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 1tvs_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEDRRIPGTA EENLQKSSGG VPGQNTGGQE ARPNYHCQLC FLRSLGIDYL DATA SEQUENCE DASLRKKNKQ RLKAIQQGRQ PQYLL 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 L HA 0.000 4.339 4.340 -0.001 0.000 0.000 1 L C 0.000 176.869 176.870 -0.002 0.000 0.000 1 L CA 0.000 54.839 54.840 -0.001 0.000 0.000 1 L CB 0.000 42.058 42.059 -0.001 0.000 0.000 2 E N 3.577 123.776 120.200 -0.002 0.000 2.035 2 E HA 0.223 4.572 4.350 -0.002 0.000 0.271 2 E C -0.747 175.852 176.600 -0.002 0.000 0.953 2 E CA -0.384 56.015 56.400 -0.002 0.000 0.777 2 E CB 0.089 29.787 29.700 -0.002 0.000 1.104 2 E HN 0.255 8.614 8.360 -0.002 0.000 0.408 3 D N 3.142 123.541 120.400 -0.002 0.000 2.749 3 D HA 0.174 4.813 4.640 -0.002 0.000 0.338 3 D C -0.126 176.172 176.300 -0.002 0.000 1.236 3 D CA 0.102 54.101 54.000 -0.002 0.000 0.845 3 D CB 1.093 41.892 40.800 -0.002 0.000 1.080 3 D HN 0.207 8.576 8.370 -0.002 0.000 0.497 4 R N 0.661 121.160 120.500 -0.003 0.000 4.556 4 R HA 0.064 4.402 4.340 -0.003 0.000 0.197 4 R C 0.107 176.405 176.300 -0.003 0.000 1.791 4 R CA 0.249 56.347 56.100 -0.003 0.000 1.526 4 R CB -1.083 29.215 30.300 -0.004 0.000 1.410 4 R HN 0.032 8.301 8.270 -0.003 0.000 0.826 5 R N -1.713 118.786 120.500 -0.003 0.000 2.509 5 R HA 0.111 4.449 4.340 -0.003 0.000 0.300 5 R C -0.364 175.934 176.300 -0.002 0.000 0.985 5 R CA -0.883 55.215 56.100 -0.003 0.000 1.092 5 R CB 0.514 30.812 30.300 -0.002 0.000 1.237 5 R HN -0.447 7.753 8.270 -0.002 0.068 0.546 6 I N 2.599 123.167 120.570 -0.002 0.000 2.978 6 I HA -0.210 3.960 4.170 -0.002 0.000 0.293 6 I C -1.373 174.743 176.117 -0.002 0.000 1.218 6 I CA -0.592 60.707 61.300 -0.002 0.000 1.393 6 I CB -0.484 37.514 38.000 -0.002 0.000 1.394 6 I HN -0.286 7.859 8.210 -0.003 0.063 0.541 7 P HA -0.062 4.558 4.420 -0.002 -0.201 0.275 7 P C 0.686 177.986 177.300 -0.001 0.000 1.227 7 P CA -0.571 62.528 63.100 -0.001 0.000 0.781 7 P CB 0.127 31.826 31.700 -0.001 0.000 0.906 8 G N 3.295 112.095 108.800 -0.001 0.000 2.143 8 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.248 8 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.248 8 G C -0.504 174.395 174.900 -0.001 0.000 0.991 8 G CA 0.567 45.666 45.100 -0.001 0.000 0.689 8 G HN 0.362 9.051 8.290 -0.001 -0.400 0.522 9 T N -2.695 111.857 114.554 -0.002 0.000 3.676 9 T HA 0.003 4.583 4.350 -0.003 -0.232 0.305 9 T C -0.201 174.496 174.700 -0.004 0.000 0.871 9 T CA 1.577 63.675 62.100 -0.003 0.000 1.057 9 T CB 0.507 69.373 68.868 -0.002 0.000 1.136 9 T HN -0.134 8.309 8.240 -0.003 -0.204 0.560 10 A N 2.383 125.200 122.820 -0.004 0.000 1.854 10 A HA -0.152 4.164 4.320 -0.006 0.000 0.214 10 A C 1.151 178.731 177.584 -0.007 0.000 1.192 10 A CA 3.742 55.776 52.037 -0.005 0.000 0.611 10 A CB -0.532 18.465 19.000 -0.004 0.000 0.832 10 A HN 0.411 8.458 8.150 -0.003 0.102 0.442 11 E N -1.090 119.106 120.200 -0.006 0.000 2.153 11 E HA -0.384 3.962 4.350 -0.008 0.000 0.194 11 E C 2.157 178.752 176.600 -0.009 0.000 0.988 11 E CA 2.605 59.001 56.400 -0.007 0.000 0.811 11 E CB -1.138 28.559 29.700 -0.006 0.000 0.746 11 E HN -0.392 7.965 8.360 -0.005 0.000 0.466 12 E N 0.094 120.290 120.200 -0.008 0.000 2.077 12 E HA -0.319 4.025 4.350 -0.010 0.000 0.193 12 E C 1.304 177.897 176.600 -0.012 0.000 0.989 12 E CA 2.714 59.108 56.400 -0.009 0.000 0.800 12 E CB -0.628 29.068 29.700 -0.006 0.000 0.746 12 E HN 0.062 8.325 8.360 -0.006 0.093 0.452 13 N N -1.964 116.729 118.700 -0.011 0.000 2.192 13 N HA -0.287 4.446 4.740 -0.012 0.000 0.188 13 N C 0.408 175.908 175.510 -0.017 0.000 1.013 13 N CA 2.300 55.343 53.050 -0.012 0.000 0.863 13 N CB 0.299 38.780 38.487 -0.010 0.000 0.990 13 N HN -0.017 8.154 8.380 -0.009 0.203 0.430 14 L N -0.047 121.166 121.223 -0.017 0.000 2.699 14 L HA -0.220 4.108 4.340 -0.020 0.000 0.283 14 L C -0.397 176.456 176.870 -0.029 0.000 1.166 14 L CA 1.484 56.312 54.840 -0.021 0.000 1.043 14 L CB -1.399 40.649 42.059 -0.018 0.000 1.369 14 L HN -0.662 7.527 8.230 -0.014 0.032 0.462 15 Q N 1.836 121.616 119.800 -0.034 0.000 3.505 15 Q HA -0.400 3.910 4.340 -0.050 0.000 0.190 15 Q C -0.903 175.067 176.000 -0.051 0.000 1.642 15 Q CA 1.473 57.246 55.803 -0.049 0.000 0.959 15 Q CB -0.104 28.597 28.738 -0.061 0.000 0.844 15 Q HN 0.096 8.349 8.270 -0.029 0.000 0.983 16 K N -2.147 118.231 120.400 -0.038 0.000 3.071 16 K HA -0.305 4.124 4.320 -0.022 -0.122 0.262 16 K C -0.599 175.977 176.600 -0.040 0.000 0.977 16 K CA 0.875 57.144 56.287 -0.030 0.000 0.721 16 K CB -1.610 30.877 32.500 -0.021 0.000 1.293 16 K HN -0.147 7.979 8.250 -0.032 0.104 0.475 17 S N -1.836 113.829 115.700 -0.060 0.000 2.671 17 S HA -0.017 4.394 4.470 -0.098 0.000 0.272 17 S C -0.278 174.309 174.600 -0.020 0.000 1.174 17 S CA -0.594 57.554 58.200 -0.086 0.000 1.004 17 S CB 1.426 64.526 63.200 -0.165 0.000 1.077 17 S HN -0.393 7.873 8.310 -0.058 0.009 0.553 18 S N 0.259 115.976 115.700 0.028 0.000 2.519 18 S HA 0.177 4.675 4.470 0.046 0.000 0.245 18 S C 0.301 174.943 174.600 0.069 0.000 1.152 18 S CA -0.383 57.862 58.200 0.076 0.000 1.175 18 S CB -0.356 62.931 63.200 0.144 0.000 0.829 18 S HN 0.101 8.422 8.310 0.019 0.000 0.472 19 G N 2.413 111.231 108.800 0.030 0.000 2.498 19 G HA2 -0.240 3.726 3.960 0.009 0.000 0.245 19 G HA3 -0.240 3.738 3.960 0.030 0.000 0.245 19 G C -0.941 173.983 174.900 0.040 0.000 1.204 19 G CA 0.195 45.311 45.100 0.026 0.000 0.933 19 G HN -0.677 7.537 8.290 0.006 0.080 0.574 20 G N -2.007 106.821 108.800 0.047 0.000 2.033 20 G HA2 -0.007 4.016 3.960 0.104 0.000 0.088 20 G HA3 -0.007 3.982 3.960 0.049 0.000 0.088 20 G C -1.447 173.475 174.900 0.037 0.000 0.790 20 G CA -0.279 44.858 45.100 0.061 0.000 1.131 20 G HN -0.046 8.265 8.290 0.036 0.000 0.361 21 V N 1.479 121.407 119.914 0.022 0.000 2.398 21 V HA 0.465 4.591 4.120 0.011 0.000 0.286 21 V C -1.227 174.870 176.094 0.006 0.000 1.026 21 V CA -2.293 60.014 62.300 0.012 0.000 0.868 21 V CB 0.671 32.500 31.823 0.011 0.000 0.982 21 V HN -0.232 7.969 8.190 0.019 0.000 0.443 22 P HA 0.029 4.449 4.420 0.000 0.000 0.221 22 P C -0.219 177.081 177.300 -0.000 0.000 1.155 22 P CA 0.042 63.141 63.100 -0.001 0.000 0.812 22 P CB 0.669 32.365 31.700 -0.007 0.000 0.801 23 G N 0.301 109.101 108.800 -0.000 0.000 2.291 23 G HA2 -0.207 3.754 3.960 0.002 0.000 0.271 23 G HA3 -0.207 3.754 3.960 0.002 0.000 0.271 23 G C -0.259 174.642 174.900 0.002 0.000 1.099 23 G CA 0.405 45.506 45.100 0.001 0.000 0.919 23 G HN 0.489 8.778 8.290 -0.001 0.000 0.496 24 Q N -1.794 118.006 119.800 -0.000 0.000 2.404 24 Q HA 0.059 4.403 4.340 0.006 0.000 0.368 24 Q C -0.753 175.249 176.000 0.004 0.000 0.939 24 Q CA -0.873 54.931 55.803 0.002 0.000 1.099 24 Q CB 0.898 29.634 28.738 -0.003 0.000 1.284 24 Q HN -0.073 8.195 8.270 -0.004 0.000 0.421 25 N N -0.399 118.305 118.700 0.006 0.000 2.441 25 N HA 0.034 4.781 4.740 0.011 0.000 0.257 25 N C 0.805 176.323 175.510 0.012 0.000 1.058 25 N CA 0.985 54.040 53.050 0.008 0.000 0.853 25 N CB 1.157 39.646 38.487 0.004 0.000 1.694 25 N HN 0.068 8.388 8.380 0.006 0.064 0.542 26 T N -1.074 113.486 114.554 0.010 0.000 12.481 26 T HA -0.324 4.032 4.350 0.009 0.000 0.418 26 T C 0.583 175.289 174.700 0.011 0.000 1.450 26 T CA 2.526 64.632 62.100 0.010 0.000 2.393 26 T CB -0.991 67.885 68.868 0.013 0.000 2.837 26 T HN -0.113 8.132 8.240 0.008 0.000 0.792 27 G N 0.667 109.474 108.800 0.013 0.000 2.617 27 G HA2 -0.224 3.743 3.960 0.012 0.000 0.197 27 G HA3 -0.224 3.743 3.960 0.011 0.000 0.197 27 G C -1.641 173.270 174.900 0.017 0.000 1.017 27 G CA -0.210 44.898 45.100 0.013 0.000 0.713 27 G HN 0.218 8.405 8.290 0.015 0.112 0.481 28 G N -1.085 107.727 108.800 0.019 0.000 2.356 28 G HA2 0.010 4.126 3.960 0.029 0.000 0.300 28 G HA3 0.010 3.984 3.960 0.023 0.000 0.300 28 G C -1.366 173.547 174.900 0.021 0.000 1.331 28 G CA 0.128 45.242 45.100 0.024 0.000 0.905 28 G HN -0.226 8.013 8.290 0.017 0.061 0.587 29 Q N -0.783 119.031 119.800 0.023 0.000 2.540 29 Q HA -0.551 3.798 4.340 0.016 0.000 0.186 29 Q C 0.429 176.439 176.000 0.017 0.000 2.876 29 Q CA 2.423 58.236 55.803 0.017 0.000 0.213 29 Q CB -1.175 27.570 28.738 0.012 0.000 0.199 29 Q HN 0.599 8.886 8.270 0.028 0.000 0.403 30 E N -0.334 119.876 120.200 0.017 0.000 2.046 30 E HA -0.095 4.263 4.350 0.014 0.000 0.190 30 E C -0.303 176.312 176.600 0.025 0.000 0.982 30 E CA 1.408 57.818 56.400 0.017 0.000 0.800 30 E CB 0.522 30.231 29.700 0.014 0.000 0.756 30 E HN 0.066 8.372 8.360 0.016 0.064 0.449 31 A N -2.824 120.014 122.820 0.030 0.000 3.988 31 A HA 0.249 4.597 4.320 0.047 0.000 0.178 31 A C -1.482 176.131 177.584 0.048 0.000 0.740 31 A CA -1.028 51.033 52.037 0.040 0.000 0.806 31 A CB 1.329 20.349 19.000 0.032 0.000 1.517 31 A HN -0.715 7.451 8.150 0.026 0.000 0.811 32 R N -3.157 117.371 120.500 0.048 0.000 3.205 32 R HA -0.176 4.190 4.340 0.044 0.000 0.249 32 R C -2.425 173.919 176.300 0.073 0.000 0.937 32 R CA -0.197 55.933 56.100 0.050 0.000 0.641 32 R CB -1.968 28.355 30.300 0.038 0.000 1.114 32 R HN 0.339 8.634 8.270 0.042 0.000 0.451 33 P HA 0.087 4.621 4.420 0.189 0.000 0.282 33 P C -1.581 175.776 177.300 0.095 0.000 1.249 33 P CA -0.443 62.754 63.100 0.161 0.000 0.806 33 P CB 0.522 32.358 31.700 0.226 0.000 0.984 34 N N -0.458 118.312 118.700 0.116 0.000 3.570 34 N HA 0.014 4.656 4.740 -0.163 0.000 0.193 34 N C -1.506 174.039 175.510 0.059 0.000 1.465 34 N CA 0.543 53.581 53.050 -0.020 0.000 0.791 34 N CB 0.815 39.319 38.487 0.028 0.000 1.677 34 N HN -0.218 8.339 8.380 0.295 0.000 0.678 35 Y N 1.733 122.068 120.300 0.057 0.000 2.808 35 Y HA 0.326 4.886 4.550 0.016 0.000 0.244 35 Y C 0.767 176.724 175.900 0.095 0.000 1.033 35 Y CA 0.952 59.058 58.100 0.009 0.000 1.415 35 Y CB -0.443 37.948 38.460 -0.115 0.000 1.420 35 Y HN 0.128 7.822 8.280 -0.977 0.000 0.484 36 H N -0.374 118.675 119.070 -0.034 0.000 2.536 36 H HA 0.190 4.775 4.556 0.049 0.000 0.276 36 H C 0.310 175.589 175.328 -0.082 0.000 1.019 36 H CA -0.534 55.510 56.048 -0.007 0.000 1.159 36 H CB 0.120 29.915 29.762 0.056 0.000 1.373 36 H HN 0.052 8.094 8.280 -0.397 0.000 0.584 37 C N -3.619 115.728 119.300 0.078 0.000 5.189 37 C HA -0.462 4.151 4.460 0.012 -0.146 0.253 37 C C 0.826 175.785 174.990 -0.052 0.000 1.601 37 C CA 1.282 60.299 59.018 -0.002 0.000 1.533 37 C CB -1.234 26.502 27.740 -0.007 0.000 2.164 37 C HN 0.402 8.585 8.230 0.067 0.087 0.604 38 Q N 0.923 120.595 119.800 -0.213 0.000 2.123 38 Q HA -0.274 3.973 4.340 -0.154 0.000 0.199 38 Q C 0.948 177.010 176.000 0.104 0.000 0.966 38 Q CA 3.166 58.840 55.803 -0.216 0.000 0.845 38 Q CB -0.290 28.015 28.738 -0.721 0.000 0.907 38 Q HN 0.110 8.111 8.270 -0.283 0.100 0.439 39 L N -0.913 120.315 121.223 0.008 0.000 2.131 39 L HA -0.193 4.186 4.340 0.064 0.000 0.210 39 L C 2.297 179.190 176.870 0.038 0.000 1.092 39 L CA 2.752 57.597 54.840 0.009 0.000 0.759 39 L CB -1.469 40.512 42.059 -0.131 0.000 0.903 39 L HN 0.161 8.366 8.230 -0.041 0.000 0.435 40 C N -0.734 118.590 119.300 0.039 0.000 2.450 40 C HA -0.351 4.131 4.460 0.037 0.000 0.279 40 C C 1.477 176.525 174.990 0.097 0.000 1.335 40 C CA 3.028 62.078 59.018 0.053 0.000 1.749 40 C CB -0.866 26.898 27.740 0.041 0.000 1.963 40 C HN -0.271 7.882 8.230 0.018 0.088 0.501 41 F N 3.542 123.459 119.950 -0.055 0.000 2.113 41 F HA -0.150 4.357 4.527 -0.033 0.000 0.297 41 F C 1.171 176.960 175.800 -0.017 0.000 1.103 41 F CA 3.032 61.000 58.000 -0.054 0.000 1.248 41 F CB -0.323 38.612 39.000 -0.108 0.000 0.999 41 F HN -0.189 8.119 8.300 0.245 0.139 0.475 42 L N -0.832 120.212 121.223 -0.297 0.000 2.127 42 L HA -0.373 3.545 4.340 -0.703 0.000 0.211 42 L C 2.385 179.273 176.870 0.029 0.000 1.089 42 L CA 3.007 57.682 54.840 -0.276 0.000 0.757 42 L CB -0.717 41.321 42.059 -0.035 0.000 0.899 42 L HN 0.450 8.551 8.230 0.074 0.173 0.434 43 R N -1.254 119.252 120.500 0.010 0.000 2.148 43 R HA -0.245 4.106 4.340 0.017 0.000 0.227 43 R C 0.128 176.430 176.300 0.003 0.000 1.103 43 R CA 2.639 58.748 56.100 0.016 0.000 0.983 43 R CB 0.425 30.736 30.300 0.019 0.000 0.874 43 R HN -0.062 7.988 8.270 0.012 0.228 0.451 44 S N -4.189 111.507 115.700 -0.007 0.000 2.825 44 S HA 0.145 4.613 4.470 -0.003 0.000 0.242 44 S C -0.498 174.094 174.600 -0.012 0.000 0.980 44 S CA -1.110 57.089 58.200 -0.001 0.000 1.107 44 S CB 0.891 64.099 63.200 0.014 0.000 1.172 44 S HN -0.298 7.860 8.310 -0.024 0.137 0.483 45 L N 4.288 125.467 121.223 -0.072 0.000 2.597 45 L HA -0.250 4.023 4.340 -0.111 0.000 0.261 45 L C 0.132 177.011 176.870 0.016 0.000 1.389 45 L CA 0.284 55.047 54.840 -0.128 0.000 1.203 45 L CB -1.817 40.054 42.059 -0.312 0.000 1.401 45 L HN -0.176 8.032 8.230 -0.036 0.000 0.443 46 G N 2.813 111.630 108.800 0.030 0.000 2.200 46 G HA2 -0.415 3.561 3.960 0.027 0.000 0.267 46 G HA3 -0.415 3.565 3.960 0.034 0.000 0.267 46 G C 0.722 175.631 174.900 0.015 0.000 0.993 46 G CA 1.432 46.549 45.100 0.028 0.000 0.701 46 G HN 0.686 8.961 8.290 0.035 0.035 0.524 47 I N -7.513 113.062 120.570 0.008 0.000 3.700 47 I HA -0.602 3.550 4.170 -0.029 0.000 0.171 47 I C 0.186 176.280 176.117 -0.038 0.000 0.373 47 I CA 1.353 62.641 61.300 -0.020 0.000 1.250 47 I CB -2.802 35.184 38.000 -0.023 0.000 1.079 47 I HN 0.148 8.247 8.210 0.014 0.118 0.249 48 D N 1.541 121.934 120.400 -0.012 0.000 2.219 48 D HA -0.224 4.390 4.640 -0.044 0.000 0.205 48 D C 1.244 177.521 176.300 -0.039 0.000 0.970 48 D CA 2.803 56.789 54.000 -0.023 0.000 0.851 48 D CB 0.163 40.965 40.800 0.003 0.000 0.943 48 D HN -0.112 8.148 8.370 0.008 0.114 0.488 49 Y N -0.323 119.929 120.300 -0.080 0.000 2.497 49 Y HA -0.184 4.319 4.550 -0.079 0.000 0.292 49 Y C 0.336 176.176 175.900 -0.100 0.000 1.137 49 Y CA 2.115 60.152 58.100 -0.105 0.000 1.285 49 Y CB 0.088 38.440 38.460 -0.180 0.000 0.991 49 Y HN -0.606 7.707 8.280 0.090 0.021 0.556 50 L N -2.523 118.420 121.223 -0.466 0.000 2.446 50 L HA -0.137 3.803 4.340 -0.747 -0.048 0.219 50 L C 1.547 178.227 176.870 -0.317 0.000 1.116 50 L CA 1.634 56.196 54.840 -0.464 0.000 0.844 50 L CB -1.308 40.604 42.059 -0.245 0.000 0.970 50 L HN -0.077 7.834 8.230 -0.217 0.189 0.457 51 D N -0.065 120.197 120.400 -0.229 0.000 2.144 51 D HA -0.210 4.352 4.640 -0.129 0.000 0.200 51 D C 2.018 178.205 176.300 -0.189 0.000 0.978 51 D CA 3.384 57.291 54.000 -0.155 0.000 0.833 51 D CB 0.156 40.898 40.800 -0.098 0.000 0.961 51 D HN -0.769 7.322 8.370 -0.208 0.153 0.470 52 A N 0.113 122.768 122.820 -0.276 0.000 1.865 52 A HA -0.239 4.012 4.320 -0.114 0.000 0.217 52 A C 2.310 179.702 177.584 -0.320 0.000 1.191 52 A CA 3.026 54.909 52.037 -0.257 0.000 0.623 52 A CB -0.668 18.194 19.000 -0.231 0.000 0.826 52 A HN -0.194 7.703 8.150 -0.317 0.063 0.444 53 S N -1.862 113.489 115.700 -0.582 0.000 2.420 53 S HA -0.257 4.074 4.470 -0.231 0.000 0.237 53 S C 0.216 174.713 174.600 -0.172 0.000 1.023 53 S CA 3.125 61.123 58.200 -0.336 0.000 0.991 53 S CB 0.058 63.046 63.200 -0.355 0.000 0.792 53 S HN 0.284 7.842 8.310 -0.968 0.171 0.488 54 L N -1.911 119.214 121.223 -0.163 0.000 3.168 54 L HA 0.384 4.681 4.340 -0.073 0.000 0.277 54 L C -0.076 176.751 176.870 -0.072 0.000 1.245 54 L CA -1.156 53.627 54.840 -0.094 0.000 1.035 54 L CB -0.581 41.426 42.059 -0.086 0.000 1.399 54 L HN -0.678 7.266 8.230 -0.211 0.159 0.580 55 R N 0.774 121.230 120.500 -0.073 0.000 2.303 55 R HA -0.282 4.030 4.340 -0.047 0.000 0.225 55 R C 1.479 177.763 176.300 -0.027 0.000 1.114 55 R CA 1.730 57.803 56.100 -0.045 0.000 1.007 55 R CB -0.659 29.621 30.300 -0.034 0.000 0.861 55 R HN -0.372 7.732 8.270 -0.093 0.110 0.471 56 K N -1.120 119.266 120.400 -0.024 0.000 2.160 56 K HA -0.276 4.039 4.320 -0.008 0.000 0.206 56 K C 1.571 178.165 176.600 -0.010 0.000 1.047 56 K CA 2.790 59.069 56.287 -0.013 0.000 0.930 56 K CB -0.581 31.912 32.500 -0.011 0.000 0.720 56 K HN -0.235 7.929 8.250 -0.032 0.066 0.450 57 K N -2.387 118.004 120.400 -0.014 0.000 2.211 57 K HA -0.133 4.187 4.320 -0.000 0.000 0.201 57 K C 1.140 177.733 176.600 -0.011 0.000 1.052 57 K CA 1.251 57.532 56.287 -0.008 0.000 0.973 57 K CB 0.107 32.601 32.500 -0.010 0.000 0.766 57 K HN -0.315 7.897 8.250 -0.023 0.024 0.466 58 N N -0.713 117.975 118.700 -0.020 0.000 2.453 58 N HA -0.218 4.511 4.740 -0.019 0.000 0.183 58 N C 0.611 176.114 175.510 -0.012 0.000 1.041 58 N CA 1.651 54.690 53.050 -0.019 0.000 0.900 58 N CB 0.225 38.696 38.487 -0.027 0.000 0.961 58 N HN -0.631 7.645 8.380 -0.026 0.088 0.443 59 K N -0.836 119.559 120.400 -0.008 0.000 2.449 59 K HA -0.066 4.252 4.320 -0.003 0.000 0.237 59 K C -0.378 176.221 176.600 -0.001 0.000 1.265 59 K CA 0.609 56.894 56.287 -0.003 0.000 1.193 59 K CB -2.207 30.292 32.500 -0.002 0.000 1.515 59 K HN -0.546 7.655 8.250 -0.009 0.044 0.259 60 Q N -1.282 118.517 119.800 -0.002 0.000 7.918 60 Q HA -0.185 4.156 4.340 0.001 0.000 0.368 60 Q C 0.759 176.756 176.000 -0.004 0.000 0.943 60 Q CA 1.225 57.028 55.803 0.000 0.000 0.541 60 Q CB 0.230 28.971 28.738 0.005 0.000 0.180 60 Q HN 0.584 8.786 8.270 -0.004 0.065 0.896 61 R N 1.178 121.674 120.500 -0.008 0.000 2.154 61 R HA -0.369 3.962 4.340 -0.015 0.000 0.248 61 R C 1.782 178.074 176.300 -0.013 0.000 1.155 61 R CA 4.148 60.240 56.100 -0.013 0.000 0.979 61 R CB 0.033 30.322 30.300 -0.018 0.000 0.869 61 R HN -0.392 7.738 8.270 -0.008 0.135 0.452 62 L N -3.318 117.899 121.223 -0.009 0.000 2.089 62 L HA -0.299 4.036 4.340 -0.009 0.000 0.213 62 L C 1.560 178.426 176.870 -0.008 0.000 1.079 62 L CA 3.058 57.893 54.840 -0.008 0.000 0.758 62 L CB -0.866 41.190 42.059 -0.005 0.000 0.891 62 L HN -0.461 7.732 8.230 -0.008 0.032 0.433 63 K N -3.875 116.521 120.400 -0.007 0.000 2.308 63 K HA 0.119 4.605 4.320 -0.007 -0.170 0.197 63 K C 2.111 178.705 176.600 -0.010 0.000 1.049 63 K CA 0.653 56.936 56.287 -0.007 0.000 0.991 63 K CB 1.017 33.516 32.500 -0.003 0.000 0.836 63 K HN -0.279 7.952 8.250 -0.006 0.016 0.500 64 A N 0.107 122.919 122.820 -0.012 0.000 2.014 64 A HA -0.115 4.193 4.320 -0.021 0.000 0.218 64 A C 2.460 180.027 177.584 -0.029 0.000 1.163 64 A CA 2.557 54.581 52.037 -0.021 0.000 0.652 64 A CB -0.502 18.486 19.000 -0.021 0.000 0.808 64 A HN -0.558 7.503 8.150 -0.010 0.083 0.449 65 I N -1.016 119.540 120.570 -0.024 0.000 2.361 65 I HA -0.331 3.820 4.170 -0.032 0.000 0.251 65 I C 0.446 176.549 176.117 -0.025 0.000 1.133 65 I CA 2.538 63.822 61.300 -0.026 0.000 1.413 65 I CB 0.523 38.510 38.000 -0.021 0.000 1.073 65 I HN 0.648 8.719 8.210 -0.020 0.127 0.424 66 Q N -3.001 116.787 119.800 -0.020 0.000 2.220 66 Q HA 0.113 4.442 4.340 -0.019 0.000 0.205 66 Q C -0.347 175.642 176.000 -0.019 0.000 0.865 66 Q CA -0.585 55.207 55.803 -0.018 0.000 0.960 66 Q CB 0.022 28.752 28.738 -0.013 0.000 1.097 66 Q HN -0.311 7.928 8.270 -0.018 0.019 0.493 67 Q N 0.926 120.711 119.800 -0.024 0.000 2.335 67 Q HA -0.019 4.310 4.340 -0.018 0.000 0.180 67 Q C 1.209 177.189 176.000 -0.033 0.000 1.101 67 Q CA 0.219 56.007 55.803 -0.025 0.000 1.165 67 Q CB 0.536 29.256 28.738 -0.030 0.000 1.220 67 Q HN -0.469 7.572 8.270 -0.027 0.212 0.626 68 G N -1.392 107.387 108.800 -0.035 0.000 2.598 68 G HA2 -0.173 3.768 3.960 -0.031 0.000 0.215 68 G HA3 -0.173 3.767 3.960 -0.034 0.000 0.215 68 G C -0.737 174.125 174.900 -0.064 0.000 1.131 68 G CA -0.165 44.911 45.100 -0.040 0.000 0.785 68 G HN 0.232 8.504 8.290 -0.030 0.000 0.539 69 R N -1.664 118.784 120.500 -0.088 0.000 2.983 69 R HA -0.331 3.928 4.340 -0.136 0.000 0.272 69 R C -1.088 175.109 176.300 -0.172 0.000 0.926 69 R CA 0.374 56.402 56.100 -0.120 0.000 0.667 69 R CB -1.701 28.549 30.300 -0.083 0.000 1.540 69 R HN 0.195 8.363 8.270 -0.080 0.054 0.467 70 Q N 0.232 119.861 119.800 -0.285 0.000 2.544 70 Q HA 0.235 4.443 4.340 -0.221 0.000 0.194 70 Q C -1.410 174.309 176.000 -0.468 0.000 1.104 70 Q CA -0.614 54.945 55.803 -0.407 0.000 1.131 70 Q CB 0.474 28.834 28.738 -0.630 0.000 1.210 70 Q HN -0.076 8.017 8.270 -0.295 0.000 0.639 71 P HA -0.115 4.239 4.420 -0.110 0.000 0.240 71 P C -0.413 176.801 177.300 -0.143 0.000 1.594 71 P CA 1.015 64.025 63.100 -0.151 0.000 1.184 71 P CB -1.652 30.083 31.700 0.059 0.000 1.915 72 Q N -4.227 115.457 119.800 -0.193 0.000 2.103 72 Q HA -0.558 3.710 4.340 -0.120 0.000 0.178 72 Q C -0.613 175.353 176.000 -0.058 0.000 0.636 72 Q CA 2.834 58.573 55.803 -0.106 0.000 1.501 72 Q CB -2.311 26.409 28.738 -0.030 0.000 1.759 72 Q HN 0.757 8.851 8.270 -0.209 0.050 0.742 73 Y N -4.131 116.163 120.300 -0.010 0.000 2.286 73 Y HA -0.181 4.362 4.550 -0.011 0.000 0.293 73 Y C 1.327 177.221 175.900 -0.011 0.000 1.124 73 Y CA 1.831 59.924 58.100 -0.010 0.000 1.178 73 Y CB -0.733 37.722 38.460 -0.008 0.000 1.010 73 Y HN -0.364 7.671 8.280 -0.186 0.134 0.536 74 L N -1.328 119.663 121.223 -0.387 0.000 2.109 74 L HA -0.047 4.310 4.340 0.029 0.000 0.207 74 L C -0.082 176.727 176.870 -0.102 0.000 1.086 74 L CA 1.925 56.646 54.840 -0.198 0.000 0.760 74 L CB 0.480 42.308 42.059 -0.385 0.000 0.910 74 L HN -0.366 7.218 8.230 -1.049 0.016 0.437 75 L N 0.000 121.147 121.223 -0.127 0.000 2.949 75 L HA 0.000 4.296 4.340 -0.073 0.000 0.249 75 L CA 0.000 54.795 54.840 -0.075 0.000 0.813 75 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 75 L HN 0.000 8.114 8.230 -0.193 0.000 0.502