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 1hry_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRVKRPMNAF IVWSRDQRRK MALENPRMRN SEISKQLGYQ WKMLTEAEKW DATA SEQUENCE PFFQEAQKLQ AMHREKYPNY KYR 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 3 D HA 0.000 4.742 4.640 0.170 0.000 0.000 3 D C 0.000 176.339 176.300 0.066 0.000 0.000 3 D CA 0.000 54.059 54.000 0.099 0.000 0.000 3 D CB 0.000 40.826 40.800 0.043 0.000 0.000 4 R N 1.938 122.429 120.500 -0.015 0.000 2.389 4 R HA 0.053 4.360 4.340 -0.054 0.000 0.295 4 R C -0.042 176.121 176.300 -0.228 0.000 1.075 4 R CA 0.017 56.072 56.100 -0.075 0.000 1.005 4 R CB 0.403 30.685 30.300 -0.030 0.000 0.987 4 R HN 0.006 8.271 8.270 -0.009 0.000 0.452 5 V N 4.051 123.741 119.914 -0.374 0.000 2.904 5 V HA 0.070 3.815 4.120 -0.626 0.000 0.305 5 V C 0.021 175.883 176.094 -0.387 0.000 1.067 5 V CA -1.504 60.436 62.300 -0.600 0.000 1.044 5 V CB 1.418 32.651 31.823 -0.984 0.000 1.050 5 V HN 0.179 8.159 8.190 -0.350 0.000 0.475 6 K N 4.502 124.680 120.400 -0.371 0.000 2.258 6 K HA 0.111 4.331 4.320 -0.167 0.000 0.264 6 K C -1.079 175.401 176.600 -0.200 0.000 1.007 6 K CA 0.079 56.227 56.287 -0.231 0.000 0.941 6 K CB 0.583 32.950 32.500 -0.221 0.000 0.966 6 K HN 0.140 8.118 8.250 -0.455 0.000 0.480 7 R N 1.038 121.472 120.500 -0.111 0.000 2.515 7 R HA 0.312 4.637 4.340 -0.026 0.000 0.291 7 R C -2.551 173.740 176.300 -0.015 0.000 1.046 7 R CA -2.672 53.408 56.100 -0.033 0.000 0.914 7 R CB -0.486 29.836 30.300 0.038 0.000 1.191 7 R HN 0.082 8.296 8.270 -0.094 0.000 0.435 8 P HA 0.096 4.515 4.420 -0.003 0.000 0.288 8 P C -0.621 176.682 177.300 0.006 0.000 1.291 8 P CA -0.704 62.413 63.100 0.028 0.000 0.766 8 P CB 0.578 32.344 31.700 0.110 0.000 1.242 9 M N -1.135 118.452 119.600 -0.021 0.000 2.252 9 M HA -0.066 4.398 4.480 -0.027 0.000 0.333 9 M C -0.767 175.496 176.300 -0.061 0.000 1.111 9 M CA 0.206 55.477 55.300 -0.048 0.000 1.140 9 M CB -0.256 32.288 32.600 -0.092 0.000 1.538 9 M HN -0.102 8.174 8.290 -0.023 0.000 0.448 10 N N 0.909 119.583 118.700 -0.043 0.000 2.518 10 N HA 0.088 4.797 4.740 -0.053 0.000 0.283 10 N C 0.606 176.023 175.510 -0.154 0.000 1.119 10 N CA -0.567 52.455 53.050 -0.046 0.000 0.983 10 N CB 1.487 40.000 38.487 0.043 0.000 1.139 10 N HN -0.144 8.228 8.380 -0.013 0.000 0.465 11 A N 2.993 125.669 122.820 -0.239 0.000 2.104 11 A HA -0.348 3.629 4.320 -0.572 0.000 0.223 11 A C 1.548 178.773 177.584 -0.599 0.000 1.164 11 A CA 2.583 54.323 52.037 -0.495 0.000 0.659 11 A CB -0.380 18.287 19.000 -0.555 0.000 0.808 11 A HN 0.753 8.792 8.150 -0.184 0.000 0.465 12 F N -0.892 118.841 119.950 -0.361 0.000 2.118 12 F HA -0.218 4.256 4.527 -0.088 0.000 0.293 12 F C 1.014 176.815 175.800 0.002 0.000 1.102 12 F CA 2.567 60.501 58.000 -0.109 0.000 1.247 12 F CB 0.190 39.213 39.000 0.039 0.000 1.017 12 F HN -0.402 7.842 8.300 0.007 0.061 0.475 13 I N -0.637 119.858 120.570 -0.126 0.000 2.454 13 I HA -0.468 3.490 4.170 -0.353 0.000 0.254 13 I C 1.532 177.473 176.117 -0.294 0.000 1.156 13 I CA 3.290 64.464 61.300 -0.211 0.000 1.433 13 I CB -0.279 37.709 38.000 -0.019 0.000 1.082 13 I HN -0.849 7.435 8.210 0.124 0.000 0.432 14 V N -0.064 119.598 119.914 -0.420 0.000 2.252 14 V HA -0.498 3.369 4.120 -0.423 0.000 0.249 14 V C 1.633 177.395 176.094 -0.554 0.000 1.056 14 V CA 4.734 66.680 62.300 -0.590 0.000 1.022 14 V CB -1.089 30.148 31.823 -0.976 0.000 0.641 14 V HN 0.270 8.098 8.190 -0.414 0.113 0.445 15 W N -2.100 118.892 121.300 -0.515 0.000 2.315 15 W HA -0.368 4.114 4.660 -0.297 0.000 0.323 15 W C 2.752 179.138 176.519 -0.222 0.000 1.233 15 W CA 2.582 59.752 57.345 -0.292 0.000 1.267 15 W CB -1.145 28.293 29.460 -0.038 0.000 1.160 15 W HN -0.722 7.030 8.180 -0.713 0.000 0.474 16 S N -1.659 114.022 115.700 -0.033 0.000 2.393 16 S HA -0.428 4.026 4.470 -0.026 0.000 0.235 16 S C 2.609 177.181 174.600 -0.048 0.000 1.061 16 S CA 3.575 61.736 58.200 -0.066 0.000 1.129 16 S CB -0.332 62.792 63.200 -0.127 0.000 1.011 16 S HN -0.729 7.447 8.310 -0.146 0.046 0.436 17 R N -0.528 119.918 120.500 -0.091 0.000 2.196 17 R HA -0.376 3.929 4.340 -0.057 0.000 0.227 17 R C 2.519 178.794 176.300 -0.043 0.000 1.108 17 R CA 2.796 58.850 56.100 -0.076 0.000 0.884 17 R CB -0.937 29.290 30.300 -0.121 0.000 0.839 17 R HN -0.020 8.167 8.270 -0.137 0.000 0.431 18 D N -1.253 119.119 120.400 -0.046 0.000 2.110 18 D HA -0.108 4.533 4.640 0.002 0.000 0.202 18 D C 2.414 178.743 176.300 0.049 0.000 0.975 18 D CA 2.689 56.692 54.000 0.005 0.000 0.839 18 D CB -0.208 40.600 40.800 0.012 0.000 0.996 18 D HN -0.655 7.657 8.370 -0.097 0.000 0.464 19 Q N 0.196 120.054 119.800 0.097 0.000 2.045 19 Q HA -0.354 4.060 4.340 0.123 0.000 0.206 19 Q C 2.175 178.206 176.000 0.052 0.000 0.991 19 Q CA 2.852 58.725 55.803 0.116 0.000 0.851 19 Q CB -0.234 28.615 28.738 0.185 0.000 0.911 19 Q HN 0.133 8.393 8.270 0.109 0.075 0.418 20 R N -1.756 118.765 120.500 0.035 0.000 2.105 20 R HA -0.380 3.961 4.340 0.003 0.000 0.239 20 R C 2.042 178.348 176.300 0.009 0.000 1.135 20 R CA 3.051 59.158 56.100 0.011 0.000 0.967 20 R CB -0.173 30.129 30.300 0.003 0.000 0.861 20 R HN -0.556 7.739 8.270 0.042 0.000 0.442 21 R N -1.620 118.887 120.500 0.011 0.000 2.139 21 R HA -0.321 4.021 4.340 0.005 0.000 0.243 21 R C 1.718 178.025 176.300 0.012 0.000 1.145 21 R CA 2.739 58.845 56.100 0.009 0.000 0.976 21 R CB -0.786 29.520 30.300 0.010 0.000 0.866 21 R HN -0.456 7.725 8.270 0.013 0.097 0.449 22 K N -1.457 118.954 120.400 0.019 0.000 2.026 22 K HA -0.307 4.024 4.320 0.018 0.000 0.208 22 K C 2.113 178.717 176.600 0.006 0.000 1.048 22 K CA 3.053 59.351 56.287 0.017 0.000 0.929 22 K CB -0.324 32.192 32.500 0.027 0.000 0.713 22 K HN -0.430 7.713 8.250 0.027 0.123 0.439 23 M N -1.245 118.355 119.600 -0.000 0.000 2.279 23 M HA -0.288 4.184 4.480 -0.014 0.000 0.264 23 M C 1.749 178.045 176.300 -0.007 0.000 1.062 23 M CA 2.135 57.429 55.300 -0.010 0.000 1.099 23 M CB -0.256 32.334 32.600 -0.017 0.000 1.394 23 M HN -0.762 7.450 8.290 0.003 0.079 0.426 24 A N -1.866 120.953 122.820 -0.002 0.000 2.014 24 A HA -0.158 4.160 4.320 -0.003 0.000 0.218 24 A C 1.477 179.060 177.584 -0.001 0.000 1.163 24 A CA 2.124 54.160 52.037 -0.002 0.000 0.652 24 A CB -0.629 18.372 19.000 0.000 0.000 0.808 24 A HN 0.096 8.122 8.150 0.000 0.124 0.449 25 L N -1.396 119.828 121.223 0.001 0.000 1.973 25 L HA -0.338 4.003 4.340 0.002 0.000 0.208 25 L C 2.421 179.290 176.870 -0.001 0.000 1.073 25 L CA 2.755 57.595 54.840 0.001 0.000 0.746 25 L CB 0.188 42.250 42.059 0.005 0.000 0.891 25 L HN -0.413 7.693 8.230 0.002 0.126 0.433 26 E N -3.350 116.849 120.200 -0.003 0.000 2.299 26 E HA -0.120 4.228 4.350 -0.005 0.000 0.193 26 E C 0.119 176.714 176.600 -0.009 0.000 0.998 26 E CA 1.521 57.918 56.400 -0.006 0.000 0.851 26 E CB 0.699 30.394 29.700 -0.008 0.000 0.795 26 E HN -0.421 7.937 8.360 -0.002 0.000 0.492 27 N N -2.748 115.946 118.700 -0.010 0.000 2.672 27 N HA 0.319 5.052 4.740 -0.012 0.000 0.295 27 N C -1.688 173.817 175.510 -0.009 0.000 1.924 27 N CA -1.543 51.500 53.050 -0.012 0.000 0.851 27 N CB 0.528 39.005 38.487 -0.017 0.000 1.281 27 N HN -0.560 7.783 8.380 -0.008 0.032 0.494 28 P HA -0.032 4.393 4.420 -0.003 -0.006 0.239 28 P C -0.607 176.691 177.300 -0.004 0.000 1.184 28 P CA 0.703 63.801 63.100 -0.004 0.000 0.760 28 P CB 0.408 32.106 31.700 -0.003 0.000 0.884 29 R N -0.772 119.724 120.500 -0.006 0.000 2.868 29 R HA 0.271 4.609 4.340 -0.004 0.000 0.289 29 R C -1.456 174.840 176.300 -0.007 0.000 1.443 29 R CA -1.575 54.522 56.100 -0.005 0.000 1.651 29 R CB -0.362 29.935 30.300 -0.006 0.000 1.242 29 R HN -0.089 8.087 8.270 -0.007 0.090 0.621 30 M N 1.107 120.703 119.600 -0.007 0.000 2.162 30 M HA 0.141 4.614 4.480 -0.012 0.000 0.356 30 M C 1.087 177.384 176.300 -0.006 0.000 1.303 30 M CA -1.689 53.606 55.300 -0.009 0.000 1.116 30 M CB -0.957 31.638 32.600 -0.009 0.000 1.632 30 M HN -0.082 8.205 8.290 -0.005 0.000 0.469 31 R N 4.522 125.018 120.500 -0.007 0.000 2.092 31 R HA -0.202 4.136 4.340 -0.004 0.000 0.226 31 R C -0.026 176.272 176.300 -0.003 0.000 1.140 31 R CA 1.218 57.315 56.100 -0.005 0.000 0.910 31 R CB -0.389 29.907 30.300 -0.007 0.000 0.822 31 R HN 0.648 8.912 8.270 -0.010 0.000 0.433 32 N N -1.587 117.110 118.700 -0.005 0.000 2.443 32 N HA 0.077 4.817 4.740 0.001 0.000 0.294 32 N C 0.079 175.589 175.510 0.001 0.000 1.289 32 N CA -0.401 52.648 53.050 -0.002 0.000 0.966 32 N CB 0.575 39.060 38.487 -0.004 0.000 1.122 32 N HN -0.076 8.300 8.380 -0.008 0.000 0.569 33 S N 1.077 116.780 115.700 0.005 0.000 3.812 33 S HA 0.048 4.526 4.470 0.013 0.000 0.195 33 S C -0.392 174.211 174.600 0.005 0.000 1.460 33 S CA 0.528 58.735 58.200 0.011 0.000 1.052 33 S CB -1.391 61.822 63.200 0.021 0.000 1.385 33 S HN 0.391 8.704 8.310 0.005 0.000 0.490 34 E N 3.202 123.398 120.200 -0.007 0.000 2.086 34 E HA -0.220 4.119 4.350 -0.019 0.000 0.190 34 E C 1.209 177.792 176.600 -0.027 0.000 0.975 34 E CA 2.417 58.805 56.400 -0.020 0.000 0.813 34 E CB -0.004 29.678 29.700 -0.030 0.000 0.768 34 E HN -0.535 7.755 8.360 -0.007 0.066 0.457 35 I N -1.078 119.479 120.570 -0.022 0.000 2.597 35 I HA -0.347 3.791 4.170 -0.054 0.000 0.262 35 I C 0.755 176.861 176.117 -0.018 0.000 1.194 35 I CA 2.397 63.679 61.300 -0.030 0.000 1.437 35 I CB -0.690 37.301 38.000 -0.014 0.000 1.096 35 I HN 0.403 8.604 8.210 -0.016 0.000 0.451 36 S N 1.085 116.792 115.700 0.011 0.000 2.327 36 S HA -0.227 4.306 4.470 0.105 0.000 0.213 36 S C 1.666 176.274 174.600 0.014 0.000 1.032 36 S CA 3.702 61.934 58.200 0.054 0.000 0.960 36 S CB 0.058 63.299 63.200 0.068 0.000 0.900 36 S HN -0.723 7.399 8.310 0.008 0.193 0.469 37 K N 1.171 121.568 120.400 -0.006 0.000 2.211 37 K HA -0.236 4.079 4.320 -0.007 0.000 0.203 37 K C 2.789 179.347 176.600 -0.070 0.000 1.050 37 K CA 2.449 58.722 56.287 -0.023 0.000 0.945 37 K CB -0.609 31.883 32.500 -0.014 0.000 0.732 37 K HN -0.656 7.593 8.250 -0.001 0.000 0.451 38 Q N -1.048 118.696 119.800 -0.093 0.000 2.046 38 Q HA -0.250 4.028 4.340 -0.103 0.000 0.200 38 Q C 2.345 178.197 176.000 -0.247 0.000 0.975 38 Q CA 2.827 58.551 55.803 -0.131 0.000 0.836 38 Q CB -0.043 28.619 28.738 -0.126 0.000 0.896 38 Q HN 0.173 8.371 8.270 -0.071 0.030 0.428 39 L N -1.307 119.697 121.223 -0.365 0.000 2.127 39 L HA -0.358 3.412 4.340 -0.950 0.000 0.211 39 L C 1.919 177.990 176.870 -1.331 0.000 1.089 39 L CA 2.511 56.817 54.840 -0.890 0.000 0.757 39 L CB -0.467 41.205 42.059 -0.645 0.000 0.899 39 L HN -0.680 7.412 8.230 -0.230 0.000 0.434 40 G N -2.419 105.986 108.800 -0.659 0.000 2.469 40 G HA2 -0.431 3.253 3.960 -0.460 0.000 0.219 40 G HA3 -0.431 3.453 3.960 -0.128 0.000 0.219 40 G C 0.396 175.118 174.900 -0.298 0.000 1.150 40 G CA 2.226 47.078 45.100 -0.413 0.000 0.763 40 G HN -0.415 7.562 8.290 -0.352 0.101 0.561 41 Y N 1.454 121.558 120.300 -0.327 0.000 2.181 41 Y HA -0.481 4.003 4.550 -0.110 0.000 0.288 41 Y C 1.885 177.659 175.900 -0.211 0.000 1.146 41 Y CA 3.331 61.313 58.100 -0.198 0.000 1.164 41 Y CB 0.064 38.423 38.460 -0.168 0.000 0.982 41 Y HN -0.583 7.523 8.280 -0.110 0.107 0.515 42 Q N -1.433 118.135 119.800 -0.386 0.000 2.170 42 Q HA -0.354 3.818 4.340 -0.281 0.000 0.203 42 Q C 2.774 178.754 176.000 -0.034 0.000 0.976 42 Q CA 3.370 58.962 55.803 -0.353 0.000 0.858 42 Q CB -0.605 27.783 28.738 -0.583 0.000 0.907 42 Q HN -0.665 7.243 8.270 -0.432 0.103 0.433 43 W N -0.444 120.734 121.300 -0.204 0.000 2.358 43 W HA -0.368 4.200 4.660 -0.155 0.000 0.303 43 W C 1.770 178.210 176.519 -0.132 0.000 1.208 43 W CA 1.017 58.280 57.345 -0.137 0.000 1.274 43 W CB -0.016 29.425 29.460 -0.031 0.000 1.138 43 W HN -0.068 7.715 8.180 -0.476 0.111 0.515 44 K N -3.909 116.518 120.400 0.046 0.000 2.442 44 K HA -0.236 4.094 4.320 0.018 0.000 0.198 44 K C 0.072 176.592 176.600 -0.133 0.000 1.042 44 K CA 1.729 57.981 56.287 -0.057 0.000 0.958 44 K CB -0.099 32.326 32.500 -0.124 0.000 0.766 44 K HN -0.737 7.497 8.250 -0.027 0.000 0.474 45 M N -1.985 117.506 119.600 -0.181 0.000 2.542 45 M HA 0.054 4.478 4.480 -0.092 0.000 0.273 45 M C -1.626 174.643 176.300 -0.051 0.000 1.296 45 M CA -1.004 54.202 55.300 -0.157 0.000 0.631 45 M CB 1.345 33.765 32.600 -0.300 0.000 1.747 45 M HN -0.555 7.414 8.290 -0.168 0.221 0.378 46 L N 2.950 124.196 121.223 0.038 0.000 2.499 46 L HA -0.047 4.458 4.340 0.145 -0.078 0.273 46 L C 0.418 177.336 176.870 0.080 0.000 1.195 46 L CA 0.059 54.960 54.840 0.102 0.000 0.882 46 L CB 0.456 42.590 42.059 0.126 0.000 1.133 46 L HN 0.068 8.321 8.230 0.038 0.000 0.483 47 T N 0.420 115.041 114.554 0.111 0.000 2.737 47 T HA 0.063 4.458 4.350 0.074 0.000 0.296 47 T C 0.853 175.631 174.700 0.131 0.000 0.922 47 T CA -0.629 61.536 62.100 0.109 0.000 1.079 47 T CB 0.512 69.453 68.868 0.122 0.000 0.892 47 T HN 0.020 8.338 8.240 0.130 0.000 0.514 48 E N 6.926 127.176 120.200 0.084 0.000 2.209 48 E HA -0.397 3.979 4.350 0.044 0.000 0.196 48 E C 1.362 178.041 176.600 0.132 0.000 0.993 48 E CA 2.793 59.237 56.400 0.072 0.000 0.819 48 E CB -0.496 29.224 29.700 0.032 0.000 0.745 48 E HN 0.753 9.150 8.360 0.061 0.000 0.477 49 A N -1.512 121.394 122.820 0.144 0.000 2.076 49 A HA -0.159 4.270 4.320 0.182 0.000 0.220 49 A C 1.309 179.026 177.584 0.223 0.000 1.160 49 A CA 2.337 54.479 52.037 0.174 0.000 0.653 49 A CB -0.693 18.395 19.000 0.146 0.000 0.801 49 A HN -0.025 8.167 8.150 0.121 0.031 0.455 50 E N -3.824 116.540 120.200 0.274 0.000 2.389 50 E HA 0.113 4.714 4.350 0.419 0.000 0.199 50 E C 1.510 178.300 176.600 0.317 0.000 0.978 50 E CA 1.162 57.826 56.400 0.440 0.000 0.912 50 E CB 0.343 30.424 29.700 0.636 0.000 0.907 50 E HN -0.358 7.998 8.360 0.250 0.155 0.494 51 K N 0.745 121.238 120.400 0.155 0.000 1.968 51 K HA -0.229 3.956 4.320 -0.225 0.000 0.215 51 K C 1.575 178.014 176.600 -0.267 0.000 1.040 51 K CA 3.048 59.209 56.287 -0.210 0.000 0.959 51 K CB -0.113 32.192 32.500 -0.326 0.000 0.740 51 K HN -0.674 7.589 8.250 0.191 0.102 0.443 52 W N -0.937 120.202 121.300 -0.268 0.000 2.280 52 W HA -0.305 4.241 4.660 -0.191 0.000 0.332 52 W C -1.571 174.886 176.519 -0.104 0.000 1.300 52 W CA 4.353 61.597 57.345 -0.168 0.000 1.274 52 W CB -2.557 26.843 29.460 -0.100 0.000 1.141 52 W HN -0.424 7.803 8.180 0.078 0.000 0.474 53 P HA -0.413 3.523 4.420 -0.805 0.000 0.206 53 P C 1.541 178.656 177.300 -0.308 0.000 1.142 53 P CA 2.581 65.414 63.100 -0.445 0.000 0.946 53 P CB -0.604 31.045 31.700 -0.084 0.000 0.777 54 F N -4.389 115.518 119.950 -0.070 0.000 2.661 54 F HA -0.015 4.423 4.527 -0.149 0.000 0.298 54 F C 1.524 177.265 175.800 -0.099 0.000 1.137 54 F CA 0.582 58.517 58.000 -0.109 0.000 1.454 54 F CB -0.859 38.056 39.000 -0.141 0.000 1.103 54 F HN -0.898 7.361 8.300 -0.069 0.000 0.577 55 F N 1.656 121.190 119.950 -0.693 0.000 2.171 55 F HA -0.485 3.909 4.527 -0.221 0.000 0.300 55 F C 2.063 177.763 175.800 -0.167 0.000 1.090 55 F CA 4.807 62.588 58.000 -0.364 0.000 1.293 55 F CB -0.624 38.161 39.000 -0.359 0.000 1.013 55 F HN -0.134 7.825 8.300 -0.512 0.033 0.486 56 Q N -2.325 117.464 119.800 -0.018 0.000 2.077 56 Q HA -0.502 3.861 4.340 0.038 0.000 0.206 56 Q C 1.937 177.916 176.000 -0.034 0.000 0.989 56 Q CA 3.697 59.485 55.803 -0.024 0.000 0.853 56 Q CB -0.485 28.190 28.738 -0.106 0.000 0.907 56 Q HN -0.576 7.626 8.270 -0.114 0.000 0.418 57 E N -0.653 119.516 120.200 -0.052 0.000 2.028 57 E HA -0.308 4.014 4.350 -0.047 0.000 0.191 57 E C 2.044 178.612 176.600 -0.053 0.000 0.988 57 E CA 2.476 58.849 56.400 -0.046 0.000 0.799 57 E CB -0.091 29.586 29.700 -0.037 0.000 0.755 57 E HN -0.416 7.903 8.360 -0.068 0.000 0.447 58 A N -0.880 121.903 122.820 -0.062 0.000 2.093 58 A HA -0.448 3.810 4.320 -0.103 0.000 0.222 58 A C 2.339 179.867 177.584 -0.094 0.000 1.162 58 A CA 2.972 54.943 52.037 -0.110 0.000 0.655 58 A CB -0.910 17.963 19.000 -0.211 0.000 0.805 58 A HN -0.251 7.879 8.150 -0.034 0.000 0.461 59 Q N -2.068 117.697 119.800 -0.058 0.000 1.990 59 Q HA -0.333 3.992 4.340 -0.026 0.000 0.200 59 Q C 2.521 178.491 176.000 -0.050 0.000 0.980 59 Q CA 3.329 59.114 55.803 -0.031 0.000 0.832 59 Q CB -0.315 28.426 28.738 0.006 0.000 0.897 59 Q HN -0.283 7.801 8.270 -0.045 0.159 0.427 60 K N -0.123 120.243 120.400 -0.057 0.000 2.097 60 K HA -0.232 4.045 4.320 -0.072 0.000 0.205 60 K C 2.428 178.941 176.600 -0.145 0.000 1.050 60 K CA 2.706 58.944 56.287 -0.082 0.000 0.938 60 K CB -0.835 31.625 32.500 -0.067 0.000 0.718 60 K HN -0.633 7.589 8.250 -0.047 0.000 0.442 61 L N -0.752 120.384 121.223 -0.144 0.000 1.978 61 L HA -0.407 3.750 4.340 -0.305 0.000 0.218 61 L C 2.011 178.703 176.870 -0.296 0.000 1.075 61 L CA 3.632 58.341 54.840 -0.220 0.000 0.767 61 L CB -1.166 40.839 42.059 -0.091 0.000 0.890 61 L HN -0.458 7.710 8.230 -0.103 0.000 0.434 62 Q N -2.458 117.261 119.800 -0.135 0.000 2.020 62 Q HA -0.451 3.882 4.340 -0.011 0.000 0.202 62 Q C 2.673 178.623 176.000 -0.083 0.000 0.982 62 Q CA 3.170 58.933 55.803 -0.066 0.000 0.838 62 Q CB -0.046 28.675 28.738 -0.028 0.000 0.899 62 Q HN -0.773 7.435 8.270 -0.103 0.000 0.423 63 A N -0.455 122.312 122.820 -0.088 0.000 1.892 63 A HA -0.385 3.919 4.320 -0.028 0.000 0.218 63 A C 2.315 179.847 177.584 -0.086 0.000 1.188 63 A CA 3.181 55.180 52.037 -0.063 0.000 0.631 63 A CB -0.858 18.108 19.000 -0.057 0.000 0.822 63 A HN -0.375 7.723 8.150 -0.085 0.000 0.447 64 M N -2.264 117.226 119.600 -0.183 0.000 2.091 64 M HA -0.552 3.876 4.480 -0.086 0.000 0.259 64 M C 2.508 178.777 176.300 -0.052 0.000 1.076 64 M CA 4.402 59.602 55.300 -0.167 0.000 1.111 64 M CB -0.063 32.366 32.600 -0.284 0.000 1.291 64 M HN -0.080 8.065 8.290 -0.242 0.000 0.417 65 H N -2.280 116.820 119.070 0.050 0.000 2.422 65 H HA -0.385 4.253 4.556 0.137 0.000 0.298 65 H C 2.839 178.266 175.328 0.164 0.000 1.098 65 H CA 2.461 58.581 56.048 0.121 0.000 1.315 65 H CB -0.272 29.553 29.762 0.105 0.000 1.382 65 H HN -0.672 7.077 8.280 -0.885 0.000 0.523 66 R N -2.010 118.600 120.500 0.183 0.000 2.073 66 R HA -0.311 4.149 4.340 0.200 0.000 0.234 66 R C 2.721 179.085 176.300 0.107 0.000 1.134 66 R CA 2.575 58.764 56.100 0.149 0.000 0.952 66 R CB -0.562 29.785 30.300 0.078 0.000 0.850 66 R HN 0.249 8.557 8.270 0.090 0.016 0.433 67 E N -1.887 118.341 120.200 0.047 0.000 2.409 67 E HA -0.148 4.207 4.350 0.009 0.000 0.198 67 E C 1.070 177.636 176.600 -0.057 0.000 1.024 67 E CA 1.960 58.361 56.400 0.000 0.000 0.861 67 E CB -0.679 29.011 29.700 -0.015 0.000 0.788 67 E HN -0.481 7.900 8.360 0.034 0.000 0.521 68 K N -2.974 117.370 120.400 -0.094 0.000 2.314 68 K HA -0.098 4.025 4.320 -0.328 0.000 0.198 68 K C 0.093 176.258 176.600 -0.725 0.000 1.045 68 K CA 1.196 57.237 56.287 -0.411 0.000 0.988 68 K CB 1.070 33.262 32.500 -0.513 0.000 0.783 68 K HN -0.613 7.462 8.250 0.021 0.188 0.484 69 Y N -1.791 118.517 120.300 0.013 0.000 2.517 69 Y HA 0.234 4.800 4.550 0.027 0.000 0.330 69 Y C -1.867 174.072 175.900 0.066 0.000 0.917 69 Y CA -3.164 54.953 58.100 0.028 0.000 1.131 69 Y CB -0.742 37.711 38.460 -0.011 0.000 1.175 69 Y HN -0.586 7.594 8.280 0.084 0.150 0.620 70 P HA -0.137 4.338 4.420 0.092 0.000 0.208 70 P C -0.407 176.961 177.300 0.114 0.000 1.189 70 P CA 1.529 64.686 63.100 0.095 0.000 0.931 70 P CB 0.404 32.132 31.700 0.046 0.000 0.783 71 N N -3.055 115.710 118.700 0.108 0.000 2.467 71 N HA -0.087 4.690 4.740 0.061 0.000 0.184 71 N C -1.070 174.500 175.510 0.099 0.000 1.106 71 N CA 0.108 53.207 53.050 0.082 0.000 0.892 71 N CB 0.128 38.647 38.487 0.053 0.000 0.969 71 N HN -0.197 8.241 8.380 0.097 0.000 0.454 72 Y N 0.775 121.113 120.300 0.063 0.000 2.496 72 Y HA -0.204 4.360 4.550 0.023 0.000 0.334 72 Y C -1.055 174.831 175.900 -0.024 0.000 1.080 72 Y CA 0.664 58.788 58.100 0.040 0.000 1.355 72 Y CB -0.185 38.346 38.460 0.117 0.000 1.193 72 Y HN -0.454 7.971 8.280 0.317 0.045 0.523 73 K N 5.351 125.595 120.400 -0.259 0.000 2.352 73 K HA 0.251 4.556 4.320 -0.024 0.000 0.240 73 K C -0.721 175.757 176.600 -0.203 0.000 1.017 73 K CA -1.572 54.645 56.287 -0.117 0.000 0.851 73 K CB 1.756 34.232 32.500 -0.040 0.000 1.261 73 K HN 0.170 8.091 8.250 -0.548 0.000 0.451 74 Y N -0.006 120.283 120.300 -0.019 0.000 2.469 74 Y HA -0.204 4.365 4.550 0.031 0.000 0.353 74 Y C 0.991 176.856 175.900 -0.058 0.000 1.269 74 Y CA 1.347 59.441 58.100 -0.010 0.000 1.504 74 Y CB 0.530 38.991 38.460 0.001 0.000 1.369 74 Y HN -0.055 8.367 8.280 0.237 0.000 0.654 75 R N 0.000 120.578 120.500 0.130 0.000 2.786 75 R HA 0.000 4.347 4.340 0.011 0.000 0.208 75 R CA 0.000 56.122 56.100 0.037 0.000 0.921 75 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 75 R HN 0.000 8.399 8.270 0.215 0.000 0.535