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 1xyd_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSELEKAMVA LIDVFHQYSG REGDKHKLKK SELKELINNE LSHFLEEIKE DATA SEQUENCE QEVVDKVMET LDEDGDGECD FQEFMAFVSM VTTACHEFFE HE 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 4.473 4.480 -0.011 0.000 0.227 0 M C 0.000 176.291 176.300 -0.015 0.000 1.140 0 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 S N 4.285 119.976 115.700 -0.015 0.000 3.940 1 S HA 0.221 4.679 4.470 -0.019 0.000 0.210 1 S C 0.848 175.436 174.600 -0.021 0.000 1.419 1 S CA -0.999 57.191 58.200 -0.018 0.000 0.912 1 S CB -1.118 62.072 63.200 -0.016 0.000 1.489 1 S HN 0.642 8.944 8.310 -0.013 0.000 0.469 2 E N 5.108 125.293 120.200 -0.024 0.000 2.187 2 E HA -0.402 3.932 4.350 -0.026 0.000 0.199 2 E C 1.016 177.596 176.600 -0.032 0.000 1.004 2 E CA 2.922 59.305 56.400 -0.029 0.000 0.813 2 E CB -0.352 29.327 29.700 -0.035 0.000 0.736 2 E HN -0.188 8.117 8.360 -0.023 0.041 0.468 3 L N -2.690 118.514 121.223 -0.032 0.000 2.376 3 L HA -0.134 4.181 4.340 -0.041 0.000 0.219 3 L C 1.902 178.756 176.870 -0.026 0.000 1.133 3 L CA 1.844 56.663 54.840 -0.034 0.000 0.816 3 L CB -0.810 41.228 42.059 -0.035 0.000 0.933 3 L HN -0.254 7.931 8.230 -0.030 0.027 0.449 4 E N -0.860 119.327 120.200 -0.021 0.000 2.208 4 E HA -0.290 4.052 4.350 -0.014 0.000 0.193 4 E C 1.761 178.356 176.600 -0.010 0.000 0.988 4 E CA 2.945 59.336 56.400 -0.014 0.000 0.828 4 E CB -0.131 29.561 29.700 -0.012 0.000 0.763 4 E HN 0.747 8.895 8.360 -0.021 0.200 0.478 5 K N -1.243 119.149 120.400 -0.014 0.000 2.031 5 K HA -0.216 4.102 4.320 -0.003 0.000 0.205 5 K C 2.072 178.667 176.600 -0.008 0.000 1.049 5 K CA 2.303 58.584 56.287 -0.010 0.000 0.939 5 K CB -0.690 31.800 32.500 -0.017 0.000 0.717 5 K HN -0.627 7.474 8.250 -0.018 0.138 0.438 6 A N -0.244 122.564 122.820 -0.020 0.000 1.845 6 A HA -0.250 4.057 4.320 -0.021 0.000 0.215 6 A C 2.283 179.867 177.584 -0.001 0.000 1.195 6 A CA 3.026 55.050 52.037 -0.022 0.000 0.616 6 A CB -0.986 17.988 19.000 -0.044 0.000 0.832 6 A HN -0.625 7.509 8.150 -0.027 0.000 0.443 7 M N -2.223 117.373 119.600 -0.005 0.000 2.144 7 M HA -0.478 4.006 4.480 0.008 0.000 0.260 7 M C 2.380 178.701 176.300 0.035 0.000 1.067 7 M CA 4.045 59.350 55.300 0.008 0.000 1.095 7 M CB -0.126 32.471 32.600 -0.007 0.000 1.365 7 M HN -0.122 8.158 8.290 -0.016 0.000 0.406 8 V N -0.679 119.252 119.914 0.028 0.000 2.407 8 V HA -0.354 3.795 4.120 0.047 0.000 0.245 8 V C 1.491 177.622 176.094 0.062 0.000 1.041 8 V CA 3.419 65.744 62.300 0.041 0.000 1.040 8 V CB -0.594 31.244 31.823 0.025 0.000 0.671 8 V HN -0.600 7.588 8.190 0.014 0.010 0.455 9 A N -0.097 122.753 122.820 0.050 0.000 1.972 9 A HA -0.224 4.134 4.320 0.064 0.000 0.219 9 A C 2.278 179.925 177.584 0.105 0.000 1.169 9 A CA 3.165 55.239 52.037 0.062 0.000 0.635 9 A CB -0.554 18.465 19.000 0.031 0.000 0.810 9 A HN 0.430 8.412 8.150 0.031 0.188 0.446 10 L N -1.268 120.024 121.223 0.115 0.000 2.102 10 L HA -0.198 4.270 4.340 0.213 0.000 0.202 10 L C 1.805 178.863 176.870 0.312 0.000 1.076 10 L CA 3.106 58.066 54.840 0.200 0.000 0.761 10 L CB 0.008 42.157 42.059 0.149 0.000 0.921 10 L HN 0.458 8.620 8.230 0.081 0.116 0.444 11 I N -0.525 120.205 120.570 0.266 0.000 2.381 11 I HA -0.664 3.832 4.170 0.543 0.000 0.255 11 I C 2.205 178.486 176.117 0.273 0.000 1.140 11 I CA 4.064 65.557 61.300 0.323 0.000 1.404 11 I CB -0.582 37.521 38.000 0.172 0.000 1.075 11 I HN -0.392 7.927 8.210 0.181 0.000 0.433 12 D N -0.127 120.403 120.400 0.216 0.000 2.120 12 D HA -0.166 4.577 4.640 0.172 0.000 0.202 12 D C 1.913 178.357 176.300 0.240 0.000 0.972 12 D CA 3.209 57.322 54.000 0.188 0.000 0.837 12 D CB 0.206 41.090 40.800 0.139 0.000 0.989 12 D HN -0.681 7.767 8.370 0.191 0.037 0.469 13 V N -0.701 119.380 119.914 0.278 0.000 2.719 13 V HA -0.318 4.044 4.120 0.403 0.000 0.252 13 V C 1.612 177.966 176.094 0.433 0.000 1.065 13 V CA 3.400 65.910 62.300 0.351 0.000 1.086 13 V CB -0.215 31.764 31.823 0.260 0.000 0.700 13 V HN -0.862 7.416 8.190 0.250 0.062 0.467 14 F N 1.386 121.513 119.950 0.295 0.000 2.128 14 F HA -0.278 4.390 4.527 0.236 0.000 0.295 14 F C 0.973 176.922 175.800 0.247 0.000 1.100 14 F CA 3.179 61.348 58.000 0.281 0.000 1.260 14 F CB 0.227 39.421 39.000 0.323 0.000 1.009 14 F HN 1.018 9.459 8.300 0.500 0.159 0.476 15 H N 0.890 119.763 119.070 -0.328 0.000 2.395 15 H HA -0.132 3.960 4.556 -0.774 0.000 0.299 15 H C 2.070 177.284 175.328 -0.190 0.000 1.070 15 H CA 3.089 58.883 56.048 -0.424 0.000 1.356 15 H CB 0.873 30.531 29.762 -0.173 0.000 1.401 15 H HN -0.478 7.808 8.280 0.198 0.113 0.524 16 Q N -3.176 116.611 119.800 -0.022 0.000 2.119 16 Q HA -0.308 3.926 4.340 -0.178 0.000 0.201 16 Q C 1.920 177.796 176.000 -0.206 0.000 0.972 16 Q CA 2.551 58.296 55.803 -0.097 0.000 0.847 16 Q CB 0.097 28.853 28.738 0.030 0.000 0.903 16 Q HN -0.313 8.033 8.270 0.127 0.000 0.433 17 Y N -2.773 117.446 120.300 -0.134 0.000 2.239 17 Y HA -0.114 4.372 4.550 -0.107 0.000 0.293 17 Y C 2.989 178.752 175.900 -0.228 0.000 1.126 17 Y CA 2.719 60.738 58.100 -0.135 0.000 1.128 17 Y CB 0.780 39.199 38.460 -0.068 0.000 1.066 17 Y HN -0.647 7.787 8.280 0.276 0.011 0.516 18 S N 0.564 116.184 115.700 -0.135 0.000 2.402 18 S HA -0.260 4.267 4.470 -0.137 -0.139 0.233 18 S C 2.046 176.466 174.600 -0.299 0.000 1.030 18 S CA 3.384 61.450 58.200 -0.223 0.000 1.003 18 S CB -0.599 62.406 63.200 -0.325 0.000 0.813 18 S HN 0.294 8.456 8.310 -0.098 0.089 0.477 19 G N -0.622 107.909 108.800 -0.448 0.000 3.042 19 G HA2 0.094 3.840 3.960 -0.507 0.000 0.212 19 G HA3 0.094 3.610 3.960 -0.893 -0.092 0.212 19 G C -0.012 174.661 174.900 -0.379 0.000 1.166 19 G CA -0.633 44.131 45.100 -0.561 0.000 0.767 19 G HN -0.189 7.697 8.290 -0.454 0.133 0.546 20 R N 0.577 120.900 120.500 -0.295 0.000 2.091 20 R HA -0.221 3.968 4.340 -0.253 0.000 0.238 20 R C -0.113 176.075 176.300 -0.187 0.000 1.136 20 R CA 2.148 58.102 56.100 -0.244 0.000 0.959 20 R CB 0.536 30.689 30.300 -0.245 0.000 0.856 20 R HN 0.031 7.910 8.270 -0.272 0.228 0.437 21 E N -5.909 114.191 120.200 -0.167 0.000 2.445 21 E HA 0.176 4.449 4.350 -0.129 0.000 0.279 21 E C -1.620 174.908 176.600 -0.121 0.000 1.018 21 E CA -1.241 55.082 56.400 -0.128 0.000 0.816 21 E CB 3.112 32.756 29.700 -0.093 0.000 1.356 21 E HN -0.668 7.582 8.360 -0.174 0.006 0.462 22 G N -0.433 108.309 108.800 -0.095 0.000 2.627 22 G HA2 -0.314 3.611 3.960 -0.058 0.000 0.214 22 G HA3 -0.314 3.602 3.960 -0.073 0.000 0.214 22 G C -0.332 174.512 174.900 -0.092 0.000 1.331 22 G CA -0.664 44.389 45.100 -0.078 0.000 0.891 22 G HN -0.057 8.182 8.290 -0.086 0.000 0.539 23 D N 1.100 121.458 120.400 -0.070 0.000 2.120 23 D HA -0.183 4.423 4.640 -0.056 0.000 0.191 23 D C 0.341 176.540 176.300 -0.168 0.000 0.994 23 D CA 2.057 56.014 54.000 -0.072 0.000 0.838 23 D CB 0.105 40.897 40.800 -0.013 0.000 0.976 23 D HN 0.260 8.603 8.370 -0.044 0.000 0.447 24 K N -5.844 114.386 120.400 -0.283 0.000 2.191 24 K HA -0.000 4.032 4.320 -0.479 0.000 0.154 24 K C -2.534 173.453 176.600 -1.022 0.000 1.928 24 K CA 0.437 56.338 56.287 -0.643 0.000 1.002 24 K CB 1.263 33.346 32.500 -0.696 0.000 1.876 24 K HN 0.021 8.160 8.250 -0.184 0.000 0.477 25 H N -3.456 115.643 119.070 0.048 0.000 3.186 25 H HA 0.321 4.831 4.556 -0.076 0.000 0.219 25 H C -1.477 174.000 175.328 0.248 0.000 1.393 25 H CA -0.571 55.557 56.048 0.132 0.000 1.183 25 H CB -0.306 29.652 29.762 0.326 0.000 2.346 25 H HN -0.368 7.841 8.280 -0.117 0.000 0.535 26 K N 0.829 121.313 120.400 0.140 0.000 2.422 26 K HA 0.234 4.649 4.320 0.159 0.000 0.251 26 K C -2.227 174.384 176.600 0.019 0.000 0.933 26 K CA -1.933 54.417 56.287 0.104 0.000 0.798 26 K CB 3.150 35.674 32.500 0.041 0.000 1.238 26 K HN -0.581 7.669 8.250 0.001 0.000 0.428 27 L N 3.994 125.213 121.223 -0.005 0.000 2.276 27 L HA 0.246 4.524 4.340 -0.104 0.000 0.286 27 L C -1.405 175.439 176.870 -0.044 0.000 1.061 27 L CA -1.123 53.668 54.840 -0.081 0.000 0.807 27 L CB 0.789 42.741 42.059 -0.178 0.000 1.177 27 L HN 0.303 8.541 8.230 0.012 0.000 0.429 28 K N 5.117 125.494 120.400 -0.038 0.000 2.156 28 K HA 0.325 4.631 4.320 -0.024 0.000 0.250 28 K C 0.883 177.477 176.600 -0.011 0.000 0.955 28 K CA -1.210 55.063 56.287 -0.024 0.000 0.855 28 K CB 1.890 34.374 32.500 -0.027 0.000 1.101 28 K HN -0.410 7.969 8.250 -0.043 -0.154 0.434 29 K N 4.209 124.602 120.400 -0.012 0.000 2.059 29 K HA -0.407 3.903 4.320 -0.016 0.000 0.212 29 K C 1.747 178.355 176.600 0.013 0.000 1.050 29 K CA 4.088 60.370 56.287 -0.008 0.000 0.927 29 K CB -0.283 32.209 32.500 -0.014 0.000 0.714 29 K HN 0.698 8.938 8.250 -0.016 0.000 0.447 30 S N -3.548 112.160 115.700 0.012 0.000 2.484 30 S HA -0.289 4.197 4.470 0.027 0.000 0.250 30 S C 1.001 175.645 174.600 0.073 0.000 0.995 30 S CA 3.313 61.530 58.200 0.027 0.000 0.967 30 S CB -0.664 62.539 63.200 0.005 0.000 0.752 30 S HN 0.133 8.443 8.310 0.000 -0.000 0.517 31 E N 0.753 121.008 120.200 0.092 0.000 2.175 31 E HA -0.025 4.539 4.350 0.356 0.000 0.195 31 E C 1.825 178.528 176.600 0.172 0.000 0.934 31 E CA 1.940 58.473 56.400 0.222 0.000 0.870 31 E CB 0.133 29.945 29.700 0.186 0.000 0.838 31 E HN 0.086 8.231 8.360 0.050 0.245 0.474 32 L N 1.126 122.400 121.223 0.085 0.000 1.970 32 L HA -0.425 3.984 4.340 0.116 0.000 0.212 32 L C 1.600 178.502 176.870 0.052 0.000 1.071 32 L CA 3.995 58.866 54.840 0.051 0.000 0.751 32 L CB 0.050 42.076 42.059 -0.056 0.000 0.889 32 L HN -0.521 7.672 8.230 0.053 0.069 0.432 33 K N -1.984 118.440 120.400 0.040 0.000 2.097 33 K HA -0.463 3.880 4.320 0.038 0.000 0.206 33 K C 2.202 178.856 176.600 0.090 0.000 1.049 33 K CA 3.911 60.227 56.287 0.049 0.000 0.933 33 K CB -0.174 32.345 32.500 0.031 0.000 0.717 33 K HN -0.211 8.055 8.250 0.027 0.000 0.442 34 E N -0.963 119.313 120.200 0.127 0.000 2.152 34 E HA -0.207 4.226 4.350 0.138 0.000 0.192 34 E C 2.227 178.977 176.600 0.250 0.000 0.983 34 E CA 2.208 58.719 56.400 0.184 0.000 0.818 34 E CB -0.366 29.459 29.700 0.208 0.000 0.758 34 E HN -0.308 8.058 8.360 0.120 0.066 0.467 35 L N 0.070 121.409 121.223 0.193 0.000 2.179 35 L HA -0.113 4.175 4.340 -0.086 0.000 0.208 35 L C 1.776 178.694 176.870 0.080 0.000 1.096 35 L CA 2.842 57.663 54.840 -0.032 0.000 0.779 35 L CB 0.121 42.019 42.059 -0.269 0.000 0.922 35 L HN 0.593 8.695 8.230 0.180 0.235 0.443 36 I N -0.603 120.047 120.570 0.134 0.000 2.353 36 I HA -0.643 3.645 4.170 0.197 0.000 0.248 36 I C 0.986 177.178 176.117 0.125 0.000 1.119 36 I CA 4.582 65.978 61.300 0.160 0.000 1.417 36 I CB -0.235 37.859 38.000 0.157 0.000 1.078 36 I HN 0.316 8.498 8.210 0.127 0.104 0.421 37 N N -2.788 115.977 118.700 0.109 0.000 2.416 37 N HA -0.251 4.528 4.740 0.064 0.000 0.177 37 N C 1.254 176.826 175.510 0.104 0.000 1.036 37 N CA 2.415 55.517 53.050 0.086 0.000 0.901 37 N CB 0.680 39.210 38.487 0.071 0.000 0.976 37 N HN -0.378 8.070 8.380 0.113 0.000 0.444 38 N N -2.210 116.577 118.700 0.145 0.000 2.436 38 N HA -0.005 4.826 4.740 0.152 0.000 0.178 38 N C 0.833 176.457 175.510 0.190 0.000 1.026 38 N CA 1.936 55.093 53.050 0.178 0.000 0.880 38 N CB 0.648 39.288 38.487 0.255 0.000 1.061 38 N HN -0.254 8.095 8.380 0.153 0.123 0.434 39 E N 0.472 120.767 120.200 0.158 0.000 2.110 39 E HA 0.039 4.490 4.350 0.169 0.000 0.194 39 E C 1.768 178.489 176.600 0.202 0.000 0.944 39 E CA 0.986 57.476 56.400 0.149 0.000 0.899 39 E CB 0.912 30.641 29.700 0.048 0.000 0.907 39 E HN -0.024 8.284 8.360 0.126 0.128 0.473 40 L N 0.666 121.994 121.223 0.174 0.000 2.873 40 L HA 0.091 4.621 4.340 0.316 0.000 0.252 40 L C 0.245 177.238 176.870 0.205 0.000 1.266 40 L CA -0.028 54.944 54.840 0.221 0.000 1.111 40 L CB -2.308 39.841 42.059 0.151 0.000 1.440 40 L HN -0.299 8.011 8.230 0.133 0.000 0.427 41 S N -0.186 115.631 115.700 0.194 0.000 2.501 41 S HA -0.041 4.678 4.470 0.049 -0.220 0.220 41 S C 0.984 175.540 174.600 -0.075 0.000 0.997 41 S CA 1.514 59.749 58.200 0.060 0.000 0.919 41 S CB 0.865 64.079 63.200 0.023 0.000 0.778 41 S HN -0.073 8.259 8.310 0.254 0.130 0.523 42 H N 0.626 119.634 119.070 -0.104 0.000 2.497 42 H HA -0.063 4.329 4.556 -0.273 0.000 0.282 42 H C 1.015 176.002 175.328 -0.569 0.000 1.003 42 H CA 2.784 58.607 56.048 -0.376 0.000 1.307 42 H CB 0.896 30.319 29.762 -0.564 0.000 1.437 42 H HN -0.658 7.783 8.280 0.326 0.035 0.544 43 F N -3.985 116.020 119.950 0.091 0.000 2.514 43 F HA 0.094 4.619 4.527 -0.003 0.000 0.281 43 F C -0.382 175.410 175.800 -0.013 0.000 1.060 43 F CA 0.895 58.901 58.000 0.011 0.000 1.397 43 F CB 1.005 39.999 39.000 -0.011 0.000 1.129 43 F HN -0.451 7.978 8.300 0.216 0.000 0.620 44 L N -0.058 121.280 121.223 0.191 0.000 2.282 44 L HA 0.131 4.525 4.340 0.090 0.000 0.288 44 L C -1.304 175.607 176.870 0.068 0.000 1.033 44 L CA -1.423 53.485 54.840 0.114 0.000 0.807 44 L CB 2.162 44.304 42.059 0.139 0.000 1.209 44 L HN -0.528 7.737 8.230 0.241 0.110 0.423 45 E N 3.959 124.183 120.200 0.040 0.000 2.442 45 E HA -0.191 4.152 4.350 -0.012 0.000 0.262 45 E C -0.501 176.117 176.600 0.031 0.000 1.004 45 E CA 0.350 56.758 56.400 0.014 0.000 0.928 45 E CB 0.330 30.035 29.700 0.009 0.000 0.937 45 E HN 0.356 8.740 8.360 0.040 0.000 0.446 46 E N 1.633 121.841 120.200 0.012 0.000 2.081 46 E HA -0.047 4.331 4.350 0.046 0.000 0.270 46 E C -0.220 176.396 176.600 0.026 0.000 1.180 46 E CA -0.503 55.912 56.400 0.025 0.000 0.926 46 E CB -1.390 28.315 29.700 0.008 0.000 1.035 46 E HN 0.287 8.640 8.360 -0.010 0.000 0.418 47 I N -1.521 119.071 120.570 0.037 0.000 2.710 47 I HA -0.142 4.042 4.170 0.023 0.000 0.286 47 I C -0.347 175.783 176.117 0.021 0.000 1.181 47 I CA 1.037 62.353 61.300 0.028 0.000 1.430 47 I CB 0.286 38.304 38.000 0.030 0.000 1.367 47 I HN -0.180 8.062 8.210 0.052 0.000 0.577 48 K N 3.071 123.479 120.400 0.014 0.000 2.361 48 K HA 0.029 4.357 4.320 0.013 0.000 0.194 48 K C -0.343 176.263 176.600 0.009 0.000 1.032 48 K CA 0.068 56.361 56.287 0.011 0.000 1.048 48 K CB 0.289 32.792 32.500 0.007 0.000 0.842 48 K HN 0.354 8.611 8.250 0.013 0.000 0.526 49 E N -1.036 119.169 120.200 0.009 0.000 2.191 49 E HA 0.233 4.586 4.350 0.004 0.000 0.263 49 E C -0.180 176.422 176.600 0.003 0.000 0.881 49 E CA -1.162 55.241 56.400 0.005 0.000 0.757 49 E CB 1.599 31.301 29.700 0.004 0.000 1.147 49 E HN -0.262 8.058 8.360 0.010 0.047 0.414 50 Q N 4.441 124.241 119.800 0.000 0.000 2.449 50 Q HA -0.419 3.916 4.340 -0.007 0.000 0.214 50 Q C 1.611 177.604 176.000 -0.010 0.000 0.986 50 Q CA 2.766 58.565 55.803 -0.007 0.000 0.893 50 Q CB -0.704 28.029 28.738 -0.009 0.000 0.940 50 Q HN 0.698 8.969 8.270 0.001 0.000 0.477 51 E N -0.152 120.046 120.200 -0.005 0.000 2.113 51 E HA -0.520 3.826 4.350 -0.005 0.000 0.210 51 E C 1.970 178.567 176.600 -0.005 0.000 1.040 51 E CA 3.465 59.863 56.400 -0.004 0.000 0.847 51 E CB -0.406 29.294 29.700 0.001 0.000 0.755 51 E HN 0.258 8.529 8.360 -0.002 0.088 0.459 52 V N -1.699 118.214 119.914 -0.001 0.000 2.427 52 V HA -0.364 3.759 4.120 0.005 0.000 0.248 52 V C 1.952 178.032 176.094 -0.023 0.000 1.051 52 V CA 3.685 65.986 62.300 0.001 0.000 1.048 52 V CB -0.332 31.502 31.823 0.018 0.000 0.666 52 V HN -0.732 7.460 8.190 0.002 0.000 0.456 53 V N 0.747 120.638 119.914 -0.038 0.000 2.759 53 V HA -0.408 3.632 4.120 -0.134 0.000 0.256 53 V C 1.642 177.698 176.094 -0.064 0.000 1.080 53 V CA 3.906 66.157 62.300 -0.082 0.000 1.101 53 V CB -0.407 31.373 31.823 -0.071 0.000 0.698 53 V HN -0.587 7.486 8.190 -0.024 0.102 0.477 54 D N -0.333 120.046 120.400 -0.036 0.000 2.194 54 D HA -0.182 4.440 4.640 -0.031 0.000 0.204 54 D C 1.820 178.107 176.300 -0.022 0.000 0.964 54 D CA 2.756 56.740 54.000 -0.027 0.000 0.846 54 D CB 0.053 40.843 40.800 -0.016 0.000 0.962 54 D HN 0.344 8.502 8.370 -0.027 0.197 0.490 55 K N -0.202 120.188 120.400 -0.017 0.000 2.098 55 K HA -0.124 4.352 4.320 -0.004 -0.158 0.203 55 K C 2.229 178.823 176.600 -0.009 0.000 1.051 55 K CA 2.576 58.859 56.287 -0.007 0.000 0.957 55 K CB 0.429 32.931 32.500 0.004 0.000 0.738 55 K HN -0.387 7.745 8.250 -0.017 0.109 0.447 56 V N 1.223 121.123 119.914 -0.024 0.000 2.332 56 V HA -0.507 3.623 4.120 0.017 0.000 0.248 56 V C 1.344 177.412 176.094 -0.043 0.000 1.055 56 V CA 4.541 66.822 62.300 -0.031 0.000 1.038 56 V CB 0.159 31.912 31.823 -0.116 0.000 0.651 56 V HN 0.806 8.844 8.190 -0.031 0.133 0.450 57 M N -1.976 117.586 119.600 -0.063 0.000 2.213 57 M HA -0.400 4.051 4.480 -0.049 0.000 0.263 57 M C 2.437 178.727 176.300 -0.018 0.000 1.062 57 M CA 4.185 59.458 55.300 -0.045 0.000 1.105 57 M CB -0.078 32.495 32.600 -0.045 0.000 1.385 57 M HN -0.599 7.647 8.290 -0.074 0.000 0.417 58 E N -3.988 116.204 120.200 -0.012 0.000 2.204 58 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 58 E C 1.187 177.791 176.600 0.006 0.000 0.989 58 E CA 2.318 58.717 56.400 -0.002 0.000 0.824 58 E CB -0.350 29.349 29.700 -0.000 0.000 0.756 58 E HN -0.485 7.733 8.360 -0.016 0.132 0.477 59 T N -1.893 112.669 114.554 0.012 0.000 3.044 59 T HA -0.044 4.319 4.350 0.021 0.000 0.255 59 T C 0.214 174.931 174.700 0.030 0.000 1.073 59 T CA 2.319 64.434 62.100 0.024 0.000 1.125 59 T CB 0.809 69.700 68.868 0.038 0.000 0.908 59 T HN -0.425 7.672 8.240 0.008 0.148 0.480 60 L N -0.305 120.934 121.223 0.027 0.000 2.349 60 L HA 0.254 4.620 4.340 0.045 0.000 0.200 60 L C -0.194 176.688 176.870 0.019 0.000 1.064 60 L CA 1.032 55.894 54.840 0.036 0.000 0.821 60 L CB 0.702 42.791 42.059 0.050 0.000 1.027 60 L HN 0.090 8.130 8.230 0.014 0.199 0.476 61 D N -1.164 119.239 120.400 0.005 0.000 2.426 61 D HA -0.221 4.625 4.640 -0.002 -0.207 0.261 61 D C 1.051 177.351 176.300 0.000 0.000 1.245 61 D CA 1.335 55.334 54.000 -0.001 0.000 0.917 61 D CB 0.105 40.900 40.800 -0.009 0.000 1.123 61 D HN -0.103 8.123 8.370 -0.002 0.142 0.508 62 E N 7.203 127.402 120.200 -0.001 0.000 2.075 62 E HA -0.093 4.259 4.350 0.003 0.000 0.190 62 E C 1.036 177.634 176.600 -0.004 0.000 0.969 62 E CA 1.704 58.104 56.400 -0.000 0.000 0.815 62 E CB 0.387 30.088 29.700 0.001 0.000 0.776 62 E HN -0.250 8.365 8.360 -0.004 -0.258 0.457 63 D N -4.028 116.366 120.400 -0.010 0.000 2.363 63 D HA -0.058 4.579 4.640 -0.006 0.000 0.226 63 D C 0.651 176.946 176.300 -0.009 0.000 1.020 63 D CA -0.478 53.516 54.000 -0.010 0.000 0.892 63 D CB -1.034 39.756 40.800 -0.017 0.000 0.900 63 D HN -0.313 8.049 8.370 -0.015 0.000 0.531 64 G N -0.598 108.196 108.800 -0.009 0.000 2.295 64 G HA2 -0.360 3.684 3.960 -0.008 0.000 0.287 64 G HA3 -0.360 3.596 3.960 -0.006 0.000 0.287 64 G C 0.275 175.168 174.900 -0.011 0.000 1.055 64 G CA 1.210 46.306 45.100 -0.008 0.000 0.922 64 G HN -0.552 7.723 8.290 -0.008 0.010 0.503 65 D N -0.182 120.210 120.400 -0.015 0.000 2.350 65 D HA -0.128 4.504 4.640 -0.014 0.000 0.213 65 D C 1.764 178.054 176.300 -0.017 0.000 1.031 65 D CA -1.039 52.951 54.000 -0.016 0.000 0.861 65 D CB 0.183 40.969 40.800 -0.023 0.000 0.926 65 D HN -0.299 8.647 8.370 -0.016 -0.586 0.520 66 G N 1.330 110.121 108.800 -0.017 0.000 2.184 66 G HA2 -0.486 3.462 3.960 -0.019 0.000 0.264 66 G HA3 -0.486 3.464 3.960 -0.016 0.000 0.264 66 G C -1.277 173.611 174.900 -0.020 0.000 0.975 66 G CA 0.801 45.890 45.100 -0.018 0.000 0.642 66 G HN 0.729 9.643 8.290 -0.016 -0.633 0.536 67 E N -1.596 118.592 120.200 -0.020 0.000 2.393 67 E HA 0.303 4.641 4.350 -0.019 0.000 0.265 67 E C -1.549 175.043 176.600 -0.013 0.000 0.941 67 E CA -2.321 54.067 56.400 -0.020 0.000 0.801 67 E CB 3.933 33.618 29.700 -0.024 0.000 1.313 67 E HN -0.115 8.549 8.360 -0.021 -0.316 0.435 68 C N 1.525 120.826 119.300 0.003 0.000 2.521 68 C HA 0.171 4.817 4.460 0.024 -0.172 0.291 68 C C -0.652 174.354 174.990 0.027 0.000 1.074 68 C CA -0.709 58.337 59.018 0.047 0.000 1.495 68 C CB 1.648 29.481 27.740 0.154 0.000 1.862 68 C HN 0.059 8.288 8.230 -0.003 0.000 0.418 69 D N 5.438 125.782 120.400 -0.093 0.000 2.126 69 D HA -0.176 4.318 4.640 -0.242 0.000 0.240 69 D C 1.050 177.230 176.300 -0.201 0.000 1.316 69 D CA 0.181 53.994 54.000 -0.311 0.000 0.945 69 D CB 0.057 40.487 40.800 -0.617 0.000 1.301 69 D HN 0.610 9.252 8.370 -0.099 -0.332 0.537 70 F N -6.010 114.008 119.950 0.114 0.000 2.367 70 F HA -0.164 4.350 4.527 -0.021 0.000 0.298 70 F C 2.288 178.074 175.800 -0.023 0.000 1.094 70 F CA 1.988 59.955 58.000 -0.056 0.000 1.409 70 F CB -0.669 38.144 39.000 -0.313 0.000 1.064 70 F HN 0.240 7.337 8.300 -2.004 0.000 0.528 71 Q N 1.524 121.422 119.800 0.163 0.000 2.079 71 Q HA -0.231 4.235 4.340 0.210 0.000 0.200 71 Q C 2.210 178.251 176.000 0.068 0.000 0.974 71 Q CA 3.592 59.492 55.803 0.162 0.000 0.840 71 Q CB -0.312 28.500 28.738 0.123 0.000 0.898 71 Q HN 0.129 8.292 8.270 -0.281 -0.062 0.430 72 E N -1.348 118.877 120.200 0.041 0.000 2.216 72 E HA -0.187 4.187 4.350 0.040 0.000 0.192 72 E C 1.758 178.429 176.600 0.117 0.000 0.973 72 E CA 1.830 58.264 56.400 0.057 0.000 0.851 72 E CB -0.091 29.631 29.700 0.036 0.000 0.804 72 E HN 0.440 9.286 8.360 -0.011 -0.493 0.477 73 F N 3.015 122.980 119.950 0.025 0.000 2.120 73 F HA -0.399 4.203 4.527 0.124 0.000 0.300 73 F C 1.273 177.143 175.800 0.116 0.000 1.095 73 F CA 3.177 61.233 58.000 0.094 0.000 1.249 73 F CB 0.069 39.129 39.000 0.100 0.000 0.995 73 F HN -0.350 8.092 8.300 0.236 0.000 0.480 74 M N -2.352 117.159 119.600 -0.148 0.000 2.086 74 M HA -0.434 3.736 4.480 -0.518 0.000 0.261 74 M C 1.879 178.051 176.300 -0.212 0.000 1.067 74 M CA 2.555 57.684 55.300 -0.284 0.000 1.116 74 M CB -0.686 31.843 32.600 -0.119 0.000 1.348 74 M HN -0.625 7.716 8.290 0.083 -0.002 0.407 75 A N -2.191 120.579 122.820 -0.083 0.000 2.084 75 A HA -0.229 4.049 4.320 -0.069 0.000 0.221 75 A C 1.806 179.374 177.584 -0.026 0.000 1.161 75 A CA 2.560 54.570 52.037 -0.045 0.000 0.653 75 A CB -1.184 17.820 19.000 0.007 0.000 0.802 75 A HN -0.423 7.639 8.150 -0.035 0.067 0.457 76 F N -0.085 119.748 119.950 -0.195 0.000 2.098 76 F HA -0.335 4.133 4.527 -0.099 0.000 0.294 76 F C 1.230 176.911 175.800 -0.198 0.000 1.107 76 F CA 2.310 60.207 58.000 -0.171 0.000 1.234 76 F CB -0.042 38.855 39.000 -0.172 0.000 1.002 76 F HN -0.442 7.662 8.300 -0.008 0.191 0.472 77 V N -0.216 119.301 119.914 -0.661 0.000 2.469 77 V HA -0.656 2.900 4.120 -0.939 0.000 0.251 77 V C 1.896 177.723 176.094 -0.444 0.000 1.064 77 V CA 4.145 66.036 62.300 -0.682 0.000 1.066 77 V CB -0.410 31.119 31.823 -0.489 0.000 0.667 77 V HN -0.622 7.260 8.190 -0.514 0.000 0.461 78 S N -0.492 115.026 115.700 -0.303 0.000 2.402 78 S HA -0.307 4.047 4.470 -0.194 0.000 0.229 78 S C 1.547 176.049 174.600 -0.163 0.000 1.021 78 S CA 3.472 61.554 58.200 -0.196 0.000 0.974 78 S CB -0.688 62.433 63.200 -0.132 0.000 0.800 78 S HN -0.091 7.944 8.310 -0.284 0.105 0.484 79 M N 3.509 123.008 119.600 -0.168 0.000 2.349 79 M HA -0.118 4.335 4.480 -0.045 0.000 0.266 79 M C 1.896 178.112 176.300 -0.141 0.000 1.076 79 M CA 3.243 58.490 55.300 -0.090 0.000 1.126 79 M CB 0.076 32.685 32.600 0.016 0.000 1.392 79 M HN -0.446 7.587 8.290 -0.201 0.137 0.440 80 V N -0.338 119.389 119.914 -0.312 0.000 2.599 80 V HA -0.387 3.628 4.120 -0.176 0.000 0.245 80 V C 1.477 177.448 176.094 -0.205 0.000 1.046 80 V CA 3.838 65.962 62.300 -0.293 0.000 1.065 80 V CB 0.074 31.583 31.823 -0.523 0.000 0.703 80 V HN -0.172 7.597 8.190 -0.445 0.154 0.464 81 T N 0.845 115.262 114.554 -0.228 0.000 2.904 81 T HA -0.145 4.092 4.350 -0.188 0.000 0.267 81 T C 1.356 176.020 174.700 -0.061 0.000 1.059 81 T CA 4.421 66.418 62.100 -0.171 0.000 1.137 81 T CB 0.071 68.818 68.868 -0.200 0.000 0.879 81 T HN 0.615 8.477 8.240 -0.281 0.209 0.467 82 T N 0.190 114.717 114.554 -0.045 0.000 2.821 82 T HA -0.367 4.041 4.350 0.097 0.000 0.267 82 T C 1.313 176.072 174.700 0.099 0.000 1.046 82 T CA 3.845 65.975 62.100 0.050 0.000 1.139 82 T CB -0.374 68.508 68.868 0.023 0.000 0.871 82 T HN 0.138 8.206 8.240 -0.091 0.117 0.454 83 A N 1.916 124.767 122.820 0.052 0.000 1.930 83 A HA -0.119 4.430 4.320 0.105 -0.166 0.217 83 A C 1.596 179.255 177.584 0.125 0.000 1.175 83 A CA 2.902 54.989 52.037 0.083 0.000 0.627 83 A CB -0.482 18.543 19.000 0.042 0.000 0.815 83 A HN -0.348 7.803 8.150 0.002 0.000 0.443 84 C N -6.451 112.897 119.300 0.079 0.000 2.539 84 C HA -0.084 4.438 4.460 0.103 0.000 0.271 84 C C 1.154 176.261 174.990 0.195 0.000 1.412 84 C CA 0.636 59.713 59.018 0.099 0.000 1.729 84 C CB -0.001 27.738 27.740 -0.002 0.000 1.739 84 C HN -0.570 7.675 8.230 0.026 0.000 0.570 85 H N 2.156 121.283 119.070 0.095 0.000 2.506 85 H HA 0.021 4.644 4.556 0.112 0.000 0.289 85 H C 1.056 176.483 175.328 0.165 0.000 1.009 85 H CA 2.721 58.832 56.048 0.106 0.000 1.303 85 H CB 1.580 31.363 29.762 0.035 0.000 1.453 85 H HN -0.365 7.833 8.280 0.223 0.217 0.526 86 E N -0.899 119.349 120.200 0.080 0.000 2.230 86 E HA -0.240 4.044 4.350 -0.111 0.000 0.192 86 E C 0.566 177.217 176.600 0.085 0.000 0.987 86 E CA 1.575 57.987 56.400 0.020 0.000 0.841 86 E CB -0.313 29.436 29.700 0.083 0.000 0.783 86 E HN -0.009 8.462 8.360 0.186 0.000 0.481 87 F N 0.324 120.295 119.950 0.035 0.000 2.051 87 F HA -0.414 4.117 4.527 0.007 0.000 0.296 87 F C 1.188 177.038 175.800 0.083 0.000 1.122 87 F CA 3.333 61.362 58.000 0.048 0.000 1.201 87 F CB 0.399 39.437 39.000 0.062 0.000 0.978 87 F HN -0.663 7.803 8.300 0.316 0.024 0.472 88 F N -2.595 117.488 119.950 0.221 0.000 2.269 88 F HA -0.308 4.250 4.527 0.052 0.000 0.301 88 F C 0.222 175.976 175.800 -0.077 0.000 1.082 88 F CA 2.327 60.374 58.000 0.077 0.000 1.360 88 F CB 0.482 39.563 39.000 0.135 0.000 1.041 88 F HN -0.297 8.379 8.300 0.627 0.000 0.512 89 E N -3.537 116.649 120.200 -0.022 0.000 2.370 89 E HA 0.028 4.277 4.350 -0.168 0.000 0.194 89 E C -0.943 175.576 176.600 -0.135 0.000 1.057 89 E CA -1.017 55.307 56.400 -0.127 0.000 1.011 89 E CB -0.603 28.995 29.700 -0.169 0.000 1.132 89 E HN -0.696 7.581 8.360 0.049 0.112 0.450 90 H N 1.605 120.500 119.070 -0.291 0.000 3.215 90 H HA -0.218 4.227 4.556 -0.185 0.000 0.253 90 H C -0.338 174.857 175.328 -0.222 0.000 1.102 90 H CA 0.310 56.203 56.048 -0.258 0.000 1.482 90 H CB 0.005 29.547 29.762 -0.367 0.000 1.542 90 H HN -0.717 7.267 8.280 -0.205 0.174 0.498 91 E N 0.000 119.951 120.200 -0.415 0.000 2.725 91 E HA 0.000 4.146 4.350 -0.340 0.000 0.291 91 E CA 0.000 56.159 56.400 -0.402 0.000 0.976 91 E CB 0.000 29.569 29.700 -0.219 0.000 0.812 91 E HN 0.000 8.226 8.360 -0.224 0.000 0.440