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 1yji_9_A DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LECVTAELKP NSRLCCQIIM TPELDGIVVD DATA SEQUENCE VPDRQW 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 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 1 S C 0.000 174.574 174.600 -0.043 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 K N 5.027 125.396 120.400 -0.053 0.000 2.315 2 K HA 0.152 4.638 4.320 -0.054 -0.199 0.291 2 K C -0.555 175.949 176.600 -0.160 0.000 1.074 2 K CA -0.311 55.929 56.287 -0.077 0.000 0.936 2 K CB -0.172 32.294 32.500 -0.057 0.000 1.049 2 K HN 0.442 8.672 8.250 -0.033 0.000 0.471 3 V N 7.491 127.305 119.914 -0.167 0.000 2.311 3 V HA 0.114 3.999 4.120 -0.392 0.000 0.275 3 V C -1.058 174.820 176.094 -0.360 0.000 1.022 3 V CA -0.365 61.743 62.300 -0.319 0.000 0.830 3 V CB 0.848 32.494 31.823 -0.294 0.000 1.012 3 V HN -0.252 7.878 8.190 -0.100 0.000 0.452 4 V N 8.654 128.336 119.914 -0.386 0.000 2.394 4 V HA 0.373 4.678 4.120 -0.111 -0.252 0.282 4 V C -1.157 174.731 176.094 -0.344 0.000 1.031 4 V CA -1.553 60.599 62.300 -0.247 0.000 0.881 4 V CB 1.481 33.217 31.823 -0.146 0.000 0.982 4 V HN 0.767 8.713 8.190 -0.407 0.000 0.451 5 Y N 6.814 127.103 120.300 -0.017 0.000 2.353 5 Y HA 0.147 4.820 4.550 0.009 -0.118 0.340 5 Y C -0.574 175.334 175.900 0.013 0.000 0.972 5 Y CA -1.018 57.089 58.100 0.012 0.000 1.157 5 Y CB 0.744 39.233 38.460 0.050 0.000 1.157 5 Y HN 0.227 8.518 8.280 0.195 0.106 0.495 6 V N 6.274 126.269 119.914 0.135 0.000 2.348 6 V HA 0.198 4.489 4.120 0.072 -0.128 0.270 6 V C -0.224 175.938 176.094 0.114 0.000 1.037 6 V CA -0.921 61.434 62.300 0.092 0.000 0.872 6 V CB -0.132 31.728 31.823 0.062 0.000 1.002 6 V HN 1.301 9.427 8.190 0.109 0.129 0.464 7 S N 8.891 124.633 115.700 0.070 0.000 2.562 7 S HA 0.149 4.728 4.470 0.181 0.000 0.256 7 S C 0.614 175.265 174.600 0.085 0.000 1.248 7 S CA -0.410 57.831 58.200 0.067 0.000 0.988 7 S CB 1.922 65.037 63.200 -0.141 0.000 1.035 7 S HN 0.074 8.406 8.310 0.037 0.000 0.548 8 H N -1.783 117.315 119.070 0.046 0.000 2.355 8 H HA -0.070 4.523 4.556 0.063 0.000 0.303 8 H C -0.194 175.157 175.328 0.037 0.000 1.061 8 H CA 1.564 57.642 56.048 0.049 0.000 1.368 8 H CB -0.431 29.359 29.762 0.047 0.000 1.412 8 H HN 0.204 8.323 8.280 -0.269 0.000 0.523 9 D N -1.339 118.883 120.400 -0.296 0.000 2.378 9 D HA -0.036 4.580 4.640 -0.040 0.000 0.227 9 D C 0.592 176.839 176.300 -0.087 0.000 1.012 9 D CA 0.028 53.942 54.000 -0.143 0.000 0.905 9 D CB -0.541 40.144 40.800 -0.192 0.000 0.895 9 D HN -0.256 7.585 8.370 -0.882 0.000 0.532 10 G N -1.413 107.342 108.800 -0.074 0.000 2.176 10 G HA2 -0.461 3.496 3.960 -0.005 0.000 0.232 10 G HA3 -0.461 3.487 3.960 -0.020 0.000 0.232 10 G C -0.092 174.787 174.900 -0.036 0.000 0.986 10 G CA -0.222 44.861 45.100 -0.029 0.000 0.643 10 G HN -0.059 8.092 8.290 -0.088 0.087 0.522 11 T N 2.503 117.013 114.554 -0.072 0.000 2.867 11 T HA -0.197 4.133 4.350 -0.034 0.000 0.297 11 T C -0.669 174.026 174.700 -0.009 0.000 0.989 11 T CA 1.213 63.284 62.100 -0.049 0.000 1.159 11 T CB 0.283 69.102 68.868 -0.082 0.000 0.928 11 T HN -0.359 7.979 8.240 -0.127 -0.174 0.538 12 R N 5.014 125.521 120.500 0.011 0.000 2.758 12 R HA 0.852 5.465 4.340 0.063 -0.236 0.265 12 R C -0.339 176.000 176.300 0.065 0.000 1.016 12 R CA -1.795 54.331 56.100 0.043 0.000 1.040 12 R CB 2.797 33.113 30.300 0.026 0.000 1.152 12 R HN 0.109 8.381 8.270 0.003 0.000 0.503 13 R N 0.718 121.290 120.500 0.121 0.000 2.569 13 R HA 0.243 4.636 4.340 0.089 0.000 0.293 13 R C -1.598 174.808 176.300 0.176 0.000 1.186 13 R CA -0.454 55.737 56.100 0.150 0.000 0.956 13 R CB 2.421 32.834 30.300 0.189 0.000 1.196 13 R HN 0.066 8.418 8.270 0.137 0.000 0.444 14 E N 4.915 125.169 120.200 0.089 0.000 2.174 14 E HA 0.353 4.921 4.350 0.013 -0.210 0.282 14 E C -1.113 175.524 176.600 0.062 0.000 0.992 14 E CA -0.553 55.874 56.400 0.045 0.000 0.803 14 E CB 1.059 30.765 29.700 0.009 0.000 1.090 14 E HN 0.184 8.583 8.360 0.066 0.000 0.396 15 L N 2.845 124.105 121.223 0.060 0.000 2.422 15 L HA 0.344 4.719 4.340 0.059 0.000 0.263 15 L C -1.428 175.454 176.870 0.020 0.000 1.110 15 L CA -1.815 53.064 54.840 0.064 0.000 1.065 15 L CB 2.369 44.504 42.059 0.126 0.000 1.701 15 L HN 0.217 8.349 8.230 0.023 0.112 0.548 16 D N 0.855 121.269 120.400 0.022 0.000 2.358 16 D HA 0.358 5.215 4.640 -0.006 -0.221 0.253 16 D C -1.095 175.210 176.300 0.008 0.000 1.288 16 D CA -0.690 53.313 54.000 0.006 0.000 0.950 16 D CB 0.835 41.639 40.800 0.008 0.000 1.197 16 D HN 0.129 8.520 8.370 0.036 0.000 0.550 17 V N 5.040 124.953 119.914 -0.002 0.000 2.350 17 V HA 0.202 4.327 4.120 0.009 0.000 0.276 17 V C -1.149 174.942 176.094 -0.004 0.000 1.028 17 V CA -1.350 60.950 62.300 0.000 0.000 0.860 17 V CB 0.846 32.665 31.823 -0.007 0.000 0.990 17 V HN 0.203 8.383 8.190 -0.016 0.000 0.453 18 A N 8.534 131.354 122.820 0.000 0.000 2.346 18 A HA -0.060 4.261 4.320 0.001 0.000 0.255 18 A C -0.720 176.864 177.584 -0.000 0.000 1.113 18 A CA -0.462 51.575 52.037 0.001 0.000 0.798 18 A CB 0.580 19.581 19.000 0.001 0.000 1.073 18 A HN 0.531 8.682 8.150 0.002 0.000 0.502 19 D N -2.559 117.842 120.400 0.002 0.000 2.414 19 D HA -0.142 4.758 4.640 0.004 -0.257 0.242 19 D C 1.446 177.746 176.300 0.001 0.000 1.129 19 D CA 0.534 54.535 54.000 0.003 0.000 0.885 19 D CB -0.071 40.732 40.800 0.005 0.000 1.198 19 D HN -0.213 8.159 8.370 0.003 0.000 0.437 20 G N 1.357 110.157 108.800 0.000 0.000 2.253 20 G HA2 -0.494 3.465 3.960 -0.001 0.000 0.251 20 G HA3 -0.494 3.465 3.960 -0.002 0.000 0.251 20 G C -0.750 174.146 174.900 -0.005 0.000 0.998 20 G CA 0.263 45.362 45.100 -0.002 0.000 0.621 20 G HN 0.096 8.388 8.290 0.002 0.000 0.524 21 V N 2.447 122.357 119.914 -0.006 0.000 2.583 21 V HA -0.086 4.146 4.120 -0.011 -0.119 0.287 21 V C -0.551 175.534 176.094 -0.015 0.000 1.051 21 V CA 0.056 62.350 62.300 -0.010 0.000 1.010 21 V CB 1.011 32.830 31.823 -0.007 0.000 0.988 21 V HN -0.768 7.324 8.190 -0.004 0.095 0.478 22 S N 4.824 120.511 115.700 -0.022 0.000 2.585 22 S HA 0.454 5.058 4.470 -0.027 -0.149 0.277 22 S C 1.432 176.011 174.600 -0.035 0.000 1.241 22 S CA -1.789 56.392 58.200 -0.031 0.000 1.041 22 S CB 2.180 65.356 63.200 -0.039 0.000 0.987 22 S HN 0.073 8.716 8.310 -0.023 -0.347 0.512 23 L N 2.891 124.092 121.223 -0.037 0.000 2.051 23 L HA -0.329 4.033 4.340 0.037 0.000 0.214 23 L C 2.020 178.858 176.870 -0.053 0.000 1.076 23 L CA 2.976 57.814 54.840 -0.003 0.000 0.758 23 L CB -0.355 41.699 42.059 -0.010 0.000 0.890 23 L HN 0.625 8.830 8.230 -0.041 0.000 0.433 24 M N -1.896 117.617 119.600 -0.146 0.000 2.108 24 M HA -0.410 3.784 4.480 -0.477 0.000 0.261 24 M C 1.705 177.911 176.300 -0.157 0.000 1.066 24 M CA 1.954 57.099 55.300 -0.258 0.000 1.107 24 M CB -0.853 31.625 32.600 -0.204 0.000 1.356 24 M HN -0.629 7.579 8.290 -0.119 0.010 0.406 25 Q N -1.702 118.047 119.800 -0.085 0.000 1.993 25 Q HA -0.363 3.946 4.340 -0.052 0.000 0.202 25 Q C 2.507 178.487 176.000 -0.033 0.000 0.984 25 Q CA 2.936 58.709 55.803 -0.050 0.000 0.837 25 Q CB -0.078 28.641 28.738 -0.031 0.000 0.902 25 Q HN -0.650 7.471 8.270 -0.074 0.104 0.423 26 A N -0.671 122.145 122.820 -0.007 0.000 1.986 26 A HA -0.411 3.920 4.320 0.018 0.000 0.220 26 A C 1.378 178.966 177.584 0.007 0.000 1.171 26 A CA 2.856 54.909 52.037 0.027 0.000 0.640 26 A CB -0.781 18.271 19.000 0.087 0.000 0.811 26 A HN -0.473 7.675 8.150 -0.003 0.000 0.451 27 A N -2.846 119.945 122.820 -0.048 0.000 2.076 27 A HA -0.237 3.975 4.320 -0.180 0.000 0.220 27 A C 1.922 179.478 177.584 -0.046 0.000 1.160 27 A CA 2.844 54.810 52.037 -0.118 0.000 0.653 27 A CB -0.719 18.158 19.000 -0.205 0.000 0.801 27 A HN -0.167 7.839 8.150 -0.061 0.107 0.455 28 V N -2.884 117.009 119.914 -0.034 0.000 3.235 28 V HA -0.151 3.966 4.120 -0.005 0.000 0.259 28 V C 1.247 177.334 176.094 -0.011 0.000 1.133 28 V CA 2.627 64.918 62.300 -0.015 0.000 1.128 28 V CB -0.292 31.521 31.823 -0.016 0.000 0.757 28 V HN 0.427 8.421 8.190 -0.044 0.170 0.469 29 S N 0.286 115.981 115.700 -0.009 0.000 2.414 29 S HA -0.141 4.327 4.470 -0.003 0.000 0.227 29 S C 1.349 175.948 174.600 -0.001 0.000 1.022 29 S CA 2.421 60.620 58.200 -0.002 0.000 0.958 29 S CB 0.738 63.941 63.200 0.006 0.000 0.797 29 S HN -0.201 7.934 8.310 -0.010 0.169 0.493 30 N N -0.929 117.768 118.700 -0.006 0.000 2.205 30 N HA 0.071 4.810 4.740 -0.002 0.000 0.201 30 N C -1.192 174.306 175.510 -0.020 0.000 1.128 30 N CA 0.311 53.356 53.050 -0.008 0.000 0.867 30 N CB 1.241 39.727 38.487 -0.002 0.000 0.996 30 N HN -0.733 7.622 8.380 -0.011 0.019 0.503 31 G N -0.414 108.374 108.800 -0.021 0.000 2.415 31 G HA2 -0.276 3.695 3.960 -0.008 0.000 0.283 31 G HA3 -0.276 3.675 3.960 -0.016 0.000 0.283 31 G C -1.037 173.844 174.900 -0.032 0.000 1.014 31 G CA 0.814 45.903 45.100 -0.018 0.000 1.323 31 G HN -0.656 7.520 8.290 -0.018 0.103 0.502 32 I N -1.908 118.643 120.570 -0.032 0.000 3.673 32 I HA -0.000 4.118 4.170 -0.087 0.000 0.281 32 I C -0.537 175.578 176.117 -0.004 0.000 1.182 32 I CA -0.191 61.071 61.300 -0.063 0.000 1.391 32 I CB 1.902 39.783 38.000 -0.198 0.000 1.383 32 I HN 0.408 8.494 8.210 -0.012 0.117 0.456 33 Y N 0.449 120.658 120.300 -0.151 0.000 2.313 33 Y HA -0.050 4.445 4.550 -0.091 0.000 0.332 33 Y C -0.287 175.570 175.900 -0.071 0.000 1.071 33 Y CA 0.277 58.316 58.100 -0.101 0.000 1.169 33 Y CB 0.868 39.273 38.460 -0.091 0.000 1.192 33 Y HN -0.749 7.668 8.280 0.227 0.000 0.487 34 D N 3.516 123.914 120.400 -0.002 0.000 2.781 34 D HA 0.138 4.784 4.640 0.010 0.000 0.254 34 D C -0.939 175.366 176.300 0.009 0.000 1.213 34 D CA -0.205 53.794 54.000 -0.003 0.000 0.994 34 D CB -1.373 39.407 40.800 -0.034 0.000 1.019 34 D HN 0.357 8.674 8.370 -0.088 0.000 0.514 35 I N -0.974 119.622 120.570 0.043 0.000 2.951 35 I HA 0.080 4.253 4.170 0.006 0.000 0.304 35 I C -1.273 174.863 176.117 0.031 0.000 1.550 35 I CA -0.400 60.917 61.300 0.028 0.000 0.947 35 I CB 2.725 40.743 38.000 0.030 0.000 1.351 35 I HN -0.635 7.572 8.210 0.070 0.045 0.548 36 V N 4.933 124.852 119.914 0.008 0.000 3.542 36 V HA 0.151 4.270 4.120 -0.000 0.000 0.296 36 V C -1.530 174.560 176.094 -0.008 0.000 1.364 36 V CA -0.511 61.788 62.300 -0.002 0.000 1.118 36 V CB 0.484 32.301 31.823 -0.010 0.000 0.972 36 V HN 0.189 8.378 8.190 -0.002 0.000 0.430 37 G N -1.172 107.628 108.800 0.001 0.000 3.391 37 G HA2 -0.435 3.526 3.960 0.002 0.000 0.675 37 G HA3 -0.435 3.515 3.960 -0.017 0.000 0.675 37 G C 0.294 175.176 174.900 -0.030 0.000 0.899 37 G CA -0.394 44.699 45.100 -0.011 0.000 0.755 37 G HN -0.571 7.655 8.290 0.015 0.074 0.475 38 D N 5.548 125.919 120.400 -0.049 0.000 2.137 38 D HA -0.196 4.409 4.640 -0.059 0.000 0.189 38 D C 0.988 177.261 176.300 -0.045 0.000 0.998 38 D CA 2.644 56.607 54.000 -0.062 0.000 0.839 38 D CB 0.325 41.067 40.800 -0.097 0.000 0.962 38 D HN 0.028 8.365 8.370 -0.055 0.000 0.446 39 C N -3.656 115.620 119.300 -0.040 0.000 2.511 39 C HA 0.157 4.601 4.460 -0.028 0.000 0.300 39 C C 1.550 176.525 174.990 -0.025 0.000 1.393 39 C CA -1.705 57.295 59.018 -0.029 0.000 1.637 39 C CB -1.131 26.595 27.740 -0.023 0.000 1.637 39 C HN -0.461 7.742 8.230 -0.045 0.000 0.595 40 G N 1.291 110.076 108.800 -0.026 0.000 2.200 40 G HA2 -0.427 3.782 3.960 -0.023 0.000 0.267 40 G HA3 -0.427 3.520 3.960 -0.021 0.000 0.267 40 G C -0.154 174.730 174.900 -0.026 0.000 0.993 40 G CA 0.722 45.808 45.100 -0.024 0.000 0.701 40 G HN 0.644 8.645 8.290 -0.030 0.272 0.524 41 G N -2.478 106.306 108.800 -0.028 0.000 2.132 41 G HA2 -0.370 3.569 3.960 -0.035 0.000 0.228 41 G HA3 -0.370 3.567 3.960 -0.038 0.000 0.228 41 G C -0.716 174.169 174.900 -0.024 0.000 1.000 41 G CA -0.304 44.776 45.100 -0.032 0.000 0.693 41 G HN -0.367 7.812 8.290 -0.027 0.095 0.515 42 S N 0.634 116.322 115.700 -0.019 0.000 2.596 42 S HA 0.041 4.504 4.470 -0.013 0.000 0.248 42 S C 0.706 175.301 174.600 -0.009 0.000 1.162 42 S CA -1.265 56.927 58.200 -0.013 0.000 1.185 42 S CB -0.042 63.151 63.200 -0.012 0.000 0.833 42 S HN -0.175 7.947 8.310 -0.020 0.176 0.472 43 A N 2.823 125.638 122.820 -0.008 0.000 1.978 43 A HA -0.338 3.982 4.320 0.002 0.000 0.260 43 A C -0.971 176.615 177.584 0.002 0.000 1.340 43 A CA 1.135 53.172 52.037 -0.000 0.000 0.740 43 A CB -1.785 17.217 19.000 0.004 0.000 1.189 43 A HN -0.288 7.764 8.150 -0.013 0.091 0.299 44 S N -1.941 113.758 115.700 -0.001 0.000 2.865 44 S HA 0.035 4.509 4.470 0.007 0.000 0.229 44 S C -0.414 174.181 174.600 -0.009 0.000 0.759 44 S CA 0.136 58.335 58.200 -0.001 0.000 1.142 44 S CB 0.734 63.931 63.200 -0.006 0.000 1.380 44 S HN 0.119 8.427 8.310 -0.005 0.000 0.525 45 C N -2.526 116.768 119.300 -0.010 0.000 3.312 45 C HA 0.283 4.723 4.460 -0.033 0.000 0.332 45 C C -1.273 173.708 174.990 -0.016 0.000 1.340 45 C CA -0.877 58.121 59.018 -0.034 0.000 1.265 45 C CB 2.151 29.850 27.740 -0.068 0.000 1.563 45 C HN -0.564 7.666 8.230 -0.000 0.000 0.471 46 A N 0.029 122.820 122.820 -0.048 0.000 2.345 46 A HA 0.027 4.396 4.320 0.081 0.000 0.225 46 A C 0.354 177.929 177.584 -0.015 0.000 1.243 46 A CA 0.296 52.344 52.037 0.017 0.000 0.875 46 A CB 0.102 19.157 19.000 0.092 0.000 0.929 46 A HN 0.412 8.491 8.150 -0.118 0.000 0.502 47 T N 2.209 116.718 114.554 -0.076 0.000 2.665 47 T HA -0.263 4.209 4.350 -0.109 -0.187 0.268 47 T C 1.233 175.984 174.700 0.085 0.000 1.035 47 T CA 3.797 65.870 62.100 -0.047 0.000 1.151 47 T CB -0.128 68.709 68.868 -0.052 0.000 0.862 47 T HN -0.491 7.606 8.240 -0.095 0.087 0.438 48 C N 0.187 119.543 119.300 0.094 0.000 2.687 48 C HA 0.102 4.751 4.460 0.316 0.000 0.465 48 C C -1.508 173.551 174.990 0.114 0.000 1.304 48 C CA -3.059 56.046 59.018 0.145 0.000 1.620 48 C CB -3.386 24.366 27.740 0.021 0.000 2.212 48 C HN 0.052 8.310 8.230 0.046 0.000 0.616 49 H N 4.904 123.993 119.070 0.032 0.000 2.944 49 H HA 0.151 4.672 4.556 -0.059 0.000 0.278 49 H C -0.728 174.497 175.328 -0.171 0.000 1.083 49 H CA 0.540 56.554 56.048 -0.056 0.000 1.479 49 H CB -0.276 29.479 29.762 -0.012 0.000 1.486 49 H HN -0.605 7.733 8.280 0.227 0.078 0.493 50 V N 3.336 122.835 119.914 -0.691 0.000 3.206 50 V HA 0.438 4.004 4.120 -0.924 0.000 0.305 50 V C -3.209 172.410 176.094 -0.791 0.000 1.257 50 V CA -2.042 59.832 62.300 -0.711 0.000 1.057 50 V CB 3.845 35.568 31.823 -0.167 0.000 1.075 50 V HN -0.450 7.454 8.190 -0.477 0.000 0.443 51 Y N -0.322 119.910 120.300 -0.114 0.000 2.345 51 Y HA 0.212 4.731 4.550 -0.051 0.000 0.331 51 Y C -0.826 175.064 175.900 -0.017 0.000 0.959 51 Y CA -2.116 55.951 58.100 -0.055 0.000 1.204 51 Y CB 1.132 39.571 38.460 -0.036 0.000 1.135 51 Y HN 0.791 8.786 8.280 -0.278 0.118 0.477 52 V N 5.386 125.374 119.914 0.123 0.000 2.498 52 V HA -0.113 4.024 4.120 0.029 0.000 0.279 52 V C -0.073 176.088 176.094 0.112 0.000 1.048 52 V CA -0.472 61.872 62.300 0.074 0.000 0.967 52 V CB 0.557 32.416 31.823 0.059 0.000 0.988 52 V HN 0.391 8.660 8.190 0.131 0.000 0.473 53 N N 6.902 125.663 118.700 0.102 0.000 2.294 53 N HA -0.246 4.560 4.740 0.109 0.000 0.263 53 N C 0.588 176.199 175.510 0.169 0.000 1.281 53 N CA 0.557 53.691 53.050 0.141 0.000 0.846 53 N CB 1.284 39.875 38.487 0.172 0.000 1.061 53 N HN 0.443 8.852 8.380 0.048 0.000 0.478 54 E N 1.847 122.114 120.200 0.111 0.000 2.526 54 E HA -0.276 4.124 4.350 0.083 0.000 0.206 54 E C -0.232 176.403 176.600 0.060 0.000 1.139 54 E CA 1.530 57.978 56.400 0.079 0.000 0.913 54 E CB -0.998 28.730 29.700 0.047 0.000 0.868 54 E HN 0.596 9.010 8.360 0.090 0.000 0.564 55 A N -3.492 119.387 122.820 0.100 0.000 2.197 55 A HA 0.044 4.305 4.320 -0.099 0.000 0.210 55 A C -0.668 176.752 177.584 -0.273 0.000 1.180 55 A CA 1.253 53.249 52.037 -0.070 0.000 0.846 55 A CB 0.916 19.875 19.000 -0.069 0.000 0.884 55 A HN -0.696 7.577 8.150 0.205 0.000 0.487 56 F N -4.473 115.473 119.950 -0.007 0.000 2.724 56 F HA 0.115 4.635 4.527 -0.012 0.000 0.306 56 F C 0.937 176.733 175.800 -0.007 0.000 1.100 56 F CA 1.128 59.121 58.000 -0.012 0.000 1.255 56 F CB 1.490 40.477 39.000 -0.023 0.000 1.072 56 F HN -0.028 8.506 8.300 0.390 0.000 0.589 57 T N -0.621 114.022 114.554 0.147 0.000 2.857 57 T HA -0.296 4.112 4.350 0.096 0.000 0.266 57 T C 1.425 176.154 174.700 0.047 0.000 1.048 57 T CA 4.322 66.477 62.100 0.090 0.000 1.139 57 T CB -0.225 68.692 68.868 0.081 0.000 0.874 57 T HN -0.634 7.698 8.240 0.153 0.000 0.455 58 D N -2.246 118.164 120.400 0.017 0.000 2.349 58 D HA -0.039 4.606 4.640 0.007 0.000 0.224 58 D C 0.033 176.323 176.300 -0.017 0.000 1.029 58 D CA 1.173 55.171 54.000 -0.003 0.000 0.879 58 D CB -0.788 40.001 40.800 -0.019 0.000 0.906 58 D HN 0.462 8.839 8.370 0.010 0.000 0.528 59 K N -2.414 117.975 120.400 -0.017 0.000 2.367 59 K HA 0.061 4.362 4.320 -0.031 0.000 0.198 59 K C 0.552 177.161 176.600 0.015 0.000 1.132 59 K CA 0.363 56.635 56.287 -0.025 0.000 0.941 59 K CB 1.688 34.137 32.500 -0.084 0.000 1.052 59 K HN -0.750 7.299 8.250 0.000 0.201 0.507 60 V N 2.563 122.506 119.914 0.048 0.000 3.083 60 V HA 0.049 4.198 4.120 0.048 0.000 0.306 60 V C -1.906 174.208 176.094 0.034 0.000 1.077 60 V CA -2.015 60.317 62.300 0.054 0.000 1.073 60 V CB 1.117 32.989 31.823 0.082 0.000 1.081 60 V HN -0.205 8.023 8.190 0.063 0.000 0.474 61 P HA -0.109 4.320 4.420 0.016 0.000 0.257 61 P C -1.722 175.590 177.300 0.021 0.000 1.269 61 P CA 0.085 63.196 63.100 0.019 0.000 1.122 61 P CB -1.473 30.235 31.700 0.014 0.000 1.285 62 A N 5.152 127.985 122.820 0.022 0.000 2.500 62 A HA -0.074 4.264 4.320 0.029 0.000 0.285 62 A C -0.533 177.064 177.584 0.021 0.000 1.183 62 A CA -0.264 51.787 52.037 0.024 0.000 0.851 62 A CB -0.244 18.770 19.000 0.023 0.000 1.091 62 A HN -0.274 7.888 8.150 0.019 0.000 0.521 63 A N 4.728 127.561 122.820 0.022 0.000 2.555 63 A HA -0.184 4.146 4.320 0.016 0.000 0.233 63 A C -0.054 177.542 177.584 0.020 0.000 1.060 63 A CA -0.194 51.855 52.037 0.019 0.000 0.759 63 A CB 0.661 19.673 19.000 0.020 0.000 0.995 63 A HN 0.062 8.226 8.150 0.024 0.000 0.506 64 N N 1.601 120.311 118.700 0.017 0.000 2.240 64 N HA -0.206 4.544 4.740 0.016 0.000 0.250 64 N C 1.111 176.634 175.510 0.020 0.000 1.316 64 N CA -0.211 52.849 53.050 0.017 0.000 0.894 64 N CB 0.517 39.012 38.487 0.014 0.000 1.101 64 N HN -0.168 8.221 8.380 0.015 0.000 0.491 65 E N -2.980 117.231 120.200 0.020 0.000 2.516 65 E HA -0.240 4.126 4.350 0.026 0.000 0.199 65 E C 1.563 178.177 176.600 0.024 0.000 1.069 65 E CA 1.826 58.240 56.400 0.023 0.000 0.876 65 E CB -0.745 28.967 29.700 0.020 0.000 0.843 65 E HN 0.479 8.849 8.360 0.017 0.000 0.530 66 R N -1.215 119.298 120.500 0.021 0.000 2.075 66 R HA -0.282 4.070 4.340 0.020 0.000 0.232 66 R C 2.407 178.722 176.300 0.026 0.000 1.126 66 R CA 3.248 59.361 56.100 0.021 0.000 0.963 66 R CB -0.273 30.037 30.300 0.016 0.000 0.858 66 R HN 0.081 8.260 8.270 0.019 0.102 0.435 67 E N -1.407 118.810 120.200 0.029 0.000 2.122 67 E HA -0.126 4.246 4.350 0.036 0.000 0.190 67 E C 1.987 178.615 176.600 0.047 0.000 0.977 67 E CA 2.565 58.987 56.400 0.038 0.000 0.820 67 E CB -0.482 29.241 29.700 0.038 0.000 0.770 67 E HN -0.740 7.636 8.360 0.027 0.000 0.462 68 I N -0.470 120.127 120.570 0.045 0.000 2.236 68 I HA -0.470 3.736 4.170 0.060 0.000 0.249 68 I C 2.055 178.202 176.117 0.049 0.000 1.102 68 I CA 3.245 64.575 61.300 0.050 0.000 1.365 68 I CB -0.759 37.265 38.000 0.041 0.000 1.051 68 I HN -0.554 7.679 8.210 0.039 0.000 0.420 69 G N -2.761 106.064 108.800 0.042 0.000 2.464 69 G HA2 -0.210 3.773 3.960 0.039 0.000 0.217 69 G HA3 -0.210 3.770 3.960 0.034 0.000 0.217 69 G C 0.037 174.966 174.900 0.048 0.000 1.138 69 G CA 1.492 46.616 45.100 0.040 0.000 0.793 69 G HN -0.599 7.695 8.290 0.037 0.018 0.539 70 M N -0.447 119.184 119.600 0.051 0.000 2.236 70 M HA -0.138 4.377 4.480 0.059 0.000 0.266 70 M C 2.459 178.807 176.300 0.080 0.000 1.070 70 M CA 2.630 57.966 55.300 0.061 0.000 1.137 70 M CB 0.189 32.820 32.600 0.052 0.000 1.378 70 M HN -0.437 7.728 8.290 0.048 0.153 0.426 71 L N -1.461 119.813 121.223 0.085 0.000 2.265 71 L HA -0.304 4.119 4.340 0.138 0.000 0.215 71 L C 1.745 178.672 176.870 0.096 0.000 1.117 71 L CA 2.496 57.404 54.840 0.112 0.000 0.782 71 L CB -0.655 41.474 42.059 0.118 0.000 0.914 71 L HN 0.759 8.921 8.230 0.074 0.113 0.441 72 E N -1.042 119.203 120.200 0.074 0.000 2.494 72 E HA -0.146 4.238 4.350 0.057 0.000 0.193 72 E C 0.243 176.875 176.600 0.053 0.000 1.074 72 E CA 1.599 58.034 56.400 0.057 0.000 0.867 72 E CB -0.122 29.605 29.700 0.045 0.000 0.924 72 E HN -0.397 7.857 8.360 0.068 0.147 0.502 73 C N -0.029 119.314 119.300 0.072 0.000 2.849 73 C HA 0.242 4.741 4.460 0.066 0.000 0.271 73 C C -1.356 173.715 174.990 0.135 0.000 1.519 73 C CA -1.481 57.591 59.018 0.090 0.000 1.783 73 C CB 1.273 29.073 27.740 0.100 0.000 2.869 73 C HN -0.115 7.929 8.230 0.082 0.235 0.527 74 V N -3.645 116.320 119.914 0.086 0.000 3.109 74 V HA 0.254 4.560 4.120 0.309 0.000 0.317 74 V C -0.635 175.397 176.094 -0.103 0.000 1.074 74 V CA -1.229 61.118 62.300 0.078 0.000 1.033 74 V CB 1.466 33.241 31.823 -0.080 0.000 1.111 74 V HN -0.996 7.229 8.190 0.058 0.000 0.458 75 T N 0.425 114.832 114.554 -0.245 0.000 3.054 75 T HA 0.092 4.214 4.350 -0.380 0.000 0.255 75 T C -0.366 174.186 174.700 -0.246 0.000 1.035 75 T CA 0.630 62.476 62.100 -0.422 0.000 0.941 75 T CB 0.669 69.013 68.868 -0.873 0.000 1.026 75 T HN 0.268 8.466 8.240 -0.070 0.000 0.533 76 A N 0.409 123.079 122.820 -0.250 0.000 2.288 76 A HA 0.278 4.584 4.320 -0.023 0.000 0.328 76 A C -1.615 176.006 177.584 0.061 0.000 1.123 76 A CA -1.464 50.526 52.037 -0.078 0.000 0.861 76 A CB 1.771 20.752 19.000 -0.032 0.000 1.272 76 A HN -0.631 7.232 8.150 -0.394 0.050 0.490 77 E N 0.130 120.435 120.200 0.175 0.000 2.463 77 E HA -0.180 4.211 4.350 0.069 0.000 0.248 77 E C -0.536 176.204 176.600 0.232 0.000 1.106 77 E CA 0.004 56.485 56.400 0.134 0.000 0.946 77 E CB 0.021 29.760 29.700 0.065 0.000 0.971 77 E HN 0.221 8.695 8.360 0.190 0.000 0.478 78 L N 7.298 128.635 121.223 0.191 0.000 2.452 78 L HA -0.084 4.589 4.340 0.555 0.000 0.267 78 L C -0.041 176.896 176.870 0.111 0.000 1.188 78 L CA 0.914 55.917 54.840 0.273 0.000 0.821 78 L CB 1.186 43.357 42.059 0.186 0.000 1.102 78 L HN 0.381 8.679 8.230 0.114 0.000 0.470 79 K N 3.402 123.884 120.400 0.136 0.000 2.221 79 K HA 0.490 4.760 4.320 -0.083 0.000 0.243 79 K C -1.317 175.318 176.600 0.059 0.000 0.968 79 K CA -3.273 53.003 56.287 -0.017 0.000 0.846 79 K CB 0.670 33.086 32.500 -0.141 0.000 1.141 79 K HN 0.850 9.307 8.250 0.345 0.000 0.434 80 P HA -0.102 4.342 4.420 0.041 0.000 0.221 80 P C -1.081 176.254 177.300 0.059 0.000 1.145 80 P CA 2.074 65.197 63.100 0.038 0.000 0.795 80 P CB 0.068 31.779 31.700 0.018 0.000 0.775 81 N N -5.109 113.637 118.700 0.077 0.000 2.433 81 N HA 0.051 4.839 4.740 0.079 0.000 0.270 81 N C -0.661 174.937 175.510 0.147 0.000 1.354 81 N CA -0.943 52.164 53.050 0.094 0.000 0.889 81 N CB -0.017 38.518 38.487 0.080 0.000 1.285 81 N HN -0.134 8.234 8.380 0.070 0.054 0.503 82 S N 1.315 117.133 115.700 0.197 0.000 2.580 82 S HA -0.214 4.481 4.470 0.375 0.000 0.261 82 S C -0.174 174.509 174.600 0.140 0.000 1.366 82 S CA 2.155 60.512 58.200 0.262 0.000 0.996 82 S CB 0.653 64.052 63.200 0.332 0.000 0.902 82 S HN -0.348 7.985 8.310 0.176 0.083 0.566 83 R N -0.963 119.586 120.500 0.083 0.000 2.780 83 R HA 0.177 4.558 4.340 0.067 0.000 0.280 83 R C -2.545 173.767 176.300 0.020 0.000 1.016 83 R CA -0.503 55.628 56.100 0.051 0.000 0.854 83 R CB 3.804 34.128 30.300 0.040 0.000 1.293 83 R HN -0.312 7.981 8.270 0.037 0.000 0.483 84 L N 0.581 121.818 121.223 0.022 0.000 2.262 84 L HA 0.461 4.977 4.340 0.020 -0.164 0.288 84 L C 1.534 178.394 176.870 -0.017 0.000 1.035 84 L CA -1.091 53.756 54.840 0.012 0.000 0.820 84 L CB 0.418 42.488 42.059 0.019 0.000 1.204 84 L HN 0.310 8.556 8.230 0.027 0.000 0.424 85 C N 3.216 122.494 119.300 -0.037 0.000 2.413 85 C HA -0.354 4.076 4.460 -0.051 0.000 0.292 85 C C 0.977 175.915 174.990 -0.087 0.000 1.435 85 C CA 2.619 61.596 59.018 -0.069 0.000 1.791 85 C CB -0.229 27.445 27.740 -0.109 0.000 1.784 85 C HN 0.432 8.645 8.230 -0.028 0.000 0.548 86 C N -2.703 116.554 119.300 -0.070 0.000 2.507 86 C HA -0.026 4.381 4.460 -0.089 0.000 0.280 86 C C 1.574 176.540 174.990 -0.039 0.000 1.345 86 C CA 0.633 59.611 59.018 -0.067 0.000 1.736 86 C CB -0.729 26.977 27.740 -0.057 0.000 2.060 86 C HN -0.506 7.629 8.230 -0.051 0.064 0.498 87 Q N 3.212 122.998 119.800 -0.024 0.000 2.404 87 Q HA 0.030 4.362 4.340 -0.013 0.000 0.272 87 Q C -1.965 174.030 176.000 -0.008 0.000 0.939 87 Q CA -0.782 55.014 55.803 -0.012 0.000 0.945 87 Q CB -1.987 26.750 28.738 -0.002 0.000 1.195 87 Q HN -0.199 8.058 8.270 -0.021 0.000 0.415 88 I N -3.687 116.874 120.570 -0.016 0.000 2.934 88 I HA 0.179 4.349 4.170 0.000 0.000 0.306 88 I C -2.043 174.067 176.117 -0.012 0.000 1.110 88 I CA -1.513 59.781 61.300 -0.009 0.000 1.019 88 I CB 3.971 41.962 38.000 -0.014 0.000 1.227 88 I HN -0.449 7.638 8.210 -0.026 0.108 0.434 89 I N 1.686 122.254 120.570 -0.003 0.000 2.499 89 I HA 0.320 4.634 4.170 -0.010 -0.150 0.288 89 I C -1.233 174.884 176.117 0.001 0.000 1.048 89 I CA -1.801 59.497 61.300 -0.003 0.000 1.062 89 I CB 2.369 40.371 38.000 0.002 0.000 1.238 89 I HN 0.018 8.231 8.210 0.005 0.000 0.426 90 M N 6.563 126.159 119.600 -0.007 0.000 2.283 90 M HA 0.221 4.701 4.480 0.001 0.000 0.314 90 M C -1.578 174.727 176.300 0.008 0.000 1.153 90 M CA -0.943 54.353 55.300 -0.007 0.000 1.084 90 M CB 2.486 35.068 32.600 -0.030 0.000 1.468 90 M HN 0.642 8.925 8.290 -0.012 0.000 0.474 91 T N -3.607 110.959 114.554 0.019 0.000 2.942 91 T HA 0.338 4.697 4.350 0.015 0.000 0.327 91 T C -1.445 173.273 174.700 0.031 0.000 1.360 91 T CA -2.723 59.391 62.100 0.024 0.000 1.055 91 T CB 1.500 70.386 68.868 0.030 0.000 1.261 91 T HN -0.378 7.876 8.240 0.025 0.000 0.485 92 P HA -0.243 4.190 4.420 0.021 0.000 0.216 92 P C 1.028 178.353 177.300 0.041 0.000 1.150 92 P CA 2.344 65.460 63.100 0.026 0.000 0.837 92 P CB 0.181 31.891 31.700 0.017 0.000 0.786 93 E N -3.043 117.181 120.200 0.040 0.000 2.204 93 E HA -0.176 4.196 4.350 0.036 0.000 0.194 93 E C 0.639 177.288 176.600 0.082 0.000 0.989 93 E CA 2.075 58.502 56.400 0.044 0.000 0.824 93 E CB -0.974 28.741 29.700 0.026 0.000 0.756 93 E HN 0.659 9.026 8.360 0.032 0.013 0.477 94 L N -0.457 120.839 121.223 0.121 0.000 2.728 94 L HA 0.226 4.745 4.340 0.298 0.000 0.235 94 L C -1.205 175.849 176.870 0.307 0.000 1.197 94 L CA -1.245 53.760 54.840 0.275 0.000 0.992 94 L CB -0.677 41.540 42.059 0.263 0.000 1.263 94 L HN -0.607 7.532 8.230 0.089 0.145 0.484 95 D N -1.020 119.481 120.400 0.170 0.000 2.455 95 D HA -0.230 4.458 4.640 -0.002 -0.049 0.241 95 D C 0.700 177.059 176.300 0.099 0.000 1.138 95 D CA 1.071 55.115 54.000 0.072 0.000 0.877 95 D CB -0.080 40.749 40.800 0.047 0.000 1.187 95 D HN -0.551 7.707 8.370 0.132 0.191 0.451 96 G N 1.131 109.879 108.800 -0.086 0.000 2.168 96 G HA2 -0.469 3.428 3.960 -0.105 0.000 0.197 96 G HA3 -0.469 3.541 3.960 0.084 0.000 0.197 96 G C -0.755 173.814 174.900 -0.552 0.000 0.997 96 G CA -0.357 44.674 45.100 -0.114 0.000 0.658 96 G HN 0.390 8.542 8.290 -0.145 0.051 0.513 97 I N 0.385 120.313 120.570 -1.071 0.000 2.683 97 I HA -0.085 2.129 4.170 -3.261 0.000 0.286 97 I C -1.439 174.231 176.117 -0.745 0.000 1.175 97 I CA 0.886 61.181 61.300 -1.675 0.000 1.429 97 I CB 1.281 38.574 38.000 -1.177 0.000 1.371 97 I HN -0.710 7.063 8.210 -0.728 0.000 0.569 98 V N 8.800 128.404 119.914 -0.516 0.000 2.350 98 V HA 0.283 4.384 4.120 -0.251 -0.131 0.276 98 V C -0.948 175.044 176.094 -0.169 0.000 1.028 98 V CA -1.094 61.062 62.300 -0.239 0.000 0.860 98 V CB 0.524 32.295 31.823 -0.088 0.000 0.990 98 V HN -0.066 7.795 8.190 -0.548 0.000 0.453 99 V N 8.242 128.045 119.914 -0.184 0.000 2.427 99 V HA 0.299 4.498 4.120 -0.049 -0.109 0.286 99 V C -1.570 174.545 176.094 0.036 0.000 1.034 99 V CA -2.318 59.932 62.300 -0.083 0.000 0.893 99 V CB 0.781 32.515 31.823 -0.150 0.000 0.982 99 V HN 1.200 9.128 8.190 -0.252 0.111 0.452 100 D N 7.693 128.148 120.400 0.092 0.000 2.373 100 D HA 0.470 5.362 4.640 0.137 -0.170 0.227 100 D C -0.922 175.464 176.300 0.142 0.000 1.091 100 D CA 0.015 54.108 54.000 0.155 0.000 0.840 100 D CB 2.116 43.047 40.800 0.218 0.000 1.060 100 D HN 1.162 9.454 8.370 0.094 0.134 0.502 101 V N 5.887 125.890 119.914 0.149 0.000 2.370 101 V HA 0.378 4.492 4.120 -0.010 0.000 0.279 101 V C -2.137 174.042 176.094 0.141 0.000 1.029 101 V CA -2.708 59.651 62.300 0.100 0.000 0.870 101 V CB 1.595 33.501 31.823 0.139 0.000 0.984 101 V HN 0.649 8.941 8.190 0.170 0.000 0.451 102 P HA 0.212 4.745 4.420 0.189 0.000 0.279 102 P C -1.845 175.453 177.300 -0.003 0.000 1.276 102 P CA -1.220 61.967 63.100 0.145 0.000 0.801 102 P CB 1.411 33.275 31.700 0.275 0.000 1.127 103 D N -2.270 118.062 120.400 -0.113 0.000 2.317 103 D HA -0.183 4.178 4.640 -0.464 0.000 0.211 103 D C -0.132 176.117 176.300 -0.083 0.000 0.966 103 D CA 1.325 55.154 54.000 -0.286 0.000 0.876 103 D CB 0.369 40.967 40.800 -0.337 0.000 0.927 103 D HN 0.163 8.514 8.370 -0.032 0.000 0.519 104 R N -1.255 119.264 120.500 0.031 0.000 2.575 104 R HA 0.259 4.638 4.340 0.066 0.000 0.281 104 R C -0.662 175.751 176.300 0.188 0.000 1.272 104 R CA -1.032 55.120 56.100 0.087 0.000 1.417 104 R CB -1.334 29.005 30.300 0.064 0.000 1.121 104 R HN -0.156 8.109 8.270 0.072 0.048 0.583 105 Q N 1.193 121.094 119.800 0.169 0.000 2.212 105 Q HA -0.019 4.549 4.340 0.380 0.000 0.199 105 Q C -0.025 176.133 176.000 0.264 0.000 0.950 105 Q CA 0.471 56.410 55.803 0.227 0.000 0.863 105 Q CB 0.956 29.746 28.738 0.087 0.000 0.944 105 Q HN 0.005 8.333 8.270 0.098 0.000 0.465 106 W N 0.000 121.295 121.300 -0.008 0.000 2.388 106 W HA 0.000 4.644 4.660 -0.026 0.000 0.303 106 W CA 0.000 57.329 57.345 -0.027 0.000 1.226 106 W CB 0.000 29.417 29.460 -0.072 0.000 1.126 106 W HN 0.000 8.336 8.180 0.260 0.000 0.535