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 2kl7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDVNEcLTIP EAcKGEMKcI NHYGGYLcLP RSAAVINDLH GEGPPPPVPP DATA SEQUENCE AQHPNPcPPG YEPDDQDScV D 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 S HA 0.000 4.475 4.470 0.008 0.000 0.000 1 S C 0.000 174.606 174.600 0.009 0.000 0.000 1 S CA 0.000 58.206 58.200 0.010 0.000 0.000 1 S CB 0.000 63.205 63.200 0.008 0.000 0.000 2 D N 3.842 124.247 120.400 0.009 0.000 2.414 2 D HA 0.222 4.868 4.640 0.008 0.000 0.237 2 D C 0.835 177.139 176.300 0.006 0.000 0.975 2 D CA 1.406 55.411 54.000 0.008 0.000 0.917 2 D CB 0.844 41.649 40.800 0.009 0.000 1.061 2 D HN 0.254 8.733 8.370 0.008 -0.104 0.480 3 V N -0.254 119.663 119.914 0.004 0.000 3.650 3 V HA 0.075 4.196 4.120 0.003 0.000 0.271 3 V C -1.153 174.942 176.094 0.002 0.000 1.281 3 V CA 0.326 62.628 62.300 0.003 0.000 1.120 3 V CB 0.364 32.188 31.823 0.002 0.000 0.856 3 V HN -0.446 7.747 8.190 0.005 0.000 0.443 4 N N 1.067 119.768 118.700 0.002 0.000 2.530 4 N HA 0.095 4.835 4.740 -0.000 0.000 0.273 4 N C -1.119 174.392 175.510 0.001 0.000 1.173 4 N CA 0.429 53.480 53.050 0.001 0.000 0.967 4 N CB 0.466 38.953 38.487 0.001 0.000 1.109 4 N HN -0.463 7.937 8.380 0.004 -0.018 0.453 5 E N 0.942 121.142 120.200 0.000 0.000 2.601 5 E HA 0.102 4.453 4.350 0.001 0.000 0.250 5 E C -0.039 176.561 176.600 -0.000 0.000 1.099 5 E CA -1.315 55.085 56.400 0.000 0.000 0.968 5 E CB 1.747 31.447 29.700 -0.000 0.000 1.290 5 E HN 0.005 8.364 8.360 -0.001 0.000 0.505 6 c N -0.269 118.331 118.600 -0.000 0.000 2.399 6 c HA 0.058 4.629 4.570 0.000 0.000 0.348 6 c C 0.449 174.538 174.090 -0.002 0.000 1.318 6 c CA 0.116 56.445 56.329 -0.000 0.000 1.621 6 c CB -2.278 40.232 42.510 0.000 0.000 1.683 6 c HN 0.349 8.579 8.230 0.000 0.000 0.595 7 L N -3.994 117.227 121.223 -0.003 0.000 2.607 7 L HA 0.320 4.657 4.340 -0.005 0.000 0.228 7 L C 0.512 177.378 176.870 -0.008 0.000 1.123 7 L CA -0.815 54.022 54.840 -0.005 0.000 0.890 7 L CB -0.885 41.170 42.059 -0.005 0.000 1.103 7 L HN -0.833 7.257 8.230 -0.003 0.139 0.468 8 T N 1.515 116.065 114.554 -0.008 0.000 2.855 8 T HA -0.187 4.155 4.350 -0.013 0.000 0.314 8 T C -0.199 174.491 174.700 -0.017 0.000 1.077 8 T CA 0.211 62.304 62.100 -0.012 0.000 1.095 8 T CB 0.764 69.626 68.868 -0.009 0.000 0.987 8 T HN -0.753 7.413 8.240 -0.005 0.071 0.546 9 I N 5.218 125.772 120.570 -0.026 0.000 2.396 9 I HA 0.284 4.437 4.170 -0.028 0.000 0.292 9 I C -0.653 175.439 176.117 -0.042 0.000 0.999 9 I CA -3.907 57.371 61.300 -0.035 0.000 1.310 9 I CB -0.588 37.384 38.000 -0.047 0.000 1.404 9 I HN 0.070 8.264 8.210 -0.027 0.000 0.496 10 P HA 0.083 4.492 4.420 -0.018 0.000 0.261 10 P C -0.888 176.373 177.300 -0.065 0.000 1.650 10 P CA -0.204 62.877 63.100 -0.032 0.000 0.846 10 P CB -1.723 29.967 31.700 -0.016 0.000 1.758 11 E N -1.448 118.679 120.200 -0.121 0.000 2.512 11 E HA -0.174 3.982 4.350 -0.323 0.000 0.195 11 E C -0.763 175.683 176.600 -0.258 0.000 1.083 11 E CA 0.145 56.375 56.400 -0.283 0.000 0.873 11 E CB -0.129 29.375 29.700 -0.328 0.000 0.897 11 E HN 0.036 8.215 8.360 -0.099 0.122 0.514 12 A N -1.916 120.886 122.820 -0.029 0.000 2.330 12 A HA 0.231 4.712 4.320 0.269 0.000 0.329 12 A C -1.224 176.438 177.584 0.131 0.000 1.135 12 A CA -1.237 50.871 52.037 0.119 0.000 0.817 12 A CB 2.493 21.540 19.000 0.079 0.000 1.269 12 A HN -0.603 7.444 8.150 -0.032 0.084 0.469 13 c N 0.138 118.832 118.600 0.158 0.000 2.330 13 c HA 0.098 4.727 4.570 0.099 0.000 0.344 13 c C 0.200 174.326 174.090 0.060 0.000 1.273 13 c CA -0.486 55.905 56.329 0.104 0.000 1.879 13 c CB 0.292 42.856 42.510 0.090 0.000 2.376 13 c HN 0.466 8.804 8.230 0.179 0.000 0.534 14 K N 6.353 126.779 120.400 0.044 0.000 2.316 14 K HA -0.098 4.240 4.320 0.031 0.000 0.289 14 K C 0.848 177.462 176.600 0.024 0.000 1.070 14 K CA 1.293 57.599 56.287 0.030 0.000 0.928 14 K CB -0.159 32.355 32.500 0.024 0.000 1.039 14 K HN 0.498 8.775 8.250 0.045 0.000 0.480 15 G N 5.741 114.553 108.800 0.020 0.000 2.217 15 G HA2 -0.393 3.575 3.960 0.013 0.000 0.246 15 G HA3 -0.393 3.574 3.960 0.012 0.000 0.246 15 G C -1.497 173.409 174.900 0.011 0.000 0.990 15 G CA -0.210 44.898 45.100 0.014 0.000 0.627 15 G HN 0.668 8.971 8.290 0.022 0.000 0.522 16 E N -1.038 119.171 120.200 0.014 0.000 2.312 16 E HA 0.385 4.801 4.350 -0.002 -0.067 0.267 16 E C -1.347 175.261 176.600 0.012 0.000 0.894 16 E CA -1.664 54.738 56.400 0.004 0.000 0.773 16 E CB 3.739 33.435 29.700 -0.007 0.000 1.241 16 E HN -0.861 7.422 8.360 0.023 0.091 0.432 17 M N 0.674 120.275 119.600 0.000 0.000 2.314 17 M HA 0.228 4.966 4.480 0.028 -0.241 0.342 17 M C -0.307 175.991 176.300 -0.004 0.000 1.171 17 M CA -0.544 54.762 55.300 0.011 0.000 1.098 17 M CB 2.652 35.259 32.600 0.012 0.000 1.559 17 M HN 0.688 8.870 8.290 -0.012 0.101 0.459 18 K N 4.854 125.273 120.400 0.031 0.000 2.263 18 K HA 0.343 4.807 4.320 0.004 -0.141 0.282 18 K C -1.507 175.107 176.600 0.024 0.000 1.089 18 K CA -0.567 55.752 56.287 0.052 0.000 0.907 18 K CB 0.158 32.747 32.500 0.149 0.000 1.148 18 K HN 0.275 8.551 8.250 0.044 0.000 0.470 19 c N 6.720 125.299 118.600 -0.035 0.000 2.264 19 c HA 0.401 5.123 4.570 0.032 -0.133 0.324 19 c C -0.680 173.466 174.090 0.093 0.000 1.267 19 c CA -0.944 55.389 56.329 0.008 0.000 1.618 19 c CB -0.965 41.517 42.510 -0.046 0.000 2.278 19 c HN 0.748 8.796 8.230 -0.127 0.105 0.499 20 I N 0.554 121.210 120.570 0.144 0.000 2.689 20 I HA 1.072 5.639 4.170 0.312 -0.210 0.299 20 I C -1.826 174.316 176.117 0.041 0.000 1.059 20 I CA -2.421 58.991 61.300 0.186 0.000 1.055 20 I CB 4.098 42.173 38.000 0.125 0.000 1.243 20 I HN 0.556 8.815 8.210 0.081 0.000 0.425 21 N N 1.333 119.988 118.700 -0.074 0.000 2.538 21 N HA 0.434 5.051 4.740 -0.491 -0.171 0.292 21 N C 1.900 177.266 175.510 -0.240 0.000 1.262 21 N CA -1.982 50.842 53.050 -0.377 0.000 0.976 21 N CB 1.317 39.403 38.487 -0.668 0.000 1.161 21 N HN -0.300 8.129 8.380 0.082 0.000 0.598 22 H N -2.588 116.496 119.070 0.023 0.000 2.555 22 H HA -0.008 4.540 4.556 -0.014 0.000 0.269 22 H C 0.521 175.836 175.328 -0.021 0.000 0.988 22 H CA 2.274 58.325 56.048 0.004 0.000 1.178 22 H CB -0.237 29.504 29.762 -0.035 0.000 1.373 22 H HN 0.619 8.896 8.280 -0.006 0.000 0.588 23 Y N -2.425 117.878 120.300 0.005 0.000 2.490 23 Y HA -0.070 4.494 4.550 0.022 0.000 0.285 23 Y C 0.954 176.861 175.900 0.012 0.000 1.117 23 Y CA 0.820 58.925 58.100 0.008 0.000 1.262 23 Y CB 0.634 39.090 38.460 -0.007 0.000 1.043 23 Y HN -0.500 8.135 8.280 0.418 -0.104 0.553 24 G N -3.837 105.054 108.800 0.152 0.000 2.205 24 G HA2 -0.252 3.757 3.960 0.082 0.000 0.180 24 G HA3 -0.252 3.768 3.960 0.100 0.000 0.180 24 G C 0.265 175.257 174.900 0.153 0.000 1.004 24 G CA -0.500 44.668 45.100 0.114 0.000 0.670 24 G HN -0.123 8.350 8.290 0.135 -0.102 0.496 25 G N 0.362 109.273 108.800 0.184 0.000 2.340 25 G HA2 -0.179 3.909 3.960 0.213 0.000 0.245 25 G HA3 -0.179 3.959 3.960 0.296 0.000 0.245 25 G C -2.618 172.471 174.900 0.314 0.000 1.294 25 G CA 0.005 45.255 45.100 0.249 0.000 0.896 25 G HN -0.224 8.485 8.290 0.170 -0.317 0.522 26 Y N 4.652 125.022 120.300 0.117 0.000 2.341 26 Y HA 0.250 4.849 4.550 0.083 0.000 0.337 26 Y C -1.670 174.244 175.900 0.023 0.000 1.014 26 Y CA -0.946 57.195 58.100 0.070 0.000 1.111 26 Y CB 1.893 40.377 38.460 0.039 0.000 1.194 26 Y HN 0.056 8.514 8.280 0.296 0.000 0.462 27 L N 6.739 127.603 121.223 -0.598 0.000 2.424 27 L HA 0.449 4.416 4.340 -0.622 0.000 0.258 27 L C -2.161 174.308 176.870 -0.668 0.000 0.995 27 L CA -1.088 53.379 54.840 -0.622 0.000 0.821 27 L CB 5.042 46.854 42.059 -0.412 0.000 1.383 27 L HN 0.301 8.297 8.230 -0.389 0.000 0.410 28 c N 1.792 120.098 118.600 -0.491 0.000 2.369 28 c HA 1.018 5.698 4.570 -0.235 -0.251 0.322 28 c C -0.419 173.571 174.090 -0.167 0.000 1.258 28 c CA -1.591 54.572 56.329 -0.277 0.000 1.487 28 c CB 1.077 43.470 42.510 -0.195 0.000 2.165 28 c HN 0.354 8.321 8.230 -0.438 0.000 0.483 29 L N 4.683 125.839 121.223 -0.111 0.000 2.333 29 L HA 0.563 4.851 4.340 -0.086 0.000 0.269 29 L C -2.265 174.578 176.870 -0.045 0.000 1.010 29 L CA -3.002 51.791 54.840 -0.078 0.000 0.818 29 L CB 2.554 44.571 42.059 -0.070 0.000 1.306 29 L HN 0.814 8.986 8.230 -0.096 0.000 0.430 30 P HA -0.051 4.358 4.420 -0.018 0.000 0.262 30 P C -0.106 177.187 177.300 -0.012 0.000 1.182 30 P CA 0.228 63.316 63.100 -0.021 0.000 0.761 30 P CB 0.443 32.131 31.700 -0.020 0.000 0.795 31 R N 4.269 124.766 120.500 -0.004 0.000 2.369 31 R HA -0.334 4.009 4.340 0.005 0.000 0.200 31 R C 0.419 176.721 176.300 0.003 0.000 1.046 31 R CA 1.480 57.582 56.100 0.003 0.000 1.057 31 R CB -0.578 29.726 30.300 0.008 0.000 0.888 31 R HN -0.346 7.922 8.270 -0.004 0.000 0.474 32 S N -1.343 114.357 115.700 -0.001 0.000 2.387 32 S HA -0.195 4.275 4.470 0.000 0.000 0.230 32 S C -0.031 174.570 174.600 0.002 0.000 1.035 32 S CA 2.454 60.653 58.200 -0.001 0.000 1.014 32 S CB 0.088 63.285 63.200 -0.004 0.000 0.836 32 S HN -0.169 8.020 8.310 -0.004 0.118 0.466 33 A N 1.763 124.585 122.820 0.003 0.000 2.310 33 A HA 0.091 4.415 4.320 0.007 0.000 0.300 33 A C -1.543 176.050 177.584 0.014 0.000 1.269 33 A CA -0.762 51.280 52.037 0.008 0.000 0.909 33 A CB 0.438 19.443 19.000 0.008 0.000 1.144 33 A HN -0.819 7.326 8.150 0.000 0.005 0.540 34 A N 4.240 127.068 122.820 0.014 0.000 2.331 34 A HA 0.183 4.515 4.320 0.020 0.000 0.283 34 A C 0.025 177.621 177.584 0.021 0.000 1.142 34 A CA -1.091 50.956 52.037 0.016 0.000 0.812 34 A CB 1.096 20.101 19.000 0.009 0.000 1.074 34 A HN 0.184 8.340 8.150 0.010 0.000 0.497 35 V N 0.746 120.680 119.914 0.033 0.000 2.242 35 V HA 0.010 4.160 4.120 0.050 0.000 0.242 35 V C -1.279 174.793 176.094 -0.037 0.000 1.240 35 V CA 0.614 62.937 62.300 0.039 0.000 1.211 35 V CB -2.071 29.833 31.823 0.135 0.000 1.338 35 V HN 0.208 8.421 8.190 0.038 0.000 0.499 36 I N 3.059 123.605 120.570 -0.041 0.000 3.617 36 I HA 0.301 4.421 4.170 -0.083 0.000 0.283 36 I C -1.068 175.009 176.117 -0.067 0.000 1.160 36 I CA -3.075 58.191 61.300 -0.058 0.000 1.084 36 I CB 1.640 39.625 38.000 -0.024 0.000 1.365 36 I HN -0.612 7.566 8.210 -0.014 0.023 0.494 37 N N 0.380 119.052 118.700 -0.046 0.000 2.307 37 N HA -0.224 4.484 4.740 -0.054 0.000 0.230 37 N C -0.400 175.111 175.510 0.001 0.000 1.297 37 N CA 0.805 53.837 53.050 -0.031 0.000 0.884 37 N CB 0.929 39.408 38.487 -0.013 0.000 1.115 37 N HN -0.072 8.286 8.380 -0.037 0.000 0.436 38 D N 0.137 120.545 120.400 0.013 0.000 2.488 38 D HA -0.189 4.475 4.640 0.040 0.000 0.238 38 D C -0.859 175.502 176.300 0.101 0.000 1.138 38 D CA 0.932 54.961 54.000 0.047 0.000 0.873 38 D CB 0.338 41.157 40.800 0.031 0.000 1.183 38 D HN 0.206 8.573 8.370 -0.005 0.000 0.458 39 L N 3.667 124.945 121.223 0.092 0.000 3.029 39 L HA 0.279 4.669 4.340 0.084 0.000 0.231 39 L C 0.269 177.191 176.870 0.086 0.000 1.327 39 L CA -1.134 53.753 54.840 0.079 0.000 1.166 39 L CB -1.676 40.404 42.059 0.035 0.000 1.532 39 L HN 0.095 8.368 8.230 0.072 0.000 0.473 40 H N -1.239 117.833 119.070 0.003 0.000 2.543 40 H HA -0.167 4.393 4.556 0.006 0.000 0.286 40 H C 0.187 175.517 175.328 0.003 0.000 1.037 40 H CA 0.578 56.628 56.048 0.004 0.000 1.250 40 H CB 0.414 30.179 29.762 0.004 0.000 1.373 40 H HN -0.464 8.165 8.280 0.388 -0.116 0.580 41 G N -1.238 107.289 108.800 -0.455 0.000 2.351 41 G HA2 -0.210 3.619 3.960 -0.218 0.000 0.279 41 G HA3 -0.210 3.441 3.960 -0.515 0.000 0.279 41 G C -2.222 172.488 174.900 -0.316 0.000 1.297 41 G CA -0.717 44.136 45.100 -0.412 0.000 0.886 41 G HN -0.571 7.489 8.290 -0.254 0.077 0.493 42 E N -0.297 119.770 120.200 -0.222 0.000 2.446 42 E HA 0.138 4.435 4.350 -0.087 0.000 0.251 42 E C 0.498 177.048 176.600 -0.083 0.000 1.087 42 E CA -0.791 55.541 56.400 -0.114 0.000 0.937 42 E CB 0.645 30.303 29.700 -0.070 0.000 1.254 42 E HN 0.061 8.292 8.360 -0.215 0.000 0.479 43 G N -0.297 108.485 108.800 -0.030 0.000 2.557 43 G HA2 -0.178 3.783 3.960 0.001 0.000 0.292 43 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.292 43 G C -1.869 173.051 174.900 0.034 0.000 1.162 43 G CA -0.418 44.682 45.100 -0.001 0.000 0.964 43 G HN 0.202 8.476 8.290 -0.026 0.000 0.541 44 P HA 0.410 4.868 4.420 0.064 0.000 0.293 44 P C -2.383 175.033 177.300 0.194 0.000 1.300 44 P CA -1.746 61.410 63.100 0.093 0.000 0.792 44 P CB -0.022 31.722 31.700 0.072 0.000 0.925 45 P HA 0.366 4.913 4.420 0.213 0.000 0.279 45 P C -1.656 175.627 177.300 -0.028 0.000 1.239 45 P CA -1.965 61.195 63.100 0.101 0.000 0.789 45 P CB -0.150 31.583 31.700 0.055 0.000 0.933 46 P HA 0.138 4.495 4.420 -0.106 0.000 0.274 46 P C -0.813 176.434 177.300 -0.088 0.000 1.231 46 P CA -1.778 61.227 63.100 -0.158 0.000 0.790 46 P CB -0.230 31.306 31.700 -0.273 0.000 0.951 47 P HA -0.017 4.385 4.420 -0.030 0.000 0.215 47 P C -0.716 176.560 177.300 -0.040 0.000 1.153 47 P CA 1.124 64.201 63.100 -0.038 0.000 0.853 47 P CB 0.214 31.897 31.700 -0.027 0.000 0.788 48 V N 1.992 121.877 119.914 -0.049 0.000 2.293 48 V HA 0.167 4.267 4.120 -0.033 0.000 0.275 48 V C -2.168 173.890 176.094 -0.061 0.000 1.021 48 V CA -2.646 59.628 62.300 -0.043 0.000 0.815 48 V CB 1.243 33.047 31.823 -0.031 0.000 1.025 48 V HN -0.145 8.011 8.190 -0.056 0.000 0.448 49 P HA 0.422 4.864 4.420 -0.102 -0.084 0.276 49 P C -1.546 175.732 177.300 -0.037 0.000 1.243 49 P CA -1.815 61.248 63.100 -0.063 0.000 0.768 49 P CB 0.628 32.301 31.700 -0.045 0.000 0.856 50 P HA -0.047 4.370 4.420 -0.006 0.000 0.242 50 P C -1.355 175.953 177.300 0.014 0.000 1.197 50 P CA 0.415 63.510 63.100 -0.009 0.000 0.765 50 P CB 0.490 32.186 31.700 -0.008 0.000 0.936 51 A N -0.769 122.060 122.820 0.014 0.000 2.547 51 A HA 0.140 4.492 4.320 0.052 0.000 0.279 51 A C -1.068 176.528 177.584 0.020 0.000 1.088 51 A CA -0.493 51.566 52.037 0.036 0.000 0.796 51 A CB 0.774 19.801 19.000 0.045 0.000 1.308 51 A HN -0.656 7.410 8.150 -0.003 0.083 0.415 52 Q N 1.564 121.386 119.800 0.036 0.000 2.230 52 Q HA -0.161 4.139 4.340 -0.065 0.000 0.202 52 Q C 0.073 175.968 176.000 -0.176 0.000 0.963 52 Q CA 1.240 57.026 55.803 -0.028 0.000 0.866 52 Q CB 0.505 29.271 28.738 0.047 0.000 0.931 52 Q HN 0.270 8.581 8.270 0.068 0.000 0.452 53 H N -3.180 115.902 119.070 0.020 0.000 2.609 53 H HA 0.443 5.011 4.556 0.020 0.000 0.344 53 H C -1.439 173.903 175.328 0.025 0.000 1.040 53 H CA -2.600 53.461 56.048 0.022 0.000 1.216 53 H CB 1.708 31.484 29.762 0.023 0.000 1.529 53 H HN -0.423 7.954 8.280 0.190 0.017 0.519 54 P HA -0.201 4.254 4.420 0.058 0.000 0.218 54 P C -0.929 176.417 177.300 0.077 0.000 1.146 54 P CA 0.964 64.106 63.100 0.071 0.000 0.813 54 P CB 0.477 32.207 31.700 0.049 0.000 0.778 55 N N -5.460 113.298 118.700 0.097 0.000 2.681 55 N HA -0.205 4.580 4.740 0.075 0.000 0.259 55 N C -1.656 173.887 175.510 0.055 0.000 1.066 55 N CA -0.081 53.014 53.050 0.075 0.000 0.717 55 N CB -1.206 37.325 38.487 0.073 0.000 0.885 55 N HN -0.023 8.374 8.380 0.134 0.064 0.547 56 P HA -0.084 4.351 4.420 0.025 0.000 0.226 56 P C -0.875 176.435 177.300 0.016 0.000 1.153 56 P CA 0.845 63.961 63.100 0.027 0.000 0.777 56 P CB 0.398 32.110 31.700 0.021 0.000 0.794 57 c N -0.755 117.859 118.600 0.024 0.000 2.435 57 c HA 0.241 4.800 4.570 -0.018 0.000 0.375 57 c C -2.324 171.799 174.090 0.055 0.000 1.281 57 c CA -2.942 53.397 56.329 0.018 0.000 1.963 57 c CB -1.132 41.395 42.510 0.029 0.000 2.490 57 c HN -0.425 7.778 8.230 0.036 0.050 0.557 58 P HA 0.004 4.459 4.420 0.058 0.000 0.259 58 P C -2.106 175.284 177.300 0.149 0.000 1.163 58 P CA -0.934 62.215 63.100 0.083 0.000 0.760 58 P CB -0.098 31.641 31.700 0.065 0.000 0.762 59 P HA -0.280 4.196 4.420 0.093 0.000 0.261 59 P C 0.629 177.994 177.300 0.108 0.000 1.165 59 P CA 1.434 64.593 63.100 0.098 0.000 0.759 59 P CB -0.283 31.460 31.700 0.071 0.000 0.772 60 G N 2.233 111.085 108.800 0.087 0.000 2.349 60 G HA2 -0.314 3.705 3.960 0.099 0.000 0.213 60 G HA3 -0.314 3.627 3.960 -0.031 0.000 0.213 60 G C -1.210 173.590 174.900 -0.168 0.000 1.044 60 G CA -0.160 44.947 45.100 0.012 0.000 0.633 60 G HN 0.216 8.565 8.290 0.098 0.000 0.506 61 Y N 2.826 123.124 120.300 -0.002 0.000 2.504 61 Y HA 0.067 4.631 4.550 -0.078 -0.062 0.339 61 Y C -0.539 175.327 175.900 -0.057 0.000 0.974 61 Y CA -0.508 57.563 58.100 -0.048 0.000 1.232 61 Y CB 0.211 38.647 38.460 -0.041 0.000 1.108 61 Y HN -0.272 8.070 8.280 0.237 0.080 0.509 62 E N 4.075 124.267 120.200 -0.012 0.000 2.266 62 E HA 0.438 4.796 4.350 0.014 0.000 0.277 62 E C -1.985 174.600 176.600 -0.025 0.000 1.018 62 E CA -3.448 52.935 56.400 -0.028 0.000 0.840 62 E CB 0.497 30.142 29.700 -0.092 0.000 1.082 62 E HN 0.469 8.752 8.360 -0.128 0.000 0.395 63 P HA 0.145 4.746 4.420 0.000 -0.181 0.271 63 P C -1.333 175.912 177.300 -0.092 0.000 1.226 63 P CA -0.064 63.018 63.100 -0.030 0.000 0.765 63 P CB 0.193 31.898 31.700 0.009 0.000 0.835 64 D N 4.323 124.700 120.400 -0.038 0.000 2.175 64 D HA 0.070 4.656 4.640 -0.091 0.000 0.248 64 D C -0.711 175.578 176.300 -0.018 0.000 1.047 64 D CA -1.539 52.436 54.000 -0.042 0.000 0.883 64 D CB 2.289 43.094 40.800 0.008 0.000 1.180 64 D HN 0.488 8.858 8.370 0.001 0.000 0.438 65 D N 3.226 123.611 120.400 -0.024 0.000 2.336 65 D HA 0.027 4.698 4.640 0.051 0.000 0.249 65 D C -0.357 175.962 176.300 0.031 0.000 1.213 65 D CA 0.368 54.383 54.000 0.025 0.000 0.870 65 D CB 0.184 41.009 40.800 0.042 0.000 1.076 65 D HN 0.139 8.480 8.370 -0.049 0.000 0.483 66 Q N 3.692 123.517 119.800 0.041 0.000 2.456 66 Q HA 0.096 4.455 4.340 0.032 0.000 0.234 66 Q C -1.030 174.990 176.000 0.033 0.000 1.061 66 Q CA -0.422 55.403 55.803 0.037 0.000 0.896 66 Q CB -0.262 28.503 28.738 0.045 0.000 1.233 66 Q HN 0.241 8.541 8.270 0.050 0.000 0.506 67 D N 4.262 124.677 120.400 0.027 0.000 2.441 67 D HA 0.203 4.857 4.640 0.024 0.000 0.231 67 D C -1.417 174.893 176.300 0.017 0.000 1.073 67 D CA -0.088 53.926 54.000 0.023 0.000 0.850 67 D CB 1.197 42.010 40.800 0.023 0.000 1.062 67 D HN 0.109 8.493 8.370 0.024 0.000 0.524 68 S N 3.176 118.886 115.700 0.016 0.000 2.532 68 S HA 0.432 4.907 4.470 0.009 0.000 0.301 68 S C 0.111 174.717 174.600 0.010 0.000 1.083 68 S CA -1.182 57.025 58.200 0.012 0.000 1.025 68 S CB 1.176 64.383 63.200 0.012 0.000 1.056 68 S HN 0.267 8.588 8.310 0.018 0.000 0.494 69 c N 3.880 122.484 118.600 0.007 0.000 2.791 69 c HA 0.289 4.864 4.570 0.007 0.000 0.270 69 c C -0.878 173.216 174.090 0.006 0.000 1.257 69 c CA -1.165 55.168 56.329 0.006 0.000 1.699 69 c CB -1.938 40.575 42.510 0.005 0.000 1.904 69 c HN 0.579 8.813 8.230 0.006 0.000 0.603 70 V N 0.578 120.495 119.914 0.006 0.000 3.234 70 V HA 0.200 4.323 4.120 0.005 0.000 0.280 70 V C -2.217 173.880 176.094 0.005 0.000 1.580 70 V CA -0.534 61.769 62.300 0.005 0.000 1.032 70 V CB 3.206 35.031 31.823 0.003 0.000 1.203 70 V HN -0.372 7.765 8.190 0.006 0.057 0.459 71 D N 0.000 120.403 120.400 0.005 0.000 0.000 71 D HA 0.000 4.644 4.640 0.006 0.000 0.000 71 D CA 0.000 54.003 54.000 0.005 0.000 0.000 71 D CB 0.000 40.804 40.800 0.006 0.000 0.000 71 D HN 0.000 8.373 8.370 0.005 0.000 0.000