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 1p94_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLEKAHTSV KKMTFGENRD LERVVTAPVS SGKIKRVNVN FDEEKHTRFK DATA SEQUENCE AACARKGTSI TDVVNQLVDN WLKENE 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 4.468 4.480 -0.020 0.000 0.000 1 M C 0.000 176.271 176.300 -0.048 0.000 0.000 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.002 0.000 0.000 2 S N 2.984 118.666 115.700 -0.031 0.000 2.400 2 S HA -0.321 4.123 4.470 -0.042 0.000 0.234 2 S C 1.496 176.068 174.600 -0.047 0.000 1.049 2 S CA 3.724 61.903 58.200 -0.035 0.000 1.039 2 S CB -0.246 62.944 63.200 -0.015 0.000 0.856 2 S HN 0.440 8.739 8.310 -0.019 0.000 0.465 3 L N -1.591 119.619 121.223 -0.023 0.000 1.994 3 L HA -0.250 4.114 4.340 0.041 0.000 0.208 3 L C 1.667 178.440 176.870 -0.161 0.000 1.071 3 L CA 3.208 58.059 54.840 0.018 0.000 0.745 3 L CB -1.416 40.703 42.059 0.101 0.000 0.892 3 L HN -0.584 7.623 8.230 -0.007 0.019 0.431 4 E N 0.143 120.167 120.200 -0.294 0.000 2.097 4 E HA -0.397 2.686 4.350 -2.111 0.000 0.196 4 E C 2.228 178.442 176.600 -0.644 0.000 1.000 4 E CA 2.537 58.456 56.400 -0.802 0.000 0.804 4 E CB -0.953 28.574 29.700 -0.288 0.000 0.740 4 E HN -0.414 7.807 8.360 -0.111 0.073 0.454 5 K N -2.329 117.899 120.400 -0.286 0.000 2.063 5 K HA -0.318 3.911 4.320 -0.152 0.000 0.208 5 K C 2.668 179.178 176.600 -0.149 0.000 1.048 5 K CA 2.387 58.572 56.287 -0.169 0.000 0.928 5 K CB -0.753 31.693 32.500 -0.091 0.000 0.713 5 K HN 0.114 8.058 8.250 -0.207 0.182 0.442 6 A N -0.540 122.202 122.820 -0.130 0.000 1.873 6 A HA -0.204 4.104 4.320 -0.020 0.000 0.218 6 A C 1.349 178.933 177.584 -0.000 0.000 1.193 6 A CA 2.657 54.674 52.037 -0.034 0.000 0.629 6 A CB -0.194 18.826 19.000 0.034 0.000 0.826 6 A HN 0.135 7.996 8.150 -0.140 0.205 0.447 7 H N -5.866 113.202 119.070 -0.003 0.000 2.579 7 H HA 0.341 4.892 4.556 -0.008 0.000 0.289 7 H C 0.429 175.758 175.328 0.002 0.000 1.270 7 H CA -2.643 53.402 56.048 -0.004 0.000 1.060 7 H CB -1.892 27.867 29.762 -0.006 0.000 1.554 7 H HN -0.356 7.626 8.280 -0.373 0.074 0.515 8 T N 1.284 115.777 114.554 -0.102 0.000 2.849 8 T HA -0.338 4.299 4.350 -0.135 -0.368 0.270 8 T C 0.708 175.415 174.700 0.011 0.000 1.066 8 T CA 3.067 65.121 62.100 -0.077 0.000 1.130 8 T CB -0.282 68.553 68.868 -0.055 0.000 0.864 8 T HN -0.162 7.869 8.240 -0.087 0.156 0.481 9 S N -0.300 115.428 115.700 0.045 0.000 2.840 9 S HA -0.106 4.407 4.470 0.071 0.000 0.235 9 S C 0.819 175.478 174.600 0.098 0.000 0.968 9 S CA 0.084 58.326 58.200 0.069 0.000 1.026 9 S CB -0.688 62.542 63.200 0.051 0.000 0.788 9 S HN -0.231 8.062 8.310 0.041 0.041 0.487 10 V N 3.006 123.002 119.914 0.137 0.000 2.220 10 V HA -0.518 3.719 4.120 0.219 0.015 0.250 10 V C 0.975 177.133 176.094 0.106 0.000 1.053 10 V CA 3.995 66.405 62.300 0.184 0.000 1.019 10 V CB 0.216 32.182 31.823 0.238 0.000 0.646 10 V HN -0.181 7.853 8.190 0.115 0.225 0.455 11 K N -1.518 118.938 120.400 0.095 0.000 2.089 11 K HA -0.217 4.145 4.320 0.071 0.000 0.210 11 K C 0.175 176.842 176.600 0.111 0.000 1.048 11 K CA 2.064 58.402 56.287 0.085 0.000 0.926 11 K CB -0.305 32.239 32.500 0.073 0.000 0.714 11 K HN 0.463 8.768 8.250 0.093 0.000 0.448 12 K N -7.910 112.572 120.400 0.137 0.000 2.190 12 K HA -0.071 4.392 4.320 0.109 -0.078 0.111 12 K C -0.577 176.201 176.600 0.296 0.000 1.389 12 K CA 0.016 56.429 56.287 0.210 0.000 0.555 12 K CB -1.601 31.119 32.500 0.368 0.000 3.140 12 K HN -0.087 8.159 8.250 0.119 0.075 0.698 13 M N -3.768 115.938 119.600 0.178 0.000 2.763 13 M HA -0.428 4.112 4.480 0.099 0.000 0.178 13 M C -1.077 175.321 176.300 0.163 0.000 0.620 13 M CA 2.277 57.666 55.300 0.149 0.000 0.594 13 M CB -2.353 30.327 32.600 0.134 0.000 2.167 13 M HN 0.209 8.578 8.290 0.133 0.000 0.512 14 T N -7.449 107.206 114.554 0.168 0.000 3.978 14 T HA -0.530 3.786 4.350 -0.057 0.000 0.339 14 T C 0.636 175.270 174.700 -0.110 0.000 0.764 14 T CA 1.185 63.285 62.100 0.001 0.000 1.874 14 T CB -1.020 67.831 68.868 -0.028 0.000 1.901 14 T HN -0.477 7.807 8.240 0.205 0.080 0.814 15 F N -1.111 118.844 119.950 0.008 0.000 2.101 15 F HA -0.350 4.181 4.527 0.007 0.000 0.298 15 F C 0.992 176.795 175.800 0.006 0.000 1.076 15 F CA 1.918 59.922 58.000 0.007 0.000 1.248 15 F CB -0.713 38.292 39.000 0.008 0.000 0.999 15 F HN -0.196 8.305 8.300 0.592 0.154 0.488 16 G N -5.617 102.385 108.800 -1.329 0.000 4.806 16 G HA2 -0.148 3.519 3.960 -0.489 0.000 0.222 16 G HA3 -0.148 3.476 3.960 -0.561 0.000 0.222 16 G C -0.750 173.466 174.900 -1.139 0.000 0.789 16 G CA -0.101 44.462 45.100 -0.894 0.000 1.154 16 G HN -0.488 6.298 8.290 -2.476 0.019 0.693 17 E N 1.446 120.764 120.200 -1.470 0.000 2.038 17 E HA -0.340 3.727 4.350 -0.472 0.000 0.195 17 E C 1.779 178.208 176.600 -0.285 0.000 1.000 17 E CA 2.595 58.609 56.400 -0.644 0.000 0.803 17 E CB -0.373 29.209 29.700 -0.195 0.000 0.750 17 E HN 0.244 7.647 8.360 -1.595 0.000 0.448 18 N N -3.913 114.639 118.700 -0.248 0.000 2.453 18 N HA -0.230 4.454 4.740 -0.094 0.000 0.183 18 N C 0.876 176.306 175.510 -0.133 0.000 1.041 18 N CA 2.055 55.022 53.050 -0.139 0.000 0.900 18 N CB -0.385 38.036 38.487 -0.109 0.000 0.961 18 N HN 0.409 8.611 8.380 -0.297 0.000 0.443 19 R N -3.288 117.094 120.500 -0.197 0.000 2.280 19 R HA -0.006 4.276 4.340 -0.096 0.000 0.195 19 R C 0.799 177.039 176.300 -0.100 0.000 0.935 19 R CA 0.531 56.547 56.100 -0.140 0.000 1.033 19 R CB -0.773 29.433 30.300 -0.157 0.000 0.964 19 R HN -0.118 7.838 8.270 -0.309 0.129 0.489 20 D N 1.339 121.673 120.400 -0.111 0.000 2.182 20 D HA -0.257 4.387 4.640 0.006 0.000 0.201 20 D C 1.098 177.393 176.300 -0.008 0.000 0.986 20 D CA 2.878 56.864 54.000 -0.024 0.000 0.847 20 D CB -0.317 40.496 40.800 0.021 0.000 0.942 20 D HN -0.207 7.851 8.370 -0.176 0.207 0.467 21 L N -5.021 116.188 121.223 -0.023 0.000 2.211 21 L HA -0.213 4.125 4.340 -0.004 0.000 0.216 21 L C 0.405 177.271 176.870 -0.007 0.000 1.092 21 L CA 1.160 55.992 54.840 -0.012 0.000 0.767 21 L CB -0.373 41.675 42.059 -0.019 0.000 0.894 21 L HN -0.719 7.466 8.230 -0.041 0.021 0.437 22 E N -4.337 115.856 120.200 -0.011 0.000 2.393 22 E HA -0.384 4.011 4.350 -0.008 -0.049 0.169 22 E C 1.053 177.650 176.600 -0.005 0.000 1.591 22 E CA 0.895 57.292 56.400 -0.005 0.000 0.661 22 E CB -2.384 27.320 29.700 0.007 0.000 1.097 22 E HN -0.002 8.161 8.360 -0.022 0.184 0.356 23 R N -0.255 120.240 120.500 -0.010 0.000 2.341 23 R HA -0.236 4.100 4.340 -0.006 0.000 0.213 23 R C 1.518 177.816 176.300 -0.004 0.000 1.082 23 R CA 1.996 58.092 56.100 -0.008 0.000 1.017 23 R CB -0.634 29.659 30.300 -0.011 0.000 0.860 23 R HN 0.428 8.689 8.270 -0.015 0.000 0.473 24 V N -1.455 118.458 119.914 -0.002 0.000 2.828 24 V HA -0.339 3.782 4.120 0.001 0.000 0.260 24 V C 0.227 176.323 176.094 0.003 0.000 1.101 24 V CA 2.835 65.136 62.300 0.001 0.000 1.123 24 V CB -0.271 31.555 31.823 0.004 0.000 0.704 24 V HN -0.257 7.827 8.190 -0.003 0.105 0.493 25 V N -4.695 115.221 119.914 0.002 0.000 2.636 25 V HA -0.357 3.766 4.120 0.005 0.000 0.258 25 V C 0.952 177.048 176.094 0.003 0.000 1.092 25 V CA 1.881 64.183 62.300 0.003 0.000 1.110 25 V CB -1.453 30.371 31.823 0.002 0.000 0.685 25 V HN -0.432 7.571 8.190 0.001 0.188 0.481 26 T N 4.743 119.299 114.554 0.002 0.000 3.738 26 T HA -0.262 4.089 4.350 0.002 0.000 0.231 26 T C -0.534 174.168 174.700 0.003 0.000 0.967 26 T CA 1.286 63.387 62.100 0.002 0.000 1.227 26 T CB -2.072 66.796 68.868 0.001 0.000 1.136 26 T HN -0.254 7.811 8.240 0.001 0.176 0.807 27 A N 6.406 129.229 122.820 0.004 0.000 2.577 27 A HA -0.096 4.228 4.320 0.005 0.000 0.233 27 A C -0.590 176.997 177.584 0.005 0.000 1.076 27 A CA -0.752 51.288 52.037 0.005 0.000 0.767 27 A CB -0.567 18.436 19.000 0.005 0.000 1.017 27 A HN -0.077 8.051 8.150 0.004 0.024 0.511 28 P HA -0.248 4.175 4.420 0.005 0.000 0.218 28 P C 0.488 177.791 177.300 0.006 0.000 1.147 28 P CA 1.558 64.662 63.100 0.006 0.000 0.827 28 P CB 0.308 32.012 31.700 0.006 0.000 0.778 29 V N -7.040 112.877 119.914 0.006 0.000 0.516 29 V HA -0.624 3.500 4.120 0.006 0.000 0.092 29 V C 0.829 176.928 176.094 0.007 0.000 2.243 29 V CA 3.200 65.504 62.300 0.006 0.000 3.573 29 V CB -1.429 30.397 31.823 0.005 0.000 0.862 29 V HN -0.204 7.939 8.190 0.006 0.050 0.902 30 S N -0.095 115.610 115.700 0.008 0.000 2.537 30 S HA -0.178 4.298 4.470 0.009 0.000 0.240 30 S C 0.330 174.935 174.600 0.009 0.000 0.981 30 S CA 2.146 60.351 58.200 0.009 0.000 0.948 30 S CB -0.201 63.004 63.200 0.009 0.000 0.759 30 S HN 0.069 8.282 8.310 0.007 0.101 0.531 31 S N 1.893 117.598 115.700 0.009 0.000 2.626 31 S HA -0.152 4.323 4.470 0.009 0.000 0.303 31 S C 1.271 175.877 174.600 0.010 0.000 1.256 31 S CA 1.489 59.695 58.200 0.009 0.000 1.069 31 S CB -0.210 62.995 63.200 0.008 0.000 0.807 31 S HN -0.318 7.888 8.310 0.008 0.108 0.500 32 G N 5.283 114.089 108.800 0.010 0.000 2.219 32 G HA2 -0.336 3.631 3.960 0.011 0.000 0.271 32 G HA3 -0.336 3.631 3.960 0.011 0.000 0.271 32 G C 0.337 175.245 174.900 0.013 0.000 0.991 32 G CA 1.532 46.639 45.100 0.011 0.000 0.685 32 G HN 0.636 8.932 8.290 0.010 0.000 0.531 33 K N -2.236 118.172 120.400 0.013 0.000 2.442 33 K HA -0.250 4.079 4.320 0.016 0.000 0.198 33 K C -0.105 176.505 176.600 0.018 0.000 1.044 33 K CA 1.049 57.345 56.287 0.015 0.000 0.948 33 K CB 0.101 32.609 32.500 0.014 0.000 0.762 33 K HN -0.129 7.912 8.250 0.012 0.217 0.472 34 I N -0.135 120.446 120.570 0.017 0.000 2.439 34 I HA 0.037 4.221 4.170 0.023 0.000 0.283 34 I C -1.714 174.415 176.117 0.019 0.000 1.023 34 I CA -0.499 60.812 61.300 0.020 0.000 1.100 34 I CB 1.305 39.316 38.000 0.019 0.000 1.238 34 I HN -0.231 7.908 8.210 0.015 0.081 0.445 35 K N 6.799 127.212 120.400 0.022 0.000 2.292 35 K HA 0.361 4.690 4.320 0.015 0.000 0.257 35 K C -0.500 176.112 176.600 0.020 0.000 0.940 35 K CA -0.906 55.392 56.287 0.019 0.000 0.811 35 K CB 0.812 33.324 32.500 0.019 0.000 1.120 35 K HN 0.278 8.543 8.250 0.025 0.000 0.428 36 R N 2.769 123.277 120.500 0.014 0.000 2.583 36 R HA 0.179 4.529 4.340 0.018 0.000 0.268 36 R C 0.223 176.526 176.300 0.005 0.000 1.101 36 R CA 0.299 56.406 56.100 0.011 0.000 1.180 36 R CB 0.561 30.864 30.300 0.005 0.000 1.128 36 R HN 0.401 8.677 8.270 0.011 0.000 0.568 37 V N -1.365 118.547 119.914 -0.004 0.000 3.110 37 V HA -0.003 4.108 4.120 -0.015 0.000 0.233 37 V C -1.074 174.992 176.094 -0.048 0.000 1.550 37 V CA 0.024 62.313 62.300 -0.018 0.000 1.186 37 V CB 0.763 32.581 31.823 -0.008 0.000 1.052 37 V HN 0.095 8.283 8.190 -0.004 0.000 0.452 38 N N 1.793 120.458 118.700 -0.059 0.000 2.402 38 N HA -0.084 4.591 4.740 -0.109 0.000 0.292 38 N C -1.640 173.768 175.510 -0.171 0.000 1.488 38 N CA 0.844 53.831 53.050 -0.104 0.000 0.667 38 N CB 0.200 38.638 38.487 -0.082 0.000 0.954 38 N HN -0.229 8.128 8.380 -0.037 0.000 0.478 39 V N 2.353 122.088 119.914 -0.298 0.000 3.166 39 V HA 0.112 4.059 4.120 -0.289 0.000 0.317 39 V C -1.102 174.620 176.094 -0.620 0.000 1.136 39 V CA -1.163 60.873 62.300 -0.440 0.000 1.035 39 V CB 1.662 33.165 31.823 -0.533 0.000 1.110 39 V HN -0.193 7.808 8.190 -0.315 0.000 0.450 40 N N 1.362 119.732 118.700 -0.551 0.000 2.417 40 N HA 0.246 4.723 4.740 -0.438 0.000 0.274 40 N C -1.504 173.782 175.510 -0.372 0.000 0.987 40 N CA -0.543 52.250 53.050 -0.428 0.000 0.912 40 N CB 0.568 38.927 38.487 -0.212 0.000 1.177 40 N HN -0.034 8.093 8.380 -0.422 0.000 0.490 41 F N 1.759 121.620 119.950 -0.148 0.000 2.458 41 F HA 0.125 4.551 4.527 -0.167 0.000 0.336 41 F C -0.189 175.534 175.800 -0.128 0.000 1.114 41 F CA -1.904 55.997 58.000 -0.166 0.000 0.987 41 F CB 1.622 40.489 39.000 -0.221 0.000 1.130 41 F HN 0.148 8.273 8.300 -0.292 0.000 0.458 42 D N 3.857 124.319 120.400 0.104 0.000 2.378 42 D HA -0.141 4.508 4.640 0.016 0.000 0.238 42 D C 1.173 177.504 176.300 0.051 0.000 1.180 42 D CA -0.084 53.940 54.000 0.040 0.000 0.895 42 D CB 1.946 42.758 40.800 0.020 0.000 1.192 42 D HN 0.021 8.462 8.370 0.118 0.000 0.438 43 E N 2.356 122.575 120.200 0.032 0.000 2.097 43 E HA -0.383 4.005 4.350 0.064 0.000 0.196 43 E C 2.117 178.759 176.600 0.070 0.000 1.000 43 E CA 3.538 59.969 56.400 0.051 0.000 0.804 43 E CB 0.005 29.722 29.700 0.028 0.000 0.740 43 E HN 0.498 8.867 8.360 0.015 0.000 0.454 44 E N -1.454 118.771 120.200 0.041 0.000 2.106 44 E HA -0.275 4.097 4.350 0.037 0.000 0.192 44 E C 2.076 178.693 176.600 0.028 0.000 0.984 44 E CA 3.111 59.530 56.400 0.032 0.000 0.806 44 E CB -0.365 29.345 29.700 0.016 0.000 0.750 44 E HN -0.530 8.077 8.360 0.029 -0.230 0.458 45 K N -2.656 117.748 120.400 0.006 0.000 2.217 45 K HA -0.270 4.015 4.320 -0.057 0.000 0.202 45 K C 1.919 178.468 176.600 -0.085 0.000 1.051 45 K CA 2.601 58.843 56.287 -0.075 0.000 0.952 45 K CB -0.389 32.012 32.500 -0.165 0.000 0.736 45 K HN -0.337 7.825 8.250 0.015 0.098 0.453 46 H N -0.554 118.467 119.070 -0.080 0.000 2.415 46 H HA -0.018 4.496 4.556 -0.069 0.000 0.297 46 H C 1.876 177.256 175.328 0.087 0.000 1.048 46 H CA 3.545 59.590 56.048 -0.004 0.000 1.365 46 H CB 1.565 31.350 29.762 0.038 0.000 1.421 46 H HN -0.172 8.072 8.280 0.143 0.122 0.533 47 T N 1.446 116.072 114.554 0.119 0.000 2.746 47 T HA -0.344 4.045 4.350 0.066 0.000 0.267 47 T C 1.866 176.589 174.700 0.038 0.000 1.039 47 T CA 5.459 67.599 62.100 0.067 0.000 1.142 47 T CB -0.210 68.695 68.868 0.062 0.000 0.866 47 T HN -0.006 8.318 8.240 0.139 0.000 0.444 48 R N 0.169 120.700 120.500 0.051 0.000 2.236 48 R HA -0.136 4.216 4.340 0.020 0.000 0.208 48 R C 2.257 178.599 176.300 0.069 0.000 1.036 48 R CA 2.610 58.736 56.100 0.044 0.000 1.001 48 R CB -0.193 30.132 30.300 0.041 0.000 0.896 48 R HN -0.646 7.658 8.270 0.057 0.000 0.464 49 F N 1.280 121.136 119.950 -0.156 0.000 2.128 49 F HA -0.239 4.179 4.527 -0.183 0.000 0.295 49 F C 1.479 177.169 175.800 -0.184 0.000 1.100 49 F CA 3.136 61.011 58.000 -0.208 0.000 1.260 49 F CB -0.057 38.756 39.000 -0.311 0.000 1.009 49 F HN -0.697 7.514 8.300 0.157 0.183 0.476 50 K N -1.940 118.427 120.400 -0.056 0.000 2.103 50 K HA -0.177 4.071 4.320 -0.119 0.000 0.204 50 K C 2.667 179.223 176.600 -0.075 0.000 1.052 50 K CA 2.965 59.197 56.287 -0.092 0.000 0.945 50 K CB -0.144 32.311 32.500 -0.076 0.000 0.722 50 K HN -0.369 7.858 8.250 -0.039 0.000 0.443 51 A N -0.427 122.364 122.820 -0.049 0.000 1.855 51 A HA -0.258 4.041 4.320 -0.035 0.000 0.215 51 A C 1.274 178.822 177.584 -0.060 0.000 1.191 51 A CA 2.788 54.801 52.037 -0.040 0.000 0.613 51 A CB -0.747 18.241 19.000 -0.020 0.000 0.829 51 A HN -0.509 7.621 8.150 -0.032 0.000 0.442 52 A N -2.142 120.631 122.820 -0.077 0.000 1.902 52 A HA -0.244 4.035 4.320 -0.069 0.000 0.217 52 A C 1.645 179.150 177.584 -0.131 0.000 1.181 52 A CA 3.033 55.012 52.037 -0.096 0.000 0.623 52 A CB -0.633 18.304 19.000 -0.105 0.000 0.818 52 A HN -0.035 7.965 8.150 -0.066 0.110 0.443 53 C N -2.231 116.955 119.300 -0.190 0.000 2.425 53 C HA -0.360 3.978 4.460 -0.203 0.000 0.277 53 C C 1.466 176.384 174.990 -0.120 0.000 1.280 53 C CA 2.406 61.306 59.018 -0.197 0.000 1.744 53 C CB -1.031 26.548 27.740 -0.268 0.000 1.989 53 C HN -0.254 7.847 8.230 -0.215 0.000 0.491 54 A N -0.577 122.187 122.820 -0.093 0.000 2.067 54 A HA -0.217 4.068 4.320 -0.058 0.000 0.219 54 A C 1.240 178.793 177.584 -0.052 0.000 1.158 54 A CA 2.365 54.365 52.037 -0.062 0.000 0.661 54 A CB -0.614 18.357 19.000 -0.047 0.000 0.801 54 A HN -0.181 7.896 8.150 -0.099 0.014 0.452 55 R N -2.469 117.997 120.500 -0.057 0.000 2.080 55 R HA -0.155 4.163 4.340 -0.037 0.000 0.222 55 R C 1.982 178.254 176.300 -0.047 0.000 1.107 55 R CA 2.100 58.173 56.100 -0.046 0.000 0.980 55 R CB 0.255 30.529 30.300 -0.044 0.000 0.879 55 R HN -0.663 7.407 8.270 -0.069 0.158 0.439 56 K N -3.368 116.996 120.400 -0.061 0.000 2.444 56 K HA 0.015 4.308 4.320 -0.045 0.000 0.193 56 K C 0.364 176.932 176.600 -0.053 0.000 1.024 56 K CA -0.121 56.132 56.287 -0.057 0.000 1.077 56 K CB 0.158 32.616 32.500 -0.070 0.000 0.833 56 K HN -0.448 7.757 8.250 -0.075 0.000 0.517 57 G N 0.429 109.197 108.800 -0.054 0.000 2.314 57 G HA2 -0.287 3.646 3.960 -0.044 0.000 0.292 57 G HA3 -0.287 3.651 3.960 -0.037 0.000 0.292 57 G C -0.406 174.463 174.900 -0.051 0.000 1.059 57 G CA 0.630 45.703 45.100 -0.046 0.000 0.982 57 G HN -0.377 7.697 8.290 -0.058 0.181 0.505 58 T N 2.115 116.627 114.554 -0.072 0.000 2.863 58 T HA 0.286 4.603 4.350 -0.056 0.000 0.285 58 T C -0.803 173.846 174.700 -0.085 0.000 1.009 58 T CA -1.353 60.700 62.100 -0.077 0.000 0.989 58 T CB 2.648 71.456 68.868 -0.100 0.000 1.004 58 T HN -0.005 8.184 8.240 -0.085 0.000 0.455 59 S N 3.751 119.415 115.700 -0.060 0.000 2.562 59 S HA -0.010 4.436 4.470 -0.040 0.000 0.281 59 S C 1.092 175.653 174.600 -0.065 0.000 1.333 59 S CA -0.154 58.019 58.200 -0.044 0.000 1.052 59 S CB 0.514 63.705 63.200 -0.015 0.000 0.884 59 S HN 0.286 8.568 8.310 -0.047 0.000 0.506 60 I N 2.218 122.761 120.570 -0.044 0.000 2.315 60 I HA -0.406 3.662 4.170 -0.170 0.000 0.251 60 I C 0.776 176.930 176.117 0.061 0.000 1.125 60 I CA 3.727 65.010 61.300 -0.028 0.000 1.392 60 I CB 0.227 38.270 38.000 0.072 0.000 1.065 60 I HN 0.602 8.798 8.210 -0.023 0.000 0.424 61 T N -0.445 114.152 114.554 0.071 0.000 2.851 61 T HA -0.277 4.173 4.350 0.167 0.000 0.262 61 T C 1.363 176.103 174.700 0.068 0.000 1.043 61 T CA 3.993 66.154 62.100 0.102 0.000 1.140 61 T CB -0.885 68.030 68.868 0.078 0.000 0.872 61 T HN -0.307 7.937 8.240 0.047 0.024 0.446 62 D N 0.742 121.152 120.400 0.016 0.000 2.219 62 D HA -0.147 4.505 4.640 0.020 0.000 0.205 62 D C 2.133 178.416 176.300 -0.029 0.000 0.970 62 D CA 2.796 56.795 54.000 -0.001 0.000 0.851 62 D CB -0.265 40.524 40.800 -0.018 0.000 0.943 62 D HN -0.081 8.205 8.370 0.004 0.086 0.488 63 V N 0.059 119.915 119.914 -0.098 0.000 2.295 63 V HA -0.408 3.601 4.120 -0.186 0.000 0.246 63 V C 1.753 177.805 176.094 -0.070 0.000 1.049 63 V CA 3.463 65.634 62.300 -0.216 0.000 1.024 63 V CB -0.730 30.730 31.823 -0.606 0.000 0.648 63 V HN 0.027 8.039 8.190 -0.102 0.117 0.447 64 V N 0.105 120.081 119.914 0.105 0.000 2.295 64 V HA -0.578 3.762 4.120 0.365 0.000 0.246 64 V C 1.969 178.159 176.094 0.161 0.000 1.049 64 V CA 4.461 66.923 62.300 0.270 0.000 1.024 64 V CB -1.060 30.992 31.823 0.382 0.000 0.648 64 V HN -0.767 7.488 8.190 0.108 0.000 0.447 65 N N -1.614 117.154 118.700 0.112 0.000 2.364 65 N HA -0.299 4.501 4.740 0.099 0.000 0.183 65 N C 2.470 178.022 175.510 0.070 0.000 1.022 65 N CA 3.261 56.363 53.050 0.086 0.000 0.883 65 N CB -0.099 38.426 38.487 0.063 0.000 0.965 65 N HN -0.540 7.902 8.380 0.104 0.000 0.438 66 Q N -0.657 119.172 119.800 0.048 0.000 2.020 66 Q HA -0.254 4.107 4.340 0.034 0.000 0.198 66 Q C 2.082 178.119 176.000 0.062 0.000 0.974 66 Q CA 3.454 59.277 55.803 0.034 0.000 0.829 66 Q CB 0.193 28.925 28.738 -0.009 0.000 0.894 66 Q HN -0.776 7.354 8.270 0.037 0.162 0.433 67 L N -2.183 119.085 121.223 0.074 0.000 2.131 67 L HA -0.254 4.144 4.340 0.098 0.000 0.210 67 L C 2.181 179.142 176.870 0.152 0.000 1.092 67 L CA 3.453 58.356 54.840 0.104 0.000 0.759 67 L CB -1.017 41.102 42.059 0.101 0.000 0.903 67 L HN -0.257 8.011 8.230 0.063 0.000 0.435 68 V N 0.210 120.211 119.914 0.145 0.000 2.307 68 V HA -0.530 3.710 4.120 0.201 0.000 0.245 68 V C 2.085 178.293 176.094 0.189 0.000 1.045 68 V CA 4.936 67.341 62.300 0.174 0.000 1.024 68 V CB -1.018 30.890 31.823 0.140 0.000 0.651 68 V HN -0.001 8.247 8.190 0.128 0.018 0.449 69 D N -0.991 119.487 120.400 0.130 0.000 2.144 69 D HA -0.267 4.431 4.640 0.098 0.000 0.199 69 D C 2.441 178.802 176.300 0.102 0.000 0.984 69 D CA 3.166 57.226 54.000 0.100 0.000 0.834 69 D CB 0.071 40.911 40.800 0.066 0.000 0.955 69 D HN -0.486 7.877 8.370 0.111 0.074 0.465 70 N N 0.003 118.773 118.700 0.118 0.000 2.058 70 N HA -0.280 4.501 4.740 0.067 0.000 0.191 70 N C 1.847 177.443 175.510 0.144 0.000 1.037 70 N CA 3.513 56.629 53.050 0.110 0.000 0.848 70 N CB 0.358 38.912 38.487 0.110 0.000 1.021 70 N HN -0.223 8.151 8.380 0.120 0.077 0.422 71 W N 0.567 121.881 121.300 0.023 0.000 2.392 71 W HA -0.250 4.422 4.660 0.020 0.000 0.279 71 W C 2.289 178.821 176.519 0.022 0.000 1.225 71 W CA 4.104 61.463 57.345 0.024 0.000 1.233 71 W CB 0.201 29.680 29.460 0.032 0.000 1.122 71 W HN 0.098 8.491 8.180 0.355 0.000 0.561 72 L N -3.188 118.138 121.223 0.171 0.000 2.492 72 L HA -0.178 4.119 4.340 -0.072 0.000 0.223 72 L C 0.703 177.542 176.870 -0.051 0.000 1.132 72 L CA 1.974 56.838 54.840 0.040 0.000 0.850 72 L CB 0.080 42.224 42.059 0.142 0.000 0.966 72 L HN -0.230 8.130 8.230 0.258 0.025 0.454 73 K N -2.967 117.409 120.400 -0.039 0.000 2.380 73 K HA -0.011 4.278 4.320 -0.051 0.000 0.198 73 K C 0.544 177.098 176.600 -0.077 0.000 1.070 73 K CA 1.076 57.336 56.287 -0.046 0.000 1.040 73 K CB 1.011 33.506 32.500 -0.008 0.000 0.903 73 K HN -0.512 7.561 8.250 -0.002 0.176 0.549 74 E N -1.160 118.974 120.200 -0.111 0.000 2.201 74 E HA -0.008 4.293 4.350 -0.082 0.000 0.193 74 E C 1.041 177.519 176.600 -0.203 0.000 0.957 74 E CA 1.421 57.749 56.400 -0.119 0.000 0.858 74 E CB 0.420 30.077 29.700 -0.073 0.000 0.816 74 E HN -0.025 8.266 8.360 -0.115 0.000 0.475 75 N N -1.944 116.530 118.700 -0.378 0.000 2.395 75 N HA -0.103 4.436 4.740 -0.335 0.000 0.175 75 N C 0.575 175.873 175.510 -0.353 0.000 1.029 75 N CA 1.104 53.866 53.050 -0.480 0.000 0.897 75 N CB 0.971 38.845 38.487 -1.022 0.000 0.991 75 N HN -0.570 7.546 8.380 -0.440 0.000 0.441 76 E N 0.000 120.020 120.200 -0.300 0.000 2.725 76 E HA 0.000 4.238 4.350 -0.186 0.000 0.291 76 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 76 E CB 0.000 29.611 29.700 -0.148 0.000 0.812 76 E HN 0.000 8.172 8.360 -0.313 0.000 0.440