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 2jon_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPTPTPKAA GSWcVPKPGV SDDQLTGNIN YAcSQGIDcG PIQPGGAcFE DATA SEQUENCE PNTVKAHAAY VMNLYYQHAG RNSWNcDFSQ TATLTNTNPS YGAcNFPSGS DATA SEQUENCE N 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.528 116.083 114.554 0.003 0.000 3.032 2 T HA 0.266 4.617 4.350 0.003 0.000 0.312 2 T C -3.041 171.661 174.700 0.003 0.000 1.078 2 T CA -1.573 60.529 62.100 0.003 0.000 1.028 2 T CB 1.570 70.440 68.868 0.003 0.000 1.091 2 T HN -0.243 7.998 8.240 0.003 0.000 0.457 3 P HA 0.041 4.464 4.420 0.004 0.000 0.270 3 P C -1.033 176.269 177.300 0.004 0.000 1.242 3 P CA -0.187 62.915 63.100 0.004 0.000 0.768 3 P CB 0.479 32.182 31.700 0.005 0.000 0.820 4 T N 4.237 118.793 114.554 0.004 0.000 2.855 4 T HA 0.260 4.612 4.350 0.003 0.000 0.281 4 T C -1.493 173.209 174.700 0.004 0.000 1.007 4 T CA -2.648 59.454 62.100 0.003 0.000 1.009 4 T CB 0.985 69.854 68.868 0.003 0.000 0.983 4 T HN 0.082 8.324 8.240 0.004 0.000 0.455 5 P HA 0.305 4.728 4.420 0.005 0.000 0.273 5 P C -1.745 175.557 177.300 0.004 0.000 1.250 5 P CA -0.328 62.775 63.100 0.004 0.000 0.793 5 P CB 0.936 32.639 31.700 0.005 0.000 1.011 6 T N -0.108 114.448 114.554 0.004 0.000 2.863 6 T HA 0.361 4.712 4.350 0.001 0.000 0.285 6 T C -1.227 173.475 174.700 0.004 0.000 1.009 6 T CA -3.113 58.989 62.100 0.002 0.000 0.989 6 T CB 0.897 69.766 68.868 0.001 0.000 1.004 6 T HN -0.050 8.193 8.240 0.005 0.000 0.455 7 P HA 0.165 4.590 4.420 0.007 0.000 0.306 7 P C -1.417 175.888 177.300 0.008 0.000 1.301 7 P CA -0.509 62.594 63.100 0.005 0.000 0.744 7 P CB 0.525 32.227 31.700 0.002 0.000 1.400 8 K N -1.341 119.068 120.400 0.014 0.000 2.206 8 K HA 0.141 4.476 4.320 0.025 0.000 0.264 8 K C -0.833 175.778 176.600 0.018 0.000 0.967 8 K CA -1.253 55.050 56.287 0.026 0.000 0.844 8 K CB -0.222 32.305 32.500 0.045 0.000 1.099 8 K HN -0.032 8.227 8.250 0.014 0.000 0.441 9 A N 4.091 126.912 122.820 0.002 0.000 2.332 9 A HA 0.042 4.328 4.320 -0.057 0.000 0.258 9 A C -1.109 176.455 177.584 -0.033 0.000 1.087 9 A CA 0.018 52.023 52.037 -0.052 0.000 0.802 9 A CB 0.352 19.281 19.000 -0.118 0.000 1.042 9 A HN 0.406 8.561 8.150 0.009 0.000 0.489 10 A N 0.575 123.318 122.820 -0.127 0.000 2.605 10 A HA 0.295 4.582 4.320 -0.055 0.000 0.294 10 A C -1.258 176.148 177.584 -0.295 0.000 1.062 10 A CA 0.405 52.383 52.037 -0.098 0.000 0.682 10 A CB 1.051 20.117 19.000 0.110 0.000 1.278 10 A HN 0.055 8.107 8.150 -0.163 0.000 0.410 11 G N 1.358 109.919 108.800 -0.398 0.000 4.020 11 G HA2 -0.213 3.709 3.960 -0.065 0.000 0.195 11 G HA3 -0.213 3.557 3.960 -0.318 0.000 0.195 11 G C -1.217 173.466 174.900 -0.363 0.000 1.819 11 G CA 0.572 45.495 45.100 -0.296 0.000 1.109 11 G HN 0.413 8.548 8.290 -0.259 0.000 0.385 12 S N 0.297 115.436 115.700 -0.936 0.000 2.570 12 S HA 0.395 5.005 4.470 0.233 0.000 0.270 12 S C -2.067 172.064 174.600 -0.781 0.000 1.149 12 S CA -0.931 57.000 58.200 -0.448 0.000 0.837 12 S CB 2.275 65.359 63.200 -0.195 0.000 1.124 12 S HN -0.330 7.256 8.310 -1.207 0.000 0.465 13 W N -0.322 120.875 121.300 -0.171 0.000 2.830 13 W HA 0.249 4.761 4.660 -0.246 0.000 0.335 13 W C -1.711 174.709 176.519 -0.164 0.000 1.043 13 W CA -1.008 56.228 57.345 -0.181 0.000 1.239 13 W CB 3.003 32.396 29.460 -0.111 0.000 1.378 13 W HN -0.229 8.228 8.180 0.461 0.000 0.456 14 c N 7.473 126.031 118.600 -0.070 0.000 2.227 14 c HA 0.364 5.141 4.570 0.012 -0.199 0.333 14 c C -0.696 173.395 174.090 0.001 0.000 1.145 14 c CA -0.682 55.624 56.329 -0.038 0.000 1.643 14 c CB -2.386 40.096 42.510 -0.048 0.000 2.185 14 c HN 0.786 8.861 8.230 -0.258 0.000 0.497 15 V N 3.655 123.601 119.914 0.054 0.000 3.120 15 V HA 0.587 4.728 4.120 0.035 0.000 0.303 15 V C -2.817 173.329 176.094 0.086 0.000 1.238 15 V CA -3.564 58.791 62.300 0.091 0.000 1.008 15 V CB 3.231 35.200 31.823 0.243 0.000 1.064 15 V HN 0.450 8.674 8.190 0.056 0.000 0.434 16 P HA -0.024 4.651 4.420 0.075 -0.210 0.271 16 P C -0.788 176.566 177.300 0.090 0.000 1.226 16 P CA -0.932 62.223 63.100 0.092 0.000 0.765 16 P CB 0.091 31.859 31.700 0.113 0.000 0.835 17 K N 3.244 123.678 120.400 0.057 0.000 2.437 17 K HA -0.056 4.283 4.320 0.032 0.000 0.277 17 K C -0.649 175.978 176.600 0.046 0.000 1.073 17 K CA -0.729 55.581 56.287 0.038 0.000 1.105 17 K CB -0.614 31.895 32.500 0.015 0.000 0.881 17 K HN -0.278 8.001 8.250 0.048 0.000 0.475 18 P HA -0.009 4.437 4.420 0.044 0.000 0.259 18 P C -0.934 176.375 177.300 0.015 0.000 1.635 18 P CA 0.292 63.420 63.100 0.048 0.000 1.199 18 P CB -1.360 30.388 31.700 0.080 0.000 1.850 19 G N 1.527 110.333 108.800 0.009 0.000 3.897 19 G HA2 -0.044 3.911 3.960 -0.007 0.000 0.207 19 G HA3 -0.044 3.913 3.960 -0.005 0.000 0.207 19 G C -0.567 174.334 174.900 0.001 0.000 0.872 19 G CA 0.245 45.344 45.100 -0.002 0.000 0.872 19 G HN -0.031 8.246 8.290 0.016 0.023 0.442 20 V N 0.794 120.713 119.914 0.008 0.000 3.484 20 V HA -0.219 3.905 4.120 0.006 0.000 0.304 20 V C -0.463 175.635 176.094 0.008 0.000 1.116 20 V CA 0.462 62.767 62.300 0.010 0.000 1.187 20 V CB 0.473 32.307 31.823 0.018 0.000 1.062 20 V HN -0.688 7.510 8.190 0.014 0.000 0.489 21 S N 2.685 118.390 115.700 0.008 0.000 2.571 21 S HA -0.149 4.323 4.470 0.002 0.000 0.297 21 S C 0.929 175.534 174.600 0.009 0.000 1.234 21 S CA 0.858 59.061 58.200 0.006 0.000 1.120 21 S CB -0.268 62.936 63.200 0.006 0.000 0.923 21 S HN -0.062 8.253 8.310 0.008 0.000 0.504 22 D N 7.015 127.417 120.400 0.004 0.000 2.204 22 D HA -0.453 4.190 4.640 0.005 0.000 0.189 22 D C 1.744 178.050 176.300 0.010 0.000 1.006 22 D CA 4.638 58.640 54.000 0.004 0.000 0.855 22 D CB -0.095 40.702 40.800 -0.005 0.000 0.946 22 D HN 0.504 8.873 8.370 -0.000 0.000 0.448 23 D N -2.171 118.235 120.400 0.009 0.000 2.172 23 D HA -0.349 4.299 4.640 0.013 0.000 0.196 23 D C 2.518 178.828 176.300 0.018 0.000 0.999 23 D CA 3.255 57.263 54.000 0.012 0.000 0.856 23 D CB -0.239 40.567 40.800 0.010 0.000 0.934 23 D HN 0.157 8.531 8.370 0.006 0.000 0.453 24 Q N -0.513 119.298 119.800 0.018 0.000 2.050 24 Q HA -0.254 4.097 4.340 0.019 0.000 0.202 24 Q C 2.915 178.935 176.000 0.033 0.000 0.980 24 Q CA 2.692 58.508 55.803 0.022 0.000 0.840 24 Q CB -0.170 28.579 28.738 0.019 0.000 0.898 24 Q HN 0.029 8.171 8.270 0.014 0.136 0.424 25 L N -1.556 119.691 121.223 0.039 0.000 2.156 25 L HA -0.056 4.328 4.340 0.074 0.000 0.208 25 L C 2.635 179.542 176.870 0.063 0.000 1.095 25 L CA 1.643 56.519 54.840 0.060 0.000 0.770 25 L CB -1.666 40.426 42.059 0.057 0.000 0.914 25 L HN -0.196 7.980 8.230 0.030 0.073 0.439 26 T N 1.537 116.117 114.554 0.042 0.000 2.803 26 T HA -0.415 3.961 4.350 0.043 0.000 0.269 26 T C 1.716 176.442 174.700 0.044 0.000 1.052 26 T CA 5.089 67.213 62.100 0.040 0.000 1.136 26 T CB -0.629 68.255 68.868 0.027 0.000 0.864 26 T HN 0.647 8.799 8.240 0.032 0.107 0.467 27 G N -0.321 108.505 108.800 0.042 0.000 2.479 27 G HA2 -0.297 3.686 3.960 0.039 0.000 0.220 27 G HA3 -0.297 3.683 3.960 0.033 0.000 0.220 27 G C 0.701 175.632 174.900 0.053 0.000 1.115 27 G CA 1.622 46.747 45.100 0.041 0.000 0.757 27 G HN -0.467 7.819 8.290 0.039 0.028 0.560 28 N N 2.453 121.191 118.700 0.063 0.000 2.022 28 N HA -0.276 4.504 4.740 0.066 0.000 0.194 28 N C 2.220 177.670 175.510 -0.099 0.000 1.057 28 N CA 2.571 55.647 53.050 0.045 0.000 0.849 28 N CB -0.603 38.006 38.487 0.204 0.000 1.044 28 N HN -0.227 8.032 8.380 0.075 0.166 0.424 29 I N 0.322 120.868 120.570 -0.040 0.000 2.181 29 I HA -0.571 3.523 4.170 -0.126 0.000 0.247 29 I C 1.810 177.884 176.117 -0.071 0.000 1.081 29 I CA 4.330 65.599 61.300 -0.051 0.000 1.340 29 I CB -0.472 37.576 38.000 0.080 0.000 1.036 29 I HN -0.283 7.953 8.210 0.043 0.000 0.417 30 N N -1.339 117.353 118.700 -0.013 0.000 2.069 30 N HA -0.421 4.313 4.740 -0.010 0.000 0.191 30 N C 0.319 175.822 175.510 -0.011 0.000 1.031 30 N CA 3.085 56.135 53.050 -0.001 0.000 0.852 30 N CB -0.060 38.445 38.487 0.030 0.000 1.018 30 N HN -0.562 7.818 8.380 0.012 0.007 0.423 31 Y N -1.781 118.443 120.300 -0.127 0.000 2.130 31 Y HA -0.247 4.260 4.550 -0.073 0.000 0.287 31 Y C 1.666 177.453 175.900 -0.189 0.000 1.124 31 Y CA 2.482 60.505 58.100 -0.129 0.000 1.118 31 Y CB 0.620 39.009 38.460 -0.118 0.000 0.994 31 Y HN -0.600 7.659 8.280 0.103 0.082 0.497 32 A N 0.674 123.066 122.820 -0.714 0.000 1.917 32 A HA -0.461 3.184 4.320 -1.125 0.000 0.219 32 A C 1.375 178.693 177.584 -0.444 0.000 1.182 32 A CA 3.010 54.508 52.037 -0.899 0.000 0.633 32 A CB -1.474 16.677 19.000 -1.416 0.000 0.819 32 A HN 0.678 8.524 8.150 -0.343 0.099 0.448 33 c N -4.234 114.191 118.600 -0.293 0.000 2.399 33 c HA -0.202 4.375 4.570 -0.119 -0.078 0.296 33 c C 1.714 175.720 174.090 -0.141 0.000 1.415 33 c CA 1.703 57.938 56.329 -0.156 0.000 1.798 33 c CB -2.119 40.330 42.510 -0.102 0.000 1.802 33 c HN 0.164 8.094 8.230 -0.292 0.125 0.549 34 S N -0.526 115.050 115.700 -0.207 0.000 2.634 34 S HA 0.151 4.563 4.470 -0.096 0.000 0.221 34 S C 0.444 174.959 174.600 -0.142 0.000 0.952 34 S CA 1.395 59.504 58.200 -0.153 0.000 0.930 34 S CB -0.177 62.936 63.200 -0.144 0.000 0.780 34 S HN 0.044 7.946 8.310 -0.316 0.219 0.498 35 Q N -0.027 119.696 119.800 -0.128 0.000 2.287 35 Q HA 0.077 4.395 4.340 -0.036 0.000 0.201 35 Q C 0.870 176.867 176.000 -0.005 0.000 0.946 35 Q CA -0.034 55.750 55.803 -0.031 0.000 0.868 35 Q CB 1.352 30.159 28.738 0.115 0.000 0.967 35 Q HN 0.225 8.218 8.270 -0.147 0.189 0.516 36 G N -1.467 107.326 108.800 -0.011 0.000 3.736 36 G HA2 -0.222 3.725 3.960 -0.021 0.000 0.196 36 G HA3 -0.222 3.734 3.960 -0.007 0.000 0.196 36 G C -1.038 173.849 174.900 -0.022 0.000 1.811 36 G CA 0.121 45.212 45.100 -0.015 0.000 1.175 36 G HN -0.302 7.977 8.290 -0.019 0.000 0.429 37 I N -1.156 119.394 120.570 -0.034 0.000 3.646 37 I HA -0.010 4.135 4.170 -0.043 0.000 0.301 37 I C -1.243 174.906 176.117 0.053 0.000 1.276 37 I CA 0.509 61.783 61.300 -0.043 0.000 1.254 37 I CB -0.275 37.605 38.000 -0.201 0.000 1.020 37 I HN 0.009 8.194 8.210 -0.043 0.000 0.473 38 D N -0.560 119.881 120.400 0.069 0.000 2.154 38 D HA -0.151 4.597 4.640 0.179 0.000 0.211 38 D C -0.444 175.858 176.300 0.003 0.000 0.977 38 D CA 2.766 56.816 54.000 0.082 0.000 0.869 38 D CB 0.698 41.500 40.800 0.003 0.000 1.022 38 D HN -0.073 8.222 8.370 0.039 0.098 0.461 39 c N -0.577 117.996 118.600 -0.046 0.000 2.576 39 c HA -0.124 4.374 4.570 -0.120 0.000 0.401 39 c C 0.293 174.325 174.090 -0.096 0.000 1.314 39 c CA 2.183 58.459 56.329 -0.088 0.000 1.855 39 c CB -1.447 41.014 42.510 -0.082 0.000 2.537 39 c HN 0.179 8.383 8.230 -0.044 0.000 0.578 40 G N 5.401 114.112 108.800 -0.148 0.000 2.882 40 G HA2 -0.147 3.727 3.960 -0.144 0.000 0.198 40 G HA3 -0.147 3.754 3.960 -0.099 0.000 0.198 40 G C -2.207 172.583 174.900 -0.183 0.000 1.977 40 G CA 0.350 45.366 45.100 -0.140 0.000 1.541 40 G HN 0.110 8.278 8.290 -0.204 0.000 0.567 41 P HA 0.001 4.302 4.420 -0.198 0.000 0.239 41 P C -0.739 176.173 177.300 -0.647 0.000 1.184 41 P CA 0.808 63.776 63.100 -0.219 0.000 0.760 41 P CB -0.465 31.243 31.700 0.013 0.000 0.884 42 I N -8.765 111.517 120.570 -0.480 0.000 3.686 42 I HA 0.069 3.813 4.170 -0.710 0.000 0.308 42 I C -1.021 174.834 176.117 -0.437 0.000 1.254 42 I CA -0.783 60.217 61.300 -0.500 0.000 1.175 42 I CB -1.425 36.420 38.000 -0.258 0.000 1.009 42 I HN -0.563 7.336 8.210 -0.321 0.119 0.459 43 Q N 1.361 120.867 119.800 -0.490 0.000 2.297 43 Q HA 0.171 4.400 4.340 -0.186 0.000 0.267 43 Q C -1.243 174.637 176.000 -0.200 0.000 1.006 43 Q CA -2.022 53.617 55.803 -0.273 0.000 0.896 43 Q CB -0.624 27.981 28.738 -0.221 0.000 1.186 43 Q HN -0.670 7.139 8.270 -0.563 0.123 0.392 44 P HA 0.039 4.543 4.420 0.139 0.000 0.272 44 P C -0.697 176.564 177.300 -0.065 0.000 1.240 44 P CA -0.593 62.505 63.100 -0.003 0.000 0.791 44 P CB 1.030 32.680 31.700 -0.083 0.000 0.978 45 G N -2.752 106.065 108.800 0.029 0.000 2.768 45 G HA2 0.202 4.148 3.960 -0.023 0.000 0.201 45 G HA3 0.202 4.202 3.960 0.066 0.000 0.201 45 G C 0.312 175.210 174.900 -0.003 0.000 1.089 45 G CA 0.735 45.844 45.100 0.015 0.000 0.787 45 G HN 0.686 9.048 8.290 0.121 0.000 0.547 46 G N 0.583 109.427 108.800 0.073 0.000 2.545 46 G HA2 -0.260 3.826 3.960 0.210 0.000 0.195 46 G HA3 -0.260 3.737 3.960 0.061 0.000 0.195 46 G C 1.128 176.122 174.900 0.157 0.000 1.009 46 G CA -0.476 44.700 45.100 0.126 0.000 0.703 46 G HN -0.346 8.031 8.290 0.146 0.000 0.479 47 A N 0.695 123.584 122.820 0.115 0.000 1.852 47 A HA -0.180 4.184 4.320 0.072 0.000 0.217 47 A C 0.642 178.279 177.584 0.088 0.000 1.215 47 A CA 2.238 54.327 52.037 0.087 0.000 0.641 47 A CB 0.093 19.132 19.000 0.066 0.000 0.838 47 A HN 0.023 8.234 8.150 0.102 0.000 0.450 48 c N -3.915 114.738 118.600 0.087 0.000 3.336 48 c HA 0.240 4.825 4.570 0.025 0.000 0.291 48 c C 0.815 174.929 174.090 0.040 0.000 1.363 48 c CA -0.934 55.416 56.329 0.035 0.000 1.737 48 c CB -1.000 41.490 42.510 -0.032 0.000 2.274 48 c HN -0.149 8.143 8.230 0.103 0.000 0.663 49 F N 2.733 122.680 119.950 -0.004 0.000 2.063 49 F HA -0.361 4.168 4.527 0.003 0.000 0.296 49 F C -1.072 174.720 175.800 -0.013 0.000 1.093 49 F CA 2.017 60.017 58.000 0.001 0.000 1.229 49 F CB 0.413 39.424 39.000 0.018 0.000 0.971 49 F HN -0.371 8.092 8.300 0.272 0.000 0.491 50 E N -1.983 117.936 120.200 -0.469 0.000 2.134 50 E HA 0.271 4.206 4.350 -0.850 -0.095 0.278 50 E C -1.825 174.636 176.600 -0.232 0.000 0.959 50 E CA -2.640 53.426 56.400 -0.555 0.000 0.783 50 E CB 1.373 30.895 29.700 -0.297 0.000 1.095 50 E HN 0.005 8.402 8.360 0.053 -0.005 0.399 51 P HA 0.058 4.259 4.420 -0.365 0.000 0.271 51 P C -1.971 175.091 177.300 -0.398 0.000 1.218 51 P CA -0.512 62.403 63.100 -0.310 0.000 0.780 51 P CB 0.546 32.133 31.700 -0.187 0.000 0.901 52 N N 1.002 119.401 118.700 -0.502 0.000 2.408 52 N HA 0.057 4.656 4.740 -0.333 -0.060 0.280 52 N C -0.308 175.070 175.510 -0.220 0.000 1.002 52 N CA -1.025 51.778 53.050 -0.411 0.000 0.907 52 N CB 1.332 39.496 38.487 -0.539 0.000 1.161 52 N HN 0.126 8.207 8.380 -0.499 0.000 0.488 53 T N -0.560 113.901 114.554 -0.156 0.000 2.816 53 T HA 0.151 4.440 4.350 -0.103 0.000 0.282 53 T C 1.236 175.863 174.700 -0.121 0.000 0.993 53 T CA -1.200 60.835 62.100 -0.110 0.000 0.994 53 T CB 1.345 70.172 68.868 -0.068 0.000 1.025 53 T HN -0.053 8.101 8.240 -0.144 0.000 0.529 54 V N 1.517 121.381 119.914 -0.083 0.000 2.244 54 V HA -0.360 3.698 4.120 -0.104 0.000 0.244 54 V C 1.214 177.257 176.094 -0.086 0.000 1.042 54 V CA 4.237 66.489 62.300 -0.080 0.000 1.006 54 V CB -0.205 31.599 31.823 -0.032 0.000 0.641 54 V HN 0.735 8.889 8.190 -0.060 0.000 0.446 55 K N -3.035 117.353 120.400 -0.021 0.000 2.569 55 K HA -0.122 4.229 4.320 0.052 0.000 0.193 55 K C -0.062 176.568 176.600 0.049 0.000 1.026 55 K CA 0.275 56.586 56.287 0.040 0.000 1.093 55 K CB -1.864 30.689 32.500 0.089 0.000 0.849 55 K HN 0.041 8.285 8.250 -0.010 0.000 0.509 56 A N 0.680 123.471 122.820 -0.048 0.000 1.892 56 A HA -0.363 3.975 4.320 0.030 0.000 0.218 56 A C 1.672 179.321 177.584 0.108 0.000 1.188 56 A CA 3.157 55.185 52.037 -0.014 0.000 0.631 56 A CB -0.688 18.256 19.000 -0.093 0.000 0.822 56 A HN -0.668 7.176 8.150 -0.112 0.239 0.447 57 H N -1.290 117.858 119.070 0.130 0.000 2.289 57 H HA -0.392 4.236 4.556 0.120 0.000 0.296 57 H C 2.257 177.717 175.328 0.221 0.000 1.091 57 H CA 2.897 59.024 56.048 0.132 0.000 1.274 57 H CB -0.304 29.497 29.762 0.065 0.000 1.364 57 H HN -0.141 7.949 8.280 -0.317 0.000 0.490 58 A N -2.012 121.026 122.820 0.364 0.000 1.940 58 A HA -0.338 4.317 4.320 0.558 0.000 0.219 58 A C 1.754 179.631 177.584 0.488 0.000 1.176 58 A CA 3.070 55.426 52.037 0.531 0.000 0.631 58 A CB -0.739 18.587 19.000 0.543 0.000 0.814 58 A HN -0.189 8.137 8.150 0.292 0.000 0.446 59 A N -3.143 119.858 122.820 0.302 0.000 1.972 59 A HA -0.246 4.153 4.320 0.132 0.000 0.219 59 A C 0.978 178.682 177.584 0.199 0.000 1.169 59 A CA 2.325 54.477 52.037 0.191 0.000 0.635 59 A CB -0.733 18.347 19.000 0.133 0.000 0.810 59 A HN -0.499 7.699 8.150 0.268 0.112 0.446 60 Y N -1.034 119.354 120.300 0.147 0.000 2.092 60 Y HA -0.289 4.318 4.550 0.095 0.000 0.282 60 Y C 1.753 177.738 175.900 0.141 0.000 1.126 60 Y CA 2.830 61.007 58.100 0.128 0.000 1.111 60 Y CB 0.412 38.957 38.460 0.141 0.000 0.987 60 Y HN -0.758 7.637 8.280 0.408 0.129 0.489 61 V N 1.280 121.543 119.914 0.581 0.000 2.453 61 V HA -0.516 3.894 4.120 0.483 0.000 0.252 61 V C 1.447 177.732 176.094 0.317 0.000 1.068 61 V CA 3.339 65.916 62.300 0.463 0.000 1.070 61 V CB -0.552 31.544 31.823 0.456 0.000 0.664 61 V HN -0.436 8.117 8.190 0.605 0.000 0.461 62 M N -2.338 117.387 119.600 0.209 0.000 2.331 62 M HA -0.476 3.933 4.480 -0.118 0.000 0.260 62 M C 2.328 178.678 176.300 0.083 0.000 1.072 62 M CA 3.556 58.852 55.300 -0.006 0.000 1.065 62 M CB -1.529 30.974 32.600 -0.162 0.000 1.392 62 M HN -0.051 8.376 8.290 0.264 0.022 0.427 63 N N 0.256 118.986 118.700 0.050 0.000 2.062 63 N HA -0.196 4.525 4.740 -0.032 0.000 0.191 63 N C 2.319 177.882 175.510 0.088 0.000 1.042 63 N CA 3.507 56.557 53.050 0.000 0.000 0.845 63 N CB 0.215 38.630 38.487 -0.120 0.000 1.024 63 N HN -0.155 8.078 8.380 0.040 0.170 0.424 64 L N -2.426 118.863 121.223 0.111 0.000 2.023 64 L HA -0.034 4.374 4.340 0.114 0.000 0.205 64 L C 1.821 178.827 176.870 0.225 0.000 1.073 64 L CA 2.694 57.616 54.840 0.136 0.000 0.745 64 L CB -0.897 41.218 42.059 0.093 0.000 0.900 64 L HN -0.799 7.486 8.230 0.090 0.000 0.435 65 Y N -0.951 119.431 120.300 0.136 0.000 2.069 65 Y HA -0.561 4.093 4.550 0.174 0.000 0.278 65 Y C 1.526 177.557 175.900 0.218 0.000 1.175 65 Y CA 3.808 62.024 58.100 0.194 0.000 1.134 65 Y CB -0.339 38.278 38.460 0.262 0.000 0.965 65 Y HN 0.196 8.689 8.280 0.356 0.000 0.498 66 Y N -2.675 117.850 120.300 0.375 0.000 2.193 66 Y HA -0.519 4.209 4.550 0.297 0.000 0.285 66 Y C 1.919 177.882 175.900 0.104 0.000 1.166 66 Y CA 3.717 61.940 58.100 0.205 0.000 1.181 66 Y CB 0.009 38.493 38.460 0.039 0.000 0.976 66 Y HN -0.625 7.966 8.280 0.519 0.000 0.520 67 Q N -4.994 114.980 119.800 0.291 0.000 2.360 67 Q HA -0.129 4.370 4.340 0.110 -0.093 0.202 67 Q C 1.023 177.094 176.000 0.118 0.000 0.915 67 Q CA 0.429 56.331 55.803 0.166 0.000 0.943 67 Q CB -0.227 28.606 28.738 0.157 0.000 1.064 67 Q HN -0.245 8.093 8.270 0.324 0.126 0.511 68 H N 1.318 120.381 119.070 -0.011 0.000 2.363 68 H HA -0.181 4.349 4.556 -0.043 0.000 0.301 68 H C 0.366 175.634 175.328 -0.099 0.000 1.074 68 H CA 2.708 58.707 56.048 -0.082 0.000 1.354 68 H CB 0.207 29.857 29.762 -0.186 0.000 1.397 68 H HN -0.031 8.150 8.280 0.218 0.230 0.516 69 A N -2.557 120.216 122.820 -0.078 0.000 1.835 69 A HA -0.066 4.179 4.320 -0.125 0.000 0.213 69 A C 0.566 178.143 177.584 -0.012 0.000 1.210 69 A CA 1.334 53.333 52.037 -0.063 0.000 0.605 69 A CB 1.167 20.190 19.000 0.039 0.000 0.860 69 A HN -0.606 7.639 8.150 -0.031 -0.113 0.447 70 G N -5.610 103.177 108.800 -0.021 0.000 4.731 70 G HA2 0.073 4.030 3.960 -0.004 0.000 0.224 70 G HA3 0.073 4.091 3.960 0.098 0.000 0.224 70 G C -1.354 173.462 174.900 -0.139 0.000 0.955 70 G CA 0.332 45.425 45.100 -0.012 0.000 0.809 70 G HN -0.325 8.217 8.290 -0.086 -0.303 0.307 71 R N -3.856 116.529 120.500 -0.192 0.000 3.627 71 R HA -0.615 3.774 4.340 -0.032 -0.068 0.281 71 R C -1.117 174.968 176.300 -0.358 0.000 1.140 71 R CA 1.026 57.039 56.100 -0.144 0.000 0.761 71 R CB -3.134 27.182 30.300 0.026 0.000 1.181 71 R HN -0.310 7.965 8.270 -0.152 -0.097 0.472 72 N N -3.106 115.064 118.700 -0.884 0.000 2.485 72 N HA 0.179 4.493 4.740 -0.711 0.000 0.280 72 N C 0.825 175.665 175.510 -1.118 0.000 1.205 72 N CA -1.125 51.246 53.050 -1.132 0.000 0.959 72 N CB 3.028 40.161 38.487 -2.256 0.000 1.206 72 N HN -0.745 7.092 8.380 -0.862 0.026 0.545 73 S N 1.769 117.105 115.700 -0.607 0.000 2.447 73 S HA -0.200 4.428 4.470 0.263 0.000 0.233 73 S C 1.421 175.961 174.600 -0.101 0.000 1.006 73 S CA 3.100 61.227 58.200 -0.122 0.000 0.957 73 S CB -0.210 62.974 63.200 -0.027 0.000 0.773 73 S HN 0.489 8.393 8.310 -0.676 0.000 0.507 74 W N -2.680 118.590 121.300 -0.051 0.000 3.180 74 W HA 0.150 4.819 4.660 0.014 0.000 0.254 74 W C -0.374 176.125 176.519 -0.033 0.000 1.318 74 W CA -2.480 54.851 57.345 -0.022 0.000 1.608 74 W CB -1.666 27.785 29.460 -0.016 0.000 1.124 74 W HN -0.451 7.175 8.180 -0.861 0.037 0.694 75 N N 0.284 118.938 118.700 -0.078 0.000 2.512 75 N HA -0.147 4.764 4.740 0.284 0.000 0.183 75 N C -0.926 174.709 175.510 0.208 0.000 1.073 75 N CA 2.274 55.341 53.050 0.028 0.000 0.911 75 N CB 0.698 38.895 38.487 -0.484 0.000 0.964 75 N HN -0.501 7.375 8.380 -0.498 0.205 0.447 76 c N -0.369 118.310 118.600 0.131 0.000 2.383 76 c HA -0.039 4.503 4.570 -0.046 0.000 0.350 76 c C -0.562 173.627 174.090 0.164 0.000 1.173 76 c CA 1.715 58.094 56.329 0.083 0.000 1.645 76 c CB -2.162 40.385 42.510 0.061 0.000 2.221 76 c HN -0.844 7.386 8.230 0.096 0.058 0.528 77 D N 5.462 126.027 120.400 0.275 0.000 2.469 77 D HA 0.122 4.858 4.640 0.160 0.000 0.215 77 D C 0.171 176.607 176.300 0.226 0.000 1.154 77 D CA 0.389 54.561 54.000 0.287 0.000 0.832 77 D CB 0.630 41.703 40.800 0.456 0.000 1.008 77 D HN 0.017 8.555 8.370 0.279 0.000 0.506 78 F N -0.443 119.521 119.950 0.024 0.000 2.010 78 F HA -0.179 4.532 4.527 0.307 0.000 0.296 78 F C 0.607 176.306 175.800 -0.168 0.000 1.146 78 F CA 2.394 60.413 58.000 0.032 0.000 1.181 78 F CB 0.391 39.428 39.000 0.061 0.000 0.965 78 F HN 0.028 8.594 8.300 0.545 0.060 0.480 79 S N -5.438 110.346 115.700 0.141 0.000 2.656 79 S HA 0.079 4.519 4.470 -0.050 0.000 0.265 79 S C -1.010 173.618 174.600 0.046 0.000 1.132 79 S CA -0.818 57.400 58.200 0.030 0.000 0.819 79 S CB 1.414 64.638 63.200 0.039 0.000 1.119 79 S HN -0.541 7.899 8.310 0.217 0.000 0.476 80 Q N -0.144 119.671 119.800 0.025 0.000 2.541 80 Q HA -0.083 4.275 4.340 0.030 0.000 0.215 80 Q C 0.635 176.657 176.000 0.037 0.000 0.977 80 Q CA 1.774 57.594 55.803 0.028 0.000 0.934 80 Q CB 0.033 28.781 28.738 0.017 0.000 0.988 80 Q HN 0.480 8.755 8.270 0.009 0.000 0.521 81 T N -6.002 108.583 114.554 0.052 0.000 2.925 81 T HA -0.114 4.262 4.350 0.042 0.000 0.245 81 T C -0.558 174.179 174.700 0.062 0.000 1.025 81 T CA 0.922 63.056 62.100 0.056 0.000 1.149 81 T CB 0.508 69.416 68.868 0.067 0.000 0.866 81 T HN -0.112 8.054 8.240 0.060 0.110 0.437 82 A N 1.841 124.710 122.820 0.082 0.000 2.437 82 A HA 0.252 4.736 4.320 0.044 -0.138 0.303 82 A C -1.449 176.141 177.584 0.010 0.000 1.324 82 A CA -0.364 51.698 52.037 0.042 0.000 0.983 82 A CB -0.441 18.573 19.000 0.023 0.000 1.142 82 A HN -0.076 8.142 8.150 0.113 0.000 0.541 83 T N 2.690 117.257 114.554 0.022 0.000 2.754 83 T HA 0.328 4.702 4.350 0.040 0.000 0.296 83 T C -1.314 173.411 174.700 0.042 0.000 1.205 83 T CA -1.985 60.137 62.100 0.036 0.000 1.009 83 T CB 2.476 71.371 68.868 0.045 0.000 1.368 83 T HN -0.541 7.716 8.240 0.029 0.000 0.509 84 L N 1.722 122.979 121.223 0.056 0.000 2.462 84 L HA 0.025 4.462 4.340 0.043 -0.071 0.272 84 L C 0.127 177.031 176.870 0.057 0.000 1.166 84 L CA 1.258 56.131 54.840 0.054 0.000 0.880 84 L CB -0.167 41.923 42.059 0.052 0.000 1.142 84 L HN 0.361 8.632 8.230 0.069 0.000 0.473 85 T N 4.525 119.128 114.554 0.082 0.000 2.948 85 T HA 0.174 4.529 4.350 0.009 0.000 0.285 85 T C -0.034 174.711 174.700 0.075 0.000 1.019 85 T CA -1.702 60.418 62.100 0.032 0.000 1.013 85 T CB 2.316 71.144 68.868 -0.067 0.000 1.117 85 T HN 0.576 8.776 8.240 0.132 0.119 0.533 86 N N 1.352 120.045 118.700 -0.010 0.000 2.231 86 N HA -0.232 4.537 4.740 0.048 0.000 0.235 86 N C 0.773 176.289 175.510 0.009 0.000 1.322 86 N CA 1.581 54.631 53.050 -0.000 0.000 0.855 86 N CB -0.343 38.106 38.487 -0.062 0.000 1.029 86 N HN 0.029 8.376 8.380 -0.056 0.000 0.447 87 T N -0.024 114.519 114.554 -0.018 0.000 2.576 87 T HA -0.348 4.207 4.350 0.341 0.000 0.351 87 T C 0.197 174.411 174.700 -0.810 0.000 1.066 87 T CA 0.729 62.783 62.100 -0.075 0.000 1.046 87 T CB 0.650 69.483 68.868 -0.059 0.000 0.999 87 T HN -0.099 8.132 8.240 -0.015 0.000 0.544 88 N N 1.836 119.778 118.700 -1.263 0.000 2.394 88 N HA -0.202 2.612 4.740 -3.210 0.000 0.277 88 N C -0.966 174.020 175.510 -0.874 0.000 1.346 88 N CA -0.595 51.469 53.050 -1.645 0.000 0.910 88 N CB 0.770 38.871 38.487 -0.644 0.000 1.201 88 N HN 0.192 8.249 8.380 -0.538 0.000 0.488 89 P HA -0.043 4.085 4.420 -0.486 0.000 0.226 89 P C -0.944 176.158 177.300 -0.330 0.000 1.153 89 P CA 0.174 62.864 63.100 -0.683 0.000 0.777 89 P CB 0.323 31.345 31.700 -1.130 0.000 0.794 90 S N 0.045 115.641 115.700 -0.173 0.000 2.670 90 S HA -0.269 4.552 4.470 0.431 -0.093 0.308 90 S C 1.240 175.925 174.600 0.141 0.000 1.232 90 S CA 0.795 59.098 58.200 0.172 0.000 1.126 90 S CB 0.263 63.541 63.200 0.131 0.000 0.897 90 S HN -0.540 7.482 8.310 -0.393 0.053 0.508 91 Y N 6.196 126.503 120.300 0.011 0.000 2.516 91 Y HA -0.051 4.473 4.550 -0.043 0.000 0.291 91 Y C -1.013 174.883 175.900 -0.007 0.000 1.131 91 Y CA -1.118 56.973 58.100 -0.015 0.000 1.281 91 Y CB 0.312 38.769 38.460 -0.005 0.000 1.013 91 Y HN 0.385 9.006 8.280 0.567 0.000 0.554 92 G N -0.743 107.902 108.800 -0.258 0.000 2.563 92 G HA2 -0.209 3.600 3.960 -0.251 0.000 0.068 92 G HA3 -0.209 3.275 3.960 -0.794 0.000 0.068 92 G C -1.646 173.170 174.900 -0.140 0.000 1.001 92 G CA 0.114 44.967 45.100 -0.413 0.000 1.188 92 G HN -0.871 7.490 8.290 0.198 0.048 0.512 93 A N 0.442 123.176 122.820 -0.144 0.000 1.940 93 A HA -0.213 4.099 4.320 -0.013 0.000 0.221 93 A C 0.605 178.240 177.584 0.085 0.000 1.190 93 A CA 2.151 54.193 52.037 0.007 0.000 0.647 93 A CB 0.018 19.042 19.000 0.040 0.000 0.821 93 A HN -0.006 7.960 8.150 -0.307 0.000 0.457 94 c N 1.074 119.799 118.600 0.209 0.000 2.492 94 c HA -0.006 4.597 4.570 0.055 0.000 0.362 94 c C -0.923 173.237 174.090 0.118 0.000 1.207 94 c CA -0.532 55.881 56.329 0.139 0.000 1.626 94 c CB -2.400 40.197 42.510 0.144 0.000 2.239 94 c HN -0.084 8.369 8.230 0.389 0.010 0.547 95 N N 4.370 123.098 118.700 0.046 0.000 2.438 95 N HA 0.118 4.952 4.740 0.156 0.000 0.282 95 N C -1.199 174.335 175.510 0.040 0.000 1.037 95 N CA -0.939 52.164 53.050 0.089 0.000 0.942 95 N CB 1.633 40.168 38.487 0.081 0.000 1.136 95 N HN -0.293 8.098 8.380 0.019 0.000 0.481 96 F N 2.861 122.814 119.950 0.006 0.000 2.399 96 F HA 0.189 4.736 4.527 0.034 0.000 0.342 96 F C -1.673 174.242 175.800 0.191 0.000 1.106 96 F CA -2.269 55.755 58.000 0.039 0.000 1.196 96 F CB 0.831 39.773 39.000 -0.096 0.000 1.163 96 F HN 0.037 8.561 8.300 0.373 0.000 0.547 97 P HA 0.084 4.562 4.420 0.096 0.000 0.271 97 P C -1.258 176.160 177.300 0.197 0.000 1.233 97 P CA -0.292 62.904 63.100 0.159 0.000 0.764 97 P CB 0.765 32.480 31.700 0.025 0.000 0.825 98 S N 3.144 118.865 115.700 0.035 0.000 2.559 98 S HA 0.032 4.205 4.470 -0.494 0.000 0.226 98 S C 0.546 174.923 174.600 -0.372 0.000 1.000 98 S CA -0.638 57.340 58.200 -0.370 0.000 0.948 98 S CB 1.149 63.958 63.200 -0.652 0.000 0.870 98 S HN 0.103 8.443 8.310 0.051 0.000 0.497 99 G N 1.193 109.876 108.800 -0.195 0.000 2.612 99 G HA2 -0.185 3.962 3.960 -0.078 0.000 0.200 99 G HA3 -0.185 3.680 3.960 -0.158 0.000 0.200 99 G C -0.630 174.232 174.900 -0.064 0.000 1.053 99 G CA -0.320 44.703 45.100 -0.128 0.000 0.707 99 G HN 0.125 8.614 8.290 -0.121 -0.271 0.497 100 S N 3.243 118.900 115.700 -0.072 0.000 2.565 100 S HA 0.026 4.479 4.470 -0.028 0.000 0.276 100 S C -0.617 173.961 174.600 -0.037 0.000 1.326 100 S CA 0.692 58.868 58.200 -0.041 0.000 1.045 100 S CB 1.066 64.244 63.200 -0.036 0.000 0.918 100 S HN -0.292 7.956 8.310 -0.103 0.000 0.505 101 N N 0.000 118.683 118.700 -0.028 0.000 1.763 101 N HA 0.000 4.701 4.740 -0.066 0.000 0.220 101 N CA 0.000 53.030 53.050 -0.034 0.000 0.885 101 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 101 N HN 0.000 8.370 8.380 -0.016 0.000 0.667