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 1dhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATTPIIHLK GDANILKCLR YRLSKYKQLY EQVSSTWHWT CTDGKHKNAI DATA SEQUENCE VTLTYISTSQ RDDFLNTVKI PNTVSVSTGY MTI 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 M HA 0.000 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 4.799 127.647 122.820 0.047 0.000 1.592 2 A HA 0.157 4.496 4.320 0.032 0.000 0.195 2 A C -0.986 176.643 177.584 0.074 0.000 1.632 2 A CA 0.801 52.867 52.037 0.049 0.000 1.481 2 A CB 0.600 19.628 19.000 0.046 0.000 1.388 2 A HN 0.363 8.549 8.150 0.060 0.000 0.540 3 T N -1.014 113.620 114.554 0.133 0.000 2.039 3 T HA -0.335 4.221 4.350 0.343 0.000 0.569 3 T C -1.911 172.877 174.700 0.147 0.000 0.886 3 T CA 0.556 62.757 62.100 0.168 0.000 3.026 3 T CB -0.703 68.188 68.868 0.038 0.000 1.790 3 T HN -0.155 8.175 8.240 0.150 0.000 0.418 4 T N 4.475 119.182 114.554 0.256 0.000 3.254 4 T HA 0.325 4.728 4.350 0.088 0.000 0.385 4 T C -2.088 172.730 174.700 0.196 0.000 1.528 4 T CA -2.377 59.814 62.100 0.153 0.000 1.212 4 T CB 0.596 69.519 68.868 0.093 0.000 1.145 4 T HN -0.011 8.512 8.240 0.471 0.000 0.631 5 P HA 0.125 4.621 4.420 0.127 0.000 0.276 5 P C -1.502 175.911 177.300 0.188 0.000 1.243 5 P CA -0.589 62.602 63.100 0.150 0.000 0.768 5 P CB 0.131 31.900 31.700 0.116 0.000 0.856 6 I N -4.030 116.615 120.570 0.126 0.000 3.145 6 I HA 0.700 4.797 4.170 -0.254 -0.080 0.313 6 I C -2.052 174.100 176.117 0.058 0.000 1.122 6 I CA -2.718 58.558 61.300 -0.040 0.000 0.987 6 I CB 4.661 42.587 38.000 -0.124 0.000 1.236 6 I HN -0.471 7.716 8.210 0.147 0.112 0.453 7 I N -2.256 118.309 120.570 -0.009 0.000 2.828 7 I HA 0.498 4.893 4.170 0.112 -0.158 0.302 7 I C -1.597 174.557 176.117 0.062 0.000 1.101 7 I CA -1.895 59.470 61.300 0.109 0.000 1.031 7 I CB 5.016 43.210 38.000 0.324 0.000 1.231 7 I HN -0.446 7.672 8.210 -0.153 0.000 0.427 8 H N 4.623 123.784 119.070 0.151 0.000 2.595 8 H HA 0.607 5.461 4.556 0.086 -0.247 0.313 8 H C -0.333 175.047 175.328 0.087 0.000 1.023 8 H CA -2.135 53.976 56.048 0.105 0.000 1.218 8 H CB 1.999 31.832 29.762 0.117 0.000 1.403 8 H HN -0.010 8.414 8.280 0.239 0.000 0.477 9 L N 6.074 127.422 121.223 0.209 0.000 2.288 9 L HA 0.402 5.084 4.340 0.151 -0.252 0.283 9 L C -0.614 176.272 176.870 0.027 0.000 1.072 9 L CA -1.824 53.096 54.840 0.134 0.000 0.862 9 L CB -1.875 40.276 42.059 0.153 0.000 1.245 9 L HN 0.001 8.359 8.230 0.213 0.000 0.432 10 K N 4.219 124.622 120.400 0.005 0.000 2.110 10 K HA 0.471 4.940 4.320 -0.136 -0.230 0.263 10 K C -0.253 176.334 176.600 -0.021 0.000 0.975 10 K CA -1.301 54.947 56.287 -0.064 0.000 0.895 10 K CB 2.488 34.947 32.500 -0.070 0.000 1.060 10 K HN -0.367 7.911 8.250 0.047 0.000 0.448 11 G N 2.867 111.651 108.800 -0.027 0.000 3.358 11 G HA2 -0.078 3.888 3.960 0.010 0.000 0.106 11 G HA3 -0.078 3.889 3.960 0.012 0.000 0.106 11 G C -2.604 172.303 174.900 0.012 0.000 1.614 11 G CA 0.859 45.961 45.100 0.004 0.000 1.046 11 G HN -0.122 8.135 8.290 -0.056 0.000 0.320 12 D N -0.589 119.817 120.400 0.011 0.000 2.596 12 D HA 0.329 4.985 4.640 0.028 0.000 0.234 12 D C -0.833 175.475 176.300 0.013 0.000 1.181 12 D CA -0.842 53.169 54.000 0.019 0.000 0.856 12 D CB 3.767 44.580 40.800 0.022 0.000 1.498 12 D HN -0.537 7.838 8.370 0.009 0.000 0.446 13 A N 1.221 124.051 122.820 0.017 0.000 2.016 13 A HA -0.057 4.268 4.320 0.010 0.000 0.217 13 A C 1.066 178.664 177.584 0.024 0.000 1.162 13 A CA 2.633 54.680 52.037 0.017 0.000 0.662 13 A CB 0.682 19.695 19.000 0.023 0.000 0.812 13 A HN 0.428 8.591 8.150 0.022 0.000 0.450 14 N N -1.221 117.493 118.700 0.022 0.000 2.250 14 N HA -0.159 4.598 4.740 0.029 0.000 0.181 14 N C 1.549 177.079 175.510 0.033 0.000 1.017 14 N CA 2.924 55.990 53.050 0.026 0.000 0.866 14 N CB 0.316 38.814 38.487 0.018 0.000 0.985 14 N HN 0.145 8.515 8.380 0.019 0.021 0.429 15 I N -0.790 119.799 120.570 0.031 0.000 2.286 15 I HA -0.412 3.781 4.170 0.039 0.000 0.245 15 I C 1.868 178.014 176.117 0.049 0.000 1.104 15 I CA 2.948 64.271 61.300 0.038 0.000 1.397 15 I CB -0.280 37.739 38.000 0.032 0.000 1.072 15 I HN -0.215 8.010 8.210 0.025 0.000 0.417 16 L N -1.844 119.404 121.223 0.043 0.000 2.217 16 L HA -0.348 4.030 4.340 0.063 0.000 0.211 16 L C 1.759 178.661 176.870 0.054 0.000 1.107 16 L CA 2.963 57.833 54.840 0.049 0.000 0.783 16 L CB -0.460 41.617 42.059 0.030 0.000 0.919 16 L HN -0.428 7.822 8.230 0.032 0.000 0.442 17 K N -1.251 119.179 120.400 0.051 0.000 2.057 17 K HA -0.368 3.979 4.320 0.046 0.000 0.207 17 K C 2.184 178.832 176.600 0.081 0.000 1.049 17 K CA 4.019 60.339 56.287 0.055 0.000 0.931 17 K CB -0.160 32.370 32.500 0.050 0.000 0.714 17 K HN -0.424 7.741 8.250 0.044 0.111 0.440 18 C N -1.717 117.642 119.300 0.098 0.000 2.594 18 C HA -0.067 4.538 4.460 0.242 0.000 0.265 18 C C 1.745 176.834 174.990 0.165 0.000 1.351 18 C CA 1.691 60.805 59.018 0.161 0.000 1.744 18 C CB -0.393 27.413 27.740 0.110 0.000 1.890 18 C HN -0.501 7.775 8.230 0.077 0.000 0.551 19 L N 2.842 124.133 121.223 0.114 0.000 2.141 19 L HA -0.367 4.050 4.340 0.128 0.000 0.209 19 L C 0.842 177.777 176.870 0.107 0.000 1.094 19 L CA 3.023 57.933 54.840 0.117 0.000 0.763 19 L CB -0.308 41.815 42.059 0.105 0.000 0.908 19 L HN -0.074 8.035 8.230 0.092 0.176 0.437 20 R N -1.727 118.806 120.500 0.055 0.000 2.170 20 R HA -0.471 3.822 4.340 -0.079 0.000 0.242 20 R C 2.195 178.448 176.300 -0.078 0.000 1.145 20 R CA 3.457 59.526 56.100 -0.052 0.000 0.984 20 R CB -0.417 29.824 30.300 -0.097 0.000 0.869 20 R HN -0.561 7.727 8.270 0.060 0.018 0.455 21 Y N -1.362 118.922 120.300 -0.026 0.000 2.145 21 Y HA -0.368 4.151 4.550 -0.051 0.000 0.286 21 Y C 2.220 178.100 175.900 -0.033 0.000 1.145 21 Y CA 3.920 62.000 58.100 -0.034 0.000 1.148 21 Y CB -0.179 38.272 38.460 -0.015 0.000 0.981 21 Y HN -0.535 7.721 8.280 0.193 0.140 0.507 22 R N -2.543 118.079 120.500 0.203 0.000 2.092 22 R HA -0.374 4.053 4.340 0.145 0.000 0.231 22 R C 2.260 178.693 176.300 0.221 0.000 1.119 22 R CA 3.124 59.350 56.100 0.210 0.000 0.970 22 R CB -0.204 30.264 30.300 0.279 0.000 0.864 22 R HN -0.566 7.751 8.270 0.217 0.083 0.440 23 L N -2.088 119.215 121.223 0.132 0.000 2.131 23 L HA -0.233 4.303 4.340 0.326 0.000 0.210 23 L C 1.339 178.119 176.870 -0.149 0.000 1.092 23 L CA 2.486 57.344 54.840 0.029 0.000 0.759 23 L CB -1.018 40.862 42.059 -0.298 0.000 0.903 23 L HN -0.454 7.733 8.230 0.090 0.097 0.435 24 S N -2.686 112.899 115.700 -0.190 0.000 2.383 24 S HA -0.299 4.055 4.470 -0.194 0.000 0.227 24 S C 2.259 176.767 174.600 -0.154 0.000 1.026 24 S CA 3.154 61.250 58.200 -0.173 0.000 0.981 24 S CB 0.007 63.117 63.200 -0.150 0.000 0.818 24 S HN -0.465 7.632 8.310 -0.146 0.125 0.472 25 K N 0.394 120.627 120.400 -0.279 0.000 2.103 25 K HA -0.272 3.845 4.320 -0.338 0.000 0.207 25 K C 0.794 177.002 176.600 -0.652 0.000 1.048 25 K CA 2.088 58.034 56.287 -0.569 0.000 0.930 25 K CB 0.282 32.206 32.500 -0.960 0.000 0.716 25 K HN -0.567 7.443 8.250 -0.214 0.113 0.444 26 Y N -3.094 117.251 120.300 0.076 0.000 2.806 26 Y HA 0.200 4.814 4.550 0.107 0.000 0.364 26 Y C -0.644 175.370 175.900 0.189 0.000 1.101 26 Y CA -2.083 56.092 58.100 0.125 0.000 1.256 26 Y CB -1.257 37.294 38.460 0.152 0.000 1.363 26 Y HN -0.932 7.101 8.280 -0.223 0.114 0.592 27 K N 0.284 120.826 120.400 0.237 0.000 2.243 27 K HA -0.150 4.526 4.320 0.592 0.000 0.201 27 K C 0.570 177.338 176.600 0.279 0.000 1.051 27 K CA 2.008 58.506 56.287 0.351 0.000 0.970 27 K CB 0.140 32.788 32.500 0.248 0.000 0.755 27 K HN -0.328 7.994 8.250 0.121 0.000 0.465 28 Q N -2.866 117.055 119.800 0.202 0.000 2.248 28 Q HA -0.236 4.173 4.340 0.116 0.000 0.208 28 Q C 1.195 177.292 176.000 0.160 0.000 0.984 28 Q CA 2.215 58.107 55.803 0.149 0.000 0.875 28 Q CB -0.408 28.405 28.738 0.125 0.000 0.910 28 Q HN 0.259 8.640 8.270 0.185 0.000 0.433 29 L N -9.493 111.868 121.223 0.229 0.000 2.642 29 L HA 0.303 4.738 4.340 0.158 0.000 0.233 29 L C -0.968 176.086 176.870 0.306 0.000 1.077 29 L CA -0.446 54.529 54.840 0.225 0.000 0.879 29 L CB 1.297 43.488 42.059 0.221 0.000 1.151 29 L HN -0.930 7.440 8.230 0.289 0.033 0.495 30 Y N -0.655 119.779 120.300 0.222 0.000 2.309 30 Y HA -0.288 4.399 4.550 0.229 0.000 0.327 30 Y C -1.474 174.466 175.900 0.066 0.000 1.172 30 Y CA 1.362 59.564 58.100 0.169 0.000 1.280 30 Y CB 1.601 40.154 38.460 0.155 0.000 1.234 30 Y HN -0.937 7.525 8.280 0.468 0.099 0.512 31 E N 4.818 124.355 120.200 -1.105 0.000 2.329 31 E HA 0.109 4.070 4.350 -0.648 0.000 0.189 31 E C -0.487 175.310 176.600 -1.339 0.000 0.997 31 E CA -0.037 55.797 56.400 -0.944 0.000 1.062 31 E CB 2.883 32.304 29.700 -0.464 0.000 1.260 31 E HN -0.016 7.806 8.360 -0.896 0.000 0.490 32 Q N -3.425 115.800 119.800 -0.959 0.000 2.501 32 Q HA 0.361 4.576 4.340 -0.207 0.000 0.288 32 Q C -2.281 173.703 176.000 -0.027 0.000 1.051 32 Q CA -0.998 54.582 55.803 -0.372 0.000 0.788 32 Q CB 5.115 33.727 28.738 -0.210 0.000 1.469 32 Q HN -0.458 7.343 8.270 -0.783 0.000 0.416 33 V N -1.697 118.305 119.914 0.146 0.000 2.823 33 V HA 0.336 4.482 4.120 0.044 0.000 0.312 33 V C -1.619 174.505 176.094 0.051 0.000 1.072 33 V CA -2.746 59.619 62.300 0.108 0.000 0.937 33 V CB 3.450 35.360 31.823 0.144 0.000 1.013 33 V HN 0.072 8.352 8.190 0.149 0.000 0.430 34 S N 4.289 120.023 115.700 0.056 0.000 2.707 34 S HA 0.262 4.752 4.470 0.033 0.000 0.276 34 S C -0.683 173.982 174.600 0.108 0.000 1.179 34 S CA -1.210 57.033 58.200 0.073 0.000 0.992 34 S CB 1.575 64.844 63.200 0.115 0.000 1.030 34 S HN -0.154 8.107 8.310 0.061 0.085 0.554 35 S N -0.484 115.282 115.700 0.110 0.000 2.448 35 S HA 0.027 4.551 4.470 0.090 0.000 0.279 35 S C 0.120 174.855 174.600 0.226 0.000 1.195 35 S CA 0.051 58.323 58.200 0.121 0.000 1.051 35 S CB 0.443 63.691 63.200 0.079 0.000 0.948 35 S HN -0.058 8.297 8.310 0.075 0.000 0.493 36 T N 7.909 122.556 114.554 0.156 0.000 2.765 36 T HA -0.280 4.108 4.350 0.062 0.000 0.275 36 T C -0.092 174.709 174.700 0.168 0.000 1.007 36 T CA 1.222 63.384 62.100 0.105 0.000 1.175 36 T CB 0.347 69.235 68.868 0.034 0.000 0.993 36 T HN 0.278 8.581 8.240 0.106 0.000 0.510 37 W N 6.066 127.340 121.300 -0.043 0.000 3.518 37 W HA 0.390 5.049 4.660 -0.002 0.000 0.331 37 W C -2.643 173.867 176.519 -0.015 0.000 1.205 37 W CA -2.305 55.015 57.345 -0.040 0.000 0.956 37 W CB 0.530 29.930 29.460 -0.100 0.000 1.645 37 W HN -0.296 7.645 8.180 -0.397 0.000 0.615 38 H N -1.157 117.958 119.070 0.075 0.000 2.806 38 H HA 0.202 4.516 4.556 -0.403 0.000 0.367 38 H C -1.083 174.286 175.328 0.069 0.000 1.136 38 H CA -0.813 55.160 56.048 -0.124 0.000 1.178 38 H CB 3.285 33.060 29.762 0.022 0.000 1.718 38 H HN -0.218 8.400 8.280 0.563 0.000 0.540 39 W N 6.356 127.240 121.300 -0.694 0.000 2.469 39 W HA -0.226 4.617 4.660 0.306 0.000 0.321 39 W C -0.514 176.083 176.519 0.131 0.000 1.415 39 W CA 1.251 58.504 57.345 -0.153 0.000 1.308 39 W CB 0.248 29.509 29.460 -0.330 0.000 1.368 39 W HN 0.547 8.075 8.180 -1.088 0.000 0.546 40 T N 3.805 118.771 114.554 0.686 0.000 0.541 40 T HA -0.435 4.151 4.350 0.394 0.000 0.774 40 T C -2.349 172.601 174.700 0.417 0.000 0.992 40 T CA 0.975 63.354 62.100 0.465 0.000 4.077 40 T CB -0.623 68.458 68.868 0.356 0.000 2.303 40 T HN 0.154 8.852 8.240 0.763 0.000 0.398 41 C N 1.646 121.107 119.300 0.267 0.000 3.094 41 C HA 0.215 4.752 4.460 0.129 0.000 0.414 41 C C -0.315 174.733 174.990 0.096 0.000 0.993 41 C CA -0.381 58.732 59.018 0.159 0.000 1.217 41 C CB 1.435 29.250 27.740 0.125 0.000 1.603 41 C HN 0.124 8.489 8.230 0.225 0.000 0.564 42 T N 6.124 120.709 114.554 0.051 0.000 3.038 42 T HA 0.118 4.498 4.350 0.051 0.000 0.244 42 T C -0.229 174.486 174.700 0.025 0.000 1.016 42 T CA 1.823 63.947 62.100 0.041 0.000 1.098 42 T CB 0.425 69.315 68.868 0.037 0.000 0.954 42 T HN 0.661 8.907 8.240 0.011 0.000 0.469 43 D N -1.620 118.785 120.400 0.009 0.000 1.769 43 D HA 0.002 4.650 4.640 0.013 0.000 0.521 43 D C -0.519 175.777 176.300 -0.006 0.000 0.976 43 D CA 0.946 54.951 54.000 0.008 0.000 1.053 43 D CB 0.478 41.287 40.800 0.015 0.000 1.746 43 D HN 0.083 8.447 8.370 -0.010 0.000 0.532 44 G N 0.404 109.189 108.800 -0.026 0.000 3.400 44 G HA2 0.112 4.053 3.960 -0.033 0.000 0.167 44 G HA3 0.112 4.055 3.960 -0.030 0.000 0.167 44 G C -1.492 173.345 174.900 -0.105 0.000 1.196 44 G CA -0.143 44.931 45.100 -0.043 0.000 1.174 44 G HN -0.110 8.163 8.290 -0.027 0.000 0.681 45 K N -0.515 119.833 120.400 -0.088 0.000 2.349 45 K HA 0.312 4.461 4.320 -0.285 0.000 0.243 45 K C -1.462 175.124 176.600 -0.024 0.000 1.058 45 K CA -0.638 55.574 56.287 -0.125 0.000 0.871 45 K CB 2.152 34.609 32.500 -0.072 0.000 1.337 45 K HN -0.125 8.090 8.250 -0.059 0.000 0.469 46 H N 0.078 119.106 119.070 -0.069 0.000 3.582 46 H HA 0.016 4.564 4.556 -0.014 0.000 0.218 46 H C -2.096 173.247 175.328 0.025 0.000 1.325 46 H CA 0.441 56.482 56.048 -0.012 0.000 1.176 46 H CB 0.776 30.537 29.762 -0.001 0.000 2.765 46 H HN 0.376 8.805 8.280 0.047 -0.121 0.553 47 K N -2.424 118.022 120.400 0.076 0.000 4.387 47 K HA -0.231 4.277 4.320 0.046 -0.160 0.290 47 K C -2.024 174.645 176.600 0.115 0.000 0.936 47 K CA 0.886 57.218 56.287 0.075 0.000 0.890 47 K CB -2.147 30.387 32.500 0.055 0.000 1.617 47 K HN 0.045 8.308 8.250 0.021 0.000 0.437 48 N N -7.768 111.010 118.700 0.130 0.000 3.161 48 N HA -0.040 4.839 4.740 0.044 -0.112 0.174 48 N C -1.681 173.868 175.510 0.065 0.000 1.308 48 N CA -0.020 53.093 53.050 0.105 0.000 1.294 48 N CB 0.243 38.826 38.487 0.161 0.000 1.642 48 N HN -0.383 8.075 8.380 0.131 0.000 0.624 49 A N -1.039 121.768 122.820 -0.022 0.000 2.325 49 A HA 0.523 4.759 4.320 -0.237 -0.058 0.333 49 A C -1.285 176.095 177.584 -0.340 0.000 1.155 49 A CA -1.380 50.552 52.037 -0.175 0.000 0.814 49 A CB 2.705 21.658 19.000 -0.079 0.000 1.206 49 A HN -0.398 7.747 8.150 -0.009 0.000 0.482 50 I N 1.651 121.797 120.570 -0.707 0.000 2.474 50 I HA 0.513 4.651 4.170 -0.337 -0.171 0.294 50 I C -0.824 174.915 176.117 -0.630 0.000 1.005 50 I CA -1.309 59.596 61.300 -0.660 0.000 1.113 50 I CB 2.706 40.159 38.000 -0.912 0.000 1.289 50 I HN -0.000 7.582 8.210 -1.045 0.000 0.436 51 V N 6.577 126.409 119.914 -0.137 0.000 2.732 51 V HA 0.316 4.541 4.120 0.174 0.000 0.310 51 V C -1.688 174.595 176.094 0.315 0.000 1.053 51 V CA -3.356 59.011 62.300 0.111 0.000 0.957 51 V CB 3.893 35.770 31.823 0.089 0.000 1.018 51 V HN -0.129 8.025 8.190 -0.061 0.000 0.452 52 T N 9.025 123.782 114.554 0.338 0.000 2.801 52 T HA 0.474 5.122 4.350 0.155 -0.205 0.306 52 T C -0.058 174.637 174.700 -0.008 0.000 1.020 52 T CA -0.689 61.520 62.100 0.180 0.000 0.948 52 T CB -0.111 68.865 68.868 0.179 0.000 0.962 52 T HN -0.364 8.083 8.240 0.344 0.000 0.465 53 L N 6.819 127.969 121.223 -0.121 0.000 2.448 53 L HA 0.630 4.990 4.340 -0.176 -0.126 0.258 53 L C 0.176 176.725 176.870 -0.536 0.000 1.104 53 L CA -1.390 53.273 54.840 -0.296 0.000 0.800 53 L CB 1.352 43.160 42.059 -0.418 0.000 1.241 53 L HN 0.156 8.330 8.230 -0.094 0.000 0.472 54 T N -2.852 111.255 114.554 -0.745 0.000 2.923 54 T HA 0.529 4.557 4.350 -0.810 -0.165 0.311 54 T C -1.649 172.467 174.700 -0.973 0.000 1.183 54 T CA -1.566 60.061 62.100 -0.789 0.000 1.020 54 T CB 2.808 71.451 68.868 -0.375 0.000 1.165 54 T HN 0.059 7.905 8.240 -0.657 0.000 0.482 55 Y N 1.470 121.684 120.300 -0.143 0.000 2.833 55 Y HA 0.329 4.773 4.550 -0.176 0.000 0.323 55 Y C -0.364 175.478 175.900 -0.096 0.000 1.220 55 Y CA -1.302 56.721 58.100 -0.128 0.000 1.174 55 Y CB 2.500 40.917 38.460 -0.071 0.000 1.404 55 Y HN -0.376 7.682 8.280 -0.370 0.000 0.607 56 I N -3.096 117.548 120.570 0.123 0.000 3.194 56 I HA 0.073 4.251 4.170 0.014 0.000 0.271 56 I C 0.010 176.158 176.117 0.051 0.000 1.150 56 I CA 0.970 62.297 61.300 0.045 0.000 1.440 56 I CB 1.466 39.480 38.000 0.023 0.000 1.276 56 I HN -0.183 8.366 8.210 0.180 -0.232 0.457 57 S N -2.978 112.755 115.700 0.056 0.000 2.638 57 S HA 0.249 4.729 4.470 0.016 0.000 0.302 57 S C 0.611 175.213 174.600 0.003 0.000 1.096 57 S CA -2.043 56.169 58.200 0.021 0.000 0.953 57 S CB 3.377 66.581 63.200 0.006 0.000 1.107 57 S HN -0.856 7.498 8.310 0.073 0.000 0.503 58 T N 2.698 117.233 114.554 -0.032 0.000 2.746 58 T HA -0.356 3.953 4.350 -0.068 0.000 0.267 58 T C 2.029 176.677 174.700 -0.086 0.000 1.039 58 T CA 4.532 66.589 62.100 -0.071 0.000 1.142 58 T CB -0.436 68.374 68.868 -0.096 0.000 0.866 58 T HN 0.589 8.810 8.240 -0.032 0.000 0.444 59 S N 0.572 116.233 115.700 -0.065 0.000 2.419 59 S HA -0.350 4.076 4.470 -0.072 0.000 0.233 59 S C 2.076 176.622 174.600 -0.090 0.000 1.016 59 S CA 2.861 61.021 58.200 -0.067 0.000 0.974 59 S CB -0.482 62.694 63.200 -0.040 0.000 0.786 59 S HN 0.020 8.295 8.310 -0.047 0.006 0.492 60 Q N 0.213 119.961 119.800 -0.086 0.000 2.230 60 Q HA -0.256 4.049 4.340 -0.060 0.000 0.202 60 Q C 1.969 177.737 176.000 -0.386 0.000 0.963 60 Q CA 2.687 58.427 55.803 -0.106 0.000 0.866 60 Q CB -0.027 28.718 28.738 0.011 0.000 0.931 60 Q HN -0.471 7.628 8.270 -0.055 0.138 0.452 61 R N 0.262 120.437 120.500 -0.541 0.000 2.057 61 R HA -0.298 2.312 4.340 -2.882 0.000 0.229 61 R C 1.655 177.674 176.300 -0.469 0.000 1.136 61 R CA 3.379 58.817 56.100 -1.102 0.000 0.952 61 R CB -0.351 29.681 30.300 -0.446 0.000 0.848 61 R HN -0.528 7.432 8.270 -0.284 0.139 0.430 62 D N -2.193 118.067 120.400 -0.232 0.000 2.178 62 D HA -0.197 4.389 4.640 -0.090 0.000 0.201 62 D C 1.871 178.098 176.300 -0.122 0.000 0.980 62 D CA 3.193 57.118 54.000 -0.125 0.000 0.842 62 D CB -0.228 40.518 40.800 -0.091 0.000 0.948 62 D HN -0.604 7.640 8.370 -0.209 0.000 0.472 63 D N -1.260 119.064 120.400 -0.126 0.000 2.183 63 D HA -0.261 4.325 4.640 -0.090 0.000 0.203 63 D C 1.543 177.791 176.300 -0.086 0.000 0.969 63 D CA 3.628 57.575 54.000 -0.089 0.000 0.842 63 D CB 0.148 40.917 40.800 -0.052 0.000 0.957 63 D HN -0.618 7.641 8.370 -0.152 0.019 0.484 64 F N 0.736 120.552 119.950 -0.224 0.000 2.051 64 F HA -0.277 4.207 4.527 -0.071 0.000 0.296 64 F C 1.668 177.408 175.800 -0.101 0.000 1.122 64 F CA 3.169 61.092 58.000 -0.128 0.000 1.201 64 F CB 0.268 39.211 39.000 -0.095 0.000 0.978 64 F HN -0.598 7.537 8.300 -0.086 0.113 0.472 65 L N -6.330 114.546 121.223 -0.579 0.000 2.456 65 L HA -0.144 3.525 4.340 -1.118 0.000 0.224 65 L C 0.390 177.023 176.870 -0.395 0.000 1.148 65 L CA 2.295 56.759 54.840 -0.628 0.000 0.825 65 L CB -0.887 41.087 42.059 -0.141 0.000 0.937 65 L HN -0.546 7.673 8.230 -0.019 0.000 0.450 66 N N -3.455 115.068 118.700 -0.295 0.000 2.184 66 N HA 0.204 4.828 4.740 -0.194 0.000 0.206 66 N C -0.657 174.727 175.510 -0.209 0.000 1.151 66 N CA 0.550 53.477 53.050 -0.205 0.000 0.878 66 N CB 1.881 40.290 38.487 -0.131 0.000 1.014 66 N HN -0.406 7.633 8.380 -0.269 0.180 0.512 67 T N 0.824 115.211 114.554 -0.279 0.000 3.238 67 T HA 0.096 4.337 4.350 -0.183 0.000 0.242 67 T C 0.051 174.491 174.700 -0.434 0.000 0.980 67 T CA 0.978 62.924 62.100 -0.256 0.000 1.235 67 T CB 1.246 70.013 68.868 -0.169 0.000 1.069 67 T HN -0.498 7.402 8.240 -0.361 0.124 0.407 68 V N 3.145 122.665 119.914 -0.657 0.000 2.673 68 V HA -0.181 2.888 4.120 -1.753 0.000 0.303 68 V C -0.796 174.956 176.094 -0.570 0.000 1.046 68 V CA -0.207 61.455 62.300 -1.062 0.000 1.126 68 V CB 0.859 32.130 31.823 -0.920 0.000 0.934 68 V HN -0.557 7.303 8.190 -0.550 0.000 0.487 69 K N 9.463 129.633 120.400 -0.384 0.000 2.083 69 K HA -0.094 4.115 4.320 -0.185 0.000 0.246 69 K C -0.934 175.599 176.600 -0.111 0.000 1.160 69 K CA -0.357 55.829 56.287 -0.170 0.000 1.060 69 K CB -1.090 31.378 32.500 -0.053 0.000 1.417 69 K HN 0.243 8.240 8.250 -0.421 0.000 0.329 70 I N 4.370 124.846 120.570 -0.157 0.000 2.836 70 I HA -0.188 3.971 4.170 -0.017 0.000 0.285 70 I C -1.821 174.281 176.117 -0.026 0.000 1.174 70 I CA -1.850 59.406 61.300 -0.073 0.000 1.405 70 I CB 0.474 38.408 38.000 -0.110 0.000 1.385 70 I HN -0.540 7.508 8.210 -0.237 0.020 0.594 71 P HA 0.166 4.593 4.420 0.012 0.000 0.276 71 P C -0.535 176.770 177.300 0.009 0.000 1.230 71 P CA -0.607 62.503 63.100 0.017 0.000 0.776 71 P CB 0.835 32.555 31.700 0.034 0.000 0.888 72 N N 3.547 122.250 118.700 0.003 0.000 2.223 72 N HA -0.295 4.443 4.740 -0.003 0.000 0.185 72 N C 0.443 175.960 175.510 0.010 0.000 1.016 72 N CA 2.539 55.590 53.050 0.002 0.000 0.863 72 N CB -0.491 37.995 38.487 -0.001 0.000 0.983 72 N HN 0.296 8.678 8.380 0.003 0.000 0.429 73 T N -2.035 112.527 114.554 0.014 0.000 2.778 73 T HA -0.258 4.101 4.350 0.016 0.000 0.269 73 T C -0.298 174.414 174.700 0.021 0.000 1.050 73 T CA 1.758 63.868 62.100 0.018 0.000 1.137 73 T CB -0.145 68.735 68.868 0.020 0.000 0.860 73 T HN -0.065 8.167 8.240 0.014 0.016 0.468 74 V N -0.849 119.081 119.914 0.027 0.000 3.262 74 V HA 0.341 4.672 4.120 0.028 -0.194 0.313 74 V C -1.763 174.353 176.094 0.037 0.000 1.070 74 V CA -2.537 59.783 62.300 0.035 0.000 1.049 74 V CB 2.483 34.337 31.823 0.053 0.000 1.157 74 V HN -0.642 7.429 8.190 0.026 0.135 0.454 75 S N 0.273 116.002 115.700 0.049 0.000 2.619 75 S HA 0.203 4.699 4.470 0.042 0.000 0.280 75 S C -1.505 173.152 174.600 0.094 0.000 1.150 75 S CA -1.712 56.521 58.200 0.055 0.000 0.978 75 S CB 1.225 64.451 63.200 0.043 0.000 1.041 75 S HN -0.154 8.187 8.310 0.053 0.000 0.485 76 V N 3.094 123.070 119.914 0.104 0.000 2.498 76 V HA 0.372 4.752 4.120 0.219 -0.128 0.279 76 V C -0.920 175.267 176.094 0.154 0.000 1.048 76 V CA -1.452 60.950 62.300 0.171 0.000 0.967 76 V CB 0.319 32.250 31.823 0.181 0.000 0.988 76 V HN 0.129 8.360 8.190 0.069 0.000 0.473 77 S N 6.877 122.693 115.700 0.193 0.000 2.519 77 S HA 0.234 4.784 4.470 0.134 0.000 0.309 77 S C -0.287 174.417 174.600 0.172 0.000 1.100 77 S CA -1.541 56.762 58.200 0.173 0.000 1.059 77 S CB 2.320 65.643 63.200 0.206 0.000 1.008 77 S HN -0.078 8.372 8.310 0.234 0.000 0.478 78 T N 9.535 124.171 114.554 0.137 0.000 2.946 78 T HA -0.200 4.232 4.350 0.136 0.000 0.312 78 T C -0.004 174.772 174.700 0.128 0.000 1.066 78 T CA 2.455 64.629 62.100 0.124 0.000 1.138 78 T CB 0.423 69.345 68.868 0.089 0.000 1.014 78 T HN 0.505 8.815 8.240 0.116 0.000 0.544 79 G N 2.191 111.063 108.800 0.120 0.000 2.672 79 G HA2 0.153 4.189 3.960 0.127 0.000 0.292 79 G HA3 0.153 4.171 3.960 0.019 -0.047 0.292 79 G C -2.568 172.447 174.900 0.191 0.000 1.375 79 G CA -0.104 45.060 45.100 0.107 0.000 0.890 79 G HN -0.305 8.062 8.290 0.130 0.000 0.476 80 Y N 1.891 122.200 120.300 0.015 0.000 2.379 80 Y HA 0.272 4.837 4.550 0.024 0.000 0.342 80 Y C -1.593 174.309 175.900 0.004 0.000 1.126 80 Y CA -2.037 56.074 58.100 0.019 0.000 1.310 80 Y CB 0.556 39.034 38.460 0.030 0.000 1.115 80 Y HN 0.160 8.557 8.280 0.195 0.000 0.505 81 M N 7.088 126.801 119.600 0.188 0.000 2.213 81 M HA -0.190 4.265 4.480 -0.043 0.000 0.263 81 M C -0.058 176.144 176.300 -0.163 0.000 1.062 81 M CA 2.809 58.102 55.300 -0.011 0.000 1.105 81 M CB 0.800 33.401 32.600 0.000 0.000 1.385 81 M HN 0.251 8.694 8.290 0.254 0.000 0.417 82 T N -4.044 110.397 114.554 -0.188 0.000 4.210 82 T HA -0.408 3.904 4.350 -0.064 0.000 0.329 82 T C -1.206 173.424 174.700 -0.117 0.000 0.793 82 T CA 1.539 63.422 62.100 -0.361 0.000 1.935 82 T CB -2.083 66.293 68.868 -0.820 0.000 1.918 82 T HN -0.247 8.114 8.240 0.230 0.017 0.875 83 I N 0.000 120.548 120.570 -0.036 0.000 2.984 83 I HA 0.000 4.150 4.170 -0.033 0.000 0.288 83 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 83 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 83 I HN 0.000 8.186 8.210 0.004 0.026 0.494