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 2jvr_1_A DATA FIRST_RESID 25 DATA SEQUENCE PAKRYRITMK NLPEGCSWQD LKDLARENSL ETTFSSVNTR DFDGTGALEF DATA SEQUENCE PSEEILVEAL ERLNNIEFRG SVITVERDDN 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 25 P HA 0.000 4.392 4.420 -0.047 0.000 0.216 25 P C 0.000 177.283 177.300 -0.029 0.000 1.155 25 P CA 0.000 63.065 63.100 -0.058 0.000 0.800 25 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 26 A N -0.007 122.804 122.820 -0.016 0.000 2.024 26 A HA -0.189 4.135 4.320 0.008 0.000 0.220 26 A C 0.484 178.082 177.584 0.024 0.000 1.164 26 A CA 1.723 53.765 52.037 0.009 0.000 0.643 26 A CB 0.124 19.138 19.000 0.023 0.000 0.806 26 A HN 0.062 8.198 8.150 -0.022 0.000 0.451 27 K N -3.998 116.417 120.400 0.024 0.000 2.469 27 K HA 0.212 4.563 4.320 0.051 0.000 0.268 27 K C -2.124 174.479 176.600 0.005 0.000 1.027 27 K CA -1.220 55.099 56.287 0.054 0.000 0.893 27 K CB 3.715 36.301 32.500 0.143 0.000 1.460 27 K HN -0.438 7.789 8.250 -0.002 0.021 0.449 28 R N -0.875 119.643 120.500 0.030 0.000 2.523 28 R HA 0.519 4.957 4.340 -0.140 -0.183 0.278 28 R C -1.410 174.923 176.300 0.054 0.000 1.150 28 R CA -0.456 55.621 56.100 -0.037 0.000 0.987 28 R CB 2.060 32.331 30.300 -0.049 0.000 1.232 28 R HN 0.206 8.522 8.270 0.077 0.000 0.424 29 Y N 0.446 120.749 120.300 0.005 0.000 2.669 29 Y HA 0.453 5.277 4.550 -0.003 -0.277 0.335 29 Y C -2.610 173.278 175.900 -0.020 0.000 1.116 29 Y CA -2.561 55.540 58.100 0.001 0.000 1.081 29 Y CB 3.406 41.874 38.460 0.014 0.000 1.297 29 Y HN 0.295 8.324 8.280 -0.418 0.000 0.484 30 R N 0.381 121.033 120.500 0.253 0.000 2.564 30 R HA 0.739 5.268 4.340 -0.020 -0.201 0.284 30 R C -1.746 174.674 176.300 0.199 0.000 1.031 30 R CA -1.719 54.450 56.100 0.114 0.000 0.904 30 R CB 4.341 34.632 30.300 -0.016 0.000 1.199 30 R HN 0.491 9.265 8.270 0.290 -0.330 0.443 31 I N 0.449 121.112 120.570 0.154 0.000 2.693 31 I HA 0.898 5.224 4.170 0.051 -0.126 0.303 31 I C -1.686 174.433 176.117 0.004 0.000 1.025 31 I CA -2.425 58.917 61.300 0.070 0.000 1.086 31 I CB 3.329 41.364 38.000 0.059 0.000 1.268 31 I HN 0.829 9.093 8.210 0.090 0.000 0.440 32 T N 5.504 120.061 114.554 0.004 0.000 2.882 32 T HA 0.358 4.873 4.350 -0.010 -0.172 0.287 32 T C -0.747 173.964 174.700 0.019 0.000 0.992 32 T CA 0.400 62.503 62.100 0.005 0.000 1.076 32 T CB 1.404 70.282 68.868 0.018 0.000 0.961 32 T HN 0.600 8.846 8.240 0.011 0.000 0.490 33 M N 6.072 125.692 119.600 0.033 0.000 2.124 33 M HA 0.535 5.214 4.480 0.052 -0.168 0.280 33 M C -2.367 173.998 176.300 0.108 0.000 0.954 33 M CA -0.538 54.797 55.300 0.058 0.000 0.958 33 M CB 3.051 35.678 32.600 0.044 0.000 1.611 33 M HN 0.975 9.192 8.290 0.027 0.089 0.449 34 K N 3.335 123.820 120.400 0.141 0.000 2.642 34 K HA 0.496 4.985 4.320 0.282 0.000 0.290 34 K C -2.489 174.246 176.600 0.225 0.000 1.006 34 K CA -0.564 55.858 56.287 0.226 0.000 0.869 34 K CB 4.079 36.692 32.500 0.187 0.000 1.499 34 K HN 0.514 8.830 8.250 0.110 0.000 0.403 35 N N 1.895 120.764 118.700 0.283 0.000 2.844 35 N HA 0.344 5.144 4.740 0.101 0.000 0.347 35 N C -1.324 174.115 175.510 -0.119 0.000 0.787 35 N CA 1.419 54.530 53.050 0.101 0.000 1.609 35 N CB 1.925 40.457 38.487 0.074 0.000 0.995 35 N HN 0.075 8.753 8.380 0.496 0.000 1.595 36 L N -3.061 117.932 121.223 -0.384 0.000 1.465 36 L HA 0.494 3.636 4.340 -1.996 0.000 0.144 36 L C -2.299 174.074 176.870 -0.828 0.000 1.333 36 L CA 2.323 56.584 54.840 -0.964 0.000 1.203 36 L CB 0.025 41.789 42.059 -0.492 0.000 2.504 36 L HN 0.254 8.762 8.230 -0.178 -0.385 0.485 37 P HA -0.003 4.318 4.420 -0.165 0.000 0.241 37 P C -1.066 176.222 177.300 -0.020 0.000 1.191 37 P CA 0.749 63.758 63.100 -0.151 0.000 0.771 37 P CB 0.079 31.724 31.700 -0.093 0.000 0.929 38 E N -0.869 119.377 120.200 0.077 0.000 2.141 38 E HA 0.121 4.519 4.350 0.080 0.000 0.259 38 E C -0.719 176.085 176.600 0.340 0.000 0.883 38 E CA -1.780 54.712 56.400 0.153 0.000 0.744 38 E CB -1.027 28.709 29.700 0.060 0.000 1.150 38 E HN -0.466 7.860 8.360 0.035 0.055 0.420 39 G N 5.001 113.950 108.800 0.248 0.000 3.284 39 G HA2 -0.074 4.165 3.960 0.128 0.000 0.251 39 G HA3 -0.074 4.111 3.960 0.118 -0.155 0.251 39 G C -0.105 174.848 174.900 0.088 0.000 0.913 39 G CA -0.681 44.512 45.100 0.156 0.000 1.947 39 G HN 0.495 8.885 8.290 0.167 0.000 0.635 40 C N 0.805 120.180 119.300 0.125 0.000 2.746 40 C HA -0.254 4.258 4.460 0.086 0.000 0.403 40 C C -0.819 174.253 174.990 0.136 0.000 1.270 40 C CA -0.645 58.461 59.018 0.147 0.000 1.978 40 C CB 0.406 28.330 27.740 0.306 0.000 2.724 40 C HN -0.398 7.872 8.230 0.186 0.071 0.678 41 S N -0.377 115.417 115.700 0.157 0.000 2.677 41 S HA 0.423 5.112 4.470 0.158 -0.125 0.304 41 S C 0.246 174.996 174.600 0.250 0.000 1.108 41 S CA -1.375 56.923 58.200 0.164 0.000 0.944 41 S CB 2.749 66.011 63.200 0.104 0.000 1.127 41 S HN -0.260 8.354 8.310 0.157 -0.210 0.511 42 W N 4.002 125.340 121.300 0.063 0.000 2.358 42 W HA -0.399 4.298 4.660 0.062 0.000 0.303 42 W C 0.439 177.000 176.519 0.070 0.000 1.208 42 W CA 3.505 60.889 57.345 0.065 0.000 1.274 42 W CB 0.927 30.427 29.460 0.067 0.000 1.138 42 W HN 0.256 8.910 8.180 0.340 -0.270 0.515 43 Q N -3.664 116.019 119.800 -0.194 0.000 2.181 43 Q HA -0.451 3.569 4.340 -0.534 0.000 0.205 43 Q C 1.857 177.730 176.000 -0.212 0.000 0.980 43 Q CA 3.196 58.821 55.803 -0.296 0.000 0.862 43 Q CB -1.095 27.565 28.738 -0.130 0.000 0.905 43 Q HN 0.389 8.661 8.270 0.004 0.000 0.429 44 D N 1.270 121.650 120.400 -0.032 0.000 2.120 44 D HA -0.140 4.569 4.640 0.114 0.000 0.202 44 D C 2.264 178.696 176.300 0.220 0.000 0.972 44 D CA 2.672 56.758 54.000 0.144 0.000 0.837 44 D CB -0.036 40.894 40.800 0.215 0.000 0.989 44 D HN -0.521 7.694 8.370 0.018 0.166 0.469 45 L N -0.380 120.933 121.223 0.150 0.000 2.093 45 L HA -0.341 3.953 4.340 -0.077 0.000 0.208 45 L C 2.107 178.886 176.870 -0.152 0.000 1.085 45 L CA 3.059 57.939 54.840 0.066 0.000 0.755 45 L CB -0.144 42.119 42.059 0.340 0.000 0.904 45 L HN 0.157 8.491 8.230 0.174 0.000 0.435 46 K N -0.422 119.581 120.400 -0.661 0.000 2.097 46 K HA -0.412 3.690 4.320 -0.364 0.000 0.205 46 K C 1.831 178.238 176.600 -0.321 0.000 1.050 46 K CA 4.017 59.880 56.287 -0.707 0.000 0.938 46 K CB -0.295 31.441 32.500 -1.274 0.000 0.718 46 K HN 0.277 7.980 8.250 -0.911 0.000 0.442 47 D N 0.360 120.612 120.400 -0.248 0.000 2.103 47 D HA -0.302 4.269 4.640 -0.115 0.000 0.190 47 D C 2.038 178.287 176.300 -0.086 0.000 0.997 47 D CA 3.360 57.292 54.000 -0.112 0.000 0.833 47 D CB -0.039 40.743 40.800 -0.031 0.000 0.961 47 D HN -0.500 7.696 8.370 -0.290 0.000 0.447 48 L N -0.831 120.323 121.223 -0.114 0.000 2.012 48 L HA -0.388 3.886 4.340 -0.110 0.000 0.210 48 L C 1.511 178.272 176.870 -0.182 0.000 1.073 48 L CA 3.164 57.870 54.840 -0.223 0.000 0.748 48 L CB -0.255 41.373 42.059 -0.718 0.000 0.891 48 L HN -0.073 8.110 8.230 -0.077 0.000 0.431 49 A N -1.481 121.243 122.820 -0.161 0.000 1.917 49 A HA -0.439 3.821 4.320 -0.099 0.000 0.219 49 A C 1.981 179.527 177.584 -0.064 0.000 1.182 49 A CA 3.166 55.152 52.037 -0.085 0.000 0.633 49 A CB -0.594 18.409 19.000 0.005 0.000 0.819 49 A HN 0.443 8.370 8.150 -0.181 0.114 0.448 50 R N -2.673 117.787 120.500 -0.067 0.000 2.092 50 R HA -0.221 4.234 4.340 -0.041 -0.139 0.231 50 R C 3.139 179.411 176.300 -0.046 0.000 1.119 50 R CA 2.973 59.042 56.100 -0.051 0.000 0.970 50 R CB -0.077 30.190 30.300 -0.055 0.000 0.864 50 R HN -0.153 8.054 8.270 -0.089 0.010 0.440 51 E N -1.645 118.524 120.200 -0.051 0.000 2.114 51 E HA -0.301 4.033 4.350 -0.028 0.000 0.199 51 E C 1.791 178.367 176.600 -0.040 0.000 1.008 51 E CA 2.479 58.855 56.400 -0.039 0.000 0.810 51 E CB -0.416 29.263 29.700 -0.035 0.000 0.739 51 E HN -0.314 7.944 8.360 -0.063 0.065 0.456 52 N N -3.745 114.922 118.700 -0.055 0.000 2.388 52 N HA 0.021 4.735 4.740 -0.044 0.000 0.176 52 N C 0.215 175.697 175.510 -0.046 0.000 1.062 52 N CA 1.111 54.129 53.050 -0.053 0.000 0.895 52 N CB 2.191 40.632 38.487 -0.076 0.000 1.018 52 N HN -0.267 7.953 8.380 -0.069 0.118 0.456 53 S N -5.450 110.223 115.700 -0.046 0.000 2.042 53 S HA -0.294 4.152 4.470 -0.040 0.000 0.252 53 S C -0.721 173.845 174.600 -0.056 0.000 1.373 53 S CA 1.565 59.739 58.200 -0.045 0.000 1.133 53 S CB -1.272 61.904 63.200 -0.039 0.000 1.435 53 S HN 0.090 8.370 8.310 -0.049 0.000 0.649 54 L N 2.177 123.367 121.223 -0.055 0.000 2.476 54 L HA 0.090 4.376 4.340 -0.090 0.000 0.255 54 L C -0.816 176.028 176.870 -0.044 0.000 1.218 54 L CA 1.138 55.943 54.840 -0.058 0.000 0.819 54 L CB 0.708 42.751 42.059 -0.026 0.000 1.119 54 L HN -0.326 7.874 8.230 -0.051 0.000 0.485 55 E N -1.505 118.664 120.200 -0.050 0.000 3.383 55 E HA 0.008 4.385 4.350 0.045 0.000 0.256 55 E C -1.107 175.537 176.600 0.072 0.000 1.197 55 E CA 0.846 57.245 56.400 -0.002 0.000 1.851 55 E CB 1.708 31.367 29.700 -0.068 0.000 2.128 55 E HN 0.634 8.937 8.360 -0.095 0.000 0.951 56 T N -4.054 110.450 114.554 -0.084 0.000 0.541 56 T HA -0.447 3.747 4.350 -0.260 0.000 0.774 56 T C 0.553 175.443 174.700 0.318 0.000 0.992 56 T CA 1.178 63.292 62.100 0.024 0.000 4.077 56 T CB -0.465 68.440 68.868 0.063 0.000 2.303 56 T HN -0.446 7.628 8.240 -0.277 0.000 0.398 57 T N 3.460 118.279 114.554 0.441 0.000 2.814 57 T HA -0.135 4.419 4.350 0.340 0.000 0.254 57 T C -0.003 174.884 174.700 0.311 0.000 1.037 57 T CA 3.659 65.965 62.100 0.342 0.000 1.143 57 T CB 0.832 69.867 68.868 0.277 0.000 0.866 57 T HN 0.105 8.597 8.240 0.420 0.000 0.431 58 F N -3.731 116.170 119.950 -0.082 0.000 2.900 58 F HA 0.198 4.534 4.527 -0.318 0.000 0.321 58 F C -3.589 171.806 175.800 -0.676 0.000 1.160 58 F CA -0.727 57.069 58.000 -0.340 0.000 0.890 58 F CB 1.384 40.243 39.000 -0.236 0.000 1.334 58 F HN -0.882 7.416 8.300 -0.004 0.000 0.459 59 S N -0.737 114.198 115.700 -1.274 0.000 2.540 59 S HA 0.298 4.187 4.470 -1.250 -0.169 0.275 59 S C -0.730 173.525 174.600 -0.576 0.000 1.123 59 S CA -1.756 55.730 58.200 -1.189 0.000 0.907 59 S CB 1.487 63.942 63.200 -1.242 0.000 1.081 59 S HN -0.035 7.601 8.310 -1.123 0.000 0.476 60 S N 7.226 122.707 115.700 -0.366 0.000 2.423 60 S HA 0.116 4.612 4.470 0.043 0.000 0.302 60 S C -1.406 173.151 174.600 -0.072 0.000 1.143 60 S CA 1.010 59.165 58.200 -0.076 0.000 1.080 60 S CB -0.860 62.319 63.200 -0.035 0.000 1.081 60 S HN 0.439 8.314 8.310 -0.541 0.110 0.522 61 V N 3.004 122.916 119.914 -0.002 0.000 3.158 61 V HA 0.545 4.873 4.120 0.025 -0.193 0.311 61 V C 0.992 177.126 176.094 0.066 0.000 1.181 61 V CA -2.728 59.608 62.300 0.061 0.000 1.054 61 V CB 3.390 35.328 31.823 0.191 0.000 1.085 61 V HN -0.446 7.752 8.190 0.015 0.000 0.446 62 N N -3.621 115.114 118.700 0.058 0.000 2.884 62 N HA -0.407 4.358 4.740 0.042 0.000 0.210 62 N C 1.061 176.578 175.510 0.011 0.000 0.941 62 N CA 2.839 55.916 53.050 0.046 0.000 1.131 62 N CB -1.670 36.863 38.487 0.076 0.000 0.965 62 N HN 0.859 9.272 8.380 0.054 0.000 0.591 63 T N -0.379 114.176 114.554 0.002 0.000 2.523 63 T HA -0.271 4.079 4.350 0.001 0.000 0.253 63 T C 0.085 174.767 174.700 -0.030 0.000 1.139 63 T CA 1.691 63.786 62.100 -0.008 0.000 1.230 63 T CB 0.419 69.284 68.868 -0.005 0.000 0.871 63 T HN -0.239 7.886 8.240 0.010 0.120 0.396 64 R N -0.977 119.490 120.500 -0.054 0.000 2.664 64 R HA 0.271 4.709 4.340 -0.094 -0.154 0.266 64 R C -2.447 173.777 176.300 -0.127 0.000 1.046 64 R CA -0.729 55.323 56.100 -0.080 0.000 0.885 64 R CB 2.421 32.694 30.300 -0.044 0.000 1.254 64 R HN -0.261 7.978 8.270 -0.052 0.000 0.465 65 D N -0.358 119.930 120.400 -0.188 0.000 4.630 65 D HA 0.013 4.588 4.640 -0.108 0.000 0.339 65 D C 1.109 177.319 176.300 -0.151 0.000 1.710 65 D CA 0.003 53.871 54.000 -0.221 0.000 0.986 65 D CB 0.943 41.489 40.800 -0.423 0.000 1.495 65 D HN -0.223 8.046 8.370 -0.168 0.000 0.670 66 F N -1.696 118.268 119.950 0.022 0.000 2.192 66 F HA -0.163 4.374 4.527 0.016 0.000 0.301 66 F C -0.308 175.504 175.800 0.020 0.000 1.079 66 F CA 1.992 60.004 58.000 0.019 0.000 1.303 66 F CB -0.070 38.941 39.000 0.019 0.000 1.024 66 F HN 0.184 8.334 8.300 -0.249 0.000 0.494 67 D N -3.888 116.319 120.400 -0.322 0.000 1.948 67 D HA -0.049 4.551 4.640 -0.067 0.000 0.376 67 D C -1.601 174.506 176.300 -0.322 0.000 1.209 67 D CA 0.715 54.619 54.000 -0.160 0.000 1.207 67 D CB 1.188 42.043 40.800 0.093 0.000 1.980 67 D HN -0.362 7.295 8.370 -1.163 0.015 0.471 68 G N -1.098 107.345 108.800 -0.595 0.000 2.354 68 G HA2 0.242 4.049 3.960 -0.254 0.000 0.285 68 G HA3 0.242 4.116 3.960 -0.143 0.000 0.285 68 G C -2.225 172.461 174.900 -0.356 0.000 1.390 68 G CA 0.273 45.172 45.100 -0.335 0.000 1.231 68 G HN -0.347 7.320 8.290 -1.039 0.000 0.603 69 T N 2.038 116.408 114.554 -0.307 0.000 2.940 69 T HA 0.568 4.927 4.350 0.014 0.000 0.288 69 T C -0.315 174.374 174.700 -0.019 0.000 1.033 69 T CA -2.528 59.510 62.100 -0.103 0.000 1.033 69 T CB 2.841 71.648 68.868 -0.102 0.000 1.079 69 T HN -0.467 7.591 8.240 -0.303 0.000 0.496 70 G N -1.075 107.753 108.800 0.046 0.000 2.462 70 G HA2 0.574 4.715 3.960 0.010 0.000 0.319 70 G HA3 0.574 4.585 3.960 0.085 0.000 0.319 70 G C -2.824 172.053 174.900 -0.038 0.000 1.171 70 G CA -2.116 43.001 45.100 0.028 0.000 0.920 70 G HN 0.535 8.873 8.290 0.079 0.000 0.499 71 A N 1.375 124.118 122.820 -0.128 0.000 2.651 71 A HA 0.823 5.239 4.320 -0.107 -0.161 0.290 71 A C -1.158 176.210 177.584 -0.359 0.000 1.185 71 A CA -0.853 51.083 52.037 -0.168 0.000 0.746 71 A CB 2.032 20.962 19.000 -0.116 0.000 1.213 71 A HN 0.148 8.096 8.150 -0.172 0.099 0.429 72 L N 4.134 125.165 121.223 -0.320 0.000 2.472 72 L HA 0.600 4.697 4.340 -0.713 -0.185 0.260 72 L C -0.268 176.313 176.870 -0.482 0.000 1.209 72 L CA -0.095 54.475 54.840 -0.450 0.000 0.817 72 L CB 0.791 42.745 42.059 -0.174 0.000 1.106 72 L HN 0.332 8.462 8.230 -0.166 0.000 0.479 73 E N -0.866 118.968 120.200 -0.610 0.000 2.356 73 E HA 0.509 4.615 4.350 -0.685 -0.166 0.275 73 E C -2.246 174.105 176.600 -0.416 0.000 0.904 73 E CA -1.669 54.373 56.400 -0.596 0.000 0.757 73 E CB 4.492 33.861 29.700 -0.550 0.000 1.232 73 E HN 0.449 8.412 8.360 -0.662 0.000 0.442 74 F N 3.091 122.391 119.950 -1.084 0.000 2.645 74 F HA 0.700 5.059 4.527 -0.279 0.000 0.310 74 F C -2.321 173.227 175.800 -0.419 0.000 1.102 74 F CA -2.945 54.721 58.000 -0.557 0.000 0.952 74 F CB 3.737 42.618 39.000 -0.197 0.000 1.326 74 F HN -0.335 6.958 8.300 -1.678 0.000 0.456 75 P HA 0.021 4.411 4.420 -0.297 -0.148 0.242 75 P C -2.313 174.903 177.300 -0.139 0.000 1.197 75 P CA 0.495 63.306 63.100 -0.481 0.000 0.765 75 P CB 0.329 31.695 31.700 -0.556 0.000 0.936 76 S N -3.315 112.516 115.700 0.218 0.000 2.720 76 S HA 0.251 4.855 4.470 0.224 0.000 0.278 76 S C -0.069 174.834 174.600 0.505 0.000 1.172 76 S CA -1.398 57.027 58.200 0.375 0.000 1.019 76 S CB 2.053 65.491 63.200 0.396 0.000 1.049 76 S HN -0.559 7.963 8.310 0.446 0.056 0.483 77 E N 6.208 126.585 120.200 0.295 0.000 2.396 77 E HA -0.436 3.870 4.350 -0.073 0.000 0.200 77 E C 1.025 177.623 176.600 -0.003 0.000 1.023 77 E CA 3.021 59.465 56.400 0.073 0.000 0.857 77 E CB -0.889 28.812 29.700 0.002 0.000 0.775 77 E HN 0.712 9.209 8.360 0.227 0.000 0.525 78 E N -0.155 120.094 120.200 0.081 0.000 2.086 78 E HA -0.331 4.020 4.350 0.001 0.000 0.200 78 E C 2.295 178.890 176.600 -0.009 0.000 1.012 78 E CA 2.862 59.282 56.400 0.034 0.000 0.812 78 E CB -0.529 29.210 29.700 0.066 0.000 0.743 78 E HN 0.283 8.672 8.360 0.149 0.060 0.453 79 I N -2.522 118.069 120.570 0.035 0.000 2.353 79 I HA -0.345 3.776 4.170 -0.082 0.000 0.248 79 I C 1.723 177.803 176.117 -0.062 0.000 1.119 79 I CA 3.139 64.422 61.300 -0.027 0.000 1.417 79 I CB -0.431 37.492 38.000 -0.128 0.000 1.078 79 I HN -0.431 7.882 8.210 0.173 0.000 0.421 80 L N 1.437 122.485 121.223 -0.292 0.000 1.970 80 L HA -0.259 3.741 4.340 -0.567 0.000 0.212 80 L C 1.471 178.152 176.870 -0.315 0.000 1.071 80 L CA 3.590 58.023 54.840 -0.677 0.000 0.751 80 L CB -0.698 40.447 42.059 -1.524 0.000 0.889 80 L HN -0.832 7.193 8.230 -0.218 0.075 0.432 81 V N -0.693 119.081 119.914 -0.232 0.000 2.427 81 V HA -0.502 3.534 4.120 -0.139 0.000 0.248 81 V C 2.131 178.166 176.094 -0.097 0.000 1.051 81 V CA 4.677 66.893 62.300 -0.139 0.000 1.048 81 V CB -0.632 31.131 31.823 -0.100 0.000 0.666 81 V HN 0.112 8.161 8.190 -0.234 0.000 0.456 82 E N -0.271 119.877 120.200 -0.087 0.000 2.026 82 E HA -0.439 3.878 4.350 -0.055 0.000 0.206 82 E C 2.565 179.126 176.600 -0.066 0.000 1.028 82 E CA 3.141 59.501 56.400 -0.067 0.000 0.845 82 E CB -0.462 29.199 29.700 -0.066 0.000 0.772 82 E HN -0.321 7.982 8.360 -0.094 0.000 0.462 83 A N -0.685 122.092 122.820 -0.071 0.000 1.940 83 A HA -0.227 4.062 4.320 -0.052 0.000 0.219 83 A C 2.538 180.088 177.584 -0.057 0.000 1.176 83 A CA 2.989 54.991 52.037 -0.058 0.000 0.631 83 A CB -0.689 18.285 19.000 -0.045 0.000 0.814 83 A HN -0.287 7.817 8.150 -0.078 0.000 0.446 84 L N -6.265 114.915 121.223 -0.072 0.000 2.261 84 L HA -0.192 4.119 4.340 -0.048 0.000 0.216 84 L C 1.023 177.866 176.870 -0.046 0.000 1.114 84 L CA 2.266 57.070 54.840 -0.061 0.000 0.777 84 L CB -0.408 41.605 42.059 -0.077 0.000 0.910 84 L HN -0.291 7.881 8.230 -0.097 0.000 0.440 85 E N -5.190 114.982 120.200 -0.047 0.000 2.583 85 E HA 0.069 4.400 4.350 -0.031 0.000 0.213 85 E C 0.307 176.887 176.600 -0.033 0.000 0.989 85 E CA 0.147 56.526 56.400 -0.036 0.000 0.991 85 E CB 0.887 30.566 29.700 -0.035 0.000 1.040 85 E HN -0.210 7.983 8.360 -0.056 0.134 0.481 86 R N -1.587 118.890 120.500 -0.037 0.000 2.412 86 R HA 0.129 4.450 4.340 -0.031 0.000 0.212 86 R C 0.730 177.007 176.300 -0.039 0.000 0.878 86 R CA 0.600 56.678 56.100 -0.037 0.000 1.022 86 R CB 1.690 31.964 30.300 -0.043 0.000 1.265 86 R HN -0.242 7.858 8.270 -0.043 0.144 0.620 87 L N -3.847 117.351 121.223 -0.041 0.000 2.966 87 L HA 0.102 4.413 4.340 -0.048 0.000 0.262 87 L C -0.919 175.937 176.870 -0.025 0.000 1.165 87 L CA -0.788 54.026 54.840 -0.045 0.000 0.978 87 L CB 1.109 43.130 42.059 -0.064 0.000 1.337 87 L HN -0.076 8.011 8.230 -0.042 0.118 0.563 88 N N 0.606 119.294 118.700 -0.019 0.000 2.399 88 N HA -0.138 4.678 4.740 -0.003 -0.078 0.259 88 N C -0.422 175.088 175.510 0.000 0.000 1.160 88 N CA 0.503 53.548 53.050 -0.008 0.000 0.946 88 N CB -0.278 38.201 38.487 -0.013 0.000 1.156 88 N HN -0.731 7.634 8.380 -0.025 0.000 0.489 89 N N 3.004 121.711 118.700 0.012 0.000 2.746 89 N HA -0.440 4.420 4.740 0.030 -0.102 0.250 89 N C -1.643 173.879 175.510 0.020 0.000 1.055 89 N CA 1.526 54.588 53.050 0.019 0.000 0.699 89 N CB -0.802 37.693 38.487 0.013 0.000 0.919 89 N HN 0.156 8.459 8.380 0.016 0.086 0.548 90 I N -6.322 114.263 120.570 0.025 0.000 2.525 90 I HA 0.324 4.509 4.170 0.025 0.000 0.301 90 I C -1.608 174.548 176.117 0.065 0.000 0.992 90 I CA -1.707 59.610 61.300 0.028 0.000 1.162 90 I CB 2.540 40.542 38.000 0.004 0.000 1.332 90 I HN -0.055 8.171 8.210 0.027 0.000 0.458 91 E N 5.461 125.703 120.200 0.070 0.000 2.259 91 E HA 0.020 4.600 4.350 0.123 -0.157 0.281 91 E C -1.251 175.451 176.600 0.170 0.000 1.037 91 E CA -0.425 56.039 56.400 0.106 0.000 0.854 91 E CB 0.931 30.671 29.700 0.067 0.000 1.051 91 E HN 0.316 8.705 8.360 0.049 0.000 0.409 92 F N 8.531 128.488 119.950 0.011 0.000 2.300 92 F HA 0.239 4.772 4.527 0.010 0.000 0.364 92 F C -0.586 175.219 175.800 0.010 0.000 1.090 92 F CA -2.544 55.464 58.000 0.013 0.000 1.200 92 F CB 0.063 39.078 39.000 0.025 0.000 1.493 92 F HN 0.639 8.995 8.300 0.296 0.122 0.518 93 R N 4.534 125.190 120.500 0.261 0.000 3.701 93 R HA -0.377 4.014 4.340 0.084 0.000 0.276 93 R C -0.294 176.004 176.300 -0.003 0.000 1.150 93 R CA 0.909 57.063 56.100 0.090 0.000 0.763 93 R CB -2.710 27.634 30.300 0.072 0.000 1.147 93 R HN 0.773 9.196 8.270 0.255 0.000 0.489 94 G N -6.498 102.309 108.800 0.012 0.000 2.184 94 G HA2 -0.348 3.614 3.960 0.003 0.000 0.206 94 G HA3 -0.348 3.592 3.960 -0.034 0.000 0.206 94 G C -0.411 174.468 174.900 -0.035 0.000 0.995 94 G CA -0.355 44.736 45.100 -0.016 0.000 0.651 94 G HN 0.030 8.594 8.290 0.063 -0.237 0.511 95 S N 0.678 116.347 115.700 -0.052 0.000 2.713 95 S HA 0.214 4.666 4.470 -0.030 0.000 0.296 95 S C -1.658 172.998 174.600 0.093 0.000 1.114 95 S CA -0.552 57.630 58.200 -0.030 0.000 0.997 95 S CB 2.366 65.468 63.200 -0.165 0.000 1.249 95 S HN -0.281 7.866 8.310 -0.031 0.143 0.534 96 V N -1.791 118.203 119.914 0.133 0.000 3.114 96 V HA 0.827 5.274 4.120 0.207 -0.203 0.308 96 V C -1.932 174.284 176.094 0.203 0.000 1.168 96 V CA -2.176 60.222 62.300 0.163 0.000 1.015 96 V CB 3.720 35.593 31.823 0.084 0.000 1.050 96 V HN 0.155 8.758 8.190 0.113 -0.344 0.433 97 I N -2.488 118.182 120.570 0.166 0.000 2.730 97 I HA 0.507 4.898 4.170 0.157 -0.126 0.298 97 I C -1.685 174.474 176.117 0.071 0.000 1.089 97 I CA -1.827 59.553 61.300 0.133 0.000 1.041 97 I CB 3.384 41.450 38.000 0.110 0.000 1.235 97 I HN 0.785 9.073 8.210 0.129 0.000 0.423 98 T N 5.980 120.575 114.554 0.068 0.000 2.829 98 T HA 0.479 5.036 4.350 0.028 -0.190 0.280 98 T C -1.345 173.379 174.700 0.040 0.000 0.999 98 T CA -0.568 61.558 62.100 0.043 0.000 0.983 98 T CB 1.572 70.465 68.868 0.042 0.000 0.968 98 T HN 0.768 8.949 8.240 0.093 0.116 0.446 99 V N 0.853 120.778 119.914 0.018 0.000 2.841 99 V HA 1.044 5.365 4.120 0.020 -0.189 0.310 99 V C -1.929 174.162 176.094 -0.005 0.000 1.090 99 V CA -3.231 59.074 62.300 0.008 0.000 0.930 99 V CB 3.537 35.356 31.823 -0.005 0.000 1.014 99 V HN 0.376 8.864 8.190 0.009 -0.292 0.425 100 E N 3.200 123.397 120.200 -0.006 0.000 2.388 100 E HA 0.427 4.758 4.350 -0.031 0.000 0.280 100 E C -1.604 174.986 176.600 -0.016 0.000 1.019 100 E CA -1.724 54.667 56.400 -0.016 0.000 0.806 100 E CB 3.916 33.614 29.700 -0.004 0.000 1.246 100 E HN 0.514 8.876 8.360 0.003 0.000 0.443 101 R N 1.195 121.676 120.500 -0.032 0.000 2.537 101 R HA -0.242 4.091 4.340 -0.013 0.000 0.281 101 R C -0.775 175.530 176.300 0.007 0.000 0.988 101 R CA 1.410 57.498 56.100 -0.020 0.000 1.077 101 R CB -0.579 29.697 30.300 -0.039 0.000 0.932 101 R HN 0.550 8.794 8.270 -0.043 0.000 0.409 102 D N 3.185 123.601 120.400 0.027 0.000 2.486 102 D HA 0.211 4.861 4.640 0.017 0.000 0.243 102 D C -0.145 176.171 176.300 0.027 0.000 1.146 102 D CA 1.103 55.117 54.000 0.023 0.000 0.821 102 D CB 2.080 42.890 40.800 0.017 0.000 1.201 102 D HN 0.614 9.013 8.370 0.048 0.000 0.525 103 D N -2.744 117.681 120.400 0.043 0.000 2.527 103 D HA 0.052 4.708 4.640 0.028 0.000 0.224 103 D C -0.419 175.905 176.300 0.041 0.000 1.217 103 D CA -0.011 54.013 54.000 0.040 0.000 0.819 103 D CB 0.634 41.461 40.800 0.044 0.000 1.061 103 D HN -0.376 8.031 8.370 0.061 0.000 0.515 104 N N 0.000 118.722 118.700 0.037 0.000 1.763 104 N HA 0.000 4.757 4.740 0.028 0.000 0.220 104 N CA 0.000 53.067 53.050 0.029 0.000 0.885 104 N CB 0.000 38.511 38.487 0.040 0.000 1.341 104 N HN 0.000 8.400 8.380 0.034 0.000 0.667