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 2nrg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MADKTIFNDH LNTNPKTNLR LWVAFQMMKG AGWAGGVFFG TLLLIGFFRV DATA SEQUENCE VGRMLPIQEN QAPAPNITGA LETGIELIKH LV 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 4.492 4.480 0.020 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 A N 1.307 124.146 122.820 0.032 0.000 2.303 2 A HA 0.237 4.579 4.320 0.038 0.000 0.320 2 A C -2.439 175.185 177.584 0.066 0.000 1.192 2 A CA -1.142 50.923 52.037 0.048 0.000 0.821 2 A CB 1.743 20.773 19.000 0.050 0.000 1.188 2 A HN 0.055 8.225 8.150 0.034 0.000 0.492 3 D N 1.840 122.275 120.400 0.059 0.000 2.440 3 D HA 0.347 5.001 4.640 0.023 0.000 0.258 3 D C -0.000 176.314 176.300 0.024 0.000 1.092 3 D CA -1.012 53.007 54.000 0.031 0.000 1.016 3 D CB 3.782 44.587 40.800 0.008 0.000 1.141 3 D HN 0.142 8.544 8.370 0.053 0.000 0.552 4 K N -0.714 119.617 120.400 -0.115 0.000 2.218 4 K HA -0.289 3.587 4.320 -0.740 0.000 0.250 4 K C 1.548 178.058 176.600 -0.149 0.000 1.024 4 K CA 2.412 58.484 56.287 -0.358 0.000 0.842 4 K CB 0.313 32.587 32.500 -0.376 0.000 1.041 4 K HN 0.505 8.691 8.250 -0.106 0.000 0.522 5 T N -3.510 110.935 114.554 -0.183 0.000 13.132 5 T HA -0.482 3.901 4.350 0.054 0.000 0.419 5 T C 1.062 175.894 174.700 0.221 0.000 1.442 5 T CA 3.003 65.131 62.100 0.047 0.000 2.366 5 T CB -1.676 67.195 68.868 0.006 0.000 2.813 5 T HN 0.269 8.205 8.240 -0.507 0.000 0.650 6 I N -0.506 120.168 120.570 0.174 0.000 3.684 6 I HA 0.260 4.586 4.170 0.122 -0.084 0.304 6 I C 0.748 176.989 176.117 0.208 0.000 1.278 6 I CA 1.345 62.735 61.300 0.150 0.000 1.272 6 I CB 0.204 38.246 38.000 0.069 0.000 1.029 6 I HN 0.199 8.410 8.210 0.105 0.062 0.458 7 F N 0.143 120.076 119.950 -0.029 0.000 2.408 7 F HA -0.209 4.294 4.527 -0.039 0.000 0.300 7 F C -0.481 175.295 175.800 -0.040 0.000 1.090 7 F CA -0.743 57.238 58.000 -0.033 0.000 1.427 7 F CB -1.493 37.494 39.000 -0.021 0.000 1.070 7 F HN -0.560 7.994 8.300 0.605 0.109 0.549 8 N N -1.381 117.122 118.700 -0.328 0.000 2.247 8 N HA -0.375 3.848 4.740 -0.862 0.000 0.189 8 N C 0.496 175.825 175.510 -0.302 0.000 1.009 8 N CA 1.059 53.824 53.050 -0.475 0.000 0.872 8 N CB -0.448 37.932 38.487 -0.179 0.000 0.980 8 N HN -0.474 7.954 8.380 0.174 0.056 0.436 9 D N 1.163 121.429 120.400 -0.223 0.000 2.571 9 D HA -0.176 4.272 4.640 -0.319 0.000 0.231 9 D C 0.104 176.218 176.300 -0.309 0.000 1.133 9 D CA 1.213 55.029 54.000 -0.306 0.000 0.862 9 D CB 0.646 41.268 40.800 -0.296 0.000 1.179 9 D HN -0.719 7.519 8.370 -0.149 0.043 0.474 10 H N 0.021 119.048 119.070 -0.072 0.000 2.426 10 H HA -0.338 4.166 4.556 -0.087 0.000 0.298 10 H C 0.213 175.510 175.328 -0.052 0.000 1.107 10 H CA 0.872 56.880 56.048 -0.067 0.000 1.298 10 H CB -0.298 29.436 29.762 -0.047 0.000 1.377 10 H HN 0.102 7.980 8.280 -0.670 0.000 0.519 11 L N -2.771 118.406 121.223 -0.078 0.000 2.513 11 L HA -0.091 4.316 4.340 0.112 0.000 0.272 11 L C -0.155 176.706 176.870 -0.015 0.000 1.187 11 L CA 0.021 54.871 54.840 0.017 0.000 0.895 11 L CB -0.083 41.959 42.059 -0.028 0.000 1.147 11 L HN -0.538 7.366 8.230 -0.498 0.027 0.483 12 N N 2.685 121.392 118.700 0.012 0.000 2.024 12 N HA -0.275 4.463 4.740 -0.002 0.000 0.189 12 N C 0.606 176.126 175.510 0.017 0.000 1.095 12 N CA 1.778 54.833 53.050 0.009 0.000 0.890 12 N CB 0.253 38.747 38.487 0.013 0.000 1.050 12 N HN 0.144 8.543 8.380 0.031 0.000 0.429 13 T N -0.922 113.643 114.554 0.020 0.000 3.398 13 T HA -0.330 4.031 4.350 0.019 0.000 0.408 13 T C -0.332 174.391 174.700 0.038 0.000 0.769 13 T CA 0.379 62.493 62.100 0.023 0.000 2.018 13 T CB -0.560 68.319 68.868 0.019 0.000 1.703 13 T HN -0.008 8.242 8.240 0.017 0.000 0.639 14 N N 1.141 119.869 118.700 0.047 0.000 2.415 14 N HA 0.209 5.139 4.740 0.103 -0.128 0.176 14 N C -0.375 175.161 175.510 0.044 0.000 1.042 14 N CA 2.715 55.810 53.050 0.074 0.000 0.902 14 N CB -0.732 37.815 38.487 0.100 0.000 0.986 14 N HN 0.183 8.588 8.380 0.036 -0.003 0.447 15 P HA -0.253 4.164 4.420 -0.004 0.000 0.219 15 P C 1.235 178.547 177.300 0.021 0.000 1.144 15 P CA 2.217 65.323 63.100 0.010 0.000 0.806 15 P CB -0.601 31.102 31.700 0.004 0.000 0.771 16 K N -4.879 115.538 120.400 0.028 0.000 2.127 16 K HA -0.292 4.047 4.320 0.030 0.000 0.208 16 K C 0.956 177.572 176.600 0.026 0.000 1.047 16 K CA 2.426 58.730 56.287 0.029 0.000 0.927 16 K CB -0.772 31.746 32.500 0.030 0.000 0.716 16 K HN -0.248 7.960 8.250 0.031 0.061 0.450 17 T N -2.836 111.727 114.554 0.016 0.000 2.904 17 T HA 0.108 4.553 4.350 0.007 -0.091 0.243 17 T C 1.555 176.263 174.700 0.014 0.000 1.024 17 T CA 2.603 64.703 62.100 0.001 0.000 1.158 17 T CB 0.635 69.478 68.868 -0.041 0.000 0.867 17 T HN -0.384 7.852 8.240 0.019 0.015 0.429 18 N N 2.448 121.149 118.700 0.003 0.000 2.061 18 N HA -0.287 4.451 4.740 -0.004 0.000 0.193 18 N C 2.374 177.906 175.510 0.036 0.000 1.030 18 N CA 3.229 56.276 53.050 -0.004 0.000 0.856 18 N CB -0.163 38.299 38.487 -0.041 0.000 1.023 18 N HN -0.699 7.680 8.380 -0.002 0.000 0.424 19 L N -0.032 121.216 121.223 0.041 0.000 2.095 19 L HA -0.163 4.250 4.340 0.123 0.000 0.204 19 L C 1.414 178.377 176.870 0.156 0.000 1.080 19 L CA 3.207 58.106 54.840 0.099 0.000 0.759 19 L CB 0.020 42.114 42.059 0.059 0.000 0.914 19 L HN 0.146 8.275 8.230 0.021 0.114 0.439 20 R N -0.740 119.820 120.500 0.099 0.000 2.105 20 R HA -0.345 4.051 4.340 0.093 0.000 0.239 20 R C 2.531 178.897 176.300 0.110 0.000 1.135 20 R CA 2.581 58.736 56.100 0.090 0.000 0.967 20 R CB -0.543 29.790 30.300 0.055 0.000 0.861 20 R HN -0.554 7.757 8.270 0.069 0.000 0.442 21 L N -3.452 117.843 121.223 0.120 0.000 2.131 21 L HA -0.040 4.363 4.340 0.105 0.000 0.206 21 L C 1.635 178.632 176.870 0.211 0.000 1.087 21 L CA 3.045 57.964 54.840 0.131 0.000 0.767 21 L CB -1.201 40.916 42.059 0.096 0.000 0.917 21 L HN -0.056 8.222 8.230 0.105 0.015 0.441 22 W N 0.802 122.112 121.300 0.016 0.000 2.358 22 W HA -0.293 4.320 4.660 -0.079 0.000 0.303 22 W C 1.857 178.483 176.519 0.179 0.000 1.208 22 W CA 4.628 61.977 57.345 0.006 0.000 1.274 22 W CB 0.174 29.585 29.460 -0.082 0.000 1.138 22 W HN -0.575 7.715 8.180 0.318 0.080 0.515 23 V N -1.969 118.109 119.914 0.273 0.000 2.594 23 V HA -0.524 3.874 4.120 0.115 -0.209 0.253 23 V C 2.098 178.239 176.094 0.077 0.000 1.069 23 V CA 3.392 65.780 62.300 0.146 0.000 1.082 23 V CB -0.970 30.932 31.823 0.132 0.000 0.680 23 V HN 0.516 8.770 8.190 0.304 0.119 0.469 24 A N 0.226 123.109 122.820 0.105 0.000 1.970 24 A HA -0.103 4.235 4.320 0.029 0.000 0.216 24 A C 1.880 179.499 177.584 0.059 0.000 1.170 24 A CA 2.729 54.806 52.037 0.066 0.000 0.645 24 A CB -0.881 18.164 19.000 0.075 0.000 0.816 24 A HN -0.491 7.586 8.150 0.145 0.160 0.447 25 F N -0.893 118.993 119.950 -0.106 0.000 2.325 25 F HA -0.257 4.227 4.527 -0.073 0.000 0.299 25 F C 0.358 176.035 175.800 -0.205 0.000 1.090 25 F CA 2.477 60.391 58.000 -0.143 0.000 1.392 25 F CB 0.235 39.123 39.000 -0.186 0.000 1.053 25 F HN 0.040 8.295 8.300 0.265 0.204 0.521 26 Q N -2.376 117.152 119.800 -0.453 0.000 2.297 26 Q HA -0.170 3.573 4.340 -1.054 -0.035 0.203 26 Q C 2.099 177.891 176.000 -0.346 0.000 0.931 26 Q CA 1.902 57.328 55.803 -0.628 0.000 0.885 26 Q CB 0.466 28.950 28.738 -0.422 0.000 0.991 26 Q HN -0.422 7.774 8.270 -0.074 0.029 0.498 27 M N -3.492 115.991 119.600 -0.195 0.000 2.248 27 M HA -0.070 4.327 4.480 -0.138 0.000 0.265 27 M C 0.840 177.071 176.300 -0.114 0.000 1.079 27 M CA 2.736 57.958 55.300 -0.129 0.000 1.150 27 M CB 0.271 32.829 32.600 -0.071 0.000 1.366 27 M HN -0.631 7.572 8.290 -0.146 0.000 0.433 28 M N -1.571 117.969 119.600 -0.100 0.000 2.447 28 M HA 0.098 4.543 4.480 -0.059 0.000 0.266 28 M C 1.489 177.741 176.300 -0.080 0.000 1.120 28 M CA 2.020 57.279 55.300 -0.068 0.000 1.166 28 M CB 1.591 34.172 32.600 -0.032 0.000 1.349 28 M HN -0.220 7.901 8.290 -0.098 0.109 0.463 29 K N -0.850 119.468 120.400 -0.137 0.000 2.308 29 K HA 0.002 4.301 4.320 -0.036 0.000 0.197 29 K C 1.855 178.339 176.600 -0.193 0.000 1.049 29 K CA 2.270 58.481 56.287 -0.125 0.000 0.991 29 K CB 0.403 32.830 32.500 -0.123 0.000 0.836 29 K HN -0.665 7.382 8.250 -0.180 0.094 0.500 30 G N -1.821 106.741 108.800 -0.395 0.000 2.985 30 G HA2 0.019 3.711 3.960 -0.448 0.000 0.209 30 G HA3 0.019 3.647 3.960 -0.593 -0.024 0.209 30 G C -0.345 174.414 174.900 -0.234 0.000 1.165 30 G CA 0.906 45.745 45.100 -0.435 0.000 0.776 30 G HN -0.572 7.293 8.290 -0.426 0.170 0.541 31 A N -0.399 122.329 122.820 -0.155 0.000 1.911 31 A HA -0.033 4.213 4.320 -0.123 0.000 0.212 31 A C 1.457 179.015 177.584 -0.045 0.000 1.189 31 A CA 1.703 53.676 52.037 -0.105 0.000 0.639 31 A CB -0.208 18.733 19.000 -0.099 0.000 0.839 31 A HN -0.220 7.776 8.150 -0.156 0.061 0.449 32 G N -2.003 106.793 108.800 -0.007 0.000 2.426 32 G HA2 -0.134 3.839 3.960 0.020 0.000 0.214 32 G HA3 -0.134 3.845 3.960 0.032 0.000 0.214 32 G C 0.509 175.489 174.900 0.134 0.000 1.156 32 G CA 0.813 45.936 45.100 0.040 0.000 0.802 32 G HN -0.281 7.996 8.290 -0.022 0.000 0.534 33 W N 2.179 123.427 121.300 -0.088 0.000 2.768 33 W HA 0.053 4.689 4.660 -0.040 0.000 0.302 33 W C 0.327 176.821 176.519 -0.042 0.000 1.080 33 W CA 0.582 57.886 57.345 -0.068 0.000 1.611 33 W CB 0.452 29.853 29.460 -0.097 0.000 1.179 33 W HN -0.664 7.626 8.180 0.184 0.000 0.512 34 A N -1.667 121.030 122.820 -0.205 0.000 2.019 34 A HA -0.348 3.732 4.320 -0.400 0.000 0.219 34 A C 2.115 179.697 177.584 -0.003 0.000 1.164 34 A CA 3.139 54.997 52.037 -0.299 0.000 0.644 34 A CB -1.087 17.614 19.000 -0.498 0.000 0.805 34 A HN -0.148 7.904 8.150 -0.164 0.000 0.449 35 G N -2.176 106.619 108.800 -0.008 0.000 2.491 35 G HA2 -0.356 3.607 3.960 0.004 0.000 0.218 35 G HA3 -0.356 3.851 3.960 -0.027 -0.262 0.218 35 G C 1.198 176.167 174.900 0.113 0.000 1.180 35 G CA 2.074 47.186 45.100 0.020 0.000 0.774 35 G HN -0.423 7.744 8.290 -0.040 0.099 0.562 36 G N -0.236 108.629 108.800 0.109 0.000 2.426 36 G HA2 -0.005 4.036 3.960 0.134 0.000 0.214 36 G HA3 -0.005 4.023 3.960 0.112 0.000 0.214 36 G C 1.190 176.170 174.900 0.133 0.000 1.156 36 G CA 1.026 46.201 45.100 0.126 0.000 0.802 36 G HN -0.776 7.573 8.290 0.099 0.000 0.534 37 V N 0.947 120.942 119.914 0.134 0.000 2.302 37 V HA -0.337 3.851 4.120 0.114 0.000 0.243 37 V C 1.221 177.376 176.094 0.102 0.000 1.036 37 V CA 3.875 66.241 62.300 0.110 0.000 1.020 37 V CB -0.034 31.838 31.823 0.082 0.000 0.657 37 V HN 0.327 8.598 8.190 0.135 0.000 0.453 38 F N 0.455 120.354 119.950 -0.085 0.000 2.060 38 F HA -0.382 4.091 4.527 -0.091 0.000 0.295 38 F C 1.512 177.331 175.800 0.032 0.000 1.120 38 F CA 3.825 61.786 58.000 -0.065 0.000 1.205 38 F CB 0.120 39.054 39.000 -0.109 0.000 0.986 38 F HN -0.290 7.964 8.300 0.155 0.138 0.470 39 F N -0.790 119.174 119.950 0.024 0.000 2.134 39 F HA -0.322 4.143 4.527 -0.103 0.000 0.299 39 F C 2.026 177.778 175.800 -0.080 0.000 1.097 39 F CA 4.441 62.410 58.000 -0.052 0.000 1.264 39 F CB -0.316 38.680 39.000 -0.007 0.000 1.001 39 F HN -0.027 8.519 8.300 0.410 0.000 0.479 40 G N -4.647 104.198 108.800 0.075 0.000 2.462 40 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.220 40 G HA3 -0.369 3.762 3.960 0.037 -0.149 0.220 40 G C 0.999 175.848 174.900 -0.084 0.000 1.121 40 G CA 2.502 47.601 45.100 -0.002 0.000 0.758 40 G HN -0.294 7.985 8.290 0.160 0.107 0.559 41 T N 4.655 119.131 114.554 -0.129 0.000 2.939 41 T HA -0.114 4.171 4.350 -0.108 0.000 0.254 41 T C 1.439 175.990 174.700 -0.247 0.000 1.041 41 T CA 4.527 66.526 62.100 -0.169 0.000 1.142 41 T CB 0.066 68.821 68.868 -0.189 0.000 0.874 41 T HN -0.669 7.354 8.240 -0.114 0.149 0.452 42 L N 1.157 122.147 121.223 -0.387 0.000 2.083 42 L HA -0.307 3.828 4.340 -0.342 0.000 0.209 42 L C 1.949 178.617 176.870 -0.338 0.000 1.083 42 L CA 3.280 57.876 54.840 -0.407 0.000 0.752 42 L CB -0.523 41.229 42.059 -0.511 0.000 0.899 42 L HN 0.456 8.318 8.230 -0.430 0.109 0.433 43 L N -2.444 118.525 121.223 -0.423 0.000 2.156 43 L HA -0.179 3.974 4.340 -0.312 0.000 0.208 43 L C 1.590 178.412 176.870 -0.079 0.000 1.095 43 L CA 3.096 57.735 54.840 -0.334 0.000 0.770 43 L CB -0.125 41.662 42.059 -0.454 0.000 0.914 43 L HN 0.416 8.240 8.230 -0.476 0.121 0.439 44 L N -0.786 120.399 121.223 -0.063 0.000 2.072 44 L HA -0.210 4.206 4.340 0.128 0.000 0.205 44 L C 2.032 178.978 176.870 0.126 0.000 1.079 44 L CA 2.483 57.359 54.840 0.061 0.000 0.752 44 L CB -0.505 41.564 42.059 0.017 0.000 0.906 44 L HN -0.678 7.341 8.230 -0.134 0.130 0.436 45 I N -1.981 118.596 120.570 0.012 0.000 2.556 45 I HA -0.207 3.980 4.170 0.028 0.000 0.251 45 I C 1.685 177.829 176.117 0.045 0.000 1.105 45 I CA 3.926 65.230 61.300 0.006 0.000 1.436 45 I CB 0.443 38.392 38.000 -0.084 0.000 1.139 45 I HN 0.682 8.743 8.210 -0.065 0.110 0.438 46 G N -0.751 108.047 108.800 -0.004 0.000 2.443 46 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.219 46 G HA3 -0.239 3.751 3.960 -0.034 -0.050 0.219 46 G C 1.047 176.003 174.900 0.094 0.000 1.131 46 G CA 2.293 47.399 45.100 0.009 0.000 0.775 46 G HN 0.484 8.611 8.290 -0.065 0.124 0.547 47 F N 1.665 121.587 119.950 -0.047 0.000 2.387 47 F HA -0.025 4.471 4.527 -0.051 0.000 0.294 47 F C 0.614 176.417 175.800 0.006 0.000 1.093 47 F CA 1.461 59.438 58.000 -0.038 0.000 1.420 47 F CB 0.806 39.767 39.000 -0.065 0.000 1.086 47 F HN -0.789 7.611 8.300 0.207 0.024 0.531 48 F N 0.648 120.601 119.950 0.006 0.000 2.234 48 F HA -0.330 4.149 4.527 -0.080 0.000 0.296 48 F C 0.421 176.165 175.800 -0.092 0.000 1.089 48 F CA 2.645 60.613 58.000 -0.054 0.000 1.343 48 F CB 0.482 39.472 39.000 -0.016 0.000 1.040 48 F HN -0.828 7.574 8.300 0.323 0.092 0.498 49 R N -2.900 117.720 120.500 0.201 0.000 2.115 49 R HA -0.246 4.183 4.340 0.148 0.000 0.226 49 R C 1.816 178.117 176.300 0.001 0.000 1.100 49 R CA 2.309 58.467 56.100 0.097 0.000 0.980 49 R CB -0.922 29.403 30.300 0.042 0.000 0.875 49 R HN 0.216 8.479 8.270 0.177 0.113 0.445 50 V N -1.104 118.770 119.914 -0.066 0.000 2.788 50 V HA -0.175 3.896 4.120 -0.082 0.000 0.251 50 V C 0.701 176.670 176.094 -0.209 0.000 1.068 50 V CA 2.799 65.021 62.300 -0.130 0.000 1.090 50 V CB 0.285 32.020 31.823 -0.146 0.000 0.710 50 V HN -0.703 7.436 8.190 -0.056 0.017 0.467 51 V N -0.642 119.088 119.914 -0.307 0.000 3.241 51 V HA -0.216 3.687 4.120 -0.362 0.000 0.269 51 V C 0.762 176.730 176.094 -0.210 0.000 1.151 51 V CA 1.833 63.924 62.300 -0.348 0.000 1.158 51 V CB -0.717 30.813 31.823 -0.490 0.000 0.764 51 V HN -0.461 7.457 8.190 -0.304 0.089 0.508 52 G N -2.301 106.425 108.800 -0.123 0.000 2.848 52 G HA2 0.164 4.078 3.960 -0.077 0.000 0.213 52 G HA3 0.164 4.115 3.960 -0.015 0.000 0.213 52 G C -0.111 174.761 174.900 -0.047 0.000 1.101 52 G CA 0.129 45.192 45.100 -0.062 0.000 0.778 52 G HN -0.803 7.235 8.290 -0.104 0.189 0.536 53 R N -1.474 118.993 120.500 -0.055 0.000 2.507 53 R HA 0.150 4.471 4.340 -0.032 0.000 0.298 53 R C -0.662 175.607 176.300 -0.051 0.000 0.999 53 R CA 0.008 56.083 56.100 -0.041 0.000 1.082 53 R CB 0.713 30.995 30.300 -0.030 0.000 1.246 53 R HN -0.782 7.315 8.270 -0.072 0.129 0.553 54 M N -2.225 117.332 119.600 -0.071 0.000 5.718 54 M HA 0.057 4.505 4.480 -0.052 0.000 0.675 54 M C -2.172 174.076 176.300 -0.087 0.000 2.436 54 M CA 0.444 55.702 55.300 -0.069 0.000 0.265 54 M CB 0.624 33.183 32.600 -0.069 0.000 1.453 54 M HN -0.379 7.787 8.290 -0.086 0.072 0.718 55 L N -1.864 119.308 121.223 -0.084 0.000 1.918 55 L HA 0.335 4.626 4.340 -0.081 0.000 0.150 55 L C -1.734 175.095 176.870 -0.069 0.000 1.315 55 L CA 3.210 57.996 54.840 -0.090 0.000 1.085 55 L CB -0.349 41.631 42.059 -0.132 0.000 2.248 55 L HN -0.112 8.075 8.230 -0.073 0.000 0.481 56 P HA -0.244 4.148 4.420 -0.048 0.000 0.222 56 P C -0.266 177.011 177.300 -0.037 0.000 1.142 56 P CA 2.919 65.990 63.100 -0.048 0.000 0.788 56 P CB -0.419 31.256 31.700 -0.042 0.000 0.767 57 I N -3.347 117.200 120.570 -0.038 0.000 2.556 57 I HA -0.168 3.987 4.170 -0.025 0.000 0.251 57 I C -0.292 175.808 176.117 -0.029 0.000 1.105 57 I CA 0.790 62.072 61.300 -0.030 0.000 1.436 57 I CB -0.465 37.518 38.000 -0.028 0.000 1.139 57 I HN -0.250 7.943 8.210 -0.046 -0.011 0.438 58 Q N -1.147 118.632 119.800 -0.034 0.000 2.297 58 Q HA -0.157 4.169 4.340 -0.024 0.000 0.203 58 Q C 1.309 177.290 176.000 -0.032 0.000 0.931 58 Q CA 2.110 57.895 55.803 -0.030 0.000 0.885 58 Q CB 0.281 29.000 28.738 -0.032 0.000 0.991 58 Q HN -0.325 7.856 8.270 -0.041 0.064 0.498 59 E N 0.819 120.994 120.200 -0.041 0.000 2.331 59 E HA -0.256 4.071 4.350 -0.038 0.000 0.199 59 E C 1.490 178.071 176.600 -0.032 0.000 1.008 59 E CA 1.926 58.302 56.400 -0.041 0.000 0.843 59 E CB -0.602 29.065 29.700 -0.054 0.000 0.761 59 E HN 0.575 8.764 8.360 -0.048 0.143 0.507 60 N N -1.732 116.951 118.700 -0.028 0.000 2.247 60 N HA -0.222 4.505 4.740 -0.023 0.000 0.189 60 N C -0.415 175.083 175.510 -0.019 0.000 1.009 60 N CA 1.267 54.304 53.050 -0.022 0.000 0.872 60 N CB 0.237 38.712 38.487 -0.019 0.000 0.980 60 N HN -0.364 7.940 8.380 -0.030 0.058 0.436 61 Q N -4.174 115.615 119.800 -0.019 0.000 2.440 61 Q HA -0.412 3.919 4.340 -0.015 0.000 0.325 61 Q C -1.786 174.206 176.000 -0.012 0.000 1.454 61 Q CA 0.841 56.635 55.803 -0.015 0.000 0.828 61 Q CB -2.286 26.443 28.738 -0.014 0.000 1.104 61 Q HN -0.464 7.749 8.270 -0.021 0.045 0.358 62 A N 2.255 125.068 122.820 -0.012 0.000 2.488 62 A HA 0.330 4.645 4.320 -0.008 0.000 0.295 62 A C -2.596 174.983 177.584 -0.008 0.000 1.045 62 A CA -1.611 50.421 52.037 -0.009 0.000 0.703 62 A CB 1.161 20.155 19.000 -0.009 0.000 1.271 62 A HN -0.081 8.062 8.150 -0.013 0.000 0.400 63 P HA -0.089 4.327 4.420 -0.005 0.000 0.208 63 P C -1.060 176.237 177.300 -0.005 0.000 1.200 63 P CA 1.437 64.534 63.100 -0.005 0.000 0.924 63 P CB 0.665 32.363 31.700 -0.004 0.000 0.774 64 A N -5.900 116.917 122.820 -0.004 0.000 3.106 64 A HA 0.396 4.827 4.320 -0.004 -0.113 0.227 64 A C -2.103 175.478 177.584 -0.004 0.000 0.920 64 A CA -0.787 51.248 52.037 -0.004 0.000 1.088 64 A CB -0.829 18.169 19.000 -0.003 0.000 1.233 64 A HN 0.052 8.199 8.150 -0.004 0.000 0.503 65 P HA 0.130 4.548 4.420 -0.004 0.000 0.206 65 P C -0.210 177.087 177.300 -0.005 0.000 1.136 65 P CA 0.954 64.052 63.100 -0.004 0.000 0.905 65 P CB 0.466 32.163 31.700 -0.005 0.000 0.754 66 N N -0.838 117.858 118.700 -0.006 0.000 2.250 66 N HA -0.047 4.690 4.740 -0.005 0.000 0.181 66 N C 0.813 176.319 175.510 -0.006 0.000 1.017 66 N CA 1.169 54.215 53.050 -0.006 0.000 0.866 66 N CB 0.562 39.044 38.487 -0.008 0.000 0.985 66 N HN 0.215 8.591 8.380 -0.007 0.000 0.429 67 I N -4.901 115.665 120.570 -0.006 0.000 4.165 67 I HA 0.152 4.319 4.170 -0.005 0.000 0.181 67 I C -1.937 174.178 176.117 -0.005 0.000 0.620 67 I CA -0.483 60.813 61.300 -0.006 0.000 2.309 67 I CB 1.170 39.166 38.000 -0.007 0.000 1.175 67 I HN -0.739 7.467 8.210 -0.007 0.000 0.413 68 T N -0.660 113.891 114.554 -0.005 0.000 4.168 68 T HA 0.301 4.649 4.350 -0.004 0.000 0.322 68 T C 0.453 175.150 174.700 -0.005 0.000 0.896 68 T CA -0.605 61.493 62.100 -0.004 0.000 0.949 68 T CB 0.115 68.983 68.868 -0.002 0.000 1.125 68 T HN 0.116 8.352 8.240 -0.006 0.000 0.504 69 G N 3.114 111.910 108.800 -0.007 0.000 5.045 69 G HA2 -0.355 3.598 3.960 -0.011 0.000 0.229 69 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.229 69 G C -1.435 173.460 174.900 -0.010 0.000 1.440 69 G CA 0.135 45.229 45.100 -0.009 0.000 0.936 69 G HN 0.207 8.492 8.290 -0.008 0.000 0.690 70 A N 2.135 124.951 122.820 -0.006 0.000 2.311 70 A HA 0.504 4.819 4.320 -0.009 0.000 0.306 70 A C -0.223 177.359 177.584 -0.004 0.000 1.189 70 A CA -1.221 50.812 52.037 -0.006 0.000 0.791 70 A CB 0.813 19.811 19.000 -0.004 0.000 1.172 70 A HN -0.382 7.721 8.150 -0.004 0.044 0.481 71 L N 1.118 122.338 121.223 -0.006 0.000 3.519 71 L HA -0.509 3.828 4.340 -0.006 0.000 0.056 71 L C 0.179 177.048 176.870 -0.003 0.000 4.396 71 L CA 2.184 57.022 54.840 -0.004 0.000 0.548 71 L CB -1.164 40.894 42.059 -0.002 0.000 3.530 71 L HN 0.733 8.958 8.230 -0.008 0.000 0.816 72 E N -4.808 115.392 120.200 -0.000 0.000 2.299 72 E HA 0.229 4.578 4.350 -0.001 0.000 0.260 72 E C -1.742 174.859 176.600 0.002 0.000 1.288 72 E CA -1.006 55.395 56.400 0.000 0.000 0.904 72 E CB 2.136 31.837 29.700 0.001 0.000 1.562 72 E HN -0.004 8.316 8.360 0.001 0.041 0.462 73 T N -0.499 114.057 114.554 0.003 0.000 2.734 73 T HA -0.102 4.250 4.350 0.003 0.000 0.314 73 T C 0.835 175.539 174.700 0.007 0.000 1.057 73 T CA 0.268 62.371 62.100 0.004 0.000 1.047 73 T CB 0.816 69.686 68.868 0.003 0.000 0.991 73 T HN -0.069 8.172 8.240 0.002 0.000 0.540 74 G N 1.873 110.677 108.800 0.007 0.000 2.687 74 G HA2 -0.060 3.908 3.960 0.014 0.000 0.288 74 G HA3 -0.060 3.905 3.960 0.009 0.000 0.288 74 G C -0.795 174.111 174.900 0.011 0.000 0.713 74 G CA 0.178 45.285 45.100 0.010 0.000 2.023 74 G HN 0.057 8.350 8.290 0.006 0.000 0.529 75 I N 0.606 121.185 120.570 0.014 0.000 2.406 75 I HA 0.329 4.506 4.170 0.012 0.000 0.290 75 I C 0.095 176.226 176.117 0.023 0.000 0.999 75 I CA -1.079 60.230 61.300 0.015 0.000 1.124 75 I CB 2.081 40.087 38.000 0.012 0.000 1.289 75 I HN -0.475 7.729 8.210 0.016 0.016 0.441 76 E N 5.973 126.187 120.200 0.023 0.000 2.349 76 E HA 0.193 4.572 4.350 0.049 0.000 0.201 76 E C 0.298 176.917 176.600 0.032 0.000 1.087 76 E CA 0.100 56.520 56.400 0.033 0.000 1.128 76 E CB -0.868 28.846 29.700 0.023 0.000 1.188 76 E HN 0.615 8.985 8.360 0.016 0.000 0.445 77 L N -1.211 120.027 121.223 0.025 0.000 2.187 77 L HA -0.282 4.068 4.340 0.017 0.000 0.213 77 L C 1.009 177.894 176.870 0.025 0.000 1.100 77 L CA 2.419 57.271 54.840 0.020 0.000 0.765 77 L CB 0.069 42.136 42.059 0.014 0.000 0.904 77 L HN -0.088 8.056 8.230 0.023 0.099 0.437 78 I N -8.534 112.057 120.570 0.035 0.000 3.176 78 I HA -0.187 3.997 4.170 0.023 0.000 0.275 78 I C 0.025 176.177 176.117 0.059 0.000 1.298 78 I CA 0.311 61.633 61.300 0.038 0.000 1.445 78 I CB -0.215 37.804 38.000 0.033 0.000 1.075 78 I HN -0.635 7.563 8.210 0.039 0.035 0.482 79 K N -3.551 116.886 120.400 0.063 0.000 3.167 79 K HA -0.331 4.015 4.320 0.043 0.000 0.272 79 K C -0.700 175.965 176.600 0.109 0.000 1.137 79 K CA 1.150 57.474 56.287 0.062 0.000 0.800 79 K CB -3.298 29.229 32.500 0.044 0.000 1.253 79 K HN -0.026 8.054 8.250 0.053 0.202 0.497 80 H N -1.337 117.734 119.070 0.001 0.000 2.472 80 H HA 0.108 4.665 4.556 0.001 0.000 0.287 80 H C -1.635 173.694 175.328 0.001 0.000 1.112 80 H CA -1.814 54.234 56.048 0.001 0.000 1.021 80 H CB 0.439 30.202 29.762 0.001 0.000 1.635 80 H HN -0.085 8.289 8.280 0.157 0.000 0.559 81 L N 1.329 122.506 121.223 -0.076 0.000 2.361 81 L HA -0.026 4.248 4.340 -0.110 0.000 0.278 81 L C -0.416 176.366 176.870 -0.146 0.000 1.113 81 L CA 0.144 54.922 54.840 -0.103 0.000 0.849 81 L CB 0.631 42.666 42.059 -0.040 0.000 1.155 81 L HN -0.477 7.668 8.230 -0.011 0.079 0.452 82 V N 0.000 119.809 119.914 -0.175 0.000 2.409 82 V HA 0.000 4.032 4.120 -0.147 0.000 0.244 82 V CA 0.000 62.214 62.300 -0.143 0.000 1.235 82 V CB 0.000 31.776 31.823 -0.077 0.000 1.184 82 V HN 0.000 8.084 8.190 -0.176 0.000 0.556