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 1or5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SALTVDDLKK LLAETAGEDD SVDLAGELDT PFVDLGYDSL ALLETAAVLQ DATA SEQUENCE QRYGIALTDE TVGRLGTPRE LLDEVNTTPA TA 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 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.609 174.600 0.016 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 A N 3.658 126.490 122.820 0.020 0.000 1.832 2 A HA -0.014 4.337 4.320 0.052 0.000 0.214 2 A C -0.819 176.789 177.584 0.041 0.000 1.204 2 A CA 1.319 53.383 52.037 0.046 0.000 0.606 2 A CB 0.397 19.442 19.000 0.075 0.000 0.849 2 A HN 0.665 8.917 8.150 0.010 -0.097 0.445 3 L N -1.363 119.867 121.223 0.011 0.000 2.325 3 L HA 0.266 4.624 4.340 0.031 0.000 0.278 3 L C -1.536 175.332 176.870 -0.003 0.000 1.023 3 L CA -0.411 54.433 54.840 0.006 0.000 0.811 3 L CB 1.749 43.793 42.059 -0.025 0.000 1.249 3 L HN -0.605 7.791 8.230 -0.017 -0.176 0.431 4 T N 2.038 116.596 114.554 0.006 0.000 2.888 4 T HA 0.167 4.514 4.350 -0.005 0.000 0.288 4 T C 0.725 175.428 174.700 0.005 0.000 1.063 4 T CA -2.881 59.220 62.100 0.002 0.000 1.010 4 T CB 2.881 71.751 68.868 0.004 0.000 1.214 4 T HN -0.140 8.109 8.240 0.016 0.000 0.533 5 V N 1.303 121.216 119.914 -0.002 0.000 3.026 5 V HA -0.199 3.925 4.120 0.006 0.000 0.265 5 V C 0.502 176.599 176.094 0.005 0.000 1.121 5 V CA 2.618 64.917 62.300 -0.002 0.000 1.142 5 V CB -0.240 31.572 31.823 -0.019 0.000 0.730 5 V HN 0.529 8.714 8.190 -0.007 0.000 0.503 6 D N 1.143 121.547 120.400 0.007 0.000 2.110 6 D HA -0.102 4.544 4.640 0.009 0.000 0.202 6 D C 1.447 177.760 176.300 0.022 0.000 0.975 6 D CA 3.917 57.924 54.000 0.012 0.000 0.839 6 D CB -0.222 40.585 40.800 0.010 0.000 0.996 6 D HN -0.596 7.715 8.370 0.006 0.062 0.464 7 D N -0.755 119.660 120.400 0.025 0.000 2.219 7 D HA -0.137 4.523 4.640 0.033 0.000 0.205 7 D C 2.162 178.486 176.300 0.040 0.000 0.970 7 D CA 2.713 56.734 54.000 0.034 0.000 0.851 7 D CB -0.010 40.813 40.800 0.039 0.000 0.943 7 D HN 0.081 8.464 8.370 0.021 0.000 0.488 8 L N -0.556 120.688 121.223 0.036 0.000 2.068 8 L HA -0.150 4.220 4.340 0.050 0.000 0.204 8 L C 1.037 177.943 176.870 0.059 0.000 1.076 8 L CA 2.552 57.420 54.840 0.046 0.000 0.753 8 L CB -0.361 41.721 42.059 0.039 0.000 0.910 8 L HN 0.354 8.583 8.230 0.028 0.018 0.439 9 K N -0.375 120.052 120.400 0.045 0.000 2.020 9 K HA -0.480 3.871 4.320 0.051 0.000 0.212 9 K C 1.755 178.397 176.600 0.069 0.000 1.050 9 K CA 3.854 60.169 56.287 0.046 0.000 0.929 9 K CB -0.277 32.234 32.500 0.019 0.000 0.714 9 K HN 0.101 8.228 8.250 0.031 0.142 0.443 10 K N -2.115 118.318 120.400 0.055 0.000 2.113 10 K HA -0.300 4.056 4.320 0.060 0.000 0.208 10 K C 2.161 178.802 176.600 0.068 0.000 1.047 10 K CA 2.961 59.282 56.287 0.057 0.000 0.928 10 K CB -0.650 31.876 32.500 0.042 0.000 0.716 10 K HN -0.418 7.858 8.250 0.043 0.000 0.446 11 L N -0.659 120.605 121.223 0.069 0.000 2.156 11 L HA -0.176 4.199 4.340 0.058 0.000 0.208 11 L C 2.199 179.127 176.870 0.097 0.000 1.095 11 L CA 2.213 57.094 54.840 0.069 0.000 0.770 11 L CB -0.070 42.026 42.059 0.061 0.000 0.914 11 L HN -0.722 7.423 8.230 0.064 0.124 0.439 12 L N -1.026 120.281 121.223 0.141 0.000 2.027 12 L HA -0.461 4.026 4.340 0.246 0.000 0.206 12 L C 1.661 178.719 176.870 0.314 0.000 1.074 12 L CA 3.320 58.320 54.840 0.268 0.000 0.745 12 L CB -0.526 41.690 42.059 0.261 0.000 0.898 12 L HN 0.269 8.328 8.230 0.120 0.243 0.433 13 A N -0.461 122.505 122.820 0.243 0.000 1.835 13 A HA -0.266 4.211 4.320 0.262 0.000 0.215 13 A C 1.874 179.509 177.584 0.084 0.000 1.199 13 A CA 2.572 54.721 52.037 0.187 0.000 0.615 13 A CB -0.830 18.252 19.000 0.137 0.000 0.838 13 A HN 0.202 8.463 8.150 0.185 0.000 0.444 14 E N -2.820 117.419 120.200 0.066 0.000 2.164 14 E HA -0.436 3.930 4.350 0.028 0.000 0.206 14 E C 2.209 178.817 176.600 0.013 0.000 1.032 14 E CA 2.725 59.146 56.400 0.035 0.000 0.832 14 E CB -0.035 29.686 29.700 0.034 0.000 0.742 14 E HN -0.402 8.003 8.360 0.074 0.000 0.460 15 T N -0.926 113.638 114.554 0.016 0.000 2.706 15 T HA -0.201 4.135 4.350 -0.023 0.000 0.255 15 T C 0.934 175.585 174.700 -0.082 0.000 1.048 15 T CA 3.531 65.618 62.100 -0.021 0.000 1.153 15 T CB 0.556 69.419 68.868 -0.007 0.000 0.865 15 T HN -0.574 7.694 8.240 0.046 0.000 0.414 16 A N -0.426 122.313 122.820 -0.135 0.000 1.829 16 A HA -0.146 3.948 4.320 -0.376 0.000 0.216 16 A C -0.169 177.291 177.584 -0.206 0.000 1.207 16 A CA 1.916 53.739 52.037 -0.356 0.000 0.622 16 A CB 0.626 19.047 19.000 -0.964 0.000 0.846 16 A HN 0.486 8.485 8.150 -0.047 0.122 0.447 17 G N -2.339 106.400 108.800 -0.102 0.000 2.678 17 G HA2 -0.204 3.788 3.960 -0.005 0.000 0.175 17 G HA3 -0.204 3.722 3.960 -0.056 0.000 0.175 17 G C -1.128 173.776 174.900 0.005 0.000 1.078 17 G CA -0.564 44.514 45.100 -0.037 0.000 0.864 17 G HN -0.025 8.180 8.290 -0.035 0.064 0.521 18 E N 1.034 121.283 120.200 0.082 0.000 3.167 18 E HA 0.215 4.614 4.350 0.083 0.000 0.212 18 E C -1.550 175.109 176.600 0.099 0.000 1.143 18 E CA -1.126 55.349 56.400 0.124 0.000 1.002 18 E CB 0.604 30.467 29.700 0.271 0.000 1.315 18 E HN 0.135 8.565 8.360 0.116 0.000 0.422 19 D N 0.868 121.305 120.400 0.061 0.000 2.973 19 D HA 0.104 4.777 4.640 0.054 0.000 0.263 19 D C -0.897 175.426 176.300 0.038 0.000 1.266 19 D CA -0.581 53.447 54.000 0.047 0.000 0.975 19 D CB -1.337 39.484 40.800 0.034 0.000 1.032 19 D HN 0.188 8.586 8.370 0.047 0.000 0.510 20 D N -0.296 120.130 120.400 0.044 0.000 2.119 20 D HA 0.079 4.736 4.640 0.028 0.000 0.311 20 D C 0.060 176.380 176.300 0.033 0.000 1.155 20 D CA 1.142 55.163 54.000 0.034 0.000 1.036 20 D CB 1.765 42.585 40.800 0.034 0.000 1.855 20 D HN -0.278 8.073 8.370 0.056 0.053 0.523 21 S N -0.160 115.565 115.700 0.042 0.000 2.645 21 S HA 0.105 4.590 4.470 0.026 0.000 0.168 21 S C -0.817 173.806 174.600 0.039 0.000 0.988 21 S CA 0.546 58.766 58.200 0.033 0.000 1.132 21 S CB 0.011 63.228 63.200 0.027 0.000 1.691 21 S HN -0.246 8.097 8.310 0.056 0.000 0.457 22 V N 4.586 124.528 119.914 0.047 0.000 2.525 22 V HA 0.083 4.229 4.120 0.043 0.000 0.326 22 V C -1.996 174.103 176.094 0.009 0.000 1.477 22 V CA -1.416 60.911 62.300 0.046 0.000 1.579 22 V CB -0.441 31.440 31.823 0.096 0.000 1.489 22 V HN 0.201 8.420 8.190 0.049 0.000 0.541 23 D N 4.516 124.914 120.400 -0.003 0.000 2.435 23 D HA 0.042 4.677 4.640 -0.009 0.000 0.230 23 D C 0.316 176.592 176.300 -0.040 0.000 1.215 23 D CA 0.112 54.102 54.000 -0.015 0.000 0.947 23 D CB 0.356 41.149 40.800 -0.012 0.000 1.048 23 D HN -0.444 7.859 8.370 0.002 0.068 0.512 24 L N 5.281 126.474 121.223 -0.051 0.000 2.056 24 L HA -0.275 4.103 4.340 -0.111 -0.105 0.207 24 L C 1.671 178.500 176.870 -0.070 0.000 1.078 24 L CA 2.592 57.382 54.840 -0.082 0.000 0.749 24 L CB 0.053 42.060 42.059 -0.086 0.000 0.901 24 L HN -0.383 7.825 8.230 -0.037 0.000 0.433 25 A N -2.798 119.994 122.820 -0.046 0.000 2.042 25 A HA -0.254 4.042 4.320 -0.041 0.000 0.222 25 A C 0.964 178.523 177.584 -0.042 0.000 1.167 25 A CA 1.994 54.008 52.037 -0.039 0.000 0.649 25 A CB -0.738 18.247 19.000 -0.025 0.000 0.809 25 A HN 0.118 8.247 8.150 -0.035 0.000 0.457 26 G N -2.974 105.800 108.800 -0.043 0.000 4.098 26 G HA2 0.099 4.036 3.960 -0.038 0.000 0.300 26 G HA3 0.099 4.040 3.960 -0.032 0.000 0.300 26 G C -1.054 173.813 174.900 -0.055 0.000 1.187 26 G CA -0.579 44.496 45.100 -0.041 0.000 0.964 26 G HN -0.713 7.395 8.290 -0.043 0.156 0.559 27 E N -1.251 118.903 120.200 -0.076 0.000 2.619 27 E HA 0.070 4.366 4.350 -0.090 0.000 0.320 27 E C -1.710 174.800 176.600 -0.151 0.000 1.085 27 E CA 0.631 56.969 56.400 -0.103 0.000 0.638 27 E CB 1.395 31.036 29.700 -0.099 0.000 1.315 27 E HN 0.184 8.369 8.360 -0.078 0.129 0.407 28 L N 1.997 123.136 121.223 -0.141 0.000 2.614 28 L HA 0.181 4.384 4.340 -0.228 0.000 0.185 28 L C 1.229 177.991 176.870 -0.180 0.000 1.098 28 L CA 1.474 56.211 54.840 -0.171 0.000 0.852 28 L CB 0.578 42.565 42.059 -0.119 0.000 1.213 28 L HN -0.137 8.027 8.230 -0.110 0.000 0.491 29 D N -0.629 119.696 120.400 -0.124 0.000 2.158 29 D HA -0.201 4.379 4.640 -0.100 0.000 0.197 29 D C 0.388 176.614 176.300 -0.124 0.000 0.995 29 D CA 2.217 56.154 54.000 -0.105 0.000 0.846 29 D CB -0.158 40.598 40.800 -0.073 0.000 0.941 29 D HN -0.335 7.974 8.370 -0.101 0.000 0.456 30 T N 2.038 116.510 114.554 -0.137 0.000 2.867 30 T HA 0.114 4.406 4.350 -0.097 0.000 0.297 30 T C -1.868 172.706 174.700 -0.210 0.000 0.989 30 T CA 0.333 62.351 62.100 -0.136 0.000 1.159 30 T CB 0.700 69.500 68.868 -0.114 0.000 0.928 30 T HN -0.255 7.896 8.240 -0.132 0.010 0.538 31 P HA 0.190 4.611 4.420 -0.242 -0.146 0.279 31 P C 0.674 177.914 177.300 -0.099 0.000 1.239 31 P CA -1.013 62.002 63.100 -0.141 0.000 0.789 31 P CB 0.769 32.452 31.700 -0.028 0.000 0.933 32 F N 3.247 123.193 119.950 -0.007 0.000 2.085 32 F HA -0.483 4.032 4.527 -0.020 0.000 0.299 32 F C 2.034 177.867 175.800 0.055 0.000 1.096 32 F CA 4.729 62.742 58.000 0.022 0.000 1.227 32 F CB -0.767 38.275 39.000 0.070 0.000 0.983 32 F HN 0.748 8.806 8.300 -0.242 0.097 0.482 33 V N -2.073 117.986 119.914 0.242 0.000 2.439 33 V HA -0.507 3.705 4.120 0.154 0.000 0.253 33 V C 1.238 177.391 176.094 0.098 0.000 1.074 33 V CA 3.212 65.600 62.300 0.146 0.000 1.076 33 V CB 0.196 32.083 31.823 0.105 0.000 0.664 33 V HN -0.060 8.292 8.190 0.258 -0.007 0.461 34 D N -1.719 118.721 120.400 0.067 0.000 2.091 34 D HA -0.178 4.482 4.640 0.033 0.000 0.199 34 D C 1.715 178.041 176.300 0.043 0.000 0.980 34 D CA 2.693 56.713 54.000 0.033 0.000 0.831 34 D CB 0.421 41.219 40.800 -0.004 0.000 0.987 34 D HN -0.026 8.227 8.370 0.058 0.152 0.460 35 L N -1.775 119.476 121.223 0.047 0.000 1.899 35 L HA -0.243 4.117 4.340 0.033 0.000 0.223 35 L C 1.481 178.420 176.870 0.115 0.000 1.088 35 L CA 2.347 57.224 54.840 0.062 0.000 0.788 35 L CB 0.261 42.343 42.059 0.038 0.000 0.889 35 L HN -0.396 7.794 8.230 0.030 0.057 0.431 36 G N -7.908 101.013 108.800 0.202 0.000 3.611 36 G HA2 0.013 4.052 3.960 0.132 0.000 0.207 36 G HA3 0.013 4.086 3.960 0.187 0.000 0.207 36 G C -1.353 173.700 174.900 0.255 0.000 1.548 36 G CA 0.362 45.580 45.100 0.197 0.000 0.855 36 G HN -0.613 7.843 8.290 0.277 0.000 0.804 37 Y N 1.650 122.023 120.300 0.122 0.000 3.073 37 Y HA -0.315 4.251 4.550 0.027 0.000 0.343 37 Y C -1.198 174.723 175.900 0.035 0.000 1.274 37 Y CA 0.630 58.776 58.100 0.076 0.000 1.554 37 Y CB 0.666 39.220 38.460 0.157 0.000 1.250 37 Y HN -0.264 8.453 8.280 0.729 0.000 0.622 38 D N 0.603 121.010 120.400 0.012 0.000 2.299 38 D HA 0.314 4.985 4.640 0.052 0.000 0.243 38 D C 0.771 177.039 176.300 -0.053 0.000 0.982 38 D CA -1.013 52.985 54.000 -0.003 0.000 0.924 38 D CB 2.589 43.369 40.800 -0.034 0.000 1.238 38 D HN -0.133 8.160 8.370 -0.128 0.000 0.484 39 S N 2.172 117.855 115.700 -0.028 0.000 2.380 39 S HA -0.432 3.998 4.470 -0.066 0.000 0.229 39 S C 1.867 176.424 174.600 -0.073 0.000 1.043 39 S CA 3.775 61.947 58.200 -0.047 0.000 1.038 39 S CB -0.139 63.051 63.200 -0.016 0.000 0.872 39 S HN 0.323 8.635 8.310 0.002 0.000 0.456 40 L N 1.691 122.874 121.223 -0.065 0.000 1.963 40 L HA -0.372 3.934 4.340 -0.056 0.000 0.220 40 L C 1.355 178.165 176.870 -0.100 0.000 1.076 40 L CA 2.900 57.697 54.840 -0.071 0.000 0.772 40 L CB -0.745 41.276 42.059 -0.063 0.000 0.892 40 L HN -0.100 8.098 8.230 -0.052 0.002 0.435 41 A N -2.818 119.915 122.820 -0.144 0.000 1.915 41 A HA -0.428 3.789 4.320 -0.172 0.000 0.220 41 A C 2.015 179.506 177.584 -0.154 0.000 1.198 41 A CA 2.987 54.907 52.037 -0.196 0.000 0.647 41 A CB -1.103 17.676 19.000 -0.368 0.000 0.825 41 A HN -0.471 7.590 8.150 -0.148 0.000 0.456 42 L N -1.624 119.498 121.223 -0.169 0.000 1.989 42 L HA -0.325 3.910 4.340 -0.176 0.000 0.211 42 L C 2.458 179.272 176.870 -0.093 0.000 1.071 42 L CA 3.090 57.829 54.840 -0.167 0.000 0.749 42 L CB -1.173 40.749 42.059 -0.228 0.000 0.890 42 L HN -0.545 7.502 8.230 -0.180 0.075 0.431 43 L N -2.325 118.852 121.223 -0.076 0.000 2.137 43 L HA -0.425 3.892 4.340 -0.038 0.000 0.213 43 L C 2.950 179.795 176.870 -0.042 0.000 1.085 43 L CA 3.145 57.956 54.840 -0.048 0.000 0.760 43 L CB -1.745 40.290 42.059 -0.040 0.000 0.893 43 L HN 0.475 8.492 8.230 -0.082 0.164 0.434 44 E N -0.789 119.379 120.200 -0.054 0.000 2.001 44 E HA -0.321 4.008 4.350 -0.035 0.000 0.193 44 E C 2.425 179.008 176.600 -0.029 0.000 0.994 44 E CA 3.453 59.827 56.400 -0.044 0.000 0.815 44 E CB -0.117 29.547 29.700 -0.060 0.000 0.770 44 E HN 0.028 8.216 8.360 -0.072 0.129 0.453 45 T N 0.451 114.986 114.554 -0.031 0.000 2.897 45 T HA -0.274 4.078 4.350 0.003 0.000 0.271 45 T C 1.497 176.196 174.700 -0.002 0.000 1.084 45 T CA 2.727 64.823 62.100 -0.006 0.000 1.123 45 T CB -0.400 68.473 68.868 0.008 0.000 0.865 45 T HN -0.218 7.993 8.240 -0.048 0.000 0.496 46 A N 1.175 123.986 122.820 -0.016 0.000 1.865 46 A HA -0.394 3.923 4.320 -0.004 0.000 0.217 46 A C 1.375 178.962 177.584 0.005 0.000 1.191 46 A CA 3.497 55.529 52.037 -0.008 0.000 0.623 46 A CB -0.881 18.108 19.000 -0.018 0.000 0.826 46 A HN 0.581 8.473 8.150 -0.030 0.239 0.444 47 A N -1.427 121.393 122.820 0.001 0.000 1.858 47 A HA -0.389 3.938 4.320 0.011 0.000 0.216 47 A C 1.894 179.490 177.584 0.019 0.000 1.190 47 A CA 2.978 55.020 52.037 0.008 0.000 0.617 47 A CB -0.610 18.391 19.000 0.001 0.000 0.827 47 A HN -0.617 7.529 8.150 -0.007 0.000 0.443 48 V N -1.609 118.315 119.914 0.016 0.000 2.453 48 V HA -0.426 3.709 4.120 0.024 0.000 0.252 48 V C 2.078 178.199 176.094 0.046 0.000 1.068 48 V CA 3.081 65.397 62.300 0.026 0.000 1.070 48 V CB -0.910 30.925 31.823 0.020 0.000 0.664 48 V HN -0.556 7.638 8.190 0.008 0.000 0.461 49 L N -0.928 120.321 121.223 0.043 0.000 2.005 49 L HA -0.345 4.041 4.340 0.076 0.000 0.207 49 L C 1.195 178.119 176.870 0.090 0.000 1.072 49 L CA 3.308 58.184 54.840 0.060 0.000 0.744 49 L CB -0.119 41.959 42.059 0.031 0.000 0.895 49 L HN 0.026 8.041 8.230 0.029 0.232 0.433 50 Q N -3.016 116.822 119.800 0.065 0.000 2.369 50 Q HA -0.324 4.116 4.340 0.107 -0.036 0.206 50 Q C 2.713 178.761 176.000 0.080 0.000 0.963 50 Q CA 2.477 58.327 55.803 0.078 0.000 0.894 50 Q CB -0.564 28.202 28.738 0.047 0.000 0.965 50 Q HN -0.012 8.283 8.270 0.042 0.000 0.475 51 Q N -0.768 119.069 119.800 0.062 0.000 2.291 51 Q HA -0.206 4.154 4.340 0.034 0.000 0.205 51 Q C 1.591 177.617 176.000 0.044 0.000 0.970 51 Q CA 2.395 58.224 55.803 0.043 0.000 0.876 51 Q CB -0.096 28.659 28.738 0.030 0.000 0.935 51 Q HN 0.492 8.619 8.270 0.056 0.177 0.455 52 R N -2.604 117.947 120.500 0.085 0.000 2.062 52 R HA -0.092 4.249 4.340 0.001 0.000 0.218 52 R C 1.509 177.807 176.300 -0.003 0.000 1.161 52 R CA 2.291 58.425 56.100 0.056 0.000 0.994 52 R CB 0.805 31.191 30.300 0.142 0.000 0.888 52 R HN -0.531 7.663 8.270 0.123 0.151 0.442 53 Y N -2.214 118.090 120.300 0.005 0.000 2.254 53 Y HA -0.060 4.493 4.550 0.005 0.000 0.274 53 Y C 0.707 176.609 175.900 0.004 0.000 1.093 53 Y CA 1.274 59.377 58.100 0.005 0.000 1.105 53 Y CB 1.202 39.666 38.460 0.007 0.000 1.041 53 Y HN -0.705 7.827 8.280 0.419 0.000 0.489 54 G N -3.132 105.793 108.800 0.208 0.000 2.885 54 G HA2 -0.220 3.915 3.960 0.079 0.000 0.233 54 G HA3 -0.220 3.793 3.960 0.089 0.000 0.233 54 G C -1.700 173.248 174.900 0.080 0.000 2.964 54 G CA -0.048 45.115 45.100 0.106 0.000 0.824 54 G HN -0.374 8.063 8.290 0.246 0.000 0.441 55 I N -0.624 119.985 120.570 0.065 0.000 3.076 55 I HA 0.271 4.458 4.170 0.028 0.000 0.313 55 I C -1.113 175.017 176.117 0.022 0.000 1.053 55 I CA -1.766 59.552 61.300 0.030 0.000 1.048 55 I CB 2.592 40.594 38.000 0.003 0.000 1.264 55 I HN -0.291 7.965 8.210 0.076 0.000 0.498 56 A N 1.406 124.233 122.820 0.012 0.000 3.214 56 A HA 0.315 4.642 4.320 0.011 0.000 0.304 56 A C -0.663 176.924 177.584 0.005 0.000 0.969 56 A CA -0.654 51.389 52.037 0.010 0.000 0.986 56 A CB 0.105 19.110 19.000 0.009 0.000 1.073 56 A HN 0.075 8.229 8.150 0.008 0.000 0.487 57 L N 1.540 122.765 121.223 0.004 0.000 2.536 57 L HA 0.123 4.465 4.340 0.004 0.000 0.242 57 L C -0.686 176.183 176.870 -0.000 0.000 1.280 57 L CA -0.556 54.285 54.840 0.002 0.000 1.221 57 L CB -1.408 40.651 42.059 0.001 0.000 1.449 57 L HN 0.252 8.485 8.230 0.005 0.000 0.405 58 T N -2.147 112.407 114.554 0.000 0.000 2.880 58 T HA 0.173 4.518 4.350 -0.009 0.000 0.279 58 T C 0.192 174.891 174.700 -0.003 0.000 0.990 58 T CA -2.253 59.844 62.100 -0.004 0.000 0.938 58 T CB 2.504 71.371 68.868 -0.002 0.000 1.206 58 T HN -0.609 7.580 8.240 0.002 0.052 0.573 59 D N 0.105 120.502 120.400 -0.005 0.000 2.191 59 D HA -0.385 4.253 4.640 -0.003 0.000 0.195 59 D C 1.627 177.929 176.300 0.004 0.000 1.003 59 D CA 3.547 57.546 54.000 -0.002 0.000 0.867 59 D CB -0.168 40.630 40.800 -0.003 0.000 0.926 59 D HN 0.376 8.741 8.370 -0.008 0.000 0.450 60 E N -1.677 118.525 120.200 0.004 0.000 2.063 60 E HA -0.412 3.941 4.350 0.005 0.000 0.221 60 E C 2.287 178.893 176.600 0.009 0.000 1.052 60 E CA 3.208 59.612 56.400 0.006 0.000 0.891 60 E CB -0.180 29.523 29.700 0.005 0.000 0.792 60 E HN -0.609 7.742 8.360 0.002 0.010 0.482 61 T N -0.688 113.871 114.554 0.010 0.000 2.937 61 T HA -0.142 4.216 4.350 0.013 0.000 0.260 61 T C 1.932 176.645 174.700 0.021 0.000 1.051 61 T CA 2.973 65.081 62.100 0.014 0.000 1.141 61 T CB -0.418 68.457 68.868 0.012 0.000 0.879 61 T HN -0.603 7.641 8.240 0.008 0.000 0.459 62 V N 0.776 120.701 119.914 0.019 0.000 2.828 62 V HA -0.389 3.756 4.120 0.042 0.000 0.260 62 V C 1.446 177.560 176.094 0.033 0.000 1.101 62 V CA 3.730 66.046 62.300 0.026 0.000 1.123 62 V CB -1.148 30.677 31.823 0.005 0.000 0.704 62 V HN 0.577 8.671 8.190 0.012 0.104 0.493 63 G N -3.284 105.530 108.800 0.024 0.000 2.395 63 G HA2 -0.107 3.869 3.960 0.026 0.000 0.214 63 G HA3 -0.107 3.895 3.960 0.018 -0.031 0.214 63 G C 0.005 174.923 174.900 0.030 0.000 1.177 63 G CA 1.190 46.305 45.100 0.025 0.000 0.794 63 G HN 0.176 8.241 8.290 0.018 0.235 0.532 64 R N -0.921 119.594 120.500 0.026 0.000 2.115 64 R HA -0.116 4.237 4.340 0.022 0.000 0.226 64 R C 0.810 177.130 176.300 0.032 0.000 1.100 64 R CA 1.199 57.314 56.100 0.024 0.000 0.980 64 R CB -0.128 30.183 30.300 0.018 0.000 0.875 64 R HN -0.602 7.600 8.270 0.022 0.081 0.445 65 L N -0.525 120.724 121.223 0.044 0.000 2.365 65 L HA 0.125 4.492 4.340 0.046 0.000 0.267 65 L C -0.611 176.319 176.870 0.100 0.000 1.033 65 L CA -0.389 54.488 54.840 0.061 0.000 0.802 65 L CB 1.216 43.313 42.059 0.062 0.000 1.267 65 L HN -0.252 7.993 8.230 0.043 0.011 0.457 66 G N -4.032 104.845 108.800 0.129 0.000 5.364 66 G HA2 0.157 4.310 3.960 0.321 0.000 0.220 66 G HA3 0.157 4.213 3.960 0.159 0.000 0.220 66 G C -2.182 172.829 174.900 0.186 0.000 0.838 66 G CA 0.496 45.730 45.100 0.223 0.000 0.727 66 G HN 0.109 8.453 8.290 0.089 0.000 0.303 67 T N -4.357 110.244 114.554 0.078 0.000 2.924 67 T HA 0.637 4.600 4.350 -0.645 0.000 0.291 67 T C -1.972 172.617 174.700 -0.184 0.000 1.045 67 T CA -3.965 57.975 62.100 -0.266 0.000 1.015 67 T CB 2.279 71.049 68.868 -0.164 0.000 1.103 67 T HN -0.703 7.618 8.240 0.135 0.000 0.496 68 P HA 0.042 4.660 4.420 0.330 0.000 0.215 68 P C 1.037 178.327 177.300 -0.016 0.000 1.160 68 P CA 1.843 64.869 63.100 -0.123 0.000 0.869 68 P CB 0.309 31.832 31.700 -0.294 0.000 0.782 69 R N -2.150 118.295 120.500 -0.091 0.000 2.139 69 R HA -0.330 3.987 4.340 -0.038 0.000 0.243 69 R C 1.731 178.021 176.300 -0.017 0.000 1.145 69 R CA 3.639 59.709 56.100 -0.050 0.000 0.976 69 R CB -1.437 28.823 30.300 -0.066 0.000 0.866 69 R HN 0.323 8.495 8.270 -0.163 0.000 0.449 70 E N -1.569 118.628 120.200 -0.006 0.000 2.274 70 E HA -0.132 4.219 4.350 0.001 0.000 0.194 70 E C 1.873 178.498 176.600 0.042 0.000 0.996 70 E CA 1.926 58.336 56.400 0.017 0.000 0.840 70 E CB -0.469 29.246 29.700 0.025 0.000 0.772 70 E HN -0.356 7.978 8.360 -0.025 0.011 0.491 71 L N -0.968 120.302 121.223 0.079 0.000 2.179 71 L HA -0.092 4.289 4.340 0.069 0.000 0.208 71 L C 2.299 179.188 176.870 0.032 0.000 1.096 71 L CA 2.428 57.319 54.840 0.085 0.000 0.779 71 L CB -0.417 41.742 42.059 0.167 0.000 0.922 71 L HN 0.340 8.426 8.230 0.093 0.200 0.443 72 L N -2.421 118.814 121.223 0.021 0.000 2.127 72 L HA -0.143 4.187 4.340 -0.017 0.000 0.203 72 L C 1.286 178.139 176.870 -0.027 0.000 1.080 72 L CA 3.415 58.250 54.840 -0.008 0.000 0.768 72 L CB -0.769 41.287 42.059 -0.005 0.000 0.924 72 L HN -0.288 7.858 8.230 0.027 0.100 0.444 73 D N -0.545 119.844 120.400 -0.018 0.000 2.123 73 D HA -0.373 4.250 4.640 -0.027 0.000 0.196 73 D C 2.342 178.625 176.300 -0.029 0.000 0.992 73 D CA 4.014 58.001 54.000 -0.023 0.000 0.833 73 D CB 0.071 40.861 40.800 -0.017 0.000 0.954 73 D HN 0.445 8.691 8.370 -0.010 0.118 0.455 74 E N 0.499 120.686 120.200 -0.021 0.000 2.049 74 E HA -0.347 3.991 4.350 -0.020 0.000 0.198 74 E C 2.006 178.574 176.600 -0.052 0.000 1.007 74 E CA 2.829 59.214 56.400 -0.025 0.000 0.809 74 E CB -0.381 29.312 29.700 -0.011 0.000 0.749 74 E HN -0.585 7.662 8.360 -0.009 0.108 0.450 75 V N -2.867 117.002 119.914 -0.075 0.000 2.515 75 V HA -0.278 3.754 4.120 -0.146 0.000 0.250 75 V C 1.133 177.134 176.094 -0.156 0.000 1.058 75 V CA 3.260 65.473 62.300 -0.145 0.000 1.064 75 V CB -0.390 31.321 31.823 -0.187 0.000 0.675 75 V HN -0.738 7.416 8.190 -0.060 0.000 0.461 76 N N -3.851 114.788 118.700 -0.101 0.000 2.346 76 N HA 0.020 4.700 4.740 -0.099 0.000 0.225 76 N C -0.416 175.063 175.510 -0.051 0.000 1.144 76 N CA 0.687 53.691 53.050 -0.078 0.000 0.837 76 N CB 0.501 38.956 38.487 -0.054 0.000 1.069 76 N HN 0.020 8.130 8.380 -0.077 0.224 0.487 77 T N -0.379 114.144 114.554 -0.052 0.000 3.388 77 T HA 0.099 4.434 4.350 -0.026 0.000 0.254 77 T C 0.154 174.837 174.700 -0.028 0.000 1.002 77 T CA 1.418 63.498 62.100 -0.032 0.000 1.164 77 T CB 2.388 71.241 68.868 -0.025 0.000 1.184 77 T HN -0.487 7.532 8.240 -0.067 0.180 0.399 78 T N 6.852 121.386 114.554 -0.033 0.000 2.576 78 T HA -0.142 4.200 4.350 -0.014 0.000 0.251 78 T C -1.441 173.249 174.700 -0.016 0.000 1.050 78 T CA 1.009 63.095 62.100 -0.023 0.000 1.286 78 T CB 0.207 69.059 68.868 -0.027 0.000 1.028 78 T HN -0.464 7.752 8.240 -0.040 0.000 0.509 79 P HA 0.029 4.451 4.420 0.004 0.000 0.279 79 P C -1.427 175.881 177.300 0.013 0.000 1.282 79 P CA -0.635 62.467 63.100 0.004 0.000 0.788 79 P CB 0.606 32.308 31.700 0.004 0.000 1.139 80 A N -1.326 121.505 122.820 0.020 0.000 3.474 80 A HA 0.369 4.702 4.320 0.022 0.000 0.251 80 A C -0.879 176.718 177.584 0.022 0.000 1.062 80 A CA 0.181 52.233 52.037 0.025 0.000 0.945 80 A CB 0.124 19.149 19.000 0.040 0.000 1.296 80 A HN 0.282 8.443 8.150 0.019 0.000 0.592 81 T N 0.272 114.835 114.554 0.016 0.000 3.550 81 T HA 0.394 4.753 4.350 0.014 0.000 0.261 81 T C 0.734 175.441 174.700 0.010 0.000 0.990 81 T CA 2.233 64.341 62.100 0.013 0.000 1.142 81 T CB 0.379 69.255 68.868 0.012 0.000 1.173 81 T HN 0.313 8.561 8.240 0.013 0.000 0.405 82 A N 0.000 122.825 122.820 0.009 0.000 2.254 82 A HA 0.000 4.324 4.320 0.006 0.000 0.244 82 A CA 0.000 52.041 52.037 0.007 0.000 0.836 82 A CB 0.000 19.004 19.000 0.007 0.000 0.831 82 A HN 0.000 8.155 8.150 0.009 0.000 0.486