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 2jm9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDETGKELVL ALYDYQEKSP AEVTMKKGDI LTLLNSTNKD WWKVEVNDRQ DATA SEQUENCE GFVPAAYVKK LD 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 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N 1.120 121.515 120.400 -0.008 0.000 2.530 2 D HA 0.234 4.868 4.640 -0.009 0.000 0.282 2 D C -0.774 175.521 176.300 -0.008 0.000 1.204 2 D CA -0.502 53.492 54.000 -0.010 0.000 1.093 2 D CB 0.998 41.789 40.800 -0.015 0.000 1.154 2 D HN -0.322 8.421 8.370 -0.008 -0.378 0.593 3 E N -0.655 119.539 120.200 -0.010 0.000 2.197 3 E HA 0.207 4.553 4.350 -0.006 0.000 0.281 3 E C 0.548 177.142 176.600 -0.010 0.000 0.995 3 E CA -0.378 56.017 56.400 -0.009 0.000 0.808 3 E CB 1.263 30.958 29.700 -0.010 0.000 1.093 3 E HN 0.166 8.518 8.360 -0.013 0.000 0.394 4 T N 2.957 117.508 114.554 -0.006 0.000 4.099 4 T HA 0.113 4.459 4.350 -0.006 0.000 0.223 4 T C -0.308 174.388 174.700 -0.007 0.000 0.968 4 T CA -0.580 61.517 62.100 -0.005 0.000 0.966 4 T CB -1.046 67.823 68.868 0.000 0.000 1.328 4 T HN 0.445 8.682 8.240 -0.005 0.000 0.783 5 G N 1.286 110.078 108.800 -0.012 0.000 3.345 5 G HA2 0.204 4.157 3.960 -0.012 0.000 0.202 5 G HA3 0.204 4.155 3.960 -0.016 0.000 0.202 5 G C -1.536 173.350 174.900 -0.023 0.000 1.740 5 G CA -0.622 44.469 45.100 -0.015 0.000 0.806 5 G HN -0.250 7.929 8.290 -0.014 0.102 0.718 6 K N -2.259 118.123 120.400 -0.030 0.000 2.975 6 K HA -0.358 3.934 4.320 -0.046 0.000 0.257 6 K C -1.778 174.789 176.600 -0.056 0.000 1.005 6 K CA 0.687 56.947 56.287 -0.045 0.000 0.738 6 K CB -1.313 31.158 32.500 -0.048 0.000 1.236 6 K HN 0.055 8.289 8.250 -0.027 0.000 0.483 7 E N -6.448 113.725 120.200 -0.045 0.000 7.319 7 E HA -0.265 4.066 4.350 -0.032 0.000 0.251 7 E C -1.600 174.982 176.600 -0.030 0.000 0.944 7 E CA 0.487 56.859 56.400 -0.046 0.000 1.530 7 E CB -0.739 28.910 29.700 -0.084 0.000 0.918 7 E HN -0.088 8.222 8.360 -0.034 0.030 0.271 8 L N 1.029 122.248 121.223 -0.006 0.000 2.399 8 L HA 0.589 5.084 4.340 0.013 -0.147 0.265 8 L C 0.076 176.971 176.870 0.042 0.000 1.089 8 L CA -0.810 54.039 54.840 0.014 0.000 0.802 8 L CB 1.494 43.561 42.059 0.013 0.000 1.180 8 L HN -0.035 8.192 8.230 -0.006 0.000 0.454 9 V N -6.010 113.943 119.914 0.065 0.000 3.078 9 V HA 0.906 5.307 4.120 0.099 -0.223 0.311 9 V C -2.158 173.977 176.094 0.068 0.000 1.138 9 V CA -3.093 59.268 62.300 0.101 0.000 1.007 9 V CB 3.664 35.603 31.823 0.193 0.000 1.045 9 V HN 0.853 9.076 8.190 0.055 0.000 0.432 10 L N 1.911 123.164 121.223 0.050 0.000 2.309 10 L HA 0.652 5.139 4.340 0.019 -0.136 0.282 10 L C -1.709 175.160 176.870 -0.003 0.000 1.036 10 L CA -2.226 52.622 54.840 0.013 0.000 0.806 10 L CB 3.856 45.906 42.059 -0.015 0.000 1.220 10 L HN 0.700 8.855 8.230 0.059 0.111 0.429 11 A N 5.311 128.131 122.820 0.001 0.000 2.376 11 A HA 0.284 4.736 4.320 0.017 -0.122 0.298 11 A C -0.369 177.149 177.584 -0.110 0.000 1.271 11 A CA -0.943 51.093 52.037 -0.001 0.000 0.926 11 A CB 0.113 19.151 19.000 0.063 0.000 1.141 11 A HN 0.538 8.695 8.150 0.012 0.000 0.539 12 L N 5.557 126.606 121.223 -0.289 0.000 2.109 12 L HA -0.150 3.930 4.340 -0.433 0.000 0.207 12 L C -0.139 176.301 176.870 -0.717 0.000 1.086 12 L CA 2.806 57.251 54.840 -0.659 0.000 0.760 12 L CB 0.404 41.755 42.059 -1.180 0.000 0.910 12 L HN 0.731 8.816 8.230 -0.242 0.000 0.437 13 Y N -5.486 114.816 120.300 0.004 0.000 2.665 13 Y HA 0.135 4.685 4.550 -0.000 0.000 0.336 13 Y C -1.646 174.368 175.900 0.191 0.000 1.085 13 Y CA -2.497 55.620 58.100 0.028 0.000 1.096 13 Y CB 2.896 41.250 38.460 -0.176 0.000 1.301 13 Y HN -0.800 7.390 8.280 -0.150 0.000 0.493 14 D N 0.313 120.930 120.400 0.362 0.000 2.295 14 D HA -0.086 4.846 4.640 0.254 -0.140 0.248 14 D C -1.396 175.147 176.300 0.405 0.000 1.154 14 D CA 0.144 54.321 54.000 0.296 0.000 0.857 14 D CB 0.812 41.721 40.800 0.182 0.000 1.117 14 D HN -0.081 8.489 8.370 0.333 0.000 0.468 15 Y N 8.116 128.538 120.300 0.204 0.000 2.425 15 Y HA 0.232 4.855 4.550 0.121 0.000 0.344 15 Y C -2.517 173.422 175.900 0.065 0.000 0.969 15 Y CA -1.032 57.135 58.100 0.112 0.000 1.052 15 Y CB 3.754 42.215 38.460 0.002 0.000 1.215 15 Y HN 0.884 9.255 8.280 0.334 0.109 0.451 16 Q N 7.009 126.351 119.800 -0.764 0.000 2.322 16 Q HA 0.142 4.263 4.340 -0.365 0.000 0.265 16 Q C -0.916 174.537 176.000 -0.913 0.000 0.985 16 Q CA -2.394 53.051 55.803 -0.596 0.000 0.849 16 Q CB 1.776 30.347 28.738 -0.279 0.000 1.274 16 Q HN 0.244 8.057 8.270 -0.762 0.000 0.449 17 E N 5.984 125.890 120.200 -0.490 0.000 2.437 17 E HA -0.196 4.040 4.350 -0.189 0.000 0.263 17 E C -1.030 175.480 176.600 -0.150 0.000 1.030 17 E CA 0.566 56.826 56.400 -0.233 0.000 0.934 17 E CB 0.702 30.373 29.700 -0.048 0.000 0.943 17 E HN 0.109 8.285 8.360 -0.306 0.000 0.444 18 K N 2.107 122.486 120.400 -0.034 0.000 2.286 18 K HA 0.103 4.399 4.320 -0.039 0.000 0.203 18 K C 0.162 176.756 176.600 -0.011 0.000 1.078 18 K CA 0.616 56.895 56.287 -0.013 0.000 0.957 18 K CB 1.214 33.740 32.500 0.043 0.000 1.018 18 K HN 0.199 8.650 8.250 0.043 -0.175 0.484 19 S N -0.554 115.143 115.700 -0.006 0.000 2.677 19 S HA 0.545 5.005 4.470 -0.015 0.000 0.304 19 S C -1.721 172.881 174.600 0.003 0.000 1.108 19 S CA -2.545 55.646 58.200 -0.015 0.000 0.944 19 S CB 0.113 63.288 63.200 -0.042 0.000 1.127 19 S HN -0.233 8.455 8.310 0.010 -0.372 0.511 20 P HA -0.008 4.424 4.420 0.020 0.000 0.231 20 P C -1.018 176.308 177.300 0.042 0.000 1.158 20 P CA 1.434 64.545 63.100 0.018 0.000 0.763 20 P CB 0.127 31.833 31.700 0.010 0.000 0.805 21 A N -6.337 116.508 122.820 0.042 0.000 2.132 21 A HA 0.016 4.414 4.320 0.131 0.000 0.213 21 A C -0.416 177.285 177.584 0.195 0.000 1.154 21 A CA 0.547 52.648 52.037 0.105 0.000 0.753 21 A CB 0.454 19.465 19.000 0.019 0.000 0.826 21 A HN -0.097 7.965 8.150 0.010 0.094 0.469 22 E N -2.493 117.792 120.200 0.142 0.000 2.232 22 E HA 0.612 5.399 4.350 0.313 -0.249 0.264 22 E C -1.036 175.671 176.600 0.177 0.000 0.973 22 E CA -1.205 55.333 56.400 0.229 0.000 0.849 22 E CB 3.292 33.161 29.700 0.283 0.000 1.198 22 E HN -0.395 7.851 8.360 0.084 0.164 0.407 23 V N -5.977 114.072 119.914 0.226 0.000 2.914 23 V HA 0.473 4.786 4.120 0.095 -0.136 0.314 23 V C -0.561 175.638 176.094 0.175 0.000 1.084 23 V CA -2.787 59.604 62.300 0.151 0.000 0.963 23 V CB 2.200 34.094 31.823 0.118 0.000 1.025 23 V HN -0.265 8.118 8.190 0.322 0.000 0.432 24 T N 5.567 120.170 114.554 0.082 0.000 2.832 24 T HA 0.142 4.637 4.350 0.009 -0.139 0.296 24 T C -0.669 174.101 174.700 0.118 0.000 0.968 24 T CA 1.456 63.588 62.100 0.053 0.000 1.107 24 T CB 0.784 69.647 68.868 -0.009 0.000 0.916 24 T HN -0.280 8.140 8.240 0.056 -0.147 0.517 25 M N 3.900 123.609 119.600 0.181 0.000 2.591 25 M HA 0.559 5.114 4.480 0.125 0.000 0.306 25 M C -2.119 174.280 176.300 0.165 0.000 1.190 25 M CA -1.130 54.273 55.300 0.172 0.000 0.889 25 M CB 4.415 37.139 32.600 0.207 0.000 1.728 25 M HN 0.296 8.721 8.290 0.224 0.000 0.458 26 K N -0.042 120.431 120.400 0.122 0.000 2.328 26 K HA 0.436 4.840 4.320 0.139 0.000 0.246 26 K C -1.658 174.996 176.600 0.089 0.000 0.955 26 K CA -1.923 54.429 56.287 0.109 0.000 0.817 26 K CB 2.755 35.300 32.500 0.075 0.000 1.208 26 K HN 0.364 9.007 8.250 0.102 -0.333 0.432 27 K N 3.271 123.720 120.400 0.082 0.000 2.453 27 K HA -0.427 4.150 4.320 0.012 -0.249 0.280 27 K C 1.369 177.980 176.600 0.019 0.000 1.045 27 K CA 0.930 57.237 56.287 0.034 0.000 1.059 27 K CB -1.023 31.494 32.500 0.028 0.000 0.901 27 K HN 0.424 8.735 8.250 0.102 0.000 0.475 28 G N 6.726 115.528 108.800 0.004 0.000 2.184 28 G HA2 -0.385 3.572 3.960 -0.006 0.000 0.206 28 G HA3 -0.385 3.581 3.960 0.009 0.000 0.206 28 G C -0.956 173.954 174.900 0.016 0.000 0.995 28 G CA -0.405 44.698 45.100 0.005 0.000 0.651 28 G HN 0.389 8.673 8.290 -0.010 0.000 0.511 29 D N 1.963 122.380 120.400 0.028 0.000 2.255 29 D HA 0.169 4.827 4.640 0.031 0.000 0.249 29 D C -1.156 175.165 176.300 0.034 0.000 1.078 29 D CA -0.061 53.961 54.000 0.037 0.000 0.896 29 D CB 1.265 42.098 40.800 0.055 0.000 1.194 29 D HN -0.187 8.148 8.370 0.033 0.056 0.429 30 I N 3.023 123.612 120.570 0.031 0.000 2.307 30 I HA 0.361 4.730 4.170 0.032 -0.180 0.289 30 I C -0.513 175.626 176.117 0.037 0.000 1.021 30 I CA -1.028 60.290 61.300 0.031 0.000 1.224 30 I CB 0.361 38.373 38.000 0.021 0.000 1.376 30 I HN 0.351 8.578 8.210 0.028 0.000 0.470 31 L N 7.858 129.111 121.223 0.050 0.000 2.360 31 L HA 0.388 4.756 4.340 0.046 0.000 0.271 31 L C -0.245 176.649 176.870 0.041 0.000 1.057 31 L CA -1.807 53.066 54.840 0.055 0.000 0.803 31 L CB 1.937 44.047 42.059 0.084 0.000 1.207 31 L HN 0.814 9.078 8.230 0.055 0.000 0.445 32 T N 4.219 118.787 114.554 0.024 0.000 2.767 32 T HA 0.174 4.525 4.350 0.002 0.000 0.284 32 T C -1.016 173.676 174.700 -0.014 0.000 0.973 32 T CA 0.190 62.291 62.100 0.002 0.000 0.996 32 T CB 0.615 69.477 68.868 -0.009 0.000 0.927 32 T HN 0.011 8.265 8.240 0.023 0.000 0.456 33 L N 7.075 128.277 121.223 -0.035 0.000 2.361 33 L HA -0.194 4.227 4.340 -0.057 -0.115 0.278 33 L C -0.220 176.587 176.870 -0.104 0.000 1.113 33 L CA 0.864 55.654 54.840 -0.084 0.000 0.849 33 L CB -0.031 41.929 42.059 -0.165 0.000 1.155 33 L HN 0.483 8.692 8.230 -0.034 0.000 0.452 34 L N 5.622 126.776 121.223 -0.115 0.000 2.388 34 L HA 0.115 4.398 4.340 -0.094 0.000 0.209 34 L C -0.094 176.700 176.870 -0.127 0.000 1.061 34 L CA 0.891 55.662 54.840 -0.115 0.000 0.834 34 L CB 1.247 43.230 42.059 -0.127 0.000 1.029 34 L HN 1.081 9.138 8.230 -0.114 0.104 0.473 35 N N -2.244 116.364 118.700 -0.153 0.000 2.537 35 N HA 0.154 4.814 4.740 -0.133 0.000 0.281 35 N C -1.902 173.495 175.510 -0.187 0.000 1.097 35 N CA 0.314 53.286 53.050 -0.129 0.000 0.964 35 N CB 2.253 40.712 38.487 -0.047 0.000 1.588 35 N HN -0.578 7.704 8.380 -0.162 0.000 0.511 36 S N 4.576 120.072 115.700 -0.339 0.000 2.941 36 S HA 0.408 4.429 4.470 -0.748 0.000 0.251 36 S C -0.003 174.414 174.600 -0.305 0.000 1.029 36 S CA 0.143 57.895 58.200 -0.748 0.000 1.062 36 S CB 0.549 62.847 63.200 -1.503 0.000 0.977 36 S HN 0.320 8.466 8.310 -0.273 0.000 0.552 37 T N 3.466 117.988 114.554 -0.053 0.000 3.113 37 T HA -0.198 4.161 4.350 0.015 0.000 0.256 37 T C -0.238 174.557 174.700 0.158 0.000 1.131 37 T CA 1.735 63.861 62.100 0.043 0.000 1.074 37 T CB 0.223 69.113 68.868 0.037 0.000 0.944 37 T HN -0.028 8.532 8.240 -0.033 -0.340 0.516 38 N N 0.860 119.722 118.700 0.270 0.000 2.487 38 N HA -0.028 4.856 4.740 0.240 0.000 0.292 38 N C 0.301 176.066 175.510 0.425 0.000 1.108 38 N CA -0.802 52.449 53.050 0.334 0.000 0.956 38 N CB 1.573 40.302 38.487 0.404 0.000 1.176 38 N HN -0.158 8.318 8.380 0.271 0.067 0.484 39 K N 2.920 123.474 120.400 0.256 0.000 2.314 39 K HA -0.052 4.423 4.320 0.258 0.000 0.198 39 K C -0.014 176.572 176.600 -0.022 0.000 1.045 39 K CA 1.801 58.184 56.287 0.160 0.000 0.988 39 K CB 0.336 32.886 32.500 0.085 0.000 0.783 39 K HN 0.443 8.815 8.250 0.203 0.000 0.484 40 D N -2.579 117.802 120.400 -0.031 0.000 2.431 40 D HA 0.150 4.564 4.640 -0.376 0.000 0.227 40 D C -1.210 174.768 176.300 -0.536 0.000 1.030 40 D CA 1.757 55.558 54.000 -0.332 0.000 0.897 40 D CB 2.157 42.755 40.800 -0.336 0.000 1.058 40 D HN -0.018 8.762 8.370 0.118 -0.339 0.500 41 W N -0.944 120.406 121.300 0.084 0.000 2.683 41 W HA 0.296 5.182 4.660 0.086 -0.174 0.329 41 W C -0.706 176.133 176.519 0.534 0.000 1.037 41 W CA -1.146 56.322 57.345 0.205 0.000 1.232 41 W CB 2.647 32.211 29.460 0.174 0.000 1.390 41 W HN -0.899 7.671 8.180 0.316 -0.201 0.465 42 W N 3.990 125.508 121.300 0.365 0.000 2.471 42 W HA 0.401 5.312 4.660 0.219 -0.120 0.318 42 W C -0.644 175.944 176.519 0.115 0.000 1.034 42 W CA -3.214 54.258 57.345 0.212 0.000 1.224 42 W CB 2.141 31.658 29.460 0.095 0.000 1.335 42 W HN 1.169 9.670 8.180 0.536 0.000 0.452 43 K N 5.470 125.908 120.400 0.063 0.000 2.312 43 K HA 0.356 4.489 4.320 -0.580 -0.161 0.287 43 K C -1.339 175.163 176.600 -0.164 0.000 1.062 43 K CA 0.299 56.339 56.287 -0.412 0.000 0.934 43 K CB 1.013 33.041 32.500 -0.787 0.000 1.027 43 K HN 0.901 9.214 8.250 0.105 0.000 0.478 44 V N 0.534 120.383 119.914 -0.107 0.000 3.160 44 V HA 1.140 5.424 4.120 -0.045 -0.191 0.310 44 V C -2.346 173.729 176.094 -0.033 0.000 1.181 44 V CA -3.612 58.670 62.300 -0.029 0.000 1.047 44 V CB 4.342 36.201 31.823 0.060 0.000 1.068 44 V HN 1.099 9.208 8.190 -0.136 0.000 0.441 45 E N 0.618 120.810 120.200 -0.012 0.000 2.199 45 E HA 0.746 5.334 4.350 -0.004 -0.241 0.265 45 E C -0.849 175.761 176.600 0.017 0.000 0.882 45 E CA -2.457 53.940 56.400 -0.004 0.000 0.759 45 E CB 2.941 32.632 29.700 -0.015 0.000 1.148 45 E HN -0.053 8.302 8.360 -0.008 0.000 0.412 46 V N 6.439 126.370 119.914 0.027 0.000 2.328 46 V HA 0.406 4.546 4.120 0.033 0.000 0.278 46 V C 0.210 176.318 176.094 0.024 0.000 1.021 46 V CA -2.264 60.056 62.300 0.033 0.000 0.838 46 V CB -0.999 30.853 31.823 0.048 0.000 0.999 46 V HN 0.466 8.577 8.190 0.028 0.096 0.447 47 N N 5.608 124.319 118.700 0.018 0.000 2.119 47 N HA -0.504 4.243 4.740 0.011 0.000 0.218 47 N C -0.647 174.869 175.510 0.009 0.000 0.582 47 N CA 3.339 56.397 53.050 0.013 0.000 3.971 47 N CB -1.542 36.954 38.487 0.015 0.000 0.769 47 N HN 0.778 9.169 8.380 0.019 0.000 0.281 48 D N -1.907 118.499 120.400 0.010 0.000 2.249 48 D HA 0.167 5.038 4.640 0.002 -0.230 0.371 48 D C -0.969 175.335 176.300 0.006 0.000 1.055 48 D CA 0.228 54.231 54.000 0.006 0.000 0.897 48 D CB 2.407 43.211 40.800 0.006 0.000 1.466 48 D HN 0.198 8.486 8.370 0.014 0.091 0.516 49 R N 0.940 121.447 120.500 0.012 0.000 2.210 49 R HA 0.225 4.572 4.340 0.012 0.000 0.338 49 R C -0.754 175.553 176.300 0.011 0.000 1.062 49 R CA -1.625 54.484 56.100 0.015 0.000 0.902 49 R CB -0.820 29.496 30.300 0.026 0.000 1.050 49 R HN 0.137 8.310 8.270 0.016 0.107 0.461 50 Q N 4.815 124.614 119.800 -0.003 0.000 2.274 50 Q HA 0.579 5.102 4.340 -0.034 -0.202 0.256 50 Q C -0.019 175.965 176.000 -0.026 0.000 0.927 50 Q CA -0.481 55.304 55.803 -0.029 0.000 0.939 50 Q CB 1.677 30.387 28.738 -0.046 0.000 1.201 50 Q HN 0.309 8.578 8.270 -0.001 0.000 0.426 51 G N 1.894 110.664 108.800 -0.049 0.000 2.600 51 G HA2 0.485 4.505 3.960 0.004 0.000 0.293 51 G HA3 0.485 4.496 3.960 0.085 0.000 0.293 51 G C -3.055 171.806 174.900 -0.064 0.000 1.408 51 G CA 0.173 45.272 45.100 -0.003 0.000 0.782 51 G HN 0.826 9.077 8.290 -0.064 0.000 0.482 52 F N -1.270 118.749 119.950 0.115 0.000 2.379 52 F HA 0.460 5.255 4.527 0.213 -0.140 0.332 52 F C -0.131 175.849 175.800 0.299 0.000 1.096 52 F CA 0.431 58.546 58.000 0.192 0.000 1.105 52 F CB 3.008 42.060 39.000 0.087 0.000 1.189 52 F HN 0.498 8.914 8.300 0.395 0.121 0.515 53 V N -5.120 115.092 119.914 0.498 0.000 3.078 53 V HA 0.670 4.895 4.120 0.175 0.000 0.311 53 V C -2.480 173.640 176.094 0.043 0.000 1.138 53 V CA -4.406 58.022 62.300 0.214 0.000 1.007 53 V CB 2.664 34.541 31.823 0.089 0.000 1.045 53 V HN 0.734 9.225 8.190 0.502 0.000 0.432 54 P HA 0.142 4.141 4.420 -1.021 -0.192 0.266 54 P C 0.172 177.219 177.300 -0.422 0.000 1.215 54 P CA 0.025 62.684 63.100 -0.735 0.000 0.763 54 P CB -0.560 30.561 31.700 -0.965 0.000 0.806 55 A N 6.448 128.933 122.820 -0.558 0.000 2.070 55 A HA -0.234 3.502 4.320 -0.973 0.000 0.220 55 A C 1.411 178.637 177.584 -0.597 0.000 1.159 55 A CA 2.809 54.305 52.037 -0.902 0.000 0.656 55 A CB -0.491 17.670 19.000 -1.399 0.000 0.800 55 A HN 0.951 8.609 8.150 -0.603 0.130 0.453 56 A N -3.343 119.285 122.820 -0.321 0.000 2.167 56 A HA -0.177 4.026 4.320 -0.195 0.000 0.214 56 A C -0.296 177.336 177.584 0.080 0.000 1.151 56 A CA 1.615 53.579 52.037 -0.122 0.000 0.735 56 A CB -0.308 18.649 19.000 -0.073 0.000 0.802 56 A HN 0.139 8.035 8.150 -0.353 0.042 0.467 57 Y N -6.587 113.633 120.300 -0.134 0.000 2.449 57 Y HA 0.121 4.888 4.550 0.361 0.000 0.254 57 Y C -1.476 174.350 175.900 -0.123 0.000 1.140 57 Y CA 0.002 58.127 58.100 0.041 0.000 1.272 57 Y CB 1.074 39.549 38.460 0.025 0.000 1.114 57 Y HN -0.450 7.680 8.280 0.087 0.202 0.525 58 V N -2.916 116.971 119.914 -0.044 0.000 2.914 58 V HA 0.856 5.184 4.120 -0.027 -0.225 0.314 58 V C -1.494 174.552 176.094 -0.080 0.000 1.084 58 V CA -2.934 59.342 62.300 -0.039 0.000 0.963 58 V CB 3.589 35.450 31.823 0.063 0.000 1.025 58 V HN -0.865 7.075 8.190 -0.123 0.176 0.432 59 K N 4.032 124.439 120.400 0.012 0.000 2.468 59 K HA 0.313 4.658 4.320 0.041 0.000 0.252 59 K C -1.064 175.616 176.600 0.132 0.000 0.932 59 K CA -2.048 54.266 56.287 0.045 0.000 0.794 59 K CB 3.807 36.292 32.500 -0.026 0.000 1.241 59 K HN 0.431 8.700 8.250 0.031 0.000 0.428 60 K N 6.131 126.647 120.400 0.195 0.000 2.473 60 K HA -0.270 4.146 4.320 0.161 0.000 0.277 60 K C 0.108 176.752 176.600 0.073 0.000 1.052 60 K CA 1.504 57.879 56.287 0.147 0.000 1.114 60 K CB -1.130 31.448 32.500 0.129 0.000 0.869 60 K HN 0.622 9.012 8.250 0.234 0.000 0.481 61 L N 5.370 126.626 121.223 0.055 0.000 2.477 61 L HA -0.047 4.307 4.340 0.024 0.000 0.220 61 L C 0.140 177.022 176.870 0.020 0.000 1.106 61 L CA 0.223 55.081 54.840 0.030 0.000 0.851 61 L CB 0.612 42.685 42.059 0.024 0.000 0.994 61 L HN 0.678 8.840 8.230 0.064 0.106 0.462 62 D N 0.000 120.412 120.400 0.021 0.000 0.000 62 D HA 0.000 4.643 4.640 0.005 0.000 0.000 62 D CA 0.000 54.005 54.000 0.009 0.000 0.000 62 D CB 0.000 40.799 40.800 -0.002 0.000 0.000 62 D HN 0.000 8.340 8.370 0.030 0.048 0.000