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 2eqk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMIA AYENSKWEPV KWENDMHCAV KIQDKNQWRR GQIIRMVTDT DATA SEQUENCE LVEVLLYDVG VELVVNVDCL RKLEENLKTM GRLSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.293 115.997 115.700 0.006 0.000 3.614 2 S HA -0.157 4.317 4.470 0.006 0.000 0.360 2 S C -1.025 173.579 174.600 0.006 0.000 1.023 2 S CA 0.522 58.726 58.200 0.006 0.000 1.114 2 S CB 0.017 63.220 63.200 0.005 0.000 0.907 2 S HN -0.089 8.225 8.310 0.006 0.000 0.470 3 S N 1.454 117.158 115.700 0.007 0.000 2.420 3 S HA 0.095 4.570 4.470 0.007 0.000 0.313 3 S C 0.096 174.702 174.600 0.010 0.000 1.079 3 S CA 0.188 58.393 58.200 0.008 0.000 1.104 3 S CB 0.290 63.495 63.200 0.009 0.000 0.969 3 S HN -0.208 8.099 8.310 0.008 0.008 0.471 4 G N 4.360 113.166 108.800 0.010 0.000 2.287 4 G HA2 -0.041 3.928 3.960 0.015 0.000 0.303 4 G HA3 -0.041 3.927 3.960 0.013 0.000 0.303 4 G C -1.429 173.478 174.900 0.011 0.000 2.212 4 G CA 0.467 45.575 45.100 0.012 0.000 0.928 4 G HN 0.179 8.474 8.290 0.008 0.000 0.440 5 S N 4.937 120.644 115.700 0.011 0.000 2.532 5 S HA 0.232 4.704 4.470 0.005 0.000 0.256 5 S C -0.362 174.244 174.600 0.010 0.000 1.298 5 S CA -0.511 57.693 58.200 0.007 0.000 1.166 5 S CB 0.398 63.600 63.200 0.004 0.000 1.022 5 S HN 0.002 8.321 8.310 0.014 0.000 0.480 6 S N 6.468 122.174 115.700 0.010 0.000 2.411 6 S HA 0.167 4.651 4.470 0.024 0.000 0.304 6 S C 0.210 174.806 174.600 -0.007 0.000 1.098 6 S CA -0.547 57.662 58.200 0.015 0.000 1.068 6 S CB -0.029 63.187 63.200 0.026 0.000 1.032 6 S HN 0.393 8.709 8.310 0.009 0.000 0.511 7 G N 4.118 112.909 108.800 -0.016 0.000 2.763 7 G HA2 0.049 3.969 3.960 -0.066 0.000 0.205 7 G HA3 0.049 3.977 3.960 -0.054 0.000 0.205 7 G C 0.257 175.095 174.900 -0.103 0.000 1.137 7 G CA -0.069 44.997 45.100 -0.057 0.000 0.839 7 G HN 0.301 8.592 8.290 0.002 0.000 0.596 8 M N 1.849 121.422 119.600 -0.046 0.000 2.315 8 M HA -0.428 3.946 4.480 -0.177 0.000 0.264 8 M C 1.400 177.685 176.300 -0.024 0.000 1.075 8 M CA 4.304 59.597 55.300 -0.013 0.000 1.093 8 M CB 0.014 32.712 32.600 0.164 0.000 1.251 8 M HN -0.056 8.233 8.290 -0.001 0.000 0.449 9 I N -1.783 118.815 120.570 0.047 0.000 2.185 9 I HA -0.459 3.576 4.170 -0.225 0.000 0.246 9 I C 1.330 177.436 176.117 -0.019 0.000 1.088 9 I CA 3.803 65.125 61.300 0.036 0.000 1.347 9 I CB -1.270 36.878 38.000 0.247 0.000 1.041 9 I HN -0.157 8.117 8.210 0.107 0.000 0.415 10 A N 0.146 122.955 122.820 -0.019 0.000 1.841 10 A HA -0.370 3.959 4.320 0.014 0.000 0.216 10 A C 1.686 179.213 177.584 -0.096 0.000 1.199 10 A CA 3.199 55.217 52.037 -0.031 0.000 0.621 10 A CB -1.244 17.737 19.000 -0.032 0.000 0.835 10 A HN -0.019 8.120 8.150 -0.006 0.007 0.445 11 A N -0.974 121.730 122.820 -0.193 0.000 1.851 11 A HA -0.395 3.814 4.320 -0.186 0.000 0.216 11 A C 2.032 179.426 177.584 -0.317 0.000 1.195 11 A CA 2.992 54.862 52.037 -0.278 0.000 0.622 11 A CB -0.597 18.159 19.000 -0.407 0.000 0.831 11 A HN 0.078 7.998 8.150 -0.194 0.114 0.444 12 Y N -2.296 117.750 120.300 -0.424 0.000 2.030 12 Y HA -0.476 3.767 4.550 -0.512 0.000 0.274 12 Y C 2.063 177.768 175.900 -0.326 0.000 1.153 12 Y CA 4.161 61.853 58.100 -0.681 0.000 1.115 12 Y CB -0.587 36.797 38.460 -1.794 0.000 0.969 12 Y HN 0.097 8.001 8.280 -0.625 0.000 0.488 13 E N -3.687 116.519 120.200 0.010 0.000 2.068 13 E HA -0.469 4.163 4.350 0.469 0.000 0.207 13 E C 2.288 178.977 176.600 0.148 0.000 1.032 13 E CA 2.594 59.146 56.400 0.253 0.000 0.839 13 E CB 0.157 30.008 29.700 0.251 0.000 0.758 13 E HN -0.132 8.047 8.360 -0.123 0.106 0.457 14 N N -1.881 116.856 118.700 0.061 0.000 2.094 14 N HA -0.268 4.506 4.740 0.058 0.000 0.191 14 N C 0.976 176.512 175.510 0.044 0.000 1.023 14 N CA 2.411 55.486 53.050 0.040 0.000 0.857 14 N CB 0.224 38.710 38.487 -0.002 0.000 1.013 14 N HN -0.239 8.157 8.380 0.026 0.000 0.426 15 S N -0.265 115.447 115.700 0.020 0.000 2.596 15 S HA -0.089 4.393 4.470 0.021 0.000 0.260 15 S C -0.936 173.732 174.600 0.114 0.000 1.336 15 S CA 1.750 59.970 58.200 0.033 0.000 0.993 15 S CB 0.825 64.013 63.200 -0.021 0.000 0.923 15 S HN -0.188 7.921 8.310 -0.021 0.188 0.567 16 K N 0.017 120.491 120.400 0.123 0.000 2.375 16 K HA 0.197 4.661 4.320 0.240 0.000 0.249 16 K C -1.032 175.715 176.600 0.245 0.000 0.942 16 K CA -1.421 54.985 56.287 0.199 0.000 0.806 16 K CB 1.506 34.109 32.500 0.171 0.000 1.227 16 K HN -0.042 8.256 8.250 0.080 0.000 0.430 17 W N 2.473 123.858 121.300 0.141 0.000 2.456 17 W HA -0.320 4.456 4.660 0.192 0.000 0.343 17 W C -0.671 175.908 176.519 0.099 0.000 1.211 17 W CA 1.670 59.104 57.345 0.148 0.000 1.353 17 W CB 0.666 30.211 29.460 0.140 0.000 1.189 17 W HN 0.208 8.669 8.180 0.468 0.000 0.587 18 E N 4.381 123.957 120.200 -1.041 0.000 2.314 18 E HA 0.345 4.374 4.350 -0.534 0.000 0.272 18 E C -2.346 173.139 176.600 -1.859 0.000 0.884 18 E CA -3.073 52.717 56.400 -1.017 0.000 0.753 18 E CB 1.487 30.896 29.700 -0.485 0.000 1.213 18 E HN 0.079 7.501 8.360 -1.563 0.000 0.432 19 P HA 0.049 4.195 4.420 -0.457 0.000 0.268 19 P C -1.526 175.520 177.300 -0.425 0.000 1.282 19 P CA 0.016 62.789 63.100 -0.546 0.000 0.880 19 P CB -0.556 31.132 31.700 -0.019 0.000 0.971 20 V N 3.620 123.235 119.914 -0.498 0.000 2.841 20 V HA 0.184 4.078 4.120 -0.376 0.000 0.310 20 V C -1.644 174.113 176.094 -0.561 0.000 1.090 20 V CA -2.684 59.296 62.300 -0.534 0.000 0.930 20 V CB 3.859 35.237 31.823 -0.743 0.000 1.014 20 V HN -0.247 7.637 8.190 -0.511 0.000 0.425 21 K N 7.778 127.950 120.400 -0.380 0.000 2.312 21 K HA 0.039 4.272 4.320 -0.145 0.000 0.287 21 K C -0.574 175.873 176.600 -0.254 0.000 1.062 21 K CA -0.054 56.096 56.287 -0.228 0.000 0.934 21 K CB 0.163 32.607 32.500 -0.092 0.000 1.027 21 K HN 0.032 8.097 8.250 -0.308 0.000 0.478 22 W N 5.618 126.948 121.300 0.050 0.000 2.335 22 W HA -0.037 4.650 4.660 0.046 0.000 0.306 22 W C -0.393 176.153 176.519 0.045 0.000 1.216 22 W CA -0.750 56.626 57.345 0.051 0.000 1.237 22 W CB 0.626 30.126 29.460 0.068 0.000 1.243 22 W HN 0.356 8.594 8.180 0.098 0.000 0.493 23 E N 3.199 123.576 120.200 0.294 0.000 2.232 23 E HA 0.146 4.587 4.350 0.152 0.000 0.264 23 E C -1.344 175.358 176.600 0.170 0.000 0.973 23 E CA -1.727 54.779 56.400 0.178 0.000 0.849 23 E CB 2.267 32.035 29.700 0.112 0.000 1.198 23 E HN -0.069 8.495 8.360 0.339 0.000 0.407 24 N N 0.159 118.927 118.700 0.114 0.000 2.479 24 N HA -0.347 4.449 4.740 0.094 0.000 0.257 24 N C 0.540 176.102 175.510 0.086 0.000 1.232 24 N CA 1.752 54.856 53.050 0.090 0.000 0.920 24 N CB 0.522 39.047 38.487 0.063 0.000 1.105 24 N HN -0.121 8.317 8.380 0.097 0.000 0.444 25 D N 2.217 122.665 120.400 0.080 0.000 2.718 25 D HA -0.373 4.311 4.640 0.073 0.000 0.242 25 D C -1.805 174.559 176.300 0.107 0.000 1.123 25 D CA 1.276 55.321 54.000 0.075 0.000 0.690 25 D CB -0.585 40.241 40.800 0.043 0.000 1.059 25 D HN 0.038 8.452 8.370 0.074 0.000 0.429 26 M N -2.466 117.232 119.600 0.165 0.000 2.690 26 M HA 0.166 4.751 4.480 0.175 0.000 0.302 26 M C -1.553 174.949 176.300 0.336 0.000 1.234 26 M CA -0.935 54.502 55.300 0.228 0.000 0.853 26 M CB 4.986 37.753 32.600 0.278 0.000 1.748 26 M HN -0.377 8.004 8.290 0.150 0.000 0.469 27 H N 0.482 119.633 119.070 0.135 0.000 2.492 27 H HA 0.789 5.570 4.556 0.144 -0.139 0.345 27 H C 0.140 175.589 175.328 0.202 0.000 1.136 27 H CA -0.932 55.205 56.048 0.148 0.000 1.202 27 H CB 2.408 32.243 29.762 0.122 0.000 1.524 27 H HN 0.246 8.734 8.280 0.347 0.000 0.506 28 C N -1.587 117.828 119.300 0.192 0.000 3.284 28 C HA 0.376 5.008 4.460 0.286 0.000 0.348 28 C C -2.853 172.167 174.990 0.050 0.000 1.448 28 C CA -2.226 56.883 59.018 0.151 0.000 1.223 28 C CB 3.638 31.325 27.740 -0.088 0.000 1.588 28 C HN 0.197 8.490 8.230 0.106 0.000 0.451 29 A N -0.835 122.010 122.820 0.041 0.000 2.330 29 A HA 0.679 5.118 4.320 -0.036 -0.140 0.313 29 A C -2.005 175.610 177.584 0.051 0.000 1.124 29 A CA -1.659 50.361 52.037 -0.029 0.000 0.774 29 A CB 2.491 21.311 19.000 -0.301 0.000 1.198 29 A HN 0.691 8.912 8.150 0.118 0.000 0.465 30 V N 2.609 122.501 119.914 -0.037 0.000 2.617 30 V HA 0.312 4.511 4.120 -0.079 -0.127 0.298 30 V C -2.073 173.782 176.094 -0.399 0.000 1.048 30 V CA -2.496 59.720 62.300 -0.141 0.000 0.964 30 V CB 3.301 35.016 31.823 -0.181 0.000 1.004 30 V HN 0.829 8.974 8.190 -0.075 0.000 0.466 31 K N 7.964 127.959 120.400 -0.676 0.000 2.263 31 K HA 0.133 3.505 4.320 -1.580 0.000 0.272 31 K C -0.457 175.785 176.600 -0.597 0.000 1.033 31 K CA -0.955 54.633 56.287 -1.166 0.000 0.884 31 K CB 0.736 32.364 32.500 -1.454 0.000 1.107 31 K HN -0.397 7.600 8.250 -0.422 0.000 0.460 32 I N 6.338 126.602 120.570 -0.510 0.000 2.720 32 I HA -0.072 3.948 4.170 -0.251 0.000 0.287 32 I C 0.586 176.553 176.117 -0.249 0.000 1.090 32 I CA 0.066 61.186 61.300 -0.300 0.000 1.384 32 I CB 0.927 38.789 38.000 -0.229 0.000 1.420 32 I HN -0.350 7.496 8.210 -0.607 0.000 0.575 33 Q N 3.575 123.273 119.800 -0.170 0.000 2.019 33 Q HA -0.171 4.089 4.340 -0.133 0.000 0.195 33 Q C 0.953 176.894 176.000 -0.098 0.000 0.981 33 Q CA 2.112 57.840 55.803 -0.125 0.000 0.832 33 Q CB 0.285 28.965 28.738 -0.097 0.000 0.902 33 Q HN 0.187 8.365 8.270 -0.154 0.000 0.461 34 D N -0.384 119.966 120.400 -0.083 0.000 2.239 34 D HA -0.215 4.393 4.640 -0.054 0.000 0.202 34 D C -0.766 175.496 176.300 -0.064 0.000 0.993 34 D CA 2.082 56.044 54.000 -0.064 0.000 0.874 34 D CB 0.182 40.948 40.800 -0.057 0.000 0.922 34 D HN 0.136 8.454 8.370 -0.086 0.000 0.464 35 K N -3.309 117.040 120.400 -0.085 0.000 2.280 35 K HA 0.146 4.432 4.320 -0.057 0.000 0.234 35 K C -1.805 174.736 176.600 -0.098 0.000 1.028 35 K CA -1.605 54.634 56.287 -0.080 0.000 0.882 35 K CB 1.192 33.642 32.500 -0.083 0.000 1.194 35 K HN -0.430 7.721 8.250 -0.105 0.036 0.458 36 N N -1.325 117.335 118.700 -0.068 0.000 2.416 36 N HA 0.024 4.703 4.740 -0.101 0.000 0.267 36 N C -1.290 174.207 175.510 -0.021 0.000 1.294 36 N CA -0.298 52.721 53.050 -0.052 0.000 0.891 36 N CB 0.843 39.333 38.487 0.005 0.000 1.238 36 N HN 0.150 8.503 8.380 -0.046 0.000 0.508 37 Q N -0.262 119.494 119.800 -0.073 0.000 2.333 37 Q HA 0.197 4.604 4.340 0.111 0.000 0.267 37 Q C -1.234 174.719 176.000 -0.077 0.000 1.012 37 Q CA -1.439 54.364 55.803 0.001 0.000 0.824 37 Q CB 2.179 30.918 28.738 0.001 0.000 1.290 37 Q HN -0.444 7.687 8.270 -0.120 0.067 0.449 38 W N 4.787 126.058 121.300 -0.048 0.000 2.358 38 W HA 0.217 4.938 4.660 -0.133 -0.141 0.307 38 W C 0.220 176.664 176.519 -0.124 0.000 1.203 38 W CA 0.225 57.503 57.345 -0.112 0.000 1.279 38 W CB 0.429 29.802 29.460 -0.145 0.000 1.264 38 W HN 0.301 8.715 8.180 0.390 0.000 0.474 39 R N 2.228 122.722 120.500 -0.010 0.000 2.598 39 R HA 0.322 4.634 4.340 -0.046 0.000 0.279 39 R C -0.951 175.286 176.300 -0.104 0.000 0.984 39 R CA -1.782 54.274 56.100 -0.073 0.000 0.999 39 R CB 3.057 33.276 30.300 -0.136 0.000 1.114 39 R HN -0.078 8.128 8.270 -0.108 0.000 0.493 40 R N 0.657 121.050 120.500 -0.179 0.000 2.404 40 R HA 0.523 4.950 4.340 -0.106 -0.151 0.291 40 R C -0.214 175.842 176.300 -0.408 0.000 1.025 40 R CA -0.373 55.595 56.100 -0.220 0.000 0.991 40 R CB 1.858 32.053 30.300 -0.174 0.000 1.053 40 R HN 0.473 8.622 8.270 -0.202 0.000 0.479 41 G N 0.000 108.671 108.800 -0.215 0.000 2.605 41 G HA2 0.531 4.538 3.960 -0.268 0.000 0.296 41 G HA3 0.531 4.398 3.960 -0.154 0.000 0.296 41 G C -3.278 171.674 174.900 0.087 0.000 1.304 41 G CA -1.013 44.001 45.100 -0.143 0.000 0.941 41 G HN 0.491 8.711 8.290 -0.117 0.000 0.475 42 Q N 0.498 120.384 119.800 0.144 0.000 2.341 42 Q HA 0.660 5.231 4.340 0.070 -0.189 0.268 42 Q C 0.407 176.424 176.000 0.028 0.000 1.013 42 Q CA -2.594 53.267 55.803 0.097 0.000 0.798 42 Q CB 3.251 32.044 28.738 0.092 0.000 1.253 42 Q HN 0.065 8.382 8.270 0.115 0.021 0.457 43 I N 8.241 128.819 120.570 0.014 0.000 3.209 43 I HA -0.348 3.774 4.170 -0.079 0.000 0.288 43 I C 0.013 176.145 176.117 0.025 0.000 1.182 43 I CA 1.049 62.346 61.300 -0.005 0.000 1.472 43 I CB -2.960 35.081 38.000 0.068 0.000 1.515 43 I HN 0.372 8.610 8.210 0.046 0.000 0.646 44 I N 6.591 127.164 120.570 0.004 0.000 2.130 44 I HA -0.262 3.923 4.170 0.025 0.000 0.234 44 I C -0.185 175.945 176.117 0.022 0.000 1.067 44 I CA 3.091 64.400 61.300 0.015 0.000 1.339 44 I CB 0.573 38.576 38.000 0.004 0.000 1.073 44 I HN 0.741 8.841 8.210 -0.022 0.097 0.405 45 R N -2.850 117.660 120.500 0.016 0.000 2.522 45 R HA 0.170 4.534 4.340 0.039 0.000 0.273 45 R C -1.933 174.384 176.300 0.028 0.000 1.133 45 R CA -1.195 54.921 56.100 0.027 0.000 0.969 45 R CB 2.191 32.503 30.300 0.021 0.000 1.235 45 R HN -0.506 7.660 8.270 0.002 0.106 0.433 46 M N 5.532 125.162 119.600 0.050 0.000 2.268 46 M HA -0.143 4.371 4.480 0.056 0.000 0.349 46 M C -0.521 175.807 176.300 0.046 0.000 1.485 46 M CA 1.338 56.676 55.300 0.062 0.000 1.094 46 M CB -0.147 32.512 32.600 0.098 0.000 1.843 46 M HN 0.413 8.739 8.290 0.060 0.000 0.460 47 V N 6.257 126.192 119.914 0.036 0.000 2.283 47 V HA -0.031 4.103 4.120 0.023 0.000 0.239 47 V C 0.525 176.639 176.094 0.033 0.000 1.035 47 V CA 1.948 64.264 62.300 0.027 0.000 1.018 47 V CB 0.720 32.551 31.823 0.014 0.000 0.658 47 V HN 0.565 8.776 8.190 0.034 0.000 0.459 48 T N -4.252 110.327 114.554 0.041 0.000 2.742 48 T HA 0.279 4.653 4.350 0.040 0.000 0.282 48 T C -0.958 173.781 174.700 0.066 0.000 1.025 48 T CA -2.046 60.080 62.100 0.043 0.000 1.020 48 T CB 2.721 71.606 68.868 0.029 0.000 1.317 48 T HN -0.576 7.579 8.240 0.042 0.110 0.538 49 D N -1.669 118.768 120.400 0.061 0.000 2.392 49 D HA -0.009 4.691 4.640 0.100 0.000 0.228 49 D C -0.026 176.329 176.300 0.092 0.000 1.003 49 D CA 1.932 55.980 54.000 0.080 0.000 0.917 49 D CB 0.175 41.011 40.800 0.060 0.000 0.890 49 D HN 0.367 8.764 8.370 0.046 0.000 0.532 50 T N -4.101 110.495 114.554 0.071 0.000 3.010 50 T HA 0.087 4.487 4.350 0.084 0.000 0.252 50 T C -0.851 173.886 174.700 0.061 0.000 0.963 50 T CA 0.793 62.928 62.100 0.059 0.000 0.952 50 T CB 1.999 70.872 68.868 0.009 0.000 1.182 50 T HN -0.158 8.020 8.240 0.056 0.097 0.495 51 L N 1.771 123.021 121.223 0.045 0.000 2.360 51 L HA 0.382 4.731 4.340 0.014 0.000 0.271 51 L C -0.873 176.016 176.870 0.032 0.000 1.057 51 L CA -0.369 54.485 54.840 0.025 0.000 0.803 51 L CB 1.866 43.930 42.059 0.008 0.000 1.207 51 L HN 0.067 8.323 8.230 0.043 0.000 0.445 52 V N 0.506 120.417 119.914 -0.005 0.000 2.817 52 V HA 0.145 4.269 4.120 0.006 0.000 0.303 52 V C -2.474 173.584 176.094 -0.060 0.000 1.151 52 V CA -0.858 61.426 62.300 -0.027 0.000 0.929 52 V CB 4.719 36.498 31.823 -0.075 0.000 1.030 52 V HN 0.405 8.582 8.190 -0.023 0.000 0.427 53 E N 6.285 126.461 120.200 -0.040 0.000 2.223 53 E HA 0.109 4.429 4.350 -0.049 0.000 0.282 53 E C -1.160 175.405 176.600 -0.058 0.000 1.046 53 E CA -0.510 55.865 56.400 -0.043 0.000 0.857 53 E CB 1.121 30.810 29.700 -0.019 0.000 1.055 53 E HN 0.182 8.434 8.360 -0.018 0.097 0.409 54 V N 0.359 120.229 119.914 -0.073 0.000 3.074 54 V HA 0.852 5.235 4.120 -0.056 -0.296 0.314 54 V C -2.553 173.515 176.094 -0.045 0.000 1.117 54 V CA -3.437 58.818 62.300 -0.074 0.000 1.014 54 V CB 3.802 35.545 31.823 -0.134 0.000 1.057 54 V HN 0.557 8.703 8.190 -0.073 0.000 0.438 55 L N 0.630 121.849 121.223 -0.006 0.000 2.356 55 L HA 0.461 4.791 4.340 -0.015 0.000 0.277 55 L C -0.260 176.600 176.870 -0.017 0.000 0.996 55 L CA -1.462 53.389 54.840 0.018 0.000 0.822 55 L CB 2.590 44.696 42.059 0.078 0.000 1.256 55 L HN -0.219 8.002 8.230 0.016 0.018 0.413 56 L N 8.161 129.319 121.223 -0.108 0.000 2.919 56 L HA 0.297 4.584 4.340 -0.414 -0.196 0.242 56 L C 0.866 177.564 176.870 -0.288 0.000 1.366 56 L CA -1.058 53.623 54.840 -0.265 0.000 1.212 56 L CB -2.872 39.071 42.059 -0.194 0.000 1.604 56 L HN 0.584 8.768 8.230 -0.078 0.000 0.433 57 Y N -1.169 119.090 120.300 -0.068 0.000 2.215 57 Y HA -0.593 3.938 4.550 -0.032 0.000 0.282 57 Y C 0.709 176.588 175.900 -0.035 0.000 1.207 57 Y CA 2.247 60.319 58.100 -0.046 0.000 1.196 57 Y CB -1.115 37.316 38.460 -0.048 0.000 0.969 57 Y HN 0.069 8.270 8.280 0.045 0.106 0.528 58 D N -0.754 119.329 120.400 -0.529 0.000 2.116 58 D HA -0.256 4.340 4.640 -0.073 0.000 0.193 58 D C 1.560 177.792 176.300 -0.113 0.000 0.998 58 D CA 2.354 56.195 54.000 -0.266 0.000 0.836 58 D CB 0.222 40.796 40.800 -0.376 0.000 0.951 58 D HN 0.013 7.610 8.370 -1.233 0.033 0.449 59 V N -5.224 114.609 119.914 -0.135 0.000 2.788 59 V HA 0.264 4.353 4.120 -0.051 0.000 0.241 59 V C 0.723 176.791 176.094 -0.043 0.000 1.083 59 V CA 0.466 62.722 62.300 -0.074 0.000 1.103 59 V CB 1.606 33.379 31.823 -0.083 0.000 0.800 59 V HN -0.131 7.846 8.190 -0.204 0.091 0.476 60 G N 0.831 109.602 108.800 -0.048 0.000 2.468 60 G HA2 -0.231 3.732 3.960 0.005 0.000 0.143 60 G HA3 -0.231 3.725 3.960 -0.006 0.000 0.143 60 G C -1.434 173.451 174.900 -0.024 0.000 1.065 60 G CA -0.297 44.793 45.100 -0.016 0.000 0.776 60 G HN 0.087 8.224 8.290 -0.083 0.103 0.486 61 V N 0.499 120.388 119.914 -0.042 0.000 2.577 61 V HA 0.123 4.225 4.120 -0.030 0.000 0.303 61 V C -1.375 174.694 176.094 -0.042 0.000 1.042 61 V CA -1.192 61.083 62.300 -0.042 0.000 0.872 61 V CB 3.305 35.096 31.823 -0.054 0.000 0.998 61 V HN -0.832 7.322 8.190 -0.060 0.000 0.423 62 E N 6.969 127.152 120.200 -0.029 0.000 2.130 62 E HA 0.081 4.415 4.350 -0.026 0.000 0.284 62 E C -1.062 175.517 176.600 -0.035 0.000 1.018 62 E CA 0.234 56.618 56.400 -0.026 0.000 0.817 62 E CB 0.275 29.967 29.700 -0.013 0.000 1.078 62 E HN 0.303 8.649 8.360 -0.024 0.000 0.396 63 L N -0.152 121.044 121.223 -0.046 0.000 2.654 63 L HA 0.641 4.956 4.340 -0.042 0.000 0.257 63 L C -3.046 173.790 176.870 -0.057 0.000 1.093 63 L CA -1.297 53.512 54.840 -0.051 0.000 0.903 63 L CB 2.769 44.790 42.059 -0.063 0.000 1.520 63 L HN -0.022 8.179 8.230 -0.048 0.000 0.402 64 V N 0.521 120.401 119.914 -0.057 0.000 2.525 64 V HA 0.521 4.686 4.120 -0.070 -0.087 0.299 64 V C -1.594 174.460 176.094 -0.067 0.000 1.034 64 V CA -1.339 60.925 62.300 -0.060 0.000 0.863 64 V CB 2.315 34.113 31.823 -0.041 0.000 0.999 64 V HN 0.014 8.172 8.190 -0.054 0.000 0.423 65 V N 2.815 122.679 119.914 -0.083 0.000 3.234 65 V HA 0.386 4.462 4.120 -0.074 0.000 0.317 65 V C -2.144 173.914 176.094 -0.061 0.000 1.147 65 V CA -3.075 59.176 62.300 -0.082 0.000 1.037 65 V CB 3.538 35.296 31.823 -0.109 0.000 1.148 65 V HN -0.410 7.722 8.190 -0.098 0.000 0.455 66 N N -0.767 117.907 118.700 -0.044 0.000 2.498 66 N HA 0.273 5.132 4.740 -0.001 -0.120 0.287 66 N C 2.092 177.631 175.510 0.048 0.000 1.097 66 N CA -0.483 52.562 53.050 -0.009 0.000 0.973 66 N CB 1.218 39.690 38.487 -0.025 0.000 1.153 66 N HN 0.051 8.398 8.380 -0.056 0.000 0.472 67 V N 2.576 122.567 119.914 0.129 0.000 2.828 67 V HA -0.387 3.921 4.120 0.313 0.000 0.260 67 V C 1.047 177.429 176.094 0.480 0.000 1.101 67 V CA 3.254 65.773 62.300 0.364 0.000 1.123 67 V CB -0.742 31.401 31.823 0.534 0.000 0.704 67 V HN 0.864 9.117 8.190 0.105 0.000 0.493 68 D N -0.836 119.632 120.400 0.113 0.000 2.219 68 D HA -0.220 4.045 4.640 -0.626 0.000 0.205 68 D C 0.473 176.891 176.300 0.196 0.000 0.970 68 D CA 3.985 57.921 54.000 -0.107 0.000 0.851 68 D CB -0.391 40.284 40.800 -0.209 0.000 0.943 68 D HN 0.189 8.527 8.370 0.041 0.057 0.488 69 C N -4.354 115.044 119.300 0.164 0.000 2.735 69 C HA 0.038 4.576 4.460 0.129 0.000 0.271 69 C C -0.381 174.722 174.990 0.187 0.000 1.281 69 C CA 0.492 59.573 59.018 0.106 0.000 1.719 69 C CB 1.505 29.205 27.740 -0.067 0.000 2.024 69 C HN -0.245 7.903 8.230 0.110 0.148 0.566 70 L N 0.543 121.924 121.223 0.264 0.000 2.467 70 L HA -0.126 4.382 4.340 0.084 -0.117 0.270 70 L C -1.002 176.153 176.870 0.474 0.000 1.205 70 L CA 1.245 56.224 54.840 0.233 0.000 0.828 70 L CB 0.427 42.505 42.059 0.032 0.000 1.101 70 L HN -0.859 7.424 8.230 0.290 0.121 0.479 71 R N -2.401 118.357 120.500 0.430 0.000 2.668 71 R HA 0.281 4.874 4.340 0.422 0.000 0.272 71 R C -1.144 175.476 176.300 0.534 0.000 1.019 71 R CA -2.725 53.648 56.100 0.454 0.000 0.894 71 R CB 4.283 34.795 30.300 0.354 0.000 1.228 71 R HN 0.070 8.493 8.270 0.256 0.000 0.460 72 K N 2.057 122.718 120.400 0.436 0.000 2.401 72 K HA -0.039 4.623 4.320 0.570 0.000 0.278 72 K C -0.574 176.231 176.600 0.341 0.000 1.018 72 K CA -0.387 56.118 56.287 0.363 0.000 0.981 72 K CB 0.381 32.927 32.500 0.078 0.000 0.933 72 K HN 0.172 8.584 8.250 0.270 0.000 0.477 73 L N 6.407 127.823 121.223 0.323 0.000 2.536 73 L HA -0.059 4.514 4.340 0.389 0.000 0.282 73 L C -0.040 176.927 176.870 0.161 0.000 1.147 73 L CA -0.114 54.899 54.840 0.288 0.000 0.936 73 L CB -0.098 42.130 42.059 0.282 0.000 1.279 73 L HN 0.424 8.864 8.230 0.351 0.000 0.461 74 E N 5.672 125.923 120.200 0.084 0.000 2.384 74 E HA -0.120 4.225 4.350 -0.009 0.000 0.266 74 E C 0.491 177.089 176.600 -0.003 0.000 1.012 74 E CA 0.101 56.490 56.400 -0.018 0.000 0.901 74 E CB 0.975 30.590 29.700 -0.142 0.000 0.967 74 E HN -0.149 8.272 8.360 0.102 0.000 0.435 75 E N 6.423 126.619 120.200 -0.007 0.000 2.049 75 E HA -0.435 3.926 4.350 0.018 0.000 0.198 75 E C 1.536 178.128 176.600 -0.013 0.000 1.007 75 E CA 3.694 60.093 56.400 -0.001 0.000 0.809 75 E CB -0.008 29.686 29.700 -0.010 0.000 0.749 75 E HN 0.465 8.816 8.360 -0.015 0.000 0.450 76 N N -0.551 118.126 118.700 -0.037 0.000 2.049 76 N HA -0.354 4.366 4.740 -0.033 0.000 0.198 76 N C 1.338 176.823 175.510 -0.041 0.000 1.030 76 N CA 3.095 56.118 53.050 -0.045 0.000 0.870 76 N CB -0.294 38.151 38.487 -0.070 0.000 1.045 76 N HN 0.218 8.570 8.380 -0.046 0.000 0.434 77 L N -3.246 117.940 121.223 -0.062 0.000 2.079 77 L HA -0.332 3.976 4.340 -0.054 0.000 0.210 77 L C 2.418 179.299 176.870 0.019 0.000 1.081 77 L CA 2.111 56.925 54.840 -0.042 0.000 0.752 77 L CB -0.491 41.523 42.059 -0.075 0.000 0.896 77 L HN -0.183 7.993 8.230 -0.089 0.000 0.433 78 K N -1.854 118.567 120.400 0.035 0.000 2.057 78 K HA -0.236 4.134 4.320 0.085 0.000 0.207 78 K C 0.916 177.539 176.600 0.038 0.000 1.049 78 K CA 2.242 58.563 56.287 0.057 0.000 0.931 78 K CB 0.398 32.934 32.500 0.059 0.000 0.714 78 K HN -0.279 7.865 8.250 0.023 0.120 0.440 79 T N -3.005 111.560 114.554 0.018 0.000 3.332 79 T HA 0.186 4.547 4.350 0.018 0.000 0.385 79 T C -1.284 173.418 174.700 0.002 0.000 1.695 79 T CA -1.618 60.489 62.100 0.012 0.000 1.397 79 T CB -0.239 68.633 68.868 0.006 0.000 1.100 79 T HN -0.332 7.829 8.240 0.010 0.085 0.669 80 M N 6.381 125.984 119.600 0.006 0.000 2.084 80 M HA -0.021 4.453 4.480 -0.011 0.000 0.351 80 M C 0.471 176.772 176.300 0.001 0.000 1.240 80 M CA -0.235 55.064 55.300 -0.002 0.000 1.083 80 M CB -0.217 32.383 32.600 -0.000 0.000 1.593 80 M HN 0.035 8.334 8.290 0.015 0.000 0.463 81 G N 6.043 114.841 108.800 -0.004 0.000 3.035 81 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.242 81 G HA3 -0.291 3.670 3.960 0.002 0.000 0.242 81 G C -0.626 174.273 174.900 -0.001 0.000 1.524 81 G CA -0.262 44.837 45.100 -0.002 0.000 1.038 81 G HN 0.297 8.582 8.290 -0.008 0.000 0.561 82 R N 4.331 124.832 120.500 0.002 0.000 2.296 82 R HA 0.069 4.409 4.340 -0.000 0.000 0.323 82 R C -0.287 176.014 176.300 0.001 0.000 1.067 82 R CA -0.427 55.674 56.100 0.001 0.000 0.946 82 R CB -0.003 30.299 30.300 0.003 0.000 0.991 82 R HN 0.128 8.400 8.270 0.004 0.000 0.448 83 L N 1.845 123.067 121.223 -0.001 0.000 2.276 83 L HA 0.477 4.817 4.340 0.000 0.000 0.286 83 L C -0.368 176.502 176.870 -0.001 0.000 1.061 83 L CA 0.170 55.009 54.840 -0.002 0.000 0.807 83 L CB 0.421 42.477 42.059 -0.005 0.000 1.177 83 L HN 0.263 8.492 8.230 -0.002 0.000 0.429 84 S N 3.052 118.752 115.700 0.000 0.000 2.584 84 S HA 0.052 4.521 4.470 -0.002 0.000 0.282 84 S C -0.914 173.686 174.600 0.000 0.000 1.138 84 S CA -0.475 57.725 58.200 -0.000 0.000 0.987 84 S CB 0.711 63.911 63.200 0.001 0.000 1.137 84 S HN 0.204 8.515 8.310 0.001 0.000 0.457 85 L N 0.000 121.222 121.223 -0.002 0.000 2.949 85 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 85 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 85 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 85 L HN 0.000 8.228 8.230 -0.003 0.000 0.502