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 2jr2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPIVSKYSNE RVEKIIQDLL DVLVKEEVTP DLALMCLGNA VTNIIAQVPE DATA SEQUENCE SKRVAVVDNF TKALKQSVLE HHHHHH 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 4.472 4.480 -0.013 0.000 0.000 1 M C 0.000 176.288 176.300 -0.020 0.000 0.000 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.000 1 M CB 0.000 32.591 32.600 -0.016 0.000 0.000 2 P HA 0.195 4.601 4.420 -0.023 0.000 0.237 2 P C -1.658 175.619 177.300 -0.038 0.000 1.723 2 P CA -0.049 63.036 63.100 -0.026 0.000 0.882 2 P CB -1.724 29.964 31.700 -0.021 0.000 1.810 3 I N 2.248 122.790 120.570 -0.046 0.000 2.406 3 I HA 0.106 4.227 4.170 -0.080 0.000 0.290 3 I C -0.185 175.886 176.117 -0.078 0.000 0.999 3 I CA -0.899 60.358 61.300 -0.073 0.000 1.124 3 I CB 1.113 39.064 38.000 -0.082 0.000 1.289 3 I HN -0.043 8.038 8.210 -0.038 0.106 0.441 4 V N 5.133 124.990 119.914 -0.095 0.000 3.379 4 V HA 0.090 4.171 4.120 -0.065 0.000 0.249 4 V C 0.360 176.373 176.094 -0.135 0.000 1.184 4 V CA 1.504 63.752 62.300 -0.086 0.000 1.106 4 V CB 0.794 32.581 31.823 -0.059 0.000 0.826 4 V HN 0.495 8.624 8.190 -0.101 0.000 0.465 5 S N -1.524 114.039 115.700 -0.228 0.000 3.050 5 S HA -0.013 4.195 4.470 -0.435 0.000 0.261 5 S C 0.536 174.657 174.600 -0.798 0.000 1.057 5 S CA 0.665 58.603 58.200 -0.437 0.000 1.012 5 S CB 1.340 64.384 63.200 -0.260 0.000 0.919 5 S HN -0.216 7.972 8.310 -0.203 0.000 0.429 6 K N -0.775 119.368 120.400 -0.428 0.000 9.188 6 K HA -0.397 3.816 4.320 -0.177 0.000 0.503 6 K C -1.433 175.031 176.600 -0.227 0.000 0.367 6 K CA 2.164 58.261 56.287 -0.316 0.000 1.958 6 K CB -1.381 30.938 32.500 -0.300 0.000 0.698 6 K HN 0.261 8.348 8.250 -0.271 0.000 1.029 7 Y N 0.083 120.385 120.300 0.003 0.000 2.309 7 Y HA 0.067 4.618 4.550 0.003 0.000 0.327 7 Y C -0.532 175.371 175.900 0.004 0.000 1.172 7 Y CA -1.938 56.164 58.100 0.003 0.000 1.280 7 Y CB 0.462 38.924 38.460 0.003 0.000 1.234 7 Y HN -0.362 6.978 8.280 -1.439 0.076 0.512 8 S N 0.711 116.519 115.700 0.180 0.000 2.565 8 S HA 0.013 4.533 4.470 0.083 0.000 0.274 8 S C 1.078 175.756 174.600 0.131 0.000 1.309 8 S CA -0.948 57.320 58.200 0.114 0.000 1.043 8 S CB 1.735 64.977 63.200 0.069 0.000 0.939 8 S HN 0.043 8.454 8.310 0.167 0.000 0.504 9 N N 5.403 124.164 118.700 0.101 0.000 2.149 9 N HA -0.394 4.407 4.740 0.102 0.000 0.188 9 N C 1.965 177.508 175.510 0.055 0.000 1.019 9 N CA 3.386 56.485 53.050 0.082 0.000 0.857 9 N CB -0.326 38.199 38.487 0.063 0.000 0.997 9 N HN 0.729 9.158 8.380 0.082 0.000 0.426 10 E N 0.185 120.415 120.200 0.049 0.000 2.070 10 E HA -0.366 4.004 4.350 0.032 0.000 0.197 10 E C 2.251 178.870 176.600 0.031 0.000 1.004 10 E CA 3.504 59.926 56.400 0.036 0.000 0.805 10 E CB -0.363 29.357 29.700 0.033 0.000 0.744 10 E HN 0.537 8.920 8.360 0.051 0.008 0.451 11 R N -1.783 118.740 120.500 0.039 0.000 2.075 11 R HA -0.238 4.113 4.340 0.019 0.000 0.232 11 R C 2.347 178.649 176.300 0.004 0.000 1.126 11 R CA 2.834 58.950 56.100 0.027 0.000 0.963 11 R CB -0.348 29.979 30.300 0.045 0.000 0.858 11 R HN -0.741 7.477 8.270 0.053 0.084 0.435 12 V N 0.093 120.012 119.914 0.008 0.000 2.252 12 V HA -0.643 3.426 4.120 -0.085 0.000 0.249 12 V C 1.875 177.955 176.094 -0.023 0.000 1.056 12 V CA 4.477 66.758 62.300 -0.033 0.000 1.022 12 V CB -0.320 31.497 31.823 -0.010 0.000 0.641 12 V HN 0.053 8.194 8.190 0.043 0.075 0.445 13 E N -1.322 118.878 120.200 -0.001 0.000 2.110 13 E HA -0.381 3.966 4.350 -0.005 0.000 0.193 13 E C 2.237 178.836 176.600 -0.002 0.000 0.988 13 E CA 3.328 59.729 56.400 0.001 0.000 0.804 13 E CB -0.463 29.245 29.700 0.015 0.000 0.745 13 E HN 0.135 8.503 8.360 0.013 0.000 0.458 14 K N 0.185 120.585 120.400 0.000 0.000 2.097 14 K HA -0.326 3.995 4.320 0.002 0.000 0.206 14 K C 2.300 178.894 176.600 -0.010 0.000 1.049 14 K CA 3.466 59.752 56.287 -0.001 0.000 0.933 14 K CB -0.181 32.321 32.500 0.004 0.000 0.717 14 K HN -0.351 7.824 8.250 0.005 0.078 0.442 15 I N -0.226 120.332 120.570 -0.020 0.000 2.202 15 I HA -0.503 3.652 4.170 -0.024 0.000 0.242 15 I C 1.897 177.998 176.117 -0.027 0.000 1.091 15 I CA 4.075 65.358 61.300 -0.029 0.000 1.368 15 I CB 0.011 37.980 38.000 -0.052 0.000 1.058 15 I HN 0.203 8.298 8.210 -0.021 0.103 0.410 16 I N -0.593 119.961 120.570 -0.027 0.000 2.208 16 I HA -0.630 3.526 4.170 -0.025 0.000 0.245 16 I C 1.980 178.087 176.117 -0.016 0.000 1.097 16 I CA 3.993 65.279 61.300 -0.023 0.000 1.363 16 I CB -0.605 37.381 38.000 -0.024 0.000 1.051 16 I HN -0.237 7.955 8.210 -0.029 0.000 0.413 17 Q N -0.119 119.674 119.800 -0.011 0.000 2.061 17 Q HA -0.416 3.921 4.340 -0.005 0.000 0.204 17 Q C 1.955 177.951 176.000 -0.007 0.000 0.984 17 Q CA 3.208 59.008 55.803 -0.006 0.000 0.846 17 Q CB -0.688 28.049 28.738 -0.001 0.000 0.902 17 Q HN 0.301 8.388 8.270 -0.011 0.177 0.421 18 D N -0.247 120.148 120.400 -0.009 0.000 2.144 18 D HA -0.208 4.572 4.640 -0.007 -0.144 0.199 18 D C 2.467 178.761 176.300 -0.010 0.000 0.984 18 D CA 3.379 57.373 54.000 -0.009 0.000 0.834 18 D CB -0.008 40.785 40.800 -0.010 0.000 0.955 18 D HN -0.300 7.991 8.370 -0.010 0.073 0.465 19 L N -0.819 120.396 121.223 -0.013 0.000 2.042 19 L HA -0.402 3.930 4.340 -0.013 0.000 0.210 19 L C 2.150 179.014 176.870 -0.010 0.000 1.076 19 L CA 3.224 58.056 54.840 -0.013 0.000 0.749 19 L CB -0.194 41.856 42.059 -0.015 0.000 0.893 19 L HN 0.043 8.264 8.230 -0.016 0.000 0.432 20 L N -1.436 119.781 121.223 -0.011 0.000 2.046 20 L HA -0.515 3.819 4.340 -0.010 0.000 0.208 20 L C 2.090 178.956 176.870 -0.007 0.000 1.077 20 L CA 3.314 58.149 54.840 -0.009 0.000 0.747 20 L CB -0.874 41.180 42.059 -0.009 0.000 0.896 20 L HN 0.066 8.209 8.230 -0.012 0.080 0.432 21 D N -0.236 120.160 120.400 -0.006 0.000 2.123 21 D HA -0.317 4.321 4.640 -0.003 0.000 0.196 21 D C 2.804 179.102 176.300 -0.005 0.000 0.992 21 D CA 4.165 58.162 54.000 -0.004 0.000 0.833 21 D CB -0.143 40.655 40.800 -0.004 0.000 0.954 21 D HN -0.019 8.277 8.370 -0.006 0.070 0.455 22 V N 0.354 120.265 119.914 -0.006 0.000 2.255 22 V HA -0.550 3.566 4.120 -0.005 0.000 0.247 22 V C 1.893 177.984 176.094 -0.005 0.000 1.051 22 V CA 4.336 66.632 62.300 -0.006 0.000 1.018 22 V CB -0.027 31.792 31.823 -0.008 0.000 0.641 22 V HN -0.088 8.019 8.190 -0.007 0.080 0.445 23 L N -2.172 119.047 121.223 -0.006 0.000 2.083 23 L HA -0.400 3.937 4.340 -0.005 0.000 0.209 23 L C 2.220 179.088 176.870 -0.004 0.000 1.083 23 L CA 3.128 57.965 54.840 -0.005 0.000 0.752 23 L CB -0.524 41.532 42.059 -0.006 0.000 0.899 23 L HN -0.551 7.675 8.230 -0.006 0.000 0.433 24 V N -1.591 118.321 119.914 -0.004 0.000 2.358 24 V HA -0.522 3.597 4.120 -0.002 0.000 0.246 24 V C 2.402 178.495 176.094 -0.002 0.000 1.047 24 V CA 4.202 66.501 62.300 -0.003 0.000 1.035 24 V CB -0.307 31.515 31.823 -0.002 0.000 0.658 24 V HN 0.384 8.560 8.190 -0.004 0.012 0.452 25 K N -0.380 120.018 120.400 -0.003 0.000 2.365 25 K HA -0.224 4.095 4.320 -0.002 0.000 0.199 25 K C 1.085 177.684 176.600 -0.002 0.000 1.045 25 K CA 2.751 59.037 56.287 -0.002 0.000 0.962 25 K CB -0.407 32.091 32.500 -0.003 0.000 0.759 25 K HN -0.095 8.153 8.250 -0.003 0.000 0.469 26 E N -2.617 117.582 120.200 -0.003 0.000 2.442 26 E HA 0.067 4.415 4.350 -0.002 0.000 0.195 26 E C -1.384 175.215 176.600 -0.002 0.000 1.030 26 E CA -0.460 55.938 56.400 -0.002 0.000 0.869 26 E CB -0.229 29.469 29.700 -0.003 0.000 0.857 26 E HN -0.634 7.586 8.360 -0.003 0.139 0.505 27 E N -2.730 117.469 120.200 -0.002 0.000 2.222 27 E HA -0.441 3.909 4.350 -0.001 0.000 0.189 27 E C -0.777 175.822 176.600 -0.001 0.000 1.415 27 E CA 0.604 57.004 56.400 -0.001 0.000 0.689 27 E CB -2.337 27.363 29.700 -0.001 0.000 1.107 27 E HN -0.284 7.866 8.360 -0.002 0.209 0.350 28 V N -3.596 116.316 119.914 -0.002 0.000 2.834 28 V HA 0.102 4.221 4.120 -0.002 0.000 0.301 28 V C 0.117 176.210 176.094 -0.002 0.000 1.066 28 V CA -0.402 61.896 62.300 -0.002 0.000 1.052 28 V CB 0.935 32.756 31.823 -0.003 0.000 1.021 28 V HN -0.486 7.703 8.190 -0.002 0.000 0.480 29 T N -2.147 112.406 114.554 -0.001 0.000 2.912 29 T HA 0.387 4.736 4.350 -0.001 0.000 0.280 29 T C -0.298 174.400 174.700 -0.002 0.000 0.989 29 T CA -3.581 58.519 62.100 -0.001 0.000 0.995 29 T CB -0.088 68.780 68.868 -0.000 0.000 1.077 29 T HN -0.238 8.001 8.240 -0.001 0.000 0.531 30 P HA -0.193 4.224 4.420 -0.005 0.000 0.216 30 P C 1.454 178.752 177.300 -0.002 0.000 1.153 30 P CA 2.817 65.915 63.100 -0.004 0.000 0.858 30 P CB -0.063 31.634 31.700 -0.004 0.000 0.789 31 D N -1.585 118.814 120.400 -0.001 0.000 2.092 31 D HA -0.265 4.376 4.640 0.001 0.000 0.193 31 D C 2.279 178.579 176.300 0.001 0.000 0.994 31 D CA 3.725 57.725 54.000 0.000 0.000 0.828 31 D CB -0.632 40.168 40.800 0.001 0.000 0.963 31 D HN 0.251 8.621 8.370 -0.001 0.000 0.450 32 L N -0.365 120.858 121.223 0.000 0.000 2.056 32 L HA -0.276 4.064 4.340 0.001 0.000 0.207 32 L C 1.104 177.974 176.870 0.001 0.000 1.078 32 L CA 2.812 57.652 54.840 0.000 0.000 0.749 32 L CB -0.459 41.600 42.059 -0.001 0.000 0.901 32 L HN -0.779 7.451 8.230 -0.000 0.000 0.433 33 A N -0.554 122.266 122.820 -0.000 0.000 1.858 33 A HA -0.334 3.986 4.320 -0.000 0.000 0.216 33 A C 2.088 179.674 177.584 0.004 0.000 1.190 33 A CA 3.327 55.364 52.037 0.000 0.000 0.617 33 A CB -0.824 18.174 19.000 -0.003 0.000 0.827 33 A HN 0.596 8.636 8.150 -0.001 0.110 0.443 34 L N -2.344 118.881 121.223 0.004 0.000 2.083 34 L HA -0.423 3.926 4.340 0.015 0.000 0.209 34 L C 2.300 179.178 176.870 0.014 0.000 1.083 34 L CA 2.929 57.775 54.840 0.010 0.000 0.752 34 L CB -0.266 41.797 42.059 0.006 0.000 0.899 34 L HN -0.227 8.004 8.230 0.001 0.000 0.433 35 M N 0.228 119.833 119.600 0.008 0.000 2.117 35 M HA -0.408 4.077 4.480 0.009 0.000 0.262 35 M C 2.049 178.352 176.300 0.006 0.000 1.065 35 M CA 3.750 59.054 55.300 0.007 0.000 1.114 35 M CB 0.080 32.682 32.600 0.004 0.000 1.361 35 M HN -0.335 7.959 8.290 0.005 0.000 0.408 36 C N -1.043 118.260 119.300 0.004 0.000 2.476 36 C HA -0.328 4.132 4.460 -0.001 0.000 0.278 36 C C 2.271 177.263 174.990 0.003 0.000 1.274 36 C CA 5.202 64.221 59.018 0.001 0.000 1.713 36 C CB -0.423 27.317 27.740 -0.001 0.000 2.039 36 C HN 0.192 8.425 8.230 0.004 0.000 0.484 37 L N -0.793 120.436 121.223 0.010 0.000 2.083 37 L HA -0.426 3.921 4.340 0.011 0.000 0.209 37 L C 2.146 179.032 176.870 0.025 0.000 1.083 37 L CA 3.143 57.995 54.840 0.020 0.000 0.752 37 L CB -0.684 41.396 42.059 0.035 0.000 0.899 37 L HN 0.515 8.751 8.230 0.011 0.000 0.433 38 G N -1.913 106.905 108.800 0.030 0.000 2.446 38 G HA2 -0.455 3.539 3.960 0.058 0.000 0.217 38 G HA3 -0.455 3.523 3.960 0.030 0.000 0.217 38 G C 1.156 176.057 174.900 0.001 0.000 1.168 38 G CA 2.316 47.434 45.100 0.031 0.000 0.771 38 G HN 0.488 8.680 8.290 0.026 0.114 0.551 39 N N 2.196 120.893 118.700 -0.005 0.000 2.188 39 N HA -0.284 4.446 4.740 -0.018 0.000 0.184 39 N C 1.904 177.396 175.510 -0.029 0.000 1.018 39 N CA 3.321 56.361 53.050 -0.016 0.000 0.858 39 N CB 0.039 38.519 38.487 -0.012 0.000 0.989 39 N HN -0.695 7.685 8.380 0.001 0.000 0.426 40 A N 1.062 123.865 122.820 -0.028 0.000 1.877 40 A HA -0.226 4.071 4.320 -0.038 0.000 0.216 40 A C 2.153 179.694 177.584 -0.072 0.000 1.186 40 A CA 3.131 55.144 52.037 -0.040 0.000 0.620 40 A CB -0.581 18.402 19.000 -0.029 0.000 0.822 40 A HN -0.219 7.846 8.150 -0.016 0.076 0.443 41 V N -1.793 118.067 119.914 -0.089 0.000 2.343 41 V HA -0.616 3.368 4.120 -0.227 0.000 0.247 41 V C 2.060 178.042 176.094 -0.187 0.000 1.051 41 V CA 4.495 66.679 62.300 -0.193 0.000 1.036 41 V CB -0.201 31.469 31.823 -0.255 0.000 0.654 41 V HN 0.543 8.596 8.190 -0.051 0.106 0.451 42 T N 1.384 115.871 114.554 -0.113 0.000 2.720 42 T HA -0.477 3.813 4.350 -0.100 0.000 0.268 42 T C 1.887 176.539 174.700 -0.080 0.000 1.037 42 T CA 5.357 67.405 62.100 -0.087 0.000 1.144 42 T CB -0.537 68.303 68.868 -0.047 0.000 0.864 42 T HN 0.167 8.359 8.240 -0.080 0.000 0.444 43 N N 0.466 119.124 118.700 -0.070 0.000 2.244 43 N HA -0.179 4.532 4.740 -0.048 0.000 0.183 43 N C 1.493 176.961 175.510 -0.070 0.000 1.016 43 N CA 2.594 55.609 53.050 -0.058 0.000 0.866 43 N CB -0.182 38.277 38.487 -0.046 0.000 0.980 43 N HN -0.543 7.708 8.380 -0.067 0.089 0.430 44 I N -1.349 119.163 120.570 -0.096 0.000 2.252 44 I HA -0.334 3.788 4.170 -0.081 0.000 0.245 44 I C 2.350 178.401 176.117 -0.109 0.000 1.102 44 I CA 2.365 63.601 61.300 -0.106 0.000 1.385 44 I CB -0.397 37.518 38.000 -0.143 0.000 1.064 44 I HN -0.512 7.522 8.210 -0.109 0.110 0.414 45 I N -0.317 120.172 120.570 -0.135 0.000 2.614 45 I HA -0.378 3.724 4.170 -0.112 0.000 0.258 45 I C 1.900 177.975 176.117 -0.071 0.000 1.189 45 I CA 3.456 64.686 61.300 -0.115 0.000 1.462 45 I CB -1.001 36.916 38.000 -0.138 0.000 1.092 45 I HN 0.357 8.471 8.210 -0.161 0.000 0.442 46 A N -1.314 121.468 122.820 -0.063 0.000 2.168 46 A HA -0.164 4.133 4.320 -0.038 0.000 0.215 46 A C 1.066 178.628 177.584 -0.036 0.000 1.152 46 A CA 1.877 53.889 52.037 -0.043 0.000 0.716 46 A CB -0.753 18.224 19.000 -0.039 0.000 0.794 46 A HN -0.115 7.839 8.150 -0.073 0.152 0.465 47 Q N -2.102 117.673 119.800 -0.041 0.000 2.392 47 Q HA -0.060 4.264 4.340 -0.026 0.000 0.203 47 Q C -0.475 175.508 176.000 -0.027 0.000 0.917 47 Q CA 0.034 55.818 55.803 -0.032 0.000 0.939 47 Q CB 0.840 29.558 28.738 -0.034 0.000 1.063 47 Q HN -0.345 7.700 8.270 -0.053 0.193 0.516 48 V N 2.692 122.587 119.914 -0.032 0.000 2.407 48 V HA 0.199 4.308 4.120 -0.019 0.000 0.278 48 V C -2.195 173.888 176.094 -0.018 0.000 1.037 48 V CA -3.007 59.278 62.300 -0.025 0.000 0.900 48 V CB 0.205 32.009 31.823 -0.032 0.000 0.983 48 V HN -0.712 7.256 8.190 -0.040 0.197 0.459 49 P HA -0.025 4.389 4.420 -0.009 0.000 0.264 49 P C 0.640 177.935 177.300 -0.008 0.000 1.183 49 P CA 0.249 63.344 63.100 -0.008 0.000 0.763 49 P CB 0.730 32.427 31.700 -0.005 0.000 0.807 50 E N 3.926 124.122 120.200 -0.007 0.000 2.273 50 E HA -0.505 3.840 4.350 -0.007 0.000 0.198 50 E C 1.811 178.409 176.600 -0.003 0.000 1.002 50 E CA 3.860 60.256 56.400 -0.006 0.000 0.828 50 E CB -0.460 29.237 29.700 -0.005 0.000 0.747 50 E HN 0.506 8.862 8.360 -0.008 0.000 0.491 51 S N -2.135 113.564 115.700 -0.002 0.000 2.474 51 S HA -0.162 4.309 4.470 0.001 0.000 0.235 51 S C 0.276 174.877 174.600 0.002 0.000 0.997 51 S CA 1.903 60.104 58.200 0.000 0.000 0.949 51 S CB -0.208 62.992 63.200 0.000 0.000 0.766 51 S HN -0.127 8.137 8.310 -0.003 0.045 0.517 52 K N -3.964 116.436 120.400 0.001 0.000 2.562 52 K HA 0.316 4.640 4.320 0.006 0.000 0.201 52 K C 0.686 177.287 176.600 0.002 0.000 1.131 52 K CA -0.216 56.073 56.287 0.004 0.000 1.059 52 K CB 0.998 33.501 32.500 0.005 0.000 0.913 52 K HN 0.061 8.146 8.250 -0.001 0.164 0.563 53 R N 1.531 122.029 120.500 -0.003 0.000 2.090 53 R HA -0.210 4.121 4.340 -0.015 0.000 0.228 53 R C 1.076 177.374 176.300 -0.003 0.000 1.110 53 R CA 3.913 60.008 56.100 -0.009 0.000 0.973 53 R CB 0.048 30.340 30.300 -0.013 0.000 0.869 53 R HN -0.380 7.760 8.270 -0.003 0.129 0.440 54 V N -1.014 118.903 119.914 0.004 0.000 2.719 54 V HA -0.342 3.785 4.120 0.011 0.000 0.252 54 V C 1.208 177.314 176.094 0.019 0.000 1.065 54 V CA 3.455 65.762 62.300 0.011 0.000 1.086 54 V CB -0.614 31.215 31.823 0.010 0.000 0.700 54 V HN -0.095 8.096 8.190 0.003 0.000 0.467 55 A N -0.348 122.482 122.820 0.017 0.000 1.872 55 A HA -0.191 4.144 4.320 0.025 0.000 0.214 55 A C 1.808 179.413 177.584 0.035 0.000 1.187 55 A CA 3.031 55.082 52.037 0.024 0.000 0.614 55 A CB -0.726 18.285 19.000 0.019 0.000 0.826 55 A HN -0.272 7.768 8.150 0.012 0.118 0.442 56 V N -4.612 115.319 119.914 0.029 0.000 2.427 56 V HA -0.379 3.773 4.120 0.054 0.000 0.248 56 V C 1.653 177.788 176.094 0.069 0.000 1.051 56 V CA 3.527 65.850 62.300 0.039 0.000 1.048 56 V CB -0.187 31.641 31.823 0.008 0.000 0.666 56 V HN -0.250 7.950 8.190 0.017 0.000 0.456 57 V N 0.565 120.507 119.914 0.047 0.000 2.548 57 V HA -0.402 3.769 4.120 0.086 0.000 0.249 57 V C 1.088 177.267 176.094 0.142 0.000 1.055 57 V CA 3.535 65.884 62.300 0.081 0.000 1.065 57 V CB -0.046 31.795 31.823 0.031 0.000 0.681 57 V HN -0.447 7.757 8.190 0.023 0.000 0.462 58 D N 0.552 121.005 120.400 0.089 0.000 2.123 58 D HA -0.162 4.520 4.640 0.071 0.000 0.200 58 D C 2.109 178.454 176.300 0.076 0.000 0.976 58 D CA 3.408 57.451 54.000 0.072 0.000 0.831 58 D CB 0.305 41.132 40.800 0.044 0.000 0.974 58 D HN -0.403 7.988 8.370 0.065 0.017 0.469 59 N N -0.102 118.648 118.700 0.085 0.000 2.188 59 N HA -0.258 4.509 4.740 0.044 0.000 0.184 59 N C 2.159 177.728 175.510 0.098 0.000 1.018 59 N CA 3.429 56.524 53.050 0.074 0.000 0.858 59 N CB 0.256 38.785 38.487 0.070 0.000 0.989 59 N HN -0.388 8.041 8.380 0.082 0.000 0.426 60 F N 1.831 121.778 119.950 -0.006 0.000 2.046 60 F HA -0.319 4.200 4.527 -0.013 0.000 0.297 60 F C 1.203 176.994 175.800 -0.014 0.000 1.123 60 F CA 4.047 62.039 58.000 -0.012 0.000 1.199 60 F CB 0.078 39.070 39.000 -0.013 0.000 0.972 60 F HN 0.323 8.785 8.300 0.269 0.000 0.474 61 T N -1.529 113.055 114.554 0.049 0.000 2.788 61 T HA -0.489 3.748 4.350 -0.187 0.000 0.268 61 T C 2.153 176.796 174.700 -0.096 0.000 1.044 61 T CA 4.167 66.231 62.100 -0.060 0.000 1.139 61 T CB -0.577 68.326 68.868 0.057 0.000 0.867 61 T HN 0.032 8.413 8.240 0.235 0.000 0.454 62 K N 2.025 122.399 120.400 -0.045 0.000 2.032 62 K HA -0.363 3.935 4.320 -0.037 0.000 0.209 62 K C 1.894 178.446 176.600 -0.079 0.000 1.048 62 K CA 3.183 59.444 56.287 -0.043 0.000 0.927 62 K CB -0.079 32.414 32.500 -0.012 0.000 0.712 62 K HN 0.127 8.266 8.250 0.000 0.111 0.441 63 A N -1.088 121.669 122.820 -0.106 0.000 1.972 63 A HA -0.211 4.060 4.320 -0.081 0.000 0.219 63 A C 2.357 179.829 177.584 -0.186 0.000 1.169 63 A CA 2.836 54.798 52.037 -0.125 0.000 0.635 63 A CB -0.900 18.032 19.000 -0.114 0.000 0.810 63 A HN 0.059 8.046 8.150 -0.091 0.109 0.446 64 L N -1.591 119.460 121.223 -0.287 0.000 1.970 64 L HA -0.537 3.619 4.340 -0.307 0.000 0.212 64 L C 2.252 179.018 176.870 -0.173 0.000 1.071 64 L CA 3.364 58.027 54.840 -0.294 0.000 0.751 64 L CB -0.311 41.520 42.059 -0.380 0.000 0.889 64 L HN 0.123 8.058 8.230 -0.342 0.090 0.432 65 K N -2.317 118.004 120.400 -0.130 0.000 2.147 65 K HA -0.397 3.873 4.320 -0.083 0.000 0.205 65 K C 2.831 179.392 176.600 -0.065 0.000 1.049 65 K CA 3.319 59.556 56.287 -0.083 0.000 0.936 65 K CB -0.402 32.064 32.500 -0.057 0.000 0.722 65 K HN -0.531 7.636 8.250 -0.137 0.000 0.446 66 Q N -0.165 119.595 119.800 -0.066 0.000 2.020 66 Q HA -0.332 3.993 4.340 -0.025 0.000 0.202 66 Q C 2.587 178.559 176.000 -0.048 0.000 0.982 66 Q CA 3.237 59.014 55.803 -0.044 0.000 0.838 66 Q CB -0.037 28.677 28.738 -0.039 0.000 0.899 66 Q HN -0.166 8.045 8.270 -0.080 0.011 0.423 67 S N 0.254 115.907 115.700 -0.079 0.000 2.382 67 S HA -0.280 4.157 4.470 -0.055 0.000 0.228 67 S C 2.064 176.618 174.600 -0.075 0.000 1.027 67 S CA 4.071 62.221 58.200 -0.082 0.000 0.991 67 S CB -0.228 62.893 63.200 -0.131 0.000 0.823 67 S HN -0.029 8.220 8.310 -0.101 0.000 0.469 68 V N 0.849 120.705 119.914 -0.098 0.000 2.343 68 V HA -0.348 3.700 4.120 -0.120 0.000 0.247 68 V C 0.977 176.986 176.094 -0.142 0.000 1.051 68 V CA 3.433 65.666 62.300 -0.113 0.000 1.036 68 V CB -0.358 31.405 31.823 -0.100 0.000 0.654 68 V HN -0.104 8.024 8.190 -0.104 0.000 0.451 69 L N -3.850 117.326 121.223 -0.077 0.000 2.209 69 L HA -0.122 4.193 4.340 -0.041 0.000 0.207 69 L C 1.918 178.801 176.870 0.021 0.000 1.094 69 L CA 2.290 57.118 54.840 -0.020 0.000 0.790 69 L CB 0.322 42.402 42.059 0.035 0.000 0.932 69 L HN -0.685 7.511 8.230 -0.056 0.000 0.447 70 E N -0.172 120.028 120.200 0.001 0.000 2.072 70 E HA -0.288 4.089 4.350 0.044 0.000 0.190 70 E C 1.576 178.160 176.600 -0.027 0.000 0.982 70 E CA 2.574 58.988 56.400 0.024 0.000 0.803 70 E CB 0.393 30.121 29.700 0.047 0.000 0.755 70 E HN -0.101 8.168 8.360 -0.016 0.081 0.453 71 H N 0.521 119.498 119.070 -0.155 0.000 2.855 71 H HA 0.128 4.607 4.556 -0.129 0.000 0.238 71 H C -0.476 174.716 175.328 -0.226 0.000 1.847 71 H CA -0.052 55.899 56.048 -0.163 0.000 1.368 71 H CB -1.695 27.985 29.762 -0.136 0.000 1.758 71 H HN -0.232 7.954 8.280 0.008 0.098 0.546 72 H N 3.910 122.832 119.070 -0.245 0.000 2.337 72 H HA 0.024 4.544 4.556 -0.059 0.000 0.311 72 H C 0.767 175.989 175.328 -0.177 0.000 1.054 72 H CA 1.781 57.733 56.048 -0.160 0.000 1.385 72 H CB 1.637 31.330 29.762 -0.115 0.000 1.437 72 H HN -0.407 7.681 8.280 -0.219 0.062 0.553 73 H N -1.857 117.221 119.070 0.013 0.000 2.500 73 H HA 0.155 4.693 4.556 -0.030 0.000 0.351 73 H C 0.026 175.244 175.328 -0.182 0.000 1.281 73 H CA -1.509 54.511 56.048 -0.047 0.000 1.368 73 H CB 1.199 30.965 29.762 0.007 0.000 1.616 73 H HN -0.052 7.940 8.280 -0.481 0.000 0.591 74 H N -0.774 118.321 119.070 0.043 0.000 2.280 74 H HA -0.341 4.098 4.556 -0.194 0.000 0.294 74 H C 0.412 175.857 175.328 0.196 0.000 1.064 74 H CA 3.479 59.527 56.048 0.000 0.000 1.208 74 H CB 0.721 30.535 29.762 0.087 0.000 1.365 74 H HN 0.267 8.728 8.280 0.301 0.000 0.511 75 H N -5.930 113.231 119.070 0.152 0.000 1.795 75 H HA 0.063 4.800 4.556 0.300 0.000 0.115 75 H C -1.853 173.593 175.328 0.197 0.000 1.096 75 H CA 0.054 56.183 56.048 0.135 0.000 0.414 75 H CB 0.827 30.520 29.762 -0.114 0.000 0.314 75 H HN -0.184 8.350 8.280 0.423 0.000 0.207 76 H N 0.000 119.164 119.070 0.157 0.000 2.539 76 H HA 0.000 4.569 4.556 0.021 0.000 0.296 76 H CA 0.000 56.115 56.048 0.112 0.000 1.023 76 H CB 0.000 29.802 29.762 0.066 0.000 1.292 76 H HN 0.000 8.449 8.280 0.281 0.000 0.496