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 2kq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTVDDISESL RQGGGKLNFD ELRQDLKGKG HTDAEIEAIF TKYDQDGDQE DATA SEQUENCE LTEHEHQQMR DDLEKEREDL DLDHSSLP 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 N HA 0.000 4.772 4.740 0.054 0.000 0.000 1 N C 0.000 175.501 175.510 -0.015 0.000 0.000 1 N CA 0.000 53.065 53.050 0.025 0.000 0.000 1 N CB 0.000 38.505 38.487 0.030 0.000 0.000 2 T N 2.220 116.766 114.554 -0.014 0.000 2.708 2 T HA -0.178 4.153 4.350 -0.032 0.000 0.266 2 T C 1.173 175.847 174.700 -0.044 0.000 1.037 2 T CA 2.722 64.805 62.100 -0.027 0.000 1.146 2 T CB -0.141 68.719 68.868 -0.014 0.000 0.865 2 T HN -0.252 7.986 8.240 -0.003 0.000 0.435 3 V N -4.030 115.865 119.914 -0.032 0.000 2.720 3 V HA -0.113 3.988 4.120 -0.032 0.000 0.256 3 V C -0.589 175.467 176.094 -0.065 0.000 1.082 3 V CA 0.687 62.967 62.300 -0.033 0.000 1.101 3 V CB -0.240 31.576 31.823 -0.012 0.000 0.693 3 V HN -0.607 7.572 8.190 -0.018 0.000 0.479 4 D N 0.223 120.560 120.400 -0.105 0.000 4.201 4 D HA -0.414 4.032 4.640 -0.323 0.000 0.238 4 D C -1.215 175.029 176.300 -0.094 0.000 1.070 4 D CA 0.855 54.697 54.000 -0.263 0.000 1.208 4 D CB -0.346 40.212 40.800 -0.402 0.000 0.825 4 D HN -0.764 7.402 8.370 -0.073 0.161 0.404 5 D N 4.575 125.025 120.400 0.085 0.000 2.429 5 D HA -0.022 4.666 4.640 0.079 0.000 0.253 5 D C 0.695 177.142 176.300 0.245 0.000 1.294 5 D CA 0.138 54.222 54.000 0.140 0.000 1.063 5 D CB -0.294 40.584 40.800 0.130 0.000 1.096 5 D HN 0.175 8.628 8.370 0.138 0.000 0.516 6 I N 7.230 127.904 120.570 0.173 0.000 2.567 6 I HA -0.365 3.990 4.170 0.309 0.000 0.257 6 I C 0.629 176.836 176.117 0.149 0.000 1.184 6 I CA 1.725 63.144 61.300 0.199 0.000 1.451 6 I CB 0.167 38.245 38.000 0.131 0.000 1.089 6 I HN -0.185 8.083 8.210 0.097 0.000 0.441 7 S N 0.056 115.819 115.700 0.105 0.000 2.440 7 S HA -0.415 4.091 4.470 0.059 0.000 0.240 7 S C 1.895 176.530 174.600 0.058 0.000 1.014 7 S CA 3.189 61.430 58.200 0.068 0.000 0.980 7 S CB -0.538 62.692 63.200 0.050 0.000 0.775 7 S HN -0.255 8.185 8.310 0.100 -0.070 0.499 8 E N 0.404 120.645 120.200 0.069 0.000 2.047 8 E HA -0.285 4.073 4.350 0.013 0.000 0.191 8 E C 2.277 178.894 176.600 0.028 0.000 0.987 8 E CA 2.451 58.867 56.400 0.026 0.000 0.799 8 E CB -0.485 29.203 29.700 -0.019 0.000 0.752 8 E HN -0.519 7.853 8.360 0.107 0.052 0.449 9 S N 0.367 116.110 115.700 0.071 0.000 2.368 9 S HA -0.254 4.259 4.470 0.072 0.000 0.225 9 S C 2.193 176.828 174.600 0.060 0.000 1.030 9 S CA 3.218 61.475 58.200 0.096 0.000 0.999 9 S CB -0.345 62.977 63.200 0.204 0.000 0.844 9 S HN -0.326 7.963 8.310 0.107 0.085 0.459 10 L N -0.112 121.138 121.223 0.045 0.000 2.093 10 L HA -0.249 4.027 4.340 -0.107 0.000 0.208 10 L C 1.446 178.339 176.870 0.038 0.000 1.085 10 L CA 2.154 56.988 54.840 -0.010 0.000 0.755 10 L CB -0.450 41.605 42.059 -0.006 0.000 0.904 10 L HN -0.726 7.548 8.230 0.074 0.000 0.435 11 R N -2.699 117.818 120.500 0.028 0.000 2.091 11 R HA -0.320 4.032 4.340 0.019 0.000 0.238 11 R C 0.883 177.181 176.300 -0.003 0.000 1.136 11 R CA 1.705 57.814 56.100 0.015 0.000 0.959 11 R CB 0.354 30.655 30.300 0.002 0.000 0.856 11 R HN -0.621 7.569 8.270 0.028 0.097 0.437 12 Q N -2.125 117.662 119.800 -0.022 0.000 2.428 12 Q HA -0.085 4.195 4.340 -0.099 0.000 0.276 12 Q C 0.010 175.856 176.000 -0.257 0.000 1.059 12 Q CA 1.147 56.892 55.803 -0.095 0.000 0.923 12 Q CB 0.367 29.061 28.738 -0.072 0.000 1.283 12 Q HN -0.693 7.575 8.270 -0.003 0.000 0.447 13 G N -1.221 107.346 108.800 -0.389 0.000 2.731 13 G HA2 -0.151 3.279 3.960 -0.883 0.000 0.219 13 G HA3 -0.151 3.128 3.960 -1.135 0.000 0.219 13 G C 0.009 174.700 174.900 -0.349 0.000 0.989 13 G CA -0.335 44.322 45.100 -0.738 0.000 0.871 13 G HN 0.353 8.490 8.290 -0.254 0.000 0.591 14 G N 1.342 110.015 108.800 -0.212 0.000 3.084 14 G HA2 -0.222 3.671 3.960 -0.113 0.000 0.254 14 G HA3 -0.222 3.673 3.960 -0.108 0.000 0.254 14 G C 0.396 175.225 174.900 -0.118 0.000 0.834 14 G CA -0.930 44.090 45.100 -0.132 0.000 1.999 14 G HN 0.026 8.195 8.290 -0.202 0.000 0.611 15 G N 2.425 111.148 108.800 -0.128 0.000 5.186 15 G HA2 -0.561 3.348 3.960 -0.084 0.000 0.291 15 G HA3 -0.561 3.358 3.960 -0.068 0.000 0.291 15 G C -0.144 174.706 174.900 -0.083 0.000 1.394 15 G CA 0.718 45.764 45.100 -0.090 0.000 1.121 15 G HN 0.428 8.540 8.290 -0.158 0.083 0.802 16 K N 5.136 125.490 120.400 -0.076 0.000 2.292 16 K HA -0.035 4.255 4.320 -0.050 0.000 0.290 16 K C -1.681 174.865 176.600 -0.091 0.000 1.083 16 K CA -0.015 56.231 56.287 -0.068 0.000 0.918 16 K CB 0.211 32.676 32.500 -0.059 0.000 1.089 16 K HN 0.101 8.268 8.250 -0.074 0.039 0.473 17 L N 3.679 124.851 121.223 -0.084 0.000 2.513 17 L HA 0.255 4.525 4.340 -0.116 0.000 0.261 17 L C -3.034 173.800 176.870 -0.060 0.000 0.945 17 L CA -0.388 54.394 54.840 -0.096 0.000 0.848 17 L CB 4.423 46.405 42.059 -0.128 0.000 1.334 17 L HN -0.132 8.063 8.230 -0.059 0.000 0.407 18 N N 1.399 120.026 118.700 -0.122 0.000 2.494 18 N HA 0.328 5.108 4.740 0.067 0.000 0.270 18 N C 0.823 176.145 175.510 -0.313 0.000 1.285 18 N CA -1.022 51.939 53.050 -0.148 0.000 0.812 18 N CB 2.263 40.569 38.487 -0.301 0.000 1.557 18 N HN -0.281 7.998 8.380 -0.167 0.000 0.487 19 F N -3.182 116.780 119.950 0.020 0.000 2.127 19 F HA -0.482 4.006 4.527 -0.065 0.000 0.299 19 F C 1.107 176.820 175.800 -0.144 0.000 1.068 19 F CA 2.962 60.882 58.000 -0.134 0.000 1.263 19 F CB -0.938 37.815 39.000 -0.413 0.000 1.016 19 F HN 0.537 9.071 8.300 0.391 0.000 0.491 20 D N -1.239 118.520 120.400 -1.069 0.000 2.103 20 D HA -0.245 4.237 4.640 -0.262 0.000 0.199 20 D C 2.354 178.474 176.300 -0.299 0.000 0.978 20 D CA 3.242 56.905 54.000 -0.561 0.000 0.829 20 D CB -0.069 40.305 40.800 -0.711 0.000 0.981 20 D HN -0.147 6.934 8.370 -2.069 0.047 0.464 21 E N -0.825 119.191 120.200 -0.306 0.000 2.051 21 E HA -0.267 3.988 4.350 -0.158 0.000 0.192 21 E C 2.477 179.008 176.600 -0.114 0.000 0.991 21 E CA 2.648 58.941 56.400 -0.178 0.000 0.799 21 E CB -0.110 29.491 29.700 -0.165 0.000 0.748 21 E HN -0.171 7.855 8.360 -0.432 0.074 0.449 22 L N -5.265 115.907 121.223 -0.085 0.000 2.068 22 L HA 0.032 4.351 4.340 -0.035 0.000 0.204 22 L C 1.890 178.748 176.870 -0.019 0.000 1.076 22 L CA 2.950 57.776 54.840 -0.023 0.000 0.753 22 L CB -0.750 41.343 42.059 0.057 0.000 0.910 22 L HN -0.634 7.531 8.230 -0.110 0.000 0.439 23 R N -0.280 120.208 120.500 -0.021 0.000 2.073 23 R HA -0.436 3.918 4.340 0.024 0.000 0.234 23 R C 2.126 178.408 176.300 -0.030 0.000 1.134 23 R CA 3.625 59.718 56.100 -0.010 0.000 0.952 23 R CB -0.489 29.797 30.300 -0.024 0.000 0.850 23 R HN -0.116 8.131 8.270 -0.038 0.000 0.433 24 Q N -2.953 116.817 119.800 -0.051 0.000 2.181 24 Q HA -0.327 3.993 4.340 -0.034 0.000 0.205 24 Q C 2.311 178.280 176.000 -0.052 0.000 0.980 24 Q CA 3.331 59.105 55.803 -0.048 0.000 0.862 24 Q CB -0.383 28.318 28.738 -0.063 0.000 0.905 24 Q HN -0.348 7.879 8.270 -0.071 0.000 0.429 25 D N 0.094 120.456 120.400 -0.063 0.000 2.103 25 D HA -0.165 4.436 4.640 -0.064 0.000 0.199 25 D C 2.331 178.570 176.300 -0.102 0.000 0.978 25 D CA 2.816 56.772 54.000 -0.073 0.000 0.829 25 D CB -0.454 40.302 40.800 -0.073 0.000 0.981 25 D HN -0.762 7.448 8.370 -0.065 0.120 0.464 26 L N -0.722 120.430 121.223 -0.119 0.000 2.131 26 L HA -0.422 3.680 4.340 -0.397 0.000 0.210 26 L C 1.812 178.596 176.870 -0.145 0.000 1.092 26 L CA 2.872 57.573 54.840 -0.231 0.000 0.759 26 L CB -0.425 41.542 42.059 -0.153 0.000 0.903 26 L HN 0.247 8.366 8.230 -0.081 0.063 0.435 27 K N -0.516 119.855 120.400 -0.049 0.000 2.063 27 K HA -0.355 3.985 4.320 0.034 0.000 0.208 27 K C 2.923 179.521 176.600 -0.003 0.000 1.048 27 K CA 3.487 59.773 56.287 -0.001 0.000 0.928 27 K CB -0.541 31.958 32.500 -0.001 0.000 0.713 27 K HN 0.211 8.403 8.250 -0.048 0.030 0.442 28 G N -1.057 107.726 108.800 -0.029 0.000 2.432 28 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.219 28 G HA3 -0.225 3.719 3.960 -0.028 0.000 0.219 28 G C 0.912 175.808 174.900 -0.007 0.000 1.135 28 G CA 1.673 46.762 45.100 -0.018 0.000 0.767 28 G HN -0.420 7.839 8.290 -0.045 0.004 0.550 29 K N -0.037 120.333 120.400 -0.049 0.000 2.555 29 K HA -0.082 4.252 4.320 0.023 0.000 0.193 29 K C 0.144 176.866 176.600 0.204 0.000 1.032 29 K CA -1.130 55.154 56.287 -0.005 0.000 1.004 29 K CB -0.499 31.822 32.500 -0.299 0.000 0.804 29 K HN -0.690 7.375 8.250 -0.113 0.117 0.496 30 G N -2.522 106.369 108.800 0.153 0.000 2.153 30 G HA2 -0.432 3.589 3.960 0.101 0.000 0.252 30 G HA3 -0.432 3.765 3.960 0.126 -0.161 0.252 30 G C -0.122 174.917 174.900 0.231 0.000 0.994 30 G CA 0.628 45.822 45.100 0.157 0.000 0.698 30 G HN -0.521 7.589 8.290 0.077 0.227 0.521 31 H N -0.201 118.884 119.070 0.026 0.000 2.745 31 H HA 0.180 4.888 4.556 0.031 -0.133 0.373 31 H C 1.254 176.601 175.328 0.032 0.000 1.226 31 H CA 0.569 56.637 56.048 0.033 0.000 1.435 31 H CB 0.591 30.380 29.762 0.045 0.000 1.461 31 H HN -0.723 7.756 8.280 0.384 0.031 0.616 32 T N -1.528 113.083 114.554 0.097 0.000 2.918 32 T HA 0.103 4.489 4.350 0.060 0.000 0.283 32 T C 0.601 175.353 174.700 0.086 0.000 1.001 32 T CA -1.302 60.836 62.100 0.064 0.000 1.041 32 T CB 1.568 70.450 68.868 0.022 0.000 1.028 32 T HN 0.157 8.420 8.240 0.038 0.000 0.511 33 D N 3.604 124.044 120.400 0.067 0.000 2.117 33 D HA -0.229 4.460 4.640 0.082 0.000 0.197 33 D C 2.148 178.497 176.300 0.082 0.000 0.987 33 D CA 3.912 57.955 54.000 0.072 0.000 0.829 33 D CB -0.522 40.309 40.800 0.052 0.000 0.961 33 D HN 0.508 8.910 8.370 0.053 0.000 0.460 34 A N 0.084 122.940 122.820 0.061 0.000 1.883 34 A HA -0.201 4.298 4.320 0.059 -0.143 0.217 34 A C 2.461 180.086 177.584 0.067 0.000 1.186 34 A CA 3.001 55.071 52.037 0.055 0.000 0.624 34 A CB -0.475 18.544 19.000 0.030 0.000 0.822 34 A HN 0.196 8.375 8.150 0.048 0.000 0.444 35 E N -1.410 118.830 120.200 0.067 0.000 2.047 35 E HA -0.304 4.077 4.350 0.052 0.000 0.191 35 E C 2.509 179.192 176.600 0.138 0.000 0.987 35 E CA 2.656 59.102 56.400 0.077 0.000 0.799 35 E CB -0.238 29.492 29.700 0.049 0.000 0.752 35 E HN -0.723 7.670 8.360 0.054 0.000 0.449 36 I N 0.288 120.960 120.570 0.171 0.000 2.163 36 I HA -0.638 3.676 4.170 0.240 0.000 0.243 36 I C 1.895 178.199 176.117 0.312 0.000 1.085 36 I CA 4.855 66.287 61.300 0.219 0.000 1.347 36 I CB -0.220 37.881 38.000 0.169 0.000 1.044 36 I HN 0.181 8.479 8.210 0.146 0.000 0.408 37 E N -0.882 119.488 120.200 0.284 0.000 2.058 37 E HA -0.438 4.354 4.350 0.737 0.000 0.194 37 E C 2.491 179.224 176.600 0.221 0.000 0.997 37 E CA 3.263 59.910 56.400 0.412 0.000 0.801 37 E CB -0.268 29.578 29.700 0.243 0.000 0.746 37 E HN -0.132 8.347 8.360 0.199 0.000 0.450 38 A N -0.314 122.554 122.820 0.081 0.000 1.902 38 A HA -0.233 4.017 4.320 -0.116 0.000 0.217 38 A C 2.313 179.831 177.584 -0.111 0.000 1.181 38 A CA 3.008 55.013 52.037 -0.052 0.000 0.623 38 A CB -0.552 18.430 19.000 -0.030 0.000 0.818 38 A HN -0.072 8.139 8.150 0.100 0.000 0.443 39 I N -0.427 120.156 120.570 0.022 0.000 2.179 39 I HA -0.457 3.616 4.170 -0.162 0.000 0.242 39 I C 1.413 177.556 176.117 0.042 0.000 1.088 39 I CA 3.345 64.656 61.300 0.019 0.000 1.357 39 I CB -0.193 37.944 38.000 0.228 0.000 1.051 39 I HN 0.378 8.535 8.210 0.099 0.113 0.409 40 F N -0.724 119.292 119.950 0.111 0.000 2.146 40 F HA -0.280 4.411 4.527 0.273 0.000 0.298 40 F C 1.117 176.975 175.800 0.096 0.000 1.096 40 F CA 3.452 61.553 58.000 0.167 0.000 1.275 40 F CB -1.000 38.108 39.000 0.179 0.000 1.008 40 F HN -0.382 8.168 8.300 0.417 0.000 0.480 41 T N 4.138 117.869 114.554 -1.371 0.000 2.720 41 T HA -0.426 3.089 4.350 -1.534 -0.086 0.268 41 T C 1.372 175.755 174.700 -0.528 0.000 1.037 41 T CA 4.871 66.257 62.100 -1.189 0.000 1.144 41 T CB -0.400 67.968 68.868 -0.834 0.000 0.864 41 T HN -0.083 7.529 8.240 -1.047 0.000 0.444 42 K N -0.055 120.077 120.400 -0.446 0.000 2.002 42 K HA -0.306 3.842 4.320 -0.286 0.000 0.209 42 K C 1.959 178.377 176.600 -0.303 0.000 1.048 42 K CA 2.918 58.967 56.287 -0.396 0.000 0.930 42 K CB 0.083 32.252 32.500 -0.552 0.000 0.714 42 K HN -0.300 7.673 8.250 -0.461 0.000 0.438 43 Y N -4.952 115.324 120.300 -0.040 0.000 2.314 43 Y HA -0.175 4.383 4.550 0.013 0.000 0.293 43 Y C 0.687 176.611 175.900 0.040 0.000 1.129 43 Y CA 1.226 59.342 58.100 0.026 0.000 1.201 43 Y CB -0.056 38.466 38.460 0.104 0.000 0.999 43 Y HN -0.730 7.224 8.280 -0.544 0.000 0.541 44 D N -1.003 119.473 120.400 0.127 0.000 2.443 44 D HA 0.200 4.938 4.640 0.164 0.000 0.221 44 D C -0.161 176.140 176.300 0.002 0.000 1.097 44 D CA -1.309 52.766 54.000 0.124 0.000 0.865 44 D CB -0.889 40.080 40.800 0.282 0.000 1.034 44 D HN 0.259 8.528 8.370 0.028 0.118 0.511 45 Q N 0.844 120.658 119.800 0.024 0.000 2.020 45 Q HA -0.263 4.043 4.340 -0.056 0.000 0.202 45 Q C 0.464 176.463 176.000 -0.002 0.000 0.982 45 Q CA 2.767 58.563 55.803 -0.012 0.000 0.838 45 Q CB 0.052 28.797 28.738 0.012 0.000 0.899 45 Q HN 0.193 8.500 8.270 0.062 0.000 0.423 46 D N -2.925 117.500 120.400 0.042 0.000 2.398 46 D HA 0.073 4.731 4.640 0.030 0.000 0.210 46 D C 0.164 176.522 176.300 0.097 0.000 1.094 46 D CA -0.219 53.812 54.000 0.051 0.000 0.839 46 D CB -0.053 40.775 40.800 0.046 0.000 0.963 46 D HN -0.266 8.141 8.370 0.061 0.000 0.506 47 G N -0.690 108.209 108.800 0.164 0.000 2.450 47 G HA2 -0.318 3.854 3.960 0.353 0.000 0.302 47 G HA3 -0.318 3.880 3.960 0.395 0.000 0.302 47 G C -0.639 174.385 174.900 0.206 0.000 0.957 47 G CA 0.907 46.179 45.100 0.288 0.000 1.005 47 G HN -0.068 8.307 8.290 0.141 0.000 0.514 48 D N -2.620 117.878 120.400 0.164 0.000 2.473 48 D HA -0.040 4.674 4.640 0.124 0.000 0.230 48 D C 0.200 176.588 176.300 0.147 0.000 1.097 48 D CA 0.561 54.640 54.000 0.131 0.000 0.861 48 D CB 0.414 41.260 40.800 0.077 0.000 1.114 48 D HN -0.063 8.382 8.370 0.151 0.016 0.500 49 Q N -1.247 118.639 119.800 0.143 0.000 2.552 49 Q HA 0.265 4.666 4.340 0.102 0.000 0.289 49 Q C -1.393 174.675 176.000 0.114 0.000 1.097 49 Q CA -1.144 54.726 55.803 0.111 0.000 0.812 49 Q CB 1.200 29.987 28.738 0.082 0.000 1.460 49 Q HN -0.540 7.820 8.270 0.150 0.000 0.452 50 E N -0.912 119.333 120.200 0.074 0.000 2.366 50 E HA 0.047 4.621 4.350 0.046 -0.197 0.266 50 E C 0.051 176.686 176.600 0.059 0.000 1.051 50 E CA -0.962 55.468 56.400 0.049 0.000 0.884 50 E CB 0.653 30.363 29.700 0.017 0.000 1.006 50 E HN 0.103 8.499 8.360 0.061 0.000 0.417 51 L N 4.496 125.747 121.223 0.048 0.000 2.260 51 L HA 0.151 4.549 4.340 0.097 0.000 0.289 51 L C 0.006 176.894 176.870 0.031 0.000 1.057 51 L CA -0.977 53.904 54.840 0.067 0.000 0.811 51 L CB -1.023 41.088 42.059 0.087 0.000 1.184 51 L HN -0.236 8.009 8.230 0.026 0.000 0.429 52 T N 4.005 118.597 114.554 0.064 0.000 2.729 52 T HA -0.003 4.355 4.350 0.014 0.000 0.298 52 T C 1.148 175.874 174.700 0.043 0.000 1.013 52 T CA -1.309 60.819 62.100 0.047 0.000 0.957 52 T CB 1.660 70.582 68.868 0.090 0.000 1.130 52 T HN 0.138 8.429 8.240 0.086 0.000 0.526 53 E N 0.705 120.888 120.200 -0.028 0.000 2.015 53 E HA -0.345 4.057 4.350 -0.023 -0.065 0.191 53 E C 2.351 178.894 176.600 -0.095 0.000 0.991 53 E CA 3.785 60.121 56.400 -0.106 0.000 0.802 53 E CB -0.008 29.526 29.700 -0.277 0.000 0.759 53 E HN 0.414 8.756 8.360 -0.031 0.000 0.447 54 H N -1.288 117.813 119.070 0.051 0.000 2.290 54 H HA -0.332 4.243 4.556 0.031 0.000 0.298 54 H C 2.361 177.716 175.328 0.045 0.000 1.087 54 H CA 4.426 60.497 56.048 0.039 0.000 1.291 54 H CB -0.456 29.324 29.762 0.030 0.000 1.369 54 H HN 0.163 8.252 8.280 -0.319 0.000 0.492 55 E N -0.636 119.674 120.200 0.185 0.000 2.031 55 E HA -0.354 4.067 4.350 0.120 0.000 0.193 55 E C 2.198 178.866 176.600 0.113 0.000 0.994 55 E CA 3.427 59.909 56.400 0.137 0.000 0.800 55 E CB -0.400 29.382 29.700 0.137 0.000 0.752 55 E HN 0.538 9.023 8.360 0.209 0.000 0.447 56 H N 0.316 119.401 119.070 0.026 0.000 2.293 56 H HA -0.410 4.129 4.556 -0.029 0.000 0.300 56 H C 2.341 177.634 175.328 -0.057 0.000 1.082 56 H CA 4.088 60.115 56.048 -0.035 0.000 1.308 56 H CB 0.366 30.086 29.762 -0.070 0.000 1.375 56 H HN -0.602 7.798 8.280 0.201 0.000 0.495 57 Q N -1.619 118.130 119.800 -0.084 0.000 2.084 57 Q HA -0.317 3.900 4.340 -0.205 0.000 0.202 57 Q C 2.342 178.285 176.000 -0.094 0.000 0.978 57 Q CA 3.288 59.021 55.803 -0.116 0.000 0.844 57 Q CB -0.489 28.228 28.738 -0.035 0.000 0.898 57 Q HN 0.626 8.805 8.270 0.049 0.120 0.426 58 Q N 0.417 120.203 119.800 -0.023 0.000 2.030 58 Q HA -0.357 3.990 4.340 0.011 0.000 0.204 58 Q C 2.308 178.306 176.000 -0.004 0.000 0.986 58 Q CA 3.199 59.006 55.803 0.008 0.000 0.843 58 Q CB 0.075 28.841 28.738 0.047 0.000 0.904 58 Q HN 0.019 8.295 8.270 0.011 0.000 0.420 59 M N -2.504 117.100 119.600 0.007 0.000 2.159 59 M HA -0.227 4.427 4.480 0.079 -0.126 0.263 59 M C 2.475 178.805 176.300 0.049 0.000 1.063 59 M CA 2.156 57.503 55.300 0.078 0.000 1.110 59 M CB -1.098 31.642 32.600 0.234 0.000 1.374 59 M HN -0.547 7.748 8.290 0.009 0.000 0.411 60 R N 0.706 121.117 120.500 -0.149 0.000 2.083 60 R HA -0.422 3.812 4.340 -0.177 0.000 0.237 60 R C 1.864 178.123 176.300 -0.069 0.000 1.137 60 R CA 3.980 59.956 56.100 -0.207 0.000 0.951 60 R CB -0.156 29.892 30.300 -0.419 0.000 0.851 60 R HN -0.083 8.025 8.270 -0.253 0.011 0.434 61 D N -1.549 118.816 120.400 -0.057 0.000 2.117 61 D HA -0.215 4.411 4.640 -0.022 0.000 0.197 61 D C 2.265 178.566 176.300 0.002 0.000 0.987 61 D CA 3.496 57.483 54.000 -0.022 0.000 0.829 61 D CB -0.654 40.137 40.800 -0.016 0.000 0.961 61 D HN -0.227 8.095 8.370 -0.079 0.000 0.460 62 D N 0.640 121.048 120.400 0.013 0.000 2.097 62 D HA -0.224 4.427 4.640 0.018 0.000 0.195 62 D C 2.670 178.990 176.300 0.033 0.000 0.989 62 D CA 3.131 57.146 54.000 0.024 0.000 0.827 62 D CB -0.225 40.593 40.800 0.029 0.000 0.966 62 D HN -0.380 7.929 8.370 0.008 0.066 0.456 63 L N -0.872 120.388 121.223 0.062 0.000 2.017 63 L HA -0.206 4.164 4.340 0.049 0.000 0.208 63 L C 2.438 179.339 176.870 0.051 0.000 1.073 63 L CA 2.772 57.658 54.840 0.076 0.000 0.745 63 L CB -0.838 41.331 42.059 0.184 0.000 0.894 63 L HN 0.594 8.753 8.230 0.079 0.118 0.432 64 E N -0.178 120.045 120.200 0.039 0.000 2.058 64 E HA -0.455 3.913 4.350 0.030 0.000 0.194 64 E C 2.413 179.022 176.600 0.015 0.000 0.997 64 E CA 3.640 60.054 56.400 0.023 0.000 0.801 64 E CB -0.166 29.539 29.700 0.008 0.000 0.746 64 E HN 0.288 8.668 8.360 0.034 0.000 0.450 65 K N -2.609 117.799 120.400 0.013 0.000 2.097 65 K HA -0.285 4.039 4.320 0.006 0.000 0.206 65 K C 2.779 179.384 176.600 0.008 0.000 1.049 65 K CA 2.920 59.212 56.287 0.009 0.000 0.933 65 K CB -0.387 32.119 32.500 0.010 0.000 0.717 65 K HN -0.210 8.048 8.250 0.013 0.000 0.442 66 E N -0.557 119.650 120.200 0.011 0.000 2.072 66 E HA -0.310 4.044 4.350 0.006 0.000 0.190 66 E C 2.689 179.289 176.600 0.000 0.000 0.982 66 E CA 3.130 59.534 56.400 0.007 0.000 0.803 66 E CB -0.189 29.516 29.700 0.008 0.000 0.755 66 E HN -0.233 8.031 8.360 0.016 0.105 0.453 67 R N -1.919 118.585 120.500 0.007 0.000 2.083 67 R HA -0.339 4.002 4.340 0.001 0.000 0.237 67 R C 2.668 178.964 176.300 -0.008 0.000 1.137 67 R CA 3.424 59.526 56.100 0.004 0.000 0.951 67 R CB -0.395 29.915 30.300 0.017 0.000 0.851 67 R HN 0.386 8.558 8.270 0.015 0.107 0.434 68 E N -0.594 119.601 120.200 -0.008 0.000 2.006 68 E HA -0.289 4.051 4.350 -0.017 0.000 0.192 68 E C 2.202 178.781 176.600 -0.036 0.000 0.993 68 E CA 3.137 59.527 56.400 -0.017 0.000 0.808 68 E CB -0.180 29.513 29.700 -0.011 0.000 0.764 68 E HN -0.463 7.896 8.360 -0.001 0.000 0.449 69 D N -0.599 119.780 120.400 -0.035 0.000 2.133 69 D HA -0.329 4.261 4.640 -0.082 0.000 0.195 69 D C 2.105 178.347 176.300 -0.096 0.000 0.997 69 D CA 3.212 57.175 54.000 -0.062 0.000 0.840 69 D CB -0.306 40.479 40.800 -0.024 0.000 0.947 69 D HN -0.538 7.821 8.370 -0.019 0.000 0.452 70 L N -2.992 118.198 121.223 -0.055 0.000 2.042 70 L HA -0.302 4.005 4.340 -0.055 0.000 0.210 70 L C 0.879 177.710 176.870 -0.065 0.000 1.076 70 L CA 2.695 57.504 54.840 -0.052 0.000 0.749 70 L CB 0.020 42.064 42.059 -0.025 0.000 0.893 70 L HN 0.091 8.182 8.230 -0.033 0.119 0.432 71 D N -1.840 118.528 120.400 -0.054 0.000 2.084 71 D HA -0.149 4.466 4.640 -0.042 0.000 0.199 71 D C 1.403 177.661 176.300 -0.070 0.000 0.981 71 D CA 2.671 56.641 54.000 -0.049 0.000 0.841 71 D CB 0.497 41.278 40.800 -0.032 0.000 0.997 71 D HN -0.584 7.675 8.370 -0.045 0.084 0.454 72 L N 1.854 123.030 121.223 -0.078 0.000 2.699 72 L HA -0.244 4.054 4.340 -0.069 0.000 0.283 72 L C -0.427 176.341 176.870 -0.170 0.000 1.166 72 L CA 0.031 54.815 54.840 -0.093 0.000 1.043 72 L CB -1.758 40.257 42.059 -0.074 0.000 1.369 72 L HN 0.015 8.110 8.230 -0.065 0.096 0.462 73 D N 2.673 122.985 120.400 -0.147 0.000 2.378 73 D HA -0.115 4.347 4.640 -0.297 0.000 0.238 73 D C 0.615 176.787 176.300 -0.212 0.000 1.180 73 D CA -0.113 53.770 54.000 -0.196 0.000 0.895 73 D CB 0.806 41.561 40.800 -0.074 0.000 1.192 73 D HN -0.523 7.790 8.370 -0.094 0.000 0.438 74 H N 0.104 119.174 119.070 -0.000 0.000 2.421 74 H HA -0.107 4.449 4.556 0.000 0.000 0.298 74 H C -0.246 175.082 175.328 -0.000 0.000 1.087 74 H CA 1.990 58.038 56.048 -0.000 0.000 1.330 74 H CB 0.647 30.408 29.762 -0.001 0.000 1.388 74 H HN 0.337 8.442 8.280 -0.293 0.000 0.526 75 S N -4.695 111.063 115.700 0.097 0.000 2.611 75 S HA 0.179 4.673 4.470 0.040 0.000 0.268 75 S C -1.558 173.060 174.600 0.031 0.000 1.156 75 S CA -0.966 57.266 58.200 0.055 0.000 0.817 75 S CB 2.321 65.557 63.200 0.060 0.000 1.122 75 S HN -0.549 7.797 8.310 0.091 0.019 0.466 76 S N 0.660 116.372 115.700 0.020 0.000 2.383 76 S HA -0.202 4.272 4.470 0.007 0.000 0.229 76 S C 0.097 174.706 174.600 0.015 0.000 1.030 76 S CA 2.099 60.306 58.200 0.012 0.000 1.002 76 S CB 0.402 63.607 63.200 0.009 0.000 0.829 76 S HN 0.086 8.408 8.310 0.020 0.000 0.467 77 L N 2.428 123.663 121.223 0.020 0.000 2.467 77 L HA 0.029 4.377 4.340 0.014 0.000 0.270 77 L C -1.632 175.253 176.870 0.025 0.000 1.205 77 L CA -1.348 53.503 54.840 0.019 0.000 0.828 77 L CB -0.883 41.187 42.059 0.019 0.000 1.101 77 L HN -0.619 7.609 8.230 0.022 0.016 0.479 78 P HA 0.000 4.432 4.420 0.021 0.000 0.216 78 P CA 0.000 63.114 63.100 0.023 0.000 0.800 78 P CB 0.000 31.709 31.700 0.016 0.000 0.726