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 1xyi_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKVKFKYKG EEKEVDTSKI KKVWRAGKAV SFTYDDNGKT GRGAVSEKDA DATA SEQUENCE PKELLDMLAR AEREKK 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 1.479 121.368 119.914 -0.042 0.000 2.716 2 V HA 0.825 4.946 4.120 0.002 0.000 0.304 2 V C 0.110 176.169 176.094 -0.058 0.000 1.053 2 V CA -0.518 61.755 62.300 -0.046 0.000 0.984 2 V CB 1.887 33.680 31.823 -0.049 0.000 1.021 2 V HN 0.868 9.058 8.190 -0.000 0.000 0.467 3 K N 4.449 124.818 120.400 -0.050 0.000 2.182 3 K HA 0.627 4.948 4.320 0.002 0.000 0.262 3 K C -1.278 175.291 176.600 -0.051 0.000 0.957 3 K CA -0.662 55.594 56.287 -0.052 0.000 0.842 3 K CB 2.113 34.590 32.500 -0.037 0.000 1.099 3 K HN 0.503 8.753 8.250 -0.000 0.000 0.438 4 V N 3.748 123.624 119.914 -0.063 0.000 2.407 4 V HA 0.185 4.307 4.120 0.002 0.000 0.278 4 V C -0.044 176.133 176.094 0.138 0.000 1.037 4 V CA -0.664 61.614 62.300 -0.037 0.000 0.900 4 V CB 1.065 32.746 31.823 -0.237 0.000 0.983 4 V HN 0.601 8.791 8.190 -0.000 0.000 0.459 5 K N 5.472 125.955 120.400 0.138 0.000 2.211 5 K HA 0.639 4.960 4.320 0.002 0.000 0.275 5 K C -0.961 175.815 176.600 0.293 0.000 1.024 5 K CA -0.187 56.180 56.287 0.133 0.000 0.887 5 K CB 1.682 34.208 32.500 0.042 0.000 1.084 5 K HN 0.619 8.869 8.250 -0.000 0.000 0.463 6 F N -0.621 119.369 119.950 0.067 0.000 2.662 6 F HA 0.507 5.035 4.527 0.002 0.000 0.312 6 F C -0.877 174.975 175.800 0.087 0.000 1.113 6 F CA -1.438 56.621 58.000 0.099 0.000 0.951 6 F CB 1.131 40.237 39.000 0.177 0.000 1.344 6 F HN 0.166 8.466 8.300 -0.000 0.000 0.462 7 K N 1.545 122.085 120.400 0.233 0.000 2.213 7 K HA 0.455 4.776 4.320 0.002 0.000 0.270 7 K C -2.272 174.489 176.600 0.268 0.000 1.002 7 K CA -0.689 55.673 56.287 0.125 0.000 0.868 7 K CB 1.188 33.739 32.500 0.085 0.000 1.093 7 K HN 0.824 9.074 8.250 -0.000 0.000 0.454 8 Y N 4.284 124.620 120.300 0.060 0.000 2.327 8 Y HA 0.208 4.760 4.550 0.003 0.000 0.325 8 Y C -0.844 175.087 175.900 0.050 0.000 0.999 8 Y CA -0.588 57.581 58.100 0.115 0.000 1.195 8 Y CB 0.990 39.571 38.460 0.202 0.000 1.132 8 Y HN 0.800 9.080 8.280 -0.000 0.000 0.455 9 K N 4.899 125.070 120.400 -0.382 0.000 3.148 9 K HA -0.254 4.067 4.320 0.002 0.000 0.267 9 K C 0.992 177.512 176.600 -0.132 0.000 0.996 9 K CA 1.000 57.096 56.287 -0.318 0.000 0.737 9 K CB -1.590 30.630 32.500 -0.467 0.000 1.308 9 K HN 1.356 9.606 8.250 -0.000 0.000 0.470 10 G N 0.047 108.805 108.800 -0.070 0.000 2.304 10 G HA2 -0.400 3.562 3.960 0.002 0.000 0.252 10 G HA3 -0.400 3.562 3.960 0.002 0.000 0.252 10 G C 0.048 174.938 174.900 -0.016 0.000 1.014 10 G CA 0.700 45.780 45.100 -0.033 0.000 0.619 10 G HN 0.578 8.868 8.290 -0.000 0.000 0.525 11 E N 0.857 121.054 120.200 -0.005 0.000 2.373 11 E HA 0.468 4.819 4.350 0.002 0.000 0.263 11 E C -0.373 176.204 176.600 -0.038 0.000 1.073 11 E CA -0.493 55.904 56.400 -0.005 0.000 0.894 11 E CB 0.485 30.201 29.700 0.027 0.000 1.008 11 E HN 0.115 8.475 8.360 -0.000 0.000 0.420 12 E N 2.882 123.041 120.200 -0.069 0.000 2.194 12 E HA 0.203 4.554 4.350 0.002 0.000 0.284 12 E C -1.073 175.397 176.600 -0.216 0.000 1.035 12 E CA -0.233 56.094 56.400 -0.121 0.000 0.836 12 E CB 0.649 30.302 29.700 -0.079 0.000 1.070 12 E HN 0.231 8.591 8.360 -0.000 0.000 0.401 13 K N 2.731 122.865 120.400 -0.442 0.000 2.400 13 K HA 0.543 4.864 4.320 0.002 0.000 0.246 13 K C -0.746 175.462 176.600 -0.653 0.000 0.995 13 K CA -0.766 55.135 56.287 -0.644 0.000 0.840 13 K CB 2.001 33.828 32.500 -1.122 0.000 1.293 13 K HN 0.496 8.746 8.250 -0.000 0.000 0.445 14 E N 0.378 120.336 120.200 -0.404 0.000 2.343 14 E HA 0.443 4.794 4.350 0.002 0.000 0.278 14 E C -1.834 174.743 176.600 -0.038 0.000 0.910 14 E CA -0.789 55.527 56.400 -0.139 0.000 0.757 14 E CB 2.960 32.604 29.700 -0.092 0.000 1.218 14 E HN 0.174 8.534 8.360 -0.000 0.000 0.435 15 V N 2.589 122.527 119.914 0.040 0.000 2.808 15 V HA 0.302 4.424 4.120 0.002 0.000 0.308 15 V C -1.522 174.514 176.094 -0.097 0.000 1.099 15 V CA -0.750 61.498 62.300 -0.087 0.000 0.920 15 V CB 2.097 33.740 31.823 -0.301 0.000 1.014 15 V HN 0.657 8.847 8.190 -0.000 0.000 0.425 16 D N 3.539 123.891 120.400 -0.080 0.000 2.382 16 D HA 0.167 4.808 4.640 0.002 0.000 0.245 16 D C 1.488 177.727 176.300 -0.101 0.000 1.120 16 D CA 0.706 54.662 54.000 -0.073 0.000 0.890 16 D CB 1.957 42.732 40.800 -0.042 0.000 1.201 16 D HN 0.865 9.235 8.370 -0.000 0.000 0.433 17 T N -1.521 112.965 114.554 -0.114 0.000 2.803 17 T HA -0.223 4.128 4.350 0.002 0.000 0.269 17 T C 1.724 176.377 174.700 -0.079 0.000 1.052 17 T CA 1.465 63.484 62.100 -0.135 0.000 1.136 17 T CB -0.295 68.501 68.868 -0.121 0.000 0.864 17 T HN 0.361 8.601 8.240 -0.000 0.000 0.467 18 S N 1.238 116.910 115.700 -0.046 0.000 2.547 18 S HA 0.027 4.498 4.470 0.002 0.000 0.235 18 S C 1.655 176.258 174.600 0.006 0.000 0.980 18 S CA 0.099 58.288 58.200 -0.018 0.000 0.941 18 S CB -0.315 62.878 63.200 -0.011 0.000 0.763 18 S HN 0.441 8.751 8.310 -0.000 0.000 0.532 19 K N 0.650 121.056 120.400 0.010 0.000 2.367 19 K HA 0.384 4.705 4.320 0.002 0.000 0.194 19 K C 0.302 176.974 176.600 0.120 0.000 1.027 19 K CA -0.117 56.211 56.287 0.070 0.000 1.075 19 K CB 0.030 32.586 32.500 0.093 0.000 0.845 19 K HN 0.477 8.727 8.250 -0.000 0.000 0.529 20 I N 1.930 122.536 120.570 0.061 0.000 2.471 20 I HA -0.011 4.160 4.170 0.002 0.000 0.286 20 I C 1.326 177.505 176.117 0.103 0.000 1.079 20 I CA 0.126 61.484 61.300 0.097 0.000 1.398 20 I CB 0.912 38.885 38.000 -0.045 0.000 1.403 20 I HN -0.014 8.196 8.210 -0.000 0.000 0.530 21 K N 4.282 124.773 120.400 0.151 0.000 2.099 21 K HA 0.074 4.396 4.320 0.002 0.000 0.203 21 K C 0.377 177.057 176.600 0.134 0.000 1.047 21 K CA 0.774 57.134 56.287 0.121 0.000 0.963 21 K CB 0.257 32.823 32.500 0.110 0.000 0.759 21 K HN 0.382 8.632 8.250 -0.000 0.000 0.451 22 K N 0.599 121.122 120.400 0.205 0.000 2.501 22 K HA 0.334 4.655 4.320 0.002 0.000 0.252 22 K C -1.816 175.002 176.600 0.364 0.000 0.934 22 K CA -0.588 55.860 56.287 0.268 0.000 0.797 22 K CB 2.206 34.890 32.500 0.306 0.000 1.270 22 K HN -0.214 8.036 8.250 -0.000 0.000 0.431 23 V N 4.059 124.172 119.914 0.332 0.000 2.709 23 V HA 0.731 4.852 4.120 0.002 0.000 0.308 23 V C -1.259 175.067 176.094 0.387 0.000 1.062 23 V CA -0.499 61.958 62.300 0.261 0.000 0.901 23 V CB 1.184 33.075 31.823 0.113 0.000 1.003 23 V HN 0.957 9.147 8.190 -0.000 0.000 0.425 24 W N 2.808 124.148 121.300 0.067 0.000 3.018 24 W HA 0.781 5.442 4.660 0.001 0.000 0.352 24 W C -1.130 175.413 176.519 0.040 0.000 1.230 24 W CA -1.094 56.274 57.345 0.039 0.000 1.162 24 W CB 1.467 30.941 29.460 0.022 0.000 1.483 24 W HN 0.453 8.633 8.180 -0.000 0.000 0.584 25 R N 1.790 122.428 120.500 0.231 0.000 2.360 25 R HA 0.671 5.013 4.340 0.002 0.000 0.318 25 R C -1.247 175.177 176.300 0.207 0.000 0.950 25 R CA -0.631 55.528 56.100 0.099 0.000 0.837 25 R CB 1.375 31.723 30.300 0.081 0.000 1.165 25 R HN 0.739 9.009 8.270 -0.000 0.000 0.458 26 A N 3.647 126.545 122.820 0.130 0.000 2.394 26 A HA 0.571 4.892 4.320 0.002 0.000 0.333 26 A C 0.712 178.345 177.584 0.081 0.000 1.397 26 A CA 0.216 52.360 52.037 0.178 0.000 0.884 26 A CB 0.627 19.763 19.000 0.227 0.000 1.147 26 A HN 1.053 9.203 8.150 -0.000 0.000 0.505 27 G N 2.518 111.362 108.800 0.073 0.000 2.565 27 G HA2 -0.321 3.641 3.960 0.002 0.000 0.295 27 G HA3 -0.321 3.641 3.960 0.002 0.000 0.295 27 G C 0.717 175.636 174.900 0.032 0.000 1.165 27 G CA 0.732 45.859 45.100 0.045 0.000 0.977 27 G HN 0.783 9.073 8.290 -0.000 0.000 0.546 28 K N 1.323 121.735 120.400 0.019 0.000 2.373 28 K HA 0.557 4.878 4.320 0.002 0.000 0.202 28 K C 0.738 177.336 176.600 -0.003 0.000 1.025 28 K CA 0.527 56.821 56.287 0.011 0.000 1.115 28 K CB 1.209 33.715 32.500 0.012 0.000 0.858 28 K HN 0.767 9.017 8.250 -0.000 0.000 0.525 29 A N 1.896 124.707 122.820 -0.015 0.000 2.343 29 A HA 0.274 4.596 4.320 0.002 0.000 0.305 29 A C 0.204 177.722 177.584 -0.110 0.000 1.308 29 A CA -0.430 51.575 52.037 -0.053 0.000 0.949 29 A CB 0.138 19.101 19.000 -0.061 0.000 1.148 29 A HN 0.018 8.168 8.150 -0.000 0.000 0.545 30 V N 3.815 123.677 119.914 -0.086 0.000 2.415 30 V HA 0.186 4.308 4.120 0.002 0.000 0.267 30 V C 0.550 176.524 176.094 -0.200 0.000 1.042 30 V CA 0.358 62.594 62.300 -0.106 0.000 1.000 30 V CB 0.266 32.079 31.823 -0.017 0.000 1.015 30 V HN 0.859 9.049 8.190 -0.000 0.000 0.478 31 S N 5.695 121.080 115.700 -0.526 0.000 2.578 31 S HA 0.942 5.413 4.470 0.002 0.000 0.301 31 S C -0.612 173.373 174.600 -1.026 0.000 1.091 31 S CA -0.512 57.090 58.200 -0.996 0.000 1.032 31 S CB 1.581 63.860 63.200 -1.534 0.000 1.064 31 S HN 0.661 8.971 8.310 -0.000 0.000 0.508 32 F N -1.411 118.022 119.950 -0.861 0.000 2.703 32 F HA 0.690 5.217 4.527 0.001 0.000 0.308 32 F C -0.431 175.273 175.800 -0.160 0.000 1.126 32 F CA -1.078 56.650 58.000 -0.453 0.000 0.959 32 F CB 0.638 39.489 39.000 -0.248 0.000 1.297 32 F HN 0.533 8.833 8.300 -0.000 0.000 0.441 33 T N -0.206 114.497 114.554 0.248 0.000 2.945 33 T HA 0.844 5.195 4.350 0.002 0.000 0.286 33 T C -1.158 173.703 174.700 0.268 0.000 1.025 33 T CA -0.597 61.595 62.100 0.152 0.000 1.039 33 T CB 2.037 70.996 68.868 0.151 0.000 1.068 33 T HN 1.287 9.527 8.240 -0.000 0.000 0.497 34 Y N -1.553 118.812 120.300 0.109 0.000 2.689 34 Y HA 0.742 5.293 4.550 0.001 0.000 0.333 34 Y C -1.914 174.023 175.900 0.061 0.000 1.208 34 Y CA -1.343 56.816 58.100 0.098 0.000 1.055 34 Y CB 1.390 39.928 38.460 0.130 0.000 1.304 34 Y HN 0.643 8.923 8.280 -0.000 0.000 0.455 35 D N 1.544 122.084 120.400 0.232 0.000 2.473 35 D HA 0.177 4.819 4.640 0.002 0.000 0.253 35 D C -1.919 174.523 176.300 0.237 0.000 1.233 35 D CA -0.143 53.940 54.000 0.139 0.000 0.908 35 D CB 1.477 42.316 40.800 0.064 0.000 1.170 35 D HN 0.701 9.071 8.370 -0.000 0.000 0.558 36 D N 3.245 123.826 120.400 0.301 0.000 2.472 36 D HA 0.178 4.820 4.640 0.002 0.000 0.234 36 D C 0.246 176.623 176.300 0.128 0.000 1.088 36 D CA -0.343 53.785 54.000 0.212 0.000 0.882 36 D CB 0.074 41.015 40.800 0.235 0.000 1.037 36 D HN 0.451 8.822 8.370 -0.000 0.000 0.520 37 N N 3.383 122.134 118.700 0.085 0.000 2.725 37 N HA -0.249 4.493 4.740 0.002 0.000 0.251 37 N C 0.932 176.474 175.510 0.053 0.000 1.031 37 N CA 1.911 54.995 53.050 0.057 0.000 0.720 37 N CB -1.089 37.426 38.487 0.047 0.000 0.930 37 N HN 0.773 9.153 8.380 -0.000 0.000 0.543 38 G N -2.764 106.067 108.800 0.052 0.000 2.241 38 G HA2 -0.130 3.831 3.960 0.002 0.000 0.244 38 G HA3 -0.130 3.831 3.960 0.002 0.000 0.244 38 G C 0.200 175.121 174.900 0.036 0.000 0.998 38 G CA 0.952 46.074 45.100 0.037 0.000 0.621 38 G HN 1.210 9.500 8.290 -0.000 0.000 0.519 39 K N 1.245 121.682 120.400 0.062 0.000 2.250 39 K HA 0.721 5.042 4.320 0.002 0.000 0.280 39 K C 0.202 176.809 176.600 0.011 0.000 1.098 39 K CA 0.537 56.859 56.287 0.058 0.000 0.916 39 K CB 0.445 33.012 32.500 0.112 0.000 1.209 39 K HN 0.502 8.752 8.250 -0.000 0.000 0.461 40 T N 1.331 115.834 114.554 -0.084 0.000 2.806 40 T HA 0.703 5.054 4.350 0.002 0.000 0.290 40 T C 0.591 175.060 174.700 -0.385 0.000 0.966 40 T CA 0.338 62.304 62.100 -0.223 0.000 1.060 40 T CB 1.330 70.120 68.868 -0.130 0.000 0.927 40 T HN 0.921 9.161 8.240 -0.000 0.000 0.485 41 G N 1.765 110.070 108.800 -0.826 0.000 2.619 41 G HA2 0.673 4.634 3.960 0.002 0.000 0.305 41 G HA3 0.673 4.634 3.960 0.002 0.000 0.305 41 G C -1.770 172.626 174.900 -0.841 0.000 1.330 41 G CA -0.844 43.758 45.100 -0.831 0.000 0.789 41 G HN 0.677 8.967 8.290 -0.000 0.000 0.487 42 R N -0.794 119.443 120.500 -0.438 0.000 2.673 42 R HA 0.672 5.013 4.340 0.002 0.000 0.281 42 R C -0.593 175.501 176.300 -0.343 0.000 0.991 42 R CA -0.299 55.627 56.100 -0.289 0.000 0.896 42 R CB 2.022 32.236 30.300 -0.143 0.000 1.201 42 R HN 1.068 9.338 8.270 -0.000 0.000 0.457 43 G N 0.704 108.927 108.800 -0.961 0.000 2.694 43 G HA2 0.792 4.753 3.960 0.002 0.000 0.290 43 G HA3 0.792 4.753 3.960 0.002 0.000 0.290 43 G C -1.831 172.122 174.900 -1.579 0.000 1.386 43 G CA -0.381 43.865 45.100 -1.424 0.000 0.872 43 G HN 0.724 9.014 8.290 -0.000 0.000 0.475 44 A N -0.945 121.399 122.820 -0.793 0.000 2.589 44 A HA 0.895 5.216 4.320 0.002 0.000 0.296 44 A C -0.753 176.802 177.584 -0.048 0.000 1.062 44 A CA -0.066 51.717 52.037 -0.424 0.000 0.686 44 A CB 1.537 20.363 19.000 -0.291 0.000 1.282 44 A HN 2.264 10.414 8.150 -0.000 0.000 0.404 45 V N -0.761 119.180 119.914 0.045 0.000 3.159 45 V HA 0.925 5.046 4.120 0.002 0.000 0.308 45 V C 0.134 176.252 176.094 0.040 0.000 1.190 45 V CA -0.238 62.118 62.300 0.093 0.000 1.037 45 V CB 1.330 33.239 31.823 0.144 0.000 1.060 45 V HN 1.813 10.003 8.190 -0.000 0.000 0.437 46 S N -0.150 115.573 115.700 0.038 0.000 2.585 46 S HA 0.237 4.709 4.470 0.002 0.000 0.273 46 S C 0.891 175.502 174.600 0.018 0.000 1.339 46 S CA 0.609 58.821 58.200 0.020 0.000 1.028 46 S CB 1.041 64.254 63.200 0.021 0.000 0.906 46 S HN 1.099 9.409 8.310 -0.000 0.000 0.528 47 E N 1.568 121.774 120.200 0.010 0.000 2.118 47 E HA -0.252 4.100 4.350 0.002 0.000 0.195 47 E C 1.902 178.507 176.600 0.009 0.000 0.992 47 E CA 1.502 57.907 56.400 0.008 0.000 0.804 47 E CB -0.198 29.507 29.700 0.007 0.000 0.741 47 E HN 0.856 9.216 8.360 -0.000 0.000 0.458 48 K N -0.121 120.286 120.400 0.011 0.000 2.362 48 K HA -0.129 4.192 4.320 0.002 0.000 0.200 48 K C 0.492 177.099 176.600 0.011 0.000 1.046 48 K CA 1.668 57.961 56.287 0.010 0.000 0.952 48 K CB 0.241 32.747 32.500 0.010 0.000 0.753 48 K HN 0.034 8.284 8.250 -0.000 0.000 0.466 49 D N 0.550 120.960 120.400 0.017 0.000 2.398 49 D HA 0.152 4.794 4.640 0.002 0.000 0.210 49 D C -0.216 176.097 176.300 0.020 0.000 1.094 49 D CA 0.072 54.085 54.000 0.021 0.000 0.839 49 D CB 0.825 41.645 40.800 0.033 0.000 0.963 49 D HN 0.334 8.704 8.370 -0.000 0.000 0.506 50 A N 2.485 125.314 122.820 0.014 0.000 2.440 50 A HA 0.439 4.761 4.320 0.002 0.000 0.251 50 A C -2.043 175.532 177.584 -0.014 0.000 1.089 50 A CA -0.837 51.200 52.037 0.000 0.000 0.779 50 A CB 0.094 19.091 19.000 -0.006 0.000 1.022 50 A HN -0.071 8.079 8.150 -0.000 0.000 0.492 51 P HA 0.154 4.574 4.420 -0.000 0.000 0.274 51 P C 0.387 177.665 177.300 -0.037 0.000 1.237 51 P CA -0.433 62.647 63.100 -0.033 0.000 0.793 51 P CB 0.905 32.579 31.700 -0.044 0.000 0.977 52 K N 0.986 121.369 120.400 -0.029 0.000 2.103 52 K HA -0.216 4.106 4.320 0.002 0.000 0.207 52 K C 1.588 178.168 176.600 -0.034 0.000 1.048 52 K CA 1.791 58.063 56.287 -0.026 0.000 0.930 52 K CB -0.076 32.412 32.500 -0.019 0.000 0.716 52 K HN 0.318 8.568 8.250 -0.000 0.000 0.444 53 E N 0.609 120.784 120.200 -0.043 0.000 2.118 53 E HA -0.200 4.152 4.350 0.002 0.000 0.195 53 E C 1.741 178.301 176.600 -0.067 0.000 0.992 53 E CA 1.028 57.397 56.400 -0.051 0.000 0.804 53 E CB -0.138 29.528 29.700 -0.057 0.000 0.741 53 E HN 0.208 8.568 8.360 -0.000 0.000 0.458 54 L N 0.111 121.281 121.223 -0.088 0.000 2.072 54 L HA -0.060 4.282 4.340 0.002 0.000 0.205 54 L C 1.828 178.659 176.870 -0.066 0.000 1.079 54 L CA 1.436 56.207 54.840 -0.115 0.000 0.752 54 L CB -0.238 41.719 42.059 -0.169 0.000 0.906 54 L HN 0.140 8.370 8.230 -0.000 0.000 0.436 55 L N -0.673 120.524 121.223 -0.043 0.000 2.083 55 L HA -0.203 4.139 4.340 0.002 0.000 0.209 55 L C 2.116 178.978 176.870 -0.014 0.000 1.083 55 L CA 1.128 55.955 54.840 -0.022 0.000 0.752 55 L CB -0.840 41.211 42.059 -0.014 0.000 0.899 55 L HN 0.275 8.505 8.230 -0.000 0.000 0.433 56 D N -0.234 120.154 120.400 -0.020 0.000 2.144 56 D HA -0.142 4.499 4.640 0.002 0.000 0.200 56 D C 2.349 178.643 176.300 -0.008 0.000 0.978 56 D CA 1.188 55.181 54.000 -0.012 0.000 0.833 56 D CB -0.035 40.756 40.800 -0.015 0.000 0.961 56 D HN 0.302 8.672 8.370 -0.000 0.000 0.470 57 M N -0.109 119.481 119.600 -0.018 0.000 2.117 57 M HA -0.129 4.352 4.480 0.002 0.000 0.262 57 M C 2.109 178.416 176.300 0.013 0.000 1.065 57 M CA 0.751 56.045 55.300 -0.009 0.000 1.114 57 M CB -0.102 32.480 32.600 -0.031 0.000 1.361 57 M HN 0.036 8.326 8.290 -0.000 0.000 0.408 58 L N 0.762 121.992 121.223 0.010 0.000 2.017 58 L HA -0.087 4.254 4.340 0.002 0.000 0.208 58 L C 2.517 179.409 176.870 0.038 0.000 1.073 58 L CA 2.189 57.049 54.840 0.034 0.000 0.745 58 L CB -0.897 41.176 42.059 0.024 0.000 0.894 58 L HN 0.194 8.424 8.230 -0.000 0.000 0.432 59 A N -0.407 122.427 122.820 0.023 0.000 1.940 59 A HA -0.219 4.103 4.320 0.002 0.000 0.219 59 A C 2.422 180.021 177.584 0.025 0.000 1.176 59 A CA 1.790 53.841 52.037 0.023 0.000 0.631 59 A CB -0.582 18.426 19.000 0.014 0.000 0.814 59 A HN 0.528 8.678 8.150 -0.000 0.000 0.446 60 R N -0.716 119.797 120.500 0.022 0.000 2.096 60 R HA -0.082 4.259 4.340 0.002 0.000 0.235 60 R C 2.432 178.751 176.300 0.032 0.000 1.127 60 R CA 1.185 57.298 56.100 0.022 0.000 0.968 60 R CB -0.412 29.898 30.300 0.018 0.000 0.861 60 R HN 0.528 8.798 8.270 -0.000 0.000 0.440 61 A N 1.190 124.037 122.820 0.045 0.000 1.929 61 A HA -0.136 4.185 4.320 0.002 0.000 0.216 61 A C 1.768 179.387 177.584 0.057 0.000 1.176 61 A CA 1.053 53.126 52.037 0.060 0.000 0.628 61 A CB -0.182 18.873 19.000 0.092 0.000 0.816 61 A HN 0.286 8.436 8.150 -0.000 0.000 0.444 62 E N -0.921 119.312 120.200 0.055 0.000 2.338 62 E HA -0.153 4.199 4.350 0.002 0.000 0.197 62 E C 2.034 178.654 176.600 0.034 0.000 1.007 62 E CA 0.711 57.141 56.400 0.049 0.000 0.849 62 E CB -0.036 29.693 29.700 0.049 0.000 0.774 62 E HN 0.434 8.794 8.360 -0.000 0.000 0.506 63 R N 1.768 122.286 120.500 0.029 0.000 2.236 63 R HA -0.037 4.304 4.340 0.002 0.000 0.208 63 R C 0.350 176.661 176.300 0.018 0.000 1.036 63 R CA 0.574 56.686 56.100 0.021 0.000 1.001 63 R CB 0.167 30.478 30.300 0.018 0.000 0.896 63 R HN 0.168 8.438 8.270 -0.000 0.000 0.464 64 E N 0.898 121.111 120.200 0.021 0.000 2.250 64 E HA 0.144 4.495 4.350 0.002 0.000 0.265 64 E C -0.726 175.882 176.600 0.013 0.000 1.033 64 E CA -0.996 55.414 56.400 0.016 0.000 0.888 64 E CB 0.751 30.460 29.700 0.017 0.000 1.151 64 E HN 0.170 8.530 8.360 -0.000 0.000 0.412 65 K N 0.941 121.345 120.400 0.008 0.000 2.336 65 K HA 0.149 4.471 4.320 0.002 0.000 0.262 65 K C -0.175 176.424 176.600 -0.001 0.000 0.992 65 K CA -0.077 56.212 56.287 0.003 0.000 0.927 65 K CB 0.675 33.175 32.500 -0.000 0.000 0.956 65 K HN 0.301 8.551 8.250 -0.000 0.000 0.495 66 K N 0.000 120.396 120.400 -0.007 0.000 2.780 66 K HA 0.000 4.321 4.320 0.002 0.000 0.191 66 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 66 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 66 K HN 0.000 8.250 8.250 -0.000 0.000 0.543