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 1gya_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEITNALETW GALGQDINLD IPSFQMSDDI DDIKWEKTSD KKKIAQFRKE DATA SEQUENCE KETFKEKDTY KLFKNGTLKI KHLKTDDQDI YKVSIYDTKG KNVLEKIFDL DATA SEQUENCE KIQER 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 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 1 K C 0.000 176.594 176.600 -0.010 0.000 0.988 1 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 1 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 2 E N 5.481 125.675 120.200 -0.009 0.000 2.035 2 E HA 0.398 4.740 4.350 -0.014 0.000 0.271 2 E C -0.844 175.749 176.600 -0.012 0.000 0.953 2 E CA -0.340 56.053 56.400 -0.011 0.000 0.777 2 E CB -0.167 29.527 29.700 -0.009 0.000 1.104 2 E HN 0.139 8.495 8.360 -0.007 0.000 0.408 3 I N 1.922 122.482 120.570 -0.016 0.000 3.322 3 I HA 0.550 4.712 4.170 -0.014 0.000 0.313 3 I C -0.359 175.744 176.117 -0.024 0.000 1.129 3 I CA -1.503 59.787 61.300 -0.017 0.000 0.963 3 I CB 0.702 38.693 38.000 -0.016 0.000 1.273 3 I HN 0.067 8.266 8.210 -0.018 0.000 0.473 4 T N -0.669 113.868 114.554 -0.028 0.000 2.770 4 T HA 0.122 4.448 4.350 -0.039 0.000 0.281 4 T C -0.763 173.904 174.700 -0.054 0.000 0.981 4 T CA -0.629 61.447 62.100 -0.040 0.000 0.955 4 T CB 0.706 69.551 68.868 -0.038 0.000 1.060 4 T HN -0.278 7.949 8.240 -0.022 0.000 0.531 5 N N 0.352 119.006 118.700 -0.077 0.000 2.571 5 N HA 0.072 4.762 4.740 -0.084 0.000 0.298 5 N C -1.782 173.635 175.510 -0.155 0.000 1.671 5 N CA -0.110 52.880 53.050 -0.100 0.000 0.900 5 N CB 0.325 38.753 38.487 -0.097 0.000 1.365 5 N HN 0.233 8.566 8.380 -0.078 0.000 0.493 6 A N -0.498 122.231 122.820 -0.152 0.000 2.242 6 A HA 0.612 4.835 4.320 -0.357 -0.117 0.304 6 A C -0.878 176.574 177.584 -0.221 0.000 1.100 6 A CA -1.445 50.455 52.037 -0.228 0.000 0.860 6 A CB 2.092 21.006 19.000 -0.143 0.000 1.168 6 A HN -0.589 7.437 8.150 -0.104 0.062 0.503 7 L N -0.903 120.150 121.223 -0.284 0.000 2.276 7 L HA 0.120 4.389 4.340 -0.119 0.000 0.286 7 L C -0.268 176.549 176.870 -0.089 0.000 1.024 7 L CA -1.066 53.673 54.840 -0.168 0.000 0.826 7 L CB 0.289 42.244 42.059 -0.174 0.000 1.211 7 L HN -0.165 7.830 8.230 -0.392 0.000 0.422 8 E N 3.792 123.954 120.200 -0.064 0.000 2.175 8 E HA -0.187 4.049 4.350 -0.191 0.000 0.247 8 E C -0.602 175.907 176.600 -0.152 0.000 1.259 8 E CA 0.708 57.043 56.400 -0.108 0.000 0.969 8 E CB -0.964 28.755 29.700 0.032 0.000 1.051 8 E HN 0.415 8.749 8.360 -0.043 0.000 0.448 9 T N 5.634 120.036 114.554 -0.254 0.000 2.837 9 T HA 0.213 4.553 4.350 -0.017 0.000 0.285 9 T C -1.622 172.848 174.700 -0.382 0.000 0.984 9 T CA 0.583 62.582 62.100 -0.169 0.000 1.049 9 T CB 1.344 70.181 68.868 -0.052 0.000 0.947 9 T HN -0.368 7.711 8.240 -0.268 0.000 0.472 10 W N 4.033 125.340 121.300 0.012 0.000 2.902 10 W HA 0.030 4.698 4.660 0.013 0.000 0.346 10 W C -1.557 174.954 176.519 -0.013 0.000 1.139 10 W CA -0.844 56.503 57.345 0.004 0.000 1.139 10 W CB 4.274 33.736 29.460 0.003 0.000 1.439 10 W HN -0.055 8.208 8.180 0.138 0.000 0.558 11 G N -3.159 105.828 108.800 0.312 0.000 2.753 11 G HA2 0.543 4.683 3.960 0.118 0.000 0.303 11 G HA3 0.543 4.554 3.960 0.085 0.000 0.303 11 G C -2.817 172.168 174.900 0.141 0.000 1.242 11 G CA -0.308 44.884 45.100 0.154 0.000 0.810 11 G HN -0.678 7.905 8.290 0.488 0.000 0.515 12 A N -2.501 120.358 122.820 0.065 0.000 2.604 12 A HA 0.290 4.649 4.320 0.065 0.000 0.295 12 A C -2.433 175.150 177.584 -0.003 0.000 1.067 12 A CA -0.385 51.676 52.037 0.040 0.000 0.683 12 A CB 2.526 21.539 19.000 0.023 0.000 1.281 12 A HN -0.333 7.922 8.150 0.034 -0.085 0.407 13 L N -0.023 121.194 121.223 -0.010 0.000 2.455 13 L HA -0.114 4.418 4.340 -0.071 -0.234 0.272 13 L C 1.833 178.657 176.870 -0.076 0.000 1.174 13 L CA 1.090 55.901 54.840 -0.048 0.000 0.869 13 L CB 0.161 42.203 42.059 -0.029 0.000 1.130 13 L HN 0.321 8.557 8.230 0.010 0.000 0.474 14 G N 1.612 110.319 108.800 -0.155 0.000 2.248 14 G HA2 -0.415 3.384 3.960 -0.268 0.000 0.263 14 G HA3 -0.415 3.491 3.960 -0.090 0.000 0.263 14 G C -1.453 173.382 174.900 -0.109 0.000 1.082 14 G CA 0.180 45.184 45.100 -0.159 0.000 0.863 14 G HN -0.112 8.049 8.290 -0.216 0.000 0.495 15 Q N -1.868 117.859 119.800 -0.122 0.000 2.892 15 Q HA 0.385 4.701 4.340 -0.040 0.000 0.307 15 Q C -2.569 173.398 176.000 -0.055 0.000 1.039 15 Q CA -1.917 53.849 55.803 -0.061 0.000 0.792 15 Q CB 4.006 32.721 28.738 -0.038 0.000 1.504 15 Q HN -0.268 7.960 8.270 -0.189 -0.071 0.487 16 D N -1.043 119.336 120.400 -0.034 0.000 2.863 16 D HA 0.197 4.878 4.640 -0.047 -0.069 0.245 16 D C -1.850 174.421 176.300 -0.049 0.000 1.211 16 D CA -0.707 53.271 54.000 -0.037 0.000 0.888 16 D CB 1.978 42.770 40.800 -0.014 0.000 1.483 16 D HN 0.084 8.438 8.370 -0.026 0.000 0.533 17 I N 3.506 124.027 120.570 -0.082 0.000 3.108 17 I HA 0.368 4.500 4.170 -0.065 0.000 0.312 17 I C -2.730 173.301 176.117 -0.142 0.000 1.095 17 I CA -2.692 58.550 61.300 -0.097 0.000 1.000 17 I CB 4.586 42.527 38.000 -0.098 0.000 1.229 17 I HN 0.966 9.115 8.210 -0.102 0.000 0.454 18 N N 3.257 121.873 118.700 -0.140 0.000 2.966 18 N HA 0.272 4.983 4.740 -0.193 -0.087 0.314 18 N C -1.554 173.834 175.510 -0.202 0.000 1.397 18 N CA -1.818 51.134 53.050 -0.164 0.000 0.776 18 N CB 2.097 40.512 38.487 -0.120 0.000 1.576 18 N HN 0.175 8.495 8.380 -0.099 0.000 0.592 19 L N 0.123 121.218 121.223 -0.213 0.000 2.514 19 L HA 0.199 4.538 4.340 -0.001 0.000 0.257 19 L C -1.474 175.477 176.870 0.136 0.000 1.101 19 L CA -0.545 54.187 54.840 -0.180 0.000 0.911 19 L CB 0.985 42.500 42.059 -0.906 0.000 1.162 19 L HN 0.268 8.393 8.230 -0.174 0.000 0.477 20 D N 5.570 126.131 120.400 0.269 0.000 2.380 20 D HA 0.319 5.111 4.640 0.254 0.000 0.230 20 D C -0.507 176.077 176.300 0.473 0.000 1.154 20 D CA -0.346 53.829 54.000 0.292 0.000 0.859 20 D CB -0.093 40.804 40.800 0.161 0.000 1.045 20 D HN 0.203 8.727 8.370 0.256 0.000 0.495 21 I N 4.019 124.890 120.570 0.502 0.000 2.729 21 I HA 0.230 4.825 4.170 0.709 0.000 0.256 21 I C -1.867 174.413 176.117 0.272 0.000 1.115 21 I CA -0.504 61.105 61.300 0.515 0.000 1.446 21 I CB -0.880 37.371 38.000 0.419 0.000 1.176 21 I HN -0.131 8.348 8.210 0.448 0.000 0.446 22 P HA 0.010 4.611 4.420 0.301 0.000 0.257 22 P C -0.827 176.591 177.300 0.198 0.000 1.189 22 P CA 0.666 63.944 63.100 0.296 0.000 0.780 22 P CB 0.215 32.136 31.700 0.369 0.000 0.772 23 S N 2.631 118.356 115.700 0.043 0.000 2.660 23 S HA 0.004 4.512 4.470 0.065 0.000 0.227 23 S C -1.719 172.992 174.600 0.186 0.000 0.948 23 S CA 0.551 58.766 58.200 0.025 0.000 0.948 23 S CB -0.064 63.064 63.200 -0.119 0.000 0.779 23 S HN 0.542 8.726 8.310 -0.209 0.000 0.487 24 F N -2.308 117.659 119.950 0.028 0.000 2.926 24 F HA 0.311 4.847 4.527 0.015 0.000 0.321 24 F C -2.636 173.177 175.800 0.022 0.000 1.168 24 F CA -1.502 56.510 58.000 0.020 0.000 0.890 24 F CB 0.791 39.800 39.000 0.014 0.000 1.357 24 F HN -0.826 7.723 8.300 0.615 0.119 0.468 25 Q N 1.390 121.119 119.800 -0.117 0.000 3.064 25 Q HA 0.190 4.328 4.340 -0.337 0.000 0.258 25 Q C -0.878 174.869 176.000 -0.422 0.000 0.972 25 Q CA -1.390 54.242 55.803 -0.285 0.000 0.761 25 Q CB 0.114 28.796 28.738 -0.094 0.000 1.281 25 Q HN 0.134 8.408 8.270 0.007 0.000 0.455 26 M N 2.144 121.249 119.600 -0.825 0.000 2.202 26 M HA 0.196 4.472 4.480 -0.341 0.000 0.316 26 M C -1.082 175.030 176.300 -0.314 0.000 1.138 26 M CA 0.150 55.128 55.300 -0.536 0.000 1.151 26 M CB 0.442 32.649 32.600 -0.656 0.000 1.422 26 M HN -0.222 7.114 8.290 -1.589 0.000 0.471 27 S N -0.041 115.548 115.700 -0.186 0.000 4.026 27 S HA -0.053 4.339 4.470 -0.129 0.000 0.198 27 S C 1.177 175.731 174.600 -0.078 0.000 1.069 27 S CA 0.410 58.537 58.200 -0.122 0.000 1.200 27 S CB 0.540 63.679 63.200 -0.102 0.000 1.385 27 S HN 0.025 8.239 8.310 -0.159 0.000 0.449 28 D N 3.317 123.679 120.400 -0.064 0.000 2.234 28 D HA -0.127 4.493 4.640 -0.033 0.000 0.205 28 D C 0.576 176.860 176.300 -0.026 0.000 0.962 28 D CA 1.691 55.668 54.000 -0.038 0.000 0.855 28 D CB -0.289 40.492 40.800 -0.030 0.000 0.951 28 D HN 0.396 8.720 8.370 -0.078 0.000 0.500 29 D N -2.052 118.332 120.400 -0.028 0.000 2.503 29 D HA 0.124 4.763 4.640 -0.002 0.000 0.218 29 D C -1.430 174.872 176.300 0.003 0.000 1.183 29 D CA -0.584 53.412 54.000 -0.007 0.000 0.827 29 D CB 0.391 41.191 40.800 0.001 0.000 1.034 29 D HN -0.096 8.214 8.370 -0.046 0.033 0.510 30 I N -0.429 120.134 120.570 -0.011 0.000 2.713 30 I HA -0.029 4.166 4.170 0.042 0.000 0.300 30 I C -1.041 175.086 176.117 0.017 0.000 1.009 30 I CA -0.081 61.224 61.300 0.010 0.000 1.305 30 I CB 0.991 38.978 38.000 -0.020 0.000 1.430 30 I HN -0.845 7.344 8.210 -0.036 0.000 0.546 31 D N 3.835 124.263 120.400 0.047 0.000 3.081 31 D HA 0.038 4.695 4.640 0.028 0.000 0.243 31 D C -1.281 175.055 176.300 0.060 0.000 1.388 31 D CA 0.605 54.633 54.000 0.047 0.000 1.245 31 D CB 2.879 43.712 40.800 0.055 0.000 1.319 31 D HN -0.002 8.417 8.370 0.081 0.000 0.377 32 D N -0.434 120.018 120.400 0.087 0.000 2.185 32 D HA 0.240 5.087 4.640 0.118 -0.137 0.247 32 D C -1.402 174.973 176.300 0.125 0.000 1.027 32 D CA -1.324 52.725 54.000 0.081 0.000 0.861 32 D CB 2.084 42.857 40.800 -0.045 0.000 1.202 32 D HN -0.172 8.175 8.370 0.121 0.096 0.453 33 I N 3.208 123.885 120.570 0.179 0.000 2.447 33 I HA 0.177 4.464 4.170 0.195 0.000 0.287 33 I C -2.142 174.135 176.117 0.265 0.000 1.023 33 I CA -1.870 59.565 61.300 0.226 0.000 1.083 33 I CB 2.240 40.373 38.000 0.222 0.000 1.245 33 I HN -0.154 8.104 8.210 0.261 0.109 0.434 34 K N 4.760 125.264 120.400 0.174 0.000 2.426 34 K HA 0.415 4.899 4.320 0.274 0.000 0.251 34 K C -1.963 174.717 176.600 0.134 0.000 0.941 34 K CA -1.453 54.937 56.287 0.171 0.000 0.808 34 K CB 4.172 36.692 32.500 0.034 0.000 1.265 34 K HN -0.097 8.226 8.250 0.122 0.000 0.432 35 W N 3.339 124.721 121.300 0.138 0.000 3.042 35 W HA 0.511 5.441 4.660 0.101 -0.210 0.337 35 W C -1.778 174.800 176.519 0.098 0.000 1.086 35 W CA -0.703 56.710 57.345 0.113 0.000 1.236 35 W CB 4.064 33.593 29.460 0.115 0.000 1.381 35 W HN 0.317 8.737 8.180 0.400 0.000 0.472 36 E N 1.689 122.088 120.200 0.332 0.000 2.281 36 E HA 0.457 4.887 4.350 0.133 0.000 0.262 36 E C -1.811 174.871 176.600 0.138 0.000 0.933 36 E CA -2.482 54.026 56.400 0.179 0.000 0.809 36 E CB 4.839 34.611 29.700 0.119 0.000 1.242 36 E HN 0.622 9.183 8.360 0.336 0.000 0.418 37 K N 3.586 123.975 120.400 -0.018 0.000 2.231 37 K HA 0.433 4.693 4.320 -0.257 -0.095 0.255 37 K C 1.530 178.072 176.600 -0.097 0.000 1.108 37 K CA -0.946 55.245 56.287 -0.160 0.000 0.997 37 K CB -0.312 32.033 32.500 -0.258 0.000 1.549 37 K HN -0.070 8.053 8.250 -0.027 0.111 0.419 38 T N 5.789 120.322 114.554 -0.034 0.000 2.802 38 T HA -0.349 4.020 4.350 0.031 0.000 0.269 38 T C 1.238 175.928 174.700 -0.016 0.000 1.062 38 T CA 2.897 65.006 62.100 0.016 0.000 1.133 38 T CB -0.424 68.491 68.868 0.079 0.000 0.852 38 T HN 0.336 8.569 8.240 -0.012 0.000 0.485 39 S N 0.955 116.619 115.700 -0.059 0.000 2.359 39 S HA -0.204 4.253 4.470 -0.021 0.000 0.224 39 S C 0.542 175.121 174.600 -0.035 0.000 1.035 39 S CA 2.758 60.931 58.200 -0.045 0.000 1.018 39 S CB 0.453 63.613 63.200 -0.068 0.000 0.876 39 S HN -0.411 7.783 8.310 -0.118 0.045 0.448 40 D N -1.870 118.501 120.400 -0.048 0.000 2.740 40 D HA 0.118 4.745 4.640 -0.022 0.000 0.301 40 D C -2.175 174.106 176.300 -0.031 0.000 1.408 40 D CA -0.340 53.639 54.000 -0.035 0.000 0.808 40 D CB 1.021 41.798 40.800 -0.039 0.000 1.128 40 D HN -0.698 7.628 8.370 -0.074 0.000 0.465 41 K N -3.604 116.782 120.400 -0.024 0.000 3.451 41 K HA -0.459 3.918 4.320 0.003 -0.055 0.273 41 K C -1.283 175.306 176.600 -0.018 0.000 0.944 41 K CA 1.122 57.404 56.287 -0.008 0.000 0.734 41 K CB -2.538 29.964 32.500 0.004 0.000 1.437 41 K HN -0.297 7.811 8.250 -0.026 0.126 0.454 42 K N 0.124 120.496 120.400 -0.045 0.000 2.449 42 K HA 0.148 4.444 4.320 -0.041 0.000 0.257 42 K C -0.324 176.229 176.600 -0.080 0.000 0.989 42 K CA -1.950 54.297 56.287 -0.067 0.000 0.916 42 K CB 2.028 34.465 32.500 -0.105 0.000 1.136 42 K HN -0.591 7.514 8.250 -0.058 0.110 0.439 43 K N 6.136 126.521 120.400 -0.025 0.000 2.543 43 K HA -0.262 4.096 4.320 0.063 0.000 0.279 43 K C -0.310 176.211 176.600 -0.133 0.000 1.001 43 K CA 1.790 58.086 56.287 0.014 0.000 1.088 43 K CB -0.474 32.113 32.500 0.145 0.000 0.863 43 K HN 0.625 8.874 8.250 -0.002 0.000 0.488 44 I N -3.294 117.195 120.570 -0.135 0.000 4.197 44 I HA 0.384 4.277 4.170 -0.462 0.000 0.307 44 I C -1.776 174.188 176.117 -0.255 0.000 1.236 44 I CA -0.544 60.562 61.300 -0.323 0.000 1.321 44 I CB 2.607 40.319 38.000 -0.480 0.000 1.309 44 I HN -0.288 7.937 8.210 0.025 0.000 0.450 45 A N -2.529 120.282 122.820 -0.016 0.000 2.594 45 A HA 0.554 4.853 4.320 -0.228 -0.116 0.295 45 A C -2.863 174.985 177.584 0.439 0.000 1.071 45 A CA -0.647 51.434 52.037 0.073 0.000 0.685 45 A CB 3.584 22.657 19.000 0.121 0.000 1.285 45 A HN -0.556 7.672 8.150 0.130 0.000 0.405 46 Q N -1.132 119.017 119.800 0.581 0.000 2.578 46 Q HA 0.883 5.644 4.340 0.387 -0.189 0.284 46 Q C -2.265 173.858 176.000 0.206 0.000 0.960 46 Q CA -0.508 55.545 55.803 0.416 0.000 0.809 46 Q CB 5.064 33.965 28.738 0.271 0.000 1.462 46 Q HN 0.060 8.630 8.270 0.500 0.000 0.392 47 F N -0.776 119.227 119.950 0.088 0.000 2.539 47 F HA 0.276 4.823 4.527 0.034 0.000 0.318 47 F C -1.307 174.472 175.800 -0.035 0.000 1.135 47 F CA -0.111 57.911 58.000 0.037 0.000 0.915 47 F CB 4.042 43.086 39.000 0.074 0.000 1.176 47 F HN 0.851 9.246 8.300 0.295 0.082 0.440 48 R N 6.108 126.680 120.500 0.120 0.000 2.701 48 R HA 0.269 4.634 4.340 0.041 0.000 0.281 48 R C -0.988 175.344 176.300 0.053 0.000 1.367 48 R CA -1.396 54.723 56.100 0.033 0.000 1.510 48 R CB -0.085 30.169 30.300 -0.078 0.000 1.306 48 R HN 0.387 8.711 8.270 0.090 0.000 0.682 49 K N -1.267 119.207 120.400 0.123 0.000 1.154 49 K HA -0.349 4.041 4.320 0.116 0.000 0.809 49 K C -1.408 175.255 176.600 0.104 0.000 2.382 49 K CA 0.573 56.920 56.287 0.101 0.000 1.525 49 K CB -1.254 31.275 32.500 0.047 0.000 2.768 49 K HN -0.686 7.678 8.250 0.190 0.000 0.182 50 E N 1.463 121.713 120.200 0.083 0.000 2.330 50 E HA -0.046 4.356 4.350 0.085 0.000 0.210 50 E C -0.325 176.291 176.600 0.027 0.000 1.256 50 E CA 0.661 57.101 56.400 0.067 0.000 1.346 50 E CB -1.155 28.584 29.700 0.065 0.000 1.308 50 E HN 0.445 8.848 8.360 0.073 0.000 0.441 51 K N -1.606 118.799 120.400 0.009 0.000 2.440 51 K HA 0.085 4.400 4.320 -0.009 0.000 0.207 51 K C -0.834 175.742 176.600 -0.040 0.000 1.112 51 K CA 0.468 56.747 56.287 -0.013 0.000 1.036 51 K CB 1.799 34.291 32.500 -0.014 0.000 0.935 51 K HN -0.243 7.895 8.250 0.016 0.121 0.564 52 E N -0.956 119.209 120.200 -0.057 0.000 2.635 52 E HA 0.063 4.351 4.350 -0.103 0.000 0.388 52 E C -2.337 174.162 176.600 -0.169 0.000 1.027 52 E CA 0.634 56.965 56.400 -0.114 0.000 0.713 52 E CB 1.195 30.814 29.700 -0.135 0.000 1.536 52 E HN -0.682 7.660 8.360 -0.030 0.000 0.388 53 T N 3.510 117.961 114.554 -0.171 0.000 2.893 53 T HA 0.253 4.427 4.350 -0.295 0.000 0.291 53 T C -1.518 173.100 174.700 -0.136 0.000 1.028 53 T CA -1.439 60.497 62.100 -0.273 0.000 0.995 53 T CB 1.673 70.232 68.868 -0.515 0.000 1.051 53 T HN -0.308 7.860 8.240 -0.120 0.000 0.470 54 F N 3.734 123.491 119.950 -0.322 0.000 2.668 54 F HA 0.506 4.904 4.527 -0.214 0.000 0.309 54 F C -2.846 172.831 175.800 -0.205 0.000 1.117 54 F CA -2.495 55.372 58.000 -0.221 0.000 0.951 54 F CB 2.446 41.364 39.000 -0.137 0.000 1.323 54 F HN 0.495 8.863 8.300 0.112 0.000 0.451 55 K N 0.369 120.660 120.400 -0.182 0.000 2.707 55 K HA 0.384 4.438 4.320 -0.443 0.000 0.283 55 K C 0.183 176.641 176.600 -0.237 0.000 1.105 55 K CA -0.431 55.684 56.287 -0.286 0.000 1.018 55 K CB 1.107 33.491 32.500 -0.192 0.000 1.315 55 K HN -0.131 8.068 8.250 -0.085 0.000 0.495 56 E N 2.725 122.745 120.200 -0.301 0.000 2.086 56 E HA -0.279 3.970 4.350 -0.168 0.000 0.200 56 E C 0.061 176.590 176.600 -0.118 0.000 1.012 56 E CA 2.029 58.311 56.400 -0.196 0.000 0.812 56 E CB 0.225 29.798 29.700 -0.212 0.000 0.743 56 E HN 0.492 8.573 8.360 -0.464 0.000 0.453 57 K N -3.938 116.404 120.400 -0.095 0.000 2.507 57 K HA 0.242 4.524 4.320 -0.063 0.000 0.284 57 K C -0.104 176.464 176.600 -0.053 0.000 1.038 57 K CA -1.660 54.592 56.287 -0.059 0.000 0.903 57 K CB 2.259 34.738 32.500 -0.034 0.000 1.531 57 K HN -0.685 7.486 8.250 -0.108 0.014 0.430 58 D N 0.551 120.923 120.400 -0.048 0.000 2.218 58 D HA -0.157 4.430 4.640 -0.088 0.000 0.204 58 D C 1.508 177.776 176.300 -0.053 0.000 0.976 58 D CA 3.002 56.968 54.000 -0.056 0.000 0.853 58 D CB -0.295 40.483 40.800 -0.036 0.000 0.939 58 D HN 0.511 8.856 8.370 -0.042 0.000 0.481 59 T N -0.639 113.908 114.554 -0.011 0.000 2.869 59 T HA -0.274 4.118 4.350 -0.056 -0.075 0.270 59 T C -0.669 173.963 174.700 -0.115 0.000 1.082 59 T CA 2.482 64.580 62.100 -0.004 0.000 1.123 59 T CB 0.205 69.147 68.868 0.125 0.000 0.856 59 T HN 0.218 8.420 8.240 -0.002 0.036 0.499 60 Y N -1.313 118.923 120.300 -0.107 0.000 2.359 60 Y HA 0.400 5.107 4.550 -0.143 -0.243 0.336 60 Y C -1.660 174.108 175.900 -0.220 0.000 1.098 60 Y CA -1.339 56.672 58.100 -0.148 0.000 1.272 60 Y CB 2.123 40.507 38.460 -0.127 0.000 1.112 60 Y HN -0.721 7.463 8.280 0.075 0.141 0.481 61 K N 1.839 122.105 120.400 -0.223 0.000 2.098 61 K HA 0.388 4.522 4.320 -0.310 0.000 0.258 61 K C -1.842 174.489 176.600 -0.448 0.000 0.973 61 K CA -1.449 54.591 56.287 -0.411 0.000 0.898 61 K CB 3.320 35.401 32.500 -0.699 0.000 1.057 61 K HN -0.111 7.875 8.250 -0.250 0.114 0.447 62 L N 1.183 122.186 121.223 -0.366 0.000 2.325 62 L HA 0.436 4.880 4.340 -0.027 -0.120 0.281 62 L C -1.206 175.637 176.870 -0.046 0.000 1.004 62 L CA -0.892 53.915 54.840 -0.056 0.000 0.823 62 L CB 1.986 44.205 42.059 0.267 0.000 1.236 62 L HN 0.334 8.363 8.230 -0.335 0.000 0.415 63 F N 4.492 124.560 119.950 0.197 0.000 2.525 63 F HA 0.326 4.947 4.527 0.156 0.000 0.346 63 F C 0.453 176.309 175.800 0.093 0.000 1.072 63 F CA -1.202 56.883 58.000 0.141 0.000 1.033 63 F CB 1.740 40.784 39.000 0.072 0.000 1.324 63 F HN 0.340 8.854 8.300 0.358 0.000 0.491 64 K N 0.069 120.636 120.400 0.278 0.000 2.007 64 K HA -0.246 4.058 4.320 -0.027 0.000 0.206 64 K C 0.759 177.398 176.600 0.066 0.000 1.047 64 K CA 2.687 59.028 56.287 0.090 0.000 0.937 64 K CB -0.073 32.478 32.500 0.085 0.000 0.718 64 K HN 0.282 8.769 8.250 0.395 0.000 0.438 65 N N -2.764 115.999 118.700 0.106 0.000 2.585 65 N HA -0.176 4.590 4.740 0.043 0.000 0.188 65 N C 0.260 175.866 175.510 0.161 0.000 1.102 65 N CA 0.666 53.770 53.050 0.090 0.000 0.920 65 N CB 0.131 38.657 38.487 0.065 0.000 0.963 65 N HN -0.233 8.225 8.380 0.131 0.000 0.447 66 G N -2.552 106.385 108.800 0.228 0.000 2.159 66 G HA2 -0.310 3.904 3.960 0.301 0.000 0.227 66 G HA3 -0.310 3.829 3.960 0.298 0.000 0.227 66 G C -0.740 174.447 174.900 0.478 0.000 0.986 66 G CA -0.032 45.261 45.100 0.321 0.000 0.651 66 G HN -0.120 8.225 8.290 0.251 0.095 0.523 67 T N 3.386 118.185 114.554 0.408 0.000 2.899 67 T HA 0.304 5.055 4.350 0.432 -0.141 0.295 67 T C -1.827 173.090 174.700 0.362 0.000 1.033 67 T CA 2.362 64.679 62.100 0.362 0.000 1.084 67 T CB 1.489 70.408 68.868 0.084 0.000 0.979 67 T HN -0.579 7.988 8.240 0.335 -0.126 0.532 68 L N 4.229 125.347 121.223 -0.175 0.000 2.298 68 L HA 0.731 5.110 4.340 -0.296 -0.217 0.284 68 L C -1.768 174.895 176.870 -0.344 0.000 1.013 68 L CA -1.486 52.972 54.840 -0.636 0.000 0.824 68 L CB 2.716 43.453 42.059 -2.203 0.000 1.221 68 L HN 0.565 8.568 8.230 -0.184 0.117 0.418 69 K N 5.682 126.088 120.400 0.011 0.000 2.090 69 K HA 0.186 4.475 4.320 -0.051 0.000 0.249 69 K C -0.901 175.533 176.600 -0.277 0.000 0.995 69 K CA -1.279 55.023 56.287 0.024 0.000 0.914 69 K CB 2.178 34.928 32.500 0.417 0.000 1.057 69 K HN -0.162 8.093 8.250 0.007 0.000 0.462 70 I N -0.201 120.205 120.570 -0.273 0.000 2.586 70 I HA 0.247 4.250 4.170 -0.454 -0.105 0.288 70 I C -2.323 173.680 176.117 -0.191 0.000 1.147 70 I CA -0.736 60.333 61.300 -0.384 0.000 1.047 70 I CB 3.699 41.350 38.000 -0.583 0.000 1.244 70 I HN 0.909 9.017 8.210 -0.170 0.000 0.429 71 K N 6.849 127.176 120.400 -0.121 0.000 2.110 71 K HA 0.184 4.641 4.320 -0.017 -0.147 0.263 71 K C -1.133 175.516 176.600 0.081 0.000 0.975 71 K CA -0.889 55.389 56.287 -0.014 0.000 0.895 71 K CB 2.232 34.736 32.500 0.007 0.000 1.060 71 K HN 0.021 8.069 8.250 -0.157 0.108 0.448 72 H N 0.028 119.073 119.070 -0.041 0.000 3.750 72 H HA -0.311 4.319 4.556 -0.012 -0.082 0.291 72 H C -1.474 173.844 175.328 -0.017 0.000 0.758 72 H CA 1.301 57.337 56.048 -0.019 0.000 0.856 72 H CB -0.257 29.500 29.762 -0.008 0.000 1.390 72 H HN 0.292 8.620 8.280 0.080 0.000 0.319 73 L N 5.065 126.156 121.223 -0.219 0.000 2.502 73 L HA 0.320 4.628 4.340 -0.053 0.000 0.249 73 L C -1.437 175.351 176.870 -0.137 0.000 1.446 73 L CA -0.731 54.037 54.840 -0.119 0.000 0.887 73 L CB -0.425 41.592 42.059 -0.070 0.000 1.126 73 L HN 0.067 8.162 8.230 -0.344 -0.072 0.509 74 K N 1.060 121.359 120.400 -0.168 0.000 2.520 74 K HA 0.243 4.515 4.320 -0.079 0.000 0.256 74 K C 0.385 176.980 176.600 -0.008 0.000 1.033 74 K CA -1.083 55.149 56.287 -0.093 0.000 1.007 74 K CB 0.781 33.217 32.500 -0.107 0.000 1.330 74 K HN -0.577 7.540 8.250 -0.221 0.000 0.507 75 T N -0.355 114.207 114.554 0.012 0.000 2.822 75 T HA -0.267 4.108 4.350 0.042 0.000 0.270 75 T C 1.347 176.076 174.700 0.047 0.000 1.064 75 T CA 4.238 66.359 62.100 0.035 0.000 1.131 75 T CB -0.641 68.247 68.868 0.034 0.000 0.858 75 T HN 0.283 8.524 8.240 0.002 0.000 0.483 76 D N -0.835 119.597 120.400 0.053 0.000 2.137 76 D HA -0.105 4.571 4.640 0.060 0.000 0.202 76 D C 0.608 176.964 176.300 0.094 0.000 0.970 76 D CA 2.146 56.188 54.000 0.071 0.000 0.837 76 D CB -0.269 40.581 40.800 0.083 0.000 0.981 76 D HN 0.028 8.384 8.370 0.041 0.039 0.475 77 D N -1.759 118.702 120.400 0.102 0.000 2.319 77 D HA -0.012 4.733 4.640 0.176 0.000 0.230 77 D C -1.215 175.174 176.300 0.148 0.000 1.094 77 D CA 0.979 55.061 54.000 0.138 0.000 0.856 77 D CB -0.077 40.797 40.800 0.123 0.000 0.915 77 D HN -0.627 7.686 8.370 0.070 0.099 0.517 78 Q N -1.013 118.859 119.800 0.121 0.000 2.322 78 Q HA -0.058 4.380 4.340 0.164 0.000 0.256 78 Q C -2.217 173.885 176.000 0.171 0.000 0.960 78 Q CA 0.204 56.090 55.803 0.138 0.000 0.934 78 Q CB 0.669 29.453 28.738 0.077 0.000 1.200 78 Q HN -0.778 7.357 8.270 0.090 0.188 0.435 79 D N 4.870 125.461 120.400 0.318 0.000 2.798 79 D HA 0.149 4.845 4.640 0.092 0.000 0.308 79 D C -1.907 174.576 176.300 0.305 0.000 1.187 79 D CA -1.361 52.748 54.000 0.181 0.000 1.033 79 D CB 4.231 44.975 40.800 -0.094 0.000 1.445 79 D HN -0.389 8.280 8.370 0.499 0.000 0.550 80 I N -2.492 118.094 120.570 0.027 0.000 2.493 80 I HA 0.023 4.476 4.170 0.472 0.000 0.298 80 I C -1.334 174.799 176.117 0.027 0.000 0.998 80 I CA -0.540 60.874 61.300 0.190 0.000 1.137 80 I CB 1.250 39.313 38.000 0.106 0.000 1.310 80 I HN -0.078 8.059 8.210 -0.122 0.000 0.445 81 Y N 3.013 123.457 120.300 0.240 0.000 2.638 81 Y HA 0.749 5.626 4.550 0.274 -0.163 0.339 81 Y C -1.208 174.927 175.900 0.391 0.000 1.084 81 Y CA -2.196 56.099 58.100 0.325 0.000 1.068 81 Y CB 4.753 43.438 38.460 0.374 0.000 1.294 81 Y HN 0.433 8.978 8.280 0.621 0.108 0.480 82 K N -1.078 119.626 120.400 0.507 0.000 2.568 82 K HA 0.350 5.151 4.320 0.684 -0.070 0.273 82 K C -3.016 173.511 176.600 -0.121 0.000 0.951 82 K CA -0.456 56.028 56.287 0.329 0.000 0.854 82 K CB 4.965 37.600 32.500 0.225 0.000 1.424 82 K HN 0.265 8.841 8.250 0.542 0.000 0.427 83 V N 4.114 123.786 119.914 -0.404 0.000 2.487 83 V HA 0.598 4.324 4.120 -0.937 -0.168 0.298 83 V C -2.614 173.303 176.094 -0.294 0.000 1.028 83 V CA -2.752 59.009 62.300 -0.898 0.000 0.860 83 V CB 3.934 34.616 31.823 -1.901 0.000 0.991 83 V HN 0.502 8.765 8.190 0.121 0.000 0.427 84 S N 8.633 124.254 115.700 -0.131 0.000 2.733 84 S HA 0.482 5.114 4.470 0.031 -0.144 0.307 84 S C -0.845 173.968 174.600 0.355 0.000 1.127 84 S CA -1.381 56.916 58.200 0.160 0.000 1.097 84 S CB 1.076 64.515 63.200 0.399 0.000 1.003 84 S HN 0.157 8.243 8.310 -0.198 0.105 0.477 85 I N 4.711 125.435 120.570 0.256 0.000 2.390 85 I HA 0.252 4.722 4.170 0.355 -0.087 0.283 85 I C -1.971 174.389 176.117 0.404 0.000 1.016 85 I CA -0.937 60.559 61.300 0.327 0.000 1.151 85 I CB 0.720 38.841 38.000 0.203 0.000 1.293 85 I HN 0.028 8.284 8.210 0.076 0.000 0.458 86 Y N 6.493 126.830 120.300 0.061 0.000 2.403 86 Y HA 0.503 5.182 4.550 0.056 -0.097 0.323 86 Y C 0.590 176.526 175.900 0.060 0.000 1.226 86 Y CA -3.193 54.940 58.100 0.056 0.000 1.235 86 Y CB 1.511 39.994 38.460 0.038 0.000 1.248 86 Y HN 0.428 9.117 8.280 0.554 -0.077 0.489 87 D N 0.023 120.548 120.400 0.207 0.000 2.453 87 D HA 0.251 5.027 4.640 0.112 -0.069 0.282 87 D C 1.844 178.212 176.300 0.114 0.000 1.222 87 D CA -0.928 53.149 54.000 0.128 0.000 1.079 87 D CB 0.783 41.636 40.800 0.088 0.000 1.128 87 D HN -0.306 8.169 8.370 0.176 0.000 0.568 88 T N -1.835 112.763 114.554 0.072 0.000 2.904 88 T HA -0.202 4.183 4.350 0.058 0.000 0.267 88 T C 1.354 176.089 174.700 0.059 0.000 1.059 88 T CA 2.777 64.911 62.100 0.057 0.000 1.137 88 T CB -0.186 68.704 68.868 0.036 0.000 0.879 88 T HN 0.015 8.290 8.240 0.059 0.000 0.467 89 K N -0.746 119.690 120.400 0.059 0.000 2.442 89 K HA -0.153 4.192 4.320 0.042 0.000 0.198 89 K C 0.634 177.278 176.600 0.074 0.000 1.042 89 K CA 0.318 56.637 56.287 0.053 0.000 0.958 89 K CB -0.192 32.333 32.500 0.041 0.000 0.766 89 K HN 0.035 8.372 8.250 0.058 -0.052 0.474 90 G N -2.114 106.756 108.800 0.117 0.000 2.143 90 G HA2 -0.446 3.658 3.960 0.240 0.000 0.249 90 G HA3 -0.446 3.595 3.960 0.135 0.000 0.249 90 G C -0.362 174.664 174.900 0.211 0.000 0.981 90 G CA 0.178 45.388 45.100 0.183 0.000 0.665 90 G HN -0.490 7.684 8.290 0.121 0.189 0.528 91 K N 0.514 120.976 120.400 0.104 0.000 2.126 91 K HA 0.041 4.340 4.320 -0.035 0.000 0.257 91 K C -0.500 175.948 176.600 -0.254 0.000 1.007 91 K CA -1.310 54.959 56.287 -0.031 0.000 0.928 91 K CB 1.005 33.488 32.500 -0.029 0.000 1.013 91 K HN -0.523 7.915 8.250 0.094 -0.132 0.473 92 N N 2.497 120.903 118.700 -0.489 0.000 2.895 92 N HA -0.083 3.859 4.740 -1.329 0.000 0.277 92 N C 0.038 175.341 175.510 -0.345 0.000 1.185 92 N CA -0.224 52.365 53.050 -0.769 0.000 1.106 92 N CB -1.962 36.112 38.487 -0.688 0.000 1.422 92 N HN 0.386 8.576 8.380 -0.316 0.000 0.521 93 V N -1.834 117.962 119.914 -0.196 0.000 2.867 93 V HA -0.193 3.888 4.120 -0.064 0.000 0.260 93 V C -0.428 175.604 176.094 -0.104 0.000 1.099 93 V CA 1.904 64.167 62.300 -0.062 0.000 1.122 93 V CB 0.501 32.373 31.823 0.081 0.000 0.708 93 V HN -0.361 7.691 8.190 -0.188 0.025 0.490 94 L N -2.893 118.230 121.223 -0.166 0.000 2.591 94 L HA 0.300 4.507 4.340 -0.221 0.000 0.257 94 L C -2.634 174.121 176.870 -0.192 0.000 0.935 94 L CA 0.446 55.146 54.840 -0.234 0.000 0.873 94 L CB 3.001 44.786 42.059 -0.455 0.000 1.397 94 L HN -0.860 7.229 8.230 -0.171 0.039 0.414 95 E N 2.739 122.836 120.200 -0.171 0.000 2.356 95 E HA 0.820 5.295 4.350 -0.098 -0.183 0.275 95 E C -1.991 174.551 176.600 -0.096 0.000 0.904 95 E CA -2.083 54.246 56.400 -0.118 0.000 0.757 95 E CB 3.381 33.009 29.700 -0.119 0.000 1.232 95 E HN 0.029 8.277 8.360 -0.185 0.000 0.442 96 K N 1.858 122.237 120.400 -0.036 0.000 2.597 96 K HA 0.284 4.521 4.320 -0.138 0.000 0.282 96 K C -2.405 174.213 176.600 0.030 0.000 0.975 96 K CA -0.679 55.559 56.287 -0.082 0.000 0.867 96 K CB 4.912 37.302 32.500 -0.183 0.000 1.465 96 K HN 0.278 8.527 8.250 -0.001 0.000 0.417 97 I N 0.004 120.477 120.570 -0.163 0.000 2.474 97 I HA 0.232 4.598 4.170 0.327 0.000 0.294 97 I C -1.671 174.367 176.117 -0.132 0.000 1.005 97 I CA -0.675 60.648 61.300 0.038 0.000 1.113 97 I CB 1.858 39.872 38.000 0.022 0.000 1.289 97 I HN 0.409 8.433 8.210 -0.311 0.000 0.436 98 F N 3.720 123.750 119.950 0.132 0.000 2.631 98 F HA 0.398 4.980 4.527 0.092 0.000 0.328 98 F C -1.263 174.644 175.800 0.177 0.000 1.067 98 F CA -2.035 56.063 58.000 0.163 0.000 0.969 98 F CB 3.898 43.073 39.000 0.291 0.000 1.332 98 F HN 0.863 9.464 8.300 0.666 0.098 0.490 99 D N 1.079 121.648 120.400 0.282 0.000 2.354 99 D HA 0.210 5.038 4.640 0.313 0.000 0.230 99 D C -2.249 174.071 176.300 0.034 0.000 1.361 99 D CA 0.164 54.267 54.000 0.171 0.000 0.992 99 D CB 3.626 44.450 40.800 0.039 0.000 1.409 99 D HN 0.255 8.778 8.370 0.254 0.000 0.573 100 L N 4.911 126.196 121.223 0.103 0.000 2.416 100 L HA -0.039 4.223 4.340 -0.130 0.000 0.272 100 L C -1.621 175.200 176.870 -0.082 0.000 1.161 100 L CA 0.180 55.000 54.840 -0.033 0.000 0.845 100 L CB 0.810 42.867 42.059 -0.002 0.000 1.119 100 L HN 0.105 8.555 8.230 0.368 0.000 0.464 101 K N 4.632 124.903 120.400 -0.216 0.000 2.395 101 K HA 0.230 4.462 4.320 -0.147 0.000 0.245 101 K C -2.126 174.477 176.600 0.006 0.000 1.017 101 K CA -1.753 54.379 56.287 -0.258 0.000 0.852 101 K CB 3.584 35.521 32.500 -0.938 0.000 1.311 101 K HN -0.147 7.966 8.250 -0.229 0.000 0.452 102 I N -2.427 118.224 120.570 0.134 0.000 2.569 102 I HA 0.155 4.470 4.170 0.242 0.000 0.296 102 I C -1.321 175.034 176.117 0.396 0.000 1.028 102 I CA -2.042 59.400 61.300 0.236 0.000 1.082 102 I CB 1.215 39.288 38.000 0.122 0.000 1.264 102 I HN 0.014 8.272 8.210 0.080 0.000 0.429 103 Q N 7.123 127.102 119.800 0.298 0.000 2.378 103 Q HA 0.254 4.712 4.340 0.197 0.000 0.276 103 Q C -1.758 174.271 176.000 0.048 0.000 1.083 103 Q CA -1.289 54.604 55.803 0.151 0.000 0.856 103 Q CB 2.736 31.459 28.738 -0.024 0.000 1.383 103 Q HN 0.330 8.727 8.270 0.211 0.000 0.458 104 E N 1.313 121.503 120.200 -0.018 0.000 3.117 104 E HA 0.274 4.622 4.350 -0.004 0.000 0.262 104 E C -1.088 175.484 176.600 -0.047 0.000 1.202 104 E CA -0.302 56.089 56.400 -0.016 0.000 0.853 104 E CB -0.024 29.679 29.700 0.006 0.000 1.426 104 E HN 0.238 8.547 8.360 -0.085 0.000 0.387 105 R N 0.000 120.468 120.500 -0.054 0.000 2.786 105 R HA 0.000 4.300 4.340 -0.067 0.000 0.208 105 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 105 R CB 0.000 30.251 30.300 -0.082 0.000 0.687 105 R HN 0.000 8.244 8.270 -0.043 0.000 0.535