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 2dn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDYY QILGVPRNAS QKEIKKAYYQ LAKKYHPDTN KDDPKAKEKF DATA SEQUENCE SQLAEAYEVL SDEVKRKQYD AYGSGPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.006 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 2.261 117.965 115.700 0.006 0.000 2.448 2 S HA 0.123 4.596 4.470 0.006 0.000 0.279 2 S C 0.367 174.971 174.600 0.008 0.000 1.195 2 S CA -0.675 57.528 58.200 0.006 0.000 1.051 2 S CB 0.804 64.007 63.200 0.005 0.000 0.948 2 S HN -0.295 8.018 8.310 0.005 0.000 0.493 3 S N 3.905 119.610 115.700 0.008 0.000 2.507 3 S HA -0.138 4.339 4.470 0.012 0.000 0.299 3 S C 0.126 174.732 174.600 0.011 0.000 1.214 3 S CA 0.328 58.534 58.200 0.010 0.000 1.137 3 S CB -0.183 63.023 63.200 0.010 0.000 1.009 3 S HN 0.385 8.699 8.310 0.007 0.000 0.512 4 G N 5.593 114.400 108.800 0.012 0.000 2.798 4 G HA2 -0.205 3.764 3.960 0.015 0.000 0.658 4 G HA3 -0.205 3.761 3.960 0.010 0.000 0.658 4 G C -1.418 173.488 174.900 0.009 0.000 1.148 4 G CA -0.406 44.701 45.100 0.012 0.000 1.200 4 G HN 0.210 8.508 8.290 0.014 0.000 0.519 5 S N 2.730 118.437 115.700 0.012 0.000 2.554 5 S HA 0.114 4.587 4.470 0.005 0.000 0.278 5 S C -0.341 174.260 174.600 0.002 0.000 1.242 5 S CA -0.314 57.891 58.200 0.008 0.000 1.051 5 S CB 1.048 64.257 63.200 0.016 0.000 0.986 5 S HN -0.046 8.274 8.310 0.016 0.000 0.502 6 S N 3.996 119.690 115.700 -0.010 0.000 2.677 6 S HA 0.220 4.678 4.470 -0.020 0.000 0.283 6 S C -0.152 174.420 174.600 -0.047 0.000 1.159 6 S CA 0.311 58.498 58.200 -0.023 0.000 1.001 6 S CB 0.650 63.839 63.200 -0.019 0.000 1.032 6 S HN 0.170 8.474 8.310 -0.010 0.000 0.487 7 G N 5.252 114.002 108.800 -0.084 0.000 3.709 7 G HA2 -0.146 3.698 3.960 -0.194 0.000 0.196 7 G HA3 -0.146 3.734 3.960 -0.134 0.000 0.196 7 G C -1.854 172.854 174.900 -0.320 0.000 1.177 7 G CA 0.124 45.119 45.100 -0.175 0.000 0.906 7 G HN -0.001 8.249 8.290 -0.068 0.000 0.416 8 D N 3.939 124.248 120.400 -0.152 0.000 2.346 8 D HA 0.051 4.617 4.640 -0.123 0.000 0.267 8 D C 0.284 176.528 176.300 -0.093 0.000 1.320 8 D CA 0.592 54.540 54.000 -0.087 0.000 0.951 8 D CB -0.545 40.312 40.800 0.094 0.000 1.079 8 D HN 0.079 8.406 8.370 -0.072 0.000 0.509 9 Y N 3.943 124.153 120.300 -0.149 0.000 2.139 9 Y HA -0.503 3.939 4.550 -0.180 0.000 0.282 9 Y C 1.781 177.608 175.900 -0.122 0.000 1.179 9 Y CA 2.961 60.910 58.100 -0.252 0.000 1.161 9 Y CB -0.829 37.317 38.460 -0.523 0.000 0.970 9 Y HN 0.007 7.809 8.280 -0.797 0.000 0.511 10 Y N -4.705 115.746 120.300 0.252 0.000 2.228 10 Y HA -0.469 4.184 4.550 0.173 0.000 0.285 10 Y C 2.268 178.239 175.900 0.119 0.000 1.178 10 Y CA 3.618 61.822 58.100 0.174 0.000 1.202 10 Y CB -1.494 37.057 38.460 0.152 0.000 0.974 10 Y HN -0.499 7.616 8.280 -0.266 0.006 0.527 11 Q N -2.075 117.864 119.800 0.231 0.000 2.096 11 Q HA -0.238 4.191 4.340 0.149 0.000 0.197 11 Q C 2.607 178.675 176.000 0.112 0.000 0.964 11 Q CA 2.342 58.233 55.803 0.147 0.000 0.838 11 Q CB 0.131 28.932 28.738 0.104 0.000 0.906 11 Q HN -0.232 8.029 8.270 0.219 0.140 0.444 12 I N -0.363 120.264 120.570 0.095 0.000 2.208 12 I HA -0.454 3.738 4.170 0.037 0.000 0.245 12 I C 2.029 178.197 176.117 0.085 0.000 1.097 12 I CA 3.608 64.948 61.300 0.066 0.000 1.363 12 I CB 0.035 38.075 38.000 0.067 0.000 1.051 12 I HN -0.371 7.827 8.210 0.097 0.069 0.413 13 L N -5.147 116.146 121.223 0.116 0.000 2.162 13 L HA -0.128 4.287 4.340 0.125 0.000 0.205 13 L C 0.585 177.540 176.870 0.141 0.000 1.086 13 L CA 1.082 56.002 54.840 0.132 0.000 0.778 13 L CB 1.053 43.199 42.059 0.145 0.000 0.928 13 L HN -0.119 8.183 8.230 0.129 0.005 0.446 14 G N -2.482 106.407 108.800 0.148 0.000 2.226 14 G HA2 -0.199 3.835 3.960 0.124 0.000 0.176 14 G HA3 -0.199 3.833 3.960 0.121 0.000 0.176 14 G C -0.740 174.240 174.900 0.133 0.000 1.042 14 G CA -0.131 45.048 45.100 0.132 0.000 0.732 14 G HN -0.522 7.762 8.290 0.163 0.103 0.494 15 V N -2.896 117.121 119.914 0.172 0.000 2.864 15 V HA 0.604 4.794 4.120 0.118 0.000 0.314 15 V C -2.489 173.691 176.094 0.143 0.000 1.073 15 V CA -4.002 58.395 62.300 0.161 0.000 0.956 15 V CB 1.090 33.032 31.823 0.197 0.000 1.023 15 V HN -0.115 8.102 8.190 0.212 0.100 0.435 16 P HA 0.177 4.581 4.420 -0.027 0.000 0.272 16 P C 0.075 177.257 177.300 -0.197 0.000 1.223 16 P CA -0.830 62.250 63.100 -0.034 0.000 0.784 16 P CB 1.117 32.800 31.700 -0.029 0.000 0.923 17 R N -0.836 119.448 120.500 -0.360 0.000 2.211 17 R HA -0.361 3.000 4.340 -1.630 0.000 0.240 17 R C -0.026 175.978 176.300 -0.494 0.000 1.144 17 R CA 3.042 58.691 56.100 -0.751 0.000 0.992 17 R CB -0.137 29.873 30.300 -0.483 0.000 0.869 17 R HN 0.480 8.612 8.270 -0.231 0.000 0.462 18 N N -3.216 115.343 118.700 -0.236 0.000 2.538 18 N HA 0.071 4.735 4.740 -0.126 0.000 0.291 18 N C -0.432 175.047 175.510 -0.053 0.000 1.323 18 N CA -1.053 51.923 53.050 -0.123 0.000 0.934 18 N CB -0.730 37.705 38.487 -0.087 0.000 1.255 18 N HN -0.221 7.999 8.380 -0.192 0.045 0.509 19 A N 1.587 124.391 122.820 -0.027 0.000 2.346 19 A HA 0.011 4.351 4.320 0.033 0.000 0.255 19 A C -1.106 176.511 177.584 0.054 0.000 1.113 19 A CA 0.130 52.193 52.037 0.044 0.000 0.798 19 A CB 0.841 19.909 19.000 0.114 0.000 1.073 19 A HN -0.258 7.771 8.150 -0.076 0.076 0.502 20 S N -2.732 113.007 115.700 0.065 0.000 2.532 20 S HA 0.261 4.761 4.470 0.050 0.000 0.301 20 S C 1.490 176.135 174.600 0.075 0.000 1.083 20 S CA -0.954 57.282 58.200 0.059 0.000 1.025 20 S CB 2.806 66.034 63.200 0.048 0.000 1.056 20 S HN -0.205 8.149 8.310 0.072 0.000 0.494 21 Q N 4.668 124.506 119.800 0.064 0.000 2.182 21 Q HA -0.468 3.907 4.340 0.059 0.000 0.213 21 Q C 1.954 178.013 176.000 0.098 0.000 1.000 21 Q CA 3.847 59.690 55.803 0.067 0.000 0.889 21 Q CB -0.516 28.251 28.738 0.049 0.000 0.932 21 Q HN 0.840 9.141 8.270 0.051 0.000 0.415 22 K N -1.156 119.298 120.400 0.090 0.000 2.002 22 K HA -0.296 4.094 4.320 0.116 0.000 0.209 22 K C 2.257 178.928 176.600 0.119 0.000 1.048 22 K CA 2.875 59.223 56.287 0.102 0.000 0.930 22 K CB -0.603 31.942 32.500 0.076 0.000 0.714 22 K HN -0.032 8.254 8.250 0.072 0.007 0.438 23 E N -0.478 119.785 120.200 0.105 0.000 2.058 23 E HA -0.301 4.111 4.350 0.104 0.000 0.194 23 E C 2.819 179.507 176.600 0.147 0.000 0.997 23 E CA 2.951 59.418 56.400 0.112 0.000 0.801 23 E CB -0.518 29.239 29.700 0.095 0.000 0.746 23 E HN -0.681 7.662 8.360 0.089 0.070 0.450 24 I N -0.133 120.532 120.570 0.158 0.000 2.163 24 I HA -0.587 3.699 4.170 0.193 0.000 0.243 24 I C 1.758 178.046 176.117 0.284 0.000 1.085 24 I CA 4.274 65.690 61.300 0.195 0.000 1.347 24 I CB -0.285 37.800 38.000 0.142 0.000 1.044 24 I HN 0.383 8.675 8.210 0.136 0.000 0.408 25 K N -0.356 120.223 120.400 0.299 0.000 1.985 25 K HA -0.398 4.205 4.320 0.471 0.000 0.210 25 K C 1.859 178.622 176.600 0.272 0.000 1.047 25 K CA 3.687 60.185 56.287 0.352 0.000 0.932 25 K CB -0.227 32.471 32.500 0.330 0.000 0.716 25 K HN -0.305 8.087 8.250 0.236 0.000 0.439 26 K N -1.742 118.795 120.400 0.228 0.000 2.020 26 K HA -0.391 4.066 4.320 0.228 0.000 0.212 26 K C 1.977 178.677 176.600 0.166 0.000 1.050 26 K CA 3.386 59.788 56.287 0.192 0.000 0.929 26 K CB -0.093 32.484 32.500 0.128 0.000 0.714 26 K HN -0.087 8.284 8.250 0.202 0.000 0.443 27 A N -0.989 121.923 122.820 0.154 0.000 1.851 27 A HA -0.366 4.017 4.320 0.105 0.000 0.216 27 A C 1.283 178.939 177.584 0.120 0.000 1.195 27 A CA 3.395 55.512 52.037 0.133 0.000 0.622 27 A CB -0.825 18.263 19.000 0.146 0.000 0.831 27 A HN 0.286 8.424 8.150 0.162 0.110 0.444 28 Y N -0.281 120.010 120.300 -0.014 0.000 2.030 28 Y HA -0.562 3.920 4.550 -0.114 0.000 0.272 28 Y C 1.804 177.583 175.900 -0.200 0.000 1.185 28 Y CA 3.150 61.150 58.100 -0.167 0.000 1.120 28 Y CB -0.478 37.757 38.460 -0.375 0.000 0.955 28 Y HN -0.288 8.148 8.280 0.259 0.000 0.495 29 Y N -3.024 117.051 120.300 -0.374 0.000 2.145 29 Y HA -0.485 3.646 4.550 -0.699 0.000 0.286 29 Y C 2.551 178.308 175.900 -0.238 0.000 1.145 29 Y CA 3.965 61.812 58.100 -0.422 0.000 1.148 29 Y CB -0.589 37.736 38.460 -0.225 0.000 0.981 29 Y HN -0.422 7.784 8.280 -0.123 0.000 0.507 30 Q N -1.269 118.557 119.800 0.043 0.000 2.045 30 Q HA -0.375 3.972 4.340 0.011 0.000 0.206 30 Q C 2.994 178.990 176.000 -0.005 0.000 0.991 30 Q CA 3.003 58.818 55.803 0.019 0.000 0.851 30 Q CB -0.425 28.336 28.738 0.039 0.000 0.911 30 Q HN -0.029 8.232 8.270 0.087 0.061 0.418 31 L N -1.520 119.707 121.223 0.006 0.000 2.005 31 L HA -0.296 4.084 4.340 0.065 0.000 0.207 31 L C 2.013 178.928 176.870 0.074 0.000 1.072 31 L CA 2.374 57.259 54.840 0.075 0.000 0.744 31 L CB -1.304 40.843 42.059 0.147 0.000 0.895 31 L HN 0.396 8.630 8.230 0.007 0.000 0.433 32 A N -0.148 122.604 122.820 -0.114 0.000 1.884 32 A HA -0.476 3.707 4.320 -0.229 0.000 0.219 32 A C 1.635 179.365 177.584 0.242 0.000 1.197 32 A CA 3.299 55.259 52.037 -0.128 0.000 0.637 32 A CB -0.669 18.024 19.000 -0.512 0.000 0.827 32 A HN 0.351 8.350 8.150 -0.250 0.000 0.450 33 K N -4.709 115.748 120.400 0.095 0.000 2.103 33 K HA -0.301 4.036 4.320 0.030 0.000 0.207 33 K C 3.073 179.700 176.600 0.045 0.000 1.048 33 K CA 2.508 58.822 56.287 0.045 0.000 0.930 33 K CB -0.291 32.180 32.500 -0.048 0.000 0.716 33 K HN -0.144 8.109 8.250 0.006 0.000 0.444 34 K N -0.146 120.244 120.400 -0.018 0.000 2.057 34 K HA -0.207 4.029 4.320 -0.139 0.000 0.206 34 K C 1.008 177.484 176.600 -0.206 0.000 1.050 34 K CA 2.339 58.519 56.287 -0.177 0.000 0.935 34 K CB 0.094 32.388 32.500 -0.344 0.000 0.715 34 K HN -0.767 7.356 8.250 -0.011 0.120 0.439 35 Y N -4.798 115.602 120.300 0.167 0.000 2.811 35 Y HA 0.058 4.698 4.550 0.150 0.000 0.330 35 Y C -1.269 174.838 175.900 0.345 0.000 1.081 35 Y CA -0.961 57.266 58.100 0.211 0.000 1.408 35 Y CB -1.060 37.509 38.460 0.182 0.000 1.235 35 Y HN -0.323 7.889 8.280 0.194 0.184 0.529 36 H N 2.893 122.110 119.070 0.246 0.000 2.815 36 H HA 0.100 4.722 4.556 0.109 0.000 0.350 36 H C -0.398 174.925 175.328 -0.009 0.000 1.080 36 H CA -0.445 55.667 56.048 0.107 0.000 1.433 36 H CB 2.245 32.035 29.762 0.046 0.000 1.432 36 H HN -0.993 7.398 8.280 0.334 0.090 0.592 37 P HA -0.099 4.219 4.420 -0.170 0.000 0.221 37 P C -0.139 177.031 177.300 -0.217 0.000 1.150 37 P CA 2.070 64.968 63.100 -0.337 0.000 0.800 37 P CB 0.706 32.110 31.700 -0.493 0.000 0.787 38 D N -2.073 118.188 120.400 -0.232 0.000 2.077 38 D HA -0.229 4.375 4.640 -0.061 0.000 0.196 38 D C 1.485 177.810 176.300 0.043 0.000 0.986 38 D CA 3.067 57.057 54.000 -0.017 0.000 0.829 38 D CB -0.410 40.488 40.800 0.164 0.000 0.983 38 D HN -0.723 7.292 8.370 -0.541 0.030 0.453 39 T N -1.781 112.838 114.554 0.108 0.000 2.833 39 T HA -0.207 4.172 4.350 0.049 0.000 0.269 39 T C 0.459 175.184 174.700 0.042 0.000 1.054 39 T CA 2.163 64.303 62.100 0.068 0.000 1.135 39 T CB 0.262 69.173 68.868 0.072 0.000 0.869 39 T HN -0.116 8.254 8.240 0.217 0.000 0.466 40 N N 2.356 121.080 118.700 0.041 0.000 2.807 40 N HA 0.001 4.764 4.740 0.039 0.000 0.259 40 N C -0.102 175.415 175.510 0.010 0.000 1.149 40 N CA 0.320 53.392 53.050 0.036 0.000 1.042 40 N CB -0.514 38.011 38.487 0.064 0.000 1.367 40 N HN -0.507 7.879 8.380 0.045 0.021 0.516 41 K N 0.176 120.582 120.400 0.009 0.000 2.044 41 K HA 0.032 4.346 4.320 -0.011 0.000 0.204 41 K C 0.673 177.275 176.600 0.003 0.000 1.045 41 K CA 1.564 57.851 56.287 -0.000 0.000 0.951 41 K CB 0.304 32.804 32.500 0.000 0.000 0.738 41 K HN -0.586 7.673 8.250 0.015 0.000 0.443 42 D N -1.583 118.823 120.400 0.010 0.000 2.519 42 D HA 0.092 4.736 4.640 0.008 0.000 0.238 42 D C -1.006 175.306 176.300 0.019 0.000 1.192 42 D CA 0.021 54.028 54.000 0.012 0.000 0.835 42 D CB -0.074 40.733 40.800 0.012 0.000 0.975 42 D HN -0.018 8.360 8.370 0.013 0.000 0.490 43 D N -0.282 120.131 120.400 0.023 0.000 2.378 43 D HA 0.320 4.981 4.640 0.035 0.000 0.265 43 D C -1.064 175.253 176.300 0.027 0.000 1.229 43 D CA -1.973 52.048 54.000 0.035 0.000 0.914 43 D CB 1.676 42.511 40.800 0.059 0.000 1.140 43 D HN -0.367 7.894 8.370 0.017 0.118 0.516 44 P HA -0.102 4.320 4.420 0.004 0.000 0.221 44 P C 0.809 178.118 177.300 0.015 0.000 1.150 44 P CA 1.190 64.297 63.100 0.011 0.000 0.800 44 P CB 0.541 32.245 31.700 0.007 0.000 0.787 45 K N -2.218 118.196 120.400 0.023 0.000 2.103 45 K HA -0.249 4.079 4.320 0.013 0.000 0.204 45 K C 2.047 178.663 176.600 0.027 0.000 1.052 45 K CA 2.402 58.702 56.287 0.021 0.000 0.945 45 K CB -0.850 31.664 32.500 0.022 0.000 0.722 45 K HN 0.435 8.670 8.250 0.027 0.032 0.443 46 A N 0.044 122.897 122.820 0.054 0.000 1.884 46 A HA -0.285 4.082 4.320 0.078 0.000 0.219 46 A C 1.807 179.439 177.584 0.080 0.000 1.197 46 A CA 2.970 55.061 52.037 0.091 0.000 0.637 46 A CB -1.059 18.029 19.000 0.147 0.000 0.827 46 A HN -0.054 8.131 8.150 0.059 0.000 0.450 47 K N -2.265 118.161 120.400 0.044 0.000 2.163 47 K HA -0.466 3.855 4.320 0.002 0.000 0.210 47 K C 1.607 178.243 176.600 0.060 0.000 1.048 47 K CA 3.435 59.736 56.287 0.024 0.000 0.928 47 K CB -0.240 32.254 32.500 -0.010 0.000 0.716 47 K HN -0.172 8.096 8.250 0.030 0.000 0.459 48 E N -3.053 117.172 120.200 0.040 0.000 2.112 48 E HA -0.221 4.152 4.350 0.038 0.000 0.190 48 E C 2.104 178.720 176.600 0.026 0.000 0.979 48 E CA 2.682 59.100 56.400 0.031 0.000 0.814 48 E CB -0.205 29.500 29.700 0.009 0.000 0.762 48 E HN -0.297 7.941 8.360 0.029 0.139 0.460 49 K N 0.150 120.547 120.400 -0.004 0.000 2.026 49 K HA -0.314 3.938 4.320 -0.114 0.000 0.208 49 K C 2.200 178.784 176.600 -0.026 0.000 1.048 49 K CA 3.190 59.419 56.287 -0.096 0.000 0.929 49 K CB -0.285 32.045 32.500 -0.284 0.000 0.713 49 K HN -0.254 7.896 8.250 0.003 0.102 0.439 50 F N 0.196 120.115 119.950 -0.051 0.000 2.091 50 F HA -0.491 4.062 4.527 0.042 0.000 0.299 50 F C 1.214 177.026 175.800 0.019 0.000 1.103 50 F CA 3.911 61.919 58.000 0.014 0.000 1.228 50 F CB 0.081 39.096 39.000 0.025 0.000 0.984 50 F HN 0.039 8.477 8.300 0.231 0.000 0.477 51 S N -1.612 114.242 115.700 0.255 0.000 2.374 51 S HA -0.566 4.037 4.470 0.222 0.000 0.227 51 S C 1.872 176.488 174.600 0.027 0.000 1.037 51 S CA 4.459 62.748 58.200 0.150 0.000 1.024 51 S CB -0.427 62.835 63.200 0.103 0.000 0.861 51 S HN -0.581 7.890 8.310 0.268 0.000 0.456 52 Q N -0.049 119.751 119.800 -0.001 0.000 2.096 52 Q HA -0.303 4.033 4.340 -0.007 0.000 0.204 52 Q C 2.337 178.297 176.000 -0.066 0.000 0.982 52 Q CA 3.169 58.959 55.803 -0.022 0.000 0.850 52 Q CB -0.270 28.458 28.738 -0.017 0.000 0.901 52 Q HN -0.516 7.672 8.270 0.013 0.090 0.422 53 L N -0.483 120.681 121.223 -0.098 0.000 1.943 53 L HA -0.516 3.801 4.340 -0.038 0.000 0.215 53 L C 1.893 178.721 176.870 -0.070 0.000 1.074 53 L CA 3.175 57.967 54.840 -0.079 0.000 0.759 53 L CB -0.734 41.219 42.059 -0.175 0.000 0.888 53 L HN -0.700 7.358 8.230 -0.116 0.102 0.433 54 A N -2.105 120.682 122.820 -0.055 0.000 1.896 54 A HA -0.555 3.696 4.320 -0.114 0.000 0.220 54 A C 1.917 179.374 177.584 -0.212 0.000 1.206 54 A CA 3.241 55.232 52.037 -0.076 0.000 0.647 54 A CB -1.267 17.752 19.000 0.031 0.000 0.828 54 A HN -0.431 7.614 8.150 -0.175 0.000 0.455 55 E N -1.163 118.926 120.200 -0.185 0.000 2.085 55 E HA -0.410 3.802 4.350 -0.231 0.000 0.194 55 E C 2.062 178.343 176.600 -0.531 0.000 0.994 55 E CA 2.920 59.157 56.400 -0.271 0.000 0.801 55 E CB -0.055 29.534 29.700 -0.185 0.000 0.743 55 E HN -0.603 7.686 8.360 -0.119 0.000 0.453 56 A N -0.131 122.341 122.820 -0.579 0.000 1.865 56 A HA -0.392 2.795 4.320 -1.888 0.000 0.217 56 A C 1.326 178.515 177.584 -0.659 0.000 1.191 56 A CA 3.420 54.923 52.037 -0.890 0.000 0.623 56 A CB -0.673 18.092 19.000 -0.391 0.000 0.826 56 A HN -0.021 7.834 8.150 -0.357 0.081 0.444 57 Y N -0.255 119.671 120.300 -0.624 0.000 2.070 57 Y HA -0.524 3.738 4.550 -0.480 0.000 0.280 57 Y C 2.289 177.869 175.900 -0.535 0.000 1.148 57 Y CA 3.570 61.274 58.100 -0.661 0.000 1.125 57 Y CB 0.080 37.751 38.460 -1.316 0.000 0.975 57 Y HN 0.009 8.066 8.280 -0.371 0.000 0.492 58 E N -0.063 119.865 120.200 -0.453 0.000 2.113 58 E HA -0.512 3.626 4.350 -0.353 0.000 0.210 58 E C 2.307 178.645 176.600 -0.437 0.000 1.040 58 E CA 3.078 59.246 56.400 -0.388 0.000 0.847 58 E CB -0.189 29.365 29.700 -0.244 0.000 0.755 58 E HN -0.098 8.062 8.360 -0.332 0.000 0.459 59 V N -0.981 118.654 119.914 -0.465 0.000 2.229 59 V HA -0.436 3.523 4.120 -0.268 0.000 0.243 59 V C 2.250 178.151 176.094 -0.322 0.000 1.042 59 V CA 3.875 65.948 62.300 -0.379 0.000 1.000 59 V CB -0.061 31.465 31.823 -0.495 0.000 0.637 59 V HN -0.693 7.172 8.190 -0.542 0.000 0.446 60 L N -2.951 118.043 121.223 -0.381 0.000 1.944 60 L HA -0.384 3.913 4.340 -0.071 0.000 0.218 60 L C 2.405 179.091 176.870 -0.306 0.000 1.075 60 L CA 3.074 57.770 54.840 -0.239 0.000 0.767 60 L CB -0.579 41.355 42.059 -0.209 0.000 0.890 60 L HN -0.163 7.764 8.230 -0.505 0.000 0.434 61 S N -4.553 110.774 115.700 -0.622 0.000 2.434 61 S HA -0.361 3.842 4.470 -0.445 0.000 0.243 61 S C 0.180 174.574 174.600 -0.343 0.000 1.045 61 S CA 2.216 60.021 58.200 -0.658 0.000 1.019 61 S CB -0.007 62.321 63.200 -1.453 0.000 0.811 61 S HN -0.211 7.485 8.310 -0.866 0.094 0.485 62 D N 2.683 122.905 120.400 -0.296 0.000 2.313 62 D HA 0.060 4.617 4.640 -0.138 0.000 0.239 62 D C 0.402 176.650 176.300 -0.087 0.000 1.142 62 D CA -0.550 53.353 54.000 -0.163 0.000 0.847 62 D CB 1.644 42.353 40.800 -0.151 0.000 1.082 62 D HN -0.721 7.264 8.370 -0.364 0.166 0.480 63 E N 7.024 127.193 120.200 -0.052 0.000 2.118 63 E HA -0.369 3.978 4.350 -0.005 0.000 0.195 63 E C 1.233 177.836 176.600 0.004 0.000 0.992 63 E CA 3.049 59.441 56.400 -0.014 0.000 0.804 63 E CB -0.252 29.443 29.700 -0.008 0.000 0.741 63 E HN 0.533 8.859 8.360 -0.056 0.000 0.458 64 V N 1.117 121.028 119.914 -0.005 0.000 2.237 64 V HA -0.486 3.646 4.120 0.021 0.000 0.245 64 V C 1.888 178.000 176.094 0.031 0.000 1.046 64 V CA 3.818 66.125 62.300 0.011 0.000 1.007 64 V CB -0.267 31.556 31.823 -0.000 0.000 0.638 64 V HN -0.557 7.700 8.190 -0.020 -0.079 0.445 65 K N -1.480 118.925 120.400 0.008 0.000 2.057 65 K HA -0.367 3.982 4.320 0.049 0.000 0.207 65 K C 2.311 178.978 176.600 0.111 0.000 1.049 65 K CA 3.349 59.653 56.287 0.029 0.000 0.931 65 K CB -0.453 32.016 32.500 -0.052 0.000 0.714 65 K HN -0.802 7.647 8.250 -0.024 -0.213 0.440 66 R N -0.812 119.741 120.500 0.088 0.000 2.073 66 R HA -0.461 4.073 4.340 0.324 0.000 0.234 66 R C 1.755 178.158 176.300 0.172 0.000 1.134 66 R CA 3.926 60.135 56.100 0.182 0.000 0.952 66 R CB -0.074 30.291 30.300 0.108 0.000 0.850 66 R HN 0.457 8.633 8.270 0.022 0.107 0.433 67 K N -0.743 119.717 120.400 0.101 0.000 2.009 67 K HA -0.384 3.967 4.320 0.051 0.000 0.210 67 K C 2.739 179.394 176.600 0.093 0.000 1.049 67 K CA 3.321 59.651 56.287 0.071 0.000 0.929 67 K CB -0.307 32.223 32.500 0.049 0.000 0.714 67 K HN -0.077 8.112 8.250 0.077 0.108 0.440 68 Q N -2.413 117.474 119.800 0.146 0.000 2.084 68 Q HA -0.316 4.168 4.340 0.240 0.000 0.202 68 Q C 2.466 178.654 176.000 0.312 0.000 0.978 68 Q CA 2.981 58.930 55.803 0.244 0.000 0.844 68 Q CB 0.041 28.917 28.738 0.230 0.000 0.898 68 Q HN -0.443 7.904 8.270 0.129 0.000 0.426 69 Y N 1.413 121.806 120.300 0.156 0.000 2.293 69 Y HA -0.408 4.255 4.550 0.189 0.000 0.291 69 Y C 1.205 177.188 175.900 0.138 0.000 1.137 69 Y CA 2.302 60.495 58.100 0.155 0.000 1.202 69 Y CB -0.201 38.340 38.460 0.135 0.000 0.990 69 Y HN 0.376 8.747 8.280 0.332 0.109 0.537 70 D N -0.867 119.416 120.400 -0.194 0.000 2.149 70 D HA -0.349 4.013 4.640 -0.464 0.000 0.198 70 D C 1.191 177.360 176.300 -0.219 0.000 0.990 70 D CA 2.940 56.777 54.000 -0.271 0.000 0.839 70 D CB -0.065 40.684 40.800 -0.085 0.000 0.948 70 D HN 0.140 8.313 8.370 0.031 0.216 0.460 71 A N -2.283 120.443 122.820 -0.157 0.000 1.924 71 A HA -0.151 4.046 4.320 -0.204 0.000 0.211 71 A C 1.203 178.632 177.584 -0.259 0.000 1.198 71 A CA 1.614 53.509 52.037 -0.237 0.000 0.657 71 A CB 0.699 19.503 19.000 -0.326 0.000 0.852 71 A HN -0.673 7.411 8.150 -0.084 0.015 0.454 72 Y N -2.393 117.897 120.300 -0.016 0.000 2.496 72 Y HA -0.021 4.535 4.550 0.009 0.000 0.313 72 Y C 0.809 176.738 175.900 0.048 0.000 1.184 72 Y CA 0.098 58.212 58.100 0.023 0.000 1.275 72 Y CB -0.123 38.371 38.460 0.057 0.000 1.103 72 Y HN 0.151 8.362 8.280 0.063 0.107 0.513 73 G N -0.130 108.701 108.800 0.052 0.000 3.939 73 G HA2 0.047 4.162 3.960 0.259 0.000 0.268 73 G HA3 0.047 3.924 3.960 -0.264 -0.075 0.268 73 G C -1.014 173.901 174.900 0.025 0.000 1.172 73 G CA -0.399 44.724 45.100 0.039 0.000 1.614 73 G HN -0.464 7.666 8.290 -0.073 0.117 0.639 74 S N 1.837 117.569 115.700 0.052 0.000 2.537 74 S HA 0.208 4.685 4.470 0.012 0.000 0.301 74 S C 0.184 174.803 174.600 0.031 0.000 1.092 74 S CA -0.287 57.929 58.200 0.027 0.000 1.048 74 S CB 2.557 65.767 63.200 0.016 0.000 1.053 74 S HN -0.820 7.477 8.310 0.093 0.069 0.501 75 G N 1.997 110.807 108.800 0.017 0.000 3.288 75 G HA2 0.443 4.408 3.960 0.010 0.000 0.337 75 G HA3 0.443 4.406 3.960 0.005 0.000 0.337 75 G C -1.138 173.767 174.900 0.009 0.000 1.142 75 G CA -2.064 43.042 45.100 0.010 0.000 1.304 75 G HN 0.104 8.402 8.290 0.012 0.000 0.475 76 P HA 0.016 4.441 4.420 0.009 0.000 0.230 76 P C -0.334 176.970 177.300 0.007 0.000 1.158 76 P CA -0.286 62.821 63.100 0.011 0.000 0.769 76 P CB 0.491 32.201 31.700 0.017 0.000 0.807 77 S N 0.949 116.652 115.700 0.005 0.000 2.714 77 S HA -0.167 4.304 4.470 0.002 0.000 0.318 77 S C -0.083 174.518 174.600 0.002 0.000 1.219 77 S CA 0.378 58.579 58.200 0.002 0.000 1.175 77 S CB 0.465 63.664 63.200 -0.001 0.000 0.961 77 S HN -0.216 8.030 8.310 0.005 0.067 0.518 78 S N 4.056 119.758 115.700 0.002 0.000 2.631 78 S HA -0.195 4.276 4.470 0.002 0.000 0.311 78 S C 0.287 174.888 174.600 0.001 0.000 1.254 78 S CA 1.132 59.333 58.200 0.002 0.000 1.039 78 S CB 0.542 63.743 63.200 0.002 0.000 0.753 78 S HN -0.091 8.220 8.310 0.002 0.000 0.494 79 G N 0.000 108.801 108.800 0.001 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 79 G CA 0.000 45.101 45.100 0.002 0.000 0.502 79 G HN 0.000 8.291 8.290 0.001 0.000 0.925