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 1qp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVQRGSKVRI LRPESYWFQD VGTVASVDQS GIKYPVIVRF EKVNYSGXXX DATA SEQUENCE XXXXINTNNF AEDELVEVEA PKAKPKK 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 4.492 4.480 0.019 0.000 0.000 1 M C 0.000 176.304 176.300 0.007 0.000 0.000 1 M CA 0.000 55.309 55.300 0.015 0.000 0.000 1 M CB 0.000 32.607 32.600 0.011 0.000 0.000 2 V N 1.717 121.635 119.914 0.007 0.000 3.134 2 V HA 0.121 4.235 4.120 -0.011 0.000 0.313 2 V C -0.700 175.389 176.094 -0.008 0.000 1.069 2 V CA -0.742 61.554 62.300 -0.006 0.000 1.048 2 V CB 1.630 33.447 31.823 -0.010 0.000 1.119 2 V HN 0.073 8.272 8.190 0.015 0.000 0.461 3 Q N 2.591 122.381 119.800 -0.018 0.000 2.240 3 Q HA 0.274 4.607 4.340 -0.010 0.000 0.260 3 Q C -1.512 174.474 176.000 -0.023 0.000 1.018 3 Q CA -1.266 54.527 55.803 -0.017 0.000 0.898 3 Q CB 2.027 30.753 28.738 -0.020 0.000 1.301 3 Q HN -0.049 8.206 8.270 -0.025 0.000 0.469 4 R N 0.715 121.203 120.500 -0.020 0.000 2.459 4 R HA -0.240 4.085 4.340 -0.025 0.000 0.301 4 R C 0.477 176.755 176.300 -0.036 0.000 1.286 4 R CA 0.931 57.016 56.100 -0.025 0.000 1.046 4 R CB -1.008 29.282 30.300 -0.017 0.000 1.071 4 R HN 0.412 8.673 8.270 -0.015 0.000 0.512 5 G N 4.184 112.953 108.800 -0.051 0.000 2.186 5 G HA2 -0.282 3.701 3.960 -0.077 0.000 0.130 5 G HA3 -0.282 3.646 3.960 -0.052 0.000 0.130 5 G C -0.847 174.013 174.900 -0.067 0.000 1.031 5 G CA -0.449 44.613 45.100 -0.063 0.000 0.697 5 G HN 0.039 8.227 8.290 -0.056 0.068 0.494 6 S N 0.011 115.669 115.700 -0.070 0.000 2.694 6 S HA 0.144 4.578 4.470 -0.060 0.000 0.278 6 S C -1.274 173.269 174.600 -0.095 0.000 1.152 6 S CA -0.815 57.343 58.200 -0.069 0.000 1.010 6 S CB 2.351 65.517 63.200 -0.056 0.000 1.104 6 S HN -0.559 7.710 8.310 -0.070 0.000 0.547 7 K N 1.301 121.648 120.400 -0.089 0.000 2.575 7 K HA 0.523 4.922 4.320 -0.141 -0.164 0.236 7 K C -1.330 175.208 176.600 -0.103 0.000 0.976 7 K CA -1.417 54.805 56.287 -0.109 0.000 0.985 7 K CB 0.614 33.060 32.500 -0.090 0.000 1.198 7 K HN 0.117 8.324 8.250 -0.071 0.000 0.464 8 V N -0.542 119.296 119.914 -0.126 0.000 2.815 8 V HA 0.913 5.119 4.120 -0.084 -0.137 0.314 8 V C -1.530 174.485 176.094 -0.133 0.000 1.064 8 V CA -3.266 58.969 62.300 -0.107 0.000 0.952 8 V CB 3.543 35.312 31.823 -0.089 0.000 1.020 8 V HN -0.307 7.787 8.190 -0.160 0.000 0.439 9 R N 0.020 120.455 120.500 -0.108 0.000 2.577 9 R HA 0.293 4.669 4.340 -0.131 -0.115 0.269 9 R C -0.578 175.649 176.300 -0.122 0.000 1.084 9 R CA -1.145 54.881 56.100 -0.123 0.000 1.163 9 R CB 1.926 32.154 30.300 -0.120 0.000 1.100 9 R HN 0.140 8.358 8.270 -0.086 0.000 0.547 10 I N -0.316 120.177 120.570 -0.128 0.000 2.336 10 I HA 0.226 4.476 4.170 -0.091 -0.135 0.292 10 I C -0.485 175.651 176.117 0.032 0.000 0.991 10 I CA -2.361 58.897 61.300 -0.069 0.000 1.227 10 I CB 0.224 38.198 38.000 -0.043 0.000 1.366 10 I HN -0.127 7.998 8.210 -0.142 0.000 0.466 11 L N 5.911 127.249 121.223 0.192 0.000 2.978 11 L HA 0.120 4.728 4.340 0.446 0.000 0.239 11 L C -1.077 176.116 176.870 0.538 0.000 1.293 11 L CA -0.870 54.202 54.840 0.387 0.000 1.085 11 L CB -1.242 40.953 42.059 0.227 0.000 1.432 11 L HN -0.022 8.308 8.230 0.167 0.000 0.512 12 R N 0.594 121.475 120.500 0.634 0.000 2.396 12 R HA 0.403 4.867 4.340 0.207 0.000 0.292 12 R C -1.374 174.950 176.300 0.039 0.000 1.240 12 R CA -3.271 53.037 56.100 0.347 0.000 1.270 12 R CB 0.232 30.796 30.300 0.441 0.000 1.108 12 R HN -0.336 8.287 8.270 0.726 0.083 0.573 13 P HA -0.177 2.715 4.420 -2.547 0.000 0.218 13 P C 0.119 177.152 177.300 -0.444 0.000 1.146 13 P CA 1.860 64.183 63.100 -1.294 0.000 0.813 13 P CB 0.072 31.195 31.700 -0.963 0.000 0.778 14 E N -4.357 115.725 120.200 -0.195 0.000 2.216 14 E HA -0.088 4.207 4.350 -0.091 0.000 0.192 14 E C -0.268 176.332 176.600 -0.000 0.000 0.988 14 E CA 0.676 57.033 56.400 -0.072 0.000 0.834 14 E CB 0.044 29.731 29.700 -0.022 0.000 0.772 14 E HN 0.166 8.396 8.360 -0.160 0.035 0.479 15 S N -0.935 114.815 115.700 0.084 0.000 2.564 15 S HA -0.098 4.449 4.470 0.128 0.000 0.278 15 S C 0.943 175.586 174.600 0.072 0.000 1.333 15 S CA -0.232 58.074 58.200 0.177 0.000 1.048 15 S CB 1.070 64.552 63.200 0.471 0.000 0.900 15 S HN -0.332 7.889 8.310 0.102 0.150 0.505 16 Y N 7.426 127.545 120.300 -0.301 0.000 2.333 16 Y HA -0.129 4.224 4.550 -0.328 0.000 0.290 16 Y C -0.021 175.568 175.900 -0.518 0.000 1.144 16 Y CA 2.286 60.041 58.100 -0.574 0.000 1.228 16 Y CB 0.315 38.086 38.460 -1.149 0.000 0.985 16 Y HN 0.499 8.706 8.280 -0.121 0.000 0.542 17 W N -2.074 119.299 121.300 0.121 0.000 3.121 17 W HA 0.064 4.904 4.660 0.105 -0.117 0.441 17 W C -0.757 175.831 176.519 0.116 0.000 0.878 17 W CA -0.106 57.270 57.345 0.051 0.000 2.101 17 W CB -1.328 27.925 29.460 -0.346 0.000 1.067 17 W HN -0.781 7.433 8.180 0.112 0.033 0.834 18 F N 0.482 120.479 119.950 0.079 0.000 2.496 18 F HA -0.330 4.257 4.527 0.100 0.000 0.344 18 F C 0.641 176.471 175.800 0.049 0.000 1.155 18 F CA 1.039 59.077 58.000 0.063 0.000 1.302 18 F CB 0.882 39.885 39.000 0.005 0.000 1.159 18 F HN -0.710 7.638 8.300 0.242 0.097 0.595 19 Q N -1.395 117.830 119.800 -0.960 0.000 2.457 19 Q HA -0.410 3.534 4.340 -0.661 0.000 0.283 19 Q C -1.962 173.902 176.000 -0.227 0.000 1.234 19 Q CA 1.954 57.375 55.803 -0.637 0.000 0.877 19 Q CB -2.107 26.294 28.738 -0.561 0.000 1.250 19 Q HN 0.319 7.694 8.270 -1.493 0.000 0.481 20 D N -2.196 118.137 120.400 -0.111 0.000 2.738 20 D HA 0.162 4.793 4.640 -0.015 0.000 0.237 20 D C -1.082 175.192 176.300 -0.043 0.000 1.123 20 D CA -1.145 52.859 54.000 0.006 0.000 0.856 20 D CB 3.224 44.144 40.800 0.200 0.000 1.552 20 D HN -0.580 7.701 8.370 -0.125 0.014 0.480 21 V N 3.070 122.942 119.914 -0.070 0.000 2.276 21 V HA -0.017 4.118 4.120 -0.140 -0.099 0.249 21 V C 0.700 176.670 176.094 -0.206 0.000 1.160 21 V CA -0.851 61.372 62.300 -0.127 0.000 1.042 21 V CB -1.484 30.279 31.823 -0.100 0.000 1.224 21 V HN 0.345 8.506 8.190 -0.047 0.000 0.496 22 G N 7.527 116.119 108.800 -0.347 0.000 2.616 22 G HA2 0.360 3.940 3.960 -0.632 0.000 0.268 22 G HA3 0.360 3.615 3.960 -1.174 0.000 0.268 22 G C -1.841 172.770 174.900 -0.481 0.000 1.213 22 G CA -0.813 43.881 45.100 -0.676 0.000 0.926 22 G HN -0.419 7.688 8.290 -0.304 0.000 0.523 23 T N 1.360 115.618 114.554 -0.492 0.000 2.859 23 T HA 0.700 5.149 4.350 -0.236 -0.240 0.281 23 T C -0.357 174.182 174.700 -0.269 0.000 1.005 23 T CA -0.163 61.758 62.100 -0.298 0.000 1.025 23 T CB 2.275 71.003 68.868 -0.234 0.000 0.977 23 T HN -0.446 7.413 8.240 -0.636 0.000 0.458 24 V N 5.438 125.248 119.914 -0.173 0.000 2.530 24 V HA -0.031 4.184 4.120 -0.114 -0.164 0.282 24 V C -0.560 175.484 176.094 -0.084 0.000 1.048 24 V CA 0.254 62.487 62.300 -0.112 0.000 0.997 24 V CB -0.450 31.330 31.823 -0.071 0.000 0.987 24 V HN -0.183 7.917 8.190 -0.150 0.000 0.477 25 A N 8.045 130.828 122.820 -0.061 0.000 1.920 25 A HA 0.180 4.469 4.320 -0.051 0.000 0.209 25 A C -1.239 176.334 177.584 -0.018 0.000 1.229 25 A CA 1.744 53.756 52.037 -0.042 0.000 0.671 25 A CB 1.218 20.197 19.000 -0.035 0.000 0.886 25 A HN 0.582 8.702 8.150 -0.050 0.000 0.461 26 S N -5.925 109.774 115.700 -0.001 0.000 2.615 26 S HA 0.100 4.573 4.470 0.003 0.000 0.268 26 S C -2.587 172.029 174.600 0.027 0.000 1.146 26 S CA -0.744 57.462 58.200 0.009 0.000 0.818 26 S CB 1.624 64.830 63.200 0.010 0.000 1.111 26 S HN -0.751 7.562 8.310 0.005 0.000 0.465 27 V N 0.389 120.319 119.914 0.028 0.000 2.628 27 V HA 0.618 4.935 4.120 0.056 -0.164 0.306 27 V C -0.474 175.642 176.094 0.037 0.000 1.045 27 V CA -1.341 60.983 62.300 0.041 0.000 0.905 27 V CB 2.872 34.717 31.823 0.036 0.000 0.997 27 V HN 0.195 8.397 8.190 0.020 0.000 0.436 28 D N 5.773 126.201 120.400 0.046 0.000 2.473 28 D HA 0.172 4.829 4.640 0.029 0.000 0.226 28 D C -0.948 175.371 176.300 0.032 0.000 1.089 28 D CA -0.435 53.587 54.000 0.036 0.000 0.883 28 D CB 1.298 42.123 40.800 0.041 0.000 1.029 28 D HN 0.699 8.986 8.370 0.060 0.119 0.517 29 Q N 5.204 125.019 119.800 0.025 0.000 2.472 29 Q HA 0.089 4.442 4.340 0.023 0.000 0.227 29 Q C -0.434 175.575 176.000 0.015 0.000 1.156 29 Q CA 0.170 55.985 55.803 0.020 0.000 0.924 29 Q CB -0.373 28.376 28.738 0.018 0.000 1.354 29 Q HN 0.499 8.783 8.270 0.022 0.000 0.525 30 S N 3.734 119.442 115.700 0.013 0.000 3.798 30 S HA 0.224 4.698 4.470 0.007 0.000 0.227 30 S C -0.905 173.696 174.600 0.002 0.000 1.126 30 S CA 0.213 58.417 58.200 0.007 0.000 1.030 30 S CB 1.702 64.906 63.200 0.008 0.000 1.189 30 S HN 0.204 8.523 8.310 0.015 0.000 0.464 31 G N 2.398 111.197 108.800 -0.000 0.000 2.681 31 G HA2 -0.105 3.848 3.960 -0.011 0.000 0.232 31 G HA3 -0.105 3.848 3.960 -0.011 0.000 0.232 31 G C -1.590 173.297 174.900 -0.022 0.000 3.566 31 G CA 0.598 45.691 45.100 -0.011 0.000 0.726 31 G HN -0.230 8.062 8.290 0.004 0.000 0.465 32 I N -3.259 117.294 120.570 -0.029 0.000 3.690 32 I HA 0.571 4.708 4.170 -0.054 0.000 0.280 32 I C -1.052 174.992 176.117 -0.123 0.000 1.145 32 I CA -1.996 59.271 61.300 -0.054 0.000 1.144 32 I CB 2.181 40.169 38.000 -0.019 0.000 1.378 32 I HN -0.359 7.839 8.210 -0.019 0.000 0.478 33 K N -1.241 119.030 120.400 -0.215 0.000 2.314 33 K HA -0.136 3.936 4.320 -0.412 0.000 0.198 33 K C -1.105 175.017 176.600 -0.796 0.000 1.045 33 K CA 1.009 56.985 56.287 -0.520 0.000 0.988 33 K CB 0.632 32.766 32.500 -0.612 0.000 0.783 33 K HN 0.249 8.404 8.250 -0.158 0.000 0.484 34 Y N -1.470 118.828 120.300 -0.003 0.000 2.400 34 Y HA 0.264 4.836 4.550 0.038 0.000 0.335 34 Y C -2.019 173.904 175.900 0.039 0.000 1.066 34 Y CA -3.389 54.722 58.100 0.018 0.000 1.285 34 Y CB 0.428 38.871 38.460 -0.029 0.000 1.103 34 Y HN -0.716 7.518 8.280 -0.077 0.000 0.490 35 P HA -0.203 4.268 4.420 0.085 0.000 0.215 35 P C -0.730 176.648 177.300 0.130 0.000 1.157 35 P CA 0.878 64.048 63.100 0.116 0.000 0.874 35 P CB 0.935 32.690 31.700 0.092 0.000 0.790 36 V N -2.760 117.252 119.914 0.164 0.000 2.498 36 V HA -0.010 4.169 4.120 0.099 0.000 0.279 36 V C -1.016 175.184 176.094 0.176 0.000 1.048 36 V CA 0.126 62.510 62.300 0.139 0.000 0.967 36 V CB 0.382 32.285 31.823 0.133 0.000 0.988 36 V HN -0.691 7.610 8.190 0.201 0.009 0.473 37 I N 7.647 128.294 120.570 0.129 0.000 2.331 37 I HA 0.115 4.411 4.170 0.211 0.000 0.292 37 I C -1.216 174.969 176.117 0.114 0.000 0.998 37 I CA -0.153 61.236 61.300 0.149 0.000 1.267 37 I CB 1.046 39.100 38.000 0.092 0.000 1.386 37 I HN 0.521 8.784 8.210 0.089 0.000 0.476 38 V N 6.685 126.722 119.914 0.206 0.000 2.435 38 V HA 0.451 4.618 4.120 -0.186 -0.159 0.290 38 V C -1.260 174.721 176.094 -0.187 0.000 1.030 38 V CA -1.395 60.858 62.300 -0.079 0.000 0.881 38 V CB 1.664 33.384 31.823 -0.172 0.000 0.983 38 V HN -0.100 8.345 8.190 0.424 0.000 0.445 39 R N 5.018 125.266 120.500 -0.421 0.000 2.532 39 R HA 0.222 4.505 4.340 -0.095 0.000 0.272 39 R C -1.224 174.572 176.300 -0.839 0.000 1.032 39 R CA -0.868 55.018 56.100 -0.356 0.000 1.089 39 R CB 3.057 33.220 30.300 -0.229 0.000 1.098 39 R HN 0.670 8.699 8.270 -0.401 0.000 0.526 40 F N 0.600 120.329 119.950 -0.368 0.000 2.588 40 F HA 0.300 4.626 4.527 -0.334 0.000 0.310 40 F C 0.008 175.665 175.800 -0.237 0.000 1.082 40 F CA -0.455 57.288 58.000 -0.427 0.000 0.929 40 F CB 2.954 41.356 39.000 -0.996 0.000 1.254 40 F HN -0.123 8.136 8.300 -0.069 0.000 0.455 41 E N 1.136 121.349 120.200 0.022 0.000 2.140 41 E HA -0.132 4.227 4.350 0.015 0.000 0.191 41 E C 0.092 176.762 176.600 0.117 0.000 0.973 41 E CA 1.113 57.539 56.400 0.043 0.000 0.829 41 E CB 0.500 30.215 29.700 0.025 0.000 0.781 41 E HN 0.287 8.658 8.360 0.017 0.000 0.466 42 K N -1.167 119.365 120.400 0.220 0.000 2.155 42 K HA 0.021 4.458 4.320 0.196 0.000 0.237 42 K C -1.990 174.864 176.600 0.423 0.000 1.040 42 K CA -0.413 56.056 56.287 0.305 0.000 0.912 42 K CB 1.010 33.758 32.500 0.413 0.000 1.137 42 K HN -0.449 7.948 8.250 0.245 0.000 0.498 43 V N -6.354 113.736 119.914 0.293 0.000 3.184 43 V HA 0.620 5.296 4.120 0.553 -0.225 0.308 43 V C -1.071 174.712 176.094 -0.519 0.000 1.243 43 V CA -3.281 59.138 62.300 0.197 0.000 1.058 43 V CB 3.906 35.748 31.823 0.031 0.000 1.183 43 V HN 0.032 8.321 8.190 0.166 0.000 0.471 44 N N -3.533 114.676 118.700 -0.819 0.000 2.938 44 N HA -0.026 2.159 4.740 -4.258 0.000 0.335 44 N C -0.035 174.869 175.510 -1.011 0.000 1.358 44 N CA -1.270 50.631 53.050 -1.915 0.000 0.812 44 N CB 0.721 38.416 38.487 -1.321 0.000 1.233 44 N HN -0.125 8.066 8.380 -0.314 0.000 0.593 45 Y N -2.741 117.246 120.300 -0.523 0.000 2.333 45 Y HA -0.190 4.290 4.550 -0.117 0.000 0.290 45 Y C 1.067 176.884 175.900 -0.138 0.000 1.144 45 Y CA 2.495 60.489 58.100 -0.175 0.000 1.228 45 Y CB -0.465 37.960 38.460 -0.059 0.000 0.985 45 Y HN 0.118 8.002 8.280 -0.660 0.000 0.542 46 S N -2.812 112.877 115.700 -0.019 0.000 2.310 46 S HA 0.100 4.585 4.470 0.025 0.000 0.205 46 S C -0.331 174.254 174.600 -0.024 0.000 1.020 46 S CA 0.731 58.929 58.200 -0.002 0.000 0.939 46 S CB 1.058 64.261 63.200 0.006 0.000 0.919 46 S HN -0.241 8.084 8.310 -0.092 -0.070 0.501 56 N N -0.008 118.718 118.700 0.045 0.000 2.361 56 N HA 0.133 4.731 4.740 -0.237 0.000 0.253 56 N C -1.943 173.512 175.510 -0.093 0.000 1.413 56 N CA -0.143 52.857 53.050 -0.084 0.000 0.821 56 N CB 2.030 40.521 38.487 0.008 0.000 1.380 56 N HN 0.182 8.589 8.380 0.044 0.000 0.493 57 T N -4.509 109.996 114.554 -0.083 0.000 3.566 57 T HA 0.313 4.716 4.350 0.090 0.000 0.330 57 T C -1.629 173.107 174.700 0.061 0.000 0.877 57 T CA -0.854 61.263 62.100 0.027 0.000 1.030 57 T CB 1.488 70.373 68.868 0.028 0.000 1.033 57 T HN -0.403 7.789 8.240 -0.081 0.000 0.463 58 N N 3.694 122.493 118.700 0.166 0.000 2.906 58 N HA 0.366 5.157 4.740 0.086 0.000 0.327 58 N C -2.299 173.338 175.510 0.212 0.000 1.344 58 N CA -1.769 51.379 53.050 0.164 0.000 0.823 58 N CB 3.999 42.600 38.487 0.189 0.000 1.351 58 N HN -0.195 8.382 8.380 0.329 0.000 0.604 59 N N -1.782 116.867 118.700 -0.084 0.000 2.296 59 N HA 0.280 5.240 4.740 0.225 -0.084 0.294 59 N C -1.714 173.454 175.510 -0.571 0.000 1.033 59 N CA -0.228 52.820 53.050 -0.003 0.000 0.839 59 N CB 2.315 40.878 38.487 0.126 0.000 1.395 59 N HN 0.162 8.368 8.380 -0.290 0.000 0.479 60 F N -0.027 119.867 119.950 -0.093 0.000 2.611 60 F HA 0.165 4.038 4.527 -1.090 0.000 0.324 60 F C -1.638 174.229 175.800 0.112 0.000 1.061 60 F CA -1.599 56.222 58.000 -0.298 0.000 0.954 60 F CB 4.139 43.071 39.000 -0.115 0.000 1.301 60 F HN 0.596 9.146 8.300 0.418 0.000 0.482 61 A N -0.617 122.463 122.820 0.432 0.000 2.293 61 A HA 0.368 4.886 4.320 0.329 0.000 0.302 61 A C 0.765 178.488 177.584 0.233 0.000 1.119 61 A CA -1.700 50.558 52.037 0.368 0.000 0.823 61 A CB 1.154 20.393 19.000 0.398 0.000 1.097 61 A HN -0.200 8.360 8.150 0.362 -0.193 0.491 62 E N 1.221 121.519 120.200 0.164 0.000 2.209 62 E HA -0.420 3.990 4.350 0.099 0.000 0.196 62 E C 0.483 177.146 176.600 0.104 0.000 0.993 62 E CA 2.852 59.318 56.400 0.110 0.000 0.819 62 E CB -0.504 29.245 29.700 0.081 0.000 0.745 62 E HN 0.697 9.151 8.360 0.156 0.000 0.477 63 D N -2.892 117.581 120.400 0.121 0.000 2.219 63 D HA -0.197 4.494 4.640 0.085 0.000 0.205 63 D C 1.001 177.377 176.300 0.126 0.000 0.970 63 D CA 1.647 55.712 54.000 0.109 0.000 0.851 63 D CB -0.625 40.242 40.800 0.112 0.000 0.943 63 D HN 0.313 8.739 8.370 0.138 0.027 0.488 64 E N -1.093 119.207 120.200 0.167 0.000 2.370 64 E HA 0.138 4.591 4.350 0.171 0.000 0.194 64 E C -1.900 174.779 176.600 0.133 0.000 1.057 64 E CA -0.398 56.112 56.400 0.184 0.000 1.011 64 E CB -0.072 29.788 29.700 0.266 0.000 1.132 64 E HN -0.363 7.953 8.360 0.191 0.158 0.450 65 L N -1.585 119.689 121.223 0.085 0.000 2.438 65 L HA 0.736 5.333 4.340 -0.004 -0.259 0.270 65 L C -0.948 175.929 176.870 0.011 0.000 0.972 65 L CA -1.233 53.621 54.840 0.024 0.000 0.831 65 L CB 3.524 45.593 42.059 0.017 0.000 1.273 65 L HN -0.769 7.417 8.230 0.090 0.098 0.405 66 V N 2.845 122.752 119.914 -0.013 0.000 2.547 66 V HA 0.167 4.286 4.120 -0.002 0.000 0.299 66 V C -0.765 175.310 176.094 -0.032 0.000 1.040 66 V CA -1.426 60.865 62.300 -0.015 0.000 0.913 66 V CB 2.962 34.774 31.823 -0.017 0.000 0.992 66 V HN -0.155 8.017 8.190 -0.030 0.000 0.449 67 E N 7.090 127.275 120.200 -0.025 0.000 2.166 67 E HA -0.096 4.229 4.350 -0.042 0.000 0.279 67 E C -0.468 176.110 176.600 -0.035 0.000 1.095 67 E CA 0.761 57.141 56.400 -0.032 0.000 0.888 67 E CB -0.104 29.583 29.700 -0.022 0.000 1.041 67 E HN 0.367 8.718 8.360 -0.015 0.000 0.414 68 V N 2.283 122.170 119.914 -0.046 0.000 2.776 68 V HA 0.235 4.333 4.120 -0.037 0.000 0.332 68 V C -0.673 175.396 176.094 -0.042 0.000 1.201 68 V CA -2.227 60.046 62.300 -0.044 0.000 1.401 68 V CB -0.101 31.689 31.823 -0.055 0.000 1.552 68 V HN -0.064 8.094 8.190 -0.055 0.000 0.605 69 E N 2.104 122.282 120.200 -0.037 0.000 2.345 69 E HA 0.055 4.382 4.350 -0.038 0.000 0.259 69 E C 0.056 176.639 176.600 -0.028 0.000 1.117 69 E CA -0.406 55.973 56.400 -0.034 0.000 0.913 69 E CB 1.588 31.269 29.700 -0.031 0.000 1.057 69 E HN -0.103 8.176 8.360 -0.034 0.061 0.432 70 A N 3.179 125.983 122.820 -0.026 0.000 2.249 70 A HA 0.243 4.551 4.320 -0.021 0.000 0.281 70 A C -1.833 175.740 177.584 -0.018 0.000 1.127 70 A CA -1.103 50.921 52.037 -0.022 0.000 0.833 70 A CB -0.983 18.005 19.000 -0.021 0.000 1.140 70 A HN 0.102 8.236 8.150 -0.028 0.000 0.502 71 P HA -0.050 4.362 4.420 -0.013 0.000 0.266 71 P C -1.658 175.634 177.300 -0.013 0.000 1.193 71 P CA 0.041 63.133 63.100 -0.013 0.000 0.770 71 P CB 0.470 32.163 31.700 -0.012 0.000 0.836 72 K N 0.919 121.312 120.400 -0.012 0.000 2.502 72 K HA 0.216 4.529 4.320 -0.012 0.000 0.257 72 K C -1.064 175.530 176.600 -0.009 0.000 0.938 72 K CA -0.854 55.426 56.287 -0.011 0.000 0.819 72 K CB 2.425 34.917 32.500 -0.013 0.000 1.333 72 K HN 0.036 8.279 8.250 -0.011 0.000 0.434 73 A N 2.340 125.155 122.820 -0.009 0.000 2.366 73 A HA 0.185 4.501 4.320 -0.007 0.000 0.272 73 A C -0.044 177.536 177.584 -0.007 0.000 1.135 73 A CA -0.042 51.990 52.037 -0.007 0.000 0.804 73 A CB 0.438 19.434 19.000 -0.007 0.000 1.064 73 A HN 0.201 8.346 8.150 -0.009 0.000 0.499 74 K N 2.587 122.984 120.400 -0.006 0.000 2.185 74 K HA 0.402 4.718 4.320 -0.006 0.000 0.240 74 K C -2.136 174.462 176.600 -0.005 0.000 0.983 74 K CA -2.119 54.165 56.287 -0.006 0.000 0.873 74 K CB 0.366 32.863 32.500 -0.005 0.000 1.118 74 K HN 0.166 8.413 8.250 -0.006 0.000 0.441 75 P HA -0.090 4.328 4.420 -0.004 0.000 0.273 75 P C -1.042 176.256 177.300 -0.003 0.000 1.252 75 P CA -0.103 62.994 63.100 -0.004 0.000 0.809 75 P CB 0.345 32.043 31.700 -0.003 0.000 1.017 76 K N -3.011 117.387 120.400 -0.003 0.000 1.497 76 K HA -0.255 4.063 4.320 -0.002 0.000 0.694 76 K C -0.749 175.849 176.600 -0.003 0.000 1.790 76 K CA 1.370 57.655 56.287 -0.003 0.000 1.194 76 K CB -0.481 32.018 32.500 -0.002 0.000 2.108 76 K HN 0.265 8.513 8.250 -0.003 0.000 0.560 77 K N 0.000 120.399 120.400 -0.002 0.000 0.000 77 K HA 0.000 4.318 4.320 -0.003 0.000 0.000 77 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 77 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 77 K HN 0.000 8.249 8.250 -0.002 0.000 0.000