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 2wy2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEELEEVVMG LIINSGQARS LAYAALKQAK QGDFAAAKAM MDQSRMALNE DATA SEQUENCE AHLVQTKLIE GDAGEGKMKV SLVLVHAQLH LMTSMLAREL ITELIELHEK DATA SEQUENCE LKA 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 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 E N 0.291 120.480 120.200 -0.018 0.000 2.223 2 E HA -0.550 3.788 4.350 -0.020 0.000 0.249 2 E C 1.864 178.451 176.600 -0.022 0.000 1.008 2 E CA 3.972 60.360 56.400 -0.019 0.000 0.975 2 E CB -0.372 29.319 29.700 -0.015 0.000 0.901 2 E HN 0.497 8.847 8.360 -0.015 0.000 0.537 3 E N -0.920 119.268 120.200 -0.020 0.000 2.015 3 E HA -0.270 4.067 4.350 -0.022 0.000 0.191 3 E C 2.511 179.096 176.600 -0.026 0.000 0.991 3 E CA 3.291 59.678 56.400 -0.021 0.000 0.802 3 E CB -0.421 29.269 29.700 -0.016 0.000 0.759 3 E HN 0.072 8.422 8.360 -0.016 0.000 0.447 4 L N -1.453 119.755 121.223 -0.024 0.000 2.064 4 L HA -0.424 3.900 4.340 -0.026 0.000 0.216 4 L C 2.424 179.270 176.870 -0.040 0.000 1.077 4 L CA 2.896 57.720 54.840 -0.027 0.000 0.766 4 L CB -0.772 41.275 42.059 -0.021 0.000 0.890 4 L HN -0.101 8.118 8.230 -0.020 0.000 0.435 5 E N -0.923 119.252 120.200 -0.042 0.000 2.046 5 E HA -0.366 3.941 4.350 -0.072 0.000 0.190 5 E C 2.224 178.783 176.600 -0.068 0.000 0.982 5 E CA 3.264 59.629 56.400 -0.059 0.000 0.800 5 E CB -0.153 29.517 29.700 -0.050 0.000 0.756 5 E HN 0.742 8.945 8.360 -0.034 0.137 0.449 6 E N -0.039 120.130 120.200 -0.052 0.000 2.150 6 E HA -0.260 4.056 4.350 -0.057 0.000 0.193 6 E C 2.524 179.093 176.600 -0.051 0.000 0.985 6 E CA 2.758 59.129 56.400 -0.050 0.000 0.814 6 E CB 0.050 29.728 29.700 -0.036 0.000 0.752 6 E HN -0.451 7.816 8.360 -0.042 0.068 0.466 7 V N 0.690 120.577 119.914 -0.045 0.000 2.358 7 V HA -0.400 3.700 4.120 -0.034 0.000 0.246 7 V C 1.943 178.005 176.094 -0.053 0.000 1.047 7 V CA 4.504 66.780 62.300 -0.040 0.000 1.035 7 V CB -0.418 31.386 31.823 -0.031 0.000 0.658 7 V HN 0.851 8.797 8.190 -0.041 0.219 0.452 8 V N 0.612 120.483 119.914 -0.071 0.000 2.343 8 V HA -0.541 3.535 4.120 -0.073 0.000 0.247 8 V C 1.767 177.779 176.094 -0.137 0.000 1.051 8 V CA 4.455 66.694 62.300 -0.101 0.000 1.036 8 V CB -0.639 31.104 31.823 -0.134 0.000 0.654 8 V HN -0.018 8.029 8.190 -0.068 0.102 0.451 9 M N -0.744 118.774 119.600 -0.136 0.000 2.108 9 M HA -0.470 3.900 4.480 -0.183 0.000 0.261 9 M C 2.295 178.539 176.300 -0.094 0.000 1.066 9 M CA 4.583 59.803 55.300 -0.134 0.000 1.107 9 M CB -0.497 32.041 32.600 -0.103 0.000 1.356 9 M HN -0.197 8.022 8.290 -0.119 0.000 0.406 10 G N -1.064 107.697 108.800 -0.065 0.000 2.418 10 G HA2 -0.331 3.610 3.960 -0.032 0.000 0.217 10 G HA3 -0.331 3.608 3.960 -0.036 0.000 0.217 10 G C 0.991 175.870 174.900 -0.034 0.000 1.158 10 G CA 2.021 47.096 45.100 -0.041 0.000 0.771 10 G HN -0.193 7.979 8.290 -0.065 0.080 0.545 11 L N 2.042 123.242 121.223 -0.039 0.000 2.046 11 L HA -0.414 3.926 4.340 0.000 0.000 0.208 11 L C 2.088 178.947 176.870 -0.019 0.000 1.077 11 L CA 3.349 58.178 54.840 -0.018 0.000 0.747 11 L CB -0.251 41.799 42.059 -0.015 0.000 0.896 11 L HN 0.212 8.230 8.230 -0.050 0.182 0.432 12 I N -0.184 120.334 120.570 -0.086 0.000 2.179 12 I HA -0.357 3.728 4.170 -0.142 0.000 0.242 12 I C 2.829 178.913 176.117 -0.054 0.000 1.088 12 I CA 2.354 63.558 61.300 -0.160 0.000 1.357 12 I CB -1.452 36.345 38.000 -0.339 0.000 1.051 12 I HN 0.627 8.657 8.210 -0.112 0.113 0.409 13 I N 0.019 120.561 120.570 -0.048 0.000 2.179 13 I HA -0.549 3.619 4.170 -0.003 0.000 0.242 13 I C 2.139 178.266 176.117 0.016 0.000 1.088 13 I CA 3.186 64.479 61.300 -0.012 0.000 1.357 13 I CB -1.548 36.441 38.000 -0.020 0.000 1.051 13 I HN 0.502 8.671 8.210 -0.069 0.000 0.409 14 N N 0.856 119.564 118.700 0.014 0.000 2.069 14 N HA -0.301 4.455 4.740 0.026 0.000 0.191 14 N C 2.457 177.998 175.510 0.051 0.000 1.031 14 N CA 3.133 56.201 53.050 0.029 0.000 0.852 14 N CB -0.124 38.378 38.487 0.025 0.000 1.018 14 N HN 0.382 8.583 8.380 -0.000 0.179 0.423 15 S N -0.202 115.540 115.700 0.070 0.000 2.370 15 S HA -0.331 4.193 4.470 0.090 0.000 0.226 15 S C 2.029 176.694 174.600 0.108 0.000 1.033 15 S CA 3.431 61.694 58.200 0.104 0.000 1.011 15 S CB -0.194 63.105 63.200 0.165 0.000 0.852 15 S HN 0.545 8.773 8.310 0.058 0.117 0.457 16 G N 1.401 110.269 108.800 0.114 0.000 2.418 16 G HA2 -0.334 3.682 3.960 0.093 0.000 0.217 16 G HA3 -0.334 3.693 3.960 0.112 0.000 0.217 16 G C 0.996 175.935 174.900 0.066 0.000 1.158 16 G CA 1.799 46.958 45.100 0.099 0.000 0.771 16 G HN 0.294 8.468 8.290 0.105 0.179 0.545 17 Q N 2.430 122.262 119.800 0.053 0.000 2.084 17 Q HA -0.355 4.011 4.340 0.043 0.000 0.202 17 Q C 2.153 178.183 176.000 0.051 0.000 0.978 17 Q CA 3.098 58.928 55.803 0.045 0.000 0.844 17 Q CB -0.150 28.608 28.738 0.035 0.000 0.898 17 Q HN 0.331 8.451 8.270 0.051 0.180 0.426 18 A N 0.412 123.264 122.820 0.054 0.000 1.865 18 A HA -0.337 4.012 4.320 0.048 0.000 0.217 18 A C 1.797 179.417 177.584 0.061 0.000 1.191 18 A CA 3.205 55.275 52.037 0.054 0.000 0.623 18 A CB -0.765 18.269 19.000 0.057 0.000 0.826 18 A HN 0.375 8.478 8.150 0.056 0.081 0.444 19 R N -1.804 118.736 120.500 0.065 0.000 2.073 19 R HA -0.414 3.969 4.340 0.072 0.000 0.234 19 R C 1.896 178.251 176.300 0.092 0.000 1.134 19 R CA 3.522 59.665 56.100 0.071 0.000 0.952 19 R CB -0.047 30.286 30.300 0.056 0.000 0.850 19 R HN 0.032 8.342 8.270 0.067 0.000 0.433 20 S N -0.173 115.575 115.700 0.079 0.000 2.365 20 S HA -0.286 4.251 4.470 0.111 0.000 0.225 20 S C 2.257 176.926 174.600 0.116 0.000 1.039 20 S CA 3.620 61.878 58.200 0.097 0.000 1.033 20 S CB -0.466 62.773 63.200 0.065 0.000 0.887 20 S HN -0.055 8.294 8.310 0.065 0.000 0.447 21 L N 0.470 121.739 121.223 0.077 0.000 2.046 21 L HA -0.385 3.985 4.340 0.050 0.000 0.208 21 L C 1.961 178.863 176.870 0.053 0.000 1.077 21 L CA 3.262 58.135 54.840 0.056 0.000 0.747 21 L CB -0.516 41.567 42.059 0.040 0.000 0.896 21 L HN 0.336 8.499 8.230 0.066 0.107 0.432 22 A N -0.289 122.572 122.820 0.068 0.000 1.865 22 A HA -0.416 3.923 4.320 0.032 0.000 0.217 22 A C 1.522 179.144 177.584 0.064 0.000 1.191 22 A CA 3.277 55.349 52.037 0.059 0.000 0.623 22 A CB -0.784 18.258 19.000 0.071 0.000 0.826 22 A HN 0.348 8.467 8.150 0.073 0.076 0.444 23 Y N -0.031 120.268 120.300 -0.002 0.000 2.165 23 Y HA -0.533 4.011 4.550 -0.011 0.000 0.286 23 Y C 1.499 177.386 175.900 -0.022 0.000 1.155 23 Y CA 3.280 61.374 58.100 -0.010 0.000 1.164 23 Y CB -0.064 38.393 38.460 -0.004 0.000 0.978 23 Y HN 0.391 8.808 8.280 0.229 0.000 0.513 24 A N -1.609 121.205 122.820 -0.010 0.000 1.902 24 A HA -0.476 3.746 4.320 -0.164 0.000 0.217 24 A C 1.695 179.183 177.584 -0.160 0.000 1.181 24 A CA 2.972 54.953 52.037 -0.094 0.000 0.623 24 A CB -1.209 17.799 19.000 0.013 0.000 0.818 24 A HN 0.234 8.390 8.150 0.136 0.076 0.443 25 A N -0.540 122.218 122.820 -0.104 0.000 1.908 25 A HA -0.342 3.928 4.320 -0.084 0.000 0.218 25 A C 1.728 179.211 177.584 -0.168 0.000 1.181 25 A CA 2.939 54.917 52.037 -0.098 0.000 0.627 25 A CB -0.600 18.374 19.000 -0.044 0.000 0.818 25 A HN 0.350 8.264 8.150 -0.052 0.205 0.445 26 L N -0.958 120.129 121.223 -0.226 0.000 2.046 26 L HA -0.356 3.827 4.340 -0.261 0.000 0.208 26 L C 1.471 178.098 176.870 -0.405 0.000 1.077 26 L CA 3.011 57.666 54.840 -0.308 0.000 0.747 26 L CB -0.559 41.322 42.059 -0.297 0.000 0.896 26 L HN -0.015 8.013 8.230 -0.202 0.081 0.432 27 K N -1.381 118.730 120.400 -0.480 0.000 2.063 27 K HA -0.518 3.563 4.320 -0.399 0.000 0.208 27 K C 2.216 178.649 176.600 -0.278 0.000 1.048 27 K CA 3.406 59.451 56.287 -0.403 0.000 0.928 27 K CB -0.219 32.041 32.500 -0.400 0.000 0.713 27 K HN -0.007 7.829 8.250 -0.566 0.075 0.442 28 Q N -2.247 117.411 119.800 -0.237 0.000 2.096 28 Q HA -0.294 3.941 4.340 -0.175 0.000 0.204 28 Q C 2.425 178.266 176.000 -0.264 0.000 0.982 28 Q CA 2.715 58.398 55.803 -0.200 0.000 0.850 28 Q CB -0.552 28.097 28.738 -0.148 0.000 0.901 28 Q HN -0.218 7.822 8.270 -0.235 0.089 0.422 29 A N -0.373 122.269 122.820 -0.296 0.000 1.908 29 A HA -0.299 3.755 4.320 -0.443 0.000 0.218 29 A C 2.619 179.967 177.584 -0.394 0.000 1.181 29 A CA 3.023 54.838 52.037 -0.371 0.000 0.627 29 A CB -0.815 17.985 19.000 -0.334 0.000 0.818 29 A HN -0.255 7.635 8.150 -0.273 0.095 0.445 30 K N -1.551 118.632 120.400 -0.363 0.000 2.147 30 K HA -0.298 3.919 4.320 -0.172 0.000 0.205 30 K C 2.129 178.620 176.600 -0.181 0.000 1.049 30 K CA 2.464 58.610 56.287 -0.234 0.000 0.936 30 K CB -0.110 32.273 32.500 -0.195 0.000 0.722 30 K HN -0.239 7.697 8.250 -0.386 0.082 0.446 31 Q N -3.851 115.823 119.800 -0.209 0.000 2.482 31 Q HA -0.035 4.229 4.340 -0.127 0.000 0.209 31 Q C 0.653 176.521 176.000 -0.219 0.000 0.961 31 Q CA 0.138 55.838 55.803 -0.172 0.000 0.945 31 Q CB 0.082 28.731 28.738 -0.148 0.000 1.012 31 Q HN -0.510 7.486 8.270 -0.237 0.131 0.515 32 G N -0.558 108.032 108.800 -0.349 0.000 2.136 32 G HA2 -0.376 3.393 3.960 -0.319 0.000 0.242 32 G HA3 -0.376 3.180 3.960 -0.748 -0.045 0.242 32 G C -0.586 173.937 174.900 -0.628 0.000 0.989 32 G CA -0.008 44.780 45.100 -0.520 0.000 0.682 32 G HN 0.041 7.881 8.290 -0.365 0.230 0.522 33 D N 1.807 121.912 120.400 -0.492 0.000 2.524 33 D HA 0.305 4.805 4.640 -0.232 0.000 0.222 33 D C -0.194 175.931 176.300 -0.291 0.000 1.142 33 D CA -1.908 51.905 54.000 -0.311 0.000 0.973 33 D CB -1.481 39.213 40.800 -0.177 0.000 1.025 33 D HN -0.183 7.888 8.370 -0.426 0.044 0.519 34 F N 2.378 122.314 119.950 -0.023 0.000 2.186 34 F HA -0.487 4.024 4.527 -0.026 0.000 0.299 34 F C 1.762 177.550 175.800 -0.019 0.000 1.090 34 F CA 3.751 61.739 58.000 -0.020 0.000 1.307 34 F CB -0.095 38.900 39.000 -0.007 0.000 1.019 34 F HN -0.669 7.401 8.300 -0.384 0.000 0.489 35 A N -0.164 122.745 122.820 0.149 0.000 1.858 35 A HA -0.385 3.990 4.320 0.091 0.000 0.216 35 A C 1.588 179.195 177.584 0.039 0.000 1.190 35 A CA 3.251 55.337 52.037 0.082 0.000 0.617 35 A CB -1.116 17.917 19.000 0.055 0.000 0.827 35 A HN 0.235 8.453 8.150 0.138 0.015 0.443 36 A N -1.752 121.071 122.820 0.006 0.000 1.930 36 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 36 A C 1.886 179.462 177.584 -0.014 0.000 1.175 36 A CA 2.220 54.249 52.037 -0.014 0.000 0.627 36 A CB -1.015 17.962 19.000 -0.039 0.000 0.815 36 A HN -0.044 8.102 8.150 -0.006 0.000 0.443 37 A N -0.843 121.967 122.820 -0.016 0.000 1.865 37 A HA -0.406 3.889 4.320 -0.043 0.000 0.217 37 A C 1.854 179.450 177.584 0.019 0.000 1.191 37 A CA 3.151 55.180 52.037 -0.013 0.000 0.623 37 A CB -0.848 18.151 19.000 -0.002 0.000 0.826 37 A HN -0.199 7.938 8.150 -0.021 0.000 0.444 38 K N -1.292 119.138 120.400 0.050 0.000 2.044 38 K HA -0.395 3.950 4.320 0.043 0.000 0.210 38 K C 2.142 178.757 176.600 0.025 0.000 1.049 38 K CA 3.242 59.555 56.287 0.043 0.000 0.927 38 K CB -0.028 32.504 32.500 0.054 0.000 0.713 38 K HN -0.026 8.268 8.250 0.074 0.000 0.443 39 A N -1.050 121.782 122.820 0.020 0.000 1.902 39 A HA -0.256 4.073 4.320 0.014 0.000 0.217 39 A C 2.530 180.120 177.584 0.009 0.000 1.181 39 A CA 3.185 55.229 52.037 0.013 0.000 0.623 39 A CB -0.690 18.315 19.000 0.009 0.000 0.818 39 A HN -0.234 7.930 8.150 0.023 0.000 0.443 40 M N -1.819 117.784 119.600 0.004 0.000 2.132 40 M HA -0.327 4.156 4.480 0.005 0.000 0.263 40 M C 2.463 178.768 176.300 0.009 0.000 1.065 40 M CA 2.656 57.957 55.300 0.002 0.000 1.122 40 M CB -0.679 31.915 32.600 -0.010 0.000 1.365 40 M HN -0.112 8.103 8.290 0.002 0.076 0.411 41 M N -0.717 118.889 119.600 0.011 0.000 2.117 41 M HA -0.470 4.020 4.480 0.017 0.000 0.262 41 M C 2.189 178.499 176.300 0.016 0.000 1.065 41 M CA 4.752 60.062 55.300 0.016 0.000 1.114 41 M CB -0.704 31.907 32.600 0.019 0.000 1.361 41 M HN 0.269 8.565 8.290 0.010 0.000 0.408 42 D N -0.309 120.100 120.400 0.015 0.000 2.104 42 D HA -0.295 4.352 4.640 0.012 0.000 0.194 42 D C 2.377 178.685 176.300 0.014 0.000 0.994 42 D CA 3.847 57.855 54.000 0.013 0.000 0.830 42 D CB -0.150 40.657 40.800 0.012 0.000 0.959 42 D HN -0.297 8.081 8.370 0.015 0.000 0.452 43 Q N -0.684 119.125 119.800 0.014 0.000 2.084 43 Q HA -0.329 4.020 4.340 0.015 0.000 0.202 43 Q C 2.686 178.698 176.000 0.020 0.000 0.978 43 Q CA 3.035 58.847 55.803 0.015 0.000 0.844 43 Q CB 0.080 28.826 28.738 0.014 0.000 0.898 43 Q HN -0.443 7.835 8.270 0.013 0.000 0.426 44 S N 0.287 116.000 115.700 0.022 0.000 2.359 44 S HA -0.478 4.010 4.470 0.031 0.000 0.224 44 S C 1.507 176.124 174.600 0.028 0.000 1.035 44 S CA 4.011 62.228 58.200 0.028 0.000 1.018 44 S CB -0.163 63.055 63.200 0.030 0.000 0.876 44 S HN 0.048 8.297 8.310 0.019 0.073 0.448 45 R N 1.185 121.698 120.500 0.022 0.000 2.083 45 R HA -0.354 3.998 4.340 0.020 0.000 0.237 45 R C 2.411 178.722 176.300 0.019 0.000 1.137 45 R CA 3.426 59.537 56.100 0.018 0.000 0.951 45 R CB -0.162 30.145 30.300 0.011 0.000 0.851 45 R HN 0.004 8.286 8.270 0.020 0.000 0.434 46 M N -1.622 117.989 119.600 0.018 0.000 2.117 46 M HA -0.399 4.091 4.480 0.017 0.000 0.262 46 M C 2.034 178.350 176.300 0.027 0.000 1.065 46 M CA 3.762 59.073 55.300 0.019 0.000 1.114 46 M CB -0.132 32.478 32.600 0.016 0.000 1.361 46 M HN -0.160 8.140 8.290 0.017 0.000 0.408 47 A N -0.182 122.655 122.820 0.029 0.000 1.902 47 A HA -0.283 4.055 4.320 0.031 0.000 0.217 47 A C 2.057 179.669 177.584 0.046 0.000 1.181 47 A CA 3.115 55.172 52.037 0.034 0.000 0.623 47 A CB -0.673 18.347 19.000 0.034 0.000 0.818 47 A HN 0.055 8.145 8.150 0.027 0.076 0.443 48 L N -2.586 118.666 121.223 0.049 0.000 2.056 48 L HA -0.487 3.898 4.340 0.076 0.000 0.207 48 L C 1.894 178.816 176.870 0.086 0.000 1.078 48 L CA 3.254 58.135 54.840 0.068 0.000 0.749 48 L CB -0.557 41.537 42.059 0.057 0.000 0.901 48 L HN 0.102 8.283 8.230 0.041 0.074 0.433 49 N N -0.240 118.494 118.700 0.057 0.000 2.069 49 N HA -0.394 4.374 4.740 0.048 0.000 0.191 49 N C 1.911 177.472 175.510 0.085 0.000 1.031 49 N CA 3.585 56.668 53.050 0.055 0.000 0.852 49 N CB -0.339 38.160 38.487 0.020 0.000 1.018 49 N HN 0.315 8.539 8.380 0.040 0.180 0.423 50 E N 0.262 120.499 120.200 0.062 0.000 2.077 50 E HA -0.301 4.081 4.350 0.053 0.000 0.193 50 E C 1.882 178.520 176.600 0.063 0.000 0.989 50 E CA 3.146 59.579 56.400 0.055 0.000 0.800 50 E CB 0.019 29.741 29.700 0.037 0.000 0.746 50 E HN -0.145 8.245 8.360 0.050 0.000 0.452 51 A N -0.966 121.896 122.820 0.070 0.000 1.877 51 A HA -0.289 4.054 4.320 0.038 0.000 0.216 51 A C 1.877 179.503 177.584 0.070 0.000 1.186 51 A CA 3.231 55.305 52.037 0.061 0.000 0.620 51 A CB -1.207 17.832 19.000 0.065 0.000 0.822 51 A HN -0.189 7.930 8.150 0.070 0.073 0.443 52 H N 0.296 119.379 119.070 0.022 0.000 2.353 52 H HA -0.249 4.321 4.556 0.025 0.000 0.300 52 H C 2.421 177.759 175.328 0.017 0.000 1.090 52 H CA 4.082 60.142 56.048 0.021 0.000 1.327 52 H CB 0.336 30.110 29.762 0.020 0.000 1.383 52 H HN 0.377 8.661 8.280 0.204 0.119 0.508 53 L N -1.511 119.819 121.223 0.178 0.000 2.046 53 L HA -0.329 4.116 4.340 0.176 0.000 0.208 53 L C 2.522 179.405 176.870 0.022 0.000 1.077 53 L CA 3.282 58.193 54.840 0.117 0.000 0.747 53 L CB -0.116 41.997 42.059 0.090 0.000 0.896 53 L HN 0.123 8.389 8.230 0.188 0.076 0.432 54 V N -1.023 118.896 119.914 0.008 0.000 2.343 54 V HA -0.550 3.567 4.120 -0.006 0.000 0.247 54 V C 2.008 178.075 176.094 -0.046 0.000 1.051 54 V CA 4.017 66.310 62.300 -0.012 0.000 1.036 54 V CB -0.475 31.344 31.823 -0.005 0.000 0.654 54 V HN -0.380 7.827 8.190 0.027 0.000 0.451 55 Q N -0.814 118.933 119.800 -0.088 0.000 2.084 55 Q HA -0.359 3.933 4.340 -0.079 0.000 0.202 55 Q C 2.304 178.216 176.000 -0.147 0.000 0.978 55 Q CA 3.522 59.248 55.803 -0.128 0.000 0.844 55 Q CB -0.213 28.413 28.738 -0.187 0.000 0.898 55 Q HN 0.056 8.205 8.270 -0.084 0.071 0.426 56 T N 1.848 116.286 114.554 -0.193 0.000 2.665 56 T HA -0.494 3.775 4.350 -0.136 0.000 0.268 56 T C 1.836 176.507 174.700 -0.048 0.000 1.035 56 T CA 4.502 66.534 62.100 -0.114 0.000 1.151 56 T CB -0.681 68.170 68.868 -0.028 0.000 0.862 56 T HN 0.238 8.157 8.240 -0.235 0.180 0.438 57 K N 2.482 122.863 120.400 -0.032 0.000 2.097 57 K HA -0.225 4.090 4.320 -0.009 0.000 0.206 57 K C 2.413 179.000 176.600 -0.022 0.000 1.049 57 K CA 3.261 59.538 56.287 -0.017 0.000 0.933 57 K CB -0.299 32.195 32.500 -0.010 0.000 0.717 57 K HN -0.677 7.553 8.250 -0.034 0.000 0.442 58 L N -2.729 118.475 121.223 -0.032 0.000 2.362 58 L HA -0.246 4.082 4.340 -0.020 0.000 0.219 58 L C 1.699 178.553 176.870 -0.025 0.000 1.134 58 L CA 2.524 57.347 54.840 -0.027 0.000 0.807 58 L CB -0.063 41.978 42.059 -0.031 0.000 0.927 58 L HN -0.407 7.699 8.230 -0.042 0.098 0.447 59 I N -1.836 118.714 120.570 -0.033 0.000 2.867 59 I HA -0.320 3.839 4.170 -0.019 0.000 0.265 59 I C 2.220 178.329 176.117 -0.013 0.000 1.162 59 I CA 2.358 63.643 61.300 -0.024 0.000 1.471 59 I CB 0.164 38.143 38.000 -0.035 0.000 1.123 59 I HN -0.091 7.924 8.210 -0.044 0.169 0.440 60 E N 1.456 121.649 120.200 -0.012 0.000 2.106 60 E HA -0.227 4.122 4.350 -0.001 0.000 0.192 60 E C 1.330 177.928 176.600 -0.003 0.000 0.984 60 E CA 2.762 59.160 56.400 -0.004 0.000 0.806 60 E CB 0.376 30.076 29.700 -0.001 0.000 0.750 60 E HN 0.124 8.474 8.360 -0.017 0.000 0.458 61 G N -1.213 107.584 108.800 -0.005 0.000 3.820 61 G HA2 0.305 4.262 3.960 -0.004 0.000 0.293 61 G HA3 0.305 4.263 3.960 -0.002 0.000 0.293 61 G C -0.680 174.217 174.900 -0.005 0.000 1.152 61 G CA -1.061 44.036 45.100 -0.004 0.000 0.921 61 G HN -0.562 7.723 8.290 -0.008 0.000 0.544 62 D N -1.191 119.206 120.400 -0.005 0.000 2.378 62 D HA -0.202 4.435 4.640 -0.006 0.000 0.222 62 D C -0.217 176.082 176.300 -0.002 0.000 0.980 62 D CA 0.280 54.277 54.000 -0.004 0.000 0.907 62 D CB -0.428 40.370 40.800 -0.004 0.000 0.899 62 D HN -0.732 7.474 8.370 -0.005 0.161 0.527 63 A N -2.541 120.277 122.820 -0.002 0.000 2.259 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.278 63 A C -0.133 177.451 177.584 -0.001 0.000 1.107 63 A CA -0.194 51.843 52.037 -0.001 0.000 0.828 63 A CB 1.301 20.301 19.000 -0.000 0.000 1.111 63 A HN -0.609 7.456 8.150 -0.002 0.083 0.498 64 G N 0.051 108.851 108.800 -0.001 0.000 3.435 64 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.197 64 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.197 64 G C 1.047 175.946 174.900 -0.001 0.000 1.497 64 G CA 0.051 45.150 45.100 -0.001 0.000 1.043 64 G HN 0.248 8.538 8.290 -0.000 0.000 0.466 65 E N 2.543 122.742 120.200 -0.001 0.000 2.106 65 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 65 E C 0.390 176.990 176.600 0.000 0.000 0.984 65 E CA 1.140 57.540 56.400 -0.001 0.000 0.806 65 E CB 0.382 30.082 29.700 -0.000 0.000 0.750 65 E HN 0.425 8.784 8.360 -0.001 0.000 0.458 66 G N -3.983 104.817 108.800 0.001 0.000 2.608 66 G HA2 0.077 4.038 3.960 0.001 0.000 0.291 66 G HA3 0.077 4.037 3.960 0.001 0.000 0.291 66 G C -0.658 174.242 174.900 0.001 0.000 1.425 66 G CA -0.421 44.679 45.100 0.001 0.000 0.787 66 G HN -0.607 7.683 8.290 0.000 0.000 0.484 67 K N -0.431 119.970 120.400 0.001 0.000 1.975 67 K HA -0.149 4.171 4.320 0.001 0.000 0.217 67 K C 1.804 178.405 176.600 0.002 0.000 1.037 67 K CA 1.850 58.138 56.287 0.001 0.000 0.971 67 K CB 0.025 32.526 32.500 0.001 0.000 0.749 67 K HN 0.277 8.528 8.250 0.001 0.000 0.444 68 M N -0.684 118.917 119.600 0.002 0.000 2.175 68 M HA -0.074 4.407 4.480 0.002 0.000 0.264 68 M C 0.708 177.009 176.300 0.003 0.000 1.063 68 M CA 1.048 56.349 55.300 0.002 0.000 1.119 68 M CB -0.477 32.124 32.600 0.002 0.000 1.377 68 M HN -0.306 7.985 8.290 0.002 0.000 0.415 69 K N -0.444 119.958 120.400 0.003 0.000 2.258 69 K HA 0.037 4.359 4.320 0.004 0.000 0.264 69 K C -0.709 175.893 176.600 0.003 0.000 1.007 69 K CA -0.192 56.097 56.287 0.003 0.000 0.941 69 K CB 0.575 33.077 32.500 0.003 0.000 0.966 69 K HN -0.480 7.772 8.250 0.002 0.000 0.480 70 V N -4.376 115.540 119.914 0.004 0.000 3.158 70 V HA 0.420 4.660 4.120 0.002 -0.119 0.311 70 V C -0.512 175.585 176.094 0.005 0.000 1.181 70 V CA -2.871 59.431 62.300 0.004 0.000 1.054 70 V CB 2.858 34.683 31.823 0.003 0.000 1.085 70 V HN -0.210 7.983 8.190 0.005 0.000 0.446 71 S N -0.264 115.439 115.700 0.004 0.000 2.546 71 S HA -0.114 4.359 4.470 0.005 0.000 0.290 71 S C 2.080 176.688 174.600 0.013 0.000 1.290 71 S CA 0.695 58.898 58.200 0.006 0.000 1.069 71 S CB 0.593 63.794 63.200 0.002 0.000 0.846 71 S HN 0.143 8.454 8.310 0.002 0.000 0.495 72 L N 7.449 128.682 121.223 0.017 0.000 2.056 72 L HA -0.224 4.131 4.340 0.025 0.000 0.207 72 L C 1.909 178.808 176.870 0.048 0.000 1.078 72 L CA 2.593 57.450 54.840 0.028 0.000 0.749 72 L CB -0.097 41.979 42.059 0.028 0.000 0.901 72 L HN 0.666 8.904 8.230 0.013 0.000 0.433 73 V N -3.276 116.665 119.914 0.044 0.000 2.867 73 V HA -0.362 3.829 4.120 0.118 0.000 0.260 73 V C 0.730 176.868 176.094 0.073 0.000 1.099 73 V CA 2.319 64.658 62.300 0.065 0.000 1.122 73 V CB -0.752 31.076 31.823 0.008 0.000 0.708 73 V HN -0.197 8.009 8.190 0.026 0.000 0.490 74 L N -0.479 120.769 121.223 0.042 0.000 2.043 74 L HA -0.343 4.010 4.340 0.021 0.000 0.212 74 L C 1.442 178.341 176.870 0.050 0.000 1.075 74 L CA 3.098 57.956 54.840 0.031 0.000 0.752 74 L CB -0.584 41.484 42.059 0.014 0.000 0.891 74 L HN -0.739 7.347 8.230 0.031 0.163 0.432 75 V N -1.406 118.543 119.914 0.058 0.000 2.358 75 V HA -0.432 3.709 4.120 0.035 0.000 0.246 75 V C 1.890 178.036 176.094 0.087 0.000 1.047 75 V CA 3.618 65.949 62.300 0.052 0.000 1.035 75 V CB -1.077 30.765 31.823 0.031 0.000 0.658 75 V HN -0.549 7.665 8.190 0.054 0.009 0.452 76 H N 1.293 120.384 119.070 0.035 0.000 2.319 76 H HA -0.437 4.178 4.556 0.099 0.000 0.299 76 H C 1.834 177.207 175.328 0.075 0.000 1.092 76 H CA 4.102 60.185 56.048 0.058 0.000 1.302 76 H CB 0.009 29.778 29.762 0.012 0.000 1.373 76 H HN -0.587 7.728 8.280 0.197 0.084 0.497 77 A N -2.037 120.912 122.820 0.214 0.000 1.898 77 A HA -0.319 4.089 4.320 0.146 0.000 0.216 77 A C 1.848 179.505 177.584 0.122 0.000 1.181 77 A CA 3.216 55.333 52.037 0.134 0.000 0.620 77 A CB -0.750 18.279 19.000 0.049 0.000 0.819 77 A HN 0.083 8.337 8.150 0.172 0.000 0.442 78 Q N 0.443 120.294 119.800 0.084 0.000 2.050 78 Q HA -0.257 4.311 4.340 0.036 -0.207 0.202 78 Q C 2.399 178.438 176.000 0.066 0.000 0.980 78 Q CA 2.822 58.657 55.803 0.053 0.000 0.840 78 Q CB 0.212 28.967 28.738 0.029 0.000 0.898 78 Q HN -0.138 8.107 8.270 0.080 0.073 0.424 79 L N -0.251 121.013 121.223 0.067 0.000 2.012 79 L HA -0.421 3.916 4.340 -0.004 0.000 0.210 79 L C 1.874 178.757 176.870 0.022 0.000 1.073 79 L CA 3.409 58.262 54.840 0.022 0.000 0.748 79 L CB -0.465 41.581 42.059 -0.021 0.000 0.891 79 L HN 0.679 8.831 8.230 0.074 0.122 0.431 80 H N -0.545 118.540 119.070 0.026 0.000 2.326 80 H HA -0.169 4.404 4.556 0.028 0.000 0.301 80 H C 2.813 178.166 175.328 0.041 0.000 1.081 80 H CA 4.305 60.379 56.048 0.043 0.000 1.334 80 H CB 0.527 30.341 29.762 0.088 0.000 1.385 80 H HN -0.562 7.920 8.280 0.338 0.000 0.504 81 L N -0.610 120.711 121.223 0.165 0.000 2.046 81 L HA -0.431 3.979 4.340 0.116 0.000 0.208 81 L C 2.274 179.194 176.870 0.084 0.000 1.077 81 L CA 3.591 58.499 54.840 0.112 0.000 0.747 81 L CB -0.239 41.876 42.059 0.092 0.000 0.896 81 L HN 0.488 8.722 8.230 0.185 0.107 0.432 82 M N -2.052 117.587 119.600 0.065 0.000 2.117 82 M HA -0.398 4.121 4.480 0.066 0.000 0.262 82 M C 2.315 178.629 176.300 0.024 0.000 1.065 82 M CA 2.631 57.959 55.300 0.048 0.000 1.114 82 M CB -1.263 31.357 32.600 0.032 0.000 1.361 82 M HN 0.730 8.942 8.290 0.065 0.117 0.408 83 T N -0.283 114.269 114.554 -0.004 0.000 2.708 83 T HA -0.351 3.985 4.350 -0.024 0.000 0.266 83 T C 2.316 177.013 174.700 -0.004 0.000 1.037 83 T CA 4.003 66.086 62.100 -0.029 0.000 1.146 83 T CB -1.089 67.720 68.868 -0.098 0.000 0.865 83 T HN -0.086 8.149 8.240 -0.009 0.000 0.435 84 S N 3.303 119.012 115.700 0.016 0.000 2.356 84 S HA -0.300 4.187 4.470 0.030 0.000 0.223 84 S C 1.817 176.443 174.600 0.043 0.000 1.032 84 S CA 4.520 62.743 58.200 0.038 0.000 1.005 84 S CB -0.268 62.971 63.200 0.065 0.000 0.867 84 S HN -0.004 8.318 8.310 0.020 0.000 0.449 85 M N 2.377 122.006 119.600 0.050 0.000 2.080 85 M HA -0.369 4.138 4.480 0.045 0.000 0.260 85 M C 1.536 177.856 176.300 0.033 0.000 1.068 85 M CA 3.795 59.123 55.300 0.046 0.000 1.109 85 M CB 0.102 32.737 32.600 0.059 0.000 1.342 85 M HN 0.000 8.325 8.290 0.057 0.000 0.405 86 L N -0.643 120.597 121.223 0.029 0.000 2.017 86 L HA -0.241 4.112 4.340 0.021 0.000 0.208 86 L C 1.440 178.324 176.870 0.024 0.000 1.073 86 L CA 3.340 58.193 54.840 0.022 0.000 0.745 86 L CB -0.385 41.683 42.059 0.015 0.000 0.894 86 L HN -0.214 8.034 8.230 0.030 0.000 0.432 87 A N -1.223 121.612 122.820 0.025 0.000 1.883 87 A HA -0.407 3.932 4.320 0.031 0.000 0.217 87 A C 1.944 179.553 177.584 0.042 0.000 1.186 87 A CA 3.288 55.345 52.037 0.032 0.000 0.624 87 A CB -1.047 17.972 19.000 0.031 0.000 0.822 87 A HN 0.227 8.390 8.150 0.021 0.000 0.444 88 R N -1.476 119.049 120.500 0.041 0.000 2.091 88 R HA -0.416 3.953 4.340 0.049 0.000 0.238 88 R C 1.933 178.255 176.300 0.036 0.000 1.136 88 R CA 3.565 59.690 56.100 0.042 0.000 0.959 88 R CB -0.147 30.177 30.300 0.039 0.000 0.856 88 R HN 0.162 8.455 8.270 0.039 0.000 0.437 89 E N -0.435 119.783 120.200 0.030 0.000 2.051 89 E HA -0.277 4.087 4.350 0.023 0.000 0.192 89 E C 2.545 179.163 176.600 0.030 0.000 0.991 89 E CA 3.065 59.480 56.400 0.025 0.000 0.799 89 E CB -0.212 29.499 29.700 0.018 0.000 0.748 89 E HN -0.349 8.028 8.360 0.029 0.000 0.449 90 L N -1.155 120.088 121.223 0.033 0.000 2.056 90 L HA -0.336 4.024 4.340 0.033 0.000 0.207 90 L C 2.377 179.278 176.870 0.051 0.000 1.078 90 L CA 3.137 58.000 54.840 0.037 0.000 0.749 90 L CB -0.028 42.053 42.059 0.036 0.000 0.901 90 L HN -0.090 8.159 8.230 0.031 0.000 0.433 91 I N -0.421 120.182 120.570 0.054 0.000 2.286 91 I HA -0.593 3.622 4.170 0.076 0.000 0.248 91 I C 1.841 177.993 176.117 0.059 0.000 1.115 91 I CA 4.454 65.791 61.300 0.062 0.000 1.392 91 I CB -0.451 37.584 38.000 0.059 0.000 1.065 91 I HN 0.573 8.637 8.210 0.050 0.176 0.418 92 T N 3.081 117.664 114.554 0.047 0.000 2.684 92 T HA -0.310 4.068 4.350 0.046 0.000 0.267 92 T C 2.181 176.915 174.700 0.058 0.000 1.036 92 T CA 4.558 66.686 62.100 0.046 0.000 1.148 92 T CB -0.610 68.278 68.868 0.033 0.000 0.863 92 T HN 0.185 8.356 8.240 0.042 0.095 0.436 93 E N 1.548 121.778 120.200 0.051 0.000 2.077 93 E HA -0.272 4.102 4.350 0.040 0.000 0.193 93 E C 2.499 179.144 176.600 0.076 0.000 0.989 93 E CA 2.936 59.366 56.400 0.049 0.000 0.800 93 E CB -0.527 29.194 29.700 0.035 0.000 0.746 93 E HN -0.535 7.772 8.360 0.045 0.080 0.452 94 L N -0.665 120.619 121.223 0.101 0.000 2.042 94 L HA -0.338 4.067 4.340 0.108 0.000 0.210 94 L C 2.819 179.896 176.870 0.345 0.000 1.076 94 L CA 3.142 58.083 54.840 0.170 0.000 0.749 94 L CB -0.195 41.977 42.059 0.187 0.000 0.893 94 L HN 0.195 8.401 8.230 0.086 0.076 0.432 95 I N 0.160 120.877 120.570 0.245 0.000 2.226 95 I HA -0.527 3.816 4.170 0.288 0.000 0.245 95 I C 2.214 178.486 176.117 0.259 0.000 1.100 95 I CA 4.177 65.625 61.300 0.247 0.000 1.374 95 I CB -0.106 37.956 38.000 0.104 0.000 1.057 95 I HN 0.515 8.632 8.210 0.148 0.181 0.413 96 E N 0.681 120.969 120.200 0.146 0.000 2.118 96 E HA -0.324 4.060 4.350 0.057 0.000 0.195 96 E C 2.484 179.126 176.600 0.070 0.000 0.992 96 E CA 3.168 59.615 56.400 0.078 0.000 0.804 96 E CB -0.145 29.576 29.700 0.035 0.000 0.741 96 E HN -0.227 8.131 8.360 0.120 0.074 0.458 97 L N -1.741 119.524 121.223 0.070 0.000 2.046 97 L HA -0.447 3.881 4.340 -0.020 0.000 0.208 97 L C 2.291 179.146 176.870 -0.025 0.000 1.077 97 L CA 3.276 58.107 54.840 -0.015 0.000 0.747 97 L CB -0.288 41.721 42.059 -0.083 0.000 0.896 97 L HN -0.166 8.025 8.230 0.096 0.097 0.432 98 H N -1.928 117.198 119.070 0.093 0.000 2.387 98 H HA -0.410 4.210 4.556 0.107 0.000 0.299 98 H C 1.504 176.978 175.328 0.244 0.000 1.099 98 H CA 3.985 60.124 56.048 0.152 0.000 1.315 98 H CB -0.312 29.548 29.762 0.163 0.000 1.380 98 H HN -0.292 8.059 8.280 0.262 0.086 0.513 99 E N -2.092 118.295 120.200 0.311 0.000 2.077 99 E HA -0.307 3.964 4.350 -0.132 0.000 0.193 99 E C 2.251 178.814 176.600 -0.063 0.000 0.989 99 E CA 2.424 58.790 56.400 -0.058 0.000 0.800 99 E CB 0.225 29.711 29.700 -0.356 0.000 0.746 99 E HN -0.498 7.937 8.360 0.292 0.100 0.452 100 K N -0.278 120.108 120.400 -0.023 0.000 2.148 100 K HA -0.229 4.059 4.320 -0.053 0.000 0.204 100 K C 2.006 178.603 176.600 -0.004 0.000 1.050 100 K CA 2.566 58.835 56.287 -0.031 0.000 0.942 100 K CB -0.004 32.477 32.500 -0.030 0.000 0.724 100 K HN -0.326 7.838 8.250 0.001 0.086 0.446 101 L N -2.983 118.252 121.223 0.019 0.000 2.642 101 L HA -0.225 4.116 4.340 0.003 0.000 0.236 101 L C 0.352 177.260 176.870 0.063 0.000 1.169 101 L CA 0.812 55.667 54.840 0.025 0.000 0.851 101 L CB -0.442 41.624 42.059 0.011 0.000 0.968 101 L HN 0.020 8.061 8.230 0.027 0.205 0.453 102 K N -3.279 117.166 120.400 0.075 0.000 8.125 102 K HA -0.397 3.989 4.320 0.050 -0.036 0.489 102 K C -0.577 176.148 176.600 0.207 0.000 0.360 102 K CA 1.780 58.121 56.287 0.091 0.000 1.963 102 K CB -2.206 30.329 32.500 0.059 0.000 0.652 102 K HN -0.206 7.823 8.250 0.050 0.251 0.914 103 A N 0.000 122.931 122.820 0.186 0.000 2.254 103 A HA 0.000 4.398 4.320 0.130 0.000 0.244 103 A CA 0.000 52.147 52.037 0.184 0.000 0.836 103 A CB 0.000 19.073 19.000 0.121 0.000 0.831 103 A HN 0.000 8.149 8.150 0.128 0.078 0.486