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 1t23_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTRNFVLRD EDGNEHGVFT GKQPRQAALK AANRGSGTKA NPDIIRLRER DATA SEQUENCE GTKKVHVFKA WKEIVDAPKN RPAWMPEKIS KPFVKKERIE KLE 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 4.476 4.470 0.010 0.000 0.327 1 S C 0.000 174.606 174.600 0.010 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 N N 2.656 121.362 118.700 0.010 0.000 2.504 2 N HA 0.252 5.002 4.740 0.018 0.000 0.280 2 N C -1.974 173.542 175.510 0.010 0.000 1.052 2 N CA 0.621 53.679 53.050 0.015 0.000 0.887 2 N CB 1.290 39.789 38.487 0.020 0.000 1.323 2 N HN 0.227 8.610 8.380 0.006 0.000 0.509 3 T N 3.181 117.745 114.554 0.017 0.000 2.921 3 T HA 0.303 4.795 4.350 0.008 -0.137 0.297 3 T C -1.503 173.226 174.700 0.048 0.000 1.013 3 T CA -0.501 61.611 62.100 0.018 0.000 0.990 3 T CB 2.334 71.206 68.868 0.007 0.000 1.023 3 T HN 0.325 8.577 8.240 0.020 0.000 0.447 4 R N 4.069 124.619 120.500 0.083 0.000 2.439 4 R HA 0.349 4.750 4.340 0.102 0.000 0.310 4 R C -1.205 175.229 176.300 0.224 0.000 0.955 4 R CA -1.828 54.366 56.100 0.156 0.000 0.853 4 R CB 1.674 32.126 30.300 0.254 0.000 1.171 4 R HN 0.928 9.116 8.270 0.065 0.122 0.449 5 N N 3.730 122.507 118.700 0.129 0.000 2.530 5 N HA 0.433 5.446 4.740 0.214 -0.145 0.277 5 N C -1.300 174.262 175.510 0.088 0.000 1.168 5 N CA 0.178 53.310 53.050 0.137 0.000 0.979 5 N CB 1.823 40.329 38.487 0.032 0.000 1.141 5 N HN 0.405 8.814 8.380 0.049 0.000 0.459 6 F N 0.898 120.882 119.950 0.057 0.000 2.626 6 F HA 0.187 4.725 4.527 0.019 0.000 0.311 6 F C -2.286 173.515 175.800 0.002 0.000 1.088 6 F CA -0.829 57.187 58.000 0.026 0.000 0.949 6 F CB 5.061 44.063 39.000 0.004 0.000 1.322 6 F HN 0.083 8.586 8.300 0.337 0.000 0.461 7 V N -2.124 117.867 119.914 0.129 0.000 2.588 7 V HA 1.149 5.461 4.120 -0.026 -0.208 0.304 7 V C -2.023 174.112 176.094 0.067 0.000 1.042 7 V CA -2.026 60.294 62.300 0.033 0.000 0.877 7 V CB 2.206 34.017 31.823 -0.020 0.000 0.996 7 V HN -0.221 8.046 8.190 0.129 0.000 0.425 8 L N -1.683 119.557 121.223 0.027 0.000 2.775 8 L HA 0.520 4.902 4.340 0.069 0.000 0.263 8 L C -2.629 174.269 176.870 0.048 0.000 1.017 8 L CA -0.249 54.628 54.840 0.062 0.000 0.891 8 L CB 3.169 45.290 42.059 0.103 0.000 1.482 8 L HN 0.696 8.815 8.230 -0.038 0.088 0.410 9 R N -1.914 118.629 120.500 0.071 0.000 2.473 9 R HA 0.331 4.713 4.340 0.069 0.000 0.303 9 R C -1.728 174.620 176.300 0.080 0.000 1.002 9 R CA -1.066 55.074 56.100 0.066 0.000 0.884 9 R CB 2.738 33.060 30.300 0.036 0.000 1.173 9 R HN 0.363 8.681 8.270 0.080 0.000 0.464 10 D N 2.570 123.019 120.400 0.082 0.000 2.315 10 D HA -0.108 4.632 4.640 0.087 -0.048 0.275 10 D C 0.321 176.589 176.300 -0.053 0.000 1.218 10 D CA 1.348 55.346 54.000 -0.004 0.000 1.040 10 D CB 0.819 41.413 40.800 -0.342 0.000 1.123 10 D HN 0.421 8.906 8.370 0.134 -0.034 0.541 11 E N -3.431 116.705 120.200 -0.107 0.000 2.298 11 E HA -0.240 4.229 4.350 -0.075 -0.164 0.235 11 E C -1.687 174.908 176.600 -0.008 0.000 1.167 11 E CA 1.135 57.496 56.400 -0.065 0.000 0.708 11 E CB -1.967 27.694 29.700 -0.065 0.000 1.236 11 E HN 0.639 8.827 8.360 -0.161 0.075 0.386 12 D N -7.690 112.724 120.400 0.024 0.000 3.067 12 D HA -0.327 4.616 4.640 0.082 -0.253 0.216 12 D C 0.525 176.864 176.300 0.066 0.000 1.162 12 D CA 2.056 56.087 54.000 0.052 0.000 0.960 12 D CB -0.664 40.145 40.800 0.016 0.000 1.129 12 D HN -0.545 7.789 8.370 0.028 0.053 0.408 13 G N -2.545 106.292 108.800 0.062 0.000 2.695 13 G HA2 -0.003 3.991 3.960 0.056 0.000 0.219 13 G HA3 -0.003 3.987 3.960 0.049 0.000 0.219 13 G C -0.924 174.032 174.900 0.093 0.000 1.295 13 G CA 0.623 45.761 45.100 0.063 0.000 0.882 13 G HN -0.540 7.577 8.290 0.049 0.202 0.570 14 N N -1.700 117.061 118.700 0.102 0.000 3.039 14 N HA 0.118 4.936 4.740 0.130 0.000 0.231 14 N C -2.034 173.572 175.510 0.160 0.000 1.053 14 N CA 0.549 53.674 53.050 0.125 0.000 1.191 14 N CB 3.878 42.427 38.487 0.103 0.000 1.597 14 N HN 0.408 8.725 8.380 0.087 0.115 0.585 15 E N -4.115 116.178 120.200 0.155 0.000 2.649 15 E HA 0.244 5.023 4.350 0.239 -0.286 0.308 15 E C -1.812 174.931 176.600 0.238 0.000 1.017 15 E CA -0.404 56.119 56.400 0.204 0.000 0.848 15 E CB 3.217 33.014 29.700 0.162 0.000 1.240 15 E HN -0.891 7.553 8.360 0.131 -0.005 0.421 16 H N 0.391 119.503 119.070 0.069 0.000 2.819 16 H HA 0.077 4.815 4.556 -0.010 -0.188 0.303 16 H C -0.468 174.884 175.328 0.040 0.000 1.058 16 H CA -1.867 54.197 56.048 0.027 0.000 1.471 16 H CB 0.477 30.256 29.762 0.028 0.000 1.480 16 H HN 0.207 9.156 8.280 0.666 -0.269 0.517 17 G N 1.942 110.710 108.800 -0.053 0.000 2.152 17 G HA2 0.028 3.731 3.960 -0.427 0.000 0.290 17 G HA3 0.028 4.073 3.960 0.143 0.000 0.290 17 G C -2.879 171.662 174.900 -0.598 0.000 1.307 17 G CA 0.488 45.449 45.100 -0.230 0.000 1.289 17 G HN 0.265 8.446 8.290 -0.051 0.078 0.612 18 V N 2.461 121.448 119.914 -1.546 0.000 2.558 18 V HA 0.799 4.861 4.120 -0.366 -0.161 0.261 18 V C -1.312 174.308 176.094 -0.789 0.000 0.958 18 V CA -1.710 60.118 62.300 -0.787 0.000 0.852 18 V CB -0.042 31.483 31.823 -0.496 0.000 1.067 18 V HN 0.214 6.444 8.190 -3.266 0.000 0.468 19 F N 2.417 122.368 119.950 0.001 0.000 3.410 19 F HA 0.378 4.898 4.527 -0.011 0.000 0.328 19 F C -2.366 173.439 175.800 0.008 0.000 1.099 19 F CA -1.428 56.567 58.000 -0.010 0.000 0.841 19 F CB 0.641 39.622 39.000 -0.033 0.000 1.527 19 F HN -0.054 8.336 8.300 0.149 0.000 0.478 20 T N -1.460 113.239 114.554 0.242 0.000 2.824 20 T HA 0.300 4.816 4.350 0.160 -0.069 0.280 20 T C 0.054 174.753 174.700 -0.003 0.000 0.995 20 T CA -1.815 60.354 62.100 0.116 0.000 1.009 20 T CB 1.045 69.952 68.868 0.065 0.000 0.955 20 T HN -0.067 8.303 8.240 0.217 0.000 0.452 21 G N 2.171 110.970 108.800 -0.001 0.000 2.478 21 G HA2 0.476 4.335 3.960 -0.168 0.000 0.317 21 G HA3 0.476 4.358 3.960 -0.131 0.000 0.317 21 G C -0.151 174.712 174.900 -0.061 0.000 1.259 21 G CA -1.521 43.518 45.100 -0.101 0.000 0.933 21 G HN 0.694 8.909 8.290 0.083 0.124 0.478 22 K N 3.150 123.495 120.400 -0.091 0.000 2.103 22 K HA -0.304 4.191 4.320 -0.035 -0.196 0.207 22 K C 0.151 176.726 176.600 -0.042 0.000 1.048 22 K CA 2.095 58.345 56.287 -0.061 0.000 0.930 22 K CB -0.009 32.435 32.500 -0.094 0.000 0.716 22 K HN 0.484 8.656 8.250 -0.130 0.000 0.444 23 Q N -1.028 118.731 119.800 -0.068 0.000 2.353 23 Q HA 0.366 4.698 4.340 -0.012 0.000 0.268 23 Q C -1.694 174.265 176.000 -0.070 0.000 1.045 23 Q CA -2.957 52.820 55.803 -0.044 0.000 0.811 23 Q CB 1.954 30.667 28.738 -0.041 0.000 1.305 23 Q HN -0.526 7.671 8.270 -0.108 0.008 0.447 24 P HA -0.093 4.236 4.420 -0.151 0.000 0.214 24 P C 0.814 178.049 177.300 -0.108 0.000 1.162 24 P CA 2.302 65.351 63.100 -0.085 0.000 0.874 24 P CB 0.635 32.330 31.700 -0.008 0.000 0.784 25 R N -2.432 118.032 120.500 -0.060 0.000 2.052 25 R HA -0.167 4.098 4.340 -0.126 0.000 0.224 25 R C 2.250 178.485 176.300 -0.110 0.000 1.149 25 R CA 3.508 59.559 56.100 -0.081 0.000 0.962 25 R CB -0.386 29.909 30.300 -0.009 0.000 0.856 25 R HN -0.094 8.160 8.270 -0.026 0.000 0.433 26 Q N -0.541 119.224 119.800 -0.059 0.000 2.112 26 Q HA -0.312 4.012 4.340 -0.026 0.000 0.206 26 Q C 1.788 177.720 176.000 -0.115 0.000 0.987 26 Q CA 3.344 59.118 55.803 -0.047 0.000 0.858 26 Q CB -0.337 28.408 28.738 0.012 0.000 0.905 26 Q HN 0.350 8.603 8.270 -0.029 0.000 0.420 27 A N -2.905 119.824 122.820 -0.151 0.000 2.167 27 A HA -0.062 4.132 4.320 -0.210 0.000 0.214 27 A C 1.355 178.794 177.584 -0.243 0.000 1.151 27 A CA 1.506 53.419 52.037 -0.206 0.000 0.735 27 A CB -0.903 17.970 19.000 -0.211 0.000 0.802 27 A HN -0.434 7.537 8.150 -0.130 0.100 0.467 28 A N 0.966 123.634 122.820 -0.255 0.000 1.858 28 A HA -0.317 3.787 4.320 -0.361 0.000 0.216 28 A C 1.490 178.896 177.584 -0.296 0.000 1.190 28 A CA 3.192 55.033 52.037 -0.326 0.000 0.617 28 A CB -0.539 18.223 19.000 -0.396 0.000 0.827 28 A HN -0.135 7.692 8.150 -0.219 0.192 0.443 29 L N -4.583 116.490 121.223 -0.249 0.000 2.056 29 L HA -0.229 4.006 4.340 -0.175 0.000 0.207 29 L C 1.929 178.720 176.870 -0.133 0.000 1.078 29 L CA 2.890 57.629 54.840 -0.168 0.000 0.749 29 L CB -0.844 41.151 42.059 -0.107 0.000 0.901 29 L HN -0.785 7.304 8.230 -0.235 0.000 0.433 30 K N -1.541 118.773 120.400 -0.144 0.000 2.057 30 K HA -0.363 3.892 4.320 -0.108 0.000 0.207 30 K C 2.515 179.009 176.600 -0.176 0.000 1.049 30 K CA 2.485 58.685 56.287 -0.145 0.000 0.931 30 K CB -0.732 31.664 32.500 -0.174 0.000 0.714 30 K HN -0.838 7.322 8.250 -0.151 0.000 0.440 31 A N -1.685 121.000 122.820 -0.226 0.000 1.883 31 A HA -0.205 3.924 4.320 -0.319 0.000 0.217 31 A C 2.452 179.917 177.584 -0.197 0.000 1.186 31 A CA 2.824 54.698 52.037 -0.272 0.000 0.624 31 A CB -0.827 17.978 19.000 -0.325 0.000 0.822 31 A HN 0.374 8.262 8.150 -0.236 0.121 0.444 32 A N -2.230 120.500 122.820 -0.151 0.000 1.972 32 A HA -0.374 3.986 4.320 -0.063 -0.078 0.219 32 A C 1.845 179.404 177.584 -0.041 0.000 1.169 32 A CA 2.535 54.526 52.037 -0.076 0.000 0.635 32 A CB -0.561 18.401 19.000 -0.063 0.000 0.810 32 A HN -0.455 7.592 8.150 -0.172 0.000 0.446 33 N N -3.654 115.010 118.700 -0.060 0.000 2.069 33 N HA -0.369 4.361 4.740 -0.017 0.000 0.196 33 N C 1.615 177.107 175.510 -0.031 0.000 1.024 33 N CA 3.182 56.209 53.050 -0.038 0.000 0.869 33 N CB 0.241 38.694 38.487 -0.057 0.000 1.035 33 N HN -0.627 7.683 8.380 -0.087 0.017 0.434 34 R N -2.718 117.743 120.500 -0.065 0.000 2.015 34 R HA 0.174 4.502 4.340 -0.019 0.000 0.212 34 R C 1.118 177.387 176.300 -0.051 0.000 1.304 34 R CA 0.975 57.044 56.100 -0.051 0.000 1.040 34 R CB 1.342 31.590 30.300 -0.087 0.000 0.915 34 R HN -0.556 7.652 8.270 -0.103 0.001 0.465 35 G N -4.901 103.808 108.800 -0.152 0.000 3.192 35 G HA2 0.331 4.061 3.960 -0.384 0.000 0.239 35 G HA3 0.331 4.139 3.960 -0.254 0.000 0.239 35 G C -0.034 174.414 174.900 -0.753 0.000 1.084 35 G CA -0.535 44.326 45.100 -0.398 0.000 0.784 35 G HN -0.395 7.792 8.290 -0.171 0.000 0.540 36 S N 1.004 116.542 115.700 -0.271 0.000 2.593 36 S HA 0.266 5.002 4.470 -0.076 -0.312 0.217 36 S C -0.948 173.759 174.600 0.178 0.000 0.966 36 S CA 0.949 59.095 58.200 -0.089 0.000 0.914 36 S CB 1.124 64.270 63.200 -0.091 0.000 0.776 36 S HN -0.360 7.663 8.310 -0.169 0.185 0.523 37 G N -2.596 106.400 108.800 0.327 0.000 2.552 37 G HA2 0.223 4.793 3.960 0.454 0.000 0.288 37 G HA3 0.223 4.460 3.960 0.283 -0.107 0.288 37 G C -0.394 174.785 174.900 0.464 0.000 1.358 37 G CA -0.066 45.292 45.100 0.430 0.000 1.305 37 G HN -0.945 7.405 8.290 0.211 0.067 0.602 38 T N 4.948 119.661 114.554 0.265 0.000 3.023 38 T HA -0.103 4.382 4.350 0.225 0.000 0.266 38 T C 0.968 175.741 174.700 0.121 0.000 1.093 38 T CA 2.336 64.515 62.100 0.131 0.000 1.129 38 T CB 0.634 69.440 68.868 -0.103 0.000 0.899 38 T HN 1.028 9.863 8.240 0.057 -0.561 0.491 39 K N -1.120 119.384 120.400 0.173 0.000 7.487 39 K HA -0.388 4.046 4.320 0.190 0.000 0.481 39 K C -0.242 176.366 176.600 0.015 0.000 0.360 39 K CA 2.662 59.019 56.287 0.118 0.000 1.960 39 K CB -2.032 30.512 32.500 0.072 0.000 0.652 39 K HN 0.163 8.530 8.250 0.254 0.035 0.846 40 A N -1.017 121.808 122.820 0.007 0.000 2.121 40 A HA -0.155 4.145 4.320 -0.033 0.000 0.218 40 A C -0.137 177.431 177.584 -0.026 0.000 1.154 40 A CA 2.116 54.141 52.037 -0.019 0.000 0.679 40 A CB 0.463 19.456 19.000 -0.012 0.000 0.795 40 A HN -0.020 8.057 8.150 0.024 0.087 0.458 41 N N -4.823 113.867 118.700 -0.016 0.000 2.732 41 N HA 0.331 5.216 4.740 -0.024 -0.159 0.230 41 N C -3.140 172.370 175.510 -0.000 0.000 1.487 41 N CA -1.328 51.706 53.050 -0.026 0.000 0.765 41 N CB 2.081 40.535 38.487 -0.056 0.000 1.384 41 N HN 0.089 8.397 8.380 0.005 0.074 0.530 42 P HA 0.415 5.392 4.420 0.186 -0.446 0.321 42 P C -2.488 175.044 177.300 0.387 0.000 1.259 42 P CA -1.102 62.168 63.100 0.284 0.000 0.864 42 P CB 2.594 34.654 31.700 0.600 0.000 1.355 43 D N -3.439 117.318 120.400 0.594 0.000 2.851 43 D HA 0.209 5.197 4.640 0.580 0.000 0.339 43 D C -2.378 174.253 176.300 0.550 0.000 1.347 43 D CA -0.494 53.840 54.000 0.556 0.000 0.888 43 D CB 3.508 44.471 40.800 0.271 0.000 1.431 43 D HN -0.282 8.420 8.370 0.552 0.000 0.509 44 I N -0.497 120.328 120.570 0.426 0.000 2.447 44 I HA 0.890 5.426 4.170 0.127 -0.290 0.287 44 I C -2.054 174.167 176.117 0.173 0.000 1.023 44 I CA -2.121 59.332 61.300 0.256 0.000 1.083 44 I CB 2.435 40.645 38.000 0.350 0.000 1.245 44 I HN 0.257 8.690 8.210 0.372 0.000 0.434 45 I N 6.452 127.104 120.570 0.138 0.000 3.105 45 I HA 0.312 4.543 4.170 0.102 0.000 0.309 45 I C -2.437 173.761 176.117 0.136 0.000 1.438 45 I CA -1.015 60.359 61.300 0.123 0.000 0.938 45 I CB 4.377 42.453 38.000 0.127 0.000 1.328 45 I HN -0.026 8.424 8.210 0.135 -0.159 0.522 46 R N 2.704 123.277 120.500 0.122 0.000 2.351 46 R HA -0.037 4.507 4.340 0.145 -0.116 0.321 46 R C -0.626 175.802 176.300 0.213 0.000 1.182 46 R CA 0.064 56.253 56.100 0.149 0.000 1.011 46 R CB -1.008 29.356 30.300 0.107 0.000 1.048 46 R HN 0.265 8.596 8.270 0.101 0.000 0.490 47 L N 5.266 126.677 121.223 0.312 0.000 2.536 47 L HA -0.099 4.387 4.340 0.244 0.000 0.282 47 L C -0.522 176.629 176.870 0.468 0.000 1.147 47 L CA 0.563 55.598 54.840 0.325 0.000 0.936 47 L CB -1.631 40.575 42.059 0.244 0.000 1.279 47 L HN 0.864 9.265 8.230 0.392 0.064 0.461 48 R N 3.008 123.695 120.500 0.311 0.000 3.029 48 R HA 0.644 5.225 4.340 0.366 -0.022 0.239 48 R C -1.275 175.036 176.300 0.018 0.000 1.351 48 R CA -2.185 54.047 56.100 0.222 0.000 1.052 48 R CB 3.598 33.986 30.300 0.146 0.000 1.354 48 R HN -0.118 8.282 8.270 0.216 0.000 0.499 49 E N -1.986 118.143 120.200 -0.119 0.000 2.321 49 E HA 0.213 4.509 4.350 -0.091 0.000 0.281 49 E C -1.830 174.704 176.600 -0.110 0.000 0.910 49 E CA -0.976 55.332 56.400 -0.154 0.000 0.770 49 E CB 4.095 33.602 29.700 -0.321 0.000 1.225 49 E HN 0.584 8.796 8.360 -0.110 0.082 0.417 50 R N 2.213 122.672 120.500 -0.068 0.000 2.517 50 R HA 0.084 4.399 4.340 -0.041 0.000 0.250 50 R C 2.020 178.288 176.300 -0.054 0.000 1.213 50 R CA -0.290 55.782 56.100 -0.047 0.000 1.146 50 R CB 0.568 30.853 30.300 -0.026 0.000 1.279 50 R HN 0.361 8.597 8.270 -0.058 0.000 0.597 51 G N -0.182 108.596 108.800 -0.038 0.000 3.548 51 G HA2 -0.356 3.589 3.960 -0.026 0.000 0.224 51 G HA3 -0.356 3.581 3.960 -0.039 0.000 0.224 51 G C -0.341 174.535 174.900 -0.040 0.000 1.351 51 G CA 1.118 46.197 45.100 -0.035 0.000 0.905 51 G HN 0.440 8.713 8.290 -0.028 0.000 0.561 52 T N -0.128 114.390 114.554 -0.060 0.000 2.889 52 T HA 0.189 4.513 4.350 -0.043 0.000 0.278 52 T C -1.161 173.498 174.700 -0.069 0.000 0.995 52 T CA -1.895 60.167 62.100 -0.063 0.000 0.966 52 T CB 2.038 70.856 68.868 -0.083 0.000 1.237 52 T HN -0.154 7.958 8.240 -0.076 0.083 0.591 53 K N 1.310 121.676 120.400 -0.055 0.000 2.219 53 K HA 0.043 4.349 4.320 -0.022 0.000 0.280 53 K C -1.942 174.615 176.600 -0.072 0.000 1.104 53 K CA 0.042 56.309 56.287 -0.033 0.000 0.925 53 K CB -0.276 32.226 32.500 0.003 0.000 1.261 53 K HN 0.383 8.606 8.250 -0.046 0.000 0.445 54 K N 4.794 125.119 120.400 -0.124 0.000 2.668 54 K HA 0.489 4.679 4.320 -0.217 0.000 0.246 54 K C -2.192 174.407 176.600 -0.002 0.000 0.976 54 K CA 0.057 56.138 56.287 -0.343 0.000 0.902 54 K CB 2.849 34.867 32.500 -0.804 0.000 1.172 54 K HN -0.013 8.184 8.250 -0.087 0.000 0.452 55 V N 3.813 123.995 119.914 0.447 0.000 2.653 55 V HA 0.172 4.657 4.120 0.448 -0.097 0.298 55 V C -2.624 173.770 176.094 0.499 0.000 1.097 55 V CA -0.627 61.948 62.300 0.458 0.000 0.908 55 V CB 3.595 35.548 31.823 0.217 0.000 1.024 55 V HN 0.668 9.208 8.190 0.583 0.000 0.435 56 H N 8.037 127.283 119.070 0.294 0.000 2.823 56 H HA 0.387 4.985 4.556 0.069 0.000 0.332 56 H C -2.544 172.850 175.328 0.110 0.000 0.980 56 H CA -1.543 54.538 56.048 0.056 0.000 1.286 56 H CB 2.786 32.345 29.762 -0.338 0.000 1.541 56 H HN 1.149 9.634 8.280 0.567 0.135 0.521 57 V N 7.563 127.395 119.914 -0.137 0.000 2.347 57 V HA 0.049 4.343 4.120 0.037 -0.153 0.280 57 V C -2.297 173.635 176.094 -0.270 0.000 1.021 57 V CA -0.409 61.825 62.300 -0.110 0.000 0.847 57 V CB 0.388 32.160 31.823 -0.084 0.000 0.990 57 V HN -0.199 7.907 8.190 -0.140 0.000 0.444 58 F N 6.056 125.823 119.950 -0.305 0.000 3.052 58 F HA 0.676 5.289 4.527 -0.266 -0.246 0.323 58 F C -2.276 173.410 175.800 -0.191 0.000 1.178 58 F CA -1.142 56.686 58.000 -0.287 0.000 0.892 58 F CB 5.324 44.076 39.000 -0.414 0.000 1.416 58 F HN -0.331 8.019 8.300 0.084 0.000 0.488 59 K N -2.167 118.221 120.400 -0.020 0.000 2.397 59 K HA 0.565 4.965 4.320 -0.347 -0.289 0.253 59 K C -2.290 173.832 176.600 -0.797 0.000 0.932 59 K CA -1.479 54.466 56.287 -0.571 0.000 0.795 59 K CB 3.697 35.589 32.500 -1.013 0.000 1.159 59 K HN -0.030 8.420 8.250 0.212 -0.073 0.424 60 A N 4.810 127.126 122.820 -0.840 0.000 2.323 60 A HA 0.979 5.315 4.320 -0.364 -0.235 0.305 60 A C -1.447 175.868 177.584 -0.448 0.000 1.275 60 A CA -1.657 50.083 52.037 -0.494 0.000 0.804 60 A CB 2.463 21.377 19.000 -0.144 0.000 1.152 60 A HN 0.059 7.917 8.150 -0.644 -0.094 0.487 61 W N 2.191 123.604 121.300 0.188 0.000 3.335 61 W HA 0.319 5.033 4.660 0.090 0.000 0.335 61 W C -2.045 174.459 176.519 -0.026 0.000 1.164 61 W CA -2.337 55.069 57.345 0.101 0.000 1.010 61 W CB 3.827 33.387 29.460 0.167 0.000 1.524 61 W HN 0.879 8.921 8.180 -0.026 0.123 0.605 62 K N 1.226 121.693 120.400 0.110 0.000 2.419 62 K HA 0.070 4.441 4.320 -0.051 -0.081 0.244 62 K C -1.455 174.938 176.600 -0.344 0.000 1.045 62 K CA -0.899 55.341 56.287 -0.079 0.000 1.004 62 K CB 0.417 32.906 32.500 -0.019 0.000 1.376 62 K HN 0.029 8.371 8.250 0.153 0.000 0.460 63 E N 4.403 124.222 120.200 -0.635 0.000 2.403 63 E HA 0.064 4.140 4.350 -0.457 0.000 0.280 63 E C -1.774 174.519 176.600 -0.512 0.000 1.101 63 E CA -0.760 55.069 56.400 -0.950 0.000 0.856 63 E CB 3.904 32.487 29.700 -1.862 0.000 1.303 63 E HN 0.555 8.654 8.360 -0.442 -0.004 0.441 64 I N 4.465 125.064 120.570 0.048 0.000 2.453 64 I HA 0.009 4.589 4.170 0.219 -0.277 0.300 64 I C -1.349 175.162 176.117 0.657 0.000 1.159 64 I CA 0.561 62.068 61.300 0.344 0.000 1.379 64 I CB -0.054 38.073 38.000 0.211 0.000 1.460 64 I HN 0.335 8.535 8.210 -0.016 0.000 0.601 65 V N 7.992 128.255 119.914 0.583 0.000 3.653 65 V HA 0.183 4.333 4.120 0.049 0.000 0.281 65 V C -2.093 174.084 176.094 0.139 0.000 1.132 65 V CA -3.549 58.896 62.300 0.243 0.000 0.915 65 V CB 3.033 34.994 31.823 0.229 0.000 1.241 65 V HN -0.440 8.062 8.190 0.520 0.000 0.441 66 D N -0.695 119.750 120.400 0.074 0.000 2.350 66 D HA 0.120 4.800 4.640 0.066 0.000 0.245 66 D C -1.360 174.984 176.300 0.073 0.000 1.036 66 D CA -1.833 52.203 54.000 0.061 0.000 0.848 66 D CB 2.484 43.301 40.800 0.028 0.000 1.307 66 D HN 0.076 8.470 8.370 0.041 0.000 0.469 67 A N 2.895 125.754 122.820 0.066 0.000 2.507 67 A HA 0.000 4.402 4.320 0.067 -0.041 0.281 67 A C -1.049 176.584 177.584 0.082 0.000 1.154 67 A CA -1.531 50.546 52.037 0.067 0.000 0.828 67 A CB -0.768 18.262 19.000 0.050 0.000 1.069 67 A HN 0.140 8.382 8.150 0.058 -0.057 0.522 68 P HA 0.003 4.486 4.420 0.105 0.000 0.252 68 P C -1.141 176.269 177.300 0.182 0.000 1.727 68 P CA -0.613 62.598 63.100 0.185 0.000 1.134 68 P CB -1.009 30.932 31.700 0.400 0.000 1.876 69 K N -0.566 119.892 120.400 0.097 0.000 3.003 69 K HA -0.489 3.862 4.320 0.052 0.000 0.257 69 K C -0.357 176.290 176.600 0.078 0.000 0.958 69 K CA 1.106 57.438 56.287 0.075 0.000 0.707 69 K CB -1.673 30.868 32.500 0.067 0.000 1.279 69 K HN -0.181 8.111 8.250 0.071 0.000 0.479 70 N N -2.545 116.192 118.700 0.062 0.000 2.457 70 N HA -0.248 4.498 4.740 0.009 0.000 0.180 70 N C -0.105 175.423 175.510 0.029 0.000 1.050 70 N CA 0.572 53.635 53.050 0.022 0.000 0.906 70 N CB -0.009 38.472 38.487 -0.009 0.000 0.968 70 N HN -0.075 8.325 8.380 0.064 0.018 0.445 71 R N -4.816 115.707 120.500 0.039 0.000 3.225 71 R HA -0.214 4.147 4.340 0.035 0.000 0.245 71 R C -2.458 173.880 176.300 0.063 0.000 0.928 71 R CA -0.108 56.017 56.100 0.041 0.000 0.632 71 R CB -2.515 27.807 30.300 0.037 0.000 1.038 71 R HN -0.066 8.188 8.270 0.040 0.040 0.461 72 P HA 0.287 4.830 4.420 0.206 0.000 0.270 72 P C -1.035 176.358 177.300 0.156 0.000 1.551 72 P CA -1.446 61.749 63.100 0.157 0.000 1.049 72 P CB -0.219 31.552 31.700 0.119 0.000 1.397 73 A N 2.508 125.389 122.820 0.102 0.000 2.131 73 A HA -0.216 4.057 4.320 -0.078 0.000 0.220 73 A C 0.626 178.094 177.584 -0.194 0.000 1.158 73 A CA 2.047 54.012 52.037 -0.120 0.000 0.665 73 A CB -0.674 18.158 19.000 -0.281 0.000 0.795 73 A HN 0.417 8.655 8.150 0.146 0.000 0.460 74 W N -3.953 117.335 121.300 -0.020 0.000 2.443 74 W HA -0.146 4.503 4.660 -0.018 0.000 0.296 74 W C -0.071 176.436 176.519 -0.019 0.000 1.202 74 W CA 0.840 58.172 57.345 -0.021 0.000 1.312 74 W CB 0.500 29.942 29.460 -0.029 0.000 1.120 74 W HN -0.323 8.088 8.180 0.477 0.054 0.536 75 M N -2.978 116.752 119.600 0.217 0.000 2.363 75 M HA 0.190 4.718 4.480 0.080 0.000 0.256 75 M C -3.303 173.045 176.300 0.080 0.000 1.005 75 M CA -1.818 53.549 55.300 0.111 0.000 0.890 75 M CB 2.055 34.717 32.600 0.102 0.000 2.101 75 M HN -0.724 7.642 8.290 0.262 0.082 0.476 76 P HA 0.296 4.742 4.420 0.042 0.000 0.282 76 P C -1.780 175.545 177.300 0.042 0.000 1.287 76 P CA -0.499 62.628 63.100 0.045 0.000 0.792 76 P CB 0.786 32.511 31.700 0.041 0.000 1.163 77 E N -2.504 117.722 120.200 0.043 0.000 2.445 77 E HA -0.015 4.367 4.350 0.054 0.000 0.189 77 E C -0.653 175.995 176.600 0.080 0.000 1.069 77 E CA -0.349 56.087 56.400 0.060 0.000 0.871 77 E CB -0.409 29.328 29.700 0.061 0.000 0.991 77 E HN 0.119 8.504 8.360 0.042 0.000 0.481 78 K N -0.027 120.412 120.400 0.064 0.000 2.155 78 K HA -0.091 4.436 4.320 0.073 -0.164 0.240 78 K C -0.669 175.971 176.600 0.068 0.000 1.193 78 K CA -0.024 56.302 56.287 0.065 0.000 1.104 78 K CB -1.453 31.075 32.500 0.047 0.000 1.558 78 K HN -0.203 7.988 8.250 0.054 0.091 0.313 79 I N 0.461 121.085 120.570 0.090 0.000 2.592 79 I HA 0.157 4.370 4.170 0.071 0.000 0.311 79 I C -2.322 173.855 176.117 0.101 0.000 2.025 79 I CA -1.479 59.870 61.300 0.081 0.000 0.928 79 I CB 3.162 41.198 38.000 0.059 0.000 1.500 79 I HN -0.091 8.160 8.210 0.116 0.028 0.662 80 S N 4.828 120.574 115.700 0.076 0.000 2.457 80 S HA 0.104 4.709 4.470 0.083 -0.085 0.294 80 S C -1.496 173.127 174.600 0.037 0.000 1.201 80 S CA 0.984 59.220 58.200 0.060 0.000 1.112 80 S CB 0.084 63.306 63.200 0.036 0.000 1.018 80 S HN 0.286 8.632 8.310 0.060 0.000 0.511 81 K N 3.173 123.594 120.400 0.036 0.000 2.410 81 K HA 0.355 4.676 4.320 0.003 0.000 0.261 81 K C -3.210 173.392 176.600 0.004 0.000 0.847 81 K CA -2.164 54.135 56.287 0.021 0.000 0.673 81 K CB 1.790 34.320 32.500 0.050 0.000 1.377 81 K HN -0.499 7.744 8.250 0.056 0.040 0.330 82 P HA 0.253 4.743 4.420 0.009 -0.064 0.282 82 P C -0.993 176.409 177.300 0.169 0.000 1.262 82 P CA -0.296 62.831 63.100 0.043 0.000 0.773 82 P CB 0.160 31.870 31.700 0.017 0.000 0.879 83 F N 3.201 123.229 119.950 0.130 0.000 2.553 83 F HA -0.122 4.477 4.527 0.119 0.000 0.356 83 F C 0.039 175.819 175.800 -0.034 0.000 1.142 83 F CA -0.057 58.019 58.000 0.128 0.000 1.322 83 F CB 0.889 40.107 39.000 0.363 0.000 1.126 83 F HN 0.107 8.434 8.300 0.143 0.059 0.599 84 V N 3.282 123.313 119.914 0.194 0.000 2.516 84 V HA 0.484 4.968 4.120 0.001 -0.363 0.271 84 V C -1.064 175.234 176.094 0.341 0.000 0.992 84 V CA -1.449 60.932 62.300 0.136 0.000 0.857 84 V CB 2.063 33.879 31.823 -0.012 0.000 1.047 84 V HN -0.002 8.328 8.190 0.234 0.000 0.455 85 K N 7.325 127.795 120.400 0.117 0.000 2.285 85 K HA 0.240 4.513 4.320 -0.078 0.000 0.286 85 K C -0.458 175.798 176.600 -0.572 0.000 1.072 85 K CA -2.211 54.014 56.287 -0.103 0.000 0.913 85 K CB 0.800 33.221 32.500 -0.132 0.000 1.067 85 K HN -0.274 7.905 8.250 -0.119 0.000 0.479 86 K N 3.038 122.756 120.400 -1.138 0.000 2.180 86 K HA 0.046 1.215 4.320 -5.252 0.000 0.251 86 K C -0.198 175.769 176.600 -1.056 0.000 1.014 86 K CA -0.154 54.765 56.287 -2.280 0.000 0.913 86 K CB 1.188 32.937 32.500 -1.252 0.000 1.008 86 K HN 0.199 8.092 8.250 -0.595 0.000 0.490 87 E N -2.570 117.061 120.200 -0.949 0.000 2.396 87 E HA 0.024 4.173 4.350 -0.334 0.000 0.280 87 E C -2.021 174.404 176.600 -0.293 0.000 1.065 87 E CA -1.189 54.951 56.400 -0.433 0.000 0.831 87 E CB 3.672 33.182 29.700 -0.317 0.000 1.272 87 E HN 0.064 7.635 8.360 -1.315 0.000 0.443 88 R N 1.307 121.710 120.500 -0.163 0.000 2.523 88 R HA -0.132 4.162 4.340 -0.077 0.000 0.281 88 R C -0.936 175.337 176.300 -0.045 0.000 0.969 88 R CA 1.589 57.640 56.100 -0.083 0.000 1.093 88 R CB -0.053 30.218 30.300 -0.048 0.000 0.917 88 R HN 0.282 8.464 8.270 -0.147 0.000 0.408 89 I N 5.432 125.999 120.570 -0.005 0.000 2.569 89 I HA 0.142 4.445 4.170 0.072 -0.091 0.296 89 I C -0.952 175.218 176.117 0.088 0.000 1.028 89 I CA -0.673 60.660 61.300 0.055 0.000 1.082 89 I CB 2.962 40.997 38.000 0.058 0.000 1.264 89 I HN 0.080 8.287 8.210 -0.006 0.000 0.429 90 E N 5.742 126.026 120.200 0.139 0.000 2.274 90 E HA 0.357 4.769 4.350 0.102 0.000 0.269 90 E C -2.318 174.395 176.600 0.187 0.000 0.891 90 E CA -1.027 55.449 56.400 0.127 0.000 0.784 90 E CB 2.857 32.611 29.700 0.091 0.000 1.225 90 E HN 0.912 9.258 8.360 0.184 0.125 0.412 91 K N 0.733 121.236 120.400 0.173 0.000 2.439 91 K HA 0.232 4.679 4.320 0.178 -0.021 0.260 91 K C -1.437 175.224 176.600 0.101 0.000 1.032 91 K CA -1.462 54.941 56.287 0.194 0.000 0.882 91 K CB 2.491 35.197 32.500 0.342 0.000 1.420 91 K HN -0.127 8.204 8.250 0.135 0.000 0.455 92 L N -3.632 117.629 121.223 0.064 0.000 2.410 92 L HA 0.160 4.517 4.340 0.028 0.000 0.273 92 L C -0.433 176.466 176.870 0.048 0.000 1.152 92 L CA 1.072 55.932 54.840 0.035 0.000 0.855 92 L CB 0.283 42.343 42.059 0.003 0.000 1.129 92 L HN 0.589 8.799 8.230 0.048 0.049 0.463 93 E N 0.000 120.223 120.200 0.039 0.000 2.725 93 E HA 0.000 4.378 4.350 0.046 0.000 0.291 93 E CA 0.000 56.423 56.400 0.038 0.000 0.976 93 E CB 0.000 29.721 29.700 0.035 0.000 0.812 93 E HN 0.000 8.379 8.360 0.032 0.000 0.440