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 2krs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQGVVKVNSA LNMRSGPGSN YGVIGTLRNN DKVEIIKEVD GWYEIRFNGK DATA SEQUENCE VGYASKSYIT IVNEGSLEHH HHHH 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 4.472 4.480 -0.013 0.000 0.000 1 M C 0.000 176.294 176.300 -0.010 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.007 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.003 0.000 0.000 2 Q N 4.071 123.858 119.800 -0.022 0.000 2.275 2 Q HA 0.498 4.957 4.340 -0.011 -0.126 0.258 2 Q C -1.660 174.314 176.000 -0.044 0.000 0.960 2 Q CA -0.772 55.019 55.803 -0.020 0.000 0.801 2 Q CB 1.543 30.276 28.738 -0.008 0.000 1.302 2 Q HN 0.400 8.652 8.270 -0.030 0.000 0.433 3 G N 1.476 110.244 108.800 -0.054 0.000 2.420 3 G HA2 0.537 4.422 3.960 -0.125 0.000 0.284 3 G HA3 0.537 4.428 3.960 -0.116 0.000 0.284 3 G C -2.442 172.425 174.900 -0.055 0.000 1.177 3 G CA -0.825 44.220 45.100 -0.092 0.000 0.841 3 G HN 0.104 8.374 8.290 -0.034 0.000 0.527 4 V N 2.672 122.548 119.914 -0.063 0.000 2.487 4 V HA 0.214 4.321 4.120 -0.022 0.000 0.298 4 V C -1.045 175.034 176.094 -0.026 0.000 1.028 4 V CA -1.099 61.181 62.300 -0.034 0.000 0.860 4 V CB 3.216 35.021 31.823 -0.029 0.000 0.991 4 V HN -0.232 7.902 8.190 -0.092 0.000 0.427 5 V N 8.207 128.113 119.914 -0.013 0.000 2.432 5 V HA 0.234 4.520 4.120 0.031 -0.148 0.275 5 V C -1.741 174.370 176.094 0.027 0.000 1.043 5 V CA -0.440 61.866 62.300 0.011 0.000 0.925 5 V CB 1.177 32.992 31.823 -0.014 0.000 0.985 5 V HN 0.001 8.180 8.190 -0.017 0.000 0.466 6 K N 8.924 129.364 120.400 0.067 0.000 2.425 6 K HA 0.462 4.809 4.320 0.045 0.000 0.259 6 K C -2.712 173.987 176.600 0.165 0.000 0.978 6 K CA -1.330 54.999 56.287 0.070 0.000 0.883 6 K CB 1.345 33.861 32.500 0.027 0.000 1.110 6 K HN 0.903 9.097 8.250 0.094 0.113 0.436 7 V N 1.713 121.705 119.914 0.129 0.000 2.888 7 V HA 0.152 4.463 4.120 0.320 0.000 0.309 7 V C -1.065 175.082 176.094 0.089 0.000 1.114 7 V CA -1.914 60.489 62.300 0.172 0.000 0.940 7 V CB 2.143 34.014 31.823 0.080 0.000 1.021 7 V HN 0.147 8.380 8.190 0.072 0.000 0.426 8 N N 5.184 123.942 118.700 0.097 0.000 2.120 8 N HA -0.136 4.630 4.740 0.043 0.000 0.188 8 N C -0.486 175.042 175.510 0.030 0.000 1.024 8 N CA 2.396 55.478 53.050 0.054 0.000 0.852 8 N CB -0.131 38.390 38.487 0.057 0.000 1.003 8 N HN 0.287 8.758 8.380 0.151 0.000 0.424 9 S N -1.933 113.779 115.700 0.020 0.000 3.226 9 S HA 0.080 4.552 4.470 0.002 0.000 0.195 9 S C -1.760 172.830 174.600 -0.017 0.000 0.793 9 S CA 0.498 58.698 58.200 0.000 0.000 0.816 9 S CB 1.633 64.831 63.200 -0.004 0.000 0.847 9 S HN -0.400 7.926 8.310 0.028 0.000 0.630 10 A N -1.317 121.480 122.820 -0.039 0.000 2.589 10 A HA 0.262 4.618 4.320 -0.059 -0.071 0.296 10 A C -2.328 175.190 177.584 -0.110 0.000 1.062 10 A CA -0.518 51.481 52.037 -0.063 0.000 0.686 10 A CB 2.138 21.105 19.000 -0.054 0.000 1.282 10 A HN -0.591 7.534 8.150 -0.042 0.000 0.404 11 L N 0.386 121.531 121.223 -0.130 0.000 2.307 11 L HA 0.369 4.549 4.340 -0.267 0.000 0.284 11 L C -1.639 175.158 176.870 -0.122 0.000 1.023 11 L CA -1.585 53.143 54.840 -0.187 0.000 0.810 11 L CB 3.343 45.290 42.059 -0.186 0.000 1.231 11 L HN 0.644 8.708 8.230 -0.109 0.101 0.423 12 N N 5.965 124.603 118.700 -0.103 0.000 2.530 12 N HA 0.117 4.955 4.740 -0.048 -0.127 0.277 12 N C -1.135 174.371 175.510 -0.007 0.000 1.168 12 N CA 0.730 53.752 53.050 -0.046 0.000 0.979 12 N CB 1.166 39.637 38.487 -0.026 0.000 1.141 12 N HN 0.362 8.658 8.380 -0.139 0.000 0.459 13 M N 1.270 120.872 119.600 0.002 0.000 2.472 13 M HA 0.331 4.850 4.480 0.065 0.000 0.331 13 M C -1.858 174.466 176.300 0.039 0.000 1.170 13 M CA -0.557 54.761 55.300 0.030 0.000 1.009 13 M CB 3.860 36.462 32.600 0.004 0.000 1.672 13 M HN -0.076 8.208 8.290 -0.010 0.000 0.453 14 R N 1.179 121.708 120.500 0.048 0.000 2.686 14 R HA 0.619 5.100 4.340 0.029 -0.124 0.283 14 R C 0.119 176.407 176.300 -0.021 0.000 0.978 14 R CA -1.257 54.853 56.100 0.016 0.000 0.897 14 R CB 3.633 33.931 30.300 -0.003 0.000 1.192 14 R HN 0.163 8.479 8.270 0.077 0.000 0.457 15 S N 3.118 118.792 115.700 -0.044 0.000 2.370 15 S HA -0.199 4.238 4.470 -0.055 0.000 0.226 15 S C 0.251 174.737 174.600 -0.190 0.000 1.033 15 S CA 3.106 61.258 58.200 -0.080 0.000 1.011 15 S CB 0.486 63.668 63.200 -0.030 0.000 0.852 15 S HN 0.644 8.956 8.310 0.002 0.000 0.457 16 G N -1.278 107.066 108.800 -0.760 0.000 2.471 16 G HA2 0.444 3.886 3.960 -0.864 0.000 0.332 16 G HA3 0.444 2.049 3.960 -3.925 0.000 0.332 16 G C -2.688 171.465 174.900 -1.244 0.000 1.176 16 G CA -2.540 41.580 45.100 -1.635 0.000 0.949 16 G HN -0.147 7.746 8.290 -0.661 0.000 0.488 17 P HA -0.048 3.328 4.420 -1.740 0.000 0.237 17 P C -1.772 174.630 177.300 -1.497 0.000 1.788 17 P CA -0.327 61.762 63.100 -1.685 0.000 1.061 17 P CB -1.569 29.213 31.700 -1.529 0.000 1.967 18 G N 0.331 108.460 108.800 -1.118 0.000 2.387 18 G HA2 -0.062 3.666 3.960 -0.388 0.000 0.294 18 G HA3 -0.062 3.843 3.960 -0.092 0.000 0.294 18 G C -1.205 173.635 174.900 -0.100 0.000 1.509 18 G CA 0.215 45.070 45.100 -0.408 0.000 0.806 18 G HN -0.686 6.936 8.290 -1.046 0.040 0.546 19 S N -1.867 113.859 115.700 0.043 0.000 2.489 19 S HA -0.132 4.391 4.470 0.089 0.000 0.228 19 S C 1.029 175.647 174.600 0.029 0.000 0.995 19 S CA 1.540 59.787 58.200 0.079 0.000 0.934 19 S CB 0.483 63.752 63.200 0.116 0.000 0.771 19 S HN 0.304 8.668 8.310 0.091 0.000 0.522 20 N N -0.077 118.599 118.700 -0.039 0.000 2.166 20 N HA -0.205 4.477 4.740 -0.096 0.000 0.186 20 N C 1.242 176.640 175.510 -0.186 0.000 1.019 20 N CA 1.954 54.912 53.050 -0.152 0.000 0.856 20 N CB -0.454 37.865 38.487 -0.281 0.000 0.993 20 N HN 0.100 8.413 8.380 -0.037 0.045 0.426 21 Y N -1.308 118.937 120.300 -0.091 0.000 2.165 21 Y HA -0.245 4.268 4.550 -0.063 0.000 0.286 21 Y C 0.794 176.667 175.900 -0.045 0.000 1.155 21 Y CA 1.199 59.255 58.100 -0.074 0.000 1.164 21 Y CB 0.389 38.791 38.460 -0.097 0.000 0.978 21 Y HN -0.741 7.556 8.280 0.051 0.014 0.513 22 G N -4.247 104.624 108.800 0.117 0.000 2.619 22 G HA2 -0.317 3.671 3.960 0.047 0.000 0.686 22 G HA3 -0.317 3.673 3.960 0.050 0.000 0.686 22 G C -1.999 172.939 174.900 0.065 0.000 1.256 22 G CA -0.852 44.287 45.100 0.065 0.000 0.826 22 G HN -0.982 7.385 8.290 0.129 0.000 0.619 23 V N 1.056 120.995 119.914 0.042 0.000 2.555 23 V HA 0.277 4.636 4.120 0.036 -0.218 0.286 23 V C 0.833 176.945 176.094 0.030 0.000 1.044 23 V CA -1.035 61.284 62.300 0.032 0.000 1.026 23 V CB 0.548 32.382 31.823 0.019 0.000 0.981 23 V HN 0.025 8.236 8.190 0.034 0.000 0.480 24 I N 4.265 124.852 120.570 0.028 0.000 4.139 24 I HA 0.483 4.669 4.170 0.028 0.000 0.335 24 I C -0.768 175.364 176.117 0.025 0.000 1.327 24 I CA -0.578 60.738 61.300 0.027 0.000 1.112 24 I CB 0.968 38.985 38.000 0.028 0.000 1.058 24 I HN 0.716 8.943 8.210 0.027 0.000 0.396 25 G N -0.107 108.704 108.800 0.018 0.000 2.495 25 G HA2 0.123 4.095 3.960 0.019 0.000 0.294 25 G HA3 0.123 4.098 3.960 0.025 0.000 0.294 25 G C -2.902 171.992 174.900 -0.011 0.000 1.397 25 G CA 0.579 45.688 45.100 0.014 0.000 0.790 25 G HN -0.879 7.420 8.290 0.014 0.000 0.486 26 T N 1.744 116.282 114.554 -0.026 0.000 2.824 26 T HA 0.266 4.582 4.350 -0.056 0.000 0.282 26 T C -0.894 173.740 174.700 -0.110 0.000 0.993 26 T CA -0.178 61.889 62.100 -0.055 0.000 0.967 26 T CB 1.878 70.724 68.868 -0.037 0.000 0.960 26 T HN 0.061 8.295 8.240 -0.011 0.000 0.441 27 L N 5.820 126.959 121.223 -0.140 0.000 2.325 27 L HA 0.332 4.481 4.340 -0.319 0.000 0.278 27 L C -1.003 175.776 176.870 -0.151 0.000 1.023 27 L CA -1.103 53.606 54.840 -0.217 0.000 0.811 27 L CB 2.000 43.926 42.059 -0.222 0.000 1.249 27 L HN 1.015 9.066 8.230 -0.112 0.112 0.431 28 R N -0.061 120.345 120.500 -0.156 0.000 2.607 28 R HA 0.295 4.595 4.340 -0.067 0.000 0.261 28 R C -0.250 176.008 176.300 -0.070 0.000 1.051 28 R CA -0.899 55.149 56.100 -0.087 0.000 1.110 28 R CB 1.975 32.239 30.300 -0.061 0.000 1.158 28 R HN 0.300 8.437 8.270 -0.223 0.000 0.543 29 N N -0.720 117.960 118.700 -0.034 0.000 2.467 29 N HA -0.205 4.529 4.740 -0.011 0.000 0.262 29 N C 0.263 175.765 175.510 -0.013 0.000 1.234 29 N CA -0.009 53.033 53.050 -0.014 0.000 0.952 29 N CB 0.587 39.076 38.487 0.004 0.000 1.158 29 N HN 0.194 8.558 8.380 -0.027 0.000 0.463 30 N N -4.021 114.676 118.700 -0.005 0.000 2.725 30 N HA -0.445 4.295 4.740 0.001 0.000 0.249 30 N C -1.866 173.643 175.510 -0.002 0.000 1.103 30 N CA 1.799 54.848 53.050 -0.001 0.000 0.707 30 N CB -0.976 37.514 38.487 0.005 0.000 1.043 30 N HN 0.169 8.549 8.380 0.000 0.000 0.553 31 D N 0.079 120.466 120.400 -0.021 0.000 2.359 31 D HA 0.072 4.718 4.640 0.011 0.000 0.230 31 D C -0.671 175.630 176.300 0.002 0.000 1.118 31 D CA -1.049 52.936 54.000 -0.024 0.000 0.844 31 D CB 1.006 41.731 40.800 -0.126 0.000 1.059 31 D HN -0.400 7.928 8.370 -0.031 0.024 0.493 32 K N 6.181 126.610 120.400 0.048 0.000 2.368 32 K HA 0.206 4.692 4.320 0.026 -0.150 0.282 32 K C -0.363 176.299 176.600 0.102 0.000 1.035 32 K CA 0.465 56.785 56.287 0.054 0.000 0.973 32 K CB 0.597 33.129 32.500 0.053 0.000 0.957 32 K HN 0.202 8.489 8.250 0.063 0.000 0.474 33 V N -1.733 118.224 119.914 0.072 0.000 3.130 33 V HA 0.408 4.638 4.120 0.184 0.000 0.310 33 V C -2.189 173.940 176.094 0.058 0.000 1.158 33 V CA -3.192 59.172 62.300 0.108 0.000 1.029 33 V CB 3.372 35.249 31.823 0.089 0.000 1.057 33 V HN -0.135 8.075 8.190 0.034 0.000 0.436 34 E N 1.277 121.514 120.200 0.062 0.000 2.134 34 E HA 0.327 4.689 4.350 0.020 0.000 0.278 34 E C -1.220 175.395 176.600 0.026 0.000 0.959 34 E CA -1.921 54.497 56.400 0.031 0.000 0.783 34 E CB 1.488 31.201 29.700 0.023 0.000 1.095 34 E HN 0.047 8.461 8.360 0.091 0.000 0.399 35 I N 6.463 127.043 120.570 0.017 0.000 2.371 35 I HA 0.089 4.481 4.170 0.047 -0.193 0.290 35 I C 0.288 176.430 176.117 0.043 0.000 1.028 35 I CA 0.526 61.847 61.300 0.034 0.000 1.345 35 I CB 0.736 38.745 38.000 0.015 0.000 1.407 35 I HN 0.572 8.786 8.210 0.006 0.000 0.501 36 I N 8.329 128.928 120.570 0.049 0.000 2.628 36 I HA -0.092 4.097 4.170 0.032 0.000 0.255 36 I C -0.140 176.020 176.117 0.073 0.000 1.119 36 I CA 1.736 63.061 61.300 0.042 0.000 1.448 36 I CB 0.818 38.826 38.000 0.013 0.000 1.133 36 I HN 0.962 9.088 8.210 0.049 0.114 0.438 37 K N -3.873 116.597 120.400 0.117 0.000 2.711 37 K HA 0.152 4.556 4.320 0.139 0.000 0.294 37 K C -2.661 174.069 176.600 0.216 0.000 1.037 37 K CA -1.004 55.370 56.287 0.145 0.000 0.858 37 K CB 2.046 34.612 32.500 0.110 0.000 1.521 37 K HN -0.782 7.544 8.250 0.126 0.000 0.386 38 E N 1.850 122.158 120.200 0.181 0.000 2.145 38 E HA 0.718 5.312 4.350 0.120 -0.173 0.270 38 E C -1.193 175.441 176.600 0.057 0.000 0.906 38 E CA -1.399 55.059 56.400 0.097 0.000 0.761 38 E CB 2.143 31.845 29.700 0.004 0.000 1.116 38 E HN 0.221 8.669 8.360 0.147 0.000 0.408 39 V N 6.860 126.823 119.914 0.082 0.000 2.588 39 V HA 0.225 4.366 4.120 0.035 0.000 0.304 39 V C -0.736 175.388 176.094 0.049 0.000 1.042 39 V CA -1.374 60.959 62.300 0.054 0.000 0.877 39 V CB 2.330 34.190 31.823 0.062 0.000 0.996 39 V HN 0.949 9.223 8.190 0.140 0.000 0.425 40 D N 7.987 128.406 120.400 0.032 0.000 2.811 40 D HA -0.353 4.310 4.640 0.038 0.000 0.231 40 D C 0.298 176.646 176.300 0.080 0.000 1.157 40 D CA 0.941 54.986 54.000 0.075 0.000 0.716 40 D CB -0.632 40.237 40.800 0.115 0.000 1.077 40 D HN 0.790 9.169 8.370 0.014 0.000 0.428 41 G N -7.262 101.494 108.800 -0.072 0.000 2.253 41 G HA2 -0.344 3.571 3.960 -0.295 0.000 0.251 41 G HA3 -0.344 3.467 3.960 -0.248 0.000 0.251 41 G C -0.607 174.018 174.900 -0.458 0.000 0.998 41 G CA 0.278 45.220 45.100 -0.263 0.000 0.621 41 G HN -0.139 8.079 8.290 -0.075 0.026 0.524 42 W N 0.177 121.317 121.300 -0.266 0.000 2.251 42 W HA -0.065 4.510 4.660 -0.141 0.000 0.329 42 W C -0.716 175.691 176.519 -0.187 0.000 1.234 42 W CA 0.635 57.875 57.345 -0.175 0.000 1.228 42 W CB 0.970 30.374 29.460 -0.094 0.000 1.135 42 W HN -0.300 7.781 8.180 0.186 0.211 0.576 43 Y N -0.165 120.370 120.300 0.392 0.000 2.330 43 Y HA 0.178 4.864 4.550 0.226 0.000 0.336 43 Y C -0.800 175.268 175.900 0.280 0.000 1.036 43 Y CA -0.450 57.810 58.100 0.267 0.000 1.125 43 Y CB 1.236 39.781 38.460 0.141 0.000 1.194 43 Y HN -0.027 8.505 8.280 0.420 0.000 0.469 44 E N 4.233 124.624 120.200 0.318 0.000 2.152 44 E HA 0.466 4.747 4.350 -0.379 -0.158 0.285 44 E C -0.964 175.628 176.600 -0.014 0.000 1.043 44 E CA -1.136 55.236 56.400 -0.045 0.000 0.839 44 E CB 1.151 30.811 29.700 -0.066 0.000 1.069 44 E HN 0.789 9.253 8.360 0.351 0.106 0.399 45 I N -0.169 120.357 120.570 -0.073 0.000 3.002 45 I HA 1.064 5.456 4.170 0.014 -0.215 0.310 45 I C -1.944 174.158 176.117 -0.025 0.000 1.087 45 I CA -2.983 58.313 61.300 -0.006 0.000 1.017 45 I CB 4.718 42.745 38.000 0.044 0.000 1.226 45 I HN 0.142 8.248 8.210 -0.173 0.000 0.443 46 R N 1.249 121.769 120.500 0.033 0.000 2.513 46 R HA 0.865 5.410 4.340 0.018 -0.194 0.301 46 R C -2.010 174.377 176.300 0.143 0.000 0.968 46 R CA -1.243 54.882 56.100 0.042 0.000 0.872 46 R CB 3.672 33.972 30.300 -0.000 0.000 1.177 46 R HN -0.205 8.096 8.270 0.052 0.000 0.444 47 F N 6.720 126.649 119.950 -0.035 0.000 2.588 47 F HA 0.343 4.858 4.527 -0.019 0.000 0.314 47 F C -1.421 174.366 175.800 -0.021 0.000 1.134 47 F CA -0.075 57.911 58.000 -0.023 0.000 0.961 47 F CB 4.523 43.513 39.000 -0.017 0.000 1.239 47 F HN 0.646 9.034 8.300 0.147 0.000 0.448 48 N N 5.666 124.006 118.700 -0.600 0.000 2.725 48 N HA -0.359 4.133 4.740 -0.413 0.000 0.249 48 N C -0.053 175.374 175.510 -0.138 0.000 1.103 48 N CA 0.730 53.579 53.050 -0.335 0.000 0.707 48 N CB -1.006 37.410 38.487 -0.119 0.000 1.043 48 N HN 0.826 8.558 8.380 -1.079 0.000 0.553 49 G N -7.770 100.954 108.800 -0.127 0.000 2.168 49 G HA2 -0.423 3.495 3.960 -0.069 0.000 0.263 49 G HA3 -0.423 3.497 3.960 -0.066 0.000 0.263 49 G C -0.912 173.966 174.900 -0.035 0.000 0.977 49 G CA 0.245 45.303 45.100 -0.070 0.000 0.659 49 G HN 0.165 8.332 8.290 -0.172 0.020 0.533 50 K N 0.184 120.576 120.400 -0.012 0.000 2.156 50 K HA 0.278 4.592 4.320 -0.009 0.000 0.250 50 K C -1.567 175.030 176.600 -0.006 0.000 0.955 50 K CA -1.189 55.101 56.287 0.004 0.000 0.855 50 K CB 2.215 34.737 32.500 0.036 0.000 1.101 50 K HN -0.211 7.828 8.250 -0.009 0.205 0.434 51 V N 0.607 120.497 119.914 -0.039 0.000 2.495 51 V HA 0.603 4.815 4.120 -0.095 -0.149 0.298 51 V C -0.295 175.708 176.094 -0.151 0.000 1.031 51 V CA -1.233 61.008 62.300 -0.099 0.000 0.871 51 V CB 2.428 34.186 31.823 -0.108 0.000 0.988 51 V HN 0.254 8.424 8.190 -0.034 0.000 0.432 52 G N 5.025 113.676 108.800 -0.248 0.000 2.706 52 G HA2 0.695 4.660 3.960 -0.272 0.000 0.307 52 G HA3 0.695 4.616 3.960 -0.119 -0.032 0.307 52 G C -2.925 171.664 174.900 -0.518 0.000 1.307 52 G CA 0.362 45.292 45.100 -0.282 0.000 0.790 52 G HN -0.051 8.091 8.290 -0.247 0.000 0.503 53 Y N -2.393 117.891 120.300 -0.026 0.000 2.536 53 Y HA 0.837 5.666 4.550 0.148 -0.190 0.347 53 Y C -1.722 174.314 175.900 0.228 0.000 1.000 53 Y CA -2.004 56.149 58.100 0.088 0.000 1.051 53 Y CB 4.985 43.415 38.460 -0.050 0.000 1.259 53 Y HN 0.863 9.067 8.280 0.068 0.117 0.468 54 A N -1.548 121.619 122.820 0.578 0.000 2.498 54 A HA 0.547 5.151 4.320 0.474 0.000 0.298 54 A C -2.041 175.843 177.584 0.500 0.000 1.075 54 A CA -1.730 50.602 52.037 0.491 0.000 0.714 54 A CB 3.257 22.416 19.000 0.264 0.000 1.299 54 A HN 0.169 8.701 8.150 0.636 0.000 0.407 55 S N -0.320 115.545 115.700 0.276 0.000 2.568 55 S HA -0.186 3.730 4.470 -0.922 0.000 0.282 55 S C 0.617 175.219 174.600 0.004 0.000 1.338 55 S CA 0.697 58.796 58.200 -0.169 0.000 1.045 55 S CB 0.822 64.045 63.200 0.037 0.000 0.873 55 S HN 0.490 8.998 8.310 0.330 0.000 0.516 56 K N 2.911 123.219 120.400 -0.153 0.000 2.296 56 K HA -0.192 4.342 4.320 0.357 0.000 0.200 56 K C 0.338 176.954 176.600 0.026 0.000 1.048 56 K CA 2.229 58.566 56.287 0.083 0.000 0.966 56 K CB -0.125 32.359 32.500 -0.028 0.000 0.754 56 K HN 0.257 8.225 8.250 -0.470 0.000 0.466 57 S N -0.496 115.167 115.700 -0.061 0.000 2.368 57 S HA -0.178 4.190 4.470 -0.171 0.000 0.225 57 S C 1.251 175.689 174.600 -0.270 0.000 1.030 57 S CA 2.328 60.416 58.200 -0.186 0.000 0.999 57 S CB -0.255 62.778 63.200 -0.279 0.000 0.844 57 S HN 0.014 8.240 8.310 -0.090 0.029 0.459 58 Y N -4.080 116.203 120.300 -0.028 0.000 2.466 58 Y HA -0.021 4.516 4.550 -0.021 0.000 0.272 58 Y C -0.875 175.015 175.900 -0.018 0.000 1.169 58 Y CA -0.102 57.988 58.100 -0.018 0.000 1.285 58 Y CB 0.428 38.884 38.460 -0.007 0.000 1.078 58 Y HN -0.346 8.114 8.280 0.300 0.000 0.523 59 I N -0.672 119.961 120.570 0.104 0.000 2.404 59 I HA 0.582 4.934 4.170 0.016 -0.172 0.293 59 I C -0.296 175.788 176.117 -0.055 0.000 0.992 59 I CA -2.053 59.262 61.300 0.025 0.000 1.149 59 I CB 2.483 40.512 38.000 0.048 0.000 1.315 59 I HN -0.970 7.105 8.210 0.103 0.197 0.446 60 T N 10.040 124.540 114.554 -0.090 0.000 2.792 60 T HA 0.305 4.598 4.350 -0.095 0.000 0.280 60 T C -1.065 173.545 174.700 -0.151 0.000 0.990 60 T CA -1.002 61.035 62.100 -0.104 0.000 0.960 60 T CB 2.085 70.914 68.868 -0.066 0.000 0.939 60 T HN 0.589 8.784 8.240 -0.074 0.000 0.439 61 I N 5.829 126.294 120.570 -0.175 0.000 2.496 61 I HA -0.072 3.964 4.170 -0.222 0.000 0.285 61 I C -0.661 175.395 176.117 -0.102 0.000 1.080 61 I CA -1.413 59.781 61.300 -0.177 0.000 1.404 61 I CB -0.683 37.218 38.000 -0.165 0.000 1.403 61 I HN 0.424 8.546 8.210 -0.147 0.000 0.539 62 V N 8.033 127.895 119.914 -0.086 0.000 2.439 62 V HA -0.010 4.078 4.120 -0.053 0.000 0.282 62 V C -0.097 175.967 176.094 -0.050 0.000 1.039 62 V CA -0.774 61.492 62.300 -0.057 0.000 0.913 62 V CB 0.579 32.376 31.823 -0.043 0.000 0.983 62 V HN 0.087 8.218 8.190 -0.099 0.000 0.460 63 N N 3.806 122.477 118.700 -0.049 0.000 2.727 63 N HA -0.371 4.330 4.740 -0.064 0.000 0.251 63 N C 0.040 175.523 175.510 -0.045 0.000 1.040 63 N CA 0.689 53.709 53.050 -0.050 0.000 0.712 63 N CB -0.620 37.846 38.487 -0.036 0.000 0.912 63 N HN 0.511 8.860 8.380 -0.051 0.000 0.545 64 E N -0.481 119.689 120.200 -0.049 0.000 3.057 64 E HA -0.128 4.206 4.350 -0.027 0.000 0.314 64 E C 0.081 176.662 176.600 -0.032 0.000 1.433 64 E CA -0.542 55.837 56.400 -0.035 0.000 1.546 64 E CB -2.599 27.082 29.700 -0.032 0.000 1.224 64 E HN 0.307 8.633 8.360 -0.056 0.000 0.483 65 G N 1.170 109.952 108.800 -0.030 0.000 2.143 65 G HA2 -0.356 3.593 3.960 -0.019 0.000 0.248 65 G HA3 -0.356 3.593 3.960 -0.019 0.000 0.248 65 G C 0.080 174.953 174.900 -0.045 0.000 0.991 65 G CA 0.403 45.487 45.100 -0.026 0.000 0.689 65 G HN 0.501 8.778 8.290 -0.029 -0.004 0.522 66 S N 0.012 115.671 115.700 -0.069 0.000 2.584 66 S HA -0.116 4.290 4.470 -0.108 0.000 0.270 66 S C 0.239 174.766 174.600 -0.122 0.000 1.346 66 S CA 0.223 58.356 58.200 -0.112 0.000 1.018 66 S CB 1.084 64.194 63.200 -0.150 0.000 0.899 66 S HN -0.570 7.660 8.310 -0.065 0.041 0.542 67 L N -5.561 115.564 121.223 -0.163 0.000 3.699 67 L HA 0.455 4.705 4.340 -0.149 0.000 0.344 67 L C -1.478 175.218 176.870 -0.290 0.000 1.196 67 L CA 0.353 55.104 54.840 -0.149 0.000 1.202 67 L CB 0.994 43.044 42.059 -0.014 0.000 1.592 67 L HN 0.057 8.181 8.230 -0.176 0.000 0.631 68 E N 0.020 120.034 120.200 -0.310 0.000 2.384 68 E HA -0.086 4.172 4.350 -0.152 0.000 0.266 68 E C -0.622 175.686 176.600 -0.486 0.000 1.012 68 E CA 0.845 57.070 56.400 -0.292 0.000 0.901 68 E CB 0.380 29.916 29.700 -0.273 0.000 0.967 68 E HN -0.306 7.892 8.360 -0.270 0.000 0.435 69 H N 1.912 120.815 119.070 -0.278 0.000 2.621 69 H HA 0.249 4.750 4.556 -0.093 0.000 0.360 69 H C -0.081 174.700 175.328 -0.911 0.000 1.163 69 H CA -0.496 55.316 56.048 -0.394 0.000 1.194 69 H CB 2.442 32.009 29.762 -0.325 0.000 1.649 69 H HN -0.011 8.129 8.280 -0.234 0.000 0.532 70 H N -3.795 115.378 119.070 0.172 0.000 2.529 70 H HA -0.362 4.149 4.556 -0.076 0.000 0.319 70 H C -1.305 174.005 175.328 -0.031 0.000 1.072 70 H CA 0.238 56.293 56.048 0.012 0.000 1.126 70 H CB -2.555 27.228 29.762 0.035 0.000 1.474 70 H HN 0.286 8.621 8.280 0.092 0.000 0.406 71 H N -3.261 115.755 119.070 -0.091 0.000 2.732 71 H HA -0.081 4.445 4.556 -0.051 0.000 0.351 71 H C -0.207 175.081 175.328 -0.066 0.000 1.090 71 H CA 0.055 56.041 56.048 -0.104 0.000 1.431 71 H CB 0.604 30.240 29.762 -0.210 0.000 1.447 71 H HN -0.534 7.674 8.280 -0.094 0.015 0.582 72 H N 2.758 121.731 119.070 -0.161 0.000 2.667 72 H HA 0.176 4.592 4.556 -0.234 0.000 0.353 72 H C -0.914 174.307 175.328 -0.179 0.000 1.072 72 H CA -0.697 55.244 56.048 -0.179 0.000 1.214 72 H CB 1.580 31.308 29.762 -0.057 0.000 1.600 72 H HN 0.112 8.431 8.280 0.066 0.000 0.527 73 H N 2.962 121.759 119.070 -0.455 0.000 2.548 73 H HA 0.110 4.628 4.556 -0.063 0.000 0.331 73 H C 0.518 175.737 175.328 -0.181 0.000 1.093 73 H CA 0.096 56.011 56.048 -0.221 0.000 1.367 73 H CB 0.268 29.941 29.762 -0.147 0.000 1.455 73 H HN 0.354 8.171 8.280 -0.771 0.000 0.519 74 H N 0.000 119.087 119.070 0.028 0.000 0.000 74 H HA 0.000 4.595 4.556 0.065 0.000 0.000 74 H CA 0.000 56.080 56.048 0.054 0.000 0.000 74 H CB 0.000 29.782 29.762 0.034 0.000 0.000 74 H HN 0.000 8.389 8.280 0.182 0.000 0.000