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 2kou_1_A DATA FIRST_RESID 1 DATA SEQUENCE ISGGSSISMM YKYCSRLPHD EFFQPKPEFQ FKPVDEFGGT ICRITLPANA DATA SEQUENCE PISEIESSLL PSTEAAKKDA CLKAVHELHN LGVLNDFLLP DSKDEIEDEL DATA SEQUENCE SD 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 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 1 I C 0.000 176.106 176.117 -0.018 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 1 I CB 0.000 37.991 38.000 -0.015 0.000 1.214 2 S N 6.778 122.467 115.700 -0.019 0.000 2.464 2 S HA 0.372 4.828 4.470 -0.023 0.000 0.313 2 S C -0.329 174.254 174.600 -0.028 0.000 1.078 2 S CA -0.072 58.115 58.200 -0.022 0.000 1.096 2 S CB 0.062 63.251 63.200 -0.018 0.000 1.032 2 S HN 0.426 8.726 8.310 -0.017 0.000 0.498 3 G N 1.392 110.169 108.800 -0.038 0.000 2.820 3 G HA2 0.277 4.210 3.960 -0.044 0.000 0.291 3 G HA3 0.277 4.202 3.960 -0.058 0.000 0.291 3 G C -1.819 173.041 174.900 -0.067 0.000 1.323 3 G CA -0.050 45.019 45.100 -0.051 0.000 1.055 3 G HN 0.041 8.308 8.290 -0.038 0.000 0.520 4 G N -1.331 107.414 108.800 -0.091 0.000 3.815 4 G HA2 -0.221 3.651 3.960 -0.147 0.000 0.112 4 G HA3 -0.221 3.690 3.960 -0.083 0.000 0.112 4 G C 0.119 174.946 174.900 -0.122 0.000 2.124 4 G CA 0.818 45.851 45.100 -0.113 0.000 0.991 4 G HN -0.295 7.940 8.290 -0.093 0.000 0.287 5 S N 1.905 117.561 115.700 -0.074 0.000 2.399 5 S HA -0.292 4.141 4.470 -0.061 0.000 0.231 5 S C 1.968 176.540 174.600 -0.047 0.000 1.022 5 S CA 2.888 61.056 58.200 -0.054 0.000 0.983 5 S CB 0.005 63.189 63.200 -0.026 0.000 0.803 5 S HN 0.198 8.474 8.310 -0.057 0.000 0.480 6 S N 0.778 116.449 115.700 -0.049 0.000 2.402 6 S HA -0.292 4.185 4.470 0.013 0.000 0.229 6 S C 1.642 176.211 174.600 -0.052 0.000 1.021 6 S CA 2.940 61.124 58.200 -0.026 0.000 0.974 6 S CB -0.196 62.987 63.200 -0.028 0.000 0.800 6 S HN 0.011 8.275 8.310 -0.054 0.013 0.484 7 I N 2.437 122.916 120.570 -0.153 0.000 2.202 7 I HA -0.369 3.689 4.170 -0.186 0.000 0.242 7 I C 1.577 177.549 176.117 -0.241 0.000 1.091 7 I CA 3.203 64.320 61.300 -0.305 0.000 1.368 7 I CB -0.397 37.227 38.000 -0.626 0.000 1.058 7 I HN -0.401 7.576 8.210 -0.168 0.133 0.410 8 S N -0.653 114.932 115.700 -0.191 0.000 2.413 8 S HA -0.335 4.102 4.470 -0.055 0.000 0.237 8 S C 2.087 176.719 174.600 0.054 0.000 1.044 8 S CA 3.521 61.687 58.200 -0.056 0.000 1.024 8 S CB -0.282 62.895 63.200 -0.039 0.000 0.829 8 S HN -0.335 7.858 8.310 -0.196 0.000 0.475 9 M N -0.514 119.125 119.600 0.066 0.000 2.248 9 M HA -0.138 4.420 4.480 0.129 0.000 0.265 9 M C 2.248 178.672 176.300 0.207 0.000 1.079 9 M CA 2.801 58.184 55.300 0.139 0.000 1.150 9 M CB 0.009 32.709 32.600 0.166 0.000 1.366 9 M HN -0.825 7.346 8.290 0.027 0.136 0.433 10 M N -0.812 118.896 119.600 0.180 0.000 2.200 10 M HA -0.329 4.286 4.480 0.224 0.000 0.265 10 M C 2.619 179.127 176.300 0.348 0.000 1.066 10 M CA 3.902 59.334 55.300 0.220 0.000 1.127 10 M CB -0.281 32.397 32.600 0.130 0.000 1.379 10 M HN -0.831 7.428 8.290 0.102 0.092 0.420 11 Y N -1.660 118.693 120.300 0.088 0.000 2.224 11 Y HA -0.331 4.264 4.550 0.075 0.000 0.289 11 Y C 1.926 177.890 175.900 0.108 0.000 1.146 11 Y CA 1.062 59.209 58.100 0.078 0.000 1.182 11 Y CB -1.125 37.358 38.460 0.039 0.000 0.983 11 Y HN 1.024 9.381 8.280 0.352 0.135 0.524 12 K N -0.789 119.778 120.400 0.279 0.000 2.113 12 K HA -0.363 4.046 4.320 0.148 0.000 0.208 12 K C 2.587 179.299 176.600 0.187 0.000 1.047 12 K CA 3.202 59.600 56.287 0.185 0.000 0.928 12 K CB -0.421 32.164 32.500 0.142 0.000 0.716 12 K HN -0.635 7.779 8.250 0.273 0.000 0.446 13 Y N -1.235 119.141 120.300 0.128 0.000 2.181 13 Y HA -0.281 4.345 4.550 0.127 0.000 0.288 13 Y C 2.266 178.225 175.900 0.099 0.000 1.146 13 Y CA 3.114 61.286 58.100 0.121 0.000 1.164 13 Y CB 0.217 38.752 38.460 0.125 0.000 0.982 13 Y HN -0.648 7.777 8.280 0.410 0.101 0.515 14 C N 0.252 119.717 119.300 0.274 0.000 2.450 14 C HA -0.221 4.349 4.460 0.184 0.000 0.279 14 C C 1.890 176.919 174.990 0.064 0.000 1.335 14 C CA 1.739 60.839 59.018 0.137 0.000 1.749 14 C CB -2.153 25.597 27.740 0.016 0.000 1.963 14 C HN -0.251 8.040 8.230 0.273 0.103 0.501 15 S N 0.964 116.713 115.700 0.082 0.000 2.462 15 S HA -0.233 4.480 4.470 0.043 -0.218 0.243 15 S C 0.500 175.175 174.600 0.125 0.000 1.003 15 S CA 2.160 60.411 58.200 0.084 0.000 0.970 15 S CB -0.278 62.987 63.200 0.109 0.000 0.762 15 S HN 0.343 8.503 8.310 0.118 0.221 0.510 16 R N -1.548 119.020 120.500 0.114 0.000 2.357 16 R HA -0.202 4.379 4.340 0.402 0.000 0.202 16 R C 0.652 176.837 176.300 -0.191 0.000 1.047 16 R CA 0.666 56.873 56.100 0.178 0.000 1.034 16 R CB -0.009 30.365 30.300 0.123 0.000 0.875 16 R HN -0.804 7.352 8.270 0.104 0.176 0.473 17 L N 0.074 121.148 121.223 -0.247 0.000 2.483 17 L HA -0.188 3.774 4.340 -0.628 0.000 0.277 17 L C -1.337 174.961 176.870 -0.955 0.000 1.248 17 L CA 0.001 54.522 54.840 -0.531 0.000 0.825 17 L CB 0.444 42.347 42.059 -0.260 0.000 1.096 17 L HN -0.177 7.807 8.230 -0.082 0.197 0.512 18 P HA -0.071 3.662 4.420 -1.145 0.000 0.215 18 P C 0.116 177.251 177.300 -0.276 0.000 1.157 18 P CA 1.859 64.445 63.100 -0.856 0.000 0.856 18 P CB 0.487 31.710 31.700 -0.795 0.000 0.786 19 H N -1.554 117.340 119.070 -0.293 0.000 2.492 19 H HA -0.261 4.251 4.556 -0.073 0.000 0.296 19 H C -0.097 175.209 175.328 -0.036 0.000 1.095 19 H CA 1.855 57.834 56.048 -0.116 0.000 1.281 19 H CB -0.188 29.517 29.762 -0.096 0.000 1.374 19 H HN -0.127 8.005 8.280 -0.247 0.000 0.545 20 D N -3.870 116.587 120.400 0.095 0.000 2.348 20 D HA -0.020 4.709 4.640 0.149 0.000 0.253 20 D C 1.119 177.566 176.300 0.244 0.000 1.161 20 D CA 0.460 54.557 54.000 0.162 0.000 0.876 20 D CB 0.900 41.794 40.800 0.157 0.000 1.160 20 D HN -0.554 7.630 8.370 -0.042 0.161 0.459 21 E N 5.740 126.073 120.200 0.221 0.000 2.285 21 E HA -0.167 4.271 4.350 0.145 0.000 0.194 21 E C -0.679 176.010 176.600 0.149 0.000 0.997 21 E CA 1.543 58.047 56.400 0.174 0.000 0.845 21 E CB -0.441 29.348 29.700 0.147 0.000 0.782 21 E HN 0.481 8.968 8.360 0.212 0.000 0.491 22 F N -1.281 118.714 119.950 0.075 0.000 2.693 22 F HA 0.001 4.529 4.527 0.002 0.000 0.303 22 F C -1.183 174.648 175.800 0.052 0.000 1.097 22 F CA 0.169 58.191 58.000 0.038 0.000 1.330 22 F CB 1.068 40.090 39.000 0.037 0.000 1.067 22 F HN -0.689 7.962 8.300 0.409 -0.106 0.565 23 F N 1.594 121.592 119.950 0.079 0.000 2.438 23 F HA 0.028 4.579 4.527 0.041 0.000 0.356 23 F C -1.030 174.752 175.800 -0.030 0.000 1.099 23 F CA -0.312 57.700 58.000 0.021 0.000 1.185 23 F CB 1.053 40.049 39.000 -0.006 0.000 1.115 23 F HN -0.904 7.395 8.300 0.359 0.217 0.526 24 Q N 5.509 124.989 119.800 -0.532 0.000 2.227 24 Q HA 0.321 4.253 4.340 -0.679 0.000 0.245 24 Q C -2.171 173.307 176.000 -0.869 0.000 0.926 24 Q CA -2.572 52.841 55.803 -0.651 0.000 0.895 24 Q CB 1.056 29.607 28.738 -0.311 0.000 1.230 24 Q HN 0.120 8.315 8.270 -0.126 0.000 0.450 25 P HA 0.043 4.308 4.420 -0.260 0.000 0.282 25 P C -1.332 175.945 177.300 -0.039 0.000 1.274 25 P CA -0.007 62.921 63.100 -0.287 0.000 0.770 25 P CB 0.372 31.956 31.700 -0.193 0.000 0.867 26 K N -0.246 120.230 120.400 0.126 0.000 1.934 26 K HA 0.054 4.466 4.320 0.152 0.000 0.141 26 K C -2.442 174.293 176.600 0.226 0.000 2.505 26 K CA 0.762 57.161 56.287 0.187 0.000 1.204 26 K CB -0.044 32.609 32.500 0.255 0.000 2.779 26 K HN 0.295 8.686 8.250 0.235 0.000 0.384 27 P HA -0.008 4.527 4.420 0.191 0.000 0.274 27 P C -1.135 176.296 177.300 0.220 0.000 1.256 27 P CA -0.351 62.889 63.100 0.234 0.000 0.795 27 P CB 0.642 32.473 31.700 0.218 0.000 1.038 28 E N -2.726 117.575 120.200 0.168 0.000 2.340 28 E HA 0.266 4.733 4.350 0.195 0.000 0.273 28 E C -1.503 175.206 176.600 0.182 0.000 0.891 28 E CA -1.272 55.224 56.400 0.161 0.000 0.757 28 E CB 4.608 34.369 29.700 0.101 0.000 1.231 28 E HN -0.230 8.225 8.360 0.159 0.000 0.439 29 F N 0.665 120.527 119.950 -0.146 0.000 2.561 29 F HA 0.556 5.004 4.527 -0.132 0.000 0.313 29 F C -2.061 173.486 175.800 -0.422 0.000 1.126 29 F CA -1.624 56.226 58.000 -0.250 0.000 0.918 29 F CB 3.047 41.857 39.000 -0.317 0.000 1.199 29 F HN 0.090 8.629 8.300 0.399 0.000 0.444 30 Q N 2.272 121.639 119.800 -0.721 0.000 2.289 30 Q HA 0.269 3.870 4.340 -1.232 0.000 0.270 30 Q C -2.657 173.103 176.000 -0.400 0.000 1.038 30 Q CA -0.977 54.365 55.803 -0.768 0.000 0.812 30 Q CB 4.790 33.308 28.738 -0.366 0.000 1.300 30 Q HN 0.618 8.694 8.270 -0.322 0.000 0.427 31 F N 2.230 122.050 119.950 -0.217 0.000 2.495 31 F HA 0.632 5.235 4.527 -0.059 -0.112 0.327 31 F C 0.176 175.931 175.800 -0.076 0.000 1.103 31 F CA -3.416 54.526 58.000 -0.096 0.000 0.949 31 F CB 2.536 41.501 39.000 -0.060 0.000 1.142 31 F HN 0.159 8.136 8.300 -0.538 0.000 0.457 32 K N 3.403 123.892 120.400 0.149 0.000 2.449 32 K HA 0.597 4.948 4.320 0.051 0.000 0.257 32 K C -2.542 174.094 176.600 0.059 0.000 0.989 32 K CA -3.776 52.553 56.287 0.070 0.000 0.916 32 K CB 2.194 34.718 32.500 0.041 0.000 1.136 32 K HN 1.075 9.323 8.250 0.166 0.101 0.439 33 P HA 0.071 4.510 4.420 0.031 0.000 0.282 33 P C -1.365 175.951 177.300 0.026 0.000 1.262 33 P CA -0.370 62.751 63.100 0.034 0.000 0.773 33 P CB 0.180 31.900 31.700 0.033 0.000 0.879 34 V N 5.156 125.086 119.914 0.028 0.000 3.141 34 V HA 0.211 4.343 4.120 0.021 0.000 0.312 34 V C -0.460 175.660 176.094 0.043 0.000 1.157 34 V CA -2.409 59.909 62.300 0.031 0.000 1.041 34 V CB 3.346 35.190 31.823 0.036 0.000 1.071 34 V HN -0.389 7.817 8.190 0.027 0.000 0.441 35 D N 1.547 121.979 120.400 0.053 0.000 2.354 35 D HA 0.011 4.692 4.640 0.069 0.000 0.238 35 D C 1.447 177.835 176.300 0.147 0.000 1.250 35 D CA 0.662 54.718 54.000 0.093 0.000 0.911 35 D CB 1.161 42.010 40.800 0.080 0.000 1.163 35 D HN 0.058 8.450 8.370 0.037 0.000 0.456 36 E N -1.060 119.247 120.200 0.178 0.000 2.401 36 E HA -0.305 4.087 4.350 0.071 0.000 0.199 36 E C 1.458 178.133 176.600 0.126 0.000 1.023 36 E CA 2.401 58.874 56.400 0.122 0.000 0.859 36 E CB -0.283 29.465 29.700 0.080 0.000 0.780 36 E HN 0.561 9.033 8.360 0.187 0.000 0.523 37 F N -0.637 119.311 119.950 -0.004 0.000 2.641 37 F HA -0.102 4.423 4.527 -0.003 0.000 0.298 37 F C 0.394 176.192 175.800 -0.003 0.000 1.146 37 F CA 0.885 58.883 58.000 -0.003 0.000 1.464 37 F CB -0.139 38.860 39.000 -0.002 0.000 1.101 37 F HN -0.354 8.222 8.300 0.562 0.061 0.585 38 G N -4.309 104.579 108.800 0.147 0.000 5.580 38 G HA2 0.223 4.217 3.960 0.056 0.000 0.197 38 G HA3 0.223 4.237 3.960 0.089 0.000 0.197 38 G C -0.733 174.198 174.900 0.051 0.000 0.741 38 G CA -0.123 45.025 45.100 0.081 0.000 0.692 38 G HN -0.347 7.853 8.290 0.148 0.178 0.300 39 G N 1.202 110.026 108.800 0.041 0.000 2.698 39 G HA2 -0.533 3.438 3.960 0.018 0.000 0.346 39 G HA3 -0.533 3.463 3.960 0.006 -0.032 0.346 39 G C -1.131 173.781 174.900 0.021 0.000 1.287 39 G CA 0.918 46.030 45.100 0.020 0.000 0.990 39 G HN -0.613 7.609 8.290 0.044 0.094 0.545 40 T N 3.397 117.955 114.554 0.006 0.000 2.907 40 T HA 0.504 4.945 4.350 0.021 -0.078 0.292 40 T C -1.312 173.400 174.700 0.020 0.000 1.043 40 T CA -0.478 61.627 62.100 0.009 0.000 1.003 40 T CB 3.198 72.054 68.868 -0.020 0.000 1.084 40 T HN 0.188 8.340 8.240 -0.004 0.086 0.483 41 I N 2.385 122.978 120.570 0.039 0.000 2.312 41 I HA 0.237 4.432 4.170 0.040 0.000 0.290 41 I C -1.614 174.555 176.117 0.087 0.000 1.008 41 I CA -3.707 57.623 61.300 0.050 0.000 1.226 41 I CB -1.571 36.454 38.000 0.042 0.000 1.371 41 I HN 0.931 9.059 8.210 0.043 0.108 0.468 42 C N 6.325 125.681 119.300 0.093 0.000 2.307 42 C HA 0.415 5.037 4.460 0.270 0.000 0.340 42 C C -1.088 173.977 174.990 0.125 0.000 1.275 42 C CA -2.164 56.952 59.018 0.163 0.000 1.811 42 C CB 2.052 29.877 27.740 0.143 0.000 2.372 42 C HN 0.281 8.550 8.230 0.065 0.000 0.531 43 R N 6.318 126.891 120.500 0.122 0.000 2.371 43 R HA 0.472 4.975 4.340 0.061 -0.126 0.312 43 R C -2.351 173.979 176.300 0.050 0.000 0.980 43 R CA -1.442 54.691 56.100 0.055 0.000 0.867 43 R CB 2.470 32.772 30.300 0.003 0.000 1.163 43 R HN 1.097 9.356 8.270 0.162 0.108 0.492 44 I N 6.446 127.067 120.570 0.084 0.000 2.474 44 I HA 0.299 4.645 4.170 0.096 -0.119 0.294 44 I C -1.925 174.251 176.117 0.098 0.000 1.005 44 I CA -1.267 60.100 61.300 0.112 0.000 1.113 44 I CB 3.865 41.971 38.000 0.177 0.000 1.289 44 I HN -0.157 8.104 8.210 0.085 0.000 0.436 45 T N 7.734 122.344 114.554 0.094 0.000 2.991 45 T HA 0.336 4.734 4.350 0.081 0.000 0.303 45 T C -1.841 172.913 174.700 0.090 0.000 1.015 45 T CA -1.629 60.518 62.100 0.077 0.000 1.007 45 T CB 1.392 70.286 68.868 0.043 0.000 1.034 45 T HN -0.173 8.126 8.240 0.099 0.000 0.446 46 L N 6.038 127.309 121.223 0.080 0.000 2.431 46 L HA 0.344 4.744 4.340 0.100 0.000 0.260 46 L C -1.515 175.364 176.870 0.015 0.000 1.098 46 L CA -2.973 51.905 54.840 0.065 0.000 0.800 46 L CB 0.251 42.343 42.059 0.054 0.000 1.210 46 L HN 0.216 8.491 8.230 0.074 0.000 0.465 47 P HA 0.150 4.566 4.420 -0.006 0.000 0.276 47 P C 0.238 177.467 177.300 -0.118 0.000 1.252 47 P CA -1.040 62.039 63.100 -0.035 0.000 0.802 47 P CB 0.674 32.382 31.700 0.013 0.000 1.035 48 A N -0.078 122.692 122.820 -0.083 0.000 2.139 48 A HA -0.285 3.985 4.320 -0.082 0.000 0.221 48 A C 0.577 178.059 177.584 -0.169 0.000 1.159 48 A CA 2.448 54.428 52.037 -0.094 0.000 0.662 48 A CB -0.347 18.621 19.000 -0.052 0.000 0.796 48 A HN 0.384 8.507 8.150 -0.045 0.000 0.463 49 N N -4.000 114.546 118.700 -0.257 0.000 2.453 49 N HA -0.180 4.417 4.740 -0.237 0.000 0.183 49 N C -0.679 174.391 175.510 -0.734 0.000 1.041 49 N CA 1.339 54.129 53.050 -0.434 0.000 0.900 49 N CB 0.193 38.396 38.487 -0.473 0.000 0.961 49 N HN -0.196 8.011 8.380 -0.207 0.049 0.443 50 A N -1.400 121.056 122.820 -0.606 0.000 2.350 50 A HA 0.575 4.609 4.320 -0.478 0.000 0.324 50 A C -2.540 174.930 177.584 -0.190 0.000 1.118 50 A CA -2.917 48.844 52.037 -0.460 0.000 0.783 50 A CB 1.759 20.502 19.000 -0.428 0.000 1.236 50 A HN 0.149 7.849 8.150 -0.429 0.193 0.457 51 P HA -0.014 4.376 4.420 -0.051 0.000 0.204 51 P C -0.611 176.685 177.300 -0.007 0.000 1.215 51 P CA 0.838 63.912 63.100 -0.044 0.000 0.908 51 P CB 0.368 32.056 31.700 -0.020 0.000 0.738 52 I N -7.312 113.275 120.570 0.028 0.000 2.924 52 I HA 0.516 4.926 4.170 0.047 -0.212 0.316 52 I C 0.017 176.202 176.117 0.113 0.000 1.014 52 I CA -2.363 58.973 61.300 0.060 0.000 1.106 52 I CB 2.232 40.269 38.000 0.061 0.000 1.311 52 I HN -0.393 7.837 8.210 0.034 0.000 0.502 53 S N -2.706 113.076 115.700 0.136 0.000 4.452 53 S HA -0.130 4.487 4.470 0.246 0.000 0.076 53 S C -1.357 173.351 174.600 0.180 0.000 0.859 53 S CA 0.647 58.985 58.200 0.231 0.000 0.979 53 S CB 0.450 63.845 63.200 0.324 0.000 0.500 53 S HN 0.321 8.693 8.310 0.103 0.000 0.778 54 E N 0.757 121.028 120.200 0.118 0.000 2.384 54 E HA 0.093 4.725 4.350 0.113 -0.214 0.266 54 E C -0.943 175.702 176.600 0.075 0.000 1.012 54 E CA -0.626 55.831 56.400 0.093 0.000 0.901 54 E CB 0.439 30.178 29.700 0.064 0.000 0.967 54 E HN -0.251 8.167 8.360 0.096 0.000 0.435 55 I N 4.072 124.686 120.570 0.074 0.000 2.529 55 I HA 0.170 4.368 4.170 0.046 0.000 0.284 55 I C -1.596 174.554 176.117 0.056 0.000 1.088 55 I CA -0.702 60.631 61.300 0.055 0.000 1.062 55 I CB 1.704 39.730 38.000 0.044 0.000 1.218 55 I HN -0.245 8.017 8.210 0.086 0.000 0.442 56 E N 6.829 127.055 120.200 0.044 0.000 2.220 56 E HA 0.917 5.627 4.350 0.050 -0.330 0.256 56 E C -0.950 175.670 176.600 0.034 0.000 0.881 56 E CA -0.982 55.443 56.400 0.041 0.000 0.766 56 E CB 1.910 31.630 29.700 0.033 0.000 1.187 56 E HN 0.265 8.647 8.360 0.038 0.000 0.419 57 S N 3.331 119.052 115.700 0.035 0.000 2.709 57 S HA 0.065 4.551 4.470 0.027 0.000 0.305 57 S C -1.335 173.280 174.600 0.026 0.000 0.974 57 S CA -0.214 58.002 58.200 0.028 0.000 0.837 57 S CB 1.216 64.430 63.200 0.023 0.000 1.032 57 S HN -0.174 8.162 8.310 0.043 0.000 0.461 58 S N 5.514 121.228 115.700 0.023 0.000 2.624 58 S HA 0.700 5.383 4.470 0.018 -0.201 0.263 58 S C -0.807 173.799 174.600 0.009 0.000 1.287 58 S CA 0.291 58.502 58.200 0.018 0.000 0.990 58 S CB 1.099 64.313 63.200 0.023 0.000 0.950 58 S HN 0.462 8.786 8.310 0.024 0.000 0.561 59 L N -0.374 120.850 121.223 0.001 0.000 2.899 59 L HA 0.025 4.363 4.340 -0.004 0.000 0.329 59 L C -1.836 175.025 176.870 -0.014 0.000 1.061 59 L CA 0.939 55.776 54.840 -0.006 0.000 1.569 59 L CB 1.316 43.371 42.059 -0.007 0.000 2.617 59 L HN 0.344 8.574 8.230 -0.001 0.000 0.549 60 L N 0.146 121.357 121.223 -0.020 0.000 2.346 60 L HA 0.649 4.973 4.340 -0.026 0.000 0.274 60 L C -1.744 175.109 176.870 -0.029 0.000 1.007 60 L CA -3.350 51.472 54.840 -0.029 0.000 0.818 60 L CB 0.734 42.767 42.059 -0.042 0.000 1.284 60 L HN -0.364 7.855 8.230 -0.019 0.000 0.424 61 P HA 0.027 4.441 4.420 -0.010 0.000 0.245 61 P C -1.126 176.155 177.300 -0.033 0.000 1.212 61 P CA 0.485 63.573 63.100 -0.019 0.000 0.774 61 P CB 0.358 32.050 31.700 -0.014 0.000 0.999 62 S N -3.763 111.904 115.700 -0.055 0.000 2.532 62 S HA 0.106 4.535 4.470 -0.068 0.000 0.301 62 S C 0.547 175.063 174.600 -0.140 0.000 1.083 62 S CA -1.839 56.311 58.200 -0.082 0.000 1.025 62 S CB 1.835 64.988 63.200 -0.079 0.000 1.056 62 S HN -0.750 7.440 8.310 -0.055 0.087 0.494 63 T N 6.702 121.135 114.554 -0.201 0.000 2.770 63 T HA -0.266 3.871 4.350 -0.356 0.000 0.263 63 T C 1.539 175.904 174.700 -0.558 0.000 1.039 63 T CA 5.039 66.892 62.100 -0.413 0.000 1.142 63 T CB 0.216 68.827 68.868 -0.428 0.000 0.868 63 T HN 0.503 8.648 8.240 -0.158 0.000 0.435 64 E N 0.996 120.973 120.200 -0.372 0.000 2.085 64 E HA -0.439 3.698 4.350 -0.354 0.000 0.194 64 E C 2.038 178.520 176.600 -0.197 0.000 0.994 64 E CA 3.615 59.848 56.400 -0.278 0.000 0.801 64 E CB -0.655 28.948 29.700 -0.161 0.000 0.743 64 E HN 0.522 8.723 8.360 -0.266 0.000 0.453 65 A N -1.184 121.543 122.820 -0.155 0.000 1.874 65 A HA -0.055 4.215 4.320 -0.084 0.000 0.214 65 A C 1.682 179.210 177.584 -0.094 0.000 1.189 65 A CA 2.420 54.397 52.037 -0.100 0.000 0.615 65 A CB -0.810 18.146 19.000 -0.074 0.000 0.830 65 A HN -0.122 7.936 8.150 -0.153 0.000 0.443 66 A N -0.659 122.091 122.820 -0.116 0.000 1.927 66 A HA -0.430 3.861 4.320 -0.048 0.000 0.220 66 A C 1.732 179.285 177.584 -0.051 0.000 1.185 66 A CA 3.474 55.463 52.037 -0.080 0.000 0.639 66 A CB -0.538 18.409 19.000 -0.087 0.000 0.820 66 A HN 0.578 8.509 8.150 -0.141 0.134 0.451 67 K N -3.544 116.792 120.400 -0.108 0.000 2.097 67 K HA -0.372 4.034 4.320 0.142 0.000 0.205 67 K C 1.852 178.478 176.600 0.043 0.000 1.050 67 K CA 3.116 59.425 56.287 0.035 0.000 0.938 67 K CB -0.536 31.998 32.500 0.057 0.000 0.718 67 K HN 0.369 8.361 8.250 -0.245 0.112 0.442 68 K N 0.228 120.617 120.400 -0.018 0.000 2.152 68 K HA -0.343 3.979 4.320 0.003 0.000 0.206 68 K C 1.806 178.398 176.600 -0.013 0.000 1.048 68 K CA 3.564 59.843 56.287 -0.014 0.000 0.933 68 K CB -0.528 31.951 32.500 -0.035 0.000 0.721 68 K HN -0.654 7.441 8.250 -0.064 0.116 0.447 69 D N -0.607 119.783 120.400 -0.017 0.000 2.077 69 D HA -0.266 4.353 4.640 -0.035 0.000 0.193 69 D C 1.763 178.050 176.300 -0.022 0.000 0.989 69 D CA 3.550 57.536 54.000 -0.023 0.000 0.831 69 D CB -0.258 40.533 40.800 -0.015 0.000 0.979 69 D HN -0.227 8.014 8.370 -0.021 0.116 0.449 70 A N -0.834 121.993 122.820 0.011 0.000 1.940 70 A HA -0.345 3.980 4.320 0.008 0.000 0.219 70 A C 2.351 179.929 177.584 -0.009 0.000 1.176 70 A CA 3.426 55.477 52.037 0.023 0.000 0.631 70 A CB -0.693 18.352 19.000 0.075 0.000 0.814 70 A HN -0.499 7.667 8.150 0.026 0.000 0.446 71 C N -2.362 116.945 119.300 0.013 0.000 2.453 71 C HA -0.468 4.015 4.460 0.038 0.000 0.277 71 C C 1.987 176.857 174.990 -0.199 0.000 1.262 71 C CA 5.305 64.317 59.018 -0.010 0.000 1.718 71 C CB -0.003 27.795 27.740 0.095 0.000 2.031 71 C HN 0.519 8.577 8.230 0.041 0.197 0.480 72 L N -0.011 121.138 121.223 -0.123 0.000 2.027 72 L HA -0.424 3.819 4.340 -0.163 0.000 0.206 72 L C 2.194 178.924 176.870 -0.234 0.000 1.074 72 L CA 3.351 58.090 54.840 -0.169 0.000 0.745 72 L CB -0.508 41.480 42.059 -0.119 0.000 0.898 72 L HN 0.616 8.601 8.230 -0.065 0.206 0.433 73 K N -1.691 118.614 120.400 -0.158 0.000 2.147 73 K HA -0.312 3.962 4.320 -0.077 0.000 0.205 73 K C 2.520 179.054 176.600 -0.111 0.000 1.049 73 K CA 3.245 59.476 56.287 -0.093 0.000 0.936 73 K CB -0.231 32.248 32.500 -0.034 0.000 0.722 73 K HN 0.764 8.820 8.250 -0.112 0.127 0.446 74 A N -0.168 122.504 122.820 -0.247 0.000 1.902 74 A HA -0.243 4.018 4.320 -0.098 0.000 0.217 74 A C 1.986 179.205 177.584 -0.607 0.000 1.181 74 A CA 3.129 54.950 52.037 -0.361 0.000 0.623 74 A CB -0.724 18.044 19.000 -0.387 0.000 0.818 74 A HN 0.344 8.118 8.150 -0.250 0.226 0.443 75 V N -1.764 117.604 119.914 -0.910 0.000 2.287 75 V HA -0.679 3.206 4.120 -0.392 0.000 0.248 75 V C 1.970 178.128 176.094 0.107 0.000 1.053 75 V CA 4.903 66.949 62.300 -0.423 0.000 1.027 75 V CB -0.762 30.947 31.823 -0.191 0.000 0.646 75 V HN -0.215 7.379 8.190 -0.854 0.084 0.447 76 H N 0.623 119.666 119.070 -0.046 0.000 2.321 76 H HA -0.432 4.180 4.556 0.094 0.000 0.300 76 H C 2.591 177.959 175.328 0.068 0.000 1.087 76 H CA 3.506 59.575 56.048 0.034 0.000 1.319 76 H CB 0.232 29.984 29.762 -0.016 0.000 1.379 76 H HN -0.326 7.964 8.280 0.016 0.000 0.501 77 E N -1.053 119.238 120.200 0.151 0.000 2.160 77 E HA -0.312 4.093 4.350 0.092 0.000 0.195 77 E C 2.720 179.403 176.600 0.138 0.000 0.991 77 E CA 2.717 59.184 56.400 0.111 0.000 0.810 77 E CB -0.587 29.163 29.700 0.083 0.000 0.742 77 E HN 0.181 8.432 8.360 0.103 0.170 0.466 78 L N -0.935 120.404 121.223 0.193 0.000 2.307 78 L HA -0.134 4.312 4.340 0.177 0.000 0.211 78 L C 1.329 178.309 176.870 0.184 0.000 1.099 78 L CA 1.399 56.374 54.840 0.226 0.000 0.816 78 L CB -0.479 41.821 42.059 0.400 0.000 0.952 78 L HN -0.055 8.151 8.230 0.185 0.134 0.455 79 H N 0.467 119.620 119.070 0.138 0.000 2.333 79 H HA -0.282 4.342 4.556 0.113 0.000 0.302 79 H C 2.251 177.603 175.328 0.039 0.000 1.075 79 H CA 3.664 59.772 56.048 0.100 0.000 1.348 79 H CB 0.619 30.454 29.762 0.121 0.000 1.393 79 H HN 0.638 8.887 8.280 0.325 0.226 0.509 80 N N -1.246 117.553 118.700 0.166 0.000 2.149 80 N HA -0.239 4.529 4.740 0.047 0.000 0.188 80 N C 1.020 176.572 175.510 0.070 0.000 1.019 80 N CA 2.404 55.494 53.050 0.067 0.000 0.857 80 N CB 0.370 38.865 38.487 0.014 0.000 0.997 80 N HN 0.371 8.719 8.380 0.156 0.126 0.426 81 L N -2.446 118.824 121.223 0.079 0.000 2.228 81 L HA 0.111 4.478 4.340 0.046 0.000 0.196 81 L C 0.518 177.421 176.870 0.054 0.000 1.162 81 L CA 0.612 55.487 54.840 0.059 0.000 0.801 81 L CB 1.110 43.203 42.059 0.057 0.000 0.983 81 L HN -0.809 7.389 8.230 0.099 0.092 0.471 82 G N -1.281 107.554 108.800 0.059 0.000 2.367 82 G HA2 -0.218 3.764 3.960 0.050 0.000 0.295 82 G HA3 -0.218 3.703 3.960 0.006 0.042 0.295 82 G C 0.082 175.003 174.900 0.035 0.000 1.019 82 G CA 0.734 45.856 45.100 0.037 0.000 1.224 82 G HN -0.282 7.994 8.290 0.079 0.061 0.510 83 V N -0.152 119.786 119.914 0.040 0.000 3.661 83 V HA 0.123 4.260 4.120 0.029 0.000 0.271 83 V C -0.112 176.004 176.094 0.037 0.000 1.315 83 V CA 1.035 63.354 62.300 0.031 0.000 1.072 83 V CB 0.642 32.478 31.823 0.022 0.000 0.830 83 V HN -0.310 7.907 8.190 0.045 0.000 0.443 84 L N -0.778 120.478 121.223 0.055 0.000 3.110 84 L HA 0.309 4.694 4.340 0.075 0.000 0.266 84 L C 0.265 177.229 176.870 0.157 0.000 1.257 84 L CA -1.010 53.883 54.840 0.089 0.000 1.038 84 L CB -1.904 40.170 42.059 0.025 0.000 1.395 84 L HN -0.013 8.253 8.230 0.061 0.000 0.566 85 N N -0.904 117.853 118.700 0.095 0.000 2.430 85 N HA -0.300 4.491 4.740 0.084 0.000 0.186 85 N C -0.159 175.394 175.510 0.071 0.000 1.032 85 N CA 2.077 55.170 53.050 0.073 0.000 0.893 85 N CB -0.386 38.118 38.487 0.028 0.000 0.957 85 N HN 0.014 8.365 8.380 0.065 0.068 0.442 86 D N -2.009 118.445 120.400 0.089 0.000 2.277 86 D HA -0.151 4.513 4.640 0.040 0.000 0.208 86 D C 0.339 176.698 176.300 0.098 0.000 0.962 86 D CA 1.338 55.381 54.000 0.072 0.000 0.865 86 D CB -0.076 40.764 40.800 0.067 0.000 0.939 86 D HN -0.079 8.294 8.370 0.097 0.055 0.510 87 F N -0.458 119.486 119.950 -0.009 0.000 2.569 87 F HA -0.061 4.458 4.527 -0.013 0.000 0.295 87 F C -0.742 175.046 175.800 -0.020 0.000 1.115 87 F CA 1.342 59.334 58.000 -0.013 0.000 1.450 87 F CB 1.507 40.500 39.000 -0.011 0.000 1.107 87 F HN -0.257 8.045 8.300 0.299 0.177 0.563 88 L N -3.934 117.227 121.223 -0.103 0.000 2.334 88 L HA 0.383 4.430 4.340 -0.487 0.000 0.272 88 L C -1.631 175.166 176.870 -0.122 0.000 1.020 88 L CA -1.382 53.333 54.840 -0.210 0.000 0.812 88 L CB 1.877 43.928 42.059 -0.014 0.000 1.264 88 L HN -0.660 7.524 8.230 0.110 0.112 0.439 89 L N -2.105 119.044 121.223 -0.123 0.000 2.455 89 L HA 0.151 4.451 4.340 -0.066 0.000 0.272 89 L C -0.608 176.246 176.870 -0.026 0.000 1.174 89 L CA -2.234 52.568 54.840 -0.064 0.000 0.869 89 L CB -1.886 40.148 42.059 -0.043 0.000 1.130 89 L HN 0.047 8.185 8.230 -0.154 0.000 0.474 90 P HA 0.168 4.585 4.420 -0.004 0.000 0.318 90 P C 0.311 177.614 177.300 0.005 0.000 1.309 90 P CA -1.045 62.053 63.100 -0.004 0.000 0.736 90 P CB 0.781 32.480 31.700 -0.002 0.000 1.440 91 D N -4.190 116.216 120.400 0.009 0.000 2.309 91 D HA -0.360 4.292 4.640 0.021 0.000 0.212 91 D C 1.285 177.592 176.300 0.012 0.000 0.968 91 D CA 3.212 57.221 54.000 0.015 0.000 0.882 91 D CB -0.869 39.941 40.800 0.017 0.000 0.918 91 D HN 0.208 8.582 8.370 0.008 0.000 0.503 92 S N 0.182 115.887 115.700 0.009 0.000 2.370 92 S HA -0.271 4.204 4.470 0.009 0.000 0.226 92 S C 2.340 176.948 174.600 0.013 0.000 1.033 92 S CA 3.259 61.464 58.200 0.010 0.000 1.011 92 S CB -0.447 62.757 63.200 0.007 0.000 0.852 92 S HN -0.014 8.260 8.310 0.007 0.041 0.457 93 K N -1.487 118.922 120.400 0.015 0.000 2.418 93 K HA -0.060 4.279 4.320 0.031 0.000 0.195 93 K C 1.152 177.760 176.600 0.014 0.000 1.035 93 K CA 0.815 57.116 56.287 0.024 0.000 1.003 93 K CB -0.329 32.191 32.500 0.032 0.000 0.793 93 K HN -0.542 7.715 8.250 0.011 0.000 0.494 94 D N -0.470 119.939 120.400 0.015 0.000 2.363 94 D HA -0.056 4.596 4.640 0.020 0.000 0.220 94 D C -0.034 176.268 176.300 0.003 0.000 0.994 94 D CA 0.678 54.688 54.000 0.016 0.000 0.890 94 D CB 0.061 40.877 40.800 0.026 0.000 0.906 94 D HN -0.618 7.635 8.370 0.015 0.126 0.530 95 E N 0.018 120.218 120.200 0.000 0.000 3.057 95 E HA -0.135 4.213 4.350 -0.004 0.000 0.314 95 E C -0.365 176.224 176.600 -0.019 0.000 1.433 95 E CA 0.418 56.815 56.400 -0.006 0.000 1.546 95 E CB -1.415 28.284 29.700 -0.000 0.000 1.224 95 E HN -0.671 7.517 8.360 0.004 0.174 0.483 96 I N -5.322 115.233 120.570 -0.025 0.000 3.279 96 I HA 0.243 4.388 4.170 -0.042 0.000 0.315 96 I C -1.560 174.538 176.117 -0.032 0.000 1.225 96 I CA -2.004 59.272 61.300 -0.040 0.000 0.947 96 I CB 2.467 40.424 38.000 -0.072 0.000 1.293 96 I HN -0.077 8.053 8.210 -0.017 0.070 0.468 97 E N 0.791 120.970 120.200 -0.034 0.000 2.390 97 E HA 0.007 4.337 4.350 -0.033 0.000 0.261 97 E C 0.914 177.496 176.600 -0.031 0.000 1.076 97 E CA 0.208 56.590 56.400 -0.030 0.000 0.905 97 E CB 1.710 31.397 29.700 -0.022 0.000 0.984 97 E HN 0.096 8.431 8.360 -0.041 0.000 0.427 98 D N 3.749 124.108 120.400 -0.068 0.000 2.144 98 D HA -0.355 4.181 4.640 -0.173 0.000 0.199 98 D C 1.557 177.793 176.300 -0.107 0.000 0.984 98 D CA 3.625 57.527 54.000 -0.164 0.000 0.834 98 D CB 0.004 40.670 40.800 -0.223 0.000 0.955 98 D HN 0.456 8.786 8.370 -0.067 0.000 0.465 99 E N -1.629 118.578 120.200 0.011 0.000 2.112 99 E HA -0.183 4.357 4.350 0.317 0.000 0.190 99 E C 1.399 178.093 176.600 0.157 0.000 0.979 99 E CA 1.365 57.854 56.400 0.148 0.000 0.814 99 E CB -0.123 29.624 29.700 0.077 0.000 0.762 99 E HN -0.018 8.330 8.360 -0.015 0.004 0.460 100 L N -1.465 119.799 121.223 0.068 0.000 2.012 100 L HA -0.201 4.142 4.340 0.005 0.000 0.210 100 L C 0.300 177.196 176.870 0.042 0.000 1.073 100 L CA 1.560 56.410 54.840 0.018 0.000 0.748 100 L CB 0.237 42.273 42.059 -0.038 0.000 0.891 100 L HN -0.569 7.589 8.230 0.032 0.091 0.431 101 S N -2.823 112.944 115.700 0.111 0.000 2.592 101 S HA -0.260 4.236 4.470 0.043 0.000 0.256 101 S C -0.434 174.291 174.600 0.210 0.000 1.369 101 S CA 2.300 60.597 58.200 0.162 0.000 0.984 101 S CB 0.765 64.095 63.200 0.217 0.000 0.919 101 S HN -0.214 8.155 8.310 0.098 0.000 0.576 102 D N 0.000 120.469 120.400 0.116 0.000 6.856 102 D HA 0.000 4.900 4.640 -0.011 -0.267 0.175 102 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 102 D CB 0.000 40.447 40.800 -0.588 0.000 0.688 102 D HN 0.000 8.451 8.370 0.135 0.000 0.683