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 3nla_1_A DATA FIRST_RESID 1 DATA SEQUENCE NKASVVANQL IPINTALTLI MMKAEVVTPM GIPAEEIPNL VGMQVNRAVP DATA SEQUENCE LGTTLMPDMV KNYEDGTTSP GLK 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 0.004 0.000 0.000 1 N C 0.000 175.512 175.510 0.004 0.000 0.000 1 N CA 0.000 53.052 53.050 0.004 0.000 0.000 1 N CB 0.000 38.489 38.487 0.003 0.000 0.000 2 K N 2.549 122.952 120.400 0.005 0.000 2.402 2 K HA -0.026 4.297 4.320 0.006 0.000 0.285 2 K C -0.434 176.169 176.600 0.006 0.000 1.054 2 K CA -0.267 56.024 56.287 0.006 0.000 1.001 2 K CB 0.274 32.779 32.500 0.007 0.000 0.946 2 K HN -0.182 8.071 8.250 0.005 0.000 0.473 3 A N 7.092 129.915 122.820 0.006 0.000 2.407 3 A HA 0.024 4.394 4.320 0.005 -0.047 0.248 3 A C -0.769 176.819 177.584 0.007 0.000 1.082 3 A CA -0.175 51.865 52.037 0.005 0.000 0.785 3 A CB 0.919 19.921 19.000 0.004 0.000 1.020 3 A HN 0.424 8.577 8.150 0.005 0.000 0.489 4 S N -0.085 115.619 115.700 0.007 0.000 2.536 4 S HA 0.314 4.790 4.470 0.010 0.000 0.298 4 S C -0.346 174.256 174.600 0.005 0.000 1.083 4 S CA -1.674 56.531 58.200 0.008 0.000 0.995 4 S CB 2.805 66.011 63.200 0.010 0.000 1.058 4 S HN 0.952 9.135 8.310 0.005 0.130 0.488 5 V N 4.056 123.972 119.914 0.003 0.000 2.458 5 V HA -0.238 4.014 4.120 -0.003 -0.134 0.287 5 V C -1.232 174.860 176.094 -0.004 0.000 1.009 5 V CA 1.260 63.559 62.300 -0.002 0.000 1.091 5 V CB -1.345 30.474 31.823 -0.007 0.000 0.960 5 V HN 0.088 8.282 8.190 0.006 0.000 0.476 6 V N 7.874 127.786 119.914 -0.004 0.000 2.349 6 V HA 0.280 4.522 4.120 -0.004 -0.124 0.284 6 V C -0.537 175.553 176.094 -0.007 0.000 1.014 6 V CA -2.800 59.498 62.300 -0.004 0.000 0.826 6 V CB 0.003 31.825 31.823 -0.001 0.000 1.009 6 V HN 0.037 8.225 8.190 -0.004 0.000 0.431 7 A N 8.704 131.519 122.820 -0.009 0.000 2.519 7 A HA -0.265 4.048 4.320 -0.012 0.000 0.275 7 A C -0.416 177.163 177.584 -0.007 0.000 1.082 7 A CA 0.934 52.965 52.037 -0.010 0.000 0.841 7 A CB -0.399 18.593 19.000 -0.012 0.000 0.984 7 A HN 0.222 8.366 8.150 -0.010 0.000 0.531 8 N N 4.995 123.690 118.700 -0.007 0.000 2.131 8 N HA -0.287 4.502 4.740 -0.004 -0.051 0.190 8 N C 0.917 176.424 175.510 -0.005 0.000 1.055 8 N CA 2.642 55.689 53.050 -0.005 0.000 0.853 8 N CB 0.277 38.761 38.487 -0.005 0.000 1.035 8 N HN 0.395 8.770 8.380 -0.008 0.000 0.440 9 Q N -0.359 119.437 119.800 -0.006 0.000 2.364 9 Q HA -0.058 4.280 4.340 -0.005 0.000 0.267 9 Q C -0.407 175.589 176.000 -0.006 0.000 0.999 9 Q CA 0.441 56.240 55.803 -0.006 0.000 0.886 9 Q CB 0.876 29.611 28.738 -0.006 0.000 1.243 9 Q HN -0.239 8.027 8.270 -0.006 0.000 0.415 10 L N 5.554 126.774 121.223 -0.005 0.000 2.530 10 L HA -0.153 4.348 4.340 -0.006 -0.165 0.273 10 L C -0.401 176.465 176.870 -0.007 0.000 1.141 10 L CA 1.111 55.947 54.840 -0.006 0.000 0.905 10 L CB 0.081 42.138 42.059 -0.005 0.000 1.202 10 L HN 0.154 8.381 8.230 -0.005 0.000 0.473 11 I N 3.170 123.735 120.570 -0.008 0.000 2.466 11 I HA 0.622 4.787 4.170 -0.009 0.000 0.289 11 I C -2.166 173.945 176.117 -0.010 0.000 1.026 11 I CA -3.706 57.589 61.300 -0.010 0.000 1.078 11 I CB 2.476 40.469 38.000 -0.012 0.000 1.249 11 I HN 0.325 8.530 8.210 -0.009 0.000 0.429 12 P HA 0.080 4.496 4.420 -0.008 0.000 0.323 12 P C -1.049 176.245 177.300 -0.011 0.000 1.319 12 P CA -0.620 62.475 63.100 -0.009 0.000 0.741 12 P CB 0.321 32.017 31.700 -0.007 0.000 1.545 13 I N -7.268 113.296 120.570 -0.010 0.000 3.674 13 I HA -0.007 4.154 4.170 -0.016 0.000 0.287 13 I C 0.433 176.543 176.117 -0.012 0.000 1.270 13 I CA -1.483 59.810 61.300 -0.013 0.000 0.949 13 I CB 1.332 39.325 38.000 -0.011 0.000 1.474 13 I HN -0.480 7.725 8.210 -0.008 0.000 0.636 14 N N -5.563 113.129 118.700 -0.013 0.000 2.661 14 N HA -0.450 4.282 4.740 -0.012 0.000 0.249 14 N C -1.571 173.932 175.510 -0.012 0.000 1.142 14 N CA 1.731 54.773 53.050 -0.012 0.000 0.727 14 N CB -1.122 37.361 38.487 -0.008 0.000 1.099 14 N HN 0.135 8.506 8.380 -0.015 0.000 0.558 15 T N 0.612 115.157 114.554 -0.015 0.000 2.893 15 T HA 0.074 4.417 4.350 -0.012 0.000 0.324 15 T C -0.746 173.943 174.700 -0.018 0.000 1.082 15 T CA -1.317 60.774 62.100 -0.014 0.000 0.983 15 T CB 0.778 69.638 68.868 -0.013 0.000 1.005 15 T HN -0.609 7.562 8.240 -0.017 0.059 0.475 16 A N 8.040 130.850 122.820 -0.017 0.000 2.561 16 A HA -0.158 4.248 4.320 -0.024 -0.100 0.251 16 A C -0.578 176.994 177.584 -0.019 0.000 1.062 16 A CA 0.591 52.617 52.037 -0.020 0.000 0.761 16 A CB 0.265 19.256 19.000 -0.016 0.000 0.986 16 A HN 0.373 8.514 8.150 -0.014 0.000 0.510 17 L N 3.579 124.788 121.223 -0.024 0.000 2.416 17 L HA 0.267 4.596 4.340 -0.018 0.000 0.262 17 L C 0.132 176.991 176.870 -0.019 0.000 1.093 17 L CA -0.847 53.980 54.840 -0.021 0.000 0.801 17 L CB 1.362 43.405 42.059 -0.027 0.000 1.191 17 L HN -0.348 7.864 8.230 -0.029 0.000 0.459 18 T N -1.150 113.394 114.554 -0.016 0.000 2.573 18 T HA 0.135 4.476 4.350 -0.014 0.000 0.259 18 T C -0.202 174.491 174.700 -0.012 0.000 0.886 18 T CA -0.961 61.131 62.100 -0.013 0.000 1.110 18 T CB 0.986 69.848 68.868 -0.010 0.000 1.421 18 T HN -0.317 7.914 8.240 -0.015 0.000 0.523 19 L N -1.304 119.913 121.223 -0.010 0.000 2.072 19 L HA -0.075 4.260 4.340 -0.009 0.000 0.205 19 L C 2.032 178.897 176.870 -0.007 0.000 1.079 19 L CA 2.927 57.762 54.840 -0.008 0.000 0.752 19 L CB -0.346 41.710 42.059 -0.006 0.000 0.906 19 L HN 0.012 8.237 8.230 -0.009 0.000 0.436 20 I N -5.676 114.889 120.570 -0.007 0.000 2.423 20 I HA -0.398 3.769 4.170 -0.005 0.000 0.254 20 I C 0.567 176.680 176.117 -0.007 0.000 1.151 20 I CA 2.786 64.082 61.300 -0.006 0.000 1.421 20 I CB -0.552 37.444 38.000 -0.006 0.000 1.079 20 I HN -0.672 7.534 8.210 -0.007 0.000 0.431 21 M N -2.527 117.068 119.600 -0.009 0.000 2.530 21 M HA 0.037 4.511 4.480 -0.009 0.000 0.231 21 M C -1.328 174.965 176.300 -0.012 0.000 1.180 21 M CA -0.104 55.190 55.300 -0.011 0.000 0.985 21 M CB -0.308 32.285 32.600 -0.013 0.000 1.623 21 M HN -0.834 7.316 8.290 -0.010 0.134 0.475 22 M N 0.484 120.078 119.600 -0.010 0.000 2.085 22 M HA 0.176 4.649 4.480 -0.012 0.000 0.309 22 M C -1.968 174.327 176.300 -0.007 0.000 0.947 22 M CA -0.499 54.794 55.300 -0.010 0.000 0.918 22 M CB 2.101 34.694 32.600 -0.011 0.000 1.504 22 M HN -0.393 7.690 8.290 -0.009 0.202 0.420 23 K N 4.705 125.101 120.400 -0.006 0.000 2.425 23 K HA 0.272 4.590 4.320 -0.003 0.000 0.259 23 K C -1.481 175.117 176.600 -0.002 0.000 0.978 23 K CA -1.276 55.008 56.287 -0.004 0.000 0.883 23 K CB 2.293 34.791 32.500 -0.004 0.000 1.110 23 K HN 0.425 8.670 8.250 -0.007 0.000 0.436 24 A N 6.999 129.818 122.820 -0.001 0.000 2.475 24 A HA -0.082 4.369 4.320 0.001 -0.131 0.293 24 A C -0.842 176.743 177.584 0.001 0.000 1.252 24 A CA 0.251 52.288 52.037 0.001 0.000 0.920 24 A CB -0.261 18.740 19.000 0.001 0.000 1.125 24 A HN 0.589 8.738 8.150 -0.001 0.000 0.528 25 E N 4.819 125.020 120.200 0.001 0.000 2.221 25 E HA 0.264 4.615 4.350 0.001 0.000 0.268 25 E C -1.320 175.282 176.600 0.003 0.000 0.933 25 E CA -1.563 54.838 56.400 0.002 0.000 0.809 25 E CB 3.806 33.507 29.700 0.001 0.000 1.190 25 E HN 0.418 8.687 8.360 0.001 0.092 0.406 26 V N 5.329 125.245 119.914 0.003 0.000 2.221 26 V HA 0.061 4.183 4.120 0.004 0.000 0.258 26 V C -1.021 175.075 176.094 0.004 0.000 1.179 26 V CA -0.366 61.936 62.300 0.003 0.000 1.022 26 V CB -1.133 30.692 31.823 0.003 0.000 1.228 26 V HN 0.357 8.548 8.190 0.002 0.000 0.487 27 V N 7.263 127.180 119.914 0.004 0.000 3.078 27 V HA 0.447 4.569 4.120 0.004 0.000 0.311 27 V C -1.782 174.315 176.094 0.005 0.000 1.138 27 V CA -2.962 59.341 62.300 0.004 0.000 1.007 27 V CB 4.493 36.318 31.823 0.003 0.000 1.045 27 V HN -0.335 7.858 8.190 0.005 0.000 0.432 28 T N 3.754 118.311 114.554 0.005 0.000 2.907 28 T HA 0.389 4.743 4.350 0.007 0.000 0.284 28 T C -0.890 173.814 174.700 0.007 0.000 1.004 28 T CA -3.521 58.583 62.100 0.006 0.000 1.063 28 T CB 0.720 69.591 68.868 0.005 0.000 0.992 28 T HN 0.097 8.340 8.240 0.004 0.000 0.483 29 P HA 0.295 4.721 4.420 0.009 0.000 0.307 29 P C 0.398 177.705 177.300 0.012 0.000 1.306 29 P CA -0.732 62.375 63.100 0.010 0.000 0.742 29 P CB 0.947 32.655 31.700 0.012 0.000 1.349 30 M N -2.482 117.126 119.600 0.014 0.000 2.492 30 M HA -0.042 4.446 4.480 0.013 0.000 0.262 30 M C 0.591 176.904 176.300 0.021 0.000 1.090 30 M CA 1.332 56.642 55.300 0.016 0.000 1.110 30 M CB 0.397 33.007 32.600 0.016 0.000 1.407 30 M HN 0.173 8.471 8.290 0.014 0.000 0.470 31 G N -0.191 108.624 108.800 0.025 0.000 2.602 31 G HA2 -0.336 3.648 3.960 0.040 0.000 0.306 31 G HA3 -0.336 3.712 3.960 0.026 -0.072 0.306 31 G C -0.259 174.669 174.900 0.046 0.000 1.301 31 G CA 0.205 45.325 45.100 0.034 0.000 0.974 31 G HN -0.255 8.012 8.290 0.023 0.037 0.547 32 I N 2.697 123.294 120.570 0.046 0.000 2.331 32 I HA 0.337 4.557 4.170 0.083 0.000 0.292 32 I C -1.311 174.826 176.117 0.034 0.000 0.998 32 I CA -2.516 58.819 61.300 0.058 0.000 1.267 32 I CB -0.222 37.808 38.000 0.050 0.000 1.386 32 I HN -0.259 7.970 8.210 0.032 0.000 0.476 33 P HA 0.087 4.518 4.420 0.019 0.000 0.312 33 P C -0.552 176.760 177.300 0.020 0.000 1.307 33 P CA -0.639 62.476 63.100 0.025 0.000 0.738 33 P CB 0.567 32.282 31.700 0.026 0.000 1.422 34 A N -4.718 118.111 122.820 0.016 0.000 2.460 34 A HA 0.141 4.465 4.320 0.008 0.000 0.258 34 A C 1.268 178.861 177.584 0.015 0.000 1.300 34 A CA 0.334 52.378 52.037 0.011 0.000 0.913 34 A CB -0.789 18.215 19.000 0.007 0.000 1.031 34 A HN 0.390 8.549 8.150 0.015 0.000 0.512 35 E N -1.015 119.198 120.200 0.022 0.000 2.118 35 E HA -0.277 4.084 4.350 0.018 0.000 0.195 35 E C 0.207 176.822 176.600 0.025 0.000 0.992 35 E CA 2.327 58.741 56.400 0.024 0.000 0.804 35 E CB -0.681 29.038 29.700 0.031 0.000 0.741 35 E HN 0.513 8.809 8.360 0.026 0.080 0.458 36 E N -2.983 117.235 120.200 0.029 0.000 2.405 36 E HA 0.099 4.568 4.350 0.025 -0.104 0.214 36 E C -0.210 176.396 176.600 0.009 0.000 1.101 36 E CA -1.671 54.744 56.400 0.025 0.000 1.254 36 E CB -0.476 29.249 29.700 0.041 0.000 1.240 36 E HN -0.298 8.069 8.360 0.033 0.013 0.439 37 I N 3.039 123.613 120.570 0.007 0.000 2.127 37 I HA -0.207 3.960 4.170 -0.005 0.000 0.241 37 I C -0.704 175.412 176.117 -0.002 0.000 1.075 37 I CA 4.440 65.740 61.300 -0.000 0.000 1.334 37 I CB -2.505 35.496 38.000 0.001 0.000 1.040 37 I HN -0.063 7.996 8.210 0.010 0.157 0.405 38 P HA 0.001 4.420 4.420 -0.001 0.000 0.242 38 P C -0.435 176.865 177.300 0.001 0.000 1.197 38 P CA 1.878 64.978 63.100 0.001 0.000 0.765 38 P CB -0.601 31.101 31.700 0.003 0.000 0.936 39 N N -3.575 115.126 118.700 0.002 0.000 2.407 39 N HA 0.028 4.771 4.740 0.004 0.000 0.182 39 N C 0.436 175.941 175.510 -0.008 0.000 1.079 39 N CA 0.412 53.464 53.050 0.003 0.000 0.882 39 N CB 1.960 40.457 38.487 0.015 0.000 1.106 39 N HN -0.382 7.768 8.380 0.003 0.232 0.461 40 L N -1.226 119.987 121.223 -0.017 0.000 2.270 40 L HA -0.016 4.294 4.340 -0.050 0.000 0.210 40 L C -0.521 176.331 176.870 -0.031 0.000 1.104 40 L CA 0.616 55.434 54.840 -0.037 0.000 0.804 40 L CB 1.137 43.169 42.059 -0.045 0.000 0.937 40 L HN 0.201 8.229 8.230 -0.011 0.195 0.450 41 V N -0.923 118.978 119.914 -0.021 0.000 2.628 41 V HA -0.418 3.691 4.120 -0.019 0.000 0.282 41 V C 0.589 176.672 176.094 -0.018 0.000 0.968 41 V CA 2.089 64.378 62.300 -0.017 0.000 1.171 41 V CB -2.091 29.725 31.823 -0.011 0.000 0.899 41 V HN -0.624 7.556 8.190 -0.016 0.000 0.462 42 G N 6.882 115.669 108.800 -0.022 0.000 2.145 42 G HA2 -0.315 3.664 3.960 -0.018 0.000 0.176 42 G HA3 -0.315 3.635 3.960 -0.016 0.000 0.176 42 G C -1.735 173.149 174.900 -0.027 0.000 1.013 42 G CA -0.374 44.714 45.100 -0.020 0.000 0.689 42 G HN 0.677 8.860 8.290 -0.024 0.092 0.506 43 M N 0.123 119.701 119.600 -0.037 0.000 2.318 43 M HA 0.317 4.769 4.480 -0.046 0.000 0.347 43 M C -1.609 174.662 176.300 -0.048 0.000 1.175 43 M CA -1.622 53.647 55.300 -0.051 0.000 1.075 43 M CB 2.162 34.715 32.600 -0.078 0.000 1.614 43 M HN -0.604 7.663 8.290 -0.038 0.000 0.456 44 Q N 6.643 126.416 119.800 -0.045 0.000 2.325 44 Q HA 0.259 4.579 4.340 -0.033 0.000 0.262 44 Q C -1.021 174.952 176.000 -0.044 0.000 0.968 44 Q CA -1.597 54.184 55.803 -0.037 0.000 0.877 44 Q CB 1.269 29.992 28.738 -0.025 0.000 1.253 44 Q HN 0.340 8.583 8.270 -0.045 0.000 0.448 45 V N 0.107 119.995 119.914 -0.043 0.000 3.214 45 V HA 0.053 4.256 4.120 -0.059 -0.118 0.306 45 V C -0.495 175.583 176.094 -0.027 0.000 1.078 45 V CA -2.018 60.256 62.300 -0.044 0.000 1.077 45 V CB 1.331 33.130 31.823 -0.040 0.000 1.121 45 V HN 0.252 8.420 8.190 -0.038 0.000 0.468 46 N N 0.708 119.396 118.700 -0.021 0.000 2.184 46 N HA -0.077 4.657 4.740 -0.010 0.000 0.206 46 N C -1.640 173.867 175.510 -0.006 0.000 1.151 46 N CA -0.062 52.982 53.050 -0.010 0.000 0.878 46 N CB 1.193 39.678 38.487 -0.003 0.000 1.014 46 N HN 0.352 8.600 8.380 -0.024 0.117 0.512 47 R N -1.099 119.396 120.500 -0.009 0.000 2.561 47 R HA 0.151 4.489 4.340 -0.003 0.000 0.297 47 R C -1.242 175.054 176.300 -0.007 0.000 0.969 47 R CA -1.417 54.680 56.100 -0.005 0.000 0.879 47 R CB 1.587 31.886 30.300 -0.002 0.000 1.178 47 R HN -0.920 7.342 8.270 -0.014 0.000 0.445 48 A N 3.222 126.039 122.820 -0.006 0.000 2.587 48 A HA -0.198 4.117 4.320 -0.008 0.000 0.235 48 A C -0.620 176.959 177.584 -0.007 0.000 1.044 48 A CA 0.839 52.872 52.037 -0.006 0.000 0.754 48 A CB 0.237 19.234 19.000 -0.004 0.000 0.968 48 A HN 0.163 8.310 8.150 -0.004 0.000 0.509 49 V N 5.483 125.392 119.914 -0.008 0.000 2.350 49 V HA 0.449 4.565 4.120 -0.007 0.000 0.285 49 V C -1.609 174.481 176.094 -0.007 0.000 1.014 49 V CA -3.520 58.775 62.300 -0.009 0.000 0.831 49 V CB 2.042 33.857 31.823 -0.013 0.000 1.000 49 V HN -0.068 8.116 8.190 -0.009 0.000 0.433 50 P HA 0.103 4.521 4.420 -0.004 0.000 0.302 50 P C -1.254 176.043 177.300 -0.004 0.000 1.301 50 P CA -1.308 61.789 63.100 -0.004 0.000 0.745 50 P CB 0.820 32.518 31.700 -0.003 0.000 1.331 51 L N -2.818 118.403 121.223 -0.004 0.000 2.439 51 L HA -0.193 4.348 4.340 -0.004 -0.204 0.269 51 L C 1.614 178.482 176.870 -0.003 0.000 1.179 51 L CA 1.014 55.852 54.840 -0.004 0.000 0.828 51 L CB 0.618 42.675 42.059 -0.003 0.000 1.106 51 L HN -0.167 8.062 8.230 -0.003 0.000 0.467 52 G N 3.493 112.291 108.800 -0.003 0.000 2.412 52 G HA2 -0.445 3.531 3.960 -0.003 0.000 0.297 52 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.297 52 G C -0.638 174.260 174.900 -0.002 0.000 0.965 52 G CA 0.622 45.720 45.100 -0.003 0.000 1.134 52 G HN 0.578 8.713 8.290 -0.004 0.153 0.511 53 T N 2.945 117.497 114.554 -0.004 0.000 2.744 53 T HA 0.054 4.403 4.350 -0.002 0.000 0.291 53 T C -0.479 174.219 174.700 -0.003 0.000 0.957 53 T CA 0.139 62.237 62.100 -0.003 0.000 1.002 53 T CB 0.932 69.796 68.868 -0.005 0.000 0.919 53 T HN 0.155 8.277 8.240 -0.005 0.115 0.468 54 T N 7.750 122.304 114.554 -0.000 0.000 2.871 54 T HA -0.258 4.093 4.350 0.001 0.000 0.296 54 T C -0.456 174.244 174.700 0.001 0.000 0.998 54 T CA 1.152 63.253 62.100 0.002 0.000 1.162 54 T CB 0.024 68.895 68.868 0.006 0.000 0.947 54 T HN 0.450 8.690 8.240 0.001 0.000 0.536 55 L N 6.930 128.152 121.223 -0.002 0.000 2.562 55 L HA -0.090 4.240 4.340 -0.017 0.000 0.271 55 L C -1.124 175.750 176.870 0.007 0.000 1.167 55 L CA 0.720 55.555 54.840 -0.008 0.000 0.917 55 L CB 0.148 42.198 42.059 -0.016 0.000 1.187 55 L HN -0.030 8.199 8.230 -0.001 0.000 0.482 56 M N 5.268 124.872 119.600 0.007 0.000 2.644 56 M HA 0.454 4.962 4.480 0.046 0.000 0.316 56 M C -0.961 175.372 176.300 0.054 0.000 1.200 56 M CA -2.206 53.114 55.300 0.034 0.000 0.944 56 M CB 1.378 33.993 32.600 0.026 0.000 1.691 56 M HN 0.013 8.300 8.290 -0.005 0.000 0.471 57 P HA -0.059 4.567 4.420 0.343 0.000 0.242 57 P C -0.573 176.826 177.300 0.164 0.000 1.197 57 P CA 1.940 65.191 63.100 0.251 0.000 0.765 57 P CB -0.088 31.768 31.700 0.260 0.000 0.936 58 D N -3.055 117.394 120.400 0.082 0.000 2.354 58 D HA -0.048 4.632 4.640 0.067 0.000 0.209 58 D C -0.269 176.048 176.300 0.028 0.000 1.015 58 D CA 1.120 55.153 54.000 0.054 0.000 0.867 58 D CB -0.237 40.585 40.800 0.037 0.000 0.933 58 D HN 0.113 8.438 8.370 0.065 0.084 0.520 59 M N -0.336 119.268 119.600 0.007 0.000 2.869 59 M HA 0.194 4.668 4.480 -0.010 0.000 0.338 59 M C -1.784 174.481 176.300 -0.058 0.000 1.227 59 M CA -0.217 55.072 55.300 -0.020 0.000 0.946 59 M CB 1.025 33.611 32.600 -0.023 0.000 1.299 59 M HN -0.700 7.441 8.290 0.010 0.155 0.518 60 V N -0.186 119.690 119.914 -0.064 0.000 2.447 60 V HA 0.200 4.226 4.120 -0.155 0.000 0.292 60 V C -0.780 175.280 176.094 -0.056 0.000 1.021 60 V CA -1.626 60.585 62.300 -0.149 0.000 0.850 60 V CB 0.574 32.146 31.823 -0.418 0.000 1.005 60 V HN -0.516 7.594 8.190 -0.012 0.073 0.426 61 K N 7.665 128.038 120.400 -0.044 0.000 1.965 61 K HA -0.172 4.157 4.320 0.016 0.000 0.214 61 K C 0.358 176.970 176.600 0.021 0.000 1.042 61 K CA 1.833 58.119 56.287 -0.002 0.000 0.950 61 K CB 0.541 33.035 32.500 -0.010 0.000 0.733 61 K HN -0.195 8.018 8.250 -0.062 0.000 0.441 62 N N -0.987 117.715 118.700 0.002 0.000 2.767 62 N HA 0.008 4.785 4.740 0.061 0.000 0.238 62 N C -0.893 174.645 175.510 0.045 0.000 1.083 62 N CA -0.844 52.227 53.050 0.034 0.000 0.964 62 N CB -0.831 37.665 38.487 0.015 0.000 1.252 62 N HN -0.145 8.222 8.380 -0.022 0.000 0.512 63 Y N 3.629 123.929 120.300 -0.000 0.000 2.729 63 Y HA -0.267 4.283 4.550 -0.000 0.000 0.331 63 Y C 0.976 176.876 175.900 -0.000 0.000 1.208 63 Y CA 1.307 59.407 58.100 -0.000 0.000 1.521 63 Y CB 0.447 38.907 38.460 -0.000 0.000 1.233 63 Y HN -0.378 8.044 8.280 0.236 0.000 0.539 64 E N 6.519 126.815 120.200 0.160 0.000 2.013 64 E HA -0.188 4.215 4.350 0.088 0.000 0.194 64 E C 0.482 177.181 176.600 0.165 0.000 0.973 64 E CA 2.135 58.606 56.400 0.119 0.000 0.842 64 E CB 0.418 30.147 29.700 0.048 0.000 0.801 64 E HN 0.089 8.457 8.360 0.013 0.000 0.476 65 D N 0.307 120.813 120.400 0.177 0.000 2.713 65 D HA 0.088 4.780 4.640 0.087 0.000 0.229 65 D C -0.685 175.710 176.300 0.159 0.000 1.136 65 D CA -0.022 54.059 54.000 0.134 0.000 1.010 65 D CB -1.538 39.321 40.800 0.097 0.000 1.084 65 D HN -0.454 8.187 8.370 0.159 -0.175 0.495 66 G N 0.019 108.876 108.800 0.095 0.000 3.764 66 G HA2 0.341 4.173 3.960 -0.213 0.000 0.333 66 G HA3 0.341 3.928 3.960 -0.622 0.000 0.333 66 G C -0.136 174.656 174.900 -0.181 0.000 1.551 66 G CA -0.230 44.739 45.100 -0.219 0.000 0.995 66 G HN -0.635 7.675 8.290 0.113 0.049 0.485 67 T N 3.437 117.926 114.554 -0.108 0.000 3.169 67 T HA -0.047 4.264 4.350 -0.065 0.000 0.250 67 T C 0.617 175.258 174.700 -0.098 0.000 1.111 67 T CA 0.801 62.854 62.100 -0.078 0.000 1.010 67 T CB -0.205 68.637 68.868 -0.042 0.000 0.984 67 T HN 0.206 8.398 8.240 -0.081 0.000 0.537 68 T N 0.056 114.520 114.554 -0.151 0.000 2.962 68 T HA -0.098 4.197 4.350 -0.092 0.000 0.270 68 T C 0.022 174.654 174.700 -0.113 0.000 1.088 68 T CA 1.611 63.632 62.100 -0.131 0.000 1.127 68 T CB 0.326 69.088 68.868 -0.176 0.000 0.883 68 T HN -0.309 7.705 8.240 -0.214 0.098 0.493 69 S N -2.473 113.151 115.700 -0.127 0.000 5.984 69 S HA 0.159 4.592 4.470 -0.062 0.000 0.117 69 S C -2.321 172.235 174.600 -0.073 0.000 1.161 69 S CA 1.230 59.378 58.200 -0.086 0.000 1.393 69 S CB -0.568 62.581 63.200 -0.084 0.000 1.908 69 S HN -0.492 7.684 8.310 -0.163 0.036 0.533 70 P HA 0.136 4.546 4.420 -0.017 0.000 0.232 70 P C -0.624 176.659 177.300 -0.028 0.000 1.738 70 P CA -0.338 62.736 63.100 -0.043 0.000 0.948 70 P CB -1.633 30.055 31.700 -0.020 0.000 1.943 71 G N -0.618 108.165 108.800 -0.029 0.000 3.814 71 G HA2 0.020 3.979 3.960 -0.002 0.000 0.293 71 G HA3 0.020 3.967 3.960 -0.022 0.000 0.293 71 G C -0.369 174.532 174.900 0.002 0.000 1.243 71 G CA -0.033 45.059 45.100 -0.013 0.000 1.053 71 G HN 0.336 8.531 8.290 -0.034 0.074 0.562 72 L N -2.320 118.908 121.223 0.009 0.000 2.221 72 L HA 0.052 4.396 4.340 0.006 0.000 0.202 72 L C 0.661 177.541 176.870 0.017 0.000 1.074 72 L CA 1.464 56.311 54.840 0.010 0.000 0.795 72 L CB 0.456 42.521 42.059 0.010 0.000 0.960 72 L HN -0.584 7.568 8.230 0.012 0.085 0.458 73 K N 0.000 120.416 120.400 0.026 0.000 2.780 73 K HA 0.000 4.333 4.320 0.021 0.000 0.191 73 K CA 0.000 56.304 56.287 0.028 0.000 0.838 73 K CB 0.000 32.521 32.500 0.036 0.000 1.064 73 K HN 0.000 8.269 8.250 0.032 0.000 0.543