4.660 -0.062 -0.175 0.311 87 W C -0.611 175.841 176.519 -0.113 0.000 1.328 87 W CA 0.406 57.724 57.345 -0.046 0.000 1.251 87 W CB 0.410 29.851 29.460 -0.032 0.000 1.280 87 W HN 0.352 8.579 8.180 0.287 0.126 0.524 88 M N 4.477 124.026 119.600 -0.086 0.000 2.243 88 M HA 0.452 4.988 4.480 -0.098 -0.115 0.324 88 M C -2.142 173.994 176.300 -0.273 0.000 1.031 88 M CA -1.463 53.686 55.300 -0.252 0.000 0.949 88 M CB 4.304 36.610 32.600 -0.491 0.000 1.615 88 M HN 1.249 9.295 8.290 -0.221 0.112 0.430 89 R N 8.285 128.713 120.500 -0.120 0.000 2.825 89 R HA 0.481 4.994 4.340 -0.007 -0.177 0.261 89 R C -0.269 175.997 176.300 -0.056 0.000 1.341 89 R CA -1.323 54.748 56.100 -0.048 0.000 1.353 89 R CB 0.206 30.497 30.300 -0.015 0.000 1.191 89 R HN 1.062 9.164 8.270 -0.091 0.113 0.590 90 T N 10.112 124.659 114.554 -0.011 0.000 2.738 90 T HA -0.062 4.408 4.350 -0.083 -0.170 0.293 90 T C -1.045 173.674 174.700 0.033 0.000 0.913 90 T CA 1.258 63.372 62.100 0.023 0.000 1.103 90 T CB 0.396 69.401 68.868 0.229 0.000 0.880 90 T HN 0.383 8.638 8.240 0.025 0.000 0.526 91 S N 10.089 125.786 115.700 -0.005 0.000 2.464 91 S HA 0.342 4.987 4.470 0.042 -0.149 0.313 91 S C -0.619 174.020 174.600 0.065 0.000 1.078 91 S CA -0.922 57.295 58.200 0.029 0.000 1.096 91 S CB -0.662 62.545 63.200 0.013 0.000 1.032 91 S HN 0.864 9.021 8.310 -0.053 0.121 0.498 92 S N 8.215 123.966 115.700 0.085 0.000 2.474 92 S HA 0.247 4.987 4.470 0.164 -0.172 0.276 92 S C -1.284 173.438 174.600 0.202 0.000 1.227 92 S CA 0.981 59.265 58.200 0.141 0.000 1.050 92 S CB 0.666 63.926 63.200 0.100 0.000 0.939 92 S HN 0.743 9.002 8.310 0.057 0.086 0.490 93 F N 8.092 128.086 119.950 0.072 0.000 2.477 93 F HA 0.686 5.481 4.527 0.073 -0.225 0.335 93 F C -1.476 174.394 175.800 0.116 0.000 1.130 93 F CA -2.269 55.774 58.000 0.072 0.000 0.948 93 F CB 4.346 43.362 39.000 0.027 0.000 1.154 93 F HN 1.050 9.402 8.300 0.310 0.134 0.439 94 T N 8.800 123.152 114.554 -0.337 0.000 2.727 94 T HA 0.112 4.486 4.350 0.039 0.000 0.295 94 T C -0.849 173.771 174.700 -0.132 0.000 0.915 94 T CA -0.506 61.502 62.100 -0.153 0.000 1.066 94 T CB 0.178 68.961 68.868 -0.142 0.000 0.891 94 T HN 0.131 8.049 8.240 -0.536 0.000 0.516 95 F N 7.423 127.313 119.950 -0.100 0.000 2.445 95 F HA 0.124 4.683 4.527 0.053 0.000 0.359 95 F C -1.482 174.231 175.800 -0.144 0.000 1.101 95 F CA -1.159 56.802 58.000 -0.066 0.000 1.177 95 F CB 0.973 39.889 39.000 -0.140 0.000 1.110 95 F HN -0.213 8.229 8.300 0.237 0.000 0.522 96 Q N 5.385 125.102 119.800 -0.139 0.000 2.331 96 Q HA 0.012 4.278 4.340 -0.123 0.000 0.257 96 Q C -0.878 174.972 176.000 -0.250 0.000 0.957 96 Q CA -0.741 54.962 55.803 -0.167 0.000 0.923 96 Q CB 1.451 30.119 28.738 -0.117 0.000 1.212 96 Q HN 0.316 8.512 8.270 -0.123 0.000 0.443 97 N N 5.913 124.504 118.700 -0.183 0.000 2.452 97 N HA 0.107 4.715 4.740 -0.220 0.000 0.266 97 N C -0.989 174.478 175.510 -0.071 0.000 1.175 97 N CA -1.675 51.288 53.050 -0.145 0.000 0.945 97 N CB 1.086 39.526 38.487 -0.079 0.000 1.063 97 N HN 0.514 8.703 8.380 -0.140 0.107 0.472 98 P HA 0.053 4.437 4.420 -0.060 0.000 0.269 98 P C -1.250 176.047 177.300 -0.005 0.000 1.376 98 P CA 0.857 63.927 63.100 -0.050 0.000 0.775 98 P CB -0.490 31.167 31.700 -0.073 0.000 1.345 99 Y N 1.004 121.262 120.300 -0.071 0.000 2.217 99 Y HA -0.011 4.513 4.550 -0.044 0.000 0.286 99 Y C 0.546 176.420 175.900 -0.044 0.000 1.117 99 Y CA 1.664 59.734 58.100 -0.050 0.000 1.113 99 Y CB 1.503 39.936 38.460 -0.045 0.000 1.053 99 Y HN -0.445 7.772 8.280 0.130 0.141 0.501 100 S N -3.659 112.189 115.700 0.247 0.000 2.855 100 S HA 0.067 4.592 4.470 0.092 0.000 0.249 100 S C -1.660 172.969 174.600 0.047 0.000 1.033 100 S CA -0.069 58.211 58.200 0.133 0.000 1.038 100 S CB 1.783 65.078 63.200 0.157 0.000 0.960 100 S HN 0.002 8.933 8.310 0.236 -0.479 0.548 101 D N 0.377 120.791 120.400 0.024 0.000 2.775 101 D HA -0.425 4.301 4.640 -0.033 -0.106 0.235 101 D C -2.036 174.250 176.300 -0.024 0.000 1.120 101 D CA 1.383 55.374 54.000 -0.015 0.000 0.708 101 D CB -0.959 39.830 40.800 -0.018 0.000 1.084 101 D HN -0.270 8.061 8.370 0.040 0.064 0.434 102 E N -3.733 116.451 120.200 -0.025 0.000 2.231 102 E HA 0.334 4.664 4.350 -0.033 0.000 0.277 102 E C -0.262 176.302 176.600 -0.061 0.000 0.999 102 E CA -1.488 54.889 56.400 -0.038 0.000 0.827 102 E CB 1.212 30.888 29.700 -0.040 0.000 1.101 102 E HN -0.652 7.701 8.360 -0.012 0.000 0.393 103 I N 5.251 125.789 120.570 -0.053 0.000 2.406 103 I HA 0.048 4.394 4.170 -0.076 -0.221 0.293 103 I C 1.053 177.133 176.117 -0.062 0.000 1.101 103 I CA 0.259 61.525 61.300 -0.058 0.000 1.334 103 I CB -0.924 37.056 38.000 -0.032 0.000 1.421 103 I HN 0.488 8.673 8.210 -0.042 0.000 0.513 104 E N 8.025 128.145 120.200 -0.132 0.000 2.046 104 E HA -0.212 4.118 4.350 -0.034 0.000 0.190 104 E C -0.299 176.309 176.600 0.014 0.000 0.982 104 E CA 1.642 57.968 56.400 -0.123 0.000 0.800 104 E CB 0.703 30.242 29.700 -0.269 0.000 0.756 104 E HN 0.080 8.332 8.360 -0.181 0.000 0.449 105 Y N -8.356 112.031 120.300 0.146 0.000 2.741 105 Y HA 0.269 4.870 4.550 0.086 0.000 0.339 105 Y C -2.900 173.105 175.900 0.176 0.000 1.226 105 Y CA -1.816 56.368 58.100 0.139 0.000 1.072 105 Y CB 0.656 39.209 38.460 0.154 0.000 1.331 105 Y HN -0.960 7.114 8.280 -0.344 0.000 0.453 106 I N -0.570 120.266 120.570 0.445 0.000 2.339 106 I HA 0.252 4.726 4.170 0.314 -0.116 0.290 106 I C -0.618 175.762 176.117 0.438 0.000 0.994 106 I CA -0.916 60.622 61.300 0.396 0.000 1.191 106 I CB 1.825 40.041 38.000 0.360 0.000 1.343 106 I HN 0.771 9.136 8.210 0.435 0.106 0.458 107 I N 8.214 128.994 120.570 0.350 0.000 2.294 107 I HA 0.022 4.292 4.170 0.166 0.000 0.295 107 I C -0.985 175.220 176.117 0.147 0.000 1.098 107 I CA -0.098 61.329 61.300 0.211 0.000 1.277 107 I CB -0.345 37.732 38.000 0.128 0.000 1.434 107 I HN 0.995 9.322 8.210 0.350 0.093 0.498 108 C N 10.254 129.580 119.300 0.044 0.000 2.176 108 C HA 0.294 4.964 4.460 0.063 -0.172 0.329 108 C C -0.661 174.244 174.990 -0.142 0.000 1.113 108 C CA -1.732 57.280 59.018 -0.011 0.000 1.562 108 C CB -1.187 26.537 27.740 -0.026 0.000 2.040 108 C HN 0.698 8.812 8.230 -0.024 0.102 0.460 109 T N 9.071 123.558 114.554 -0.113 0.000 2.848 109 T HA -0.031 4.334 4.350 -0.246 -0.162 0.283 109 T C -0.606 173.931 174.700 -0.270 0.000 0.919 109 T CA 1.350 63.336 62.100 -0.191 0.000 1.071 109 T CB -0.403 68.397 68.868 -0.112 0.000 0.912 109 T HN 0.984 9.116 8.240 -0.037 0.086 0.570 110 N N 9.583 127.958 118.700 -0.541 0.000 2.402 110 N HA 0.091 4.615 4.740 -0.360 0.000 0.252 110 N C -1.531 173.752 175.510 -0.378 0.000 1.118 110 N CA 0.093 52.793 53.050 -0.582 0.000 0.945 110 N CB 0.307 38.126 38.487 -1.113 0.000 1.147 110 N HN 0.699 8.623 8.380 -0.761 0.000 0.495 111 T N 7.363 121.799 114.554 -0.196 0.000 2.788 111 T HA 0.173 4.617 4.350 -0.067 -0.133 0.296 111 T C -1.217 173.452 174.700 -0.052 0.000 1.009 111 T CA -0.556 61.489 62.100 -0.091 0.000 0.949 111 T CB 1.087 69.918 68.868 -0.062 0.000 0.946 111 T HN -0.137 7.887 8.240 -0.181 0.107 0.453 112 N N 7.422 126.121 118.700 -0.002 0.000 2.475 112 N HA -0.178 4.698 4.740 0.019 -0.125 0.267 112 N C -0.728 174.806 175.510 0.040 0.000 1.169 112 N CA 1.573 54.643 53.050 0.032 0.000 0.947 112 N CB 0.651 39.180 38.487 0.069 0.000 1.061 112 N HN 0.519 8.911 8.380 0.021 0.000 0.466 113 V N 4.074 124.027 119.914 0.066 0.000 2.743 113 V HA 0.117 4.254 4.120 0.030 0.000 0.237 113 V C 0.358 176.502 176.094 0.084 0.000 1.113 113 V CA 1.026 63.360 62.300 0.057 0.000 1.141 113 V CB 0.651 32.497 31.823 0.039 0.000 0.873 113 V HN 0.786 8.923 8.190 0.093 0.109 0.486 114 K N 0.000 120.506 120.400 0.176 0.000 2.780 114 K HA 0.000 4.396 4.320 0.127 0.000 0.191 114 K CA 0.000 56.411 56.287 0.207 0.000 0.838 114 K CB 0.000 32.652 32.500 0.253 0.000 1.064 114 K HN 0.000 8.398 8.250 0.247 0.000 0.543