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 2b95_1_A DATA FIRST_RESID 11 DATA SEQUENCE MAEVEETLKR LQSQKGVQGI IVVNTEGIPI KSTMDNPTTT QYASLMHSFI DATA SEQUENCE LKARSTVRDI DPQNDLTFLR IRSKKNEIMV APDKDYFLIV IQNPTE 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 11 M HA 0.000 4.353 4.480 -0.212 0.000 0.227 11 M C 0.000 176.245 176.300 -0.092 0.000 1.140 11 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 11 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 12 A N 0.858 123.644 122.820 -0.057 0.000 1.917 12 A HA -0.152 4.363 4.320 -0.033 -0.215 0.219 12 A C 1.706 179.273 177.584 -0.027 0.000 1.182 12 A CA 2.823 54.839 52.037 -0.034 0.000 0.633 12 A CB -1.124 17.863 19.000 -0.021 0.000 0.819 12 A HN 0.373 8.491 8.150 -0.052 0.000 0.448 13 E N -1.973 118.212 120.200 -0.026 0.000 2.049 13 E HA -0.386 3.968 4.350 0.007 0.000 0.198 13 E C 2.232 178.829 176.600 -0.005 0.000 1.007 13 E CA 3.492 59.890 56.400 -0.003 0.000 0.809 13 E CB -0.432 29.280 29.700 0.020 0.000 0.749 13 E HN 0.289 8.619 8.360 -0.033 0.010 0.450 14 V N -1.181 118.711 119.914 -0.038 0.000 2.407 14 V HA -0.371 3.752 4.120 0.006 0.000 0.248 14 V C 2.357 178.440 176.094 -0.019 0.000 1.055 14 V CA 2.694 64.977 62.300 -0.030 0.000 1.049 14 V CB -0.740 31.032 31.823 -0.085 0.000 0.662 14 V HN -0.692 7.452 8.190 -0.078 0.000 0.455 15 E N -0.160 120.023 120.200 -0.029 0.000 2.106 15 E HA -0.372 3.967 4.350 -0.018 0.000 0.192 15 E C 2.572 179.168 176.600 -0.007 0.000 0.984 15 E CA 3.432 59.820 56.400 -0.019 0.000 0.806 15 E CB -0.457 29.229 29.700 -0.023 0.000 0.750 15 E HN -0.290 7.944 8.360 -0.042 0.101 0.458 16 E N -1.237 118.961 120.200 -0.003 0.000 2.106 16 E HA -0.222 4.130 4.350 0.002 0.000 0.192 16 E C 2.526 179.132 176.600 0.010 0.000 0.984 16 E CA 3.125 59.528 56.400 0.004 0.000 0.806 16 E CB -0.025 29.680 29.700 0.007 0.000 0.750 16 E HN 0.058 8.314 8.360 -0.007 0.100 0.458 17 T N 2.083 116.646 114.554 0.014 0.000 2.978 17 T HA -0.144 4.219 4.350 0.023 0.000 0.262 17 T C 1.971 176.682 174.700 0.018 0.000 1.063 17 T CA 3.914 66.028 62.100 0.022 0.000 1.140 17 T CB -0.147 68.740 68.868 0.032 0.000 0.886 17 T HN -0.537 7.606 8.240 0.012 0.104 0.470 18 L N 1.394 122.625 121.223 0.012 0.000 2.093 18 L HA -0.345 4.004 4.340 0.014 0.000 0.208 18 L C 1.223 178.097 176.870 0.007 0.000 1.085 18 L CA 3.863 58.709 54.840 0.009 0.000 0.755 18 L CB -0.320 41.741 42.059 0.002 0.000 0.904 18 L HN 0.259 8.408 8.230 0.008 0.086 0.435 19 K N -1.123 119.281 120.400 0.005 0.000 2.009 19 K HA -0.397 3.924 4.320 0.002 0.000 0.210 19 K C 2.662 179.266 176.600 0.007 0.000 1.049 19 K CA 3.544 59.833 56.287 0.004 0.000 0.929 19 K CB -0.493 32.008 32.500 0.003 0.000 0.714 19 K HN -0.292 7.961 8.250 0.004 0.000 0.440 20 R N -1.334 119.172 120.500 0.010 0.000 2.092 20 R HA -0.232 4.114 4.340 0.011 0.000 0.231 20 R C 2.646 178.955 176.300 0.014 0.000 1.119 20 R CA 2.565 58.672 56.100 0.013 0.000 0.970 20 R CB -0.456 29.853 30.300 0.016 0.000 0.864 20 R HN -0.796 7.481 8.270 0.011 0.000 0.440 21 L N -0.973 120.260 121.223 0.016 0.000 2.005 21 L HA -0.282 4.070 4.340 0.020 0.000 0.207 21 L C 2.565 179.443 176.870 0.012 0.000 1.072 21 L CA 3.554 58.404 54.840 0.018 0.000 0.744 21 L CB -0.231 41.841 42.059 0.021 0.000 0.895 21 L HN -0.210 7.938 8.230 0.016 0.092 0.433 22 Q N -2.744 117.062 119.800 0.009 0.000 2.364 22 Q HA -0.270 4.072 4.340 0.004 0.000 0.207 22 Q C 1.373 177.376 176.000 0.004 0.000 0.970 22 Q CA 2.459 58.264 55.803 0.004 0.000 0.888 22 Q CB -0.003 28.736 28.738 0.001 0.000 0.951 22 Q HN 0.229 8.395 8.270 0.009 0.109 0.469 23 S N -3.151 112.553 115.700 0.006 0.000 2.470 23 S HA -0.037 4.436 4.470 0.004 0.000 0.225 23 S C -0.197 174.407 174.600 0.007 0.000 1.006 23 S CA 0.939 59.142 58.200 0.005 0.000 0.934 23 S CB 0.776 63.980 63.200 0.006 0.000 0.778 23 S HN -0.482 7.672 8.310 0.007 0.160 0.517 24 Q N 0.517 120.322 119.800 0.009 0.000 2.214 24 Q HA 0.119 4.464 4.340 0.009 0.000 0.251 24 Q C -0.677 175.329 176.000 0.010 0.000 0.936 24 Q CA -1.044 54.766 55.803 0.010 0.000 0.894 24 Q CB 1.326 30.072 28.738 0.014 0.000 1.252 24 Q HN -0.760 7.365 8.270 0.010 0.151 0.448 25 K N 3.624 124.030 120.400 0.009 0.000 2.322 25 K HA -0.180 4.144 4.320 0.007 0.000 0.283 25 K C 0.788 177.395 176.600 0.011 0.000 1.042 25 K CA 1.274 57.566 56.287 0.008 0.000 0.958 25 K CB -0.142 32.363 32.500 0.007 0.000 0.984 25 K HN 0.319 8.575 8.250 0.009 0.000 0.473 26 G N 2.813 111.619 108.800 0.010 0.000 2.699 26 G HA2 -0.280 3.687 3.960 0.012 0.000 0.198 26 G HA3 -0.280 3.690 3.960 0.016 0.000 0.198 26 G C -0.999 173.909 174.900 0.015 0.000 1.033 26 G CA -0.407 44.701 45.100 0.013 0.000 0.728 26 G HN 0.336 8.630 8.290 0.008 0.000 0.484 27 V N 2.522 122.445 119.914 0.014 0.000 2.529 27 V HA -0.341 3.930 4.120 0.020 -0.139 0.292 27 V C -0.730 175.368 176.094 0.007 0.000 1.028 27 V CA 1.588 63.897 62.300 0.014 0.000 1.074 27 V CB -0.057 31.775 31.823 0.014 0.000 0.958 27 V HN -0.484 7.656 8.190 0.014 0.058 0.481 28 Q N 6.559 126.362 119.800 0.006 0.000 2.373 28 Q HA 0.152 4.486 4.340 -0.009 0.000 0.210 28 Q C -0.307 175.681 176.000 -0.021 0.000 0.913 28 Q CA 0.820 56.619 55.803 -0.007 0.000 0.911 28 Q CB 2.508 31.242 28.738 -0.006 0.000 1.040 28 Q HN 0.818 8.969 8.270 0.014 0.127 0.521 29 G N -4.058 104.735 108.800 -0.012 0.000 2.402 29 G HA2 0.090 4.040 3.960 -0.017 0.000 0.301 29 G HA3 0.090 4.022 3.960 -0.046 0.000 0.301 29 G C -3.149 171.751 174.900 0.001 0.000 1.615 29 G CA 0.270 45.358 45.100 -0.020 0.000 0.889 29 G HN -0.735 7.557 8.290 0.003 0.000 0.647 30 I N 1.739 122.313 120.570 0.006 0.000 2.418 30 I HA 0.742 5.136 4.170 0.044 -0.198 0.287 30 I C -1.004 175.132 176.117 0.032 0.000 1.008 30 I CA -1.162 60.155 61.300 0.028 0.000 1.104 30 I CB 2.610 40.626 38.000 0.028 0.000 1.264 30 I HN -0.229 7.979 8.210 -0.003 0.000 0.438 31 I N 6.888 127.496 120.570 0.062 0.000 2.493 31 I HA 0.375 4.694 4.170 0.047 -0.120 0.298 31 I C -1.582 174.596 176.117 0.103 0.000 0.998 31 I CA -1.175 60.170 61.300 0.075 0.000 1.137 31 I CB 3.218 41.281 38.000 0.105 0.000 1.310 31 I HN 0.267 8.525 8.210 0.081 0.000 0.445 32 V N 4.027 123.995 119.914 0.090 0.000 2.482 32 V HA 0.474 4.864 4.120 0.171 -0.167 0.295 32 V C -1.240 174.928 176.094 0.123 0.000 1.026 32 V CA -1.933 60.434 62.300 0.110 0.000 0.856 32 V CB 1.431 33.269 31.823 0.024 0.000 1.001 32 V HN 0.802 9.032 8.190 0.066 0.000 0.424 33 V N 6.873 126.913 119.914 0.210 0.000 2.581 33 V HA 0.396 4.758 4.120 0.140 -0.158 0.303 33 V C -0.345 175.881 176.094 0.219 0.000 1.041 33 V CA -2.405 60.022 62.300 0.212 0.000 0.907 33 V CB 2.372 34.371 31.823 0.294 0.000 0.994 33 V HN -0.108 8.251 8.190 0.281 0.000 0.442 34 N N 4.794 123.580 118.700 0.143 0.000 2.431 34 N HA 0.243 5.077 4.740 0.155 0.000 0.289 34 N C 1.099 176.673 175.510 0.107 0.000 1.277 34 N CA -1.069 52.051 53.050 0.116 0.000 0.972 34 N CB 0.808 39.332 38.487 0.062 0.000 1.143 34 N HN 0.189 8.634 8.380 0.109 0.000 0.578 35 T N -2.759 111.831 114.554 0.060 0.000 2.962 35 T HA -0.234 4.150 4.350 0.058 0.000 0.270 35 T C 0.778 175.525 174.700 0.079 0.000 1.088 35 T CA 2.910 65.043 62.100 0.055 0.000 1.127 35 T CB -0.719 68.157 68.868 0.015 0.000 0.883 35 T HN -0.030 8.243 8.240 0.055 0.000 0.493 36 E N 0.091 120.318 120.200 0.046 0.000 2.285 36 E HA -0.068 4.293 4.350 0.017 0.000 0.194 36 E C 0.562 177.147 176.600 -0.024 0.000 0.997 36 E CA 0.567 56.976 56.400 0.016 0.000 0.845 36 E CB 0.273 29.980 29.700 0.011 0.000 0.782 36 E HN -0.268 8.180 8.360 0.045 -0.061 0.491 37 G N -1.952 106.838 108.800 -0.016 0.000 2.184 37 G HA2 -0.359 3.528 3.960 -0.121 0.000 0.206 37 G HA3 -0.359 3.489 3.960 -0.186 0.000 0.206 37 G C -0.750 174.142 174.900 -0.014 0.000 0.995 37 G CA -0.121 44.922 45.100 -0.095 0.000 0.651 37 G HN -0.121 8.248 8.290 0.045 -0.053 0.511 38 I N 1.948 122.526 120.570 0.014 0.000 2.395 38 I HA 0.222 4.401 4.170 0.015 0.000 0.289 38 I C -1.847 174.295 176.117 0.042 0.000 1.023 38 I CA -2.943 58.370 61.300 0.021 0.000 1.350 38 I CB 0.740 38.746 38.000 0.011 0.000 1.409 38 I HN -0.247 8.129 8.210 0.015 -0.157 0.507 39 P HA 0.189 4.832 4.420 0.074 -0.178 0.264 39 P C -0.012 177.303 177.300 0.025 0.000 1.537 39 P CA -0.614 62.516 63.100 0.050 0.000 1.189 39 P CB -1.584 30.143 31.700 0.045 0.000 1.687 40 I N -3.012 117.569 120.570 0.019 0.000 2.315 40 I HA -0.364 3.801 4.170 -0.008 0.000 0.251 40 I C 0.408 176.516 176.117 -0.015 0.000 1.125 40 I CA 1.726 63.020 61.300 -0.009 0.000 1.392 40 I CB 0.169 38.147 38.000 -0.037 0.000 1.065 40 I HN -0.176 8.054 8.210 0.034 0.000 0.424 41 K N -2.380 118.016 120.400 -0.007 0.000 2.562 41 K HA 0.280 4.594 4.320 -0.011 0.000 0.267 41 K C -2.329 174.273 176.600 0.004 0.000 0.938 41 K CA -0.451 55.830 56.287 -0.010 0.000 0.840 41 K CB 3.878 36.362 32.500 -0.026 0.000 1.390 41 K HN -0.514 7.719 8.250 0.006 0.021 0.428 42 S N 1.295 116.994 115.700 -0.002 0.000 2.558 42 S HA 0.657 5.366 4.470 0.004 -0.237 0.277 42 S C -0.747 173.843 174.600 -0.016 0.000 1.143 42 S CA -0.591 57.608 58.200 -0.003 0.000 0.865 42 S CB 1.822 65.022 63.200 -0.000 0.000 1.102 42 S HN 0.058 8.363 8.310 -0.008 0.000 0.454 43 T N 1.366 115.906 114.554 -0.023 0.000 2.975 43 T HA 0.210 4.545 4.350 -0.025 0.000 0.257 43 T C 0.567 175.239 174.700 -0.047 0.000 1.003 43 T CA 0.033 62.116 62.100 -0.029 0.000 0.932 43 T CB 0.939 69.795 68.868 -0.021 0.000 1.087 43 T HN 0.301 8.528 8.240 -0.022 0.000 0.512 44 M N 2.022 121.580 119.600 -0.070 0.000 1.783 44 M HA -0.090 4.327 4.480 -0.105 0.000 0.186 44 M C 0.528 176.769 176.300 -0.099 0.000 1.303 44 M CA 1.479 56.710 55.300 -0.114 0.000 0.833 44 M CB 0.307 32.784 32.600 -0.205 0.000 1.174 44 M HN -0.903 7.350 8.290 -0.063 0.000 0.378 45 D N -0.017 120.310 120.400 -0.121 0.000 2.361 45 D HA -0.088 4.513 4.640 -0.065 0.000 0.239 45 D C 0.520 176.775 176.300 -0.075 0.000 1.200 45 D CA 0.588 54.536 54.000 -0.087 0.000 0.915 45 D CB 1.729 42.476 40.800 -0.087 0.000 1.170 45 D HN 0.053 8.326 8.370 -0.162 0.000 0.444 46 N N 0.370 119.041 118.700 -0.048 0.000 2.039 46 N HA -0.191 4.531 4.740 -0.030 0.000 0.193 46 N C 0.021 175.514 175.510 -0.029 0.000 1.044 46 N CA 5.587 58.618 53.050 -0.033 0.000 0.847 46 N CB -0.833 37.641 38.487 -0.022 0.000 1.030 46 N HN 0.313 8.667 8.380 -0.043 0.000 0.422 47 P HA -0.084 4.335 4.420 -0.002 0.000 0.221 47 P C 1.220 178.509 177.300 -0.018 0.000 1.150 47 P CA 2.607 65.699 63.100 -0.014 0.000 0.800 47 P CB -0.358 31.335 31.700 -0.011 0.000 0.787 48 T N -0.248 114.261 114.554 -0.075 0.000 2.942 48 T HA -0.118 4.178 4.350 -0.090 0.000 0.265 48 T C 1.415 175.987 174.700 -0.213 0.000 1.062 48 T CA 4.194 66.189 62.100 -0.176 0.000 1.139 48 T CB -0.562 68.124 68.868 -0.303 0.000 0.883 48 T HN -0.204 7.868 8.240 -0.082 0.119 0.468 49 T N 4.598 119.079 114.554 -0.120 0.000 2.770 49 T HA -0.168 4.136 4.350 -0.077 0.000 0.258 49 T C 1.539 176.266 174.700 0.046 0.000 1.039 49 T CA 5.342 67.412 62.100 -0.049 0.000 1.143 49 T CB -0.233 68.612 68.868 -0.039 0.000 0.866 49 T HN 0.168 8.161 8.240 -0.099 0.188 0.428 50 T N 3.363 117.936 114.554 0.031 0.000 2.737 50 T HA -0.441 3.935 4.350 0.043 0.000 0.269 50 T C 1.540 176.286 174.700 0.076 0.000 1.040 50 T CA 5.110 67.237 62.100 0.045 0.000 1.142 50 T CB -0.850 68.034 68.868 0.025 0.000 0.861 50 T HN -0.260 7.984 8.240 0.006 0.000 0.456 51 Q N 1.195 121.060 119.800 0.107 0.000 2.049 51 Q HA -0.265 4.127 4.340 0.087 0.000 0.198 51 Q C 2.112 178.230 176.000 0.197 0.000 0.971 51 Q CA 3.292 59.179 55.803 0.139 0.000 0.833 51 Q CB -0.166 28.670 28.738 0.162 0.000 0.896 51 Q HN -0.656 7.656 8.270 0.090 0.012 0.434 52 Y N -0.084 120.214 120.300 -0.004 0.000 2.256 52 Y HA -0.388 4.149 4.550 -0.022 0.000 0.288 52 Y C 2.253 178.166 175.900 0.022 0.000 1.155 52 Y CA 2.167 60.265 58.100 -0.004 0.000 1.203 52 Y CB -0.852 37.605 38.460 -0.006 0.000 0.980 52 Y HN -0.443 8.104 8.280 0.445 0.000 0.530 53 A N -0.855 122.080 122.820 0.192 0.000 1.859 53 A HA -0.456 3.967 4.320 0.171 0.000 0.217 53 A C 2.009 179.668 177.584 0.125 0.000 1.198 53 A CA 3.470 55.593 52.037 0.144 0.000 0.629 53 A CB -0.981 18.079 19.000 0.101 0.000 0.830 53 A HN 0.556 8.804 8.150 0.193 0.019 0.446 54 S N -1.902 113.847 115.700 0.081 0.000 2.362 54 S HA -0.179 4.322 4.470 0.051 0.000 0.221 54 S C 1.829 176.471 174.600 0.071 0.000 1.032 54 S CA 3.315 61.551 58.200 0.061 0.000 0.973 54 S CB -0.041 63.175 63.200 0.027 0.000 0.849 54 S HN -0.811 7.545 8.310 0.077 0.000 0.465 55 L N 2.197 123.434 121.223 0.023 0.000 1.971 55 L HA -0.346 3.980 4.340 -0.023 0.000 0.215 55 L C 1.938 178.772 176.870 -0.061 0.000 1.072 55 L CA 3.596 58.408 54.840 -0.046 0.000 0.758 55 L CB -0.458 41.517 42.059 -0.141 0.000 0.889 55 L HN 0.522 8.772 8.230 0.034 0.000 0.433 56 M N -4.512 115.036 119.600 -0.087 0.000 2.067 56 M HA -0.399 4.003 4.480 -0.130 0.000 0.260 56 M C 2.310 178.538 176.300 -0.121 0.000 1.069 56 M CA 2.611 57.853 55.300 -0.096 0.000 1.117 56 M CB -1.685 30.874 32.600 -0.068 0.000 1.334 56 M HN 0.085 8.211 8.290 -0.073 0.120 0.407 57 H N 0.152 119.119 119.070 -0.172 0.000 2.390 57 H HA -0.358 3.738 4.556 -0.767 0.000 0.298 57 H C 2.526 177.723 175.328 -0.218 0.000 1.106 57 H CA 3.727 59.614 56.048 -0.268 0.000 1.297 57 H CB 0.116 29.917 29.762 0.065 0.000 1.375 57 H HN -0.492 7.859 8.280 0.119 0.000 0.509 58 S N -1.882 113.862 115.700 0.074 0.000 2.436 58 S HA -0.267 4.258 4.470 0.091 0.000 0.228 58 S C 1.863 176.467 174.600 0.007 0.000 1.014 58 S CA 1.897 60.135 58.200 0.064 0.000 0.950 58 S CB -0.077 63.180 63.200 0.094 0.000 0.784 58 S HN 0.177 8.448 8.310 0.114 0.108 0.504 59 F N 4.332 124.162 119.950 -0.200 0.000 2.046 59 F HA -0.312 4.132 4.527 -0.139 0.000 0.297 59 F C 1.099 176.766 175.800 -0.221 0.000 1.123 59 F CA 2.606 60.489 58.000 -0.195 0.000 1.199 59 F CB 0.051 38.925 39.000 -0.210 0.000 0.972 59 F HN -0.425 7.759 8.300 0.070 0.159 0.474 60 I N -3.075 117.263 120.570 -0.386 0.000 2.493 60 I HA -0.475 3.407 4.170 -0.480 0.000 0.254 60 I C 1.811 177.749 176.117 -0.299 0.000 1.160 60 I CA 3.341 64.374 61.300 -0.445 0.000 1.445 60 I CB -0.336 37.340 38.000 -0.540 0.000 1.086 60 I HN -0.579 7.409 8.210 -0.369 0.000 0.433 61 L N -0.204 120.858 121.223 -0.270 0.000 2.109 61 L HA -0.289 3.992 4.340 -0.097 0.000 0.207 61 L C 1.765 178.577 176.870 -0.097 0.000 1.086 61 L CA 3.110 57.868 54.840 -0.136 0.000 0.760 61 L CB -0.568 41.439 42.059 -0.086 0.000 0.910 61 L HN -0.654 7.254 8.230 -0.324 0.127 0.437 62 K N -0.369 119.965 120.400 -0.109 0.000 2.021 62 K HA -0.223 4.068 4.320 -0.049 0.000 0.205 62 K C 2.283 178.805 176.600 -0.129 0.000 1.047 62 K CA 2.279 58.516 56.287 -0.083 0.000 0.943 62 K CB -0.323 32.153 32.500 -0.040 0.000 0.725 62 K HN 0.172 8.246 8.250 -0.125 0.101 0.439 63 A N -1.922 120.755 122.820 -0.238 0.000 1.978 63 A HA -0.258 3.942 4.320 -0.200 0.000 0.220 63 A C 1.576 179.055 177.584 -0.174 0.000 1.170 63 A CA 2.952 54.832 52.037 -0.261 0.000 0.636 63 A CB -0.662 18.050 19.000 -0.480 0.000 0.810 63 A HN 0.020 7.979 8.150 -0.318 0.000 0.448 64 R N -1.654 118.752 120.500 -0.156 0.000 2.082 64 R HA -0.389 3.894 4.340 -0.094 0.000 0.234 64 R C 1.940 178.200 176.300 -0.066 0.000 1.136 64 R CA 3.574 59.616 56.100 -0.097 0.000 0.935 64 R CB -0.318 29.939 30.300 -0.073 0.000 0.842 64 R HN -0.368 7.770 8.270 -0.185 0.021 0.430 65 S N -3.287 112.379 115.700 -0.057 0.000 2.419 65 S HA -0.245 4.207 4.470 -0.029 0.000 0.235 65 S C 1.454 176.031 174.600 -0.039 0.000 1.019 65 S CA 2.781 60.958 58.200 -0.038 0.000 0.982 65 S CB -0.200 62.983 63.200 -0.028 0.000 0.789 65 S HN -0.528 7.744 8.310 -0.064 0.000 0.490 66 T N 2.334 116.857 114.554 -0.053 0.000 2.894 66 T HA -0.170 4.159 4.350 -0.035 0.000 0.258 66 T C 1.780 176.454 174.700 -0.044 0.000 1.043 66 T CA 4.140 66.212 62.100 -0.047 0.000 1.141 66 T CB 0.379 69.213 68.868 -0.057 0.000 0.873 66 T HN -0.788 7.262 8.240 -0.070 0.148 0.449 67 V N 3.341 123.221 119.914 -0.055 0.000 2.453 67 V HA -0.572 3.523 4.120 -0.043 0.000 0.252 67 V C 1.304 177.379 176.094 -0.032 0.000 1.068 67 V CA 4.381 66.654 62.300 -0.046 0.000 1.070 67 V CB -0.462 31.330 31.823 -0.052 0.000 0.664 67 V HN 0.454 8.422 8.190 -0.071 0.179 0.461 68 R N -3.764 116.718 120.500 -0.030 0.000 2.159 68 R HA -0.319 4.009 4.340 -0.020 0.000 0.237 68 R C 1.066 177.355 176.300 -0.018 0.000 1.131 68 R CA 2.255 58.342 56.100 -0.022 0.000 0.982 68 R CB -0.998 29.290 30.300 -0.020 0.000 0.868 68 R HN -0.774 7.455 8.270 -0.035 0.020 0.453 69 D N -2.755 117.633 120.400 -0.020 0.000 2.249 69 D HA -0.054 4.578 4.640 -0.014 0.000 0.205 69 D C 2.018 178.309 176.300 -0.015 0.000 0.962 69 D CA 1.839 55.829 54.000 -0.016 0.000 0.860 69 D CB 0.642 41.433 40.800 -0.016 0.000 0.955 69 D HN -0.263 7.923 8.370 -0.024 0.171 0.505 70 I N -1.792 118.768 120.570 -0.018 0.000 2.454 70 I HA -0.351 3.810 4.170 -0.015 0.000 0.254 70 I C 0.466 176.575 176.117 -0.013 0.000 1.156 70 I CA 2.006 63.296 61.300 -0.016 0.000 1.433 70 I CB 0.421 38.410 38.000 -0.019 0.000 1.082 70 I HN -0.449 7.599 8.210 -0.022 0.149 0.432 71 D N -5.260 115.132 120.400 -0.013 0.000 2.742 71 D HA 0.273 4.907 4.640 -0.010 0.000 0.262 71 D C -2.378 173.916 176.300 -0.011 0.000 1.240 71 D CA -1.384 52.609 54.000 -0.011 0.000 0.752 71 D CB 2.060 42.853 40.800 -0.011 0.000 1.290 71 D HN -0.850 7.479 8.370 -0.015 0.031 0.420 72 P HA -0.070 4.345 4.420 -0.009 0.000 0.215 72 P C -0.256 177.039 177.300 -0.009 0.000 1.157 72 P CA 1.414 64.509 63.100 -0.008 0.000 0.859 72 P CB 0.759 32.455 31.700 -0.007 0.000 0.786 73 Q N 0.032 119.827 119.800 -0.008 0.000 2.506 73 Q HA 0.115 4.451 4.340 -0.008 0.000 0.242 73 Q C -1.104 174.890 176.000 -0.009 0.000 1.060 73 Q CA -0.484 55.314 55.803 -0.008 0.000 0.826 73 Q CB -0.255 28.479 28.738 -0.007 0.000 1.169 73 Q HN 0.040 8.305 8.270 -0.008 0.000 0.521 74 N N 2.727 121.421 118.700 -0.010 0.000 2.571 74 N HA 0.331 5.066 4.740 -0.009 0.000 0.273 74 N C -2.145 173.359 175.510 -0.010 0.000 1.340 74 N CA -0.461 52.583 53.050 -0.010 0.000 0.789 74 N CB 2.859 41.338 38.487 -0.013 0.000 1.514 74 N HN 0.228 8.602 8.380 -0.010 0.000 0.499 75 D N 0.083 120.478 120.400 -0.008 0.000 2.736 75 D HA 0.198 4.832 4.640 -0.011 0.000 0.223 75 D C -0.997 175.303 176.300 -0.001 0.000 1.231 75 D CA -0.236 53.761 54.000 -0.006 0.000 0.818 75 D CB 2.621 43.419 40.800 -0.003 0.000 1.587 75 D HN 0.062 8.428 8.370 -0.006 0.000 0.463 76 L N 0.372 121.593 121.223 -0.003 0.000 2.289 76 L HA 0.302 4.649 4.340 0.010 0.000 0.285 76 L C -0.114 176.773 176.870 0.028 0.000 1.049 76 L CA -0.098 54.745 54.840 0.005 0.000 0.804 76 L CB 0.480 42.526 42.059 -0.022 0.000 1.195 76 L HN 0.260 8.486 8.230 -0.007 0.000 0.428 77 T N 2.358 116.954 114.554 0.070 0.000 3.684 77 T HA -0.021 4.357 4.350 0.047 0.000 0.317 77 T C -1.323 173.505 174.700 0.214 0.000 0.922 77 T CA 0.094 62.254 62.100 0.100 0.000 0.999 77 T CB 0.432 69.365 68.868 0.108 0.000 1.204 77 T HN 0.190 8.483 8.240 0.088 0.000 0.534 78 F N 0.125 120.073 119.950 -0.003 0.000 2.662 78 F HA 0.146 4.687 4.527 0.024 0.000 0.319 78 F C -2.108 173.689 175.800 -0.004 0.000 1.079 78 F CA 0.373 58.377 58.000 0.008 0.000 1.062 78 F CB 2.220 41.225 39.000 0.009 0.000 1.299 78 F HN -0.726 7.652 8.300 0.130 0.000 0.487 79 L N 6.144 127.439 121.223 0.121 0.000 2.620 79 L HA 0.305 4.732 4.340 0.146 0.000 0.261 79 L C -2.216 174.777 176.870 0.205 0.000 0.978 79 L CA 0.289 55.207 54.840 0.131 0.000 0.897 79 L CB 2.937 44.989 42.059 -0.011 0.000 1.207 79 L HN 0.292 8.473 8.230 -0.082 0.000 0.425 80 R N 4.569 125.217 120.500 0.246 0.000 2.732 80 R HA 0.327 4.766 4.340 0.165 0.000 0.278 80 R C -0.729 175.675 176.300 0.172 0.000 0.976 80 R CA -1.187 55.034 56.100 0.202 0.000 0.963 80 R CB 2.122 32.553 30.300 0.219 0.000 1.150 80 R HN 0.011 8.429 8.270 0.247 0.000 0.478 81 I N -2.629 118.000 120.570 0.098 0.000 2.603 81 I HA 0.177 4.394 4.170 0.078 0.000 0.276 81 I C -0.869 175.256 176.117 0.013 0.000 1.133 81 I CA -1.089 60.240 61.300 0.048 0.000 1.070 81 I CB 1.113 39.089 38.000 -0.040 0.000 1.215 81 I HN 0.271 8.526 8.210 0.075 0.000 0.487 82 R N 5.947 126.465 120.500 0.030 0.000 2.457 82 R HA -0.055 4.299 4.340 0.023 0.000 0.335 82 R C -0.636 175.667 176.300 0.005 0.000 1.003 82 R CA 0.707 56.820 56.100 0.021 0.000 1.003 82 R CB 0.166 30.482 30.300 0.027 0.000 0.950 82 R HN 0.324 8.620 8.270 0.045 0.000 0.428 83 S N 5.310 121.008 115.700 -0.003 0.000 2.690 83 S HA 0.138 4.600 4.470 -0.014 0.000 0.285 83 S C -0.483 174.117 174.600 0.000 0.000 1.135 83 S CA -1.250 56.944 58.200 -0.010 0.000 1.020 83 S CB 1.755 64.942 63.200 -0.021 0.000 1.159 83 S HN 0.069 8.380 8.310 0.002 0.000 0.534 84 K N -0.415 119.984 120.400 -0.001 0.000 2.262 84 K HA 0.009 4.332 4.320 0.004 0.000 0.200 84 K C 0.575 177.179 176.600 0.007 0.000 1.049 84 K CA 1.681 57.970 56.287 0.003 0.000 0.979 84 K CB 0.120 32.620 32.500 0.001 0.000 0.773 84 K HN 0.222 8.469 8.250 -0.006 0.000 0.474 85 K N -1.978 118.428 120.400 0.009 0.000 2.078 85 K HA -0.039 4.288 4.320 0.012 0.000 0.203 85 K C -1.026 175.584 176.600 0.018 0.000 1.043 85 K CA 0.928 57.223 56.287 0.015 0.000 0.960 85 K CB 0.786 33.298 32.500 0.021 0.000 0.761 85 K HN -0.022 8.232 8.250 0.007 0.000 0.448 86 N N -5.453 113.260 118.700 0.022 0.000 3.127 86 N HA 0.022 4.776 4.740 0.023 0.000 0.239 86 N C -2.539 172.988 175.510 0.028 0.000 1.407 86 N CA -0.421 52.645 53.050 0.027 0.000 0.891 86 N CB 2.679 41.186 38.487 0.033 0.000 1.447 86 N HN -0.715 7.677 8.380 0.021 0.000 0.507 87 E N -1.739 118.481 120.200 0.033 0.000 2.227 87 E HA 0.325 4.688 4.350 0.023 0.000 0.282 87 E C -1.005 175.621 176.600 0.043 0.000 1.015 87 E CA -0.902 55.518 56.400 0.035 0.000 0.823 87 E CB 1.262 30.988 29.700 0.044 0.000 1.081 87 E HN 0.086 8.466 8.360 0.034 0.000 0.396 88 I N 4.942 125.530 120.570 0.030 0.000 2.405 88 I HA 0.401 4.814 4.170 0.060 -0.208 0.280 88 I C -0.355 175.778 176.117 0.028 0.000 1.027 88 I CA -1.147 60.175 61.300 0.036 0.000 1.161 88 I CB 0.761 38.774 38.000 0.022 0.000 1.300 88 I HN -0.003 8.212 8.210 0.008 0.000 0.463 89 M N 7.899 127.523 119.600 0.039 0.000 2.200 89 M HA 0.029 4.533 4.480 0.039 0.000 0.355 89 M C -1.344 174.941 176.300 -0.025 0.000 1.283 89 M CA 0.790 56.098 55.300 0.013 0.000 1.124 89 M CB 0.772 33.377 32.600 0.008 0.000 1.625 89 M HN 0.593 8.912 8.290 0.048 0.000 0.463 90 V N 4.130 124.014 119.914 -0.050 0.000 2.777 90 V HA 0.890 5.239 4.120 -0.028 -0.246 0.306 90 V C -2.217 173.817 176.094 -0.099 0.000 1.112 90 V CA -1.281 60.996 62.300 -0.039 0.000 0.917 90 V CB 3.992 35.828 31.823 0.020 0.000 1.018 90 V HN -0.081 8.086 8.190 -0.038 0.000 0.426 91 A N 4.496 127.265 122.820 -0.084 0.000 2.606 91 A HA 0.552 4.835 4.320 -0.061 0.000 0.293 91 A C -3.651 174.003 177.584 0.116 0.000 1.082 91 A CA -2.506 49.485 52.037 -0.077 0.000 0.685 91 A CB 2.323 21.148 19.000 -0.293 0.000 1.284 91 A HN -0.103 8.036 8.150 -0.017 0.000 0.408 92 P HA 0.043 4.652 4.420 0.314 0.000 0.271 92 P C -1.622 175.598 177.300 -0.132 0.000 1.226 92 P CA -0.387 62.797 63.100 0.140 0.000 0.765 92 P CB 0.332 32.101 31.700 0.114 0.000 0.835 93 D N 3.701 123.877 120.400 -0.375 0.000 2.595 93 D HA 0.169 4.590 4.640 -0.365 0.000 0.268 93 D C 1.223 177.191 176.300 -0.554 0.000 1.181 93 D CA -2.480 51.179 54.000 -0.568 0.000 1.085 93 D CB 3.450 43.555 40.800 -1.159 0.000 1.186 93 D HN -0.179 7.886 8.370 -0.509 0.000 0.621 94 K N -1.479 118.577 120.400 -0.574 0.000 2.020 94 K HA -0.213 3.987 4.320 -0.200 0.000 0.212 94 K C 0.132 176.574 176.600 -0.263 0.000 1.050 94 K CA 2.285 58.396 56.287 -0.294 0.000 0.929 94 K CB 0.146 32.576 32.500 -0.116 0.000 0.714 94 K HN 0.056 7.886 8.250 -0.701 0.000 0.443 95 D N -8.963 111.251 120.400 -0.310 0.000 2.640 95 D HA 0.021 4.532 4.640 -0.216 0.000 0.282 95 D C -2.544 173.695 176.300 -0.101 0.000 1.558 95 D CA -0.289 53.621 54.000 -0.150 0.000 0.820 95 D CB 0.932 41.738 40.800 0.010 0.000 1.243 95 D HN -0.185 7.854 8.370 -0.552 0.000 0.456 96 Y N -6.555 113.588 120.300 -0.263 0.000 2.677 96 Y HA 0.494 4.961 4.550 -0.249 -0.066 0.334 96 Y C -2.815 172.881 175.900 -0.339 0.000 1.154 96 Y CA -2.167 55.788 58.100 -0.243 0.000 1.070 96 Y CB 2.159 40.573 38.460 -0.077 0.000 1.294 96 Y HN -0.817 6.933 8.280 -0.884 0.000 0.475 97 F N -1.213 118.860 119.950 0.205 0.000 2.403 97 F HA 0.421 4.940 4.527 -0.013 0.000 0.355 97 F C -0.633 175.261 175.800 0.156 0.000 1.119 97 F CA -1.852 56.206 58.000 0.097 0.000 1.007 97 F CB 1.632 40.684 39.000 0.087 0.000 1.194 97 F HN 0.718 9.105 8.300 0.329 0.111 0.443 98 L N 4.394 125.805 121.223 0.313 0.000 2.380 98 L HA 0.189 4.677 4.340 0.247 0.000 0.273 98 L C -1.704 175.253 176.870 0.145 0.000 1.138 98 L CA 0.288 55.261 54.840 0.222 0.000 0.832 98 L CB 1.916 44.073 42.059 0.162 0.000 1.124 98 L HN -0.210 8.166 8.230 0.243 0.000 0.454 99 I N 4.536 125.181 120.570 0.126 0.000 2.476 99 I HA 0.532 4.960 4.170 0.077 -0.212 0.281 99 I C -1.185 174.982 176.117 0.084 0.000 1.040 99 I CA -0.919 60.443 61.300 0.103 0.000 1.094 99 I CB 2.181 40.267 38.000 0.143 0.000 1.219 99 I HN 0.078 8.366 8.210 0.131 0.000 0.450 100 V N 8.459 128.410 119.914 0.061 0.000 2.334 100 V HA 0.235 4.388 4.120 0.055 0.000 0.281 100 V C -1.680 174.450 176.094 0.061 0.000 1.016 100 V CA -0.675 61.657 62.300 0.055 0.000 0.832 100 V CB 1.328 33.177 31.823 0.044 0.000 0.999 100 V HN 0.830 9.047 8.190 0.045 0.000 0.439 101 I N 7.626 128.233 120.570 0.062 0.000 2.377 101 I HA 0.626 5.027 4.170 0.072 -0.188 0.293 101 I C -1.227 174.915 176.117 0.043 0.000 0.987 101 I CA -1.130 60.209 61.300 0.065 0.000 1.185 101 I CB 1.527 39.575 38.000 0.079 0.000 1.341 101 I HN 0.248 8.491 8.210 0.054 0.000 0.455 102 Q N 4.422 124.247 119.800 0.042 0.000 2.804 102 Q HA 0.502 5.049 4.340 0.025 -0.192 0.302 102 Q C -1.927 174.092 176.000 0.031 0.000 0.885 102 Q CA -1.649 54.173 55.803 0.032 0.000 0.759 102 Q CB 2.831 31.589 28.738 0.033 0.000 1.465 102 Q HN 0.518 8.816 8.270 0.048 0.000 0.432 103 N N 1.603 120.317 118.700 0.025 0.000 2.273 103 N HA -0.058 4.694 4.740 0.021 0.000 0.227 103 N C -0.920 174.605 175.510 0.026 0.000 1.292 103 N CA 0.846 53.909 53.050 0.022 0.000 0.875 103 N CB -0.257 38.241 38.487 0.018 0.000 1.105 103 N HN -0.191 8.097 8.380 0.022 0.105 0.434 104 P HA 0.087 4.525 4.420 0.029 0.000 0.272 104 P C -0.765 176.550 177.300 0.025 0.000 1.223 104 P CA 0.142 63.257 63.100 0.025 0.000 0.784 104 P CB 0.542 32.254 31.700 0.020 0.000 0.923 105 T N -2.739 111.832 114.554 0.028 0.000 3.018 105 T HA -0.002 4.362 4.350 0.023 0.000 0.246 105 T C 0.652 175.365 174.700 0.021 0.000 1.026 105 T CA 0.245 62.360 62.100 0.026 0.000 1.081 105 T CB -0.053 68.835 68.868 0.033 0.000 0.970 105 T HN -0.387 7.872 8.240 0.031 0.000 0.475 106 E N 0.000 120.213 120.200 0.021 0.000 2.725 106 E HA 0.000 4.359 4.350 0.015 0.000 0.291 106 E CA 0.000 56.410 56.400 0.016 0.000 0.976 106 E CB 0.000 29.710 29.700 0.017 0.000 0.812 106 E HN 0.000 8.375 8.360 0.025 0.000 0.440