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 1tr0_1_I DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.706 174.700 0.010 0.000 1.109 3 T CA 0.000 62.105 62.100 0.009 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 2.079 122.587 120.500 0.013 0.000 2.298 4 R HA 0.540 4.880 4.340 0.000 0.000 0.310 4 R C -0.530 175.781 176.300 0.018 0.000 1.068 4 R CA 0.041 56.150 56.100 0.016 0.000 0.957 4 R CB 0.904 31.216 30.300 0.020 0.000 1.003 4 R HN 0.140 8.410 8.270 -0.000 0.000 0.454 5 T N 5.835 120.399 114.554 0.017 0.000 2.762 5 T HA 0.233 4.583 4.350 0.000 0.000 0.303 5 T C -1.713 173.004 174.700 0.027 0.000 0.977 5 T CA -1.331 60.781 62.100 0.020 0.000 0.961 5 T CB 0.743 69.621 68.868 0.017 0.000 0.944 5 T HN 0.441 8.681 8.240 -0.000 0.000 0.481 6 P HA 0.368 4.788 4.420 -0.000 0.000 0.274 6 P C -0.570 176.767 177.300 0.062 0.000 1.231 6 P CA -0.741 62.392 63.100 0.056 0.000 0.790 6 P CB 0.828 32.567 31.700 0.065 0.000 0.951 7 K N 2.021 122.468 120.400 0.078 0.000 2.262 7 K HA 0.311 4.631 4.320 0.000 0.000 0.282 7 K C -0.233 176.502 176.600 0.224 0.000 1.066 7 K CA -0.251 56.092 56.287 0.093 0.000 0.901 7 K CB -0.369 32.089 32.500 -0.070 0.000 1.089 7 K HN 0.385 8.635 8.250 -0.000 0.000 0.476 8 L N 3.897 125.213 121.223 0.155 0.000 2.439 8 L HA 0.240 4.580 4.340 0.000 0.000 0.269 8 L C -0.237 176.697 176.870 0.106 0.000 1.179 8 L CA -0.770 54.137 54.840 0.112 0.000 0.828 8 L CB 0.962 43.043 42.059 0.036 0.000 1.106 8 L HN 0.299 8.529 8.230 -0.000 0.000 0.467 9 V N 2.676 122.597 119.914 0.012 0.000 2.398 9 V HA 0.292 4.412 4.120 0.000 0.000 0.286 9 V C 0.032 176.059 176.094 -0.112 0.000 1.026 9 V CA -0.689 61.518 62.300 -0.155 0.000 0.868 9 V CB 1.600 33.285 31.823 -0.229 0.000 0.982 9 V HN 0.559 8.749 8.190 -0.000 0.000 0.443 10 K N 3.624 123.825 120.400 -0.331 0.000 2.185 10 K HA 0.358 4.678 4.320 0.000 0.000 0.269 10 K C -0.512 175.884 176.600 -0.341 0.000 0.987 10 K CA -0.307 55.733 56.287 -0.411 0.000 0.865 10 K CB 0.600 32.628 32.500 -0.787 0.000 1.090 10 K HN 0.785 9.035 8.250 -0.000 0.000 0.450 11 H N 3.235 122.217 119.070 -0.147 0.000 2.638 11 H HA 0.357 4.913 4.556 0.000 0.000 0.303 11 H C -1.080 174.277 175.328 0.049 0.000 1.034 11 H CA -0.447 55.590 56.048 -0.019 0.000 1.225 11 H CB 0.859 30.688 29.762 0.112 0.000 1.394 11 H HN 0.559 8.839 8.280 -0.000 0.000 0.477 12 T N 6.798 121.263 114.554 -0.149 0.000 2.756 12 T HA 0.203 4.553 4.350 0.000 0.000 0.290 12 T C -0.357 174.293 174.700 -0.083 0.000 0.985 12 T CA -0.613 61.468 62.100 -0.031 0.000 0.955 12 T CB 0.832 69.779 68.868 0.131 0.000 0.930 12 T HN 0.407 8.647 8.240 -0.000 0.000 0.451 13 L N 5.689 126.951 121.223 0.063 0.000 2.287 13 L HA 0.606 4.946 4.340 0.000 0.000 0.287 13 L C -1.210 175.838 176.870 0.297 0.000 1.022 13 L CA -0.514 54.445 54.840 0.198 0.000 0.814 13 L CB 0.596 42.907 42.059 0.420 0.000 1.217 13 L HN 0.562 8.792 8.230 -0.000 0.000 0.420 14 L N 4.837 126.137 121.223 0.128 0.000 2.307 14 L HA 0.696 5.036 4.340 0.000 0.000 0.284 14 L C 0.164 177.198 176.870 0.273 0.000 1.023 14 L CA -0.523 54.365 54.840 0.081 0.000 0.810 14 L CB 1.750 43.589 42.059 -0.367 0.000 1.231 14 L HN 0.755 8.985 8.230 -0.000 0.000 0.423 15 T N 0.347 115.143 114.554 0.403 0.000 2.906 15 T HA 0.626 4.976 4.350 0.000 0.000 0.295 15 T C -0.691 174.094 174.700 0.141 0.000 1.075 15 T CA -0.953 61.286 62.100 0.231 0.000 1.005 15 T CB 2.690 71.504 68.868 -0.090 0.000 1.136 15 T HN 0.645 8.885 8.240 -0.000 0.000 0.498 16 R N 1.094 121.515 120.500 -0.132 0.000 2.621 16 R HA 0.618 4.958 4.340 0.000 0.000 0.292 16 R C -1.496 174.583 176.300 -0.367 0.000 0.969 16 R CA -0.883 55.116 56.100 -0.167 0.000 0.887 16 R CB 1.243 31.443 30.300 -0.167 0.000 1.180 16 R HN 0.637 8.907 8.270 -0.000 0.000 0.450 17 F N 2.755 122.702 119.950 -0.005 0.000 2.394 17 F HA 0.345 4.872 4.527 0.000 0.000 0.340 17 F C 0.793 176.563 175.800 -0.050 0.000 1.105 17 F CA -0.398 57.562 58.000 -0.066 0.000 1.124 17 F CB 1.161 40.129 39.000 -0.054 0.000 1.145 17 F HN 0.273 8.573 8.300 -0.000 0.000 0.505 18 K N 2.062 122.516 120.400 0.089 0.000 2.561 18 K HA -0.110 4.210 4.320 0.000 0.000 0.280 18 K C 0.451 177.095 176.600 0.074 0.000 0.975 18 K CA 0.103 56.417 56.287 0.046 0.000 1.024 18 K CB 0.350 32.858 32.500 0.014 0.000 0.883 18 K HN 0.586 8.836 8.250 -0.000 0.000 0.496 19 D N 2.267 122.695 120.400 0.046 0.000 2.158 19 D HA -0.198 4.442 4.640 0.000 0.000 0.197 19 D C 1.655 177.980 176.300 0.042 0.000 0.995 19 D CA 1.381 55.410 54.000 0.048 0.000 0.846 19 D CB 0.141 40.958 40.800 0.030 0.000 0.941 19 D HN 0.644 9.014 8.370 -0.000 0.000 0.456 20 E N 0.565 120.784 120.200 0.032 0.000 2.481 20 E HA -0.100 4.250 4.350 0.000 0.000 0.195 20 E C 0.579 177.194 176.600 0.025 0.000 1.047 20 E CA 0.082 56.496 56.400 0.024 0.000 0.867 20 E CB 0.065 29.774 29.700 0.015 0.000 0.858 20 E HN 0.176 8.536 8.360 -0.000 0.000 0.513 21 I N 3.789 124.380 120.570 0.035 0.000 2.496 21 I HA 0.024 4.194 4.170 0.000 0.000 0.285 21 I C 0.995 177.110 176.117 -0.003 0.000 1.080 21 I CA -0.025 61.288 61.300 0.022 0.000 1.404 21 I CB 0.603 38.624 38.000 0.035 0.000 1.403 21 I HN -0.020 8.190 8.210 -0.000 0.000 0.539 22 T N 3.696 118.243 114.554 -0.010 0.000 2.882 22 T HA 0.222 4.572 4.350 0.000 0.000 0.287 22 T C 1.305 175.982 174.700 -0.039 0.000 1.014 22 T CA -0.622 61.471 62.100 -0.013 0.000 1.049 22 T CB 1.712 70.577 68.868 -0.005 0.000 1.001 22 T HN 0.612 8.852 8.240 -0.000 0.000 0.525 23 R N 0.763 121.253 120.500 -0.016 0.000 2.096 23 R HA -0.187 4.153 4.340 0.000 0.000 0.240 23 R C 1.822 178.109 176.300 -0.021 0.000 1.139 23 R CA 2.243 58.336 56.100 -0.011 0.000 0.952 23 R CB -0.640 29.674 30.300 0.024 0.000 0.854 23 R HN 0.841 9.111 8.270 -0.000 0.000 0.436 24 E N 0.375 120.565 120.200 -0.016 0.000 2.077 24 E HA -0.172 4.178 4.350 0.000 0.000 0.193 24 E C 2.192 178.764 176.600 -0.048 0.000 0.989 24 E CA 1.397 57.783 56.400 -0.023 0.000 0.800 24 E CB -0.098 29.589 29.700 -0.021 0.000 0.746 24 E HN 0.455 8.815 8.360 -0.000 0.000 0.452 25 Q N -0.155 119.616 119.800 -0.048 0.000 2.084 25 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 25 Q C 2.240 178.235 176.000 -0.008 0.000 0.978 25 Q CA 1.126 56.901 55.803 -0.047 0.000 0.844 25 Q CB -0.112 28.641 28.738 0.025 0.000 0.898 25 Q HN 0.336 8.606 8.270 -0.000 0.000 0.426 26 I N 0.954 121.476 120.570 -0.081 0.000 2.179 26 I HA -0.280 3.890 4.170 0.000 0.000 0.242 26 I C 1.628 177.721 176.117 -0.039 0.000 1.088 26 I CA 1.037 62.230 61.300 -0.179 0.000 1.357 26 I CB -0.274 37.413 38.000 -0.521 0.000 1.051 26 I HN 0.136 8.346 8.210 -0.000 0.000 0.409 27 D N 0.870 121.251 120.400 -0.032 0.000 2.123 27 D HA -0.164 4.476 4.640 0.000 0.000 0.196 27 D C 1.931 178.224 176.300 -0.011 0.000 0.992 27 D CA 1.176 55.177 54.000 0.002 0.000 0.833 27 D CB -0.461 40.353 40.800 0.024 0.000 0.954 27 D HN 0.300 8.670 8.370 -0.000 0.000 0.455 28 N N -0.111 118.555 118.700 -0.056 0.000 2.142 28 N HA -0.125 4.615 4.740 0.000 0.000 0.186 28 N C 1.932 177.381 175.510 -0.100 0.000 1.023 28 N CA 0.607 53.590 53.050 -0.112 0.000 0.852 28 N CB -0.579 37.780 38.487 -0.213 0.000 0.998 28 N HN 0.384 8.764 8.380 -0.000 0.000 0.424 29 Y N 1.286 121.619 120.300 0.055 0.000 2.207 29 Y HA -0.059 4.491 4.550 0.000 0.000 0.287 29 Y C 2.286 178.232 175.900 0.077 0.000 1.156 29 Y CA 0.618 58.803 58.100 0.142 0.000 1.182 29 Y CB -0.170 38.465 38.460 0.293 0.000 0.979 29 Y HN 0.014 8.294 8.280 -0.000 0.000 0.521 30 I N -0.144 120.509 120.570 0.139 0.000 2.394 30 I HA -0.301 3.869 4.170 0.000 0.000 0.251 30 I C 1.729 177.822 176.117 -0.040 0.000 1.136 30 I CA 0.889 62.178 61.300 -0.019 0.000 1.425 30 I CB -0.341 37.507 38.000 -0.253 0.000 1.079 30 I HN 0.285 8.495 8.210 -0.000 0.000 0.425 31 N N 0.898 119.592 118.700 -0.010 0.000 2.142 31 N HA -0.170 4.570 4.740 0.000 0.000 0.186 31 N C 1.412 176.887 175.510 -0.059 0.000 1.023 31 N CA 1.319 54.362 53.050 -0.012 0.000 0.852 31 N CB -0.407 38.079 38.487 -0.002 0.000 0.998 31 N HN 0.297 8.677 8.380 -0.000 0.000 0.424 32 D N -0.273 120.106 120.400 -0.036 0.000 2.178 32 D HA -0.140 4.500 4.640 0.000 0.000 0.201 32 D C 1.742 177.838 176.300 -0.341 0.000 0.980 32 D CA 0.617 54.581 54.000 -0.060 0.000 0.842 32 D CB -0.333 40.571 40.800 0.173 0.000 0.948 32 D HN 0.430 8.800 8.370 -0.000 0.000 0.472 33 Y N 1.206 121.060 120.300 -0.744 0.000 2.163 33 Y HA -0.231 4.319 4.550 0.000 0.000 0.288 33 Y C 2.379 177.642 175.900 -1.062 0.000 1.136 33 Y CA 1.212 58.531 58.100 -1.302 0.000 1.147 33 Y CB 0.123 37.902 38.460 -1.136 0.000 0.987 33 Y HN -0.062 8.218 8.280 -0.000 0.000 0.509 34 T N 0.269 114.480 114.554 -0.571 0.000 2.759 34 T HA -0.264 4.086 4.350 0.000 0.000 0.269 34 T C 1.412 175.938 174.700 -0.290 0.000 1.042 34 T CA 1.698 63.535 62.100 -0.438 0.000 1.140 34 T CB -0.570 68.290 68.868 -0.012 0.000 0.864 34 T HN 0.353 8.593 8.240 -0.000 0.000 0.455 35 N N 0.824 119.392 118.700 -0.220 0.000 2.364 35 N HA -0.004 4.736 4.740 0.000 0.000 0.183 35 N C 1.601 177.019 175.510 -0.153 0.000 1.022 35 N CA 0.610 53.574 53.050 -0.145 0.000 0.883 35 N CB -0.502 37.922 38.487 -0.105 0.000 0.965 35 N HN 0.380 8.760 8.380 -0.000 0.000 0.438 36 L N -0.456 120.629 121.223 -0.230 0.000 2.187 36 L HA -0.160 4.180 4.340 0.000 0.000 0.213 36 L C 1.975 178.800 176.870 -0.075 0.000 1.100 36 L CA 0.341 55.093 54.840 -0.146 0.000 0.765 36 L CB -0.477 41.495 42.059 -0.144 0.000 0.904 36 L HN 0.271 8.501 8.230 -0.000 0.000 0.437 37 L N 0.472 121.622 121.223 -0.122 0.000 2.043 37 L HA -0.282 4.058 4.340 0.000 0.000 0.212 37 L C 2.071 178.922 176.870 -0.031 0.000 1.075 37 L CA 2.045 56.846 54.840 -0.065 0.000 0.752 37 L CB -0.603 41.420 42.059 -0.061 0.000 0.891 37 L HN 0.257 8.487 8.230 -0.000 0.000 0.432 38 D N -1.614 118.764 120.400 -0.037 0.000 2.194 38 D HA -0.112 4.528 4.640 0.000 0.000 0.204 38 D C 2.124 178.416 176.300 -0.013 0.000 0.964 38 D CA 0.900 54.887 54.000 -0.021 0.000 0.846 38 D CB 0.089 40.875 40.800 -0.023 0.000 0.962 38 D HN 0.364 8.734 8.370 -0.000 0.000 0.490 39 L N -0.271 120.941 121.223 -0.019 0.000 2.375 39 L HA 0.197 4.537 4.340 0.000 0.000 0.215 39 L C 0.421 177.297 176.870 0.010 0.000 1.108 39 L CA 0.334 55.168 54.840 -0.011 0.000 0.830 39 L CB 0.274 42.316 42.059 -0.028 0.000 0.959 39 L HN -0.003 8.227 8.230 -0.000 0.000 0.457 40 I N 0.636 121.228 120.570 0.037 0.000 2.464 40 I HA 0.187 4.357 4.170 0.000 0.000 0.277 40 I C -1.725 174.448 176.117 0.094 0.000 1.040 40 I CA -1.519 59.835 61.300 0.090 0.000 1.153 40 I CB 1.756 39.869 38.000 0.188 0.000 1.274 40 I HN -0.204 8.006 8.210 -0.000 0.000 0.469 41 P HA -0.128 4.292 4.420 -0.000 0.000 0.222 41 P C 1.488 178.833 177.300 0.075 0.000 1.147 41 P CA 0.974 64.107 63.100 0.055 0.000 0.790 41 P CB 0.159 31.883 31.700 0.041 0.000 0.780 42 S N -1.968 113.812 115.700 0.134 0.000 2.481 42 S HA -0.006 4.464 4.470 0.000 0.000 0.231 42 S C 0.996 175.718 174.600 0.203 0.000 0.996 42 S CA 0.032 58.344 58.200 0.187 0.000 0.942 42 S CB -0.969 62.373 63.200 0.237 0.000 0.768 42 S HN 0.086 8.396 8.310 -0.000 0.000 0.520 43 M N 1.988 121.656 119.600 0.112 0.000 2.227 43 M HA 0.203 4.683 4.480 0.000 0.000 0.349 43 M C 0.413 176.579 176.300 -0.224 0.000 1.443 43 M CA -0.200 54.948 55.300 -0.253 0.000 1.110 43 M CB 0.635 33.150 32.600 -0.143 0.000 1.773 43 M HN -0.045 8.245 8.290 -0.000 0.000 0.463 44 K N 1.951 122.153 120.400 -0.331 0.000 2.276 44 K HA 0.194 4.514 4.320 0.000 0.000 0.198 44 K C 0.273 176.786 176.600 -0.145 0.000 1.052 44 K CA 0.531 56.712 56.287 -0.177 0.000 0.984 44 K CB 0.330 32.741 32.500 -0.148 0.000 0.836 44 K HN 0.796 9.046 8.250 -0.000 0.000 0.490 45 S N -0.913 114.672 115.700 -0.191 0.000 2.588 45 S HA 0.651 5.121 4.470 0.000 0.000 0.269 45 S C -1.458 173.130 174.600 -0.021 0.000 1.157 45 S CA -0.988 57.158 58.200 -0.089 0.000 0.824 45 S CB 1.523 64.673 63.200 -0.083 0.000 1.126 45 S HN 0.070 8.380 8.310 -0.000 0.000 0.464 46 F N 1.519 121.394 119.950 -0.125 0.000 2.607 46 F HA 0.651 5.178 4.527 -0.000 0.000 0.322 46 F C -1.453 174.338 175.800 -0.015 0.000 1.176 46 F CA -0.307 57.636 58.000 -0.095 0.000 0.977 46 F CB 1.478 40.415 39.000 -0.106 0.000 1.242 46 F HN 0.790 9.090 8.300 -0.000 0.000 0.465 47 N N 5.654 123.999 118.700 -0.592 0.000 2.357 47 N HA 0.457 5.197 4.740 0.000 0.000 0.284 47 N C -1.898 173.262 175.510 -0.584 0.000 1.236 47 N CA -0.395 52.363 53.050 -0.486 0.000 0.774 47 N CB 2.835 41.150 38.487 -0.287 0.000 1.534 47 N HN 0.757 9.137 8.380 -0.000 0.000 0.478 48 W N -0.309 120.688 121.300 -0.506 0.000 3.074 48 W HA 0.743 5.403 4.660 0.000 0.000 0.332 48 W C -1.119 175.236 176.519 -0.273 0.000 1.253 48 W CA -0.867 56.223 57.345 -0.425 0.000 1.180 48 W CB 0.759 30.037 29.460 -0.303 0.000 1.445 48 W HN 0.641 8.821 8.180 -0.000 0.000 0.573 49 G N 0.628 109.269 108.800 -0.265 0.000 2.570 49 G HA2 0.623 4.583 3.960 0.000 0.000 0.310 49 G HA3 0.623 4.583 3.960 0.000 0.000 0.310 49 G C -1.401 173.410 174.900 -0.148 0.000 1.266 49 G CA -0.115 44.752 45.100 -0.389 0.000 0.825 49 G HN 0.906 9.196 8.290 -0.000 0.000 0.483 50 T N -1.885 112.549 114.554 -0.200 0.000 2.900 50 T HA 0.533 4.883 4.350 0.000 0.000 0.295 50 T C -0.822 173.799 174.700 -0.132 0.000 1.044 50 T CA -0.388 61.586 62.100 -0.209 0.000 0.995 50 T CB 2.034 70.756 68.868 -0.245 0.000 1.072 50 T HN 0.645 8.885 8.240 -0.000 0.000 0.473 51 D N 1.260 121.606 120.400 -0.090 0.000 2.662 51 D HA -0.071 4.569 4.640 0.000 0.000 0.237 51 D C 0.901 177.175 176.300 -0.043 0.000 1.154 51 D CA 0.131 54.106 54.000 -0.042 0.000 0.861 51 D CB 0.141 40.942 40.800 0.000 0.000 1.146 51 D HN 0.584 8.954 8.370 -0.000 0.000 0.518 52 L N 3.490 124.686 121.223 -0.045 0.000 2.478 52 L HA 0.105 4.445 4.340 0.000 0.000 0.223 52 L C 1.971 178.826 176.870 -0.024 0.000 1.140 52 L CA 0.536 55.351 54.840 -0.042 0.000 0.842 52 L CB -0.465 41.565 42.059 -0.049 0.000 0.953 52 L HN 0.834 9.064 8.230 -0.000 0.000 0.452 53 G N -0.170 108.622 108.800 -0.014 0.000 2.160 53 G HA2 -0.329 3.631 3.960 0.000 0.000 0.251 53 G HA3 -0.329 3.631 3.960 0.000 0.000 0.251 53 G C 0.670 175.566 174.900 -0.006 0.000 1.008 53 G CA 0.570 45.667 45.100 -0.005 0.000 0.724 53 G HN 0.360 8.650 8.290 -0.000 0.000 0.514 54 M N -0.412 119.182 119.600 -0.010 0.000 2.465 54 M HA 0.234 4.714 4.480 0.000 0.000 0.249 54 M C 0.853 177.149 176.300 -0.006 0.000 1.130 54 M CA 0.448 55.742 55.300 -0.010 0.000 1.067 54 M CB 0.233 32.824 32.600 -0.016 0.000 1.394 54 M HN 0.159 8.449 8.290 -0.000 0.000 0.483 55 E N 0.684 120.882 120.200 -0.003 0.000 2.254 55 E HA 0.242 4.592 4.350 0.000 0.000 0.261 55 E C -0.407 176.195 176.600 0.004 0.000 1.051 55 E CA -0.268 56.132 56.400 -0.000 0.000 0.902 55 E CB 1.203 30.904 29.700 0.002 0.000 1.168 55 E HN -0.065 8.295 8.360 -0.000 0.000 0.423 56 S N 0.058 115.760 115.700 0.004 0.000 2.558 56 S HA 0.039 4.509 4.470 0.000 0.000 0.293 56 S C 1.149 175.755 174.600 0.010 0.000 1.292 56 S CA 0.335 58.539 58.200 0.006 0.000 1.063 56 S CB 0.507 63.711 63.200 0.006 0.000 0.831 56 S HN 0.552 8.862 8.310 -0.000 0.000 0.499 57 A N 3.999 126.825 122.820 0.011 0.000 2.019 57 A HA -0.091 4.229 4.320 0.000 0.000 0.219 57 A C 2.088 179.682 177.584 0.018 0.000 1.164 57 A CA 1.519 53.564 52.037 0.014 0.000 0.644 57 A CB -0.484 18.523 19.000 0.011 0.000 0.805 57 A HN 0.964 9.114 8.150 -0.000 0.000 0.449 58 E N 0.550 120.760 120.200 0.017 0.000 2.299 58 E HA -0.053 4.297 4.350 0.000 0.000 0.193 58 E C 1.684 178.302 176.600 0.031 0.000 0.998 58 E CA 0.603 57.015 56.400 0.020 0.000 0.851 58 E CB -0.598 29.112 29.700 0.016 0.000 0.795 58 E HN 0.609 8.969 8.360 -0.000 0.000 0.492 59 L N 1.625 122.866 121.223 0.029 0.000 2.275 59 L HA -0.123 4.217 4.340 0.000 0.000 0.215 59 L C 2.038 178.940 176.870 0.054 0.000 1.119 59 L CA 1.673 56.533 54.840 0.033 0.000 0.790 59 L CB -0.678 41.393 42.059 0.020 0.000 0.919 59 L HN 0.278 8.508 8.230 -0.000 0.000 0.443 60 N N -1.002 117.738 118.700 0.067 0.000 2.467 60 N HA -0.107 4.633 4.740 0.000 0.000 0.184 60 N C 0.281 175.910 175.510 0.199 0.000 1.106 60 N CA -0.216 52.903 53.050 0.116 0.000 0.892 60 N CB 0.138 38.687 38.487 0.104 0.000 0.969 60 N HN -0.046 8.334 8.380 -0.000 0.000 0.454 61 R N -0.538 120.039 120.500 0.128 0.000 3.525 61 R HA -0.175 4.165 4.340 0.000 0.000 0.276 61 R C 1.106 177.403 176.300 -0.005 0.000 1.116 61 R CA 0.903 57.069 56.100 0.110 0.000 0.745 61 R CB -2.612 27.811 30.300 0.205 0.000 1.185 61 R HN 0.739 9.009 8.270 -0.000 0.000 0.454 62 G N -1.822 106.966 108.800 -0.021 0.000 2.225 62 G HA2 -0.398 3.562 3.960 0.000 0.000 0.254 62 G HA3 -0.398 3.562 3.960 0.000 0.000 0.254 62 G C 0.050 174.864 174.900 -0.143 0.000 0.988 62 G CA 0.448 45.477 45.100 -0.118 0.000 0.625 62 G HN 0.390 8.680 8.290 -0.000 0.000 0.527 63 Y N 1.597 121.917 120.300 0.033 0.000 2.442 63 Y HA 0.386 4.936 4.550 0.000 0.000 0.330 63 Y C 2.083 178.025 175.900 0.070 0.000 1.129 63 Y CA 0.832 58.961 58.100 0.049 0.000 1.365 63 Y CB 1.214 39.700 38.460 0.044 0.000 1.233 63 Y HN 0.219 8.499 8.280 -0.000 0.000 0.529 64 T N -1.790 112.923 114.554 0.266 0.000 3.034 64 T HA 0.152 4.502 4.350 0.000 0.000 0.248 64 T C 0.244 175.015 174.700 0.119 0.000 1.040 64 T CA 0.298 62.532 62.100 0.223 0.000 1.107 64 T CB 0.030 69.102 68.868 0.340 0.000 0.932 64 T HN 0.562 8.802 8.240 -0.000 0.000 0.474 65 H N 0.573 119.741 119.070 0.163 0.000 2.622 65 H HA 0.736 5.292 4.556 0.000 0.000 0.363 65 H C -1.114 174.155 175.328 -0.098 0.000 1.151 65 H CA -0.913 55.161 56.048 0.044 0.000 1.184 65 H CB 2.215 32.082 29.762 0.176 0.000 1.643 65 H HN 0.417 8.697 8.280 -0.000 0.000 0.531 66 A N 2.939 125.625 122.820 -0.224 0.000 2.374 66 A HA 0.634 4.954 4.320 0.000 0.000 0.305 66 A C -1.593 175.754 177.584 -0.396 0.000 1.053 66 A CA -0.588 51.344 52.037 -0.175 0.000 0.726 66 A CB 0.753 19.699 19.000 -0.090 0.000 1.229 66 A HN 0.498 8.648 8.150 -0.000 0.000 0.431 67 F N 0.951 121.006 119.950 0.176 0.000 2.507 67 F HA 0.443 4.970 4.527 0.000 0.000 0.328 67 F C 0.297 176.088 175.800 -0.015 0.000 1.136 67 F CA -0.155 57.885 58.000 0.067 0.000 0.930 67 F CB 2.311 41.465 39.000 0.258 0.000 1.166 67 F HN 0.564 8.864 8.300 -0.000 0.000 0.436 68 E N 2.196 122.360 120.200 -0.060 0.000 2.155 68 E HA 0.470 4.820 4.350 0.000 0.000 0.264 68 E C -1.068 175.513 176.600 -0.032 0.000 0.886 68 E CA -0.634 55.738 56.400 -0.047 0.000 0.752 68 E CB 1.974 31.607 29.700 -0.112 0.000 1.133 68 E HN 0.421 8.781 8.360 -0.000 0.000 0.414 69 S N 1.784 117.537 115.700 0.087 0.000 2.454 69 S HA 0.424 4.894 4.470 0.000 0.000 0.306 69 S C -0.332 174.115 174.600 -0.254 0.000 1.100 69 S CA -0.665 57.517 58.200 -0.030 0.000 1.087 69 S CB 1.718 64.938 63.200 0.033 0.000 1.019 69 S HN 0.326 8.636 8.310 -0.000 0.000 0.480 70 T N 3.645 117.911 114.554 -0.480 0.000 2.824 70 T HA 0.688 5.038 4.350 0.000 0.000 0.280 70 T C -0.836 173.346 174.700 -0.863 0.000 0.995 70 T CA -0.256 61.571 62.100 -0.454 0.000 1.009 70 T CB 0.300 69.021 68.868 -0.246 0.000 0.955 70 T HN 0.372 8.612 8.240 -0.000 0.000 0.452 71 F N 0.221 120.099 119.950 -0.119 0.000 2.631 71 F HA 0.462 4.989 4.527 0.000 0.000 0.328 71 F C 1.357 177.124 175.800 -0.056 0.000 1.067 71 F CA -1.116 56.827 58.000 -0.095 0.000 0.969 71 F CB 1.524 40.447 39.000 -0.128 0.000 1.332 71 F HN 0.527 8.826 8.300 -0.000 0.000 0.490 72 E N -0.039 120.255 120.200 0.157 0.000 2.474 72 E HA 0.178 4.528 4.350 0.000 0.000 0.195 72 E C -0.516 176.168 176.600 0.139 0.000 1.039 72 E CA 0.107 56.575 56.400 0.113 0.000 0.881 72 E CB 0.527 30.275 29.700 0.080 0.000 0.970 72 E HN 0.549 8.909 8.360 -0.000 0.000 0.486 73 S N -1.643 114.135 115.700 0.129 0.000 2.595 73 S HA 0.254 4.724 4.470 0.000 0.000 0.270 73 S C 0.149 174.740 174.600 -0.014 0.000 1.145 73 S CA -0.973 57.291 58.200 0.106 0.000 0.825 73 S CB 1.360 64.620 63.200 0.100 0.000 1.107 73 S HN -0.099 8.211 8.310 -0.000 0.000 0.461 74 K N 1.130 121.503 120.400 -0.046 0.000 2.063 74 K HA -0.115 4.205 4.320 0.000 0.000 0.208 74 K C 2.427 178.969 176.600 -0.096 0.000 1.048 74 K CA 1.913 58.127 56.287 -0.121 0.000 0.928 74 K CB -0.466 31.995 32.500 -0.065 0.000 0.713 74 K HN 0.755 9.005 8.250 -0.000 0.000 0.442 75 S N 0.445 116.126 115.700 -0.032 0.000 2.382 75 S HA -0.115 4.355 4.470 0.000 0.000 0.228 75 S C 2.265 176.837 174.600 -0.047 0.000 1.027 75 S CA 1.197 59.380 58.200 -0.029 0.000 0.991 75 S CB -0.826 62.378 63.200 0.006 0.000 0.823 75 S HN 0.386 8.696 8.310 -0.000 0.000 0.469 76 G N 1.885 110.670 108.800 -0.026 0.000 2.418 76 G HA2 -0.096 3.864 3.960 0.000 0.000 0.217 76 G HA3 -0.096 3.864 3.960 0.000 0.000 0.217 76 G C 1.377 176.135 174.900 -0.236 0.000 1.158 76 G CA 0.942 46.044 45.100 0.004 0.000 0.771 76 G HN 0.487 8.777 8.290 -0.000 0.000 0.545 77 L N 0.477 121.371 121.223 -0.550 0.000 2.042 77 L HA -0.066 4.274 4.340 0.000 0.000 0.210 77 L C 2.702 179.300 176.870 -0.454 0.000 1.076 77 L CA 2.454 56.691 54.840 -1.005 0.000 0.749 77 L CB -0.761 40.830 42.059 -0.780 0.000 0.893 77 L HN 0.282 8.512 8.230 -0.000 0.000 0.432 78 Q N 0.072 119.725 119.800 -0.245 0.000 2.084 78 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 78 Q C 2.098 178.042 176.000 -0.092 0.000 0.978 78 Q CA 2.092 57.815 55.803 -0.133 0.000 0.844 78 Q CB -0.182 28.505 28.738 -0.085 0.000 0.898 78 Q HN 0.678 8.948 8.270 -0.000 0.000 0.426 79 E N -1.224 118.933 120.200 -0.071 0.000 2.058 79 E HA -0.237 4.113 4.350 0.000 0.000 0.194 79 E C 1.766 178.362 176.600 -0.006 0.000 0.997 79 E CA 1.307 57.694 56.400 -0.023 0.000 0.801 79 E CB -0.374 29.335 29.700 0.016 0.000 0.746 79 E HN 0.498 8.858 8.360 -0.000 0.000 0.450 80 Y N 1.400 121.606 120.300 -0.156 0.000 2.128 80 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 80 Y C 1.963 177.777 175.900 -0.143 0.000 1.154 80 Y CA 1.518 59.540 58.100 -0.130 0.000 1.149 80 Y CB -0.171 38.162 38.460 -0.212 0.000 0.976 80 Y HN -0.054 8.226 8.280 -0.000 0.000 0.505 81 L N -0.118 121.048 121.223 -0.094 0.000 2.141 81 L HA -0.181 4.159 4.340 0.000 0.000 0.209 81 L C 1.317 178.104 176.870 -0.138 0.000 1.094 81 L CA 1.308 56.066 54.840 -0.136 0.000 0.763 81 L CB -0.402 41.618 42.059 -0.064 0.000 0.908 81 L HN 0.215 8.445 8.230 -0.000 0.000 0.437 82 D N -0.653 119.683 120.400 -0.107 0.000 2.339 82 D HA 0.012 4.652 4.640 0.000 0.000 0.217 82 D C 1.006 177.253 176.300 -0.089 0.000 1.050 82 D CA 0.210 54.161 54.000 -0.081 0.000 0.856 82 D CB 0.161 40.928 40.800 -0.054 0.000 0.922 82 D HN 0.233 8.603 8.370 -0.000 0.000 0.518 83 S N -0.311 115.313 115.700 -0.127 0.000 2.580 83 S HA 0.450 4.920 4.470 0.000 0.000 0.274 83 S C 1.421 175.959 174.600 -0.103 0.000 1.329 83 S CA -0.284 57.851 58.200 -0.108 0.000 1.036 83 S CB 2.139 65.266 63.200 -0.121 0.000 0.919 83 S HN 0.053 8.363 8.310 -0.000 0.000 0.515 84 A N 2.831 125.610 122.820 -0.068 0.000 1.969 84 A HA 0.184 4.504 4.320 0.000 0.000 0.218 84 A C 2.347 179.896 177.584 -0.058 0.000 1.169 84 A CA 1.531 53.535 52.037 -0.055 0.000 0.635 84 A CB -1.517 17.462 19.000 -0.036 0.000 0.810 84 A HN 1.333 9.483 8.150 -0.000 0.000 0.445 85 A N -0.358 122.422 122.820 -0.066 0.000 1.877 85 A HA -0.048 4.272 4.320 0.000 0.000 0.216 85 A C 2.124 179.663 177.584 -0.076 0.000 1.186 85 A CA 1.738 53.739 52.037 -0.061 0.000 0.620 85 A CB -0.617 18.345 19.000 -0.063 0.000 0.822 85 A HN 0.688 8.838 8.150 -0.000 0.000 0.443 86 L N -0.244 120.880 121.223 -0.165 0.000 2.046 86 L HA -0.029 4.311 4.340 0.000 0.000 0.208 86 L C 2.653 179.474 176.870 -0.081 0.000 1.077 86 L CA 2.135 56.857 54.840 -0.196 0.000 0.747 86 L CB -0.773 41.006 42.059 -0.466 0.000 0.896 86 L HN 0.339 8.569 8.230 -0.000 0.000 0.432 87 A N -0.475 122.290 122.820 -0.091 0.000 1.940 87 A HA -0.133 4.187 4.320 0.000 0.000 0.219 87 A C 2.439 179.998 177.584 -0.041 0.000 1.176 87 A CA 1.841 53.839 52.037 -0.065 0.000 0.631 87 A CB -1.109 17.855 19.000 -0.061 0.000 0.814 87 A HN 0.581 8.731 8.150 -0.000 0.000 0.446 88 A N -1.333 121.478 122.820 -0.015 0.000 1.930 88 A HA 0.023 4.343 4.320 0.000 0.000 0.217 88 A C 2.067 179.672 177.584 0.036 0.000 1.175 88 A CA 1.406 53.448 52.037 0.008 0.000 0.627 88 A CB -0.646 18.365 19.000 0.018 0.000 0.815 88 A HN 0.695 8.845 8.150 -0.000 0.000 0.443 89 F N 0.865 120.758 119.950 -0.094 0.000 2.084 89 F HA -0.015 4.512 4.527 0.000 0.000 0.296 89 F C 2.522 178.261 175.800 -0.102 0.000 1.111 89 F CA 1.474 59.405 58.000 -0.116 0.000 1.224 89 F CB -0.264 38.590 39.000 -0.244 0.000 0.991 89 F HN 0.245 8.545 8.300 -0.000 0.000 0.471 90 A N 0.006 122.643 122.820 -0.306 0.000 1.940 90 A HA -0.269 4.051 4.320 0.000 0.000 0.219 90 A C 2.102 179.534 177.584 -0.254 0.000 1.176 90 A CA 1.885 53.731 52.037 -0.318 0.000 0.631 90 A CB -1.101 17.819 19.000 -0.133 0.000 0.814 90 A HN 0.622 8.772 8.150 -0.000 0.000 0.446 91 E N -0.729 119.373 120.200 -0.163 0.000 2.130 91 E HA -0.148 4.202 4.350 0.000 0.000 0.196 91 E C 1.906 178.429 176.600 -0.129 0.000 0.998 91 E CA 1.376 57.707 56.400 -0.115 0.000 0.806 91 E CB -0.354 29.308 29.700 -0.062 0.000 0.738 91 E HN 0.533 8.893 8.360 -0.000 0.000 0.459 92 G N -0.684 108.031 108.800 -0.141 0.000 2.510 92 G HA2 -0.159 3.801 3.960 0.000 0.000 0.212 92 G HA3 -0.159 3.801 3.960 0.000 0.000 0.212 92 G C 1.288 175.917 174.900 -0.452 0.000 1.151 92 G CA 0.088 45.136 45.100 -0.086 0.000 0.817 92 G HN 0.340 8.630 8.290 -0.000 0.000 0.534 93 F N 1.041 120.411 119.950 -0.966 0.000 2.163 93 F HA 0.166 4.693 4.527 0.000 0.000 0.297 93 F C 2.412 177.818 175.800 -0.657 0.000 1.094 93 F CA 0.733 57.991 58.000 -1.236 0.000 1.290 93 F CB 0.082 38.092 39.000 -1.652 0.000 1.017 93 F HN -0.030 8.270 8.300 -0.000 0.000 0.483 94 L N 0.516 121.470 121.223 -0.449 0.000 2.083 94 L HA -0.153 4.187 4.340 0.000 0.000 0.209 94 L C -0.741 175.933 176.870 -0.327 0.000 1.083 94 L CA 1.070 55.687 54.840 -0.373 0.000 0.752 94 L CB -2.107 39.828 42.059 -0.207 0.000 0.899 94 L HN 0.129 8.359 8.230 -0.000 0.000 0.433 95 P HA -0.122 4.298 4.420 -0.000 0.000 0.228 95 P C 1.445 178.636 177.300 -0.183 0.000 1.151 95 P CA 1.217 64.206 63.100 -0.185 0.000 0.770 95 P CB -0.198 31.424 31.700 -0.131 0.000 0.786 96 T N -3.978 110.416 114.554 -0.267 0.000 3.113 96 T HA 0.094 4.444 4.350 0.000 0.000 0.256 96 T C 0.552 175.165 174.700 -0.145 0.000 1.131 96 T CA 0.164 62.170 62.100 -0.157 0.000 1.074 96 T CB -0.686 68.112 68.868 -0.117 0.000 0.944 96 T HN -0.036 8.204 8.240 -0.000 0.000 0.516 97 L N 2.341 123.383 121.223 -0.302 0.000 2.289 97 L HA 0.438 4.778 4.340 0.000 0.000 0.285 97 L C 1.516 178.266 176.870 -0.200 0.000 1.049 97 L CA -0.654 53.982 54.840 -0.340 0.000 0.804 97 L CB 1.657 43.453 42.059 -0.438 0.000 1.195 97 L HN 0.209 8.439 8.230 -0.000 0.000 0.428 98 S N 1.311 116.908 115.700 -0.171 0.000 2.486 98 S HA 0.110 4.580 4.470 0.000 0.000 0.220 98 S C 0.512 175.027 174.600 -0.142 0.000 1.011 98 S CA -0.107 58.017 58.200 -0.126 0.000 0.921 98 S CB 0.215 63.360 63.200 -0.092 0.000 0.785 98 S HN 0.728 9.038 8.310 -0.000 0.000 0.517 99 Q N 0.201 119.897 119.800 -0.173 0.000 2.389 99 Q HA 0.640 4.980 4.340 0.000 0.000 0.277 99 Q C -1.239 174.772 176.000 0.019 0.000 1.082 99 Q CA -0.692 55.029 55.803 -0.136 0.000 0.810 99 Q CB 2.609 31.086 28.738 -0.435 0.000 1.374 99 Q HN 0.362 8.632 8.270 -0.000 0.000 0.422 100 R N 2.051 122.644 120.500 0.155 0.000 2.548 100 R HA 0.661 5.001 4.340 0.000 0.000 0.280 100 R C -2.234 174.192 176.300 0.210 0.000 1.061 100 R CA -0.495 55.710 56.100 0.175 0.000 0.915 100 R CB 1.364 31.689 30.300 0.041 0.000 1.210 100 R HN 0.726 8.996 8.270 -0.000 0.000 0.442 101 L N 4.932 126.232 121.223 0.128 0.000 2.438 101 L HA 0.632 4.972 4.340 0.000 0.000 0.270 101 L C -1.699 175.165 176.870 -0.010 0.000 0.972 101 L CA -0.830 54.009 54.840 -0.002 0.000 0.831 101 L CB 2.216 44.131 42.059 -0.240 0.000 1.273 101 L HN 0.480 8.710 8.230 -0.000 0.000 0.405 102 V N 5.973 125.896 119.914 0.016 0.000 2.604 102 V HA 0.586 4.706 4.120 0.000 0.000 0.305 102 V C -0.476 175.631 176.094 0.021 0.000 1.043 102 V CA -0.516 61.787 62.300 0.005 0.000 0.888 102 V CB 1.985 33.841 31.823 0.055 0.000 0.995 102 V HN 0.668 8.858 8.190 -0.000 0.000 0.429 103 I N 2.848 123.439 120.570 0.035 0.000 2.607 103 I HA 0.546 4.716 4.170 0.000 0.000 0.290 103 I C -1.676 174.564 176.117 0.205 0.000 1.129 103 I CA -0.290 61.084 61.300 0.123 0.000 1.042 103 I CB 2.243 40.306 38.000 0.105 0.000 1.242 103 I HN 0.588 8.798 8.210 -0.000 0.000 0.421 104 D N 7.457 127.975 120.400 0.196 0.000 2.362 104 D HA 0.560 5.200 4.640 0.000 0.000 0.247 104 D C -1.575 174.813 176.300 0.147 0.000 1.050 104 D CA 0.221 54.267 54.000 0.076 0.000 0.839 104 D CB 1.923 42.740 40.800 0.028 0.000 1.283 104 D HN 0.470 8.840 8.370 -0.000 0.000 0.477 105 Y N -1.716 118.525 120.300 -0.099 0.000 2.624 105 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 105 Y C -1.048 174.717 175.900 -0.225 0.000 1.155 105 Y CA -1.529 56.489 58.100 -0.136 0.000 1.046 105 Y CB 0.582 39.012 38.460 -0.051 0.000 1.316 105 Y HN 0.109 8.389 8.280 -0.000 0.000 0.457 106 F N 1.911 121.769 119.950 -0.154 0.000 2.450 106 F HA 0.333 4.860 4.527 0.000 0.000 0.339 106 F C 0.415 176.031 175.800 -0.307 0.000 1.146 106 F CA -0.370 57.397 58.000 -0.388 0.000 1.267 106 F CB 0.726 39.217 39.000 -0.847 0.000 1.178 106 F HN 0.358 8.658 8.300 -0.000 0.000 0.585 107 L N 4.656 125.890 121.223 0.019 0.000 2.358 107 L HA 0.189 4.529 4.340 0.000 0.000 0.274 107 L C -0.598 176.321 176.870 0.083 0.000 1.136 107 L CA -0.457 54.428 54.840 0.074 0.000 0.970 107 L CB -0.703 41.398 42.059 0.069 0.000 1.314 107 L HN 0.520 8.750 8.230 -0.000 0.000 0.427 108 Y N 0.000 120.401 120.300 0.168 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.153 58.100 0.088 0.000 1.940 108 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 108 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758