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 1zfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N -0.840 114.862 115.700 0.005 0.000 2.575 2 S HA 0.276 4.749 4.470 0.006 0.000 0.237 2 S C 1.031 175.635 174.600 0.006 0.000 0.975 2 S CA -0.611 57.593 58.200 0.006 0.000 0.960 2 S CB 0.553 63.758 63.200 0.008 0.000 0.822 2 S HN 0.153 8.466 8.310 0.005 0.000 0.472 3 E N 1.694 121.897 120.200 0.004 0.000 2.051 3 E HA -0.313 4.040 4.350 0.005 0.000 0.192 3 E C 1.674 178.275 176.600 0.001 0.000 0.991 3 E CA 3.096 59.498 56.400 0.003 0.000 0.799 3 E CB -0.319 29.381 29.700 -0.000 0.000 0.748 3 E HN 0.441 8.719 8.360 0.003 0.083 0.449 4 L N -1.992 119.231 121.223 -0.000 0.000 2.072 4 L HA -0.245 4.092 4.340 -0.005 0.000 0.205 4 L C 1.429 178.302 176.870 0.004 0.000 1.079 4 L CA 2.288 57.127 54.840 -0.002 0.000 0.752 4 L CB -0.086 41.969 42.059 -0.006 0.000 0.906 4 L HN -0.257 7.973 8.230 -0.001 0.000 0.436 5 E N -1.672 118.532 120.200 0.006 0.000 2.072 5 E HA -0.384 3.973 4.350 0.012 0.000 0.191 5 E C 1.805 178.415 176.600 0.017 0.000 0.985 5 E CA 3.030 59.437 56.400 0.012 0.000 0.801 5 E CB -0.346 29.361 29.700 0.011 0.000 0.750 5 E HN 0.212 8.514 8.360 0.005 0.061 0.452 6 T N 0.864 115.428 114.554 0.015 0.000 2.929 6 T HA -0.229 4.136 4.350 0.024 0.000 0.271 6 T C 1.043 175.757 174.700 0.023 0.000 1.085 6 T CA 4.388 66.500 62.100 0.020 0.000 1.125 6 T CB -0.265 68.612 68.868 0.016 0.000 0.874 6 T HN 0.656 8.756 8.240 0.011 0.147 0.494 7 A N 0.657 123.488 122.820 0.018 0.000 1.929 7 A HA -0.117 4.215 4.320 0.019 0.000 0.216 7 A C 1.487 179.091 177.584 0.033 0.000 1.176 7 A CA 2.891 54.940 52.037 0.019 0.000 0.628 7 A CB -0.970 18.033 19.000 0.005 0.000 0.816 7 A HN -0.458 7.518 8.150 0.013 0.181 0.444 8 M N -1.351 118.269 119.600 0.034 0.000 2.236 8 M HA -0.281 4.231 4.480 0.054 0.000 0.266 8 M C 1.939 178.278 176.300 0.065 0.000 1.070 8 M CA 3.322 58.651 55.300 0.048 0.000 1.137 8 M CB 0.182 32.806 32.600 0.038 0.000 1.378 8 M HN -0.540 7.649 8.290 0.026 0.116 0.426 9 E N -1.295 118.938 120.200 0.056 0.000 2.106 9 E HA -0.350 4.044 4.350 0.073 0.000 0.192 9 E C 2.174 178.818 176.600 0.073 0.000 0.984 9 E CA 2.847 59.284 56.400 0.063 0.000 0.806 9 E CB -0.186 29.542 29.700 0.046 0.000 0.750 9 E HN -0.404 7.982 8.360 0.044 0.000 0.458 10 T N 1.109 115.702 114.554 0.065 0.000 2.732 10 T HA -0.219 4.171 4.350 0.066 0.000 0.261 10 T C 1.793 176.549 174.700 0.093 0.000 1.040 10 T CA 4.167 66.309 62.100 0.069 0.000 1.145 10 T CB 0.008 68.908 68.868 0.053 0.000 0.866 10 T HN -0.469 7.804 8.240 0.054 0.000 0.427 11 L N -1.451 119.833 121.223 0.102 0.000 2.191 11 L HA -0.214 4.213 4.340 0.144 0.000 0.212 11 L C 2.004 178.971 176.870 0.162 0.000 1.103 11 L CA 3.205 58.131 54.840 0.144 0.000 0.769 11 L CB -0.849 41.306 42.059 0.159 0.000 0.908 11 L HN -0.720 7.561 8.230 0.086 0.000 0.438 12 I N -0.800 119.852 120.570 0.136 0.000 2.439 12 I HA -0.550 3.627 4.170 0.013 0.000 0.251 12 I C 1.956 178.191 176.117 0.196 0.000 1.139 12 I CA 3.769 65.145 61.300 0.127 0.000 1.438 12 I CB -0.730 37.357 38.000 0.146 0.000 1.085 12 I HN -0.528 7.733 8.210 0.123 0.023 0.427 13 N N -0.023 118.771 118.700 0.157 0.000 2.135 13 N HA -0.188 4.658 4.740 0.177 0.000 0.186 13 N C 2.269 177.840 175.510 0.103 0.000 1.027 13 N CA 3.315 56.447 53.050 0.136 0.000 0.849 13 N CB 0.071 38.610 38.487 0.087 0.000 1.002 13 N HN -0.586 7.773 8.380 0.130 0.099 0.425 14 V N -2.486 117.494 119.914 0.109 0.000 2.515 14 V HA -0.385 3.798 4.120 0.105 0.000 0.250 14 V C 1.099 177.256 176.094 0.105 0.000 1.058 14 V CA 3.369 65.746 62.300 0.128 0.000 1.064 14 V CB -1.383 30.532 31.823 0.155 0.000 0.675 14 V HN -0.419 7.841 8.190 0.117 0.000 0.461 15 F N 2.152 122.031 119.950 -0.118 0.000 2.134 15 F HA -0.385 3.979 4.527 -0.271 0.000 0.299 15 F C 1.146 176.693 175.800 -0.422 0.000 1.097 15 F CA 3.727 61.513 58.000 -0.358 0.000 1.264 15 F CB 0.177 38.764 39.000 -0.689 0.000 1.001 15 F HN -0.574 7.731 8.300 0.171 0.098 0.479 16 H N -3.490 115.416 119.070 -0.273 0.000 2.539 16 H HA 0.014 4.205 4.556 -0.610 0.000 0.267 16 H C 0.612 175.778 175.328 -0.270 0.000 0.982 16 H CA 1.402 57.240 56.048 -0.351 0.000 1.146 16 H CB -0.108 29.573 29.762 -0.136 0.000 1.382 16 H HN -0.399 7.748 8.280 -0.041 0.108 0.577 17 A N -1.367 121.370 122.820 -0.139 0.000 1.935 17 A HA -0.143 4.060 4.320 -0.195 0.000 0.214 17 A C 0.874 178.201 177.584 -0.427 0.000 1.178 17 A CA 2.184 54.072 52.037 -0.249 0.000 0.640 17 A CB -0.025 18.822 19.000 -0.255 0.000 0.825 17 A HN -0.809 7.061 8.150 -0.102 0.219 0.447 18 H N -3.791 115.162 119.070 -0.195 0.000 2.557 18 H HA 0.189 4.662 4.556 -0.139 0.000 0.281 18 H C 2.722 177.888 175.328 -0.269 0.000 0.990 18 H CA 1.561 57.494 56.048 -0.191 0.000 1.278 18 H CB 1.527 31.191 29.762 -0.163 0.000 1.451 18 H HN -0.358 7.859 8.280 -0.105 0.000 0.516 19 S N 0.874 116.374 115.700 -0.334 0.000 2.382 19 S HA -0.206 4.218 4.470 -0.368 -0.174 0.228 19 S C 2.023 176.434 174.600 -0.317 0.000 1.027 19 S CA 2.909 60.825 58.200 -0.474 0.000 0.991 19 S CB -0.184 62.383 63.200 -1.054 0.000 0.823 19 S HN -0.372 7.686 8.310 -0.420 0.000 0.469 20 G N -2.241 106.406 108.800 -0.255 0.000 2.985 20 G HA2 0.034 3.910 3.960 -0.141 0.000 0.209 20 G HA3 0.034 3.925 3.960 -0.116 0.000 0.209 20 G C 0.020 174.846 174.900 -0.123 0.000 1.165 20 G CA 0.100 45.110 45.100 -0.151 0.000 0.776 20 G HN -0.340 7.780 8.290 -0.282 0.000 0.541 21 K N -0.543 119.775 120.400 -0.137 0.000 2.305 21 K HA -0.099 4.163 4.320 -0.097 0.000 0.199 21 K C 0.764 177.318 176.600 -0.076 0.000 1.047 21 K CA 1.695 57.919 56.287 -0.104 0.000 0.976 21 K CB 0.101 32.532 32.500 -0.115 0.000 0.765 21 K HN -0.634 7.305 8.250 -0.165 0.212 0.474 22 E N -2.240 117.908 120.200 -0.087 0.000 2.474 22 E HA 0.001 4.322 4.350 -0.049 0.000 0.194 22 E C 0.450 177.015 176.600 -0.059 0.000 1.041 22 E CA -0.122 56.237 56.400 -0.068 0.000 0.874 22 E CB 0.280 29.930 29.700 -0.082 0.000 0.914 22 E HN -0.539 7.718 8.360 -0.115 0.034 0.498 23 G N -0.316 108.446 108.800 -0.063 0.000 2.358 23 G HA2 -0.391 3.560 3.960 -0.015 0.000 0.224 23 G HA3 -0.391 3.567 3.960 -0.003 0.000 0.224 23 G C -0.334 174.548 174.900 -0.030 0.000 1.073 23 G CA 0.302 45.387 45.100 -0.024 0.000 0.635 23 G HN -0.665 7.409 8.290 -0.081 0.167 0.509 24 D N 3.186 123.512 120.400 -0.122 0.000 2.597 24 D HA -0.034 4.407 4.640 -0.331 0.000 0.228 24 D C -0.602 175.438 176.300 -0.433 0.000 1.120 24 D CA -0.672 53.105 54.000 -0.372 0.000 1.083 24 D CB -1.276 39.276 40.800 -0.413 0.000 1.116 24 D HN -0.017 8.186 8.370 -0.115 0.098 0.487 25 K N 1.189 121.469 120.400 -0.199 0.000 2.432 25 K HA -0.113 4.099 4.320 -0.181 0.000 0.196 25 K C 0.263 176.834 176.600 -0.048 0.000 1.038 25 K CA 1.020 57.240 56.287 -0.112 0.000 0.986 25 K CB 0.261 32.761 32.500 -0.001 0.000 0.782 25 K HN 0.335 8.513 8.250 -0.030 0.054 0.485 26 Y N -5.228 115.085 120.300 0.022 0.000 2.510 26 Y HA 0.080 4.675 4.550 0.075 0.000 0.273 26 Y C -0.364 175.583 175.900 0.078 0.000 1.119 26 Y CA -0.794 57.339 58.100 0.055 0.000 1.286 26 Y CB 0.374 38.857 38.460 0.039 0.000 1.061 26 Y HN -0.844 7.210 8.280 -0.420 -0.026 0.542 27 K N -1.021 119.052 120.400 -0.545 0.000 2.502 27 K HA 0.234 4.558 4.320 0.008 0.000 0.257 27 K C -1.561 174.908 176.600 -0.218 0.000 0.938 27 K CA -1.438 54.709 56.287 -0.234 0.000 0.819 27 K CB 3.493 35.862 32.500 -0.218 0.000 1.333 27 K HN -0.696 7.114 8.250 -0.988 -0.153 0.434 28 L N 3.414 124.619 121.223 -0.031 0.000 2.468 28 L HA 0.371 4.743 4.340 -0.145 -0.120 0.254 28 L C -0.648 176.190 176.870 -0.054 0.000 1.171 28 L CA -0.887 53.930 54.840 -0.037 0.000 0.809 28 L CB 2.304 44.446 42.059 0.137 0.000 1.155 28 L HN -0.052 8.222 8.230 0.072 0.000 0.473 29 S N -1.273 114.389 115.700 -0.063 0.000 2.661 29 S HA 0.305 4.763 4.470 -0.019 0.000 0.285 29 S C -0.001 174.588 174.600 -0.018 0.000 1.138 29 S CA -2.045 56.131 58.200 -0.040 0.000 0.855 29 S CB 1.511 64.674 63.200 -0.062 0.000 1.136 29 S HN 0.194 8.534 8.310 -0.085 -0.081 0.484 30 K N 2.861 123.261 120.400 0.001 0.000 2.063 30 K HA -0.330 4.011 4.320 0.035 0.000 0.208 30 K C 1.528 178.128 176.600 0.000 0.000 1.048 30 K CA 2.929 59.226 56.287 0.016 0.000 0.928 30 K CB -0.129 32.383 32.500 0.019 0.000 0.713 30 K HN 0.249 8.501 8.250 0.002 0.000 0.442 31 K N -0.936 119.455 120.400 -0.015 0.000 2.167 31 K HA -0.233 4.079 4.320 -0.013 0.000 0.203 31 K C 1.812 178.385 176.600 -0.045 0.000 1.052 31 K CA 2.591 58.865 56.287 -0.022 0.000 0.956 31 K CB -0.528 31.959 32.500 -0.020 0.000 0.735 31 K HN -0.550 7.690 8.250 -0.017 0.000 0.451 32 E N -0.921 119.240 120.200 -0.064 0.000 2.051 32 E HA -0.317 3.983 4.350 -0.083 0.000 0.192 32 E C 2.160 178.680 176.600 -0.132 0.000 0.991 32 E CA 3.280 59.620 56.400 -0.100 0.000 0.799 32 E CB -0.380 29.239 29.700 -0.135 0.000 0.748 32 E HN -0.066 8.259 8.360 -0.059 0.000 0.449 33 L N -4.652 116.493 121.223 -0.129 0.000 2.141 33 L HA -0.194 3.962 4.340 -0.308 0.000 0.209 33 L C 1.729 178.565 176.870 -0.056 0.000 1.094 33 L CA 3.440 58.170 54.840 -0.183 0.000 0.763 33 L CB -1.049 40.906 42.059 -0.175 0.000 0.908 33 L HN -0.661 7.512 8.230 -0.095 0.000 0.437 34 K N -0.442 119.944 120.400 -0.024 0.000 2.103 34 K HA -0.440 3.904 4.320 0.039 0.000 0.207 34 K C 1.821 178.394 176.600 -0.046 0.000 1.048 34 K CA 2.649 58.935 56.287 -0.002 0.000 0.930 34 K CB -0.735 31.764 32.500 -0.002 0.000 0.716 34 K HN -0.748 7.377 8.250 -0.029 0.107 0.444 35 D N -0.891 119.444 120.400 -0.108 0.000 2.117 35 D HA -0.188 4.370 4.640 -0.136 0.000 0.198 35 D C 2.431 178.564 176.300 -0.279 0.000 0.982 35 D CA 3.284 57.164 54.000 -0.200 0.000 0.828 35 D CB 0.044 40.681 40.800 -0.272 0.000 0.967 35 D HN -0.690 7.516 8.370 -0.106 0.100 0.464 36 L N -1.472 119.593 121.223 -0.262 0.000 2.046 36 L HA -0.313 3.855 4.340 -0.287 0.000 0.208 36 L C 2.534 179.386 176.870 -0.030 0.000 1.077 36 L CA 2.799 57.527 54.840 -0.187 0.000 0.747 36 L CB -0.047 41.939 42.059 -0.122 0.000 0.896 36 L HN -0.742 7.273 8.230 -0.233 0.075 0.432 37 L N -3.189 118.057 121.223 0.039 0.000 2.095 37 L HA -0.338 4.078 4.340 0.127 0.000 0.204 37 L C 2.168 179.074 176.870 0.059 0.000 1.080 37 L CA 2.601 57.501 54.840 0.101 0.000 0.759 37 L CB -0.206 41.946 42.059 0.155 0.000 0.914 37 L HN -0.472 7.774 8.230 0.026 0.000 0.439 38 Q N -3.409 116.405 119.800 0.023 0.000 2.369 38 Q HA -0.187 4.173 4.340 0.034 0.000 0.206 38 Q C 1.810 177.814 176.000 0.006 0.000 0.963 38 Q CA 2.148 57.960 55.803 0.016 0.000 0.894 38 Q CB -0.522 28.216 28.738 -0.000 0.000 0.965 38 Q HN -0.357 7.917 8.270 0.007 0.000 0.475 39 T N -0.540 114.002 114.554 -0.021 0.000 2.735 39 T HA -0.131 4.215 4.350 -0.007 0.000 0.256 39 T C 1.055 175.773 174.700 0.030 0.000 1.042 39 T CA 2.235 64.325 62.100 -0.016 0.000 1.147 39 T CB 0.137 68.957 68.868 -0.081 0.000 0.865 39 T HN -0.441 7.631 8.240 -0.046 0.140 0.421 40 E N -1.324 118.903 120.200 0.045 0.000 2.399 40 E HA 0.132 4.528 4.350 0.076 0.000 0.205 40 E C 0.578 177.249 176.600 0.120 0.000 0.906 40 E CA 0.700 57.145 56.400 0.076 0.000 0.998 40 E CB 1.508 31.248 29.700 0.066 0.000 1.002 40 E HN -0.609 7.770 8.360 0.032 0.000 0.501 41 L N -0.257 121.041 121.223 0.124 0.000 2.928 41 L HA 0.234 4.755 4.340 0.302 0.000 0.246 41 L C 0.427 177.414 176.870 0.194 0.000 1.239 41 L CA -0.966 53.993 54.840 0.198 0.000 1.035 41 L CB 0.241 42.384 42.059 0.139 0.000 1.360 41 L HN -0.433 7.854 8.230 0.095 0.000 0.529 42 S N 0.887 116.667 115.700 0.133 0.000 2.348 42 S HA -0.379 4.135 4.470 0.073 0.000 0.221 42 S C 1.812 176.449 174.600 0.063 0.000 1.033 42 S CA 3.574 61.823 58.200 0.081 0.000 1.010 42 S CB -0.330 62.898 63.200 0.047 0.000 0.891 42 S HN 0.063 8.368 8.310 0.119 0.076 0.442 43 S N -0.132 115.590 115.700 0.036 0.000 2.382 43 S HA -0.242 4.173 4.470 -0.093 0.000 0.228 43 S C 1.551 176.049 174.600 -0.170 0.000 1.027 43 S CA 2.726 60.857 58.200 -0.115 0.000 0.991 43 S CB 0.030 63.079 63.200 -0.252 0.000 0.823 43 S HN 0.356 8.709 8.310 0.072 0.000 0.469 44 F N -0.922 119.039 119.950 0.017 0.000 2.059 44 F HA -0.172 4.377 4.527 0.036 0.000 0.289 44 F C 0.562 176.375 175.800 0.022 0.000 1.128 44 F CA 2.448 60.464 58.000 0.027 0.000 1.181 44 F CB 0.317 39.334 39.000 0.027 0.000 1.012 44 F HN -0.440 8.059 8.300 0.331 0.000 0.473 45 L N -0.365 121.008 121.223 0.250 0.000 2.385 45 L HA -0.073 4.327 4.340 0.100 0.000 0.285 45 L C -1.311 175.608 176.870 0.082 0.000 1.125 45 L CA -0.905 54.010 54.840 0.125 0.000 0.890 45 L CB -0.862 41.256 42.059 0.099 0.000 1.251 45 L HN -0.689 7.729 8.230 0.314 0.000 0.445 46 D N 3.826 124.256 120.400 0.049 0.000 2.488 46 D HA -0.087 4.703 4.640 0.026 -0.134 0.238 46 D C -0.597 175.721 176.300 0.030 0.000 1.138 46 D CA 1.764 55.781 54.000 0.027 0.000 0.873 46 D CB 0.370 41.174 40.800 0.006 0.000 1.183 46 D HN -0.409 7.987 8.370 0.043 0.000 0.458 47 V N 1.410 121.341 119.914 0.029 0.000 3.887 47 V HA 0.082 4.218 4.120 0.028 0.000 0.171 47 V C -0.619 175.489 176.094 0.023 0.000 1.450 47 V CA 1.262 63.581 62.300 0.032 0.000 1.106 47 V CB 2.066 33.919 31.823 0.050 0.000 1.124 47 V HN 0.181 8.386 8.190 0.025 0.000 0.576 48 Q N 1.029 120.842 119.800 0.021 0.000 2.084 48 Q HA -0.312 4.036 4.340 0.013 0.000 0.202 48 Q C 1.429 177.434 176.000 0.009 0.000 0.978 48 Q CA 2.847 58.658 55.803 0.013 0.000 0.844 48 Q CB -0.667 28.077 28.738 0.011 0.000 0.898 48 Q HN 0.416 8.701 8.270 0.026 0.000 0.426 49 K N -2.397 118.007 120.400 0.007 0.000 2.103 49 K HA -0.131 4.191 4.320 0.003 0.000 0.204 49 K C -0.104 176.498 176.600 0.004 0.000 1.052 49 K CA 1.289 57.578 56.287 0.003 0.000 0.945 49 K CB -0.347 32.153 32.500 -0.000 0.000 0.722 49 K HN -0.014 8.241 8.250 0.009 0.000 0.443 50 D N 0.460 120.863 120.400 0.005 0.000 2.518 50 D HA 0.141 4.783 4.640 0.003 0.000 0.230 50 D C -0.595 175.710 176.300 0.009 0.000 1.138 50 D CA -0.891 53.112 54.000 0.005 0.000 0.964 50 D CB -1.387 39.414 40.800 0.002 0.000 1.011 50 D HN -0.121 8.253 8.370 0.007 0.000 0.517 51 A N 2.305 125.130 122.820 0.009 0.000 2.076 51 A HA -0.338 3.991 4.320 0.014 0.000 0.220 51 A C 0.415 178.006 177.584 0.012 0.000 1.160 51 A CA 2.836 54.880 52.037 0.011 0.000 0.653 51 A CB 0.151 19.157 19.000 0.009 0.000 0.801 51 A HN -0.265 7.889 8.150 0.007 0.000 0.455 52 D N -2.175 118.231 120.400 0.009 0.000 2.219 52 D HA -0.209 4.436 4.640 0.009 0.000 0.205 52 D C 1.106 177.411 176.300 0.010 0.000 0.970 52 D CA 1.961 55.966 54.000 0.008 0.000 0.851 52 D CB -0.369 40.434 40.800 0.005 0.000 0.943 52 D HN -0.073 8.265 8.370 0.007 0.036 0.488 53 A N -0.853 121.973 122.820 0.010 0.000 1.972 53 A HA -0.143 4.180 4.320 0.005 0.000 0.219 53 A C 2.013 179.608 177.584 0.019 0.000 1.169 53 A CA 2.911 54.954 52.037 0.010 0.000 0.635 53 A CB -0.596 18.410 19.000 0.009 0.000 0.810 53 A HN -0.006 7.993 8.150 0.009 0.156 0.446 54 V N -2.477 117.453 119.914 0.027 0.000 2.719 54 V HA -0.333 3.818 4.120 0.052 0.000 0.252 54 V C 0.571 176.688 176.094 0.038 0.000 1.065 54 V CA 3.009 65.333 62.300 0.041 0.000 1.086 54 V CB -0.280 31.569 31.823 0.044 0.000 0.700 54 V HN -0.738 7.342 8.190 0.023 0.123 0.467 55 D N -0.631 119.785 120.400 0.026 0.000 2.117 55 D HA -0.252 4.405 4.640 0.028 0.000 0.198 55 D C 2.186 178.499 176.300 0.021 0.000 0.982 55 D CA 3.267 57.281 54.000 0.024 0.000 0.828 55 D CB -0.241 40.569 40.800 0.017 0.000 0.967 55 D HN -0.622 7.663 8.370 0.021 0.099 0.464 56 K N -1.036 119.373 120.400 0.016 0.000 2.057 56 K HA -0.269 4.056 4.320 0.008 0.000 0.206 56 K C 2.616 179.221 176.600 0.009 0.000 1.050 56 K CA 3.072 59.364 56.287 0.009 0.000 0.935 56 K CB 0.018 32.520 32.500 0.003 0.000 0.715 56 K HN -0.618 7.641 8.250 0.015 0.000 0.439 57 I N -0.605 119.974 120.570 0.015 0.000 2.252 57 I HA -0.372 3.792 4.170 -0.010 0.000 0.245 57 I C 1.399 177.535 176.117 0.031 0.000 1.102 57 I CA 3.468 64.775 61.300 0.011 0.000 1.385 57 I CB 0.350 38.362 38.000 0.020 0.000 1.064 57 I HN -0.531 7.690 8.210 0.019 0.000 0.414 58 M N -2.509 117.123 119.600 0.052 0.000 2.349 58 M HA -0.273 4.263 4.480 0.093 0.000 0.266 58 M C 1.531 177.857 176.300 0.043 0.000 1.076 58 M CA 3.698 59.039 55.300 0.067 0.000 1.126 58 M CB -0.505 32.137 32.600 0.071 0.000 1.392 58 M HN -0.424 7.896 8.290 0.049 0.000 0.440 59 K N 1.437 121.854 120.400 0.029 0.000 2.063 59 K HA -0.424 3.909 4.320 0.023 0.000 0.208 59 K C 1.808 178.416 176.600 0.015 0.000 1.048 59 K CA 3.860 60.159 56.287 0.020 0.000 0.928 59 K CB -0.299 32.209 32.500 0.013 0.000 0.713 59 K HN -0.304 7.839 8.250 0.027 0.123 0.442 60 E N -2.476 117.728 120.200 0.007 0.000 2.077 60 E HA -0.300 4.048 4.350 -0.003 0.000 0.193 60 E C 3.128 179.730 176.600 0.004 0.000 0.989 60 E CA 2.588 58.987 56.400 -0.002 0.000 0.800 60 E CB -0.123 29.566 29.700 -0.018 0.000 0.746 60 E HN -0.779 7.585 8.360 0.006 0.000 0.452 61 L N -0.987 120.246 121.223 0.016 0.000 2.007 61 L HA -0.195 4.181 4.340 0.018 -0.025 0.205 61 L C 2.064 178.957 176.870 0.038 0.000 1.073 61 L CA 2.599 57.458 54.840 0.033 0.000 0.744 61 L CB 0.173 42.276 42.059 0.074 0.000 0.898 61 L HN -0.869 7.287 8.230 0.020 0.087 0.435 62 D N -1.351 119.074 120.400 0.043 0.000 2.856 62 D HA 0.050 4.780 4.640 0.043 -0.063 0.242 62 D C 0.598 176.915 176.300 0.028 0.000 1.226 62 D CA 0.135 54.158 54.000 0.039 0.000 0.855 62 D CB -2.356 38.469 40.800 0.042 0.000 1.065 62 D HN 0.611 8.876 8.370 0.046 0.132 0.462 63 E N 0.683 120.896 120.200 0.022 0.000 2.273 63 E HA -0.344 4.094 4.350 0.014 -0.080 0.198 63 E C 0.725 177.336 176.600 0.017 0.000 1.002 63 E CA 2.444 58.853 56.400 0.015 0.000 0.828 63 E CB -0.192 29.514 29.700 0.010 0.000 0.747 63 E HN -0.251 8.005 8.360 0.022 0.117 0.491 64 N N -4.308 114.405 118.700 0.022 0.000 2.515 64 N HA -0.068 4.683 4.740 0.019 0.000 0.185 64 N C 0.186 175.710 175.510 0.024 0.000 1.109 64 N CA 0.305 53.369 53.050 0.023 0.000 0.903 64 N CB 0.311 38.815 38.487 0.028 0.000 0.969 64 N HN -0.216 8.129 8.380 0.025 0.050 0.450 65 G N 0.121 108.936 108.800 0.025 0.000 2.221 65 G HA2 -0.291 3.698 3.960 0.024 0.000 0.265 65 G HA3 -0.291 3.681 3.960 0.021 0.000 0.265 65 G C -0.278 174.639 174.900 0.028 0.000 1.041 65 G CA 1.324 46.439 45.100 0.024 0.000 0.807 65 G HN 0.411 8.486 8.290 0.025 0.231 0.502 66 D N -1.871 118.549 120.400 0.033 0.000 2.339 66 D HA -0.039 4.623 4.640 0.036 0.000 0.217 66 D C 1.223 177.546 176.300 0.038 0.000 1.050 66 D CA -1.508 52.515 54.000 0.038 0.000 0.856 66 D CB -0.739 40.089 40.800 0.046 0.000 0.922 66 D HN -0.210 8.168 8.370 0.035 0.013 0.518 67 G N -1.391 107.429 108.800 0.035 0.000 2.200 67 G HA2 -0.400 3.625 3.960 0.032 0.000 0.268 67 G HA3 -0.400 3.577 3.960 0.027 0.000 0.268 67 G C -1.431 173.488 174.900 0.033 0.000 0.986 67 G CA 1.018 46.137 45.100 0.031 0.000 0.677 67 G HN 0.616 8.863 8.290 0.034 0.063 0.532 68 E N -1.801 118.423 120.200 0.040 0.000 2.312 68 E HA 0.379 4.745 4.350 0.027 0.000 0.267 68 E C -2.109 174.528 176.600 0.061 0.000 0.894 68 E CA -1.601 54.823 56.400 0.040 0.000 0.773 68 E CB 4.227 33.951 29.700 0.040 0.000 1.241 68 E HN -0.744 7.764 8.360 0.044 -0.122 0.432 69 V N 0.328 120.286 119.914 0.074 0.000 2.864 69 V HA 0.224 4.404 4.120 0.099 0.000 0.314 69 V C -0.774 175.402 176.094 0.137 0.000 1.073 69 V CA -2.810 59.556 62.300 0.111 0.000 0.956 69 V CB 2.951 34.862 31.823 0.146 0.000 1.023 69 V HN -0.192 7.923 8.190 0.057 0.109 0.435 70 D N 3.831 124.315 120.400 0.139 0.000 2.336 70 D HA 0.031 4.775 4.640 0.173 0.000 0.228 70 D C 0.670 177.113 176.300 0.239 0.000 1.120 70 D CA 0.218 54.316 54.000 0.163 0.000 0.839 70 D CB 0.446 41.312 40.800 0.110 0.000 0.932 70 D HN 0.455 8.894 8.370 0.115 0.000 0.509 71 F N -1.195 118.795 119.950 0.067 0.000 2.604 71 F HA -0.566 3.980 4.527 0.031 0.000 0.625 71 F C -0.271 175.520 175.800 -0.016 0.000 0.493 71 F CA 2.874 60.865 58.000 -0.015 0.000 0.728 71 F CB -1.110 37.752 39.000 -0.231 0.000 1.616 71 F HN -0.298 8.054 8.300 0.267 0.108 0.257 72 Q N -1.165 118.506 119.800 -0.215 0.000 2.079 72 Q HA -0.367 3.635 4.340 -0.564 0.000 0.200 72 Q C 1.185 177.060 176.000 -0.209 0.000 0.974 72 Q CA 3.657 59.275 55.803 -0.309 0.000 0.840 72 Q CB -0.271 28.399 28.738 -0.114 0.000 0.898 72 Q HN 0.437 8.597 8.270 0.025 0.126 0.430 73 E N -1.487 118.665 120.200 -0.080 0.000 2.077 73 E HA -0.273 4.038 4.350 -0.064 0.000 0.193 73 E C 1.908 178.476 176.600 -0.053 0.000 0.989 73 E CA 2.687 59.061 56.400 -0.044 0.000 0.800 73 E CB -0.606 29.104 29.700 0.017 0.000 0.746 73 E HN 0.466 8.810 8.360 -0.028 0.000 0.452 74 F N 0.904 120.748 119.950 -0.176 0.000 2.102 74 F HA -0.359 4.119 4.527 -0.082 0.000 0.298 74 F C 1.289 176.957 175.800 -0.219 0.000 1.105 74 F CA 3.227 61.136 58.000 -0.152 0.000 1.239 74 F CB 0.075 39.024 39.000 -0.086 0.000 0.991 74 F HN -0.379 7.891 8.300 0.104 0.093 0.474 75 V N -1.024 118.764 119.914 -0.211 0.000 2.392 75 V HA -0.546 3.460 4.120 -0.190 0.000 0.249 75 V C 1.780 177.713 176.094 -0.267 0.000 1.059 75 V CA 4.109 66.246 62.300 -0.272 0.000 1.051 75 V CB -0.092 31.495 31.823 -0.393 0.000 0.658 75 V HN -0.532 7.475 8.190 -0.305 0.000 0.455 76 V N -0.598 119.177 119.914 -0.232 0.000 2.358 76 V HA -0.388 3.639 4.120 -0.155 0.000 0.246 76 V C 1.893 177.872 176.094 -0.191 0.000 1.047 76 V CA 4.075 66.269 62.300 -0.176 0.000 1.035 76 V CB -0.491 31.251 31.823 -0.134 0.000 0.658 76 V HN -0.782 7.272 8.190 -0.227 0.000 0.452 77 L N -0.091 120.990 121.223 -0.237 0.000 1.988 77 L HA -0.209 4.036 4.340 -0.159 0.000 0.207 77 L C 1.706 178.415 176.870 -0.268 0.000 1.071 77 L CA 3.628 58.332 54.840 -0.227 0.000 0.744 77 L CB -0.546 41.375 42.059 -0.231 0.000 0.893 77 L HN -0.810 7.268 8.230 -0.252 0.000 0.433 78 V N -4.575 115.079 119.914 -0.433 0.000 2.809 78 V HA -0.323 3.639 4.120 -0.264 0.000 0.256 78 V C 1.446 177.404 176.094 -0.228 0.000 1.080 78 V CA 3.136 65.215 62.300 -0.369 0.000 1.102 78 V CB -1.478 29.995 31.823 -0.583 0.000 0.705 78 V HN -0.511 7.300 8.190 -0.631 0.000 0.475 79 A N 0.267 122.956 122.820 -0.218 0.000 1.877 79 A HA -0.319 3.931 4.320 -0.118 0.000 0.216 79 A C 1.530 179.054 177.584 -0.101 0.000 1.186 79 A CA 3.166 55.121 52.037 -0.137 0.000 0.620 79 A CB -1.145 17.778 19.000 -0.128 0.000 0.822 79 A HN -0.361 7.589 8.150 -0.268 0.039 0.443 80 A N -2.085 120.674 122.820 -0.102 0.000 1.929 80 A HA -0.221 4.066 4.320 -0.056 0.000 0.216 80 A C 2.209 179.762 177.584 -0.052 0.000 1.176 80 A CA 2.697 54.693 52.037 -0.068 0.000 0.628 80 A CB -0.662 18.298 19.000 -0.067 0.000 0.816 80 A HN -0.688 7.388 8.150 -0.124 0.000 0.444 81 L N -2.775 118.408 121.223 -0.067 0.000 2.027 81 L HA -0.379 3.943 4.340 -0.030 0.000 0.206 81 L C 2.285 179.148 176.870 -0.010 0.000 1.074 81 L CA 2.995 57.810 54.840 -0.042 0.000 0.745 81 L CB -0.171 41.852 42.059 -0.060 0.000 0.898 81 L HN -0.486 7.685 8.230 -0.098 0.000 0.433 82 T N -0.408 114.134 114.554 -0.020 0.000 2.777 82 T HA -0.307 4.082 4.350 0.065 0.000 0.266 82 T C 1.762 176.477 174.700 0.025 0.000 1.040 82 T CA 4.145 66.254 62.100 0.014 0.000 1.141 82 T CB -0.048 68.800 68.868 -0.033 0.000 0.868 82 T HN -0.590 7.617 8.240 -0.055 0.000 0.444 83 V N 0.991 120.901 119.914 -0.006 0.000 2.332 83 V HA -0.486 3.633 4.120 -0.001 0.000 0.248 83 V C 1.235 177.357 176.094 0.046 0.000 1.055 83 V CA 4.062 66.364 62.300 0.003 0.000 1.038 83 V CB -0.453 31.356 31.823 -0.023 0.000 0.651 83 V HN -0.638 7.534 8.190 -0.030 0.000 0.450 84 A N -0.507 122.341 122.820 0.047 0.000 1.933 84 A HA -0.231 4.134 4.320 0.076 0.000 0.218 84 A C 1.870 179.545 177.584 0.151 0.000 1.175 84 A CA 2.885 54.969 52.037 0.079 0.000 0.628 84 A CB -0.882 18.149 19.000 0.051 0.000 0.814 84 A HN -0.433 7.724 8.150 0.022 0.006 0.444 85 C N -1.536 117.855 119.300 0.153 0.000 2.413 85 C HA -0.405 4.165 4.460 0.182 0.000 0.276 85 C C 1.598 176.838 174.990 0.418 0.000 1.248 85 C CA 2.825 61.990 59.018 0.244 0.000 1.742 85 C CB -0.919 26.969 27.740 0.247 0.000 2.017 85 C HN -0.450 7.748 8.230 0.108 0.097 0.481 86 N N -0.159 118.737 118.700 0.327 0.000 2.120 86 N HA -0.357 4.657 4.740 0.457 0.000 0.188 86 N C 2.067 177.802 175.510 0.375 0.000 1.024 86 N CA 3.119 56.380 53.050 0.351 0.000 0.852 86 N CB -0.128 38.466 38.487 0.179 0.000 1.003 86 N HN -0.460 8.054 8.380 0.223 0.000 0.424 87 N N 0.003 118.867 118.700 0.273 0.000 2.396 87 N HA -0.239 4.664 4.740 0.272 0.000 0.180 87 N C 1.848 177.543 175.510 0.308 0.000 1.028 87 N CA 2.992 56.197 53.050 0.257 0.000 0.893 87 N CB 0.052 38.622 38.487 0.138 0.000 0.967 87 N HN -0.712 7.790 8.380 0.215 0.007 0.440 88 F N 2.826 122.857 119.950 0.135 0.000 2.102 88 F HA -0.341 4.176 4.527 -0.017 0.000 0.298 88 F C 1.201 176.947 175.800 -0.091 0.000 1.105 88 F CA 3.744 61.723 58.000 -0.034 0.000 1.239 88 F CB 0.225 39.117 39.000 -0.181 0.000 0.991 88 F HN -0.484 7.918 8.300 0.421 0.151 0.474 89 F N -3.164 116.967 119.950 0.302 0.000 2.206 89 F HA -0.393 4.182 4.527 0.080 0.000 0.298 89 F C 1.609 177.461 175.800 0.086 0.000 1.090 89 F CA 3.746 61.844 58.000 0.164 0.000 1.323 89 F CB -0.235 38.898 39.000 0.223 0.000 1.028 89 F HN -0.831 7.853 8.300 0.640 0.000 0.492 90 W N -0.592 120.812 121.300 0.173 0.000 2.436 90 W HA -0.365 4.348 4.660 0.088 0.000 0.284 90 W C 2.140 178.651 176.519 -0.013 0.000 1.225 90 W CA 3.417 60.809 57.345 0.078 0.000 1.271 90 W CB 0.473 29.980 29.460 0.080 0.000 1.114 90 W HN -0.623 7.810 8.180 0.550 0.077 0.559 91 E N 1.370 121.694 120.200 0.207 0.000 2.077 91 E HA -0.397 4.086 4.350 0.222 0.000 0.193 91 E C 1.341 177.820 176.600 -0.202 0.000 0.989 91 E CA 2.911 59.335 56.400 0.039 0.000 0.800 91 E CB -0.160 29.514 29.700 -0.043 0.000 0.746 91 E HN 0.397 8.788 8.360 0.229 0.107 0.452 92 N N -3.726 114.808 118.700 -0.276 0.000 2.398 92 N HA -0.025 4.572 4.740 -0.239 0.000 0.188 92 N C -0.372 174.990 175.510 -0.247 0.000 1.122 92 N CA -0.519 52.371 53.050 -0.267 0.000 0.866 92 N CB -0.038 38.268 38.487 -0.302 0.000 0.970 92 N HN -0.572 7.631 8.380 -0.296 0.000 0.462 93 S N 0.000 115.506 115.700 -0.323 0.000 2.498 93 S HA 0.000 4.133 4.470 -0.562 0.000 0.327 93 S CA 0.000 57.985 58.200 -0.358 0.000 1.107 93 S CB 0.000 63.013 63.200 -0.312 0.000 0.593 93 S HN 0.000 7.892 8.310 -0.348 0.209 0.517