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 1ucs_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKASVVANQL IPINTALTLI MMKAEVVTPM GIPAEEIPKL VGMQVNRAVP DATA SEQUENCE LGTTLMPDMV KNYE 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 N HA 0.000 4.742 4.740 0.003 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.051 53.050 0.002 0.000 0.885 1 N CB 0.000 38.488 38.487 0.001 0.000 1.341 2 K N 3.448 123.849 120.400 0.003 0.000 2.087 2 K HA 0.148 4.470 4.320 0.003 0.000 0.255 2 K C -0.873 175.728 176.600 0.002 0.000 0.988 2 K CA -0.515 55.774 56.287 0.003 0.000 0.915 2 K CB 1.483 33.986 32.500 0.005 0.000 1.043 2 K HN 0.259 8.511 8.250 0.003 0.000 0.457 3 A N 2.560 125.381 122.820 0.002 0.000 2.407 3 A HA -0.027 4.420 4.320 -0.002 -0.128 0.248 3 A C -0.378 177.205 177.584 -0.002 0.000 1.082 3 A CA 0.058 52.094 52.037 -0.001 0.000 0.785 3 A CB 0.801 19.801 19.000 -0.001 0.000 1.020 3 A HN 0.279 8.430 8.150 0.002 0.000 0.489 4 S N 0.099 115.795 115.700 -0.006 0.000 2.664 4 S HA 0.656 5.266 4.470 -0.010 -0.146 0.304 4 S C -0.311 174.280 174.600 -0.016 0.000 1.099 4 S CA -1.371 56.822 58.200 -0.012 0.000 1.003 4 S CB 2.680 65.870 63.200 -0.016 0.000 1.092 4 S HN 0.209 8.515 8.310 -0.007 0.000 0.525 5 V N 2.875 122.773 119.914 -0.026 0.000 2.572 5 V HA 0.086 4.347 4.120 -0.023 -0.155 0.291 5 V C -0.774 175.301 176.094 -0.033 0.000 1.039 5 V CA 0.901 63.182 62.300 -0.032 0.000 1.055 5 V CB -0.773 31.020 31.823 -0.049 0.000 0.969 5 V HN 0.252 8.424 8.190 -0.030 0.000 0.482 6 V N 7.271 127.170 119.914 -0.025 0.000 2.709 6 V HA 0.388 4.642 4.120 -0.027 -0.151 0.308 6 V C -1.713 174.368 176.094 -0.021 0.000 1.062 6 V CA -2.475 59.811 62.300 -0.023 0.000 0.901 6 V CB 4.029 35.842 31.823 -0.017 0.000 1.003 6 V HN 0.419 8.596 8.190 -0.022 0.000 0.425 7 A N 5.848 128.654 122.820 -0.022 0.000 2.492 7 A HA 0.122 4.601 4.320 -0.020 -0.171 0.254 7 A C -0.346 177.229 177.584 -0.014 0.000 1.091 7 A CA 0.032 52.058 52.037 -0.019 0.000 0.768 7 A CB 0.600 19.589 19.000 -0.019 0.000 1.028 7 A HN 0.400 8.536 8.150 -0.023 0.000 0.498 8 N N 2.883 121.576 118.700 -0.012 0.000 2.336 8 N HA -0.032 4.703 4.740 -0.009 0.000 0.189 8 N C -1.178 174.327 175.510 -0.008 0.000 1.113 8 N CA 0.129 53.173 53.050 -0.009 0.000 0.858 8 N CB 1.611 40.093 38.487 -0.008 0.000 0.970 8 N HN 0.369 8.630 8.380 -0.012 0.111 0.471 9 Q N -5.714 114.081 119.800 -0.008 0.000 2.687 9 Q HA 0.024 4.360 4.340 -0.007 0.000 0.295 9 Q C -1.616 174.379 176.000 -0.008 0.000 0.920 9 Q CA -1.675 54.124 55.803 -0.007 0.000 0.766 9 Q CB 1.911 30.645 28.738 -0.006 0.000 1.467 9 Q HN -0.638 7.565 8.270 -0.010 0.062 0.415 10 L N 2.097 123.316 121.223 -0.007 0.000 2.540 10 L HA -0.085 4.420 4.340 -0.009 -0.171 0.276 10 L C -1.089 175.776 176.870 -0.008 0.000 1.212 10 L CA 1.205 56.040 54.840 -0.008 0.000 0.893 10 L CB 0.282 42.337 42.059 -0.006 0.000 1.138 10 L HN 0.342 8.569 8.230 -0.006 0.000 0.491 11 I N 7.848 128.412 120.570 -0.010 0.000 2.354 11 I HA 0.404 4.569 4.170 -0.008 0.000 0.286 11 I C -2.266 173.846 176.117 -0.008 0.000 1.007 11 I CA -3.118 58.176 61.300 -0.010 0.000 1.167 11 I CB 1.392 39.384 38.000 -0.013 0.000 1.320 11 I HN 0.426 8.630 8.210 -0.011 0.000 0.458 12 P HA 0.019 4.436 4.420 -0.005 0.000 0.272 12 P C -0.696 176.601 177.300 -0.005 0.000 1.230 12 P CA -0.906 62.191 63.100 -0.005 0.000 0.788 12 P CB 0.428 32.126 31.700 -0.003 0.000 0.949 13 I N 0.640 121.207 120.570 -0.004 0.000 2.845 13 I HA -0.638 3.449 4.170 -0.004 0.080 0.296 13 I C -0.353 175.763 176.117 -0.002 0.000 1.216 13 I CA 2.394 63.692 61.300 -0.003 0.000 1.438 13 I CB 0.229 38.228 38.000 -0.002 0.000 1.342 13 I HN 0.027 8.234 8.210 -0.004 0.000 0.577 14 N N 1.957 120.657 118.700 -0.001 0.000 2.909 14 N HA -0.368 4.485 4.740 0.003 -0.111 0.242 14 N C -1.158 174.353 175.510 0.002 0.000 0.975 14 N CA 2.199 55.250 53.050 0.002 0.000 0.921 14 N CB -2.034 36.454 38.487 0.002 0.000 1.112 14 N HN 0.312 8.691 8.380 -0.001 0.000 0.581 15 T N 2.020 116.574 114.554 -0.000 0.000 2.884 15 T HA -0.018 4.333 4.350 0.001 0.000 0.298 15 T C -1.444 173.257 174.700 0.001 0.000 0.998 15 T CA 1.235 63.335 62.100 -0.000 0.000 1.124 15 T CB 1.184 70.051 68.868 -0.002 0.000 0.931 15 T HN -0.584 7.588 8.240 -0.002 0.067 0.531 16 A N 6.656 129.478 122.820 0.003 0.000 2.409 16 A HA -0.001 4.478 4.320 0.008 -0.154 0.267 16 A C -0.443 177.143 177.584 0.003 0.000 1.127 16 A CA -0.412 51.628 52.037 0.006 0.000 0.795 16 A CB 0.428 19.433 19.000 0.007 0.000 1.061 16 A HN 0.339 8.491 8.150 0.003 0.000 0.502 17 L N 5.052 126.277 121.223 0.004 0.000 2.453 17 L HA 0.015 4.353 4.340 -0.003 0.000 0.272 17 L C 0.918 177.789 176.870 0.003 0.000 1.182 17 L CA 0.292 55.132 54.840 0.000 0.000 0.858 17 L CB 0.552 42.610 42.059 -0.002 0.000 1.120 17 L HN 0.047 8.281 8.230 0.006 0.000 0.474 18 T N -1.006 113.549 114.554 0.001 0.000 2.926 18 T HA 0.269 4.621 4.350 0.004 0.000 0.289 18 T C 1.171 175.871 174.700 0.001 0.000 1.054 18 T CA -2.776 59.325 62.100 0.002 0.000 1.015 18 T CB 3.015 71.884 68.868 0.001 0.000 1.167 18 T HN -0.344 7.896 8.240 -0.002 0.000 0.526 19 L N 0.776 122.000 121.223 0.002 0.000 2.083 19 L HA -0.253 4.087 4.340 0.001 0.000 0.209 19 L C 2.051 178.921 176.870 -0.001 0.000 1.083 19 L CA 3.014 57.855 54.840 0.001 0.000 0.752 19 L CB -0.390 41.671 42.059 0.003 0.000 0.899 19 L HN 0.382 8.613 8.230 0.003 0.000 0.433 20 I N -2.223 118.346 120.570 -0.001 0.000 2.700 20 I HA -0.360 3.809 4.170 -0.002 0.000 0.261 20 I C 0.466 176.581 176.117 -0.004 0.000 1.219 20 I CA 1.864 63.163 61.300 -0.002 0.000 1.463 20 I CB 0.037 38.036 38.000 -0.002 0.000 1.092 20 I HN -0.259 7.951 8.210 -0.001 0.000 0.452 21 M N -2.345 117.252 119.600 -0.005 0.000 2.558 21 M HA -0.132 4.343 4.480 -0.007 0.000 0.255 21 M C -0.736 175.558 176.300 -0.010 0.000 1.113 21 M CA 1.640 56.935 55.300 -0.008 0.000 1.097 21 M CB 1.095 33.690 32.600 -0.009 0.000 1.426 21 M HN -0.737 7.387 8.290 -0.004 0.164 0.488 22 M N -1.553 118.041 119.600 -0.009 0.000 2.046 22 M HA 0.363 4.965 4.480 -0.016 -0.132 0.309 22 M C -0.996 175.299 176.300 -0.009 0.000 0.935 22 M CA -0.622 54.671 55.300 -0.012 0.000 0.915 22 M CB 1.526 34.119 32.600 -0.012 0.000 1.474 22 M HN -0.786 7.439 8.290 -0.007 0.060 0.415 23 K N 1.628 122.022 120.400 -0.010 0.000 2.177 23 K HA 0.306 4.623 4.320 -0.006 0.000 0.238 23 K C -2.018 174.576 176.600 -0.009 0.000 1.015 23 K CA -1.740 54.542 56.287 -0.008 0.000 0.922 23 K CB 2.267 34.763 32.500 -0.007 0.000 1.127 23 K HN 0.461 8.704 8.250 -0.012 0.000 0.469 24 A N -0.014 122.802 122.820 -0.007 0.000 2.359 24 A HA 0.840 5.369 4.320 -0.009 -0.214 0.303 24 A C -1.295 176.286 177.584 -0.006 0.000 1.066 24 A CA -1.048 50.985 52.037 -0.006 0.000 0.730 24 A CB 2.001 20.999 19.000 -0.003 0.000 1.211 24 A HN 0.341 8.488 8.150 -0.006 0.000 0.439 25 E N 2.581 122.777 120.200 -0.007 0.000 2.390 25 E HA 0.160 4.508 4.350 -0.004 0.000 0.277 25 E C -1.457 175.140 176.600 -0.005 0.000 0.939 25 E CA -1.712 54.684 56.400 -0.005 0.000 0.769 25 E CB 4.394 34.090 29.700 -0.006 0.000 1.251 25 E HN 0.167 8.522 8.360 -0.008 0.000 0.450 26 V N 4.420 124.332 119.914 -0.004 0.000 2.405 26 V HA -0.129 3.989 4.120 -0.003 0.000 0.264 26 V C -0.646 175.445 176.094 -0.004 0.000 1.048 26 V CA 0.858 63.157 62.300 -0.003 0.000 0.966 26 V CB -0.949 30.873 31.823 -0.002 0.000 1.015 26 V HN 0.361 8.549 8.190 -0.003 0.000 0.477 27 V N 4.730 124.641 119.914 -0.005 0.000 3.160 27 V HA 0.567 4.684 4.120 -0.005 0.000 0.310 27 V C -1.725 174.366 176.094 -0.005 0.000 1.181 27 V CA -2.498 59.798 62.300 -0.006 0.000 1.047 27 V CB 3.124 34.942 31.823 -0.008 0.000 1.068 27 V HN -0.176 8.011 8.190 -0.005 0.000 0.441 28 T N -1.284 113.267 114.554 -0.005 0.000 2.916 28 T HA 0.384 4.732 4.350 -0.004 0.000 0.298 28 T C -1.040 173.657 174.700 -0.005 0.000 1.031 28 T CA -3.366 58.732 62.100 -0.004 0.000 0.993 28 T CB 0.718 69.585 68.868 -0.003 0.000 1.045 28 T HN -0.140 8.097 8.240 -0.005 0.000 0.454 29 P HA 0.144 4.562 4.420 -0.003 0.000 0.274 29 P C -1.470 175.826 177.300 -0.006 0.000 1.260 29 P CA -0.517 62.580 63.100 -0.004 0.000 0.793 29 P CB 0.654 32.352 31.700 -0.004 0.000 1.048 30 M N -0.214 119.384 119.600 -0.004 0.000 2.228 30 M HA -0.118 4.359 4.480 -0.005 0.000 0.351 30 M C -0.473 175.822 176.300 -0.009 0.000 1.233 30 M CA 0.239 55.537 55.300 -0.004 0.000 1.129 30 M CB 0.893 33.493 32.600 0.001 0.000 1.604 30 M HN -0.049 8.240 8.290 -0.002 0.000 0.457 31 G N 4.553 113.344 108.800 -0.015 0.000 2.828 31 G HA2 0.550 4.492 3.960 -0.030 0.000 0.244 31 G HA3 0.550 4.567 3.960 -0.037 -0.079 0.244 31 G C -1.283 173.599 174.900 -0.029 0.000 1.365 31 G CA -1.449 43.634 45.100 -0.029 0.000 1.041 31 G HN 0.053 8.335 8.290 -0.014 0.000 0.560 32 I N 1.331 121.863 120.570 -0.063 0.000 2.752 32 I HA -0.084 4.072 4.170 -0.023 0.000 0.289 32 I C -1.663 174.444 176.117 -0.017 0.000 1.197 32 I CA -0.132 61.132 61.300 -0.059 0.000 1.432 32 I CB -0.254 37.642 38.000 -0.173 0.000 1.359 32 I HN -0.117 8.041 8.210 -0.088 0.000 0.571 33 P HA -0.018 4.529 4.420 0.010 -0.121 0.268 33 P C 0.100 177.408 177.300 0.014 0.000 1.205 33 P CA 0.285 63.396 63.100 0.018 0.000 0.771 33 P CB 0.298 32.017 31.700 0.033 0.000 0.858 34 A N 4.721 127.546 122.820 0.008 0.000 1.978 34 A HA -0.340 3.979 4.320 -0.000 0.000 0.220 34 A C 2.014 179.606 177.584 0.013 0.000 1.170 34 A CA 3.268 55.308 52.037 0.005 0.000 0.636 34 A CB -0.228 18.774 19.000 0.003 0.000 0.810 34 A HN 0.166 8.320 8.150 0.006 0.000 0.448 35 E N -2.573 117.638 120.200 0.019 0.000 2.267 35 E HA -0.297 4.063 4.350 0.018 0.000 0.197 35 E C 1.773 178.393 176.600 0.033 0.000 0.998 35 E CA 2.539 58.953 56.400 0.023 0.000 0.830 35 E CB -1.105 28.609 29.700 0.023 0.000 0.751 35 E HN 0.294 8.639 8.360 0.019 0.027 0.491 36 E N -2.885 117.342 120.200 0.046 0.000 2.482 36 E HA -0.098 4.296 4.350 0.073 0.000 0.196 36 E C 1.331 177.963 176.600 0.053 0.000 1.047 36 E CA 0.210 56.652 56.400 0.071 0.000 0.869 36 E CB -0.280 29.495 29.700 0.124 0.000 0.836 36 E HN -0.455 7.881 8.360 0.042 0.049 0.520 37 I N 0.784 121.371 120.570 0.028 0.000 2.113 37 I HA -0.311 3.866 4.170 0.012 0.000 0.242 37 I C -0.853 175.278 176.117 0.024 0.000 1.064 37 I CA 6.130 67.440 61.300 0.017 0.000 1.320 37 I CB -2.066 35.939 38.000 0.007 0.000 1.028 37 I HN -0.479 7.686 8.210 0.023 0.059 0.406 38 P HA -0.130 4.301 4.420 0.018 0.000 0.221 38 P C 0.862 178.180 177.300 0.030 0.000 1.150 38 P CA 2.207 65.320 63.100 0.022 0.000 0.800 38 P CB -0.624 31.086 31.700 0.018 0.000 0.787 39 K N -3.073 117.353 120.400 0.043 0.000 2.296 39 K HA -0.088 4.257 4.320 0.040 0.000 0.200 39 K C 1.448 178.092 176.600 0.075 0.000 1.048 39 K CA 1.800 58.119 56.287 0.054 0.000 0.966 39 K CB -0.153 32.385 32.500 0.063 0.000 0.754 39 K HN -0.627 7.621 8.250 0.045 0.028 0.466 40 L N -1.553 119.716 121.223 0.076 0.000 2.313 40 L HA -0.131 4.277 4.340 0.112 0.000 0.214 40 L C -0.046 176.850 176.870 0.044 0.000 1.119 40 L CA 1.056 55.939 54.840 0.072 0.000 0.809 40 L CB 0.665 42.743 42.059 0.032 0.000 0.933 40 L HN -0.560 7.572 8.230 0.064 0.136 0.449 41 V N -2.558 117.375 119.914 0.031 0.000 2.617 41 V HA -0.578 3.699 4.120 0.016 -0.148 0.304 41 V C 1.138 177.246 176.094 0.024 0.000 1.040 41 V CA 2.351 64.664 62.300 0.021 0.000 1.149 41 V CB -1.199 30.634 31.823 0.017 0.000 0.914 41 V HN -0.824 7.348 8.190 0.032 0.037 0.487 42 G N 6.883 115.694 108.800 0.019 0.000 2.258 42 G HA2 -0.347 3.621 3.960 0.015 0.000 0.233 42 G HA3 -0.347 3.624 3.960 0.019 0.000 0.233 42 G C -0.614 174.300 174.900 0.023 0.000 1.006 42 G CA -0.205 44.906 45.100 0.019 0.000 0.620 42 G HN 0.517 8.816 8.290 0.015 0.000 0.511 43 M N 1.015 120.635 119.600 0.032 0.000 2.250 43 M HA -0.008 4.496 4.480 0.040 0.000 0.344 43 M C -0.680 175.635 176.300 0.025 0.000 1.150 43 M CA 0.878 56.203 55.300 0.041 0.000 1.147 43 M CB 0.770 33.413 32.600 0.073 0.000 1.498 43 M HN -0.497 7.731 8.290 0.034 0.082 0.461 44 Q N 1.659 121.474 119.800 0.024 0.000 2.230 44 Q HA 0.557 5.120 4.340 0.009 -0.217 0.248 44 Q C 0.218 176.223 176.000 0.008 0.000 0.915 44 Q CA -0.914 54.897 55.803 0.013 0.000 0.900 44 Q CB 1.820 30.566 28.738 0.013 0.000 1.229 44 Q HN 0.364 8.652 8.270 0.030 0.000 0.439 45 V N -1.133 118.780 119.914 -0.002 0.000 2.686 45 V HA 0.480 4.755 4.120 -0.012 -0.162 0.295 45 V C -0.010 176.083 176.094 -0.003 0.000 1.057 45 V CA -2.294 60.001 62.300 -0.009 0.000 1.012 45 V CB 0.736 32.549 31.823 -0.017 0.000 1.006 45 V HN -0.207 7.981 8.190 -0.002 0.000 0.477 46 N N 1.138 119.836 118.700 -0.003 0.000 2.270 46 N HA 0.068 4.810 4.740 0.003 0.000 0.198 46 N C -0.748 174.761 175.510 -0.002 0.000 1.117 46 N CA -0.447 52.604 53.050 0.001 0.000 0.845 46 N CB 1.143 39.633 38.487 0.005 0.000 0.980 46 N HN 0.256 8.632 8.380 -0.007 0.000 0.486 47 R N -4.098 116.399 120.500 -0.006 0.000 2.716 47 R HA 0.131 4.468 4.340 -0.005 0.000 0.271 47 R C -1.914 174.380 176.300 -0.009 0.000 1.028 47 R CA -1.215 54.881 56.100 -0.007 0.000 0.883 47 R CB 1.831 32.126 30.300 -0.008 0.000 1.250 47 R HN -0.622 7.569 8.270 -0.008 0.074 0.465 48 A N 0.886 123.701 122.820 -0.008 0.000 2.462 48 A HA 0.199 4.695 4.320 -0.009 -0.181 0.243 48 A C -0.644 176.933 177.584 -0.012 0.000 1.076 48 A CA 0.210 52.242 52.037 -0.009 0.000 0.773 48 A CB 0.950 19.946 19.000 -0.007 0.000 1.010 48 A HN 0.264 8.410 8.150 -0.006 0.000 0.493 49 V N 3.606 123.512 119.914 -0.014 0.000 2.305 49 V HA 0.424 4.534 4.120 -0.017 0.000 0.275 49 V C -2.236 173.849 176.094 -0.014 0.000 1.020 49 V CA -3.586 58.704 62.300 -0.017 0.000 0.811 49 V CB 0.966 32.775 31.823 -0.023 0.000 1.031 49 V HN 0.380 8.563 8.190 -0.013 0.000 0.439 50 P HA -0.028 4.386 4.420 -0.009 0.000 0.269 50 P C -1.322 175.971 177.300 -0.011 0.000 1.215 50 P CA -0.391 62.703 63.100 -0.010 0.000 0.780 50 P CB 0.290 31.985 31.700 -0.009 0.000 0.898 51 L N 1.146 122.364 121.223 -0.010 0.000 2.615 51 L HA -0.620 3.714 4.340 -0.010 0.000 0.284 51 L C 1.010 177.874 176.870 -0.010 0.000 1.237 51 L CA 1.850 56.684 54.840 -0.009 0.000 0.905 51 L CB -0.279 41.775 42.059 -0.007 0.000 1.149 51 L HN -0.060 8.165 8.230 -0.009 0.000 0.499 52 G N 4.749 113.543 108.800 -0.011 0.000 2.179 52 G HA2 -0.443 3.510 3.960 -0.011 0.000 0.260 52 G HA3 -0.443 3.511 3.960 -0.009 0.000 0.260 52 G C -0.452 174.440 174.900 -0.013 0.000 0.977 52 G CA 0.156 45.250 45.100 -0.011 0.000 0.641 52 G HN 0.663 8.946 8.290 -0.011 0.000 0.533 53 T N 3.623 118.168 114.554 -0.015 0.000 2.869 53 T HA -0.005 4.335 4.350 -0.016 0.000 0.295 53 T C -0.340 174.347 174.700 -0.022 0.000 0.987 53 T CA 0.447 62.537 62.100 -0.018 0.000 1.109 53 T CB 0.825 69.682 68.868 -0.018 0.000 0.932 53 T HN -0.482 7.675 8.240 -0.015 0.075 0.518 54 T N 7.925 122.465 114.554 -0.023 0.000 2.834 54 T HA -0.049 4.414 4.350 -0.029 -0.131 0.298 54 T C -0.669 174.006 174.700 -0.041 0.000 0.966 54 T CA 1.119 63.201 62.100 -0.029 0.000 1.141 54 T CB 0.701 69.554 68.868 -0.025 0.000 0.905 54 T HN 0.301 8.529 8.240 -0.020 0.000 0.535 55 L N 9.547 130.738 121.223 -0.055 0.000 2.313 55 L HA 0.057 4.354 4.340 -0.071 0.000 0.282 55 L C -1.634 175.175 176.870 -0.102 0.000 1.092 55 L CA -0.193 54.600 54.840 -0.080 0.000 0.831 55 L CB 1.063 43.066 42.059 -0.094 0.000 1.159 55 L HN 0.344 8.543 8.230 -0.051 0.000 0.442 56 M N 5.575 125.114 119.600 -0.101 0.000 2.644 56 M HA 0.453 4.877 4.480 -0.093 0.000 0.316 56 M C -1.029 175.182 176.300 -0.148 0.000 1.200 56 M CA -3.669 51.572 55.300 -0.098 0.000 0.944 56 M CB -1.471 31.098 32.600 -0.052 0.000 1.691 56 M HN -0.422 7.814 8.290 -0.089 0.000 0.471 57 P HA -0.208 3.983 4.420 -0.382 0.000 0.216 57 P C 0.664 177.954 177.300 -0.018 0.000 1.150 57 P CA 2.821 65.853 63.100 -0.114 0.000 0.837 57 P CB -0.383 31.380 31.700 0.105 0.000 0.786 58 D N -5.494 114.903 120.400 -0.005 0.000 2.310 58 D HA -0.198 4.463 4.640 0.035 0.000 0.212 58 D C 0.910 177.207 176.300 -0.005 0.000 0.965 58 D CA 2.272 56.279 54.000 0.012 0.000 0.879 58 D CB -1.520 39.286 40.800 0.010 0.000 0.921 58 D HN 0.576 8.913 8.370 -0.013 0.025 0.510 59 M N -1.446 118.132 119.600 -0.036 0.000 2.556 59 M HA -0.009 4.614 4.480 -0.022 -0.156 0.245 59 M C -0.801 175.478 176.300 -0.035 0.000 1.128 59 M CA 1.832 57.109 55.300 -0.037 0.000 1.069 59 M CB 1.272 33.839 32.600 -0.054 0.000 1.469 59 M HN -0.566 7.525 8.290 -0.058 0.164 0.494 60 V N 0.234 120.125 119.914 -0.037 0.000 2.384 60 V HA 0.308 4.553 4.120 -0.014 -0.133 0.287 60 V C -0.400 175.731 176.094 0.062 0.000 1.020 60 V CA -2.366 59.927 62.300 -0.012 0.000 0.850 60 V CB 0.541 32.310 31.823 -0.089 0.000 0.987 60 V HN -0.764 7.340 8.190 -0.039 0.063 0.436 61 K N 9.956 130.387 120.400 0.052 0.000 2.448 61 K HA -0.190 4.161 4.320 0.052 0.000 0.278 61 K C -0.546 176.104 176.600 0.085 0.000 1.009 61 K CA 1.489 57.810 56.287 0.057 0.000 0.995 61 K CB 0.163 32.684 32.500 0.036 0.000 0.917 61 K HN 0.310 8.581 8.250 0.035 0.000 0.481 62 N N -4.421 114.323 118.700 0.073 0.000 2.800 62 N HA -0.396 4.368 4.740 0.040 0.000 0.250 62 N C -1.172 174.383 175.510 0.075 0.000 1.078 62 N CA 1.191 54.276 53.050 0.058 0.000 0.804 62 N CB -1.443 37.066 38.487 0.037 0.000 1.135 62 N HN 0.289 8.706 8.380 0.062 0.000 0.565 63 Y N 1.791 122.091 120.300 -0.000 0.000 2.316 63 Y HA -0.212 4.338 4.550 -0.000 0.000 0.331 63 Y C -1.600 174.300 175.900 -0.000 0.000 1.083 63 Y CA 1.172 59.272 58.100 -0.000 0.000 1.206 63 Y CB 0.576 39.036 38.460 -0.000 0.000 1.195 63 Y HN -0.889 7.472 8.280 0.220 0.051 0.497 64 E N 0.000 119.873 120.200 -0.545 0.000 2.725 64 E HA 0.000 4.253 4.350 -0.162 0.000 0.291 64 E CA 0.000 56.189 56.400 -0.351 0.000 0.976 64 E CB 0.000 29.580 29.700 -0.200 0.000 0.812 64 E HN 0.000 7.913 8.360 -0.745 0.000 0.440