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 2hp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPQKDPcQKQ ACEIQKcLQA NSYMESKcQA VIQELRKccA QYPKGRSVVc DATA SEQUENCE SGFEKEEEEN LTRKSASK 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 P HA 0.115 4.523 4.420 -0.020 0.000 0.226 2 P C -1.746 175.542 177.300 -0.020 0.000 1.783 2 P CA 0.129 63.218 63.100 -0.018 0.000 0.980 2 P CB -1.070 30.622 31.700 -0.012 0.000 1.967 3 Q N 0.193 119.977 119.800 -0.027 0.000 2.857 3 Q HA 0.195 4.523 4.340 -0.021 0.000 0.319 3 Q C -1.247 174.730 176.000 -0.038 0.000 0.963 3 Q CA -2.033 53.753 55.803 -0.028 0.000 0.770 3 Q CB 2.971 31.694 28.738 -0.026 0.000 1.492 3 Q HN -0.398 7.790 8.270 -0.034 0.061 0.493 4 K N 2.515 122.893 120.400 -0.036 0.000 2.402 4 K HA -0.180 4.115 4.320 -0.042 0.000 0.279 4 K C -0.692 175.862 176.600 -0.077 0.000 1.082 4 K CA 0.305 56.565 56.287 -0.046 0.000 1.080 4 K CB 0.052 32.532 32.500 -0.033 0.000 0.899 4 K HN 0.116 8.349 8.250 -0.028 0.000 0.469 5 D N 8.577 128.923 120.400 -0.089 0.000 2.396 5 D HA 0.383 4.925 4.640 -0.165 0.000 0.225 5 D C -0.415 175.789 176.300 -0.160 0.000 1.121 5 D CA -3.177 50.744 54.000 -0.133 0.000 0.853 5 D CB 1.238 41.979 40.800 -0.099 0.000 1.043 5 D HN 0.165 8.494 8.370 -0.068 0.000 0.500 6 P HA -0.145 4.205 4.420 -0.118 0.000 0.218 6 P C -0.129 177.073 177.300 -0.163 0.000 1.148 6 P CA 1.507 64.475 63.100 -0.221 0.000 0.822 6 P CB 0.396 31.833 31.700 -0.438 0.000 0.784 7 c N -4.694 113.779 118.600 -0.212 0.000 2.673 7 c HA 0.198 nan 4.570 nan 0.000 0.264 7 c C 1.096 175.108 174.090 -0.130 0.000 1.304 7 c CA 0.926 57.153 56.329 -0.169 0.000 1.727 7 c CB -1.098 41.283 42.510 -0.216 0.000 1.932 7 c HN -0.260 7.919 8.230 -0.283 -0.118 0.563 8 Q N 1.516 121.252 119.800 -0.106 0.000 2.226 8 Q HA -0.394 3.909 4.340 -0.063 0.000 0.204 8 Q C 1.445 177.413 176.000 -0.052 0.000 0.975 8 Q CA 3.103 58.864 55.803 -0.069 0.000 0.866 8 Q CB -0.836 27.867 28.738 -0.059 0.000 0.915 8 Q HN -0.195 8.006 8.270 -0.118 -0.002 0.440 9 K N -1.055 119.314 120.400 -0.053 0.000 2.002 9 K HA -0.375 3.929 4.320 -0.027 0.000 0.209 9 K C 2.204 178.782 176.600 -0.037 0.000 1.048 9 K CA 3.608 59.873 56.287 -0.036 0.000 0.930 9 K CB -0.519 31.962 32.500 -0.031 0.000 0.714 9 K HN -0.108 8.071 8.250 -0.064 0.032 0.438 10 Q N -1.303 118.463 119.800 -0.057 0.000 2.084 10 Q HA -0.305 4.010 4.340 -0.042 0.000 0.202 10 Q C 2.583 178.548 176.000 -0.059 0.000 0.978 10 Q CA 2.961 58.724 55.803 -0.066 0.000 0.844 10 Q CB -0.714 27.960 28.738 -0.107 0.000 0.898 10 Q HN -0.667 7.483 8.270 -0.070 0.077 0.426 11 A N -0.306 122.473 122.820 -0.069 0.000 1.917 11 A HA -0.441 3.883 4.320 0.006 0.000 0.219 11 A C 1.365 178.955 177.584 0.010 0.000 1.182 11 A CA 3.350 55.376 52.037 -0.018 0.000 0.633 11 A CB -0.802 18.191 19.000 -0.013 0.000 0.819 11 A HN 0.267 8.359 8.150 -0.097 0.000 0.448 12 C N -2.390 116.908 119.300 -0.002 0.000 2.413 12 C HA -0.366 4.102 4.460 0.013 0.000 0.276 12 C C 2.215 177.217 174.990 0.019 0.000 1.236 12 C CA 4.584 63.607 59.018 0.008 0.000 1.735 12 C CB -2.097 25.644 27.740 0.001 0.000 2.031 12 C HN 0.036 8.250 8.230 -0.017 0.007 0.474 13 E N -0.346 119.862 120.200 0.013 0.000 2.110 13 E HA -0.295 4.069 4.350 0.024 0.000 0.193 13 E C 2.370 178.994 176.600 0.040 0.000 0.988 13 E CA 2.609 59.022 56.400 0.021 0.000 0.804 13 E CB -1.050 28.656 29.700 0.010 0.000 0.745 13 E HN -0.486 7.780 8.360 -0.000 0.094 0.458 14 I N 0.884 121.484 120.570 0.050 0.000 2.163 14 I HA -0.520 3.703 4.170 0.088 0.000 0.243 14 I C 1.994 178.160 176.117 0.082 0.000 1.085 14 I CA 4.101 65.452 61.300 0.085 0.000 1.347 14 I CB -0.522 37.559 38.000 0.135 0.000 1.044 14 I HN 0.086 8.247 8.210 0.036 0.071 0.408 15 Q N -1.018 118.821 119.800 0.066 0.000 2.020 15 Q HA -0.358 4.016 4.340 0.057 0.000 0.202 15 Q C 2.945 178.995 176.000 0.085 0.000 0.982 15 Q CA 3.140 58.978 55.803 0.059 0.000 0.838 15 Q CB -0.593 28.166 28.738 0.034 0.000 0.899 15 Q HN -0.079 8.147 8.270 0.055 0.077 0.423 16 K N -0.431 120.011 120.400 0.069 0.000 2.097 16 K HA -0.228 4.145 4.320 0.088 0.000 0.205 16 K C 2.197 178.843 176.600 0.076 0.000 1.050 16 K CA 3.211 59.541 56.287 0.072 0.000 0.938 16 K CB -0.251 32.276 32.500 0.046 0.000 0.718 16 K HN 0.184 8.466 8.250 0.052 0.000 0.442 17 c N 1.076 119.717 118.600 0.068 0.000 2.398 17 c HA -0.276 nan 4.570 nan 0.000 0.276 17 c C 1.982 176.124 174.090 0.086 0.000 1.222 17 c CA 3.727 60.094 56.329 0.063 0.000 1.746 17 c CB -1.754 40.792 42.510 0.061 0.000 2.039 17 c HN 0.308 8.460 8.230 0.062 0.115 0.470 18 L N -0.364 120.940 121.223 0.134 0.000 2.012 18 L HA -0.385 4.056 4.340 0.169 0.000 0.210 18 L C 2.601 179.627 176.870 0.260 0.000 1.073 18 L CA 3.815 58.790 54.840 0.225 0.000 0.748 18 L CB 0.022 42.237 42.059 0.261 0.000 0.891 18 L HN 0.053 8.277 8.230 0.122 0.080 0.431 19 Q N -1.719 118.244 119.800 0.272 0.000 2.084 19 Q HA -0.349 3.967 4.340 -0.039 0.000 0.202 19 Q C 2.863 178.835 176.000 -0.047 0.000 0.978 19 Q CA 2.687 58.574 55.803 0.139 0.000 0.844 19 Q CB -0.921 27.945 28.738 0.214 0.000 0.898 19 Q HN -0.385 7.953 8.270 0.244 0.078 0.426 20 A N -2.288 120.535 122.820 0.005 0.000 2.178 20 A HA -0.204 4.099 4.320 -0.029 0.000 0.218 20 A C -0.243 177.317 177.584 -0.040 0.000 1.157 20 A CA 2.007 54.034 52.037 -0.018 0.000 0.689 20 A CB -0.450 18.555 19.000 0.007 0.000 0.787 20 A HN 0.044 8.222 8.150 0.047 0.000 0.465 21 N N -3.809 114.862 118.700 -0.048 0.000 2.197 21 N HA 0.215 4.926 4.740 -0.047 0.000 0.228 21 N C -0.939 174.501 175.510 -0.118 0.000 1.212 21 N CA -0.300 52.720 53.050 -0.050 0.000 0.883 21 N CB 1.668 40.157 38.487 0.003 0.000 1.107 21 N HN -0.507 7.666 8.380 -0.025 0.192 0.519 22 S N -0.764 114.763 115.700 -0.288 0.000 3.614 22 S HA -0.301 3.565 4.470 -1.007 0.000 0.360 22 S C -0.685 173.685 174.600 -0.384 0.000 1.023 22 S CA 1.441 59.318 58.200 -0.538 0.000 1.114 22 S CB -1.932 61.088 63.200 -0.301 0.000 0.907 22 S HN -0.174 7.830 8.310 -0.302 0.125 0.470 23 Y N -9.552 110.752 120.300 0.007 0.000 4.841 23 Y HA -0.465 4.139 4.550 0.009 -0.048 0.242 23 Y C 0.049 175.953 175.900 0.006 0.000 1.002 23 Y CA 0.787 58.891 58.100 0.007 0.000 2.011 23 Y CB -2.948 35.515 38.460 0.005 0.000 1.554 23 Y HN 0.499 8.542 8.280 -0.184 0.127 0.618 24 M N 0.229 119.888 119.600 0.099 0.000 2.922 24 M HA -0.090 4.614 4.480 0.061 -0.187 0.294 24 M C 0.884 177.223 176.300 0.065 0.000 1.556 24 M CA 0.654 55.990 55.300 0.061 0.000 1.568 24 M CB -1.652 30.962 32.600 0.023 0.000 1.462 24 M HN -0.599 7.528 8.290 0.042 0.188 0.489 25 E N 4.681 124.922 120.200 0.069 0.000 2.331 25 E HA -0.442 3.946 4.350 0.064 0.000 0.199 25 E C 0.274 176.897 176.600 0.037 0.000 1.008 25 E CA 2.090 58.521 56.400 0.052 0.000 0.843 25 E CB -0.126 29.594 29.700 0.033 0.000 0.761 25 E HN -0.016 8.357 8.360 0.076 0.032 0.507 26 S N -2.322 113.396 115.700 0.031 0.000 2.348 26 S HA -0.253 4.304 4.470 0.020 -0.075 0.221 26 S C 2.469 177.085 174.600 0.027 0.000 1.033 26 S CA 3.228 61.442 58.200 0.024 0.000 1.010 26 S CB 0.099 63.310 63.200 0.018 0.000 0.891 26 S HN -0.630 7.576 8.310 0.034 0.124 0.442 27 K N 2.600 123.017 120.400 0.028 0.000 2.057 27 K HA -0.160 4.173 4.320 0.022 0.000 0.206 27 K C 2.251 178.873 176.600 0.036 0.000 1.050 27 K CA 2.857 59.160 56.287 0.027 0.000 0.935 27 K CB -0.012 32.500 32.500 0.020 0.000 0.715 27 K HN -0.398 7.776 8.250 0.029 0.094 0.439 28 c N -1.561 117.068 118.600 0.048 0.000 2.511 28 c HA -0.008 nan 4.570 nan 0.000 0.277 28 c C 1.516 175.647 174.090 0.069 0.000 1.451 28 c CA 1.163 57.529 56.329 0.062 0.000 1.735 28 c CB -2.486 40.070 42.510 0.077 0.000 1.704 28 c HN -0.113 8.147 8.230 0.050 0.000 0.571 29 Q N 0.701 120.534 119.800 0.055 0.000 2.197 29 Q HA -0.379 4.001 4.340 0.067 0.000 0.207 29 Q C 2.190 178.230 176.000 0.066 0.000 0.984 29 Q CA 3.001 58.838 55.803 0.057 0.000 0.869 29 Q CB -1.123 27.638 28.738 0.039 0.000 0.906 29 Q HN -0.307 7.791 8.270 0.044 0.199 0.426 30 A N -0.675 122.177 122.820 0.053 0.000 1.851 30 A HA -0.266 4.081 4.320 0.044 0.000 0.216 30 A C 2.074 179.692 177.584 0.056 0.000 1.195 30 A CA 3.232 55.298 52.037 0.047 0.000 0.622 30 A CB -0.908 18.113 19.000 0.035 0.000 0.831 30 A HN -0.616 7.547 8.150 0.046 0.015 0.444 31 V N -1.772 118.178 119.914 0.061 0.000 2.548 31 V HA -0.305 3.839 4.120 0.039 0.000 0.249 31 V C 1.587 177.736 176.094 0.091 0.000 1.055 31 V CA 2.202 64.537 62.300 0.058 0.000 1.065 31 V CB 0.189 32.043 31.823 0.052 0.000 0.681 31 V HN -0.432 7.794 8.190 0.059 0.000 0.462 32 I N 0.965 121.631 120.570 0.160 0.000 2.208 32 I HA -0.628 3.825 4.170 0.471 0.000 0.245 32 I C 1.906 178.201 176.117 0.297 0.000 1.097 32 I CA 4.575 66.074 61.300 0.331 0.000 1.363 32 I CB -0.317 37.845 38.000 0.270 0.000 1.051 32 I HN 0.563 8.745 8.210 0.131 0.107 0.413 33 Q N -1.472 118.428 119.800 0.168 0.000 2.197 33 Q HA -0.468 3.969 4.340 0.163 0.000 0.207 33 Q C 1.966 178.009 176.000 0.071 0.000 0.984 33 Q CA 3.602 59.479 55.803 0.124 0.000 0.869 33 Q CB -0.792 27.992 28.738 0.077 0.000 0.906 33 Q HN 0.233 8.394 8.270 0.130 0.187 0.426 34 E N -0.141 120.080 120.200 0.034 0.000 2.072 34 E HA -0.230 4.118 4.350 -0.003 0.000 0.190 34 E C 2.277 178.816 176.600 -0.102 0.000 0.982 34 E CA 2.726 59.116 56.400 -0.016 0.000 0.803 34 E CB -0.497 29.195 29.700 -0.013 0.000 0.755 34 E HN -0.768 7.478 8.360 0.049 0.143 0.453 35 L N -0.625 120.463 121.223 -0.225 0.000 2.141 35 L HA -0.339 3.731 4.340 -0.450 0.000 0.209 35 L C 2.264 178.714 176.870 -0.700 0.000 1.094 35 L CA 2.812 57.265 54.840 -0.645 0.000 0.763 35 L CB -0.312 40.985 42.059 -1.271 0.000 0.908 35 L HN -0.187 7.886 8.230 -0.116 0.087 0.437 36 R N -0.016 120.368 120.500 -0.193 0.000 2.082 36 R HA -0.363 4.184 4.340 0.344 0.000 0.234 36 R C 2.316 178.642 176.300 0.043 0.000 1.136 36 R CA 4.139 60.328 56.100 0.149 0.000 0.935 36 R CB -0.315 30.146 30.300 0.268 0.000 0.842 36 R HN 0.497 8.582 8.270 0.013 0.193 0.430 37 K N -1.029 119.383 120.400 0.020 0.000 2.097 37 K HA -0.278 4.059 4.320 0.029 0.000 0.206 37 K C 2.371 178.977 176.600 0.011 0.000 1.049 37 K CA 3.132 59.429 56.287 0.016 0.000 0.933 37 K CB -0.300 32.206 32.500 0.010 0.000 0.717 37 K HN -0.296 7.971 8.250 0.027 0.000 0.442 38 c N -0.411 118.178 118.600 -0.018 0.000 2.436 38 c HA -0.230 nan 4.570 nan 0.000 0.277 38 c C 2.385 176.553 174.090 0.130 0.000 1.241 38 c CA 2.132 58.484 56.329 0.038 0.000 1.721 38 c CB -0.928 41.544 42.510 -0.062 0.000 2.043 38 c HN 0.095 8.094 8.230 -0.073 0.187 0.472 39 c N 1.901 120.511 118.600 0.016 0.000 2.432 39 c HA -0.333 nan 4.570 nan 0.000 0.277 39 c C 1.788 175.979 174.090 0.168 0.000 1.249 39 c CA 3.558 59.934 56.329 0.077 0.000 1.725 39 c CB -1.443 41.089 42.510 0.037 0.000 2.028 39 c HN 0.386 8.359 8.230 -0.107 0.193 0.477 40 A N -1.807 121.080 122.820 0.112 0.000 2.248 40 A HA -0.140 4.234 4.320 0.090 0.000 0.210 40 A C 0.805 178.411 177.584 0.036 0.000 1.174 40 A CA 1.828 53.914 52.037 0.080 0.000 0.750 40 A CB -0.596 18.440 19.000 0.059 0.000 0.780 40 A HN 0.193 8.394 8.150 0.086 0.000 0.478 41 Q N -2.328 117.488 119.800 0.026 0.000 2.451 41 Q HA -0.109 4.117 4.340 -0.190 0.000 0.206 41 Q C -0.587 175.136 176.000 -0.462 0.000 0.947 41 Q CA 0.546 56.211 55.803 -0.231 0.000 0.937 41 Q CB 0.495 29.043 28.738 -0.317 0.000 1.025 41 Q HN -0.517 7.656 8.270 0.156 0.191 0.511 42 Y N -2.730 117.566 120.300 -0.006 0.000 2.609 42 Y HA 0.312 4.860 4.550 -0.004 0.000 0.342 42 Y C -2.523 173.378 175.900 0.003 0.000 1.058 42 Y CA -3.326 54.772 58.100 -0.004 0.000 1.055 42 Y CB 1.690 40.145 38.460 -0.009 0.000 1.292 42 Y HN -0.471 7.870 8.280 0.212 0.066 0.476 43 P HA 0.119 4.586 4.420 0.079 0.000 0.269 43 P C 0.199 177.562 177.300 0.105 0.000 1.263 43 P CA -0.148 63.013 63.100 0.103 0.000 0.813 43 P CB 0.069 31.814 31.700 0.075 0.000 0.868 44 K N 6.390 126.843 120.400 0.090 0.000 2.127 44 K HA -0.401 3.976 4.320 0.095 0.000 0.212 44 K C 2.602 179.228 176.600 0.043 0.000 1.050 44 K CA 2.894 59.227 56.287 0.076 0.000 0.929 44 K CB -1.008 31.535 32.500 0.071 0.000 0.715 44 K HN 0.066 8.368 8.250 0.087 0.000 0.457 45 G N -3.007 105.814 108.800 0.035 0.000 2.527 45 G HA2 -0.174 3.795 3.960 0.014 0.000 0.219 45 G HA3 -0.174 3.798 3.960 0.019 0.000 0.219 45 G C 0.232 175.132 174.900 0.001 0.000 1.117 45 G CA 0.889 45.999 45.100 0.017 0.000 0.759 45 G HN 0.004 8.293 8.290 0.042 0.026 0.556 46 R N -0.099 120.401 120.500 0.000 0.000 2.154 46 R HA -0.311 4.016 4.340 -0.022 0.000 0.248 46 R C -0.501 175.738 176.300 -0.102 0.000 1.155 46 R CA 2.023 58.099 56.100 -0.041 0.000 0.979 46 R CB 0.603 30.884 30.300 -0.031 0.000 0.869 46 R HN 0.139 8.247 8.270 0.029 0.179 0.452 47 S N -7.463 108.178 115.700 -0.098 0.000 2.541 47 S HA 0.304 4.705 4.470 -0.115 0.000 0.280 47 S C 0.003 174.573 174.600 -0.051 0.000 1.112 47 S CA -2.331 55.801 58.200 -0.114 0.000 0.925 47 S CB 2.313 65.391 63.200 -0.204 0.000 1.067 47 S HN -0.477 7.762 8.310 -0.059 0.036 0.479 48 V N 6.603 126.492 119.914 -0.041 0.000 2.270 48 V HA -0.268 3.849 4.120 -0.005 0.000 0.245 48 V C 1.462 177.563 176.094 0.012 0.000 1.043 48 V CA 3.565 65.858 62.300 -0.012 0.000 1.014 48 V CB -0.679 31.135 31.823 -0.015 0.000 0.645 48 V HN 0.539 8.947 8.190 -0.058 -0.253 0.447 49 V N -2.071 117.845 119.914 0.003 0.000 2.407 49 V HA -0.393 3.774 4.120 0.079 0.000 0.248 49 V C 1.897 178.059 176.094 0.113 0.000 1.055 49 V CA 3.612 65.942 62.300 0.049 0.000 1.049 49 V CB -1.426 30.399 31.823 0.003 0.000 0.662 49 V HN -0.497 7.903 8.190 -0.027 -0.227 0.455 50 c N -0.081 118.540 118.600 0.035 0.000 2.440 50 c HA -0.291 nan 4.570 nan 0.000 0.278 50 c C 1.795 175.972 174.090 0.146 0.000 1.295 50 c CA 3.672 60.051 56.329 0.083 0.000 1.738 50 c CB -2.351 40.154 42.510 -0.009 0.000 1.987 50 c HN -0.028 8.183 8.230 -0.032 0.000 0.492 51 S N 0.076 115.824 115.700 0.080 0.000 2.447 51 S HA -0.261 4.250 4.470 0.068 0.000 0.233 51 S C 1.743 176.387 174.600 0.073 0.000 1.006 51 S CA 4.113 62.352 58.200 0.066 0.000 0.957 51 S CB -0.655 62.565 63.200 0.033 0.000 0.773 51 S HN 0.081 8.228 8.310 0.044 0.189 0.507 52 G N -0.482 108.379 108.800 0.102 0.000 2.464 52 G HA2 -0.064 3.917 3.960 0.034 0.000 0.217 52 G HA3 -0.064 3.990 3.960 0.104 -0.031 0.217 52 G C 0.912 175.847 174.900 0.058 0.000 1.138 52 G CA 1.339 46.488 45.100 0.081 0.000 0.793 52 G HN -0.609 7.590 8.290 0.123 0.165 0.539 53 F N 2.920 122.869 119.950 -0.001 0.000 2.219 53 F HA -0.053 4.475 4.527 0.003 0.000 0.294 53 F C 1.281 177.086 175.800 0.008 0.000 1.086 53 F CA 3.248 61.251 58.000 0.004 0.000 1.330 53 F CB 0.820 39.825 39.000 0.008 0.000 1.047 53 F HN -0.569 7.757 8.300 0.344 0.181 0.495 54 E N -1.896 118.377 120.200 0.122 0.000 2.265 54 E HA -0.303 4.227 4.350 0.054 -0.148 0.196 54 E C 2.429 179.017 176.600 -0.021 0.000 0.996 54 E CA 3.459 59.891 56.400 0.052 0.000 0.832 54 E CB -0.654 29.094 29.700 0.080 0.000 0.756 54 E HN -0.395 8.093 8.360 0.214 0.000 0.491 55 K N -1.432 118.944 120.400 -0.039 0.000 2.062 55 K HA -0.186 4.108 4.320 -0.043 0.000 0.205 55 K C 2.382 178.911 176.600 -0.119 0.000 1.051 55 K CA 2.378 58.629 56.287 -0.061 0.000 0.941 55 K CB -0.755 31.720 32.500 -0.042 0.000 0.719 55 K HN -0.268 7.861 8.250 -0.017 0.112 0.440 56 E N 0.677 120.745 120.200 -0.220 0.000 2.085 56 E HA -0.347 3.873 4.350 -0.217 0.000 0.194 56 E C 2.090 178.529 176.600 -0.267 0.000 0.994 56 E CA 3.545 59.757 56.400 -0.314 0.000 0.801 56 E CB -0.200 29.135 29.700 -0.608 0.000 0.743 56 E HN -0.022 8.026 8.360 -0.233 0.172 0.453 57 E N -1.250 118.801 120.200 -0.249 0.000 2.058 57 E HA -0.431 3.841 4.350 -0.130 0.000 0.194 57 E C 2.174 178.728 176.600 -0.077 0.000 0.997 57 E CA 3.229 59.552 56.400 -0.128 0.000 0.801 57 E CB -0.213 29.457 29.700 -0.050 0.000 0.746 57 E HN 0.503 8.575 8.360 -0.289 0.116 0.450 58 E N -0.759 119.403 120.200 -0.064 0.000 2.058 58 E HA -0.339 3.992 4.350 -0.031 0.000 0.194 58 E C 1.915 178.485 176.600 -0.050 0.000 0.997 58 E CA 2.659 59.033 56.400 -0.044 0.000 0.801 58 E CB -0.480 29.201 29.700 -0.033 0.000 0.746 58 E HN -0.520 7.798 8.360 -0.070 0.000 0.450 59 E N -0.911 119.248 120.200 -0.068 0.000 2.058 59 E HA -0.412 3.910 4.350 -0.047 0.000 0.194 59 E C 2.594 179.160 176.600 -0.055 0.000 0.997 59 E CA 3.307 59.669 56.400 -0.063 0.000 0.801 59 E CB -0.257 29.395 29.700 -0.079 0.000 0.746 59 E HN 0.237 8.371 8.360 -0.086 0.174 0.450 60 N N -1.203 117.456 118.700 -0.069 0.000 2.244 60 N HA -0.267 4.446 4.740 -0.044 0.000 0.183 60 N C 2.064 177.554 175.510 -0.032 0.000 1.016 60 N CA 3.488 56.508 53.050 -0.051 0.000 0.866 60 N CB 0.317 38.767 38.487 -0.062 0.000 0.980 60 N HN 0.117 8.334 8.380 -0.094 0.107 0.430 61 L N -0.671 120.533 121.223 -0.031 0.000 2.095 61 L HA -0.194 4.138 4.340 -0.014 0.000 0.204 61 L C 2.130 178.990 176.870 -0.017 0.000 1.080 61 L CA 3.185 58.014 54.840 -0.019 0.000 0.759 61 L CB 0.029 42.078 42.059 -0.016 0.000 0.914 61 L HN -0.148 7.907 8.230 -0.041 0.151 0.439 62 T N 0.656 115.198 114.554 -0.020 0.000 2.720 62 T HA -0.399 3.943 4.350 -0.014 0.000 0.268 62 T C 2.051 176.742 174.700 -0.015 0.000 1.037 62 T CA 4.639 66.728 62.100 -0.017 0.000 1.144 62 T CB -0.160 68.696 68.868 -0.021 0.000 0.864 62 T HN 0.444 8.558 8.240 -0.026 0.110 0.444 63 R N -0.610 119.878 120.500 -0.018 0.000 2.235 63 R HA -0.239 4.093 4.340 -0.013 0.000 0.213 63 R C 0.260 176.554 176.300 -0.010 0.000 1.059 63 R CA 1.268 57.360 56.100 -0.015 0.000 0.997 63 R CB 0.027 30.316 30.300 -0.019 0.000 0.884 63 R HN 0.064 8.143 8.270 -0.024 0.176 0.462 64 K N -2.295 118.099 120.400 -0.010 0.000 3.130 64 K HA -0.336 4.040 4.320 -0.007 -0.060 0.282 64 K C -1.580 175.017 176.600 -0.004 0.000 1.145 64 K CA 1.178 57.461 56.287 -0.007 0.000 0.831 64 K CB -1.895 30.602 32.500 -0.005 0.000 1.226 64 K HN -0.258 7.815 8.250 -0.013 0.168 0.478 65 S N -5.376 110.321 115.700 -0.005 0.000 2.595 65 S HA 0.102 4.572 4.470 -0.000 0.000 0.270 65 S C -1.089 173.510 174.600 -0.002 0.000 1.145 65 S CA -0.580 57.618 58.200 -0.002 0.000 0.825 65 S CB 2.154 65.353 63.200 -0.001 0.000 1.107 65 S HN -0.625 7.651 8.310 -0.008 0.029 0.461 66 A N 1.493 124.314 122.820 0.002 0.000 2.281 66 A HA 0.149 4.471 4.320 0.004 0.000 0.231 66 A C 0.301 177.889 177.584 0.005 0.000 1.317 66 A CA 0.008 52.048 52.037 0.005 0.000 0.959 66 A CB -1.022 17.983 19.000 0.009 0.000 0.900 66 A HN 0.539 8.691 8.150 0.003 0.000 0.497 67 S N 0.407 116.109 115.700 0.002 0.000 2.612 67 S HA -0.217 4.256 4.470 0.006 0.000 0.253 67 S C -0.049 174.554 174.600 0.006 0.000 1.346 67 S CA 1.271 59.473 58.200 0.004 0.000 0.976 67 S CB 0.635 63.836 63.200 0.001 0.000 0.949 67 S HN -0.630 7.541 8.310 -0.000 0.139 0.584 68 K N 0.000 120.406 120.400 0.009 0.000 0.000 68 K HA 0.000 4.333 4.320 0.022 0.000 0.000 68 K CA 0.000 56.297 56.287 0.017 0.000 0.000 68 K CB 0.000 32.506 32.500 0.011 0.000 0.000 68 K HN 0.000 8.255 8.250 0.009 0.000 0.000