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 2hjj_1_A DATA FIRST_RESID 10 DATA SEQUENCE GPFTRRQAQA VTTTYSNITL EDDQGSHFRL VVRDTEGRMV WRAWNFEPDA DATA SEQUENCE GEGLNRYIRT SGIRTD 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 4.007 3.960 0.079 0.000 0.244 10 G C 0.000 174.983 174.900 0.139 0.000 0.946 10 G CA 0.000 45.156 45.100 0.094 0.000 0.502 11 P HA 0.187 4.734 4.420 0.210 0.000 0.277 11 P C -1.276 176.154 177.300 0.215 0.000 1.271 11 P CA -0.355 62.824 63.100 0.132 0.000 0.795 11 P CB 1.045 32.744 31.700 -0.000 0.000 1.101 12 F N -3.307 116.667 119.950 0.040 0.000 2.740 12 F HA 0.373 4.942 4.527 0.071 0.000 0.357 12 F C -2.119 173.742 175.800 0.100 0.000 1.141 12 F CA -1.860 56.183 58.000 0.072 0.000 1.044 12 F CB 0.964 40.016 39.000 0.087 0.000 1.430 12 F HN -0.478 7.628 8.300 -0.323 0.000 0.518 13 T N -6.747 107.992 114.554 0.307 0.000 2.910 13 T HA 0.237 4.654 4.350 0.112 0.000 0.287 13 T C 0.596 175.556 174.700 0.433 0.000 1.050 13 T CA -2.337 59.903 62.100 0.233 0.000 1.011 13 T CB 2.682 71.653 68.868 0.173 0.000 1.195 13 T HN -0.218 8.304 8.240 0.470 0.000 0.540 14 R N 1.012 121.735 120.500 0.372 0.000 2.105 14 R HA -0.291 4.236 4.340 0.313 0.000 0.239 14 R C 2.217 178.617 176.300 0.166 0.000 1.135 14 R CA 4.211 60.459 56.100 0.247 0.000 0.967 14 R CB -0.041 30.292 30.300 0.055 0.000 0.861 14 R HN 0.624 9.070 8.270 0.294 0.000 0.442 15 R N -1.803 118.786 120.500 0.148 0.000 2.062 15 R HA -0.295 4.090 4.340 0.074 0.000 0.231 15 R C 2.596 178.976 176.300 0.135 0.000 1.136 15 R CA 3.269 59.434 56.100 0.108 0.000 0.948 15 R CB -0.492 29.859 30.300 0.086 0.000 0.845 15 R HN 0.047 8.401 8.270 0.150 0.006 0.430 16 Q N -1.121 118.791 119.800 0.187 0.000 2.061 16 Q HA -0.309 4.108 4.340 0.128 0.000 0.204 16 Q C 2.384 178.489 176.000 0.174 0.000 0.984 16 Q CA 2.681 58.594 55.803 0.185 0.000 0.846 16 Q CB -0.377 28.506 28.738 0.241 0.000 0.902 16 Q HN -0.118 8.276 8.270 0.207 0.000 0.421 17 A N -0.629 122.368 122.820 0.295 0.000 1.884 17 A HA -0.456 3.857 4.320 -0.012 0.000 0.219 17 A C 2.379 180.022 177.584 0.099 0.000 1.197 17 A CA 3.367 55.523 52.037 0.198 0.000 0.637 17 A CB -0.781 18.514 19.000 0.491 0.000 0.827 17 A HN 0.454 8.776 8.150 0.466 0.108 0.450 18 Q N -1.600 118.258 119.800 0.097 0.000 2.112 18 Q HA -0.397 3.962 4.340 0.032 0.000 0.206 18 Q C 2.413 178.433 176.000 0.034 0.000 0.987 18 Q CA 3.141 58.972 55.803 0.046 0.000 0.858 18 Q CB -0.270 28.487 28.738 0.031 0.000 0.905 18 Q HN -0.216 8.131 8.270 0.128 0.000 0.420 19 A N -1.628 121.219 122.820 0.044 0.000 2.014 19 A HA -0.140 4.186 4.320 0.010 0.000 0.218 19 A C 1.206 178.802 177.584 0.020 0.000 1.163 19 A CA 2.923 54.976 52.037 0.026 0.000 0.652 19 A CB -0.742 18.280 19.000 0.037 0.000 0.808 19 A HN -0.434 7.639 8.150 0.066 0.116 0.449 20 V N -3.663 116.279 119.914 0.045 0.000 3.235 20 V HA -0.121 4.064 4.120 0.108 0.000 0.259 20 V C 1.596 177.765 176.094 0.125 0.000 1.133 20 V CA 2.776 65.136 62.300 0.099 0.000 1.128 20 V CB -0.594 31.274 31.823 0.074 0.000 0.757 20 V HN -0.264 7.781 8.190 0.045 0.172 0.469 21 T N 2.575 117.163 114.554 0.058 0.000 3.040 21 T HA 0.300 4.903 4.350 0.094 -0.197 0.252 21 T C 1.421 176.131 174.700 0.016 0.000 1.064 21 T CA 3.545 65.677 62.100 0.052 0.000 1.110 21 T CB 0.088 68.974 68.868 0.031 0.000 0.921 21 T HN -0.296 7.796 8.240 0.039 0.171 0.480 22 T N 3.062 117.611 114.554 -0.007 0.000 2.788 22 T HA -0.301 4.035 4.350 -0.024 0.000 0.268 22 T C 0.909 175.558 174.700 -0.084 0.000 1.044 22 T CA 4.775 66.855 62.100 -0.033 0.000 1.139 22 T CB -0.055 68.796 68.868 -0.028 0.000 0.867 22 T HN 0.346 8.479 8.240 0.003 0.108 0.454 23 T N 1.760 116.227 114.554 -0.146 0.000 2.735 23 T HA -0.175 4.000 4.350 -0.293 0.000 0.256 23 T C 0.429 174.865 174.700 -0.439 0.000 1.042 23 T CA 4.139 66.022 62.100 -0.362 0.000 1.147 23 T CB 0.714 69.248 68.868 -0.557 0.000 0.865 23 T HN -0.682 7.416 8.240 -0.096 0.084 0.421 24 Y N 1.009 121.312 120.300 0.006 0.000 2.593 24 Y HA 0.147 4.710 4.550 0.021 0.000 0.331 24 Y C 0.338 176.239 175.900 0.003 0.000 0.986 24 Y CA -1.438 56.670 58.100 0.014 0.000 1.262 24 Y CB -1.151 37.325 38.460 0.027 0.000 1.098 24 Y HN 0.298 8.434 8.280 -0.023 0.130 0.506 25 S N 3.461 119.221 115.700 0.100 0.000 2.603 25 S HA -0.169 4.458 4.470 0.042 -0.132 0.229 25 S C 0.499 175.135 174.600 0.061 0.000 0.972 25 S CA 1.948 60.182 58.200 0.057 0.000 0.935 25 S CB 0.313 63.531 63.200 0.030 0.000 0.769 25 S HN 0.365 8.721 8.310 0.077 0.000 0.536 26 N N -1.287 117.470 118.700 0.096 0.000 2.467 26 N HA -0.111 4.651 4.740 0.037 0.000 0.184 26 N C -1.641 173.870 175.510 0.002 0.000 1.106 26 N CA 0.365 53.449 53.050 0.056 0.000 0.892 26 N CB 0.034 38.577 38.487 0.093 0.000 0.969 26 N HN -0.107 8.283 8.380 0.156 0.084 0.454 27 I N 0.083 120.668 120.570 0.025 0.000 2.677 27 I HA 0.319 4.600 4.170 -0.075 -0.156 0.305 27 I C -0.712 175.396 176.117 -0.015 0.000 0.988 27 I CA 0.205 61.493 61.300 -0.020 0.000 1.260 27 I CB 1.510 39.512 38.000 0.003 0.000 1.410 27 I HN -0.388 7.693 8.210 0.081 0.178 0.523 28 T N -0.227 114.309 114.554 -0.030 0.000 3.041 28 T HA 0.201 4.547 4.350 -0.006 0.000 0.321 28 T C -1.732 172.966 174.700 -0.004 0.000 1.184 28 T CA -1.685 60.405 62.100 -0.018 0.000 1.050 28 T CB 2.342 71.193 68.868 -0.028 0.000 1.159 28 T HN -0.118 8.092 8.240 -0.051 0.000 0.469 29 L N 6.603 127.835 121.223 0.016 0.000 2.268 29 L HA 0.139 4.552 4.340 0.121 0.000 0.289 29 L C -0.862 176.027 176.870 0.032 0.000 1.064 29 L CA 0.219 55.092 54.840 0.054 0.000 0.824 29 L CB 0.393 42.459 42.059 0.010 0.000 1.202 29 L HN 0.541 8.773 8.230 0.004 0.000 0.433 30 E N 6.096 126.324 120.200 0.047 0.000 2.431 30 E HA 0.292 4.657 4.350 0.025 0.000 0.268 30 E C -1.517 175.122 176.600 0.064 0.000 0.953 30 E CA -1.896 54.518 56.400 0.022 0.000 0.810 30 E CB 3.370 33.050 29.700 -0.033 0.000 1.369 30 E HN 0.342 8.740 8.360 0.064 0.000 0.440 31 D N -2.802 117.633 120.400 0.059 0.000 2.870 31 D HA -0.352 4.361 4.640 0.122 0.000 0.228 31 D C -1.583 174.885 176.300 0.279 0.000 1.147 31 D CA 1.301 55.380 54.000 0.132 0.000 0.757 31 D CB -0.917 39.895 40.800 0.020 0.000 1.091 31 D HN 0.403 8.794 8.370 0.035 0.000 0.429 32 D N -1.297 119.231 120.400 0.214 0.000 2.371 32 D HA -0.067 4.905 4.640 0.389 -0.098 0.256 32 D C -0.063 176.365 176.300 0.213 0.000 1.193 32 D CA 1.190 55.328 54.000 0.229 0.000 0.881 32 D CB 0.398 41.235 40.800 0.061 0.000 1.143 32 D HN -0.255 8.177 8.370 0.134 0.018 0.473 33 Q N 6.157 126.127 119.800 0.283 0.000 2.086 33 Q HA 0.151 4.582 4.340 0.153 0.000 0.220 33 Q C -0.413 175.679 176.000 0.154 0.000 0.792 33 Q CA -1.445 54.486 55.803 0.214 0.000 1.062 33 Q CB 1.709 30.616 28.738 0.280 0.000 1.198 33 Q HN 0.336 8.848 8.270 0.404 0.000 0.466 34 G N 1.049 109.943 108.800 0.157 0.000 3.146 34 G HA2 -0.318 3.673 3.960 0.052 0.000 0.242 34 G HA3 -0.318 3.665 3.960 0.039 0.000 0.242 34 G C -0.856 174.164 174.900 0.200 0.000 1.853 34 G CA 0.630 45.788 45.100 0.096 0.000 1.465 34 G HN 0.214 8.879 8.290 0.177 -0.270 0.537 35 S N 3.538 119.310 115.700 0.118 0.000 2.502 35 S HA 0.019 4.732 4.470 0.406 0.000 0.215 35 S C -0.642 174.114 174.600 0.260 0.000 1.009 35 S CA 0.084 58.395 58.200 0.185 0.000 0.908 35 S CB 0.849 64.018 63.200 -0.052 0.000 0.801 35 S HN 0.218 8.493 8.310 -0.057 0.000 0.505 36 H N 2.944 122.208 119.070 0.323 0.000 2.761 36 H HA 0.131 4.957 4.556 0.449 0.000 0.284 36 H C -1.824 173.860 175.328 0.593 0.000 1.105 36 H CA -0.949 55.325 56.048 0.377 0.000 1.352 36 H CB -0.261 29.610 29.762 0.181 0.000 1.423 36 H HN -0.444 7.865 8.280 0.107 0.036 0.464 37 F N -1.293 119.033 119.950 0.627 0.000 2.741 37 F HA 0.798 5.738 4.527 0.462 -0.135 0.311 37 F C -3.079 172.908 175.800 0.312 0.000 1.149 37 F CA -1.948 56.310 58.000 0.429 0.000 0.930 37 F CB 3.068 42.206 39.000 0.231 0.000 1.312 37 F HN -0.415 8.045 8.300 0.268 0.000 0.450 38 R N -3.620 116.957 120.500 0.128 0.000 2.725 38 R HA 0.463 4.834 4.340 -0.038 -0.054 0.277 38 R C -2.029 174.275 176.300 0.006 0.000 0.987 38 R CA -1.518 54.483 56.100 -0.165 0.000 0.901 38 R CB 3.625 33.354 30.300 -0.952 0.000 1.207 38 R HN 0.691 9.074 8.270 0.189 0.000 0.463 39 L N 2.308 123.556 121.223 0.041 0.000 2.276 39 L HA 0.622 5.186 4.340 0.045 -0.198 0.286 39 L C -0.907 175.877 176.870 -0.142 0.000 1.061 39 L CA -0.888 53.948 54.840 -0.007 0.000 0.807 39 L CB 1.141 43.169 42.059 -0.052 0.000 1.177 39 L HN 0.407 8.683 8.230 0.076 0.000 0.429 40 V N 5.595 125.429 119.914 -0.133 0.000 2.334 40 V HA 0.069 4.157 4.120 -0.231 -0.106 0.267 40 V C -0.666 175.337 176.094 -0.150 0.000 1.040 40 V CA -1.436 60.763 62.300 -0.169 0.000 0.866 40 V CB -0.597 31.138 31.823 -0.146 0.000 1.019 40 V HN 1.154 9.180 8.190 -0.084 0.114 0.468 41 V N 9.889 129.693 119.914 -0.184 0.000 2.405 41 V HA -0.072 3.896 4.120 -0.252 0.000 0.264 41 V C -1.234 174.692 176.094 -0.280 0.000 1.048 41 V CA 1.015 63.142 62.300 -0.288 0.000 0.966 41 V CB -0.771 30.768 31.823 -0.473 0.000 1.015 41 V HN 1.200 9.185 8.190 -0.176 0.100 0.477 42 R N 7.707 128.086 120.500 -0.202 0.000 2.797 42 R HA 0.979 5.464 4.340 -0.094 -0.202 0.251 42 R C -0.663 175.609 176.300 -0.047 0.000 1.107 42 R CA -2.049 53.988 56.100 -0.104 0.000 1.084 42 R CB 3.067 33.337 30.300 -0.049 0.000 1.205 42 R HN 0.882 8.939 8.270 -0.169 0.112 0.515 43 D N -1.321 119.101 120.400 0.037 0.000 2.539 43 D HA 0.288 5.056 4.640 0.213 0.000 0.280 43 D C 1.140 177.490 176.300 0.083 0.000 1.208 43 D CA -1.570 52.499 54.000 0.115 0.000 1.088 43 D CB 1.924 42.789 40.800 0.108 0.000 1.149 43 D HN -0.154 8.306 8.370 0.021 -0.078 0.596 44 T N -5.782 108.821 114.554 0.082 0.000 2.881 44 T HA -0.277 4.113 4.350 0.067 0.000 0.270 44 T C 0.804 175.528 174.700 0.041 0.000 1.068 44 T CA 2.707 64.843 62.100 0.060 0.000 1.131 44 T CB -0.255 68.642 68.868 0.049 0.000 0.871 44 T HN 0.013 8.306 8.240 0.089 0.000 0.479 45 E N 0.416 120.638 120.200 0.036 0.000 2.276 45 E HA -0.011 4.352 4.350 0.021 0.000 0.193 45 E C 0.428 177.039 176.600 0.018 0.000 0.983 45 E CA -0.175 56.239 56.400 0.024 0.000 0.861 45 E CB 0.853 30.565 29.700 0.021 0.000 0.817 45 E HN -0.354 8.528 8.360 0.042 -0.496 0.485 46 G N -0.949 107.862 108.800 0.019 0.000 2.143 46 G HA2 -0.382 3.580 3.960 0.003 0.000 0.175 46 G HA3 -0.382 3.580 3.960 0.004 0.000 0.175 46 G C -1.028 173.871 174.900 -0.002 0.000 1.004 46 G CA -0.446 44.658 45.100 0.006 0.000 0.671 46 G HN -0.439 7.935 8.290 0.028 -0.067 0.512 47 R N -0.078 120.426 120.500 0.007 0.000 2.490 47 R HA 0.159 4.497 4.340 -0.003 0.000 0.280 47 R C -0.441 175.854 176.300 -0.009 0.000 1.077 47 R CA -0.908 55.194 56.100 0.003 0.000 1.065 47 R CB 1.010 31.320 30.300 0.017 0.000 1.003 47 R HN 0.524 9.259 8.270 0.018 -0.454 0.470 48 M N 3.741 123.330 119.600 -0.019 0.000 2.364 48 M HA -0.229 4.215 4.480 -0.060 0.000 0.342 48 M C -0.191 176.105 176.300 -0.006 0.000 1.601 48 M CA 0.026 55.303 55.300 -0.037 0.000 1.156 48 M CB -1.869 30.701 32.600 -0.051 0.000 1.912 48 M HN 0.327 8.607 8.290 -0.017 0.000 0.460 49 V N 4.777 124.685 119.914 -0.009 0.000 2.922 49 V HA 0.205 4.378 4.120 0.089 0.000 0.242 49 V C -0.834 175.367 176.094 0.177 0.000 1.094 49 V CA 1.572 63.912 62.300 0.067 0.000 1.106 49 V CB 1.540 33.401 31.823 0.063 0.000 0.799 49 V HN 0.514 8.667 8.190 -0.062 0.000 0.474 50 W N -0.010 121.191 121.300 -0.166 0.000 4.179 50 W HA 0.164 4.760 4.660 -0.106 0.000 0.279 50 W C -2.865 173.542 176.519 -0.186 0.000 1.268 50 W CA 0.073 57.327 57.345 -0.151 0.000 1.284 50 W CB 2.993 32.370 29.460 -0.137 0.000 1.216 50 W HN -0.479 7.694 8.180 -0.011 0.000 0.509 51 R N 5.021 125.044 120.500 -0.796 0.000 2.480 51 R HA 0.944 5.200 4.340 -0.495 -0.213 0.306 51 R C -2.299 173.408 176.300 -0.989 0.000 0.958 51 R CA -1.345 54.326 56.100 -0.714 0.000 0.861 51 R CB 2.187 32.172 30.300 -0.525 0.000 1.171 51 R HN 0.152 7.873 8.270 -0.916 0.000 0.445 52 A N 5.466 127.898 122.820 -0.647 0.000 2.386 52 A HA 0.512 4.495 4.320 -0.560 0.000 0.311 52 A C -2.047 175.371 177.584 -0.277 0.000 1.068 52 A CA -1.711 50.073 52.037 -0.422 0.000 0.743 52 A CB 2.876 21.878 19.000 0.003 0.000 1.258 52 A HN 0.361 8.254 8.150 -0.429 0.000 0.429 53 W N 0.629 121.767 121.300 -0.270 0.000 1.716 53 W HA -0.065 4.466 4.660 -0.386 -0.103 0.389 53 W C 0.338 176.579 176.519 -0.464 0.000 1.745 53 W CA 0.697 57.750 57.345 -0.486 0.000 1.911 53 W CB 0.875 29.745 29.460 -0.984 0.000 1.416 53 W HN 0.392 8.513 8.180 -0.100 0.000 0.750 54 N N 0.268 118.614 118.700 -0.592 0.000 2.499 54 N HA -0.071 3.734 4.740 -1.559 0.000 0.182 54 N C 0.697 175.806 175.510 -0.669 0.000 1.034 54 N CA 1.582 53.991 53.050 -1.069 0.000 0.882 54 N CB 1.411 38.998 38.487 -1.501 0.000 1.125 54 N HN 0.090 8.063 8.380 -0.679 0.000 0.436 55 F N -3.798 116.002 119.950 -0.249 0.000 2.769 55 F HA 0.091 4.506 4.527 -0.186 0.000 0.304 55 F C -0.937 174.811 175.800 -0.087 0.000 1.158 55 F CA -1.721 56.179 58.000 -0.167 0.000 1.398 55 F CB -0.862 38.054 39.000 -0.140 0.000 1.094 55 F HN -0.199 7.267 8.300 -1.391 0.000 0.553 56 E N 0.914 121.017 120.200 -0.162 0.000 2.316 56 E HA 0.154 4.538 4.350 0.057 0.000 0.275 56 E C -0.390 176.239 176.600 0.047 0.000 1.029 56 E CA -2.408 53.987 56.400 -0.009 0.000 0.871 56 E CB -0.088 29.616 29.700 0.006 0.000 1.022 56 E HN -0.680 7.370 8.360 -0.343 0.104 0.418 57 P HA -0.246 4.209 4.420 0.057 0.000 0.217 57 P C -1.133 176.209 177.300 0.070 0.000 1.151 57 P CA 2.254 65.392 63.100 0.063 0.000 0.849 57 P CB 0.383 32.118 31.700 0.058 0.000 0.787 58 D N -4.782 115.669 120.400 0.084 0.000 2.849 58 D HA 0.096 4.682 4.640 0.097 0.113 0.314 58 D C -0.871 175.506 176.300 0.129 0.000 1.210 58 D CA -0.550 53.507 54.000 0.096 0.000 0.756 58 D CB 0.048 40.893 40.800 0.075 0.000 1.222 58 D HN -0.294 8.116 8.370 0.087 0.013 0.521 59 A N 0.474 123.392 122.820 0.164 0.000 1.933 59 A HA -0.160 4.292 4.320 0.220 0.000 0.218 59 A C 1.612 179.323 177.584 0.212 0.000 1.175 59 A CA 2.957 55.131 52.037 0.228 0.000 0.628 59 A CB 0.010 19.209 19.000 0.333 0.000 0.814 59 A HN -0.244 7.995 8.150 0.148 0.000 0.444 60 G N -3.283 105.626 108.800 0.182 0.000 2.470 60 G HA2 -0.353 3.645 3.960 0.063 0.000 0.220 60 G HA3 -0.353 3.719 3.960 0.102 -0.051 0.220 60 G C 0.990 175.928 174.900 0.063 0.000 1.121 60 G CA 1.827 46.989 45.100 0.103 0.000 0.766 60 G HN 0.114 8.516 8.290 0.207 0.012 0.553 61 E N 2.538 122.781 120.200 0.071 0.000 2.038 61 E HA -0.290 4.069 4.350 0.015 0.000 0.195 61 E C 2.030 178.619 176.600 -0.018 0.000 1.000 61 E CA 2.933 59.350 56.400 0.028 0.000 0.803 61 E CB -0.373 29.351 29.700 0.039 0.000 0.750 61 E HN -0.522 7.733 8.360 0.098 0.164 0.448 62 G N -1.609 107.194 108.800 0.005 0.000 2.403 62 G HA2 -0.189 3.596 3.960 -0.292 0.000 0.216 62 G HA3 -0.189 3.694 3.960 -0.129 0.000 0.216 62 G C 1.623 176.410 174.900 -0.189 0.000 1.154 62 G CA 1.620 46.617 45.100 -0.171 0.000 0.784 62 G HN -0.614 7.734 8.290 0.098 0.000 0.538 63 L N 1.236 122.470 121.223 0.019 0.000 2.017 63 L HA -0.510 3.855 4.340 0.042 0.000 0.208 63 L C 2.204 179.055 176.870 -0.032 0.000 1.073 63 L CA 3.115 57.964 54.840 0.015 0.000 0.745 63 L CB -0.428 41.633 42.059 0.004 0.000 0.894 63 L HN -0.524 7.770 8.230 0.107 0.000 0.432 64 N N -1.462 117.215 118.700 -0.038 0.000 2.309 64 N HA -0.274 4.432 4.740 -0.057 0.000 0.182 64 N C 2.190 177.656 175.510 -0.072 0.000 1.018 64 N CA 3.066 56.087 53.050 -0.048 0.000 0.876 64 N CB -0.647 37.824 38.487 -0.026 0.000 0.972 64 N HN 0.453 8.702 8.380 -0.020 0.119 0.434 65 R N 0.408 120.851 120.500 -0.096 0.000 2.115 65 R HA -0.355 3.917 4.340 -0.113 0.000 0.230 65 R C 1.355 177.577 176.300 -0.130 0.000 1.111 65 R CA 2.950 58.972 56.100 -0.129 0.000 0.976 65 R CB -0.270 29.921 30.300 -0.181 0.000 0.870 65 R HN -0.673 7.428 8.270 -0.101 0.108 0.445 66 Y N -1.777 118.384 120.300 -0.231 0.000 2.184 66 Y HA -0.265 4.172 4.550 -0.187 0.000 0.290 66 Y C 1.281 177.064 175.900 -0.195 0.000 1.129 66 Y CA 2.772 60.750 58.100 -0.203 0.000 1.144 66 Y CB 0.649 38.998 38.460 -0.186 0.000 0.995 66 Y HN -0.790 7.377 8.280 -0.037 0.091 0.513 67 I N -2.510 118.031 120.570 -0.048 0.000 2.099 67 I HA -0.558 3.454 4.170 -0.264 0.000 0.239 67 I C 1.056 177.053 176.117 -0.200 0.000 1.066 67 I CA 3.371 64.550 61.300 -0.202 0.000 1.324 67 I CB 0.316 38.176 38.000 -0.233 0.000 1.037 67 I HN -0.004 8.157 8.210 0.014 0.057 0.401 68 R N -5.011 115.404 120.500 -0.142 0.000 3.741 68 R HA -0.331 3.954 4.340 -0.092 0.000 0.292 68 R C 0.160 176.416 176.300 -0.074 0.000 1.176 68 R CA 0.948 56.980 56.100 -0.114 0.000 0.794 68 R CB -2.724 27.485 30.300 -0.152 0.000 1.213 68 R HN 0.506 8.593 8.270 -0.119 0.112 0.494 69 T N -5.981 108.545 114.554 -0.046 0.000 5.221 69 T HA -0.341 4.039 4.350 0.050 0.000 0.299 69 T C -0.191 174.528 174.700 0.032 0.000 1.489 69 T CA 1.964 64.071 62.100 0.013 0.000 2.593 69 T CB -0.857 68.018 68.868 0.011 0.000 1.859 69 T HN 0.427 8.568 8.240 -0.066 0.060 0.982 70 S N -2.190 113.508 115.700 -0.002 0.000 2.942 70 S HA 0.168 4.667 4.470 0.049 0.000 0.220 70 S C 0.712 175.369 174.600 0.096 0.000 0.945 70 S CA 0.574 58.787 58.200 0.022 0.000 0.851 70 S CB 2.017 65.192 63.200 -0.042 0.000 0.820 70 S HN -0.062 8.018 8.310 -0.061 0.194 0.624 71 G N 2.357 111.134 108.800 -0.039 0.000 2.877 71 G HA2 -0.342 3.502 3.960 -0.193 0.000 0.279 71 G HA3 -0.342 3.574 3.960 -0.073 0.000 0.279 71 G C -0.504 174.486 174.900 0.150 0.000 1.431 71 G CA 0.048 45.123 45.100 -0.042 0.000 0.883 71 G HN -0.232 7.976 8.290 -0.137 0.000 0.547 72 I N -0.915 119.811 120.570 0.260 0.000 3.812 72 I HA 0.022 4.269 4.170 0.128 0.000 0.320 72 I C 1.331 177.574 176.117 0.210 0.000 1.276 72 I CA -2.079 59.345 61.300 0.205 0.000 1.164 72 I CB -1.629 36.487 38.000 0.193 0.000 1.009 72 I HN 0.162 8.674 8.210 0.308 -0.118 0.431 73 R N 2.163 122.845 120.500 0.303 0.000 2.127 73 R HA -0.194 4.172 4.340 0.044 0.000 0.219 73 R C 1.422 177.753 176.300 0.053 0.000 1.133 73 R CA 2.597 58.754 56.100 0.094 0.000 0.890 73 R CB -0.182 30.068 30.300 -0.083 0.000 0.804 73 R HN -0.175 8.332 8.270 0.542 0.088 0.443 74 T N -1.226 113.360 114.554 0.053 0.000 3.031 74 T HA -0.022 4.338 4.350 0.017 0.000 0.254 74 T C -0.341 174.381 174.700 0.038 0.000 1.060 74 T CA 0.690 62.809 62.100 0.030 0.000 1.135 74 T CB 0.315 69.194 68.868 0.018 0.000 0.896 74 T HN 0.071 8.359 8.240 0.079 0.000 0.472 75 D N 0.000 120.434 120.400 0.056 0.000 6.856 75 D HA 0.000 4.795 4.640 0.038 -0.133 0.175 75 D CA 0.000 54.022 54.000 0.036 0.000 0.868 75 D CB 0.000 40.819 40.800 0.032 0.000 0.688 75 D HN 0.000 8.422 8.370 0.087 0.000 0.683