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 1f6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRIAKRTAI NKTKKADVKA IADAWQINGE KELELLQQIA QKPGALRILN DATA SEQUENCE HSLRLAAMTA HGKGERVNED YLRQAFRELD LDVDISTLLR N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N -1.357 114.342 115.700 -0.001 0.000 2.558 2 S HA 0.013 4.482 4.470 -0.001 0.000 0.291 2 S C -0.273 174.326 174.600 -0.001 0.000 1.306 2 S CA 0.824 59.023 58.200 -0.001 0.000 1.056 2 S CB 1.135 64.334 63.200 -0.001 0.000 0.836 2 S HN -0.264 8.046 8.310 -0.001 0.000 0.504 3 R N 3.409 123.908 120.500 -0.001 0.000 2.893 3 R HA 0.246 4.586 4.340 -0.001 0.000 0.317 3 R C -0.973 175.326 176.300 -0.001 0.000 1.239 3 R CA -1.145 54.954 56.100 -0.001 0.000 1.128 3 R CB -1.022 29.277 30.300 -0.002 0.000 1.377 3 R HN 0.586 8.855 8.270 -0.002 0.000 0.583 4 I N -1.281 119.288 120.570 -0.001 0.000 2.710 4 I HA -0.145 4.024 4.170 -0.002 0.000 0.286 4 I C 0.178 176.295 176.117 -0.001 0.000 1.181 4 I CA -0.069 61.230 61.300 -0.001 0.000 1.430 4 I CB 0.381 38.380 38.000 -0.001 0.000 1.367 4 I HN -0.620 7.499 8.210 -0.001 0.090 0.577 5 A N 6.922 129.742 122.820 -0.001 0.000 2.260 5 A HA 0.128 4.448 4.320 -0.000 0.000 0.278 5 A C -0.038 177.546 177.584 0.000 0.000 1.269 5 A CA -0.648 51.389 52.037 -0.001 0.000 0.824 5 A CB 0.937 19.937 19.000 -0.001 0.000 1.238 5 A HN -0.131 8.018 8.150 -0.002 0.000 0.507 6 K N 0.480 120.881 120.400 0.001 0.000 2.110 6 K HA -0.031 4.290 4.320 0.001 0.000 0.260 6 K C -0.273 176.328 176.600 0.001 0.000 1.126 6 K CA -0.481 55.806 56.287 0.001 0.000 1.005 6 K CB -1.382 31.119 32.500 0.002 0.000 1.336 6 K HN 0.348 8.598 8.250 0.001 0.000 0.369 7 R N 2.629 123.130 120.500 0.001 0.000 2.873 7 R HA -0.293 4.048 4.340 0.001 0.000 0.267 7 R C 0.056 176.358 176.300 0.003 0.000 1.009 7 R CA 2.109 58.210 56.100 0.002 0.000 1.152 7 R CB 0.301 30.602 30.300 0.001 0.000 1.047 7 R HN -0.215 8.055 8.270 0.001 0.000 0.470 8 T N -4.253 110.303 114.554 0.004 0.000 6.386 8 T HA -0.449 3.904 4.350 0.006 0.000 0.278 8 T C -0.716 173.987 174.700 0.006 0.000 2.163 8 T CA 1.648 63.751 62.100 0.005 0.000 3.541 8 T CB -1.646 67.224 68.868 0.004 0.000 1.383 8 T HN 0.161 8.403 8.240 0.003 0.000 1.186 9 A N -1.256 121.567 122.820 0.005 0.000 2.297 9 A HA -0.222 4.101 4.320 0.005 0.000 0.279 9 A C -0.428 177.161 177.584 0.008 0.000 1.219 9 A CA 0.871 52.912 52.037 0.006 0.000 0.827 9 A CB 0.693 19.696 19.000 0.005 0.000 1.129 9 A HN -0.652 7.433 8.150 0.004 0.068 0.511 10 I N -1.122 119.453 120.570 0.009 0.000 2.395 10 I HA -0.075 4.102 4.170 0.012 0.000 0.282 10 I C -1.539 174.587 176.117 0.014 0.000 1.107 10 I CA -0.678 60.629 61.300 0.011 0.000 1.210 10 I CB -0.852 37.154 38.000 0.011 0.000 1.456 10 I HN -0.389 7.826 8.210 0.008 0.000 0.504 11 N N 5.837 124.547 118.700 0.015 0.000 2.405 11 N HA -0.129 4.620 4.740 0.015 0.000 0.260 11 N C 0.007 175.532 175.510 0.025 0.000 1.152 11 N CA 0.426 53.487 53.050 0.018 0.000 0.948 11 N CB 0.616 39.113 38.487 0.016 0.000 1.111 11 N HN -0.429 7.960 8.380 0.015 0.000 0.485 12 K N 3.147 123.563 120.400 0.027 0.000 3.104 12 K HA -0.356 3.981 4.320 0.029 0.000 0.285 12 K C -1.051 175.566 176.600 0.028 0.000 1.136 12 K CA 1.243 57.549 56.287 0.032 0.000 0.842 12 K CB -1.327 31.200 32.500 0.045 0.000 1.217 12 K HN 0.547 8.811 8.250 0.024 0.000 0.467 13 T N -5.782 108.786 114.554 0.024 0.000 0.544 13 T HA -0.485 3.876 4.350 0.019 0.000 0.774 13 T C -0.175 174.541 174.700 0.027 0.000 0.992 13 T CA 1.758 63.871 62.100 0.021 0.000 4.075 13 T CB -0.457 68.421 68.868 0.017 0.000 2.302 13 T HN -0.669 7.409 8.240 0.021 0.175 0.398 14 K N -0.510 119.905 120.400 0.024 0.000 2.190 14 K HA -0.090 4.251 4.320 0.035 0.000 0.202 14 K C 2.685 179.302 176.600 0.029 0.000 1.045 14 K CA 2.205 58.510 56.287 0.029 0.000 0.976 14 K CB -0.044 32.470 32.500 0.023 0.000 0.849 14 K HN 0.072 8.334 8.250 0.020 0.000 0.468 15 K N 1.449 121.862 120.400 0.021 0.000 2.057 15 K HA -0.209 4.123 4.320 0.020 0.000 0.206 15 K C 0.969 177.580 176.600 0.019 0.000 1.050 15 K CA 2.428 58.726 56.287 0.019 0.000 0.935 15 K CB -0.272 32.235 32.500 0.013 0.000 0.715 15 K HN -0.054 8.208 8.250 0.018 0.000 0.439 16 A N -3.767 119.064 122.820 0.018 0.000 2.411 16 A HA 0.161 4.485 4.320 0.007 0.000 0.251 16 A C 0.375 177.973 177.584 0.023 0.000 1.317 16 A CA 0.025 52.070 52.037 0.013 0.000 0.904 16 A CB -1.366 17.639 19.000 0.009 0.000 0.993 16 A HN 0.056 8.217 8.150 0.018 0.000 0.504 17 D N -0.490 119.933 120.400 0.038 0.000 2.178 17 D HA -0.170 4.572 4.640 0.059 -0.066 0.202 17 D C 0.542 176.889 176.300 0.078 0.000 0.974 17 D CA 2.883 56.920 54.000 0.062 0.000 0.841 17 D CB 0.605 41.448 40.800 0.072 0.000 0.953 17 D HN -0.288 7.880 8.370 0.036 0.223 0.478 18 V N -2.910 117.044 119.914 0.068 0.000 3.621 18 V HA -0.023 4.175 4.120 0.130 0.000 0.263 18 V C 0.264 176.360 176.094 0.004 0.000 1.272 18 V CA 1.241 63.590 62.300 0.082 0.000 1.080 18 V CB 0.464 32.350 31.823 0.105 0.000 0.816 18 V HN -0.618 7.588 8.190 0.052 0.016 0.451 19 K N 0.131 120.525 120.400 -0.011 0.000 2.186 19 K HA -0.101 4.187 4.320 -0.054 0.000 0.202 19 K C 1.263 177.814 176.600 -0.083 0.000 1.052 19 K CA 2.191 58.451 56.287 -0.044 0.000 0.965 19 K CB -0.670 31.815 32.500 -0.025 0.000 0.746 19 K HN -0.412 7.745 8.250 0.007 0.098 0.457 20 A N -0.265 122.521 122.820 -0.056 0.000 1.898 20 A HA -0.164 4.120 4.320 -0.061 0.000 0.216 20 A C 1.681 179.171 177.584 -0.157 0.000 1.181 20 A CA 2.858 54.860 52.037 -0.057 0.000 0.620 20 A CB -0.665 18.343 19.000 0.014 0.000 0.819 20 A HN -0.232 7.796 8.150 -0.024 0.108 0.442 21 I N -4.035 116.422 120.570 -0.188 0.000 2.479 21 I HA -0.371 3.684 4.170 -0.191 0.000 0.258 21 I C 1.196 176.750 176.117 -0.938 0.000 1.165 21 I CA 1.004 61.997 61.300 -0.513 0.000 1.422 21 I CB -1.987 35.621 38.000 -0.652 0.000 1.087 21 I HN -0.217 7.929 8.210 -0.107 0.000 0.441 22 A N -1.212 121.291 122.820 -0.529 0.000 1.881 22 A HA -0.003 3.968 4.320 -0.581 0.000 0.210 22 A C 0.311 177.655 177.584 -0.400 0.000 1.239 22 A CA 1.436 53.195 52.037 -0.464 0.000 0.629 22 A CB 1.218 20.071 19.000 -0.244 0.000 0.906 22 A HN -0.625 7.143 8.150 -0.333 0.182 0.460 23 D N -3.044 117.201 120.400 -0.259 0.000 2.370 23 D HA 0.005 4.551 4.640 -0.157 0.000 0.230 23 D C 0.408 176.629 176.300 -0.131 0.000 1.143 23 D CA 0.213 54.115 54.000 -0.164 0.000 0.834 23 D CB 0.100 40.844 40.800 -0.093 0.000 0.944 23 D HN -0.613 7.628 8.370 -0.216 0.000 0.504 24 A N -0.398 122.296 122.820 -0.210 0.000 1.909 24 A HA 0.131 4.486 4.320 0.059 0.000 0.209 24 A C -0.716 177.002 177.584 0.222 0.000 1.247 24 A CA 1.798 53.859 52.037 0.040 0.000 0.660 24 A CB 0.746 19.882 19.000 0.227 0.000 0.910 24 A HN 0.131 7.928 8.150 -0.431 0.094 0.465 25 W N -4.573 116.690 121.300 -0.061 0.000 1.836 25 W HA 0.108 4.766 4.660 -0.004 0.000 0.639 25 W C 0.174 176.723 176.519 0.049 0.000 1.404 25 W CA -3.661 53.679 57.345 -0.008 0.000 1.272 25 W CB -0.359 29.087 29.460 -0.022 0.000 3.422 25 W HN -0.628 7.081 8.180 -0.785 0.000 0.765 26 Q N 1.176 121.206 119.800 0.383 0.000 2.580 26 Q HA -0.211 4.224 4.340 0.158 0.000 0.232 26 Q C -0.035 176.058 176.000 0.156 0.000 1.326 26 Q CA 0.661 56.609 55.803 0.242 0.000 0.887 26 Q CB -1.726 27.172 28.738 0.266 0.000 1.617 26 Q HN 0.242 8.863 8.270 0.586 0.000 0.554 27 I N 2.867 123.462 120.570 0.041 0.000 4.312 27 I HA 0.191 4.357 4.170 -0.007 0.000 0.324 27 I C -1.138 174.974 176.117 -0.008 0.000 1.298 27 I CA -0.443 60.842 61.300 -0.025 0.000 1.231 27 I CB 0.984 38.909 38.000 -0.125 0.000 1.152 27 I HN 0.176 8.389 8.210 0.040 0.021 0.421 28 N N -1.585 117.118 118.700 0.005 0.000 2.216 28 N HA -0.036 4.705 4.740 0.002 0.000 0.282 28 N C -0.034 175.484 175.510 0.013 0.000 0.914 28 N CA 1.143 54.195 53.050 0.003 0.000 0.805 28 N CB 2.351 40.834 38.487 -0.006 0.000 1.883 28 N HN -0.572 7.818 8.380 0.017 0.000 0.871 29 G N -2.101 106.711 108.800 0.020 0.000 2.481 29 G HA2 -0.331 3.649 3.960 0.034 0.000 0.200 29 G HA3 -0.331 3.640 3.960 0.018 0.000 0.200 29 G C -1.093 173.819 174.900 0.019 0.000 1.012 29 G CA 0.729 45.843 45.100 0.023 0.000 0.676 29 G HN 0.294 8.596 8.290 0.019 0.000 0.488 30 E N 0.492 120.699 120.200 0.012 0.000 2.421 30 E HA -0.066 4.291 4.350 0.012 0.000 0.209 30 E C 0.682 177.286 176.600 0.007 0.000 0.871 30 E CA 0.379 56.785 56.400 0.009 0.000 1.064 30 E CB 0.053 29.756 29.700 0.005 0.000 1.075 30 E HN 0.133 8.432 8.360 0.008 0.066 0.513 31 K N -1.147 119.254 120.400 0.002 0.000 2.243 31 K HA -0.154 4.164 4.320 -0.003 0.000 0.201 31 K C 1.340 177.940 176.600 -0.001 0.000 1.051 31 K CA 3.094 59.379 56.287 -0.004 0.000 0.970 31 K CB -0.522 31.970 32.500 -0.014 0.000 0.755 31 K HN 0.249 8.499 8.250 0.001 0.000 0.465 32 E N -0.477 119.728 120.200 0.009 0.000 2.122 32 E HA -0.088 4.570 4.350 0.013 -0.300 0.190 32 E C 1.800 178.425 176.600 0.042 0.000 0.977 32 E CA 2.450 58.865 56.400 0.027 0.000 0.820 32 E CB -0.994 28.737 29.700 0.050 0.000 0.770 32 E HN 0.164 8.506 8.360 0.011 0.025 0.462 33 L N -4.104 117.140 121.223 0.035 0.000 2.127 33 L HA -0.293 4.071 4.340 0.040 0.000 0.211 33 L C 1.711 178.596 176.870 0.025 0.000 1.089 33 L CA 3.029 57.889 54.840 0.032 0.000 0.757 33 L CB -0.838 41.236 42.059 0.024 0.000 0.899 33 L HN -0.267 7.980 8.230 0.030 0.000 0.434 34 E N -0.728 119.483 120.200 0.018 0.000 2.017 34 E HA -0.395 3.962 4.350 0.012 0.000 0.193 34 E C 2.065 178.675 176.600 0.017 0.000 0.997 34 E CA 2.932 59.340 56.400 0.014 0.000 0.804 34 E CB -0.056 29.648 29.700 0.007 0.000 0.757 34 E HN -0.716 7.638 8.360 0.016 0.016 0.448 35 L N -0.550 120.685 121.223 0.020 0.000 1.978 35 L HA -0.305 4.046 4.340 0.017 0.000 0.218 35 L C 2.350 179.238 176.870 0.031 0.000 1.075 35 L CA 3.264 58.120 54.840 0.025 0.000 0.767 35 L CB -0.348 41.731 42.059 0.033 0.000 0.890 35 L HN -0.881 7.359 8.230 0.017 0.000 0.434 36 L N -2.535 118.713 121.223 0.042 0.000 2.275 36 L HA -0.274 4.085 4.340 0.032 0.000 0.215 36 L C 2.528 179.411 176.870 0.022 0.000 1.119 36 L CA 2.282 57.143 54.840 0.034 0.000 0.790 36 L CB -1.506 40.578 42.059 0.041 0.000 0.919 36 L HN -0.512 7.749 8.230 0.051 0.000 0.443 37 Q N -1.147 118.665 119.800 0.020 0.000 2.439 37 Q HA -0.285 4.063 4.340 0.013 0.000 0.211 37 Q C 0.834 176.841 176.000 0.011 0.000 0.978 37 Q CA 2.292 58.104 55.803 0.014 0.000 0.897 37 Q CB 0.131 28.876 28.738 0.013 0.000 0.956 37 Q HN -0.261 7.770 8.270 0.023 0.252 0.483 38 Q N -6.025 113.783 119.800 0.013 0.000 1.989 38 Q HA 0.213 4.558 4.340 0.008 0.000 0.215 38 Q C -1.730 174.277 176.000 0.012 0.000 0.809 38 Q CA -0.368 55.441 55.803 0.010 0.000 1.024 38 Q CB 2.083 30.827 28.738 0.009 0.000 1.236 38 Q HN -0.320 7.767 8.270 0.016 0.193 0.429 39 I N -1.535 119.043 120.570 0.014 0.000 4.033 39 I HA 0.107 4.285 4.170 0.013 0.000 0.296 39 I C 1.200 177.322 176.117 0.009 0.000 1.210 39 I CA -0.291 61.018 61.300 0.015 0.000 1.341 39 I CB 1.728 39.742 38.000 0.024 0.000 1.369 39 I HN -0.328 7.746 8.210 0.015 0.145 0.453 40 A N -0.530 122.294 122.820 0.006 0.000 2.206 40 A HA -0.091 4.225 4.320 -0.006 0.000 0.211 40 A C 0.558 178.142 177.584 -0.001 0.000 1.158 40 A CA 2.229 54.265 52.037 -0.002 0.000 0.761 40 A CB -0.236 18.762 19.000 -0.005 0.000 0.801 40 A HN -0.704 7.452 8.150 0.010 0.000 0.473 41 Q N -4.867 114.935 119.800 0.002 0.000 2.352 41 Q HA 0.079 4.419 4.340 0.000 0.000 0.212 41 Q C -0.320 175.682 176.000 0.002 0.000 0.888 41 Q CA 0.754 56.558 55.803 0.002 0.000 0.934 41 Q CB 1.038 29.778 28.738 0.003 0.000 1.093 41 Q HN 0.086 8.276 8.270 0.005 0.083 0.523 42 K N -4.420 115.983 120.400 0.004 0.000 3.012 42 K HA 0.496 4.818 4.320 0.004 0.000 0.207 42 K C -2.227 174.376 176.600 0.006 0.000 1.130 42 K CA -2.398 53.891 56.287 0.005 0.000 1.021 42 K CB -1.075 31.428 32.500 0.006 0.000 0.736 42 K HN -0.847 7.232 8.250 0.005 0.174 0.448 43 P HA -0.104 4.382 4.420 0.008 -0.061 0.206 43 P C 0.386 177.689 177.300 0.005 0.000 1.212 43 P CA 1.566 64.668 63.100 0.005 0.000 0.919 43 P CB 0.122 31.822 31.700 -0.001 0.000 0.755 44 G N -2.264 106.537 108.800 0.003 0.000 2.180 44 G HA2 -0.406 3.555 3.960 0.002 0.000 0.263 44 G HA3 -0.406 3.650 3.960 0.004 -0.093 0.263 44 G C -0.695 174.208 174.900 0.006 0.000 0.989 44 G CA 1.238 46.340 45.100 0.003 0.000 0.692 44 G HN 0.398 8.688 8.290 0.000 0.000 0.526 45 A N -3.451 119.374 122.820 0.008 0.000 2.736 45 A HA 0.127 4.454 4.320 0.012 0.000 0.222 45 A C 0.182 177.776 177.584 0.016 0.000 1.267 45 A CA -0.241 51.804 52.037 0.013 0.000 1.026 45 A CB -0.287 18.723 19.000 0.017 0.000 1.281 45 A HN -0.290 7.794 8.150 0.006 0.070 0.577 46 L N -0.311 120.917 121.223 0.009 0.000 1.929 46 L HA -0.342 4.209 4.340 0.011 -0.204 0.229 46 L C 1.262 178.142 176.870 0.018 0.000 1.086 46 L CA 3.153 57.996 54.840 0.006 0.000 0.798 46 L CB -0.085 41.964 42.059 -0.017 0.000 0.898 46 L HN -0.186 8.047 8.230 0.004 0.000 0.436 47 R N -5.210 115.297 120.500 0.012 0.000 2.310 47 R HA -0.510 3.845 4.340 0.024 0.000 0.188 47 R C 2.397 178.724 176.300 0.045 0.000 1.034 47 R CA 3.056 59.170 56.100 0.023 0.000 0.330 47 R CB -1.453 28.855 30.300 0.014 0.000 0.678 47 R HN 0.136 8.407 8.270 0.002 0.000 0.243 48 I N -1.627 118.965 120.570 0.037 0.000 2.074 48 I HA -0.358 3.828 4.170 0.026 0.000 0.238 48 I C 2.553 178.724 176.117 0.090 0.000 1.037 48 I CA 3.050 64.377 61.300 0.045 0.000 1.301 48 I CB -0.891 37.132 38.000 0.038 0.000 1.016 48 I HN -0.116 8.119 8.210 0.026 -0.009 0.400 49 L N -6.154 115.131 121.223 0.102 0.000 2.341 49 L HA -0.063 4.402 4.340 0.207 0.000 0.214 49 L C 1.360 178.310 176.870 0.133 0.000 1.115 49 L CA 1.736 56.676 54.840 0.167 0.000 0.820 49 L CB -1.099 41.071 42.059 0.184 0.000 0.944 49 L HN -0.073 8.204 8.230 0.078 0.000 0.452 50 N N 0.423 119.159 118.700 0.061 0.000 2.205 50 N HA -0.437 4.255 4.740 -0.079 0.000 0.186 50 N C 1.933 177.450 175.510 0.012 0.000 1.015 50 N CA 3.065 56.109 53.050 -0.010 0.000 0.862 50 N CB 0.195 38.670 38.487 -0.019 0.000 0.986 50 N HN -0.371 7.797 8.380 0.056 0.245 0.429 51 H N -0.150 118.910 119.070 -0.017 0.000 2.437 51 H HA -0.276 4.260 4.556 -0.033 0.000 0.296 51 H C 0.345 175.657 175.328 -0.028 0.000 1.121 51 H CA 2.844 58.879 56.048 -0.022 0.000 1.255 51 H CB -0.041 29.716 29.762 -0.010 0.000 1.366 51 H HN -0.049 8.314 8.280 0.180 0.024 0.512 52 S N -5.975 109.685 115.700 -0.067 0.000 2.733 52 S HA 0.155 4.475 4.470 -0.251 0.000 0.247 52 S C 0.326 174.884 174.600 -0.069 0.000 1.043 52 S CA -0.013 58.127 58.200 -0.099 0.000 1.066 52 S CB 2.023 65.228 63.200 0.008 0.000 1.045 52 S HN -0.378 7.845 8.310 0.088 0.139 0.586 53 L N 4.102 125.247 121.223 -0.130 0.000 2.509 53 L HA 0.097 3.926 4.340 -0.852 0.000 0.222 53 L C 0.462 176.981 176.870 -0.584 0.000 1.123 53 L CA -0.115 54.427 54.840 -0.496 0.000 0.856 53 L CB -0.450 41.414 42.059 -0.324 0.000 0.985 53 L HN 0.195 8.158 8.230 -0.047 0.238 0.456 54 R N 0.597 120.888 120.500 -0.348 0.000 2.249 54 R HA -0.284 3.898 4.340 -0.263 0.000 0.230 54 R C 1.675 177.783 176.300 -0.320 0.000 1.121 54 R CA 2.920 58.848 56.100 -0.286 0.000 0.997 54 R CB -0.546 29.635 30.300 -0.198 0.000 0.867 54 R HN -0.230 7.834 8.270 -0.258 0.051 0.465 55 L N -1.078 119.903 121.223 -0.402 0.000 2.093 55 L HA -0.221 4.027 4.340 -0.153 0.000 0.208 55 L C 1.425 178.140 176.870 -0.257 0.000 1.085 55 L CA 2.055 56.731 54.840 -0.274 0.000 0.755 55 L CB -0.941 40.984 42.059 -0.222 0.000 0.904 55 L HN -0.752 7.152 8.230 -0.447 0.058 0.435 56 A N -1.949 120.402 122.820 -0.782 0.000 2.001 56 A HA -0.500 3.800 4.320 -0.034 0.000 0.224 56 A C 0.794 178.396 177.584 0.030 0.000 1.203 56 A CA 2.860 54.575 52.037 -0.536 0.000 0.667 56 A CB -0.667 17.698 19.000 -1.058 0.000 0.823 56 A HN -0.096 7.190 8.150 -1.226 0.128 0.473 57 A N -5.772 117.015 122.820 -0.055 0.000 2.035 57 A HA 0.016 4.383 4.320 0.079 0.000 0.208 57 A C -0.284 177.335 177.584 0.059 0.000 1.206 57 A CA -0.181 51.873 52.037 0.027 0.000 0.773 57 A CB 0.950 19.934 19.000 -0.025 0.000 0.878 57 A HN -0.773 7.241 8.150 -0.176 0.031 0.469 58 M N 0.351 119.971 119.600 0.034 0.000 2.760 58 M HA -0.163 4.336 4.480 0.030 0.000 0.314 58 M C -0.224 176.175 176.300 0.166 0.000 1.582 58 M CA 1.114 56.447 55.300 0.056 0.000 1.484 58 M CB -0.369 32.221 32.600 -0.017 0.000 1.621 58 M HN -0.732 7.454 8.290 -0.033 0.085 0.470 59 T N 5.433 120.043 114.554 0.094 0.000 3.244 59 T HA 0.098 4.427 4.350 -0.036 0.000 0.254 59 T C -0.597 174.098 174.700 -0.010 0.000 1.024 59 T CA 0.307 62.404 62.100 -0.005 0.000 0.920 59 T CB -0.250 68.575 68.868 -0.073 0.000 1.042 59 T HN 0.064 8.338 8.240 0.057 0.000 0.572 60 A N -0.143 122.716 122.820 0.065 0.000 2.508 60 A HA 0.078 4.416 4.320 0.030 0.000 0.250 60 A C -0.527 177.144 177.584 0.144 0.000 1.208 60 A CA -0.439 51.637 52.037 0.064 0.000 0.960 60 A CB -0.146 18.880 19.000 0.043 0.000 1.099 60 A HN -0.389 7.719 8.150 0.092 0.097 0.542 61 H N 0.854 119.966 119.070 0.069 0.000 3.283 61 H HA -0.306 4.285 4.556 0.058 0.000 0.203 61 H C -0.258 175.105 175.328 0.059 0.000 0.731 61 H CA -0.775 55.322 56.048 0.081 0.000 1.361 61 H CB -0.179 29.673 29.762 0.150 0.000 1.504 61 H HN 0.003 8.456 8.280 0.264 -0.014 0.497 62 G N 4.027 112.941 108.800 0.191 0.000 2.821 62 G HA2 -0.065 3.902 3.960 0.012 0.000 0.289 62 G HA3 -0.065 3.928 3.960 0.055 0.000 0.289 62 G C -0.908 173.964 174.900 -0.047 0.000 0.771 62 G CA 0.045 45.170 45.100 0.042 0.000 1.908 62 G HN 0.408 8.848 8.290 0.250 0.000 0.539 63 K N 2.138 122.419 120.400 -0.198 0.000 1.960 63 K HA 0.003 4.254 4.320 -0.114 0.000 0.118 63 K C -1.061 175.381 176.600 -0.262 0.000 2.331 63 K CA 0.519 56.669 56.287 -0.228 0.000 1.182 63 K CB 1.462 33.809 32.500 -0.254 0.000 2.595 63 K HN -0.016 8.091 8.250 -0.203 0.021 0.428 64 G N 0.141 108.693 108.800 -0.413 0.000 1.980 64 G HA2 0.083 3.986 3.960 -0.096 0.000 0.298 64 G HA3 0.083 4.230 3.960 -0.157 -0.281 0.298 64 G C -3.155 171.698 174.900 -0.079 0.000 1.505 64 G CA 1.066 46.053 45.100 -0.190 0.000 1.158 64 G HN -0.624 7.240 8.290 -0.710 0.000 0.557 65 E N -2.123 118.113 120.200 0.060 0.000 2.397 65 E HA 0.306 4.870 4.350 0.357 0.000 0.293 65 E C -1.509 175.236 176.600 0.242 0.000 0.930 65 E CA -1.536 55.032 56.400 0.281 0.000 0.793 65 E CB 1.986 31.919 29.700 0.388 0.000 1.259 65 E HN -0.300 8.076 8.360 0.027 0.000 0.406 66 R N 3.034 123.732 120.500 0.330 0.000 2.900 66 R HA 0.011 4.422 4.340 0.118 0.000 0.198 66 R C -1.000 175.386 176.300 0.143 0.000 1.053 66 R CA 0.329 56.549 56.100 0.201 0.000 1.132 66 R CB 0.734 31.147 30.300 0.188 0.000 1.041 66 R HN 0.437 8.962 8.270 0.425 0.000 0.499 67 V N -2.512 117.462 119.914 0.101 0.000 2.811 67 V HA 0.070 4.125 4.120 -0.108 0.000 0.266 67 V C -1.610 174.511 176.094 0.044 0.000 0.872 67 V CA 0.129 62.430 62.300 0.002 0.000 0.992 67 V CB -0.082 31.724 31.823 -0.030 0.000 1.016 67 V HN 0.058 8.314 8.190 0.110 0.000 0.496 68 N N 1.013 119.784 118.700 0.118 0.000 3.398 68 N HA -0.005 4.767 4.740 0.053 0.000 0.284 68 N C -0.255 175.305 175.510 0.083 0.000 1.287 68 N CA 0.172 53.268 53.050 0.077 0.000 0.762 68 N CB 1.700 40.211 38.487 0.040 0.000 1.669 68 N HN -0.592 7.935 8.380 0.246 0.000 0.353 69 E N -0.648 119.558 120.200 0.010 0.000 2.187 69 E HA -0.442 3.848 4.350 -0.100 0.000 0.199 69 E C 0.424 176.972 176.600 -0.088 0.000 1.004 69 E CA 2.939 59.301 56.400 -0.063 0.000 0.813 69 E CB -0.187 29.472 29.700 -0.069 0.000 0.736 69 E HN 0.497 8.860 8.360 0.005 0.000 0.468 70 D N -0.882 119.509 120.400 -0.016 0.000 2.103 70 D HA -0.180 4.430 4.640 -0.049 0.000 0.199 70 D C 1.746 178.055 176.300 0.014 0.000 0.978 70 D CA 2.626 56.620 54.000 -0.010 0.000 0.829 70 D CB -0.990 39.827 40.800 0.029 0.000 0.981 70 D HN 0.147 8.499 8.370 0.013 0.026 0.464 71 Y N 0.912 121.205 120.300 -0.011 0.000 2.100 71 Y HA -0.518 4.163 4.550 0.079 -0.083 0.267 71 Y C 0.731 176.681 175.900 0.085 0.000 1.250 71 Y CA 2.485 60.616 58.100 0.053 0.000 1.105 71 Y CB -0.515 37.981 38.460 0.060 0.000 0.924 71 Y HN -0.328 7.997 8.280 0.198 0.074 0.508 72 L N -3.101 117.772 121.223 -0.583 0.000 1.978 72 L HA -0.631 3.074 4.340 -1.059 0.000 0.218 72 L C 2.290 178.911 176.870 -0.416 0.000 1.075 72 L CA 3.488 57.669 54.840 -1.100 0.000 0.767 72 L CB -1.222 39.825 42.059 -1.687 0.000 0.890 72 L HN -0.675 7.386 8.230 -0.283 -0.000 0.434 73 R N -1.948 118.435 120.500 -0.195 0.000 2.081 73 R HA -0.380 4.422 4.340 0.769 0.000 0.235 73 R C 2.703 179.151 176.300 0.246 0.000 1.131 73 R CA 3.377 59.636 56.100 0.264 0.000 0.960 73 R CB -0.362 30.024 30.300 0.143 0.000 0.856 73 R HN -0.185 7.907 8.270 -0.296 0.000 0.436 74 Q N -2.341 117.531 119.800 0.120 0.000 2.500 74 Q HA -0.202 4.260 4.340 0.114 -0.053 0.213 74 Q C 0.797 176.914 176.000 0.195 0.000 0.974 74 Q CA 1.875 57.761 55.803 0.139 0.000 0.918 74 Q CB -0.326 28.498 28.738 0.145 0.000 0.980 74 Q HN -0.250 7.995 8.270 0.056 0.059 0.505 75 A N -0.271 122.671 122.820 0.204 0.000 1.881 75 A HA 0.044 4.587 4.320 0.372 0.000 0.210 75 A C 0.317 178.102 177.584 0.336 0.000 1.239 75 A CA 1.384 53.578 52.037 0.263 0.000 0.629 75 A CB 0.642 19.642 19.000 -0.001 0.000 0.906 75 A HN -0.474 7.548 8.150 0.169 0.230 0.460 76 F N -3.671 116.392 119.950 0.189 0.000 2.713 76 F HA 0.219 4.782 4.527 0.001 -0.035 0.294 76 F C -1.017 174.854 175.800 0.119 0.000 1.152 76 F CA -0.387 57.679 58.000 0.111 0.000 1.385 76 F CB -0.194 38.898 39.000 0.153 0.000 0.981 76 F HN -0.178 8.698 8.300 0.961 0.000 0.514 77 R N -2.094 118.355 120.500 -0.084 0.000 3.071 77 R HA 0.102 4.179 4.340 -0.437 0.000 0.138 77 R C -0.197 176.065 176.300 -0.063 0.000 0.826 77 R CA 0.277 56.223 56.100 -0.257 0.000 1.659 77 R CB 1.955 32.136 30.300 -0.199 0.000 1.678 77 R HN -0.425 7.840 8.270 0.145 0.092 0.514 78 E N 0.486 120.705 120.200 0.031 0.000 2.284 78 E HA -0.260 4.103 4.350 0.021 0.000 0.200 78 E C 0.734 177.348 176.600 0.024 0.000 1.008 78 E CA 2.456 58.877 56.400 0.036 0.000 0.829 78 E CB -0.913 28.827 29.700 0.067 0.000 0.744 78 E HN -0.415 7.893 8.360 0.087 0.104 0.491 79 L N -2.180 119.061 121.223 0.031 0.000 2.208 79 L HA -0.068 4.293 4.340 0.035 0.000 0.196 79 L C 0.590 177.462 176.870 0.002 0.000 1.130 79 L CA 2.181 57.041 54.840 0.034 0.000 0.791 79 L CB 0.890 42.994 42.059 0.073 0.000 0.969 79 L HN -0.318 7.880 8.230 0.034 0.052 0.468 80 D N -8.236 112.151 120.400 -0.022 0.000 1.707 80 D HA -0.174 4.434 4.640 -0.052 0.000 0.835 80 D C -1.272 175.013 176.300 -0.024 0.000 0.337 80 D CA 0.062 54.046 54.000 -0.027 0.000 1.351 80 D CB 0.515 41.321 40.800 0.010 0.000 0.996 80 D HN 0.085 8.434 8.370 -0.035 0.000 0.370 81 L N -0.506 120.747 121.223 0.049 0.000 3.223 81 L HA -0.194 4.338 4.340 0.320 0.000 0.573 81 L C -1.573 175.450 176.870 0.255 0.000 1.328 81 L CA 0.816 55.785 54.840 0.214 0.000 0.992 81 L CB -2.490 39.591 42.059 0.036 0.000 1.794 81 L HN -0.299 7.961 8.230 0.050 0.000 0.823 82 D N -3.318 117.265 120.400 0.304 0.000 1.756 82 D HA 0.030 4.495 4.640 -0.292 0.000 0.648 82 D C -0.248 176.096 176.300 0.074 0.000 0.769 82 D CA 0.688 54.683 54.000 -0.008 0.000 1.133 82 D CB 1.698 42.491 40.800 -0.011 0.000 1.444 82 D HN 0.046 8.829 8.370 0.480 -0.126 0.482 83 V N -1.655 118.401 119.914 0.238 0.000 3.184 83 V HA 0.086 4.300 4.120 0.156 0.000 0.214 83 V C 0.977 177.155 176.094 0.140 0.000 1.570 83 V CA 1.577 63.970 62.300 0.155 0.000 1.160 83 V CB 2.745 34.608 31.823 0.066 0.000 1.098 83 V HN -0.655 7.928 8.190 0.262 -0.236 0.483 84 D N 1.461 121.925 120.400 0.108 0.000 2.144 84 D HA -0.157 4.518 4.640 0.059 0.000 0.199 84 D C 1.083 177.396 176.300 0.023 0.000 0.984 84 D CA 3.253 57.291 54.000 0.065 0.000 0.834 84 D CB 0.153 40.989 40.800 0.060 0.000 0.955 84 D HN -0.437 8.186 8.370 0.112 -0.185 0.465 85 I N -5.617 114.916 120.570 -0.061 0.000 3.684 85 I HA 0.155 4.214 4.170 -0.185 0.000 0.304 85 I C 0.380 176.297 176.117 -0.333 0.000 1.278 85 I CA -1.277 59.847 61.300 -0.293 0.000 1.272 85 I CB -0.994 36.679 38.000 -0.545 0.000 1.029 85 I HN -0.391 7.816 8.210 0.014 0.012 0.458 86 S N 0.890 116.584 115.700 -0.010 0.000 2.375 86 S HA -0.118 4.520 4.470 0.281 0.000 0.231 86 S C 0.190 174.817 174.600 0.044 0.000 1.319 86 S CA 1.111 59.425 58.200 0.191 0.000 0.983 86 S CB 0.981 64.339 63.200 0.262 0.000 0.889 86 S HN -0.540 7.606 8.310 0.093 0.219 0.489 87 T N 1.079 115.666 114.554 0.055 0.000 3.145 87 T HA 0.083 4.436 4.350 0.006 0.000 0.255 87 T C -1.230 173.484 174.700 0.024 0.000 1.039 87 T CA 0.701 62.815 62.100 0.023 0.000 0.928 87 T CB -0.387 68.494 68.868 0.021 0.000 1.029 87 T HN -0.119 8.168 8.240 0.077 0.000 0.554 88 L N 0.450 121.693 121.223 0.034 0.000 2.316 88 L HA 0.494 4.849 4.340 0.024 0.000 0.280 88 L C -1.562 175.328 176.870 0.033 0.000 1.006 88 L CA -0.684 54.175 54.840 0.031 0.000 0.836 88 L CB -0.226 41.853 42.059 0.033 0.000 1.221 88 L HN -0.553 7.615 8.230 0.047 0.090 0.418 89 L N -0.994 120.248 121.223 0.030 0.000 2.681 89 L HA 0.222 4.586 4.340 0.040 0.000 0.163 89 L C 0.088 176.976 176.870 0.031 0.000 1.188 89 L CA 0.277 55.140 54.840 0.037 0.000 0.944 89 L CB -0.170 41.919 42.059 0.050 0.000 1.835 89 L HN 0.002 8.247 8.230 0.026 0.000 0.510 90 R N 1.697 122.214 120.500 0.028 0.000 3.325 90 R HA -0.069 4.285 4.340 0.022 0.000 0.269 90 R C 0.354 176.664 176.300 0.018 0.000 1.073 90 R CA 0.247 56.361 56.100 0.022 0.000 1.142 90 R CB -0.703 29.608 30.300 0.019 0.000 1.050 90 R HN -0.037 8.250 8.270 0.029 0.000 0.513 91 N N 0.000 118.709 118.700 0.014 0.000 1.763 91 N HA 0.000 4.747 4.740 0.012 0.000 0.220 91 N CA 0.000 53.057 53.050 0.012 0.000 0.885 91 N CB 0.000 38.493 38.487 0.010 0.000 1.341 91 N HN 0.000 8.388 8.380 0.014 0.000 0.667