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_B 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 4.474 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 4.237 119.928 115.700 -0.015 0.000 3.940 1 S HA 0.235 4.694 4.470 -0.019 0.000 0.210 1 S C 0.705 175.292 174.600 -0.021 0.000 1.419 1 S CA -0.628 57.561 58.200 -0.018 0.000 0.912 1 S CB -1.042 62.149 63.200 -0.016 0.000 1.489 1 S HN 0.627 8.929 8.310 -0.013 0.000 0.469 2 E N 4.767 124.952 120.200 -0.024 0.000 2.187 2 E HA -0.376 3.958 4.350 -0.026 0.000 0.199 2 E C 1.024 177.604 176.600 -0.032 0.000 1.004 2 E CA 2.911 59.294 56.400 -0.029 0.000 0.813 2 E CB -0.416 29.263 29.700 -0.035 0.000 0.736 2 E HN -0.194 8.110 8.360 -0.023 0.042 0.468 3 L N -2.695 118.508 121.223 -0.032 0.000 2.376 3 L HA -0.134 4.181 4.340 -0.041 0.000 0.219 3 L C 1.903 178.758 176.870 -0.026 0.000 1.133 3 L CA 1.848 56.667 54.840 -0.034 0.000 0.816 3 L CB -0.809 41.229 42.059 -0.035 0.000 0.933 3 L HN -0.253 7.932 8.230 -0.030 0.027 0.449 4 E N -0.865 119.323 120.200 -0.021 0.000 2.208 4 E HA -0.289 4.052 4.350 -0.014 0.000 0.193 4 E C 1.761 178.355 176.600 -0.010 0.000 0.988 4 E CA 2.941 59.332 56.400 -0.014 0.000 0.828 4 E CB -0.132 29.560 29.700 -0.012 0.000 0.763 4 E HN 0.744 8.892 8.360 -0.021 0.199 0.478 5 K N -1.236 119.155 120.400 -0.013 0.000 2.031 5 K HA -0.216 4.102 4.320 -0.003 0.000 0.205 5 K C 2.071 178.666 176.600 -0.008 0.000 1.049 5 K CA 2.302 58.583 56.287 -0.010 0.000 0.939 5 K CB -0.691 31.799 32.500 -0.017 0.000 0.717 5 K HN -0.623 7.477 8.250 -0.018 0.139 0.438 6 A N -0.237 122.572 122.820 -0.020 0.000 1.845 6 A HA -0.252 4.056 4.320 -0.021 0.000 0.215 6 A C 2.284 179.867 177.584 -0.001 0.000 1.195 6 A CA 3.025 55.049 52.037 -0.022 0.000 0.616 6 A CB -0.991 17.982 19.000 -0.044 0.000 0.832 6 A HN -0.624 7.510 8.150 -0.027 0.000 0.443 7 M N -2.198 117.399 119.600 -0.005 0.000 2.144 7 M HA -0.478 4.006 4.480 0.008 0.000 0.260 7 M C 2.377 178.698 176.300 0.035 0.000 1.067 7 M CA 4.044 59.349 55.300 0.008 0.000 1.095 7 M CB -0.116 32.480 32.600 -0.006 0.000 1.365 7 M HN -0.126 8.154 8.290 -0.016 0.000 0.406 8 V N -0.700 119.231 119.914 0.028 0.000 2.407 8 V HA -0.352 3.796 4.120 0.047 0.000 0.245 8 V C 1.501 177.632 176.094 0.062 0.000 1.041 8 V CA 3.354 65.679 62.300 0.041 0.000 1.040 8 V CB -0.607 31.230 31.823 0.025 0.000 0.671 8 V HN -0.601 7.588 8.190 0.014 0.010 0.455 9 A N -0.098 122.752 122.820 0.050 0.000 1.972 9 A HA -0.225 4.134 4.320 0.064 0.000 0.219 9 A C 2.286 179.932 177.584 0.105 0.000 1.169 9 A CA 3.166 55.240 52.037 0.062 0.000 0.635 9 A CB -0.551 18.467 19.000 0.031 0.000 0.810 9 A HN 0.434 8.415 8.150 0.031 0.187 0.446 10 L N -1.269 120.023 121.223 0.115 0.000 2.102 10 L HA -0.198 4.270 4.340 0.213 0.000 0.202 10 L C 1.805 178.862 176.870 0.312 0.000 1.076 10 L CA 3.109 58.069 54.840 0.200 0.000 0.761 10 L CB 0.010 42.158 42.059 0.149 0.000 0.921 10 L HN 0.463 8.624 8.230 0.081 0.117 0.444 11 I N -0.530 120.200 120.570 0.266 0.000 2.381 11 I HA -0.664 3.832 4.170 0.542 0.000 0.255 11 I C 2.206 178.487 176.117 0.272 0.000 1.140 11 I CA 4.059 65.552 61.300 0.322 0.000 1.404 11 I CB -0.581 37.522 38.000 0.172 0.000 1.075 11 I HN -0.395 7.924 8.210 0.181 0.000 0.433 12 D N -0.133 120.396 120.400 0.216 0.000 2.120 12 D HA -0.165 4.578 4.640 0.172 0.000 0.202 12 D C 1.909 178.353 176.300 0.240 0.000 0.972 12 D CA 3.204 57.316 54.000 0.188 0.000 0.837 12 D CB 0.211 41.094 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 -0.701 119.379 119.914 0.278 0.000 2.719 13 V HA -0.315 4.047 4.120 0.403 0.000 0.252 13 V C 1.607 177.961 176.094 0.434 0.000 1.065 13 V CA 3.340 65.851 62.300 0.351 0.000 1.086 13 V CB -0.231 31.748 31.823 0.261 0.000 0.700 13 V HN -0.859 7.419 8.190 0.250 0.062 0.467 14 F N 1.437 121.564 119.950 0.296 0.000 2.128 14 F HA -0.270 4.398 4.527 0.236 0.000 0.295 14 F C 0.794 176.742 175.800 0.247 0.000 1.100 14 F CA 3.271 61.440 58.000 0.281 0.000 1.260 14 F CB 0.205 39.399 39.000 0.323 0.000 1.009 14 F HN 1.023 9.465 8.300 0.500 0.159 0.476 15 H N 0.939 119.812 119.070 -0.329 0.000 2.395 15 H HA -0.106 3.985 4.556 -0.775 0.000 0.299 15 H C 2.099 177.313 175.328 -0.191 0.000 1.070 15 H CA 3.070 58.864 56.048 -0.425 0.000 1.356 15 H CB 0.895 30.553 29.762 -0.174 0.000 1.401 15 H HN -0.508 7.777 8.280 0.197 0.113 0.524 16 Q N -3.166 116.621 119.800 -0.022 0.000 2.119 16 Q HA -0.307 3.926 4.340 -0.177 0.000 0.201 16 Q C 1.911 177.787 176.000 -0.206 0.000 0.972 16 Q CA 2.547 58.292 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 -0.314 8.032 8.270 0.127 0.000 0.433 17 Y N -2.661 117.559 120.300 -0.133 0.000 2.239 17 Y HA -0.094 4.393 4.550 -0.106 0.000 0.293 17 Y C 2.915 178.678 175.900 -0.228 0.000 1.126 17 Y CA 2.315 60.334 58.100 -0.134 0.000 1.128 17 Y CB 0.996 39.416 38.460 -0.067 0.000 1.066 17 Y HN -0.674 7.761 8.280 0.277 0.011 0.516 18 S N -0.063 115.557 115.700 -0.134 0.000 2.402 18 S HA -0.310 4.216 4.470 -0.137 -0.139 0.233 18 S C 2.056 176.477 174.600 -0.299 0.000 1.030 18 S CA 2.851 60.917 58.200 -0.222 0.000 1.003 18 S CB -0.146 62.861 63.200 -0.321 0.000 0.813 18 S HN 0.295 8.458 8.310 -0.097 0.089 0.477 19 G N -1.071 107.460 108.800 -0.448 0.000 3.042 19 G HA2 0.095 3.841 3.960 -0.508 0.000 0.212 19 G HA3 0.095 3.610 3.960 -0.895 -0.092 0.212 19 G C -0.036 174.636 174.900 -0.380 0.000 1.166 19 G CA -0.614 44.148 45.100 -0.562 0.000 0.767 19 G HN -0.159 7.726 8.290 -0.453 0.133 0.546 20 R N 0.576 120.899 120.500 -0.295 0.000 2.091 20 R HA -0.221 3.967 4.340 -0.253 0.000 0.238 20 R C -0.109 176.079 176.300 -0.187 0.000 1.136 20 R CA 2.151 58.105 56.100 -0.243 0.000 0.959 20 R CB 0.535 30.688 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 -5.908 114.192 120.200 -0.167 0.000 2.445 21 E HA 0.177 4.450 4.350 -0.128 0.000 0.279 21 E C -1.614 174.914 176.600 -0.121 0.000 1.018 21 E CA -1.249 55.075 56.400 -0.127 0.000 0.816 21 E CB 3.108 32.752 29.700 -0.093 0.000 1.356 21 E HN -0.667 7.583 8.360 -0.173 0.006 0.462 22 G N -0.446 108.297 108.800 -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 -0.330 174.515 174.900 -0.092 0.000 1.331 22 G CA -0.662 44.391 45.100 -0.078 0.000 0.891 22 G HN -0.056 8.183 8.290 -0.085 0.000 0.539 23 D N 1.102 121.461 120.400 -0.070 0.000 2.120 23 D HA -0.183 4.424 4.640 -0.056 0.000 0.191 23 D C 0.341 176.540 176.300 -0.167 0.000 0.994 23 D CA 2.052 56.009 54.000 -0.072 0.000 0.838 23 D CB 0.105 40.897 40.800 -0.012 0.000 0.976 23 D HN 0.260 8.603 8.370 -0.044 0.000 0.447 24 K N -5.842 114.389 120.400 -0.282 0.000 2.191 24 K HA -0.000 4.032 4.320 -0.479 0.000 0.154 24 K C -2.533 173.453 176.600 -1.023 0.000 1.928 24 K CA 0.437 56.338 56.287 -0.642 0.000 1.002 24 K CB 1.264 33.347 32.500 -0.695 0.000 1.876 24 K HN 0.020 8.160 8.250 -0.183 0.000 0.477 25 H N -3.447 115.652 119.070 0.048 0.000 3.186 25 H HA 0.322 4.833 4.556 -0.076 0.000 0.219 25 H C -1.475 174.001 175.328 0.248 0.000 1.393 25 H CA -0.568 55.559 56.048 0.132 0.000 1.183 25 H CB -0.300 29.657 29.762 0.326 0.000 2.346 25 H HN -0.368 7.842 8.280 -0.116 0.000 0.535 26 K N 0.826 121.310 120.400 0.140 0.000 2.422 26 K HA 0.234 4.649 4.320 0.159 0.000 0.251 26 K C -2.226 174.385 176.600 0.019 0.000 0.933 26 K CA -1.935 54.414 56.287 0.104 0.000 0.798 26 K CB 3.151 35.675 32.500 0.041 0.000 1.238 26 K HN -0.580 7.671 8.250 0.001 0.000 0.428 27 L N 4.009 125.229 121.223 -0.005 0.000 2.276 27 L HA 0.245 4.523 4.340 -0.104 0.000 0.286 27 L C -1.404 175.440 176.870 -0.044 0.000 1.061 27 L CA -1.120 53.671 54.840 -0.081 0.000 0.807 27 L CB 0.774 42.727 42.059 -0.177 0.000 1.177 27 L HN 0.304 8.541 8.230 0.012 0.000 0.429 28 K N 5.129 125.506 120.400 -0.038 0.000 2.156 28 K HA 0.324 4.630 4.320 -0.024 0.000 0.250 28 K C 0.885 177.479 176.600 -0.010 0.000 0.955 28 K CA -1.208 55.065 56.287 -0.024 0.000 0.855 28 K CB 1.888 34.372 32.500 -0.027 0.000 1.101 28 K HN -0.413 7.966 8.250 -0.043 -0.154 0.434 29 K N 4.317 124.710 120.400 -0.012 0.000 2.059 29 K HA -0.397 3.914 4.320 -0.016 0.000 0.212 29 K C 1.793 178.401 176.600 0.013 0.000 1.050 29 K CA 4.010 60.292 56.287 -0.008 0.000 0.927 29 K CB -0.272 32.219 32.500 -0.014 0.000 0.714 29 K HN 0.715 8.955 8.250 -0.016 0.000 0.447 30 S N -3.461 112.247 115.700 0.013 0.000 2.484 30 S HA -0.320 4.167 4.470 0.028 0.000 0.250 30 S C 1.025 175.669 174.600 0.074 0.000 0.995 30 S CA 2.839 61.056 58.200 0.027 0.000 0.967 30 S CB -0.506 62.697 63.200 0.005 0.000 0.752 30 S HN 0.087 8.397 8.310 0.001 -0.000 0.517 31 E N 0.742 120.997 120.200 0.092 0.000 2.175 31 E HA -0.017 4.547 4.350 0.357 0.000 0.195 31 E C 1.729 178.432 176.600 0.172 0.000 0.934 31 E CA 1.843 58.377 56.400 0.223 0.000 0.870 31 E CB 0.024 29.837 29.700 0.187 0.000 0.838 31 E HN 0.028 8.173 8.360 0.050 0.245 0.474 32 L N 1.118 122.393 121.223 0.086 0.000 1.970 32 L HA -0.426 3.985 4.340 0.118 0.000 0.212 32 L C 1.607 178.509 176.870 0.053 0.000 1.071 32 L CA 4.000 58.871 54.840 0.053 0.000 0.751 32 L CB 0.052 42.078 42.059 -0.054 0.000 0.889 32 L HN -0.521 7.673 8.230 0.054 0.068 0.432 33 K N -1.985 118.440 120.400 0.040 0.000 2.097 33 K HA -0.461 3.882 4.320 0.039 0.000 0.206 33 K C 2.201 178.855 176.600 0.090 0.000 1.049 33 K CA 3.907 60.224 56.287 0.049 0.000 0.933 33 K CB -0.173 32.346 32.500 0.032 0.000 0.717 33 K HN -0.209 8.058 8.250 0.028 0.000 0.442 34 E N -0.950 119.326 120.200 0.127 0.000 2.152 34 E HA -0.207 4.226 4.350 0.138 0.000 0.192 34 E C 2.225 178.975 176.600 0.250 0.000 0.983 34 E CA 2.205 58.716 56.400 0.184 0.000 0.818 34 E CB -0.367 29.458 29.700 0.209 0.000 0.758 34 E HN -0.309 8.057 8.360 0.120 0.067 0.467 35 L N 0.073 121.412 121.223 0.194 0.000 2.179 35 L HA -0.115 4.173 4.340 -0.088 0.000 0.208 35 L C 1.777 178.695 176.870 0.080 0.000 1.096 35 L CA 2.850 57.671 54.840 -0.032 0.000 0.779 35 L CB 0.122 42.020 42.059 -0.269 0.000 0.922 35 L HN 0.594 8.697 8.230 0.180 0.235 0.443 36 I N -0.621 120.029 120.570 0.134 0.000 2.353 36 I HA -0.643 3.645 4.170 0.196 0.000 0.248 36 I C 0.986 177.178 176.117 0.125 0.000 1.119 36 I CA 4.575 65.971 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 0.313 8.495 8.210 0.127 0.104 0.421 37 N N -2.795 115.971 118.700 0.109 0.000 2.416 37 N HA -0.250 4.528 4.740 0.064 0.000 0.177 37 N C 1.253 176.826 175.510 0.104 0.000 1.036 37 N CA 2.412 55.513 53.050 0.086 0.000 0.901 37 N CB 0.680 39.210 38.487 0.072 0.000 0.976 37 N HN -0.379 8.069 8.380 0.113 0.000 0.444 38 N N -2.209 116.578 118.700 0.145 0.000 2.436 38 N HA -0.005 4.827 4.740 0.153 0.000 0.178 38 N C 0.841 176.465 175.510 0.190 0.000 1.026 38 N CA 1.932 55.089 53.050 0.178 0.000 0.880 38 N CB 0.650 39.291 38.487 0.256 0.000 1.061 38 N HN -0.252 8.097 8.380 0.153 0.123 0.434 39 E N 0.498 120.792 120.200 0.157 0.000 2.110 39 E HA 0.041 4.492 4.350 0.168 0.000 0.194 39 E C 1.766 178.487 176.600 0.202 0.000 0.944 39 E CA 0.985 57.474 56.400 0.149 0.000 0.899 39 E CB 0.908 30.637 29.700 0.048 0.000 0.907 39 E HN -0.022 8.286 8.360 0.126 0.128 0.473 40 L N 0.673 122.000 121.223 0.174 0.000 2.873 40 L HA 0.091 4.621 4.340 0.316 0.000 0.252 40 L C 0.247 177.239 176.870 0.204 0.000 1.266 40 L CA -0.026 54.946 54.840 0.221 0.000 1.111 40 L CB -2.309 39.840 42.059 0.150 0.000 1.440 40 L HN -0.301 8.008 8.230 0.132 0.000 0.427 41 S N -0.182 115.635 115.700 0.194 0.000 2.501 41 S HA -0.040 4.680 4.470 0.049 -0.220 0.220 41 S C 0.987 175.543 174.600 -0.074 0.000 0.997 41 S CA 1.524 59.760 58.200 0.060 0.000 0.919 41 S CB 0.872 64.086 63.200 0.024 0.000 0.778 41 S HN -0.070 8.264 8.310 0.255 0.130 0.523 42 H N 0.629 119.637 119.070 -0.105 0.000 2.497 42 H HA -0.063 4.329 4.556 -0.273 0.000 0.282 42 H C 1.015 176.001 175.328 -0.569 0.000 1.003 42 H CA 2.781 58.604 56.048 -0.376 0.000 1.307 42 H CB 0.891 30.315 29.762 -0.564 0.000 1.437 42 H HN -0.658 7.783 8.280 0.327 0.035 0.544 43 F N -3.972 116.032 119.950 0.091 0.000 2.514 43 F HA 0.093 4.619 4.527 -0.003 0.000 0.281 43 F C -0.378 175.414 175.800 -0.013 0.000 1.060 43 F CA 0.899 58.906 58.000 0.012 0.000 1.397 43 F CB 1.002 39.995 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 -0.067 121.270 121.223 0.191 0.000 2.282 44 L HA 0.130 4.525 4.340 0.090 0.000 0.288 44 L C -1.298 175.613 176.870 0.068 0.000 1.033 44 L CA -1.416 53.492 54.840 0.114 0.000 0.807 44 L CB 2.156 44.298 42.059 0.138 0.000 1.209 44 L HN -0.528 7.737 8.230 0.241 0.110 0.423 45 E N 3.961 124.185 120.200 0.040 0.000 2.442 45 E HA -0.191 4.152 4.350 -0.012 0.000 0.262 45 E C -0.498 176.121 176.600 0.031 0.000 1.004 45 E CA 0.345 56.754 56.400 0.015 0.000 0.928 45 E CB 0.331 30.037 29.700 0.009 0.000 0.937 45 E HN 0.354 8.738 8.360 0.040 0.000 0.446 46 E N 1.628 121.836 120.200 0.013 0.000 2.081 46 E HA -0.051 4.327 4.350 0.046 0.000 0.270 46 E C -0.255 176.360 176.600 0.026 0.000 1.180 46 E CA -0.502 55.914 56.400 0.025 0.000 0.926 46 E CB -1.407 28.297 29.700 0.008 0.000 1.035 46 E HN 0.284 8.638 8.360 -0.010 0.000 0.418 47 I N -1.572 119.021 120.570 0.037 0.000 2.710 47 I HA -0.143 4.041 4.170 0.023 0.000 0.286 47 I C -0.335 175.795 176.117 0.021 0.000 1.181 47 I CA 1.039 62.356 61.300 0.028 0.000 1.430 47 I CB 0.290 38.308 38.000 0.030 0.000 1.367 47 I HN -0.192 8.049 8.210 0.052 0.000 0.577 48 K N 3.074 123.482 120.400 0.014 0.000 2.361 48 K HA 0.028 4.356 4.320 0.013 0.000 0.194 48 K C -0.342 176.263 176.600 0.009 0.000 1.032 48 K CA 0.070 56.364 56.287 0.011 0.000 1.048 48 K CB 0.287 32.791 32.500 0.007 0.000 0.842 48 K HN 0.353 8.611 8.250 0.013 0.000 0.526 49 E N -1.037 119.168 120.200 0.009 0.000 2.191 49 E HA 0.234 4.587 4.350 0.004 0.000 0.263 49 E C -0.181 176.421 176.600 0.003 0.000 0.881 49 E CA -1.161 55.242 56.400 0.005 0.000 0.757 49 E CB 1.597 31.300 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 -0.420 3.916 4.340 -0.007 0.000 0.214 50 Q C 1.612 177.606 176.000 -0.010 0.000 0.986 50 Q CA 2.769 58.568 55.803 -0.007 0.000 0.893 50 Q CB -0.703 28.029 28.738 -0.009 0.000 0.940 50 Q HN 0.699 8.970 8.270 0.001 0.000 0.477 51 E N -0.150 120.047 120.200 -0.005 0.000 2.113 51 E HA -0.516 3.831 4.350 -0.006 0.000 0.210 51 E C 1.845 178.442 176.600 -0.005 0.000 1.040 51 E CA 3.462 59.859 56.400 -0.004 0.000 0.847 51 E CB -0.410 29.290 29.700 0.001 0.000 0.755 51 E HN 0.215 8.486 8.360 -0.002 0.088 0.459 52 V N -1.819 118.094 119.914 -0.002 0.000 2.427 52 V HA -0.313 3.810 4.120 0.005 0.000 0.248 52 V C 1.982 178.062 176.094 -0.023 0.000 1.051 52 V CA 4.020 66.321 62.300 0.001 0.000 1.048 52 V CB -0.920 30.914 31.823 0.018 0.000 0.666 52 V HN -0.656 7.535 8.190 0.002 0.000 0.456 53 V N 1.060 120.951 119.914 -0.039 0.000 2.759 53 V HA -0.433 3.606 4.120 -0.135 0.000 0.256 53 V C 1.758 177.814 176.094 -0.064 0.000 1.080 53 V CA 3.947 66.198 62.300 -0.082 0.000 1.101 53 V CB -0.432 31.348 31.823 -0.071 0.000 0.698 53 V HN -0.621 7.452 8.190 -0.024 0.103 0.477 54 D N -0.192 120.187 120.400 -0.036 0.000 2.194 54 D HA -0.178 4.444 4.640 -0.031 0.000 0.204 54 D C 1.815 178.101 176.300 -0.023 0.000 0.964 54 D CA 2.759 56.743 54.000 -0.027 0.000 0.846 54 D CB 0.011 40.801 40.800 -0.016 0.000 0.962 54 D HN 0.405 8.562 8.370 -0.027 0.196 0.490 55 K N -0.080 120.310 120.400 -0.017 0.000 2.098 55 K HA -0.138 4.338 4.320 -0.005 -0.159 0.203 55 K C 2.181 178.775 176.600 -0.010 0.000 1.051 55 K CA 2.692 58.975 56.287 -0.007 0.000 0.957 55 K CB 0.260 32.762 32.500 0.004 0.000 0.738 55 K HN -0.364 7.767 8.250 -0.017 0.108 0.447 56 V N 1.227 121.126 119.914 -0.025 0.000 2.324 56 V HA -0.509 3.621 4.120 0.017 0.000 0.250 56 V C 1.344 177.412 176.094 -0.044 0.000 1.060 56 V CA 4.552 66.833 62.300 -0.032 0.000 1.042 56 V CB 0.158 31.910 31.823 -0.117 0.000 0.650 56 V HN 0.805 8.843 8.190 -0.031 0.133 0.450 57 M N -1.980 117.582 119.600 -0.064 0.000 2.213 57 M HA -0.401 4.050 4.480 -0.050 0.000 0.263 57 M C 2.439 178.728 176.300 -0.018 0.000 1.062 57 M CA 4.190 59.463 55.300 -0.045 0.000 1.105 57 M CB -0.077 32.495 32.600 -0.046 0.000 1.385 57 M HN -0.598 7.647 8.290 -0.074 0.000 0.417 58 E N -3.995 116.198 120.200 -0.012 0.000 2.204 58 E HA -0.240 4.108 4.350 -0.004 0.000 0.194 58 E C 1.182 177.786 176.600 0.006 0.000 0.989 58 E CA 2.327 58.726 56.400 -0.002 0.000 0.824 58 E CB -0.350 29.350 29.700 -0.001 0.000 0.756 58 E HN -0.483 7.736 8.360 -0.017 0.132 0.477 59 T N -1.903 112.658 114.554 0.012 0.000 3.044 59 T HA -0.040 4.323 4.350 0.021 0.000 0.255 59 T C 0.209 174.927 174.700 0.029 0.000 1.073 59 T CA 2.261 64.375 62.100 0.024 0.000 1.125 59 T CB 0.784 69.674 68.868 0.037 0.000 0.908 59 T HN -0.429 7.668 8.240 0.008 0.147 0.480 60 L N -0.292 120.947 121.223 0.026 0.000 2.349 60 L HA 0.253 4.619 4.340 0.045 0.000 0.200 60 L C -0.203 176.678 176.870 0.019 0.000 1.064 60 L CA 1.041 55.903 54.840 0.036 0.000 0.821 60 L CB 0.699 42.787 42.059 0.050 0.000 1.027 60 L HN 0.094 8.133 8.230 0.014 0.199 0.476 61 D N -1.155 119.248 120.400 0.005 0.000 2.426 61 D HA -0.221 4.626 4.640 -0.002 -0.208 0.261 61 D C 1.054 177.354 176.300 0.000 0.000 1.245 61 D CA 1.336 55.335 54.000 -0.001 0.000 0.917 61 D CB 0.100 40.895 40.800 -0.009 0.000 1.123 61 D HN -0.102 8.124 8.370 -0.002 0.142 0.508 62 E N 7.200 127.399 120.200 -0.001 0.000 2.075 62 E HA -0.094 4.258 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 1.708 58.108 56.400 -0.000 0.000 0.815 62 E CB 0.384 30.085 29.700 0.000 0.000 0.776 62 E HN -0.255 8.359 8.360 -0.004 -0.256 0.457 63 D N -4.032 116.362 120.400 -0.010 0.000 2.363 63 D HA -0.057 4.579 4.640 -0.006 0.000 0.226 63 D C 0.649 176.944 176.300 -0.009 0.000 1.020 63 D CA -0.480 53.514 54.000 -0.010 0.000 0.892 63 D CB -1.035 39.755 40.800 -0.017 0.000 0.900 63 D HN -0.313 8.048 8.370 -0.015 0.000 0.531 64 G N -0.594 108.200 108.800 -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 1.211 46.306 45.100 -0.008 0.000 0.922 64 G HN -0.553 7.722 8.290 -0.009 0.010 0.503 65 D N -0.181 120.210 120.400 -0.015 0.000 2.350 65 D HA -0.128 4.504 4.640 -0.014 0.000 0.213 65 D C 1.763 178.053 176.300 -0.017 0.000 1.031 65 D CA -1.040 52.950 54.000 -0.017 0.000 0.861 65 D CB 0.187 40.973 40.800 -0.023 0.000 0.926 65 D HN -0.296 8.652 8.370 -0.016 -0.587 0.520 66 G N 1.338 110.128 108.800 -0.017 0.000 2.184 66 G HA2 -0.487 3.462 3.960 -0.019 0.000 0.264 66 G HA3 -0.487 3.463 3.960 -0.016 0.000 0.264 66 G C -1.275 173.613 174.900 -0.020 0.000 0.975 66 G CA 0.806 45.895 45.100 -0.018 0.000 0.642 66 G HN 0.728 9.643 8.290 -0.016 -0.634 0.536 67 E N -1.925 118.263 120.200 -0.020 0.000 2.393 67 E HA 0.330 4.669 4.350 -0.019 0.000 0.265 67 E C -1.468 175.124 176.600 -0.013 0.000 0.941 67 E CA -2.276 54.112 56.400 -0.020 0.000 0.801 67 E CB 3.826 33.511 29.700 -0.024 0.000 1.313 67 E HN -0.012 8.656 8.360 -0.021 -0.320 0.435 68 C N 1.549 120.851 119.300 0.003 0.000 2.521 68 C HA 0.226 4.872 4.460 0.024 -0.172 0.291 68 C C -0.375 174.632 174.990 0.027 0.000 1.074 68 C CA -0.675 58.371 59.018 0.047 0.000 1.495 68 C CB 1.091 28.923 27.740 0.154 0.000 1.862 68 C HN 0.068 8.296 8.230 -0.003 0.000 0.418 69 D N 5.239 125.583 120.400 -0.093 0.000 2.192 69 D HA -0.169 4.325 4.640 -0.243 0.000 0.238 69 D C 1.057 177.237 176.300 -0.201 0.000 1.348 69 D CA 0.305 54.119 54.000 -0.311 0.000 0.938 69 D CB 0.040 40.471 40.800 -0.616 0.000 1.256 69 D HN 0.658 9.298 8.370 -0.099 -0.329 0.529 70 F N -5.998 114.019 119.950 0.113 0.000 2.367 70 F HA -0.166 4.346 4.527 -0.024 0.000 0.298 70 F C 2.290 178.076 175.800 -0.024 0.000 1.094 70 F CA 1.996 59.962 58.000 -0.057 0.000 1.409 70 F CB -0.670 38.142 39.000 -0.314 0.000 1.064 70 F HN 0.241 7.344 8.300 -1.996 0.000 0.528 71 Q N 1.516 121.414 119.800 0.163 0.000 2.079 71 Q HA -0.231 4.235 4.340 0.210 0.000 0.200 71 Q C 2.212 178.252 176.000 0.068 0.000 0.974 71 Q CA 3.593 59.493 55.803 0.162 0.000 0.840 71 Q CB -0.311 28.501 28.738 0.123 0.000 0.898 71 Q HN 0.129 8.293 8.270 -0.278 -0.061 0.430 72 E N -1.355 118.870 120.200 0.041 0.000 2.216 72 E HA -0.186 4.188 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 1.825 58.260 56.400 0.057 0.000 0.851 72 E CB -0.089 29.632 29.700 0.036 0.000 0.804 72 E HN 0.437 9.283 8.360 -0.011 -0.492 0.477 73 F N 3.018 122.983 119.950 0.025 0.000 2.120 73 F HA -0.398 4.204 4.527 0.124 0.000 0.300 73 F C 1.268 177.138 175.800 0.116 0.000 1.095 73 F CA 3.181 61.237 58.000 0.094 0.000 1.249 73 F CB 0.071 39.131 39.000 0.099 0.000 0.995 73 F HN -0.348 8.094 8.300 0.237 0.000 0.480 74 M N -2.342 117.170 119.600 -0.147 0.000 2.086 74 M HA -0.434 3.736 4.480 -0.517 0.000 0.261 74 M C 1.879 178.052 176.300 -0.212 0.000 1.067 74 M CA 2.554 57.684 55.300 -0.283 0.000 1.116 74 M CB -0.687 31.843 32.600 -0.118 0.000 1.348 74 M HN -0.624 7.718 8.290 0.083 -0.002 0.407 75 A N -2.193 120.577 122.820 -0.083 0.000 2.084 75 A HA -0.230 4.049 4.320 -0.069 0.000 0.221 75 A C 1.805 179.373 177.584 -0.026 0.000 1.161 75 A CA 2.563 54.573 52.037 -0.045 0.000 0.653 75 A CB -1.185 17.820 19.000 0.007 0.000 0.802 75 A HN -0.422 7.640 8.150 -0.034 0.067 0.457 76 F N -0.107 119.726 119.950 -0.195 0.000 2.098 76 F HA -0.334 4.133 4.527 -0.099 0.000 0.294 76 F C 1.228 176.909 175.800 -0.198 0.000 1.107 76 F CA 2.309 60.206 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 -0.449 7.656 8.300 -0.007 0.191 0.472 77 V N -0.332 119.185 119.914 -0.662 0.000 2.469 77 V HA -0.642 2.914 4.120 -0.940 0.000 0.251 77 V C 2.184 178.012 176.094 -0.444 0.000 1.064 77 V CA 4.164 66.055 62.300 -0.683 0.000 1.066 77 V CB -0.431 31.098 31.823 -0.490 0.000 0.667 77 V HN -0.608 7.272 8.190 -0.516 0.000 0.461 78 S N 0.024 115.542 115.700 -0.303 0.000 2.402 78 S HA -0.293 4.061 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 3.518 61.601 58.200 -0.195 0.000 0.974 78 S CB -0.712 62.408 63.200 -0.132 0.000 0.800 78 S HN -0.028 8.006 8.310 -0.284 0.105 0.484 79 M N 3.743 123.243 119.600 -0.167 0.000 2.349 79 M HA -0.109 4.344 4.480 -0.045 0.000 0.266 79 M C 1.876 178.091 176.300 -0.141 0.000 1.076 79 M CA 3.233 58.480 55.300 -0.089 0.000 1.126 79 M CB 0.102 32.712 32.600 0.016 0.000 1.392 79 M HN -0.416 7.617 8.290 -0.200 0.136 0.440 80 V N -0.044 119.683 119.914 -0.312 0.000 2.599 80 V HA -0.401 3.613 4.120 -0.175 0.000 0.245 80 V C 1.634 177.605 176.094 -0.205 0.000 1.046 80 V CA 3.993 66.117 62.300 -0.292 0.000 1.065 80 V CB 0.073 31.583 31.823 -0.522 0.000 0.703 80 V HN -0.143 7.626 8.190 -0.444 0.155 0.464 81 T N 1.424 115.842 114.554 -0.227 0.000 2.904 81 T HA -0.105 4.132 4.350 -0.188 0.000 0.267 81 T C 1.530 176.194 174.700 -0.061 0.000 1.059 81 T CA 4.326 66.324 62.100 -0.171 0.000 1.137 81 T CB 0.005 68.752 68.868 -0.200 0.000 0.879 81 T HN 0.536 8.398 8.240 -0.281 0.210 0.467 82 T N -0.199 114.328 114.554 -0.045 0.000 2.821 82 T HA -0.353 4.056 4.350 0.098 0.000 0.267 82 T C 1.483 176.242 174.700 0.100 0.000 1.046 82 T CA 3.729 65.859 62.100 0.050 0.000 1.139 82 T CB -0.395 68.488 68.868 0.024 0.000 0.871 82 T HN 0.185 8.254 8.240 -0.090 0.117 0.454 83 A N 1.802 124.653 122.820 0.052 0.000 1.930 83 A HA -0.108 4.440 4.320 0.106 -0.165 0.217 83 A C 1.463 179.122 177.584 0.126 0.000 1.175 83 A CA 2.744 54.831 52.037 0.083 0.000 0.627 83 A CB -0.445 18.581 19.000 0.043 0.000 0.815 83 A HN -0.354 7.797 8.150 0.002 0.000 0.443 84 C N -6.317 113.031 119.300 0.080 0.000 2.539 84 C HA -0.095 4.427 4.460 0.105 0.000 0.271 84 C C 1.120 176.228 174.990 0.196 0.000 1.412 84 C CA 0.983 60.061 59.018 0.100 0.000 1.729 84 C CB 0.021 27.761 27.740 -0.001 0.000 1.739 84 C HN -0.564 7.682 8.230 0.027 0.000 0.570 85 H N 1.925 121.052 119.070 0.095 0.000 2.506 85 H HA 0.012 4.635 4.556 0.112 0.000 0.289 85 H C 1.086 176.513 175.328 0.165 0.000 1.009 85 H CA 2.675 58.786 56.048 0.106 0.000 1.303 85 H CB 1.515 31.299 29.762 0.035 0.000 1.453 85 H HN -0.370 7.828 8.280 0.224 0.217 0.526 86 E N -0.899 119.350 120.200 0.081 0.000 2.230 86 E HA -0.240 4.043 4.350 -0.111 0.000 0.192 86 E C 0.572 177.224 176.600 0.086 0.000 0.987 86 E CA 1.577 57.989 56.400 0.020 0.000 0.841 86 E CB -0.314 29.436 29.700 0.083 0.000 0.783 86 E HN 0.003 8.475 8.360 0.186 0.000 0.481 87 F N 0.326 120.298 119.950 0.036 0.000 2.051 87 F HA -0.416 4.116 4.527 0.008 0.000 0.296 87 F C 1.193 177.043 175.800 0.083 0.000 1.122 87 F CA 3.341 61.370 58.000 0.049 0.000 1.201 87 F CB 0.395 39.433 39.000 0.063 0.000 0.978 87 F HN -0.660 7.806 8.300 0.317 0.024 0.472 88 F N -2.602 117.481 119.950 0.221 0.000 2.269 88 F HA -0.308 4.249 4.527 0.051 0.000 0.301 88 F C 0.224 175.978 175.800 -0.077 0.000 1.082 88 F CA 2.332 60.378 58.000 0.077 0.000 1.360 88 F CB 0.480 39.562 39.000 0.135 0.000 1.041 88 F HN -0.297 8.379 8.300 0.626 0.000 0.512 89 E N -3.548 116.639 120.200 -0.022 0.000 2.370 89 E HA 0.027 4.277 4.350 -0.167 0.000 0.194 89 E C -0.942 175.577 176.600 -0.136 0.000 1.057 89 E CA -1.015 55.309 56.400 -0.127 0.000 1.011 89 E CB -0.602 28.997 29.700 -0.169 0.000 1.132 89 E HN -0.697 7.580 8.360 0.049 0.112 0.450 90 H N 1.606 120.500 119.070 -0.292 0.000 3.215 90 H HA -0.218 4.227 4.556 -0.186 0.000 0.253 90 H C -0.339 174.856 175.328 -0.222 0.000 1.102 90 H CA 0.310 56.203 56.048 -0.259 0.000 1.482 90 H CB 0.001 29.543 29.762 -0.368 0.000 1.542 90 H HN -0.711 7.271 8.280 -0.207 0.174 0.498 91 E N 0.000 119.950 120.200 -0.417 0.000 2.725 91 E HA 0.000 4.145 4.350 -0.341 0.000 0.291 91 E CA 0.000 56.158 56.400 -0.404 0.000 0.976 91 E CB 0.000 29.569 29.700 -0.219 0.000 0.812 91 E HN 0.000 8.225 8.360 -0.225 0.000 0.440