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 1n89_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcQASQLAVc ASAILSGAKP SGEccGNLRA QQGcFcQYAK DPTYGQYIRS DATA SEQUENCE PHARDTLTSc GLAVPHc 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 A HA 0.000 4.299 4.320 -0.035 0.000 0.244 1 A C 0.000 177.571 177.584 -0.021 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 c N -1.207 117.390 118.600 -0.005 0.000 2.181 2 c HA -0.138 4.491 4.570 0.098 0.000 0.249 2 c C 0.595 174.703 174.090 0.030 0.000 0.928 2 c CA -0.025 56.319 56.329 0.025 0.000 2.956 2 c CB -2.340 40.137 42.510 -0.055 0.000 1.717 2 c HN 0.008 8.243 8.230 0.008 0.000 0.328 3 Q N 4.380 124.203 119.800 0.037 0.000 2.096 3 Q HA -0.181 4.165 4.340 0.010 0.000 0.197 3 Q C 1.386 177.388 176.000 0.004 0.000 0.964 3 Q CA 0.934 56.745 55.803 0.014 0.000 0.838 3 Q CB 0.215 28.957 28.738 0.006 0.000 0.906 3 Q HN 0.165 8.468 8.270 0.056 0.000 0.444 4 A N -2.922 119.891 122.820 -0.011 0.000 2.872 4 A HA -0.279 3.967 4.320 -0.123 0.000 0.273 4 A C -1.010 176.550 177.584 -0.039 0.000 1.442 4 A CA 1.276 53.283 52.037 -0.048 0.000 0.801 4 A CB -1.157 17.839 19.000 -0.005 0.000 1.031 4 A HN 0.128 8.277 8.150 -0.000 0.000 0.582 5 S N -3.757 111.920 115.700 -0.040 0.000 2.874 5 S HA 0.001 4.457 4.470 -0.023 0.000 0.271 5 S C 1.243 175.826 174.600 -0.029 0.000 1.061 5 S CA 0.189 58.374 58.200 -0.025 0.000 1.029 5 S CB 0.450 63.644 63.200 -0.010 0.000 0.925 5 S HN -0.236 8.026 8.310 -0.043 0.022 0.459 6 Q N 0.280 120.059 119.800 -0.034 0.000 2.437 6 Q HA -0.162 4.164 4.340 -0.024 0.000 0.210 6 Q C 0.636 176.607 176.000 -0.048 0.000 0.972 6 Q CA 2.481 58.263 55.803 -0.035 0.000 0.903 6 Q CB 0.266 28.984 28.738 -0.033 0.000 0.967 6 Q HN 0.301 8.551 8.270 -0.033 0.000 0.486 7 L N -5.867 115.315 121.223 -0.069 0.000 2.575 7 L HA 0.234 4.549 4.340 -0.041 0.000 0.228 7 L C 1.941 178.810 176.870 -0.003 0.000 1.075 7 L CA 0.596 55.399 54.840 -0.062 0.000 0.867 7 L CB -0.725 41.242 42.059 -0.153 0.000 1.097 7 L HN -0.518 7.603 8.230 -0.081 0.060 0.485 8 A N 1.332 124.137 122.820 -0.025 0.000 1.927 8 A HA -0.299 4.035 4.320 0.023 0.000 0.220 8 A C 1.778 179.394 177.584 0.053 0.000 1.185 8 A CA 3.200 55.246 52.037 0.016 0.000 0.639 8 A CB -1.095 17.907 19.000 0.003 0.000 0.820 8 A HN -0.045 7.959 8.150 -0.049 0.117 0.451 9 V N -4.050 115.883 119.914 0.031 0.000 2.568 9 V HA -0.320 3.816 4.120 0.028 0.000 0.253 9 V C 0.855 176.975 176.094 0.044 0.000 1.072 9 V CA 3.280 65.597 62.300 0.029 0.000 1.084 9 V CB -0.226 31.604 31.823 0.012 0.000 0.676 9 V HN -0.242 7.948 8.190 0.013 0.008 0.469 10 c N -1.152 117.490 118.600 0.070 0.000 2.504 10 c HA -0.112 4.482 4.570 0.041 0.000 0.279 10 c C 1.485 175.644 174.090 0.114 0.000 1.358 10 c CA 0.723 57.099 56.329 0.078 0.000 1.747 10 c CB -1.261 41.299 42.510 0.083 0.000 2.037 10 c HN 0.035 8.125 8.230 0.073 0.184 0.503 11 A N 1.487 124.453 122.820 0.243 0.000 2.009 11 A HA -0.486 4.058 4.320 0.374 0.000 0.222 11 A C 1.542 179.187 177.584 0.101 0.000 1.175 11 A CA 3.289 55.510 52.037 0.307 0.000 0.651 11 A CB -1.114 18.095 19.000 0.349 0.000 0.815 11 A HN 0.183 8.364 8.150 0.238 0.112 0.459 12 S N -1.143 114.600 115.700 0.072 0.000 2.383 12 S HA -0.403 4.092 4.470 0.042 0.000 0.229 12 S C 1.793 176.409 174.600 0.027 0.000 1.030 12 S CA 3.800 62.024 58.200 0.040 0.000 1.002 12 S CB -0.574 62.645 63.200 0.030 0.000 0.829 12 S HN -0.270 8.049 8.310 0.080 0.038 0.467 13 A N 0.906 123.737 122.820 0.018 0.000 1.903 13 A HA -0.086 4.267 4.320 0.055 0.000 0.213 13 A C 2.040 179.662 177.584 0.063 0.000 1.185 13 A CA 2.770 54.834 52.037 0.044 0.000 0.628 13 A CB -0.586 18.431 19.000 0.028 0.000 0.830 13 A HN 0.444 8.463 8.150 0.016 0.141 0.446 14 I N -1.076 119.409 120.570 -0.142 0.000 2.142 14 I HA -0.371 3.583 4.170 -0.359 0.000 0.240 14 I C 1.533 177.511 176.117 -0.233 0.000 1.078 14 I CA 3.916 64.995 61.300 -0.369 0.000 1.343 14 I CB 0.037 37.422 38.000 -1.024 0.000 1.046 14 I HN -0.799 7.317 8.210 -0.157 0.000 0.405 15 L N -3.240 117.912 121.223 -0.117 0.000 1.947 15 L HA -0.288 4.016 4.340 -0.059 0.000 0.211 15 L C 1.774 178.647 176.870 0.006 0.000 1.098 15 L CA 1.784 56.602 54.840 -0.036 0.000 0.767 15 L CB 0.141 42.213 42.059 0.022 0.000 0.891 15 L HN -0.054 8.009 8.230 -0.095 0.110 0.436 16 S N -2.507 113.209 115.700 0.027 0.000 2.380 16 S HA -0.214 4.275 4.470 0.032 0.000 0.213 16 S C 1.078 175.723 174.600 0.075 0.000 1.037 16 S CA 1.874 60.097 58.200 0.038 0.000 1.034 16 S CB 1.008 64.223 63.200 0.025 0.000 1.022 16 S HN -0.155 8.170 8.310 0.025 0.000 0.418 17 G N -0.568 108.274 108.800 0.070 0.000 2.245 17 G HA2 -0.186 3.972 3.960 0.130 0.000 0.116 17 G HA3 -0.186 3.809 3.960 0.059 0.000 0.116 17 G C -0.979 173.890 174.900 -0.051 0.000 1.054 17 G CA -0.422 44.708 45.100 0.049 0.000 0.728 17 G HN -0.073 8.245 8.290 0.047 0.000 0.483 18 A N 0.389 123.196 122.820 -0.021 0.000 1.827 18 A HA -0.216 4.085 4.320 -0.033 0.000 0.215 18 A C -1.303 176.250 177.584 -0.053 0.000 1.212 18 A CA 2.526 54.544 52.037 -0.031 0.000 0.624 18 A CB 0.661 19.653 19.000 -0.013 0.000 0.853 18 A HN -0.589 7.563 8.150 0.003 0.000 0.450 19 K N -4.815 115.560 120.400 -0.041 0.000 2.583 19 K HA 0.280 4.556 4.320 -0.072 0.000 0.260 19 K C -3.157 173.425 176.600 -0.029 0.000 0.931 19 K CA -2.095 54.163 56.287 -0.047 0.000 0.849 19 K CB -0.283 32.196 32.500 -0.037 0.000 1.347 19 K HN -0.111 8.124 8.250 -0.025 0.000 0.425 20 P HA 0.003 4.419 4.420 -0.006 0.000 0.278 20 P C -1.165 176.128 177.300 -0.011 0.000 1.268 20 P CA 0.081 63.173 63.100 -0.014 0.000 0.813 20 P CB 0.391 32.084 31.700 -0.013 0.000 1.180 21 S N -3.543 112.152 115.700 -0.008 0.000 2.578 21 S HA 0.029 4.494 4.470 -0.008 0.000 0.285 21 S C 0.962 175.557 174.600 -0.008 0.000 1.126 21 S CA 0.040 58.236 58.200 -0.008 0.000 0.878 21 S CB 2.108 65.304 63.200 -0.006 0.000 1.091 21 S HN -0.160 8.146 8.310 -0.007 0.000 0.450 22 G N 2.863 111.659 108.800 -0.007 0.000 2.402 22 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.216 22 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.216 22 G C 0.883 175.776 174.900 -0.011 0.000 1.162 22 G CA 1.582 46.678 45.100 -0.007 0.000 0.777 22 G HN 0.363 8.649 8.290 -0.007 0.000 0.539 23 E N 0.405 120.599 120.200 -0.011 0.000 2.147 23 E HA -0.354 3.989 4.350 -0.012 0.000 0.199 23 E C 1.806 178.393 176.600 -0.022 0.000 1.005 23 E CA 2.786 59.178 56.400 -0.013 0.000 0.810 23 E CB -0.040 29.654 29.700 -0.010 0.000 0.736 23 E HN 0.369 8.724 8.360 -0.008 0.000 0.460 24 c N -1.224 117.363 118.600 -0.022 0.000 2.386 24 c HA -0.291 4.379 4.570 -0.033 -0.120 0.279 24 c C 2.122 176.175 174.090 -0.062 0.000 1.208 24 c CA 3.027 59.336 56.329 -0.034 0.000 1.747 24 c CB -1.858 40.639 42.510 -0.022 0.000 2.046 24 c HN -0.338 7.864 8.230 -0.016 0.019 0.453 25 c N -0.420 118.150 118.600 -0.051 0.000 2.403 25 c HA -0.317 4.194 4.570 -0.098 0.000 0.282 25 c C 2.223 176.278 174.090 -0.059 0.000 1.297 25 c CA 1.611 57.904 56.329 -0.061 0.000 1.785 25 c CB -1.599 40.897 42.510 -0.024 0.000 1.963 25 c HN -0.106 8.104 8.230 -0.034 0.000 0.507 26 G N 1.158 109.933 108.800 -0.042 0.000 2.426 26 G HA2 -0.255 3.694 3.960 -0.017 0.000 0.214 26 G HA3 -0.255 3.693 3.960 -0.019 0.000 0.214 26 G C 0.471 175.347 174.900 -0.040 0.000 1.156 26 G CA 1.400 46.483 45.100 -0.028 0.000 0.802 26 G HN -0.345 7.767 8.290 -0.036 0.156 0.534 27 N N 3.083 121.750 118.700 -0.056 0.000 2.043 27 N HA -0.372 4.346 4.740 -0.037 0.000 0.193 27 N C 2.407 177.864 175.510 -0.088 0.000 1.037 27 N CA 3.639 56.653 53.050 -0.060 0.000 0.851 27 N CB -0.140 38.310 38.487 -0.062 0.000 1.027 27 N HN -0.156 8.099 8.380 -0.055 0.092 0.422 28 L N -3.447 117.668 121.223 -0.180 0.000 2.081 28 L HA -0.276 3.892 4.340 -0.286 0.000 0.212 28 L C 1.522 178.342 176.870 -0.082 0.000 1.080 28 L CA 3.394 58.043 54.840 -0.318 0.000 0.754 28 L CB -0.848 40.718 42.059 -0.822 0.000 0.893 28 L HN -0.628 7.489 8.230 -0.190 0.000 0.433 29 R N -1.087 119.398 120.500 -0.026 0.000 2.096 29 R HA -0.382 4.036 4.340 0.131 0.000 0.240 29 R C 1.821 178.159 176.300 0.064 0.000 1.139 29 R CA 2.708 58.845 56.100 0.062 0.000 0.952 29 R CB -1.472 28.851 30.300 0.038 0.000 0.854 29 R HN -0.484 7.638 8.270 -0.065 0.108 0.436 30 A N -2.817 120.021 122.820 0.029 0.000 2.032 30 A HA -0.201 4.137 4.320 0.030 0.000 0.221 30 A C 0.896 178.510 177.584 0.049 0.000 1.165 30 A CA 2.054 54.108 52.037 0.030 0.000 0.645 30 A CB -0.523 18.484 19.000 0.011 0.000 0.807 30 A HN -0.331 7.823 8.150 0.006 0.000 0.453 31 Q N -2.349 117.496 119.800 0.075 0.000 1.967 31 Q HA -0.124 4.265 4.340 0.081 0.000 0.196 31 Q C 1.400 177.491 176.000 0.153 0.000 0.978 31 Q CA 0.651 56.525 55.803 0.118 0.000 0.833 31 Q CB 0.552 29.387 28.738 0.162 0.000 0.898 31 Q HN -0.409 7.724 8.270 0.061 0.174 0.446 32 Q N -2.857 117.108 119.800 0.275 0.000 2.401 32 Q HA -0.364 4.159 4.340 0.305 0.000 0.244 32 Q C -0.576 175.471 176.000 0.078 0.000 0.941 32 Q CA 1.158 57.087 55.803 0.209 0.000 1.179 32 Q CB -0.598 28.218 28.738 0.130 0.000 1.665 32 Q HN 0.095 8.609 8.270 0.405 0.000 0.547 33 G N -3.920 104.933 108.800 0.089 0.000 2.465 33 G HA2 0.074 4.022 3.960 -0.019 0.000 0.178 33 G HA3 0.074 4.044 3.960 0.017 0.000 0.178 33 G C -0.369 174.529 174.900 -0.004 0.000 1.591 33 G CA 0.008 45.117 45.100 0.015 0.000 0.689 33 G HN 0.087 8.411 8.290 0.169 0.067 0.708 34 c N 2.363 120.979 118.600 0.027 0.000 2.422 34 c HA -0.216 4.266 4.570 -0.147 0.000 0.279 34 c C 1.137 175.322 174.090 0.157 0.000 1.305 34 c CA 2.512 58.821 56.329 -0.033 0.000 1.757 34 c CB -1.884 40.588 42.510 -0.064 0.000 1.962 34 c HN 0.303 8.562 8.230 0.048 0.000 0.499 35 F N -1.122 118.915 119.950 0.146 0.000 2.161 35 F HA -0.327 4.374 4.527 0.290 0.000 0.300 35 F C 0.583 176.448 175.800 0.108 0.000 1.089 35 F CA 2.194 60.296 58.000 0.170 0.000 1.282 35 F CB -1.178 37.866 39.000 0.073 0.000 1.010 35 F HN -0.065 8.423 8.300 0.345 0.019 0.485 36 c N -1.080 117.284 118.600 -0.394 0.000 2.489 36 c HA -0.209 3.880 4.570 -0.801 0.000 0.279 36 c C 2.157 176.111 174.090 -0.227 0.000 1.266 36 c CA 2.558 58.590 56.329 -0.495 0.000 1.707 36 c CB -0.804 41.490 42.510 -0.360 0.000 2.059 36 c HN -0.414 7.581 8.230 -0.186 0.124 0.481 37 Q N -0.018 119.695 119.800 -0.145 0.000 2.297 37 Q HA -0.328 3.942 4.340 -0.117 0.000 0.204 37 Q C 2.344 178.287 176.000 -0.094 0.000 0.962 37 Q CA 2.612 58.339 55.803 -0.127 0.000 0.879 37 Q CB -1.057 27.592 28.738 -0.148 0.000 0.947 37 Q HN -0.287 7.901 8.270 -0.137 0.000 0.462 38 Y N 1.654 121.895 120.300 -0.097 0.000 2.365 38 Y HA -0.368 4.131 4.550 -0.084 0.000 0.287 38 Y C 2.013 177.874 175.900 -0.066 0.000 1.162 38 Y CA 2.150 60.206 58.100 -0.074 0.000 1.260 38 Y CB -0.577 37.857 38.460 -0.042 0.000 0.976 38 Y HN 0.608 8.692 8.280 0.048 0.225 0.548 39 A N -2.255 120.583 122.820 0.030 0.000 2.131 39 A HA -0.307 3.954 4.320 -0.098 0.000 0.220 39 A C 0.356 177.898 177.584 -0.070 0.000 1.158 39 A CA 2.347 54.312 52.037 -0.121 0.000 0.665 39 A CB -0.547 18.243 19.000 -0.349 0.000 0.795 39 A HN -0.622 7.468 8.150 -0.018 0.049 0.460 40 K N -4.673 115.717 120.400 -0.016 0.000 2.323 40 K HA -0.039 4.287 4.320 0.010 0.000 0.197 40 K C -0.041 176.590 176.600 0.051 0.000 1.043 40 K CA 0.227 56.518 56.287 0.007 0.000 0.997 40 K CB 0.901 33.393 32.500 -0.015 0.000 0.807 40 K HN -0.337 7.732 8.250 -0.019 0.169 0.497 41 D N 1.193 121.651 120.400 0.096 0.000 2.451 41 D HA 0.006 4.713 4.640 0.111 0.000 0.254 41 D C -0.775 175.637 176.300 0.187 0.000 1.204 41 D CA -1.369 52.732 54.000 0.168 0.000 0.896 41 D CB 1.351 42.351 40.800 0.333 0.000 1.136 41 D HN -0.488 7.809 8.370 0.097 0.131 0.499 42 P HA -0.057 4.424 4.420 0.102 0.000 0.217 42 P C 1.377 178.750 177.300 0.122 0.000 1.154 42 P CA 1.641 64.809 63.100 0.113 0.000 0.841 42 P CB 0.153 31.899 31.700 0.076 0.000 0.790 43 T N 0.206 114.846 114.554 0.143 0.000 2.699 43 T HA -0.315 4.039 4.350 0.007 0.000 0.268 43 T C 1.407 176.097 174.700 -0.018 0.000 1.036 43 T CA 3.178 65.314 62.100 0.060 0.000 1.147 43 T CB -0.612 68.306 68.868 0.083 0.000 0.862 43 T HN 0.032 8.377 8.240 0.164 -0.007 0.446 44 Y N 0.162 120.506 120.300 0.072 0.000 2.532 44 Y HA 0.101 4.677 4.550 0.043 0.000 0.283 44 Y C 1.015 176.964 175.900 0.082 0.000 1.181 44 Y CA -0.487 57.642 58.100 0.049 0.000 1.256 44 Y CB -1.214 37.221 38.460 -0.042 0.000 1.112 44 Y HN 0.434 9.512 8.280 0.500 -0.498 0.521 45 G N -0.880 108.028 108.800 0.180 0.000 2.462 45 G HA2 -0.393 3.655 3.960 0.146 0.000 0.220 45 G HA3 -0.393 3.674 3.960 0.104 -0.045 0.220 45 G C 0.725 175.689 174.900 0.107 0.000 1.121 45 G CA 2.051 47.231 45.100 0.134 0.000 0.758 45 G HN 0.418 8.570 8.290 0.153 0.230 0.559 46 Q N -0.337 119.515 119.800 0.086 0.000 2.230 46 Q HA -0.280 4.074 4.340 0.024 0.000 0.202 46 Q C 0.742 176.777 176.000 0.059 0.000 0.963 46 Q CA 2.126 57.957 55.803 0.047 0.000 0.866 46 Q CB 0.033 28.781 28.738 0.017 0.000 0.931 46 Q HN 0.116 8.402 8.270 0.077 0.030 0.452 47 Y N -1.654 118.649 120.300 0.005 0.000 2.176 47 Y HA -0.306 4.230 4.550 -0.023 0.000 0.291 47 Y C 2.131 178.031 175.900 0.000 0.000 1.122 47 Y CA 3.358 61.459 58.100 0.002 0.000 1.128 47 Y CB 0.717 39.202 38.460 0.041 0.000 1.005 47 Y HN -0.673 7.610 8.280 0.262 0.155 0.509 48 I N -1.659 119.044 120.570 0.221 0.000 2.252 48 I HA -0.477 3.790 4.170 0.162 0.000 0.245 48 I C 1.319 177.482 176.117 0.077 0.000 1.102 48 I CA 3.301 64.689 61.300 0.148 0.000 1.385 48 I CB 0.064 38.148 38.000 0.140 0.000 1.064 48 I HN -0.724 7.646 8.210 0.266 0.000 0.414 49 R N -2.589 117.950 120.500 0.065 0.000 2.541 49 R HA -0.090 4.288 4.340 0.063 0.000 0.245 49 R C -0.559 175.724 176.300 -0.028 0.000 1.154 49 R CA -0.375 55.749 56.100 0.040 0.000 1.179 49 R CB -1.082 29.249 30.300 0.051 0.000 1.189 49 R HN -0.377 7.943 8.270 0.083 0.000 0.526 50 S N -0.600 115.049 115.700 -0.085 0.000 2.632 50 S HA 0.020 4.371 4.470 -0.197 0.000 0.267 50 S C -1.192 173.296 174.600 -0.186 0.000 1.276 50 S CA -1.822 56.258 58.200 -0.199 0.000 0.998 50 S CB 0.893 63.899 63.200 -0.324 0.000 0.953 50 S HN -0.982 7.155 8.310 -0.066 0.134 0.547 51 P HA 0.144 4.531 4.420 -0.055 0.000 0.216 51 P C 0.592 177.872 177.300 -0.033 0.000 1.154 51 P CA 1.761 64.778 63.100 -0.139 0.000 0.857 51 P CB 0.631 32.277 31.700 -0.089 0.000 0.787 52 H N -1.311 117.727 119.070 -0.053 0.000 2.535 52 H HA -0.118 4.415 4.556 -0.038 0.000 0.273 52 H C 1.397 176.686 175.328 -0.066 0.000 0.983 52 H CA 1.588 57.603 56.048 -0.056 0.000 1.238 52 H CB -0.972 28.751 29.762 -0.065 0.000 1.412 52 H HN 0.059 7.766 8.280 -0.956 0.000 0.562 53 A N 0.454 123.226 122.820 -0.080 0.000 1.845 53 A HA -0.305 3.956 4.320 -0.098 0.000 0.215 53 A C 1.551 179.131 177.584 -0.007 0.000 1.195 53 A CA 2.917 54.902 52.037 -0.086 0.000 0.616 53 A CB -0.473 18.437 19.000 -0.150 0.000 0.832 53 A HN 0.310 8.306 8.150 -0.187 0.041 0.443 54 R N -3.112 117.395 120.500 0.012 0.000 2.127 54 R HA -0.373 4.008 4.340 0.068 0.000 0.238 54 R C 2.190 178.516 176.300 0.043 0.000 1.134 54 R CA 3.391 59.519 56.100 0.046 0.000 0.975 54 R CB -0.470 29.860 30.300 0.050 0.000 0.865 54 R HN -0.299 7.965 8.270 -0.010 0.000 0.447 55 D N -1.985 118.439 120.400 0.039 0.000 2.117 55 D HA -0.177 4.485 4.640 0.036 0.000 0.198 55 D C 2.103 178.421 176.300 0.030 0.000 0.982 55 D CA 3.577 57.600 54.000 0.039 0.000 0.828 55 D CB -0.140 40.689 40.800 0.049 0.000 0.967 55 D HN -0.365 7.920 8.370 0.039 0.109 0.464 56 T N 2.554 117.124 114.554 0.026 0.000 2.674 56 T HA -0.391 3.965 4.350 0.011 0.000 0.265 56 T C 2.269 176.977 174.700 0.012 0.000 1.039 56 T CA 4.795 66.903 62.100 0.012 0.000 1.150 56 T CB -0.090 68.778 68.868 0.000 0.000 0.864 56 T HN -0.301 7.956 8.240 0.029 0.000 0.427 57 L N 0.668 121.903 121.223 0.021 0.000 2.046 57 L HA -0.413 3.936 4.340 0.016 0.000 0.208 57 L C 2.036 178.936 176.870 0.050 0.000 1.077 57 L CA 4.035 58.898 54.840 0.037 0.000 0.747 57 L CB -0.306 41.800 42.059 0.078 0.000 0.896 57 L HN -0.198 8.046 8.230 0.023 0.000 0.432 58 T N 0.145 114.729 114.554 0.050 0.000 2.746 58 T HA -0.505 3.877 4.350 0.053 0.000 0.267 58 T C 1.622 176.341 174.700 0.033 0.000 1.039 58 T CA 4.578 66.705 62.100 0.046 0.000 1.142 58 T CB -0.233 68.660 68.868 0.042 0.000 0.866 58 T HN 0.054 8.215 8.240 0.049 0.109 0.444 59 S N 0.215 115.931 115.700 0.026 0.000 2.387 59 S HA -0.286 4.194 4.470 0.017 0.000 0.230 59 S C 1.479 176.090 174.600 0.018 0.000 1.035 59 S CA 2.606 60.816 58.200 0.018 0.000 1.014 59 S CB 0.155 63.362 63.200 0.012 0.000 0.836 59 S HN 0.048 8.257 8.310 0.026 0.117 0.466 60 c N -2.263 116.349 118.600 0.020 0.000 2.505 60 c HA -0.133 4.447 4.570 0.016 0.000 0.279 60 c C 0.424 174.531 174.090 0.029 0.000 1.316 60 c CA 0.896 57.237 56.329 0.020 0.000 1.720 60 c CB 0.053 42.573 42.510 0.017 0.000 2.050 60 c HN -0.626 7.507 8.230 0.022 0.110 0.493 61 G N 1.373 110.197 108.800 0.039 0.000 2.333 61 G HA2 -0.326 3.666 3.960 0.053 0.000 0.296 61 G HA3 -0.326 3.656 3.960 0.036 0.000 0.296 61 G C -0.040 174.891 174.900 0.051 0.000 1.059 61 G CA 1.157 46.284 45.100 0.045 0.000 1.050 61 G HN 0.284 8.404 8.290 0.042 0.195 0.508 62 L N -2.718 118.547 121.223 0.069 0.000 2.488 62 L HA 0.223 4.600 4.340 0.060 0.000 0.186 62 L C -0.335 176.598 176.870 0.105 0.000 1.124 62 L CA 0.203 55.090 54.840 0.078 0.000 0.838 62 L CB 0.686 42.791 42.059 0.078 0.000 1.107 62 L HN -0.700 7.577 8.230 0.078 0.000 0.494 63 A N -0.260 122.659 122.820 0.164 0.000 2.488 63 A HA 0.276 4.661 4.320 0.108 0.000 0.295 63 A C -1.768 175.960 177.584 0.239 0.000 1.045 63 A CA -0.410 51.734 52.037 0.179 0.000 0.703 63 A CB 1.744 20.871 19.000 0.212 0.000 1.271 63 A HN -0.498 7.760 8.150 0.181 0.000 0.400 64 V N 1.078 121.069 119.914 0.128 0.000 2.483 64 V HA 0.469 4.727 4.120 0.231 0.000 0.295 64 V C -1.720 174.390 176.094 0.028 0.000 1.035 64 V CA -4.047 58.336 62.300 0.138 0.000 0.896 64 V CB 1.698 33.593 31.823 0.120 0.000 0.986 64 V HN 0.261 8.498 8.190 0.078 0.000 0.447 65 P HA 0.004 4.218 4.420 -0.344 0.000 0.293 65 P C -1.099 176.198 177.300 -0.005 0.000 1.285 65 P CA 0.320 63.334 63.100 -0.144 0.000 0.775 65 P CB 0.749 32.367 31.700 -0.138 0.000 1.351 66 H N -5.995 113.046 119.070 -0.048 0.000 2.862 66 H HA -0.394 4.150 4.556 -0.019 0.000 0.290 66 H C 0.011 175.313 175.328 -0.043 0.000 1.211 66 H CA 0.711 56.743 56.048 -0.028 0.000 1.140 66 H CB -2.108 27.651 29.762 -0.006 0.000 1.341 66 H HN 0.252 8.320 8.280 -0.352 0.000 0.392 67 c N 0.000 118.593 118.600 -0.012 0.000 2.653 67 c HA 0.000 4.569 4.570 -0.002 0.000 0.325 67 c CA 0.000 56.312 56.329 -0.029 0.000 1.963 67 c CB 0.000 42.459 42.510 -0.086 0.000 2.134 67 c HN 0.000 8.157 8.230 -0.085 0.022 0.568