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 2k9q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MELSNELKVE RIRLSLTAKS VAEEMGISRQ QLCNIEQSET APVVVKYIAF DATA SEQUENCE LRSKGVDLNA LFDRIIVNKL EHHHHHH 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 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.301 55.300 0.001 0.000 0.000 1 M CB 0.000 32.600 32.600 0.001 0.000 0.000 2 E N -1.364 118.838 120.200 0.003 0.000 7.415 2 E HA -0.254 4.099 4.350 0.004 0.000 0.435 2 E C -0.344 176.258 176.600 0.004 0.000 0.434 2 E CA 0.056 56.458 56.400 0.004 0.000 0.755 2 E CB -0.001 29.701 29.700 0.003 0.000 0.947 2 E HN -0.278 8.084 8.360 0.003 0.000 0.284 3 L N 3.231 124.457 121.223 0.005 0.000 2.046 3 L HA -0.255 4.087 4.340 0.004 0.000 0.208 3 L C 0.819 177.693 176.870 0.006 0.000 1.077 3 L CA 2.718 57.561 54.840 0.006 0.000 0.747 3 L CB -0.063 42.001 42.059 0.008 0.000 0.896 3 L HN 0.321 8.554 8.230 0.006 0.000 0.432 4 S N -1.389 114.315 115.700 0.006 0.000 2.370 4 S HA -0.417 4.057 4.470 0.007 0.000 0.226 4 S C 1.939 176.542 174.600 0.005 0.000 1.033 4 S CA 4.096 62.300 58.200 0.006 0.000 1.011 4 S CB -1.323 61.881 63.200 0.006 0.000 0.852 4 S HN 0.344 8.658 8.310 0.007 0.000 0.457 5 N N 0.939 119.641 118.700 0.004 0.000 2.120 5 N HA -0.299 4.443 4.740 0.003 0.000 0.188 5 N C 1.895 177.406 175.510 0.003 0.000 1.024 5 N CA 3.087 56.139 53.050 0.003 0.000 0.852 5 N CB -0.176 38.312 38.487 0.002 0.000 1.003 5 N HN -0.022 8.360 8.380 0.004 0.000 0.424 6 E N 0.271 120.472 120.200 0.002 0.000 2.106 6 E HA -0.277 4.073 4.350 0.001 0.000 0.192 6 E C 2.335 178.937 176.600 0.002 0.000 0.984 6 E CA 2.783 59.183 56.400 0.001 0.000 0.806 6 E CB -0.232 29.469 29.700 0.000 0.000 0.750 6 E HN -0.710 7.652 8.360 0.003 0.000 0.458 7 L N 0.159 121.384 121.223 0.004 0.000 2.046 7 L HA -0.354 3.988 4.340 0.004 0.000 0.208 7 L C 1.630 178.503 176.870 0.005 0.000 1.077 7 L CA 3.384 58.227 54.840 0.005 0.000 0.747 7 L CB -0.103 41.960 42.059 0.007 0.000 0.896 7 L HN -0.093 8.043 8.230 0.004 0.096 0.432 8 K N -1.260 119.143 120.400 0.004 0.000 2.097 8 K HA -0.388 3.935 4.320 0.004 0.000 0.205 8 K C 2.448 179.050 176.600 0.003 0.000 1.050 8 K CA 3.742 60.031 56.287 0.004 0.000 0.938 8 K CB -0.183 32.319 32.500 0.004 0.000 0.718 8 K HN -0.688 7.565 8.250 0.004 0.000 0.442 9 V N 0.627 120.542 119.914 0.002 0.000 2.287 9 V HA -0.580 3.541 4.120 0.001 0.000 0.248 9 V C 1.967 178.061 176.094 0.001 0.000 1.053 9 V CA 4.715 67.015 62.300 0.001 0.000 1.027 9 V CB -0.279 31.544 31.823 0.001 0.000 0.646 9 V HN -0.362 7.756 8.190 0.002 0.073 0.447 10 E N -1.512 118.689 120.200 0.001 0.000 2.110 10 E HA -0.356 3.994 4.350 0.000 0.000 0.193 10 E C 2.362 178.963 176.600 0.002 0.000 0.988 10 E CA 3.380 59.781 56.400 0.001 0.000 0.804 10 E CB -0.625 29.076 29.700 0.001 0.000 0.745 10 E HN -0.329 8.032 8.360 0.001 0.000 0.458 11 R N -0.053 120.449 120.500 0.003 0.000 2.073 11 R HA -0.264 4.079 4.340 0.005 0.000 0.234 11 R C 2.598 178.900 176.300 0.003 0.000 1.134 11 R CA 3.322 59.424 56.100 0.004 0.000 0.952 11 R CB -0.095 30.208 30.300 0.005 0.000 0.850 11 R HN -0.464 7.725 8.270 0.003 0.083 0.433 12 I N -1.247 119.324 120.570 0.003 0.000 2.252 12 I HA -0.347 3.824 4.170 0.002 0.000 0.245 12 I C 1.911 178.029 176.117 0.002 0.000 1.102 12 I CA 3.506 64.807 61.300 0.002 0.000 1.385 12 I CB -0.026 37.975 38.000 0.002 0.000 1.064 12 I HN 0.177 8.388 8.210 0.003 0.000 0.414 13 R N -1.360 119.141 120.500 0.001 0.000 2.081 13 R HA -0.243 4.098 4.340 0.000 0.000 0.235 13 R C 1.820 178.121 176.300 0.001 0.000 1.131 13 R CA 2.984 59.085 56.100 0.001 0.000 0.960 13 R CB 0.397 30.697 30.300 -0.000 0.000 0.856 13 R HN -0.090 8.181 8.270 0.001 0.000 0.436 14 L N -3.734 117.490 121.223 0.001 0.000 2.558 14 L HA 0.038 4.378 4.340 0.001 0.000 0.225 14 L C -0.860 176.011 176.870 0.002 0.000 1.128 14 L CA 0.134 54.975 54.840 0.002 0.000 0.868 14 L CB 0.068 42.128 42.059 0.003 0.000 1.006 14 L HN -0.132 8.099 8.230 0.002 0.000 0.454 15 S N -3.654 112.048 115.700 0.002 0.000 3.491 15 S HA -0.389 4.109 4.470 0.002 -0.026 0.371 15 S C -0.058 174.544 174.600 0.003 0.000 0.980 15 S CA 0.770 58.971 58.200 0.002 0.000 1.204 15 S CB -2.443 60.759 63.200 0.002 0.000 0.915 15 S HN -0.396 7.784 8.310 0.002 0.131 0.482 16 L N -3.244 117.982 121.223 0.004 0.000 2.453 16 L HA 0.279 4.621 4.340 0.004 0.000 0.261 16 L C -0.033 176.839 176.870 0.004 0.000 1.179 16 L CA -0.405 54.438 54.840 0.004 0.000 0.813 16 L CB 0.672 42.734 42.059 0.006 0.000 1.110 16 L HN -0.663 7.569 8.230 0.004 0.000 0.466 17 T N -4.584 109.973 114.554 0.004 0.000 2.794 17 T HA 0.166 4.518 4.350 0.004 0.000 0.280 17 T C 0.342 175.045 174.700 0.005 0.000 0.987 17 T CA -1.324 60.779 62.100 0.004 0.000 0.993 17 T CB 1.882 70.752 68.868 0.004 0.000 0.939 17 T HN -0.137 8.106 8.240 0.005 0.000 0.449 18 A N 5.979 128.802 122.820 0.005 0.000 2.067 18 A HA -0.247 4.077 4.320 0.007 0.000 0.219 18 A C 1.931 179.518 177.584 0.005 0.000 1.158 18 A CA 2.936 54.977 52.037 0.005 0.000 0.661 18 A CB -0.318 18.685 19.000 0.005 0.000 0.801 18 A HN 0.803 8.956 8.150 0.004 0.000 0.452 19 K N -2.611 117.791 120.400 0.004 0.000 2.026 19 K HA -0.336 3.986 4.320 0.003 0.000 0.208 19 K C 2.304 178.906 176.600 0.004 0.000 1.048 19 K CA 3.582 59.872 56.287 0.004 0.000 0.929 19 K CB -0.421 32.081 32.500 0.003 0.000 0.713 19 K HN 0.299 8.514 8.250 0.004 0.037 0.439 20 S N -0.994 114.708 115.700 0.004 0.000 2.371 20 S HA -0.176 4.296 4.470 0.004 0.000 0.224 20 S C 1.683 176.286 174.600 0.006 0.000 1.029 20 S CA 2.665 60.868 58.200 0.005 0.000 0.978 20 S CB -0.327 62.876 63.200 0.005 0.000 0.833 20 S HN -0.722 7.591 8.310 0.004 0.000 0.466 21 V N 1.981 121.899 119.914 0.007 0.000 2.295 21 V HA -0.548 3.578 4.120 0.010 0.000 0.246 21 V C 1.317 177.416 176.094 0.008 0.000 1.049 21 V CA 4.739 67.044 62.300 0.009 0.000 1.024 21 V CB -0.218 31.611 31.823 0.010 0.000 0.648 21 V HN -0.581 7.613 8.190 0.007 0.000 0.447 22 A N -1.281 121.543 122.820 0.007 0.000 1.930 22 A HA -0.365 3.959 4.320 0.006 0.000 0.217 22 A C 2.067 179.654 177.584 0.004 0.000 1.175 22 A CA 3.531 55.572 52.037 0.006 0.000 0.627 22 A CB -0.831 18.172 19.000 0.005 0.000 0.815 22 A HN 0.365 8.411 8.150 0.006 0.107 0.443 23 E N -2.117 118.085 120.200 0.004 0.000 2.072 23 E HA -0.326 4.025 4.350 0.002 0.000 0.191 23 E C 2.669 179.271 176.600 0.003 0.000 0.985 23 E CA 2.710 59.112 56.400 0.003 0.000 0.801 23 E CB -0.245 29.456 29.700 0.003 0.000 0.750 23 E HN -0.542 7.821 8.360 0.004 0.000 0.452 24 E N -1.403 118.800 120.200 0.004 0.000 2.072 24 E HA -0.219 4.133 4.350 0.003 0.000 0.190 24 E C 2.477 179.080 176.600 0.005 0.000 0.982 24 E CA 1.780 58.182 56.400 0.005 0.000 0.803 24 E CB 0.201 29.905 29.700 0.007 0.000 0.755 24 E HN -0.188 8.175 8.360 0.005 0.000 0.453 25 M N -3.262 116.341 119.600 0.006 0.000 2.175 25 M HA -0.201 4.284 4.480 0.008 0.000 0.264 25 M C 1.521 177.823 176.300 0.003 0.000 1.063 25 M CA 0.929 56.233 55.300 0.007 0.000 1.119 25 M CB 0.607 33.213 32.600 0.010 0.000 1.377 25 M HN 0.297 8.472 8.290 0.007 0.119 0.415 26 G N -0.789 108.012 108.800 0.002 0.000 2.142 26 G HA2 -0.320 3.640 3.960 0.000 0.000 0.225 26 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.225 26 G C -0.798 174.102 174.900 0.000 0.000 1.015 26 G CA 0.081 45.181 45.100 0.000 0.000 0.716 26 G HN 0.045 8.224 8.290 0.003 0.113 0.508 27 I N -6.380 114.191 120.570 0.002 0.000 3.108 27 I HA 0.391 4.561 4.170 0.001 0.000 0.312 27 I C -1.782 174.336 176.117 0.003 0.000 1.095 27 I CA -2.462 58.839 61.300 0.002 0.000 1.000 27 I CB 3.013 41.015 38.000 0.004 0.000 1.229 27 I HN -0.864 7.348 8.210 0.003 0.000 0.454 28 S N 0.851 116.553 115.700 0.002 0.000 2.572 28 S HA -0.012 4.459 4.470 0.002 0.000 0.279 28 S C 1.522 176.124 174.600 0.003 0.000 1.341 28 S CA -0.948 57.253 58.200 0.002 0.000 1.043 28 S CB 1.370 64.572 63.200 0.002 0.000 0.887 28 S HN -0.052 8.521 8.310 0.002 -0.261 0.516 29 R N 4.158 124.660 120.500 0.003 0.000 2.096 29 R HA -0.348 3.995 4.340 0.004 0.000 0.235 29 R C 2.166 178.468 176.300 0.004 0.000 1.127 29 R CA 3.254 59.357 56.100 0.004 0.000 0.968 29 R CB -0.168 30.134 30.300 0.003 0.000 0.861 29 R HN 0.593 8.864 8.270 0.003 0.000 0.440 30 Q N -0.180 119.622 119.800 0.003 0.000 2.096 30 Q HA -0.258 4.084 4.340 0.003 0.000 0.204 30 Q C 2.373 178.375 176.000 0.004 0.000 0.982 30 Q CA 3.151 58.956 55.803 0.003 0.000 0.850 30 Q CB -0.489 28.251 28.738 0.003 0.000 0.901 30 Q HN -0.464 7.795 8.270 0.003 0.012 0.422 31 Q N -1.915 117.888 119.800 0.004 0.000 2.167 31 Q HA -0.280 4.063 4.340 0.005 0.000 0.202 31 Q C 2.421 178.425 176.000 0.007 0.000 0.970 31 Q CA 2.832 58.638 55.803 0.005 0.000 0.855 31 Q CB -0.576 28.165 28.738 0.005 0.000 0.911 31 Q HN 0.193 8.377 8.270 0.004 0.088 0.438 32 L N 0.405 121.632 121.223 0.007 0.000 2.042 32 L HA -0.312 4.034 4.340 0.010 0.000 0.210 32 L C 1.528 178.403 176.870 0.008 0.000 1.076 32 L CA 3.412 58.257 54.840 0.008 0.000 0.749 32 L CB -0.156 41.908 42.059 0.008 0.000 0.893 32 L HN -0.540 7.579 8.230 0.006 0.114 0.432 33 C N -2.636 116.668 119.300 0.006 0.000 2.425 33 C HA -0.223 4.452 4.460 0.006 -0.211 0.277 33 C C 2.111 177.105 174.990 0.006 0.000 1.280 33 C CA 2.471 61.493 59.018 0.006 0.000 1.744 33 C CB -1.797 25.946 27.740 0.005 0.000 1.989 33 C HN -0.333 7.897 8.230 0.006 0.003 0.491 34 N N 0.892 119.596 118.700 0.006 0.000 2.309 34 N HA -0.216 4.528 4.740 0.006 0.000 0.182 34 N C 1.198 176.713 175.510 0.008 0.000 1.018 34 N CA 2.757 55.811 53.050 0.007 0.000 0.876 34 N CB -0.106 38.384 38.487 0.006 0.000 0.972 34 N HN -0.812 7.465 8.380 0.006 0.106 0.434 35 I N -2.215 118.360 120.570 0.010 0.000 2.226 35 I HA -0.447 3.731 4.170 0.013 0.000 0.245 35 I C 2.116 178.240 176.117 0.013 0.000 1.100 35 I CA 3.380 64.687 61.300 0.013 0.000 1.374 35 I CB 0.277 38.286 38.000 0.015 0.000 1.057 35 I HN -0.195 7.894 8.210 0.009 0.127 0.413 36 E N -1.308 118.899 120.200 0.011 0.000 2.106 36 E HA -0.285 4.072 4.350 0.011 0.000 0.192 36 E C 0.833 177.439 176.600 0.009 0.000 0.984 36 E CA 2.338 58.744 56.400 0.010 0.000 0.806 36 E CB -0.542 29.164 29.700 0.009 0.000 0.750 36 E HN -0.735 7.631 8.360 0.010 0.000 0.458 37 Q N -1.902 117.903 119.800 0.008 0.000 2.280 37 Q HA 0.071 4.415 4.340 0.006 0.000 0.202 37 Q C 0.998 177.002 176.000 0.007 0.000 0.903 37 Q CA -0.441 55.366 55.803 0.007 0.000 0.948 37 Q CB 0.403 29.145 28.738 0.006 0.000 1.058 37 Q HN -0.630 7.555 8.270 0.008 0.090 0.493 38 S N -1.085 114.620 115.700 0.009 0.000 3.054 38 S HA -0.184 4.291 4.470 0.008 0.000 0.243 38 S C -0.337 174.268 174.600 0.009 0.000 1.013 38 S CA 0.244 58.450 58.200 0.009 0.000 1.119 38 S CB -0.922 62.285 63.200 0.012 0.000 0.838 38 S HN -0.412 7.687 8.310 0.010 0.217 0.505 39 E N -0.126 120.078 120.200 0.008 0.000 3.869 39 E HA -0.572 3.782 4.350 0.006 0.000 0.266 39 E C -0.311 176.295 176.600 0.009 0.000 1.286 39 E CA 2.688 59.093 56.400 0.007 0.000 2.002 39 E CB -1.308 28.396 29.700 0.006 0.000 1.775 39 E HN 0.529 8.737 8.360 0.007 0.156 0.302 40 T N -0.739 113.821 114.554 0.010 0.000 2.887 40 T HA 0.144 4.501 4.350 0.012 0.000 0.292 40 T C -1.508 173.201 174.700 0.016 0.000 1.087 40 T CA -1.820 60.288 62.100 0.012 0.000 1.009 40 T CB 1.482 70.357 68.868 0.011 0.000 1.203 40 T HN -0.215 8.025 8.240 0.010 0.005 0.518 41 A N 1.667 124.499 122.820 0.020 0.000 2.332 41 A HA 0.285 4.621 4.320 0.026 0.000 0.258 41 A C -1.721 175.879 177.584 0.028 0.000 1.087 41 A CA -1.582 50.471 52.037 0.026 0.000 0.802 41 A CB -0.800 18.219 19.000 0.031 0.000 1.042 41 A HN 0.167 8.328 8.150 0.019 0.000 0.489 42 P HA 0.178 4.611 4.420 0.022 0.000 0.274 42 P C 0.717 178.042 177.300 0.040 0.000 1.246 42 P CA -0.959 62.159 63.100 0.029 0.000 0.795 42 P CB 0.767 32.484 31.700 0.027 0.000 1.006 43 V N -3.497 116.438 119.914 0.035 0.000 2.828 43 V HA -0.376 3.776 4.120 0.052 0.000 0.260 43 V C 1.069 177.218 176.094 0.090 0.000 1.101 43 V CA 2.845 65.176 62.300 0.051 0.000 1.123 43 V CB -0.663 31.179 31.823 0.032 0.000 0.704 43 V HN 0.223 8.426 8.190 0.023 0.000 0.493 44 V N 0.928 120.886 119.914 0.073 0.000 2.332 44 V HA -0.447 3.733 4.120 0.101 0.000 0.248 44 V C 1.829 178.021 176.094 0.164 0.000 1.055 44 V CA 4.005 66.367 62.300 0.103 0.000 1.038 44 V CB -0.642 31.218 31.823 0.063 0.000 0.651 44 V HN -0.193 7.971 8.190 0.047 0.055 0.450 45 V N -0.474 119.513 119.914 0.122 0.000 2.343 45 V HA -0.618 3.582 4.120 0.133 0.000 0.247 45 V C 1.676 177.840 176.094 0.115 0.000 1.051 45 V CA 4.526 66.894 62.300 0.114 0.000 1.036 45 V CB -0.445 31.424 31.823 0.076 0.000 0.654 45 V HN -0.584 7.662 8.190 0.093 0.000 0.451 46 K N -0.533 119.932 120.400 0.108 0.000 2.057 46 K HA -0.409 3.957 4.320 0.077 0.000 0.207 46 K C 2.239 178.922 176.600 0.138 0.000 1.049 46 K CA 3.331 59.677 56.287 0.098 0.000 0.931 46 K CB -0.291 32.252 32.500 0.072 0.000 0.714 46 K HN -0.802 7.439 8.250 0.097 0.068 0.440 47 Y N 0.935 121.269 120.300 0.057 0.000 2.165 47 Y HA -0.416 4.174 4.550 0.067 0.000 0.286 47 Y C 1.714 177.700 175.900 0.143 0.000 1.155 47 Y CA 3.672 61.821 58.100 0.082 0.000 1.164 47 Y CB 0.104 38.594 38.460 0.050 0.000 0.978 47 Y HN 0.090 8.346 8.280 0.266 0.184 0.513 48 I N -1.575 119.140 120.570 0.242 0.000 2.226 48 I HA -0.679 3.600 4.170 0.182 0.000 0.245 48 I C 1.545 177.685 176.117 0.040 0.000 1.100 48 I CA 3.897 65.290 61.300 0.154 0.000 1.374 48 I CB -0.369 37.735 38.000 0.173 0.000 1.057 48 I HN -0.203 8.095 8.210 0.291 0.087 0.413 49 A N 0.146 122.995 122.820 0.047 0.000 1.940 49 A HA -0.310 4.001 4.320 -0.014 0.000 0.219 49 A C 1.799 179.393 177.584 0.017 0.000 1.176 49 A CA 3.127 55.176 52.037 0.019 0.000 0.631 49 A CB -1.087 17.936 19.000 0.039 0.000 0.814 49 A HN -0.299 7.821 8.150 0.078 0.076 0.446 50 F N -0.077 119.779 119.950 -0.157 0.000 2.102 50 F HA -0.327 4.120 4.527 -0.134 0.000 0.298 50 F C 2.092 177.770 175.800 -0.204 0.000 1.105 50 F CA 3.640 61.521 58.000 -0.200 0.000 1.239 50 F CB 0.293 39.105 39.000 -0.314 0.000 0.991 50 F HN -0.430 7.835 8.300 0.125 0.109 0.474 51 L N -1.560 119.557 121.223 -0.177 0.000 2.093 51 L HA -0.367 3.832 4.340 -0.236 0.000 0.208 51 L C 2.120 178.902 176.870 -0.147 0.000 1.085 51 L CA 2.888 57.619 54.840 -0.182 0.000 0.755 51 L CB -1.206 40.800 42.059 -0.089 0.000 0.904 51 L HN -0.440 7.698 8.230 -0.153 0.000 0.435 52 R N -0.055 120.383 120.500 -0.103 0.000 2.081 52 R HA -0.339 3.959 4.340 -0.070 0.000 0.235 52 R C 2.857 179.087 176.300 -0.117 0.000 1.131 52 R CA 3.257 59.305 56.100 -0.087 0.000 0.960 52 R CB -0.258 30.000 30.300 -0.069 0.000 0.856 52 R HN 0.464 8.621 8.270 -0.080 0.065 0.436 53 S N -0.646 114.962 115.700 -0.154 0.000 2.440 53 S HA -0.146 4.253 4.470 -0.119 0.000 0.238 53 S C 0.672 175.155 174.600 -0.195 0.000 1.010 53 S CA 2.487 60.586 58.200 -0.170 0.000 0.972 53 S CB -0.355 62.718 63.200 -0.212 0.000 0.774 53 S HN 0.183 8.288 8.310 -0.155 0.112 0.501 54 K N -1.301 118.964 120.400 -0.225 0.000 2.417 54 K HA 0.012 4.219 4.320 -0.189 0.000 0.196 54 K C -0.090 176.439 176.600 -0.118 0.000 1.023 54 K CA -0.407 55.766 56.287 -0.191 0.000 1.122 54 K CB 0.245 32.611 32.500 -0.223 0.000 0.850 54 K HN -0.744 7.181 8.250 -0.240 0.181 0.521 55 G N -0.894 107.847 108.800 -0.099 0.000 2.136 55 G HA2 -0.407 3.517 3.960 -0.060 0.000 0.242 55 G HA3 -0.407 3.517 3.960 -0.059 0.000 0.242 55 G C -0.341 174.529 174.900 -0.050 0.000 0.989 55 G CA 0.342 45.403 45.100 -0.065 0.000 0.682 55 G HN 0.079 8.093 8.290 -0.110 0.209 0.522 56 V N 0.239 120.120 119.914 -0.055 0.000 2.585 56 V HA -0.158 3.950 4.120 -0.020 0.000 0.296 56 V C 0.424 176.512 176.094 -0.009 0.000 1.035 56 V CA 0.478 62.762 62.300 -0.027 0.000 1.084 56 V CB 0.608 32.417 31.823 -0.023 0.000 0.953 56 V HN -0.814 7.296 8.190 -0.077 0.034 0.483 57 D N 8.321 128.725 120.400 0.008 0.000 2.606 57 D HA -0.132 4.512 4.640 0.007 0.000 0.234 57 D C 0.354 176.678 176.300 0.039 0.000 1.140 57 D CA 1.117 55.128 54.000 0.019 0.000 1.182 57 D CB -1.807 39.011 40.800 0.031 0.000 1.130 57 D HN 0.408 8.784 8.370 0.010 0.000 0.485 58 L N 2.623 123.857 121.223 0.018 0.000 2.046 58 L HA -0.326 4.075 4.340 0.102 0.000 0.208 58 L C 0.210 177.106 176.870 0.044 0.000 1.077 58 L CA 3.330 58.189 54.840 0.032 0.000 0.747 58 L CB 0.056 42.079 42.059 -0.060 0.000 0.896 58 L HN 0.477 8.661 8.230 -0.008 0.041 0.432 59 N N -0.907 117.791 118.700 -0.003 0.000 2.104 59 N HA -0.382 4.349 4.740 -0.016 0.000 0.190 59 N C 1.709 177.272 175.510 0.088 0.000 1.024 59 N CA 3.043 56.103 53.050 0.016 0.000 0.853 59 N CB -1.143 37.339 38.487 -0.008 0.000 1.008 59 N HN 0.284 8.650 8.380 -0.022 0.000 0.424 60 A N -1.229 121.636 122.820 0.074 0.000 1.930 60 A HA -0.132 4.227 4.320 0.064 0.000 0.217 60 A C 2.021 179.671 177.584 0.111 0.000 1.175 60 A CA 2.495 54.578 52.037 0.076 0.000 0.627 60 A CB -0.841 18.193 19.000 0.057 0.000 0.815 60 A HN -0.053 8.129 8.150 0.053 0.000 0.443 61 L N -1.048 120.267 121.223 0.153 0.000 2.017 61 L HA -0.316 4.088 4.340 0.106 0.000 0.208 61 L C 1.878 178.870 176.870 0.204 0.000 1.073 61 L CA 3.016 57.961 54.840 0.176 0.000 0.745 61 L CB -0.327 41.873 42.059 0.234 0.000 0.894 61 L HN -0.420 7.798 8.230 0.144 0.098 0.432 62 F N -2.453 117.506 119.950 0.015 0.000 2.259 62 F HA -0.330 4.205 4.527 0.015 0.000 0.298 62 F C 2.120 177.923 175.800 0.006 0.000 1.088 62 F CA 3.165 61.172 58.000 0.012 0.000 1.358 62 F CB -0.618 38.389 39.000 0.012 0.000 1.040 62 F HN -0.095 8.536 8.300 0.552 0.000 0.505 63 D N -0.558 119.950 120.400 0.181 0.000 2.117 63 D HA -0.331 4.361 4.640 0.087 0.000 0.197 63 D C 2.275 178.600 176.300 0.042 0.000 0.987 63 D CA 3.400 57.453 54.000 0.089 0.000 0.829 63 D CB 0.174 41.013 40.800 0.064 0.000 0.961 63 D HN 0.084 8.483 8.370 0.206 0.095 0.460 64 R N -2.700 117.822 120.500 0.035 0.000 2.096 64 R HA -0.252 4.091 4.340 0.004 0.000 0.235 64 R C 1.798 178.087 176.300 -0.019 0.000 1.127 64 R CA 1.814 57.918 56.100 0.006 0.000 0.968 64 R CB -0.286 30.021 30.300 0.011 0.000 0.861 64 R HN -0.467 7.833 8.270 0.058 0.006 0.440 65 I N -3.290 117.251 120.570 -0.048 0.000 2.226 65 I HA -0.326 3.797 4.170 -0.078 0.000 0.245 65 I C 0.939 177.022 176.117 -0.056 0.000 1.100 65 I CA 2.599 63.846 61.300 -0.088 0.000 1.374 65 I CB 0.501 38.382 38.000 -0.198 0.000 1.057 65 I HN -0.847 7.249 8.210 -0.045 0.086 0.413 66 I N -3.518 117.034 120.570 -0.030 0.000 2.575 66 I HA -0.042 4.116 4.170 -0.020 0.000 0.285 66 I C 0.002 176.113 176.117 -0.011 0.000 1.085 66 I CA -0.316 60.976 61.300 -0.012 0.000 1.403 66 I CB 0.288 38.296 38.000 0.013 0.000 1.409 66 I HN -0.742 7.457 8.210 -0.018 0.000 0.557 67 V N 3.839 123.746 119.914 -0.012 0.000 4.052 67 V HA -0.324 3.787 4.120 -0.014 0.000 0.299 67 V C 0.380 176.467 176.094 -0.013 0.000 1.079 67 V CA 1.956 64.249 62.300 -0.012 0.000 1.167 67 V CB 0.925 32.742 31.823 -0.010 0.000 1.153 67 V HN -0.099 8.084 8.190 -0.011 0.000 0.479 68 N N -1.114 117.576 118.700 -0.017 0.000 2.758 68 N HA -0.321 4.403 4.740 -0.027 0.000 0.248 68 N C -1.309 174.183 175.510 -0.029 0.000 1.076 68 N CA 0.837 53.873 53.050 -0.023 0.000 0.696 68 N CB -0.930 37.546 38.487 -0.019 0.000 0.979 68 N HN 0.294 8.665 8.380 -0.016 0.000 0.550 69 K N -3.074 117.308 120.400 -0.029 0.000 2.397 69 K HA -0.158 4.150 4.320 -0.021 0.000 0.265 69 K C 0.629 177.196 176.600 -0.054 0.000 0.982 69 K CA 0.362 56.630 56.287 -0.031 0.000 0.931 69 K CB 0.441 32.925 32.500 -0.026 0.000 0.943 69 K HN -0.418 7.816 8.250 -0.026 0.000 0.501 70 L N 1.212 122.404 121.223 -0.052 0.000 2.456 70 L HA -0.053 4.231 4.340 -0.092 0.000 0.272 70 L C 0.474 177.267 176.870 -0.129 0.000 1.189 70 L CA 0.513 55.305 54.840 -0.081 0.000 0.846 70 L CB -0.089 41.937 42.059 -0.055 0.000 1.111 70 L HN 0.393 8.604 8.230 -0.032 0.000 0.475 71 E N 2.384 122.463 120.200 -0.201 0.000 3.262 71 E HA 0.077 4.164 4.350 -0.438 0.000 0.257 71 E C -0.811 175.561 176.600 -0.379 0.000 1.195 71 E CA -0.811 55.344 56.400 -0.409 0.000 1.160 71 E CB 1.207 30.637 29.700 -0.450 0.000 1.416 71 E HN -0.005 8.247 8.360 -0.181 0.000 0.630 72 H N -0.191 118.863 119.070 -0.026 0.000 2.742 72 H HA 0.151 4.700 4.556 -0.011 0.000 0.302 72 H C -0.499 174.648 175.328 -0.302 0.000 1.069 72 H CA -0.201 55.818 56.048 -0.048 0.000 1.446 72 H CB 0.212 30.019 29.762 0.075 0.000 1.462 72 H HN 0.230 7.489 8.280 -1.701 0.000 0.499 73 H N 5.018 123.898 119.070 -0.317 0.000 2.539 73 H HA -0.060 4.087 4.556 -0.681 0.000 0.269 73 H C -0.672 174.213 175.328 -0.738 0.000 0.980 73 H CA -0.588 55.139 56.048 -0.535 0.000 1.152 73 H CB 0.405 30.062 29.762 -0.174 0.000 1.407 73 H HN 0.560 8.866 8.280 0.043 0.000 0.564 74 H N -7.015 111.981 119.070 -0.124 0.000 3.211 74 H HA -0.351 4.099 4.556 -0.177 0.000 0.240 74 H C -1.797 173.227 175.328 -0.506 0.000 1.148 74 H CA 1.561 57.425 56.048 -0.306 0.000 1.160 74 H CB -2.971 26.577 29.762 -0.357 0.000 1.232 74 H HN 0.241 8.365 8.280 -0.135 0.075 0.321 75 H N -2.116 116.813 119.070 -0.236 0.000 2.466 75 H HA 0.246 4.546 4.556 -0.425 0.000 0.338 75 H C -0.120 175.045 175.328 -0.272 0.000 1.091 75 H CA -1.329 54.524 56.048 -0.324 0.000 1.207 75 H CB 1.688 31.278 29.762 -0.287 0.000 1.466 75 H HN -0.291 7.818 8.280 -0.182 0.062 0.493 76 H N 3.793 122.798 119.070 -0.108 0.000 2.524 76 H HA -0.136 4.125 4.556 -0.493 0.000 0.301 76 H C 0.213 175.141 175.328 -0.668 0.000 1.033 76 H CA 1.267 56.985 56.048 -0.550 0.000 1.179 76 H CB 0.639 30.024 29.762 -0.628 0.000 1.446 76 H HN 0.541 8.523 8.280 -0.497 0.000 0.617 77 H N 0.000 119.195 119.070 0.208 0.000 0.000 77 H HA 0.000 4.610 4.556 0.090 0.000 0.000 77 H CA 0.000 56.113 56.048 0.109 0.000 0.000 77 H CB 0.000 29.819 29.762 0.095 0.000 0.000 77 H HN 0.000 8.239 8.280 -0.069 0.000 0.000