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 1x4e_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLYI RGLQPGTTDQ DLVKLCQPYG KIVSTKAILD KTTNKCKGYG DATA SEQUENCE FVDFDSPSAA QKAVTALKAS GVQAQMAKQS 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 -0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.949 117.651 115.700 0.003 0.000 2.946 2 S HA -0.133 4.342 4.470 0.009 0.000 0.349 2 S C -0.386 174.216 174.600 0.004 0.000 1.189 2 S CA 1.191 59.395 58.200 0.006 0.000 1.285 2 S CB 0.300 63.504 63.200 0.007 0.000 1.010 2 S HN -0.006 8.306 8.310 0.002 0.000 0.538 3 S N 5.301 121.004 115.700 0.005 0.000 2.293 3 S HA 0.176 4.646 4.470 -0.000 0.000 0.154 3 S C -1.117 173.486 174.600 0.005 0.000 1.602 3 S CA 0.768 58.969 58.200 0.002 0.000 1.260 3 S CB 0.244 63.444 63.200 0.000 0.000 1.270 3 S HN 0.038 8.352 8.310 0.008 0.000 0.416 4 G N 4.133 112.937 108.800 0.006 0.000 2.588 4 G HA2 -0.078 3.884 3.960 0.003 0.000 0.239 4 G HA3 -0.078 3.889 3.960 0.011 0.000 0.239 4 G C -2.015 172.897 174.900 0.021 0.000 1.275 4 G CA -0.192 44.913 45.100 0.009 0.000 1.181 4 G HN -0.131 8.162 8.290 0.006 0.000 0.595 5 S N 3.680 119.393 115.700 0.021 0.000 2.564 5 S HA 0.328 4.831 4.470 0.055 0.000 0.274 5 S C 0.120 174.748 174.600 0.047 0.000 1.124 5 S CA -0.522 57.704 58.200 0.044 0.000 0.869 5 S CB 3.683 66.914 63.200 0.052 0.000 1.105 5 S HN -0.252 8.063 8.310 0.007 0.000 0.472 6 S N 1.591 117.346 115.700 0.092 0.000 2.524 6 S HA 0.103 4.621 4.470 0.080 0.000 0.215 6 S C 0.515 175.224 174.600 0.180 0.000 0.986 6 S CA 0.160 58.442 58.200 0.136 0.000 0.911 6 S CB 0.775 64.090 63.200 0.192 0.000 0.805 6 S HN 0.331 8.705 8.310 0.107 0.000 0.501 7 G N 1.111 110.005 108.800 0.156 0.000 2.370 7 G HA2 0.222 4.491 3.960 0.222 0.000 0.272 7 G HA3 0.222 4.385 3.960 0.312 -0.015 0.272 7 G C -2.294 172.512 174.900 -0.156 0.000 1.208 7 G CA -0.558 44.626 45.100 0.139 0.000 0.856 7 G HN -0.387 7.938 8.290 0.144 0.051 0.500 8 L N 2.452 123.455 121.223 -0.367 0.000 2.333 8 L HA 0.584 4.944 4.340 -0.238 -0.163 0.269 8 L C -1.207 175.300 176.870 -0.606 0.000 1.010 8 L CA -1.321 53.311 54.840 -0.347 0.000 0.818 8 L CB 3.832 45.803 42.059 -0.148 0.000 1.306 8 L HN 0.151 8.059 8.230 -0.337 0.119 0.430 9 Y N 3.141 123.181 120.300 -0.434 0.000 2.488 9 Y HA 0.468 4.979 4.550 -0.369 -0.183 0.330 9 Y C -1.408 174.416 175.900 -0.127 0.000 1.013 9 Y CA -1.522 56.388 58.100 -0.315 0.000 1.304 9 Y CB 2.244 40.563 38.460 -0.235 0.000 1.098 9 Y HN 0.617 8.827 8.280 -0.117 0.000 0.498 10 I N 7.931 128.395 120.570 -0.178 0.000 2.304 10 I HA 0.433 4.821 4.170 0.006 -0.215 0.291 10 I C -0.695 175.419 176.117 -0.006 0.000 1.018 10 I CA -0.785 60.479 61.300 -0.060 0.000 1.260 10 I CB 0.613 38.565 38.000 -0.081 0.000 1.390 10 I HN 0.815 8.839 8.210 -0.309 0.000 0.475 11 R N 7.853 128.434 120.500 0.134 0.000 2.607 11 R HA 0.514 5.217 4.340 0.405 -0.120 0.261 11 R C 0.479 176.870 176.300 0.151 0.000 1.051 11 R CA -1.506 54.760 56.100 0.276 0.000 1.110 11 R CB 1.308 31.814 30.300 0.344 0.000 1.158 11 R HN 0.669 9.016 8.270 0.128 0.000 0.543 12 G N 0.079 108.966 108.800 0.145 0.000 2.473 12 G HA2 -0.334 3.645 3.960 0.031 0.000 0.289 12 G HA3 -0.334 3.660 3.960 0.057 0.000 0.289 12 G C -1.089 173.809 174.900 -0.003 0.000 1.084 12 G CA 0.375 45.504 45.100 0.049 0.000 1.215 12 G HN 0.068 8.500 8.290 0.236 0.000 0.527 13 L N -1.061 120.130 121.223 -0.052 0.000 2.422 13 L HA 0.163 4.480 4.340 -0.039 0.000 0.263 13 L C -0.203 176.625 176.870 -0.069 0.000 1.110 13 L CA -2.025 52.779 54.840 -0.061 0.000 1.065 13 L CB 1.429 43.441 42.059 -0.079 0.000 1.701 13 L HN -0.592 7.482 8.230 -0.095 0.098 0.548 14 Q N -1.183 118.580 119.800 -0.063 0.000 2.204 14 Q HA 0.419 4.728 4.340 -0.052 0.000 0.254 14 Q C -1.081 174.878 176.000 -0.068 0.000 0.981 14 Q CA -2.745 53.025 55.803 -0.056 0.000 0.897 14 Q CB 1.132 29.848 28.738 -0.038 0.000 1.273 14 Q HN -0.209 8.025 8.270 -0.059 0.000 0.464 15 P HA 0.058 4.638 4.420 -0.074 -0.205 0.226 15 P C -0.686 176.587 177.300 -0.046 0.000 1.153 15 P CA 0.976 64.041 63.100 -0.057 0.000 0.777 15 P CB 0.686 32.359 31.700 -0.044 0.000 0.794 16 G N -2.944 105.833 108.800 -0.038 0.000 3.393 16 G HA2 0.132 4.075 3.960 -0.029 0.000 0.255 16 G HA3 0.132 4.077 3.960 -0.025 0.000 0.255 16 G C -1.301 173.581 174.900 -0.031 0.000 1.097 16 G CA -1.064 44.018 45.100 -0.030 0.000 0.780 16 G HN -0.199 8.023 8.290 -0.038 0.046 0.540 17 T N 4.074 118.605 114.554 -0.040 0.000 2.829 17 T HA -0.114 4.404 4.350 -0.033 -0.187 0.293 17 T C -0.179 174.502 174.700 -0.032 0.000 0.970 17 T CA 2.143 64.220 62.100 -0.038 0.000 1.168 17 T CB -0.079 68.758 68.868 -0.051 0.000 0.911 17 T HN -0.724 7.309 8.240 -0.048 0.178 0.535 18 T N 2.746 117.284 114.554 -0.025 0.000 2.844 18 T HA 0.244 4.582 4.350 -0.020 0.000 0.274 18 T C 0.491 175.180 174.700 -0.018 0.000 0.991 18 T CA -2.769 59.319 62.100 -0.020 0.000 0.983 18 T CB 2.897 71.755 68.868 -0.017 0.000 1.310 18 T HN -0.672 7.943 8.240 -0.024 -0.390 0.596 19 D N -0.317 120.074 120.400 -0.015 0.000 2.078 19 D HA -0.412 4.223 4.640 -0.009 0.000 0.193 19 D C 2.345 178.634 176.300 -0.018 0.000 0.990 19 D CA 4.497 58.489 54.000 -0.013 0.000 0.827 19 D CB -0.560 40.232 40.800 -0.012 0.000 0.975 19 D HN 0.287 8.649 8.370 -0.014 0.000 0.451 20 Q N -1.081 118.708 119.800 -0.018 0.000 2.096 20 Q HA -0.400 3.927 4.340 -0.022 0.000 0.208 20 Q C 2.067 178.055 176.000 -0.020 0.000 0.993 20 Q CA 3.315 59.107 55.803 -0.019 0.000 0.862 20 Q CB -0.174 28.555 28.738 -0.015 0.000 0.915 20 Q HN 0.168 8.429 8.270 -0.016 0.000 0.416 21 D N -0.866 119.523 120.400 -0.019 0.000 2.203 21 D HA -0.304 4.326 4.640 -0.016 0.000 0.199 21 D C 2.303 178.587 176.300 -0.027 0.000 0.997 21 D CA 2.984 56.972 54.000 -0.020 0.000 0.863 21 D CB -0.602 40.185 40.800 -0.022 0.000 0.928 21 D HN -0.541 7.818 8.370 -0.018 0.000 0.458 22 L N -2.836 118.369 121.223 -0.030 0.000 2.044 22 L HA -0.298 4.015 4.340 -0.044 0.000 0.205 22 L C 1.917 178.759 176.870 -0.046 0.000 1.075 22 L CA 2.579 57.397 54.840 -0.037 0.000 0.747 22 L CB -0.354 41.690 42.059 -0.024 0.000 0.903 22 L HN -0.236 7.832 8.230 -0.026 0.146 0.435 23 V N 0.239 120.125 119.914 -0.046 0.000 2.324 23 V HA -0.496 3.566 4.120 -0.097 0.000 0.250 23 V C 1.377 177.448 176.094 -0.039 0.000 1.060 23 V CA 3.478 65.741 62.300 -0.062 0.000 1.042 23 V CB -0.596 31.194 31.823 -0.054 0.000 0.650 23 V HN -0.213 7.883 8.190 -0.038 0.071 0.450 24 K N -3.905 116.483 120.400 -0.019 0.000 2.365 24 K HA -0.214 4.122 4.320 0.026 0.000 0.199 24 K C 1.955 178.556 176.600 0.001 0.000 1.045 24 K CA 1.820 58.111 56.287 0.007 0.000 0.962 24 K CB -0.332 32.173 32.500 0.009 0.000 0.759 24 K HN -0.601 7.626 8.250 -0.022 0.010 0.469 25 L N -2.242 118.954 121.223 -0.044 0.000 2.131 25 L HA -0.289 4.009 4.340 -0.071 0.000 0.210 25 L C -0.427 176.289 176.870 -0.256 0.000 1.092 25 L CA 1.844 56.624 54.840 -0.101 0.000 0.759 25 L CB 0.639 42.639 42.059 -0.099 0.000 0.903 25 L HN -0.107 7.898 8.230 -0.044 0.199 0.435 26 C N -6.010 113.179 119.300 -0.184 0.000 3.680 26 C HA 0.136 4.001 4.460 -0.991 0.000 0.301 26 C C -0.028 175.074 174.990 0.187 0.000 2.566 26 C CA -0.871 57.981 59.018 -0.276 0.000 1.614 26 C CB -0.313 27.369 27.740 -0.097 0.000 3.388 26 C HN -0.739 7.420 8.230 -0.079 0.024 0.384 27 Q N 4.243 124.127 119.800 0.140 0.000 1.993 27 Q HA -0.121 4.203 4.340 0.024 0.031 0.202 27 Q C -0.703 175.427 176.000 0.216 0.000 0.984 27 Q CA 4.409 60.281 55.803 0.115 0.000 0.837 27 Q CB -1.165 27.609 28.738 0.061 0.000 0.902 27 Q HN -0.422 7.792 8.270 0.089 0.108 0.423 28 P HA -0.097 4.396 4.420 0.121 0.000 0.239 28 P C -0.521 176.895 177.300 0.194 0.000 1.184 28 P CA 1.092 64.305 63.100 0.189 0.000 0.760 28 P CB -0.587 31.186 31.700 0.122 0.000 0.884 29 Y N -2.899 117.481 120.300 0.133 0.000 2.301 29 Y HA -0.189 4.406 4.550 0.076 0.000 0.295 29 Y C -0.319 175.697 175.900 0.193 0.000 1.119 29 Y CA 2.045 60.228 58.100 0.139 0.000 1.162 29 Y CB 1.004 39.554 38.460 0.150 0.000 1.046 29 Y HN -0.869 7.591 8.280 0.681 0.229 0.538 30 G N -5.068 104.065 108.800 0.555 0.000 2.490 30 G HA2 0.059 4.190 3.960 0.284 0.000 0.308 30 G HA3 0.059 4.376 3.960 0.594 0.000 0.308 30 G C -2.460 172.661 174.900 0.369 0.000 1.286 30 G CA -0.130 45.269 45.100 0.499 0.000 0.825 30 G HN -0.946 7.705 8.290 0.601 0.000 0.479 31 K N 0.938 121.511 120.400 0.289 0.000 2.312 31 K HA 0.091 4.402 4.320 -0.015 0.000 0.287 31 K C -0.902 175.523 176.600 -0.291 0.000 1.062 31 K CA -0.281 56.028 56.287 0.036 0.000 0.934 31 K CB 0.610 33.157 32.500 0.077 0.000 1.027 31 K HN 0.191 8.664 8.250 0.370 0.000 0.478 32 I N 6.501 126.789 120.570 -0.469 0.000 2.328 32 I HA 0.050 3.718 4.170 -1.035 -0.118 0.287 32 I C 0.147 176.097 176.117 -0.278 0.000 1.012 32 I CA -0.755 60.147 61.300 -0.663 0.000 1.195 32 I CB 0.190 37.803 38.000 -0.646 0.000 1.350 32 I HN 0.464 8.501 8.210 -0.288 0.000 0.464 33 V N 8.280 128.085 119.914 -0.181 0.000 2.223 33 V HA -0.263 3.821 4.120 -0.059 0.000 0.244 33 V C 0.532 176.589 176.094 -0.062 0.000 1.045 33 V CA 2.447 64.704 62.300 -0.071 0.000 1.000 33 V CB 0.472 32.289 31.823 -0.010 0.000 0.635 33 V HN 0.312 8.384 8.190 -0.196 0.000 0.445 34 S N -3.184 112.488 115.700 -0.047 0.000 2.535 34 S HA 0.176 4.621 4.470 -0.041 0.000 0.272 34 S C -1.639 172.963 174.600 0.004 0.000 1.149 34 S CA -0.584 57.602 58.200 -0.025 0.000 0.888 34 S CB 1.324 64.520 63.200 -0.007 0.000 1.110 34 S HN -0.677 7.610 8.310 -0.038 0.000 0.463 35 T N 0.653 115.206 114.554 -0.002 0.000 2.895 35 T HA 0.287 4.777 4.350 0.081 -0.092 0.283 35 T C -0.836 173.892 174.700 0.046 0.000 1.014 35 T CA -1.678 60.441 62.100 0.033 0.000 1.037 35 T CB 1.454 70.318 68.868 -0.006 0.000 1.006 35 T HN 0.081 8.310 8.240 -0.019 0.000 0.468 36 K N 4.152 124.611 120.400 0.098 0.000 2.640 36 K HA 0.232 4.565 4.320 0.021 0.000 0.245 36 K C -1.995 174.655 176.600 0.082 0.000 0.962 36 K CA -0.933 55.390 56.287 0.059 0.000 0.896 36 K CB 2.226 34.721 32.500 -0.009 0.000 1.147 36 K HN 0.374 8.610 8.250 0.173 0.118 0.445 37 A N 7.417 130.257 122.820 0.033 0.000 2.309 37 A HA 0.153 4.482 4.320 0.015 0.000 0.290 37 A C -1.235 176.364 177.584 0.025 0.000 1.206 37 A CA -1.150 50.897 52.037 0.017 0.000 0.850 37 A CB 0.850 19.845 19.000 -0.008 0.000 1.118 37 A HN 0.333 8.493 8.150 0.017 0.000 0.523 38 I N 4.039 124.636 120.570 0.044 0.000 2.505 38 I HA -0.122 4.105 4.170 0.094 0.000 0.287 38 I C -1.209 174.932 176.117 0.040 0.000 1.104 38 I CA -0.386 60.970 61.300 0.093 0.000 1.387 38 I CB -1.772 36.373 38.000 0.242 0.000 1.404 38 I HN -0.260 7.966 8.210 0.027 0.000 0.528 39 L N 6.628 127.872 121.223 0.035 0.000 2.342 39 L HA 0.249 4.580 4.340 -0.015 0.000 0.271 39 L C -0.927 175.957 176.870 0.024 0.000 1.008 39 L CA -1.681 53.165 54.840 0.009 0.000 0.818 39 L CB 2.145 44.204 42.059 -0.000 0.000 1.296 39 L HN -0.181 8.076 8.230 0.045 0.000 0.427 40 D N 0.426 120.832 120.400 0.011 0.000 2.362 40 D HA -0.059 4.605 4.640 0.041 0.000 0.238 40 D C 0.187 176.498 176.300 0.019 0.000 1.212 40 D CA 0.770 54.783 54.000 0.021 0.000 0.902 40 D CB 1.041 41.846 40.800 0.008 0.000 1.180 40 D HN 0.044 8.408 8.370 -0.009 0.000 0.445 41 K N 0.715 121.129 120.400 0.022 0.000 2.284 41 K HA -0.012 4.316 4.320 0.015 0.000 0.198 41 K C 0.370 176.977 176.600 0.011 0.000 1.048 41 K CA 2.345 58.642 56.287 0.017 0.000 0.987 41 K CB 0.307 32.819 32.500 0.020 0.000 0.800 41 K HN 0.296 8.563 8.250 0.028 0.000 0.486 42 T N -0.119 114.441 114.554 0.011 0.000 2.980 42 T HA -0.031 4.323 4.350 0.006 0.000 0.239 42 T C 0.229 174.931 174.700 0.003 0.000 1.011 42 T CA 2.955 65.059 62.100 0.007 0.000 1.171 42 T CB 0.273 69.146 68.868 0.008 0.000 0.873 42 T HN -0.130 8.119 8.240 0.014 0.000 0.431 43 T N -2.435 112.120 114.554 0.002 0.000 2.937 43 T HA -0.066 4.282 4.350 -0.003 0.000 0.260 43 T C -0.331 174.366 174.700 -0.006 0.000 1.051 43 T CA 0.166 62.264 62.100 -0.003 0.000 1.141 43 T CB 0.409 69.273 68.868 -0.006 0.000 0.879 43 T HN -0.592 7.650 8.240 0.004 0.000 0.459 44 N N -1.095 117.602 118.700 -0.005 0.000 2.735 44 N HA -0.314 4.612 4.740 -0.004 -0.189 0.248 44 N C -1.292 174.208 175.510 -0.016 0.000 1.083 44 N CA 0.959 54.005 53.050 -0.007 0.000 0.703 44 N CB -0.675 37.809 38.487 -0.005 0.000 1.005 44 N HN -0.028 8.292 8.380 -0.001 0.060 0.550 45 K N -3.494 116.892 120.400 -0.024 0.000 3.109 45 K HA 0.109 4.411 4.320 -0.030 0.000 0.214 45 K C -0.778 175.788 176.600 -0.056 0.000 1.196 45 K CA -1.782 54.484 56.287 -0.034 0.000 1.115 45 K CB -0.291 32.191 32.500 -0.031 0.000 1.103 45 K HN -0.593 7.633 8.250 -0.023 0.010 0.467 46 C N -0.728 118.537 119.300 -0.059 0.000 1.711 46 C HA -0.413 4.241 4.460 -0.080 -0.242 0.219 46 C C 0.931 175.821 174.990 -0.167 0.000 0.848 46 C CA 0.677 59.636 59.018 -0.097 0.000 3.224 46 C CB -0.458 27.224 27.740 -0.097 0.000 1.832 46 C HN 0.150 8.283 8.230 -0.041 0.072 0.246 47 K N 5.889 126.166 120.400 -0.206 0.000 2.211 47 K HA -0.272 3.935 4.320 -0.188 0.000 0.204 47 K C 0.216 176.389 176.600 -0.711 0.000 1.047 47 K CA 2.665 58.753 56.287 -0.332 0.000 0.935 47 K CB 0.419 32.816 32.500 -0.172 0.000 0.728 47 K HN -0.103 8.071 8.250 -0.127 0.000 0.452 48 G N -4.815 103.516 108.800 -0.782 0.000 2.148 48 G HA2 -0.246 3.499 3.960 -0.358 0.000 0.120 48 G HA3 -0.246 3.314 3.960 -0.666 0.000 0.120 48 G C -2.071 172.428 174.900 -0.669 0.000 1.034 48 G CA -0.470 44.217 45.100 -0.689 0.000 0.710 48 G HN -0.648 7.273 8.290 -0.552 0.038 0.495 49 Y N -2.890 117.380 120.300 -0.050 0.000 2.562 49 Y HA 0.903 5.550 4.550 -0.165 -0.196 0.345 49 Y C -1.530 174.213 175.900 -0.261 0.000 1.045 49 Y CA -3.394 54.597 58.100 -0.182 0.000 1.028 49 Y CB 2.678 41.024 38.460 -0.189 0.000 1.297 49 Y HN -0.936 7.035 8.280 -0.515 0.000 0.463 50 G N -1.640 107.025 108.800 -0.226 0.000 2.591 50 G HA2 0.545 4.454 3.960 -0.084 0.000 0.306 50 G HA3 0.545 4.437 3.960 -0.113 0.000 0.306 50 G C -3.340 171.427 174.900 -0.221 0.000 1.334 50 G CA -1.692 43.309 45.100 -0.164 0.000 0.981 50 G HN 0.775 8.776 8.290 -0.292 0.113 0.491 51 F N 2.628 122.469 119.950 -0.181 0.000 2.450 51 F HA 0.984 5.687 4.527 -0.101 -0.237 0.332 51 F C -1.224 174.558 175.800 -0.030 0.000 1.093 51 F CA -1.890 56.056 58.000 -0.090 0.000 1.003 51 F CB 4.581 43.569 39.000 -0.019 0.000 1.151 51 F HN 0.512 8.775 8.300 0.109 0.103 0.474 52 V N 7.062 126.987 119.914 0.018 0.000 2.559 52 V HA 0.160 4.344 4.120 0.108 0.000 0.289 52 V C -2.018 174.188 176.094 0.185 0.000 1.036 52 V CA -0.266 62.091 62.300 0.095 0.000 0.887 52 V CB 2.874 34.735 31.823 0.063 0.000 1.022 52 V HN 0.425 8.392 8.190 -0.372 0.000 0.442 53 D N 7.734 128.261 120.400 0.211 0.000 2.198 53 D HA 0.379 5.322 4.640 0.310 -0.118 0.245 53 D C -0.729 175.644 176.300 0.122 0.000 1.079 53 D CA 0.262 54.407 54.000 0.242 0.000 0.854 53 D CB 2.317 43.255 40.800 0.231 0.000 1.148 53 D HN 0.006 8.476 8.370 0.167 0.000 0.456 54 F N 1.751 121.732 119.950 0.051 0.000 2.497 54 F HA 0.266 4.941 4.527 0.036 -0.126 0.331 54 F C 0.685 176.509 175.800 0.040 0.000 1.060 54 F CA -1.259 56.764 58.000 0.038 0.000 0.989 54 F CB 3.361 42.378 39.000 0.029 0.000 1.245 54 F HN 0.173 8.601 8.300 0.442 0.137 0.486 55 D N 0.137 120.656 120.400 0.199 0.000 2.378 55 D HA -0.199 4.495 4.640 0.091 0.000 0.227 55 D C -0.548 175.830 176.300 0.130 0.000 1.012 55 D CA 1.631 55.705 54.000 0.123 0.000 0.905 55 D CB 0.690 41.540 40.800 0.084 0.000 0.895 55 D HN 0.387 8.879 8.370 0.204 0.000 0.532 56 S N -1.800 114.005 115.700 0.174 0.000 2.552 56 S HA 0.348 4.871 4.470 0.088 0.000 0.272 56 S C -1.964 172.689 174.600 0.088 0.000 1.150 56 S CA -1.940 56.326 58.200 0.110 0.000 0.849 56 S CB 1.104 64.354 63.200 0.084 0.000 1.113 56 S HN -0.608 7.778 8.310 0.271 0.086 0.458 57 P HA 0.217 4.758 4.420 0.008 -0.116 0.217 57 P C 1.048 178.327 177.300 -0.035 0.000 1.151 57 P CA 1.681 64.786 63.100 0.008 0.000 0.828 57 P CB 0.526 32.234 31.700 0.013 0.000 0.788 58 S N -2.457 113.231 115.700 -0.019 0.000 2.474 58 S HA -0.177 4.269 4.470 -0.039 0.000 0.235 58 S C 1.433 175.995 174.600 -0.064 0.000 0.997 58 S CA 2.238 60.419 58.200 -0.033 0.000 0.949 58 S CB -0.650 62.544 63.200 -0.010 0.000 0.766 58 S HN 0.236 8.548 8.310 0.003 0.000 0.517 59 A N 0.238 123.010 122.820 -0.081 0.000 1.887 59 A HA -0.093 4.171 4.320 -0.094 0.000 0.212 59 A C 1.240 178.503 177.584 -0.535 0.000 1.198 59 A CA 2.087 54.032 52.037 -0.154 0.000 0.628 59 A CB -0.242 18.791 19.000 0.055 0.000 0.847 59 A HN -0.879 7.072 8.150 -0.039 0.175 0.449 60 A N -1.218 121.221 122.820 -0.634 0.000 1.883 60 A HA -0.417 2.812 4.320 -1.818 0.000 0.217 60 A C 2.421 179.735 177.584 -0.450 0.000 1.186 60 A CA 2.759 54.287 52.037 -0.849 0.000 0.624 60 A CB -0.694 18.095 19.000 -0.351 0.000 0.822 60 A HN -0.553 7.404 8.150 -0.322 0.000 0.444 61 Q N -2.050 117.602 119.800 -0.246 0.000 2.133 61 Q HA -0.458 3.809 4.340 -0.122 0.000 0.208 61 Q C 2.207 178.136 176.000 -0.118 0.000 0.991 61 Q CA 3.156 58.874 55.803 -0.142 0.000 0.867 61 Q CB -0.440 28.244 28.738 -0.090 0.000 0.911 61 Q HN -0.310 7.833 8.270 -0.212 0.000 0.417 62 K N -1.136 119.187 120.400 -0.128 0.000 2.127 62 K HA -0.358 3.949 4.320 -0.021 0.000 0.208 62 K C 2.029 178.671 176.600 0.069 0.000 1.047 62 K CA 3.143 59.409 56.287 -0.035 0.000 0.927 62 K CB -0.297 32.187 32.500 -0.027 0.000 0.716 62 K HN -0.555 7.582 8.250 -0.175 0.008 0.450 63 A N -1.092 121.716 122.820 -0.020 0.000 1.854 63 A HA -0.274 4.180 4.320 0.223 0.000 0.214 63 A C 1.599 179.167 177.584 -0.026 0.000 1.192 63 A CA 3.042 55.067 52.037 -0.019 0.000 0.611 63 A CB -0.480 18.364 19.000 -0.260 0.000 0.832 63 A HN -0.099 7.792 8.150 -0.209 0.135 0.442 64 V N -1.236 118.634 119.914 -0.073 0.000 2.324 64 V HA -0.620 3.472 4.120 -0.047 0.000 0.250 64 V C 2.481 178.568 176.094 -0.012 0.000 1.060 64 V CA 4.521 66.792 62.300 -0.047 0.000 1.042 64 V CB -0.521 31.267 31.823 -0.059 0.000 0.650 64 V HN -0.593 7.524 8.190 -0.121 0.000 0.450 65 T N 1.102 115.653 114.554 -0.005 0.000 2.622 65 T HA -0.435 3.914 4.350 -0.001 0.000 0.266 65 T C 1.656 176.374 174.700 0.030 0.000 1.047 65 T CA 4.619 66.723 62.100 0.007 0.000 1.159 65 T CB -0.553 68.315 68.868 0.001 0.000 0.863 65 T HN 0.308 8.536 8.240 -0.020 0.000 0.422 66 A N 0.954 123.817 122.820 0.071 0.000 1.825 66 A HA -0.174 4.182 4.320 0.060 0.000 0.214 66 A C 2.131 179.771 177.584 0.092 0.000 1.206 66 A CA 2.688 54.785 52.037 0.100 0.000 0.609 66 A CB -0.811 18.305 19.000 0.193 0.000 0.851 66 A HN -0.721 7.484 8.150 0.091 0.000 0.445 67 L N -2.089 119.196 121.223 0.102 0.000 2.054 67 L HA -0.587 3.790 4.340 0.061 0.000 0.220 67 L C 2.584 179.472 176.870 0.029 0.000 1.081 67 L CA 3.087 57.954 54.840 0.045 0.000 0.780 67 L CB -0.820 41.230 42.059 -0.015 0.000 0.893 67 L HN 0.155 8.470 8.230 0.141 0.000 0.438 68 K N -1.726 118.687 120.400 0.021 0.000 2.020 68 K HA -0.313 4.151 4.320 0.012 -0.137 0.212 68 K C 3.057 179.668 176.600 0.018 0.000 1.050 68 K CA 3.027 59.323 56.287 0.015 0.000 0.929 68 K CB -0.356 32.149 32.500 0.008 0.000 0.714 68 K HN -0.187 8.068 8.250 0.020 0.007 0.443 69 A N -1.429 121.404 122.820 0.023 0.000 2.070 69 A HA -0.095 4.234 4.320 0.015 0.000 0.220 69 A C 1.542 179.140 177.584 0.024 0.000 1.159 69 A CA 2.363 54.412 52.037 0.020 0.000 0.656 69 A CB -0.986 18.025 19.000 0.020 0.000 0.800 69 A HN -0.068 8.019 8.150 0.027 0.079 0.453 70 S N -2.674 113.045 115.700 0.032 0.000 2.428 70 S HA -0.092 4.397 4.470 0.031 0.000 0.230 70 S C 0.298 174.912 174.600 0.024 0.000 1.014 70 S CA 1.388 59.608 58.200 0.033 0.000 0.957 70 S CB 0.498 63.725 63.200 0.045 0.000 0.784 70 S HN -0.489 7.673 8.310 0.037 0.171 0.499 71 G N -0.158 108.655 108.800 0.021 0.000 2.141 71 G HA2 -0.272 3.698 3.960 0.017 0.000 0.164 71 G HA3 -0.272 3.698 3.960 0.017 0.000 0.164 71 G C -1.299 173.612 174.900 0.019 0.000 1.009 71 G CA -0.313 44.798 45.100 0.018 0.000 0.677 71 G HN -0.480 7.678 8.290 0.022 0.144 0.508 72 V N 0.765 120.690 119.914 0.019 0.000 2.495 72 V HA 0.359 4.493 4.120 0.023 0.000 0.298 72 V C -1.429 174.678 176.094 0.021 0.000 1.031 72 V CA -2.894 59.417 62.300 0.019 0.000 0.871 72 V CB 2.601 34.430 31.823 0.011 0.000 0.988 72 V HN -0.717 7.484 8.190 0.019 0.000 0.432 73 Q N 7.927 127.748 119.800 0.035 0.000 2.301 73 Q HA -0.074 4.284 4.340 0.030 0.000 0.262 73 Q C -1.432 174.594 176.000 0.043 0.000 1.168 73 Q CA 0.246 56.074 55.803 0.043 0.000 0.908 73 Q CB -0.535 28.243 28.738 0.067 0.000 1.348 73 Q HN 0.441 8.736 8.270 0.042 0.000 0.441 74 A N 5.288 128.120 122.820 0.020 0.000 2.343 74 A HA 0.635 5.147 4.320 0.017 -0.182 0.308 74 A C -2.011 175.570 177.584 -0.005 0.000 1.092 74 A CA -1.281 50.758 52.037 0.003 0.000 0.751 74 A CB 2.625 21.608 19.000 -0.027 0.000 1.203 74 A HN 0.027 8.185 8.150 0.013 0.000 0.452 75 Q N 0.553 120.352 119.800 -0.000 0.000 2.552 75 Q HA 0.477 4.800 4.340 -0.028 0.000 0.289 75 Q C -0.365 175.607 176.000 -0.048 0.000 1.097 75 Q CA -2.798 52.992 55.803 -0.021 0.000 0.812 75 Q CB 2.460 31.185 28.738 -0.021 0.000 1.460 75 Q HN -0.022 8.263 8.270 0.025 0.000 0.452 76 M N 0.432 120.001 119.600 -0.051 0.000 3.376 76 M HA 0.064 4.578 4.480 -0.078 -0.081 0.218 76 M C -0.492 175.780 176.300 -0.047 0.000 1.295 76 M CA -2.093 53.174 55.300 -0.056 0.000 1.386 76 M CB -2.368 30.210 32.600 -0.038 0.000 1.205 76 M HN 0.296 8.561 8.290 -0.042 0.000 0.496 77 A N -0.083 122.692 122.820 -0.074 0.000 1.581 77 A HA -0.292 4.012 4.320 -0.028 0.000 0.205 77 A C -1.185 176.404 177.584 0.009 0.000 1.265 77 A CA 0.589 52.610 52.037 -0.027 0.000 0.666 77 A CB -0.715 18.293 19.000 0.013 0.000 1.155 77 A HN -0.634 7.363 8.150 -0.079 0.106 0.200 78 K N 1.768 122.125 120.400 -0.071 0.000 2.451 78 K HA -0.171 4.123 4.320 -0.043 0.000 0.280 78 K C 0.256 176.841 176.600 -0.025 0.000 1.020 78 K CA 0.662 56.909 56.287 -0.067 0.000 1.008 78 K CB -0.337 32.086 32.500 -0.128 0.000 0.917 78 K HN -0.030 8.126 8.250 -0.156 0.000 0.478 79 Q N 2.307 122.103 119.800 -0.007 0.000 2.360 79 Q HA -0.029 4.315 4.340 0.007 0.000 0.261 79 Q C 0.235 176.230 176.000 -0.007 0.000 0.802 79 Q CA 1.008 56.816 55.803 0.007 0.000 0.983 79 Q CB 0.207 28.965 28.738 0.034 0.000 1.211 79 Q HN 0.380 8.643 8.270 -0.011 0.000 0.523 80 S N -0.235 115.458 115.700 -0.011 0.000 3.039 80 S HA 0.305 4.768 4.470 -0.013 0.000 0.251 80 S C -0.024 174.564 174.600 -0.021 0.000 1.064 80 S CA 0.287 58.479 58.200 -0.013 0.000 0.822 80 S CB 1.101 64.297 63.200 -0.007 0.000 0.802 80 S HN -0.007 8.297 8.310 -0.011 0.000 0.519 81 G N 0.881 109.667 108.800 -0.023 0.000 2.337 81 G HA2 -0.054 3.884 3.960 -0.037 0.000 0.298 81 G HA3 -0.054 3.891 3.960 -0.025 0.000 0.298 81 G C -3.218 171.667 174.900 -0.025 0.000 1.335 81 G CA -0.442 44.641 45.100 -0.028 0.000 0.875 81 G HN -0.498 7.780 8.290 -0.020 0.000 0.579 82 P HA 0.220 4.626 4.420 -0.023 0.000 0.271 82 P C -0.797 176.493 177.300 -0.016 0.000 1.220 82 P CA -0.276 62.810 63.100 -0.022 0.000 0.768 82 P CB 0.634 32.321 31.700 -0.023 0.000 0.848 83 S N 2.490 118.181 115.700 -0.014 0.000 2.580 83 S HA 0.010 4.474 4.470 -0.010 0.000 0.274 83 S C 0.407 175.001 174.600 -0.010 0.000 1.329 83 S CA 0.263 58.457 58.200 -0.011 0.000 1.036 83 S CB 0.608 63.802 63.200 -0.010 0.000 0.919 83 S HN 0.133 8.434 8.310 -0.015 0.000 0.515 84 S N 1.951 117.646 115.700 -0.009 0.000 2.525 84 S HA 0.126 4.591 4.470 -0.008 0.000 0.242 84 S C 0.633 175.229 174.600 -0.007 0.000 1.164 84 S CA -0.635 57.561 58.200 -0.008 0.000 1.154 84 S CB 0.198 63.393 63.200 -0.008 0.000 0.875 84 S HN 0.101 8.406 8.310 -0.008 0.000 0.482 85 G N 0.000 108.796 108.800 -0.007 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 85 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 85 G HN 0.000 8.219 8.290 -0.007 0.066 0.925