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 1v86_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDAG GGVGKELVDL KIIWNKTKHD VKVPLDSTGS ELKQKIHSIT DATA SEQUENCE GLPPAMQKVM YKGLVPEDKT LREIKVTSGA KIMVVGSTIS GPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.946 116.646 115.700 -0.000 0.000 3.278 2 S HA -0.093 4.377 4.470 -0.000 0.000 0.857 2 S C -1.810 172.790 174.600 -0.000 0.000 1.108 2 S CA 0.244 58.444 58.200 -0.000 0.000 1.109 2 S CB 0.441 63.641 63.200 -0.000 0.000 0.774 2 S HN 0.054 8.363 8.310 -0.000 0.000 0.261 3 S N 2.538 118.238 115.700 -0.000 0.000 2.565 3 S HA 0.239 4.708 4.470 -0.000 0.000 0.274 3 S C -1.760 172.840 174.600 -0.000 0.000 1.144 3 S CA -0.011 58.188 58.200 -0.000 0.000 0.849 3 S CB 1.713 64.913 63.200 -0.000 0.000 1.103 3 S HN 0.286 8.596 8.310 -0.000 0.000 0.455 4 G N 1.075 109.875 108.800 -0.000 0.000 2.358 4 G HA2 0.462 4.422 3.960 -0.000 0.000 0.301 4 G HA3 0.462 4.422 3.960 -0.000 0.000 0.301 4 G C -2.396 172.504 174.900 -0.000 0.000 1.539 4 G CA -0.369 44.731 45.100 -0.000 0.000 0.893 4 G HN 0.526 8.816 8.290 -0.000 0.000 0.636 5 S N -0.807 114.893 115.700 -0.000 0.000 2.587 5 S HA 0.825 5.295 4.470 -0.000 0.000 0.269 5 S C -1.264 173.336 174.600 -0.000 0.000 1.154 5 S CA -0.169 58.031 58.200 -0.000 0.000 0.824 5 S CB 2.084 65.283 63.200 -0.000 0.000 1.118 5 S HN 0.546 8.856 8.310 -0.000 0.000 0.462 6 S N -0.422 115.278 115.700 -0.000 0.000 2.586 6 S HA 0.670 5.140 4.470 -0.000 0.000 0.277 6 S C -2.123 172.477 174.600 -0.000 0.000 1.131 6 S CA -0.110 58.090 58.200 -0.000 0.000 0.848 6 S CB 1.280 64.480 63.200 -0.000 0.000 1.091 6 S HN 0.364 8.674 8.310 -0.000 0.000 0.453 7 G N 1.281 110.081 108.800 -0.000 0.000 2.718 7 G HA2 0.579 4.539 3.960 -0.000 0.000 0.295 7 G HA3 0.579 4.539 3.960 -0.000 0.000 0.295 7 G C -2.763 172.137 174.900 -0.000 0.000 1.421 7 G CA -0.525 44.575 45.100 -0.000 0.000 0.902 7 G HN 0.344 8.634 8.290 -0.000 0.000 0.501 8 D N -0.844 119.556 120.400 -0.000 0.000 2.266 8 D HA 0.453 5.093 4.640 -0.000 0.000 0.218 8 D C -0.963 175.337 176.300 0.000 0.000 1.311 8 D CA -0.305 53.695 54.000 -0.000 0.000 0.918 8 D CB 1.316 42.116 40.800 0.000 0.000 1.530 8 D HN 0.746 9.116 8.370 0.000 0.000 0.514 9 A N 0.837 123.657 122.820 0.000 0.000 2.582 9 A HA 0.868 5.188 4.320 0.000 0.000 0.297 9 A C -0.993 176.591 177.584 0.000 0.000 1.059 9 A CA -0.040 51.997 52.037 0.000 0.000 0.705 9 A CB 2.154 21.154 19.000 0.000 0.000 1.279 9 A HN 0.579 8.729 8.150 -0.000 0.000 0.404 10 G N -0.047 108.753 108.800 0.000 0.000 3.349 10 G HA2 0.865 4.825 3.960 0.000 0.000 0.155 10 G HA3 0.865 4.825 3.960 -0.000 0.000 0.155 10 G C 0.010 174.910 174.900 0.000 0.000 1.219 10 G CA 0.292 45.392 45.100 0.000 0.000 1.356 10 G HN 2.125 10.415 8.290 0.000 0.000 0.687 11 G N -1.251 107.549 108.800 0.000 0.000 2.328 11 G HA2 -0.072 3.888 3.960 0.000 0.000 0.299 11 G HA3 -0.072 3.888 3.960 0.000 0.000 0.299 11 G C -0.634 174.266 174.900 0.000 0.000 1.435 11 G CA -0.395 44.706 45.100 0.000 0.000 0.865 11 G HN 0.185 8.475 8.290 0.000 0.000 0.601 12 G N 0.431 109.231 108.800 0.001 0.000 2.531 12 G HA2 -0.215 3.745 3.960 0.001 0.000 0.274 12 G HA3 -0.215 3.745 3.960 0.001 0.000 0.274 12 G C -0.933 173.968 174.900 0.001 0.000 1.159 12 G CA -0.424 44.676 45.100 0.001 0.000 0.969 12 G HN 0.064 8.354 8.290 0.001 0.000 0.554 13 V N 1.255 121.169 119.914 0.000 0.000 3.585 13 V HA -0.218 3.902 4.120 0.000 0.000 0.489 13 V C 0.429 176.524 176.094 0.001 0.000 0.682 13 V CA 0.209 62.509 62.300 0.000 0.000 2.013 13 V CB -0.265 31.558 31.823 0.000 0.000 2.442 13 V HN 0.314 8.505 8.190 0.000 0.000 0.504 14 G N 7.891 116.692 108.800 0.001 0.000 2.583 14 G HA2 0.084 4.044 3.960 0.002 0.000 0.215 14 G HA3 0.084 4.044 3.960 0.001 0.000 0.215 14 G C -0.758 174.142 174.900 0.001 0.000 1.481 14 G CA 0.241 45.341 45.100 0.001 0.000 0.948 14 G HN 0.107 8.397 8.290 0.001 0.000 0.511 15 K N 1.816 122.217 120.400 0.001 0.000 2.545 15 K HA 0.277 4.598 4.320 0.001 0.000 0.252 15 K C -0.699 175.901 176.600 -0.000 0.000 0.948 15 K CA -0.387 55.900 56.287 0.001 0.000 0.827 15 K CB 0.350 32.851 32.500 0.002 0.000 1.128 15 K HN -0.090 8.160 8.250 0.001 0.000 0.429 16 E N 2.756 122.956 120.200 -0.001 0.000 2.385 16 E HA -0.042 4.307 4.350 -0.002 0.000 0.254 16 E C -0.093 176.505 176.600 -0.003 0.000 1.228 16 E CA -0.848 55.551 56.400 -0.002 0.000 0.956 16 E CB 0.339 30.038 29.700 -0.002 0.000 1.116 16 E HN 0.112 8.472 8.360 -0.001 0.000 0.507 17 L N -1.578 119.642 121.223 -0.004 0.000 2.558 17 L HA -0.274 4.111 4.340 -0.006 -0.049 0.301 17 L C 0.281 177.146 176.870 -0.008 0.000 1.267 17 L CA 0.065 54.901 54.840 -0.006 0.000 0.854 17 L CB -0.708 41.346 42.059 -0.007 0.000 1.103 17 L HN 0.068 8.295 8.230 -0.004 0.000 0.522 18 V N 1.699 121.606 119.914 -0.011 0.000 2.567 18 V HA 0.040 4.153 4.120 -0.012 0.000 0.289 18 V C -1.433 174.649 176.094 -0.021 0.000 1.049 18 V CA -1.853 60.438 62.300 -0.016 0.000 0.969 18 V CB 2.483 34.295 31.823 -0.019 0.000 0.995 18 V HN 1.002 9.077 8.190 -0.012 0.107 0.471 19 D N 8.717 129.104 120.400 -0.020 0.000 2.312 19 D HA 0.247 5.024 4.640 -0.015 -0.147 0.252 19 D C -0.917 175.360 176.300 -0.039 0.000 1.150 19 D CA 1.138 55.126 54.000 -0.021 0.000 0.870 19 D CB 0.711 41.502 40.800 -0.014 0.000 1.153 19 D HN -0.082 8.278 8.370 -0.017 0.000 0.457 20 L N 1.838 123.038 121.223 -0.038 0.000 2.388 20 L HA 0.385 4.671 4.340 -0.090 0.000 0.264 20 L C -1.356 175.493 176.870 -0.035 0.000 0.998 20 L CA -1.378 53.424 54.840 -0.063 0.000 0.817 20 L CB 4.137 46.148 42.059 -0.079 0.000 1.338 20 L HN 0.359 8.575 8.230 -0.022 0.000 0.414 21 K N 1.807 122.177 120.400 -0.049 0.000 2.263 21 K HA 0.262 4.718 4.320 0.001 -0.135 0.272 21 K C -1.105 175.493 176.600 -0.003 0.000 1.033 21 K CA -0.860 55.415 56.287 -0.019 0.000 0.884 21 K CB 1.265 33.750 32.500 -0.025 0.000 1.107 21 K HN -0.234 7.964 8.250 -0.087 0.000 0.460 22 I N 5.748 126.343 120.570 0.041 0.000 2.278 22 I HA -0.053 4.147 4.170 0.051 0.000 0.300 22 I C -0.564 175.607 176.117 0.090 0.000 1.174 22 I CA -1.383 59.967 61.300 0.083 0.000 1.347 22 I CB -2.361 35.742 38.000 0.172 0.000 1.473 22 I HN 0.058 8.305 8.210 0.062 0.000 0.595 23 I N 7.935 128.551 120.570 0.076 0.000 2.416 23 I HA 0.306 4.742 4.170 0.065 -0.228 0.288 23 I C -1.092 175.162 176.117 0.229 0.000 1.051 23 I CA -2.379 58.981 61.300 0.100 0.000 1.375 23 I CB -1.057 36.984 38.000 0.067 0.000 1.407 23 I HN 0.605 8.753 8.210 0.049 0.091 0.516 24 W N 8.961 130.252 121.300 -0.014 0.000 3.473 24 W HA 0.224 5.052 4.660 0.013 -0.161 0.324 24 W C -1.216 175.301 176.519 -0.002 0.000 1.099 24 W CA -0.626 56.723 57.345 0.007 0.000 1.277 24 W CB 2.402 31.882 29.460 0.034 0.000 1.216 24 W HN -0.307 7.980 8.180 0.179 0.000 0.423 25 N N 7.936 126.690 118.700 0.090 0.000 2.858 25 N HA -0.456 4.268 4.740 -0.026 0.000 0.221 25 N C -0.975 174.505 175.510 -0.050 0.000 0.175 25 N CA 3.159 56.156 53.050 -0.089 0.000 4.001 25 N CB -0.463 37.821 38.487 -0.338 0.000 0.946 25 N HN 0.689 9.235 8.380 0.276 0.000 0.234 26 K N -2.207 118.148 120.400 -0.075 0.000 3.409 26 K HA 0.184 4.485 4.320 -0.031 0.000 0.141 26 K C -1.665 174.881 176.600 -0.089 0.000 0.943 26 K CA -0.201 56.050 56.287 -0.060 0.000 0.969 26 K CB 0.702 33.167 32.500 -0.058 0.000 0.637 26 K HN 0.304 8.441 8.250 -0.114 0.044 0.386 27 T N -0.110 114.381 114.554 -0.106 0.000 2.932 27 T HA 0.233 4.459 4.350 -0.206 0.000 0.289 27 T C -1.770 172.778 174.700 -0.252 0.000 1.039 27 T CA -1.180 60.789 62.100 -0.219 0.000 1.024 27 T CB 2.280 70.991 68.868 -0.262 0.000 1.090 27 T HN -0.407 7.799 8.240 -0.056 0.000 0.496 28 K N 1.736 121.907 120.400 -0.382 0.000 2.656 28 K HA 0.254 4.474 4.320 -0.166 0.000 0.241 28 K C -1.233 175.199 176.600 -0.280 0.000 0.967 28 K CA -0.530 55.611 56.287 -0.244 0.000 0.946 28 K CB 1.646 34.080 32.500 -0.110 0.000 1.164 28 K HN 0.188 8.168 8.250 -0.451 0.000 0.459 29 H N 4.303 123.394 119.070 0.035 0.000 2.541 29 H HA 0.169 4.737 4.556 0.020 0.000 0.316 29 H C -0.965 174.370 175.328 0.012 0.000 1.043 29 H CA -1.632 54.432 56.048 0.026 0.000 1.232 29 H CB 1.626 31.413 29.762 0.041 0.000 1.406 29 H HN -0.104 8.137 8.280 -0.065 0.000 0.469 30 D N 5.879 126.350 120.400 0.118 0.000 2.352 30 D HA 0.300 5.126 4.640 0.041 -0.162 0.245 30 D C -0.355 175.975 176.300 0.049 0.000 1.224 30 D CA 0.434 54.468 54.000 0.058 0.000 0.879 30 D CB 0.097 40.919 40.800 0.037 0.000 1.057 30 D HN 0.393 8.838 8.370 0.126 0.000 0.491 31 V N -0.465 119.469 119.914 0.033 0.000 2.680 31 V HA 0.488 4.616 4.120 0.014 0.000 0.309 31 V C -1.907 174.187 176.094 0.000 0.000 1.052 31 V CA -2.163 60.147 62.300 0.016 0.000 0.908 31 V CB 3.249 35.082 31.823 0.016 0.000 1.001 31 V HN 0.031 8.238 8.190 0.028 0.000 0.431 32 K N 6.039 126.437 120.400 -0.004 0.000 2.316 32 K HA 0.422 4.943 4.320 -0.010 -0.207 0.267 32 K C -1.060 175.533 176.600 -0.010 0.000 1.025 32 K CA -1.175 55.108 56.287 -0.008 0.000 0.896 32 K CB 0.760 33.256 32.500 -0.005 0.000 1.124 32 K HN 0.141 8.389 8.250 -0.003 0.000 0.451 33 V N -0.119 119.787 119.914 -0.013 0.000 2.914 33 V HA 0.570 4.683 4.120 -0.011 0.000 0.314 33 V C -3.181 172.906 176.094 -0.012 0.000 1.084 33 V CA -4.252 58.040 62.300 -0.013 0.000 0.963 33 V CB 2.695 34.509 31.823 -0.016 0.000 1.025 33 V HN 0.530 8.710 8.190 -0.016 0.000 0.432 34 P HA 0.191 4.608 4.420 -0.006 0.000 0.278 34 P C 0.027 177.323 177.300 -0.006 0.000 1.238 34 P CA -0.561 62.535 63.100 -0.006 0.000 0.794 34 P CB 0.750 32.448 31.700 -0.004 0.000 0.955 35 L N 2.004 123.225 121.223 -0.003 0.000 2.465 35 L HA -0.198 4.140 4.340 -0.003 0.000 0.224 35 L C 1.226 178.097 176.870 0.002 0.000 1.145 35 L CA 2.023 56.863 54.840 -0.000 0.000 0.834 35 L CB -0.401 41.659 42.059 0.003 0.000 0.944 35 L HN 0.356 8.584 8.230 -0.003 0.000 0.451 36 D N -3.976 116.425 120.400 0.001 0.000 2.378 36 D HA -0.120 4.522 4.640 0.004 0.000 0.227 36 D C -0.265 176.036 176.300 0.002 0.000 1.012 36 D CA 1.361 55.362 54.000 0.002 0.000 0.905 36 D CB -0.088 40.713 40.800 0.001 0.000 0.895 36 D HN 0.082 8.403 8.370 -0.000 0.049 0.532 37 S N -0.105 115.595 115.700 0.000 0.000 2.516 37 S HA -0.071 4.540 4.470 -0.000 -0.142 0.282 37 S C -0.310 174.292 174.600 0.002 0.000 1.286 37 S CA 1.380 59.580 58.200 -0.000 0.000 1.066 37 S CB 0.744 63.942 63.200 -0.004 0.000 0.884 37 S HN -0.644 7.477 8.310 -0.001 0.188 0.491 38 T N 3.448 118.003 114.554 0.002 0.000 2.919 38 T HA -0.059 4.295 4.350 0.006 0.000 0.302 38 T C 1.585 176.287 174.700 0.004 0.000 1.031 38 T CA -0.202 61.900 62.100 0.004 0.000 1.127 38 T CB 0.758 69.627 68.868 0.003 0.000 0.952 38 T HN 0.036 8.277 8.240 0.002 0.000 0.540 39 G N 2.137 110.942 108.800 0.008 0.000 2.532 39 G HA2 -0.381 3.587 3.960 0.013 0.000 0.222 39 G HA3 -0.381 3.883 3.960 0.013 -0.296 0.222 39 G C 0.511 175.413 174.900 0.003 0.000 1.102 39 G CA 2.070 47.176 45.100 0.010 0.000 0.742 39 G HN 0.416 8.608 8.290 0.010 0.104 0.577 40 S N -0.005 115.695 115.700 0.001 0.000 2.395 40 S HA -0.179 4.381 4.470 -0.006 -0.094 0.225 40 S C 1.782 176.380 174.600 -0.003 0.000 1.027 40 S CA 2.585 60.783 58.200 -0.004 0.000 0.965 40 S CB -0.358 62.840 63.200 -0.005 0.000 0.812 40 S HN -0.167 8.102 8.310 0.002 0.042 0.482 41 E N 2.252 122.452 120.200 -0.000 0.000 2.110 41 E HA -0.319 4.034 4.350 0.005 0.000 0.193 41 E C 2.337 178.938 176.600 0.002 0.000 0.988 41 E CA 2.764 59.166 56.400 0.002 0.000 0.804 41 E CB -0.178 29.523 29.700 0.002 0.000 0.745 41 E HN -0.094 8.143 8.360 0.000 0.123 0.458 42 L N -1.247 119.973 121.223 -0.004 0.000 2.010 42 L HA -0.485 3.848 4.340 -0.012 0.000 0.219 42 L C 1.796 178.660 176.870 -0.010 0.000 1.077 42 L CA 3.296 58.130 54.840 -0.010 0.000 0.773 42 L CB -0.415 41.638 42.059 -0.011 0.000 0.892 42 L HN -0.314 7.911 8.230 -0.003 0.004 0.436 43 K N -2.029 118.364 120.400 -0.011 0.000 2.015 43 K HA -0.412 3.889 4.320 -0.033 0.000 0.216 43 K C 2.541 179.159 176.600 0.029 0.000 1.052 43 K CA 3.524 59.802 56.287 -0.014 0.000 0.937 43 K CB -1.095 31.389 32.500 -0.028 0.000 0.719 43 K HN -0.554 7.699 8.250 -0.011 -0.009 0.446 44 Q N -3.030 116.797 119.800 0.046 0.000 2.364 44 Q HA -0.191 4.295 4.340 0.244 0.000 0.207 44 Q C 3.111 179.148 176.000 0.062 0.000 0.970 44 Q CA 2.728 58.601 55.803 0.116 0.000 0.888 44 Q CB -0.558 28.232 28.738 0.086 0.000 0.951 44 Q HN -0.369 7.859 8.270 0.023 0.056 0.469 45 K N -0.187 120.225 120.400 0.019 0.000 2.167 45 K HA -0.105 4.207 4.320 -0.013 0.000 0.203 45 K C 1.804 178.392 176.600 -0.020 0.000 1.052 45 K CA 1.787 58.069 56.287 -0.007 0.000 0.956 45 K CB -0.248 32.246 32.500 -0.010 0.000 0.735 45 K HN 0.253 8.302 8.250 0.014 0.210 0.451 46 I N -0.690 119.871 120.570 -0.016 0.000 2.494 46 I HA -0.211 3.942 4.170 -0.029 0.000 0.250 46 I C 1.268 177.359 176.117 -0.043 0.000 1.112 46 I CA 3.111 64.388 61.300 -0.039 0.000 1.438 46 I CB 0.455 38.411 38.000 -0.073 0.000 1.111 46 I HN 0.358 8.357 8.210 -0.005 0.207 0.431 47 H N 2.010 121.022 119.070 -0.097 0.000 2.422 47 H HA -0.226 4.252 4.556 -0.129 0.000 0.298 47 H C 2.677 177.979 175.328 -0.044 0.000 1.098 47 H CA 3.630 59.624 56.048 -0.089 0.000 1.315 47 H CB -0.081 29.635 29.762 -0.077 0.000 1.382 47 H HN 0.781 9.000 8.280 0.095 0.118 0.523 48 S N -0.910 114.586 115.700 -0.339 0.000 2.469 48 S HA -0.210 3.918 4.470 -0.570 0.000 0.238 48 S C 0.596 175.070 174.600 -0.209 0.000 0.998 48 S CA 2.534 60.527 58.200 -0.344 0.000 0.957 48 S CB 0.054 63.153 63.200 -0.168 0.000 0.764 48 S HN -0.408 7.807 8.310 -0.136 0.014 0.514 49 I N -1.242 119.248 120.570 -0.133 0.000 3.393 49 I HA 0.026 4.136 4.170 -0.101 0.000 0.250 49 I C 1.478 177.601 176.117 0.011 0.000 1.122 49 I CA 0.923 62.179 61.300 -0.072 0.000 1.484 49 I CB 0.985 38.962 38.000 -0.038 0.000 1.468 49 I HN -0.136 7.802 8.210 -0.115 0.203 0.461 50 T N -2.029 112.561 114.554 0.059 0.000 2.778 50 T HA -0.409 4.289 4.350 0.581 0.000 0.269 50 T C 1.610 176.464 174.700 0.257 0.000 1.050 50 T CA 2.579 64.809 62.100 0.217 0.000 1.137 50 T CB 0.369 69.034 68.868 -0.339 0.000 0.860 50 T HN 0.427 8.557 8.240 -0.004 0.108 0.468 51 G N 1.663 110.505 108.800 0.070 0.000 2.184 51 G HA2 -0.361 3.655 3.960 -0.040 0.000 0.264 51 G HA3 -0.361 3.666 3.960 0.112 0.000 0.264 51 G C -1.160 173.871 174.900 0.218 0.000 0.975 51 G CA 0.434 45.590 45.100 0.094 0.000 0.642 51 G HN 0.164 8.290 8.290 -0.044 0.138 0.536 52 L N -3.696 117.629 121.223 0.170 0.000 2.431 52 L HA 0.530 4.970 4.340 0.168 0.000 0.260 52 L C -2.260 174.650 176.870 0.068 0.000 1.098 52 L CA -2.785 52.124 54.840 0.115 0.000 0.800 52 L CB 0.477 42.541 42.059 0.007 0.000 1.210 52 L HN -1.116 7.060 8.230 0.049 0.084 0.465 53 P HA 0.386 4.673 4.420 -0.222 0.000 0.275 53 P C -1.510 175.710 177.300 -0.134 0.000 1.228 53 P CA -2.070 60.960 63.100 -0.118 0.000 0.786 53 P CB -0.803 30.851 31.700 -0.076 0.000 0.927 54 P HA -0.095 4.253 4.420 -0.120 0.000 0.220 54 P C 1.041 178.284 177.300 -0.094 0.000 1.152 54 P CA 1.737 64.761 63.100 -0.127 0.000 0.812 54 P CB -0.146 31.477 31.700 -0.128 0.000 0.792 55 A N -1.555 121.213 122.820 -0.087 0.000 1.978 55 A HA -0.174 4.115 4.320 -0.052 0.000 0.220 55 A C 1.003 178.559 177.584 -0.047 0.000 1.170 55 A CA 2.370 54.371 52.037 -0.059 0.000 0.636 55 A CB -0.671 18.299 19.000 -0.051 0.000 0.810 55 A HN 0.180 8.268 8.150 -0.104 0.000 0.448 56 M N -2.217 117.351 119.600 -0.052 0.000 2.756 56 M HA 0.138 4.605 4.480 -0.023 0.000 0.320 56 M C -1.387 174.874 176.300 -0.064 0.000 1.245 56 M CA -0.415 54.864 55.300 -0.035 0.000 0.972 56 M CB 0.066 32.660 32.600 -0.010 0.000 1.327 56 M HN -0.652 7.476 8.290 -0.066 0.122 0.505 57 Q N -2.026 117.721 119.800 -0.089 0.000 2.297 57 Q HA 0.212 4.448 4.340 -0.174 0.000 0.268 57 Q C -0.941 175.009 176.000 -0.083 0.000 1.045 57 Q CA -1.507 54.218 55.803 -0.131 0.000 0.861 57 Q CB 3.168 31.810 28.738 -0.161 0.000 1.344 57 Q HN -0.588 7.470 8.270 -0.077 0.165 0.452 58 K N 2.706 123.055 120.400 -0.086 0.000 2.579 58 K HA 0.197 4.499 4.320 -0.030 0.000 0.225 58 K C -1.213 175.368 176.600 -0.033 0.000 0.992 58 K CA -0.842 55.421 56.287 -0.040 0.000 1.018 58 K CB 0.315 32.808 32.500 -0.013 0.000 1.249 58 K HN 0.356 8.528 8.250 -0.130 0.000 0.489 59 V N 5.649 125.548 119.914 -0.025 0.000 2.356 59 V HA 0.059 4.173 4.120 -0.010 0.000 0.258 59 V C -0.825 175.284 176.094 0.026 0.000 1.065 59 V CA -0.364 61.933 62.300 -0.006 0.000 0.935 59 V CB -0.313 31.503 31.823 -0.012 0.000 1.061 59 V HN 0.425 8.599 8.190 -0.027 0.000 0.484 60 M N 6.079 125.710 119.600 0.052 0.000 2.238 60 M HA 0.243 4.765 4.480 0.071 0.000 0.278 60 M C -2.513 173.875 176.300 0.147 0.000 1.040 60 M CA 0.187 55.532 55.300 0.075 0.000 0.969 60 M CB 4.364 36.990 32.600 0.043 0.000 1.694 60 M HN -0.072 8.249 8.290 0.051 0.000 0.472 61 Y N 6.042 126.342 120.300 -0.001 0.000 2.426 61 Y HA 0.287 4.840 4.550 0.005 0.000 0.325 61 Y C -1.497 174.404 175.900 0.003 0.000 0.989 61 Y CA -1.692 56.409 58.100 0.003 0.000 1.284 61 Y CB 0.881 39.342 38.460 0.002 0.000 1.104 61 Y HN 0.006 8.389 8.280 0.172 0.000 0.481 62 K N 2.800 123.091 120.400 -0.183 0.000 2.971 62 K HA -0.342 3.894 4.320 -0.139 0.000 0.265 62 K C -0.830 175.631 176.600 -0.233 0.000 1.052 62 K CA 0.756 56.874 56.287 -0.282 0.000 0.780 62 K CB -0.725 31.477 32.500 -0.497 0.000 1.214 62 K HN 0.452 8.709 8.250 0.013 0.000 0.478 63 G N -4.368 104.352 108.800 -0.133 0.000 2.352 63 G HA2 -0.168 3.756 3.960 -0.060 0.000 0.305 63 G HA3 -0.168 3.727 3.960 -0.108 0.000 0.305 63 G C -2.706 172.175 174.900 -0.031 0.000 1.537 63 G CA -0.740 44.310 45.100 -0.084 0.000 0.959 63 G HN -0.551 7.656 8.290 -0.076 0.037 0.668 64 L N 0.507 121.720 121.223 -0.017 0.000 2.514 64 L HA -0.147 4.199 4.340 0.010 0.000 0.280 64 L C -0.124 176.754 176.870 0.013 0.000 1.223 64 L CA 0.774 55.615 54.840 0.001 0.000 0.864 64 L CB 0.170 42.227 42.059 -0.003 0.000 1.118 64 L HN 0.121 8.337 8.230 -0.023 0.000 0.494 65 V N 5.592 125.522 119.914 0.026 0.000 2.328 65 V HA 0.256 4.401 4.120 0.041 0.000 0.278 65 V C -2.020 174.086 176.094 0.021 0.000 1.021 65 V CA -2.996 59.326 62.300 0.037 0.000 0.838 65 V CB 0.504 32.361 31.823 0.057 0.000 0.999 65 V HN 0.178 8.382 8.190 0.024 0.000 0.447 66 P HA 0.205 4.629 4.420 0.007 0.000 0.279 66 P C -0.083 177.223 177.300 0.010 0.000 1.239 66 P CA -0.828 62.278 63.100 0.010 0.000 0.789 66 P CB 1.077 32.782 31.700 0.008 0.000 0.933 67 E N 1.107 121.309 120.200 0.005 0.000 2.442 67 E HA -0.207 4.145 4.350 0.005 0.000 0.195 67 E C 0.838 177.439 176.600 0.003 0.000 1.030 67 E CA 1.906 58.307 56.400 0.003 0.000 0.869 67 E CB 0.171 29.870 29.700 -0.002 0.000 0.857 67 E HN 0.283 8.644 8.360 0.003 0.000 0.505 68 D N -1.965 118.437 120.400 0.003 0.000 2.347 68 D HA -0.066 4.575 4.640 0.001 0.000 0.213 68 D C -0.780 175.523 176.300 0.004 0.000 0.985 68 D CA 0.767 54.769 54.000 0.003 0.000 0.879 68 D CB 0.233 41.034 40.800 0.002 0.000 0.919 68 D HN 0.053 8.389 8.370 0.003 0.036 0.526 69 K N -2.342 118.063 120.400 0.007 0.000 2.371 69 K HA 0.319 4.644 4.320 0.008 0.000 0.251 69 K C -0.540 176.068 176.600 0.013 0.000 0.934 69 K CA -1.405 54.888 56.287 0.010 0.000 0.798 69 K CB 2.884 35.390 32.500 0.011 0.000 1.204 69 K HN -0.903 7.199 8.250 0.008 0.153 0.427 70 T N -1.705 112.856 114.554 0.013 0.000 2.816 70 T HA 0.002 4.511 4.350 0.012 -0.151 0.282 70 T C 1.534 176.246 174.700 0.021 0.000 0.993 70 T CA -0.964 61.144 62.100 0.014 0.000 0.994 70 T CB 1.198 70.072 68.868 0.010 0.000 1.025 70 T HN 0.281 8.528 8.240 0.011 0.000 0.529 71 L N 0.912 122.148 121.223 0.021 0.000 1.978 71 L HA -0.441 3.927 4.340 0.047 0.000 0.218 71 L C 2.111 179.003 176.870 0.036 0.000 1.075 71 L CA 4.900 59.758 54.840 0.031 0.000 0.767 71 L CB -0.783 41.285 42.059 0.014 0.000 0.890 71 L HN 0.207 8.445 8.230 0.014 0.000 0.434 72 R N -3.651 116.863 120.500 0.024 0.000 2.211 72 R HA -0.403 3.954 4.340 0.028 0.000 0.240 72 R C 2.079 178.394 176.300 0.025 0.000 1.144 72 R CA 2.843 58.957 56.100 0.023 0.000 0.992 72 R CB -0.259 30.050 30.300 0.015 0.000 0.869 72 R HN -0.666 7.614 8.270 0.017 0.000 0.462 73 E N -1.775 118.440 120.200 0.025 0.000 2.201 73 E HA -0.102 4.259 4.350 0.019 0.000 0.193 73 E C 1.792 178.408 176.600 0.027 0.000 0.957 73 E CA 1.596 58.009 56.400 0.021 0.000 0.858 73 E CB 0.491 30.201 29.700 0.016 0.000 0.816 73 E HN -0.159 8.005 8.360 0.024 0.210 0.475 74 I N -2.980 117.612 120.570 0.038 0.000 3.176 74 I HA -0.137 4.051 4.170 0.031 0.000 0.275 74 I C -0.264 175.891 176.117 0.062 0.000 1.298 74 I CA 0.337 61.666 61.300 0.047 0.000 1.445 74 I CB 0.504 38.541 38.000 0.061 0.000 1.075 74 I HN 0.071 8.094 8.210 0.038 0.211 0.482 75 K N -2.066 118.373 120.400 0.066 0.000 5.023 75 K HA -0.283 4.073 4.320 0.061 0.000 0.618 75 K C -1.920 174.776 176.600 0.159 0.000 1.240 75 K CA 0.544 56.878 56.287 0.079 0.000 1.409 75 K CB -1.191 31.335 32.500 0.044 0.000 1.928 75 K HN -0.183 8.112 8.250 0.054 -0.012 0.372 76 V N 1.021 121.011 119.914 0.126 0.000 2.914 76 V HA 0.396 4.672 4.120 0.260 0.000 0.314 76 V C -0.811 175.325 176.094 0.070 0.000 1.084 76 V CA -1.605 60.773 62.300 0.129 0.000 0.963 76 V CB 4.193 36.048 31.823 0.053 0.000 1.025 76 V HN -0.297 7.941 8.190 0.080 0.000 0.432 77 T N 1.047 115.628 114.554 0.045 0.000 2.812 77 T HA 0.167 4.529 4.350 0.020 0.000 0.294 77 T C -1.448 173.245 174.700 -0.012 0.000 1.159 77 T CA -1.645 60.471 62.100 0.025 0.000 1.008 77 T CB 2.323 71.222 68.868 0.053 0.000 1.289 77 T HN -0.225 8.028 8.240 0.022 0.000 0.514 78 S N 2.258 117.955 115.700 -0.005 0.000 2.457 78 S HA -0.277 4.286 4.470 -0.027 -0.109 0.294 78 S C 0.937 175.527 174.600 -0.018 0.000 1.201 78 S CA 1.177 59.368 58.200 -0.015 0.000 1.112 78 S CB -0.916 62.281 63.200 -0.005 0.000 1.018 78 S HN 0.195 8.509 8.310 0.006 0.000 0.511 79 G N 6.232 115.006 108.800 -0.043 0.000 2.145 79 G HA2 -0.327 3.608 3.960 -0.041 0.000 0.145 79 G HA3 -0.327 3.623 3.960 -0.016 0.000 0.145 79 G C -1.640 173.210 174.900 -0.085 0.000 1.017 79 G CA -0.130 44.945 45.100 -0.042 0.000 0.682 79 G HN 0.477 8.730 8.290 -0.062 0.000 0.504 80 A N 0.654 123.363 122.820 -0.186 0.000 2.451 80 A HA -0.086 4.001 4.320 -0.388 0.000 0.266 80 A C -0.790 176.502 177.584 -0.487 0.000 1.119 80 A CA -0.095 51.649 52.037 -0.489 0.000 0.786 80 A CB 0.477 19.065 19.000 -0.686 0.000 1.061 80 A HN -0.576 7.477 8.150 -0.161 0.000 0.503 81 K N 3.843 124.005 120.400 -0.396 0.000 2.326 81 K HA -0.137 4.117 4.320 -0.110 0.000 0.275 81 K C -0.823 175.666 176.600 -0.185 0.000 1.018 81 K CA 0.311 56.509 56.287 -0.149 0.000 0.962 81 K CB 0.821 33.354 32.500 0.055 0.000 0.953 81 K HN 0.223 8.324 8.250 -0.248 0.000 0.475 82 I N 4.818 125.347 120.570 -0.070 0.000 2.503 82 I HA 0.123 4.293 4.170 0.000 0.000 0.282 82 I C -1.969 174.163 176.117 0.026 0.000 1.059 82 I CA -1.501 59.782 61.300 -0.029 0.000 1.081 82 I CB 1.219 39.179 38.000 -0.066 0.000 1.210 82 I HN -0.038 8.149 8.210 -0.039 0.000 0.450 83 M N 7.556 127.189 119.600 0.055 0.000 2.233 83 M HA 0.243 4.902 4.480 0.083 -0.129 0.355 83 M C -1.457 174.859 176.300 0.027 0.000 1.191 83 M CA -0.173 55.166 55.300 0.065 0.000 1.101 83 M CB 1.555 34.201 32.600 0.077 0.000 1.592 83 M HN -0.147 8.189 8.290 0.076 0.000 0.461 84 V N 1.016 120.951 119.914 0.035 0.000 3.040 84 V HA 0.310 4.510 4.120 -0.129 -0.158 0.312 84 V C -1.456 174.630 176.094 -0.014 0.000 1.115 84 V CA -2.081 60.142 62.300 -0.129 0.000 0.998 84 V CB 3.300 34.883 31.823 -0.399 0.000 1.042 84 V HN 0.123 8.391 8.190 0.131 0.000 0.433 85 V N 1.751 121.598 119.914 -0.113 0.000 3.103 85 V HA 0.146 4.450 4.120 0.306 0.000 0.318 85 V C -0.946 175.294 176.094 0.242 0.000 1.114 85 V CA -2.179 60.199 62.300 0.129 0.000 1.020 85 V CB 2.584 34.452 31.823 0.074 0.000 1.085 85 V HN 0.181 8.237 8.190 -0.223 0.000 0.446 86 G N 2.061 111.134 108.800 0.454 0.000 2.343 86 G HA2 -0.021 4.106 3.960 0.279 0.000 0.465 86 G HA3 -0.021 4.307 3.960 0.613 0.000 0.465 86 G C -1.995 173.180 174.900 0.458 0.000 1.282 86 G CA -0.206 45.194 45.100 0.500 0.000 0.996 86 G HN 0.052 8.548 8.290 0.343 0.000 0.521 87 S N -0.690 115.202 115.700 0.320 0.000 5.323 87 S HA 0.043 4.483 4.470 -0.050 0.000 0.152 87 S C -0.876 173.762 174.600 0.063 0.000 1.116 87 S CA 0.761 59.013 58.200 0.086 0.000 1.363 87 S CB 1.242 64.475 63.200 0.054 0.000 1.891 87 S HN 0.138 8.658 8.310 0.351 0.000 0.543 88 T N 4.360 118.973 114.554 0.099 0.000 2.749 88 T HA 0.055 4.435 4.350 0.051 0.000 0.287 88 T C -0.341 174.434 174.700 0.124 0.000 0.970 88 T CA -0.019 62.128 62.100 0.079 0.000 0.980 88 T CB 0.577 69.476 68.868 0.052 0.000 0.924 88 T HN -0.120 8.186 8.240 0.110 0.000 0.456 89 I N 4.631 125.278 120.570 0.129 0.000 3.205 89 I HA -0.105 4.193 4.170 0.213 0.000 0.287 89 I C -0.908 175.270 176.117 0.102 0.000 1.266 89 I CA 0.856 62.246 61.300 0.150 0.000 1.378 89 I CB 0.925 39.006 38.000 0.135 0.000 1.347 89 I HN 0.401 8.670 8.210 0.099 0.000 0.603 90 S N 3.808 119.565 115.700 0.094 0.000 2.570 90 S HA 0.096 4.599 4.470 0.054 0.000 0.286 90 S C -1.290 173.341 174.600 0.052 0.000 1.143 90 S CA -0.474 57.763 58.200 0.062 0.000 0.921 90 S CB 1.296 64.527 63.200 0.051 0.000 1.108 90 S HN 0.408 8.785 8.310 0.111 0.000 0.456 91 G N 3.205 112.029 108.800 0.040 0.000 2.537 91 G HA2 0.431 4.413 3.960 0.036 0.000 0.323 91 G HA3 0.431 4.414 3.960 0.039 0.000 0.323 91 G C -2.430 172.478 174.900 0.015 0.000 1.207 91 G CA -1.400 43.719 45.100 0.033 0.000 0.976 91 G HN -0.121 8.191 8.290 0.037 0.000 0.487 92 P HA 0.319 4.735 4.420 -0.006 0.000 0.277 92 P C -0.457 176.845 177.300 0.003 0.000 1.276 92 P CA -0.509 62.589 63.100 -0.003 0.000 0.788 92 P CB 2.415 34.107 31.700 -0.013 0.000 1.114 93 S N -1.777 113.923 115.700 0.000 0.000 2.527 93 S HA -0.015 4.458 4.470 0.005 0.000 0.225 93 S C 1.028 175.630 174.600 0.002 0.000 1.046 93 S CA 0.955 59.157 58.200 0.003 0.000 0.929 93 S CB 0.252 63.453 63.200 0.001 0.000 0.851 93 S HN 0.122 8.430 8.310 -0.004 0.000 0.565 94 S N 0.019 115.719 115.700 -0.001 0.000 2.384 94 S HA 0.217 4.687 4.470 0.001 0.000 0.217 94 S C 0.218 174.818 174.600 -0.001 0.000 1.041 94 S CA 1.165 59.365 58.200 -0.001 0.000 0.948 94 S CB 0.358 63.556 63.200 -0.002 0.000 0.872 94 S HN 0.219 8.527 8.310 -0.003 0.000 0.512 95 G N 0.000 108.797 108.800 -0.004 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 95 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 95 G HN 0.000 8.286 8.290 -0.007 0.000 0.925