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 1aqa_1_A DATA FIRST_RESID 5 DATA SEQUENCE KYYTLEEIQK HKDSKSTWVI LHHKVYDLTK FLEEHPGGEE VLREQAGGDA DATA SEQUENCE TENFEDVGHS TDARELSKTY IIGELHPDDR SKIA 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 5 K HA 0.000 3.852 4.320 -0.781 0.000 0.191 5 K C 0.000 176.295 176.600 -0.508 0.000 0.988 5 K CA 0.000 55.960 56.287 -0.545 0.000 0.838 5 K CB 0.000 32.243 32.500 -0.428 0.000 1.064 6 Y N 1.680 121.811 120.300 -0.281 0.000 2.354 6 Y HA 0.207 4.710 4.550 -0.077 0.000 0.322 6 Y C -1.237 174.437 175.900 -0.378 0.000 1.253 6 Y CA -0.984 57.001 58.100 -0.192 0.000 1.272 6 Y CB 0.653 39.053 38.460 -0.099 0.000 1.255 6 Y HN 0.217 8.020 8.280 -0.795 0.000 0.500 7 Y N -1.500 118.970 120.300 0.284 0.000 2.562 7 Y HA 0.257 4.943 4.550 0.226 0.000 0.345 7 Y C -0.726 175.301 175.900 0.211 0.000 1.045 7 Y CA -1.060 57.182 58.100 0.238 0.000 1.028 7 Y CB 4.172 42.792 38.460 0.266 0.000 1.297 7 Y HN -0.160 8.317 8.280 0.371 0.025 0.463 8 T N -0.174 114.569 114.554 0.316 0.000 2.928 8 T HA 0.416 5.021 4.350 0.167 -0.155 0.284 8 T C 1.065 175.828 174.700 0.105 0.000 1.008 8 T CA -2.086 60.108 62.100 0.157 0.000 1.057 8 T CB 1.991 70.886 68.868 0.045 0.000 1.018 8 T HN 0.093 8.532 8.240 0.332 0.000 0.493 9 L N 2.907 124.164 121.223 0.056 0.000 2.089 9 L HA -0.440 3.924 4.340 0.039 0.000 0.213 9 L C 1.054 177.908 176.870 -0.027 0.000 1.079 9 L CA 4.229 59.081 54.840 0.020 0.000 0.758 9 L CB -0.077 41.987 42.059 0.008 0.000 0.891 9 L HN 0.853 9.563 8.230 0.058 -0.446 0.433 10 E N -1.779 118.397 120.200 -0.041 0.000 2.021 10 E HA -0.519 3.787 4.350 -0.073 0.000 0.200 10 E C 1.871 178.380 176.600 -0.153 0.000 1.015 10 E CA 3.616 59.971 56.400 -0.076 0.000 0.824 10 E CB -0.414 29.250 29.700 -0.061 0.000 0.762 10 E HN 0.257 8.580 8.360 -0.027 0.021 0.454 11 E N -1.289 118.807 120.200 -0.173 0.000 2.077 11 E HA -0.263 3.783 4.350 -0.506 0.000 0.193 11 E C 2.531 178.728 176.600 -0.671 0.000 0.989 11 E CA 2.845 58.985 56.400 -0.434 0.000 0.800 11 E CB -0.395 29.157 29.700 -0.246 0.000 0.746 11 E HN -0.755 7.564 8.360 -0.069 0.000 0.452 12 I N -0.678 119.729 120.570 -0.272 0.000 2.069 12 I HA -0.505 3.611 4.170 -0.090 0.000 0.237 12 I C 2.527 178.540 176.117 -0.175 0.000 1.053 12 I CA 3.875 65.095 61.300 -0.133 0.000 1.311 12 I CB -0.746 37.276 38.000 0.038 0.000 1.030 12 I HN -0.187 7.961 8.210 -0.103 0.000 0.398 13 Q N -0.648 119.074 119.800 -0.129 0.000 2.112 13 Q HA -0.313 4.170 4.340 -0.059 -0.178 0.206 13 Q C 2.320 178.247 176.000 -0.122 0.000 0.987 13 Q CA 2.769 58.514 55.803 -0.096 0.000 0.858 13 Q CB -0.105 28.590 28.738 -0.071 0.000 0.905 13 Q HN 0.214 8.312 8.270 -0.102 0.110 0.420 14 K N -3.181 117.100 120.400 -0.199 0.000 2.032 14 K HA -0.209 4.055 4.320 -0.092 0.000 0.209 14 K C 1.348 177.908 176.600 -0.068 0.000 1.048 14 K CA 2.420 58.617 56.287 -0.150 0.000 0.927 14 K CB 0.216 32.594 32.500 -0.203 0.000 0.712 14 K HN -0.446 7.645 8.250 -0.265 0.000 0.441 15 H N -0.289 118.573 119.070 -0.346 0.000 2.966 15 H HA 0.059 4.423 4.556 -0.424 -0.062 0.217 15 H C -0.149 175.033 175.328 -0.243 0.000 1.906 15 H CA -0.966 54.802 56.048 -0.468 0.000 1.351 15 H CB -2.105 27.012 29.762 -1.075 0.000 1.722 15 H HN -0.347 7.580 8.280 -0.420 0.101 0.562 16 K N 0.024 120.401 120.400 -0.039 0.000 2.029 16 K HA -0.107 4.108 4.320 0.003 0.107 0.205 16 K C -0.896 175.698 176.600 -0.011 0.000 1.042 16 K CA 3.118 59.396 56.287 -0.015 0.000 0.949 16 K CB 1.377 33.866 32.500 -0.018 0.000 0.740 16 K HN -0.000 8.179 8.250 -0.046 0.043 0.442 17 D N -5.152 115.229 120.400 -0.032 0.000 2.706 17 D HA 0.072 4.706 4.640 -0.010 0.000 0.225 17 D C -0.803 175.473 176.300 -0.040 0.000 1.241 17 D CA -0.807 53.179 54.000 -0.023 0.000 0.784 17 D CB 2.735 43.529 40.800 -0.010 0.000 1.521 17 D HN -0.382 7.962 8.370 -0.044 0.000 0.461 18 S N 4.475 120.156 115.700 -0.033 0.000 3.715 18 S HA -0.346 4.109 4.470 -0.026 0.000 0.677 18 S C 0.010 174.574 174.600 -0.061 0.000 0.537 18 S CA 1.019 59.197 58.200 -0.037 0.000 1.443 18 S CB -0.077 63.103 63.200 -0.035 0.000 0.888 18 S HN 0.141 8.439 8.310 -0.020 0.000 1.014 19 K N -0.486 119.884 120.400 -0.050 0.000 3.587 19 K HA -0.294 4.006 4.320 -0.034 0.000 0.294 19 K C -2.573 173.964 176.600 -0.106 0.000 1.279 19 K CA 1.703 57.954 56.287 -0.061 0.000 1.004 19 K CB -0.316 32.145 32.500 -0.066 0.000 1.276 19 K HN 0.182 8.415 8.250 -0.029 0.000 0.459 20 S N -2.260 113.346 115.700 -0.156 0.000 2.536 20 S HA 0.128 4.508 4.470 -0.150 0.000 0.246 20 S C -1.995 172.489 174.600 -0.193 0.000 1.077 20 S CA 0.058 58.072 58.200 -0.312 0.000 1.091 20 S CB 1.465 64.184 63.200 -0.801 0.000 1.148 20 S HN -0.484 7.645 8.310 -0.122 0.108 0.447 21 T N 7.044 121.637 114.554 0.064 0.000 3.209 21 T HA 0.280 4.841 4.350 0.047 -0.183 0.366 21 T C -1.581 173.307 174.700 0.312 0.000 1.293 21 T CA -0.097 62.073 62.100 0.117 0.000 1.417 21 T CB 0.280 69.197 68.868 0.082 0.000 1.013 21 T HN 0.043 8.429 8.240 0.244 0.000 0.572 22 W N 5.025 126.318 121.300 -0.012 0.000 2.509 22 W HA 0.730 5.526 4.660 -0.048 -0.164 0.351 22 W C -1.371 175.112 176.519 -0.059 0.000 1.107 22 W CA -2.831 54.490 57.345 -0.040 0.000 1.264 22 W CB 2.321 31.754 29.460 -0.045 0.000 1.312 22 W HN 1.017 9.228 8.180 0.226 0.105 0.608 23 V N -5.950 114.020 119.914 0.094 0.000 2.808 23 V HA 0.562 4.684 4.120 0.003 0.000 0.308 23 V C -1.869 174.127 176.094 -0.163 0.000 1.099 23 V CA -2.088 60.188 62.300 -0.039 0.000 0.920 23 V CB 2.962 34.733 31.823 -0.086 0.000 1.014 23 V HN 0.668 8.876 8.190 0.030 0.000 0.425 24 I N 4.463 124.951 120.570 -0.137 0.000 2.269 24 I HA 0.014 4.167 4.170 -0.219 -0.114 0.293 24 I C -1.050 174.903 176.117 -0.273 0.000 1.106 24 I CA -0.183 61.004 61.300 -0.188 0.000 1.248 24 I CB -0.828 37.113 38.000 -0.098 0.000 1.444 24 I HN 0.425 8.586 8.210 -0.081 0.000 0.497 25 L N 7.820 128.767 121.223 -0.460 0.000 2.277 25 L HA 0.114 4.377 4.340 -0.257 -0.076 0.284 25 L C -0.973 175.811 176.870 -0.143 0.000 1.028 25 L CA -1.049 53.534 54.840 -0.428 0.000 0.835 25 L CB -0.620 40.937 42.059 -0.836 0.000 1.215 25 L HN 0.543 8.289 8.230 -0.652 0.092 0.425 26 H N 4.778 123.789 119.070 -0.099 0.000 2.756 26 H HA -0.333 4.208 4.556 -0.025 0.000 0.315 26 H C -0.880 174.478 175.328 0.050 0.000 1.210 26 H CA 1.192 57.246 56.048 0.011 0.000 1.150 26 H CB -1.900 27.951 29.762 0.148 0.000 1.463 26 H HN 0.683 8.952 8.280 -0.019 0.000 0.427 27 H N -5.948 113.097 119.070 -0.041 0.000 2.680 27 H HA -0.384 4.149 4.556 -0.037 0.000 0.328 27 H C -1.758 173.568 175.328 -0.004 0.000 1.139 27 H CA 1.488 57.518 56.048 -0.030 0.000 1.124 27 H CB -1.856 27.884 29.762 -0.037 0.000 1.584 27 H HN -0.522 7.551 8.280 -0.345 0.000 0.410 28 K N -2.471 117.914 120.400 -0.025 0.000 2.582 28 K HA 0.234 4.709 4.320 0.018 -0.144 0.259 28 K C -1.835 174.527 176.600 -0.396 0.000 0.973 28 K CA -0.407 55.819 56.287 -0.102 0.000 0.880 28 K CB 3.456 35.965 32.500 0.014 0.000 1.310 28 K HN -0.424 7.750 8.250 -0.127 0.000 0.443 29 V N 6.143 125.936 119.914 -0.203 0.000 2.432 29 V HA 0.473 4.629 4.120 -0.314 -0.225 0.271 29 V C -0.626 175.323 176.094 -0.242 0.000 1.046 29 V CA -0.931 61.218 62.300 -0.252 0.000 0.945 29 V CB -0.125 31.634 31.823 -0.106 0.000 0.992 29 V HN 0.812 8.844 8.190 -0.035 0.137 0.471 30 Y N 5.978 126.166 120.300 -0.187 0.000 2.352 30 Y HA 0.262 4.673 4.550 -0.232 0.000 0.339 30 Y C -1.501 174.182 175.900 -0.361 0.000 0.992 30 Y CA -3.211 54.751 58.100 -0.231 0.000 1.100 30 Y CB 1.599 39.989 38.460 -0.117 0.000 1.192 30 Y HN -0.065 7.979 8.280 -0.393 0.000 0.458 31 D N 0.675 120.834 120.400 -0.402 0.000 2.382 31 D HA -0.208 4.343 4.640 -0.148 0.000 0.245 31 D C 0.124 176.331 176.300 -0.155 0.000 1.120 31 D CA 0.518 54.334 54.000 -0.306 0.000 0.890 31 D CB 0.542 41.150 40.800 -0.319 0.000 1.201 31 D HN 0.279 8.451 8.370 -0.329 0.000 0.433 32 L N -3.881 117.343 121.223 0.002 0.000 3.393 32 L HA 0.433 4.681 4.340 -0.152 0.000 0.319 32 L C 0.386 177.301 176.870 0.075 0.000 1.309 32 L CA -1.197 53.638 54.840 -0.009 0.000 0.962 32 L CB -0.291 41.802 42.059 0.057 0.000 1.391 32 L HN 0.752 8.954 8.230 0.139 0.112 0.607 33 T N 3.285 117.882 114.554 0.071 0.000 4.678 33 T HA -0.233 4.150 4.350 0.055 0.000 0.230 33 T C -0.425 174.295 174.700 0.033 0.000 0.757 33 T CA 1.669 63.803 62.100 0.056 0.000 0.966 33 T CB -2.109 66.794 68.868 0.058 0.000 1.424 33 T HN 0.005 8.415 8.240 0.088 -0.117 0.886 34 K N 2.499 122.930 120.400 0.052 0.000 2.963 34 K HA -0.111 4.225 4.320 0.027 0.000 0.194 34 K C -0.351 176.292 176.600 0.071 0.000 2.210 34 K CA 1.581 57.897 56.287 0.049 0.000 1.462 34 K CB 0.017 32.543 32.500 0.043 0.000 2.492 34 K HN 0.119 8.338 8.250 0.081 0.081 0.563 35 F N 2.298 122.241 119.950 -0.012 0.000 2.307 35 F HA -0.215 4.343 4.527 0.052 0.000 0.301 35 F C 1.142 176.976 175.800 0.058 0.000 1.076 35 F CA 2.137 60.154 58.000 0.030 0.000 1.383 35 F CB -0.043 38.967 39.000 0.016 0.000 1.055 35 F HN -0.062 8.374 8.300 0.226 0.000 0.526 36 L N -0.660 120.535 121.223 -0.046 0.000 2.082 36 L HA -0.642 3.659 4.340 -0.065 0.000 0.223 36 L C 1.612 178.408 176.870 -0.123 0.000 1.086 36 L CA 3.472 58.269 54.840 -0.072 0.000 0.793 36 L CB -0.675 41.380 42.059 -0.007 0.000 0.896 36 L HN -0.520 7.728 8.230 0.077 0.028 0.441 37 E N -4.689 115.445 120.200 -0.109 0.000 2.274 37 E HA -0.279 4.033 4.350 -0.063 0.000 0.194 37 E C 0.674 177.191 176.600 -0.138 0.000 0.996 37 E CA 1.967 58.313 56.400 -0.089 0.000 0.840 37 E CB 0.213 29.884 29.700 -0.047 0.000 0.772 37 E HN -0.334 7.863 8.360 -0.079 0.116 0.491 38 E N -2.964 117.070 120.200 -0.276 0.000 2.206 38 E HA -0.032 4.233 4.350 -0.143 0.000 0.195 38 E C 0.140 176.506 176.600 -0.390 0.000 0.935 38 E CA 0.294 56.514 56.400 -0.299 0.000 0.875 38 E CB 1.436 30.970 29.700 -0.277 0.000 0.841 38 E HN -0.343 7.586 8.360 -0.375 0.207 0.477 39 H N 2.227 120.770 119.070 -0.878 0.000 3.064 39 H HA -0.043 4.258 4.556 -0.424 0.000 0.329 39 H C 0.730 175.958 175.328 -0.166 0.000 1.020 39 H CA -0.094 55.632 56.048 -0.537 0.000 1.402 39 H CB 1.055 30.563 29.762 -0.423 0.000 1.379 39 H HN -0.095 7.579 8.280 -1.009 0.000 0.594 40 P HA -0.094 4.239 4.420 -0.146 0.000 0.222 40 P C 0.158 177.321 177.300 -0.229 0.000 1.147 40 P CA 1.349 64.297 63.100 -0.254 0.000 0.790 40 P CB 0.166 31.745 31.700 -0.201 0.000 0.780 41 G N -2.943 105.641 108.800 -0.360 0.000 3.141 41 G HA2 0.067 4.016 3.960 -0.018 0.000 0.218 41 G HA3 0.067 4.073 3.960 0.078 0.000 0.218 41 G C -0.369 174.635 174.900 0.174 0.000 1.170 41 G CA -1.187 43.913 45.100 0.000 0.000 0.769 41 G HN -0.495 7.126 8.290 -1.071 0.026 0.546 42 G N 0.762 109.640 108.800 0.129 0.000 2.633 42 G HA2 -0.427 3.693 3.960 0.011 0.000 0.263 42 G HA3 -0.427 3.556 3.960 0.038 0.000 0.263 42 G C -0.394 174.563 174.900 0.095 0.000 1.310 42 G CA 0.090 45.233 45.100 0.072 0.000 0.914 42 G HN -0.295 7.817 8.290 0.031 0.197 0.569 43 E N 0.013 120.234 120.200 0.036 0.000 2.028 43 E HA -0.500 3.856 4.350 0.010 0.000 0.191 43 E C 2.018 178.642 176.600 0.040 0.000 0.988 43 E CA 2.462 58.876 56.400 0.023 0.000 0.799 43 E CB -0.290 29.415 29.700 0.009 0.000 0.755 43 E HN 0.331 8.703 8.360 0.019 0.000 0.447 44 E N -0.395 119.832 120.200 0.044 0.000 2.164 44 E HA -0.410 3.959 4.350 0.032 0.000 0.233 44 E C 2.276 178.907 176.600 0.051 0.000 1.073 44 E CA 2.780 59.206 56.400 0.043 0.000 0.941 44 E CB -0.575 29.151 29.700 0.044 0.000 0.820 44 E HN 0.267 8.650 8.360 0.039 0.000 0.486 45 V N -4.589 115.370 119.914 0.075 0.000 2.392 45 V HA -0.233 4.135 4.120 0.073 -0.205 0.249 45 V C 1.445 177.576 176.094 0.063 0.000 1.059 45 V CA 2.867 65.217 62.300 0.083 0.000 1.051 45 V CB -0.642 31.262 31.823 0.136 0.000 0.658 45 V HN -0.200 8.048 8.190 0.096 0.000 0.455 46 L N -1.641 119.603 121.223 0.036 0.000 1.988 46 L HA -0.295 4.070 4.340 0.041 0.000 0.207 46 L C 2.622 179.516 176.870 0.040 0.000 1.071 46 L CA 2.563 57.422 54.840 0.030 0.000 0.744 46 L CB -0.576 41.493 42.059 0.018 0.000 0.893 46 L HN -0.315 7.810 8.230 0.036 0.126 0.433 47 R N 0.310 120.831 120.500 0.034 0.000 2.094 47 R HA -0.379 3.978 4.340 0.029 0.000 0.239 47 R C 2.905 179.221 176.300 0.027 0.000 1.137 47 R CA 3.274 59.391 56.100 0.028 0.000 0.943 47 R CB 0.067 30.380 30.300 0.021 0.000 0.850 47 R HN 0.393 8.570 8.270 0.032 0.112 0.433 48 E N -3.757 116.461 120.200 0.030 0.000 2.333 48 E HA -0.215 4.147 4.350 0.020 0.000 0.198 48 E C 1.017 177.634 176.600 0.029 0.000 1.007 48 E CA 2.230 58.646 56.400 0.027 0.000 0.845 48 E CB -0.416 29.302 29.700 0.029 0.000 0.766 48 E HN 0.081 8.461 8.360 0.034 0.000 0.507 49 Q N -1.667 118.155 119.800 0.036 0.000 2.217 49 Q HA 0.134 4.492 4.340 0.030 0.000 0.217 49 Q C -1.233 174.785 176.000 0.030 0.000 0.844 49 Q CA -1.032 54.793 55.803 0.037 0.000 0.957 49 Q CB 1.257 30.028 28.738 0.054 0.000 1.127 49 Q HN -0.287 7.824 8.270 0.040 0.183 0.503 50 A N -1.252 121.587 122.820 0.032 0.000 2.351 50 A HA 0.117 4.578 4.320 0.049 -0.112 0.257 50 A C 0.851 178.452 177.584 0.028 0.000 1.087 50 A CA -0.108 51.953 52.037 0.039 0.000 0.798 50 A CB 0.275 19.301 19.000 0.044 0.000 1.033 50 A HN -0.526 7.452 8.150 0.030 0.189 0.488 51 G N 1.211 110.036 108.800 0.042 0.000 2.390 51 G HA2 -0.459 3.533 3.960 0.043 0.000 0.299 51 G HA3 -0.459 3.566 3.960 -0.016 -0.074 0.299 51 G C -0.850 174.055 174.900 0.008 0.000 1.002 51 G CA 0.915 46.025 45.100 0.017 0.000 0.979 51 G HN 0.600 8.829 8.290 0.081 0.109 0.513 52 G N -2.752 106.056 108.800 0.014 0.000 2.695 52 G HA2 0.209 4.169 3.960 0.001 0.000 0.290 52 G HA3 0.209 4.240 3.960 0.007 -0.067 0.290 52 G C -2.348 172.546 174.900 -0.010 0.000 1.410 52 G CA -0.949 44.153 45.100 0.004 0.000 0.844 52 G HN -0.886 7.410 8.290 0.022 0.007 0.478 53 D N -1.264 119.127 120.400 -0.015 0.000 2.885 53 D HA -0.156 4.444 4.640 -0.067 0.000 0.234 53 D C -0.150 176.135 176.300 -0.025 0.000 1.129 53 D CA -0.632 53.344 54.000 -0.039 0.000 0.991 53 D CB -2.485 38.293 40.800 -0.036 0.000 1.137 53 D HN 0.271 8.637 8.370 -0.006 0.000 0.459 54 A N 0.268 123.075 122.820 -0.022 0.000 2.121 54 A HA -0.292 4.061 4.320 0.055 0.000 0.218 54 A C 1.390 179.023 177.584 0.081 0.000 1.154 54 A CA 2.361 54.413 52.037 0.025 0.000 0.679 54 A CB -0.397 18.605 19.000 0.003 0.000 0.795 54 A HN 0.220 8.254 8.150 -0.039 0.092 0.458 55 T N 1.479 116.046 114.554 0.021 0.000 2.654 55 T HA -0.653 3.856 4.350 0.171 -0.055 0.251 55 T C 1.802 176.661 174.700 0.265 0.000 1.163 55 T CA 5.743 67.913 62.100 0.116 0.000 1.136 55 T CB -0.553 68.281 68.868 -0.057 0.000 0.839 55 T HN 0.378 8.543 8.240 -0.067 0.035 0.466 56 E N -0.461 119.827 120.200 0.147 0.000 2.014 56 E HA -0.269 4.162 4.350 0.135 0.000 0.190 56 E C 2.089 178.783 176.600 0.158 0.000 0.980 56 E CA 2.840 59.318 56.400 0.130 0.000 0.807 56 E CB -0.424 29.316 29.700 0.067 0.000 0.770 56 E HN -0.719 7.676 8.360 0.078 0.012 0.451 57 N N -1.978 116.810 118.700 0.147 0.000 2.519 57 N HA -0.180 4.622 4.740 0.103 0.000 0.186 57 N C 1.303 176.957 175.510 0.240 0.000 1.062 57 N CA 1.958 55.094 53.050 0.144 0.000 0.910 57 N CB -0.140 38.411 38.487 0.106 0.000 0.958 57 N HN -0.021 8.431 8.380 0.119 0.000 0.445 58 F N 1.540 121.571 119.950 0.135 0.000 2.025 58 F HA -0.101 4.635 4.527 0.347 0.000 0.291 58 F C 1.136 177.125 175.800 0.316 0.000 1.150 58 F CA 2.913 61.066 58.000 0.253 0.000 1.166 58 F CB 0.519 39.631 39.000 0.186 0.000 0.995 58 F HN 0.351 8.842 8.300 0.402 0.050 0.474 59 E N -0.970 119.252 120.200 0.037 0.000 2.285 59 E HA -0.256 3.743 4.350 -0.583 0.000 0.194 59 E C 1.994 178.553 176.600 -0.070 0.000 0.997 59 E CA 1.825 58.060 56.400 -0.274 0.000 0.845 59 E CB -0.301 29.256 29.700 -0.238 0.000 0.782 59 E HN -0.019 8.551 8.360 0.350 0.000 0.491 60 D N -0.209 120.201 120.400 0.016 0.000 2.363 60 D HA -0.112 4.528 4.640 -0.001 0.000 0.226 60 D C 1.058 177.346 176.300 -0.019 0.000 1.020 60 D CA 1.670 55.675 54.000 0.009 0.000 0.892 60 D CB 0.200 41.021 40.800 0.034 0.000 0.900 60 D HN 0.097 8.490 8.370 0.073 0.021 0.531 61 V N -0.068 119.814 119.914 -0.053 0.000 3.592 61 V HA -0.034 4.049 4.120 -0.061 0.000 0.272 61 V C 0.575 176.577 176.094 -0.154 0.000 1.228 61 V CA 0.117 62.346 62.300 -0.118 0.000 1.173 61 V CB -0.130 31.581 31.823 -0.188 0.000 0.873 61 V HN -0.573 7.418 8.190 -0.039 0.175 0.476 62 G N -0.139 108.600 108.800 -0.101 0.000 2.198 62 G HA2 -0.440 3.495 3.960 -0.043 0.000 0.257 62 G HA3 -0.440 3.483 3.960 -0.063 0.000 0.257 62 G C -0.806 174.053 174.900 -0.067 0.000 1.042 62 G CA 0.156 45.214 45.100 -0.071 0.000 0.791 62 G HN -0.270 7.861 8.290 -0.072 0.116 0.502 63 H N -0.058 118.965 119.070 -0.079 0.000 2.848 63 H HA -0.114 4.430 4.556 -0.021 0.000 0.341 63 H C 0.016 175.296 175.328 -0.080 0.000 1.060 63 H CA 0.058 56.055 56.048 -0.085 0.000 1.444 63 H CB 0.667 30.304 29.762 -0.208 0.000 1.446 63 H HN -0.247 7.997 8.280 -0.059 0.000 0.583 64 S N 5.350 121.120 115.700 0.118 0.000 2.572 64 S HA 0.033 4.517 4.470 0.023 0.000 0.279 64 S C 1.268 175.872 174.600 0.007 0.000 1.341 64 S CA -0.192 58.035 58.200 0.045 0.000 1.043 64 S CB 1.101 64.329 63.200 0.046 0.000 0.887 64 S HN 0.220 8.636 8.310 0.176 0.000 0.516 65 T N 5.716 120.259 114.554 -0.018 0.000 2.714 65 T HA -0.439 3.874 4.350 -0.062 0.000 0.268 65 T C 0.956 175.630 174.700 -0.043 0.000 1.036 65 T CA 4.454 66.530 62.100 -0.040 0.000 1.148 65 T CB -0.355 68.494 68.868 -0.032 0.000 0.856 65 T HN 0.526 8.759 8.240 -0.012 0.000 0.462 66 D N 1.143 121.528 120.400 -0.025 0.000 2.154 66 D HA -0.386 4.232 4.640 -0.036 0.000 0.190 66 D C 1.936 178.212 176.300 -0.040 0.000 1.003 66 D CA 3.916 57.901 54.000 -0.025 0.000 0.849 66 D CB -1.079 39.722 40.800 0.000 0.000 0.942 66 D HN 0.143 8.490 8.370 -0.011 0.016 0.446 67 A N -2.816 119.984 122.820 -0.034 0.000 2.070 67 A HA -0.154 4.144 4.320 -0.037 0.000 0.220 67 A C 1.098 178.638 177.584 -0.073 0.000 1.159 67 A CA 2.346 54.337 52.037 -0.077 0.000 0.656 67 A CB -0.472 18.438 19.000 -0.149 0.000 0.800 67 A HN -0.122 7.907 8.150 -0.011 0.115 0.453 68 R N -2.404 118.050 120.500 -0.077 0.000 2.080 68 R HA -0.105 4.428 4.340 0.322 0.000 0.222 68 R C 1.839 178.143 176.300 0.006 0.000 1.107 68 R CA 2.485 58.608 56.100 0.039 0.000 0.980 68 R CB 0.382 30.642 30.300 -0.067 0.000 0.879 68 R HN -0.417 7.635 8.270 -0.096 0.160 0.439 69 E N 0.409 120.575 120.200 -0.058 0.000 2.047 69 E HA -0.260 4.046 4.350 -0.072 0.000 0.191 69 E C 2.635 179.139 176.600 -0.161 0.000 0.987 69 E CA 3.187 59.534 56.400 -0.088 0.000 0.799 69 E CB 0.138 29.792 29.700 -0.077 0.000 0.752 69 E HN 0.178 8.315 8.360 -0.058 0.188 0.449 70 L N -2.354 118.750 121.223 -0.199 0.000 2.187 70 L HA -0.171 3.960 4.340 -0.349 0.000 0.213 70 L C 1.877 178.423 176.870 -0.540 0.000 1.100 70 L CA 3.163 57.793 54.840 -0.351 0.000 0.765 70 L CB -1.722 40.143 42.059 -0.323 0.000 0.904 70 L HN -0.236 7.905 8.230 -0.147 0.000 0.437 71 S N 1.147 116.616 115.700 -0.386 0.000 2.370 71 S HA -0.293 3.736 4.470 -0.734 0.000 0.226 71 S C 1.511 175.608 174.600 -0.838 0.000 1.033 71 S CA 3.477 61.337 58.200 -0.567 0.000 1.011 71 S CB -0.373 62.805 63.200 -0.036 0.000 0.852 71 S HN -0.291 7.734 8.310 -0.202 0.164 0.457 72 K N -1.921 118.252 120.400 -0.378 0.000 2.546 72 K HA 0.096 4.302 4.320 -0.189 0.000 0.198 72 K C 1.131 177.558 176.600 -0.289 0.000 1.028 72 K CA 0.852 56.998 56.287 -0.235 0.000 1.150 72 K CB -1.478 30.986 32.500 -0.061 0.000 0.876 72 K HN -0.647 7.440 8.250 -0.251 0.012 0.508 73 T N -0.698 113.562 114.554 -0.491 0.000 2.976 73 T HA -0.129 4.055 4.350 -0.277 0.000 0.257 73 T C 0.593 175.085 174.700 -0.347 0.000 1.051 73 T CA 1.980 63.812 62.100 -0.447 0.000 1.141 73 T CB 0.510 69.028 68.868 -0.584 0.000 0.881 73 T HN 0.011 7.635 8.240 -0.692 0.201 0.461 74 Y N -0.732 119.372 120.300 -0.328 0.000 2.256 74 Y HA -0.072 4.374 4.550 -0.173 0.000 0.267 74 Y C 0.603 176.431 175.900 -0.120 0.000 1.069 74 Y CA 1.062 59.015 58.100 -0.244 0.000 1.070 74 Y CB 0.635 38.899 38.460 -0.326 0.000 1.020 74 Y HN -0.894 6.934 8.280 -0.754 0.000 0.476 75 I N -2.152 118.529 120.570 0.184 0.000 8.182 75 I HA -0.407 4.177 4.170 0.404 -0.171 0.126 75 I C 0.788 176.959 176.117 0.090 0.000 1.835 75 I CA 0.743 62.176 61.300 0.222 0.000 2.072 75 I CB -1.161 36.931 38.000 0.152 0.000 3.753 75 I HN -0.101 8.231 8.210 0.203 0.000 0.180 76 I N 3.336 123.922 120.570 0.026 0.000 3.228 76 I HA 0.310 4.473 4.170 -0.011 0.000 0.279 76 I C -0.242 175.926 176.117 0.085 0.000 1.221 76 I CA 0.104 61.382 61.300 -0.035 0.000 1.458 76 I CB 0.839 38.671 38.000 -0.281 0.000 1.105 76 I HN 0.650 8.884 8.210 0.040 0.000 0.445 77 G N -1.389 107.470 108.800 0.098 0.000 2.488 77 G HA2 0.178 4.240 3.960 0.016 0.000 0.301 77 G HA3 0.178 4.327 3.960 0.243 -0.043 0.301 77 G C -1.862 173.108 174.900 0.118 0.000 1.339 77 G CA 0.604 45.775 45.100 0.118 0.000 0.803 77 G HN -0.830 7.501 8.290 0.068 0.000 0.482 78 E N -0.933 119.357 120.200 0.150 0.000 2.118 78 E HA 0.114 4.550 4.350 0.143 0.000 0.203 78 E C -1.155 175.582 176.600 0.228 0.000 0.958 78 E CA 0.001 56.514 56.400 0.187 0.000 0.957 78 E CB 2.687 32.518 29.700 0.219 0.000 1.205 78 E HN 0.489 8.816 8.360 0.131 0.111 0.494 79 L N -5.755 115.642 121.223 0.290 0.000 3.085 79 L HA -0.053 4.671 4.340 0.330 -0.187 0.242 79 L C -1.814 175.150 176.870 0.156 0.000 0.985 79 L CA -0.153 54.846 54.840 0.264 0.000 1.052 79 L CB 2.529 44.718 42.059 0.218 0.000 1.495 79 L HN -0.605 7.868 8.230 0.404 0.000 0.409 80 H N 3.783 122.897 119.070 0.073 0.000 3.001 80 H HA 0.055 4.497 4.556 -0.189 0.000 0.334 80 H C -0.935 174.294 175.328 -0.165 0.000 1.034 80 H CA 0.361 56.360 56.048 -0.081 0.000 1.420 80 H CB 0.718 30.481 29.762 0.002 0.000 1.405 80 H HN 0.476 8.862 8.280 0.318 0.085 0.593 81 P HA 0.034 4.281 4.420 -0.288 0.000 0.231 81 P C -1.853 175.365 177.300 -0.137 0.000 1.756 81 P CA 0.634 63.476 63.100 -0.430 0.000 0.990 81 P CB -1.307 30.081 31.700 -0.519 0.000 1.973 82 D N 0.607 121.089 120.400 0.137 0.000 2.181 82 D HA -0.040 4.642 4.640 0.070 0.000 0.282 82 D C 0.733 177.097 176.300 0.106 0.000 1.244 82 D CA 1.260 55.353 54.000 0.155 0.000 1.190 82 D CB 1.431 42.368 40.800 0.229 0.000 1.845 82 D HN 0.218 8.578 8.370 0.118 0.081 0.485 83 D N 2.251 122.737 120.400 0.143 0.000 2.190 83 D HA -0.312 4.378 4.640 0.082 0.000 0.200 83 D C 2.173 178.550 176.300 0.129 0.000 0.992 83 D CA 3.363 57.431 54.000 0.113 0.000 0.854 83 D CB -0.202 40.676 40.800 0.129 0.000 0.936 83 D HN 0.069 8.578 8.370 0.232 0.000 0.462 84 R N -0.440 120.124 120.500 0.107 0.000 2.204 84 R HA -0.302 4.153 4.340 0.192 0.000 0.253 84 R C 1.697 178.067 176.300 0.117 0.000 1.172 84 R CA 2.437 58.577 56.100 0.067 0.000 0.994 84 R CB -0.058 30.165 30.300 -0.128 0.000 0.874 84 R HN -0.621 7.677 8.270 0.075 0.016 0.462 85 S N -4.918 110.828 115.700 0.077 0.000 2.578 85 S HA 0.079 4.593 4.470 0.072 0.000 0.231 85 S C 0.215 174.851 174.600 0.061 0.000 0.994 85 S CA -0.015 58.222 58.200 0.061 0.000 0.956 85 S CB 0.682 63.897 63.200 0.024 0.000 0.870 85 S HN -0.002 8.187 8.310 0.064 0.160 0.494 86 K N 1.076 121.517 120.400 0.069 0.000 2.067 86 K HA -0.070 4.269 4.320 0.031 0.000 0.203 86 K C 1.050 177.669 176.600 0.032 0.000 1.048 86 K CA 0.573 56.885 56.287 0.043 0.000 0.954 86 K CB 0.598 33.121 32.500 0.037 0.000 0.737 86 K HN -0.067 8.056 8.250 0.094 0.183 0.444 87 I N 0.253 120.844 120.570 0.034 0.000 2.691 87 I HA -0.354 3.785 4.170 -0.052 0.000 0.288 87 I C -1.251 174.860 176.117 -0.010 0.000 1.143 87 I CA 0.973 62.245 61.300 -0.046 0.000 1.364 87 I CB -1.920 35.932 38.000 -0.247 0.000 1.435 87 I HN -0.764 7.495 8.210 0.083 0.000 0.551 88 A N 0.000 122.816 122.820 -0.006 0.000 2.254 88 A HA 0.000 4.326 4.320 0.010 0.000 0.244 88 A CA 0.000 52.044 52.037 0.011 0.000 0.836 88 A CB 0.000 19.016 19.000 0.027 0.000 0.831 88 A HN 0.000 8.151 8.150 -0.012 -0.009 0.486