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 1x5l_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQAA PSQVVVIRQE RAGQTSVSLL WQEPEQPNGI ILEYEIKYYE DATA SEQUENCE KDKEMQSYST LKAVTTRATV SGLKPGTRYV FQVRARTSAG CGRFSQAMEV DATA SEQUENCE ETGKPSGPSS G 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.790 117.490 115.700 -0.000 0.000 2.737 2 S HA 0.176 4.645 4.470 -0.001 0.000 0.269 2 S C -1.284 173.316 174.600 -0.001 0.000 1.150 2 S CA 0.119 58.319 58.200 -0.001 0.000 1.077 2 S CB 1.555 64.754 63.200 -0.001 0.000 1.075 2 S HN -0.125 8.185 8.310 -0.000 0.000 0.476 3 S N 5.454 121.153 115.700 -0.001 0.000 2.465 3 S HA 0.076 4.545 4.470 -0.001 0.000 0.279 3 S C 0.049 174.648 174.600 -0.002 0.000 1.201 3 S CA 0.361 58.560 58.200 -0.001 0.000 1.053 3 S CB 0.818 64.017 63.200 -0.001 0.000 0.953 3 S HN 0.163 8.473 8.310 -0.001 0.000 0.488 4 G N 2.400 111.199 108.800 -0.002 0.000 2.372 4 G HA2 0.141 4.100 3.960 -0.002 0.000 0.283 4 G HA3 0.141 4.100 3.960 -0.002 0.000 0.283 4 G C -1.196 173.702 174.900 -0.002 0.000 1.177 4 G CA -0.012 45.087 45.100 -0.002 0.000 0.842 4 G HN 0.274 8.564 8.290 -0.001 0.000 0.503 5 S N 0.318 116.016 115.700 -0.003 0.000 2.615 5 S HA 0.333 4.801 4.470 -0.003 0.000 0.268 5 S C -1.183 173.414 174.600 -0.004 0.000 1.146 5 S CA -0.113 58.085 58.200 -0.004 0.000 0.818 5 S CB 1.913 65.110 63.200 -0.004 0.000 1.111 5 S HN 0.111 8.419 8.310 -0.003 0.000 0.465 6 S N 0.885 116.582 115.700 -0.004 0.000 2.541 6 S HA 0.497 4.965 4.470 -0.004 0.000 0.271 6 S C -0.810 173.787 174.600 -0.006 0.000 1.133 6 S CA 0.109 58.307 58.200 -0.004 0.000 0.876 6 S CB 1.294 64.492 63.200 -0.004 0.000 1.105 6 S HN 0.225 8.532 8.310 -0.005 0.000 0.470 7 G N 2.099 110.896 108.800 -0.006 0.000 2.373 7 G HA2 0.006 3.962 3.960 -0.007 0.000 0.250 7 G HA3 0.006 3.961 3.960 -0.009 0.000 0.250 7 G C -1.923 172.972 174.900 -0.007 0.000 1.304 7 G CA -0.043 45.052 45.100 -0.007 0.000 0.948 7 G HN -0.213 8.074 8.290 -0.005 0.000 0.474 8 Q N 0.227 120.021 119.800 -0.009 0.000 2.240 8 Q HA 0.267 4.603 4.340 -0.007 0.000 0.260 8 Q C -0.244 175.749 176.000 -0.011 0.000 1.018 8 Q CA -0.720 55.077 55.803 -0.009 0.000 0.898 8 Q CB 1.738 30.470 28.738 -0.010 0.000 1.301 8 Q HN 0.137 8.400 8.270 -0.011 0.000 0.469 9 A N 0.269 123.083 122.820 -0.010 0.000 2.386 9 A HA 0.076 4.389 4.320 -0.011 0.000 0.248 9 A C -0.771 176.803 177.584 -0.016 0.000 1.082 9 A CA -0.364 51.666 52.037 -0.011 0.000 0.789 9 A CB 0.470 19.466 19.000 -0.007 0.000 1.025 9 A HN 0.115 8.260 8.150 -0.008 0.000 0.490 10 A N 1.683 124.491 122.820 -0.019 0.000 2.351 10 A HA 0.162 4.462 4.320 -0.033 0.000 0.257 10 A C -1.506 176.063 177.584 -0.026 0.000 1.087 10 A CA -1.515 50.505 52.037 -0.028 0.000 0.798 10 A CB 0.103 19.083 19.000 -0.033 0.000 1.033 10 A HN 0.131 8.271 8.150 -0.017 0.000 0.488 11 P HA -0.072 4.478 4.420 -0.013 -0.138 0.272 11 P C -0.923 176.368 177.300 -0.016 0.000 1.240 11 P CA -0.626 62.458 63.100 -0.026 0.000 0.791 11 P CB 1.205 32.877 31.700 -0.047 0.000 0.978 12 S N -1.722 113.982 115.700 0.006 0.000 2.626 12 S HA -0.108 4.366 4.470 0.007 0.000 0.257 12 S C -0.156 174.453 174.600 0.016 0.000 1.288 12 S CA -0.051 58.159 58.200 0.016 0.000 0.980 12 S CB 0.813 64.034 63.200 0.035 0.000 0.975 12 S HN -0.082 8.238 8.310 0.016 0.000 0.577 13 Q N 1.582 121.394 119.800 0.020 0.000 2.348 13 Q HA 0.165 4.506 4.340 0.002 0.000 0.265 13 Q C -0.364 175.661 176.000 0.041 0.000 0.998 13 Q CA -1.134 54.679 55.803 0.017 0.000 0.831 13 Q CB 1.376 30.117 28.738 0.006 0.000 1.251 13 Q HN 0.179 8.463 8.270 0.023 0.000 0.456 14 V N 6.096 126.043 119.914 0.054 0.000 2.557 14 V HA -0.163 4.011 4.120 0.091 0.000 0.301 14 V C -0.343 175.781 176.094 0.050 0.000 1.026 14 V CA 0.862 63.201 62.300 0.065 0.000 1.137 14 V CB 0.415 32.258 31.823 0.034 0.000 0.917 14 V HN 0.540 8.761 8.190 0.052 0.000 0.484 15 V N 0.840 120.790 119.914 0.060 0.000 3.276 15 V HA 0.146 4.296 4.120 0.050 0.000 0.319 15 V C -1.498 174.632 176.094 0.060 0.000 1.427 15 V CA -1.345 60.987 62.300 0.053 0.000 1.102 15 V CB -0.333 31.517 31.823 0.045 0.000 1.020 15 V HN 0.264 8.496 8.190 0.070 0.000 0.456 16 V N 2.686 122.648 119.914 0.081 0.000 2.376 16 V HA 0.162 4.322 4.120 0.067 0.000 0.287 16 V C -1.983 174.188 176.094 0.129 0.000 1.015 16 V CA -0.222 62.131 62.300 0.087 0.000 0.834 16 V CB 1.458 33.328 31.823 0.078 0.000 1.001 16 V HN -0.524 7.658 8.190 0.093 0.063 0.428 17 I N 6.430 127.063 120.570 0.105 0.000 2.656 17 I HA 0.409 4.863 4.170 0.198 -0.165 0.292 17 I C -1.137 175.025 176.117 0.075 0.000 1.144 17 I CA -0.995 60.381 61.300 0.128 0.000 1.038 17 I CB 3.922 41.990 38.000 0.113 0.000 1.244 17 I HN 0.259 8.515 8.210 0.076 0.000 0.420 18 R N 5.134 125.670 120.500 0.060 0.000 2.771 18 R HA 0.325 4.676 4.340 0.019 0.000 0.274 18 R C -2.304 173.989 176.300 -0.013 0.000 0.987 18 R CA -1.971 54.139 56.100 0.016 0.000 0.908 18 R CB 4.113 34.413 30.300 0.001 0.000 1.213 18 R HN 0.789 8.993 8.270 0.088 0.119 0.468 19 Q N 2.284 122.067 119.800 -0.028 0.000 2.296 19 Q HA 0.021 4.441 4.340 -0.091 -0.135 0.257 19 Q C -0.391 175.576 176.000 -0.055 0.000 0.942 19 Q CA -0.249 55.519 55.803 -0.059 0.000 0.939 19 Q CB 1.216 29.925 28.738 -0.049 0.000 1.198 19 Q HN 0.168 8.430 8.270 -0.014 0.000 0.429 20 E N 6.343 126.500 120.200 -0.072 0.000 2.060 20 E HA -0.103 4.213 4.350 -0.057 0.000 0.189 20 E C -1.106 175.461 176.600 -0.056 0.000 0.974 20 E CA 1.087 57.448 56.400 -0.066 0.000 0.808 20 E CB 0.548 30.200 29.700 -0.080 0.000 0.768 20 E HN 0.408 8.714 8.360 -0.090 0.000 0.453 21 R N -2.999 117.462 120.500 -0.064 0.000 2.518 21 R HA 0.193 4.510 4.340 -0.038 0.000 0.287 21 R C -2.127 174.141 176.300 -0.053 0.000 1.135 21 R CA -0.724 55.346 56.100 -0.050 0.000 0.967 21 R CB 2.363 32.635 30.300 -0.046 0.000 1.212 21 R HN -0.323 7.897 8.270 -0.083 0.000 0.422 22 A N 5.376 128.177 122.820 -0.032 0.000 2.366 22 A HA 0.255 4.556 4.320 -0.033 0.000 0.322 22 A C -0.897 176.686 177.584 -0.001 0.000 1.397 22 A CA -0.713 51.315 52.037 -0.015 0.000 0.984 22 A CB 0.459 19.467 19.000 0.013 0.000 1.149 22 A HN 0.464 8.649 8.150 -0.023 -0.049 0.540 23 G N 1.710 110.505 108.800 -0.008 0.000 2.588 23 G HA2 0.154 4.114 3.960 -0.000 0.000 0.281 23 G HA3 0.154 4.137 3.960 -0.010 -0.029 0.281 23 G C 0.217 175.129 174.900 0.020 0.000 1.236 23 G CA -1.065 44.035 45.100 -0.000 0.000 0.969 23 G HN 0.212 8.411 8.290 -0.023 0.077 0.504 24 Q N -1.658 118.154 119.800 0.020 0.000 2.083 24 Q HA -0.261 4.199 4.340 0.044 -0.094 0.198 24 Q C 0.671 176.698 176.000 0.045 0.000 0.969 24 Q CA 3.993 59.817 55.803 0.035 0.000 0.838 24 Q CB 0.065 28.819 28.738 0.027 0.000 0.900 24 Q HN 0.615 8.891 8.270 0.012 0.000 0.436 25 T N -9.757 104.811 114.554 0.023 0.000 2.975 25 T HA 0.054 4.427 4.350 0.038 0.000 0.257 25 T C -1.440 173.243 174.700 -0.028 0.000 1.003 25 T CA 0.679 62.788 62.100 0.014 0.000 0.932 25 T CB 0.473 69.349 68.868 0.013 0.000 1.087 25 T HN -0.328 7.919 8.240 0.012 0.000 0.512 26 S N 0.392 116.074 115.700 -0.030 0.000 2.513 26 S HA 0.864 5.467 4.470 -0.098 -0.191 0.299 26 S C -1.667 172.899 174.600 -0.057 0.000 1.087 26 S CA -1.762 56.400 58.200 -0.063 0.000 1.012 26 S CB 3.242 66.408 63.200 -0.057 0.000 1.044 26 S HN -0.793 7.510 8.310 -0.013 0.000 0.485 27 V N 1.747 121.604 119.914 -0.096 0.000 2.789 27 V HA 0.437 4.627 4.120 -0.092 -0.125 0.311 27 V C -1.589 174.368 176.094 -0.228 0.000 1.073 27 V CA -1.342 60.878 62.300 -0.134 0.000 0.921 27 V CB 4.402 36.165 31.823 -0.100 0.000 1.009 27 V HN 0.501 8.613 8.190 -0.130 0.000 0.426 28 S N 2.646 118.222 115.700 -0.207 0.000 2.681 28 S HA 0.897 5.426 4.470 -0.171 -0.162 0.299 28 S C -1.052 173.413 174.600 -0.225 0.000 1.113 28 S CA -2.537 55.553 58.200 -0.184 0.000 1.013 28 S CB 1.678 64.808 63.200 -0.117 0.000 1.076 28 S HN 0.069 8.279 8.310 -0.166 0.000 0.534 29 L N -0.394 120.750 121.223 -0.132 0.000 2.359 29 L HA 0.596 4.986 4.340 -0.105 -0.113 0.256 29 L C -1.742 175.125 176.870 -0.005 0.000 1.026 29 L CA -1.135 53.678 54.840 -0.046 0.000 0.828 29 L CB 4.201 46.297 42.059 0.062 0.000 1.406 29 L HN 0.514 8.690 8.230 -0.089 0.000 0.413 30 L N 0.613 121.865 121.223 0.049 0.000 2.596 30 L HA 0.642 4.958 4.340 -0.347 -0.184 0.265 30 L C -2.306 174.583 176.870 0.030 0.000 0.962 30 L CA -0.024 54.751 54.840 -0.107 0.000 0.891 30 L CB 3.629 45.611 42.059 -0.128 0.000 1.248 30 L HN 0.072 8.369 8.230 0.111 0.000 0.410 31 W N 5.131 126.354 121.300 -0.128 0.000 2.967 31 W HA 0.799 5.524 4.660 -0.089 -0.118 0.342 31 W C -2.901 173.532 176.519 -0.144 0.000 1.162 31 W CA -2.472 54.796 57.345 -0.128 0.000 1.085 31 W CB 2.244 31.614 29.460 -0.150 0.000 1.460 31 W HN 0.035 7.737 8.180 -0.798 0.000 0.584 32 Q N -2.199 117.669 119.800 0.112 0.000 2.306 32 Q HA 0.172 4.437 4.340 -0.125 0.000 0.269 32 Q C -0.290 175.783 176.000 0.123 0.000 1.053 32 Q CA -1.652 54.158 55.803 0.013 0.000 0.879 32 Q CB 1.740 30.493 28.738 0.026 0.000 1.344 32 Q HN -0.397 8.020 8.270 0.245 0.000 0.464 33 E N 0.368 120.615 120.200 0.078 0.000 2.398 33 E HA -0.054 4.445 4.350 0.249 0.000 0.263 33 E C -1.358 175.340 176.600 0.165 0.000 1.046 33 E CA -1.733 54.763 56.400 0.160 0.000 0.908 33 E CB 0.123 29.895 29.700 0.120 0.000 0.963 33 E HN 0.239 8.614 8.360 0.024 0.000 0.431 34 P HA 0.031 4.530 4.420 0.132 0.000 0.271 34 P C -0.328 177.030 177.300 0.096 0.000 1.216 34 P CA -0.177 63.012 63.100 0.149 0.000 0.771 34 P CB 0.823 32.619 31.700 0.161 0.000 0.864 35 E N 1.644 121.886 120.200 0.071 0.000 2.082 35 E HA -0.352 4.027 4.350 0.048 0.000 0.215 35 E C -0.042 176.585 176.600 0.045 0.000 1.048 35 E CA 2.272 58.702 56.400 0.050 0.000 0.869 35 E CB 0.013 29.736 29.700 0.039 0.000 0.773 35 E HN 0.304 8.706 8.360 0.071 0.000 0.466 36 Q N -2.807 117.017 119.800 0.040 0.000 2.401 36 Q HA 0.304 4.663 4.340 0.031 0.000 0.260 36 Q C -1.488 174.530 176.000 0.030 0.000 1.034 36 Q CA -2.111 53.711 55.803 0.031 0.000 0.737 36 Q CB 0.462 29.212 28.738 0.020 0.000 1.227 36 Q HN -0.023 8.271 8.270 0.040 0.000 0.488 37 P HA -0.021 4.415 4.420 0.027 0.000 0.219 37 P C -0.765 176.537 177.300 0.003 0.000 1.150 37 P CA 0.775 63.890 63.100 0.025 0.000 0.814 37 P CB 0.350 32.072 31.700 0.037 0.000 0.787 38 N N -1.704 116.999 118.700 0.006 0.000 2.758 38 N HA -0.334 4.408 4.740 0.002 0.000 0.248 38 N C -1.120 174.386 175.510 -0.007 0.000 1.076 38 N CA 1.228 54.278 53.050 -0.001 0.000 0.696 38 N CB -1.377 37.107 38.487 -0.006 0.000 0.979 38 N HN 0.112 8.477 8.380 0.013 0.023 0.550 39 G N -4.630 104.168 108.800 -0.003 0.000 2.293 39 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.282 39 G HA3 -0.184 3.768 3.960 -0.013 0.000 0.282 39 G C -2.086 172.809 174.900 -0.007 0.000 1.299 39 G CA -0.583 44.513 45.100 -0.007 0.000 1.018 39 G HN -0.403 7.889 8.290 0.003 0.000 0.478 40 I N 1.547 122.110 120.570 -0.012 0.000 2.331 40 I HA 0.077 4.246 4.170 -0.001 0.000 0.292 40 I C -0.655 175.441 176.117 -0.034 0.000 0.998 40 I CA -0.415 60.878 61.300 -0.012 0.000 1.267 40 I CB 1.132 39.128 38.000 -0.006 0.000 1.386 40 I HN 0.032 8.234 8.210 -0.014 0.000 0.476 41 I N 6.328 126.872 120.570 -0.044 0.000 2.325 41 I HA -0.084 4.007 4.170 -0.132 0.000 0.291 41 I C 0.384 176.449 176.117 -0.087 0.000 1.019 41 I CA -0.147 61.084 61.300 -0.114 0.000 1.302 41 I CB 0.264 38.137 38.000 -0.211 0.000 1.401 41 I HN 0.261 8.461 8.210 -0.016 0.000 0.485 42 L N 7.339 128.508 121.223 -0.091 0.000 1.988 42 L HA -0.145 4.183 4.340 -0.019 0.000 0.207 42 L C -0.030 176.824 176.870 -0.027 0.000 1.071 42 L CA 2.125 56.939 54.840 -0.044 0.000 0.744 42 L CB 0.325 42.361 42.059 -0.037 0.000 0.893 42 L HN 0.348 8.513 8.230 -0.109 0.000 0.433 43 E N -7.338 112.816 120.200 -0.076 0.000 2.396 43 E HA 0.163 4.615 4.350 0.100 -0.042 0.280 43 E C -2.129 174.423 176.600 -0.080 0.000 1.065 43 E CA -1.243 55.163 56.400 0.010 0.000 0.831 43 E CB 1.945 31.692 29.700 0.080 0.000 1.272 43 E HN -0.831 7.447 8.360 -0.137 0.000 0.443 44 Y N -1.086 119.296 120.300 0.137 0.000 2.320 44 Y HA 0.299 4.973 4.550 -0.001 -0.125 0.334 44 Y C -0.432 175.487 175.900 0.032 0.000 1.055 44 Y CA -0.384 57.752 58.100 0.061 0.000 1.143 44 Y CB 1.502 40.025 38.460 0.105 0.000 1.193 44 Y HN 0.790 9.270 8.280 0.492 0.095 0.477 45 E N 3.612 123.879 120.200 0.112 0.000 2.134 45 E HA 0.738 5.442 4.350 0.180 -0.246 0.278 45 E C -0.739 175.993 176.600 0.219 0.000 0.959 45 E CA -1.533 54.961 56.400 0.157 0.000 0.783 45 E CB 2.338 32.123 29.700 0.142 0.000 1.095 45 E HN 0.343 8.724 8.360 0.035 0.000 0.399 46 I N 6.783 127.494 120.570 0.236 0.000 2.392 46 I HA 0.401 4.938 4.170 0.230 -0.229 0.295 46 I C -1.171 175.142 176.117 0.326 0.000 0.985 46 I CA -1.352 60.102 61.300 0.257 0.000 1.221 46 I CB 2.406 40.536 38.000 0.216 0.000 1.366 46 I HN 0.739 8.981 8.210 0.238 0.111 0.467 47 K N 6.678 127.191 120.400 0.189 0.000 2.339 47 K HA 0.638 5.190 4.320 0.079 -0.185 0.264 47 K C -1.433 175.171 176.600 0.007 0.000 0.986 47 K CA -1.663 54.618 56.287 -0.009 0.000 0.866 47 K CB 2.480 34.658 32.500 -0.536 0.000 1.103 47 K HN 0.790 8.998 8.250 0.149 0.132 0.441 48 Y N 3.717 124.003 120.300 -0.025 0.000 2.361 48 Y HA 0.863 5.341 4.550 -0.549 -0.258 0.337 48 Y C -2.220 173.636 175.900 -0.073 0.000 0.965 48 Y CA -3.271 54.661 58.100 -0.280 0.000 1.091 48 Y CB 2.024 40.278 38.460 -0.343 0.000 1.182 48 Y HN 0.084 8.121 8.280 -0.405 0.000 0.450 49 Y N -1.854 118.453 120.300 0.012 0.000 2.597 49 Y HA 0.474 5.115 4.550 0.153 0.000 0.340 49 Y C -2.029 173.948 175.900 0.127 0.000 1.097 49 Y CA -2.948 55.207 58.100 0.092 0.000 1.037 49 Y CB 2.392 40.835 38.460 -0.028 0.000 1.305 49 Y HN -0.312 7.618 8.280 -0.584 0.000 0.463 50 E N 1.981 122.377 120.200 0.327 0.000 2.614 50 E HA -0.305 3.700 4.350 -0.786 -0.126 0.245 50 E C 0.479 177.107 176.600 0.046 0.000 1.039 50 E CA 1.221 57.543 56.400 -0.130 0.000 0.948 50 E CB -0.420 29.231 29.700 -0.081 0.000 0.937 50 E HN 0.646 9.233 8.360 0.378 0.000 0.498 51 K N 7.282 127.575 120.400 -0.178 0.000 2.034 51 K HA -0.339 4.013 4.320 0.055 0.000 0.214 51 K C 0.978 177.587 176.600 0.016 0.000 1.051 51 K CA 2.818 59.075 56.287 -0.051 0.000 0.931 51 K CB -0.144 32.273 32.500 -0.140 0.000 0.715 51 K HN 0.257 8.136 8.250 -0.439 0.108 0.446 52 D N -2.710 117.652 120.400 -0.064 0.000 2.123 52 D HA -0.109 4.515 4.640 -0.026 0.000 0.200 52 D C -0.502 175.781 176.300 -0.029 0.000 0.976 52 D CA 1.690 55.663 54.000 -0.044 0.000 0.831 52 D CB 0.419 41.180 40.800 -0.065 0.000 0.974 52 D HN 0.332 8.619 8.370 -0.138 0.000 0.469 53 K N -1.127 119.252 120.400 -0.034 0.000 2.292 53 K HA 0.163 4.463 4.320 -0.033 0.000 0.270 53 K C -1.431 175.158 176.600 -0.019 0.000 1.062 53 K CA -1.775 54.496 56.287 -0.027 0.000 0.916 53 K CB -0.427 32.057 32.500 -0.027 0.000 1.166 53 K HN -0.124 8.088 8.250 -0.064 0.000 0.458 54 E N 6.747 126.899 120.200 -0.080 0.000 1.996 54 E HA -0.010 4.138 4.350 -0.337 0.000 0.280 54 E C -0.783 175.706 176.600 -0.186 0.000 1.092 54 E CA -0.412 55.852 56.400 -0.225 0.000 0.862 54 E CB 0.213 29.755 29.700 -0.263 0.000 1.066 54 E HN 0.192 8.511 8.360 -0.070 0.000 0.396 55 M N 5.844 125.346 119.600 -0.163 0.000 2.180 55 M HA 0.060 4.495 4.480 -0.074 0.000 0.358 55 M C 0.301 176.538 176.300 -0.104 0.000 1.233 55 M CA -0.067 55.178 55.300 -0.092 0.000 1.114 55 M CB 0.691 33.274 32.600 -0.028 0.000 1.594 55 M HN 0.144 8.333 8.290 -0.167 0.000 0.467 56 Q N 1.309 121.065 119.800 -0.073 0.000 2.133 56 Q HA -0.324 3.980 4.340 -0.060 0.000 0.208 56 Q C 0.287 176.281 176.000 -0.009 0.000 0.991 56 Q CA 2.005 57.780 55.803 -0.047 0.000 0.867 56 Q CB 0.219 28.935 28.738 -0.037 0.000 0.911 56 Q HN 0.416 8.648 8.270 -0.063 0.000 0.417 57 S N -1.169 114.507 115.700 -0.040 0.000 2.409 57 S HA 0.010 4.399 4.470 -0.135 0.000 0.308 57 S C -1.158 173.385 174.600 -0.096 0.000 1.080 57 S CA -0.667 57.474 58.200 -0.099 0.000 1.081 57 S CB -0.142 62.992 63.200 -0.110 0.000 1.009 57 S HN -0.414 7.863 8.310 -0.045 0.005 0.502 58 Y N 3.643 123.882 120.300 -0.102 0.000 2.301 58 Y HA 0.140 4.627 4.550 -0.105 0.000 0.328 58 Y C -0.674 175.123 175.900 -0.173 0.000 1.242 58 Y CA -1.604 56.423 58.100 -0.121 0.000 1.323 58 Y CB 0.570 38.969 38.460 -0.102 0.000 1.266 58 Y HN -0.444 7.759 8.280 -0.128 0.000 0.527 59 S N 3.841 119.399 115.700 -0.236 0.000 2.480 59 S HA 0.280 4.573 4.470 -0.295 0.000 0.286 59 S C -0.846 173.521 174.600 -0.387 0.000 1.180 59 S CA -0.441 57.501 58.200 -0.430 0.000 1.075 59 S CB 0.919 63.721 63.200 -0.663 0.000 0.996 59 S HN 0.220 8.395 8.310 -0.224 0.000 0.487 60 T N 1.822 116.317 114.554 -0.098 0.000 2.925 60 T HA 0.881 5.564 4.350 0.177 -0.227 0.285 60 T C -0.851 173.983 174.700 0.224 0.000 1.021 60 T CA -2.236 59.938 62.100 0.123 0.000 1.042 60 T CB 1.775 70.746 68.868 0.172 0.000 1.037 60 T HN 0.285 8.458 8.240 -0.111 0.000 0.481 61 L N 1.982 123.387 121.223 0.303 0.000 2.409 61 L HA 0.354 4.848 4.340 0.257 0.000 0.272 61 L C -1.815 175.188 176.870 0.221 0.000 0.980 61 L CA -0.515 54.499 54.840 0.291 0.000 0.826 61 L CB 4.078 46.348 42.059 0.353 0.000 1.268 61 L HN 0.485 8.966 8.230 0.305 -0.069 0.407 62 K N 6.801 127.308 120.400 0.179 0.000 2.276 62 K HA 0.291 4.957 4.320 0.168 -0.244 0.285 62 K C -0.804 175.909 176.600 0.187 0.000 1.062 62 K CA -0.749 55.636 56.287 0.163 0.000 0.918 62 K CB -0.106 32.465 32.500 0.118 0.000 1.055 62 K HN 0.407 8.755 8.250 0.163 0.000 0.477 63 A N 5.799 128.770 122.820 0.251 0.000 2.356 63 A HA 0.442 4.896 4.320 0.223 0.000 0.310 63 A C -1.014 176.761 177.584 0.318 0.000 1.075 63 A CA -1.572 50.648 52.037 0.305 0.000 0.746 63 A CB 2.585 21.879 19.000 0.490 0.000 1.221 63 A HN 0.639 8.947 8.150 0.263 0.000 0.443 64 V N -0.010 120.033 119.914 0.215 0.000 2.878 64 V HA 0.171 4.411 4.120 0.201 0.000 0.250 64 V C -0.059 176.151 176.094 0.194 0.000 1.075 64 V CA 0.041 62.452 62.300 0.185 0.000 1.096 64 V CB 0.106 31.992 31.823 0.105 0.000 0.724 64 V HN 0.573 8.862 8.190 0.166 0.000 0.467 65 T N -0.135 114.496 114.554 0.128 0.000 2.919 65 T HA 0.281 4.649 4.350 0.030 0.000 0.282 65 T C -0.046 174.522 174.700 -0.220 0.000 1.020 65 T CA -1.789 60.305 62.100 -0.010 0.000 0.994 65 T CB 2.251 71.070 68.868 -0.082 0.000 1.180 65 T HN -0.469 7.846 8.240 0.125 0.000 0.566 66 T N -4.393 109.838 114.554 -0.537 0.000 3.163 66 T HA -0.160 2.986 4.350 -2.006 0.000 0.260 66 T C -0.597 173.146 174.700 -1.596 0.000 1.156 66 T CA 1.368 62.645 62.100 -1.372 0.000 1.072 66 T CB -0.223 68.053 68.868 -0.986 0.000 0.937 66 T HN 0.203 8.225 8.240 -0.364 0.000 0.528 67 R N -0.925 119.099 120.500 -0.793 0.000 2.637 67 R HA 0.530 4.692 4.340 -0.565 -0.161 0.291 67 R C -1.873 174.318 176.300 -0.182 0.000 0.963 67 R CA -1.232 54.581 56.100 -0.478 0.000 0.901 67 R CB 3.713 33.847 30.300 -0.277 0.000 1.160 67 R HN -0.990 6.865 8.270 -0.514 0.107 0.457 68 A N 1.911 124.714 122.820 -0.027 0.000 2.609 68 A HA 0.421 4.779 4.320 0.064 0.000 0.291 68 A C -2.854 174.735 177.584 0.009 0.000 1.096 68 A CA -0.270 51.823 52.037 0.094 0.000 0.684 68 A CB 3.254 22.440 19.000 0.310 0.000 1.282 68 A HN -0.186 7.926 8.150 -0.063 0.000 0.412 69 T N 1.773 116.320 114.554 -0.012 0.000 3.050 69 T HA 0.457 4.924 4.350 -0.121 -0.189 0.310 69 T C -0.820 173.820 174.700 -0.100 0.000 0.978 69 T CA -0.100 61.954 62.100 -0.077 0.000 1.013 69 T CB 1.845 70.674 68.868 -0.065 0.000 1.000 69 T HN 0.057 8.310 8.240 0.021 0.000 0.447 70 V N 7.934 127.735 119.914 -0.188 0.000 2.408 70 V HA -0.033 3.925 4.120 -0.271 0.000 0.267 70 V C -1.586 174.345 176.094 -0.272 0.000 1.047 70 V CA 0.398 62.504 62.300 -0.323 0.000 0.937 70 V CB 0.405 31.866 31.823 -0.604 0.000 0.999 70 V HN 0.877 8.934 8.190 -0.222 0.000 0.472 71 S N 7.272 122.856 115.700 -0.193 0.000 2.568 71 S HA 0.227 4.623 4.470 -0.123 0.000 0.302 71 S C 0.175 174.724 174.600 -0.085 0.000 1.082 71 S CA -0.639 57.491 58.200 -0.116 0.000 1.009 71 S CB 1.720 64.886 63.200 -0.056 0.000 1.069 71 S HN 0.269 8.484 8.310 -0.157 0.000 0.500 72 G N 2.132 110.902 108.800 -0.051 0.000 2.215 72 G HA2 -0.320 3.646 3.960 0.010 0.000 0.198 72 G HA3 -0.320 3.655 3.960 0.026 0.000 0.198 72 G C -1.313 173.585 174.900 -0.003 0.000 1.047 72 G CA -0.054 45.044 45.100 -0.003 0.000 0.747 72 G HN 0.316 8.575 8.290 -0.051 0.000 0.495 73 L N -3.091 118.099 121.223 -0.055 0.000 2.299 73 L HA 0.194 4.533 4.340 -0.001 0.000 0.268 73 L C -0.588 176.336 176.870 0.090 0.000 1.012 73 L CA -1.540 53.261 54.840 -0.064 0.000 0.816 73 L CB 2.222 44.033 42.059 -0.414 0.000 1.355 73 L HN -0.611 7.580 8.230 -0.064 0.000 0.457 74 K N -0.132 120.422 120.400 0.257 0.000 2.138 74 K HA 0.493 4.893 4.320 0.133 0.000 0.263 74 K C -1.840 174.887 176.600 0.213 0.000 0.965 74 K CA -2.762 53.650 56.287 0.208 0.000 0.868 74 K CB 0.779 33.393 32.500 0.190 0.000 1.083 74 K HN -0.010 8.525 8.250 0.475 0.000 0.443 75 P HA -0.033 4.633 4.420 0.111 -0.179 0.272 75 P C 0.785 178.135 177.300 0.083 0.000 1.240 75 P CA -0.252 62.908 63.100 0.099 0.000 0.791 75 P CB 0.414 32.152 31.700 0.063 0.000 0.978 76 G N 0.016 108.857 108.800 0.068 0.000 2.390 76 G HA2 -0.470 3.513 3.960 0.039 0.000 0.299 76 G HA3 -0.470 3.508 3.960 0.030 0.000 0.299 76 G C -0.828 174.084 174.900 0.019 0.000 1.002 76 G CA 0.868 45.992 45.100 0.040 0.000 0.979 76 G HN 0.252 8.585 8.290 0.072 0.000 0.513 77 T N 0.689 115.259 114.554 0.026 0.000 3.011 77 T HA 0.103 4.388 4.350 -0.107 0.000 0.303 77 T C -0.927 173.663 174.700 -0.182 0.000 0.997 77 T CA -1.314 60.727 62.100 -0.099 0.000 1.007 77 T CB 2.532 71.312 68.868 -0.147 0.000 1.017 77 T HN -0.682 7.603 8.240 0.089 0.008 0.443 78 R N 6.755 127.130 120.500 -0.209 0.000 2.679 78 R HA 0.057 4.539 4.340 -0.031 -0.160 0.268 78 R C -0.541 175.509 176.300 -0.417 0.000 1.044 78 R CA 1.224 57.221 56.100 -0.172 0.000 1.105 78 R CB 0.893 31.124 30.300 -0.114 0.000 0.989 78 R HN 0.548 8.715 8.270 -0.172 0.000 0.447 79 Y N 1.050 121.258 120.300 -0.154 0.000 2.421 79 Y HA 0.323 4.909 4.550 -0.339 -0.240 0.339 79 Y C -0.918 174.635 175.900 -0.578 0.000 0.996 79 Y CA -0.838 57.025 58.100 -0.395 0.000 1.046 79 Y CB 4.131 42.280 38.460 -0.517 0.000 1.226 79 Y HN 0.950 9.143 8.280 0.031 0.106 0.445 80 V N 3.756 123.304 119.914 -0.610 0.000 2.353 80 V HA 0.433 4.612 4.120 -0.316 -0.249 0.264 80 V C -0.265 175.453 176.094 -0.626 0.000 1.049 80 V CA -1.436 60.495 62.300 -0.615 0.000 0.896 80 V CB -0.812 30.516 31.823 -0.825 0.000 1.025 80 V HN 0.317 8.075 8.190 -0.720 0.000 0.475 81 F N 8.699 128.569 119.950 -0.133 0.000 2.371 81 F HA 0.458 5.176 4.527 -0.033 -0.211 0.329 81 F C -0.566 175.176 175.800 -0.096 0.000 1.107 81 F CA -0.934 57.027 58.000 -0.065 0.000 1.137 81 F CB 2.418 41.416 39.000 -0.003 0.000 1.214 81 F HN 0.071 8.392 8.300 0.035 0.000 0.536 82 Q N -0.796 119.072 119.800 0.114 0.000 2.406 82 Q HA 0.416 4.804 4.340 0.079 0.000 0.244 82 Q C -1.338 174.770 176.000 0.180 0.000 0.884 82 Q CA -0.656 55.179 55.803 0.054 0.000 0.813 82 Q CB 3.889 32.505 28.738 -0.204 0.000 1.368 82 Q HN 0.068 8.455 8.270 0.195 0.000 0.439 83 V N 5.312 125.260 119.914 0.058 0.000 2.509 83 V HA 0.229 4.433 4.120 -0.085 -0.135 0.284 83 V C -1.272 174.787 176.094 -0.058 0.000 1.047 83 V CA -0.275 61.928 62.300 -0.160 0.000 0.952 83 V CB 0.983 32.348 31.823 -0.764 0.000 0.988 83 V HN 0.491 8.692 8.190 0.019 0.000 0.469 84 R N 3.423 123.880 120.500 -0.073 0.000 2.740 84 R HA 0.503 4.776 4.340 -0.111 0.000 0.273 84 R C -2.533 173.720 176.300 -0.079 0.000 0.998 84 R CA -1.793 54.210 56.100 -0.162 0.000 0.900 84 R CB 3.855 33.783 30.300 -0.620 0.000 1.223 84 R HN 0.329 8.568 8.270 -0.051 0.000 0.466 85 A N -0.068 122.684 122.820 -0.113 0.000 2.301 85 A HA 0.278 4.253 4.320 -0.575 0.000 0.312 85 A C -1.997 175.424 177.584 -0.273 0.000 1.182 85 A CA -1.270 50.581 52.037 -0.310 0.000 0.826 85 A CB 2.030 20.882 19.000 -0.247 0.000 1.134 85 A HN 0.673 8.760 8.150 -0.104 0.000 0.501 86 R N 3.160 123.484 120.500 -0.292 0.000 2.534 86 R HA 0.389 4.629 4.340 -0.167 0.000 0.301 86 R C -1.639 174.565 176.300 -0.160 0.000 0.961 86 R CA -1.118 54.870 56.100 -0.187 0.000 0.871 86 R CB 3.344 33.563 30.300 -0.135 0.000 1.170 86 R HN -0.256 7.775 8.270 -0.399 0.000 0.446 87 T N 0.419 114.905 114.554 -0.114 0.000 2.900 87 T HA 0.493 4.790 4.350 -0.088 0.000 0.295 87 T C 0.169 174.835 174.700 -0.057 0.000 1.044 87 T CA -1.781 60.269 62.100 -0.084 0.000 0.995 87 T CB 3.288 72.111 68.868 -0.074 0.000 1.072 87 T HN -0.140 8.037 8.240 -0.105 0.000 0.473 88 S N 5.339 121.012 115.700 -0.044 0.000 2.389 88 S HA -0.488 3.965 4.470 -0.029 0.000 0.231 88 S C 1.567 176.150 174.600 -0.028 0.000 1.052 88 S CA 2.895 61.077 58.200 -0.030 0.000 1.053 88 S CB -0.097 63.090 63.200 -0.023 0.000 0.886 88 S HN 0.719 9.003 8.310 -0.044 0.000 0.456 89 A N -1.649 121.153 122.820 -0.029 0.000 1.869 89 A HA -0.229 4.079 4.320 -0.020 0.000 0.218 89 A C 0.189 177.756 177.584 -0.028 0.000 1.203 89 A CA 1.808 53.830 52.037 -0.025 0.000 0.638 89 A CB -0.038 18.947 19.000 -0.025 0.000 0.831 89 A HN 0.388 8.513 8.150 -0.031 0.006 0.450 90 G N -4.680 104.098 108.800 -0.037 0.000 2.791 90 G HA2 0.212 4.153 3.960 -0.033 0.000 0.158 90 G HA3 0.212 4.150 3.960 -0.036 0.000 0.158 90 G C -3.316 171.550 174.900 -0.057 0.000 1.193 90 G CA -0.108 44.969 45.100 -0.039 0.000 1.032 90 G HN -0.704 7.560 8.290 -0.044 0.000 0.557 91 C N -1.321 117.940 119.300 -0.065 0.000 2.783 91 C HA 0.354 4.746 4.460 -0.112 0.000 0.312 91 C C -0.318 174.607 174.990 -0.110 0.000 1.182 91 C CA -1.230 57.729 59.018 -0.098 0.000 1.432 91 C CB 3.119 30.802 27.740 -0.095 0.000 1.933 91 C HN 0.111 8.308 8.230 -0.054 0.000 0.473 92 G N 0.807 109.516 108.800 -0.152 0.000 2.568 92 G HA2 0.443 4.344 3.960 -0.097 0.000 0.293 92 G HA3 0.443 4.324 3.960 -0.131 0.000 0.293 92 G C -2.036 172.745 174.900 -0.199 0.000 1.347 92 G CA -1.084 43.931 45.100 -0.141 0.000 1.039 92 G HN -0.018 8.164 8.290 -0.180 0.000 0.523 93 R N -1.945 118.468 120.500 -0.145 0.000 2.546 93 R HA 0.210 4.467 4.340 -0.138 0.000 0.266 93 R C -0.649 175.539 176.300 -0.186 0.000 1.086 93 R CA -0.513 55.511 56.100 -0.127 0.000 1.160 93 R CB 1.615 31.899 30.300 -0.026 0.000 1.138 93 R HN 0.289 8.501 8.270 -0.097 0.000 0.567 94 F N -2.579 117.354 119.950 -0.029 0.000 2.379 94 F HA 0.003 4.504 4.527 -0.042 0.000 0.332 94 F C 0.550 176.332 175.800 -0.029 0.000 1.096 94 F CA -0.046 57.931 58.000 -0.038 0.000 1.105 94 F CB 1.622 40.590 39.000 -0.053 0.000 1.189 94 F HN 0.019 8.406 8.300 0.146 0.000 0.515 95 S N 2.213 118.032 115.700 0.199 0.000 2.612 95 S HA -0.136 4.456 4.470 0.072 -0.079 0.253 95 S C 0.194 174.850 174.600 0.093 0.000 1.346 95 S CA 0.156 58.416 58.200 0.100 0.000 0.976 95 S CB 1.463 64.697 63.200 0.056 0.000 0.949 95 S HN -0.109 8.350 8.310 0.249 0.000 0.584 96 Q N 0.294 120.131 119.800 0.063 0.000 2.432 96 Q HA -0.142 4.227 4.340 0.048 0.000 0.264 96 Q C 0.074 176.099 176.000 0.041 0.000 1.035 96 Q CA 0.669 56.502 55.803 0.049 0.000 0.908 96 Q CB 0.772 29.535 28.738 0.042 0.000 1.280 96 Q HN 0.274 8.578 8.270 0.057 0.000 0.455 97 A N 2.752 125.587 122.820 0.025 0.000 2.500 97 A HA -0.123 4.187 4.320 -0.017 0.000 0.285 97 A C -0.872 176.722 177.584 0.015 0.000 1.183 97 A CA 0.493 52.532 52.037 0.004 0.000 0.851 97 A CB -0.297 18.704 19.000 0.001 0.000 1.091 97 A HN 0.251 8.417 8.150 0.027 0.000 0.521 98 M N 5.220 124.840 119.600 0.033 0.000 2.144 98 M HA 0.118 4.635 4.480 0.061 0.000 0.356 98 M C -1.510 174.835 176.300 0.075 0.000 1.217 98 M CA 0.031 55.376 55.300 0.075 0.000 1.087 98 M CB 1.803 34.483 32.600 0.132 0.000 1.609 98 M HN -0.476 7.832 8.290 0.028 0.000 0.467 99 E N 6.487 126.727 120.200 0.066 0.000 2.134 99 E HA 0.275 4.636 4.350 0.018 0.000 0.278 99 E C -0.994 175.671 176.600 0.108 0.000 0.959 99 E CA -0.655 55.777 56.400 0.053 0.000 0.783 99 E CB 1.615 31.328 29.700 0.021 0.000 1.095 99 E HN 0.342 8.738 8.360 0.060 0.000 0.399 100 V N 5.359 125.367 119.914 0.156 0.000 2.808 100 V HA 0.220 4.424 4.120 0.140 0.000 0.308 100 V C -2.143 174.061 176.094 0.184 0.000 1.099 100 V CA -0.832 61.592 62.300 0.207 0.000 0.920 100 V CB 4.177 36.221 31.823 0.369 0.000 1.014 100 V HN 0.143 8.405 8.190 0.119 0.000 0.425 101 E N 5.721 126.002 120.200 0.135 0.000 2.176 101 E HA 0.215 4.638 4.350 0.123 0.000 0.267 101 E C -0.411 176.265 176.600 0.126 0.000 0.893 101 E CA -1.884 54.584 56.400 0.113 0.000 0.761 101 E CB 2.603 32.338 29.700 0.058 0.000 1.133 101 E HN 0.347 8.774 8.360 0.112 0.000 0.409 102 T N 3.050 117.699 114.554 0.158 0.000 2.726 102 T HA 0.006 4.427 4.350 0.118 0.000 0.294 102 T C 0.485 175.234 174.700 0.082 0.000 1.013 102 T CA -0.694 61.484 62.100 0.131 0.000 0.996 102 T CB 0.895 69.862 68.868 0.164 0.000 1.016 102 T HN -0.392 7.963 8.240 0.190 0.000 0.529 103 G N -0.883 107.954 108.800 0.062 0.000 2.354 103 G HA2 -0.084 3.899 3.960 0.038 0.000 0.266 103 G HA3 -0.084 3.897 3.960 0.034 0.000 0.266 103 G C -0.609 174.317 174.900 0.042 0.000 1.242 103 G CA -0.460 44.666 45.100 0.043 0.000 0.923 103 G HN -0.310 8.017 8.290 0.061 0.000 0.476 104 K N 5.334 125.755 120.400 0.034 0.000 2.414 104 K HA -0.054 4.364 4.320 0.034 -0.077 0.272 104 K C 0.048 176.663 176.600 0.026 0.000 0.993 104 K CA -0.696 55.609 56.287 0.030 0.000 0.964 104 K CB -0.224 32.289 32.500 0.022 0.000 0.925 104 K HN 0.220 8.488 8.250 0.031 0.000 0.487 105 P HA -0.114 4.319 4.420 0.022 0.000 0.219 105 P C 0.754 178.064 177.300 0.016 0.000 1.150 105 P CA 1.910 65.023 63.100 0.022 0.000 0.814 105 P CB 0.192 31.906 31.700 0.022 0.000 0.787 106 S N -0.869 114.840 115.700 0.015 0.000 2.393 106 S HA -0.260 4.217 4.470 0.011 0.000 0.234 106 S C 0.643 175.249 174.600 0.011 0.000 1.064 106 S CA 1.394 59.601 58.200 0.012 0.000 1.088 106 S CB 0.000 63.207 63.200 0.011 0.000 0.939 106 S HN 0.079 8.379 8.310 0.016 0.019 0.448 107 G N 0.599 109.406 108.800 0.012 0.000 2.561 107 G HA2 0.192 4.158 3.960 0.010 0.000 0.310 107 G HA3 0.192 4.157 3.960 0.009 0.000 0.310 107 G C -3.256 171.650 174.900 0.011 0.000 1.292 107 G CA -0.791 44.315 45.100 0.010 0.000 0.811 107 G HN -0.747 7.544 8.290 0.014 0.007 0.482 108 P HA 0.246 4.671 4.420 0.009 0.000 0.275 108 P C -0.808 176.498 177.300 0.009 0.000 1.270 108 P CA -0.657 62.449 63.100 0.009 0.000 0.791 108 P CB 1.092 32.796 31.700 0.006 0.000 1.089 109 S N -1.847 113.858 115.700 0.009 0.000 2.345 109 S HA -0.074 4.403 4.470 0.012 0.000 0.219 109 S C 0.422 175.026 174.600 0.007 0.000 1.031 109 S CA 1.076 59.281 58.200 0.009 0.000 0.984 109 S CB 0.147 63.352 63.200 0.008 0.000 0.874 109 S HN 0.152 8.466 8.310 0.007 0.000 0.451 110 S N 0.293 115.996 115.700 0.005 0.000 2.621 110 S HA 0.233 4.705 4.470 0.004 0.000 0.302 110 S C -0.953 173.649 174.600 0.003 0.000 1.093 110 S CA -0.363 57.839 58.200 0.003 0.000 1.017 110 S CB 1.506 64.707 63.200 0.002 0.000 1.077 110 S HN -0.548 7.764 8.310 0.004 0.000 0.517 111 G N 0.000 108.802 108.800 0.003 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 111 G CA 0.000 45.102 45.100 0.003 0.000 0.502 111 G HN 0.000 8.292 8.290 0.003 0.000 0.925