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 1hpj_1_A DATA FIRST_RESID 1 DATA SEQUENCE cKTGNGKNYR GTMSKTKNGI TcQKWSSTSP HRPRFSPATH PSEGLEENYc DATA SEQUENCE RNPDNDPQGP WcYTTDPEKR YDYcDILEc 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 c HA 0.000 4.598 4.570 0.047 0.000 0.325 1 c C 0.000 174.129 174.090 0.065 0.000 1.270 1 c CA 0.000 56.349 56.329 0.034 0.000 1.963 1 c CB 0.000 42.503 42.510 -0.012 0.000 2.134 2 K N -2.638 117.799 120.400 0.062 0.000 2.301 2 K HA 0.055 4.445 4.320 0.116 0.000 0.365 2 K C -0.706 175.914 176.600 0.033 0.000 1.459 2 K CA 0.213 56.545 56.287 0.075 0.000 1.166 2 K CB 0.283 32.828 32.500 0.075 0.000 1.406 2 K HN -0.328 8.073 8.250 0.046 -0.124 0.475 3 T N 7.665 122.224 114.554 0.009 0.000 3.667 3 T HA -0.035 4.306 4.350 -0.016 0.000 0.240 3 T C -0.177 174.488 174.700 -0.058 0.000 0.919 3 T CA 0.063 62.143 62.100 -0.035 0.000 0.928 3 T CB -1.777 67.050 68.868 -0.068 0.000 1.151 3 T HN 0.557 8.813 8.240 0.027 0.000 0.644 4 G N 1.265 110.051 108.800 -0.023 0.000 1.937 4 G HA2 -0.134 3.820 3.960 -0.011 0.000 0.075 4 G HA3 -0.134 3.801 3.960 -0.043 0.000 0.075 4 G C -2.664 172.246 174.900 0.017 0.000 2.264 4 G CA 0.235 45.324 45.100 -0.018 0.000 1.288 4 G HN -0.057 8.076 8.290 0.001 0.158 0.396 5 N N 1.106 119.823 118.700 0.029 0.000 3.823 5 N HA -0.028 4.781 4.740 0.116 0.000 0.111 5 N C -1.761 173.817 175.510 0.113 0.000 0.846 5 N CA 0.195 53.296 53.050 0.085 0.000 3.266 5 N CB 0.689 39.220 38.487 0.073 0.000 1.223 5 N HN 0.053 8.429 8.380 -0.008 0.000 0.813 6 G N -2.635 106.239 108.800 0.123 0.000 2.441 6 G HA2 -0.126 4.070 3.960 0.392 0.000 0.139 6 G HA3 -0.126 3.933 3.960 0.165 0.000 0.139 6 G C -1.932 173.011 174.900 0.071 0.000 1.067 6 G CA 0.123 45.341 45.100 0.197 0.000 0.766 6 G HN 0.210 8.544 8.290 0.073 0.000 0.484 7 K N -2.351 117.929 120.400 -0.200 0.000 3.095 7 K HA 0.019 4.264 4.320 -0.125 0.000 0.220 7 K C -1.753 174.358 176.600 -0.815 0.000 1.926 7 K CA 0.109 56.210 56.287 -0.310 0.000 1.367 7 K CB 1.830 34.231 32.500 -0.165 0.000 2.243 7 K HN -0.383 7.668 8.250 -0.330 0.000 0.554 8 N N -0.707 117.491 118.700 -0.836 0.000 2.361 8 N HA 0.247 4.561 4.740 -0.709 0.000 0.302 8 N C -1.863 173.161 175.510 -0.810 0.000 1.074 8 N CA -0.316 52.277 53.050 -0.762 0.000 0.850 8 N CB 2.110 40.431 38.487 -0.277 0.000 1.228 8 N HN -0.102 7.953 8.380 -0.541 0.000 0.491 9 Y N -4.385 115.947 120.300 0.053 0.000 2.965 9 Y HA 0.274 4.845 4.550 0.035 0.000 0.341 9 Y C -1.407 174.506 175.900 0.022 0.000 1.443 9 Y CA -0.798 57.328 58.100 0.043 0.000 1.101 9 Y CB 0.977 39.477 38.460 0.067 0.000 1.969 9 Y HN 0.070 8.357 8.280 0.012 0.000 0.419 10 R N 0.622 121.260 120.500 0.231 0.000 3.464 10 R HA -0.108 4.284 4.340 0.086 0.000 0.053 10 R C 0.801 177.094 176.300 -0.012 0.000 0.786 10 R CA 1.628 57.778 56.100 0.085 0.000 2.479 10 R CB 0.952 31.291 30.300 0.064 0.000 1.406 10 R HN 0.238 8.644 8.270 0.228 0.000 0.473 11 G N 0.332 109.129 108.800 -0.004 0.000 2.535 11 G HA2 -0.236 3.744 3.960 -0.063 0.000 0.218 11 G HA3 -0.236 3.861 3.960 -0.028 -0.153 0.218 11 G C 0.683 175.496 174.900 -0.144 0.000 1.122 11 G CA 1.294 46.360 45.100 -0.055 0.000 0.769 11 G HN 0.267 8.582 8.290 0.041 0.000 0.549 12 T N 2.166 116.596 114.554 -0.206 0.000 3.007 12 T HA -0.325 3.797 4.350 -0.381 0.000 0.270 12 T C 1.329 175.646 174.700 -0.639 0.000 1.107 12 T CA 1.895 63.709 62.100 -0.476 0.000 1.118 12 T CB -0.620 67.825 68.868 -0.705 0.000 0.889 12 T HN -0.425 7.673 8.240 -0.117 0.072 0.506 13 M N -1.035 118.321 119.600 -0.407 0.000 2.128 13 M HA -0.369 3.900 4.480 -0.351 0.000 0.253 13 M C -0.484 175.600 176.300 -0.360 0.000 1.079 13 M CA 3.535 58.633 55.300 -0.336 0.000 1.082 13 M CB 0.556 33.044 32.600 -0.186 0.000 1.335 13 M HN -0.234 7.837 8.290 -0.281 0.050 0.401 14 S N -8.031 107.473 115.700 -0.326 0.000 4.703 14 S HA -0.057 4.204 4.470 -0.348 0.000 0.037 14 S C -1.973 172.501 174.600 -0.211 0.000 0.861 14 S CA 0.318 58.339 58.200 -0.299 0.000 0.893 14 S CB -0.805 62.225 63.200 -0.285 0.000 0.338 14 S HN -0.558 7.558 8.310 -0.291 0.020 0.804 15 K N 2.989 123.282 120.400 -0.178 0.000 2.572 15 K HA 0.488 4.882 4.320 -0.121 -0.148 0.244 15 K C -0.753 175.788 176.600 -0.100 0.000 0.965 15 K CA -0.964 55.249 56.287 -0.123 0.000 0.943 15 K CB 2.633 35.075 32.500 -0.096 0.000 1.154 15 K HN -0.462 7.671 8.250 -0.195 0.000 0.447 16 T N 7.001 121.494 114.554 -0.101 0.000 2.934 16 T HA -0.098 4.472 4.350 -0.073 -0.263 0.306 16 T C 1.225 175.890 174.700 -0.059 0.000 1.042 16 T CA 0.862 62.910 62.100 -0.087 0.000 1.145 16 T CB 0.088 68.886 68.868 -0.116 0.000 0.982 16 T HN 0.572 8.656 8.240 -0.113 0.089 0.544 17 K N 5.943 126.334 120.400 -0.015 0.000 5.547 17 K HA -0.641 3.742 4.320 0.129 0.015 0.384 17 K C 0.619 177.231 176.600 0.020 0.000 0.697 17 K CA 3.476 59.791 56.287 0.048 0.000 1.285 17 K CB -0.677 31.840 32.500 0.028 0.000 1.171 17 K HN 0.762 8.834 8.250 -0.002 0.177 0.786 18 N N -3.653 115.040 118.700 -0.012 0.000 2.511 18 N HA 0.032 4.770 4.740 -0.003 0.000 0.190 18 N C -0.267 175.227 175.510 -0.028 0.000 1.037 18 N CA 1.472 54.514 53.050 -0.014 0.000 0.895 18 N CB 2.318 40.794 38.487 -0.019 0.000 1.149 18 N HN 0.155 8.488 8.380 -0.032 0.027 0.437 19 G N -4.806 103.969 108.800 -0.043 0.000 4.983 19 G HA2 0.081 4.007 3.960 -0.056 0.000 0.209 19 G HA3 0.081 4.014 3.960 -0.045 0.000 0.209 19 G C -1.619 173.242 174.900 -0.065 0.000 0.863 19 G CA 0.073 45.142 45.100 -0.052 0.000 0.793 19 G HN -0.586 7.676 8.290 -0.047 0.000 0.341 20 I N 3.283 123.810 120.570 -0.072 0.000 2.578 20 I HA -0.211 3.916 4.170 -0.072 0.000 0.286 20 I C -0.397 175.664 176.117 -0.093 0.000 1.126 20 I CA 0.716 61.967 61.300 -0.081 0.000 1.380 20 I CB 0.061 38.006 38.000 -0.092 0.000 1.408 20 I HN -0.347 7.821 8.210 -0.070 0.000 0.532 21 T N 9.336 123.837 114.554 -0.090 0.000 2.750 21 T HA -0.276 4.129 4.350 -0.112 -0.123 0.277 21 T C 0.488 175.113 174.700 -0.125 0.000 0.996 21 T CA 1.532 63.569 62.100 -0.105 0.000 1.195 21 T CB -1.171 67.643 68.868 -0.090 0.000 0.963 21 T HN 0.190 8.383 8.240 -0.078 0.000 0.516 22 c N 6.533 125.035 118.600 -0.164 0.000 2.820 22 c HA -0.079 4.463 4.570 -0.162 -0.069 0.287 22 c C 0.957 174.901 174.090 -0.242 0.000 1.664 22 c CA 0.700 56.902 56.329 -0.211 0.000 2.071 22 c CB 0.690 43.023 42.510 -0.295 0.000 2.008 22 c HN 0.806 8.824 8.230 -0.170 0.110 0.619 23 Q N 1.763 121.345 119.800 -0.362 0.000 3.018 23 Q HA 0.167 4.374 4.340 -0.222 0.000 0.209 23 Q C -0.614 175.063 176.000 -0.538 0.000 1.036 23 Q CA -0.702 54.891 55.803 -0.349 0.000 0.886 23 Q CB 1.616 30.205 28.738 -0.250 0.000 2.058 23 Q HN 0.361 8.348 8.270 -0.470 0.000 0.452 24 K N -4.174 115.959 120.400 -0.444 0.000 2.483 24 K HA 0.310 4.455 4.320 -0.565 -0.165 0.206 24 K C -0.485 175.963 176.600 -0.253 0.000 1.086 24 K CA -0.901 55.137 56.287 -0.415 0.000 1.052 24 K CB 0.502 32.909 32.500 -0.156 0.000 0.904 24 K HN 0.289 8.373 8.250 -0.276 0.000 0.557 25 W N -5.687 115.614 121.300 0.001 0.000 3.105 25 W HA -0.264 4.390 4.660 -0.010 0.000 0.308 25 W C 0.258 176.776 176.519 -0.001 0.000 1.182 25 W CA -0.495 56.842 57.345 -0.013 0.000 0.612 25 W CB -2.195 27.239 29.460 -0.043 0.000 2.238 25 W HN -0.055 7.819 8.180 -0.409 0.060 1.307 26 S N -0.241 115.559 115.700 0.166 0.000 2.723 26 S HA -0.170 4.363 4.470 0.105 0.000 0.231 26 S C 0.682 175.345 174.600 0.105 0.000 0.967 26 S CA 1.208 59.473 58.200 0.109 0.000 0.958 26 S CB -0.738 62.498 63.200 0.061 0.000 0.778 26 S HN -0.037 8.282 8.310 0.089 0.044 0.537 27 S N -0.861 114.922 115.700 0.139 0.000 3.410 27 S HA -0.374 4.340 4.470 0.094 -0.188 0.640 27 S C -0.737 173.892 174.600 0.050 0.000 2.552 27 S CA 2.119 60.371 58.200 0.087 0.000 2.728 27 S CB -0.395 62.840 63.200 0.059 0.000 0.329 27 S HN -0.662 7.617 8.310 0.209 0.156 1.792 28 T N 4.992 119.548 114.554 0.004 0.000 2.708 28 T HA -0.258 4.129 4.350 -0.060 -0.073 0.271 28 T C -0.527 174.180 174.700 0.012 0.000 0.985 28 T CA 2.617 64.702 62.100 -0.025 0.000 1.229 28 T CB -0.084 68.757 68.868 -0.044 0.000 0.934 28 T HN -0.012 8.227 8.240 -0.002 0.000 0.522 29 S N 5.794 121.514 115.700 0.034 0.000 3.214 29 S HA 0.006 4.498 4.470 0.036 0.000 0.145 29 S C -2.604 172.029 174.600 0.054 0.000 0.734 29 S CA -0.807 57.418 58.200 0.041 0.000 0.772 29 S CB 0.705 63.925 63.200 0.033 0.000 1.356 29 S HN -0.287 8.146 8.310 0.047 -0.095 0.573 30 P HA 0.073 4.525 4.420 0.054 0.000 0.221 30 P C -1.204 176.165 177.300 0.115 0.000 1.155 30 P CA 0.836 63.982 63.100 0.077 0.000 0.812 30 P CB 0.551 32.297 31.700 0.077 0.000 0.801 31 H N -1.226 117.875 119.070 0.052 0.000 2.782 31 H HA 0.143 4.748 4.556 0.081 0.000 0.347 31 H C -2.501 172.892 175.328 0.109 0.000 1.038 31 H CA -0.489 55.607 56.048 0.079 0.000 1.255 31 H CB 2.056 31.863 29.762 0.076 0.000 1.623 31 H HN -0.168 8.221 8.280 0.181 0.000 0.525 32 R N 3.202 123.717 120.500 0.024 0.000 3.964 32 R HA 0.176 4.784 4.340 0.448 0.000 0.244 32 R C -2.591 173.760 176.300 0.086 0.000 1.004 32 R CA -0.788 55.444 56.100 0.219 0.000 1.148 32 R CB 3.301 33.719 30.300 0.197 0.000 1.234 32 R HN 0.182 8.250 8.270 -0.337 0.000 0.567 33 P HA 0.231 4.619 4.420 -0.053 0.000 0.273 33 P C -0.591 176.743 177.300 0.057 0.000 1.250 33 P CA -0.457 62.647 63.100 0.006 0.000 0.793 33 P CB 1.163 32.789 31.700 -0.123 0.000 1.011 34 R N -3.019 117.491 120.500 0.016 0.000 2.437 34 R HA 0.112 4.472 4.340 0.035 0.000 0.257 34 R C 0.006 176.311 176.300 0.009 0.000 0.927 34 R CA -0.085 56.027 56.100 0.020 0.000 1.078 34 R CB 0.619 30.930 30.300 0.020 0.000 1.161 34 R HN 0.271 8.541 8.270 -0.000 0.000 0.529 35 F N 1.475 121.336 119.950 -0.149 0.000 2.509 35 F HA 0.067 4.493 4.527 -0.168 0.000 0.350 35 F C -1.281 174.338 175.800 -0.301 0.000 1.220 35 F CA -1.619 56.250 58.000 -0.219 0.000 1.151 35 F CB -0.286 38.543 39.000 -0.285 0.000 1.379 35 F HN -0.611 7.722 8.300 0.055 0.000 0.610 36 S N 4.570 120.069 115.700 -0.336 0.000 2.787 36 S HA 0.332 4.203 4.470 -0.998 0.000 0.255 36 S C -1.544 172.958 174.600 -0.163 0.000 1.051 36 S CA -1.776 56.088 58.200 -0.559 0.000 1.124 36 S CB 0.268 63.142 63.200 -0.544 0.000 1.104 36 S HN -0.341 7.919 8.310 -0.084 0.000 0.623 37 P HA 0.064 4.508 4.420 0.040 0.000 0.286 37 P C -1.843 175.566 177.300 0.181 0.000 1.293 37 P CA -0.493 62.698 63.100 0.151 0.000 0.770 37 P CB 0.380 32.184 31.700 0.174 0.000 1.206 38 A N -3.491 119.326 122.820 -0.005 0.000 2.318 38 A HA 0.134 4.451 4.320 -0.004 0.000 0.317 38 A C -0.677 176.757 177.584 -0.250 0.000 1.159 38 A CA -0.733 51.256 52.037 -0.081 0.000 0.799 38 A CB 1.831 20.804 19.000 -0.046 0.000 1.194 38 A HN 0.045 8.182 8.150 -0.022 0.000 0.479 39 T N 3.393 117.727 114.554 -0.367 0.000 4.428 39 T HA -0.115 4.131 4.350 -0.173 0.000 0.276 39 T C -0.633 173.883 174.700 -0.308 0.000 1.453 39 T CA 0.791 62.690 62.100 -0.335 0.000 1.641 39 T CB 0.096 68.751 68.868 -0.355 0.000 0.939 39 T HN 0.519 8.604 8.240 -0.259 0.000 0.795 40 H N 3.159 122.257 119.070 0.046 0.000 2.172 40 H HA 0.168 4.716 4.556 -0.012 0.000 0.346 40 H C -0.872 174.485 175.328 0.048 0.000 1.901 40 H CA -0.500 55.565 56.048 0.028 0.000 1.403 40 H CB -1.356 28.433 29.762 0.045 0.000 1.654 40 H HN 0.046 7.549 8.280 -1.295 0.000 0.548 41 P HA -0.167 4.304 4.420 0.084 0.000 0.221 41 P C -1.119 176.263 177.300 0.138 0.000 1.141 41 P CA 1.725 64.900 63.100 0.126 0.000 0.794 41 P CB 0.193 31.970 31.700 0.128 0.000 0.764 42 S N -6.204 109.608 115.700 0.186 0.000 2.682 42 S HA -0.027 4.508 4.470 0.109 0.000 0.280 42 S C -2.255 172.457 174.600 0.187 0.000 1.207 42 S CA -1.152 57.145 58.200 0.160 0.000 0.987 42 S CB 0.956 64.261 63.200 0.176 0.000 1.263 42 S HN -0.740 7.640 8.310 0.255 0.083 0.494 43 E N -1.834 118.446 120.200 0.133 0.000 2.429 43 E HA 0.303 4.735 4.350 0.136 0.000 0.276 43 E C -1.620 174.972 176.600 -0.013 0.000 0.953 43 E CA -1.476 54.969 56.400 0.076 0.000 0.787 43 E CB 3.072 32.783 29.700 0.019 0.000 1.307 43 E HN 0.155 8.588 8.360 0.121 0.000 0.458 44 G N -1.989 106.720 108.800 -0.153 0.000 3.617 44 G HA2 -0.101 3.465 3.960 -0.656 0.000 0.217 44 G HA3 -0.101 3.657 3.960 -0.336 0.000 0.217 44 G C -1.101 173.522 174.900 -0.461 0.000 0.967 44 G CA 0.124 44.949 45.100 -0.459 0.000 0.878 44 G HN 0.341 8.548 8.290 -0.138 0.000 0.439 45 L N 2.781 123.840 121.223 -0.274 0.000 2.843 45 L HA -0.218 4.214 4.340 0.155 0.000 0.296 45 L C -1.502 175.230 176.870 -0.231 0.000 1.228 45 L CA 0.878 55.440 54.840 -0.462 0.000 1.188 45 L CB -2.338 38.918 42.059 -1.339 0.000 1.475 45 L HN -0.050 8.026 8.230 -0.256 0.000 0.433 46 E N 0.043 120.442 120.200 0.330 0.000 2.241 46 E HA 0.236 4.712 4.350 0.211 0.000 0.263 46 E C 0.069 176.926 176.600 0.428 0.000 0.882 46 E CA -1.446 55.121 56.400 0.277 0.000 0.769 46 E CB 2.166 31.857 29.700 -0.014 0.000 1.185 46 E HN 0.244 8.898 8.360 0.520 0.017 0.415 47 E N 1.597 122.019 120.200 0.371 0.000 3.811 47 E HA -0.493 3.926 4.350 0.116 0.000 0.301 47 E C -1.641 174.913 176.600 -0.076 0.000 0.657 47 E CA 2.518 59.002 56.400 0.141 0.000 1.066 47 E CB -0.601 29.156 29.700 0.096 0.000 1.589 47 E HN 0.800 9.394 8.360 0.391 0.000 0.431 48 N N -4.671 113.932 118.700 -0.163 0.000 5.784 48 N HA -0.117 3.835 4.740 -1.414 -0.060 0.134 48 N C -2.459 172.913 175.510 -0.229 0.000 1.172 48 N CA 0.169 52.851 53.050 -0.613 0.000 1.090 48 N CB -0.846 37.415 38.487 -0.376 0.000 1.558 48 N HN 0.049 8.396 8.380 0.265 0.192 1.062 49 Y N 0.247 120.487 120.300 -0.099 0.000 2.693 49 Y HA 0.207 4.854 4.550 -0.070 -0.140 0.331 49 Y C -1.840 174.087 175.900 0.045 0.000 1.092 49 Y CA -0.960 57.200 58.100 0.101 0.000 1.131 49 Y CB 3.452 42.062 38.460 0.250 0.000 1.318 49 Y HN -0.424 7.817 8.280 -0.066 0.000 0.510 50 c N 1.264 119.834 118.600 -0.051 0.000 2.781 50 c HA 0.764 5.408 4.570 -0.272 -0.237 0.348 50 c C -1.508 172.605 174.090 0.037 0.000 1.051 50 c CA -1.246 55.006 56.329 -0.128 0.000 1.347 50 c CB -0.053 42.343 42.510 -0.190 0.000 1.846 50 c HN 0.037 8.123 8.230 -0.240 0.000 0.473 51 R N 2.485 122.993 120.500 0.013 0.000 3.444 51 R HA 0.301 4.784 4.340 0.239 0.000 0.255 51 R C -2.190 174.300 176.300 0.318 0.000 1.246 51 R CA -1.799 54.424 56.100 0.206 0.000 0.990 51 R CB 4.202 34.653 30.300 0.252 0.000 1.503 51 R HN -0.152 7.957 8.270 -0.268 0.000 0.449 52 N N -1.299 117.639 118.700 0.395 0.000 2.451 52 N HA 0.545 5.737 4.740 0.753 0.000 0.271 52 N C -1.620 174.173 175.510 0.473 0.000 1.410 52 N CA -1.779 51.575 53.050 0.507 0.000 0.884 52 N CB 1.297 39.986 38.487 0.337 0.000 1.332 52 N HN 0.433 9.009 8.380 0.327 0.000 0.498 53 P HA 0.010 4.745 4.420 0.389 -0.081 0.251 53 P C -1.214 176.312 177.300 0.376 0.000 1.251 53 P CA 1.152 64.572 63.100 0.533 0.000 0.763 53 P CB -0.655 31.430 31.700 0.641 0.000 1.067 54 D N -4.769 115.828 120.400 0.328 0.000 2.417 54 D HA -0.131 4.104 4.640 -0.675 0.000 0.207 54 D C -0.379 175.840 176.300 -0.135 0.000 1.075 54 D CA -0.630 53.242 54.000 -0.213 0.000 0.851 54 D CB 1.369 41.925 40.800 -0.407 0.000 0.976 54 D HN -0.353 8.187 8.370 0.529 0.147 0.505 55 N N 0.198 118.922 118.700 0.040 0.000 2.682 55 N HA -0.459 4.328 4.740 0.078 0.000 0.269 55 N C -2.384 173.157 175.510 0.051 0.000 1.193 55 N CA 1.146 54.219 53.050 0.038 0.000 0.660 55 N CB -0.942 37.532 38.487 -0.023 0.000 0.905 55 N HN -0.233 8.129 8.380 0.155 0.111 0.558 56 D N 1.895 122.368 120.400 0.121 0.000 2.389 56 D HA 0.544 5.244 4.640 0.101 0.000 0.256 56 D C -2.097 174.269 176.300 0.110 0.000 1.239 56 D CA -2.208 51.876 54.000 0.141 0.000 0.925 56 D CB 2.278 43.237 40.800 0.265 0.000 1.145 56 D HN -0.119 8.682 8.370 0.164 -0.333 0.542 57 P HA 0.064 4.506 4.420 0.037 0.000 0.245 57 P C -1.331 175.964 177.300 -0.007 0.000 1.670 57 P CA 0.545 63.664 63.100 0.033 0.000 1.146 57 P CB -1.486 30.230 31.700 0.027 0.000 1.954 58 Q N 0.211 119.981 119.800 -0.051 0.000 1.793 58 Q HA 0.027 4.291 4.340 -0.128 0.000 0.147 58 Q C -1.537 174.286 176.000 -0.294 0.000 0.581 58 Q CA -0.005 55.688 55.803 -0.183 0.000 0.884 58 Q CB 1.062 29.641 28.738 -0.265 0.000 1.008 58 Q HN 0.499 8.724 8.270 -0.012 0.038 0.245 59 G N -0.016 108.507 108.800 -0.463 0.000 2.684 59 G HA2 0.453 4.341 3.960 -0.120 0.000 0.290 59 G HA3 0.453 4.049 3.960 -0.607 0.000 0.290 59 G C -3.210 171.801 174.900 0.185 0.000 1.425 59 G CA -1.501 43.414 45.100 -0.309 0.000 0.822 59 G HN -0.305 7.708 8.290 -0.462 0.000 0.482 60 P HA 0.095 4.907 4.420 0.424 -0.138 0.281 60 P C -1.072 176.500 177.300 0.453 0.000 1.286 60 P CA -0.774 62.542 63.100 0.359 0.000 0.772 60 P CB 0.401 32.228 31.700 0.211 0.000 0.862 61 W N 2.332 123.881 121.300 0.414 0.000 2.225 61 W HA 0.542 5.528 4.660 0.201 -0.205 0.377 61 W C -2.232 174.497 176.519 0.350 0.000 1.418 61 W CA -2.897 54.649 57.345 0.334 0.000 1.562 61 W CB 1.170 30.866 29.460 0.394 0.000 1.297 61 W HN -0.136 8.556 8.180 0.854 0.000 0.686 62 c N -1.481 117.128 118.600 0.015 0.000 2.998 62 c HA 0.117 4.097 4.570 -0.983 0.000 0.351 62 c C -2.301 172.074 174.090 0.474 0.000 1.169 62 c CA 0.118 56.315 56.329 -0.220 0.000 1.116 62 c CB 1.821 44.191 42.510 -0.234 0.000 1.392 62 c HN 0.061 8.685 8.230 0.656 0.000 0.511 63 Y N 1.148 121.585 120.300 0.228 0.000 2.565 63 Y HA 0.986 5.896 4.550 0.365 -0.142 0.325 63 Y C -0.320 175.579 175.900 -0.001 0.000 1.221 63 Y CA -2.183 56.087 58.100 0.284 0.000 1.316 63 Y CB 3.420 42.163 38.460 0.471 0.000 1.404 63 Y HN 0.376 8.960 8.280 0.506 0.000 0.527 64 T N -4.053 110.589 114.554 0.148 0.000 2.907 64 T HA 0.350 4.642 4.350 -0.087 0.005 0.290 64 T C 1.157 175.878 174.700 0.034 0.000 1.066 64 T CA -2.612 59.481 62.100 -0.011 0.000 1.012 64 T CB 2.733 71.561 68.868 -0.067 0.000 1.184 64 T HN 0.409 8.652 8.240 0.179 0.104 0.522 65 T N -0.974 113.570 114.554 -0.016 0.000 3.228 65 T HA -0.021 4.525 4.350 0.094 -0.140 0.261 65 T C -0.461 174.249 174.700 0.015 0.000 1.171 65 T CA 1.268 63.385 62.100 0.030 0.000 1.056 65 T CB -0.263 68.599 68.868 -0.010 0.000 0.938 65 T HN 0.445 8.648 8.240 -0.061 0.000 0.539 66 D N 1.131 121.475 120.400 -0.094 0.000 2.819 66 D HA 0.383 4.949 4.640 -0.123 0.000 0.232 66 D C -1.774 174.218 176.300 -0.514 0.000 1.160 66 D CA -1.911 51.968 54.000 -0.202 0.000 0.858 66 D CB 3.476 44.206 40.800 -0.116 0.000 1.610 66 D HN -0.506 7.693 8.370 -0.093 0.115 0.481 67 P HA -0.274 3.529 4.420 -1.029 0.000 0.211 67 P C 1.446 178.606 177.300 -0.233 0.000 1.179 67 P CA 2.620 65.394 63.100 -0.544 0.000 0.910 67 P CB 0.534 32.186 31.700 -0.080 0.000 0.785 68 E N -1.172 118.949 120.200 -0.132 0.000 2.147 68 E HA -0.319 4.001 4.350 -0.051 0.000 0.199 68 E C 0.144 176.691 176.600 -0.088 0.000 1.005 68 E CA 2.884 59.238 56.400 -0.078 0.000 0.810 68 E CB -0.517 29.149 29.700 -0.058 0.000 0.736 68 E HN 0.627 8.919 8.360 -0.114 0.000 0.460 69 K N -6.339 113.987 120.400 -0.124 0.000 3.010 69 K HA 0.221 4.487 4.320 -0.091 0.000 0.211 69 K C 0.097 176.606 176.600 -0.152 0.000 1.146 69 K CA -0.832 55.386 56.287 -0.114 0.000 1.070 69 K CB -1.362 31.078 32.500 -0.100 0.000 0.908 69 K HN -0.130 8.010 8.250 -0.152 0.018 0.463 70 R N 0.261 120.639 120.500 -0.204 0.000 2.117 70 R HA -0.358 3.929 4.340 -0.302 -0.128 0.243 70 R C -0.995 175.100 176.300 -0.341 0.000 1.143 70 R CA 3.159 59.089 56.100 -0.283 0.000 0.968 70 R CB 0.523 30.669 30.300 -0.257 0.000 0.863 70 R HN 0.404 8.410 8.270 -0.178 0.157 0.444 71 Y N -6.774 113.211 120.300 -0.524 0.000 2.925 71 Y HA 0.650 5.156 4.550 -0.258 -0.110 0.349 71 Y C -2.702 173.044 175.900 -0.257 0.000 1.342 71 Y CA -2.107 55.722 58.100 -0.451 0.000 1.093 71 Y CB 1.804 39.676 38.460 -0.980 0.000 1.571 71 Y HN -0.791 7.485 8.280 0.020 0.016 0.438 72 D N -2.666 117.261 120.400 -0.788 0.000 2.943 72 D HA 0.018 3.701 4.640 -1.596 0.000 0.331 72 D C -2.017 173.920 176.300 -0.604 0.000 1.375 72 D CA -0.122 53.291 54.000 -0.979 0.000 0.746 72 D CB 2.109 42.592 40.800 -0.528 0.000 1.322 72 D HN -0.373 7.859 8.370 -0.230 0.000 0.454 73 Y N -1.518 118.739 120.300 -0.072 0.000 3.061 73 Y HA -0.026 4.699 4.550 0.157 -0.080 0.515 73 Y C 0.750 176.652 175.900 0.003 0.000 1.442 73 Y CA 1.434 59.564 58.100 0.049 0.000 2.148 73 Y CB 0.530 39.018 38.460 0.047 0.000 1.741 73 Y HN 0.037 7.925 8.280 -0.654 0.000 0.678 74 c N -1.293 117.428 118.600 0.202 0.000 3.090 74 c HA 0.260 4.979 4.570 0.010 -0.144 0.347 74 c C -0.617 173.505 174.090 0.054 0.000 1.147 74 c CA -0.972 55.392 56.329 0.059 0.000 1.305 74 c CB 3.631 46.146 42.510 0.009 0.000 1.692 74 c HN -0.084 8.332 8.230 0.309 0.000 0.506 75 D N 5.266 125.673 120.400 0.011 0.000 2.941 75 D HA -0.069 4.643 4.640 0.027 -0.056 0.236 75 D C -1.221 175.087 176.300 0.014 0.000 1.147 75 D CA 0.109 54.116 54.000 0.012 0.000 0.975 75 D CB -2.298 38.497 40.800 -0.008 0.000 1.162 75 D HN 0.202 8.562 8.370 -0.015 0.000 0.444 76 I N 0.184 120.775 120.570 0.035 0.000 2.581 76 I HA -0.150 4.166 4.170 0.044 -0.119 0.288 76 I C -0.014 176.134 176.117 0.053 0.000 1.047 76 I CA -0.168 61.165 61.300 0.055 0.000 1.374 76 I CB 1.439 39.497 38.000 0.097 0.000 1.423 76 I HN -0.182 7.948 8.210 0.048 0.109 0.549 77 L N 2.090 123.346 121.223 0.055 0.000 2.428 77 L HA -0.222 4.135 4.340 0.028 0.000 0.266 77 L C 0.638 177.529 176.870 0.035 0.000 1.269 77 L CA 1.345 56.207 54.840 0.038 0.000 0.821 77 L CB 0.504 42.584 42.059 0.036 0.000 1.095 77 L HN 0.053 8.323 8.230 0.066 0.000 0.559 78 E N -4.147 116.066 120.200 0.022 0.000 4.209 78 E HA -0.344 4.012 4.350 0.010 0.000 0.398 78 E C -1.266 175.341 176.600 0.011 0.000 0.551 78 E CA 1.560 57.970 56.400 0.015 0.000 1.443 78 E CB -0.322 29.391 29.700 0.021 0.000 1.896 78 E HN 0.527 8.898 8.360 0.018 0.000 0.371 79 c N 0.000 118.608 118.600 0.013 0.000 2.653 79 c HA 0.000 4.572 4.570 0.004 0.000 0.325 79 c CA 0.000 56.333 56.329 0.007 0.000 1.963 79 c CB 0.000 42.512 42.510 0.004 0.000 2.134 79 c HN 0.000 8.127 8.230 0.018 0.114 0.568