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 1c07_8_A DATA FIRST_RESID 9 DATA SEQUENCE TWVVSPAEKA KYDEIFLKTD KDMDGFVSGL EVREIFLKTG LPSTLLAHIW DATA SEQUENCE SLCDTKDCGK LSKDQFALAF HLISQKLIKG IDPPHVLTPE MIPPS 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 9 T HA 0.000 4.394 4.350 0.074 0.000 0.228 9 T C 0.000 174.819 174.700 0.198 0.000 1.109 9 T CA 0.000 62.162 62.100 0.103 0.000 1.349 9 T CB 0.000 68.914 68.868 0.076 0.000 0.612 10 W N 0.501 121.775 121.300 -0.042 0.000 2.415 10 W HA 0.555 5.450 4.660 -0.042 -0.260 0.355 10 W C 0.901 177.364 176.519 -0.094 0.000 1.161 10 W CA -2.005 55.307 57.345 -0.056 0.000 1.315 10 W CB 1.475 30.902 29.460 -0.056 0.000 1.261 10 W HN -0.672 7.672 8.180 0.275 0.000 0.636 11 V N -0.844 118.740 119.914 -0.550 0.000 3.541 11 V HA 0.134 4.016 4.120 -0.397 0.000 0.267 11 V C -0.497 175.036 176.094 -0.935 0.000 1.213 11 V CA 1.361 63.270 62.300 -0.651 0.000 1.149 11 V CB 0.617 32.071 31.823 -0.614 0.000 0.822 11 V HN 0.065 7.638 8.190 -1.028 0.000 0.462 12 V N -1.477 117.934 119.914 -0.838 0.000 3.333 12 V HA 0.188 4.225 4.120 -0.367 -0.137 0.288 12 V C -1.896 174.200 176.094 0.003 0.000 0.895 12 V CA -1.090 60.900 62.300 -0.518 0.000 1.226 12 V CB -0.440 30.997 31.823 -0.643 0.000 0.873 12 V HN -0.599 6.945 8.190 -0.990 0.052 0.492 13 S N 4.495 120.340 115.700 0.242 0.000 2.506 13 S HA 0.326 5.182 4.470 0.642 0.000 0.219 13 S C -0.780 173.902 174.600 0.136 0.000 1.031 13 S CA -0.240 58.197 58.200 0.394 0.000 0.911 13 S CB 0.057 63.467 63.200 0.350 0.000 0.812 13 S HN 0.244 8.611 8.310 0.096 0.000 0.497 14 P HA 0.049 4.470 4.420 0.002 0.000 0.329 14 P C 0.466 177.734 177.300 -0.054 0.000 1.319 14 P CA -0.545 62.554 63.100 -0.002 0.000 0.742 14 P CB 0.728 32.422 31.700 -0.010 0.000 1.564 15 A N -0.055 122.721 122.820 -0.073 0.000 1.935 15 A HA -0.482 3.770 4.320 -0.113 0.000 0.224 15 A C 2.319 179.738 177.584 -0.275 0.000 1.324 15 A CA 3.276 55.236 52.037 -0.128 0.000 0.686 15 A CB -0.476 18.469 19.000 -0.091 0.000 0.837 15 A HN 0.451 8.571 8.150 -0.049 0.000 0.481 16 E N -1.179 118.846 120.200 -0.292 0.000 2.082 16 E HA -0.568 3.239 4.350 -0.904 0.000 0.215 16 E C 2.365 178.306 176.600 -1.099 0.000 1.048 16 E CA 3.638 59.635 56.400 -0.671 0.000 0.869 16 E CB -0.685 28.957 29.700 -0.096 0.000 0.773 16 E HN 0.333 8.597 8.360 -0.155 0.002 0.466 17 K N -2.159 118.063 120.400 -0.297 0.000 2.152 17 K HA -0.304 4.158 4.320 0.236 0.000 0.206 17 K C 2.161 178.683 176.600 -0.130 0.000 1.048 17 K CA 2.693 58.974 56.287 -0.011 0.000 0.933 17 K CB -0.585 32.047 32.500 0.219 0.000 0.721 17 K HN -0.336 7.847 8.250 -0.112 0.000 0.447 18 A N -1.071 121.631 122.820 -0.197 0.000 1.897 18 A HA -0.149 4.124 4.320 -0.077 0.000 0.215 18 A C 2.180 179.659 177.584 -0.175 0.000 1.181 18 A CA 3.062 55.017 52.037 -0.137 0.000 0.620 18 A CB -0.696 18.237 19.000 -0.112 0.000 0.821 18 A HN -0.581 7.315 8.150 -0.211 0.128 0.443 19 K N -1.302 118.891 120.400 -0.345 0.000 2.211 19 K HA -0.272 3.981 4.320 -0.112 0.000 0.203 19 K C 2.571 179.114 176.600 -0.094 0.000 1.050 19 K CA 2.902 59.036 56.287 -0.254 0.000 0.945 19 K CB 0.031 32.313 32.500 -0.363 0.000 0.732 19 K HN 0.542 8.303 8.250 -0.479 0.202 0.451 20 Y N -2.317 117.951 120.300 -0.053 0.000 2.269 20 Y HA -0.187 4.299 4.550 -0.107 0.000 0.294 20 Y C 1.849 177.816 175.900 0.113 0.000 1.120 20 Y CA 0.091 58.168 58.100 -0.038 0.000 1.159 20 Y CB -1.035 37.319 38.460 -0.176 0.000 1.024 20 Y HN 0.006 7.756 8.280 -0.696 0.113 0.532 21 D N -0.867 119.644 120.400 0.184 0.000 2.190 21 D HA -0.339 4.355 4.640 0.090 0.000 0.200 21 D C 2.568 178.925 176.300 0.096 0.000 0.992 21 D CA 3.684 57.743 54.000 0.098 0.000 0.854 21 D CB -0.301 40.505 40.800 0.010 0.000 0.936 21 D HN -0.104 8.222 8.370 0.103 0.105 0.462 22 E N -1.721 118.524 120.200 0.074 0.000 2.112 22 E HA -0.161 4.214 4.350 0.042 0.000 0.190 22 E C 2.539 179.173 176.600 0.056 0.000 0.979 22 E CA 2.420 58.852 56.400 0.053 0.000 0.814 22 E CB -0.080 29.640 29.700 0.034 0.000 0.762 22 E HN -0.651 7.721 8.360 0.063 0.025 0.460 23 I N 0.017 120.638 120.570 0.085 0.000 2.286 23 I HA -0.366 3.813 4.170 0.014 0.000 0.245 23 I C 2.099 178.104 176.117 -0.186 0.000 1.104 23 I CA 2.779 64.090 61.300 0.017 0.000 1.397 23 I CB -0.017 38.066 38.000 0.139 0.000 1.072 23 I HN -0.911 7.272 8.210 0.139 0.110 0.417 24 F N 1.237 120.945 119.950 -0.404 0.000 2.225 24 F HA -0.521 3.315 4.527 -1.152 0.000 0.302 24 F C 1.024 176.631 175.800 -0.320 0.000 1.068 24 F CA 4.241 61.875 58.000 -0.610 0.000 1.327 24 F CB -0.106 38.694 39.000 -0.334 0.000 1.043 24 F HN 0.900 9.137 8.300 0.101 0.124 0.506 25 L N -4.981 116.226 121.223 -0.026 0.000 2.141 25 L HA -0.385 3.961 4.340 0.009 0.000 0.209 25 L C 1.166 177.956 176.870 -0.132 0.000 1.094 25 L CA 2.494 57.312 54.840 -0.037 0.000 0.763 25 L CB -0.500 41.569 42.059 0.017 0.000 0.908 25 L HN -0.783 7.336 8.230 0.043 0.137 0.437 26 K N -5.299 115.011 120.400 -0.151 0.000 2.393 26 K HA -0.073 4.188 4.320 -0.100 0.000 0.193 26 K C 1.176 177.650 176.600 -0.211 0.000 1.026 26 K CA 1.036 57.244 56.287 -0.131 0.000 1.064 26 K CB 0.518 32.979 32.500 -0.065 0.000 0.833 26 K HN 0.156 8.168 8.250 -0.142 0.153 0.521 27 T N -0.094 114.220 114.554 -0.401 0.000 2.837 27 T HA 0.006 4.183 4.350 -0.287 0.000 0.248 27 T C 0.474 174.875 174.700 -0.498 0.000 1.033 27 T CA 2.011 63.810 62.100 -0.500 0.000 1.150 27 T CB 0.490 68.741 68.868 -1.029 0.000 0.865 27 T HN -0.107 7.576 8.240 -0.472 0.274 0.425 28 D N 3.888 123.819 120.400 -0.782 0.000 2.597 28 D HA 0.018 4.523 4.640 -0.441 -0.129 0.228 28 D C 0.572 176.716 176.300 -0.261 0.000 1.120 28 D CA -0.779 52.874 54.000 -0.578 0.000 1.083 28 D CB -1.327 38.946 40.800 -0.879 0.000 1.116 28 D HN 0.155 7.754 8.370 -1.082 0.122 0.487 29 K N 2.130 122.426 120.400 -0.174 0.000 2.519 29 K HA -0.200 4.064 4.320 -0.094 0.000 0.196 29 K C 0.154 176.723 176.600 -0.052 0.000 1.041 29 K CA 1.936 58.166 56.287 -0.094 0.000 0.954 29 K CB -0.146 32.313 32.500 -0.067 0.000 0.774 29 K HN 0.306 8.601 8.250 -0.178 -0.152 0.480 30 D N -2.571 117.805 120.400 -0.041 0.000 2.349 30 D HA 0.069 4.709 4.640 -0.000 0.000 0.214 30 D C -0.698 175.612 176.300 0.016 0.000 1.063 30 D CA 0.289 54.289 54.000 0.000 0.000 0.847 30 D CB 0.050 40.865 40.800 0.025 0.000 0.933 30 D HN -0.641 7.870 8.370 -0.064 -0.179 0.513 31 M N -4.653 114.949 119.600 0.004 0.000 2.811 31 M HA -0.374 4.129 4.480 0.038 0.000 0.183 31 M C -0.788 175.562 176.300 0.083 0.000 0.618 31 M CA 1.590 56.913 55.300 0.038 0.000 0.633 31 M CB -2.421 30.195 32.600 0.027 0.000 2.305 31 M HN -0.080 8.016 8.290 -0.037 0.173 0.472 32 D N -2.009 118.456 120.400 0.109 0.000 2.336 32 D HA 0.074 4.789 4.640 0.125 0.000 0.228 32 D C 1.033 177.491 176.300 0.264 0.000 1.120 32 D CA -1.470 52.626 54.000 0.159 0.000 0.839 32 D CB -0.634 40.256 40.800 0.150 0.000 0.932 32 D HN -0.513 8.012 8.370 0.087 -0.103 0.509 33 G N -2.718 106.252 108.800 0.283 0.000 2.187 33 G HA2 -0.424 3.812 3.960 0.467 0.000 0.261 33 G HA3 -0.424 3.697 3.960 0.268 0.000 0.261 33 G C -1.684 173.527 174.900 0.519 0.000 1.000 33 G CA 0.878 46.204 45.100 0.378 0.000 0.718 33 G HN 0.164 8.596 8.290 0.224 -0.007 0.519 34 F N -1.275 118.886 119.950 0.352 0.000 2.787 34 F HA 0.448 5.476 4.527 0.555 -0.169 0.340 34 F C -1.701 174.166 175.800 0.112 0.000 1.232 34 F CA -0.692 57.509 58.000 0.335 0.000 1.051 34 F CB 3.705 42.836 39.000 0.219 0.000 1.330 34 F HN -0.039 9.081 8.300 0.388 -0.586 0.522 35 V N 5.759 125.727 119.914 0.090 0.000 2.498 35 V HA 0.295 4.538 4.120 -0.058 -0.158 0.279 35 V C -1.111 175.212 176.094 0.381 0.000 1.048 35 V CA -2.118 60.181 62.300 -0.001 0.000 0.967 35 V CB 1.938 33.529 31.823 -0.387 0.000 0.988 35 V HN 0.283 8.507 8.190 0.057 0.000 0.473 36 S N 7.875 123.734 115.700 0.265 0.000 2.586 36 S HA 0.176 4.943 4.470 0.495 0.000 0.274 36 S C 1.584 176.174 174.600 -0.016 0.000 1.281 36 S CA -1.319 57.026 58.200 0.242 0.000 1.035 36 S CB 1.471 64.728 63.200 0.095 0.000 0.962 36 S HN -0.294 8.334 8.310 0.136 -0.237 0.512 37 G N 1.578 109.982 108.800 -0.661 0.000 2.562 37 G HA2 -0.404 3.253 3.960 -0.505 0.000 0.223 37 G HA3 -0.404 2.834 3.960 -1.202 0.000 0.223 37 G C 0.573 175.332 174.900 -0.235 0.000 1.102 37 G CA 2.443 47.080 45.100 -0.772 0.000 0.742 37 G HN 0.929 8.624 8.290 -0.992 0.000 0.587 38 L N -0.522 120.596 121.223 -0.175 0.000 2.083 38 L HA -0.220 4.068 4.340 -0.087 0.000 0.209 38 L C 1.122 177.981 176.870 -0.019 0.000 1.083 38 L CA 2.317 57.109 54.840 -0.080 0.000 0.752 38 L CB -0.160 41.859 42.059 -0.066 0.000 0.899 38 L HN -0.465 7.597 8.230 -0.203 0.047 0.433 39 E N -1.729 118.474 120.200 0.004 0.000 2.038 39 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 39 E C 2.420 179.059 176.600 0.065 0.000 0.967 39 E CA 2.406 58.811 56.400 0.009 0.000 0.816 39 E CB 0.262 29.941 29.700 -0.035 0.000 0.784 39 E HN 0.115 8.349 8.360 0.006 0.129 0.456 40 V N 0.447 120.445 119.914 0.139 0.000 2.636 40 V HA -0.458 3.790 4.120 0.212 0.000 0.258 40 V C 0.887 177.199 176.094 0.363 0.000 1.092 40 V CA 2.438 64.922 62.300 0.308 0.000 1.110 40 V CB -0.165 32.038 31.823 0.632 0.000 0.685 40 V HN -0.641 7.628 8.190 0.132 0.000 0.481 41 R N -0.118 120.543 120.500 0.267 0.000 2.143 41 R HA -0.521 4.003 4.340 0.306 0.000 0.239 41 R C 1.591 178.014 176.300 0.205 0.000 1.126 41 R CA 3.861 60.096 56.100 0.225 0.000 0.927 41 R CB -1.030 29.312 30.300 0.070 0.000 0.860 41 R HN -0.187 8.129 8.270 0.174 0.058 0.433 42 E N -1.301 118.974 120.200 0.125 0.000 2.070 42 E HA -0.355 4.044 4.350 0.082 0.000 0.197 42 E C 2.675 179.345 176.600 0.116 0.000 1.004 42 E CA 2.868 59.326 56.400 0.096 0.000 0.805 42 E CB -0.554 29.184 29.700 0.062 0.000 0.744 42 E HN -0.631 7.787 8.360 0.097 0.000 0.451 43 I N -1.517 119.135 120.570 0.136 0.000 2.315 43 I HA -0.386 3.870 4.170 0.143 0.000 0.251 43 I C 1.610 177.724 176.117 -0.004 0.000 1.125 43 I CA 3.054 64.436 61.300 0.137 0.000 1.392 43 I CB 0.092 38.244 38.000 0.253 0.000 1.065 43 I HN -0.817 7.414 8.210 0.142 0.064 0.424 44 F N -2.102 117.905 119.950 0.095 0.000 2.317 44 F HA -0.111 4.311 4.527 -0.176 0.000 0.293 44 F C 1.176 176.951 175.800 -0.043 0.000 1.085 44 F CA 2.583 60.562 58.000 -0.036 0.000 1.390 44 F CB 1.009 40.020 39.000 0.019 0.000 1.077 44 F HN -0.248 7.985 8.300 0.292 0.242 0.517 45 L N -1.923 119.413 121.223 0.188 0.000 2.353 45 L HA -0.388 4.003 4.340 0.084 0.000 0.220 45 L C 1.143 178.048 176.870 0.058 0.000 1.133 45 L CA 2.653 57.550 54.840 0.096 0.000 0.798 45 L CB -0.790 41.315 42.059 0.076 0.000 0.922 45 L HN 0.607 8.761 8.230 0.210 0.202 0.445 46 K N -3.634 116.795 120.400 0.049 0.000 2.400 46 K HA -0.119 4.217 4.320 0.028 0.000 0.194 46 K C 1.167 177.764 176.600 -0.005 0.000 1.033 46 K CA 1.526 57.827 56.287 0.023 0.000 1.021 46 K CB -0.008 32.512 32.500 0.033 0.000 0.808 46 K HN -0.529 7.693 8.250 0.060 0.064 0.505 47 T N -3.257 111.286 114.554 -0.019 0.000 2.698 47 T HA -0.169 4.131 4.350 -0.084 0.000 0.260 47 T C 1.342 176.033 174.700 -0.016 0.000 1.044 47 T CA 1.695 63.766 62.100 -0.048 0.000 1.149 47 T CB 0.892 69.739 68.868 -0.036 0.000 0.864 47 T HN 0.012 8.062 8.240 0.013 0.198 0.419 48 G N 0.158 108.959 108.800 0.002 0.000 2.260 48 G HA2 -0.139 3.823 3.960 0.003 0.000 0.179 48 G HA3 -0.139 3.818 3.960 -0.006 0.000 0.179 48 G C -0.152 174.744 174.900 -0.007 0.000 1.002 48 G CA -0.610 44.489 45.100 -0.002 0.000 0.677 48 G HN -0.555 7.746 8.290 0.018 0.000 0.486 49 L N 1.814 123.033 121.223 -0.007 0.000 2.476 49 L HA 0.210 4.535 4.340 -0.025 0.000 0.264 49 L C -1.449 175.406 176.870 -0.024 0.000 1.224 49 L CA -1.996 52.831 54.840 -0.021 0.000 0.821 49 L CB -1.460 40.583 42.059 -0.027 0.000 1.101 49 L HN -0.558 7.617 8.230 0.002 0.057 0.488 50 P HA 0.201 4.604 4.420 -0.028 0.000 0.275 50 P C 0.896 178.170 177.300 -0.044 0.000 1.227 50 P CA -0.784 62.295 63.100 -0.035 0.000 0.781 50 P CB 0.804 32.479 31.700 -0.040 0.000 0.906 51 S N 3.642 119.318 115.700 -0.039 0.000 2.381 51 S HA -0.451 3.987 4.470 -0.052 0.000 0.230 51 S C 2.075 176.638 174.600 -0.063 0.000 1.052 51 S CA 4.536 62.706 58.200 -0.050 0.000 1.068 51 S CB -0.928 62.248 63.200 -0.040 0.000 0.918 51 S HN 0.523 8.814 8.310 -0.031 0.000 0.448 52 T N 2.770 117.294 114.554 -0.050 0.000 2.614 52 T HA -0.205 4.122 4.350 -0.038 0.000 0.263 52 T C 1.683 176.364 174.700 -0.032 0.000 1.055 52 T CA 3.720 65.795 62.100 -0.041 0.000 1.162 52 T CB -0.478 68.366 68.868 -0.040 0.000 0.863 52 T HN -0.019 8.192 8.240 -0.045 0.002 0.414 53 L N 1.989 123.184 121.223 -0.046 0.000 2.034 53 L HA -0.413 3.911 4.340 -0.026 0.000 0.217 53 L C 1.352 178.201 176.870 -0.034 0.000 1.077 53 L CA 3.251 58.070 54.840 -0.034 0.000 0.769 53 L CB -0.161 41.860 42.059 -0.063 0.000 0.890 53 L HN -0.315 7.882 8.230 -0.056 0.000 0.435 54 L N -3.610 117.539 121.223 -0.123 0.000 2.079 54 L HA -0.480 3.613 4.340 -0.411 0.000 0.210 54 L C 1.977 178.673 176.870 -0.290 0.000 1.081 54 L CA 3.044 57.692 54.840 -0.320 0.000 0.752 54 L CB -0.849 41.025 42.059 -0.309 0.000 0.896 54 L HN -0.046 8.124 8.230 -0.101 -0.001 0.433 55 A N -1.281 121.460 122.820 -0.131 0.000 1.898 55 A HA -0.394 3.885 4.320 -0.069 0.000 0.216 55 A C 1.284 178.908 177.584 0.067 0.000 1.181 55 A CA 2.888 54.899 52.037 -0.043 0.000 0.620 55 A CB -0.860 18.113 19.000 -0.045 0.000 0.819 55 A HN 0.089 8.054 8.150 -0.104 0.122 0.442 56 H N 0.125 119.171 119.070 -0.040 0.000 2.387 56 H HA -0.285 4.275 4.556 0.006 0.000 0.299 56 H C 2.455 177.770 175.328 -0.022 0.000 1.090 56 H CA 3.531 59.566 56.048 -0.022 0.000 1.332 56 H CB 0.080 29.810 29.762 -0.054 0.000 1.386 56 H HN 0.027 8.202 8.280 0.127 0.181 0.516 57 I N -1.125 119.411 120.570 -0.057 0.000 2.546 57 I HA -0.461 3.602 4.170 -0.179 0.000 0.255 57 I C 1.011 177.063 176.117 -0.108 0.000 1.163 57 I CA 3.762 64.986 61.300 -0.127 0.000 1.457 57 I CB 0.020 37.957 38.000 -0.105 0.000 1.092 57 I HN 0.499 8.530 8.210 0.033 0.199 0.434 58 W N 1.153 122.300 121.300 -0.256 0.000 2.363 58 W HA -0.334 4.301 4.660 -0.042 0.000 0.296 58 W C 1.415 177.901 176.519 -0.056 0.000 1.212 58 W CA 2.953 60.223 57.345 -0.125 0.000 1.260 58 W CB 0.038 29.415 29.460 -0.139 0.000 1.131 58 W HN -0.024 8.034 8.180 0.029 0.140 0.530 59 S N -1.062 114.618 115.700 -0.033 0.000 2.436 59 S HA -0.194 4.558 4.470 -0.132 -0.361 0.228 59 S C 1.396 175.877 174.600 -0.198 0.000 1.014 59 S CA 2.755 60.889 58.200 -0.111 0.000 0.950 59 S CB -0.388 62.798 63.200 -0.023 0.000 0.784 59 S HN -0.538 7.715 8.310 0.069 0.098 0.504 60 L N -1.303 119.773 121.223 -0.245 0.000 2.395 60 L HA -0.114 4.124 4.340 -0.169 0.000 0.218 60 L C 1.238 178.021 176.870 -0.144 0.000 1.130 60 L CA 1.518 56.237 54.840 -0.202 0.000 0.826 60 L CB 0.146 42.057 42.059 -0.246 0.000 0.941 60 L HN -0.593 7.330 8.230 -0.268 0.146 0.451 61 C N -5.396 113.793 119.300 -0.186 0.000 2.700 61 C HA 0.086 4.494 4.460 -0.086 0.000 0.297 61 C C 0.133 174.990 174.990 -0.222 0.000 1.293 61 C CA -1.036 57.889 59.018 -0.156 0.000 1.756 61 C CB 1.893 29.562 27.740 -0.118 0.000 2.210 61 C HN -0.509 7.410 8.230 -0.238 0.167 0.553 62 D N 4.709 124.866 120.400 -0.406 0.000 2.848 62 D HA -0.019 4.425 4.640 -0.327 0.000 0.232 62 D C 0.466 176.701 176.300 -0.108 0.000 1.107 62 D CA -0.647 53.136 54.000 -0.362 0.000 1.020 62 D CB -2.503 37.940 40.800 -0.595 0.000 1.148 62 D HN 0.373 8.338 8.370 -0.495 0.109 0.453 63 T N -1.220 113.309 114.554 -0.042 0.000 2.778 63 T HA -0.370 3.985 4.350 0.007 0.000 0.269 63 T C 1.338 176.069 174.700 0.052 0.000 1.050 63 T CA 2.966 65.079 62.100 0.021 0.000 1.137 63 T CB -0.136 68.770 68.868 0.064 0.000 0.860 63 T HN 0.479 8.599 8.240 -0.049 0.091 0.468 64 K N -1.490 118.967 120.400 0.094 0.000 2.442 64 K HA -0.121 4.271 4.320 0.120 0.000 0.198 64 K C -0.491 176.160 176.600 0.084 0.000 1.044 64 K CA 0.466 56.834 56.287 0.136 0.000 0.948 64 K CB -0.064 32.621 32.500 0.308 0.000 0.762 64 K HN -0.221 8.058 8.250 0.098 0.030 0.472 65 D N -3.802 116.634 120.400 0.060 0.000 2.740 65 D HA -0.322 4.349 4.640 0.053 0.000 0.231 65 D C -0.497 175.839 176.300 0.060 0.000 1.194 65 D CA 1.735 55.767 54.000 0.053 0.000 0.673 65 D CB -1.240 39.585 40.800 0.040 0.000 0.995 65 D HN 0.333 8.516 8.370 0.040 0.211 0.411 66 C N -0.990 118.356 119.300 0.077 0.000 3.276 66 C HA 0.137 4.612 4.460 0.026 0.000 0.512 66 C C 0.494 175.538 174.990 0.091 0.000 1.376 66 C CA 0.116 59.157 59.018 0.039 0.000 2.319 66 C CB 1.425 29.131 27.740 -0.057 0.000 3.330 66 C HN 0.297 8.591 8.230 0.108 0.000 0.596 67 G N 0.015 108.942 108.800 0.211 0.000 2.318 67 G HA2 -0.229 3.972 3.960 0.403 0.000 0.172 67 G HA3 -0.229 3.846 3.960 0.192 0.000 0.172 67 G C -1.861 173.366 174.900 0.546 0.000 1.002 67 G CA -0.082 45.212 45.100 0.323 0.000 0.697 67 G HN 0.012 8.442 8.290 0.234 0.000 0.483 68 K N -1.822 118.901 120.400 0.540 0.000 2.378 68 K HA 0.216 5.138 4.320 1.004 0.000 0.244 68 K C -2.083 175.031 176.600 0.856 0.000 1.039 68 K CA -1.951 54.827 56.287 0.817 0.000 0.863 68 K CB 2.892 35.632 32.500 0.400 0.000 1.326 68 K HN -0.709 7.735 8.250 0.323 0.000 0.460 69 L N 2.353 124.091 121.223 0.858 0.000 2.276 69 L HA 0.349 4.605 4.340 -0.140 0.000 0.286 69 L C -1.230 175.520 176.870 -0.201 0.000 1.024 69 L CA -1.368 53.581 54.840 0.182 0.000 0.826 69 L CB 1.819 44.036 42.059 0.264 0.000 1.211 69 L HN 0.551 9.302 8.230 1.062 0.116 0.422 70 S N 5.512 120.697 115.700 -0.859 0.000 2.641 70 S HA -0.019 2.517 4.470 -3.222 0.000 0.251 70 S C 1.133 175.404 174.600 -0.549 0.000 1.332 70 S CA 0.580 57.839 58.200 -1.568 0.000 0.968 70 S CB 0.679 63.409 63.200 -0.782 0.000 0.987 70 S HN 0.401 8.550 8.310 -0.268 0.000 0.587 71 K N 1.427 121.351 120.400 -0.793 0.000 1.964 71 K HA -0.318 2.238 4.320 -2.940 0.000 0.218 71 K C 1.779 178.103 176.600 -0.459 0.000 1.043 71 K CA 3.724 59.256 56.287 -1.258 0.000 0.966 71 K CB -0.584 31.340 32.500 -0.960 0.000 0.739 71 K HN 0.632 8.447 8.250 -0.725 0.000 0.443 72 D N -3.221 117.028 120.400 -0.252 0.000 2.228 72 D HA -0.293 4.405 4.640 0.096 0.000 0.203 72 D C 1.892 178.321 176.300 0.216 0.000 0.988 72 D CA 3.268 57.291 54.000 0.039 0.000 0.864 72 D CB -0.455 40.312 40.800 -0.056 0.000 0.928 72 D HN 0.247 8.430 8.370 -0.312 0.000 0.469 73 Q N -1.227 118.625 119.800 0.086 0.000 2.046 73 Q HA -0.260 4.175 4.340 0.158 0.000 0.200 73 Q C 2.368 178.435 176.000 0.112 0.000 0.975 73 Q CA 2.271 58.133 55.803 0.098 0.000 0.836 73 Q CB -0.741 27.990 28.738 -0.011 0.000 0.896 73 Q HN -0.232 7.976 8.270 -0.053 0.031 0.428 74 F N 1.675 121.653 119.950 0.047 0.000 2.202 74 F HA -0.327 4.289 4.527 0.148 0.000 0.301 74 F C 0.270 176.075 175.800 0.008 0.000 1.082 74 F CA 2.793 60.866 58.000 0.122 0.000 1.313 74 F CB 0.026 39.221 39.000 0.326 0.000 1.024 74 F HN -0.279 8.196 8.300 0.291 0.000 0.495 75 A N -3.426 119.426 122.820 0.053 0.000 2.167 75 A HA -0.170 3.953 4.320 -0.328 0.000 0.214 75 A C 0.718 178.309 177.584 0.012 0.000 1.151 75 A CA 1.787 53.864 52.037 0.067 0.000 0.735 75 A CB -0.483 18.774 19.000 0.428 0.000 0.802 75 A HN -0.383 7.796 8.150 0.261 0.128 0.467 76 L N -0.955 120.251 121.223 -0.028 0.000 2.249 76 L HA -0.102 4.104 4.340 -0.222 0.000 0.207 76 L C 0.934 177.780 176.870 -0.040 0.000 1.090 76 L CA 2.132 56.908 54.840 -0.107 0.000 0.802 76 L CB -0.205 41.803 42.059 -0.084 0.000 0.947 76 L HN -0.077 7.947 8.230 0.024 0.220 0.453 77 A N 0.079 122.873 122.820 -0.044 0.000 1.858 77 A HA -0.269 4.067 4.320 0.027 0.000 0.216 77 A C 2.278 179.891 177.584 0.047 0.000 1.190 77 A CA 2.859 54.936 52.037 0.067 0.000 0.617 77 A CB -0.938 18.247 19.000 0.308 0.000 0.827 77 A HN -0.358 7.744 8.150 -0.080 0.000 0.443 78 F N -2.085 117.573 119.950 -0.486 0.000 2.115 78 F HA -0.447 3.845 4.527 -0.392 0.000 0.300 78 F C 1.401 177.082 175.800 -0.198 0.000 1.092 78 F CA 3.926 61.594 58.000 -0.553 0.000 1.245 78 F CB -0.686 37.408 39.000 -1.511 0.000 0.995 78 F HN -0.631 7.619 8.300 -0.084 0.000 0.481 79 H N -0.510 118.557 119.070 -0.006 0.000 2.460 79 H HA -0.327 4.289 4.556 0.099 0.000 0.297 79 H C 1.964 177.284 175.328 -0.013 0.000 1.103 79 H CA 2.777 58.837 56.048 0.021 0.000 1.292 79 H CB -0.376 29.343 29.762 -0.072 0.000 1.376 79 H HN -0.336 8.010 8.280 0.122 0.007 0.531 80 L N -3.714 117.315 121.223 -0.323 0.000 2.209 80 L HA -0.147 3.885 4.340 -0.514 0.000 0.207 80 L C 1.387 178.162 176.870 -0.158 0.000 1.094 80 L CA 1.648 56.288 54.840 -0.333 0.000 0.790 80 L CB -0.437 41.507 42.059 -0.193 0.000 0.932 80 L HN 0.138 8.118 8.230 -0.144 0.164 0.447 81 I N -0.837 119.667 120.570 -0.109 0.000 2.133 81 I HA -0.440 3.690 4.170 -0.067 0.000 0.238 81 I C 2.563 178.635 176.117 -0.075 0.000 1.074 81 I CA 1.327 62.568 61.300 -0.099 0.000 1.342 81 I CB -1.654 36.216 38.000 -0.215 0.000 1.053 81 I HN -0.863 7.169 8.210 -0.104 0.115 0.404 82 S N -0.469 115.205 115.700 -0.043 0.000 2.400 82 S HA -0.426 4.053 4.470 0.015 0.000 0.234 82 S C 2.220 176.819 174.600 -0.002 0.000 1.049 82 S CA 3.652 61.861 58.200 0.015 0.000 1.039 82 S CB -0.535 62.723 63.200 0.097 0.000 0.856 82 S HN 0.046 8.332 8.310 -0.039 0.000 0.465 83 Q N -0.035 119.744 119.800 -0.035 0.000 2.181 83 Q HA -0.324 4.009 4.340 -0.012 0.000 0.205 83 Q C 2.386 178.369 176.000 -0.029 0.000 0.980 83 Q CA 3.239 59.019 55.803 -0.037 0.000 0.862 83 Q CB -0.082 28.602 28.738 -0.090 0.000 0.905 83 Q HN -0.414 7.708 8.270 -0.070 0.107 0.429 84 K N 0.002 120.380 120.400 -0.035 0.000 2.262 84 K HA -0.111 4.264 4.320 -0.025 -0.070 0.200 84 K C 2.619 179.207 176.600 -0.019 0.000 1.049 84 K CA 2.476 58.746 56.287 -0.028 0.000 0.979 84 K CB 0.040 32.520 32.500 -0.035 0.000 0.773 84 K HN 0.088 8.176 8.250 -0.046 0.134 0.474 85 L N -0.511 120.702 121.223 -0.017 0.000 2.022 85 L HA -0.218 4.117 4.340 -0.010 0.000 0.204 85 L C 1.698 178.569 176.870 0.002 0.000 1.076 85 L CA 3.169 58.004 54.840 -0.008 0.000 0.749 85 L CB -0.044 42.010 42.059 -0.009 0.000 0.903 85 L HN -0.335 7.794 8.230 -0.023 0.088 0.439 86 I N -3.348 117.227 120.570 0.009 0.000 3.419 86 I HA -0.141 4.037 4.170 0.013 0.000 0.286 86 I C 0.806 176.929 176.117 0.011 0.000 1.268 86 I CA 1.493 62.802 61.300 0.015 0.000 1.414 86 I CB 0.055 38.071 38.000 0.026 0.000 1.074 86 I HN -0.412 7.805 8.210 0.011 0.000 0.457 87 K N -2.445 117.958 120.400 0.005 0.000 2.464 87 K HA 0.129 4.452 4.320 0.005 0.000 0.206 87 K C 0.430 177.027 176.600 -0.005 0.000 1.186 87 K CA -1.363 54.925 56.287 0.002 0.000 0.990 87 K CB 1.570 34.072 32.500 0.004 0.000 1.003 87 K HN -0.708 7.500 8.250 0.002 0.043 0.562 88 G N -0.129 108.666 108.800 -0.009 0.000 2.258 88 G HA2 -0.364 3.714 3.960 -0.016 0.000 0.274 88 G HA3 -0.364 3.589 3.960 -0.011 0.000 0.274 88 G C -0.209 174.681 174.900 -0.017 0.000 1.021 88 G CA 1.072 46.164 45.100 -0.013 0.000 0.798 88 G HN 0.027 8.201 8.290 -0.009 0.111 0.507 89 I N -1.955 118.603 120.570 -0.019 0.000 2.918 89 I HA 0.050 4.210 4.170 -0.017 0.000 0.316 89 I C -1.297 174.804 176.117 -0.028 0.000 1.001 89 I CA -0.870 60.417 61.300 -0.020 0.000 1.142 89 I CB 2.005 39.994 38.000 -0.019 0.000 1.356 89 I HN 0.178 8.202 8.210 -0.019 0.175 0.524 90 D N 1.746 122.134 120.400 -0.021 0.000 2.332 90 D HA 0.295 4.915 4.640 -0.033 0.000 0.252 90 D C -1.806 174.492 176.300 -0.003 0.000 1.050 90 D CA -1.927 52.061 54.000 -0.019 0.000 0.970 90 D CB 1.036 41.829 40.800 -0.012 0.000 1.141 90 D HN -0.075 8.286 8.370 -0.015 0.000 0.485 91 P HA 0.180 4.574 4.420 -0.044 0.000 0.272 91 P C -1.485 175.893 177.300 0.130 0.000 1.240 91 P CA -1.606 61.531 63.100 0.060 0.000 0.791 91 P CB -0.474 31.333 31.700 0.178 0.000 0.978 92 P HA -0.073 4.385 4.420 0.063 0.000 0.235 92 P C -0.482 176.953 177.300 0.224 0.000 1.765 92 P CA -0.144 63.015 63.100 0.097 0.000 1.034 92 P CB -1.844 29.880 31.700 0.041 0.000 1.984 93 H N -0.631 118.508 119.070 0.115 0.000 1.452 93 H HA -0.495 4.188 4.556 0.211 0.000 0.090 93 H C -0.992 174.424 175.328 0.145 0.000 1.246 93 H CA 2.605 58.748 56.048 0.159 0.000 1.901 93 H CB -0.556 29.249 29.762 0.072 0.000 2.257 93 H HN 0.518 9.023 8.280 0.458 0.049 0.961 94 V N -4.984 115.055 119.914 0.207 0.000 3.485 94 V HA 0.125 4.244 4.120 -0.002 0.000 0.293 94 V C -0.645 175.466 176.094 0.028 0.000 1.253 94 V CA -1.519 60.819 62.300 0.064 0.000 0.991 94 V CB 1.059 32.926 31.823 0.074 0.000 1.252 94 V HN -0.402 7.945 8.190 0.260 0.000 0.473 95 L N 1.099 122.326 121.223 0.007 0.000 2.452 95 L HA -0.018 4.318 4.340 -0.007 0.000 0.267 95 L C 0.150 177.037 176.870 0.029 0.000 1.188 95 L CA 0.405 55.249 54.840 0.007 0.000 0.821 95 L CB 0.141 42.204 42.059 0.007 0.000 1.102 95 L HN 0.295 8.527 8.230 0.004 0.000 0.470 96 T N -1.698 112.875 114.554 0.032 0.000 2.916 96 T HA 0.501 4.873 4.350 0.038 0.000 0.292 96 T C -1.409 173.322 174.700 0.053 0.000 1.064 96 T CA -3.734 58.389 62.100 0.039 0.000 1.011 96 T CB 1.870 70.758 68.868 0.033 0.000 1.152 96 T HN -0.311 7.945 8.240 0.027 0.000 0.510 97 P HA 0.044 4.509 4.420 0.075 0.000 0.237 97 P C -0.371 176.988 177.300 0.099 0.000 1.178 97 P CA 1.016 64.158 63.100 0.070 0.000 0.766 97 P CB 0.059 31.791 31.700 0.052 0.000 0.876 98 E N -4.252 115.997 120.200 0.083 0.000 2.307 98 E HA 0.046 4.602 4.350 0.147 -0.117 0.195 98 E C 0.972 177.618 176.600 0.077 0.000 0.975 98 E CA 1.185 57.644 56.400 0.097 0.000 0.878 98 E CB 0.857 30.576 29.700 0.032 0.000 0.845 98 E HN -0.398 7.922 8.360 0.057 0.075 0.488 99 M N -1.668 117.935 119.600 0.006 0.000 2.509 99 M HA 0.066 4.173 4.480 -0.621 0.000 0.250 99 M C 0.003 176.436 176.300 0.221 0.000 1.132 99 M CA 1.695 56.909 55.300 -0.144 0.000 1.080 99 M CB 1.171 33.710 32.600 -0.102 0.000 1.408 99 M HN -0.747 7.562 8.290 0.032 0.000 0.484 100 I N 2.694 123.421 120.570 0.261 0.000 2.575 100 I HA 0.027 4.331 4.170 0.224 0.000 0.285 100 I C -1.515 174.803 176.117 0.335 0.000 1.085 100 I CA -1.520 59.935 61.300 0.258 0.000 1.403 100 I CB 0.210 38.294 38.000 0.140 0.000 1.409 100 I HN -0.756 7.522 8.210 0.184 0.043 0.557 101 P HA 0.207 4.540 4.420 -0.144 0.000 0.274 101 P C -2.356 174.929 177.300 -0.025 0.000 1.260 101 P CA -1.717 61.390 63.100 0.011 0.000 0.793 101 P CB -0.490 31.201 31.700 -0.016 0.000 1.048 102 P HA 0.086 4.479 4.420 -0.045 0.000 0.276 102 P C -1.624 175.653 177.300 -0.037 0.000 1.235 102 P CA 0.161 63.218 63.100 -0.070 0.000 0.772 102 P CB 0.250 31.884 31.700 -0.111 0.000 0.871 103 S N 0.000 115.690 115.700 -0.016 0.000 2.498 103 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 103 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 103 S CB 0.000 63.206 63.200 0.010 0.000 0.593 103 S HN 0.000 8.303 8.310 -0.012 0.000 0.517