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 2yqp_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGFSK TQRWAEPGEP ICVVCGRYGE YICDKTDEDV CSLECKAKHL DATA SEQUENCE LQVKEKEEKS 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N -0.709 114.988 115.700 -0.005 0.000 3.050 2 S HA 0.066 4.533 4.470 -0.006 0.000 0.261 2 S C 0.104 174.700 174.600 -0.008 0.000 1.057 2 S CA -0.100 58.097 58.200 -0.005 0.000 1.012 2 S CB 1.575 64.773 63.200 -0.004 0.000 0.919 2 S HN 0.145 8.451 8.310 -0.005 0.000 0.429 3 S N 1.592 117.288 115.700 -0.008 0.000 3.769 3 S HA -0.100 4.364 4.470 -0.009 0.000 0.656 3 S C -1.066 173.526 174.600 -0.012 0.000 1.960 3 S CA 0.336 58.530 58.200 -0.011 0.000 2.104 3 S CB 0.516 63.708 63.200 -0.013 0.000 0.328 3 S HN -0.273 8.034 8.310 -0.006 0.000 1.640 4 G N 0.705 109.494 108.800 -0.018 0.000 3.340 4 G HA2 0.515 4.465 3.960 -0.017 0.000 0.176 4 G HA3 0.515 4.464 3.960 -0.019 0.000 0.176 4 G C -1.612 173.265 174.900 -0.038 0.000 1.103 4 G CA -0.091 44.996 45.100 -0.022 0.000 0.779 4 G HN 0.379 8.657 8.290 -0.020 0.000 0.673 5 S N -0.396 115.270 115.700 -0.056 0.000 2.748 5 S HA 0.253 4.676 4.470 -0.078 0.000 0.299 5 S C -0.033 174.492 174.600 -0.126 0.000 1.119 5 S CA -0.146 57.998 58.200 -0.093 0.000 0.997 5 S CB 1.186 64.317 63.200 -0.116 0.000 1.223 5 S HN -0.010 8.271 8.310 -0.048 0.000 0.541 6 S N -0.312 115.279 115.700 -0.181 0.000 2.719 6 S HA 0.197 4.587 4.470 -0.135 0.000 0.285 6 S C 0.933 175.323 174.600 -0.351 0.000 1.137 6 S CA -0.547 57.536 58.200 -0.195 0.000 1.012 6 S CB 0.654 63.762 63.200 -0.154 0.000 1.134 6 S HN -0.043 8.153 8.310 -0.189 0.000 0.544 7 G N 0.152 108.788 108.800 -0.274 0.000 2.481 7 G HA2 -0.061 3.700 3.960 -0.331 0.000 0.251 7 G HA3 -0.061 3.843 3.960 -0.093 0.000 0.251 7 G C -0.827 173.702 174.900 -0.618 0.000 1.492 7 G CA 0.151 45.060 45.100 -0.318 0.000 1.060 7 G HN 0.269 8.461 8.290 -0.164 0.000 0.553 8 F N -0.665 119.288 119.950 0.005 0.000 2.623 8 F HA 0.224 4.749 4.527 -0.002 0.000 0.361 8 F C -0.740 175.061 175.800 0.002 0.000 1.469 8 F CA -0.377 57.624 58.000 0.001 0.000 1.126 8 F CB 0.824 39.825 39.000 0.001 0.000 1.221 8 F HN -0.208 8.216 8.300 0.206 0.000 0.536 9 S N 2.282 118.037 115.700 0.092 0.000 2.537 9 S HA 0.186 4.708 4.470 0.087 0.000 0.301 9 S C -0.265 174.353 174.600 0.029 0.000 1.092 9 S CA -0.603 57.637 58.200 0.067 0.000 1.048 9 S CB 0.792 64.026 63.200 0.056 0.000 1.053 9 S HN -0.460 7.863 8.310 0.021 0.000 0.501 10 K N 3.956 124.370 120.400 0.023 0.000 3.202 10 K HA 0.234 4.612 4.320 -0.016 -0.068 0.206 10 K C 0.024 176.618 176.600 -0.011 0.000 1.142 10 K CA -0.506 55.780 56.287 -0.002 0.000 0.979 10 K CB -0.607 31.894 32.500 0.001 0.000 0.863 10 K HN 0.152 8.422 8.250 0.033 0.000 0.479 11 T N 2.244 116.795 114.554 -0.006 0.000 3.284 11 T HA 0.110 4.458 4.350 -0.003 0.000 0.249 11 T C -0.817 173.890 174.700 0.011 0.000 0.944 11 T CA 0.227 62.326 62.100 -0.001 0.000 0.919 11 T CB -0.091 68.771 68.868 -0.010 0.000 1.089 11 T HN -0.513 7.726 8.240 -0.001 0.000 0.576 12 Q N -0.149 119.639 119.800 -0.021 0.000 2.324 12 Q HA 0.201 4.559 4.340 0.030 0.000 0.373 12 Q C -1.326 174.614 176.000 -0.101 0.000 0.909 12 Q CA -1.204 54.580 55.803 -0.033 0.000 1.135 12 Q CB -0.284 28.414 28.738 -0.067 0.000 1.313 12 Q HN -0.169 7.983 8.270 -0.039 0.094 0.417 13 R N -1.053 119.401 120.500 -0.076 0.000 2.580 13 R HA -0.120 4.066 4.340 -0.257 0.000 0.267 13 R C -0.886 175.355 176.300 -0.097 0.000 1.125 13 R CA -0.902 55.111 56.100 -0.145 0.000 1.188 13 R CB 0.318 30.570 30.300 -0.080 0.000 1.155 13 R HN -0.361 7.895 8.270 -0.023 0.000 0.586 14 W N -1.085 120.199 121.300 -0.027 0.000 2.226 14 W HA -0.218 4.444 4.660 0.003 0.000 0.352 14 W C -0.041 176.440 176.519 -0.064 0.000 1.277 14 W CA 0.188 57.518 57.345 -0.025 0.000 1.305 14 W CB 0.125 29.567 29.460 -0.030 0.000 1.193 14 W HN -0.220 7.912 8.180 -0.081 0.000 0.596 15 A N 0.617 123.641 122.820 0.339 0.000 2.359 15 A HA 0.259 4.565 4.320 -0.024 0.000 0.303 15 A C -1.222 176.424 177.584 0.103 0.000 1.066 15 A CA -1.137 50.987 52.037 0.145 0.000 0.730 15 A CB 2.163 21.331 19.000 0.280 0.000 1.211 15 A HN -0.084 8.381 8.150 0.524 0.000 0.439 16 E N 3.521 123.737 120.200 0.026 0.000 2.442 16 E HA -0.062 4.280 4.350 -0.014 0.000 0.260 16 E C -0.974 175.641 176.600 0.025 0.000 1.148 16 E CA -1.647 54.757 56.400 0.006 0.000 0.976 16 E CB 0.234 29.926 29.700 -0.013 0.000 0.967 16 E HN 0.280 8.627 8.360 -0.022 0.000 0.454 17 P HA -0.164 4.265 4.420 0.016 0.000 0.252 17 P C -1.269 176.042 177.300 0.018 0.000 1.694 17 P CA 0.406 63.511 63.100 0.007 0.000 1.163 17 P CB -1.418 30.274 31.700 -0.014 0.000 1.934 18 G N 3.792 112.614 108.800 0.037 0.000 3.724 18 G HA2 -0.090 3.888 3.960 0.031 0.000 0.212 18 G HA3 -0.090 3.888 3.960 0.030 0.000 0.212 18 G C -0.448 174.488 174.900 0.061 0.000 0.928 18 G CA 0.388 45.511 45.100 0.038 0.000 0.879 18 G HN 0.068 8.362 8.290 0.052 0.028 0.424 19 E N 2.321 122.577 120.200 0.094 0.000 2.371 19 E HA 0.365 4.793 4.350 0.131 0.000 0.257 19 E C -2.126 174.568 176.600 0.156 0.000 1.134 19 E CA -1.724 54.772 56.400 0.160 0.000 0.919 19 E CB 0.887 30.739 29.700 0.253 0.000 1.025 19 E HN -0.595 7.815 8.360 0.085 0.000 0.438 20 P HA -0.016 4.406 4.420 0.004 0.000 0.272 20 P C -1.703 175.577 177.300 -0.033 0.000 1.223 20 P CA -0.022 63.075 63.100 -0.006 0.000 0.784 20 P CB 0.505 32.145 31.700 -0.100 0.000 0.923 21 I N -0.096 120.448 120.570 -0.043 0.000 2.647 21 I HA 0.150 4.268 4.170 -0.031 0.034 0.295 21 I C -0.735 175.334 176.117 -0.080 0.000 1.078 21 I CA -1.840 59.445 61.300 -0.025 0.000 1.048 21 I CB 4.099 42.136 38.000 0.063 0.000 1.239 21 I HN -0.160 8.024 8.210 -0.043 0.000 0.421 22 C N 5.343 124.592 119.300 -0.086 0.000 2.597 22 C HA -0.066 4.454 4.460 -0.118 -0.131 0.412 22 C C 1.854 176.799 174.990 -0.075 0.000 1.348 22 C CA 0.983 59.948 59.018 -0.089 0.000 1.769 22 C CB 0.207 27.909 27.740 -0.065 0.000 2.641 22 C HN 0.432 8.612 8.230 -0.069 0.009 0.612 23 V N 4.684 124.532 119.914 -0.111 0.000 3.649 23 V HA 0.157 4.231 4.120 -0.076 0.000 0.275 23 V C -0.256 175.813 176.094 -0.042 0.000 1.281 23 V CA 0.726 62.960 62.300 -0.110 0.000 1.143 23 V CB -0.959 30.702 31.823 -0.270 0.000 0.892 23 V HN 0.105 8.213 8.190 -0.136 0.000 0.441 24 V N -5.907 113.990 119.914 -0.028 0.000 3.484 24 V HA 0.162 4.293 4.120 0.017 0.000 0.252 24 V C 0.485 176.574 176.094 -0.008 0.000 1.282 24 V CA 1.243 63.544 62.300 0.002 0.000 1.104 24 V CB 0.493 32.326 31.823 0.017 0.000 0.868 24 V HN -0.697 7.401 8.190 -0.045 0.065 0.457 25 C N 0.695 119.982 119.300 -0.021 0.000 3.544 25 C HA 0.151 4.595 4.460 -0.027 0.000 0.276 25 C C 0.581 175.556 174.990 -0.025 0.000 1.526 25 C CA 1.050 60.051 59.018 -0.029 0.000 1.636 25 C CB 0.365 28.080 27.740 -0.041 0.000 1.986 25 C HN -0.060 8.153 8.230 -0.029 0.000 0.666 26 G N -1.261 107.525 108.800 -0.022 0.000 2.441 26 G HA2 -0.139 3.835 3.960 0.023 0.000 0.139 26 G HA3 -0.139 3.827 3.960 0.009 0.000 0.139 26 G C -1.134 173.764 174.900 -0.004 0.000 1.067 26 G CA -0.362 44.740 45.100 0.004 0.000 0.766 26 G HN 0.142 8.415 8.290 -0.029 0.000 0.484 27 R N -3.173 117.326 120.500 -0.001 0.000 4.480 27 R HA 0.177 4.499 4.340 -0.030 0.000 0.131 27 R C -2.530 173.865 176.300 0.159 0.000 1.015 27 R CA -0.261 55.836 56.100 -0.006 0.000 0.941 27 R CB 1.782 32.011 30.300 -0.119 0.000 1.426 27 R HN -0.234 8.036 8.270 0.001 0.000 0.435 28 Y N -3.379 116.898 120.300 -0.038 0.000 2.558 28 Y HA 0.152 4.826 4.550 0.002 -0.123 0.333 28 Y C -0.804 175.065 175.900 -0.051 0.000 1.125 28 Y CA -0.671 57.413 58.100 -0.026 0.000 1.039 28 Y CB 3.180 41.621 38.460 -0.030 0.000 1.331 28 Y HN -0.638 7.685 8.280 0.073 0.000 0.456 29 G N 4.798 113.052 108.800 -0.911 0.000 3.986 29 G HA2 0.243 3.939 3.960 -0.478 0.000 0.343 29 G HA3 0.243 3.934 3.960 -0.448 0.000 0.343 29 G C -0.980 173.299 174.900 -1.035 0.000 1.413 29 G CA -0.832 43.831 45.100 -0.728 0.000 1.143 29 G HN 0.630 8.246 8.290 -0.956 0.101 0.488 30 E N 4.129 123.645 120.200 -1.139 0.000 2.267 30 E HA -0.331 3.664 4.350 -0.591 0.000 0.197 30 E C -0.202 176.137 176.600 -0.433 0.000 0.998 30 E CA 2.187 58.173 56.400 -0.689 0.000 0.830 30 E CB 0.350 29.790 29.700 -0.434 0.000 0.751 30 E HN 0.240 8.032 8.360 -0.948 0.000 0.491 31 Y N -3.346 116.838 120.300 -0.192 0.000 2.420 31 Y HA 0.122 4.628 4.550 -0.073 0.000 0.334 31 Y C -1.570 174.260 175.900 -0.116 0.000 1.094 31 Y CA -0.783 57.252 58.100 -0.108 0.000 1.126 31 Y CB 2.068 40.485 38.460 -0.073 0.000 1.217 31 Y HN 0.080 8.113 8.280 -0.346 0.039 0.462 32 I N 0.747 121.382 120.570 0.109 0.000 2.534 32 I HA 0.336 4.664 4.170 0.003 -0.157 0.288 32 I C -0.176 175.956 176.117 0.025 0.000 1.077 32 I CA -1.312 60.005 61.300 0.029 0.000 1.051 32 I CB 3.068 41.072 38.000 0.007 0.000 1.234 32 I HN 0.057 8.360 8.210 0.155 0.000 0.425 33 C N 6.910 126.219 119.300 0.015 0.000 2.776 33 C HA -0.080 4.383 4.460 0.005 0.000 0.300 33 C C 0.435 175.433 174.990 0.013 0.000 1.462 33 C CA 0.852 59.879 59.018 0.015 0.000 2.246 33 C CB 1.193 28.952 27.740 0.032 0.000 2.203 33 C HN 0.460 8.695 8.230 0.008 0.000 0.701 34 D N -0.420 119.987 120.400 0.012 0.000 2.840 34 D HA 0.072 4.718 4.640 0.011 0.000 0.277 34 D C 0.081 176.390 176.300 0.015 0.000 1.066 34 D CA 1.953 55.959 54.000 0.011 0.000 0.979 34 D CB 0.964 41.767 40.800 0.005 0.000 1.157 34 D HN 0.432 8.809 8.370 0.012 0.000 0.466 35 K N -0.689 119.720 120.400 0.016 0.000 1.991 35 K HA -0.223 4.105 4.320 0.013 0.000 0.212 35 K C 0.894 177.511 176.600 0.028 0.000 1.049 35 K CA 2.975 59.272 56.287 0.017 0.000 0.932 35 K CB 0.204 32.712 32.500 0.013 0.000 0.717 35 K HN 0.427 8.684 8.250 0.013 0.000 0.441 36 T N -5.808 108.773 114.554 0.045 0.000 3.014 36 T HA -0.129 4.258 4.350 0.063 0.000 0.263 36 T C -0.712 174.020 174.700 0.053 0.000 1.078 36 T CA 0.245 62.388 62.100 0.071 0.000 1.135 36 T CB 0.418 69.374 68.868 0.146 0.000 0.895 36 T HN -0.479 7.788 8.240 0.046 0.000 0.480 37 D N -3.737 116.684 120.400 0.034 0.000 3.059 37 D HA -0.335 4.478 4.640 0.012 -0.165 0.220 37 D C -0.613 175.685 176.300 -0.004 0.000 1.169 37 D CA 1.198 55.207 54.000 0.015 0.000 0.902 37 D CB -1.525 39.283 40.800 0.013 0.000 1.116 37 D HN 0.135 8.427 8.370 0.034 0.099 0.417 38 E N -1.553 118.640 120.200 -0.012 0.000 2.973 38 E HA -0.232 4.060 4.350 -0.097 0.000 0.279 38 E C -1.046 175.497 176.600 -0.095 0.000 1.473 38 E CA 1.031 57.373 56.400 -0.096 0.000 1.251 38 E CB 1.201 30.758 29.700 -0.238 0.000 1.063 38 E HN -0.593 7.729 8.360 0.026 0.054 0.685 39 D N -2.392 117.919 120.400 -0.147 0.000 2.896 39 D HA 0.801 5.559 4.640 -0.101 -0.179 0.241 39 D C -1.191 175.027 176.300 -0.138 0.000 1.188 39 D CA -0.534 53.387 54.000 -0.132 0.000 0.879 39 D CB 3.074 43.788 40.800 -0.144 0.000 1.553 39 D HN -0.039 8.201 8.370 -0.217 0.000 0.515 40 V N -6.344 113.508 119.914 -0.103 0.000 3.159 40 V HA 0.727 4.794 4.120 -0.089 0.000 0.308 40 V C -0.756 175.282 176.094 -0.093 0.000 1.190 40 V CA -3.221 59.041 62.300 -0.065 0.000 1.037 40 V CB 3.678 35.511 31.823 0.017 0.000 1.060 40 V HN 0.854 8.882 8.190 -0.087 0.110 0.437 41 C N -0.492 118.767 119.300 -0.068 0.000 2.525 41 C HA 0.320 4.628 4.460 -0.253 0.000 0.291 41 C C 0.175 175.172 174.990 0.012 0.000 1.351 41 C CA -1.143 57.809 59.018 -0.109 0.000 1.771 41 C CB 0.593 28.292 27.740 -0.068 0.000 2.177 41 C HN 0.240 8.447 8.230 -0.038 0.000 0.510 42 S N -0.619 115.155 115.700 0.123 0.000 2.823 42 S HA 0.288 4.954 4.470 0.326 0.000 0.316 42 S C 0.096 174.812 174.600 0.193 0.000 1.116 42 S CA -1.414 56.908 58.200 0.205 0.000 0.911 42 S CB 2.318 65.573 63.200 0.092 0.000 1.276 42 S HN -0.474 7.879 8.310 0.071 0.000 0.565 43 L N 1.473 122.755 121.223 0.098 0.000 2.209 43 L HA -0.091 4.232 4.340 -0.028 0.000 0.207 43 L C 1.578 178.456 176.870 0.012 0.000 1.094 43 L CA 2.257 57.100 54.840 0.006 0.000 0.790 43 L CB 0.136 42.172 42.059 -0.037 0.000 0.932 43 L HN 0.245 8.536 8.230 0.101 0.000 0.447 44 E N 0.066 120.279 120.200 0.021 0.000 2.150 44 E HA -0.268 4.086 4.350 0.006 0.000 0.193 44 E C 1.836 178.447 176.600 0.020 0.000 0.985 44 E CA 3.147 59.554 56.400 0.012 0.000 0.814 44 E CB -0.285 29.418 29.700 0.004 0.000 0.752 44 E HN 0.242 8.621 8.360 0.031 0.000 0.466 45 C N -2.589 116.728 119.300 0.029 0.000 2.435 45 C HA -0.141 4.337 4.460 0.030 0.000 0.279 45 C C 1.893 176.914 174.990 0.051 0.000 1.321 45 C CA 2.457 61.494 59.018 0.033 0.000 1.752 45 C CB -1.565 26.188 27.740 0.021 0.000 1.959 45 C HN 0.102 8.337 8.230 0.035 0.016 0.500 46 K N 0.740 121.168 120.400 0.046 0.000 1.969 46 K HA -0.416 3.942 4.320 0.063 0.000 0.216 46 K C 1.651 178.290 176.600 0.065 0.000 1.048 46 K CA 3.463 59.781 56.287 0.051 0.000 0.948 46 K CB -0.358 32.152 32.500 0.016 0.000 0.726 46 K HN -0.636 7.530 8.250 0.041 0.109 0.442 47 A N -2.243 120.596 122.820 0.032 0.000 1.972 47 A HA -0.336 3.994 4.320 0.016 0.000 0.219 47 A C 1.924 179.523 177.584 0.025 0.000 1.169 47 A CA 3.071 55.120 52.037 0.020 0.000 0.635 47 A CB -0.733 18.269 19.000 0.003 0.000 0.810 47 A HN -0.526 7.635 8.150 0.018 0.000 0.446 48 K N -2.828 117.595 120.400 0.039 0.000 2.209 48 K HA -0.291 4.040 4.320 0.017 0.000 0.204 48 K C 1.181 177.819 176.600 0.064 0.000 1.048 48 K CA 2.636 58.946 56.287 0.039 0.000 0.940 48 K CB 0.036 32.559 32.500 0.038 0.000 0.729 48 K HN -0.383 7.787 8.250 0.039 0.104 0.451 49 H N -1.256 117.809 119.070 -0.008 0.000 2.451 49 H HA -0.038 4.514 4.556 -0.006 0.000 0.294 49 H C 1.567 176.891 175.328 -0.007 0.000 1.028 49 H CA 2.672 58.716 56.048 -0.007 0.000 1.349 49 H CB 1.307 31.066 29.762 -0.006 0.000 1.444 49 H HN -0.529 7.706 8.280 0.163 0.143 0.538 50 L N -0.798 120.397 121.223 -0.047 0.000 1.994 50 L HA -0.432 3.816 4.340 -0.152 0.000 0.208 50 L C 1.604 178.403 176.870 -0.117 0.000 1.071 50 L CA 3.411 58.194 54.840 -0.095 0.000 0.745 50 L CB 0.008 42.062 42.059 -0.008 0.000 0.892 50 L HN -0.021 8.186 8.230 0.075 0.068 0.431 51 L N -4.936 116.245 121.223 -0.069 0.000 2.353 51 L HA -0.314 3.994 4.340 -0.054 0.000 0.220 51 L C 1.992 178.816 176.870 -0.077 0.000 1.133 51 L CA 2.677 57.482 54.840 -0.059 0.000 0.798 51 L CB -0.449 41.590 42.059 -0.033 0.000 0.922 51 L HN -0.248 7.957 8.230 -0.041 0.000 0.445 52 Q N -2.040 117.690 119.800 -0.116 0.000 2.339 52 Q HA -0.137 4.158 4.340 -0.074 0.000 0.205 52 Q C 2.341 178.245 176.000 -0.161 0.000 0.925 52 Q CA 2.758 58.491 55.803 -0.117 0.000 0.898 52 Q CB 0.159 28.839 28.738 -0.097 0.000 1.013 52 Q HN 0.137 8.137 8.270 -0.138 0.187 0.504 53 V N -0.281 119.483 119.914 -0.251 0.000 2.788 53 V HA -0.392 3.615 4.120 -0.189 0.000 0.251 53 V C 1.446 177.469 176.094 -0.118 0.000 1.068 53 V CA 3.412 65.578 62.300 -0.223 0.000 1.090 53 V CB -0.223 31.411 31.823 -0.316 0.000 0.710 53 V HN -0.173 7.718 8.190 -0.294 0.122 0.467 54 K N -0.379 119.962 120.400 -0.098 0.000 2.001 54 K HA -0.276 4.012 4.320 -0.053 0.000 0.208 54 K C 2.526 179.098 176.600 -0.047 0.000 1.048 54 K CA 2.756 59.007 56.287 -0.061 0.000 0.932 54 K CB -0.369 32.101 32.500 -0.050 0.000 0.715 54 K HN -0.461 7.693 8.250 -0.115 0.027 0.437 55 E N -2.414 117.758 120.200 -0.048 0.000 2.209 55 E HA -0.300 4.033 4.350 -0.029 0.000 0.196 55 E C 1.549 178.130 176.600 -0.032 0.000 0.993 55 E CA 2.487 58.866 56.400 -0.035 0.000 0.819 55 E CB -1.173 28.507 29.700 -0.033 0.000 0.745 55 E HN -0.371 7.955 8.360 -0.056 0.000 0.477 56 K N -1.905 118.471 120.400 -0.041 0.000 2.211 56 K HA -0.207 4.097 4.320 -0.025 0.000 0.203 56 K C 1.459 178.044 176.600 -0.025 0.000 1.050 56 K CA 2.115 58.383 56.287 -0.032 0.000 0.945 56 K CB -0.228 32.248 32.500 -0.040 0.000 0.732 56 K HN -0.514 7.565 8.250 -0.055 0.138 0.451 57 E N -1.894 118.290 120.200 -0.027 0.000 2.208 57 E HA -0.164 4.177 4.350 -0.017 0.000 0.193 57 E C -0.719 175.872 176.600 -0.016 0.000 0.988 57 E CA 0.872 57.260 56.400 -0.020 0.000 0.828 57 E CB 0.679 30.366 29.700 -0.021 0.000 0.763 57 E HN -0.591 7.607 8.360 -0.035 0.142 0.478 58 E N -1.505 118.684 120.200 -0.017 0.000 9.128 58 E HA -0.403 3.938 4.350 -0.014 0.000 0.466 58 E C -1.550 175.043 176.600 -0.012 0.000 1.362 58 E CA 1.339 57.731 56.400 -0.014 0.000 2.366 58 E CB -0.046 29.648 29.700 -0.011 0.000 1.025 58 E HN -0.741 7.467 8.360 -0.021 0.139 0.333 59 K N 0.609 121.003 120.400 -0.010 0.000 1.383 59 K HA -0.229 4.086 4.320 -0.008 0.000 0.667 59 K C -0.669 175.925 176.600 -0.010 0.000 2.564 59 K CA 0.596 56.877 56.287 -0.009 0.000 1.862 59 K CB 0.417 32.913 32.500 -0.008 0.000 2.791 59 K HN 0.254 8.498 8.250 -0.010 0.000 0.165 60 S N 0.000 115.695 115.700 -0.009 0.000 2.498 60 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 60 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 60 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 60 S HN 0.000 8.305 8.310 -0.008 0.000 0.517