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 1tr0_1_X DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.872 68.868 0.006 0.000 0.612 4 R N 3.523 124.029 120.500 0.011 0.000 2.488 4 R HA 0.240 4.580 4.340 -0.000 0.000 0.317 4 R C -0.111 176.198 176.300 0.015 0.000 0.941 4 R CA 1.086 57.194 56.100 0.014 0.000 1.076 4 R CB 0.344 30.655 30.300 0.017 0.000 0.917 4 R HN 0.481 8.751 8.270 -0.000 0.000 0.407 5 T N 3.935 118.497 114.554 0.015 0.000 2.832 5 T HA 0.395 4.745 4.350 -0.000 0.000 0.313 5 T C -1.857 172.856 174.700 0.023 0.000 1.035 5 T CA -1.760 60.350 62.100 0.017 0.000 0.950 5 T CB 0.865 69.742 68.868 0.014 0.000 0.984 5 T HN 0.351 8.591 8.240 -0.000 0.000 0.486 6 P HA 0.315 4.735 4.420 -0.000 0.000 0.269 6 P C -0.529 176.802 177.300 0.051 0.000 1.215 6 P CA -0.622 62.507 63.100 0.048 0.000 0.780 6 P CB 0.673 32.410 31.700 0.061 0.000 0.898 7 K N 2.098 122.534 120.400 0.059 0.000 2.267 7 K HA 0.296 4.616 4.320 -0.000 0.000 0.282 7 K C -0.246 176.475 176.600 0.202 0.000 1.078 7 K CA -0.179 56.150 56.287 0.069 0.000 0.903 7 K CB -0.510 31.927 32.500 -0.106 0.000 1.111 7 K HN 0.367 8.617 8.250 -0.000 0.000 0.475 8 L N 3.461 124.772 121.223 0.147 0.000 2.452 8 L HA 0.300 4.640 4.340 -0.000 0.000 0.267 8 L C -0.185 176.761 176.870 0.126 0.000 1.188 8 L CA -0.904 54.007 54.840 0.119 0.000 0.821 8 L CB 0.965 43.047 42.059 0.039 0.000 1.102 8 L HN 0.257 8.487 8.230 -0.000 0.000 0.470 9 V N 1.964 121.898 119.914 0.033 0.000 2.417 9 V HA 0.325 4.445 4.120 -0.000 0.000 0.291 9 V C -0.052 175.982 176.094 -0.100 0.000 1.024 9 V CA -0.671 61.545 62.300 -0.139 0.000 0.861 9 V CB 1.624 33.328 31.823 -0.198 0.000 0.985 9 V HN 0.562 8.752 8.190 -0.000 0.000 0.436 10 K N 3.223 123.425 120.400 -0.329 0.000 2.185 10 K HA 0.466 4.786 4.320 -0.000 0.000 0.269 10 K C -0.830 175.588 176.600 -0.304 0.000 0.987 10 K CA -0.427 55.628 56.287 -0.387 0.000 0.865 10 K CB 0.778 32.806 32.500 -0.788 0.000 1.090 10 K HN 0.777 9.027 8.250 -0.000 0.000 0.450 11 H N 1.465 120.468 119.070 -0.112 0.000 2.638 11 H HA 0.446 5.002 4.556 -0.000 0.000 0.303 11 H C -1.276 174.102 175.328 0.083 0.000 1.034 11 H CA -0.255 55.800 56.048 0.012 0.000 1.225 11 H CB 0.814 30.652 29.762 0.128 0.000 1.394 11 H HN 0.528 8.808 8.280 -0.000 0.000 0.477 12 T N 6.857 121.309 114.554 -0.170 0.000 2.770 12 T HA 0.301 4.651 4.350 -0.000 0.000 0.283 12 T C -0.872 173.775 174.700 -0.088 0.000 0.988 12 T CA -0.641 61.422 62.100 -0.062 0.000 0.957 12 T CB 0.520 69.469 68.868 0.135 0.000 0.930 12 T HN 0.478 8.718 8.240 -0.000 0.000 0.443 13 L N 5.545 126.780 121.223 0.019 0.000 2.313 13 L HA 0.638 4.978 4.340 -0.000 0.000 0.283 13 L C -1.303 175.743 176.870 0.293 0.000 1.013 13 L CA -0.514 54.438 54.840 0.187 0.000 0.816 13 L CB 0.649 42.933 42.059 0.374 0.000 1.236 13 L HN 0.564 8.794 8.230 -0.000 0.000 0.419 14 L N 4.679 125.983 121.223 0.135 0.000 2.317 14 L HA 0.722 5.061 4.340 -0.000 0.000 0.281 14 L C 0.081 177.126 176.870 0.292 0.000 1.024 14 L CA -0.559 54.344 54.840 0.105 0.000 0.810 14 L CB 1.854 43.704 42.059 -0.348 0.000 1.240 14 L HN 0.753 8.983 8.230 -0.000 0.000 0.427 15 T N -0.012 114.796 114.554 0.424 0.000 2.906 15 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 15 T C -0.678 174.104 174.700 0.136 0.000 1.075 15 T CA -0.956 61.279 62.100 0.226 0.000 1.005 15 T CB 2.711 71.500 68.868 -0.133 0.000 1.136 15 T HN 0.636 8.876 8.240 -0.000 0.000 0.498 16 R N 0.998 121.412 120.500 -0.142 0.000 2.670 16 R HA 0.638 4.978 4.340 -0.000 0.000 0.289 16 R C -1.521 174.562 176.300 -0.361 0.000 0.965 16 R CA -0.873 55.124 56.100 -0.172 0.000 0.899 16 R CB 1.265 31.458 30.300 -0.178 0.000 1.173 16 R HN 0.632 8.902 8.270 -0.000 0.000 0.456 17 F N 2.251 122.198 119.950 -0.004 0.000 2.397 17 F HA 0.383 4.910 4.527 -0.000 0.000 0.331 17 F C 0.707 176.476 175.800 -0.052 0.000 1.090 17 F CA -0.510 57.450 58.000 -0.068 0.000 1.065 17 F CB 1.258 40.224 39.000 -0.055 0.000 1.184 17 F HN 0.254 8.554 8.300 -0.000 0.000 0.499 18 K N 1.771 122.226 120.400 0.092 0.000 2.527 18 K HA -0.077 4.243 4.320 -0.000 0.000 0.278 18 K C 0.378 177.020 176.600 0.070 0.000 0.981 18 K CA 0.040 56.352 56.287 0.042 0.000 1.009 18 K CB 0.377 32.882 32.500 0.008 0.000 0.895 18 K HN 0.571 8.821 8.250 -0.000 0.000 0.493 19 D N 2.334 122.760 120.400 0.044 0.000 2.158 19 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 19 D C 1.603 177.927 176.300 0.040 0.000 0.995 19 D CA 1.431 55.457 54.000 0.044 0.000 0.846 19 D CB 0.149 40.965 40.800 0.026 0.000 0.941 19 D HN 0.645 9.015 8.370 -0.000 0.000 0.456 20 E N 0.372 120.590 120.200 0.030 0.000 2.481 20 E HA -0.094 4.256 4.350 -0.000 0.000 0.195 20 E C 0.598 177.214 176.600 0.026 0.000 1.047 20 E CA 0.093 56.507 56.400 0.024 0.000 0.867 20 E CB 0.135 29.844 29.700 0.015 0.000 0.858 20 E HN 0.182 8.542 8.360 -0.000 0.000 0.513 21 I N 3.713 124.305 120.570 0.037 0.000 2.496 21 I HA 0.026 4.196 4.170 -0.000 0.000 0.285 21 I C 1.000 177.120 176.117 0.004 0.000 1.080 21 I CA -0.035 61.281 61.300 0.027 0.000 1.404 21 I CB 0.774 38.801 38.000 0.044 0.000 1.403 21 I HN -0.011 8.199 8.210 -0.000 0.000 0.539 22 T N 3.718 118.270 114.554 -0.003 0.000 2.899 22 T HA 0.318 4.668 4.350 -0.000 0.000 0.284 22 T C 1.442 176.124 174.700 -0.030 0.000 1.004 22 T CA -0.775 61.322 62.100 -0.006 0.000 1.043 22 T CB 1.170 70.039 68.868 0.001 0.000 1.013 22 T HN 0.719 8.959 8.240 -0.000 0.000 0.518 23 R N 1.150 121.643 120.500 -0.012 0.000 2.117 23 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 23 R C 1.510 177.801 176.300 -0.015 0.000 1.143 23 R CA 1.832 57.926 56.100 -0.009 0.000 0.968 23 R CB -0.686 29.630 30.300 0.026 0.000 0.863 23 R HN 0.689 8.959 8.270 -0.000 0.000 0.444 24 E N 1.188 121.382 120.200 -0.010 0.000 2.072 24 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 24 E C 2.209 178.789 176.600 -0.034 0.000 0.985 24 E CA 1.473 57.864 56.400 -0.014 0.000 0.801 24 E CB -0.105 29.587 29.700 -0.013 0.000 0.750 24 E HN 0.472 8.832 8.360 -0.000 0.000 0.452 25 Q N -0.016 119.766 119.800 -0.029 0.000 2.084 25 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 25 Q C 2.259 178.280 176.000 0.036 0.000 0.978 25 Q CA 1.239 57.037 55.803 -0.009 0.000 0.844 25 Q CB -0.171 28.603 28.738 0.059 0.000 0.898 25 Q HN 0.345 8.615 8.270 -0.000 0.000 0.426 26 I N 0.894 121.423 120.570 -0.068 0.000 2.252 26 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 26 I C 1.644 177.738 176.117 -0.039 0.000 1.102 26 I CA 0.958 62.144 61.300 -0.190 0.000 1.385 26 I CB -0.262 37.416 38.000 -0.537 0.000 1.064 26 I HN 0.126 8.336 8.210 -0.000 0.000 0.414 27 D N 0.911 121.299 120.400 -0.021 0.000 2.123 27 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 27 D C 1.926 178.228 176.300 0.004 0.000 0.992 27 D CA 1.172 55.180 54.000 0.014 0.000 0.833 27 D CB -0.448 40.371 40.800 0.031 0.000 0.954 27 D HN 0.302 8.672 8.370 -0.000 0.000 0.455 28 N N -0.133 118.545 118.700 -0.036 0.000 2.106 28 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 28 N C 1.956 177.419 175.510 -0.079 0.000 1.029 28 N CA 0.682 53.673 53.050 -0.098 0.000 0.848 28 N CB -0.561 37.803 38.487 -0.205 0.000 1.007 28 N HN 0.381 8.761 8.380 -0.000 0.000 0.423 29 Y N 1.306 121.641 120.300 0.059 0.000 2.224 29 Y HA 0.011 4.561 4.550 -0.000 0.000 0.289 29 Y C 2.318 178.272 175.900 0.090 0.000 1.146 29 Y CA 0.528 58.713 58.100 0.141 0.000 1.182 29 Y CB -0.094 38.533 38.460 0.277 0.000 0.983 29 Y HN 0.007 8.287 8.280 -0.000 0.000 0.524 30 I N -0.128 120.544 120.570 0.170 0.000 2.315 30 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 30 I C 1.723 177.833 176.117 -0.012 0.000 1.117 30 I CA 0.936 62.249 61.300 0.021 0.000 1.404 30 I CB -0.394 37.479 38.000 -0.213 0.000 1.071 30 I HN 0.295 8.505 8.210 -0.000 0.000 0.419 31 N N 1.032 119.737 118.700 0.008 0.000 2.120 31 N HA -0.184 4.556 4.740 -0.000 0.000 0.188 31 N C 1.424 176.910 175.510 -0.041 0.000 1.024 31 N CA 1.402 54.454 53.050 0.002 0.000 0.852 31 N CB -0.459 38.033 38.487 0.008 0.000 1.003 31 N HN 0.313 8.693 8.380 -0.000 0.000 0.424 32 D N -0.123 120.266 120.400 -0.018 0.000 2.144 32 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 32 D C 1.777 177.882 176.300 -0.325 0.000 0.984 32 D CA 0.695 54.672 54.000 -0.039 0.000 0.834 32 D CB -0.404 40.511 40.800 0.192 0.000 0.955 32 D HN 0.426 8.796 8.370 -0.000 0.000 0.465 33 Y N 1.129 121.010 120.300 -0.699 0.000 2.133 33 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 33 Y C 2.424 177.717 175.900 -1.011 0.000 1.134 33 Y CA 1.331 58.670 58.100 -1.268 0.000 1.133 33 Y CB 0.029 37.885 38.460 -1.007 0.000 0.987 33 Y HN -0.060 8.220 8.280 -0.000 0.000 0.502 34 T N 0.409 114.646 114.554 -0.529 0.000 2.737 34 T HA -0.280 4.070 4.350 -0.000 0.000 0.269 34 T C 1.420 175.939 174.700 -0.302 0.000 1.040 34 T CA 1.708 63.546 62.100 -0.436 0.000 1.142 34 T CB -0.612 68.262 68.868 0.009 0.000 0.861 34 T HN 0.363 8.603 8.240 -0.000 0.000 0.456 35 N N 0.613 119.179 118.700 -0.223 0.000 2.272 35 N HA -0.082 4.658 4.740 -0.000 0.000 0.185 35 N C 1.490 176.902 175.510 -0.163 0.000 1.014 35 N CA 0.550 53.510 53.050 -0.149 0.000 0.870 35 N CB -0.430 37.992 38.487 -0.108 0.000 0.975 35 N HN 0.120 8.500 8.380 -0.000 0.000 0.433 36 L N 0.634 121.706 121.223 -0.251 0.000 2.191 36 L HA -0.042 4.298 4.340 -0.000 0.000 0.212 36 L C 2.052 178.866 176.870 -0.093 0.000 1.103 36 L CA 0.997 55.736 54.840 -0.168 0.000 0.769 36 L CB -1.067 40.879 42.059 -0.188 0.000 0.908 36 L HN 0.372 8.602 8.230 -0.000 0.000 0.438 37 L N -0.681 120.452 121.223 -0.149 0.000 2.013 37 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 37 L C 2.220 179.065 176.870 -0.042 0.000 1.073 37 L CA 1.869 56.658 54.840 -0.084 0.000 0.753 37 L CB -0.288 41.729 42.059 -0.072 0.000 0.890 37 L HN 0.306 8.536 8.230 -0.000 0.000 0.432 38 D N -0.443 119.930 120.400 -0.044 0.000 2.178 38 D HA -0.158 4.482 4.640 -0.000 0.000 0.202 38 D C 2.152 178.443 176.300 -0.014 0.000 0.974 38 D CA 0.999 54.984 54.000 -0.024 0.000 0.841 38 D CB 0.084 40.869 40.800 -0.024 0.000 0.953 38 D HN 0.259 8.629 8.370 -0.000 0.000 0.478 39 L N -0.370 120.842 121.223 -0.018 0.000 2.446 39 L HA 0.190 4.529 4.340 -0.000 0.000 0.219 39 L C 0.424 177.305 176.870 0.018 0.000 1.116 39 L CA 0.256 55.092 54.840 -0.007 0.000 0.844 39 L CB 0.263 42.309 42.059 -0.021 0.000 0.970 39 L HN -0.001 8.229 8.230 -0.000 0.000 0.457 40 I N 0.573 121.169 120.570 0.044 0.000 2.437 40 I HA 0.186 4.356 4.170 -0.000 0.000 0.279 40 I C -1.625 174.548 176.117 0.095 0.000 1.028 40 I CA -1.583 59.777 61.300 0.100 0.000 1.142 40 I CB 1.863 39.991 38.000 0.212 0.000 1.266 40 I HN -0.205 8.005 8.210 -0.000 0.000 0.461 41 P HA -0.160 4.260 4.420 -0.000 0.000 0.219 41 P C 1.510 178.855 177.300 0.075 0.000 1.146 41 P CA 1.119 64.253 63.100 0.056 0.000 0.808 41 P CB 0.146 31.873 31.700 0.046 0.000 0.779 42 S N -2.042 113.741 115.700 0.138 0.000 2.481 42 S HA -0.016 4.454 4.470 -0.000 0.000 0.231 42 S C 1.019 175.720 174.600 0.169 0.000 0.996 42 S CA 0.072 58.389 58.200 0.195 0.000 0.942 42 S CB -0.997 62.366 63.200 0.272 0.000 0.768 42 S HN 0.074 8.384 8.310 -0.000 0.000 0.520 43 M N 1.810 121.440 119.600 0.050 0.000 2.217 43 M HA 0.191 4.671 4.480 -0.000 0.000 0.352 43 M C 0.414 176.557 176.300 -0.260 0.000 1.376 43 M CA -0.202 54.883 55.300 -0.358 0.000 1.107 43 M CB 0.681 33.121 32.600 -0.267 0.000 1.723 43 M HN -0.042 8.248 8.290 -0.000 0.000 0.461 44 K N 1.769 121.959 120.400 -0.350 0.000 2.276 44 K HA 0.195 4.515 4.320 -0.000 0.000 0.198 44 K C 0.230 176.740 176.600 -0.150 0.000 1.052 44 K CA 0.559 56.734 56.287 -0.185 0.000 0.984 44 K CB 0.274 32.682 32.500 -0.153 0.000 0.836 44 K HN 0.794 9.044 8.250 -0.000 0.000 0.490 45 S N -1.109 114.474 115.700 -0.194 0.000 2.588 45 S HA 0.651 5.121 4.470 -0.000 0.000 0.269 45 S C -1.454 173.131 174.600 -0.026 0.000 1.157 45 S CA -1.003 57.143 58.200 -0.089 0.000 0.824 45 S CB 1.404 64.554 63.200 -0.083 0.000 1.126 45 S HN 0.054 8.364 8.310 -0.000 0.000 0.464 46 F N 1.586 121.456 119.950 -0.134 0.000 2.607 46 F HA 0.648 5.175 4.527 -0.000 0.000 0.322 46 F C -1.534 174.255 175.800 -0.019 0.000 1.176 46 F CA -0.300 57.637 58.000 -0.106 0.000 0.977 46 F CB 1.461 40.392 39.000 -0.115 0.000 1.242 46 F HN 0.794 9.094 8.300 -0.000 0.000 0.465 47 N N 5.829 124.156 118.700 -0.621 0.000 2.284 47 N HA 0.444 5.184 4.740 -0.000 0.000 0.289 47 N C -1.894 173.281 175.510 -0.558 0.000 1.179 47 N CA -0.394 52.370 53.050 -0.475 0.000 0.774 47 N CB 2.849 41.164 38.487 -0.285 0.000 1.548 47 N HN 0.760 9.140 8.380 -0.000 0.000 0.473 48 W N -0.086 120.900 121.300 -0.523 0.000 3.075 48 W HA 0.774 5.434 4.660 -0.000 0.000 0.334 48 W C -1.143 175.203 176.519 -0.289 0.000 1.243 48 W CA -0.918 56.156 57.345 -0.451 0.000 1.170 48 W CB 0.886 30.118 29.460 -0.381 0.000 1.452 48 W HN 0.613 8.793 8.180 -0.000 0.000 0.572 49 G N 0.532 109.166 108.800 -0.278 0.000 2.548 49 G HA2 0.592 4.552 3.960 -0.000 0.000 0.301 49 G HA3 0.592 4.552 3.960 -0.000 0.000 0.301 49 G C -1.432 173.370 174.900 -0.164 0.000 1.349 49 G CA -0.295 44.559 45.100 -0.411 0.000 0.792 49 G HN 0.812 9.102 8.290 -0.000 0.000 0.481 50 T N -1.918 112.509 114.554 -0.211 0.000 2.908 50 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 50 T C -0.524 174.095 174.700 -0.136 0.000 1.034 50 T CA -0.482 61.488 62.100 -0.218 0.000 1.010 50 T CB 1.960 70.677 68.868 -0.251 0.000 1.068 50 T HN 0.606 8.846 8.240 -0.000 0.000 0.481 51 D N 1.173 121.518 120.400 -0.092 0.000 2.662 51 D HA -0.074 4.566 4.640 -0.000 0.000 0.237 51 D C 0.948 177.221 176.300 -0.045 0.000 1.154 51 D CA 0.092 54.066 54.000 -0.043 0.000 0.861 51 D CB 0.049 40.847 40.800 -0.003 0.000 1.146 51 D HN 0.580 8.950 8.370 -0.000 0.000 0.518 52 L N 3.583 124.778 121.223 -0.047 0.000 2.465 52 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 52 L C 1.978 178.833 176.870 -0.026 0.000 1.145 52 L CA 0.606 55.419 54.840 -0.044 0.000 0.834 52 L CB -0.519 41.510 42.059 -0.050 0.000 0.944 52 L HN 0.829 9.059 8.230 -0.000 0.000 0.451 53 G N -0.200 108.591 108.800 -0.015 0.000 2.176 53 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 53 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 53 G C 0.647 175.543 174.900 -0.007 0.000 1.024 53 G CA 0.576 45.672 45.100 -0.006 0.000 0.755 53 G HN 0.376 8.666 8.290 -0.000 0.000 0.507 54 M N -0.483 119.111 119.600 -0.011 0.000 2.382 54 M HA 0.237 4.717 4.480 -0.000 0.000 0.247 54 M C 0.806 177.102 176.300 -0.006 0.000 1.104 54 M CA 0.419 55.713 55.300 -0.010 0.000 1.030 54 M CB 0.298 32.889 32.600 -0.016 0.000 1.424 54 M HN 0.171 8.461 8.290 -0.000 0.000 0.486 55 E N 0.431 120.629 120.200 -0.003 0.000 2.239 55 E HA 0.271 4.621 4.350 -0.000 0.000 0.261 55 E C -0.507 176.096 176.600 0.004 0.000 1.016 55 E CA -0.337 56.063 56.400 0.000 0.000 0.882 55 E CB 1.360 31.061 29.700 0.003 0.000 1.190 55 E HN -0.107 8.253 8.360 -0.000 0.000 0.415 56 S N 0.155 115.858 115.700 0.005 0.000 2.558 56 S HA 0.029 4.499 4.470 -0.000 0.000 0.293 56 S C 1.199 175.805 174.600 0.011 0.000 1.292 56 S CA 0.381 58.585 58.200 0.007 0.000 1.063 56 S CB 0.457 63.661 63.200 0.007 0.000 0.831 56 S HN 0.568 8.878 8.310 -0.000 0.000 0.499 57 A N 4.032 126.858 122.820 0.011 0.000 2.024 57 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 57 A C 2.057 179.651 177.584 0.017 0.000 1.164 57 A CA 1.640 53.685 52.037 0.013 0.000 0.643 57 A CB -0.445 18.561 19.000 0.011 0.000 0.806 57 A HN 0.949 9.099 8.150 -0.000 0.000 0.451 58 E N 0.454 120.664 120.200 0.017 0.000 2.371 58 E HA -0.033 4.317 4.350 -0.000 0.000 0.194 58 E C 1.655 178.274 176.600 0.031 0.000 1.012 58 E CA 0.520 56.932 56.400 0.020 0.000 0.860 58 E CB -0.529 29.180 29.700 0.016 0.000 0.811 58 E HN 0.620 8.980 8.360 -0.000 0.000 0.502 59 L N 2.114 123.355 121.223 0.030 0.000 2.291 59 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 59 L C 2.228 179.132 176.870 0.057 0.000 1.120 59 L CA 1.223 56.084 54.840 0.035 0.000 0.799 59 L CB -0.601 41.471 42.059 0.023 0.000 0.925 59 L HN 0.222 8.452 8.230 -0.000 0.000 0.446 60 N N 0.231 118.973 118.700 0.069 0.000 2.515 60 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 60 N C 0.166 175.798 175.510 0.203 0.000 1.109 60 N CA 0.153 53.275 53.050 0.119 0.000 0.903 60 N CB -0.013 38.536 38.487 0.103 0.000 0.969 60 N HN 0.116 8.496 8.380 -0.000 0.000 0.450 61 R N -0.201 120.377 120.500 0.130 0.000 3.516 61 R HA -0.168 4.172 4.340 -0.000 0.000 0.271 61 R C 1.122 177.411 176.300 -0.018 0.000 1.098 61 R CA 0.895 57.060 56.100 0.108 0.000 0.732 61 R CB -2.674 27.751 30.300 0.208 0.000 1.152 61 R HN 0.649 8.919 8.270 -0.000 0.000 0.455 62 G N -1.728 107.050 108.800 -0.036 0.000 2.205 62 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.261 62 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.261 62 G C 0.105 174.904 174.900 -0.168 0.000 0.980 62 G CA 0.550 45.571 45.100 -0.132 0.000 0.632 62 G HN 0.432 8.722 8.290 -0.000 0.000 0.533 63 Y N 1.450 121.772 120.300 0.038 0.000 2.442 63 Y HA 0.376 4.926 4.550 0.000 0.000 0.330 63 Y C 2.091 178.038 175.900 0.078 0.000 1.129 63 Y CA 0.867 59.000 58.100 0.055 0.000 1.365 63 Y CB 1.215 39.706 38.460 0.050 0.000 1.233 63 Y HN 0.214 8.494 8.280 -0.000 0.000 0.529 64 T N -2.021 112.696 114.554 0.272 0.000 3.000 64 T HA 0.154 4.504 4.350 -0.000 0.000 0.248 64 T C 0.166 174.938 174.700 0.120 0.000 1.034 64 T CA 0.218 62.453 62.100 0.225 0.000 1.060 64 T CB 0.069 69.140 68.868 0.339 0.000 0.983 64 T HN 0.558 8.798 8.240 -0.000 0.000 0.482 65 H N 0.729 119.911 119.070 0.187 0.000 2.589 65 H HA 0.711 5.267 4.556 -0.000 0.000 0.351 65 H C -1.084 174.207 175.328 -0.062 0.000 1.074 65 H CA -0.884 55.212 56.048 0.080 0.000 1.203 65 H CB 2.097 31.996 29.762 0.229 0.000 1.558 65 H HN 0.398 8.678 8.280 -0.000 0.000 0.522 66 A N 3.702 126.428 122.820 -0.157 0.000 2.331 66 A HA 0.641 4.961 4.320 -0.000 0.000 0.320 66 A C -1.331 176.032 177.584 -0.368 0.000 1.138 66 A CA -0.568 51.383 52.037 -0.142 0.000 0.790 66 A CB 0.426 19.378 19.000 -0.079 0.000 1.206 66 A HN 0.493 8.643 8.150 -0.000 0.000 0.470 67 F N 0.893 120.940 119.950 0.162 0.000 2.507 67 F HA 0.434 4.961 4.527 -0.000 0.000 0.328 67 F C 0.340 176.096 175.800 -0.073 0.000 1.136 67 F CA -0.194 57.825 58.000 0.031 0.000 0.930 67 F CB 2.230 41.347 39.000 0.195 0.000 1.166 67 F HN 0.564 8.864 8.300 -0.000 0.000 0.436 68 E N 2.104 122.241 120.200 -0.106 0.000 2.155 68 E HA 0.476 4.826 4.350 -0.000 0.000 0.264 68 E C -1.075 175.482 176.600 -0.071 0.000 0.886 68 E CA -0.617 55.729 56.400 -0.089 0.000 0.752 68 E CB 1.943 31.564 29.700 -0.132 0.000 1.133 68 E HN 0.439 8.799 8.360 -0.000 0.000 0.414 69 S N 1.757 117.490 115.700 0.056 0.000 2.473 69 S HA 0.421 4.891 4.470 -0.000 0.000 0.307 69 S C -0.333 174.162 174.600 -0.175 0.000 1.094 69 S CA -0.642 57.568 58.200 0.016 0.000 1.070 69 S CB 1.763 65.046 63.200 0.139 0.000 1.019 69 S HN 0.321 8.631 8.310 -0.000 0.000 0.480 70 T N 3.586 117.896 114.554 -0.407 0.000 2.859 70 T HA 0.694 5.044 4.350 -0.000 0.000 0.281 70 T C -0.863 173.351 174.700 -0.810 0.000 1.005 70 T CA -0.217 61.654 62.100 -0.382 0.000 1.025 70 T CB 0.310 69.045 68.868 -0.220 0.000 0.977 70 T HN 0.367 8.607 8.240 -0.000 0.000 0.458 71 F N 0.171 120.059 119.950 -0.103 0.000 2.654 71 F HA 0.446 4.973 4.527 -0.000 0.000 0.334 71 F C 1.440 177.213 175.800 -0.045 0.000 1.078 71 F CA -1.054 56.897 58.000 -0.081 0.000 0.986 71 F CB 1.468 40.402 39.000 -0.110 0.000 1.362 71 F HN 0.538 8.838 8.300 -0.000 0.000 0.498 72 E N -0.056 120.248 120.200 0.174 0.000 2.472 72 E HA 0.155 4.505 4.350 -0.000 0.000 0.196 72 E C -0.431 176.259 176.600 0.150 0.000 1.033 72 E CA 0.244 56.718 56.400 0.122 0.000 0.886 72 E CB 0.520 30.273 29.700 0.089 0.000 0.944 72 E HN 0.534 8.894 8.360 -0.000 0.000 0.492 73 S N -1.577 114.212 115.700 0.148 0.000 2.611 73 S HA 0.234 4.704 4.470 -0.000 0.000 0.270 73 S C 0.107 174.710 174.600 0.005 0.000 1.131 73 S CA -0.932 57.343 58.200 0.126 0.000 0.826 73 S CB 1.379 64.646 63.200 0.111 0.000 1.095 73 S HN -0.104 8.206 8.310 -0.000 0.000 0.461 74 K N 1.130 121.516 120.400 -0.025 0.000 2.032 74 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 74 K C 2.456 178.998 176.600 -0.097 0.000 1.048 74 K CA 1.974 58.193 56.287 -0.113 0.000 0.927 74 K CB -0.486 31.981 32.500 -0.055 0.000 0.712 74 K HN 0.762 9.012 8.250 -0.000 0.000 0.441 75 S N 0.363 116.045 115.700 -0.029 0.000 2.382 75 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 75 S C 2.247 176.823 174.600 -0.040 0.000 1.027 75 S CA 1.257 59.441 58.200 -0.026 0.000 0.991 75 S CB -0.824 62.382 63.200 0.010 0.000 0.823 75 S HN 0.387 8.697 8.310 -0.000 0.000 0.469 76 G N 1.798 110.589 108.800 -0.016 0.000 2.418 76 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.217 76 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.217 76 G C 1.390 176.166 174.900 -0.207 0.000 1.158 76 G CA 0.968 46.086 45.100 0.030 0.000 0.771 76 G HN 0.500 8.790 8.290 -0.000 0.000 0.545 77 L N 0.365 121.263 121.223 -0.542 0.000 2.046 77 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 77 L C 2.689 179.279 176.870 -0.467 0.000 1.077 77 L CA 2.342 56.556 54.840 -1.042 0.000 0.747 77 L CB -0.704 40.855 42.059 -0.833 0.000 0.896 77 L HN 0.275 8.505 8.230 -0.000 0.000 0.432 78 Q N 0.094 119.739 119.800 -0.258 0.000 2.124 78 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 78 Q C 2.244 178.186 176.000 -0.097 0.000 0.977 78 Q CA 2.117 57.833 55.803 -0.146 0.000 0.850 78 Q CB -0.281 28.399 28.738 -0.096 0.000 0.901 78 Q HN 0.691 8.961 8.270 -0.000 0.000 0.429 79 E N -1.453 118.705 120.200 -0.070 0.000 2.077 79 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 79 E C 1.750 178.358 176.600 0.014 0.000 0.989 79 E CA 1.173 57.564 56.400 -0.015 0.000 0.800 79 E CB -0.293 29.421 29.700 0.023 0.000 0.746 79 E HN 0.567 8.927 8.360 -0.000 0.000 0.452 80 Y N 0.983 121.203 120.300 -0.133 0.000 2.114 80 Y HA -0.209 4.341 4.550 -0.000 0.000 0.284 80 Y C 1.914 177.742 175.900 -0.119 0.000 1.143 80 Y CA 1.742 59.787 58.100 -0.091 0.000 1.135 80 Y CB -0.268 38.113 38.460 -0.132 0.000 0.980 80 Y HN 0.009 8.289 8.280 -0.000 0.000 0.499 81 L N 0.036 121.194 121.223 -0.109 0.000 2.127 81 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 81 L C 1.355 178.129 176.870 -0.160 0.000 1.089 81 L CA 1.521 56.256 54.840 -0.175 0.000 0.757 81 L CB -0.462 41.529 42.059 -0.115 0.000 0.899 81 L HN 0.254 8.484 8.230 -0.000 0.000 0.434 82 D N -0.703 119.628 120.400 -0.116 0.000 2.339 82 D HA 0.014 4.654 4.640 -0.000 0.000 0.217 82 D C 1.031 177.280 176.300 -0.085 0.000 1.050 82 D CA 0.225 54.174 54.000 -0.085 0.000 0.856 82 D CB 0.141 40.906 40.800 -0.057 0.000 0.922 82 D HN 0.248 8.618 8.370 -0.000 0.000 0.518 83 S N -0.242 115.389 115.700 -0.116 0.000 2.580 83 S HA 0.427 4.897 4.470 -0.000 0.000 0.274 83 S C 1.474 176.021 174.600 -0.089 0.000 1.329 83 S CA -0.241 57.903 58.200 -0.093 0.000 1.036 83 S CB 2.125 65.264 63.200 -0.101 0.000 0.919 83 S HN 0.061 8.371 8.310 -0.000 0.000 0.515 84 A N 3.101 125.888 122.820 -0.056 0.000 1.902 84 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 84 A C 2.395 179.953 177.584 -0.044 0.000 1.181 84 A CA 1.734 53.744 52.037 -0.044 0.000 0.623 84 A CB -1.606 17.378 19.000 -0.027 0.000 0.818 84 A HN 1.389 9.539 8.150 -0.000 0.000 0.443 85 A N -0.574 122.217 122.820 -0.048 0.000 1.902 85 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 85 A C 2.129 179.682 177.584 -0.052 0.000 1.181 85 A CA 1.737 53.749 52.037 -0.041 0.000 0.623 85 A CB -0.578 18.397 19.000 -0.041 0.000 0.818 85 A HN 0.699 8.849 8.150 -0.000 0.000 0.443 86 L N -0.299 120.843 121.223 -0.135 0.000 2.056 86 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 86 L C 2.631 179.468 176.870 -0.055 0.000 1.078 86 L CA 2.115 56.853 54.840 -0.170 0.000 0.749 86 L CB -0.791 40.992 42.059 -0.460 0.000 0.901 86 L HN 0.325 8.555 8.230 -0.000 0.000 0.433 87 A N -0.448 122.329 122.820 -0.071 0.000 1.933 87 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 87 A C 2.444 180.014 177.584 -0.023 0.000 1.175 87 A CA 1.764 53.770 52.037 -0.050 0.000 0.628 87 A CB -1.116 17.853 19.000 -0.052 0.000 0.814 87 A HN 0.572 8.722 8.150 -0.000 0.000 0.444 88 A N -1.220 121.602 122.820 0.002 0.000 1.898 88 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 88 A C 2.082 179.703 177.584 0.061 0.000 1.181 88 A CA 1.491 53.542 52.037 0.024 0.000 0.620 88 A CB -0.676 18.342 19.000 0.029 0.000 0.819 88 A HN 0.735 8.885 8.150 -0.000 0.000 0.442 89 F N 0.853 120.758 119.950 -0.076 0.000 2.146 89 F HA 0.024 4.551 4.527 -0.000 0.000 0.298 89 F C 2.448 178.207 175.800 -0.067 0.000 1.096 89 F CA 1.309 59.258 58.000 -0.084 0.000 1.275 89 F CB -0.221 38.666 39.000 -0.189 0.000 1.008 89 F HN 0.238 8.538 8.300 -0.000 0.000 0.480 90 A N 0.082 122.760 122.820 -0.236 0.000 1.978 90 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 90 A C 2.167 179.611 177.584 -0.234 0.000 1.170 90 A CA 1.808 53.676 52.037 -0.281 0.000 0.636 90 A CB -1.050 17.887 19.000 -0.106 0.000 0.810 90 A HN 0.626 8.776 8.150 -0.000 0.000 0.448 91 E N -0.710 119.402 120.200 -0.147 0.000 2.085 91 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 91 E C 1.952 178.483 176.600 -0.114 0.000 0.994 91 E CA 1.301 57.639 56.400 -0.102 0.000 0.801 91 E CB -0.331 29.339 29.700 -0.051 0.000 0.743 91 E HN 0.544 8.904 8.360 -0.000 0.000 0.453 92 G N -0.579 108.154 108.800 -0.112 0.000 2.492 92 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.214 92 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.214 92 G C 1.272 175.941 174.900 -0.384 0.000 1.147 92 G CA 0.008 45.076 45.100 -0.053 0.000 0.809 92 G HN 0.326 8.616 8.290 -0.000 0.000 0.533 93 F N 0.479 119.913 119.950 -0.861 0.000 2.149 93 F HA 0.090 4.617 4.527 -0.000 0.000 0.294 93 F C 2.333 177.735 175.800 -0.665 0.000 1.095 93 F CA 0.354 57.652 58.000 -1.169 0.000 1.276 93 F CB 0.157 38.210 39.000 -1.578 0.000 1.023 93 F HN -0.020 8.280 8.300 -0.000 0.000 0.480 94 L N 1.154 122.094 121.223 -0.472 0.000 2.042 94 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 94 L C -0.675 175.984 176.870 -0.351 0.000 1.076 94 L CA 2.021 56.621 54.840 -0.399 0.000 0.749 94 L CB -2.426 39.499 42.059 -0.224 0.000 0.893 94 L HN 0.038 8.268 8.230 -0.000 0.000 0.432 95 P HA -0.114 4.306 4.420 -0.000 0.000 0.223 95 P C 1.379 178.555 177.300 -0.206 0.000 1.144 95 P CA 1.377 64.358 63.100 -0.199 0.000 0.783 95 P CB -0.261 31.353 31.700 -0.142 0.000 0.771 96 T N -4.294 110.077 114.554 -0.305 0.000 3.113 96 T HA 0.094 4.444 4.350 -0.000 0.000 0.256 96 T C 0.570 175.165 174.700 -0.176 0.000 1.131 96 T CA 0.126 62.107 62.100 -0.197 0.000 1.074 96 T CB -0.643 68.117 68.868 -0.180 0.000 0.944 96 T HN -0.032 8.208 8.240 -0.000 0.000 0.516 97 L N 2.537 123.565 121.223 -0.327 0.000 2.275 97 L HA 0.408 4.748 4.340 -0.000 0.000 0.288 97 L C 1.529 178.271 176.870 -0.213 0.000 1.046 97 L CA -0.651 53.972 54.840 -0.360 0.000 0.805 97 L CB 1.543 43.331 42.059 -0.453 0.000 1.193 97 L HN 0.228 8.458 8.230 -0.000 0.000 0.426 98 S N 1.518 117.111 115.700 -0.177 0.000 2.478 98 S HA 0.071 4.541 4.470 -0.000 0.000 0.222 98 S C 0.533 175.048 174.600 -0.143 0.000 1.008 98 S CA -0.006 58.117 58.200 -0.129 0.000 0.928 98 S CB 0.161 63.303 63.200 -0.097 0.000 0.781 98 S HN 0.730 9.040 8.310 -0.000 0.000 0.518 99 Q N 0.226 119.921 119.800 -0.174 0.000 2.315 99 Q HA 0.613 4.953 4.340 -0.000 0.000 0.273 99 Q C -1.266 174.752 176.000 0.029 0.000 1.053 99 Q CA -0.572 55.154 55.803 -0.129 0.000 0.817 99 Q CB 2.619 31.102 28.738 -0.424 0.000 1.326 99 Q HN 0.344 8.614 8.270 -0.000 0.000 0.423 100 R N 2.499 123.094 120.500 0.157 0.000 2.515 100 R HA 0.608 4.948 4.340 -0.000 0.000 0.291 100 R C -2.187 174.230 176.300 0.195 0.000 1.046 100 R CA -0.426 55.772 56.100 0.164 0.000 0.914 100 R CB 1.187 31.506 30.300 0.032 0.000 1.191 100 R HN 0.723 8.993 8.270 -0.000 0.000 0.435 101 L N 5.140 126.440 121.223 0.129 0.000 2.409 101 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 101 L C -1.617 175.264 176.870 0.019 0.000 0.980 101 L CA -0.865 53.976 54.840 0.002 0.000 0.826 101 L CB 2.159 44.061 42.059 -0.261 0.000 1.268 101 L HN 0.467 8.697 8.230 -0.000 0.000 0.407 102 V N 6.129 126.080 119.914 0.061 0.000 2.604 102 V HA 0.576 4.696 4.120 -0.000 0.000 0.305 102 V C -0.522 175.633 176.094 0.102 0.000 1.043 102 V CA -0.511 61.849 62.300 0.101 0.000 0.888 102 V CB 1.967 33.905 31.823 0.192 0.000 0.995 102 V HN 0.673 8.863 8.190 -0.000 0.000 0.429 103 I N 3.044 123.691 120.570 0.128 0.000 2.607 103 I HA 0.547 4.717 4.170 -0.000 0.000 0.290 103 I C -1.618 174.678 176.117 0.299 0.000 1.129 103 I CA -0.286 61.126 61.300 0.186 0.000 1.042 103 I CB 2.202 40.277 38.000 0.125 0.000 1.242 103 I HN 0.592 8.802 8.210 -0.000 0.000 0.421 104 D N 7.330 127.884 120.400 0.257 0.000 2.342 104 D HA 0.565 5.205 4.640 -0.000 0.000 0.243 104 D C -1.591 174.823 176.300 0.189 0.000 1.019 104 D CA 0.189 54.269 54.000 0.134 0.000 0.864 104 D CB 2.024 42.842 40.800 0.030 0.000 1.315 104 D HN 0.485 8.855 8.370 -0.000 0.000 0.468 105 Y N -2.021 118.217 120.300 -0.102 0.000 2.604 105 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 105 Y C -1.025 174.730 175.900 -0.242 0.000 1.158 105 Y CA -1.529 56.483 58.100 -0.146 0.000 1.056 105 Y CB 0.446 38.875 38.460 -0.051 0.000 1.330 105 Y HN 0.118 8.398 8.280 -0.000 0.000 0.457 106 F N 2.201 122.047 119.950 -0.173 0.000 2.506 106 F HA 0.256 4.783 4.527 0.000 0.000 0.351 106 F C 0.502 176.100 175.800 -0.337 0.000 1.136 106 F CA -0.213 57.540 58.000 -0.412 0.000 1.298 106 F CB 0.619 39.098 39.000 -0.869 0.000 1.145 106 F HN 0.378 8.678 8.300 -0.000 0.000 0.593 107 L N 4.885 126.107 121.223 -0.002 0.000 2.358 107 L HA 0.185 4.525 4.340 -0.000 0.000 0.274 107 L C -0.523 176.389 176.870 0.070 0.000 1.136 107 L CA -0.469 54.404 54.840 0.055 0.000 0.970 107 L CB -0.740 41.351 42.059 0.054 0.000 1.314 107 L HN 0.517 8.747 8.230 -0.000 0.000 0.427 108 Y N 0.000 120.402 120.300 0.170 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 108 Y CB 0.000 38.512 38.460 0.086 0.000 1.050 108 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758