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 2k7m_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPLGSTSLVQ GLTPPPDFNQ CLKNSPDEKF FSDFSNNMGS RKNPDPLATE DATA SEQUENCE EVPNQEQIPE EGFIHTQYGQ KPEQPSGASA GHRFPQGYHS DKRRLSKASS DATA SEQUENCE KARSDDLSV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 P HA 0.241 4.659 4.420 -0.005 0.000 0.271 2 P C -0.080 177.216 177.300 -0.006 0.000 1.218 2 P CA 0.065 63.162 63.100 -0.005 0.000 0.780 2 P CB 0.553 32.251 31.700 -0.004 0.000 0.901 3 L N -1.975 119.244 121.223 -0.006 0.000 4.884 3 L HA -0.241 4.094 4.340 -0.007 0.000 0.430 3 L C 0.024 176.888 176.870 -0.009 0.000 1.087 3 L CA 1.075 55.911 54.840 -0.008 0.000 1.033 3 L CB -1.118 40.936 42.059 -0.008 0.000 2.030 3 L HN 0.512 8.738 8.230 -0.006 0.000 0.762 4 G N -3.632 105.163 108.800 -0.009 0.000 5.338 4 G HA2 0.026 3.979 3.960 -0.011 0.000 0.198 4 G HA3 0.026 3.979 3.960 -0.011 0.000 0.198 4 G C -0.705 174.190 174.900 -0.008 0.000 0.708 4 G CA 0.073 45.167 45.100 -0.010 0.000 0.626 4 G HN -0.553 7.641 8.290 -0.007 0.092 0.419 5 S N 0.239 115.935 115.700 -0.007 0.000 2.384 5 S HA -0.021 4.446 4.470 -0.005 0.000 0.217 5 S C 0.862 175.459 174.600 -0.005 0.000 1.041 5 S CA 1.699 59.896 58.200 -0.005 0.000 0.948 5 S CB 0.614 63.811 63.200 -0.004 0.000 0.872 5 S HN -0.069 8.237 8.310 -0.007 0.000 0.512 6 T N -0.458 114.093 114.554 -0.005 0.000 3.046 6 T HA 0.170 4.518 4.350 -0.004 0.000 0.242 6 T C 0.217 174.914 174.700 -0.006 0.000 1.018 6 T CA 0.963 63.060 62.100 -0.005 0.000 1.131 6 T CB 0.131 68.997 68.868 -0.004 0.000 0.904 6 T HN -0.530 7.707 8.240 -0.006 0.000 0.459 7 S N 3.210 118.906 115.700 -0.008 0.000 2.701 7 S HA 0.110 4.574 4.470 -0.009 0.000 0.317 7 S C -1.351 173.241 174.600 -0.014 0.000 1.149 7 S CA 0.092 58.286 58.200 -0.010 0.000 1.052 7 S CB -1.050 62.144 63.200 -0.011 0.000 1.257 7 S HN -0.127 8.178 8.310 -0.007 0.000 0.532 8 L N 6.151 127.366 121.223 -0.014 0.000 2.277 8 L HA 0.313 4.642 4.340 -0.019 0.000 0.284 8 L C -0.789 176.066 176.870 -0.024 0.000 1.028 8 L CA -0.531 54.298 54.840 -0.017 0.000 0.835 8 L CB 0.343 42.394 42.059 -0.012 0.000 1.215 8 L HN -0.092 8.132 8.230 -0.011 0.000 0.425 9 V N 3.458 123.350 119.914 -0.036 0.000 2.350 9 V HA 0.271 4.361 4.120 -0.049 0.000 0.276 9 V C -0.479 175.573 176.094 -0.071 0.000 1.028 9 V CA -0.871 61.396 62.300 -0.056 0.000 0.860 9 V CB 0.302 32.085 31.823 -0.067 0.000 0.990 9 V HN 0.306 8.476 8.190 -0.035 0.000 0.453 10 Q N 8.241 127.996 119.800 -0.074 0.000 2.560 10 Q HA 0.230 4.524 4.340 -0.076 0.000 0.238 10 Q C -0.556 175.350 176.000 -0.156 0.000 1.079 10 Q CA -0.494 55.262 55.803 -0.078 0.000 0.866 10 Q CB -0.025 28.696 28.738 -0.029 0.000 1.153 10 Q HN 0.403 8.637 8.270 -0.061 0.000 0.530 11 G N 3.749 112.391 108.800 -0.263 0.000 3.986 11 G HA2 0.319 3.788 3.960 -0.818 0.000 0.343 11 G HA3 0.319 3.868 3.960 -0.686 0.000 0.343 11 G C -1.250 173.385 174.900 -0.441 0.000 1.413 11 G CA 0.160 44.901 45.100 -0.598 0.000 1.143 11 G HN 0.525 8.696 8.290 -0.199 0.000 0.488 12 L N -3.498 117.619 121.223 -0.176 0.000 3.794 12 L HA 0.431 4.787 4.340 0.026 0.000 0.364 12 L C -1.204 175.756 176.870 0.151 0.000 1.297 12 L CA -0.407 54.439 54.840 0.010 0.000 1.130 12 L CB 0.274 42.324 42.059 -0.014 0.000 1.442 12 L HN -0.521 7.651 8.230 -0.097 0.000 0.616 13 T N 4.440 119.169 114.554 0.292 0.000 2.799 13 T HA 0.272 4.706 4.350 0.140 0.000 0.296 13 T C -0.691 174.128 174.700 0.198 0.000 0.947 13 T CA -0.544 61.700 62.100 0.240 0.000 1.141 13 T CB 0.964 69.987 68.868 0.258 0.000 0.891 13 T HN -0.373 8.095 8.240 0.379 0.000 0.533 14 P HA -0.042 4.418 4.420 0.065 0.000 0.216 14 P C -1.147 176.159 177.300 0.011 0.000 1.157 14 P CA 2.292 65.426 63.100 0.056 0.000 0.880 14 P CB -0.992 30.730 31.700 0.036 0.000 0.791 15 P HA -0.013 4.385 4.420 -0.036 0.000 0.214 15 P C -1.449 175.782 177.300 -0.115 0.000 1.169 15 P CA 1.220 64.291 63.100 -0.048 0.000 0.908 15 P CB -1.836 29.840 31.700 -0.039 0.000 0.791 16 P HA 0.188 4.430 4.420 -0.297 0.000 0.278 16 P C -1.489 175.570 177.300 -0.402 0.000 1.266 16 P CA -0.851 61.996 63.100 -0.422 0.000 0.807 16 P CB 2.084 33.305 31.700 -0.798 0.000 1.094 17 D N -2.802 117.387 120.400 -0.351 0.000 2.323 17 D HA -0.208 4.403 4.640 -0.048 0.000 0.218 17 D C 0.120 176.424 176.300 0.007 0.000 0.973 17 D CA 0.498 54.423 54.000 -0.125 0.000 0.890 17 D CB 0.507 41.270 40.800 -0.062 0.000 1.011 17 D HN -0.134 8.020 8.370 -0.360 0.000 0.499 18 F N -4.842 115.111 119.950 0.004 0.000 2.635 18 F HA -0.343 4.186 4.527 0.004 0.000 0.502 18 F C -0.377 175.425 175.800 0.004 0.000 0.538 18 F CA 1.311 59.313 58.000 0.004 0.000 1.064 18 F CB -2.000 37.002 39.000 0.003 0.000 1.751 18 F HN -0.285 7.800 8.300 -0.358 0.000 0.268 19 N N -2.201 116.590 118.700 0.152 0.000 2.424 19 N HA -0.062 4.741 4.740 0.105 0.000 0.178 19 N C 0.923 176.470 175.510 0.061 0.000 1.060 19 N CA 1.205 54.313 53.050 0.097 0.000 0.901 19 N CB 0.256 38.786 38.487 0.073 0.000 0.979 19 N HN -0.327 8.089 8.380 0.115 0.033 0.451 20 Q N -2.324 117.502 119.800 0.044 0.000 2.365 20 Q HA 0.160 4.517 4.340 0.028 0.000 0.203 20 Q C -0.080 175.942 176.000 0.036 0.000 0.929 20 Q CA -0.937 54.883 55.803 0.028 0.000 0.948 20 Q CB -0.475 28.268 28.738 0.009 0.000 1.043 20 Q HN 0.419 9.125 8.270 0.037 -0.414 0.505 21 C N -3.982 115.354 119.300 0.060 0.000 4.320 21 C HA -0.353 4.163 4.460 0.093 0.000 0.281 21 C C -0.856 174.168 174.990 0.057 0.000 1.432 21 C CA 1.056 60.114 59.018 0.067 0.000 1.884 21 C CB -2.207 25.561 27.740 0.047 0.000 1.378 21 C HN -0.193 7.876 8.230 0.080 0.209 0.771 22 L N -7.422 113.824 121.223 0.037 0.000 4.001 22 L HA -0.353 3.980 4.340 -0.011 0.000 0.413 22 L C 0.131 177.011 176.870 0.016 0.000 1.185 22 L CA 1.268 56.118 54.840 0.016 0.000 0.963 22 L CB -2.433 39.647 42.059 0.034 0.000 1.976 22 L HN 0.305 8.466 8.230 0.028 0.087 0.939 23 K N -2.235 118.176 120.400 0.018 0.000 2.504 23 K HA -0.099 4.231 4.320 0.017 0.000 0.199 23 K C 0.874 177.481 176.600 0.011 0.000 1.028 23 K CA -0.131 56.166 56.287 0.016 0.000 1.164 23 K CB -0.262 32.249 32.500 0.020 0.000 0.877 23 K HN -0.752 7.473 8.250 0.020 0.037 0.508 24 N N -2.552 116.151 118.700 0.004 0.000 2.858 24 N HA -0.401 4.335 4.740 -0.006 0.000 0.221 24 N C -0.575 174.938 175.510 0.005 0.000 0.175 24 N CA 1.833 54.883 53.050 0.000 0.000 4.001 24 N CB -0.558 37.930 38.487 0.002 0.000 0.946 24 N HN 0.256 8.530 8.380 0.001 0.107 0.234 25 S N -0.877 114.829 115.700 0.011 0.000 3.578 25 S HA -0.201 4.530 4.470 0.021 -0.249 0.449 25 S C -1.726 172.883 174.600 0.015 0.000 0.853 25 S CA 0.453 58.664 58.200 0.017 0.000 1.348 25 S CB -0.261 62.952 63.200 0.021 0.000 0.907 25 S HN 0.363 8.604 8.310 0.012 0.076 0.627 26 P HA -0.152 4.269 4.420 0.001 0.000 0.222 26 P C -0.962 176.344 177.300 0.009 0.000 1.147 26 P CA 1.060 64.164 63.100 0.006 0.000 0.790 26 P CB 0.513 32.215 31.700 0.002 0.000 0.780 27 D N -3.025 117.389 120.400 0.023 0.000 2.750 27 D HA -0.147 4.511 4.640 0.030 0.000 0.142 27 D C -1.146 175.189 176.300 0.060 0.000 1.370 27 D CA 0.096 54.118 54.000 0.036 0.000 1.563 27 D CB 0.836 41.657 40.800 0.035 0.000 1.697 27 D HN -0.488 7.857 8.370 0.025 0.041 0.188 28 E N -1.874 118.371 120.200 0.075 0.000 2.586 28 E HA -0.257 4.159 4.350 0.110 0.000 0.259 28 E C -0.912 175.768 176.600 0.133 0.000 1.107 28 E CA 0.938 57.396 56.400 0.096 0.000 0.754 28 E CB -0.955 28.786 29.700 0.068 0.000 1.335 28 E HN 0.254 8.655 8.360 0.068 0.000 0.411 29 K N -2.910 117.590 120.400 0.167 0.000 2.354 29 K HA 0.070 4.524 4.320 0.225 0.000 0.194 29 K C 1.123 177.953 176.600 0.383 0.000 1.045 29 K CA -0.027 56.407 56.287 0.245 0.000 1.026 29 K CB 1.050 33.682 32.500 0.220 0.000 0.866 29 K HN -0.027 8.708 8.250 0.140 -0.401 0.530 30 F N -1.674 118.318 119.950 0.070 0.000 2.548 30 F HA -0.508 3.989 4.527 -0.050 0.000 0.640 30 F C -0.613 175.117 175.800 -0.118 0.000 0.495 30 F CA 3.046 61.005 58.000 -0.067 0.000 0.893 30 F CB -1.126 37.763 39.000 -0.186 0.000 1.722 30 F HN -0.215 8.427 8.300 0.216 -0.213 0.261 31 F N -0.529 119.518 119.950 0.161 0.000 2.789 31 F HA -0.006 4.546 4.527 0.042 0.000 0.300 31 F C 0.217 176.156 175.800 0.232 0.000 1.132 31 F CA 1.077 59.160 58.000 0.138 0.000 1.404 31 F CB 0.311 39.411 39.000 0.167 0.000 1.114 31 F HN -0.355 8.124 8.300 0.526 0.136 0.584 32 S N -3.199 112.664 115.700 0.271 0.000 3.581 32 S HA -0.418 4.532 4.470 0.075 -0.435 0.354 32 S C -0.992 173.608 174.600 -0.000 0.000 1.059 32 S CA 1.052 59.329 58.200 0.128 0.000 1.060 32 S CB -1.894 61.400 63.200 0.156 0.000 0.908 32 S HN 0.231 8.698 8.310 0.230 -0.018 0.475 33 D N -6.538 113.921 120.400 0.099 0.000 2.792 33 D HA -0.432 4.257 4.640 0.083 0.000 0.231 33 D C 0.316 176.608 176.300 -0.014 0.000 1.160 33 D CA 1.549 55.568 54.000 0.032 0.000 0.697 33 D CB -1.387 39.394 40.800 -0.031 0.000 1.070 33 D HN 0.020 8.489 8.370 0.187 0.013 0.426 34 F N -2.031 117.962 119.950 0.071 0.000 2.293 34 F HA -0.269 4.276 4.527 0.031 0.000 0.300 34 F C 0.974 176.796 175.800 0.036 0.000 1.086 34 F CA 2.832 60.863 58.000 0.051 0.000 1.375 34 F CB 0.692 39.732 39.000 0.066 0.000 1.045 34 F HN 0.133 8.478 8.300 0.357 0.169 0.516 35 S N -6.182 109.635 115.700 0.196 0.000 1.408 35 S HA -0.155 4.348 4.470 0.054 0.000 0.144 35 S C 0.238 174.834 174.600 -0.006 0.000 0.577 35 S CA 0.730 58.979 58.200 0.082 0.000 1.608 35 S CB 0.231 63.482 63.200 0.086 0.000 0.879 35 S HN -0.272 8.127 8.310 0.215 0.041 0.302 36 N N -1.286 117.391 118.700 -0.038 0.000 1.904 36 N HA -0.425 3.935 4.740 -0.633 0.000 0.217 36 N C -0.432 174.762 175.510 -0.527 0.000 1.020 36 N CA 3.260 56.088 53.050 -0.369 0.000 3.606 36 N CB -1.490 36.875 38.487 -0.202 0.000 0.733 36 N HN 0.553 9.005 8.380 0.120 0.000 0.351 37 N N 0.864 119.420 118.700 -0.239 0.000 2.375 37 N HA -0.001 4.599 4.740 -0.232 0.000 0.220 37 N C 0.174 175.622 175.510 -0.104 0.000 1.170 37 N CA 0.150 53.094 53.050 -0.177 0.000 0.833 37 N CB 0.277 38.705 38.487 -0.099 0.000 1.069 37 N HN 0.148 8.332 8.380 -0.144 0.109 0.479 38 M N -2.765 116.778 119.600 -0.094 0.000 2.534 38 M HA 0.053 4.538 4.480 0.008 0.000 0.263 38 M C 0.477 176.812 176.300 0.059 0.000 1.152 38 M CA 1.119 56.425 55.300 0.011 0.000 1.145 38 M CB 0.659 33.301 32.600 0.070 0.000 1.333 38 M HN -0.326 7.714 8.290 -0.188 0.137 0.477 39 G N -1.575 107.285 108.800 0.098 0.000 3.141 39 G HA2 0.151 4.234 3.960 0.204 0.000 0.218 39 G HA3 0.151 4.449 3.960 0.563 0.000 0.218 39 G C 0.204 175.189 174.900 0.141 0.000 1.170 39 G CA 0.135 45.385 45.100 0.250 0.000 0.769 39 G HN -0.433 7.825 8.290 -0.053 0.000 0.546 40 S N 0.315 116.039 115.700 0.040 0.000 2.356 40 S HA -0.137 4.355 4.470 0.036 0.000 0.223 40 S C 0.052 174.673 174.600 0.036 0.000 1.032 40 S CA 1.286 59.501 58.200 0.024 0.000 1.005 40 S CB 0.103 63.295 63.200 -0.014 0.000 0.867 40 S HN -0.487 7.744 8.310 -0.003 0.077 0.449 41 R N -1.644 118.876 120.500 0.032 0.000 1.827 41 R HA -0.210 4.145 4.340 0.026 0.000 0.385 41 R C -0.716 175.596 176.300 0.019 0.000 1.215 41 R CA 0.484 56.602 56.100 0.029 0.000 0.985 41 R CB -1.865 28.458 30.300 0.038 0.000 2.989 41 R HN 0.245 8.532 8.270 0.028 0.000 0.489 42 K N 3.177 123.585 120.400 0.013 0.000 2.230 42 K HA 0.105 4.431 4.320 0.009 0.000 0.219 42 K C 0.436 177.041 176.600 0.009 0.000 1.033 42 K CA 0.062 56.355 56.287 0.009 0.000 0.937 42 K CB 0.403 32.906 32.500 0.005 0.000 1.018 42 K HN 0.010 8.267 8.250 0.013 0.000 0.463 43 N N 0.025 118.730 118.700 0.008 0.000 2.707 43 N HA 0.142 4.887 4.740 0.008 0.000 0.249 43 N C -2.268 173.246 175.510 0.008 0.000 1.299 43 N CA -1.107 51.947 53.050 0.007 0.000 0.769 43 N CB 1.026 39.516 38.487 0.006 0.000 1.236 43 N HN -0.102 8.283 8.380 0.008 0.000 0.524 44 P HA 0.104 4.529 4.420 0.008 0.000 0.262 44 P C -1.394 175.910 177.300 0.007 0.000 1.304 44 P CA -0.209 62.896 63.100 0.008 0.000 0.859 44 P CB 0.223 31.930 31.700 0.011 0.000 1.310 45 D N 0.087 120.491 120.400 0.007 0.000 3.763 45 D HA -0.206 4.438 4.640 0.006 0.000 0.232 45 D C -1.237 175.066 176.300 0.005 0.000 1.108 45 D CA 0.038 54.041 54.000 0.006 0.000 1.117 45 D CB -0.302 40.501 40.800 0.005 0.000 0.846 45 D HN -0.100 8.175 8.370 0.007 0.100 0.405 46 P HA 0.101 4.523 4.420 0.005 0.000 0.245 46 P C -1.000 176.303 177.300 0.004 0.000 1.206 46 P CA 0.767 63.870 63.100 0.005 0.000 0.781 46 P CB 0.458 32.161 31.700 0.006 0.000 0.994 47 L N -4.448 116.778 121.223 0.004 0.000 3.147 47 L HA 0.325 4.667 4.340 0.004 0.000 0.166 47 L C 0.235 177.108 176.870 0.004 0.000 1.146 47 L CA 0.223 55.066 54.840 0.004 0.000 0.858 47 L CB 1.447 43.509 42.059 0.004 0.000 1.500 47 L HN -0.585 7.772 8.230 0.005 -0.124 0.547 48 A N -5.578 117.245 122.820 0.004 0.000 2.510 48 A HA 0.035 4.489 4.320 0.004 -0.131 0.189 48 A C -0.915 176.672 177.584 0.005 0.000 2.148 48 A CA 0.698 52.738 52.037 0.005 0.000 1.512 48 A CB 0.739 19.742 19.000 0.005 0.000 1.217 48 A HN -0.037 8.228 8.150 0.005 -0.112 0.371 49 T N -2.673 111.884 114.554 0.005 0.000 3.646 49 T HA 0.128 4.481 4.350 0.005 0.000 0.213 49 T C 0.249 174.952 174.700 0.005 0.000 0.860 49 T CA 0.434 62.537 62.100 0.005 0.000 1.045 49 T CB 1.474 70.345 68.868 0.005 0.000 1.057 49 T HN -0.420 7.823 8.240 0.005 0.000 0.340 50 E N -1.079 119.124 120.200 0.005 0.000 1.884 50 E HA -0.070 4.282 4.350 0.005 0.000 0.260 50 E C -0.537 176.066 176.600 0.005 0.000 1.063 50 E CA 0.783 57.186 56.400 0.005 0.000 1.812 50 E CB -0.198 29.505 29.700 0.004 0.000 3.592 50 E HN -0.204 8.159 8.360 0.005 0.000 0.989 51 E N 1.261 121.464 120.200 0.005 0.000 2.052 51 E HA -0.037 4.317 4.350 0.006 0.000 0.192 51 E C -0.633 175.972 176.600 0.007 0.000 0.958 51 E CA 0.597 57.001 56.400 0.006 0.000 0.835 51 E CB 0.405 30.109 29.700 0.006 0.000 0.811 51 E HN 0.004 8.367 8.360 0.005 0.000 0.462 52 V N 1.435 121.354 119.914 0.008 0.000 5.998 52 V HA -0.229 3.896 4.120 0.009 0.000 0.253 52 V C -1.432 174.668 176.094 0.011 0.000 0.630 52 V CA 0.141 62.447 62.300 0.009 0.000 0.750 52 V CB -1.229 30.599 31.823 0.008 0.000 0.744 52 V HN 0.105 8.299 8.190 0.007 0.000 0.481 53 P HA -0.038 4.390 4.420 0.014 0.000 0.214 53 P C -0.242 177.069 177.300 0.018 0.000 1.167 53 P CA 1.737 64.846 63.100 0.015 0.000 0.882 53 P CB 0.555 32.265 31.700 0.015 0.000 0.777 54 N N -4.833 113.879 118.700 0.020 0.000 2.279 54 N HA -0.073 4.682 4.740 0.024 0.000 0.226 54 N C -0.578 174.943 175.510 0.018 0.000 1.126 54 N CA -1.756 51.307 53.050 0.023 0.000 0.846 54 N CB 0.229 38.733 38.487 0.029 0.000 1.050 54 N HN -0.077 8.314 8.380 0.018 0.000 0.502 55 Q N -2.545 117.264 119.800 0.015 0.000 2.102 55 Q HA -0.465 3.881 4.340 0.011 0.000 0.357 55 Q C 0.466 176.473 176.000 0.012 0.000 1.653 55 Q CA 2.825 58.635 55.803 0.012 0.000 0.907 55 Q CB -1.404 27.340 28.738 0.011 0.000 1.812 55 Q HN 0.281 8.465 8.270 0.014 0.094 0.795 56 E N 3.078 123.286 120.200 0.012 0.000 2.597 56 E HA 0.043 4.400 4.350 0.011 0.000 0.235 56 E C -1.512 175.097 176.600 0.015 0.000 1.155 56 E CA -1.267 55.141 56.400 0.012 0.000 1.199 56 E CB -0.670 29.036 29.700 0.010 0.000 1.409 56 E HN -0.020 8.347 8.360 0.012 0.000 0.453 57 Q N -0.960 118.850 119.800 0.017 0.000 2.430 57 Q HA -0.334 4.157 4.340 0.021 -0.138 0.365 57 Q C -1.246 174.768 176.000 0.024 0.000 1.399 57 Q CA 0.667 56.482 55.803 0.020 0.000 1.050 57 Q CB -1.406 27.343 28.738 0.018 0.000 1.201 57 Q HN -0.341 7.962 8.270 0.016 -0.024 0.320 58 I N 0.453 121.039 120.570 0.027 0.000 2.310 58 I HA 0.267 4.454 4.170 0.028 0.000 0.287 58 I C -1.035 175.109 176.117 0.046 0.000 1.073 58 I CA -3.587 57.732 61.300 0.031 0.000 1.216 58 I CB -0.557 37.459 38.000 0.027 0.000 1.415 58 I HN -0.116 8.249 8.210 0.027 -0.139 0.480 59 P HA 0.141 4.611 4.420 0.083 0.000 0.245 59 P C -0.191 177.160 177.300 0.086 0.000 1.203 59 P CA 0.295 63.439 63.100 0.073 0.000 0.792 59 P CB 0.650 32.389 31.700 0.064 0.000 0.997 60 E N -0.700 119.532 120.200 0.053 0.000 2.261 60 E HA -0.025 4.348 4.350 0.037 0.000 0.308 60 E C -0.450 176.154 176.600 0.007 0.000 1.400 60 E CA -0.683 55.734 56.400 0.029 0.000 1.542 60 E CB -1.817 27.890 29.700 0.011 0.000 1.369 60 E HN 0.004 8.339 8.360 0.042 0.050 0.493 61 E N 2.428 122.650 120.200 0.036 0.000 2.006 61 E HA -0.145 4.198 4.350 -0.011 0.000 0.192 61 E C 0.385 176.866 176.600 -0.198 0.000 0.993 61 E CA 1.123 57.513 56.400 -0.016 0.000 0.808 61 E CB 0.555 30.335 29.700 0.134 0.000 0.764 61 E HN -0.113 8.226 8.360 0.107 0.086 0.449 62 G N -2.405 106.168 108.800 -0.378 0.000 4.782 62 G HA2 -0.063 3.723 3.960 -0.291 0.000 0.221 62 G HA3 -0.063 3.551 3.960 -0.577 0.000 0.221 62 G C -0.371 174.115 174.900 -0.690 0.000 0.706 62 G CA 0.056 44.848 45.100 -0.514 0.000 1.108 62 G HN 0.252 8.388 8.290 -0.258 0.000 0.722 63 F N 0.743 120.631 119.950 -0.103 0.000 2.798 63 F HA 0.228 4.568 4.527 -0.310 0.000 0.333 63 F C -0.475 175.136 175.800 -0.316 0.000 1.324 63 F CA -1.922 55.938 58.000 -0.234 0.000 1.183 63 F CB 0.259 39.207 39.000 -0.086 0.000 1.132 63 F HN -0.156 8.089 8.300 -0.091 0.000 0.521 64 I N 2.031 122.515 120.570 -0.143 0.000 2.311 64 I HA -0.193 3.991 4.170 0.023 0.000 0.297 64 I C 0.205 176.256 176.117 -0.111 0.000 1.131 64 I CA -0.176 61.084 61.300 -0.067 0.000 1.289 64 I CB -0.916 37.064 38.000 -0.034 0.000 1.446 64 I HN -0.360 7.690 8.210 -0.169 0.059 0.524 65 H N 8.640 127.766 119.070 0.093 0.000 2.284 65 H HA -0.004 4.599 4.556 0.078 0.000 0.314 65 H C 0.638 176.009 175.328 0.072 0.000 1.058 65 H CA 1.297 57.395 56.048 0.082 0.000 1.394 65 H CB 0.741 30.553 29.762 0.084 0.000 1.431 65 H HN 0.076 8.454 8.280 0.162 0.000 0.537 66 T N -5.162 109.532 114.554 0.234 0.000 4.093 66 T HA -0.445 4.007 4.350 0.170 0.000 0.334 66 T C 0.093 174.877 174.700 0.140 0.000 0.773 66 T CA 0.994 63.189 62.100 0.158 0.000 1.900 66 T CB -1.813 67.117 68.868 0.103 0.000 1.911 66 T HN 0.136 8.548 8.240 0.287 0.000 0.844 67 Q N -0.364 119.537 119.800 0.167 0.000 2.378 67 Q HA -0.248 4.150 4.340 0.097 0.000 0.205 67 Q C -0.158 175.927 176.000 0.141 0.000 0.954 67 Q CA 2.254 58.136 55.803 0.131 0.000 0.901 67 Q CB -0.276 28.538 28.738 0.127 0.000 0.981 67 Q HN 0.125 8.477 8.270 0.208 0.043 0.483 68 Y N -1.969 118.353 120.300 0.037 0.000 2.490 68 Y HA -0.116 4.445 4.550 0.019 0.000 0.285 68 Y C -0.493 175.424 175.900 0.028 0.000 1.117 68 Y CA 0.733 58.848 58.100 0.024 0.000 1.262 68 Y CB 0.124 38.593 38.460 0.014 0.000 1.043 68 Y HN -0.329 8.080 8.280 0.267 0.031 0.553 69 G N -2.287 106.556 108.800 0.071 0.000 2.509 69 G HA2 -0.286 3.697 3.960 0.039 0.000 0.256 69 G HA3 -0.286 3.634 3.960 -0.066 0.000 0.256 69 G C -0.831 174.107 174.900 0.063 0.000 1.152 69 G CA -0.044 45.065 45.100 0.013 0.000 0.951 69 G HN -0.413 7.779 8.290 0.140 0.182 0.559 70 Q N -1.507 118.299 119.800 0.010 0.000 2.449 70 Q HA -0.241 4.112 4.340 0.023 0.000 0.351 70 Q C -0.875 175.165 176.000 0.067 0.000 1.456 70 Q CA 0.993 56.829 55.803 0.054 0.000 0.951 70 Q CB -1.923 26.898 28.738 0.139 0.000 1.153 70 Q HN 0.361 8.604 8.270 -0.045 0.000 0.341 71 K N -3.891 116.535 120.400 0.044 0.000 2.548 71 K HA 0.300 4.649 4.320 0.048 0.000 0.209 71 K C -1.544 175.074 176.600 0.030 0.000 1.420 71 K CA 0.022 56.334 56.287 0.042 0.000 0.985 71 K CB -0.885 31.640 32.500 0.042 0.000 1.249 71 K HN 0.055 8.322 8.250 0.030 0.000 0.557 72 P HA 0.370 4.801 4.420 0.019 0.000 0.268 72 P C -0.785 176.526 177.300 0.019 0.000 1.329 72 P CA -0.527 62.585 63.100 0.019 0.000 0.899 72 P CB 0.915 32.625 31.700 0.015 0.000 1.378 73 E N -2.194 118.020 120.200 0.023 0.000 3.437 73 E HA -0.447 3.920 4.350 0.029 0.000 0.407 73 E C -0.378 176.233 176.600 0.019 0.000 1.489 73 E CA 1.848 58.263 56.400 0.024 0.000 1.375 73 E CB -1.502 28.212 29.700 0.023 0.000 1.472 73 E HN 0.180 8.473 8.360 0.027 0.083 0.418 74 Q N 0.148 119.959 119.800 0.018 0.000 2.436 74 Q HA -0.222 4.128 4.340 0.017 0.000 0.362 74 Q C -2.222 173.790 176.000 0.020 0.000 1.423 74 Q CA -0.390 55.423 55.803 0.018 0.000 1.014 74 Q CB -0.413 28.337 28.738 0.019 0.000 1.177 74 Q HN -0.024 8.257 8.270 0.018 0.000 0.324 75 P HA 0.100 4.532 4.420 0.021 0.000 0.249 75 P C -1.320 175.992 177.300 0.019 0.000 1.229 75 P CA 0.162 63.274 63.100 0.020 0.000 0.788 75 P CB 0.085 31.796 31.700 0.019 0.000 1.072 76 S N 0.410 116.122 115.700 0.020 0.000 2.592 76 S HA 0.088 4.569 4.470 0.019 0.000 0.305 76 S C 0.602 175.219 174.600 0.029 0.000 1.118 76 S CA -1.198 57.014 58.200 0.021 0.000 1.075 76 S CB -0.910 62.300 63.200 0.017 0.000 1.107 76 S HN -0.539 7.703 8.310 0.020 0.080 0.503 77 G N 4.560 113.380 108.800 0.033 0.000 2.583 77 G HA2 -0.328 3.658 3.960 0.044 0.000 0.292 77 G HA3 -0.328 3.666 3.960 0.057 0.000 0.292 77 G C -1.880 173.058 174.900 0.064 0.000 1.203 77 G CA -0.020 45.110 45.100 0.049 0.000 0.987 77 G HN -0.298 8.008 8.290 0.026 0.000 0.554 78 A N 1.229 124.111 122.820 0.103 0.000 2.540 78 A HA 0.218 4.591 4.320 0.088 0.000 0.297 78 A C -2.064 175.616 177.584 0.161 0.000 1.056 78 A CA -0.193 51.923 52.037 0.131 0.000 0.700 78 A CB 2.084 21.178 19.000 0.157 0.000 1.280 78 A HN 0.005 8.225 8.150 0.116 0.000 0.398 79 S N 0.905 116.669 115.700 0.107 0.000 3.493 79 S HA -0.328 4.168 4.470 0.042 0.000 0.825 79 S C -1.053 173.551 174.600 0.007 0.000 1.181 79 S CA 0.714 58.944 58.200 0.050 0.000 1.045 79 S CB 0.239 63.444 63.200 0.009 0.000 0.630 79 S HN 0.201 8.706 8.310 0.089 -0.142 0.345 80 A N -0.064 122.742 122.820 -0.024 0.000 2.635 80 A HA 0.181 4.486 4.320 -0.024 0.000 0.279 80 A C -0.309 177.233 177.584 -0.069 0.000 1.122 80 A CA 0.170 52.187 52.037 -0.034 0.000 0.965 80 A CB 0.840 19.827 19.000 -0.021 0.000 1.221 80 A HN 0.264 8.397 8.150 -0.029 0.000 0.566 81 G N -1.163 107.574 108.800 -0.105 0.000 2.449 81 G HA2 0.121 3.988 3.960 -0.155 0.000 0.192 81 G HA3 0.121 3.940 3.960 -0.235 0.000 0.192 81 G C 0.971 175.748 174.900 -0.205 0.000 1.776 81 G CA 0.072 45.065 45.100 -0.179 0.000 0.699 81 G HN -0.147 8.086 8.290 -0.095 0.000 0.745 82 H N 1.724 120.704 119.070 -0.150 0.000 2.290 82 H HA -0.126 4.355 4.556 -0.126 0.000 0.298 82 H C 0.414 175.584 175.328 -0.264 0.000 1.087 82 H CA 1.781 57.716 56.048 -0.188 0.000 1.291 82 H CB 0.102 29.733 29.762 -0.219 0.000 1.369 82 H HN 0.183 8.323 8.280 -0.233 0.000 0.492 83 R N -4.686 115.644 120.500 -0.283 0.000 4.000 83 R HA -0.330 3.760 4.340 -0.418 0.000 0.425 83 R C -1.265 174.669 176.300 -0.611 0.000 0.241 83 R CA 0.712 56.586 56.100 -0.378 0.000 1.350 83 R CB -0.034 30.194 30.300 -0.119 0.000 1.117 83 R HN -0.330 7.769 8.270 -0.285 0.000 0.506 84 F N -3.981 115.984 119.950 0.026 0.000 2.496 84 F HA 0.470 5.041 4.527 -0.039 -0.067 0.274 84 F C -1.559 174.269 175.800 0.048 0.000 0.924 84 F CA 1.263 59.275 58.000 0.021 0.000 1.147 84 F CB -0.091 38.950 39.000 0.068 0.000 0.969 84 F HN 0.374 8.716 8.300 0.070 0.000 0.749 85 P HA -0.136 4.352 4.420 0.114 0.000 0.242 85 P C -0.783 176.561 177.300 0.074 0.000 1.198 85 P CA 1.859 65.031 63.100 0.119 0.000 0.756 85 P CB -1.037 30.709 31.700 0.077 0.000 0.911 86 Q N -4.588 115.247 119.800 0.059 0.000 2.319 86 Q HA 0.050 4.412 4.340 0.038 0.000 0.202 86 Q C 0.267 176.294 176.000 0.044 0.000 0.896 86 Q CA -0.373 55.452 55.803 0.036 0.000 0.942 86 Q CB -0.722 28.025 28.738 0.014 0.000 1.083 86 Q HN -0.096 8.068 8.270 0.061 0.143 0.510 87 G N -0.514 108.316 108.800 0.049 0.000 4.167 87 G HA2 -0.111 3.915 3.960 0.111 0.000 0.201 87 G HA3 -0.111 3.859 3.960 0.017 0.000 0.201 87 G C -0.847 174.117 174.900 0.107 0.000 1.186 87 G CA 0.532 45.669 45.100 0.062 0.000 0.979 87 G HN -0.477 7.789 8.290 0.075 0.070 0.460 88 Y N 0.911 121.125 120.300 -0.144 0.000 2.942 88 Y HA -0.389 4.133 4.550 -0.048 0.000 0.149 88 Y C -1.543 174.336 175.900 -0.036 0.000 1.751 88 Y CA 0.906 58.963 58.100 -0.071 0.000 0.938 88 Y CB -1.650 36.810 38.460 0.001 0.000 1.525 88 Y HN -0.287 8.136 8.280 -0.020 -0.155 0.350 89 H N 2.215 121.217 119.070 -0.114 0.000 2.336 89 H HA 0.340 4.802 4.556 -0.157 0.000 0.230 89 H C -1.110 174.110 175.328 -0.180 0.000 1.426 89 H CA -1.967 54.001 56.048 -0.134 0.000 1.359 89 H CB -0.349 29.391 29.762 -0.036 0.000 1.555 89 H HN 0.012 7.901 8.280 -0.652 0.000 0.512 90 S N 1.368 116.912 115.700 -0.259 0.000 2.414 90 S HA -0.067 4.355 4.470 -0.080 0.000 0.290 90 S C 0.358 174.901 174.600 -0.095 0.000 1.160 90 S CA -0.517 57.572 58.200 -0.185 0.000 1.069 90 S CB 0.517 63.521 63.200 -0.327 0.000 1.012 90 S HN -0.283 7.692 8.310 -0.559 0.000 0.510 91 D N 3.973 124.355 120.400 -0.030 0.000 2.349 91 D HA -0.142 4.482 4.640 -0.028 0.000 0.215 91 D C -0.240 176.044 176.300 -0.028 0.000 1.016 91 D CA 0.686 54.672 54.000 -0.024 0.000 0.870 91 D CB 0.381 41.173 40.800 -0.014 0.000 0.917 91 D HN 0.448 8.818 8.370 -0.001 0.000 0.524 92 K N 1.763 122.142 120.400 -0.034 0.000 2.220 92 K HA -0.016 4.291 4.320 -0.022 0.000 0.283 92 K C -0.159 176.419 176.600 -0.037 0.000 1.098 92 K CA -0.260 56.009 56.287 -0.031 0.000 0.928 92 K CB -0.863 31.621 32.500 -0.028 0.000 1.214 92 K HN -0.083 8.092 8.250 -0.039 0.051 0.442 93 R N 3.815 124.299 120.500 -0.026 0.000 2.596 93 R HA 0.223 4.547 4.340 -0.026 0.000 0.369 93 R C -0.401 175.890 176.300 -0.014 0.000 1.042 93 R CA -0.483 55.604 56.100 -0.022 0.000 1.120 93 R CB 0.173 30.463 30.300 -0.017 0.000 1.353 93 R HN 0.057 8.314 8.270 -0.021 0.000 0.564 94 R N -0.782 119.710 120.500 -0.014 0.000 2.319 94 R HA 0.019 4.354 4.340 -0.008 0.000 0.204 94 R C -0.704 175.591 176.300 -0.009 0.000 0.954 94 R CA 0.334 56.428 56.100 -0.010 0.000 1.066 94 R CB -0.349 29.946 30.300 -0.009 0.000 0.991 94 R HN -0.116 8.076 8.270 -0.017 0.068 0.486 95 L N 0.698 121.915 121.223 -0.011 0.000 2.278 95 L HA 0.158 4.493 4.340 -0.009 0.000 0.287 95 L C -0.056 176.810 176.870 -0.007 0.000 1.072 95 L CA -0.604 54.230 54.840 -0.010 0.000 0.819 95 L CB -1.462 40.588 42.059 -0.015 0.000 1.176 95 L HN -0.312 7.801 8.230 -0.014 0.108 0.435 96 S N 4.287 119.984 115.700 -0.004 0.000 2.448 96 S HA 0.121 4.590 4.470 -0.002 0.000 0.271 96 S C 1.026 175.625 174.600 -0.002 0.000 1.145 96 S CA -0.366 57.833 58.200 -0.002 0.000 1.022 96 S CB 1.017 64.216 63.200 -0.001 0.000 1.202 96 S HN 0.092 8.399 8.310 -0.004 0.000 0.479 97 K N -1.608 118.792 120.400 -0.000 0.000 4.378 97 K HA -0.378 3.943 4.320 0.001 0.000 0.416 97 K C -1.398 175.202 176.600 0.000 0.000 0.469 97 K CA 1.463 57.750 56.287 0.000 0.000 1.807 97 K CB -1.305 31.195 32.500 0.000 0.000 0.965 97 K HN 0.311 8.561 8.250 -0.000 0.000 0.530 98 A N 1.272 124.092 122.820 0.000 0.000 2.444 98 A HA 0.070 4.390 4.320 0.001 0.000 0.273 98 A C 0.606 178.191 177.584 0.002 0.000 1.136 98 A CA 0.148 52.185 52.037 0.001 0.000 0.799 98 A CB 0.094 19.094 19.000 0.001 0.000 1.081 98 A HN -0.211 7.807 8.150 -0.001 0.132 0.509 99 S N 8.146 123.847 115.700 0.002 0.000 3.864 99 S HA -0.055 4.417 4.470 0.002 0.000 0.202 99 S C -0.015 174.587 174.600 0.003 0.000 1.402 99 S CA -0.470 57.731 58.200 0.002 0.000 1.072 99 S CB -1.151 62.050 63.200 0.001 0.000 1.383 99 S HN 0.678 8.989 8.310 0.001 0.000 0.458 100 S N 3.245 118.948 115.700 0.005 0.000 2.942 100 S HA -0.043 4.430 4.470 0.005 0.000 0.244 100 S C 0.334 174.938 174.600 0.007 0.000 1.011 100 S CA 0.845 59.049 58.200 0.007 0.000 1.102 100 S CB -0.481 62.725 63.200 0.011 0.000 0.812 100 S HN -0.078 8.157 8.310 0.005 0.078 0.486 101 K N 0.448 120.851 120.400 0.005 0.000 2.356 101 K HA 0.038 4.362 4.320 0.006 0.000 0.195 101 K C 0.172 176.774 176.600 0.004 0.000 1.037 101 K CA 0.821 57.111 56.287 0.005 0.000 1.014 101 K CB 0.360 32.862 32.500 0.004 0.000 0.815 101 K HN -0.300 7.821 8.250 0.004 0.131 0.507 102 A N -0.201 122.620 122.820 0.002 0.000 2.701 102 A HA 0.492 4.812 4.320 0.001 0.000 0.297 102 A C -1.040 176.543 177.584 -0.000 0.000 1.197 102 A CA -1.226 50.812 52.037 0.001 0.000 0.963 102 A CB 0.166 19.166 19.000 0.000 0.000 1.175 102 A HN -0.591 7.529 8.150 0.002 0.032 0.531 103 R N -1.541 118.959 120.500 0.000 0.000 2.328 103 R HA -0.086 4.252 4.340 -0.003 0.000 0.206 103 R C -0.307 175.990 176.300 -0.005 0.000 0.990 103 R CA 0.968 57.067 56.100 -0.002 0.000 1.085 103 R CB -0.555 29.746 30.300 0.001 0.000 0.998 103 R HN 0.220 8.419 8.270 0.003 0.073 0.484 104 S N -2.309 113.388 115.700 -0.004 0.000 2.650 104 S HA -0.035 4.430 4.470 -0.008 0.000 0.219 104 S C -0.151 174.445 174.600 -0.007 0.000 0.960 104 S CA 0.348 58.545 58.200 -0.006 0.000 0.925 104 S CB -0.111 63.087 63.200 -0.003 0.000 0.775 104 S HN -0.302 7.893 8.310 -0.002 0.114 0.525 105 D N 0.413 120.809 120.400 -0.007 0.000 4.286 105 D HA -0.569 4.067 4.640 -0.007 0.000 0.203 105 D C 0.318 176.615 176.300 -0.005 0.000 1.071 105 D CA 3.821 57.816 54.000 -0.007 0.000 2.291 105 D CB -1.093 39.702 40.800 -0.009 0.000 1.164 105 D HN -0.486 7.761 8.370 -0.006 0.119 0.407 106 D N -1.109 119.288 120.400 -0.005 0.000 4.471 106 D HA -0.350 4.288 4.640 -0.004 0.000 0.191 106 D C -0.096 176.202 176.300 -0.004 0.000 0.625 106 D CA 2.487 56.484 54.000 -0.004 0.000 1.190 106 D CB -0.425 40.373 40.800 -0.003 0.000 0.677 106 D HN -0.002 8.318 8.370 -0.006 0.047 0.467 107 L N -6.538 114.683 121.223 -0.003 0.000 3.616 107 L HA 0.308 4.646 4.340 -0.003 0.000 0.363 107 L C 0.036 176.904 176.870 -0.002 0.000 1.344 107 L CA 0.679 55.517 54.840 -0.003 0.000 0.997 107 L CB 1.218 43.276 42.059 -0.002 0.000 1.365 107 L HN -0.334 7.895 8.230 -0.003 0.000 0.607 108 S N 0.734 116.432 115.700 -0.002 0.000 2.588 108 S HA 0.208 4.677 4.470 -0.002 0.000 0.245 108 S C -1.060 173.539 174.600 -0.002 0.000 1.021 108 S CA 0.448 58.647 58.200 -0.002 0.000 1.006 108 S CB 1.200 64.399 63.200 -0.002 0.000 0.830 108 S HN -0.069 8.239 8.310 -0.003 0.000 0.468 109 V N 0.000 119.913 119.914 -0.002 0.000 2.409 109 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 109 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 109 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 109 V HN 0.000 8.111 8.190 -0.003 0.078 0.556