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 2b7t_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGPVLPKNAL MQLNEIKPGL QYMLLSQTGP VHAPLFVMSV EVNGQVFEGS DATA SEQUENCE GPTKKKAKLH AAEKALRSFV QFP 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 P HA 0.000 4.420 4.420 0.000 0.000 0.000 1 P C 0.000 177.299 177.300 -0.002 0.000 0.000 1 P CA 0.000 63.100 63.100 0.001 0.000 0.000 1 P CB 0.000 31.700 31.700 0.000 0.000 0.000 2 G N -1.933 106.864 108.800 -0.005 0.000 2.320 2 G HA2 0.010 3.963 3.960 -0.012 0.000 0.296 2 G HA3 0.010 3.965 3.960 -0.007 0.000 0.296 2 G C -2.249 172.645 174.900 -0.010 0.000 1.306 2 G CA 0.082 45.177 45.100 -0.009 0.000 0.836 2 G HN -0.074 8.213 8.290 -0.005 0.000 0.517 3 P HA 0.194 4.607 4.420 -0.013 0.000 0.257 3 P C 0.099 177.387 177.300 -0.020 0.000 1.281 3 P CA -0.178 62.913 63.100 -0.014 0.000 0.826 3 P CB 0.552 32.244 31.700 -0.013 0.000 1.237 4 V N -4.965 114.936 119.914 -0.022 0.000 3.488 4 V HA -0.094 4.009 4.120 -0.028 0.000 0.273 4 V C -0.818 175.253 176.094 -0.039 0.000 1.209 4 V CA 1.357 63.640 62.300 -0.029 0.000 1.179 4 V CB -0.555 31.253 31.823 -0.026 0.000 0.842 4 V HN -0.290 7.803 8.190 -0.018 0.086 0.515 5 L N -0.018 121.181 121.223 -0.040 0.000 2.408 5 L HA 0.472 4.772 4.340 -0.067 0.000 0.268 5 L C -2.297 174.548 176.870 -0.041 0.000 0.986 5 L CA -3.128 51.680 54.840 -0.053 0.000 0.820 5 L CB 2.103 44.127 42.059 -0.057 0.000 1.303 5 L HN -0.618 7.477 8.230 -0.030 0.117 0.411 6 P HA -0.142 4.257 4.420 -0.036 0.000 0.235 6 P C 0.165 177.453 177.300 -0.021 0.000 1.068 6 P CA 0.678 63.757 63.100 -0.035 0.000 0.934 6 P CB -0.128 31.549 31.700 -0.039 0.000 0.863 7 K N 7.914 128.302 120.400 -0.019 0.000 1.980 7 K HA -0.592 3.852 4.320 -0.015 -0.133 0.223 7 K C 1.537 178.132 176.600 -0.008 0.000 1.052 7 K CA 4.603 60.882 56.287 -0.014 0.000 0.974 7 K CB 0.015 32.506 32.500 -0.014 0.000 0.734 7 K HN 0.579 8.815 8.250 -0.023 0.000 0.447 8 N N -2.508 116.188 118.700 -0.006 0.000 2.025 8 N HA -0.267 4.472 4.740 -0.002 0.000 0.194 8 N C 1.797 177.309 175.510 0.003 0.000 1.044 8 N CA 3.206 56.255 53.050 -0.002 0.000 0.851 8 N CB -1.409 37.075 38.487 -0.004 0.000 1.036 8 N HN 0.153 8.528 8.380 -0.009 0.000 0.422 9 A N 0.719 123.542 122.820 0.006 0.000 1.851 9 A HA -0.268 4.060 4.320 0.014 0.000 0.216 9 A C 2.001 179.596 177.584 0.018 0.000 1.195 9 A CA 2.794 54.840 52.037 0.015 0.000 0.622 9 A CB -0.526 18.488 19.000 0.023 0.000 0.831 9 A HN -0.274 7.877 8.150 0.002 0.000 0.444 10 L N -2.337 118.896 121.223 0.017 0.000 2.017 10 L HA -0.305 4.064 4.340 0.049 0.000 0.208 10 L C 2.621 179.503 176.870 0.019 0.000 1.073 10 L CA 3.207 58.061 54.840 0.024 0.000 0.745 10 L CB -0.850 41.211 42.059 0.004 0.000 0.894 10 L HN -0.109 8.126 8.230 0.007 0.000 0.432 11 M N -0.952 118.652 119.600 0.008 0.000 2.108 11 M HA -0.287 4.319 4.480 0.008 -0.121 0.261 11 M C 1.855 178.160 176.300 0.009 0.000 1.066 11 M CA 2.811 58.115 55.300 0.006 0.000 1.107 11 M CB -0.985 31.616 32.600 0.001 0.000 1.356 11 M HN 0.057 8.349 8.290 0.003 0.000 0.406 12 Q N 0.570 120.375 119.800 0.008 0.000 1.998 12 Q HA -0.360 3.985 4.340 0.009 0.000 0.209 12 Q C 2.386 178.390 176.000 0.007 0.000 1.002 12 Q CA 3.262 59.071 55.803 0.009 0.000 0.858 12 Q CB 0.061 28.804 28.738 0.009 0.000 0.932 12 Q HN -0.200 8.012 8.270 0.008 0.062 0.416 13 L N -3.864 117.361 121.223 0.003 0.000 2.217 13 L HA -0.118 4.208 4.340 -0.023 0.000 0.211 13 L C 1.773 178.638 176.870 -0.009 0.000 1.107 13 L CA 2.573 57.404 54.840 -0.016 0.000 0.783 13 L CB -1.646 40.386 42.059 -0.045 0.000 0.919 13 L HN -0.089 8.146 8.230 0.009 0.000 0.442 14 N N 0.964 119.672 118.700 0.015 0.000 2.084 14 N HA -0.420 4.335 4.740 0.025 0.000 0.190 14 N C 1.348 176.862 175.510 0.008 0.000 1.030 14 N CA 3.175 56.236 53.050 0.020 0.000 0.849 14 N CB 0.301 38.804 38.487 0.026 0.000 1.012 14 N HN 0.290 8.682 8.380 0.020 0.000 0.423 15 E N -1.236 118.969 120.200 0.008 0.000 2.023 15 E HA -0.310 4.045 4.350 0.008 0.000 0.196 15 E C 2.282 178.887 176.600 0.010 0.000 1.003 15 E CA 2.289 58.694 56.400 0.009 0.000 0.809 15 E CB -0.012 29.695 29.700 0.010 0.000 0.755 15 E HN -0.331 8.034 8.360 0.009 0.000 0.449 16 I N -2.049 118.528 120.570 0.011 0.000 2.208 16 I HA -0.327 3.867 4.170 0.040 0.000 0.245 16 I C 1.316 177.437 176.117 0.006 0.000 1.097 16 I CA 2.718 64.033 61.300 0.025 0.000 1.363 16 I CB 0.684 38.710 38.000 0.043 0.000 1.051 16 I HN -0.340 7.875 8.210 0.009 0.000 0.413 17 K N -3.003 117.374 120.400 -0.038 0.000 2.723 17 K HA 0.494 4.785 4.320 -0.048 0.000 0.229 17 K C -2.059 174.509 176.600 -0.052 0.000 1.022 17 K CA -2.900 53.344 56.287 -0.073 0.000 1.045 17 K CB 1.391 33.783 32.500 -0.180 0.000 1.227 17 K HN 0.203 8.318 8.250 -0.037 0.113 0.516 18 P HA 0.136 4.601 4.420 0.007 -0.040 0.228 18 P C -0.821 176.474 177.300 -0.007 0.000 1.748 18 P CA -0.027 63.070 63.100 -0.005 0.000 0.909 18 P CB -1.769 29.933 31.700 0.003 0.000 1.882 19 G N -0.516 108.266 108.800 -0.030 0.000 5.312 19 G HA2 -0.055 3.898 3.960 -0.011 0.000 0.204 19 G HA3 -0.055 3.880 3.960 -0.041 0.000 0.204 19 G C -1.777 173.065 174.900 -0.097 0.000 1.097 19 G CA 0.646 45.722 45.100 -0.040 0.000 0.621 19 G HN -0.143 8.028 8.290 -0.050 0.088 0.290 20 L N -0.157 120.982 121.223 -0.141 0.000 2.360 20 L HA 0.361 4.705 4.340 -0.290 -0.178 0.271 20 L C -0.358 176.279 176.870 -0.389 0.000 1.057 20 L CA -0.899 53.736 54.840 -0.342 0.000 0.803 20 L CB 2.071 43.790 42.059 -0.566 0.000 1.207 20 L HN -0.277 7.916 8.230 -0.062 0.000 0.445 21 Q N 1.165 120.707 119.800 -0.431 0.000 2.347 21 Q HA 0.341 4.658 4.340 -0.037 0.000 0.265 21 Q C -1.481 174.390 176.000 -0.214 0.000 1.024 21 Q CA -1.149 54.533 55.803 -0.201 0.000 0.731 21 Q CB 1.815 30.503 28.738 -0.084 0.000 1.245 21 Q HN 0.288 8.319 8.270 -0.399 0.000 0.472 22 Y N 3.820 124.121 120.300 0.002 0.000 2.342 22 Y HA 0.599 5.338 4.550 0.015 -0.179 0.334 22 Y C -0.083 175.825 175.900 0.014 0.000 1.067 22 Y CA -1.688 56.417 58.100 0.009 0.000 1.128 22 Y CB 1.550 40.012 38.460 0.002 0.000 1.200 22 Y HN 0.381 8.905 8.280 0.408 0.000 0.464 23 M N 2.683 122.379 119.600 0.161 0.000 2.393 23 M HA 0.284 4.825 4.480 0.101 0.000 0.299 23 M C -2.582 173.780 176.300 0.102 0.000 1.103 23 M CA -1.223 54.140 55.300 0.105 0.000 0.910 23 M CB 3.821 36.460 32.600 0.066 0.000 1.659 23 M HN 0.872 9.252 8.290 0.151 0.000 0.445 24 L N 6.282 127.562 121.223 0.094 0.000 2.265 24 L HA 0.659 5.228 4.340 0.123 -0.155 0.289 24 L C -1.554 175.370 176.870 0.090 0.000 1.033 24 L CA -1.275 53.631 54.840 0.110 0.000 0.814 24 L CB 0.201 42.336 42.059 0.126 0.000 1.203 24 L HN 0.176 8.456 8.230 0.084 0.000 0.423 25 L N 6.815 128.090 121.223 0.085 0.000 2.329 25 L HA 0.502 4.867 4.340 0.041 0.000 0.279 25 L C -0.583 176.313 176.870 0.044 0.000 1.014 25 L CA -1.903 52.969 54.840 0.053 0.000 0.814 25 L CB 2.042 44.126 42.059 0.040 0.000 1.257 25 L HN 0.862 9.154 8.230 0.104 0.000 0.424 26 S N 0.096 115.801 115.700 0.009 0.000 2.548 26 S HA -0.024 4.447 4.470 0.003 0.000 0.277 26 S C -0.174 174.366 174.600 -0.100 0.000 1.315 26 S CA -0.658 57.528 58.200 -0.024 0.000 1.050 26 S CB 0.675 63.854 63.200 -0.034 0.000 0.918 26 S HN 0.054 8.368 8.310 0.007 0.000 0.497 27 Q N 6.582 126.250 119.800 -0.219 0.000 2.757 27 Q HA -0.361 3.747 4.340 -0.749 -0.218 0.366 27 Q C -0.942 174.859 176.000 -0.332 0.000 1.083 27 Q CA 1.646 57.123 55.803 -0.543 0.000 1.146 27 Q CB 0.196 28.453 28.738 -0.803 0.000 1.060 27 Q HN 0.474 8.665 8.270 -0.131 0.000 0.416 28 T N 5.774 120.138 114.554 -0.317 0.000 2.627 28 T HA 0.347 4.604 4.350 -0.156 0.000 0.294 28 T C -2.159 172.441 174.700 -0.167 0.000 1.230 28 T CA -1.203 60.788 62.100 -0.181 0.000 1.084 28 T CB 1.437 70.238 68.868 -0.112 0.000 1.693 28 T HN 0.671 8.665 8.240 -0.411 0.000 0.465 29 G N -0.836 107.902 108.800 -0.104 0.000 2.356 29 G HA2 -0.076 3.839 3.960 -0.075 0.000 0.300 29 G HA3 -0.076 4.004 3.960 -0.109 -0.186 0.300 29 G C -2.099 172.761 174.900 -0.067 0.000 1.331 29 G CA -0.036 45.011 45.100 -0.090 0.000 0.905 29 G HN -0.297 7.944 8.290 -0.081 0.000 0.587 30 P HA 0.069 4.498 4.420 0.015 0.000 0.263 30 P C -0.962 176.365 177.300 0.045 0.000 1.386 30 P CA 0.192 63.271 63.100 -0.035 0.000 0.797 30 P CB -1.183 30.462 31.700 -0.091 0.000 1.381 31 V N -5.147 114.771 119.914 0.007 0.000 0.595 31 V HA -0.440 3.688 4.120 0.012 0.000 0.063 31 V C -0.025 176.117 176.094 0.080 0.000 2.679 31 V CA 2.647 64.975 62.300 0.047 0.000 3.697 31 V CB -1.618 30.250 31.823 0.075 0.000 1.169 31 V HN -0.025 8.020 8.190 -0.032 0.126 1.121 32 H N -0.605 118.468 119.070 0.005 0.000 2.652 32 H HA 0.249 4.811 4.556 0.010 0.000 0.274 32 H C -0.591 174.747 175.328 0.017 0.000 1.021 32 H CA 0.059 56.113 56.048 0.010 0.000 1.187 32 H CB 1.373 31.141 29.762 0.009 0.000 1.505 32 H HN -0.316 7.875 8.280 0.065 0.127 0.530 33 A N 0.881 123.497 122.820 -0.341 0.000 2.455 33 A HA 0.404 4.663 4.320 -0.102 0.000 0.300 33 A C -3.099 174.415 177.584 -0.116 0.000 1.040 33 A CA -2.618 49.292 52.037 -0.210 0.000 0.697 33 A CB 2.076 20.900 19.000 -0.293 0.000 1.265 33 A HN -0.456 7.442 8.150 -0.326 0.056 0.407 34 P HA 0.237 4.733 4.420 -0.117 -0.146 0.269 34 P C -1.692 175.615 177.300 0.012 0.000 1.215 34 P CA -0.352 62.729 63.100 -0.032 0.000 0.780 34 P CB 0.628 32.392 31.700 0.106 0.000 0.898 35 L N 0.571 121.742 121.223 -0.086 0.000 2.505 35 L HA 0.337 4.957 4.340 0.225 -0.144 0.266 35 L C -2.560 174.272 176.870 -0.063 0.000 0.954 35 L CA -0.094 54.769 54.840 0.039 0.000 0.852 35 L CB 3.291 45.352 42.059 0.003 0.000 1.282 35 L HN 0.351 8.567 8.230 -0.270 -0.148 0.403 36 F N 4.745 124.703 119.950 0.012 0.000 2.546 36 F HA 0.407 4.942 4.527 0.014 0.000 0.320 36 F C -1.533 174.286 175.800 0.032 0.000 1.076 36 F CA -1.717 56.294 58.000 0.018 0.000 0.928 36 F CB 3.469 42.479 39.000 0.017 0.000 1.189 36 F HN 0.882 9.504 8.300 0.536 0.000 0.465 37 V N -3.430 116.607 119.914 0.205 0.000 2.604 37 V HA 0.827 5.202 4.120 0.147 -0.166 0.305 37 V C -1.901 174.271 176.094 0.130 0.000 1.043 37 V CA -2.353 60.030 62.300 0.139 0.000 0.888 37 V CB 3.108 34.980 31.823 0.081 0.000 0.995 37 V HN 0.624 8.921 8.190 0.177 0.000 0.429 38 M N 6.336 126.007 119.600 0.117 0.000 2.364 38 M HA 0.811 5.580 4.480 0.116 -0.221 0.334 38 M C -1.102 175.254 176.300 0.095 0.000 1.107 38 M CA -1.543 53.828 55.300 0.118 0.000 0.988 38 M CB 3.765 36.454 32.600 0.147 0.000 1.673 38 M HN 0.860 9.216 8.290 0.110 0.000 0.441 39 S N 3.619 119.370 115.700 0.084 0.000 2.438 39 S HA 0.453 5.143 4.470 0.063 -0.182 0.293 39 S C -1.185 173.448 174.600 0.056 0.000 1.141 39 S CA -1.481 56.756 58.200 0.062 0.000 1.080 39 S CB 0.865 64.087 63.200 0.037 0.000 0.978 39 S HN 0.829 9.193 8.310 0.090 0.000 0.479 40 V N 4.943 124.878 119.914 0.037 0.000 2.495 40 V HA 0.568 4.795 4.120 -0.166 -0.206 0.298 40 V C -1.976 174.074 176.094 -0.074 0.000 1.031 40 V CA -2.397 59.840 62.300 -0.106 0.000 0.871 40 V CB 3.657 35.353 31.823 -0.212 0.000 0.988 40 V HN 1.028 9.156 8.190 0.084 0.112 0.432 41 E N 9.489 129.595 120.200 -0.155 0.000 2.151 41 E HA 0.545 5.137 4.350 0.035 -0.220 0.275 41 E C -1.533 174.980 176.600 -0.147 0.000 0.936 41 E CA -1.644 54.712 56.400 -0.074 0.000 0.777 41 E CB 2.119 31.782 29.700 -0.062 0.000 1.108 41 E HN 0.556 8.642 8.360 -0.253 0.122 0.401 42 V N 6.446 126.301 119.914 -0.098 0.000 3.548 42 V HA 0.257 4.206 4.120 -0.286 0.000 0.279 42 V C -1.611 174.348 176.094 -0.224 0.000 1.446 42 V CA -0.623 61.532 62.300 -0.241 0.000 1.023 42 V CB 1.991 33.571 31.823 -0.405 0.000 0.820 42 V HN 0.307 8.518 8.190 0.036 0.000 0.438 43 N N -2.450 116.198 118.700 -0.086 0.000 1.850 43 N HA -0.032 4.679 4.740 -0.049 0.000 0.225 43 N C -0.175 175.345 175.510 0.017 0.000 1.455 43 N CA 1.053 54.085 53.050 -0.031 0.000 0.689 43 N CB 2.535 41.034 38.487 0.020 0.000 1.034 43 N HN 0.005 8.615 8.380 -0.042 -0.255 0.581 44 G N -1.216 107.593 108.800 0.014 0.000 2.425 44 G HA2 -0.230 3.732 3.960 0.004 0.000 0.177 44 G HA3 -0.230 3.744 3.960 0.024 0.000 0.177 44 G C -1.753 173.155 174.900 0.013 0.000 0.999 44 G CA 0.440 45.549 45.100 0.016 0.000 0.723 44 G HN 0.387 9.079 8.290 -0.002 -0.403 0.491 45 Q N -0.391 119.428 119.800 0.031 0.000 2.345 45 Q HA 0.407 4.727 4.340 -0.032 0.000 0.275 45 Q C -2.150 173.883 176.000 0.055 0.000 1.063 45 Q CA -1.847 53.957 55.803 0.002 0.000 0.819 45 Q CB 2.873 31.585 28.738 -0.044 0.000 1.356 45 Q HN -0.407 7.896 8.270 0.055 0.000 0.418 46 V N -0.939 118.964 119.914 -0.017 0.000 2.472 46 V HA 0.713 5.023 4.120 0.129 -0.112 0.290 46 V C -1.632 174.445 176.094 -0.029 0.000 1.037 46 V CA -2.183 60.139 62.300 0.036 0.000 0.908 46 V CB 1.161 32.985 31.823 0.002 0.000 0.985 46 V HN 0.199 8.343 8.190 -0.076 0.000 0.454 47 F N 6.293 126.207 119.950 -0.060 0.000 2.449 47 F HA 0.284 4.786 4.527 -0.042 0.000 0.342 47 F C -1.106 174.661 175.800 -0.056 0.000 1.127 47 F CA -0.814 57.154 58.000 -0.053 0.000 0.975 47 F CB 3.339 42.306 39.000 -0.056 0.000 1.146 47 F HN 0.884 9.245 8.300 0.309 0.124 0.444 48 E N 4.544 124.789 120.200 0.075 0.000 2.156 48 E HA 0.691 5.292 4.350 0.038 -0.228 0.279 48 E C -0.343 176.215 176.600 -0.069 0.000 0.965 48 E CA -1.210 55.198 56.400 0.013 0.000 0.789 48 E CB 2.865 32.559 29.700 -0.010 0.000 1.098 48 E HN 0.536 8.910 8.360 0.023 0.000 0.397 49 G N 3.076 111.828 108.800 -0.080 0.000 2.617 49 G HA2 0.469 4.073 3.960 -0.593 0.000 0.306 49 G HA3 0.469 4.406 3.960 -0.216 -0.107 0.306 49 G C -2.539 172.369 174.900 0.013 0.000 1.360 49 G CA -0.718 44.236 45.100 -0.244 0.000 0.983 49 G HN 0.776 9.069 8.290 0.005 0.000 0.496 50 S N 2.991 118.771 115.700 0.133 0.000 2.462 50 S HA 0.896 5.648 4.470 0.170 -0.180 0.294 50 S C -0.085 174.691 174.600 0.292 0.000 1.144 50 S CA -1.734 56.598 58.200 0.220 0.000 1.088 50 S CB 1.874 65.175 63.200 0.168 0.000 1.009 50 S HN -0.383 7.954 8.310 0.045 0.000 0.484 51 G N 1.026 109.948 108.800 0.204 0.000 2.620 51 G HA2 0.498 4.525 3.960 0.110 0.000 0.301 51 G HA3 0.498 4.499 3.960 0.093 0.015 0.301 51 G C -2.425 172.581 174.900 0.177 0.000 1.347 51 G CA -2.135 43.048 45.100 0.139 0.000 0.971 51 G HN 0.687 9.105 8.290 0.214 0.000 0.488 52 P HA 0.048 4.798 4.420 0.245 -0.183 0.236 52 P C -1.414 176.004 177.300 0.197 0.000 1.172 52 P CA 0.303 63.509 63.100 0.177 0.000 0.759 52 P CB 0.438 32.184 31.700 0.077 0.000 0.843 53 T N -3.607 110.925 114.554 -0.037 0.000 2.923 53 T HA 0.187 3.906 4.350 -1.051 0.000 0.311 53 T C -0.135 174.150 174.700 -0.692 0.000 1.183 53 T CA -2.495 59.278 62.100 -0.544 0.000 1.020 53 T CB 2.329 71.011 68.868 -0.310 0.000 1.165 53 T HN -0.949 7.173 8.240 -0.004 0.116 0.482 54 K N 5.905 125.563 120.400 -1.237 0.000 2.160 54 K HA -0.340 3.794 4.320 -0.309 0.000 0.206 54 K C 1.683 178.124 176.600 -0.265 0.000 1.047 54 K CA 3.464 59.409 56.287 -0.570 0.000 0.930 54 K CB -0.382 31.831 32.500 -0.479 0.000 0.720 54 K HN 0.621 7.614 8.250 -2.096 0.000 0.450 55 K N -2.210 118.028 120.400 -0.269 0.000 2.211 55 K HA -0.212 4.013 4.320 -0.159 0.000 0.203 55 K C 2.143 178.681 176.600 -0.104 0.000 1.050 55 K CA 3.014 59.200 56.287 -0.168 0.000 0.945 55 K CB -0.239 32.165 32.500 -0.160 0.000 0.732 55 K HN -0.526 7.484 8.250 -0.362 0.022 0.451 56 K N -0.271 120.071 120.400 -0.097 0.000 2.186 56 K HA -0.138 4.168 4.320 -0.023 0.000 0.202 56 K C 1.626 178.251 176.600 0.041 0.000 1.052 56 K CA 2.274 58.542 56.287 -0.032 0.000 0.965 56 K CB 0.099 32.576 32.500 -0.038 0.000 0.746 56 K HN -0.464 7.557 8.250 -0.157 0.136 0.457 57 A N 0.403 123.247 122.820 0.040 0.000 1.845 57 A HA -0.325 4.061 4.320 0.186 0.045 0.215 57 A C 1.575 179.236 177.584 0.128 0.000 1.195 57 A CA 3.479 55.587 52.037 0.118 0.000 0.616 57 A CB -0.510 18.559 19.000 0.116 0.000 0.832 57 A HN 0.218 8.347 8.150 -0.036 0.000 0.443 58 K N -1.827 118.625 120.400 0.087 0.000 2.063 58 K HA -0.367 4.080 4.320 0.212 0.000 0.208 58 K C 1.906 178.596 176.600 0.150 0.000 1.048 58 K CA 3.093 59.466 56.287 0.143 0.000 0.928 58 K CB -0.606 31.933 32.500 0.065 0.000 0.713 58 K HN -0.160 8.107 8.250 0.027 0.000 0.442 59 L N 0.092 121.368 121.223 0.088 0.000 1.990 59 L HA -0.493 3.897 4.340 0.084 0.000 0.213 59 L C 1.176 178.136 176.870 0.149 0.000 1.072 59 L CA 4.072 58.965 54.840 0.088 0.000 0.755 59 L CB -0.204 41.876 42.059 0.035 0.000 0.889 59 L HN -0.734 7.521 8.230 0.042 0.000 0.432 60 H N -0.213 118.882 119.070 0.041 0.000 2.290 60 H HA -0.498 4.082 4.556 0.039 0.000 0.298 60 H C 1.829 177.194 175.328 0.063 0.000 1.087 60 H CA 2.914 58.991 56.048 0.049 0.000 1.291 60 H CB 0.485 30.278 29.762 0.053 0.000 1.369 60 H HN 0.137 8.551 8.280 0.223 0.000 0.492 61 A N -1.211 121.685 122.820 0.126 0.000 1.841 61 A HA -0.454 3.872 4.320 0.010 0.000 0.216 61 A C 1.742 179.350 177.584 0.039 0.000 1.199 61 A CA 3.355 55.429 52.037 0.062 0.000 0.621 61 A CB -0.700 18.359 19.000 0.100 0.000 0.835 61 A HN 0.153 8.406 8.150 0.172 0.000 0.445 62 A N -2.224 120.631 122.820 0.059 0.000 1.902 62 A HA -0.335 3.918 4.320 -0.112 0.000 0.217 62 A C 1.971 179.536 177.584 -0.031 0.000 1.181 62 A CA 3.003 55.038 52.037 -0.004 0.000 0.623 62 A CB -1.059 18.021 19.000 0.134 0.000 0.818 62 A HN 0.184 8.413 8.150 0.131 0.000 0.443 63 E N -0.564 119.657 120.200 0.035 0.000 2.012 63 E HA -0.415 3.946 4.350 0.018 0.000 0.197 63 E C 1.909 178.518 176.600 0.015 0.000 1.007 63 E CA 3.208 59.631 56.400 0.038 0.000 0.816 63 E CB -0.219 29.532 29.700 0.085 0.000 0.762 63 E HN 0.112 8.415 8.360 0.081 0.105 0.451 64 K N -0.661 119.769 120.400 0.050 0.000 2.063 64 K HA -0.365 3.993 4.320 0.063 0.000 0.208 64 K C 2.333 178.847 176.600 -0.144 0.000 1.048 64 K CA 3.401 59.709 56.287 0.035 0.000 0.928 64 K CB -0.239 32.325 32.500 0.106 0.000 0.713 64 K HN -0.302 8.012 8.250 0.106 0.000 0.442 65 A N 0.538 123.147 122.820 -0.351 0.000 1.851 65 A HA -0.361 2.680 4.320 -2.133 0.000 0.216 65 A C 2.013 179.194 177.584 -0.672 0.000 1.195 65 A CA 3.349 54.782 52.037 -1.006 0.000 0.622 65 A CB -0.678 17.855 19.000 -0.778 0.000 0.831 65 A HN 0.246 8.102 8.150 -0.195 0.177 0.444 66 L N -2.137 118.888 121.223 -0.330 0.000 2.056 66 L HA -0.271 4.023 4.340 -0.076 0.000 0.207 66 L C 2.397 179.296 176.870 0.047 0.000 1.078 66 L CA 2.681 57.461 54.840 -0.101 0.000 0.749 66 L CB -1.610 40.407 42.059 -0.070 0.000 0.901 66 L HN -0.243 7.819 8.230 -0.280 0.000 0.433 67 R N -0.333 120.170 120.500 0.006 0.000 2.080 67 R HA -0.450 3.915 4.340 0.043 0.000 0.236 67 R C 2.228 178.576 176.300 0.080 0.000 1.137 67 R CA 3.627 59.752 56.100 0.042 0.000 0.943 67 R CB -0.479 29.843 30.300 0.037 0.000 0.846 67 R HN 0.271 8.521 8.270 -0.034 0.000 0.431 68 S N -1.256 114.504 115.700 0.100 0.000 2.353 68 S HA -0.274 4.338 4.470 0.238 0.000 0.222 68 S C 2.618 177.368 174.600 0.250 0.000 1.035 68 S CA 3.649 61.975 58.200 0.210 0.000 1.025 68 S CB -0.255 63.132 63.200 0.312 0.000 0.902 68 S HN 0.152 8.367 8.310 0.038 0.118 0.440 69 F N 1.852 121.802 119.950 0.001 0.000 2.216 69 F HA -0.271 4.315 4.527 0.098 0.000 0.300 69 F C 0.758 176.576 175.800 0.031 0.000 1.085 69 F CA 2.713 60.724 58.000 0.018 0.000 1.326 69 F CB 0.450 39.392 39.000 -0.097 0.000 1.027 69 F HN -0.241 8.152 8.300 0.155 0.000 0.497 70 V N -2.009 117.933 119.914 0.048 0.000 2.725 70 V HA -0.208 3.786 4.120 -0.210 0.000 0.247 70 V C 0.653 176.718 176.094 -0.049 0.000 1.058 70 V CA 2.385 64.648 62.300 -0.061 0.000 1.080 70 V CB 0.826 32.665 31.823 0.027 0.000 0.713 70 V HN -0.042 8.158 8.190 0.170 0.092 0.465 71 Q N -2.580 117.220 119.800 0.001 0.000 2.330 71 Q HA 0.044 4.322 4.340 -0.104 0.000 0.254 71 Q C -0.393 175.535 176.000 -0.118 0.000 0.777 71 Q CA -0.198 55.559 55.803 -0.076 0.000 0.972 71 Q CB 3.434 32.110 28.738 -0.103 0.000 1.236 71 Q HN -0.139 8.160 8.270 0.048 0.000 0.508 72 F N -2.781 117.191 119.950 0.037 0.000 1.499 72 F HA -0.345 4.230 4.527 0.081 0.000 0.156 72 F C -2.176 173.651 175.800 0.045 0.000 0.369 72 F CA -0.704 57.329 58.000 0.055 0.000 0.512 72 F CB -2.288 36.743 39.000 0.052 0.000 1.334 72 F HN -0.668 7.641 8.300 0.178 0.098 0.650 73 P HA 0.000 4.754 4.420 0.557 0.000 0.216 73 P CA 0.000 63.331 63.100 0.386 0.000 0.800 73 P CB 0.000 31.862 31.700 0.270 0.000 0.726