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 2cp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRL GDRVLVGGTK TGVVRYVGET DFAKGEWCGV ELDEPLGKND DATA SEQUENCE GAVAGTRYFQ CPPKFGLFAP IHKVIRIGSG PSSG 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 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.890 174.900 -0.017 0.000 0.946 1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 2 S N 2.626 118.316 115.700 -0.016 0.000 2.681 2 S HA 0.386 4.847 4.470 -0.016 0.000 0.313 2 S C -0.304 174.288 174.600 -0.013 0.000 1.137 2 S CA -0.135 58.056 58.200 -0.015 0.000 1.045 2 S CB 0.309 63.500 63.200 -0.015 0.000 1.208 2 S HN 0.012 8.312 8.310 -0.016 0.000 0.523 3 S N 5.074 120.767 115.700 -0.013 0.000 3.066 3 S HA 0.139 4.603 4.470 -0.011 0.000 0.235 3 S C 0.599 175.192 174.600 -0.011 0.000 0.995 3 S CA 0.472 58.666 58.200 -0.011 0.000 0.835 3 S CB 1.010 64.204 63.200 -0.011 0.000 0.814 3 S HN 0.378 8.679 8.310 -0.014 0.000 0.594 4 G N 0.755 109.548 108.800 -0.012 0.000 4.167 4 G HA2 0.022 3.974 3.960 -0.013 0.000 0.201 4 G HA3 0.022 3.975 3.960 -0.011 0.000 0.201 4 G C -1.189 173.703 174.900 -0.014 0.000 1.186 4 G CA 0.474 45.566 45.100 -0.012 0.000 0.979 4 G HN 0.172 8.454 8.290 -0.012 0.000 0.460 5 S N 2.575 118.268 115.700 -0.013 0.000 4.139 5 S HA 0.061 4.523 4.470 -0.014 0.000 0.215 5 S C -0.680 173.911 174.600 -0.015 0.000 1.390 5 S CA 0.139 58.331 58.200 -0.013 0.000 0.885 5 S CB -0.991 62.202 63.200 -0.011 0.000 1.560 5 S HN -0.087 8.216 8.310 -0.012 0.000 0.449 6 S N 3.184 118.873 115.700 -0.018 0.000 2.552 6 S HA 0.058 4.516 4.470 -0.020 0.000 0.272 6 S C -0.303 174.281 174.600 -0.027 0.000 1.150 6 S CA 0.120 58.307 58.200 -0.021 0.000 0.849 6 S CB 1.296 64.485 63.200 -0.018 0.000 1.113 6 S HN -0.143 8.108 8.310 -0.019 0.049 0.458 7 G N 3.186 111.965 108.800 -0.034 0.000 2.579 7 G HA2 -0.302 3.628 3.960 -0.051 0.000 0.222 7 G HA3 -0.302 3.633 3.960 -0.042 0.000 0.222 7 G C -1.573 173.296 174.900 -0.051 0.000 1.201 7 G CA 0.194 45.267 45.100 -0.045 0.000 0.710 7 G HN 0.275 8.545 8.290 -0.033 0.000 0.516 8 L N -1.629 119.569 121.223 -0.041 0.000 1.299 8 L HA -0.371 3.949 4.340 -0.034 0.000 0.392 8 L C -0.787 176.055 176.870 -0.046 0.000 1.003 8 L CA -0.168 54.647 54.840 -0.041 0.000 1.227 8 L CB -0.483 41.549 42.059 -0.044 0.000 0.619 8 L HN -0.533 7.583 8.230 -0.035 0.093 0.333 9 R N 2.388 122.865 120.500 -0.038 0.000 2.734 9 R HA -0.139 4.178 4.340 -0.037 0.000 0.266 9 R C 0.361 176.634 176.300 -0.044 0.000 1.044 9 R CA 0.086 56.164 56.100 -0.036 0.000 1.128 9 R CB 0.755 31.040 30.300 -0.026 0.000 1.010 9 R HN 0.203 8.454 8.270 -0.032 0.000 0.461 10 L N 2.397 123.595 121.223 -0.042 0.000 2.384 10 L HA -0.134 4.168 4.340 -0.064 0.000 0.258 10 L C -0.079 176.771 176.870 -0.034 0.000 1.266 10 L CA 0.957 55.770 54.840 -0.045 0.000 1.162 10 L CB -1.138 40.903 42.059 -0.031 0.000 1.375 10 L HN 0.282 8.491 8.230 -0.035 0.000 0.420 11 G N 3.056 111.831 108.800 -0.041 0.000 2.398 11 G HA2 -0.168 3.894 3.960 -0.040 0.000 0.221 11 G HA3 -0.168 3.779 3.960 -0.022 0.000 0.221 11 G C -1.767 173.117 174.900 -0.026 0.000 1.112 11 G CA -0.526 44.555 45.100 -0.032 0.000 0.823 11 G HN -0.191 8.038 8.290 -0.050 0.031 0.487 12 D N -0.507 119.875 120.400 -0.030 0.000 2.575 12 D HA 0.239 4.868 4.640 -0.017 0.000 0.236 12 D C -1.274 175.013 176.300 -0.021 0.000 1.075 12 D CA -1.298 52.689 54.000 -0.023 0.000 0.860 12 D CB 3.738 44.525 40.800 -0.022 0.000 1.475 12 D HN -0.548 7.799 8.370 -0.039 0.000 0.474 13 R N 3.264 123.756 120.500 -0.014 0.000 2.343 13 R HA -0.110 4.352 4.340 -0.009 -0.127 0.326 13 R C -1.125 175.169 176.300 -0.010 0.000 1.055 13 R CA 1.058 57.153 56.100 -0.009 0.000 0.961 13 R CB -0.092 30.206 30.300 -0.004 0.000 0.978 13 R HN 0.427 8.690 8.270 -0.012 0.000 0.443 14 V N 1.865 121.772 119.914 -0.011 0.000 2.864 14 V HA 0.555 4.713 4.120 -0.011 -0.045 0.314 14 V C -2.533 173.558 176.094 -0.006 0.000 1.073 14 V CA -3.004 59.289 62.300 -0.011 0.000 0.956 14 V CB 2.980 34.792 31.823 -0.017 0.000 1.023 14 V HN 0.947 9.019 8.190 -0.011 0.111 0.435 15 L N 2.951 124.171 121.223 -0.006 0.000 2.290 15 L HA 0.288 4.629 4.340 0.001 0.000 0.284 15 L C -1.343 175.526 176.870 -0.002 0.000 1.078 15 L CA -0.749 54.090 54.840 -0.002 0.000 0.815 15 L CB 1.630 43.687 42.059 -0.002 0.000 1.162 15 L HN 0.750 8.862 8.230 -0.008 0.113 0.435 16 V N 5.839 125.755 119.914 0.004 0.000 2.326 16 V HA 0.270 4.391 4.120 0.003 0.000 0.281 16 V C -0.348 175.753 176.094 0.011 0.000 1.015 16 V CA -0.913 61.392 62.300 0.009 0.000 0.823 16 V CB 0.179 32.014 31.823 0.019 0.000 1.009 16 V HN 0.452 8.646 8.190 0.006 0.000 0.436 17 G N 7.018 115.823 108.800 0.008 0.000 2.317 17 G HA2 -0.296 3.672 3.960 0.013 0.000 0.227 17 G HA3 -0.296 3.673 3.960 0.014 0.000 0.227 17 G C -0.350 174.555 174.900 0.008 0.000 1.042 17 G CA 0.220 45.327 45.100 0.011 0.000 0.623 17 G HN 0.558 8.849 8.290 0.003 0.000 0.509 18 G N -1.628 107.175 108.800 0.005 0.000 2.186 18 G HA2 -0.198 3.764 3.960 0.002 0.000 0.130 18 G HA3 -0.198 3.765 3.960 0.004 0.000 0.130 18 G C -0.481 174.422 174.900 0.004 0.000 1.031 18 G CA 0.028 45.130 45.100 0.004 0.000 0.697 18 G HN 0.090 8.288 8.290 0.005 0.096 0.494 19 T N -5.810 108.747 114.554 0.004 0.000 3.676 19 T HA -0.115 4.237 4.350 0.003 0.000 0.305 19 T C -0.142 174.560 174.700 0.004 0.000 0.871 19 T CA 0.349 62.451 62.100 0.004 0.000 1.057 19 T CB 1.117 69.987 68.868 0.003 0.000 1.136 19 T HN -0.371 7.872 8.240 0.005 0.000 0.560 20 K N 5.051 125.454 120.400 0.005 0.000 2.310 20 K HA 0.128 4.451 4.320 0.005 0.000 0.290 20 K C -0.915 175.690 176.600 0.009 0.000 1.077 20 K CA -0.308 55.983 56.287 0.006 0.000 0.922 20 K CB -0.063 32.440 32.500 0.005 0.000 1.057 20 K HN -0.216 8.037 8.250 0.006 0.000 0.479 21 T N 1.395 115.956 114.554 0.011 0.000 2.817 21 T HA 0.298 4.775 4.350 0.008 -0.122 0.293 21 T C -0.411 174.301 174.700 0.019 0.000 0.964 21 T CA -1.505 60.602 62.100 0.012 0.000 1.085 21 T CB 1.280 70.155 68.868 0.011 0.000 0.921 21 T HN 0.169 8.416 8.240 0.011 0.000 0.502 22 G N 2.793 111.602 108.800 0.015 0.000 2.733 22 G HA2 0.577 4.595 3.960 0.031 0.000 0.297 22 G HA3 0.577 4.571 3.960 0.023 -0.020 0.297 22 G C -2.636 172.265 174.900 0.001 0.000 1.422 22 G CA -0.144 44.967 45.100 0.019 0.000 0.942 22 G HN 0.559 8.854 8.290 0.008 0.000 0.510 23 V N 2.739 122.651 119.914 -0.003 0.000 2.546 23 V HA 0.348 4.584 4.120 -0.022 -0.129 0.284 23 V C 0.342 176.402 176.094 -0.057 0.000 1.050 23 V CA -1.784 60.501 62.300 -0.024 0.000 0.981 23 V CB 0.966 32.777 31.823 -0.019 0.000 0.990 23 V HN 0.032 8.228 8.190 0.010 0.000 0.474 24 V N 8.116 127.990 119.914 -0.066 0.000 2.529 24 V HA -0.248 3.927 4.120 -0.112 -0.122 0.292 24 V C -0.350 175.648 176.094 -0.159 0.000 1.028 24 V CA 2.387 64.625 62.300 -0.103 0.000 1.074 24 V CB -0.447 31.330 31.823 -0.077 0.000 0.958 24 V HN 0.610 8.665 8.190 -0.049 0.105 0.481 25 R N 6.075 126.389 120.500 -0.310 0.000 2.257 25 R HA 0.208 4.403 4.340 -0.242 0.000 0.195 25 R C -0.580 175.504 176.300 -0.360 0.000 0.921 25 R CA 0.228 56.052 56.100 -0.461 0.000 1.069 25 R CB 2.521 32.234 30.300 -0.978 0.000 1.115 25 R HN 0.630 8.692 8.270 -0.346 0.000 0.571 26 Y N -2.125 117.893 120.300 -0.471 0.000 2.534 26 Y HA 0.084 4.599 4.550 -0.059 0.000 0.345 26 Y C -2.528 173.354 175.900 -0.030 0.000 1.031 26 Y CA -0.519 57.499 58.100 -0.137 0.000 1.022 26 Y CB 3.569 42.092 38.460 0.105 0.000 1.292 26 Y HN -0.646 7.438 8.280 -0.326 0.000 0.459 27 V N 4.688 124.141 119.914 -0.768 0.000 2.610 27 V HA 0.414 4.468 4.120 -0.318 -0.126 0.298 27 V C -1.066 174.609 176.094 -0.699 0.000 1.067 27 V CA -0.776 61.208 62.300 -0.527 0.000 0.894 27 V CB 2.393 34.060 31.823 -0.260 0.000 1.015 27 V HN 0.169 7.694 8.190 -1.108 0.000 0.432 28 G N 6.482 115.008 108.800 -0.457 0.000 2.359 28 G HA2 -0.013 4.061 3.960 -0.170 0.000 0.293 28 G HA3 -0.013 3.733 3.960 -0.356 0.000 0.293 28 G C -2.179 172.673 174.900 -0.080 0.000 1.300 28 G CA 0.248 45.182 45.100 -0.276 0.000 0.888 28 G HN 0.197 8.323 8.290 -0.274 0.000 0.541 29 E N -0.075 120.116 120.200 -0.015 0.000 2.409 29 E HA 0.166 4.723 4.350 0.079 -0.159 0.257 29 E C 0.004 176.594 176.600 -0.017 0.000 1.150 29 E CA 0.854 57.270 56.400 0.026 0.000 0.942 29 E CB 0.842 30.552 29.700 0.017 0.000 0.979 29 E HN 0.123 8.467 8.360 -0.025 0.000 0.447 30 T N -0.987 113.485 114.554 -0.137 0.000 2.804 30 T HA 0.270 4.524 4.350 -0.160 0.000 0.272 30 T C -0.252 174.347 174.700 -0.169 0.000 0.986 30 T CA -1.881 60.060 62.100 -0.264 0.000 0.999 30 T CB 1.650 70.045 68.868 -0.788 0.000 1.307 30 T HN 0.100 8.260 8.240 -0.132 0.000 0.586 31 D N 0.043 120.411 120.400 -0.052 0.000 2.696 31 D HA 0.365 4.985 4.640 -0.034 0.000 0.269 31 D C -1.031 175.295 176.300 0.042 0.000 1.319 31 D CA 0.482 54.490 54.000 0.013 0.000 0.826 31 D CB 0.655 41.514 40.800 0.099 0.000 1.086 31 D HN 0.296 8.724 8.370 0.097 0.000 0.481 32 F N -1.783 118.085 119.950 -0.138 0.000 2.411 32 F HA 0.303 4.772 4.527 -0.096 0.000 0.286 32 F C -0.911 174.815 175.800 -0.124 0.000 0.858 32 F CA -0.457 57.453 58.000 -0.150 0.000 1.080 32 F CB 0.979 39.843 39.000 -0.227 0.000 0.961 32 F HN -0.724 7.086 8.300 -0.710 0.064 0.742 33 A N 1.336 123.511 122.820 -1.075 0.000 2.350 33 A HA 0.351 4.615 4.320 -0.094 0.000 0.324 33 A C -1.696 175.760 177.584 -0.213 0.000 1.118 33 A CA -1.007 50.764 52.037 -0.443 0.000 0.783 33 A CB 2.050 20.889 19.000 -0.269 0.000 1.236 33 A HN -0.587 6.043 8.150 -2.533 0.000 0.457 34 K N 2.336 122.752 120.400 0.027 0.000 2.382 34 K HA -0.139 4.182 4.320 0.002 0.000 0.275 34 K C 0.837 177.530 176.600 0.154 0.000 1.009 34 K CA 0.703 57.025 56.287 0.057 0.000 0.970 34 K CB 0.661 33.190 32.500 0.048 0.000 0.934 34 K HN 0.326 8.613 8.250 0.062 0.000 0.479 35 G N 3.785 112.643 108.800 0.097 0.000 2.549 35 G HA2 -0.286 3.694 3.960 0.033 0.000 0.404 35 G HA3 -0.286 3.707 3.960 0.054 0.000 0.404 35 G C -2.584 172.389 174.900 0.122 0.000 1.292 35 G CA -0.871 44.276 45.100 0.077 0.000 0.935 35 G HN 0.082 8.403 8.290 0.053 0.000 0.512 36 E N 0.538 120.755 120.200 0.027 0.000 2.175 36 E HA 0.170 4.597 4.350 0.130 0.000 0.278 36 E C -1.394 175.187 176.600 -0.031 0.000 0.969 36 E CA -0.386 56.044 56.400 0.050 0.000 0.796 36 E CB 1.759 31.453 29.700 -0.011 0.000 1.104 36 E HN 0.098 8.441 8.360 -0.027 0.000 0.395 37 W N 2.758 124.024 121.300 -0.056 0.000 2.719 37 W HA 0.232 4.894 4.660 0.003 0.000 0.352 37 W C -1.358 175.192 176.519 0.052 0.000 1.085 37 W CA -1.012 56.345 57.345 0.020 0.000 1.187 37 W CB 3.684 33.200 29.460 0.094 0.000 1.417 37 W HN 0.540 8.921 8.180 0.334 0.000 0.557 38 C N -0.167 119.335 119.300 0.335 0.000 2.364 38 C HA 0.567 5.264 4.460 0.162 -0.139 0.324 38 C C -0.253 174.935 174.990 0.330 0.000 1.234 38 C CA -0.904 58.246 59.018 0.220 0.000 1.417 38 C CB 3.172 30.943 27.740 0.053 0.000 2.101 38 C HN 1.092 9.424 8.230 0.358 0.112 0.466 39 G N 5.874 114.878 108.800 0.341 0.000 2.444 39 G HA2 0.143 4.325 3.960 0.166 0.000 0.303 39 G HA3 0.143 4.160 3.960 0.095 0.000 0.303 39 G C -2.114 172.713 174.900 -0.122 0.000 1.032 39 G CA -0.152 45.026 45.100 0.130 0.000 1.137 39 G HN 0.749 9.134 8.290 0.337 0.107 0.430 40 V N 7.062 126.952 119.914 -0.040 0.000 2.407 40 V HA 0.206 4.403 4.120 -0.082 -0.127 0.278 40 V C -1.300 174.781 176.094 -0.022 0.000 1.037 40 V CA -1.552 60.721 62.300 -0.044 0.000 0.900 40 V CB 0.829 32.653 31.823 0.002 0.000 0.983 40 V HN 0.117 8.322 8.190 0.025 0.000 0.459 41 E N 8.062 128.252 120.200 -0.017 0.000 2.174 41 E HA 0.386 4.963 4.350 0.117 -0.156 0.282 41 E C -1.320 175.338 176.600 0.096 0.000 0.992 41 E CA -1.547 54.897 56.400 0.073 0.000 0.803 41 E CB 2.200 31.946 29.700 0.076 0.000 1.090 41 E HN 0.405 8.627 8.360 -0.057 0.104 0.396 42 L N 5.011 126.321 121.223 0.145 0.000 2.448 42 L HA 0.094 4.629 4.340 0.084 -0.144 0.258 42 L C 0.083 177.094 176.870 0.235 0.000 1.104 42 L CA -0.493 54.423 54.840 0.127 0.000 0.800 42 L CB 1.217 43.310 42.059 0.057 0.000 1.241 42 L HN 0.613 8.945 8.230 0.170 0.000 0.472 43 D N -3.106 117.394 120.400 0.165 0.000 2.277 43 D HA -0.022 4.780 4.640 0.270 0.000 0.209 43 D C 0.103 176.551 176.300 0.247 0.000 0.970 43 D CA 0.893 55.021 54.000 0.213 0.000 0.874 43 D CB 0.692 41.560 40.800 0.112 0.000 0.982 43 D HN 0.157 8.585 8.370 0.097 0.000 0.504 44 E N -1.073 119.161 120.200 0.057 0.000 2.232 44 E HA 0.419 4.750 4.350 -0.033 0.000 0.264 44 E C -1.558 174.814 176.600 -0.379 0.000 0.973 44 E CA -2.920 53.426 56.400 -0.090 0.000 0.849 44 E CB 1.196 30.862 29.700 -0.056 0.000 1.198 44 E HN -0.344 8.038 8.360 0.037 0.000 0.407 45 P HA 0.136 4.226 4.420 -0.946 -0.238 0.235 45 P C -1.310 175.810 177.300 -0.300 0.000 1.720 45 P CA 0.403 63.162 63.100 -0.567 0.000 1.003 45 P CB -1.154 30.317 31.700 -0.382 0.000 1.968 46 L N -0.358 120.718 121.223 -0.245 0.000 3.218 46 L HA 0.261 4.533 4.340 -0.113 0.000 0.279 46 L C 0.235 177.048 176.870 -0.095 0.000 1.287 46 L CA -0.440 54.323 54.840 -0.129 0.000 1.024 46 L CB 0.801 42.811 42.059 -0.082 0.000 1.409 46 L HN 0.162 8.149 8.230 -0.293 0.067 0.580 47 G N -1.070 107.658 108.800 -0.121 0.000 2.705 47 G HA2 0.407 4.348 3.960 -0.031 0.000 0.299 47 G HA3 0.407 4.336 3.960 -0.052 0.000 0.299 47 G C -1.307 173.567 174.900 -0.044 0.000 1.315 47 G CA -0.797 44.267 45.100 -0.060 0.000 1.045 47 G HN -0.620 7.486 8.290 -0.193 0.068 0.517 48 K N -3.461 116.928 120.400 -0.018 0.000 2.387 48 K HA 0.175 4.483 4.320 -0.020 0.000 0.197 48 K C 0.472 177.064 176.600 -0.013 0.000 1.127 48 K CA 0.574 56.854 56.287 -0.011 0.000 0.950 48 K CB 1.462 33.968 32.500 0.010 0.000 1.017 48 K HN -0.184 8.061 8.250 -0.009 0.000 0.519 49 N N -0.526 118.166 118.700 -0.013 0.000 3.229 49 N HA 0.209 4.939 4.740 -0.017 0.000 0.315 49 N C -2.566 172.924 175.510 -0.034 0.000 1.520 49 N CA -0.544 52.495 53.050 -0.017 0.000 0.769 49 N CB 3.995 42.492 38.487 0.016 0.000 1.766 49 N HN -0.635 7.735 8.380 -0.017 0.000 0.618 50 D N -2.074 118.287 120.400 -0.064 0.000 2.788 50 D HA 0.088 4.715 4.640 -0.022 0.000 0.289 50 D C -0.042 176.063 176.300 -0.326 0.000 1.340 50 D CA -0.610 53.331 54.000 -0.098 0.000 0.831 50 D CB 0.050 40.819 40.800 -0.053 0.000 1.103 50 D HN 0.210 8.545 8.370 -0.058 0.000 0.476 51 G N -1.935 106.609 108.800 -0.426 0.000 2.176 51 G HA2 -0.448 3.064 3.960 -0.746 0.000 0.252 51 G HA3 -0.448 2.264 3.960 -2.079 0.000 0.252 51 G C -2.191 172.576 174.900 -0.221 0.000 1.024 51 G CA 0.411 45.028 45.100 -0.806 0.000 0.755 51 G HN 0.193 8.239 8.290 -0.298 0.065 0.507 52 A N -1.045 121.774 122.820 -0.000 0.000 2.357 52 A HA 0.690 5.121 4.320 -0.152 -0.202 0.295 52 A C -1.364 176.218 177.584 -0.004 0.000 1.121 52 A CA -1.443 50.556 52.037 -0.062 0.000 0.742 52 A CB 2.892 21.814 19.000 -0.131 0.000 1.181 52 A HN -0.513 7.630 8.150 0.027 0.023 0.454 53 V N 4.042 123.910 119.914 -0.076 0.000 2.293 53 V HA 0.100 4.138 4.120 -0.137 0.000 0.275 53 V C -0.004 176.014 176.094 -0.126 0.000 1.021 53 V CA -2.305 59.917 62.300 -0.129 0.000 0.815 53 V CB -0.833 30.885 31.823 -0.176 0.000 1.025 53 V HN 0.655 8.654 8.190 -0.161 0.094 0.448 54 A N 9.034 131.788 122.820 -0.110 0.000 2.869 54 A HA -0.306 3.968 4.320 -0.077 0.000 0.280 54 A C 0.188 177.716 177.584 -0.094 0.000 1.458 54 A CA 0.569 52.554 52.037 -0.087 0.000 0.776 54 A CB -1.487 17.474 19.000 -0.065 0.000 1.028 54 A HN 0.792 8.876 8.150 -0.110 0.000 0.547 55 G N -4.716 104.017 108.800 -0.111 0.000 2.284 55 G HA2 -0.316 3.578 3.960 -0.110 0.000 0.230 55 G HA3 -0.316 3.583 3.960 -0.101 0.000 0.230 55 G C -0.018 174.776 174.900 -0.177 0.000 1.021 55 G CA -0.099 44.929 45.100 -0.120 0.000 0.619 55 G HN 0.076 8.287 8.290 -0.110 0.013 0.510 56 T N 6.790 121.207 114.554 -0.228 0.000 2.750 56 T HA -0.253 3.897 4.350 -0.334 0.000 0.286 56 T C -1.435 172.915 174.700 -0.583 0.000 0.911 56 T CA 1.732 63.596 62.100 -0.394 0.000 1.130 56 T CB -0.194 68.422 68.868 -0.420 0.000 0.873 56 T HN -0.381 7.568 8.240 -0.185 0.180 0.536 57 R N 7.712 127.916 120.500 -0.494 0.000 2.246 57 R HA 0.458 4.750 4.340 -0.442 -0.217 0.332 57 R C 0.039 176.064 176.300 -0.458 0.000 0.974 57 R CA -0.948 54.884 56.100 -0.446 0.000 0.837 57 R CB 1.025 31.161 30.300 -0.273 0.000 1.145 57 R HN 0.314 8.359 8.270 -0.376 0.000 0.467 58 Y N 6.184 126.355 120.300 -0.215 0.000 2.365 58 Y HA -0.128 4.311 4.550 -0.184 0.000 0.293 58 Y C -0.241 175.695 175.900 0.060 0.000 1.119 58 Y CA 1.861 59.822 58.100 -0.232 0.000 1.203 58 Y CB 0.815 38.738 38.460 -0.895 0.000 1.026 58 Y HN -0.043 8.014 8.280 -0.371 0.000 0.549 59 F N -4.284 115.717 119.950 0.085 0.000 2.588 59 F HA 0.301 4.877 4.527 0.081 0.000 0.314 59 F C -1.598 174.227 175.800 0.042 0.000 1.134 59 F CA -2.215 55.837 58.000 0.088 0.000 0.961 59 F CB 1.612 40.698 39.000 0.143 0.000 1.239 59 F HN -0.973 7.151 8.300 -0.293 0.000 0.448 60 Q N 3.453 123.291 119.800 0.063 0.000 2.286 60 Q HA -0.010 4.258 4.340 -0.120 0.000 0.267 60 Q C -1.265 174.748 176.000 0.023 0.000 1.028 60 Q CA 0.584 56.372 55.803 -0.026 0.000 0.901 60 Q CB -0.139 28.601 28.738 0.003 0.000 1.183 60 Q HN 0.216 8.572 8.270 0.142 0.000 0.392 61 C N 4.944 124.203 119.300 -0.069 0.000 3.086 61 C HA 0.367 4.831 4.460 0.008 0.000 0.311 61 C C -2.626 172.338 174.990 -0.043 0.000 1.260 61 C CA -2.809 56.203 59.018 -0.010 0.000 1.426 61 C CB 3.537 31.340 27.740 0.105 0.000 1.826 61 C HN 0.261 8.402 8.230 -0.149 0.000 0.474 62 P HA 0.124 4.534 4.420 -0.017 0.000 0.272 62 P C -2.387 175.025 177.300 0.187 0.000 1.223 62 P CA -1.479 61.611 63.100 -0.017 0.000 0.784 62 P CB -0.457 31.104 31.700 -0.232 0.000 0.923 63 P HA -0.155 4.314 4.420 0.081 0.000 0.265 63 P C -0.643 176.784 177.300 0.212 0.000 1.193 63 P CA 0.199 63.385 63.100 0.142 0.000 0.765 63 P CB -0.023 31.725 31.700 0.080 0.000 0.823 64 K N -2.411 118.036 120.400 0.080 0.000 4.326 64 K HA -0.355 3.927 4.320 -0.063 0.000 0.299 64 K C -1.419 175.038 176.600 -0.238 0.000 1.005 64 K CA 1.193 57.436 56.287 -0.073 0.000 0.935 64 K CB -2.584 29.824 32.500 -0.154 0.000 1.551 64 K HN 0.546 8.828 8.250 0.054 0.000 0.438 65 F N -3.342 116.602 119.950 -0.009 0.000 2.149 65 F HA 0.125 4.655 4.527 0.005 0.000 0.332 65 F C -0.491 175.316 175.800 0.012 0.000 0.892 65 F CA 1.092 59.096 58.000 0.006 0.000 1.098 65 F CB 3.637 42.647 39.000 0.018 0.000 1.247 65 F HN -0.394 7.974 8.300 0.114 0.000 0.627 66 G N -1.656 107.263 108.800 0.198 0.000 2.372 66 G HA2 0.381 4.566 3.960 0.142 0.000 0.283 66 G HA3 0.381 4.437 3.960 0.160 0.000 0.283 66 G C -3.155 171.725 174.900 -0.034 0.000 1.177 66 G CA -0.692 44.476 45.100 0.114 0.000 0.842 66 G HN -0.475 7.934 8.290 0.197 0.000 0.503 67 L N 3.224 124.413 121.223 -0.058 0.000 2.404 67 L HA 0.497 4.817 4.340 -0.033 0.000 0.272 67 L C -1.917 174.962 176.870 0.015 0.000 0.980 67 L CA -0.960 53.864 54.840 -0.027 0.000 0.836 67 L CB 3.489 45.569 42.059 0.036 0.000 1.238 67 L HN 0.530 8.635 8.230 -0.028 0.108 0.408 68 F N 6.139 126.224 119.950 0.225 0.000 2.471 68 F HA 0.074 4.815 4.527 0.357 0.000 0.365 68 F C -0.750 175.322 175.800 0.452 0.000 1.095 68 F CA -0.096 58.100 58.000 0.327 0.000 1.174 68 F CB 0.048 39.192 39.000 0.240 0.000 1.105 68 F HN 0.494 8.878 8.300 0.140 0.000 0.535 69 A N 4.052 127.264 122.820 0.654 0.000 2.475 69 A HA 0.636 5.310 4.320 0.591 0.000 0.301 69 A C -3.146 174.517 177.584 0.131 0.000 1.059 69 A CA -2.790 49.506 52.037 0.431 0.000 0.710 69 A CB 1.862 20.967 19.000 0.174 0.000 1.288 69 A HN 0.432 8.935 8.150 0.589 0.000 0.408 70 P HA -0.109 3.563 4.420 -1.247 0.000 0.266 70 P C 0.332 177.257 177.300 -0.625 0.000 1.193 70 P CA -0.148 62.360 63.100 -0.987 0.000 0.770 70 P CB 0.467 31.332 31.700 -1.392 0.000 0.836 71 I N 3.802 124.081 120.570 -0.485 0.000 2.163 71 I HA -0.448 3.626 4.170 -0.160 0.000 0.243 71 I C 0.998 176.977 176.117 -0.231 0.000 1.085 71 I CA 3.129 64.285 61.300 -0.241 0.000 1.347 71 I CB 0.428 38.356 38.000 -0.119 0.000 1.044 71 I HN -0.344 7.564 8.210 -0.504 0.000 0.408 72 H N -3.415 115.570 119.070 -0.142 0.000 2.518 72 H HA -0.158 4.347 4.556 -0.084 0.000 0.289 72 H C 0.267 175.541 175.328 -0.090 0.000 1.051 72 H CA 1.435 57.419 56.048 -0.107 0.000 1.280 72 H CB -0.631 29.062 29.762 -0.115 0.000 1.380 72 H HN 0.262 8.263 8.280 -0.466 0.000 0.566 73 K N -1.222 118.946 120.400 -0.387 0.000 2.500 73 K HA 0.180 4.454 4.320 -0.076 0.000 0.206 73 K C -1.588 174.940 176.600 -0.121 0.000 1.034 73 K CA -0.335 55.832 56.287 -0.201 0.000 1.179 73 K CB 0.337 32.680 32.500 -0.262 0.000 0.884 73 K HN -0.528 7.099 8.250 -0.740 0.179 0.493 74 V N -1.083 118.770 119.914 -0.101 0.000 2.540 74 V HA 0.377 4.471 4.120 -0.043 0.000 0.302 74 V C -0.595 175.478 176.094 -0.035 0.000 1.035 74 V CA -1.795 60.470 62.300 -0.057 0.000 0.873 74 V CB 1.967 33.755 31.823 -0.058 0.000 0.992 74 V HN -0.557 7.466 8.190 -0.112 0.100 0.428 75 I N 6.501 127.058 120.570 -0.022 0.000 2.460 75 I HA 0.265 4.426 4.170 -0.015 0.000 0.298 75 I C -1.326 174.782 176.117 -0.014 0.000 0.989 75 I CA -1.423 59.868 61.300 -0.015 0.000 1.173 75 I CB 2.679 40.674 38.000 -0.009 0.000 1.338 75 I HN 0.408 8.606 8.210 -0.020 0.000 0.456 76 R N 5.746 126.238 120.500 -0.013 0.000 2.486 76 R HA 0.073 4.404 4.340 -0.014 0.000 0.286 76 R C -0.498 175.797 176.300 -0.009 0.000 0.999 76 R CA 0.051 56.143 56.100 -0.013 0.000 0.993 76 R CB 1.269 31.561 30.300 -0.014 0.000 1.084 76 R HN 0.367 8.630 8.270 -0.013 0.000 0.487 77 I N 2.999 123.564 120.570 -0.008 0.000 3.339 77 I HA 0.102 4.269 4.170 -0.005 0.000 0.285 77 I C 0.339 176.452 176.117 -0.006 0.000 1.201 77 I CA 0.216 61.512 61.300 -0.006 0.000 1.434 77 I CB 0.520 38.517 38.000 -0.004 0.000 1.152 77 I HN 0.181 8.385 8.210 -0.010 0.000 0.443 78 G N 0.438 109.233 108.800 -0.007 0.000 2.444 78 G HA2 0.044 4.001 3.960 -0.006 0.000 0.268 78 G HA3 0.044 4.000 3.960 -0.008 0.000 0.268 78 G C -1.189 173.707 174.900 -0.007 0.000 1.203 78 G CA -0.388 44.708 45.100 -0.007 0.000 0.835 78 G HN -0.158 8.127 8.290 -0.009 0.000 0.543 79 S N 1.146 116.843 115.700 -0.006 0.000 2.519 79 S HA 0.196 4.662 4.470 -0.007 0.000 0.309 79 S C 0.293 174.889 174.600 -0.006 0.000 1.100 79 S CA -0.603 57.594 58.200 -0.006 0.000 1.059 79 S CB 2.173 65.370 63.200 -0.005 0.000 1.008 79 S HN -0.078 8.228 8.310 -0.005 0.000 0.478 80 G N 4.021 112.817 108.800 -0.007 0.000 2.518 80 G HA2 0.159 4.115 3.960 -0.006 0.000 0.213 80 G HA3 0.159 4.115 3.960 -0.007 0.000 0.213 80 G C -1.437 173.459 174.900 -0.005 0.000 1.226 80 G CA 0.456 45.552 45.100 -0.006 0.000 0.822 80 G HN 0.450 8.735 8.290 -0.007 0.000 0.546 81 P HA 0.108 4.525 4.420 -0.005 0.000 0.231 81 P C -1.654 175.643 177.300 -0.004 0.000 1.756 81 P CA 0.008 63.105 63.100 -0.005 0.000 0.990 81 P CB -2.107 29.590 31.700 -0.005 0.000 1.973 82 S N 0.273 115.971 115.700 -0.004 0.000 2.632 82 S HA 0.244 4.712 4.470 -0.003 0.000 0.289 82 S C -0.393 174.205 174.600 -0.003 0.000 1.115 82 S CA -0.718 57.480 58.200 -0.004 0.000 0.889 82 S CB 2.772 65.970 63.200 -0.004 0.000 1.116 82 S HN -0.014 8.225 8.310 -0.004 0.069 0.486 83 S N -0.100 115.599 115.700 -0.003 0.000 3.448 83 S HA 0.120 4.589 4.470 -0.002 0.000 0.254 83 S C 0.322 174.921 174.600 -0.002 0.000 1.102 83 S CA 0.336 58.534 58.200 -0.002 0.000 0.797 83 S CB 0.710 63.909 63.200 -0.002 0.000 0.891 83 S HN 0.326 8.635 8.310 -0.003 0.000 0.474 84 G N 0.000 108.799 108.800 -0.002 0.000 5.446 84 G HA2 0.000 nan 3.960 nan 0.000 0.244 84 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 84 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 84 G HN 0.000 8.289 8.290 -0.002 0.000 0.925