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 1wwq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEGAATMSH TILLVQPTKR PEGRTYADYE SVNECMEGVC KMYEEHLKRM DATA SEQUENCE NPNSPSITYD ISQLFDFIDD LADLSCLVYR ADTQTYQPYN KDWIKEKIYV DATA SEQUENCE LLRRQAQQAG K 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N -0.481 115.222 115.700 0.004 0.000 3.400 2 S HA -0.081 4.391 4.470 0.004 0.000 0.854 2 S C -1.527 173.075 174.600 0.004 0.000 1.167 2 S CA 0.442 58.645 58.200 0.004 0.000 0.985 2 S CB 0.726 63.928 63.200 0.004 0.000 0.666 2 S HN -0.120 8.192 8.310 0.004 0.000 0.276 3 E N 1.146 121.349 120.200 0.004 0.000 2.499 3 E HA 0.169 4.522 4.350 0.005 0.000 0.327 3 E C -0.640 175.962 176.600 0.005 0.000 0.929 3 E CA 0.651 57.054 56.400 0.005 0.000 0.788 3 E CB 0.780 30.483 29.700 0.005 0.000 1.452 3 E HN 0.118 8.481 8.360 0.004 0.000 0.387 4 G N 3.185 111.988 108.800 0.005 0.000 3.311 4 G HA2 0.190 4.153 3.960 0.005 0.000 0.169 4 G HA3 0.190 4.153 3.960 0.005 0.000 0.169 4 G C -1.075 173.829 174.900 0.005 0.000 1.852 4 G CA 0.157 45.260 45.100 0.005 0.000 1.010 4 G HN 0.101 8.394 8.290 0.005 0.000 0.530 5 A N -1.766 121.058 122.820 0.005 0.000 2.605 5 A HA 0.094 4.417 4.320 0.004 0.000 0.294 5 A C -2.134 175.453 177.584 0.004 0.000 1.062 5 A CA -0.222 51.818 52.037 0.005 0.000 0.682 5 A CB 1.149 20.153 19.000 0.006 0.000 1.278 5 A HN -0.162 7.991 8.150 0.005 0.000 0.410 6 A N 1.387 124.208 122.820 0.002 0.000 2.573 6 A HA 0.164 4.485 4.320 0.002 0.000 0.312 6 A C -1.586 175.993 177.584 -0.008 0.000 1.041 6 A CA -0.137 51.900 52.037 -0.001 0.000 0.880 6 A CB 0.978 19.979 19.000 0.001 0.000 1.249 6 A HN 0.057 8.208 8.150 0.001 0.000 0.385 7 T N 4.179 118.727 114.554 -0.010 0.000 2.855 7 T HA 0.291 4.620 4.350 -0.034 0.000 0.281 7 T C -0.792 173.884 174.700 -0.040 0.000 1.007 7 T CA -0.267 61.818 62.100 -0.025 0.000 1.009 7 T CB 0.678 69.538 68.868 -0.012 0.000 0.983 7 T HN 0.052 8.289 8.240 -0.004 0.000 0.455 8 M N 2.237 121.784 119.600 -0.089 0.000 2.791 8 M HA 0.546 4.992 4.480 -0.056 0.000 0.286 8 M C -1.477 174.697 176.300 -0.210 0.000 1.238 8 M CA -1.162 54.071 55.300 -0.112 0.000 0.762 8 M CB 2.862 35.394 32.600 -0.112 0.000 1.758 8 M HN 0.139 8.358 8.290 -0.118 0.000 0.447 9 S N -0.866 114.716 115.700 -0.196 0.000 2.747 9 S HA 0.338 4.603 4.470 -0.343 0.000 0.300 9 S C -1.382 172.984 174.600 -0.390 0.000 1.121 9 S CA -0.922 57.128 58.200 -0.250 0.000 0.995 9 S CB 2.313 65.514 63.200 0.002 0.000 1.113 9 S HN 0.229 8.472 8.310 -0.111 0.000 0.547 10 H N 0.278 119.259 119.070 -0.149 0.000 2.673 10 H HA 0.586 5.313 4.556 -0.015 -0.179 0.293 10 H C 0.053 175.422 175.328 0.068 0.000 1.065 10 H CA -0.957 55.051 56.048 -0.066 0.000 1.236 10 H CB 1.298 30.960 29.762 -0.167 0.000 1.389 10 H HN 0.328 8.467 8.280 -0.235 0.000 0.481 11 T N 5.129 119.803 114.554 0.200 0.000 2.934 11 T HA 0.420 5.020 4.350 0.174 -0.146 0.283 11 T C -1.179 173.657 174.700 0.227 0.000 1.005 11 T CA -0.095 62.123 62.100 0.196 0.000 1.041 11 T CB 1.609 70.580 68.868 0.172 0.000 1.042 11 T HN -0.045 8.306 8.240 0.185 0.000 0.505 12 I N 2.628 123.299 120.570 0.167 0.000 2.498 12 I HA 0.401 4.889 4.170 0.232 -0.179 0.290 12 I C -1.839 174.345 176.117 0.113 0.000 1.032 12 I CA -1.229 60.173 61.300 0.171 0.000 1.073 12 I CB 3.178 41.263 38.000 0.142 0.000 1.251 12 I HN 0.019 8.293 8.210 0.106 0.000 0.426 13 L N 7.057 128.375 121.223 0.158 0.000 2.333 13 L HA 0.395 4.727 4.340 -0.013 0.000 0.280 13 L C -2.308 174.502 176.870 -0.101 0.000 1.004 13 L CA -1.419 53.459 54.840 0.062 0.000 0.820 13 L CB 2.304 44.466 42.059 0.173 0.000 1.247 13 L HN -0.078 8.189 8.230 0.251 0.113 0.416 14 L N 2.918 123.962 121.223 -0.298 0.000 2.309 14 L HA 1.090 5.402 4.340 -0.437 -0.234 0.261 14 L C -1.368 175.353 176.870 -0.249 0.000 1.021 14 L CA -2.663 51.846 54.840 -0.553 0.000 0.823 14 L CB 2.300 43.441 42.059 -1.530 0.000 1.366 14 L HN -0.286 7.806 8.230 -0.231 0.000 0.423 15 V N -0.808 119.004 119.914 -0.169 0.000 2.686 15 V HA 0.221 4.298 4.120 -0.071 0.000 0.306 15 V C -2.320 173.757 176.094 -0.030 0.000 1.065 15 V CA -0.773 61.492 62.300 -0.058 0.000 0.894 15 V CB 4.383 36.220 31.823 0.022 0.000 1.004 15 V HN -0.263 7.823 8.190 -0.173 0.000 0.424 16 Q N 6.620 126.399 119.800 -0.036 0.000 2.490 16 Q HA 0.598 4.948 4.340 0.017 0.000 0.255 16 Q C -1.897 174.086 176.000 -0.028 0.000 0.997 16 Q CA -3.591 52.206 55.803 -0.010 0.000 0.709 16 Q CB 2.030 30.767 28.738 -0.002 0.000 1.255 16 Q HN 0.501 8.735 8.270 -0.059 0.000 0.486 17 P HA -0.012 4.414 4.420 -0.062 -0.043 0.215 17 P C -0.406 176.886 177.300 -0.013 0.000 1.157 17 P CA 1.431 64.518 63.100 -0.023 0.000 0.856 17 P CB 1.091 32.801 31.700 0.015 0.000 0.786 18 T N -7.094 107.463 114.554 0.005 0.000 2.675 18 T HA 0.095 4.446 4.350 0.001 0.000 0.241 18 T C -0.453 174.254 174.700 0.011 0.000 0.949 18 T CA -2.007 60.097 62.100 0.008 0.000 1.077 18 T CB 1.670 70.547 68.868 0.015 0.000 1.797 18 T HN -0.604 7.645 8.240 0.015 0.000 0.551 19 K N -3.276 117.133 120.400 0.015 0.000 2.399 19 K HA 0.102 4.433 4.320 0.019 0.000 0.196 19 K C 0.501 177.115 176.600 0.022 0.000 1.117 19 K CA -0.416 55.881 56.287 0.017 0.000 0.965 19 K CB 0.896 33.404 32.500 0.013 0.000 0.983 19 K HN 0.148 8.407 8.250 0.014 0.000 0.531 20 R N 0.116 120.629 120.500 0.022 0.000 2.756 20 R HA 0.011 4.362 4.340 0.020 0.000 0.264 20 R C -0.734 175.584 176.300 0.030 0.000 1.026 20 R CA -0.955 55.159 56.100 0.023 0.000 1.121 20 R CB -0.853 29.459 30.300 0.022 0.000 0.999 20 R HN -0.783 7.499 8.270 0.020 0.000 0.449 21 P HA -0.023 4.423 4.420 0.043 0.000 0.222 21 P C -0.326 176.997 177.300 0.038 0.000 1.153 21 P CA 1.353 64.473 63.100 0.033 0.000 0.798 21 P CB 0.546 32.258 31.700 0.020 0.000 0.796 22 E N -0.971 119.248 120.200 0.031 0.000 1.944 22 E HA -0.234 4.137 4.350 0.034 0.000 0.272 22 E C 0.216 176.840 176.600 0.040 0.000 1.195 22 E CA 0.906 57.325 56.400 0.033 0.000 0.926 22 E CB -0.913 28.802 29.700 0.025 0.000 1.051 22 E HN -0.093 8.267 8.360 0.026 0.016 0.404 23 G N 3.462 112.293 108.800 0.051 0.000 3.110 23 G HA2 -0.126 3.867 3.960 0.056 0.000 0.205 23 G HA3 -0.126 3.864 3.960 0.051 0.000 0.205 23 G C -1.303 173.640 174.900 0.071 0.000 1.019 23 G CA -0.374 44.760 45.100 0.057 0.000 0.826 23 G HN -0.181 8.142 8.290 0.055 0.000 0.481 24 R N 2.658 123.207 120.500 0.083 0.000 2.308 24 R HA 0.444 5.029 4.340 0.090 -0.191 0.305 24 R C -1.023 175.378 176.300 0.169 0.000 1.053 24 R CA -0.323 55.847 56.100 0.116 0.000 0.957 24 R CB 1.228 31.612 30.300 0.141 0.000 1.022 24 R HN -0.565 7.751 8.270 0.076 0.000 0.461 25 T N 2.808 117.472 114.554 0.184 0.000 2.900 25 T HA 0.239 4.769 4.350 0.299 0.000 0.303 25 T C -1.912 172.962 174.700 0.291 0.000 1.142 25 T CA -2.065 60.183 62.100 0.246 0.000 1.007 25 T CB 2.543 71.495 68.868 0.141 0.000 1.156 25 T HN -0.067 8.243 8.240 0.118 0.000 0.490 26 Y N 3.349 123.670 120.300 0.036 0.000 2.509 26 Y HA 0.859 5.644 4.550 0.066 -0.195 0.341 26 Y C -0.499 175.430 175.900 0.048 0.000 1.038 26 Y CA -1.757 56.370 58.100 0.045 0.000 1.089 26 Y CB 3.305 41.775 38.460 0.016 0.000 1.241 26 Y HN 0.200 8.732 8.280 0.420 0.000 0.468 27 A N -0.603 122.333 122.820 0.194 0.000 2.483 27 A HA 0.320 4.669 4.320 0.049 0.000 0.286 27 A C -2.372 175.265 177.584 0.088 0.000 1.207 27 A CA -1.273 50.828 52.037 0.107 0.000 0.764 27 A CB 2.647 21.743 19.000 0.160 0.000 1.341 27 A HN 1.051 9.199 8.150 0.176 0.108 0.428 28 D N -1.719 118.596 120.400 -0.142 0.000 2.819 28 D HA 0.799 5.687 4.640 0.131 -0.169 0.232 28 D C -1.036 175.054 176.300 -0.350 0.000 1.160 28 D CA -0.066 53.893 54.000 -0.067 0.000 0.858 28 D CB 3.403 44.180 40.800 -0.038 0.000 1.610 28 D HN 0.019 8.171 8.370 -0.363 0.000 0.481 29 Y N 0.530 120.879 120.300 0.081 0.000 2.715 29 Y HA 0.216 4.801 4.550 0.057 0.000 0.331 29 Y C -0.545 175.377 175.900 0.038 0.000 1.197 29 Y CA -1.207 56.931 58.100 0.062 0.000 1.079 29 Y CB 3.660 42.159 38.460 0.064 0.000 1.298 29 Y HN 0.078 8.536 8.280 0.296 0.000 0.477 30 E N -0.296 120.015 120.200 0.186 0.000 2.152 30 E HA 0.123 4.584 4.350 -0.076 -0.157 0.195 30 E C -0.146 176.477 176.600 0.038 0.000 0.934 30 E CA 1.026 57.442 56.400 0.028 0.000 0.869 30 E CB 1.238 30.938 29.700 -0.000 0.000 0.842 30 E HN 0.329 8.838 8.360 0.247 0.000 0.472 31 S N -2.178 113.576 115.700 0.090 0.000 2.690 31 S HA 0.148 4.653 4.470 0.059 0.000 0.291 31 S C 1.182 175.837 174.600 0.092 0.000 1.138 31 S CA -0.985 57.261 58.200 0.076 0.000 1.013 31 S CB 1.819 65.056 63.200 0.062 0.000 1.053 31 S HN -0.559 7.827 8.310 0.127 0.000 0.539 32 V N 2.492 122.469 119.914 0.105 0.000 2.323 32 V HA -0.438 3.773 4.120 0.151 0.000 0.244 32 V C 1.266 177.406 176.094 0.075 0.000 1.041 32 V CA 4.268 66.655 62.300 0.145 0.000 1.025 32 V CB 0.021 31.991 31.823 0.244 0.000 0.656 32 V HN 0.670 8.924 8.190 0.105 0.000 0.451 33 N N -0.427 118.304 118.700 0.052 0.000 2.037 33 N HA -0.401 4.350 4.740 0.018 0.000 0.196 33 N C 1.955 177.444 175.510 -0.036 0.000 1.034 33 N CA 3.539 56.599 53.050 0.016 0.000 0.861 33 N CB -1.082 37.417 38.487 0.021 0.000 1.039 33 N HN 0.098 8.516 8.380 0.063 0.000 0.427 34 E N 1.872 122.051 120.200 -0.035 0.000 2.065 34 E HA -0.351 3.983 4.350 -0.026 0.000 0.201 34 E C 1.887 178.166 176.600 -0.536 0.000 1.016 34 E CA 2.708 59.053 56.400 -0.092 0.000 0.818 34 E CB -1.217 28.558 29.700 0.125 0.000 0.749 34 E HN -0.453 7.916 8.360 0.016 0.000 0.453 35 C N -0.869 118.032 119.300 -0.665 0.000 2.349 35 C HA -0.506 2.491 4.460 -2.440 0.000 0.274 35 C C 2.319 176.986 174.990 -0.537 0.000 1.178 35 C CA 3.641 62.073 59.018 -0.977 0.000 1.769 35 C CB -0.264 27.320 27.740 -0.261 0.000 2.047 35 C HN -0.506 7.552 8.230 -0.286 0.000 0.448 36 M N -0.222 119.264 119.600 -0.189 0.000 2.149 36 M HA -0.397 4.082 4.480 -0.002 0.000 0.261 36 M C 2.118 178.393 176.300 -0.043 0.000 1.064 36 M CA 2.724 57.997 55.300 -0.044 0.000 1.102 36 M CB -0.421 32.195 32.600 0.026 0.000 1.369 36 M HN -0.120 8.105 8.290 -0.108 0.000 0.408 37 E N -0.314 119.833 120.200 -0.088 0.000 2.108 37 E HA -0.440 3.933 4.350 0.039 0.000 0.203 37 E C 2.163 178.786 176.600 0.038 0.000 1.022 37 E CA 3.186 59.581 56.400 -0.008 0.000 0.823 37 E CB -0.341 29.360 29.700 0.002 0.000 0.744 37 E HN 0.356 8.416 8.360 -0.141 0.216 0.456 38 G N -2.689 106.101 108.800 -0.017 0.000 2.462 38 G HA2 -0.233 3.835 3.960 0.181 0.000 0.220 38 G HA3 -0.233 3.830 3.960 0.172 0.000 0.220 38 G C 1.498 176.476 174.900 0.130 0.000 1.121 38 G CA 2.045 47.217 45.100 0.120 0.000 0.758 38 G HN -0.370 7.696 8.290 -0.234 0.084 0.559 39 V N 1.841 121.818 119.914 0.105 0.000 2.231 39 V HA -0.294 3.944 4.120 0.197 0.000 0.240 39 V C 1.719 177.948 176.094 0.225 0.000 1.039 39 V CA 3.459 65.862 62.300 0.172 0.000 0.998 39 V CB -0.043 31.866 31.823 0.143 0.000 0.639 39 V HN 0.117 8.161 8.190 0.045 0.173 0.451 40 C N -0.177 119.248 119.300 0.208 0.000 2.375 40 C HA -0.600 4.039 4.460 0.297 0.000 0.274 40 C C 2.144 177.276 174.990 0.236 0.000 1.190 40 C CA 4.209 63.376 59.018 0.249 0.000 1.775 40 C CB -1.021 26.847 27.740 0.214 0.000 2.067 40 C HN -0.441 7.890 8.230 0.168 0.000 0.463 41 K N -1.760 118.746 120.400 0.176 0.000 2.052 41 K HA -0.458 3.944 4.320 0.138 0.000 0.215 41 K C 2.364 179.030 176.600 0.110 0.000 1.053 41 K CA 3.399 59.770 56.287 0.139 0.000 0.934 41 K CB -0.696 31.878 32.500 0.124 0.000 0.717 41 K HN 0.157 8.510 8.250 0.155 -0.010 0.450 42 M N -2.095 117.578 119.600 0.122 0.000 2.124 42 M HA -0.439 4.206 4.480 0.028 -0.148 0.253 42 M C 2.849 179.067 176.300 -0.137 0.000 1.077 42 M CA 3.805 59.124 55.300 0.031 0.000 1.085 42 M CB -0.392 32.322 32.600 0.190 0.000 1.320 42 M HN -0.193 8.112 8.290 0.165 0.084 0.404 43 Y N -0.948 119.219 120.300 -0.222 0.000 2.153 43 Y HA -0.385 3.899 4.550 -0.443 0.000 0.289 43 Y C 1.891 177.681 175.900 -0.184 0.000 1.127 43 Y CA 3.083 61.012 58.100 -0.284 0.000 1.131 43 Y CB 0.054 38.382 38.460 -0.219 0.000 0.995 43 Y HN -0.007 8.298 8.280 0.199 0.094 0.505 44 E N -1.511 118.708 120.200 0.032 0.000 2.055 44 E HA -0.556 3.780 4.350 -0.022 0.000 0.209 44 E C 2.247 178.795 176.600 -0.086 0.000 1.036 44 E CA 4.141 60.547 56.400 0.010 0.000 0.849 44 E CB -0.266 29.517 29.700 0.139 0.000 0.767 44 E HN -0.235 8.241 8.360 0.193 0.000 0.461 45 E N -2.988 117.188 120.200 -0.041 0.000 2.097 45 E HA -0.420 3.903 4.350 -0.044 0.000 0.196 45 E C 2.196 178.730 176.600 -0.110 0.000 1.000 45 E CA 2.845 59.214 56.400 -0.052 0.000 0.804 45 E CB -0.933 28.758 29.700 -0.015 0.000 0.740 45 E HN 0.310 8.672 8.360 0.004 0.000 0.454 46 H N -0.721 118.190 119.070 -0.265 0.000 2.491 46 H HA -0.150 4.263 4.556 -0.238 0.000 0.290 46 H C 1.650 176.754 175.328 -0.374 0.000 1.050 46 H CA 2.504 58.351 56.048 -0.334 0.000 1.309 46 H CB 0.229 29.712 29.762 -0.465 0.000 1.392 46 H HN -0.602 7.525 8.280 -0.094 0.097 0.554 47 L N 0.130 121.014 121.223 -0.566 0.000 2.145 47 L HA -0.064 3.825 4.340 -0.752 0.000 0.201 47 L C 1.770 178.449 176.870 -0.317 0.000 1.075 47 L CA 1.518 56.023 54.840 -0.558 0.000 0.773 47 L CB -0.128 41.626 42.059 -0.509 0.000 0.936 47 L HN 0.223 8.016 8.230 -0.390 0.203 0.451 48 K N 0.318 120.596 120.400 -0.203 0.000 2.030 48 K HA -0.440 3.956 4.320 -0.090 -0.130 0.222 48 K C 1.956 178.475 176.600 -0.136 0.000 1.056 48 K CA 3.790 60.003 56.287 -0.122 0.000 0.957 48 K CB -0.149 32.304 32.500 -0.078 0.000 0.727 48 K HN 0.424 8.450 8.250 -0.183 0.114 0.452 49 R N -4.222 116.184 120.500 -0.155 0.000 2.119 49 R HA -0.307 3.975 4.340 -0.097 0.000 0.246 49 R C 2.175 178.383 176.300 -0.154 0.000 1.146 49 R CA 2.334 58.352 56.100 -0.138 0.000 0.962 49 R CB -0.734 29.481 30.300 -0.141 0.000 0.863 49 R HN -0.585 7.587 8.270 -0.163 0.000 0.442 50 M N -3.781 115.681 119.600 -0.229 0.000 2.254 50 M HA -0.181 4.197 4.480 -0.169 0.000 0.265 50 M C 0.367 176.583 176.300 -0.141 0.000 1.066 50 M CA 2.332 57.506 55.300 -0.209 0.000 1.123 50 M CB 0.976 33.387 32.600 -0.315 0.000 1.388 50 M HN -0.295 7.703 8.290 -0.314 0.104 0.425 51 N N -1.418 117.202 118.700 -0.134 0.000 2.569 51 N HA 0.480 5.179 4.740 -0.069 0.000 0.254 51 N C -2.397 173.076 175.510 -0.063 0.000 1.004 51 N CA -1.607 51.394 53.050 -0.081 0.000 0.904 51 N CB 1.262 39.712 38.487 -0.062 0.000 1.165 51 N HN 0.137 8.185 8.380 -0.163 0.234 0.513 52 P HA 0.013 4.408 4.420 -0.042 0.000 0.214 52 P C 0.273 177.557 177.300 -0.027 0.000 1.167 52 P CA 1.750 64.826 63.100 -0.039 0.000 0.882 52 P CB 0.291 31.970 31.700 -0.035 0.000 0.777 53 N N -1.340 117.346 118.700 -0.023 0.000 2.149 53 N HA -0.182 4.549 4.740 -0.014 0.000 0.188 53 N C -0.160 175.343 175.510 -0.012 0.000 1.019 53 N CA 0.998 54.038 53.050 -0.016 0.000 0.857 53 N CB -0.633 37.846 38.487 -0.014 0.000 0.997 53 N HN 0.042 8.407 8.380 -0.025 0.000 0.426 54 S N 1.314 117.006 115.700 -0.013 0.000 3.452 54 S HA 0.054 4.524 4.470 0.001 0.000 0.410 54 S C -1.327 173.273 174.600 -0.000 0.000 1.076 54 S CA -0.229 57.969 58.200 -0.003 0.000 1.538 54 S CB 0.797 63.996 63.200 -0.001 0.000 1.006 54 S HN -0.052 8.237 8.310 -0.019 0.009 0.576 55 P HA 0.083 4.504 4.420 0.001 0.000 0.217 55 P C 0.122 177.427 177.300 0.008 0.000 1.154 55 P CA 1.358 64.459 63.100 0.002 0.000 0.841 55 P CB 0.541 32.240 31.700 -0.001 0.000 0.788 56 S N -4.214 111.491 115.700 0.010 0.000 2.666 56 S HA 0.082 4.563 4.470 0.018 0.000 0.239 56 S C -1.037 173.582 174.600 0.032 0.000 1.031 56 S CA -0.491 57.717 58.200 0.014 0.000 1.015 56 S CB 1.239 64.437 63.200 -0.002 0.000 0.981 56 S HN -0.420 7.894 8.310 0.007 0.000 0.547 57 I N -1.738 118.858 120.570 0.043 0.000 9.254 57 I HA -0.396 3.823 4.170 0.081 0.000 0.126 57 I C -0.860 175.301 176.117 0.073 0.000 1.868 57 I CA 0.955 62.313 61.300 0.097 0.000 2.042 57 I CB -0.126 37.981 38.000 0.178 0.000 3.981 57 I HN -0.517 7.613 8.210 0.028 0.096 0.171 58 T N 2.361 117.010 114.554 0.158 0.000 3.559 58 T HA 0.108 4.324 4.350 -0.223 0.000 0.391 58 T C -1.856 172.954 174.700 0.183 0.000 1.522 58 T CA -0.263 61.840 62.100 0.005 0.000 1.159 58 T CB 1.101 69.957 68.868 -0.020 0.000 1.384 58 T HN -0.199 8.231 8.240 0.317 0.000 0.475 59 Y N 1.876 122.187 120.300 0.018 0.000 2.852 59 Y HA 0.181 4.747 4.550 0.027 0.000 0.350 59 Y C -2.299 173.595 175.900 -0.011 0.000 1.272 59 Y CA -1.039 57.085 58.100 0.041 0.000 1.086 59 Y CB 0.566 39.119 38.460 0.155 0.000 1.408 59 Y HN -0.136 7.806 8.280 -0.562 0.000 0.447 60 D N 1.619 122.136 120.400 0.195 0.000 2.390 60 D HA 0.218 4.824 4.640 -0.058 0.000 0.249 60 D C 0.389 176.664 176.300 -0.040 0.000 1.144 60 D CA 0.184 54.199 54.000 0.025 0.000 0.880 60 D CB 1.218 42.038 40.800 0.033 0.000 1.182 60 D HN 0.053 8.592 8.370 0.280 0.000 0.451 61 I N 3.942 124.374 120.570 -0.230 0.000 2.567 61 I HA -0.423 3.520 4.170 -0.379 0.000 0.257 61 I C 0.933 176.562 176.117 -0.814 0.000 1.184 61 I CA 2.619 63.657 61.300 -0.436 0.000 1.451 61 I CB 0.531 38.293 38.000 -0.396 0.000 1.089 61 I HN 0.415 8.497 8.210 -0.215 0.000 0.441 62 S N -0.688 114.745 115.700 -0.446 0.000 2.406 62 S HA -0.212 3.890 4.470 -0.615 0.000 0.224 62 S C 1.543 175.997 174.600 -0.245 0.000 1.030 62 S CA 2.681 60.664 58.200 -0.363 0.000 0.958 62 S CB -0.512 62.644 63.200 -0.074 0.000 0.811 62 S HN -0.000 8.145 8.310 -0.231 0.026 0.489 63 Q N 0.668 120.377 119.800 -0.152 0.000 2.291 63 Q HA -0.180 4.168 4.340 0.013 0.000 0.205 63 Q C 1.077 176.922 176.000 -0.258 0.000 0.970 63 Q CA 2.522 58.299 55.803 -0.044 0.000 0.876 63 Q CB -0.449 28.353 28.738 0.107 0.000 0.935 63 Q HN 0.020 8.127 8.270 -0.110 0.098 0.455 64 L N -2.240 118.596 121.223 -0.644 0.000 2.131 64 L HA -0.118 2.242 4.340 -3.300 0.000 0.206 64 L C 1.148 177.822 176.870 -0.326 0.000 1.087 64 L CA 2.616 56.651 54.840 -1.343 0.000 0.767 64 L CB -0.072 41.437 42.059 -0.917 0.000 0.917 64 L HN -0.593 7.178 8.230 -0.525 0.144 0.441 65 F N -2.253 117.604 119.950 -0.155 0.000 2.502 65 F HA -0.156 4.364 4.527 -0.012 0.000 0.298 65 F C 1.943 177.737 175.800 -0.009 0.000 1.111 65 F CA -0.146 57.831 58.000 -0.038 0.000 1.445 65 F CB -1.502 37.489 39.000 -0.015 0.000 1.081 65 F HN -0.840 7.104 8.300 -0.429 0.098 0.558 66 D N -0.229 120.272 120.400 0.168 0.000 2.309 66 D HA -0.336 4.379 4.640 0.126 0.000 0.212 66 D C 1.152 177.562 176.300 0.182 0.000 0.968 66 D CA 3.203 57.292 54.000 0.148 0.000 0.882 66 D CB -0.010 40.873 40.800 0.138 0.000 0.918 66 D HN -0.352 7.890 8.370 0.065 0.168 0.503 67 F N -2.686 117.308 119.950 0.073 0.000 2.714 67 F HA 0.143 4.698 4.527 0.047 0.000 0.294 67 F C 0.083 175.915 175.800 0.054 0.000 1.120 67 F CA 0.790 58.831 58.000 0.068 0.000 1.398 67 F CB 1.025 40.099 39.000 0.124 0.000 1.120 67 F HN -0.634 7.707 8.300 0.333 0.158 0.589 68 I N 0.202 120.615 120.570 -0.262 0.000 2.439 68 I HA -0.527 3.201 4.170 -0.737 0.000 0.251 68 I C 0.742 176.697 176.117 -0.269 0.000 1.139 68 I CA 3.305 64.378 61.300 -0.379 0.000 1.438 68 I CB 0.050 37.976 38.000 -0.123 0.000 1.085 68 I HN -0.403 7.695 8.210 0.062 0.150 0.427 69 D N -1.739 118.579 120.400 -0.137 0.000 2.097 69 D HA -0.252 4.337 4.640 -0.086 0.000 0.197 69 D C 2.045 178.283 176.300 -0.104 0.000 0.984 69 D CA 3.045 56.993 54.000 -0.086 0.000 0.826 69 D CB 0.068 40.855 40.800 -0.022 0.000 0.973 69 D HN -0.788 7.530 8.370 -0.066 0.012 0.460 70 D N -0.152 120.185 120.400 -0.105 0.000 2.170 70 D HA -0.302 4.318 4.640 -0.034 0.000 0.193 70 D C 0.964 177.195 176.300 -0.114 0.000 1.004 70 D CA 1.944 55.898 54.000 -0.077 0.000 0.860 70 D CB 0.339 41.119 40.800 -0.034 0.000 0.931 70 D HN -0.473 7.845 8.370 -0.087 0.000 0.448 71 L N -2.955 118.135 121.223 -0.223 0.000 2.453 71 L HA -0.333 3.989 4.340 -0.146 -0.070 0.274 71 L C 0.797 177.605 176.870 -0.103 0.000 1.270 71 L CA 0.791 55.518 54.840 -0.189 0.000 0.822 71 L CB 0.398 42.287 42.059 -0.283 0.000 1.091 71 L HN -0.919 7.006 8.230 -0.351 0.095 0.546 72 A N -1.438 121.339 122.820 -0.071 0.000 1.903 72 A HA -0.066 4.233 4.320 -0.035 0.000 0.213 72 A C -0.659 176.899 177.584 -0.042 0.000 1.185 72 A CA 1.238 53.250 52.037 -0.041 0.000 0.628 72 A CB 1.193 20.181 19.000 -0.020 0.000 0.830 72 A HN 0.735 8.723 8.150 -0.069 0.121 0.446 73 D N -4.348 116.021 120.400 -0.053 0.000 2.334 73 D HA 0.004 4.613 4.640 -0.052 0.000 0.182 73 D C -2.207 174.061 176.300 -0.054 0.000 1.157 73 D CA 0.478 54.451 54.000 -0.046 0.000 0.807 73 D CB 2.117 42.904 40.800 -0.021 0.000 2.649 73 D HN -0.260 8.073 8.370 -0.063 0.000 0.494 74 L N 4.611 125.797 121.223 -0.061 0.000 2.307 74 L HA 0.170 4.468 4.340 -0.071 0.000 0.282 74 L C -1.990 174.861 176.870 -0.030 0.000 1.051 74 L CA -0.204 54.601 54.840 -0.059 0.000 0.804 74 L CB 2.379 44.395 42.059 -0.070 0.000 1.197 74 L HN 0.229 8.421 8.230 -0.064 0.000 0.431 75 S N 0.994 116.666 115.700 -0.045 0.000 2.697 75 S HA 0.441 5.005 4.470 0.006 -0.091 0.289 75 S C -1.721 172.842 174.600 -0.061 0.000 1.149 75 S CA -1.557 56.623 58.200 -0.033 0.000 0.850 75 S CB 3.414 66.594 63.200 -0.035 0.000 1.151 75 S HN 0.152 8.414 8.310 -0.080 0.000 0.491 76 C N -3.886 115.359 119.300 -0.091 0.000 3.239 76 C HA 0.540 5.054 4.460 -0.102 -0.115 0.329 76 C C -2.293 172.538 174.990 -0.265 0.000 1.252 76 C CA -2.239 56.696 59.018 -0.138 0.000 1.323 76 C CB 4.004 31.692 27.740 -0.087 0.000 1.663 76 C HN 0.020 8.190 8.230 -0.101 0.000 0.487 77 L N 1.228 122.340 121.223 -0.184 0.000 2.319 77 L HA 0.501 4.826 4.340 -0.325 -0.180 0.281 77 L C -0.833 175.926 176.870 -0.184 0.000 1.005 77 L CA -1.573 53.162 54.840 -0.175 0.000 0.828 77 L CB 0.901 42.983 42.059 0.038 0.000 1.227 77 L HN 0.036 8.210 8.230 -0.093 0.000 0.415 78 V N 4.751 124.436 119.914 -0.382 0.000 2.370 78 V HA 0.158 4.259 4.120 -0.032 0.000 0.283 78 V C -1.388 174.686 176.094 -0.034 0.000 1.023 78 V CA -0.877 61.309 62.300 -0.190 0.000 0.857 78 V CB 2.194 33.854 31.823 -0.273 0.000 0.985 78 V HN -0.289 7.492 8.190 -0.682 0.000 0.443 79 Y N 9.731 130.029 120.300 -0.002 0.000 2.383 79 Y HA 0.354 5.163 4.550 0.041 -0.234 0.344 79 Y C -0.772 175.153 175.900 0.042 0.000 0.986 79 Y CA -0.860 57.265 58.100 0.042 0.000 1.175 79 Y CB 1.151 39.664 38.460 0.089 0.000 1.152 79 Y HN 0.479 8.919 8.280 0.266 0.000 0.511 80 R N 5.948 126.421 120.500 -0.045 0.000 2.247 80 R HA 0.368 4.795 4.340 0.145 0.000 0.329 80 R C -0.470 175.843 176.300 0.022 0.000 1.014 80 R CA -1.973 54.151 56.100 0.040 0.000 0.907 80 R CB -0.251 30.045 30.300 -0.005 0.000 1.146 80 R HN 0.138 8.234 8.270 -0.290 0.000 0.499 81 A N 5.416 128.357 122.820 0.201 0.000 2.042 81 A HA -0.427 4.099 4.320 0.344 0.000 0.222 81 A C 0.700 178.335 177.584 0.084 0.000 1.167 81 A CA 2.547 54.710 52.037 0.209 0.000 0.649 81 A CB -0.909 18.205 19.000 0.190 0.000 0.809 81 A HN 0.837 9.141 8.150 0.256 0.000 0.457 82 D N -3.287 117.142 120.400 0.048 0.000 2.160 82 D HA -0.230 4.430 4.640 0.033 0.000 0.189 82 D C 1.342 177.641 176.300 -0.002 0.000 1.003 82 D CA 2.625 56.639 54.000 0.022 0.000 0.846 82 D CB 0.085 40.892 40.800 0.012 0.000 0.949 82 D HN 0.040 8.411 8.370 0.058 0.034 0.446 83 T N -6.012 108.516 114.554 -0.044 0.000 3.170 83 T HA 0.080 4.412 4.350 -0.031 0.000 0.288 83 T C -0.776 173.853 174.700 -0.119 0.000 0.992 83 T CA -1.075 60.987 62.100 -0.063 0.000 0.909 83 T CB 0.629 69.455 68.868 -0.071 0.000 1.133 83 T HN -0.431 7.766 8.240 -0.071 0.000 0.530 84 Q N -0.990 118.709 119.800 -0.167 0.000 2.437 84 Q HA -0.398 3.584 4.340 -0.669 -0.043 0.354 84 Q C -1.207 174.460 176.000 -0.555 0.000 1.402 84 Q CA 1.437 57.014 55.803 -0.376 0.000 1.020 84 Q CB -1.560 27.195 28.738 0.028 0.000 1.220 84 Q HN 0.109 8.049 8.270 -0.097 0.271 0.368 85 T N -2.439 111.738 114.554 -0.628 0.000 2.883 85 T HA 0.258 4.454 4.350 -0.256 0.000 0.301 85 T C -2.347 172.144 174.700 -0.349 0.000 1.158 85 T CA -2.432 59.439 62.100 -0.381 0.000 1.007 85 T CB 2.463 71.178 68.868 -0.254 0.000 1.186 85 T HN -0.879 6.992 8.240 -0.615 0.000 0.499 86 Y N 2.254 122.389 120.300 -0.274 0.000 2.331 86 Y HA 0.626 5.248 4.550 -0.244 -0.219 0.338 86 Y C -1.710 174.039 175.900 -0.251 0.000 0.976 86 Y CA -3.610 54.355 58.100 -0.224 0.000 1.137 86 Y CB 0.872 39.263 38.460 -0.115 0.000 1.172 86 Y HN 0.022 8.324 8.280 0.037 0.000 0.478 87 Q N 4.805 124.336 119.800 -0.448 0.000 2.340 87 Q HA 0.525 4.552 4.340 -0.522 0.000 0.259 87 Q C -2.129 173.447 176.000 -0.706 0.000 0.964 87 Q CA -3.749 51.715 55.803 -0.566 0.000 0.900 87 Q CB 1.951 30.423 28.738 -0.443 0.000 1.228 87 Q HN 0.220 8.237 8.270 -0.421 0.000 0.449 88 P HA 0.244 4.688 4.420 -0.225 -0.159 0.279 88 P C -1.312 175.937 177.300 -0.085 0.000 1.318 88 P CA -0.493 62.488 63.100 -0.197 0.000 0.819 88 P CB -0.080 31.599 31.700 -0.034 0.000 0.927 89 Y N 6.179 126.339 120.300 -0.233 0.000 2.496 89 Y HA 0.109 4.541 4.550 -0.197 0.000 0.325 89 Y C 0.341 176.170 175.900 -0.118 0.000 1.271 89 Y CA -2.404 55.542 58.100 -0.256 0.000 1.368 89 Y CB 2.133 40.223 38.460 -0.617 0.000 1.415 89 Y HN 0.187 8.261 8.280 -0.343 0.000 0.527 90 N N -1.174 117.612 118.700 0.142 0.000 2.491 90 N HA 0.198 4.972 4.740 0.056 0.000 0.279 90 N C 1.037 176.617 175.510 0.117 0.000 1.236 90 N CA -0.676 52.427 53.050 0.089 0.000 0.982 90 N CB 1.492 40.013 38.487 0.057 0.000 1.194 90 N HN 0.075 8.546 8.380 0.150 0.000 0.582 91 K N 0.010 120.438 120.400 0.045 0.000 2.057 91 K HA -0.411 3.936 4.320 0.044 -0.001 0.206 91 K C 1.349 177.943 176.600 -0.011 0.000 1.050 91 K CA 4.011 60.304 56.287 0.011 0.000 0.935 91 K CB -0.576 31.892 32.500 -0.053 0.000 0.715 91 K HN 0.096 8.355 8.250 0.015 0.000 0.439 92 D N 0.162 120.547 120.400 -0.025 0.000 2.133 92 D HA -0.352 4.184 4.640 -0.173 0.000 0.192 92 D C 1.456 177.729 176.300 -0.046 0.000 1.001 92 D CA 3.604 57.556 54.000 -0.080 0.000 0.844 92 D CB -1.012 39.760 40.800 -0.048 0.000 0.944 92 D HN 0.185 8.548 8.370 -0.012 0.000 0.447 93 W N -2.064 119.157 121.300 -0.131 0.000 2.350 93 W HA -0.277 4.292 4.660 -0.151 0.000 0.289 93 W C 1.489 177.956 176.519 -0.087 0.000 1.215 93 W CA 2.456 59.728 57.345 -0.123 0.000 1.236 93 W CB 0.113 29.493 29.460 -0.133 0.000 1.130 93 W HN -0.209 8.118 8.180 0.233 -0.007 0.541 94 I N -0.438 120.329 120.570 0.329 0.000 2.333 94 I HA -0.558 3.790 4.170 0.297 0.000 0.246 94 I C 1.708 177.739 176.117 -0.143 0.000 1.106 94 I CA 3.161 64.577 61.300 0.193 0.000 1.411 94 I CB 0.005 38.133 38.000 0.213 0.000 1.082 94 I HN 0.010 8.240 8.210 0.289 0.154 0.420 95 K N -1.666 118.534 120.400 -0.334 0.000 2.360 95 K HA -0.353 3.311 4.320 -1.093 0.000 0.201 95 K C 2.553 178.827 176.600 -0.544 0.000 1.046 95 K CA 3.400 59.164 56.287 -0.872 0.000 0.945 95 K CB -0.837 31.000 32.500 -1.105 0.000 0.750 95 K HN 0.592 8.489 8.250 -0.245 0.206 0.464 96 E N -0.386 119.613 120.200 -0.335 0.000 2.079 96 E HA -0.047 4.186 4.350 -0.195 0.000 0.191 96 E C 1.951 178.424 176.600 -0.213 0.000 0.961 96 E CA 2.249 58.483 56.400 -0.276 0.000 0.823 96 E CB -0.097 29.373 29.700 -0.384 0.000 0.789 96 E HN -0.291 7.691 8.360 -0.330 0.179 0.459 97 K N 0.607 120.765 120.400 -0.402 0.000 2.001 97 K HA -0.266 3.856 4.320 -0.329 0.000 0.214 97 K C 2.377 178.940 176.600 -0.062 0.000 1.050 97 K CA 2.615 58.700 56.287 -0.336 0.000 0.934 97 K CB -0.383 31.782 32.500 -0.559 0.000 0.718 97 K HN -0.457 7.441 8.250 -0.586 0.000 0.443 98 I N -0.961 119.613 120.570 0.006 0.000 2.091 98 I HA -0.582 3.637 4.170 0.083 0.000 0.240 98 I C 0.630 176.861 176.117 0.190 0.000 1.046 98 I CA 4.043 65.419 61.300 0.126 0.000 1.306 98 I CB 0.144 38.272 38.000 0.213 0.000 1.018 98 I HN 0.152 8.335 8.210 -0.044 0.000 0.404 99 Y N -0.580 119.817 120.300 0.162 0.000 2.102 99 Y HA -0.462 4.156 4.550 0.114 0.000 0.280 99 Y C 1.607 177.517 175.900 0.016 0.000 1.178 99 Y CA 3.302 61.479 58.100 0.128 0.000 1.146 99 Y CB -0.229 38.341 38.460 0.185 0.000 0.968 99 Y HN -0.835 7.723 8.280 0.464 0.000 0.504 100 V N -1.592 118.533 119.914 0.351 0.000 2.515 100 V HA -0.580 3.697 4.120 0.262 0.000 0.250 100 V C 1.431 177.552 176.094 0.044 0.000 1.058 100 V CA 3.633 66.047 62.300 0.190 0.000 1.064 100 V CB -0.164 31.709 31.823 0.082 0.000 0.675 100 V HN -0.216 8.072 8.190 0.289 0.075 0.461 101 L N 0.494 121.735 121.223 0.030 0.000 2.191 101 L HA -0.257 4.085 4.340 0.003 0.000 0.212 101 L C 1.465 178.323 176.870 -0.020 0.000 1.103 101 L CA 3.520 58.364 54.840 0.006 0.000 0.769 101 L CB -0.097 41.972 42.059 0.017 0.000 0.908 101 L HN 0.528 8.542 8.230 0.054 0.249 0.438 102 L N -2.845 118.343 121.223 -0.059 0.000 2.270 102 L HA -0.131 4.160 4.340 -0.082 0.000 0.210 102 L C 2.521 179.309 176.870 -0.136 0.000 1.104 102 L CA 1.514 56.283 54.840 -0.118 0.000 0.804 102 L CB -2.008 39.935 42.059 -0.194 0.000 0.937 102 L HN -0.232 7.821 8.230 -0.054 0.145 0.450 103 R N -0.174 120.250 120.500 -0.126 0.000 2.070 103 R HA -0.311 3.945 4.340 -0.139 0.000 0.232 103 R C 2.161 178.430 176.300 -0.051 0.000 1.138 103 R CA 2.722 58.766 56.100 -0.094 0.000 0.936 103 R CB -0.806 29.480 30.300 -0.024 0.000 0.839 103 R HN -0.537 7.516 8.270 -0.102 0.157 0.429 104 R N -3.124 117.359 120.500 -0.028 0.000 2.075 104 R HA -0.281 4.050 4.340 -0.015 0.000 0.232 104 R C 1.937 178.224 176.300 -0.022 0.000 1.126 104 R CA 2.372 58.462 56.100 -0.017 0.000 0.963 104 R CB -0.896 29.401 30.300 -0.004 0.000 0.858 104 R HN -0.566 7.692 8.270 -0.019 0.000 0.435 105 Q N -2.204 117.579 119.800 -0.027 0.000 2.217 105 Q HA -0.271 4.061 4.340 -0.013 0.000 0.209 105 Q C 1.300 177.280 176.000 -0.032 0.000 0.988 105 Q CA 2.384 58.172 55.803 -0.025 0.000 0.878 105 Q CB -0.099 28.622 28.738 -0.029 0.000 0.909 105 Q HN -0.451 7.802 8.270 -0.029 0.000 0.424 106 A N -2.307 120.485 122.820 -0.047 0.000 1.861 106 A HA -0.126 4.166 4.320 -0.047 0.000 0.214 106 A C 0.777 178.342 177.584 -0.033 0.000 1.322 106 A CA 1.767 53.775 52.037 -0.048 0.000 0.601 106 A CB 0.411 19.371 19.000 -0.067 0.000 0.966 106 A HN -0.569 7.429 8.150 -0.057 0.118 0.471 107 Q N -5.094 114.688 119.800 -0.031 0.000 1.914 107 Q HA 0.098 4.428 4.340 -0.017 0.000 0.153 107 Q C 1.169 177.159 176.000 -0.016 0.000 0.517 107 Q CA 0.078 55.869 55.803 -0.021 0.000 0.790 107 Q CB 1.846 30.572 28.738 -0.020 0.000 0.992 107 Q HN -0.005 8.243 8.270 -0.037 0.000 0.318 108 Q N -2.268 117.522 119.800 -0.017 0.000 2.446 108 Q HA -0.345 3.989 4.340 -0.010 0.000 0.184 108 Q C -0.367 175.630 176.000 -0.006 0.000 2.887 108 Q CA 2.299 58.096 55.803 -0.010 0.000 0.208 108 Q CB -0.815 27.919 28.738 -0.008 0.000 0.206 108 Q HN 0.185 8.443 8.270 -0.021 0.000 0.395 109 A N -1.461 121.356 122.820 -0.005 0.000 1.657 109 A HA 0.253 4.571 4.320 -0.004 0.000 0.202 109 A C -0.639 176.943 177.584 -0.003 0.000 1.712 109 A CA 0.609 52.645 52.037 -0.003 0.000 1.203 109 A CB 1.424 20.424 19.000 -0.000 0.000 1.093 109 A HN 0.257 8.355 8.150 -0.006 0.048 0.507 110 G N -0.630 108.169 108.800 -0.002 0.000 2.734 110 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.277 110 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.277 110 G C -0.541 174.359 174.900 0.001 0.000 1.099 110 G CA 0.039 45.138 45.100 -0.001 0.000 1.218 110 G HN 0.081 8.371 8.290 -0.001 0.000 0.554 111 K N 0.000 120.402 120.400 0.003 0.000 2.780 111 K HA 0.000 4.322 4.320 0.003 0.000 0.191 111 K CA 0.000 56.289 56.287 0.004 0.000 0.838 111 K CB 0.000 32.503 32.500 0.005 0.000 1.064 111 K HN 0.000 8.252 8.250 0.003 0.000 0.543