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 1dip_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDLVKNHLMY AVREEVEILK EQIRELVEKN SQLERENTLL KTLASPEQLE DATA SEQUENCE KFQSRLSPEE PAPETPEAPE APGGSAV 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 4.475 4.480 -0.008 0.000 0.000 1 M C 0.000 176.282 176.300 -0.030 0.000 0.000 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.000 1 M CB 0.000 32.592 32.600 -0.013 0.000 0.000 2 D N -0.819 119.564 120.400 -0.029 0.000 2.911 2 D HA -0.231 4.387 4.640 -0.036 0.000 0.227 2 D C -1.170 175.081 176.300 -0.083 0.000 1.164 2 D CA 1.659 55.633 54.000 -0.044 0.000 0.782 2 D CB -0.601 40.176 40.800 -0.038 0.000 1.094 2 D HN 0.507 8.867 8.370 -0.017 0.000 0.425 3 L N -3.800 117.362 121.223 -0.102 0.000 2.766 3 L HA 0.200 4.401 4.340 -0.232 0.000 0.241 3 L C 0.855 177.520 176.870 -0.342 0.000 1.080 3 L CA 0.884 55.596 54.840 -0.213 0.000 0.909 3 L CB 0.859 42.815 42.059 -0.172 0.000 1.277 3 L HN -0.506 7.656 8.230 -0.065 0.029 0.510 4 V N -2.599 117.248 119.914 -0.112 0.000 2.515 4 V HA -0.100 4.274 4.120 0.424 0.000 0.250 4 V C 0.906 177.042 176.094 0.071 0.000 1.058 4 V CA 2.147 64.513 62.300 0.111 0.000 1.064 4 V CB -0.769 31.158 31.823 0.172 0.000 0.675 4 V HN -0.199 7.962 8.190 -0.048 0.000 0.461 5 K N -2.074 118.315 120.400 -0.020 0.000 2.551 5 K HA -0.085 4.269 4.320 0.056 0.000 0.204 5 K C -0.320 176.239 176.600 -0.068 0.000 1.033 5 K CA 0.409 56.694 56.287 -0.002 0.000 1.187 5 K CB -0.866 31.631 32.500 -0.004 0.000 0.900 5 K HN 0.112 8.313 8.250 -0.046 0.021 0.499 6 N N -0.962 117.623 118.700 -0.191 0.000 2.684 6 N HA 0.082 4.737 4.740 -0.142 0.000 0.220 6 N C 1.170 176.538 175.510 -0.236 0.000 1.037 6 N CA 2.209 55.117 53.050 -0.237 0.000 0.975 6 N CB 1.589 39.871 38.487 -0.343 0.000 1.426 6 N HN -0.495 7.516 8.380 -0.291 0.195 0.450 7 H N -0.547 118.252 119.070 -0.452 0.000 2.548 7 H HA 0.089 4.353 4.556 -0.488 0.000 0.268 7 H C 1.510 176.379 175.328 -0.766 0.000 0.975 7 H CA 0.593 56.136 56.048 -0.842 0.000 1.195 7 H CB 0.182 28.991 29.762 -1.588 0.000 1.397 7 H HN -0.688 6.991 8.280 -1.002 0.000 0.572 8 L N -3.180 118.078 121.223 0.059 0.000 2.328 8 L HA -0.429 4.323 4.340 0.618 -0.041 0.219 8 L C 1.111 178.188 176.870 0.346 0.000 1.088 8 L CA 2.580 57.621 54.840 0.335 0.000 0.795 8 L CB -2.107 40.066 42.059 0.189 0.000 0.888 8 L HN -0.530 7.749 8.230 0.167 0.051 0.443 9 M N -2.275 117.457 119.600 0.219 0.000 2.077 9 M HA -0.330 4.238 4.480 0.147 0.000 0.261 9 M C 1.825 178.306 176.300 0.302 0.000 1.070 9 M CA 1.832 57.247 55.300 0.191 0.000 1.125 9 M CB -0.183 32.482 32.600 0.109 0.000 1.339 9 M HN -0.382 7.922 8.290 0.109 0.051 0.409 10 Y N -7.390 112.922 120.300 0.019 0.000 2.491 10 Y HA -0.326 4.220 4.550 -0.006 0.000 0.280 10 Y C -0.852 175.018 175.900 -0.051 0.000 1.177 10 Y CA 0.215 58.306 58.100 -0.015 0.000 1.366 10 Y CB -1.127 37.321 38.460 -0.020 0.000 0.966 10 Y HN 0.022 8.458 8.280 0.372 0.067 0.573 11 A N -3.746 119.076 122.820 0.002 0.000 1.586 11 A HA -0.046 4.120 4.320 -0.258 0.000 0.194 11 A C -1.004 176.547 177.584 -0.056 0.000 1.991 11 A CA 0.357 52.194 52.037 -0.332 0.000 1.590 11 A CB 1.765 20.169 19.000 -0.994 0.000 1.564 11 A HN -0.402 7.844 8.150 0.527 0.221 0.295 12 V N -2.279 117.724 119.914 0.149 0.000 6.074 12 V HA -0.314 3.918 4.120 0.200 0.008 0.336 12 V C -0.976 175.186 176.094 0.114 0.000 0.354 12 V CA 0.656 63.043 62.300 0.145 0.000 0.713 12 V CB -0.946 30.918 31.823 0.069 0.000 0.397 12 V HN -0.008 8.359 8.190 0.402 0.064 1.484 13 R N -0.873 119.719 120.500 0.153 0.000 2.950 13 R HA -0.218 4.137 4.340 0.025 0.000 0.277 13 R C -0.384 175.978 176.300 0.104 0.000 0.984 13 R CA 1.839 57.999 56.100 0.100 0.000 1.163 13 R CB 0.564 30.962 30.300 0.163 0.000 1.094 13 R HN -0.200 8.231 8.270 0.269 0.000 0.482 14 E N -4.689 115.556 120.200 0.075 0.000 4.377 14 E HA -0.169 4.216 4.350 0.059 0.000 0.393 14 E C -1.042 175.581 176.600 0.038 0.000 0.583 14 E CA 0.896 57.333 56.400 0.061 0.000 1.506 14 E CB -0.745 28.995 29.700 0.068 0.000 1.881 14 E HN 0.416 8.813 8.360 0.062 0.000 0.344 15 E N -1.498 118.719 120.200 0.029 0.000 2.901 15 E HA -0.117 4.244 4.350 0.018 0.000 0.284 15 E C 1.501 178.109 176.600 0.014 0.000 1.473 15 E CA 0.210 56.620 56.400 0.017 0.000 1.292 15 E CB 0.390 30.093 29.700 0.007 0.000 1.013 15 E HN -0.035 8.279 8.360 0.029 0.063 0.654 16 V N 0.594 120.514 119.914 0.009 0.000 3.444 16 V HA -0.219 3.907 4.120 0.010 0.000 0.271 16 V C 1.452 177.549 176.094 0.006 0.000 1.188 16 V CA 2.341 64.645 62.300 0.008 0.000 1.168 16 V CB -0.896 30.930 31.823 0.005 0.000 0.810 16 V HN 0.379 8.573 8.190 0.007 0.000 0.500 17 E N 0.333 120.536 120.200 0.005 0.000 2.158 17 E HA -0.235 4.115 4.350 0.001 0.000 0.191 17 E C 2.192 178.796 176.600 0.007 0.000 0.982 17 E CA 3.271 59.672 56.400 0.002 0.000 0.823 17 E CB -0.135 29.562 29.700 -0.005 0.000 0.766 17 E HN 0.414 8.690 8.360 0.005 0.086 0.468 18 I N -3.807 116.772 120.570 0.014 0.000 2.546 18 I HA -0.218 3.964 4.170 0.020 0.000 0.255 18 I C 1.030 177.158 176.117 0.018 0.000 1.163 18 I CA 3.039 64.351 61.300 0.021 0.000 1.457 18 I CB -0.111 37.908 38.000 0.032 0.000 1.092 18 I HN -0.730 7.489 8.210 0.015 0.000 0.434 19 L N -0.631 120.601 121.223 0.015 0.000 2.249 19 L HA -0.150 4.198 4.340 0.013 0.000 0.207 19 L C 1.835 178.711 176.870 0.009 0.000 1.090 19 L CA 2.436 57.284 54.840 0.012 0.000 0.802 19 L CB 0.007 42.073 42.059 0.011 0.000 0.947 19 L HN -0.537 7.577 8.230 0.014 0.125 0.453 20 K N -0.382 120.023 120.400 0.007 0.000 2.167 20 K HA -0.263 4.060 4.320 0.005 0.000 0.203 20 K C 2.533 179.136 176.600 0.005 0.000 1.052 20 K CA 3.395 59.685 56.287 0.005 0.000 0.956 20 K CB -0.182 32.320 32.500 0.003 0.000 0.735 20 K HN -0.107 8.067 8.250 0.008 0.081 0.451 21 E N -0.775 119.429 120.200 0.006 0.000 2.216 21 E HA -0.190 4.163 4.350 0.004 0.000 0.192 21 E C 2.436 179.041 176.600 0.008 0.000 0.988 21 E CA 2.803 59.207 56.400 0.006 0.000 0.834 21 E CB -0.251 29.453 29.700 0.007 0.000 0.772 21 E HN -0.187 8.158 8.360 0.007 0.020 0.479 22 Q N 0.015 119.821 119.800 0.010 0.000 2.096 22 Q HA -0.201 4.146 4.340 0.011 0.000 0.197 22 Q C 2.537 178.542 176.000 0.008 0.000 0.964 22 Q CA 3.063 58.873 55.803 0.011 0.000 0.838 22 Q CB 0.074 28.820 28.738 0.012 0.000 0.906 22 Q HN -0.588 7.566 8.270 0.011 0.122 0.444 23 I N -0.453 120.121 120.570 0.007 0.000 2.617 23 I HA -0.311 3.863 4.170 0.006 0.000 0.256 23 I C 1.043 177.163 176.117 0.005 0.000 1.167 23 I CA 1.980 63.284 61.300 0.006 0.000 1.469 23 I CB 0.068 38.071 38.000 0.006 0.000 1.098 23 I HN -0.157 8.058 8.210 0.008 0.000 0.436 24 R N -0.123 120.380 120.500 0.005 0.000 2.093 24 R HA -0.286 4.056 4.340 0.003 0.000 0.224 24 R C 1.920 178.222 176.300 0.004 0.000 1.101 24 R CA 3.477 59.580 56.100 0.004 0.000 0.979 24 R CB -0.217 30.085 30.300 0.003 0.000 0.877 24 R HN -0.085 7.980 8.270 0.005 0.209 0.441 25 E N -0.243 119.960 120.200 0.005 0.000 2.216 25 E HA -0.169 4.184 4.350 0.005 0.000 0.192 25 E C 2.274 178.877 176.600 0.006 0.000 0.988 25 E CA 2.367 58.770 56.400 0.006 0.000 0.834 25 E CB -0.017 29.687 29.700 0.007 0.000 0.772 25 E HN -0.218 8.041 8.360 0.006 0.105 0.479 26 L N -0.713 120.514 121.223 0.006 0.000 2.179 26 L HA -0.158 4.185 4.340 0.006 0.000 0.208 26 L C 2.156 179.029 176.870 0.005 0.000 1.096 26 L CA 3.134 57.978 54.840 0.006 0.000 0.779 26 L CB -0.074 41.989 42.059 0.006 0.000 0.922 26 L HN -0.137 7.989 8.230 0.006 0.107 0.443 27 V N -0.980 118.937 119.914 0.005 0.000 2.788 27 V HA -0.316 3.807 4.120 0.005 0.000 0.251 27 V C 2.038 178.134 176.094 0.004 0.000 1.068 27 V CA 2.952 65.254 62.300 0.004 0.000 1.090 27 V CB -0.468 31.357 31.823 0.004 0.000 0.710 27 V HN -0.105 7.881 8.190 0.005 0.207 0.467 28 E N 1.037 121.240 120.200 0.004 0.000 2.112 28 E HA -0.268 4.084 4.350 0.003 0.000 0.190 28 E C 2.021 178.623 176.600 0.004 0.000 0.979 28 E CA 3.340 59.742 56.400 0.004 0.000 0.814 28 E CB -0.230 29.472 29.700 0.003 0.000 0.762 28 E HN -0.076 8.074 8.360 0.004 0.213 0.460 29 K N -1.039 119.364 120.400 0.005 0.000 2.062 29 K HA -0.251 4.072 4.320 0.005 0.000 0.205 29 K C 2.223 178.826 176.600 0.005 0.000 1.051 29 K CA 3.134 59.424 56.287 0.005 0.000 0.941 29 K CB -0.029 32.474 32.500 0.005 0.000 0.719 29 K HN -0.227 7.923 8.250 0.005 0.103 0.440 30 N N -1.168 117.536 118.700 0.005 0.000 2.244 30 N HA -0.242 4.502 4.740 0.006 0.000 0.183 30 N C 1.853 177.366 175.510 0.006 0.000 1.016 30 N CA 2.901 55.954 53.050 0.006 0.000 0.866 30 N CB 0.216 38.707 38.487 0.006 0.000 0.980 30 N HN -0.264 8.012 8.380 0.005 0.107 0.430 31 S N 0.576 116.279 115.700 0.005 0.000 2.368 31 S HA -0.302 4.171 4.470 0.006 0.000 0.224 31 S C 1.646 176.250 174.600 0.005 0.000 1.029 31 S CA 3.519 61.722 58.200 0.005 0.000 0.988 31 S CB -0.018 63.185 63.200 0.004 0.000 0.838 31 S HN -0.195 7.906 8.310 0.005 0.212 0.462 32 Q N 1.703 121.506 119.800 0.005 0.000 2.224 32 Q HA -0.184 4.159 4.340 0.005 0.000 0.203 32 Q C 2.282 178.286 176.000 0.006 0.000 0.970 32 Q CA 2.635 58.441 55.803 0.005 0.000 0.865 32 Q CB -0.271 28.470 28.738 0.005 0.000 0.922 32 Q HN -0.351 7.843 8.270 0.005 0.079 0.445 33 L N -1.712 119.514 121.223 0.006 0.000 2.313 33 L HA -0.109 4.235 4.340 0.007 0.000 0.214 33 L C 2.382 179.257 176.870 0.008 0.000 1.119 33 L CA 2.090 56.934 54.840 0.007 0.000 0.809 33 L CB -0.741 41.322 42.059 0.006 0.000 0.933 33 L HN -0.051 8.055 8.230 0.006 0.127 0.449 34 E N -0.007 120.198 120.200 0.008 0.000 2.170 34 E HA -0.234 4.122 4.350 0.011 0.000 0.191 34 E C 2.335 178.941 176.600 0.011 0.000 0.981 34 E CA 3.303 59.709 56.400 0.010 0.000 0.830 34 E CB 0.048 29.753 29.700 0.010 0.000 0.775 34 E HN -0.074 8.129 8.360 0.007 0.161 0.470 35 R N -1.223 119.282 120.500 0.010 0.000 2.119 35 R HA -0.159 4.188 4.340 0.012 0.000 0.222 35 R C 2.130 178.436 176.300 0.011 0.000 1.088 35 R CA 2.792 58.898 56.100 0.010 0.000 0.984 35 R CB 0.164 30.468 30.300 0.008 0.000 0.884 35 R HN -0.084 8.191 8.270 0.008 0.000 0.447 36 E N -0.792 119.414 120.200 0.009 0.000 2.122 36 E HA -0.250 4.105 4.350 0.009 0.000 0.190 36 E C 1.753 178.359 176.600 0.010 0.000 0.977 36 E CA 3.175 59.580 56.400 0.009 0.000 0.820 36 E CB -0.053 29.652 29.700 0.007 0.000 0.770 36 E HN -0.252 8.113 8.360 0.009 0.000 0.462 37 N N -1.562 117.145 118.700 0.010 0.000 2.300 37 N HA -0.129 4.617 4.740 0.009 0.000 0.179 37 N C 2.172 177.689 175.510 0.013 0.000 1.016 37 N CA 2.722 55.778 53.050 0.010 0.000 0.876 37 N CB -0.068 38.425 38.487 0.010 0.000 0.979 37 N HN -0.180 8.094 8.380 0.010 0.112 0.432 38 T N 3.206 117.770 114.554 0.016 0.000 2.857 38 T HA -0.190 4.174 4.350 0.022 0.000 0.266 38 T C 1.430 176.143 174.700 0.022 0.000 1.048 38 T CA 4.088 66.201 62.100 0.022 0.000 1.139 38 T CB -0.250 68.634 68.868 0.026 0.000 0.874 38 T HN -0.170 7.960 8.240 0.015 0.119 0.455 39 L N 0.964 122.198 121.223 0.019 0.000 2.156 39 L HA -0.200 4.154 4.340 0.023 0.000 0.208 39 L C 1.441 178.320 176.870 0.015 0.000 1.095 39 L CA 3.106 57.957 54.840 0.018 0.000 0.770 39 L CB -0.048 42.020 42.059 0.015 0.000 0.914 39 L HN -0.540 7.700 8.230 0.017 0.000 0.439 40 L N -1.810 119.420 121.223 0.012 0.000 2.240 40 L HA -0.255 4.090 4.340 0.009 0.000 0.211 40 L C 1.755 178.630 176.870 0.009 0.000 1.106 40 L CA 2.625 57.471 54.840 0.009 0.000 0.793 40 L CB -0.505 41.559 42.059 0.008 0.000 0.927 40 L HN -0.162 7.979 8.230 0.012 0.097 0.446 41 K N -0.648 119.758 120.400 0.011 0.000 2.167 41 K HA -0.223 4.100 4.320 0.006 0.000 0.203 41 K C 2.408 179.013 176.600 0.009 0.000 1.052 41 K CA 3.372 59.664 56.287 0.009 0.000 0.956 41 K CB -0.114 32.392 32.500 0.011 0.000 0.735 41 K HN -0.046 7.994 8.250 0.013 0.218 0.451 42 T N 1.758 116.321 114.554 0.014 0.000 2.978 42 T HA -0.136 4.410 4.350 0.009 -0.191 0.262 42 T C 1.616 176.322 174.700 0.011 0.000 1.063 42 T CA 3.311 65.420 62.100 0.015 0.000 1.140 42 T CB -0.128 68.758 68.868 0.030 0.000 0.886 42 T HN -0.244 8.007 8.240 0.018 0.000 0.470 43 L N 0.808 122.037 121.223 0.011 0.000 2.007 43 L HA -0.243 4.103 4.340 0.010 0.000 0.205 43 L C 1.252 178.125 176.870 0.005 0.000 1.073 43 L CA 2.957 57.802 54.840 0.009 0.000 0.744 43 L CB 0.114 42.179 42.059 0.009 0.000 0.898 43 L HN -0.296 7.941 8.230 0.013 0.000 0.435 44 A N -2.908 119.915 122.820 0.004 0.000 1.929 44 A HA -0.061 4.260 4.320 0.001 0.000 0.216 44 A C 0.582 178.165 177.584 -0.001 0.000 1.176 44 A CA 1.781 53.819 52.037 0.002 0.000 0.628 44 A CB 0.537 19.538 19.000 0.002 0.000 0.816 44 A HN -0.447 7.706 8.150 0.005 0.000 0.444 45 S N -2.045 113.654 115.700 -0.001 0.000 2.406 45 S HA 0.510 4.976 4.470 -0.008 0.000 0.224 45 S C -1.661 172.934 174.600 -0.009 0.000 1.426 45 S CA -2.970 55.226 58.200 -0.006 0.000 1.179 45 S CB 0.538 63.734 63.200 -0.006 0.000 1.042 45 S HN -0.603 7.602 8.310 0.001 0.106 0.479 46 P HA 0.022 4.534 4.420 -0.007 -0.096 0.227 46 P C -0.438 176.844 177.300 -0.031 0.000 1.161 46 P CA 0.403 63.495 63.100 -0.013 0.000 0.788 46 P CB 0.640 32.335 31.700 -0.009 0.000 0.822 47 E N -0.423 119.758 120.200 -0.031 0.000 1.972 47 E HA -0.047 4.270 4.350 -0.055 0.000 0.292 47 E C -1.076 175.492 176.600 -0.054 0.000 1.193 47 E CA 0.670 57.044 56.400 -0.045 0.000 1.228 47 E CB -1.753 27.926 29.700 -0.034 0.000 1.167 47 E HN 0.014 8.321 8.360 -0.023 0.039 0.479 48 Q N 2.277 122.031 119.800 -0.076 0.000 3.480 48 Q HA 0.008 4.299 4.340 -0.083 0.000 0.209 48 Q C -2.284 173.639 176.000 -0.129 0.000 0.679 48 Q CA 0.844 56.599 55.803 -0.080 0.000 0.958 48 Q CB -0.003 28.710 28.738 -0.042 0.000 1.546 48 Q HN 0.066 8.244 8.270 -0.088 0.039 0.372 49 L N -4.580 116.502 121.223 -0.235 0.000 4.356 49 L HA 0.046 4.046 4.340 -0.567 0.000 0.480 49 L C -0.620 175.819 176.870 -0.717 0.000 0.865 49 L CA 1.727 56.270 54.840 -0.495 0.000 2.086 49 L CB 0.178 42.069 42.059 -0.279 0.000 2.440 49 L HN -0.403 7.699 8.230 -0.213 0.000 0.545 50 E N 1.606 121.585 120.200 -0.368 0.000 2.236 50 E HA -0.427 3.792 4.350 -0.219 0.000 0.205 50 E C 0.708 177.100 176.600 -0.347 0.000 1.028 50 E CA 2.259 58.495 56.400 -0.274 0.000 0.827 50 E CB -0.585 29.027 29.700 -0.145 0.000 0.735 50 E HN 0.249 8.461 8.360 -0.246 0.000 0.470 51 K N -1.746 118.410 120.400 -0.407 0.000 2.128 51 K HA -0.329 3.892 4.320 -0.165 0.000 0.220 51 K C 0.430 176.914 176.600 -0.193 0.000 1.049 51 K CA 2.491 58.595 56.287 -0.304 0.000 0.948 51 K CB 0.066 32.349 32.500 -0.362 0.000 0.742 51 K HN -0.007 7.971 8.250 -0.388 0.039 0.465 52 F N -6.380 113.570 119.950 0.000 0.000 2.990 52 F HA 0.398 4.925 4.527 0.000 0.000 0.357 52 F C -0.118 175.682 175.800 0.000 0.000 1.395 52 F CA -2.432 55.569 58.000 0.000 0.000 1.087 52 F CB -0.832 38.168 39.000 0.000 0.000 1.655 52 F HN -0.443 7.013 8.300 -1.395 0.007 0.456 53 Q N 0.345 120.499 119.800 0.589 0.000 1.759 53 Q HA -0.355 4.099 4.340 0.190 0.000 0.363 53 Q C -0.485 175.705 176.000 0.316 0.000 1.050 53 Q CA 2.875 58.880 55.803 0.337 0.000 0.878 53 Q CB -0.153 28.698 28.738 0.189 0.000 0.983 53 Q HN 0.334 8.901 8.270 0.494 0.000 0.411 54 S N -4.614 111.338 115.700 0.421 0.000 4.693 54 S HA 0.054 4.632 4.470 0.181 0.000 0.038 54 S C -1.086 173.638 174.600 0.206 0.000 0.861 54 S CA 0.363 58.700 58.200 0.229 0.000 0.891 54 S CB -1.240 62.019 63.200 0.098 0.000 0.359 54 S HN 0.091 8.730 8.310 0.548 0.000 0.803 55 R N -3.690 116.982 120.500 0.287 0.000 2.605 55 R HA 0.065 4.477 4.340 0.120 0.000 0.053 55 R C -1.439 174.913 176.300 0.087 0.000 0.504 55 R CA 0.163 56.346 56.100 0.139 0.000 0.747 55 R CB -1.129 29.218 30.300 0.077 0.000 0.848 55 R HN -0.021 8.572 8.270 0.537 0.000 0.598 56 L N -5.611 115.676 121.223 0.106 0.000 2.932 56 L HA 0.435 4.750 4.340 -0.042 0.000 0.168 56 L C -0.362 176.519 176.870 0.019 0.000 1.125 56 L CA -0.100 54.701 54.840 -0.065 0.000 0.868 56 L CB 1.177 43.030 42.059 -0.345 0.000 1.496 56 L HN -0.484 7.948 8.230 0.337 0.000 0.519 57 S N -1.496 114.281 115.700 0.129 0.000 2.689 57 S HA 0.303 4.858 4.470 0.141 0.000 0.274 57 S C -2.618 172.242 174.600 0.433 0.000 1.176 57 S CA -2.648 55.672 58.200 0.200 0.000 1.014 57 S CB 2.081 65.317 63.200 0.059 0.000 1.071 57 S HN -0.600 7.771 8.310 0.102 0.000 0.478 58 P HA 0.232 4.734 4.420 0.085 -0.031 0.279 58 P C -1.407 175.954 177.300 0.101 0.000 1.318 58 P CA 0.058 63.239 63.100 0.134 0.000 0.819 58 P CB -0.188 31.547 31.700 0.058 0.000 0.927 59 E N 3.535 123.801 120.200 0.110 0.000 1.244 59 E HA -0.083 4.291 4.350 0.040 0.000 0.188 59 E C -1.286 175.373 176.600 0.098 0.000 2.250 59 E CA 0.565 57.011 56.400 0.077 0.000 1.735 59 E CB 0.446 30.189 29.700 0.070 0.000 1.137 59 E HN -0.213 8.226 8.360 0.132 0.000 0.992 60 E N -0.303 119.963 120.200 0.111 0.000 3.055 60 E HA -0.229 4.167 4.350 0.076 0.000 0.241 60 E C -1.745 174.897 176.600 0.070 0.000 2.002 60 E CA 0.061 56.523 56.400 0.104 0.000 0.930 60 E CB -1.238 28.568 29.700 0.177 0.000 0.925 60 E HN 0.281 8.701 8.360 0.100 0.000 0.337 61 P HA -0.009 4.427 4.420 0.026 0.000 0.289 61 P C -1.523 175.795 177.300 0.030 0.000 1.299 61 P CA -0.528 62.591 63.100 0.031 0.000 0.766 61 P CB 1.032 32.746 31.700 0.023 0.000 1.226 62 A N -0.606 122.227 122.820 0.021 0.000 2.485 62 A HA 0.187 4.520 4.320 0.022 0.000 0.285 62 A C -1.688 175.904 177.584 0.014 0.000 1.045 62 A CA -0.841 51.208 52.037 0.020 0.000 0.792 62 A CB 0.481 19.493 19.000 0.020 0.000 1.307 62 A HN 0.119 8.279 8.150 0.017 0.000 0.406 63 P HA 0.179 4.604 4.420 0.008 0.000 0.318 63 P C -0.945 176.360 177.300 0.008 0.000 1.309 63 P CA -1.314 61.791 63.100 0.009 0.000 0.736 63 P CB 0.975 32.680 31.700 0.009 0.000 1.440 64 E N -0.163 120.041 120.200 0.007 0.000 1.800 64 E HA -0.143 4.211 4.350 0.005 0.000 0.262 64 E C -0.641 175.963 176.600 0.006 0.000 1.219 64 E CA 0.610 57.014 56.400 0.006 0.000 1.051 64 E CB -0.883 28.820 29.700 0.005 0.000 1.074 64 E HN 0.100 8.464 8.360 0.006 0.000 0.433 65 T N 3.834 118.393 114.554 0.007 0.000 2.943 65 T HA 0.347 4.701 4.350 0.008 0.000 0.284 65 T C -1.674 173.031 174.700 0.007 0.000 1.015 65 T CA -3.052 59.053 62.100 0.008 0.000 1.042 65 T CB 1.101 69.975 68.868 0.011 0.000 1.055 65 T HN -0.392 7.836 8.240 0.008 0.016 0.500 66 P HA 0.222 4.645 4.420 0.005 0.000 0.279 66 P C -1.504 175.800 177.300 0.007 0.000 1.239 66 P CA -0.253 62.850 63.100 0.006 0.000 0.789 66 P CB 0.660 32.363 31.700 0.005 0.000 0.933 67 E N 1.530 121.733 120.200 0.006 0.000 2.396 67 E HA 0.137 4.491 4.350 0.007 0.000 0.251 67 E C -0.826 175.777 176.600 0.005 0.000 0.949 67 E CA -1.424 54.979 56.400 0.006 0.000 0.834 67 E CB 1.559 31.262 29.700 0.005 0.000 1.309 67 E HN -0.128 8.235 8.360 0.005 0.000 0.405 68 A N 1.486 124.309 122.820 0.005 0.000 2.388 68 A HA 0.190 4.512 4.320 0.005 0.000 0.257 68 A C -1.947 175.639 177.584 0.003 0.000 1.095 68 A CA -1.298 50.742 52.037 0.004 0.000 0.791 68 A CB -0.426 18.577 19.000 0.005 0.000 1.029 68 A HN 0.132 8.286 8.150 0.005 0.000 0.489 69 P HA 0.118 4.539 4.420 0.002 0.000 0.273 69 P C -1.444 175.857 177.300 0.002 0.000 1.428 69 P CA 0.164 63.265 63.100 0.002 0.000 0.995 69 P CB -0.448 31.253 31.700 0.002 0.000 1.286 70 E N 2.934 123.135 120.200 0.002 0.000 2.321 70 E HA -0.015 4.336 4.350 0.001 0.000 0.256 70 E C -0.983 175.618 176.600 0.001 0.000 1.101 70 E CA 0.399 56.800 56.400 0.001 0.000 1.790 70 E CB 1.752 31.453 29.700 0.002 0.000 3.331 70 E HN 0.462 8.823 8.360 0.002 0.000 1.027 71 A N -1.250 121.570 122.820 0.001 0.000 3.518 71 A HA 0.083 4.403 4.320 0.000 0.000 0.197 71 A C -2.030 175.554 177.584 -0.000 0.000 1.324 71 A CA 0.249 52.286 52.037 0.000 0.000 1.222 71 A CB -1.155 17.845 19.000 -0.000 0.000 0.894 71 A HN 0.228 8.379 8.150 0.001 0.000 0.411 72 P HA 0.179 4.598 4.420 -0.002 0.000 0.297 72 P C -0.573 176.727 177.300 -0.000 0.000 1.303 72 P CA -0.726 62.373 63.100 -0.001 0.000 0.753 72 P CB 0.303 32.002 31.700 -0.001 0.000 1.281 73 G N -2.641 106.158 108.800 -0.001 0.000 4.178 73 G HA2 0.045 4.006 3.960 0.002 0.000 0.287 73 G HA3 0.045 4.005 3.960 -0.000 0.000 0.287 73 G C -0.329 174.573 174.900 0.003 0.000 1.293 73 G CA -0.706 44.395 45.100 0.001 0.000 1.393 73 G HN 0.181 8.470 8.290 -0.002 0.000 0.623 74 G N 1.973 110.775 108.800 0.004 0.000 3.594 74 G HA2 -0.372 3.592 3.960 0.006 0.000 0.285 74 G HA3 -0.372 3.593 3.960 0.008 0.000 0.285 74 G C -0.038 174.865 174.900 0.005 0.000 1.551 74 G CA 0.286 45.389 45.100 0.006 0.000 1.061 74 G HN -0.552 7.672 8.290 0.003 0.067 0.624 75 S N 6.034 121.737 115.700 0.006 0.000 2.488 75 S HA 0.265 4.737 4.470 0.004 0.000 0.310 75 S C -1.653 172.946 174.600 -0.002 0.000 1.093 75 S CA -0.348 57.854 58.200 0.004 0.000 1.129 75 S CB -0.190 63.016 63.200 0.009 0.000 0.989 75 S HN 0.070 8.385 8.310 0.008 0.000 0.479 76 A N 4.249 127.067 122.820 -0.003 0.000 2.775 76 A HA 0.226 4.539 4.320 -0.010 0.000 0.305 76 A C -1.870 175.710 177.584 -0.006 0.000 1.082 76 A CA -0.059 51.973 52.037 -0.008 0.000 0.591 76 A CB 0.615 19.609 19.000 -0.010 0.000 1.472 76 A HN -0.014 8.135 8.150 -0.002 0.000 0.636 77 V N 0.000 119.909 119.914 -0.008 0.000 0.000 77 V HA 0.000 4.116 4.120 -0.007 0.000 0.000 77 V CA 0.000 62.296 62.300 -0.006 0.000 0.000 77 V CB 0.000 31.820 31.823 -0.004 0.000 0.000 77 V HN 0.000 8.184 8.190 -0.010 0.000 0.000