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 1wvk_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHHHHHHLEG GGNAQKSAMA RAKNLEKAKA AGKGSQLEAN KKAMSIQCKV DATA SEQUENCE CMQTFICTTS EVKCREHAEA KHPKADVVAC FPHLKK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.042 3.960 0.137 0.000 0.244 1 G C 0.000 175.042 174.900 0.236 0.000 0.946 1 G CA 0.000 45.210 45.100 0.184 0.000 0.502 2 H N 0.208 119.347 119.070 0.115 0.000 3.334 2 H HA 0.198 4.806 4.556 0.088 0.000 0.256 2 H C -1.375 174.076 175.328 0.205 0.000 1.162 2 H CA -0.218 55.905 56.048 0.124 0.000 1.030 2 H CB 1.009 30.838 29.762 0.111 0.000 2.151 2 H HN 0.744 9.033 8.280 0.014 0.000 0.742 3 H N -2.201 116.794 119.070 -0.125 0.000 1.876 3 H HA 0.082 4.631 4.556 -0.012 0.000 0.124 3 H C -1.359 173.964 175.328 -0.009 0.000 0.939 3 H CA 0.817 56.828 56.048 -0.062 0.000 0.511 3 H CB 1.196 30.916 29.762 -0.070 0.000 0.417 3 H HN 0.200 8.472 8.280 -0.013 0.000 0.269 4 H N -2.901 116.112 119.070 -0.095 0.000 2.950 4 H HA 0.061 4.446 4.556 -0.286 0.000 0.307 4 H C -0.155 175.059 175.328 -0.190 0.000 1.403 4 H CA -0.354 55.571 56.048 -0.205 0.000 1.145 4 H CB 1.173 30.852 29.762 -0.140 0.000 1.844 4 H HN -0.263 8.024 8.280 0.011 0.000 0.515 5 H N 0.104 118.908 119.070 -0.443 0.000 2.269 5 H HA -0.093 4.403 4.556 -0.101 0.000 0.299 5 H C 0.756 176.120 175.328 0.059 0.000 1.058 5 H CA 2.388 58.327 56.048 -0.181 0.000 1.246 5 H CB 0.669 30.266 29.762 -0.275 0.000 1.376 5 H HN 0.182 7.645 8.280 -1.361 0.000 0.503 6 H N -3.582 115.494 119.070 0.010 0.000 2.771 6 H HA 0.213 4.712 4.556 -0.095 0.000 0.344 6 H C -1.103 174.076 175.328 -0.248 0.000 1.260 6 H CA -0.892 55.113 56.048 -0.072 0.000 1.276 6 H CB 3.186 32.968 29.762 0.033 0.000 1.881 6 H HN -0.008 8.439 8.280 0.279 0.000 0.615 7 H N 0.578 119.761 119.070 0.188 0.000 3.092 7 H HA 0.233 4.847 4.556 0.097 0.000 0.308 7 H C -0.514 174.854 175.328 0.066 0.000 1.047 7 H CA -0.267 55.836 56.048 0.092 0.000 1.466 7 H CB 0.747 30.527 29.762 0.031 0.000 1.597 7 H HN 0.264 8.625 8.280 0.135 0.000 0.512 8 L N 3.480 124.800 121.223 0.162 0.000 2.975 8 L HA -0.309 4.220 4.340 0.087 -0.137 0.628 8 L C -0.294 176.640 176.870 0.108 0.000 1.006 8 L CA 0.793 55.697 54.840 0.107 0.000 1.321 8 L CB -0.178 41.928 42.059 0.079 0.000 1.705 8 L HN 0.394 8.712 8.230 0.147 0.000 0.822 9 E N 4.412 124.676 120.200 0.108 0.000 2.250 9 E HA 0.027 4.461 4.350 0.140 0.000 0.192 9 E C 0.572 177.214 176.600 0.070 0.000 0.986 9 E CA 0.309 56.775 56.400 0.110 0.000 0.849 9 E CB 1.016 30.779 29.700 0.105 0.000 0.797 9 E HN 0.724 9.423 8.360 0.096 -0.281 0.482 10 G N -1.861 106.972 108.800 0.054 0.000 2.796 10 G HA2 -0.154 3.827 3.960 0.034 0.000 0.198 10 G HA3 -0.154 3.828 3.960 0.037 0.000 0.198 10 G C -0.938 173.980 174.900 0.030 0.000 1.062 10 G CA -0.058 45.065 45.100 0.038 0.000 0.752 10 G HN 0.163 8.798 8.290 0.057 -0.311 0.487 11 G N -0.283 108.535 108.800 0.031 0.000 2.494 11 G HA2 0.092 4.065 3.960 0.021 0.000 0.308 11 G HA3 0.092 4.063 3.960 0.019 0.000 0.308 11 G C -1.257 173.656 174.900 0.023 0.000 1.263 11 G CA 0.127 45.241 45.100 0.023 0.000 0.840 11 G HN -0.362 7.950 8.290 0.037 0.000 0.479 12 G N -0.722 108.088 108.800 0.017 0.000 1.838 12 G HA2 -0.126 3.841 3.960 0.012 0.000 0.067 12 G HA3 -0.126 3.844 3.960 0.017 0.000 0.067 12 G C -1.305 173.601 174.900 0.011 0.000 1.666 12 G CA 0.170 45.279 45.100 0.014 0.000 1.135 12 G HN -0.086 8.212 8.290 0.014 0.000 0.333 13 N N 0.605 119.311 118.700 0.011 0.000 2.385 13 N HA -0.450 4.295 4.740 0.008 0.000 0.290 13 N C -1.859 173.655 175.510 0.006 0.000 1.440 13 N CA 0.566 53.620 53.050 0.008 0.000 0.633 13 N CB -0.315 38.175 38.487 0.006 0.000 0.927 13 N HN 0.143 8.531 8.380 0.014 0.000 0.496 14 A N 3.547 126.370 122.820 0.006 0.000 2.581 14 A HA 0.189 4.511 4.320 0.003 0.000 0.290 14 A C -0.133 177.453 177.584 0.004 0.000 1.119 14 A CA -0.272 51.767 52.037 0.004 0.000 0.670 14 A CB 1.831 20.834 19.000 0.004 0.000 1.280 14 A HN -0.421 7.733 8.150 0.007 0.000 0.425 15 Q N -1.466 118.336 119.800 0.003 0.000 2.181 15 Q HA -0.286 4.055 4.340 0.002 0.000 0.205 15 Q C 1.060 177.063 176.000 0.005 0.000 0.980 15 Q CA 2.455 58.260 55.803 0.003 0.000 0.862 15 Q CB -0.256 28.482 28.738 0.001 0.000 0.905 15 Q HN 0.436 8.707 8.270 0.002 0.000 0.429 16 K N -0.460 119.943 120.400 0.005 0.000 2.551 16 K HA 0.028 4.352 4.320 0.008 0.000 0.204 16 K C 1.166 177.775 176.600 0.014 0.000 1.033 16 K CA -0.013 56.278 56.287 0.008 0.000 1.187 16 K CB -0.759 31.744 32.500 0.005 0.000 0.900 16 K HN 0.152 8.379 8.250 0.004 0.025 0.499 17 S N 0.425 116.134 115.700 0.014 0.000 2.503 17 S HA 0.021 4.507 4.470 0.027 0.000 0.215 17 S C 0.994 175.606 174.600 0.020 0.000 1.003 17 S CA 0.886 59.097 58.200 0.020 0.000 0.910 17 S CB -0.123 63.086 63.200 0.015 0.000 0.790 17 S HN -0.207 7.920 8.310 0.010 0.188 0.514 18 A N 1.745 124.573 122.820 0.014 0.000 2.009 18 A HA -0.242 4.081 4.320 0.005 0.000 0.222 18 A C 0.068 177.659 177.584 0.012 0.000 1.175 18 A CA 2.780 54.822 52.037 0.009 0.000 0.651 18 A CB -0.260 18.744 19.000 0.006 0.000 0.815 18 A HN -0.603 7.513 8.150 0.012 0.041 0.459 19 M N -4.996 114.622 119.600 0.029 0.000 2.627 19 M HA 0.107 4.600 4.480 0.021 0.000 0.236 19 M C 1.789 178.158 176.300 0.115 0.000 1.483 19 M CA 1.108 56.436 55.300 0.047 0.000 1.139 19 M CB 1.403 34.030 32.600 0.044 0.000 1.399 19 M HN -0.643 7.636 8.290 0.032 0.030 0.549 20 A N 1.000 123.893 122.820 0.122 0.000 1.877 20 A HA -0.169 4.325 4.320 0.291 0.000 0.216 20 A C 0.768 178.482 177.584 0.217 0.000 1.186 20 A CA 2.578 54.734 52.037 0.198 0.000 0.620 20 A CB -0.255 18.806 19.000 0.103 0.000 0.822 20 A HN 0.261 8.457 8.150 0.077 0.000 0.443 21 R N -4.374 116.182 120.500 0.093 0.000 2.613 21 R HA 0.282 4.665 4.340 0.071 0.000 0.361 21 R C 0.495 176.802 176.300 0.012 0.000 1.072 21 R CA -1.986 54.147 56.100 0.055 0.000 1.089 21 R CB -0.987 29.340 30.300 0.046 0.000 1.343 21 R HN -0.247 7.960 8.270 0.067 0.103 0.571 22 A N -0.142 122.671 122.820 -0.012 0.000 1.978 22 A HA -0.233 4.080 4.320 -0.011 0.000 0.220 22 A C -0.010 177.552 177.584 -0.038 0.000 1.170 22 A CA 3.078 55.098 52.037 -0.027 0.000 0.636 22 A CB -0.169 18.808 19.000 -0.038 0.000 0.810 22 A HN -0.634 7.340 8.150 -0.003 0.174 0.448 23 K N -5.098 115.262 120.400 -0.066 0.000 2.404 23 K HA -0.012 4.288 4.320 -0.033 0.000 0.194 23 K C 0.289 176.883 176.600 -0.010 0.000 1.023 23 K CA -0.009 56.250 56.287 -0.047 0.000 1.094 23 K CB -0.635 31.820 32.500 -0.076 0.000 0.841 23 K HN -0.158 8.005 8.250 -0.104 0.025 0.523 24 N N 0.156 118.857 118.700 0.001 0.000 2.258 24 N HA -0.084 4.674 4.740 0.031 0.000 0.183 24 N C -0.550 174.969 175.510 0.015 0.000 1.029 24 N CA 1.808 54.871 53.050 0.022 0.000 0.857 24 N CB 1.443 39.950 38.487 0.034 0.000 1.008 24 N HN -0.245 7.916 8.380 -0.005 0.215 0.433 25 L N -0.829 120.400 121.223 0.009 0.000 3.111 25 L HA 0.124 4.466 4.340 0.004 0.000 0.259 25 L C -2.194 174.678 176.870 0.003 0.000 0.946 25 L CA 1.172 56.016 54.840 0.006 0.000 1.119 25 L CB 1.237 43.301 42.059 0.009 0.000 1.698 25 L HN -0.733 7.502 8.230 0.008 0.000 0.540 26 E N 3.375 123.575 120.200 -0.000 0.000 2.465 26 E HA 0.134 4.484 4.350 0.000 0.000 0.209 26 E C 0.650 177.249 176.600 -0.002 0.000 0.951 26 E CA -0.160 56.239 56.400 -0.001 0.000 0.997 26 E CB 0.762 30.459 29.700 -0.004 0.000 1.025 26 E HN 0.369 8.728 8.360 -0.001 0.000 0.500 27 K N -2.674 117.725 120.400 -0.002 0.000 10.479 27 K HA -0.387 3.931 4.320 -0.003 0.000 0.489 27 K C -0.333 176.264 176.600 -0.005 0.000 0.452 27 K CA 2.059 58.344 56.287 -0.003 0.000 1.755 27 K CB -0.898 31.600 32.500 -0.003 0.000 0.798 27 K HN -0.004 8.245 8.250 -0.001 0.000 1.199 28 A N -2.241 120.575 122.820 -0.005 0.000 3.557 28 A HA -0.070 4.246 4.320 -0.007 0.000 0.194 28 A C -1.675 175.905 177.584 -0.007 0.000 1.301 28 A CA 0.346 52.379 52.037 -0.007 0.000 1.197 28 A CB 0.318 19.313 19.000 -0.008 0.000 0.853 28 A HN 0.141 8.265 8.150 -0.005 0.022 0.405 29 K N 0.057 120.452 120.400 -0.007 0.000 2.207 29 K HA 0.161 4.477 4.320 -0.008 0.000 0.255 29 K C 0.092 176.689 176.600 -0.006 0.000 0.941 29 K CA -0.734 55.548 56.287 -0.008 0.000 0.825 29 K CB 1.019 33.512 32.500 -0.010 0.000 1.119 29 K HN -0.190 8.055 8.250 -0.007 0.000 0.430 30 A N 2.550 125.367 122.820 -0.006 0.000 2.121 30 A HA -0.217 4.101 4.320 -0.004 0.000 0.218 30 A C 0.413 177.994 177.584 -0.005 0.000 1.154 30 A CA 2.202 54.236 52.037 -0.004 0.000 0.679 30 A CB -0.295 18.702 19.000 -0.004 0.000 0.795 30 A HN 0.583 8.730 8.150 -0.006 0.000 0.458 31 A N -1.965 120.851 122.820 -0.006 0.000 1.808 31 A HA 0.209 4.526 4.320 -0.005 0.000 0.190 31 A C 1.024 178.603 177.584 -0.008 0.000 1.822 31 A CA 0.051 52.084 52.037 -0.006 0.000 1.090 31 A CB 0.730 19.726 19.000 -0.006 0.000 1.004 31 A HN -0.088 8.004 8.150 -0.007 0.054 0.602 32 G N -0.796 107.998 108.800 -0.010 0.000 2.530 32 G HA2 0.040 3.992 3.960 -0.012 0.000 0.081 32 G HA3 0.040 3.993 3.960 -0.012 0.000 0.081 32 G C -1.549 173.341 174.900 -0.016 0.000 1.062 32 G CA 0.062 45.154 45.100 -0.012 0.000 1.108 32 G HN -0.569 7.715 8.290 -0.010 0.000 0.466 33 K N -1.225 119.164 120.400 -0.018 0.000 2.706 33 K HA 0.143 4.449 4.320 -0.022 0.000 0.179 33 K C -0.806 175.780 176.600 -0.023 0.000 1.768 33 K CA -0.040 56.233 56.287 -0.023 0.000 1.281 33 K CB 1.844 34.326 32.500 -0.030 0.000 1.819 33 K HN -0.020 8.220 8.250 -0.017 0.000 0.602 34 G N -0.430 108.357 108.800 -0.020 0.000 2.404 34 G HA2 -0.096 3.856 3.960 -0.014 0.000 0.253 34 G HA3 -0.096 3.852 3.960 -0.021 0.000 0.253 34 G C -1.819 173.071 174.900 -0.016 0.000 1.253 34 G CA -0.145 44.945 45.100 -0.018 0.000 0.917 34 G HN -0.566 7.713 8.290 -0.019 0.000 0.480 35 S N -0.247 115.445 115.700 -0.014 0.000 3.644 35 S HA -0.173 4.292 4.470 -0.009 0.000 0.584 35 S C -1.792 172.803 174.600 -0.008 0.000 0.658 35 S CA 0.504 58.697 58.200 -0.011 0.000 1.414 35 S CB 0.386 63.577 63.200 -0.014 0.000 0.901 35 S HN -0.170 8.133 8.310 -0.013 0.000 0.867 36 Q N 3.933 123.730 119.800 -0.006 0.000 2.292 36 Q HA 0.179 4.516 4.340 -0.005 0.000 0.270 36 Q C -0.359 175.639 176.000 -0.003 0.000 1.024 36 Q CA -0.664 55.136 55.803 -0.005 0.000 0.768 36 Q CB 1.105 29.841 28.738 -0.004 0.000 1.250 36 Q HN 0.081 8.348 8.270 -0.005 0.000 0.447 37 L N 2.347 123.568 121.223 -0.003 0.000 5.051 37 L HA -0.266 4.072 4.340 -0.003 0.000 0.432 37 L C -0.814 176.054 176.870 -0.003 0.000 1.055 37 L CA 1.120 55.958 54.840 -0.003 0.000 1.095 37 L CB -0.457 41.601 42.059 -0.002 0.000 1.957 37 L HN 0.221 8.448 8.230 -0.004 0.000 0.727 38 E N -1.645 118.552 120.200 -0.004 0.000 2.397 38 E HA 0.057 4.405 4.350 -0.003 0.000 0.254 38 E C -0.254 176.343 176.600 -0.005 0.000 1.231 38 E CA -0.018 56.380 56.400 -0.004 0.000 0.954 38 E CB 0.651 30.348 29.700 -0.005 0.000 1.024 38 E HN -0.184 8.026 8.360 -0.004 0.148 0.481 39 A N -0.044 122.773 122.820 -0.006 0.000 2.257 39 A HA 0.058 4.375 4.320 -0.006 0.000 0.289 39 A C -1.093 176.486 177.584 -0.009 0.000 1.095 39 A CA -0.588 51.444 52.037 -0.007 0.000 0.836 39 A CB 1.116 20.111 19.000 -0.007 0.000 1.111 39 A HN -0.009 8.137 8.150 -0.005 0.000 0.497 40 N N -0.689 118.005 118.700 -0.009 0.000 2.429 40 N HA -0.164 4.570 4.740 -0.011 0.000 0.271 40 N C -0.420 175.083 175.510 -0.013 0.000 1.272 40 N CA 0.610 53.653 53.050 -0.011 0.000 0.921 40 N CB -0.165 38.316 38.487 -0.010 0.000 1.128 40 N HN 0.082 8.457 8.380 -0.008 0.000 0.481 41 K N 1.640 122.031 120.400 -0.016 0.000 2.478 41 K HA 0.154 4.463 4.320 -0.019 0.000 0.205 41 K C 0.048 176.634 176.600 -0.022 0.000 1.033 41 K CA 0.111 56.387 56.287 -0.019 0.000 1.091 41 K CB 0.447 32.934 32.500 -0.021 0.000 0.844 41 K HN 0.120 8.361 8.250 -0.015 0.000 0.507 42 K N -1.008 119.381 120.400 -0.018 0.000 2.458 42 K HA -0.022 4.286 4.320 -0.021 0.000 0.194 42 K C 0.280 176.871 176.600 -0.016 0.000 1.024 42 K CA 0.910 57.186 56.287 -0.018 0.000 1.108 42 K CB -1.899 30.592 32.500 -0.015 0.000 0.846 42 K HN -0.075 8.091 8.250 -0.016 0.075 0.518 43 A N -1.402 121.408 122.820 -0.017 0.000 2.218 43 A HA 0.041 4.354 4.320 -0.012 0.000 0.209 43 A C -0.196 177.378 177.584 -0.016 0.000 1.168 43 A CA -0.029 52.000 52.037 -0.014 0.000 0.804 43 A CB -0.059 18.933 19.000 -0.014 0.000 0.834 43 A HN -0.176 7.838 8.150 -0.018 0.126 0.482 44 M N -1.969 117.619 119.600 -0.020 0.000 3.724 44 M HA -0.383 4.082 4.480 -0.026 0.000 0.163 44 M C -0.372 175.912 176.300 -0.026 0.000 1.462 44 M CA 0.368 55.655 55.300 -0.021 0.000 0.994 44 M CB -2.290 30.302 32.600 -0.013 0.000 1.317 44 M HN -0.426 7.774 8.290 -0.022 0.077 0.455 45 S N 1.700 117.379 115.700 -0.035 0.000 2.354 45 S HA -0.105 4.338 4.470 -0.045 0.000 0.200 45 S C 0.219 174.770 174.600 -0.082 0.000 1.055 45 S CA 1.431 59.601 58.200 -0.050 0.000 1.077 45 S CB 0.977 64.151 63.200 -0.044 0.000 0.992 45 S HN 0.197 8.486 8.310 -0.035 0.000 0.423 46 I N 2.601 123.112 120.570 -0.097 0.000 2.478 46 I HA 0.172 4.209 4.170 -0.222 0.000 0.287 46 I C -2.262 173.828 176.117 -0.045 0.000 1.042 46 I CA -0.838 60.347 61.300 -0.190 0.000 1.067 46 I CB 2.707 40.457 38.000 -0.415 0.000 1.233 46 I HN -0.548 7.627 8.210 -0.059 0.000 0.431 47 Q N 7.521 127.325 119.800 0.008 0.000 2.261 47 Q HA 0.414 5.033 4.340 0.042 -0.254 0.252 47 Q C -0.476 175.653 176.000 0.215 0.000 0.915 47 Q CA -0.955 54.901 55.803 0.087 0.000 0.915 47 Q CB 1.520 30.311 28.738 0.089 0.000 1.204 47 Q HN 0.238 8.509 8.270 0.002 0.000 0.421 48 C N 7.536 126.971 119.300 0.226 0.000 2.585 48 C HA -0.118 4.821 4.460 0.536 -0.158 0.406 48 C C 1.518 176.653 174.990 0.241 0.000 1.312 48 C CA 0.443 59.679 59.018 0.363 0.000 1.924 48 C CB 2.097 30.030 27.740 0.321 0.000 2.578 48 C HN 0.698 8.837 8.230 0.099 0.151 0.580 49 K N 9.276 129.832 120.400 0.259 0.000 2.211 49 K HA -0.253 4.160 4.320 0.154 0.000 0.204 49 K C 0.802 177.471 176.600 0.115 0.000 1.047 49 K CA 1.974 58.361 56.287 0.166 0.000 0.935 49 K CB -0.270 32.313 32.500 0.138 0.000 0.728 49 K HN 0.646 8.987 8.250 0.327 0.106 0.452 50 V N -6.076 113.914 119.914 0.126 0.000 2.490 50 V HA -0.287 3.876 4.120 0.072 0.000 0.250 50 V C 0.409 176.541 176.094 0.062 0.000 1.061 50 V CA 2.579 64.931 62.300 0.086 0.000 1.064 50 V CB 0.137 32.014 31.823 0.091 0.000 0.670 50 V HN -0.574 7.681 8.190 0.172 0.039 0.461 51 C N -2.315 117.023 119.300 0.064 0.000 3.310 51 C HA -0.020 4.463 4.460 0.039 0.000 0.174 51 C C -1.794 173.221 174.990 0.042 0.000 2.626 51 C CA -0.097 58.947 59.018 0.042 0.000 0.955 51 C CB 1.294 29.049 27.740 0.025 0.000 1.308 51 C HN -0.505 7.749 8.230 0.084 0.026 0.688 52 M N -0.781 118.837 119.600 0.030 0.000 4.311 52 M HA 0.085 4.590 4.480 0.042 0.000 0.565 52 M C -0.753 175.544 176.300 -0.004 0.000 1.923 52 M CA -0.259 55.055 55.300 0.023 0.000 0.604 52 M CB 0.841 33.448 32.600 0.013 0.000 1.527 52 M HN -0.221 8.081 8.290 0.020 0.000 0.607 53 Q N -0.807 118.979 119.800 -0.023 0.000 2.225 53 Q HA 0.302 4.587 4.340 -0.092 0.000 0.177 53 Q C -0.426 175.488 176.000 -0.143 0.000 1.073 53 Q CA -1.008 54.732 55.803 -0.105 0.000 1.134 53 Q CB 1.008 29.648 28.738 -0.164 0.000 1.210 53 Q HN -0.255 8.019 8.270 0.007 0.000 0.599 54 T N -1.688 112.692 114.554 -0.290 0.000 2.864 54 T HA 0.824 5.318 4.350 -0.122 -0.218 0.299 54 T C -1.332 173.042 174.700 -0.543 0.000 1.166 54 T CA -1.687 60.259 62.100 -0.257 0.000 1.007 54 T CB 2.186 70.973 68.868 -0.136 0.000 1.219 54 T HN -0.060 7.959 8.240 -0.369 0.000 0.506 55 F N 1.383 121.281 119.950 -0.086 0.000 2.613 55 F HA 0.279 4.770 4.527 -0.060 0.000 0.310 55 F C -0.808 174.929 175.800 -0.105 0.000 1.085 55 F CA -1.352 56.594 58.000 -0.090 0.000 0.945 55 F CB 4.374 43.308 39.000 -0.111 0.000 1.298 55 F HN 0.466 8.683 8.300 0.016 0.093 0.455 56 I N 1.264 121.906 120.570 0.121 0.000 2.588 56 I HA -0.038 4.136 4.170 0.006 0.000 0.283 56 I C -0.207 175.909 176.117 -0.001 0.000 1.119 56 I CA -1.013 60.306 61.300 0.033 0.000 1.419 56 I CB 1.137 39.152 38.000 0.025 0.000 1.394 56 I HN 0.434 8.752 8.210 0.179 0.000 0.562 57 C N 10.631 129.914 119.300 -0.029 0.000 2.896 57 C HA -0.028 4.387 4.460 -0.075 0.000 0.499 57 C C -0.074 174.896 174.990 -0.033 0.000 1.022 57 C CA -0.202 58.786 59.018 -0.049 0.000 1.127 57 C CB -1.720 25.989 27.740 -0.052 0.000 1.452 57 C HN 0.563 8.778 8.230 -0.026 0.000 0.580 58 T N 6.704 121.239 114.554 -0.031 0.000 3.100 58 T HA 0.107 4.445 4.350 -0.021 0.000 0.253 58 T C -0.787 173.893 174.700 -0.033 0.000 1.118 58 T CA 1.353 63.437 62.100 -0.027 0.000 1.058 58 T CB 0.489 69.343 68.868 -0.023 0.000 0.953 58 T HN 0.096 8.255 8.240 -0.032 0.061 0.515 59 T N 0.902 115.434 114.554 -0.038 0.000 2.993 59 T HA 0.320 4.656 4.350 -0.023 0.000 0.312 59 T C -1.047 173.641 174.700 -0.020 0.000 1.115 59 T CA -0.705 61.378 62.100 -0.028 0.000 1.027 59 T CB 3.899 72.748 68.868 -0.032 0.000 1.116 59 T HN -0.694 7.445 8.240 -0.047 0.073 0.464 60 S N 4.653 120.350 115.700 -0.006 0.000 2.341 60 S HA -0.128 4.332 4.470 -0.016 0.000 0.204 60 S C 1.139 175.755 174.600 0.027 0.000 1.038 60 S CA 1.944 60.142 58.200 -0.002 0.000 1.013 60 S CB 0.637 63.835 63.200 -0.003 0.000 0.994 60 S HN 0.229 8.536 8.310 -0.004 0.000 0.430 61 E N -2.156 118.062 120.200 0.029 0.000 1.374 61 E HA -0.018 4.397 4.350 0.108 0.000 0.215 61 E C 1.120 177.721 176.600 0.001 0.000 1.048 61 E CA 0.820 57.233 56.400 0.022 0.000 1.129 61 E CB 0.237 29.887 29.700 -0.082 0.000 4.608 61 E HN -0.097 8.274 8.360 0.017 0.000 0.729 62 V N 2.652 122.566 119.914 -0.000 0.000 2.453 62 V HA -0.444 3.683 4.120 0.011 0.000 0.247 62 V C 1.207 177.321 176.094 0.032 0.000 1.048 62 V CA 4.070 66.377 62.300 0.011 0.000 1.049 62 V CB -0.017 31.809 31.823 0.006 0.000 0.672 62 V HN -0.290 7.897 8.190 -0.005 0.000 0.457 63 K N -0.169 120.250 120.400 0.031 0.000 2.217 63 K HA -0.173 4.320 4.320 0.042 -0.148 0.202 63 K C 1.730 178.369 176.600 0.064 0.000 1.051 63 K CA 2.460 58.770 56.287 0.038 0.000 0.952 63 K CB -0.340 32.170 32.500 0.017 0.000 0.736 63 K HN -0.675 7.588 8.250 0.022 0.000 0.453 64 C N -6.182 113.162 119.300 0.073 0.000 2.485 64 C HA 0.010 4.541 4.460 0.118 0.000 0.277 64 C C 1.539 176.622 174.990 0.154 0.000 1.376 64 C CA 0.295 59.384 59.018 0.117 0.000 1.759 64 C CB -0.107 27.713 27.740 0.134 0.000 1.970 64 C HN 0.035 8.180 8.230 0.063 0.123 0.509 65 R N 2.953 123.519 120.500 0.110 0.000 2.083 65 R HA -0.356 4.052 4.340 0.114 0.000 0.237 65 R C 1.778 178.137 176.300 0.098 0.000 1.137 65 R CA 3.737 59.896 56.100 0.098 0.000 0.951 65 R CB -0.022 30.316 30.300 0.064 0.000 0.851 65 R HN 0.195 8.301 8.270 0.082 0.214 0.434 66 E N -2.963 117.293 120.200 0.093 0.000 2.106 66 E HA -0.340 4.049 4.350 0.065 0.000 0.192 66 E C 2.282 178.946 176.600 0.107 0.000 0.984 66 E CA 2.688 59.138 56.400 0.084 0.000 0.806 66 E CB -0.694 29.047 29.700 0.069 0.000 0.750 66 E HN -0.403 8.008 8.360 0.085 0.000 0.458 67 H N 0.554 119.647 119.070 0.038 0.000 2.495 67 H HA -0.158 4.411 4.556 0.022 0.000 0.287 67 H C 0.891 176.247 175.328 0.046 0.000 1.033 67 H CA 2.611 58.679 56.048 0.033 0.000 1.307 67 H CB 0.241 30.021 29.762 0.030 0.000 1.401 67 H HN -0.749 7.566 8.280 0.221 0.098 0.555 68 A N -0.460 122.442 122.820 0.135 0.000 1.840 68 A HA -0.149 4.384 4.320 0.118 -0.143 0.214 68 A C 2.600 180.286 177.584 0.169 0.000 1.198 68 A CA 2.292 54.404 52.037 0.125 0.000 0.608 68 A CB -0.412 18.665 19.000 0.128 0.000 0.839 68 A HN -0.190 7.899 8.150 0.169 0.161 0.443 69 E N -0.993 119.297 120.200 0.151 0.000 2.160 69 E HA -0.326 4.209 4.350 0.308 0.000 0.195 69 E C 1.677 178.364 176.600 0.146 0.000 0.991 69 E CA 2.650 59.171 56.400 0.203 0.000 0.810 69 E CB -0.418 29.337 29.700 0.092 0.000 0.742 69 E HN -0.322 8.102 8.360 0.108 0.000 0.466 70 A N -4.216 118.608 122.820 0.006 0.000 2.167 70 A HA -0.135 4.148 4.320 -0.061 0.000 0.214 70 A C 0.593 178.040 177.584 -0.229 0.000 1.151 70 A CA 1.792 53.773 52.037 -0.093 0.000 0.735 70 A CB -0.065 18.880 19.000 -0.092 0.000 0.802 70 A HN -0.499 7.636 8.150 0.012 0.022 0.467 71 K N -4.226 115.995 120.400 -0.298 0.000 2.678 71 K HA 0.169 4.262 4.320 -0.378 0.000 0.240 71 K C -0.777 175.484 176.600 -0.566 0.000 1.508 71 K CA -0.480 55.570 56.287 -0.395 0.000 0.824 71 K CB 1.594 33.853 32.500 -0.401 0.000 1.893 71 K HN -0.273 7.682 8.250 -0.161 0.198 0.366 72 H N -2.818 116.200 119.070 -0.086 0.000 2.496 72 H HA -0.186 4.349 4.556 -0.036 0.000 0.323 72 H C -1.317 173.986 175.328 -0.040 0.000 1.054 72 H CA -0.745 55.274 56.048 -0.049 0.000 1.095 72 H CB -2.586 27.150 29.762 -0.043 0.000 1.595 72 H HN 0.258 8.489 8.280 -0.082 0.000 0.388 73 P HA -0.146 4.234 4.420 -0.067 0.000 0.212 73 P C -0.709 176.601 177.300 0.016 0.000 1.180 73 P CA 1.431 64.511 63.100 -0.033 0.000 0.906 73 P CB 0.541 32.221 31.700 -0.034 0.000 0.782 74 K N -6.634 113.780 120.400 0.023 0.000 2.769 74 K HA 0.096 4.433 4.320 0.029 0.000 0.155 74 K C -0.463 176.148 176.600 0.018 0.000 1.162 74 K CA -0.221 56.080 56.287 0.022 0.000 1.149 74 K CB -0.336 32.172 32.500 0.013 0.000 0.871 74 K HN -0.404 7.859 8.250 0.021 0.000 0.440 75 A N 0.722 123.557 122.820 0.024 0.000 1.888 75 A HA -0.533 3.802 4.320 0.024 0.000 0.344 75 A C 0.032 177.626 177.584 0.016 0.000 1.767 75 A CA 2.212 54.258 52.037 0.017 0.000 1.063 75 A CB -1.169 17.831 19.000 -0.001 0.000 1.470 75 A HN 0.003 8.174 8.150 0.035 0.000 0.706 76 D N -1.390 119.018 120.400 0.014 0.000 4.590 76 D HA -0.428 4.222 4.640 0.017 0.000 0.236 76 D C 1.792 178.102 176.300 0.017 0.000 0.534 76 D CA 2.774 56.784 54.000 0.016 0.000 1.368 76 D CB -0.944 39.865 40.800 0.016 0.000 0.860 76 D HN -0.148 8.211 8.370 0.011 0.018 0.382 77 V N -4.365 115.557 119.914 0.014 0.000 2.809 77 V HA -0.143 3.986 4.120 0.014 0.000 0.256 77 V C 0.677 176.756 176.094 -0.026 0.000 1.080 77 V CA 2.606 64.909 62.300 0.005 0.000 1.102 77 V CB 0.149 31.977 31.823 0.009 0.000 0.705 77 V HN -0.232 7.968 8.190 0.016 0.000 0.475 78 V N -5.544 114.364 119.914 -0.010 0.000 3.444 78 V HA 0.273 4.350 4.120 -0.070 0.000 0.308 78 V C 0.297 176.389 176.094 -0.004 0.000 1.371 78 V CA -1.315 60.975 62.300 -0.016 0.000 1.141 78 V CB -1.434 30.407 31.823 0.029 0.000 1.037 78 V HN 0.133 8.190 8.190 0.008 0.137 0.433 79 A N 1.959 124.781 122.820 0.003 0.000 2.168 79 A HA -0.064 4.253 4.320 -0.005 0.000 0.215 79 A C 0.475 178.081 177.584 0.036 0.000 1.152 79 A CA 2.727 54.771 52.037 0.011 0.000 0.716 79 A CB -0.705 18.305 19.000 0.018 0.000 0.794 79 A HN -0.421 7.519 8.150 0.004 0.212 0.465 80 C N -4.827 114.499 119.300 0.043 0.000 2.481 80 C HA -0.169 4.387 4.460 0.159 0.000 0.275 80 C C -1.133 173.977 174.990 0.200 0.000 1.419 80 C CA 2.201 61.288 59.018 0.115 0.000 1.773 80 C CB 0.708 28.494 27.740 0.076 0.000 1.862 80 C HN -0.325 7.845 8.230 -0.000 0.059 0.530 81 F N -1.099 118.805 119.950 -0.078 0.000 3.282 81 F HA 0.434 4.972 4.527 0.018 0.000 0.398 81 F C -2.752 173.034 175.800 -0.022 0.000 1.205 81 F CA -2.395 55.587 58.000 -0.030 0.000 1.273 81 F CB 1.617 40.583 39.000 -0.056 0.000 2.153 81 F HN -0.257 7.922 8.300 0.079 0.169 0.680 82 P HA 0.027 4.464 4.420 -0.116 -0.087 0.236 82 P C 0.171 177.276 177.300 -0.325 0.000 1.172 82 P CA 0.862 63.818 63.100 -0.240 0.000 0.759 82 P CB -0.080 31.477 31.700 -0.238 0.000 0.843 83 H N -2.349 116.422 119.070 -0.498 0.000 2.559 83 H HA -0.096 4.315 4.556 -0.242 0.000 0.273 83 H C 0.055 175.334 175.328 -0.081 0.000 1.000 83 H CA 2.603 58.450 56.048 -0.334 0.000 1.195 83 H CB -0.752 28.734 29.762 -0.460 0.000 1.368 83 H HN 0.175 7.857 8.280 -0.831 0.099 0.592 84 L N -5.904 115.370 121.223 0.086 0.000 2.592 84 L HA 0.172 4.635 4.340 0.205 0.000 0.227 84 L C -0.705 176.260 176.870 0.157 0.000 1.127 84 L CA -0.338 54.602 54.840 0.167 0.000 0.884 84 L CB -0.073 42.082 42.059 0.160 0.000 1.065 84 L HN -0.713 7.440 8.230 0.005 0.080 0.457 85 K N -0.260 120.183 120.400 0.072 0.000 2.668 85 K HA 0.102 4.499 4.320 0.128 0.000 0.246 85 K C -0.959 175.658 176.600 0.028 0.000 0.976 85 K CA -1.177 55.157 56.287 0.079 0.000 0.902 85 K CB 0.433 32.967 32.500 0.058 0.000 1.172 85 K HN -0.542 7.509 8.250 0.012 0.206 0.452 86 K N 0.000 120.439 120.400 0.066 0.000 2.780 86 K HA 0.000 4.457 4.320 -0.100 -0.197 0.191 86 K CA 0.000 56.217 56.287 -0.116 0.000 0.838 86 K CB 0.000 32.290 32.500 -0.351 0.000 1.064 86 K HN 0.000 8.229 8.250 0.177 0.127 0.543