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 1poh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.416 176.300 0.193 0.000 1.140 1 M CA 0.000 55.358 55.300 0.096 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 F N 2.893 122.831 119.950 -0.021 0.000 2.591 2 F HA 0.757 5.287 4.527 0.004 0.000 0.309 2 F C -1.633 174.154 175.800 -0.022 0.000 1.098 2 F CA 0.051 58.038 58.000 -0.022 0.000 0.937 2 F CB 1.919 40.901 39.000 -0.030 0.000 1.250 2 F HN 0.754 9.054 8.300 -0.000 0.000 0.447 3 Q N 4.528 123.850 119.800 -0.797 0.000 2.482 3 Q HA 0.625 4.967 4.340 0.004 0.000 0.286 3 Q C -2.164 173.475 176.000 -0.601 0.000 1.007 3 Q CA -1.193 54.296 55.803 -0.523 0.000 0.801 3 Q CB 3.133 31.721 28.738 -0.249 0.000 1.455 3 Q HN 0.628 8.898 8.270 -0.000 0.000 0.398 4 Q N 0.613 120.194 119.800 -0.366 0.000 2.391 4 Q HA 0.383 4.726 4.340 0.004 0.000 0.279 4 Q C -1.506 174.416 176.000 -0.129 0.000 1.028 4 Q CA -0.567 55.090 55.803 -0.244 0.000 0.836 4 Q CB 2.931 31.542 28.738 -0.212 0.000 1.414 4 Q HN 0.741 9.011 8.270 -0.000 0.000 0.397 5 E N 0.389 120.536 120.200 -0.089 0.000 2.248 5 E HA 0.637 4.989 4.350 0.004 0.000 0.272 5 E C -1.207 175.369 176.600 -0.040 0.000 1.008 5 E CA -0.589 55.776 56.400 -0.058 0.000 0.856 5 E CB 2.069 31.741 29.700 -0.047 0.000 1.120 5 E HN 0.240 8.600 8.360 -0.000 0.000 0.397 6 V N 1.873 121.768 119.914 -0.033 0.000 3.012 6 V HA 0.399 4.522 4.120 0.004 0.000 0.307 6 V C -1.185 174.892 176.094 -0.029 0.000 1.166 6 V CA -0.403 61.883 62.300 -0.023 0.000 0.974 6 V CB 2.546 34.363 31.823 -0.010 0.000 1.040 6 V HN 0.706 8.896 8.190 -0.000 0.000 0.428 7 T N 6.919 121.460 114.554 -0.023 0.000 2.837 7 T HA 0.562 4.915 4.350 0.004 0.000 0.285 7 T C -0.062 174.622 174.700 -0.027 0.000 0.984 7 T CA -0.052 62.033 62.100 -0.024 0.000 1.049 7 T CB 0.912 69.770 68.868 -0.017 0.000 0.947 7 T HN 0.527 8.767 8.240 -0.000 0.000 0.472 8 I N 3.643 124.193 120.570 -0.034 0.000 2.322 8 I HA 0.147 4.320 4.170 0.004 0.000 0.292 8 I C 1.595 177.701 176.117 -0.017 0.000 1.060 8 I CA -0.192 61.086 61.300 -0.037 0.000 1.309 8 I CB 1.103 39.071 38.000 -0.053 0.000 1.415 8 I HN 0.818 9.028 8.210 -0.000 0.000 0.492 9 T N 1.816 116.365 114.554 -0.008 0.000 3.054 9 T HA 0.315 4.668 4.350 0.004 0.000 0.255 9 T C 0.747 175.455 174.700 0.014 0.000 1.035 9 T CA -0.292 61.809 62.100 0.002 0.000 0.941 9 T CB 0.296 69.166 68.868 0.003 0.000 1.026 9 T HN 0.513 8.753 8.240 -0.000 0.000 0.533 10 A N 2.882 125.716 122.820 0.024 0.000 2.425 10 A HA 0.532 4.854 4.320 0.004 0.000 0.249 10 A C -0.943 176.675 177.584 0.056 0.000 1.084 10 A CA -1.335 50.734 52.037 0.054 0.000 0.781 10 A CB 0.278 19.327 19.000 0.082 0.000 1.019 10 A HN 0.136 8.286 8.150 -0.000 0.000 0.490 11 P HA -0.170 4.250 4.420 -0.000 0.000 0.216 11 P C 0.469 177.777 177.300 0.014 0.000 1.157 11 P CA 1.862 64.972 63.100 0.016 0.000 0.880 11 P CB -0.011 31.685 31.700 -0.006 0.000 0.791 12 N N -1.174 117.545 118.700 0.032 0.000 2.320 12 N HA 0.289 5.032 4.740 0.004 0.000 0.237 12 N C 0.788 176.387 175.510 0.149 0.000 1.129 12 N CA 0.120 53.189 53.050 0.032 0.000 0.854 12 N CB 0.179 38.577 38.487 -0.148 0.000 1.083 12 N HN 0.070 8.450 8.380 -0.000 0.000 0.504 13 G N 1.320 110.190 108.800 0.116 0.000 2.575 13 G HA2 -0.329 3.633 3.960 0.004 0.000 0.267 13 G HA3 -0.329 3.633 3.960 0.004 0.000 0.267 13 G C -0.183 174.767 174.900 0.084 0.000 1.264 13 G CA -0.479 44.663 45.100 0.070 0.000 0.935 13 G HN 0.273 8.563 8.290 -0.000 0.000 0.568 14 L N 2.550 123.762 121.223 -0.018 0.000 2.391 14 L HA 0.460 4.802 4.340 0.004 0.000 0.249 14 L C 1.455 178.276 176.870 -0.082 0.000 1.308 14 L CA 0.195 54.966 54.840 -0.115 0.000 1.209 14 L CB -1.296 40.662 42.059 -0.169 0.000 1.401 14 L HN 0.746 8.976 8.230 -0.000 0.000 0.416 15 H N -1.251 117.810 119.070 -0.015 0.000 2.465 15 H HA 0.244 4.802 4.556 0.003 0.000 0.367 15 H C 1.328 176.663 175.328 0.011 0.000 1.737 15 H CA -0.136 55.912 56.048 -0.001 0.000 1.447 15 H CB -0.172 29.591 29.762 0.003 0.000 1.620 15 H HN 0.336 8.616 8.280 -0.000 0.000 0.587 16 T N -0.827 113.811 114.554 0.140 0.000 2.565 16 T HA -0.333 4.019 4.350 0.004 0.000 0.265 16 T C 1.917 176.631 174.700 0.025 0.000 1.082 16 T CA 2.126 64.270 62.100 0.074 0.000 1.173 16 T CB -0.407 68.517 68.868 0.094 0.000 0.864 16 T HN 0.648 8.888 8.240 -0.000 0.000 0.425 17 R N 1.565 122.091 120.500 0.043 0.000 2.073 17 R HA -0.079 4.263 4.340 0.004 0.000 0.234 17 R C -0.553 175.719 176.300 -0.048 0.000 1.134 17 R CA 1.569 57.675 56.100 0.011 0.000 0.952 17 R CB -1.075 29.256 30.300 0.052 0.000 0.850 17 R HN 0.369 8.639 8.270 -0.000 0.000 0.433 18 P HA -0.068 4.352 4.420 -0.000 0.000 0.219 18 P C 0.838 178.114 177.300 -0.040 0.000 1.150 18 P CA 1.798 64.816 63.100 -0.137 0.000 0.814 18 P CB -0.040 31.477 31.700 -0.305 0.000 0.787 19 A N 0.566 123.348 122.820 -0.064 0.000 1.930 19 A HA 0.004 4.326 4.320 0.004 0.000 0.217 19 A C 2.462 180.095 177.584 0.081 0.000 1.175 19 A CA 1.948 53.992 52.037 0.012 0.000 0.627 19 A CB -1.437 17.550 19.000 -0.021 0.000 0.815 19 A HN 0.229 8.379 8.150 -0.000 0.000 0.443 20 A N -0.669 122.175 122.820 0.041 0.000 1.929 20 A HA -0.146 4.177 4.320 0.004 0.000 0.216 20 A C 2.098 179.707 177.584 0.042 0.000 1.176 20 A CA 1.530 53.587 52.037 0.033 0.000 0.628 20 A CB -0.486 18.523 19.000 0.016 0.000 0.816 20 A HN 0.625 8.775 8.150 -0.000 0.000 0.444 21 Q N -1.690 118.140 119.800 0.049 0.000 2.119 21 Q HA -0.121 4.222 4.340 0.004 0.000 0.201 21 Q C 1.857 177.902 176.000 0.076 0.000 0.972 21 Q CA 1.549 57.380 55.803 0.046 0.000 0.847 21 Q CB -0.326 28.436 28.738 0.041 0.000 0.903 21 Q HN 0.745 9.015 8.270 -0.000 0.000 0.433 22 F N 0.676 120.618 119.950 -0.013 0.000 2.095 22 F HA -0.239 4.290 4.527 0.004 0.000 0.298 22 F C 1.936 177.747 175.800 0.019 0.000 1.104 22 F CA 1.165 59.168 58.000 0.007 0.000 1.232 22 F CB -0.200 38.794 39.000 -0.009 0.000 0.987 22 F HN -0.190 8.110 8.300 -0.000 0.000 0.475 23 V N 0.634 120.611 119.914 0.104 0.000 2.343 23 V HA -0.334 3.788 4.120 0.004 0.000 0.247 23 V C 2.430 178.483 176.094 -0.069 0.000 1.051 23 V CA 2.375 64.682 62.300 0.011 0.000 1.036 23 V CB -0.796 31.053 31.823 0.043 0.000 0.654 23 V HN 0.326 8.516 8.190 -0.000 0.000 0.451 24 K N 0.158 120.527 120.400 -0.051 0.000 2.097 24 K HA -0.233 4.090 4.320 0.004 0.000 0.206 24 K C 2.192 178.735 176.600 -0.096 0.000 1.049 24 K CA 1.890 58.138 56.287 -0.065 0.000 0.933 24 K CB -0.138 32.335 32.500 -0.044 0.000 0.717 24 K HN 0.573 8.823 8.250 -0.000 0.000 0.442 25 E N -0.377 119.758 120.200 -0.108 0.000 2.107 25 E HA -0.151 4.201 4.350 0.004 0.000 0.191 25 E C 1.747 178.305 176.600 -0.071 0.000 0.982 25 E CA 0.917 57.253 56.400 -0.107 0.000 0.809 25 E CB -0.115 29.544 29.700 -0.069 0.000 0.756 25 E HN 0.413 8.773 8.360 -0.000 0.000 0.459 26 A N 1.598 124.329 122.820 -0.148 0.000 1.908 26 A HA -0.219 4.104 4.320 0.004 0.000 0.218 26 A C 1.978 179.596 177.584 0.057 0.000 1.181 26 A CA 1.725 53.742 52.037 -0.033 0.000 0.627 26 A CB -0.434 18.430 19.000 -0.227 0.000 0.818 26 A HN 0.172 8.322 8.150 -0.000 0.000 0.445 27 K N -0.589 119.786 120.400 -0.041 0.000 2.442 27 K HA -0.079 4.244 4.320 0.004 0.000 0.198 27 K C 1.714 178.251 176.600 -0.106 0.000 1.044 27 K CA 0.749 57.006 56.287 -0.050 0.000 0.948 27 K CB -0.309 32.153 32.500 -0.064 0.000 0.762 27 K HN 0.488 8.738 8.250 -0.000 0.000 0.472 28 G N 0.696 109.362 108.800 -0.224 0.000 2.650 28 G HA2 -0.034 3.929 3.960 0.004 0.000 0.214 28 G HA3 -0.034 3.929 3.960 0.004 0.000 0.214 28 G C 0.127 174.699 174.900 -0.547 0.000 1.136 28 G CA -0.054 44.800 45.100 -0.410 0.000 0.789 28 G HN 0.024 8.314 8.290 -0.000 0.000 0.536 29 F N 0.256 120.154 119.950 -0.085 0.000 2.425 29 F HA 0.352 4.881 4.527 0.004 0.000 0.331 29 F C 1.798 177.563 175.800 -0.059 0.000 1.085 29 F CA -0.440 57.512 58.000 -0.080 0.000 1.028 29 F CB 1.780 40.727 39.000 -0.088 0.000 1.177 29 F HN -0.021 8.279 8.300 -0.000 0.000 0.487 30 T N -2.490 112.144 114.554 0.133 0.000 2.985 30 T HA -0.015 4.337 4.350 0.004 0.000 0.266 30 T C 0.895 175.634 174.700 0.065 0.000 1.076 30 T CA 0.306 62.445 62.100 0.064 0.000 1.135 30 T CB -0.348 68.539 68.868 0.032 0.000 0.890 30 T HN 0.369 8.609 8.240 -0.000 0.000 0.480 31 S N 2.721 118.468 115.700 0.079 0.000 2.569 31 S HA 0.230 4.703 4.470 0.004 0.000 0.274 31 S C 0.218 174.842 174.600 0.039 0.000 1.353 31 S CA -0.501 57.726 58.200 0.044 0.000 1.023 31 S CB 0.408 63.621 63.200 0.022 0.000 0.876 31 S HN 0.751 9.061 8.310 -0.000 0.000 0.540 32 E N 1.410 121.626 120.200 0.027 0.000 2.259 32 E HA 0.372 4.725 4.350 0.004 0.000 0.281 32 E C -1.001 175.610 176.600 0.020 0.000 1.037 32 E CA -0.007 56.407 56.400 0.024 0.000 0.854 32 E CB -0.016 29.696 29.700 0.021 0.000 1.051 32 E HN 0.447 8.807 8.360 -0.000 0.000 0.409 33 I N 3.397 123.979 120.570 0.022 0.000 2.545 33 I HA 0.366 4.539 4.170 0.004 0.000 0.292 33 I C -0.429 175.709 176.117 0.036 0.000 1.040 33 I CA -0.765 60.545 61.300 0.017 0.000 1.068 33 I CB 2.504 40.507 38.000 0.004 0.000 1.251 33 I HN 0.444 8.654 8.210 -0.000 0.000 0.424 34 T N 4.672 119.247 114.554 0.034 0.000 2.863 34 T HA 0.546 4.899 4.350 0.004 0.000 0.285 34 T C -0.539 174.191 174.700 0.050 0.000 1.009 34 T CA -0.539 61.585 62.100 0.040 0.000 0.989 34 T CB 2.327 71.208 68.868 0.021 0.000 1.004 34 T HN 0.172 8.412 8.240 -0.000 0.000 0.455 35 V N 2.986 122.935 119.914 0.060 0.000 2.398 35 V HA 0.559 4.681 4.120 0.004 0.000 0.286 35 V C -0.019 176.082 176.094 0.012 0.000 1.026 35 V CA -0.578 61.748 62.300 0.043 0.000 0.868 35 V CB 1.649 33.503 31.823 0.052 0.000 0.982 35 V HN 1.017 9.207 8.190 -0.000 0.000 0.443 36 T N 3.352 117.902 114.554 -0.006 0.000 2.847 36 T HA 0.437 4.790 4.350 0.004 0.000 0.291 36 T C -0.378 174.309 174.700 -0.021 0.000 0.998 36 T CA -0.395 61.698 62.100 -0.012 0.000 0.967 36 T CB 1.386 70.247 68.868 -0.013 0.000 0.954 36 T HN 0.628 8.868 8.240 -0.000 0.000 0.441 37 S N 3.228 118.917 115.700 -0.019 0.000 2.605 37 S HA 0.427 4.900 4.470 0.004 0.000 0.308 37 S C 0.404 174.994 174.600 -0.016 0.000 1.113 37 S CA -0.628 57.558 58.200 -0.024 0.000 1.049 37 S CB 0.192 63.374 63.200 -0.030 0.000 1.001 37 S HN 0.929 9.239 8.310 -0.000 0.000 0.480 38 N N 3.304 121.994 118.700 -0.017 0.000 2.721 38 N HA -0.225 4.518 4.740 0.004 0.000 0.249 38 N C 0.754 176.258 175.510 -0.009 0.000 1.072 38 N CA 0.849 53.892 53.050 -0.012 0.000 0.710 38 N CB -1.234 37.246 38.487 -0.011 0.000 0.993 38 N HN 1.552 9.932 8.380 -0.000 0.000 0.547 39 G N -0.603 108.191 108.800 -0.010 0.000 2.143 39 G HA2 -0.308 3.655 3.960 0.004 0.000 0.249 39 G HA3 -0.308 3.655 3.960 0.004 0.000 0.249 39 G C -0.193 174.705 174.900 -0.004 0.000 0.981 39 G CA 0.908 46.004 45.100 -0.007 0.000 0.665 39 G HN 0.570 8.860 8.290 -0.000 0.000 0.528 40 K N 0.249 120.647 120.400 -0.003 0.000 2.324 40 K HA 0.705 5.028 4.320 0.004 0.000 0.253 40 K C -0.437 176.164 176.600 0.002 0.000 0.932 40 K CA -0.520 55.768 56.287 0.001 0.000 0.799 40 K CB 2.042 34.543 32.500 0.002 0.000 1.154 40 K HN 0.107 8.357 8.250 -0.000 0.000 0.425 41 S N 0.734 116.439 115.700 0.008 0.000 2.600 41 S HA 0.872 5.345 4.470 0.004 0.000 0.300 41 S C -1.324 173.289 174.600 0.022 0.000 1.087 41 S CA -0.845 57.362 58.200 0.012 0.000 0.965 41 S CB 1.911 65.118 63.200 0.012 0.000 1.089 41 S HN 0.693 9.003 8.310 -0.000 0.000 0.496 42 A N 1.024 123.861 122.820 0.029 0.000 2.572 42 A HA 0.779 5.102 4.320 0.004 0.000 0.295 42 A C -0.401 177.213 177.584 0.049 0.000 1.072 42 A CA -0.670 51.392 52.037 0.041 0.000 0.691 42 A CB 1.395 20.422 19.000 0.045 0.000 1.291 42 A HN 0.693 8.843 8.150 -0.000 0.000 0.404 43 S N 0.592 116.322 115.700 0.051 0.000 2.531 43 S HA 0.400 4.873 4.470 0.004 0.000 0.279 43 S C 1.260 175.907 174.600 0.077 0.000 1.305 43 S CA 0.202 58.434 58.200 0.053 0.000 1.058 43 S CB 0.769 63.993 63.200 0.040 0.000 0.899 43 S HN 1.874 10.184 8.310 -0.000 0.000 0.493 44 A N 4.764 127.645 122.820 0.101 0.000 2.209 44 A HA 0.108 4.431 4.320 0.004 0.000 0.212 44 A C 1.632 179.275 177.584 0.098 0.000 1.158 44 A CA 0.698 52.842 52.037 0.178 0.000 0.742 44 A CB -0.212 18.907 19.000 0.199 0.000 0.790 44 A HN 0.896 9.046 8.150 -0.000 0.000 0.472 45 K N 0.044 120.468 120.400 0.041 0.000 2.410 45 K HA 0.116 4.438 4.320 0.004 0.000 0.200 45 K C 0.115 176.699 176.600 -0.026 0.000 1.023 45 K CA 0.390 56.677 56.287 0.001 0.000 1.149 45 K CB 0.269 32.766 32.500 -0.005 0.000 0.859 45 K HN 0.292 8.542 8.250 -0.000 0.000 0.514 46 S N 1.204 116.896 115.700 -0.013 0.000 2.789 46 S HA 0.141 4.614 4.470 0.004 0.000 0.286 46 S C 0.644 175.200 174.600 -0.073 0.000 1.153 46 S CA -0.775 57.379 58.200 -0.077 0.000 1.084 46 S CB 0.860 64.046 63.200 -0.023 0.000 1.036 46 S HN 0.118 8.428 8.310 -0.000 0.000 0.484 47 L N 4.453 125.569 121.223 -0.178 0.000 2.079 47 L HA 0.013 4.355 4.340 0.004 0.000 0.210 47 L C 1.314 178.173 176.870 -0.020 0.000 1.081 47 L CA 2.152 56.924 54.840 -0.114 0.000 0.752 47 L CB -1.306 40.639 42.059 -0.191 0.000 0.896 47 L HN 0.749 8.979 8.230 -0.000 0.000 0.433 48 F N 0.663 120.633 119.950 0.032 0.000 2.075 48 F HA -0.200 4.329 4.527 0.003 0.000 0.297 48 F C 2.648 178.462 175.800 0.023 0.000 1.113 48 F CA 1.244 59.258 58.000 0.024 0.000 1.218 48 F CB -1.071 37.941 39.000 0.020 0.000 0.984 48 F HN 0.077 8.377 8.300 -0.000 0.000 0.472 49 K N 0.052 120.569 120.400 0.194 0.000 2.148 49 K HA -0.083 4.239 4.320 0.004 0.000 0.204 49 K C 2.205 178.856 176.600 0.084 0.000 1.050 49 K CA 0.619 56.978 56.287 0.120 0.000 0.942 49 K CB -0.417 32.137 32.500 0.090 0.000 0.724 49 K HN 0.261 8.511 8.250 -0.000 0.000 0.446 50 L N 0.849 122.118 121.223 0.076 0.000 2.131 50 L HA -0.226 4.117 4.340 0.004 0.000 0.210 50 L C 2.268 179.163 176.870 0.041 0.000 1.092 50 L CA 1.288 56.156 54.840 0.048 0.000 0.759 50 L CB -0.146 41.943 42.059 0.050 0.000 0.903 50 L HN 0.285 8.515 8.230 -0.000 0.000 0.435 51 Q N -0.988 118.855 119.800 0.071 0.000 2.437 51 Q HA -0.157 4.185 4.340 0.004 0.000 0.210 51 Q C 1.803 177.832 176.000 0.049 0.000 0.972 51 Q CA 1.614 57.456 55.803 0.065 0.000 0.903 51 Q CB 0.135 28.936 28.738 0.104 0.000 0.967 51 Q HN 0.569 8.839 8.270 -0.000 0.000 0.486 52 T N -2.673 111.910 114.554 0.049 0.000 3.100 52 T HA 0.120 4.473 4.350 0.004 0.000 0.253 52 T C 0.402 175.113 174.700 0.019 0.000 1.118 52 T CA -0.218 61.902 62.100 0.034 0.000 1.058 52 T CB 0.223 69.113 68.868 0.037 0.000 0.953 52 T HN -0.085 8.155 8.240 -0.000 0.000 0.515 53 L N 1.806 123.037 121.223 0.013 0.000 2.399 53 L HA 0.677 5.019 4.340 0.004 0.000 0.265 53 L C 0.958 177.824 176.870 -0.007 0.000 1.089 53 L CA -0.665 54.175 54.840 -0.000 0.000 0.802 53 L CB 0.760 42.813 42.059 -0.010 0.000 1.180 53 L HN 0.295 8.525 8.230 -0.000 0.000 0.454 54 G N 2.711 111.504 108.800 -0.011 0.000 2.391 54 G HA2 0.467 4.430 3.960 0.004 0.000 0.305 54 G HA3 0.467 4.430 3.960 0.004 0.000 0.305 54 G C -0.150 174.736 174.900 -0.024 0.000 1.072 54 G CA -0.268 44.824 45.100 -0.012 0.000 1.016 54 G HN 0.515 8.805 8.290 -0.000 0.000 0.418 55 L N 3.555 124.761 121.223 -0.027 0.000 3.100 55 L HA 0.202 4.544 4.340 0.004 0.000 0.259 55 L C 1.155 178.008 176.870 -0.028 0.000 1.316 55 L CA -0.576 54.236 54.840 -0.048 0.000 0.992 55 L CB -0.023 41.989 42.059 -0.079 0.000 1.390 55 L HN 0.619 8.849 8.230 -0.000 0.000 0.550 56 T N -3.606 110.940 114.554 -0.015 0.000 2.788 56 T HA 0.170 4.522 4.350 0.004 0.000 0.280 56 T C 0.144 174.841 174.700 -0.005 0.000 0.984 56 T CA -0.509 61.591 62.100 -0.001 0.000 0.972 56 T CB 1.318 70.186 68.868 -0.000 0.000 1.039 56 T HN 0.276 8.516 8.240 -0.000 0.000 0.530 57 Q N -0.248 119.555 119.800 0.005 0.000 2.349 57 Q HA 0.353 4.695 4.340 0.004 0.000 0.287 57 Q C 1.352 177.349 176.000 -0.005 0.000 1.044 57 Q CA 1.109 56.913 55.803 0.002 0.000 0.918 57 Q CB -0.328 28.415 28.738 0.008 0.000 1.242 57 Q HN 1.258 9.528 8.270 -0.000 0.000 0.405 58 G N 2.523 111.317 108.800 -0.009 0.000 2.175 58 G HA2 -0.229 3.733 3.960 0.004 0.000 0.244 58 G HA3 -0.229 3.733 3.960 0.004 0.000 0.244 58 G C 0.052 174.943 174.900 -0.015 0.000 0.982 58 G CA 0.195 45.289 45.100 -0.011 0.000 0.641 58 G HN 0.649 8.939 8.290 -0.000 0.000 0.527 59 T N 1.178 115.719 114.554 -0.021 0.000 2.869 59 T HA 0.498 4.850 4.350 0.004 0.000 0.295 59 T C 0.490 175.171 174.700 -0.032 0.000 0.987 59 T CA -0.089 61.995 62.100 -0.026 0.000 1.109 59 T CB 2.173 71.022 68.868 -0.032 0.000 0.932 59 T HN 0.439 8.679 8.240 -0.000 0.000 0.518 60 V N 5.232 125.128 119.914 -0.030 0.000 2.383 60 V HA 0.433 4.555 4.120 0.004 0.000 0.275 60 V C 0.450 176.521 176.094 -0.038 0.000 1.036 60 V CA -0.611 61.669 62.300 -0.032 0.000 0.889 60 V CB 0.827 32.634 31.823 -0.026 0.000 0.985 60 V HN 0.773 8.963 8.190 -0.000 0.000 0.459 61 V N 2.205 122.091 119.914 -0.047 0.000 2.994 61 V HA 0.768 4.890 4.120 0.004 0.000 0.318 61 V C -0.042 176.026 176.094 -0.043 0.000 1.085 61 V CA -0.493 61.777 62.300 -0.049 0.000 0.998 61 V CB 2.023 33.804 31.823 -0.070 0.000 1.063 61 V HN 0.704 8.894 8.190 -0.000 0.000 0.447 62 T N 3.281 117.812 114.554 -0.039 0.000 2.797 62 T HA 0.687 5.039 4.350 0.004 0.000 0.279 62 T C -0.309 174.371 174.700 -0.033 0.000 0.991 62 T CA -0.070 62.003 62.100 -0.045 0.000 0.979 62 T CB 0.915 69.753 68.868 -0.049 0.000 0.943 62 T HN 0.610 8.850 8.240 -0.000 0.000 0.444 63 I N 2.994 123.540 120.570 -0.039 0.000 2.362 63 I HA 0.416 4.589 4.170 0.004 0.000 0.289 63 I C 0.006 176.082 176.117 -0.068 0.000 0.994 63 I CA -0.539 60.756 61.300 -0.009 0.000 1.158 63 I CB 1.432 39.457 38.000 0.041 0.000 1.315 63 I HN 0.552 8.762 8.210 -0.000 0.000 0.451 64 S N 4.630 120.302 115.700 -0.046 0.000 2.542 64 S HA 0.910 5.382 4.470 0.004 0.000 0.293 64 S C -0.548 174.039 174.600 -0.021 0.000 1.089 64 S CA -0.777 57.386 58.200 -0.062 0.000 0.961 64 S CB 2.390 65.562 63.200 -0.046 0.000 1.062 64 S HN 0.747 9.057 8.310 -0.000 0.000 0.483 65 A N 1.431 124.250 122.820 -0.000 0.000 2.556 65 A HA 0.884 5.207 4.320 0.004 0.000 0.294 65 A C -1.400 176.209 177.584 0.042 0.000 1.091 65 A CA -0.579 51.468 52.037 0.016 0.000 0.704 65 A CB 1.713 20.714 19.000 0.001 0.000 1.300 65 A HN 0.565 8.715 8.150 -0.000 0.000 0.406 66 E N 0.188 120.405 120.200 0.029 0.000 2.302 66 E HA 0.611 4.964 4.350 0.004 0.000 0.263 66 E C -0.326 176.289 176.600 0.025 0.000 0.897 66 E CA 0.438 56.858 56.400 0.033 0.000 0.809 66 E CB 1.470 31.186 29.700 0.026 0.000 1.270 66 E HN 1.647 10.007 8.360 -0.000 0.000 0.410 67 G N 2.720 111.534 108.800 0.023 0.000 2.317 67 G HA2 -0.028 3.934 3.960 0.004 0.000 0.293 67 G HA3 -0.028 3.934 3.960 0.004 0.000 0.293 67 G C 0.327 175.234 174.900 0.011 0.000 1.287 67 G CA -0.160 44.951 45.100 0.018 0.000 0.850 67 G HN 0.369 8.659 8.290 -0.000 0.000 0.515 68 E N -0.658 119.549 120.200 0.011 0.000 2.085 68 E HA -0.143 4.210 4.350 0.004 0.000 0.194 68 E C 1.030 177.630 176.600 0.001 0.000 0.994 68 E CA 1.972 58.374 56.400 0.005 0.000 0.801 68 E CB 0.100 29.805 29.700 0.009 0.000 0.743 68 E HN 0.455 8.815 8.360 -0.000 0.000 0.453 69 D N -0.889 119.520 120.400 0.014 0.000 2.755 69 D HA -0.047 4.596 4.640 0.004 0.000 0.257 69 D C 0.726 176.999 176.300 -0.045 0.000 1.291 69 D CA -0.050 53.951 54.000 0.002 0.000 0.836 69 D CB -0.258 40.590 40.800 0.079 0.000 1.059 69 D HN 0.392 8.762 8.370 -0.000 0.000 0.486 70 E N 0.752 120.933 120.200 -0.031 0.000 2.171 70 E HA -0.323 4.029 4.350 0.004 0.000 0.197 70 E C 1.186 177.795 176.600 0.014 0.000 0.997 70 E CA 1.020 57.413 56.400 -0.011 0.000 0.810 70 E CB -0.256 29.473 29.700 0.048 0.000 0.738 70 E HN 0.339 8.699 8.360 -0.000 0.000 0.467 71 Q N 1.070 120.805 119.800 -0.108 0.000 2.083 71 Q HA -0.074 4.269 4.340 0.004 0.000 0.198 71 Q C 2.104 178.051 176.000 -0.089 0.000 0.969 71 Q CA 1.095 56.730 55.803 -0.281 0.000 0.838 71 Q CB -0.327 27.991 28.738 -0.698 0.000 0.900 71 Q HN 0.287 8.557 8.270 -0.000 0.000 0.436 72 K N 0.977 121.294 120.400 -0.139 0.000 2.057 72 K HA -0.093 4.230 4.320 0.004 0.000 0.207 72 K C 2.172 178.535 176.600 -0.395 0.000 1.049 72 K CA 1.065 57.252 56.287 -0.165 0.000 0.931 72 K CB -0.091 32.301 32.500 -0.180 0.000 0.714 72 K HN 0.172 8.422 8.250 -0.000 0.000 0.440 73 A N 0.579 123.030 122.820 -0.616 0.000 1.877 73 A HA -0.133 4.190 4.320 0.004 0.000 0.216 73 A C 2.234 179.474 177.584 -0.574 0.000 1.186 73 A CA 1.728 53.001 52.037 -1.273 0.000 0.620 73 A CB -0.718 17.731 19.000 -0.919 0.000 0.822 73 A HN 0.161 8.311 8.150 -0.000 0.000 0.443 74 V N 0.033 119.846 119.914 -0.169 0.000 2.343 74 V HA -0.278 3.845 4.120 0.004 0.000 0.247 74 V C 2.410 178.549 176.094 0.075 0.000 1.051 74 V CA 2.315 64.616 62.300 0.001 0.000 1.036 74 V CB -0.933 30.940 31.823 0.082 0.000 0.654 74 V HN 0.640 8.830 8.190 -0.000 0.000 0.451 75 E N -0.743 119.559 120.200 0.170 0.000 2.058 75 E HA -0.241 4.111 4.350 0.004 0.000 0.194 75 E C 2.192 178.898 176.600 0.176 0.000 0.997 75 E CA 1.731 58.258 56.400 0.212 0.000 0.801 75 E CB -0.238 29.618 29.700 0.261 0.000 0.746 75 E HN 0.726 9.086 8.360 -0.000 0.000 0.450 76 H N -0.007 119.046 119.070 -0.030 0.000 2.357 76 H HA -0.049 4.509 4.556 0.004 0.000 0.301 76 H C 2.306 177.654 175.328 0.033 0.000 1.082 76 H CA 0.829 56.894 56.048 0.028 0.000 1.342 76 H CB 0.091 29.935 29.762 0.137 0.000 1.389 76 H HN 0.145 8.425 8.280 -0.000 0.000 0.511 77 L N 0.119 121.402 121.223 0.100 0.000 2.217 77 L HA -0.097 4.245 4.340 0.004 0.000 0.211 77 L C 2.540 179.545 176.870 0.226 0.000 1.107 77 L CA 0.205 55.123 54.840 0.129 0.000 0.783 77 L CB -0.081 41.984 42.059 0.009 0.000 0.919 77 L HN 0.066 8.296 8.230 -0.000 0.000 0.442 78 V N 0.275 120.266 119.914 0.129 0.000 2.358 78 V HA -0.278 3.845 4.120 0.004 0.000 0.246 78 V C 2.590 178.733 176.094 0.080 0.000 1.047 78 V CA 1.801 64.158 62.300 0.096 0.000 1.035 78 V CB -0.233 31.622 31.823 0.053 0.000 0.658 78 V HN 0.419 8.609 8.190 -0.000 0.000 0.452 79 K N -0.388 120.049 120.400 0.062 0.000 2.025 79 K HA -0.185 4.138 4.320 0.004 0.000 0.207 79 K C 2.151 178.785 176.600 0.058 0.000 1.049 79 K CA 1.582 57.888 56.287 0.031 0.000 0.933 79 K CB -0.266 32.219 32.500 -0.024 0.000 0.714 79 K HN 0.294 8.544 8.250 -0.000 0.000 0.438 80 L N 1.475 122.758 121.223 0.099 0.000 2.013 80 L HA -0.170 4.173 4.340 0.004 0.000 0.212 80 L C 2.324 179.283 176.870 0.149 0.000 1.073 80 L CA 1.841 56.761 54.840 0.133 0.000 0.753 80 L CB -0.486 41.685 42.059 0.186 0.000 0.890 80 L HN 0.349 8.579 8.230 -0.000 0.000 0.432 81 M N -1.421 118.292 119.600 0.188 0.000 2.149 81 M HA -0.191 4.292 4.480 0.004 0.000 0.261 81 M C 2.044 178.359 176.300 0.025 0.000 1.064 81 M CA 1.972 57.321 55.300 0.083 0.000 1.102 81 M CB -0.129 32.487 32.600 0.027 0.000 1.369 81 M HN 0.382 8.672 8.290 -0.000 0.000 0.408 82 A N -0.707 122.134 122.820 0.034 0.000 1.970 82 A HA -0.120 4.203 4.320 0.004 0.000 0.216 82 A C 1.846 179.441 177.584 0.018 0.000 1.170 82 A CA 1.512 53.558 52.037 0.016 0.000 0.645 82 A CB -0.527 18.482 19.000 0.015 0.000 0.816 82 A HN 0.601 8.751 8.150 -0.000 0.000 0.447 83 E N -0.705 119.511 120.200 0.028 0.000 2.158 83 E HA 0.020 4.373 4.350 0.004 0.000 0.191 83 E C -0.448 176.168 176.600 0.026 0.000 0.982 83 E CA -0.271 56.145 56.400 0.026 0.000 0.823 83 E CB -0.068 29.650 29.700 0.031 0.000 0.766 83 E HN 0.321 8.681 8.360 -0.000 0.000 0.468 84 L N 2.828 124.067 121.223 0.027 0.000 2.559 84 L HA -0.049 4.294 4.340 0.004 0.000 0.274 84 L C 0.377 177.255 176.870 0.013 0.000 1.205 84 L CA 0.676 55.522 54.840 0.011 0.000 0.907 84 L CB -0.142 41.917 42.059 -0.000 0.000 1.153 84 L HN 0.060 8.290 8.230 -0.000 0.000 0.490 85 E N 0.000 120.218 120.200 0.031 0.000 2.725 85 E HA 0.000 4.353 4.350 0.004 0.000 0.291 85 E CA 0.000 56.449 56.400 0.081 0.000 0.976 85 E CB 0.000 29.743 29.700 0.071 0.000 0.812 85 E HN 0.000 8.360 8.360 -0.000 0.000 0.440