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 2kzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPHKEKHPLQ DMFTSAIEAV ARDSGWAELS AVGSYLAKND PSFDPRNWGH DATA SEQUENCE GRLSQMVKKL DFLTVQESRN GSKLHSEIRL RHDGLEHHHH HH 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 4.396 4.480 -0.140 0.000 0.227 1 M C 0.000 176.159 176.300 -0.235 0.000 1.140 1 M CA 0.000 55.218 55.300 -0.136 0.000 0.988 1 M CB 0.000 32.535 32.600 -0.108 0.000 1.302 2 P HA 0.153 4.563 4.420 -0.017 0.000 0.268 2 P C -1.169 175.984 177.300 -0.244 0.000 1.205 2 P CA 0.224 63.258 63.100 -0.110 0.000 0.771 2 P CB 0.949 32.626 31.700 -0.038 0.000 0.858 3 H N 2.423 121.479 119.070 -0.024 0.000 2.467 3 H HA 0.153 4.696 4.556 -0.020 0.000 0.326 3 H C 0.229 175.537 175.328 -0.033 0.000 1.094 3 H CA -0.065 55.965 56.048 -0.030 0.000 1.253 3 H CB 1.260 30.994 29.762 -0.047 0.000 1.439 3 H HN 0.284 8.665 8.280 0.168 0.000 0.479 4 K N 1.139 121.580 120.400 0.068 0.000 10.881 4 K HA -0.622 3.717 4.320 0.031 0.000 0.508 4 K C 0.712 177.317 176.600 0.010 0.000 0.426 4 K CA 3.270 59.580 56.287 0.037 0.000 1.827 4 K CB -0.723 31.804 32.500 0.046 0.000 0.800 4 K HN 0.682 8.966 8.250 0.056 0.000 1.232 5 E N -2.731 117.468 120.200 -0.002 0.000 4.179 5 E HA -0.505 3.902 4.350 -0.033 -0.077 0.195 5 E C -1.350 175.222 176.600 -0.046 0.000 1.268 5 E CA 2.202 58.586 56.400 -0.026 0.000 2.263 5 E CB -0.477 29.215 29.700 -0.013 0.000 1.863 5 E HN 0.076 8.685 8.360 0.003 -0.248 0.334 6 K N -2.515 117.876 120.400 -0.015 0.000 6.244 6 K HA -0.296 4.042 4.320 0.030 0.000 0.672 6 K C -0.540 176.058 176.600 -0.003 0.000 1.917 6 K CA 0.423 56.710 56.287 -0.000 0.000 1.561 6 K CB -0.728 31.759 32.500 -0.023 0.000 1.816 6 K HN 0.108 8.321 8.250 0.001 0.037 0.310 7 H N 3.102 122.169 119.070 -0.006 0.000 2.357 7 H HA -0.058 4.512 4.556 0.022 0.000 0.301 7 H C -1.544 173.787 175.328 0.004 0.000 1.082 7 H CA 2.070 58.123 56.048 0.008 0.000 1.342 7 H CB -0.038 29.730 29.762 0.011 0.000 1.389 7 H HN 0.282 8.664 8.280 0.170 0.000 0.511 8 P HA -0.008 4.456 4.420 0.073 0.000 0.267 8 P C 0.257 177.578 177.300 0.035 0.000 1.209 8 P CA 0.050 63.186 63.100 0.059 0.000 0.763 8 P CB 0.518 32.228 31.700 0.016 0.000 0.816 9 L N 6.362 127.637 121.223 0.085 0.000 2.056 9 L HA -0.354 3.959 4.340 -0.045 0.000 0.207 9 L C 2.060 179.101 176.870 0.285 0.000 1.078 9 L CA 3.714 58.651 54.840 0.162 0.000 0.749 9 L CB -0.561 41.738 42.059 0.400 0.000 0.901 9 L HN 0.331 8.620 8.230 0.099 0.000 0.433 10 Q N -0.383 119.545 119.800 0.213 0.000 2.030 10 Q HA -0.468 4.160 4.340 0.479 0.000 0.204 10 Q C 1.948 178.026 176.000 0.130 0.000 0.986 10 Q CA 3.923 59.851 55.803 0.207 0.000 0.843 10 Q CB -0.587 28.089 28.738 -0.103 0.000 0.904 10 Q HN 0.548 8.861 8.270 0.071 0.000 0.420 11 D N -1.174 119.250 120.400 0.040 0.000 2.144 11 D HA -0.247 4.402 4.640 0.015 0.000 0.200 11 D C 2.071 178.366 176.300 -0.009 0.000 0.978 11 D CA 2.891 56.898 54.000 0.012 0.000 0.833 11 D CB -0.753 40.044 40.800 -0.004 0.000 0.961 11 D HN 0.111 8.490 8.370 0.014 0.000 0.470 12 M N 1.224 120.789 119.600 -0.059 0.000 2.067 12 M HA -0.452 3.949 4.480 -0.132 0.000 0.260 12 M C 1.749 177.915 176.300 -0.224 0.000 1.069 12 M CA 4.523 59.708 55.300 -0.191 0.000 1.117 12 M CB 0.099 32.489 32.600 -0.350 0.000 1.334 12 M HN -0.151 8.115 8.290 -0.040 0.000 0.407 13 F N -2.531 117.398 119.950 -0.035 0.000 2.186 13 F HA -0.319 4.149 4.527 -0.098 0.000 0.299 13 F C 2.010 177.767 175.800 -0.071 0.000 1.090 13 F CA 3.822 61.785 58.000 -0.061 0.000 1.307 13 F CB -0.580 38.401 39.000 -0.031 0.000 1.019 13 F HN 0.632 8.797 8.300 -0.043 0.109 0.489 14 T N 1.800 116.428 114.554 0.124 0.000 2.708 14 T HA -0.432 3.924 4.350 0.010 0.000 0.266 14 T C 2.454 177.135 174.700 -0.033 0.000 1.037 14 T CA 5.048 67.163 62.100 0.026 0.000 1.146 14 T CB -0.525 68.352 68.868 0.016 0.000 0.865 14 T HN 0.111 8.443 8.240 0.152 0.000 0.435 15 S N 2.435 118.115 115.700 -0.034 0.000 2.368 15 S HA -0.277 4.160 4.470 -0.054 0.000 0.225 15 S C 1.914 176.411 174.600 -0.171 0.000 1.030 15 S CA 3.942 62.108 58.200 -0.055 0.000 0.999 15 S CB -0.419 62.784 63.200 0.004 0.000 0.844 15 S HN 0.009 8.309 8.310 -0.016 0.000 0.459 16 A N 1.599 124.307 122.820 -0.187 0.000 1.898 16 A HA -0.312 3.313 4.320 -1.159 0.000 0.216 16 A C 1.885 179.220 177.584 -0.414 0.000 1.181 16 A CA 3.012 54.764 52.037 -0.476 0.000 0.620 16 A CB -0.595 18.315 19.000 -0.151 0.000 0.819 16 A HN -0.536 7.559 8.150 -0.092 0.000 0.442 17 I N -1.815 118.646 120.570 -0.181 0.000 2.226 17 I HA -0.634 3.466 4.170 -0.116 0.000 0.245 17 I C 1.685 177.703 176.117 -0.164 0.000 1.100 17 I CA 4.291 65.511 61.300 -0.133 0.000 1.374 17 I CB 0.026 37.981 38.000 -0.076 0.000 1.057 17 I HN 0.134 8.286 8.210 -0.097 0.000 0.413 18 E N -0.734 119.369 120.200 -0.161 0.000 2.150 18 E HA -0.391 3.891 4.350 -0.112 0.000 0.193 18 E C 2.495 178.999 176.600 -0.160 0.000 0.985 18 E CA 2.799 59.119 56.400 -0.133 0.000 0.814 18 E CB -0.038 29.603 29.700 -0.099 0.000 0.752 18 E HN -0.307 7.965 8.360 -0.147 0.000 0.466 19 A N -0.949 121.707 122.820 -0.272 0.000 1.933 19 A HA -0.111 4.123 4.320 -0.143 0.000 0.218 19 A C 1.833 179.285 177.584 -0.221 0.000 1.175 19 A CA 2.789 54.650 52.037 -0.293 0.000 0.628 19 A CB 0.125 18.709 19.000 -0.694 0.000 0.814 19 A HN -0.222 7.624 8.150 -0.344 0.098 0.444 20 V N -6.767 112.995 119.914 -0.254 0.000 3.542 20 V HA 0.218 4.299 4.120 -0.064 0.000 0.296 20 V C 0.682 176.740 176.094 -0.060 0.000 1.364 20 V CA -0.073 62.158 62.300 -0.115 0.000 1.118 20 V CB -0.399 31.363 31.823 -0.101 0.000 0.972 20 V HN -0.599 7.387 8.190 -0.340 0.000 0.430 21 A N 1.756 124.531 122.820 -0.075 0.000 2.216 21 A HA -0.054 4.510 4.320 -0.021 -0.256 0.214 21 A C 0.297 177.873 177.584 -0.014 0.000 1.160 21 A CA 1.954 53.966 52.037 -0.042 0.000 0.725 21 A CB -0.613 18.346 19.000 -0.069 0.000 0.784 21 A HN -0.368 7.518 8.150 -0.112 0.196 0.472 22 R N -3.366 117.126 120.500 -0.014 0.000 2.235 22 R HA -0.303 4.039 4.340 0.002 0.000 0.213 22 R C 1.742 178.053 176.300 0.019 0.000 1.059 22 R CA 2.059 58.161 56.100 0.003 0.000 0.997 22 R CB -0.374 29.927 30.300 0.003 0.000 0.884 22 R HN -0.111 8.058 8.270 -0.027 0.084 0.462 23 D N -0.037 120.379 120.400 0.026 0.000 2.084 23 D HA -0.138 4.525 4.640 0.037 0.000 0.194 23 D C 0.054 176.385 176.300 0.053 0.000 0.990 23 D CA 2.416 56.441 54.000 0.041 0.000 0.826 23 D CB 0.770 41.601 40.800 0.051 0.000 0.971 23 D HN -0.375 7.859 8.370 0.017 0.146 0.453 24 S N -3.130 112.612 115.700 0.069 0.000 2.862 24 S HA 0.010 4.522 4.470 0.071 0.000 0.148 24 S C -1.060 173.622 174.600 0.138 0.000 0.829 24 S CA 0.351 58.605 58.200 0.091 0.000 0.991 24 S CB 0.625 63.882 63.200 0.095 0.000 1.607 24 S HN -0.444 7.906 8.310 0.067 0.000 0.474 25 G N 3.426 112.276 108.800 0.082 0.000 3.434 25 G HA2 -0.535 3.411 3.960 -0.023 0.000 0.343 25 G HA3 -0.535 3.473 3.960 0.079 0.000 0.343 25 G C -0.071 174.841 174.900 0.020 0.000 1.240 25 G CA 0.995 46.118 45.100 0.038 0.000 0.996 25 G HN -0.300 8.020 8.290 0.050 0.000 0.650 26 W N 3.638 124.935 121.300 -0.004 0.000 1.625 26 W HA -0.266 4.384 4.660 -0.018 0.000 0.324 26 W C -0.880 175.628 176.519 -0.018 0.000 1.397 26 W CA 1.339 58.676 57.345 -0.012 0.000 1.629 26 W CB 0.285 29.741 29.460 -0.008 0.000 1.463 26 W HN -0.452 8.044 8.180 0.528 0.000 0.762 27 A N -4.272 118.706 122.820 0.264 0.000 2.427 27 A HA 0.476 4.856 4.320 0.100 0.000 0.298 27 A C -2.194 175.465 177.584 0.125 0.000 1.036 27 A CA -1.212 50.900 52.037 0.125 0.000 0.701 27 A CB 2.467 21.492 19.000 0.042 0.000 1.250 27 A HN 0.370 8.747 8.150 0.379 0.000 0.412 28 E N 3.175 123.431 120.200 0.094 0.000 2.344 28 E HA -0.105 4.300 4.350 0.091 0.000 0.270 28 E C 0.806 177.434 176.600 0.047 0.000 1.021 28 E CA -0.073 56.372 56.400 0.076 0.000 0.887 28 E CB 0.386 30.126 29.700 0.067 0.000 0.997 28 E HN 0.329 8.739 8.360 0.083 0.000 0.429 29 L N 7.239 128.481 121.223 0.031 0.000 2.042 29 L HA -0.313 4.050 4.340 0.038 0.000 0.210 29 L C 1.164 178.053 176.870 0.031 0.000 1.076 29 L CA 3.647 58.501 54.840 0.024 0.000 0.749 29 L CB -0.090 41.967 42.059 -0.003 0.000 0.893 29 L HN 0.500 8.750 8.230 0.033 0.000 0.432 30 S N -0.769 114.928 115.700 -0.004 0.000 2.370 30 S HA -0.398 4.099 4.470 0.046 0.000 0.226 30 S C 1.709 176.341 174.600 0.054 0.000 1.033 30 S CA 3.507 61.716 58.200 0.015 0.000 1.011 30 S CB -0.916 62.255 63.200 -0.048 0.000 0.852 30 S HN 0.353 8.630 8.310 -0.046 0.006 0.457 31 A N 1.421 124.269 122.820 0.047 0.000 1.933 31 A HA -0.190 4.178 4.320 0.080 0.000 0.218 31 A C 2.250 179.894 177.584 0.100 0.000 1.175 31 A CA 2.901 54.981 52.037 0.071 0.000 0.628 31 A CB -0.933 18.099 19.000 0.054 0.000 0.814 31 A HN 0.145 8.231 8.150 0.028 0.081 0.444 32 V N -1.106 118.856 119.914 0.081 0.000 2.295 32 V HA -0.463 3.699 4.120 0.069 0.000 0.246 32 V C 2.114 178.276 176.094 0.114 0.000 1.049 32 V CA 4.266 66.620 62.300 0.091 0.000 1.024 32 V CB -0.848 31.034 31.823 0.097 0.000 0.648 32 V HN -0.309 7.824 8.190 0.065 0.096 0.447 33 G N -0.946 107.935 108.800 0.134 0.000 2.446 33 G HA2 -0.362 3.723 3.960 0.208 0.000 0.217 33 G HA3 -0.362 3.736 3.960 0.230 0.000 0.217 33 G C 1.521 176.524 174.900 0.171 0.000 1.168 33 G CA 2.511 47.727 45.100 0.193 0.000 0.771 33 G HN 0.116 8.481 8.290 0.125 0.000 0.551 34 S N 3.241 119.027 115.700 0.143 0.000 2.368 34 S HA -0.266 4.268 4.470 0.107 0.000 0.225 34 S C 1.640 176.297 174.600 0.094 0.000 1.030 34 S CA 3.652 61.919 58.200 0.112 0.000 0.999 34 S CB -0.351 62.905 63.200 0.094 0.000 0.844 34 S HN -0.304 8.085 8.310 0.133 0.000 0.459 35 Y N 3.483 123.782 120.300 -0.002 0.000 2.145 35 Y HA -0.397 4.140 4.550 -0.021 0.000 0.286 35 Y C 1.563 177.425 175.900 -0.065 0.000 1.145 35 Y CA 4.151 62.233 58.100 -0.031 0.000 1.148 35 Y CB 0.110 38.547 38.460 -0.038 0.000 0.981 35 Y HN 0.044 8.358 8.280 0.233 0.106 0.507 36 L N -2.228 119.017 121.223 0.036 0.000 2.083 36 L HA -0.445 3.791 4.340 -0.174 0.000 0.209 36 L C 2.538 179.361 176.870 -0.079 0.000 1.083 36 L CA 2.758 57.495 54.840 -0.171 0.000 0.752 36 L CB -0.450 41.257 42.059 -0.587 0.000 0.899 36 L HN 0.310 8.613 8.230 0.122 0.000 0.433 37 A N -0.091 122.760 122.820 0.051 0.000 1.883 37 A HA -0.337 4.107 4.320 0.206 0.000 0.217 37 A C 1.745 179.327 177.584 -0.004 0.000 1.186 37 A CA 3.148 55.251 52.037 0.111 0.000 0.624 37 A CB -0.588 18.488 19.000 0.127 0.000 0.822 37 A HN 0.372 8.487 8.150 0.076 0.080 0.444 38 K N -2.881 117.466 120.400 -0.088 0.000 2.007 38 K HA -0.309 3.955 4.320 -0.092 0.000 0.206 38 K C 1.900 178.370 176.600 -0.216 0.000 1.047 38 K CA 3.125 59.325 56.287 -0.146 0.000 0.937 38 K CB -0.012 32.380 32.500 -0.180 0.000 0.718 38 K HN -0.221 7.975 8.250 -0.090 0.000 0.438 39 N N -3.898 114.583 118.700 -0.365 0.000 2.188 39 N HA -0.187 4.362 4.740 -0.318 0.000 0.184 39 N C -0.713 174.713 175.510 -0.139 0.000 1.018 39 N CA 2.600 55.441 53.050 -0.348 0.000 0.858 39 N CB 0.892 39.017 38.487 -0.604 0.000 0.989 39 N HN -0.074 7.912 8.380 -0.484 0.104 0.426 40 D N -2.430 117.908 120.400 -0.103 0.000 2.434 40 D HA 0.703 5.352 4.640 0.015 0.000 0.275 40 D C -1.463 174.875 176.300 0.063 0.000 1.172 40 D CA -2.702 51.295 54.000 -0.005 0.000 0.916 40 D CB 0.568 41.356 40.800 -0.021 0.000 1.041 40 D HN 0.116 8.268 8.370 -0.144 0.132 0.501 41 P HA -0.025 4.589 4.420 0.058 -0.159 0.219 41 P C 0.082 177.431 177.300 0.081 0.000 1.146 41 P CA 1.417 64.552 63.100 0.058 0.000 0.808 41 P CB 0.457 32.180 31.700 0.037 0.000 0.779 42 S N -3.887 111.862 115.700 0.082 0.000 2.507 42 S HA -0.195 4.300 4.470 0.043 0.000 0.235 42 S C 0.224 174.895 174.600 0.117 0.000 0.988 42 S CA 0.710 58.953 58.200 0.072 0.000 0.944 42 S CB -0.280 62.951 63.200 0.051 0.000 0.762 42 S HN 0.052 8.374 8.310 0.073 0.032 0.526 43 F N 4.581 124.536 119.950 0.008 0.000 2.472 43 F HA -0.173 4.391 4.527 0.062 0.000 0.364 43 F C -1.229 174.613 175.800 0.070 0.000 1.090 43 F CA 1.212 59.238 58.000 0.043 0.000 1.188 43 F CB 0.694 39.708 39.000 0.023 0.000 1.105 43 F HN -0.315 7.948 8.300 0.263 0.195 0.536 44 D N 8.188 128.323 120.400 -0.443 0.000 2.462 44 D HA 0.333 4.895 4.640 -0.131 0.000 0.249 44 D C -1.205 174.891 176.300 -0.340 0.000 1.117 44 D CA -3.536 50.299 54.000 -0.275 0.000 0.900 44 D CB 1.729 42.416 40.800 -0.188 0.000 1.039 44 D HN 0.176 8.202 8.370 -0.574 0.000 0.516 45 P HA -0.028 4.424 4.420 0.053 0.000 0.222 45 P C -0.001 177.347 177.300 0.080 0.000 1.147 45 P CA 0.922 64.031 63.100 0.015 0.000 0.790 45 P CB 0.529 32.347 31.700 0.197 0.000 0.780 46 R N -5.422 115.083 120.500 0.007 0.000 2.096 46 R HA -0.335 4.039 4.340 0.057 0.000 0.235 46 R C 2.327 178.590 176.300 -0.062 0.000 1.127 46 R CA 3.118 59.219 56.100 0.002 0.000 0.968 46 R CB -0.224 30.060 30.300 -0.025 0.000 0.861 46 R HN -0.052 8.148 8.270 -0.028 0.053 0.440 47 N N 0.058 118.650 118.700 -0.179 0.000 2.166 47 N HA -0.219 4.363 4.740 -0.265 0.000 0.186 47 N C 1.091 176.362 175.510 -0.398 0.000 1.019 47 N CA 2.553 55.390 53.050 -0.355 0.000 0.856 47 N CB -0.525 37.625 38.487 -0.562 0.000 0.993 47 N HN -0.034 8.457 8.380 -0.183 -0.221 0.426 48 W N -3.042 118.216 121.300 -0.071 0.000 3.292 48 W HA -0.015 4.634 4.660 -0.019 0.000 0.263 48 W C -0.377 176.139 176.519 -0.004 0.000 1.318 48 W CA -0.008 57.319 57.345 -0.029 0.000 1.663 48 W CB -0.496 28.953 29.460 -0.019 0.000 1.114 48 W HN -0.718 7.315 8.180 -0.077 0.101 0.706 49 G N -2.133 106.749 108.800 0.136 0.000 2.801 49 G HA2 -0.436 3.626 3.960 0.092 0.000 0.686 49 G HA3 -0.436 3.590 3.960 0.110 0.000 0.686 49 G C -2.005 172.995 174.900 0.167 0.000 1.507 49 G CA -0.386 44.788 45.100 0.123 0.000 0.980 49 G HN -0.589 7.493 8.290 0.050 0.239 0.589 50 H N 1.863 120.971 119.070 0.064 0.000 2.629 50 H HA -0.072 4.531 4.556 0.079 0.000 0.357 50 H C 1.798 177.162 175.328 0.060 0.000 1.121 50 H CA 0.568 56.654 56.048 0.063 0.000 1.406 50 H CB 0.871 30.658 29.762 0.042 0.000 1.456 50 H HN -0.145 8.268 8.280 0.222 0.000 0.579 51 G N 6.879 115.275 108.800 -0.674 0.000 2.674 51 G HA2 -0.473 3.228 3.960 -0.432 0.000 0.236 51 G HA3 -0.473 3.328 3.960 -0.266 0.000 0.236 51 G C 1.118 175.937 174.900 -0.134 0.000 1.178 51 G CA 1.704 46.578 45.100 -0.378 0.000 0.721 51 G HN 0.577 8.228 8.290 -1.066 0.000 0.515 52 R N 1.502 121.975 120.500 -0.044 0.000 2.357 52 R HA -0.237 4.273 4.340 0.001 -0.169 0.202 52 R C 1.470 177.784 176.300 0.024 0.000 1.047 52 R CA 0.908 57.018 56.100 0.017 0.000 1.034 52 R CB -0.210 30.135 30.300 0.076 0.000 0.875 52 R HN 0.056 8.177 8.270 -0.024 0.134 0.473 53 L N 0.466 121.693 121.223 0.007 0.000 2.046 53 L HA -0.252 4.110 4.340 0.037 0.000 0.208 53 L C 0.946 177.787 176.870 -0.048 0.000 1.077 53 L CA 3.117 57.966 54.840 0.015 0.000 0.747 53 L CB -0.569 41.521 42.059 0.052 0.000 0.896 53 L HN -0.242 7.876 8.230 -0.034 0.091 0.432 54 S N -2.098 113.565 115.700 -0.061 0.000 2.368 54 S HA -0.443 3.970 4.470 -0.094 0.000 0.225 54 S C 2.178 176.726 174.600 -0.087 0.000 1.030 54 S CA 3.345 61.497 58.200 -0.079 0.000 0.999 54 S CB -0.447 62.713 63.200 -0.067 0.000 0.844 54 S HN -0.607 7.658 8.310 -0.067 0.005 0.459 55 Q N 0.034 119.798 119.800 -0.060 0.000 2.224 55 Q HA -0.270 4.034 4.340 -0.060 0.000 0.203 55 Q C 2.195 178.153 176.000 -0.070 0.000 0.970 55 Q CA 2.398 58.170 55.803 -0.052 0.000 0.865 55 Q CB -0.414 28.313 28.738 -0.018 0.000 0.922 55 Q HN -0.279 7.887 8.270 -0.045 0.077 0.445 56 M N 0.254 119.805 119.600 -0.082 0.000 2.086 56 M HA -0.278 4.150 4.480 -0.088 0.000 0.261 56 M C 2.207 178.378 176.300 -0.214 0.000 1.067 56 M CA 3.729 58.944 55.300 -0.142 0.000 1.116 56 M CB 0.218 32.680 32.600 -0.230 0.000 1.348 56 M HN -0.331 7.781 8.290 -0.064 0.139 0.407 57 V N -4.614 115.143 119.914 -0.262 0.000 2.759 57 V HA -0.318 3.537 4.120 -0.442 0.000 0.256 57 V C 1.692 177.603 176.094 -0.305 0.000 1.080 57 V CA 3.211 65.283 62.300 -0.380 0.000 1.101 57 V CB -1.506 30.029 31.823 -0.480 0.000 0.698 57 V HN -0.351 7.703 8.190 -0.226 0.000 0.477 58 K N -0.409 119.869 120.400 -0.204 0.000 2.209 58 K HA -0.281 3.941 4.320 -0.164 0.000 0.204 58 K C 0.720 177.234 176.600 -0.143 0.000 1.048 58 K CA 2.823 59.017 56.287 -0.154 0.000 0.940 58 K CB -0.309 32.132 32.500 -0.099 0.000 0.729 58 K HN -0.735 7.265 8.250 -0.176 0.145 0.451 59 K N -3.870 116.449 120.400 -0.136 0.000 2.525 59 K HA -0.153 4.127 4.320 -0.067 0.000 0.192 59 K C 0.077 176.599 176.600 -0.130 0.000 1.029 59 K CA 0.171 56.401 56.287 -0.095 0.000 1.029 59 K CB 0.022 32.488 32.500 -0.055 0.000 0.814 59 K HN -0.724 7.307 8.250 -0.144 0.133 0.503 60 L N 0.246 121.316 121.223 -0.255 0.000 2.259 60 L HA 0.079 4.280 4.340 -0.232 0.000 0.288 60 L C 0.019 176.609 176.870 -0.468 0.000 1.051 60 L CA -0.787 53.789 54.840 -0.440 0.000 0.824 60 L CB 0.011 41.571 42.059 -0.832 0.000 1.206 60 L HN -0.360 7.488 8.230 -0.284 0.212 0.429 61 D N 5.412 125.682 120.400 -0.217 0.000 2.144 61 D HA -0.250 4.330 4.640 -0.100 0.000 0.199 61 D C 0.282 176.515 176.300 -0.112 0.000 0.984 61 D CA 2.598 56.541 54.000 -0.094 0.000 0.834 61 D CB 0.160 40.994 40.800 0.057 0.000 0.955 61 D HN 0.363 8.685 8.370 -0.079 0.000 0.465 62 F N -6.452 113.480 119.950 -0.029 0.000 2.772 62 F HA -0.080 4.435 4.527 -0.021 0.000 0.302 62 F C -1.720 174.044 175.800 -0.060 0.000 1.225 62 F CA -0.827 57.152 58.000 -0.034 0.000 1.429 62 F CB -1.431 37.551 39.000 -0.030 0.000 1.104 62 F HN -0.360 7.989 8.300 0.083 0.000 0.550 63 L N -0.039 120.908 121.223 -0.460 0.000 2.438 63 L HA 0.528 4.868 4.340 -0.228 -0.136 0.270 63 L C -0.588 176.151 176.870 -0.218 0.000 0.972 63 L CA -1.378 53.239 54.840 -0.372 0.000 0.831 63 L CB 3.820 45.510 42.059 -0.615 0.000 1.273 63 L HN -0.844 6.961 8.230 -0.461 0.148 0.405 64 T N 6.667 121.157 114.554 -0.107 0.000 2.817 64 T HA 0.138 4.474 4.350 -0.022 0.000 0.293 64 T C -1.109 173.611 174.700 0.033 0.000 0.964 64 T CA 0.239 62.336 62.100 -0.005 0.000 1.085 64 T CB 0.770 69.689 68.868 0.084 0.000 0.921 64 T HN 0.124 8.300 8.240 -0.107 0.000 0.502 65 V N 6.791 126.709 119.914 0.005 0.000 2.495 65 V HA 0.540 4.856 4.120 0.016 -0.187 0.298 65 V C -0.658 175.429 176.094 -0.012 0.000 1.031 65 V CA -1.245 61.049 62.300 -0.009 0.000 0.871 65 V CB 1.817 33.597 31.823 -0.073 0.000 0.988 65 V HN 0.364 8.546 8.190 -0.013 0.000 0.432 66 Q N 6.921 126.692 119.800 -0.048 0.000 2.416 66 Q HA 0.297 4.568 4.340 -0.116 0.000 0.281 66 Q C -1.885 174.014 176.000 -0.169 0.000 1.067 66 Q CA -1.760 53.949 55.803 -0.156 0.000 0.809 66 Q CB 4.675 33.203 28.738 -0.349 0.000 1.418 66 Q HN 0.303 8.562 8.270 -0.017 0.000 0.411 67 E N 1.304 121.410 120.200 -0.157 0.000 2.113 67 E HA 0.329 4.929 4.350 -0.088 -0.303 0.273 67 E C -0.946 175.558 176.600 -0.160 0.000 0.924 67 E CA -1.248 55.081 56.400 -0.119 0.000 0.764 67 E CB 1.311 30.965 29.700 -0.077 0.000 1.104 67 E HN 0.297 8.565 8.360 -0.152 0.000 0.406 68 S N 3.655 119.262 115.700 -0.154 0.000 2.632 68 S HA 0.132 4.470 4.470 -0.221 0.000 0.271 68 S C -0.235 174.274 174.600 -0.151 0.000 1.260 68 S CA 0.049 58.142 58.200 -0.179 0.000 1.010 68 S CB 1.482 64.583 63.200 -0.165 0.000 0.965 68 S HN 0.199 8.863 8.310 -0.104 -0.416 0.534 69 R N 0.317 120.726 120.500 -0.153 0.000 2.870 69 R HA 0.071 4.323 4.340 -0.147 0.000 0.254 69 R C -1.158 175.028 176.300 -0.189 0.000 1.392 69 R CA -0.964 55.047 56.100 -0.149 0.000 1.322 69 R CB -1.213 29.020 30.300 -0.111 0.000 1.205 69 R HN 0.240 8.420 8.270 -0.151 0.000 0.597 70 N N 4.490 123.001 118.700 -0.315 0.000 2.469 70 N HA -0.011 4.583 4.740 -0.244 0.000 0.239 70 N C 0.025 175.340 175.510 -0.325 0.000 1.053 70 N CA -0.772 52.036 53.050 -0.404 0.000 0.937 70 N CB 0.492 38.443 38.487 -0.893 0.000 1.163 70 N HN -0.528 7.635 8.380 -0.361 0.000 0.509 71 G N 6.742 115.439 108.800 -0.171 0.000 2.582 71 G HA2 -0.396 3.521 3.960 -0.072 0.000 0.288 71 G HA3 -0.396 3.512 3.960 -0.088 0.000 0.288 71 G C -0.319 174.524 174.900 -0.094 0.000 1.247 71 G CA 1.105 46.143 45.100 -0.103 0.000 0.972 71 G HN -0.092 8.114 8.290 -0.139 0.000 0.557 72 S N 2.435 118.099 115.700 -0.060 0.000 2.558 72 S HA -0.033 4.410 4.470 -0.044 0.000 0.217 72 S C 0.277 174.854 174.600 -0.038 0.000 0.975 72 S CA 0.886 59.062 58.200 -0.041 0.000 0.912 72 S CB 0.103 63.293 63.200 -0.017 0.000 0.776 72 S HN 0.241 8.525 8.310 -0.043 0.000 0.526 73 K N 1.654 122.020 120.400 -0.056 0.000 2.164 73 K HA 0.199 4.529 4.320 0.018 0.000 0.258 73 K C -1.926 174.620 176.600 -0.089 0.000 0.951 73 K CA -1.048 55.234 56.287 -0.009 0.000 0.844 73 K CB 1.826 34.397 32.500 0.119 0.000 1.099 73 K HN -0.704 7.431 8.250 -0.089 0.061 0.435 74 L N 2.371 123.597 121.223 0.005 0.000 2.265 74 L HA 0.193 4.604 4.340 -0.103 -0.133 0.288 74 L C -0.128 176.837 176.870 0.158 0.000 1.058 74 L CA -0.827 54.007 54.840 -0.010 0.000 0.809 74 L CB 0.457 42.510 42.059 -0.009 0.000 1.179 74 L HN 0.262 8.516 8.230 0.040 0.000 0.429 75 H N 4.904 123.951 119.070 -0.039 0.000 2.458 75 H HA 0.245 4.789 4.556 -0.021 0.000 0.330 75 H C -0.937 174.362 175.328 -0.049 0.000 1.111 75 H CA -1.849 54.180 56.048 -0.031 0.000 1.245 75 H CB 2.575 32.325 29.762 -0.020 0.000 1.456 75 H HN -0.073 8.189 8.280 -0.030 0.000 0.488 76 S N 2.244 117.986 115.700 0.070 0.000 2.580 76 S HA 0.062 4.524 4.470 -0.014 0.000 0.274 76 S C -0.865 173.744 174.600 0.015 0.000 1.329 76 S CA 1.569 59.772 58.200 0.006 0.000 1.036 76 S CB 1.182 64.368 63.200 -0.023 0.000 0.919 76 S HN 0.490 8.829 8.310 0.048 0.000 0.515 77 E N 1.134 121.336 120.200 0.003 0.000 2.393 77 E HA 0.895 5.440 4.350 0.088 -0.143 0.273 77 E C -0.937 175.732 176.600 0.115 0.000 0.918 77 E CA -1.539 54.907 56.400 0.076 0.000 0.773 77 E CB 4.497 34.239 29.700 0.071 0.000 1.275 77 E HN 0.109 8.453 8.360 -0.027 0.000 0.451 78 I N -4.516 116.151 120.570 0.161 0.000 2.828 78 I HA 1.030 5.452 4.170 0.084 -0.202 0.302 78 I C -1.765 174.404 176.117 0.086 0.000 1.101 78 I CA -2.451 58.895 61.300 0.076 0.000 1.031 78 I CB 4.384 42.320 38.000 -0.107 0.000 1.231 78 I HN -0.302 8.015 8.210 0.177 0.000 0.427 79 R N 0.356 120.839 120.500 -0.029 0.000 2.698 79 R HA 0.360 4.552 4.340 -0.246 0.000 0.275 79 R C -2.392 173.784 176.300 -0.208 0.000 1.001 79 R CA -1.259 54.702 56.100 -0.230 0.000 0.896 79 R CB 4.628 34.598 30.300 -0.550 0.000 1.218 79 R HN -0.023 8.229 8.270 -0.029 0.000 0.462 80 L N 4.144 125.224 121.223 -0.237 0.000 2.281 80 L HA 0.082 4.373 4.340 -0.081 0.000 0.285 80 L C -0.332 176.381 176.870 -0.262 0.000 1.074 80 L CA -0.846 53.894 54.840 -0.168 0.000 0.817 80 L CB 0.045 42.028 42.059 -0.127 0.000 1.168 80 L HN 0.318 8.380 8.230 -0.281 0.000 0.434 81 R N 6.579 127.001 120.500 -0.130 0.000 2.537 81 R HA -0.157 4.109 4.340 -0.123 0.000 0.281 81 R C 0.733 176.946 176.300 -0.145 0.000 0.988 81 R CA 0.516 56.554 56.100 -0.104 0.000 1.077 81 R CB 0.078 30.393 30.300 0.024 0.000 0.932 81 R HN -0.573 7.671 8.270 -0.044 0.000 0.409 82 H N 1.506 120.565 119.070 -0.017 0.000 2.389 82 H HA -0.128 4.413 4.556 -0.025 0.000 0.299 82 H C 0.344 175.672 175.328 -0.000 0.000 1.081 82 H CA 2.033 58.070 56.048 -0.018 0.000 1.345 82 H CB 0.341 30.087 29.762 -0.028 0.000 1.393 82 H HN 0.237 8.516 8.280 -0.001 0.000 0.520 83 D N -0.483 119.996 120.400 0.131 0.000 2.423 83 D HA -0.043 4.642 4.640 0.075 0.000 0.238 83 D C 0.453 176.787 176.300 0.056 0.000 1.142 83 D CA 0.502 54.550 54.000 0.081 0.000 0.884 83 D CB 1.072 41.916 40.800 0.073 0.000 1.199 83 D HN -0.480 7.978 8.370 0.146 0.000 0.438 84 G N 1.260 110.084 108.800 0.041 0.000 2.486 84 G HA2 -0.098 3.870 3.960 0.014 0.000 0.272 84 G HA3 -0.098 3.873 3.960 0.018 0.000 0.272 84 G C -0.832 174.080 174.900 0.020 0.000 1.426 84 G CA -0.502 44.611 45.100 0.022 0.000 1.058 84 G HN -0.088 8.226 8.290 0.041 0.000 0.531 85 L N -0.857 120.365 121.223 -0.002 0.000 2.426 85 L HA 0.013 4.351 4.340 -0.003 0.000 0.271 85 L C 0.108 176.973 176.870 -0.008 0.000 1.169 85 L CA 0.546 55.377 54.840 -0.017 0.000 0.836 85 L CB 0.285 42.309 42.059 -0.058 0.000 1.112 85 L HN -0.098 8.126 8.230 -0.011 0.000 0.465 86 E N 2.871 123.061 120.200 -0.016 0.000 2.367 86 E HA 0.057 4.366 4.350 -0.068 0.000 0.292 86 E C -1.760 174.783 176.600 -0.095 0.000 0.900 86 E CA 0.672 57.041 56.400 -0.051 0.000 0.807 86 E CB 1.065 30.762 29.700 -0.006 0.000 1.337 86 E HN 0.024 8.388 8.360 0.007 0.000 0.394 87 H N 6.125 124.956 119.070 -0.398 0.000 3.359 87 H HA 0.130 4.296 4.556 -0.650 0.000 0.258 87 H C -1.270 173.807 175.328 -0.417 0.000 1.164 87 H CA 0.097 55.887 56.048 -0.430 0.000 1.008 87 H CB 0.911 30.587 29.762 -0.144 0.000 2.548 87 H HN 0.468 8.475 8.280 -0.455 0.000 0.733 88 H N -0.297 118.624 119.070 -0.249 0.000 2.357 88 H HA -0.199 4.407 4.556 0.084 0.000 0.301 88 H C -0.405 174.896 175.328 -0.045 0.000 1.082 88 H CA 2.412 58.420 56.048 -0.067 0.000 1.342 88 H CB 0.198 29.927 29.762 -0.055 0.000 1.389 88 H HN 0.059 8.099 8.280 -0.400 0.000 0.511 89 H N -4.325 114.767 119.070 0.036 0.000 2.741 89 H HA -0.266 4.264 4.556 -0.043 0.000 0.323 89 H C 0.711 176.025 175.328 -0.023 0.000 1.163 89 H CA 1.169 57.217 56.048 0.001 0.000 1.124 89 H CB -0.402 29.387 29.762 0.044 0.000 1.035 89 H HN -0.175 7.831 8.280 -0.456 0.000 0.790 90 H N -0.394 118.764 119.070 0.147 0.000 2.389 90 H HA -0.144 4.408 4.556 -0.007 0.000 0.299 90 H C 1.122 176.393 175.328 -0.095 0.000 1.081 90 H CA 2.068 58.095 56.048 -0.034 0.000 1.345 90 H CB 0.004 29.672 29.762 -0.155 0.000 1.393 90 H HN 0.510 9.070 8.280 0.466 0.000 0.520 91 H N -2.490 116.642 119.070 0.104 0.000 2.340 91 H HA -0.210 4.296 4.556 -0.083 0.000 0.294 91 H C 0.903 176.137 175.328 -0.156 0.000 1.056 91 H CA 2.555 58.544 56.048 -0.099 0.000 1.185 91 H CB 0.002 29.626 29.762 -0.229 0.000 1.379 91 H HN -0.022 8.358 8.280 0.167 0.000 0.540 92 H N 0.000 119.234 119.070 0.273 0.000 2.539 92 H HA 0.000 4.653 4.556 0.161 0.000 0.296 92 H CA 0.000 56.165 56.048 0.195 0.000 1.023 92 H CB 0.000 29.888 29.762 0.210 0.000 1.292 92 H HN 0.000 8.380 8.280 0.166 0.000 0.496