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 2k7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVKEVNVPDI XXXXVEVTEV MVKVGDKVAA EQSLITVEGD KASMEVPAPF DATA SEQUENCE AGVVKELKVN VGDKVKTGSL IMIFEVEGAA PAAAPAKQE 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 V N -1.309 118.605 119.914 0.000 0.000 3.647 2 V HA 0.064 4.184 4.120 0.000 0.000 0.279 2 V C -0.429 175.665 176.094 0.000 0.000 1.314 2 V CA 0.020 62.320 62.300 0.000 0.000 1.125 2 V CB 0.085 31.908 31.823 0.000 0.000 0.907 2 V HN -0.370 7.820 8.190 0.000 0.000 0.434 3 K N 0.351 120.751 120.400 0.000 0.000 2.168 3 K HA 0.027 4.347 4.320 0.000 0.000 0.258 3 K C 0.009 176.609 176.600 0.000 0.000 1.010 3 K CA -0.259 56.028 56.287 0.000 0.000 0.929 3 K CB 0.860 33.360 32.500 0.000 0.000 0.998 3 K HN -0.570 7.608 8.250 0.000 0.072 0.479 4 E N -0.424 119.776 120.200 0.000 0.000 2.418 4 E HA -0.109 4.241 4.350 0.000 0.000 0.197 4 E C -0.713 175.887 176.600 0.000 0.000 1.026 4 E CA 0.537 56.937 56.400 0.000 0.000 0.862 4 E CB 0.145 29.845 29.700 0.000 0.000 0.799 4 E HN 0.178 8.539 8.360 0.000 0.000 0.518 5 V N 1.068 120.982 119.914 0.000 0.000 2.328 5 V HA 0.102 4.222 4.120 0.000 0.000 0.278 5 V C -0.971 175.123 176.094 0.000 0.000 1.021 5 V CA -0.686 61.614 62.300 0.000 0.000 0.838 5 V CB -0.387 31.436 31.823 0.000 0.000 0.999 5 V HN -0.490 7.634 8.190 0.000 0.066 0.447 6 N N 5.516 124.216 118.700 0.000 0.000 2.308 6 N HA 0.130 4.870 4.740 0.000 0.000 0.283 6 N C -1.296 174.214 175.510 0.000 0.000 1.105 6 N CA -0.036 53.014 53.050 0.000 0.000 0.840 6 N CB 2.690 41.177 38.487 0.000 0.000 1.633 6 N HN -0.111 8.269 8.380 0.000 0.000 0.476 7 V N 0.128 120.042 119.914 0.000 0.000 2.532 7 V HA 0.742 4.862 4.120 0.000 0.000 0.295 7 V C -2.329 173.765 176.094 0.000 0.000 1.041 7 V CA -2.440 59.860 62.300 0.000 0.000 0.926 7 V CB 1.300 33.123 31.823 0.000 0.000 0.992 7 V HN 0.414 8.604 8.190 0.000 0.000 0.457 8 P HA 0.221 4.641 4.420 0.000 0.000 0.272 8 P C -1.328 175.972 177.300 0.000 0.000 1.240 8 P CA -0.403 62.697 63.100 0.000 0.000 0.791 8 P CB 0.684 32.384 31.700 0.000 0.000 0.978 9 D N -1.203 119.197 120.400 0.000 0.000 2.504 9 D HA 0.016 4.656 4.640 0.000 0.000 0.276 9 D C -0.975 175.325 176.300 0.000 0.000 1.073 9 D CA 0.431 54.431 54.000 0.000 0.000 0.905 9 D CB 1.388 42.188 40.800 0.000 0.000 1.350 9 D HN 0.364 8.734 8.370 0.000 0.000 0.496 16 E N 7.665 127.866 120.200 0.000 0.000 2.489 16 E HA 0.083 4.433 4.350 0.000 0.000 0.193 16 E C -0.896 175.705 176.600 0.000 0.000 1.057 16 E CA -0.160 56.240 56.400 0.000 0.000 0.866 16 E CB 0.509 30.209 29.700 0.000 0.000 0.916 16 E HN 0.258 8.618 8.360 0.000 0.000 0.500 17 V N 1.242 121.156 119.914 0.000 0.000 3.865 17 V HA -0.251 3.869 4.120 0.000 0.000 0.463 17 V C -1.824 174.270 176.094 0.000 0.000 0.682 17 V CA 1.729 64.029 62.300 0.000 0.000 1.913 17 V CB -0.686 31.137 31.823 0.000 0.000 2.326 17 V HN 0.129 8.247 8.190 0.000 0.072 0.496 18 T N 7.759 122.313 114.554 0.000 0.000 3.566 18 T HA 0.082 4.432 4.350 0.000 0.000 0.330 18 T C -0.770 173.930 174.700 0.000 0.000 0.877 18 T CA -0.017 62.083 62.100 0.000 0.000 1.030 18 T CB 1.088 69.956 68.868 0.000 0.000 1.033 18 T HN -0.377 7.864 8.240 0.000 0.000 0.463 19 E N -0.283 119.917 120.200 0.000 0.000 3.065 19 E HA -0.264 4.086 4.350 0.000 0.000 0.277 19 E C -1.404 175.196 176.600 0.000 0.000 1.008 19 E CA 0.739 57.139 56.400 0.000 0.000 0.864 19 E CB -0.540 29.160 29.700 0.000 0.000 1.439 19 E HN 0.101 8.461 8.360 0.000 0.000 0.445 20 V N -1.101 118.813 119.914 0.000 0.000 2.546 20 V HA -0.108 4.013 4.120 0.000 0.000 0.284 20 V C -0.516 175.578 176.094 0.000 0.000 1.050 20 V CA 1.121 63.421 62.300 0.000 0.000 0.981 20 V CB 0.297 32.120 31.823 0.000 0.000 0.990 20 V HN -0.424 7.699 8.190 0.000 0.067 0.474 21 M N 7.423 127.023 119.600 0.000 0.000 1.554 21 M HA -0.037 4.443 4.480 0.000 0.000 0.221 21 M C -0.844 175.456 176.300 0.000 0.000 0.956 21 M CA 0.951 56.251 55.300 0.000 0.000 0.892 21 M CB 0.436 33.036 32.600 0.000 0.000 1.799 21 M HN 0.251 8.541 8.290 0.000 0.000 0.677 22 V N 0.105 120.019 119.914 0.000 0.000 3.455 22 V HA 0.025 4.146 4.120 0.000 0.000 0.250 22 V C -0.816 175.278 176.094 0.000 0.000 1.230 22 V CA -0.398 61.903 62.300 0.000 0.000 1.105 22 V CB 0.601 32.424 31.823 0.000 0.000 0.850 22 V HN -0.274 7.916 8.190 0.000 0.000 0.461 23 K N 0.797 121.198 120.400 0.000 0.000 6.098 23 K HA -0.236 4.084 4.320 0.000 0.000 0.538 23 K C -1.024 175.576 176.600 0.000 0.000 1.338 23 K CA 0.247 56.534 56.287 0.000 0.000 1.473 23 K CB -0.071 32.429 32.500 0.000 0.000 1.815 23 K HN 0.048 8.298 8.250 0.000 0.000 0.359 24 V N 5.143 125.057 119.914 0.000 0.000 2.607 24 V HA -0.045 4.075 4.120 0.000 0.000 0.228 24 V C 1.018 177.113 176.094 0.000 0.000 1.106 24 V CA 0.789 63.089 62.300 0.000 0.000 1.141 24 V CB 0.344 32.167 31.823 0.000 0.000 0.808 24 V HN 0.041 8.231 8.190 0.000 0.000 0.501 25 G N -0.627 108.173 108.800 0.000 0.000 2.574 25 G HA2 -0.211 3.749 3.960 0.000 0.000 0.286 25 G HA3 -0.211 3.749 3.960 0.000 0.000 0.286 25 G C -1.284 173.616 174.900 0.000 0.000 1.212 25 G CA -0.128 44.972 45.100 0.000 0.000 0.979 25 G HN -0.262 8.028 8.290 0.000 0.000 0.557 26 D N 1.368 121.769 120.400 0.000 0.000 2.344 26 D HA 0.049 4.690 4.640 0.000 0.000 0.239 26 D C -1.281 175.019 176.300 0.000 0.000 1.064 26 D CA -0.469 53.531 54.000 0.000 0.000 0.829 26 D CB 0.331 41.131 40.800 0.000 0.000 1.129 26 D HN 0.053 8.423 8.370 0.000 0.000 0.506 27 K N 4.451 124.851 120.400 0.000 0.000 2.695 27 K HA 0.247 4.568 4.320 0.000 0.000 0.255 27 K C -0.795 175.806 176.600 0.001 0.000 1.016 27 K CA 0.310 56.598 56.287 0.001 0.000 0.928 27 K CB 0.919 33.419 32.500 0.001 0.000 1.235 27 K HN 0.217 8.467 8.250 0.001 0.000 0.467 28 V N 5.827 125.741 119.914 0.001 0.000 2.284 28 V HA -0.106 4.014 4.120 0.001 0.000 0.236 28 V C -0.110 175.985 176.094 0.001 0.000 1.044 28 V CA -0.205 62.095 62.300 0.001 0.000 1.019 28 V CB -0.136 31.687 31.823 0.001 0.000 0.657 28 V HN 0.356 8.547 8.190 0.001 0.000 0.465 29 A N -1.224 121.597 122.820 0.001 0.000 6.560 29 A HA -0.176 4.144 4.320 0.001 0.000 0.337 29 A C -1.089 176.496 177.584 0.001 0.000 1.915 29 A CA -0.407 51.631 52.037 0.001 0.000 0.634 29 A CB -0.357 18.644 19.000 0.001 0.000 1.742 29 A HN -0.451 7.700 8.150 0.001 0.000 0.412 30 A N -0.284 122.537 122.820 0.001 0.000 2.511 30 A HA -0.014 4.306 4.320 0.001 0.000 0.242 30 A C -0.298 177.286 177.584 0.001 0.000 1.069 30 A CA 0.034 52.072 52.037 0.001 0.000 0.763 30 A CB 0.505 19.506 19.000 0.001 0.000 1.001 30 A HN -0.086 8.064 8.150 0.001 0.000 0.498 31 E N 2.491 122.691 120.200 0.001 0.000 2.360 31 E HA -0.071 4.280 4.350 0.001 0.000 0.269 31 E C -0.185 176.416 176.600 0.001 0.000 1.022 31 E CA 0.035 56.436 56.400 0.001 0.000 0.887 31 E CB 0.335 30.035 29.700 0.001 0.000 0.990 31 E HN -0.040 8.321 8.360 0.001 0.000 0.426 32 Q N 0.752 120.553 119.800 0.001 0.000 2.185 32 Q HA 0.103 4.444 4.340 0.002 0.000 0.234 32 Q C -0.875 175.126 176.000 0.002 0.000 0.819 32 Q CA -0.152 55.652 55.803 0.001 0.000 0.961 32 Q CB 0.593 29.332 28.738 0.001 0.000 1.140 32 Q HN 0.529 8.800 8.270 0.001 0.000 0.492 33 S N 0.753 116.454 115.700 0.002 0.000 2.654 33 S HA 0.114 4.585 4.470 0.002 0.000 0.283 33 S C 0.459 175.060 174.600 0.002 0.000 1.180 33 S CA -0.431 57.770 58.200 0.002 0.000 1.021 33 S CB 0.826 64.027 63.200 0.002 0.000 1.018 33 S HN -0.595 7.716 8.310 0.001 0.000 0.532 34 L N 1.327 122.551 121.223 0.002 0.000 2.313 34 L HA -0.015 4.327 4.340 0.002 0.000 0.214 34 L C 0.044 176.915 176.870 0.002 0.000 1.119 34 L CA 0.423 55.264 54.840 0.002 0.000 0.809 34 L CB 0.319 42.379 42.059 0.002 0.000 0.933 34 L HN 0.089 8.320 8.230 0.002 0.000 0.449 35 I N -2.934 117.637 120.570 0.002 0.000 7.863 35 I HA -0.497 3.674 4.170 0.001 0.000 0.126 35 I C -0.684 175.434 176.117 0.002 0.000 1.842 35 I CA -0.152 61.148 61.300 0.002 0.000 2.048 35 I CB -0.884 37.117 38.000 0.001 0.000 3.719 35 I HN -0.340 7.837 8.210 0.002 0.035 0.172 36 T N 1.121 115.676 114.554 0.002 0.000 13.499 36 T HA -0.408 3.942 4.350 0.002 0.000 0.419 36 T C 0.222 174.923 174.700 0.002 0.000 1.441 36 T CA 2.189 64.290 62.100 0.002 0.000 2.353 36 T CB -0.520 68.349 68.868 0.001 0.000 2.795 36 T HN 0.228 8.469 8.240 0.002 0.000 0.547 37 V N 0.174 120.089 119.914 0.002 0.000 3.513 37 V HA 0.210 4.332 4.120 0.002 0.000 0.297 37 V C -1.456 174.639 176.094 0.002 0.000 1.058 37 V CA -2.078 60.223 62.300 0.002 0.000 1.003 37 V CB 1.071 32.895 31.823 0.002 0.000 1.236 37 V HN -0.294 7.897 8.190 0.002 0.000 0.436 38 E N -0.690 119.512 120.200 0.002 0.000 2.390 38 E HA -0.086 4.265 4.350 0.002 0.000 0.261 38 E C -0.958 175.643 176.600 0.002 0.000 1.076 38 E CA -0.066 56.335 56.400 0.002 0.000 0.905 38 E CB 0.610 30.312 29.700 0.003 0.000 0.984 38 E HN -0.072 8.289 8.360 0.002 0.000 0.427 39 G N 1.679 110.481 108.800 0.002 0.000 2.760 39 G HA2 -0.141 3.820 3.960 0.002 0.000 0.214 39 G HA3 -0.141 3.820 3.960 0.002 0.000 0.214 39 G C -0.924 173.977 174.900 0.002 0.000 1.212 39 G CA 0.366 45.467 45.100 0.002 0.000 0.858 39 G HN 0.105 8.397 8.290 0.002 0.000 0.611 40 D N -0.429 119.973 120.400 0.002 0.000 2.763 40 D HA 0.112 4.753 4.640 0.002 0.000 0.235 40 D C -1.448 174.853 176.300 0.002 0.000 1.334 40 D CA 0.275 54.276 54.000 0.002 0.000 0.950 40 D CB 0.514 41.315 40.800 0.002 0.000 1.433 40 D HN -0.215 8.156 8.370 0.002 0.000 0.580 41 K N 4.120 124.522 120.400 0.003 0.000 2.659 41 K HA 0.097 4.419 4.320 0.003 0.000 0.308 41 K C -1.626 174.975 176.600 0.003 0.000 1.342 41 K CA 0.937 57.226 56.287 0.003 0.000 1.052 41 K CB 0.036 32.538 32.500 0.004 0.000 1.416 41 K HN 0.163 8.414 8.250 0.003 0.000 0.524 42 A N 4.267 127.089 122.820 0.003 0.000 2.392 42 A HA 0.278 4.600 4.320 0.003 0.000 0.217 42 A C -0.541 177.045 177.584 0.004 0.000 2.391 42 A CA 0.143 52.182 52.037 0.003 0.000 1.329 42 A CB -0.094 18.908 19.000 0.003 0.000 1.199 42 A HN 0.385 8.537 8.150 0.003 0.000 0.527 43 S N 0.355 116.057 115.700 0.003 0.000 2.516 43 S HA -0.092 4.380 4.470 0.004 0.000 0.282 43 S C -0.873 173.730 174.600 0.004 0.000 1.286 43 S CA 0.593 58.795 58.200 0.003 0.000 1.066 43 S CB 0.223 63.424 63.200 0.003 0.000 0.884 43 S HN -0.237 8.075 8.310 0.003 0.000 0.491 44 M N 4.719 124.322 119.600 0.005 0.000 2.224 44 M HA 0.216 4.699 4.480 0.005 0.000 0.281 44 M C -1.231 175.073 176.300 0.006 0.000 1.025 44 M CA 0.228 55.531 55.300 0.005 0.000 0.954 44 M CB 2.090 34.694 32.600 0.006 0.000 1.639 44 M HN 0.097 8.390 8.290 0.005 0.000 0.461 45 E N 5.553 125.756 120.200 0.006 0.000 2.390 45 E HA 0.167 4.521 4.350 0.006 0.000 0.261 45 E C -1.251 175.354 176.600 0.008 0.000 1.076 45 E CA -0.056 56.348 56.400 0.006 0.000 0.905 45 E CB 0.773 30.475 29.700 0.004 0.000 0.984 45 E HN 0.286 8.649 8.360 0.005 0.000 0.427 46 V N -1.158 118.762 119.914 0.010 0.000 2.735 46 V HA 0.577 4.705 4.120 0.013 0.000 0.310 46 V C -2.409 173.692 176.094 0.012 0.000 1.061 46 V CA -2.401 59.907 62.300 0.014 0.000 0.913 46 V CB 1.994 33.828 31.823 0.020 0.000 1.005 46 V HN 0.351 8.547 8.190 0.010 0.000 0.428 47 P HA 0.556 4.972 4.420 -0.006 0.000 0.287 47 P C -1.805 175.497 177.300 0.004 0.000 1.292 47 P CA -1.041 62.059 63.100 0.001 0.000 0.879 47 P CB 2.156 33.856 31.700 -0.001 0.000 1.214 48 A N 0.658 123.460 122.820 -0.029 0.000 2.354 48 A HA 0.139 4.455 4.320 -0.006 0.000 0.269 48 A C -0.603 176.958 177.584 -0.038 0.000 1.109 48 A CA -1.364 50.635 52.037 -0.063 0.000 0.800 48 A CB 0.254 19.130 19.000 -0.206 0.000 1.045 48 A HN 0.124 8.247 8.150 -0.045 0.000 0.489 49 P HA -0.011 4.479 4.420 0.115 0.000 0.216 49 P C -1.126 176.298 177.300 0.208 0.000 1.153 49 P CA 1.221 64.413 63.100 0.153 0.000 0.844 49 P CB 0.431 32.318 31.700 0.312 0.000 0.787 50 F N -3.182 116.718 119.950 -0.083 0.000 2.662 50 F HA 0.196 4.670 4.527 -0.089 0.000 0.312 50 F C -2.369 173.282 175.800 -0.248 0.000 1.113 50 F CA -2.986 54.945 58.000 -0.115 0.000 0.951 50 F CB 0.686 39.651 39.000 -0.058 0.000 1.344 50 F HN -0.852 7.278 8.300 -0.285 0.000 0.462 51 A N 1.324 124.052 122.820 -0.154 0.000 2.440 51 A HA 0.208 4.266 4.320 -0.437 0.000 0.251 51 A C -1.411 175.971 177.584 -0.337 0.000 1.089 51 A CA 0.304 52.168 52.037 -0.290 0.000 0.779 51 A CB 0.110 19.047 19.000 -0.105 0.000 1.022 51 A HN 0.397 8.588 8.150 0.068 0.000 0.492 52 G N 0.573 109.069 108.800 -0.508 0.000 2.650 52 G HA2 0.095 4.023 3.960 -0.053 0.000 0.310 52 G HA3 0.095 3.823 3.960 -0.387 0.000 0.310 52 G C -2.398 172.421 174.900 -0.134 0.000 1.270 52 G CA 0.227 45.155 45.100 -0.287 0.000 0.810 52 G HN -0.156 7.796 8.290 -0.564 0.000 0.493 53 V N 0.380 120.360 119.914 0.110 0.000 2.638 53 V HA 0.164 4.331 4.120 0.080 0.000 0.306 53 V C -1.004 175.243 176.094 0.256 0.000 1.052 53 V CA -0.770 61.615 62.300 0.141 0.000 0.885 53 V CB 4.001 35.875 31.823 0.084 0.000 0.999 53 V HN -0.011 8.310 8.190 0.218 0.000 0.424 54 V N 7.425 127.460 119.914 0.201 0.000 2.390 54 V HA -0.176 4.005 4.120 0.102 0.000 0.260 54 V C 0.332 176.457 176.094 0.051 0.000 1.043 54 V CA 1.057 63.431 62.300 0.122 0.000 1.047 54 V CB -1.081 30.796 31.823 0.090 0.000 1.066 54 V HN 0.421 8.702 8.190 0.152 0.000 0.481 55 K N 7.539 127.954 120.400 0.025 0.000 2.202 55 K HA 0.042 4.375 4.320 0.023 0.000 0.201 55 K C 0.114 176.707 176.600 -0.011 0.000 1.051 55 K CA 0.329 56.624 56.287 0.013 0.000 0.977 55 K CB 0.745 33.257 32.500 0.021 0.000 0.792 55 K HN 0.391 8.646 8.250 0.009 0.000 0.469 56 E N -0.026 120.150 120.200 -0.040 0.000 2.311 56 E HA 0.098 4.429 4.350 -0.030 0.000 0.281 56 E C -2.303 174.253 176.600 -0.073 0.000 0.905 56 E CA -0.274 56.099 56.400 -0.045 0.000 0.778 56 E CB 2.094 31.772 29.700 -0.037 0.000 1.240 56 E HN -0.222 8.099 8.360 -0.064 0.000 0.410 57 L N 4.833 126.022 121.223 -0.056 0.000 2.418 57 L HA 0.120 4.405 4.340 -0.091 0.000 0.265 57 L C -0.327 176.509 176.870 -0.057 0.000 1.143 57 L CA 0.394 55.195 54.840 -0.064 0.000 0.809 57 L CB 1.166 43.201 42.059 -0.041 0.000 1.124 57 L HN 0.395 8.602 8.230 -0.039 0.000 0.456 58 K N 3.398 123.760 120.400 -0.063 0.000 2.403 58 K HA 0.236 4.531 4.320 -0.042 0.000 0.199 58 K C -0.364 176.214 176.600 -0.036 0.000 1.199 58 K CA 0.390 56.648 56.287 -0.049 0.000 0.924 58 K CB 1.723 34.188 32.500 -0.058 0.000 1.137 58 K HN 0.510 8.716 8.250 -0.074 0.000 0.510 59 V N -1.597 118.295 119.914 -0.036 0.000 2.555 59 V HA 0.190 4.298 4.120 -0.021 0.000 0.302 59 V C -1.360 174.722 176.094 -0.020 0.000 1.038 59 V CA -1.837 60.449 62.300 -0.024 0.000 0.887 59 V CB 1.439 33.249 31.823 -0.021 0.000 0.991 59 V HN -0.669 7.494 8.190 -0.045 0.000 0.434 60 N N 4.278 122.969 118.700 -0.014 0.000 2.466 60 N HA 0.144 4.877 4.740 -0.012 0.000 0.294 60 N C -0.673 174.832 175.510 -0.008 0.000 1.129 60 N CA -0.936 52.107 53.050 -0.011 0.000 0.931 60 N CB 1.708 40.190 38.487 -0.010 0.000 1.193 60 N HN 0.175 8.547 8.380 -0.013 0.000 0.500 61 V N 1.382 121.293 119.914 -0.006 0.000 2.720 61 V HA -0.348 3.770 4.120 -0.004 0.000 0.307 61 V C 1.658 177.750 176.094 -0.004 0.000 1.071 61 V CA 2.378 64.675 62.300 -0.004 0.000 1.199 61 V CB -0.417 31.404 31.823 -0.003 0.000 0.900 61 V HN 0.389 8.575 8.190 -0.006 0.000 0.494 62 G N 7.428 116.226 108.800 -0.003 0.000 2.213 62 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.236 62 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.236 62 G C -1.139 173.760 174.900 -0.003 0.000 0.991 62 G CA -0.345 44.753 45.100 -0.002 0.000 0.629 62 G HN 0.481 8.770 8.290 -0.002 0.000 0.517 63 D N 3.176 123.574 120.400 -0.004 0.000 2.347 63 D HA 0.162 4.800 4.640 -0.004 0.000 0.235 63 D C 0.144 176.442 176.300 -0.004 0.000 1.149 63 D CA -0.512 53.486 54.000 -0.004 0.000 0.850 63 D CB 0.962 41.758 40.800 -0.006 0.000 1.061 63 D HN -0.340 7.943 8.370 -0.004 0.084 0.487 64 K N 1.820 122.218 120.400 -0.002 0.000 2.440 64 K HA -0.080 4.240 4.320 -0.001 0.000 0.270 64 K C -1.105 175.494 176.600 -0.002 0.000 0.980 64 K CA -0.001 56.285 56.287 -0.001 0.000 0.953 64 K CB 0.468 32.967 32.500 -0.001 0.000 0.925 64 K HN 0.114 8.363 8.250 -0.002 0.000 0.497 65 V N 0.911 120.824 119.914 -0.000 0.000 3.093 65 V HA 0.056 4.175 4.120 -0.002 0.000 0.320 65 V C -1.035 175.060 176.094 0.001 0.000 1.093 65 V CA -1.020 61.280 62.300 -0.000 0.000 1.016 65 V CB 2.023 33.847 31.823 0.001 0.000 1.096 65 V HN 0.129 8.319 8.190 0.001 0.000 0.452 66 K N 3.376 123.777 120.400 0.002 0.000 2.502 66 K HA 0.372 4.694 4.320 0.003 0.000 0.257 66 K C -1.292 175.311 176.600 0.004 0.000 0.938 66 K CA -1.269 55.019 56.287 0.003 0.000 0.819 66 K CB 3.338 35.839 32.500 0.001 0.000 1.333 66 K HN 0.361 8.612 8.250 0.001 0.000 0.434 67 T N 3.541 118.099 114.554 0.006 0.000 2.817 67 T HA -0.178 4.178 4.350 0.010 0.000 0.295 67 T C 0.840 175.544 174.700 0.007 0.000 0.958 67 T CA 2.209 64.313 62.100 0.008 0.000 1.157 67 T CB -0.291 68.581 68.868 0.008 0.000 0.898 67 T HN 0.406 8.649 8.240 0.005 0.000 0.536 68 G N 6.885 115.690 108.800 0.009 0.000 2.253 68 G HA2 -0.222 3.743 3.960 0.009 0.000 0.209 68 G HA3 -0.222 3.741 3.960 0.006 0.000 0.209 68 G C -0.598 174.306 174.900 0.006 0.000 0.997 68 G CA -0.454 44.651 45.100 0.008 0.000 0.640 68 G HN 0.450 8.747 8.290 0.011 0.000 0.496 69 S N 1.244 116.947 115.700 0.004 0.000 2.707 69 S HA 0.209 4.679 4.470 0.000 0.000 0.276 69 S C 0.137 174.737 174.600 0.000 0.000 1.179 69 S CA -0.204 57.997 58.200 0.001 0.000 0.992 69 S CB 1.642 64.841 63.200 -0.002 0.000 1.030 69 S HN -0.582 7.663 8.310 0.005 0.068 0.554 70 L N -0.964 120.256 121.223 -0.007 0.000 2.365 70 L HA 0.247 4.584 4.340 -0.005 0.000 0.267 70 L C -0.103 176.753 176.870 -0.024 0.000 1.033 70 L CA -0.254 54.578 54.840 -0.013 0.000 0.802 70 L CB 0.909 42.956 42.059 -0.021 0.000 1.267 70 L HN -0.127 8.098 8.230 -0.009 0.000 0.457 71 I N -7.504 113.041 120.570 -0.040 0.000 3.990 71 I HA 0.225 4.371 4.170 -0.040 0.000 0.275 71 I C -1.398 174.658 176.117 -0.101 0.000 1.157 71 I CA 0.256 61.526 61.300 -0.051 0.000 1.338 71 I CB 1.354 39.337 38.000 -0.029 0.000 1.588 71 I HN -0.225 7.957 8.210 -0.046 0.000 0.441 72 M N -2.077 117.420 119.600 -0.171 0.000 2.683 72 M HA 0.247 4.581 4.480 -0.243 0.000 0.274 72 M C -1.679 174.348 176.300 -0.455 0.000 1.272 72 M CA -0.612 54.493 55.300 -0.325 0.000 0.833 72 M CB 4.473 36.810 32.600 -0.439 0.000 1.708 72 M HN -0.850 7.353 8.290 -0.144 0.000 0.463 73 I N 0.042 120.277 120.570 -0.558 0.000 2.582 73 I HA 0.298 4.255 4.170 -0.355 0.000 0.292 73 I C -1.752 174.044 176.117 -0.535 0.000 1.066 73 I CA -0.420 60.621 61.300 -0.432 0.000 1.053 73 I CB 3.037 40.941 38.000 -0.161 0.000 1.241 73 I HN 0.398 8.301 8.210 -0.512 0.000 0.421 74 F N 2.911 122.905 119.950 0.074 0.000 2.556 74 F HA 0.541 5.251 4.527 0.005 -0.180 0.327 74 F C -0.012 175.878 175.800 0.150 0.000 1.059 74 F CA -2.221 55.811 58.000 0.054 0.000 0.953 74 F CB 2.825 41.754 39.000 -0.120 0.000 1.227 74 F HN 0.125 8.458 8.300 0.056 0.000 0.478 75 E N 2.628 123.018 120.200 0.316 0.000 2.437 75 E HA 0.175 4.657 4.350 0.221 0.000 0.238 75 E C -1.660 175.058 176.600 0.198 0.000 0.969 75 E CA -0.832 55.698 56.400 0.216 0.000 0.759 75 E CB 1.282 31.058 29.700 0.127 0.000 1.283 75 E HN 0.455 9.001 8.360 0.310 0.000 0.416 76 V N 4.604 124.658 119.914 0.234 0.000 2.385 76 V HA 0.148 4.356 4.120 0.147 0.000 0.269 76 V C -0.976 175.176 176.094 0.098 0.000 1.043 76 V CA -0.469 61.936 62.300 0.175 0.000 0.906 76 V CB 0.630 32.594 31.823 0.234 0.000 0.995 76 V HN 0.241 8.601 8.190 0.284 0.000 0.467 77 E N 8.123 128.365 120.200 0.071 0.000 2.207 77 E HA 0.202 4.576 4.350 0.041 0.000 0.250 77 E C -0.665 175.956 176.600 0.034 0.000 0.890 77 E CA -0.821 55.607 56.400 0.046 0.000 0.749 77 E CB 1.056 30.781 29.700 0.041 0.000 1.193 77 E HN 0.355 8.758 8.360 0.072 0.000 0.423 78 G N 3.551 112.367 108.800 0.027 0.000 2.921 78 G HA2 0.178 4.150 3.960 0.020 0.000 0.213 78 G HA3 0.178 4.149 3.960 0.018 0.000 0.213 78 G C -0.731 174.177 174.900 0.014 0.000 1.143 78 G CA -0.121 44.990 45.100 0.020 0.000 0.764 78 G HN 0.283 8.588 8.290 0.025 0.000 0.542 79 A N 0.217 123.044 122.820 0.013 0.000 2.363 79 A HA 0.181 4.505 4.320 0.008 0.000 0.270 79 A C -0.243 177.347 177.584 0.010 0.000 1.121 79 A CA -0.290 51.753 52.037 0.009 0.000 0.800 79 A CB 0.752 19.756 19.000 0.008 0.000 1.052 79 A HN -0.527 7.632 8.150 0.015 0.000 0.493 80 A N 2.445 125.270 122.820 0.008 0.000 2.351 80 A HA 0.210 4.536 4.320 0.009 0.000 0.257 80 A C -1.623 175.966 177.584 0.007 0.000 1.087 80 A CA -1.545 50.497 52.037 0.008 0.000 0.798 80 A CB -0.332 18.671 19.000 0.006 0.000 1.033 80 A HN -0.033 8.121 8.150 0.007 0.000 0.488 81 P HA -0.027 4.398 4.420 0.008 0.000 0.276 81 P C -1.696 175.608 177.300 0.006 0.000 1.243 81 P CA 0.036 63.141 63.100 0.007 0.000 0.768 81 P CB 0.303 32.008 31.700 0.008 0.000 0.856 82 A N 3.862 126.685 122.820 0.005 0.000 2.375 82 A HA 0.198 4.520 4.320 0.004 0.000 0.291 82 A C -0.223 177.364 177.584 0.004 0.000 1.160 82 A CA -0.303 51.736 52.037 0.004 0.000 0.747 82 A CB 1.247 20.249 19.000 0.004 0.000 1.170 82 A HN 0.125 8.278 8.150 0.006 0.000 0.458 83 A N 4.860 127.683 122.820 0.004 0.000 1.888 83 A HA -0.339 3.983 4.320 0.003 0.000 0.344 83 A C 0.099 177.685 177.584 0.004 0.000 1.767 83 A CA 0.904 52.943 52.037 0.003 0.000 1.063 83 A CB -1.216 17.786 19.000 0.003 0.000 1.470 83 A HN 0.797 8.950 8.150 0.004 0.000 0.706 84 A N 0.904 123.726 122.820 0.004 0.000 1.848 84 A HA -0.202 4.120 4.320 0.004 0.000 0.241 84 A C -2.486 175.101 177.584 0.004 0.000 1.341 84 A CA -0.110 51.930 52.037 0.004 0.000 0.706 84 A CB -1.085 17.919 19.000 0.005 0.000 1.189 84 A HN 0.075 8.211 8.150 0.004 0.017 0.259 85 P HA -0.064 4.358 4.420 0.003 0.000 0.268 85 P C -0.352 176.950 177.300 0.003 0.000 1.208 85 P CA -0.298 62.804 63.100 0.003 0.000 0.777 85 P CB 0.731 32.432 31.700 0.003 0.000 0.875 86 A N 1.050 123.872 122.820 0.003 0.000 2.256 86 A HA 0.128 4.450 4.320 0.004 0.000 0.318 86 A C -1.143 176.443 177.584 0.003 0.000 1.103 86 A CA -0.392 51.647 52.037 0.003 0.000 0.860 86 A CB 1.058 20.060 19.000 0.003 0.000 1.182 86 A HN -0.061 8.091 8.150 0.003 0.000 0.501 87 K N -0.402 119.999 120.400 0.003 0.000 2.323 87 K HA 0.205 4.527 4.320 0.002 0.000 0.259 87 K C -0.484 176.118 176.600 0.002 0.000 0.947 87 K CA 0.262 56.550 56.287 0.002 0.000 0.819 87 K CB 0.121 32.622 32.500 0.003 0.000 1.109 87 K HN 0.111 8.363 8.250 0.003 0.000 0.429 88 Q N 2.794 122.596 119.800 0.002 0.000 2.225 88 Q HA 0.008 4.349 4.340 0.002 0.000 0.230 88 Q C -0.272 175.728 176.000 0.001 0.000 0.729 88 Q CA 0.292 56.096 55.803 0.002 0.000 0.918 88 Q CB 0.957 29.696 28.738 0.002 0.000 1.262 88 Q HN 0.529 8.800 8.270 0.002 0.000 0.473 89 E N 0.000 120.201 120.200 0.001 0.000 2.725 89 E HA 0.000 4.351 4.350 0.001 0.000 0.291 89 E CA 0.000 56.401 56.400 0.001 0.000 0.976 89 E CB 0.000 29.701 29.700 0.001 0.000 0.812 89 E HN 0.000 8.361 8.360 0.002 0.000 0.440