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 2bjc_3_A DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSVATV 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 1.526 121.923 120.400 -0.004 0.000 2.414 2 K HA 0.189 4.509 4.320 0.000 0.000 0.272 2 K C -1.840 174.766 176.600 0.009 0.000 0.993 2 K CA -0.738 55.549 56.287 0.000 0.000 0.964 2 K CB -0.473 32.024 32.500 -0.006 0.000 0.925 2 K HN -0.005 8.240 8.250 -0.008 0.000 0.487 3 P HA 0.036 4.464 4.420 0.013 0.000 0.289 3 P C -0.764 176.565 177.300 0.048 0.000 1.299 3 P CA -0.816 62.297 63.100 0.021 0.000 0.766 3 P CB 0.686 32.392 31.700 0.011 0.000 1.226 4 V N -3.349 116.601 119.914 0.059 0.000 2.843 4 V HA -0.068 4.224 4.120 0.086 -0.121 0.305 4 V C 0.830 177.059 176.094 0.225 0.000 1.065 4 V CA 0.683 63.051 62.300 0.114 0.000 1.116 4 V CB -0.360 31.535 31.823 0.119 0.000 0.968 4 V HN 0.345 8.556 8.190 0.036 0.000 0.487 5 T N -2.547 112.169 114.554 0.269 0.000 2.754 5 T HA 0.458 5.169 4.350 0.603 0.000 0.296 5 T C 0.630 175.398 174.700 0.114 0.000 1.205 5 T CA -0.778 61.542 62.100 0.367 0.000 1.009 5 T CB 3.226 72.274 68.868 0.301 0.000 1.368 5 T HN -0.376 8.143 8.240 0.178 -0.173 0.509 6 L N -1.924 119.305 121.223 0.010 0.000 2.201 6 L HA -0.054 3.849 4.340 -0.727 0.000 0.212 6 L C 1.512 178.262 176.870 -0.200 0.000 1.105 6 L CA 3.070 57.705 54.840 -0.342 0.000 0.775 6 L CB -0.923 40.966 42.059 -0.284 0.000 0.913 6 L HN 0.318 8.686 8.230 0.229 0.000 0.440 7 Y N -1.910 118.354 120.300 -0.061 0.000 2.181 7 Y HA -0.480 4.052 4.550 -0.030 0.000 0.288 7 Y C 2.189 178.073 175.900 -0.027 0.000 1.146 7 Y CA 4.055 62.137 58.100 -0.030 0.000 1.164 7 Y CB -0.727 37.732 38.460 -0.001 0.000 0.982 7 Y HN -0.129 8.277 8.280 0.264 0.031 0.515 8 D N -0.621 119.858 120.400 0.131 0.000 2.077 8 D HA -0.300 4.400 4.640 0.099 0.000 0.196 8 D C 2.200 178.510 176.300 0.017 0.000 0.986 8 D CA 4.036 58.076 54.000 0.066 0.000 0.829 8 D CB 0.141 40.960 40.800 0.032 0.000 0.983 8 D HN -0.448 7.908 8.370 0.152 0.105 0.453 9 V N -2.177 117.684 119.914 -0.089 0.000 2.626 9 V HA -0.192 3.896 4.120 -0.053 0.000 0.252 9 V C 1.332 177.414 176.094 -0.020 0.000 1.067 9 V CA 3.048 65.289 62.300 -0.098 0.000 1.081 9 V CB -0.939 30.738 31.823 -0.243 0.000 0.686 9 V HN -0.427 7.680 8.190 -0.138 0.000 0.468 10 A N 0.446 123.231 122.820 -0.059 0.000 1.929 10 A HA -0.264 4.024 4.320 -0.052 0.000 0.216 10 A C 2.015 179.613 177.584 0.025 0.000 1.176 10 A CA 3.172 55.182 52.037 -0.044 0.000 0.628 10 A CB -0.584 18.354 19.000 -0.104 0.000 0.816 10 A HN 0.257 8.140 8.150 -0.091 0.212 0.444 11 E N -0.707 119.535 120.200 0.070 0.000 2.072 11 E HA -0.255 4.134 4.350 0.065 0.000 0.190 11 E C 2.262 178.936 176.600 0.123 0.000 0.982 11 E CA 2.329 58.785 56.400 0.094 0.000 0.803 11 E CB -0.250 29.520 29.700 0.117 0.000 0.755 11 E HN -0.355 7.838 8.360 0.069 0.209 0.453 12 Y N 0.120 120.415 120.300 -0.009 0.000 2.089 12 Y HA -0.360 4.189 4.550 -0.002 0.000 0.282 12 Y C 1.477 177.368 175.900 -0.015 0.000 1.139 12 Y CA 2.971 61.066 58.100 -0.009 0.000 1.123 12 Y CB 0.048 38.501 38.460 -0.013 0.000 0.980 12 Y HN 0.040 8.369 8.280 0.262 0.109 0.493 13 A N -5.281 117.627 122.820 0.146 0.000 2.125 13 A HA -0.215 4.128 4.320 0.039 0.000 0.219 13 A C 0.380 177.967 177.584 0.005 0.000 1.156 13 A CA 1.264 53.332 52.037 0.052 0.000 0.671 13 A CB 0.571 19.595 19.000 0.040 0.000 0.794 13 A HN 0.078 8.232 8.150 0.205 0.118 0.459 14 G N -2.743 106.063 108.800 0.010 0.000 2.956 14 G HA2 -0.290 3.661 3.960 -0.014 0.000 0.210 14 G HA3 -0.290 3.735 3.960 -0.004 -0.068 0.210 14 G C 0.350 175.249 174.900 -0.001 0.000 1.316 14 G CA 0.185 45.282 45.100 -0.004 0.000 0.819 14 G HN -0.253 7.882 8.290 0.036 0.177 0.544 15 V N 0.395 120.305 119.914 -0.007 0.000 4.170 15 V HA -0.098 4.013 4.120 -0.014 0.000 0.295 15 V C -0.722 175.358 176.094 -0.024 0.000 1.025 15 V CA 0.338 62.627 62.300 -0.017 0.000 1.092 15 V CB -0.006 31.803 31.823 -0.024 0.000 1.173 15 V HN -0.600 7.524 8.190 -0.008 0.061 0.466 16 S N -2.496 113.178 115.700 -0.042 0.000 2.786 16 S HA 0.227 4.664 4.470 -0.055 0.000 0.307 16 S C 1.370 175.894 174.600 -0.125 0.000 1.121 16 S CA -0.954 57.206 58.200 -0.067 0.000 0.975 16 S CB 2.442 65.612 63.200 -0.051 0.000 1.220 16 S HN -0.389 7.897 8.310 -0.040 0.000 0.550 17 V N -5.335 114.457 119.914 -0.204 0.000 3.041 17 V HA 0.205 4.152 4.120 -0.289 0.000 0.260 17 V C 1.531 177.517 176.094 -0.179 0.000 1.105 17 V CA 1.619 63.745 62.300 -0.290 0.000 1.125 17 V CB -1.001 30.491 31.823 -0.552 0.000 0.730 17 V HN 0.385 8.458 8.190 -0.195 0.000 0.479 18 A N -0.260 122.489 122.820 -0.119 0.000 1.968 18 A HA -0.203 4.075 4.320 -0.071 0.000 0.217 18 A C 1.676 179.228 177.584 -0.053 0.000 1.169 18 A CA 3.400 55.394 52.037 -0.071 0.000 0.638 18 A CB -0.466 18.508 19.000 -0.043 0.000 0.812 18 A HN -0.308 7.725 8.150 -0.113 0.049 0.446 19 T N 1.357 115.877 114.554 -0.057 0.000 2.770 19 T HA -0.287 4.052 4.350 -0.019 0.000 0.263 19 T C 1.901 176.569 174.700 -0.052 0.000 1.039 19 T CA 3.869 65.945 62.100 -0.040 0.000 1.142 19 T CB -0.297 68.549 68.868 -0.037 0.000 0.868 19 T HN -0.675 7.413 8.240 -0.069 0.111 0.435 20 V N 2.984 122.844 119.914 -0.091 0.000 2.343 20 V HA -0.504 3.557 4.120 -0.098 0.000 0.247 20 V C 1.914 177.954 176.094 -0.090 0.000 1.051 20 V CA 4.671 66.899 62.300 -0.119 0.000 1.036 20 V CB -1.104 30.594 31.823 -0.208 0.000 0.654 20 V HN -0.391 7.735 8.190 -0.106 0.000 0.451 21 S N -1.352 114.299 115.700 -0.082 0.000 2.419 21 S HA -0.351 4.109 4.470 -0.017 0.000 0.233 21 S C 2.100 176.689 174.600 -0.018 0.000 1.016 21 S CA 3.910 62.087 58.200 -0.040 0.000 0.974 21 S CB -0.334 62.838 63.200 -0.046 0.000 0.786 21 S HN 0.107 8.248 8.310 -0.104 0.106 0.492 22 R N 0.736 121.225 120.500 -0.019 0.000 2.062 22 R HA -0.241 4.096 4.340 -0.005 0.000 0.231 22 R C 2.209 178.514 176.300 0.007 0.000 1.136 22 R CA 2.334 58.434 56.100 -0.001 0.000 0.948 22 R CB -0.627 29.684 30.300 0.017 0.000 0.845 22 R HN -0.801 7.328 8.270 -0.031 0.123 0.430 23 V N -0.336 119.579 119.914 0.002 0.000 2.343 23 V HA -0.247 3.963 4.120 0.017 -0.080 0.247 23 V C 2.603 178.713 176.094 0.027 0.000 1.051 23 V CA 3.956 66.262 62.300 0.011 0.000 1.036 23 V CB -0.680 31.142 31.823 -0.001 0.000 0.654 23 V HN -0.507 7.676 8.190 -0.012 0.000 0.451 24 V N -1.447 118.487 119.914 0.033 0.000 2.469 24 V HA -0.304 3.883 4.120 0.112 0.000 0.251 24 V C 0.686 176.811 176.094 0.052 0.000 1.064 24 V CA 3.322 65.669 62.300 0.079 0.000 1.066 24 V CB -0.741 31.151 31.823 0.115 0.000 0.667 24 V HN 0.648 8.727 8.190 0.008 0.116 0.461 25 N N -3.042 115.674 118.700 0.028 0.000 2.327 25 N HA 0.175 4.925 4.740 0.017 0.000 0.231 25 N C -1.166 174.351 175.510 0.012 0.000 1.130 25 N CA -0.138 52.920 53.050 0.014 0.000 0.845 25 N CB 0.431 38.917 38.487 -0.001 0.000 1.073 25 N HN -0.373 7.775 8.380 0.020 0.244 0.496 26 Q N -5.051 114.761 119.800 0.020 0.000 2.461 26 Q HA -0.420 3.975 4.340 0.023 -0.041 0.298 26 Q C -0.321 175.693 176.000 0.022 0.000 1.399 26 Q CA 0.542 56.357 55.803 0.020 0.000 0.778 26 Q CB -3.517 25.230 28.738 0.015 0.000 1.130 26 Q HN -0.031 8.056 8.270 0.027 0.200 0.407 27 A N 0.214 123.049 122.820 0.025 0.000 4.905 27 A HA -0.598 3.767 4.320 0.031 -0.026 0.366 27 A C 1.299 178.917 177.584 0.056 0.000 1.613 27 A CA 2.840 54.898 52.037 0.035 0.000 0.721 27 A CB -1.005 18.015 19.000 0.033 0.000 1.500 27 A HN -0.207 7.804 8.150 0.022 0.153 0.431 28 S N -2.930 112.812 115.700 0.070 0.000 1.906 28 S HA -0.284 4.244 4.470 0.096 0.000 0.229 28 S C 0.073 174.830 174.600 0.262 0.000 1.003 28 S CA 2.791 61.060 58.200 0.116 0.000 1.559 28 S CB -0.709 62.529 63.200 0.062 0.000 2.023 28 S HN 0.605 8.947 8.310 0.053 0.000 0.555 29 H N -0.710 118.357 119.070 -0.005 0.000 2.549 29 H HA 0.093 4.646 4.556 -0.006 0.000 0.253 29 H C -2.024 173.298 175.328 -0.009 0.000 1.170 29 H CA -0.467 55.576 56.048 -0.007 0.000 0.943 29 H CB 1.576 31.334 29.762 -0.008 0.000 1.849 29 H HN -0.101 8.138 8.280 0.178 0.148 0.603 30 V N 0.113 120.071 119.914 0.074 0.000 2.709 30 V HA 0.136 4.269 4.120 0.021 0.000 0.308 30 V C -0.686 175.414 176.094 0.010 0.000 1.062 30 V CA -1.673 60.645 62.300 0.030 0.000 0.901 30 V CB 2.511 34.350 31.823 0.027 0.000 1.003 30 V HN -0.431 7.740 8.190 0.079 0.067 0.425 31 S N 6.542 122.240 115.700 -0.003 0.000 2.568 31 S HA 0.023 4.486 4.470 -0.011 0.000 0.282 31 S C 1.137 175.737 174.600 -0.000 0.000 1.338 31 S CA -0.257 57.939 58.200 -0.007 0.000 1.045 31 S CB 1.080 64.273 63.200 -0.012 0.000 0.873 31 S HN 0.168 8.474 8.310 -0.006 0.000 0.516 32 A N 4.206 127.026 122.820 -0.000 0.000 1.917 32 A HA -0.310 4.014 4.320 0.007 0.000 0.219 32 A C 2.071 179.657 177.584 0.004 0.000 1.182 32 A CA 3.507 55.546 52.037 0.003 0.000 0.633 32 A CB -0.587 18.414 19.000 0.002 0.000 0.819 32 A HN 0.751 8.899 8.150 -0.003 0.000 0.448 33 K N -1.934 118.466 120.400 0.000 0.000 2.057 33 K HA -0.154 4.336 4.320 0.003 -0.168 0.207 33 K C 2.257 178.858 176.600 0.002 0.000 1.049 33 K CA 2.651 58.938 56.287 0.001 0.000 0.931 33 K CB -1.219 31.279 32.500 -0.003 0.000 0.714 33 K HN 0.197 8.445 8.250 -0.002 0.000 0.440 34 T N 2.430 116.983 114.554 -0.000 0.000 2.777 34 T HA -0.283 4.066 4.350 -0.001 0.000 0.266 34 T C 1.577 176.279 174.700 0.002 0.000 1.040 34 T CA 4.410 66.510 62.100 -0.001 0.000 1.141 34 T CB -0.748 68.118 68.868 -0.004 0.000 0.868 34 T HN -0.048 8.109 8.240 -0.002 0.082 0.444 35 R N 1.623 122.126 120.500 0.005 0.000 2.096 35 R HA -0.446 3.898 4.340 0.007 0.000 0.240 35 R C 1.848 178.155 176.300 0.012 0.000 1.139 35 R CA 3.684 59.789 56.100 0.009 0.000 0.952 35 R CB -0.509 29.798 30.300 0.013 0.000 0.854 35 R HN 0.474 8.747 8.270 0.005 0.000 0.436 36 E N -1.486 118.722 120.200 0.013 0.000 2.107 36 E HA -0.270 4.093 4.350 0.021 0.000 0.191 36 E C 2.167 178.780 176.600 0.023 0.000 0.982 36 E CA 2.791 59.201 56.400 0.018 0.000 0.809 36 E CB -0.332 29.377 29.700 0.015 0.000 0.756 36 E HN -0.468 7.810 8.360 0.010 0.088 0.459 37 K N 0.503 120.913 120.400 0.017 0.000 2.044 37 K HA -0.291 4.044 4.320 0.024 0.000 0.210 37 K C 2.611 179.232 176.600 0.035 0.000 1.049 37 K CA 3.424 59.724 56.287 0.021 0.000 0.927 37 K CB 0.207 32.712 32.500 0.008 0.000 0.713 37 K HN -0.066 7.998 8.250 0.011 0.192 0.443 38 V N -3.762 116.162 119.914 0.016 0.000 2.649 38 V HA -0.011 4.119 4.120 0.017 0.000 0.248 38 V C 1.856 177.953 176.094 0.004 0.000 1.054 38 V CA 2.537 64.837 62.300 0.000 0.000 1.073 38 V CB -0.517 31.282 31.823 -0.041 0.000 0.699 38 V HN 0.085 8.280 8.190 0.009 0.000 0.463 39 E N 1.771 121.982 120.200 0.019 0.000 2.110 39 E HA -0.346 4.026 4.350 0.036 0.000 0.193 39 E C 2.112 178.738 176.600 0.044 0.000 0.988 39 E CA 3.515 59.935 56.400 0.032 0.000 0.804 39 E CB -0.339 29.381 29.700 0.033 0.000 0.745 39 E HN -0.075 8.296 8.360 0.018 0.000 0.458 40 A N -1.316 121.537 122.820 0.054 0.000 1.902 40 A HA -0.234 4.124 4.320 0.064 0.000 0.217 40 A C 1.772 179.421 177.584 0.109 0.000 1.181 40 A CA 3.071 55.154 52.037 0.078 0.000 0.623 40 A CB -0.897 18.153 19.000 0.084 0.000 0.818 40 A HN 0.352 8.424 8.150 0.048 0.107 0.443 41 A N -1.303 121.596 122.820 0.132 0.000 1.877 41 A HA -0.382 4.114 4.320 0.294 0.000 0.216 41 A C 1.804 179.327 177.584 -0.102 0.000 1.186 41 A CA 2.822 54.932 52.037 0.122 0.000 0.620 41 A CB -0.632 18.482 19.000 0.190 0.000 0.822 41 A HN -0.696 7.441 8.150 0.113 0.081 0.443 42 M N -1.642 117.938 119.600 -0.034 0.000 2.108 42 M HA -0.539 3.951 4.480 0.017 0.000 0.261 42 M C 2.460 178.782 176.300 0.038 0.000 1.066 42 M CA 4.270 59.586 55.300 0.027 0.000 1.107 42 M CB -0.145 32.520 32.600 0.108 0.000 1.356 42 M HN 0.354 8.456 8.290 -0.007 0.183 0.406 43 A N -0.949 121.885 122.820 0.023 0.000 1.858 43 A HA -0.323 4.014 4.320 0.030 0.000 0.216 43 A C 1.936 179.514 177.584 -0.009 0.000 1.190 43 A CA 2.884 54.933 52.037 0.020 0.000 0.617 43 A CB -0.883 18.137 19.000 0.033 0.000 0.827 43 A HN -0.088 7.973 8.150 0.029 0.106 0.443 44 E N -1.835 118.341 120.200 -0.039 0.000 2.038 44 E HA -0.296 4.052 4.350 -0.004 0.000 0.195 44 E C 2.221 178.756 176.600 -0.109 0.000 1.000 44 E CA 2.275 58.639 56.400 -0.060 0.000 0.803 44 E CB 0.117 29.778 29.700 -0.065 0.000 0.750 44 E HN -0.637 7.704 8.360 -0.032 0.000 0.448 45 L N -4.768 116.336 121.223 -0.199 0.000 2.313 45 L HA -0.079 4.180 4.340 -0.136 0.000 0.214 45 L C 0.304 177.148 176.870 -0.044 0.000 1.119 45 L CA 0.992 55.743 54.840 -0.148 0.000 0.809 45 L CB 0.389 42.325 42.059 -0.205 0.000 0.933 45 L HN -0.723 7.340 8.230 -0.279 0.000 0.449 46 N N -2.425 116.267 118.700 -0.014 0.000 2.765 46 N HA -0.391 4.384 4.740 0.018 -0.024 0.254 46 N C -1.585 173.950 175.510 0.042 0.000 1.094 46 N CA 0.578 53.635 53.050 0.012 0.000 0.680 46 N CB -1.587 36.895 38.487 -0.007 0.000 0.902 46 N HN -0.363 7.858 8.380 -0.027 0.143 0.557 47 Y N 1.878 122.149 120.300 -0.049 0.000 2.442 47 Y HA -0.139 4.390 4.550 -0.034 0.000 0.330 47 Y C -1.688 174.199 175.900 -0.021 0.000 1.129 47 Y CA 1.317 59.396 58.100 -0.036 0.000 1.365 47 Y CB 0.551 38.989 38.460 -0.037 0.000 1.233 47 Y HN 0.340 8.595 8.280 0.166 0.125 0.529 48 I N 7.316 127.412 120.570 -0.790 0.000 2.534 48 I HA 0.341 4.112 4.170 -0.664 0.000 0.286 48 I C -2.104 173.541 176.117 -0.786 0.000 1.094 48 I CA -3.275 57.614 61.300 -0.686 0.000 1.055 48 I CB 2.595 40.423 38.000 -0.287 0.000 1.225 48 I HN -0.038 7.810 8.210 -0.604 0.000 0.435 49 P HA 0.131 4.405 4.420 -0.243 0.000 0.277 49 P C -1.820 175.393 177.300 -0.146 0.000 1.271 49 P CA -1.022 61.884 63.100 -0.324 0.000 0.795 49 P CB 0.728 32.349 31.700 -0.132 0.000 1.101 50 N N 0.615 119.286 118.700 -0.048 0.000 2.417 50 N HA 0.117 4.830 4.740 -0.046 0.000 0.274 50 N C 0.625 176.127 175.510 -0.013 0.000 0.987 50 N CA -0.960 52.074 53.050 -0.028 0.000 0.912 50 N CB 2.058 40.544 38.487 -0.001 0.000 1.177 50 N HN 0.249 8.627 8.380 -0.003 0.000 0.490 51 R N 5.322 125.810 120.500 -0.020 0.000 2.159 51 R HA -0.253 4.220 4.340 -0.011 -0.139 0.237 51 R C 1.713 178.012 176.300 -0.003 0.000 1.131 51 R CA 2.935 59.028 56.100 -0.012 0.000 0.982 51 R CB -0.510 29.780 30.300 -0.015 0.000 0.868 51 R HN 0.602 8.855 8.270 -0.028 0.000 0.453 52 C N -1.080 118.220 119.300 -0.000 0.000 2.500 52 C HA -0.083 4.378 4.460 0.003 0.000 0.279 52 C C 1.900 176.897 174.990 0.011 0.000 1.288 52 C CA 2.610 61.630 59.018 0.005 0.000 1.710 52 C CB -1.760 25.982 27.740 0.004 0.000 2.052 52 C HN 0.244 8.435 8.230 -0.002 0.038 0.488 53 A N -0.609 122.222 122.820 0.018 0.000 1.948 53 A HA -0.318 4.019 4.320 0.029 0.000 0.220 53 A C 2.376 179.975 177.584 0.026 0.000 1.177 53 A CA 3.155 55.209 52.037 0.029 0.000 0.636 53 A CB -0.756 18.271 19.000 0.045 0.000 0.815 53 A HN 0.311 8.471 8.150 0.016 0.000 0.449 54 Q N -2.564 117.248 119.800 0.021 0.000 2.079 54 Q HA -0.371 3.982 4.340 0.021 0.000 0.200 54 Q C 3.025 179.031 176.000 0.009 0.000 0.974 54 Q CA 2.958 58.771 55.803 0.017 0.000 0.840 54 Q CB -0.127 28.619 28.738 0.013 0.000 0.898 54 Q HN -0.234 8.036 8.270 0.018 0.011 0.430 55 Q N -0.429 119.375 119.800 0.007 0.000 2.050 55 Q HA -0.290 4.051 4.340 0.002 0.000 0.202 55 Q C 2.392 178.395 176.000 0.005 0.000 0.980 55 Q CA 2.318 58.123 55.803 0.004 0.000 0.840 55 Q CB -0.512 28.227 28.738 0.002 0.000 0.898 55 Q HN -0.274 7.813 8.270 0.007 0.188 0.424 56 L N -1.829 119.398 121.223 0.008 0.000 1.976 56 L HA -0.308 4.036 4.340 0.007 0.000 0.209 56 L C 2.270 179.145 176.870 0.008 0.000 1.071 56 L CA 2.623 57.468 54.840 0.009 0.000 0.746 56 L CB -0.335 41.732 42.059 0.013 0.000 0.890 56 L HN 0.396 8.517 8.230 0.009 0.114 0.432 57 A N -2.007 120.820 122.820 0.011 0.000 2.024 57 A HA -0.219 4.106 4.320 0.009 0.000 0.220 57 A C 1.966 179.552 177.584 0.002 0.000 1.164 57 A CA 2.694 54.737 52.037 0.009 0.000 0.643 57 A CB -0.653 18.355 19.000 0.013 0.000 0.806 57 A HN -0.146 8.013 8.150 0.015 0.000 0.451 58 G N -4.939 103.862 108.800 0.002 0.000 2.920 58 G HA2 -0.085 3.931 3.960 -0.003 0.000 0.208 58 G HA3 -0.085 3.870 3.960 -0.007 0.000 0.208 58 G C -0.061 174.837 174.900 -0.004 0.000 1.159 58 G CA -0.135 44.963 45.100 -0.003 0.000 0.784 58 G HN -0.413 7.671 8.290 0.004 0.209 0.535 59 K N 0.288 120.687 120.400 -0.001 0.000 3.129 59 K HA 0.313 4.631 4.320 -0.003 0.000 0.224 59 K C 0.616 177.216 176.600 -0.001 0.000 1.249 59 K CA -0.973 55.313 56.287 -0.001 0.000 1.177 59 K CB -0.508 31.992 32.500 0.000 0.000 1.393 59 K HN -0.392 7.646 8.250 0.001 0.213 0.459 60 Q N 0.057 119.856 119.800 -0.003 0.000 1.889 60 Q HA -0.249 4.091 4.340 -0.000 0.000 0.211 60 Q C 0.840 176.839 176.000 -0.002 0.000 0.988 60 Q CA 2.621 58.423 55.803 -0.002 0.000 0.861 60 Q CB -0.132 28.603 28.738 -0.005 0.000 0.922 60 Q HN -0.064 8.134 8.270 -0.005 0.069 0.425 61 S N -0.622 115.076 115.700 -0.004 0.000 2.685 61 S HA 0.062 4.531 4.470 -0.002 0.000 0.240 61 S C -0.730 173.869 174.600 -0.003 0.000 0.967 61 S CA 0.239 58.437 58.200 -0.003 0.000 1.009 61 S CB -0.608 62.589 63.200 -0.004 0.000 0.776 61 S HN 0.170 8.477 8.310 -0.006 0.000 0.467 62 L N 0.000 121.221 121.223 -0.003 0.000 0.000 62 L HA 0.000 4.338 4.340 -0.003 0.000 0.000 62 L CA 0.000 54.839 54.840 -0.002 0.000 0.000 62 L CB 0.000 42.057 42.059 -0.003 0.000 0.000 62 L HN 0.000 8.125 8.230 -0.002 0.104 0.000