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 2xk0_1_A DATA FIRST_RESID 7 DATA SEQUENCE GAMAPPVAAP SPAVTYALQE DVFIKCNDGR FYLGTIIDQT SDQYLIRFDD DATA SEQUENCE QSEQWCEPDK LRKLGGGSS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.000 7 G HA3 0.000 3.968 3.960 0.013 0.000 0.000 7 G C 0.000 174.913 174.900 0.022 0.000 0.000 7 G CA 0.000 45.113 45.100 0.022 0.000 0.000 8 A N 0.881 123.710 122.820 0.014 0.000 2.304 8 A HA 0.389 4.718 4.320 0.014 0.000 0.314 8 A C 0.175 177.773 177.584 0.023 0.000 1.187 8 A CA -0.940 51.103 52.037 0.011 0.000 0.810 8 A CB 1.170 20.165 19.000 -0.009 0.000 1.183 8 A HN 0.316 8.473 8.150 0.011 0.000 0.487 9 M N 3.108 122.732 119.600 0.039 0.000 2.836 9 M HA -0.508 4.009 4.480 0.061 0.000 0.158 9 M C -1.984 174.347 176.300 0.051 0.000 0.682 9 M CA 2.174 57.502 55.300 0.047 0.000 0.605 9 M CB -0.752 31.867 32.600 0.032 0.000 2.208 9 M HN 0.723 9.041 8.290 0.046 0.000 0.264 10 A N 1.063 123.908 122.820 0.041 0.000 2.644 10 A HA 0.557 4.905 4.320 0.048 0.000 0.343 10 A C -2.763 174.846 177.584 0.043 0.000 1.324 10 A CA -2.367 49.694 52.037 0.041 0.000 0.846 10 A CB 0.542 19.560 19.000 0.031 0.000 1.128 10 A HN -0.332 7.725 8.150 0.034 0.113 0.484 11 P HA 0.488 4.936 4.420 0.047 0.000 0.277 11 P C -2.395 174.933 177.300 0.047 0.000 1.240 11 P CA -2.070 61.063 63.100 0.054 0.000 0.798 11 P CB -0.120 31.623 31.700 0.073 0.000 0.979 12 P HA 0.027 4.465 4.420 0.031 0.000 0.268 12 P C -1.038 176.285 177.300 0.037 0.000 1.282 12 P CA 0.059 63.179 63.100 0.033 0.000 0.880 12 P CB -0.908 30.808 31.700 0.026 0.000 0.971 13 V N 0.145 120.082 119.914 0.039 0.000 3.103 13 V HA 0.283 4.428 4.120 0.042 0.000 0.311 13 V C -0.912 175.204 176.094 0.037 0.000 1.322 13 V CA -2.622 59.704 62.300 0.043 0.000 1.063 13 V CB 1.620 33.477 31.823 0.057 0.000 1.090 13 V HN -0.570 7.643 8.190 0.037 0.000 0.462 14 A N -0.167 122.677 122.820 0.039 0.000 2.684 14 A HA 0.269 4.606 4.320 0.028 0.000 0.288 14 A C -0.855 176.749 177.584 0.033 0.000 1.337 14 A CA 0.317 52.374 52.037 0.033 0.000 0.946 14 A CB 0.084 19.102 19.000 0.031 0.000 1.093 14 A HN 0.294 8.471 8.150 0.045 0.000 0.543 15 A N -0.842 122.000 122.820 0.037 0.000 2.569 15 A HA 0.466 4.804 4.320 0.031 0.000 0.290 15 A C -2.918 174.687 177.584 0.036 0.000 1.136 15 A CA -1.444 50.615 52.037 0.036 0.000 0.710 15 A CB 0.504 19.530 19.000 0.044 0.000 1.303 15 A HN -0.454 7.609 8.150 0.039 0.110 0.413 16 P HA 0.058 4.495 4.420 0.028 0.000 0.291 16 P C -0.918 176.405 177.300 0.039 0.000 1.287 16 P CA -0.680 62.438 63.100 0.031 0.000 0.767 16 P CB 0.569 32.285 31.700 0.027 0.000 1.290 17 S N 0.191 115.913 115.700 0.037 0.000 2.429 17 S HA -0.005 4.494 4.470 0.047 0.000 0.292 17 S C -1.743 172.889 174.600 0.052 0.000 1.183 17 S CA -0.830 57.396 58.200 0.044 0.000 1.088 17 S CB -0.378 62.844 63.200 0.037 0.000 1.018 17 S HN 0.011 8.340 8.310 0.031 0.000 0.511 18 P HA -0.026 4.435 4.420 0.068 0.000 0.271 18 P C -1.473 175.881 177.300 0.089 0.000 1.216 18 P CA -0.102 63.046 63.100 0.080 0.000 0.771 18 P CB 0.575 32.339 31.700 0.106 0.000 0.864 19 A N 4.591 127.457 122.820 0.077 0.000 2.943 19 A HA 0.335 4.721 4.320 0.110 0.000 0.327 19 A C -1.143 176.480 177.584 0.065 0.000 1.141 19 A CA -0.471 51.614 52.037 0.081 0.000 0.773 19 A CB 0.188 19.222 19.000 0.056 0.000 1.143 19 A HN 0.022 8.209 8.150 0.062 0.000 0.463 20 V N -2.192 117.780 119.914 0.096 0.000 2.914 20 V HA 0.510 4.597 4.120 -0.054 0.000 0.314 20 V C -1.582 174.533 176.094 0.035 0.000 1.084 20 V CA -2.320 59.976 62.300 -0.007 0.000 0.963 20 V CB 1.710 33.486 31.823 -0.079 0.000 1.025 20 V HN -0.461 7.829 8.190 0.166 0.000 0.432 21 T N 2.870 117.329 114.554 -0.160 0.000 2.916 21 T HA 0.508 5.079 4.350 0.367 0.000 0.292 21 T C -1.684 172.798 174.700 -0.364 0.000 1.055 21 T CA -2.176 59.927 62.100 0.005 0.000 1.009 21 T CB 2.257 71.188 68.868 0.105 0.000 1.118 21 T HN -0.239 7.834 8.240 -0.278 0.000 0.497 22 Y N 1.419 121.693 120.300 -0.043 0.000 2.588 22 Y HA 0.092 4.586 4.550 -0.094 0.000 0.343 22 Y C -1.300 174.624 175.900 0.039 0.000 1.065 22 Y CA -1.460 56.574 58.100 -0.110 0.000 1.038 22 Y CB 3.595 41.828 38.460 -0.378 0.000 1.297 22 Y HN -0.448 8.075 8.280 0.404 0.000 0.467 23 A N 0.819 123.736 122.820 0.162 0.000 2.312 23 A HA 0.365 4.766 4.320 0.135 0.000 0.328 23 A C -0.678 176.967 177.584 0.101 0.000 1.158 23 A CA -1.472 50.636 52.037 0.117 0.000 0.821 23 A CB 1.757 20.793 19.000 0.060 0.000 1.170 23 A HN 0.251 8.484 8.150 0.139 0.000 0.490 24 L N 0.442 121.715 121.223 0.083 0.000 2.476 24 L HA -0.298 4.143 4.340 0.040 -0.077 0.264 24 L C 0.712 177.587 176.870 0.009 0.000 1.224 24 L CA 1.041 55.906 54.840 0.042 0.000 0.821 24 L CB 0.099 42.178 42.059 0.033 0.000 1.101 24 L HN 0.252 8.535 8.230 0.088 0.000 0.488 25 Q N -6.636 113.152 119.800 -0.021 0.000 2.460 25 Q HA -0.482 3.829 4.340 -0.049 0.000 0.248 25 Q C -1.364 174.615 176.000 -0.036 0.000 0.847 25 Q CA 1.281 57.065 55.803 -0.033 0.000 1.214 25 Q CB -1.757 26.969 28.738 -0.019 0.000 1.523 25 Q HN 0.789 8.927 8.270 -0.036 0.111 0.602 26 E N -1.081 119.097 120.200 -0.037 0.000 2.183 26 E HA 0.187 4.516 4.350 -0.035 0.000 0.271 26 E C -1.798 174.753 176.600 -0.081 0.000 0.919 26 E CA -1.967 54.411 56.400 -0.037 0.000 0.781 26 E CB 2.328 32.032 29.700 0.007 0.000 1.140 26 E HN -0.564 7.725 8.360 -0.036 0.050 0.402 27 D N 6.358 126.699 120.400 -0.098 0.000 2.256 27 D HA 0.727 5.497 4.640 -0.186 -0.241 0.250 27 D C -0.920 175.277 176.300 -0.172 0.000 1.093 27 D CA 0.621 54.524 54.000 -0.162 0.000 0.882 27 D CB 1.339 42.030 40.800 -0.182 0.000 1.185 27 D HN 0.276 8.599 8.370 -0.077 0.000 0.437 28 V N -4.866 114.913 119.914 -0.224 0.000 3.049 28 V HA 0.502 4.609 4.120 -0.117 -0.057 0.309 28 V C -2.148 173.841 176.094 -0.176 0.000 1.148 28 V CA -2.687 59.514 62.300 -0.165 0.000 0.990 28 V CB 2.897 34.629 31.823 -0.152 0.000 1.039 28 V HN 0.861 8.897 8.190 -0.256 0.000 0.430 29 F N 1.706 121.699 119.950 0.071 0.000 2.396 29 F HA 0.178 4.978 4.527 0.234 -0.133 0.343 29 F C -0.399 175.645 175.800 0.406 0.000 1.104 29 F CA 0.420 58.551 58.000 0.219 0.000 1.161 29 F CB 1.673 40.715 39.000 0.070 0.000 1.146 29 F HN -0.234 8.190 8.300 0.206 0.000 0.522 30 I N 2.219 123.221 120.570 0.720 0.000 2.436 30 I HA 0.628 5.242 4.170 0.397 -0.205 0.289 30 I C -1.418 174.821 176.117 0.204 0.000 1.010 30 I CA -2.314 59.274 61.300 0.480 0.000 1.098 30 I CB 3.700 41.983 38.000 0.472 0.000 1.266 30 I HN 1.071 9.619 8.210 0.767 0.122 0.434 31 K N 8.540 128.720 120.400 -0.366 0.000 2.234 31 K HA 0.266 4.167 4.320 -1.045 -0.208 0.282 31 K C -0.902 175.561 176.600 -0.227 0.000 1.039 31 K CA -0.471 55.319 56.287 -0.828 0.000 0.928 31 K CB 1.079 32.857 32.500 -1.203 0.000 1.039 31 K HN 0.050 8.108 8.250 -0.134 0.111 0.470 32 C N 5.698 124.934 119.300 -0.107 0.000 2.362 32 C HA 0.200 4.638 4.460 -0.037 0.000 0.363 32 C C 1.434 176.388 174.990 -0.061 0.000 1.220 32 C CA -1.007 57.991 59.018 -0.033 0.000 2.379 32 C CB 2.714 30.479 27.740 0.042 0.000 2.351 32 C HN 0.692 8.864 8.230 -0.095 0.000 0.582 33 N N 2.640 121.318 118.700 -0.036 0.000 2.364 33 N HA -0.187 4.531 4.740 -0.036 0.000 0.183 33 N C -0.044 175.451 175.510 -0.025 0.000 1.022 33 N CA 2.027 55.059 53.050 -0.030 0.000 0.883 33 N CB -0.264 38.214 38.487 -0.015 0.000 0.965 33 N HN 0.460 8.821 8.380 -0.030 0.000 0.438 34 D N -3.157 117.234 120.400 -0.014 0.000 2.348 34 D HA -0.088 4.548 4.640 -0.006 0.000 0.216 34 D C 0.707 176.997 176.300 -0.017 0.000 0.970 34 D CA 0.092 54.089 54.000 -0.004 0.000 0.889 34 D CB 0.339 41.149 40.800 0.018 0.000 0.912 34 D HN -0.391 7.932 8.370 -0.007 0.043 0.524 35 G N -1.918 106.852 108.800 -0.049 0.000 2.213 35 G HA2 -0.332 3.610 3.960 -0.030 0.000 0.226 35 G HA3 -0.332 3.570 3.960 -0.096 0.000 0.226 35 G C -0.754 174.091 174.900 -0.091 0.000 0.992 35 G CA -0.081 44.978 45.100 -0.068 0.000 0.632 35 G HN -0.090 7.983 8.290 -0.063 0.180 0.511 36 R N 0.229 120.678 120.500 -0.085 0.000 2.441 36 R HA 0.071 4.361 4.340 -0.083 0.000 0.284 36 R C -1.257 174.919 176.300 -0.206 0.000 1.070 36 R CA -0.652 55.362 56.100 -0.144 0.000 1.047 36 R CB 0.878 31.036 30.300 -0.237 0.000 1.016 36 R HN -0.285 7.887 8.270 -0.038 0.075 0.477 37 F N 1.512 121.351 119.950 -0.185 0.000 2.420 37 F HA 0.625 5.408 4.527 0.158 -0.161 0.342 37 F C 0.260 176.020 175.800 -0.067 0.000 1.113 37 F CA -0.625 57.370 58.000 -0.009 0.000 1.059 37 F CB 2.316 41.309 39.000 -0.010 0.000 1.128 37 F HN 0.139 8.461 8.300 0.037 0.000 0.475 38 Y N 4.198 124.772 120.300 0.456 0.000 2.341 38 Y HA 0.152 4.906 4.550 0.341 0.000 0.338 38 Y C -1.364 174.844 175.900 0.512 0.000 0.965 38 Y CA -1.428 56.913 58.100 0.401 0.000 1.108 38 Y CB 2.629 41.168 38.460 0.131 0.000 1.180 38 Y HN 1.085 9.653 8.280 0.675 0.117 0.458 39 L N 4.660 126.137 121.223 0.424 0.000 2.331 39 L HA 0.377 4.758 4.340 -0.216 -0.171 0.278 39 L C -0.996 175.912 176.870 0.063 0.000 1.106 39 L CA -0.373 54.438 54.840 -0.049 0.000 0.824 39 L CB 1.413 43.214 42.059 -0.431 0.000 1.142 39 L HN 0.561 9.035 8.230 0.406 0.000 0.443 40 G N 4.529 113.234 108.800 -0.160 0.000 2.695 40 G HA2 0.637 4.171 3.960 -0.710 0.000 0.290 40 G HA3 0.637 4.491 3.960 -0.176 0.000 0.290 40 G C -2.404 172.301 174.900 -0.324 0.000 1.410 40 G CA 0.081 44.986 45.100 -0.325 0.000 0.844 40 G HN 0.733 8.887 8.290 -0.227 0.000 0.478 41 T N 3.148 117.524 114.554 -0.295 0.000 2.767 41 T HA 0.532 4.962 4.350 -0.191 -0.194 0.284 41 T C 0.036 174.590 174.700 -0.243 0.000 0.973 41 T CA -0.418 61.551 62.100 -0.218 0.000 0.996 41 T CB 1.173 69.952 68.868 -0.149 0.000 0.927 41 T HN 0.825 8.779 8.240 -0.303 0.104 0.456 42 I N 8.162 128.615 120.570 -0.194 0.000 2.556 42 I HA -0.077 4.120 4.170 -0.231 -0.166 0.284 42 I C 0.767 176.810 176.117 -0.124 0.000 1.114 42 I CA 1.604 62.805 61.300 -0.165 0.000 1.418 42 I CB -0.426 37.529 38.000 -0.075 0.000 1.394 42 I HN 0.892 9.003 8.210 -0.164 0.000 0.552 43 I N 2.786 123.259 120.570 -0.161 0.000 4.032 43 I HA 0.278 4.396 4.170 -0.086 0.000 0.313 43 I C -0.366 175.697 176.117 -0.090 0.000 1.272 43 I CA -0.238 60.987 61.300 -0.126 0.000 1.307 43 I CB 0.978 38.885 38.000 -0.154 0.000 1.155 43 I HN 0.823 8.896 8.210 -0.228 0.000 0.431 44 D N -0.630 119.694 120.400 -0.127 0.000 2.609 44 D HA 0.303 4.968 4.640 0.041 0.000 0.239 44 D C -2.440 173.902 176.300 0.070 0.000 1.229 44 D CA -0.513 53.477 54.000 -0.017 0.000 0.808 44 D CB 3.465 44.268 40.800 0.006 0.000 1.448 44 D HN -0.763 7.479 8.370 -0.213 0.000 0.433 45 Q N -0.020 119.895 119.800 0.191 0.000 2.389 45 Q HA 0.662 5.170 4.340 0.111 -0.101 0.277 45 Q C -1.502 174.541 176.000 0.073 0.000 1.082 45 Q CA -1.529 54.337 55.803 0.106 0.000 0.810 45 Q CB 4.328 33.091 28.738 0.041 0.000 1.374 45 Q HN 0.145 8.520 8.270 0.175 0.000 0.422 46 T N -1.137 113.344 114.554 -0.123 0.000 2.883 46 T HA 0.342 4.616 4.350 -0.126 0.000 0.284 46 T C -0.105 174.436 174.700 -0.265 0.000 1.041 46 T CA -2.703 59.276 62.100 -0.202 0.000 1.007 46 T CB 1.715 70.373 68.868 -0.350 0.000 1.220 46 T HN 0.588 8.674 8.240 -0.258 0.000 0.552 47 S N -3.273 112.328 115.700 -0.166 0.000 2.489 47 S HA 0.008 4.432 4.470 -0.077 0.000 0.228 47 S C -0.047 174.507 174.600 -0.078 0.000 0.995 47 S CA 2.159 60.301 58.200 -0.097 0.000 0.934 47 S CB 0.244 63.416 63.200 -0.047 0.000 0.771 47 S HN 0.287 8.509 8.310 -0.146 0.000 0.522 48 D N -3.682 116.645 120.400 -0.121 0.000 2.422 48 D HA 0.017 4.662 4.640 0.008 0.000 0.218 48 D C -0.801 175.492 176.300 -0.012 0.000 1.047 48 D CA 0.057 54.027 54.000 -0.051 0.000 0.885 48 D CB 1.508 42.265 40.800 -0.072 0.000 1.035 48 D HN -0.619 7.595 8.370 -0.181 0.048 0.502 49 Q N -2.838 116.908 119.800 -0.091 0.000 2.501 49 Q HA 0.462 5.041 4.340 0.226 -0.103 0.288 49 Q C -2.240 173.800 176.000 0.067 0.000 1.051 49 Q CA -0.744 55.129 55.803 0.116 0.000 0.788 49 Q CB 5.724 34.595 28.738 0.221 0.000 1.469 49 Q HN -0.239 7.904 8.270 -0.212 0.000 0.416 50 Y N -2.134 118.390 120.300 0.374 0.000 2.391 50 Y HA 0.239 5.081 4.550 0.327 -0.096 0.341 50 Y C -1.397 174.440 175.900 -0.105 0.000 0.965 50 Y CA -0.933 57.281 58.100 0.189 0.000 1.067 50 Y CB 3.175 41.614 38.460 -0.035 0.000 1.199 50 Y HN 1.025 9.480 8.280 0.480 0.113 0.450 51 L N 4.693 125.596 121.223 -0.532 0.000 2.283 51 L HA 0.383 4.267 4.340 -1.094 -0.200 0.287 51 L C -1.807 174.747 176.870 -0.528 0.000 1.073 51 L CA -0.589 53.624 54.840 -1.045 0.000 0.822 51 L CB 0.960 42.038 42.059 -1.636 0.000 1.186 51 L HN 1.000 8.884 8.230 -0.386 0.114 0.436 52 I N 6.771 127.059 120.570 -0.470 0.000 2.404 52 I HA 0.319 4.337 4.170 -0.449 -0.117 0.293 52 I C -1.468 174.289 176.117 -0.599 0.000 0.992 52 I CA -2.415 58.554 61.300 -0.550 0.000 1.149 52 I CB 0.624 38.179 38.000 -0.743 0.000 1.315 52 I HN 1.173 9.015 8.210 -0.434 0.108 0.446 53 R N 6.620 126.832 120.500 -0.480 0.000 2.215 53 R HA 0.674 5.163 4.340 -0.203 -0.270 0.336 53 R C -0.574 175.524 176.300 -0.336 0.000 0.996 53 R CA -1.850 54.068 56.100 -0.303 0.000 0.847 53 R CB 1.884 32.079 30.300 -0.175 0.000 1.127 53 R HN 0.975 8.883 8.270 -0.418 0.112 0.465 54 F N 6.094 125.997 119.950 -0.079 0.000 2.373 54 F HA -0.058 4.445 4.527 -0.041 0.000 0.302 54 F C 1.736 177.517 175.800 -0.033 0.000 1.247 54 F CA 0.524 58.495 58.000 -0.047 0.000 1.169 54 F CB 0.872 39.844 39.000 -0.047 0.000 1.309 54 F HN 0.902 9.189 8.300 0.156 0.106 0.537 55 D N -0.006 120.528 120.400 0.223 0.000 2.178 55 D HA -0.292 4.386 4.640 0.064 0.000 0.201 55 D C 0.324 176.685 176.300 0.101 0.000 0.980 55 D CA 2.932 57.003 54.000 0.119 0.000 0.842 55 D CB 0.303 41.178 40.800 0.125 0.000 0.948 55 D HN -0.007 8.561 8.370 0.330 0.000 0.472 56 D N -3.336 117.141 120.400 0.128 0.000 2.336 56 D HA -0.015 4.656 4.640 0.052 0.000 0.229 56 D C -0.105 176.230 176.300 0.058 0.000 1.061 56 D CA 0.347 54.388 54.000 0.068 0.000 0.875 56 D CB 0.132 40.949 40.800 0.028 0.000 0.904 56 D HN 0.017 8.480 8.370 0.197 0.025 0.525 57 Q N -5.645 114.202 119.800 0.078 0.000 2.362 57 Q HA -0.401 4.031 4.340 0.027 -0.075 0.220 57 Q C -1.600 174.429 176.000 0.048 0.000 0.713 57 Q CA 1.082 56.910 55.803 0.042 0.000 1.345 57 Q CB -2.322 26.426 28.738 0.016 0.000 1.570 57 Q HN -0.074 8.019 8.270 0.104 0.240 0.701 58 S N -0.105 115.654 115.700 0.099 0.000 2.565 58 S HA -0.072 4.419 4.470 0.035 0.000 0.276 58 S C -0.340 174.353 174.600 0.155 0.000 1.326 58 S CA 0.433 58.688 58.200 0.093 0.000 1.045 58 S CB 0.587 63.808 63.200 0.035 0.000 0.918 58 S HN -0.345 7.952 8.310 0.124 0.087 0.505 59 E N 3.485 123.712 120.200 0.044 0.000 2.158 59 E HA 0.750 5.256 4.350 -0.089 -0.209 0.271 59 E C -1.063 175.508 176.600 -0.049 0.000 0.911 59 E CA -1.271 55.095 56.400 -0.057 0.000 0.767 59 E CB 2.802 32.417 29.700 -0.142 0.000 1.120 59 E HN 0.308 8.678 8.360 0.017 0.000 0.405 60 Q N 4.422 124.186 119.800 -0.060 0.000 2.345 60 Q HA 0.269 4.610 4.340 0.003 0.000 0.275 60 Q C -1.859 174.073 176.000 -0.114 0.000 1.063 60 Q CA -2.100 53.706 55.803 0.005 0.000 0.819 60 Q CB 3.994 32.854 28.738 0.202 0.000 1.356 60 Q HN 0.376 8.571 8.270 -0.125 0.000 0.418 61 W N 4.314 125.647 121.300 0.055 0.000 2.387 61 W HA 0.208 5.087 4.660 0.031 -0.200 0.310 61 W C -0.208 176.345 176.519 0.058 0.000 1.181 61 W CA -0.321 57.046 57.345 0.037 0.000 1.333 61 W CB 0.263 29.729 29.460 0.010 0.000 1.286 61 W HN 0.438 8.766 8.180 0.247 0.000 0.455 62 C N 4.462 123.928 119.300 0.276 0.000 2.382 62 C HA 0.352 4.929 4.460 0.194 0.000 0.327 62 C C -0.508 174.629 174.990 0.245 0.000 1.250 62 C CA -1.467 57.680 59.018 0.215 0.000 1.707 62 C CB 2.971 30.809 27.740 0.163 0.000 2.272 62 C HN 1.150 9.415 8.230 0.236 0.106 0.506 63 E N 4.375 124.692 120.200 0.195 0.000 2.390 63 E HA 0.237 4.874 4.350 0.229 -0.149 0.261 63 E C -0.395 176.338 176.600 0.222 0.000 1.076 63 E CA -1.390 55.130 56.400 0.200 0.000 0.905 63 E CB 0.157 29.939 29.700 0.138 0.000 0.984 63 E HN 0.513 8.969 8.360 0.159 0.000 0.427 64 P HA -0.194 4.362 4.420 0.226 0.000 0.225 64 P C -0.023 177.403 177.300 0.211 0.000 1.148 64 P CA 2.075 65.348 63.100 0.287 0.000 0.779 64 P CB -0.223 31.709 31.700 0.387 0.000 0.780 65 D N -4.424 116.080 120.400 0.174 0.000 2.269 65 D HA -0.196 4.542 4.640 0.162 0.000 0.208 65 D C 0.497 176.897 176.300 0.167 0.000 0.963 65 D CA 2.038 56.130 54.000 0.154 0.000 0.864 65 D CB -1.146 39.725 40.800 0.119 0.000 0.936 65 D HN 0.201 8.617 8.370 0.166 0.054 0.505 66 K N -2.278 118.210 120.400 0.147 0.000 2.365 66 K HA 0.057 4.444 4.320 0.111 0.000 0.197 66 K C -0.832 175.914 176.600 0.242 0.000 1.042 66 K CA -0.418 55.953 56.287 0.141 0.000 0.987 66 K CB 0.492 33.046 32.500 0.089 0.000 0.779 66 K HN -0.141 8.033 8.250 0.139 0.160 0.484 67 L N -0.388 120.931 121.223 0.159 0.000 2.289 67 L HA 0.686 5.349 4.340 0.117 -0.253 0.285 67 L C -0.287 176.715 176.870 0.220 0.000 1.049 67 L CA -0.552 54.325 54.840 0.061 0.000 0.804 67 L CB 1.251 43.035 42.059 -0.457 0.000 1.195 67 L HN -0.921 7.214 8.230 0.139 0.178 0.428 68 R N 1.492 122.142 120.500 0.250 0.000 2.686 68 R HA 0.458 4.941 4.340 0.239 0.000 0.286 68 R C -0.709 175.735 176.300 0.239 0.000 0.969 68 R CA -3.593 52.645 56.100 0.229 0.000 0.898 68 R CB 2.355 32.713 30.300 0.097 0.000 1.183 68 R HN 0.507 8.930 8.270 0.255 0.000 0.456 69 K N 2.163 122.688 120.400 0.209 0.000 2.237 69 K HA 0.014 4.461 4.320 0.212 0.000 0.270 69 K C 1.307 177.980 176.600 0.121 0.000 1.015 69 K CA 0.157 56.541 56.287 0.161 0.000 0.949 69 K CB -0.103 32.437 32.500 0.067 0.000 0.976 69 K HN 0.433 8.783 8.250 0.166 0.000 0.472 70 L N 2.527 123.804 121.223 0.091 0.000 2.209 70 L HA -0.009 4.429 4.340 0.163 0.000 0.207 70 L C 0.793 177.697 176.870 0.058 0.000 1.094 70 L CA 1.913 56.807 54.840 0.090 0.000 0.790 70 L CB 0.068 42.147 42.059 0.032 0.000 0.932 70 L HN 0.621 8.894 8.230 0.071 0.000 0.447 71 G N -3.081 105.739 108.800 0.033 0.000 4.959 71 G HA2 0.230 4.196 3.960 0.011 0.000 0.297 71 G HA3 0.230 4.201 3.960 0.019 0.000 0.297 71 G C 0.588 175.491 174.900 0.005 0.000 1.351 71 G CA -0.827 44.283 45.100 0.017 0.000 1.016 71 G HN -0.205 8.104 8.290 0.031 0.000 0.592 72 G N 1.197 110.001 108.800 0.007 0.000 4.754 72 G HA2 -0.432 3.523 3.960 -0.009 0.000 0.222 72 G HA3 -0.432 3.526 3.960 -0.004 0.000 0.222 72 G C -0.757 174.131 174.900 -0.021 0.000 1.377 72 G CA -0.083 45.013 45.100 -0.006 0.000 0.942 72 G HN 0.147 8.447 8.290 0.017 0.000 0.671 73 G N -0.715 108.067 108.800 -0.030 0.000 3.019 73 G HA2 -0.206 3.702 3.960 -0.086 0.000 0.686 73 G HA3 -0.206 3.722 3.960 -0.053 0.000 0.686 73 G C -0.900 173.962 174.900 -0.063 0.000 1.056 73 G CA -0.499 44.565 45.100 -0.059 0.000 0.774 73 G HN -0.470 7.744 8.290 -0.020 0.064 0.583 74 S N 1.144 116.806 115.700 -0.063 0.000 2.556 74 S HA 0.224 4.667 4.470 -0.045 0.000 0.216 74 S C -0.466 174.092 174.600 -0.069 0.000 0.970 74 S CA 1.118 59.287 58.200 -0.053 0.000 0.912 74 S CB 0.450 63.628 63.200 -0.037 0.000 0.790 74 S HN 0.304 8.576 8.310 -0.062 0.000 0.504 75 S N 0.000 115.634 115.700 -0.110 0.000 2.498 75 S HA 0.000 4.405 4.470 -0.109 0.000 0.327 75 S CA 0.000 58.114 58.200 -0.143 0.000 1.107 75 S CB 0.000 63.132 63.200 -0.113 0.000 0.593 75 S HN 0.000 8.161 8.310 -0.128 0.072 0.517