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 2kn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMDTDAEEE LKEAFKVFDK DQNGYISASE LRHVMINLGE KLTDEEVEQM DATA SEQUENCE IKEADLDGDG QVNYEEFVKM MMTVRGGGGG NGWSRLRRKF SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.885 3.960 -0.125 0.000 0.244 1 G C 0.000 174.466 174.900 -0.724 0.000 0.946 1 G CA 0.000 44.926 45.100 -0.289 0.000 0.502 2 H N -1.696 117.378 119.070 0.007 0.000 2.740 2 H HA -0.329 4.231 4.556 0.007 0.000 0.306 2 H C -0.057 175.275 175.328 0.007 0.000 1.096 2 H CA 0.611 56.663 56.048 0.006 0.000 1.155 2 H CB -1.772 27.993 29.762 0.004 0.000 1.367 2 H HN 0.055 8.339 8.280 0.008 0.000 0.387 3 M N -1.357 118.113 119.600 -0.216 0.000 2.175 3 M HA -0.289 4.111 4.480 -0.133 0.000 0.264 3 M C 0.730 177.026 176.300 -0.006 0.000 1.063 3 M CA 1.990 57.216 55.300 -0.123 0.000 1.119 3 M CB -0.007 32.519 32.600 -0.122 0.000 1.377 3 M HN -0.118 7.976 8.290 -0.235 0.055 0.415 4 D N -4.191 116.214 120.400 0.007 0.000 3.455 4 D HA -0.329 4.329 4.640 0.029 0.000 0.216 4 D C 0.640 176.954 176.300 0.023 0.000 1.510 4 D CA 1.142 55.159 54.000 0.028 0.000 1.128 4 D CB -0.982 39.844 40.800 0.044 0.000 0.680 4 D HN -0.574 7.792 8.370 -0.007 0.000 0.828 5 T N -5.651 108.921 114.554 0.031 0.000 10.376 5 T HA -0.405 3.967 4.350 0.037 0.000 0.366 5 T C 0.480 175.206 174.700 0.043 0.000 1.790 5 T CA 2.025 64.145 62.100 0.034 0.000 2.837 5 T CB -1.331 67.553 68.868 0.026 0.000 2.485 5 T HN -0.173 8.087 8.240 0.032 0.000 0.947 6 D N 1.550 121.974 120.400 0.041 0.000 2.322 6 D HA -0.181 4.489 4.640 0.050 0.000 0.210 6 D C 1.794 178.136 176.300 0.070 0.000 0.983 6 D CA 2.319 56.349 54.000 0.051 0.000 0.902 6 D CB -0.607 40.220 40.800 0.045 0.000 0.905 6 D HN 0.559 8.796 8.370 0.032 0.152 0.483 7 A N -1.075 121.784 122.820 0.065 0.000 1.903 7 A HA -0.149 4.226 4.320 0.092 0.000 0.213 7 A C 1.787 179.431 177.584 0.100 0.000 1.185 7 A CA 2.705 54.787 52.037 0.076 0.000 0.628 7 A CB -0.220 18.806 19.000 0.044 0.000 0.830 7 A HN 0.149 8.249 8.150 0.052 0.080 0.446 8 E N 0.120 120.371 120.200 0.085 0.000 2.049 8 E HA -0.459 3.964 4.350 0.122 0.000 0.198 8 E C 2.751 179.427 176.600 0.127 0.000 1.007 8 E CA 3.537 59.999 56.400 0.104 0.000 0.809 8 E CB -0.299 29.445 29.700 0.074 0.000 0.749 8 E HN 0.028 8.333 8.360 0.066 0.094 0.450 9 E N -2.893 117.368 120.200 0.102 0.000 2.077 9 E HA -0.306 4.104 4.350 0.100 0.000 0.193 9 E C 2.294 178.979 176.600 0.142 0.000 0.989 9 E CA 2.798 59.261 56.400 0.105 0.000 0.800 9 E CB -0.665 29.081 29.700 0.076 0.000 0.746 9 E HN -0.603 7.807 8.360 0.084 0.000 0.452 10 E N 0.551 120.841 120.200 0.150 0.000 2.031 10 E HA -0.251 4.205 4.350 0.176 0.000 0.193 10 E C 2.466 179.234 176.600 0.280 0.000 0.994 10 E CA 2.850 59.365 56.400 0.192 0.000 0.800 10 E CB -0.188 29.620 29.700 0.179 0.000 0.752 10 E HN -0.714 7.722 8.360 0.126 0.000 0.447 11 L N -1.192 120.208 121.223 0.296 0.000 2.046 11 L HA -0.380 4.307 4.340 0.578 0.000 0.208 11 L C 2.278 179.440 176.870 0.487 0.000 1.077 11 L CA 2.882 57.990 54.840 0.446 0.000 0.747 11 L CB -0.315 41.947 42.059 0.338 0.000 0.896 11 L HN 0.618 8.863 8.230 0.227 0.121 0.432 12 K N -0.521 120.093 120.400 0.357 0.000 2.001 12 K HA -0.403 4.141 4.320 0.373 0.000 0.208 12 K C 2.284 179.053 176.600 0.281 0.000 1.048 12 K CA 3.577 60.047 56.287 0.304 0.000 0.932 12 K CB -0.202 32.395 32.500 0.162 0.000 0.715 12 K HN 0.172 8.486 8.250 0.283 0.106 0.437 13 E N -1.379 118.954 120.200 0.222 0.000 2.038 13 E HA -0.335 4.100 4.350 0.141 0.000 0.195 13 E C 2.424 179.150 176.600 0.209 0.000 1.000 13 E CA 2.848 59.353 56.400 0.176 0.000 0.803 13 E CB -0.340 29.442 29.700 0.136 0.000 0.750 13 E HN 0.151 8.518 8.360 0.207 0.118 0.448 14 A N -0.707 122.286 122.820 0.289 0.000 1.883 14 A HA -0.248 4.227 4.320 0.258 0.000 0.217 14 A C 1.971 179.780 177.584 0.375 0.000 1.186 14 A CA 2.993 55.247 52.037 0.361 0.000 0.624 14 A CB -0.803 18.526 19.000 0.548 0.000 0.822 14 A HN 0.166 8.500 8.150 0.308 0.000 0.444 15 F N -0.398 119.639 119.950 0.145 0.000 2.126 15 F HA -0.462 3.905 4.527 -0.268 0.000 0.299 15 F C 1.407 177.248 175.800 0.069 0.000 1.096 15 F CA 3.570 61.541 58.000 -0.049 0.000 1.255 15 F CB 0.252 39.243 39.000 -0.014 0.000 0.997 15 F HN 0.064 8.533 8.300 0.465 0.110 0.479 16 K N -1.776 118.725 120.400 0.168 0.000 2.147 16 K HA -0.379 3.950 4.320 0.015 0.000 0.205 16 K C 1.600 178.181 176.600 -0.033 0.000 1.049 16 K CA 3.253 59.571 56.287 0.051 0.000 0.936 16 K CB -0.120 32.442 32.500 0.103 0.000 0.722 16 K HN -0.281 8.071 8.250 0.302 0.080 0.446 17 V N -1.760 118.153 119.914 -0.003 0.000 2.379 17 V HA -0.309 3.784 4.120 -0.046 0.000 0.245 17 V C 1.480 177.508 176.094 -0.111 0.000 1.044 17 V CA 3.029 65.294 62.300 -0.059 0.000 1.036 17 V CB -0.098 31.677 31.823 -0.080 0.000 0.664 17 V HN -0.620 7.483 8.190 0.064 0.125 0.453 18 F N -2.161 117.699 119.950 -0.150 0.000 2.102 18 F HA -0.320 4.173 4.527 -0.056 0.000 0.298 18 F C 0.985 176.672 175.800 -0.189 0.000 1.105 18 F CA 3.409 61.306 58.000 -0.172 0.000 1.239 18 F CB 0.481 39.296 39.000 -0.309 0.000 0.991 18 F HN -0.235 8.033 8.300 0.074 0.076 0.474 19 D N -3.007 117.283 120.400 -0.184 0.000 2.551 19 D HA 0.038 4.953 4.640 -0.093 -0.331 0.223 19 D C 1.214 177.465 176.300 -0.081 0.000 1.144 19 D CA -1.439 52.452 54.000 -0.182 0.000 1.025 19 D CB -1.395 39.179 40.800 -0.376 0.000 1.085 19 D HN -0.380 7.785 8.370 -0.342 0.000 0.506 20 K N 4.424 124.805 120.400 -0.032 0.000 2.063 20 K HA -0.274 4.013 4.320 -0.054 0.000 0.208 20 K C 1.175 177.748 176.600 -0.044 0.000 1.048 20 K CA 2.511 58.766 56.287 -0.054 0.000 0.928 20 K CB -0.214 32.215 32.500 -0.118 0.000 0.713 20 K HN -0.231 8.006 8.250 0.013 0.021 0.442 21 D N -4.257 116.127 120.400 -0.026 0.000 2.264 21 D HA -0.072 4.557 4.640 -0.018 0.000 0.208 21 D C -0.403 175.901 176.300 0.006 0.000 0.966 21 D CA 1.159 55.154 54.000 -0.008 0.000 0.864 21 D CB -0.069 40.738 40.800 0.012 0.000 0.933 21 D HN -0.301 8.425 8.370 -0.019 -0.367 0.499 22 Q N -3.705 116.096 119.800 0.001 0.000 2.487 22 Q HA -0.333 4.057 4.340 0.006 -0.046 0.279 22 Q C -0.899 175.139 176.000 0.064 0.000 1.228 22 Q CA 0.967 56.782 55.803 0.020 0.000 0.873 22 Q CB -2.012 26.735 28.738 0.015 0.000 1.260 22 Q HN -0.148 8.038 8.270 -0.020 0.072 0.471 23 N N -2.182 116.575 118.700 0.095 0.000 2.236 23 N HA 0.043 4.857 4.740 0.124 0.000 0.196 23 N C 0.820 176.505 175.510 0.292 0.000 1.114 23 N CA -0.147 52.997 53.050 0.157 0.000 0.859 23 N CB 1.001 39.571 38.487 0.138 0.000 0.982 23 N HN -0.553 8.173 8.380 0.076 -0.301 0.493 24 G N -0.795 108.157 108.800 0.255 0.000 2.143 24 G HA2 -0.434 3.755 3.960 0.410 0.000 0.248 24 G HA3 -0.434 3.695 3.960 0.281 0.000 0.248 24 G C -2.029 172.995 174.900 0.206 0.000 0.991 24 G CA 0.600 45.887 45.100 0.311 0.000 0.689 24 G HN 0.579 9.158 8.290 0.162 -0.192 0.522 25 Y N -2.086 118.321 120.300 0.177 0.000 2.332 25 Y HA 0.338 5.187 4.550 0.242 -0.154 0.325 25 Y C -0.829 175.123 175.900 0.086 0.000 1.054 25 Y CA -1.052 57.146 58.100 0.163 0.000 1.119 25 Y CB 2.463 40.993 38.460 0.116 0.000 1.168 25 Y HN -0.686 7.918 8.280 0.311 -0.138 0.439 26 I N 5.078 125.749 120.570 0.169 0.000 2.441 26 I HA 0.211 4.662 4.170 0.059 -0.246 0.287 26 I C -0.368 175.843 176.117 0.157 0.000 1.049 26 I CA -0.030 61.331 61.300 0.102 0.000 1.381 26 I CB 1.438 39.465 38.000 0.045 0.000 1.409 26 I HN 0.403 8.720 8.210 0.178 0.000 0.523 27 S N 5.748 121.527 115.700 0.131 0.000 2.566 27 S HA 0.475 5.022 4.470 0.129 0.000 0.298 27 S C 0.132 174.792 174.600 0.099 0.000 1.083 27 S CA -1.590 56.682 58.200 0.119 0.000 0.978 27 S CB 3.348 66.609 63.200 0.102 0.000 1.073 27 S HN -0.428 8.136 8.310 0.119 -0.183 0.491 28 A N 3.588 126.456 122.820 0.079 0.000 1.971 28 A HA -0.426 3.919 4.320 0.042 0.000 0.222 28 A C 1.189 178.812 177.584 0.065 0.000 1.182 28 A CA 3.804 55.875 52.037 0.056 0.000 0.649 28 A CB -0.583 18.442 19.000 0.041 0.000 0.818 28 A HN 1.074 9.272 8.150 0.081 0.000 0.458 29 S N -1.489 114.255 115.700 0.073 0.000 2.353 29 S HA -0.463 4.048 4.470 0.069 0.000 0.222 29 S C 2.224 176.905 174.600 0.135 0.000 1.035 29 S CA 3.341 61.590 58.200 0.081 0.000 1.025 29 S CB -0.686 62.551 63.200 0.062 0.000 0.902 29 S HN -0.038 8.292 8.310 0.070 0.021 0.440 30 E N 3.245 123.541 120.200 0.161 0.000 2.072 30 E HA -0.235 4.371 4.350 0.426 0.000 0.191 30 E C 2.695 179.450 176.600 0.258 0.000 0.985 30 E CA 2.404 58.978 56.400 0.290 0.000 0.801 30 E CB -0.089 29.742 29.700 0.218 0.000 0.750 30 E HN -0.451 7.910 8.360 0.126 0.075 0.452 31 L N -0.215 121.113 121.223 0.175 0.000 2.017 31 L HA -0.350 4.165 4.340 0.293 0.000 0.208 31 L C 1.454 178.350 176.870 0.043 0.000 1.073 31 L CA 3.459 58.384 54.840 0.142 0.000 0.745 31 L CB -0.021 42.066 42.059 0.046 0.000 0.894 31 L HN 0.154 8.473 8.230 0.148 0.000 0.432 32 R N -1.388 119.136 120.500 0.039 0.000 2.081 32 R HA -0.440 3.895 4.340 -0.009 0.000 0.235 32 R C 1.843 178.147 176.300 0.006 0.000 1.131 32 R CA 3.615 59.725 56.100 0.016 0.000 0.960 32 R CB -0.326 29.994 30.300 0.033 0.000 0.856 32 R HN 0.537 8.730 8.270 0.063 0.115 0.436 33 H N -0.523 118.556 119.070 0.015 0.000 2.353 33 H HA -0.207 4.344 4.556 -0.007 0.000 0.300 33 H C 2.049 177.364 175.328 -0.021 0.000 1.090 33 H CA 3.552 59.596 56.048 -0.006 0.000 1.327 33 H CB 0.020 29.774 29.762 -0.013 0.000 1.383 33 H HN -0.213 8.165 8.280 0.163 0.000 0.508 34 V N 1.078 120.385 119.914 -1.011 0.000 2.358 34 V HA -0.525 2.970 4.120 -1.042 0.000 0.246 34 V C 2.306 178.220 176.094 -0.300 0.000 1.047 34 V CA 3.760 65.559 62.300 -0.835 0.000 1.035 34 V CB 0.069 31.480 31.823 -0.687 0.000 0.658 34 V HN -0.156 7.595 8.190 -0.721 0.007 0.452 35 M N -1.189 118.323 119.600 -0.146 0.000 2.117 35 M HA -0.364 4.108 4.480 -0.013 0.000 0.262 35 M C 2.486 178.759 176.300 -0.046 0.000 1.065 35 M CA 2.486 57.756 55.300 -0.050 0.000 1.114 35 M CB -0.831 31.752 32.600 -0.029 0.000 1.361 35 M HN -0.421 7.713 8.290 -0.137 0.073 0.408 36 I N -0.106 120.434 120.570 -0.049 0.000 2.252 36 I HA -0.312 4.073 4.170 -0.012 -0.221 0.245 36 I C 3.128 179.233 176.117 -0.019 0.000 1.102 36 I CA 2.779 64.068 61.300 -0.018 0.000 1.385 36 I CB -1.198 36.807 38.000 0.007 0.000 1.064 36 I HN 0.373 8.545 8.210 -0.064 0.000 0.414 37 N N 0.839 119.516 118.700 -0.037 0.000 2.289 37 N HA -0.229 4.511 4.740 0.000 0.000 0.184 37 N C 1.698 177.185 175.510 -0.038 0.000 1.016 37 N CA 2.660 55.694 53.050 -0.026 0.000 0.872 37 N CB -0.261 38.210 38.487 -0.027 0.000 0.973 37 N HN -0.272 8.065 8.380 -0.071 0.000 0.433 38 L N -3.797 117.398 121.223 -0.047 0.000 2.599 38 L HA -0.003 4.316 4.340 -0.034 0.000 0.230 38 L C -0.092 176.772 176.870 -0.010 0.000 1.141 38 L CA 0.257 55.082 54.840 -0.026 0.000 0.877 38 L CB -0.428 41.631 42.059 0.001 0.000 1.009 38 L HN -0.612 7.432 8.230 -0.062 0.149 0.447 39 G N -2.529 106.265 108.800 -0.010 0.000 2.147 39 G HA2 -0.401 3.556 3.960 -0.004 0.000 0.244 39 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.244 39 G C -0.737 174.163 174.900 0.000 0.000 1.005 39 G CA 0.118 45.215 45.100 -0.004 0.000 0.713 39 G HN -0.186 7.873 8.290 -0.015 0.222 0.515 40 E N 0.307 120.506 120.200 -0.001 0.000 2.187 40 E HA 0.182 4.533 4.350 0.003 0.000 0.268 40 E C -1.168 175.429 176.600 -0.005 0.000 0.896 40 E CA -1.447 54.953 56.400 0.001 0.000 0.766 40 E CB 2.715 32.419 29.700 0.007 0.000 1.142 40 E HN -0.346 7.982 8.360 -0.006 0.029 0.408 41 K N 4.359 124.756 120.400 -0.004 0.000 2.354 41 K HA 0.142 4.459 4.320 -0.005 0.000 0.257 41 K C -1.080 175.515 176.600 -0.010 0.000 1.062 41 K CA -0.509 55.775 56.287 -0.005 0.000 0.971 41 K CB -0.077 32.422 32.500 -0.003 0.000 1.305 41 K HN 0.285 8.533 8.250 -0.002 0.000 0.449 42 L N 5.418 126.632 121.223 -0.015 0.000 2.334 42 L HA 0.314 4.642 4.340 -0.021 0.000 0.273 42 L C -0.406 176.452 176.870 -0.019 0.000 1.013 42 L CA -1.111 53.715 54.840 -0.022 0.000 0.816 42 L CB 1.864 43.901 42.059 -0.037 0.000 1.278 42 L HN 0.033 8.255 8.230 -0.014 0.000 0.431 43 T N 0.920 115.462 114.554 -0.019 0.000 2.882 43 T HA 0.022 4.366 4.350 -0.009 0.000 0.287 43 T C 0.542 175.231 174.700 -0.017 0.000 1.014 43 T CA -0.291 61.801 62.100 -0.014 0.000 1.049 43 T CB 1.240 70.101 68.868 -0.011 0.000 1.001 43 T HN -0.041 8.186 8.240 -0.021 0.000 0.525 44 D N 2.387 122.781 120.400 -0.010 0.000 2.158 44 D HA -0.393 4.242 4.640 -0.009 0.000 0.197 44 D C 1.933 178.226 176.300 -0.012 0.000 0.995 44 D CA 3.462 57.457 54.000 -0.008 0.000 0.846 44 D CB 0.066 40.867 40.800 0.001 0.000 0.941 44 D HN 0.477 8.843 8.370 -0.005 0.000 0.456 45 E N -1.224 118.970 120.200 -0.011 0.000 2.070 45 E HA -0.395 3.952 4.350 -0.005 0.000 0.197 45 E C 2.353 178.939 176.600 -0.023 0.000 1.004 45 E CA 3.327 59.720 56.400 -0.011 0.000 0.805 45 E CB -0.260 29.435 29.700 -0.009 0.000 0.744 45 E HN 0.440 8.782 8.360 -0.009 0.013 0.451 46 E N -1.265 118.914 120.200 -0.036 0.000 2.077 46 E HA -0.310 4.006 4.350 -0.056 0.000 0.193 46 E C 2.769 179.313 176.600 -0.093 0.000 0.989 46 E CA 2.714 59.077 56.400 -0.062 0.000 0.800 46 E CB -0.095 29.566 29.700 -0.066 0.000 0.746 46 E HN -0.564 7.692 8.360 -0.030 0.085 0.452 47 V N 0.014 119.881 119.914 -0.078 0.000 2.307 47 V HA -0.464 3.564 4.120 -0.154 0.000 0.245 47 V C 1.973 178.033 176.094 -0.057 0.000 1.045 47 V CA 4.190 66.436 62.300 -0.090 0.000 1.024 47 V CB -0.405 31.388 31.823 -0.049 0.000 0.651 47 V HN -0.579 7.499 8.190 -0.055 0.079 0.449 48 E N -0.489 119.698 120.200 -0.021 0.000 2.077 48 E HA -0.431 3.932 4.350 0.022 0.000 0.193 48 E C 2.739 179.349 176.600 0.017 0.000 0.989 48 E CA 3.452 59.857 56.400 0.008 0.000 0.800 48 E CB -0.357 29.350 29.700 0.012 0.000 0.746 48 E HN 0.493 8.726 8.360 -0.021 0.114 0.452 49 Q N -2.106 117.694 119.800 -0.001 0.000 2.135 49 Q HA -0.304 4.057 4.340 0.034 0.000 0.204 49 Q C 2.412 178.438 176.000 0.044 0.000 0.981 49 Q CA 2.817 58.630 55.803 0.016 0.000 0.856 49 Q CB -0.393 28.343 28.738 -0.004 0.000 0.902 49 Q HN 0.201 8.354 8.270 -0.017 0.107 0.425 50 M N -1.101 118.477 119.600 -0.037 0.000 2.117 50 M HA -0.315 4.176 4.480 0.019 0.000 0.262 50 M C 2.747 179.224 176.300 0.295 0.000 1.065 50 M CA 3.233 58.495 55.300 -0.062 0.000 1.114 50 M CB -0.304 31.945 32.600 -0.585 0.000 1.361 50 M HN -0.441 7.692 8.290 -0.092 0.101 0.408 51 I N 0.583 121.251 120.570 0.164 0.000 2.252 51 I HA -0.620 3.738 4.170 0.312 0.000 0.245 51 I C 1.746 177.974 176.117 0.185 0.000 1.102 51 I CA 4.420 65.847 61.300 0.212 0.000 1.385 51 I CB -0.581 37.497 38.000 0.130 0.000 1.064 51 I HN 0.021 8.179 8.210 0.061 0.088 0.414 52 K N -0.409 120.072 120.400 0.134 0.000 2.057 52 K HA -0.377 3.994 4.320 0.085 0.000 0.207 52 K C 1.934 178.599 176.600 0.108 0.000 1.049 52 K CA 3.599 59.946 56.287 0.100 0.000 0.931 52 K CB -0.297 32.246 32.500 0.072 0.000 0.714 52 K HN -0.063 8.254 8.250 0.112 0.000 0.440 53 E N -2.684 117.612 120.200 0.159 0.000 2.051 53 E HA -0.242 4.155 4.350 0.078 0.000 0.192 53 E C 1.473 178.110 176.600 0.063 0.000 0.991 53 E CA 1.990 58.472 56.400 0.136 0.000 0.799 53 E CB -0.047 29.798 29.700 0.242 0.000 0.748 53 E HN -0.560 7.916 8.360 0.193 0.000 0.449 54 A N -2.835 120.059 122.820 0.123 0.000 1.898 54 A HA -0.140 4.036 4.320 -0.239 0.000 0.214 54 A C 0.008 177.587 177.584 -0.009 0.000 1.183 54 A CA 0.867 52.865 52.037 -0.065 0.000 0.622 54 A CB 0.868 19.842 19.000 -0.044 0.000 0.824 54 A HN -0.461 7.892 8.150 0.338 0.000 0.444 55 D N -1.364 119.082 120.400 0.076 0.000 2.382 55 D HA -0.180 4.879 4.640 0.059 -0.383 0.259 55 D C 0.410 176.733 176.300 0.037 0.000 1.224 55 D CA 0.663 54.703 54.000 0.067 0.000 0.894 55 D CB -0.001 40.858 40.800 0.098 0.000 1.127 55 D HN 0.128 8.448 8.370 0.134 0.131 0.487 56 L N 4.190 125.425 121.223 0.020 0.000 2.616 56 L HA 0.118 4.462 4.340 0.007 0.000 0.229 56 L C 0.579 177.462 176.870 0.021 0.000 1.110 56 L CA 0.173 55.018 54.840 0.009 0.000 0.884 56 L CB 0.282 42.334 42.059 -0.012 0.000 1.115 56 L HN -0.348 8.147 8.230 0.019 -0.254 0.481 57 D N -3.643 116.780 120.400 0.037 0.000 2.433 57 D HA 0.063 4.722 4.640 0.031 0.000 0.211 57 D C 0.875 177.204 176.300 0.047 0.000 1.114 57 D CA -0.790 53.235 54.000 0.042 0.000 0.837 57 D CB -0.438 40.394 40.800 0.053 0.000 0.984 57 D HN 0.052 8.733 8.370 0.047 -0.283 0.505 58 G N 0.442 109.273 108.800 0.053 0.000 2.386 58 G HA2 -0.333 3.750 3.960 0.062 0.000 0.295 58 G HA3 -0.333 3.653 3.960 0.044 0.000 0.295 58 G C 0.194 175.129 174.900 0.057 0.000 0.979 58 G CA 1.318 46.450 45.100 0.054 0.000 1.193 58 G HN -0.287 8.143 8.290 0.053 -0.108 0.508 59 D N -0.267 120.178 120.400 0.076 0.000 2.340 59 D HA -0.084 4.587 4.640 0.053 0.000 0.217 59 D C 1.598 177.945 176.300 0.077 0.000 1.081 59 D CA -1.332 52.712 54.000 0.074 0.000 0.842 59 D CB 0.177 41.035 40.800 0.097 0.000 0.934 59 D HN -0.105 8.933 8.370 0.091 -0.614 0.511 60 G N 0.636 109.486 108.800 0.083 0.000 2.189 60 G HA2 -0.509 3.497 3.960 0.077 0.000 0.267 60 G HA3 -0.509 3.490 3.960 0.064 0.000 0.267 60 G C -1.564 173.405 174.900 0.114 0.000 0.975 60 G CA 0.701 45.850 45.100 0.082 0.000 0.644 60 G HN -0.161 8.234 8.290 0.081 -0.057 0.537 61 Q N -2.204 117.691 119.800 0.159 0.000 2.389 61 Q HA 0.468 5.057 4.340 0.208 -0.124 0.277 61 Q C -1.117 175.044 176.000 0.269 0.000 1.082 61 Q CA -1.572 54.375 55.803 0.240 0.000 0.810 61 Q CB 4.742 33.674 28.738 0.325 0.000 1.374 61 Q HN -0.595 7.948 8.270 0.153 -0.181 0.422 62 V N 3.575 123.640 119.914 0.251 0.000 2.370 62 V HA 0.411 4.832 4.120 0.164 -0.203 0.279 62 V C -0.742 175.415 176.094 0.106 0.000 1.029 62 V CA -1.660 60.756 62.300 0.193 0.000 0.870 62 V CB 1.087 33.053 31.823 0.238 0.000 0.984 62 V HN 0.701 9.040 8.190 0.249 0.000 0.451 63 N N 6.054 124.742 118.700 -0.021 0.000 2.445 63 N HA 0.189 4.567 4.740 -0.603 0.000 0.264 63 N C 0.452 175.918 175.510 -0.074 0.000 1.227 63 N CA -1.525 51.374 53.050 -0.252 0.000 0.963 63 N CB 1.373 39.716 38.487 -0.240 0.000 1.188 63 N HN -0.363 8.226 8.380 0.032 -0.190 0.491 64 Y N 1.927 122.045 120.300 -0.303 0.000 2.165 64 Y HA -0.510 3.532 4.550 -0.847 0.000 0.286 64 Y C 0.996 176.731 175.900 -0.276 0.000 1.155 64 Y CA 5.301 63.058 58.100 -0.572 0.000 1.164 64 Y CB 0.195 38.175 38.460 -0.798 0.000 0.978 64 Y HN 0.447 8.641 8.280 -0.144 0.000 0.513 65 E N -2.205 117.847 120.200 -0.247 0.000 2.085 65 E HA -0.469 3.674 4.350 -0.345 0.000 0.194 65 E C 2.513 178.945 176.600 -0.281 0.000 0.994 65 E CA 3.177 59.421 56.400 -0.261 0.000 0.801 65 E CB -1.232 28.404 29.700 -0.107 0.000 0.743 65 E HN 0.116 8.435 8.360 -0.093 -0.014 0.453 66 E N -0.923 119.162 120.200 -0.192 0.000 2.153 66 E HA -0.288 3.939 4.350 -0.204 0.000 0.194 66 E C 2.491 178.926 176.600 -0.275 0.000 0.988 66 E CA 2.670 58.957 56.400 -0.188 0.000 0.811 66 E CB -0.149 29.497 29.700 -0.091 0.000 0.746 66 E HN 0.650 9.409 8.360 -0.143 -0.485 0.466 67 F N 1.252 120.967 119.950 -0.392 0.000 2.128 67 F HA -0.284 3.964 4.527 -0.464 0.000 0.295 67 F C 1.241 176.750 175.800 -0.485 0.000 1.100 67 F CA 3.459 61.210 58.000 -0.414 0.000 1.260 67 F CB 0.400 39.264 39.000 -0.225 0.000 1.009 67 F HN -0.404 7.701 8.300 -0.111 0.128 0.476 68 V N 0.033 119.590 119.914 -0.596 0.000 2.261 68 V HA -0.699 3.082 4.120 -0.564 0.000 0.246 68 V C 1.570 177.373 176.094 -0.485 0.000 1.047 68 V CA 5.167 67.118 62.300 -0.583 0.000 1.015 68 V CB -0.143 31.323 31.823 -0.594 0.000 0.642 68 V HN 0.234 8.049 8.190 -0.625 0.000 0.446 69 K N -1.523 118.632 120.400 -0.409 0.000 2.063 69 K HA -0.294 3.863 4.320 -0.271 0.000 0.208 69 K C 2.162 178.526 176.600 -0.393 0.000 1.048 69 K CA 2.959 59.050 56.287 -0.328 0.000 0.928 69 K CB -0.517 31.828 32.500 -0.258 0.000 0.713 69 K HN -0.282 7.727 8.250 -0.402 0.000 0.442 70 M N -0.643 118.641 119.600 -0.527 0.000 2.159 70 M HA -0.219 3.947 4.480 -0.524 0.000 0.263 70 M C 2.308 178.220 176.300 -0.646 0.000 1.063 70 M CA 2.553 57.459 55.300 -0.656 0.000 1.110 70 M CB -0.645 31.358 32.600 -0.995 0.000 1.374 70 M HN -0.432 7.535 8.290 -0.538 0.000 0.411 71 M N -1.031 118.127 119.600 -0.737 0.000 2.254 71 M HA -0.281 3.871 4.480 -0.545 0.000 0.265 71 M C 2.823 178.907 176.300 -0.359 0.000 1.066 71 M CA 2.259 57.196 55.300 -0.605 0.000 1.123 71 M CB -0.801 31.329 32.600 -0.783 0.000 1.388 71 M HN 0.103 7.791 8.290 -0.847 0.093 0.425 72 M N -1.046 118.359 119.600 -0.325 0.000 2.175 72 M HA -0.343 4.035 4.480 -0.171 0.000 0.264 72 M C 2.091 178.284 176.300 -0.179 0.000 1.063 72 M CA 3.821 58.995 55.300 -0.211 0.000 1.119 72 M CB 0.015 32.502 32.600 -0.190 0.000 1.377 72 M HN 0.242 8.190 8.290 -0.388 0.108 0.415 73 T N 1.362 115.789 114.554 -0.211 0.000 2.668 73 T HA -0.259 4.012 4.350 -0.132 0.000 0.258 73 T C 1.744 176.357 174.700 -0.145 0.000 1.051 73 T CA 3.949 65.948 62.100 -0.167 0.000 1.155 73 T CB -0.055 68.701 68.868 -0.186 0.000 0.864 73 T HN -0.295 7.784 8.240 -0.269 0.000 0.413 74 V N -0.437 119.370 119.914 -0.178 0.000 2.613 74 V HA -0.418 3.583 4.120 -0.089 0.065 0.259 74 V C 0.394 176.436 176.094 -0.088 0.000 1.099 74 V CA 3.394 65.621 62.300 -0.122 0.000 1.115 74 V CB -0.641 31.102 31.823 -0.134 0.000 0.686 74 V HN -0.316 7.726 8.190 -0.247 0.000 0.481 75 R N 0.141 120.580 120.500 -0.102 0.000 2.870 75 R HA -0.100 4.212 4.340 -0.046 0.000 0.254 75 R C 0.107 176.375 176.300 -0.053 0.000 1.392 75 R CA 0.054 56.114 56.100 -0.066 0.000 1.322 75 R CB -1.317 28.942 30.300 -0.070 0.000 1.205 75 R HN -0.829 7.193 8.270 -0.136 0.166 0.597 76 G N 5.625 114.402 108.800 -0.040 0.000 2.345 76 G HA2 -0.289 3.658 3.960 -0.022 0.000 0.218 76 G HA3 -0.289 3.652 3.960 -0.032 0.000 0.218 76 G C -0.153 174.724 174.900 -0.038 0.000 1.058 76 G CA 0.251 45.331 45.100 -0.032 0.000 0.632 76 G HN -0.275 7.994 8.290 -0.035 0.000 0.508 77 G N 2.309 111.076 108.800 -0.054 0.000 2.408 77 G HA2 -0.037 3.894 3.960 -0.047 0.000 0.213 77 G HA3 -0.037 3.893 3.960 -0.071 -0.013 0.213 77 G C -0.453 174.417 174.900 -0.051 0.000 1.177 77 G CA -0.082 44.984 45.100 -0.057 0.000 0.802 77 G HN 0.308 8.396 8.290 -0.065 0.163 0.533 78 G N 0.677 109.443 108.800 -0.057 0.000 2.712 78 G HA2 -0.194 3.747 3.960 -0.032 0.000 0.686 78 G HA3 -0.194 3.749 3.960 -0.028 0.000 0.686 78 G C -1.481 173.389 174.900 -0.050 0.000 1.181 78 G CA -0.568 44.508 45.100 -0.040 0.000 0.762 78 G HN -0.439 7.658 8.290 -0.070 0.152 0.641 79 G N 1.500 110.288 108.800 -0.021 0.000 3.214 79 G HA2 0.357 4.291 3.960 -0.044 0.000 0.188 79 G HA3 0.357 4.301 3.960 -0.027 0.000 0.188 79 G C -1.408 173.528 174.900 0.059 0.000 1.126 79 G CA -0.999 44.094 45.100 -0.010 0.000 0.796 79 G HN -0.503 7.787 8.290 0.001 0.000 0.631 80 G N -1.161 107.732 108.800 0.155 0.000 2.486 80 G HA2 0.023 4.037 3.960 0.090 0.000 0.272 80 G HA3 0.023 4.111 3.960 0.213 0.000 0.272 80 G C 0.410 175.371 174.900 0.102 0.000 1.426 80 G CA -1.013 44.176 45.100 0.149 0.000 1.058 80 G HN 0.132 8.563 8.290 0.234 0.000 0.531 81 N N -0.813 117.921 118.700 0.055 0.000 2.402 81 N HA -0.112 4.642 4.740 0.023 0.000 0.174 81 N C 1.720 177.217 175.510 -0.022 0.000 1.027 81 N CA 1.586 54.646 53.050 0.016 0.000 0.891 81 N CB -0.804 37.683 38.487 0.001 0.000 1.016 81 N HN 0.327 8.737 8.380 0.051 0.000 0.439 82 G N 0.719 109.469 108.800 -0.084 0.000 2.394 82 G HA2 -0.236 3.627 3.960 -0.163 0.000 0.214 82 G HA3 -0.236 3.512 3.960 -0.354 0.000 0.214 82 G C 0.837 175.589 174.900 -0.247 0.000 1.176 82 G CA 1.086 46.052 45.100 -0.224 0.000 0.786 82 G HN 0.272 8.527 8.290 -0.060 0.000 0.533 83 W N -0.220 121.038 121.300 -0.070 0.000 2.358 83 W HA -0.223 4.359 4.660 -0.131 0.000 0.303 83 W C 2.266 178.712 176.519 -0.122 0.000 1.208 83 W CA 2.659 59.935 57.345 -0.114 0.000 1.274 83 W CB -0.195 29.189 29.460 -0.127 0.000 1.138 83 W HN -0.088 8.034 8.180 -0.096 0.000 0.515 84 S N -1.749 114.029 115.700 0.131 0.000 2.382 84 S HA -0.332 4.164 4.470 0.043 0.000 0.228 84 S C 2.172 176.782 174.600 0.017 0.000 1.027 84 S CA 3.702 61.933 58.200 0.052 0.000 0.991 84 S CB -0.677 62.548 63.200 0.042 0.000 0.823 84 S HN -0.521 7.881 8.310 0.154 0.000 0.469 85 R N 0.731 121.230 120.500 -0.002 0.000 2.081 85 R HA -0.232 4.116 4.340 0.013 0.000 0.235 85 R C 2.353 178.651 176.300 -0.003 0.000 1.131 85 R CA 2.474 58.572 56.100 -0.005 0.000 0.960 85 R CB -0.428 29.857 30.300 -0.025 0.000 0.856 85 R HN -0.652 7.505 8.270 -0.009 0.109 0.436 86 L N 0.388 121.573 121.223 -0.063 0.000 2.072 86 L HA -0.231 4.104 4.340 -0.009 0.000 0.205 86 L C 1.765 178.434 176.870 -0.335 0.000 1.079 86 L CA 2.676 57.424 54.840 -0.154 0.000 0.752 86 L CB -0.036 41.886 42.059 -0.228 0.000 0.906 86 L HN -0.061 8.041 8.230 -0.077 0.081 0.436 87 R N -3.604 116.764 120.500 -0.220 0.000 2.235 87 R HA -0.291 3.850 4.340 -0.331 0.000 0.213 87 R C 2.092 178.402 176.300 0.016 0.000 1.059 87 R CA 1.820 57.821 56.100 -0.165 0.000 0.997 87 R CB -0.436 29.812 30.300 -0.087 0.000 0.884 87 R HN 0.089 8.290 8.270 -0.116 0.000 0.462 88 R N -0.978 119.547 120.500 0.042 0.000 2.090 88 R HA -0.093 4.446 4.340 0.076 -0.153 0.219 88 R C 1.687 178.072 176.300 0.141 0.000 1.100 88 R CA 2.513 58.662 56.100 0.081 0.000 0.991 88 R CB 0.189 30.520 30.300 0.052 0.000 0.893 88 R HN -0.305 7.801 8.270 0.011 0.171 0.443 89 K N -2.178 118.334 120.400 0.187 0.000 2.504 89 K HA -0.175 4.235 4.320 0.150 0.000 0.195 89 K C 1.156 177.968 176.600 0.353 0.000 1.036 89 K CA 1.913 58.338 56.287 0.230 0.000 0.984 89 K CB -0.503 32.131 32.500 0.223 0.000 0.788 89 K HN -0.423 7.918 8.250 0.152 0.000 0.488 90 F N -1.769 118.217 119.950 0.060 0.000 2.150 90 F HA -0.050 4.517 4.527 0.067 0.000 0.273 90 F C 1.627 177.458 175.800 0.052 0.000 1.223 90 F CA 1.770 59.810 58.000 0.067 0.000 1.090 90 F CB 0.054 39.110 39.000 0.093 0.000 1.013 90 F HN -0.688 7.834 8.300 0.489 0.071 0.515 91 S N -0.698 115.174 115.700 0.288 0.000 2.326 91 S HA 0.004 4.540 4.470 0.109 0.000 0.211 91 S C 0.554 175.219 174.600 0.109 0.000 1.031 91 S CA 1.491 59.781 58.200 0.150 0.000 0.985 91 S CB 0.792 64.074 63.200 0.136 0.000 0.961 91 S HN 0.413 8.956 8.310 0.388 0.000 0.436 92 S N 0.000 115.762 115.700 0.103 0.000 2.498 92 S HA 0.000 4.514 4.470 0.073 0.000 0.327 92 S CA 0.000 58.243 58.200 0.073 0.000 1.107 92 S CB 0.000 63.231 63.200 0.052 0.000 0.593 92 S HN 0.000 8.378 8.310 0.114 0.000 0.517