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 2roe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKLKVEGMT CNHCVMAVTK ALKKVPGVEK VEVSLEKGEA LVEGTADPKA DATA SEQUENCE LVQAVEEEGY KAEVLA 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 L N 3.944 125.164 121.223 -0.006 0.000 2.452 2 L HA 0.120 4.457 4.340 -0.005 0.000 0.267 2 L C -0.571 176.295 176.870 -0.007 0.000 1.188 2 L CA 0.285 55.122 54.840 -0.006 0.000 0.821 2 L CB 1.258 43.313 42.059 -0.006 0.000 1.102 2 L HN 0.209 8.435 8.230 -0.006 0.000 0.470 3 K N 0.813 121.209 120.400 -0.007 0.000 2.292 3 K HA 0.233 4.548 4.320 -0.009 0.000 0.257 3 K C -1.469 175.126 176.600 -0.008 0.000 0.940 3 K CA -0.841 55.442 56.287 -0.007 0.000 0.811 3 K CB 1.746 34.243 32.500 -0.006 0.000 1.120 3 K HN 0.107 8.354 8.250 -0.005 0.000 0.428 4 L N 2.503 123.720 121.223 -0.010 0.000 2.401 4 L HA 0.439 4.904 4.340 -0.007 -0.130 0.266 4 L C -1.672 175.191 176.870 -0.011 0.000 0.991 4 L CA -1.112 53.721 54.840 -0.011 0.000 0.818 4 L CB 4.693 46.743 42.059 -0.015 0.000 1.321 4 L HN 0.454 8.677 8.230 -0.012 0.000 0.413 5 K N 3.549 123.945 120.400 -0.007 0.000 2.339 5 K HA 0.534 5.013 4.320 -0.008 -0.164 0.264 5 K C -1.519 175.079 176.600 -0.004 0.000 0.986 5 K CA -1.466 54.818 56.287 -0.005 0.000 0.866 5 K CB 2.052 34.552 32.500 -0.000 0.000 1.103 5 K HN 0.854 8.995 8.250 -0.005 0.107 0.441 6 V N 7.551 127.459 119.914 -0.010 0.000 2.547 6 V HA 0.406 4.655 4.120 0.002 -0.128 0.299 6 V C -1.702 174.398 176.094 0.010 0.000 1.040 6 V CA -1.153 61.141 62.300 -0.010 0.000 0.913 6 V CB 2.401 34.193 31.823 -0.051 0.000 0.992 6 V HN 0.522 8.585 8.190 -0.014 0.119 0.449 7 E N 3.649 123.874 120.200 0.042 0.000 2.265 7 E HA 0.312 4.688 4.350 0.044 0.000 0.262 7 E C -0.838 175.835 176.600 0.121 0.000 0.889 7 E CA -0.562 55.874 56.400 0.059 0.000 0.789 7 E CB 2.805 32.532 29.700 0.044 0.000 1.221 7 E HN 0.704 9.099 8.360 0.057 0.000 0.414 8 G N 1.188 110.070 108.800 0.137 0.000 2.551 8 G HA2 -0.237 3.802 3.960 0.132 0.000 0.186 8 G HA3 -0.237 3.903 3.960 0.300 0.000 0.186 8 G C -1.287 173.792 174.900 0.300 0.000 1.002 8 G CA -0.160 45.073 45.100 0.222 0.000 0.723 8 G HN 0.338 8.682 8.290 0.090 0.000 0.481 9 M N 0.619 120.319 119.600 0.167 0.000 2.350 9 M HA -0.009 4.578 4.480 0.178 0.000 0.338 9 M C -0.933 175.410 176.300 0.071 0.000 1.559 9 M CA 1.062 56.400 55.300 0.063 0.000 1.217 9 M CB -0.564 31.957 32.600 -0.132 0.000 1.808 9 M HN -0.199 8.141 8.290 0.084 0.000 0.458 10 T N 3.725 118.341 114.554 0.104 0.000 3.200 10 T HA 0.213 4.592 4.350 0.049 0.000 0.284 10 T C -0.878 173.861 174.700 0.065 0.000 1.009 10 T CA -0.166 61.975 62.100 0.069 0.000 0.907 10 T CB 0.598 69.506 68.868 0.066 0.000 1.120 10 T HN 0.343 8.680 8.240 0.162 0.000 0.534 11 C N 0.720 120.063 119.300 0.072 0.000 3.170 11 C HA 0.317 4.813 4.460 0.060 0.000 0.319 11 C C 0.211 175.241 174.990 0.067 0.000 1.260 11 C CA -1.790 57.275 59.018 0.077 0.000 1.374 11 C CB 2.089 29.899 27.740 0.118 0.000 1.739 11 C HN -0.472 7.743 8.230 0.067 0.056 0.479 12 N N 6.341 125.080 118.700 0.066 0.000 2.223 12 N HA -0.374 4.381 4.740 0.025 0.000 0.185 12 N C 1.272 176.838 175.510 0.094 0.000 1.016 12 N CA 3.376 56.458 53.050 0.054 0.000 0.863 12 N CB -0.472 38.041 38.487 0.043 0.000 0.983 12 N HN 0.601 9.018 8.380 0.062 0.000 0.429 13 H N 2.377 121.454 119.070 0.011 0.000 2.387 13 H HA -0.139 4.424 4.556 0.011 0.000 0.299 13 H C 1.973 177.312 175.328 0.019 0.000 1.099 13 H CA 2.885 58.944 56.048 0.020 0.000 1.315 13 H CB -0.312 29.472 29.762 0.036 0.000 1.380 13 H HN -0.429 7.962 8.280 0.212 0.016 0.513 14 C N -1.709 117.567 119.300 -0.041 0.000 2.436 14 C HA -0.298 4.054 4.460 -0.180 0.000 0.277 14 C C 2.166 177.005 174.990 -0.253 0.000 1.241 14 C CA 3.890 62.810 59.018 -0.164 0.000 1.721 14 C CB -0.863 26.837 27.740 -0.066 0.000 2.043 14 C HN -0.471 7.693 8.230 0.072 0.109 0.472 15 V N 0.915 120.736 119.914 -0.155 0.000 2.252 15 V HA -0.403 3.603 4.120 -0.191 0.000 0.249 15 V C 3.140 179.174 176.094 -0.101 0.000 1.056 15 V CA 4.449 66.668 62.300 -0.134 0.000 1.022 15 V CB -0.672 31.108 31.823 -0.072 0.000 0.641 15 V HN -0.692 7.446 8.190 -0.088 0.000 0.445 16 M N -2.058 117.513 119.600 -0.048 0.000 2.117 16 M HA -0.296 4.169 4.480 -0.024 0.000 0.262 16 M C 1.677 177.953 176.300 -0.039 0.000 1.065 16 M CA 3.672 58.960 55.300 -0.020 0.000 1.114 16 M CB -0.935 31.685 32.600 0.032 0.000 1.361 16 M HN 0.172 8.451 8.290 -0.019 0.000 0.408 17 A N 0.943 123.717 122.820 -0.076 0.000 1.883 17 A HA -0.276 4.023 4.320 -0.035 0.000 0.217 17 A C 2.141 179.673 177.584 -0.087 0.000 1.186 17 A CA 3.149 55.137 52.037 -0.082 0.000 0.624 17 A CB -0.782 18.131 19.000 -0.144 0.000 0.822 17 A HN -0.284 7.805 8.150 -0.102 0.000 0.444 18 V N -1.513 118.310 119.914 -0.150 0.000 2.407 18 V HA -0.448 3.597 4.120 -0.125 0.000 0.248 18 V C 2.253 178.290 176.094 -0.096 0.000 1.055 18 V CA 4.365 66.571 62.300 -0.157 0.000 1.049 18 V CB -0.778 30.874 31.823 -0.285 0.000 0.662 18 V HN 0.219 8.284 8.190 -0.208 0.000 0.455 19 T N 3.208 117.713 114.554 -0.081 0.000 2.622 19 T HA -0.457 3.862 4.350 -0.053 0.000 0.266 19 T C 1.897 176.576 174.700 -0.036 0.000 1.047 19 T CA 5.691 67.759 62.100 -0.052 0.000 1.159 19 T CB -0.481 68.363 68.868 -0.040 0.000 0.863 19 T HN 0.395 8.395 8.240 -0.094 0.184 0.422 20 K N 0.664 121.047 120.400 -0.028 0.000 2.057 20 K HA -0.332 3.980 4.320 -0.013 0.000 0.207 20 K C 2.254 178.844 176.600 -0.017 0.000 1.049 20 K CA 2.996 59.273 56.287 -0.016 0.000 0.931 20 K CB -0.110 32.386 32.500 -0.007 0.000 0.714 20 K HN -0.455 7.776 8.250 -0.030 0.000 0.440 21 A N -0.896 121.910 122.820 -0.023 0.000 1.908 21 A HA -0.269 4.046 4.320 -0.008 0.000 0.218 21 A C 2.637 180.211 177.584 -0.016 0.000 1.181 21 A CA 2.867 54.893 52.037 -0.017 0.000 0.627 21 A CB -0.535 18.453 19.000 -0.020 0.000 0.818 21 A HN -0.121 7.948 8.150 -0.033 0.061 0.445 22 L N -2.155 119.053 121.223 -0.025 0.000 2.093 22 L HA -0.356 3.974 4.340 -0.017 0.000 0.208 22 L C 2.380 179.242 176.870 -0.015 0.000 1.085 22 L CA 2.665 57.492 54.840 -0.021 0.000 0.755 22 L CB -0.103 41.939 42.059 -0.029 0.000 0.904 22 L HN 0.086 8.295 8.230 -0.035 0.000 0.435 23 K N -3.666 116.725 120.400 -0.014 0.000 2.442 23 K HA -0.251 4.063 4.320 -0.010 0.000 0.198 23 K C 0.994 177.590 176.600 -0.006 0.000 1.042 23 K CA 2.144 58.425 56.287 -0.010 0.000 0.958 23 K CB -0.488 32.006 32.500 -0.010 0.000 0.766 23 K HN -0.621 7.537 8.250 -0.018 0.081 0.474 24 K N -2.742 117.654 120.400 -0.006 0.000 2.486 24 K HA -0.150 4.168 4.320 -0.002 0.000 0.194 24 K C 0.053 176.651 176.600 -0.002 0.000 1.033 24 K CA 0.416 56.701 56.287 -0.003 0.000 1.004 24 K CB 0.044 32.543 32.500 -0.001 0.000 0.798 24 K HN -0.680 7.391 8.250 -0.008 0.175 0.495 25 V N 2.772 122.684 119.914 -0.004 0.000 2.555 25 V HA 0.125 4.244 4.120 -0.002 0.000 0.286 25 V C -1.647 174.445 176.094 -0.003 0.000 1.044 25 V CA -2.467 59.831 62.300 -0.003 0.000 1.026 25 V CB 0.042 31.863 31.823 -0.004 0.000 0.981 25 V HN -0.516 7.600 8.190 -0.005 0.071 0.480 26 P HA -0.058 4.361 4.420 -0.002 0.000 0.269 26 P C -0.190 177.109 177.300 -0.002 0.000 1.252 26 P CA 0.730 63.829 63.100 -0.002 0.000 0.780 26 P CB -0.533 31.167 31.700 -0.001 0.000 0.829 27 G N 2.385 111.183 108.800 -0.002 0.000 2.205 27 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.180 27 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.180 27 G C -1.415 173.483 174.900 -0.004 0.000 1.004 27 G CA -0.342 44.757 45.100 -0.003 0.000 0.670 27 G HN -0.152 8.137 8.290 -0.002 0.000 0.496 28 V N 1.295 121.207 119.914 -0.004 0.000 2.546 28 V HA -0.002 4.114 4.120 -0.006 0.000 0.284 28 V C -0.701 175.390 176.094 -0.005 0.000 1.050 28 V CA 0.755 63.052 62.300 -0.006 0.000 0.981 28 V CB 0.035 31.853 31.823 -0.007 0.000 0.990 28 V HN -0.409 7.779 8.190 -0.004 0.000 0.474 29 E N 5.185 125.382 120.200 -0.005 0.000 2.419 29 E HA 0.066 4.414 4.350 -0.004 0.000 0.197 29 E C -0.163 176.433 176.600 -0.006 0.000 0.920 29 E CA 0.630 57.027 56.400 -0.005 0.000 1.085 29 E CB 1.724 31.421 29.700 -0.004 0.000 1.084 29 E HN 0.417 8.773 8.360 -0.006 0.000 0.490 30 K N -3.337 117.059 120.400 -0.007 0.000 2.482 30 K HA 0.487 4.802 4.320 -0.008 0.000 0.257 30 K C -2.329 174.265 176.600 -0.010 0.000 0.969 30 K CA -1.512 54.770 56.287 -0.008 0.000 0.842 30 K CB 2.912 35.408 32.500 -0.007 0.000 1.359 30 K HN -0.404 7.842 8.250 -0.007 0.000 0.441 31 V N -2.607 117.300 119.914 -0.012 0.000 3.188 31 V HA 0.846 5.100 4.120 -0.014 -0.142 0.305 31 V C -1.733 174.351 176.094 -0.016 0.000 1.232 31 V CA -2.373 59.918 62.300 -0.015 0.000 1.043 31 V CB 4.133 35.945 31.823 -0.019 0.000 1.068 31 V HN 0.139 8.322 8.190 -0.011 0.000 0.439 32 E N 2.442 122.631 120.200 -0.018 0.000 2.343 32 E HA 0.349 4.688 4.350 -0.018 0.000 0.260 32 E C -2.215 174.371 176.600 -0.024 0.000 0.908 32 E CA -1.052 55.337 56.400 -0.018 0.000 0.814 32 E CB 2.528 32.219 29.700 -0.014 0.000 1.302 32 E HN 0.255 8.603 8.360 -0.020 0.000 0.408 33 V N 4.657 124.554 119.914 -0.029 0.000 2.384 33 V HA 0.523 4.800 4.120 -0.039 -0.181 0.287 33 V C -0.174 175.899 176.094 -0.035 0.000 1.020 33 V CA -1.303 60.973 62.300 -0.040 0.000 0.850 33 V CB 1.250 33.038 31.823 -0.057 0.000 0.987 33 V HN 0.165 8.338 8.190 -0.027 0.000 0.436 34 S N 6.121 121.802 115.700 -0.032 0.000 2.652 34 S HA 0.015 4.474 4.470 -0.019 0.000 0.267 34 S C -0.522 174.060 174.600 -0.029 0.000 1.201 34 S CA -0.547 57.638 58.200 -0.024 0.000 0.996 34 S CB 1.152 64.341 63.200 -0.018 0.000 1.054 34 S HN 0.037 8.327 8.310 -0.033 0.000 0.561 35 L N -0.691 120.521 121.223 -0.019 0.000 3.128 35 L HA 0.328 4.653 4.340 -0.024 0.000 0.277 35 L C -0.511 176.356 176.870 -0.005 0.000 1.171 35 L CA 0.829 55.661 54.840 -0.014 0.000 1.008 35 L CB 1.559 43.614 42.059 -0.006 0.000 1.442 35 L HN 0.124 8.346 8.230 -0.013 0.000 0.584 36 E N -2.741 117.456 120.200 -0.005 0.000 2.399 36 E HA 0.046 4.398 4.350 0.003 0.000 0.205 36 E C 1.301 177.900 176.600 -0.002 0.000 0.906 36 E CA 0.838 57.238 56.400 -0.000 0.000 0.998 36 E CB 0.469 30.169 29.700 0.001 0.000 1.002 36 E HN -0.523 7.833 8.360 -0.007 0.000 0.501 37 K N -0.616 119.780 120.400 -0.006 0.000 2.361 37 K HA 0.098 4.416 4.320 -0.003 0.000 0.196 37 K C 0.196 176.792 176.600 -0.007 0.000 1.039 37 K CA -0.089 56.194 56.287 -0.006 0.000 1.001 37 K CB 0.374 32.870 32.500 -0.008 0.000 0.795 37 K HN -0.664 7.581 8.250 -0.008 0.000 0.495 38 G N -0.679 108.115 108.800 -0.011 0.000 2.273 38 G HA2 -0.265 3.684 3.960 -0.019 0.000 0.280 38 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.280 38 G C -1.404 173.486 174.900 -0.017 0.000 1.047 38 G CA 0.182 45.275 45.100 -0.013 0.000 0.869 38 G HN 0.165 8.447 8.290 -0.013 0.000 0.502 39 E N -1.443 118.744 120.200 -0.021 0.000 2.277 39 E HA 0.838 5.383 4.350 -0.019 -0.206 0.266 39 E C -2.154 174.428 176.600 -0.030 0.000 0.901 39 E CA -1.701 54.686 56.400 -0.021 0.000 0.782 39 E CB 3.363 33.054 29.700 -0.015 0.000 1.228 39 E HN -0.355 7.985 8.360 -0.023 0.006 0.424 40 A N 2.777 125.579 122.820 -0.029 0.000 3.127 40 A HA 0.349 4.793 4.320 -0.036 -0.145 0.319 40 A C -1.328 176.242 177.584 -0.024 0.000 1.104 40 A CA -0.758 51.259 52.037 -0.033 0.000 0.802 40 A CB 1.207 20.180 19.000 -0.044 0.000 1.193 40 A HN 0.275 8.411 8.150 -0.023 0.000 0.479 41 L N 1.877 123.088 121.223 -0.020 0.000 2.461 41 L HA 0.229 4.737 4.340 -0.014 -0.176 0.272 41 L C -0.496 176.365 176.870 -0.015 0.000 1.197 41 L CA 0.376 55.207 54.840 -0.015 0.000 0.836 41 L CB 0.977 43.028 42.059 -0.013 0.000 1.105 41 L HN 0.047 8.264 8.230 -0.021 0.000 0.477 42 V N 1.048 120.954 119.914 -0.012 0.000 2.531 42 V HA 0.190 4.422 4.120 -0.013 -0.119 0.301 42 V C -1.041 175.048 176.094 -0.009 0.000 1.034 42 V CA -1.047 61.246 62.300 -0.011 0.000 0.865 42 V CB 2.418 34.234 31.823 -0.011 0.000 0.995 42 V HN 0.048 8.232 8.190 -0.011 0.000 0.424 43 E N 7.065 127.260 120.200 -0.008 0.000 2.340 43 E HA -0.017 4.329 4.350 -0.006 0.000 0.194 43 E C 0.545 177.142 176.600 -0.006 0.000 0.996 43 E CA 0.242 56.638 56.400 -0.007 0.000 0.869 43 E CB 0.866 30.563 29.700 -0.006 0.000 0.835 43 E HN 0.572 8.817 8.360 -0.009 0.110 0.493 44 G N -1.379 107.417 108.800 -0.006 0.000 2.683 44 G HA2 0.031 3.988 3.960 -0.004 0.000 0.260 44 G HA3 0.031 4.112 3.960 -0.005 -0.124 0.260 44 G C 0.330 175.228 174.900 -0.005 0.000 1.238 44 G CA -0.135 44.962 45.100 -0.005 0.000 0.934 44 G HN -0.853 7.432 8.290 -0.007 0.000 0.534 45 T N -3.564 110.988 114.554 -0.004 0.000 3.163 45 T HA -0.085 4.264 4.350 -0.003 0.000 0.252 45 T C 0.019 174.717 174.700 -0.003 0.000 1.056 45 T CA -1.070 61.028 62.100 -0.003 0.000 0.947 45 T CB -0.465 68.402 68.868 -0.003 0.000 1.016 45 T HN -0.371 7.867 8.240 -0.003 0.000 0.554 46 A N 1.772 124.590 122.820 -0.004 0.000 2.475 46 A HA -0.174 4.144 4.320 -0.003 0.000 0.239 46 A C -0.274 177.308 177.584 -0.003 0.000 1.087 46 A CA 0.635 52.670 52.037 -0.004 0.000 0.779 46 A CB 0.741 19.738 19.000 -0.004 0.000 1.036 46 A HN -0.782 7.278 8.150 -0.004 0.088 0.506 47 D N -0.248 120.151 120.400 -0.003 0.000 2.264 47 D HA 0.247 4.885 4.640 -0.002 0.000 0.249 47 D C -0.081 176.217 176.300 -0.003 0.000 1.070 47 D CA -1.569 52.430 54.000 -0.002 0.000 0.912 47 D CB 1.635 42.434 40.800 -0.001 0.000 1.193 47 D HN -0.006 8.362 8.370 -0.002 0.000 0.427 48 P HA -0.102 4.316 4.420 -0.004 0.000 0.219 48 P C 0.795 178.095 177.300 -0.001 0.000 1.150 48 P CA 2.089 65.188 63.100 -0.003 0.000 0.814 48 P CB 0.359 32.058 31.700 -0.002 0.000 0.787 49 K N -0.355 120.045 120.400 -0.000 0.000 2.026 49 K HA -0.262 4.059 4.320 0.002 0.000 0.208 49 K C 2.199 178.799 176.600 0.001 0.000 1.048 49 K CA 3.519 59.806 56.287 0.001 0.000 0.929 49 K CB -1.450 31.051 32.500 0.001 0.000 0.713 49 K HN 0.262 8.493 8.250 -0.001 0.018 0.439 50 A N -2.057 120.764 122.820 0.000 0.000 2.015 50 A HA -0.012 4.467 4.320 0.001 -0.158 0.219 50 A C 2.318 179.902 177.584 -0.001 0.000 1.163 50 A CA 2.498 54.535 52.037 0.000 0.000 0.646 50 A CB -0.752 18.247 19.000 -0.001 0.000 0.806 50 A HN -0.092 8.058 8.150 -0.000 0.000 0.448 51 L N -1.238 119.984 121.223 -0.003 0.000 2.007 51 L HA -0.352 3.984 4.340 -0.007 0.000 0.205 51 L C 2.266 179.133 176.870 -0.004 0.000 1.073 51 L CA 2.858 57.695 54.840 -0.005 0.000 0.744 51 L CB -0.013 42.041 42.059 -0.008 0.000 0.898 51 L HN -0.568 7.533 8.230 -0.002 0.128 0.435 52 V N -1.390 118.523 119.914 -0.002 0.000 2.380 52 V HA -0.600 3.520 4.120 -0.000 0.000 0.251 52 V C 1.344 177.443 176.094 0.008 0.000 1.063 52 V CA 3.914 66.216 62.300 0.002 0.000 1.055 52 V CB -0.041 31.784 31.823 0.004 0.000 0.657 52 V HN 0.038 8.227 8.190 -0.002 0.000 0.455 53 Q N -0.353 119.451 119.800 0.007 0.000 2.045 53 Q HA -0.446 3.901 4.340 0.012 0.000 0.206 53 Q C 1.870 177.878 176.000 0.013 0.000 0.991 53 Q CA 3.826 59.635 55.803 0.010 0.000 0.851 53 Q CB -0.301 28.441 28.738 0.007 0.000 0.911 53 Q HN -0.345 7.920 8.270 0.004 0.008 0.418 54 A N -3.525 119.299 122.820 0.008 0.000 2.024 54 A HA -0.227 4.099 4.320 0.010 0.000 0.220 54 A C 1.648 179.240 177.584 0.013 0.000 1.164 54 A CA 2.563 54.604 52.037 0.007 0.000 0.643 54 A CB -0.661 18.338 19.000 -0.002 0.000 0.806 54 A HN -0.380 7.772 8.150 0.004 0.000 0.451 55 V N -3.094 116.827 119.914 0.012 0.000 2.446 55 V HA -0.489 3.633 4.120 0.003 0.000 0.244 55 V C 1.612 177.755 176.094 0.083 0.000 1.039 55 V CA 3.325 65.638 62.300 0.021 0.000 1.045 55 V CB 0.109 31.928 31.823 -0.008 0.000 0.681 55 V HN -0.611 7.430 8.190 0.009 0.154 0.459 56 E N 0.260 120.497 120.200 0.061 0.000 2.153 56 E HA -0.204 4.433 4.350 0.084 -0.237 0.194 56 E C 3.364 179.999 176.600 0.058 0.000 0.988 56 E CA 2.694 59.132 56.400 0.063 0.000 0.811 56 E CB -0.578 29.143 29.700 0.036 0.000 0.746 56 E HN -0.075 8.308 8.360 0.038 0.000 0.466 57 E N -1.009 119.220 120.200 0.048 0.000 2.204 57 E HA -0.215 4.150 4.350 0.026 0.000 0.195 57 E C 1.558 178.190 176.600 0.054 0.000 0.990 57 E CA 2.387 58.810 56.400 0.038 0.000 0.821 57 E CB -0.362 29.355 29.700 0.027 0.000 0.750 57 E HN -0.177 8.194 8.360 0.041 0.014 0.477 58 E N -4.123 116.141 120.200 0.106 0.000 2.511 58 E HA 0.008 4.420 4.350 0.102 0.000 0.196 58 E C 0.446 177.128 176.600 0.138 0.000 1.066 58 E CA -0.648 55.854 56.400 0.169 0.000 0.871 58 E CB -0.087 29.762 29.700 0.248 0.000 0.863 58 E HN -0.620 7.654 8.360 0.114 0.154 0.520 59 G N -2.833 105.998 108.800 0.052 0.000 2.141 59 G HA2 -0.360 3.566 3.960 -0.057 0.000 0.242 59 G HA3 -0.360 3.490 3.960 -0.183 0.000 0.242 59 G C -0.349 174.435 174.900 -0.193 0.000 0.982 59 G CA 0.473 45.513 45.100 -0.100 0.000 0.662 59 G HN -0.199 7.937 8.290 0.076 0.199 0.527 60 Y N -1.095 119.192 120.300 -0.021 0.000 2.593 60 Y HA 0.083 4.623 4.550 -0.017 0.000 0.330 60 Y C -1.537 174.354 175.900 -0.014 0.000 1.223 60 Y CA -0.970 57.119 58.100 -0.019 0.000 1.350 60 Y CB 2.483 40.928 38.460 -0.024 0.000 1.499 60 Y HN -0.939 7.491 8.280 0.314 0.038 0.554 61 K N -0.171 120.331 120.400 0.171 0.000 2.292 61 K HA 0.402 4.937 4.320 0.068 -0.174 0.257 61 K C -2.231 174.411 176.600 0.071 0.000 0.940 61 K CA -1.347 54.992 56.287 0.086 0.000 0.811 61 K CB 2.777 35.310 32.500 0.055 0.000 1.120 61 K HN -0.167 8.213 8.250 0.216 0.000 0.428 62 A N 4.806 127.652 122.820 0.045 0.000 2.556 62 A HA 1.018 5.525 4.320 0.021 -0.174 0.294 62 A C -2.151 175.442 177.584 0.016 0.000 1.091 62 A CA -1.539 50.512 52.037 0.024 0.000 0.704 62 A CB 3.902 22.910 19.000 0.014 0.000 1.300 62 A HN 0.256 8.736 8.150 0.041 -0.306 0.406 63 E N 0.224 120.429 120.200 0.008 0.000 2.363 63 E HA 0.215 4.569 4.350 0.006 0.000 0.281 63 E C -2.259 174.342 176.600 0.002 0.000 0.953 63 E CA -1.118 55.286 56.400 0.006 0.000 0.778 63 E CB 3.431 33.135 29.700 0.007 0.000 1.220 63 E HN 0.584 8.947 8.360 0.005 0.000 0.431 64 V N 2.955 122.870 119.914 0.001 0.000 3.003 64 V HA -0.053 4.183 4.120 -0.003 -0.117 0.305 64 V C -0.765 175.328 176.094 -0.001 0.000 1.078 64 V CA 0.088 62.387 62.300 -0.001 0.000 1.083 64 V CB 0.843 32.665 31.823 -0.001 0.000 1.039 64 V HN 0.511 8.702 8.190 0.002 0.000 0.481 65 L N 4.954 126.176 121.223 -0.002 0.000 3.066 65 L HA 0.213 4.553 4.340 -0.001 0.000 0.265 65 L C -1.043 175.826 176.870 -0.002 0.000 1.232 65 L CA -0.864 53.975 54.840 -0.002 0.000 1.031 65 L CB 0.266 42.323 42.059 -0.002 0.000 1.379 65 L HN 0.367 8.596 8.230 -0.003 0.000 0.563 66 A N 0.000 122.819 122.820 -0.002 0.000 2.254 66 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 66 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 66 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 66 A HN 0.000 8.073 8.150 -0.001 0.077 0.486