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 1ibx_10_A DATA FIRST_RESID 1 DATA SEQUENCE MLQKPKSVKL RALRSPRKFG VAGRSCQEVL RKGCLRFQLP ERGSRLCLYE DATA SEQUENCE DGTELTEDYF PSVPDNAELV LLTLGQAWQG H 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.611 32.600 0.017 0.000 1.302 2 L N 0.696 121.931 121.223 0.020 0.000 2.540 2 L HA 0.101 4.451 4.340 0.016 0.000 0.215 2 L C 0.343 177.224 176.870 0.019 0.000 1.204 2 L CA 0.442 55.294 54.840 0.019 0.000 0.841 2 L CB 0.474 42.548 42.059 0.024 0.000 1.420 2 L HN -0.064 8.181 8.230 0.024 0.000 0.519 3 Q N -0.512 119.299 119.800 0.018 0.000 2.182 3 Q HA 0.128 4.477 4.340 0.016 0.000 0.270 3 Q C -1.800 174.211 176.000 0.019 0.000 0.861 3 Q CA 0.429 56.242 55.803 0.016 0.000 1.098 3 Q CB 0.609 29.354 28.738 0.013 0.000 1.188 3 Q HN -0.053 8.228 8.270 0.018 0.000 0.464 4 K N -1.143 119.271 120.400 0.024 0.000 3.310 4 K HA 0.246 4.581 4.320 0.024 0.000 0.179 4 K C -2.824 173.798 176.600 0.037 0.000 1.298 4 K CA -0.865 55.438 56.287 0.027 0.000 0.711 4 K CB 0.721 33.236 32.500 0.024 0.000 1.083 4 K HN -0.258 7.940 8.250 0.026 0.067 0.493 5 P HA 0.295 4.785 4.420 0.066 -0.031 0.282 5 P C -1.063 176.271 177.300 0.057 0.000 1.287 5 P CA -1.170 61.964 63.100 0.056 0.000 0.792 5 P CB 0.797 32.530 31.700 0.055 0.000 1.163 6 K N -1.230 119.216 120.400 0.076 0.000 2.139 6 K HA 0.215 4.564 4.320 0.048 0.000 0.243 6 K C -0.589 176.032 176.600 0.035 0.000 0.983 6 K CA -1.376 54.949 56.287 0.062 0.000 0.890 6 K CB 2.290 34.847 32.500 0.095 0.000 1.090 6 K HN -0.189 8.031 8.250 0.101 0.091 0.445 7 S N 0.909 116.615 115.700 0.009 0.000 2.430 7 S HA 0.086 4.554 4.470 -0.004 0.000 0.282 7 S C -1.285 173.285 174.600 -0.051 0.000 1.186 7 S CA 0.455 58.647 58.200 -0.013 0.000 1.060 7 S CB -0.576 62.613 63.200 -0.017 0.000 0.966 7 S HN 0.339 8.656 8.310 0.011 0.000 0.501 8 V N 4.572 124.453 119.914 -0.055 0.000 2.498 8 V HA 0.246 4.334 4.120 -0.171 -0.070 0.283 8 V C -2.375 173.677 176.094 -0.071 0.000 1.015 8 V CA -1.766 60.457 62.300 -0.127 0.000 0.867 8 V CB 1.872 33.579 31.823 -0.194 0.000 1.025 8 V HN -0.431 7.746 8.190 -0.023 0.000 0.441 9 K N 7.200 127.565 120.400 -0.058 0.000 2.118 9 K HA 0.013 4.346 4.320 0.022 0.000 0.240 9 K C -1.228 175.387 176.600 0.026 0.000 1.035 9 K CA 0.029 56.314 56.287 -0.002 0.000 0.899 9 K CB 1.237 33.731 32.500 -0.009 0.000 1.085 9 K HN 0.180 8.383 8.250 -0.079 0.000 0.498 10 L N -2.581 118.706 121.223 0.107 0.000 2.303 10 L HA 0.289 4.690 4.340 0.102 0.000 0.256 10 L C -1.538 175.465 176.870 0.223 0.000 1.034 10 L CA -1.461 53.478 54.840 0.166 0.000 0.832 10 L CB 4.484 46.689 42.059 0.243 0.000 1.403 10 L HN 0.394 8.607 8.230 0.129 0.094 0.419 11 R N -1.701 118.913 120.500 0.191 0.000 2.764 11 R HA 0.462 4.924 4.340 0.203 0.000 0.270 11 R C -2.497 173.727 176.300 -0.126 0.000 1.014 11 R CA -1.843 54.325 56.100 0.114 0.000 0.904 11 R CB 4.797 35.144 30.300 0.079 0.000 1.236 11 R HN 0.289 8.647 8.270 0.148 0.000 0.466 12 A N 1.241 123.908 122.820 -0.255 0.000 2.430 12 A HA 0.554 4.380 4.320 -0.822 0.000 0.300 12 A C -1.543 175.773 177.584 -0.448 0.000 1.124 12 A CA -1.051 50.608 52.037 -0.631 0.000 0.766 12 A CB 2.000 20.486 19.000 -0.857 0.000 1.328 12 A HN -0.024 8.070 8.150 -0.095 0.000 0.424 13 L N -1.133 119.810 121.223 -0.466 0.000 2.590 13 L HA 0.107 4.181 4.340 -0.443 0.000 0.181 13 L C 1.253 177.975 176.870 -0.246 0.000 1.134 13 L CA 1.320 55.917 54.840 -0.406 0.000 0.850 13 L CB 0.344 42.123 42.059 -0.467 0.000 1.172 13 L HN 0.244 8.168 8.230 -0.511 0.000 0.498 14 R N -0.783 119.591 120.500 -0.209 0.000 2.143 14 R HA -0.232 4.056 4.340 -0.088 0.000 0.239 14 R C 0.402 176.654 176.300 -0.080 0.000 1.126 14 R CA 1.999 58.029 56.100 -0.116 0.000 0.927 14 R CB 0.205 30.445 30.300 -0.100 0.000 0.860 14 R HN -0.263 7.856 8.270 -0.250 0.000 0.433 15 S N -1.826 113.831 115.700 -0.073 0.000 2.509 15 S HA 0.300 4.768 4.470 -0.004 0.000 0.297 15 S C -2.062 172.532 174.600 -0.009 0.000 1.118 15 S CA -2.911 55.284 58.200 -0.008 0.000 1.074 15 S CB 1.242 64.478 63.200 0.059 0.000 1.038 15 S HN -0.318 7.924 8.310 -0.114 0.000 0.498 16 P HA 0.148 4.558 4.420 -0.016 0.000 0.256 16 P C -1.463 175.871 177.300 0.056 0.000 1.688 16 P CA -0.091 63.016 63.100 0.011 0.000 1.162 16 P CB -1.085 30.621 31.700 0.009 0.000 1.870 17 R N 3.782 124.345 120.500 0.106 0.000 2.707 17 R HA 0.304 4.693 4.340 0.081 0.000 0.272 17 R C -2.309 174.157 176.300 0.276 0.000 1.011 17 R CA -0.696 55.518 56.100 0.190 0.000 0.893 17 R CB 3.800 34.335 30.300 0.392 0.000 1.233 17 R HN -0.083 8.209 8.270 0.070 0.020 0.464 18 K N 2.130 122.633 120.400 0.171 0.000 2.637 18 K HA 0.240 4.874 4.320 0.425 -0.059 0.248 18 K C -2.056 174.616 176.600 0.120 0.000 0.971 18 K CA -0.762 55.672 56.287 0.245 0.000 0.858 18 K CB 1.577 34.139 32.500 0.104 0.000 1.170 18 K HN 0.072 8.313 8.250 -0.015 0.000 0.443 19 F N 2.578 122.600 119.950 0.121 0.000 2.404 19 F HA 0.075 4.595 4.527 -0.013 0.000 0.345 19 F C 0.030 175.837 175.800 0.012 0.000 1.110 19 F CA -0.550 57.456 58.000 0.009 0.000 1.130 19 F CB 1.902 40.843 39.000 -0.099 0.000 1.129 19 F HN 0.327 9.160 8.300 0.889 0.000 0.500 20 G N 2.049 110.906 108.800 0.096 0.000 2.422 20 G HA2 0.426 4.427 3.960 0.069 0.000 0.317 20 G HA3 0.426 4.398 3.960 0.021 0.000 0.317 20 G C -1.775 173.157 174.900 0.054 0.000 1.210 20 G CA -0.436 44.698 45.100 0.058 0.000 0.930 20 G HN 0.203 8.505 8.290 0.019 0.000 0.468 21 V N 3.545 123.491 119.914 0.053 0.000 2.808 21 V HA 0.087 4.230 4.120 0.038 0.000 0.308 21 V C -1.422 174.694 176.094 0.036 0.000 1.099 21 V CA -0.607 61.721 62.300 0.046 0.000 0.920 21 V CB 4.156 36.015 31.823 0.061 0.000 1.014 21 V HN -0.536 7.684 8.190 0.051 0.000 0.425 22 A N 6.858 129.698 122.820 0.033 0.000 2.582 22 A HA 0.404 4.870 4.320 0.032 -0.127 0.336 22 A C -0.991 176.625 177.584 0.054 0.000 1.445 22 A CA -0.858 51.200 52.037 0.036 0.000 0.997 22 A CB 0.031 19.046 19.000 0.025 0.000 1.148 22 A HN 0.240 8.408 8.150 0.029 0.000 0.514 23 G N 0.873 109.721 108.800 0.080 0.000 2.417 23 G HA2 0.271 4.271 3.960 0.066 0.000 0.334 23 G HA3 0.271 4.289 3.960 0.097 0.000 0.334 23 G C -0.541 174.429 174.900 0.117 0.000 1.150 23 G CA -1.278 43.876 45.100 0.090 0.000 0.923 23 G HN -0.509 7.835 8.290 0.090 0.000 0.485 24 R N 0.500 121.054 120.500 0.090 0.000 2.173 24 R HA -0.122 4.289 4.340 0.117 0.000 0.208 24 R C -0.824 175.529 176.300 0.087 0.000 1.035 24 R CA 1.144 57.301 56.100 0.095 0.000 1.004 24 R CB 0.468 30.806 30.300 0.063 0.000 0.917 24 R HN 0.334 8.645 8.270 0.069 0.000 0.462 25 S N -1.326 114.411 115.700 0.061 0.000 2.452 25 S HA 0.051 4.522 4.470 0.002 0.000 0.284 25 S C 0.642 175.226 174.600 -0.028 0.000 1.171 25 S CA -2.154 56.054 58.200 0.013 0.000 1.064 25 S CB 0.171 63.378 63.200 0.011 0.000 0.967 25 S HN -0.401 7.947 8.310 0.063 0.000 0.484 26 C N 8.989 128.162 119.300 -0.212 0.000 2.659 26 C HA -0.388 3.624 4.460 -0.746 0.000 0.289 26 C C 1.550 176.421 174.990 -0.199 0.000 1.227 26 C CA 3.063 61.721 59.018 -0.600 0.000 1.770 26 C CB -0.647 26.491 27.740 -1.003 0.000 2.066 26 C HN 0.925 9.047 8.230 -0.181 0.000 0.447 27 Q N -0.251 119.456 119.800 -0.154 0.000 2.224 27 Q HA -0.481 3.857 4.340 -0.026 -0.013 0.213 27 Q C 2.400 178.399 176.000 -0.000 0.000 0.998 27 Q CA 3.199 58.976 55.803 -0.045 0.000 0.895 27 Q CB -0.274 28.443 28.738 -0.036 0.000 0.926 27 Q HN -0.312 7.847 8.270 -0.184 0.000 0.417 28 E N -0.620 119.579 120.200 -0.001 0.000 2.007 28 E HA -0.385 3.973 4.350 0.014 0.000 0.194 28 E C 2.273 178.904 176.600 0.051 0.000 0.999 28 E CA 3.037 59.450 56.400 0.022 0.000 0.811 28 E CB -0.090 29.622 29.700 0.021 0.000 0.762 28 E HN -0.776 7.556 8.360 -0.023 0.015 0.450 29 V N 0.209 120.179 119.914 0.094 0.000 2.233 29 V HA -0.491 3.687 4.120 0.096 0.000 0.252 29 V C 2.125 178.289 176.094 0.116 0.000 1.063 29 V CA 3.907 66.287 62.300 0.133 0.000 1.032 29 V CB -0.690 31.292 31.823 0.266 0.000 0.645 29 V HN 0.286 8.424 8.190 0.093 0.108 0.446 30 L N -2.669 118.646 121.223 0.154 0.000 1.989 30 L HA -0.575 3.840 4.340 0.124 0.000 0.211 30 L C 2.208 179.113 176.870 0.059 0.000 1.071 30 L CA 3.226 58.138 54.840 0.121 0.000 0.749 30 L CB -0.719 41.426 42.059 0.143 0.000 0.890 30 L HN -0.423 7.926 8.230 0.199 0.000 0.431 31 R N -1.044 119.481 120.500 0.042 0.000 2.136 31 R HA -0.519 3.830 4.340 0.015 0.000 0.242 31 R C 2.231 178.525 176.300 -0.009 0.000 1.131 31 R CA 3.553 59.661 56.100 0.015 0.000 0.937 31 R CB -0.288 30.019 30.300 0.011 0.000 0.863 31 R HN 0.228 8.418 8.270 0.048 0.109 0.435 32 K N -2.251 118.144 120.400 -0.009 0.000 1.970 32 K HA -0.375 3.918 4.320 -0.045 0.000 0.225 32 K C 2.249 178.786 176.600 -0.105 0.000 1.045 32 K CA 3.130 59.392 56.287 -0.042 0.000 1.002 32 K CB -0.539 31.951 32.500 -0.016 0.000 0.743 32 K HN 0.011 8.267 8.250 0.010 0.000 0.445 33 G N -1.897 106.836 108.800 -0.111 0.000 2.574 33 G HA2 -0.359 3.334 3.960 -0.447 0.000 0.220 33 G HA3 -0.359 3.497 3.960 -0.175 0.000 0.220 33 G C 0.893 175.616 174.900 -0.294 0.000 1.173 33 G CA 2.208 47.143 45.100 -0.275 0.000 0.772 33 G HN -0.390 7.872 8.290 -0.046 0.000 0.585 34 C N 1.763 121.032 119.300 -0.052 0.000 2.391 34 C HA -0.592 4.000 4.460 0.220 0.000 0.276 34 C C 1.949 176.925 174.990 -0.024 0.000 1.217 34 C CA 4.256 63.306 59.018 0.054 0.000 1.766 34 C CB -0.021 27.751 27.740 0.054 0.000 2.046 34 C HN 0.164 8.291 8.230 -0.008 0.098 0.475 35 L N -3.127 118.050 121.223 -0.078 0.000 2.083 35 L HA -0.333 3.982 4.340 -0.041 0.000 0.209 35 L C 2.642 179.423 176.870 -0.148 0.000 1.083 35 L CA 2.868 57.660 54.840 -0.081 0.000 0.752 35 L CB -0.613 41.403 42.059 -0.072 0.000 0.899 35 L HN 0.343 8.327 8.230 -0.074 0.201 0.433 36 R N -0.134 120.181 120.500 -0.308 0.000 2.096 36 R HA -0.262 3.912 4.340 -0.278 0.000 0.235 36 R C 1.657 177.705 176.300 -0.420 0.000 1.127 36 R CA 2.471 58.301 56.100 -0.449 0.000 0.968 36 R CB -0.432 29.372 30.300 -0.826 0.000 0.861 36 R HN -0.379 7.565 8.270 -0.344 0.120 0.440 37 F N -4.843 114.937 119.950 -0.284 0.000 2.699 37 F HA -0.014 4.395 4.527 -0.197 0.000 0.298 37 F C -1.286 174.446 175.800 -0.114 0.000 1.154 37 F CA 0.853 58.732 58.000 -0.202 0.000 1.457 37 F CB -0.086 38.793 39.000 -0.202 0.000 1.106 37 F HN -0.732 7.222 8.300 -0.401 0.106 0.585 38 Q N -3.126 116.708 119.800 0.056 0.000 2.455 38 Q HA -0.387 3.958 4.340 0.008 0.000 0.343 38 Q C -1.288 174.736 176.000 0.040 0.000 1.458 38 Q CA 0.555 56.376 55.803 0.031 0.000 0.923 38 Q CB -2.907 25.848 28.738 0.027 0.000 1.149 38 Q HN -0.500 7.561 8.270 -0.009 0.203 0.357 39 L N 0.878 122.123 121.223 0.037 0.000 2.381 39 L HA 0.435 4.783 4.340 0.012 0.000 0.274 39 L C -2.184 174.693 176.870 0.012 0.000 0.988 39 L CA -2.882 51.970 54.840 0.020 0.000 0.824 39 L CB 1.666 43.737 42.059 0.020 0.000 1.263 39 L HN -0.282 7.970 8.230 0.037 0.000 0.410 40 P HA 0.135 4.558 4.420 0.006 0.000 0.275 40 P C -0.448 176.856 177.300 0.006 0.000 1.266 40 P CA -1.101 62.002 63.100 0.006 0.000 0.793 40 P CB 1.025 32.727 31.700 0.004 0.000 1.074 41 E N 1.334 121.538 120.200 0.007 0.000 2.004 41 E HA -0.310 4.047 4.350 0.011 0.000 0.193 41 E C 1.367 177.973 176.600 0.008 0.000 0.985 41 E CA 2.763 59.169 56.400 0.009 0.000 0.832 41 E CB 0.277 29.982 29.700 0.009 0.000 0.787 41 E HN 0.208 8.572 8.360 0.006 0.000 0.466 42 R N -1.697 118.808 120.500 0.008 0.000 2.073 42 R HA -0.194 4.152 4.340 0.010 0.000 0.234 42 R C 2.147 178.451 176.300 0.006 0.000 1.134 42 R CA 2.099 58.204 56.100 0.008 0.000 0.952 42 R CB -0.227 30.077 30.300 0.007 0.000 0.850 42 R HN 0.077 8.351 8.270 0.007 0.000 0.433 43 G N -3.935 104.867 108.800 0.004 0.000 2.442 43 G HA2 -0.183 3.778 3.960 0.003 0.000 0.219 43 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 43 G C -0.726 174.173 174.900 -0.001 0.000 1.141 43 G CA 0.545 45.646 45.100 0.002 0.000 0.763 43 G HN -0.008 8.285 8.290 0.005 0.000 0.554 44 S N -0.444 115.255 115.700 -0.002 0.000 2.594 44 S HA 0.140 4.602 4.470 -0.014 0.000 0.296 44 S C -2.391 172.207 174.600 -0.003 0.000 1.124 44 S CA -0.719 57.475 58.200 -0.009 0.000 1.011 44 S CB 1.560 64.751 63.200 -0.015 0.000 1.016 44 S HN -0.736 7.381 8.310 0.001 0.194 0.485 45 R N 6.066 126.564 120.500 -0.003 0.000 2.637 45 R HA 0.354 4.701 4.340 0.012 0.000 0.291 45 R C -2.083 174.217 176.300 0.001 0.000 0.963 45 R CA -1.909 54.196 56.100 0.008 0.000 0.901 45 R CB 3.867 34.177 30.300 0.018 0.000 1.160 45 R HN 0.716 8.892 8.270 -0.008 0.089 0.457 46 L N 3.522 124.753 121.223 0.013 0.000 2.312 46 L HA 0.130 4.459 4.340 -0.019 0.000 0.281 46 L C -1.740 175.148 176.870 0.030 0.000 1.070 46 L CA -0.545 54.302 54.840 0.012 0.000 0.805 46 L CB 1.383 43.463 42.059 0.036 0.000 1.174 46 L HN 0.294 8.538 8.230 0.023 0.000 0.434 47 C N 2.329 121.642 119.300 0.021 0.000 3.259 47 C HA 0.278 4.861 4.460 0.069 -0.082 0.328 47 C C -1.255 173.772 174.990 0.062 0.000 1.425 47 C CA -2.132 56.921 59.018 0.059 0.000 1.465 47 C CB 3.857 31.651 27.740 0.090 0.000 1.890 47 C HN -0.368 7.852 8.230 -0.016 0.000 0.450 48 L N -1.634 119.650 121.223 0.102 0.000 2.505 48 L HA -0.063 4.332 4.340 0.091 0.000 0.226 48 L C 0.188 177.167 176.870 0.181 0.000 1.211 48 L CA 0.042 54.955 54.840 0.122 0.000 0.828 48 L CB 1.009 43.142 42.059 0.123 0.000 1.331 48 L HN 0.002 8.300 8.230 0.113 0.000 0.513 49 Y N -0.151 120.195 120.300 0.076 0.000 2.217 49 Y HA -0.377 4.234 4.550 0.101 0.000 0.286 49 Y C 1.541 177.582 175.900 0.235 0.000 1.117 49 Y CA 3.531 61.706 58.100 0.125 0.000 1.113 49 Y CB 0.804 39.288 38.460 0.040 0.000 1.053 49 Y HN 0.231 8.676 8.280 0.276 0.000 0.501 50 E N -1.088 119.430 120.200 0.530 0.000 2.005 50 E HA -0.369 4.324 4.350 0.388 -0.110 0.198 50 E C 1.431 178.142 176.600 0.185 0.000 1.010 50 E CA 3.122 59.712 56.400 0.317 0.000 0.825 50 E CB -0.203 29.583 29.700 0.143 0.000 0.769 50 E HN 0.263 8.883 8.360 0.433 0.000 0.456 51 D N -3.041 117.447 120.400 0.147 0.000 2.120 51 D HA -0.159 4.530 4.640 0.082 0.000 0.202 51 D C 1.377 177.757 176.300 0.133 0.000 0.972 51 D CA 2.376 56.440 54.000 0.106 0.000 0.837 51 D CB 0.097 40.950 40.800 0.089 0.000 0.989 51 D HN -0.035 8.423 8.370 0.146 0.000 0.469 52 G N -2.138 106.781 108.800 0.198 0.000 2.200 52 G HA2 -0.379 3.904 3.960 0.219 0.000 0.267 52 G HA3 -0.379 3.829 3.960 0.456 0.025 0.267 52 G C 0.387 175.382 174.900 0.159 0.000 0.993 52 G CA 0.705 45.959 45.100 0.257 0.000 0.701 52 G HN 0.076 8.479 8.290 0.188 0.000 0.524 53 T N -0.453 114.165 114.554 0.106 0.000 2.542 53 T HA -0.253 4.133 4.350 0.061 0.000 0.257 53 T C -0.518 174.226 174.700 0.073 0.000 1.111 53 T CA 2.900 65.044 62.100 0.074 0.000 1.203 53 T CB 0.597 69.501 68.868 0.060 0.000 0.866 53 T HN -0.237 7.996 8.240 0.104 0.070 0.399 54 E N -2.317 117.926 120.200 0.071 0.000 2.308 54 E HA 0.141 4.529 4.350 0.063 0.000 0.275 54 E C -1.625 175.018 176.600 0.072 0.000 0.890 54 E CA -1.247 55.192 56.400 0.065 0.000 0.754 54 E CB 2.284 32.017 29.700 0.054 0.000 1.207 54 E HN -0.406 7.998 8.360 0.072 0.000 0.426 55 L N 3.589 124.855 121.223 0.070 0.000 2.491 55 L HA 0.447 4.841 4.340 0.089 0.000 0.267 55 L C -1.635 175.281 176.870 0.077 0.000 0.971 55 L CA -0.495 54.395 54.840 0.082 0.000 0.857 55 L CB 1.716 43.826 42.059 0.084 0.000 1.226 55 L HN 0.057 8.325 8.230 0.063 0.000 0.408 56 T N 3.802 118.402 114.554 0.077 0.000 2.909 56 T HA 0.104 4.485 4.350 0.052 0.000 0.289 56 T C 0.521 175.255 174.700 0.057 0.000 1.005 56 T CA -1.333 60.803 62.100 0.060 0.000 1.084 56 T CB 1.797 70.700 68.868 0.058 0.000 0.975 56 T HN 0.001 8.291 8.240 0.084 0.000 0.509 57 E N 4.328 124.552 120.200 0.039 0.000 2.285 57 E HA -0.212 4.170 4.350 0.052 0.000 0.194 57 E C 0.321 176.901 176.600 -0.034 0.000 0.997 57 E CA 1.941 58.354 56.400 0.022 0.000 0.845 57 E CB 0.115 29.830 29.700 0.025 0.000 0.782 57 E HN 0.296 8.678 8.360 0.036 0.000 0.491 58 D N -1.306 119.088 120.400 -0.011 0.000 2.137 58 D HA -0.280 4.348 4.640 -0.020 0.000 0.189 58 D C 0.047 176.328 176.300 -0.031 0.000 0.998 58 D CA 3.746 57.739 54.000 -0.011 0.000 0.839 58 D CB 0.786 41.601 40.800 0.025 0.000 0.962 58 D HN -0.645 7.702 8.370 0.012 0.030 0.446 59 Y N -5.355 114.826 120.300 -0.199 0.000 2.677 59 Y HA -0.062 4.136 4.550 -0.587 0.000 0.334 59 Y C -2.250 173.505 175.900 -0.242 0.000 1.154 59 Y CA -0.660 57.235 58.100 -0.341 0.000 1.070 59 Y CB 3.038 41.398 38.460 -0.167 0.000 1.294 59 Y HN -0.732 7.586 8.280 0.064 0.000 0.475 60 F N -1.659 117.598 119.950 -1.154 0.000 2.370 60 F HA 0.342 4.673 4.527 -0.325 0.000 0.324 60 F C -0.808 174.724 175.800 -0.447 0.000 1.116 60 F CA -4.048 53.555 58.000 -0.662 0.000 1.123 60 F CB -0.352 38.256 39.000 -0.653 0.000 1.238 60 F HN -0.284 6.314 8.300 -2.837 0.000 0.536 61 P HA -0.030 4.467 4.420 0.129 0.000 0.241 61 P C -1.116 176.240 177.300 0.092 0.000 1.760 61 P CA 0.019 63.172 63.100 0.089 0.000 1.081 61 P CB -1.425 30.322 31.700 0.078 0.000 1.975 62 S N -2.329 113.466 115.700 0.159 0.000 3.402 62 S HA -0.451 4.186 4.470 0.278 0.000 0.329 62 S C -1.223 173.434 174.600 0.095 0.000 1.194 62 S CA 1.399 59.705 58.200 0.176 0.000 0.951 62 S CB -0.025 63.255 63.200 0.134 0.000 0.975 62 S HN 0.124 8.535 8.310 0.239 0.043 0.574 63 V N -0.230 119.708 119.914 0.041 0.000 2.225 63 V HA 0.385 4.509 4.120 0.006 0.000 0.264 63 V C -2.247 173.821 176.094 -0.043 0.000 1.067 63 V CA -4.111 58.181 62.300 -0.012 0.000 0.903 63 V CB 1.119 32.907 31.823 -0.057 0.000 1.136 63 V HN -0.432 7.719 8.190 0.021 0.052 0.456 64 P HA -0.029 4.473 4.420 0.136 0.000 0.217 64 P C 0.367 177.669 177.300 0.003 0.000 1.154 64 P CA 0.959 64.105 63.100 0.076 0.000 0.841 64 P CB 0.687 32.474 31.700 0.145 0.000 0.790 65 D N -1.262 119.135 120.400 -0.005 0.000 2.137 65 D HA -0.296 4.341 4.640 -0.005 0.000 0.189 65 D C -0.715 175.546 176.300 -0.064 0.000 0.998 65 D CA 2.326 56.312 54.000 -0.023 0.000 0.839 65 D CB 0.001 40.788 40.800 -0.022 0.000 0.962 65 D HN 0.343 8.719 8.370 0.010 0.000 0.446 66 N N -5.145 113.492 118.700 -0.105 0.000 2.558 66 N HA 0.094 5.049 4.740 -0.142 -0.301 0.285 66 N C -1.221 174.150 175.510 -0.232 0.000 1.112 66 N CA -0.877 52.085 53.050 -0.146 0.000 0.857 66 N CB 1.167 39.590 38.487 -0.107 0.000 1.376 66 N HN -0.470 7.852 8.380 -0.097 0.000 0.526 67 A N 3.221 125.808 122.820 -0.389 0.000 3.078 67 A HA 0.197 4.242 4.320 -0.458 0.000 0.279 67 A C -0.942 176.447 177.584 -0.325 0.000 1.594 67 A CA -1.160 50.535 52.037 -0.570 0.000 1.301 67 A CB -0.653 17.477 19.000 -1.451 0.000 1.162 67 A HN 0.343 8.261 8.150 -0.386 0.000 0.585 68 E N 3.667 123.766 120.200 -0.169 0.000 1.932 68 E HA 0.075 4.690 4.350 -0.046 -0.293 0.275 68 E C -1.417 175.194 176.600 0.019 0.000 1.159 68 E CA -1.126 55.241 56.400 -0.054 0.000 0.905 68 E CB -0.158 29.514 29.700 -0.046 0.000 1.059 68 E HN -0.506 7.720 8.360 -0.160 0.038 0.400 69 L N 3.112 124.338 121.223 0.004 0.000 2.325 69 L HA 0.227 4.660 4.340 0.040 -0.068 0.279 69 L C -0.857 176.008 176.870 -0.008 0.000 1.054 69 L CA -2.066 52.786 54.840 0.020 0.000 0.804 69 L CB 1.256 43.325 42.059 0.018 0.000 1.200 69 L HN -0.313 7.906 8.230 -0.017 0.000 0.436 70 V N 2.377 122.233 119.914 -0.096 0.000 2.333 70 V HA 0.108 4.175 4.120 -0.232 -0.087 0.274 70 V C 0.298 176.209 176.094 -0.305 0.000 1.028 70 V CA -0.915 61.218 62.300 -0.278 0.000 0.851 70 V CB 0.015 31.503 31.823 -0.558 0.000 1.000 70 V HN -0.258 7.888 8.190 -0.073 0.000 0.456 71 L N 6.695 127.722 121.223 -0.326 0.000 2.653 71 L HA -0.195 4.040 4.340 -0.174 0.000 0.288 71 L C -1.435 175.269 176.870 -0.278 0.000 1.243 71 L CA 1.091 55.755 54.840 -0.293 0.000 0.906 71 L CB -0.203 41.567 42.059 -0.483 0.000 1.154 71 L HN 0.106 8.117 8.230 -0.364 0.000 0.498 72 L N 5.856 126.983 121.223 -0.159 0.000 2.372 72 L HA 0.394 4.646 4.340 -0.146 0.000 0.273 72 L C -2.043 174.796 176.870 -0.052 0.000 0.989 72 L CA -0.410 54.370 54.840 -0.100 0.000 0.841 72 L CB 1.341 43.391 42.059 -0.015 0.000 1.225 72 L HN 0.247 8.411 8.230 -0.110 0.000 0.414 73 T N 8.260 122.783 114.554 -0.052 0.000 3.198 73 T HA 0.138 4.481 4.350 -0.013 0.000 0.352 73 T C -2.010 172.684 174.700 -0.010 0.000 1.197 73 T CA -0.051 62.032 62.100 -0.027 0.000 1.427 73 T CB -0.203 68.638 68.868 -0.044 0.000 0.983 73 T HN 0.333 8.529 8.240 -0.073 0.000 0.560 74 L N 4.945 126.176 121.223 0.012 0.000 2.502 74 L HA 0.372 4.719 4.340 0.011 0.000 0.253 74 L C -0.450 176.434 176.870 0.023 0.000 1.070 74 L CA -0.891 53.962 54.840 0.021 0.000 0.871 74 L CB 3.204 45.289 42.059 0.043 0.000 1.487 74 L HN -0.361 7.881 8.230 0.021 0.000 0.408 75 G N -0.738 108.074 108.800 0.019 0.000 2.479 75 G HA2 -0.117 3.850 3.960 0.012 0.000 0.220 75 G HA3 -0.117 3.850 3.960 0.012 0.000 0.220 75 G C -1.040 173.870 174.900 0.018 0.000 1.115 75 G CA 0.910 46.020 45.100 0.015 0.000 0.757 75 G HN -0.026 8.275 8.290 0.018 0.000 0.560 76 Q N -1.252 118.564 119.800 0.027 0.000 2.433 76 Q HA 0.161 4.512 4.340 0.018 0.000 0.279 76 Q C -1.849 174.181 176.000 0.051 0.000 1.105 76 Q CA -1.415 54.403 55.803 0.026 0.000 0.815 76 Q CB 2.254 31.000 28.738 0.014 0.000 1.403 76 Q HN -0.531 7.708 8.270 0.034 0.052 0.435 77 A N -0.015 122.833 122.820 0.046 0.000 2.296 77 A HA 0.071 4.449 4.320 0.098 0.000 0.264 77 A C -1.036 176.625 177.584 0.128 0.000 1.097 77 A CA -0.495 51.592 52.037 0.084 0.000 0.811 77 A CB 1.196 20.230 19.000 0.057 0.000 1.072 77 A HN 0.272 8.437 8.150 0.026 0.000 0.495 78 W N 0.046 121.322 121.300 -0.041 0.000 2.261 78 W HA -0.024 4.601 4.660 -0.059 0.000 0.323 78 W C -1.755 174.743 176.519 -0.036 0.000 1.243 78 W CA -0.144 57.167 57.345 -0.056 0.000 1.210 78 W CB 1.405 30.812 29.460 -0.089 0.000 1.149 78 W HN 0.332 8.687 8.180 0.290 0.000 0.562 79 Q N 4.550 123.787 119.800 -0.939 0.000 3.394 79 Q HA 0.259 4.591 4.340 -0.323 -0.186 0.285 79 Q C -0.293 175.252 176.000 -0.757 0.000 0.866 79 Q CA -0.625 54.821 55.803 -0.594 0.000 0.844 79 Q CB 1.386 29.921 28.738 -0.338 0.000 1.472 79 Q HN -0.019 7.345 8.270 -1.510 0.000 0.401 80 G N 2.464 110.736 108.800 -0.879 0.000 2.916 80 G HA2 -0.027 3.645 3.960 -0.480 0.000 0.280 80 G HA3 -0.027 3.924 3.960 -0.014 0.000 0.280 80 G C -1.375 173.505 174.900 -0.034 0.000 0.758 80 G CA 0.069 44.954 45.100 -0.358 0.000 1.993 80 G HN 0.424 8.131 8.290 -0.972 0.000 0.564 81 H N 0.000 118.989 119.070 -0.135 0.000 0.000 81 H HA 0.000 4.547 4.556 -0.015 0.000 0.000 81 H CA 0.000 56.021 56.048 -0.045 0.000 0.000 81 H CB 0.000 29.719 29.762 -0.072 0.000 0.000 81 H HN 0.000 8.224 8.280 -0.032 0.037 0.000