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 2pji_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKEcDcSSPE NPccDAATcK LRPGAQcGEG LccEQcKFSR AGKIcRIARG DATA SEQUENCE DMPDDRcTGQ SADcPRYH 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 3.960 3.960 0.000 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.104 45.100 0.007 0.000 0.502 2 K N 1.051 121.457 120.400 0.010 0.000 2.213 2 K HA -0.010 4.316 4.320 0.009 0.000 0.243 2 K C 0.119 176.727 176.600 0.013 0.000 1.085 2 K CA -0.146 56.147 56.287 0.011 0.000 0.818 2 K CB 0.605 33.112 32.500 0.012 0.000 1.106 2 K HN 0.055 8.311 8.250 0.010 0.000 0.520 3 E N -2.879 117.328 120.200 0.013 0.000 2.948 3 E HA 0.117 4.477 4.350 0.017 0.000 0.186 3 E C -1.787 174.821 176.600 0.013 0.000 0.951 3 E CA -0.383 56.025 56.400 0.014 0.000 1.308 3 E CB 0.728 30.435 29.700 0.010 0.000 1.037 3 E HN 0.077 8.444 8.360 0.011 0.000 0.469 4 c N 0.574 119.182 118.600 0.015 0.000 2.285 4 c HA 0.152 4.829 4.570 0.010 -0.101 0.335 4 c C 0.389 174.490 174.090 0.018 0.000 1.267 4 c CA -0.836 55.501 56.329 0.013 0.000 1.762 4 c CB 0.339 42.856 42.510 0.012 0.000 2.365 4 c HN 0.004 8.243 8.230 0.016 0.000 0.527 5 D N 4.817 125.226 120.400 0.014 0.000 2.240 5 D HA 0.076 4.736 4.640 0.033 0.000 0.206 5 D C -0.559 175.748 176.300 0.012 0.000 0.963 5 D CA 1.866 55.876 54.000 0.017 0.000 0.863 5 D CB 1.283 42.084 40.800 0.001 0.000 0.973 5 D HN 0.995 9.228 8.370 0.008 0.142 0.501 6 c N -4.010 114.593 118.600 0.004 0.000 3.301 6 c HA 0.315 4.890 4.570 0.008 0.000 0.367 6 c C -1.831 172.262 174.090 0.005 0.000 1.980 6 c CA -2.407 53.924 56.329 0.003 0.000 1.349 6 c CB 3.632 46.138 42.510 -0.007 0.000 2.412 6 c HN -0.774 7.457 8.230 0.003 0.000 0.451 7 S N -1.437 114.264 115.700 0.003 0.000 2.569 7 S HA 0.137 4.610 4.470 0.004 0.000 0.215 7 S C -1.288 173.313 174.600 0.002 0.000 1.096 7 S CA 0.239 58.442 58.200 0.004 0.000 1.183 7 S CB 0.697 63.901 63.200 0.006 0.000 1.324 7 S HN -0.041 8.270 8.310 0.001 0.000 0.421 8 S N 1.651 117.351 115.700 -0.001 0.000 2.562 8 S HA 0.232 4.702 4.470 -0.001 0.000 0.274 8 S C -1.609 172.989 174.600 -0.003 0.000 1.160 8 S CA -1.625 56.574 58.200 -0.002 0.000 0.933 8 S CB 1.069 64.267 63.200 -0.003 0.000 1.100 8 S HN -0.339 7.970 8.310 -0.002 0.000 0.468 9 P HA 0.150 4.568 4.420 -0.003 0.000 0.219 9 P C 0.012 177.309 177.300 -0.004 0.000 1.154 9 P CA 1.015 64.114 63.100 -0.003 0.000 0.826 9 P CB 0.567 32.266 31.700 -0.002 0.000 0.795 10 E N -1.907 118.290 120.200 -0.004 0.000 2.511 10 E HA -0.131 4.216 4.350 -0.005 0.000 0.196 10 E C -0.756 175.840 176.600 -0.007 0.000 1.066 10 E CA -0.317 56.080 56.400 -0.005 0.000 0.871 10 E CB 0.048 29.746 29.700 -0.004 0.000 0.863 10 E HN -0.097 8.261 8.360 -0.003 0.000 0.520 11 N N 0.607 119.302 118.700 -0.008 0.000 2.470 11 N HA 0.086 4.819 4.740 -0.011 0.000 0.268 11 N C -0.498 175.004 175.510 -0.013 0.000 1.136 11 N CA -2.413 50.631 53.050 -0.011 0.000 0.961 11 N CB 0.291 38.771 38.487 -0.012 0.000 1.067 11 N HN -0.758 7.420 8.380 -0.007 0.198 0.468 12 P HA 0.046 4.458 4.420 -0.014 0.000 0.227 12 P C -0.630 176.657 177.300 -0.021 0.000 1.161 12 P CA 1.018 64.109 63.100 -0.016 0.000 0.788 12 P CB 0.434 32.125 31.700 -0.015 0.000 0.822 13 c N -1.390 117.195 118.600 -0.026 0.000 2.551 13 c HA 0.117 4.665 4.570 -0.037 0.000 0.284 13 c C -0.621 173.448 174.090 -0.034 0.000 1.329 13 c CA 0.392 56.699 56.329 -0.036 0.000 1.683 13 c CB -1.645 40.838 42.510 -0.045 0.000 1.730 13 c HN 0.446 9.097 8.230 -0.024 -0.435 0.591 14 c N -1.018 117.567 118.600 -0.024 0.000 2.701 14 c HA 0.414 5.019 4.570 -0.023 -0.049 0.336 14 c C -1.955 172.127 174.090 -0.014 0.000 1.123 14 c CA -0.705 55.612 56.329 -0.020 0.000 1.326 14 c CB 3.298 45.798 42.510 -0.016 0.000 1.833 14 c HN -0.523 7.591 8.230 -0.021 0.103 0.473 15 D N 5.032 125.425 120.400 -0.012 0.000 2.411 15 D HA 0.198 4.832 4.640 -0.009 0.000 0.225 15 D C 0.216 176.513 176.300 -0.005 0.000 1.156 15 D CA -0.056 53.939 54.000 -0.008 0.000 0.874 15 D CB 1.558 42.354 40.800 -0.008 0.000 1.034 15 D HN 0.734 8.969 8.370 -0.013 0.127 0.502 16 A N 6.109 128.926 122.820 -0.005 0.000 1.978 16 A HA -0.242 4.077 4.320 -0.002 0.000 0.220 16 A C 0.750 178.333 177.584 -0.002 0.000 1.170 16 A CA 2.673 54.708 52.037 -0.003 0.000 0.636 16 A CB -0.617 18.381 19.000 -0.003 0.000 0.810 16 A HN 0.484 8.630 8.150 -0.006 0.000 0.448 17 A N -3.536 119.282 122.820 -0.002 0.000 1.986 17 A HA -0.195 4.125 4.320 -0.001 0.000 0.220 17 A C 1.346 178.930 177.584 -0.000 0.000 1.171 17 A CA 2.404 54.441 52.037 -0.001 0.000 0.640 17 A CB -0.001 18.998 19.000 -0.002 0.000 0.811 17 A HN -0.041 8.192 8.150 -0.003 -0.085 0.451 18 T N -4.033 110.520 114.554 -0.001 0.000 3.004 18 T HA 0.074 4.425 4.350 0.002 0.000 0.266 18 T C 0.070 174.771 174.700 0.002 0.000 0.986 18 T CA -0.155 61.945 62.100 0.001 0.000 0.902 18 T CB 1.291 70.160 68.868 0.001 0.000 1.118 18 T HN -0.347 7.759 8.240 -0.002 0.133 0.522 19 c N 0.382 118.982 118.600 0.000 0.000 4.497 19 c HA -0.392 4.178 4.570 -0.000 0.000 0.268 19 c C -1.676 172.414 174.090 0.001 0.000 1.343 19 c CA 1.674 58.003 56.329 0.001 0.000 1.742 19 c CB -2.103 40.410 42.510 0.004 0.000 1.450 19 c HN 0.745 8.756 8.230 -0.001 0.218 0.733 20 K N -3.273 117.126 120.400 -0.001 0.000 2.380 20 K HA 0.385 4.810 4.320 0.001 -0.105 0.243 20 K C -0.722 175.871 176.600 -0.012 0.000 1.071 20 K CA -1.706 54.579 56.287 -0.002 0.000 0.942 20 K CB 3.413 35.914 32.500 0.002 0.000 1.324 20 K HN -0.696 7.497 8.250 -0.002 0.057 0.517 21 L N -1.661 119.551 121.223 -0.020 0.000 2.456 21 L HA -0.119 4.463 4.340 -0.037 -0.264 0.272 21 L C 0.919 177.773 176.870 -0.026 0.000 1.189 21 L CA 0.974 55.794 54.840 -0.033 0.000 0.846 21 L CB 0.311 42.338 42.059 -0.053 0.000 1.111 21 L HN 0.407 8.627 8.230 -0.016 0.000 0.475 22 R N 4.331 124.815 120.500 -0.026 0.000 2.087 22 R HA 0.101 4.432 4.340 -0.016 0.000 0.216 22 R C -1.036 175.251 176.300 -0.022 0.000 1.114 22 R CA 1.348 57.436 56.100 -0.020 0.000 1.002 22 R CB -0.597 29.693 30.300 -0.018 0.000 0.903 22 R HN -0.205 7.976 8.270 -0.031 0.071 0.445 23 P HA 0.119 4.526 4.420 -0.023 0.000 0.312 23 P C -0.047 177.232 177.300 -0.034 0.000 1.308 23 P CA -0.745 62.338 63.100 -0.029 0.000 0.743 23 P CB 0.536 32.216 31.700 -0.033 0.000 1.364 24 G N -2.427 106.353 108.800 -0.034 0.000 3.262 24 G HA2 -0.019 3.923 3.960 -0.030 0.000 0.228 24 G HA3 -0.019 3.925 3.960 -0.027 0.000 0.228 24 G C -0.465 174.402 174.900 -0.055 0.000 1.197 24 G CA -0.450 44.629 45.100 -0.035 0.000 0.819 24 G HN -0.055 8.217 8.290 -0.031 0.000 0.531 25 A N -1.302 121.474 122.820 -0.073 0.000 2.445 25 A HA -0.144 4.111 4.320 -0.108 0.000 0.242 25 A C 0.005 177.482 177.584 -0.179 0.000 1.075 25 A CA -0.046 51.921 52.037 -0.117 0.000 0.777 25 A CB 0.562 19.493 19.000 -0.116 0.000 1.013 25 A HN -0.551 7.452 8.150 -0.063 0.110 0.493 26 Q N -0.413 119.215 119.800 -0.287 0.000 2.230 26 Q HA -0.089 4.092 4.340 -0.265 0.000 0.202 26 Q C -0.384 175.180 176.000 -0.726 0.000 0.963 26 Q CA 2.028 57.535 55.803 -0.493 0.000 0.866 26 Q CB 0.742 29.059 28.738 -0.702 0.000 0.931 26 Q HN 0.551 8.662 8.270 -0.265 0.000 0.452 27 c N -7.590 110.657 118.600 -0.589 0.000 3.239 27 c HA 0.439 4.991 4.570 -0.283 -0.152 0.317 27 c C -0.860 173.105 174.090 -0.207 0.000 1.310 27 c CA -2.381 53.706 56.329 -0.403 0.000 1.371 27 c CB 3.288 45.501 42.510 -0.495 0.000 1.714 27 c HN -0.707 7.220 8.230 -0.462 0.026 0.473 28 G N -0.954 107.776 108.800 -0.116 0.000 2.720 28 G HA2 0.044 3.955 3.960 -0.080 0.000 0.204 28 G HA3 0.044 3.971 3.960 -0.055 0.000 0.204 28 G C -1.789 173.082 174.900 -0.048 0.000 1.113 28 G CA 0.267 45.324 45.100 -0.073 0.000 0.805 28 G HN 0.252 8.718 8.290 -0.092 -0.231 0.536 29 E N -1.597 118.584 120.200 -0.032 0.000 2.366 29 E HA 0.115 4.458 4.350 -0.013 0.000 0.278 29 E C -1.727 174.881 176.600 0.013 0.000 0.923 29 E CA -1.097 55.297 56.400 -0.009 0.000 0.761 29 E CB 2.207 31.905 29.700 -0.003 0.000 1.231 29 E HN -0.771 7.570 8.360 -0.032 0.000 0.443 30 G N -0.152 108.661 108.800 0.022 0.000 2.378 30 G HA2 -0.037 3.948 3.960 0.041 0.000 0.302 30 G HA3 -0.037 3.969 3.960 0.072 -0.003 0.302 30 G C -0.240 174.686 174.900 0.043 0.000 1.669 30 G CA -0.114 45.013 45.100 0.046 0.000 0.920 30 G HN 0.042 8.341 8.290 0.014 0.000 0.697 31 L N 1.178 122.425 121.223 0.040 0.000 2.353 31 L HA -0.239 4.117 4.340 0.026 0.000 0.220 31 L C -0.724 176.172 176.870 0.043 0.000 1.133 31 L CA 2.248 57.107 54.840 0.033 0.000 0.798 31 L CB 0.202 42.276 42.059 0.025 0.000 0.922 31 L HN 0.332 8.585 8.230 0.039 0.000 0.445 32 c N -5.606 113.034 118.600 0.067 0.000 2.881 32 c HA 0.095 4.703 4.570 0.064 0.000 0.290 32 c C -1.644 172.524 174.090 0.130 0.000 1.362 32 c CA -1.344 55.038 56.329 0.088 0.000 1.757 32 c CB -2.215 40.349 42.510 0.090 0.000 2.265 32 c HN 0.730 8.842 8.230 0.077 0.164 0.600 33 c N 2.695 121.351 118.600 0.092 0.000 2.251 33 c HA 0.785 5.607 4.570 0.085 -0.201 0.323 33 c C -1.208 172.891 174.090 0.014 0.000 1.241 33 c CA -1.578 54.782 56.329 0.053 0.000 1.601 33 c CB 0.318 42.828 42.510 -0.001 0.000 2.251 33 c HN -0.047 8.037 8.230 0.068 0.186 0.488 34 E N 8.011 128.218 120.200 0.011 0.000 2.158 34 E HA 0.264 4.614 4.350 0.001 0.000 0.271 34 E C -0.202 176.388 176.600 -0.018 0.000 0.911 34 E CA -1.482 54.919 56.400 0.002 0.000 0.767 34 E CB 1.603 31.311 29.700 0.014 0.000 1.120 34 E HN 0.460 8.835 8.360 0.024 0.000 0.405 35 Q N 2.321 122.108 119.800 -0.021 0.000 2.487 35 Q HA -0.357 3.968 4.340 -0.025 0.000 0.279 35 Q C -1.135 174.835 176.000 -0.051 0.000 1.228 35 Q CA 1.003 56.788 55.803 -0.029 0.000 0.873 35 Q CB -1.601 27.124 28.738 -0.021 0.000 1.260 35 Q HN 0.725 8.986 8.270 -0.015 0.000 0.471 36 c N -5.439 113.122 118.600 -0.064 0.000 4.432 36 c HA -0.318 4.281 4.570 -0.108 -0.094 0.294 36 c C -0.263 173.729 174.090 -0.163 0.000 1.398 36 c CA 0.485 56.752 56.329 -0.103 0.000 1.988 36 c CB -2.482 39.978 42.510 -0.083 0.000 1.251 36 c HN 0.323 8.512 8.230 -0.051 0.010 0.791 37 K N -2.551 117.757 120.400 -0.154 0.000 2.482 37 K HA 0.286 4.411 4.320 -0.326 0.000 0.257 37 K C -1.759 174.749 176.600 -0.152 0.000 0.969 37 K CA -1.868 54.299 56.287 -0.199 0.000 0.842 37 K CB 3.994 36.445 32.500 -0.082 0.000 1.359 37 K HN -0.653 7.397 8.250 -0.100 0.140 0.441 38 F N 0.146 120.096 119.950 -0.001 0.000 2.543 38 F HA -0.037 4.490 4.527 -0.001 0.000 0.375 38 F C 0.876 176.676 175.800 -0.001 0.000 1.075 38 F CA 0.440 58.439 58.000 -0.001 0.000 1.225 38 F CB 0.046 39.045 39.000 -0.001 0.000 1.099 38 F HN 0.343 8.511 8.300 -0.220 0.000 0.561 39 S N 2.621 118.453 115.700 0.219 0.000 2.606 39 S HA 0.126 4.843 4.470 0.087 -0.195 0.257 39 S C 0.619 175.275 174.600 0.093 0.000 1.327 39 S CA 0.922 59.189 58.200 0.112 0.000 0.984 39 S CB 0.868 64.116 63.200 0.080 0.000 0.941 39 S HN 0.652 9.019 8.310 0.256 0.097 0.576 40 R N 0.364 120.898 120.500 0.056 0.000 2.726 40 R HA -0.128 4.237 4.340 0.041 0.000 0.272 40 R C 0.170 176.482 176.300 0.021 0.000 1.097 40 R CA 0.459 56.581 56.100 0.037 0.000 1.198 40 R CB 1.139 31.454 30.300 0.026 0.000 1.114 40 R HN -0.130 8.278 8.270 0.048 -0.110 0.550 41 A N 0.798 123.622 122.820 0.006 0.000 2.407 41 A HA -0.160 4.361 4.320 -0.012 -0.208 0.248 41 A C 0.503 178.086 177.584 -0.001 0.000 1.082 41 A CA 0.638 52.672 52.037 -0.006 0.000 0.785 41 A CB 0.005 18.997 19.000 -0.014 0.000 1.020 41 A HN 0.233 8.387 8.150 0.007 0.000 0.489 42 G N 1.085 109.883 108.800 -0.003 0.000 2.130 42 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.216 42 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.216 42 G C -1.595 173.307 174.900 0.002 0.000 0.999 42 G CA -0.304 44.795 45.100 -0.001 0.000 0.686 42 G HN 0.967 9.144 8.290 -0.007 0.109 0.515 43 K N 0.664 121.068 120.400 0.006 0.000 2.284 43 K HA 0.106 4.432 4.320 0.010 0.000 0.287 43 K C -0.521 176.083 176.600 0.007 0.000 1.081 43 K CA -2.136 54.158 56.287 0.010 0.000 0.910 43 K CB 0.380 32.892 32.500 0.020 0.000 1.088 43 K HN -0.873 7.413 8.250 0.004 -0.034 0.478 44 I N 8.596 129.168 120.570 0.004 0.000 2.755 44 I HA -0.140 4.228 4.170 -0.001 -0.199 0.303 44 I C -0.401 175.719 176.117 0.004 0.000 1.168 44 I CA -0.433 60.868 61.300 0.001 0.000 1.588 44 I CB -1.010 36.989 38.000 -0.001 0.000 1.509 44 I HN 0.427 8.639 8.210 0.004 0.000 0.734 45 c N 4.906 123.510 118.600 0.006 0.000 2.485 45 c HA -0.009 4.567 4.570 0.011 0.000 0.278 45 c C -0.001 174.092 174.090 0.005 0.000 1.356 45 c CA -0.699 55.636 56.329 0.008 0.000 1.747 45 c CB 0.177 42.694 42.510 0.011 0.000 2.001 45 c HN -0.021 8.200 8.230 0.004 0.012 0.501 46 R N 1.219 121.721 120.500 0.002 0.000 2.473 46 R HA 0.281 4.623 4.340 0.003 0.000 0.303 46 R C -2.486 173.812 176.300 -0.004 0.000 1.002 46 R CA -0.905 55.196 56.100 0.001 0.000 0.884 46 R CB 2.030 32.330 30.300 0.000 0.000 1.173 46 R HN -0.573 7.698 8.270 0.000 0.000 0.464 47 I N 3.589 124.157 120.570 -0.003 0.000 2.410 47 I HA 0.031 4.192 4.170 -0.014 0.000 0.288 47 I C -0.805 175.306 176.117 -0.009 0.000 1.106 47 I CA -2.276 59.019 61.300 -0.008 0.000 1.389 47 I CB -0.054 37.942 38.000 -0.006 0.000 1.561 47 I HN 0.317 8.527 8.210 0.000 0.000 0.605 48 A N 6.769 129.583 122.820 -0.010 0.000 2.561 48 A HA -0.164 4.160 4.320 0.005 0.000 0.251 48 A C -1.551 176.024 177.584 -0.015 0.000 1.062 48 A CA 0.953 52.987 52.037 -0.006 0.000 0.761 48 A CB 0.379 19.376 19.000 -0.004 0.000 0.986 48 A HN -0.337 7.748 8.150 -0.012 0.058 0.510 49 R N 3.711 124.207 120.500 -0.006 0.000 2.604 49 R HA 0.143 4.472 4.340 -0.017 0.000 0.287 49 R C 0.270 176.566 176.300 -0.007 0.000 0.970 49 R CA -0.742 55.352 56.100 -0.010 0.000 0.946 49 R CB 1.199 31.495 30.300 -0.006 0.000 1.127 49 R HN -0.082 8.188 8.270 0.001 0.000 0.473 50 G N 5.025 113.818 108.800 -0.012 0.000 2.250 50 G HA2 -0.174 3.783 3.960 -0.006 0.000 0.189 50 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.189 50 G C -1.112 173.779 174.900 -0.014 0.000 1.298 50 G CA -0.546 44.550 45.100 -0.008 0.000 1.246 50 G HN 0.255 8.536 8.290 -0.016 0.000 0.513 51 D N 1.054 121.448 120.400 -0.010 0.000 2.340 51 D HA 0.058 4.687 4.640 -0.019 0.000 0.220 51 D C 0.590 176.870 176.300 -0.034 0.000 1.039 51 D CA -0.097 53.894 54.000 -0.016 0.000 0.866 51 D CB 0.288 41.087 40.800 -0.003 0.000 0.913 51 D HN 0.144 8.513 8.370 -0.002 0.000 0.523 52 M N -0.254 119.319 119.600 -0.045 0.000 2.578 52 M HA 0.290 4.684 4.480 -0.142 0.000 0.321 52 M C -2.425 173.795 176.300 -0.133 0.000 1.182 52 M CA -2.432 52.806 55.300 -0.103 0.000 0.965 52 M CB 1.851 34.417 32.600 -0.056 0.000 1.694 52 M HN -0.772 7.416 8.290 -0.029 0.084 0.461 53 P HA 0.104 4.449 4.420 -0.125 0.000 0.289 53 P C -1.944 175.273 177.300 -0.138 0.000 1.299 53 P CA -0.851 62.139 63.100 -0.183 0.000 0.766 53 P CB 0.644 32.192 31.700 -0.253 0.000 1.226 54 D N -1.823 118.520 120.400 -0.095 0.000 2.507 54 D HA -0.006 4.687 4.640 -0.047 -0.082 0.280 54 D C -0.780 175.492 176.300 -0.047 0.000 1.219 54 D CA -0.161 53.805 54.000 -0.056 0.000 1.085 54 D CB 1.237 42.015 40.800 -0.037 0.000 1.134 54 D HN -0.120 8.196 8.370 -0.090 0.000 0.583 55 D N -0.703 119.684 120.400 -0.022 0.000 2.936 55 D HA 0.157 4.795 4.640 -0.002 0.000 0.238 55 D C -1.532 174.766 176.300 -0.004 0.000 1.248 55 D CA -0.147 53.849 54.000 -0.006 0.000 0.903 55 D CB 3.268 44.069 40.800 0.003 0.000 1.544 55 D HN 0.362 8.721 8.370 -0.018 0.000 0.543 56 R N 2.214 122.713 120.500 -0.002 0.000 2.562 56 R HA 0.614 5.095 4.340 -0.001 -0.142 0.298 56 R C -0.508 175.790 176.300 -0.004 0.000 0.961 56 R CA -1.855 54.243 56.100 -0.002 0.000 0.881 56 R CB 2.450 32.747 30.300 -0.004 0.000 1.159 56 R HN 0.144 8.415 8.270 0.001 0.000 0.450 57 c N 2.486 121.085 118.600 -0.002 0.000 2.703 57 c HA -0.047 4.515 4.570 -0.013 0.000 0.411 57 c C 1.842 175.919 174.090 -0.021 0.000 1.290 57 c CA 0.605 56.929 56.329 -0.009 0.000 2.054 57 c CB 0.266 42.780 42.510 0.006 0.000 2.732 57 c HN 0.783 8.911 8.230 0.003 0.105 0.650 58 T N -0.737 113.790 114.554 -0.045 0.000 3.163 58 T HA -0.196 4.131 4.350 -0.038 0.000 0.260 58 T C 0.511 175.173 174.700 -0.063 0.000 1.156 58 T CA 2.399 64.465 62.100 -0.056 0.000 1.072 58 T CB 0.002 68.822 68.868 -0.081 0.000 0.937 58 T HN 0.032 8.239 8.240 -0.055 0.000 0.528 59 G N 0.756 109.525 108.800 -0.052 0.000 2.225 59 G HA2 -0.278 3.864 3.960 0.014 0.000 0.254 59 G HA3 -0.278 3.732 3.960 -0.018 -0.061 0.254 59 G C 0.332 175.183 174.900 -0.081 0.000 0.988 59 G CA 0.985 46.069 45.100 -0.026 0.000 0.625 59 G HN 0.172 8.352 8.290 -0.041 0.086 0.527 60 Q N -1.743 117.913 119.800 -0.239 0.000 2.245 60 Q HA 0.155 4.152 4.340 -0.572 0.000 0.236 60 Q C -0.648 174.663 176.000 -1.148 0.000 0.842 60 Q CA -0.543 54.901 55.803 -0.599 0.000 0.945 60 Q CB 2.031 30.529 28.738 -0.401 0.000 1.122 60 Q HN -0.225 7.817 8.270 -0.199 0.109 0.506 61 S N 1.670 117.045 115.700 -0.542 0.000 2.610 61 S HA 0.112 4.302 4.470 -0.466 0.000 0.273 61 S C -0.737 173.857 174.600 -0.011 0.000 1.274 61 S CA -0.243 57.746 58.200 -0.351 0.000 1.023 61 S CB 1.442 64.558 63.200 -0.140 0.000 0.962 61 S HN -0.738 7.388 8.310 -0.305 0.000 0.523 62 A N 1.167 124.146 122.820 0.265 0.000 1.881 62 A HA -0.092 4.531 4.320 0.506 0.000 0.210 62 A C -0.253 177.430 177.584 0.165 0.000 1.239 62 A CA 1.967 54.241 52.037 0.395 0.000 0.629 62 A CB 0.455 19.694 19.000 0.398 0.000 0.906 62 A HN 0.458 8.720 8.150 0.188 0.000 0.460 63 D N -3.946 116.519 120.400 0.109 0.000 2.425 63 D HA -0.033 4.743 4.640 0.057 -0.102 0.274 63 D C -1.537 174.785 176.300 0.037 0.000 1.242 63 D CA -0.066 53.969 54.000 0.059 0.000 1.060 63 D CB 1.439 42.265 40.800 0.043 0.000 1.112 63 D HN -0.428 8.012 8.370 0.118 0.000 0.561 64 c N 0.694 119.306 118.600 0.020 0.000 2.364 64 c HA 0.326 4.898 4.570 0.004 0.000 0.324 64 c C -1.712 172.374 174.090 -0.007 0.000 1.234 64 c CA -3.916 52.417 56.329 0.006 0.000 1.417 64 c CB -0.122 42.393 42.510 0.008 0.000 2.101 64 c HN 0.097 8.339 8.230 0.020 0.000 0.466 65 P HA 0.305 4.702 4.420 -0.037 0.000 0.333 65 P C -1.770 175.494 177.300 -0.061 0.000 1.315 65 P CA -0.516 62.560 63.100 -0.040 0.000 0.746 65 P CB 0.946 32.619 31.700 -0.044 0.000 1.575 66 R N -2.416 118.011 120.500 -0.121 0.000 3.307 66 R HA 0.123 4.407 4.340 -0.094 0.000 0.227 66 R C -0.323 175.894 176.300 -0.138 0.000 1.645 66 R CA -1.242 54.750 56.100 -0.181 0.000 1.015 66 R CB 1.781 31.837 30.300 -0.407 0.000 1.832 66 R HN 0.058 8.246 8.270 -0.136 0.000 0.533 67 Y N -0.718 119.377 120.300 -0.341 0.000 2.397 67 Y HA -0.075 4.416 4.550 -0.098 0.000 0.292 67 Y C -0.710 175.114 175.900 -0.127 0.000 1.115 67 Y CA 1.460 59.468 58.100 -0.154 0.000 1.208 67 Y CB 0.793 39.242 38.460 -0.018 0.000 1.046 67 Y HN 0.214 8.342 8.280 -0.254 0.000 0.552 68 H N 0.000 118.955 119.070 -0.191 0.000 0.000 68 H HA 0.000 4.277 4.556 -0.465 0.000 0.000 68 H CA 0.000 55.881 56.048 -0.278 0.000 0.000 68 H CB 0.000 29.655 29.762 -0.179 0.000 0.000 68 H HN 0.000 7.489 8.280 -1.319 0.000 0.000