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 1j0q_6_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENFEDHG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 4.324 4.320 0.007 0.000 0.244 3 A C 0.000 177.563 177.584 -0.034 0.000 1.274 3 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 3 A CB 0.000 19.012 19.000 0.020 0.000 0.831 4 V N -0.588 119.303 119.914 -0.038 0.000 3.894 4 V HA 0.259 4.273 4.120 -0.177 0.000 0.268 4 V C -0.155 175.885 176.094 -0.091 0.000 0.956 4 V CA -0.173 62.041 62.300 -0.143 0.000 0.843 4 V CB 0.994 32.611 31.823 -0.343 0.000 1.198 4 V HN 0.786 8.994 8.190 0.030 0.000 0.393 5 K N -0.952 119.344 120.400 -0.174 0.000 2.362 5 K HA -0.018 4.305 4.320 0.005 0.000 0.203 5 K C -1.061 175.552 176.600 0.020 0.000 1.198 5 K CA -0.058 56.177 56.287 -0.087 0.000 0.908 5 K CB 0.863 33.273 32.500 -0.150 0.000 1.236 5 K HN -0.028 8.016 8.250 -0.343 0.000 0.487 6 Y N -4.612 115.501 120.300 -0.312 0.000 2.508 6 Y HA -0.308 4.146 4.550 -0.362 -0.122 0.021 6 Y C -0.958 174.830 175.900 -0.186 0.000 1.704 6 Y CA 1.216 59.176 58.100 -0.233 0.000 1.418 6 Y CB -0.565 37.939 38.460 0.074 0.000 2.063 6 Y HN -0.638 7.311 8.280 -0.553 0.000 0.254 7 Y N 0.252 120.725 120.300 0.288 0.000 2.396 7 Y HA 0.294 4.970 4.550 0.210 0.000 0.332 7 Y C -1.385 174.674 175.900 0.264 0.000 1.034 7 Y CA -1.473 56.757 58.100 0.216 0.000 1.057 7 Y CB 3.872 42.374 38.460 0.070 0.000 1.220 7 Y HN 0.696 9.131 8.280 0.258 0.000 0.440 8 T N 1.728 116.524 114.554 0.404 0.000 2.904 8 T HA 0.105 4.648 4.350 0.322 0.000 0.290 8 T C 1.192 176.038 174.700 0.243 0.000 1.018 8 T CA -0.983 61.284 62.100 0.279 0.000 1.075 8 T CB 2.177 71.141 68.868 0.161 0.000 0.986 8 T HN 0.157 8.639 8.240 0.404 0.000 0.523 9 L N 3.507 124.835 121.223 0.174 0.000 2.081 9 L HA -0.357 4.080 4.340 0.161 0.000 0.212 9 L C 1.069 178.004 176.870 0.109 0.000 1.080 9 L CA 3.549 58.470 54.840 0.134 0.000 0.754 9 L CB -0.628 41.482 42.059 0.085 0.000 0.893 9 L HN 0.701 9.027 8.230 0.159 0.000 0.433 10 E N -1.066 119.187 120.200 0.088 0.000 2.055 10 E HA -0.505 3.867 4.350 0.036 0.000 0.209 10 E C 2.124 178.755 176.600 0.050 0.000 1.036 10 E CA 3.519 59.953 56.400 0.056 0.000 0.849 10 E CB -0.782 28.947 29.700 0.047 0.000 0.767 10 E HN 0.203 8.615 8.360 0.091 0.002 0.461 11 E N -1.560 118.693 120.200 0.089 0.000 2.051 11 E HA -0.286 4.055 4.350 -0.015 0.000 0.192 11 E C 2.515 179.123 176.600 0.014 0.000 0.991 11 E CA 2.708 59.137 56.400 0.048 0.000 0.799 11 E CB -0.063 29.716 29.700 0.132 0.000 0.748 11 E HN -0.844 7.514 8.360 0.135 0.083 0.449 12 I N -0.239 120.447 120.570 0.193 0.000 2.226 12 I HA -0.575 3.847 4.170 0.419 0.000 0.245 12 I C 2.702 178.894 176.117 0.125 0.000 1.100 12 I CA 4.183 65.662 61.300 0.297 0.000 1.374 12 I CB -0.165 38.065 38.000 0.383 0.000 1.057 12 I HN 0.355 8.545 8.210 0.247 0.168 0.413 13 Q N -0.608 119.236 119.800 0.074 0.000 2.061 13 Q HA -0.315 4.226 4.340 0.043 -0.176 0.204 13 Q C 2.864 178.842 176.000 -0.036 0.000 0.984 13 Q CA 2.733 58.551 55.803 0.026 0.000 0.846 13 Q CB -0.215 28.534 28.738 0.018 0.000 0.902 13 Q HN 0.336 8.552 8.270 0.084 0.105 0.421 14 K N 0.227 120.583 120.400 -0.074 0.000 2.059 14 K HA -0.268 3.972 4.320 -0.132 0.000 0.212 14 K C 1.899 178.336 176.600 -0.273 0.000 1.050 14 K CA 1.927 58.119 56.287 -0.158 0.000 0.927 14 K CB -0.081 32.322 32.500 -0.162 0.000 0.714 14 K HN -0.789 7.366 8.250 -0.042 0.070 0.447 15 H N -0.757 118.036 119.070 -0.461 0.000 3.563 15 H HA -0.018 4.201 4.556 -0.600 -0.023 0.219 15 H C -1.324 173.823 175.328 -0.302 0.000 1.771 15 H CA 0.993 56.657 56.048 -0.640 0.000 1.458 15 H CB -2.005 26.825 29.762 -1.552 0.000 1.796 15 H HN -0.025 8.055 8.280 -0.200 0.080 0.652 16 N N 0.108 118.716 118.700 -0.153 0.000 2.545 16 N HA 0.089 4.806 4.740 -0.039 0.000 0.283 16 N C -2.199 173.257 175.510 -0.090 0.000 1.596 16 N CA -1.108 51.899 53.050 -0.072 0.000 0.862 16 N CB 0.448 38.920 38.487 -0.024 0.000 1.422 16 N HN 0.398 8.568 8.380 -0.221 0.078 0.489 17 N N -1.782 116.832 118.700 -0.143 0.000 3.418 17 N HA 0.252 4.942 4.740 -0.083 0.000 0.316 17 N C 0.305 175.728 175.510 -0.146 0.000 1.601 17 N CA -0.836 52.139 53.050 -0.125 0.000 0.805 17 N CB 1.633 40.042 38.487 -0.130 0.000 1.873 17 N HN -0.796 7.460 8.380 -0.206 0.000 0.615 18 S N -0.815 114.811 115.700 -0.123 0.000 2.413 18 S HA -0.295 4.129 4.470 -0.077 0.000 0.237 18 S C 1.077 175.576 174.600 -0.168 0.000 1.044 18 S CA 3.363 61.497 58.200 -0.111 0.000 1.024 18 S CB -0.712 62.435 63.200 -0.089 0.000 0.829 18 S HN 0.372 8.619 8.310 -0.105 0.000 0.475 19 K N 0.777 121.009 120.400 -0.280 0.000 2.148 19 K HA -0.285 3.791 4.320 -0.406 0.000 0.213 19 K C -0.132 176.129 176.600 -0.565 0.000 1.050 19 K CA 1.674 57.656 56.287 -0.509 0.000 0.932 19 K CB 0.405 32.469 32.500 -0.727 0.000 0.717 19 K HN -0.140 8.330 8.250 -0.258 -0.375 0.462 20 S N -5.382 110.101 115.700 -0.362 0.000 3.115 20 S HA -0.122 4.358 4.470 -0.027 -0.026 0.214 20 S C -1.655 172.977 174.600 0.054 0.000 0.531 20 S CA 0.029 58.209 58.200 -0.032 0.000 0.849 20 S CB 0.313 63.611 63.200 0.162 0.000 1.013 20 S HN -0.067 7.901 8.310 -0.353 0.129 0.660 21 T N 8.919 123.545 114.554 0.119 0.000 2.776 21 T HA 0.067 4.554 4.350 0.053 -0.105 0.292 21 T C -0.775 174.113 174.700 0.314 0.000 0.921 21 T CA 1.395 63.568 62.100 0.122 0.000 1.038 21 T CB -0.791 68.107 68.868 0.051 0.000 0.910 21 T HN 0.660 8.955 8.240 0.092 0.000 0.536 22 W N 6.913 128.242 121.300 0.048 0.000 2.448 22 W HA 0.545 5.416 4.660 0.004 -0.209 0.339 22 W C -0.857 175.665 176.519 0.005 0.000 1.124 22 W CA -1.970 55.388 57.345 0.020 0.000 1.262 22 W CB 1.726 31.191 29.460 0.010 0.000 1.251 22 W HN 1.013 9.238 8.180 0.260 0.112 0.597 23 L N -4.572 116.780 121.223 0.216 0.000 2.491 23 L HA 0.699 5.239 4.340 0.123 -0.125 0.254 23 L C -1.640 175.295 176.870 0.109 0.000 1.048 23 L CA -0.825 54.073 54.840 0.096 0.000 0.855 23 L CB 3.649 45.680 42.059 -0.047 0.000 1.466 23 L HN 0.475 8.828 8.230 0.205 0.000 0.409 24 I N -1.838 118.762 120.570 0.050 0.000 2.382 24 I HA 0.622 5.133 4.170 0.243 -0.196 0.286 24 I C -0.965 175.112 176.117 -0.067 0.000 1.002 24 I CA -1.010 60.351 61.300 0.101 0.000 1.135 24 I CB 1.574 39.660 38.000 0.143 0.000 1.288 24 I HN 0.119 8.341 8.210 0.020 0.000 0.448 25 L N 7.827 128.966 121.223 -0.140 0.000 2.384 25 L HA 0.464 4.547 4.340 -0.428 0.000 0.261 25 L C -1.041 175.849 176.870 0.032 0.000 1.024 25 L CA -1.062 53.542 54.840 -0.392 0.000 0.899 25 L CB -0.263 41.135 42.059 -1.101 0.000 1.243 25 L HN 0.308 8.661 8.230 0.205 0.000 0.449 26 H N 5.038 124.119 119.070 0.019 0.000 3.004 26 H HA -0.400 4.059 4.556 -0.163 0.000 0.311 26 H C 0.158 175.525 175.328 0.066 0.000 1.311 26 H CA 1.333 57.359 56.048 -0.036 0.000 1.182 26 H CB -2.748 26.996 29.762 -0.031 0.000 1.400 26 H HN 0.996 9.120 8.280 -0.259 0.000 0.432 27 Y N -7.699 112.674 120.300 0.123 0.000 3.300 27 Y HA -0.636 3.965 4.550 0.084 0.000 0.453 27 Y C 0.277 176.220 175.900 0.072 0.000 1.180 27 Y CA 2.378 60.535 58.100 0.096 0.000 2.522 27 Y CB -2.315 36.199 38.460 0.089 0.000 0.854 27 Y HN 0.400 8.896 8.280 0.361 0.000 0.511 28 K N 0.058 120.595 120.400 0.230 0.000 2.518 28 K HA -0.142 4.222 4.320 -0.148 -0.134 0.276 28 K C -0.131 176.528 176.600 0.098 0.000 0.974 28 K CA 1.197 57.497 56.287 0.021 0.000 0.986 28 K CB 0.202 32.661 32.500 -0.069 0.000 0.901 28 K HN -0.453 7.841 8.250 0.281 0.124 0.497 29 V N 1.291 121.082 119.914 -0.206 0.000 2.513 29 V HA 0.437 4.820 4.120 0.150 -0.172 0.299 29 V C -1.412 174.442 176.094 -0.399 0.000 1.035 29 V CA -1.108 61.109 62.300 -0.137 0.000 0.889 29 V CB 2.584 34.271 31.823 -0.227 0.000 0.988 29 V HN 0.259 8.121 8.190 -0.393 0.093 0.440 30 Y N 5.242 125.384 120.300 -0.264 0.000 2.349 30 Y HA 0.298 4.952 4.550 -0.140 -0.187 0.324 30 Y C -1.686 174.092 175.900 -0.204 0.000 1.005 30 Y CA -1.472 56.511 58.100 -0.194 0.000 1.240 30 Y CB 2.346 40.703 38.460 -0.171 0.000 1.117 30 Y HN 0.965 9.354 8.280 0.181 0.000 0.463 31 D N 3.728 124.076 120.400 -0.086 0.000 2.274 31 D HA 0.421 5.404 4.640 0.243 -0.196 0.239 31 D C -0.860 175.358 176.300 -0.136 0.000 1.104 31 D CA -0.847 53.180 54.000 0.044 0.000 0.840 31 D CB 2.155 43.045 40.800 0.150 0.000 1.100 31 D HN 0.071 8.392 8.370 -0.081 0.000 0.477 32 L N -0.651 120.452 121.223 -0.201 0.000 3.035 32 L HA 0.530 4.593 4.340 -0.462 0.000 0.338 32 L C 1.074 177.852 176.870 -0.153 0.000 1.292 32 L CA -0.550 54.000 54.840 -0.484 0.000 0.764 32 L CB 0.170 41.471 42.059 -1.262 0.000 1.187 32 L HN 0.605 8.828 8.230 -0.012 0.000 0.574 33 T N 4.298 118.840 114.554 -0.019 0.000 2.649 33 T HA -0.468 3.892 4.350 0.016 0.000 0.268 33 T C 1.299 176.020 174.700 0.035 0.000 1.036 33 T CA 4.980 67.093 62.100 0.022 0.000 1.157 33 T CB -0.360 68.535 68.868 0.045 0.000 0.861 33 T HN -0.531 7.923 8.240 0.020 -0.202 0.445 34 K N -2.540 117.897 120.400 0.062 0.000 2.283 34 K HA -0.217 4.140 4.320 0.062 0.000 0.202 34 K C 1.190 177.850 176.600 0.100 0.000 1.048 34 K CA 2.285 58.627 56.287 0.092 0.000 0.948 34 K CB -0.992 31.592 32.500 0.139 0.000 0.742 34 K HN 0.141 8.421 8.250 0.061 0.007 0.458 35 F N 0.443 120.375 119.950 -0.029 0.000 2.473 35 F HA -0.078 4.515 4.527 0.110 0.000 0.294 35 F C 0.709 176.532 175.800 0.039 0.000 1.103 35 F CA 1.608 59.621 58.000 0.020 0.000 1.442 35 F CB 1.325 40.272 39.000 -0.087 0.000 1.097 35 F HN -0.358 7.828 8.300 0.124 0.188 0.547 36 L N -1.487 119.785 121.223 0.081 0.000 2.034 36 L HA -0.490 3.909 4.340 0.098 0.000 0.217 36 L C 1.082 177.978 176.870 0.044 0.000 1.077 36 L CA 3.732 58.612 54.840 0.066 0.000 0.769 36 L CB -0.607 41.474 42.059 0.037 0.000 0.890 36 L HN -0.609 7.562 8.230 0.076 0.104 0.435 37 E N -4.953 115.239 120.200 -0.014 0.000 2.106 37 E HA -0.313 4.035 4.350 -0.003 0.000 0.192 37 E C 1.383 177.934 176.600 -0.082 0.000 0.984 37 E CA 2.182 58.563 56.400 -0.031 0.000 0.806 37 E CB -0.210 29.473 29.700 -0.029 0.000 0.750 37 E HN -0.008 8.335 8.360 -0.014 0.008 0.458 38 E N -1.491 118.580 120.200 -0.216 0.000 2.047 38 E HA -0.199 4.024 4.350 -0.212 0.000 0.191 38 E C 0.265 176.729 176.600 -0.227 0.000 0.987 38 E CA 0.740 56.935 56.400 -0.342 0.000 0.799 38 E CB 0.638 29.871 29.700 -0.779 0.000 0.752 38 E HN -0.586 7.472 8.360 -0.262 0.144 0.449 39 H N 3.052 121.950 119.070 -0.287 0.000 3.214 39 H HA -0.204 4.423 4.556 0.118 0.000 0.291 39 H C -0.008 175.356 175.328 0.059 0.000 0.926 39 H CA -0.237 55.822 56.048 0.017 0.000 1.409 39 H CB 0.497 30.372 29.762 0.189 0.000 1.406 39 H HN -0.025 8.134 8.280 -0.201 0.000 0.561 40 P HA -0.168 4.173 4.420 -0.131 0.000 0.216 40 P C 0.359 177.465 177.300 -0.324 0.000 1.153 40 P CA 1.886 64.839 63.100 -0.245 0.000 0.858 40 P CB 0.098 31.703 31.700 -0.158 0.000 0.789 41 G N -5.101 103.260 108.800 -0.732 0.000 2.559 41 G HA2 -0.164 3.747 3.960 -0.082 0.000 0.216 41 G HA3 -0.164 3.736 3.960 -0.100 0.000 0.216 41 G C -0.549 174.399 174.900 0.079 0.000 1.126 41 G CA -0.579 44.373 45.100 -0.246 0.000 0.778 41 G HN 0.015 7.338 8.290 -1.612 0.000 0.543 42 G N -0.398 108.473 108.800 0.119 0.000 2.814 42 G HA2 -0.396 3.693 3.960 0.138 0.000 0.677 42 G HA3 -0.396 3.637 3.960 0.122 0.000 0.677 42 G C -0.026 175.060 174.900 0.310 0.000 1.429 42 G CA -0.498 44.717 45.100 0.191 0.000 0.868 42 G HN -0.430 7.601 8.290 -0.080 0.211 0.553 43 E N 0.658 120.959 120.200 0.168 0.000 2.031 43 E HA -0.509 3.908 4.350 0.112 0.000 0.193 43 E C 1.698 178.359 176.600 0.102 0.000 0.994 43 E CA 3.444 59.912 56.400 0.114 0.000 0.800 43 E CB -0.120 29.618 29.700 0.064 0.000 0.752 43 E HN 0.491 8.922 8.360 0.118 0.000 0.447 44 E N -2.794 117.461 120.200 0.092 0.000 2.113 44 E HA -0.463 3.919 4.350 0.053 0.000 0.210 44 E C 2.261 178.910 176.600 0.082 0.000 1.040 44 E CA 3.255 59.699 56.400 0.073 0.000 0.847 44 E CB -0.589 29.151 29.700 0.067 0.000 0.755 44 E HN 0.468 8.880 8.360 0.086 0.000 0.459 45 V N -3.288 116.700 119.914 0.123 0.000 2.343 45 V HA -0.301 3.880 4.120 0.102 0.000 0.247 45 V C 1.543 177.687 176.094 0.084 0.000 1.051 45 V CA 3.327 65.704 62.300 0.129 0.000 1.036 45 V CB -0.427 31.520 31.823 0.207 0.000 0.654 45 V HN -0.499 7.784 8.190 0.155 0.000 0.451 46 L N -0.340 120.919 121.223 0.060 0.000 2.017 46 L HA -0.371 3.941 4.340 -0.047 0.000 0.208 46 L C 2.309 179.178 176.870 -0.001 0.000 1.073 46 L CA 3.156 57.983 54.840 -0.021 0.000 0.745 46 L CB -1.179 40.829 42.059 -0.085 0.000 0.894 46 L HN -0.433 7.772 8.230 0.103 0.087 0.432 47 R N -1.397 119.115 120.500 0.019 0.000 2.075 47 R HA -0.277 4.069 4.340 0.009 0.000 0.232 47 R C 2.107 178.417 176.300 0.017 0.000 1.126 47 R CA 2.303 58.413 56.100 0.016 0.000 0.963 47 R CB -0.422 29.890 30.300 0.020 0.000 0.858 47 R HN 0.437 8.538 8.270 0.037 0.191 0.435 48 E N -0.895 119.319 120.200 0.025 0.000 2.086 48 E HA -0.367 3.996 4.350 0.021 0.000 0.200 48 E C 1.206 177.817 176.600 0.019 0.000 1.012 48 E CA 2.657 59.071 56.400 0.024 0.000 0.812 48 E CB -0.361 29.360 29.700 0.035 0.000 0.743 48 E HN 0.068 8.449 8.360 0.034 0.000 0.453 49 Q N -3.365 116.444 119.800 0.015 0.000 2.212 49 Q HA -0.085 4.262 4.340 0.012 0.000 0.199 49 Q C 0.099 176.108 176.000 0.015 0.000 0.950 49 Q CA 0.572 56.380 55.803 0.008 0.000 0.863 49 Q CB 0.457 29.189 28.738 -0.010 0.000 0.944 49 Q HN -0.654 7.531 8.270 0.016 0.095 0.465 50 A N -1.829 121.001 122.820 0.016 0.000 2.561 50 A HA -0.265 4.184 4.320 0.047 -0.101 0.234 50 A C 1.010 178.626 177.584 0.053 0.000 1.055 50 A CA 1.150 53.210 52.037 0.038 0.000 0.756 50 A CB -0.041 18.978 19.000 0.031 0.000 0.986 50 A HN -0.111 7.852 8.150 0.009 0.192 0.505 51 G N 3.200 112.060 108.800 0.100 0.000 2.314 51 G HA2 -0.393 3.710 3.960 0.164 0.000 0.292 51 G HA3 -0.393 3.620 3.960 0.064 -0.014 0.292 51 G C -1.072 173.877 174.900 0.082 0.000 1.059 51 G CA 0.289 45.450 45.100 0.103 0.000 0.982 51 G HN 0.497 8.755 8.290 0.148 0.121 0.505 52 G N -3.137 105.714 108.800 0.084 0.000 2.523 52 G HA2 0.066 4.070 3.960 0.074 0.000 0.291 52 G HA3 0.066 4.078 3.960 0.046 -0.025 0.291 52 G C -3.011 171.922 174.900 0.054 0.000 1.450 52 G CA -0.518 44.621 45.100 0.064 0.000 0.790 52 G HN -0.780 7.556 8.290 0.093 0.010 0.496 53 D N -1.874 118.554 120.400 0.047 0.000 2.351 53 D HA -0.164 4.709 4.640 0.018 -0.222 0.251 53 D C -1.009 175.279 176.300 -0.020 0.000 1.137 53 D CA 0.043 54.057 54.000 0.024 0.000 0.879 53 D CB 0.668 41.504 40.800 0.060 0.000 1.181 53 D HN 0.044 8.445 8.370 0.052 0.000 0.448 54 A N 3.186 125.960 122.820 -0.077 0.000 2.631 54 A HA 0.363 4.646 4.320 -0.062 0.000 0.294 54 A C 0.170 177.676 177.584 -0.129 0.000 1.156 54 A CA -0.929 51.051 52.037 -0.096 0.000 0.963 54 A CB 1.809 20.741 19.000 -0.114 0.000 1.202 54 A HN 0.683 8.659 8.150 -0.108 0.108 0.523 55 T N 2.040 116.497 114.554 -0.161 0.000 2.595 55 T HA -0.433 3.695 4.350 -0.370 0.000 0.264 55 T C 1.498 176.100 174.700 -0.163 0.000 1.058 55 T CA 5.133 67.066 62.100 -0.278 0.000 1.166 55 T CB -0.210 68.446 68.868 -0.353 0.000 0.863 55 T HN -0.193 7.910 8.240 -0.117 0.067 0.415 56 E N 1.326 121.465 120.200 -0.102 0.000 2.038 56 E HA -0.450 3.883 4.350 -0.029 0.000 0.195 56 E C 2.153 178.745 176.600 -0.013 0.000 1.000 56 E CA 3.472 59.849 56.400 -0.038 0.000 0.803 56 E CB -0.901 28.789 29.700 -0.017 0.000 0.750 56 E HN 0.322 8.625 8.360 -0.094 0.000 0.448 57 N N -0.562 118.111 118.700 -0.045 0.000 2.037 57 N HA -0.333 4.333 4.740 -0.123 0.000 0.196 57 N C 1.970 177.372 175.510 -0.179 0.000 1.034 57 N CA 2.660 55.628 53.050 -0.137 0.000 0.861 57 N CB -0.423 37.980 38.487 -0.140 0.000 1.039 57 N HN -0.227 8.125 8.380 -0.046 0.000 0.427 58 F N 1.229 121.049 119.950 -0.217 0.000 2.046 58 F HA -0.377 4.077 4.527 -0.121 0.000 0.297 58 F C 1.785 177.640 175.800 0.092 0.000 1.123 58 F CA 3.625 61.537 58.000 -0.148 0.000 1.199 58 F CB 0.154 38.967 39.000 -0.311 0.000 0.972 58 F HN 0.373 8.600 8.300 0.059 0.108 0.474 59 E N -1.152 119.104 120.200 0.095 0.000 2.047 59 E HA -0.386 3.928 4.350 -0.060 0.000 0.191 59 E C 2.626 179.250 176.600 0.040 0.000 0.987 59 E CA 2.968 59.396 56.400 0.045 0.000 0.799 59 E CB -0.703 29.081 29.700 0.141 0.000 0.752 59 E HN -0.119 8.344 8.360 0.171 0.000 0.449 60 D N 0.874 121.320 120.400 0.078 0.000 2.192 60 D HA -0.341 4.351 4.640 0.086 0.000 0.189 60 D C 2.055 178.463 176.300 0.178 0.000 1.007 60 D CA 3.005 57.080 54.000 0.125 0.000 0.859 60 D CB 0.137 41.033 40.800 0.160 0.000 0.936 60 D HN 0.219 8.629 8.370 0.066 0.000 0.447 61 H N -2.822 116.243 119.070 -0.007 0.000 2.561 61 H HA -0.134 4.379 4.556 -0.071 0.000 0.278 61 H C 0.748 175.968 175.328 -0.179 0.000 1.014 61 H CA 0.185 56.184 56.048 -0.081 0.000 1.211 61 H CB -0.230 29.493 29.762 -0.065 0.000 1.365 61 H HN -0.513 7.941 8.280 0.291 0.000 0.594 62 G N -1.365 107.418 108.800 -0.028 0.000 2.246 62 G HA2 -0.487 3.494 3.960 -0.055 0.000 0.273 62 G HA3 -0.487 3.430 3.960 -0.072 0.000 0.273 62 G C -0.426 174.389 174.900 -0.142 0.000 1.055 62 G CA 0.578 45.630 45.100 -0.080 0.000 0.851 62 G HN -0.146 7.941 8.290 0.019 0.214 0.500 63 H N -0.677 118.206 119.070 -0.311 0.000 3.094 63 H HA -0.184 4.266 4.556 -0.177 0.000 0.320 63 H C -0.050 175.166 175.328 -0.187 0.000 1.000 63 H CA 0.963 56.804 56.048 -0.345 0.000 1.413 63 H CB 0.488 29.694 29.762 -0.927 0.000 1.405 63 H HN -0.897 7.276 8.280 -0.178 0.000 0.586 64 S N 3.987 119.706 115.700 0.032 0.000 2.566 64 S HA -0.122 4.356 4.470 0.013 0.000 0.280 64 S C 1.513 176.156 174.600 0.071 0.000 1.343 64 S CA 1.570 59.796 58.200 0.042 0.000 1.036 64 S CB 0.961 64.194 63.200 0.055 0.000 0.866 64 S HN 0.242 8.570 8.310 0.029 0.000 0.526 65 T N 2.807 117.392 114.554 0.052 0.000 2.684 65 T HA -0.480 3.905 4.350 0.059 0.000 0.267 65 T C 1.366 176.106 174.700 0.067 0.000 1.032 65 T CA 4.171 66.303 62.100 0.054 0.000 1.155 65 T CB -0.322 68.566 68.868 0.034 0.000 0.857 65 T HN 0.501 8.763 8.240 0.036 0.000 0.457 66 D N 1.838 122.282 120.400 0.073 0.000 2.097 66 D HA -0.182 4.487 4.640 0.048 0.000 0.197 66 D C 1.864 178.218 176.300 0.090 0.000 0.984 66 D CA 3.588 57.632 54.000 0.074 0.000 0.826 66 D CB -1.086 39.766 40.800 0.087 0.000 0.973 66 D HN 0.314 8.719 8.370 0.067 0.006 0.460 67 A N 0.250 123.162 122.820 0.153 0.000 1.877 67 A HA -0.273 4.120 4.320 0.122 0.000 0.216 67 A C 2.209 179.925 177.584 0.221 0.000 1.186 67 A CA 2.863 55.020 52.037 0.201 0.000 0.620 67 A CB -0.514 18.701 19.000 0.359 0.000 0.822 67 A HN -0.496 7.665 8.150 0.160 0.085 0.443 68 R N -2.472 118.192 120.500 0.273 0.000 2.096 68 R HA -0.455 4.136 4.340 0.418 0.000 0.240 68 R C 2.542 178.902 176.300 0.100 0.000 1.139 68 R CA 3.816 60.075 56.100 0.265 0.000 0.952 68 R CB -0.180 30.246 30.300 0.211 0.000 0.854 68 R HN 0.222 8.625 8.270 0.221 0.000 0.436 69 E N -0.477 119.745 120.200 0.036 0.000 2.038 69 E HA -0.260 4.073 4.350 -0.027 0.000 0.195 69 E C 2.492 179.008 176.600 -0.139 0.000 1.000 69 E CA 2.799 59.179 56.400 -0.035 0.000 0.803 69 E CB -0.545 29.140 29.700 -0.026 0.000 0.750 69 E HN 0.024 8.225 8.360 0.058 0.193 0.448 70 L N -0.501 120.599 121.223 -0.204 0.000 2.051 70 L HA -0.260 3.721 4.340 -0.598 0.000 0.214 70 L C 2.452 178.882 176.870 -0.734 0.000 1.076 70 L CA 2.840 57.346 54.840 -0.556 0.000 0.758 70 L CB -1.153 40.604 42.059 -0.504 0.000 0.890 70 L HN 0.355 8.416 8.230 -0.101 0.108 0.433 71 S N -1.875 113.710 115.700 -0.192 0.000 2.370 71 S HA -0.426 4.316 4.470 0.453 0.000 0.226 71 S C 1.717 176.389 174.600 0.120 0.000 1.033 71 S CA 3.617 61.906 58.200 0.149 0.000 1.011 71 S CB -0.364 62.867 63.200 0.053 0.000 0.852 71 S HN 0.132 8.271 8.310 -0.084 0.121 0.457 72 K N 0.327 120.709 120.400 -0.031 0.000 2.020 72 K HA -0.330 3.928 4.320 -0.103 0.000 0.212 72 K C 2.921 179.407 176.600 -0.189 0.000 1.050 72 K CA 3.043 59.266 56.287 -0.106 0.000 0.929 72 K CB -0.148 32.295 32.500 -0.094 0.000 0.714 72 K HN -0.470 7.631 8.250 -0.051 0.118 0.443 73 T N 1.422 115.805 114.554 -0.285 0.000 2.737 73 T HA -0.306 3.921 4.350 -0.205 0.000 0.269 73 T C 0.955 175.512 174.700 -0.237 0.000 1.040 73 T CA 3.402 65.310 62.100 -0.321 0.000 1.142 73 T CB 0.050 68.638 68.868 -0.467 0.000 0.861 73 T HN -0.322 7.674 8.240 -0.311 0.057 0.456 74 F N -4.003 115.899 119.950 -0.080 0.000 2.780 74 F HA -0.005 4.481 4.527 -0.068 0.000 0.299 74 F C -0.120 175.526 175.800 -0.257 0.000 1.146 74 F CA -0.394 57.548 58.000 -0.096 0.000 1.428 74 F CB -0.615 38.377 39.000 -0.013 0.000 1.115 74 F HN -0.329 7.592 8.300 -0.475 0.094 0.583 75 I N -0.263 120.159 120.570 -0.246 0.000 2.826 75 I HA -0.210 3.706 4.170 -0.739 -0.190 0.295 75 I C 0.860 176.789 176.117 -0.314 0.000 1.213 75 I CA 1.156 62.179 61.300 -0.462 0.000 1.436 75 I CB -0.860 36.879 38.000 -0.434 0.000 1.348 75 I HN -0.446 7.459 8.210 -0.211 0.178 0.570 76 I N -1.278 119.060 120.570 -0.386 0.000 4.670 76 I HA 0.357 4.410 4.170 -0.194 0.000 0.339 76 I C -1.409 174.473 176.117 -0.391 0.000 1.310 76 I CA -0.783 60.348 61.300 -0.282 0.000 1.288 76 I CB 2.031 39.873 38.000 -0.264 0.000 1.427 76 I HN 0.501 8.405 8.210 -0.511 0.000 0.494 77 G N -1.567 106.889 108.800 -0.574 0.000 2.320 77 G HA2 0.033 3.372 3.960 -1.035 0.000 0.296 77 G HA3 0.033 3.278 3.960 -1.192 0.000 0.296 77 G C -3.236 171.286 174.900 -0.629 0.000 1.306 77 G CA 0.710 45.281 45.100 -0.883 0.000 0.836 77 G HN -0.893 7.077 8.290 -0.534 0.000 0.517 78 E N -2.707 117.130 120.200 -0.605 0.000 2.408 78 E HA 0.401 4.828 4.350 -0.199 -0.196 0.275 78 E C -1.581 175.026 176.600 0.011 0.000 0.935 78 E CA -1.725 54.484 56.400 -0.319 0.000 0.775 78 E CB 4.508 33.882 29.700 -0.543 0.000 1.277 78 E HN -0.085 7.852 8.360 -0.704 0.000 0.455 79 L N 2.759 124.054 121.223 0.121 0.000 2.584 79 L HA -0.178 4.402 4.340 0.189 -0.126 0.272 79 L C -0.690 176.281 176.870 0.168 0.000 1.195 79 L CA 0.755 55.677 54.840 0.138 0.000 0.920 79 L CB 0.192 42.248 42.059 -0.005 0.000 1.173 79 L HN 0.494 8.672 8.230 0.101 0.113 0.489 80 H N 8.893 128.049 119.070 0.143 0.000 3.046 80 H HA 0.043 4.592 4.556 -0.011 0.000 0.303 80 H C -0.938 174.294 175.328 -0.160 0.000 1.002 80 H CA 0.165 56.206 56.048 -0.011 0.000 1.460 80 H CB 1.547 31.304 29.762 -0.007 0.000 1.493 80 H HN 0.502 8.878 8.280 0.310 0.090 0.559 81 P HA -0.053 4.090 4.420 -0.462 0.000 0.233 81 P C -1.082 175.984 177.300 -0.391 0.000 1.167 81 P CA 1.341 64.093 63.100 -0.579 0.000 0.770 81 P CB 0.195 31.584 31.700 -0.518 0.000 0.837 82 D N -3.591 116.586 120.400 -0.372 0.000 2.228 82 D HA -0.288 4.292 4.640 -0.100 0.000 0.203 82 D C 1.158 177.414 176.300 -0.074 0.000 0.988 82 D CA 2.264 56.207 54.000 -0.094 0.000 0.864 82 D CB 0.160 41.026 40.800 0.110 0.000 0.928 82 D HN -0.630 7.239 8.370 -0.727 0.064 0.469 83 D N -1.193 119.143 120.400 -0.106 0.000 2.088 83 D HA -0.181 4.431 4.640 -0.046 0.000 0.191 83 D C -0.008 176.209 176.300 -0.138 0.000 0.992 83 D CA 2.157 56.096 54.000 -0.102 0.000 0.831 83 D CB 1.089 41.817 40.800 -0.120 0.000 0.973 83 D HN 0.040 8.176 8.370 -0.155 0.141 0.447 84 R N 0.000 120.350 120.500 -0.249 0.000 2.786 84 R HA 0.000 4.285 4.340 -0.092 0.000 0.208 84 R CA 0.000 55.963 56.100 -0.228 0.000 0.921 84 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 84 R HN 0.000 7.996 8.270 -0.345 0.067 0.535