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 1xbl_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKQDYYEILG VSKTAEEREI RKAYKRLAMK YHPDRNQGDK EAEAKFKEIK DATA SEQUENCE EAYEVLTDSQ KRAAYDQYGH AAFEQ 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 2 A HA 0.000 4.555 4.320 0.392 0.000 0.000 2 A C 0.000 177.764 177.584 0.300 0.000 0.000 2 A CA 0.000 52.198 52.037 0.268 0.000 0.000 2 A CB 0.000 19.093 19.000 0.155 0.000 0.000 3 K N -2.031 118.469 120.400 0.166 0.000 1.857 3 K HA -0.323 3.979 4.320 -0.030 0.000 0.673 3 K C -1.792 174.661 176.600 -0.246 0.000 2.567 3 K CA 0.125 56.402 56.287 -0.016 0.000 1.857 3 K CB -0.201 32.323 32.500 0.041 0.000 2.792 3 K HN -0.011 8.316 8.250 0.129 0.000 0.151 4 Q N -0.174 119.226 119.800 -0.667 0.000 2.214 4 Q HA 0.029 4.115 4.340 -0.422 0.000 0.251 4 Q C -0.155 175.114 176.000 -1.219 0.000 0.936 4 Q CA -0.947 54.374 55.803 -0.803 0.000 0.894 4 Q CB 1.835 30.100 28.738 -0.789 0.000 1.252 4 Q HN -0.009 7.766 8.270 -0.825 0.000 0.448 5 D N 2.441 122.450 120.400 -0.652 0.000 2.455 5 D HA -0.044 4.176 4.640 -0.701 0.000 0.234 5 D C -0.396 175.692 176.300 -0.354 0.000 1.224 5 D CA -0.063 53.688 54.000 -0.415 0.000 0.999 5 D CB -0.548 40.291 40.800 0.065 0.000 1.072 5 D HN 0.316 8.466 8.370 -0.366 0.000 0.514 6 Y N 2.355 122.452 120.300 -0.338 0.000 2.619 6 Y HA -0.205 4.242 4.550 -0.173 0.000 0.308 6 Y C 0.404 176.175 175.900 -0.215 0.000 1.192 6 Y CA 0.118 58.043 58.100 -0.291 0.000 1.319 6 Y CB -1.392 36.821 38.460 -0.412 0.000 1.030 6 Y HN -0.036 7.667 8.280 -0.921 0.025 0.517 7 Y N -3.036 117.332 120.300 0.113 0.000 2.441 7 Y HA -0.168 4.466 4.550 0.141 0.000 0.288 7 Y C 1.420 177.387 175.900 0.111 0.000 1.118 7 Y CA 2.344 60.521 58.100 0.128 0.000 1.215 7 Y CB 0.259 38.799 38.460 0.133 0.000 1.118 7 Y HN 0.289 8.996 8.280 0.244 -0.281 0.547 8 E N 0.056 120.407 120.200 0.252 0.000 2.112 8 E HA -0.229 4.223 4.350 0.170 0.000 0.190 8 E C 1.714 178.400 176.600 0.143 0.000 0.979 8 E CA 1.998 58.499 56.400 0.167 0.000 0.814 8 E CB -0.059 29.716 29.700 0.126 0.000 0.762 8 E HN -0.159 8.667 8.360 0.240 -0.323 0.460 9 I N -1.652 118.991 120.570 0.122 0.000 2.151 9 I HA -0.481 3.743 4.170 0.089 0.000 0.243 9 I C 1.082 177.296 176.117 0.162 0.000 1.080 9 I CA 3.464 64.833 61.300 0.115 0.000 1.339 9 I CB 0.141 38.207 38.000 0.109 0.000 1.039 9 I HN -0.288 7.981 8.210 0.099 0.000 0.409 10 L N -5.066 116.278 121.223 0.201 0.000 1.993 10 L HA -0.189 4.301 4.340 0.251 0.000 0.206 10 L C 0.753 177.747 176.870 0.207 0.000 1.074 10 L CA 0.927 55.907 54.840 0.233 0.000 0.746 10 L CB 0.420 42.642 42.059 0.271 0.000 0.896 10 L HN -0.624 7.729 8.230 0.204 0.000 0.435 11 G N -1.147 107.768 108.800 0.192 0.000 2.798 11 G HA2 -0.235 3.831 3.960 0.150 0.000 0.658 11 G HA3 -0.235 3.811 3.960 0.143 0.000 0.658 11 G C -2.016 172.971 174.900 0.145 0.000 1.148 11 G CA -0.448 44.745 45.100 0.156 0.000 1.200 11 G HN -0.164 8.254 8.290 0.213 0.000 0.519 12 V N 0.381 120.381 119.914 0.145 0.000 3.165 12 V HA 0.292 4.475 4.120 0.104 0.000 0.309 12 V C -1.295 174.851 176.094 0.086 0.000 1.267 12 V CA -2.991 59.383 62.300 0.123 0.000 1.067 12 V CB 4.180 36.100 31.823 0.161 0.000 1.082 12 V HN -0.581 7.704 8.190 0.158 0.000 0.451 13 S N 2.257 117.994 115.700 0.061 0.000 3.806 13 S HA -0.172 4.315 4.470 0.029 0.000 0.218 13 S C -0.339 174.259 174.600 -0.004 0.000 1.146 13 S CA 0.944 59.161 58.200 0.029 0.000 1.030 13 S CB -1.329 61.886 63.200 0.026 0.000 1.617 13 S HN 0.209 8.745 8.310 0.070 -0.184 0.487 14 K N 1.476 121.868 120.400 -0.013 0.000 3.238 14 K HA -0.416 3.874 4.320 -0.050 0.000 0.187 14 K C -0.671 175.810 176.600 -0.199 0.000 0.809 14 K CA 2.531 58.769 56.287 -0.082 0.000 0.511 14 K CB -1.705 30.737 32.500 -0.098 0.000 0.762 14 K HN 0.524 8.732 8.250 0.020 0.054 0.754 15 T N -0.544 113.816 114.554 -0.322 0.000 3.448 15 T HA 0.074 3.892 4.350 -0.886 0.000 0.271 15 T C -0.673 173.923 174.700 -0.174 0.000 1.002 15 T CA -2.330 59.384 62.100 -0.644 0.000 0.995 15 T CB 0.088 68.336 68.868 -1.032 0.000 1.153 15 T HN -0.088 8.016 8.240 -0.226 0.000 0.510 16 A N 1.031 123.835 122.820 -0.027 0.000 2.583 16 A HA -0.098 4.231 4.320 0.016 0.000 0.231 16 A C -0.139 177.506 177.584 0.102 0.000 1.065 16 A CA 0.660 52.723 52.037 0.043 0.000 0.760 16 A CB 0.322 19.361 19.000 0.065 0.000 1.001 16 A HN -0.415 7.647 8.150 -0.026 0.071 0.509 17 E N 1.374 121.625 120.200 0.086 0.000 2.438 17 E HA -0.258 4.157 4.350 0.109 0.000 0.261 17 E C 1.086 177.764 176.600 0.130 0.000 1.103 17 E CA 0.535 56.995 56.400 0.100 0.000 0.959 17 E CB 0.634 30.377 29.700 0.071 0.000 0.958 17 E HN -0.012 8.385 8.360 0.062 0.000 0.447 18 E N 3.731 124.010 120.200 0.133 0.000 2.219 18 E HA -0.381 4.087 4.350 0.197 0.000 0.198 18 E C 1.727 178.415 176.600 0.146 0.000 0.998 18 E CA 3.359 59.856 56.400 0.162 0.000 0.818 18 E CB -0.011 29.776 29.700 0.145 0.000 0.741 18 E HN 0.584 9.012 8.360 0.114 0.000 0.477 19 R N -1.489 119.075 120.500 0.106 0.000 2.133 19 R HA -0.352 4.034 4.340 0.076 0.000 0.245 19 R C 1.956 178.309 176.300 0.088 0.000 1.137 19 R CA 2.881 59.031 56.100 0.083 0.000 0.947 19 R CB -0.538 29.800 30.300 0.064 0.000 0.865 19 R HN -0.570 7.962 8.270 0.095 -0.205 0.437 20 E N -1.577 118.682 120.200 0.098 0.000 2.216 20 E HA -0.053 4.347 4.350 0.082 0.000 0.192 20 E C 2.541 179.222 176.600 0.135 0.000 0.973 20 E CA 2.301 58.760 56.400 0.099 0.000 0.851 20 E CB 0.120 29.871 29.700 0.085 0.000 0.804 20 E HN -0.224 8.089 8.360 0.103 0.109 0.477 21 I N 0.752 121.427 120.570 0.175 0.000 2.194 21 I HA -0.494 3.816 4.170 0.233 0.000 0.246 21 I C 1.930 178.186 176.117 0.232 0.000 1.093 21 I CA 3.585 65.025 61.300 0.234 0.000 1.355 21 I CB -1.090 37.082 38.000 0.286 0.000 1.046 21 I HN 0.030 8.287 8.210 0.169 0.053 0.413 22 R N -0.884 119.718 120.500 0.170 0.000 2.105 22 R HA -0.365 3.974 4.340 -0.003 0.000 0.239 22 R C 2.396 178.775 176.300 0.131 0.000 1.135 22 R CA 3.536 59.688 56.100 0.087 0.000 0.967 22 R CB -0.532 29.787 30.300 0.032 0.000 0.861 22 R HN 0.479 8.852 8.270 0.170 -0.000 0.442 23 K N -0.960 119.506 120.400 0.110 0.000 2.025 23 K HA -0.237 4.118 4.320 0.059 0.000 0.207 23 K C 2.091 178.748 176.600 0.096 0.000 1.049 23 K CA 2.526 58.862 56.287 0.081 0.000 0.933 23 K CB -0.627 31.912 32.500 0.064 0.000 0.714 23 K HN -0.198 7.963 8.250 0.114 0.158 0.438 24 A N 1.078 123.980 122.820 0.137 0.000 1.873 24 A HA -0.334 4.054 4.320 0.114 0.000 0.218 24 A C 1.529 179.221 177.584 0.180 0.000 1.193 24 A CA 3.226 55.355 52.037 0.154 0.000 0.629 24 A CB -0.711 18.402 19.000 0.188 0.000 0.826 24 A HN 0.188 8.427 8.150 0.149 0.000 0.447 25 Y N -0.236 120.121 120.300 0.096 0.000 2.151 25 Y HA -0.507 4.140 4.550 0.163 0.000 0.284 25 Y C 1.806 177.743 175.900 0.063 0.000 1.166 25 Y CA 3.360 61.519 58.100 0.098 0.000 1.163 25 Y CB -0.087 38.383 38.460 0.016 0.000 0.974 25 Y HN 0.427 8.805 8.280 0.340 0.106 0.511 26 K N -1.115 119.247 120.400 -0.064 0.000 2.002 26 K HA -0.475 3.629 4.320 -0.360 0.000 0.209 26 K C 2.207 178.711 176.600 -0.161 0.000 1.048 26 K CA 3.772 59.953 56.287 -0.177 0.000 0.930 26 K CB -0.064 32.398 32.500 -0.062 0.000 0.714 26 K HN 0.121 8.324 8.250 0.107 0.111 0.438 27 R N -2.244 118.214 120.500 -0.069 0.000 2.083 27 R HA -0.284 4.004 4.340 -0.087 0.000 0.237 27 R C 2.502 178.763 176.300 -0.065 0.000 1.137 27 R CA 2.945 59.007 56.100 -0.062 0.000 0.951 27 R CB -0.545 29.742 30.300 -0.022 0.000 0.851 27 R HN -0.480 7.779 8.270 -0.018 0.000 0.434 28 L N -0.624 120.599 121.223 0.001 0.000 2.072 28 L HA -0.287 4.100 4.340 0.077 0.000 0.205 28 L C 2.051 178.987 176.870 0.110 0.000 1.079 28 L CA 2.989 57.900 54.840 0.119 0.000 0.752 28 L CB -0.374 41.837 42.059 0.254 0.000 0.906 28 L HN 0.241 8.486 8.230 0.025 0.000 0.436 29 A N -0.260 122.504 122.820 -0.093 0.000 1.892 29 A HA -0.466 3.754 4.320 -0.166 0.000 0.218 29 A C 1.961 179.341 177.584 -0.340 0.000 1.188 29 A CA 3.360 55.213 52.037 -0.306 0.000 0.631 29 A CB -0.559 18.086 19.000 -0.592 0.000 0.822 29 A HN 0.440 8.370 8.150 -0.181 0.111 0.447 30 M N -2.919 116.493 119.600 -0.314 0.000 2.132 30 M HA -0.250 3.927 4.480 -0.505 0.000 0.263 30 M C 2.407 178.606 176.300 -0.168 0.000 1.065 30 M CA 2.992 58.102 55.300 -0.317 0.000 1.122 30 M CB -0.260 32.170 32.600 -0.283 0.000 1.365 30 M HN -0.612 7.509 8.290 -0.282 0.000 0.411 31 K N 1.330 121.651 120.400 -0.133 0.000 2.032 31 K HA -0.264 3.966 4.320 -0.150 0.000 0.209 31 K C 1.770 178.305 176.600 -0.108 0.000 1.048 31 K CA 2.581 58.770 56.287 -0.163 0.000 0.927 31 K CB 0.041 32.384 32.500 -0.260 0.000 0.712 31 K HN -0.232 7.877 8.250 -0.128 0.065 0.441 32 Y N -5.314 114.957 120.300 -0.049 0.000 2.532 32 Y HA 0.004 4.563 4.550 0.014 0.000 0.283 32 Y C -1.425 174.442 175.900 -0.054 0.000 1.181 32 Y CA -1.047 57.050 58.100 -0.003 0.000 1.256 32 Y CB -0.370 38.136 38.460 0.077 0.000 1.112 32 Y HN -0.268 8.097 8.280 0.143 0.000 0.521 33 H N 2.582 121.569 119.070 -0.138 0.000 2.764 33 H HA 0.006 4.372 4.556 -0.318 0.000 0.341 33 H C -0.821 174.484 175.328 -0.039 0.000 1.072 33 H CA 0.780 56.700 56.048 -0.213 0.000 1.444 33 H CB 0.441 30.029 29.762 -0.290 0.000 1.458 33 H HN -0.759 7.381 8.280 0.070 0.182 0.572 34 P HA -0.189 4.261 4.420 0.050 0.000 0.214 34 P C -0.594 176.732 177.300 0.042 0.000 1.163 34 P CA 1.360 64.476 63.100 0.026 0.000 0.883 34 P CB 0.717 32.423 31.700 0.011 0.000 0.788 35 D N -2.558 117.877 120.400 0.057 0.000 3.091 35 D HA -0.329 4.349 4.640 0.063 0.000 0.215 35 D C -0.464 175.855 176.300 0.033 0.000 1.214 35 D CA 0.489 54.522 54.000 0.056 0.000 0.870 35 D CB -0.640 40.192 40.800 0.054 0.000 0.874 35 D HN 0.010 8.414 8.370 0.057 0.000 0.393 36 R N -2.782 117.735 120.500 0.028 0.000 4.024 36 R HA -0.485 3.867 4.340 0.020 0.000 0.391 36 R C -0.326 175.986 176.300 0.020 0.000 1.157 36 R CA 1.083 57.195 56.100 0.021 0.000 1.215 36 R CB -2.257 28.053 30.300 0.016 0.000 1.738 36 R HN 0.453 8.742 8.270 0.032 0.000 0.566 37 N N 2.134 120.849 118.700 0.025 0.000 3.243 37 N HA -0.053 4.701 4.740 0.022 0.000 0.310 37 N C -1.323 174.203 175.510 0.028 0.000 1.313 37 N CA 0.495 53.561 53.050 0.027 0.000 1.204 37 N CB -0.974 37.533 38.487 0.034 0.000 1.483 37 N HN -0.050 8.115 8.380 0.028 0.232 0.553 38 Q N 1.713 121.526 119.800 0.022 0.000 2.316 38 Q HA 0.082 4.435 4.340 0.021 0.000 0.215 38 Q C 1.254 177.265 176.000 0.018 0.000 1.020 38 Q CA 0.557 56.372 55.803 0.020 0.000 0.970 38 Q CB 0.993 29.741 28.738 0.016 0.000 1.187 38 Q HN -0.387 7.806 8.270 0.020 0.088 0.546 39 G N 2.073 110.882 108.800 0.016 0.000 2.708 39 G HA2 -0.462 3.506 3.960 0.012 0.000 0.229 39 G HA3 -0.462 3.507 3.960 0.014 0.000 0.229 39 G C -0.337 174.573 174.900 0.016 0.000 1.236 39 G CA 1.090 46.199 45.100 0.014 0.000 0.749 39 G HN 0.351 8.650 8.290 0.015 0.000 0.515 40 D N 2.513 122.925 120.400 0.021 0.000 2.108 40 D HA -0.226 4.428 4.640 0.024 0.000 0.190 40 D C 1.783 178.097 176.300 0.024 0.000 0.995 40 D CA 1.962 55.977 54.000 0.026 0.000 0.834 40 D CB 0.490 41.310 40.800 0.035 0.000 0.967 40 D HN -0.196 8.094 8.370 0.022 0.093 0.446 41 K N -4.428 115.987 120.400 0.025 0.000 3.695 41 K HA -0.514 3.818 4.320 0.020 0.000 0.416 41 K C 0.374 176.986 176.600 0.019 0.000 0.459 41 K CA 2.883 59.181 56.287 0.019 0.000 1.825 41 K CB -1.375 31.132 32.500 0.012 0.000 0.891 41 K HN 0.081 8.350 8.250 0.031 0.000 0.469 42 E N -0.733 119.480 120.200 0.021 0.000 2.106 42 E HA -0.231 4.121 4.350 0.003 0.000 0.192 42 E C 1.658 178.271 176.600 0.021 0.000 0.984 42 E CA 2.485 58.894 56.400 0.015 0.000 0.806 42 E CB -0.291 29.419 29.700 0.016 0.000 0.750 42 E HN -0.210 8.077 8.360 0.024 0.088 0.458 43 A N 0.224 123.077 122.820 0.055 0.000 1.908 43 A HA -0.387 3.989 4.320 0.093 0.000 0.218 43 A C 1.912 179.551 177.584 0.091 0.000 1.181 43 A CA 3.314 55.411 52.037 0.100 0.000 0.627 43 A CB -1.283 17.807 19.000 0.150 0.000 0.818 43 A HN 0.558 9.160 8.150 0.058 -0.417 0.445 44 E N -0.209 120.038 120.200 0.078 0.000 2.058 44 E HA -0.371 4.082 4.350 0.173 0.000 0.194 44 E C 2.072 178.699 176.600 0.044 0.000 0.997 44 E CA 2.802 59.259 56.400 0.095 0.000 0.801 44 E CB -0.151 29.583 29.700 0.057 0.000 0.746 44 E HN 0.083 8.480 8.360 0.061 0.000 0.450 45 A N -1.138 121.680 122.820 -0.004 0.000 1.978 45 A HA -0.302 3.982 4.320 -0.060 0.000 0.220 45 A C 1.999 179.537 177.584 -0.076 0.000 1.170 45 A CA 3.081 55.092 52.037 -0.044 0.000 0.636 45 A CB -0.878 18.102 19.000 -0.033 0.000 0.810 45 A HN -0.314 7.763 8.150 0.006 0.077 0.448 46 K N -0.419 119.920 120.400 -0.102 0.000 2.025 46 K HA -0.288 3.910 4.320 -0.204 0.000 0.207 46 K C 1.837 178.302 176.600 -0.225 0.000 1.049 46 K CA 3.088 59.224 56.287 -0.252 0.000 0.933 46 K CB -0.044 32.189 32.500 -0.444 0.000 0.714 46 K HN 0.004 7.995 8.250 -0.061 0.222 0.438 47 F N 0.125 119.926 119.950 -0.248 0.000 2.161 47 F HA -0.364 4.107 4.527 -0.093 0.000 0.300 47 F C 1.404 177.184 175.800 -0.033 0.000 1.089 47 F CA 2.147 60.087 58.000 -0.100 0.000 1.282 47 F CB -0.202 38.770 39.000 -0.045 0.000 1.010 47 F HN -0.194 8.063 8.300 0.058 0.078 0.485 48 K N -1.012 119.222 120.400 -0.277 0.000 2.057 48 K HA -0.469 3.553 4.320 -0.497 0.000 0.207 48 K C 2.276 178.769 176.600 -0.179 0.000 1.049 48 K CA 4.011 60.111 56.287 -0.311 0.000 0.931 48 K CB -0.370 32.008 32.500 -0.202 0.000 0.714 48 K HN 0.270 8.222 8.250 -0.137 0.215 0.440 49 E N -0.434 119.705 120.200 -0.102 0.000 2.085 49 E HA -0.297 4.043 4.350 -0.016 0.000 0.194 49 E C 2.564 179.174 176.600 0.017 0.000 0.994 49 E CA 3.030 59.412 56.400 -0.030 0.000 0.801 49 E CB -0.269 29.418 29.700 -0.021 0.000 0.743 49 E HN -0.105 8.191 8.360 -0.107 0.000 0.453 50 I N -0.541 120.056 120.570 0.045 0.000 2.315 50 I HA -0.460 3.820 4.170 0.185 0.000 0.248 50 I C 1.764 178.046 176.117 0.274 0.000 1.117 50 I CA 3.831 65.245 61.300 0.189 0.000 1.404 50 I CB -0.251 37.900 38.000 0.252 0.000 1.071 50 I HN 0.246 8.384 8.210 -0.009 0.067 0.419 51 K N 0.264 120.768 120.400 0.174 0.000 2.032 51 K HA -0.404 4.106 4.320 0.316 0.000 0.209 51 K C 1.840 178.407 176.600 -0.056 0.000 1.048 51 K CA 3.281 59.637 56.287 0.115 0.000 0.927 51 K CB -0.518 31.897 32.500 -0.143 0.000 0.712 51 K HN 0.085 8.340 8.250 0.007 0.000 0.441 52 E N -0.489 119.630 120.200 -0.136 0.000 2.070 52 E HA -0.350 3.831 4.350 -0.282 0.000 0.197 52 E C 2.076 178.411 176.600 -0.443 0.000 1.004 52 E CA 3.442 59.677 56.400 -0.274 0.000 0.805 52 E CB -0.276 29.288 29.700 -0.227 0.000 0.744 52 E HN 0.039 8.142 8.360 -0.112 0.190 0.451 53 A N -0.282 122.383 122.820 -0.258 0.000 1.859 53 A HA -0.393 3.642 4.320 -0.474 0.000 0.217 53 A C 1.494 178.928 177.584 -0.250 0.000 1.198 53 A CA 3.564 55.486 52.037 -0.190 0.000 0.629 53 A CB -0.728 18.356 19.000 0.139 0.000 0.830 53 A HN 0.488 8.480 8.150 -0.076 0.112 0.446 54 Y N -0.229 119.966 120.300 -0.176 0.000 2.151 54 Y HA -0.456 3.997 4.550 -0.162 0.000 0.284 54 Y C 1.310 177.044 175.900 -0.278 0.000 1.166 54 Y CA 3.372 61.325 58.100 -0.245 0.000 1.163 54 Y CB -0.244 37.917 38.460 -0.499 0.000 0.974 54 Y HN -0.252 8.069 8.280 0.068 0.000 0.511 55 E N -1.866 117.916 120.200 -0.696 0.000 2.072 55 E HA -0.280 3.602 4.350 -0.779 0.000 0.190 55 E C 2.960 179.234 176.600 -0.542 0.000 0.982 55 E CA 2.373 58.398 56.400 -0.624 0.000 0.803 55 E CB 0.434 29.924 29.700 -0.349 0.000 0.755 55 E HN -0.266 7.761 8.360 -0.408 0.088 0.453 56 V N 1.753 121.337 119.914 -0.550 0.000 2.343 56 V HA -0.344 3.543 4.120 -0.388 0.000 0.247 56 V C 2.041 177.905 176.094 -0.384 0.000 1.051 56 V CA 4.053 66.062 62.300 -0.485 0.000 1.036 56 V CB 0.049 31.443 31.823 -0.716 0.000 0.654 56 V HN 0.350 8.072 8.190 -0.608 0.104 0.451 57 L N -4.326 116.637 121.223 -0.434 0.000 2.700 57 L HA -0.179 4.015 4.340 -0.243 0.000 0.240 57 L C -0.448 176.228 176.870 -0.322 0.000 1.162 57 L CA 1.322 55.964 54.840 -0.330 0.000 0.874 57 L CB -1.525 40.371 42.059 -0.271 0.000 1.001 57 L HN 0.175 8.034 8.230 -0.497 0.073 0.447 58 T N -8.334 105.977 114.554 -0.406 0.000 3.043 58 T HA 0.083 4.322 4.350 -0.185 0.000 0.272 58 T C -0.072 174.507 174.700 -0.201 0.000 0.990 58 T CA -1.359 60.570 62.100 -0.285 0.000 0.897 58 T CB 0.963 69.613 68.868 -0.364 0.000 1.111 58 T HN -0.405 7.349 8.240 -0.482 0.197 0.529 59 D N 1.821 122.098 120.400 -0.206 0.000 2.440 59 D HA 0.076 4.632 4.640 -0.139 0.000 0.269 59 D C -0.515 175.724 176.300 -0.101 0.000 1.249 59 D CA -0.020 53.889 54.000 -0.151 0.000 1.055 59 D CB 2.495 43.193 40.800 -0.169 0.000 1.104 59 D HN -0.200 7.887 8.370 -0.245 0.137 0.561 60 S N -1.654 113.998 115.700 -0.080 0.000 2.440 60 S HA 0.043 4.472 4.470 -0.067 0.000 0.194 60 S C 1.538 176.112 174.600 -0.044 0.000 0.952 60 S CA 2.137 60.298 58.200 -0.066 0.000 0.898 60 S CB 1.053 64.212 63.200 -0.068 0.000 0.875 60 S HN 0.066 8.326 8.310 -0.083 0.000 0.581 61 Q N 1.419 121.204 119.800 -0.025 0.000 2.033 61 Q HA -0.228 4.115 4.340 0.005 0.000 0.196 61 Q C 1.931 177.985 176.000 0.090 0.000 0.970 61 Q CA 3.307 59.125 55.803 0.025 0.000 0.828 61 Q CB 0.009 28.763 28.738 0.027 0.000 0.895 61 Q HN 0.460 8.709 8.270 -0.035 0.000 0.440 62 K N -1.708 118.724 120.400 0.053 0.000 2.127 62 K HA -0.417 3.978 4.320 0.125 0.000 0.208 62 K C 2.488 179.158 176.600 0.118 0.000 1.047 62 K CA 3.620 59.953 56.287 0.078 0.000 0.927 62 K CB -0.781 31.710 32.500 -0.016 0.000 0.716 62 K HN 0.402 8.656 8.250 0.007 0.000 0.450 63 R N -3.687 116.849 120.500 0.061 0.000 2.148 63 R HA -0.215 4.146 4.340 0.034 0.000 0.223 63 R C 0.986 177.386 176.300 0.166 0.000 1.088 63 R CA 2.064 58.199 56.100 0.060 0.000 0.985 63 R CB -0.292 29.996 30.300 -0.020 0.000 0.880 63 R HN 0.035 8.165 8.270 0.023 0.153 0.451 64 A N -2.109 120.828 122.820 0.195 0.000 1.970 64 A HA 0.098 4.569 4.320 0.253 0.000 0.204 64 A C 0.747 178.580 177.584 0.415 0.000 1.325 64 A CA 1.493 53.700 52.037 0.283 0.000 0.767 64 A CB 0.941 20.048 19.000 0.177 0.000 0.949 64 A HN -0.433 7.674 8.150 0.159 0.138 0.481 65 A N -0.402 122.688 122.820 0.450 0.000 1.892 65 A HA -0.385 4.138 4.320 0.339 0.000 0.218 65 A C 0.758 178.489 177.584 0.246 0.000 1.188 65 A CA 3.305 55.562 52.037 0.367 0.000 0.631 65 A CB -0.623 18.578 19.000 0.335 0.000 0.822 65 A HN 0.347 8.728 8.150 0.384 0.000 0.447 66 Y N -1.250 119.150 120.300 0.166 0.000 2.081 66 Y HA -0.458 4.334 4.550 0.128 -0.164 0.280 66 Y C 2.150 178.115 175.900 0.108 0.000 1.163 66 Y CA 3.893 62.073 58.100 0.133 0.000 1.135 66 Y CB -0.353 38.184 38.460 0.129 0.000 0.970 66 Y HN -0.488 8.039 8.280 0.410 0.000 0.498 67 D N -2.621 117.833 120.400 0.090 0.000 2.117 67 D HA -0.293 4.294 4.640 -0.088 0.000 0.197 67 D C 1.361 177.563 176.300 -0.163 0.000 0.987 67 D CA 2.744 56.743 54.000 -0.002 0.000 0.829 67 D CB -0.078 40.838 40.800 0.193 0.000 0.961 67 D HN -0.169 8.284 8.370 0.293 0.093 0.460 68 Q N -2.257 117.465 119.800 -0.131 0.000 1.916 68 Q HA -0.184 3.904 4.340 -0.420 0.000 0.203 68 Q C 0.289 175.958 176.000 -0.551 0.000 0.983 68 Q CA 2.607 58.195 55.803 -0.357 0.000 0.846 68 Q CB 1.880 30.433 28.738 -0.309 0.000 0.909 68 Q HN -0.375 7.903 8.270 0.014 0.000 0.427 69 Y N -2.534 117.664 120.300 -0.171 0.000 2.555 69 Y HA 0.097 4.536 4.550 -0.185 0.000 0.307 69 Y C -0.882 174.946 175.900 -0.120 0.000 1.138 69 Y CA -0.548 57.450 58.100 -0.171 0.000 1.335 69 Y CB 0.464 38.817 38.460 -0.178 0.000 1.115 69 Y HN 0.104 8.346 8.280 -0.064 0.000 0.565 70 G N 4.778 113.619 108.800 0.069 0.000 2.774 70 G HA2 -0.488 3.820 3.960 0.353 0.000 0.342 70 G HA3 -0.488 3.519 3.960 0.078 0.000 0.342 70 G C -1.490 173.577 174.900 0.277 0.000 1.185 70 G CA 1.897 47.109 45.100 0.186 0.000 0.956 70 G HN -0.152 8.019 8.290 -0.073 0.076 0.561 71 H N -4.014 115.115 119.070 0.099 0.000 2.712 71 H HA 0.193 4.936 4.556 0.088 -0.134 0.226 71 H C -1.416 173.930 175.328 0.030 0.000 1.422 71 H CA -1.874 54.218 56.048 0.075 0.000 1.270 71 H CB 0.076 29.884 29.762 0.077 0.000 1.891 71 H HN -0.331 7.799 8.280 -0.250 0.000 0.518 72 A N 0.717 123.507 122.820 -0.049 0.000 3.370 72 A HA 0.346 4.776 4.320 -0.047 -0.138 0.295 72 A C -2.303 175.229 177.584 -0.087 0.000 1.030 72 A CA -0.302 51.681 52.037 -0.088 0.000 0.883 72 A CB 0.534 19.426 19.000 -0.180 0.000 1.191 72 A HN 0.523 8.672 8.150 -0.002 0.000 0.507 73 A N 1.320 124.061 122.820 -0.132 0.000 1.594 73 A HA 0.201 4.286 4.320 -0.390 0.000 0.200 73 A C -1.318 175.940 177.584 -0.545 0.000 1.674 73 A CA 1.010 52.778 52.037 -0.448 0.000 1.272 73 A CB 1.268 19.931 19.000 -0.562 0.000 1.157 73 A HN 0.419 9.137 8.150 -0.055 -0.601 0.486 74 F N -3.294 116.710 119.950 0.090 0.000 2.593 74 F HA 0.294 4.935 4.527 0.057 -0.081 0.336 74 F C -0.673 175.168 175.800 0.067 0.000 1.491 74 F CA -1.331 56.710 58.000 0.069 0.000 1.114 74 F CB 0.695 39.734 39.000 0.065 0.000 1.468 74 F HN -0.206 8.119 8.300 0.041 0.000 0.579 75 E N -0.035 120.278 120.200 0.189 0.000 2.499 75 E HA 0.039 4.471 4.350 0.137 0.000 0.199 75 E C -1.003 175.661 176.600 0.106 0.000 1.016 75 E CA -0.337 56.143 56.400 0.134 0.000 0.933 75 E CB 0.296 30.061 29.700 0.109 0.000 1.050 75 E HN 0.144 8.592 8.360 0.146 0.000 0.462 76 Q N 0.000 119.875 119.800 0.125 0.000 2.315 76 Q HA 0.000 4.382 4.340 0.070 0.000 0.214 76 Q CA 0.000 55.860 55.803 0.095 0.000 1.022 76 Q CB 0.000 28.796 28.738 0.097 0.000 1.108 76 Q HN 0.000 8.299 8.270 0.178 0.078 0.481