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 2jvw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALIMTQQNN PLHGITLQKL LTELVEHYGW EELSYMVNIN CFKKDPSIKS DATA SEQUENCE SLKFLRKTDW ARERVENIYL KLQRHKERNQ LE 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 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 A N 1.820 124.644 122.820 0.008 0.000 2.015 2 A HA -0.020 4.304 4.320 0.007 0.000 0.219 2 A C 0.241 177.829 177.584 0.006 0.000 1.163 2 A CA 0.852 52.893 52.037 0.006 0.000 0.646 2 A CB 0.151 19.154 19.000 0.004 0.000 0.806 2 A HN 0.279 8.434 8.150 0.007 0.000 0.448 3 L N 0.533 121.760 121.223 0.006 0.000 2.678 3 L HA -0.177 4.166 4.340 0.004 0.000 0.276 3 L C -0.554 176.320 176.870 0.007 0.000 1.142 3 L CA 0.004 54.847 54.840 0.006 0.000 0.961 3 L CB -1.035 41.028 42.059 0.006 0.000 1.291 3 L HN -0.442 7.767 8.230 0.006 0.025 0.476 4 I N 0.416 120.989 120.570 0.006 0.000 2.575 4 I HA 0.186 4.361 4.170 0.009 0.000 0.285 4 I C 0.450 176.570 176.117 0.006 0.000 1.085 4 I CA -0.622 60.682 61.300 0.006 0.000 1.403 4 I CB 1.025 39.027 38.000 0.003 0.000 1.409 4 I HN -0.392 7.820 8.210 0.004 0.000 0.557 5 M N 5.869 125.474 119.600 0.009 0.000 2.821 5 M HA 0.056 4.541 4.480 0.008 0.000 0.305 5 M C 0.628 176.932 176.300 0.007 0.000 1.466 5 M CA 0.235 55.540 55.300 0.009 0.000 1.526 5 M CB -1.056 31.553 32.600 0.014 0.000 1.321 5 M HN 0.275 8.571 8.290 0.011 0.000 0.492 6 T N 3.588 118.145 114.554 0.004 0.000 3.624 6 T HA -0.039 4.312 4.350 0.002 0.000 0.231 6 T C -0.459 174.242 174.700 0.003 0.000 0.865 6 T CA -0.372 61.729 62.100 0.002 0.000 0.926 6 T CB -1.528 67.341 68.868 0.000 0.000 1.189 6 T HN 0.307 8.550 8.240 0.004 0.000 0.640 7 Q N 2.032 121.835 119.800 0.005 0.000 2.301 7 Q HA 0.245 4.586 4.340 0.002 0.000 0.267 7 Q C 0.218 176.221 176.000 0.005 0.000 1.035 7 Q CA -0.987 54.818 55.803 0.004 0.000 0.856 7 Q CB 2.128 30.869 28.738 0.005 0.000 1.337 7 Q HN -0.526 7.653 8.270 0.006 0.095 0.450 8 Q N 0.305 120.106 119.800 0.002 0.000 2.436 8 Q HA -0.122 4.221 4.340 0.006 0.000 0.209 8 Q C -0.432 175.570 176.000 0.003 0.000 0.965 8 Q CA 1.056 56.861 55.803 0.003 0.000 0.910 8 Q CB -0.044 28.693 28.738 -0.001 0.000 0.980 8 Q HN 0.271 8.541 8.270 0.000 0.000 0.491 9 N N 1.444 120.145 118.700 0.000 0.000 2.453 9 N HA -0.057 4.673 4.740 -0.017 0.000 0.253 9 N C -1.279 174.240 175.510 0.015 0.000 1.252 9 N CA 0.410 53.458 53.050 -0.004 0.000 0.917 9 N CB 0.408 38.892 38.487 -0.005 0.000 1.117 9 N HN -0.357 7.978 8.380 0.000 0.044 0.442 10 N N 0.128 118.840 118.700 0.020 0.000 2.707 10 N HA 0.231 5.012 4.740 0.069 0.000 0.235 10 N C -1.184 174.376 175.510 0.082 0.000 1.028 10 N CA -1.422 51.672 53.050 0.074 0.000 0.906 10 N CB 0.301 38.886 38.487 0.164 0.000 1.131 10 N HN 0.218 8.590 8.380 -0.013 0.000 0.509 11 P HA 0.014 4.463 4.420 0.048 0.000 0.247 11 P C -0.726 176.617 177.300 0.071 0.000 1.225 11 P CA 0.891 64.024 63.100 0.056 0.000 0.768 11 P CB -0.128 31.595 31.700 0.040 0.000 1.020 12 L N -8.534 112.746 121.223 0.094 0.000 3.267 12 L HA 0.450 4.835 4.340 0.076 0.000 0.289 12 L C -0.444 176.489 176.870 0.106 0.000 1.260 12 L CA -0.997 53.898 54.840 0.092 0.000 1.034 12 L CB -0.261 41.855 42.059 0.095 0.000 1.413 12 L HN -0.810 7.376 8.230 0.107 0.108 0.594 13 H N 3.647 122.736 119.070 0.031 0.000 2.559 13 H HA -0.087 4.490 4.556 0.035 0.000 0.273 13 H C -0.149 175.194 175.328 0.025 0.000 1.000 13 H CA 1.881 57.946 56.048 0.029 0.000 1.195 13 H CB 0.438 30.213 29.762 0.020 0.000 1.368 13 H HN -0.590 7.754 8.280 0.209 0.061 0.592 14 G N -0.987 107.862 108.800 0.082 0.000 3.298 14 G HA2 0.059 4.018 3.960 -0.000 0.000 0.303 14 G HA3 0.059 4.058 3.960 0.066 0.000 0.303 14 G C -1.440 173.467 174.900 0.010 0.000 1.668 14 G CA -0.161 44.962 45.100 0.037 0.000 0.733 14 G HN -0.378 7.902 8.290 0.096 0.068 0.453 15 I N 3.229 123.785 120.570 -0.024 0.000 2.428 15 I HA 0.175 4.323 4.170 -0.037 0.000 0.289 15 I C 0.019 176.087 176.117 -0.081 0.000 1.019 15 I CA -0.246 61.016 61.300 -0.064 0.000 1.351 15 I CB 0.744 38.663 38.000 -0.136 0.000 1.412 15 I HN 0.039 8.232 8.210 -0.028 0.000 0.513 16 T N 4.330 118.843 114.554 -0.067 0.000 2.874 16 T HA 0.138 4.459 4.350 -0.047 0.000 0.281 16 T C 1.052 175.703 174.700 -0.081 0.000 0.994 16 T CA -1.305 60.761 62.100 -0.057 0.000 1.015 16 T CB 1.241 70.090 68.868 -0.031 0.000 1.028 16 T HN -0.120 8.088 8.240 -0.054 0.000 0.523 17 L N 1.635 122.824 121.223 -0.057 0.000 2.013 17 L HA -0.339 3.955 4.340 -0.076 0.000 0.212 17 L C 1.234 178.080 176.870 -0.040 0.000 1.073 17 L CA 3.633 58.442 54.840 -0.051 0.000 0.753 17 L CB -0.440 41.606 42.059 -0.020 0.000 0.890 17 L HN 0.268 8.474 8.230 -0.040 0.000 0.432 18 Q N -1.568 118.219 119.800 -0.022 0.000 2.045 18 Q HA -0.427 3.922 4.340 0.014 0.000 0.206 18 Q C 2.482 178.469 176.000 -0.022 0.000 0.991 18 Q CA 3.774 59.574 55.803 -0.005 0.000 0.851 18 Q CB -0.687 28.053 28.738 0.002 0.000 0.911 18 Q HN 0.398 8.657 8.270 -0.019 0.000 0.418 19 K N 0.135 120.509 120.400 -0.042 0.000 2.057 19 K HA -0.261 4.043 4.320 -0.027 0.000 0.207 19 K C 2.291 178.833 176.600 -0.096 0.000 1.049 19 K CA 2.378 58.635 56.287 -0.051 0.000 0.931 19 K CB -0.556 31.915 32.500 -0.049 0.000 0.714 19 K HN -0.798 7.427 8.250 -0.042 0.000 0.440 20 L N -0.390 120.725 121.223 -0.180 0.000 1.970 20 L HA -0.335 3.667 4.340 -0.564 0.000 0.212 20 L C 1.782 178.566 176.870 -0.143 0.000 1.071 20 L CA 3.273 57.909 54.840 -0.340 0.000 0.751 20 L CB -0.144 41.681 42.059 -0.390 0.000 0.889 20 L HN -0.041 8.095 8.230 -0.157 0.000 0.432 21 L N -2.546 118.635 121.223 -0.069 0.000 2.042 21 L HA -0.343 3.985 4.340 -0.020 0.000 0.210 21 L C 1.566 178.401 176.870 -0.058 0.000 1.076 21 L CA 3.386 58.212 54.840 -0.023 0.000 0.749 21 L CB -0.546 41.541 42.059 0.046 0.000 0.893 21 L HN 0.237 8.427 8.230 -0.068 0.000 0.432 22 T N 1.332 115.858 114.554 -0.046 0.000 2.665 22 T HA -0.518 3.776 4.350 -0.093 0.000 0.268 22 T C 2.209 176.853 174.700 -0.094 0.000 1.035 22 T CA 5.525 67.584 62.100 -0.068 0.000 1.151 22 T CB -0.536 68.313 68.868 -0.032 0.000 0.862 22 T HN -0.454 7.768 8.240 -0.030 0.000 0.438 23 E N 1.779 121.972 120.200 -0.012 0.000 2.153 23 E HA -0.292 4.133 4.350 -0.119 -0.146 0.194 23 E C 2.499 179.173 176.600 0.123 0.000 0.988 23 E CA 2.865 59.308 56.400 0.071 0.000 0.811 23 E CB -0.224 29.691 29.700 0.357 0.000 0.746 23 E HN -0.492 7.868 8.360 -0.000 0.000 0.466 24 L N -1.121 120.186 121.223 0.139 0.000 2.093 24 L HA -0.321 4.265 4.340 0.409 0.000 0.208 24 L C 2.234 179.070 176.870 -0.057 0.000 1.085 24 L CA 3.081 58.017 54.840 0.160 0.000 0.755 24 L CB -0.327 41.766 42.059 0.056 0.000 0.904 24 L HN -0.369 7.817 8.230 0.098 0.103 0.435 25 V N -1.220 118.527 119.914 -0.278 0.000 2.515 25 V HA -0.443 3.313 4.120 -0.607 0.000 0.250 25 V C 2.658 178.547 176.094 -0.342 0.000 1.058 25 V CA 3.876 65.877 62.300 -0.500 0.000 1.064 25 V CB -1.032 30.349 31.823 -0.737 0.000 0.675 25 V HN -0.084 7.879 8.190 -0.247 0.079 0.461 26 E N -0.711 119.290 120.200 -0.330 0.000 2.072 26 E HA -0.252 3.924 4.350 -0.290 0.000 0.190 26 E C 1.871 178.213 176.600 -0.430 0.000 0.982 26 E CA 2.547 58.695 56.400 -0.419 0.000 0.803 26 E CB 0.082 29.411 29.700 -0.619 0.000 0.755 26 E HN -0.205 7.861 8.360 -0.305 0.111 0.453 27 H N -5.192 113.804 119.070 -0.122 0.000 2.595 27 H HA 0.037 4.465 4.556 -0.214 0.000 0.265 27 H C 0.363 175.435 175.328 -0.427 0.000 0.953 27 H CA 1.637 57.532 56.048 -0.255 0.000 1.197 27 H CB 1.255 30.845 29.762 -0.287 0.000 1.438 27 H HN -0.202 7.898 8.280 -0.302 0.000 0.531 28 Y N -2.662 117.611 120.300 -0.044 0.000 2.972 28 Y HA 0.113 4.631 4.550 -0.053 0.000 0.229 28 Y C 0.462 176.285 175.900 -0.128 0.000 0.980 28 Y CA 0.949 59.000 58.100 -0.081 0.000 1.475 28 Y CB 2.988 41.390 38.460 -0.096 0.000 1.459 28 Y HN -0.227 7.966 8.280 0.018 0.098 0.460 29 G N -3.093 105.679 108.800 -0.046 0.000 2.381 29 G HA2 -0.084 3.787 3.960 -0.349 0.000 0.672 29 G HA3 -0.084 3.843 3.960 -0.056 0.000 0.672 29 G C -0.578 174.199 174.900 -0.205 0.000 1.324 29 G CA -0.697 44.295 45.100 -0.180 0.000 0.975 29 G HN -0.514 7.744 8.290 -0.053 0.000 0.593 30 W N 0.984 122.289 121.300 0.007 0.000 2.402 30 W HA -0.271 4.358 4.660 -0.052 0.000 0.286 30 W C 0.932 177.454 176.519 0.005 0.000 1.221 30 W CA 3.456 60.806 57.345 0.008 0.000 1.257 30 W CB -0.052 29.454 29.460 0.077 0.000 1.120 30 W HN 0.411 8.577 8.180 -0.022 0.000 0.551 31 E N -1.822 118.509 120.200 0.218 0.000 2.038 31 E HA -0.394 4.061 4.350 0.174 0.000 0.195 31 E C 2.302 178.966 176.600 0.105 0.000 1.000 31 E CA 3.625 60.112 56.400 0.146 0.000 0.803 31 E CB -1.144 28.613 29.700 0.095 0.000 0.750 31 E HN 0.281 8.749 8.360 0.214 0.020 0.448 32 E N -0.792 119.438 120.200 0.049 0.000 2.085 32 E HA -0.269 4.130 4.350 0.081 0.000 0.194 32 E C 2.654 179.223 176.600 -0.051 0.000 0.994 32 E CA 2.435 58.846 56.400 0.018 0.000 0.801 32 E CB -0.836 28.852 29.700 -0.020 0.000 0.743 32 E HN 0.124 8.513 8.360 0.048 0.000 0.453 33 L N -1.150 119.954 121.223 -0.197 0.000 2.046 33 L HA -0.355 3.737 4.340 -0.413 0.000 0.208 33 L C 2.293 179.031 176.870 -0.220 0.000 1.077 33 L CA 3.381 57.948 54.840 -0.455 0.000 0.747 33 L CB -0.553 40.889 42.059 -1.028 0.000 0.896 33 L HN -0.605 7.518 8.230 -0.178 0.000 0.432 34 S N -1.039 114.695 115.700 0.058 0.000 2.402 34 S HA -0.292 4.488 4.470 0.516 0.000 0.229 34 S C 2.101 176.836 174.600 0.226 0.000 1.021 34 S CA 3.325 61.706 58.200 0.302 0.000 0.974 34 S CB 0.087 63.474 63.200 0.311 0.000 0.800 34 S HN 0.117 8.459 8.310 0.053 0.000 0.484 35 Y N 2.460 122.794 120.300 0.056 0.000 2.206 35 Y HA -0.228 4.358 4.550 0.061 0.000 0.292 35 Y C 1.186 177.108 175.900 0.037 0.000 1.123 35 Y CA 2.802 60.927 58.100 0.043 0.000 1.142 35 Y CB 0.356 38.827 38.460 0.018 0.000 1.006 35 Y HN -0.266 8.047 8.280 0.244 0.113 0.518 36 M N -3.693 115.878 119.600 -0.049 0.000 2.156 36 M HA -0.210 4.116 4.480 -0.255 0.000 0.264 36 M C 0.358 176.631 176.300 -0.046 0.000 1.067 36 M CA 3.673 58.898 55.300 -0.125 0.000 1.131 36 M CB 1.067 33.617 32.600 -0.082 0.000 1.368 36 M HN -0.421 7.910 8.290 0.068 0.000 0.416 37 V N 0.098 120.040 119.914 0.047 0.000 2.334 37 V HA -0.003 4.217 4.120 0.166 0.000 0.267 37 V C -1.348 174.858 176.094 0.186 0.000 1.040 37 V CA -0.790 61.605 62.300 0.159 0.000 0.866 37 V CB -0.413 31.564 31.823 0.257 0.000 1.019 37 V HN -0.147 8.067 8.190 0.040 0.000 0.468 38 N N 8.755 127.568 118.700 0.188 0.000 2.892 38 N HA -0.112 4.691 4.740 0.105 0.000 0.300 38 N C -0.794 174.848 175.510 0.220 0.000 1.211 38 N CA 0.775 53.921 53.050 0.161 0.000 1.158 38 N CB -0.831 37.728 38.487 0.120 0.000 1.455 38 N HN 0.458 8.967 8.380 0.215 0.000 0.524 39 I N -4.055 116.620 120.570 0.174 0.000 3.006 39 I HA 0.293 4.552 4.170 0.150 0.000 0.306 39 I C -1.471 174.658 176.117 0.020 0.000 1.250 39 I CA -2.060 59.311 61.300 0.118 0.000 0.996 39 I CB 3.901 41.953 38.000 0.087 0.000 1.261 39 I HN -0.103 8.165 8.210 0.173 0.045 0.442 40 N N 4.527 123.200 118.700 -0.045 0.000 3.083 40 N HA 0.192 4.900 4.740 -0.054 0.000 0.260 40 N C -1.479 173.856 175.510 -0.292 0.000 1.163 40 N CA -0.272 52.716 53.050 -0.104 0.000 1.060 40 N CB -1.351 37.100 38.487 -0.060 0.000 1.345 40 N HN 0.342 8.715 8.380 -0.012 0.000 0.515 41 C N 3.811 122.865 119.300 -0.410 0.000 2.794 41 C HA 0.083 4.138 4.460 -0.675 0.000 0.443 41 C C 0.726 175.400 174.990 -0.526 0.000 1.484 41 C CA 0.017 58.597 59.018 -0.729 0.000 2.501 41 C CB 0.909 27.820 27.740 -1.380 0.000 2.715 41 C HN -0.370 7.669 8.230 -0.259 0.036 0.570 42 F N -0.993 118.889 119.950 -0.114 0.000 2.333 42 F HA -0.155 4.387 4.527 0.024 0.000 0.300 42 F C 0.645 176.398 175.800 -0.080 0.000 1.083 42 F CA 2.555 60.590 58.000 0.058 0.000 1.395 42 F CB -0.624 38.569 39.000 0.322 0.000 1.056 42 F HN 0.178 8.157 8.300 -0.535 0.000 0.529 43 K N -3.257 117.174 120.400 0.052 0.000 2.387 43 K HA -0.006 4.315 4.320 0.001 0.000 0.198 43 K C -0.984 175.547 176.600 -0.115 0.000 1.022 43 K CA -1.253 55.028 56.287 -0.010 0.000 1.128 43 K CB -0.097 32.431 32.500 0.046 0.000 0.853 43 K HN -0.008 8.222 8.250 0.032 0.040 0.523 44 K N 0.786 121.066 120.400 -0.200 0.000 2.572 44 K HA 0.096 4.319 4.320 -0.162 0.000 0.244 44 K C -1.584 174.857 176.600 -0.264 0.000 0.965 44 K CA -0.269 55.892 56.287 -0.209 0.000 0.943 44 K CB 0.585 32.959 32.500 -0.210 0.000 1.154 44 K HN -0.470 7.436 8.250 -0.239 0.201 0.447 45 D N 3.524 123.780 120.400 -0.239 0.000 3.082 45 D HA -0.237 4.275 4.640 -0.213 0.000 0.234 45 D C -1.800 174.266 176.300 -0.389 0.000 1.159 45 D CA 0.330 54.181 54.000 -0.249 0.000 0.875 45 D CB -0.740 39.951 40.800 -0.183 0.000 0.946 45 D HN 0.391 8.643 8.370 -0.196 0.000 0.411 46 P HA -0.125 3.344 4.420 -1.585 0.000 0.250 46 P C -1.429 175.435 177.300 -0.727 0.000 1.198 46 P CA 0.598 63.018 63.100 -1.132 0.000 1.118 46 P CB -0.132 30.823 31.700 -1.242 0.000 1.208 47 S N 4.006 119.384 115.700 -0.538 0.000 2.614 47 S HA 0.198 4.673 4.470 0.008 0.000 0.288 47 S C 0.201 174.906 174.600 0.174 0.000 1.137 47 S CA -1.193 56.954 58.200 -0.089 0.000 0.992 47 S CB 3.027 66.178 63.200 -0.082 0.000 1.026 47 S HN -0.427 7.494 8.310 -0.648 0.000 0.486 48 I N 6.001 126.775 120.570 0.339 0.000 2.099 48 I HA -0.510 3.965 4.170 0.509 0.000 0.239 48 I C 1.455 177.686 176.117 0.191 0.000 1.066 48 I CA 3.148 64.650 61.300 0.337 0.000 1.324 48 I CB -0.719 37.413 38.000 0.219 0.000 1.037 48 I HN 0.651 9.041 8.210 0.299 0.000 0.401 49 K N -0.896 119.574 120.400 0.118 0.000 2.063 49 K HA -0.362 4.002 4.320 0.073 0.000 0.208 49 K C 2.671 179.309 176.600 0.063 0.000 1.048 49 K CA 3.499 59.831 56.287 0.074 0.000 0.928 49 K CB -0.541 31.988 32.500 0.049 0.000 0.713 49 K HN -0.047 8.271 8.250 0.113 0.000 0.442 50 S N -0.221 115.506 115.700 0.046 0.000 2.355 50 S HA -0.218 4.266 4.470 0.024 0.000 0.222 50 S C 2.197 176.823 174.600 0.043 0.000 1.031 50 S CA 2.757 60.969 58.200 0.019 0.000 0.993 50 S CB -0.565 62.612 63.200 -0.040 0.000 0.859 50 S HN -0.142 8.194 8.310 0.043 0.000 0.453 51 S N 3.631 119.368 115.700 0.062 0.000 2.370 51 S HA -0.279 4.162 4.470 -0.048 0.000 0.226 51 S C 2.285 176.970 174.600 0.142 0.000 1.033 51 S CA 3.961 62.210 58.200 0.081 0.000 1.011 51 S CB 0.008 63.368 63.200 0.267 0.000 0.852 51 S HN -0.301 8.060 8.310 0.084 0.000 0.457 52 L N 0.637 121.942 121.223 0.135 0.000 1.989 52 L HA -0.484 3.918 4.340 0.104 0.000 0.211 52 L C 1.520 178.430 176.870 0.067 0.000 1.071 52 L CA 3.313 58.212 54.840 0.097 0.000 0.749 52 L CB -0.576 41.529 42.059 0.076 0.000 0.890 52 L HN 0.167 8.483 8.230 0.143 0.000 0.431 53 K N -0.913 119.525 120.400 0.064 0.000 2.097 53 K HA -0.397 3.933 4.320 0.016 0.000 0.206 53 K C 2.324 178.946 176.600 0.037 0.000 1.049 53 K CA 3.189 59.499 56.287 0.040 0.000 0.933 53 K CB -0.226 32.297 32.500 0.039 0.000 0.717 53 K HN -0.692 7.600 8.250 0.069 0.000 0.442 54 F N 0.514 120.417 119.950 -0.078 0.000 2.134 54 F HA -0.320 4.145 4.527 -0.104 0.000 0.299 54 F C 1.305 177.023 175.800 -0.136 0.000 1.097 54 F CA 3.649 61.577 58.000 -0.121 0.000 1.264 54 F CB 0.226 39.117 39.000 -0.182 0.000 1.001 54 F HN -0.282 8.057 8.300 0.193 0.077 0.479 55 L N -1.525 119.695 121.223 -0.005 0.000 2.141 55 L HA -0.370 3.977 4.340 -0.179 -0.114 0.209 55 L C 2.214 178.999 176.870 -0.142 0.000 1.094 55 L CA 2.639 57.424 54.840 -0.090 0.000 0.763 55 L CB -0.672 41.402 42.059 0.025 0.000 0.908 55 L HN 0.158 8.383 8.230 0.119 0.077 0.437 56 R N -2.848 117.594 120.500 -0.097 0.000 2.081 56 R HA -0.256 4.045 4.340 -0.065 0.000 0.235 56 R C 1.869 178.093 176.300 -0.125 0.000 1.131 56 R CA 2.067 58.116 56.100 -0.084 0.000 0.960 56 R CB -0.218 30.054 30.300 -0.047 0.000 0.856 56 R HN -0.381 7.752 8.270 -0.057 0.103 0.436 57 K N -2.656 117.631 120.400 -0.188 0.000 2.021 57 K HA -0.053 4.188 4.320 -0.131 0.000 0.205 57 K C 1.601 178.036 176.600 -0.275 0.000 1.047 57 K CA 1.879 58.042 56.287 -0.206 0.000 0.943 57 K CB 0.357 32.730 32.500 -0.212 0.000 0.725 57 K HN -0.540 7.590 8.250 -0.200 0.000 0.439 58 T N 4.365 118.610 114.554 -0.516 0.000 3.455 58 T HA 0.028 4.194 4.350 -0.307 0.000 0.286 58 T C -0.902 173.534 174.700 -0.441 0.000 1.157 58 T CA 0.852 62.620 62.100 -0.554 0.000 1.090 58 T CB -0.502 67.742 68.868 -1.040 0.000 1.112 58 T HN -0.022 7.795 8.240 -0.706 0.000 0.779 59 D N 5.304 125.593 120.400 -0.185 0.000 2.097 59 D HA -0.292 4.437 4.640 -0.114 -0.157 0.195 59 D C 1.403 177.671 176.300 -0.053 0.000 0.989 59 D CA 4.040 57.987 54.000 -0.087 0.000 0.827 59 D CB 0.551 41.355 40.800 0.007 0.000 0.966 59 D HN -0.309 8.007 8.370 -0.091 0.000 0.456 60 W N -3.337 117.946 121.300 -0.027 0.000 2.350 60 W HA -0.120 4.757 4.660 0.005 -0.215 0.289 60 W C 0.917 177.456 176.519 0.034 0.000 1.215 60 W CA 1.372 58.719 57.345 0.002 0.000 1.236 60 W CB -1.940 27.520 29.460 0.000 0.000 1.130 60 W HN -0.270 8.066 8.180 0.260 0.000 0.541 61 A N 0.726 123.018 122.820 -0.880 0.000 1.902 61 A HA -0.422 3.516 4.320 -0.638 0.000 0.217 61 A C 1.980 179.459 177.584 -0.175 0.000 1.181 61 A CA 3.369 55.004 52.037 -0.670 0.000 0.623 61 A CB -1.246 17.316 19.000 -0.731 0.000 0.818 61 A HN -0.371 6.940 8.150 -1.379 0.012 0.443 62 R N -1.018 119.396 120.500 -0.143 0.000 2.091 62 R HA -0.318 4.031 4.340 0.015 0.000 0.238 62 R C 2.233 178.539 176.300 0.011 0.000 1.136 62 R CA 3.008 59.090 56.100 -0.030 0.000 0.959 62 R CB -0.683 29.591 30.300 -0.043 0.000 0.856 62 R HN -0.472 7.575 8.270 -0.238 0.080 0.437 63 E N -1.546 118.670 120.200 0.026 0.000 2.110 63 E HA -0.259 4.344 4.350 0.047 -0.224 0.193 63 E C 2.821 179.465 176.600 0.074 0.000 0.988 63 E CA 2.769 59.206 56.400 0.062 0.000 0.804 63 E CB -0.470 29.288 29.700 0.097 0.000 0.745 63 E HN -0.253 8.042 8.360 0.014 0.073 0.458 64 R N -1.257 119.296 120.500 0.088 0.000 2.073 64 R HA -0.233 4.163 4.340 0.094 0.000 0.234 64 R C 2.565 178.896 176.300 0.052 0.000 1.134 64 R CA 1.912 58.065 56.100 0.089 0.000 0.952 64 R CB -0.891 29.480 30.300 0.119 0.000 0.850 64 R HN -0.190 8.050 8.270 0.083 0.080 0.433 65 V N 0.209 120.155 119.914 0.054 0.000 2.332 65 V HA -0.523 3.596 4.120 -0.002 0.000 0.248 65 V C 2.055 178.177 176.094 0.047 0.000 1.055 65 V CA 4.617 66.941 62.300 0.040 0.000 1.038 65 V CB -0.532 31.341 31.823 0.083 0.000 0.651 65 V HN 0.118 8.345 8.190 0.061 0.000 0.450 66 E N -0.904 119.327 120.200 0.051 0.000 2.058 66 E HA -0.492 3.898 4.350 0.068 0.000 0.194 66 E C 2.520 179.180 176.600 0.099 0.000 0.997 66 E CA 3.283 59.724 56.400 0.068 0.000 0.801 66 E CB -0.546 29.181 29.700 0.044 0.000 0.746 66 E HN -0.263 8.124 8.360 0.044 0.000 0.450 67 N N -0.361 118.378 118.700 0.065 0.000 2.166 67 N HA -0.227 4.546 4.740 0.055 0.000 0.186 67 N C 2.220 177.747 175.510 0.029 0.000 1.019 67 N CA 2.717 55.797 53.050 0.049 0.000 0.856 67 N CB -0.183 38.328 38.487 0.040 0.000 0.993 67 N HN -0.605 7.738 8.380 0.057 0.072 0.426 68 I N 0.041 120.614 120.570 0.006 0.000 2.226 68 I HA -0.552 3.548 4.170 -0.116 0.000 0.245 68 I C 1.718 177.829 176.117 -0.010 0.000 1.100 68 I CA 4.295 65.552 61.300 -0.071 0.000 1.374 68 I CB -0.104 37.809 38.000 -0.145 0.000 1.057 68 I HN 0.019 8.146 8.210 0.015 0.092 0.413 69 Y N 0.353 120.634 120.300 -0.033 0.000 2.224 69 Y HA -0.429 4.165 4.550 0.073 0.000 0.289 69 Y C 1.632 177.552 175.900 0.033 0.000 1.146 69 Y CA 3.903 62.019 58.100 0.027 0.000 1.182 69 Y CB 0.037 38.512 38.460 0.025 0.000 0.983 69 Y HN -0.489 7.825 8.280 0.193 0.082 0.524 70 L N -2.034 119.237 121.223 0.079 0.000 2.083 70 L HA -0.549 3.786 4.340 -0.007 0.000 0.209 70 L C 1.994 178.848 176.870 -0.027 0.000 1.083 70 L CA 3.125 57.973 54.840 0.013 0.000 0.752 70 L CB -0.646 41.439 42.059 0.044 0.000 0.899 70 L HN -0.112 8.110 8.230 0.142 0.092 0.433 71 K N -1.130 119.257 120.400 -0.021 0.000 2.063 71 K HA -0.386 3.934 4.320 0.001 0.000 0.208 71 K C 2.753 179.370 176.600 0.029 0.000 1.048 71 K CA 3.171 59.452 56.287 -0.011 0.000 0.928 71 K CB -0.354 32.113 32.500 -0.056 0.000 0.713 71 K HN -0.364 7.794 8.250 -0.015 0.083 0.442 72 L N -0.134 121.097 121.223 0.014 0.000 2.017 72 L HA -0.257 4.180 4.340 0.162 0.000 0.208 72 L C 2.087 178.895 176.870 -0.104 0.000 1.073 72 L CA 2.578 57.427 54.840 0.014 0.000 0.745 72 L CB -0.255 41.758 42.059 -0.076 0.000 0.894 72 L HN -0.518 7.601 8.230 -0.028 0.094 0.432 73 Q N -2.943 116.732 119.800 -0.209 0.000 2.124 73 Q HA -0.385 3.831 4.340 -0.206 0.000 0.202 73 Q C 2.035 177.993 176.000 -0.070 0.000 0.977 73 Q CA 2.539 58.240 55.803 -0.170 0.000 0.850 73 Q CB -0.403 28.244 28.738 -0.151 0.000 0.901 73 Q HN -0.077 7.960 8.270 -0.259 0.078 0.429 74 R N -5.368 115.117 120.500 -0.025 0.000 2.280 74 R HA -0.149 4.183 4.340 -0.015 0.000 0.207 74 R C 1.093 177.416 176.300 0.038 0.000 1.043 74 R CA 1.627 57.730 56.100 0.004 0.000 1.006 74 R CB -0.280 30.030 30.300 0.016 0.000 0.885 74 R HN -0.482 7.772 8.270 -0.026 0.000 0.467 75 H N -1.478 117.561 119.070 -0.053 0.000 2.750 75 H HA 0.101 4.635 4.556 -0.037 0.000 0.263 75 H C -0.606 174.676 175.328 -0.077 0.000 0.964 75 H CA 0.305 56.324 56.048 -0.049 0.000 1.205 75 H CB 1.397 31.143 29.762 -0.027 0.000 1.454 75 H HN -0.496 7.671 8.280 0.099 0.173 0.503 76 K N 0.013 120.363 120.400 -0.085 0.000 2.102 76 K HA 0.020 4.243 4.320 -0.163 0.000 0.244 76 K C -0.659 175.856 176.600 -0.142 0.000 1.021 76 K CA -1.042 55.160 56.287 -0.141 0.000 0.913 76 K CB 1.672 34.081 32.500 -0.151 0.000 1.062 76 K HN -0.279 7.828 8.250 -0.038 0.121 0.485 77 E N 0.934 121.057 120.200 -0.129 0.000 2.463 77 E HA -0.221 4.066 4.350 -0.106 0.000 0.248 77 E C -0.361 176.196 176.600 -0.072 0.000 1.106 77 E CA 0.784 57.125 56.400 -0.098 0.000 0.946 77 E CB -0.705 28.947 29.700 -0.081 0.000 0.971 77 E HN 0.295 8.575 8.360 -0.133 0.000 0.478 78 R N 4.630 125.091 120.500 -0.065 0.000 2.316 78 R HA -0.036 4.279 4.340 -0.042 0.000 0.314 78 R C 0.214 176.496 176.300 -0.029 0.000 1.069 78 R CA -0.509 55.565 56.100 -0.044 0.000 0.959 78 R CB 0.793 31.069 30.300 -0.040 0.000 0.987 78 R HN 0.037 8.263 8.270 -0.074 0.000 0.446 79 N N 5.959 124.649 118.700 -0.018 0.000 2.411 79 N HA -0.170 4.564 4.740 -0.010 0.000 0.261 79 N C -0.034 175.474 175.510 -0.004 0.000 1.248 79 N CA 0.627 53.674 53.050 -0.006 0.000 0.885 79 N CB 0.629 39.121 38.487 0.009 0.000 1.062 79 N HN 0.161 8.531 8.380 -0.017 0.000 0.471 80 Q N 3.061 122.858 119.800 -0.005 0.000 2.335 80 Q HA -0.071 4.265 4.340 -0.006 0.000 0.180 80 Q C 0.061 176.062 176.000 0.002 0.000 1.101 80 Q CA -0.338 55.462 55.803 -0.004 0.000 1.165 80 Q CB 0.221 28.954 28.738 -0.007 0.000 1.220 80 Q HN 0.086 8.351 8.270 -0.007 0.000 0.626 81 L N -0.448 120.776 121.223 0.001 0.000 2.456 81 L HA -0.026 4.318 4.340 0.007 0.000 0.246 81 L C 0.364 177.237 176.870 0.004 0.000 1.238 81 L CA 0.311 55.153 54.840 0.004 0.000 0.826 81 L CB -0.014 42.047 42.059 0.002 0.000 1.150 81 L HN 0.008 8.237 8.230 -0.002 0.000 0.514 82 E N 0.000 120.203 120.200 0.005 0.000 2.725 82 E HA 0.000 4.353 4.350 0.005 0.000 0.291 82 E CA 0.000 56.402 56.400 0.004 0.000 0.976 82 E CB 0.000 29.702 29.700 0.004 0.000 0.812 82 E HN 0.000 8.363 8.360 0.005 0.000 0.440