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 2kum_1_A DATA FIRST_RESID 1 DATA SEQUENCE FLLPPSTAcc TQLYRKPLSD KLLRKVIQVE LQEADGDcHL QAFVLHLAQR DATA SEQUENCE SIcIHPQNPS LSQWFEHQER KLHGTLPKLN FGMLRKMG 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 F HA 0.000 4.523 4.527 -0.006 0.000 0.279 1 F C 0.000 175.789 175.800 -0.019 0.000 0.967 1 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 1 F CB 0.000 38.996 39.000 -0.006 0.000 1.145 2 L N 2.875 123.788 121.223 -0.516 0.000 2.505 2 L HA 0.301 4.403 4.340 -0.397 0.000 0.259 2 L C -2.404 174.168 176.870 -0.497 0.000 0.952 2 L CA -0.548 54.037 54.840 -0.426 0.000 0.840 2 L CB 2.060 44.003 42.059 -0.192 0.000 1.358 2 L HN 0.279 8.186 8.230 -0.539 0.000 0.409 3 L N 2.246 123.235 121.223 -0.389 0.000 2.342 3 L HA 0.331 4.486 4.340 -0.309 0.000 0.285 3 L C -1.774 175.007 176.870 -0.149 0.000 1.095 3 L CA -2.416 52.265 54.840 -0.264 0.000 0.843 3 L CB -1.077 40.875 42.059 -0.177 0.000 1.201 3 L HN 0.474 8.506 8.230 -0.329 0.000 0.445 4 P HA 0.248 4.640 4.420 -0.047 0.000 0.271 4 P C -2.315 174.989 177.300 0.006 0.000 1.216 4 P CA -1.813 61.256 63.100 -0.052 0.000 0.776 4 P CB -0.131 31.538 31.700 -0.052 0.000 0.881 5 P HA -0.185 4.494 4.420 0.224 -0.124 0.262 5 P C 0.211 177.525 177.300 0.024 0.000 1.182 5 P CA 0.863 64.039 63.100 0.126 0.000 0.761 5 P CB -0.282 31.514 31.700 0.161 0.000 0.795 6 S N 0.441 116.142 115.700 0.002 0.000 3.533 6 S HA -0.411 4.044 4.470 -0.025 0.000 0.347 6 S C -0.761 173.828 174.600 -0.017 0.000 1.101 6 S CA 1.893 60.080 58.200 -0.021 0.000 1.009 6 S CB -1.996 61.184 63.200 -0.035 0.000 0.916 6 S HN 0.725 9.389 8.310 0.020 -0.342 0.496 7 T N 0.257 114.802 114.554 -0.014 0.000 3.584 7 T HA 0.125 4.463 4.350 -0.020 0.000 0.259 7 T C -1.203 173.478 174.700 -0.032 0.000 1.009 7 T CA -0.218 61.869 62.100 -0.023 0.000 1.103 7 T CB 0.479 69.331 68.868 -0.026 0.000 1.099 7 T HN -0.265 7.926 8.240 -0.004 0.047 0.539 8 A N 2.397 125.198 122.820 -0.031 0.000 2.666 8 A HA 0.081 4.377 4.320 -0.039 0.000 0.312 8 A C -2.054 175.501 177.584 -0.049 0.000 1.471 8 A CA -0.463 51.552 52.037 -0.038 0.000 1.134 8 A CB -1.117 17.863 19.000 -0.034 0.000 1.129 8 A HN -0.295 7.889 8.150 -0.029 -0.051 0.539 9 c N 4.394 122.966 118.600 -0.047 0.000 3.276 9 c HA 0.262 4.772 4.570 -0.101 0.000 0.226 9 c C -0.585 173.477 174.090 -0.047 0.000 1.502 9 c CA -1.630 54.659 56.329 -0.066 0.000 1.488 9 c CB -1.393 41.093 42.510 -0.040 0.000 2.014 9 c HN -0.083 8.121 8.230 -0.043 0.000 0.492 10 c N 5.677 124.257 118.600 -0.033 0.000 2.624 10 c HA 0.000 4.609 4.570 0.065 0.000 0.397 10 c C 1.000 175.098 174.090 0.014 0.000 1.331 10 c CA 0.474 56.817 56.329 0.023 0.000 1.716 10 c CB -1.323 41.210 42.510 0.038 0.000 2.452 10 c HN 0.644 9.226 8.230 -0.045 -0.379 0.586 11 T N 3.569 118.162 114.554 0.065 0.000 3.081 11 T HA -0.053 4.314 4.350 0.029 0.000 0.250 11 T C -0.217 174.531 174.700 0.080 0.000 1.100 11 T CA 0.921 63.061 62.100 0.067 0.000 1.038 11 T CB 0.116 69.048 68.868 0.106 0.000 0.962 11 T HN 0.448 8.756 8.240 0.113 0.000 0.516 12 Q N 0.594 120.456 119.800 0.103 0.000 2.399 12 Q HA 0.219 4.603 4.340 0.073 0.000 0.276 12 Q C -1.869 174.199 176.000 0.112 0.000 1.098 12 Q CA -1.515 54.346 55.803 0.097 0.000 0.827 12 Q CB 2.529 31.326 28.738 0.097 0.000 1.386 12 Q HN -0.493 7.793 8.270 0.126 0.060 0.443 13 L N -0.825 120.462 121.223 0.106 0.000 2.431 13 L HA 0.132 4.685 4.340 0.146 -0.126 0.266 13 L C -0.994 175.966 176.870 0.149 0.000 0.978 13 L CA -0.828 54.090 54.840 0.130 0.000 0.822 13 L CB 1.938 44.070 42.059 0.122 0.000 1.310 13 L HN -0.156 8.123 8.230 0.082 0.000 0.409 14 Y N 4.173 124.489 120.300 0.027 0.000 2.184 14 Y HA -0.286 4.268 4.550 0.007 0.000 0.290 14 Y C 0.454 176.351 175.900 -0.005 0.000 1.129 14 Y CA 1.984 60.088 58.100 0.007 0.000 1.144 14 Y CB 1.191 39.648 38.460 -0.005 0.000 0.995 14 Y HN 0.851 9.183 8.280 0.266 0.107 0.513 15 R N -8.087 112.414 120.500 0.003 0.000 3.963 15 R HA -0.469 3.868 4.340 -0.006 0.000 0.394 15 R C -1.302 174.893 176.300 -0.175 0.000 1.131 15 R CA 1.276 57.328 56.100 -0.080 0.000 1.059 15 R CB -1.585 28.651 30.300 -0.106 0.000 1.614 15 R HN 0.234 8.589 8.270 0.141 0.000 0.546 16 K N -1.317 118.918 120.400 -0.275 0.000 2.123 16 K HA 0.371 4.570 4.320 -0.202 0.000 0.259 16 K C -1.951 174.627 176.600 -0.037 0.000 0.960 16 K CA -3.520 52.626 56.287 -0.235 0.000 0.872 16 K CB 0.813 33.041 32.500 -0.454 0.000 1.079 16 K HN -0.462 7.541 8.250 -0.296 0.070 0.440 17 P HA -0.000 4.396 4.420 -0.039 0.000 0.269 17 P C -0.867 176.427 177.300 -0.010 0.000 1.252 17 P CA -0.367 62.715 63.100 -0.030 0.000 0.780 17 P CB -0.042 31.637 31.700 -0.036 0.000 0.829 18 L N 4.442 125.646 121.223 -0.031 0.000 2.456 18 L HA -0.085 4.270 4.340 0.024 0.000 0.272 18 L C -0.192 176.633 176.870 -0.075 0.000 1.189 18 L CA 0.010 54.819 54.840 -0.052 0.000 0.846 18 L CB 0.349 42.313 42.059 -0.158 0.000 1.111 18 L HN -0.307 7.887 8.230 -0.059 0.000 0.475 19 S N 1.028 116.696 115.700 -0.053 0.000 2.531 19 S HA 0.018 4.482 4.470 -0.009 0.000 0.279 19 S C 0.708 175.278 174.600 -0.049 0.000 1.305 19 S CA -0.382 57.799 58.200 -0.032 0.000 1.058 19 S CB 0.527 63.717 63.200 -0.017 0.000 0.899 19 S HN -0.074 8.212 8.310 -0.040 0.000 0.493 20 D N 6.144 126.556 120.400 0.019 0.000 2.221 20 D HA -0.339 4.340 4.640 0.064 0.000 0.204 20 D C 1.597 177.927 176.300 0.049 0.000 0.982 20 D CA 3.597 57.649 54.000 0.087 0.000 0.857 20 D CB 0.116 41.046 40.800 0.217 0.000 0.934 20 D HN 0.682 9.079 8.370 0.045 0.000 0.475 21 K N -3.467 116.947 120.400 0.024 0.000 2.032 21 K HA -0.243 4.098 4.320 0.034 0.000 0.209 21 K C 1.542 178.133 176.600 -0.014 0.000 1.048 21 K CA 2.770 59.066 56.287 0.015 0.000 0.927 21 K CB -0.513 31.991 32.500 0.008 0.000 0.712 21 K HN 0.090 8.325 8.250 0.023 0.028 0.441 22 L N -5.301 115.889 121.223 -0.055 0.000 2.240 22 L HA -0.006 4.295 4.340 -0.064 0.000 0.211 22 L C 1.434 178.211 176.870 -0.155 0.000 1.106 22 L CA 2.006 56.790 54.840 -0.093 0.000 0.793 22 L CB -0.215 41.777 42.059 -0.112 0.000 0.927 22 L HN -0.639 7.559 8.230 -0.054 0.000 0.446 23 L N -0.143 120.944 121.223 -0.226 0.000 2.083 23 L HA -0.387 3.528 4.340 -0.708 0.000 0.209 23 L C 2.239 179.001 176.870 -0.180 0.000 1.083 23 L CA 2.863 57.398 54.840 -0.510 0.000 0.752 23 L CB -0.853 40.796 42.059 -0.683 0.000 0.899 23 L HN 0.242 8.252 8.230 -0.165 0.121 0.433 24 R N -4.327 116.216 120.500 0.071 0.000 2.377 24 R HA -0.251 4.319 4.340 0.383 0.000 0.207 24 R C 0.652 177.042 176.300 0.150 0.000 1.075 24 R CA 2.212 58.436 56.100 0.207 0.000 1.035 24 R CB -0.931 29.461 30.300 0.152 0.000 0.857 24 R HN -0.140 8.143 8.270 0.038 0.010 0.475 25 K N -2.051 118.387 120.400 0.064 0.000 2.387 25 K HA 0.141 4.507 4.320 0.077 0.000 0.203 25 K C -1.279 175.351 176.600 0.050 0.000 1.030 25 K CA -0.773 55.542 56.287 0.047 0.000 1.099 25 K CB 1.102 33.599 32.500 -0.004 0.000 0.863 25 K HN -0.405 7.615 8.250 -0.007 0.226 0.529 26 V N 1.879 121.837 119.914 0.073 0.000 2.267 26 V HA -0.083 4.179 4.120 0.052 -0.111 0.254 26 V C -0.108 176.182 176.094 0.328 0.000 1.144 26 V CA 0.634 63.001 62.300 0.113 0.000 0.992 26 V CB -0.691 31.059 31.823 -0.123 0.000 1.199 26 V HN -0.012 8.039 8.190 0.077 0.186 0.493 27 I N 0.867 121.587 120.570 0.249 0.000 2.928 27 I HA -0.045 4.264 4.170 0.231 0.000 0.266 27 I C -0.956 175.295 176.117 0.223 0.000 1.234 27 I CA 0.761 62.199 61.300 0.229 0.000 1.483 27 I CB 0.014 38.118 38.000 0.173 0.000 1.097 27 I HN -0.508 7.823 8.210 0.203 0.000 0.455 28 Q N -2.338 117.622 119.800 0.266 0.000 2.416 28 Q HA 0.310 4.749 4.340 0.165 0.000 0.281 28 Q C -2.168 173.993 176.000 0.269 0.000 1.067 28 Q CA -1.665 54.257 55.803 0.197 0.000 0.809 28 Q CB 4.868 33.615 28.738 0.016 0.000 1.418 28 Q HN -0.348 8.056 8.270 0.314 0.054 0.411 29 V N 2.700 122.752 119.914 0.230 0.000 2.407 29 V HA 0.287 4.567 4.120 0.267 0.000 0.291 29 V C -0.879 175.315 176.094 0.166 0.000 1.018 29 V CA -1.208 61.245 62.300 0.255 0.000 0.842 29 V CB 0.686 32.707 31.823 0.330 0.000 0.996 29 V HN 0.371 8.671 8.190 0.184 0.000 0.426 30 E N 7.459 127.731 120.200 0.120 0.000 2.145 30 E HA 0.296 4.660 4.350 0.024 0.000 0.270 30 E C -1.927 174.647 176.600 -0.043 0.000 0.906 30 E CA -2.098 54.322 56.400 0.034 0.000 0.761 30 E CB 1.734 31.448 29.700 0.024 0.000 1.116 30 E HN 0.249 8.697 8.360 0.145 0.000 0.408 31 L N 6.572 127.719 121.223 -0.126 0.000 2.313 31 L HA 0.205 4.236 4.340 -0.515 0.000 0.282 31 L C -0.727 176.007 176.870 -0.226 0.000 1.092 31 L CA -0.454 54.187 54.840 -0.331 0.000 0.831 31 L CB 0.941 42.765 42.059 -0.391 0.000 1.159 31 L HN 0.599 8.785 8.230 -0.074 0.000 0.442 32 Q N 8.540 128.201 119.800 -0.231 0.000 2.369 32 Q HA 0.037 4.310 4.340 -0.110 0.000 0.247 32 Q C -0.710 175.201 176.000 -0.149 0.000 1.083 32 Q CA -0.528 55.187 55.803 -0.147 0.000 0.905 32 Q CB 0.431 29.102 28.738 -0.111 0.000 1.305 32 Q HN 0.769 8.866 8.270 -0.288 0.000 0.465 33 E N 7.050 127.184 120.200 -0.110 0.000 2.392 33 E HA -0.133 4.159 4.350 -0.097 0.000 0.264 33 E C -0.113 176.453 176.600 -0.057 0.000 1.024 33 E CA 0.009 56.360 56.400 -0.081 0.000 0.903 33 E CB 1.070 30.737 29.700 -0.054 0.000 0.963 33 E HN -0.039 8.264 8.360 -0.095 0.000 0.432 34 A N 1.941 124.738 122.820 -0.038 0.000 2.235 34 A HA -0.195 4.240 4.320 -0.030 -0.133 0.208 34 A C -0.254 177.336 177.584 0.011 0.000 1.172 34 A CA 2.287 54.315 52.037 -0.015 0.000 0.786 34 A CB -0.122 18.880 19.000 0.002 0.000 0.804 34 A HN 0.651 8.779 8.150 -0.037 0.000 0.479 35 D N -5.833 114.570 120.400 0.005 0.000 1.863 35 D HA -0.079 4.649 4.640 0.039 -0.066 0.459 35 D C 1.185 177.491 176.300 0.011 0.000 0.993 35 D CA 0.417 54.429 54.000 0.020 0.000 0.982 35 D CB -0.073 40.739 40.800 0.020 0.000 1.764 35 D HN -0.483 7.772 8.370 -0.011 0.108 0.538 36 G N -2.084 106.714 108.800 -0.004 0.000 2.625 36 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.214 36 G HA3 -0.204 4.027 3.960 -0.013 -0.278 0.214 36 G C -0.517 174.376 174.900 -0.011 0.000 1.132 36 G CA 0.895 45.991 45.100 -0.007 0.000 0.782 36 G HN 0.405 8.689 8.290 -0.009 0.000 0.538 37 D N -1.754 118.637 120.400 -0.014 0.000 2.119 37 D HA 0.040 4.674 4.640 -0.009 0.000 0.311 37 D C -1.038 175.255 176.300 -0.011 0.000 1.155 37 D CA 0.677 54.667 54.000 -0.017 0.000 1.036 37 D CB 1.911 42.690 40.800 -0.034 0.000 1.855 37 D HN -0.665 7.626 8.370 -0.014 0.071 0.523 38 c N -2.166 116.416 118.600 -0.030 0.000 3.028 38 c HA 0.341 4.910 4.570 -0.000 0.000 0.338 38 c C -1.120 172.955 174.090 -0.025 0.000 1.366 38 c CA -2.490 53.806 56.329 -0.055 0.000 1.610 38 c CB 3.708 46.129 42.510 -0.147 0.000 2.063 38 c HN -0.167 8.039 8.230 -0.040 0.000 0.463 39 H N -1.246 117.831 119.070 0.012 0.000 2.526 39 H HA 0.085 4.648 4.556 0.010 0.000 0.274 39 H C -1.039 174.300 175.328 0.018 0.000 0.999 39 H CA -0.375 55.681 56.048 0.014 0.000 1.157 39 H CB -0.703 29.069 29.762 0.017 0.000 1.407 39 H HN 0.371 8.382 8.280 -0.450 0.000 0.568 40 L N -6.887 114.245 121.223 -0.151 0.000 2.479 40 L HA 0.427 4.767 4.340 0.000 0.000 0.255 40 L C -2.418 174.410 176.870 -0.071 0.000 1.026 40 L CA -1.861 52.936 54.840 -0.071 0.000 0.842 40 L CB 2.263 44.279 42.059 -0.072 0.000 1.444 40 L HN -0.874 7.132 8.230 -0.241 0.079 0.409 41 Q N 0.151 119.931 119.800 -0.032 0.000 2.241 41 Q HA 0.481 5.024 4.340 -0.078 -0.249 0.254 41 Q C -1.227 174.753 176.000 -0.034 0.000 0.917 41 Q CA -1.220 54.555 55.803 -0.047 0.000 0.919 41 Q CB 2.277 31.002 28.738 -0.023 0.000 1.237 41 Q HN 0.078 8.345 8.270 -0.004 0.000 0.434 42 A N 4.132 126.909 122.820 -0.071 0.000 2.594 42 A HA 0.313 4.665 4.320 0.053 0.000 0.295 42 A C -2.666 174.872 177.584 -0.076 0.000 1.071 42 A CA -0.507 51.525 52.037 -0.009 0.000 0.685 42 A CB 3.632 22.640 19.000 0.013 0.000 1.285 42 A HN 0.393 8.462 8.150 -0.135 0.000 0.405 43 F N 1.467 121.413 119.950 -0.007 0.000 2.293 43 F HA 0.266 4.813 4.527 0.032 0.000 0.370 43 F C -0.705 175.101 175.800 0.009 0.000 1.090 43 F CA -0.293 57.714 58.000 0.011 0.000 1.133 43 F CB 1.566 40.565 39.000 -0.002 0.000 1.360 43 F HN -0.068 8.401 8.300 0.281 0.000 0.489 44 V N 2.445 122.426 119.914 0.112 0.000 2.547 44 V HA 0.619 4.848 4.120 0.080 -0.061 0.299 44 V C -2.266 173.882 176.094 0.090 0.000 1.040 44 V CA -2.347 60.000 62.300 0.078 0.000 0.913 44 V CB 2.949 34.793 31.823 0.035 0.000 0.992 44 V HN 0.293 8.505 8.190 0.036 0.000 0.449 45 L N 4.547 125.794 121.223 0.040 0.000 2.295 45 L HA 0.226 4.641 4.340 0.125 0.000 0.285 45 L C -1.409 175.481 176.870 0.033 0.000 1.035 45 L CA -1.194 53.666 54.840 0.034 0.000 0.806 45 L CB 1.297 43.283 42.059 -0.122 0.000 1.214 45 L HN 0.629 8.860 8.230 0.001 0.000 0.426 46 H N 5.606 124.684 119.070 0.014 0.000 2.685 46 H HA 0.299 4.940 4.556 -0.026 -0.101 0.286 46 H C -0.994 174.335 175.328 0.001 0.000 1.102 46 H CA -1.262 54.788 56.048 0.003 0.000 1.254 46 H CB 0.629 30.409 29.762 0.029 0.000 1.397 46 H HN 0.744 9.075 8.280 0.241 0.093 0.473 47 L N 4.702 125.807 121.223 -0.198 0.000 2.468 47 L HA 0.184 4.649 4.340 -0.030 -0.144 0.254 47 L C 1.220 177.996 176.870 -0.156 0.000 1.171 47 L CA -0.363 54.398 54.840 -0.133 0.000 0.809 47 L CB 0.853 42.815 42.059 -0.162 0.000 1.155 47 L HN 0.449 8.509 8.230 -0.284 0.000 0.473 48 A N -1.116 121.676 122.820 -0.046 0.000 2.235 48 A HA 0.012 4.366 4.320 0.057 0.000 0.208 48 A C -0.132 177.418 177.584 -0.057 0.000 1.172 48 A CA 1.977 54.011 52.037 -0.006 0.000 0.786 48 A CB 0.115 19.130 19.000 0.025 0.000 0.804 48 A HN 0.009 8.141 8.150 -0.031 0.000 0.479 49 Q N -5.427 114.302 119.800 -0.117 0.000 2.081 49 Q HA 0.119 4.411 4.340 -0.080 0.000 0.220 49 Q C -0.790 175.116 176.000 -0.156 0.000 0.775 49 Q CA 0.107 55.845 55.803 -0.107 0.000 0.983 49 Q CB 1.132 29.823 28.738 -0.079 0.000 1.188 49 Q HN 0.215 8.299 8.270 -0.149 0.097 0.458 50 R N -5.393 114.958 120.500 -0.247 0.000 2.829 50 R HA 0.138 4.343 4.340 -0.225 0.000 0.284 50 R C -2.763 173.325 176.300 -0.352 0.000 1.006 50 R CA -0.432 55.515 56.100 -0.254 0.000 0.844 50 R CB 1.537 31.726 30.300 -0.185 0.000 1.309 50 R HN -0.611 7.359 8.270 -0.310 0.114 0.494 51 S N -0.292 115.250 115.700 -0.263 0.000 2.538 51 S HA 0.959 5.500 4.470 -0.219 -0.202 0.288 51 S C -1.227 173.284 174.600 -0.149 0.000 1.108 51 S CA -0.794 57.284 58.200 -0.203 0.000 0.971 51 S CB 2.783 65.908 63.200 -0.124 0.000 1.041 51 S HN 0.073 8.254 8.310 -0.215 0.000 0.483 52 I N 2.230 122.722 120.570 -0.130 0.000 2.530 52 I HA 0.307 4.402 4.170 -0.125 0.000 0.297 52 I C -1.631 174.465 176.117 -0.035 0.000 1.011 52 I CA -1.561 59.664 61.300 -0.125 0.000 1.107 52 I CB 4.464 42.330 38.000 -0.224 0.000 1.285 52 I HN 0.542 8.682 8.210 -0.116 0.000 0.436 53 c N 6.042 124.655 118.600 0.022 0.000 2.273 53 c HA 0.264 4.866 4.570 0.052 0.000 0.328 53 c C -1.585 172.574 174.090 0.115 0.000 1.275 53 c CA -0.272 56.098 56.329 0.068 0.000 1.704 53 c CB -1.137 41.422 42.510 0.082 0.000 2.326 53 c HN 0.764 9.010 8.230 0.027 0.000 0.517 54 I N 2.273 122.913 120.570 0.116 0.000 2.530 54 I HA 0.228 4.490 4.170 0.153 0.000 0.297 54 I C -1.570 174.652 176.117 0.175 0.000 1.011 54 I CA -1.456 59.928 61.300 0.139 0.000 1.107 54 I CB 4.077 42.133 38.000 0.094 0.000 1.285 54 I HN 0.423 8.697 8.210 0.106 0.000 0.436 55 H N 9.069 128.185 119.070 0.077 0.000 3.004 55 H HA -0.037 4.572 4.556 0.089 0.000 0.316 55 H C -1.206 174.186 175.328 0.106 0.000 1.014 55 H CA 0.353 56.449 56.048 0.079 0.000 1.454 55 H CB 1.399 31.186 29.762 0.043 0.000 1.472 55 H HN 0.436 8.862 8.280 0.244 0.000 0.571 56 P HA -0.225 4.400 4.420 0.340 0.000 0.216 56 P C -0.478 176.697 177.300 -0.210 0.000 1.154 56 P CA 1.728 64.823 63.100 -0.009 0.000 0.865 56 P CB 0.303 32.045 31.700 0.070 0.000 0.789 57 Q N -1.554 118.027 119.800 -0.365 0.000 2.678 57 Q HA 0.054 4.347 4.340 -0.079 0.000 0.222 57 Q C -1.236 174.833 176.000 0.116 0.000 1.281 57 Q CA -0.312 55.450 55.803 -0.068 0.000 0.994 57 Q CB -1.158 27.620 28.738 0.066 0.000 1.452 57 Q HN 0.091 7.800 8.270 -0.935 0.000 0.570 58 N N 2.259 120.959 118.700 0.000 0.000 2.397 58 N HA 0.365 5.140 4.740 0.059 0.000 0.291 58 N C -2.149 173.324 175.510 -0.062 0.000 1.065 58 N CA -2.842 50.217 53.050 0.015 0.000 0.884 58 N CB 2.516 41.024 38.487 0.036 0.000 1.551 58 N HN -0.544 7.744 8.380 -0.098 0.033 0.487 59 P HA -0.156 4.229 4.420 -0.058 0.000 0.217 59 P C 0.753 177.993 177.300 -0.099 0.000 1.148 59 P CA 2.263 65.328 63.100 -0.060 0.000 0.828 59 P CB 0.197 31.877 31.700 -0.033 0.000 0.783 60 S N -3.242 112.399 115.700 -0.098 0.000 2.399 60 S HA -0.205 4.185 4.470 -0.134 0.000 0.231 60 S C 1.691 176.189 174.600 -0.169 0.000 1.022 60 S CA 3.277 61.401 58.200 -0.126 0.000 0.983 60 S CB -0.427 62.715 63.200 -0.097 0.000 0.803 60 S HN -0.440 7.965 8.310 -0.070 -0.138 0.480 61 L N 1.046 122.138 121.223 -0.218 0.000 2.095 61 L HA -0.126 4.051 4.340 -0.272 0.000 0.204 61 L C 1.637 178.109 176.870 -0.662 0.000 1.080 61 L CA 2.364 56.973 54.840 -0.385 0.000 0.759 61 L CB -0.744 41.061 42.059 -0.423 0.000 0.914 61 L HN -0.348 7.650 8.230 -0.181 0.124 0.439 62 S N 0.162 115.604 115.700 -0.429 0.000 2.356 62 S HA -0.507 3.812 4.470 -0.251 0.000 0.223 62 S C 2.213 176.728 174.600 -0.142 0.000 1.032 62 S CA 4.081 62.134 58.200 -0.246 0.000 1.005 62 S CB -0.147 63.014 63.200 -0.064 0.000 0.867 62 S HN -0.498 7.631 8.310 -0.301 0.000 0.449 63 Q N 1.198 120.916 119.800 -0.137 0.000 2.170 63 Q HA -0.247 4.365 4.340 -0.016 -0.282 0.203 63 Q C 1.992 177.891 176.000 -0.168 0.000 0.976 63 Q CA 2.528 58.250 55.803 -0.135 0.000 0.858 63 Q CB -0.127 28.471 28.738 -0.235 0.000 0.907 63 Q HN 0.341 8.409 8.270 -0.149 0.112 0.433 64 W N 0.921 121.964 121.300 -0.428 0.000 2.402 64 W HA -0.240 4.242 4.660 -0.298 0.000 0.286 64 W C 1.350 177.756 176.519 -0.189 0.000 1.221 64 W CA 1.783 58.922 57.345 -0.344 0.000 1.257 64 W CB 0.382 29.614 29.460 -0.381 0.000 1.120 64 W HN -0.430 7.544 8.180 -0.136 0.125 0.551 65 F N -1.830 117.939 119.950 -0.302 0.000 2.134 65 F HA -0.493 3.563 4.527 -0.785 0.000 0.299 65 F C 2.285 177.934 175.800 -0.252 0.000 1.097 65 F CA 2.865 60.571 58.000 -0.489 0.000 1.264 65 F CB -1.013 37.720 39.000 -0.445 0.000 1.001 65 F HN -0.369 7.541 8.300 -0.455 0.117 0.479 66 E N -0.816 119.453 120.200 0.115 0.000 2.047 66 E HA -0.392 4.033 4.350 0.124 0.000 0.191 66 E C 2.547 179.218 176.600 0.118 0.000 0.987 66 E CA 2.861 59.349 56.400 0.147 0.000 0.799 66 E CB -0.207 29.629 29.700 0.227 0.000 0.752 66 E HN -0.788 7.564 8.360 0.122 0.080 0.449 67 H N -0.761 118.269 119.070 -0.067 0.000 2.357 67 H HA -0.252 4.313 4.556 0.016 0.000 0.301 67 H C 3.079 178.214 175.328 -0.320 0.000 1.082 67 H CA 2.407 58.430 56.048 -0.042 0.000 1.342 67 H CB 0.381 30.308 29.762 0.274 0.000 1.389 67 H HN 0.166 8.456 8.280 0.298 0.170 0.511 68 Q N -1.277 118.057 119.800 -0.777 0.000 2.226 68 Q HA -0.291 3.492 4.340 -0.929 0.000 0.204 68 Q C 1.057 176.848 176.000 -0.348 0.000 0.975 68 Q CA 2.838 58.054 55.803 -0.978 0.000 0.866 68 Q CB -0.500 27.351 28.738 -1.479 0.000 0.915 68 Q HN 0.527 8.145 8.270 -0.878 0.125 0.440 69 E N -1.114 118.964 120.200 -0.204 0.000 2.268 69 E HA -0.240 4.085 4.350 -0.041 0.000 0.195 69 E C 0.921 177.493 176.600 -0.046 0.000 0.995 69 E CA 1.732 58.095 56.400 -0.061 0.000 0.836 69 E CB 0.119 29.827 29.700 0.013 0.000 0.763 69 E HN -0.691 7.420 8.360 -0.221 0.117 0.491 70 R N -5.171 115.296 120.500 -0.055 0.000 2.437 70 R HA 0.167 4.489 4.340 -0.030 0.000 0.257 70 R C 0.574 176.863 176.300 -0.018 0.000 0.927 70 R CA 0.000 56.079 56.100 -0.035 0.000 1.078 70 R CB 0.795 31.071 30.300 -0.040 0.000 1.161 70 R HN -0.371 7.681 8.270 -0.078 0.171 0.529 71 K N -1.077 119.317 120.400 -0.011 0.000 1.966 71 K HA 0.213 4.569 4.320 0.060 0.000 0.252 71 K C -1.066 175.580 176.600 0.077 0.000 1.033 71 K CA -1.757 54.566 56.287 0.060 0.000 1.000 71 K CB 1.698 34.292 32.500 0.156 0.000 1.778 71 K HN -0.601 7.483 8.250 -0.062 0.129 0.750 72 L N -4.895 116.424 121.223 0.160 0.000 4.137 72 L HA -0.332 4.132 4.340 0.206 0.000 0.421 72 L C 0.766 177.761 176.870 0.209 0.000 1.162 72 L CA 1.153 56.101 54.840 0.180 0.000 0.978 72 L CB -2.618 39.531 42.059 0.150 0.000 1.957 72 L HN 0.485 8.842 8.230 0.212 0.000 0.978 73 H N -3.550 115.552 119.070 0.053 0.000 3.631 73 H HA -0.329 4.247 4.556 0.034 0.000 0.202 73 H C 0.509 175.854 175.328 0.027 0.000 1.029 73 H CA 1.295 57.366 56.048 0.038 0.000 1.208 73 H CB -0.338 29.448 29.762 0.040 0.000 1.124 73 H HN 0.206 8.516 8.280 0.162 0.067 0.329 74 G N -0.706 108.126 108.800 0.053 0.000 2.145 74 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.176 74 G HA3 -0.341 3.594 3.960 -0.041 0.000 0.176 74 G C -1.167 173.771 174.900 0.064 0.000 1.013 74 G CA -0.178 44.931 45.100 0.014 0.000 0.689 74 G HN -0.299 7.929 8.290 0.086 0.114 0.506 75 T N 0.275 114.889 114.554 0.099 0.000 2.791 75 T HA 0.308 4.702 4.350 0.074 0.000 0.288 75 T C -1.443 173.303 174.700 0.075 0.000 0.999 75 T CA -1.065 61.089 62.100 0.090 0.000 0.952 75 T CB 1.088 70.020 68.868 0.107 0.000 0.938 75 T HN -0.481 7.726 8.240 0.117 0.103 0.444 76 L N 3.794 125.054 121.223 0.062 0.000 2.415 76 L HA 0.555 4.940 4.340 0.076 0.000 0.256 76 L C -1.658 175.251 176.870 0.065 0.000 1.010 76 L CA -2.589 52.291 54.840 0.067 0.000 0.826 76 L CB 2.371 44.468 42.059 0.063 0.000 1.405 76 L HN 0.217 8.480 8.230 0.055 0.000 0.410 77 P HA 0.225 4.672 4.420 0.045 0.000 0.293 77 P C -0.951 176.391 177.300 0.071 0.000 1.304 77 P CA -1.068 62.071 63.100 0.064 0.000 0.767 77 P CB 0.725 32.464 31.700 0.066 0.000 1.247 78 K N -0.658 119.772 120.400 0.050 0.000 2.187 78 K HA 0.155 4.491 4.320 0.026 0.000 0.242 78 K C -0.847 175.786 176.600 0.056 0.000 1.179 78 K CA -0.700 55.608 56.287 0.035 0.000 1.097 78 K CB -1.962 30.545 32.500 0.011 0.000 1.634 78 K HN 0.227 8.501 8.250 0.039 0.000 0.335 79 L N 2.693 123.983 121.223 0.112 0.000 2.262 79 L HA 0.139 4.565 4.340 0.142 0.000 0.288 79 L C 0.030 176.912 176.870 0.019 0.000 1.035 79 L CA -0.582 54.372 54.840 0.190 0.000 0.820 79 L CB 0.758 43.077 42.059 0.435 0.000 1.204 79 L HN -0.371 7.897 8.230 0.131 0.040 0.424 80 N N 6.289 124.961 118.700 -0.047 0.000 3.250 80 N HA 0.119 4.641 4.740 -0.362 0.000 0.307 80 N C 0.083 175.473 175.510 -0.200 0.000 1.355 80 N CA -0.107 52.822 53.050 -0.202 0.000 1.192 80 N CB -0.984 37.434 38.487 -0.114 0.000 1.478 80 N HN 0.678 9.070 8.380 0.020 0.000 0.543 81 F N -1.398 118.443 119.950 -0.181 0.000 2.811 81 F HA 0.450 4.911 4.527 -0.110 0.000 0.292 81 F C 0.616 176.235 175.800 -0.302 0.000 1.240 81 F CA -2.516 55.316 58.000 -0.280 0.000 1.422 81 F CB -2.178 36.417 39.000 -0.675 0.000 1.045 81 F HN -0.435 7.343 8.300 -0.753 0.071 0.512 82 G N 1.437 110.063 108.800 -0.290 0.000 2.598 82 G HA2 -0.187 3.612 3.960 -0.269 0.000 0.215 82 G HA3 -0.187 3.642 3.960 -0.219 0.000 0.215 82 G C 0.281 175.136 174.900 -0.074 0.000 1.131 82 G CA 1.052 46.021 45.100 -0.219 0.000 0.785 82 G HN 0.000 7.999 8.290 -0.274 0.128 0.539 83 M N -2.103 117.487 119.600 -0.017 0.000 2.562 83 M HA -0.018 4.469 4.480 0.011 0.000 0.257 83 M C -0.914 175.418 176.300 0.053 0.000 1.099 83 M CA 0.911 56.228 55.300 0.028 0.000 1.099 83 M CB -1.270 31.366 32.600 0.060 0.000 1.427 83 M HN -0.212 8.014 8.290 -0.010 0.058 0.489 84 L N -1.947 119.316 121.223 0.066 0.000 3.076 84 L HA 0.161 4.551 4.340 0.084 0.000 0.173 84 L C 0.096 177.035 176.870 0.116 0.000 1.343 84 L CA 0.316 55.220 54.840 0.106 0.000 0.894 84 L CB 1.452 43.635 42.059 0.206 0.000 1.372 84 L HN -0.568 7.532 8.230 0.047 0.159 0.565 85 R N -2.472 118.116 120.500 0.148 0.000 3.022 85 R HA -0.419 4.080 4.340 0.263 0.000 0.248 85 R C -0.384 176.022 176.300 0.177 0.000 0.874 85 R CA 0.864 57.075 56.100 0.184 0.000 0.626 85 R CB -1.755 28.593 30.300 0.081 0.000 1.255 85 R HN -0.010 8.300 8.270 0.067 0.000 0.496 86 K N -4.708 115.832 120.400 0.233 0.000 3.495 86 K HA -0.366 4.028 4.320 0.123 0.000 0.288 86 K C -0.281 176.370 176.600 0.085 0.000 0.908 86 K CA 1.904 58.273 56.287 0.136 0.000 1.231 86 K CB -1.151 31.416 32.500 0.112 0.000 1.399 86 K HN 0.554 9.033 8.250 0.382 0.000 0.465 87 M N -0.502 119.147 119.600 0.082 0.000 2.686 87 M HA -0.017 4.489 4.480 0.044 0.000 0.216 87 M C -0.079 176.249 176.300 0.046 0.000 1.221 87 M CA 0.743 56.075 55.300 0.053 0.000 0.992 87 M CB 0.127 32.754 32.600 0.044 0.000 1.739 87 M HN -0.735 7.383 8.290 0.099 0.232 0.461 88 G N 0.000 108.827 108.800 0.045 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 88 G CA 0.000 45.110 45.100 0.017 0.000 0.502 88 G HN 0.000 8.197 8.290 0.058 0.128 0.925