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 2jub_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLTSEVIKA NKGREGKPMI SLVDGEEIKG TVYLGDGWSA KKDGATIVIS DATA SEQUENCE PAEETALFKA KHISAAHLKI IAKNLL 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 A HA 0.000 4.325 4.320 0.009 0.000 0.000 1 A C 0.000 177.599 177.584 0.025 0.000 0.000 1 A CA 0.000 52.046 52.037 0.015 0.000 0.000 1 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 2 T N -1.010 113.549 114.554 0.009 0.000 3.054 2 T HA 0.167 4.543 4.350 0.043 0.000 0.255 2 T C 0.906 175.592 174.700 -0.024 0.000 1.035 2 T CA 0.495 62.603 62.100 0.014 0.000 0.941 2 T CB 0.962 69.841 68.868 0.018 0.000 1.026 2 T HN 0.017 8.257 8.240 0.001 0.000 0.533 3 L N 1.978 123.172 121.223 -0.047 0.000 2.017 3 L HA -0.225 4.085 4.340 -0.050 0.000 0.208 3 L C 0.822 177.603 176.870 -0.147 0.000 1.073 3 L CA 3.537 58.332 54.840 -0.075 0.000 0.745 3 L CB -0.183 41.832 42.059 -0.073 0.000 0.894 3 L HN -0.255 7.895 8.230 -0.037 0.058 0.432 4 T N -1.346 113.064 114.554 -0.240 0.000 2.674 4 T HA -0.389 3.682 4.350 -0.464 0.000 0.265 4 T C 1.994 176.367 174.700 -0.546 0.000 1.039 4 T CA 5.135 66.912 62.100 -0.538 0.000 1.150 4 T CB -0.889 67.454 68.868 -0.875 0.000 0.864 4 T HN -0.037 8.095 8.240 -0.181 0.000 0.427 5 S N 0.328 115.873 115.700 -0.258 0.000 2.355 5 S HA -0.259 4.300 4.470 0.148 0.000 0.222 5 S C 1.867 176.469 174.600 0.003 0.000 1.031 5 S CA 3.170 61.393 58.200 0.038 0.000 0.993 5 S CB -0.136 63.192 63.200 0.214 0.000 0.859 5 S HN -0.218 8.006 8.310 -0.143 0.000 0.453 6 E N 1.418 121.611 120.200 -0.012 0.000 2.051 6 E HA -0.241 4.120 4.350 0.018 0.000 0.192 6 E C 2.495 179.090 176.600 -0.009 0.000 0.991 6 E CA 2.805 59.205 56.400 -0.001 0.000 0.799 6 E CB -0.224 29.474 29.700 -0.002 0.000 0.748 6 E HN 0.113 8.349 8.360 -0.019 0.113 0.449 7 V N -1.056 118.837 119.914 -0.035 0.000 2.307 7 V HA -0.394 3.737 4.120 0.018 0.000 0.245 7 V C 1.943 178.035 176.094 -0.004 0.000 1.045 7 V CA 4.158 66.453 62.300 -0.010 0.000 1.024 7 V CB -0.248 31.564 31.823 -0.019 0.000 0.651 7 V HN -0.048 8.104 8.190 -0.064 0.000 0.449 8 I N -1.913 118.621 120.570 -0.061 0.000 2.208 8 I HA -0.344 3.800 4.170 -0.044 0.000 0.245 8 I C 1.310 177.437 176.117 0.017 0.000 1.097 8 I CA 2.099 63.373 61.300 -0.044 0.000 1.363 8 I CB -0.311 37.635 38.000 -0.089 0.000 1.051 8 I HN -0.717 7.421 8.210 -0.121 0.000 0.413 9 K N -2.642 117.774 120.400 0.027 0.000 2.103 9 K HA -0.274 4.074 4.320 0.047 0.000 0.207 9 K C 1.847 178.471 176.600 0.040 0.000 1.048 9 K CA 2.348 58.660 56.287 0.041 0.000 0.930 9 K CB 0.124 32.650 32.500 0.043 0.000 0.716 9 K HN -0.503 7.757 8.250 0.015 0.000 0.444 10 A N -2.331 120.513 122.820 0.039 0.000 1.859 10 A HA -0.249 4.091 4.320 0.033 0.000 0.217 10 A C 0.268 177.885 177.584 0.054 0.000 1.198 10 A CA 2.201 54.264 52.037 0.043 0.000 0.629 10 A CB 0.256 19.283 19.000 0.046 0.000 0.830 10 A HN -0.646 7.431 8.150 0.034 0.093 0.446 11 N N -2.798 115.954 118.700 0.085 0.000 2.287 11 N HA 0.089 4.872 4.740 0.072 0.000 0.289 11 N C -2.512 173.075 175.510 0.128 0.000 1.066 11 N CA 0.040 53.154 53.050 0.107 0.000 0.841 11 N CB 3.535 42.102 38.487 0.133 0.000 1.599 11 N HN -0.647 7.791 8.380 0.097 0.000 0.476 12 K N 3.020 123.476 120.400 0.094 0.000 2.731 12 K HA 0.073 4.429 4.320 0.059 0.000 0.257 12 K C -0.115 176.520 176.600 0.057 0.000 1.032 12 K CA 0.142 56.468 56.287 0.064 0.000 0.983 12 K CB 0.804 33.325 32.500 0.036 0.000 1.248 12 K HN 0.358 8.654 8.250 0.076 0.000 0.484 13 G N 5.175 114.016 108.800 0.069 0.000 2.143 13 G HA2 -0.446 3.537 3.960 0.039 0.000 0.248 13 G HA3 -0.446 3.531 3.960 0.030 0.000 0.248 13 G C -0.673 174.248 174.900 0.034 0.000 0.991 13 G CA 0.431 45.557 45.100 0.043 0.000 0.689 13 G HN 0.864 9.214 8.290 0.100 0.000 0.522 14 R N 0.937 121.467 120.500 0.051 0.000 4.071 14 R HA 0.068 4.415 4.340 0.011 0.000 0.220 14 R C -0.804 175.494 176.300 -0.004 0.000 1.614 14 R CA -1.407 54.705 56.100 0.020 0.000 1.505 14 R CB -0.770 29.544 30.300 0.023 0.000 1.384 14 R HN 0.063 8.345 8.270 0.088 0.040 0.758 15 E N 0.592 120.776 120.200 -0.027 0.000 2.359 15 E HA -0.372 3.912 4.350 -0.111 0.000 0.157 15 E C -0.213 176.348 176.600 -0.064 0.000 1.718 15 E CA 0.100 56.462 56.400 -0.063 0.000 0.620 15 E CB -1.070 28.603 29.700 -0.045 0.000 1.057 15 E HN -0.438 7.859 8.360 -0.028 0.046 0.322 16 G N -1.365 107.402 108.800 -0.054 0.000 2.193 16 G HA2 -0.288 3.548 3.960 -0.205 0.000 0.275 16 G HA3 -0.288 3.621 3.960 -0.084 0.000 0.275 16 G C -1.257 173.556 174.900 -0.144 0.000 0.882 16 G CA 0.753 45.778 45.100 -0.125 0.000 1.135 16 G HN 0.404 8.679 8.290 -0.026 0.000 0.349 17 K N 1.628 121.930 120.400 -0.164 0.000 3.035 17 K HA 0.275 4.729 4.320 -0.126 -0.209 0.186 17 K C -2.676 173.848 176.600 -0.128 0.000 1.903 17 K CA 0.701 56.914 56.287 -0.123 0.000 1.445 17 K CB 1.527 33.983 32.500 -0.074 0.000 2.187 17 K HN 0.250 8.387 8.250 -0.188 0.000 0.619 18 P HA 0.255 4.623 4.420 -0.086 0.000 0.304 18 P C -2.131 175.096 177.300 -0.122 0.000 1.360 18 P CA -0.692 62.350 63.100 -0.097 0.000 0.869 18 P CB 0.439 32.101 31.700 -0.063 0.000 0.988 19 M N 5.292 124.825 119.600 -0.112 0.000 2.259 19 M HA 0.455 4.867 4.480 -0.114 0.000 0.304 19 M C -1.973 174.296 176.300 -0.052 0.000 1.019 19 M CA -0.787 54.448 55.300 -0.108 0.000 0.922 19 M CB 4.051 36.564 32.600 -0.145 0.000 1.600 19 M HN -0.487 7.746 8.290 -0.095 0.000 0.433 20 I N 5.268 125.822 120.570 -0.027 0.000 2.404 20 I HA 0.562 4.924 4.170 -0.015 -0.201 0.293 20 I C -0.801 175.317 176.117 0.002 0.000 0.992 20 I CA -1.523 59.770 61.300 -0.011 0.000 1.149 20 I CB 2.228 40.226 38.000 -0.004 0.000 1.315 20 I HN -0.158 8.193 8.210 -0.021 -0.153 0.446 21 S N 5.633 121.334 115.700 0.002 0.000 2.409 21 S HA 0.195 4.675 4.470 0.016 0.000 0.308 21 S C 0.783 175.389 174.600 0.009 0.000 1.080 21 S CA -2.325 55.880 58.200 0.010 0.000 1.081 21 S CB -0.112 63.093 63.200 0.008 0.000 1.009 21 S HN -0.055 8.253 8.310 -0.003 0.000 0.502 22 L N 5.408 126.638 121.223 0.012 0.000 2.549 22 L HA -0.204 4.142 4.340 0.009 0.000 0.230 22 L C 0.770 177.645 176.870 0.009 0.000 1.162 22 L CA 1.498 56.344 54.840 0.011 0.000 0.834 22 L CB -1.005 41.062 42.059 0.013 0.000 0.947 22 L HN 0.269 8.508 8.230 0.016 0.000 0.452 23 V N -0.518 119.402 119.914 0.009 0.000 2.332 23 V HA -0.367 3.758 4.120 0.008 0.000 0.248 23 V C 1.091 177.189 176.094 0.006 0.000 1.055 23 V CA 2.917 65.222 62.300 0.008 0.000 1.038 23 V CB 0.064 31.892 31.823 0.009 0.000 0.651 23 V HN -0.567 7.540 8.190 0.011 0.089 0.450 24 D N -4.566 115.837 120.400 0.006 0.000 2.556 24 D HA 0.001 4.643 4.640 0.004 0.000 0.237 24 D C -0.020 176.282 176.300 0.003 0.000 1.296 24 D CA -0.909 53.093 54.000 0.004 0.000 0.807 24 D CB 0.616 41.418 40.800 0.003 0.000 1.084 24 D HN -0.654 7.717 8.370 0.006 0.002 0.510 25 G N 0.114 108.917 108.800 0.004 0.000 2.269 25 G HA2 -0.375 3.622 3.960 0.004 0.000 0.237 25 G HA3 -0.375 3.587 3.960 0.003 0.000 0.237 25 G C -1.041 173.859 174.900 0.000 0.000 0.761 25 G CA 1.004 46.106 45.100 0.003 0.000 1.141 25 G HN -0.321 7.838 8.290 0.005 0.134 0.319 26 E N 0.657 120.856 120.200 -0.001 0.000 2.372 26 E HA 0.145 4.493 4.350 -0.004 0.000 0.279 26 E C -2.120 174.475 176.600 -0.009 0.000 0.946 26 E CA -2.210 54.188 56.400 -0.004 0.000 0.769 26 E CB 2.944 32.641 29.700 -0.004 0.000 1.230 26 E HN -0.559 7.801 8.360 -0.001 0.000 0.442 27 E N 2.096 122.290 120.200 -0.011 0.000 2.229 27 E HA -0.002 4.337 4.350 -0.018 0.000 0.283 27 E C -0.426 176.162 176.600 -0.021 0.000 1.030 27 E CA 0.079 56.469 56.400 -0.017 0.000 0.836 27 E CB 0.763 30.454 29.700 -0.016 0.000 1.068 27 E HN 0.390 8.744 8.360 -0.009 0.000 0.401 28 I N 5.775 126.328 120.570 -0.029 0.000 2.778 28 I HA 0.153 4.306 4.170 -0.028 0.000 0.285 28 I C -1.083 175.006 176.117 -0.047 0.000 1.236 28 I CA -1.143 60.136 61.300 -0.034 0.000 1.089 28 I CB 0.224 38.203 38.000 -0.034 0.000 1.601 28 I HN 0.111 8.301 8.210 -0.033 0.000 0.573 29 K N 4.969 125.344 120.400 -0.042 0.000 2.351 29 K HA -0.277 4.007 4.320 -0.060 0.000 0.287 29 K C 0.713 177.282 176.600 -0.052 0.000 1.068 29 K CA 1.120 57.377 56.287 -0.049 0.000 0.998 29 K CB -0.717 31.761 32.500 -0.038 0.000 0.968 29 K HN 0.317 8.547 8.250 -0.034 0.000 0.464 30 G N 4.123 112.882 108.800 -0.068 0.000 2.215 30 G HA2 -0.182 3.801 3.960 -0.069 0.000 0.187 30 G HA3 -0.182 3.745 3.960 -0.056 0.000 0.187 30 G C -1.844 173.004 174.900 -0.086 0.000 1.039 30 G CA 0.054 45.112 45.100 -0.069 0.000 0.771 30 G HN 0.148 8.389 8.290 -0.082 0.000 0.507 31 T N -3.048 111.441 114.554 -0.108 0.000 2.916 31 T HA 0.456 4.730 4.350 -0.126 0.000 0.305 31 T C -2.169 172.408 174.700 -0.205 0.000 1.119 31 T CA -2.133 59.889 62.100 -0.129 0.000 1.008 31 T CB 3.052 71.864 68.868 -0.093 0.000 1.129 31 T HN -0.900 7.273 8.240 -0.112 0.000 0.480 32 V N 0.779 120.547 119.914 -0.243 0.000 2.445 32 V HA 0.123 3.853 4.120 -0.649 0.000 0.283 32 V C -1.155 174.731 176.094 -0.347 0.000 1.014 32 V CA -1.139 60.888 62.300 -0.455 0.000 0.852 32 V CB 0.926 32.546 31.823 -0.337 0.000 1.021 32 V HN -0.012 8.063 8.190 -0.193 0.000 0.435 33 Y N -2.293 118.012 120.300 0.008 0.000 3.978 33 Y HA -0.458 4.120 4.550 0.047 0.000 0.219 33 Y C -1.516 174.458 175.900 0.122 0.000 1.153 33 Y CA 0.656 58.792 58.100 0.060 0.000 1.718 33 Y CB -3.351 35.160 38.460 0.085 0.000 1.541 33 Y HN 0.325 8.202 8.280 -0.672 0.000 0.640 34 L N -0.906 120.388 121.223 0.119 0.000 2.312 34 L HA 0.108 4.614 4.340 0.277 0.000 0.281 34 L C 0.476 177.442 176.870 0.161 0.000 1.070 34 L CA 0.463 55.385 54.840 0.137 0.000 0.805 34 L CB 1.054 43.097 42.059 -0.027 0.000 1.174 34 L HN -0.855 7.342 8.230 0.000 0.033 0.434 35 G N 4.193 113.129 108.800 0.225 0.000 2.136 35 G HA2 -0.265 3.776 3.960 0.135 0.000 0.242 35 G HA3 -0.265 3.751 3.960 0.094 0.000 0.242 35 G C -0.846 174.122 174.900 0.113 0.000 0.989 35 G CA 0.576 45.758 45.100 0.137 0.000 0.682 35 G HN 0.486 8.992 8.290 0.360 0.000 0.522 36 D N 0.062 120.551 120.400 0.149 0.000 2.871 36 D HA 0.170 4.839 4.640 0.049 0.000 0.291 36 D C 0.309 176.626 176.300 0.027 0.000 1.150 36 D CA 0.892 54.942 54.000 0.083 0.000 0.999 36 D CB 2.374 43.240 40.800 0.111 0.000 1.452 36 D HN -0.285 8.193 8.370 0.243 0.038 0.465 37 G N -1.249 107.571 108.800 0.033 0.000 3.977 37 G HA2 -0.068 3.749 3.960 -0.238 0.000 0.224 37 G HA3 -0.068 3.888 3.960 -0.127 -0.072 0.224 37 G C -1.195 173.591 174.900 -0.191 0.000 0.978 37 G CA 0.120 45.134 45.100 -0.143 0.000 1.222 37 G HN -0.516 7.875 8.290 0.168 0.000 0.696 38 W N -0.701 120.606 121.300 0.012 0.000 2.314 38 W HA -0.014 4.867 4.660 -0.007 -0.226 0.339 38 W C -1.212 175.305 176.519 -0.003 0.000 1.293 38 W CA -1.722 55.633 57.345 0.018 0.000 1.288 38 W CB -0.061 29.442 29.460 0.071 0.000 1.186 38 W HN -0.687 7.656 8.180 0.272 0.000 0.566 39 S N 3.152 118.903 115.700 0.085 0.000 2.543 39 S HA 0.278 4.627 4.470 -0.203 0.000 0.271 39 S C -2.015 172.651 174.600 0.109 0.000 1.148 39 S CA -0.010 58.159 58.200 -0.051 0.000 0.914 39 S CB 1.032 64.136 63.200 -0.160 0.000 1.096 39 S HN -0.027 8.384 8.310 0.169 0.000 0.471 40 A N 3.883 126.793 122.820 0.150 0.000 2.557 40 A HA 0.782 5.240 4.320 0.081 -0.090 0.292 40 A C -2.395 175.254 177.584 0.107 0.000 1.139 40 A CA -0.660 51.456 52.037 0.130 0.000 0.665 40 A CB 3.365 22.472 19.000 0.179 0.000 1.285 40 A HN 0.265 8.507 8.150 0.153 0.000 0.433 41 K N -2.892 117.559 120.400 0.086 0.000 2.555 41 K HA 0.362 4.729 4.320 0.079 0.000 0.279 41 K C -1.912 174.727 176.600 0.066 0.000 0.986 41 K CA -0.965 55.364 56.287 0.070 0.000 0.880 41 K CB 2.942 35.471 32.500 0.048 0.000 1.474 41 K HN 0.384 8.683 8.250 0.082 0.000 0.433 42 K N 2.364 122.798 120.400 0.056 0.000 2.263 42 K HA 0.196 4.549 4.320 0.054 0.000 0.272 42 K C -1.097 175.528 176.600 0.042 0.000 1.033 42 K CA -0.664 55.653 56.287 0.050 0.000 0.884 42 K CB 0.206 32.732 32.500 0.043 0.000 1.107 42 K HN 0.398 8.680 8.250 0.053 0.000 0.460 43 D N 3.665 124.090 120.400 0.043 0.000 2.354 43 D HA -0.042 4.618 4.640 0.033 0.000 0.209 43 D C 0.116 176.433 176.300 0.029 0.000 1.015 43 D CA -0.431 53.591 54.000 0.036 0.000 0.867 43 D CB 0.681 41.507 40.800 0.042 0.000 0.933 43 D HN 0.088 8.487 8.370 0.049 0.000 0.520 44 G N -0.877 107.940 108.800 0.029 0.000 3.081 44 G HA2 -0.277 3.695 3.960 0.020 0.000 0.603 44 G HA3 -0.277 3.694 3.960 0.018 0.000 0.603 44 G C -0.962 173.949 174.900 0.018 0.000 1.106 44 G CA -0.322 44.790 45.100 0.021 0.000 1.001 44 G HN -0.448 7.819 8.290 0.034 0.043 0.445 45 A N 0.377 123.208 122.820 0.017 0.000 3.410 45 A HA -0.206 4.118 4.320 0.007 0.000 0.253 45 A C -1.947 175.648 177.584 0.019 0.000 1.178 45 A CA 0.819 52.862 52.037 0.012 0.000 1.334 45 A CB -0.199 18.804 19.000 0.006 0.000 1.097 45 A HN 0.206 8.367 8.150 0.019 0.000 0.921 46 T N -1.874 112.699 114.554 0.032 0.000 3.933 46 T HA 0.127 4.510 4.350 0.055 0.000 0.357 46 T C -1.846 172.895 174.700 0.068 0.000 1.077 46 T CA -0.162 61.968 62.100 0.051 0.000 1.082 46 T CB 1.801 70.695 68.868 0.043 0.000 1.158 46 T HN -0.758 7.425 8.240 0.033 0.077 0.472 47 I N 6.090 126.711 120.570 0.084 0.000 2.440 47 I HA 0.142 4.356 4.170 0.073 0.000 0.294 47 I C -1.572 174.605 176.117 0.100 0.000 0.995 47 I CA -2.791 58.560 61.300 0.085 0.000 1.306 47 I CB 0.239 38.291 38.000 0.087 0.000 1.407 47 I HN 0.324 8.589 8.210 0.091 0.000 0.501 48 V N 5.437 125.401 119.914 0.084 0.000 2.398 48 V HA 0.217 4.385 4.120 0.080 0.000 0.286 48 V C -1.612 174.511 176.094 0.049 0.000 1.026 48 V CA -0.678 61.664 62.300 0.070 0.000 0.868 48 V CB 1.342 33.204 31.823 0.064 0.000 0.982 48 V HN -0.257 7.978 8.190 0.076 0.000 0.443 49 I N 6.841 127.421 120.570 0.016 0.000 2.752 49 I HA 0.699 5.050 4.170 0.041 -0.156 0.295 49 I C -2.643 173.439 176.117 -0.060 0.000 1.219 49 I CA -1.922 59.387 61.300 0.015 0.000 1.030 49 I CB 4.183 42.217 38.000 0.057 0.000 1.259 49 I HN 0.189 8.393 8.210 -0.011 0.000 0.423 50 S N 8.709 124.369 115.700 -0.067 0.000 2.456 50 S HA 0.606 4.980 4.470 -0.159 0.000 0.316 50 S C -1.509 172.971 174.600 -0.200 0.000 1.089 50 S CA -2.627 55.492 58.200 -0.134 0.000 1.101 50 S CB 0.621 63.758 63.200 -0.104 0.000 0.995 50 S HN -0.028 8.268 8.310 -0.024 0.000 0.468 51 P HA -0.332 3.408 4.420 -1.134 0.000 0.207 51 P C -0.270 176.883 177.300 -0.243 0.000 1.115 51 P CA 3.103 65.812 63.100 -0.653 0.000 0.956 51 P CB 0.195 31.476 31.700 -0.698 0.000 0.774 52 A N -6.735 115.970 122.820 -0.191 0.000 1.944 52 A HA -0.046 4.263 4.320 -0.018 0.000 0.207 52 A C -1.118 176.379 177.584 -0.144 0.000 1.265 52 A CA 1.174 53.148 52.037 -0.104 0.000 0.712 52 A CB 0.963 19.893 19.000 -0.115 0.000 0.915 52 A HN 0.360 8.361 8.150 -0.248 0.000 0.470 53 E N -4.533 115.549 120.200 -0.198 0.000 2.315 53 E HA 0.147 4.411 4.350 -0.142 0.000 0.256 53 E C -2.133 174.363 176.600 -0.174 0.000 1.148 53 E CA -0.444 55.851 56.400 -0.176 0.000 0.898 53 E CB 3.690 33.284 29.700 -0.176 0.000 1.708 53 E HN -0.388 7.824 8.360 -0.247 0.000 0.473 54 E N -1.881 118.256 120.200 -0.104 0.000 2.531 54 E HA 0.191 4.557 4.350 0.027 0.000 0.323 54 E C -1.909 174.730 176.600 0.065 0.000 0.908 54 E CA 0.501 56.900 56.400 -0.002 0.000 0.792 54 E CB 1.760 31.459 29.700 -0.001 0.000 1.360 54 E HN 0.019 8.324 8.360 -0.091 0.000 0.394 55 T N 2.579 117.249 114.554 0.193 0.000 3.374 55 T HA 0.289 4.684 4.350 0.075 0.000 0.267 55 T C -0.521 174.254 174.700 0.124 0.000 0.996 55 T CA 0.073 62.258 62.100 0.143 0.000 0.977 55 T CB 0.852 69.817 68.868 0.160 0.000 1.149 55 T HN 0.103 8.582 8.240 0.397 0.000 0.517 56 A N 0.073 122.950 122.820 0.096 0.000 4.284 56 A HA -0.326 4.011 4.320 0.027 0.000 0.264 56 A C -0.673 176.900 177.584 -0.020 0.000 0.856 56 A CA 2.100 54.157 52.037 0.034 0.000 1.165 56 A CB -1.662 17.347 19.000 0.014 0.000 1.059 56 A HN 0.395 8.606 8.150 0.102 0.000 0.803 57 L N -3.654 117.549 121.223 -0.034 0.000 2.607 57 L HA 0.036 4.205 4.340 -0.286 0.000 0.228 57 L C -0.199 176.207 176.870 -0.773 0.000 1.123 57 L CA 0.900 55.520 54.840 -0.366 0.000 0.890 57 L CB 0.320 42.123 42.059 -0.426 0.000 1.103 57 L HN -0.060 8.088 8.230 0.120 0.154 0.468 58 F N -2.587 117.346 119.950 -0.028 0.000 3.043 58 F HA 0.170 4.678 4.527 -0.032 0.000 0.357 58 F C -1.261 174.515 175.800 -0.041 0.000 1.302 58 F CA -1.322 56.657 58.000 -0.036 0.000 1.069 58 F CB 2.324 41.297 39.000 -0.044 0.000 1.539 58 F HN -0.797 7.506 8.300 0.137 0.079 0.505 59 K N -1.337 119.171 120.400 0.179 0.000 2.533 59 K HA 0.426 4.878 4.320 0.040 -0.108 0.272 59 K C -1.696 174.896 176.600 -0.014 0.000 0.985 59 K CA -1.265 55.050 56.287 0.048 0.000 0.876 59 K CB 3.262 35.772 32.500 0.016 0.000 1.452 59 K HN -0.108 8.290 8.250 0.247 0.000 0.439 60 A N -1.013 121.768 122.820 -0.065 0.000 2.280 60 A HA -0.050 4.271 4.320 -0.103 -0.063 0.268 60 A C -0.818 176.616 177.584 -0.250 0.000 1.111 60 A CA -0.170 51.788 52.037 -0.131 0.000 0.814 60 A CB 0.938 19.870 19.000 -0.114 0.000 1.093 60 A HN 0.157 8.264 8.150 -0.048 0.014 0.498 61 K N -0.512 119.719 120.400 -0.281 0.000 2.443 61 K HA 0.307 4.376 4.320 -0.418 0.000 0.252 61 K C -0.894 175.517 176.600 -0.314 0.000 0.933 61 K CA -0.985 55.106 56.287 -0.328 0.000 0.792 61 K CB 2.386 34.770 32.500 -0.194 0.000 1.185 61 K HN -0.162 7.965 8.250 -0.205 0.000 0.425 62 H N 4.608 123.691 119.070 0.022 0.000 2.546 62 H HA 0.196 4.776 4.556 0.040 0.000 0.365 62 H C -0.171 175.193 175.328 0.061 0.000 1.220 62 H CA 0.257 56.330 56.048 0.041 0.000 1.386 62 H CB 1.559 31.348 29.762 0.045 0.000 1.510 62 H HN 0.259 8.263 8.280 -0.460 0.000 0.591 63 I N -0.346 120.358 120.570 0.223 0.000 2.611 63 I HA 0.071 4.377 4.170 0.227 0.000 0.287 63 I C -1.874 174.366 176.117 0.206 0.000 1.184 63 I CA -0.828 60.595 61.300 0.206 0.000 1.054 63 I CB 3.703 41.794 38.000 0.153 0.000 1.257 63 I HN -0.064 8.289 8.210 0.239 0.000 0.435 64 S N 6.622 122.482 115.700 0.267 0.000 2.573 64 S HA -0.024 4.488 4.470 0.071 0.000 0.277 64 S C 0.990 175.620 174.600 0.049 0.000 1.346 64 S CA 0.798 59.052 58.200 0.090 0.000 1.034 64 S CB 0.468 63.619 63.200 -0.081 0.000 0.879 64 S HN 0.639 9.240 8.310 0.485 0.000 0.528 65 A N 4.516 127.342 122.820 0.010 0.000 1.917 65 A HA -0.415 3.927 4.320 0.035 0.000 0.219 65 A C 1.153 178.730 177.584 -0.011 0.000 1.182 65 A CA 3.810 55.853 52.037 0.011 0.000 0.633 65 A CB -0.395 18.604 19.000 -0.002 0.000 0.819 65 A HN 0.653 8.803 8.150 0.000 0.000 0.448 66 A N -2.074 120.700 122.820 -0.077 0.000 1.940 66 A HA -0.319 3.969 4.320 -0.054 0.000 0.219 66 A C 1.876 179.426 177.584 -0.056 0.000 1.176 66 A CA 2.919 54.895 52.037 -0.101 0.000 0.631 66 A CB -0.993 17.894 19.000 -0.188 0.000 0.814 66 A HN 0.151 8.242 8.150 -0.102 -0.002 0.446 67 H N -1.532 117.550 119.070 0.020 0.000 2.421 67 H HA -0.189 4.378 4.556 0.018 0.000 0.298 67 H C 2.380 177.721 175.328 0.021 0.000 1.087 67 H CA 2.113 58.176 56.048 0.024 0.000 1.330 67 H CB -0.383 29.403 29.762 0.040 0.000 1.388 67 H HN -0.882 7.185 8.280 -0.188 0.101 0.526 68 L N -1.413 119.893 121.223 0.139 0.000 2.127 68 L HA -0.276 4.115 4.340 0.085 0.000 0.211 68 L C 1.417 178.314 176.870 0.045 0.000 1.089 68 L CA 2.918 57.806 54.840 0.080 0.000 0.757 68 L CB -0.705 41.389 42.059 0.059 0.000 0.899 68 L HN -0.075 8.106 8.230 0.122 0.123 0.434 69 K N -1.222 119.201 120.400 0.038 0.000 2.057 69 K HA -0.287 4.036 4.320 0.006 0.000 0.207 69 K C 2.408 179.019 176.600 0.018 0.000 1.049 69 K CA 2.866 59.163 56.287 0.017 0.000 0.931 69 K CB -0.581 31.924 32.500 0.009 0.000 0.714 69 K HN -0.567 7.569 8.250 0.042 0.139 0.440 70 I N -0.967 119.630 120.570 0.045 0.000 2.286 70 I HA -0.472 3.710 4.170 0.020 0.000 0.248 70 I C 1.756 177.872 176.117 -0.001 0.000 1.115 70 I CA 3.439 64.759 61.300 0.033 0.000 1.392 70 I CB -0.065 37.978 38.000 0.072 0.000 1.065 70 I HN -0.832 7.320 8.210 0.076 0.104 0.418 71 I N -0.260 120.310 120.570 -0.000 0.000 2.163 71 I HA -0.497 3.820 4.170 -0.059 -0.182 0.243 71 I C 1.671 177.750 176.117 -0.064 0.000 1.085 71 I CA 4.053 65.328 61.300 -0.041 0.000 1.347 71 I CB -0.312 37.671 38.000 -0.030 0.000 1.044 71 I HN -0.733 7.397 8.210 0.028 0.096 0.408 72 A N -1.327 121.462 122.820 -0.051 0.000 1.940 72 A HA -0.414 3.856 4.320 -0.084 0.000 0.219 72 A C 1.840 179.392 177.584 -0.053 0.000 1.176 72 A CA 3.355 55.356 52.037 -0.060 0.000 0.631 72 A CB -0.964 18.011 19.000 -0.042 0.000 0.814 72 A HN -0.557 7.574 8.150 -0.032 0.000 0.446 73 K N -2.796 117.581 120.400 -0.039 0.000 2.057 73 K HA -0.339 3.961 4.320 -0.033 0.000 0.207 73 K C 2.112 178.683 176.600 -0.048 0.000 1.049 73 K CA 3.177 59.442 56.287 -0.036 0.000 0.931 73 K CB -0.226 32.260 32.500 -0.023 0.000 0.714 73 K HN -0.624 7.518 8.250 -0.030 0.090 0.440 74 N N -1.733 116.932 118.700 -0.060 0.000 2.043 74 N HA -0.284 4.416 4.740 -0.066 0.000 0.193 74 N C 1.768 177.229 175.510 -0.081 0.000 1.037 74 N CA 2.425 55.430 53.050 -0.075 0.000 0.851 74 N CB 0.182 38.609 38.487 -0.100 0.000 1.027 74 N HN -0.515 7.741 8.380 -0.057 0.089 0.422 75 L N -4.389 116.777 121.223 -0.095 0.000 2.027 75 L HA -0.129 4.315 4.340 -0.095 -0.161 0.206 75 L C 0.941 177.770 176.870 -0.069 0.000 1.074 75 L CA 2.124 56.907 54.840 -0.096 0.000 0.745 75 L CB -0.092 41.892 42.059 -0.125 0.000 0.898 75 L HN -0.705 7.463 8.230 -0.102 0.000 0.433 76 L N 0.000 121.186 121.223 -0.061 0.000 2.949 76 L HA 0.000 4.315 4.340 -0.041 0.000 0.249 76 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 76 L CB 0.000 42.034 42.059 -0.042 0.000 0.961 76 L HN 0.000 8.191 8.230 -0.066 0.000 0.502