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 1zdx_11_A DATA FIRST_RESID 25 DATA SEQUENCE GQELPPGTYR VDIYLNNGYM ATRDVTFNTG DSEQGIVPCL TRAQLASMGL DATA SEQUENCE NTASVAGMNL LADDACVPLT TMVQDATAHL DVGQQRLNLT IPQAFMSNRA DATA SEQUENCE R 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 25 G C 0.000 174.888 174.900 -0.020 0.000 0.946 25 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 26 Q N -0.208 119.581 119.800 -0.020 0.000 2.526 26 Q HA 0.137 4.576 4.340 -0.023 -0.113 0.238 26 Q C -1.708 174.280 176.000 -0.020 0.000 0.866 26 Q CA -0.035 55.757 55.803 -0.018 0.000 0.801 26 Q CB 0.146 28.880 28.738 -0.006 0.000 1.380 26 Q HN -0.096 8.162 8.270 -0.020 0.000 0.446 27 E N 3.038 123.219 120.200 -0.032 0.000 2.767 27 E HA 0.334 4.672 4.350 -0.021 0.000 0.192 27 E C -1.001 175.574 176.600 -0.042 0.000 0.938 27 E CA -0.049 56.331 56.400 -0.035 0.000 1.312 27 E CB 2.044 31.719 29.700 -0.041 0.000 1.072 27 E HN 0.739 8.949 8.360 -0.046 0.122 0.511 28 L N 0.285 121.485 121.223 -0.038 0.000 2.526 28 L HA 0.495 4.831 4.340 -0.006 0.000 0.263 28 L C -2.985 173.905 176.870 0.033 0.000 0.943 28 L CA -2.600 52.226 54.840 -0.023 0.000 0.859 28 L CB 2.990 44.988 42.059 -0.101 0.000 1.313 28 L HN -0.671 7.540 8.230 -0.031 0.000 0.406 29 P HA 0.266 4.741 4.420 0.092 0.000 0.274 29 P C -2.449 175.011 177.300 0.267 0.000 1.246 29 P CA -1.838 61.336 63.100 0.124 0.000 0.795 29 P CB -0.592 31.165 31.700 0.096 0.000 1.006 30 P HA -0.142 4.742 4.420 0.774 0.000 0.276 30 P C -1.158 176.162 177.300 0.033 0.000 1.261 30 P CA -0.389 62.903 63.100 0.319 0.000 0.800 30 P CB 0.868 32.654 31.700 0.142 0.000 1.066 31 G N -3.366 105.060 108.800 -0.624 0.000 2.398 31 G HA2 -0.079 3.641 3.960 -0.400 0.000 0.251 31 G HA3 -0.079 3.652 3.960 -0.383 0.000 0.251 31 G C -2.935 171.105 174.900 -1.433 0.000 1.277 31 G CA 0.046 44.700 45.100 -0.743 0.000 0.927 31 G HN -0.410 7.242 8.290 -1.063 0.000 0.477 32 T N -1.344 112.725 114.554 -0.808 0.000 2.865 32 T HA 0.310 4.085 4.350 -0.958 0.000 0.294 32 T C -1.688 173.112 174.700 0.168 0.000 1.119 32 T CA -3.314 58.465 62.100 -0.536 0.000 1.007 32 T CB 1.008 69.672 68.868 -0.340 0.000 1.225 32 T HN -0.185 7.833 8.240 -0.370 0.000 0.515 33 Y N -0.632 119.842 120.300 0.289 0.000 2.705 33 Y HA 0.225 4.889 4.550 0.189 0.000 0.332 33 Y C -2.926 173.051 175.900 0.129 0.000 1.157 33 Y CA -1.598 56.646 58.100 0.240 0.000 1.091 33 Y CB 2.005 40.622 38.460 0.263 0.000 1.301 33 Y HN -0.127 8.087 8.280 -0.110 0.000 0.488 34 R N 1.503 122.261 120.500 0.429 0.000 2.500 34 R HA 0.467 5.148 4.340 0.289 -0.168 0.299 34 R C -1.549 174.891 176.300 0.233 0.000 1.038 34 R CA -1.503 54.767 56.100 0.284 0.000 0.903 34 R CB 1.442 31.830 30.300 0.147 0.000 1.177 34 R HN 0.073 8.563 8.270 0.367 0.000 0.455 35 V N -0.064 120.002 119.914 0.254 0.000 3.130 35 V HA 0.496 4.714 4.120 0.048 -0.070 0.308 35 V C -3.108 173.067 176.094 0.134 0.000 1.413 35 V CA -2.586 59.782 62.300 0.114 0.000 1.053 35 V CB 2.793 34.594 31.823 -0.037 0.000 1.075 35 V HN 0.601 8.988 8.190 0.329 0.000 0.465 36 D N -0.594 119.868 120.400 0.103 0.000 2.344 36 D HA 0.401 5.231 4.640 0.131 -0.111 0.239 36 D C -0.104 176.360 176.300 0.273 0.000 1.064 36 D CA -1.464 52.623 54.000 0.146 0.000 0.829 36 D CB 1.225 42.051 40.800 0.045 0.000 1.129 36 D HN -0.318 8.088 8.370 0.059 0.000 0.506 37 I N 3.204 123.930 120.570 0.261 0.000 2.581 37 I HA -0.302 4.128 4.170 0.232 -0.120 0.285 37 I C -1.214 175.039 176.117 0.227 0.000 1.129 37 I CA 1.377 62.819 61.300 0.236 0.000 1.397 37 I CB -0.244 37.866 38.000 0.184 0.000 1.399 37 I HN 0.937 9.298 8.210 0.253 0.000 0.537 38 Y N 9.121 129.483 120.300 0.103 0.000 2.919 38 Y HA 0.184 4.904 4.550 0.147 -0.082 0.341 38 Y C -2.017 173.923 175.900 0.067 0.000 1.045 38 Y CA -1.721 56.435 58.100 0.094 0.000 1.218 38 Y CB 0.480 38.967 38.460 0.046 0.000 1.137 38 Y HN 0.898 9.356 8.280 0.297 0.000 0.577 39 L N 2.937 124.192 121.223 0.052 0.000 2.367 39 L HA 0.088 4.548 4.340 0.070 -0.078 0.275 39 L C 0.232 177.127 176.870 0.041 0.000 1.129 39 L CA -0.156 54.713 54.840 0.048 0.000 0.839 39 L CB 0.857 42.928 42.059 0.020 0.000 1.133 39 L HN 0.139 8.351 8.230 -0.029 0.000 0.453 40 N N 7.466 126.197 118.700 0.051 0.000 2.708 40 N HA -0.424 4.343 4.740 0.045 0.000 0.251 40 N C -1.050 174.504 175.510 0.073 0.000 1.017 40 N CA 1.759 54.838 53.050 0.048 0.000 0.742 40 N CB -1.939 36.566 38.487 0.030 0.000 0.943 40 N HN 0.837 9.138 8.380 0.054 0.111 0.539 41 N N -7.838 110.945 118.700 0.138 0.000 2.782 41 N HA -0.349 4.635 4.740 0.408 0.000 0.251 41 N C -1.016 174.660 175.510 0.277 0.000 1.101 41 N CA 1.848 55.053 53.050 0.259 0.000 0.764 41 N CB -0.695 37.884 38.487 0.154 0.000 1.122 41 N HN -0.142 8.316 8.380 0.141 0.006 0.561 42 G N -2.424 106.386 108.800 0.017 0.000 3.228 42 G HA2 -0.037 3.918 3.960 -0.008 0.000 0.245 42 G HA3 -0.037 3.882 3.960 -0.068 0.000 0.245 42 G C -1.750 172.948 174.900 -0.337 0.000 1.051 42 G CA -0.423 44.611 45.100 -0.110 0.000 0.809 42 G HN -0.137 7.990 8.290 0.013 0.172 0.531 43 Y N -1.563 118.124 120.300 -1.023 0.000 2.619 43 Y HA -0.356 3.743 4.550 -1.062 -0.187 0.046 43 Y C -1.437 174.253 175.900 -0.350 0.000 1.802 43 Y CA -0.196 57.368 58.100 -0.893 0.000 1.332 43 Y CB -1.436 36.569 38.460 -0.759 0.000 1.982 43 Y HN -0.774 6.861 8.280 -1.075 0.000 0.272 44 M N 6.349 125.885 119.600 -0.107 0.000 2.738 44 M HA 0.036 4.349 4.480 -0.279 0.000 0.256 44 M C 0.055 176.261 176.300 -0.157 0.000 1.253 44 M CA 0.512 55.709 55.300 -0.171 0.000 1.223 44 M CB 1.263 33.834 32.600 -0.048 0.000 1.263 44 M HN 0.603 8.939 8.290 0.077 0.000 0.521 45 A N -3.847 119.059 122.820 0.144 0.000 2.606 45 A HA 0.355 4.802 4.320 0.212 0.000 0.293 45 A C -2.859 174.947 177.584 0.371 0.000 1.082 45 A CA -0.004 52.174 52.037 0.234 0.000 0.685 45 A CB 2.862 21.926 19.000 0.107 0.000 1.284 45 A HN -0.639 7.663 8.150 0.254 0.000 0.408 46 T N 2.356 117.092 114.554 0.303 0.000 2.847 46 T HA 0.770 5.376 4.350 0.174 -0.152 0.291 46 T C -0.919 173.866 174.700 0.142 0.000 0.998 46 T CA -0.462 61.752 62.100 0.189 0.000 0.967 46 T CB 0.841 69.777 68.868 0.113 0.000 0.954 46 T HN 0.244 8.652 8.240 0.280 0.000 0.441 47 R N 4.136 124.718 120.500 0.138 0.000 2.764 47 R HA 0.334 4.726 4.340 0.086 0.000 0.276 47 R C -2.645 173.725 176.300 0.118 0.000 1.021 47 R CA -1.552 54.611 56.100 0.104 0.000 0.870 47 R CB 1.982 32.328 30.300 0.077 0.000 1.293 47 R HN 0.248 8.618 8.270 0.167 0.000 0.469 48 D N -0.521 119.914 120.400 0.060 0.000 2.256 48 D HA 0.463 5.323 4.640 0.092 -0.165 0.250 48 D C -0.231 176.004 176.300 -0.109 0.000 1.093 48 D CA 0.243 54.250 54.000 0.011 0.000 0.882 48 D CB 0.974 41.769 40.800 -0.009 0.000 1.185 48 D HN 0.177 8.569 8.370 0.037 0.000 0.437 49 V N 4.794 124.485 119.914 -0.371 0.000 2.320 49 V HA 0.217 4.212 4.120 -0.208 0.000 0.268 49 V C -0.596 175.183 176.094 -0.524 0.000 1.021 49 V CA -1.104 60.931 62.300 -0.441 0.000 0.813 49 V CB 0.775 32.355 31.823 -0.406 0.000 1.054 49 V HN -0.244 7.572 8.190 -0.624 0.000 0.444 50 T N 9.121 123.487 114.554 -0.315 0.000 2.758 50 T HA -0.153 3.982 4.350 -0.544 -0.112 0.281 50 T C -0.213 174.348 174.700 -0.232 0.000 0.963 50 T CA 1.905 63.791 62.100 -0.356 0.000 1.201 50 T CB -0.227 68.490 68.868 -0.253 0.000 0.906 50 T HN 0.150 8.254 8.240 -0.227 0.000 0.528 51 F N 6.005 125.859 119.950 -0.159 0.000 2.380 51 F HA 0.380 5.030 4.527 -0.054 -0.155 0.319 51 F C -1.208 174.573 175.800 -0.031 0.000 1.113 51 F CA -2.304 55.660 58.000 -0.060 0.000 1.056 51 F CB 1.177 40.192 39.000 0.024 0.000 1.289 51 F HN -0.164 7.430 8.300 -1.177 0.000 0.515 52 N N -1.339 117.480 118.700 0.198 0.000 2.545 52 N HA 0.336 5.112 4.740 0.060 0.000 0.289 52 N C -1.191 174.420 175.510 0.168 0.000 1.279 52 N CA -1.085 52.033 53.050 0.114 0.000 0.824 52 N CB 3.817 42.336 38.487 0.052 0.000 1.395 52 N HN 0.555 9.091 8.380 0.261 0.000 0.526 53 T N 0.761 115.381 114.554 0.110 0.000 2.934 53 T HA -0.208 4.206 4.350 0.106 0.000 0.306 53 T C 0.275 175.014 174.700 0.065 0.000 1.042 53 T CA 1.228 63.380 62.100 0.087 0.000 1.145 53 T CB 0.053 68.954 68.868 0.056 0.000 0.982 53 T HN 0.128 8.413 8.240 0.076 0.000 0.544 54 G N 2.344 111.174 108.800 0.049 0.000 2.702 54 G HA2 0.020 3.997 3.960 0.029 0.000 0.296 54 G HA3 0.020 4.002 3.960 0.037 0.000 0.296 54 G C -2.617 172.292 174.900 0.016 0.000 1.463 54 G CA -0.038 45.082 45.100 0.032 0.000 0.890 54 G HN -0.650 7.667 8.290 0.044 0.000 0.534 55 D N 1.249 121.655 120.400 0.011 0.000 2.416 55 D HA 0.008 4.649 4.640 0.001 0.000 0.240 55 D C -0.550 175.749 176.300 -0.001 0.000 1.250 55 D CA 0.242 54.245 54.000 0.004 0.000 0.967 55 D CB -0.191 40.612 40.800 0.005 0.000 1.059 55 D HN 0.112 8.490 8.370 0.014 0.000 0.512 56 S N 3.474 119.168 115.700 -0.011 0.000 2.790 56 S HA 0.220 4.686 4.470 -0.007 0.000 0.292 56 S C 0.357 174.937 174.600 -0.033 0.000 1.197 56 S CA -1.187 57.003 58.200 -0.016 0.000 0.851 56 S CB 2.974 66.165 63.200 -0.014 0.000 1.217 56 S HN -0.588 7.712 8.310 -0.016 0.000 0.526 57 E N 2.780 122.959 120.200 -0.035 0.000 2.048 57 E HA -0.464 3.875 4.350 -0.018 0.000 0.202 57 E C 1.092 177.641 176.600 -0.084 0.000 1.021 57 E CA 3.806 60.181 56.400 -0.041 0.000 0.825 57 E CB -0.110 29.587 29.700 -0.005 0.000 0.756 57 E HN 0.592 8.944 8.360 -0.013 0.000 0.454 58 Q N -5.274 114.434 119.800 -0.153 0.000 2.389 58 Q HA -0.078 4.179 4.340 -0.139 0.000 0.204 58 Q C 0.902 176.837 176.000 -0.107 0.000 0.944 58 Q CA 0.398 56.101 55.803 -0.167 0.000 0.908 58 Q CB 0.055 28.627 28.738 -0.278 0.000 1.002 58 Q HN 0.103 8.259 8.270 -0.189 0.000 0.493 59 G N -1.743 107.012 108.800 -0.076 0.000 2.144 59 G HA2 -0.358 3.673 3.960 -0.022 0.000 0.218 59 G HA3 -0.358 3.586 3.960 -0.026 0.000 0.218 59 G C -2.060 172.830 174.900 -0.016 0.000 0.988 59 G CA 0.296 45.375 45.100 -0.035 0.000 0.659 59 G HN -0.066 8.021 8.290 -0.078 0.155 0.522 60 I N -6.932 113.612 120.570 -0.043 0.000 2.913 60 I HA 0.795 5.189 4.170 0.071 -0.182 0.302 60 I C -2.884 173.231 176.117 -0.003 0.000 1.246 60 I CA -2.513 58.789 61.300 0.004 0.000 1.010 60 I CB 4.906 42.877 38.000 -0.047 0.000 1.259 60 I HN -0.901 7.259 8.210 -0.084 0.000 0.434 61 V N -5.441 114.522 119.914 0.081 0.000 2.789 61 V HA 0.705 4.857 4.120 0.054 0.000 0.311 61 V C -2.524 173.676 176.094 0.176 0.000 1.073 61 V CA -4.284 58.069 62.300 0.089 0.000 0.921 61 V CB 2.665 34.524 31.823 0.060 0.000 1.009 61 V HN 0.789 9.065 8.190 0.144 0.000 0.426 62 P HA 0.020 4.594 4.420 0.257 0.000 0.270 62 P C -0.837 176.527 177.300 0.107 0.000 1.223 62 P CA -0.644 62.573 63.100 0.194 0.000 0.785 62 P CB 0.792 32.619 31.700 0.212 0.000 0.923 63 C N 1.350 120.682 119.300 0.054 0.000 2.555 63 C HA -0.175 4.303 4.460 0.030 0.000 0.385 63 C C -1.045 173.962 174.990 0.028 0.000 1.296 63 C CA 0.210 59.242 59.018 0.023 0.000 1.757 63 C CB 0.209 27.939 27.740 -0.016 0.000 2.445 63 C HN -0.164 8.082 8.230 0.026 0.000 0.571 64 L N 7.274 128.518 121.223 0.036 0.000 2.376 64 L HA 0.380 4.741 4.340 0.036 0.000 0.275 64 L C -1.416 175.471 176.870 0.029 0.000 0.987 64 L CA -1.222 53.640 54.840 0.038 0.000 0.828 64 L CB 2.982 45.070 42.059 0.049 0.000 1.249 64 L HN 0.187 8.438 8.230 0.035 0.000 0.409 65 T N -1.338 113.230 114.554 0.024 0.000 2.936 65 T HA 0.639 5.203 4.350 0.019 -0.202 0.282 65 T C 1.038 175.752 174.700 0.023 0.000 1.003 65 T CA -2.602 59.509 62.100 0.019 0.000 1.005 65 T CB 2.803 71.678 68.868 0.012 0.000 1.097 65 T HN -0.216 8.038 8.240 0.024 0.000 0.532 66 R N 1.100 121.613 120.500 0.021 0.000 2.091 66 R HA -0.375 3.982 4.340 0.029 0.000 0.238 66 R C 1.944 178.256 176.300 0.021 0.000 1.136 66 R CA 3.978 60.092 56.100 0.023 0.000 0.959 66 R CB -0.308 30.004 30.300 0.020 0.000 0.856 66 R HN 0.057 8.338 8.270 0.018 0.000 0.437 67 A N -0.773 122.056 122.820 0.016 0.000 1.841 67 A HA -0.362 3.966 4.320 0.012 0.000 0.216 67 A C 2.177 179.770 177.584 0.016 0.000 1.199 67 A CA 3.178 55.223 52.037 0.013 0.000 0.621 67 A CB -0.774 18.231 19.000 0.009 0.000 0.835 67 A HN -0.543 7.605 8.150 0.014 0.011 0.445 68 Q N -1.733 118.078 119.800 0.019 0.000 2.077 68 Q HA -0.395 3.958 4.340 0.021 0.000 0.206 68 Q C 2.822 178.839 176.000 0.027 0.000 0.989 68 Q CA 3.198 59.015 55.803 0.024 0.000 0.853 68 Q CB -0.108 28.647 28.738 0.028 0.000 0.907 68 Q HN -0.535 7.746 8.270 0.018 0.000 0.418 69 L N -1.614 119.628 121.223 0.031 0.000 2.005 69 L HA -0.349 4.014 4.340 0.038 0.000 0.207 69 L C 2.084 178.974 176.870 0.033 0.000 1.072 69 L CA 2.858 57.721 54.840 0.037 0.000 0.744 69 L CB -0.548 41.538 42.059 0.045 0.000 0.895 69 L HN 0.305 8.554 8.230 0.030 0.000 0.433 70 A N -1.761 121.076 122.820 0.029 0.000 2.024 70 A HA -0.263 4.260 4.320 0.026 -0.188 0.220 70 A C 2.110 179.702 177.584 0.013 0.000 1.164 70 A CA 2.510 54.560 52.037 0.022 0.000 0.643 70 A CB -0.724 18.287 19.000 0.018 0.000 0.806 70 A HN -0.215 7.952 8.150 0.028 0.000 0.451 71 S N -2.235 113.471 115.700 0.011 0.000 2.428 71 S HA -0.198 4.271 4.470 -0.002 0.000 0.230 71 S C 1.403 176.000 174.600 -0.005 0.000 1.014 71 S CA 2.902 61.103 58.200 0.002 0.000 0.957 71 S CB -0.033 63.169 63.200 0.003 0.000 0.784 71 S HN 0.053 8.231 8.310 0.015 0.141 0.499 72 M N -3.165 116.436 119.600 0.003 0.000 2.476 72 M HA -0.025 4.442 4.480 -0.021 0.000 0.262 72 M C 0.771 177.069 176.300 -0.003 0.000 1.079 72 M CA 1.934 57.231 55.300 -0.004 0.000 1.104 72 M CB 0.695 33.301 32.600 0.010 0.000 1.409 72 M HN -0.684 7.508 8.290 0.013 0.106 0.467 73 G N -3.348 105.456 108.800 0.007 0.000 2.163 73 G HA2 -0.349 3.677 3.960 0.007 0.000 0.213 73 G HA3 -0.349 3.614 3.960 0.005 0.000 0.213 73 G C -1.246 173.671 174.900 0.028 0.000 0.991 73 G CA -0.261 44.845 45.100 0.011 0.000 0.653 73 G HN -0.849 7.332 8.290 0.010 0.115 0.518 74 L N 0.027 121.275 121.223 0.042 0.000 2.559 74 L HA -0.253 4.268 4.340 0.086 -0.129 0.282 74 L C -0.879 176.028 176.870 0.062 0.000 1.232 74 L CA 0.978 55.860 54.840 0.071 0.000 0.885 74 L CB 0.518 42.627 42.059 0.083 0.000 1.131 74 L HN -0.277 7.974 8.230 0.035 0.000 0.498 75 N N 4.903 123.645 118.700 0.070 0.000 2.399 75 N HA 0.038 4.790 4.740 0.020 0.000 0.259 75 N C 1.121 176.657 175.510 0.043 0.000 1.160 75 N CA -0.579 52.491 53.050 0.033 0.000 0.946 75 N CB 0.120 38.603 38.487 -0.007 0.000 1.156 75 N HN -0.049 8.268 8.380 0.106 0.127 0.489 76 T N 3.696 118.272 114.554 0.037 0.000 2.803 76 T HA -0.296 4.097 4.350 0.072 0.000 0.269 76 T C 1.249 175.956 174.700 0.011 0.000 1.052 76 T CA 3.063 65.187 62.100 0.041 0.000 1.136 76 T CB -0.093 68.793 68.868 0.031 0.000 0.864 76 T HN 0.264 8.521 8.240 0.029 0.000 0.467 77 A N 0.273 123.083 122.820 -0.017 0.000 2.066 77 A HA -0.084 4.312 4.320 -0.028 -0.093 0.218 77 A C 0.546 178.075 177.584 -0.092 0.000 1.157 77 A CA 1.486 53.498 52.037 -0.041 0.000 0.670 77 A CB -0.639 18.338 19.000 -0.038 0.000 0.804 77 A HN -0.433 7.935 8.150 -0.013 -0.226 0.453 78 S N -3.283 112.327 115.700 -0.150 0.000 2.547 78 S HA -0.130 4.156 4.470 -0.306 0.000 0.235 78 S C -0.595 173.773 174.600 -0.386 0.000 0.980 78 S CA 1.248 59.239 58.200 -0.348 0.000 0.941 78 S CB 0.412 63.291 63.200 -0.536 0.000 0.763 78 S HN -0.647 7.459 8.310 -0.105 0.141 0.532 79 V N 0.662 120.509 119.914 -0.111 0.000 2.349 79 V HA 0.137 4.295 4.120 0.063 0.000 0.284 79 V C -1.256 174.854 176.094 0.027 0.000 1.014 79 V CA -2.957 59.370 62.300 0.045 0.000 0.826 79 V CB 0.023 31.968 31.823 0.204 0.000 1.009 79 V HN -0.418 7.568 8.190 -0.051 0.173 0.431 80 A N 8.336 131.168 122.820 0.020 0.000 2.537 80 A HA -0.140 4.184 4.320 0.006 0.000 0.260 80 A C 0.650 178.257 177.584 0.038 0.000 1.082 80 A CA 1.635 53.684 52.037 0.020 0.000 0.765 80 A CB -0.706 18.305 19.000 0.018 0.000 1.019 80 A HN 0.610 8.775 8.150 0.024 0.000 0.507 81 G N 3.274 112.091 108.800 0.029 0.000 2.159 81 G HA2 -0.345 3.629 3.960 0.023 0.000 0.227 81 G HA3 -0.345 3.636 3.960 0.035 0.000 0.227 81 G C -0.239 174.684 174.900 0.037 0.000 0.986 81 G CA 0.040 45.159 45.100 0.031 0.000 0.651 81 G HN 0.423 8.725 8.290 0.019 0.000 0.523 82 M N -0.334 119.292 119.600 0.043 0.000 2.447 82 M HA -0.020 4.487 4.480 0.045 0.000 0.266 82 M C 0.546 176.864 176.300 0.031 0.000 1.120 82 M CA 2.624 57.951 55.300 0.046 0.000 1.166 82 M CB 1.324 33.965 32.600 0.068 0.000 1.349 82 M HN -0.395 7.921 8.290 0.043 0.000 0.463 83 N N -0.300 118.414 118.700 0.023 0.000 2.609 83 N HA -0.198 4.552 4.740 0.017 0.000 0.190 83 N C 0.405 175.922 175.510 0.012 0.000 1.157 83 N CA 2.452 55.511 53.050 0.015 0.000 0.918 83 N CB -0.387 38.105 38.487 0.008 0.000 0.978 83 N HN 0.057 8.451 8.380 0.022 0.000 0.448 84 L N -9.165 112.067 121.223 0.014 0.000 3.086 84 L HA 0.324 4.670 4.340 0.009 0.000 0.274 84 L C -0.527 176.351 176.870 0.013 0.000 1.184 84 L CA -0.589 54.258 54.840 0.012 0.000 1.002 84 L CB -0.834 41.232 42.059 0.010 0.000 1.383 84 L HN -0.640 7.477 8.230 0.018 0.124 0.582 85 L N 0.328 121.561 121.223 0.016 0.000 2.453 85 L HA 0.036 4.385 4.340 0.014 0.000 0.261 85 L C 0.303 177.181 176.870 0.013 0.000 1.179 85 L CA -0.058 54.791 54.840 0.016 0.000 0.813 85 L CB 1.479 43.551 42.059 0.021 0.000 1.110 85 L HN -0.485 7.656 8.230 0.019 0.101 0.466 86 A N 0.480 123.306 122.820 0.011 0.000 2.445 86 A HA -0.075 4.249 4.320 0.007 0.000 0.242 86 A C 0.835 178.424 177.584 0.009 0.000 1.075 86 A CA 0.202 52.243 52.037 0.008 0.000 0.777 86 A CB 0.447 19.450 19.000 0.005 0.000 1.013 86 A HN 0.067 8.224 8.150 0.010 0.000 0.493 87 D N -0.819 119.585 120.400 0.008 0.000 2.392 87 D HA -0.221 4.488 4.640 0.011 -0.062 0.228 87 D C -0.965 175.338 176.300 0.006 0.000 1.003 87 D CA 1.689 55.693 54.000 0.008 0.000 0.917 87 D CB 0.110 40.913 40.800 0.006 0.000 0.890 87 D HN 0.363 8.737 8.370 0.006 0.000 0.532 88 D N -2.053 118.349 120.400 0.004 0.000 2.837 88 D HA 0.097 4.737 4.640 0.000 0.000 0.340 88 D C -1.608 174.692 176.300 0.000 0.000 1.451 88 D CA -1.433 52.567 54.000 0.000 0.000 0.798 88 D CB 0.121 40.919 40.800 -0.004 0.000 1.169 88 D HN -0.277 8.005 8.370 0.004 0.090 0.449 89 A N -1.196 121.627 122.820 0.005 0.000 2.302 89 A HA 0.255 4.577 4.320 0.004 0.000 0.285 89 A C -0.583 177.006 177.584 0.009 0.000 1.105 89 A CA -1.196 50.845 52.037 0.007 0.000 0.816 89 A CB 2.180 21.187 19.000 0.011 0.000 1.067 89 A HN -0.164 7.919 8.150 0.008 0.072 0.489 90 C N 2.126 121.432 119.300 0.009 0.000 2.551 90 C HA -0.138 4.333 4.460 0.017 0.000 0.378 90 C C -0.211 174.791 174.990 0.020 0.000 1.101 90 C CA 0.275 59.302 59.018 0.015 0.000 1.360 90 C CB -1.588 26.162 27.740 0.015 0.000 1.895 90 C HN 0.351 8.585 8.230 0.007 0.000 0.540 91 V N 8.207 128.136 119.914 0.024 0.000 2.740 91 V HA 0.056 4.192 4.120 0.026 0.000 0.303 91 V C -1.133 174.978 176.094 0.028 0.000 1.054 91 V CA -0.769 61.548 62.300 0.028 0.000 1.106 91 V CB 0.400 32.242 31.823 0.032 0.000 0.957 91 V HN 0.289 8.493 8.190 0.024 0.000 0.486 92 P HA 0.107 4.540 4.420 0.022 0.000 0.273 92 P C -1.323 175.988 177.300 0.020 0.000 1.428 92 P CA -0.622 62.492 63.100 0.023 0.000 0.995 92 P CB -0.327 31.386 31.700 0.022 0.000 1.286 93 L N 5.736 126.966 121.223 0.012 0.000 1.937 93 L HA -0.175 4.162 4.340 -0.004 0.000 0.213 93 L C 1.422 178.264 176.870 -0.048 0.000 1.077 93 L CA 3.866 58.699 54.840 -0.012 0.000 0.758 93 L CB 0.066 42.119 42.059 -0.009 0.000 0.888 93 L HN -0.309 7.932 8.230 0.018 0.000 0.433 94 T N -8.839 105.693 114.554 -0.038 0.000 3.160 94 T HA -0.122 4.169 4.350 -0.098 0.000 0.257 94 T C -0.115 174.561 174.700 -0.039 0.000 1.147 94 T CA 2.128 64.195 62.100 -0.054 0.000 1.064 94 T CB -0.630 68.221 68.868 -0.030 0.000 0.949 94 T HN 0.047 8.278 8.240 -0.016 0.000 0.526 95 T N -1.129 113.413 114.554 -0.019 0.000 3.091 95 T HA 0.158 4.505 4.350 -0.006 0.000 0.277 95 T C -0.562 174.144 174.700 0.010 0.000 0.996 95 T CA 0.350 62.448 62.100 -0.003 0.000 0.897 95 T CB 0.334 69.206 68.868 0.006 0.000 1.109 95 T HN -0.379 7.763 8.240 -0.014 0.090 0.534 96 M N 0.206 119.812 119.600 0.009 0.000 2.329 96 M HA 0.162 4.673 4.480 0.052 0.000 0.281 96 M C -0.677 175.651 176.300 0.048 0.000 1.088 96 M CA 1.523 56.851 55.300 0.047 0.000 1.108 96 M CB 3.304 35.951 32.600 0.078 0.000 1.657 96 M HN -0.091 8.072 8.290 -0.015 0.118 0.579 97 V N -2.110 117.744 119.914 -0.099 0.000 2.581 97 V HA 0.367 4.314 4.120 -0.288 0.000 0.303 97 V C -1.643 174.270 176.094 -0.301 0.000 1.041 97 V CA -2.212 59.843 62.300 -0.409 0.000 0.907 97 V CB 2.593 33.883 31.823 -0.888 0.000 0.994 97 V HN 0.074 8.094 8.190 -0.110 0.105 0.442 98 Q N 5.221 124.866 119.800 -0.259 0.000 2.318 98 Q HA -0.110 4.176 4.340 -0.090 0.000 0.222 98 Q C 0.810 176.695 176.000 -0.190 0.000 1.003 98 Q CA 1.095 56.819 55.803 -0.131 0.000 0.936 98 Q CB 0.614 29.348 28.738 -0.008 0.000 1.204 98 Q HN 0.212 8.305 8.270 -0.295 0.000 0.524 99 D N -0.577 119.763 120.400 -0.099 0.000 2.673 99 D HA -0.333 4.280 4.640 -0.045 0.000 0.186 99 D C -1.506 174.740 176.300 -0.090 0.000 1.079 99 D CA 1.438 55.394 54.000 -0.073 0.000 1.050 99 D CB -0.360 40.415 40.800 -0.041 0.000 1.118 99 D HN 0.485 8.817 8.370 -0.063 0.000 0.426 100 A N -2.207 120.525 122.820 -0.148 0.000 2.332 100 A HA -0.048 4.259 4.320 -0.083 -0.037 0.258 100 A C -0.989 176.555 177.584 -0.066 0.000 1.087 100 A CA 0.419 52.386 52.037 -0.116 0.000 0.802 100 A CB 1.384 20.279 19.000 -0.175 0.000 1.042 100 A HN -0.442 7.449 8.150 -0.219 0.128 0.489 101 T N -3.920 110.615 114.554 -0.031 0.000 2.843 101 T HA 0.217 4.563 4.350 -0.007 0.000 0.302 101 T C -2.048 172.668 174.700 0.026 0.000 1.232 101 T CA -1.314 60.786 62.100 -0.000 0.000 1.009 101 T CB 2.960 71.836 68.868 0.012 0.000 1.254 101 T HN -0.260 7.965 8.240 -0.025 0.000 0.504 102 A N 1.102 123.952 122.820 0.049 0.000 2.411 102 A HA 0.512 5.029 4.320 0.086 -0.146 0.285 102 A C -2.001 175.642 177.584 0.099 0.000 1.129 102 A CA -0.744 51.339 52.037 0.078 0.000 0.736 102 A CB 2.188 21.234 19.000 0.076 0.000 1.186 102 A HN 0.151 8.328 8.150 0.045 0.000 0.445 103 H N 5.692 124.748 119.070 -0.023 0.000 2.589 103 H HA 0.320 4.833 4.556 -0.071 0.000 0.335 103 H C -1.892 173.366 175.328 -0.116 0.000 1.019 103 H CA -1.545 54.464 56.048 -0.065 0.000 1.213 103 H CB 3.333 33.059 29.762 -0.060 0.000 1.472 103 H HN 0.770 9.147 8.280 0.161 0.000 0.508 104 L N 7.397 128.500 121.223 -0.200 0.000 2.407 104 L HA 0.076 4.212 4.340 -0.341 0.000 0.282 104 L C -1.482 175.262 176.870 -0.210 0.000 1.110 104 L CA 0.027 54.665 54.840 -0.336 0.000 0.863 104 L CB 0.600 42.305 42.059 -0.590 0.000 1.207 104 L HN 0.395 8.398 8.230 -0.379 0.000 0.454 105 D N 8.473 128.888 120.400 0.024 0.000 2.435 105 D HA 0.069 4.764 4.640 0.091 0.000 0.230 105 D C 0.201 176.426 176.300 -0.126 0.000 1.215 105 D CA -0.233 53.775 54.000 0.014 0.000 0.947 105 D CB 0.267 41.068 40.800 0.001 0.000 1.048 105 D HN 0.309 8.691 8.370 0.020 0.000 0.512 106 V N 7.086 126.908 119.914 -0.153 0.000 2.490 106 V HA -0.282 3.731 4.120 -0.178 0.000 0.250 106 V C 1.604 177.647 176.094 -0.085 0.000 1.061 106 V CA 3.072 65.289 62.300 -0.138 0.000 1.064 106 V CB 0.023 31.776 31.823 -0.118 0.000 0.670 106 V HN 0.049 8.143 8.190 -0.160 0.000 0.461 107 G N -1.213 107.548 108.800 -0.066 0.000 2.422 107 G HA2 -0.271 3.663 3.960 -0.044 0.000 0.218 107 G HA3 -0.271 3.662 3.960 -0.044 0.000 0.218 107 G C 0.354 175.218 174.900 -0.060 0.000 1.140 107 G CA 1.631 46.700 45.100 -0.052 0.000 0.775 107 G HN 0.045 8.284 8.290 -0.061 0.015 0.545 108 Q N -0.515 119.239 119.800 -0.078 0.000 2.179 108 Q HA 0.242 4.533 4.340 -0.081 0.000 0.213 108 Q C -1.098 174.837 176.000 -0.108 0.000 0.833 108 Q CA -2.025 53.721 55.803 -0.095 0.000 0.990 108 Q CB 0.319 28.986 28.738 -0.117 0.000 1.132 108 Q HN -0.431 8.127 8.270 -0.079 -0.335 0.493 109 Q N -3.015 116.725 119.800 -0.100 0.000 2.423 109 Q HA -0.482 3.847 4.340 -0.129 -0.066 0.332 109 Q C -1.515 174.418 176.000 -0.112 0.000 1.355 109 Q CA 1.154 56.897 55.803 -0.101 0.000 0.947 109 Q CB -2.612 26.093 28.738 -0.056 0.000 1.189 109 Q HN -0.530 7.480 8.270 -0.093 0.204 0.418 110 R N -0.338 120.079 120.500 -0.137 0.000 2.422 110 R HA 0.419 4.836 4.340 -0.075 -0.122 0.307 110 R C -2.560 173.693 176.300 -0.078 0.000 1.004 110 R CA -1.804 54.220 56.100 -0.126 0.000 0.882 110 R CB 3.049 33.203 30.300 -0.244 0.000 1.164 110 R HN 0.012 8.197 8.270 -0.142 0.000 0.489 111 L N 8.965 130.182 121.223 -0.010 0.000 2.448 111 L HA 0.355 4.830 4.340 -0.052 -0.166 0.278 111 L C -1.985 174.948 176.870 0.104 0.000 1.201 111 L CA -1.492 53.360 54.840 0.021 0.000 1.036 111 L CB 0.075 42.190 42.059 0.093 0.000 1.325 111 L HN 0.734 8.900 8.230 0.071 0.107 0.441 112 N N 6.727 125.465 118.700 0.063 0.000 2.411 112 N HA -0.179 4.613 4.740 0.087 0.000 0.265 112 N C -1.442 174.117 175.510 0.081 0.000 1.266 112 N CA 2.117 55.196 53.050 0.048 0.000 0.889 112 N CB 0.137 38.575 38.487 -0.081 0.000 1.069 112 N HN 0.267 8.676 8.380 0.057 0.005 0.476 113 L N 4.796 126.077 121.223 0.097 0.000 2.445 113 L HA 0.616 5.156 4.340 0.066 -0.161 0.262 113 L C -1.711 175.192 176.870 0.055 0.000 0.974 113 L CA -0.462 54.425 54.840 0.079 0.000 0.822 113 L CB 5.299 47.416 42.059 0.098 0.000 1.339 113 L HN 0.487 8.794 8.230 0.127 0.000 0.409 114 T N 5.288 119.858 114.554 0.028 0.000 2.916 114 T HA 0.448 4.931 4.350 0.023 -0.119 0.305 114 T C -1.766 172.928 174.700 -0.011 0.000 1.119 114 T CA -0.290 61.818 62.100 0.012 0.000 1.008 114 T CB 3.064 71.933 68.868 0.002 0.000 1.129 114 T HN 0.310 8.562 8.240 0.020 0.000 0.480 115 I N 3.619 124.184 120.570 -0.008 0.000 2.656 115 I HA 0.355 4.475 4.170 -0.084 0.000 0.292 115 I C -2.643 173.476 176.117 0.004 0.000 1.144 115 I CA -3.362 57.921 61.300 -0.028 0.000 1.038 115 I CB 3.883 41.883 38.000 0.000 0.000 1.244 115 I HN 0.266 8.820 8.210 0.007 -0.340 0.420 116 P HA 0.094 4.547 4.420 0.056 0.000 0.268 116 P C 0.559 177.950 177.300 0.152 0.000 1.204 116 P CA -0.485 62.662 63.100 0.078 0.000 0.768 116 P CB 0.797 32.559 31.700 0.104 0.000 0.842 117 Q N 3.791 123.659 119.800 0.112 0.000 2.297 117 Q HA -0.416 3.976 4.340 0.086 0.000 0.208 117 Q C 2.194 178.262 176.000 0.114 0.000 0.981 117 Q CA 3.236 59.097 55.803 0.096 0.000 0.876 117 Q CB -0.963 27.810 28.738 0.058 0.000 0.921 117 Q HN 0.669 8.990 8.270 0.085 0.000 0.446 118 A N -1.117 121.798 122.820 0.158 0.000 1.948 118 A HA -0.240 4.084 4.320 0.008 0.000 0.220 118 A C 0.404 177.998 177.584 0.017 0.000 1.177 118 A CA 2.244 54.332 52.037 0.086 0.000 0.636 118 A CB -0.550 18.526 19.000 0.125 0.000 0.815 118 A HN 0.184 8.405 8.150 0.187 0.041 0.449 119 F N -5.424 114.530 119.950 0.006 0.000 2.916 119 F HA 0.286 4.816 4.527 0.006 0.000 0.294 119 F C -1.275 174.529 175.800 0.005 0.000 1.189 119 F CA -1.122 56.882 58.000 0.007 0.000 1.369 119 F CB -1.062 37.944 39.000 0.010 0.000 0.961 119 F HN -0.232 8.346 8.300 0.629 0.100 0.508 120 M N 0.156 119.832 119.600 0.126 0.000 2.031 120 M HA 0.313 4.840 4.480 0.079 0.000 0.273 120 M C -0.964 175.358 176.300 0.036 0.000 0.904 120 M CA -0.714 54.633 55.300 0.078 0.000 0.963 120 M CB 1.900 34.542 32.600 0.070 0.000 1.707 120 M HN -0.530 7.734 8.290 0.094 0.083 0.427 121 S N 3.605 119.320 115.700 0.024 0.000 2.598 121 S HA -0.103 4.367 4.470 -0.000 0.000 0.256 121 S C -0.312 174.292 174.600 0.006 0.000 1.350 121 S CA 0.536 58.740 58.200 0.007 0.000 0.984 121 S CB 1.027 64.230 63.200 0.004 0.000 0.930 121 S HN -0.188 8.224 8.310 0.034 -0.082 0.577 122 N N 0.905 119.605 118.700 0.000 0.000 2.395 122 N HA -0.171 4.568 4.740 -0.001 0.000 0.246 122 N C 0.557 176.065 175.510 -0.003 0.000 1.246 122 N CA 1.137 54.186 53.050 -0.002 0.000 0.879 122 N CB 0.040 38.524 38.487 -0.005 0.000 1.098 122 N HN -0.043 8.336 8.380 -0.003 0.000 0.444 123 R N -2.025 118.471 120.500 -0.006 0.000 2.837 123 R HA -0.268 4.065 4.340 -0.012 0.000 0.264 123 R C -1.074 175.218 176.300 -0.013 0.000 0.906 123 R CA 0.237 56.331 56.100 -0.011 0.000 0.711 123 R CB -1.787 28.505 30.300 -0.014 0.000 1.701 123 R HN 0.240 8.508 8.270 -0.005 0.000 0.514 124 A N 1.908 124.722 122.820 -0.011 0.000 2.537 124 A HA -0.187 4.219 4.320 -0.009 -0.091 0.260 124 A C 0.751 178.315 177.584 -0.034 0.000 1.082 124 A CA 0.235 52.263 52.037 -0.015 0.000 0.765 124 A CB 0.196 19.190 19.000 -0.010 0.000 1.019 124 A HN 0.103 8.248 8.150 -0.008 0.000 0.507 125 R N 0.000 120.477 120.500 -0.039 0.000 2.786 125 R HA 0.000 4.306 4.340 -0.057 0.000 0.208 125 R CA 0.000 56.067 56.100 -0.055 0.000 0.921 125 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 125 R HN 0.000 8.137 8.270 -0.029 0.115 0.535