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 1osl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RCAQQLAGKQ SL 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 5.393 125.802 120.400 0.016 0.000 2.615 2 K HA 0.456 4.792 4.320 0.027 0.000 0.249 2 K C -2.076 174.543 176.600 0.032 0.000 0.977 2 K CA -2.130 54.172 56.287 0.025 0.000 0.833 2 K CB 1.643 34.159 32.500 0.027 0.000 1.208 2 K HN 0.189 8.447 8.250 0.013 0.000 0.443 3 P HA 0.024 4.466 4.420 0.036 0.000 0.288 3 P C -0.702 176.644 177.300 0.076 0.000 1.291 3 P CA -0.865 62.265 63.100 0.050 0.000 0.766 3 P CB 0.604 32.335 31.700 0.053 0.000 1.242 4 V N -1.818 118.154 119.914 0.097 0.000 2.928 4 V HA -0.237 4.070 4.120 0.066 -0.147 0.307 4 V C 0.590 176.792 176.094 0.179 0.000 1.105 4 V CA 1.281 63.652 62.300 0.118 0.000 1.223 4 V CB -0.374 31.541 31.823 0.152 0.000 0.930 4 V HN 0.228 8.472 8.190 0.090 0.000 0.499 5 T N -0.116 114.509 114.554 0.118 0.000 2.930 5 T HA 0.354 4.845 4.350 0.235 0.000 0.290 5 T C 0.367 175.052 174.700 -0.026 0.000 1.052 5 T CA -2.153 60.039 62.100 0.153 0.000 1.017 5 T CB 3.382 72.389 68.868 0.233 0.000 1.137 5 T HN 0.276 8.838 8.240 0.069 -0.280 0.511 6 L N 1.525 122.738 121.223 -0.016 0.000 2.265 6 L HA -0.318 3.630 4.340 -0.653 0.000 0.215 6 L C 1.791 178.661 176.870 0.001 0.000 1.117 6 L CA 3.073 57.794 54.840 -0.198 0.000 0.782 6 L CB -0.137 41.868 42.059 -0.091 0.000 0.914 6 L HN 0.612 8.923 8.230 0.134 0.000 0.441 7 Y N -2.203 118.243 120.300 0.244 0.000 2.242 7 Y HA -0.468 4.314 4.550 0.388 0.000 0.291 7 Y C 2.153 178.093 175.900 0.066 0.000 1.137 7 Y CA 3.037 61.248 58.100 0.186 0.000 1.181 7 Y CB -0.951 37.514 38.460 0.008 0.000 0.989 7 Y HN 0.151 8.485 8.280 0.167 0.046 0.527 8 D N -0.168 120.324 120.400 0.152 0.000 2.097 8 D HA -0.252 4.445 4.640 0.096 0.000 0.197 8 D C 2.318 178.642 176.300 0.041 0.000 0.984 8 D CA 4.015 58.055 54.000 0.067 0.000 0.826 8 D CB -0.214 40.592 40.800 0.010 0.000 0.973 8 D HN -0.399 7.912 8.370 0.139 0.142 0.460 9 V N 0.291 120.161 119.914 -0.073 0.000 2.427 9 V HA -0.479 3.666 4.120 0.042 0.000 0.248 9 V C 1.635 177.745 176.094 0.026 0.000 1.051 9 V CA 3.920 66.183 62.300 -0.061 0.000 1.048 9 V CB -0.524 31.121 31.823 -0.296 0.000 0.666 9 V HN -0.630 7.459 8.190 -0.168 0.000 0.456 10 A N -0.293 122.533 122.820 0.010 0.000 1.883 10 A HA -0.379 3.938 4.320 -0.005 0.000 0.217 10 A C 1.871 179.505 177.584 0.084 0.000 1.186 10 A CA 3.613 55.676 52.037 0.044 0.000 0.624 10 A CB -0.949 18.116 19.000 0.109 0.000 0.822 10 A HN 0.030 8.093 8.150 -0.012 0.080 0.444 11 E N -0.768 119.506 120.200 0.124 0.000 2.028 11 E HA -0.297 4.109 4.350 0.093 0.000 0.191 11 E C 2.447 179.120 176.600 0.121 0.000 0.988 11 E CA 2.841 59.310 56.400 0.116 0.000 0.799 11 E CB -0.038 29.735 29.700 0.123 0.000 0.755 11 E HN -0.160 8.182 8.360 0.143 0.104 0.447 12 Y N -0.711 119.594 120.300 0.008 0.000 2.333 12 Y HA -0.305 4.248 4.550 0.005 0.000 0.290 12 Y C 0.819 176.717 175.900 -0.003 0.000 1.144 12 Y CA 2.572 60.672 58.100 0.001 0.000 1.228 12 Y CB 0.070 38.527 38.460 -0.005 0.000 0.985 12 Y HN -0.041 8.388 8.280 0.249 0.000 0.542 13 A N -5.213 117.606 122.820 -0.002 0.000 2.021 13 A HA -0.014 4.211 4.320 -0.158 0.000 0.216 13 A C -0.695 176.843 177.584 -0.077 0.000 1.163 13 A CA 0.487 52.479 52.037 -0.076 0.000 0.676 13 A CB 1.281 20.269 19.000 -0.019 0.000 0.818 13 A HN -0.179 7.793 8.150 0.083 0.228 0.453 14 G N -3.140 105.639 108.800 -0.034 0.000 2.203 14 G HA2 -0.304 3.715 3.960 -0.007 0.000 0.231 14 G HA3 -0.304 3.630 3.960 -0.044 0.000 0.231 14 G C -1.091 173.805 174.900 -0.006 0.000 1.058 14 G CA -0.018 45.068 45.100 -0.023 0.000 0.781 14 G HN -0.112 8.060 8.290 -0.000 0.118 0.496 15 V N -6.427 113.492 119.914 0.008 0.000 2.925 15 V HA 0.401 4.527 4.120 0.011 0.000 0.311 15 V C -1.719 174.397 176.094 0.037 0.000 1.104 15 V CA -2.908 59.399 62.300 0.011 0.000 0.954 15 V CB 3.310 35.128 31.823 -0.008 0.000 1.022 15 V HN -0.053 8.147 8.190 0.016 0.000 0.427 16 S N 2.260 117.988 115.700 0.047 0.000 2.566 16 S HA -0.133 4.411 4.470 0.122 0.000 0.280 16 S C 0.681 175.338 174.600 0.094 0.000 1.343 16 S CA 0.236 58.491 58.200 0.091 0.000 1.036 16 S CB 0.523 63.774 63.200 0.084 0.000 0.866 16 S HN 0.355 8.685 8.310 0.033 0.000 0.526 17 Y N 5.225 125.543 120.300 0.031 0.000 2.081 17 Y HA -0.432 4.068 4.550 -0.084 0.000 0.280 17 Y C 1.286 177.141 175.900 -0.075 0.000 1.163 17 Y CA 4.714 62.785 58.100 -0.049 0.000 1.135 17 Y CB 0.103 38.530 38.460 -0.056 0.000 0.970 17 Y HN 0.594 9.066 8.280 0.320 0.000 0.498 18 Q N -5.932 113.891 119.800 0.039 0.000 2.291 18 Q HA -0.265 3.982 4.340 -0.156 0.000 0.206 18 Q C 2.381 178.315 176.000 -0.110 0.000 0.976 18 Q CA 3.286 59.060 55.803 -0.048 0.000 0.875 18 Q CB -1.482 27.308 28.738 0.086 0.000 0.927 18 Q HN 0.574 8.990 8.270 0.243 0.000 0.450 19 T N 2.836 117.341 114.554 -0.082 0.000 2.668 19 T HA -0.321 4.004 4.350 -0.042 0.000 0.258 19 T C 1.500 176.132 174.700 -0.114 0.000 1.051 19 T CA 4.637 66.697 62.100 -0.067 0.000 1.155 19 T CB -0.303 68.546 68.868 -0.032 0.000 0.864 19 T HN -0.397 7.646 8.240 -0.045 0.169 0.413 20 V N 0.393 120.214 119.914 -0.156 0.000 2.626 20 V HA -0.386 3.669 4.120 -0.108 0.000 0.252 20 V C 1.178 177.133 176.094 -0.232 0.000 1.067 20 V CA 3.361 65.562 62.300 -0.166 0.000 1.081 20 V CB -0.317 31.414 31.823 -0.153 0.000 0.686 20 V HN -0.841 7.257 8.190 -0.152 0.000 0.468 21 S N 0.575 116.034 115.700 -0.401 0.000 2.370 21 S HA -0.361 3.873 4.470 -0.393 0.000 0.226 21 S C 1.553 176.028 174.600 -0.207 0.000 1.033 21 S CA 3.973 61.915 58.200 -0.430 0.000 1.011 21 S CB -0.026 62.738 63.200 -0.727 0.000 0.852 21 S HN 0.442 8.439 8.310 -0.490 0.018 0.457 22 R N 0.148 120.552 120.500 -0.160 0.000 2.148 22 R HA -0.164 4.129 4.340 -0.079 0.000 0.223 22 R C 1.909 178.164 176.300 -0.075 0.000 1.088 22 R CA 2.664 58.709 56.100 -0.091 0.000 0.985 22 R CB -0.528 29.735 30.300 -0.063 0.000 0.880 22 R HN -0.667 7.494 8.270 -0.182 0.000 0.451 23 V N 1.294 121.159 119.914 -0.081 0.000 2.270 23 V HA -0.387 3.766 4.120 -0.048 -0.062 0.245 23 V C 2.738 178.807 176.094 -0.042 0.000 1.043 23 V CA 4.017 66.283 62.300 -0.056 0.000 1.014 23 V CB -0.080 31.710 31.823 -0.054 0.000 0.645 23 V HN -0.564 7.398 8.190 -0.108 0.164 0.447 24 V N -0.818 119.070 119.914 -0.043 0.000 2.867 24 V HA -0.350 3.772 4.120 0.003 0.000 0.260 24 V C 0.793 176.875 176.094 -0.019 0.000 1.099 24 V CA 3.089 65.383 62.300 -0.010 0.000 1.122 24 V CB 0.034 31.873 31.823 0.028 0.000 0.708 24 V HN 0.332 8.481 8.190 -0.069 0.000 0.490 25 N N -2.784 115.895 118.700 -0.036 0.000 2.250 25 N HA 0.008 4.733 4.740 -0.025 0.000 0.190 25 N C -0.440 175.049 175.510 -0.036 0.000 1.116 25 N CA 1.142 54.172 53.050 -0.033 0.000 0.881 25 N CB 1.381 39.846 38.487 -0.036 0.000 1.006 25 N HN -0.372 7.798 8.380 -0.050 0.180 0.491 26 Q N -4.011 115.764 119.800 -0.043 0.000 1.907 26 Q HA -0.030 4.283 4.340 -0.044 0.000 0.149 26 Q C -0.835 175.131 176.000 -0.057 0.000 0.642 26 Q CA 0.531 56.304 55.803 -0.050 0.000 0.895 26 Q CB 0.535 29.237 28.738 -0.061 0.000 1.074 26 Q HN -0.412 7.710 8.270 -0.043 0.122 0.284 27 A N 2.623 125.407 122.820 -0.061 0.000 2.667 27 A HA -0.345 3.944 4.320 -0.051 0.000 0.298 27 A C -0.023 177.515 177.584 -0.077 0.000 1.483 27 A CA 0.654 52.658 52.037 -0.056 0.000 0.738 27 A CB -1.059 17.918 19.000 -0.039 0.000 1.067 27 A HN 0.253 8.289 8.150 -0.061 0.078 0.451 28 S N -1.184 114.432 115.700 -0.140 0.000 2.344 28 S HA -0.291 4.071 4.470 -0.181 0.000 0.217 28 S C 0.533 174.993 174.600 -0.233 0.000 1.033 28 S CA 1.835 59.882 58.200 -0.255 0.000 1.017 28 S CB 0.454 63.385 63.200 -0.449 0.000 0.941 28 S HN -0.017 8.211 8.310 -0.137 0.000 0.430 29 H N 2.775 121.839 119.070 -0.011 0.000 2.638 29 H HA 0.243 4.794 4.556 -0.008 0.000 0.242 29 H C -2.318 173.003 175.328 -0.012 0.000 1.610 29 H CA -1.532 54.511 56.048 -0.009 0.000 1.275 29 H CB -1.804 27.954 29.762 -0.008 0.000 1.583 29 H HN 0.025 8.186 8.280 -0.198 0.000 0.556 30 V N 1.227 121.186 119.914 0.075 0.000 2.925 30 V HA 0.267 4.412 4.120 0.042 0.000 0.311 30 V C -0.792 175.317 176.094 0.026 0.000 1.104 30 V CA -0.915 61.407 62.300 0.037 0.000 0.954 30 V CB 3.591 35.418 31.823 0.007 0.000 1.022 30 V HN -0.604 7.584 8.190 0.059 0.038 0.427 31 S N 6.946 122.656 115.700 0.017 0.000 2.641 31 S HA 0.105 4.584 4.470 0.015 0.000 0.261 31 S C 0.636 175.238 174.600 0.004 0.000 1.257 31 S CA -0.372 57.834 58.200 0.011 0.000 0.983 31 S CB 0.818 64.022 63.200 0.006 0.000 0.990 31 S HN 0.208 8.527 8.310 0.015 0.000 0.572 32 A N 2.414 125.235 122.820 0.002 0.000 1.826 32 A HA -0.220 4.099 4.320 -0.001 0.000 0.214 32 A C 1.549 179.130 177.584 -0.005 0.000 1.212 32 A CA 2.775 54.811 52.037 -0.001 0.000 0.605 32 A CB -0.834 18.165 19.000 -0.001 0.000 0.861 32 A HN 0.382 8.534 8.150 0.003 0.000 0.447 33 K N -2.966 117.430 120.400 -0.007 0.000 2.173 33 K HA -0.315 4.203 4.320 -0.012 -0.205 0.207 33 K C 1.959 178.550 176.600 -0.015 0.000 1.046 33 K CA 2.628 58.908 56.287 -0.012 0.000 0.929 33 K CB -1.217 31.274 32.500 -0.014 0.000 0.720 33 K HN 0.183 8.430 8.250 -0.006 0.000 0.453 34 T N 0.820 115.367 114.554 -0.012 0.000 2.708 34 T HA -0.312 4.027 4.350 -0.019 0.000 0.266 34 T C 1.933 176.624 174.700 -0.015 0.000 1.037 34 T CA 4.132 66.223 62.100 -0.015 0.000 1.146 34 T CB -0.882 67.980 68.868 -0.011 0.000 0.865 34 T HN 0.032 8.248 8.240 -0.009 0.020 0.435 35 R N 0.740 121.233 120.500 -0.011 0.000 2.115 35 R HA -0.285 4.048 4.340 -0.012 0.000 0.230 35 R C 2.406 178.703 176.300 -0.005 0.000 1.111 35 R CA 3.596 59.691 56.100 -0.009 0.000 0.976 35 R CB -0.345 29.951 30.300 -0.007 0.000 0.870 35 R HN -0.332 7.844 8.270 -0.009 0.088 0.445 36 E N -0.813 119.383 120.200 -0.007 0.000 2.077 36 E HA -0.345 4.006 4.350 0.001 0.000 0.193 36 E C 2.235 178.830 176.600 -0.008 0.000 0.989 36 E CA 3.167 59.564 56.400 -0.005 0.000 0.800 36 E CB -0.298 29.397 29.700 -0.009 0.000 0.746 36 E HN -0.250 7.991 8.360 -0.009 0.114 0.452 37 K N -1.434 118.954 120.400 -0.021 0.000 2.116 37 K HA -0.156 4.138 4.320 -0.043 0.000 0.203 37 K C 2.491 179.083 176.600 -0.015 0.000 1.052 37 K CA 3.173 59.438 56.287 -0.037 0.000 0.952 37 K CB -0.137 32.325 32.500 -0.062 0.000 0.729 37 K HN -0.121 8.032 8.250 -0.022 0.084 0.446 38 V N -1.167 118.742 119.914 -0.010 0.000 2.295 38 V HA -0.328 3.791 4.120 -0.002 0.000 0.246 38 V C 1.524 177.635 176.094 0.028 0.000 1.049 38 V CA 3.354 65.653 62.300 -0.002 0.000 1.024 38 V CB -0.537 31.272 31.823 -0.024 0.000 0.648 38 V HN 0.121 8.302 8.190 -0.015 0.000 0.447 39 E N 0.259 120.476 120.200 0.028 0.000 2.077 39 E HA -0.422 3.963 4.350 0.058 0.000 0.193 39 E C 2.125 178.765 176.600 0.067 0.000 0.989 39 E CA 3.182 59.610 56.400 0.046 0.000 0.800 39 E CB -0.188 29.530 29.700 0.030 0.000 0.746 39 E HN -0.167 8.200 8.360 0.013 0.000 0.452 40 A N -0.804 122.050 122.820 0.058 0.000 1.845 40 A HA -0.262 4.107 4.320 0.081 0.000 0.215 40 A C 1.903 179.593 177.584 0.178 0.000 1.195 40 A CA 3.030 55.118 52.037 0.085 0.000 0.616 40 A CB -0.895 18.128 19.000 0.038 0.000 0.832 40 A HN -0.015 7.975 8.150 0.034 0.180 0.443 41 A N -0.663 122.280 122.820 0.206 0.000 1.884 41 A HA -0.442 4.491 4.320 1.022 0.000 0.219 41 A C 1.935 179.660 177.584 0.234 0.000 1.197 41 A CA 3.350 55.664 52.037 0.461 0.000 0.637 41 A CB -0.454 18.749 19.000 0.339 0.000 0.827 41 A HN 0.499 8.588 8.150 0.103 0.123 0.450 42 M N -4.491 115.189 119.600 0.134 0.000 2.213 42 M HA -0.309 4.228 4.480 0.094 0.000 0.263 42 M C 1.465 177.860 176.300 0.157 0.000 1.062 42 M CA 3.031 58.419 55.300 0.148 0.000 1.105 42 M CB -0.119 32.629 32.600 0.246 0.000 1.385 42 M HN 0.086 8.445 8.290 0.115 0.000 0.417 43 A N 0.247 123.143 122.820 0.127 0.000 1.872 43 A HA -0.229 4.142 4.320 0.086 0.000 0.214 43 A C 2.150 179.780 177.584 0.077 0.000 1.187 43 A CA 2.317 54.410 52.037 0.094 0.000 0.614 43 A CB 0.216 19.265 19.000 0.081 0.000 0.826 43 A HN -0.260 7.825 8.150 0.133 0.145 0.442 44 E N -1.519 118.741 120.200 0.099 0.000 2.072 44 E HA -0.272 4.112 4.350 0.056 0.000 0.191 44 E C 2.065 178.627 176.600 -0.063 0.000 0.985 44 E CA 2.275 58.709 56.400 0.055 0.000 0.801 44 E CB 0.148 29.959 29.700 0.186 0.000 0.750 44 E HN 0.035 8.382 8.360 0.158 0.107 0.452 45 L N -4.405 116.743 121.223 -0.125 0.000 2.599 45 L HA 0.031 4.254 4.340 -0.195 0.000 0.230 45 L C 0.702 177.566 176.870 -0.010 0.000 1.141 45 L CA -0.185 54.566 54.840 -0.148 0.000 0.877 45 L CB -0.668 41.267 42.059 -0.206 0.000 1.009 45 L HN 0.028 8.209 8.230 -0.083 0.000 0.447 46 N N -1.474 117.248 118.700 0.037 0.000 1.904 46 N HA -0.474 4.374 4.740 0.051 -0.077 0.217 46 N C -0.372 175.220 175.510 0.137 0.000 1.020 46 N CA 2.095 55.182 53.050 0.061 0.000 3.606 46 N CB -0.849 37.656 38.487 0.029 0.000 0.733 46 N HN -0.736 7.447 8.380 0.032 0.217 0.351 47 Y N -0.493 119.795 120.300 -0.019 0.000 2.745 47 Y HA -0.297 4.250 4.550 -0.005 0.000 0.075 47 Y C -1.961 173.938 175.900 -0.002 0.000 1.883 47 Y CA 0.305 58.402 58.100 -0.006 0.000 1.216 47 Y CB -1.033 37.427 38.460 0.001 0.000 1.866 47 Y HN -0.067 8.182 8.280 0.154 0.123 0.294 48 I N 6.754 127.390 120.570 0.110 0.000 2.448 48 I HA 0.423 4.462 4.170 -0.218 0.000 0.281 48 I C -2.678 173.453 176.117 0.023 0.000 1.027 48 I CA -3.989 57.278 61.300 -0.055 0.000 1.111 48 I CB 3.083 41.072 38.000 -0.018 0.000 1.236 48 I HN -0.222 8.133 8.210 0.242 0.000 0.452 49 P HA -0.012 4.524 4.420 0.192 0.000 0.208 49 P C -0.490 176.839 177.300 0.047 0.000 1.200 49 P CA 1.098 64.234 63.100 0.061 0.000 0.924 49 P CB 0.701 32.398 31.700 -0.004 0.000 0.774 50 N N -7.486 111.218 118.700 0.007 0.000 2.758 50 N HA -0.380 4.505 4.740 -0.002 -0.146 0.248 50 N C -0.999 174.525 175.510 0.024 0.000 1.076 50 N CA 0.435 53.492 53.050 0.011 0.000 0.696 50 N CB -0.435 38.061 38.487 0.014 0.000 0.979 50 N HN 0.241 8.608 8.380 -0.022 0.000 0.550 51 R N -3.621 116.897 120.500 0.029 0.000 2.335 51 R HA -0.034 4.330 4.340 0.041 0.000 0.223 51 R C -0.135 176.180 176.300 0.024 0.000 0.940 51 R CA 0.426 56.548 56.100 0.036 0.000 1.086 51 R CB -0.625 29.706 30.300 0.051 0.000 1.073 51 R HN 0.009 8.293 8.270 0.023 0.000 0.504 52 C N -2.188 117.121 119.300 0.015 0.000 3.263 52 C HA 0.296 4.764 4.460 0.012 0.000 0.140 52 C C -1.413 173.582 174.990 0.008 0.000 2.476 52 C CA -0.688 58.336 59.018 0.010 0.000 1.038 52 C CB 1.261 29.003 27.740 0.004 0.000 1.641 52 C HN -0.142 7.994 8.230 0.012 0.101 0.640 53 A N -1.914 120.909 122.820 0.004 0.000 2.881 53 A HA 0.138 4.462 4.320 0.006 0.000 0.265 53 A C -1.636 175.949 177.584 0.001 0.000 1.297 53 A CA 0.368 52.408 52.037 0.004 0.000 0.989 53 A CB 0.176 19.178 19.000 0.004 0.000 1.421 53 A HN -0.275 7.876 8.150 0.002 0.000 0.688 54 Q N 0.891 120.691 119.800 0.000 0.000 2.530 54 Q HA 0.057 4.395 4.340 -0.003 0.000 0.198 54 Q C 1.129 177.129 176.000 -0.001 0.000 0.956 54 Q CA 1.266 57.067 55.803 -0.002 0.000 0.870 54 Q CB 1.220 29.954 28.738 -0.006 0.000 1.050 54 Q HN 0.496 8.913 8.270 0.002 -0.145 0.604 55 Q N -3.734 116.067 119.800 0.001 0.000 2.113 55 Q HA 0.204 4.545 4.340 0.001 0.000 0.225 55 Q C -0.020 175.982 176.000 0.005 0.000 0.786 55 Q CA -0.222 55.582 55.803 0.002 0.000 0.989 55 Q CB 2.122 30.860 28.738 0.001 0.000 1.174 55 Q HN -0.270 8.299 8.270 0.002 -0.298 0.470 56 L N 3.421 124.648 121.223 0.007 0.000 2.328 56 L HA 0.230 4.576 4.340 0.010 0.000 0.280 56 L C -1.677 175.199 176.870 0.009 0.000 1.111 56 L CA -0.847 53.999 54.840 0.010 0.000 0.909 56 L CB -0.664 41.404 42.059 0.015 0.000 1.277 56 L HN -0.553 7.864 8.230 0.007 -0.184 0.433 57 A N 7.099 129.924 122.820 0.007 0.000 1.865 57 A HA 0.025 4.349 4.320 0.006 0.000 0.216 57 A C 0.059 177.647 177.584 0.007 0.000 1.315 57 A CA 1.523 53.564 52.037 0.006 0.000 0.605 57 A CB 0.084 19.087 19.000 0.004 0.000 0.984 57 A HN -0.403 7.751 8.150 0.006 0.000 0.470 58 G N -2.612 106.192 108.800 0.006 0.000 2.334 58 G HA2 -0.147 3.816 3.960 0.005 0.000 0.261 58 G HA3 -0.147 3.816 3.960 0.004 0.000 0.261 58 G C -0.625 174.279 174.900 0.007 0.000 1.257 58 G CA 0.284 45.387 45.100 0.005 0.000 0.935 58 G HN 0.237 8.530 8.290 0.005 0.000 0.480 59 K N 2.629 123.033 120.400 0.007 0.000 2.642 59 K HA 0.144 4.470 4.320 0.010 0.000 0.214 59 K C -0.337 176.266 176.600 0.005 0.000 1.451 59 K CA -0.190 56.102 56.287 0.009 0.000 0.917 59 K CB 1.035 33.542 32.500 0.012 0.000 1.779 59 K HN 0.113 8.367 8.250 0.006 0.000 0.447 60 Q N -0.251 119.552 119.800 0.004 0.000 2.330 60 Q HA 0.156 4.496 4.340 0.000 0.000 0.269 60 Q C -1.010 174.991 176.000 0.001 0.000 1.022 60 Q CA -0.383 55.421 55.803 0.002 0.000 0.796 60 Q CB 0.799 29.538 28.738 0.002 0.000 1.271 60 Q HN -0.020 8.254 8.270 0.005 0.000 0.450 61 S N 5.675 121.375 115.700 -0.001 0.000 2.466 61 S HA 0.298 4.768 4.470 0.000 0.000 0.313 61 S C -0.406 174.193 174.600 -0.002 0.000 1.078 61 S CA 0.219 58.419 58.200 -0.001 0.000 1.115 61 S CB -0.174 63.025 63.200 -0.001 0.000 1.006 61 S HN 0.278 8.587 8.310 -0.002 0.000 0.487 62 L N 0.000 121.222 121.223 -0.001 0.000 0.000 62 L HA 0.000 4.339 4.340 -0.002 0.000 0.000 62 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 62 L CB 0.000 42.059 42.059 -0.001 0.000 0.000 62 L HN 0.000 8.230 8.230 -0.000 0.000 0.000