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 2l15_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGKMTGIVK WFNADKGFGF ITPDDGSKDV FVHFSAIQND GYKSLDEGQK DATA SEQUENCE VSFTIESGAK GPAAGNVTSL 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 4.489 4.480 0.015 0.000 0.000 1 M C 0.000 176.310 176.300 0.017 0.000 0.000 1 M CA 0.000 55.308 55.300 0.013 0.000 0.000 1 M CB 0.000 32.605 32.600 0.009 0.000 0.000 2 S N 2.862 118.575 115.700 0.022 0.000 2.603 2 S HA 0.172 4.814 4.470 0.032 -0.152 0.268 2 S C -0.155 174.454 174.600 0.016 0.000 1.317 2 S CA -0.562 57.655 58.200 0.028 0.000 1.012 2 S CB 1.272 64.498 63.200 0.043 0.000 0.926 2 S HN 0.045 8.368 8.310 0.022 0.000 0.539 3 G N 0.144 108.950 108.800 0.010 0.000 2.453 3 G HA2 0.331 4.285 3.960 -0.010 0.000 0.323 3 G HA3 0.331 4.283 3.960 -0.014 0.000 0.323 3 G C -2.055 172.824 174.900 -0.036 0.000 1.198 3 G CA -0.799 44.295 45.100 -0.011 0.000 0.959 3 G HN -0.027 8.275 8.290 0.020 0.000 0.482 4 K N 2.246 122.614 120.400 -0.053 0.000 2.249 4 K HA 0.146 4.542 4.320 -0.107 -0.140 0.280 4 K C -0.593 175.915 176.600 -0.152 0.000 1.033 4 K CA 0.354 56.584 56.287 -0.095 0.000 0.946 4 K CB 1.130 33.590 32.500 -0.067 0.000 1.005 4 K HN 0.313 8.540 8.250 -0.039 0.000 0.469 5 M N 4.208 123.637 119.600 -0.284 0.000 2.490 5 M HA 0.323 4.677 4.480 -0.210 0.000 0.286 5 M C -2.396 173.596 176.300 -0.514 0.000 1.185 5 M CA -0.503 54.598 55.300 -0.332 0.000 0.912 5 M CB 4.526 36.945 32.600 -0.301 0.000 1.744 5 M HN 0.675 8.752 8.290 -0.355 0.000 0.494 6 T N -0.408 113.962 114.554 -0.307 0.000 2.952 6 T HA 0.902 5.191 4.350 -0.301 -0.119 0.286 6 T C -0.503 174.127 174.700 -0.117 0.000 1.024 6 T CA -1.967 59.998 62.100 -0.224 0.000 1.029 6 T CB 2.241 71.058 68.868 -0.085 0.000 1.094 6 T HN 0.062 8.182 8.240 -0.199 0.000 0.515 7 G N -1.242 107.587 108.800 0.048 0.000 2.488 7 G HA2 0.661 4.937 3.960 0.086 0.000 0.301 7 G HA3 0.661 4.810 3.960 0.221 -0.057 0.301 7 G C -3.237 171.766 174.900 0.171 0.000 1.339 7 G CA 0.546 45.731 45.100 0.142 0.000 0.803 7 G HN 0.189 8.532 8.290 0.089 0.000 0.482 8 I N -1.080 119.586 120.570 0.160 0.000 2.433 8 I HA 0.433 4.845 4.170 0.120 -0.170 0.292 8 I C -0.180 176.026 176.117 0.148 0.000 1.001 8 I CA -1.455 59.924 61.300 0.133 0.000 1.119 8 I CB 3.710 41.771 38.000 0.102 0.000 1.289 8 I HN 0.586 8.795 8.210 0.161 0.097 0.438 9 V N 7.601 127.587 119.914 0.121 0.000 2.475 9 V HA -0.340 3.861 4.120 0.135 0.000 0.292 9 V C -0.371 175.826 176.094 0.171 0.000 1.003 9 V CA 2.221 64.594 62.300 0.123 0.000 1.120 9 V CB -0.519 31.338 31.823 0.058 0.000 0.937 9 V HN 0.596 8.844 8.190 0.097 0.000 0.476 10 K N 9.871 130.412 120.400 0.234 0.000 2.099 10 K HA 0.012 4.475 4.320 0.237 0.000 0.203 10 K C -0.659 176.205 176.600 0.440 0.000 1.047 10 K CA 1.652 58.111 56.287 0.286 0.000 0.963 10 K CB 1.855 34.520 32.500 0.274 0.000 0.759 10 K HN 0.348 8.743 8.250 0.243 0.000 0.451 11 W N -2.277 119.147 121.300 0.206 0.000 3.800 11 W HA 0.004 4.926 4.660 0.187 -0.150 0.299 11 W C -3.312 173.368 176.519 0.267 0.000 1.231 11 W CA 0.242 57.714 57.345 0.212 0.000 1.232 11 W CB 3.400 32.974 29.460 0.189 0.000 1.291 11 W HN -0.437 8.008 8.180 0.442 0.000 0.514 12 F N 7.830 127.485 119.950 -0.491 0.000 2.612 12 F HA 0.280 4.877 4.527 -0.104 -0.132 0.332 12 F C -2.373 173.162 175.800 -0.441 0.000 1.167 12 F CA -0.711 57.103 58.000 -0.310 0.000 0.970 12 F CB 3.441 42.320 39.000 -0.202 0.000 1.234 12 F HN 0.529 8.751 8.300 -0.755 -0.375 0.453 13 N N 7.206 125.637 118.700 -0.448 0.000 2.469 13 N HA 0.103 4.731 4.740 -0.188 0.000 0.239 13 N C -0.157 175.225 175.510 -0.213 0.000 1.053 13 N CA -1.851 51.068 53.050 -0.218 0.000 0.937 13 N CB 0.586 39.082 38.487 0.015 0.000 1.163 13 N HN 0.491 8.577 8.380 -0.491 0.000 0.509 14 A N 6.862 129.698 122.820 0.027 0.000 2.024 14 A HA -0.290 4.221 4.320 0.318 0.000 0.220 14 A C 1.345 178.939 177.584 0.017 0.000 1.164 14 A CA 2.606 54.747 52.037 0.174 0.000 0.643 14 A CB -0.250 18.918 19.000 0.281 0.000 0.806 14 A HN 0.484 8.661 8.150 0.045 0.000 0.451 15 D N -2.517 117.861 120.400 -0.036 0.000 2.221 15 D HA -0.172 4.434 4.640 -0.057 0.000 0.204 15 D C 1.487 177.707 176.300 -0.134 0.000 0.982 15 D CA 2.464 56.427 54.000 -0.062 0.000 0.857 15 D CB -0.103 40.681 40.800 -0.026 0.000 0.934 15 D HN -0.457 8.061 8.370 -0.023 -0.162 0.475 16 K N -4.574 115.701 120.400 -0.208 0.000 2.391 16 K HA 0.220 4.334 4.320 -0.343 0.000 0.197 16 K C 0.765 176.950 176.600 -0.691 0.000 1.087 16 K CA -0.377 55.677 56.287 -0.389 0.000 1.012 16 K CB 1.813 34.151 32.500 -0.270 0.000 0.925 16 K HN -0.365 7.635 8.250 -0.184 0.139 0.547 17 G N -0.867 107.646 108.800 -0.479 0.000 2.148 17 G HA2 -0.332 3.585 3.960 -0.071 0.000 0.254 17 G HA3 -0.332 3.523 3.960 -0.175 0.000 0.254 17 G C -1.184 173.474 174.900 -0.404 0.000 0.981 17 G CA 0.595 45.511 45.100 -0.307 0.000 0.670 17 G HN 0.213 8.095 8.290 -0.341 0.204 0.528 18 F N -0.118 119.486 119.950 -0.577 0.000 2.508 18 F HA 0.734 5.025 4.527 -0.620 -0.136 0.325 18 F C -1.199 174.063 175.800 -0.897 0.000 1.090 18 F CA -3.484 54.160 58.000 -0.594 0.000 0.945 18 F CB 2.277 41.221 39.000 -0.094 0.000 1.156 18 F HN -0.974 6.939 8.300 -0.566 0.047 0.463 19 G N -0.588 107.849 108.800 -0.604 0.000 2.645 19 G HA2 0.664 4.613 3.960 -0.032 0.000 0.292 19 G HA3 0.664 4.601 3.960 -0.114 -0.045 0.292 19 G C -3.101 171.558 174.900 -0.402 0.000 1.415 19 G CA 0.087 45.017 45.100 -0.284 0.000 0.785 19 G HN 0.600 8.468 8.290 -0.703 0.000 0.483 20 F N -2.530 117.516 119.950 0.160 0.000 2.563 20 F HA 0.833 5.579 4.527 0.067 -0.179 0.316 20 F C -1.112 174.761 175.800 0.123 0.000 1.076 20 F CA -1.455 56.625 58.000 0.133 0.000 0.921 20 F CB 5.070 44.177 39.000 0.179 0.000 1.209 20 F HN 0.680 9.137 8.300 0.429 0.100 0.462 21 I N 0.628 121.349 120.570 0.252 0.000 2.433 21 I HA 0.301 4.598 4.170 0.213 0.000 0.292 21 I C -0.800 175.476 176.117 0.266 0.000 1.001 21 I CA -1.046 60.377 61.300 0.206 0.000 1.119 21 I CB 3.415 41.455 38.000 0.067 0.000 1.289 21 I HN 0.925 9.277 8.210 0.237 0.000 0.438 22 T N 9.627 124.319 114.554 0.230 0.000 2.727 22 T HA 0.608 5.070 4.350 0.187 0.000 0.298 22 T C -2.037 172.772 174.700 0.181 0.000 0.942 22 T CA -1.643 60.570 62.100 0.188 0.000 0.997 22 T CB 0.013 68.965 68.868 0.141 0.000 0.917 22 T HN 0.529 8.896 8.240 0.212 0.000 0.487 23 P HA -0.077 4.536 4.420 0.127 -0.117 0.269 23 P C 0.428 177.770 177.300 0.070 0.000 1.209 23 P CA -0.026 63.144 63.100 0.117 0.000 0.776 23 P CB 0.624 32.377 31.700 0.089 0.000 0.876 24 D N 2.531 122.953 120.400 0.037 0.000 2.310 24 D HA -0.169 4.495 4.640 0.040 0.000 0.212 24 D C 0.652 176.963 176.300 0.019 0.000 0.965 24 D CA 2.478 56.494 54.000 0.027 0.000 0.879 24 D CB -0.493 40.313 40.800 0.009 0.000 0.921 24 D HN 0.388 8.767 8.370 0.015 0.000 0.510 25 D N -2.738 117.670 120.400 0.013 0.000 2.347 25 D HA 0.007 4.651 4.640 0.007 0.000 0.215 25 D C 1.092 177.405 176.300 0.021 0.000 0.976 25 D CA 0.359 54.365 54.000 0.011 0.000 0.884 25 D CB -0.087 40.715 40.800 0.004 0.000 0.915 25 D HN -0.129 8.205 8.370 0.010 0.042 0.526 26 G N -0.767 108.052 108.800 0.033 0.000 2.136 26 G HA2 -0.392 3.594 3.960 0.043 0.000 0.242 26 G HA3 -0.392 3.585 3.960 0.028 0.000 0.242 26 G C -0.465 174.457 174.900 0.037 0.000 0.989 26 G CA 0.339 45.460 45.100 0.035 0.000 0.682 26 G HN -0.089 8.039 8.290 0.040 0.186 0.522 27 S N -0.924 114.802 115.700 0.043 0.000 2.626 27 S HA -0.003 4.487 4.470 0.034 0.000 0.257 27 S C 0.074 174.709 174.600 0.058 0.000 1.288 27 S CA -0.361 57.865 58.200 0.045 0.000 0.980 27 S CB 0.954 64.181 63.200 0.046 0.000 0.975 27 S HN -0.383 7.907 8.310 0.044 0.046 0.577 28 K N 0.026 120.459 120.400 0.055 0.000 2.440 28 K HA -0.174 4.169 4.320 0.038 0.000 0.270 28 K C -0.389 176.271 176.600 0.100 0.000 0.980 28 K CA 0.533 56.854 56.287 0.058 0.000 0.953 28 K CB -0.021 32.507 32.500 0.048 0.000 0.925 28 K HN 0.052 8.330 8.250 0.047 0.000 0.497 29 D N 0.500 120.957 120.400 0.094 0.000 2.455 29 D HA -0.066 4.820 4.640 0.196 -0.129 0.241 29 D C -0.017 176.458 176.300 0.291 0.000 1.138 29 D CA 0.262 54.367 54.000 0.174 0.000 0.877 29 D CB 0.260 41.111 40.800 0.084 0.000 1.187 29 D HN -0.011 8.382 8.370 0.039 0.000 0.451 30 V N 2.186 122.307 119.914 0.344 0.000 2.394 30 V HA -0.017 4.404 4.120 0.309 -0.116 0.282 30 V C -0.766 175.504 176.094 0.294 0.000 1.031 30 V CA -0.965 61.527 62.300 0.319 0.000 0.881 30 V CB 1.590 33.600 31.823 0.313 0.000 0.982 30 V HN 0.589 8.974 8.190 0.324 0.000 0.451 31 F N 10.094 130.091 119.950 0.078 0.000 2.504 31 F HA 0.233 4.460 4.527 -0.721 -0.132 0.369 31 F C -2.159 173.462 175.800 -0.299 0.000 1.082 31 F CA -0.579 57.239 58.000 -0.304 0.000 1.216 31 F CB 1.260 40.075 39.000 -0.309 0.000 1.108 31 F HN 0.416 8.943 8.300 0.378 0.000 0.554 32 V N 7.137 126.431 119.914 -1.033 0.000 2.531 32 V HA 0.485 4.290 4.120 -0.524 0.000 0.301 32 V C -2.614 173.067 176.094 -0.688 0.000 1.034 32 V CA -2.565 59.323 62.300 -0.686 0.000 0.865 32 V CB 3.327 34.930 31.823 -0.367 0.000 0.995 32 V HN 0.701 8.229 8.190 -1.104 0.000 0.424 33 H N 4.325 123.034 119.070 -0.602 0.000 2.544 33 H HA 0.758 5.485 4.556 0.017 -0.161 0.342 33 H C 1.504 176.831 175.328 -0.002 0.000 1.185 33 H CA -3.298 52.648 56.048 -0.169 0.000 1.264 33 H CB 1.828 31.559 29.762 -0.051 0.000 1.607 33 H HN 0.059 8.408 8.280 0.114 0.000 0.550 34 F N -1.035 119.016 119.950 0.169 0.000 2.250 34 F HA -0.291 4.297 4.527 0.101 0.000 0.301 34 F C 1.078 176.754 175.800 -0.208 0.000 1.077 34 F CA 2.886 60.906 58.000 0.034 0.000 1.348 34 F CB -0.808 38.178 39.000 -0.022 0.000 1.040 34 F HN 0.539 9.102 8.300 0.567 0.078 0.509 35 S N 0.719 115.627 115.700 -1.320 0.000 2.447 35 S HA -0.286 3.681 4.470 -0.839 0.000 0.233 35 S C 0.515 174.710 174.600 -0.676 0.000 1.006 35 S CA 2.519 60.049 58.200 -1.117 0.000 0.957 35 S CB -0.390 62.028 63.200 -1.304 0.000 0.773 35 S HN 0.075 7.386 8.310 -1.600 0.039 0.507 36 A N -1.397 121.052 122.820 -0.618 0.000 2.169 36 A HA 0.078 4.274 4.320 -0.207 0.000 0.212 36 A C -0.739 176.741 177.584 -0.173 0.000 1.153 36 A CA 0.201 52.086 52.037 -0.255 0.000 0.756 36 A CB 0.499 19.460 19.000 -0.066 0.000 0.813 36 A HN -0.252 7.293 8.150 -0.742 0.160 0.471 37 I N -1.357 119.097 120.570 -0.193 0.000 2.421 37 I HA -0.034 4.171 4.170 -0.148 -0.124 0.291 37 I C -0.037 176.007 176.117 -0.122 0.000 1.089 37 I CA -0.544 60.661 61.300 -0.158 0.000 1.354 37 I CB -2.069 35.817 38.000 -0.190 0.000 1.413 37 I HN -0.514 7.355 8.210 -0.242 0.196 0.513 38 Q N 5.686 125.432 119.800 -0.089 0.000 2.247 38 Q HA 0.015 4.316 4.340 -0.066 0.000 0.204 38 Q C 0.057 176.024 176.000 -0.055 0.000 0.872 38 Q CA -1.159 54.606 55.803 -0.063 0.000 0.951 38 Q CB 0.579 29.293 28.738 -0.039 0.000 1.099 38 Q HN 0.597 8.819 8.270 -0.081 0.000 0.501 39 N N 0.306 118.964 118.700 -0.070 0.000 2.503 39 N HA -0.061 4.653 4.740 -0.044 0.000 0.267 39 N C -0.397 175.081 175.510 -0.054 0.000 1.214 39 N CA 0.437 53.450 53.050 -0.060 0.000 0.959 39 N CB 0.799 39.241 38.487 -0.076 0.000 1.142 39 N HN -0.411 7.839 8.380 -0.093 0.074 0.455 40 D N 1.778 122.156 120.400 -0.036 0.000 2.382 40 D HA -0.068 4.558 4.640 -0.023 0.000 0.240 40 D C 1.146 177.435 176.300 -0.019 0.000 1.146 40 D CA 1.343 55.329 54.000 -0.024 0.000 0.897 40 D CB 0.329 41.120 40.800 -0.016 0.000 1.197 40 D HN 0.086 8.436 8.370 -0.032 0.000 0.432 41 G N 2.253 111.052 108.800 -0.002 0.000 2.584 41 G HA2 -0.280 3.700 3.960 0.034 0.000 0.229 41 G HA3 -0.280 3.697 3.960 0.028 0.000 0.229 41 G C -1.293 173.635 174.900 0.047 0.000 1.320 41 G CA -0.594 44.522 45.100 0.027 0.000 0.891 41 G HN 0.058 8.346 8.290 -0.002 0.000 0.573 42 Y N 2.853 123.124 120.300 -0.047 0.000 2.620 42 Y HA -0.115 4.411 4.550 -0.041 0.000 0.330 42 Y C -0.140 175.724 175.900 -0.059 0.000 1.186 42 Y CA -0.343 57.726 58.100 -0.051 0.000 1.467 42 Y CB 0.570 38.993 38.460 -0.061 0.000 1.262 42 Y HN 0.079 8.466 8.280 0.178 0.000 0.550 43 K N 10.282 130.289 120.400 -0.655 0.000 2.307 43 K HA -0.042 4.101 4.320 -0.295 0.000 0.285 43 K C -1.216 175.034 176.600 -0.584 0.000 1.073 43 K CA 0.956 56.961 56.287 -0.469 0.000 0.996 43 K CB -1.057 31.317 32.500 -0.209 0.000 0.994 43 K HN 0.186 8.001 8.250 -0.726 0.000 0.452 44 S N 0.544 115.957 115.700 -0.479 0.000 2.636 44 S HA 0.085 3.848 4.470 -1.179 0.000 0.268 44 S C -1.973 172.145 174.600 -0.802 0.000 1.159 44 S CA -0.829 56.945 58.200 -0.709 0.000 0.815 44 S CB 2.116 65.209 63.200 -0.179 0.000 1.130 44 S HN -0.434 7.653 8.310 -0.370 0.000 0.471 45 L N -0.782 119.774 121.223 -1.113 0.000 2.381 45 L HA 0.173 4.263 4.340 -0.417 0.000 0.268 45 L C -1.583 175.102 176.870 -0.309 0.000 0.997 45 L CA -0.712 53.758 54.840 -0.617 0.000 0.818 45 L CB 2.663 44.350 42.059 -0.620 0.000 1.310 45 L HN 0.022 7.288 8.230 -1.607 0.000 0.416 46 D N 2.018 122.315 120.400 -0.172 0.000 2.412 46 D HA 0.202 4.779 4.640 -0.104 0.000 0.224 46 D C -0.678 175.596 176.300 -0.043 0.000 1.093 46 D CA -2.009 51.934 54.000 -0.095 0.000 0.850 46 D CB 1.746 42.506 40.800 -0.066 0.000 1.046 46 D HN 0.253 8.526 8.370 -0.162 0.000 0.507 47 E N 4.751 124.934 120.200 -0.028 0.000 2.653 47 E HA -0.559 4.010 4.350 0.077 -0.172 0.264 47 E C 0.873 177.507 176.600 0.058 0.000 0.949 47 E CA 2.055 58.484 56.400 0.048 0.000 0.953 47 E CB -0.376 29.380 29.700 0.093 0.000 0.925 47 E HN 0.500 8.814 8.360 -0.076 0.000 0.475 48 G N 4.118 112.965 108.800 0.078 0.000 2.234 48 G HA2 -0.533 3.475 3.960 0.079 0.000 0.235 48 G HA3 -0.533 3.464 3.960 0.061 0.000 0.235 48 G C -0.976 173.953 174.900 0.050 0.000 0.997 48 G CA -0.304 44.837 45.100 0.068 0.000 0.623 48 G HN 0.620 8.969 8.290 0.098 0.000 0.514 49 Q N 1.940 121.762 119.800 0.036 0.000 2.288 49 Q HA 0.007 4.361 4.340 0.024 0.000 0.254 49 Q C -0.594 175.431 176.000 0.042 0.000 0.932 49 Q CA -0.479 55.339 55.803 0.024 0.000 0.902 49 Q CB 1.328 30.064 28.738 -0.003 0.000 1.203 49 Q HN -0.141 8.054 8.270 0.031 0.094 0.415 50 K N 6.040 126.465 120.400 0.042 0.000 2.276 50 K HA 0.445 4.992 4.320 0.078 -0.180 0.283 50 K C -0.132 176.506 176.600 0.064 0.000 1.044 50 K CA 0.329 56.651 56.287 0.058 0.000 0.944 50 K CB 0.411 32.937 32.500 0.043 0.000 1.012 50 K HN 0.410 8.680 8.250 0.032 0.000 0.472 51 V N -1.369 118.612 119.914 0.113 0.000 3.141 51 V HA 0.704 5.057 4.120 0.092 -0.178 0.312 51 V C -2.363 173.850 176.094 0.198 0.000 1.157 51 V CA -3.086 59.302 62.300 0.147 0.000 1.041 51 V CB 3.891 35.810 31.823 0.159 0.000 1.071 51 V HN 0.805 9.081 8.190 0.143 0.000 0.441 52 S N -0.341 115.478 115.700 0.199 0.000 2.538 52 S HA 0.734 5.285 4.470 -0.071 -0.124 0.288 52 S C -1.627 173.107 174.600 0.222 0.000 1.108 52 S CA -1.695 56.561 58.200 0.094 0.000 0.971 52 S CB 2.292 65.499 63.200 0.011 0.000 1.041 52 S HN 0.579 8.992 8.310 0.172 0.000 0.483 53 F N 0.783 120.734 119.950 0.002 0.000 2.817 53 F HA 0.984 5.692 4.527 -0.003 -0.183 0.317 53 F C -2.286 173.519 175.800 0.009 0.000 1.168 53 F CA -1.612 56.389 58.000 0.002 0.000 0.911 53 F CB 2.652 41.654 39.000 0.003 0.000 1.337 53 F HN 0.644 8.647 8.300 -0.494 0.000 0.464 54 T N -2.675 111.999 114.554 0.199 0.000 2.907 54 T HA 0.639 5.170 4.350 -0.017 -0.192 0.284 54 T C -0.296 174.539 174.700 0.225 0.000 1.004 54 T CA -1.790 60.372 62.100 0.103 0.000 1.063 54 T CB 1.553 70.468 68.868 0.078 0.000 0.992 54 T HN 0.748 9.154 8.240 0.277 0.000 0.483 55 I N 2.346 122.991 120.570 0.124 0.000 2.389 55 I HA 0.472 4.973 4.170 0.244 -0.185 0.288 55 I C -1.660 174.517 176.117 0.099 0.000 0.999 55 I CA -0.787 60.612 61.300 0.164 0.000 1.129 55 I CB 2.399 40.481 38.000 0.138 0.000 1.288 55 I HN 0.936 9.062 8.210 0.044 0.111 0.444 56 E N 8.346 128.605 120.200 0.098 0.000 2.155 56 E HA 0.385 4.766 4.350 0.052 0.000 0.264 56 E C -1.503 175.132 176.600 0.057 0.000 0.886 56 E CA -1.804 54.634 56.400 0.063 0.000 0.752 56 E CB 3.248 32.979 29.700 0.052 0.000 1.133 56 E HN 0.464 8.896 8.360 0.120 0.000 0.414 57 S N 7.787 123.515 115.700 0.046 0.000 2.405 57 S HA 0.079 4.578 4.470 0.049 0.000 0.291 57 S C -0.190 174.424 174.600 0.022 0.000 1.137 57 S CA 0.032 58.255 58.200 0.039 0.000 1.061 57 S CB -0.416 62.805 63.200 0.034 0.000 1.001 57 S HN 0.572 8.907 8.310 0.041 0.000 0.507 58 G N 6.387 115.195 108.800 0.015 0.000 2.795 58 G HA2 0.214 4.174 3.960 0.001 0.000 0.267 58 G HA3 0.214 4.168 3.960 -0.009 0.000 0.267 58 G C -0.021 174.873 174.900 -0.011 0.000 1.362 58 G CA -0.918 44.181 45.100 -0.002 0.000 1.048 58 G HN 0.033 8.234 8.290 0.021 0.102 0.547 59 A N -0.795 122.012 122.820 -0.022 0.000 2.015 59 A HA -0.150 4.158 4.320 -0.019 0.000 0.219 59 A C 0.978 178.538 177.584 -0.040 0.000 1.163 59 A CA 2.071 54.092 52.037 -0.027 0.000 0.646 59 A CB -0.250 18.732 19.000 -0.029 0.000 0.806 59 A HN 0.278 8.414 8.150 -0.023 0.000 0.448 60 K N -2.375 117.990 120.400 -0.058 0.000 2.404 60 K HA 0.080 4.350 4.320 -0.084 0.000 0.194 60 K C -0.366 176.198 176.600 -0.060 0.000 1.023 60 K CA -0.770 55.464 56.287 -0.089 0.000 1.094 60 K CB 0.083 32.485 32.500 -0.163 0.000 0.841 60 K HN -0.021 8.165 8.250 -0.056 0.030 0.523 61 G N -0.350 108.438 108.800 -0.019 0.000 2.483 61 G HA2 -0.128 3.846 3.960 0.023 0.000 0.521 61 G HA3 -0.128 3.854 3.960 0.036 0.000 0.521 61 G C -2.839 172.092 174.900 0.051 0.000 1.278 61 G CA -0.810 44.304 45.100 0.023 0.000 0.965 61 G HN -0.508 7.561 8.290 -0.020 0.210 0.504 62 P HA 0.005 4.634 4.420 0.093 -0.153 0.271 62 P C -2.075 175.312 177.300 0.146 0.000 1.226 62 P CA -0.383 62.787 63.100 0.117 0.000 0.765 62 P CB 0.062 31.846 31.700 0.140 0.000 0.835 63 A N 4.039 126.928 122.820 0.115 0.000 2.342 63 A HA 0.773 5.348 4.320 0.127 -0.179 0.323 63 A C -1.733 175.903 177.584 0.087 0.000 1.125 63 A CA -2.433 49.660 52.037 0.093 0.000 0.785 63 A CB 3.580 22.604 19.000 0.041 0.000 1.221 63 A HN 0.804 8.891 8.150 0.095 0.119 0.463 64 A N 2.704 125.526 122.820 0.002 0.000 2.327 64 A HA 0.965 5.624 4.320 0.248 -0.190 0.283 64 A C -0.894 176.721 177.584 0.052 0.000 1.127 64 A CA -1.789 50.251 52.037 0.004 0.000 0.810 64 A CB 1.615 20.334 19.000 -0.467 0.000 1.066 64 A HN 0.659 8.651 8.150 -0.092 0.102 0.492 65 G N 0.047 108.932 108.800 0.142 0.000 2.659 65 G HA2 0.185 4.191 3.960 0.076 0.000 0.296 65 G HA3 0.185 4.206 3.960 0.103 0.000 0.296 65 G C -2.259 172.711 174.900 0.118 0.000 1.369 65 G CA -1.324 43.839 45.100 0.106 0.000 0.937 65 G HN 0.288 8.745 8.290 0.279 0.000 0.485 66 N N -0.190 118.544 118.700 0.057 0.000 2.671 66 N HA -0.442 4.306 4.740 0.014 0.000 0.261 66 N C -1.427 174.134 175.510 0.086 0.000 1.053 66 N CA 0.857 53.937 53.050 0.051 0.000 0.732 66 N CB -0.816 37.705 38.487 0.055 0.000 0.887 66 N HN 0.423 8.818 8.380 0.024 0.000 0.546 67 V N 0.317 120.253 119.914 0.037 0.000 2.406 67 V HA 0.214 4.620 4.120 0.178 -0.179 0.272 67 V C -1.074 175.026 176.094 0.011 0.000 1.043 67 V CA -0.048 62.278 62.300 0.042 0.000 0.915 67 V CB 1.052 32.813 31.823 -0.102 0.000 0.988 67 V HN 0.377 8.558 8.190 -0.016 0.000 0.466 68 T N 6.916 121.501 114.554 0.051 0.000 2.900 68 T HA 0.335 4.823 4.350 -0.019 -0.149 0.303 68 T C -1.674 173.043 174.700 0.028 0.000 1.142 68 T CA -1.462 60.647 62.100 0.015 0.000 1.007 68 T CB 2.580 71.456 68.868 0.012 0.000 1.156 68 T HN 0.796 9.109 8.240 0.121 0.000 0.490 69 S N 5.973 121.674 115.700 0.001 0.000 2.558 69 S HA -0.154 4.322 4.470 0.009 0.000 0.288 69 S C -0.489 174.122 174.600 0.018 0.000 1.318 69 S CA 1.691 59.894 58.200 0.006 0.000 1.056 69 S CB 0.370 63.564 63.200 -0.011 0.000 0.853 69 S HN 0.168 8.814 8.310 -0.016 -0.345 0.505 70 L N 0.000 121.238 121.223 0.026 0.000 2.949 70 L HA 0.000 4.350 4.340 0.017 0.000 0.249 70 L CA 0.000 54.852 54.840 0.021 0.000 0.813 70 L CB 0.000 42.075 42.059 0.027 0.000 0.961 70 L HN 0.000 8.155 8.230 0.030 0.093 0.502