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 2uwq_19_A DATA FIRST_RESID -2 DATA SEQUENCE GGSMMPMFLT VYLSNNEQHF TEVPVTPETI CRDVVDLCKE PGESDCHLAE DATA SEQUENCE VWCGSERPVA DNERMFDVLQ RFGSQRNEVR FFLRHE 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -2 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 -1 G N 0.475 109.270 108.800 -0.008 0.000 2.353 -1 G HA2 -0.197 3.757 3.960 -0.009 0.000 0.424 -1 G HA3 -0.197 3.755 3.960 -0.013 0.000 0.424 -1 G C -0.986 173.904 174.900 -0.017 0.000 1.320 -1 G CA -0.576 44.517 45.100 -0.012 0.000 0.995 -1 G HN -0.041 8.243 8.290 -0.009 0.000 0.580 0 S N -0.403 115.284 115.700 -0.021 0.000 2.572 0 S HA 0.063 4.508 4.470 -0.042 0.000 0.267 0 S C -0.469 174.118 174.600 -0.021 0.000 1.361 0 S CA 0.110 58.292 58.200 -0.030 0.000 1.009 0 S CB 0.805 63.986 63.200 -0.032 0.000 0.888 0 S HN -0.183 8.115 8.310 -0.019 0.000 0.553 1 M N 0.657 120.242 119.600 -0.025 0.000 2.833 1 M HA 0.036 4.516 4.480 -0.000 0.000 0.270 1 M C -1.671 174.631 176.300 0.003 0.000 1.209 1 M CA -0.454 54.844 55.300 -0.003 0.000 0.826 1 M CB 1.536 34.143 32.600 0.012 0.000 1.657 1 M HN -0.112 8.151 8.290 -0.045 0.000 0.492 2 M N 2.619 122.236 119.600 0.029 0.000 2.198 2 M HA 0.118 4.619 4.480 0.035 0.000 0.292 2 M C -0.881 175.489 176.300 0.117 0.000 1.150 2 M CA -0.598 54.734 55.300 0.053 0.000 1.168 2 M CB -0.796 31.835 32.600 0.051 0.000 1.388 2 M HN 0.144 8.451 8.290 0.028 0.000 0.447 3 P HA -0.104 4.663 4.420 0.578 0.000 0.286 3 P C -1.838 175.732 177.300 0.451 0.000 1.278 3 P CA 0.061 63.438 63.100 0.461 0.000 0.785 3 P CB 0.494 32.440 31.700 0.411 0.000 1.269 4 M N -4.629 115.200 119.600 0.381 0.000 2.846 4 M HA 0.375 5.057 4.480 0.336 0.000 0.282 4 M C -1.574 174.767 176.300 0.069 0.000 1.266 4 M CA -1.143 54.264 55.300 0.179 0.000 0.766 4 M CB 4.564 37.191 32.600 0.046 0.000 1.739 4 M HN 0.022 8.467 8.290 0.258 0.000 0.442 5 F N -3.858 115.944 119.950 -0.248 0.000 2.626 5 F HA 0.822 5.278 4.527 -0.320 -0.121 0.311 5 F C -1.993 173.570 175.800 -0.394 0.000 1.088 5 F CA -2.303 55.523 58.000 -0.289 0.000 0.949 5 F CB 2.553 41.438 39.000 -0.192 0.000 1.322 5 F HN -0.119 8.127 8.300 -0.089 0.000 0.461 6 L N -4.783 116.110 121.223 -0.551 0.000 2.381 6 L HA 0.584 4.306 4.340 -1.030 0.000 0.268 6 L C -0.918 175.556 176.870 -0.660 0.000 0.997 6 L CA -1.239 53.004 54.840 -0.996 0.000 0.818 6 L CB 2.838 43.765 42.059 -1.886 0.000 1.310 6 L HN 0.472 8.511 8.230 -0.318 0.000 0.416 7 T N 4.882 119.096 114.554 -0.568 0.000 2.738 7 T HA 0.095 4.385 4.350 -0.101 0.000 0.298 7 T C -0.821 173.848 174.700 -0.053 0.000 0.962 7 T CA -0.117 61.853 62.100 -0.217 0.000 0.972 7 T CB -0.185 68.545 68.868 -0.230 0.000 0.928 7 T HN 0.303 8.141 8.240 -0.670 0.000 0.474 8 V N 7.119 127.066 119.914 0.055 0.000 2.863 8 V HA 0.163 4.480 4.120 0.215 -0.067 0.307 8 V C -0.717 175.574 176.094 0.328 0.000 1.061 8 V CA -1.199 61.216 62.300 0.192 0.000 1.024 8 V CB 1.381 33.285 31.823 0.135 0.000 1.049 8 V HN 0.771 8.862 8.190 0.020 0.111 0.471 9 Y N 1.816 122.132 120.300 0.027 0.000 2.352 9 Y HA 0.241 4.999 4.550 0.105 -0.145 0.339 9 Y C -0.596 175.287 175.900 -0.027 0.000 0.992 9 Y CA -1.580 56.563 58.100 0.072 0.000 1.100 9 Y CB 1.973 40.549 38.460 0.195 0.000 1.192 9 Y HN -0.027 8.376 8.280 0.342 0.082 0.458 10 L N 3.969 125.099 121.223 -0.156 0.000 2.289 10 L HA 0.167 4.420 4.340 -0.144 0.000 0.285 10 L C 0.374 177.195 176.870 -0.083 0.000 1.049 10 L CA 0.045 54.723 54.840 -0.270 0.000 0.804 10 L CB 0.745 42.300 42.059 -0.839 0.000 1.195 10 L HN -0.034 7.884 8.230 -0.331 0.114 0.428 11 S N -0.017 115.657 115.700 -0.043 0.000 3.238 11 S HA -0.443 3.988 4.470 -0.064 0.000 0.635 11 S C -0.259 174.376 174.600 0.059 0.000 2.771 11 S CA 1.361 59.555 58.200 -0.010 0.000 2.973 11 S CB 0.144 63.354 63.200 0.017 0.000 0.332 11 S HN 0.423 8.687 8.310 -0.077 0.000 1.788 12 N N 3.172 121.906 118.700 0.056 0.000 2.255 12 N HA -0.190 4.599 4.740 0.082 0.000 0.260 12 N C 0.189 175.777 175.510 0.130 0.000 1.288 12 N CA 1.391 54.489 53.050 0.080 0.000 0.894 12 N CB 0.369 38.888 38.487 0.052 0.000 1.033 12 N HN 0.154 8.552 8.380 0.031 0.000 0.477 13 N N -2.019 116.756 118.700 0.124 0.000 6.506 13 N HA -0.327 4.487 4.740 0.123 0.000 0.396 13 N C -1.474 174.192 175.510 0.260 0.000 0.931 13 N CA 1.302 54.444 53.050 0.154 0.000 1.204 13 N CB 0.119 38.685 38.487 0.132 0.000 0.829 13 N HN 0.048 8.484 8.380 0.094 0.000 0.351 14 E N -0.504 119.877 120.200 0.302 0.000 3.083 14 E HA 0.158 5.024 4.350 0.860 0.000 0.168 14 E C -1.509 175.372 176.600 0.468 0.000 0.934 14 E CA 0.157 56.878 56.400 0.535 0.000 1.361 14 E CB 0.547 30.478 29.700 0.384 0.000 1.032 14 E HN 0.292 8.785 8.360 0.222 0.000 0.447 15 Q N -2.896 117.044 119.800 0.233 0.000 2.210 15 Q HA 0.131 4.635 4.340 0.272 0.000 0.252 15 Q C -1.154 174.810 176.000 -0.061 0.000 0.811 15 Q CA 0.400 56.291 55.803 0.147 0.000 0.953 15 Q CB 2.039 30.834 28.738 0.095 0.000 1.136 15 Q HN -0.147 8.244 8.270 0.201 0.000 0.491 16 H N 1.193 120.120 119.070 -0.239 0.000 2.519 16 H HA 0.180 4.362 4.556 -0.624 0.000 0.316 16 H C -1.722 173.316 175.328 -0.483 0.000 1.065 16 H CA -1.388 54.410 56.048 -0.416 0.000 1.264 16 H CB 0.892 30.527 29.762 -0.212 0.000 1.413 16 H HN -0.163 8.158 8.280 0.068 0.000 0.465 17 F N 2.835 122.608 119.950 -0.295 0.000 2.626 17 F HA 0.723 5.037 4.527 -0.489 -0.081 0.311 17 F C -2.071 173.617 175.800 -0.186 0.000 1.088 17 F CA -2.428 55.306 58.000 -0.443 0.000 0.949 17 F CB 3.058 41.662 39.000 -0.660 0.000 1.322 17 F HN -0.023 7.656 8.300 -1.035 0.000 0.461 18 T N 3.250 117.869 114.554 0.108 0.000 2.906 18 T HA 0.354 4.769 4.350 0.108 0.000 0.302 18 T C -0.984 173.782 174.700 0.110 0.000 1.002 18 T CA -1.688 60.465 62.100 0.087 0.000 0.988 18 T CB 1.359 70.225 68.868 -0.002 0.000 0.972 18 T HN 0.925 9.096 8.240 0.119 0.141 0.447 19 E N 7.862 128.150 120.200 0.147 0.000 2.283 19 E HA 0.840 5.439 4.350 0.020 -0.237 0.271 19 E C -1.335 175.308 176.600 0.072 0.000 1.031 19 E CA -2.073 54.392 56.400 0.108 0.000 0.868 19 E CB 1.607 31.440 29.700 0.222 0.000 1.094 19 E HN 0.346 8.821 8.360 0.192 0.000 0.401 20 V N -6.286 113.663 119.914 0.058 0.000 2.924 20 V HA 0.541 4.669 4.120 0.013 0.000 0.300 20 V C -3.076 173.046 176.094 0.046 0.000 1.227 20 V CA -3.722 58.592 62.300 0.023 0.000 0.954 20 V CB 3.315 35.129 31.823 -0.016 0.000 1.055 20 V HN 0.257 8.468 8.190 0.034 0.000 0.429 21 P HA 0.515 5.111 4.420 0.103 -0.114 0.291 21 P C -1.406 175.885 177.300 -0.015 0.000 1.378 21 P CA -1.156 61.961 63.100 0.029 0.000 0.853 21 P CB -0.401 31.285 31.700 -0.024 0.000 1.002 22 V N 5.645 125.511 119.914 -0.080 0.000 2.881 22 V HA 0.305 4.418 4.120 -0.011 0.000 0.316 22 V C -1.529 174.540 176.094 -0.041 0.000 1.070 22 V CA -2.991 59.269 62.300 -0.067 0.000 0.976 22 V CB 3.444 35.213 31.823 -0.090 0.000 1.038 22 V HN -0.015 8.086 8.190 -0.147 0.000 0.446 23 T N 0.772 115.381 114.554 0.091 0.000 2.950 23 T HA 0.595 5.284 4.350 0.565 0.000 0.288 23 T C -0.561 174.288 174.700 0.248 0.000 1.035 23 T CA -3.541 58.725 62.100 0.276 0.000 1.028 23 T CB 0.180 69.162 68.868 0.190 0.000 1.109 23 T HN -0.345 7.934 8.240 0.064 0.000 0.514 24 P HA -0.183 4.382 4.420 0.241 0.000 0.226 24 P C 0.457 177.833 177.300 0.126 0.000 1.146 24 P CA 1.832 65.065 63.100 0.223 0.000 0.773 24 P CB 0.074 31.882 31.700 0.180 0.000 0.772 25 E N -2.468 117.796 120.200 0.107 0.000 2.028 25 E HA -0.228 4.160 4.350 0.063 0.000 0.191 25 E C -0.120 176.517 176.600 0.063 0.000 0.988 25 E CA 1.882 58.325 56.400 0.072 0.000 0.799 25 E CB 0.204 29.940 29.700 0.061 0.000 0.755 25 E HN -0.367 7.997 8.360 0.126 0.071 0.447 26 T N -2.620 111.971 114.554 0.063 0.000 2.909 26 T HA 0.112 4.490 4.350 0.047 0.000 0.286 26 T C -1.326 173.406 174.700 0.053 0.000 1.002 26 T CA -0.963 61.167 62.100 0.050 0.000 1.074 26 T CB 0.946 69.838 68.868 0.039 0.000 0.984 26 T HN -0.574 7.708 8.240 0.071 0.000 0.495 27 I N -3.363 117.238 120.570 0.053 0.000 2.534 27 I HA 0.297 4.506 4.170 0.063 0.000 0.288 27 I C -0.428 175.730 176.117 0.069 0.000 1.077 27 I CA -2.642 58.696 61.300 0.063 0.000 1.051 27 I CB 1.591 39.631 38.000 0.066 0.000 1.234 27 I HN -0.184 8.055 8.210 0.049 0.000 0.425 28 C N 4.932 124.285 119.300 0.087 0.000 4.029 28 C HA -0.573 3.963 4.460 0.126 0.000 0.294 28 C C 0.602 175.639 174.990 0.078 0.000 1.516 28 C CA 1.681 60.763 59.018 0.105 0.000 2.077 28 C CB -0.218 27.595 27.740 0.122 0.000 1.293 28 C HN 0.876 9.161 8.230 0.093 0.000 0.769 29 R N -0.529 120.006 120.500 0.058 0.000 2.100 29 R HA -0.263 4.108 4.340 0.051 0.000 0.220 29 R C 0.928 177.253 176.300 0.042 0.000 1.091 29 R CA 3.703 59.831 56.100 0.047 0.000 0.986 29 R CB -0.240 30.083 30.300 0.039 0.000 0.888 29 R HN 0.079 8.314 8.270 0.053 0.066 0.444 30 D N -2.077 118.344 120.400 0.034 0.000 2.194 30 D HA -0.131 4.523 4.640 0.023 0.000 0.204 30 D C 1.842 178.162 176.300 0.033 0.000 0.964 30 D CA 3.321 57.335 54.000 0.024 0.000 0.846 30 D CB -0.512 40.292 40.800 0.007 0.000 0.962 30 D HN 0.113 8.503 8.370 0.033 0.000 0.490 31 V N -0.928 119.018 119.914 0.054 0.000 2.270 31 V HA -0.291 3.869 4.120 0.068 0.000 0.245 31 V C 2.020 178.160 176.094 0.076 0.000 1.043 31 V CA 3.303 65.653 62.300 0.083 0.000 1.014 31 V CB -0.392 31.523 31.823 0.154 0.000 0.645 31 V HN -0.324 7.802 8.190 0.059 0.100 0.447 32 V N -1.322 118.638 119.914 0.077 0.000 2.323 32 V HA -0.355 3.812 4.120 0.079 0.000 0.244 32 V C 1.252 177.382 176.094 0.059 0.000 1.041 32 V CA 3.349 65.693 62.300 0.073 0.000 1.025 32 V CB -0.337 31.532 31.823 0.076 0.000 0.656 32 V HN -0.323 7.914 8.190 0.079 0.000 0.451 33 D N -1.602 118.827 120.400 0.049 0.000 2.133 33 D HA -0.242 4.424 4.640 0.043 0.000 0.195 33 D C 2.154 178.473 176.300 0.032 0.000 0.997 33 D CA 2.714 56.737 54.000 0.039 0.000 0.840 33 D CB 0.288 41.108 40.800 0.032 0.000 0.947 33 D HN -0.305 7.995 8.370 0.050 0.101 0.452 34 L N -1.227 120.012 121.223 0.026 0.000 2.209 34 L HA -0.132 4.216 4.340 0.014 0.000 0.207 34 L C 1.237 178.104 176.870 -0.005 0.000 1.094 34 L CA 2.059 56.906 54.840 0.012 0.000 0.790 34 L CB 0.870 42.934 42.059 0.008 0.000 0.932 34 L HN -0.344 7.896 8.230 0.030 0.008 0.447 35 C N -3.317 115.986 119.300 0.004 0.000 2.404 35 C HA 0.208 4.628 4.460 -0.066 0.000 0.325 35 C C -0.749 174.247 174.990 0.010 0.000 1.363 35 C CA -1.955 57.053 59.018 -0.017 0.000 1.775 35 C CB -1.356 26.387 27.740 0.004 0.000 2.254 35 C HN -0.496 7.664 8.230 0.026 0.085 0.568 36 K N 0.675 121.095 120.400 0.034 0.000 2.155 36 K HA 0.043 4.442 4.320 0.130 0.000 0.237 36 K C -0.580 176.059 176.600 0.065 0.000 1.040 36 K CA -0.418 55.917 56.287 0.081 0.000 0.912 36 K CB 1.201 33.747 32.500 0.077 0.000 1.137 36 K HN -0.611 7.556 8.250 0.027 0.098 0.498 37 E N -1.628 118.656 120.200 0.140 0.000 2.429 37 E HA 0.249 4.634 4.350 0.057 0.000 0.280 37 E C -2.661 174.034 176.600 0.158 0.000 1.068 37 E CA -2.351 54.115 56.400 0.110 0.000 0.837 37 E CB 1.984 31.682 29.700 -0.003 0.000 1.357 37 E HN -0.157 8.327 8.360 0.206 0.000 0.455 38 P HA -0.083 4.377 4.420 0.067 0.000 0.256 38 P C -1.035 176.327 177.300 0.103 0.000 1.189 38 P CA 0.676 63.831 63.100 0.091 0.000 0.808 38 P CB -0.267 31.475 31.700 0.069 0.000 0.793 39 G N 3.193 112.031 108.800 0.064 0.000 3.055 39 G HA2 -0.189 3.781 3.960 0.017 0.000 0.654 39 G HA3 -0.189 3.778 3.960 0.011 0.000 0.654 39 G C -1.302 173.581 174.900 -0.027 0.000 1.134 39 G CA -0.660 44.452 45.100 0.021 0.000 1.049 39 G HN -0.251 8.073 8.290 0.057 0.000 0.458 40 E N 5.259 125.445 120.200 -0.023 0.000 2.028 40 E HA 0.165 4.459 4.350 -0.093 0.000 0.266 40 E C -0.988 175.574 176.600 -0.064 0.000 0.962 40 E CA -0.541 55.831 56.400 -0.047 0.000 0.784 40 E CB 0.388 30.091 29.700 0.005 0.000 1.114 40 E HN 0.124 8.482 8.360 -0.004 0.000 0.414 41 S N 5.892 121.521 115.700 -0.119 0.000 2.746 41 S HA 0.163 4.605 4.470 -0.047 0.000 0.273 41 S C -1.225 173.327 174.600 -0.081 0.000 1.172 41 S CA -0.384 57.768 58.200 -0.080 0.000 1.116 41 S CB 0.955 64.112 63.200 -0.072 0.000 1.057 41 S HN 0.055 8.237 8.310 -0.213 0.000 0.483 42 D N 1.365 121.743 120.400 -0.037 0.000 4.353 42 D HA -0.263 4.383 4.640 0.010 0.000 0.242 42 D C -1.359 174.940 176.300 -0.001 0.000 1.063 42 D CA 1.452 55.447 54.000 -0.008 0.000 1.224 42 D CB -0.831 39.966 40.800 -0.004 0.000 0.831 42 D HN 0.319 8.674 8.370 -0.024 0.000 0.405 43 C N -1.880 117.442 119.300 0.035 0.000 2.707 43 C HA 0.573 5.075 4.460 0.070 0.000 0.313 43 C C -1.951 173.126 174.990 0.144 0.000 1.209 43 C CA -3.516 55.546 59.018 0.072 0.000 1.635 43 C CB 4.420 32.200 27.740 0.066 0.000 2.206 43 C HN 0.132 8.386 8.230 0.040 0.000 0.485 44 H N -0.757 118.357 119.070 0.073 0.000 2.980 44 H HA 0.559 5.342 4.556 0.061 -0.191 0.367 44 H C -2.392 172.991 175.328 0.092 0.000 1.206 44 H CA -1.523 54.565 56.048 0.066 0.000 1.126 44 H CB 3.050 32.838 29.762 0.043 0.000 1.838 44 H HN -0.218 8.090 8.280 0.046 0.000 0.552 45 L N 1.114 122.406 121.223 0.116 0.000 2.334 45 L HA 0.875 5.333 4.340 -0.065 -0.157 0.275 45 L C -2.417 174.561 176.870 0.179 0.000 1.036 45 L CA -2.285 52.586 54.840 0.051 0.000 0.807 45 L CB 3.889 46.027 42.059 0.132 0.000 1.231 45 L HN -0.120 8.304 8.230 0.324 0.000 0.438 46 A N 1.612 124.547 122.820 0.192 0.000 2.337 46 A HA 0.616 5.238 4.320 0.343 -0.096 0.331 46 A C -1.930 175.908 177.584 0.424 0.000 1.137 46 A CA -2.007 50.239 52.037 0.348 0.000 0.807 46 A CB 3.406 22.548 19.000 0.236 0.000 1.250 46 A HN 0.970 9.139 8.150 0.218 0.111 0.468 47 E N 0.269 120.665 120.200 0.327 0.000 2.220 47 E HA 0.983 5.760 4.350 0.299 -0.248 0.256 47 E C -1.561 175.363 176.600 0.539 0.000 0.881 47 E CA -2.189 54.433 56.400 0.369 0.000 0.766 47 E CB 2.341 32.094 29.700 0.089 0.000 1.187 47 E HN 0.739 9.226 8.360 0.212 0.000 0.419 48 V N 4.235 124.618 119.914 0.781 0.000 2.487 48 V HA 0.736 5.197 4.120 0.321 -0.148 0.298 48 V C -1.537 174.881 176.094 0.541 0.000 1.028 48 V CA -1.837 60.746 62.300 0.472 0.000 0.860 48 V CB 1.899 33.768 31.823 0.078 0.000 0.991 48 V HN 0.321 9.168 8.190 1.095 0.000 0.427 49 W N 7.104 128.527 121.300 0.206 0.000 3.036 49 W HA 0.615 5.406 4.660 0.087 -0.079 0.337 49 W C -0.500 176.069 176.519 0.083 0.000 1.055 49 W CA -1.097 56.324 57.345 0.127 0.000 1.248 49 W CB 2.482 32.017 29.460 0.124 0.000 1.335 49 W HN 0.937 9.158 8.180 0.305 0.142 0.446 50 C N 7.446 126.702 119.300 -0.074 0.000 4.114 50 C HA -0.554 3.863 4.460 -0.072 0.000 0.300 50 C C 0.329 175.126 174.990 -0.322 0.000 1.423 50 C CA 1.651 60.551 59.018 -0.195 0.000 2.034 50 C CB -2.137 25.494 27.740 -0.182 0.000 1.299 50 C HN 1.404 9.699 8.230 0.109 0.000 0.727 51 G N -1.872 106.784 108.800 -0.239 0.000 2.217 51 G HA2 -0.441 3.385 3.960 -0.223 0.000 0.246 51 G HA3 -0.441 3.426 3.960 -0.156 0.000 0.246 51 G C -0.377 174.348 174.900 -0.291 0.000 0.990 51 G CA -0.126 44.838 45.100 -0.228 0.000 0.627 51 G HN 0.123 8.316 8.290 -0.149 0.008 0.522 52 S N 4.185 119.595 115.700 -0.483 0.000 2.485 52 S HA 0.056 4.314 4.470 -0.352 0.000 0.312 52 S C -1.265 173.285 174.600 -0.083 0.000 1.102 52 S CA -0.026 57.895 58.200 -0.465 0.000 1.066 52 S CB 0.105 62.538 63.200 -1.277 0.000 1.102 52 S HN 0.207 7.906 8.310 -0.643 0.225 0.519 53 E N 5.649 125.809 120.200 -0.067 0.000 2.166 53 E HA 0.786 5.413 4.350 0.079 -0.229 0.275 53 E C -0.696 175.896 176.600 -0.013 0.000 0.941 53 E CA -1.706 54.687 56.400 -0.012 0.000 0.784 53 E CB 2.571 32.217 29.700 -0.091 0.000 1.115 53 E HN -0.108 8.183 8.360 -0.116 0.000 0.399 54 R N 1.146 121.655 120.500 0.015 0.000 2.707 54 R HA 0.493 4.809 4.340 -0.040 0.000 0.272 54 R C -2.788 173.509 176.300 -0.005 0.000 1.011 54 R CA -3.199 52.886 56.100 -0.027 0.000 0.893 54 R CB 4.045 34.302 30.300 -0.071 0.000 1.233 54 R HN 0.918 9.114 8.270 0.069 0.114 0.464 55 P HA 0.131 4.617 4.420 0.109 0.000 0.287 55 P C -1.738 175.525 177.300 -0.063 0.000 1.307 55 P CA -0.477 62.580 63.100 -0.072 0.000 0.777 55 P CB 0.093 31.637 31.700 -0.258 0.000 0.883 56 V N 4.045 124.004 119.914 0.074 0.000 2.407 56 V HA 0.175 4.279 4.120 -0.027 0.000 0.278 56 V C -2.076 174.090 176.094 0.120 0.000 1.037 56 V CA -2.503 59.823 62.300 0.042 0.000 0.900 56 V CB 2.346 34.154 31.823 -0.024 0.000 0.983 56 V HN 0.427 8.677 8.190 0.237 0.081 0.459 57 A N 7.666 130.515 122.820 0.048 0.000 2.351 57 A HA 0.160 4.527 4.320 0.079 0.000 0.257 57 A C 0.707 178.346 177.584 0.092 0.000 1.087 57 A CA -0.612 51.463 52.037 0.063 0.000 0.798 57 A CB 1.423 20.436 19.000 0.021 0.000 1.033 57 A HN 0.333 8.490 8.150 0.011 0.000 0.488 58 D N 0.194 120.653 120.400 0.097 0.000 2.350 58 D HA -0.218 4.488 4.640 0.110 0.000 0.216 58 D C -0.437 175.909 176.300 0.076 0.000 0.968 58 D CA 2.247 56.303 54.000 0.094 0.000 0.894 58 D CB 0.195 41.046 40.800 0.085 0.000 0.909 58 D HN 0.447 8.874 8.370 0.096 0.000 0.520 59 N N -2.823 115.914 118.700 0.063 0.000 2.235 59 N HA -0.013 4.761 4.740 0.057 0.000 0.209 59 N C -0.973 174.572 175.510 0.059 0.000 1.122 59 N CA -0.024 53.059 53.050 0.055 0.000 0.845 59 N CB 0.085 38.596 38.487 0.042 0.000 1.004 59 N HN -0.340 8.012 8.380 0.058 0.063 0.499 60 E N 1.136 121.377 120.200 0.068 0.000 2.129 60 E HA 0.024 4.410 4.350 0.060 0.000 0.283 60 E C -0.832 175.825 176.600 0.095 0.000 1.080 60 E CA -0.640 55.803 56.400 0.072 0.000 0.867 60 E CB 0.209 29.947 29.700 0.062 0.000 1.056 60 E HN -0.527 7.710 8.360 0.075 0.169 0.404 61 R N 4.143 124.700 120.500 0.095 0.000 2.570 61 R HA -0.165 4.229 4.340 0.090 0.000 0.277 61 R C 1.416 177.773 176.300 0.096 0.000 1.039 61 R CA 0.761 56.925 56.100 0.108 0.000 1.065 61 R CB 0.075 30.463 30.300 0.147 0.000 0.964 61 R HN 0.390 8.713 8.270 0.087 0.000 0.428 62 M N 6.483 126.077 119.600 -0.010 0.000 3.267 62 M HA -0.454 4.000 4.480 -0.043 0.000 0.277 62 M C 1.084 177.310 176.300 -0.125 0.000 1.045 62 M CA 3.410 58.599 55.300 -0.185 0.000 1.055 62 M CB -0.100 32.142 32.600 -0.596 0.000 1.224 62 M HN 0.393 8.675 8.290 -0.013 0.000 0.557 63 F N -3.501 116.494 119.950 0.074 0.000 2.154 63 F HA -0.418 4.144 4.527 0.059 0.000 0.301 63 F C 2.176 178.025 175.800 0.081 0.000 1.087 63 F CA 3.449 61.487 58.000 0.064 0.000 1.274 63 F CB -1.362 37.659 39.000 0.036 0.000 1.009 63 F HN 0.133 7.932 8.300 -0.835 0.000 0.485 64 D N -1.524 119.034 120.400 0.263 0.000 2.158 64 D HA -0.289 4.442 4.640 0.150 0.000 0.197 64 D C 2.139 178.514 176.300 0.125 0.000 0.995 64 D CA 3.886 57.983 54.000 0.163 0.000 0.846 64 D CB -0.390 40.486 40.800 0.127 0.000 0.941 64 D HN -0.388 8.063 8.370 0.286 0.090 0.456 65 V N -2.081 117.927 119.914 0.156 0.000 2.719 65 V HA -0.239 3.892 4.120 0.019 0.000 0.252 65 V C 1.543 177.833 176.094 0.325 0.000 1.065 65 V CA 1.946 64.339 62.300 0.154 0.000 1.086 65 V CB -0.384 31.574 31.823 0.225 0.000 0.700 65 V HN 0.323 8.502 8.190 0.171 0.113 0.467 66 L N -2.415 119.019 121.223 0.352 0.000 2.478 66 L HA -0.179 4.516 4.340 0.592 0.000 0.223 66 L C 1.258 178.286 176.870 0.264 0.000 1.140 66 L CA 1.669 56.725 54.840 0.361 0.000 0.842 66 L CB -0.437 41.706 42.059 0.140 0.000 0.953 66 L HN -0.262 7.975 8.230 0.259 0.149 0.452 67 Q N -4.456 115.450 119.800 0.178 0.000 2.376 67 Q HA -0.182 4.209 4.340 0.085 0.000 0.206 67 Q C 1.078 177.100 176.000 0.035 0.000 0.921 67 Q CA 1.818 57.678 55.803 0.094 0.000 0.911 67 Q CB 0.657 29.444 28.738 0.081 0.000 1.032 67 Q HN -0.233 7.963 8.270 0.175 0.178 0.510 68 R N -1.656 118.826 120.500 -0.029 0.000 2.119 68 R HA -0.189 4.112 4.340 -0.066 0.000 0.222 68 R C 2.237 178.428 176.300 -0.181 0.000 1.088 68 R CA 2.253 58.270 56.100 -0.138 0.000 0.984 68 R CB -0.720 29.430 30.300 -0.250 0.000 0.884 68 R HN -0.817 7.344 8.270 -0.008 0.105 0.447 69 F N -2.588 117.246 119.950 -0.193 0.000 2.408 69 F HA -0.320 3.945 4.527 -0.437 0.000 0.300 69 F C 1.056 176.570 175.800 -0.477 0.000 1.090 69 F CA 1.857 59.502 58.000 -0.591 0.000 1.427 69 F CB -0.165 38.249 39.000 -0.977 0.000 1.070 69 F HN -0.649 7.620 8.300 -0.051 0.000 0.549 70 G N -2.628 106.144 108.800 -0.047 0.000 3.047 70 G HA2 -0.286 3.709 3.960 0.058 0.000 0.203 70 G HA3 -0.286 3.696 3.960 0.036 0.000 0.203 70 G C -0.181 174.710 174.900 -0.015 0.000 1.444 70 G CA 0.678 45.784 45.100 0.009 0.000 1.020 70 G HN -0.509 7.616 8.290 -0.013 0.158 0.563 71 S N 0.263 115.916 115.700 -0.077 0.000 2.842 71 S HA 0.002 4.446 4.470 -0.043 0.000 0.240 71 S C -0.781 173.736 174.600 -0.140 0.000 0.987 71 S CA 0.584 58.744 58.200 -0.066 0.000 1.166 71 S CB 1.008 64.198 63.200 -0.018 0.000 0.942 71 S HN -0.053 8.104 8.310 -0.166 0.053 0.403 72 Q N 4.009 123.681 119.800 -0.213 0.000 2.442 72 Q HA -0.124 4.115 4.340 -0.169 0.000 0.244 72 Q C 0.703 176.418 176.000 -0.474 0.000 1.302 72 Q CA 0.822 56.456 55.803 -0.282 0.000 0.889 72 Q CB -1.296 27.306 28.738 -0.226 0.000 1.578 72 Q HN 0.268 8.429 8.270 -0.182 0.000 0.526 73 R N 3.045 123.342 120.500 -0.338 0.000 2.161 73 R HA -0.087 3.909 4.340 -0.573 0.000 0.213 73 R C 0.523 176.576 176.300 -0.410 0.000 1.055 73 R CA 2.217 58.076 56.100 -0.403 0.000 0.996 73 R CB 0.050 30.206 30.300 -0.241 0.000 0.901 73 R HN -0.264 7.870 8.270 -0.226 0.000 0.456 74 N N -2.341 116.184 118.700 -0.293 0.000 2.322 74 N HA 0.087 4.646 4.740 -0.302 0.000 0.216 74 N C -0.674 174.725 175.510 -0.185 0.000 1.144 74 N CA 1.004 53.909 53.050 -0.242 0.000 0.830 74 N CB -0.737 37.654 38.487 -0.159 0.000 1.034 74 N HN 0.103 8.340 8.380 -0.238 0.000 0.484 75 E N -1.571 118.494 120.200 -0.225 0.000 2.539 75 E HA 0.128 4.483 4.350 0.008 0.000 0.215 75 E C -1.832 174.777 176.600 0.015 0.000 0.965 75 E CA -1.134 55.239 56.400 -0.044 0.000 1.019 75 E CB 1.048 30.812 29.700 0.108 0.000 1.059 75 E HN -0.292 7.743 8.360 -0.370 0.102 0.496 76 V N -2.308 117.446 119.914 -0.267 0.000 2.997 76 V HA 0.167 4.543 4.120 0.209 -0.131 0.311 76 V C -0.390 175.652 176.094 -0.087 0.000 1.066 76 V CA -2.110 60.070 62.300 -0.201 0.000 1.039 76 V CB 1.273 32.424 31.823 -1.120 0.000 1.081 76 V HN -0.959 6.958 8.190 -0.455 0.000 0.467 77 R N 0.806 121.307 120.500 0.001 0.000 2.686 77 R HA 0.232 4.452 4.340 -0.201 0.000 0.283 77 R C -1.202 174.541 176.300 -0.928 0.000 0.978 77 R CA -1.398 54.506 56.100 -0.327 0.000 0.897 77 R CB 3.913 34.023 30.300 -0.316 0.000 1.192 77 R HN -0.095 8.284 8.270 0.182 0.000 0.457 78 F N 1.459 120.720 119.950 -1.149 0.000 2.443 78 F HA 0.948 5.255 4.527 -0.754 -0.233 0.335 78 F C -0.317 174.852 175.800 -1.052 0.000 1.104 78 F CA -2.342 55.114 58.000 -0.907 0.000 1.013 78 F CB 2.494 41.312 39.000 -0.304 0.000 1.136 78 F HN 0.103 8.222 8.300 -0.301 0.000 0.470 79 F N -1.260 118.760 119.950 0.117 0.000 2.581 79 F HA 0.243 4.984 4.527 0.205 -0.091 0.311 79 F C -2.014 173.795 175.800 0.016 0.000 1.113 79 F CA -1.707 56.342 58.000 0.082 0.000 0.935 79 F CB 3.473 42.454 39.000 -0.031 0.000 1.232 79 F HN 0.400 8.723 8.300 0.038 0.000 0.445 80 L N 2.438 123.776 121.223 0.193 0.000 2.265 80 L HA 0.276 4.633 4.340 0.029 0.000 0.288 80 L C -0.361 176.516 176.870 0.011 0.000 1.058 80 L CA -0.579 54.301 54.840 0.067 0.000 0.809 80 L CB 0.505 42.597 42.059 0.056 0.000 1.179 80 L HN -0.034 8.332 8.230 0.226 0.000 0.429 81 R N 4.661 125.103 120.500 -0.096 0.000 2.445 81 R HA 0.318 4.650 4.340 -0.013 0.000 0.308 81 R C -1.142 175.204 176.300 0.078 0.000 0.961 81 R CA -2.139 53.917 56.100 -0.074 0.000 0.862 81 R CB 1.838 32.001 30.300 -0.230 0.000 1.144 81 R HN 0.137 8.286 8.270 -0.203 0.000 0.447 82 H N 4.110 123.168 119.070 -0.019 0.000 2.820 82 H HA 0.103 4.664 4.556 0.009 0.000 0.278 82 H C -0.421 174.922 175.328 0.026 0.000 1.142 82 H CA -0.556 55.497 56.048 0.008 0.000 1.346 82 H CB 0.486 30.257 29.762 0.014 0.000 1.438 82 H HN 0.345 8.721 8.280 0.161 0.000 0.473 83 E N 0.000 120.244 120.200 0.073 0.000 2.725 83 E HA 0.000 4.398 4.350 0.080 0.000 0.291 83 E CA 0.000 56.436 56.400 0.059 0.000 0.976 83 E CB 0.000 29.751 29.700 0.086 0.000 0.812 83 E HN 0.000 8.390 8.360 0.050 0.000 0.440