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 1stu_1_A DATA FIRST_RESID 1 DATA SEQUENCE PISQVHEIGI KRNMTVHFKV LREEGPAHMK NFITACIVGS IVTEGEGNGK DATA SEQUENCE KVSKKRAAEK MLVELQKL 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 P HA 0.000 4.378 4.420 -0.071 0.000 0.216 1 P C 0.000 177.173 177.300 -0.212 0.000 1.155 1 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 1 P CB 0.000 31.610 31.700 -0.149 0.000 0.726 2 I N 0.021 120.401 120.570 -0.317 0.000 2.235 2 I HA -0.221 3.453 4.170 -0.827 0.000 0.241 2 I C 1.464 177.638 176.117 0.095 0.000 1.085 2 I CA 1.945 63.010 61.300 -0.392 0.000 1.378 2 I CB -0.861 36.909 38.000 -0.383 0.000 1.076 2 I HN -0.061 7.988 8.210 -0.268 0.000 0.415 3 S N -0.168 115.570 115.700 0.065 0.000 2.387 3 S HA -0.435 4.125 4.470 0.149 0.000 0.230 3 S C 1.994 176.655 174.600 0.101 0.000 1.035 3 S CA 3.491 61.749 58.200 0.098 0.000 1.014 3 S CB -0.680 62.528 63.200 0.012 0.000 0.836 3 S HN 0.141 8.435 8.310 -0.026 0.000 0.466 4 Q N -0.015 119.814 119.800 0.048 0.000 2.020 4 Q HA -0.276 4.246 4.340 0.041 -0.157 0.202 4 Q C 2.536 178.577 176.000 0.068 0.000 0.982 4 Q CA 3.125 58.954 55.803 0.044 0.000 0.838 4 Q CB 0.154 28.904 28.738 0.020 0.000 0.899 4 Q HN 0.056 8.321 8.270 0.012 0.012 0.423 5 V N 0.159 120.121 119.914 0.079 0.000 2.214 5 V HA -0.544 3.616 4.120 0.067 0.000 0.247 5 V C 2.044 178.166 176.094 0.046 0.000 1.051 5 V CA 3.653 66.001 62.300 0.081 0.000 1.003 5 V CB -0.937 31.017 31.823 0.218 0.000 0.635 5 V HN -0.719 7.508 8.190 0.062 0.000 0.447 6 H N -1.611 117.540 119.070 0.135 0.000 2.407 6 H HA -0.460 4.123 4.556 0.046 0.000 0.293 6 H C 3.152 178.499 175.328 0.032 0.000 1.122 6 H CA 3.824 59.908 56.048 0.061 0.000 1.232 6 H CB -0.664 29.118 29.762 0.034 0.000 1.361 6 H HN -0.091 8.162 8.280 -0.045 0.000 0.498 7 E N -1.010 119.280 120.200 0.150 0.000 2.007 7 E HA -0.332 4.064 4.350 0.077 0.000 0.194 7 E C 2.512 179.146 176.600 0.058 0.000 0.999 7 E CA 3.082 59.532 56.400 0.082 0.000 0.811 7 E CB 0.200 29.936 29.700 0.060 0.000 0.762 7 E HN -0.309 8.031 8.360 0.163 0.117 0.450 8 I N -4.488 116.111 120.570 0.048 0.000 2.193 8 I HA -0.256 3.931 4.170 0.029 0.000 0.240 8 I C 1.937 178.071 176.117 0.029 0.000 1.084 8 I CA 3.120 64.440 61.300 0.033 0.000 1.365 8 I CB -0.859 37.157 38.000 0.027 0.000 1.064 8 I HN -0.169 8.072 8.210 0.051 0.000 0.410 9 G N -0.087 108.727 108.800 0.023 0.000 2.574 9 G HA2 -0.401 3.563 3.960 0.007 0.000 0.220 9 G HA3 -0.401 3.571 3.960 -0.010 -0.017 0.220 9 G C 1.588 176.506 174.900 0.030 0.000 1.173 9 G CA 2.435 47.542 45.100 0.012 0.000 0.772 9 G HN 0.257 8.468 8.290 0.025 0.093 0.585 10 I N 0.808 121.406 120.570 0.046 0.000 2.406 10 I HA -0.152 4.050 4.170 0.054 0.000 0.249 10 I C 1.545 177.686 176.117 0.040 0.000 1.122 10 I CA 1.222 62.553 61.300 0.053 0.000 1.431 10 I CB -0.546 37.494 38.000 0.068 0.000 1.087 10 I HN -0.490 7.646 8.210 0.056 0.107 0.424 11 K N -2.282 118.141 120.400 0.038 0.000 2.360 11 K HA -0.273 4.064 4.320 0.027 0.000 0.201 11 K C 1.632 178.246 176.600 0.023 0.000 1.046 11 K CA 1.926 58.230 56.287 0.029 0.000 0.945 11 K CB -0.068 32.449 32.500 0.027 0.000 0.750 11 K HN -0.335 7.778 8.250 0.043 0.163 0.464 12 R N -3.379 117.135 120.500 0.023 0.000 2.243 12 R HA 0.091 4.441 4.340 0.016 0.000 0.193 12 R C 0.345 176.656 176.300 0.019 0.000 0.933 12 R CA 0.537 56.648 56.100 0.018 0.000 1.105 12 R CB 1.796 32.105 30.300 0.015 0.000 1.169 12 R HN -0.140 8.092 8.270 0.026 0.054 0.599 13 N N -5.979 112.735 118.700 0.023 0.000 2.458 13 N HA -0.147 4.611 4.740 0.031 0.000 0.335 13 N C -1.662 173.866 175.510 0.030 0.000 1.583 13 N CA 0.727 53.793 53.050 0.026 0.000 3.106 13 N CB 0.988 39.486 38.487 0.018 0.000 1.647 13 N HN 0.090 8.485 8.380 0.025 0.000 1.132 14 M N 2.698 122.312 119.600 0.024 0.000 2.292 14 M HA -0.061 4.489 4.480 0.016 -0.060 0.342 14 M C -1.413 174.915 176.300 0.047 0.000 1.538 14 M CA 0.441 55.753 55.300 0.020 0.000 1.163 14 M CB 0.583 33.184 32.600 0.001 0.000 1.823 14 M HN -0.293 8.009 8.290 0.020 0.000 0.462 15 T N 4.681 119.289 114.554 0.090 0.000 2.829 15 T HA -0.110 4.370 4.350 0.217 0.000 0.293 15 T C -0.934 173.911 174.700 0.242 0.000 0.970 15 T CA -0.544 61.702 62.100 0.244 0.000 1.168 15 T CB -0.248 68.823 68.868 0.340 0.000 0.911 15 T HN 0.109 8.433 8.240 0.062 -0.047 0.535 16 V N 6.771 126.693 119.914 0.013 0.000 2.348 16 V HA 0.281 4.464 4.120 -0.206 -0.187 0.270 16 V C -0.481 175.408 176.094 -0.341 0.000 1.037 16 V CA -0.671 61.488 62.300 -0.235 0.000 0.872 16 V CB 0.303 31.806 31.823 -0.533 0.000 1.002 16 V HN 0.263 8.431 8.190 -0.037 0.000 0.464 17 H N 8.286 127.238 119.070 -0.198 0.000 3.036 17 H HA 0.221 4.920 4.556 0.238 0.000 0.295 17 H C -1.128 174.133 175.328 -0.112 0.000 1.124 17 H CA -1.911 54.139 56.048 0.002 0.000 1.507 17 H CB 1.066 30.834 29.762 0.010 0.000 1.591 17 H HN 0.099 8.335 8.280 -0.073 0.000 0.510 18 F N 4.191 124.220 119.950 0.131 0.000 2.443 18 F HA 0.046 4.747 4.527 0.067 -0.134 0.353 18 F C 0.416 176.277 175.800 0.102 0.000 1.101 18 F CA 1.001 59.056 58.000 0.093 0.000 1.226 18 F CB 0.931 39.984 39.000 0.087 0.000 1.140 18 F HN 0.380 9.012 8.300 0.554 0.000 0.557 19 K N 4.797 125.327 120.400 0.217 0.000 2.656 19 K HA 0.272 4.695 4.320 0.171 0.000 0.253 19 K C -1.776 174.912 176.600 0.147 0.000 1.002 19 K CA -1.038 55.345 56.287 0.160 0.000 0.880 19 K CB 2.151 34.714 32.500 0.105 0.000 1.232 19 K HN 0.471 8.826 8.250 0.174 0.000 0.456 20 V N 4.979 124.989 119.914 0.159 0.000 2.439 20 V HA -0.152 4.073 4.120 0.174 0.000 0.271 20 V C 0.550 176.723 176.094 0.131 0.000 1.040 20 V CA 0.676 63.078 62.300 0.169 0.000 1.002 20 V CB -0.671 31.277 31.823 0.208 0.000 1.000 20 V HN 0.496 8.781 8.190 0.158 0.000 0.477 21 L N 2.565 123.847 121.223 0.099 0.000 2.959 21 L HA 0.427 4.801 4.340 0.057 0.000 0.259 21 L C -0.225 176.655 176.870 0.016 0.000 1.185 21 L CA -0.551 54.321 54.840 0.054 0.000 0.998 21 L CB 0.344 42.424 42.059 0.035 0.000 1.337 21 L HN 0.036 8.328 8.230 0.102 0.000 0.555 22 R N -0.462 120.043 120.500 0.009 0.000 2.855 22 R HA 0.150 4.414 4.340 -0.126 0.000 0.266 22 R C -1.931 174.128 176.300 -0.403 0.000 1.034 22 R CA -0.808 55.218 56.100 -0.124 0.000 0.944 22 R CB 3.632 33.879 30.300 -0.088 0.000 1.219 22 R HN -0.666 7.598 8.270 0.081 0.055 0.474 23 E N -2.581 117.189 120.200 -0.715 0.000 3.957 23 E HA 0.161 2.071 4.350 -4.066 0.000 0.172 23 E C -1.589 174.412 176.600 -0.998 0.000 1.032 23 E CA -0.247 55.068 56.400 -1.809 0.000 1.491 23 E CB 0.838 29.884 29.700 -1.089 0.000 1.151 23 E HN 0.342 8.433 8.360 -0.448 0.000 0.410 24 E N -2.914 116.956 120.200 -0.551 0.000 2.185 24 E HA 0.111 4.364 4.350 -0.162 0.000 0.249 24 E C -2.272 174.270 176.600 -0.096 0.000 1.408 24 E CA -0.587 55.678 56.400 -0.224 0.000 0.937 24 E CB 1.139 30.739 29.700 -0.168 0.000 1.581 24 E HN -0.439 7.628 8.360 -0.489 0.000 0.498 25 G N -2.292 106.492 108.800 -0.026 0.000 3.195 25 G HA2 0.449 4.414 3.960 0.007 0.000 0.217 25 G HA3 0.449 4.449 3.960 0.066 0.000 0.217 25 G C -1.507 173.405 174.900 0.020 0.000 1.166 25 G CA -0.530 44.583 45.100 0.022 0.000 0.812 25 G HN 0.006 8.283 8.290 -0.021 0.000 0.617 26 P HA -0.139 4.278 4.420 -0.005 0.000 0.212 26 P C -0.755 176.484 177.300 -0.101 0.000 1.180 26 P CA 1.267 64.375 63.100 0.014 0.000 0.906 26 P CB 0.471 32.236 31.700 0.108 0.000 0.782 27 A N -4.177 118.518 122.820 -0.207 0.000 3.009 27 A HA 0.014 4.234 4.320 -0.166 0.000 0.198 27 A C -1.768 175.584 177.584 -0.387 0.000 1.289 27 A CA -0.157 51.666 52.037 -0.357 0.000 1.343 27 A CB -0.700 18.028 19.000 -0.454 0.000 1.180 27 A HN -0.329 7.826 8.150 0.009 0.000 0.689 28 H N -5.093 113.977 119.070 -0.000 0.000 6.284 28 H HA 0.238 4.799 4.556 0.008 0.000 0.891 28 H C -1.734 173.602 175.328 0.013 0.000 1.981 28 H CA -0.444 55.608 56.048 0.007 0.000 1.405 28 H CB -0.463 29.303 29.762 0.006 0.000 4.675 28 H HN -0.003 8.426 8.280 0.248 0.000 0.692 29 M N 1.220 120.921 119.600 0.169 0.000 2.581 29 M HA -0.015 4.508 4.480 0.071 0.000 0.154 29 M C -2.236 174.123 176.300 0.099 0.000 0.870 29 M CA 0.371 55.730 55.300 0.098 0.000 0.692 29 M CB 2.616 35.259 32.600 0.071 0.000 2.653 29 M HN -0.249 8.128 8.290 0.144 0.000 0.370 30 K N 3.528 123.995 120.400 0.111 0.000 2.021 30 K HA -0.191 4.208 4.320 0.131 0.000 0.238 30 K C -1.573 175.171 176.600 0.241 0.000 1.149 30 K CA 0.200 56.589 56.287 0.171 0.000 1.105 30 K CB -1.177 31.443 32.500 0.200 0.000 1.246 30 K HN 0.382 8.691 8.250 0.098 0.000 0.307 31 N N 1.684 120.496 118.700 0.187 0.000 2.354 31 N HA 0.302 5.352 4.740 0.294 -0.134 0.287 31 N C -1.681 173.975 175.510 0.243 0.000 1.016 31 N CA -1.354 51.836 53.050 0.234 0.000 0.871 31 N CB 2.335 40.894 38.487 0.120 0.000 1.299 31 N HN -0.161 8.256 8.380 0.089 0.016 0.482 32 F N 1.549 121.517 119.950 0.030 0.000 2.410 32 F HA 0.218 4.764 4.527 0.031 0.000 0.349 32 F C -0.863 174.960 175.800 0.038 0.000 1.117 32 F CA -1.204 56.816 58.000 0.033 0.000 1.104 32 F CB 1.879 40.900 39.000 0.034 0.000 1.122 32 F HN 0.370 9.022 8.300 0.586 0.000 0.483 33 I N 4.538 125.187 120.570 0.132 0.000 2.278 33 I HA -0.027 4.344 4.170 0.111 -0.134 0.296 33 I C -0.860 175.332 176.117 0.125 0.000 1.121 33 I CA -1.051 60.311 61.300 0.103 0.000 1.267 33 I CB -0.797 37.230 38.000 0.045 0.000 1.447 33 I HN 0.606 8.838 8.210 0.037 0.000 0.509 34 T N 11.091 125.738 114.554 0.156 0.000 2.729 34 T HA 0.050 4.503 4.350 0.171 0.000 0.296 34 T C -1.050 173.724 174.700 0.122 0.000 0.928 34 T CA 0.595 62.798 62.100 0.173 0.000 1.045 34 T CB 0.492 69.496 68.868 0.226 0.000 0.902 34 T HN 0.265 8.523 8.240 0.161 0.079 0.500 35 A N 8.226 131.095 122.820 0.082 0.000 2.350 35 A HA 0.329 4.647 4.320 -0.004 0.000 0.293 35 A C -1.259 176.278 177.584 -0.078 0.000 1.231 35 A CA -1.423 50.618 52.037 0.007 0.000 0.883 35 A CB 0.128 19.131 19.000 0.005 0.000 1.133 35 A HN 0.602 8.809 8.150 0.096 0.000 0.533 36 C N 4.389 123.563 119.300 -0.211 0.000 2.271 36 C HA 0.466 4.674 4.460 -0.690 -0.162 0.323 36 C C -0.554 174.201 174.990 -0.391 0.000 1.245 36 C CA -2.420 56.232 59.018 -0.610 0.000 1.548 36 C CB 0.731 27.791 27.740 -1.133 0.000 2.214 36 C HN 0.270 8.375 8.230 -0.142 0.040 0.477 37 I N 5.751 126.153 120.570 -0.279 0.000 2.529 37 I HA -0.024 4.062 4.170 -0.140 0.000 0.284 37 I C -2.011 174.031 176.117 -0.125 0.000 1.082 37 I CA -0.849 60.359 61.300 -0.152 0.000 1.406 37 I CB 1.277 39.202 38.000 -0.125 0.000 1.405 37 I HN 0.311 8.263 8.210 -0.255 0.105 0.548 38 V N 8.393 128.249 119.914 -0.097 0.000 2.876 38 V HA 0.580 4.904 4.120 -0.042 -0.230 0.312 38 V C 0.136 176.209 176.094 -0.034 0.000 1.085 38 V CA -2.469 59.795 62.300 -0.061 0.000 0.945 38 V CB 3.693 35.469 31.823 -0.077 0.000 1.017 38 V HN 0.301 8.433 8.190 -0.096 0.000 0.428 39 G N 7.453 116.248 108.800 -0.008 0.000 2.699 39 G HA2 -0.307 3.844 3.960 0.009 0.000 0.347 39 G HA3 -0.307 3.646 3.960 -0.011 0.000 0.347 39 G C -0.282 174.604 174.900 -0.024 0.000 1.225 39 G CA 1.904 47.000 45.100 -0.006 0.000 0.973 39 G HN 0.286 8.502 8.290 0.005 0.077 0.551 40 S N 2.367 118.048 115.700 -0.032 0.000 2.603 40 S HA 0.100 4.536 4.470 -0.057 0.000 0.232 40 S C -1.220 173.350 174.600 -0.050 0.000 1.016 40 S CA -0.081 58.093 58.200 -0.044 0.000 0.976 40 S CB 1.563 64.745 63.200 -0.031 0.000 0.921 40 S HN 0.053 8.347 8.310 -0.026 0.000 0.516 41 I N 0.640 121.181 120.570 -0.048 0.000 2.740 41 I HA 0.160 4.302 4.170 -0.048 0.000 0.303 41 I C -1.837 174.244 176.117 -0.061 0.000 1.044 41 I CA -1.115 60.156 61.300 -0.048 0.000 1.064 41 I CB 3.076 41.055 38.000 -0.036 0.000 1.249 41 I HN -0.248 7.884 8.210 -0.044 0.052 0.433 42 V N 1.459 121.336 119.914 -0.061 0.000 3.036 42 V HA 0.083 4.147 4.120 -0.093 0.000 0.308 42 V C -0.127 175.928 176.094 -0.066 0.000 1.070 42 V CA -1.126 61.130 62.300 -0.073 0.000 1.056 42 V CB 0.637 32.422 31.823 -0.064 0.000 1.084 42 V HN 0.189 8.348 8.190 -0.051 0.000 0.471 43 T N 5.224 119.727 114.554 -0.085 0.000 3.262 43 T HA 0.238 4.562 4.350 -0.043 0.000 0.336 43 T C -0.746 173.915 174.700 -0.065 0.000 0.911 43 T CA -0.615 61.445 62.100 -0.066 0.000 1.154 43 T CB 0.680 69.506 68.868 -0.071 0.000 1.007 43 T HN 0.290 8.360 8.240 -0.114 0.101 0.488 44 E N 5.667 125.848 120.200 -0.031 0.000 2.869 44 E HA 0.374 4.953 4.350 -0.010 -0.235 0.258 44 E C -0.623 175.995 176.600 0.030 0.000 1.354 44 E CA -0.780 55.620 56.400 0.000 0.000 1.065 44 E CB 1.746 31.454 29.700 0.014 0.000 1.215 44 E HN 0.031 8.377 8.360 -0.025 0.000 0.659 45 G N -3.888 104.950 108.800 0.063 0.000 2.505 45 G HA2 0.095 4.088 3.960 0.055 0.000 0.292 45 G HA3 0.095 4.106 3.960 0.086 0.000 0.292 45 G C -2.811 172.144 174.900 0.092 0.000 1.332 45 G CA -0.020 45.125 45.100 0.074 0.000 1.286 45 G HN -0.443 7.802 8.290 0.075 0.090 0.606 46 E N 4.870 125.117 120.200 0.079 0.000 1.865 46 E HA 0.194 4.770 4.350 0.122 -0.152 0.269 46 E C 0.098 176.760 176.600 0.104 0.000 1.177 46 E CA -0.870 55.588 56.400 0.097 0.000 0.932 46 E CB -1.173 28.571 29.700 0.073 0.000 1.066 46 E HN 0.237 8.634 8.360 0.062 0.000 0.405 47 G N 2.574 111.449 108.800 0.125 0.000 2.349 47 G HA2 -0.040 3.962 3.960 0.070 0.000 0.281 47 G HA3 -0.040 3.965 3.960 0.076 0.000 0.281 47 G C -1.442 173.525 174.900 0.112 0.000 1.182 47 G CA -0.857 44.298 45.100 0.093 0.000 0.899 47 G HN 0.104 8.484 8.290 0.151 0.000 0.455 48 N N 5.380 124.130 118.700 0.083 0.000 2.412 48 N HA -0.477 4.605 4.740 0.138 -0.259 0.279 48 N C -0.093 175.456 175.510 0.066 0.000 1.287 48 N CA 1.142 54.248 53.050 0.093 0.000 0.948 48 N CB 0.180 38.701 38.487 0.057 0.000 1.255 48 N HN 0.264 8.682 8.380 0.062 0.000 0.485 49 G N 4.773 113.633 108.800 0.099 0.000 2.353 49 G HA2 -0.240 3.721 3.960 0.001 0.000 0.424 49 G HA3 -0.240 3.675 3.960 -0.076 0.000 0.424 49 G C -1.834 172.805 174.900 -0.434 0.000 1.320 49 G CA -0.237 44.829 45.100 -0.056 0.000 0.995 49 G HN -0.171 8.269 8.290 0.250 0.000 0.580 50 K N -1.416 118.617 120.400 -0.611 0.000 2.141 50 K HA -0.062 2.818 4.320 -2.399 0.000 0.202 50 K C 0.422 176.686 176.600 -0.560 0.000 1.045 50 K CA 1.687 57.309 56.287 -1.109 0.000 0.971 50 K CB 0.482 32.569 32.500 -0.689 0.000 0.795 50 K HN 0.148 8.193 8.250 -0.342 0.000 0.459 51 K N -0.601 119.613 120.400 -0.309 0.000 2.459 51 K HA -0.027 4.186 4.320 -0.179 0.000 0.193 51 K C 1.306 177.819 176.600 -0.146 0.000 1.030 51 K CA 1.390 57.565 56.287 -0.186 0.000 1.026 51 K CB -0.160 32.264 32.500 -0.127 0.000 0.809 51 K HN -0.240 7.848 8.250 -0.270 0.000 0.504 52 V N -0.485 119.339 119.914 -0.149 0.000 2.535 52 V HA -0.185 3.893 4.120 -0.069 0.000 0.246 52 V C 1.064 177.127 176.094 -0.051 0.000 1.045 52 V CA 1.348 63.599 62.300 -0.081 0.000 1.058 52 V CB 0.069 31.860 31.823 -0.053 0.000 0.689 52 V HN -0.372 7.643 8.190 -0.201 0.055 0.461 53 S N -0.684 114.980 115.700 -0.060 0.000 2.434 53 S HA -0.467 4.143 4.470 0.098 -0.082 0.243 53 S C 1.764 176.397 174.600 0.055 0.000 1.045 53 S CA 3.210 61.437 58.200 0.046 0.000 1.019 53 S CB -0.508 62.748 63.200 0.094 0.000 0.811 53 S HN -0.336 7.884 8.310 -0.150 0.000 0.485 54 K N -0.579 119.813 120.400 -0.013 0.000 2.044 54 K HA -0.208 4.110 4.320 -0.003 0.000 0.204 54 K C 1.733 178.282 176.600 -0.084 0.000 1.049 54 K CA 3.109 59.359 56.287 -0.062 0.000 0.945 54 K CB -0.110 32.309 32.500 -0.135 0.000 0.724 54 K HN -0.363 7.810 8.250 -0.056 0.044 0.440 55 K N -0.432 119.928 120.400 -0.067 0.000 2.097 55 K HA -0.315 3.958 4.320 -0.078 0.000 0.206 55 K C 2.740 179.346 176.600 0.009 0.000 1.049 55 K CA 3.188 59.447 56.287 -0.048 0.000 0.933 55 K CB -0.175 32.300 32.500 -0.041 0.000 0.717 55 K HN -0.206 7.936 8.250 -0.067 0.068 0.442 56 R N -1.552 118.968 120.500 0.033 0.000 2.075 56 R HA -0.196 4.173 4.340 0.048 0.000 0.226 56 R C 2.090 178.454 176.300 0.107 0.000 1.114 56 R CA 2.312 58.448 56.100 0.061 0.000 0.972 56 R CB -0.400 29.936 30.300 0.061 0.000 0.869 56 R HN -0.057 8.213 8.270 0.022 0.013 0.437 57 A N -0.301 122.614 122.820 0.159 0.000 1.858 57 A HA -0.281 4.139 4.320 0.166 0.000 0.216 57 A C 1.704 179.503 177.584 0.359 0.000 1.190 57 A CA 3.314 55.502 52.037 0.252 0.000 0.617 57 A CB -0.762 18.464 19.000 0.376 0.000 0.827 57 A HN -0.205 7.920 8.150 0.137 0.107 0.443 58 A N -1.781 121.329 122.820 0.483 0.000 1.845 58 A HA -0.443 4.364 4.320 0.811 0.000 0.215 58 A C 1.914 179.620 177.584 0.203 0.000 1.195 58 A CA 3.115 55.437 52.037 0.475 0.000 0.616 58 A CB -0.750 18.301 19.000 0.086 0.000 0.832 58 A HN -0.030 8.311 8.150 0.318 0.000 0.443 59 E N -1.828 118.438 120.200 0.110 0.000 2.114 59 E HA -0.458 3.925 4.350 0.056 0.000 0.199 59 E C 2.728 179.368 176.600 0.067 0.000 1.008 59 E CA 3.244 59.684 56.400 0.066 0.000 0.810 59 E CB -0.359 29.366 29.700 0.042 0.000 0.739 59 E HN -0.391 8.021 8.360 0.086 0.000 0.456 60 K N -1.972 118.474 120.400 0.077 0.000 2.063 60 K HA -0.256 4.088 4.320 0.040 0.000 0.208 60 K C 2.500 179.126 176.600 0.042 0.000 1.048 60 K CA 2.596 58.915 56.287 0.054 0.000 0.928 60 K CB -0.254 32.281 32.500 0.057 0.000 0.713 60 K HN -0.268 8.037 8.250 0.096 0.003 0.442 61 M N 0.690 120.324 119.600 0.057 0.000 2.101 61 M HA -0.393 4.077 4.480 -0.016 0.000 0.259 61 M C 1.568 177.883 176.300 0.025 0.000 1.083 61 M CA 4.150 59.459 55.300 0.016 0.000 1.114 61 M CB -0.008 32.589 32.600 -0.005 0.000 1.281 61 M HN -0.269 7.986 8.290 0.104 0.097 0.422 62 L N -2.003 119.252 121.223 0.053 0.000 1.963 62 L HA -0.523 3.834 4.340 0.028 0.000 0.220 62 L C 2.438 179.323 176.870 0.026 0.000 1.076 62 L CA 3.325 58.188 54.840 0.038 0.000 0.772 62 L CB -1.295 40.793 42.059 0.048 0.000 0.892 62 L HN -0.151 8.134 8.230 0.093 0.000 0.435 63 V N -2.407 117.525 119.914 0.029 0.000 2.363 63 V HA -0.579 3.551 4.120 0.018 0.000 0.254 63 V C 2.650 178.753 176.094 0.014 0.000 1.074 63 V CA 4.079 66.391 62.300 0.021 0.000 1.069 63 V CB -0.612 31.224 31.823 0.023 0.000 0.659 63 V HN -0.159 8.054 8.190 0.038 0.000 0.455 64 E N -0.738 119.470 120.200 0.013 0.000 2.023 64 E HA -0.189 4.164 4.350 0.005 0.000 0.196 64 E C 1.790 178.391 176.600 0.002 0.000 1.003 64 E CA 2.999 59.402 56.400 0.005 0.000 0.809 64 E CB 0.107 29.806 29.700 -0.002 0.000 0.755 64 E HN -0.337 7.814 8.360 0.019 0.220 0.449 65 L N -7.162 114.061 121.223 0.001 0.000 2.965 65 L HA 0.314 4.654 4.340 0.000 0.000 0.254 65 L C 0.406 177.279 176.870 0.005 0.000 1.220 65 L CA 0.229 55.069 54.840 0.001 0.000 1.023 65 L CB -1.823 40.233 42.059 -0.004 0.000 1.355 65 L HN -0.343 7.888 8.230 0.002 0.000 0.545 66 Q N -0.755 119.050 119.800 0.008 0.000 2.353 66 Q HA 0.072 4.418 4.340 0.009 0.000 0.240 66 Q C 0.912 176.917 176.000 0.008 0.000 0.868 66 Q CA 0.472 56.281 55.803 0.010 0.000 0.944 66 Q CB 1.190 29.936 28.738 0.014 0.000 1.104 66 Q HN 0.342 8.435 8.270 0.009 0.183 0.531 67 K N -1.658 118.747 120.400 0.008 0.000 2.276 67 K HA 0.000 4.324 4.320 0.007 0.000 0.198 67 K C -0.201 176.402 176.600 0.005 0.000 1.052 67 K CA 0.606 56.897 56.287 0.006 0.000 0.984 67 K CB 1.019 33.523 32.500 0.007 0.000 0.836 67 K HN -0.499 7.755 8.250 0.008 0.000 0.490 68 L N 0.000 121.225 121.223 0.004 0.000 0.000 68 L HA 0.000 4.342 4.340 0.003 0.000 0.000 68 L CA 0.000 54.842 54.840 0.003 0.000 0.000 68 L CB 0.000 42.060 42.059 0.002 0.000 0.000 68 L HN 0.000 8.233 8.230 0.004 0.000 0.000