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 2vh7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLISVDYEIF GKVQGVFFRK HTQAEGKKLG LVGWVQNTDR GTVQGQLQGP DATA SEQUENCE ISKVRHMQEW LETRGSPKSH IDKANFNNEK VILKLDYSDF QIVK 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 5 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 5 T C 0.000 174.713 174.700 0.021 0.000 1.109 5 T CA 0.000 62.110 62.100 0.016 0.000 1.349 5 T CB 0.000 68.876 68.868 0.013 0.000 0.612 6 L N 4.500 125.737 121.223 0.025 0.000 2.312 6 L HA 0.777 5.059 4.340 -0.097 0.000 0.281 6 L C 0.187 177.078 176.870 0.035 0.000 1.070 6 L CA -0.952 53.907 54.840 0.033 0.000 0.805 6 L CB 0.936 43.017 42.059 0.037 0.000 1.174 6 L HN 0.646 8.876 8.230 -0.000 0.000 0.434 7 I N -1.014 119.581 120.570 0.041 0.000 3.042 7 I HA 0.693 4.805 4.170 -0.097 0.000 0.310 7 I C -0.585 175.571 176.117 0.065 0.000 1.117 7 I CA -0.600 60.727 61.300 0.045 0.000 1.003 7 I CB 2.316 40.336 38.000 0.032 0.000 1.228 7 I HN 0.446 8.656 8.210 -0.000 0.000 0.443 8 S N 2.340 118.084 115.700 0.074 0.000 2.503 8 S HA 0.807 5.218 4.470 -0.097 0.000 0.301 8 S C -1.239 173.418 174.600 0.095 0.000 1.087 8 S CA -0.521 57.739 58.200 0.099 0.000 1.042 8 S CB 1.841 65.111 63.200 0.118 0.000 1.043 8 S HN 0.678 8.988 8.310 -0.000 0.000 0.489 9 V N 3.674 123.656 119.914 0.112 0.000 2.888 9 V HA 0.519 4.581 4.120 -0.097 0.000 0.309 9 V C -1.705 174.496 176.094 0.178 0.000 1.114 9 V CA -0.772 61.611 62.300 0.139 0.000 0.940 9 V CB 2.332 34.230 31.823 0.126 0.000 1.021 9 V HN 0.977 9.167 8.190 -0.000 0.000 0.426 10 D N 4.221 124.722 120.400 0.168 0.000 2.253 10 D HA 0.567 5.149 4.640 -0.097 0.000 0.249 10 D C -1.008 175.428 176.300 0.227 0.000 1.049 10 D CA 0.473 54.526 54.000 0.089 0.000 0.929 10 D CB 1.459 42.274 40.800 0.025 0.000 1.176 10 D HN 0.636 9.006 8.370 -0.000 0.000 0.437 11 Y N -1.967 118.327 120.300 -0.011 0.000 2.562 11 Y HA 0.681 5.174 4.550 -0.096 0.000 0.345 11 Y C -0.954 174.851 175.900 -0.159 0.000 1.045 11 Y CA -1.144 56.914 58.100 -0.070 0.000 1.028 11 Y CB 1.697 40.195 38.460 0.063 0.000 1.297 11 Y HN 0.255 8.535 8.280 -0.000 0.000 0.463 12 E N 3.069 123.217 120.200 -0.087 0.000 2.278 12 E HA 0.515 4.807 4.350 -0.097 0.000 0.272 12 E C -1.886 174.635 176.600 -0.131 0.000 0.890 12 E CA -0.809 55.490 56.400 -0.169 0.000 0.770 12 E CB 1.631 31.213 29.700 -0.196 0.000 1.212 12 E HN 0.676 9.036 8.360 -0.000 0.000 0.415 13 I N 4.496 124.932 120.570 -0.224 0.000 2.378 13 I HA 0.409 4.520 4.170 -0.097 0.000 0.291 13 I C -0.522 175.373 176.117 -0.370 0.000 0.992 13 I CA -0.546 60.645 61.300 -0.182 0.000 1.154 13 I CB 0.503 38.365 38.000 -0.231 0.000 1.315 13 I HN 0.495 8.705 8.210 -0.000 0.000 0.448 14 F N 3.049 122.902 119.950 -0.161 0.000 2.492 14 F HA 0.822 5.291 4.527 -0.097 0.000 0.327 14 F C 0.910 176.648 175.800 -0.103 0.000 1.079 14 F CA -0.037 57.889 58.000 -0.123 0.000 0.967 14 F CB 2.257 41.207 39.000 -0.084 0.000 1.169 14 F HN 0.720 9.020 8.300 -0.000 0.000 0.472 15 G N 1.670 110.521 108.800 0.086 0.000 2.260 15 G HA2 -0.032 3.870 3.960 -0.097 0.000 0.250 15 G HA3 -0.032 3.870 3.960 -0.097 0.000 0.250 15 G C -1.437 173.483 174.900 0.034 0.000 1.340 15 G CA -1.186 43.968 45.100 0.089 0.000 1.056 15 G HN 0.613 8.903 8.290 -0.000 0.000 0.471 16 K N 0.932 121.376 120.400 0.074 0.000 2.111 16 K HA 0.431 4.693 4.320 -0.097 0.000 0.249 16 K C 1.071 177.684 176.600 0.021 0.000 1.157 16 K CA 0.440 56.754 56.287 0.044 0.000 1.048 16 K CB -0.144 32.402 32.500 0.078 0.000 1.498 16 K HN 1.098 9.348 8.250 -0.000 0.000 0.344 17 V N 0.009 119.881 119.914 -0.070 0.000 3.398 17 V HA 0.213 4.274 4.120 -0.097 0.000 0.298 17 V C 0.002 176.025 176.094 -0.118 0.000 1.496 17 V CA -0.397 61.788 62.300 -0.191 0.000 1.044 17 V CB 0.065 31.546 31.823 -0.570 0.000 0.880 17 V HN 0.442 8.632 8.190 -0.000 0.000 0.443 18 Q N 0.628 120.388 119.800 -0.067 0.000 2.345 18 Q HA 0.650 4.931 4.340 -0.097 0.000 0.268 18 Q C 0.857 176.824 176.000 -0.054 0.000 1.054 18 Q CA -0.355 55.418 55.803 -0.050 0.000 0.835 18 Q CB 1.843 30.543 28.738 -0.064 0.000 1.339 18 Q HN 0.630 8.900 8.270 -0.000 0.000 0.447 19 G N 0.365 109.100 108.800 -0.109 0.000 2.143 19 G HA2 -0.258 3.644 3.960 -0.097 0.000 0.248 19 G HA3 -0.258 3.644 3.960 -0.097 0.000 0.248 19 G C 0.298 175.077 174.900 -0.202 0.000 0.991 19 G CA 0.582 45.575 45.100 -0.177 0.000 0.689 19 G HN 0.796 9.086 8.290 -0.000 0.000 0.522 20 V N -4.585 115.248 119.914 -0.136 0.000 3.111 20 V HA 0.608 4.669 4.120 -0.097 0.000 0.343 20 V C 1.081 177.291 176.094 0.195 0.000 1.417 20 V CA 0.145 62.469 62.300 0.039 0.000 1.142 20 V CB -1.225 30.672 31.823 0.125 0.000 1.114 20 V HN 1.049 9.239 8.190 -0.000 0.000 0.520 21 F N -1.569 118.490 119.950 0.183 0.000 3.093 21 F HA -0.272 4.196 4.527 -0.098 0.000 0.287 21 F C 1.162 177.153 175.800 0.318 0.000 0.882 21 F CA 1.044 59.187 58.000 0.239 0.000 1.063 21 F CB -2.648 36.509 39.000 0.262 0.000 1.097 21 F HN 0.378 8.678 8.300 -0.000 0.000 0.604 22 F N 0.384 120.468 119.950 0.223 0.000 2.134 22 F HA -0.153 4.322 4.527 -0.086 0.000 0.299 22 F C 2.402 178.377 175.800 0.293 0.000 1.097 22 F CA 2.111 60.250 58.000 0.233 0.000 1.264 22 F CB -0.172 38.902 39.000 0.125 0.000 1.001 22 F HN -0.038 8.262 8.300 -0.000 0.000 0.479 23 R N 0.048 120.819 120.500 0.451 0.000 2.073 23 R HA -0.191 4.091 4.340 -0.097 0.000 0.234 23 R C 2.254 178.700 176.300 0.243 0.000 1.134 23 R CA 1.740 58.053 56.100 0.354 0.000 0.952 23 R CB -0.450 30.019 30.300 0.281 0.000 0.850 23 R HN 0.202 8.472 8.270 -0.000 0.000 0.433 24 K N 0.036 120.575 120.400 0.233 0.000 2.032 24 K HA -0.180 4.082 4.320 -0.097 0.000 0.209 24 K C 1.949 178.528 176.600 -0.035 0.000 1.048 24 K CA 1.498 57.844 56.287 0.098 0.000 0.927 24 K CB -0.029 32.541 32.500 0.117 0.000 0.712 24 K HN 0.352 8.602 8.250 -0.000 0.000 0.441 25 H N -0.622 118.478 119.070 0.050 0.000 2.428 25 H HA -0.043 4.461 4.556 -0.087 0.000 0.296 25 H C 1.970 177.178 175.328 -0.201 0.000 1.062 25 H CA 1.603 57.646 56.048 -0.010 0.000 1.350 25 H CB 0.126 29.958 29.762 0.116 0.000 1.403 25 H HN 0.301 8.581 8.280 -0.000 0.000 0.533 26 T N 0.887 115.441 114.554 -0.001 0.000 2.708 26 T HA -0.194 4.098 4.350 -0.097 0.000 0.266 26 T C 2.047 176.385 174.700 -0.603 0.000 1.037 26 T CA 1.426 63.376 62.100 -0.250 0.000 1.146 26 T CB -0.171 68.807 68.868 0.184 0.000 0.865 26 T HN 0.422 8.662 8.240 -0.000 0.000 0.435 27 Q N 0.751 120.319 119.800 -0.387 0.000 2.061 27 Q HA -0.154 4.127 4.340 -0.097 0.000 0.204 27 Q C 2.470 178.159 176.000 -0.519 0.000 0.984 27 Q CA 1.690 57.183 55.803 -0.517 0.000 0.846 27 Q CB -0.334 28.369 28.738 -0.058 0.000 0.902 27 Q HN 0.534 8.803 8.270 -0.000 0.000 0.421 28 A N 0.465 123.058 122.820 -0.378 0.000 1.902 28 A HA -0.233 4.028 4.320 -0.097 0.000 0.217 28 A C 1.890 179.212 177.584 -0.438 0.000 1.181 28 A CA 1.791 53.628 52.037 -0.333 0.000 0.623 28 A CB -0.668 18.163 19.000 -0.282 0.000 0.818 28 A HN 0.521 8.671 8.150 -0.000 0.000 0.443 29 E N -0.215 119.595 120.200 -0.650 0.000 2.106 29 E HA -0.016 4.275 4.350 -0.097 0.000 0.192 29 E C 2.003 178.211 176.600 -0.653 0.000 0.984 29 E CA 1.337 57.259 56.400 -0.797 0.000 0.806 29 E CB -0.673 28.091 29.700 -1.559 0.000 0.750 29 E HN 0.429 8.789 8.360 -0.000 0.000 0.458 30 G N 0.704 109.041 108.800 -0.771 0.000 2.421 30 G HA2 -0.296 3.606 3.960 -0.097 0.000 0.216 30 G HA3 -0.296 3.606 3.960 -0.097 0.000 0.216 30 G C 1.481 176.197 174.900 -0.306 0.000 1.171 30 G CA 0.991 45.722 45.100 -0.615 0.000 0.775 30 G HN 0.229 8.519 8.290 -0.000 0.000 0.543 31 K N 0.269 120.484 120.400 -0.309 0.000 2.057 31 K HA -0.054 4.208 4.320 -0.097 0.000 0.207 31 K C 2.438 178.955 176.600 -0.139 0.000 1.049 31 K CA 1.228 57.434 56.287 -0.135 0.000 0.931 31 K CB -0.153 32.281 32.500 -0.110 0.000 0.714 31 K HN 0.280 8.530 8.250 -0.000 0.000 0.440 32 K N 1.389 121.669 120.400 -0.201 0.000 2.074 32 K HA -0.136 4.126 4.320 -0.097 0.000 0.209 32 K C 1.642 178.146 176.600 -0.160 0.000 1.048 32 K CA 1.229 57.410 56.287 -0.177 0.000 0.926 32 K CB -0.038 32.331 32.500 -0.217 0.000 0.713 32 K HN 0.080 8.330 8.250 -0.000 0.000 0.444 33 L N 0.197 121.310 121.223 -0.182 0.000 2.627 33 L HA 0.125 4.407 4.340 -0.097 0.000 0.233 33 L C 0.862 177.688 176.870 -0.074 0.000 1.144 33 L CA 0.373 55.127 54.840 -0.143 0.000 0.892 33 L CB -0.008 41.964 42.059 -0.146 0.000 1.039 33 L HN 0.564 8.794 8.230 -0.000 0.000 0.442 34 G N 0.765 109.533 108.800 -0.053 0.000 2.221 34 G HA2 -0.270 3.631 3.960 -0.097 0.000 0.265 34 G HA3 -0.270 3.631 3.960 -0.097 0.000 0.265 34 G C -0.014 174.907 174.900 0.035 0.000 1.041 34 G CA -0.009 45.087 45.100 -0.007 0.000 0.807 34 G HN 0.264 8.554 8.290 -0.000 0.000 0.502 35 L N -0.534 120.727 121.223 0.063 0.000 2.334 35 L HA 0.825 5.106 4.340 -0.097 0.000 0.272 35 L C 0.949 177.965 176.870 0.243 0.000 1.020 35 L CA -1.294 53.631 54.840 0.143 0.000 0.812 35 L CB 1.774 43.935 42.059 0.169 0.000 1.264 35 L HN 0.226 8.456 8.230 -0.000 0.000 0.439 36 V N -1.245 118.777 119.914 0.180 0.000 3.166 36 V HA 1.103 5.164 4.120 -0.097 0.000 0.317 36 V C 0.130 176.089 176.094 -0.226 0.000 1.136 36 V CA 0.246 62.599 62.300 0.089 0.000 1.035 36 V CB 1.333 33.241 31.823 0.141 0.000 1.110 36 V HN 1.003 9.193 8.190 -0.000 0.000 0.450 37 G N -0.743 107.668 108.800 -0.649 0.000 2.236 37 G HA2 0.211 4.113 3.960 -0.097 0.000 0.231 37 G HA3 0.211 4.113 3.960 -0.097 0.000 0.231 37 G C -1.334 172.868 174.900 -1.164 0.000 1.334 37 G CA -0.077 44.344 45.100 -1.130 0.000 1.137 37 G HN 2.108 10.398 8.290 -0.000 0.000 0.482 38 W N -1.589 119.021 121.300 -1.150 0.000 3.066 38 W HA 0.770 5.369 4.660 -0.101 0.000 0.330 38 W C -1.740 174.693 176.519 -0.143 0.000 1.253 38 W CA -0.608 56.360 57.345 -0.629 0.000 1.187 38 W CB 0.951 30.169 29.460 -0.402 0.000 1.434 38 W HN 1.254 9.434 8.180 -0.000 0.000 0.572 39 V N 1.427 121.568 119.914 0.379 0.000 2.841 39 V HA 0.657 4.718 4.120 -0.097 0.000 0.310 39 V C -1.325 175.006 176.094 0.395 0.000 1.090 39 V CA -0.394 62.130 62.300 0.373 0.000 0.930 39 V CB 2.108 34.264 31.823 0.555 0.000 1.014 39 V HN 0.719 8.909 8.190 -0.000 0.000 0.425 40 Q N 4.128 124.102 119.800 0.290 0.000 2.352 40 Q HA 0.421 4.703 4.340 -0.097 0.000 0.270 40 Q C -1.228 174.847 176.000 0.126 0.000 1.006 40 Q CA -0.528 55.426 55.803 0.252 0.000 0.880 40 Q CB 2.032 30.991 28.738 0.370 0.000 1.392 40 Q HN 0.918 9.188 8.270 -0.000 0.000 0.401 41 N N 1.299 120.050 118.700 0.086 0.000 2.518 41 N HA 0.184 4.866 4.740 -0.097 0.000 0.266 41 N C -0.319 175.191 175.510 0.000 0.000 1.196 41 N CA 0.390 53.451 53.050 0.018 0.000 0.947 41 N CB 0.957 39.452 38.487 0.012 0.000 1.098 41 N HN 0.586 8.966 8.380 -0.000 0.000 0.450 42 T N -1.559 112.965 114.554 -0.049 0.000 2.944 42 T HA 0.214 4.506 4.350 -0.097 0.000 0.284 42 T C 0.513 175.183 174.700 -0.049 0.000 1.010 42 T CA -0.731 61.339 62.100 -0.051 0.000 1.025 42 T CB 1.354 70.166 68.868 -0.094 0.000 1.079 42 T HN 0.225 8.465 8.240 -0.000 0.000 0.516 43 D N -0.096 120.282 120.400 -0.035 0.000 2.310 43 D HA -0.026 4.556 4.640 -0.097 0.000 0.212 43 D C 1.909 178.189 176.300 -0.034 0.000 0.965 43 D CA 0.722 54.705 54.000 -0.028 0.000 0.879 43 D CB -0.002 40.788 40.800 -0.017 0.000 0.921 43 D HN 0.701 9.071 8.370 -0.000 0.000 0.510 44 R N -1.008 119.462 120.500 -0.051 0.000 2.426 44 R HA 0.306 4.587 4.340 -0.097 0.000 0.263 44 R C 0.987 177.244 176.300 -0.071 0.000 0.961 44 R CA 0.545 56.618 56.100 -0.045 0.000 1.086 44 R CB -0.049 30.235 30.300 -0.027 0.000 1.186 44 R HN -0.018 8.252 8.270 -0.000 0.000 0.537 45 G N 0.776 109.524 108.800 -0.087 0.000 2.157 45 G HA2 -0.336 3.566 3.960 -0.097 0.000 0.248 45 G HA3 -0.336 3.566 3.960 -0.097 0.000 0.248 45 G C 0.208 175.009 174.900 -0.165 0.000 0.979 45 G CA 0.471 45.513 45.100 -0.095 0.000 0.650 45 G HN 0.642 8.932 8.290 -0.000 0.000 0.529 46 T N -2.508 111.900 114.554 -0.243 0.000 2.922 46 T HA 0.777 5.069 4.350 -0.097 0.000 0.281 46 T C -0.145 174.375 174.700 -0.300 0.000 1.005 46 T CA -0.369 61.496 62.100 -0.391 0.000 0.982 46 T CB 2.745 71.197 68.868 -0.694 0.000 1.158 46 T HN 0.817 9.057 8.240 -0.000 0.000 0.566 47 V N 2.193 121.900 119.914 -0.346 0.000 2.495 47 V HA 0.591 4.653 4.120 -0.097 0.000 0.298 47 V C -0.219 175.760 176.094 -0.192 0.000 1.031 47 V CA -0.757 61.420 62.300 -0.204 0.000 0.871 47 V CB 1.216 32.899 31.823 -0.234 0.000 0.988 47 V HN 1.125 9.315 8.190 -0.000 0.000 0.432 48 Q N 3.418 123.092 119.800 -0.209 0.000 2.544 48 Q HA 0.950 5.231 4.340 -0.097 0.000 0.291 48 Q C -0.323 175.128 176.000 -0.915 0.000 1.068 48 Q CA -0.543 54.958 55.803 -0.504 0.000 0.785 48 Q CB 2.979 31.523 28.738 -0.324 0.000 1.481 48 Q HN 0.948 9.218 8.270 -0.000 0.000 0.430 49 G N -0.100 107.703 108.800 -1.661 0.000 2.336 49 G HA2 0.265 4.167 3.960 -0.097 0.000 0.286 49 G HA3 0.265 4.167 3.960 -0.097 0.000 0.286 49 G C -2.119 171.742 174.900 -1.732 0.000 1.269 49 G CA -0.606 43.184 45.100 -2.184 0.000 0.873 49 G HN 0.665 8.955 8.290 -0.000 0.000 0.494 50 Q N -0.624 118.308 119.800 -1.448 0.000 2.359 50 Q HA 0.707 4.988 4.340 -0.097 0.000 0.274 50 Q C -1.426 174.436 176.000 -0.230 0.000 1.074 50 Q CA -0.747 54.741 55.803 -0.526 0.000 0.810 50 Q CB 2.159 30.719 28.738 -0.296 0.000 1.342 50 Q HN 0.541 8.811 8.270 -0.000 0.000 0.427 51 L N 2.581 123.842 121.223 0.063 0.000 2.329 51 L HA 0.578 4.859 4.340 -0.097 0.000 0.279 51 L C -0.614 176.307 176.870 0.086 0.000 1.014 51 L CA -0.682 54.210 54.840 0.088 0.000 0.814 51 L CB 1.935 44.084 42.059 0.150 0.000 1.257 51 L HN 0.589 8.819 8.230 -0.000 0.000 0.424 52 Q N 1.660 121.515 119.800 0.093 0.000 2.331 52 Q HA 0.795 5.076 4.340 -0.097 0.000 0.272 52 Q C -0.431 175.633 176.000 0.107 0.000 1.062 52 Q CA -0.744 55.134 55.803 0.124 0.000 0.806 52 Q CB 3.206 32.061 28.738 0.196 0.000 1.312 52 Q HN 0.875 9.145 8.270 -0.000 0.000 0.431 53 G N 1.568 110.419 108.800 0.084 0.000 2.345 53 G HA2 0.202 4.104 3.960 -0.097 0.000 0.285 53 G HA3 0.202 4.104 3.960 -0.097 0.000 0.285 53 G C -3.221 171.709 174.900 0.050 0.000 1.297 53 G CA -0.910 44.231 45.100 0.068 0.000 0.875 53 G HN 0.319 8.609 8.290 -0.000 0.000 0.506 54 P HA 0.300 4.720 4.420 -0.000 0.000 0.266 54 P C 1.246 178.564 177.300 0.031 0.000 1.195 54 P CA -0.246 62.874 63.100 0.034 0.000 0.768 54 P CB 0.550 32.269 31.700 0.032 0.000 0.838 55 I N 1.546 122.129 120.570 0.021 0.000 2.145 55 I HA -0.361 3.751 4.170 -0.097 0.000 0.244 55 I C 2.313 178.434 176.117 0.007 0.000 1.075 55 I CA 2.465 63.770 61.300 0.008 0.000 1.332 55 I CB -0.771 37.228 38.000 -0.001 0.000 1.033 55 I HN 0.430 8.640 8.210 -0.000 0.000 0.410 56 S N 0.844 116.558 115.700 0.024 0.000 2.370 56 S HA -0.183 4.229 4.470 -0.097 0.000 0.226 56 S C 1.997 176.674 174.600 0.129 0.000 1.033 56 S CA 0.857 59.084 58.200 0.046 0.000 1.011 56 S CB -0.296 62.946 63.200 0.071 0.000 0.852 56 S HN 0.323 8.633 8.310 -0.000 0.000 0.457 57 K N 1.124 121.595 120.400 0.118 0.000 2.062 57 K HA 0.139 4.401 4.320 -0.097 0.000 0.205 57 K C 2.316 178.969 176.600 0.090 0.000 1.051 57 K CA 1.047 57.410 56.287 0.127 0.000 0.941 57 K CB -1.100 31.431 32.500 0.050 0.000 0.719 57 K HN 0.388 8.638 8.250 -0.000 0.000 0.440 58 V N 2.267 122.206 119.914 0.042 0.000 2.332 58 V HA -0.241 3.820 4.120 -0.097 0.000 0.248 58 V C 2.461 178.528 176.094 -0.044 0.000 1.055 58 V CA 1.612 63.914 62.300 0.004 0.000 1.038 58 V CB -0.417 31.402 31.823 -0.006 0.000 0.651 58 V HN 0.240 8.430 8.190 -0.000 0.000 0.450 59 R N -0.659 119.804 120.500 -0.062 0.000 2.091 59 R HA -0.132 4.150 4.340 -0.097 0.000 0.238 59 R C 2.168 178.404 176.300 -0.106 0.000 1.136 59 R CA 1.481 57.502 56.100 -0.131 0.000 0.959 59 R CB -1.160 29.044 30.300 -0.160 0.000 0.856 59 R HN 0.622 8.892 8.270 -0.000 0.000 0.437 60 H N 0.159 119.206 119.070 -0.038 0.000 2.319 60 H HA -0.128 4.376 4.556 -0.087 0.000 0.299 60 H C 2.043 177.379 175.328 0.012 0.000 1.092 60 H CA 1.998 58.038 56.048 -0.012 0.000 1.302 60 H CB -0.053 29.694 29.762 -0.024 0.000 1.373 60 H HN 0.056 8.336 8.280 -0.000 0.000 0.497 61 M N 1.182 120.845 119.600 0.105 0.000 2.132 61 M HA -0.141 4.281 4.480 -0.097 0.000 0.263 61 M C 2.221 178.589 176.300 0.114 0.000 1.065 61 M CA 1.459 56.797 55.300 0.063 0.000 1.122 61 M CB -0.173 32.416 32.600 -0.019 0.000 1.365 61 M HN 0.148 8.438 8.290 -0.000 0.000 0.411 62 Q N -0.318 119.471 119.800 -0.018 0.000 2.061 62 Q HA -0.220 4.061 4.340 -0.097 0.000 0.204 62 Q C 2.000 178.058 176.000 0.096 0.000 0.984 62 Q CA 1.998 57.739 55.803 -0.104 0.000 0.846 62 Q CB -0.342 28.045 28.738 -0.585 0.000 0.902 62 Q HN 0.643 8.913 8.270 -0.000 0.000 0.421 63 E N -0.162 120.074 120.200 0.059 0.000 2.085 63 E HA -0.232 4.059 4.350 -0.097 0.000 0.194 63 E C 1.617 178.313 176.600 0.160 0.000 0.994 63 E CA 1.126 57.581 56.400 0.093 0.000 0.801 63 E CB -0.259 29.475 29.700 0.056 0.000 0.743 63 E HN 0.442 8.802 8.360 -0.000 0.000 0.453 64 W N 1.539 122.849 121.300 0.016 0.000 2.358 64 W HA -0.151 4.478 4.660 -0.051 0.000 0.303 64 W C 1.837 178.373 176.519 0.029 0.000 1.208 64 W CA 1.248 58.594 57.345 0.001 0.000 1.274 64 W CB -0.169 29.270 29.460 -0.034 0.000 1.138 64 W HN -0.046 8.134 8.180 -0.000 0.000 0.515 65 L N 0.619 122.051 121.223 0.349 0.000 2.201 65 L HA -0.181 4.100 4.340 -0.097 0.000 0.212 65 L C 2.497 179.453 176.870 0.143 0.000 1.105 65 L CA 1.965 56.965 54.840 0.267 0.000 0.775 65 L CB -0.791 41.473 42.059 0.341 0.000 0.913 65 L HN 0.220 8.450 8.230 -0.000 0.000 0.440 66 E N -1.747 118.545 120.200 0.154 0.000 2.415 66 E HA -0.036 4.255 4.350 -0.097 0.000 0.197 66 E C 1.348 177.938 176.600 -0.017 0.000 1.007 66 E CA 0.959 57.416 56.400 0.095 0.000 0.890 66 E CB 0.143 29.956 29.700 0.187 0.000 0.891 66 E HN 0.250 8.610 8.360 -0.000 0.000 0.496 67 T N -0.220 114.290 114.554 -0.073 0.000 3.026 67 T HA 0.171 4.462 4.350 -0.097 0.000 0.245 67 T C 1.639 176.205 174.700 -0.224 0.000 1.004 67 T CA 0.374 62.404 62.100 -0.117 0.000 1.069 67 T CB 0.522 69.352 68.868 -0.064 0.000 1.005 67 T HN 0.054 8.294 8.240 -0.000 0.000 0.472 68 R N 0.277 120.528 120.500 -0.415 0.000 2.411 68 R HA 0.467 4.749 4.340 -0.097 0.000 0.176 68 R C 1.276 177.086 176.300 -0.817 0.000 1.072 68 R CA 1.023 56.781 56.100 -0.570 0.000 1.132 68 R CB -0.088 29.838 30.300 -0.623 0.000 1.203 68 R HN 0.374 8.644 8.270 -0.000 0.000 0.537 69 G N 0.747 108.583 108.800 -1.606 0.000 2.641 69 G HA2 -0.344 3.558 3.960 -0.097 0.000 0.254 69 G HA3 -0.344 3.558 3.960 -0.097 0.000 0.254 69 G C -0.349 173.890 174.900 -1.101 0.000 1.315 69 G CA 0.043 44.133 45.100 -1.683 0.000 0.907 69 G HN 0.680 8.970 8.290 -0.000 0.000 0.572 70 S N 0.323 115.519 115.700 -0.840 0.000 2.593 70 S HA 0.532 4.944 4.470 -0.097 0.000 0.269 70 S C -0.966 173.400 174.600 -0.391 0.000 1.334 70 S CA -0.206 57.629 58.200 -0.609 0.000 1.015 70 S CB 1.664 64.575 63.200 -0.482 0.000 0.912 70 S HN 0.520 8.830 8.310 -0.000 0.000 0.541 71 P HA -0.118 4.302 4.420 -0.000 0.000 0.216 71 P C 0.934 178.184 177.300 -0.082 0.000 1.154 71 P CA 1.352 64.348 63.100 -0.174 0.000 0.865 71 P CB 0.086 31.711 31.700 -0.125 0.000 0.789 72 K N -0.489 119.889 120.400 -0.037 0.000 2.404 72 K HA 0.137 4.398 4.320 -0.097 0.000 0.194 72 K C 0.807 177.441 176.600 0.056 0.000 1.023 72 K CA 0.243 56.549 56.287 0.031 0.000 1.094 72 K CB -0.357 32.190 32.500 0.079 0.000 0.841 72 K HN 0.268 8.518 8.250 -0.000 0.000 0.523 73 S N 0.337 116.066 115.700 0.048 0.000 2.603 73 S HA 0.168 4.579 4.470 -0.097 0.000 0.268 73 S C -0.354 174.307 174.600 0.101 0.000 1.317 73 S CA -0.520 57.753 58.200 0.122 0.000 1.012 73 S CB 0.961 64.314 63.200 0.255 0.000 0.926 73 S HN 0.380 8.691 8.310 -0.000 0.000 0.539 74 H N 0.504 119.593 119.070 0.031 0.000 2.727 74 H HA 0.554 5.052 4.556 -0.096 0.000 0.330 74 H C -1.140 174.194 175.328 0.009 0.000 0.986 74 H CA -0.697 55.356 56.048 0.008 0.000 1.251 74 H CB 0.613 30.375 29.762 0.001 0.000 1.493 74 H HN 0.658 8.938 8.280 -0.000 0.000 0.515 75 I N 5.376 125.721 120.570 -0.376 0.000 2.304 75 I HA 0.086 4.197 4.170 -0.097 0.000 0.291 75 I C 0.268 176.285 176.117 -0.167 0.000 1.018 75 I CA -0.297 60.898 61.300 -0.174 0.000 1.260 75 I CB 1.401 39.324 38.000 -0.127 0.000 1.390 75 I HN 0.746 8.956 8.210 -0.000 0.000 0.475 76 D N 4.082 124.500 120.400 0.030 0.000 2.162 76 D HA 0.013 4.595 4.640 -0.097 0.000 0.205 76 D C 0.510 176.818 176.300 0.013 0.000 0.964 76 D CA 1.331 55.372 54.000 0.069 0.000 0.847 76 D CB 0.309 41.175 40.800 0.111 0.000 0.988 76 D HN 0.281 8.651 8.370 -0.000 0.000 0.480 77 K N -0.694 119.729 120.400 0.037 0.000 2.572 77 K HA 0.586 4.847 4.320 -0.097 0.000 0.263 77 K C -2.017 174.623 176.600 0.067 0.000 0.932 77 K CA -0.533 55.755 56.287 0.002 0.000 0.838 77 K CB 2.074 34.492 32.500 -0.137 0.000 1.366 77 K HN -0.126 8.124 8.250 -0.000 0.000 0.425 78 A N 3.348 126.157 122.820 -0.019 0.000 2.319 78 A HA 0.640 4.902 4.320 -0.097 0.000 0.310 78 A C -1.261 176.124 177.584 -0.332 0.000 1.152 78 A CA -0.767 51.169 52.037 -0.169 0.000 0.783 78 A CB 0.604 19.475 19.000 -0.215 0.000 1.184 78 A HN 0.615 8.765 8.150 -0.000 0.000 0.474 79 N N 1.308 119.822 118.700 -0.310 0.000 2.421 79 N HA 0.654 5.336 4.740 -0.097 0.000 0.285 79 N C -1.477 173.763 175.510 -0.450 0.000 1.027 79 N CA 0.094 53.001 53.050 -0.239 0.000 0.918 79 N CB 0.997 39.484 38.487 0.000 0.000 1.152 79 N HN 0.459 8.839 8.380 -0.000 0.000 0.485 80 F N 0.946 120.962 119.950 0.111 0.000 2.495 80 F HA 0.464 4.931 4.527 -0.100 0.000 0.327 80 F C 0.711 176.557 175.800 0.077 0.000 1.103 80 F CA -0.853 57.211 58.000 0.107 0.000 0.949 80 F CB 1.415 40.471 39.000 0.094 0.000 1.142 80 F HN 0.515 8.815 8.300 -0.000 0.000 0.457 81 N N -0.575 118.271 118.700 0.244 0.000 3.039 81 N HA 0.373 5.055 4.740 -0.097 0.000 0.257 81 N C -1.141 174.447 175.510 0.130 0.000 1.497 81 N CA -0.989 52.154 53.050 0.154 0.000 0.861 81 N CB 1.219 39.767 38.487 0.102 0.000 1.479 81 N HN 0.414 8.794 8.380 -0.000 0.000 0.547 82 N N -0.487 118.271 118.700 0.096 0.000 2.735 82 N HA -0.211 4.470 4.740 -0.097 0.000 0.248 82 N C -1.054 174.507 175.510 0.085 0.000 1.083 82 N CA 1.048 54.148 53.050 0.082 0.000 0.703 82 N CB -1.134 37.401 38.487 0.080 0.000 1.005 82 N HN 0.788 9.168 8.380 -0.000 0.000 0.550 83 E N 1.410 121.660 120.200 0.084 0.000 2.376 83 E HA 0.137 4.429 4.350 -0.097 0.000 0.266 83 E C 0.148 176.781 176.600 0.054 0.000 1.009 83 E CA 0.060 56.501 56.400 0.069 0.000 0.902 83 E CB 0.469 30.201 29.700 0.053 0.000 0.972 83 E HN 0.308 8.668 8.360 -0.000 0.000 0.439 84 K N 1.457 121.888 120.400 0.053 0.000 2.546 84 K HA 0.361 4.623 4.320 -0.097 0.000 0.264 84 K C -1.259 175.365 176.600 0.040 0.000 0.937 84 K CA -1.005 55.309 56.287 0.044 0.000 0.833 84 K CB 1.485 34.013 32.500 0.047 0.000 1.378 84 K HN 0.192 8.442 8.250 -0.000 0.000 0.432 85 V N 3.631 123.564 119.914 0.032 0.000 2.655 85 V HA 0.174 4.236 4.120 -0.097 0.000 0.300 85 V C 0.508 176.620 176.094 0.030 0.000 1.044 85 V CA -0.126 62.191 62.300 0.029 0.000 1.095 85 V CB 0.084 31.920 31.823 0.022 0.000 0.952 85 V HN 0.754 8.944 8.190 -0.000 0.000 0.485 86 I N 2.569 123.158 120.570 0.032 0.000 2.740 86 I HA 0.491 4.602 4.170 -0.097 0.000 0.303 86 I C 0.478 176.609 176.117 0.023 0.000 1.044 86 I CA -0.798 60.519 61.300 0.029 0.000 1.064 86 I CB 2.116 40.139 38.000 0.038 0.000 1.249 86 I HN 0.356 8.566 8.210 -0.000 0.000 0.433 87 L N 2.139 123.371 121.223 0.016 0.000 2.209 87 L HA 0.168 4.450 4.340 -0.097 0.000 0.207 87 L C 0.778 177.655 176.870 0.012 0.000 1.094 87 L CA 0.959 55.806 54.840 0.012 0.000 0.790 87 L CB -0.337 41.727 42.059 0.007 0.000 0.932 87 L HN 0.768 8.998 8.230 -0.000 0.000 0.447 88 K N -0.734 119.673 120.400 0.010 0.000 2.533 88 K HA 0.450 4.712 4.320 -0.097 0.000 0.272 88 K C -0.939 175.669 176.600 0.014 0.000 0.985 88 K CA -0.906 55.388 56.287 0.012 0.000 0.876 88 K CB 1.534 34.036 32.500 0.004 0.000 1.452 88 K HN -0.193 8.057 8.250 -0.000 0.000 0.439 89 L N 1.663 122.901 121.223 0.025 0.000 2.485 89 L HA 0.034 4.316 4.340 -0.097 0.000 0.275 89 L C 0.325 177.181 176.870 -0.025 0.000 1.207 89 L CA -0.074 54.790 54.840 0.041 0.000 0.855 89 L CB 0.270 42.374 42.059 0.075 0.000 1.114 89 L HN 0.747 8.977 8.230 -0.000 0.000 0.485 90 D N 0.938 121.279 120.400 -0.097 0.000 2.339 90 D HA 0.086 4.667 4.640 -0.097 0.000 0.217 90 D C -0.556 175.375 176.300 -0.614 0.000 1.050 90 D CA 0.769 54.538 54.000 -0.384 0.000 0.856 90 D CB 0.311 40.766 40.800 -0.574 0.000 0.922 90 D HN 0.309 8.679 8.370 -0.000 0.000 0.518 91 Y N -0.806 119.513 120.300 0.031 0.000 2.581 91 Y HA 0.213 4.706 4.550 -0.095 0.000 0.345 91 Y C 0.975 176.891 175.900 0.027 0.000 1.036 91 Y CA -1.010 57.107 58.100 0.027 0.000 1.042 91 Y CB 1.676 40.154 38.460 0.031 0.000 1.289 91 Y HN -0.277 8.003 8.280 -0.000 0.000 0.471 92 S N -1.466 114.345 115.700 0.186 0.000 2.578 92 S HA 0.325 4.737 4.470 -0.097 0.000 0.231 92 S C -0.479 174.190 174.600 0.115 0.000 0.994 92 S CA -0.017 58.254 58.200 0.118 0.000 0.956 92 S CB 0.267 63.512 63.200 0.075 0.000 0.870 92 S HN 0.695 9.005 8.310 -0.000 0.000 0.494 93 D N -0.282 120.201 120.400 0.137 0.000 2.713 93 D HA 0.429 5.011 4.640 -0.097 0.000 0.306 93 D C -2.148 174.221 176.300 0.115 0.000 1.299 93 D CA -0.752 53.323 54.000 0.124 0.000 0.823 93 D CB 1.112 41.976 40.800 0.107 0.000 1.353 93 D HN 0.024 8.394 8.370 -0.000 0.000 0.447 94 F N 2.105 122.075 119.950 0.033 0.000 2.347 94 F HA 0.403 4.884 4.527 -0.077 0.000 0.366 94 F C -0.245 175.581 175.800 0.043 0.000 1.107 94 F CA -0.312 57.698 58.000 0.017 0.000 1.058 94 F CB 0.820 39.813 39.000 -0.012 0.000 1.236 94 F HN 0.010 8.310 8.300 -0.000 0.000 0.456 95 Q N 5.900 125.770 119.800 0.116 0.000 2.245 95 Q HA 0.449 4.730 4.340 -0.097 0.000 0.256 95 Q C -0.490 175.661 176.000 0.251 0.000 0.942 95 Q CA -0.718 55.184 55.803 0.166 0.000 0.896 95 Q CB 2.871 31.658 28.738 0.081 0.000 1.272 95 Q HN 0.644 8.914 8.270 -0.000 0.000 0.442 96 I N 1.806 122.509 120.570 0.221 0.000 2.325 96 I HA 0.131 4.243 4.170 -0.097 0.000 0.291 96 I C -0.054 176.154 176.117 0.152 0.000 1.019 96 I CA -0.640 60.791 61.300 0.218 0.000 1.302 96 I CB 1.138 39.249 38.000 0.185 0.000 1.401 96 I HN 0.131 8.341 8.210 -0.000 0.000 0.485 97 V N 7.989 128.001 119.914 0.163 0.000 2.427 97 V HA 0.128 4.190 4.120 -0.097 0.000 0.268 97 V C 0.748 176.886 176.094 0.074 0.000 1.046 97 V CA -0.612 61.734 62.300 0.077 0.000 0.970 97 V CB 0.461 32.305 31.823 0.035 0.000 1.001 97 V HN 0.692 8.882 8.190 -0.000 0.000 0.476 98 K N 0.000 120.427 120.400 0.045 0.000 2.780 98 K HA 0.000 4.262 4.320 -0.097 0.000 0.191 98 K CA 0.000 56.311 56.287 0.041 0.000 0.838 98 K CB 0.000 32.515 32.500 0.025 0.000 1.064 98 K HN 0.000 8.250 8.250 -0.000 0.000 0.543