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 1r8p_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTPIVHLKGD ANTLKCLRYR FKKHCTLYTA VSSTWHWTGH NVKHKSAIVT DATA SEQUENCE LTYDSEWQRD QFLSQVKIPK TITVSTGFMS I 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 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 T N 3.608 118.250 114.554 0.147 0.000 2.743 2 T HA 0.659 5.100 4.350 0.152 0.000 0.293 2 T C -2.211 172.664 174.700 0.292 0.000 0.945 2 T CA -1.646 60.559 62.100 0.174 0.000 1.030 2 T CB -0.231 68.704 68.868 0.113 0.000 0.912 2 T HN 0.056 8.378 8.240 0.136 0.000 0.483 3 P HA 0.264 5.121 4.420 0.474 -0.153 0.271 3 P C -1.055 176.345 177.300 0.166 0.000 1.218 3 P CA -0.614 62.684 63.100 0.330 0.000 0.780 3 P CB 0.572 32.455 31.700 0.305 0.000 0.901 4 I N -2.859 117.723 120.570 0.021 0.000 2.534 4 I HA 0.478 4.874 4.170 0.119 -0.155 0.286 4 I C -1.721 174.400 176.117 0.006 0.000 1.094 4 I CA -0.987 60.338 61.300 0.042 0.000 1.055 4 I CB 2.978 40.981 38.000 0.004 0.000 1.225 4 I HN -0.462 7.666 8.210 -0.136 0.000 0.435 5 V N 4.687 124.644 119.914 0.072 0.000 2.743 5 V HA 0.365 4.696 4.120 0.001 -0.210 0.301 5 V C -0.789 175.419 176.094 0.189 0.000 1.057 5 V CA -2.620 59.710 62.300 0.051 0.000 1.006 5 V CB 1.995 33.805 31.823 -0.021 0.000 1.024 5 V HN 0.039 8.312 8.190 0.140 0.000 0.473 6 H N 4.971 124.049 119.070 0.013 0.000 2.823 6 H HA 0.364 5.097 4.556 0.063 -0.140 0.332 6 H C -1.347 174.008 175.328 0.046 0.000 0.980 6 H CA -1.329 54.749 56.048 0.050 0.000 1.286 6 H CB 2.975 32.786 29.762 0.082 0.000 1.541 6 H HN -0.133 8.324 8.280 0.171 -0.074 0.521 7 L N 4.438 125.626 121.223 -0.058 0.000 2.334 7 L HA 0.769 5.342 4.340 0.044 -0.206 0.273 7 L C -1.573 175.249 176.870 -0.080 0.000 1.013 7 L CA -1.297 53.539 54.840 -0.007 0.000 0.816 7 L CB 2.972 45.067 42.059 0.059 0.000 1.278 7 L HN -0.308 7.824 8.230 -0.163 0.000 0.431 8 K N -0.282 120.103 120.400 -0.025 0.000 2.495 8 K HA 0.477 4.736 4.320 -0.102 0.000 0.268 8 K C -1.523 175.070 176.600 -0.012 0.000 1.008 8 K CA -1.967 54.293 56.287 -0.044 0.000 0.882 8 K CB 4.035 36.531 32.500 -0.006 0.000 1.443 8 K HN -0.323 7.937 8.250 0.016 0.000 0.447 9 G N -0.916 107.872 108.800 -0.019 0.000 2.356 9 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.266 9 G HA3 -0.138 3.817 3.960 -0.009 0.000 0.266 9 G C -2.899 171.981 174.900 -0.034 0.000 1.312 9 G CA -0.183 44.908 45.100 -0.015 0.000 0.922 9 G HN -0.110 8.161 8.290 -0.032 0.000 0.480 10 D N 1.394 121.772 120.400 -0.038 0.000 2.450 10 D HA -0.062 4.541 4.640 -0.063 0.000 0.247 10 D C 1.029 177.296 176.300 -0.055 0.000 1.162 10 D CA 0.900 54.868 54.000 -0.053 0.000 0.879 10 D CB -0.110 40.659 40.800 -0.053 0.000 1.163 10 D HN -0.026 8.326 8.370 -0.030 0.000 0.472 11 A N 5.284 128.064 122.820 -0.067 0.000 2.032 11 A HA -0.365 3.909 4.320 -0.076 0.000 0.221 11 A C 0.547 178.101 177.584 -0.049 0.000 1.165 11 A CA 3.144 55.141 52.037 -0.067 0.000 0.645 11 A CB 0.101 19.056 19.000 -0.075 0.000 0.807 11 A HN -0.064 8.042 8.150 -0.073 0.000 0.453 12 N N -2.951 115.721 118.700 -0.047 0.000 2.173 12 N HA -0.239 4.478 4.740 -0.039 0.000 0.184 12 N C 2.255 177.741 175.510 -0.040 0.000 1.025 12 N CA 2.910 55.935 53.050 -0.042 0.000 0.852 12 N CB -0.634 37.827 38.487 -0.043 0.000 0.998 12 N HN 0.166 8.479 8.380 -0.051 0.037 0.427 13 T N 4.399 118.931 114.554 -0.038 0.000 2.897 13 T HA -0.308 4.021 4.350 -0.036 0.000 0.271 13 T C 1.428 176.114 174.700 -0.023 0.000 1.084 13 T CA 3.638 65.719 62.100 -0.031 0.000 1.123 13 T CB -0.448 68.405 68.868 -0.024 0.000 0.865 13 T HN -0.724 7.420 8.240 -0.040 0.071 0.496 14 L N -0.499 120.711 121.223 -0.021 0.000 2.240 14 L HA -0.195 4.160 4.340 0.025 0.000 0.211 14 L C 0.973 177.834 176.870 -0.015 0.000 1.106 14 L CA 2.279 57.118 54.840 -0.001 0.000 0.793 14 L CB -0.523 41.530 42.059 -0.011 0.000 0.927 14 L HN -0.435 7.628 8.230 -0.029 0.150 0.446 15 K N 0.261 120.644 120.400 -0.029 0.000 2.097 15 K HA -0.397 3.911 4.320 -0.020 0.000 0.206 15 K C 1.898 178.464 176.600 -0.057 0.000 1.049 15 K CA 3.535 59.801 56.287 -0.034 0.000 0.933 15 K CB -0.283 32.195 32.500 -0.037 0.000 0.717 15 K HN -0.243 7.854 8.250 -0.032 0.134 0.442 16 C N -1.749 117.508 119.300 -0.072 0.000 2.466 16 C HA -0.231 4.170 4.460 -0.098 0.000 0.278 16 C C 1.948 176.851 174.990 -0.146 0.000 1.288 16 C CA 2.394 61.356 59.018 -0.094 0.000 1.722 16 C CB -1.287 26.402 27.740 -0.085 0.000 2.017 16 C HN -0.651 7.533 8.230 -0.061 0.009 0.488 17 L N 0.033 121.143 121.223 -0.188 0.000 1.989 17 L HA -0.522 3.571 4.340 -0.413 0.000 0.211 17 L C 1.978 178.209 176.870 -1.064 0.000 1.071 17 L CA 3.091 57.661 54.840 -0.451 0.000 0.749 17 L CB -0.612 41.381 42.059 -0.111 0.000 0.890 17 L HN -0.868 7.298 8.230 -0.107 0.000 0.431 18 R N -2.398 117.772 120.500 -0.551 0.000 2.153 18 R HA -0.511 3.770 4.340 -0.098 0.000 0.252 18 R C 2.195 178.280 176.300 -0.358 0.000 1.158 18 R CA 3.356 59.249 56.100 -0.345 0.000 0.975 18 R CB -0.180 30.110 30.300 -0.017 0.000 0.871 18 R HN -0.505 7.628 8.270 -0.227 0.000 0.450 19 Y N -1.816 118.257 120.300 -0.378 0.000 2.181 19 Y HA -0.297 4.158 4.550 -0.159 0.000 0.288 19 Y C 2.546 178.249 175.900 -0.327 0.000 1.146 19 Y CA 3.143 61.090 58.100 -0.256 0.000 1.164 19 Y CB -0.080 38.260 38.460 -0.199 0.000 0.982 19 Y HN -0.676 7.427 8.280 -0.112 0.110 0.515 20 R N -0.800 119.431 120.500 -0.448 0.000 2.105 20 R HA -0.420 3.641 4.340 -0.464 0.000 0.239 20 R C 2.499 178.512 176.300 -0.478 0.000 1.135 20 R CA 3.405 59.198 56.100 -0.511 0.000 0.967 20 R CB -0.365 29.696 30.300 -0.400 0.000 0.861 20 R HN -0.290 7.632 8.270 -0.430 0.090 0.442 21 F N -4.537 115.350 119.950 -0.105 0.000 2.451 21 F HA -0.089 4.611 4.527 0.289 0.000 0.299 21 F C 1.115 176.937 175.800 0.038 0.000 1.101 21 F CA -0.535 57.524 58.000 0.098 0.000 1.436 21 F CB -1.544 37.524 39.000 0.113 0.000 1.074 21 F HN -0.569 7.014 8.300 -1.027 0.100 0.553 22 K N -2.079 118.284 120.400 -0.062 0.000 2.026 22 K HA -0.305 4.032 4.320 0.028 0.000 0.208 22 K C 2.554 179.090 176.600 -0.107 0.000 1.048 22 K CA 2.278 58.495 56.287 -0.118 0.000 0.929 22 K CB -0.571 31.686 32.500 -0.405 0.000 0.713 22 K HN -0.158 7.750 8.250 -0.256 0.189 0.439 23 K N -3.217 117.024 120.400 -0.264 0.000 2.288 23 K HA -0.115 4.164 4.320 -0.067 0.000 0.201 23 K C 1.522 178.202 176.600 0.133 0.000 1.048 23 K CA 1.058 57.274 56.287 -0.118 0.000 0.956 23 K CB -0.237 32.138 32.500 -0.208 0.000 0.746 23 K HN -0.498 7.470 8.250 -0.471 0.000 0.461 24 H N -1.459 117.681 119.070 0.116 0.000 2.605 24 H HA 0.198 4.796 4.556 0.070 0.000 0.308 24 H C 0.305 175.677 175.328 0.073 0.000 1.080 24 H CA -1.679 54.453 56.048 0.141 0.000 1.119 24 H CB -1.212 28.721 29.762 0.284 0.000 1.479 24 H HN -0.676 7.423 8.280 -0.085 0.130 0.537 25 C N -1.821 117.556 119.300 0.127 0.000 2.409 25 C HA -0.205 4.231 4.460 -0.040 0.000 0.284 25 C C 0.658 175.351 174.990 -0.494 0.000 1.354 25 C CA 1.318 60.261 59.018 -0.125 0.000 1.787 25 C CB -0.191 27.566 27.740 0.029 0.000 1.900 25 C HN -0.515 7.697 8.230 0.136 0.100 0.520 26 T N 0.484 114.900 114.554 -0.231 0.000 3.285 26 T HA 0.073 4.265 4.350 -0.263 0.000 0.232 26 T C -0.822 173.768 174.700 -0.184 0.000 0.973 26 T CA 0.356 62.330 62.100 -0.210 0.000 1.023 26 T CB -1.395 67.426 68.868 -0.078 0.000 1.158 26 T HN 0.025 8.181 8.240 -0.077 0.038 0.590 27 L N -0.042 120.981 121.223 -0.333 0.000 3.122 27 L HA 0.190 4.525 4.340 -0.008 0.000 0.296 27 L C -1.592 175.167 176.870 -0.185 0.000 1.040 27 L CA -0.041 54.743 54.840 -0.092 0.000 1.164 27 L CB 2.811 44.953 42.059 0.138 0.000 1.990 27 L HN -0.652 7.068 8.230 -0.728 0.073 0.579 28 Y N -5.986 114.189 120.300 -0.208 0.000 2.568 28 Y HA 0.215 4.149 4.550 -1.026 0.000 0.327 28 Y C -0.577 175.127 175.900 -0.326 0.000 1.163 28 Y CA -2.220 55.534 58.100 -0.578 0.000 1.219 28 Y CB 1.225 39.303 38.460 -0.636 0.000 1.308 28 Y HN -0.891 6.620 8.280 -1.282 0.000 0.503 29 T N 0.034 114.558 114.554 -0.050 0.000 3.042 29 T HA -0.018 4.330 4.350 -0.003 0.000 0.245 29 T C -0.410 174.350 174.700 0.101 0.000 1.029 29 T CA 0.936 63.047 62.100 0.019 0.000 1.120 29 T CB 1.314 70.168 68.868 -0.024 0.000 0.917 29 T HN 0.667 8.657 8.240 -0.245 0.103 0.467 30 A N 1.524 124.363 122.820 0.032 0.000 2.485 30 A HA 0.210 4.539 4.320 0.015 0.000 0.285 30 A C -2.387 175.085 177.584 -0.187 0.000 1.045 30 A CA 0.025 52.040 52.037 -0.037 0.000 0.792 30 A CB 2.158 21.139 19.000 -0.033 0.000 1.307 30 A HN -0.673 7.443 8.150 -0.058 0.000 0.406 31 V N 4.730 124.468 119.914 -0.294 0.000 2.546 31 V HA 0.365 4.266 4.120 -0.364 0.000 0.284 31 V C -0.424 175.574 176.094 -0.159 0.000 1.050 31 V CA -1.191 60.909 62.300 -0.333 0.000 0.981 31 V CB 2.444 33.984 31.823 -0.472 0.000 0.990 31 V HN 0.246 8.280 8.190 -0.261 0.000 0.474 32 S N 8.578 124.217 115.700 -0.103 0.000 2.617 32 S HA 0.277 4.711 4.470 -0.061 0.000 0.283 32 S C 0.182 174.791 174.600 0.015 0.000 1.189 32 S CA -0.571 57.603 58.200 -0.043 0.000 1.036 32 S CB 1.594 64.779 63.200 -0.025 0.000 1.014 32 S HN 0.010 8.252 8.310 -0.112 0.000 0.522 33 S N 0.908 116.621 115.700 0.022 0.000 2.580 33 S HA -0.094 4.399 4.470 0.039 0.000 0.266 33 S C 0.394 175.084 174.600 0.149 0.000 1.354 33 S CA -0.125 58.110 58.200 0.058 0.000 1.008 33 S CB 0.612 63.833 63.200 0.036 0.000 0.898 33 S HN 0.182 8.484 8.310 -0.012 0.000 0.555 34 T N 5.736 120.356 114.554 0.111 0.000 2.853 34 T HA -0.165 4.229 4.350 0.074 0.000 0.298 34 T C -0.732 174.071 174.700 0.172 0.000 0.978 34 T CA 1.470 63.628 62.100 0.096 0.000 1.152 34 T CB -0.113 68.773 68.868 0.029 0.000 0.914 34 T HN 0.176 8.459 8.240 0.072 0.000 0.539 35 W N 5.910 127.158 121.300 -0.087 0.000 3.018 35 W HA 0.344 4.974 4.660 -0.051 0.000 0.382 35 W C -3.325 173.141 176.519 -0.088 0.000 1.161 35 W CA -1.228 56.061 57.345 -0.093 0.000 1.144 35 W CB 2.205 31.578 29.460 -0.145 0.000 1.499 35 W HN 0.913 8.991 8.180 -0.169 0.000 0.596 36 H N -1.380 117.495 119.070 -0.324 0.000 2.932 36 H HA 0.204 3.870 4.556 -1.484 0.000 0.307 36 H C -1.537 173.596 175.328 -0.325 0.000 1.391 36 H CA -0.452 55.151 56.048 -0.740 0.000 1.130 36 H CB 3.273 32.833 29.762 -0.336 0.000 1.836 36 H HN -0.086 8.390 8.280 0.327 0.000 0.522 37 W N 1.459 122.021 121.300 -1.229 0.000 2.510 37 W HA 0.036 4.685 4.660 -0.019 0.000 0.388 37 W C -0.435 175.997 176.519 -0.145 0.000 1.092 37 W CA -1.544 55.525 57.345 -0.461 0.000 1.562 37 W CB -0.677 28.481 29.460 -0.503 0.000 1.603 37 W HN 0.330 6.940 8.180 -2.617 0.000 0.396 38 T N 4.286 119.020 114.554 0.299 0.000 2.860 38 T HA -0.137 4.412 4.350 0.330 0.000 0.299 38 T C 0.629 175.467 174.700 0.230 0.000 1.045 38 T CA 0.558 62.825 62.100 0.279 0.000 1.071 38 T CB 0.772 69.768 68.868 0.213 0.000 0.985 38 T HN -0.294 8.129 8.240 0.304 0.000 0.537 39 G N 2.689 111.602 108.800 0.187 0.000 2.523 39 G HA2 -0.008 4.042 3.960 0.150 0.000 0.291 39 G HA3 -0.008 4.052 3.960 0.167 0.000 0.291 39 G C -1.894 173.101 174.900 0.158 0.000 1.450 39 G CA -0.022 45.176 45.100 0.163 0.000 0.790 39 G HN -0.209 8.187 8.290 0.176 0.000 0.496 40 H N -1.287 117.821 119.070 0.064 0.000 2.352 40 H HA -0.245 4.338 4.556 0.044 0.000 0.299 40 H C -0.065 175.288 175.328 0.042 0.000 1.097 40 H CA 1.810 57.886 56.048 0.046 0.000 1.311 40 H CB 0.419 30.202 29.762 0.035 0.000 1.377 40 H HN 0.004 8.432 8.280 0.247 0.000 0.504 41 N N -0.432 118.413 118.700 0.242 0.000 2.476 41 N HA 0.177 5.009 4.740 0.153 0.000 0.257 41 N C -0.613 174.965 175.510 0.114 0.000 0.970 41 N CA -0.305 52.833 53.050 0.147 0.000 0.938 41 N CB 0.977 39.516 38.487 0.086 0.000 1.144 41 N HN -0.095 8.416 8.380 0.218 0.000 0.500 42 V N 0.407 120.377 119.914 0.094 0.000 3.553 42 V HA 0.240 4.446 4.120 0.144 0.000 0.287 42 V C -0.263 175.862 176.094 0.052 0.000 1.111 42 V CA -0.680 61.676 62.300 0.094 0.000 0.950 42 V CB 0.922 32.786 31.823 0.069 0.000 1.243 42 V HN 0.369 8.606 8.190 0.079 0.000 0.443 43 K N 0.208 120.632 120.400 0.041 0.000 2.642 43 K HA 0.029 4.350 4.320 0.003 0.000 0.214 43 K C -0.242 176.333 176.600 -0.041 0.000 1.451 43 K CA 0.369 56.670 56.287 0.023 0.000 0.917 43 K CB 0.737 33.290 32.500 0.088 0.000 1.779 43 K HN 0.255 8.536 8.250 0.051 0.000 0.447 44 H N -1.938 117.113 119.070 -0.030 0.000 3.590 44 H HA 0.154 4.684 4.556 -0.044 0.000 0.318 44 H C -1.405 173.853 175.328 -0.116 0.000 1.648 44 H CA -0.509 55.506 56.048 -0.055 0.000 1.174 44 H CB 1.519 31.260 29.762 -0.036 0.000 1.702 44 H HN -0.105 8.221 8.280 0.077 0.000 0.713 45 K N 2.688 123.185 120.400 0.162 0.000 2.310 45 K HA 0.147 4.407 4.320 -0.100 0.000 0.290 45 K C -0.046 176.492 176.600 -0.102 0.000 1.077 45 K CA 0.424 56.693 56.287 -0.031 0.000 0.922 45 K CB 0.360 32.861 32.500 0.003 0.000 1.057 45 K HN 0.206 8.660 8.250 0.340 0.000 0.479 46 S N 3.919 119.480 115.700 -0.232 0.000 3.025 46 S HA 0.186 4.799 4.470 -0.091 -0.198 0.251 46 S C -0.822 173.671 174.600 -0.178 0.000 0.954 46 S CA -0.706 57.395 58.200 -0.164 0.000 1.092 46 S CB 0.954 64.105 63.200 -0.082 0.000 1.079 46 S HN 0.304 8.382 8.310 -0.386 0.000 0.543 47 A N 1.853 124.542 122.820 -0.219 0.000 2.639 47 A HA -0.222 3.982 4.320 -0.193 0.000 0.229 47 A C -1.309 176.129 177.584 -0.244 0.000 1.062 47 A CA 1.504 53.422 52.037 -0.198 0.000 0.761 47 A CB 0.488 19.403 19.000 -0.142 0.000 0.988 47 A HN -0.267 7.758 8.150 -0.208 0.000 0.510 48 I N -2.278 118.009 120.570 -0.472 0.000 2.802 48 I HA 0.363 4.309 4.170 -0.374 0.000 0.298 48 I C -1.635 174.070 176.117 -0.688 0.000 1.176 48 I CA -0.769 60.161 61.300 -0.617 0.000 1.025 48 I CB 4.172 41.633 38.000 -0.898 0.000 1.243 48 I HN 0.793 8.547 8.210 -0.564 0.117 0.424 49 V N 3.382 123.068 119.914 -0.381 0.000 3.164 49 V HA 0.483 4.648 4.120 0.076 0.000 0.313 49 V C -1.961 174.085 176.094 -0.080 0.000 1.188 49 V CA -2.598 59.644 62.300 -0.096 0.000 1.058 49 V CB 4.781 36.597 31.823 -0.011 0.000 1.110 49 V HN -0.187 7.803 8.190 -0.333 0.000 0.453 50 T N 2.417 117.006 114.554 0.058 0.000 2.894 50 T HA 0.541 5.091 4.350 0.069 -0.158 0.309 50 T C -2.123 172.554 174.700 -0.038 0.000 1.208 50 T CA -0.366 61.785 62.100 0.084 0.000 1.016 50 T CB 3.299 72.337 68.868 0.282 0.000 1.192 50 T HN -0.105 8.184 8.240 0.081 0.000 0.491 51 L N 3.574 124.761 121.223 -0.059 0.000 2.438 51 L HA 0.480 4.652 4.340 -0.280 0.000 0.270 51 L C -1.618 175.196 176.870 -0.093 0.000 0.972 51 L CA -0.560 54.150 54.840 -0.216 0.000 0.831 51 L CB 4.722 46.528 42.059 -0.421 0.000 1.273 51 L HN 0.043 8.291 8.230 0.029 0.000 0.405 52 T N 6.539 120.993 114.554 -0.167 0.000 2.799 52 T HA 0.522 5.125 4.350 0.119 -0.181 0.286 52 T C -0.844 173.758 174.700 -0.163 0.000 0.973 52 T CA -0.168 61.915 62.100 -0.028 0.000 1.035 52 T CB 1.050 69.905 68.868 -0.022 0.000 0.932 52 T HN 0.003 8.110 8.240 -0.221 0.000 0.469 53 Y N 4.492 124.792 120.300 0.000 0.000 2.487 53 Y HA 0.210 4.774 4.550 0.024 0.000 0.337 53 Y C -0.382 175.550 175.900 0.052 0.000 1.076 53 Y CA -0.138 57.975 58.100 0.022 0.000 1.115 53 Y CB 3.032 41.497 38.460 0.007 0.000 1.235 53 Y HN -0.359 8.158 8.280 0.395 0.000 0.468 54 D N 0.038 120.543 120.400 0.175 0.000 2.363 54 D HA -0.079 4.623 4.640 0.103 0.000 0.220 54 D C -1.077 175.316 176.300 0.154 0.000 0.994 54 D CA 1.758 55.835 54.000 0.129 0.000 0.890 54 D CB 0.642 41.496 40.800 0.090 0.000 0.906 54 D HN 0.320 8.783 8.370 0.154 0.000 0.530 55 S N -5.603 110.222 115.700 0.209 0.000 2.595 55 S HA 0.063 4.626 4.470 0.155 0.000 0.270 55 S C -0.749 173.973 174.600 0.203 0.000 1.145 55 S CA -0.938 57.377 58.200 0.191 0.000 0.825 55 S CB 1.901 65.217 63.200 0.195 0.000 1.107 55 S HN -0.981 7.430 8.310 0.270 0.061 0.461 56 E N 1.875 122.185 120.200 0.183 0.000 2.072 56 E HA -0.210 4.203 4.350 0.105 0.000 0.191 56 E C 1.399 178.088 176.600 0.148 0.000 0.985 56 E CA 3.192 59.682 56.400 0.149 0.000 0.801 56 E CB -0.016 29.779 29.700 0.158 0.000 0.750 56 E HN 0.644 9.103 8.360 0.165 0.000 0.452 57 W N 0.465 121.786 121.300 0.035 0.000 2.317 57 W HA -0.301 4.502 4.660 0.023 -0.130 0.318 57 W C 2.085 178.630 176.519 0.043 0.000 1.227 57 W CA 2.769 60.133 57.345 0.031 0.000 1.269 57 W CB -0.239 29.239 29.460 0.030 0.000 1.155 57 W HN -0.246 8.158 8.180 0.375 0.000 0.484 58 Q N -1.775 118.092 119.800 0.111 0.000 2.181 58 Q HA -0.502 3.788 4.340 -0.083 0.000 0.205 58 Q C 2.109 178.109 176.000 -0.001 0.000 0.980 58 Q CA 3.466 59.297 55.803 0.047 0.000 0.862 58 Q CB -0.272 28.616 28.738 0.249 0.000 0.905 58 Q HN -0.463 8.017 8.270 0.350 0.000 0.429 59 R N -1.298 119.137 120.500 -0.109 0.000 2.083 59 R HA -0.410 3.245 4.340 -1.142 0.000 0.237 59 R C 1.988 178.122 176.300 -0.278 0.000 1.137 59 R CA 3.970 59.771 56.100 -0.498 0.000 0.951 59 R CB -0.303 29.732 30.300 -0.441 0.000 0.851 59 R HN -0.613 7.506 8.270 -0.021 0.139 0.434 60 D N -2.534 117.722 120.400 -0.239 0.000 2.218 60 D HA -0.278 4.277 4.640 -0.142 0.000 0.204 60 D C 2.240 178.411 176.300 -0.215 0.000 0.976 60 D CA 3.158 57.029 54.000 -0.216 0.000 0.853 60 D CB -1.004 39.625 40.800 -0.284 0.000 0.939 60 D HN -0.398 7.830 8.370 -0.237 0.000 0.481 61 Q N -0.762 118.882 119.800 -0.259 0.000 2.016 61 Q HA -0.307 3.882 4.340 -0.251 0.000 0.200 61 Q C 2.154 178.127 176.000 -0.045 0.000 0.978 61 Q CA 2.571 58.258 55.803 -0.193 0.000 0.833 61 Q CB -0.177 28.449 28.738 -0.186 0.000 0.895 61 Q HN -0.896 7.046 8.270 -0.314 0.140 0.427 62 F N 1.485 121.402 119.950 -0.055 0.000 2.095 62 F HA -0.392 4.151 4.527 0.027 0.000 0.298 62 F C 1.344 177.158 175.800 0.023 0.000 1.104 62 F CA 3.153 61.186 58.000 0.055 0.000 1.232 62 F CB 0.038 39.211 39.000 0.289 0.000 0.987 62 F HN -0.720 7.732 8.300 0.253 0.000 0.475 63 L N -5.211 116.082 121.223 0.117 0.000 2.261 63 L HA -0.390 3.912 4.340 -0.062 0.000 0.216 63 L C 0.920 177.711 176.870 -0.132 0.000 1.114 63 L CA 2.111 56.940 54.840 -0.020 0.000 0.777 63 L CB -0.203 41.894 42.059 0.062 0.000 0.910 63 L HN -0.533 7.860 8.230 0.273 0.000 0.440 64 S N -4.214 111.400 115.700 -0.143 0.000 2.501 64 S HA -0.092 4.317 4.470 -0.103 0.000 0.220 64 S C 1.355 175.859 174.600 -0.160 0.000 0.997 64 S CA 1.583 59.703 58.200 -0.133 0.000 0.919 64 S CB 0.365 63.485 63.200 -0.134 0.000 0.778 64 S HN -0.384 7.670 8.310 -0.128 0.180 0.523 65 Q N -1.222 118.431 119.800 -0.246 0.000 2.408 65 Q HA 0.079 4.302 4.340 -0.195 0.000 0.205 65 Q C -0.419 175.505 176.000 -0.126 0.000 0.919 65 Q CA 0.469 56.107 55.803 -0.274 0.000 0.932 65 Q CB 1.842 30.209 28.738 -0.617 0.000 1.058 65 Q HN -0.254 7.670 8.270 -0.291 0.172 0.517 66 V N -3.642 116.139 119.914 -0.222 0.000 2.638 66 V HA 0.245 4.365 4.120 -0.000 0.000 0.306 66 V C -1.893 174.149 176.094 -0.087 0.000 1.052 66 V CA -2.793 59.436 62.300 -0.118 0.000 0.885 66 V CB 1.554 33.238 31.823 -0.232 0.000 0.999 66 V HN -0.546 7.402 8.190 -0.337 0.039 0.424 67 K N 5.199 125.585 120.400 -0.025 0.000 2.276 67 K HA 0.041 4.351 4.320 -0.017 0.000 0.285 67 K C -0.286 176.326 176.600 0.020 0.000 1.062 67 K CA -0.959 55.323 56.287 -0.008 0.000 0.918 67 K CB -0.081 32.417 32.500 -0.004 0.000 1.055 67 K HN 0.118 8.363 8.250 -0.009 0.000 0.477 68 I N 7.733 128.323 120.570 0.033 0.000 2.294 68 I HA 0.106 4.328 4.170 0.086 0.000 0.295 68 I C -1.454 174.688 176.117 0.041 0.000 1.098 68 I CA -4.801 56.536 61.300 0.063 0.000 1.277 68 I CB -1.838 36.211 38.000 0.083 0.000 1.434 68 I HN 0.243 8.466 8.210 0.021 0.000 0.498 69 P HA -0.116 4.312 4.420 0.013 0.000 0.268 69 P C 0.348 177.661 177.300 0.021 0.000 1.189 69 P CA -0.136 62.975 63.100 0.020 0.000 0.771 69 P CB 0.743 32.452 31.700 0.015 0.000 0.822 70 K N -0.643 119.765 120.400 0.013 0.000 2.439 70 K HA -0.182 4.148 4.320 0.017 0.000 0.197 70 K C 0.630 177.238 176.600 0.014 0.000 1.041 70 K CA 2.127 58.422 56.287 0.014 0.000 0.970 70 K CB -0.123 32.381 32.500 0.008 0.000 0.773 70 K HN 0.407 8.662 8.250 0.009 0.000 0.479 71 T N -2.475 112.086 114.554 0.011 0.000 3.067 71 T HA -0.155 4.200 4.350 0.008 0.000 0.261 71 T C -0.259 174.451 174.700 0.016 0.000 1.110 71 T CA 1.015 63.120 62.100 0.009 0.000 1.113 71 T CB 0.189 69.057 68.868 -0.000 0.000 0.917 71 T HN -0.517 7.676 8.240 0.010 0.053 0.499 72 I N 2.430 123.014 120.570 0.025 0.000 2.325 72 I HA 0.033 4.406 4.170 0.028 -0.186 0.291 72 I C -0.761 175.383 176.117 0.044 0.000 1.019 72 I CA -0.552 60.769 61.300 0.035 0.000 1.302 72 I CB 1.082 39.111 38.000 0.048 0.000 1.401 72 I HN -0.886 7.191 8.210 0.025 0.148 0.485 73 T N 9.929 124.509 114.554 0.045 0.000 2.845 73 T HA 0.155 4.532 4.350 0.045 0.000 0.288 73 T C -0.635 174.103 174.700 0.064 0.000 0.980 73 T CA -0.137 61.993 62.100 0.050 0.000 1.071 73 T CB 0.853 69.751 68.868 0.050 0.000 0.941 73 T HN 0.259 8.524 8.240 0.041 0.000 0.487 74 V N 5.924 125.876 119.914 0.063 0.000 3.262 74 V HA 0.202 4.492 4.120 0.085 -0.119 0.313 74 V C 0.439 176.574 176.094 0.068 0.000 1.070 74 V CA -0.945 61.397 62.300 0.071 0.000 1.049 74 V CB 1.427 33.286 31.823 0.061 0.000 1.157 74 V HN 0.246 8.468 8.190 0.053 0.000 0.454 75 S N -0.433 115.307 115.700 0.068 0.000 2.564 75 S HA 0.302 4.790 4.470 0.029 0.000 0.274 75 S C -2.124 172.456 174.600 -0.033 0.000 1.124 75 S CA -0.362 57.864 58.200 0.044 0.000 0.869 75 S CB 2.522 65.799 63.200 0.129 0.000 1.105 75 S HN -0.134 8.216 8.310 0.068 0.000 0.472 76 T N -0.432 114.063 114.554 -0.098 0.000 2.886 76 T HA 0.362 4.569 4.350 -0.239 0.000 0.292 76 T C -0.799 173.662 174.700 -0.398 0.000 1.012 76 T CA -1.420 60.544 62.100 -0.227 0.000 0.982 76 T CB 1.837 70.614 68.868 -0.152 0.000 1.018 76 T HN 0.056 8.250 8.240 -0.077 0.000 0.451 77 G N 2.431 110.779 108.800 -0.752 0.000 2.489 77 G HA2 0.105 3.545 3.960 -0.867 0.000 0.305 77 G HA3 0.105 3.792 3.960 -0.455 0.000 0.305 77 G C -2.949 171.118 174.900 -1.389 0.000 1.311 77 G CA 0.543 45.106 45.100 -0.895 0.000 0.813 77 G HN -0.045 7.773 8.290 -0.787 0.000 0.480 78 F N -2.371 117.585 119.950 0.010 0.000 2.619 78 F HA 0.826 5.574 4.527 0.022 -0.209 0.308 78 F C -1.028 174.777 175.800 0.008 0.000 1.097 78 F CA -1.971 56.038 58.000 0.014 0.000 0.953 78 F CB 3.964 42.973 39.000 0.015 0.000 1.287 78 F HN -0.160 8.047 8.300 -0.155 0.000 0.446 79 M N 1.067 120.779 119.600 0.187 0.000 2.821 79 M HA 0.373 4.901 4.480 0.080 0.000 0.304 79 M C -1.870 174.483 176.300 0.087 0.000 1.233 79 M CA -0.759 54.600 55.300 0.098 0.000 0.851 79 M CB 2.954 35.587 32.600 0.055 0.000 1.723 79 M HN 0.443 8.865 8.290 0.219 0.000 0.493 80 S N 1.240 116.972 115.700 0.053 0.000 2.789 80 S HA 0.345 4.839 4.470 0.041 0.000 0.286 80 S C -2.091 172.522 174.600 0.023 0.000 1.153 80 S CA -0.415 57.808 58.200 0.038 0.000 1.084 80 S CB -0.088 63.132 63.200 0.034 0.000 1.036 80 S HN 0.170 8.505 8.310 0.041 0.000 0.484 81 I N 0.000 120.582 120.570 0.019 0.000 0.000 81 I HA 0.000 4.174 4.170 0.007 0.000 0.000 81 I CA 0.000 61.306 61.300 0.010 0.000 0.000 81 I CB 0.000 38.003 38.000 0.006 0.000 0.000 81 I HN 0.000 8.224 8.210 0.024 0.000 0.000