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 1eih_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVIPSPccMF FVSKRIPENR VVSYQLSSRS TcLKAGVIFT TKKGQQScGD DATA SEQUENCE PKQEWVQRYM KNLDAKQKKA SPR 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 V HA 0.000 4.087 4.120 -0.055 0.000 0.000 1 V C 0.000 176.057 176.094 -0.061 0.000 0.000 1 V CA 0.000 62.266 62.300 -0.057 0.000 0.000 1 V CB 0.000 31.779 31.823 -0.073 0.000 0.000 2 V N 5.848 125.726 119.914 -0.060 0.000 2.789 2 V HA 0.549 4.637 4.120 -0.054 0.000 0.311 2 V C -2.063 173.993 176.094 -0.063 0.000 1.073 2 V CA -0.602 61.666 62.300 -0.053 0.000 0.921 2 V CB 2.142 33.945 31.823 -0.033 0.000 1.009 2 V HN -0.022 8.134 8.190 -0.057 0.000 0.426 3 I N 7.904 128.435 120.570 -0.065 0.000 2.509 3 I HA 0.437 4.570 4.170 -0.063 0.000 0.293 3 I C -1.616 174.482 176.117 -0.032 0.000 1.020 3 I CA -2.368 58.894 61.300 -0.064 0.000 1.088 3 I CB 1.577 39.514 38.000 -0.105 0.000 1.267 3 I HN -0.060 8.116 8.210 -0.057 0.000 0.430 4 P HA 0.112 4.526 4.420 -0.009 0.000 0.200 4 P C -1.489 175.809 177.300 -0.003 0.000 1.186 4 P CA 0.385 63.478 63.100 -0.011 0.000 0.896 4 P CB 0.644 32.337 31.700 -0.010 0.000 0.729 5 S N -2.453 113.246 115.700 -0.001 0.000 2.888 5 S HA 0.172 4.927 4.470 0.014 -0.276 0.145 5 S C -2.489 172.116 174.600 0.007 0.000 0.705 5 S CA -1.280 56.924 58.200 0.008 0.000 0.891 5 S CB 0.799 64.004 63.200 0.009 0.000 1.592 5 S HN -0.187 8.120 8.310 -0.004 0.000 0.514 6 P HA 0.225 4.651 4.420 0.010 0.000 0.276 6 P C -1.575 175.733 177.300 0.013 0.000 1.235 6 P CA -0.099 63.009 63.100 0.012 0.000 0.772 6 P CB 0.701 32.410 31.700 0.015 0.000 0.871 7 c N 0.572 119.178 118.600 0.010 0.000 2.423 7 c HA 0.204 4.762 4.570 -0.019 0.000 0.378 7 c C -0.222 173.875 174.090 0.012 0.000 1.244 7 c CA -1.005 55.322 56.329 -0.004 0.000 1.978 7 c CB 1.653 44.159 42.510 -0.007 0.000 2.252 7 c HN 0.072 8.309 8.230 0.012 0.000 0.526 8 c N 0.309 118.906 118.600 -0.004 0.000 3.312 8 c HA 0.441 5.070 4.570 0.099 0.000 0.368 8 c C -1.755 172.384 174.090 0.082 0.000 2.465 8 c CA -1.191 55.176 56.329 0.065 0.000 1.359 8 c CB 2.319 44.856 42.510 0.044 0.000 2.896 8 c HN 0.331 8.532 8.230 -0.049 0.000 0.470 9 M N -2.657 117.080 119.600 0.227 0.000 2.414 9 M HA 0.362 4.895 4.480 0.088 0.000 0.393 9 M C -1.312 175.192 176.300 0.339 0.000 1.055 9 M CA 0.308 55.720 55.300 0.187 0.000 0.937 9 M CB 0.794 33.462 32.600 0.114 0.000 1.631 9 M HN 0.105 8.660 8.290 0.442 0.000 0.567 10 F N -4.111 115.804 119.950 -0.059 0.000 2.680 10 F HA 0.184 4.715 4.527 0.007 0.000 0.315 10 F C -3.255 172.557 175.800 0.018 0.000 1.099 10 F CA -2.114 55.883 58.000 -0.005 0.000 1.033 10 F CB 0.266 39.285 39.000 0.032 0.000 1.285 10 F HN -0.872 7.600 8.300 0.287 0.000 0.457 11 F N 2.829 122.667 119.950 -0.186 0.000 2.418 11 F HA -0.028 4.336 4.527 -0.272 0.000 0.341 11 F C 0.131 175.719 175.800 -0.354 0.000 1.120 11 F CA -1.437 56.411 58.000 -0.254 0.000 1.232 11 F CB 1.398 40.353 39.000 -0.074 0.000 1.175 11 F HN -0.250 8.159 8.300 0.183 0.000 0.569 12 V N 0.808 120.750 119.914 0.047 0.000 2.644 12 V HA -0.142 3.860 4.120 -0.197 0.000 0.305 12 V C -0.182 175.914 176.094 0.004 0.000 1.053 12 V CA 0.459 62.724 62.300 -0.058 0.000 1.186 12 V CB 0.249 32.087 31.823 0.025 0.000 0.895 12 V HN -0.193 8.185 8.190 0.314 0.000 0.490 13 S N 3.503 119.214 115.700 0.019 0.000 2.419 13 S HA -0.242 4.263 4.470 0.058 0.000 0.235 13 S C 0.006 174.586 174.600 -0.035 0.000 1.019 13 S CA 1.649 59.867 58.200 0.029 0.000 0.982 13 S CB 0.318 63.550 63.200 0.053 0.000 0.789 13 S HN 0.143 8.477 8.310 0.039 0.000 0.490 14 K N -1.652 118.686 120.400 -0.104 0.000 2.580 14 K HA 0.090 4.333 4.320 -0.128 0.000 0.288 14 K C -1.030 175.303 176.600 -0.444 0.000 1.041 14 K CA -1.142 55.033 56.287 -0.187 0.000 0.855 14 K CB 1.722 34.124 32.500 -0.163 0.000 1.543 14 K HN -0.747 7.400 8.250 -0.116 0.034 0.388 15 R N -1.614 118.476 120.500 -0.683 0.000 3.357 15 R HA 0.046 2.471 4.340 -3.192 0.000 0.218 15 R C -0.925 174.594 176.300 -1.302 0.000 1.015 15 R CA 0.649 55.692 56.100 -1.763 0.000 1.122 15 R CB 0.553 30.087 30.300 -1.278 0.000 0.804 15 R HN 0.181 8.185 8.270 -0.443 0.000 0.466 16 I N -5.961 113.883 120.570 -1.209 0.000 3.191 16 I HA 0.364 4.300 4.170 -0.389 0.000 0.313 16 I C -2.753 173.293 176.117 -0.119 0.000 1.193 16 I CA -3.796 57.200 61.300 -0.507 0.000 0.968 16 I CB 3.415 41.166 38.000 -0.416 0.000 1.262 16 I HN -0.175 7.192 8.210 -1.404 0.000 0.456 17 P HA 0.372 4.838 4.420 0.076 0.000 0.295 17 P C -0.046 177.326 177.300 0.119 0.000 1.354 17 P CA -0.843 62.297 63.100 0.066 0.000 0.814 17 P CB 0.421 32.130 31.700 0.015 0.000 0.935 18 E N 5.194 125.475 120.200 0.135 0.000 2.233 18 E HA -0.540 3.639 4.350 -0.286 0.000 0.199 18 E C -0.465 176.109 176.600 -0.043 0.000 1.004 18 E CA 3.056 59.396 56.400 -0.100 0.000 0.819 18 E CB -0.491 29.108 29.700 -0.170 0.000 0.738 18 E HN 0.000 8.489 8.360 0.215 0.000 0.478 19 N N -4.433 114.267 118.700 0.000 0.000 2.573 19 N HA -0.149 4.587 4.740 -0.007 0.000 0.187 19 N C 0.882 176.402 175.510 0.016 0.000 1.107 19 N CA 1.797 54.849 53.050 0.003 0.000 0.918 19 N CB -0.242 38.251 38.487 0.009 0.000 0.966 19 N HN 0.045 8.404 8.380 0.018 0.032 0.448 20 R N -3.391 117.129 120.500 0.034 0.000 2.257 20 R HA 0.143 4.505 4.340 0.037 0.000 0.195 20 R C -0.064 176.283 176.300 0.079 0.000 0.921 20 R CA 0.754 56.883 56.100 0.048 0.000 1.069 20 R CB 2.099 32.427 30.300 0.047 0.000 1.115 20 R HN 0.155 8.249 8.270 0.042 0.201 0.571 21 V N -0.541 119.442 119.914 0.115 0.000 2.843 21 V HA -0.228 4.195 4.120 0.225 -0.167 0.305 21 V C 0.397 176.562 176.094 0.118 0.000 1.065 21 V CA 2.675 65.092 62.300 0.196 0.000 1.116 21 V CB 0.590 32.626 31.823 0.355 0.000 0.968 21 V HN -0.577 7.675 8.190 0.103 0.000 0.487 22 V N -1.373 118.616 119.914 0.125 0.000 3.250 22 V HA 0.322 4.464 4.120 0.036 0.000 0.240 22 V C -0.447 175.668 176.094 0.036 0.000 1.275 22 V CA -0.793 61.540 62.300 0.056 0.000 1.206 22 V CB 1.696 33.541 31.823 0.036 0.000 0.976 22 V HN 0.394 8.684 8.190 0.167 0.000 0.467 23 S N -2.943 112.778 115.700 0.035 0.000 2.614 23 S HA 0.187 4.638 4.470 -0.033 0.000 0.280 23 S C -2.637 171.818 174.600 -0.242 0.000 1.111 23 S CA 0.160 58.304 58.200 -0.092 0.000 0.847 23 S CB 1.567 64.676 63.200 -0.152 0.000 1.079 23 S HN -0.802 7.558 8.310 0.083 0.000 0.452 24 Y N 0.781 120.762 120.300 -0.531 0.000 2.568 24 Y HA 0.937 5.152 4.550 -0.823 -0.159 0.327 24 Y C -1.055 174.611 175.900 -0.390 0.000 1.163 24 Y CA -2.157 55.419 58.100 -0.874 0.000 1.219 24 Y CB 2.116 39.433 38.460 -1.905 0.000 1.308 24 Y HN -0.073 7.855 8.280 -0.587 0.000 0.503 25 Q N -0.412 119.301 119.800 -0.145 0.000 2.337 25 Q HA 0.326 4.535 4.340 -0.219 0.000 0.264 25 Q C -1.366 174.691 176.000 0.094 0.000 1.007 25 Q CA -1.258 54.494 55.803 -0.086 0.000 0.727 25 Q CB 2.847 31.548 28.738 -0.062 0.000 1.256 25 Q HN 0.815 8.919 8.270 -0.058 0.131 0.467 26 L N 5.389 126.702 121.223 0.150 0.000 2.416 26 L HA -0.042 4.404 4.340 0.177 0.000 0.272 26 L C -0.827 176.087 176.870 0.075 0.000 1.161 26 L CA 0.504 55.436 54.840 0.155 0.000 0.845 26 L CB 0.907 43.072 42.059 0.177 0.000 1.119 26 L HN 0.479 8.770 8.230 0.102 0.000 0.464 27 S N 2.486 118.224 115.700 0.064 0.000 2.521 27 S HA 0.339 4.825 4.470 0.027 0.000 0.295 27 S C -1.919 172.698 174.600 0.028 0.000 1.098 27 S CA -1.248 56.973 58.200 0.034 0.000 0.999 27 S CB 1.953 65.167 63.200 0.023 0.000 1.034 27 S HN -0.166 8.190 8.310 0.078 0.000 0.483 28 S N 5.680 121.392 115.700 0.020 0.000 2.733 28 S HA 0.352 4.834 4.470 0.020 0.000 0.294 28 S C -0.930 173.676 174.600 0.011 0.000 1.149 28 S CA -0.249 57.962 58.200 0.018 0.000 1.034 28 S CB 1.442 64.654 63.200 0.019 0.000 1.015 28 S HN 0.087 8.407 8.310 0.017 0.000 0.486 29 R N 3.722 124.228 120.500 0.009 0.000 3.112 29 R HA -0.011 4.333 4.340 0.007 0.000 0.271 29 R C -0.883 175.421 176.300 0.006 0.000 1.008 29 R CA 0.709 56.812 56.100 0.006 0.000 0.903 29 R CB 2.742 33.044 30.300 0.004 0.000 1.267 29 R HN 0.368 8.645 8.270 0.010 0.000 0.514 30 S N -0.156 115.548 115.700 0.006 0.000 2.679 30 S HA 0.118 4.594 4.470 0.009 0.000 0.233 30 S C 0.024 174.628 174.600 0.005 0.000 0.951 30 S CA 0.810 59.014 58.200 0.007 0.000 0.973 30 S CB -0.306 62.899 63.200 0.008 0.000 0.778 30 S HN 0.547 8.861 8.310 0.006 0.000 0.477 31 T N -3.366 111.189 114.554 0.002 0.000 2.958 31 T HA 0.119 4.471 4.350 0.003 0.000 0.256 31 T C 0.250 174.948 174.700 -0.003 0.000 0.983 31 T CA -0.666 61.435 62.100 0.001 0.000 0.924 31 T CB 0.919 69.788 68.868 0.002 0.000 1.136 31 T HN -0.111 8.030 8.240 0.001 0.101 0.506 32 c N 2.264 120.859 118.600 -0.009 0.000 2.555 32 c HA 0.159 4.720 4.570 -0.017 0.000 0.364 32 c C 0.467 174.534 174.090 -0.037 0.000 2.249 32 c CA -0.519 55.797 56.329 -0.022 0.000 1.843 32 c CB 1.422 43.914 42.510 -0.029 0.000 1.954 32 c HN -0.562 7.664 8.230 -0.007 0.000 0.458 33 L N 2.533 123.707 121.223 -0.081 0.000 2.436 33 L HA -0.158 4.146 4.340 -0.062 0.000 0.244 33 L C -0.950 175.857 176.870 -0.105 0.000 1.396 33 L CA 0.503 55.271 54.840 -0.120 0.000 1.217 33 L CB -2.148 39.756 42.059 -0.258 0.000 1.420 33 L HN 0.342 8.516 8.230 -0.094 0.000 0.434 34 K N -0.980 119.406 120.400 -0.023 0.000 1.595 34 K HA -0.347 3.990 4.320 0.028 0.000 0.597 34 K C -1.616 174.997 176.600 0.022 0.000 1.876 34 K CA 1.211 57.514 56.287 0.026 0.000 0.933 34 K CB -0.051 32.505 32.500 0.093 0.000 1.604 34 K HN 0.009 8.191 8.250 -0.015 0.059 0.626 35 A N 0.332 123.191 122.820 0.066 0.000 2.258 35 A HA 0.304 4.647 4.320 0.037 0.000 0.316 35 A C -1.050 176.611 177.584 0.128 0.000 1.279 35 A CA -0.471 51.604 52.037 0.064 0.000 0.876 35 A CB 0.973 20.002 19.000 0.048 0.000 1.170 35 A HN 0.003 8.206 8.150 0.088 0.000 0.520 36 G N 0.406 109.276 108.800 0.118 0.000 2.663 36 G HA2 0.654 4.731 3.960 0.194 0.000 0.299 36 G HA3 0.654 4.865 3.960 0.418 0.000 0.299 36 G C -2.606 172.382 174.900 0.146 0.000 1.372 36 G CA -0.432 44.801 45.100 0.221 0.000 0.781 36 G HN -0.280 8.044 8.290 0.057 0.000 0.491 37 V N -2.021 118.012 119.914 0.198 0.000 3.193 37 V HA 0.339 4.564 4.120 0.176 0.000 0.320 37 V C -1.183 175.106 176.094 0.324 0.000 1.112 37 V CA -2.258 60.184 62.300 0.236 0.000 1.026 37 V CB 3.146 35.142 31.823 0.288 0.000 1.128 37 V HN 0.457 8.787 8.190 0.234 0.000 0.452 38 I N 0.709 121.464 120.570 0.308 0.000 2.447 38 I HA 0.156 4.644 4.170 0.345 -0.111 0.287 38 I C -1.371 174.935 176.117 0.315 0.000 1.023 38 I CA -0.498 60.985 61.300 0.304 0.000 1.083 38 I CB 2.348 40.430 38.000 0.136 0.000 1.245 38 I HN -0.146 8.115 8.210 0.238 0.092 0.434 39 F N 8.372 128.485 119.950 0.271 0.000 2.443 39 F HA 0.483 5.341 4.527 0.339 -0.128 0.335 39 F C -0.766 175.165 175.800 0.219 0.000 1.104 39 F CA -1.499 56.694 58.000 0.322 0.000 1.013 39 F CB 3.621 42.920 39.000 0.498 0.000 1.136 39 F HN 1.237 9.873 8.300 0.725 0.100 0.470 40 T N 6.522 121.227 114.554 0.253 0.000 2.895 40 T HA 0.577 5.196 4.350 0.178 -0.163 0.283 40 T C -0.345 174.463 174.700 0.180 0.000 1.014 40 T CA -0.484 61.721 62.100 0.175 0.000 1.037 40 T CB 1.916 70.835 68.868 0.085 0.000 1.006 40 T HN 0.450 8.790 8.240 0.168 0.000 0.468 41 T N 5.101 119.741 114.554 0.143 0.000 2.849 41 T HA 0.319 4.874 4.350 0.139 -0.121 0.276 41 T C -0.009 174.738 174.700 0.079 0.000 0.971 41 T CA -1.612 60.558 62.100 0.117 0.000 0.949 41 T CB 1.061 69.987 68.868 0.098 0.000 1.093 41 T HN 0.216 8.412 8.240 0.131 0.123 0.545 42 K N 1.102 121.539 120.400 0.061 0.000 2.167 42 K HA -0.225 4.117 4.320 0.038 0.000 0.203 42 K C 1.377 177.998 176.600 0.036 0.000 1.052 42 K CA 1.978 58.290 56.287 0.041 0.000 0.956 42 K CB 0.002 32.522 32.500 0.033 0.000 0.735 42 K HN 0.231 8.519 8.250 0.063 0.000 0.451 43 K N -3.930 116.493 120.400 0.039 0.000 2.280 43 K HA -0.138 4.198 4.320 0.026 0.000 0.202 43 K C 0.223 176.844 176.600 0.035 0.000 1.047 43 K CA 0.597 56.904 56.287 0.033 0.000 0.942 43 K CB 0.127 32.648 32.500 0.034 0.000 0.739 43 K HN -0.067 8.209 8.250 0.044 0.000 0.457 44 G N -3.846 104.980 108.800 0.043 0.000 2.145 44 G HA2 -0.294 3.690 3.960 0.039 0.000 0.145 44 G HA3 -0.294 3.687 3.960 0.034 0.000 0.145 44 G C -1.225 173.709 174.900 0.056 0.000 1.017 44 G CA -0.493 44.632 45.100 0.042 0.000 0.682 44 G HN -0.741 7.427 8.290 0.050 0.152 0.504 45 Q N -1.118 118.725 119.800 0.072 0.000 2.199 45 Q HA 0.150 4.542 4.340 0.087 0.000 0.232 45 Q C -1.413 174.656 176.000 0.116 0.000 0.969 45 Q CA -1.140 54.719 55.803 0.093 0.000 0.925 45 Q CB 2.023 30.820 28.738 0.098 0.000 1.198 45 Q HN -0.333 7.980 8.270 0.071 0.000 0.494 46 Q N 1.173 121.058 119.800 0.142 0.000 2.650 46 Q HA 0.230 4.823 4.340 0.167 -0.153 0.239 46 Q C -1.587 174.528 176.000 0.192 0.000 0.893 46 Q CA -0.607 55.292 55.803 0.159 0.000 0.755 46 Q CB 1.778 30.590 28.738 0.124 0.000 1.349 46 Q HN 0.268 8.630 8.270 0.153 0.000 0.461 47 S N 3.447 119.268 115.700 0.202 0.000 2.525 47 S HA 0.327 4.836 4.470 0.065 0.000 0.290 47 S C -1.138 173.555 174.600 0.156 0.000 1.152 47 S CA -1.146 57.126 58.200 0.120 0.000 1.072 47 S CB 2.528 65.786 63.200 0.097 0.000 1.027 47 S HN 0.715 9.166 8.310 0.235 0.000 0.500 48 c N 3.506 122.093 118.600 -0.022 0.000 2.627 48 c HA 0.159 4.930 4.570 0.164 -0.102 0.404 48 c C 0.758 175.077 174.090 0.382 0.000 1.340 48 c CA 1.294 57.675 56.329 0.087 0.000 1.758 48 c CB -1.044 41.309 42.510 -0.263 0.000 2.501 48 c HN 0.863 8.910 8.230 -0.305 0.000 0.588 49 G N 5.722 114.828 108.800 0.511 0.000 2.377 49 G HA2 0.076 4.471 3.960 0.725 0.000 0.299 49 G HA3 0.076 3.976 3.960 -0.099 0.000 0.299 49 G C -2.748 172.270 174.900 0.197 0.000 1.150 49 G CA -0.875 44.435 45.100 0.350 0.000 0.847 49 G HN 0.694 9.182 8.290 0.536 0.124 0.501 50 D N 1.940 122.267 120.400 -0.122 0.000 2.249 50 D HA 0.290 4.819 4.640 -0.185 0.000 0.246 50 D C 0.323 176.342 176.300 -0.469 0.000 1.114 50 D CA -3.292 50.461 54.000 -0.413 0.000 0.854 50 D CB 2.086 42.411 40.800 -0.791 0.000 1.132 50 D HN 0.094 8.451 8.370 -0.022 0.000 0.461 51 P HA -0.079 4.119 4.420 -0.370 0.000 0.219 51 P C 0.207 177.333 177.300 -0.290 0.000 1.150 51 P CA 1.250 64.180 63.100 -0.284 0.000 0.814 51 P CB 0.566 32.184 31.700 -0.137 0.000 0.787 52 K N -4.196 116.048 120.400 -0.261 0.000 2.280 52 K HA -0.211 4.008 4.320 -0.168 0.000 0.202 52 K C 0.631 177.087 176.600 -0.241 0.000 1.047 52 K CA 1.050 57.208 56.287 -0.215 0.000 0.942 52 K CB -0.166 32.216 32.500 -0.197 0.000 0.739 52 K HN -0.321 8.041 8.250 -0.264 -0.271 0.457 53 Q N -1.005 118.591 119.800 -0.339 0.000 2.382 53 Q HA 0.011 4.245 4.340 -0.175 0.000 0.229 53 Q C 0.071 175.843 176.000 -0.381 0.000 1.006 53 Q CA -0.073 55.541 55.803 -0.315 0.000 0.916 53 Q CB 0.759 29.276 28.738 -0.368 0.000 1.235 53 Q HN -0.608 7.255 8.270 -0.416 0.157 0.512 54 E N 0.655 120.719 120.200 -0.226 0.000 2.447 54 E HA -0.037 4.189 4.350 -0.207 0.000 0.195 54 E C 1.541 178.009 176.600 -0.221 0.000 1.028 54 E CA 2.200 58.486 56.400 -0.189 0.000 0.876 54 E CB 0.278 29.936 29.700 -0.070 0.000 0.885 54 E HN 0.566 8.865 8.360 -0.101 0.000 0.500 55 W N -2.691 118.391 121.300 -0.364 0.000 2.494 55 W HA -0.079 4.301 4.660 -0.467 0.000 0.286 55 W C 0.573 176.555 176.519 -0.895 0.000 1.218 55 W CA 2.086 59.033 57.345 -0.663 0.000 1.313 55 W CB -0.767 28.230 29.460 -0.771 0.000 1.105 55 W HN -0.242 7.754 8.180 -0.244 0.038 0.561 56 V N 1.830 120.635 119.914 -1.850 0.000 2.358 56 V HA -0.559 2.447 4.120 -1.856 0.000 0.246 56 V C 2.270 178.037 176.094 -0.546 0.000 1.047 56 V CA 4.755 66.121 62.300 -1.556 0.000 1.035 56 V CB -0.914 29.953 31.823 -1.594 0.000 0.658 56 V HN -0.143 6.638 8.190 -2.348 0.000 0.452 57 Q N -0.833 118.687 119.800 -0.468 0.000 2.016 57 Q HA -0.330 3.893 4.340 -0.196 0.000 0.200 57 Q C 2.060 178.021 176.000 -0.065 0.000 0.978 57 Q CA 3.706 59.379 55.803 -0.217 0.000 0.833 57 Q CB -0.246 28.369 28.738 -0.205 0.000 0.895 57 Q HN -0.395 7.506 8.270 -0.615 0.000 0.427 58 R N -0.712 119.771 120.500 -0.029 0.000 2.117 58 R HA -0.393 4.000 4.340 0.089 0.000 0.243 58 R C 2.502 178.992 176.300 0.316 0.000 1.143 58 R CA 3.450 59.630 56.100 0.133 0.000 0.968 58 R CB -0.111 30.290 30.300 0.167 0.000 0.863 58 R HN 0.299 8.362 8.270 -0.124 0.132 0.444 59 Y N -1.201 119.134 120.300 0.060 0.000 2.130 59 Y HA -0.160 4.508 4.550 0.198 0.000 0.287 59 Y C 2.407 178.401 175.900 0.156 0.000 1.124 59 Y CA 0.962 59.176 58.100 0.190 0.000 1.118 59 Y CB -0.393 38.291 38.460 0.372 0.000 0.994 59 Y HN 0.058 8.307 8.280 0.292 0.207 0.497 60 M N -0.978 118.754 119.600 0.221 0.000 2.255 60 M HA -0.583 3.893 4.480 -0.006 0.000 0.259 60 M C 2.253 178.609 176.300 0.094 0.000 1.071 60 M CA 4.151 59.449 55.300 -0.005 0.000 1.074 60 M CB -0.141 32.308 32.600 -0.252 0.000 1.384 60 M HN 0.490 8.782 8.290 0.195 0.116 0.415 61 K N -1.277 119.179 120.400 0.093 0.000 1.991 61 K HA -0.368 3.986 4.320 0.057 0.000 0.207 61 K C 2.149 178.802 176.600 0.089 0.000 1.045 61 K CA 3.704 60.037 56.287 0.076 0.000 0.937 61 K CB -0.264 32.275 32.500 0.065 0.000 0.720 61 K HN -0.107 8.068 8.250 0.107 0.140 0.438 62 N N -0.847 117.914 118.700 0.101 0.000 2.381 62 N HA -0.225 4.549 4.740 0.057 0.000 0.182 62 N C 2.307 177.868 175.510 0.086 0.000 1.025 62 N CA 2.724 55.818 53.050 0.074 0.000 0.888 62 N CB 0.118 38.636 38.487 0.051 0.000 0.965 62 N HN -0.729 7.726 8.380 0.124 0.000 0.438 63 L N -2.916 118.393 121.223 0.143 0.000 2.179 63 L HA -0.210 4.198 4.340 0.113 0.000 0.208 63 L C 1.636 178.592 176.870 0.143 0.000 1.096 63 L CA 2.866 57.809 54.840 0.172 0.000 0.779 63 L CB 0.117 42.395 42.059 0.366 0.000 0.922 63 L HN 0.219 8.435 8.230 0.174 0.119 0.443 64 D N -1.121 119.364 120.400 0.142 0.000 2.289 64 D HA -0.121 4.582 4.640 0.104 0.000 0.207 64 D C 1.473 177.810 176.300 0.061 0.000 0.966 64 D CA 2.563 56.625 54.000 0.103 0.000 0.868 64 D CB 0.309 41.169 40.800 0.099 0.000 0.943 64 D HN -0.344 8.010 8.370 0.146 0.104 0.514 65 A N -0.494 122.360 122.820 0.056 0.000 2.119 65 A HA -0.160 4.180 4.320 0.032 0.000 0.217 65 A C 1.071 178.672 177.584 0.028 0.000 1.153 65 A CA 2.306 54.365 52.037 0.037 0.000 0.692 65 A CB -0.523 18.499 19.000 0.035 0.000 0.799 65 A HN -0.349 7.714 8.150 0.067 0.127 0.458 66 K N -1.928 118.489 120.400 0.029 0.000 2.281 66 K HA -0.390 3.938 4.320 0.013 0.000 0.203 66 K C 1.241 177.847 176.600 0.010 0.000 1.046 66 K CA 2.387 58.683 56.287 0.016 0.000 0.938 66 K CB -0.365 32.142 32.500 0.011 0.000 0.737 66 K HN -0.514 7.713 8.250 0.041 0.048 0.458 67 Q N -1.890 117.919 119.800 0.014 0.000 2.077 67 Q HA -0.243 4.100 4.340 0.005 0.000 0.206 67 Q C 1.793 177.798 176.000 0.007 0.000 0.989 67 Q CA 2.711 58.520 55.803 0.009 0.000 0.853 67 Q CB 0.187 28.933 28.738 0.014 0.000 0.907 67 Q HN -0.648 7.586 8.270 0.021 0.048 0.418 68 K N -5.955 114.451 120.400 0.010 0.000 2.393 68 K HA 0.039 4.363 4.320 0.006 0.000 0.193 68 K C 0.432 177.036 176.600 0.007 0.000 1.026 68 K CA 0.234 56.526 56.287 0.008 0.000 1.064 68 K CB 0.524 33.030 32.500 0.009 0.000 0.833 68 K HN -0.527 7.731 8.250 0.013 0.000 0.521 69 K N 0.381 120.785 120.400 0.007 0.000 2.182 69 K HA 0.047 4.370 4.320 0.005 0.000 0.262 69 K C -1.164 175.438 176.600 0.003 0.000 0.957 69 K CA -0.792 55.499 56.287 0.006 0.000 0.842 69 K CB 1.583 34.088 32.500 0.008 0.000 1.099 69 K HN -0.720 7.352 8.250 0.009 0.183 0.438 70 A N 4.181 127.002 122.820 0.001 0.000 2.978 70 A HA 0.273 4.592 4.320 -0.002 0.000 0.341 70 A C -1.057 176.526 177.584 -0.001 0.000 1.105 70 A CA -0.277 51.760 52.037 -0.001 0.000 0.819 70 A CB 0.147 19.146 19.000 -0.001 0.000 1.080 70 A HN 0.218 8.369 8.150 0.002 0.000 0.476 71 S N 3.493 119.192 115.700 -0.001 0.000 2.667 71 S HA 0.441 4.910 4.470 -0.001 0.000 0.304 71 S C -0.382 174.216 174.600 -0.003 0.000 1.135 71 S CA -2.864 55.335 58.200 -0.002 0.000 1.125 71 S CB 1.058 64.258 63.200 -0.000 0.000 0.996 71 S HN 0.023 8.332 8.310 -0.001 0.000 0.474 72 P HA 0.053 4.469 4.420 -0.006 0.000 0.220 72 P C -0.709 176.589 177.300 -0.004 0.000 1.152 72 P CA 0.494 63.591 63.100 -0.005 0.000 0.812 72 P CB 0.514 32.211 31.700 -0.005 0.000 0.792 73 R N 0.000 120.498 120.500 -0.003 0.000 2.786 73 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 73 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 73 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 73 R HN 0.000 8.249 8.270 -0.002 0.020 0.535