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 2l54_1_A DATA FIRST_RESID 6 DATA SEQUENCE YQDQEQRILK FLEELGEGKA TTAHDLSGKL GTPKKEIARV LASLAKKGKL DATA SEQUENCE QKEAGTPPLW KIA 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 6 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 6 Y C 0.000 175.895 175.900 -0.008 0.000 1.272 6 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 6 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 7 Q N 0.557 120.463 119.800 0.177 0.000 3.177 7 Q HA -0.274 4.106 4.340 0.066 0.000 0.221 7 Q C 1.369 177.410 176.000 0.069 0.000 1.195 7 Q CA 1.626 57.480 55.803 0.086 0.000 1.175 7 Q CB 0.355 29.127 28.738 0.056 0.000 1.397 7 Q HN 0.302 8.691 8.270 0.198 0.000 0.652 8 D N -0.034 120.391 120.400 0.041 0.000 2.263 8 D HA -0.487 4.169 4.640 0.026 0.000 0.193 8 D C 1.833 178.153 176.300 0.034 0.000 1.013 8 D CA 4.390 58.408 54.000 0.030 0.000 0.892 8 D CB -0.269 40.543 40.800 0.020 0.000 0.909 8 D HN 0.411 8.801 8.370 0.034 0.000 0.449 9 Q N -1.525 118.302 119.800 0.044 0.000 2.096 9 Q HA -0.320 4.032 4.340 0.019 0.000 0.208 9 Q C 2.177 178.211 176.000 0.057 0.000 0.993 9 Q CA 2.882 58.712 55.803 0.045 0.000 0.862 9 Q CB -0.588 28.184 28.738 0.056 0.000 0.915 9 Q HN 0.084 8.354 8.270 0.046 0.027 0.416 10 E N -1.551 118.700 120.200 0.085 0.000 2.076 10 E HA -0.229 4.143 4.350 0.037 0.000 0.190 10 E C 2.488 179.089 176.600 0.002 0.000 0.979 10 E CA 2.783 59.201 56.400 0.031 0.000 0.807 10 E CB -0.346 29.320 29.700 -0.058 0.000 0.761 10 E HN 0.290 8.622 8.360 0.115 0.097 0.454 11 Q N -1.607 118.200 119.800 0.011 0.000 2.234 11 Q HA -0.316 4.024 4.340 -0.001 0.000 0.206 11 Q C 2.996 179.012 176.000 0.028 0.000 0.980 11 Q CA 2.376 58.186 55.803 0.011 0.000 0.869 11 Q CB -0.563 28.183 28.738 0.014 0.000 0.912 11 Q HN -0.599 7.621 8.270 0.023 0.064 0.436 12 R N 0.453 120.972 120.500 0.032 0.000 2.051 12 R HA -0.151 4.222 4.340 0.054 0.000 0.225 12 R C 2.423 178.768 176.300 0.075 0.000 1.155 12 R CA 2.460 58.587 56.100 0.044 0.000 0.945 12 R CB -0.318 29.993 30.300 0.018 0.000 0.840 12 R HN 0.182 8.437 8.270 0.027 0.032 0.432 13 I N -2.269 118.328 120.570 0.045 0.000 2.248 13 I HA -0.576 3.635 4.170 0.069 0.000 0.248 13 I C 1.353 177.550 176.117 0.135 0.000 1.107 13 I CA 3.549 64.891 61.300 0.070 0.000 1.373 13 I CB -0.691 37.317 38.000 0.012 0.000 1.055 13 I HN -0.725 7.498 8.210 0.021 0.000 0.418 14 L N -0.794 120.471 121.223 0.071 0.000 2.027 14 L HA -0.312 4.058 4.340 0.049 0.000 0.206 14 L C 2.165 179.076 176.870 0.068 0.000 1.074 14 L CA 3.041 57.911 54.840 0.051 0.000 0.745 14 L CB -1.256 40.806 42.059 0.005 0.000 0.898 14 L HN 0.328 8.569 8.230 0.042 0.014 0.433 15 K N -1.552 118.894 120.400 0.078 0.000 2.283 15 K HA -0.246 4.097 4.320 0.038 0.000 0.202 15 K C 2.724 179.387 176.600 0.104 0.000 1.048 15 K CA 2.512 58.841 56.287 0.070 0.000 0.948 15 K CB -0.374 32.164 32.500 0.063 0.000 0.742 15 K HN -0.733 7.489 8.250 0.073 0.072 0.458 16 F N 0.660 120.614 119.950 0.007 0.000 2.060 16 F HA -0.326 4.212 4.527 0.018 0.000 0.295 16 F C 1.637 177.451 175.800 0.022 0.000 1.120 16 F CA 3.286 61.296 58.000 0.016 0.000 1.205 16 F CB 0.242 39.253 39.000 0.018 0.000 0.986 16 F HN -0.306 8.002 8.300 0.271 0.154 0.470 17 L N -4.205 117.004 121.223 -0.024 0.000 2.083 17 L HA -0.369 3.790 4.340 -0.302 0.000 0.209 17 L C 1.790 178.586 176.870 -0.124 0.000 1.083 17 L CA 3.729 58.495 54.840 -0.123 0.000 0.752 17 L CB -0.758 41.326 42.059 0.042 0.000 0.899 17 L HN -0.533 7.829 8.230 0.221 0.000 0.433 18 E N -2.677 117.487 120.200 -0.061 0.000 2.358 18 E HA -0.296 4.026 4.350 -0.047 0.000 0.195 18 E C 1.356 177.914 176.600 -0.070 0.000 1.010 18 E CA 2.079 58.450 56.400 -0.049 0.000 0.856 18 E CB -0.425 29.264 29.700 -0.018 0.000 0.795 18 E HN -0.394 7.943 8.360 -0.017 0.013 0.504 19 E N -1.143 118.994 120.200 -0.106 0.000 2.358 19 E HA -0.173 4.142 4.350 -0.058 0.000 0.195 19 E C 0.690 177.208 176.600 -0.137 0.000 1.010 19 E CA 1.848 58.187 56.400 -0.101 0.000 0.856 19 E CB 0.094 29.743 29.700 -0.085 0.000 0.795 19 E HN -0.598 7.507 8.360 -0.128 0.179 0.504 20 L N -6.222 114.883 121.223 -0.196 0.000 2.577 20 L HA 0.424 4.686 4.340 -0.131 0.000 0.225 20 L C 0.137 176.943 176.870 -0.108 0.000 1.053 20 L CA -0.051 54.687 54.840 -0.171 0.000 0.866 20 L CB 2.558 44.462 42.059 -0.259 0.000 1.132 20 L HN -0.751 7.183 8.230 -0.230 0.158 0.486 21 G N -0.618 108.123 108.800 -0.098 0.000 1.834 21 G HA2 0.038 3.969 3.960 -0.048 0.000 0.247 21 G HA3 0.038 3.967 3.960 -0.051 0.000 0.247 21 G C -2.528 172.345 174.900 -0.045 0.000 1.691 21 G CA 0.073 45.138 45.100 -0.059 0.000 0.922 21 G HN -0.420 7.797 8.290 -0.122 0.000 0.682 22 E N 3.962 124.143 120.200 -0.032 0.000 2.324 22 E HA -0.177 4.162 4.350 -0.019 0.000 0.271 22 E C 0.373 176.966 176.600 -0.011 0.000 1.028 22 E CA 0.494 56.882 56.400 -0.020 0.000 0.890 22 E CB -0.266 29.424 29.700 -0.016 0.000 1.004 22 E HN 0.266 8.608 8.360 -0.031 0.000 0.431 23 G N 3.269 112.067 108.800 -0.003 0.000 2.132 23 G HA2 -0.377 3.588 3.960 0.008 0.000 0.234 23 G HA3 -0.377 3.584 3.960 0.001 0.000 0.234 23 G C -1.025 173.879 174.900 0.008 0.000 0.989 23 G CA -0.124 44.978 45.100 0.004 0.000 0.676 23 G HN 0.507 8.797 8.290 -0.001 0.000 0.522 24 K N -0.675 119.730 120.400 0.008 0.000 2.279 24 K HA 0.319 4.648 4.320 0.016 0.000 0.238 24 K C -1.339 175.283 176.600 0.037 0.000 1.084 24 K CA -1.694 54.601 56.287 0.013 0.000 0.885 24 K CB 2.535 35.033 32.500 -0.004 0.000 1.319 24 K HN -0.653 7.566 8.250 0.003 0.033 0.494 25 A N -1.092 121.757 122.820 0.048 0.000 2.284 25 A HA 0.467 4.860 4.320 0.123 0.000 0.317 25 A C -1.423 176.227 177.584 0.109 0.000 1.120 25 A CA -0.773 51.321 52.037 0.095 0.000 0.900 25 A CB 0.988 20.041 19.000 0.088 0.000 1.319 25 A HN 0.013 8.182 8.150 0.032 0.000 0.494 26 T N -3.046 111.630 114.554 0.204 0.000 2.762 26 T HA 0.230 4.668 4.350 0.147 0.000 0.301 26 T C -1.578 173.291 174.700 0.282 0.000 1.299 26 T CA -0.869 61.383 62.100 0.254 0.000 1.005 26 T CB 2.042 71.145 68.868 0.392 0.000 1.377 26 T HN -0.153 8.245 8.240 0.263 0.000 0.504 27 T N -0.570 114.141 114.554 0.262 0.000 2.942 27 T HA 0.374 4.561 4.350 -0.272 0.000 0.289 27 T C 0.165 175.077 174.700 0.353 0.000 1.044 27 T CA -2.992 59.169 62.100 0.103 0.000 1.023 27 T CB 3.425 72.347 68.868 0.088 0.000 1.123 27 T HN -0.363 8.057 8.240 0.298 0.000 0.512 28 A N 1.671 124.654 122.820 0.273 0.000 1.877 28 A HA -0.293 4.350 4.320 0.538 0.000 0.216 28 A C 1.334 178.968 177.584 0.083 0.000 1.186 28 A CA 3.037 55.263 52.037 0.314 0.000 0.620 28 A CB -0.379 18.744 19.000 0.205 0.000 0.822 28 A HN 0.381 8.474 8.150 -0.096 0.000 0.443 29 H N -2.971 116.180 119.070 0.135 0.000 2.426 29 H HA -0.415 4.190 4.556 0.081 0.000 0.298 29 H C 1.232 176.636 175.328 0.126 0.000 1.107 29 H CA 3.537 59.643 56.048 0.097 0.000 1.298 29 H CB -0.416 29.382 29.762 0.060 0.000 1.377 29 H HN -0.089 8.065 8.280 -0.210 0.000 0.519 30 D N -1.617 118.968 120.400 0.309 0.000 2.213 30 D HA -0.093 4.728 4.640 0.302 0.000 0.205 30 D C 2.103 178.613 176.300 0.351 0.000 0.961 30 D CA 1.918 56.144 54.000 0.377 0.000 0.853 30 D CB 0.225 41.298 40.800 0.456 0.000 0.967 30 D HN -0.786 7.646 8.370 0.322 0.130 0.496 31 L N 0.204 121.498 121.223 0.119 0.000 1.961 31 L HA -0.385 3.113 4.340 -1.403 0.000 0.209 31 L C 1.803 178.509 176.870 -0.274 0.000 1.075 31 L CA 3.667 58.238 54.840 -0.448 0.000 0.749 31 L CB 0.162 42.059 42.059 -0.270 0.000 0.890 31 L HN -0.334 7.938 8.230 0.237 0.100 0.433 32 S N -2.235 113.405 115.700 -0.100 0.000 2.440 32 S HA -0.327 4.177 4.470 -0.097 -0.092 0.238 32 S C 2.114 176.702 174.600 -0.020 0.000 1.010 32 S CA 3.168 61.330 58.200 -0.063 0.000 0.972 32 S CB -0.203 62.981 63.200 -0.026 0.000 0.774 32 S HN -0.019 8.266 8.310 -0.041 0.000 0.501 33 G N 0.460 109.277 108.800 0.028 0.000 2.404 33 G HA2 -0.193 3.801 3.960 0.057 0.000 0.214 33 G HA3 -0.193 3.926 3.960 0.108 -0.094 0.214 33 G C 0.810 175.747 174.900 0.062 0.000 1.189 33 G CA 1.399 46.539 45.100 0.067 0.000 0.789 33 G HN -0.670 7.519 8.290 0.046 0.128 0.533 34 K N 0.630 121.081 120.400 0.086 0.000 2.005 34 K HA -0.085 4.304 4.320 0.115 0.000 0.206 34 K C 2.599 179.210 176.600 0.018 0.000 1.044 34 K CA 0.869 57.225 56.287 0.114 0.000 0.942 34 K CB -0.103 32.596 32.500 0.332 0.000 0.727 34 K HN -0.406 7.904 8.250 0.100 0.000 0.439 35 L N -2.827 118.332 121.223 -0.106 0.000 2.265 35 L HA -0.196 4.105 4.340 -0.066 0.000 0.215 35 L C 1.033 177.864 176.870 -0.065 0.000 1.117 35 L CA 1.778 56.548 54.840 -0.117 0.000 0.782 35 L CB -0.072 41.847 42.059 -0.233 0.000 0.914 35 L HN -0.054 8.038 8.230 -0.229 0.000 0.441 36 G N -3.897 104.874 108.800 -0.049 0.000 2.168 36 G HA2 -0.351 3.726 3.960 -0.012 0.000 0.257 36 G HA3 -0.351 3.601 3.960 -0.014 0.000 0.257 36 G C -0.434 174.445 174.900 -0.035 0.000 0.997 36 G CA 0.529 45.614 45.100 -0.025 0.000 0.708 36 G HN -0.222 7.918 8.290 -0.052 0.119 0.520 37 T N -1.158 113.360 114.554 -0.060 0.000 2.934 37 T HA 0.351 4.674 4.350 -0.045 0.000 0.283 37 T C -2.160 172.509 174.700 -0.051 0.000 1.005 37 T CA -3.317 58.747 62.100 -0.059 0.000 1.041 37 T CB 0.415 69.233 68.868 -0.082 0.000 1.042 37 T HN -0.522 7.620 8.240 -0.085 0.047 0.505 38 P HA 0.139 4.545 4.420 -0.023 0.000 0.272 38 P C 0.401 177.676 177.300 -0.040 0.000 1.223 38 P CA -0.864 62.216 63.100 -0.033 0.000 0.784 38 P CB 1.192 32.875 31.700 -0.028 0.000 0.923 39 K N 1.519 121.904 120.400 -0.025 0.000 2.209 39 K HA -0.293 4.014 4.320 -0.021 0.000 0.204 39 K C 2.529 179.114 176.600 -0.025 0.000 1.048 39 K CA 3.588 59.865 56.287 -0.017 0.000 0.940 39 K CB -0.111 32.391 32.500 0.002 0.000 0.729 39 K HN 0.431 8.671 8.250 -0.017 0.000 0.451 40 K N -2.221 118.163 120.400 -0.027 0.000 2.148 40 K HA -0.217 4.089 4.320 -0.023 0.000 0.204 40 K C 2.208 178.776 176.600 -0.053 0.000 1.050 40 K CA 2.764 59.032 56.287 -0.031 0.000 0.942 40 K CB -0.656 31.830 32.500 -0.023 0.000 0.724 40 K HN 0.091 8.293 8.250 -0.023 0.034 0.446 41 E N 0.188 120.351 120.200 -0.063 0.000 2.021 41 E HA -0.193 4.115 4.350 -0.070 0.000 0.189 41 E C 1.925 178.455 176.600 -0.116 0.000 0.980 41 E CA 2.655 59.008 56.400 -0.079 0.000 0.803 41 E CB -0.241 29.416 29.700 -0.071 0.000 0.766 41 E HN -0.600 7.590 8.360 -0.055 0.137 0.449 42 I N -3.238 117.248 120.570 -0.140 0.000 2.264 42 I HA -0.470 3.569 4.170 -0.218 0.000 0.248 42 I C 1.766 177.699 176.117 -0.307 0.000 1.111 42 I CA 3.576 64.744 61.300 -0.221 0.000 1.382 42 I CB -0.562 37.304 38.000 -0.222 0.000 1.060 42 I HN -0.528 7.613 8.210 -0.115 0.000 0.418 43 A N -1.850 120.831 122.820 -0.231 0.000 2.014 43 A HA -0.204 3.856 4.320 -0.434 0.000 0.218 43 A C 1.875 179.352 177.584 -0.178 0.000 1.163 43 A CA 2.562 54.456 52.037 -0.239 0.000 0.652 43 A CB -0.795 18.158 19.000 -0.079 0.000 0.808 43 A HN -0.190 7.853 8.150 -0.149 0.018 0.449 44 R N -0.665 119.754 120.500 -0.135 0.000 2.052 44 R HA -0.115 4.176 4.340 -0.081 0.000 0.226 44 R C 2.238 178.473 176.300 -0.109 0.000 1.145 44 R CA 2.986 59.027 56.100 -0.099 0.000 0.952 44 R CB 0.403 30.658 30.300 -0.076 0.000 0.847 44 R HN -0.385 7.645 8.270 -0.130 0.162 0.431 45 V N -0.771 119.071 119.914 -0.120 0.000 2.469 45 V HA -0.378 3.699 4.120 -0.072 0.000 0.251 45 V C 1.732 177.755 176.094 -0.119 0.000 1.064 45 V CA 3.985 66.225 62.300 -0.100 0.000 1.066 45 V CB -0.864 30.905 31.823 -0.090 0.000 0.667 45 V HN 0.033 8.148 8.190 -0.126 0.000 0.461 46 L N 0.525 121.625 121.223 -0.204 0.000 2.056 46 L HA -0.261 3.954 4.340 -0.207 0.000 0.207 46 L C 2.137 178.922 176.870 -0.142 0.000 1.078 46 L CA 3.265 57.958 54.840 -0.245 0.000 0.749 46 L CB -1.841 39.919 42.059 -0.499 0.000 0.901 46 L HN -0.371 7.690 8.230 -0.244 0.023 0.433 47 A N -2.964 119.784 122.820 -0.119 0.000 2.016 47 A HA -0.159 4.135 4.320 -0.043 0.000 0.217 47 A C 1.856 179.415 177.584 -0.041 0.000 1.162 47 A CA 2.439 54.440 52.037 -0.060 0.000 0.662 47 A CB -0.783 18.189 19.000 -0.046 0.000 0.812 47 A HN -0.562 7.422 8.150 -0.145 0.079 0.450 48 S N -1.473 114.198 115.700 -0.049 0.000 2.395 48 S HA -0.130 4.322 4.470 -0.029 0.000 0.225 48 S C 2.130 176.723 174.600 -0.012 0.000 1.027 48 S CA 2.741 60.921 58.200 -0.034 0.000 0.965 48 S CB 0.288 63.461 63.200 -0.045 0.000 0.812 48 S HN -0.310 7.836 8.310 -0.069 0.122 0.482 49 L N 0.745 121.964 121.223 -0.007 0.000 2.109 49 L HA -0.107 4.268 4.340 0.057 0.000 0.207 49 L C 1.625 178.504 176.870 0.015 0.000 1.086 49 L CA 2.148 57.003 54.840 0.026 0.000 0.760 49 L CB -0.558 41.517 42.059 0.028 0.000 0.910 49 L HN 0.137 8.243 8.230 -0.030 0.106 0.437 50 A N -2.025 120.794 122.820 -0.002 0.000 2.125 50 A HA -0.325 4.087 4.320 0.011 -0.086 0.219 50 A C 1.063 178.653 177.584 0.010 0.000 1.156 50 A CA 2.473 54.514 52.037 0.006 0.000 0.671 50 A CB -0.821 18.181 19.000 0.004 0.000 0.794 50 A HN -0.450 7.689 8.150 -0.019 0.000 0.459 51 K N -2.544 117.860 120.400 0.007 0.000 2.113 51 K HA -0.280 4.044 4.320 0.006 0.000 0.208 51 K C 1.743 178.351 176.600 0.013 0.000 1.047 51 K CA 2.482 58.773 56.287 0.008 0.000 0.928 51 K CB -0.245 32.257 32.500 0.003 0.000 0.716 51 K HN -0.656 7.425 8.250 0.003 0.171 0.446 52 K N -4.396 116.015 120.400 0.019 0.000 2.305 52 K HA -0.031 4.300 4.320 0.018 0.000 0.199 52 K C 0.717 177.327 176.600 0.018 0.000 1.047 52 K CA 0.640 56.939 56.287 0.021 0.000 0.976 52 K CB 0.777 33.295 32.500 0.031 0.000 0.765 52 K HN -0.466 7.781 8.250 0.022 0.017 0.474 53 G N -0.926 107.885 108.800 0.017 0.000 2.144 53 G HA2 -0.315 3.706 3.960 0.018 0.000 0.218 53 G HA3 -0.315 3.654 3.960 0.016 0.000 0.218 53 G C -0.119 174.791 174.900 0.017 0.000 0.988 53 G CA -0.006 45.104 45.100 0.017 0.000 0.659 53 G HN -0.164 7.962 8.290 0.017 0.174 0.522 54 K N -1.133 119.277 120.400 0.016 0.000 2.334 54 K HA 0.121 4.448 4.320 0.012 0.000 0.195 54 K C -1.450 175.159 176.600 0.015 0.000 1.045 54 K CA 0.085 56.380 56.287 0.013 0.000 1.004 54 K CB 0.963 33.467 32.500 0.007 0.000 0.837 54 K HN -0.260 8.001 8.250 0.018 0.000 0.510 55 L N -3.104 118.129 121.223 0.016 0.000 2.332 55 L HA 0.182 4.534 4.340 0.020 0.000 0.269 55 L C -1.142 175.748 176.870 0.033 0.000 1.016 55 L CA -1.010 53.840 54.840 0.016 0.000 0.809 55 L CB 1.951 44.006 42.059 -0.007 0.000 1.280 55 L HN -0.432 7.807 8.230 0.016 0.000 0.447 56 Q N -2.025 117.809 119.800 0.056 0.000 2.418 56 Q HA 0.274 4.658 4.340 0.073 0.000 0.282 56 Q C -2.081 174.015 176.000 0.161 0.000 1.044 56 Q CA -1.020 54.836 55.803 0.088 0.000 0.813 56 Q CB 4.684 33.472 28.738 0.082 0.000 1.428 56 Q HN -0.207 8.097 8.270 0.056 0.000 0.402 57 K N 0.580 121.096 120.400 0.193 0.000 2.640 57 K HA 0.287 4.971 4.320 0.508 -0.059 0.245 57 K C -1.596 175.136 176.600 0.220 0.000 0.962 57 K CA -1.128 55.369 56.287 0.350 0.000 0.896 57 K CB 1.440 34.195 32.500 0.424 0.000 1.147 57 K HN 0.373 8.707 8.250 0.140 0.000 0.445 58 E N 5.067 125.362 120.200 0.158 0.000 1.939 58 E HA -0.154 4.231 4.350 0.059 0.000 0.259 58 E C -0.677 175.926 176.600 0.004 0.000 1.259 58 E CA 0.117 56.550 56.400 0.054 0.000 0.971 58 E CB -0.374 29.334 29.700 0.014 0.000 1.055 58 E HN 0.278 8.692 8.360 0.201 0.067 0.420 59 A N 6.860 129.699 122.820 0.031 0.000 3.094 59 A HA 0.225 4.531 4.320 -0.025 0.000 0.288 59 A C -1.048 176.535 177.584 -0.002 0.000 1.519 59 A CA -0.348 51.696 52.037 0.011 0.000 1.227 59 A CB -0.797 18.232 19.000 0.048 0.000 1.175 59 A HN 0.096 8.278 8.150 0.053 0.000 0.568 60 G N 1.189 109.975 108.800 -0.023 0.000 2.827 60 G HA2 0.178 4.132 3.960 -0.011 0.000 0.202 60 G HA3 0.178 4.132 3.960 -0.011 0.000 0.202 60 G C -0.617 174.266 174.900 -0.028 0.000 1.185 60 G CA 0.632 45.721 45.100 -0.017 0.000 0.920 60 G HN -0.744 7.480 8.290 -0.044 0.039 0.550 61 T N 0.443 114.983 114.554 -0.022 0.000 2.580 61 T HA -0.100 4.237 4.350 -0.022 0.000 0.265 61 T C -0.966 173.713 174.700 -0.036 0.000 1.063 61 T CA 2.207 64.292 62.100 -0.024 0.000 1.170 61 T CB -1.558 67.300 68.868 -0.018 0.000 0.863 61 T HN -0.277 7.954 8.240 -0.015 0.000 0.418 62 P HA 0.301 4.693 4.420 -0.047 0.000 0.269 62 P C -2.277 174.970 177.300 -0.088 0.000 1.252 62 P CA -2.140 60.929 63.100 -0.052 0.000 0.780 62 P CB -0.414 31.262 31.700 -0.039 0.000 0.829 63 P HA -0.020 4.284 4.420 -0.192 0.000 0.266 63 P C -1.061 176.088 177.300 -0.251 0.000 1.419 63 P CA -0.241 62.761 63.100 -0.163 0.000 1.112 63 P CB -0.697 30.945 31.700 -0.097 0.000 1.438 64 L N -3.864 117.134 121.223 -0.375 0.000 3.075 64 L HA 0.262 4.129 4.340 -0.788 0.000 0.274 64 L C -2.682 173.909 176.870 -0.464 0.000 1.006 64 L CA -0.219 54.321 54.840 -0.500 0.000 0.972 64 L CB 0.914 42.854 42.059 -0.198 0.000 1.515 64 L HN -0.508 7.522 8.230 -0.333 0.000 0.402 65 W N -2.265 119.062 121.300 0.044 0.000 2.169 65 W HA 0.273 5.027 4.660 0.029 -0.076 0.447 65 W C -0.535 176.005 176.519 0.035 0.000 1.829 65 W CA -1.213 56.154 57.345 0.037 0.000 2.025 65 W CB 1.161 30.647 29.460 0.043 0.000 1.542 65 W HN 0.180 8.126 8.180 -0.389 0.000 0.727 66 K N -3.316 117.269 120.400 0.310 0.000 2.495 66 K HA 0.334 4.741 4.320 0.145 0.000 0.268 66 K C -1.910 174.773 176.600 0.138 0.000 1.008 66 K CA -1.602 54.787 56.287 0.170 0.000 0.882 66 K CB 4.594 37.165 32.500 0.119 0.000 1.443 66 K HN 0.642 9.022 8.250 0.374 0.094 0.447 67 I N -5.230 115.395 120.570 0.092 0.000 2.530 67 I HA 0.350 4.561 4.170 0.068 0.000 0.297 67 I C -1.835 174.310 176.117 0.047 0.000 1.011 67 I CA -1.886 59.454 61.300 0.066 0.000 1.107 67 I CB 2.091 40.124 38.000 0.055 0.000 1.285 67 I HN 0.204 8.462 8.210 0.080 0.000 0.436 68 A N 0.000 122.841 122.820 0.035 0.000 2.254 68 A HA 0.000 4.336 4.320 0.026 0.000 0.244 68 A CA 0.000 52.053 52.037 0.026 0.000 0.836 68 A CB 0.000 19.016 19.000 0.027 0.000 0.831 68 A HN 0.000 8.170 8.150 0.034 0.000 0.486