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 2k7b_1_A DATA FIRST_RESID 16 DATA SEQUENCE DRSLRPEEIE ELREAFREFD KDKDGYINCR DLGNCMRTMG YMPTEMELIE DATA SEQUENCE LSQQINMNLG GHVDFDDFVE LMGPKL 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 16 D HA 0.000 4.639 4.640 -0.001 0.000 0.000 16 D C 0.000 176.299 176.300 -0.002 0.000 0.000 16 D CA 0.000 53.999 54.000 -0.001 0.000 0.000 16 D CB 0.000 40.800 40.800 -0.001 0.000 0.000 17 R N 0.781 121.280 120.500 -0.002 0.000 2.728 17 R HA -0.227 4.111 4.340 -0.004 0.000 0.283 17 R C -1.294 175.004 176.300 -0.003 0.000 0.956 17 R CA 0.096 56.194 56.100 -0.003 0.000 0.785 17 R CB -0.154 30.144 30.300 -0.003 0.000 2.035 17 R HN 0.046 8.314 8.270 -0.003 0.000 0.510 18 S N 0.106 115.804 115.700 -0.003 0.000 2.513 18 S HA 0.080 4.549 4.470 -0.001 0.000 0.276 18 S C -0.388 174.210 174.600 -0.004 0.000 1.254 18 S CA -0.237 57.961 58.200 -0.003 0.000 1.053 18 S CB 0.562 63.761 63.200 -0.002 0.000 0.958 18 S HN -0.007 8.300 8.310 -0.004 0.000 0.491 19 L N 4.538 125.759 121.223 -0.003 0.000 2.694 19 L HA 0.502 4.837 4.340 -0.008 0.000 0.198 19 L C -0.539 176.329 176.870 -0.004 0.000 1.903 19 L CA -0.185 54.652 54.840 -0.006 0.000 2.945 19 L CB 0.870 42.926 42.059 -0.005 0.000 2.882 19 L HN 0.202 8.432 8.230 -0.001 0.000 0.702 20 R N -2.224 118.274 120.500 -0.003 0.000 2.837 20 R HA 0.278 4.619 4.340 0.002 0.000 0.245 20 R C -2.221 174.084 176.300 0.007 0.000 1.712 20 R CA -1.854 54.246 56.100 -0.000 0.000 1.539 20 R CB -1.396 28.899 30.300 -0.007 0.000 1.490 20 R HN 0.034 8.302 8.270 -0.004 0.000 0.667 21 P HA -0.065 4.372 4.420 0.028 0.000 0.239 21 P C 0.004 177.322 177.300 0.030 0.000 1.184 21 P CA 0.651 63.765 63.100 0.023 0.000 0.760 21 P CB 0.327 32.038 31.700 0.019 0.000 0.884 22 E N -1.636 118.579 120.200 0.025 0.000 2.140 22 E HA -0.127 4.242 4.350 0.031 0.000 0.191 22 E C 1.675 178.299 176.600 0.040 0.000 0.973 22 E CA 2.531 58.948 56.400 0.029 0.000 0.829 22 E CB -0.468 29.244 29.700 0.020 0.000 0.781 22 E HN 0.339 8.583 8.360 0.017 0.126 0.466 23 E N -0.711 119.509 120.200 0.032 0.000 2.153 23 E HA -0.232 4.140 4.350 0.036 0.000 0.194 23 E C 2.201 178.852 176.600 0.084 0.000 0.988 23 E CA 2.641 59.062 56.400 0.035 0.000 0.811 23 E CB -0.471 29.228 29.700 -0.002 0.000 0.746 23 E HN -0.730 7.642 8.360 0.020 0.000 0.466 24 I N -2.092 118.536 120.570 0.096 0.000 2.264 24 I HA -0.458 3.854 4.170 0.238 0.000 0.248 24 I C 1.870 178.127 176.117 0.233 0.000 1.111 24 I CA 2.664 64.079 61.300 0.192 0.000 1.382 24 I CB -1.420 36.670 38.000 0.150 0.000 1.060 24 I HN -0.468 7.758 8.210 0.065 0.023 0.418 25 E N 0.382 120.659 120.200 0.129 0.000 2.046 25 E HA -0.393 3.998 4.350 0.068 0.000 0.190 25 E C 2.188 178.853 176.600 0.107 0.000 0.982 25 E CA 3.358 59.812 56.400 0.089 0.000 0.800 25 E CB -0.206 29.524 29.700 0.051 0.000 0.756 25 E HN -0.513 7.800 8.360 0.096 0.104 0.449 26 E N 0.186 120.451 120.200 0.108 0.000 2.077 26 E HA -0.288 4.113 4.350 0.084 0.000 0.193 26 E C 2.556 179.265 176.600 0.183 0.000 0.989 26 E CA 2.899 59.364 56.400 0.107 0.000 0.800 26 E CB 0.032 29.776 29.700 0.074 0.000 0.746 26 E HN -0.727 7.689 8.360 0.093 0.000 0.452 27 L N -0.861 120.526 121.223 0.273 0.000 1.994 27 L HA -0.439 4.177 4.340 0.460 0.000 0.208 27 L C 1.692 178.989 176.870 0.711 0.000 1.071 27 L CA 3.811 58.971 54.840 0.534 0.000 0.745 27 L CB -0.252 42.113 42.059 0.510 0.000 0.892 27 L HN 0.580 8.829 8.230 0.228 0.118 0.431 28 R N -0.904 119.887 120.500 0.486 0.000 2.119 28 R HA -0.525 3.383 4.340 -0.720 0.000 0.246 28 R C 2.492 178.796 176.300 0.008 0.000 1.146 28 R CA 3.901 59.915 56.100 -0.143 0.000 0.962 28 R CB -0.264 29.846 30.300 -0.318 0.000 0.863 28 R HN -0.175 8.397 8.270 0.503 0.000 0.442 29 E N -1.755 118.491 120.200 0.076 0.000 2.072 29 E HA -0.251 4.117 4.350 0.030 0.000 0.191 29 E C 2.219 178.875 176.600 0.094 0.000 0.985 29 E CA 2.689 59.128 56.400 0.064 0.000 0.801 29 E CB -0.680 29.056 29.700 0.060 0.000 0.750 29 E HN -0.542 7.877 8.360 0.103 0.003 0.452 30 A N 0.400 123.298 122.820 0.130 0.000 1.873 30 A HA -0.163 4.107 4.320 -0.085 0.000 0.215 30 A C 2.188 179.745 177.584 -0.045 0.000 1.186 30 A CA 2.993 55.035 52.037 0.009 0.000 0.616 30 A CB -0.695 18.352 19.000 0.078 0.000 0.823 30 A HN -0.171 8.011 8.150 0.191 0.083 0.442 31 F N -0.944 118.943 119.950 -0.105 0.000 2.202 31 F HA -0.335 3.715 4.527 -0.794 0.000 0.301 31 F C 1.666 177.343 175.800 -0.205 0.000 1.082 31 F CA 3.112 60.819 58.000 -0.488 0.000 1.313 31 F CB 0.474 39.177 39.000 -0.495 0.000 1.024 31 F HN 0.696 9.112 8.300 0.399 0.123 0.495 32 R N -1.635 118.965 120.500 0.167 0.000 2.055 32 R HA -0.223 4.214 4.340 0.162 0.000 0.221 32 R C 1.344 177.709 176.300 0.109 0.000 1.154 32 R CA 1.210 57.386 56.100 0.126 0.000 0.975 32 R CB -0.511 29.825 30.300 0.061 0.000 0.869 32 R HN -0.538 7.701 8.270 0.155 0.125 0.437 33 E N -2.134 118.150 120.200 0.141 0.000 2.301 33 E HA -0.267 4.164 4.350 0.136 0.000 0.202 33 E C 2.213 179.025 176.600 0.353 0.000 1.017 33 E CA 2.486 59.016 56.400 0.217 0.000 0.831 33 E CB -0.496 29.358 29.700 0.256 0.000 0.742 33 E HN 0.414 8.713 8.360 0.112 0.128 0.491 34 F N -5.008 114.898 119.950 -0.072 0.000 2.582 34 F HA 0.010 4.494 4.527 -0.072 0.000 0.290 34 F C 0.442 176.147 175.800 -0.159 0.000 1.115 34 F CA 0.842 58.773 58.000 -0.114 0.000 1.445 34 F CB 0.763 39.671 39.000 -0.154 0.000 1.126 34 F HN -0.719 7.707 8.300 0.305 0.057 0.574 35 D N -1.851 118.546 120.400 -0.004 0.000 2.894 35 D HA 0.248 4.846 4.640 -0.071 0.000 0.273 35 D C 0.664 176.966 176.300 0.003 0.000 1.328 35 D CA -1.294 52.665 54.000 -0.069 0.000 0.845 35 D CB -0.891 39.785 40.800 -0.206 0.000 1.072 35 D HN -0.745 7.498 8.370 0.018 0.138 0.484 36 K N -0.380 120.027 120.400 0.011 0.000 2.283 36 K HA -0.244 4.089 4.320 0.021 0.000 0.202 36 K C 0.250 176.853 176.600 0.006 0.000 1.048 36 K CA 1.742 58.037 56.287 0.013 0.000 0.948 36 K CB -0.566 31.940 32.500 0.010 0.000 0.742 36 K HN -0.540 7.645 8.250 0.009 0.071 0.458 37 D N -2.697 117.704 120.400 0.002 0.000 2.357 37 D HA -0.184 4.459 4.640 0.005 0.000 0.216 37 D C 0.511 176.822 176.300 0.018 0.000 0.973 37 D CA 0.638 54.644 54.000 0.009 0.000 0.912 37 D CB -0.665 40.143 40.800 0.013 0.000 0.900 37 D HN -0.268 8.055 8.370 -0.006 0.043 0.501 38 K N -3.262 117.148 120.400 0.017 0.000 3.241 38 K HA -0.439 3.884 4.320 0.004 0.000 0.270 38 K C -1.376 175.239 176.600 0.024 0.000 1.118 38 K CA 0.815 57.109 56.287 0.012 0.000 0.792 38 K CB -1.367 31.138 32.500 0.008 0.000 1.283 38 K HN -0.520 7.648 8.250 0.016 0.091 0.480 39 D N -0.881 119.540 120.400 0.036 0.000 2.455 39 D HA 0.080 4.785 4.640 0.109 0.000 0.228 39 D C 0.817 177.058 176.300 -0.099 0.000 1.070 39 D CA 0.061 54.112 54.000 0.085 0.000 0.881 39 D CB 1.276 42.184 40.800 0.180 0.000 1.087 39 D HN -0.086 8.516 8.370 0.035 -0.212 0.498 40 G N -1.358 107.341 108.800 -0.168 0.000 2.148 40 G HA2 -0.397 3.465 3.960 -0.163 0.000 0.254 40 G HA3 -0.397 3.079 3.960 -0.807 0.000 0.254 40 G C -1.606 172.843 174.900 -0.751 0.000 0.981 40 G CA 0.636 45.437 45.100 -0.499 0.000 0.670 40 G HN -0.226 8.213 8.290 -0.006 -0.153 0.528 41 Y N -3.064 117.450 120.300 0.357 0.000 2.513 41 Y HA 0.691 5.727 4.550 0.491 -0.191 0.340 41 Y C -0.839 175.062 175.900 0.002 0.000 1.055 41 Y CA -1.631 56.660 58.100 0.319 0.000 1.020 41 Y CB 3.261 41.960 38.460 0.399 0.000 1.301 41 Y HN -0.773 7.646 8.280 0.075 -0.094 0.453 42 I N -3.266 117.290 120.570 -0.024 0.000 2.740 42 I HA 0.364 4.405 4.170 -0.215 0.000 0.303 42 I C -1.478 174.495 176.117 -0.239 0.000 1.044 42 I CA -1.856 59.297 61.300 -0.244 0.000 1.064 42 I CB 2.881 40.602 38.000 -0.464 0.000 1.249 42 I HN 0.238 8.536 8.210 0.147 0.000 0.433 43 N N 2.040 120.607 118.700 -0.221 0.000 2.509 43 N HA 0.449 5.168 4.740 -0.307 -0.164 0.287 43 N C 1.619 177.090 175.510 -0.065 0.000 1.121 43 N CA -0.814 52.116 53.050 -0.199 0.000 0.977 43 N CB 1.613 40.013 38.487 -0.144 0.000 1.167 43 N HN -0.271 8.169 8.380 -0.170 -0.163 0.476 44 C N 1.117 120.399 119.300 -0.029 0.000 2.388 44 C HA -0.432 4.053 4.460 0.041 0.000 0.299 44 C C 1.064 176.070 174.990 0.026 0.000 1.390 44 C CA 2.322 61.352 59.018 0.019 0.000 1.808 44 C CB -0.156 27.598 27.740 0.023 0.000 1.831 44 C HN 0.742 8.946 8.230 -0.043 0.000 0.548 45 R N 1.016 121.522 120.500 0.010 0.000 2.055 45 R HA -0.290 4.065 4.340 0.025 0.000 0.228 45 R C 1.587 177.916 176.300 0.048 0.000 1.143 45 R CA 3.187 59.299 56.100 0.020 0.000 0.945 45 R CB -0.390 29.911 30.300 0.001 0.000 0.841 45 R HN -0.140 8.014 8.270 -0.013 0.108 0.429 46 D N 0.051 120.481 120.400 0.050 0.000 2.123 46 D HA -0.255 4.532 4.640 0.107 -0.083 0.196 46 D C 2.400 178.839 176.300 0.232 0.000 0.992 46 D CA 3.123 57.206 54.000 0.139 0.000 0.833 46 D CB -0.600 40.284 40.800 0.140 0.000 0.954 46 D HN -0.564 7.814 8.370 0.013 0.000 0.455 47 L N -0.707 120.609 121.223 0.155 0.000 1.980 47 L HA -0.485 3.977 4.340 0.203 0.000 0.232 47 L C 2.365 179.314 176.870 0.130 0.000 1.092 47 L CA 3.461 58.394 54.840 0.155 0.000 0.808 47 L CB -1.357 40.769 42.059 0.112 0.000 0.908 47 L HN -0.476 7.810 8.230 0.101 0.005 0.442 48 G N -3.451 105.407 108.800 0.096 0.000 2.597 48 G HA2 -0.510 3.486 3.960 0.059 0.000 0.222 48 G HA3 -0.510 3.492 3.960 0.069 0.000 0.222 48 G C 1.160 176.130 174.900 0.118 0.000 1.135 48 G CA 2.766 47.915 45.100 0.081 0.000 0.759 48 G HN -0.092 8.246 8.290 0.081 0.000 0.595 49 N N 0.327 119.133 118.700 0.177 0.000 2.333 49 N HA -0.101 4.751 4.740 0.186 0.000 0.178 49 N C 1.548 177.298 175.510 0.400 0.000 1.018 49 N CA 2.692 55.899 53.050 0.261 0.000 0.882 49 N CB -0.012 38.620 38.487 0.242 0.000 0.984 49 N HN -0.280 8.094 8.380 0.172 0.110 0.434 50 C N 1.099 120.608 119.300 0.349 0.000 2.485 50 C HA -0.074 3.992 4.460 -0.657 0.000 0.278 50 C C 1.260 176.193 174.990 -0.095 0.000 1.356 50 C CA 2.251 61.145 59.018 -0.206 0.000 1.747 50 C CB -0.422 27.101 27.740 -0.362 0.000 2.001 50 C HN 0.690 8.866 8.230 0.325 0.250 0.501 51 M N -0.308 119.297 119.600 0.008 0.000 2.132 51 M HA -0.372 4.048 4.480 -0.100 0.000 0.263 51 M C 2.182 178.484 176.300 0.004 0.000 1.065 51 M CA 3.222 58.502 55.300 -0.034 0.000 1.122 51 M CB -0.949 31.638 32.600 -0.023 0.000 1.365 51 M HN 1.007 9.189 8.290 0.068 0.149 0.411 52 R N -0.954 119.582 120.500 0.060 0.000 2.073 52 R HA -0.226 4.183 4.340 0.116 0.000 0.229 52 R C 2.538 178.911 176.300 0.122 0.000 1.120 52 R CA 2.844 59.011 56.100 0.112 0.000 0.967 52 R CB -0.393 29.988 30.300 0.134 0.000 0.862 52 R HN -0.555 7.762 8.270 0.078 0.000 0.436 53 T N 1.154 115.769 114.554 0.102 0.000 3.118 53 T HA -0.205 4.203 4.350 0.098 0.000 0.260 53 T C 0.718 175.439 174.700 0.035 0.000 1.139 53 T CA 3.426 65.581 62.100 0.092 0.000 1.085 53 T CB -0.004 68.965 68.868 0.168 0.000 0.934 53 T HN -0.548 7.760 8.240 0.113 0.000 0.518 54 M N 0.706 120.304 119.600 -0.002 0.000 2.357 54 M HA 0.012 4.482 4.480 -0.018 0.000 0.266 54 M C -0.013 176.294 176.300 0.011 0.000 1.095 54 M CA 1.100 56.388 55.300 -0.021 0.000 1.156 54 M CB 0.958 33.516 32.600 -0.070 0.000 1.365 54 M HN -0.329 7.766 8.290 -0.000 0.195 0.447 55 G N -4.648 104.171 108.800 0.032 0.000 3.193 55 G HA2 0.023 4.019 3.960 0.060 0.000 0.183 55 G HA3 0.023 3.984 3.960 0.001 0.000 0.183 55 G C -1.488 173.488 174.900 0.125 0.000 1.254 55 G CA -0.245 44.884 45.100 0.049 0.000 0.898 55 G HN -0.666 7.646 8.290 0.037 0.000 0.816 56 Y N -1.726 118.565 120.300 -0.016 0.000 2.945 56 Y HA -0.411 4.150 4.550 -0.003 -0.013 0.161 56 Y C -2.248 173.644 175.900 -0.012 0.000 1.672 56 Y CA 0.354 58.450 58.100 -0.007 0.000 0.920 56 Y CB -1.276 37.185 38.460 0.001 0.000 1.489 56 Y HN -0.374 7.899 8.280 0.132 0.086 0.354 57 M N 2.305 121.720 119.600 -0.308 0.000 1.681 57 M HA 0.245 4.386 4.480 -0.565 0.000 0.257 57 M C -1.993 174.175 176.300 -0.220 0.000 0.989 57 M CA -0.095 54.994 55.300 -0.352 0.000 0.992 57 M CB 0.208 32.685 32.600 -0.205 0.000 1.904 57 M HN 0.075 8.277 8.290 -0.146 0.000 0.692 58 P HA 0.084 4.449 4.420 -0.092 0.000 0.282 58 P C -0.732 176.523 177.300 -0.076 0.000 1.286 58 P CA -0.645 62.400 63.100 -0.092 0.000 0.777 58 P CB 0.588 32.247 31.700 -0.067 0.000 1.184 59 T N -2.773 111.751 114.554 -0.049 0.000 2.994 59 T HA -0.068 4.260 4.350 -0.037 0.000 0.322 59 T C -0.434 174.261 174.700 -0.009 0.000 1.199 59 T CA -0.896 61.186 62.100 -0.030 0.000 0.945 59 T CB 1.392 70.245 68.868 -0.024 0.000 1.754 59 T HN -0.011 8.202 8.240 -0.046 0.000 0.571 60 E N -1.034 119.166 120.200 0.001 0.000 2.887 60 E HA 0.127 4.488 4.350 0.018 0.000 0.206 60 E C -0.294 176.312 176.600 0.010 0.000 0.983 60 E CA -0.289 56.119 56.400 0.013 0.000 1.141 60 E CB 0.585 30.298 29.700 0.020 0.000 1.061 60 E HN 0.263 8.621 8.360 -0.003 0.000 0.468 61 M N -6.573 113.030 119.600 0.004 0.000 2.292 61 M HA 0.177 4.661 4.480 0.008 0.000 0.449 61 M C 0.150 176.450 176.300 -0.000 0.000 1.019 61 M CA 1.130 56.433 55.300 0.004 0.000 1.082 61 M CB 1.812 34.415 32.600 0.004 0.000 2.278 61 M HN 0.038 8.263 8.290 -0.001 0.064 0.782 62 E N 2.127 122.324 120.200 -0.006 0.000 2.099 62 E HA 0.068 4.413 4.350 -0.008 0.000 0.191 62 E C 1.774 178.368 176.600 -0.011 0.000 0.962 62 E CA 2.821 59.215 56.400 -0.010 0.000 0.826 62 E CB 1.243 30.932 29.700 -0.018 0.000 0.788 62 E HN 0.424 8.780 8.360 -0.007 0.000 0.461 63 L N -3.291 117.924 121.223 -0.014 0.000 2.261 63 L HA -0.271 4.055 4.340 -0.023 0.000 0.216 63 L C 1.667 178.536 176.870 -0.002 0.000 1.114 63 L CA 3.019 57.850 54.840 -0.015 0.000 0.777 63 L CB -1.307 40.742 42.059 -0.016 0.000 0.910 63 L HN -0.920 7.301 8.230 -0.014 0.000 0.440 64 I N -0.225 120.347 120.570 0.003 0.000 2.133 64 I HA -0.385 3.794 4.170 0.015 0.000 0.238 64 I C 1.979 178.101 176.117 0.008 0.000 1.074 64 I CA 2.460 63.766 61.300 0.010 0.000 1.342 64 I CB -1.241 36.765 38.000 0.009 0.000 1.053 64 I HN 0.060 8.199 8.210 0.001 0.072 0.404 65 E N -1.649 118.554 120.200 0.004 0.000 2.171 65 E HA -0.334 4.019 4.350 0.006 0.000 0.197 65 E C 3.010 179.612 176.600 0.004 0.000 0.997 65 E CA 2.911 59.313 56.400 0.003 0.000 0.810 65 E CB -0.862 28.837 29.700 -0.001 0.000 0.738 65 E HN -0.605 7.680 8.360 0.001 0.075 0.467 66 L N -1.929 119.294 121.223 0.001 0.000 2.023 66 L HA -0.311 4.029 4.340 -0.000 0.000 0.205 66 L C 1.994 178.872 176.870 0.013 0.000 1.073 66 L CA 3.289 58.130 54.840 0.001 0.000 0.745 66 L CB -0.205 41.848 42.059 -0.010 0.000 0.900 66 L HN -0.436 7.667 8.230 -0.002 0.126 0.435 67 S N -2.392 113.319 115.700 0.018 0.000 2.500 67 S HA -0.390 4.105 4.470 0.041 0.000 0.239 67 S C 1.917 176.536 174.600 0.031 0.000 0.989 67 S CA 2.725 60.945 58.200 0.032 0.000 0.951 67 S CB -0.479 62.743 63.200 0.036 0.000 0.759 67 S HN -0.385 7.933 8.310 0.013 0.000 0.523 68 Q N 0.390 120.204 119.800 0.023 0.000 2.165 68 Q HA -0.143 4.212 4.340 0.025 0.000 0.197 68 Q C 2.642 178.655 176.000 0.021 0.000 0.952 68 Q CA 2.281 58.097 55.803 0.022 0.000 0.848 68 Q CB 0.172 28.919 28.738 0.016 0.000 0.931 68 Q HN -0.438 7.725 8.270 0.018 0.117 0.470 69 Q N 1.622 121.432 119.800 0.017 0.000 2.181 69 Q HA -0.294 4.054 4.340 0.013 0.000 0.205 69 Q C 2.517 178.531 176.000 0.022 0.000 0.980 69 Q CA 3.119 58.932 55.803 0.016 0.000 0.862 69 Q CB -0.326 28.418 28.738 0.010 0.000 0.905 69 Q HN -0.389 7.800 8.270 0.015 0.090 0.429 70 I N 0.057 120.645 120.570 0.030 0.000 2.236 70 I HA -0.562 3.632 4.170 0.040 0.000 0.249 70 I C 0.611 176.752 176.117 0.039 0.000 1.102 70 I CA 3.699 65.024 61.300 0.041 0.000 1.365 70 I CB 0.066 38.100 38.000 0.057 0.000 1.051 70 I HN -0.399 7.721 8.210 0.030 0.108 0.420 71 N N 0.530 119.251 118.700 0.035 0.000 2.493 71 N HA -0.318 4.444 4.740 0.037 0.000 0.191 71 N C 1.347 176.870 175.510 0.023 0.000 1.041 71 N CA 2.467 55.536 53.050 0.031 0.000 0.904 71 N CB -0.195 38.307 38.487 0.026 0.000 0.948 71 N HN -0.247 8.016 8.380 0.034 0.137 0.446 72 M N -2.747 116.866 119.600 0.021 0.000 2.691 72 M HA -0.074 4.414 4.480 0.013 0.000 0.227 72 M C -0.146 176.164 176.300 0.016 0.000 1.120 72 M CA 0.601 55.911 55.300 0.016 0.000 1.034 72 M CB -0.958 31.651 32.600 0.014 0.000 1.675 72 M HN 0.247 8.329 8.290 0.024 0.222 0.514 73 N N -1.952 116.760 118.700 0.020 0.000 3.005 73 N HA 0.030 4.778 4.740 0.013 0.000 0.323 73 N C 0.838 176.356 175.510 0.015 0.000 0.902 73 N CA 0.563 53.623 53.050 0.018 0.000 1.500 73 N CB 1.156 39.659 38.487 0.026 0.000 0.988 73 N HN -0.096 8.173 8.380 0.024 0.126 1.422 74 L N 0.363 121.601 121.223 0.025 0.000 1.984 74 L HA 0.037 4.370 4.340 -0.012 0.000 0.207 74 L C 0.860 177.741 176.870 0.018 0.000 1.111 74 L CA 1.690 56.539 54.840 0.014 0.000 0.770 74 L CB 0.633 42.718 42.059 0.043 0.000 0.900 74 L HN 0.050 8.303 8.230 0.038 0.000 0.441 75 G N -3.581 105.249 108.800 0.052 0.000 2.491 75 G HA2 -0.163 3.824 3.960 0.045 0.000 0.232 75 G HA3 -0.163 3.817 3.960 0.033 0.000 0.232 75 G C -0.071 174.890 174.900 0.103 0.000 1.609 75 G CA -0.383 44.750 45.100 0.054 0.000 0.880 75 G HN -0.492 7.842 8.290 0.074 0.000 0.515 76 G N -0.334 108.533 108.800 0.112 0.000 2.164 76 G HA2 -0.406 3.596 3.960 0.070 0.000 0.212 76 G HA3 -0.406 3.625 3.960 0.119 0.000 0.212 76 G C -1.960 173.024 174.900 0.141 0.000 1.031 76 G CA -0.034 45.134 45.100 0.115 0.000 0.730 76 G HN 0.095 8.441 8.290 0.093 0.000 0.501 77 H N -1.738 117.363 119.070 0.051 0.000 3.096 77 H HA 0.609 5.401 4.556 0.108 -0.171 0.335 77 H C -1.645 173.769 175.328 0.143 0.000 0.990 77 H CA -0.793 55.304 56.048 0.082 0.000 1.393 77 H CB 3.316 33.076 29.762 -0.003 0.000 1.742 77 H HN -0.583 7.807 8.280 0.184 0.000 0.501 78 V N 3.104 123.165 119.914 0.245 0.000 2.513 78 V HA 0.375 4.656 4.120 0.270 0.000 0.299 78 V C -2.222 174.169 176.094 0.494 0.000 1.035 78 V CA -2.840 59.650 62.300 0.316 0.000 0.889 78 V CB 3.365 35.359 31.823 0.285 0.000 0.988 78 V HN 0.027 8.303 8.190 0.143 0.000 0.440 79 D N 6.118 126.774 120.400 0.426 0.000 2.332 79 D HA 0.276 5.349 4.640 0.462 -0.156 0.252 79 D C 0.646 177.036 176.300 0.150 0.000 1.050 79 D CA -2.300 51.915 54.000 0.359 0.000 0.970 79 D CB 2.499 43.474 40.800 0.292 0.000 1.141 79 D HN 0.023 8.584 8.370 0.318 0.000 0.485 80 F N 2.794 122.429 119.950 -0.526 0.000 2.323 80 F HA -0.426 3.686 4.527 -0.691 0.000 0.301 80 F C 0.544 176.312 175.800 -0.053 0.000 1.060 80 F CA 3.783 61.418 58.000 -0.609 0.000 1.398 80 F CB 0.448 38.969 39.000 -0.798 0.000 1.075 80 F HN 0.786 8.799 8.300 -0.478 0.000 0.540 81 D N -1.652 118.715 120.400 -0.055 0.000 2.110 81 D HA -0.286 4.277 4.640 -0.129 0.000 0.202 81 D C 1.714 177.995 176.300 -0.031 0.000 0.975 81 D CA 4.428 58.394 54.000 -0.057 0.000 0.839 81 D CB -0.298 40.516 40.800 0.024 0.000 0.996 81 D HN -0.232 8.079 8.370 0.025 0.075 0.464 82 D N 0.155 120.595 120.400 0.067 0.000 2.144 82 D HA -0.205 4.457 4.640 0.038 0.000 0.200 82 D C 1.877 178.240 176.300 0.105 0.000 0.978 82 D CA 2.484 56.535 54.000 0.085 0.000 0.833 82 D CB -0.009 40.874 40.800 0.137 0.000 0.961 82 D HN -0.528 7.837 8.370 0.113 0.073 0.470 83 F N 1.170 121.112 119.950 -0.014 0.000 2.091 83 F HA -0.484 4.068 4.527 0.043 0.000 0.299 83 F C 1.482 177.188 175.800 -0.156 0.000 1.103 83 F CA 3.740 61.734 58.000 -0.009 0.000 1.228 83 F CB 0.117 39.218 39.000 0.168 0.000 0.984 83 F HN 0.278 8.759 8.300 0.313 0.007 0.477 84 V N -1.819 117.968 119.914 -0.212 0.000 2.548 84 V HA -0.582 3.281 4.120 -0.429 0.000 0.249 84 V C 1.478 177.447 176.094 -0.208 0.000 1.055 84 V CA 3.694 65.789 62.300 -0.341 0.000 1.065 84 V CB 0.025 31.602 31.823 -0.410 0.000 0.681 84 V HN -0.608 7.393 8.190 -0.189 0.075 0.462 85 E N -0.752 119.370 120.200 -0.129 0.000 2.347 85 E HA -0.159 4.141 4.350 -0.084 0.000 0.196 85 E C 1.446 177.999 176.600 -0.078 0.000 1.008 85 E CA 1.765 58.116 56.400 -0.081 0.000 0.852 85 E CB -0.002 29.676 29.700 -0.038 0.000 0.783 85 E HN -0.278 7.794 8.360 -0.105 0.225 0.505 86 L N -2.432 118.732 121.223 -0.097 0.000 2.416 86 L HA 0.031 4.335 4.340 -0.060 0.000 0.216 86 L C 1.097 177.881 176.870 -0.143 0.000 1.098 86 L CA 1.057 55.843 54.840 -0.090 0.000 0.840 86 L CB 0.693 42.720 42.059 -0.053 0.000 0.981 86 L HN 0.043 7.961 8.230 -0.113 0.245 0.462 87 M N -1.487 117.980 119.600 -0.220 0.000 2.465 87 M HA 0.163 4.525 4.480 -0.196 0.000 0.249 87 M C 0.785 176.988 176.300 -0.163 0.000 1.130 87 M CA 0.430 55.591 55.300 -0.232 0.000 1.067 87 M CB -0.030 32.346 32.600 -0.374 0.000 1.394 87 M HN -0.682 7.348 8.290 -0.253 0.109 0.483 88 G N 1.107 109.824 108.800 -0.138 0.000 2.430 88 G HA2 0.000 3.902 3.960 -0.097 0.000 0.216 88 G HA3 0.000 3.906 3.960 -0.090 0.000 0.216 88 G C -1.081 173.774 174.900 -0.075 0.000 1.146 88 G CA 0.730 45.770 45.100 -0.099 0.000 0.793 88 G HN -0.167 7.990 8.290 -0.146 0.045 0.537 89 P HA -0.111 4.281 4.420 -0.047 0.000 0.208 89 P C -0.335 176.931 177.300 -0.056 0.000 1.203 89 P CA 0.917 63.984 63.100 -0.055 0.000 0.920 89 P CB 0.218 31.888 31.700 -0.049 0.000 0.769 90 K N -0.955 119.407 120.400 -0.062 0.000 2.211 90 K HA 0.201 4.488 4.320 -0.055 0.000 0.275 90 K C -1.205 175.350 176.600 -0.075 0.000 1.024 90 K CA -0.313 55.937 56.287 -0.062 0.000 0.887 90 K CB 0.678 33.143 32.500 -0.058 0.000 1.084 90 K HN 0.048 8.259 8.250 -0.066 0.000 0.463 91 L N 0.000 121.180 121.223 -0.071 0.000 2.949 91 L HA 0.000 4.287 4.340 -0.088 0.000 0.249 91 L CA 0.000 54.794 54.840 -0.078 0.000 0.813 91 L CB 0.000 42.018 42.059 -0.069 0.000 0.961 91 L HN 0.000 8.192 8.230 -0.063 0.000 0.502