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 1cjg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKPVTLYDVA EYAGVSYQTV SRVVNQASHV SAKTREKVEA AMAELNYIPN DATA SEQUENCE RVAQQLAGKQ 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 3.975 124.380 120.400 0.009 0.000 2.389 2 K HA 0.362 4.691 4.320 0.015 0.000 0.261 2 K C -2.417 174.197 176.600 0.024 0.000 1.014 2 K CA -2.228 54.069 56.287 0.016 0.000 0.920 2 K CB 0.392 32.901 32.500 0.015 0.000 1.149 2 K HN -0.109 8.146 8.250 0.007 0.000 0.444 3 P HA -0.108 4.343 4.420 0.051 0.000 0.268 3 P C -1.500 175.846 177.300 0.076 0.000 1.208 3 P CA -0.267 62.864 63.100 0.051 0.000 0.777 3 P CB 0.673 32.400 31.700 0.045 0.000 0.875 4 V N 1.057 121.052 119.914 0.135 0.000 3.126 4 V HA 0.291 4.470 4.120 0.099 0.000 0.314 4 V C -1.044 175.188 176.094 0.230 0.000 1.138 4 V CA -2.111 60.286 62.300 0.162 0.000 1.034 4 V CB 4.518 36.461 31.823 0.200 0.000 1.075 4 V HN -0.201 8.086 8.190 0.161 0.000 0.442 5 T N -1.392 113.228 114.554 0.109 0.000 2.916 5 T HA 0.377 4.883 4.350 0.261 0.000 0.292 5 T C 1.071 175.603 174.700 -0.279 0.000 1.064 5 T CA -2.321 59.826 62.100 0.078 0.000 1.011 5 T CB 3.117 72.054 68.868 0.115 0.000 1.152 5 T HN -0.267 7.995 8.240 0.037 0.000 0.510 6 L N -2.090 118.937 121.223 -0.327 0.000 2.137 6 L HA -0.293 3.577 4.340 -0.783 0.000 0.213 6 L C 1.099 177.785 176.870 -0.307 0.000 1.085 6 L CA 3.152 57.719 54.840 -0.454 0.000 0.760 6 L CB -0.768 41.127 42.059 -0.272 0.000 0.893 6 L HN 0.555 8.746 8.230 -0.065 0.000 0.434 7 Y N -3.367 116.872 120.300 -0.102 0.000 2.337 7 Y HA -0.269 4.290 4.550 0.015 0.000 0.293 7 Y C 2.116 177.987 175.900 -0.048 0.000 1.123 7 Y CA 2.896 60.965 58.100 -0.051 0.000 1.201 7 Y CB -0.640 37.774 38.460 -0.075 0.000 1.011 7 Y HN -0.767 7.384 8.280 -0.164 0.031 0.545 8 D N 0.043 120.485 120.400 0.069 0.000 2.123 8 D HA -0.150 4.535 4.640 0.075 0.000 0.200 8 D C 2.319 178.622 176.300 0.004 0.000 0.976 8 D CA 3.017 57.036 54.000 0.032 0.000 0.831 8 D CB -0.228 40.578 40.800 0.011 0.000 0.974 8 D HN -0.398 7.874 8.370 0.022 0.111 0.469 9 V N -0.549 119.285 119.914 -0.133 0.000 2.307 9 V HA -0.406 3.690 4.120 -0.041 0.000 0.245 9 V C 1.760 177.863 176.094 0.014 0.000 1.045 9 V CA 3.668 65.899 62.300 -0.116 0.000 1.024 9 V CB -0.844 30.767 31.823 -0.353 0.000 0.651 9 V HN -0.426 7.596 8.190 -0.280 0.000 0.449 10 A N 0.036 122.861 122.820 0.008 0.000 1.877 10 A HA -0.354 3.995 4.320 0.048 0.000 0.216 10 A C 1.893 179.528 177.584 0.086 0.000 1.186 10 A CA 3.382 55.459 52.037 0.066 0.000 0.620 10 A CB -0.773 18.302 19.000 0.125 0.000 0.822 10 A HN -0.199 7.924 8.150 -0.046 0.000 0.443 11 E N -0.863 119.398 120.200 0.103 0.000 2.085 11 E HA -0.388 3.999 4.350 0.062 0.000 0.194 11 E C 2.354 178.989 176.600 0.059 0.000 0.994 11 E CA 2.777 59.226 56.400 0.081 0.000 0.801 11 E CB -0.057 29.695 29.700 0.086 0.000 0.743 11 E HN -0.210 8.113 8.360 0.118 0.108 0.453 12 Y N -0.576 119.726 120.300 0.003 0.000 2.163 12 Y HA -0.304 4.248 4.550 0.003 0.000 0.288 12 Y C 1.109 177.009 175.900 0.001 0.000 1.136 12 Y CA 2.507 60.606 58.100 -0.001 0.000 1.147 12 Y CB 0.429 38.884 38.460 -0.007 0.000 0.987 12 Y HN -0.552 7.860 8.280 0.219 0.000 0.509 13 A N -4.448 118.422 122.820 0.083 0.000 2.119 13 A HA -0.121 4.194 4.320 -0.008 0.000 0.216 13 A C -0.232 177.327 177.584 -0.041 0.000 1.152 13 A CA 0.678 52.729 52.037 0.023 0.000 0.708 13 A CB 1.079 20.137 19.000 0.096 0.000 0.805 13 A HN -0.198 8.055 8.150 0.170 0.000 0.460 14 G N -2.425 106.354 108.800 -0.035 0.000 2.165 14 G HA2 -0.176 3.769 3.960 -0.026 0.000 0.226 14 G HA3 -0.176 3.754 3.960 -0.051 0.000 0.226 14 G C -0.552 174.343 174.900 -0.007 0.000 1.035 14 G CA 0.034 45.115 45.100 -0.032 0.000 0.744 14 G HN -0.257 7.996 8.290 -0.011 0.031 0.501 15 V N -6.189 113.732 119.914 0.012 0.000 3.184 15 V HA 0.527 4.646 4.120 -0.002 0.000 0.308 15 V C -2.041 174.065 176.094 0.021 0.000 1.243 15 V CA -3.139 59.166 62.300 0.009 0.000 1.058 15 V CB 2.318 34.145 31.823 0.007 0.000 1.183 15 V HN -0.373 7.832 8.190 0.024 0.000 0.471 16 S N -1.743 113.946 115.700 -0.017 0.000 2.672 16 S HA 0.321 4.802 4.470 0.017 0.000 0.276 16 S C 1.442 176.009 174.600 -0.055 0.000 1.207 16 S CA -2.233 55.929 58.200 -0.064 0.000 1.002 16 S CB 1.858 64.939 63.200 -0.198 0.000 0.998 16 S HN -0.376 7.914 8.310 -0.033 0.000 0.542 17 Y N -0.113 120.196 120.300 0.014 0.000 2.439 17 Y HA 0.017 4.516 4.550 -0.086 0.000 0.292 17 Y C 1.100 176.963 175.900 -0.061 0.000 1.130 17 Y CA 1.380 59.441 58.100 -0.065 0.000 1.254 17 Y CB -0.657 37.695 38.460 -0.180 0.000 1.000 17 Y HN 0.644 8.733 8.280 -0.317 0.000 0.554 18 Q N -0.596 119.000 119.800 -0.339 0.000 2.311 18 Q HA -0.011 4.288 4.340 -0.068 0.000 0.203 18 Q C 1.983 177.928 176.000 -0.091 0.000 0.954 18 Q CA 2.111 57.806 55.803 -0.179 0.000 0.885 18 Q CB -0.418 28.177 28.738 -0.238 0.000 0.963 18 Q HN -0.450 7.370 8.270 -0.709 0.025 0.471 19 T N 1.840 116.340 114.554 -0.090 0.000 2.737 19 T HA -0.250 4.082 4.350 -0.030 0.000 0.265 19 T C 1.839 176.535 174.700 -0.008 0.000 1.038 19 T CA 4.176 66.254 62.100 -0.038 0.000 1.144 19 T CB -0.513 68.336 68.868 -0.030 0.000 0.866 19 T HN -0.263 7.758 8.240 -0.135 0.137 0.434 20 V N 1.376 121.290 119.914 -0.000 0.000 2.233 20 V HA -0.502 3.636 4.120 0.029 0.000 0.247 20 V C 1.475 177.598 176.094 0.049 0.000 1.050 20 V CA 4.362 66.676 62.300 0.022 0.000 1.010 20 V CB -0.552 31.267 31.823 -0.006 0.000 0.637 20 V HN -0.473 7.711 8.190 -0.010 0.000 0.444 21 S N -1.607 114.121 115.700 0.047 0.000 2.469 21 S HA -0.390 4.133 4.470 0.089 0.000 0.238 21 S C 2.155 176.774 174.600 0.031 0.000 0.998 21 S CA 2.918 61.151 58.200 0.056 0.000 0.957 21 S CB -0.417 62.814 63.200 0.052 0.000 0.764 21 S HN -0.246 8.084 8.310 0.034 0.000 0.514 22 R N 2.467 122.976 120.500 0.015 0.000 2.096 22 R HA -0.216 4.194 4.340 -0.005 -0.073 0.235 22 R C 2.300 178.608 176.300 0.013 0.000 1.127 22 R CA 2.837 58.939 56.100 0.004 0.000 0.968 22 R CB -0.366 29.933 30.300 -0.001 0.000 0.861 22 R HN -0.638 7.615 8.270 0.009 0.022 0.440 23 V N -0.398 119.533 119.914 0.028 0.000 2.379 23 V HA -0.218 3.916 4.120 0.022 0.000 0.243 23 V C 1.569 177.686 176.094 0.037 0.000 1.035 23 V CA 3.307 65.627 62.300 0.033 0.000 1.035 23 V CB 0.068 31.917 31.823 0.043 0.000 0.673 23 V HN -0.089 7.993 8.190 0.035 0.129 0.457 24 V N 0.156 120.106 119.914 0.060 0.000 2.216 24 V HA -0.345 3.804 4.120 0.048 0.000 0.243 24 V C 1.232 177.338 176.094 0.019 0.000 1.044 24 V CA 2.819 65.154 62.300 0.058 0.000 0.995 24 V CB -0.274 31.626 31.823 0.129 0.000 0.633 24 V HN -0.379 7.857 8.190 0.076 0.000 0.446 25 N N -3.324 115.388 118.700 0.019 0.000 2.320 25 N HA 0.133 4.868 4.740 -0.008 0.000 0.237 25 N C -1.624 173.883 175.510 -0.005 0.000 1.129 25 N CA -0.589 52.462 53.050 0.002 0.000 0.854 25 N CB 0.140 38.630 38.487 0.004 0.000 1.083 25 N HN -0.329 7.967 8.380 0.034 0.104 0.504 26 Q N -5.612 114.186 119.800 -0.004 0.000 2.455 26 Q HA -0.388 4.048 4.340 -0.010 -0.101 0.343 26 Q C -1.212 174.773 176.000 -0.026 0.000 1.458 26 Q CA 0.628 56.423 55.803 -0.013 0.000 0.923 26 Q CB -2.941 25.789 28.738 -0.014 0.000 1.149 26 Q HN -0.157 8.043 8.270 0.003 0.073 0.357 27 A N 0.537 123.339 122.820 -0.030 0.000 2.378 27 A HA 0.122 4.401 4.320 -0.068 0.000 0.293 27 A C -1.141 176.394 177.584 -0.082 0.000 1.250 27 A CA -0.516 51.486 52.037 -0.058 0.000 0.915 27 A CB 1.297 20.267 19.000 -0.049 0.000 1.402 27 A HN -0.346 7.674 8.150 -0.018 0.119 0.502 28 S N -1.787 113.818 115.700 -0.159 0.000 2.583 28 S HA -0.045 4.356 4.470 -0.115 0.000 0.203 28 S C 0.149 174.696 174.600 -0.088 0.000 0.952 28 S CA 0.425 58.501 58.200 -0.208 0.000 0.887 28 S CB 0.412 63.298 63.200 -0.524 0.000 0.857 28 S HN 0.014 8.205 8.310 -0.197 0.000 0.611 29 H N 3.083 122.148 119.070 -0.008 0.000 3.045 29 H HA 0.120 4.671 4.556 -0.009 0.000 0.254 29 H C -0.358 174.961 175.328 -0.015 0.000 1.747 29 H CA -0.332 55.709 56.048 -0.011 0.000 1.444 29 H CB -1.207 28.548 29.762 -0.012 0.000 1.778 29 H HN 0.250 8.336 8.280 -0.322 0.000 0.544 30 V N 3.591 123.563 119.914 0.097 0.000 5.043 30 V HA 0.143 4.288 4.120 0.041 0.000 0.147 30 V C -1.461 174.656 176.094 0.038 0.000 0.943 30 V CA -0.215 62.114 62.300 0.048 0.000 1.408 30 V CB 1.770 33.607 31.823 0.025 0.000 2.221 30 V HN -0.241 7.965 8.190 0.092 0.039 0.440 31 S N -1.793 113.925 115.700 0.030 0.000 2.688 31 S HA -0.013 4.473 4.470 0.027 0.000 0.269 31 S C -0.589 174.022 174.600 0.019 0.000 1.060 31 S CA -0.292 57.921 58.200 0.023 0.000 0.844 31 S CB 1.908 65.116 63.200 0.014 0.000 1.095 31 S HN -0.534 7.792 8.310 0.027 0.000 0.466 32 A N 0.513 123.343 122.820 0.016 0.000 2.021 32 A HA 0.024 4.353 4.320 0.015 0.000 0.216 32 A C 1.449 179.041 177.584 0.013 0.000 1.163 32 A CA 1.772 53.818 52.037 0.014 0.000 0.676 32 A CB -0.092 18.916 19.000 0.013 0.000 0.818 32 A HN 0.600 8.759 8.150 0.015 0.000 0.453 33 K N -1.664 118.742 120.400 0.011 0.000 1.978 33 K HA -0.292 4.034 4.320 0.009 0.000 0.214 33 K C 2.006 178.613 176.600 0.011 0.000 1.049 33 K CA 2.859 59.152 56.287 0.009 0.000 0.939 33 K CB -0.291 32.212 32.500 0.006 0.000 0.721 33 K HN -0.096 8.160 8.250 0.011 0.000 0.441 34 T N -0.400 114.160 114.554 0.010 0.000 2.951 34 T HA -0.149 4.207 4.350 0.011 0.000 0.268 34 T C 0.947 175.657 174.700 0.017 0.000 1.073 34 T CA 3.022 65.129 62.100 0.011 0.000 1.134 34 T CB -0.099 68.773 68.868 0.007 0.000 0.884 34 T HN -0.359 7.887 8.240 0.010 0.000 0.479 35 R N 2.222 122.732 120.500 0.018 0.000 2.133 35 R HA -0.494 3.859 4.340 0.022 0.000 0.245 35 R C 1.816 178.132 176.300 0.026 0.000 1.137 35 R CA 3.895 60.008 56.100 0.021 0.000 0.947 35 R CB -0.201 30.111 30.300 0.019 0.000 0.865 35 R HN -0.560 7.719 8.270 0.016 0.000 0.437 36 E N -4.151 116.064 120.200 0.024 0.000 2.333 36 E HA -0.228 4.291 4.350 0.029 -0.152 0.198 36 E C 2.223 178.844 176.600 0.035 0.000 1.007 36 E CA 2.315 58.732 56.400 0.027 0.000 0.845 36 E CB -0.416 29.297 29.700 0.022 0.000 0.766 36 E HN -0.373 7.999 8.360 0.020 0.000 0.507 37 K N -1.017 119.404 120.400 0.035 0.000 2.137 37 K HA -0.147 4.202 4.320 0.048 0.000 0.202 37 K C 2.325 178.962 176.600 0.062 0.000 1.052 37 K CA 2.676 58.989 56.287 0.043 0.000 0.961 37 K CB 0.208 32.725 32.500 0.028 0.000 0.741 37 K HN -0.345 7.751 8.250 0.029 0.171 0.452 38 V N -0.064 119.881 119.914 0.052 0.000 2.358 38 V HA -0.411 3.751 4.120 0.069 0.000 0.246 38 V C 1.655 177.789 176.094 0.067 0.000 1.047 38 V CA 3.602 65.937 62.300 0.060 0.000 1.035 38 V CB -0.844 31.008 31.823 0.047 0.000 0.658 38 V HN -0.526 7.688 8.190 0.040 0.000 0.452 39 E N -1.399 118.835 120.200 0.057 0.000 2.209 39 E HA -0.349 4.037 4.350 0.059 0.000 0.196 39 E C 1.949 178.582 176.600 0.054 0.000 0.993 39 E CA 2.835 59.267 56.400 0.053 0.000 0.819 39 E CB -0.479 29.245 29.700 0.040 0.000 0.745 39 E HN -0.470 7.919 8.360 0.049 0.000 0.477 40 A N -2.101 120.760 122.820 0.068 0.000 1.897 40 A HA -0.109 4.245 4.320 0.058 0.000 0.215 40 A C 1.513 179.146 177.584 0.082 0.000 1.181 40 A CA 2.421 54.507 52.037 0.082 0.000 0.620 40 A CB -0.718 18.349 19.000 0.113 0.000 0.821 40 A HN -0.675 7.389 8.150 0.071 0.128 0.443 41 A N -0.796 122.094 122.820 0.117 0.000 1.898 41 A HA -0.291 4.022 4.320 -0.012 0.000 0.216 41 A C 2.037 179.591 177.584 -0.050 0.000 1.181 41 A CA 2.828 54.908 52.037 0.071 0.000 0.620 41 A CB -0.864 18.258 19.000 0.204 0.000 0.819 41 A HN -0.516 7.608 8.150 0.127 0.102 0.442 42 M N -3.681 115.937 119.600 0.030 0.000 2.260 42 M HA -0.464 4.100 4.480 0.139 0.000 0.261 42 M C 1.749 178.067 176.300 0.030 0.000 1.066 42 M CA 3.727 59.074 55.300 0.079 0.000 1.082 42 M CB -0.239 32.432 32.600 0.120 0.000 1.388 42 M HN -0.296 8.029 8.290 0.060 0.000 0.419 43 A N -2.767 120.047 122.820 -0.009 0.000 1.935 43 A HA -0.135 4.182 4.320 -0.005 0.000 0.214 43 A C 1.814 179.360 177.584 -0.063 0.000 1.178 43 A CA 1.878 53.902 52.037 -0.020 0.000 0.640 43 A CB -0.326 18.671 19.000 -0.006 0.000 0.825 43 A HN -0.645 7.337 8.150 -0.006 0.164 0.447 44 E N -1.030 119.084 120.200 -0.144 0.000 2.008 44 E HA -0.216 4.050 4.350 -0.141 0.000 0.191 44 E C 2.099 178.585 176.600 -0.191 0.000 0.986 44 E CA 1.789 58.057 56.400 -0.220 0.000 0.807 44 E CB 0.217 29.606 29.700 -0.518 0.000 0.766 44 E HN -0.522 7.737 8.360 -0.167 0.000 0.450 45 L N -4.033 117.051 121.223 -0.231 0.000 2.313 45 L HA -0.081 4.183 4.340 -0.127 0.000 0.214 45 L C -0.268 176.575 176.870 -0.044 0.000 1.119 45 L CA 0.230 54.986 54.840 -0.140 0.000 0.809 45 L CB 0.369 42.339 42.059 -0.148 0.000 0.933 45 L HN -0.653 7.389 8.230 -0.312 0.000 0.449 46 N N -3.263 115.426 118.700 -0.018 0.000 2.681 46 N HA -0.394 4.547 4.740 0.026 -0.186 0.265 46 N C -1.400 174.166 175.510 0.094 0.000 1.157 46 N CA -0.008 53.057 53.050 0.025 0.000 0.674 46 N CB -1.003 37.486 38.487 0.003 0.000 0.887 46 N HN -0.738 7.581 8.380 -0.045 0.035 0.557 47 Y N 1.532 121.810 120.300 -0.037 0.000 2.677 47 Y HA -0.046 4.492 4.550 -0.021 0.000 0.335 47 Y C -0.847 175.042 175.900 -0.018 0.000 1.162 47 Y CA -0.332 57.754 58.100 -0.023 0.000 1.483 47 Y CB 0.034 38.483 38.460 -0.019 0.000 1.209 47 Y HN -0.620 7.786 8.280 0.210 0.000 0.528 48 I N 10.184 130.737 120.570 -0.029 0.000 2.330 48 I HA 0.328 4.345 4.170 -0.255 0.000 0.286 48 I C -2.199 173.752 176.117 -0.277 0.000 1.025 48 I CA -4.043 57.148 61.300 -0.181 0.000 1.197 48 I CB 1.363 39.326 38.000 -0.062 0.000 1.358 48 I HN -0.030 8.271 8.210 0.152 0.000 0.467 49 P HA 0.070 4.440 4.420 -0.082 0.000 0.272 49 P C -0.992 176.232 177.300 -0.127 0.000 1.230 49 P CA -0.964 61.952 63.100 -0.307 0.000 0.788 49 P CB 0.602 32.046 31.700 -0.426 0.000 0.949 50 N N 0.940 119.614 118.700 -0.043 0.000 2.422 50 N HA 0.032 4.755 4.740 -0.028 0.000 0.264 50 N C 0.978 176.469 175.510 -0.030 0.000 1.063 50 N CA -0.473 52.564 53.050 -0.023 0.000 0.959 50 N CB 0.953 39.444 38.487 0.007 0.000 1.087 50 N HN 0.293 8.670 8.380 -0.004 0.000 0.483 51 R N 4.418 124.898 120.500 -0.034 0.000 2.189 51 R HA -0.239 4.079 4.340 -0.036 0.000 0.223 51 R C 1.430 177.720 176.300 -0.017 0.000 1.092 51 R CA 2.733 58.815 56.100 -0.030 0.000 0.989 51 R CB -0.077 30.204 30.300 -0.031 0.000 0.876 51 R HN 0.615 8.864 8.270 -0.036 0.000 0.457 52 V N 0.152 120.059 119.914 -0.011 0.000 2.307 52 V HA -0.283 3.834 4.120 -0.005 0.000 0.245 52 V C 1.525 177.619 176.094 -0.000 0.000 1.045 52 V CA 3.149 65.447 62.300 -0.004 0.000 1.024 52 V CB -0.939 30.884 31.823 -0.001 0.000 0.651 52 V HN -0.203 7.951 8.190 -0.011 0.029 0.449 53 A N -1.287 121.534 122.820 0.003 0.000 1.933 53 A HA -0.149 4.176 4.320 0.010 0.000 0.218 53 A C 2.509 180.095 177.584 0.004 0.000 1.175 53 A CA 3.141 55.182 52.037 0.007 0.000 0.628 53 A CB -0.955 18.053 19.000 0.014 0.000 0.814 53 A HN 0.071 8.222 8.150 0.002 0.000 0.444 54 Q N -2.875 116.923 119.800 -0.003 0.000 2.291 54 Q HA -0.248 4.091 4.340 -0.001 0.000 0.205 54 Q C 1.984 177.981 176.000 -0.004 0.000 0.970 54 Q CA 2.942 58.742 55.803 -0.006 0.000 0.876 54 Q CB 0.035 28.763 28.738 -0.017 0.000 0.935 54 Q HN -0.223 7.950 8.270 -0.007 0.093 0.455 55 Q N -2.165 117.633 119.800 -0.004 0.000 2.226 55 Q HA -0.177 4.161 4.340 -0.004 0.000 0.199 55 Q C 1.601 177.602 176.000 0.001 0.000 0.945 55 Q CA 1.923 57.725 55.803 -0.003 0.000 0.861 55 Q CB 0.208 28.943 28.738 -0.005 0.000 0.953 55 Q HN -0.620 7.498 8.270 -0.004 0.149 0.490 56 L N -1.428 119.797 121.223 0.003 0.000 1.994 56 L HA -0.218 4.125 4.340 0.004 0.000 0.208 56 L C 0.922 177.796 176.870 0.008 0.000 1.071 56 L CA 2.351 57.194 54.840 0.005 0.000 0.745 56 L CB 0.010 42.073 42.059 0.007 0.000 0.892 56 L HN -0.099 8.133 8.230 0.002 0.000 0.431 57 A N -3.785 119.041 122.820 0.010 0.000 2.123 57 A HA 0.033 4.361 4.320 0.014 0.000 0.214 57 A C 2.242 179.833 177.584 0.012 0.000 1.152 57 A CA 1.188 53.232 52.037 0.013 0.000 0.728 57 A CB -0.012 18.998 19.000 0.016 0.000 0.814 57 A HN -0.743 7.412 8.150 0.009 0.000 0.464 58 G N -2.082 106.723 108.800 0.007 0.000 3.327 58 G HA2 -0.205 3.759 3.960 0.006 0.000 0.218 58 G HA3 -0.205 3.894 3.960 0.002 -0.138 0.218 58 G C -0.409 174.493 174.900 0.004 0.000 1.261 58 G CA -0.278 44.825 45.100 0.005 0.000 1.438 58 G HN -0.053 8.096 8.290 0.006 0.144 0.530 59 K N -0.193 120.211 120.400 0.007 0.000 7.559 59 K HA -0.394 3.932 4.320 0.009 0.000 0.589 59 K C -0.793 175.810 176.600 0.005 0.000 2.590 59 K CA 0.584 56.876 56.287 0.007 0.000 2.018 59 K CB 0.122 32.626 32.500 0.006 0.000 2.068 59 K HN -0.072 8.022 8.250 0.010 0.162 0.260 60 Q N 2.535 122.338 119.800 0.006 0.000 2.368 60 Q HA 0.141 4.483 4.340 0.004 0.000 0.237 60 Q C -0.224 175.778 176.000 0.003 0.000 0.987 60 Q CA -0.147 55.658 55.803 0.004 0.000 0.896 60 Q CB 0.867 29.608 28.738 0.005 0.000 1.241 60 Q HN 0.118 8.392 8.270 0.007 0.000 0.485 61 S N 0.657 116.359 115.700 0.002 0.000 2.528 61 S HA 0.045 4.515 4.470 0.001 0.000 0.277 61 S C -0.798 173.804 174.600 0.002 0.000 1.297 61 S CA -0.317 57.884 58.200 0.001 0.000 1.052 61 S CB 0.372 63.572 63.200 0.001 0.000 0.917 61 S HN -0.004 8.308 8.310 0.002 0.000 0.492 62 L N 0.000 121.224 121.223 0.002 0.000 0.000 62 L HA 0.000 4.342 4.340 0.003 0.000 0.000 62 L CA 0.000 54.841 54.840 0.002 0.000 0.000 62 L CB 0.000 42.060 42.059 0.002 0.000 0.000 62 L HN 0.000 8.231 8.230 0.001 0.000 0.000