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 1kq8_1_A DATA FIRST_RESID 8 DATA SEQUENCE YIALITMAIR DSAGGRLTLA EINEYLMGKF PFFRGSYTGW RNSVRHNLSL DATA SEQUENCE NDCFVKVLRD PSRPWGKDNY WMLNP 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 8 Y HA 0.000 4.477 4.550 -0.122 0.000 0.000 8 Y C 0.000 175.889 175.900 -0.018 0.000 0.000 8 Y CA 0.000 58.067 58.100 -0.055 0.000 0.000 8 Y CB 0.000 38.455 38.460 -0.008 0.000 0.000 9 I N 0.991 121.664 120.570 0.172 0.000 2.133 9 I HA -0.557 3.682 4.170 0.116 0.000 0.238 9 I C 1.425 177.587 176.117 0.075 0.000 1.074 9 I CA 3.521 64.886 61.300 0.108 0.000 1.342 9 I CB -0.535 37.517 38.000 0.086 0.000 1.053 9 I HN -0.212 8.106 8.210 0.180 0.000 0.404 10 A N -0.065 122.796 122.820 0.068 0.000 1.883 10 A HA -0.210 4.140 4.320 0.051 0.000 0.217 10 A C 1.685 179.302 177.584 0.055 0.000 1.186 10 A CA 3.096 55.166 52.037 0.056 0.000 0.624 10 A CB -1.575 17.455 19.000 0.051 0.000 0.822 10 A HN 0.042 8.236 8.150 0.074 0.000 0.444 11 L N -3.360 117.893 121.223 0.051 0.000 2.042 11 L HA -0.267 4.119 4.340 0.078 0.000 0.210 11 L C 1.879 178.729 176.870 -0.033 0.000 1.076 11 L CA 2.358 57.209 54.840 0.017 0.000 0.749 11 L CB -0.945 41.108 42.059 -0.011 0.000 0.893 11 L HN -0.249 8.014 8.230 0.055 0.000 0.432 12 I N -0.401 120.156 120.570 -0.021 0.000 2.315 12 I HA -0.507 3.639 4.170 -0.040 0.000 0.248 12 I C 1.913 178.065 176.117 0.059 0.000 1.117 12 I CA 4.266 65.572 61.300 0.010 0.000 1.404 12 I CB -0.412 37.624 38.000 0.059 0.000 1.071 12 I HN 0.073 8.091 8.210 0.001 0.193 0.419 13 T N 3.224 117.815 114.554 0.062 0.000 2.652 13 T HA -0.369 4.033 4.350 0.087 0.000 0.267 13 T C 2.009 176.746 174.700 0.061 0.000 1.039 13 T CA 5.375 67.516 62.100 0.069 0.000 1.153 13 T CB -0.261 68.641 68.868 0.056 0.000 0.863 13 T HN 0.314 8.382 8.240 0.056 0.205 0.428 14 M N -1.330 118.300 119.600 0.050 0.000 2.296 14 M HA -0.092 4.400 4.480 0.019 0.000 0.265 14 M C 1.012 177.340 176.300 0.046 0.000 1.064 14 M CA 3.017 58.337 55.300 0.033 0.000 1.109 14 M CB -0.388 32.228 32.600 0.028 0.000 1.396 14 M HN -0.122 8.198 8.290 0.050 0.000 0.430 15 A N -0.263 122.623 122.820 0.111 0.000 1.854 15 A HA -0.150 4.417 4.320 0.412 0.000 0.214 15 A C 2.687 180.335 177.584 0.107 0.000 1.192 15 A CA 2.332 54.495 52.037 0.211 0.000 0.611 15 A CB 0.013 19.066 19.000 0.089 0.000 0.832 15 A HN -0.238 7.826 8.150 0.081 0.135 0.442 16 I N -1.698 118.922 120.570 0.083 0.000 2.394 16 I HA -0.338 3.860 4.170 0.047 0.000 0.251 16 I C 1.513 177.673 176.117 0.071 0.000 1.136 16 I CA 1.830 63.183 61.300 0.089 0.000 1.425 16 I CB -1.657 36.457 38.000 0.191 0.000 1.079 16 I HN 0.520 8.676 8.210 0.090 0.108 0.425 17 R N -1.083 119.451 120.500 0.056 0.000 2.261 17 R HA -0.374 3.996 4.340 0.049 0.000 0.236 17 R C 0.834 177.138 176.300 0.007 0.000 1.141 17 R CA 2.869 58.988 56.100 0.032 0.000 1.001 17 R CB -0.625 29.682 30.300 0.013 0.000 0.866 17 R HN -0.206 7.999 8.270 0.059 0.101 0.468 18 D N -1.608 118.789 120.400 -0.006 0.000 2.203 18 D HA -0.170 4.433 4.640 -0.063 0.000 0.199 18 D C 0.935 177.232 176.300 -0.004 0.000 0.997 18 D CA 2.240 56.222 54.000 -0.030 0.000 0.863 18 D CB 0.472 41.256 40.800 -0.026 0.000 0.928 18 D HN -0.669 7.533 8.370 0.008 0.173 0.458 19 S N -0.920 114.792 115.700 0.020 0.000 2.232 19 S HA -0.067 4.422 4.470 0.030 0.000 0.240 19 S C -0.512 174.109 174.600 0.035 0.000 1.224 19 S CA 0.051 58.271 58.200 0.034 0.000 1.019 19 S CB 2.244 65.475 63.200 0.052 0.000 1.039 19 S HN 0.011 8.214 8.310 0.029 0.124 0.439 20 A N -0.427 122.421 122.820 0.047 0.000 2.716 20 A HA 0.081 4.426 4.320 0.042 0.000 0.197 20 A C -0.833 176.782 177.584 0.053 0.000 1.118 20 A CA 0.369 52.431 52.037 0.043 0.000 1.293 20 A CB 0.662 19.679 19.000 0.030 0.000 1.198 20 A HN -0.121 8.062 8.150 0.055 0.000 0.506 21 G N -1.333 107.511 108.800 0.073 0.000 2.212 21 G HA2 -0.290 3.740 3.960 0.117 0.000 0.255 21 G HA3 -0.290 3.715 3.960 0.074 0.000 0.255 21 G C -0.701 174.240 174.900 0.069 0.000 1.062 21 G CA -0.053 45.098 45.100 0.085 0.000 0.815 21 G HN -0.326 8.014 8.290 0.083 0.000 0.497 22 G N -1.685 107.153 108.800 0.064 0.000 2.553 22 G HA2 0.176 4.134 3.960 0.039 0.000 0.190 22 G HA3 0.176 4.158 3.960 0.036 0.000 0.190 22 G C -2.547 172.379 174.900 0.043 0.000 1.217 22 G CA 0.414 45.541 45.100 0.045 0.000 0.654 22 G HN -0.037 8.295 8.290 0.069 0.000 0.727 23 R N -2.041 118.494 120.500 0.059 0.000 2.690 23 R HA 0.504 4.996 4.340 0.074 -0.107 0.269 23 R C -2.626 173.758 176.300 0.140 0.000 1.037 23 R CA -0.610 55.543 56.100 0.089 0.000 0.877 23 R CB 2.805 33.132 30.300 0.044 0.000 1.255 23 R HN -0.611 7.698 8.270 0.064 0.000 0.467 24 L N -3.521 117.818 121.223 0.193 0.000 2.838 24 L HA 0.588 4.997 4.340 0.115 0.000 0.266 24 L C -2.871 174.047 176.870 0.080 0.000 1.040 24 L CA -0.650 54.255 54.840 0.109 0.000 0.906 24 L CB 4.006 46.069 42.059 0.007 0.000 1.501 24 L HN 0.952 9.217 8.230 0.251 0.115 0.407 25 T N -1.458 113.032 114.554 -0.106 0.000 2.809 25 T HA 0.417 4.800 4.350 -0.161 -0.130 0.296 25 T C 0.763 175.291 174.700 -0.286 0.000 1.015 25 T CA -2.466 59.498 62.100 -0.226 0.000 0.954 25 T CB 1.949 70.602 68.868 -0.358 0.000 0.950 25 T HN 0.577 8.756 8.240 -0.102 0.000 0.450 26 L N 6.211 127.135 121.223 -0.498 0.000 2.265 26 L HA -0.236 3.792 4.340 -0.521 0.000 0.215 26 L C 1.387 178.094 176.870 -0.273 0.000 1.117 26 L CA 2.374 56.876 54.840 -0.564 0.000 0.782 26 L CB -1.615 39.828 42.059 -1.026 0.000 0.914 26 L HN 0.722 8.574 8.230 -0.629 0.000 0.441 27 A N -0.436 122.270 122.820 -0.190 0.000 1.877 27 A HA -0.358 3.915 4.320 -0.079 0.000 0.216 27 A C 2.184 179.722 177.584 -0.077 0.000 1.186 27 A CA 3.215 55.191 52.037 -0.101 0.000 0.620 27 A CB -0.666 18.289 19.000 -0.075 0.000 0.822 27 A HN -0.227 7.762 8.150 -0.203 0.039 0.443 28 E N -0.870 119.281 120.200 -0.082 0.000 2.107 28 E HA -0.247 4.246 4.350 0.002 -0.143 0.191 28 E C 2.451 179.074 176.600 0.037 0.000 0.982 28 E CA 2.895 59.285 56.400 -0.018 0.000 0.809 28 E CB 0.071 29.756 29.700 -0.025 0.000 0.756 28 E HN -0.673 7.532 8.360 -0.123 0.082 0.459 29 I N 0.177 120.734 120.570 -0.021 0.000 2.127 29 I HA -0.460 3.916 4.170 0.343 0.000 0.241 29 I C 1.801 177.710 176.117 -0.347 0.000 1.075 29 I CA 3.329 64.618 61.300 -0.018 0.000 1.334 29 I CB -0.228 37.709 38.000 -0.105 0.000 1.040 29 I HN 0.067 8.219 8.210 -0.097 0.000 0.405 30 N N -1.470 117.094 118.700 -0.227 0.000 2.309 30 N HA -0.281 4.316 4.740 -0.240 0.000 0.182 30 N C 2.246 177.674 175.510 -0.137 0.000 1.018 30 N CA 2.687 55.642 53.050 -0.159 0.000 0.876 30 N CB -0.567 37.922 38.487 0.003 0.000 0.972 30 N HN 0.292 8.451 8.380 -0.172 0.118 0.434 31 E N 1.646 121.793 120.200 -0.089 0.000 2.058 31 E HA -0.369 3.972 4.350 -0.015 0.000 0.194 31 E C 2.125 178.714 176.600 -0.018 0.000 0.997 31 E CA 3.289 59.674 56.400 -0.025 0.000 0.801 31 E CB -0.029 29.680 29.700 0.015 0.000 0.746 31 E HN -0.152 7.946 8.360 -0.076 0.216 0.450 32 Y N -2.236 118.023 120.300 -0.068 0.000 2.420 32 Y HA -0.166 4.343 4.550 -0.068 0.000 0.292 32 Y C 1.478 177.276 175.900 -0.170 0.000 1.119 32 Y CA 0.985 59.025 58.100 -0.100 0.000 1.229 32 Y CB -0.281 38.109 38.460 -0.118 0.000 1.026 32 Y HN -0.071 8.244 8.280 0.059 0.000 0.554 33 L N 0.750 121.307 121.223 -1.110 0.000 2.012 33 L HA -0.448 2.968 4.340 -1.540 0.000 0.210 33 L C 2.000 178.617 176.870 -0.422 0.000 1.073 33 L CA 3.370 57.549 54.840 -1.102 0.000 0.748 33 L CB -0.451 41.045 42.059 -0.938 0.000 0.891 33 L HN -0.066 7.411 8.230 -1.061 0.117 0.431 34 M N -3.606 115.945 119.600 -0.081 0.000 2.349 34 M HA -0.090 4.553 4.480 0.271 0.000 0.266 34 M C 1.773 178.123 176.300 0.083 0.000 1.076 34 M CA 3.429 58.812 55.300 0.139 0.000 1.126 34 M CB 0.459 33.173 32.600 0.190 0.000 1.392 34 M HN -0.162 8.075 8.290 -0.089 0.000 0.440 35 G N -4.087 104.732 108.800 0.032 0.000 2.744 35 G HA2 -0.190 3.800 3.960 0.051 0.000 0.211 35 G HA3 -0.190 3.802 3.960 0.054 0.000 0.211 35 G C -0.126 174.820 174.900 0.077 0.000 1.143 35 G CA 0.915 46.047 45.100 0.054 0.000 0.788 35 G HN -0.421 7.769 8.290 -0.011 0.093 0.534 36 K N 0.639 121.087 120.400 0.080 0.000 2.309 36 K HA 0.190 4.593 4.320 0.139 0.000 0.210 36 K C 0.343 177.133 176.600 0.316 0.000 1.114 36 K CA 0.396 56.775 56.287 0.152 0.000 0.912 36 K CB 1.903 34.483 32.500 0.134 0.000 1.198 36 K HN -0.542 7.531 8.250 0.006 0.180 0.471 37 F N 0.859 120.804 119.950 -0.008 0.000 2.438 37 F HA 0.321 4.852 4.527 0.007 0.000 0.360 37 F C -1.063 174.763 175.800 0.044 0.000 1.118 37 F CA -3.865 54.132 58.000 -0.005 0.000 1.164 37 F CB -1.291 37.628 39.000 -0.136 0.000 1.131 37 F HN 0.006 8.248 8.300 0.080 0.106 0.527 38 P HA -0.087 4.353 4.420 0.033 0.000 0.219 38 P C -0.088 177.211 177.300 -0.001 0.000 1.154 38 P CA 1.249 64.319 63.100 -0.050 0.000 0.826 38 P CB 0.595 32.133 31.700 -0.269 0.000 0.795 39 F N -4.855 115.178 119.950 0.139 0.000 2.202 39 F HA -0.320 4.290 4.527 0.139 0.000 0.301 39 F C 1.575 177.553 175.800 0.298 0.000 1.082 39 F CA 2.803 60.900 58.000 0.162 0.000 1.313 39 F CB -0.742 38.309 39.000 0.085 0.000 1.024 39 F HN -0.296 7.913 8.300 -0.151 0.000 0.495 40 F N -3.014 117.098 119.950 0.271 0.000 2.206 40 F HA -0.269 4.397 4.527 0.232 0.000 0.298 40 F C 1.687 177.684 175.800 0.328 0.000 1.090 40 F CA 2.857 60.994 58.000 0.229 0.000 1.323 40 F CB 0.086 39.115 39.000 0.048 0.000 1.028 40 F HN -0.030 8.601 8.300 0.570 0.012 0.492 41 R N -3.160 117.548 120.500 0.346 0.000 2.335 41 R HA -0.016 4.425 4.340 0.169 0.000 0.223 41 R C 0.187 176.568 176.300 0.135 0.000 0.940 41 R CA 0.197 56.412 56.100 0.193 0.000 1.086 41 R CB -0.225 30.161 30.300 0.144 0.000 1.073 41 R HN -0.698 7.678 8.270 0.344 0.100 0.504 42 G N -1.372 107.539 108.800 0.186 0.000 4.921 42 G HA2 0.295 4.321 3.960 0.111 0.000 0.248 42 G HA3 0.295 4.334 3.960 0.132 0.000 0.248 42 G C -1.104 173.928 174.900 0.220 0.000 1.026 42 G CA -0.380 44.814 45.100 0.157 0.000 0.825 42 G HN -0.534 7.705 8.290 0.265 0.210 0.538 43 S N 0.999 116.857 115.700 0.264 0.000 4.198 43 S HA 0.296 4.936 4.470 0.283 0.000 0.202 43 S C -1.558 173.295 174.600 0.423 0.000 1.124 43 S CA 0.758 59.183 58.200 0.375 0.000 1.050 43 S CB 2.516 66.062 63.200 0.577 0.000 1.401 43 S HN -0.163 8.281 8.310 0.224 0.000 0.589 44 Y N -0.163 120.187 120.300 0.083 0.000 2.252 44 Y HA 0.226 4.735 4.550 -0.070 0.000 0.318 44 Y C -1.480 174.230 175.900 -0.317 0.000 1.220 44 Y CA -1.177 56.893 58.100 -0.050 0.000 1.207 44 Y CB 0.722 39.187 38.460 0.008 0.000 1.244 44 Y HN -0.643 7.804 8.280 0.279 0.000 0.404 45 T N 1.967 116.200 114.554 -0.535 0.000 4.320 45 T HA -0.056 3.282 4.350 -1.687 0.000 0.221 45 T C -0.024 174.096 174.700 -0.967 0.000 0.896 45 T CA -0.632 60.876 62.100 -0.987 0.000 0.928 45 T CB -1.824 66.715 68.868 -0.550 0.000 1.369 45 T HN 0.009 8.086 8.240 -0.271 0.000 0.836 46 G N 1.531 109.703 108.800 -1.046 0.000 4.658 46 G HA2 0.271 3.940 3.960 -0.486 0.000 0.279 46 G HA3 0.271 4.110 3.960 -0.202 0.000 0.279 46 G C -0.591 174.115 174.900 -0.323 0.000 0.997 46 G CA 0.327 45.123 45.100 -0.507 0.000 0.765 46 G HN 0.213 7.581 8.290 -1.407 0.078 0.442 47 W N -2.578 118.529 121.300 -0.322 0.000 3.114 47 W HA 0.158 4.889 4.660 0.119 0.000 0.279 47 W C 0.215 176.725 176.519 -0.015 0.000 1.277 47 W CA -1.212 56.068 57.345 -0.110 0.000 1.630 47 W CB -0.156 29.157 29.460 -0.245 0.000 1.087 47 W HN -0.612 6.344 8.180 -2.040 0.000 0.637 48 R N 1.764 122.317 120.500 0.088 0.000 2.211 48 R HA -0.515 4.144 4.340 0.532 0.000 0.240 48 R C 1.273 177.683 176.300 0.183 0.000 1.144 48 R CA 3.612 59.828 56.100 0.193 0.000 0.992 48 R CB -0.750 29.487 30.300 -0.106 0.000 0.869 48 R HN -0.032 7.830 8.270 -0.618 0.037 0.462 49 N N -2.178 116.577 118.700 0.092 0.000 2.173 49 N HA -0.179 4.566 4.740 0.007 0.000 0.184 49 N C 2.034 177.539 175.510 -0.007 0.000 1.025 49 N CA 3.158 56.200 53.050 -0.014 0.000 0.852 49 N CB -0.608 37.818 38.487 -0.102 0.000 0.998 49 N HN -0.158 8.208 8.380 0.049 0.043 0.427 50 S N -0.085 115.702 115.700 0.146 0.000 2.406 50 S HA -0.192 4.369 4.470 0.150 0.000 0.228 50 S C 1.842 176.643 174.600 0.335 0.000 1.020 50 S CA 3.714 62.050 58.200 0.227 0.000 0.965 50 S CB -0.110 63.256 63.200 0.276 0.000 0.798 50 S HN -0.713 7.645 8.310 0.207 0.076 0.488 51 V N 2.343 122.494 119.914 0.395 0.000 2.244 51 V HA -0.534 3.802 4.120 0.361 0.000 0.244 51 V C 0.849 177.151 176.094 0.347 0.000 1.042 51 V CA 4.987 67.512 62.300 0.375 0.000 1.006 51 V CB 0.043 32.114 31.823 0.413 0.000 0.641 51 V HN 0.907 9.220 8.190 0.433 0.137 0.446 52 R N -1.665 119.060 120.500 0.374 0.000 2.091 52 R HA -0.429 4.164 4.340 0.422 0.000 0.238 52 R C 1.883 178.562 176.300 0.630 0.000 1.136 52 R CA 3.488 59.900 56.100 0.519 0.000 0.959 52 R CB -0.890 29.753 30.300 0.573 0.000 0.856 52 R HN -0.275 8.083 8.270 0.349 0.122 0.437 53 H N -0.616 118.649 119.070 0.324 0.000 2.267 53 H HA -0.247 4.448 4.556 0.232 0.000 0.297 53 H C 2.604 178.061 175.328 0.214 0.000 1.080 53 H CA 3.193 59.386 56.048 0.240 0.000 1.278 53 H CB -0.234 29.637 29.762 0.181 0.000 1.365 53 H HN -0.003 8.481 8.280 0.519 0.107 0.489 54 N N -0.998 117.904 118.700 0.336 0.000 2.289 54 N HA -0.262 4.578 4.740 0.166 0.000 0.184 54 N C 2.313 177.945 175.510 0.203 0.000 1.016 54 N CA 2.658 55.840 53.050 0.220 0.000 0.872 54 N CB -0.041 38.573 38.487 0.210 0.000 0.973 54 N HN -0.327 8.275 8.380 0.369 0.000 0.433 55 L N -0.132 121.284 121.223 0.322 0.000 1.989 55 L HA -0.408 4.119 4.340 0.311 0.000 0.211 55 L C 1.410 178.458 176.870 0.297 0.000 1.071 55 L CA 3.704 58.801 54.840 0.428 0.000 0.749 55 L CB -0.018 42.384 42.059 0.572 0.000 0.890 55 L HN 0.353 8.582 8.230 0.379 0.229 0.431 56 S N -1.273 114.641 115.700 0.357 0.000 2.446 56 S HA -0.182 3.880 4.470 -0.681 0.000 0.225 56 S C 2.136 176.625 174.600 -0.185 0.000 1.016 56 S CA 3.585 61.772 58.200 -0.022 0.000 0.943 56 S CB 0.181 63.488 63.200 0.179 0.000 0.786 56 S HN -0.318 8.285 8.310 0.490 0.000 0.508 57 L N -0.537 120.662 121.223 -0.040 0.000 2.599 57 L HA -0.032 4.261 4.340 -0.078 0.000 0.230 57 L C 0.836 177.670 176.870 -0.060 0.000 1.141 57 L CA 0.986 55.797 54.840 -0.047 0.000 0.877 57 L CB -0.923 41.142 42.059 0.009 0.000 1.009 57 L HN 0.417 8.495 8.230 0.068 0.193 0.447 58 N N -1.052 117.587 118.700 -0.101 0.000 2.660 58 N HA 0.042 4.757 4.740 -0.042 0.000 0.231 58 N C 0.833 176.240 175.510 -0.172 0.000 1.022 58 N CA 1.653 54.654 53.050 -0.082 0.000 1.178 58 N CB 1.148 39.630 38.487 -0.008 0.000 1.536 58 N HN -0.406 7.688 8.380 -0.141 0.202 0.582 59 D N 1.063 121.276 120.400 -0.312 0.000 2.092 59 D HA -0.096 4.464 4.640 -0.134 0.000 0.193 59 D C -0.483 175.578 176.300 -0.398 0.000 0.994 59 D CA 2.823 56.615 54.000 -0.348 0.000 0.828 59 D CB 0.730 41.252 40.800 -0.463 0.000 0.963 59 D HN -0.339 7.832 8.370 -0.332 0.000 0.450 60 C N -2.694 116.193 119.300 -0.688 0.000 4.655 60 C HA -0.193 4.250 4.460 -0.342 -0.189 0.319 60 C C -1.638 173.223 174.990 -0.214 0.000 1.105 60 C CA -0.357 58.440 59.018 -0.368 0.000 2.580 60 C CB -1.309 26.331 27.740 -0.168 0.000 1.166 60 C HN -0.509 7.036 8.230 -1.141 0.000 0.712 61 F N -1.747 118.233 119.950 0.050 0.000 2.732 61 F HA 0.350 4.895 4.527 0.029 0.000 0.394 61 F C -2.157 173.630 175.800 -0.022 0.000 1.194 61 F CA -3.183 54.841 58.000 0.040 0.000 1.127 61 F CB 1.091 40.154 39.000 0.106 0.000 1.470 61 F HN -0.973 6.726 8.300 -1.001 0.000 0.505 62 V N 1.381 121.469 119.914 0.290 0.000 2.628 62 V HA 0.388 4.528 4.120 0.033 0.000 0.306 62 V C -2.007 174.023 176.094 -0.107 0.000 1.045 62 V CA -2.131 60.202 62.300 0.055 0.000 0.905 62 V CB 2.628 34.462 31.823 0.017 0.000 0.997 62 V HN 0.539 8.889 8.190 0.267 0.000 0.436 63 K N 5.526 125.748 120.400 -0.297 0.000 2.316 63 K HA 0.163 4.357 4.320 -0.341 -0.079 0.234 63 K C -1.613 174.823 176.600 -0.274 0.000 1.054 63 K CA -1.519 54.460 56.287 -0.514 0.000 0.879 63 K CB 2.852 34.466 32.500 -1.478 0.000 1.252 63 K HN -0.088 7.998 8.250 -0.274 0.000 0.471 64 V N -3.583 116.223 119.914 -0.179 0.000 2.555 64 V HA 0.301 4.375 4.120 -0.077 0.000 0.302 64 V C -1.064 175.018 176.094 -0.019 0.000 1.038 64 V CA -1.347 60.919 62.300 -0.056 0.000 0.887 64 V CB 2.447 34.280 31.823 0.016 0.000 0.991 64 V HN 0.264 8.362 8.190 -0.154 0.000 0.434 65 L N 7.749 128.961 121.223 -0.018 0.000 2.448 65 L HA -0.010 4.339 4.340 0.016 0.000 0.278 65 L C -0.736 176.160 176.870 0.044 0.000 1.201 65 L CA -0.411 54.435 54.840 0.011 0.000 1.036 65 L CB -0.559 41.498 42.059 -0.002 0.000 1.325 65 L HN 0.337 8.549 8.230 -0.029 0.000 0.441 66 R N 3.569 124.117 120.500 0.080 0.000 2.557 66 R HA -0.433 3.975 4.340 0.113 0.000 0.289 66 R C -1.910 174.433 176.300 0.072 0.000 1.001 66 R CA 0.350 56.502 56.100 0.086 0.000 0.869 66 R CB -1.228 29.112 30.300 0.065 0.000 2.320 66 R HN -0.347 7.986 8.270 0.106 0.000 0.517 67 D N 3.055 123.515 120.400 0.099 0.000 2.383 67 D HA 0.083 4.753 4.640 0.050 0.000 0.248 67 D C -0.856 175.486 176.300 0.070 0.000 1.170 67 D CA -2.065 51.983 54.000 0.080 0.000 0.977 67 D CB 0.852 41.714 40.800 0.103 0.000 1.120 67 D HN -0.025 8.432 8.370 0.145 0.000 0.481 68 P HA 0.131 4.566 4.420 0.025 0.000 0.241 68 P C -1.582 175.740 177.300 0.037 0.000 1.760 68 P CA -0.052 63.066 63.100 0.030 0.000 1.081 68 P CB -1.533 30.176 31.700 0.015 0.000 1.975 69 S N 1.100 116.828 115.700 0.046 0.000 2.856 69 S HA 0.022 4.491 4.470 -0.002 0.000 0.140 69 S C -2.030 172.568 174.600 -0.004 0.000 0.931 69 S CA 0.650 58.873 58.200 0.039 0.000 0.993 69 S CB 0.613 63.890 63.200 0.127 0.000 1.688 69 S HN -0.226 8.074 8.310 0.047 0.038 0.529 70 R N 1.167 121.638 120.500 -0.049 0.000 2.435 70 R HA 0.382 4.663 4.340 -0.098 0.000 0.308 70 R C -2.477 173.720 176.300 -0.171 0.000 0.975 70 R CA -2.732 53.319 56.100 -0.082 0.000 0.867 70 R CB -0.462 29.826 30.300 -0.021 0.000 1.171 70 R HN -0.150 8.092 8.270 -0.047 0.000 0.470 71 P HA 0.046 4.054 4.420 -0.687 0.000 0.282 71 P C -1.085 175.821 177.300 -0.658 0.000 1.274 71 P CA -0.267 62.384 63.100 -0.748 0.000 0.770 71 P CB -0.422 30.675 31.700 -1.004 0.000 0.867 72 W N 1.634 122.929 121.300 -0.010 0.000 0.539 72 W HA -0.307 4.348 4.660 -0.009 0.000 0.218 72 W C -0.320 176.194 176.519 -0.008 0.000 0.924 72 W CA -0.118 57.221 57.345 -0.011 0.000 0.335 72 W CB -1.972 27.479 29.460 -0.016 0.000 1.919 72 W HN -0.008 7.953 8.180 -0.364 0.000 1.141 73 G N -0.778 108.106 108.800 0.140 0.000 2.919 73 G HA2 -0.221 3.763 3.960 0.040 0.000 0.225 73 G HA3 -0.221 3.789 3.960 0.083 0.000 0.225 73 G C -1.241 173.712 174.900 0.089 0.000 1.117 73 G CA -0.423 44.727 45.100 0.083 0.000 1.033 73 G HN -0.014 8.208 8.290 0.068 0.109 0.532 74 K N -2.743 117.706 120.400 0.080 0.000 3.258 74 K HA 0.054 4.405 4.320 0.051 0.000 0.166 74 K C -2.213 174.418 176.600 0.052 0.000 1.376 74 K CA -0.235 56.092 56.287 0.067 0.000 0.690 74 K CB 0.385 32.929 32.500 0.073 0.000 1.095 74 K HN -0.376 7.912 8.250 0.063 0.000 0.437 75 D N -0.635 119.783 120.400 0.030 0.000 2.533 75 D HA 0.177 4.813 4.640 -0.006 0.000 0.247 75 D C -2.188 174.126 176.300 0.023 0.000 1.056 75 D CA -0.105 53.892 54.000 -0.005 0.000 1.054 75 D CB 3.309 44.072 40.800 -0.062 0.000 1.400 75 D HN -0.536 7.852 8.370 0.030 0.000 0.533 76 N N -1.354 117.349 118.700 0.004 0.000 2.367 76 N HA 0.281 5.120 4.740 0.165 0.000 0.278 76 N C -2.222 173.370 175.510 0.136 0.000 1.117 76 N CA 0.127 53.258 53.050 0.135 0.000 0.867 76 N CB 3.582 42.213 38.487 0.241 0.000 1.649 76 N HN 0.133 8.468 8.380 -0.075 0.000 0.479 77 Y N 2.173 122.617 120.300 0.240 0.000 2.341 77 Y HA 0.214 4.976 4.550 0.153 -0.121 0.338 77 Y C -1.939 174.190 175.900 0.382 0.000 0.965 77 Y CA -1.470 56.761 58.100 0.218 0.000 1.108 77 Y CB 2.990 41.509 38.460 0.099 0.000 1.180 77 Y HN 0.405 8.934 8.280 0.415 0.000 0.458 78 W N 4.283 125.679 121.300 0.161 0.000 2.689 78 W HA 0.634 5.263 4.660 -0.052 0.000 0.340 78 W C -1.649 174.821 176.519 -0.082 0.000 1.060 78 W CA -2.351 54.956 57.345 -0.065 0.000 1.218 78 W CB 3.315 32.607 29.460 -0.280 0.000 1.410 78 W HN 1.405 9.808 8.180 0.590 0.130 0.528 79 M N 4.064 123.688 119.600 0.040 0.000 2.046 79 M HA 0.491 5.088 4.480 0.032 -0.097 0.309 79 M C -2.564 173.759 176.300 0.038 0.000 0.935 79 M CA -0.852 54.456 55.300 0.014 0.000 0.915 79 M CB 1.256 33.844 32.600 -0.020 0.000 1.474 79 M HN 1.245 9.390 8.290 -0.037 0.122 0.415 80 L N 1.107 122.370 121.223 0.067 0.000 2.333 80 L HA 0.458 4.977 4.340 0.298 0.000 0.269 80 L C -2.341 174.623 176.870 0.158 0.000 1.010 80 L CA -1.468 53.499 54.840 0.211 0.000 0.818 80 L CB 2.643 44.921 42.059 0.367 0.000 1.306 80 L HN -0.023 8.237 8.230 0.051 0.000 0.430 81 N N -4.551 114.249 118.700 0.166 0.000 2.859 81 N HA 0.202 5.052 4.740 0.099 -0.050 0.250 81 N C -3.017 172.550 175.510 0.095 0.000 1.341 81 N CA -2.114 51.000 53.050 0.106 0.000 0.881 81 N CB 1.823 40.352 38.487 0.071 0.000 1.516 81 N HN -0.113 8.392 8.380 0.207 0.000 0.503 82 P HA 0.000 4.454 4.420 0.057 0.000 0.216 82 P CA 0.000 63.132 63.100 0.053 0.000 0.800 82 P CB 0.000 31.726 31.700 0.043 0.000 0.726