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 1x4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSRS KQKSRRRCFQ CQTKLELVQQ ELGSCRCGYV FCMLHRLPEQ DATA SEQUENCE HDCTFDHMGR GSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 3.470 119.171 115.700 0.001 0.000 2.622 2 S HA 0.415 4.886 4.470 0.002 0.000 0.283 2 S C -0.461 174.140 174.600 0.002 0.000 1.197 2 S CA -0.146 58.055 58.200 0.001 0.000 1.146 2 S CB 0.201 63.402 63.200 0.001 0.000 1.007 2 S HN 0.154 8.464 8.310 0.001 0.000 0.478 3 S N 2.752 118.454 115.700 0.002 0.000 2.747 3 S HA 0.421 4.893 4.470 0.003 0.000 0.300 3 S C -0.762 173.840 174.600 0.004 0.000 1.121 3 S CA -0.180 58.022 58.200 0.003 0.000 0.995 3 S CB 1.110 64.312 63.200 0.003 0.000 1.113 3 S HN 0.381 8.692 8.310 0.002 0.000 0.547 4 G N 1.923 110.725 108.800 0.004 0.000 2.594 4 G HA2 -0.148 3.815 3.960 0.005 0.000 0.422 4 G HA3 -0.148 3.815 3.960 0.005 0.000 0.422 4 G C -1.051 173.853 174.900 0.006 0.000 1.190 4 G CA -0.635 44.468 45.100 0.005 0.000 1.234 4 G HN 0.042 8.334 8.290 0.004 0.000 0.584 5 S N 2.652 118.356 115.700 0.007 0.000 2.898 5 S HA 0.216 4.692 4.470 0.010 0.000 0.324 5 S C -0.414 174.192 174.600 0.010 0.000 1.171 5 S CA 0.611 58.816 58.200 0.009 0.000 1.288 5 S CB 0.015 63.221 63.200 0.010 0.000 1.490 5 S HN 0.043 8.357 8.310 0.007 0.000 0.570 6 S N 3.949 119.654 115.700 0.010 0.000 2.632 6 S HA 0.239 4.715 4.470 0.010 0.000 0.289 6 S C 0.003 174.610 174.600 0.011 0.000 1.115 6 S CA -0.552 57.654 58.200 0.009 0.000 0.889 6 S CB 1.288 64.492 63.200 0.007 0.000 1.116 6 S HN -0.119 8.181 8.310 0.009 0.016 0.486 7 G N 3.900 112.706 108.800 0.011 0.000 2.559 7 G HA2 -0.169 3.797 3.960 0.010 0.000 0.282 7 G HA3 -0.169 3.798 3.960 0.011 0.000 0.282 7 G C -1.232 173.677 174.900 0.015 0.000 1.177 7 G CA 0.123 45.230 45.100 0.011 0.000 0.960 7 G HN 0.209 8.505 8.290 0.010 0.000 0.540 8 S N 2.474 118.185 115.700 0.018 0.000 2.540 8 S HA 0.086 4.573 4.470 0.027 0.000 0.275 8 S C -0.846 173.773 174.600 0.031 0.000 1.123 8 S CA -0.369 57.846 58.200 0.025 0.000 0.907 8 S CB 1.762 64.977 63.200 0.025 0.000 1.081 8 S HN 0.193 8.512 8.310 0.016 0.000 0.476 9 R N 3.664 124.188 120.500 0.040 0.000 2.402 9 R HA 0.264 4.626 4.340 0.037 0.000 0.290 9 R C -1.064 175.278 176.300 0.070 0.000 1.321 9 R CA 0.042 56.169 56.100 0.044 0.000 1.283 9 R CB -0.679 29.643 30.300 0.036 0.000 1.111 9 R HN 0.393 8.689 8.270 0.043 0.000 0.578 10 S N 3.179 118.928 115.700 0.081 0.000 2.759 10 S HA 0.151 4.723 4.470 0.171 0.000 0.310 10 S C -0.820 173.857 174.600 0.128 0.000 1.123 10 S CA -0.909 57.374 58.200 0.139 0.000 0.959 10 S CB 1.273 64.561 63.200 0.146 0.000 1.172 10 S HN 0.224 8.571 8.310 0.062 0.000 0.539 11 K N -0.144 120.387 120.400 0.219 0.000 2.424 11 K HA 0.143 4.471 4.320 0.013 0.000 0.198 11 K C -0.063 176.636 176.600 0.166 0.000 1.190 11 K CA 0.703 57.045 56.287 0.092 0.000 0.935 11 K CB 1.031 33.443 32.500 -0.146 0.000 1.087 11 K HN 0.497 8.976 8.250 0.381 0.000 0.524 12 Q N 0.669 120.714 119.800 0.407 0.000 2.815 12 Q HA -0.024 4.497 4.340 0.302 0.000 0.235 12 Q C 0.306 176.361 176.000 0.092 0.000 1.354 12 Q CA -0.683 55.300 55.803 0.300 0.000 0.953 12 Q CB -1.612 27.259 28.738 0.223 0.000 1.613 12 Q HN 0.052 8.660 8.270 0.564 0.000 0.572 13 K N 3.284 123.721 120.400 0.062 0.000 2.076 13 K HA -0.065 4.267 4.320 0.019 0.000 0.204 13 K C 0.752 177.354 176.600 0.003 0.000 1.051 13 K CA 1.115 57.416 56.287 0.023 0.000 0.949 13 K CB 0.588 33.097 32.500 0.015 0.000 0.726 13 K HN -0.084 8.171 8.250 0.066 0.035 0.443 14 S N 0.163 115.866 115.700 0.006 0.000 2.539 14 S HA 0.389 4.848 4.470 -0.018 0.000 0.235 14 S C 0.062 174.656 174.600 -0.011 0.000 1.326 14 S CA -1.828 56.367 58.200 -0.007 0.000 1.183 14 S CB 1.278 64.476 63.200 -0.003 0.000 1.073 14 S HN -0.361 7.989 8.310 0.020 -0.027 0.480 15 R N 6.882 127.360 120.500 -0.037 0.000 2.153 15 R HA -0.433 3.980 4.340 -0.064 -0.111 0.252 15 R C 1.021 177.299 176.300 -0.037 0.000 1.158 15 R CA 2.394 58.458 56.100 -0.059 0.000 0.975 15 R CB -0.937 29.305 30.300 -0.095 0.000 0.871 15 R HN 0.646 8.886 8.270 -0.049 0.000 0.450 16 R N -2.268 118.217 120.500 -0.024 0.000 2.153 16 R HA -0.356 3.975 4.340 -0.015 0.000 0.252 16 R C 0.468 176.770 176.300 0.003 0.000 1.158 16 R CA 2.696 58.789 56.100 -0.011 0.000 0.975 16 R CB 0.027 30.323 30.300 -0.007 0.000 0.871 16 R HN 0.005 8.235 8.270 -0.026 0.025 0.450 17 R N -4.467 116.041 120.500 0.012 0.000 2.668 17 R HA 0.465 4.996 4.340 0.037 -0.168 0.279 17 R C -0.502 175.832 176.300 0.056 0.000 0.976 17 R CA -1.652 54.469 56.100 0.034 0.000 0.978 17 R CB 2.248 32.567 30.300 0.032 0.000 1.133 17 R HN -0.129 8.024 8.270 0.008 0.122 0.484 18 C N 0.684 120.043 119.300 0.099 0.000 2.867 18 C HA -0.222 4.491 4.460 0.153 -0.162 0.385 18 C C 1.783 176.891 174.990 0.197 0.000 1.270 18 C CA 2.087 61.212 59.018 0.178 0.000 2.000 18 C CB 0.583 28.484 27.740 0.268 0.000 2.664 18 C HN 0.011 8.345 8.230 0.095 -0.048 0.730 19 F N 2.679 122.694 119.950 0.108 0.000 2.695 19 F HA 0.147 4.720 4.527 0.077 0.000 0.303 19 F C -0.590 175.301 175.800 0.152 0.000 1.091 19 F CA 1.152 59.218 58.000 0.109 0.000 1.300 19 F CB 0.714 39.748 39.000 0.057 0.000 1.071 19 F HN 0.377 8.973 8.300 0.494 0.000 0.578 20 Q N -1.260 118.664 119.800 0.206 0.000 2.532 20 Q HA 0.208 4.409 4.340 -0.230 0.000 0.247 20 Q C 0.493 176.491 176.000 -0.002 0.000 0.872 20 Q CA 1.576 57.371 55.803 -0.014 0.000 0.963 20 Q CB 2.119 30.805 28.738 -0.087 0.000 1.159 20 Q HN -0.420 8.022 8.270 0.383 0.057 0.598 21 C N -2.795 116.594 119.300 0.150 0.000 3.065 21 C HA 0.300 4.813 4.460 0.088 0.000 0.285 21 C C -0.643 174.399 174.990 0.087 0.000 1.257 21 C CA -1.425 57.678 59.018 0.141 0.000 1.691 21 C CB 1.618 29.504 27.740 0.243 0.000 2.089 21 C HN -0.739 7.650 8.230 0.265 0.000 0.630 22 Q N -1.692 118.159 119.800 0.085 0.000 2.475 22 Q HA -0.476 4.131 4.340 0.061 -0.231 0.280 22 Q C -0.900 175.134 176.000 0.057 0.000 1.234 22 Q CA 0.591 56.426 55.803 0.054 0.000 0.873 22 Q CB -2.787 25.959 28.738 0.013 0.000 1.256 22 Q HN 0.045 8.386 8.270 0.118 0.000 0.475 23 T N -0.891 113.712 114.554 0.081 0.000 2.874 23 T HA -0.078 4.300 4.350 0.047 0.000 0.281 23 T C -0.912 173.818 174.700 0.050 0.000 0.994 23 T CA -0.537 61.600 62.100 0.062 0.000 1.015 23 T CB 1.331 70.240 68.868 0.068 0.000 1.028 23 T HN -0.700 7.599 8.240 0.116 0.010 0.523 24 K N 3.127 123.548 120.400 0.035 0.000 2.379 24 K HA -0.088 4.247 4.320 0.024 0.000 0.284 24 K C -0.641 175.976 176.600 0.028 0.000 1.044 24 K CA 0.826 57.128 56.287 0.026 0.000 0.974 24 K CB -0.009 32.502 32.500 0.018 0.000 0.962 24 K HN 0.217 8.486 8.250 0.032 0.000 0.474 25 L N 6.190 127.428 121.223 0.025 0.000 2.305 25 L HA 0.164 4.521 4.340 0.029 0.000 0.284 25 L C -0.548 176.331 176.870 0.014 0.000 1.013 25 L CA -1.011 53.844 54.840 0.025 0.000 0.819 25 L CB 1.091 43.166 42.059 0.027 0.000 1.227 25 L HN -0.229 8.013 8.230 0.021 0.000 0.417 26 E N 2.084 122.292 120.200 0.014 0.000 2.410 26 E HA -0.136 4.218 4.350 0.007 0.000 0.255 26 E C 1.310 177.914 176.600 0.006 0.000 1.194 26 E CA -0.258 56.147 56.400 0.008 0.000 0.955 26 E CB 0.508 30.213 29.700 0.008 0.000 0.988 26 E HN 0.183 8.553 8.360 0.017 0.000 0.461 27 L N 0.556 121.781 121.223 0.002 0.000 2.051 27 L HA -0.272 4.215 4.340 -0.003 -0.148 0.214 27 L C 2.726 179.596 176.870 0.000 0.000 1.076 27 L CA 3.648 58.487 54.840 -0.001 0.000 0.758 27 L CB -0.726 41.332 42.059 -0.002 0.000 0.890 27 L HN 0.375 8.607 8.230 0.002 0.000 0.433 28 V N -1.656 118.260 119.914 0.003 0.000 2.323 28 V HA -0.380 3.741 4.120 0.002 0.000 0.244 28 V C 1.399 177.499 176.094 0.009 0.000 1.041 28 V CA 3.123 65.426 62.300 0.005 0.000 1.025 28 V CB -0.069 31.757 31.823 0.006 0.000 0.656 28 V HN -0.226 7.955 8.190 0.004 0.011 0.451 29 Q N -1.213 118.595 119.800 0.013 0.000 1.985 29 Q HA -0.455 3.902 4.340 0.028 0.000 0.207 29 Q C 2.647 178.658 176.000 0.019 0.000 0.996 29 Q CA 3.702 59.519 55.803 0.023 0.000 0.851 29 Q CB -0.579 28.176 28.738 0.028 0.000 0.921 29 Q HN 0.002 8.279 8.270 0.012 0.000 0.418 30 Q N -3.046 116.760 119.800 0.009 0.000 2.224 30 Q HA -0.413 3.923 4.340 -0.006 0.000 0.213 30 Q C 2.712 178.706 176.000 -0.010 0.000 0.998 30 Q CA 3.143 58.944 55.803 -0.005 0.000 0.895 30 Q CB -0.486 28.245 28.738 -0.011 0.000 0.926 30 Q HN 0.141 8.417 8.270 0.009 0.000 0.417 31 E N -1.302 118.895 120.200 -0.004 0.000 2.042 31 E HA -0.177 4.164 4.350 -0.015 0.000 0.189 31 E C 1.620 178.223 176.600 0.004 0.000 0.974 31 E CA 1.895 58.291 56.400 -0.006 0.000 0.806 31 E CB 0.021 29.718 29.700 -0.006 0.000 0.769 31 E HN -0.701 7.527 8.360 0.000 0.132 0.451 32 L N -1.682 119.550 121.223 0.015 0.000 1.961 32 L HA -0.244 4.109 4.340 0.021 0.000 0.210 32 L C 1.859 178.762 176.870 0.054 0.000 1.072 32 L CA 2.692 57.549 54.840 0.028 0.000 0.749 32 L CB -0.165 41.912 42.059 0.029 0.000 0.889 32 L HN 0.148 8.329 8.230 0.014 0.057 0.432 33 G N -5.479 103.363 108.800 0.070 0.000 2.505 33 G HA2 -0.321 3.741 3.960 0.170 0.000 0.220 33 G HA3 -0.321 3.948 3.960 0.122 -0.235 0.220 33 G C -0.366 174.609 174.900 0.126 0.000 1.145 33 G CA 1.087 46.264 45.100 0.127 0.000 0.761 33 G HN -0.110 8.112 8.290 0.055 0.101 0.571 34 S N -0.189 115.530 115.700 0.032 0.000 2.536 34 S HA -0.369 4.043 4.470 -0.097 0.000 0.294 34 S C -0.543 174.086 174.600 0.049 0.000 1.289 34 S CA 1.318 59.507 58.200 -0.019 0.000 1.035 34 S CB 0.194 63.371 63.200 -0.038 0.000 0.783 34 S HN -0.752 7.561 8.310 0.017 0.007 0.497 35 C N 4.497 123.812 119.300 0.025 0.000 3.119 35 C HA 0.199 4.740 4.460 0.134 0.000 0.359 35 C C 0.615 175.601 174.990 -0.007 0.000 1.486 35 C CA -1.971 57.113 59.018 0.110 0.000 1.556 35 C CB 3.124 31.052 27.740 0.312 0.000 2.063 35 C HN -0.275 7.915 8.230 -0.067 0.000 0.454 36 R N -0.068 120.401 120.500 -0.052 0.000 2.112 36 R HA 0.065 4.264 4.340 -0.236 0.000 0.216 36 R C 1.316 177.464 176.300 -0.254 0.000 1.080 36 R CA 1.877 57.801 56.100 -0.293 0.000 0.996 36 R CB 0.075 29.975 30.300 -0.668 0.000 0.902 36 R HN 0.422 8.719 8.270 0.045 0.000 0.449 37 C N -2.859 116.416 119.300 -0.041 0.000 2.401 37 C HA -0.121 4.511 4.460 0.287 0.000 0.276 37 C C 0.678 175.741 174.990 0.122 0.000 1.233 37 C CA 1.134 60.251 59.018 0.165 0.000 1.753 37 C CB -0.836 27.065 27.740 0.268 0.000 2.029 37 C HN 0.196 8.450 8.230 0.040 0.000 0.478 38 G N -0.743 108.083 108.800 0.043 0.000 2.215 38 G HA2 -0.189 3.683 3.960 -0.147 0.000 0.187 38 G HA3 -0.189 3.696 3.960 -0.126 0.000 0.187 38 G C -1.605 173.062 174.900 -0.389 0.000 1.039 38 G CA -0.531 44.493 45.100 -0.128 0.000 0.771 38 G HN -0.101 8.211 8.290 0.045 0.006 0.507 39 Y N -1.204 118.898 120.300 -0.331 0.000 2.524 39 Y HA 0.169 4.445 4.550 -0.457 0.000 0.347 39 Y C -1.880 173.487 175.900 -0.889 0.000 1.005 39 Y CA -1.319 56.403 58.100 -0.630 0.000 1.025 39 Y CB 3.598 41.499 38.460 -0.932 0.000 1.275 39 Y HN -0.859 7.399 8.280 -0.037 0.000 0.460 40 V N 0.357 119.847 119.914 -0.707 0.000 2.459 40 V HA 0.102 3.939 4.120 -0.472 0.000 0.295 40 V C -1.298 174.384 176.094 -0.687 0.000 1.029 40 V CA -0.448 61.508 62.300 -0.574 0.000 0.874 40 V CB 1.576 33.260 31.823 -0.232 0.000 0.985 40 V HN 0.289 8.180 8.190 -0.498 0.000 0.438 41 F N 2.705 122.702 119.950 0.078 0.000 2.712 41 F HA 0.318 4.950 4.527 0.176 0.000 0.367 41 F C -0.331 175.540 175.800 0.119 0.000 1.132 41 F CA -1.871 56.212 58.000 0.139 0.000 1.066 41 F CB 3.309 42.413 39.000 0.173 0.000 1.416 41 F HN -0.036 8.243 8.300 -0.035 0.000 0.515 42 C N -3.293 116.217 119.300 0.351 0.000 2.411 42 C HA 0.392 5.023 4.460 0.139 -0.088 0.358 42 C C 1.024 176.096 174.990 0.136 0.000 1.349 42 C CA -2.238 56.887 59.018 0.178 0.000 2.326 42 C CB 2.520 30.328 27.740 0.113 0.000 2.166 42 C HN 0.173 8.682 8.230 0.464 0.000 0.609 43 M N 0.260 119.898 119.600 0.064 0.000 2.629 43 M HA -0.253 4.265 4.480 0.064 0.000 0.257 43 M C 0.575 176.877 176.300 0.003 0.000 1.071 43 M CA 2.626 57.950 55.300 0.040 0.000 1.077 43 M CB -0.360 32.251 32.600 0.019 0.000 1.423 43 M HN 0.156 8.692 8.290 0.049 -0.217 0.508 44 L N -5.152 116.036 121.223 -0.059 0.000 2.470 44 L HA -0.110 4.168 4.340 -0.104 0.000 0.219 44 L C 0.877 177.636 176.870 -0.185 0.000 1.071 44 L CA 0.906 55.638 54.840 -0.180 0.000 0.850 44 L CB 0.385 42.237 42.059 -0.345 0.000 1.040 44 L HN -0.744 7.372 8.230 -0.047 0.085 0.475 45 H N -3.681 115.448 119.070 0.098 0.000 2.581 45 H HA 0.189 4.750 4.556 0.008 0.000 0.275 45 H C 0.710 176.090 175.328 0.086 0.000 1.126 45 H CA -0.443 55.643 56.048 0.064 0.000 1.097 45 H CB 0.984 30.806 29.762 0.100 0.000 1.626 45 H HN -0.621 7.575 8.280 0.042 0.109 0.565 46 R N 0.114 120.767 120.500 0.254 0.000 2.092 46 R HA -0.230 4.421 4.340 0.519 0.000 0.231 46 R C -0.259 176.193 176.300 0.253 0.000 1.119 46 R CA 2.177 58.464 56.100 0.310 0.000 0.970 46 R CB -0.329 30.093 30.300 0.203 0.000 0.864 46 R HN -0.405 7.903 8.270 0.176 0.067 0.440 47 L N -0.710 120.590 121.223 0.127 0.000 2.483 47 L HA -0.010 4.374 4.340 0.073 0.000 0.275 47 L C -0.552 176.266 176.870 -0.088 0.000 1.220 47 L CA -1.775 53.095 54.840 0.049 0.000 0.833 47 L CB -0.601 41.461 42.059 0.004 0.000 1.102 47 L HN -0.510 7.769 8.230 0.105 0.014 0.490 48 P HA -0.187 3.599 4.420 -1.056 0.000 0.214 48 P C 1.583 178.537 177.300 -0.576 0.000 1.162 48 P CA 2.224 65.044 63.100 -0.466 0.000 0.874 48 P CB 0.197 31.948 31.700 0.086 0.000 0.784 49 E N -2.236 117.820 120.200 -0.240 0.000 2.219 49 E HA -0.442 3.807 4.350 -0.168 0.000 0.198 49 E C 2.146 178.630 176.600 -0.194 0.000 0.998 49 E CA 3.190 59.485 56.400 -0.174 0.000 0.818 49 E CB -1.910 27.744 29.700 -0.078 0.000 0.741 49 E HN 0.487 8.772 8.360 -0.125 0.000 0.477 50 Q N -0.534 119.142 119.800 -0.206 0.000 2.084 50 Q HA -0.191 4.125 4.340 -0.040 0.000 0.202 50 Q C 1.003 176.908 176.000 -0.159 0.000 0.978 50 Q CA 2.424 58.164 55.803 -0.105 0.000 0.844 50 Q CB -0.220 28.527 28.738 0.016 0.000 0.898 50 Q HN 0.639 8.749 8.270 -0.217 0.030 0.426 51 H N -4.827 114.086 119.070 -0.261 0.000 2.490 51 H HA 0.384 4.800 4.556 -0.235 0.000 0.285 51 H C -1.332 173.882 175.328 -0.189 0.000 1.127 51 H CA -2.140 53.721 56.048 -0.312 0.000 0.993 51 H CB -0.379 28.970 29.762 -0.689 0.000 1.653 51 H HN -0.670 7.052 8.280 -0.782 0.089 0.557 52 D N -1.829 118.426 120.400 -0.242 0.000 2.730 52 D HA -0.467 4.074 4.640 -0.166 0.000 0.227 52 D C -0.738 175.486 176.300 -0.128 0.000 1.196 52 D CA 1.330 55.235 54.000 -0.158 0.000 0.620 52 D CB -2.308 38.451 40.800 -0.069 0.000 1.012 52 D HN -0.538 7.521 8.370 -0.241 0.166 0.411 53 C N -1.680 117.452 119.300 -0.280 0.000 2.348 53 C HA -0.332 4.298 4.460 0.283 0.000 0.391 53 C C 1.265 176.260 174.990 0.008 0.000 1.463 53 C CA 1.435 60.441 59.018 -0.020 0.000 1.550 53 C CB -0.066 27.642 27.740 -0.053 0.000 2.539 53 C HN -0.062 7.654 8.230 -0.657 0.120 0.588 54 T N 5.524 120.126 114.554 0.080 0.000 2.978 54 T HA -0.015 4.333 4.350 -0.004 0.000 0.262 54 T C 0.366 175.083 174.700 0.027 0.000 1.063 54 T CA 1.623 63.746 62.100 0.038 0.000 1.140 54 T CB 0.552 69.451 68.868 0.052 0.000 0.886 54 T HN 0.267 8.595 8.240 0.145 0.000 0.470 55 F N 1.613 121.525 119.950 -0.065 0.000 2.586 55 F HA -0.171 4.321 4.527 -0.058 0.000 0.335 55 F C -0.476 175.191 175.800 -0.221 0.000 1.210 55 F CA 1.014 58.950 58.000 -0.106 0.000 1.359 55 F CB 0.914 39.869 39.000 -0.075 0.000 1.142 55 F HN -0.691 7.771 8.300 0.270 0.000 0.606 56 D N 3.007 123.202 120.400 -0.341 0.000 2.454 56 D HA 0.165 4.689 4.640 -0.193 0.000 0.247 56 D C -0.594 175.715 176.300 0.015 0.000 1.129 56 D CA -1.118 52.760 54.000 -0.203 0.000 0.877 56 D CB 0.576 41.240 40.800 -0.225 0.000 1.082 56 D HN 0.121 7.871 8.370 -1.033 0.000 0.537 57 H N 2.703 121.893 119.070 0.200 0.000 2.387 57 H HA -0.170 4.550 4.556 0.274 0.000 0.299 57 H C 0.970 176.361 175.328 0.105 0.000 1.090 57 H CA 1.546 57.704 56.048 0.183 0.000 1.332 57 H CB 0.194 30.026 29.762 0.117 0.000 1.386 57 H HN 0.467 8.562 8.280 -0.308 0.000 0.516 58 M N 1.049 120.745 119.600 0.160 0.000 3.042 58 M HA -0.156 4.383 4.480 0.098 0.000 0.283 58 M C -0.387 175.943 176.300 0.051 0.000 1.473 58 M CA 0.163 55.516 55.300 0.089 0.000 1.583 58 M CB -0.881 31.751 32.600 0.053 0.000 1.221 58 M HN -0.265 8.089 8.290 0.129 0.012 0.518 59 G N -0.317 108.523 108.800 0.066 0.000 3.407 59 G HA2 0.366 4.332 3.960 0.010 0.000 0.187 59 G HA3 0.366 4.355 3.960 0.049 0.000 0.187 59 G C -1.335 173.587 174.900 0.037 0.000 1.262 59 G CA -0.980 44.143 45.100 0.038 0.000 0.808 59 G HN -0.310 8.016 8.290 0.095 0.021 0.687 60 R N -0.902 119.622 120.500 0.040 0.000 3.387 60 R HA -0.223 4.136 4.340 0.032 0.000 0.254 60 R C -0.711 175.601 176.300 0.021 0.000 1.006 60 R CA 0.159 56.278 56.100 0.033 0.000 0.677 60 R CB -1.161 29.162 30.300 0.038 0.000 1.063 60 R HN 0.377 8.675 8.270 0.047 0.000 0.453 61 G N -2.453 106.355 108.800 0.013 0.000 2.423 61 G HA2 -0.238 3.724 3.960 0.004 0.000 0.684 61 G HA3 -0.238 3.727 3.960 0.009 0.000 0.684 61 G C -2.351 172.550 174.900 0.003 0.000 1.309 61 G CA -0.705 44.399 45.100 0.007 0.000 0.950 61 G HN -0.329 7.956 8.290 0.011 0.011 0.587 62 S N -1.315 114.385 115.700 -0.000 0.000 2.564 62 S HA 0.353 4.821 4.470 -0.003 0.000 0.274 62 S C -0.824 173.775 174.600 -0.002 0.000 1.124 62 S CA -0.252 57.946 58.200 -0.004 0.000 0.869 62 S CB 0.974 64.169 63.200 -0.009 0.000 1.105 62 S HN 0.096 8.406 8.310 0.000 0.000 0.472 63 G N 1.900 110.699 108.800 -0.002 0.000 2.663 63 G HA2 0.424 4.383 3.960 -0.002 0.000 0.299 63 G HA3 0.424 4.384 3.960 0.000 0.000 0.299 63 G C -3.074 171.825 174.900 -0.003 0.000 1.372 63 G CA -0.218 44.881 45.100 -0.001 0.000 0.781 63 G HN 0.001 8.289 8.290 -0.003 0.000 0.491 64 P HA 0.255 4.673 4.420 -0.004 0.000 0.271 64 P C -0.767 176.531 177.300 -0.002 0.000 1.220 64 P CA -0.157 62.941 63.100 -0.003 0.000 0.768 64 P CB 0.844 32.543 31.700 -0.002 0.000 0.848 65 S N 2.425 118.123 115.700 -0.003 0.000 2.510 65 S HA 0.035 4.505 4.470 -0.001 0.000 0.230 65 S C 0.187 174.785 174.600 -0.003 0.000 1.066 65 S CA 0.455 58.653 58.200 -0.003 0.000 0.941 65 S CB 0.491 63.689 63.200 -0.004 0.000 0.829 65 S HN 0.119 8.426 8.310 -0.004 0.000 0.530 66 S N 1.055 116.753 115.700 -0.003 0.000 2.544 66 S HA -0.038 4.430 4.470 -0.003 0.000 0.290 66 S C -0.147 174.452 174.600 -0.002 0.000 1.276 66 S CA -0.122 58.076 58.200 -0.003 0.000 1.075 66 S CB 0.488 63.686 63.200 -0.004 0.000 0.849 66 S HN -0.483 7.825 8.310 -0.004 0.000 0.494 67 G N 0.000 108.799 108.800 -0.002 0.000 5.446 67 G HA2 0.000 nan 3.960 nan 0.000 0.244 67 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 67 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 67 G HN 0.000 8.289 8.290 -0.002 0.000 0.925