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 1i87_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKDVKYYTLE EIQKHKDSKS TWVILHHKVY DLTKFLEEHP GGEEVLREQA DATA SEQUENCE GGDATENFED VGHSTDAREL SKTYIIGELH PDDRSKIAKP SETL 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 D HA 0.000 4.614 4.640 -0.044 0.000 0.175 1 D C 0.000 176.268 176.300 -0.054 0.000 2.045 1 D CA 0.000 53.972 54.000 -0.046 0.000 0.868 1 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 2 K N 1.299 121.661 120.400 -0.063 0.000 2.817 2 K HA 0.098 4.380 4.320 -0.065 0.000 0.183 2 K C -1.587 174.964 176.600 -0.081 0.000 1.145 2 K CA 0.301 56.549 56.287 -0.064 0.000 1.114 2 K CB 1.197 33.669 32.500 -0.046 0.000 0.767 2 K HN 0.119 8.330 8.250 -0.065 0.000 0.453 3 D N 1.133 121.470 120.400 -0.105 0.000 2.358 3 D HA 0.198 4.772 4.640 -0.109 0.000 0.253 3 D C -0.817 175.374 176.300 -0.182 0.000 1.288 3 D CA 0.316 54.243 54.000 -0.121 0.000 0.950 3 D CB 1.355 42.096 40.800 -0.097 0.000 1.197 3 D HN -0.382 8.177 8.370 -0.112 -0.256 0.550 4 V N 1.098 120.891 119.914 -0.203 0.000 3.973 4 V HA -0.441 3.522 4.120 -0.262 0.000 0.478 4 V C -1.090 174.754 176.094 -0.417 0.000 0.682 4 V CA 0.795 62.920 62.300 -0.292 0.000 1.931 4 V CB -0.328 31.323 31.823 -0.288 0.000 2.329 4 V HN 0.218 8.309 8.190 -0.165 0.000 0.500 5 K N 5.367 125.474 120.400 -0.488 0.000 2.118 5 K HA 0.161 4.224 4.320 -0.429 0.000 0.264 5 K C -0.635 175.562 176.600 -0.672 0.000 1.000 5 K CA -0.850 55.096 56.287 -0.568 0.000 0.929 5 K CB 1.987 34.116 32.500 -0.618 0.000 1.021 5 K HN 0.121 8.090 8.250 -0.469 0.000 0.463 6 Y N 2.145 122.227 120.300 -0.364 0.000 2.573 6 Y HA 0.025 4.444 4.550 -0.218 0.000 0.346 6 Y C -0.154 175.642 175.900 -0.174 0.000 1.198 6 Y CA 0.243 58.180 58.100 -0.272 0.000 1.627 6 Y CB -1.748 36.514 38.460 -0.328 0.000 1.457 6 Y HN 0.237 8.387 8.280 -0.217 0.000 0.483 7 Y N 5.081 125.484 120.300 0.173 0.000 2.227 7 Y HA -0.158 4.517 4.550 0.209 0.000 0.405 7 Y C 0.476 176.534 175.900 0.264 0.000 1.290 7 Y CA 1.189 59.423 58.100 0.223 0.000 1.892 7 Y CB 0.614 39.231 38.460 0.261 0.000 1.626 7 Y HN -0.082 8.158 8.280 -0.067 0.000 0.700 8 T N -5.637 109.198 114.554 0.467 0.000 2.907 8 T HA 0.189 4.751 4.350 0.353 0.000 0.290 8 T C 0.018 174.882 174.700 0.274 0.000 1.066 8 T CA -2.109 60.188 62.100 0.329 0.000 1.012 8 T CB 2.100 71.114 68.868 0.243 0.000 1.184 8 T HN -0.199 8.354 8.240 0.522 0.000 0.522 9 L N 0.841 122.186 121.223 0.203 0.000 2.131 9 L HA -0.112 4.345 4.340 0.195 0.000 0.206 9 L C 1.178 178.122 176.870 0.123 0.000 1.087 9 L CA 3.042 57.980 54.840 0.164 0.000 0.767 9 L CB 0.027 42.158 42.059 0.120 0.000 0.917 9 L HN 0.358 8.695 8.230 0.179 0.000 0.441 10 E N -2.409 117.846 120.200 0.092 0.000 2.204 10 E HA -0.295 4.075 4.350 0.034 0.000 0.194 10 E C 0.983 177.591 176.600 0.013 0.000 0.989 10 E CA 2.937 59.363 56.400 0.044 0.000 0.824 10 E CB -0.869 28.850 29.700 0.031 0.000 0.756 10 E HN 0.196 8.616 8.360 0.100 0.000 0.477 11 E N -1.476 118.750 120.200 0.044 0.000 2.216 11 E HA -0.133 4.126 4.350 -0.152 0.000 0.192 11 E C 1.084 177.647 176.600 -0.061 0.000 0.988 11 E CA 1.922 58.291 56.400 -0.051 0.000 0.834 11 E CB 0.057 29.792 29.700 0.058 0.000 0.772 11 E HN -0.582 7.820 8.360 0.106 0.021 0.479 12 I N -1.801 118.865 120.570 0.161 0.000 2.703 12 I HA -0.106 4.350 4.170 0.477 0.000 0.259 12 I C 1.888 178.172 176.117 0.279 0.000 1.151 12 I CA 1.802 63.308 61.300 0.343 0.000 1.470 12 I CB 0.837 39.066 38.000 0.382 0.000 1.112 12 I HN -0.707 7.491 8.210 0.181 0.120 0.437 13 Q N -0.795 119.099 119.800 0.155 0.000 2.620 13 Q HA 0.019 4.439 4.340 0.133 0.000 0.333 13 Q C -0.782 175.239 176.000 0.036 0.000 1.017 13 Q CA 0.528 56.394 55.803 0.106 0.000 0.962 13 Q CB -0.890 27.896 28.738 0.080 0.000 1.297 13 Q HN 0.233 8.464 8.270 0.131 0.118 0.419 14 K N -1.832 118.561 120.400 -0.011 0.000 2.817 14 K HA 0.208 4.475 4.320 -0.088 0.000 0.183 14 K C -0.553 175.862 176.600 -0.309 0.000 1.145 14 K CA -0.263 55.931 56.287 -0.155 0.000 1.114 14 K CB 0.842 33.208 32.500 -0.224 0.000 0.767 14 K HN -0.541 7.673 8.250 0.089 0.090 0.453 15 H N 0.745 119.742 119.070 -0.122 0.000 2.579 15 H HA 0.236 4.687 4.556 -0.175 0.000 0.289 15 H C -0.133 175.168 175.328 -0.045 0.000 1.270 15 H CA -0.059 55.915 56.048 -0.123 0.000 1.060 15 H CB -0.472 29.225 29.762 -0.108 0.000 1.554 15 H HN 0.050 8.413 8.280 0.139 0.000 0.515 16 K N -0.908 119.497 120.400 0.007 0.000 2.243 16 K HA -0.038 4.308 4.320 0.043 0.000 0.201 16 K C 0.430 177.035 176.600 0.008 0.000 1.051 16 K CA 1.499 57.797 56.287 0.017 0.000 0.970 16 K CB 0.155 32.653 32.500 -0.004 0.000 0.755 16 K HN -0.168 7.972 8.250 -0.055 0.077 0.465 17 D N -2.173 118.214 120.400 -0.021 0.000 2.607 17 D HA 0.138 4.777 4.640 -0.002 0.000 0.253 17 D C -0.419 175.877 176.300 -0.007 0.000 1.171 17 D CA -0.803 53.187 54.000 -0.016 0.000 1.084 17 D CB 1.364 42.142 40.800 -0.037 0.000 1.203 17 D HN -0.456 7.881 8.370 -0.055 0.000 0.629 18 S N -1.482 114.212 115.700 -0.009 0.000 3.109 18 S HA -0.259 4.213 4.470 0.004 0.000 0.632 18 S C -1.000 173.627 174.600 0.045 0.000 2.927 18 S CA 1.069 59.273 58.200 0.007 0.000 3.233 18 S CB 0.156 63.343 63.200 -0.021 0.000 0.325 18 S HN -0.288 8.014 8.310 -0.015 0.000 1.720 19 K N 0.008 120.451 120.400 0.071 0.000 2.082 19 K HA 0.193 4.566 4.320 0.088 0.000 0.246 19 K C -1.112 175.586 176.600 0.163 0.000 1.061 19 K CA -0.846 55.501 56.287 0.099 0.000 0.952 19 K CB 1.442 33.989 32.500 0.078 0.000 1.513 19 K HN -0.058 8.232 8.250 0.066 0.000 0.631 20 S N -1.947 113.856 115.700 0.171 0.000 3.394 20 S HA -0.340 4.254 4.470 0.208 0.000 0.490 20 S C -1.784 172.993 174.600 0.295 0.000 0.702 20 S CA 0.018 58.363 58.200 0.241 0.000 1.358 20 S CB -0.145 63.235 63.200 0.300 0.000 1.128 20 S HN 0.402 8.793 8.310 0.136 0.000 0.775 21 T N 1.868 116.562 114.554 0.233 0.000 2.884 21 T HA -0.081 4.380 4.350 0.184 0.000 0.298 21 T C -0.593 174.242 174.700 0.224 0.000 0.998 21 T CA 0.609 62.831 62.100 0.204 0.000 1.124 21 T CB 1.042 70.011 68.868 0.168 0.000 0.931 21 T HN 0.082 8.444 8.240 0.204 0.000 0.531 22 W N 7.137 128.252 121.300 -0.308 0.000 2.147 22 W HA 0.402 5.140 4.660 -0.222 -0.211 0.325 22 W C -0.371 176.088 176.519 -0.100 0.000 0.855 22 W CA -1.684 55.463 57.345 -0.329 0.000 1.642 22 W CB -0.645 28.317 29.460 -0.830 0.000 1.750 22 W HN 0.203 8.441 8.180 0.096 0.000 0.359 23 V N 1.259 121.236 119.914 0.104 0.000 3.264 23 V HA 0.196 4.573 4.120 0.082 -0.208 0.304 23 V C -1.067 175.084 176.094 0.095 0.000 1.086 23 V CA -0.802 61.543 62.300 0.076 0.000 1.090 23 V CB 1.576 33.410 31.823 0.018 0.000 1.112 23 V HN -0.144 8.099 8.190 0.089 0.000 0.472 24 I N -1.189 119.403 120.570 0.037 0.000 2.582 24 I HA 0.547 5.065 4.170 0.258 -0.192 0.292 24 I C -0.847 175.224 176.117 -0.076 0.000 1.066 24 I CA -1.057 60.293 61.300 0.083 0.000 1.053 24 I CB 2.938 41.005 38.000 0.112 0.000 1.241 24 I HN 0.025 8.234 8.210 -0.001 0.000 0.421 25 L N 4.297 125.476 121.223 -0.073 0.000 2.121 25 L HA 0.035 4.238 4.340 -0.228 0.000 0.200 25 L C 1.231 178.045 176.870 -0.094 0.000 1.132 25 L CA 1.621 56.391 54.840 -0.117 0.000 0.782 25 L CB 0.229 42.265 42.059 -0.038 0.000 0.940 25 L HN -0.063 8.262 8.230 0.159 0.000 0.458 26 H N -4.383 114.709 119.070 0.037 0.000 2.176 26 H HA 0.228 4.803 4.556 0.031 0.000 0.228 26 H C -0.026 175.413 175.328 0.185 0.000 0.879 26 H CA 1.217 57.302 56.048 0.061 0.000 1.027 26 H CB 2.113 31.881 29.762 0.011 0.000 1.356 26 H HN -0.376 8.096 8.280 0.320 0.000 0.425 27 H N -2.999 116.199 119.070 0.213 0.000 2.985 27 H HA 0.203 4.854 4.556 0.157 0.000 0.246 27 H C -1.683 173.743 175.328 0.164 0.000 1.181 27 H CA -0.818 55.330 56.048 0.167 0.000 0.972 27 H CB 1.788 31.635 29.762 0.143 0.000 2.016 27 H HN 0.034 8.544 8.280 0.383 0.000 0.672 28 K N 0.108 120.603 120.400 0.157 0.000 2.259 28 K HA 0.251 4.587 4.320 -0.112 -0.083 0.252 28 K C -1.741 174.950 176.600 0.152 0.000 0.936 28 K CA -1.241 55.080 56.287 0.058 0.000 0.810 28 K CB 3.342 35.909 32.500 0.110 0.000 1.143 28 K HN -0.424 7.994 8.250 0.280 0.000 0.427 29 V N 2.690 122.588 119.914 -0.026 0.000 2.432 29 V HA 0.059 4.346 4.120 0.110 -0.100 0.275 29 V C -1.077 174.855 176.094 -0.270 0.000 1.043 29 V CA -0.448 61.817 62.300 -0.057 0.000 0.925 29 V CB 0.187 31.905 31.823 -0.173 0.000 0.985 29 V HN 0.424 8.447 8.190 -0.094 0.110 0.466 30 Y N 6.930 127.065 120.300 -0.274 0.000 2.342 30 Y HA 0.084 4.580 4.550 -0.224 -0.080 0.338 30 Y C -1.678 173.974 175.900 -0.414 0.000 0.965 30 Y CA -0.809 57.138 58.100 -0.255 0.000 1.159 30 Y CB 1.568 39.964 38.460 -0.106 0.000 1.157 30 Y HN 1.263 9.591 8.280 0.268 0.112 0.486 31 D N 4.298 124.444 120.400 -0.424 0.000 2.639 31 D HA 0.151 4.705 4.640 -0.472 -0.196 0.233 31 D C -0.293 176.013 176.300 0.010 0.000 1.161 31 D CA -1.857 51.911 54.000 -0.386 0.000 1.003 31 D CB -0.372 40.129 40.800 -0.498 0.000 1.034 31 D HN 0.024 8.153 8.370 -0.402 0.000 0.514 32 L N 5.702 127.017 121.223 0.154 0.000 2.672 32 L HA 0.087 4.747 4.340 0.533 0.000 0.238 32 L C 0.037 177.105 176.870 0.331 0.000 1.392 32 L CA -0.313 54.740 54.840 0.354 0.000 1.238 32 L CB -2.332 39.914 42.059 0.312 0.000 1.548 32 L HN -0.384 7.876 8.230 0.118 0.041 0.423 33 T N 1.833 116.533 114.554 0.243 0.000 2.915 33 T HA -0.324 4.136 4.350 0.183 0.000 0.269 33 T C 1.391 176.210 174.700 0.197 0.000 1.071 33 T CA 3.944 66.160 62.100 0.193 0.000 1.132 33 T CB -0.303 68.655 68.868 0.149 0.000 0.878 33 T HN -0.025 8.381 8.240 0.191 -0.052 0.479 34 K N 0.346 120.911 120.400 0.274 0.000 2.243 34 K HA -0.107 4.309 4.320 0.160 0.000 0.201 34 K C 1.265 178.082 176.600 0.361 0.000 1.051 34 K CA 1.827 58.285 56.287 0.284 0.000 0.970 34 K CB -0.135 32.528 32.500 0.271 0.000 0.755 34 K HN 0.043 8.454 8.250 0.315 0.028 0.465 35 F N -0.266 119.837 119.950 0.255 0.000 2.416 35 F HA -0.113 4.414 4.527 0.000 0.000 0.296 35 F C 1.059 176.888 175.800 0.048 0.000 1.099 35 F CA 1.410 59.444 58.000 0.058 0.000 1.427 35 F CB 0.194 39.150 39.000 -0.073 0.000 1.079 35 F HN -0.581 7.961 8.300 0.620 0.131 0.536 36 L N 0.284 121.549 121.223 0.070 0.000 2.131 36 L HA -0.223 4.256 4.340 -0.074 -0.184 0.210 36 L C 0.902 177.707 176.870 -0.110 0.000 1.092 36 L CA 2.400 57.222 54.840 -0.030 0.000 0.759 36 L CB 0.103 42.210 42.059 0.080 0.000 0.903 36 L HN -0.313 8.057 8.230 0.234 0.000 0.435 37 E N -3.463 116.691 120.200 -0.077 0.000 2.423 37 E HA 0.036 4.331 4.350 -0.091 0.000 0.198 37 E C -0.317 176.186 176.600 -0.161 0.000 1.038 37 E CA 0.166 56.511 56.400 -0.090 0.000 1.011 37 E CB -0.474 29.210 29.700 -0.027 0.000 1.118 37 E HN -0.415 7.920 8.360 -0.014 0.017 0.451 38 E N -1.144 118.868 120.200 -0.314 0.000 2.288 38 E HA 0.009 4.166 4.350 -0.322 0.000 0.200 38 E C 0.192 176.387 176.600 -0.675 0.000 0.880 38 E CA 0.898 57.003 56.400 -0.491 0.000 0.971 38 E CB 1.897 31.250 29.700 -0.578 0.000 0.954 38 E HN -0.303 7.645 8.360 -0.383 0.182 0.489 39 H N 0.538 119.368 119.070 -0.400 0.000 2.539 39 H HA 0.353 4.800 4.556 -0.183 0.000 0.247 39 H C -2.353 172.822 175.328 -0.255 0.000 1.363 39 H CA -3.277 52.591 56.048 -0.300 0.000 1.371 39 H CB -0.095 29.441 29.762 -0.378 0.000 1.438 39 H HN -0.590 7.251 8.280 -0.733 0.000 0.523 40 P HA -0.186 4.180 4.420 -0.090 0.000 0.250 40 P C -0.689 176.570 177.300 -0.067 0.000 1.198 40 P CA 0.490 63.543 63.100 -0.077 0.000 1.118 40 P CB -0.395 31.271 31.700 -0.055 0.000 1.208 41 G N 2.408 111.157 108.800 -0.085 0.000 2.613 41 G HA2 0.147 4.064 3.960 -0.072 0.000 0.208 41 G HA3 0.147 4.033 3.960 -0.123 0.000 0.208 41 G C -0.592 174.269 174.900 -0.067 0.000 1.318 41 G CA 0.389 45.437 45.100 -0.087 0.000 0.559 41 G HN 0.140 8.371 8.290 -0.098 0.000 1.015 42 G N 0.033 108.796 108.800 -0.061 0.000 5.648 42 G HA2 0.144 4.090 3.960 -0.023 0.000 0.192 42 G HA3 0.144 4.090 3.960 -0.024 0.000 0.192 42 G C -0.782 174.112 174.900 -0.010 0.000 0.694 42 G CA 0.540 45.623 45.100 -0.029 0.000 0.654 42 G HN -0.145 8.098 8.290 -0.078 0.000 0.324 43 E N -1.625 118.560 120.200 -0.025 0.000 3.871 43 E HA -0.598 3.738 4.350 -0.024 0.000 0.251 43 E C -0.345 176.283 176.600 0.047 0.000 1.260 43 E CA 2.630 59.030 56.400 0.001 0.000 2.039 43 E CB -1.235 28.480 29.700 0.024 0.000 1.794 43 E HN 0.201 8.532 8.360 -0.049 0.000 0.307 44 E N 1.872 122.117 120.200 0.075 0.000 2.052 44 E HA 0.013 4.467 4.350 0.172 0.000 0.283 44 E C -0.685 175.981 176.600 0.110 0.000 1.071 44 E CA -0.094 56.377 56.400 0.119 0.000 0.851 44 E CB -0.010 29.752 29.700 0.102 0.000 1.066 44 E HN -0.050 8.346 8.360 0.060 0.000 0.396 45 V N -1.587 118.432 119.914 0.174 0.000 2.991 45 V HA 0.328 4.502 4.120 0.091 0.000 0.355 45 V C -0.653 175.551 176.094 0.183 0.000 1.384 45 V CA -1.085 61.305 62.300 0.151 0.000 1.171 45 V CB 0.610 32.505 31.823 0.119 0.000 1.190 45 V HN 0.011 8.367 8.190 0.277 0.000 0.540 46 L N 3.721 125.020 121.223 0.127 0.000 2.873 46 L HA 0.049 4.396 4.340 0.011 0.000 0.236 46 L C -0.629 176.228 176.870 -0.022 0.000 1.375 46 L CA -0.748 54.098 54.840 0.011 0.000 1.239 46 L CB -2.046 39.963 42.059 -0.083 0.000 1.603 46 L HN -0.442 7.864 8.230 0.128 0.000 0.430 47 R N -2.051 118.460 120.500 0.018 0.000 2.877 47 R HA -0.327 4.022 4.340 0.015 0.000 0.275 47 R C -1.564 174.724 176.300 -0.021 0.000 0.924 47 R CA 1.081 57.179 56.100 -0.004 0.000 0.715 47 R CB -1.856 28.427 30.300 -0.029 0.000 1.761 47 R HN -0.600 7.622 8.270 0.061 0.085 0.498 48 E N -2.662 117.539 120.200 0.001 0.000 3.850 48 E HA 0.133 4.477 4.350 -0.010 0.000 0.168 48 E C -0.843 175.768 176.600 0.018 0.000 1.035 48 E CA -0.096 56.305 56.400 0.002 0.000 1.528 48 E CB -0.094 29.608 29.700 0.004 0.000 1.154 48 E HN 0.167 8.537 8.360 0.017 0.000 0.383 49 Q N -1.069 118.741 119.800 0.017 0.000 2.527 49 Q HA 0.146 4.501 4.340 0.024 0.000 0.252 49 Q C 0.248 176.257 176.000 0.014 0.000 0.827 49 Q CA 0.759 56.574 55.803 0.020 0.000 0.979 49 Q CB 1.070 29.822 28.738 0.023 0.000 1.248 49 Q HN 0.216 8.494 8.270 0.013 0.000 0.578 50 A N 0.144 122.971 122.820 0.011 0.000 2.630 50 A HA 0.232 4.557 4.320 0.008 0.000 0.290 50 A C 0.166 177.752 177.584 0.003 0.000 1.267 50 A CA -0.356 51.685 52.037 0.008 0.000 0.950 50 A CB 0.072 19.077 19.000 0.009 0.000 1.144 50 A HN -0.115 8.042 8.150 0.012 0.000 0.527 51 G N -0.813 107.987 108.800 -0.001 0.000 2.566 51 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.280 51 G HA3 -0.256 3.700 3.960 -0.007 0.000 0.280 51 G C -0.234 174.659 174.900 -0.013 0.000 1.225 51 G CA -0.552 44.542 45.100 -0.009 0.000 0.966 51 G HN -0.546 7.672 8.290 0.002 0.074 0.560 52 G N -1.417 107.374 108.800 -0.014 0.000 2.186 52 G HA2 -0.177 3.778 3.960 -0.009 0.000 0.130 52 G HA3 -0.177 3.777 3.960 -0.011 0.000 0.130 52 G C -1.957 172.929 174.900 -0.024 0.000 1.031 52 G CA -0.584 44.508 45.100 -0.014 0.000 0.697 52 G HN -0.030 8.251 8.290 -0.014 0.000 0.494 53 D N -1.420 118.962 120.400 -0.030 0.000 3.278 53 D HA -0.335 4.279 4.640 -0.043 0.000 0.233 53 D C -0.401 175.856 176.300 -0.071 0.000 1.149 53 D CA 0.035 54.011 54.000 -0.040 0.000 0.957 53 D CB -0.175 40.612 40.800 -0.021 0.000 0.913 53 D HN -0.092 8.263 8.370 -0.026 0.000 0.409 54 A N 0.941 123.689 122.820 -0.121 0.000 6.343 54 A HA -0.337 3.824 4.320 -0.264 0.000 0.266 54 A C 0.314 177.814 177.584 -0.140 0.000 2.062 54 A CA 1.290 53.192 52.037 -0.225 0.000 0.719 54 A CB -0.419 18.361 19.000 -0.366 0.000 1.093 54 A HN 0.182 8.269 8.150 -0.106 0.000 0.380 55 T N 2.414 116.882 114.554 -0.144 0.000 3.218 55 T HA 0.147 4.471 4.350 -0.044 0.000 0.241 55 T C -0.836 173.868 174.700 0.008 0.000 0.929 55 T CA -0.049 62.021 62.100 -0.051 0.000 0.979 55 T CB -0.806 68.026 68.868 -0.059 0.000 1.129 55 T HN 0.186 8.278 8.240 -0.248 0.000 0.559 56 E N -0.014 120.192 120.200 0.011 0.000 3.642 56 E HA -0.574 3.791 4.350 0.025 0.000 0.245 56 E C 0.646 177.271 176.600 0.041 0.000 1.486 56 E CA 1.958 58.376 56.400 0.030 0.000 2.265 56 E CB 0.034 29.749 29.700 0.025 0.000 2.084 56 E HN -0.726 7.546 8.360 -0.015 0.079 0.472 57 N N -1.087 117.630 118.700 0.030 0.000 2.149 57 N HA -0.149 4.555 4.740 -0.059 0.000 0.188 57 N C 0.285 175.777 175.510 -0.029 0.000 1.019 57 N CA 2.426 55.477 53.050 0.000 0.000 0.857 57 N CB 0.234 38.757 38.487 0.059 0.000 0.997 57 N HN 0.202 8.604 8.380 0.036 0.000 0.426 58 F N -3.819 116.135 119.950 0.007 0.000 3.826 58 F HA 0.041 4.574 4.527 0.011 0.000 0.329 58 F C -2.077 173.697 175.800 -0.044 0.000 1.070 58 F CA -0.999 56.994 58.000 -0.012 0.000 0.835 58 F CB 2.318 41.300 39.000 -0.030 0.000 1.686 58 F HN -0.854 7.515 8.300 0.139 0.014 0.499 59 E N 0.918 121.311 120.200 0.322 0.000 2.338 59 E HA -0.049 4.317 4.350 0.027 0.000 0.272 59 E C -1.373 175.218 176.600 -0.016 0.000 1.029 59 E CA 0.385 56.819 56.400 0.055 0.000 0.872 59 E CB 0.550 30.228 29.700 -0.037 0.000 1.015 59 E HN -0.060 8.609 8.360 0.515 0.000 0.417 60 D N 2.294 122.656 120.400 -0.063 0.000 2.304 60 D HA 0.054 4.656 4.640 -0.062 0.000 0.247 60 D C 0.805 176.993 176.300 -0.187 0.000 1.089 60 D CA -0.203 53.737 54.000 -0.101 0.000 0.910 60 D CB 1.690 42.432 40.800 -0.096 0.000 1.199 60 D HN 0.134 8.467 8.370 -0.062 0.000 0.426 61 V N -1.428 118.392 119.914 -0.158 0.000 3.063 61 V HA 0.357 4.346 4.120 -0.217 0.000 0.379 61 V C 0.322 176.302 176.094 -0.190 0.000 1.310 61 V CA -0.119 62.074 62.300 -0.178 0.000 1.333 61 V CB -0.291 31.465 31.823 -0.110 0.000 1.331 61 V HN 0.187 8.309 8.190 -0.112 0.000 0.527 62 G N 2.527 111.175 108.800 -0.254 0.000 2.453 62 G HA2 -0.262 3.641 3.960 -0.095 0.000 0.215 62 G HA3 -0.262 3.606 3.960 -0.154 0.000 0.215 62 G C 0.095 174.912 174.900 -0.139 0.000 1.201 62 G CA 1.597 46.594 45.100 -0.170 0.000 0.784 62 G HN 0.537 8.552 8.290 -0.307 0.091 0.545 63 H N -1.789 117.248 119.070 -0.055 0.000 2.472 63 H HA 0.338 4.851 4.556 -0.071 0.000 0.287 63 H C -1.584 173.648 175.328 -0.159 0.000 1.112 63 H CA -1.775 54.219 56.048 -0.089 0.000 1.021 63 H CB -0.339 29.372 29.762 -0.084 0.000 1.635 63 H HN 0.114 7.799 8.280 -0.992 0.000 0.559 64 S N 0.589 116.186 115.700 -0.171 0.000 2.568 64 S HA 0.194 4.572 4.470 -0.153 0.000 0.302 64 S C -0.058 174.514 174.600 -0.047 0.000 1.082 64 S CA -0.798 57.331 58.200 -0.120 0.000 1.009 64 S CB 2.145 65.254 63.200 -0.151 0.000 1.069 64 S HN -0.835 7.170 8.310 -0.209 0.180 0.500 65 T N -0.266 114.301 114.554 0.021 0.000 3.075 65 T HA 0.015 4.372 4.350 0.011 0.000 0.251 65 T C 0.010 174.738 174.700 0.047 0.000 0.979 65 T CA 0.946 63.069 62.100 0.039 0.000 1.033 65 T CB 0.444 69.358 68.868 0.076 0.000 1.104 65 T HN 0.282 8.562 8.240 0.066 0.000 0.473 66 D N 5.016 125.470 120.400 0.090 0.000 3.060 66 D HA 0.113 4.782 4.640 0.049 0.000 0.245 66 D C -1.497 174.822 176.300 0.031 0.000 1.274 66 D CA -1.011 53.032 54.000 0.071 0.000 0.864 66 D CB -0.768 40.103 40.800 0.118 0.000 1.073 66 D HN 0.070 8.530 8.370 0.149 0.000 0.473 67 A N 0.247 123.060 122.820 -0.013 0.000 2.915 67 A HA 0.058 4.325 4.320 -0.088 0.000 0.292 67 A C -0.486 177.053 177.584 -0.075 0.000 1.632 67 A CA 0.418 52.414 52.037 -0.068 0.000 1.337 67 A CB -0.538 18.406 19.000 -0.092 0.000 1.111 67 A HN -0.306 7.754 8.150 -0.011 0.083 0.569 68 R N 0.937 121.401 120.500 -0.059 0.000 3.059 68 R HA 0.068 4.360 4.340 -0.080 0.000 0.161 68 R C 0.540 176.805 176.300 -0.058 0.000 0.758 68 R CA 0.371 56.436 56.100 -0.058 0.000 1.064 68 R CB 1.793 32.080 30.300 -0.021 0.000 1.538 68 R HN -0.027 8.193 8.270 -0.042 0.024 0.574 69 E N -0.724 119.468 120.200 -0.012 0.000 3.729 69 E HA 0.194 4.536 4.350 -0.014 0.000 0.195 69 E C -1.163 175.499 176.600 0.104 0.000 1.005 69 E CA -0.338 56.075 56.400 0.023 0.000 1.356 69 E CB 0.499 30.224 29.700 0.042 0.000 1.138 69 E HN 0.086 8.452 8.360 0.010 0.000 0.450 70 L N -0.117 121.106 121.223 -0.000 0.000 2.270 70 L HA -0.108 4.208 4.340 -0.041 0.000 0.210 70 L C -0.323 176.512 176.870 -0.057 0.000 1.104 70 L CA 1.903 56.649 54.840 -0.157 0.000 0.804 70 L CB 0.463 42.281 42.059 -0.402 0.000 0.937 70 L HN 0.014 8.203 8.230 -0.069 0.000 0.450 71 S N -5.535 110.175 115.700 0.017 0.000 2.699 71 S HA -0.066 4.628 4.470 0.373 0.000 0.251 71 S C -1.036 173.718 174.600 0.256 0.000 1.179 71 S CA 0.349 58.690 58.200 0.236 0.000 1.200 71 S CB -1.161 62.144 63.200 0.175 0.000 0.848 71 S HN -0.070 8.212 8.310 -0.046 0.000 0.472 72 K N 0.223 120.741 120.400 0.195 0.000 2.971 72 K HA 0.131 4.465 4.320 0.023 0.000 0.223 72 K C 0.985 177.600 176.600 0.026 0.000 1.864 72 K CA 1.488 57.818 56.287 0.072 0.000 1.245 72 K CB 1.085 33.617 32.500 0.052 0.000 2.182 72 K HN -0.839 7.492 8.250 0.291 0.093 0.504 73 T N 1.790 116.378 114.554 0.057 0.000 3.051 73 T HA -0.212 4.067 4.350 -0.118 0.000 0.269 73 T C 0.634 175.191 174.700 -0.238 0.000 1.127 73 T CA 1.763 63.796 62.100 -0.111 0.000 1.107 73 T CB -0.052 68.717 68.868 -0.165 0.000 0.898 73 T HN -0.249 8.070 8.240 0.132 0.000 0.517 74 Y N -1.531 118.739 120.300 -0.050 0.000 2.596 74 Y HA -0.005 4.526 4.550 -0.031 0.000 0.316 74 Y C -1.122 174.683 175.900 -0.157 0.000 1.156 74 Y CA -0.243 57.833 58.100 -0.040 0.000 1.300 74 Y CB -1.276 37.211 38.460 0.044 0.000 1.130 74 Y HN -0.654 7.806 8.280 0.398 0.060 0.518 75 I N -2.698 117.758 120.570 -0.190 0.000 2.863 75 I HA 0.124 3.951 4.170 -0.573 0.000 0.311 75 I C -0.646 175.276 176.117 -0.326 0.000 1.026 75 I CA -1.048 59.986 61.300 -0.443 0.000 1.077 75 I CB 3.230 40.876 38.000 -0.590 0.000 1.262 75 I HN -0.707 7.312 8.210 -0.156 0.098 0.461 76 I N -4.936 115.419 120.570 -0.358 0.000 4.398 76 I HA 0.359 4.443 4.170 -0.143 0.000 0.310 76 I C -0.991 175.131 176.117 0.009 0.000 1.232 76 I CA -0.621 60.563 61.300 -0.193 0.000 1.312 76 I CB 2.551 40.312 38.000 -0.399 0.000 1.347 76 I HN 0.183 8.122 8.210 -0.452 0.000 0.454 77 G N -1.322 107.489 108.800 0.018 0.000 2.450 77 G HA2 0.154 4.023 3.960 -0.152 0.000 0.273 77 G HA3 0.154 4.117 3.960 0.004 0.000 0.273 77 G C -2.749 172.105 174.900 -0.076 0.000 1.221 77 G CA 0.505 45.596 45.100 -0.015 0.000 0.900 77 G HN -0.958 7.242 8.290 -0.150 0.000 0.483 78 E N -1.503 118.610 120.200 -0.144 0.000 2.412 78 E HA 0.500 4.800 4.350 -0.194 -0.067 0.255 78 E C -1.994 174.600 176.600 -0.010 0.000 0.933 78 E CA -2.067 54.205 56.400 -0.213 0.000 0.823 78 E CB 4.984 34.400 29.700 -0.472 0.000 1.352 78 E HN -0.225 7.971 8.360 -0.274 0.000 0.406 79 L N -1.421 119.747 121.223 -0.092 0.000 2.331 79 L HA 0.367 4.909 4.340 0.338 0.000 0.275 79 L C -1.700 175.427 176.870 0.428 0.000 1.022 79 L CA -1.783 53.195 54.840 0.230 0.000 0.812 79 L CB 3.055 45.261 42.059 0.247 0.000 1.257 79 L HN -0.369 7.566 8.230 -0.492 0.000 0.435 80 H N 6.393 125.675 119.070 0.354 0.000 3.138 80 H HA 0.033 4.747 4.556 0.263 0.000 0.275 80 H C -0.828 174.647 175.328 0.244 0.000 0.997 80 H CA -0.896 55.311 56.048 0.265 0.000 1.460 80 H CB -0.207 29.637 29.762 0.138 0.000 1.524 80 H HN -0.137 8.439 8.280 0.495 0.000 0.532 81 P HA -0.192 4.382 4.420 0.256 0.000 0.218 81 P C -0.065 177.316 177.300 0.136 0.000 1.146 81 P CA 2.002 65.275 63.100 0.289 0.000 0.813 81 P CB 0.204 31.994 31.700 0.150 0.000 0.778 82 D N -3.554 116.889 120.400 0.072 0.000 2.221 82 D HA -0.283 4.302 4.640 -0.093 0.000 0.204 82 D C 0.622 176.853 176.300 -0.115 0.000 0.982 82 D CA 2.973 56.872 54.000 -0.170 0.000 0.857 82 D CB 0.104 40.539 40.800 -0.609 0.000 0.934 82 D HN -0.492 8.044 8.370 0.342 0.039 0.475 83 D N -3.255 117.121 120.400 -0.039 0.000 2.355 83 D HA 0.140 4.771 4.640 -0.015 0.000 0.206 83 D C 0.864 177.205 176.300 0.068 0.000 1.010 83 D CA 1.229 55.239 54.000 0.018 0.000 0.875 83 D CB 1.050 41.888 40.800 0.063 0.000 0.966 83 D HN -0.064 8.160 8.370 0.022 0.159 0.512 84 R N -0.721 119.845 120.500 0.110 0.000 3.151 84 R HA -0.067 4.350 4.340 0.129 0.000 0.283 84 R C 0.204 176.536 176.300 0.054 0.000 1.140 84 R CA -0.086 56.080 56.100 0.109 0.000 1.162 84 R CB 0.640 31.017 30.300 0.128 0.000 1.121 84 R HN -0.768 7.477 8.270 0.140 0.109 0.552 85 S N -0.045 115.680 115.700 0.042 0.000 3.829 85 S HA -0.082 4.400 4.470 0.020 0.000 0.250 85 S C -0.922 173.683 174.600 0.008 0.000 1.263 85 S CA 1.182 59.395 58.200 0.021 0.000 0.955 85 S CB -1.673 61.538 63.200 0.017 0.000 1.611 85 S HN 0.361 8.702 8.310 0.052 0.000 0.483 86 K N 2.797 123.200 120.400 0.005 0.000 2.889 86 K HA 0.125 4.442 4.320 -0.004 0.000 0.252 86 K C -1.070 175.525 176.600 -0.008 0.000 1.308 86 K CA 0.282 56.567 56.287 -0.004 0.000 0.952 86 K CB -0.008 32.487 32.500 -0.009 0.000 1.341 86 K HN -0.100 8.122 8.250 0.008 0.033 0.548 87 I N 0.184 120.749 120.570 -0.008 0.000 3.864 87 I HA 0.081 4.240 4.170 -0.019 0.000 0.326 87 I C 0.402 176.512 176.117 -0.012 0.000 1.444 87 I CA -1.419 59.874 61.300 -0.013 0.000 1.195 87 I CB -1.764 36.231 38.000 -0.010 0.000 1.124 87 I HN 0.084 8.291 8.210 -0.005 0.000 0.407 88 A N 1.981 124.795 122.820 -0.010 0.000 2.251 88 A HA 0.197 4.513 4.320 -0.008 0.000 0.278 88 A C -0.509 177.068 177.584 -0.011 0.000 1.206 88 A CA -0.187 51.844 52.037 -0.009 0.000 0.822 88 A CB 1.058 20.054 19.000 -0.008 0.000 1.187 88 A HN -0.395 7.650 8.150 -0.010 0.098 0.504 89 K N -0.057 120.338 120.400 -0.009 0.000 3.146 89 K HA 0.356 4.670 4.320 -0.011 0.000 0.168 89 K C -2.739 173.857 176.600 -0.007 0.000 1.075 89 K CA -2.058 54.224 56.287 -0.009 0.000 0.843 89 K CB -0.551 31.944 32.500 -0.008 0.000 1.002 89 K HN 0.103 8.349 8.250 -0.007 0.000 0.597 90 P HA -0.016 4.402 4.420 -0.004 0.000 0.269 90 P C -0.227 177.071 177.300 -0.004 0.000 1.211 90 P CA -0.013 63.084 63.100 -0.005 0.000 0.781 90 P CB 0.493 32.190 31.700 -0.005 0.000 0.877 91 S N 1.187 116.885 115.700 -0.003 0.000 3.109 91 S HA -0.419 4.050 4.470 -0.002 0.000 0.632 91 S C -0.397 174.201 174.600 -0.002 0.000 2.927 91 S CA 1.350 59.548 58.200 -0.002 0.000 3.233 91 S CB 0.020 63.219 63.200 -0.001 0.000 0.325 91 S HN 0.103 8.411 8.310 -0.003 0.000 1.720 92 E N -2.041 118.158 120.200 -0.002 0.000 2.539 92 E HA -0.305 4.044 4.350 -0.002 0.000 0.253 92 E C -0.593 176.006 176.600 -0.002 0.000 1.145 92 E CA 1.437 57.836 56.400 -0.002 0.000 0.738 92 E CB -1.257 28.441 29.700 -0.003 0.000 1.308 92 E HN 0.352 8.711 8.360 -0.001 0.000 0.409 93 T N -6.190 108.363 114.554 -0.002 0.000 3.434 93 T HA 0.051 4.400 4.350 -0.002 0.000 0.279 93 T C 0.582 175.282 174.700 -0.001 0.000 0.955 93 T CA -0.066 62.033 62.100 -0.002 0.000 1.048 93 T CB 0.968 69.835 68.868 -0.002 0.000 1.186 93 T HN -0.233 7.981 8.240 -0.002 0.025 0.485 94 L N 0.000 121.222 121.223 -0.001 0.000 2.949 94 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 94 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 94 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 94 L HN 0.000 8.229 8.230 -0.001 0.000 0.502