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 2e5h_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMSG GLAPSKSTVY VSNLPFSLTN NDLYRIFSKY GKVVKVTIMK DATA SEQUENCE DKDTRKSKGV AFILFLDKDS AQNCTRAINN KQLFGRVIKA SIAI 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 -6 G C 0.000 174.902 174.900 0.004 0.000 0.946 -6 G CA 0.000 45.102 45.100 0.004 0.000 0.502 -5 S N 1.852 117.555 115.700 0.005 0.000 2.420 -5 S HA 0.445 4.916 4.470 0.003 0.000 0.313 -5 S C 0.501 175.105 174.600 0.008 0.000 1.079 -5 S CA -0.483 57.719 58.200 0.005 0.000 1.104 -5 S CB 1.016 64.218 63.200 0.004 0.000 0.969 -5 S HN -0.056 8.257 8.310 0.005 0.000 0.471 -4 S N 5.259 120.964 115.700 0.008 0.000 2.355 -4 S HA -0.055 4.425 4.470 0.016 0.000 0.222 -4 S C 0.904 175.513 174.600 0.015 0.000 1.031 -4 S CA 1.237 59.445 58.200 0.013 0.000 0.993 -4 S CB 0.425 63.633 63.200 0.013 0.000 0.859 -4 S HN 0.777 9.090 8.310 0.005 0.000 0.453 -3 G N -0.784 108.023 108.800 0.011 0.000 2.905 -3 G HA2 -0.174 3.792 3.960 0.010 0.000 0.199 -3 G HA3 -0.174 3.796 3.960 0.016 0.000 0.199 -3 G C -1.321 173.586 174.900 0.012 0.000 1.370 -3 G CA -0.372 44.735 45.100 0.012 0.000 0.966 -3 G HN -0.045 8.249 8.290 0.007 0.000 0.522 -2 S N 0.613 116.323 115.700 0.017 0.000 3.368 -2 S HA -0.419 4.068 4.470 0.029 0.000 0.381 -2 S C 0.778 175.386 174.600 0.014 0.000 0.975 -2 S CA 0.339 58.548 58.200 0.016 0.000 1.199 -2 S CB -0.705 62.494 63.200 -0.001 0.000 0.902 -2 S HN 0.249 8.572 8.310 0.022 0.000 0.472 -1 S N 2.680 118.390 115.700 0.018 0.000 2.374 -1 S HA -0.254 4.222 4.470 0.011 0.000 0.227 -1 S C 1.162 175.771 174.600 0.016 0.000 1.037 -1 S CA 1.424 59.633 58.200 0.015 0.000 1.024 -1 S CB 0.406 63.616 63.200 0.016 0.000 0.861 -1 S HN -0.036 8.271 8.310 0.021 0.015 0.456 0 G N 2.129 110.943 108.800 0.023 0.000 2.660 0 G HA2 -0.396 3.584 3.960 0.032 0.000 0.321 0 G HA3 -0.396 3.577 3.960 0.022 0.000 0.321 0 G C -0.657 174.253 174.900 0.018 0.000 1.246 0 G CA 0.323 45.437 45.100 0.024 0.000 1.000 0 G HN -0.208 8.095 8.290 0.028 0.004 0.550 1 M N -0.533 119.075 119.600 0.013 0.000 2.393 1 M HA -0.316 4.169 4.480 0.007 0.000 0.201 1 M C -0.795 175.511 176.300 0.010 0.000 0.403 1 M CA 0.710 56.016 55.300 0.009 0.000 0.471 1 M CB -0.706 31.898 32.600 0.008 0.000 1.669 1 M HN 0.098 8.396 8.290 0.012 0.000 0.864 2 S N -0.695 115.013 115.700 0.013 0.000 2.661 2 S HA 0.070 4.546 4.470 0.010 0.000 0.245 2 S C 0.570 175.175 174.600 0.009 0.000 1.117 2 S CA -0.605 57.602 58.200 0.012 0.000 1.091 2 S CB 0.177 63.387 63.200 0.016 0.000 0.887 2 S HN 0.006 8.312 8.310 0.015 0.013 0.491 3 G N -0.112 108.691 108.800 0.005 0.000 2.744 3 G HA2 -0.123 3.838 3.960 0.001 0.000 0.257 3 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.257 3 G C -0.082 174.817 174.900 -0.002 0.000 1.244 3 G CA 0.057 45.158 45.100 0.001 0.000 0.916 3 G HN -0.467 7.763 8.290 0.005 0.063 0.564 4 G N -2.381 106.414 108.800 -0.008 0.000 2.248 4 G HA2 -0.150 3.800 3.960 -0.017 0.000 0.252 4 G HA3 -0.150 3.805 3.960 -0.009 0.000 0.252 4 G C 0.043 174.935 174.900 -0.013 0.000 1.085 4 G CA -0.548 44.545 45.100 -0.012 0.000 0.845 4 G HN -0.252 8.032 8.290 -0.010 0.000 0.494 5 L N -2.923 118.290 121.223 -0.017 0.000 2.517 5 L HA -0.081 4.257 4.340 -0.004 0.000 0.294 5 L C -1.056 175.801 176.870 -0.022 0.000 1.264 5 L CA 1.336 56.166 54.840 -0.016 0.000 0.839 5 L CB -0.224 41.820 42.059 -0.026 0.000 1.098 5 L HN -0.518 7.701 8.230 -0.018 0.000 0.525 6 A N 1.229 124.044 122.820 -0.008 0.000 2.609 6 A HA 0.370 4.674 4.320 -0.028 0.000 0.291 6 A C -2.657 174.940 177.584 0.023 0.000 1.096 6 A CA -0.906 51.127 52.037 -0.005 0.000 0.684 6 A CB 0.973 19.975 19.000 0.004 0.000 1.282 6 A HN 0.144 8.298 8.150 0.006 0.000 0.412 7 P HA -0.123 4.385 4.420 0.147 0.000 0.239 7 P C -0.658 176.695 177.300 0.088 0.000 1.184 7 P CA 0.022 63.176 63.100 0.089 0.000 0.760 7 P CB 0.171 31.920 31.700 0.082 0.000 0.884 8 S N -0.895 114.840 115.700 0.058 0.000 2.574 8 S HA -0.290 4.204 4.470 0.040 0.000 0.302 8 S C 1.420 176.053 174.600 0.054 0.000 1.270 8 S CA 0.782 59.011 58.200 0.048 0.000 1.040 8 S CB 1.517 64.740 63.200 0.040 0.000 0.767 8 S HN -0.255 7.965 8.310 0.045 0.117 0.494 9 K N 2.922 123.344 120.400 0.037 0.000 2.066 9 K HA -0.408 3.926 4.320 0.024 0.000 0.221 9 K C 1.414 178.025 176.600 0.019 0.000 1.056 9 K CA 3.100 59.400 56.287 0.022 0.000 0.950 9 K CB -0.187 32.316 32.500 0.006 0.000 0.726 9 K HN 0.482 8.751 8.250 0.030 0.000 0.456 10 S N -2.249 113.469 115.700 0.030 0.000 2.412 10 S HA -0.346 4.130 4.470 0.009 0.000 0.246 10 S C 0.965 175.614 174.600 0.082 0.000 1.073 10 S CA 1.805 60.036 58.200 0.051 0.000 1.186 10 S CB -0.494 62.762 63.200 0.094 0.000 1.084 10 S HN 0.139 8.468 8.310 0.032 0.000 0.434 11 T N 4.602 119.224 114.554 0.114 0.000 2.860 11 T HA -0.328 4.333 4.350 0.182 -0.202 0.295 11 T C -0.324 174.423 174.700 0.078 0.000 1.041 11 T CA 2.832 65.017 62.100 0.141 0.000 1.132 11 T CB 0.316 69.286 68.868 0.170 0.000 1.072 11 T HN -0.548 7.751 8.240 0.099 0.000 0.504 12 V N 4.333 124.278 119.914 0.053 0.000 2.407 12 V HA 0.082 4.160 4.120 -0.070 0.000 0.291 12 V C -1.607 174.363 176.094 -0.207 0.000 1.018 12 V CA -1.166 61.096 62.300 -0.063 0.000 0.842 12 V CB 1.550 33.340 31.823 -0.056 0.000 0.996 12 V HN 0.850 8.983 8.190 0.095 0.114 0.426 13 Y N 10.260 130.330 120.300 -0.383 0.000 2.584 13 Y HA -0.055 3.760 4.550 -1.224 0.000 0.351 13 Y C -1.888 173.783 175.900 -0.382 0.000 1.030 13 Y CA -0.473 57.230 58.100 -0.662 0.000 1.332 13 Y CB -0.364 37.773 38.460 -0.538 0.000 1.148 13 Y HN 0.709 8.873 8.280 -0.047 0.087 0.528 14 V N 9.167 129.002 119.914 -0.131 0.000 2.495 14 V HA 0.733 5.131 4.120 0.118 -0.208 0.298 14 V C -0.874 175.297 176.094 0.128 0.000 1.031 14 V CA -2.306 60.034 62.300 0.066 0.000 0.871 14 V CB 1.724 33.612 31.823 0.108 0.000 0.988 14 V HN 0.265 8.173 8.190 -0.470 0.000 0.432 15 S N 5.185 120.990 115.700 0.175 0.000 2.671 15 S HA 0.415 4.994 4.470 0.181 0.000 0.299 15 S C -0.399 174.285 174.600 0.141 0.000 1.116 15 S CA -1.842 56.464 58.200 0.176 0.000 0.912 15 S CB 2.693 66.004 63.200 0.185 0.000 1.130 15 S HN 0.553 8.954 8.310 0.152 0.000 0.501 16 N N -2.471 116.313 118.700 0.139 0.000 2.747 16 N HA -0.396 4.428 4.740 0.140 0.000 0.249 16 N C -1.774 173.801 175.510 0.109 0.000 1.107 16 N CA 1.185 54.310 53.050 0.125 0.000 0.707 16 N CB -0.806 37.740 38.487 0.099 0.000 1.054 16 N HN 0.417 8.888 8.380 0.151 0.000 0.555 17 L N -3.507 117.787 121.223 0.119 0.000 2.375 17 L HA 0.150 4.499 4.340 0.015 0.000 0.271 17 L C -1.495 175.348 176.870 -0.045 0.000 1.107 17 L CA -2.529 52.341 54.840 0.050 0.000 0.806 17 L CB 1.213 43.337 42.059 0.108 0.000 1.146 17 L HN -0.498 7.692 8.230 0.152 0.132 0.447 18 P HA 0.143 4.186 4.420 -0.629 0.000 0.259 18 P C 0.256 177.274 177.300 -0.470 0.000 1.635 18 P CA -0.381 62.400 63.100 -0.533 0.000 1.199 18 P CB -1.678 29.548 31.700 -0.790 0.000 1.850 19 F N 2.192 122.096 119.950 -0.077 0.000 2.225 19 F HA -0.422 4.082 4.527 -0.038 0.000 0.302 19 F C 0.388 176.157 175.800 -0.051 0.000 1.068 19 F CA 1.829 59.802 58.000 -0.045 0.000 1.327 19 F CB -1.524 37.468 39.000 -0.013 0.000 1.043 19 F HN -0.363 7.680 8.300 -0.396 0.020 0.506 20 S N -0.246 115.242 115.700 -0.353 0.000 2.423 20 S HA -0.257 4.224 4.470 0.018 0.000 0.238 20 S C 0.470 175.024 174.600 -0.076 0.000 1.028 20 S CA 2.234 60.342 58.200 -0.153 0.000 1.000 20 S CB -0.074 62.979 63.200 -0.245 0.000 0.797 20 S HN -0.122 7.569 8.310 -0.964 0.041 0.487 21 L N -1.405 119.737 121.223 -0.135 0.000 2.505 21 L HA 0.069 4.429 4.340 -0.054 -0.053 0.226 21 L C 0.208 177.071 176.870 -0.011 0.000 1.211 21 L CA -0.063 54.726 54.840 -0.085 0.000 0.828 21 L CB 0.801 42.759 42.059 -0.169 0.000 1.331 21 L HN -0.005 7.937 8.230 -0.229 0.151 0.513 22 T N -2.985 111.573 114.554 0.007 0.000 2.916 22 T HA 0.374 4.748 4.350 0.039 0.000 0.292 22 T C 0.545 175.275 174.700 0.050 0.000 1.055 22 T CA -3.193 58.926 62.100 0.031 0.000 1.009 22 T CB 1.581 70.463 68.868 0.024 0.000 1.118 22 T HN -0.100 8.414 8.240 -0.001 -0.274 0.497 23 N N 3.665 122.400 118.700 0.059 0.000 2.112 23 N HA -0.467 4.335 4.740 0.103 0.000 0.200 23 N C 1.666 177.243 175.510 0.112 0.000 1.011 23 N CA 3.959 57.059 53.050 0.085 0.000 0.891 23 N CB -0.351 38.174 38.487 0.063 0.000 1.060 23 N HN 0.559 8.968 8.380 0.049 0.000 0.478 24 N N -0.676 118.059 118.700 0.059 0.000 2.036 24 N HA -0.391 4.352 4.740 0.006 0.000 0.195 24 N C 1.434 177.001 175.510 0.096 0.000 1.037 24 N CA 3.300 56.372 53.050 0.036 0.000 0.855 24 N CB -0.028 38.448 38.487 -0.018 0.000 1.033 24 N HN -0.237 8.163 8.380 0.034 0.000 0.423 25 D N 0.686 121.127 120.400 0.069 0.000 2.137 25 D HA -0.336 4.341 4.640 0.061 0.000 0.189 25 D C 2.545 178.904 176.300 0.099 0.000 0.998 25 D CA 3.227 57.266 54.000 0.064 0.000 0.839 25 D CB -0.360 40.453 40.800 0.020 0.000 0.962 25 D HN -0.370 7.959 8.370 0.048 0.070 0.446 26 L N -0.655 120.645 121.223 0.128 0.000 1.990 26 L HA -0.495 3.893 4.340 0.081 0.000 0.213 26 L C 1.919 179.006 176.870 0.362 0.000 1.072 26 L CA 3.100 58.086 54.840 0.243 0.000 0.755 26 L CB -0.457 41.825 42.059 0.372 0.000 0.889 26 L HN -0.635 7.658 8.230 0.106 0.000 0.432 27 Y N -1.048 119.345 120.300 0.155 0.000 2.132 27 Y HA -0.516 4.079 4.550 0.075 0.000 0.280 27 Y C 1.638 177.583 175.900 0.075 0.000 1.193 27 Y CA 3.539 61.692 58.100 0.088 0.000 1.157 27 Y CB -0.116 38.359 38.460 0.025 0.000 0.966 27 Y HN 0.110 8.590 8.280 0.334 0.000 0.511 28 R N -2.815 117.893 120.500 0.347 0.000 2.057 28 R HA -0.249 4.243 4.340 0.254 0.000 0.224 28 R C 2.946 179.281 176.300 0.057 0.000 1.136 28 R CA 2.609 58.833 56.100 0.206 0.000 0.968 28 R CB 0.362 30.747 30.300 0.142 0.000 0.863 28 R HN -0.623 7.732 8.270 0.310 0.100 0.433 29 I N 0.924 121.492 120.570 -0.003 0.000 2.236 29 I HA -0.479 3.618 4.170 -0.121 0.000 0.249 29 I C 1.827 177.785 176.117 -0.265 0.000 1.102 29 I CA 3.707 64.906 61.300 -0.169 0.000 1.365 29 I CB 0.024 37.855 38.000 -0.281 0.000 1.051 29 I HN 0.349 8.480 8.210 0.044 0.105 0.420 30 F N -4.766 115.206 119.950 0.036 0.000 2.698 30 F HA 0.051 4.745 4.527 0.278 0.000 0.295 30 F C 0.937 176.753 175.800 0.027 0.000 1.124 30 F CA 1.093 59.159 58.000 0.111 0.000 1.426 30 F CB -0.007 39.023 39.000 0.051 0.000 1.120 30 F HN 0.233 8.574 8.300 0.104 0.021 0.583 31 S N -0.022 115.715 115.700 0.061 0.000 2.507 31 S HA -0.159 4.543 4.470 -0.031 -0.251 0.235 31 S C 1.119 175.719 174.600 -0.001 0.000 0.988 31 S CA 1.907 60.108 58.200 0.002 0.000 0.944 31 S CB -0.208 63.004 63.200 0.020 0.000 0.762 31 S HN 0.017 8.159 8.310 0.055 0.201 0.526 32 K N -1.588 118.741 120.400 -0.119 0.000 2.283 32 K HA -0.206 4.028 4.320 -0.143 0.000 0.202 32 K C 0.866 177.315 176.600 -0.252 0.000 1.048 32 K CA 1.915 58.045 56.287 -0.262 0.000 0.948 32 K CB -0.090 32.123 32.500 -0.480 0.000 0.742 32 K HN -0.627 7.477 8.250 -0.137 0.064 0.458 33 Y N -1.785 118.608 120.300 0.155 0.000 2.382 33 Y HA 0.072 4.686 4.550 0.107 0.000 0.292 33 Y C 0.460 176.472 175.900 0.186 0.000 1.151 33 Y CA 0.483 58.682 58.100 0.165 0.000 1.198 33 Y CB 1.681 40.265 38.460 0.206 0.000 1.195 33 Y HN -0.640 7.520 8.280 0.043 0.147 0.530 34 G N -5.096 103.986 108.800 0.470 0.000 2.690 34 G HA2 0.176 4.282 3.960 0.244 0.000 0.291 34 G HA3 0.176 4.441 3.960 0.509 0.000 0.291 34 G C -2.757 172.270 174.900 0.212 0.000 1.403 34 G CA -0.951 44.375 45.100 0.377 0.000 0.864 34 G HN -0.775 7.868 8.290 0.587 0.000 0.480 35 K N 0.253 120.724 120.400 0.119 0.000 2.401 35 K HA -0.148 4.140 4.320 -0.054 0.000 0.278 35 K C -0.887 175.590 176.600 -0.204 0.000 1.018 35 K CA 0.199 56.472 56.287 -0.024 0.000 0.981 35 K CB 0.668 33.183 32.500 0.024 0.000 0.933 35 K HN 0.219 8.560 8.250 0.152 0.000 0.477 36 V N 5.041 124.684 119.914 -0.453 0.000 2.483 36 V HA 0.136 3.971 4.120 -0.671 -0.117 0.295 36 V C -0.182 175.669 176.094 -0.404 0.000 1.035 36 V CA -0.816 61.068 62.300 -0.693 0.000 0.896 36 V CB 1.485 32.610 31.823 -1.163 0.000 0.986 36 V HN -0.020 7.904 8.190 -0.443 0.000 0.447 37 V N 4.481 124.261 119.914 -0.223 0.000 2.788 37 V HA 0.007 4.150 4.120 0.040 0.000 0.241 37 V C -0.075 176.038 176.094 0.032 0.000 1.083 37 V CA 1.075 63.357 62.300 -0.031 0.000 1.103 37 V CB 1.050 32.865 31.823 -0.013 0.000 0.800 37 V HN 0.201 8.228 8.190 -0.271 0.000 0.476 38 K N -1.833 118.547 120.400 -0.034 0.000 2.527 38 K HA 0.275 4.645 4.320 0.084 0.000 0.260 38 K C -2.522 174.060 176.600 -0.028 0.000 0.937 38 K CA -1.468 54.828 56.287 0.015 0.000 0.826 38 K CB 4.430 36.935 32.500 0.010 0.000 1.359 38 K HN -0.775 7.407 8.250 -0.112 0.000 0.434 39 V N 3.531 123.462 119.914 0.028 0.000 2.357 39 V HA 0.254 4.341 4.120 -0.055 0.000 0.284 39 V C -0.438 175.666 176.094 0.017 0.000 1.018 39 V CA -0.934 61.373 62.300 0.011 0.000 0.841 39 V CB 0.572 32.444 31.823 0.082 0.000 0.991 39 V HN 0.394 8.625 8.190 0.069 0.000 0.437 40 T N 9.796 124.356 114.554 0.010 0.000 2.859 40 T HA 0.308 4.655 4.350 -0.005 0.000 0.281 40 T C -1.558 173.169 174.700 0.045 0.000 1.005 40 T CA -0.641 61.465 62.100 0.011 0.000 1.025 40 T CB 1.845 70.703 68.868 -0.017 0.000 0.977 40 T HN 0.697 8.936 8.240 -0.001 0.000 0.458 41 I N 3.078 123.659 120.570 0.019 0.000 2.619 41 I HA 0.091 4.319 4.170 0.097 0.000 0.292 41 I C -1.054 175.064 176.117 0.002 0.000 1.100 41 I CA -1.198 60.130 61.300 0.046 0.000 1.043 41 I CB 3.312 41.343 38.000 0.051 0.000 1.239 41 I HN 0.292 8.494 8.210 -0.014 0.000 0.420 42 M N 5.596 125.215 119.600 0.031 0.000 2.247 42 M HA 0.161 4.597 4.480 -0.074 0.000 0.326 42 M C -1.038 175.261 176.300 -0.002 0.000 1.134 42 M CA -0.415 54.879 55.300 -0.010 0.000 1.136 42 M CB 0.574 33.199 32.600 0.042 0.000 1.454 42 M HN 0.357 8.703 8.290 0.093 0.000 0.467 43 K N -1.374 119.014 120.400 -0.020 0.000 2.523 43 K HA 0.487 5.000 4.320 -0.022 -0.207 0.257 43 K C -0.954 175.633 176.600 -0.022 0.000 0.932 43 K CA -1.136 55.137 56.287 -0.023 0.000 0.812 43 K CB 3.607 36.090 32.500 -0.028 0.000 1.326 43 K HN -0.136 8.094 8.250 -0.033 0.000 0.433 44 D N 2.657 123.042 120.400 -0.026 0.000 2.411 44 D HA 0.114 4.747 4.640 -0.012 0.000 0.251 44 D C 1.154 177.441 176.300 -0.022 0.000 1.201 44 D CA -0.436 53.552 54.000 -0.021 0.000 0.996 44 D CB 1.808 42.592 40.800 -0.026 0.000 1.101 44 D HN 0.013 8.362 8.370 -0.036 0.000 0.504 45 K N 0.138 120.528 120.400 -0.017 0.000 2.121 45 K HA -0.076 4.233 4.320 -0.018 0.000 0.203 45 K C 1.793 178.382 176.600 -0.018 0.000 1.041 45 K CA 2.564 58.841 56.287 -0.017 0.000 0.969 45 K CB 0.487 32.979 32.500 -0.012 0.000 0.799 45 K HN 0.159 8.401 8.250 -0.014 0.000 0.456 46 D N -1.180 119.210 120.400 -0.017 0.000 2.092 46 D HA -0.091 4.540 4.640 -0.015 0.000 0.203 46 D C 2.082 178.368 176.300 -0.023 0.000 0.978 46 D CA 2.570 56.560 54.000 -0.017 0.000 0.861 46 D CB -0.059 40.733 40.800 -0.013 0.000 1.005 46 D HN -0.254 8.294 8.370 -0.015 -0.187 0.450 47 T N -3.245 111.291 114.554 -0.029 0.000 2.699 47 T HA -0.321 4.007 4.350 -0.037 0.000 0.268 47 T C 0.617 175.288 174.700 -0.048 0.000 1.036 47 T CA 1.983 64.058 62.100 -0.042 0.000 1.147 47 T CB 0.512 69.347 68.868 -0.055 0.000 0.862 47 T HN -0.330 8.016 8.240 -0.026 -0.122 0.446 48 R N -1.884 118.589 120.500 -0.046 0.000 3.322 48 R HA -0.378 4.153 4.340 -0.038 -0.213 0.266 48 R C -1.869 174.393 176.300 -0.065 0.000 1.072 48 R CA 0.856 56.929 56.100 -0.045 0.000 0.715 48 R CB -1.549 28.730 30.300 -0.035 0.000 1.199 48 R HN 0.068 8.307 8.270 -0.040 0.008 0.421 49 K N -1.989 118.358 120.400 -0.088 0.000 2.400 49 K HA 0.247 4.491 4.320 -0.126 0.000 0.246 49 K C -0.419 176.110 176.600 -0.119 0.000 0.995 49 K CA -2.185 54.017 56.287 -0.142 0.000 0.840 49 K CB 2.119 34.472 32.500 -0.245 0.000 1.293 49 K HN -0.675 7.529 8.250 -0.078 0.000 0.445 50 S N 1.104 116.726 115.700 -0.130 0.000 2.355 50 S HA -0.242 4.499 4.470 -0.008 -0.276 0.222 50 S C 0.352 174.937 174.600 -0.024 0.000 1.031 50 S CA 2.395 60.574 58.200 -0.035 0.000 0.993 50 S CB 0.385 63.616 63.200 0.052 0.000 0.859 50 S HN 0.281 8.483 8.310 -0.181 0.000 0.453 51 K N -3.158 117.169 120.400 -0.123 0.000 3.230 51 K HA -0.308 3.937 4.320 -0.125 0.000 0.285 51 K C 0.039 176.721 176.600 0.136 0.000 1.196 51 K CA 0.223 56.489 56.287 -0.035 0.000 0.838 51 K CB -1.869 30.624 32.500 -0.011 0.000 1.262 51 K HN 0.202 8.251 8.250 -0.336 0.000 0.492 52 G N -4.205 104.740 108.800 0.242 0.000 2.507 52 G HA2 -0.473 3.822 3.960 0.267 0.000 0.240 52 G HA3 -0.473 3.659 3.960 0.227 -0.035 0.240 52 G C -0.541 174.461 174.900 0.170 0.000 1.119 52 G CA 0.871 46.114 45.100 0.239 0.000 0.664 52 G HN -0.074 8.341 8.290 0.263 0.033 0.516 53 V N 4.511 124.518 119.914 0.155 0.000 2.484 53 V HA -0.437 3.917 4.120 0.166 -0.135 0.276 53 V C -1.497 174.673 176.094 0.127 0.000 0.976 53 V CA 1.441 63.833 62.300 0.153 0.000 1.141 53 V CB -1.389 30.546 31.823 0.186 0.000 0.975 53 V HN -0.456 7.692 8.190 0.146 0.129 0.466 54 A N 7.980 130.843 122.820 0.072 0.000 2.449 54 A HA 0.744 5.175 4.320 0.184 0.000 0.302 54 A C -2.470 175.105 177.584 -0.015 0.000 1.048 54 A CA -1.347 50.753 52.037 0.105 0.000 0.708 54 A CB 3.802 22.864 19.000 0.103 0.000 1.274 54 A HN 0.936 9.099 8.150 0.023 0.000 0.410 55 F N 0.552 120.380 119.950 -0.204 0.000 2.427 55 F HA 0.563 5.113 4.527 -0.246 -0.171 0.346 55 F C -1.166 174.514 175.800 -0.201 0.000 1.120 55 F CA -2.280 55.586 58.000 -0.225 0.000 1.033 55 F CB 2.614 41.481 39.000 -0.223 0.000 1.126 55 F HN 0.409 8.787 8.300 0.319 0.114 0.462 56 I N 2.251 122.738 120.570 -0.139 0.000 2.321 56 I HA 0.197 4.213 4.170 -0.256 0.000 0.291 56 I C -1.563 174.524 176.117 -0.051 0.000 0.998 56 I CA -2.059 59.091 61.300 -0.251 0.000 1.227 56 I CB 0.680 38.299 38.000 -0.635 0.000 1.368 56 I HN 0.674 8.771 8.210 -0.188 0.000 0.466 57 L N 7.812 128.965 121.223 -0.116 0.000 2.260 57 L HA 0.298 4.705 4.340 0.112 0.000 0.289 57 L C -2.116 174.677 176.870 -0.128 0.000 1.057 57 L CA -0.753 54.077 54.840 -0.017 0.000 0.811 57 L CB 1.237 43.284 42.059 -0.020 0.000 1.184 57 L HN 0.023 8.148 8.230 -0.175 0.000 0.429 58 F N 2.710 122.620 119.950 -0.068 0.000 2.461 58 F HA 0.273 4.873 4.527 -0.078 -0.120 0.332 58 F C -0.216 175.566 175.800 -0.031 0.000 1.073 58 F CA -0.054 57.912 58.000 -0.057 0.000 1.017 58 F CB 2.041 41.016 39.000 -0.042 0.000 1.301 58 F HN -0.051 8.489 8.300 0.399 0.000 0.492 59 L N -0.893 120.435 121.223 0.175 0.000 2.145 59 L HA 0.013 4.394 4.340 0.070 0.000 0.201 59 L C -0.521 176.408 176.870 0.099 0.000 1.075 59 L CA 1.127 56.026 54.840 0.099 0.000 0.773 59 L CB 0.992 43.093 42.059 0.070 0.000 0.936 59 L HN -0.106 8.255 8.230 0.220 0.000 0.451 60 D N -3.696 116.774 120.400 0.116 0.000 2.492 60 D HA 0.150 4.822 4.640 0.053 0.000 0.248 60 D C 0.312 176.635 176.300 0.038 0.000 1.101 60 D CA -1.634 52.407 54.000 0.067 0.000 0.840 60 D CB 1.870 42.702 40.800 0.053 0.000 1.209 60 D HN -0.538 7.930 8.370 0.163 0.000 0.524 61 K N 6.424 126.830 120.400 0.010 0.000 2.077 61 K HA -0.500 3.785 4.320 -0.057 0.000 0.213 61 K C 0.667 177.221 176.600 -0.078 0.000 1.051 61 K CA 3.481 59.745 56.287 -0.039 0.000 0.929 61 K CB 0.066 32.550 32.500 -0.026 0.000 0.715 61 K HN 0.545 8.807 8.250 0.020 0.000 0.451 62 D N -2.209 118.165 120.400 -0.043 0.000 2.149 62 D HA -0.284 4.488 4.640 -0.055 -0.165 0.194 62 D C 2.749 179.009 176.300 -0.067 0.000 1.001 62 D CA 3.258 57.230 54.000 -0.046 0.000 0.849 62 D CB -0.850 39.940 40.800 -0.016 0.000 0.939 62 D HN -0.088 8.539 8.370 -0.020 -0.269 0.449 63 S N -0.659 115.013 115.700 -0.046 0.000 2.383 63 S HA -0.304 4.165 4.470 -0.002 0.000 0.227 63 S C 1.663 176.117 174.600 -0.243 0.000 1.026 63 S CA 3.258 61.439 58.200 -0.032 0.000 0.981 63 S CB -0.074 63.190 63.200 0.106 0.000 0.818 63 S HN -0.087 8.203 8.310 -0.014 0.011 0.472 64 A N 2.409 124.946 122.820 -0.472 0.000 1.865 64 A HA -0.397 2.683 4.320 -2.067 0.000 0.217 64 A C 1.940 179.180 177.584 -0.573 0.000 1.191 64 A CA 3.019 54.452 52.037 -1.007 0.000 0.623 64 A CB -0.747 17.797 19.000 -0.759 0.000 0.826 64 A HN -0.754 7.137 8.150 -0.278 0.093 0.444 65 Q N -1.386 118.220 119.800 -0.323 0.000 2.047 65 Q HA -0.522 3.691 4.340 -0.213 0.000 0.211 65 Q C 2.343 178.207 176.000 -0.228 0.000 1.005 65 Q CA 3.244 58.913 55.803 -0.222 0.000 0.866 65 Q CB -0.307 28.347 28.738 -0.141 0.000 0.938 65 Q HN -0.013 8.096 8.270 -0.268 0.000 0.414 66 N N -1.411 117.170 118.700 -0.197 0.000 2.069 66 N HA -0.330 4.327 4.740 -0.138 0.000 0.196 66 N C 2.014 177.317 175.510 -0.344 0.000 1.024 66 N CA 3.114 56.057 53.050 -0.179 0.000 0.869 66 N CB -0.304 38.138 38.487 -0.074 0.000 1.035 66 N HN -0.602 7.675 8.380 -0.171 0.000 0.434 67 C N -1.330 117.705 119.300 -0.443 0.000 2.446 67 C HA -0.211 3.381 4.460 -1.447 0.000 0.277 67 C C 1.318 176.067 174.990 -0.401 0.000 1.275 67 C CA 3.220 61.833 59.018 -0.675 0.000 1.727 67 C CB -0.282 27.302 27.740 -0.260 0.000 2.010 67 C HN -0.362 7.559 8.230 -0.370 0.087 0.486 68 T N 0.282 114.663 114.554 -0.288 0.000 3.025 68 T HA -0.236 4.038 4.350 -0.127 0.000 0.270 68 T C 0.979 175.587 174.700 -0.153 0.000 1.126 68 T CA 3.977 65.968 62.100 -0.180 0.000 1.105 68 T CB -0.796 67.971 68.868 -0.170 0.000 0.884 68 T HN 0.151 8.110 8.240 -0.336 0.079 0.522 69 R N -1.228 119.159 120.500 -0.189 0.000 2.394 69 R HA 0.025 4.303 4.340 -0.103 0.000 0.220 69 R C -0.476 175.738 176.300 -0.145 0.000 0.887 69 R CA -0.048 55.970 56.100 -0.137 0.000 1.034 69 R CB 0.612 30.844 30.300 -0.114 0.000 1.179 69 R HN -0.413 7.501 8.270 -0.254 0.204 0.561 70 A N -0.805 121.860 122.820 -0.258 0.000 1.874 70 A HA -0.094 4.162 4.320 -0.106 0.000 0.214 70 A C 1.870 179.388 177.584 -0.109 0.000 1.189 70 A CA 2.196 54.093 52.037 -0.233 0.000 0.615 70 A CB 0.374 19.034 19.000 -0.567 0.000 0.830 70 A HN -0.208 7.594 8.150 -0.368 0.126 0.443 71 I N -8.279 112.210 120.570 -0.134 0.000 3.035 71 I HA -0.128 4.085 4.170 0.070 0.000 0.271 71 I C -0.612 175.514 176.117 0.015 0.000 1.190 71 I CA 0.440 61.753 61.300 0.021 0.000 1.472 71 I CB 0.856 38.922 38.000 0.111 0.000 1.116 71 I HN -0.404 7.643 8.210 -0.272 0.000 0.443 72 N N 0.535 119.220 118.700 -0.025 0.000 2.357 72 N HA -0.401 4.339 4.740 -0.000 0.000 0.257 72 N C -0.321 175.183 175.510 -0.010 0.000 1.250 72 N CA 1.402 54.441 53.050 -0.019 0.000 0.862 72 N CB 0.560 39.019 38.487 -0.047 0.000 1.066 72 N HN -0.793 7.545 8.380 -0.070 0.000 0.468 73 N N 2.160 120.860 118.700 -0.000 0.000 2.746 73 N HA -0.385 4.358 4.740 0.004 0.000 0.250 73 N C -1.293 174.223 175.510 0.011 0.000 1.055 73 N CA 1.748 54.799 53.050 0.002 0.000 0.699 73 N CB -1.088 37.395 38.487 -0.008 0.000 0.919 73 N HN 0.357 8.739 8.380 0.003 0.000 0.548 74 K N -3.434 116.980 120.400 0.024 0.000 2.466 74 K HA 0.387 4.720 4.320 0.023 0.000 0.277 74 K C -1.764 174.860 176.600 0.040 0.000 1.039 74 K CA -1.615 54.691 56.287 0.031 0.000 0.904 74 K CB 3.644 36.168 32.500 0.039 0.000 1.506 74 K HN -0.726 7.542 8.250 0.029 0.000 0.441 75 Q N -1.353 118.471 119.800 0.039 0.000 2.331 75 Q HA 0.211 4.583 4.340 0.053 0.000 0.267 75 Q C -0.990 175.041 176.000 0.052 0.000 1.006 75 Q CA -0.609 55.220 55.803 0.044 0.000 0.818 75 Q CB 1.047 29.802 28.738 0.027 0.000 1.276 75 Q HN 0.243 8.532 8.270 0.032 0.000 0.450 76 L N 1.907 123.184 121.223 0.091 0.000 2.371 76 L HA 0.356 4.726 4.340 0.050 0.000 0.262 76 L C -0.091 176.918 176.870 0.232 0.000 1.006 76 L CA -0.567 54.357 54.840 0.141 0.000 0.818 76 L CB 3.032 45.229 42.059 0.231 0.000 1.354 76 L HN 0.132 8.321 8.230 0.099 0.100 0.415 77 F N -0.026 119.902 119.950 -0.038 0.000 3.099 77 F HA -0.419 4.078 4.527 -0.050 0.000 0.276 77 F C 0.582 176.356 175.800 -0.043 0.000 0.914 77 F CA 0.810 58.780 58.000 -0.051 0.000 0.948 77 F CB -1.534 37.422 39.000 -0.074 0.000 0.983 77 F HN 0.676 8.877 8.300 -0.165 0.000 0.638 78 G N -4.053 104.795 108.800 0.079 0.000 2.256 78 G HA2 -0.302 3.675 3.960 0.029 0.000 0.272 78 G HA3 -0.302 3.682 3.960 0.041 0.000 0.272 78 G C -1.486 173.452 174.900 0.064 0.000 1.076 78 G CA -0.040 45.091 45.100 0.051 0.000 0.882 78 G HN 0.125 8.394 8.290 0.042 0.046 0.497 79 R N -2.969 117.578 120.500 0.078 0.000 2.678 79 R HA 0.091 4.467 4.340 0.059 0.000 0.267 79 R C -1.407 174.938 176.300 0.074 0.000 1.173 79 R CA -1.877 54.266 56.100 0.072 0.000 1.061 79 R CB 1.846 32.189 30.300 0.072 0.000 1.262 79 R HN -0.061 8.169 8.270 0.088 0.093 0.427 80 V N 6.101 126.051 119.914 0.059 0.000 2.452 80 V HA -0.094 4.267 4.120 0.053 -0.209 0.286 80 V C -0.336 175.797 176.094 0.064 0.000 0.995 80 V CA 1.263 63.595 62.300 0.054 0.000 1.116 80 V CB -0.362 31.485 31.823 0.040 0.000 0.954 80 V HN 0.538 8.759 8.190 0.052 0.000 0.473 81 I N 8.505 129.119 120.570 0.073 0.000 2.385 81 I HA 0.050 4.413 4.170 0.091 -0.138 0.294 81 I C -1.248 174.910 176.117 0.069 0.000 0.988 81 I CA -0.946 60.407 61.300 0.087 0.000 1.265 81 I CB 1.304 39.373 38.000 0.115 0.000 1.388 81 I HN -0.039 8.214 8.210 0.071 0.000 0.480 82 K N 6.322 126.762 120.400 0.066 0.000 2.274 82 K HA 0.397 4.729 4.320 0.020 0.000 0.262 82 K C -1.857 174.766 176.600 0.038 0.000 0.961 82 K CA -1.623 54.683 56.287 0.032 0.000 0.833 82 K CB 2.335 34.836 32.500 0.001 0.000 1.102 82 K HN -0.259 8.040 8.250 0.082 0.000 0.436 83 A N 3.960 126.787 122.820 0.012 0.000 2.350 83 A HA 0.931 5.497 4.320 0.032 -0.227 0.324 83 A C -1.024 176.531 177.584 -0.048 0.000 1.118 83 A CA -1.474 50.565 52.037 0.003 0.000 0.783 83 A CB 2.322 21.328 19.000 0.009 0.000 1.236 83 A HN 0.309 8.458 8.150 -0.003 0.000 0.457 84 S N -0.804 114.864 115.700 -0.054 0.000 2.548 84 S HA 0.240 4.662 4.470 -0.080 0.000 0.278 84 S C -1.519 173.053 174.600 -0.046 0.000 1.150 84 S CA -0.590 57.563 58.200 -0.078 0.000 0.907 84 S CB 3.631 66.748 63.200 -0.139 0.000 1.108 84 S HN 0.326 8.623 8.310 -0.023 0.000 0.459 85 I N 3.781 124.320 120.570 -0.052 0.000 2.671 85 I HA -0.189 3.958 4.170 -0.039 0.000 0.285 85 I C 0.414 176.548 176.117 0.028 0.000 1.148 85 I CA -0.872 60.411 61.300 -0.028 0.000 1.386 85 I CB -1.061 36.915 38.000 -0.041 0.000 1.406 85 I HN 0.483 8.653 8.210 -0.065 0.000 0.540 86 A N 9.594 132.467 122.820 0.087 0.000 2.639 86 A HA 0.030 4.494 4.320 0.240 0.000 0.295 86 A C -1.481 176.193 177.584 0.150 0.000 1.443 86 A CA 0.480 52.638 52.037 0.203 0.000 1.117 86 A CB -1.309 17.892 19.000 0.335 0.000 1.098 86 A HN 0.364 8.549 8.150 0.058 0.000 0.552 87 I N 0.000 120.632 120.570 0.103 0.000 2.984 87 I HA 0.000 4.218 4.170 0.080 0.000 0.288 87 I CA 0.000 61.342 61.300 0.070 0.000 1.566 87 I CB 0.000 38.023 38.000 0.038 0.000 1.214 87 I HN 0.000 8.264 8.210 0.090 0.000 0.494