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 2u1a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAPAQPLSEN PPNHILFLTN LPEETNELML SMLFNQFPGF KEVRLVPGRH DATA SEQUENCE DIAFVEFDNE VQAGAARDAL QGFKITQNNA MKISFAKK 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 A N 2.008 124.824 122.820 -0.007 0.000 1.900 2 A HA -0.107 4.208 4.320 -0.010 0.000 0.251 2 A C -2.441 175.139 177.584 -0.008 0.000 1.334 2 A CA -0.112 51.920 52.037 -0.008 0.000 0.728 2 A CB -1.086 17.910 19.000 -0.008 0.000 1.197 2 A HN 0.192 8.337 8.150 -0.007 0.000 0.278 3 P HA 0.123 4.539 4.420 -0.007 0.000 0.290 3 P C -0.382 176.912 177.300 -0.009 0.000 1.275 3 P CA -0.690 62.406 63.100 -0.008 0.000 0.841 3 P CB 0.981 32.677 31.700 -0.008 0.000 1.042 4 A N 3.664 126.479 122.820 -0.008 0.000 3.126 4 A HA 0.163 4.477 4.320 -0.009 0.000 0.268 4 A C -0.835 176.744 177.584 -0.009 0.000 1.605 4 A CA -0.406 51.626 52.037 -0.008 0.000 1.305 4 A CB -1.233 17.763 19.000 -0.007 0.000 1.160 4 A HN 0.251 8.397 8.150 -0.007 0.000 0.609 5 Q N 1.468 121.262 119.800 -0.010 0.000 2.413 5 Q HA 0.344 4.679 4.340 -0.009 0.000 0.276 5 Q C -2.239 173.754 176.000 -0.012 0.000 1.099 5 Q CA -3.031 52.767 55.803 -0.010 0.000 0.814 5 Q CB 2.104 30.837 28.738 -0.009 0.000 1.379 5 Q HN -0.340 7.868 8.270 -0.011 0.055 0.436 6 P HA 0.126 4.537 4.420 -0.016 0.000 0.230 6 P C -1.799 175.491 177.300 -0.016 0.000 1.791 6 P CA -0.071 63.021 63.100 -0.014 0.000 1.020 6 P CB -1.462 30.231 31.700 -0.012 0.000 1.977 7 L N 1.864 123.076 121.223 -0.018 0.000 2.326 7 L HA 0.089 4.419 4.340 -0.017 0.000 0.278 7 L C -0.125 176.729 176.870 -0.027 0.000 1.092 7 L CA 0.170 54.998 54.840 -0.020 0.000 0.810 7 L CB 0.662 42.709 42.059 -0.019 0.000 1.153 7 L HN -0.096 8.069 8.230 -0.018 0.054 0.439 8 S N 3.867 119.551 115.700 -0.027 0.000 3.223 8 S HA -0.207 4.243 4.470 -0.034 0.000 0.856 8 S C -1.353 173.225 174.600 -0.036 0.000 1.079 8 S CA 0.431 58.609 58.200 -0.037 0.000 1.166 8 S CB 0.635 63.803 63.200 -0.053 0.000 0.818 8 S HN 0.284 8.581 8.310 -0.022 0.000 0.256 9 E N 2.054 122.234 120.200 -0.035 0.000 2.550 9 E HA 0.028 4.361 4.350 -0.029 0.000 0.206 9 E C 0.049 176.631 176.600 -0.031 0.000 0.845 9 E CA -0.115 56.268 56.400 -0.028 0.000 1.461 9 E CB 0.629 30.319 29.700 -0.016 0.000 1.452 9 E HN 0.320 8.659 8.360 -0.035 0.000 0.780 10 N N -0.739 117.941 118.700 -0.033 0.000 2.171 10 N HA -0.021 4.713 4.740 -0.009 0.000 0.184 10 N C -1.621 173.851 175.510 -0.063 0.000 1.021 10 N CA 1.284 54.317 53.050 -0.029 0.000 0.854 10 N CB -1.588 36.888 38.487 -0.019 0.000 0.994 10 N HN -0.168 8.193 8.380 -0.033 0.000 0.426 11 P HA -0.025 4.320 4.420 -0.284 -0.096 0.263 11 P C -2.453 174.763 177.300 -0.139 0.000 1.175 11 P CA -0.808 62.172 63.100 -0.201 0.000 0.761 11 P CB -0.441 31.117 31.700 -0.236 0.000 0.794 12 P HA 0.012 4.180 4.420 -0.418 0.000 0.281 12 P C -1.493 175.732 177.300 -0.125 0.000 1.252 12 P CA -0.787 62.176 63.100 -0.229 0.000 0.778 12 P CB 0.823 32.437 31.700 -0.145 0.000 0.895 13 N N 1.077 119.666 118.700 -0.184 0.000 2.489 13 N HA -0.115 4.661 4.740 0.061 0.000 0.284 13 N C 0.221 175.869 175.510 0.229 0.000 1.158 13 N CA -1.531 51.544 53.050 0.043 0.000 0.965 13 N CB 1.910 40.409 38.487 0.021 0.000 1.195 13 N HN 0.012 8.078 8.380 -0.523 0.000 0.506 14 H N -2.902 116.271 119.070 0.172 0.000 2.469 14 H HA 0.166 4.822 4.556 0.166 0.000 0.286 14 H C -2.170 173.264 175.328 0.176 0.000 1.106 14 H CA -1.011 55.139 56.048 0.169 0.000 1.055 14 H CB -0.958 28.880 29.762 0.126 0.000 1.618 14 H HN 0.283 8.502 8.280 -0.102 0.000 0.559 15 I N 1.535 122.021 120.570 -0.140 0.000 2.497 15 I HA 0.610 5.002 4.170 -0.011 -0.228 0.284 15 I C -2.732 173.293 176.117 -0.153 0.000 1.060 15 I CA -0.895 60.336 61.300 -0.115 0.000 1.071 15 I CB 2.639 40.557 38.000 -0.136 0.000 1.216 15 I HN -0.483 7.779 8.210 -0.060 -0.088 0.442 16 L N 6.542 127.622 121.223 -0.238 0.000 2.316 16 L HA 0.351 4.570 4.340 -0.409 -0.125 0.280 16 L C -2.041 174.581 176.870 -0.414 0.000 1.006 16 L CA -0.819 53.781 54.840 -0.400 0.000 0.836 16 L CB 2.081 43.846 42.059 -0.491 0.000 1.221 16 L HN 0.872 8.900 8.230 -0.161 0.106 0.418 17 F N 6.222 125.774 119.950 -0.663 0.000 2.493 17 F HA 1.154 5.502 4.527 -0.725 -0.257 0.329 17 F C -1.994 173.580 175.800 -0.377 0.000 1.126 17 F CA -2.538 54.970 58.000 -0.820 0.000 0.937 17 F CB 3.555 41.587 39.000 -1.615 0.000 1.146 17 F HN 0.468 8.440 8.300 -0.374 0.104 0.442 18 L N 5.922 126.291 121.223 -1.423 0.000 3.199 18 L HA 0.476 3.713 4.340 -1.837 0.000 0.300 18 L C -2.530 173.918 176.870 -0.703 0.000 0.915 18 L CA 0.218 54.358 54.840 -1.167 0.000 1.051 18 L CB 4.551 46.243 42.059 -0.611 0.000 1.631 18 L HN 0.886 8.504 8.230 -1.020 0.000 0.369 19 T N -3.814 110.472 114.554 -0.445 0.000 2.716 19 T HA 0.671 5.021 4.350 -0.164 -0.098 0.286 19 T C -0.558 174.050 174.700 -0.154 0.000 1.052 19 T CA -1.739 60.226 62.100 -0.225 0.000 1.024 19 T CB 2.603 71.375 68.868 -0.160 0.000 1.349 19 T HN 0.515 8.519 8.240 -0.393 0.000 0.525 20 N N -2.512 116.124 118.700 -0.106 0.000 3.474 20 N HA -0.200 4.503 4.740 -0.063 0.000 0.242 20 N C -2.193 173.256 175.510 -0.101 0.000 1.123 20 N CA 1.215 54.217 53.050 -0.080 0.000 0.853 20 N CB -0.929 37.519 38.487 -0.065 0.000 1.160 20 N HN 0.188 8.515 8.380 -0.088 0.000 0.545 21 L N -7.208 113.941 121.223 -0.123 0.000 2.470 21 L HA 0.686 4.845 4.340 -0.301 0.000 0.256 21 L C -2.688 174.083 176.870 -0.165 0.000 1.357 21 L CA -2.032 52.676 54.840 -0.220 0.000 0.902 21 L CB 0.653 42.568 42.059 -0.240 0.000 1.121 21 L HN -0.924 7.250 8.230 -0.095 0.000 0.507 22 P HA 0.420 5.095 4.420 -0.010 -0.261 0.349 22 P C -0.585 176.672 177.300 -0.072 0.000 1.211 22 P CA -1.980 61.089 63.100 -0.052 0.000 0.787 22 P CB 2.200 33.889 31.700 -0.019 0.000 1.483 23 E N -2.004 118.181 120.200 -0.024 0.000 2.312 23 E HA -0.303 4.046 4.350 -0.002 0.000 0.283 23 E C -1.272 175.310 176.600 -0.030 0.000 1.066 23 E CA 0.280 56.668 56.400 -0.020 0.000 0.817 23 E CB -1.085 28.604 29.700 -0.019 0.000 1.304 23 E HN 0.337 8.701 8.360 0.007 0.000 0.407 24 E N -6.020 114.160 120.200 -0.034 0.000 3.413 24 E HA -0.374 3.901 4.350 -0.126 0.000 0.300 24 E C -0.468 176.064 176.600 -0.115 0.000 0.891 24 E CA 1.153 57.500 56.400 -0.087 0.000 1.050 24 E CB -0.958 28.705 29.700 -0.061 0.000 1.534 24 E HN 0.226 8.583 8.360 -0.005 0.000 0.436 25 T N -1.019 113.483 114.554 -0.087 0.000 2.856 25 T HA -0.162 4.133 4.350 -0.092 0.000 0.306 25 T C -0.688 173.953 174.700 -0.097 0.000 1.062 25 T CA 0.835 62.878 62.100 -0.096 0.000 1.083 25 T CB 0.982 69.775 68.868 -0.125 0.000 0.984 25 T HN -0.104 8.122 8.240 -0.058 -0.020 0.542 26 N N -0.239 118.415 118.700 -0.076 0.000 3.039 26 N HA 0.097 4.832 4.740 -0.008 0.000 0.257 26 N C 0.210 175.724 175.510 0.006 0.000 1.497 26 N CA -0.888 52.132 53.050 -0.050 0.000 0.861 26 N CB 1.527 39.944 38.487 -0.117 0.000 1.479 26 N HN -0.222 8.112 8.380 -0.076 0.000 0.547 27 E N -0.423 119.807 120.200 0.050 0.000 2.072 27 E HA -0.332 4.102 4.350 0.108 -0.019 0.191 27 E C 1.819 178.458 176.600 0.064 0.000 0.985 27 E CA 2.947 59.397 56.400 0.083 0.000 0.801 27 E CB -0.293 29.468 29.700 0.102 0.000 0.750 27 E HN 0.272 8.665 8.360 0.055 0.000 0.452 28 L N -2.360 118.881 121.223 0.031 0.000 2.291 28 L HA -0.032 4.332 4.340 0.040 0.000 0.214 28 L C 1.828 178.688 176.870 -0.015 0.000 1.120 28 L CA 2.706 57.555 54.840 0.016 0.000 0.799 28 L CB -0.301 41.758 42.059 0.000 0.000 0.925 28 L HN 0.059 8.508 8.230 0.016 -0.210 0.446 29 M N 1.043 120.624 119.600 -0.031 0.000 2.081 29 M HA -0.247 4.204 4.480 -0.048 0.000 0.261 29 M C 2.016 178.249 176.300 -0.111 0.000 1.075 29 M CA 2.258 57.523 55.300 -0.058 0.000 1.133 29 M CB -0.902 31.662 32.600 -0.060 0.000 1.330 29 M HN -0.086 8.366 8.290 -0.024 -0.176 0.414 30 L N -2.313 118.821 121.223 -0.149 0.000 2.201 30 L HA -0.324 3.641 4.340 -0.625 0.000 0.212 30 L C 2.177 178.894 176.870 -0.255 0.000 1.105 30 L CA 3.035 57.634 54.840 -0.402 0.000 0.775 30 L CB -0.720 41.179 42.059 -0.266 0.000 0.913 30 L HN 0.451 8.628 8.230 -0.089 0.000 0.440 31 S N 0.103 115.829 115.700 0.043 0.000 2.406 31 S HA -0.265 4.552 4.470 0.578 0.000 0.228 31 S C 1.984 176.614 174.600 0.050 0.000 1.020 31 S CA 3.403 61.754 58.200 0.252 0.000 0.965 31 S CB -0.176 63.154 63.200 0.217 0.000 0.798 31 S HN 0.046 8.221 8.310 0.019 0.146 0.488 32 M N 2.552 122.128 119.600 -0.040 0.000 2.288 32 M HA -0.265 4.128 4.480 -0.144 0.000 0.266 32 M C 1.578 177.858 176.300 -0.034 0.000 1.072 32 M CA 3.682 58.933 55.300 -0.082 0.000 1.132 32 M CB 0.321 32.877 32.600 -0.072 0.000 1.386 32 M HN -0.120 7.944 8.290 -0.043 0.201 0.432 33 L N -0.709 120.490 121.223 -0.039 0.000 2.109 33 L HA -0.297 4.069 4.340 0.043 0.000 0.207 33 L C 1.884 178.960 176.870 0.344 0.000 1.086 33 L CA 2.882 57.738 54.840 0.025 0.000 0.760 33 L CB 0.003 41.972 42.059 -0.150 0.000 0.910 33 L HN 0.018 8.102 8.230 -0.107 0.082 0.437 34 F N -4.589 115.589 119.950 0.380 0.000 2.416 34 F HA -0.112 4.986 4.527 0.952 0.000 0.296 34 F C 2.370 178.515 175.800 0.574 0.000 1.099 34 F CA -0.191 58.158 58.000 0.582 0.000 1.427 34 F CB -0.441 38.747 39.000 0.313 0.000 1.079 34 F HN 0.009 8.210 8.300 0.044 0.125 0.536 35 N N 0.324 119.237 118.700 0.355 0.000 2.142 35 N HA -0.289 4.325 4.740 -0.210 0.000 0.186 35 N C 1.505 177.012 175.510 -0.004 0.000 1.023 35 N CA 2.268 55.263 53.050 -0.091 0.000 0.852 35 N CB 0.212 38.474 38.487 -0.375 0.000 0.998 35 N HN -0.189 8.169 8.380 0.235 0.163 0.424 36 Q N -1.872 117.868 119.800 -0.100 0.000 2.250 36 Q HA -0.337 3.824 4.340 -0.299 0.000 0.215 36 Q C 0.611 176.293 176.000 -0.529 0.000 1.002 36 Q CA 2.366 57.917 55.803 -0.421 0.000 0.910 36 Q CB 0.207 28.471 28.738 -0.790 0.000 0.939 36 Q HN -0.316 7.940 8.270 -0.023 0.000 0.416 37 F N -2.589 117.525 119.950 0.274 0.000 2.404 37 F HA 0.272 4.931 4.527 0.219 0.000 0.345 37 F C -0.820 175.160 175.800 0.300 0.000 1.110 37 F CA -3.485 54.704 58.000 0.314 0.000 1.130 37 F CB -0.629 38.686 39.000 0.525 0.000 1.129 37 F HN -0.701 7.543 8.300 0.132 0.135 0.500 38 P HA -0.088 4.464 4.420 0.221 0.000 0.225 38 P C -0.321 177.170 177.300 0.318 0.000 1.148 38 P CA 1.150 64.409 63.100 0.266 0.000 0.779 38 P CB 0.298 32.111 31.700 0.188 0.000 0.780 39 G N -3.126 105.928 108.800 0.423 0.000 2.744 39 G HA2 -0.122 3.978 3.960 0.258 0.000 0.211 39 G HA3 -0.122 4.265 3.960 0.509 -0.122 0.211 39 G C -0.170 174.920 174.900 0.317 0.000 1.143 39 G CA -0.831 44.504 45.100 0.392 0.000 0.788 39 G HN -0.172 8.374 8.290 0.524 0.058 0.534 40 F N 2.009 122.083 119.950 0.207 0.000 2.327 40 F HA -0.354 4.085 4.527 -0.146 0.000 0.340 40 F C -1.197 174.589 175.800 -0.022 0.000 1.125 40 F CA 1.441 59.459 58.000 0.029 0.000 0.910 40 F CB -0.742 38.326 39.000 0.114 0.000 0.934 40 F HN -0.447 8.003 8.300 0.581 0.198 0.548 41 K N 6.076 126.123 120.400 -0.588 0.000 2.353 41 K HA 0.108 4.191 4.320 -0.394 0.000 0.206 41 K C -0.709 175.554 176.600 -0.560 0.000 1.191 41 K CA 0.112 56.111 56.287 -0.480 0.000 0.897 41 K CB 2.783 35.166 32.500 -0.195 0.000 1.283 41 K HN -0.069 7.816 8.250 -0.609 0.000 0.477 42 E N -0.472 119.439 120.200 -0.482 0.000 2.248 42 E HA 0.176 4.340 4.350 -0.310 0.000 0.267 42 E C -2.027 174.399 176.600 -0.290 0.000 0.877 42 E CA -0.997 55.215 56.400 -0.313 0.000 0.759 42 E CB 2.842 32.456 29.700 -0.144 0.000 1.182 42 E HN 0.258 8.211 8.360 -0.489 0.113 0.418 43 V N 0.091 119.926 119.914 -0.131 0.000 2.577 43 V HA 0.472 4.797 4.120 0.116 -0.136 0.294 43 V C -1.726 174.444 176.094 0.126 0.000 1.052 43 V CA -1.362 60.989 62.300 0.084 0.000 0.891 43 V CB 1.787 33.743 31.823 0.221 0.000 1.017 43 V HN 0.299 8.413 8.190 -0.128 0.000 0.436 44 R N 7.204 127.821 120.500 0.194 0.000 2.407 44 R HA 0.342 4.751 4.340 0.114 0.000 0.298 44 R C -2.377 174.059 176.300 0.226 0.000 1.166 44 R CA -1.175 55.027 56.100 0.170 0.000 1.006 44 R CB 1.877 32.260 30.300 0.139 0.000 1.145 44 R HN 0.427 8.763 8.270 0.263 0.091 0.538 45 L N 5.793 127.127 121.223 0.184 0.000 2.595 45 L HA 0.390 5.029 4.340 0.179 -0.192 0.259 45 L C -2.497 174.474 176.870 0.169 0.000 1.033 45 L CA 0.585 55.531 54.840 0.177 0.000 0.901 45 L CB 0.503 42.667 42.059 0.175 0.000 1.151 45 L HN 0.567 8.891 8.230 0.157 0.000 0.453 46 V N 0.898 120.902 119.914 0.150 0.000 3.236 46 V HA 0.337 4.646 4.120 0.316 0.000 0.254 46 V C -2.698 173.433 176.094 0.063 0.000 1.761 46 V CA -0.354 62.056 62.300 0.183 0.000 1.017 46 V CB 1.183 33.075 31.823 0.116 0.000 0.911 46 V HN 0.279 8.537 8.190 0.112 0.000 0.374 47 P HA 0.078 4.446 4.420 -0.086 0.000 0.291 47 P C 0.417 177.416 177.300 -0.501 0.000 1.287 47 P CA -0.009 62.988 63.100 -0.171 0.000 0.767 47 P CB 0.135 31.771 31.700 -0.107 0.000 1.290 48 G N -2.659 105.936 108.800 -0.341 0.000 2.462 48 G HA2 -0.262 3.472 3.960 -0.376 0.000 0.220 48 G HA3 -0.262 3.585 3.960 -0.187 0.000 0.220 48 G C 0.948 175.508 174.900 -0.568 0.000 1.121 48 G CA 1.065 45.931 45.100 -0.390 0.000 0.758 48 G HN 0.116 8.294 8.290 -0.188 0.000 0.559 49 R N -1.441 118.826 120.500 -0.389 0.000 2.171 49 R HA -0.351 3.978 4.340 -0.115 -0.058 0.226 49 R C 0.272 176.445 176.300 -0.212 0.000 1.113 49 R CA 2.725 58.696 56.100 -0.215 0.000 0.887 49 R CB 0.099 30.341 30.300 -0.098 0.000 0.830 49 R HN -0.369 7.699 8.270 -0.289 0.029 0.432 50 H N -8.632 110.451 119.070 0.022 0.000 3.080 50 H HA -0.140 4.426 4.556 0.016 0.000 0.254 50 H C -1.413 173.909 175.328 -0.011 0.000 1.179 50 H CA 0.580 56.632 56.048 0.006 0.000 1.144 50 H CB -0.227 29.531 29.762 -0.007 0.000 1.261 50 H HN 0.153 8.321 8.280 -0.187 0.000 0.333 51 D N -5.353 115.086 120.400 0.066 0.000 2.539 51 D HA 0.172 4.965 4.640 0.002 -0.151 0.232 51 D C -0.919 175.393 176.300 0.021 0.000 1.256 51 D CA -0.338 53.674 54.000 0.021 0.000 0.810 51 D CB 1.317 42.118 40.800 0.002 0.000 1.090 51 D HN 0.096 8.429 8.370 0.032 0.056 0.519 52 I N -4.152 116.466 120.570 0.079 0.000 2.382 52 I HA 0.589 4.892 4.170 0.047 -0.105 0.285 52 I C -2.941 173.318 176.117 0.236 0.000 1.007 52 I CA -2.611 58.782 61.300 0.156 0.000 1.142 52 I CB 0.044 38.214 38.000 0.284 0.000 1.289 52 I HN -0.671 7.592 8.210 0.088 0.000 0.453 53 A N 7.726 130.658 122.820 0.186 0.000 2.273 53 A HA 0.681 5.406 4.320 0.306 -0.221 0.315 53 A C -2.289 175.498 177.584 0.338 0.000 1.256 53 A CA -2.313 49.879 52.037 0.258 0.000 0.851 53 A CB 2.778 21.909 19.000 0.217 0.000 1.172 53 A HN 1.046 9.101 8.150 0.015 0.104 0.508 54 F N 6.364 126.495 119.950 0.303 0.000 2.382 54 F HA 0.355 5.198 4.527 0.328 -0.119 0.361 54 F C -2.050 173.750 175.800 0.000 0.000 1.109 54 F CA -1.120 57.012 58.000 0.219 0.000 1.031 54 F CB 3.220 42.270 39.000 0.083 0.000 1.234 54 F HN 0.537 9.003 8.300 0.460 0.111 0.445 55 V N 7.028 126.936 119.914 -0.010 0.000 2.376 55 V HA 0.493 4.610 4.120 -0.394 -0.233 0.287 55 V C -2.300 173.665 176.094 -0.215 0.000 1.015 55 V CA -2.302 59.781 62.300 -0.362 0.000 0.834 55 V CB 2.909 34.182 31.823 -0.917 0.000 1.001 55 V HN 0.754 8.736 8.190 -0.162 0.111 0.428 56 E N 10.266 130.342 120.200 -0.207 0.000 2.073 56 E HA 0.369 4.921 4.350 0.105 -0.139 0.269 56 E C -1.684 174.815 176.600 -0.169 0.000 0.917 56 E CA -1.763 54.617 56.400 -0.032 0.000 0.757 56 E CB 1.461 31.177 29.700 0.028 0.000 1.111 56 E HN 0.295 8.363 8.360 -0.276 0.127 0.410 57 F N 8.420 128.395 119.950 0.041 0.000 2.325 57 F HA 0.332 5.057 4.527 0.002 -0.197 0.369 57 F C 0.262 176.096 175.800 0.057 0.000 1.095 57 F CA -0.500 57.514 58.000 0.023 0.000 1.082 57 F CB 0.385 39.370 39.000 -0.025 0.000 1.289 57 F HN 0.538 9.071 8.300 0.389 0.000 0.462 58 D N 4.200 124.695 120.400 0.159 0.000 5.834 58 D HA -0.418 4.198 4.640 -0.040 0.000 0.205 58 D C -0.697 175.578 176.300 -0.041 0.000 1.697 58 D CA 3.094 57.116 54.000 0.035 0.000 0.814 58 D CB 0.641 41.489 40.800 0.079 0.000 0.832 58 D HN 0.667 9.031 8.370 0.097 0.064 0.753 59 N N -2.358 116.388 118.700 0.077 0.000 2.329 59 N HA 0.076 4.794 4.740 -0.036 0.000 0.282 59 N C 0.418 175.992 175.510 0.108 0.000 1.198 59 N CA -0.827 52.249 53.050 0.042 0.000 0.790 59 N CB 1.903 40.402 38.487 0.020 0.000 1.579 59 N HN -0.238 8.484 8.380 0.180 -0.234 0.475 60 E N 0.894 121.165 120.200 0.119 0.000 2.331 60 E HA -0.308 4.108 4.350 0.109 0.000 0.199 60 E C 0.582 177.174 176.600 -0.013 0.000 1.008 60 E CA 2.746 59.199 56.400 0.088 0.000 0.843 60 E CB -1.040 28.724 29.700 0.106 0.000 0.761 60 E HN 0.564 8.994 8.360 0.116 0.000 0.507 61 V N 1.884 121.791 119.914 -0.011 0.000 2.358 61 V HA -0.409 3.692 4.120 -0.031 0.000 0.246 61 V C 2.274 178.309 176.094 -0.098 0.000 1.047 61 V CA 3.435 65.718 62.300 -0.029 0.000 1.035 61 V CB -0.478 31.352 31.823 0.011 0.000 0.658 61 V HN -0.552 7.726 8.190 0.017 -0.078 0.452 62 Q N -0.715 119.031 119.800 -0.089 0.000 2.212 62 Q HA -0.205 4.027 4.340 -0.179 0.000 0.199 62 Q C 2.330 177.829 176.000 -0.836 0.000 0.950 62 Q CA 3.160 58.841 55.803 -0.204 0.000 0.863 62 Q CB -0.394 28.430 28.738 0.144 0.000 0.944 62 Q HN 0.198 8.791 8.270 -0.015 -0.332 0.465 63 A N -0.237 122.151 122.820 -0.721 0.000 1.897 63 A HA -0.108 2.186 4.320 -3.375 0.000 0.215 63 A C 1.976 179.042 177.584 -0.863 0.000 1.181 63 A CA 2.949 54.215 52.037 -1.285 0.000 0.620 63 A CB -0.804 18.037 19.000 -0.265 0.000 0.821 63 A HN 0.333 8.122 8.150 -0.286 0.190 0.443 64 G N -2.684 105.871 108.800 -0.409 0.000 2.408 64 G HA2 -0.316 3.593 3.960 -0.085 0.000 0.217 64 G HA3 -0.316 3.659 3.960 -0.083 -0.064 0.217 64 G C 0.721 175.440 174.900 -0.302 0.000 1.150 64 G CA 1.516 46.499 45.100 -0.195 0.000 0.776 64 G HN 0.261 8.234 8.290 -0.292 0.142 0.542 65 A N 2.535 125.090 122.820 -0.441 0.000 1.855 65 A HA -0.353 3.885 4.320 -0.138 0.000 0.215 65 A C 1.500 178.711 177.584 -0.622 0.000 1.191 65 A CA 2.861 54.675 52.037 -0.371 0.000 0.613 65 A CB -0.584 18.290 19.000 -0.210 0.000 0.829 65 A HN -0.105 7.532 8.150 -0.486 0.221 0.442 66 A N -1.109 120.815 122.820 -1.494 0.000 1.865 66 A HA -0.443 3.661 4.320 -0.360 0.000 0.217 66 A C 1.584 179.025 177.584 -0.237 0.000 1.191 66 A CA 2.936 54.400 52.037 -0.954 0.000 0.623 66 A CB -0.884 17.550 19.000 -0.945 0.000 0.826 66 A HN -0.027 6.967 8.150 -1.927 0.000 0.444 67 R N -2.397 117.897 120.500 -0.343 0.000 2.091 67 R HA -0.296 4.001 4.340 -0.071 0.000 0.238 67 R C 1.107 177.368 176.300 -0.065 0.000 1.136 67 R CA 2.523 58.525 56.100 -0.163 0.000 0.959 67 R CB -0.375 29.767 30.300 -0.264 0.000 0.856 67 R HN 0.004 7.793 8.270 -0.624 0.107 0.437 68 D N -3.496 116.856 120.400 -0.079 0.000 2.224 68 D HA -0.135 4.506 4.640 0.003 0.000 0.205 68 D C 2.512 178.826 176.300 0.023 0.000 0.965 68 D CA 2.571 56.563 54.000 -0.014 0.000 0.852 68 D CB 0.003 40.794 40.800 -0.015 0.000 0.947 68 D HN -0.128 8.029 8.370 -0.160 0.117 0.494 69 A N 0.403 123.255 122.820 0.053 0.000 1.855 69 A HA -0.052 4.328 4.320 0.101 0.000 0.215 69 A C 1.223 178.861 177.584 0.090 0.000 1.191 69 A CA 2.627 54.738 52.037 0.123 0.000 0.613 69 A CB 0.169 19.338 19.000 0.282 0.000 0.829 69 A HN -0.168 7.847 8.150 0.005 0.139 0.442 70 L N -7.563 113.731 121.223 0.119 0.000 3.034 70 L HA 0.387 4.743 4.340 0.027 0.000 0.245 70 L C 0.243 177.178 176.870 0.108 0.000 1.295 70 L CA -1.723 53.187 54.840 0.116 0.000 1.068 70 L CB -1.040 41.177 42.059 0.264 0.000 1.426 70 L HN -0.434 7.878 8.230 0.137 0.000 0.531 71 Q N 3.302 123.136 119.800 0.057 0.000 2.271 71 Q HA -0.165 4.202 4.340 0.042 -0.002 0.206 71 Q C -0.154 175.873 176.000 0.044 0.000 0.860 71 Q CA 0.907 56.735 55.803 0.042 0.000 0.991 71 Q CB -1.404 27.350 28.738 0.026 0.000 1.232 71 Q HN -0.296 7.836 8.270 0.044 0.164 0.410 72 G N -1.928 106.912 108.800 0.067 0.000 4.300 72 G HA2 -0.120 3.879 3.960 0.065 0.000 0.230 72 G HA3 -0.120 3.858 3.960 0.029 0.000 0.230 72 G C -2.012 172.941 174.900 0.089 0.000 3.208 72 G CA 0.210 45.345 45.100 0.059 0.000 0.792 72 G HN -0.166 8.087 8.290 0.103 0.098 0.307 73 F N 3.826 123.779 119.950 0.005 0.000 2.552 73 F HA -0.053 4.479 4.527 0.008 0.000 0.342 73 F C -0.391 175.410 175.800 0.001 0.000 1.257 73 F CA -2.466 55.537 58.000 0.006 0.000 1.058 73 F CB 0.101 39.106 39.000 0.008 0.000 1.288 73 F HN -0.375 8.080 8.300 0.259 0.000 0.627 74 K N 5.513 126.043 120.400 0.217 0.000 3.559 74 K HA -0.319 4.068 4.320 0.111 0.000 0.249 74 K C 0.918 177.645 176.600 0.211 0.000 0.518 74 K CA 0.866 57.247 56.287 0.157 0.000 0.885 74 K CB -2.441 30.097 32.500 0.064 0.000 0.865 74 K HN 0.630 8.895 8.250 0.054 0.018 0.375 75 I N 1.566 122.274 120.570 0.228 0.000 2.614 75 I HA -0.207 4.046 4.170 0.138 0.000 0.258 75 I C 1.268 177.429 176.117 0.073 0.000 1.189 75 I CA 0.105 61.475 61.300 0.118 0.000 1.462 75 I CB -1.680 36.330 38.000 0.018 0.000 1.092 75 I HN 0.964 9.261 8.210 0.219 0.044 0.442 76 T N 1.771 116.367 114.554 0.071 0.000 2.836 76 T HA -0.369 3.967 4.350 0.032 0.033 0.268 76 T C 0.699 175.423 174.700 0.040 0.000 1.080 76 T CA 2.990 65.117 62.100 0.045 0.000 1.128 76 T CB -0.631 68.266 68.868 0.048 0.000 0.839 76 T HN -0.173 8.135 8.240 0.096 -0.011 0.507 77 Q N -0.596 119.236 119.800 0.054 0.000 2.389 77 Q HA -0.304 4.056 4.340 0.034 0.000 0.213 77 Q C 0.786 176.805 176.000 0.031 0.000 0.989 77 Q CA 2.293 58.121 55.803 0.041 0.000 0.891 77 Q CB 0.354 29.122 28.738 0.050 0.000 0.923 77 Q HN -0.205 7.855 8.270 0.076 0.256 0.455 78 N N -4.705 114.014 118.700 0.032 0.000 2.441 78 N HA 0.056 4.806 4.740 0.018 0.000 0.257 78 N C -1.387 174.134 175.510 0.018 0.000 1.058 78 N CA 0.638 53.700 53.050 0.021 0.000 0.853 78 N CB 3.008 41.506 38.487 0.019 0.000 1.694 78 N HN 0.266 8.490 8.380 0.041 0.181 0.542 79 N N -0.739 117.974 118.700 0.022 0.000 2.455 79 N HA 0.050 4.798 4.740 0.014 0.000 0.285 79 N C -2.274 173.254 175.510 0.030 0.000 1.080 79 N CA -0.088 52.972 53.050 0.016 0.000 0.932 79 N CB 4.108 42.596 38.487 0.000 0.000 1.610 79 N HN -0.105 8.138 8.380 0.029 0.155 0.493 80 A N 3.758 126.597 122.820 0.031 0.000 2.492 80 A HA -0.038 4.484 4.320 0.083 -0.152 0.254 80 A C -0.270 177.334 177.584 0.033 0.000 1.091 80 A CA 0.593 52.660 52.037 0.050 0.000 0.768 80 A CB -0.003 19.019 19.000 0.037 0.000 1.028 80 A HN 0.479 8.642 8.150 0.022 0.000 0.498 81 M N 4.849 124.484 119.600 0.058 0.000 2.243 81 M HA -0.255 4.287 4.480 -0.030 -0.080 0.309 81 M C -0.993 175.292 176.300 -0.024 0.000 1.050 81 M CA 1.888 57.188 55.300 0.001 0.000 1.139 81 M CB 1.033 33.638 32.600 0.008 0.000 1.457 81 M HN 0.111 8.365 8.290 0.121 0.109 0.440 82 K N 1.776 122.130 120.400 -0.077 0.000 2.502 82 K HA 0.252 4.522 4.320 -0.083 0.000 0.254 82 K C -2.307 174.179 176.600 -0.190 0.000 0.947 82 K CA -0.920 55.298 56.287 -0.113 0.000 0.834 82 K CB 2.030 34.460 32.500 -0.117 0.000 1.112 82 K HN 0.169 8.257 8.250 -0.097 0.104 0.427 83 I N 3.817 124.275 120.570 -0.187 0.000 2.468 83 I HA 0.115 4.090 4.170 -0.326 0.000 0.285 83 I C -1.599 174.338 176.117 -0.300 0.000 1.039 83 I CA -0.753 60.387 61.300 -0.266 0.000 1.074 83 I CB 2.878 40.756 38.000 -0.203 0.000 1.228 83 I HN 0.418 8.544 8.210 -0.141 0.000 0.436 84 S N 7.927 123.432 115.700 -0.324 0.000 2.669 84 S HA 0.292 4.707 4.470 -0.092 0.000 0.315 84 S C -0.404 174.099 174.600 -0.162 0.000 1.106 84 S CA -1.797 56.293 58.200 -0.183 0.000 1.107 84 S CB 1.094 64.225 63.200 -0.115 0.000 0.990 84 S HN 0.276 8.207 8.310 -0.395 0.142 0.471 85 F N 4.830 124.712 119.950 -0.112 0.000 2.654 85 F HA -0.321 4.194 4.527 -0.129 -0.065 0.338 85 F C 1.573 177.312 175.800 -0.102 0.000 1.126 85 F CA 2.162 60.095 58.000 -0.112 0.000 1.352 85 F CB 0.215 39.162 39.000 -0.088 0.000 1.013 85 F HN 0.802 9.036 8.300 -0.109 0.000 0.632 86 A N 1.680 124.549 122.820 0.082 0.000 2.810 86 A HA -0.018 4.334 4.320 0.053 0.000 0.247 86 A C -0.992 176.626 177.584 0.057 0.000 1.576 86 A CA -0.722 51.343 52.037 0.047 0.000 1.294 86 A CB -1.422 17.587 19.000 0.015 0.000 0.976 86 A HN 0.718 8.828 8.150 0.056 0.074 0.631 87 K N -0.362 120.086 120.400 0.080 0.000 2.491 87 K HA -0.217 4.107 4.320 0.007 0.000 0.279 87 K C -1.860 174.756 176.600 0.026 0.000 1.026 87 K CA 0.723 57.030 56.287 0.033 0.000 1.070 87 K CB 0.199 32.713 32.500 0.023 0.000 0.887 87 K HN -0.067 8.175 8.250 0.128 0.085 0.481 88 K N 0.000 120.408 120.400 0.013 0.000 2.780 88 K HA 0.000 4.332 4.320 0.020 0.000 0.191 88 K CA 0.000 56.296 56.287 0.015 0.000 0.838 88 K CB 0.000 32.512 32.500 0.021 0.000 1.064 88 K HN 0.000 8.251 8.250 0.002 0.000 0.543