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 2kjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGMKEFPcW LVEEFVVAEE cSPcSNFRAK TTPEcGPTGY VEKITcSSSK DATA SEQUENCE RNEFKScRSA LMEQR 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.706 117.408 115.700 0.005 0.000 2.368 2 S HA -0.053 4.421 4.470 0.005 0.000 0.225 2 S C 0.828 175.433 174.600 0.008 0.000 1.030 2 S CA 0.036 58.239 58.200 0.005 0.000 0.999 2 S CB 0.395 63.597 63.200 0.003 0.000 0.844 2 S HN 0.125 8.437 8.310 0.003 0.000 0.459 3 G N -0.173 108.633 108.800 0.009 0.000 2.618 3 G HA2 -0.227 3.742 3.960 0.015 0.000 0.180 3 G HA3 -0.227 3.743 3.960 0.016 0.000 0.180 3 G C -1.295 173.615 174.900 0.017 0.000 1.092 3 G CA -0.366 44.743 45.100 0.015 0.000 0.856 3 G HN -0.464 7.830 8.290 0.007 0.000 0.496 4 M N 0.394 119.999 119.600 0.009 0.000 2.248 4 M HA -0.095 4.384 4.480 -0.000 0.000 0.345 4 M C -0.313 175.993 176.300 0.010 0.000 1.243 4 M CA 0.328 55.628 55.300 0.000 0.000 1.090 4 M CB 0.791 33.382 32.600 -0.014 0.000 1.683 4 M HN -0.360 7.934 8.290 0.006 0.000 0.450 5 K N 2.283 122.689 120.400 0.011 0.000 2.316 5 K HA 0.187 4.563 4.320 0.093 0.000 0.267 5 K C -0.892 175.630 176.600 -0.130 0.000 1.025 5 K CA -0.515 55.807 56.287 0.059 0.000 0.896 5 K CB 0.504 33.125 32.500 0.202 0.000 1.124 5 K HN 0.091 8.339 8.250 -0.003 0.000 0.451 6 E N 4.265 124.392 120.200 -0.123 0.000 2.241 6 E HA 0.303 4.269 4.350 -0.640 0.000 0.263 6 E C -1.316 175.168 176.600 -0.193 0.000 0.882 6 E CA -0.097 56.107 56.400 -0.326 0.000 0.769 6 E CB 1.341 30.945 29.700 -0.161 0.000 1.185 6 E HN 0.341 8.712 8.360 0.018 0.000 0.415 7 F N 2.061 121.968 119.950 -0.072 0.000 2.640 7 F HA 0.526 4.974 4.527 -0.132 0.000 0.324 7 F C -1.926 173.774 175.800 -0.168 0.000 1.077 7 F CA -3.231 54.688 58.000 -0.136 0.000 0.965 7 F CB -0.112 38.790 39.000 -0.165 0.000 1.351 7 F HN -0.180 7.359 8.300 -1.267 0.000 0.487 8 P HA 0.263 4.639 4.420 -0.074 0.000 0.317 8 P C -1.112 176.065 177.300 -0.206 0.000 1.307 8 P CA -0.759 62.199 63.100 -0.237 0.000 0.749 8 P CB 2.005 33.298 31.700 -0.679 0.000 1.377 9 c N -6.787 111.714 118.600 -0.165 0.000 2.820 9 c HA 0.400 5.112 4.570 -0.006 -0.146 0.323 9 c C 1.621 175.722 174.090 0.020 0.000 1.279 9 c CA -0.939 55.378 56.329 -0.020 0.000 1.790 9 c CB -0.211 42.348 42.510 0.081 0.000 2.328 9 c HN 0.262 8.432 8.230 -0.101 0.000 0.579 10 W N -0.574 120.782 121.300 0.092 0.000 2.595 10 W HA -0.147 4.817 4.660 0.267 -0.143 0.257 10 W C -0.236 176.380 176.519 0.161 0.000 1.267 10 W CA 0.756 58.199 57.345 0.163 0.000 1.300 10 W CB -2.013 27.419 29.460 -0.047 0.000 1.120 10 W HN -0.210 7.887 8.180 -0.138 0.000 0.618 11 L N -1.928 119.024 121.223 -0.453 0.000 2.341 11 L HA -0.106 4.162 4.340 -0.119 0.000 0.214 11 L C 0.635 177.422 176.870 -0.138 0.000 1.115 11 L CA 1.300 55.917 54.840 -0.373 0.000 0.820 11 L CB 0.241 41.874 42.059 -0.711 0.000 0.944 11 L HN -0.456 7.206 8.230 -0.873 0.044 0.452 12 V N -8.722 111.134 119.914 -0.096 0.000 3.432 12 V HA 0.184 4.270 4.120 -0.057 0.000 0.298 12 V C -0.057 176.048 176.094 0.019 0.000 1.464 12 V CA -0.370 61.900 62.300 -0.050 0.000 1.046 12 V CB 1.448 33.225 31.823 -0.077 0.000 0.887 12 V HN -0.718 7.256 8.190 -0.111 0.149 0.441 13 E N -0.022 120.224 120.200 0.076 0.000 2.433 13 E HA 0.207 4.600 4.350 0.071 0.000 0.273 13 E C -1.854 174.849 176.600 0.172 0.000 0.950 13 E CA -2.070 54.393 56.400 0.104 0.000 0.796 13 E CB 3.846 33.607 29.700 0.101 0.000 1.330 13 E HN -0.037 8.271 8.360 0.093 0.108 0.455 14 E N 0.061 120.334 120.200 0.121 0.000 2.259 14 E HA 0.089 4.486 4.350 0.079 0.000 0.281 14 E C -0.981 175.709 176.600 0.149 0.000 1.037 14 E CA -0.481 55.969 56.400 0.085 0.000 0.854 14 E CB -0.267 29.437 29.700 0.006 0.000 1.051 14 E HN 0.325 8.736 8.360 0.086 0.000 0.409 15 F N 1.500 121.513 119.950 0.104 0.000 2.523 15 F HA 0.958 5.757 4.527 0.084 -0.222 0.329 15 F C -0.779 175.044 175.800 0.039 0.000 1.061 15 F CA -2.797 55.258 58.000 0.092 0.000 0.967 15 F CB 3.007 42.095 39.000 0.147 0.000 1.218 15 F HN -0.089 8.154 8.300 -0.094 0.000 0.480 16 V N -2.894 117.157 119.914 0.228 0.000 2.524 16 V HA 0.426 4.507 4.120 -0.065 0.000 0.297 16 V C -0.904 175.302 176.094 0.187 0.000 1.035 16 V CA -1.027 61.326 62.300 0.089 0.000 0.867 16 V CB 2.826 34.660 31.823 0.019 0.000 1.004 16 V HN 0.417 8.805 8.190 0.330 0.000 0.426 17 V N 7.380 127.412 119.914 0.196 0.000 2.459 17 V HA -0.277 3.920 4.120 0.128 0.000 0.255 17 V C -0.339 175.790 176.094 0.059 0.000 1.015 17 V CA 1.548 63.927 62.300 0.131 0.000 1.163 17 V CB -1.445 30.446 31.823 0.113 0.000 1.109 17 V HN 0.487 8.779 8.190 0.169 0.000 0.473 18 A N 7.973 130.817 122.820 0.040 0.000 2.030 18 A HA 0.038 4.370 4.320 0.019 0.000 0.215 18 A C -0.215 177.373 177.584 0.006 0.000 1.164 18 A CA 0.926 52.973 52.037 0.017 0.000 0.697 18 A CB 1.097 20.102 19.000 0.009 0.000 0.827 18 A HN -0.054 8.121 8.150 0.042 0.000 0.457 19 E N -1.352 118.847 120.200 -0.002 0.000 2.255 19 E HA 0.254 4.609 4.350 0.007 0.000 0.256 19 E C -1.200 175.405 176.600 0.008 0.000 0.887 19 E CA -1.549 54.850 56.400 -0.001 0.000 0.782 19 E CB 1.691 31.381 29.700 -0.017 0.000 1.214 19 E HN -0.600 7.756 8.360 -0.006 0.000 0.417 20 E N 2.990 123.204 120.200 0.023 0.000 2.485 20 E HA -0.241 4.128 4.350 0.030 0.000 0.266 20 E C 0.450 177.082 176.600 0.054 0.000 1.090 20 E CA 1.916 58.338 56.400 0.037 0.000 0.987 20 E CB 0.394 30.120 29.700 0.044 0.000 0.974 20 E HN 0.435 8.809 8.360 0.023 0.000 0.455 21 c N 0.252 118.898 118.600 0.076 0.000 2.601 21 c HA 0.198 5.016 4.570 0.089 -0.195 0.409 21 c C -0.168 174.045 174.090 0.205 0.000 1.293 21 c CA -1.745 54.656 56.329 0.120 0.000 2.101 21 c CB -0.100 42.484 42.510 0.124 0.000 2.639 21 c HN 0.111 8.379 8.230 0.063 0.000 0.592 22 S N 2.564 118.332 115.700 0.113 0.000 2.627 22 S HA 0.536 5.061 4.470 0.091 0.000 0.283 22 S C -2.381 171.976 174.600 -0.405 0.000 1.127 22 S CA -1.834 56.334 58.200 -0.055 0.000 0.863 22 S CB 2.370 65.548 63.200 -0.038 0.000 1.121 22 S HN -0.096 8.209 8.310 0.081 0.054 0.479 23 P HA -0.099 3.885 4.420 -1.000 -0.164 0.269 23 P C -1.032 176.086 177.300 -0.304 0.000 1.205 23 P CA 0.339 62.987 63.100 -0.754 0.000 0.780 23 P CB 0.423 31.784 31.700 -0.565 0.000 0.858 24 c N 2.140 120.618 118.600 -0.203 0.000 2.298 24 c HA 0.177 4.693 4.570 -0.089 0.000 0.323 24 c C 0.112 174.155 174.090 -0.077 0.000 1.284 24 c CA -1.013 55.254 56.329 -0.104 0.000 1.577 24 c CB -0.244 42.224 42.510 -0.069 0.000 2.249 24 c HN 0.055 8.154 8.230 -0.218 0.000 0.497 25 S N 4.579 120.250 115.700 -0.048 0.000 2.687 25 S HA -0.088 4.362 4.470 -0.034 0.000 0.248 25 S C 0.814 175.399 174.600 -0.025 0.000 1.390 25 S CA 0.718 58.905 58.200 -0.021 0.000 0.963 25 S CB 0.732 63.945 63.200 0.022 0.000 0.957 25 S HN 0.261 8.545 8.310 -0.044 0.000 0.584 26 N N 0.676 119.360 118.700 -0.025 0.000 2.149 26 N HA -0.267 4.397 4.740 -0.127 0.000 0.188 26 N C 2.196 177.579 175.510 -0.212 0.000 1.019 26 N CA 3.751 56.727 53.050 -0.123 0.000 0.857 26 N CB 0.076 38.474 38.487 -0.149 0.000 0.997 26 N HN 0.473 8.855 8.380 0.005 0.000 0.426 27 F N -1.219 118.702 119.950 -0.048 0.000 2.582 27 F HA 0.134 4.632 4.527 -0.048 0.000 0.290 27 F C 1.264 177.019 175.800 -0.074 0.000 1.115 27 F CA 2.004 59.972 58.000 -0.054 0.000 1.445 27 F CB 0.036 39.006 39.000 -0.051 0.000 1.126 27 F HN -0.382 8.012 8.300 0.186 0.017 0.574 28 R N 0.667 121.219 120.500 0.086 0.000 2.091 28 R HA -0.351 3.963 4.340 -0.043 0.000 0.238 28 R C 1.861 178.134 176.300 -0.046 0.000 1.136 28 R CA 2.753 58.843 56.100 -0.016 0.000 0.959 28 R CB -0.813 29.465 30.300 -0.036 0.000 0.856 28 R HN 0.101 8.346 8.270 0.096 0.082 0.437 29 A N -4.023 118.773 122.820 -0.040 0.000 1.911 29 A HA -0.003 4.293 4.320 -0.040 0.000 0.212 29 A C 0.205 177.763 177.584 -0.043 0.000 1.189 29 A CA 1.851 53.862 52.037 -0.043 0.000 0.639 29 A CB -0.224 18.749 19.000 -0.044 0.000 0.839 29 A HN -0.338 7.790 8.150 -0.038 0.000 0.449 30 K N -3.109 117.254 120.400 -0.063 0.000 2.281 30 K HA -0.240 4.037 4.320 -0.071 0.000 0.203 30 K C 1.589 178.175 176.600 -0.024 0.000 1.046 30 K CA 2.274 58.517 56.287 -0.074 0.000 0.938 30 K CB 0.045 32.441 32.500 -0.174 0.000 0.737 30 K HN -0.405 7.799 8.250 -0.077 0.000 0.458 31 T N -3.098 111.455 114.554 -0.002 0.000 3.042 31 T HA 0.017 4.374 4.350 0.012 0.000 0.245 31 T C 0.009 174.691 174.700 -0.031 0.000 1.029 31 T CA 1.143 63.243 62.100 -0.000 0.000 1.120 31 T CB 1.206 70.081 68.868 0.012 0.000 0.917 31 T HN -0.535 7.656 8.240 -0.005 0.046 0.467 32 T N 4.747 119.269 114.554 -0.052 0.000 2.771 32 T HA 0.407 4.732 4.350 -0.041 0.000 0.291 32 T C -0.973 173.721 174.700 -0.011 0.000 0.954 32 T CA -1.311 60.759 62.100 -0.049 0.000 1.045 32 T CB 1.041 69.851 68.868 -0.097 0.000 0.917 32 T HN -0.562 7.645 8.240 -0.055 0.000 0.484 33 P HA 0.076 4.504 4.420 0.015 0.000 0.231 33 P C 1.032 178.352 177.300 0.033 0.000 1.168 33 P CA 1.431 64.545 63.100 0.024 0.000 0.779 33 P CB 0.671 32.394 31.700 0.038 0.000 0.844 34 E N -1.936 118.289 120.200 0.042 0.000 2.333 34 E HA -0.200 4.175 4.350 0.042 0.000 0.198 34 E C 0.118 176.742 176.600 0.040 0.000 1.007 34 E CA 2.588 59.014 56.400 0.043 0.000 0.845 34 E CB -0.824 28.907 29.700 0.052 0.000 0.766 34 E HN 0.439 8.787 8.360 0.044 0.038 0.507 35 c N -2.163 116.455 118.600 0.031 0.000 2.396 35 c HA 0.157 4.824 4.570 0.060 -0.061 0.334 35 c C 1.222 175.331 174.090 0.032 0.000 1.313 35 c CA -0.898 55.451 56.329 0.034 0.000 1.719 35 c CB -2.762 39.751 42.510 0.005 0.000 1.893 35 c HN -0.695 7.486 8.230 0.020 0.061 0.589 36 G N 2.110 110.928 108.800 0.031 0.000 2.486 36 G HA2 0.128 4.099 3.960 0.019 0.000 0.210 36 G HA3 0.128 4.101 3.960 0.021 0.000 0.210 36 G C -1.394 173.524 174.900 0.029 0.000 1.168 36 G CA 1.517 46.632 45.100 0.025 0.000 0.820 36 G HN -0.030 8.172 8.290 0.033 0.107 0.544 37 P HA 0.058 4.489 4.420 0.019 0.000 0.216 37 P C 0.595 177.912 177.300 0.028 0.000 1.154 37 P CA 0.843 63.957 63.100 0.023 0.000 0.857 37 P CB 0.725 32.435 31.700 0.016 0.000 0.787 38 T N -2.640 111.941 114.554 0.045 0.000 3.042 38 T HA 0.048 4.404 4.350 0.011 0.000 0.245 38 T C 1.236 176.056 174.700 0.200 0.000 1.029 38 T CA -0.513 61.621 62.100 0.058 0.000 1.120 38 T CB 1.106 69.990 68.868 0.026 0.000 0.917 38 T HN -0.246 8.022 8.240 0.046 0.000 0.467 39 G N 0.721 109.632 108.800 0.186 0.000 2.179 39 G HA2 -0.315 3.781 3.960 0.092 0.000 0.260 39 G HA3 -0.315 3.771 3.960 0.211 0.000 0.260 39 G C -1.279 173.748 174.900 0.212 0.000 0.977 39 G CA 0.675 45.889 45.100 0.190 0.000 0.641 39 G HN -0.419 7.942 8.290 0.118 0.000 0.533 40 Y N -0.398 119.902 120.300 -0.001 0.000 2.335 40 Y HA 0.457 5.157 4.550 0.012 -0.142 0.338 40 Y C -1.107 174.798 175.900 0.008 0.000 0.977 40 Y CA -2.202 55.901 58.100 0.005 0.000 1.114 40 Y CB 1.376 39.836 38.460 0.000 0.000 1.182 40 Y HN -0.652 7.776 8.280 0.398 0.091 0.463 41 V N -0.815 119.173 119.914 0.123 0.000 2.448 41 V HA 0.823 5.151 4.120 0.089 -0.154 0.295 41 V C -0.618 175.544 176.094 0.113 0.000 1.025 41 V CA -2.912 59.458 62.300 0.117 0.000 0.859 41 V CB 2.121 34.035 31.823 0.153 0.000 0.988 41 V HN 0.691 8.833 8.190 0.063 0.086 0.431 42 E N 6.257 126.487 120.200 0.050 0.000 2.302 42 E HA 0.371 4.913 4.350 0.030 -0.173 0.255 42 E C -0.655 175.901 176.600 -0.072 0.000 1.099 42 E CA -2.281 54.119 56.400 0.001 0.000 0.929 42 E CB 2.310 31.991 29.700 -0.032 0.000 1.203 42 E HN 0.758 9.015 8.360 0.013 0.112 0.459 43 K N 0.897 121.231 120.400 -0.111 0.000 2.527 43 K HA 0.619 4.909 4.320 -0.344 -0.177 0.240 43 K C -1.100 175.422 176.600 -0.130 0.000 0.989 43 K CA -1.273 54.886 56.287 -0.213 0.000 0.985 43 K CB 1.873 34.242 32.500 -0.217 0.000 1.221 43 K HN 0.452 8.553 8.250 -0.062 0.112 0.458 44 I N 3.065 123.551 120.570 -0.140 0.000 2.331 44 I HA 0.547 4.924 4.170 0.063 -0.169 0.292 44 I C -1.053 175.090 176.117 0.044 0.000 0.998 44 I CA -1.863 59.431 61.300 -0.010 0.000 1.267 44 I CB 1.162 39.100 38.000 -0.103 0.000 1.386 44 I HN -0.065 8.017 8.210 -0.215 0.000 0.476 45 T N 8.461 123.074 114.554 0.099 0.000 2.867 45 T HA 0.433 4.930 4.350 0.066 -0.107 0.282 45 T C -0.584 174.209 174.700 0.156 0.000 1.000 45 T CA -0.506 61.648 62.100 0.091 0.000 1.042 45 T CB 1.249 70.146 68.868 0.048 0.000 0.973 45 T HN -0.123 8.184 8.240 0.113 0.000 0.465 46 c N 6.757 125.443 118.600 0.143 0.000 2.265 46 c HA 0.592 5.522 4.570 0.199 -0.241 0.332 46 c C 1.393 175.538 174.090 0.093 0.000 1.248 46 c CA -0.206 56.216 56.329 0.155 0.000 1.727 46 c CB -0.519 42.088 42.510 0.162 0.000 2.348 46 c HN 0.773 9.005 8.230 0.111 0.065 0.519 47 S N 4.824 120.570 115.700 0.077 0.000 2.420 47 S HA -0.366 4.128 4.470 0.040 0.000 0.237 47 S C 0.115 174.741 174.600 0.043 0.000 1.023 47 S CA 2.956 61.184 58.200 0.046 0.000 0.991 47 S CB 0.255 63.474 63.200 0.031 0.000 0.792 47 S HN 0.263 8.625 8.310 0.087 0.000 0.488 48 S N 1.470 117.202 115.700 0.053 0.000 2.411 48 S HA -0.010 4.480 4.470 0.034 0.000 0.304 48 S C -0.688 173.939 174.600 0.045 0.000 1.098 48 S CA 0.820 59.047 58.200 0.044 0.000 1.068 48 S CB -0.547 62.681 63.200 0.047 0.000 1.032 48 S HN -0.183 8.131 8.310 0.069 0.037 0.511 49 S N 3.318 119.039 115.700 0.035 0.000 3.018 49 S HA -0.248 4.237 4.470 0.025 0.000 0.274 49 S C -0.469 174.151 174.600 0.032 0.000 1.300 49 S CA 1.303 59.522 58.200 0.031 0.000 1.179 49 S CB -0.295 62.924 63.200 0.032 0.000 1.427 49 S HN 0.489 8.817 8.310 0.030 0.000 0.668 50 K N -2.046 118.376 120.400 0.037 0.000 4.418 50 K HA -0.422 4.069 4.320 0.042 -0.145 0.285 50 K C -1.191 175.431 176.600 0.036 0.000 0.874 50 K CA 1.367 57.676 56.287 0.035 0.000 0.844 50 K CB -2.007 30.508 32.500 0.024 0.000 1.691 50 K HN -0.312 7.901 8.250 0.039 0.061 0.433 51 R N 0.616 121.146 120.500 0.051 0.000 2.393 51 R HA 0.158 4.517 4.340 0.032 0.000 0.315 51 R C -1.460 174.870 176.300 0.050 0.000 0.952 51 R CA -1.220 54.909 56.100 0.048 0.000 0.842 51 R CB 2.915 33.250 30.300 0.058 0.000 1.163 51 R HN -0.560 7.803 8.270 0.066 -0.054 0.450 52 N N 4.275 122.980 118.700 0.007 0.000 2.414 52 N HA 0.301 5.251 4.740 -0.021 -0.222 0.256 52 N C -0.496 174.963 175.510 -0.085 0.000 1.029 52 N CA -0.680 52.338 53.050 -0.052 0.000 0.948 52 N CB 1.270 39.687 38.487 -0.117 0.000 1.102 52 N HN 0.448 8.828 8.380 0.001 0.000 0.496 53 E N 2.373 122.544 120.200 -0.048 0.000 2.232 53 E HA 0.296 4.681 4.350 0.059 0.000 0.264 53 E C -1.546 174.958 176.600 -0.160 0.000 0.973 53 E CA -2.102 54.315 56.400 0.028 0.000 0.849 53 E CB 3.017 32.919 29.700 0.337 0.000 1.198 53 E HN 0.690 8.939 8.360 -0.016 0.101 0.407 54 F N 0.385 120.374 119.950 0.065 0.000 2.334 54 F HA 0.346 5.027 4.527 -0.021 -0.167 0.365 54 F C 0.547 176.319 175.800 -0.046 0.000 1.124 54 F CA -0.577 57.426 58.000 0.006 0.000 1.166 54 F CB 0.223 39.238 39.000 0.025 0.000 1.355 54 F HN 0.396 8.905 8.300 0.348 0.000 0.532 55 K N 4.330 124.689 120.400 -0.069 0.000 2.267 55 K HA 0.320 4.513 4.320 -0.212 0.000 0.236 55 K C -1.215 175.312 176.600 -0.120 0.000 1.030 55 K CA -1.670 54.465 56.287 -0.253 0.000 0.930 55 K CB 3.932 36.032 32.500 -0.666 0.000 1.182 55 K HN -0.169 8.002 8.250 -0.131 0.000 0.474 56 S N -1.860 113.746 115.700 -0.156 0.000 2.500 56 S HA 0.792 5.433 4.470 0.003 -0.169 0.301 56 S C -0.994 173.559 174.600 -0.078 0.000 1.092 56 S CA -1.475 56.691 58.200 -0.056 0.000 1.030 56 S CB 1.842 65.032 63.200 -0.018 0.000 1.031 56 S HN 0.104 8.258 8.310 -0.261 0.000 0.483 57 c N 0.206 118.795 118.600 -0.020 0.000 3.108 57 c HA 0.492 5.029 4.570 -0.055 0.000 0.321 57 c C -1.963 172.103 174.090 -0.040 0.000 1.357 57 c CA -2.300 54.009 56.329 -0.033 0.000 1.562 57 c CB 3.744 46.240 42.510 -0.023 0.000 2.003 57 c HN 0.324 8.576 8.230 0.037 0.000 0.460 58 R N -0.964 119.497 120.500 -0.066 0.000 2.221 58 R HA 0.152 4.395 4.340 -0.161 0.000 0.327 58 R C 0.463 176.668 176.300 -0.158 0.000 1.033 58 R CA -0.437 55.590 56.100 -0.121 0.000 0.887 58 R CB 0.502 30.749 30.300 -0.089 0.000 1.057 58 R HN 0.248 8.488 8.270 -0.050 0.000 0.455 59 S N 4.486 119.990 115.700 -0.326 0.000 2.446 59 S HA -0.166 4.214 4.470 -0.150 0.000 0.225 59 S C 1.060 175.536 174.600 -0.207 0.000 1.016 59 S CA 2.514 60.524 58.200 -0.317 0.000 0.943 59 S CB -0.150 62.593 63.200 -0.761 0.000 0.786 59 S HN 0.622 8.649 8.310 -0.472 0.000 0.508 60 A N -0.487 122.204 122.820 -0.214 0.000 2.125 60 A HA -0.189 4.063 4.320 -0.112 0.000 0.219 60 A C 0.567 178.103 177.584 -0.079 0.000 1.156 60 A CA 2.415 54.376 52.037 -0.127 0.000 0.671 60 A CB -0.733 18.198 19.000 -0.115 0.000 0.794 60 A HN 0.358 8.345 8.150 -0.271 0.000 0.459 61 L N -5.898 115.280 121.223 -0.076 0.000 2.577 61 L HA 0.040 4.356 4.340 -0.039 0.000 0.225 61 L C 1.323 178.172 176.870 -0.035 0.000 1.053 61 L CA 1.042 55.854 54.840 -0.047 0.000 0.866 61 L CB 0.692 42.726 42.059 -0.041 0.000 1.132 61 L HN -0.739 7.377 8.230 -0.099 0.054 0.486 62 M N -1.666 117.910 119.600 -0.040 0.000 2.067 62 M HA -0.227 4.246 4.480 -0.011 0.000 0.260 62 M C 1.049 177.344 176.300 -0.008 0.000 1.069 62 M CA 2.268 57.557 55.300 -0.018 0.000 1.117 62 M CB 0.330 32.924 32.600 -0.010 0.000 1.334 62 M HN -0.707 7.468 8.290 -0.061 0.078 0.407 63 E N -2.930 117.263 120.200 -0.012 0.000 2.759 63 E HA 0.169 4.519 4.350 -0.001 0.000 0.318 63 E C -1.732 174.865 176.600 -0.006 0.000 1.093 63 E CA 0.115 56.515 56.400 -0.000 0.000 0.762 63 E CB 0.862 30.572 29.700 0.017 0.000 1.543 63 E HN -0.546 7.798 8.360 -0.027 0.000 0.381 64 Q N 4.059 123.852 119.800 -0.012 0.000 2.589 64 Q HA 0.184 4.520 4.340 -0.007 0.000 0.245 64 Q C -0.173 175.822 176.000 -0.009 0.000 0.931 64 Q CA -0.104 55.691 55.803 -0.013 0.000 0.730 64 Q CB 1.438 30.160 28.738 -0.028 0.000 1.315 64 Q HN 0.135 8.398 8.270 -0.012 0.000 0.469 65 R N 0.000 120.498 120.500 -0.003 0.000 0.000 65 R HA 0.000 4.339 4.340 -0.002 0.000 0.000 65 R CA 0.000 56.099 56.100 -0.002 0.000 0.000 65 R CB 0.000 30.301 30.300 0.001 0.000 0.000 65 R HN 0.000 8.270 8.270 0.000 0.000 0.000