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 2k5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAMNGTITTW FKDKGFGFIK DENGDNRYFH VIKVANPDLI KKDAAVTFEP DATA SEQUENCE TTNNKGLSAY AVKVVPLEHH 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.286 176.300 -0.024 0.000 0.000 1 M CA 0.000 55.301 55.300 0.001 0.000 0.000 1 M CB 0.000 32.613 32.600 0.021 0.000 0.000 2 A N -0.550 122.250 122.820 -0.033 0.000 2.109 2 A HA -0.246 4.269 4.320 -0.111 -0.262 0.556 2 A C -1.435 176.031 177.584 -0.196 0.000 0.434 2 A CA 0.466 52.441 52.037 -0.105 0.000 0.334 2 A CB -0.027 18.929 19.000 -0.073 0.000 3.228 2 A HN 0.147 8.297 8.150 -0.001 0.000 0.445 3 M N 2.347 121.704 119.600 -0.405 0.000 2.664 3 M HA 0.239 4.572 4.480 -0.245 0.000 0.314 3 M C -1.223 174.683 176.300 -0.657 0.000 1.200 3 M CA -1.503 53.539 55.300 -0.431 0.000 0.916 3 M CB 4.181 36.604 32.600 -0.295 0.000 1.717 3 M HN -0.036 7.918 8.290 -0.561 0.000 0.470 4 N N -0.183 118.307 118.700 -0.350 0.000 2.438 4 N HA 0.627 5.381 4.740 -0.323 -0.207 0.282 4 N C -0.725 174.718 175.510 -0.112 0.000 1.037 4 N CA -1.144 51.756 53.050 -0.250 0.000 0.942 4 N CB 1.595 40.006 38.487 -0.126 0.000 1.136 4 N HN 0.118 8.365 8.380 -0.221 0.000 0.481 5 G N 0.037 108.852 108.800 0.025 0.000 2.605 5 G HA2 0.688 4.798 3.960 0.152 0.000 0.296 5 G HA3 0.688 4.956 3.960 0.513 0.000 0.296 5 G C -2.229 172.724 174.900 0.088 0.000 1.304 5 G CA -1.122 44.105 45.100 0.212 0.000 0.941 5 G HN 0.755 8.934 8.290 -0.005 0.108 0.475 6 T N 3.352 117.930 114.554 0.041 0.000 2.823 6 T HA 0.682 5.188 4.350 -0.048 -0.185 0.279 6 T C -0.290 174.362 174.700 -0.080 0.000 0.998 6 T CA -0.801 61.282 62.100 -0.028 0.000 0.994 6 T CB 2.347 71.204 68.868 -0.018 0.000 0.960 6 T HN 0.838 9.019 8.240 0.070 0.101 0.448 7 I N 6.118 126.605 120.570 -0.138 0.000 2.421 7 I HA -0.077 3.950 4.170 -0.237 0.000 0.291 7 I C 0.123 176.186 176.117 -0.091 0.000 1.089 7 I CA 1.123 62.311 61.300 -0.187 0.000 1.354 7 I CB -1.144 36.684 38.000 -0.288 0.000 1.413 7 I HN 0.375 8.505 8.210 -0.133 0.000 0.513 8 T N 7.470 122.002 114.554 -0.036 0.000 3.151 8 T HA 0.218 4.561 4.350 -0.013 0.000 0.239 8 T C 0.844 175.563 174.700 0.032 0.000 0.979 8 T CA 0.332 62.436 62.100 0.006 0.000 1.194 8 T CB 0.855 69.742 68.868 0.031 0.000 0.982 8 T HN 0.090 8.309 8.240 -0.035 0.000 0.428 9 T N 4.924 119.540 114.554 0.103 0.000 2.749 9 T HA 0.219 4.556 4.350 -0.023 0.000 0.287 9 T C -1.965 172.813 174.700 0.130 0.000 0.970 9 T CA 0.359 62.523 62.100 0.107 0.000 0.980 9 T CB 0.970 70.045 68.868 0.345 0.000 0.924 9 T HN -0.321 8.005 8.240 0.143 0.000 0.456 10 W N 8.173 129.242 121.300 -0.385 0.000 3.827 10 W HA 0.119 4.769 4.660 -0.246 -0.138 0.307 10 W C -2.840 173.320 176.519 -0.598 0.000 1.204 10 W CA -0.397 56.727 57.345 -0.368 0.000 1.250 10 W CB 3.026 32.341 29.460 -0.242 0.000 1.281 10 W HN 0.444 8.418 8.180 -0.343 0.000 0.494 11 F N 7.931 127.277 119.950 -1.006 0.000 2.325 11 F HA 0.276 4.457 4.527 -0.576 0.000 0.369 11 F C -0.235 174.799 175.800 -1.275 0.000 1.095 11 F CA -1.213 56.215 58.000 -0.953 0.000 1.082 11 F CB 0.485 38.924 39.000 -0.934 0.000 1.289 11 F HN 0.893 8.555 8.300 -1.064 0.000 0.462 12 K N 5.645 125.618 120.400 -0.712 0.000 2.155 12 K HA -0.294 3.717 4.320 -0.514 0.000 0.203 12 K C 0.074 176.536 176.600 -0.230 0.000 1.052 12 K CA 2.075 58.144 56.287 -0.363 0.000 0.948 12 K CB 0.100 32.660 32.500 0.099 0.000 0.728 12 K HN 0.362 8.355 8.250 -0.428 0.000 0.448 13 D N -2.308 117.975 120.400 -0.195 0.000 2.117 13 D HA -0.224 4.370 4.640 -0.076 0.000 0.197 13 D C 0.785 176.987 176.300 -0.164 0.000 0.987 13 D CA 2.520 56.444 54.000 -0.128 0.000 0.829 13 D CB -0.180 40.568 40.800 -0.088 0.000 0.961 13 D HN 0.054 8.293 8.370 -0.187 0.019 0.460 14 K N -2.573 117.649 120.400 -0.296 0.000 2.121 14 K HA 0.032 4.288 4.320 -0.107 0.000 0.203 14 K C 0.822 177.277 176.600 -0.242 0.000 1.041 14 K CA -0.081 56.050 56.287 -0.260 0.000 0.969 14 K CB 1.417 33.660 32.500 -0.428 0.000 0.799 14 K HN -0.143 7.872 8.250 -0.392 0.000 0.456 15 G N -1.463 107.009 108.800 -0.548 0.000 2.245 15 G HA2 -0.192 3.400 3.960 -0.615 0.000 0.130 15 G HA3 -0.192 3.622 3.960 -0.244 0.000 0.130 15 G C -2.129 172.513 174.900 -0.430 0.000 1.040 15 G CA -0.109 44.698 45.100 -0.488 0.000 0.713 15 G HN 0.277 7.962 8.290 -0.843 0.099 0.488 16 F N -4.878 114.682 119.950 -0.649 0.000 2.685 16 F HA 0.642 5.175 4.527 -0.137 -0.088 0.315 16 F C -2.728 172.870 175.800 -0.338 0.000 1.126 16 F CA -2.700 55.107 58.000 -0.323 0.000 0.950 16 F CB 1.945 40.916 39.000 -0.049 0.000 1.360 16 F HN -0.580 6.909 8.300 -1.352 0.000 0.469 17 G N -2.664 106.229 108.800 0.155 0.000 2.335 17 G HA2 0.335 4.387 3.960 0.154 0.000 0.291 17 G HA3 0.335 4.645 3.960 0.344 -0.144 0.291 17 G C -3.427 171.340 174.900 -0.220 0.000 1.261 17 G CA 0.958 46.124 45.100 0.109 0.000 0.871 17 G HN -0.119 8.203 8.290 0.054 0.000 0.491 18 F N -1.967 118.166 119.950 0.304 0.000 2.557 18 F HA 0.891 5.868 4.527 0.398 -0.211 0.316 18 F C -1.250 174.557 175.800 0.013 0.000 1.141 18 F CA -1.224 56.923 58.000 0.246 0.000 0.922 18 F CB 4.391 43.531 39.000 0.233 0.000 1.194 18 F HN 0.613 8.971 8.300 0.319 0.134 0.443 19 I N 1.589 122.153 120.570 -0.009 0.000 2.433 19 I HA 0.373 4.540 4.170 -0.177 -0.102 0.292 19 I C -1.769 174.352 176.117 0.007 0.000 1.001 19 I CA -1.041 60.070 61.300 -0.316 0.000 1.119 19 I CB 3.346 40.625 38.000 -1.201 0.000 1.289 19 I HN 0.118 8.489 8.210 0.269 0.000 0.438 20 K N 7.401 127.838 120.400 0.062 0.000 2.244 20 K HA 0.599 5.246 4.320 0.184 -0.217 0.260 20 K C -1.077 175.632 176.600 0.182 0.000 0.951 20 K CA -2.139 54.231 56.287 0.140 0.000 0.826 20 K CB 2.861 35.419 32.500 0.096 0.000 1.108 20 K HN 0.186 8.444 8.250 0.012 0.000 0.433 21 D N 6.527 127.085 120.400 0.265 0.000 2.511 21 D HA 0.167 5.022 4.640 0.195 -0.099 0.276 21 D C -0.584 175.786 176.300 0.117 0.000 1.220 21 D CA -0.757 53.378 54.000 0.224 0.000 1.077 21 D CB 1.883 42.853 40.800 0.283 0.000 1.126 21 D HN -0.116 8.426 8.370 0.286 0.000 0.583 22 E N -2.920 117.324 120.200 0.073 0.000 2.476 22 E HA -0.003 4.375 4.350 0.046 0.000 0.199 22 E C 0.007 176.632 176.600 0.041 0.000 1.021 22 E CA 0.021 56.448 56.400 0.044 0.000 0.907 22 E CB 0.806 30.518 29.700 0.021 0.000 0.974 22 E HN 0.097 8.493 8.360 0.060 0.000 0.489 23 N N -1.552 117.179 118.700 0.052 0.000 2.436 23 N HA -0.025 4.734 4.740 0.031 0.000 0.178 23 N C 0.428 175.972 175.510 0.056 0.000 1.026 23 N CA 1.105 54.181 53.050 0.044 0.000 0.880 23 N CB 1.658 40.166 38.487 0.035 0.000 1.061 23 N HN -0.333 8.275 8.380 0.068 -0.187 0.434 24 G N -1.645 107.206 108.800 0.085 0.000 2.754 24 G HA2 0.221 4.219 3.960 0.063 0.000 0.210 24 G HA3 0.221 4.243 3.960 0.103 0.000 0.210 24 G C -1.612 173.338 174.900 0.085 0.000 2.092 24 G CA 0.064 45.215 45.100 0.085 0.000 0.766 24 G HN -0.070 8.856 8.290 0.109 -0.570 0.745 25 D N -1.398 119.069 120.400 0.111 0.000 3.182 25 D HA 0.036 4.725 4.640 0.081 0.000 0.352 25 D C -1.896 174.483 176.300 0.132 0.000 1.421 25 D CA -0.430 53.627 54.000 0.095 0.000 0.912 25 D CB 2.080 42.918 40.800 0.063 0.000 1.461 25 D HN -0.387 8.203 8.370 0.144 -0.133 0.548 26 N N -0.845 117.923 118.700 0.114 0.000 2.520 26 N HA 0.006 5.055 4.740 0.211 -0.182 0.273 26 N C -0.666 174.989 175.510 0.242 0.000 1.155 26 N CA 1.212 54.369 53.050 0.179 0.000 0.967 26 N CB 0.595 39.147 38.487 0.109 0.000 1.092 26 N HN 0.193 8.616 8.380 0.071 0.000 0.457 27 R N 1.021 121.741 120.500 0.368 0.000 2.832 27 R HA 0.282 4.845 4.340 0.235 -0.082 0.271 27 R C -1.752 174.858 176.300 0.516 0.000 0.996 27 R CA -1.586 54.688 56.100 0.291 0.000 0.977 27 R CB 3.790 34.065 30.300 -0.042 0.000 1.168 27 R HN 0.022 8.557 8.270 0.441 0.000 0.482 28 Y N 2.979 123.387 120.300 0.179 0.000 2.480 28 Y HA 0.014 4.606 4.550 0.069 0.000 0.341 28 Y C -2.003 173.830 175.900 -0.112 0.000 1.031 28 Y CA 0.624 58.779 58.100 0.090 0.000 1.295 28 Y CB 0.547 39.045 38.460 0.064 0.000 1.162 28 Y HN 0.446 8.784 8.280 0.283 0.112 0.523 29 F N 6.680 126.330 119.950 -0.500 0.000 2.523 29 F HA 0.364 4.755 4.527 -0.228 0.000 0.329 29 F C -1.177 174.445 175.800 -0.297 0.000 1.061 29 F CA -1.478 56.340 58.000 -0.304 0.000 0.967 29 F CB 4.223 43.155 39.000 -0.114 0.000 1.218 29 F HN 0.431 8.629 8.300 -0.170 0.000 0.480 30 H N 2.140 121.225 119.070 0.024 0.000 2.954 30 H HA 0.286 5.048 4.556 0.125 -0.131 0.361 30 H C 0.065 175.534 175.328 0.236 0.000 1.122 30 H CA -0.905 55.190 56.048 0.078 0.000 1.217 30 H CB 3.770 33.501 29.762 -0.052 0.000 1.776 30 H HN 0.073 8.483 8.280 0.218 0.000 0.533 31 V N 7.649 127.477 119.914 -0.144 0.000 2.439 31 V HA -0.354 3.935 4.120 0.281 0.000 0.253 31 V C 0.736 176.803 176.094 -0.045 0.000 1.074 31 V CA 3.543 65.861 62.300 0.029 0.000 1.076 31 V CB 0.257 32.070 31.823 -0.017 0.000 0.664 31 V HN 1.052 8.919 8.190 -0.353 0.111 0.461 32 I N -2.325 118.152 120.570 -0.156 0.000 2.361 32 I HA -0.335 3.838 4.170 0.006 0.000 0.251 32 I C 0.411 176.574 176.117 0.077 0.000 1.133 32 I CA 2.039 63.349 61.300 0.016 0.000 1.413 32 I CB -0.092 37.989 38.000 0.136 0.000 1.073 32 I HN -0.810 7.065 8.210 -0.489 0.042 0.424 33 K N -2.708 117.764 120.400 0.119 0.000 2.437 33 K HA 0.059 4.445 4.320 0.110 0.000 0.198 33 K C -1.127 175.553 176.600 0.134 0.000 1.024 33 K CA -1.663 54.709 56.287 0.142 0.000 1.148 33 K CB -0.450 32.180 32.500 0.217 0.000 0.860 33 K HN -0.272 8.019 8.250 0.127 0.036 0.515 34 V N -0.915 119.060 119.914 0.102 0.000 2.435 34 V HA 0.278 4.652 4.120 0.100 -0.194 0.290 34 V C -0.653 175.472 176.094 0.051 0.000 1.030 34 V CA -1.238 61.109 62.300 0.078 0.000 0.881 34 V CB 1.328 33.175 31.823 0.041 0.000 0.983 34 V HN -0.520 7.532 8.190 0.086 0.189 0.445 35 A N 7.172 130.019 122.820 0.045 0.000 2.072 35 A HA -0.009 4.331 4.320 0.034 0.000 0.216 35 A C -0.240 177.354 177.584 0.018 0.000 1.156 35 A CA 1.391 53.447 52.037 0.032 0.000 0.701 35 A CB 1.061 20.079 19.000 0.031 0.000 0.816 35 A HN 0.657 8.839 8.150 0.054 0.000 0.458 36 N N -4.249 114.453 118.700 0.005 0.000 2.752 36 N HA 0.324 5.065 4.740 0.001 0.000 0.260 36 N C -2.122 173.364 175.510 -0.040 0.000 1.562 36 N CA -2.790 50.254 53.050 -0.012 0.000 0.788 36 N CB -0.621 37.856 38.487 -0.017 0.000 1.192 36 N HN -0.333 8.021 8.380 0.004 0.028 0.503 37 P HA -0.005 4.361 4.420 -0.090 0.000 0.227 37 P C 0.533 177.824 177.300 -0.015 0.000 1.161 37 P CA 1.412 64.501 63.100 -0.020 0.000 0.788 37 P CB 0.219 31.955 31.700 0.060 0.000 0.822 38 D N -2.731 117.661 120.400 -0.013 0.000 2.355 38 D HA -0.061 4.596 4.640 0.028 0.000 0.218 38 D C 0.494 176.739 176.300 -0.093 0.000 1.004 38 D CA 1.075 55.062 54.000 -0.021 0.000 0.880 38 D CB -0.237 40.553 40.800 -0.017 0.000 0.911 38 D HN 0.270 8.600 8.370 -0.009 0.035 0.528 39 L N -2.507 118.647 121.223 -0.115 0.000 2.567 39 L HA -0.025 4.224 4.340 -0.153 0.000 0.225 39 L C -0.148 176.610 176.870 -0.188 0.000 1.119 39 L CA -0.564 54.190 54.840 -0.143 0.000 0.871 39 L CB 0.667 42.658 42.059 -0.113 0.000 1.036 39 L HN -0.884 7.225 8.230 -0.096 0.063 0.459 40 I N 1.224 121.642 120.570 -0.254 0.000 2.494 40 I HA -0.277 3.632 4.170 -0.435 0.000 0.289 40 I C -1.188 174.694 176.117 -0.392 0.000 1.106 40 I CA 1.212 62.233 61.300 -0.464 0.000 1.369 40 I CB -0.951 36.520 38.000 -0.881 0.000 1.410 40 I HN -0.868 7.031 8.210 -0.205 0.188 0.523 41 K N 5.545 125.758 120.400 -0.312 0.000 2.482 41 K HA 0.151 4.392 4.320 -0.131 0.000 0.257 41 K C -1.464 175.034 176.600 -0.171 0.000 0.969 41 K CA -2.346 53.831 56.287 -0.182 0.000 0.842 41 K CB 3.259 35.691 32.500 -0.113 0.000 1.359 41 K HN -0.244 7.820 8.250 -0.309 0.000 0.441 42 K N 2.706 123.051 120.400 -0.093 0.000 2.489 42 K HA -0.357 4.036 4.320 -0.089 -0.126 0.278 42 K C 0.620 177.173 176.600 -0.077 0.000 1.000 42 K CA 2.147 58.389 56.287 -0.074 0.000 1.012 42 K CB -0.352 32.126 32.500 -0.037 0.000 0.903 42 K HN 0.101 8.321 8.250 -0.051 0.000 0.485 43 D N 1.800 122.154 120.400 -0.077 0.000 2.946 43 D HA -0.445 4.162 4.640 -0.054 0.000 0.202 43 D C -1.624 174.630 176.300 -0.076 0.000 1.068 43 D CA 1.672 55.634 54.000 -0.063 0.000 1.011 43 D CB -0.684 40.089 40.800 -0.046 0.000 1.105 43 D HN 0.676 8.894 8.370 -0.081 0.104 0.425 44 A N -2.897 119.860 122.820 -0.105 0.000 2.304 44 A HA 0.103 4.368 4.320 -0.092 0.000 0.271 44 A C -1.851 175.668 177.584 -0.107 0.000 1.091 44 A CA -0.425 51.545 52.037 -0.111 0.000 0.812 44 A CB 1.584 20.500 19.000 -0.141 0.000 1.056 44 A HN -0.634 7.354 8.150 -0.125 0.087 0.489 45 A N -0.002 122.765 122.820 -0.087 0.000 2.301 45 A HA 1.046 5.525 4.320 -0.057 -0.193 0.312 45 A C -1.172 176.373 177.584 -0.065 0.000 1.182 45 A CA -1.974 50.024 52.037 -0.066 0.000 0.826 45 A CB 1.626 20.594 19.000 -0.053 0.000 1.134 45 A HN 0.473 8.571 8.150 -0.086 0.000 0.501 46 V N -2.325 117.571 119.914 -0.031 0.000 3.102 46 V HA 0.983 5.182 4.120 -0.021 -0.092 0.312 46 V C -1.552 174.554 176.094 0.020 0.000 1.135 46 V CA -2.972 59.334 62.300 0.009 0.000 1.022 46 V CB 4.133 35.970 31.823 0.023 0.000 1.056 46 V HN 0.887 9.073 8.190 -0.006 0.000 0.436 47 T N -1.883 112.684 114.554 0.021 0.000 2.876 47 T HA 1.079 5.408 4.350 -0.435 -0.240 0.289 47 T C -0.871 173.849 174.700 0.034 0.000 1.014 47 T CA -2.274 59.738 62.100 -0.147 0.000 0.986 47 T CB 2.926 71.720 68.868 -0.123 0.000 1.021 47 T HN 0.657 8.932 8.240 0.059 0.000 0.458 48 F N -1.624 118.385 119.950 0.099 0.000 2.686 48 F HA 0.824 5.612 4.527 0.114 -0.193 0.311 48 F C -1.970 173.876 175.800 0.077 0.000 1.128 48 F CA -2.382 55.692 58.000 0.124 0.000 0.946 48 F CB 3.009 42.154 39.000 0.241 0.000 1.336 48 F HN 0.227 8.010 8.300 -0.862 0.000 0.457 49 E N -0.994 119.389 120.200 0.304 0.000 2.266 49 E HA 0.497 4.919 4.350 0.120 0.000 0.277 49 E C -1.752 174.956 176.600 0.179 0.000 1.018 49 E CA -3.215 53.297 56.400 0.186 0.000 0.840 49 E CB 0.709 30.508 29.700 0.164 0.000 1.082 49 E HN 0.634 9.191 8.360 0.329 0.000 0.395 50 P HA 0.286 4.754 4.420 0.080 0.000 0.279 50 P C -0.685 176.591 177.300 -0.040 0.000 1.239 50 P CA -0.624 62.514 63.100 0.063 0.000 0.789 50 P CB 1.213 32.959 31.700 0.077 0.000 0.933 51 T N 2.070 116.540 114.554 -0.140 0.000 2.693 51 T HA 0.267 4.578 4.350 -0.066 0.000 0.304 51 T C -1.943 172.663 174.700 -0.156 0.000 1.471 51 T CA -0.959 61.036 62.100 -0.175 0.000 0.993 51 T CB 0.804 69.430 68.868 -0.404 0.000 1.554 51 T HN 0.048 8.200 8.240 -0.146 0.000 0.496 52 T N 2.023 116.517 114.554 -0.100 0.000 2.932 52 T HA 0.280 4.593 4.350 -0.062 0.000 0.289 52 T C -1.788 172.884 174.700 -0.047 0.000 1.039 52 T CA -0.572 61.493 62.100 -0.058 0.000 1.024 52 T CB 1.784 70.642 68.868 -0.017 0.000 1.090 52 T HN 0.052 8.252 8.240 -0.067 0.000 0.496 53 N N 1.763 120.445 118.700 -0.030 0.000 2.509 53 N HA 0.158 4.900 4.740 0.005 0.000 0.280 53 N C -1.253 174.241 175.510 -0.027 0.000 1.306 53 N CA -1.511 51.529 53.050 -0.016 0.000 0.782 53 N CB 3.309 41.792 38.487 -0.007 0.000 1.493 53 N HN 0.329 8.692 8.380 -0.028 0.000 0.498 54 N N -0.506 118.170 118.700 -0.041 0.000 2.188 54 N HA -0.187 4.532 4.740 -0.034 0.000 0.184 54 N C 0.695 176.163 175.510 -0.070 0.000 1.018 54 N CA 1.996 55.015 53.050 -0.052 0.000 0.858 54 N CB 0.355 38.806 38.487 -0.060 0.000 0.989 54 N HN 0.113 8.469 8.380 -0.039 0.000 0.426 55 K N -2.915 117.419 120.400 -0.111 0.000 2.404 55 K HA 0.138 4.402 4.320 -0.093 0.000 0.194 55 K C -0.177 176.387 176.600 -0.059 0.000 1.023 55 K CA 0.241 56.459 56.287 -0.116 0.000 1.094 55 K CB 0.862 33.228 32.500 -0.223 0.000 0.841 55 K HN -0.236 8.280 8.250 -0.139 -0.349 0.523 56 G N -1.455 107.325 108.800 -0.034 0.000 2.553 56 G HA2 -0.135 3.822 3.960 -0.005 0.000 0.106 56 G HA3 -0.135 3.840 3.960 0.026 0.000 0.106 56 G C -2.416 172.489 174.900 0.009 0.000 1.126 56 G CA -0.274 44.827 45.100 0.002 0.000 1.075 56 G HN -1.045 7.035 8.290 -0.043 0.183 0.472 57 L N 0.869 122.113 121.223 0.034 0.000 2.352 57 L HA 0.336 4.661 4.340 -0.024 0.000 0.269 57 L C -1.030 175.828 176.870 -0.020 0.000 1.034 57 L CA -0.891 53.951 54.840 0.003 0.000 0.806 57 L CB 2.322 44.393 42.059 0.019 0.000 1.244 57 L HN 0.301 8.569 8.230 0.063 0.000 0.447 58 S N -1.482 114.125 115.700 -0.155 0.000 2.671 58 S HA 0.568 5.021 4.470 -0.340 -0.187 0.277 58 S C -2.072 172.187 174.600 -0.569 0.000 1.165 58 S CA -1.067 56.929 58.200 -0.340 0.000 0.822 58 S CB 3.289 66.332 63.200 -0.262 0.000 1.150 58 S HN 0.298 8.512 8.310 -0.160 0.000 0.479 59 A N -1.344 120.955 122.820 -0.868 0.000 2.498 59 A HA 0.911 5.106 4.320 -0.486 -0.166 0.298 59 A C -2.079 175.194 177.584 -0.519 0.000 1.075 59 A CA -1.114 50.493 52.037 -0.718 0.000 0.714 59 A CB 3.384 21.828 19.000 -0.926 0.000 1.299 59 A HN -0.233 7.332 8.150 -0.974 0.000 0.407 60 Y N -0.111 120.165 120.300 -0.040 0.000 2.659 60 Y HA 0.160 4.703 4.550 -0.012 0.000 0.333 60 Y C -0.311 175.645 175.900 0.093 0.000 1.064 60 Y CA -2.373 55.736 58.100 0.016 0.000 1.141 60 Y CB 2.659 41.133 38.460 0.023 0.000 1.316 60 Y HN -0.075 8.174 8.280 -0.051 0.000 0.509 61 A N -2.726 120.257 122.820 0.272 0.000 2.466 61 A HA -0.305 4.099 4.320 0.139 0.000 0.295 61 A C -1.276 176.432 177.584 0.205 0.000 1.465 61 A CA 0.813 52.960 52.037 0.184 0.000 0.744 61 A CB -1.956 17.134 19.000 0.151 0.000 1.098 61 A HN 0.652 8.960 8.150 0.264 0.000 0.402 62 V N 1.285 121.332 119.914 0.222 0.000 2.432 62 V HA 0.264 4.771 4.120 0.357 -0.174 0.271 62 V C -0.522 175.658 176.094 0.143 0.000 1.046 62 V CA 0.681 63.138 62.300 0.262 0.000 0.945 62 V CB 0.425 32.437 31.823 0.316 0.000 0.992 62 V HN -0.065 8.247 8.190 0.202 0.000 0.471 63 K N 7.487 127.959 120.400 0.120 0.000 2.376 63 K HA 0.760 5.308 4.320 0.032 -0.209 0.257 63 K C -1.412 175.199 176.600 0.018 0.000 0.939 63 K CA -3.018 53.299 56.287 0.050 0.000 0.809 63 K CB 2.202 34.725 32.500 0.038 0.000 1.121 63 K HN 0.736 9.083 8.250 0.161 0.000 0.425 64 V N 4.632 124.530 119.914 -0.027 0.000 2.834 64 V HA -0.079 4.001 4.120 -0.067 0.000 0.301 64 V C 0.114 176.184 176.094 -0.041 0.000 1.066 64 V CA -0.957 61.305 62.300 -0.063 0.000 1.052 64 V CB 0.663 32.416 31.823 -0.116 0.000 1.021 64 V HN 0.679 9.260 8.190 -0.031 -0.409 0.480 65 V N 6.958 126.841 119.914 -0.052 0.000 2.240 65 V HA 0.328 4.440 4.120 -0.014 0.000 0.265 65 V C -1.849 174.207 176.094 -0.063 0.000 1.073 65 V CA -2.843 59.433 62.300 -0.040 0.000 0.857 65 V CB -0.005 31.794 31.823 -0.042 0.000 1.114 65 V HN 0.325 8.474 8.190 -0.068 0.000 0.469 66 P HA 0.111 4.458 4.420 -0.121 0.000 0.279 66 P C 0.199 177.391 177.300 -0.181 0.000 1.239 66 P CA -0.816 62.216 63.100 -0.113 0.000 0.789 66 P CB 1.197 32.845 31.700 -0.085 0.000 0.933 67 L N -0.331 120.773 121.223 -0.198 0.000 2.554 67 L HA 0.093 4.320 4.340 -0.189 0.000 0.226 67 L C 0.665 177.343 176.870 -0.320 0.000 1.137 67 L CA 0.834 55.547 54.840 -0.212 0.000 0.863 67 L CB 0.238 42.209 42.059 -0.147 0.000 0.985 67 L HN 0.130 8.256 8.230 -0.174 0.000 0.451 68 E N -2.538 117.406 120.200 -0.426 0.000 2.433 68 E HA 0.173 4.201 4.350 -0.537 0.000 0.278 68 E C -1.403 174.842 176.600 -0.592 0.000 0.976 68 E CA -0.654 55.419 56.400 -0.546 0.000 0.793 68 E CB 2.757 32.120 29.700 -0.561 0.000 1.311 68 E HN -0.510 7.568 8.360 -0.363 0.064 0.460 69 H N 0.220 119.161 119.070 -0.216 0.000 2.675 69 H HA 0.392 4.897 4.556 -0.085 0.000 0.258 69 H C -0.990 174.379 175.328 0.069 0.000 1.271 69 H CA -0.555 55.449 56.048 -0.073 0.000 1.462 69 H CB 0.179 29.940 29.762 -0.002 0.000 1.467 69 H HN 0.324 8.421 8.280 -0.305 0.000 0.501 70 H N 2.287 121.447 119.070 0.149 0.000 2.472 70 H HA 0.231 4.878 4.556 0.152 0.000 0.338 70 H C -0.497 174.946 175.328 0.191 0.000 1.133 70 H CA -1.558 54.571 56.048 0.134 0.000 1.216 70 H CB 1.549 31.359 29.762 0.080 0.000 1.497 70 H HN 0.262 8.579 8.280 0.060 0.000 0.500 71 H N 1.920 121.172 119.070 0.303 0.000 2.722 71 H HA 0.030 4.715 4.556 0.216 0.000 0.328 71 H C -0.946 174.554 175.328 0.287 0.000 1.067 71 H CA -0.147 56.039 56.048 0.231 0.000 1.447 71 H CB 0.582 30.419 29.762 0.126 0.000 1.469 71 H HN 0.276 8.710 8.280 0.256 0.000 0.544 72 H N 4.092 123.261 119.070 0.165 0.000 2.854 72 H HA 0.225 4.828 4.556 0.079 0.000 0.275 72 H C -1.301 174.170 175.328 0.239 0.000 1.198 72 H CA -0.041 56.086 56.048 0.132 0.000 1.489 72 H CB -0.144 29.668 29.762 0.083 0.000 1.519 72 H HN 0.323 8.839 8.280 0.394 0.000 0.503 73 H N 3.605 122.777 119.070 0.170 0.000 3.123 73 H HA -0.010 4.638 4.556 0.154 0.000 0.346 73 H C -1.432 173.976 175.328 0.134 0.000 1.138 73 H CA -0.170 55.968 56.048 0.151 0.000 1.273 73 H CB 1.695 31.536 29.762 0.132 0.000 1.926 73 H HN 0.279 8.707 8.280 0.246 0.000 0.524 74 H N 0.000 118.787 119.070 -0.471 0.000 0.000 74 H HA 0.000 4.462 4.556 -0.157 0.000 0.000 74 H CA 0.000 55.852 56.048 -0.327 0.000 0.000 74 H CB 0.000 29.622 29.762 -0.233 0.000 0.000 74 H HN 0.000 8.034 8.280 -0.409 0.000 0.000