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 1vnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLVKKSD GcKYDcFWLG KNEHcNTEcK AKNQGGSYGY cYAFAcWcEG DATA SEQUENCE LPESTPTYPL PNKSc 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 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 1 K C 0.000 176.560 176.600 -0.067 0.000 0.988 1 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 1 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 2 E N 3.018 123.159 120.200 -0.098 0.000 2.232 2 E HA 0.938 5.287 4.350 -0.285 -0.170 0.264 2 E C -0.593 175.656 176.600 -0.585 0.000 0.973 2 E CA -1.744 54.476 56.400 -0.299 0.000 0.849 2 E CB 2.089 31.782 29.700 -0.012 0.000 1.198 2 E HN 0.171 8.499 8.360 -0.053 0.000 0.407 3 G N -2.342 105.850 108.800 -1.013 0.000 2.466 3 G HA2 0.130 3.627 3.960 -0.771 0.000 0.291 3 G HA3 0.130 3.829 3.960 -0.435 0.000 0.291 3 G C -2.817 171.568 174.900 -0.857 0.000 1.460 3 G CA 0.633 45.260 45.100 -0.788 0.000 0.791 3 G HN -0.227 7.266 8.290 -1.329 0.000 0.505 4 Y N 0.292 120.366 120.300 -0.377 0.000 2.328 4 Y HA 0.530 5.111 4.550 -0.262 -0.188 0.337 4 Y C 0.361 176.224 175.900 -0.062 0.000 1.008 4 Y CA -0.893 57.089 58.100 -0.197 0.000 1.129 4 Y CB 1.102 39.531 38.460 -0.051 0.000 1.185 4 Y HN 0.246 8.434 8.280 -0.153 0.000 0.476 5 L N 2.556 123.895 121.223 0.193 0.000 2.424 5 L HA -0.154 4.257 4.340 0.119 0.000 0.274 5 L C -0.506 176.469 176.870 0.175 0.000 1.284 5 L CA 1.405 56.355 54.840 0.185 0.000 0.819 5 L CB 0.365 42.604 42.059 0.300 0.000 1.081 5 L HN 0.051 8.408 8.230 0.212 0.000 0.577 6 V N -2.433 117.553 119.914 0.121 0.000 2.924 6 V HA 0.023 4.136 4.120 -0.009 0.002 0.300 6 V C -2.178 173.853 176.094 -0.105 0.000 1.227 6 V CA -1.635 60.678 62.300 0.021 0.000 0.954 6 V CB 3.746 35.623 31.823 0.089 0.000 1.055 6 V HN -0.101 8.153 8.190 0.106 0.000 0.429 7 K N 6.864 127.157 120.400 -0.179 0.000 2.351 7 K HA -0.023 4.010 4.320 -0.478 0.000 0.287 7 K C 0.133 176.648 176.600 -0.142 0.000 1.068 7 K CA 0.135 56.254 56.287 -0.279 0.000 0.998 7 K CB 0.415 32.781 32.500 -0.224 0.000 0.968 7 K HN 0.085 8.260 8.250 -0.124 0.000 0.464 8 K N 5.393 125.712 120.400 -0.135 0.000 2.360 8 K HA -0.444 3.854 4.320 -0.036 0.000 0.201 8 K C 0.774 177.342 176.600 -0.053 0.000 1.046 8 K CA 3.039 59.286 56.287 -0.066 0.000 0.940 8 K CB -0.255 32.210 32.500 -0.059 0.000 0.748 8 K HN 0.230 8.369 8.250 -0.186 0.000 0.465 9 S N -1.290 114.366 115.700 -0.074 0.000 2.426 9 S HA -0.346 4.099 4.470 -0.042 0.000 0.220 9 S C 1.604 176.187 174.600 -0.028 0.000 1.040 9 S CA 2.943 61.113 58.200 -0.050 0.000 1.094 9 S CB -0.581 62.583 63.200 -0.060 0.000 1.072 9 S HN 0.126 8.306 8.310 -0.112 0.062 0.415 10 D N -2.809 117.576 120.400 -0.024 0.000 2.422 10 D HA -0.030 4.610 4.640 0.000 0.000 0.218 10 D C 1.130 177.442 176.300 0.020 0.000 1.047 10 D CA 0.275 54.274 54.000 -0.002 0.000 0.885 10 D CB 1.657 42.456 40.800 -0.002 0.000 1.035 10 D HN -0.127 8.220 8.370 -0.038 0.000 0.502 11 G N -0.387 108.422 108.800 0.016 0.000 2.421 11 G HA2 -0.285 3.762 3.960 0.074 0.000 0.188 11 G HA3 -0.285 3.747 3.960 0.120 0.000 0.188 11 G C -0.746 174.184 174.900 0.051 0.000 1.001 11 G CA -0.306 44.840 45.100 0.076 0.000 0.693 11 G HN -0.434 7.846 8.290 -0.016 0.000 0.479 12 c N 2.102 120.693 118.600 -0.015 0.000 2.465 12 c HA -0.177 4.324 4.570 -0.115 0.000 0.402 12 c C 0.520 174.463 174.090 -0.245 0.000 1.448 12 c CA -0.330 55.932 56.329 -0.112 0.000 1.589 12 c CB -1.058 41.413 42.510 -0.065 0.000 2.535 12 c HN -0.359 8.088 8.230 -0.003 -0.219 0.600 13 K N 4.441 124.514 120.400 -0.544 0.000 2.591 13 K HA -0.315 3.682 4.320 -0.538 0.000 0.280 13 K C -0.748 175.786 176.600 -0.109 0.000 0.964 13 K CA 0.990 56.978 56.287 -0.497 0.000 1.014 13 K CB 0.165 32.314 32.500 -0.585 0.000 0.877 13 K HN 0.145 7.967 8.250 -0.713 0.000 0.502 14 Y N 4.044 124.248 120.300 -0.160 0.000 2.436 14 Y HA -0.182 4.331 4.550 -0.062 0.000 0.336 14 Y C -0.895 174.973 175.900 -0.053 0.000 1.049 14 Y CA -0.788 57.271 58.100 -0.068 0.000 1.294 14 Y CB 0.008 38.463 38.460 -0.009 0.000 1.179 14 Y HN -0.267 7.956 8.280 0.082 0.107 0.520 15 D N 6.420 126.955 120.400 0.225 0.000 2.437 15 D HA 0.523 5.350 4.640 0.007 -0.184 0.259 15 D C -1.235 175.026 176.300 -0.066 0.000 1.118 15 D CA -1.585 52.439 54.000 0.042 0.000 1.017 15 D CB 2.879 43.717 40.800 0.063 0.000 1.120 15 D HN -0.109 8.528 8.370 0.445 0.000 0.541 16 c N -1.366 117.276 118.600 0.071 0.000 3.336 16 c HA 0.324 4.913 4.570 0.031 0.000 0.339 16 c C -2.373 171.948 174.090 0.386 0.000 1.468 16 c CA -1.023 55.368 56.329 0.103 0.000 1.287 16 c CB 2.113 44.624 42.510 0.001 0.000 1.682 16 c HN 0.227 8.487 8.230 0.186 0.081 0.451 17 F N 0.461 120.536 119.950 0.208 0.000 2.043 17 F HA 0.147 4.975 4.527 0.501 0.000 0.236 17 F C -1.240 174.749 175.800 0.315 0.000 1.117 17 F CA 0.261 58.456 58.000 0.325 0.000 1.263 17 F CB 1.247 40.390 39.000 0.239 0.000 1.642 17 F HN -0.063 8.451 8.300 0.356 0.000 0.518 18 W N 3.395 124.697 121.300 0.003 0.000 2.520 18 W HA -0.132 4.323 4.660 -0.341 0.000 0.337 18 W C -1.258 175.181 176.519 -0.133 0.000 1.406 18 W CA 0.756 58.018 57.345 -0.139 0.000 1.318 18 W CB 0.160 29.648 29.460 0.046 0.000 1.338 18 W HN -0.262 8.324 8.180 0.677 0.000 0.570 19 L N 6.786 127.520 121.223 -0.814 0.000 2.479 19 L HA 0.064 4.135 4.340 -0.448 0.000 0.249 19 L C 0.528 176.837 176.870 -0.935 0.000 1.178 19 L CA -0.034 54.364 54.840 -0.737 0.000 0.811 19 L CB 0.955 42.602 42.059 -0.687 0.000 1.187 19 L HN -0.420 7.289 8.230 -0.869 0.000 0.480 20 G N -1.808 106.674 108.800 -0.530 0.000 2.503 20 G HA2 -0.316 3.436 3.960 -0.348 0.000 0.235 20 G HA3 -0.316 3.327 3.960 -0.528 0.000 0.235 20 G C -1.509 173.279 174.900 -0.187 0.000 1.179 20 G CA -0.293 44.559 45.100 -0.413 0.000 0.944 20 G HN -0.122 7.944 8.290 -0.373 0.000 0.580 21 K N 2.975 123.315 120.400 -0.099 0.000 2.098 21 K HA 0.130 4.517 4.320 0.112 0.000 0.257 21 K C -1.569 175.109 176.600 0.131 0.000 0.999 21 K CA -0.092 56.233 56.287 0.062 0.000 0.924 21 K CB 1.287 33.837 32.500 0.084 0.000 1.028 21 K HN 0.158 8.334 8.250 -0.124 0.000 0.466 22 N N -0.545 118.259 118.700 0.174 0.000 2.494 22 N HA 0.238 5.142 4.740 0.274 0.000 0.270 22 N C -0.470 175.149 175.510 0.183 0.000 1.285 22 N CA -0.371 52.809 53.050 0.216 0.000 0.812 22 N CB 3.195 41.807 38.487 0.209 0.000 1.557 22 N HN 0.175 8.659 8.380 0.172 0.000 0.487 23 E N -0.224 120.086 120.200 0.182 0.000 2.364 23 E HA -0.025 4.386 4.350 0.101 0.000 0.196 23 E C 0.534 177.188 176.600 0.090 0.000 0.990 23 E CA 0.625 57.095 56.400 0.116 0.000 0.886 23 E CB 0.496 30.248 29.700 0.087 0.000 0.866 23 E HN 0.457 8.947 8.360 0.217 0.000 0.493 24 H N -0.037 119.097 119.070 0.107 0.000 2.317 24 H HA -0.056 4.560 4.556 0.099 0.000 0.304 24 H C 1.940 177.329 175.328 0.102 0.000 1.067 24 H CA 3.497 59.608 56.048 0.104 0.000 1.352 24 H CB 0.296 30.124 29.762 0.111 0.000 1.398 24 H HN -0.219 8.234 8.280 0.289 0.000 0.510 25 c N -1.034 117.709 118.600 0.237 0.000 2.446 25 c HA -0.171 4.507 4.570 0.180 0.000 0.277 25 c C 1.965 176.133 174.090 0.130 0.000 1.275 25 c CA 2.854 59.278 56.329 0.158 0.000 1.727 25 c CB -1.137 41.432 42.510 0.099 0.000 2.010 25 c HN 0.354 8.728 8.230 0.240 0.000 0.486 26 N N -2.843 115.934 118.700 0.129 0.000 2.364 26 N HA -0.251 4.555 4.740 0.111 0.000 0.183 26 N C 1.397 176.950 175.510 0.072 0.000 1.022 26 N CA 3.364 56.479 53.050 0.108 0.000 0.883 26 N CB 0.033 38.593 38.487 0.120 0.000 0.965 26 N HN 0.148 8.616 8.380 0.146 0.000 0.438 27 T N 1.456 116.048 114.554 0.063 0.000 2.818 27 T HA -0.204 4.158 4.350 0.019 0.000 0.246 27 T C 1.299 176.025 174.700 0.043 0.000 1.036 27 T CA 3.690 65.807 62.100 0.028 0.000 1.160 27 T CB -0.081 68.774 68.868 -0.022 0.000 0.869 27 T HN -0.856 7.271 8.240 0.082 0.162 0.419 28 E N 1.475 121.722 120.200 0.077 0.000 2.114 28 E HA -0.356 4.037 4.350 0.072 0.000 0.199 28 E C 2.775 179.417 176.600 0.070 0.000 1.008 28 E CA 3.167 59.623 56.400 0.094 0.000 0.810 28 E CB 0.080 29.882 29.700 0.169 0.000 0.739 28 E HN -0.443 7.975 8.360 0.097 0.000 0.456 29 c N -2.026 116.616 118.600 0.071 0.000 2.446 29 c HA -0.254 4.339 4.570 0.038 0.000 0.277 29 c C 1.315 175.417 174.090 0.020 0.000 1.275 29 c CA 3.245 59.600 56.329 0.043 0.000 1.727 29 c CB -0.863 41.673 42.510 0.044 0.000 2.010 29 c HN -0.317 7.961 8.230 0.089 0.005 0.486 30 K N -1.249 119.162 120.400 0.018 0.000 2.442 30 K HA -0.097 4.434 4.320 -0.018 -0.222 0.198 30 K C 0.169 176.768 176.600 -0.002 0.000 1.042 30 K CA 1.271 57.556 56.287 -0.004 0.000 0.958 30 K CB -0.017 32.479 32.500 -0.006 0.000 0.766 30 K HN -0.756 7.434 8.250 0.031 0.079 0.474 31 A N -0.666 122.160 122.820 0.009 0.000 2.547 31 A HA -0.133 4.189 4.320 0.005 0.000 0.233 31 A C -0.361 177.224 177.584 0.001 0.000 1.067 31 A CA 0.883 52.924 52.037 0.008 0.000 0.763 31 A CB 0.609 19.619 19.000 0.018 0.000 1.007 31 A HN -0.442 7.522 8.150 0.020 0.198 0.506 32 K N 0.495 120.894 120.400 -0.001 0.000 2.525 32 K HA -0.211 4.105 4.320 -0.008 0.000 0.192 32 K C -0.169 176.430 176.600 -0.003 0.000 1.029 32 K CA 1.971 58.255 56.287 -0.004 0.000 1.029 32 K CB -0.419 32.078 32.500 -0.004 0.000 0.814 32 K HN 0.453 8.703 8.250 0.000 0.000 0.503 33 N N -3.566 115.134 118.700 0.001 0.000 2.412 33 N HA -0.112 4.628 4.740 -0.001 0.000 0.184 33 N C -0.183 175.327 175.510 -0.000 0.000 1.101 33 N CA 0.564 53.615 53.050 0.001 0.000 0.881 33 N CB -1.258 37.233 38.487 0.006 0.000 0.969 33 N HN -0.234 8.058 8.380 0.004 0.090 0.459 34 Q N -2.054 117.745 119.800 -0.001 0.000 2.631 34 Q HA 0.226 4.561 4.340 -0.008 0.000 0.220 34 Q C 0.450 176.443 176.000 -0.012 0.000 0.819 34 Q CA 0.897 56.696 55.803 -0.006 0.000 0.914 34 Q CB 3.208 31.945 28.738 -0.002 0.000 1.248 34 Q HN -0.670 7.545 8.270 -0.001 0.055 0.629 35 G N -2.198 106.594 108.800 -0.013 0.000 2.179 35 G HA2 -0.317 3.631 3.960 -0.021 0.000 0.220 35 G HA3 -0.317 3.632 3.960 -0.018 0.000 0.220 35 G C -0.355 174.529 174.900 -0.026 0.000 0.990 35 G CA -0.242 44.846 45.100 -0.019 0.000 0.646 35 G HN -0.543 7.741 8.290 -0.010 0.000 0.517 36 G N -0.448 108.339 108.800 -0.023 0.000 2.491 36 G HA2 -0.008 3.971 3.960 -0.020 0.000 0.242 36 G HA3 -0.008 3.942 3.960 -0.016 0.000 0.242 36 G C -0.648 174.226 174.900 -0.044 0.000 1.266 36 G CA -0.433 44.654 45.100 -0.023 0.000 0.844 36 G HN -0.720 7.497 8.290 -0.017 0.063 0.571 37 S N 4.115 119.771 115.700 -0.074 0.000 2.591 37 S HA -0.034 4.338 4.470 -0.164 0.000 0.235 37 S C 0.329 174.784 174.600 -0.241 0.000 1.074 37 S CA 0.835 58.911 58.200 -0.206 0.000 0.925 37 S CB 1.575 64.574 63.200 -0.336 0.000 0.818 37 S HN -0.363 7.924 8.310 -0.039 0.000 0.535 38 Y N 1.143 121.475 120.300 0.054 0.000 2.458 38 Y HA 0.107 4.713 4.550 0.093 0.000 0.322 38 Y C -0.772 175.172 175.900 0.075 0.000 1.259 38 Y CA 0.765 58.917 58.100 0.088 0.000 1.302 38 Y CB 1.948 40.478 38.460 0.116 0.000 1.314 38 Y HN -0.982 7.323 8.280 0.041 0.000 0.509 39 G N -2.904 106.090 108.800 0.323 0.000 2.402 39 G HA2 0.242 4.291 3.960 -0.083 0.000 0.301 39 G HA3 0.242 4.244 3.960 0.070 0.000 0.301 39 G C -2.938 172.055 174.900 0.155 0.000 1.615 39 G CA 0.651 45.803 45.100 0.087 0.000 0.889 39 G HN -0.126 8.445 8.290 0.469 0.000 0.647 40 Y N -2.488 117.922 120.300 0.183 0.000 2.982 40 Y HA 0.394 5.006 4.550 0.104 0.000 0.312 40 Y C -3.241 172.753 175.900 0.156 0.000 1.601 40 Y CA -1.923 56.253 58.100 0.126 0.000 1.092 40 Y CB 0.466 38.970 38.460 0.072 0.000 1.918 40 Y HN 0.072 8.012 8.280 -0.565 0.000 0.425 41 c N -0.121 118.750 118.600 0.451 0.000 2.329 41 c HA 0.717 5.689 4.570 0.262 -0.245 0.329 41 c C -0.517 173.852 174.090 0.465 0.000 1.275 41 c CA -1.723 54.787 56.329 0.302 0.000 1.726 41 c CB 0.619 43.175 42.510 0.076 0.000 2.291 41 c HN 0.068 8.560 8.230 0.436 0.000 0.514 42 Y N 9.030 129.499 120.300 0.281 0.000 2.931 42 Y HA 0.052 4.712 4.550 0.183 0.000 0.330 42 Y C -0.490 175.427 175.900 0.028 0.000 1.115 42 Y CA -1.204 57.040 58.100 0.239 0.000 1.283 42 Y CB -0.658 38.078 38.460 0.461 0.000 1.215 42 Y HN 0.031 8.513 8.280 0.517 0.108 0.534 43 A N 8.289 130.907 122.820 -0.336 0.000 1.475 43 A HA -0.336 3.536 4.320 -0.747 0.000 0.222 43 A C -1.103 175.930 177.584 -0.918 0.000 0.487 43 A CA 2.204 53.881 52.037 -0.600 0.000 1.107 43 A CB -1.242 17.546 19.000 -0.353 0.000 1.460 43 A HN 0.088 8.041 8.150 -0.328 0.000 0.719 44 F N -4.170 115.756 119.950 -0.040 0.000 3.126 44 F HA 0.153 4.664 4.527 -0.026 0.000 0.327 44 F C -1.629 174.134 175.800 -0.061 0.000 1.284 44 F CA -1.098 56.880 58.000 -0.035 0.000 0.906 44 F CB 1.988 40.972 39.000 -0.027 0.000 1.599 44 F HN -0.327 7.871 8.300 -0.025 0.087 0.490 45 A N -0.781 122.083 122.820 0.073 0.000 2.443 45 A HA 0.647 5.088 4.320 -0.086 -0.173 0.278 45 A C -2.191 175.465 177.584 0.121 0.000 1.252 45 A CA -2.392 49.601 52.037 -0.073 0.000 0.816 45 A CB 3.728 22.336 19.000 -0.654 0.000 1.369 45 A HN -0.918 7.297 8.150 0.107 0.000 0.446 46 c N 0.044 118.752 118.600 0.180 0.000 2.294 46 c HA 0.658 5.504 4.570 0.166 -0.176 0.319 46 c C -0.958 173.347 174.090 0.359 0.000 1.164 46 c CA -0.652 55.804 56.329 0.211 0.000 1.497 46 c CB -0.081 42.457 42.510 0.047 0.000 2.061 46 c HN 0.332 8.631 8.230 0.114 0.000 0.438 47 W N 6.277 127.576 121.300 -0.003 0.000 2.316 47 W HA 0.358 4.896 4.660 -0.431 -0.137 0.321 47 W C -1.893 174.371 176.519 -0.426 0.000 1.203 47 W CA -0.547 56.560 57.345 -0.396 0.000 1.214 47 W CB 2.073 31.096 29.460 -0.728 0.000 1.169 47 W HN 0.283 8.607 8.180 0.239 0.000 0.561 48 c N 5.844 124.111 118.600 -0.555 0.000 2.994 48 c HA 0.343 4.870 4.570 -0.070 0.000 0.304 48 c C -2.007 171.968 174.090 -0.193 0.000 1.273 48 c CA -1.053 55.144 56.329 -0.219 0.000 1.537 48 c CB 4.241 46.655 42.510 -0.160 0.000 2.001 48 c HN 0.207 7.724 8.230 -1.188 0.000 0.471 49 E N 0.135 120.337 120.200 0.003 0.000 2.317 49 E HA 0.291 4.796 4.350 -0.021 -0.168 0.270 49 E C -0.811 175.817 176.600 0.048 0.000 0.899 49 E CA -0.812 55.620 56.400 0.053 0.000 0.814 49 E CB 2.871 32.689 29.700 0.196 0.000 1.296 49 E HN -0.092 8.295 8.360 0.044 0.000 0.404 50 G N 3.021 111.823 108.800 0.005 0.000 2.398 50 G HA2 -0.174 3.791 3.960 0.008 0.000 0.221 50 G HA3 -0.174 3.788 3.960 0.003 0.000 0.221 50 G C -2.006 172.882 174.900 -0.019 0.000 1.112 50 G CA 0.347 45.447 45.100 0.001 0.000 0.823 50 G HN 0.013 8.289 8.290 -0.023 0.000 0.487 51 L N -4.110 117.095 121.223 -0.031 0.000 2.455 51 L HA 0.679 5.124 4.340 -0.025 -0.121 0.264 51 L C -2.516 174.334 176.870 -0.033 0.000 0.968 51 L CA -2.748 52.072 54.840 -0.033 0.000 0.827 51 L CB 1.705 43.738 42.059 -0.044 0.000 1.317 51 L HN -0.887 7.322 8.230 -0.035 0.000 0.407 52 P HA 0.029 4.437 4.420 -0.021 0.000 0.291 52 P C -0.531 176.752 177.300 -0.027 0.000 1.287 52 P CA -0.891 62.196 63.100 -0.022 0.000 0.767 52 P CB 0.838 32.528 31.700 -0.017 0.000 1.290 53 E N -2.290 117.896 120.200 -0.024 0.000 2.276 53 E HA -0.121 4.209 4.350 -0.033 0.000 0.193 53 E C 1.237 177.824 176.600 -0.022 0.000 0.983 53 E CA 1.316 57.700 56.400 -0.027 0.000 0.861 53 E CB 0.234 29.920 29.700 -0.024 0.000 0.817 53 E HN 0.128 8.476 8.360 -0.020 0.000 0.485 54 S N -0.435 115.255 115.700 -0.018 0.000 2.420 54 S HA -0.208 4.253 4.470 -0.014 0.000 0.237 54 S C -0.222 174.370 174.600 -0.014 0.000 1.023 54 S CA 1.660 59.852 58.200 -0.014 0.000 0.991 54 S CB 0.082 63.275 63.200 -0.012 0.000 0.792 54 S HN -0.467 7.832 8.310 -0.017 0.000 0.488 55 T N 4.161 118.706 114.554 -0.016 0.000 2.834 55 T HA 0.145 4.490 4.350 -0.009 0.000 0.298 55 T C -2.110 172.583 174.700 -0.012 0.000 0.966 55 T CA -0.731 61.361 62.100 -0.013 0.000 1.141 55 T CB 0.324 69.183 68.868 -0.016 0.000 0.905 55 T HN -0.336 7.863 8.240 -0.019 0.030 0.535 56 P HA -0.034 4.384 4.420 -0.003 0.000 0.264 56 P C -1.395 175.915 177.300 0.017 0.000 1.229 56 P CA -0.140 62.962 63.100 0.004 0.000 0.780 56 P CB 0.052 31.757 31.700 0.009 0.000 0.808 57 T N 1.559 116.122 114.554 0.014 0.000 2.886 57 T HA 0.078 4.466 4.350 0.064 0.000 0.292 57 T C -0.651 174.097 174.700 0.081 0.000 1.012 57 T CA -2.097 60.026 62.100 0.038 0.000 0.982 57 T CB 2.063 70.918 68.868 -0.022 0.000 1.018 57 T HN -0.379 7.859 8.240 -0.003 0.000 0.451 58 Y N 5.736 126.033 120.300 -0.004 0.000 2.993 58 Y HA -0.217 4.341 4.550 0.014 0.000 0.340 58 Y C -0.666 175.234 175.900 0.001 0.000 1.273 58 Y CA 0.858 58.968 58.100 0.016 0.000 1.545 58 Y CB 0.058 38.554 38.460 0.059 0.000 1.275 58 Y HN -0.063 8.380 8.280 0.273 0.000 0.617 59 P HA -0.011 2.840 4.420 -2.616 0.000 0.282 59 P C -1.906 175.155 177.300 -0.399 0.000 1.286 59 P CA -0.441 62.056 63.100 -1.005 0.000 0.777 59 P CB 1.169 32.438 31.700 -0.718 0.000 1.184 60 L N -2.845 118.186 121.223 -0.320 0.000 2.333 60 L HA 0.522 4.827 4.340 -0.060 0.000 0.280 60 L C -0.090 176.727 176.870 -0.089 0.000 1.004 60 L CA -2.817 51.967 54.840 -0.093 0.000 0.820 60 L CB 2.032 44.098 42.059 0.011 0.000 1.247 60 L HN 0.171 8.126 8.230 -0.459 0.000 0.416 61 P HA 0.004 4.388 4.420 -0.060 0.000 0.234 61 P C -0.817 176.463 177.300 -0.032 0.000 1.167 61 P CA 1.548 64.619 63.100 -0.049 0.000 0.763 61 P CB 0.334 32.011 31.700 -0.037 0.000 0.835 62 N N -4.659 114.027 118.700 -0.023 0.000 2.184 62 N HA 0.045 4.777 4.740 -0.013 0.000 0.234 62 N C -1.650 173.859 175.510 -0.001 0.000 1.282 62 N CA -0.057 52.986 53.050 -0.011 0.000 0.877 62 N CB 1.177 39.660 38.487 -0.006 0.000 1.184 62 N HN 0.083 8.365 8.380 -0.023 0.084 0.510 63 K N -0.678 119.722 120.400 -0.001 0.000 2.512 63 K HA 0.309 4.643 4.320 0.023 0.000 0.263 63 K C -2.255 174.360 176.600 0.025 0.000 0.966 63 K CA -0.822 55.479 56.287 0.025 0.000 0.851 63 K CB 3.813 36.346 32.500 0.056 0.000 1.395 63 K HN -0.558 7.558 8.250 -0.018 0.123 0.440 64 S N -1.393 114.338 115.700 0.052 0.000 2.488 64 S HA 0.263 4.766 4.470 0.054 0.000 0.151 64 S C -0.374 174.288 174.600 0.103 0.000 1.401 64 S CA -0.364 57.873 58.200 0.062 0.000 1.221 64 S CB -0.158 63.057 63.200 0.025 0.000 1.407 64 S HN 0.153 8.496 8.310 0.054 0.000 0.406 65 c N 0.000 118.704 118.600 0.174 0.000 0.000 65 c HA 0.000 4.618 4.570 0.080 0.000 0.000 65 c CA 0.000 56.404 56.329 0.125 0.000 0.000 65 c CB 0.000 42.578 42.510 0.114 0.000 0.000 65 c HN 0.000 8.391 8.230 0.269 0.000 0.000