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 1ufz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEYG YEDLRESSNS LLNHQLSEID QARLYSCLDH MREVLGDAVP DATA SEQUENCE DDILTEAILK HKFDVQKALS VVLEQDGSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.907 174.900 0.011 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 1.827 117.532 115.700 0.009 0.000 2.562 2 S HA 0.045 4.523 4.470 0.012 0.000 0.281 2 S C -0.188 174.419 174.600 0.011 0.000 1.333 2 S CA 0.152 58.358 58.200 0.010 0.000 1.052 2 S CB 0.721 63.925 63.200 0.007 0.000 0.884 2 S HN -0.168 8.145 8.310 0.006 0.000 0.506 3 S N 0.717 116.426 115.700 0.014 0.000 3.312 3 S HA -0.268 4.213 4.470 0.018 0.000 0.423 3 S C -0.143 174.467 174.600 0.016 0.000 0.840 3 S CA 0.556 58.765 58.200 0.015 0.000 1.357 3 S CB -0.034 63.172 63.200 0.010 0.000 0.969 3 S HN 0.366 8.685 8.310 0.015 0.000 0.641 4 G N 2.798 111.612 108.800 0.022 0.000 2.573 4 G HA2 0.064 4.032 3.960 0.013 0.000 0.178 4 G HA3 0.064 4.035 3.960 0.018 0.000 0.178 4 G C -1.243 173.674 174.900 0.027 0.000 1.706 4 G CA 0.345 45.457 45.100 0.020 0.000 0.760 4 G HN 0.317 8.624 8.290 0.029 0.000 0.778 5 S N 2.829 118.553 115.700 0.040 0.000 2.659 5 S HA 0.305 4.809 4.470 0.057 0.000 0.312 5 S C -0.765 173.914 174.600 0.131 0.000 1.114 5 S CA -0.386 57.851 58.200 0.061 0.000 1.063 5 S CB 0.188 63.388 63.200 0.000 0.000 0.996 5 S HN 0.040 8.376 8.310 0.042 0.000 0.478 6 S N 5.620 121.407 115.700 0.145 0.000 2.596 6 S HA 0.222 4.805 4.470 0.188 0.000 0.270 6 S C -0.579 174.109 174.600 0.147 0.000 1.155 6 S CA -0.078 58.209 58.200 0.146 0.000 0.827 6 S CB 1.995 65.245 63.200 0.083 0.000 1.130 6 S HN 0.247 8.632 8.310 0.125 0.000 0.467 7 G N 0.690 109.548 108.800 0.097 0.000 2.787 7 G HA2 -0.221 3.765 3.960 0.044 0.000 0.685 7 G HA3 -0.221 3.799 3.960 0.101 0.000 0.685 7 G C 0.294 175.249 174.900 0.092 0.000 1.437 7 G CA -0.582 44.568 45.100 0.082 0.000 0.872 7 G HN 0.106 8.434 8.290 0.063 0.000 0.566 8 E N 0.897 121.138 120.200 0.068 0.000 2.006 8 E HA -0.264 4.043 4.350 -0.070 0.000 0.192 8 E C 1.550 178.232 176.600 0.137 0.000 0.993 8 E CA 2.194 58.616 56.400 0.037 0.000 0.808 8 E CB 0.071 29.775 29.700 0.007 0.000 0.764 8 E HN 0.274 8.679 8.360 0.075 0.000 0.449 9 Y N -1.483 118.845 120.300 0.046 0.000 2.029 9 Y HA -0.454 4.124 4.550 0.047 0.000 0.269 9 Y C 1.964 177.915 175.900 0.085 0.000 1.201 9 Y CA 2.851 60.983 58.100 0.054 0.000 1.115 9 Y CB -0.549 37.933 38.460 0.037 0.000 0.945 9 Y HN 0.060 8.550 8.280 0.350 0.000 0.497 10 G N -2.864 106.112 108.800 0.294 0.000 2.719 10 G HA2 -0.545 3.645 3.960 0.177 0.000 0.219 10 G HA3 -0.545 3.536 3.960 0.201 0.000 0.219 10 G C 1.220 176.239 174.900 0.198 0.000 1.234 10 G CA 2.165 47.393 45.100 0.213 0.000 0.788 10 G HN 0.033 8.498 8.290 0.292 0.000 0.619 11 Y N 2.223 122.551 120.300 0.046 0.000 2.062 11 Y HA -0.473 4.090 4.550 0.021 0.000 0.273 11 Y C 2.420 178.325 175.900 0.008 0.000 1.206 11 Y CA 3.824 61.937 58.100 0.021 0.000 1.125 11 Y CB -0.487 37.981 38.460 0.013 0.000 0.951 11 Y HN -0.799 7.782 8.280 0.503 0.000 0.501 12 E N -1.632 118.666 120.200 0.164 0.000 2.048 12 E HA -0.497 3.887 4.350 0.056 0.000 0.202 12 E C 2.077 178.698 176.600 0.035 0.000 1.021 12 E CA 3.249 59.682 56.400 0.054 0.000 0.825 12 E CB -0.288 29.387 29.700 -0.042 0.000 0.756 12 E HN -0.736 7.675 8.360 0.182 0.058 0.454 13 D N -1.186 119.247 120.400 0.055 0.000 2.103 13 D HA -0.326 4.337 4.640 0.038 0.000 0.190 13 D C 2.142 178.450 176.300 0.013 0.000 0.997 13 D CA 2.901 56.928 54.000 0.045 0.000 0.833 13 D CB -0.199 40.644 40.800 0.071 0.000 0.961 13 D HN -0.530 7.894 8.370 0.091 0.000 0.447 14 L N -2.522 118.698 121.223 -0.006 0.000 2.010 14 L HA -0.347 3.969 4.340 -0.041 0.000 0.219 14 L C 0.623 177.466 176.870 -0.044 0.000 1.077 14 L CA 2.352 57.160 54.840 -0.052 0.000 0.773 14 L CB 0.597 42.574 42.059 -0.137 0.000 0.892 14 L HN -0.361 7.874 8.230 0.008 0.000 0.436 15 R N -2.232 118.248 120.500 -0.033 0.000 2.080 15 R HA -0.461 3.878 4.340 -0.003 0.000 0.362 15 R C -1.515 174.765 176.300 -0.033 0.000 1.156 15 R CA 0.306 56.395 56.100 -0.019 0.000 0.964 15 R CB -1.024 29.270 30.300 -0.010 0.000 2.865 15 R HN -0.201 7.997 8.270 -0.023 0.059 0.490 16 E N 0.791 120.974 120.200 -0.028 0.000 8.951 16 E HA -0.309 4.031 4.350 -0.016 0.000 0.467 16 E C -1.047 175.515 176.600 -0.063 0.000 1.277 16 E CA 0.533 56.915 56.400 -0.031 0.000 2.218 16 E CB 0.264 29.955 29.700 -0.016 0.000 1.018 16 E HN 0.094 8.449 8.360 -0.008 0.000 0.336 17 S N 1.767 117.434 115.700 -0.055 0.000 2.887 17 S HA -0.112 4.296 4.470 -0.103 0.000 0.337 17 S C 0.776 175.345 174.600 -0.052 0.000 1.209 17 S CA 0.846 59.008 58.200 -0.064 0.000 1.186 17 S CB 0.507 63.685 63.200 -0.036 0.000 0.925 17 S HN 0.278 8.568 8.310 -0.034 0.000 0.522 18 S N 5.683 121.342 115.700 -0.069 0.000 2.369 18 S HA -0.263 4.182 4.470 -0.043 0.000 0.225 18 S C 0.166 174.750 174.600 -0.027 0.000 1.043 18 S CA 2.632 60.803 58.200 -0.048 0.000 1.074 18 S CB 0.420 63.588 63.200 -0.054 0.000 0.962 18 S HN 0.244 8.493 8.310 -0.101 0.000 0.433 19 N N -1.517 117.169 118.700 -0.023 0.000 2.346 19 N HA 0.199 4.937 4.740 -0.004 0.000 0.289 19 N C -0.592 174.920 175.510 0.004 0.000 1.027 19 N CA -0.532 52.515 53.050 -0.006 0.000 0.864 19 N CB 2.009 40.495 38.487 -0.002 0.000 1.370 19 N HN 0.044 8.406 8.380 -0.031 0.000 0.481 20 S N 4.682 120.391 115.700 0.016 0.000 2.355 20 S HA -0.128 4.356 4.470 0.023 0.000 0.216 20 S C 1.212 175.855 174.600 0.070 0.000 1.037 20 S CA 1.947 60.167 58.200 0.034 0.000 0.955 20 S CB 0.205 63.424 63.200 0.031 0.000 0.877 20 S HN 0.495 8.813 8.310 0.014 0.000 0.488 21 L N 2.870 124.130 121.223 0.062 0.000 1.976 21 L HA -0.344 4.052 4.340 0.093 0.000 0.223 21 L C 1.713 178.622 176.870 0.066 0.000 1.081 21 L CA 3.634 58.511 54.840 0.062 0.000 0.784 21 L CB -0.313 41.758 42.059 0.020 0.000 0.896 21 L HN -0.134 8.122 8.230 0.043 0.000 0.438 22 L N -3.003 118.244 121.223 0.040 0.000 1.965 22 L HA -0.547 3.810 4.340 0.029 0.000 0.226 22 L C 1.098 178.005 176.870 0.062 0.000 1.083 22 L CA 3.431 58.294 54.840 0.037 0.000 0.790 22 L CB -0.768 41.304 42.059 0.022 0.000 0.898 22 L HN -0.073 8.174 8.230 0.028 0.000 0.439 23 N N -2.774 115.962 118.700 0.060 0.000 2.036 23 N HA -0.508 4.265 4.740 0.054 0.000 0.199 23 N C 2.336 177.917 175.510 0.118 0.000 1.036 23 N CA 3.687 56.777 53.050 0.067 0.000 0.870 23 N CB -0.200 38.312 38.487 0.042 0.000 1.055 23 N HN -0.522 7.884 8.380 0.043 0.000 0.436 24 H N 1.510 120.583 119.070 0.006 0.000 2.255 24 H HA -0.461 4.092 4.556 -0.005 0.000 0.290 24 H C 1.169 176.505 175.328 0.013 0.000 1.087 24 H CA 2.631 58.680 56.048 0.003 0.000 1.213 24 H CB 0.043 29.805 29.762 -0.001 0.000 1.349 24 H HN 0.167 8.453 8.280 0.191 0.108 0.487 25 Q N -2.940 116.947 119.800 0.145 0.000 2.197 25 Q HA -0.274 4.071 4.340 0.009 0.000 0.211 25 Q C 0.305 176.369 176.000 0.108 0.000 0.993 25 Q CA 1.913 57.755 55.803 0.064 0.000 0.883 25 Q CB 0.714 29.468 28.738 0.027 0.000 0.916 25 Q HN -0.110 8.226 8.270 0.110 0.000 0.418 26 L N -4.393 116.896 121.223 0.110 0.000 0.606 26 L HA -0.373 4.056 4.340 0.094 -0.032 0.356 26 L C -0.687 176.233 176.870 0.084 0.000 1.005 26 L CA 0.258 55.161 54.840 0.105 0.000 1.222 26 L CB -0.043 42.096 42.059 0.134 0.000 0.015 26 L HN -0.420 7.749 8.230 0.108 0.125 0.100 27 S N 1.713 117.452 115.700 0.066 0.000 2.549 27 S HA -0.032 4.462 4.470 0.041 0.000 0.283 27 S C 1.119 175.752 174.600 0.055 0.000 1.320 27 S CA 0.660 58.886 58.200 0.044 0.000 1.058 27 S CB 1.027 64.238 63.200 0.018 0.000 0.882 27 S HN 0.319 8.668 8.310 0.065 0.000 0.498 28 E N 7.202 127.432 120.200 0.050 0.000 2.108 28 E HA -0.454 3.947 4.350 0.085 0.000 0.203 28 E C 1.727 178.361 176.600 0.057 0.000 1.022 28 E CA 3.202 59.638 56.400 0.060 0.000 0.823 28 E CB -0.595 29.129 29.700 0.039 0.000 0.744 28 E HN 0.557 8.941 8.360 0.040 0.000 0.456 29 I N 0.787 121.370 120.570 0.023 0.000 2.039 29 I HA -0.475 3.698 4.170 0.006 0.000 0.233 29 I C 1.827 177.939 176.117 -0.008 0.000 1.040 29 I CA 4.063 65.361 61.300 -0.004 0.000 1.308 29 I CB -1.174 36.804 38.000 -0.036 0.000 1.035 29 I HN -0.159 8.063 8.210 0.013 -0.004 0.392 30 D N -1.920 118.447 120.400 -0.055 0.000 2.154 30 D HA -0.458 3.977 4.640 -0.340 0.000 0.190 30 D C 2.350 178.742 176.300 0.154 0.000 1.003 30 D CA 3.556 57.498 54.000 -0.097 0.000 0.849 30 D CB -0.974 39.794 40.800 -0.053 0.000 0.942 30 D HN -0.072 8.261 8.370 -0.061 0.000 0.446 31 Q N 0.299 120.199 119.800 0.166 0.000 2.047 31 Q HA -0.588 3.864 4.340 0.187 0.000 0.211 31 Q C 2.480 178.657 176.000 0.295 0.000 1.005 31 Q CA 3.493 59.431 55.803 0.224 0.000 0.866 31 Q CB 0.008 28.884 28.738 0.231 0.000 0.938 31 Q HN 0.489 8.723 8.270 0.123 0.109 0.414 32 A N -2.511 120.440 122.820 0.218 0.000 1.948 32 A HA -0.335 4.121 4.320 0.227 0.000 0.220 32 A C 2.374 180.075 177.584 0.196 0.000 1.177 32 A CA 3.291 55.441 52.037 0.190 0.000 0.636 32 A CB -0.870 18.189 19.000 0.098 0.000 0.815 32 A HN 0.566 8.700 8.150 0.155 0.109 0.449 33 R N -2.319 118.291 120.500 0.182 0.000 2.057 33 R HA -0.262 4.173 4.340 0.159 0.000 0.229 33 R C 2.285 178.780 176.300 0.324 0.000 1.136 33 R CA 2.139 58.369 56.100 0.218 0.000 0.952 33 R CB -0.539 29.840 30.300 0.131 0.000 0.848 33 R HN -0.142 8.084 8.270 0.146 0.131 0.430 34 L N 0.481 121.948 121.223 0.406 0.000 1.971 34 L HA -0.373 4.009 4.340 0.070 0.000 0.215 34 L C 1.754 178.668 176.870 0.073 0.000 1.072 34 L CA 3.450 58.388 54.840 0.162 0.000 0.758 34 L CB -1.068 41.015 42.059 0.039 0.000 0.889 34 L HN 0.564 8.903 8.230 0.482 0.180 0.433 35 Y N -2.646 117.720 120.300 0.110 0.000 2.165 35 Y HA -0.401 4.187 4.550 0.063 0.000 0.286 35 Y C 2.670 178.616 175.900 0.077 0.000 1.155 35 Y CA 3.369 61.515 58.100 0.077 0.000 1.164 35 Y CB -0.687 37.814 38.460 0.069 0.000 0.978 35 Y HN 0.831 9.143 8.280 0.231 0.107 0.513 36 S N -0.822 115.033 115.700 0.258 0.000 2.442 36 S HA -0.301 4.261 4.470 0.153 0.000 0.236 36 S C 1.873 176.560 174.600 0.144 0.000 1.007 36 S CA 3.334 61.633 58.200 0.165 0.000 0.965 36 S CB -0.923 62.351 63.200 0.124 0.000 0.773 36 S HN -0.097 8.197 8.310 0.272 0.179 0.504 37 C N 1.137 120.529 119.300 0.152 0.000 2.684 37 C HA -0.186 4.354 4.460 0.133 0.000 0.283 37 C C 1.384 176.455 174.990 0.134 0.000 1.346 37 C CA 2.992 62.090 59.018 0.134 0.000 1.707 37 C CB 0.857 28.663 27.740 0.111 0.000 2.137 37 C HN -0.033 8.115 8.230 0.165 0.181 0.544 38 L N 1.099 122.369 121.223 0.079 0.000 1.976 38 L HA -0.586 3.767 4.340 0.022 0.000 0.223 38 L C 1.715 178.644 176.870 0.099 0.000 1.081 38 L CA 3.691 58.562 54.840 0.052 0.000 0.784 38 L CB -0.206 41.853 42.059 -0.001 0.000 0.896 38 L HN 0.829 8.969 8.230 0.052 0.121 0.438 39 D N -2.396 118.091 120.400 0.145 0.000 2.192 39 D HA -0.463 4.248 4.640 0.118 0.000 0.189 39 D C 2.218 178.596 176.300 0.129 0.000 1.007 39 D CA 3.599 57.682 54.000 0.138 0.000 0.859 39 D CB -0.710 40.181 40.800 0.152 0.000 0.936 39 D HN -0.153 8.325 8.370 0.181 0.000 0.447 40 H N -0.260 118.841 119.070 0.052 0.000 2.280 40 H HA -0.292 4.285 4.556 0.036 0.000 0.294 40 H C 2.269 177.615 175.328 0.029 0.000 1.064 40 H CA 3.119 59.191 56.048 0.039 0.000 1.208 40 H CB 0.096 29.882 29.762 0.041 0.000 1.365 40 H HN -0.828 7.539 8.280 0.259 0.068 0.511 41 M N -1.323 118.297 119.600 0.034 0.000 2.337 41 M HA -0.472 3.937 4.480 -0.117 0.000 0.261 41 M C 2.201 178.474 176.300 -0.045 0.000 1.067 41 M CA 3.342 58.619 55.300 -0.039 0.000 1.074 41 M CB -0.208 32.405 32.600 0.021 0.000 1.395 41 M HN -0.430 7.963 8.290 0.173 0.000 0.431 42 R N -0.045 120.448 120.500 -0.012 0.000 2.061 42 R HA -0.378 4.016 4.340 -0.006 -0.057 0.230 42 R C 2.241 178.525 176.300 -0.027 0.000 1.140 42 R CA 4.020 60.117 56.100 -0.004 0.000 0.940 42 R CB -0.261 30.057 30.300 0.029 0.000 0.839 42 R HN 0.619 8.636 8.270 0.024 0.268 0.429 43 E N -2.423 117.754 120.200 -0.038 0.000 2.333 43 E HA -0.261 4.075 4.350 -0.023 0.000 0.200 43 E C 1.860 178.416 176.600 -0.073 0.000 1.010 43 E CA 2.581 58.952 56.400 -0.047 0.000 0.841 43 E CB -0.690 28.982 29.700 -0.046 0.000 0.757 43 E HN -0.328 8.015 8.360 -0.027 0.000 0.508 44 V N -2.603 117.250 119.914 -0.103 0.000 2.423 44 V HA -0.221 3.847 4.120 -0.087 0.000 0.233 44 V C 1.346 177.408 176.094 -0.054 0.000 1.067 44 V CA 2.696 64.939 62.300 -0.096 0.000 1.073 44 V CB 0.591 32.331 31.823 -0.139 0.000 0.715 44 V HN -0.689 7.253 8.190 -0.116 0.179 0.485 45 L N -3.702 117.493 121.223 -0.046 0.000 2.202 45 L HA 0.010 4.334 4.340 -0.025 0.000 0.205 45 L C 2.111 178.969 176.870 -0.021 0.000 1.083 45 L CA 1.820 56.643 54.840 -0.028 0.000 0.790 45 L CB 0.081 42.127 42.059 -0.022 0.000 0.942 45 L HN 0.406 8.509 8.230 -0.054 0.094 0.452 46 G N -0.420 108.368 108.800 -0.020 0.000 2.606 46 G HA2 -0.591 3.563 3.960 -0.006 0.000 0.223 46 G HA3 -0.591 3.342 3.960 -0.004 0.025 0.223 46 G C 1.078 175.974 174.900 -0.007 0.000 1.106 46 G CA 2.508 47.603 45.100 -0.009 0.000 0.745 46 G HN -0.190 7.922 8.290 -0.026 0.163 0.597 47 D N 1.181 121.574 120.400 -0.012 0.000 2.204 47 D HA -0.382 4.254 4.640 -0.006 0.000 0.189 47 D C 0.607 176.903 176.300 -0.006 0.000 1.006 47 D CA 3.007 57.002 54.000 -0.009 0.000 0.855 47 D CB -0.172 40.620 40.800 -0.012 0.000 0.946 47 D HN -0.518 7.814 8.370 -0.019 0.027 0.448 48 A N -3.337 119.479 122.820 -0.008 0.000 2.026 48 A HA 0.061 4.379 4.320 -0.004 0.000 0.201 48 A C 0.447 178.027 177.584 -0.007 0.000 1.318 48 A CA 0.464 52.497 52.037 -0.006 0.000 0.857 48 A CB 1.686 20.682 19.000 -0.007 0.000 0.939 48 A HN -0.210 7.933 8.150 -0.010 0.000 0.476 49 V N 2.141 122.050 119.914 -0.009 0.000 2.740 49 V HA 0.115 4.229 4.120 -0.010 0.000 0.303 49 V C -1.519 174.570 176.094 -0.009 0.000 1.054 49 V CA -1.933 60.361 62.300 -0.011 0.000 1.106 49 V CB -0.512 31.303 31.823 -0.014 0.000 0.957 49 V HN 0.024 8.123 8.190 -0.011 0.085 0.486 50 P HA 0.169 4.587 4.420 -0.003 0.000 0.312 50 P C 0.016 177.308 177.300 -0.013 0.000 1.307 50 P CA -0.598 62.497 63.100 -0.009 0.000 0.738 50 P CB 0.957 32.651 31.700 -0.011 0.000 1.422 51 D N -2.575 117.816 120.400 -0.014 0.000 2.290 51 D HA -0.145 4.483 4.640 -0.020 0.000 0.224 51 D C 1.650 177.920 176.300 -0.051 0.000 0.967 51 D CA 3.618 57.603 54.000 -0.025 0.000 0.893 51 D CB -0.514 40.277 40.800 -0.014 0.000 1.037 51 D HN 0.170 8.534 8.370 -0.009 0.000 0.477 52 D N 1.144 121.514 120.400 -0.051 0.000 2.230 52 D HA -0.283 4.302 4.640 -0.092 0.000 0.189 52 D C 2.500 178.755 176.300 -0.076 0.000 1.006 52 D CA 3.275 57.232 54.000 -0.071 0.000 0.853 52 D CB -0.507 40.258 40.800 -0.058 0.000 0.959 52 D HN 0.072 8.421 8.370 -0.036 0.000 0.449 53 I N -0.988 119.549 120.570 -0.056 0.000 2.091 53 I HA -0.479 3.657 4.170 -0.056 0.000 0.240 53 I C 2.278 178.357 176.117 -0.063 0.000 1.046 53 I CA 3.340 64.608 61.300 -0.053 0.000 1.306 53 I CB -0.493 37.486 38.000 -0.035 0.000 1.018 53 I HN -0.103 8.081 8.210 -0.044 0.000 0.404 54 L N -2.646 118.543 121.223 -0.057 0.000 1.994 54 L HA -0.443 3.869 4.340 -0.047 0.000 0.208 54 L C 2.271 179.079 176.870 -0.103 0.000 1.071 54 L CA 3.410 58.214 54.840 -0.060 0.000 0.745 54 L CB -0.886 41.149 42.059 -0.040 0.000 0.892 54 L HN -0.809 7.332 8.230 -0.047 0.060 0.431 55 T N 1.190 115.671 114.554 -0.122 0.000 2.624 55 T HA -0.543 3.680 4.350 -0.212 0.000 0.268 55 T C 2.217 176.795 174.700 -0.203 0.000 1.041 55 T CA 4.721 66.714 62.100 -0.179 0.000 1.159 55 T CB -0.719 68.048 68.868 -0.168 0.000 0.863 55 T HN 0.672 8.669 8.240 -0.101 0.182 0.434 56 E N 0.759 120.861 120.200 -0.163 0.000 2.033 56 E HA -0.486 3.757 4.350 -0.177 0.000 0.199 56 E C 2.149 178.625 176.600 -0.207 0.000 1.011 56 E CA 3.277 59.576 56.400 -0.168 0.000 0.815 56 E CB -0.034 29.590 29.700 -0.127 0.000 0.755 56 E HN 0.352 8.516 8.360 -0.134 0.116 0.451 57 A N -0.858 121.859 122.820 -0.172 0.000 1.915 57 A HA -0.349 3.819 4.320 -0.252 0.000 0.220 57 A C 2.429 179.859 177.584 -0.256 0.000 1.198 57 A CA 3.055 54.979 52.037 -0.189 0.000 0.647 57 A CB -0.777 18.189 19.000 -0.057 0.000 0.825 57 A HN -0.274 7.800 8.150 -0.127 0.000 0.456 58 I N -2.394 118.049 120.570 -0.211 0.000 2.127 58 I HA -0.573 3.518 4.170 -0.131 0.000 0.241 58 I C 2.361 178.270 176.117 -0.345 0.000 1.075 58 I CA 4.419 65.558 61.300 -0.268 0.000 1.334 58 I CB 0.021 37.789 38.000 -0.387 0.000 1.040 58 I HN -0.141 7.887 8.210 -0.191 0.067 0.405 59 L N -2.651 118.357 121.223 -0.359 0.000 2.456 59 L HA -0.273 3.915 4.340 -0.254 0.000 0.224 59 L C 2.622 179.357 176.870 -0.224 0.000 1.148 59 L CA 2.383 57.063 54.840 -0.266 0.000 0.825 59 L CB -1.016 40.914 42.059 -0.216 0.000 0.937 59 L HN -0.138 7.819 8.230 -0.335 0.073 0.450 60 K N -1.087 119.093 120.400 -0.367 0.000 2.288 60 K HA -0.084 4.051 4.320 -0.307 0.000 0.201 60 K C 0.194 176.430 176.600 -0.607 0.000 1.048 60 K CA 1.641 57.606 56.287 -0.536 0.000 0.956 60 K CB 0.300 32.372 32.500 -0.713 0.000 0.746 60 K HN 0.432 8.235 8.250 -0.393 0.211 0.461 61 H N -2.947 116.113 119.070 -0.016 0.000 2.750 61 H HA 0.238 4.807 4.556 0.022 0.000 0.239 61 H C -1.483 173.883 175.328 0.064 0.000 1.210 61 H CA -2.010 54.049 56.048 0.018 0.000 0.936 61 H CB 0.499 30.270 29.762 0.015 0.000 2.074 61 H HN -0.595 7.349 8.280 -0.293 0.160 0.622 62 K N -0.101 120.370 120.400 0.119 0.000 4.040 62 K HA -0.372 4.119 4.320 0.286 0.000 0.279 62 K C -0.270 176.609 176.600 0.465 0.000 0.890 62 K CA 0.585 57.038 56.287 0.277 0.000 0.782 62 K CB -1.920 30.714 32.500 0.224 0.000 1.613 62 K HN -0.497 7.658 8.250 0.016 0.105 0.440 63 F N -3.419 116.552 119.950 0.036 0.000 2.267 63 F HA -0.365 4.185 4.527 0.038 0.000 0.352 63 F C -1.348 174.491 175.800 0.064 0.000 1.111 63 F CA 0.868 58.893 58.000 0.042 0.000 1.207 63 F CB -0.742 38.274 39.000 0.027 0.000 1.743 63 F HN 0.186 8.255 8.300 -0.171 0.129 0.776 64 D N 3.186 123.699 120.400 0.189 0.000 3.118 64 D HA 0.123 4.845 4.640 0.136 0.000 0.259 64 D C -0.398 175.975 176.300 0.122 0.000 1.292 64 D CA -0.639 53.452 54.000 0.151 0.000 0.784 64 D CB -0.061 40.829 40.800 0.150 0.000 1.413 64 D HN -0.310 8.140 8.370 0.133 0.000 0.583 65 V N 2.993 122.973 119.914 0.110 0.000 2.236 65 V HA -0.605 3.581 4.120 0.109 0.000 0.255 65 V C 1.226 177.372 176.094 0.086 0.000 1.068 65 V CA 4.529 66.894 62.300 0.109 0.000 1.044 65 V CB 0.156 32.057 31.823 0.131 0.000 0.653 65 V HN 0.363 8.622 8.190 0.115 0.000 0.448 66 Q N -2.834 117.003 119.800 0.062 0.000 2.182 66 Q HA -0.482 3.887 4.340 0.048 0.000 0.213 66 Q C 1.887 177.883 176.000 -0.008 0.000 1.000 66 Q CA 3.586 59.408 55.803 0.032 0.000 0.889 66 Q CB -0.654 28.094 28.738 0.016 0.000 0.932 66 Q HN 0.300 8.606 8.270 0.060 0.000 0.415 67 K N -1.279 119.095 120.400 -0.044 0.000 2.078 67 K HA -0.190 4.023 4.320 -0.179 0.000 0.203 67 K C 1.941 178.465 176.600 -0.126 0.000 1.043 67 K CA 1.788 57.954 56.287 -0.201 0.000 0.960 67 K CB -0.050 32.197 32.500 -0.422 0.000 0.761 67 K HN 0.216 8.488 8.250 -0.008 -0.027 0.448 68 A N 1.752 124.652 122.820 0.133 0.000 1.971 68 A HA -0.216 4.429 4.320 0.541 0.000 0.222 68 A C 2.987 180.644 177.584 0.122 0.000 1.182 68 A CA 3.138 55.345 52.037 0.283 0.000 0.649 68 A CB -0.738 18.380 19.000 0.197 0.000 0.818 68 A HN 0.617 8.746 8.150 0.178 0.128 0.458 69 L N -2.651 118.614 121.223 0.069 0.000 2.007 69 L HA -0.390 3.974 4.340 0.039 0.000 0.205 69 L C 2.028 178.911 176.870 0.023 0.000 1.073 69 L CA 3.285 58.150 54.840 0.043 0.000 0.744 69 L CB -0.069 42.019 42.059 0.048 0.000 0.898 69 L HN 1.052 9.190 8.230 0.067 0.132 0.435 70 S N -1.001 114.700 115.700 0.001 0.000 2.423 70 S HA -0.357 4.109 4.470 -0.006 0.000 0.238 70 S C 2.245 176.840 174.600 -0.008 0.000 1.028 70 S CA 4.022 62.213 58.200 -0.015 0.000 1.000 70 S CB -0.185 62.989 63.200 -0.044 0.000 0.797 70 S HN -0.610 7.697 8.310 -0.005 0.000 0.487 71 V N 0.896 120.816 119.914 0.011 0.000 2.492 71 V HA -0.348 3.948 4.120 0.026 -0.160 0.241 71 V C 1.053 177.178 176.094 0.053 0.000 1.041 71 V CA 3.646 65.977 62.300 0.051 0.000 1.057 71 V CB 0.163 32.077 31.823 0.152 0.000 0.711 71 V HN 0.562 8.540 8.190 0.017 0.222 0.468 72 V N -0.637 119.312 119.914 0.058 0.000 2.828 72 V HA -0.424 3.713 4.120 0.029 0.000 0.260 72 V C 2.159 178.262 176.094 0.016 0.000 1.101 72 V CA 3.740 66.059 62.300 0.033 0.000 1.123 72 V CB -0.910 30.930 31.823 0.028 0.000 0.704 72 V HN 0.439 8.474 8.190 0.076 0.201 0.493 73 L N -1.759 119.472 121.223 0.014 0.000 2.130 73 L HA -0.230 4.112 4.340 0.002 0.000 0.200 73 L C 1.249 178.122 176.870 0.005 0.000 1.075 73 L CA 3.089 57.932 54.840 0.005 0.000 0.768 73 L CB -0.104 41.957 42.059 0.003 0.000 0.933 73 L HN 0.495 8.609 8.230 0.018 0.128 0.451 74 E N -0.748 119.457 120.200 0.007 0.000 2.265 74 E HA -0.433 3.919 4.350 0.003 0.000 0.196 74 E C 2.647 179.251 176.600 0.007 0.000 0.996 74 E CA 2.745 59.148 56.400 0.006 0.000 0.832 74 E CB -0.826 28.877 29.700 0.005 0.000 0.756 74 E HN -0.526 7.839 8.360 0.009 0.000 0.491 75 Q N -0.612 119.194 119.800 0.011 0.000 2.079 75 Q HA -0.252 4.093 4.340 0.010 0.000 0.200 75 Q C 1.773 177.774 176.000 0.003 0.000 0.974 75 Q CA 3.160 58.969 55.803 0.009 0.000 0.840 75 Q CB -0.131 28.614 28.738 0.011 0.000 0.898 75 Q HN 0.120 8.361 8.270 0.014 0.038 0.430 76 D N -1.242 119.159 120.400 0.002 0.000 2.149 76 D HA -0.026 4.613 4.640 -0.002 0.000 0.206 76 D C 2.480 178.780 176.300 -0.001 0.000 0.967 76 D CA 2.012 56.012 54.000 -0.001 0.000 0.848 76 D CB 0.190 40.989 40.800 -0.003 0.000 0.998 76 D HN -0.735 7.637 8.370 0.003 0.000 0.474 77 G N 0.020 108.820 108.800 -0.000 0.000 2.517 77 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.222 77 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.222 77 G C 1.116 176.016 174.900 -0.000 0.000 1.109 77 G CA 1.832 46.931 45.100 -0.001 0.000 0.746 77 G HN 0.262 8.552 8.290 0.000 0.000 0.576 78 S N 1.429 117.130 115.700 0.001 0.000 2.365 78 S HA -0.283 4.187 4.470 0.001 0.000 0.225 78 S C 1.913 176.513 174.600 -0.000 0.000 1.039 78 S CA 2.445 60.645 58.200 0.001 0.000 1.033 78 S CB 0.088 63.289 63.200 0.001 0.000 0.887 78 S HN -0.569 7.709 8.310 0.001 0.032 0.447 79 G N 1.271 110.070 108.800 -0.001 0.000 2.679 79 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.217 79 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.217 79 G C -2.096 172.804 174.900 -0.001 0.000 1.267 79 G CA 0.663 45.762 45.100 -0.001 0.000 0.799 79 G HN -0.147 8.050 8.290 -0.001 0.092 0.606 80 P HA 0.081 4.500 4.420 -0.001 0.000 0.275 80 P C -1.758 175.541 177.300 -0.001 0.000 1.276 80 P CA 0.010 63.109 63.100 -0.001 0.000 0.782 80 P CB -0.216 31.483 31.700 -0.002 0.000 0.851 81 S N 1.263 116.963 115.700 -0.001 0.000 2.565 81 S HA 0.023 4.492 4.470 -0.001 0.000 0.269 81 S C -1.169 173.430 174.600 -0.001 0.000 1.153 81 S CA -0.006 58.194 58.200 -0.001 0.000 0.835 81 S CB 1.318 64.518 63.200 -0.001 0.000 1.122 81 S HN -0.076 8.234 8.310 -0.001 0.000 0.462 82 S N 0.561 116.261 115.700 -0.001 0.000 3.662 82 S HA -0.106 4.363 4.470 -0.001 0.000 0.787 82 S C -0.076 174.524 174.600 -0.001 0.000 1.315 82 S CA 0.443 58.642 58.200 -0.001 0.000 1.186 82 S CB 0.188 63.388 63.200 -0.001 0.000 0.500 82 S HN 0.155 8.465 8.310 -0.001 0.000 0.528 83 G N 0.000 108.800 108.800 -0.001 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 83 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 83 G HN 0.000 8.290 8.290 -0.001 0.000 0.925