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 1lxf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.496 4.480 0.026 0.000 0.227 1 M C 0.000 176.330 176.300 0.051 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 D N 0.236 120.680 120.400 0.074 0.000 2.704 2 D HA -0.211 4.559 4.640 0.218 0.000 0.232 2 D C -0.294 176.108 176.300 0.170 0.000 1.183 2 D CA 0.888 54.975 54.000 0.145 0.000 0.647 2 D CB -0.735 40.097 40.800 0.054 0.000 1.013 2 D HN 0.024 8.433 8.370 0.065 0.000 0.415 3 D N -4.044 116.428 120.400 0.119 0.000 2.183 3 D HA -0.205 4.484 4.640 0.082 0.000 0.205 3 D C 1.457 177.797 176.300 0.067 0.000 0.962 3 D CA 1.903 55.952 54.000 0.082 0.000 0.849 3 D CB 0.097 40.923 40.800 0.044 0.000 0.978 3 D HN 0.243 8.672 8.370 0.098 0.000 0.488 4 I N -2.296 118.295 120.570 0.035 0.000 2.381 4 I HA -0.355 3.763 4.170 -0.086 0.000 0.255 4 I C 1.391 177.386 176.117 -0.203 0.000 1.140 4 I CA 2.451 63.688 61.300 -0.105 0.000 1.404 4 I CB -1.344 36.539 38.000 -0.194 0.000 1.075 4 I HN -0.180 8.068 8.210 0.063 0.000 0.433 5 Y N -0.250 120.045 120.300 -0.008 0.000 2.301 5 Y HA -0.219 4.322 4.550 -0.015 0.000 0.295 5 Y C 2.098 177.997 175.900 -0.002 0.000 1.119 5 Y CA 3.207 61.301 58.100 -0.011 0.000 1.162 5 Y CB -0.165 38.285 38.460 -0.017 0.000 1.046 5 Y HN -0.532 7.867 8.280 0.274 0.045 0.538 6 K N -0.025 120.472 120.400 0.161 0.000 2.015 6 K HA -0.543 3.838 4.320 0.101 0.000 0.220 6 K C 2.198 178.836 176.600 0.062 0.000 1.055 6 K CA 3.256 59.600 56.287 0.096 0.000 0.951 6 K CB -0.642 31.899 32.500 0.069 0.000 0.725 6 K HN -0.624 7.651 8.250 0.184 0.085 0.449 7 A N -3.116 119.725 122.820 0.035 0.000 1.903 7 A HA -0.345 3.987 4.320 0.021 0.000 0.219 7 A C 1.617 179.212 177.584 0.018 0.000 1.191 7 A CA 3.154 55.201 52.037 0.016 0.000 0.638 7 A CB -0.866 18.130 19.000 -0.006 0.000 0.823 7 A HN -0.547 7.621 8.150 0.030 0.000 0.451 8 A N -1.486 121.338 122.820 0.007 0.000 1.865 8 A HA -0.352 4.135 4.320 0.001 -0.167 0.217 8 A C 2.056 179.668 177.584 0.047 0.000 1.191 8 A CA 2.718 54.761 52.037 0.011 0.000 0.623 8 A CB -0.706 18.285 19.000 -0.015 0.000 0.826 8 A HN -0.485 7.593 8.150 -0.010 0.067 0.444 9 V N -2.327 117.631 119.914 0.073 0.000 2.720 9 V HA -0.572 3.595 4.120 0.079 0.000 0.256 9 V C 1.874 178.012 176.094 0.073 0.000 1.082 9 V CA 4.140 66.488 62.300 0.081 0.000 1.101 9 V CB -0.252 31.628 31.823 0.095 0.000 0.693 9 V HN 0.592 8.655 8.190 0.087 0.179 0.479 10 E N -2.236 117.999 120.200 0.058 0.000 2.230 10 E HA -0.276 4.107 4.350 0.054 0.000 0.192 10 E C 1.650 178.279 176.600 0.047 0.000 0.987 10 E CA 2.061 58.491 56.400 0.050 0.000 0.841 10 E CB -0.103 29.620 29.700 0.038 0.000 0.783 10 E HN -0.112 8.112 8.360 0.054 0.168 0.481 11 Q N -1.855 117.971 119.800 0.044 0.000 2.050 11 Q HA -0.228 4.132 4.340 0.034 0.000 0.202 11 Q C 1.273 177.307 176.000 0.056 0.000 0.980 11 Q CA 1.562 57.390 55.803 0.041 0.000 0.840 11 Q CB 0.493 29.251 28.738 0.033 0.000 0.898 11 Q HN -0.399 7.755 8.270 0.042 0.142 0.424 12 L N 0.150 121.417 121.223 0.073 0.000 2.593 12 L HA -0.161 4.240 4.340 0.100 0.000 0.287 12 L C -0.115 176.811 176.870 0.093 0.000 1.243 12 L CA 0.503 55.403 54.840 0.099 0.000 0.890 12 L CB -0.362 41.774 42.059 0.128 0.000 1.134 12 L HN -0.661 7.612 8.230 0.071 0.000 0.502 13 T N 1.639 116.249 114.554 0.093 0.000 2.936 13 T HA 0.196 4.589 4.350 0.072 0.000 0.282 13 T C 0.950 175.708 174.700 0.097 0.000 1.003 13 T CA -2.446 59.702 62.100 0.080 0.000 1.005 13 T CB 1.181 70.086 68.868 0.063 0.000 1.097 13 T HN -0.095 8.204 8.240 0.098 0.000 0.532 14 E N 0.990 121.239 120.200 0.081 0.000 2.273 14 E HA -0.398 4.013 4.350 0.101 0.000 0.198 14 E C 1.838 178.495 176.600 0.095 0.000 1.002 14 E CA 3.971 60.423 56.400 0.087 0.000 0.828 14 E CB -0.358 29.380 29.700 0.064 0.000 0.747 14 E HN 0.632 9.032 8.360 0.067 0.000 0.491 15 E N -3.400 116.850 120.200 0.083 0.000 2.004 15 E HA -0.336 4.055 4.350 0.067 0.000 0.193 15 E C 1.649 178.307 176.600 0.098 0.000 0.985 15 E CA 3.347 59.792 56.400 0.075 0.000 0.832 15 E CB -0.262 29.471 29.700 0.055 0.000 0.787 15 E HN 0.142 8.492 8.360 0.075 0.055 0.466 16 Q N -0.488 119.377 119.800 0.108 0.000 2.217 16 Q HA -0.318 4.244 4.340 0.074 -0.177 0.209 16 Q C 2.429 178.585 176.000 0.261 0.000 0.988 16 Q CA 2.580 58.469 55.803 0.143 0.000 0.878 16 Q CB -0.916 27.924 28.738 0.171 0.000 0.909 16 Q HN 0.158 8.485 8.270 0.095 0.000 0.424 17 K N -0.472 120.082 120.400 0.256 0.000 1.973 17 K HA -0.385 4.191 4.320 0.426 0.000 0.212 17 K C 2.264 179.054 176.600 0.316 0.000 1.047 17 K CA 3.449 59.929 56.287 0.320 0.000 0.937 17 K CB -0.223 32.416 32.500 0.231 0.000 0.721 17 K HN -0.003 8.337 8.250 0.193 0.026 0.440 18 N N -0.220 118.604 118.700 0.206 0.000 2.023 18 N HA -0.450 4.397 4.740 0.179 0.000 0.200 18 N C 2.013 177.630 175.510 0.179 0.000 1.048 18 N CA 3.247 56.399 53.050 0.171 0.000 0.872 18 N CB -0.603 37.949 38.487 0.108 0.000 1.070 18 N HN -0.128 8.243 8.380 0.169 0.110 0.441 19 E N -0.799 119.469 120.200 0.114 0.000 2.208 19 E HA -0.407 3.967 4.350 0.039 0.000 0.202 19 E C 2.532 179.178 176.600 0.076 0.000 1.014 19 E CA 2.708 59.133 56.400 0.042 0.000 0.819 19 E CB -0.767 28.900 29.700 -0.055 0.000 0.735 19 E HN -0.364 8.054 8.360 0.096 0.000 0.469 20 F N 1.346 121.395 119.950 0.164 0.000 2.094 20 F HA -0.139 4.505 4.527 0.196 0.000 0.291 20 F C 1.761 177.741 175.800 0.299 0.000 1.109 20 F CA 1.557 59.690 58.000 0.222 0.000 1.221 20 F CB 0.141 39.291 39.000 0.250 0.000 1.014 20 F HN -0.381 7.969 8.300 0.319 0.142 0.473 21 K N -1.018 119.736 120.400 0.590 0.000 2.144 21 K HA -0.539 4.258 4.320 0.795 0.000 0.209 21 K C 2.433 179.286 176.600 0.421 0.000 1.047 21 K CA 3.412 60.031 56.287 0.554 0.000 0.927 21 K CB -0.389 32.332 32.500 0.368 0.000 0.716 21 K HN 0.710 9.153 8.250 0.542 0.132 0.454 22 A N -2.136 120.856 122.820 0.287 0.000 1.873 22 A HA -0.278 4.136 4.320 0.157 0.000 0.218 22 A C 2.318 180.005 177.584 0.172 0.000 1.193 22 A CA 2.943 55.089 52.037 0.182 0.000 0.629 22 A CB -0.944 18.123 19.000 0.111 0.000 0.826 22 A HN 0.395 8.697 8.150 0.275 0.013 0.447 23 A N -1.138 121.802 122.820 0.200 0.000 2.076 23 A HA -0.218 4.088 4.320 -0.022 0.000 0.220 23 A C 1.359 179.048 177.584 0.175 0.000 1.160 23 A CA 2.661 54.783 52.037 0.141 0.000 0.653 23 A CB -0.879 18.321 19.000 0.333 0.000 0.801 23 A HN -0.124 8.097 8.150 0.242 0.074 0.455 24 F N -3.496 116.563 119.950 0.182 0.000 2.365 24 F HA -0.190 4.319 4.527 -0.030 0.000 0.300 24 F C 1.201 177.049 175.800 0.080 0.000 1.090 24 F CA 1.994 60.034 58.000 0.066 0.000 1.408 24 F CB 0.018 39.076 39.000 0.097 0.000 1.060 24 F HN -0.864 7.509 8.300 0.415 0.175 0.534 25 D N -3.018 117.537 120.400 0.258 0.000 2.340 25 D HA -0.004 4.732 4.640 0.160 0.000 0.220 25 D C 0.007 176.334 176.300 0.045 0.000 1.039 25 D CA 1.542 55.627 54.000 0.142 0.000 0.866 25 D CB 0.566 41.428 40.800 0.104 0.000 0.913 25 D HN 0.078 8.408 8.370 0.246 0.188 0.523 26 I N -2.259 118.289 120.570 -0.037 0.000 3.565 26 I HA -0.074 4.030 4.170 -0.111 0.000 0.287 26 I C 1.810 177.797 176.117 -0.216 0.000 1.193 26 I CA -0.551 60.636 61.300 -0.188 0.000 1.402 26 I CB -0.342 37.442 38.000 -0.360 0.000 1.284 26 I HN -0.490 7.509 8.210 -0.009 0.205 0.454 27 F N 0.746 120.667 119.950 -0.048 0.000 2.134 27 F HA -0.224 4.275 4.527 -0.047 0.000 0.299 27 F C 1.390 177.181 175.800 -0.015 0.000 1.097 27 F CA 4.578 62.535 58.000 -0.071 0.000 1.264 27 F CB 0.333 39.197 39.000 -0.227 0.000 1.001 27 F HN -0.401 7.786 8.300 -0.189 0.000 0.479 28 V N -7.802 112.237 119.914 0.208 0.000 2.933 28 V HA 0.293 4.491 4.120 0.130 0.000 0.374 28 V C 0.020 176.174 176.094 0.099 0.000 1.321 28 V CA -1.546 60.846 62.300 0.153 0.000 1.290 28 V CB -1.040 30.896 31.823 0.188 0.000 1.346 28 V HN -0.848 7.485 8.190 0.238 0.000 0.560 29 L N -2.418 118.842 121.223 0.062 0.000 2.622 29 L HA 0.204 4.597 4.340 0.043 -0.028 0.233 29 L C 0.185 177.071 176.870 0.027 0.000 1.156 29 L CA 1.325 56.185 54.840 0.033 0.000 0.866 29 L CB -0.377 41.681 42.059 -0.003 0.000 0.980 29 L HN -0.695 7.387 8.230 0.050 0.178 0.448 30 G N -4.296 104.525 108.800 0.035 0.000 4.213 30 G HA2 0.071 4.044 3.960 0.022 0.000 0.274 30 G HA3 0.071 4.044 3.960 0.023 0.000 0.274 30 G C -1.019 173.902 174.900 0.034 0.000 1.033 30 G CA -0.399 44.718 45.100 0.028 0.000 0.822 30 G HN -0.148 8.082 8.290 0.048 0.089 0.432 31 A N 0.296 123.144 122.820 0.046 0.000 2.279 31 A HA 0.285 4.629 4.320 0.041 0.000 0.303 31 A C -0.093 177.513 177.584 0.036 0.000 1.108 31 A CA -0.680 51.385 52.037 0.047 0.000 0.830 31 A CB 1.004 20.044 19.000 0.067 0.000 1.106 31 A HN -0.756 7.302 8.150 0.055 0.126 0.493 32 E N -0.105 120.113 120.200 0.030 0.000 2.031 32 E HA -0.228 4.131 4.350 0.016 0.000 0.193 32 E C -0.312 176.298 176.600 0.017 0.000 0.994 32 E CA 2.487 58.899 56.400 0.020 0.000 0.800 32 E CB 0.231 29.940 29.700 0.016 0.000 0.752 32 E HN 0.518 8.897 8.360 0.032 0.000 0.447 33 D N -3.661 116.753 120.400 0.024 0.000 2.931 33 D HA 0.025 4.666 4.640 0.001 0.000 0.241 33 D C 0.325 176.646 176.300 0.036 0.000 1.494 33 D CA 0.085 54.095 54.000 0.016 0.000 1.260 33 D CB 0.394 41.201 40.800 0.011 0.000 0.953 33 D HN -0.332 8.057 8.370 0.031 0.000 0.240 34 G N -1.684 107.154 108.800 0.062 0.000 5.129 34 G HA2 0.176 4.218 3.960 0.136 0.000 0.253 34 G HA3 0.176 4.208 3.960 0.120 0.000 0.253 34 G C -1.159 173.831 174.900 0.151 0.000 0.912 34 G CA -0.110 45.062 45.100 0.120 0.000 0.729 34 G HN -0.254 8.070 8.290 0.056 0.000 0.373 35 C N 0.485 119.848 119.300 0.105 0.000 2.347 35 C HA 0.025 4.719 4.460 0.105 -0.171 0.353 35 C C -0.297 174.747 174.990 0.091 0.000 1.273 35 C CA 0.020 59.094 59.018 0.093 0.000 1.861 35 C CB 0.426 28.205 27.740 0.064 0.000 2.420 35 C HN -0.625 7.844 8.230 0.083 -0.189 0.542 36 I N 4.390 125.009 120.570 0.082 0.000 2.566 36 I HA 0.140 4.373 4.170 0.105 0.000 0.303 36 I C -0.271 175.884 176.117 0.062 0.000 0.983 36 I CA -0.082 61.265 61.300 0.079 0.000 1.235 36 I CB 1.497 39.520 38.000 0.038 0.000 1.386 36 I HN 0.711 8.852 8.210 0.078 0.116 0.494 37 S N 2.633 118.376 115.700 0.072 0.000 2.740 37 S HA 0.420 4.915 4.470 0.043 0.000 0.300 37 S C 0.974 175.611 174.600 0.060 0.000 1.147 37 S CA -1.832 56.400 58.200 0.054 0.000 0.871 37 S CB 3.164 66.392 63.200 0.047 0.000 1.173 37 S HN -0.250 8.116 8.310 0.093 0.000 0.510 38 T N -0.876 113.706 114.554 0.045 0.000 2.962 38 T HA -0.259 4.122 4.350 0.051 0.000 0.270 38 T C 1.770 176.500 174.700 0.050 0.000 1.088 38 T CA 3.585 65.712 62.100 0.045 0.000 1.127 38 T CB -0.213 68.674 68.868 0.031 0.000 0.883 38 T HN 0.728 8.990 8.240 0.037 0.000 0.493 39 K N 0.803 121.231 120.400 0.047 0.000 2.044 39 K HA -0.228 4.113 4.320 0.035 0.000 0.204 39 K C 2.264 178.895 176.600 0.052 0.000 1.049 39 K CA 2.971 59.283 56.287 0.042 0.000 0.945 39 K CB -0.054 32.466 32.500 0.034 0.000 0.724 39 K HN -0.678 7.563 8.250 0.045 0.036 0.440 40 E N -0.033 120.210 120.200 0.071 0.000 2.072 40 E HA -0.286 4.098 4.350 0.057 0.000 0.191 40 E C 1.988 178.666 176.600 0.131 0.000 0.985 40 E CA 2.261 58.715 56.400 0.089 0.000 0.801 40 E CB -0.195 29.576 29.700 0.118 0.000 0.750 40 E HN -0.760 7.643 8.360 0.070 0.000 0.452 41 L N -0.674 120.654 121.223 0.175 0.000 1.951 41 L HA -0.347 4.258 4.340 0.441 0.000 0.222 41 L C 2.198 179.158 176.870 0.150 0.000 1.078 41 L CA 3.249 58.231 54.840 0.237 0.000 0.778 41 L CB -0.942 41.211 42.059 0.156 0.000 0.893 41 L HN 0.443 8.757 8.230 0.141 0.000 0.436 42 G N -4.523 104.331 108.800 0.090 0.000 2.550 42 G HA2 -0.520 3.473 3.960 0.056 0.000 0.222 42 G HA3 -0.520 3.464 3.960 0.041 0.000 0.222 42 G C 1.232 176.148 174.900 0.027 0.000 1.113 42 G CA 2.403 47.535 45.100 0.053 0.000 0.748 42 G HN -0.310 8.030 8.290 0.083 0.000 0.585 43 K N 1.678 122.089 120.400 0.018 0.000 1.991 43 K HA -0.271 4.036 4.320 -0.021 0.000 0.212 43 K C 2.503 179.055 176.600 -0.079 0.000 1.049 43 K CA 2.617 58.888 56.287 -0.027 0.000 0.932 43 K CB -0.308 32.172 32.500 -0.033 0.000 0.717 43 K HN -0.440 7.688 8.250 0.040 0.146 0.441 44 V N -0.427 119.401 119.914 -0.143 0.000 2.237 44 V HA -0.457 3.471 4.120 -0.319 0.000 0.245 44 V C 2.433 178.467 176.094 -0.100 0.000 1.046 44 V CA 3.508 65.638 62.300 -0.284 0.000 1.007 44 V CB -0.326 31.038 31.823 -0.765 0.000 0.638 44 V HN -0.299 7.834 8.190 -0.095 0.000 0.445 45 M N -1.603 118.006 119.600 0.016 0.000 2.147 45 M HA -0.529 3.988 4.480 0.063 0.000 0.253 45 M C 2.656 178.960 176.300 0.006 0.000 1.075 45 M CA 3.689 59.015 55.300 0.044 0.000 1.085 45 M CB -1.218 31.423 32.600 0.067 0.000 1.305 45 M HN -0.387 7.947 8.290 0.074 0.000 0.409 46 R N -1.023 119.475 120.500 -0.004 0.000 2.133 46 R HA -0.272 4.227 4.340 -0.002 -0.160 0.247 46 R C 3.000 179.286 176.300 -0.023 0.000 1.151 46 R CA 3.077 59.171 56.100 -0.011 0.000 0.971 46 R CB -0.126 30.166 30.300 -0.013 0.000 0.866 46 R HN -0.063 8.213 8.270 0.000 -0.006 0.447 47 M N -1.892 117.683 119.600 -0.043 0.000 2.561 47 M HA -0.140 4.316 4.480 -0.039 0.000 0.238 47 M C 0.720 176.995 176.300 -0.041 0.000 1.131 47 M CA 2.232 57.502 55.300 -0.050 0.000 1.046 47 M CB 0.312 32.863 32.600 -0.081 0.000 1.532 47 M HN 0.065 8.176 8.290 -0.056 0.144 0.497 48 L N -2.305 118.902 121.223 -0.026 0.000 2.728 48 L HA 0.178 4.508 4.340 -0.016 0.000 0.238 48 L C 0.370 177.239 176.870 -0.001 0.000 1.143 48 L CA -0.443 54.392 54.840 -0.009 0.000 0.937 48 L CB 0.084 42.152 42.059 0.015 0.000 1.225 48 L HN 0.204 8.180 8.230 -0.022 0.241 0.507 49 G N -1.519 107.278 108.800 -0.004 0.000 2.132 49 G HA2 -0.369 3.589 3.960 -0.004 0.000 0.234 49 G HA3 -0.369 3.591 3.960 -0.001 0.000 0.234 49 G C -0.855 174.048 174.900 0.005 0.000 0.989 49 G CA -0.241 44.858 45.100 -0.001 0.000 0.676 49 G HN -0.603 7.613 8.290 -0.009 0.068 0.522 50 Q N -0.255 119.551 119.800 0.009 0.000 2.337 50 Q HA 0.137 4.484 4.340 0.012 0.000 0.270 50 Q C -2.063 173.945 176.000 0.015 0.000 1.043 50 Q CA -1.230 54.582 55.803 0.015 0.000 0.794 50 Q CB 3.029 31.782 28.738 0.025 0.000 1.281 50 Q HN -0.160 8.074 8.270 0.007 0.040 0.446 51 N N 2.739 121.447 118.700 0.013 0.000 2.841 51 N HA 0.318 5.066 4.740 0.013 0.000 0.257 51 N C -1.887 173.632 175.510 0.015 0.000 1.396 51 N CA -2.668 50.389 53.050 0.012 0.000 0.823 51 N CB 1.380 39.872 38.487 0.007 0.000 1.162 51 N HN 0.371 8.758 8.380 0.012 0.000 0.503 52 P HA 0.317 4.747 4.420 0.017 0.000 0.293 52 P C -1.228 176.084 177.300 0.019 0.000 1.304 52 P CA -0.926 62.187 63.100 0.020 0.000 0.767 52 P CB 1.243 32.959 31.700 0.027 0.000 1.247 53 T N -5.265 109.300 114.554 0.018 0.000 2.919 53 T HA 0.299 4.658 4.350 0.016 0.000 0.282 53 T C -0.742 173.969 174.700 0.019 0.000 1.020 53 T CA -3.202 58.908 62.100 0.016 0.000 0.994 53 T CB 1.390 70.265 68.868 0.012 0.000 1.180 53 T HN -0.304 7.946 8.240 0.017 0.000 0.566 54 P HA 0.143 4.576 4.420 0.022 0.000 0.240 54 P C 0.344 177.653 177.300 0.015 0.000 1.190 54 P CA 1.278 64.388 63.100 0.018 0.000 0.781 54 P CB 0.396 32.105 31.700 0.016 0.000 0.931 55 E N 0.001 120.209 120.200 0.013 0.000 2.140 55 E HA -0.177 4.179 4.350 0.010 0.000 0.191 55 E C 1.588 178.194 176.600 0.010 0.000 0.973 55 E CA 2.475 58.881 56.400 0.010 0.000 0.829 55 E CB -0.420 29.285 29.700 0.008 0.000 0.781 55 E HN 0.355 8.669 8.360 0.013 0.053 0.466 56 E N -1.512 118.695 120.200 0.011 0.000 2.318 56 E HA -0.016 4.339 4.350 0.008 0.000 0.193 56 E C 1.090 177.698 176.600 0.013 0.000 0.998 56 E CA 0.919 57.325 56.400 0.011 0.000 0.859 56 E CB 0.396 30.102 29.700 0.011 0.000 0.812 56 E HN -0.811 7.557 8.360 0.012 0.000 0.492 57 L N -1.922 119.312 121.223 0.018 0.000 2.044 57 L HA -0.213 4.143 4.340 0.026 0.000 0.205 57 L C 1.863 178.744 176.870 0.018 0.000 1.075 57 L CA 2.325 57.180 54.840 0.024 0.000 0.747 57 L CB 0.324 42.403 42.059 0.034 0.000 0.903 57 L HN -0.467 7.741 8.230 0.018 0.033 0.435 58 Q N -0.042 119.767 119.800 0.015 0.000 2.173 58 Q HA -0.512 3.836 4.340 0.013 0.000 0.208 58 Q C 1.442 177.444 176.000 0.004 0.000 0.989 58 Q CA 3.272 59.082 55.803 0.011 0.000 0.872 58 Q CB -0.868 27.876 28.738 0.009 0.000 0.909 58 Q HN -0.258 8.021 8.270 0.016 0.000 0.420 59 E N -1.100 119.102 120.200 0.003 0.000 2.331 59 E HA -0.283 4.065 4.350 -0.004 0.000 0.199 59 E C 2.337 178.932 176.600 -0.010 0.000 1.008 59 E CA 2.667 59.066 56.400 -0.003 0.000 0.843 59 E CB -0.446 29.253 29.700 -0.002 0.000 0.761 59 E HN 0.173 8.517 8.360 0.006 0.019 0.507 60 M N -2.736 116.860 119.600 -0.007 0.000 2.193 60 M HA -0.151 4.312 4.480 -0.028 0.000 0.265 60 M C 2.030 178.314 176.300 -0.028 0.000 1.071 60 M CA 2.343 57.632 55.300 -0.019 0.000 1.140 60 M CB -0.264 32.331 32.600 -0.009 0.000 1.369 60 M HN 0.532 8.616 8.290 0.001 0.207 0.423 61 I N -0.337 120.225 120.570 -0.013 0.000 2.333 61 I HA -0.348 3.811 4.170 -0.019 0.000 0.246 61 I C 1.688 177.796 176.117 -0.016 0.000 1.106 61 I CA 0.931 62.224 61.300 -0.012 0.000 1.411 61 I CB -0.833 37.169 38.000 0.003 0.000 1.082 61 I HN -0.778 7.340 8.210 -0.003 0.090 0.420 62 D N 0.322 120.715 120.400 -0.012 0.000 2.160 62 D HA -0.376 4.259 4.640 -0.009 0.000 0.189 62 D C 2.050 178.337 176.300 -0.021 0.000 1.003 62 D CA 3.333 57.326 54.000 -0.012 0.000 0.846 62 D CB -0.098 40.696 40.800 -0.010 0.000 0.949 62 D HN 0.137 8.502 8.370 -0.008 0.000 0.446 63 E N -1.646 118.538 120.200 -0.027 0.000 2.035 63 E HA -0.373 3.959 4.350 -0.030 0.000 0.204 63 E C 2.039 178.611 176.600 -0.047 0.000 1.025 63 E CA 2.620 58.998 56.400 -0.036 0.000 0.835 63 E CB 0.012 29.685 29.700 -0.045 0.000 0.764 63 E HN -0.564 7.781 8.360 -0.025 0.000 0.457 64 V N -7.729 112.151 119.914 -0.056 0.000 2.867 64 V HA -0.180 3.891 4.120 -0.081 0.000 0.260 64 V C 1.060 177.130 176.094 -0.039 0.000 1.099 64 V CA 1.550 63.813 62.300 -0.062 0.000 1.122 64 V CB -0.705 31.080 31.823 -0.064 0.000 0.708 64 V HN -0.891 7.265 8.190 -0.056 0.000 0.490 65 D N 1.171 121.555 120.400 -0.027 0.000 2.934 65 D HA 0.064 4.697 4.640 -0.012 0.000 0.237 65 D C -0.344 175.945 176.300 -0.018 0.000 1.158 65 D CA 0.197 54.187 54.000 -0.016 0.000 0.971 65 D CB -1.601 39.194 40.800 -0.009 0.000 1.123 65 D HN 0.233 8.309 8.370 -0.028 0.277 0.467 66 E N -0.574 119.611 120.200 -0.026 0.000 2.216 66 E HA -0.182 4.155 4.350 -0.023 0.000 0.192 66 E C 0.662 177.252 176.600 -0.017 0.000 0.988 66 E CA 2.230 58.615 56.400 -0.025 0.000 0.834 66 E CB 0.226 29.903 29.700 -0.038 0.000 0.772 66 E HN -0.168 8.093 8.360 -0.032 0.080 0.479 67 D N -4.915 115.476 120.400 -0.014 0.000 2.349 67 D HA 0.035 4.670 4.640 -0.009 0.000 0.214 67 D C 0.476 176.773 176.300 -0.004 0.000 1.063 67 D CA -0.910 53.085 54.000 -0.008 0.000 0.847 67 D CB -1.036 39.761 40.800 -0.006 0.000 0.933 67 D HN -0.299 8.033 8.370 -0.015 0.029 0.513 68 G N -0.355 108.442 108.800 -0.004 0.000 2.305 68 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.287 68 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.287 68 G C 0.698 175.599 174.900 0.002 0.000 1.036 68 G CA 1.139 46.239 45.100 -0.001 0.000 0.887 68 G HN -0.642 7.446 8.290 -0.007 0.197 0.505 69 S N 0.351 116.053 115.700 0.004 0.000 2.414 69 S HA -0.145 4.330 4.470 0.008 0.000 0.227 69 S C 1.473 176.080 174.600 0.011 0.000 1.022 69 S CA 0.543 58.748 58.200 0.009 0.000 0.958 69 S CB 0.977 64.184 63.200 0.012 0.000 0.797 69 S HN -0.253 8.244 8.310 0.002 -0.185 0.493 70 G N 0.649 109.455 108.800 0.010 0.000 2.234 70 G HA2 -0.301 3.726 3.960 0.009 0.000 0.235 70 G HA3 -0.301 3.667 3.960 0.013 0.000 0.235 70 G C -1.285 173.626 174.900 0.017 0.000 0.997 70 G CA 0.236 45.343 45.100 0.012 0.000 0.623 70 G HN 0.351 8.999 8.290 0.007 -0.354 0.514 71 T N -2.339 112.227 114.554 0.021 0.000 2.693 71 T HA 0.757 5.209 4.350 0.029 -0.085 0.278 71 T C -1.044 173.675 174.700 0.031 0.000 0.994 71 T CA -2.483 59.635 62.100 0.030 0.000 1.033 71 T CB 3.383 72.274 68.868 0.038 0.000 1.342 71 T HN -0.749 7.410 8.240 0.019 0.092 0.538 72 V N 1.982 121.922 119.914 0.043 0.000 2.357 72 V HA 0.270 4.775 4.120 0.043 -0.360 0.281 72 V C -0.229 175.923 176.094 0.097 0.000 1.015 72 V CA -1.788 60.545 62.300 0.054 0.000 0.827 72 V CB 0.623 32.471 31.823 0.041 0.000 1.018 72 V HN 0.517 8.719 8.190 0.050 0.018 0.432 73 D N 7.967 128.428 120.400 0.102 0.000 2.223 73 D HA -0.131 4.699 4.640 0.133 -0.110 0.250 73 D C 0.203 176.642 176.300 0.232 0.000 1.287 73 D CA 0.688 54.772 54.000 0.140 0.000 0.977 73 D CB 0.547 41.411 40.800 0.107 0.000 1.177 73 D HN -0.318 8.316 8.370 0.074 -0.220 0.536 74 F N -2.018 117.972 119.950 0.066 0.000 2.710 74 F HA -0.060 4.601 4.527 0.223 0.000 0.298 74 F C 0.239 176.140 175.800 0.168 0.000 1.137 74 F CA 1.736 59.749 58.000 0.022 0.000 1.444 74 F CB 0.750 39.542 39.000 -0.347 0.000 1.111 74 F HN 0.173 8.630 8.300 0.262 0.000 0.580 75 D N 0.289 120.837 120.400 0.248 0.000 2.297 75 D HA -0.110 4.646 4.640 0.194 0.000 0.233 75 D C 1.594 177.927 176.300 0.055 0.000 1.056 75 D CA 3.356 57.446 54.000 0.150 0.000 0.938 75 D CB 0.201 41.054 40.800 0.088 0.000 1.048 75 D HN 0.352 9.146 8.370 0.215 -0.295 0.442 76 E N -0.040 120.170 120.200 0.016 0.000 2.208 76 E HA -0.502 3.771 4.350 -0.129 0.000 0.202 76 E C 1.698 178.245 176.600 -0.089 0.000 1.014 76 E CA 2.814 59.178 56.400 -0.061 0.000 0.819 76 E CB -0.787 28.888 29.700 -0.042 0.000 0.735 76 E HN -0.391 8.175 8.360 0.035 -0.185 0.469 77 F N 1.076 120.932 119.950 -0.158 0.000 2.000 77 F HA -0.478 3.862 4.527 -0.312 0.000 0.296 77 F C 1.291 176.886 175.800 -0.342 0.000 1.159 77 F CA 3.489 61.317 58.000 -0.286 0.000 1.183 77 F CB -0.014 38.792 39.000 -0.323 0.000 0.959 77 F HN -0.892 7.487 8.300 0.177 0.028 0.490 78 L N -2.538 118.485 121.223 -0.332 0.000 2.064 78 L HA -0.537 3.255 4.340 -0.912 0.000 0.216 78 L C 2.228 178.843 176.870 -0.425 0.000 1.077 78 L CA 3.375 57.919 54.840 -0.493 0.000 0.766 78 L CB -0.160 41.822 42.059 -0.130 0.000 0.890 78 L HN -0.531 7.833 8.230 0.225 0.000 0.435 79 V N -1.516 118.233 119.914 -0.276 0.000 2.233 79 V HA -0.650 3.407 4.120 -0.106 0.000 0.247 79 V C 1.830 177.788 176.094 -0.227 0.000 1.050 79 V CA 4.210 66.368 62.300 -0.237 0.000 1.010 79 V CB -0.441 31.158 31.823 -0.373 0.000 0.637 79 V HN -0.473 7.583 8.190 -0.213 0.006 0.444 80 M N -1.943 117.473 119.600 -0.307 0.000 2.255 80 M HA -0.493 3.882 4.480 -0.175 0.000 0.259 80 M C 1.562 177.700 176.300 -0.270 0.000 1.071 80 M CA 3.447 58.586 55.300 -0.268 0.000 1.074 80 M CB -0.264 32.146 32.600 -0.317 0.000 1.384 80 M HN 0.209 8.302 8.290 -0.329 0.000 0.415 81 M N -2.644 116.717 119.600 -0.399 0.000 2.236 81 M HA -0.192 4.140 4.480 -0.247 0.000 0.266 81 M C 1.243 177.469 176.300 -0.125 0.000 1.070 81 M CA 3.741 58.855 55.300 -0.311 0.000 1.137 81 M CB 0.051 32.342 32.600 -0.515 0.000 1.378 81 M HN -0.525 7.282 8.290 -0.533 0.163 0.426 82 V N -1.251 118.615 119.914 -0.080 0.000 3.129 82 V HA -0.295 3.828 4.120 0.006 0.000 0.259 82 V C 2.338 178.475 176.094 0.072 0.000 1.116 82 V CA 1.792 64.107 62.300 0.025 0.000 1.127 82 V CB -1.331 30.551 31.823 0.098 0.000 0.742 82 V HN -0.074 7.928 8.190 -0.131 0.109 0.474 83 R N -0.096 120.467 120.500 0.105 0.000 2.073 83 R HA -0.218 4.241 4.340 0.199 0.000 0.229 83 R C 1.163 177.481 176.300 0.030 0.000 1.120 83 R CA 3.200 59.378 56.100 0.129 0.000 0.967 83 R CB 0.036 30.398 30.300 0.103 0.000 0.862 83 R HN 0.173 8.315 8.270 0.037 0.151 0.436 84 C N -2.581 116.716 119.300 -0.005 0.000 2.602 84 C HA -0.177 4.398 4.460 -0.009 -0.121 0.282 84 C C 2.009 176.993 174.990 -0.010 0.000 1.313 84 C CA 2.298 61.308 59.018 -0.013 0.000 1.699 84 C CB 1.740 29.464 27.740 -0.027 0.000 2.124 84 C HN -0.630 7.586 8.230 -0.024 0.000 0.509 85 M N -0.973 118.622 119.600 -0.007 0.000 2.113 85 M HA -0.384 4.099 4.480 0.005 0.000 0.255 85 M C 1.033 177.330 176.300 -0.005 0.000 1.073 85 M CA 3.905 59.206 55.300 0.003 0.000 1.091 85 M CB -0.177 32.435 32.600 0.021 0.000 1.309 85 M HN -0.662 7.620 8.290 -0.013 0.000 0.407 86 K N -4.040 116.352 120.400 -0.014 0.000 2.577 86 K HA 0.051 4.356 4.320 -0.026 0.000 0.210 86 K C -0.850 175.726 176.600 -0.041 0.000 1.048 86 K CA -0.148 56.119 56.287 -0.033 0.000 1.188 86 K CB 0.309 32.775 32.500 -0.056 0.000 0.910 86 K HN -0.700 7.547 8.250 -0.010 -0.003 0.483 87 D N -0.893 119.493 120.400 -0.024 0.000 3.471 87 D HA 0.020 4.647 4.640 -0.023 0.000 0.154 87 D C -1.853 174.441 176.300 -0.011 0.000 1.114 87 D CA 0.635 54.623 54.000 -0.021 0.000 1.772 87 D CB 0.975 41.758 40.800 -0.028 0.000 0.836 87 D HN 0.296 8.442 8.370 -0.017 0.215 0.846 88 D N -2.270 118.123 120.400 -0.010 0.000 2.388 88 D HA 0.147 4.782 4.640 -0.009 0.000 0.254 88 D C -1.363 174.933 176.300 -0.008 0.000 1.111 88 D CA -0.955 53.040 54.000 -0.009 0.000 0.993 88 D CB 1.743 42.538 40.800 -0.008 0.000 1.118 88 D HN -0.578 7.785 8.370 -0.012 0.000 0.502 89 S N 0.000 115.696 115.700 -0.007 0.000 2.498 89 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 89 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 89 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 89 S HN 0.000 8.305 8.310 -0.008 0.000 0.517