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 2eqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKP ACKFEEGQDV LARWSDGLFY LGTIKKINIL KQSCFIIFED DATA SEQUENCE SSKSWVLWKD IQTGAT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.555 115.145 115.700 -0.000 0.000 2.335 2 S HA -0.049 4.421 4.470 -0.001 0.000 0.217 2 S C 0.417 175.017 174.600 -0.000 0.000 1.032 2 S CA 0.853 59.053 58.200 -0.001 0.000 0.985 2 S CB 0.402 63.601 63.200 -0.001 0.000 0.896 2 S HN -0.086 8.223 8.310 -0.000 0.000 0.445 3 S N 2.114 117.814 115.700 0.000 0.000 2.437 3 S HA -0.034 4.436 4.470 0.001 0.000 0.304 3 S C 0.298 174.899 174.600 0.001 0.000 1.167 3 S CA 0.550 58.750 58.200 0.001 0.000 1.106 3 S CB -0.589 62.612 63.200 0.001 0.000 1.099 3 S HN -0.300 8.010 8.310 0.000 0.000 0.524 4 G N 4.360 113.161 108.800 0.002 0.000 2.631 4 G HA2 -0.230 3.731 3.960 0.003 0.000 0.504 4 G HA3 -0.230 3.731 3.960 0.003 0.000 0.504 4 G C -2.047 172.854 174.900 0.002 0.000 1.306 4 G CA -0.680 44.422 45.100 0.002 0.000 0.897 4 G HN -0.362 7.929 8.290 0.001 0.000 0.520 5 S N 0.980 116.682 115.700 0.003 0.000 2.462 5 S HA 0.130 4.601 4.470 0.003 0.000 0.294 5 S C -0.320 174.282 174.600 0.004 0.000 1.144 5 S CA -0.155 58.047 58.200 0.004 0.000 1.088 5 S CB 1.035 64.239 63.200 0.005 0.000 1.009 5 S HN 0.013 8.325 8.310 0.004 0.000 0.484 6 S N 4.632 120.334 115.700 0.004 0.000 2.474 6 S HA 0.275 4.747 4.470 0.005 0.000 0.321 6 S C 0.242 174.845 174.600 0.005 0.000 1.080 6 S CA -0.666 57.536 58.200 0.004 0.000 1.106 6 S CB 0.838 64.040 63.200 0.002 0.000 0.984 6 S HN 0.183 8.494 8.310 0.003 0.000 0.464 7 G N 3.193 111.997 108.800 0.007 0.000 2.661 7 G HA2 -0.193 3.773 3.960 0.010 0.000 0.685 7 G HA3 -0.193 3.771 3.960 0.007 0.000 0.685 7 G C -1.953 172.954 174.900 0.012 0.000 1.298 7 G CA -0.686 44.420 45.100 0.009 0.000 0.855 7 G HN -0.142 8.153 8.290 0.008 0.000 0.560 8 K N -1.026 119.384 120.400 0.017 0.000 2.610 8 K HA 0.130 4.463 4.320 0.021 0.000 0.267 8 K C -1.664 174.955 176.600 0.032 0.000 0.943 8 K CA -0.632 55.669 56.287 0.023 0.000 0.862 8 K CB 0.881 33.395 32.500 0.024 0.000 1.376 8 K HN -0.151 8.109 8.250 0.016 0.000 0.412 9 K N 3.260 123.684 120.400 0.040 0.000 2.110 9 K HA 0.464 4.817 4.320 0.054 0.000 0.263 9 K C -1.699 174.953 176.600 0.086 0.000 0.975 9 K CA -1.788 54.533 56.287 0.058 0.000 0.895 9 K CB 0.083 32.614 32.500 0.051 0.000 1.060 9 K HN 0.164 8.435 8.250 0.036 0.000 0.448 10 P HA 0.082 4.564 4.420 0.104 0.000 0.273 10 P C -1.546 175.861 177.300 0.179 0.000 1.250 10 P CA -0.515 62.674 63.100 0.148 0.000 0.793 10 P CB 0.622 32.442 31.700 0.201 0.000 1.011 11 A N -0.542 122.355 122.820 0.128 0.000 2.279 11 A HA 0.198 4.600 4.320 0.137 0.000 0.303 11 A C 0.476 178.111 177.584 0.085 0.000 1.108 11 A CA -0.697 51.406 52.037 0.109 0.000 0.830 11 A CB 1.673 20.704 19.000 0.051 0.000 1.106 11 A HN 0.233 8.438 8.150 0.093 0.000 0.493 12 C N 2.765 122.118 119.300 0.088 0.000 2.896 12 C HA -0.012 4.312 4.460 -0.227 0.000 0.499 12 C C 0.269 175.201 174.990 -0.097 0.000 1.022 12 C CA -1.021 57.986 59.018 -0.018 0.000 1.127 12 C CB -1.649 26.172 27.740 0.136 0.000 1.452 12 C HN 0.473 8.774 8.230 0.118 0.000 0.580 13 K N 1.051 121.321 120.400 -0.217 0.000 2.189 13 K HA -0.374 3.852 4.320 -0.157 0.000 0.207 13 K C 0.002 176.443 176.600 -0.264 0.000 1.046 13 K CA 2.090 58.226 56.287 -0.251 0.000 0.928 13 K CB -0.420 31.867 32.500 -0.355 0.000 0.720 13 K HN -0.266 7.788 8.250 -0.259 0.041 0.458 14 F N -1.020 118.744 119.950 -0.310 0.000 2.646 14 F HA -0.153 4.254 4.527 -0.200 0.000 0.321 14 F C -0.079 175.641 175.800 -0.133 0.000 1.241 14 F CA 0.219 58.079 58.000 -0.233 0.000 1.365 14 F CB 0.713 39.538 39.000 -0.291 0.000 1.143 14 F HN -0.654 7.483 8.300 -0.226 0.027 0.601 15 E N -0.065 120.214 120.200 0.132 0.000 2.317 15 E HA 0.120 4.497 4.350 0.045 0.000 0.270 15 E C -1.234 175.398 176.600 0.053 0.000 0.885 15 E CA -1.568 54.867 56.400 0.057 0.000 0.760 15 E CB 2.693 32.403 29.700 0.016 0.000 1.227 15 E HN -0.046 8.442 8.360 0.213 0.000 0.434 16 E N 3.782 124.002 120.200 0.033 0.000 2.223 16 E HA -0.144 4.213 4.350 0.012 0.000 0.282 16 E C -0.028 176.573 176.600 0.001 0.000 1.046 16 E CA 0.886 57.296 56.400 0.017 0.000 0.857 16 E CB 0.007 29.722 29.700 0.024 0.000 1.055 16 E HN 0.408 8.787 8.360 0.032 0.000 0.409 17 G N 4.449 113.239 108.800 -0.017 0.000 2.131 17 G HA2 -0.492 3.501 3.960 -0.038 0.000 0.223 17 G HA3 -0.492 3.459 3.960 -0.016 0.000 0.223 17 G C -1.334 173.553 174.900 -0.022 0.000 0.990 17 G CA -0.101 44.984 45.100 -0.024 0.000 0.671 17 G HN 0.784 8.932 8.290 -0.028 0.125 0.521 18 Q N 0.427 120.217 119.800 -0.016 0.000 2.303 18 Q HA 0.166 4.500 4.340 -0.010 0.000 0.257 18 Q C -0.984 175.004 176.000 -0.019 0.000 0.941 18 Q CA -2.052 53.747 55.803 -0.007 0.000 0.931 18 Q CB 1.427 30.175 28.738 0.017 0.000 1.215 18 Q HN -0.532 7.692 8.270 -0.012 0.038 0.437 19 D N 8.806 129.194 120.400 -0.021 0.000 2.371 19 D HA 0.396 5.193 4.640 -0.055 -0.190 0.256 19 D C -0.522 175.774 176.300 -0.007 0.000 1.193 19 D CA 0.717 54.700 54.000 -0.028 0.000 0.881 19 D CB -0.258 40.531 40.800 -0.017 0.000 1.143 19 D HN 0.411 8.771 8.370 -0.016 0.000 0.473 20 V N -2.633 117.273 119.914 -0.014 0.000 3.182 20 V HA 0.435 4.581 4.120 0.043 0.000 0.308 20 V C -2.407 173.722 176.094 0.058 0.000 1.240 20 V CA -2.745 59.576 62.300 0.035 0.000 1.063 20 V CB 3.218 35.089 31.823 0.080 0.000 1.076 20 V HN 0.805 8.959 8.190 -0.059 0.000 0.446 21 L N -0.212 121.101 121.223 0.151 0.000 2.262 21 L HA 0.665 5.392 4.340 0.266 -0.228 0.288 21 L C -1.155 176.006 176.870 0.484 0.000 1.035 21 L CA -1.445 53.578 54.840 0.305 0.000 0.820 21 L CB 0.757 42.991 42.059 0.293 0.000 1.204 21 L HN -0.278 8.038 8.230 0.144 0.000 0.424 22 A N 4.229 127.264 122.820 0.359 0.000 2.312 22 A HA 0.597 5.174 4.320 0.200 -0.137 0.326 22 A C -1.757 175.878 177.584 0.086 0.000 1.172 22 A CA -2.125 50.046 52.037 0.223 0.000 0.821 22 A CB 2.834 21.865 19.000 0.052 0.000 1.166 22 A HN 0.766 9.110 8.150 0.323 0.000 0.493 23 R N 4.682 124.921 120.500 -0.436 0.000 2.196 23 R HA 0.205 4.354 4.340 -0.657 -0.203 0.340 23 R C -0.352 175.840 176.300 -0.179 0.000 1.043 23 R CA -0.887 54.819 56.100 -0.657 0.000 0.883 23 R CB 0.767 30.439 30.300 -1.048 0.000 1.078 23 R HN -0.257 7.816 8.270 -0.328 0.000 0.462 24 W N 6.553 127.792 121.300 -0.100 0.000 1.992 24 W HA 0.005 4.562 4.660 -0.172 0.000 0.360 24 W C 1.612 178.068 176.519 -0.104 0.000 1.369 24 W CA 0.389 57.638 57.345 -0.160 0.000 1.403 24 W CB 0.467 29.737 29.460 -0.316 0.000 1.215 24 W HN 0.451 8.849 8.180 0.364 0.000 0.643 25 S N -0.212 115.638 115.700 0.250 0.000 2.400 25 S HA -0.312 4.203 4.470 0.075 0.000 0.232 25 S C 0.385 175.053 174.600 0.114 0.000 1.025 25 S CA 2.908 61.191 58.200 0.138 0.000 0.993 25 S CB -0.286 63.002 63.200 0.146 0.000 0.808 25 S HN 0.389 8.956 8.310 0.429 0.000 0.478 26 D N -2.152 118.331 120.400 0.139 0.000 2.178 26 D HA -0.086 4.592 4.640 0.064 0.000 0.201 26 D C 0.550 176.909 176.300 0.098 0.000 0.980 26 D CA 0.814 54.871 54.000 0.095 0.000 0.842 26 D CB 0.124 40.976 40.800 0.086 0.000 0.948 26 D HN -0.321 8.142 8.370 0.200 0.027 0.472 27 G N -2.553 106.315 108.800 0.113 0.000 2.255 27 G HA2 -0.312 3.672 3.960 0.041 0.000 0.196 27 G HA3 -0.312 3.697 3.960 0.082 0.000 0.196 27 G C -0.942 174.016 174.900 0.096 0.000 0.998 27 G CA -0.182 44.965 45.100 0.079 0.000 0.656 27 G HN -0.341 7.910 8.290 0.150 0.129 0.490 28 L N -0.807 120.516 121.223 0.167 0.000 2.421 28 L HA 0.146 4.605 4.340 0.199 0.000 0.263 28 L C -0.714 176.274 176.870 0.197 0.000 1.122 28 L CA -0.806 54.144 54.840 0.183 0.000 0.804 28 L CB 0.919 43.053 42.059 0.124 0.000 1.150 28 L HN -0.683 7.615 8.230 0.215 0.060 0.457 29 F N -1.129 118.874 119.950 0.089 0.000 2.404 29 F HA 0.380 5.313 4.527 0.353 -0.194 0.339 29 F C 0.363 176.196 175.800 0.055 0.000 1.105 29 F CA -0.218 57.889 58.000 0.179 0.000 1.087 29 F CB 1.571 40.636 39.000 0.107 0.000 1.143 29 F HN -0.134 8.380 8.300 0.357 0.000 0.491 30 Y N 1.302 121.914 120.300 0.520 0.000 2.602 30 Y HA 0.139 4.903 4.550 0.358 0.000 0.342 30 Y C -1.772 174.415 175.900 0.479 0.000 1.029 30 Y CA -1.280 57.130 58.100 0.517 0.000 1.080 30 Y CB 3.922 42.765 38.460 0.639 0.000 1.284 30 Y HN 0.850 9.504 8.280 0.809 0.111 0.485 31 L N 0.491 122.011 121.223 0.494 0.000 2.380 31 L HA 0.208 4.658 4.340 0.183 0.000 0.273 31 L C -0.815 176.136 176.870 0.135 0.000 1.138 31 L CA -0.054 54.937 54.840 0.251 0.000 0.832 31 L CB 1.108 43.271 42.059 0.173 0.000 1.124 31 L HN 0.209 8.736 8.230 0.494 0.000 0.454 32 G N 3.718 112.454 108.800 -0.107 0.000 2.623 32 G HA2 0.556 4.528 3.960 -0.237 0.000 0.290 32 G HA3 0.556 4.042 3.960 -0.791 0.000 0.290 32 G C -2.994 171.755 174.900 -0.251 0.000 1.437 32 G CA 0.280 45.168 45.100 -0.352 0.000 0.798 32 G HN 0.409 8.666 8.290 -0.055 0.000 0.488 33 T N 3.203 117.601 114.554 -0.260 0.000 2.807 33 T HA 0.347 4.749 4.350 -0.133 -0.131 0.279 33 T C -0.140 174.430 174.700 -0.217 0.000 0.993 33 T CA -0.634 61.359 62.100 -0.178 0.000 0.970 33 T CB 2.061 70.858 68.868 -0.119 0.000 0.950 33 T HN 0.157 8.159 8.240 -0.307 0.054 0.441 34 I N 6.922 127.398 120.570 -0.156 0.000 2.668 34 I HA -0.333 3.702 4.170 -0.225 0.000 0.285 34 I C -0.151 175.891 176.117 -0.126 0.000 1.168 34 I CA 2.563 63.771 61.300 -0.154 0.000 1.424 34 I CB -0.802 37.154 38.000 -0.073 0.000 1.377 34 I HN 0.622 8.650 8.210 -0.109 0.116 0.560 35 K N 7.484 127.793 120.400 -0.152 0.000 2.403 35 K HA 0.183 4.472 4.320 -0.053 0.000 0.199 35 K C -0.408 176.182 176.600 -0.017 0.000 1.199 35 K CA 0.304 56.544 56.287 -0.077 0.000 0.924 35 K CB 1.840 34.290 32.500 -0.083 0.000 1.137 35 K HN 0.821 8.835 8.250 -0.217 0.106 0.510 36 K N -1.894 118.474 120.400 -0.054 0.000 2.509 36 K HA 0.260 4.631 4.320 0.085 0.000 0.266 36 K C -2.318 174.347 176.600 0.108 0.000 0.987 36 K CA -1.146 55.163 56.287 0.036 0.000 0.868 36 K CB 4.337 36.867 32.500 0.049 0.000 1.421 36 K HN -0.543 7.620 8.250 -0.145 0.000 0.444 37 I N -0.013 120.730 120.570 0.289 0.000 2.503 37 I HA 0.142 4.707 4.170 0.452 -0.124 0.282 37 I C -1.843 174.568 176.117 0.491 0.000 1.059 37 I CA -0.825 60.716 61.300 0.402 0.000 1.081 37 I CB 2.113 40.273 38.000 0.266 0.000 1.210 37 I HN 0.252 8.628 8.210 0.277 0.000 0.450 38 N N 7.236 126.264 118.700 0.547 0.000 2.426 38 N HA 0.236 5.063 4.740 0.145 0.000 0.257 38 N C -0.219 175.310 175.510 0.031 0.000 1.002 38 N CA -1.591 51.552 53.050 0.156 0.000 0.942 38 N CB 0.873 39.186 38.487 -0.290 0.000 1.112 38 N HN 0.394 9.129 8.380 0.771 0.107 0.499 39 I N 4.201 124.808 120.570 0.062 0.000 2.480 39 I HA -0.304 3.583 4.170 -0.472 0.000 0.251 39 I C 0.645 176.584 176.117 -0.297 0.000 1.124 39 I CA 2.062 63.296 61.300 -0.110 0.000 1.444 39 I CB 0.129 38.235 38.000 0.176 0.000 1.098 39 I HN 0.461 8.740 8.210 0.116 0.000 0.428 40 L N -3.081 118.024 121.223 -0.196 0.000 2.046 40 L HA -0.228 4.015 4.340 -0.162 0.000 0.208 40 L C 1.393 178.099 176.870 -0.273 0.000 1.077 40 L CA 2.647 57.367 54.840 -0.200 0.000 0.747 40 L CB -0.535 41.427 42.059 -0.161 0.000 0.896 40 L HN -0.301 7.938 8.230 -0.132 -0.089 0.432 41 K N -5.246 114.948 120.400 -0.344 0.000 2.374 41 K HA 0.069 4.213 4.320 -0.293 0.000 0.196 41 K C -0.417 175.909 176.600 -0.457 0.000 1.023 41 K CA -0.774 55.296 56.287 -0.361 0.000 1.103 41 K CB 0.913 33.173 32.500 -0.400 0.000 0.848 41 K HN -0.204 8.245 8.250 -0.347 -0.406 0.528 42 Q N -3.763 115.604 119.800 -0.722 0.000 2.468 42 Q HA -0.407 2.501 4.340 -2.464 -0.046 0.289 42 Q C -1.128 174.241 176.000 -1.052 0.000 1.299 42 Q CA 0.855 55.841 55.803 -1.362 0.000 0.838 42 Q CB -2.661 25.565 28.738 -0.854 0.000 1.195 42 Q HN 0.137 7.820 8.270 -0.657 0.194 0.456 43 S N -4.374 111.030 115.700 -0.493 0.000 2.745 43 S HA 1.010 5.691 4.470 0.129 -0.134 0.306 43 S C -1.377 173.576 174.600 0.589 0.000 1.137 43 S CA -2.234 56.041 58.200 0.124 0.000 0.900 43 S CB 4.447 67.770 63.200 0.206 0.000 1.176 43 S HN -0.010 8.043 8.310 -0.429 0.000 0.520 44 C N -1.610 118.033 119.300 0.570 0.000 2.752 44 C HA 0.267 5.096 4.460 0.433 -0.110 0.360 44 C C -1.575 173.259 174.990 -0.261 0.000 1.081 44 C CA -0.988 58.158 59.018 0.215 0.000 1.272 44 C CB 4.081 31.741 27.740 -0.133 0.000 1.754 44 C HN 0.772 9.193 8.230 0.477 0.096 0.483 45 F N 6.405 125.655 119.950 -1.167 0.000 2.494 45 F HA 0.060 3.778 4.527 -1.349 0.000 0.351 45 F C -1.785 173.640 175.800 -0.625 0.000 1.205 45 F CA -0.655 56.577 58.000 -1.279 0.000 1.125 45 F CB -0.346 37.753 39.000 -1.502 0.000 1.268 45 F HN 0.112 7.779 8.300 -0.873 0.109 0.593 46 I N 6.694 126.852 120.570 -0.686 0.000 2.525 46 I HA 0.431 4.514 4.170 -0.494 -0.209 0.301 46 I C -1.313 174.375 176.117 -0.715 0.000 0.992 46 I CA -1.247 59.678 61.300 -0.626 0.000 1.162 46 I CB 3.540 41.172 38.000 -0.613 0.000 1.332 46 I HN -0.322 7.498 8.210 -0.650 0.000 0.458 47 I N 4.382 124.630 120.570 -0.537 0.000 2.328 47 I HA 0.242 4.393 4.170 -0.309 -0.166 0.287 47 I C -0.140 175.829 176.117 -0.247 0.000 1.012 47 I CA -1.034 60.058 61.300 -0.346 0.000 1.195 47 I CB 1.114 38.974 38.000 -0.234 0.000 1.350 47 I HN 0.385 8.221 8.210 -0.445 0.107 0.464 48 F N 8.503 128.431 119.950 -0.036 0.000 2.450 48 F HA 0.149 4.947 4.527 0.086 -0.219 0.339 48 F C 1.767 177.601 175.800 0.056 0.000 1.146 48 F CA -0.044 58.005 58.000 0.083 0.000 1.267 48 F CB 0.574 39.726 39.000 0.253 0.000 1.178 48 F HN 0.526 9.043 8.300 0.361 0.000 0.585 49 E N 0.681 121.032 120.200 0.251 0.000 2.284 49 E HA -0.413 3.993 4.350 0.094 0.000 0.200 49 E C 1.357 178.029 176.600 0.120 0.000 1.008 49 E CA 3.499 59.987 56.400 0.146 0.000 0.829 49 E CB -0.660 29.126 29.700 0.143 0.000 0.744 49 E HN -0.040 8.502 8.360 0.303 0.000 0.491 50 D N -3.169 117.322 120.400 0.151 0.000 2.324 50 D HA -0.050 4.612 4.640 0.037 0.000 0.235 50 D C -0.539 175.801 176.300 0.067 0.000 1.095 50 D CA 0.314 54.353 54.000 0.065 0.000 0.871 50 D CB -0.828 39.957 40.800 -0.025 0.000 0.906 50 D HN 0.135 8.591 8.370 0.252 0.065 0.522 51 S N -3.020 112.731 115.700 0.086 0.000 3.521 51 S HA -0.413 4.080 4.470 0.038 0.000 0.328 51 S C -1.215 173.425 174.600 0.067 0.000 1.165 51 S CA 1.780 60.012 58.200 0.054 0.000 0.941 51 S CB -1.585 61.634 63.200 0.031 0.000 0.951 51 S HN 0.320 8.487 8.310 0.102 0.205 0.539 52 S N 1.034 116.820 115.700 0.143 0.000 2.437 52 S HA 0.085 4.622 4.470 0.111 0.000 0.305 52 S C -1.249 173.449 174.600 0.163 0.000 1.109 52 S CA -0.033 58.276 58.200 0.182 0.000 1.099 52 S CB 1.496 64.858 63.200 0.269 0.000 1.004 52 S HN -0.761 7.634 8.310 0.208 0.039 0.475 53 K N 6.339 126.719 120.400 -0.034 0.000 2.211 53 K HA 0.485 4.656 4.320 -0.561 -0.188 0.275 53 K C -0.471 175.959 176.600 -0.284 0.000 1.024 53 K CA -0.717 55.304 56.287 -0.443 0.000 0.887 53 K CB 1.237 33.293 32.500 -0.739 0.000 1.084 53 K HN 0.411 8.674 8.250 0.022 0.000 0.463 54 S N 3.500 118.961 115.700 -0.398 0.000 2.572 54 S HA 0.285 4.785 4.470 0.050 0.000 0.274 54 S C -1.619 172.911 174.600 -0.116 0.000 1.150 54 S CA 0.001 58.095 58.200 -0.176 0.000 0.944 54 S CB 3.094 65.993 63.200 -0.502 0.000 1.071 54 S HN 0.033 8.001 8.310 -0.570 0.000 0.479 55 W N 5.952 127.328 121.300 0.127 0.000 2.659 55 W HA -0.090 4.856 4.660 0.208 -0.161 0.342 55 W C -0.152 176.352 176.519 -0.024 0.000 1.287 55 W CA 0.570 57.987 57.345 0.121 0.000 1.460 55 W CB -0.340 29.181 29.460 0.101 0.000 1.503 55 W HN 0.298 8.738 8.180 0.433 0.000 0.483 56 V N 3.643 123.632 119.914 0.125 0.000 2.607 56 V HA 0.070 4.199 4.120 0.016 0.000 0.289 56 V C -0.277 175.893 176.094 0.127 0.000 1.053 56 V CA -2.024 60.307 62.300 0.053 0.000 0.996 56 V CB 0.871 32.675 31.823 -0.031 0.000 0.995 56 V HN 0.423 8.635 8.190 0.037 0.000 0.476 57 L N 2.748 124.030 121.223 0.098 0.000 2.397 57 L HA -0.068 4.466 4.340 0.075 -0.149 0.271 57 L C 1.683 178.707 176.870 0.257 0.000 1.148 57 L CA -0.007 54.904 54.840 0.118 0.000 0.825 57 L CB 0.323 42.423 42.059 0.069 0.000 1.117 57 L HN 0.167 8.432 8.230 0.057 0.000 0.456 58 W N 1.467 122.791 121.300 0.041 0.000 2.313 58 W HA -0.317 4.342 4.660 -0.002 0.000 0.293 58 W C 1.110 177.779 176.519 0.250 0.000 1.216 58 W CA 2.115 59.549 57.345 0.147 0.000 1.223 58 W CB -0.833 28.779 29.460 0.254 0.000 1.138 58 W HN 0.828 9.035 8.180 0.223 0.107 0.535 59 K N -6.561 114.070 120.400 0.385 0.000 2.305 59 K HA -0.172 4.329 4.320 0.302 0.000 0.199 59 K C 0.387 177.148 176.600 0.269 0.000 1.047 59 K CA 1.165 57.624 56.287 0.287 0.000 0.976 59 K CB -0.405 32.216 32.500 0.201 0.000 0.765 59 K HN -0.070 8.340 8.250 0.320 0.032 0.474 60 D N -1.269 119.269 120.400 0.230 0.000 2.348 60 D HA 0.083 4.848 4.640 0.209 0.000 0.211 60 D C -0.259 176.195 176.300 0.257 0.000 0.998 60 D CA 0.859 54.963 54.000 0.174 0.000 0.873 60 D CB 1.152 41.974 40.800 0.036 0.000 0.925 60 D HN -0.148 8.178 8.370 0.217 0.174 0.524 61 I N 0.414 121.164 120.570 0.301 0.000 2.291 61 I HA -0.054 4.403 4.170 0.293 -0.111 0.292 61 I C -1.390 174.973 176.117 0.410 0.000 1.064 61 I CA 0.010 61.503 61.300 0.321 0.000 1.269 61 I CB -0.458 37.649 38.000 0.178 0.000 1.418 61 I HN -0.281 7.956 8.210 0.308 0.157 0.485 62 Q N 9.722 129.780 119.800 0.430 0.000 2.294 62 Q HA 0.107 4.557 4.340 0.183 0.000 0.257 62 Q C -0.511 175.576 176.000 0.144 0.000 0.955 62 Q CA -0.516 55.417 55.803 0.217 0.000 0.936 62 Q CB 2.176 30.905 28.738 -0.016 0.000 1.188 62 Q HN 0.777 9.391 8.270 0.572 0.000 0.420 63 T N 3.488 118.089 114.554 0.078 0.000 2.723 63 T HA 0.140 4.530 4.350 0.066 0.000 0.297 63 T C -0.022 174.669 174.700 -0.014 0.000 0.925 63 T CA -1.041 61.072 62.100 0.022 0.000 1.030 63 T CB 0.208 69.028 68.868 -0.080 0.000 0.905 63 T HN 0.376 8.652 8.240 0.059 0.000 0.502 64 G N 3.302 112.099 108.800 -0.004 0.000 2.695 64 G HA2 0.085 4.026 3.960 -0.032 0.000 0.219 64 G HA3 0.085 4.037 3.960 -0.012 0.000 0.219 64 G C -0.926 173.959 174.900 -0.025 0.000 1.295 64 G CA 0.036 45.124 45.100 -0.019 0.000 0.882 64 G HN 0.060 8.360 8.290 0.017 0.000 0.570 65 A N 0.269 123.078 122.820 -0.018 0.000 2.567 65 A HA -0.182 4.125 4.320 -0.020 0.000 0.263 65 A C 0.006 177.570 177.584 -0.033 0.000 1.030 65 A CA 0.321 52.344 52.037 -0.022 0.000 0.833 65 A CB -0.247 18.743 19.000 -0.017 0.000 0.924 65 A HN 0.029 8.174 8.150 -0.009 0.000 0.518 66 T N 0.000 114.534 114.554 -0.033 0.000 3.816 66 T HA 0.000 4.321 4.350 -0.048 0.000 0.228 66 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 66 T CB 0.000 68.848 68.868 -0.034 0.000 0.612 66 T HN 0.000 8.223 8.240 -0.028 0.000 0.658