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 2kr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP REVTMKKGDI LTLLNSTNKD WWKVEVKATA DATA SEQUENCE NDKTYERQGF VPAAYVKKLD 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 4.473 4.480 -0.011 0.000 0.000 1 M C 0.000 176.293 176.300 -0.012 0.000 0.000 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.000 1 M CB 0.000 32.595 32.600 -0.009 0.000 0.000 2 D N 3.045 123.437 120.400 -0.014 0.000 2.863 2 D HA 0.354 4.985 4.640 -0.015 0.000 0.245 2 D C -0.683 175.606 176.300 -0.017 0.000 1.211 2 D CA 0.282 54.272 54.000 -0.016 0.000 0.888 2 D CB 1.736 42.524 40.800 -0.020 0.000 1.483 2 D HN 0.204 8.566 8.370 -0.014 0.000 0.533 3 E N 0.752 120.943 120.200 -0.016 0.000 2.423 3 E HA 0.127 4.468 4.350 -0.015 0.000 0.198 3 E C -0.634 175.956 176.600 -0.018 0.000 1.038 3 E CA 0.369 56.760 56.400 -0.015 0.000 1.011 3 E CB 0.255 29.948 29.700 -0.011 0.000 1.118 3 E HN 0.279 8.630 8.360 -0.014 0.000 0.451 4 T N -2.310 112.231 114.554 -0.022 0.000 2.864 4 T HA 0.151 4.486 4.350 -0.025 0.000 0.299 4 T C -0.660 174.017 174.700 -0.037 0.000 1.166 4 T CA -0.420 61.664 62.100 -0.027 0.000 1.007 4 T CB 0.957 69.810 68.868 -0.025 0.000 1.219 4 T HN -0.584 7.547 8.240 -0.023 0.095 0.506 5 G N 1.697 110.470 108.800 -0.046 0.000 3.518 5 G HA2 0.061 3.981 3.960 -0.066 0.000 0.273 5 G HA3 0.061 3.976 3.960 -0.075 0.000 0.273 5 G C -0.943 173.913 174.900 -0.073 0.000 1.199 5 G CA -0.130 44.930 45.100 -0.066 0.000 0.899 5 G HN 0.243 8.508 8.290 -0.041 0.000 0.533 6 K N 2.045 122.412 120.400 -0.055 0.000 2.110 6 K HA 0.075 4.359 4.320 -0.059 0.000 0.260 6 K C -0.662 175.906 176.600 -0.053 0.000 1.126 6 K CA -0.768 55.487 56.287 -0.052 0.000 1.005 6 K CB -1.038 31.440 32.500 -0.037 0.000 1.336 6 K HN -0.171 7.951 8.250 -0.046 0.101 0.369 7 E N 2.768 122.926 120.200 -0.069 0.000 2.396 7 E HA 0.196 4.516 4.350 -0.050 0.000 0.251 7 E C -2.430 174.136 176.600 -0.055 0.000 0.949 7 E CA -2.437 53.924 56.400 -0.065 0.000 0.834 7 E CB 2.871 32.519 29.700 -0.086 0.000 1.309 7 E HN -0.062 8.247 8.360 -0.085 0.000 0.405 8 L N -0.885 120.312 121.223 -0.044 0.000 2.362 8 L HA 0.739 5.216 4.340 -0.024 -0.152 0.275 8 L C -1.017 175.842 176.870 -0.018 0.000 0.998 8 L CA -1.264 53.560 54.840 -0.025 0.000 0.820 8 L CB 2.826 44.877 42.059 -0.014 0.000 1.270 8 L HN 0.309 8.927 8.230 -0.044 -0.415 0.415 9 V N -1.642 118.274 119.914 0.003 0.000 2.680 9 V HA 0.463 4.599 4.120 0.025 0.000 0.309 9 V C -2.629 173.496 176.094 0.052 0.000 1.052 9 V CA -2.188 60.132 62.300 0.033 0.000 0.908 9 V CB 3.070 34.932 31.823 0.065 0.000 1.001 9 V HN 0.765 8.958 8.190 0.006 0.000 0.431 10 L N 4.562 125.819 121.223 0.057 0.000 2.322 10 L HA 0.473 4.951 4.340 0.045 -0.111 0.279 10 L C -1.880 175.033 176.870 0.072 0.000 1.036 10 L CA -2.439 52.432 54.840 0.051 0.000 0.807 10 L CB 3.539 45.615 42.059 0.030 0.000 1.226 10 L HN 0.538 8.708 8.230 0.059 0.096 0.433 11 A N 4.548 127.408 122.820 0.066 0.000 2.409 11 A HA 0.246 4.638 4.320 0.120 0.000 0.267 11 A C 0.061 177.671 177.584 0.043 0.000 1.127 11 A CA -0.819 51.268 52.037 0.084 0.000 0.795 11 A CB 0.546 19.597 19.000 0.085 0.000 1.061 11 A HN 0.327 8.403 8.150 0.053 0.106 0.502 12 L N 3.989 125.255 121.223 0.072 0.000 2.062 12 L HA -0.126 4.138 4.340 -0.126 0.000 0.202 12 L C 0.215 176.936 176.870 -0.248 0.000 1.079 12 L CA 2.580 57.379 54.840 -0.068 0.000 0.755 12 L CB 0.599 42.699 42.059 0.068 0.000 0.913 12 L HN -0.283 8.039 8.230 0.154 0.000 0.445 13 Y N -5.599 114.718 120.300 0.028 0.000 2.654 13 Y HA 0.112 4.633 4.550 -0.049 0.000 0.327 13 Y C -1.648 174.180 175.900 -0.119 0.000 1.122 13 Y CA -1.908 56.138 58.100 -0.090 0.000 1.227 13 Y CB 2.282 40.595 38.460 -0.244 0.000 1.370 13 Y HN -0.833 7.679 8.280 0.387 0.000 0.528 14 D N -2.286 118.136 120.400 0.037 0.000 2.249 14 D HA -0.105 4.678 4.640 0.055 -0.111 0.246 14 D C -1.808 174.503 176.300 0.019 0.000 1.114 14 D CA -0.157 53.857 54.000 0.023 0.000 0.854 14 D CB 0.575 41.383 40.800 0.013 0.000 1.132 14 D HN -0.056 8.356 8.370 0.070 0.000 0.461 15 Y N 3.184 123.442 120.300 -0.070 0.000 2.634 15 Y HA 0.289 4.789 4.550 -0.084 0.000 0.340 15 Y C -1.989 173.933 175.900 0.036 0.000 1.058 15 Y CA -1.851 56.232 58.100 -0.029 0.000 1.081 15 Y CB 4.265 42.764 38.460 0.064 0.000 1.295 15 Y HN 0.353 8.614 8.280 0.169 0.121 0.487 16 Q N -0.454 119.103 119.800 -0.405 0.000 2.528 16 Q HA 0.310 4.626 4.340 -0.039 0.000 0.289 16 Q C -1.180 174.736 176.000 -0.141 0.000 1.091 16 Q CA -1.681 54.002 55.803 -0.200 0.000 0.797 16 Q CB 4.874 33.487 28.738 -0.208 0.000 1.466 16 Q HN 0.151 7.641 8.270 -1.300 0.000 0.436 17 E N 0.514 120.704 120.200 -0.016 0.000 1.858 17 E HA -0.183 4.244 4.350 0.127 0.000 0.278 17 E C -0.573 176.026 176.600 -0.001 0.000 1.172 17 E CA 0.392 56.819 56.400 0.045 0.000 1.127 17 E CB -1.729 28.001 29.700 0.050 0.000 1.084 17 E HN 0.298 8.650 8.360 -0.013 0.000 0.455 18 K N 2.135 122.528 120.400 -0.011 0.000 2.283 18 K HA -0.188 4.101 4.320 -0.051 0.000 0.202 18 K C 0.081 176.676 176.600 -0.009 0.000 1.048 18 K CA 1.297 57.574 56.287 -0.018 0.000 0.948 18 K CB 0.244 32.765 32.500 0.036 0.000 0.742 18 K HN 0.136 8.362 8.250 0.021 0.037 0.458 19 S N -3.639 112.058 115.700 -0.005 0.000 2.638 19 S HA 0.418 4.854 4.470 -0.056 0.000 0.302 19 S C -1.623 172.968 174.600 -0.016 0.000 1.096 19 S CA -3.111 55.059 58.200 -0.050 0.000 0.953 19 S CB 1.524 64.639 63.200 -0.142 0.000 1.107 19 S HN -0.643 7.654 8.310 0.040 0.038 0.503 20 P HA 0.155 4.578 4.420 0.006 0.000 0.234 20 P C -0.758 176.555 177.300 0.022 0.000 1.167 20 P CA 1.123 64.221 63.100 -0.004 0.000 0.763 20 P CB 0.391 32.080 31.700 -0.018 0.000 0.835 21 R N -6.082 114.431 120.500 0.022 0.000 2.344 21 R HA 0.077 4.492 4.340 0.125 0.000 0.209 21 R C -0.761 175.672 176.300 0.222 0.000 0.886 21 R CA 0.060 56.225 56.100 0.109 0.000 1.040 21 R CB 0.452 30.771 30.300 0.032 0.000 1.114 21 R HN -0.023 8.158 8.270 -0.023 0.075 0.547 22 E N -0.200 120.091 120.200 0.153 0.000 2.283 22 E HA 0.216 4.919 4.350 0.337 -0.151 0.267 22 E C -0.403 176.312 176.600 0.191 0.000 1.045 22 E CA 0.304 56.844 56.400 0.233 0.000 0.884 22 E CB 2.124 31.961 29.700 0.229 0.000 1.106 22 E HN -0.968 7.313 8.360 0.069 0.120 0.408 23 V N -3.513 116.531 119.914 0.217 0.000 3.166 23 V HA 0.471 4.667 4.120 0.126 0.000 0.317 23 V C 0.158 176.367 176.094 0.193 0.000 1.136 23 V CA -3.755 58.643 62.300 0.164 0.000 1.035 23 V CB 2.043 33.945 31.823 0.131 0.000 1.110 23 V HN 0.235 8.585 8.190 0.267 0.000 0.450 24 T N 3.541 118.177 114.554 0.135 0.000 2.817 24 T HA 0.027 4.468 4.350 0.152 0.000 0.293 24 T C -1.117 173.669 174.700 0.144 0.000 0.964 24 T CA 1.099 63.276 62.100 0.128 0.000 1.085 24 T CB 0.432 69.340 68.868 0.067 0.000 0.921 24 T HN 0.141 8.444 8.240 0.105 0.000 0.502 25 M N 6.082 125.793 119.600 0.184 0.000 2.662 25 M HA 0.344 4.900 4.480 0.126 0.000 0.310 25 M C -2.047 174.325 176.300 0.120 0.000 1.204 25 M CA -1.074 54.322 55.300 0.159 0.000 0.891 25 M CB 4.031 36.752 32.600 0.202 0.000 1.732 25 M HN -0.048 8.262 8.290 0.228 0.117 0.467 26 K N 0.766 121.218 120.400 0.086 0.000 2.468 26 K HA 0.266 4.619 4.320 0.055 0.000 0.252 26 K C -1.887 174.737 176.600 0.040 0.000 0.932 26 K CA -1.839 54.481 56.287 0.055 0.000 0.794 26 K CB 2.789 35.312 32.500 0.038 0.000 1.241 26 K HN 0.368 8.669 8.250 0.085 0.000 0.428 27 K N 5.241 125.651 120.400 0.018 0.000 2.491 27 K HA -0.488 3.903 4.320 -0.011 -0.078 0.279 27 K C 0.669 177.261 176.600 -0.013 0.000 1.026 27 K CA 1.378 57.656 56.287 -0.016 0.000 1.070 27 K CB -1.477 30.983 32.500 -0.067 0.000 0.887 27 K HN 0.615 8.876 8.250 0.018 0.000 0.481 28 G N 4.838 113.631 108.800 -0.012 0.000 2.234 28 G HA2 -0.440 3.513 3.960 -0.013 0.000 0.235 28 G HA3 -0.440 3.514 3.960 -0.010 0.000 0.235 28 G C -0.835 174.070 174.900 0.008 0.000 0.997 28 G CA -0.185 44.911 45.100 -0.007 0.000 0.623 28 G HN 0.874 9.054 8.290 -0.012 0.103 0.514 29 D N 3.141 123.553 120.400 0.021 0.000 2.277 29 D HA 0.211 4.864 4.640 0.022 0.000 0.249 29 D C -0.773 175.549 176.300 0.037 0.000 1.134 29 D CA 0.056 54.074 54.000 0.030 0.000 0.863 29 D CB 0.386 41.209 40.800 0.040 0.000 1.143 29 D HN 0.009 8.309 8.370 0.024 0.084 0.458 30 I N 3.949 124.537 120.570 0.029 0.000 2.336 30 I HA 0.473 4.850 4.170 0.039 -0.184 0.292 30 I C -1.106 175.029 176.117 0.031 0.000 0.991 30 I CA -0.500 60.818 61.300 0.030 0.000 1.227 30 I CB 1.034 39.045 38.000 0.018 0.000 1.366 30 I HN 0.314 8.537 8.210 0.023 0.000 0.466 31 L N 4.866 126.112 121.223 0.038 0.000 2.286 31 L HA 0.635 5.036 4.340 0.027 -0.044 0.265 31 L C -0.499 176.380 176.870 0.015 0.000 1.012 31 L CA -2.886 51.973 54.840 0.032 0.000 0.818 31 L CB 1.912 44.001 42.059 0.050 0.000 1.337 31 L HN 0.791 9.048 8.230 0.046 0.000 0.438 32 T N 2.853 117.410 114.554 0.004 0.000 2.771 32 T HA 0.155 4.618 4.350 -0.018 -0.124 0.291 32 T C -0.727 173.955 174.700 -0.030 0.000 0.954 32 T CA 0.704 62.795 62.100 -0.015 0.000 1.045 32 T CB 0.729 69.588 68.868 -0.016 0.000 0.917 32 T HN 0.248 8.493 8.240 0.008 0.000 0.484 33 L N 6.907 128.098 121.223 -0.053 0.000 2.462 33 L HA -0.194 4.101 4.340 -0.075 0.000 0.272 33 L C -1.815 175.001 176.870 -0.089 0.000 1.166 33 L CA 0.938 55.724 54.840 -0.089 0.000 0.880 33 L CB -0.387 41.584 42.059 -0.146 0.000 1.142 33 L HN 0.757 8.844 8.230 -0.053 0.111 0.473 34 L N 5.247 126.413 121.223 -0.095 0.000 2.586 34 L HA 0.152 4.446 4.340 -0.076 0.000 0.204 34 L C -0.150 176.668 176.870 -0.088 0.000 1.053 34 L CA 0.830 55.615 54.840 -0.092 0.000 0.856 34 L CB 1.741 43.734 42.059 -0.110 0.000 1.192 34 L HN 0.675 8.849 8.230 -0.094 0.000 0.484 35 N N -0.766 117.880 118.700 -0.089 0.000 2.399 35 N HA 0.201 4.928 4.740 -0.021 0.000 0.284 35 N C -1.493 174.006 175.510 -0.018 0.000 1.025 35 N CA -0.024 53.014 53.050 -0.020 0.000 0.885 35 N CB 2.258 40.773 38.487 0.046 0.000 1.339 35 N HN -0.315 7.898 8.380 -0.102 0.106 0.487 36 S N 3.104 118.753 115.700 -0.084 0.000 2.941 36 S HA 0.301 4.527 4.470 -0.406 0.000 0.251 36 S C -0.367 174.261 174.600 0.047 0.000 1.029 36 S CA -0.274 57.769 58.200 -0.262 0.000 1.062 36 S CB 0.111 62.973 63.200 -0.564 0.000 0.977 36 S HN 0.617 8.895 8.310 -0.053 0.000 0.552 37 T N -2.009 112.640 114.554 0.160 0.000 3.235 37 T HA -0.034 4.394 4.350 0.129 0.000 0.251 37 T C -0.102 174.739 174.700 0.236 0.000 1.060 37 T CA -0.068 62.131 62.100 0.166 0.000 0.949 37 T CB 0.012 68.953 68.868 0.121 0.000 1.020 37 T HN -0.468 7.875 8.240 0.171 0.000 0.564 38 N N -0.019 118.909 118.700 0.379 0.000 2.621 38 N HA 0.044 4.918 4.740 0.223 0.000 0.271 38 N C -0.748 174.942 175.510 0.300 0.000 1.181 38 N CA -0.273 52.969 53.050 0.320 0.000 0.805 38 N CB 1.642 40.317 38.487 0.314 0.000 1.351 38 N HN -0.434 8.156 8.380 0.521 0.103 0.539 39 K N 1.331 121.850 120.400 0.199 0.000 2.173 39 K HA -0.315 4.095 4.320 0.150 0.000 0.207 39 K C 0.006 176.368 176.600 -0.397 0.000 1.046 39 K CA 2.227 58.507 56.287 -0.011 0.000 0.929 39 K CB -0.258 32.248 32.500 0.010 0.000 0.720 39 K HN 0.242 8.606 8.250 0.190 0.000 0.453 40 D N -1.514 118.746 120.400 -0.234 0.000 2.081 40 D HA -0.162 4.181 4.640 -0.496 0.000 0.194 40 D C 0.177 176.071 176.300 -0.677 0.000 0.986 40 D CA 2.485 56.254 54.000 -0.385 0.000 0.837 40 D CB 0.229 41.008 40.800 -0.035 0.000 0.985 40 D HN -0.175 8.135 8.370 -0.054 0.027 0.448 41 W N -3.454 117.720 121.300 -0.210 0.000 2.761 41 W HA 0.094 4.779 4.660 -0.233 -0.165 0.340 41 W C -0.608 175.981 176.519 0.117 0.000 1.072 41 W CA -0.742 56.539 57.345 -0.106 0.000 1.215 41 W CB 2.736 32.217 29.460 0.035 0.000 1.420 41 W HN -0.604 7.721 8.180 0.241 0.000 0.519 42 W N 0.957 122.462 121.300 0.342 0.000 2.736 42 W HA 0.343 5.224 4.660 0.232 -0.082 0.335 42 W C -1.025 175.594 176.519 0.166 0.000 1.059 42 W CA -2.894 54.584 57.345 0.221 0.000 1.226 42 W CB 3.678 33.195 29.460 0.096 0.000 1.416 42 W HN 1.062 9.470 8.180 0.379 0.000 0.505 43 K N 3.340 123.849 120.400 0.182 0.000 2.262 43 K HA 0.198 4.402 4.320 -0.387 -0.116 0.282 43 K C -1.273 175.257 176.600 -0.117 0.000 1.066 43 K CA -0.418 55.694 56.287 -0.291 0.000 0.901 43 K CB 1.181 33.223 32.500 -0.763 0.000 1.089 43 K HN 0.497 8.779 8.250 0.228 0.104 0.476 44 V N 1.312 121.191 119.914 -0.058 0.000 3.103 44 V HA 1.063 5.339 4.120 -0.027 -0.172 0.318 44 V C -1.889 174.187 176.094 -0.030 0.000 1.114 44 V CA -3.877 58.416 62.300 -0.012 0.000 1.020 44 V CB 3.717 35.578 31.823 0.063 0.000 1.085 44 V HN 0.654 8.814 8.190 -0.050 0.000 0.446 45 E N -0.037 120.156 120.200 -0.011 0.000 2.210 45 E HA 0.700 5.166 4.350 -0.008 -0.121 0.266 45 E C -0.862 175.749 176.600 0.019 0.000 0.883 45 E CA -1.899 54.499 56.400 -0.004 0.000 0.761 45 E CB 3.037 32.729 29.700 -0.013 0.000 1.156 45 E HN 0.025 8.360 8.360 -0.005 0.022 0.412 46 V N 0.523 120.455 119.914 0.030 0.000 3.204 46 V HA 0.501 4.642 4.120 0.036 0.000 0.316 46 V C -2.364 173.756 176.094 0.044 0.000 1.160 46 V CA -3.451 58.872 62.300 0.040 0.000 1.044 46 V CB 3.337 35.191 31.823 0.052 0.000 1.136 46 V HN 0.937 9.144 8.190 0.029 0.000 0.455 47 K N -0.588 119.839 120.400 0.045 0.000 2.259 47 K HA 0.554 5.058 4.320 0.066 -0.145 0.249 47 K C -1.700 174.940 176.600 0.067 0.000 0.942 47 K CA -1.944 54.374 56.287 0.052 0.000 0.816 47 K CB 2.535 35.051 32.500 0.027 0.000 1.155 47 K HN -0.209 8.066 8.250 0.041 0.000 0.428 48 A N 1.688 124.571 122.820 0.106 0.000 2.326 48 A HA 0.300 4.680 4.320 0.101 0.000 0.303 48 A C -1.832 175.801 177.584 0.081 0.000 1.164 48 A CA -1.196 50.922 52.037 0.136 0.000 0.929 48 A CB 1.455 20.611 19.000 0.260 0.000 1.363 48 A HN 0.389 8.470 8.150 0.130 0.147 0.498 49 T N -1.012 113.602 114.554 0.099 0.000 3.109 49 T HA 0.210 4.652 4.350 -0.049 -0.121 0.311 49 T C -1.819 172.924 174.700 0.073 0.000 1.011 49 T CA -0.560 61.557 62.100 0.028 0.000 1.026 49 T CB 0.601 69.479 68.868 0.016 0.000 1.047 49 T HN -0.088 8.238 8.240 0.143 0.000 0.448 50 A N 7.538 130.372 122.820 0.024 0.000 2.580 50 A HA 0.060 4.420 4.320 0.067 0.000 0.301 50 A C -1.567 176.035 177.584 0.029 0.000 1.054 50 A CA 0.745 52.837 52.037 0.092 0.000 0.751 50 A CB 1.708 20.866 19.000 0.264 0.000 1.275 50 A HN 0.193 8.288 8.150 -0.091 0.000 0.403 51 N N 2.109 120.829 118.700 0.034 0.000 2.727 51 N HA -0.345 4.406 4.740 0.017 0.000 0.249 51 N C -1.024 174.468 175.510 -0.031 0.000 1.048 51 N CA 1.725 54.784 53.050 0.015 0.000 0.714 51 N CB -1.553 36.964 38.487 0.050 0.000 0.959 51 N HN 0.619 9.024 8.380 0.042 0.000 0.544 52 D N -8.927 111.447 120.400 -0.043 0.000 2.911 52 D HA -0.434 4.173 4.640 -0.054 0.000 0.227 52 D C -1.641 174.592 176.300 -0.112 0.000 1.164 52 D CA 1.725 55.688 54.000 -0.061 0.000 0.782 52 D CB -0.858 39.919 40.800 -0.039 0.000 1.094 52 D HN 0.307 8.653 8.370 -0.027 0.008 0.425 53 K N -1.793 118.490 120.400 -0.195 0.000 2.426 53 K HA 0.308 4.478 4.320 -0.250 0.000 0.254 53 K C -1.162 175.114 176.600 -0.539 0.000 0.936 53 K CA -1.075 54.998 56.287 -0.355 0.000 0.801 53 K CB 2.969 35.207 32.500 -0.437 0.000 1.139 53 K HN -0.233 7.739 8.250 -0.175 0.173 0.424 54 T N 3.100 117.425 114.554 -0.382 0.000 2.727 54 T HA 0.381 4.789 4.350 -0.250 -0.209 0.298 54 T C -0.420 174.107 174.700 -0.288 0.000 0.942 54 T CA -0.850 61.082 62.100 -0.281 0.000 0.997 54 T CB 0.487 69.282 68.868 -0.123 0.000 0.917 54 T HN 0.168 8.243 8.240 -0.275 0.000 0.487 55 Y N 6.130 126.433 120.300 0.005 0.000 2.378 55 Y HA 0.030 4.582 4.550 0.004 0.000 0.351 55 Y C 0.079 175.982 175.900 0.005 0.000 1.351 55 Y CA -1.501 56.602 58.100 0.005 0.000 1.616 55 Y CB 1.513 39.977 38.460 0.006 0.000 1.622 55 Y HN 0.152 8.254 8.280 -0.139 0.096 0.568 56 E N -0.798 119.524 120.200 0.203 0.000 2.293 56 E HA 0.611 5.173 4.350 0.086 -0.161 0.270 56 E C -0.975 175.670 176.600 0.075 0.000 0.879 56 E CA -0.996 55.465 56.400 0.102 0.000 0.756 56 E CB 2.876 32.616 29.700 0.068 0.000 1.208 56 E HN 0.178 8.689 8.360 0.251 0.000 0.428 57 R N 2.715 123.247 120.500 0.052 0.000 2.680 57 R HA 0.361 4.716 4.340 0.026 0.000 0.269 57 R C -2.290 174.022 176.300 0.020 0.000 1.026 57 R CA -1.359 54.761 56.100 0.034 0.000 0.889 57 R CB 3.119 33.444 30.300 0.040 0.000 1.241 57 R HN 0.644 8.945 8.270 0.051 0.000 0.463 58 Q N 2.506 122.309 119.800 0.005 0.000 2.215 58 Q HA 0.703 5.140 4.340 -0.028 -0.114 0.256 58 Q C -0.119 175.873 176.000 -0.013 0.000 0.972 58 Q CA -1.100 54.688 55.803 -0.025 0.000 0.889 58 Q CB 1.758 30.462 28.738 -0.056 0.000 1.281 58 Q HN 0.181 8.456 8.270 0.008 0.000 0.456 59 G N -1.629 107.141 108.800 -0.050 0.000 2.655 59 G HA2 0.293 4.400 3.960 0.067 0.000 0.296 59 G HA3 0.293 4.300 3.960 0.078 0.000 0.296 59 G C -2.724 172.170 174.900 -0.011 0.000 1.485 59 G CA 0.176 45.288 45.100 0.021 0.000 0.869 59 G HN 0.563 8.794 8.290 -0.099 0.000 0.540 60 F N 1.053 121.074 119.950 0.118 0.000 2.382 60 F HA 0.335 5.089 4.527 0.188 -0.114 0.331 60 F C -0.461 175.485 175.800 0.243 0.000 1.121 60 F CA 0.940 59.040 58.000 0.166 0.000 1.183 60 F CB 2.674 41.733 39.000 0.099 0.000 1.207 60 F HN 0.108 8.642 8.300 0.391 0.000 0.555 61 V N -8.085 112.149 119.914 0.534 0.000 3.204 61 V HA 0.570 5.017 4.120 0.545 0.000 0.298 61 V C -2.648 173.708 176.094 0.437 0.000 1.328 61 V CA -4.016 58.566 62.300 0.469 0.000 1.035 61 V CB 3.056 35.057 31.823 0.298 0.000 1.095 61 V HN 0.785 9.330 8.190 0.591 0.000 0.442 62 P HA 0.112 3.876 4.420 -1.093 0.000 0.271 62 P C -0.066 176.906 177.300 -0.546 0.000 1.233 62 P CA -0.208 62.499 63.100 -0.654 0.000 0.764 62 P CB -0.271 30.789 31.700 -1.066 0.000 0.825 63 A N 5.665 128.030 122.820 -0.758 0.000 2.172 63 A HA -0.315 3.615 4.320 -0.650 0.000 0.216 63 A C 1.048 178.204 177.584 -0.713 0.000 1.154 63 A CA 2.123 53.595 52.037 -0.943 0.000 0.701 63 A CB -0.626 17.272 19.000 -1.838 0.000 0.789 63 A HN 0.416 8.028 8.150 -0.897 0.000 0.465 64 A N -3.702 118.671 122.820 -0.745 0.000 2.167 64 A HA -0.124 3.883 4.320 -0.522 0.000 0.214 64 A C -0.206 177.035 177.584 -0.572 0.000 1.151 64 A CA 1.563 53.185 52.037 -0.691 0.000 0.735 64 A CB -0.029 18.439 19.000 -0.886 0.000 0.802 64 A HN 0.230 7.779 8.150 -0.890 0.066 0.467 65 Y N -3.268 116.886 120.300 -0.244 0.000 2.699 65 Y HA 0.273 4.887 4.550 0.108 0.000 0.282 65 Y C -1.663 174.251 175.900 0.024 0.000 1.058 65 Y CA -2.657 55.414 58.100 -0.048 0.000 1.194 65 Y CB 0.303 38.691 38.460 -0.120 0.000 1.193 65 Y HN -0.376 7.498 8.280 -0.378 0.179 0.562 66 V N -6.126 113.867 119.914 0.133 0.000 3.188 66 V HA 0.592 4.931 4.120 0.173 -0.115 0.305 66 V C -1.674 174.531 176.094 0.185 0.000 1.232 66 V CA -2.601 59.803 62.300 0.174 0.000 1.043 66 V CB 4.250 36.217 31.823 0.239 0.000 1.068 66 V HN -0.848 7.294 8.190 0.029 0.066 0.439 67 K N 1.809 122.318 120.400 0.181 0.000 2.656 67 K HA 0.273 4.715 4.320 0.203 0.000 0.253 67 K C -1.032 175.638 176.600 0.116 0.000 1.002 67 K CA -1.873 54.507 56.287 0.155 0.000 0.880 67 K CB 3.062 35.620 32.500 0.096 0.000 1.232 67 K HN 0.495 8.842 8.250 0.162 0.000 0.456 68 K N 6.508 126.973 120.400 0.108 0.000 2.485 68 K HA -0.218 4.112 4.320 0.017 0.000 0.277 68 K C -0.664 175.948 176.600 0.020 0.000 0.990 68 K CA 1.555 57.858 56.287 0.028 0.000 0.994 68 K CB 0.021 32.502 32.500 -0.033 0.000 0.906 68 K HN 0.509 8.855 8.250 0.160 0.000 0.488 69 L N 5.855 127.080 121.223 0.004 0.000 2.296 69 L HA 0.001 4.346 4.340 0.009 0.000 0.193 69 L C 0.573 177.439 176.870 -0.007 0.000 1.123 69 L CA 1.263 56.104 54.840 0.003 0.000 0.805 69 L CB 0.698 42.758 42.059 0.002 0.000 1.004 69 L HN 0.457 8.685 8.230 -0.004 0.000 0.478 70 D N 0.000 120.391 120.400 -0.015 0.000 6.856 70 D HA 0.000 4.632 4.640 -0.014 0.000 0.175 70 D CA 0.000 53.988 54.000 -0.019 0.000 0.868 70 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 70 D HN 0.000 8.360 8.370 -0.017 0.000 0.683