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 2vb5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD GSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 4.486 4.480 0.011 0.000 0.227 0 M C 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.606 32.600 0.009 0.000 1.302 1 I N 5.182 125.750 120.570 -0.004 0.000 2.731 1 I HA 0.111 4.284 4.170 0.005 0.000 0.289 1 I C -2.004 174.111 176.117 -0.003 0.000 1.399 1 I CA -0.318 60.978 61.300 -0.007 0.000 1.048 1 I CB 2.445 40.432 38.000 -0.021 0.000 1.345 1 I HN 0.119 8.326 8.210 -0.004 0.000 0.425 2 Q N 7.230 127.046 119.800 0.026 0.000 2.331 2 Q HA 0.202 4.596 4.340 0.091 0.000 0.257 2 Q C -1.054 174.995 176.000 0.082 0.000 0.957 2 Q CA -0.761 55.084 55.803 0.071 0.000 0.923 2 Q CB 1.158 29.941 28.738 0.075 0.000 1.212 2 Q HN 0.204 8.489 8.270 0.026 0.000 0.443 3 R N 5.596 126.155 120.500 0.098 0.000 2.298 3 R HA 0.139 4.508 4.340 0.048 0.000 0.310 3 R C -0.074 176.338 176.300 0.187 0.000 1.068 3 R CA -1.002 55.150 56.100 0.088 0.000 0.957 3 R CB 0.505 30.810 30.300 0.008 0.000 1.003 3 R HN 0.451 8.791 8.270 0.117 0.000 0.454 4 T N 1.665 116.305 114.554 0.144 0.000 2.913 4 T HA 0.328 4.840 4.350 0.270 0.000 0.287 4 T C -1.362 173.401 174.700 0.105 0.000 1.008 4 T CA -3.164 59.035 62.100 0.165 0.000 1.067 4 T CB 0.297 69.240 68.868 0.126 0.000 0.996 4 T HN 0.138 8.436 8.240 0.098 0.000 0.513 5 P HA -0.120 4.496 4.420 0.116 -0.126 0.270 5 P C -1.333 176.014 177.300 0.078 0.000 1.242 5 P CA -0.453 62.678 63.100 0.052 0.000 0.768 5 P CB 0.258 31.920 31.700 -0.063 0.000 0.820 6 K N 5.510 125.971 120.400 0.102 0.000 2.312 6 K HA 0.064 4.442 4.320 0.096 0.000 0.287 6 K C -0.418 176.266 176.600 0.140 0.000 1.062 6 K CA -0.853 55.501 56.287 0.111 0.000 0.934 6 K CB 0.740 33.309 32.500 0.115 0.000 1.027 6 K HN 0.226 8.544 8.250 0.113 0.000 0.478 7 I N 1.203 121.851 120.570 0.130 0.000 2.496 7 I HA 0.106 4.370 4.170 0.157 0.000 0.285 7 I C -0.715 175.528 176.117 0.209 0.000 1.080 7 I CA 0.255 61.647 61.300 0.153 0.000 1.404 7 I CB 0.309 38.379 38.000 0.115 0.000 1.403 7 I HN 0.339 8.614 8.210 0.107 0.000 0.539 8 Q N 6.126 126.098 119.800 0.287 0.000 3.662 8 Q HA 0.195 4.720 4.340 0.309 0.000 0.237 8 Q C -1.735 174.524 176.000 0.431 0.000 0.895 8 Q CA -0.884 55.146 55.803 0.378 0.000 0.767 8 Q CB 1.452 30.481 28.738 0.485 0.000 1.469 8 Q HN 0.150 8.589 8.270 0.281 0.000 0.424 9 V N 4.058 124.176 119.914 0.340 0.000 2.247 9 V HA 0.254 4.678 4.120 0.217 -0.174 0.262 9 V C -1.286 175.080 176.094 0.453 0.000 1.096 9 V CA -1.338 61.147 62.300 0.309 0.000 0.895 9 V CB -1.370 30.611 31.823 0.264 0.000 1.141 9 V HN 0.531 8.892 8.190 0.285 0.000 0.478 10 Y N 2.116 122.633 120.300 0.362 0.000 2.602 10 Y HA 0.524 5.282 4.550 0.347 0.000 0.330 10 Y C -1.841 174.383 175.900 0.540 0.000 1.114 10 Y CA -3.713 54.612 58.100 0.376 0.000 1.182 10 Y CB 2.141 40.722 38.460 0.203 0.000 1.305 10 Y HN -0.164 8.173 8.280 0.096 0.000 0.502 11 S N 0.740 116.919 115.700 0.798 0.000 2.452 11 S HA 0.194 5.107 4.470 0.738 0.000 0.284 11 S C -0.135 174.780 174.600 0.526 0.000 1.171 11 S CA -0.146 58.492 58.200 0.731 0.000 1.064 11 S CB 0.637 64.286 63.200 0.748 0.000 0.967 11 S HN 0.461 9.184 8.310 0.688 0.000 0.484 12 R N 7.054 127.780 120.500 0.378 0.000 2.064 12 R HA -0.167 4.368 4.340 0.325 0.000 0.228 12 R C 0.122 176.527 176.300 0.175 0.000 1.144 12 R CA 1.342 57.607 56.100 0.275 0.000 0.932 12 R CB 0.522 30.951 30.300 0.214 0.000 0.833 12 R HN 0.147 8.621 8.270 0.339 0.000 0.429 13 H N -0.986 118.173 119.070 0.148 0.000 2.546 13 H HA 0.244 4.850 4.556 0.084 0.000 0.365 13 H C -1.572 173.849 175.328 0.155 0.000 1.220 13 H CA -1.534 54.581 56.048 0.112 0.000 1.386 13 H CB 0.004 29.812 29.762 0.076 0.000 1.510 13 H HN -0.279 8.296 8.280 0.492 0.000 0.591 14 P HA -0.031 4.507 4.420 0.196 0.000 0.271 14 P C -0.615 176.825 177.300 0.233 0.000 1.216 14 P CA -0.209 63.008 63.100 0.196 0.000 0.776 14 P CB 0.510 32.287 31.700 0.128 0.000 0.881 15 A N 2.917 125.898 122.820 0.269 0.000 3.048 15 A HA 0.025 4.592 4.320 0.413 0.000 0.264 15 A C -0.990 176.728 177.584 0.225 0.000 1.796 15 A CA -0.683 51.559 52.037 0.342 0.000 1.445 15 A CB -1.295 17.941 19.000 0.393 0.000 1.074 15 A HN 0.450 8.742 8.150 0.237 0.000 0.621 16 E N 1.706 122.003 120.200 0.163 0.000 2.259 16 E HA -0.075 4.340 4.350 0.109 0.000 0.281 16 E C -0.971 175.694 176.600 0.110 0.000 1.037 16 E CA -1.002 55.466 56.400 0.113 0.000 0.854 16 E CB 1.425 31.175 29.700 0.083 0.000 1.051 16 E HN -0.311 8.089 8.360 0.152 0.051 0.409 17 N N 4.746 123.510 118.700 0.105 0.000 2.447 17 N HA -0.341 4.560 4.740 0.137 -0.079 0.263 17 N C 0.663 176.216 175.510 0.072 0.000 1.226 17 N CA 1.595 54.706 53.050 0.103 0.000 0.906 17 N CB 0.094 38.633 38.487 0.087 0.000 1.060 17 N HN 0.349 8.787 8.380 0.097 0.000 0.468 18 G N 0.680 109.523 108.800 0.072 0.000 2.314 18 G HA2 -0.497 3.486 3.960 0.039 0.000 0.292 18 G HA3 -0.497 3.538 3.960 0.046 -0.048 0.292 18 G C -1.566 173.342 174.900 0.013 0.000 1.059 18 G CA 0.622 45.748 45.100 0.042 0.000 0.982 18 G HN 0.358 8.708 8.290 0.100 0.000 0.505 19 K N -1.466 118.930 120.400 -0.007 0.000 2.575 19 K HA 0.244 4.530 4.320 -0.055 0.000 0.255 19 K C -1.871 174.648 176.600 -0.134 0.000 0.953 19 K CA -1.313 54.944 56.287 -0.050 0.000 0.840 19 K CB 2.392 34.882 32.500 -0.017 0.000 1.303 19 K HN -0.732 7.522 8.250 0.006 0.000 0.438 20 S N 2.668 118.242 115.700 -0.210 0.000 2.558 20 S HA -0.085 4.263 4.470 -0.437 -0.141 0.287 20 S C -0.080 174.207 174.600 -0.521 0.000 1.321 20 S CA 1.094 59.062 58.200 -0.388 0.000 1.048 20 S CB 0.529 63.509 63.200 -0.366 0.000 0.844 20 S HN 0.130 8.344 8.310 -0.161 0.000 0.512 21 N N 2.206 120.394 118.700 -0.853 0.000 2.406 21 N HA 0.198 4.620 4.740 -0.529 0.000 0.283 21 N C -2.477 172.392 175.510 -1.068 0.000 1.074 21 N CA -0.439 52.099 53.050 -0.854 0.000 0.916 21 N CB 3.207 41.190 38.487 -0.840 0.000 1.639 21 N HN 0.316 8.054 8.380 -1.070 0.000 0.485 22 F N 1.564 121.225 119.950 -0.483 0.000 2.410 22 F HA 0.094 4.635 4.527 -0.242 -0.158 0.348 22 F C -0.351 175.437 175.800 -0.021 0.000 1.106 22 F CA -0.081 57.801 58.000 -0.197 0.000 1.163 22 F CB 1.535 40.545 39.000 0.015 0.000 1.129 22 F HN 0.495 8.932 8.300 0.229 0.000 0.516 23 L N 2.775 124.155 121.223 0.262 0.000 2.371 23 L HA 0.054 4.475 4.340 0.135 0.000 0.272 23 L C -1.127 175.809 176.870 0.109 0.000 1.124 23 L CA -0.048 54.891 54.840 0.164 0.000 0.816 23 L CB 1.494 43.564 42.059 0.018 0.000 1.129 23 L HN -0.274 8.088 8.230 0.219 0.000 0.448 24 N N 4.047 122.686 118.700 -0.101 0.000 2.851 24 N HA 0.202 4.937 4.740 -0.009 0.000 0.248 24 N C -1.778 173.623 175.510 -0.182 0.000 1.221 24 N CA -0.775 52.112 53.050 -0.271 0.000 0.847 24 N CB 0.620 38.554 38.487 -0.923 0.000 1.150 24 N HN 0.049 8.354 8.380 -0.125 0.000 0.507 25 c N 4.592 123.240 118.600 0.080 0.000 2.305 25 c HA 0.051 4.719 4.570 0.164 0.000 0.378 25 c C -1.136 173.137 174.090 0.305 0.000 1.047 25 c CA -0.574 55.861 56.329 0.176 0.000 1.385 25 c CB -2.212 40.388 42.510 0.150 0.000 1.825 25 c HN 0.241 8.552 8.230 0.136 0.000 0.508 26 Y N 10.085 130.485 120.300 0.166 0.000 2.595 26 Y HA 0.057 4.753 4.550 0.243 0.000 0.347 26 Y C -1.770 174.291 175.900 0.269 0.000 1.025 26 Y CA -0.820 57.425 58.100 0.242 0.000 1.295 26 Y CB 0.143 38.784 38.460 0.302 0.000 1.147 26 Y HN -0.078 8.423 8.280 0.368 0.000 0.515 27 V N 10.673 130.677 119.914 0.151 0.000 2.334 27 V HA 0.174 4.554 4.120 0.162 -0.163 0.267 27 V C -0.942 175.259 176.094 0.179 0.000 1.040 27 V CA -1.573 60.825 62.300 0.163 0.000 0.866 27 V CB -0.533 31.371 31.823 0.135 0.000 1.019 27 V HN 0.090 8.408 8.190 0.213 0.000 0.468 28 S N 4.937 120.700 115.700 0.105 0.000 2.451 28 S HA 0.437 5.120 4.470 0.035 -0.192 0.301 28 S C 0.432 175.088 174.600 0.093 0.000 1.116 28 S CA -1.938 56.297 58.200 0.059 0.000 1.093 28 S CB 1.549 64.752 63.200 0.005 0.000 1.017 28 S HN -0.267 8.111 8.310 0.113 0.000 0.482 29 G N 3.966 112.731 108.800 -0.059 0.000 2.255 29 G HA2 -0.339 3.598 3.960 -0.038 0.000 0.239 29 G HA3 -0.339 3.495 3.960 -0.301 -0.055 0.239 29 G C -1.171 173.683 174.900 -0.077 0.000 1.083 29 G CA 0.096 45.113 45.100 -0.138 0.000 0.826 29 G HN 0.044 8.164 8.290 -0.175 0.065 0.493 30 F N -1.518 118.303 119.950 -0.215 0.000 2.335 30 F HA 0.375 4.872 4.527 -0.258 -0.124 0.365 30 F C -1.573 174.137 175.800 -0.149 0.000 1.122 30 F CA -2.527 55.311 58.000 -0.270 0.000 1.151 30 F CB -0.522 38.196 39.000 -0.471 0.000 1.282 30 F HN -0.997 6.885 8.300 -0.695 0.000 0.513 31 H N 6.458 125.602 119.070 0.123 0.000 2.541 31 H HA 0.288 4.968 4.556 0.208 0.000 0.316 31 H C -2.019 173.525 175.328 0.360 0.000 1.043 31 H CA -1.812 54.347 56.048 0.185 0.000 1.232 31 H CB 1.668 31.432 29.762 0.005 0.000 1.406 31 H HN -0.186 8.300 8.280 0.343 0.000 0.469 32 P HA 0.245 4.842 4.420 0.296 0.000 0.279 32 P C 0.395 177.987 177.300 0.485 0.000 1.276 32 P CA -1.198 62.107 63.100 0.341 0.000 0.801 32 P CB 1.034 32.864 31.700 0.218 0.000 1.127 33 S N -2.717 113.208 115.700 0.374 0.000 2.500 33 S HA -0.292 4.621 4.470 0.571 -0.100 0.239 33 S C 0.297 175.136 174.600 0.399 0.000 0.989 33 S CA 1.744 60.155 58.200 0.352 0.000 0.951 33 S CB -0.060 63.056 63.200 -0.139 0.000 0.759 33 S HN 0.178 8.646 8.310 0.263 0.000 0.523 34 D N 1.535 122.111 120.400 0.294 0.000 2.600 34 D HA 0.033 4.751 4.640 0.130 0.000 0.226 34 D C -1.708 174.728 176.300 0.227 0.000 1.119 34 D CA -0.416 53.696 54.000 0.187 0.000 1.051 34 D CB -1.198 39.667 40.800 0.108 0.000 1.106 34 D HN -0.044 8.428 8.370 0.275 0.063 0.491 35 I N 1.463 122.132 120.570 0.165 0.000 2.676 35 I HA 0.094 4.397 4.170 0.221 0.000 0.309 35 I C -0.919 175.138 176.117 -0.101 0.000 0.990 35 I CA -1.442 59.866 61.300 0.013 0.000 1.168 35 I CB 2.201 39.924 38.000 -0.461 0.000 1.343 35 I HN -0.347 7.905 8.210 0.166 0.057 0.482 36 E N 7.164 127.280 120.200 -0.140 0.000 2.795 36 E HA 0.280 4.531 4.350 -0.165 0.000 0.226 36 E C -1.907 174.532 176.600 -0.268 0.000 1.088 36 E CA -1.130 55.170 56.400 -0.166 0.000 0.812 36 E CB 0.654 30.301 29.700 -0.089 0.000 1.328 36 E HN 0.322 8.617 8.360 -0.107 0.000 0.410 37 V N 4.592 124.221 119.914 -0.474 0.000 2.267 37 V HA 0.169 4.237 4.120 -0.446 -0.216 0.254 37 V C -0.146 175.692 176.094 -0.427 0.000 1.144 37 V CA -0.148 61.778 62.300 -0.623 0.000 0.992 37 V CB -0.197 30.814 31.823 -1.353 0.000 1.199 37 V HN 0.036 7.913 8.190 -0.522 0.000 0.493 38 D N 7.069 127.322 120.400 -0.244 0.000 3.139 38 D HA 0.115 4.671 4.640 -0.140 0.000 0.268 38 D C -0.468 175.764 176.300 -0.113 0.000 1.322 38 D CA -1.817 52.094 54.000 -0.150 0.000 0.940 38 D CB -0.436 40.297 40.800 -0.111 0.000 1.050 38 D HN -0.409 7.829 8.370 -0.220 0.000 0.503 39 L N -3.662 117.491 121.223 -0.117 0.000 2.499 39 L HA -0.094 4.278 4.340 -0.078 -0.079 0.281 39 L C -1.670 175.170 176.870 -0.049 0.000 1.234 39 L CA 0.791 55.585 54.840 -0.077 0.000 0.839 39 L CB 0.251 42.275 42.059 -0.059 0.000 1.104 39 L HN -0.871 7.204 8.230 -0.156 0.061 0.500 40 L N -2.049 119.151 121.223 -0.039 0.000 2.283 40 L HA 0.833 5.265 4.340 -0.026 -0.107 0.259 40 L C -0.879 175.986 176.870 -0.008 0.000 1.027 40 L CA -1.663 53.159 54.840 -0.030 0.000 0.828 40 L CB 4.007 46.041 42.059 -0.042 0.000 1.380 40 L HN 0.221 8.427 8.230 -0.041 0.000 0.425 41 K N -2.265 118.131 120.400 -0.007 0.000 2.687 41 K HA 0.283 4.612 4.320 0.016 0.000 0.249 41 K C -0.554 175.970 176.600 -0.127 0.000 0.994 41 K CA -0.834 55.464 56.287 0.017 0.000 0.913 41 K CB 0.857 33.477 32.500 0.200 0.000 1.202 41 K HN 0.829 9.064 8.250 -0.025 0.000 0.460 42 N N 4.218 122.729 118.700 -0.315 0.000 2.714 42 N HA -0.433 4.343 4.740 -0.302 -0.218 0.250 42 N C -0.109 175.322 175.510 -0.131 0.000 1.117 42 N CA 1.224 54.119 53.050 -0.258 0.000 0.719 42 N CB -1.502 36.847 38.487 -0.230 0.000 1.081 42 N HN 0.744 8.835 8.380 -0.481 0.000 0.557 43 G N -5.056 103.682 108.800 -0.103 0.000 2.279 43 G HA2 -0.482 3.443 3.960 -0.059 0.000 0.223 43 G HA3 -0.482 3.442 3.960 -0.061 0.000 0.223 43 G C -0.489 174.383 174.900 -0.048 0.000 1.015 43 G CA -0.050 45.010 45.100 -0.065 0.000 0.621 43 G HN 0.474 8.668 8.290 -0.117 0.027 0.506 44 E N 0.969 121.143 120.200 -0.043 0.000 2.371 44 E HA 0.092 4.426 4.350 -0.026 0.000 0.257 44 E C -1.642 174.944 176.600 -0.024 0.000 1.134 44 E CA -0.910 55.474 56.400 -0.027 0.000 0.919 44 E CB 1.051 30.741 29.700 -0.017 0.000 1.025 44 E HN -0.306 7.861 8.360 -0.053 0.162 0.438 45 R N 1.750 122.237 120.500 -0.021 0.000 2.368 45 R HA 0.102 4.426 4.340 -0.027 0.000 0.302 45 R C 0.002 176.292 176.300 -0.018 0.000 1.002 45 R CA -0.400 55.686 56.100 -0.023 0.000 0.929 45 R CB 1.300 31.584 30.300 -0.027 0.000 1.073 45 R HN 0.262 8.520 8.270 -0.020 0.000 0.464 46 I N 5.703 126.261 120.570 -0.019 0.000 2.294 46 I HA 0.109 4.270 4.170 -0.014 0.000 0.295 46 I C -0.587 175.516 176.117 -0.022 0.000 1.098 46 I CA -0.034 61.255 61.300 -0.018 0.000 1.277 46 I CB -0.458 37.531 38.000 -0.019 0.000 1.434 46 I HN 0.017 8.213 8.210 -0.024 0.000 0.498 47 E N 10.523 130.710 120.200 -0.021 0.000 2.422 47 E HA 0.073 4.412 4.350 -0.017 0.000 0.267 47 E C -1.004 175.584 176.600 -0.021 0.000 1.466 47 E CA -0.281 56.108 56.400 -0.019 0.000 1.767 47 E CB -1.146 28.544 29.700 -0.016 0.000 1.471 47 E HN 0.532 8.880 8.360 -0.019 0.000 0.446 48 K N 0.124 120.507 120.400 -0.028 0.000 3.152 48 K HA 0.078 4.381 4.320 -0.029 0.000 0.206 48 K C -1.959 174.607 176.600 -0.056 0.000 1.284 48 K CA 0.328 56.591 56.287 -0.040 0.000 0.813 48 K CB 0.880 33.349 32.500 -0.052 0.000 1.185 48 K HN -0.566 7.565 8.250 -0.027 0.103 0.550 49 V N 3.730 123.631 119.914 -0.022 0.000 2.405 49 V HA -0.064 4.035 4.120 -0.035 0.000 0.264 49 V C -0.527 175.545 176.094 -0.036 0.000 1.048 49 V CA 0.171 62.469 62.300 -0.002 0.000 0.966 49 V CB -0.004 31.862 31.823 0.072 0.000 1.015 49 V HN -0.029 8.162 8.190 0.002 0.000 0.477 50 E N 9.186 129.214 120.200 -0.287 0.000 2.200 50 E HA 0.315 4.404 4.350 -0.435 0.000 0.283 50 E C -1.629 174.636 176.600 -0.558 0.000 1.015 50 E CA -1.122 54.918 56.400 -0.600 0.000 0.819 50 E CB 1.003 30.034 29.700 -1.115 0.000 1.081 50 E HN 0.102 8.267 8.360 -0.325 0.000 0.397 51 H N 1.734 120.653 119.070 -0.252 0.000 2.600 51 H HA 0.765 5.353 4.556 -0.279 -0.200 0.357 51 H C -0.647 174.654 175.328 -0.046 0.000 1.106 51 H CA -2.460 53.473 56.048 -0.190 0.000 1.193 51 H CB 2.420 32.073 29.762 -0.181 0.000 1.594 51 H HN 0.256 8.038 8.280 -0.830 0.000 0.526 52 S N 3.076 118.807 115.700 0.051 0.000 2.303 52 S HA -0.010 4.513 4.470 0.089 0.000 0.170 52 S C -0.336 174.262 174.600 -0.004 0.000 1.226 52 S CA 0.618 58.847 58.200 0.049 0.000 1.750 52 S CB 1.182 64.409 63.200 0.045 0.000 0.714 52 S HN 0.150 8.435 8.310 -0.042 0.000 0.383 53 D N 0.031 120.375 120.400 -0.093 0.000 2.859 53 D HA 0.240 4.838 4.640 -0.069 0.000 0.223 53 D C -1.678 174.467 176.300 -0.258 0.000 1.218 53 D CA -0.400 53.522 54.000 -0.131 0.000 0.850 53 D CB 3.645 44.376 40.800 -0.116 0.000 1.656 53 D HN -0.091 8.196 8.370 -0.139 0.000 0.484 54 L N 2.520 123.583 121.223 -0.266 0.000 2.382 54 L HA -0.068 4.054 4.340 -0.364 0.000 0.259 54 L C -1.474 175.022 176.870 -0.624 0.000 1.291 54 L CA 0.305 54.889 54.840 -0.427 0.000 1.176 54 L CB -0.769 41.019 42.059 -0.452 0.000 1.373 54 L HN 0.245 8.358 8.230 -0.194 0.000 0.426 55 S N 3.593 118.903 115.700 -0.649 0.000 2.508 55 S HA 0.176 4.471 4.470 -0.291 0.000 0.284 55 S C -1.221 173.138 174.600 -0.401 0.000 1.192 55 S CA -0.780 57.082 58.200 -0.563 0.000 1.070 55 S CB 1.617 64.351 63.200 -0.777 0.000 1.004 55 S HN -0.423 7.441 8.310 -0.688 0.033 0.493 56 F N 3.856 123.884 119.950 0.130 0.000 2.404 56 F HA 0.131 4.976 4.527 0.322 -0.124 0.359 56 F C 1.287 177.299 175.800 0.354 0.000 1.134 56 F CA -0.167 57.990 58.000 0.262 0.000 1.160 56 F CB -0.444 38.666 39.000 0.183 0.000 1.186 56 F HN 0.506 9.048 8.300 0.404 0.000 0.526 57 S N 5.675 121.670 115.700 0.492 0.000 2.356 57 S HA -0.182 4.409 4.470 0.200 0.000 0.223 57 S C 0.493 175.203 174.600 0.183 0.000 1.032 57 S CA 2.266 60.622 58.200 0.260 0.000 1.005 57 S CB 0.316 63.581 63.200 0.108 0.000 0.867 57 S HN 0.587 9.161 8.310 0.440 0.000 0.449 58 K N -2.743 117.774 120.400 0.194 0.000 3.439 58 K HA 0.160 4.557 4.320 0.128 0.000 0.170 58 K C -1.977 174.716 176.600 0.156 0.000 1.035 58 K CA -0.734 55.635 56.287 0.137 0.000 0.794 58 K CB -0.358 32.186 32.500 0.073 0.000 0.795 58 K HN -0.795 7.594 8.250 0.231 0.000 0.519 59 D N 1.246 121.792 120.400 0.242 0.000 3.278 59 D HA -0.278 4.541 4.640 0.297 0.000 0.233 59 D C -0.359 176.108 176.300 0.279 0.000 1.149 59 D CA 0.918 55.057 54.000 0.233 0.000 0.957 59 D CB -0.765 40.078 40.800 0.072 0.000 0.913 59 D HN -0.041 8.516 8.370 0.312 0.000 0.409 60 G N 0.206 109.300 108.800 0.490 0.000 3.035 60 G HA2 -0.190 3.912 3.960 0.237 0.000 0.214 60 G HA3 -0.190 4.161 3.960 0.652 0.000 0.214 60 G C -2.723 172.270 174.900 0.154 0.000 1.063 60 G CA -0.391 44.941 45.100 0.386 0.000 1.109 60 G HN -0.193 8.572 8.290 0.791 0.000 0.563 61 S N -2.589 113.086 115.700 -0.042 0.000 2.240 61 S HA 0.045 4.279 4.470 -0.393 0.000 0.281 61 S C -1.706 172.734 174.600 -0.266 0.000 0.842 61 S CA -0.545 57.510 58.200 -0.243 0.000 0.942 61 S CB 1.619 64.793 63.200 -0.043 0.000 1.241 61 S HN -0.682 7.641 8.310 0.020 0.000 0.407 62 F N 3.910 123.614 119.950 -0.410 0.000 2.350 62 F HA 0.720 5.095 4.527 -0.604 -0.210 0.365 62 F C 0.757 176.310 175.800 -0.411 0.000 1.122 62 F CA -3.026 54.568 58.000 -0.677 0.000 1.139 62 F CB -0.021 38.206 39.000 -1.288 0.000 1.220 62 F HN 0.700 8.191 8.300 -1.348 0.000 0.499 63 Y N 2.637 122.840 120.300 -0.162 0.000 2.650 63 Y HA 0.209 4.575 4.550 -0.308 0.000 0.343 63 Y C -1.878 173.915 175.900 -0.178 0.000 1.078 63 Y CA -2.175 55.780 58.100 -0.242 0.000 1.356 63 Y CB -1.058 37.258 38.460 -0.241 0.000 1.204 63 Y HN 0.086 8.369 8.280 0.006 0.000 0.508 64 L N 6.444 127.636 121.223 -0.052 0.000 2.325 64 L HA 0.356 4.570 4.340 -0.209 0.000 0.281 64 L C -1.962 174.825 176.870 -0.139 0.000 1.004 64 L CA -1.736 53.039 54.840 -0.108 0.000 0.823 64 L CB 3.120 45.207 42.059 0.047 0.000 1.236 64 L HN -0.124 8.221 8.230 0.193 0.000 0.415 65 L N 6.902 128.075 121.223 -0.083 0.000 2.305 65 L HA 0.275 4.908 4.340 0.256 -0.139 0.281 65 L C -2.217 174.647 176.870 -0.010 0.000 1.085 65 L CA -0.938 53.979 54.840 0.129 0.000 0.813 65 L CB 1.952 44.177 42.059 0.277 0.000 1.157 65 L HN 0.484 8.671 8.230 -0.072 0.000 0.436 66 Y N 5.224 125.653 120.300 0.215 0.000 2.686 66 Y HA 0.432 5.200 4.550 0.090 -0.163 0.331 66 Y C -0.840 175.142 175.900 0.137 0.000 0.996 66 Y CA -2.141 56.031 58.100 0.121 0.000 1.293 66 Y CB 0.266 38.743 38.460 0.028 0.000 1.092 66 Y HN 0.170 8.699 8.280 0.416 0.000 0.524 67 Y N 0.398 120.799 120.300 0.168 0.000 2.328 67 Y HA 0.682 5.453 4.550 0.126 -0.146 0.337 67 Y C -1.433 174.546 175.900 0.131 0.000 0.966 67 Y CA -2.718 55.469 58.100 0.145 0.000 1.136 67 Y CB 1.589 40.144 38.460 0.158 0.000 1.170 67 Y HN -0.059 8.265 8.280 0.074 0.000 0.470 68 T N 2.184 116.813 114.554 0.125 0.000 2.892 68 T HA 0.192 4.496 4.350 -0.077 0.000 0.280 68 T C -1.459 173.165 174.700 -0.127 0.000 1.004 68 T CA -2.524 59.571 62.100 -0.009 0.000 0.950 68 T CB 2.031 70.888 68.868 -0.019 0.000 1.309 68 T HN 0.325 8.656 8.240 0.152 0.000 0.592 69 E N 1.899 121.863 120.200 -0.394 0.000 2.518 69 E HA 0.252 4.100 4.350 -1.064 -0.137 0.240 69 E C -1.426 174.853 176.600 -0.536 0.000 0.996 69 E CA -1.442 54.450 56.400 -0.848 0.000 0.768 69 E CB 0.883 29.805 29.700 -1.298 0.000 1.329 69 E HN 0.151 8.356 8.360 -0.259 0.000 0.408 70 F N 3.660 123.281 119.950 -0.548 0.000 2.377 70 F HA 0.412 4.724 4.527 -0.358 0.000 0.328 70 F C -1.362 174.156 175.800 -0.470 0.000 1.094 70 F CA -1.886 55.792 58.000 -0.537 0.000 1.093 70 F CB 1.156 39.590 39.000 -0.942 0.000 1.214 70 F HN 0.071 7.905 8.300 -0.777 0.000 0.518 71 T N 3.509 117.969 114.554 -0.157 0.000 2.910 71 T HA 0.319 4.527 4.350 -0.237 0.000 0.323 71 T C -1.979 172.800 174.700 0.130 0.000 1.091 71 T CA -2.541 59.499 62.100 -0.100 0.000 0.960 71 T CB -0.035 68.807 68.868 -0.042 0.000 1.024 71 T HN 0.154 8.389 8.240 -0.008 0.000 0.509 72 P HA 0.156 4.999 4.420 0.706 0.000 0.271 72 P C 0.345 177.803 177.300 0.262 0.000 1.226 72 P CA -0.624 62.725 63.100 0.415 0.000 0.765 72 P CB 1.183 33.172 31.700 0.480 0.000 0.835 73 T N 1.312 116.024 114.554 0.264 0.000 2.896 73 T HA -0.249 4.176 4.350 0.125 0.000 0.238 73 T C 0.492 175.281 174.700 0.148 0.000 1.045 73 T CA 2.406 64.602 62.100 0.160 0.000 1.248 73 T CB 0.815 69.757 68.868 0.124 0.000 0.955 73 T HN 0.452 8.894 8.240 0.336 0.000 0.416 74 E N 1.379 121.666 120.200 0.146 0.000 2.763 74 E HA -0.103 4.331 4.350 0.140 0.000 0.282 74 E C 0.228 176.892 176.600 0.107 0.000 1.124 74 E CA 0.955 57.427 56.400 0.121 0.000 2.045 74 E CB 0.347 30.096 29.700 0.081 0.000 2.468 74 E HN 0.004 8.452 8.360 0.147 0.000 1.058 75 K N 2.239 122.682 120.400 0.073 0.000 3.006 75 K HA 0.064 4.411 4.320 0.045 0.000 0.262 75 K C -1.294 175.323 176.600 0.029 0.000 1.289 75 K CA -0.759 55.555 56.287 0.045 0.000 1.245 75 K CB -1.291 31.224 32.500 0.025 0.000 1.614 75 K HN 0.030 8.319 8.250 0.066 0.000 0.322 76 D N 0.120 120.556 120.400 0.060 0.000 2.437 76 D HA -0.012 4.566 4.640 -0.104 0.000 0.259 76 D C -1.247 175.001 176.300 -0.086 0.000 1.118 76 D CA -0.531 53.453 54.000 -0.026 0.000 1.017 76 D CB 1.464 42.351 40.800 0.144 0.000 1.120 76 D HN -0.520 7.824 8.370 0.121 0.099 0.541 77 E N -3.113 116.878 120.200 -0.348 0.000 2.777 77 E HA 0.099 4.432 4.350 -0.028 0.000 0.375 77 E C -1.698 174.642 176.600 -0.434 0.000 1.093 77 E CA -0.427 55.837 56.400 -0.227 0.000 0.755 77 E CB -0.987 28.639 29.700 -0.124 0.000 1.595 77 E HN 0.048 7.989 8.360 -0.699 0.000 0.380 78 Y N 3.000 123.302 120.300 0.003 0.000 2.301 78 Y HA -0.064 4.366 4.550 -0.199 0.000 0.328 78 Y C -1.845 174.027 175.900 -0.047 0.000 1.242 78 Y CA 0.436 58.421 58.100 -0.192 0.000 1.323 78 Y CB 1.151 39.166 38.460 -0.741 0.000 1.266 78 Y HN 0.351 8.658 8.280 0.044 0.000 0.527 79 A N -0.591 122.241 122.820 0.020 0.000 2.540 79 A HA 0.431 4.918 4.320 0.108 -0.102 0.297 79 A C -2.507 175.080 177.584 0.005 0.000 1.056 79 A CA -0.865 51.197 52.037 0.041 0.000 0.700 79 A CB 2.945 21.952 19.000 0.012 0.000 1.280 79 A HN -0.051 8.089 8.150 -0.017 0.000 0.398 80 c N 2.442 121.055 118.600 0.023 0.000 2.435 80 c HA 0.210 4.759 4.570 -0.035 0.000 0.375 80 c C -0.956 173.116 174.090 -0.030 0.000 1.281 80 c CA 0.099 56.421 56.329 -0.011 0.000 1.963 80 c CB 1.544 44.064 42.510 0.016 0.000 2.490 80 c HN 0.333 8.603 8.230 0.066 0.000 0.557 81 R N 7.473 127.931 120.500 -0.069 0.000 2.198 81 R HA 0.120 4.431 4.340 -0.049 0.000 0.339 81 R C -1.579 174.654 176.300 -0.112 0.000 1.020 81 R CA -1.095 54.961 56.100 -0.075 0.000 0.864 81 R CB 0.312 30.564 30.300 -0.080 0.000 1.105 81 R HN 0.520 8.737 8.270 -0.088 0.000 0.463 82 V N 7.617 127.482 119.914 -0.081 0.000 2.235 82 V HA 0.175 4.193 4.120 -0.169 0.000 0.266 82 V C -1.773 174.289 176.094 -0.054 0.000 1.055 82 V CA -1.254 60.987 62.300 -0.098 0.000 0.844 82 V CB -1.195 30.589 31.823 -0.066 0.000 1.097 82 V HN 0.278 8.438 8.190 -0.049 0.000 0.453 83 N N 6.818 125.480 118.700 -0.064 0.000 2.487 83 N HA 0.318 5.065 4.740 0.013 0.000 0.292 83 N C -1.738 173.800 175.510 0.047 0.000 1.108 83 N CA -0.619 52.424 53.050 -0.012 0.000 0.956 83 N CB 2.839 41.307 38.487 -0.031 0.000 1.176 83 N HN -0.530 7.783 8.380 -0.111 0.000 0.484 84 H N 0.202 119.243 119.070 -0.048 0.000 2.932 84 H HA 0.232 4.766 4.556 -0.037 0.000 0.307 84 H C -0.527 174.807 175.328 0.010 0.000 1.391 84 H CA -0.875 55.160 56.048 -0.021 0.000 1.130 84 H CB 3.696 33.459 29.762 0.001 0.000 1.836 84 H HN -0.007 8.325 8.280 0.087 0.000 0.522 85 V N 1.072 120.636 119.914 -0.583 0.000 2.626 85 V HA -0.241 3.766 4.120 -0.190 0.000 0.252 85 V C 1.215 177.128 176.094 -0.302 0.000 1.067 85 V CA 3.429 65.499 62.300 -0.383 0.000 1.081 85 V CB -0.063 31.568 31.823 -0.320 0.000 0.686 85 V HN 0.704 8.236 8.190 -1.096 0.000 0.468 86 T N 0.218 114.542 114.554 -0.382 0.000 2.770 86 T HA -0.244 4.073 4.350 -0.056 0.000 0.263 86 T C 1.373 176.080 174.700 0.011 0.000 1.039 86 T CA 2.491 64.555 62.100 -0.061 0.000 1.142 86 T CB 0.313 69.253 68.868 0.120 0.000 0.868 86 T HN -0.560 7.114 8.240 -0.912 0.018 0.435 87 L N -0.427 120.831 121.223 0.058 0.000 2.034 87 L HA 0.100 4.472 4.340 0.053 0.000 0.203 87 L C 1.866 178.748 176.870 0.020 0.000 1.074 87 L CA 1.574 56.449 54.840 0.057 0.000 0.748 87 L CB 0.454 42.564 42.059 0.085 0.000 0.905 87 L HN -0.074 8.221 8.230 0.107 0.000 0.439 88 S N -4.205 111.500 115.700 0.008 0.000 1.616 88 S HA -0.393 4.138 4.470 -0.014 -0.069 0.237 88 S C -0.446 174.152 174.600 -0.003 0.000 0.811 88 S CA 2.380 60.576 58.200 -0.007 0.000 1.381 88 S CB -1.285 61.907 63.200 -0.014 0.000 1.728 88 S HN 0.050 8.276 8.310 0.019 0.095 0.522 89 Q N 1.949 121.750 119.800 0.003 0.000 2.354 89 Q HA 0.192 4.529 4.340 -0.004 0.000 0.244 89 Q C -2.023 173.975 176.000 -0.002 0.000 0.969 89 Q CA -1.279 54.524 55.803 -0.000 0.000 0.885 89 Q CB 0.241 28.981 28.738 0.003 0.000 1.241 89 Q HN -0.474 7.702 8.270 0.008 0.098 0.461 90 P HA -0.130 4.479 4.420 -0.019 -0.201 0.267 90 P C -1.137 176.158 177.300 -0.008 0.000 1.328 90 P CA -0.491 62.601 63.100 -0.014 0.000 0.990 90 P CB -0.335 31.355 31.700 -0.017 0.000 1.168 91 K N 5.635 126.032 120.400 -0.006 0.000 2.206 91 K HA 0.119 4.443 4.320 0.006 0.000 0.268 91 K C -1.314 175.285 176.600 -0.002 0.000 1.111 91 K CA -2.155 54.133 56.287 0.002 0.000 0.955 91 K CB -0.281 32.225 32.500 0.011 0.000 1.406 91 K HN -0.214 8.030 8.250 -0.010 0.000 0.427 92 I N 7.476 128.046 120.570 0.000 0.000 2.329 92 I HA -0.038 4.129 4.170 -0.005 0.000 0.295 92 I C -0.552 175.576 176.117 0.018 0.000 1.109 92 I CA -2.021 59.280 61.300 0.002 0.000 1.297 92 I CB -2.088 35.910 38.000 -0.004 0.000 1.433 92 I HN -0.105 8.105 8.210 0.001 0.000 0.509 93 V N 9.234 129.166 119.914 0.030 0.000 2.614 93 V HA -0.127 4.024 4.120 0.052 0.000 0.291 93 V C -1.147 174.995 176.094 0.079 0.000 1.049 93 V CA -0.068 62.266 62.300 0.057 0.000 1.038 93 V CB 0.504 32.370 31.823 0.072 0.000 0.980 93 V HN 0.421 8.622 8.190 0.019 0.000 0.481 94 K N 6.436 126.886 120.400 0.083 0.000 2.266 94 K HA 0.018 4.399 4.320 0.102 0.000 0.274 94 K C -0.705 175.981 176.600 0.143 0.000 1.090 94 K CA -1.059 55.283 56.287 0.093 0.000 0.925 94 K CB -0.311 32.215 32.500 0.044 0.000 1.225 94 K HN -0.037 8.255 8.250 0.070 0.000 0.458 95 W N 8.638 129.951 121.300 0.022 0.000 2.435 95 W HA -0.401 4.294 4.660 0.058 0.000 0.337 95 W C -0.024 176.538 176.519 0.070 0.000 1.300 95 W CA -0.313 57.058 57.345 0.044 0.000 1.298 95 W CB 0.089 29.556 29.460 0.012 0.000 1.217 95 W HN -0.170 8.208 8.180 0.330 0.000 0.565 96 D N 11.365 131.636 120.400 -0.214 0.000 2.608 96 D HA 0.085 4.563 4.640 -0.268 0.000 0.224 96 D C -0.106 175.817 176.300 -0.629 0.000 1.123 96 D CA 0.526 54.348 54.000 -0.297 0.000 1.030 96 D CB -1.408 39.379 40.800 -0.020 0.000 1.093 96 D HN 0.011 8.469 8.370 0.147 0.000 0.497 97 R N -0.102 119.693 120.500 -1.175 0.000 2.148 97 R HA -0.127 3.666 4.340 -0.912 0.000 0.223 97 R C 0.615 176.679 176.300 -0.392 0.000 1.088 97 R CA 1.492 56.947 56.100 -1.075 0.000 0.985 97 R CB -0.109 29.256 30.300 -1.559 0.000 0.880 97 R HN -0.631 6.904 8.270 -1.147 0.046 0.451 98 D N 0.989 121.213 120.400 -0.293 0.000 2.688 98 D HA 0.038 4.611 4.640 -0.112 0.000 0.228 98 D C -1.188 175.057 176.300 -0.092 0.000 1.116 98 D CA 0.442 54.355 54.000 -0.145 0.000 1.023 98 D CB -1.005 39.723 40.800 -0.120 0.000 1.100 98 D HN -0.106 8.027 8.370 -0.349 0.029 0.487 99 M N 0.000 119.562 119.600 -0.064 0.000 2.572 99 M HA 0.000 4.466 4.480 -0.024 0.000 0.227 99 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 99 M HN 0.000 8.184 8.290 -0.069 0.065 0.411