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 1m9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ANATVKMGSD SGALVFEPST VTIKAGEEVK WVNNKLSPHN IVFAADGVDA DATA SEQUENCE DTAAKLSHKG LAFAAGESFT STFTEPGTYT YYCEPHRGAG MVGKVVVE 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 4.296 4.320 -0.040 0.000 0.244 1 A C 0.000 177.546 177.584 -0.063 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.978 19.000 -0.037 0.000 0.831 2 N N 2.677 121.332 118.700 -0.075 0.000 2.845 2 N HA -0.469 4.511 4.740 -0.119 -0.312 0.310 2 N C -0.801 174.636 175.510 -0.122 0.000 1.148 2 N CA 0.983 53.972 53.050 -0.102 0.000 0.752 2 N CB -0.001 38.434 38.487 -0.087 0.000 1.017 2 N HN 0.350 8.691 8.380 -0.066 0.000 0.583 3 A N 6.083 128.804 122.820 -0.164 0.000 2.288 3 A HA 0.400 4.625 4.320 -0.158 0.000 0.328 3 A C -1.511 175.910 177.584 -0.273 0.000 1.123 3 A CA -0.866 51.050 52.037 -0.201 0.000 0.861 3 A CB 3.010 21.880 19.000 -0.217 0.000 1.272 3 A HN 0.888 8.835 8.150 -0.181 0.095 0.490 4 T N -1.143 113.247 114.554 -0.274 0.000 2.868 4 T HA 0.221 4.432 4.350 -0.352 -0.073 0.306 4 T C -1.632 172.908 174.700 -0.267 0.000 1.224 4 T CA -0.605 61.331 62.100 -0.273 0.000 1.012 4 T CB 2.742 71.518 68.868 -0.154 0.000 1.221 4 T HN -0.016 8.082 8.240 -0.237 0.000 0.499 5 V N 0.471 120.256 119.914 -0.215 0.000 3.120 5 V HA 0.374 4.609 4.120 -0.030 -0.134 0.303 5 V C -2.424 173.747 176.094 0.129 0.000 1.238 5 V CA -2.082 60.182 62.300 -0.060 0.000 1.008 5 V CB 4.128 35.855 31.823 -0.159 0.000 1.064 5 V HN -0.106 7.982 8.190 -0.169 0.000 0.434 6 K N 5.560 126.075 120.400 0.191 0.000 2.307 6 K HA 0.568 5.187 4.320 0.197 -0.181 0.263 6 K C -0.429 176.372 176.600 0.335 0.000 0.973 6 K CA -1.575 54.842 56.287 0.217 0.000 0.846 6 K CB 1.807 34.393 32.500 0.144 0.000 1.100 6 K HN 0.658 8.897 8.250 0.175 0.117 0.438 7 M N 5.342 125.173 119.600 0.386 0.000 2.143 7 M HA -0.077 4.733 4.480 0.551 0.000 0.348 7 M C -0.341 176.226 176.300 0.445 0.000 1.375 7 M CA 0.663 56.262 55.300 0.499 0.000 1.124 7 M CB 0.075 32.994 32.600 0.533 0.000 1.669 7 M HN 1.066 9.432 8.290 0.313 0.112 0.469 8 G N 3.400 112.364 108.800 0.274 0.000 3.110 8 G HA2 -0.392 3.753 3.960 0.055 0.000 0.506 8 G HA3 -0.392 3.824 3.960 0.165 -0.157 0.506 8 G C -1.088 173.888 174.900 0.126 0.000 1.077 8 G CA -0.459 44.729 45.100 0.146 0.000 0.960 8 G HN 0.130 8.450 8.290 0.224 0.104 0.434 9 S N 1.971 117.718 115.700 0.079 0.000 2.569 9 S HA -0.154 4.645 4.470 0.098 -0.270 0.274 9 S C 1.393 176.027 174.600 0.057 0.000 1.353 9 S CA 0.071 58.315 58.200 0.072 0.000 1.023 9 S CB 1.359 64.588 63.200 0.048 0.000 0.876 9 S HN 0.018 8.354 8.310 0.043 0.000 0.540 10 D N 4.661 125.093 120.400 0.054 0.000 2.311 10 D HA -0.121 4.546 4.640 0.046 0.000 0.212 10 D C 0.469 176.786 176.300 0.027 0.000 0.972 10 D CA 2.524 56.549 54.000 0.041 0.000 0.887 10 D CB -0.517 40.306 40.800 0.037 0.000 0.915 10 D HN 0.145 8.909 8.370 0.060 -0.357 0.497 11 S N -2.481 113.231 115.700 0.021 0.000 2.603 11 S HA -0.049 4.427 4.470 0.009 0.000 0.220 11 S C 0.906 175.507 174.600 0.001 0.000 0.967 11 S CA -0.217 57.988 58.200 0.009 0.000 0.920 11 S CB 0.699 63.903 63.200 0.006 0.000 0.773 11 S HN -0.746 7.521 8.310 0.025 0.058 0.529 12 G N 1.023 109.825 108.800 0.003 0.000 2.141 12 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.242 12 G HA3 -0.395 3.558 3.960 -0.012 0.000 0.242 12 G C -1.537 173.341 174.900 -0.036 0.000 0.982 12 G CA 0.119 45.213 45.100 -0.010 0.000 0.662 12 G HN -0.022 8.092 8.290 0.016 0.186 0.527 13 A N -0.523 122.277 122.820 -0.033 0.000 2.331 13 A HA 0.189 4.461 4.320 -0.081 0.000 0.283 13 A C 0.282 177.817 177.584 -0.082 0.000 1.142 13 A CA -1.009 50.991 52.037 -0.061 0.000 0.812 13 A CB 0.934 19.908 19.000 -0.043 0.000 1.074 13 A HN -0.565 7.540 8.150 -0.013 0.037 0.497 14 L N 4.877 126.013 121.223 -0.146 0.000 2.530 14 L HA -0.092 4.171 4.340 -0.128 0.000 0.247 14 L C -1.264 175.484 176.870 -0.203 0.000 1.416 14 L CA -0.353 54.376 54.840 -0.184 0.000 1.202 14 L CB -3.358 38.482 42.059 -0.364 0.000 1.415 14 L HN 0.610 8.741 8.230 -0.165 0.000 0.443 15 V N -1.300 118.505 119.914 -0.181 0.000 3.012 15 V HA 0.227 3.965 4.120 -0.636 0.000 0.307 15 V C -2.233 173.793 176.094 -0.113 0.000 1.166 15 V CA -1.970 60.154 62.300 -0.293 0.000 0.974 15 V CB 4.338 36.082 31.823 -0.131 0.000 1.040 15 V HN 0.107 8.173 8.190 -0.090 0.070 0.428 16 F N 2.768 122.853 119.950 0.225 0.000 2.394 16 F HA 0.724 5.635 4.527 0.266 -0.224 0.340 16 F C -0.913 175.024 175.800 0.228 0.000 1.105 16 F CA -4.177 53.996 58.000 0.288 0.000 1.124 16 F CB 0.702 39.977 39.000 0.457 0.000 1.145 16 F HN 0.072 7.944 8.300 -0.714 0.000 0.505 17 E N -0.514 119.912 120.200 0.377 0.000 2.145 17 E HA 0.568 5.056 4.350 0.231 0.000 0.262 17 E C -1.901 174.790 176.600 0.152 0.000 0.883 17 E CA -3.876 52.660 56.400 0.227 0.000 0.748 17 E CB 0.743 30.534 29.700 0.152 0.000 1.140 17 E HN 0.744 9.210 8.360 0.369 0.116 0.417 18 P HA 0.178 4.689 4.420 0.152 0.000 0.279 18 P C -1.005 176.445 177.300 0.251 0.000 1.239 18 P CA -0.508 62.674 63.100 0.138 0.000 0.789 18 P CB 1.161 32.895 31.700 0.058 0.000 0.933 19 S N -0.931 114.974 115.700 0.342 0.000 2.593 19 S HA 0.012 5.000 4.470 0.845 -0.011 0.217 19 S C -0.853 173.965 174.600 0.363 0.000 0.966 19 S CA 0.595 59.115 58.200 0.535 0.000 0.914 19 S CB 0.776 64.264 63.200 0.481 0.000 0.776 19 S HN 0.197 8.671 8.310 0.273 0.000 0.523 20 T N 1.714 116.404 114.554 0.226 0.000 3.172 20 T HA 0.621 5.313 4.350 0.190 -0.228 0.320 20 T C -1.493 173.255 174.700 0.081 0.000 1.085 20 T CA -0.431 61.761 62.100 0.154 0.000 1.052 20 T CB 2.820 71.757 68.868 0.114 0.000 1.107 20 T HN -0.651 7.610 8.240 0.195 0.097 0.458 21 V N 5.092 125.031 119.914 0.041 0.000 3.188 21 V HA 0.426 4.542 4.120 -0.006 0.000 0.305 21 V C -2.146 173.930 176.094 -0.031 0.000 1.232 21 V CA -2.165 60.124 62.300 -0.017 0.000 1.043 21 V CB 3.881 35.657 31.823 -0.079 0.000 1.068 21 V HN 0.254 8.481 8.190 0.062 0.000 0.439 22 T N 5.704 120.235 114.554 -0.038 0.000 2.965 22 T HA 0.422 4.903 4.350 -0.045 -0.158 0.306 22 T C -0.934 173.742 174.700 -0.041 0.000 0.991 22 T CA -0.392 61.687 62.100 -0.036 0.000 1.001 22 T CB -0.354 68.504 68.868 -0.016 0.000 0.984 22 T HN -0.092 8.124 8.240 -0.040 0.000 0.446 23 I N 3.461 124.004 120.570 -0.045 0.000 3.294 23 I HA 0.541 4.768 4.170 -0.032 -0.075 0.311 23 I C -2.919 173.188 176.117 -0.018 0.000 1.111 23 I CA -2.403 58.878 61.300 -0.032 0.000 0.976 23 I CB 4.074 42.060 38.000 -0.023 0.000 1.260 23 I HN 0.703 8.878 8.210 -0.058 0.000 0.474 24 K N -1.308 119.090 120.400 -0.005 0.000 2.371 24 K HA 0.402 4.745 4.320 0.008 -0.018 0.251 24 K C -0.452 176.162 176.600 0.022 0.000 0.934 24 K CA -2.141 54.150 56.287 0.007 0.000 0.798 24 K CB 1.872 34.375 32.500 0.004 0.000 1.204 24 K HN 0.451 9.091 8.250 -0.008 -0.395 0.427 25 A N 5.680 128.523 122.820 0.038 0.000 2.116 25 A HA -0.522 3.901 4.320 0.086 -0.051 0.327 25 A C 0.294 177.907 177.584 0.048 0.000 0.883 25 A CA 1.995 54.067 52.037 0.059 0.000 1.423 25 A CB -2.008 17.026 19.000 0.055 0.000 0.662 25 A HN 0.360 8.505 8.150 0.036 0.026 0.285 26 G N 3.432 112.268 108.800 0.060 0.000 2.231 26 G HA2 -0.385 3.591 3.960 0.027 0.000 0.206 26 G HA3 -0.385 3.583 3.960 0.013 0.000 0.206 26 G C -0.458 174.436 174.900 -0.009 0.000 0.996 26 G CA -0.455 44.659 45.100 0.024 0.000 0.645 26 G HN 0.538 8.782 8.290 0.100 0.106 0.498 27 E N 0.108 120.309 120.200 0.002 0.000 2.376 27 E HA 0.108 4.422 4.350 -0.060 0.000 0.254 27 E C -1.531 175.022 176.600 -0.078 0.000 1.213 27 E CA -0.009 56.370 56.400 -0.036 0.000 0.945 27 E CB 1.034 30.719 29.700 -0.025 0.000 1.057 27 E HN -0.472 7.843 8.360 0.029 0.062 0.479 28 E N -1.199 118.914 120.200 -0.144 0.000 2.370 28 E HA 0.389 4.552 4.350 -0.438 -0.076 0.259 28 E C -1.657 174.786 176.600 -0.262 0.000 0.947 28 E CA -1.985 54.248 56.400 -0.278 0.000 0.809 28 E CB 3.447 32.975 29.700 -0.287 0.000 1.300 28 E HN -0.016 8.268 8.360 -0.127 0.000 0.419 29 V N -0.405 119.267 119.914 -0.404 0.000 2.509 29 V HA 0.200 4.079 4.120 -0.501 -0.059 0.289 29 V C -1.647 174.047 176.094 -0.667 0.000 1.026 29 V CA -0.289 61.669 62.300 -0.570 0.000 0.872 29 V CB 2.401 33.834 31.823 -0.650 0.000 1.017 29 V HN 1.060 8.834 8.190 -0.510 0.110 0.436 30 K N 6.183 126.271 120.400 -0.520 0.000 3.127 30 K HA 0.360 4.473 4.320 -0.345 0.000 0.236 30 K C -1.096 175.370 176.600 -0.222 0.000 1.271 30 K CA -1.618 54.461 56.287 -0.347 0.000 1.224 30 K CB -1.093 31.265 32.500 -0.236 0.000 1.482 30 K HN 0.364 8.252 8.250 -0.430 0.104 0.435 31 W N -1.822 119.331 121.300 -0.246 0.000 2.377 31 W HA -0.152 4.738 4.660 -0.061 -0.267 0.341 31 W C -0.819 175.667 176.519 -0.055 0.000 1.240 31 W CA -2.497 54.786 57.345 -0.102 0.000 1.311 31 W CB -0.792 28.663 29.460 -0.008 0.000 1.175 31 W HN -0.613 7.015 8.180 -0.814 0.063 0.571 32 V N 0.192 120.237 119.914 0.218 0.000 2.914 32 V HA 0.530 4.855 4.120 0.067 -0.165 0.314 32 V C -0.996 175.134 176.094 0.061 0.000 1.084 32 V CA -2.266 60.092 62.300 0.097 0.000 0.963 32 V CB 3.817 35.665 31.823 0.041 0.000 1.025 32 V HN 0.886 9.219 8.190 0.239 0.000 0.432 33 N N 3.499 122.132 118.700 -0.113 0.000 2.430 33 N HA -0.045 4.268 4.740 -0.711 0.000 0.265 33 N C -1.146 174.310 175.510 -0.090 0.000 1.100 33 N CA 0.661 53.459 53.050 -0.420 0.000 0.961 33 N CB 0.780 38.918 38.487 -0.583 0.000 1.075 33 N HN 0.529 8.848 8.380 -0.102 0.000 0.478 34 N N 6.690 125.484 118.700 0.157 0.000 2.200 34 N HA 0.123 4.925 4.740 0.104 0.000 0.233 34 N C -1.121 174.529 175.510 0.234 0.000 1.236 34 N CA 0.525 53.680 53.050 0.174 0.000 0.845 34 N CB 2.967 41.533 38.487 0.132 0.000 1.257 34 N HN 0.769 9.347 8.380 0.331 0.000 0.472 35 K N -2.218 118.388 120.400 0.345 0.000 2.556 35 K HA 0.197 4.601 4.320 0.140 0.000 0.274 35 K C -1.694 174.895 176.600 -0.018 0.000 0.966 35 K CA -0.941 55.434 56.287 0.147 0.000 0.865 35 K CB 2.543 35.093 32.500 0.083 0.000 1.444 35 K HN -0.242 8.337 8.250 0.548 0.000 0.433 36 L N -0.247 120.961 121.223 -0.024 0.000 3.954 36 L HA -0.337 3.994 4.340 -0.015 0.000 0.462 36 L C -0.996 175.814 176.870 -0.100 0.000 1.195 36 L CA 0.536 55.344 54.840 -0.053 0.000 0.739 36 L CB -0.758 41.260 42.059 -0.069 0.000 1.599 36 L HN 0.546 8.787 8.230 0.019 0.000 0.838 37 S N -0.392 115.237 115.700 -0.118 0.000 2.550 37 S HA -0.062 4.106 4.470 -0.502 0.000 0.285 37 S C -0.674 173.951 174.600 0.042 0.000 1.326 37 S CA -0.426 57.721 58.200 -0.088 0.000 1.037 37 S CB 0.072 63.392 63.200 0.201 0.000 0.838 37 S HN -0.304 7.964 8.310 -0.026 0.026 0.519 38 P HA 0.336 5.075 4.420 0.306 -0.135 0.277 38 P C -1.869 175.344 177.300 -0.145 0.000 1.276 38 P CA -0.094 63.070 63.100 0.107 0.000 0.788 38 P CB 1.498 33.280 31.700 0.136 0.000 1.114 39 H N -6.457 112.602 119.070 -0.017 0.000 3.016 39 H HA 0.442 4.876 4.556 -0.203 0.000 0.362 39 H C -2.004 173.285 175.328 -0.065 0.000 1.233 39 H CA -2.270 53.745 56.048 -0.055 0.000 1.124 39 H CB 2.461 32.265 29.762 0.071 0.000 1.850 39 H HN 0.597 9.047 8.280 0.457 0.104 0.549 40 N N -0.398 118.331 118.700 0.047 0.000 2.610 40 N HA 0.163 4.836 4.740 -0.111 0.000 0.264 40 N C -2.734 172.682 175.510 -0.157 0.000 1.348 40 N CA -0.885 52.109 53.050 -0.094 0.000 0.819 40 N CB 3.016 41.418 38.487 -0.142 0.000 1.521 40 N HN -0.038 8.376 8.380 0.056 0.000 0.497 41 I N 0.933 121.252 120.570 -0.418 0.000 2.542 41 I HA 0.263 4.327 4.170 -0.374 -0.118 0.278 41 I C -1.976 173.738 176.117 -0.671 0.000 1.069 41 I CA -1.296 59.648 61.300 -0.594 0.000 1.100 41 I CB 0.969 38.407 38.000 -0.936 0.000 1.204 41 I HN 0.356 8.274 8.210 -0.487 0.000 0.470 42 V N 3.141 122.671 119.914 -0.640 0.000 2.444 42 V HA 0.568 4.392 4.120 -0.493 0.000 0.294 42 V C -1.930 173.904 176.094 -0.433 0.000 1.022 42 V CA -2.527 59.371 62.300 -0.669 0.000 0.850 42 V CB 1.643 32.772 31.823 -1.157 0.000 0.992 42 V HN 0.810 8.602 8.190 -0.663 0.000 0.426 43 F N 6.887 126.742 119.950 -0.158 0.000 2.378 43 F HA 0.123 4.906 4.527 0.199 -0.136 0.319 43 F C 0.638 176.540 175.800 0.171 0.000 1.155 43 F CA 0.598 58.665 58.000 0.111 0.000 1.157 43 F CB 1.916 41.059 39.000 0.239 0.000 1.252 43 F HN 0.452 8.962 8.300 0.349 0.000 0.550 44 A N 0.493 123.557 122.820 0.406 0.000 2.195 44 A HA 0.007 4.542 4.320 0.359 0.000 0.210 44 A C -0.515 177.210 177.584 0.235 0.000 1.165 44 A CA -0.034 52.197 52.037 0.324 0.000 0.806 44 A CB 0.390 19.548 19.000 0.264 0.000 0.847 44 A HN 0.619 8.894 8.150 0.399 0.114 0.482 45 A N -3.088 119.868 122.820 0.227 0.000 3.009 45 A HA -0.286 4.067 4.320 0.056 0.000 0.264 45 A C -0.537 177.061 177.584 0.024 0.000 1.408 45 A CA 0.475 52.570 52.037 0.096 0.000 0.789 45 A CB -2.331 16.722 19.000 0.089 0.000 1.040 45 A HN 0.156 8.535 8.150 0.344 -0.022 0.576 46 D N -1.065 119.346 120.400 0.018 0.000 2.292 46 D HA -0.330 4.330 4.640 0.033 0.000 0.205 46 D C 0.605 176.869 176.300 -0.060 0.000 0.994 46 D CA 2.393 56.389 54.000 -0.007 0.000 0.897 46 D CB 0.154 40.967 40.800 0.023 0.000 0.907 46 D HN 0.173 8.598 8.370 0.091 0.000 0.467 47 G N -4.067 104.658 108.800 -0.125 0.000 3.009 47 G HA2 0.165 4.093 3.960 -0.053 0.000 0.183 47 G HA3 0.165 4.122 3.960 -0.118 -0.069 0.183 47 G C -1.616 173.238 174.900 -0.077 0.000 1.613 47 G CA 0.481 45.523 45.100 -0.096 0.000 0.910 47 G HN -0.230 7.907 8.290 -0.180 0.044 0.785 48 V N 0.548 120.407 119.914 -0.091 0.000 3.451 48 V HA 0.174 4.272 4.120 -0.038 0.000 0.288 48 V C -1.117 174.945 176.094 -0.054 0.000 1.502 48 V CA -0.852 61.417 62.300 -0.052 0.000 1.026 48 V CB 1.466 33.273 31.823 -0.026 0.000 0.840 48 V HN -0.265 8.446 8.190 -0.128 -0.598 0.437 49 D N 1.462 121.797 120.400 -0.108 0.000 2.362 49 D HA -0.063 4.576 4.640 -0.002 0.000 0.242 49 D C -0.593 175.688 176.300 -0.031 0.000 1.132 49 D CA 0.689 54.653 54.000 -0.059 0.000 0.907 49 D CB 1.795 42.554 40.800 -0.069 0.000 1.195 49 D HN -0.273 8.492 8.370 -0.198 -0.514 0.429 50 A N 3.736 126.572 122.820 0.026 0.000 2.981 50 A HA 0.031 4.368 4.320 0.028 0.000 0.280 50 A C 0.872 178.491 177.584 0.058 0.000 1.743 50 A CA -0.540 51.519 52.037 0.036 0.000 1.430 50 A CB -0.721 18.299 19.000 0.034 0.000 1.085 50 A HN 0.393 8.573 8.150 0.049 0.000 0.597 51 D N 3.621 124.057 120.400 0.060 0.000 2.228 51 D HA -0.268 4.405 4.640 0.055 0.000 0.203 51 D C 1.074 177.422 176.300 0.080 0.000 0.988 51 D CA 3.157 57.209 54.000 0.087 0.000 0.864 51 D CB -0.683 40.225 40.800 0.181 0.000 0.928 51 D HN 0.099 8.429 8.370 0.028 0.056 0.469 52 T N -0.798 113.802 114.554 0.078 0.000 3.139 52 T HA -0.239 4.154 4.350 0.072 0.000 0.267 52 T C -0.106 174.620 174.700 0.044 0.000 1.164 52 T CA 1.903 64.041 62.100 0.065 0.000 1.075 52 T CB -0.514 68.392 68.868 0.062 0.000 0.904 52 T HN 0.121 8.394 8.240 0.080 0.015 0.540 53 A N -2.026 120.817 122.820 0.038 0.000 2.551 53 A HA 0.214 4.553 4.320 0.032 0.000 0.252 53 A C -1.665 175.927 177.584 0.013 0.000 1.199 53 A CA -0.014 52.038 52.037 0.026 0.000 0.972 53 A CB 1.385 20.393 19.000 0.014 0.000 1.153 53 A HN -0.126 7.845 8.150 0.042 0.204 0.559 54 A N -2.171 120.660 122.820 0.018 0.000 2.635 54 A HA 0.309 4.589 4.320 -0.066 0.000 0.279 54 A C -1.712 175.981 177.584 0.182 0.000 1.122 54 A CA -0.173 51.840 52.037 -0.039 0.000 0.965 54 A CB 2.052 20.955 19.000 -0.162 0.000 1.221 54 A HN 0.008 8.043 8.150 0.025 0.131 0.566 55 K N -3.424 117.090 120.400 0.191 0.000 2.444 55 K HA 0.318 4.520 4.320 -0.197 0.000 0.252 55 K C -1.702 174.632 176.600 -0.444 0.000 0.993 55 K CA -1.257 54.987 56.287 -0.072 0.000 0.847 55 K CB 2.851 35.401 32.500 0.083 0.000 1.340 55 K HN -0.775 7.534 8.250 0.097 0.000 0.446 56 L N 0.282 120.928 121.223 -0.961 0.000 1.961 56 L HA -0.119 3.917 4.340 -0.507 0.000 0.209 56 L C -0.025 176.653 176.870 -0.320 0.000 1.075 56 L CA 2.312 56.752 54.840 -0.665 0.000 0.749 56 L CB 0.723 42.366 42.059 -0.694 0.000 0.890 56 L HN 0.739 8.198 8.230 -1.092 0.115 0.433 57 S N -6.718 108.774 115.700 -0.347 0.000 2.798 57 S HA 0.006 4.363 4.470 -0.188 0.000 0.277 57 S C -0.497 173.912 174.600 -0.318 0.000 0.840 57 S CA -0.720 57.343 58.200 -0.229 0.000 0.967 57 S CB 0.954 64.103 63.200 -0.085 0.000 1.219 57 S HN -0.612 7.413 8.310 -0.476 0.000 0.481 58 H N 2.508 121.531 119.070 -0.079 0.000 2.573 58 H HA 0.001 4.510 4.556 -0.079 0.000 0.279 58 H C -0.075 175.230 175.328 -0.038 0.000 1.066 58 H CA 1.847 57.864 56.048 -0.052 0.000 1.179 58 H CB -0.249 29.509 29.762 -0.005 0.000 1.303 58 H HN 0.346 8.694 8.280 0.112 0.000 0.626 59 K N -3.010 117.385 120.400 -0.009 0.000 2.601 59 K HA 0.116 4.432 4.320 -0.006 0.000 0.214 59 K C -0.124 176.449 176.600 -0.045 0.000 1.628 59 K CA -0.001 56.278 56.287 -0.013 0.000 1.036 59 K CB 1.498 34.004 32.500 0.010 0.000 1.352 59 K HN -0.486 7.545 8.250 -0.063 0.180 0.607 60 G N 0.164 108.912 108.800 -0.086 0.000 2.554 60 G HA2 -0.106 3.829 3.960 -0.043 0.000 0.238 60 G HA3 -0.106 3.779 3.960 -0.125 0.000 0.238 60 G C -1.541 173.319 174.900 -0.066 0.000 1.259 60 G CA 0.357 45.407 45.100 -0.083 0.000 0.843 60 G HN -0.502 7.574 8.290 -0.124 0.140 0.582 61 L N -0.193 121.027 121.223 -0.004 0.000 2.505 61 L HA 0.141 4.627 4.340 0.020 -0.134 0.259 61 L C -1.588 175.365 176.870 0.138 0.000 0.952 61 L CA -0.081 54.792 54.840 0.055 0.000 0.840 61 L CB 4.382 46.484 42.059 0.072 0.000 1.358 61 L HN -0.167 8.075 8.230 0.020 0.000 0.409 62 A N 3.044 125.955 122.820 0.153 0.000 2.277 62 A HA 0.557 5.057 4.320 0.091 -0.126 0.318 62 A C -1.187 176.572 177.584 0.291 0.000 1.339 62 A CA -1.525 50.578 52.037 0.111 0.000 0.875 62 A CB 1.095 20.048 19.000 -0.078 0.000 1.158 62 A HN 1.068 9.201 8.150 0.153 0.108 0.514 63 F N 2.506 122.523 119.950 0.112 0.000 2.680 63 F HA 0.301 4.948 4.527 0.200 0.000 0.290 63 F C -2.320 173.558 175.800 0.131 0.000 1.114 63 F CA -1.669 56.413 58.000 0.138 0.000 1.333 63 F CB 2.302 41.346 39.000 0.074 0.000 1.091 63 F HN 0.791 9.513 8.300 0.140 -0.338 0.606 64 A N -0.122 122.199 122.820 -0.831 0.000 2.317 64 A HA 0.339 4.448 4.320 -0.351 0.000 0.327 64 A C -1.538 175.886 177.584 -0.267 0.000 1.178 64 A CA -1.972 49.712 52.037 -0.588 0.000 0.817 64 A CB 1.699 20.178 19.000 -0.869 0.000 1.189 64 A HN 0.244 8.216 8.150 -1.074 -0.466 0.489 65 A N 4.146 126.896 122.820 -0.117 0.000 2.540 65 A HA -0.283 4.245 4.320 -0.027 -0.225 0.264 65 A C 0.976 178.510 177.584 -0.082 0.000 1.080 65 A CA 0.892 52.898 52.037 -0.052 0.000 0.776 65 A CB -1.181 17.819 19.000 -0.000 0.000 1.011 65 A HN 0.559 8.654 8.150 -0.093 0.000 0.514 66 G N 5.298 114.046 108.800 -0.086 0.000 2.231 66 G HA2 -0.362 3.570 3.960 -0.047 0.000 0.206 66 G HA3 -0.362 3.560 3.960 -0.063 0.000 0.206 66 G C 0.023 174.870 174.900 -0.088 0.000 0.996 66 G CA -0.517 44.540 45.100 -0.071 0.000 0.645 66 G HN 0.568 8.789 8.290 -0.097 0.011 0.498 67 E N 1.324 121.442 120.200 -0.137 0.000 2.425 67 E HA -0.017 4.286 4.350 -0.078 0.000 0.258 67 E C -1.374 175.193 176.600 -0.055 0.000 1.151 67 E CA 1.146 57.481 56.400 -0.108 0.000 0.958 67 E CB 1.257 30.868 29.700 -0.150 0.000 0.968 67 E HN -0.191 8.007 8.360 -0.183 0.052 0.451 68 S N -1.218 114.487 115.700 0.008 0.000 2.587 68 S HA 0.122 4.704 4.470 0.101 -0.050 0.269 68 S C -1.635 173.056 174.600 0.153 0.000 1.154 68 S CA -0.525 57.717 58.200 0.071 0.000 0.824 68 S CB 2.195 65.411 63.200 0.028 0.000 1.118 68 S HN -0.110 8.210 8.310 0.016 0.000 0.462 69 F N 2.366 122.342 119.950 0.042 0.000 2.601 69 F HA 0.485 5.019 4.527 0.012 0.000 0.309 69 F C -2.364 173.515 175.800 0.131 0.000 1.089 69 F CA -0.910 57.108 58.000 0.030 0.000 0.940 69 F CB 3.765 42.743 39.000 -0.036 0.000 1.273 69 F HN 0.291 8.708 8.300 0.195 0.000 0.450 70 T N 3.189 117.392 114.554 -0.585 0.000 2.885 70 T HA 0.245 4.326 4.350 -0.635 -0.112 0.285 70 T C -1.202 173.126 174.700 -0.621 0.000 1.019 70 T CA -1.990 59.744 62.100 -0.609 0.000 1.010 70 T CB 2.025 70.714 68.868 -0.298 0.000 1.022 70 T HN -0.072 8.038 8.240 -0.217 0.000 0.466 71 S N 5.945 121.328 115.700 -0.528 0.000 2.536 71 S HA 0.351 4.603 4.470 -0.364 0.000 0.287 71 S C -1.909 172.199 174.600 -0.820 0.000 1.101 71 S CA -1.305 56.590 58.200 -0.507 0.000 0.950 71 S CB 3.286 66.364 63.200 -0.203 0.000 1.056 71 S HN 0.882 8.790 8.310 -0.488 0.109 0.481 72 T N 5.730 119.745 114.554 -0.900 0.000 2.937 72 T HA 0.547 4.557 4.350 -0.793 -0.135 0.297 72 T C -1.245 173.050 174.700 -0.674 0.000 0.991 72 T CA -0.114 61.539 62.100 -0.746 0.000 0.990 72 T CB 2.323 70.982 68.868 -0.348 0.000 0.991 72 T HN 0.342 8.137 8.240 -0.743 0.000 0.440 73 F N 3.561 123.449 119.950 -0.102 0.000 2.601 73 F HA 0.452 4.993 4.527 0.022 0.000 0.309 73 F C -1.764 174.029 175.800 -0.011 0.000 1.089 73 F CA -2.897 55.078 58.000 -0.041 0.000 0.940 73 F CB 1.475 40.418 39.000 -0.095 0.000 1.273 73 F HN 0.465 8.576 8.300 -0.315 0.000 0.450 74 T N 2.363 117.093 114.554 0.294 0.000 3.275 74 T HA 0.154 4.660 4.350 0.157 -0.062 0.298 74 T C -0.728 174.087 174.700 0.192 0.000 0.988 74 T CA -0.414 61.800 62.100 0.189 0.000 0.936 74 T CB 0.439 69.373 68.868 0.110 0.000 1.159 74 T HN 0.428 9.025 8.240 0.340 -0.153 0.519 75 E N 3.480 123.851 120.200 0.284 0.000 2.044 75 E HA 0.360 4.782 4.350 0.120 0.000 0.282 75 E C -1.765 174.957 176.600 0.203 0.000 1.031 75 E CA -3.070 53.440 56.400 0.183 0.000 0.824 75 E CB 0.107 29.861 29.700 0.091 0.000 1.076 75 E HN -0.477 8.174 8.360 0.484 0.000 0.395 76 P HA -0.236 4.516 4.420 0.110 -0.267 0.258 76 P C -0.815 176.551 177.300 0.110 0.000 1.187 76 P CA 0.083 63.246 63.100 0.104 0.000 0.767 76 P CB -0.450 31.289 31.700 0.065 0.000 0.770 77 G N 3.881 112.763 108.800 0.137 0.000 2.369 77 G HA2 -0.118 3.901 3.960 0.097 0.000 0.293 77 G HA3 -0.118 3.919 3.960 0.127 0.000 0.293 77 G C -2.866 172.166 174.900 0.219 0.000 1.301 77 G CA -0.123 45.062 45.100 0.141 0.000 0.913 77 G HN 0.349 9.078 8.290 0.123 -0.365 0.540 78 T N 2.072 116.753 114.554 0.212 0.000 2.797 78 T HA 0.689 5.262 4.350 0.184 -0.113 0.279 78 T C -0.974 173.955 174.700 0.383 0.000 0.991 78 T CA -1.419 60.822 62.100 0.234 0.000 0.979 78 T CB 0.907 69.849 68.868 0.124 0.000 0.943 78 T HN -0.071 8.261 8.240 0.155 0.000 0.444 79 Y N 4.862 125.206 120.300 0.073 0.000 2.409 79 Y HA 0.343 5.265 4.550 0.160 -0.276 0.343 79 Y C -1.763 174.299 175.900 0.271 0.000 0.973 79 Y CA -4.167 54.050 58.100 0.195 0.000 1.064 79 Y CB 1.859 40.466 38.460 0.245 0.000 1.207 79 Y HN 0.771 9.134 8.280 0.307 0.101 0.452 80 T N 4.689 119.466 114.554 0.371 0.000 2.910 80 T HA 0.376 4.921 4.350 0.083 -0.145 0.293 80 T C -0.868 173.835 174.700 0.004 0.000 1.015 80 T CA 0.494 62.684 62.100 0.150 0.000 1.094 80 T CB 0.786 69.720 68.868 0.111 0.000 0.968 80 T HN 0.600 9.623 8.240 0.374 -0.559 0.521 81 Y N -0.317 119.783 120.300 -0.333 0.000 2.689 81 Y HA 0.847 5.332 4.550 -0.368 -0.156 0.333 81 Y C -3.259 172.593 175.900 -0.079 0.000 1.208 81 Y CA -2.167 55.600 58.100 -0.555 0.000 1.055 81 Y CB 3.068 40.580 38.460 -1.579 0.000 1.304 81 Y HN 0.527 8.453 8.280 -0.589 0.000 0.455 82 Y N -5.661 114.514 120.300 -0.209 0.000 2.779 82 Y HA 0.525 5.288 4.550 0.192 -0.099 0.340 82 Y C -2.836 173.131 175.900 0.110 0.000 1.252 82 Y CA -1.826 56.285 58.100 0.018 0.000 1.072 82 Y CB 1.400 39.842 38.460 -0.029 0.000 1.343 82 Y HN 0.484 8.435 8.280 -0.549 0.000 0.450 83 C N 1.997 121.473 119.300 0.293 0.000 2.251 83 C HA 0.483 5.150 4.460 -0.040 -0.231 0.323 83 C C 0.841 175.941 174.990 0.183 0.000 1.241 83 C CA -2.223 56.863 59.018 0.115 0.000 1.601 83 C CB 0.272 28.074 27.740 0.103 0.000 2.251 83 C HN 0.798 9.158 8.230 0.389 0.104 0.488 84 E N 8.002 128.262 120.200 0.101 0.000 2.055 84 E HA -0.331 4.288 4.350 0.449 0.000 0.209 84 E C -0.889 175.778 176.600 0.112 0.000 1.036 84 E CA 4.756 61.277 56.400 0.201 0.000 0.849 84 E CB -2.273 27.492 29.700 0.109 0.000 0.767 84 E HN 0.226 8.883 8.360 -0.078 -0.344 0.461 85 P HA -0.025 4.425 4.420 0.051 0.000 0.242 85 P C -0.436 176.965 177.300 0.168 0.000 1.197 85 P CA 1.220 64.316 63.100 -0.007 0.000 0.765 85 P CB -0.126 31.495 31.700 -0.131 0.000 0.936 86 H N -3.489 115.598 119.070 0.028 0.000 3.233 86 H HA 0.288 4.829 4.556 -0.024 0.000 0.263 86 H C 1.379 176.700 175.328 -0.012 0.000 1.168 86 H CA -1.306 54.735 56.048 -0.012 0.000 1.159 86 H CB 1.140 30.871 29.762 -0.052 0.000 1.593 86 H HN -0.291 7.859 8.280 0.093 0.186 0.580 87 R N 3.259 123.844 120.500 0.142 0.000 2.162 87 R HA -0.402 3.983 4.340 0.074 0.000 0.245 87 R C 1.973 178.264 176.300 -0.016 0.000 1.129 87 R CA 4.195 60.325 56.100 0.050 0.000 0.940 87 R CB -0.269 30.017 30.300 -0.024 0.000 0.875 87 R HN 0.014 8.395 8.270 0.184 0.000 0.437 88 G N -3.122 105.670 108.800 -0.012 0.000 2.559 88 G HA2 -0.149 3.784 3.960 -0.045 0.000 0.216 88 G HA3 -0.149 3.799 3.960 -0.020 0.000 0.216 88 G C -0.109 174.773 174.900 -0.029 0.000 1.126 88 G CA 0.686 45.769 45.100 -0.028 0.000 0.778 88 G HN 0.503 8.800 8.290 0.011 0.000 0.543 89 A N -0.328 122.475 122.820 -0.028 0.000 2.267 89 A HA 0.357 4.642 4.320 -0.058 0.000 0.213 89 A C -0.004 177.537 177.584 -0.072 0.000 1.192 89 A CA -0.499 51.502 52.037 -0.059 0.000 0.851 89 A CB 0.673 19.615 19.000 -0.096 0.000 0.881 89 A HN -0.437 7.520 8.150 -0.002 0.192 0.494 90 G N -2.358 106.406 108.800 -0.059 0.000 2.168 90 G HA2 -0.209 3.719 3.960 -0.054 0.000 0.197 90 G HA3 -0.209 3.706 3.960 -0.076 0.000 0.197 90 G C -0.035 174.794 174.900 -0.119 0.000 0.997 90 G CA -0.325 44.732 45.100 -0.072 0.000 0.658 90 G HN -0.357 7.739 8.290 -0.039 0.170 0.513 91 M N 3.487 123.012 119.600 -0.124 0.000 3.706 91 M HA 0.051 4.244 4.480 -0.587 -0.065 0.204 91 M C -2.241 173.991 176.300 -0.114 0.000 1.455 91 M CA 0.381 55.495 55.300 -0.310 0.000 1.659 91 M CB -1.028 31.468 32.600 -0.172 0.000 1.076 91 M HN -0.290 7.878 8.290 -0.047 0.094 0.577 92 V N 0.813 120.735 119.914 0.015 0.000 2.876 92 V HA 0.656 5.077 4.120 0.296 -0.123 0.312 92 V C -1.468 174.737 176.094 0.185 0.000 1.085 92 V CA -2.539 59.865 62.300 0.173 0.000 0.945 92 V CB 3.937 35.780 31.823 0.033 0.000 1.017 92 V HN -0.193 7.875 8.190 -0.093 0.066 0.428 93 G N 5.589 114.229 108.800 -0.266 0.000 2.606 93 G HA2 0.393 4.352 3.960 -0.002 0.000 0.300 93 G HA3 0.393 4.239 3.960 -0.350 -0.096 0.300 93 G C -3.104 171.518 174.900 -0.464 0.000 1.360 93 G CA 0.083 44.976 45.100 -0.345 0.000 0.783 93 G HN 0.694 8.650 8.290 -0.558 0.000 0.484 94 K N -0.318 120.090 120.400 0.013 0.000 2.565 94 K HA 0.585 5.164 4.320 0.191 -0.145 0.249 94 K C -1.523 175.233 176.600 0.259 0.000 0.958 94 K CA -0.573 55.815 56.287 0.169 0.000 0.806 94 K CB 4.200 36.755 32.500 0.091 0.000 1.194 94 K HN -0.326 8.002 8.250 0.130 0.000 0.434 95 V N 5.452 125.517 119.914 0.252 0.000 2.716 95 V HA 0.299 4.545 4.120 0.022 -0.112 0.304 95 V C -1.212 174.837 176.094 -0.075 0.000 1.053 95 V CA -1.770 60.546 62.300 0.025 0.000 0.984 95 V CB 1.601 33.334 31.823 -0.150 0.000 1.021 95 V HN 1.024 9.286 8.190 0.305 0.111 0.467 96 V N 3.744 123.578 119.914 -0.135 0.000 2.638 96 V HA 0.314 4.522 4.120 -0.065 -0.127 0.306 96 V C -1.155 174.842 176.094 -0.161 0.000 1.052 96 V CA -1.359 60.882 62.300 -0.099 0.000 0.885 96 V CB 2.739 34.549 31.823 -0.021 0.000 0.999 96 V HN 0.417 8.541 8.190 -0.111 0.000 0.424 97 V N 1.107 120.942 119.914 -0.132 0.000 2.361 97 V HA 0.704 4.953 4.120 -0.075 -0.174 0.252 97 V C -1.254 174.847 176.094 0.012 0.000 0.986 97 V CA -2.079 60.170 62.300 -0.085 0.000 1.033 97 V CB 0.167 31.888 31.823 -0.169 0.000 1.282 97 V HN 0.714 8.861 8.190 -0.071 0.000 0.514 98 E N 0.000 120.205 120.200 0.009 0.000 2.725 98 E HA 0.000 4.425 4.350 0.022 -0.061 0.291 98 E CA 0.000 56.412 56.400 0.020 0.000 0.976 98 E CB 0.000 29.720 29.700 0.033 0.000 0.812 98 E HN 0.000 8.272 8.360 -0.008 0.083 0.440