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 1ajy_1_A DATA FIRST_RESID 30 DATA SEQUENCE MSVACLSCRK RHIKCPGGNP CQKCVTSNAI CEYLEPSKKI VVSTKYLQQL DATA SEQUENCE QKDLNDKTEE NNRLKALLLE R 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 30 M HA 0.000 4.451 4.480 -0.048 0.000 0.000 30 M C 0.000 176.264 176.300 -0.060 0.000 0.000 30 M CA 0.000 55.270 55.300 -0.050 0.000 0.000 30 M CB 0.000 32.567 32.600 -0.055 0.000 0.000 31 S N 2.491 118.146 115.700 -0.074 0.000 2.441 31 S HA 0.208 4.628 4.470 -0.083 0.000 0.187 31 S C -1.576 172.961 174.600 -0.106 0.000 0.917 31 S CA 0.442 58.592 58.200 -0.083 0.000 1.078 31 S CB 0.271 63.431 63.200 -0.067 0.000 1.379 31 S HN 0.149 8.413 8.310 -0.076 0.000 0.399 32 V N 3.908 123.728 119.914 -0.157 0.000 2.775 32 V HA 0.020 4.048 4.120 -0.154 0.000 0.299 32 V C -1.165 174.818 176.094 -0.185 0.000 1.062 32 V CA -0.103 62.065 62.300 -0.219 0.000 1.063 32 V CB 0.926 32.511 31.823 -0.396 0.000 0.994 32 V HN -0.145 7.944 8.190 -0.168 0.000 0.483 33 A N 3.444 126.225 122.820 -0.065 0.000 2.515 33 A HA 0.242 4.638 4.320 0.127 0.000 0.296 33 A C -1.211 176.577 177.584 0.340 0.000 1.094 33 A CA -1.274 50.829 52.037 0.110 0.000 0.718 33 A CB 2.478 21.506 19.000 0.045 0.000 1.307 33 A HN -0.226 7.895 8.150 -0.049 0.000 0.408 34 C N -1.428 118.101 119.300 0.381 0.000 2.776 34 C HA 0.289 5.117 4.460 0.195 -0.251 0.300 34 C C 2.044 177.103 174.990 0.113 0.000 1.462 34 C CA 0.183 59.321 59.018 0.200 0.000 2.246 34 C CB 0.496 28.253 27.740 0.027 0.000 2.203 34 C HN 0.304 8.714 8.230 0.300 0.000 0.701 35 L N 0.081 121.329 121.223 0.043 0.000 2.217 35 L HA -0.269 4.106 4.340 0.059 0.000 0.211 35 L C 2.137 179.029 176.870 0.037 0.000 1.107 35 L CA 3.103 57.967 54.840 0.040 0.000 0.783 35 L CB -0.069 41.998 42.059 0.012 0.000 0.919 35 L HN 0.473 8.695 8.230 -0.014 0.000 0.442 36 S N -0.623 115.092 115.700 0.025 0.000 2.395 36 S HA -0.224 4.261 4.470 0.025 0.000 0.225 36 S C 1.550 176.177 174.600 0.045 0.000 1.027 36 S CA 3.939 62.155 58.200 0.027 0.000 0.965 36 S CB -0.257 62.950 63.200 0.012 0.000 0.812 36 S HN 0.032 8.327 8.310 0.012 0.022 0.482 37 C N -0.521 118.812 119.300 0.055 0.000 2.481 37 C HA 0.040 4.535 4.460 0.058 0.000 0.275 37 C C 1.719 176.752 174.990 0.071 0.000 1.419 37 C CA 2.165 61.221 59.018 0.062 0.000 1.773 37 C CB -2.138 25.643 27.740 0.069 0.000 1.862 37 C HN 0.249 8.513 8.230 0.056 0.000 0.530 38 R N 1.179 121.725 120.500 0.077 0.000 2.112 38 R HA -0.097 4.283 4.340 0.065 0.000 0.216 38 R C 2.060 178.443 176.300 0.138 0.000 1.080 38 R CA 2.230 58.383 56.100 0.089 0.000 0.996 38 R CB -0.315 30.030 30.300 0.074 0.000 0.902 38 R HN -0.161 7.992 8.270 0.072 0.160 0.449 39 K N -2.349 118.109 120.400 0.097 0.000 2.296 39 K HA -0.049 4.319 4.320 0.080 0.000 0.200 39 K C 1.500 178.148 176.600 0.079 0.000 1.048 39 K CA 2.583 58.917 56.287 0.079 0.000 0.966 39 K CB -0.262 32.264 32.500 0.044 0.000 0.754 39 K HN -0.461 7.833 8.250 0.074 0.000 0.466 40 R N -3.377 117.182 120.500 0.097 0.000 2.468 40 R HA 0.144 4.511 4.340 0.046 0.000 0.280 40 R C -1.440 174.969 176.300 0.182 0.000 0.963 40 R CA -0.856 55.297 56.100 0.087 0.000 1.083 40 R CB -0.038 30.297 30.300 0.058 0.000 1.200 40 R HN -0.773 7.527 8.270 0.096 0.028 0.541 41 H N -1.851 117.227 119.070 0.013 0.000 2.672 41 H HA -0.363 4.201 4.556 0.013 0.000 0.325 41 H C -1.501 173.835 175.328 0.013 0.000 1.158 41 H CA 0.772 56.828 56.048 0.012 0.000 1.134 41 H CB -2.333 27.434 29.762 0.009 0.000 1.553 41 H HN -0.661 7.611 8.280 0.294 0.185 0.419 42 I N -1.519 119.095 120.570 0.073 0.000 2.437 42 I HA 0.147 4.347 4.170 0.049 0.000 0.298 42 I C 0.199 176.323 176.117 0.011 0.000 0.984 42 I CA -0.773 60.553 61.300 0.043 0.000 1.214 42 I CB 1.721 39.749 38.000 0.047 0.000 1.365 42 I HN 0.472 8.588 8.210 0.071 0.137 0.469 43 K N 7.013 127.417 120.400 0.007 0.000 2.199 43 K HA -0.089 4.217 4.320 -0.024 0.000 0.226 43 K C -0.969 175.635 176.600 0.007 0.000 1.237 43 K CA -0.189 56.094 56.287 -0.006 0.000 1.170 43 K CB -1.866 30.632 32.500 -0.004 0.000 1.418 43 K HN 0.256 8.515 8.250 0.015 0.000 0.255 44 C N 4.774 124.084 119.300 0.017 0.000 2.611 44 C HA -0.099 4.391 4.460 0.050 0.000 0.416 44 C C -1.450 173.556 174.990 0.026 0.000 1.366 44 C CA -1.339 57.704 59.018 0.042 0.000 1.761 44 C CB -1.116 26.673 27.740 0.080 0.000 2.619 44 C HN 0.089 8.285 8.230 0.011 0.041 0.606 45 P HA -0.079 4.346 4.420 0.008 0.000 0.212 45 P C -0.735 176.572 177.300 0.011 0.000 1.180 45 P CA 0.924 64.037 63.100 0.020 0.000 0.906 45 P CB 0.832 32.549 31.700 0.029 0.000 0.782 46 G N -1.775 107.051 108.800 0.043 0.000 2.344 46 G HA2 -0.111 3.828 3.960 -0.034 0.000 0.252 46 G HA3 -0.111 3.825 3.960 -0.039 0.000 0.252 46 G C -1.345 173.599 174.900 0.073 0.000 1.415 46 G CA -0.307 44.799 45.100 0.009 0.000 1.224 46 G HN -0.345 7.995 8.290 0.083 0.000 0.616 47 G N 0.217 109.140 108.800 0.205 0.000 2.506 47 G HA2 0.003 4.048 3.960 0.142 0.000 0.292 47 G HA3 0.003 4.078 3.960 0.118 -0.045 0.292 47 G C -3.653 171.407 174.900 0.267 0.000 1.425 47 G CA 0.090 45.300 45.100 0.184 0.000 0.788 47 G HN -0.187 8.325 8.290 0.371 0.000 0.490 48 N N -0.804 117.981 118.700 0.142 0.000 2.609 48 N HA 0.319 5.032 4.740 -0.046 0.000 0.268 48 N C -1.692 173.820 175.510 0.003 0.000 1.106 48 N CA -1.565 51.513 53.050 0.046 0.000 0.823 48 N CB 1.209 39.748 38.487 0.087 0.000 1.263 48 N HN 0.126 8.569 8.380 0.106 0.000 0.533 49 P HA 0.191 4.537 4.420 -0.123 0.000 0.275 49 P C -0.649 176.658 177.300 0.012 0.000 1.270 49 P CA -0.674 62.396 63.100 -0.050 0.000 0.791 49 P CB 1.295 32.968 31.700 -0.046 0.000 1.089 50 C N -2.576 116.737 119.300 0.021 0.000 1.426 50 C HA 0.054 4.522 4.460 0.115 0.061 0.156 50 C C -0.246 174.771 174.990 0.044 0.000 2.993 50 C CA -0.448 58.621 59.018 0.084 0.000 1.872 50 C CB 0.940 28.763 27.740 0.138 0.000 2.433 50 C HN 0.360 8.573 8.230 -0.028 0.000 0.258 51 Q N 0.015 119.841 119.800 0.043 0.000 2.427 51 Q HA 0.019 4.370 4.340 0.020 0.000 0.249 51 Q C 1.472 177.485 176.000 0.022 0.000 0.783 51 Q CA 2.081 57.900 55.803 0.026 0.000 0.978 51 Q CB 1.483 30.237 28.738 0.026 0.000 1.273 51 Q HN 0.352 8.656 8.270 0.057 0.000 0.524 52 K N 0.225 120.642 120.400 0.028 0.000 2.209 52 K HA -0.218 4.113 4.320 0.020 0.000 0.204 52 K C 1.201 177.812 176.600 0.018 0.000 1.048 52 K CA 2.468 58.769 56.287 0.024 0.000 0.940 52 K CB -0.690 31.828 32.500 0.030 0.000 0.729 52 K HN 0.268 8.541 8.250 0.038 0.000 0.451 53 C N -1.302 118.008 119.300 0.016 0.000 2.525 53 C HA 0.060 4.524 4.460 0.007 0.000 0.291 53 C C 1.987 176.977 174.990 -0.001 0.000 1.351 53 C CA 2.925 61.947 59.018 0.005 0.000 1.771 53 C CB -0.694 27.044 27.740 -0.003 0.000 2.177 53 C HN -0.589 7.622 8.230 0.021 0.032 0.510 54 V N 0.656 120.570 119.914 -0.001 0.000 2.469 54 V HA -0.346 3.768 4.120 -0.009 0.000 0.251 54 V C 2.487 178.581 176.094 0.000 0.000 1.064 54 V CA 2.889 65.186 62.300 -0.004 0.000 1.066 54 V CB -1.033 30.789 31.823 -0.001 0.000 0.667 54 V HN 0.018 8.210 8.190 0.003 0.000 0.461 55 T N 0.456 115.013 114.554 0.004 0.000 2.978 55 T HA -0.130 4.223 4.350 0.004 0.000 0.262 55 T C 0.758 175.460 174.700 0.004 0.000 1.063 55 T CA 2.992 65.095 62.100 0.005 0.000 1.140 55 T CB -0.085 68.787 68.868 0.008 0.000 0.886 55 T HN -0.147 8.077 8.240 0.007 0.021 0.470 56 S N 0.331 116.034 115.700 0.004 0.000 2.618 56 S HA 0.153 4.626 4.470 0.004 0.000 0.242 56 S C -1.718 172.882 174.600 0.001 0.000 0.972 56 S CA -0.037 58.166 58.200 0.004 0.000 1.004 56 S CB 0.334 63.538 63.200 0.007 0.000 0.778 56 S HN -0.628 7.580 8.310 0.005 0.106 0.459 57 N N -2.260 116.439 118.700 -0.002 0.000 2.678 57 N HA -0.449 4.287 4.740 -0.007 0.000 0.268 57 N C -1.497 174.009 175.510 -0.007 0.000 1.010 57 N CA 0.915 53.962 53.050 -0.005 0.000 0.784 57 N CB -2.152 36.333 38.487 -0.004 0.000 0.905 57 N HN -0.445 7.826 8.380 -0.001 0.109 0.552 58 A N -0.950 121.865 122.820 -0.009 0.000 2.443 58 A HA 0.305 4.619 4.320 -0.011 0.000 0.278 58 A C -1.751 175.819 177.584 -0.024 0.000 1.252 58 A CA -1.471 50.559 52.037 -0.012 0.000 0.816 58 A CB 3.370 22.366 19.000 -0.006 0.000 1.369 58 A HN -0.018 8.011 8.150 -0.009 0.115 0.446 59 I N -0.865 119.687 120.570 -0.031 0.000 2.353 59 I HA 0.074 4.212 4.170 -0.053 0.000 0.293 59 I C -0.734 175.335 176.117 -0.080 0.000 0.992 59 I CA -0.491 60.778 61.300 -0.052 0.000 1.268 59 I CB 0.868 38.840 38.000 -0.046 0.000 1.387 59 I HN 0.242 8.438 8.210 -0.024 0.000 0.478 60 C N 6.621 125.847 119.300 -0.123 0.000 2.271 60 C HA 0.248 4.598 4.460 -0.184 0.000 0.323 60 C C -1.269 173.488 174.990 -0.389 0.000 1.245 60 C CA -1.059 57.828 59.018 -0.218 0.000 1.548 60 C CB -1.159 26.478 27.740 -0.173 0.000 2.214 60 C HN 0.700 8.864 8.230 -0.111 0.000 0.477 61 E N 2.904 122.813 120.200 -0.486 0.000 2.390 61 E HA 0.109 4.103 4.350 -0.594 0.000 0.277 61 E C -2.371 173.907 176.600 -0.537 0.000 0.939 61 E CA -1.491 54.597 56.400 -0.520 0.000 0.769 61 E CB 2.897 32.470 29.700 -0.211 0.000 1.251 61 E HN 0.253 8.394 8.360 -0.365 0.000 0.450 62 Y N 0.421 120.719 120.300 -0.002 0.000 2.525 62 Y HA 0.250 4.798 4.550 -0.003 0.000 0.365 62 Y C -0.851 175.047 175.900 -0.003 0.000 0.929 62 Y CA -1.561 56.537 58.100 -0.003 0.000 1.196 62 Y CB -0.237 38.221 38.460 -0.004 0.000 1.232 62 Y HN 0.473 8.621 8.280 -0.221 0.000 0.613 63 L N 2.641 123.924 121.223 0.100 0.000 2.301 63 L HA 0.233 4.614 4.340 0.068 0.000 0.278 63 L C -0.533 176.366 176.870 0.050 0.000 1.022 63 L CA 0.043 54.919 54.840 0.060 0.000 0.854 63 L CB 0.201 42.274 42.059 0.023 0.000 1.226 63 L HN -0.331 7.935 8.230 0.059 0.000 0.429 64 E N 4.272 124.502 120.200 0.050 0.000 3.554 64 E HA 0.210 4.577 4.350 0.028 0.000 0.286 64 E C -1.943 174.672 176.600 0.025 0.000 1.173 64 E CA -1.608 54.813 56.400 0.035 0.000 1.117 64 E CB 0.932 30.659 29.700 0.045 0.000 1.323 64 E HN 0.321 8.714 8.360 0.055 0.000 0.394 65 P HA 0.050 4.477 4.420 0.011 0.000 0.300 65 P C -1.197 176.107 177.300 0.007 0.000 1.294 65 P CA -0.411 62.695 63.100 0.011 0.000 0.757 65 P CB 0.767 32.471 31.700 0.007 0.000 1.377 66 S N -2.571 113.130 115.700 0.002 0.000 2.801 66 S HA 0.060 4.531 4.470 0.002 0.000 0.312 66 S C 0.382 174.979 174.600 -0.004 0.000 1.112 66 S CA -0.657 57.543 58.200 0.000 0.000 0.943 66 S CB 0.892 64.092 63.200 -0.000 0.000 1.269 66 S HN -0.347 7.963 8.310 0.001 0.000 0.558 67 K N -1.149 119.248 120.400 -0.005 0.000 11.155 67 K HA -0.396 3.919 4.320 -0.009 0.000 0.529 67 K C -0.950 175.642 176.600 -0.013 0.000 0.388 67 K CA 1.801 58.083 56.287 -0.010 0.000 1.934 67 K CB -0.250 32.243 32.500 -0.012 0.000 0.783 67 K HN 0.283 8.531 8.250 -0.003 0.000 1.245 68 K N -3.565 116.826 120.400 -0.015 0.000 0.828 68 K HA -0.376 3.932 4.320 -0.020 0.000 0.748 68 K C -1.333 175.249 176.600 -0.030 0.000 2.472 68 K CA 0.720 56.995 56.287 -0.019 0.000 1.651 68 K CB -0.157 32.335 32.500 -0.012 0.000 2.739 68 K HN 0.092 8.305 8.250 -0.014 0.030 0.233 69 I N 0.725 121.272 120.570 -0.040 0.000 2.488 69 I HA 0.123 4.254 4.170 -0.066 0.000 0.299 69 I C -0.703 175.386 176.117 -0.046 0.000 0.984 69 I CA -0.529 60.735 61.300 -0.060 0.000 1.250 69 I CB 0.677 38.626 38.000 -0.086 0.000 1.389 69 I HN -0.099 8.090 8.210 -0.035 0.000 0.488 70 V N 10.059 129.944 119.914 -0.048 0.000 2.614 70 V HA 0.271 4.380 4.120 -0.019 0.000 0.281 70 V C -1.176 174.907 176.094 -0.018 0.000 1.031 70 V CA 0.141 62.426 62.300 -0.025 0.000 0.899 70 V CB 0.267 32.082 31.823 -0.014 0.000 1.037 70 V HN 0.295 8.448 8.190 -0.062 0.000 0.456 71 V N 4.360 124.271 119.914 -0.004 0.000 6.196 71 V HA 0.336 4.478 4.120 0.036 0.000 0.082 71 V C -0.863 175.272 176.094 0.069 0.000 0.959 71 V CA -0.314 62.007 62.300 0.035 0.000 0.940 71 V CB 0.550 32.391 31.823 0.030 0.000 1.497 71 V HN -0.012 8.176 8.190 -0.005 0.000 0.665 72 S N 1.994 117.761 115.700 0.112 0.000 2.572 72 S HA 0.223 4.738 4.470 0.076 0.000 0.274 72 S C 0.627 175.304 174.600 0.128 0.000 1.150 72 S CA -0.590 57.681 58.200 0.118 0.000 0.944 72 S CB 1.503 64.791 63.200 0.147 0.000 1.071 72 S HN -0.356 8.027 8.310 0.122 0.000 0.479 73 T N 7.593 122.195 114.554 0.079 0.000 2.788 73 T HA -0.287 4.102 4.350 0.065 0.000 0.268 73 T C 1.154 175.908 174.700 0.091 0.000 1.044 73 T CA 2.466 64.609 62.100 0.070 0.000 1.139 73 T CB 0.075 68.968 68.868 0.042 0.000 0.867 73 T HN 0.622 8.898 8.240 0.059 0.000 0.454 74 K N 0.748 121.195 120.400 0.079 0.000 2.218 74 K HA -0.342 4.003 4.320 0.040 0.000 0.205 74 K C 1.821 178.473 176.600 0.088 0.000 1.046 74 K CA 3.130 59.450 56.287 0.056 0.000 0.933 74 K CB -0.350 32.164 32.500 0.023 0.000 0.728 74 K HN -0.427 7.851 8.250 0.069 0.013 0.454 75 Y N 0.225 120.525 120.300 0.001 0.000 2.145 75 Y HA -0.350 4.201 4.550 0.001 0.000 0.286 75 Y C 1.999 177.900 175.900 0.001 0.000 1.145 75 Y CA 3.098 61.199 58.100 0.001 0.000 1.148 75 Y CB -0.245 38.215 38.460 0.001 0.000 0.981 75 Y HN -0.439 7.831 8.280 0.240 0.155 0.507 76 L N -2.339 119.039 121.223 0.258 0.000 2.012 76 L HA -0.456 3.964 4.340 0.134 0.000 0.210 76 L C 2.710 179.642 176.870 0.104 0.000 1.073 76 L CA 3.041 57.964 54.840 0.138 0.000 0.748 76 L CB -1.270 40.831 42.059 0.071 0.000 0.891 76 L HN -0.466 7.817 8.230 0.224 0.082 0.431 77 Q N -1.629 118.219 119.800 0.080 0.000 2.050 77 Q HA -0.357 4.007 4.340 0.039 0.000 0.202 77 Q C 2.472 178.496 176.000 0.040 0.000 0.980 77 Q CA 3.081 58.912 55.803 0.047 0.000 0.840 77 Q CB -0.585 28.173 28.738 0.034 0.000 0.898 77 Q HN -0.384 7.938 8.270 0.086 0.000 0.424 78 Q N -0.180 119.641 119.800 0.035 0.000 2.197 78 Q HA -0.287 4.048 4.340 -0.009 0.000 0.207 78 Q C 2.833 178.848 176.000 0.025 0.000 0.984 78 Q CA 3.013 58.817 55.803 0.002 0.000 0.869 78 Q CB -0.185 28.516 28.738 -0.061 0.000 0.906 78 Q HN 0.234 8.421 8.270 0.044 0.110 0.426 79 L N -2.363 118.903 121.223 0.073 0.000 2.270 79 L HA -0.094 4.283 4.340 0.062 0.000 0.210 79 L C 2.652 179.552 176.870 0.049 0.000 1.104 79 L CA 2.127 57.013 54.840 0.077 0.000 0.804 79 L CB -0.713 41.425 42.059 0.132 0.000 0.937 79 L HN -0.394 7.788 8.230 0.109 0.114 0.450 80 Q N -0.674 119.153 119.800 0.045 0.000 2.187 80 Q HA -0.311 4.045 4.340 0.028 0.000 0.199 80 Q C 2.521 178.534 176.000 0.021 0.000 0.957 80 Q CA 3.496 59.317 55.803 0.030 0.000 0.857 80 Q CB 0.017 28.772 28.738 0.029 0.000 0.929 80 Q HN 0.033 8.226 8.270 0.054 0.110 0.453 81 K N -0.636 119.775 120.400 0.019 0.000 2.067 81 K HA -0.191 4.135 4.320 0.010 0.000 0.203 81 K C 2.041 178.646 176.600 0.009 0.000 1.048 81 K CA 3.033 59.326 56.287 0.011 0.000 0.954 81 K CB -0.151 32.353 32.500 0.007 0.000 0.737 81 K HN 0.342 8.502 8.250 0.023 0.103 0.444 82 D N 0.115 120.520 120.400 0.009 0.000 2.133 82 D HA -0.305 4.336 4.640 0.002 0.000 0.195 82 D C 1.880 178.186 176.300 0.010 0.000 0.997 82 D CA 3.404 57.408 54.000 0.006 0.000 0.840 82 D CB -0.140 40.664 40.800 0.007 0.000 0.947 82 D HN -0.475 7.901 8.370 0.011 0.000 0.452 83 L N -1.956 119.275 121.223 0.015 0.000 2.046 83 L HA -0.373 3.975 4.340 0.013 0.000 0.208 83 L C 1.598 178.474 176.870 0.010 0.000 1.077 83 L CA 3.012 57.860 54.840 0.014 0.000 0.747 83 L CB -0.091 41.978 42.059 0.018 0.000 0.896 83 L HN -0.621 7.615 8.230 0.019 0.005 0.432 84 N N -1.437 117.269 118.700 0.009 0.000 2.244 84 N HA -0.312 4.432 4.740 0.007 0.000 0.183 84 N C 1.663 177.176 175.510 0.005 0.000 1.016 84 N CA 3.014 56.069 53.050 0.007 0.000 0.866 84 N CB -0.360 38.131 38.487 0.007 0.000 0.980 84 N HN -0.658 7.624 8.380 0.011 0.104 0.430 85 D N -1.189 119.214 120.400 0.005 0.000 2.310 85 D HA -0.131 4.667 4.640 0.002 -0.157 0.212 85 D C 1.701 178.003 176.300 0.003 0.000 0.965 85 D CA 2.707 56.708 54.000 0.003 0.000 0.879 85 D CB -0.186 40.615 40.800 0.001 0.000 0.921 85 D HN 0.233 8.493 8.370 0.005 0.112 0.510 86 K N -2.172 118.230 120.400 0.004 0.000 2.243 86 K HA -0.046 4.276 4.320 0.004 0.000 0.201 86 K C 1.948 178.551 176.600 0.004 0.000 1.051 86 K CA 2.307 58.597 56.287 0.004 0.000 0.970 86 K CB -0.387 32.117 32.500 0.006 0.000 0.755 86 K HN -0.514 7.562 8.250 0.006 0.177 0.465 87 T N 3.202 117.759 114.554 0.004 0.000 2.809 87 T HA -0.185 4.168 4.350 0.004 0.000 0.260 87 T C 1.837 176.539 174.700 0.003 0.000 1.039 87 T CA 4.215 66.318 62.100 0.004 0.000 1.141 87 T CB -0.365 68.506 68.868 0.004 0.000 0.869 87 T HN -0.723 7.377 8.240 0.005 0.143 0.437 88 E N 0.948 121.149 120.200 0.003 0.000 2.110 88 E HA -0.375 3.976 4.350 0.002 0.000 0.193 88 E C 2.378 178.979 176.600 0.002 0.000 0.988 88 E CA 3.239 59.640 56.400 0.002 0.000 0.804 88 E CB -0.151 29.550 29.700 0.002 0.000 0.745 88 E HN 0.188 8.550 8.360 0.003 0.000 0.458 89 E N -0.687 119.514 120.200 0.002 0.000 2.047 89 E HA -0.267 4.084 4.350 0.001 0.000 0.191 89 E C 2.371 178.972 176.600 0.002 0.000 0.987 89 E CA 3.022 59.422 56.400 0.001 0.000 0.799 89 E CB -0.276 29.425 29.700 0.002 0.000 0.752 89 E HN -0.432 7.835 8.360 0.002 0.094 0.449 90 N N -0.854 117.847 118.700 0.002 0.000 2.258 90 N HA -0.297 4.444 4.740 0.002 0.000 0.187 90 N C 2.510 178.021 175.510 0.002 0.000 1.012 90 N CA 3.023 56.074 53.050 0.002 0.000 0.870 90 N CB -0.135 38.354 38.487 0.003 0.000 0.977 90 N HN -0.062 8.208 8.380 0.002 0.112 0.434 91 N N -0.452 118.249 118.700 0.002 0.000 2.216 91 N HA -0.189 4.551 4.740 0.001 0.000 0.183 91 N C 1.910 177.421 175.510 0.001 0.000 1.017 91 N CA 3.080 56.131 53.050 0.001 0.000 0.861 91 N CB 0.365 38.853 38.487 0.001 0.000 0.986 91 N HN -0.150 8.081 8.380 0.002 0.150 0.428 92 R N 0.522 121.023 120.500 0.001 0.000 2.052 92 R HA -0.131 4.209 4.340 0.001 0.000 0.224 92 R C 2.042 178.343 176.300 0.001 0.000 1.149 92 R CA 2.520 58.620 56.100 0.001 0.000 0.962 92 R CB 0.019 30.319 30.300 0.001 0.000 0.856 92 R HN -0.453 7.713 8.270 0.001 0.104 0.433 93 L N -1.438 119.785 121.223 0.001 0.000 2.197 93 L HA -0.371 3.970 4.340 0.001 0.000 0.215 93 L C 1.146 178.017 176.870 0.001 0.000 1.095 93 L CA 3.307 58.148 54.840 0.001 0.000 0.764 93 L CB -0.138 41.921 42.059 0.001 0.000 0.897 93 L HN 0.423 8.554 8.230 0.001 0.100 0.436 94 K N -2.090 118.310 120.400 0.001 0.000 2.103 94 K HA -0.297 4.024 4.320 0.001 0.000 0.204 94 K C 1.123 177.723 176.600 0.001 0.000 1.052 94 K CA 2.698 58.986 56.287 0.001 0.000 0.945 94 K CB -0.110 32.391 32.500 0.001 0.000 0.722 94 K HN -0.547 7.670 8.250 0.001 0.033 0.443 95 A N -2.086 120.734 122.820 0.001 0.000 2.307 95 A HA 0.051 4.371 4.320 0.001 0.000 0.218 95 A C 0.732 178.316 177.584 0.001 0.000 1.228 95 A CA 1.551 53.589 52.037 0.001 0.000 0.857 95 A CB -0.480 18.520 19.000 0.001 0.000 0.897 95 A HN -0.082 7.955 8.150 0.001 0.114 0.495 96 L N -3.414 117.809 121.223 0.001 0.000 2.537 96 L HA 0.091 4.431 4.340 0.000 0.000 0.224 96 L C 0.366 177.236 176.870 0.000 0.000 1.065 96 L CA 1.552 56.392 54.840 0.000 0.000 0.860 96 L CB 1.231 43.291 42.059 0.000 0.000 1.086 96 L HN -0.296 7.733 8.230 0.001 0.202 0.482 97 L N -3.315 117.908 121.223 0.001 0.000 2.642 97 L HA -0.035 4.305 4.340 0.001 0.000 0.233 97 L C 1.077 177.948 176.870 0.001 0.000 1.077 97 L CA 1.300 56.141 54.840 0.001 0.000 0.879 97 L CB 0.916 42.975 42.059 0.001 0.000 1.151 97 L HN -0.657 7.573 8.230 0.001 0.000 0.495 98 L N 0.591 121.815 121.223 0.001 0.000 2.141 98 L HA -0.302 4.038 4.340 0.001 0.000 0.209 98 L C 1.275 178.145 176.870 0.001 0.000 1.094 98 L CA 2.916 57.756 54.840 0.001 0.000 0.763 98 L CB 0.197 42.257 42.059 0.001 0.000 0.908 98 L HN -0.541 7.690 8.230 0.001 0.000 0.437 99 E N -2.571 117.629 120.200 0.000 0.000 2.276 99 E HA -0.125 4.226 4.350 0.000 0.000 0.193 99 E C 0.258 176.858 176.600 0.000 0.000 0.983 99 E CA 0.656 57.057 56.400 0.000 0.000 0.861 99 E CB 0.399 30.099 29.700 0.000 0.000 0.817 99 E HN 0.038 8.377 8.360 0.000 0.022 0.485 100 R N 0.000 120.500 120.500 0.000 0.000 0.000 100 R HA 0.000 4.340 4.340 0.000 0.000 0.000 100 R CA 0.000 56.100 56.100 0.000 0.000 0.000 100 R CB 0.000 30.300 30.300 0.000 0.000 0.000 100 R HN 0.000 8.187 8.270 0.000 0.084 0.000