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 2l4b_1_A DATA FIRST_RESID 1 DATA SEQUENCE PGSMVSEEIK AQVMESVIGC LKLNDEQKQI LSGTTNLAKD FNLDSLDFVD DATA SEQUENCE LIMSLEERFS LEISDEDAQK LETVDDICRY IASKSSDA 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 P HA 0.000 4.423 4.420 0.004 0.000 0.216 1 P C 0.000 177.304 177.300 0.006 0.000 1.155 1 P CA 0.000 63.103 63.100 0.006 0.000 0.800 1 P CB 0.000 31.704 31.700 0.006 0.000 0.726 2 G N 1.224 110.027 108.800 0.006 0.000 1.875 2 G HA2 -0.040 3.922 3.960 0.004 0.000 0.218 2 G HA3 -0.040 3.923 3.960 0.006 0.000 0.218 2 G C -1.269 173.634 174.900 0.005 0.000 1.648 2 G CA 0.291 45.394 45.100 0.005 0.000 0.941 2 G HN -0.534 7.760 8.290 0.006 0.000 0.689 3 S N 2.010 117.712 115.700 0.003 0.000 2.665 3 S HA 0.232 4.705 4.470 0.004 0.000 0.240 3 S C 1.244 175.844 174.600 0.001 0.000 1.081 3 S CA -0.014 58.188 58.200 0.003 0.000 0.887 3 S CB 1.231 64.433 63.200 0.003 0.000 0.805 3 S HN -0.036 8.275 8.310 0.002 0.000 0.486 4 M N 1.488 121.088 119.600 -0.001 0.000 2.267 4 M HA -0.236 4.241 4.480 -0.003 0.000 0.263 4 M C -0.078 176.218 176.300 -0.007 0.000 1.063 4 M CA 1.408 56.706 55.300 -0.004 0.000 1.090 4 M CB 0.281 32.878 32.600 -0.004 0.000 1.392 4 M HN -0.637 7.653 8.290 0.000 0.000 0.422 5 V N -2.615 117.295 119.914 -0.006 0.000 2.999 5 V HA -0.079 4.032 4.120 -0.015 0.000 0.307 5 V C 0.290 176.376 176.094 -0.013 0.000 1.084 5 V CA 0.245 62.538 62.300 -0.011 0.000 1.155 5 V CB 0.220 32.039 31.823 -0.006 0.000 0.975 5 V HN -0.662 7.488 8.190 -0.003 0.039 0.490 6 S N 4.939 120.624 115.700 -0.025 0.000 2.671 6 S HA -0.197 4.263 4.470 -0.015 0.000 0.331 6 S C 0.737 175.331 174.600 -0.010 0.000 1.182 6 S CA 1.442 59.627 58.200 -0.025 0.000 1.276 6 S CB -0.320 62.847 63.200 -0.055 0.000 1.360 6 S HN 0.516 8.805 8.310 -0.035 0.000 0.563 7 E N 6.257 126.459 120.200 0.003 0.000 2.209 7 E HA -0.511 3.847 4.350 0.012 0.000 0.196 7 E C 1.859 178.476 176.600 0.028 0.000 0.993 7 E CA 3.826 60.234 56.400 0.014 0.000 0.819 7 E CB -0.000 29.709 29.700 0.014 0.000 0.745 7 E HN -0.215 8.147 8.360 0.002 0.000 0.477 8 E N -0.165 120.056 120.200 0.035 0.000 2.031 8 E HA -0.223 4.165 4.350 0.063 0.000 0.193 8 E C 2.408 179.074 176.600 0.109 0.000 0.994 8 E CA 2.882 59.323 56.400 0.068 0.000 0.800 8 E CB -0.448 29.298 29.700 0.077 0.000 0.752 8 E HN 0.241 8.588 8.360 0.025 0.028 0.447 9 I N -1.037 119.575 120.570 0.071 0.000 2.439 9 I HA -0.381 3.968 4.170 0.298 0.000 0.251 9 I C 1.731 177.867 176.117 0.033 0.000 1.139 9 I CA 2.267 63.591 61.300 0.040 0.000 1.438 9 I CB -0.531 37.285 38.000 -0.307 0.000 1.085 9 I HN -0.398 7.826 8.210 0.023 0.000 0.427 10 K N 1.183 121.590 120.400 0.011 0.000 2.074 10 K HA -0.353 3.968 4.320 0.003 0.000 0.209 10 K C 2.080 178.706 176.600 0.044 0.000 1.048 10 K CA 3.265 59.563 56.287 0.018 0.000 0.926 10 K CB -0.526 31.983 32.500 0.014 0.000 0.713 10 K HN 0.347 8.581 8.250 0.003 0.018 0.444 11 A N -2.798 120.058 122.820 0.059 0.000 1.969 11 A HA -0.157 4.191 4.320 0.047 0.000 0.218 11 A C 2.580 180.212 177.584 0.080 0.000 1.169 11 A CA 2.981 55.054 52.037 0.060 0.000 0.635 11 A CB -0.794 18.238 19.000 0.054 0.000 0.810 11 A HN -0.442 7.735 8.150 0.061 0.010 0.445 12 Q N -1.476 118.406 119.800 0.136 0.000 2.062 12 Q HA -0.216 4.194 4.340 0.116 0.000 0.196 12 Q C 2.700 178.791 176.000 0.153 0.000 0.967 12 Q CA 3.092 59.004 55.803 0.182 0.000 0.832 12 Q CB 0.271 29.252 28.738 0.405 0.000 0.899 12 Q HN -0.525 7.703 8.270 0.157 0.136 0.442 13 V N -2.631 117.360 119.914 0.128 0.000 2.343 13 V HA -0.468 3.705 4.120 0.088 0.000 0.247 13 V C 1.772 177.895 176.094 0.048 0.000 1.051 13 V CA 4.366 66.709 62.300 0.072 0.000 1.036 13 V CB -0.447 31.388 31.823 0.021 0.000 0.654 13 V HN 0.353 8.614 8.190 0.119 0.000 0.451 14 M N -1.410 118.218 119.600 0.047 0.000 2.200 14 M HA -0.243 4.262 4.480 0.041 0.000 0.265 14 M C 1.718 178.036 176.300 0.030 0.000 1.066 14 M CA 3.228 58.552 55.300 0.040 0.000 1.127 14 M CB -0.864 31.760 32.600 0.041 0.000 1.379 14 M HN -0.064 8.257 8.290 0.052 0.000 0.420 15 E N 0.204 120.425 120.200 0.034 0.000 2.106 15 E HA -0.329 4.029 4.350 0.013 0.000 0.192 15 E C 2.435 179.042 176.600 0.012 0.000 0.984 15 E CA 2.934 59.346 56.400 0.021 0.000 0.806 15 E CB -0.304 29.412 29.700 0.026 0.000 0.750 15 E HN -0.243 8.045 8.360 0.047 0.100 0.458 16 S N -0.509 115.205 115.700 0.022 0.000 2.371 16 S HA -0.199 4.273 4.470 0.002 0.000 0.224 16 S C 2.270 176.866 174.600 -0.007 0.000 1.029 16 S CA 3.189 61.395 58.200 0.010 0.000 0.978 16 S CB 0.111 63.327 63.200 0.027 0.000 0.833 16 S HN -0.273 8.047 8.310 0.040 0.015 0.466 17 V N 2.514 122.426 119.914 -0.004 0.000 2.261 17 V HA -0.478 3.627 4.120 -0.025 0.000 0.246 17 V C 1.634 177.702 176.094 -0.043 0.000 1.047 17 V CA 4.701 66.991 62.300 -0.017 0.000 1.015 17 V CB -0.237 31.592 31.823 0.010 0.000 0.642 17 V HN -0.189 8.008 8.190 0.010 0.000 0.446 18 I N -0.944 119.602 120.570 -0.039 0.000 2.113 18 I HA -0.553 3.550 4.170 -0.111 0.000 0.242 18 I C 2.278 178.353 176.117 -0.070 0.000 1.064 18 I CA 4.314 65.574 61.300 -0.067 0.000 1.320 18 I CB -0.419 37.558 38.000 -0.038 0.000 1.028 18 I HN -0.004 8.197 8.210 -0.016 0.000 0.406 19 G N -2.854 105.920 108.800 -0.043 0.000 2.484 19 G HA2 -0.245 3.689 3.960 -0.043 0.000 0.218 19 G HA3 -0.245 3.698 3.960 -0.029 0.000 0.218 19 G C 0.325 175.201 174.900 -0.040 0.000 1.130 19 G CA 1.399 46.476 45.100 -0.039 0.000 0.784 19 G HN -0.525 7.747 8.290 -0.031 0.000 0.543 20 C N -0.215 119.061 119.300 -0.041 0.000 2.432 20 C HA -0.209 4.234 4.460 -0.028 0.000 0.277 20 C C 0.888 175.852 174.990 -0.042 0.000 1.249 20 C CA 2.457 61.453 59.018 -0.036 0.000 1.725 20 C CB 0.231 27.951 27.740 -0.034 0.000 2.028 20 C HN -0.174 7.886 8.230 -0.040 0.146 0.477 21 L N -8.049 113.133 121.223 -0.068 0.000 2.728 21 L HA 0.299 4.693 4.340 -0.052 -0.085 0.238 21 L C -1.004 175.799 176.870 -0.110 0.000 1.143 21 L CA -1.052 53.737 54.840 -0.085 0.000 0.937 21 L CB 0.228 42.217 42.059 -0.117 0.000 1.225 21 L HN -0.536 7.644 8.230 -0.082 0.000 0.507 22 K N -1.935 118.407 120.400 -0.097 0.000 5.728 22 K HA -0.415 3.925 4.320 -0.076 -0.065 0.427 22 K C -1.141 175.382 176.600 -0.129 0.000 1.056 22 K CA 0.603 56.836 56.287 -0.089 0.000 1.274 22 K CB -2.239 30.226 32.500 -0.060 0.000 1.831 22 K HN -0.399 7.609 8.250 -0.083 0.192 0.384 23 L N 1.334 122.464 121.223 -0.154 0.000 2.379 23 L HA 0.031 4.229 4.340 -0.238 0.000 0.269 23 L C -0.319 176.493 176.870 -0.096 0.000 1.084 23 L CA -1.474 53.252 54.840 -0.189 0.000 0.802 23 L CB 0.639 42.549 42.059 -0.248 0.000 1.175 23 L HN -0.217 7.935 8.230 -0.131 0.000 0.448 24 N N 0.438 119.097 118.700 -0.069 0.000 2.530 24 N HA 0.127 4.851 4.740 -0.028 0.000 0.283 24 N C -0.013 175.493 175.510 -0.005 0.000 1.238 24 N CA -1.511 51.523 53.050 -0.027 0.000 0.971 24 N CB 1.633 40.113 38.487 -0.012 0.000 1.195 24 N HN -0.216 8.114 8.380 -0.084 0.000 0.583 25 D N 0.912 121.314 120.400 0.004 0.000 2.133 25 D HA -0.356 4.291 4.640 0.012 0.000 0.195 25 D C 1.839 178.156 176.300 0.028 0.000 0.997 25 D CA 4.017 58.025 54.000 0.013 0.000 0.840 25 D CB -0.437 40.370 40.800 0.012 0.000 0.947 25 D HN 0.426 8.796 8.370 0.001 0.000 0.452 26 E N -0.815 119.406 120.200 0.034 0.000 2.031 26 E HA -0.341 4.036 4.350 0.045 0.000 0.193 26 E C 1.986 178.638 176.600 0.086 0.000 0.994 26 E CA 3.196 59.627 56.400 0.052 0.000 0.800 26 E CB -0.425 29.305 29.700 0.051 0.000 0.752 26 E HN 0.123 8.490 8.360 0.026 0.008 0.447 27 Q N -2.192 117.670 119.800 0.104 0.000 2.096 27 Q HA -0.247 4.286 4.340 0.321 0.000 0.204 27 Q C 2.104 178.213 176.000 0.182 0.000 0.982 27 Q CA 2.502 58.427 55.803 0.203 0.000 0.850 27 Q CB -0.757 28.025 28.738 0.073 0.000 0.901 27 Q HN 0.262 8.573 8.270 0.068 0.000 0.422 28 K N -2.962 117.487 120.400 0.082 0.000 2.288 28 K HA -0.135 4.237 4.320 0.086 0.000 0.201 28 K C 1.854 178.497 176.600 0.071 0.000 1.048 28 K CA 2.162 58.490 56.287 0.069 0.000 0.956 28 K CB -0.126 32.391 32.500 0.029 0.000 0.746 28 K HN 0.101 8.371 8.250 0.048 0.008 0.461 29 Q N -2.193 117.648 119.800 0.067 0.000 2.354 29 Q HA -0.075 4.291 4.340 0.044 0.000 0.203 29 Q C 1.355 177.389 176.000 0.056 0.000 0.933 29 Q CA 1.901 57.735 55.803 0.052 0.000 0.901 29 Q CB 1.188 29.950 28.738 0.040 0.000 1.007 29 Q HN -0.541 7.602 8.270 0.070 0.169 0.495 30 I N -7.310 113.308 120.570 0.080 0.000 3.889 30 I HA 0.159 4.352 4.170 0.038 0.000 0.332 30 I C -1.173 174.985 176.117 0.068 0.000 1.493 30 I CA -0.825 60.512 61.300 0.062 0.000 1.158 30 I CB -0.047 37.986 38.000 0.056 0.000 1.117 30 I HN -0.414 7.715 8.210 0.107 0.146 0.411 31 L N 0.199 121.486 121.223 0.106 0.000 2.375 31 L HA 0.191 4.593 4.340 0.103 0.000 0.268 31 L C -0.636 176.271 176.870 0.062 0.000 1.058 31 L CA -0.029 54.884 54.840 0.123 0.000 0.803 31 L CB 1.173 43.350 42.059 0.198 0.000 1.212 31 L HN -0.769 7.442 8.230 0.102 0.080 0.451 32 S N 0.962 116.690 115.700 0.046 0.000 2.565 32 S HA 0.173 4.663 4.470 0.033 0.000 0.269 32 S C 0.603 175.221 174.600 0.030 0.000 1.153 32 S CA -0.864 57.353 58.200 0.028 0.000 0.835 32 S CB 2.556 65.760 63.200 0.006 0.000 1.122 32 S HN -0.374 7.967 8.310 0.052 0.000 0.462 33 G N 1.028 109.843 108.800 0.025 0.000 2.422 33 G HA2 -0.120 3.861 3.960 0.035 0.000 0.218 33 G HA3 -0.120 3.853 3.960 0.022 0.000 0.218 33 G C 0.075 174.986 174.900 0.018 0.000 1.140 33 G CA 2.001 47.116 45.100 0.026 0.000 0.775 33 G HN 0.407 8.710 8.290 0.022 0.000 0.545 34 T N -1.270 113.289 114.554 0.008 0.000 3.284 34 T HA 0.141 4.494 4.350 0.005 0.000 0.249 34 T C -0.741 173.951 174.700 -0.014 0.000 0.944 34 T CA -1.043 61.057 62.100 0.000 0.000 0.919 34 T CB -0.953 67.913 68.868 -0.003 0.000 1.089 34 T HN -0.476 7.745 8.240 0.006 0.022 0.576 35 T N 4.436 118.980 114.554 -0.016 0.000 2.892 35 T HA 0.035 4.347 4.350 -0.063 0.000 0.311 35 T C -1.716 172.956 174.700 -0.046 0.000 1.033 35 T CA -0.418 61.649 62.100 -0.054 0.000 0.991 35 T CB 1.858 70.671 68.868 -0.093 0.000 0.981 35 T HN -0.750 7.397 8.240 0.002 0.094 0.457 36 N N 7.424 126.097 118.700 -0.045 0.000 2.394 36 N HA -0.246 4.640 4.740 0.029 -0.129 0.282 36 N C 0.972 176.472 175.510 -0.016 0.000 1.351 36 N CA 0.191 53.234 53.050 -0.011 0.000 0.936 36 N CB -0.288 38.187 38.487 -0.021 0.000 1.274 36 N HN 0.516 8.866 8.380 -0.051 0.000 0.489 37 L N 3.408 124.684 121.223 0.089 0.000 2.456 37 L HA -0.252 4.189 4.340 0.167 0.000 0.224 37 L C 0.574 177.600 176.870 0.261 0.000 1.148 37 L CA 2.180 57.165 54.840 0.243 0.000 0.825 37 L CB -0.873 41.396 42.059 0.350 0.000 0.937 37 L HN 0.112 8.409 8.230 0.112 0.000 0.450 38 A N -1.786 121.134 122.820 0.167 0.000 1.878 38 A HA -0.200 4.235 4.320 0.192 0.000 0.213 38 A C 1.535 179.147 177.584 0.046 0.000 1.192 38 A CA 2.961 55.072 52.037 0.123 0.000 0.619 38 A CB -0.328 18.686 19.000 0.023 0.000 0.837 38 A HN -0.081 8.376 8.150 0.131 -0.229 0.446 39 K N -2.459 117.941 120.400 -0.001 0.000 2.078 39 K HA -0.229 4.078 4.320 -0.022 0.000 0.203 39 K C 1.471 178.042 176.600 -0.048 0.000 1.043 39 K CA 2.457 58.726 56.287 -0.029 0.000 0.960 39 K CB -0.254 32.218 32.500 -0.046 0.000 0.761 39 K HN -0.582 7.849 8.250 -0.003 -0.183 0.448 40 D N -1.283 119.046 120.400 -0.119 0.000 2.108 40 D HA -0.249 4.279 4.640 -0.185 0.000 0.190 40 D C 1.594 177.768 176.300 -0.211 0.000 0.995 40 D CA 2.821 56.671 54.000 -0.250 0.000 0.834 40 D CB 0.112 40.623 40.800 -0.482 0.000 0.967 40 D HN -0.229 8.074 8.370 -0.112 0.000 0.446 41 F N -4.572 115.390 119.950 0.020 0.000 2.802 41 F HA -0.018 4.519 4.527 0.017 0.000 0.300 41 F C -0.351 175.461 175.800 0.019 0.000 1.168 41 F CA 0.480 58.493 58.000 0.021 0.000 1.433 41 F CB 0.069 39.087 39.000 0.030 0.000 1.115 41 F HN -0.478 7.711 8.300 -0.186 0.000 0.582 42 N N -1.448 117.337 118.700 0.142 0.000 2.725 42 N HA -0.448 4.452 4.740 0.049 -0.130 0.251 42 N C -0.743 174.828 175.510 0.103 0.000 1.031 42 N CA 0.693 53.795 53.050 0.087 0.000 0.720 42 N CB -1.193 37.331 38.487 0.061 0.000 0.930 42 N HN 0.003 8.295 8.380 0.084 0.139 0.543 43 L N -2.317 118.989 121.223 0.140 0.000 2.499 43 L HA -0.201 4.211 4.340 0.120 0.000 0.281 43 L C -0.064 176.858 176.870 0.087 0.000 1.234 43 L CA 0.624 55.544 54.840 0.133 0.000 0.839 43 L CB 0.287 42.464 42.059 0.196 0.000 1.104 43 L HN -0.505 7.826 8.230 0.169 0.000 0.500 44 D N -0.396 120.052 120.400 0.080 0.000 2.313 44 D HA 0.106 4.768 4.640 0.036 0.000 0.247 44 D C 1.071 177.417 176.300 0.076 0.000 1.094 44 D CA -0.519 53.515 54.000 0.057 0.000 0.925 44 D CB 1.931 42.758 40.800 0.045 0.000 1.188 44 D HN -0.054 8.366 8.370 0.083 0.000 0.430 45 S N 2.977 118.703 115.700 0.044 0.000 2.419 45 S HA -0.329 4.169 4.470 0.047 0.000 0.235 45 S C 1.571 176.232 174.600 0.101 0.000 1.019 45 S CA 2.945 61.178 58.200 0.055 0.000 0.982 45 S CB 0.019 63.229 63.200 0.017 0.000 0.789 45 S HN 0.275 8.599 8.310 0.023 0.000 0.490 46 L N -0.267 121.002 121.223 0.076 0.000 2.044 46 L HA -0.273 4.105 4.340 0.064 0.000 0.205 46 L C 1.939 178.858 176.870 0.081 0.000 1.075 46 L CA 2.998 57.878 54.840 0.067 0.000 0.747 46 L CB -0.616 41.469 42.059 0.043 0.000 0.903 46 L HN -0.354 7.873 8.230 0.060 0.039 0.435 47 D N -1.249 119.204 120.400 0.089 0.000 2.104 47 D HA -0.304 4.363 4.640 0.045 0.000 0.194 47 D C 2.229 178.593 176.300 0.106 0.000 0.994 47 D CA 3.684 57.732 54.000 0.080 0.000 0.830 47 D CB -0.375 40.473 40.800 0.080 0.000 0.959 47 D HN -0.687 7.734 8.370 0.085 0.000 0.452 48 F N 0.542 120.499 119.950 0.011 0.000 2.091 48 F HA -0.405 4.131 4.527 0.015 0.000 0.299 48 F C 1.574 177.377 175.800 0.007 0.000 1.103 48 F CA 3.588 61.595 58.000 0.011 0.000 1.228 48 F CB 0.199 39.204 39.000 0.008 0.000 0.984 48 F HN -0.330 8.147 8.300 0.296 0.000 0.477 49 V N -1.389 118.621 119.914 0.159 0.000 2.255 49 V HA -0.624 3.546 4.120 0.082 0.000 0.247 49 V C 2.121 178.206 176.094 -0.015 0.000 1.051 49 V CA 4.590 66.932 62.300 0.069 0.000 1.018 49 V CB -0.913 30.957 31.823 0.078 0.000 0.641 49 V HN -0.733 7.586 8.190 0.220 0.003 0.445 50 D N -0.208 120.188 120.400 -0.007 0.000 2.178 50 D HA -0.241 4.390 4.640 -0.016 0.000 0.201 50 D C 2.943 179.207 176.300 -0.060 0.000 0.980 50 D CA 3.481 57.467 54.000 -0.023 0.000 0.842 50 D CB -0.417 40.377 40.800 -0.009 0.000 0.948 50 D HN -0.637 7.746 8.370 0.021 0.000 0.472 51 L N -0.208 120.948 121.223 -0.113 0.000 1.988 51 L HA -0.303 3.977 4.340 -0.101 0.000 0.207 51 L C 2.133 178.891 176.870 -0.187 0.000 1.071 51 L CA 3.449 58.190 54.840 -0.166 0.000 0.744 51 L CB 0.295 42.194 42.059 -0.268 0.000 0.893 51 L HN -0.234 7.805 8.230 -0.108 0.126 0.433 52 I N -3.841 116.555 120.570 -0.290 0.000 2.264 52 I HA -0.605 3.438 4.170 -0.212 0.000 0.248 52 I C 2.079 178.146 176.117 -0.083 0.000 1.111 52 I CA 3.605 64.776 61.300 -0.215 0.000 1.382 52 I CB -0.489 37.370 38.000 -0.236 0.000 1.060 52 I HN 0.000 7.969 8.210 -0.402 0.000 0.418 53 M N 0.599 120.162 119.600 -0.061 0.000 2.175 53 M HA -0.250 4.391 4.480 -0.006 -0.164 0.264 53 M C 2.809 179.105 176.300 -0.006 0.000 1.063 53 M CA 3.822 59.110 55.300 -0.019 0.000 1.119 53 M CB -0.281 32.311 32.600 -0.012 0.000 1.377 53 M HN 0.102 8.332 8.290 -0.081 0.012 0.415 54 S N 1.501 117.191 115.700 -0.016 0.000 2.348 54 S HA -0.309 4.160 4.470 -0.002 0.000 0.221 54 S C 2.222 176.842 174.600 0.034 0.000 1.033 54 S CA 3.569 61.768 58.200 -0.001 0.000 1.010 54 S CB -0.110 63.084 63.200 -0.011 0.000 0.891 54 S HN -0.151 7.949 8.310 -0.037 0.187 0.442 55 L N 0.481 121.734 121.223 0.050 0.000 2.093 55 L HA -0.370 4.103 4.340 0.222 0.000 0.208 55 L C 1.237 178.216 176.870 0.182 0.000 1.085 55 L CA 3.202 58.132 54.840 0.149 0.000 0.755 55 L CB -0.248 41.870 42.059 0.098 0.000 0.904 55 L HN -0.062 8.171 8.230 0.006 0.000 0.435 56 E N -0.105 120.152 120.200 0.095 0.000 2.038 56 E HA -0.441 3.984 4.350 0.125 0.000 0.195 56 E C 2.128 178.785 176.600 0.095 0.000 1.000 56 E CA 3.649 60.107 56.400 0.097 0.000 0.803 56 E CB -0.043 29.689 29.700 0.054 0.000 0.750 56 E HN -0.044 8.333 8.360 0.048 0.012 0.448 57 E N -2.731 117.503 120.200 0.057 0.000 2.208 57 E HA -0.221 4.148 4.350 0.032 0.000 0.193 57 E C 2.059 178.666 176.600 0.011 0.000 0.988 57 E CA 2.178 58.596 56.400 0.030 0.000 0.828 57 E CB -0.219 29.487 29.700 0.010 0.000 0.763 57 E HN -0.237 8.149 8.360 0.044 0.000 0.478 58 R N -0.424 120.086 120.500 0.016 0.000 2.070 58 R HA -0.213 4.045 4.340 -0.137 0.000 0.232 58 R C 1.868 178.042 176.300 -0.209 0.000 1.138 58 R CA 2.357 58.394 56.100 -0.104 0.000 0.936 58 R CB 0.333 30.584 30.300 -0.083 0.000 0.839 58 R HN -0.290 7.902 8.270 0.057 0.112 0.429 59 F N -3.372 116.578 119.950 0.002 0.000 2.660 59 F HA 0.013 4.540 4.527 -0.001 0.000 0.302 59 F C -0.729 175.073 175.800 0.003 0.000 1.103 59 F CA -0.092 57.909 58.000 0.002 0.000 1.340 59 F CB 0.463 39.466 39.000 0.005 0.000 1.048 59 F HN -0.440 8.078 8.300 0.363 0.000 0.551 60 S N -3.307 112.468 115.700 0.125 0.000 3.533 60 S HA -0.386 4.160 4.470 0.062 -0.038 0.347 60 S C -0.405 174.253 174.600 0.097 0.000 1.101 60 S CA 0.592 58.841 58.200 0.082 0.000 1.009 60 S CB -1.620 61.609 63.200 0.048 0.000 0.916 60 S HN -0.680 7.467 8.310 0.092 0.218 0.496 61 L N -0.659 120.644 121.223 0.133 0.000 2.453 61 L HA 0.072 4.461 4.340 0.081 0.000 0.261 61 L C -1.020 175.909 176.870 0.097 0.000 1.179 61 L CA 0.249 55.154 54.840 0.108 0.000 0.813 61 L CB 1.705 43.837 42.059 0.123 0.000 1.110 61 L HN -0.691 7.615 8.230 0.176 0.030 0.466 62 E N 3.748 124.004 120.200 0.092 0.000 2.042 62 E HA 0.102 4.499 4.350 0.078 0.000 0.260 62 E C -1.171 175.515 176.600 0.143 0.000 0.975 62 E CA -0.558 55.898 56.400 0.092 0.000 0.799 62 E CB -0.060 29.680 29.700 0.065 0.000 1.131 62 E HN 0.196 8.601 8.360 0.076 0.000 0.423 63 I N 5.203 125.848 120.570 0.126 0.000 2.428 63 I HA 0.159 4.443 4.170 0.190 0.000 0.296 63 I C 0.063 176.214 176.117 0.058 0.000 0.985 63 I CA -0.574 60.793 61.300 0.110 0.000 1.260 63 I CB 1.754 39.782 38.000 0.046 0.000 1.389 63 I HN 0.143 8.410 8.210 0.096 0.000 0.484 64 S N 5.526 121.249 115.700 0.037 0.000 2.786 64 S HA 0.232 4.722 4.470 0.033 0.000 0.307 64 S C -0.139 174.467 174.600 0.009 0.000 1.121 64 S CA -0.958 57.259 58.200 0.028 0.000 0.975 64 S CB 1.666 64.889 63.200 0.038 0.000 1.220 64 S HN -0.202 8.317 8.310 0.026 -0.194 0.550 65 D N 0.719 121.128 120.400 0.015 0.000 2.137 65 D HA -0.125 4.530 4.640 0.025 0.000 0.202 65 D C 2.192 178.495 176.300 0.005 0.000 0.970 65 D CA 2.680 56.690 54.000 0.016 0.000 0.837 65 D CB 0.285 41.095 40.800 0.017 0.000 0.981 65 D HN 0.342 8.724 8.370 0.019 0.000 0.475 66 E N -2.292 117.909 120.200 0.001 0.000 2.158 66 E HA -0.272 4.074 4.350 -0.007 0.000 0.191 66 E C 1.155 177.740 176.600 -0.025 0.000 0.982 66 E CA 2.518 58.915 56.400 -0.005 0.000 0.823 66 E CB 0.060 29.764 29.700 0.005 0.000 0.766 66 E HN 0.109 8.474 8.360 0.008 0.000 0.468 67 D N -0.898 119.476 120.400 -0.043 0.000 2.104 67 D HA -0.221 4.367 4.640 -0.086 0.000 0.194 67 D C 1.709 177.882 176.300 -0.211 0.000 0.994 67 D CA 2.757 56.675 54.000 -0.137 0.000 0.830 67 D CB -0.950 39.740 40.800 -0.182 0.000 0.959 67 D HN -0.173 8.185 8.370 -0.021 0.000 0.452 68 A N -1.299 121.444 122.820 -0.128 0.000 2.067 68 A HA -0.154 4.102 4.320 -0.106 0.000 0.219 68 A C 2.304 179.896 177.584 0.013 0.000 1.158 68 A CA 2.407 54.423 52.037 -0.035 0.000 0.661 68 A CB -0.646 18.418 19.000 0.105 0.000 0.801 68 A HN -0.547 7.552 8.150 -0.085 0.000 0.452 69 Q N -1.952 117.837 119.800 -0.018 0.000 2.297 69 Q HA -0.238 4.080 4.340 -0.036 0.000 0.208 69 Q C 1.091 177.075 176.000 -0.028 0.000 0.981 69 Q CA 2.463 58.250 55.803 -0.026 0.000 0.876 69 Q CB 0.133 28.857 28.738 -0.024 0.000 0.921 69 Q HN -0.194 7.902 8.270 -0.027 0.159 0.446 70 K N -4.621 115.760 120.400 -0.031 0.000 2.414 70 K HA 0.091 4.402 4.320 -0.014 0.000 0.204 70 K C -1.024 175.567 176.600 -0.015 0.000 1.026 70 K CA -0.284 55.991 56.287 -0.020 0.000 1.108 70 K CB 0.969 33.462 32.500 -0.011 0.000 0.855 70 K HN -0.644 7.533 8.250 -0.050 0.043 0.517 71 L N 1.249 122.468 121.223 -0.006 0.000 2.366 71 L HA 0.171 4.522 4.340 0.018 0.000 0.266 71 L C -1.112 175.842 176.870 0.139 0.000 1.010 71 L CA -0.388 54.467 54.840 0.025 0.000 0.879 71 L CB 0.339 42.360 42.059 -0.062 0.000 1.228 71 L HN 0.000 8.015 8.230 -0.000 0.215 0.439 72 E N 0.796 121.058 120.200 0.104 0.000 2.441 72 E HA 0.085 4.594 4.350 0.265 0.000 0.207 72 E C -0.264 176.409 176.600 0.122 0.000 0.803 72 E CA -0.005 56.476 56.400 0.135 0.000 1.240 72 E CB 1.257 30.976 29.700 0.031 0.000 1.233 72 E HN 0.245 8.641 8.360 0.061 0.000 0.590 73 T N -2.971 111.625 114.554 0.070 0.000 2.899 73 T HA 0.127 4.511 4.350 0.057 0.000 0.284 73 T C 1.249 175.984 174.700 0.059 0.000 1.004 73 T CA -1.621 60.511 62.100 0.055 0.000 1.043 73 T CB 1.614 70.499 68.868 0.028 0.000 1.013 73 T HN -0.614 7.659 8.240 0.054 0.000 0.518 74 V N 2.239 122.186 119.914 0.055 0.000 2.261 74 V HA -0.471 3.680 4.120 0.052 0.000 0.246 74 V C 1.400 177.514 176.094 0.034 0.000 1.047 74 V CA 4.460 66.789 62.300 0.049 0.000 1.015 74 V CB -0.643 31.212 31.823 0.053 0.000 0.642 74 V HN 0.452 8.672 8.190 0.052 0.000 0.446 75 D N -1.321 119.097 120.400 0.029 0.000 2.116 75 D HA -0.395 4.256 4.640 0.018 0.000 0.193 75 D C 1.683 178.000 176.300 0.029 0.000 0.998 75 D CA 4.305 58.318 54.000 0.023 0.000 0.836 75 D CB 0.036 40.847 40.800 0.018 0.000 0.951 75 D HN 0.314 8.610 8.370 0.029 0.092 0.449 76 D N -0.590 119.831 120.400 0.034 0.000 2.092 76 D HA -0.274 4.394 4.640 0.047 0.000 0.193 76 D C 2.544 178.881 176.300 0.062 0.000 0.994 76 D CA 3.270 57.297 54.000 0.045 0.000 0.828 76 D CB -0.257 40.567 40.800 0.039 0.000 0.963 76 D HN -0.645 7.744 8.370 0.032 0.000 0.450 77 I N -0.089 120.509 120.570 0.047 0.000 2.099 77 I HA -0.525 3.669 4.170 0.040 0.000 0.239 77 I C 1.942 178.091 176.117 0.053 0.000 1.066 77 I CA 4.144 65.469 61.300 0.042 0.000 1.324 77 I CB -0.024 37.984 38.000 0.013 0.000 1.037 77 I HN -0.086 8.150 8.210 0.043 0.000 0.401 78 C N -1.089 118.221 119.300 0.017 0.000 2.403 78 C HA -0.431 3.994 4.460 -0.058 0.000 0.277 78 C C 2.094 177.074 174.990 -0.016 0.000 1.248 78 C CA 3.836 62.842 59.018 -0.020 0.000 1.762 78 C CB -1.362 26.367 27.740 -0.017 0.000 2.014 78 C HN 0.366 8.607 8.230 0.019 0.000 0.486 79 R N -0.086 120.426 120.500 0.020 0.000 2.073 79 R HA -0.312 4.021 4.340 -0.011 0.000 0.234 79 R C 2.099 178.415 176.300 0.027 0.000 1.134 79 R CA 3.096 59.206 56.100 0.017 0.000 0.952 79 R CB -0.634 29.686 30.300 0.033 0.000 0.850 79 R HN 0.120 8.319 8.270 0.032 0.090 0.433 80 Y N 0.750 121.023 120.300 -0.046 0.000 2.224 80 Y HA -0.296 4.234 4.550 -0.033 0.000 0.289 80 Y C 2.467 178.324 175.900 -0.071 0.000 1.146 80 Y CA 3.512 61.586 58.100 -0.044 0.000 1.182 80 Y CB -0.004 38.438 38.460 -0.029 0.000 0.983 80 Y HN -0.273 8.122 8.280 0.192 0.000 0.524 81 I N -2.340 118.240 120.570 0.016 0.000 2.353 81 I HA -0.578 3.498 4.170 -0.156 0.000 0.248 81 I C 1.651 177.629 176.117 -0.231 0.000 1.119 81 I CA 3.050 64.263 61.300 -0.145 0.000 1.417 81 I CB -0.239 37.636 38.000 -0.208 0.000 1.078 81 I HN -0.115 8.148 8.210 0.105 0.010 0.421 82 A N -0.021 122.695 122.820 -0.172 0.000 1.873 82 A HA -0.257 3.965 4.320 -0.163 0.000 0.215 82 A C 2.253 179.758 177.584 -0.132 0.000 1.186 82 A CA 2.817 54.768 52.037 -0.144 0.000 0.616 82 A CB -0.682 18.262 19.000 -0.093 0.000 0.823 82 A HN 0.279 8.169 8.150 -0.122 0.186 0.442 83 S N -2.332 113.282 115.700 -0.143 0.000 2.420 83 S HA -0.304 4.107 4.470 -0.098 0.000 0.237 83 S C 1.158 175.659 174.600 -0.164 0.000 1.023 83 S CA 2.576 60.692 58.200 -0.141 0.000 0.991 83 S CB 0.019 63.127 63.200 -0.154 0.000 0.792 83 S HN -0.074 8.152 8.310 -0.139 0.000 0.488 84 K N -1.553 118.716 120.400 -0.218 0.000 2.186 84 K HA -0.011 4.207 4.320 -0.171 0.000 0.202 84 K C 0.112 176.650 176.600 -0.104 0.000 1.052 84 K CA 0.786 56.962 56.287 -0.185 0.000 0.965 84 K CB -0.056 32.303 32.500 -0.235 0.000 0.746 84 K HN -0.459 7.494 8.250 -0.258 0.143 0.457 85 S N -1.397 114.244 115.700 -0.098 0.000 2.632 85 S HA -0.088 4.371 4.470 -0.017 0.000 0.267 85 S C 0.028 174.607 174.600 -0.035 0.000 1.193 85 S CA -0.546 57.626 58.200 -0.046 0.000 1.003 85 S CB 1.310 64.483 63.200 -0.045 0.000 1.073 85 S HN -0.493 7.617 8.310 -0.133 0.120 0.553 86 S N -1.038 114.655 115.700 -0.011 0.000 2.545 86 S HA 0.069 4.528 4.470 -0.018 0.000 0.232 86 S C -0.144 174.452 174.600 -0.007 0.000 1.070 86 S CA 0.117 58.311 58.200 -0.009 0.000 0.923 86 S CB 0.345 63.545 63.200 0.001 0.000 0.806 86 S HN 0.108 8.421 8.310 0.006 0.000 0.506 87 D N 3.722 124.123 120.400 0.002 0.000 2.493 87 D HA -0.057 4.587 4.640 0.006 0.000 0.240 87 D C -0.072 176.223 176.300 -0.008 0.000 1.142 87 D CA 0.699 54.702 54.000 0.004 0.000 0.872 87 D CB 0.977 41.788 40.800 0.019 0.000 1.173 87 D HN -0.257 8.119 8.370 0.011 0.000 0.467 88 A N 0.000 122.816 122.820 -0.006 0.000 2.254 88 A HA 0.000 4.310 4.320 -0.016 0.000 0.244 88 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 88 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 88 A HN 0.000 8.149 8.150 -0.002 0.000 0.486