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 2ct7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGALF HKKLTEGVLM RDPKFLWCAQ CSFGFIYERE QLEATCPQCH DATA SEQUENCE QTFCVRCKRQ WEEQHRGRSC EDFQNWKRMN SGPSSG 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 3.961 3.960 0.002 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 0.002 0.000 0.502 2 S N -1.123 114.578 115.700 0.002 0.000 2.643 2 S HA 0.690 5.161 4.470 0.002 0.000 0.270 2 S C -1.380 173.220 174.600 0.001 0.000 1.166 2 S CA -0.457 57.744 58.200 0.001 0.000 0.815 2 S CB 1.519 64.720 63.200 0.001 0.000 1.139 2 S HN 1.012 9.323 8.310 0.001 0.000 0.472 3 S N -0.104 115.597 115.700 0.001 0.000 2.636 3 S HA 0.731 5.201 4.470 0.000 0.000 0.268 3 S C -1.482 173.118 174.600 -0.000 0.000 1.159 3 S CA -0.949 57.251 58.200 0.001 0.000 0.815 3 S CB 2.256 65.457 63.200 0.001 0.000 1.130 3 S HN 0.601 8.912 8.310 0.001 0.000 0.471 4 G N 0.294 109.093 108.800 -0.001 0.000 2.535 4 G HA2 0.281 4.240 3.960 -0.002 0.000 0.662 4 G HA3 0.281 4.239 3.960 -0.003 0.000 0.662 4 G C -2.170 172.728 174.900 -0.004 0.000 1.417 4 G CA -0.746 44.353 45.100 -0.002 0.000 0.866 4 G HN 0.713 9.003 8.290 -0.000 0.000 0.647 5 S N 1.497 117.194 115.700 -0.005 0.000 2.550 5 S HA 0.106 4.571 4.470 -0.009 0.000 0.274 5 S C -1.402 173.193 174.600 -0.009 0.000 1.110 5 S CA -0.139 58.057 58.200 -0.007 0.000 1.013 5 S CB 0.777 63.975 63.200 -0.003 0.000 1.152 5 S HN 0.100 8.407 8.310 -0.005 0.000 0.450 6 S N 5.039 120.729 115.700 -0.017 0.000 2.536 6 S HA 0.357 4.820 4.470 -0.013 0.000 0.271 6 S C -1.466 173.112 174.600 -0.038 0.000 1.134 6 S CA 0.520 58.705 58.200 -0.025 0.000 0.897 6 S CB 1.089 64.267 63.200 -0.037 0.000 1.094 6 S HN 0.333 8.632 8.310 -0.019 0.000 0.473 7 G N 1.010 109.787 108.800 -0.038 0.000 2.030 7 G HA2 -0.012 3.905 3.960 -0.071 0.000 0.309 7 G HA3 -0.012 3.919 3.960 -0.047 0.000 0.309 7 G C -2.484 172.372 174.900 -0.073 0.000 1.668 7 G CA 0.985 46.052 45.100 -0.056 0.000 0.926 7 G HN 0.107 8.384 8.290 -0.022 0.000 0.652 8 A N 2.673 125.422 122.820 -0.118 0.000 2.594 8 A HA 0.279 4.414 4.320 -0.308 0.000 0.295 8 A C -0.785 176.564 177.584 -0.392 0.000 1.071 8 A CA 0.035 51.899 52.037 -0.288 0.000 0.685 8 A CB 1.785 20.678 19.000 -0.178 0.000 1.285 8 A HN -0.047 8.042 8.150 -0.100 0.000 0.405 9 L N -3.856 116.943 121.223 -0.706 0.000 2.622 9 L HA 0.165 4.365 4.340 -0.234 0.000 0.233 9 L C -0.637 176.030 176.870 -0.337 0.000 1.156 9 L CA 1.286 55.847 54.840 -0.465 0.000 0.866 9 L CB 0.033 41.842 42.059 -0.417 0.000 0.980 9 L HN 0.094 7.756 8.230 -0.947 0.000 0.448 10 F N -1.204 118.780 119.950 0.056 0.000 2.833 10 F HA 0.242 4.799 4.527 0.050 0.000 0.327 10 F C -0.375 175.501 175.800 0.126 0.000 1.184 10 F CA -1.175 56.862 58.000 0.062 0.000 1.328 10 F CB -2.442 36.579 39.000 0.036 0.000 1.440 10 F HN -0.158 7.446 8.300 -1.013 0.088 0.569 11 H N -0.274 118.836 119.070 0.067 0.000 2.089 11 H HA 0.136 4.733 4.556 0.069 0.000 0.206 11 H C 0.466 175.811 175.328 0.029 0.000 0.872 11 H CA 0.274 56.349 56.048 0.045 0.000 0.979 11 H CB 1.886 31.655 29.762 0.011 0.000 1.266 11 H HN -0.374 7.911 8.280 0.157 0.089 0.389 12 K N -0.654 119.733 120.400 -0.022 0.000 2.676 12 K HA 0.159 4.403 4.320 -0.125 0.000 0.205 12 K C -1.494 175.089 176.600 -0.027 0.000 1.084 12 K CA -0.382 55.848 56.287 -0.095 0.000 1.057 12 K CB 0.934 33.349 32.500 -0.141 0.000 0.791 12 K HN 0.024 8.305 8.250 0.051 0.000 0.484 13 K N 0.315 120.725 120.400 0.017 0.000 2.450 13 K HA 0.144 4.468 4.320 0.007 0.000 0.257 13 K C -0.927 175.701 176.600 0.047 0.000 0.953 13 K CA -0.589 55.714 56.287 0.026 0.000 0.844 13 K CB 0.377 32.895 32.500 0.031 0.000 1.103 13 K HN -0.284 7.933 8.250 0.049 0.062 0.429 14 L N 5.500 126.739 121.223 0.027 0.000 2.371 14 L HA 0.165 4.525 4.340 0.033 0.000 0.272 14 L C 0.999 177.889 176.870 0.033 0.000 1.124 14 L CA -0.273 54.583 54.840 0.027 0.000 0.816 14 L CB 0.697 42.763 42.059 0.011 0.000 1.129 14 L HN 0.255 8.494 8.230 0.014 0.000 0.448 15 T N 2.269 116.842 114.554 0.033 0.000 2.932 15 T HA -0.117 4.258 4.350 0.042 0.000 0.312 15 T C -1.007 173.704 174.700 0.019 0.000 1.071 15 T CA 0.837 62.955 62.100 0.030 0.000 1.128 15 T CB 0.551 69.431 68.868 0.020 0.000 0.984 15 T HN -0.048 8.209 8.240 0.030 0.000 0.549 16 E N 4.042 124.253 120.200 0.018 0.000 2.321 16 E HA 0.030 4.385 4.350 0.008 0.000 0.278 16 E C -1.429 175.177 176.600 0.010 0.000 0.902 16 E CA -0.833 55.574 56.400 0.012 0.000 0.758 16 E CB 1.513 31.220 29.700 0.012 0.000 1.213 16 E HN 0.068 8.442 8.360 0.023 0.000 0.426 17 G N 2.046 110.849 108.800 0.006 0.000 2.450 17 G HA2 -0.292 3.669 3.960 0.003 0.000 0.302 17 G HA3 -0.292 3.671 3.960 0.005 0.000 0.302 17 G C -0.702 174.201 174.900 0.004 0.000 0.957 17 G CA 0.863 45.966 45.100 0.004 0.000 1.005 17 G HN 0.312 8.605 8.290 0.004 0.000 0.514 18 V N -0.848 119.068 119.914 0.004 0.000 2.275 18 V HA 0.045 4.166 4.120 0.002 0.000 0.272 18 V C -0.337 175.755 176.094 -0.003 0.000 1.028 18 V CA -0.187 62.114 62.300 0.002 0.000 0.810 18 V CB -0.162 31.664 31.823 0.004 0.000 1.043 18 V HN -0.197 7.984 8.190 0.004 0.011 0.453 19 L N 2.151 123.372 121.223 -0.004 0.000 3.255 19 L HA 0.311 4.647 4.340 -0.007 0.000 0.293 19 L C 0.057 176.922 176.870 -0.008 0.000 1.302 19 L CA 0.385 55.222 54.840 -0.006 0.000 0.977 19 L CB 0.420 42.477 42.059 -0.003 0.000 1.390 19 L HN 0.135 8.363 8.230 -0.003 0.000 0.588 20 M N -0.812 118.781 119.600 -0.012 0.000 2.858 20 M HA 0.043 4.513 4.480 -0.016 0.000 0.255 20 M C -0.074 176.210 176.300 -0.025 0.000 1.336 20 M CA 0.127 55.417 55.300 -0.017 0.000 1.220 20 M CB 0.118 32.708 32.600 -0.016 0.000 1.252 20 M HN -0.451 7.832 8.290 -0.011 0.000 0.538 21 R N 2.454 122.938 120.500 -0.027 0.000 2.678 21 R HA -0.187 4.128 4.340 -0.042 0.000 0.264 21 R C -1.131 175.149 176.300 -0.034 0.000 0.995 21 R CA 0.681 56.759 56.100 -0.036 0.000 1.098 21 R CB 0.561 30.838 30.300 -0.038 0.000 0.949 21 R HN -0.249 8.007 8.270 -0.023 0.000 0.422 22 D N 4.622 124.997 120.400 -0.043 0.000 2.210 22 D HA 0.176 4.802 4.640 -0.023 0.000 0.249 22 D C -0.672 175.616 176.300 -0.019 0.000 1.078 22 D CA -1.185 52.795 54.000 -0.034 0.000 0.875 22 D CB 0.392 41.153 40.800 -0.065 0.000 1.175 22 D HN 0.110 8.449 8.370 -0.052 0.000 0.440 23 P HA -0.103 4.303 4.420 -0.023 0.000 0.196 23 P C -0.543 176.766 177.300 0.014 0.000 1.105 23 P CA 0.681 63.778 63.100 -0.006 0.000 0.866 23 P CB 0.645 32.341 31.700 -0.007 0.000 0.706 24 K N -1.229 119.202 120.400 0.053 0.000 2.637 24 K HA 0.185 4.566 4.320 0.101 0.000 0.248 24 K C -2.151 174.553 176.600 0.174 0.000 0.971 24 K CA -0.702 55.656 56.287 0.118 0.000 0.858 24 K CB 1.372 33.954 32.500 0.138 0.000 1.170 24 K HN -0.288 7.995 8.250 0.055 0.000 0.443 25 F N 4.958 124.860 119.950 -0.080 0.000 2.423 25 F HA 0.063 4.487 4.527 -0.172 0.000 0.356 25 F C -1.160 174.467 175.800 -0.289 0.000 1.170 25 F CA -0.921 56.948 58.000 -0.218 0.000 1.163 25 F CB 0.021 38.806 39.000 -0.358 0.000 1.318 25 F HN 0.278 8.685 8.300 0.179 0.000 0.569 26 L N 8.329 129.246 121.223 -0.509 0.000 2.287 26 L HA 0.413 4.556 4.340 -0.327 0.000 0.287 26 L C -2.257 174.078 176.870 -0.891 0.000 1.022 26 L CA -0.793 53.720 54.840 -0.545 0.000 0.814 26 L CB 2.139 43.853 42.059 -0.574 0.000 1.217 26 L HN -0.276 7.692 8.230 -0.437 0.000 0.420 27 W N 2.215 123.136 121.300 -0.632 0.000 3.042 27 W HA 0.367 4.445 4.660 -0.971 0.000 0.342 27 W C -1.919 174.437 176.519 -0.272 0.000 1.240 27 W CA -3.702 53.294 57.345 -0.581 0.000 1.166 27 W CB 0.436 29.595 29.460 -0.501 0.000 1.469 27 W HN -0.349 7.951 8.180 0.200 0.000 0.579 28 C N -0.564 118.579 119.300 -0.262 0.000 2.835 28 C HA -0.118 3.425 4.460 -1.529 0.000 0.340 28 C C 1.803 176.346 174.990 -0.745 0.000 1.387 28 C CA 1.752 60.320 59.018 -0.750 0.000 2.196 28 C CB 0.507 27.980 27.740 -0.446 0.000 2.473 28 C HN 0.734 8.946 8.230 -0.030 0.000 0.757 29 A N -0.754 121.693 122.820 -0.622 0.000 2.390 29 A HA 0.034 4.082 4.320 -0.453 0.000 0.232 29 A C -0.178 177.190 177.584 -0.361 0.000 1.233 29 A CA 1.801 53.581 52.037 -0.428 0.000 0.907 29 A CB 0.074 18.916 19.000 -0.263 0.000 0.967 29 A HN 0.453 8.217 8.150 -0.644 0.000 0.512 30 Q N -2.020 117.564 119.800 -0.360 0.000 2.631 30 Q HA -0.147 4.055 4.340 -0.231 0.000 0.220 30 Q C 0.901 176.738 176.000 -0.271 0.000 0.819 30 Q CA 0.890 56.538 55.803 -0.258 0.000 0.914 30 Q CB 0.721 29.353 28.738 -0.177 0.000 1.248 30 Q HN -0.059 7.917 8.270 -0.404 0.052 0.629 31 C N -0.784 118.364 119.300 -0.254 0.000 2.467 31 C HA 0.177 4.535 4.460 -0.170 0.000 0.279 31 C C 0.190 175.011 174.990 -0.281 0.000 1.347 31 C CA -0.504 58.395 59.018 -0.198 0.000 1.748 31 C CB -0.011 27.674 27.740 -0.091 0.000 1.977 31 C HN 0.126 8.205 8.230 -0.252 0.000 0.501 32 S N 0.339 115.754 115.700 -0.475 0.000 3.711 32 S HA -0.416 3.434 4.470 -1.251 -0.130 0.374 32 S C -0.757 173.815 174.600 -0.047 0.000 0.969 32 S CA 0.430 58.146 58.200 -0.807 0.000 1.198 32 S CB -1.692 60.725 63.200 -1.305 0.000 0.903 32 S HN -0.086 7.931 8.310 -0.487 0.000 0.493 33 F N 2.165 122.119 119.950 0.006 0.000 2.000 33 F HA -0.261 4.339 4.527 0.121 0.000 0.296 33 F C 0.556 176.523 175.800 0.278 0.000 1.159 33 F CA 2.982 61.084 58.000 0.170 0.000 1.183 33 F CB 0.736 39.895 39.000 0.266 0.000 0.959 33 F HN -0.672 7.740 8.300 0.186 0.000 0.490 34 G N -2.082 107.050 108.800 0.553 0.000 2.662 34 G HA2 -0.273 3.216 3.960 -0.786 0.000 0.558 34 G HA3 -0.273 3.877 3.960 0.317 0.000 0.558 34 G C -1.646 173.281 174.900 0.046 0.000 1.081 34 G CA -0.518 44.590 45.100 0.013 0.000 1.261 34 G HN -0.352 8.201 8.290 0.439 0.000 0.559 35 F N -1.250 118.562 119.950 -0.230 0.000 2.596 35 F HA 0.421 4.939 4.527 -0.015 0.000 0.311 35 F C -1.915 173.811 175.800 -0.123 0.000 1.116 35 F CA -2.407 55.526 58.000 -0.112 0.000 0.957 35 F CB 2.460 41.379 39.000 -0.136 0.000 1.250 35 F HN -0.531 7.096 8.300 -1.122 0.000 0.444 36 I N 2.473 123.151 120.570 0.180 0.000 2.441 36 I HA 0.291 4.724 4.170 0.116 -0.193 0.287 36 I C 0.385 176.676 176.117 0.290 0.000 1.049 36 I CA -0.948 60.457 61.300 0.174 0.000 1.381 36 I CB -0.579 37.500 38.000 0.131 0.000 1.409 36 I HN 0.314 8.651 8.210 0.211 0.000 0.523 37 Y N 5.370 125.705 120.300 0.058 0.000 2.638 37 Y HA 0.109 4.697 4.550 0.063 0.000 0.275 37 Y C -0.248 175.647 175.900 -0.009 0.000 1.122 37 Y CA -0.650 57.478 58.100 0.047 0.000 1.266 37 Y CB 1.816 40.305 38.460 0.048 0.000 1.317 37 Y HN -0.322 8.248 8.280 0.483 0.000 0.501 38 E N -1.219 118.403 120.200 -0.963 0.000 2.170 38 E HA -0.449 3.304 4.350 -0.995 0.000 0.214 38 E C -1.169 174.984 176.600 -0.745 0.000 1.344 38 E CA 1.030 56.917 56.400 -0.855 0.000 0.714 38 E CB -2.324 27.181 29.700 -0.325 0.000 1.112 38 E HN 0.274 8.280 8.360 -0.590 0.000 0.350 39 R N -1.919 117.952 120.500 -1.049 0.000 2.758 39 R HA 0.059 4.233 4.340 -0.277 0.000 0.265 39 R C 0.280 176.437 176.300 -0.239 0.000 1.016 39 R CA -1.642 54.227 56.100 -0.384 0.000 1.040 39 R CB 2.276 32.514 30.300 -0.103 0.000 1.152 39 R HN -0.475 6.397 8.270 -2.306 0.014 0.503 40 E N 0.621 120.748 120.200 -0.120 0.000 2.354 40 E HA 0.115 4.429 4.350 -0.061 0.000 0.252 40 E C -1.163 175.409 176.600 -0.046 0.000 1.330 40 E CA -0.003 56.355 56.400 -0.068 0.000 1.658 40 E CB -2.137 27.525 29.700 -0.064 0.000 1.460 40 E HN 0.332 8.624 8.360 -0.113 0.000 0.435 41 Q N -1.594 118.189 119.800 -0.029 0.000 2.615 41 Q HA 0.114 4.391 4.340 -0.105 0.000 0.298 41 Q C -1.239 174.650 176.000 -0.184 0.000 1.023 41 Q CA -0.669 55.072 55.803 -0.104 0.000 0.768 41 Q CB 1.847 30.506 28.738 -0.131 0.000 1.500 41 Q HN -0.729 7.477 8.270 0.038 0.086 0.441 42 L N -1.800 119.176 121.223 -0.413 0.000 3.202 42 L HA 0.222 4.229 4.340 -0.554 0.000 0.278 42 L C -0.653 175.472 176.870 -1.242 0.000 1.268 42 L CA -0.016 54.377 54.840 -0.745 0.000 1.034 42 L CB 0.765 42.356 42.059 -0.780 0.000 1.407 42 L HN 0.077 8.066 8.230 -0.402 0.000 0.581 43 E N 0.378 120.072 120.200 -0.842 0.000 3.312 43 E HA 0.123 3.778 4.350 -1.157 0.000 0.215 43 E C -1.283 175.003 176.600 -0.522 0.000 1.160 43 E CA -1.532 54.380 56.400 -0.813 0.000 1.267 43 E CB -0.134 29.222 29.700 -0.574 0.000 1.361 43 E HN -0.231 7.913 8.360 -0.556 -0.118 0.433 44 A N 2.092 124.552 122.820 -0.600 0.000 2.388 44 A HA 0.168 4.307 4.320 -0.302 0.000 0.257 44 A C -1.389 175.983 177.584 -0.352 0.000 1.095 44 A CA 0.039 51.794 52.037 -0.470 0.000 0.791 44 A CB 1.330 19.933 19.000 -0.661 0.000 1.029 44 A HN -0.395 7.290 8.150 -0.774 0.000 0.489 45 T N 2.072 116.509 114.554 -0.194 0.000 2.841 45 T HA 0.123 4.639 4.350 0.016 -0.156 0.285 45 T C -0.803 173.811 174.700 -0.144 0.000 0.991 45 T CA -0.985 61.066 62.100 -0.083 0.000 0.966 45 T CB 1.686 70.509 68.868 -0.076 0.000 0.962 45 T HN -0.150 7.962 8.240 -0.213 0.000 0.438 46 C N 8.142 127.467 119.300 0.041 0.000 2.648 46 C HA 0.310 4.642 4.460 -0.213 0.000 0.419 46 C C -0.729 174.009 174.990 -0.420 0.000 1.352 46 C CA -2.123 56.836 59.018 -0.098 0.000 1.816 46 C CB 0.552 28.373 27.740 0.135 0.000 2.598 46 C HN 0.576 8.923 8.230 0.193 0.000 0.598 47 P HA -0.109 4.053 4.420 -0.430 0.000 0.239 47 P C -1.258 175.717 177.300 -0.541 0.000 1.184 47 P CA 1.515 64.228 63.100 -0.644 0.000 0.760 47 P CB -0.237 30.945 31.700 -0.863 0.000 0.884 48 Q N -3.794 115.745 119.800 -0.436 0.000 2.618 48 Q HA 0.006 4.232 4.340 -0.189 0.000 0.209 48 Q C 0.997 176.799 176.000 -0.330 0.000 0.797 48 Q CA 1.738 57.424 55.803 -0.195 0.000 0.888 48 Q CB 1.301 30.198 28.738 0.265 0.000 1.244 48 Q HN -0.419 7.515 8.270 -0.378 0.109 0.626 49 C N -3.248 115.954 119.300 -0.163 0.000 2.446 49 C HA -0.071 4.381 4.460 -0.012 0.000 0.279 49 C C 0.263 175.256 174.990 0.006 0.000 1.366 49 C CA 0.947 59.934 59.018 -0.052 0.000 1.763 49 C CB -0.297 27.445 27.740 0.003 0.000 1.929 49 C HN -0.439 7.748 8.230 -0.071 0.000 0.509 50 H N -4.109 114.981 119.070 0.032 0.000 2.862 50 H HA -0.365 4.308 4.556 -0.027 -0.133 0.290 50 H C -1.596 173.755 175.328 0.039 0.000 1.211 50 H CA 0.703 56.755 56.048 0.007 0.000 1.140 50 H CB -2.546 27.213 29.762 -0.006 0.000 1.341 50 H HN -0.198 7.797 8.280 -0.274 0.120 0.392 51 Q N -1.810 118.087 119.800 0.162 0.000 2.307 51 Q HA 0.230 4.656 4.340 0.145 0.000 0.262 51 Q C -0.481 175.656 176.000 0.229 0.000 0.961 51 Q CA -1.259 54.646 55.803 0.170 0.000 0.882 51 Q CB 2.254 31.077 28.738 0.142 0.000 1.264 51 Q HN -0.242 8.093 8.270 0.140 0.018 0.446 52 T N 9.046 123.698 114.554 0.164 0.000 2.769 52 T HA 0.346 4.948 4.350 -0.005 -0.255 0.293 52 T C -0.594 174.236 174.700 0.218 0.000 0.931 52 T CA 1.335 63.492 62.100 0.096 0.000 1.139 52 T CB 0.054 68.951 68.868 0.049 0.000 0.881 52 T HN 0.433 8.757 8.240 0.141 0.000 0.532 53 F N 5.763 125.714 119.950 0.001 0.000 2.578 53 F HA 0.679 5.496 4.527 0.147 -0.202 0.311 53 F C -1.665 174.107 175.800 -0.046 0.000 1.094 53 F CA -3.013 55.015 58.000 0.046 0.000 0.923 53 F CB 2.453 41.475 39.000 0.037 0.000 1.230 53 F HN -0.167 8.003 8.300 -0.216 0.000 0.450 54 C N 2.800 122.143 119.300 0.071 0.000 2.665 54 C HA 0.049 4.267 4.460 -0.404 0.000 0.416 54 C C 1.436 176.294 174.990 -0.221 0.000 1.305 54 C CA 0.143 59.096 59.018 -0.108 0.000 1.903 54 C CB 1.246 29.084 27.740 0.163 0.000 2.704 54 C HN 0.331 8.759 8.230 0.329 0.000 0.629 55 V N 3.028 122.721 119.914 -0.368 0.000 3.623 55 V HA 0.050 3.959 4.120 -0.351 0.000 0.271 55 V C -0.413 175.619 176.094 -0.103 0.000 1.248 55 V CA 1.434 63.517 62.300 -0.361 0.000 1.156 55 V CB -0.174 31.250 31.823 -0.666 0.000 0.870 55 V HN 0.370 8.316 8.190 -0.406 0.000 0.453 56 R N 0.121 120.614 120.500 -0.010 0.000 2.009 56 R HA 0.009 4.383 4.340 0.057 0.000 0.206 56 R C 1.718 178.091 176.300 0.122 0.000 1.356 56 R CA 1.814 57.954 56.100 0.066 0.000 1.088 56 R CB 0.559 30.909 30.300 0.083 0.000 0.959 56 R HN -0.634 7.555 8.270 -0.026 0.066 0.469 57 C N -3.915 115.484 119.300 0.164 0.000 2.472 57 C HA 0.111 4.664 4.460 0.156 0.000 0.278 57 C C -0.376 174.729 174.990 0.191 0.000 1.447 57 C CA -0.946 58.182 59.018 0.183 0.000 1.773 57 C CB -0.425 27.452 27.740 0.228 0.000 1.793 57 C HN 0.003 8.339 8.230 0.177 0.000 0.544 58 K N -2.801 117.740 120.400 0.235 0.000 3.096 58 K HA -0.405 4.500 4.320 0.571 -0.242 0.266 58 K C -0.923 175.826 176.600 0.248 0.000 1.043 58 K CA 1.222 57.699 56.287 0.317 0.000 0.758 58 K CB -2.480 30.140 32.500 0.199 0.000 1.260 58 K HN 0.026 8.343 8.250 0.212 0.059 0.481 59 R N -3.094 117.574 120.500 0.280 0.000 2.892 59 R HA 0.273 4.714 4.340 0.170 0.000 0.265 59 R C -1.013 175.453 176.300 0.277 0.000 1.025 59 R CA -2.109 54.129 56.100 0.231 0.000 0.982 59 R CB 2.663 33.095 30.300 0.221 0.000 1.185 59 R HN -0.921 7.524 8.270 0.302 0.006 0.484 60 Q N 2.884 122.818 119.800 0.223 0.000 2.292 60 Q HA -0.325 4.172 4.340 0.263 0.000 0.290 60 Q C -0.174 175.966 176.000 0.233 0.000 1.161 60 Q CA 0.676 56.617 55.803 0.229 0.000 0.974 60 Q CB -0.372 28.467 28.738 0.169 0.000 1.136 60 Q HN 0.352 8.730 8.270 0.181 0.000 0.398 61 W N 6.901 128.219 121.300 0.030 0.000 2.275 61 W HA -0.248 4.310 4.660 -0.171 0.000 0.353 61 W C -0.802 175.686 176.519 -0.051 0.000 1.277 61 W CA 1.064 58.357 57.345 -0.086 0.000 1.347 61 W CB 0.808 30.196 29.460 -0.119 0.000 1.220 61 W HN -0.409 8.022 8.180 0.419 0.000 0.613 62 E N 2.688 122.284 120.200 -1.006 0.000 2.335 62 E HA 0.048 4.236 4.350 -0.271 0.000 0.280 62 E C -0.884 175.254 176.600 -0.771 0.000 0.918 62 E CA -1.032 55.013 56.400 -0.591 0.000 0.765 62 E CB 1.960 31.555 29.700 -0.175 0.000 1.218 62 E HN -0.369 6.634 8.360 -2.262 0.000 0.425 63 E N 4.773 124.762 120.200 -0.350 0.000 2.147 63 E HA -0.368 3.901 4.350 -0.134 0.000 0.199 63 E C 1.063 177.488 176.600 -0.292 0.000 1.005 63 E CA 3.114 59.379 56.400 -0.223 0.000 0.810 63 E CB -0.226 29.414 29.700 -0.099 0.000 0.736 63 E HN 0.420 8.655 8.360 -0.209 0.000 0.460 64 Q N -3.969 115.602 119.800 -0.382 0.000 2.167 64 Q HA -0.243 3.870 4.340 -0.380 0.000 0.202 64 Q C 1.589 177.407 176.000 -0.302 0.000 0.970 64 Q CA 2.188 57.709 55.803 -0.470 0.000 0.855 64 Q CB -0.739 27.334 28.738 -1.108 0.000 0.911 64 Q HN 0.211 8.236 8.270 -0.382 0.016 0.438 65 H N -0.210 118.498 119.070 -0.604 0.000 2.421 65 H HA -0.235 4.094 4.556 -0.378 0.000 0.298 65 H C 0.858 175.833 175.328 -0.588 0.000 1.087 65 H CA 1.801 57.291 56.048 -0.932 0.000 1.330 65 H CB 0.250 28.656 29.762 -2.260 0.000 1.388 65 H HN -0.169 7.639 8.280 -0.560 0.136 0.526 66 R N -0.863 119.450 120.500 -0.311 0.000 2.486 66 R HA -0.362 4.245 4.340 0.446 0.000 0.303 66 R C 0.470 176.826 176.300 0.094 0.000 0.958 66 R CA 1.609 57.786 56.100 0.128 0.000 1.077 66 R CB -0.497 29.898 30.300 0.159 0.000 0.921 66 R HN -0.761 7.086 8.270 -0.514 0.115 0.406 67 G N 3.813 112.701 108.800 0.146 0.000 2.336 67 G HA2 -0.352 3.665 3.960 0.095 0.000 0.233 67 G HA3 -0.352 3.653 3.960 0.075 0.000 0.233 67 G C -0.458 174.511 174.900 0.115 0.000 1.053 67 G CA 0.088 45.250 45.100 0.103 0.000 0.625 67 G HN 0.386 8.800 8.290 0.207 0.000 0.511 68 R N 0.627 121.215 120.500 0.145 0.000 2.602 68 R HA 0.349 4.763 4.340 0.124 0.000 0.237 68 R C -0.946 175.512 176.300 0.263 0.000 1.219 68 R CA -1.531 54.666 56.100 0.161 0.000 1.121 68 R CB 1.592 31.963 30.300 0.119 0.000 1.408 68 R HN 0.113 8.256 8.270 0.139 0.211 0.559 69 S N -1.739 114.094 115.700 0.222 0.000 2.739 69 S HA 0.287 4.983 4.470 0.377 0.000 0.306 69 S C 1.125 175.883 174.600 0.264 0.000 1.115 69 S CA -1.413 56.958 58.200 0.285 0.000 0.985 69 S CB 2.183 65.486 63.200 0.173 0.000 1.133 69 S HN -0.017 8.387 8.310 0.156 0.000 0.541 70 C N 2.471 121.962 119.300 0.318 0.000 2.403 70 C HA -0.157 4.388 4.460 0.142 0.000 0.279 70 C C 2.480 177.551 174.990 0.136 0.000 1.269 70 C CA 2.798 61.947 59.018 0.218 0.000 1.774 70 C CB -1.126 26.760 27.740 0.243 0.000 1.993 70 C HN 0.675 9.100 8.230 0.324 0.000 0.496 71 E N 0.086 120.359 120.200 0.121 0.000 2.008 71 E HA -0.364 4.036 4.350 0.083 0.000 0.191 71 E C 1.492 178.135 176.600 0.072 0.000 0.986 71 E CA 3.434 59.887 56.400 0.088 0.000 0.807 71 E CB -0.523 29.224 29.700 0.078 0.000 0.766 71 E HN 0.360 8.781 8.360 0.135 0.020 0.450 72 D N -1.068 119.379 120.400 0.078 0.000 2.133 72 D HA -0.301 4.376 4.640 0.061 0.000 0.195 72 D C 2.080 178.421 176.300 0.068 0.000 0.997 72 D CA 3.647 57.691 54.000 0.073 0.000 0.840 72 D CB -0.463 40.387 40.800 0.083 0.000 0.947 72 D HN 0.009 8.432 8.370 0.089 0.000 0.452 73 F N 0.309 120.164 119.950 -0.158 0.000 2.065 73 F HA -0.488 3.893 4.527 -0.243 0.000 0.298 73 F C 1.145 176.894 175.800 -0.086 0.000 1.112 73 F CA 3.576 61.402 58.000 -0.290 0.000 1.212 73 F CB 0.186 38.660 39.000 -0.877 0.000 0.975 73 F HN 0.234 8.477 8.300 0.089 0.111 0.476 74 Q N -1.084 118.664 119.800 -0.087 0.000 2.062 74 Q HA -0.545 3.677 4.340 -0.196 0.000 0.209 74 Q C 2.316 178.253 176.000 -0.105 0.000 0.996 74 Q CA 3.649 59.387 55.803 -0.108 0.000 0.859 74 Q CB -0.266 28.483 28.738 0.019 0.000 0.920 74 Q HN -0.439 7.879 8.270 0.079 0.000 0.415 75 N N -1.679 116.997 118.700 -0.039 0.000 2.192 75 N HA -0.373 4.340 4.740 -0.044 0.000 0.188 75 N C 1.936 177.420 175.510 -0.043 0.000 1.013 75 N CA 3.264 56.296 53.050 -0.030 0.000 0.863 75 N CB -0.262 38.226 38.487 0.001 0.000 0.990 75 N HN -0.488 7.886 8.380 -0.010 0.000 0.430 76 W N 0.264 121.413 121.300 -0.252 0.000 2.436 76 W HA -0.179 4.374 4.660 -0.177 0.000 0.284 76 W C 0.430 176.759 176.519 -0.316 0.000 1.225 76 W CA 3.445 60.630 57.345 -0.267 0.000 1.271 76 W CB 0.210 29.492 29.460 -0.297 0.000 1.114 76 W HN 0.031 8.108 8.180 0.055 0.136 0.559 77 K N -1.277 119.131 120.400 0.014 0.000 2.031 77 K HA -0.318 4.067 4.320 0.109 0.000 0.205 77 K C 2.644 179.130 176.600 -0.190 0.000 1.049 77 K CA 2.867 59.121 56.287 -0.054 0.000 0.939 77 K CB -0.637 31.776 32.500 -0.146 0.000 0.717 77 K HN -0.245 7.799 8.250 -0.106 0.143 0.438 78 R N -2.217 118.187 120.500 -0.160 0.000 2.115 78 R HA -0.186 4.254 4.340 -0.118 -0.171 0.230 78 R C 1.760 177.941 176.300 -0.198 0.000 1.111 78 R CA 2.578 58.593 56.100 -0.142 0.000 0.976 78 R CB -0.733 29.509 30.300 -0.096 0.000 0.870 78 R HN -0.309 7.880 8.270 -0.134 0.000 0.445 79 M N -2.678 116.756 119.600 -0.276 0.000 2.191 79 M HA -0.252 4.092 4.480 -0.227 0.000 0.262 79 M C 2.571 178.607 176.300 -0.440 0.000 1.083 79 M CA 3.156 58.265 55.300 -0.318 0.000 1.154 79 M CB 0.267 32.674 32.600 -0.322 0.000 1.344 79 M HN -0.545 7.557 8.290 -0.281 0.019 0.431 80 N N -0.774 117.470 118.700 -0.761 0.000 2.083 80 N HA -0.117 4.233 4.740 -0.650 0.000 0.190 80 N C 2.315 177.534 175.510 -0.486 0.000 1.047 80 N CA 2.676 55.206 53.050 -0.867 0.000 0.845 80 N CB 0.237 37.545 38.487 -1.964 0.000 1.025 80 N HN 0.238 7.946 8.380 -0.926 0.116 0.428 81 S N 1.078 116.538 115.700 -0.401 0.000 2.930 81 S HA -0.032 4.354 4.470 -0.140 0.000 0.257 81 S C -0.483 174.032 174.600 -0.141 0.000 1.208 81 S CA -0.876 57.219 58.200 -0.175 0.000 1.233 81 S CB -1.934 61.226 63.200 -0.066 0.000 0.900 81 S HN -0.367 7.547 8.310 -0.510 0.090 0.472 82 G N 1.891 110.591 108.800 -0.168 0.000 2.707 82 G HA2 -0.335 3.546 3.960 -0.132 0.000 0.279 82 G HA3 -0.335 3.568 3.960 -0.095 0.000 0.279 82 G C -1.748 173.089 174.900 -0.104 0.000 1.345 82 G CA -0.048 44.978 45.100 -0.123 0.000 0.912 82 G HN -0.496 7.541 8.290 -0.216 0.123 0.563 83 P HA -0.097 4.283 4.420 -0.067 0.000 0.226 83 P C -0.725 176.547 177.300 -0.046 0.000 1.153 83 P CA 0.968 64.031 63.100 -0.061 0.000 0.777 83 P CB 0.337 32.008 31.700 -0.049 0.000 0.794 84 S N -0.021 115.653 115.700 -0.043 0.000 2.718 84 S HA 0.127 4.583 4.470 -0.022 0.000 0.294 84 S C -1.249 173.337 174.600 -0.024 0.000 1.157 84 S CA -0.922 57.262 58.200 -0.027 0.000 1.121 84 S CB 0.592 63.779 63.200 -0.021 0.000 1.015 84 S HN -0.257 7.970 8.310 -0.050 0.053 0.479 85 S N 5.432 121.122 115.700 -0.017 0.000 2.549 85 S HA 0.073 4.639 4.470 -0.011 -0.103 0.279 85 S C 1.068 175.675 174.600 0.011 0.000 1.321 85 S CA -0.243 57.955 58.200 -0.003 0.000 1.054 85 S CB 0.622 63.827 63.200 0.009 0.000 0.899 85 S HN 0.002 8.303 8.310 -0.016 0.000 0.497 86 G N 0.000 108.810 108.800 0.017 0.000 5.446 86 G HA2 0.000 nan 3.960 nan 0.000 0.244 86 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 86 G CA 0.000 45.112 45.100 0.021 0.000 0.502 86 G HN 0.000 8.300 8.290 0.017 0.000 0.925