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 1fi3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDGEALFKSK PCAACHSVDT KMVGPALKEV AAKNAGVEGA ADTLALHIKN DATA SEQUENCE GSQGVWGPIP HPPNPVTEEE AKILAEWVLS LK 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 Q HA 0.000 4.349 4.340 0.014 0.000 0.214 1 Q C 0.000 175.976 176.000 -0.040 0.000 1.003 1 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 D N 2.024 122.403 120.400 -0.035 0.000 2.317 2 D HA -0.020 4.576 4.640 -0.073 0.000 0.211 2 D C 1.635 177.856 176.300 -0.131 0.000 0.966 2 D CA 1.078 55.039 54.000 -0.065 0.000 0.876 2 D CB -0.412 40.368 40.800 -0.033 0.000 0.927 2 D HN 0.367 8.732 8.370 -0.010 0.000 0.519 3 G N -0.025 108.692 108.800 -0.138 0.000 2.459 3 G HA2 -0.286 3.582 3.960 -0.154 0.000 0.217 3 G HA3 -0.286 3.571 3.960 -0.172 0.000 0.217 3 G C 1.157 175.503 174.900 -0.924 0.000 1.183 3 G CA 1.902 46.804 45.100 -0.330 0.000 0.776 3 G HN 0.149 8.368 8.290 -0.049 0.042 0.552 4 E N 1.641 121.352 120.200 -0.815 0.000 2.106 4 E HA -0.261 3.367 4.350 -1.205 0.000 0.192 4 E C 1.896 178.266 176.600 -0.384 0.000 0.984 4 E CA 2.458 58.431 56.400 -0.711 0.000 0.806 4 E CB -0.224 29.314 29.700 -0.269 0.000 0.750 4 E HN -0.301 7.778 8.360 -0.467 0.000 0.458 5 A N -0.399 122.270 122.820 -0.252 0.000 1.902 5 A HA -0.239 4.001 4.320 -0.135 0.000 0.217 5 A C 2.161 179.652 177.584 -0.155 0.000 1.181 5 A CA 2.986 54.928 52.037 -0.157 0.000 0.623 5 A CB -0.719 18.217 19.000 -0.106 0.000 0.818 5 A HN -0.705 7.305 8.150 -0.234 0.000 0.443 6 L N -2.038 119.083 121.223 -0.170 0.000 2.017 6 L HA -0.375 3.919 4.340 -0.076 0.000 0.208 6 L C 2.328 179.150 176.870 -0.080 0.000 1.073 6 L CA 2.860 57.637 54.840 -0.105 0.000 0.745 6 L CB -0.041 41.972 42.059 -0.077 0.000 0.894 6 L HN 0.440 8.431 8.230 -0.210 0.113 0.432 7 F N -2.649 117.075 119.950 -0.377 0.000 2.408 7 F HA -0.338 4.080 4.527 -0.182 0.000 0.300 7 F C 0.812 176.488 175.800 -0.207 0.000 1.090 7 F CA 1.562 59.367 58.000 -0.325 0.000 1.427 7 F CB -0.122 38.472 39.000 -0.677 0.000 1.070 7 F HN -0.411 7.722 8.300 -0.279 0.000 0.549 8 K N -1.908 118.354 120.400 -0.230 0.000 1.992 8 K HA -0.262 3.883 4.320 -0.292 0.000 0.210 8 K C 2.142 178.626 176.600 -0.193 0.000 1.036 8 K CA 2.307 58.456 56.287 -0.229 0.000 0.946 8 K CB -0.282 32.129 32.500 -0.148 0.000 0.742 8 K HN -0.910 7.045 8.250 -0.183 0.185 0.442 9 S N -1.648 113.973 115.700 -0.132 0.000 2.420 9 S HA -0.226 4.190 4.470 -0.090 0.000 0.237 9 S C 0.477 175.017 174.600 -0.100 0.000 1.023 9 S CA 2.715 60.857 58.200 -0.097 0.000 0.991 9 S CB 0.238 63.397 63.200 -0.068 0.000 0.792 9 S HN -0.516 7.722 8.310 -0.120 0.000 0.488 10 K N 0.661 120.988 120.400 -0.121 0.000 2.250 10 K HA 0.271 4.553 4.320 -0.062 0.000 0.280 10 K C -1.445 175.037 176.600 -0.196 0.000 1.098 10 K CA -3.188 53.039 56.287 -0.099 0.000 0.916 10 K CB -0.378 32.104 32.500 -0.030 0.000 1.209 10 K HN -0.600 7.530 8.250 -0.137 0.038 0.461 11 P HA 0.077 4.347 4.420 -0.251 0.000 0.278 11 P C -0.432 176.780 177.300 -0.147 0.000 1.366 11 P CA 0.441 63.435 63.100 -0.176 0.000 0.750 11 P CB -1.459 30.183 31.700 -0.097 0.000 1.271 12 C N -1.390 117.829 119.300 -0.135 0.000 2.403 12 C HA -0.380 4.219 4.460 0.231 0.000 0.279 12 C C 2.088 177.149 174.990 0.118 0.000 1.269 12 C CA 3.606 62.690 59.018 0.110 0.000 1.774 12 C CB -1.739 26.156 27.740 0.259 0.000 1.993 12 C HN 0.401 8.347 8.230 -0.178 0.177 0.496 13 A N -0.303 122.234 122.820 -0.471 0.000 1.968 13 A HA -0.223 4.305 4.320 0.347 0.000 0.217 13 A C 0.606 178.149 177.584 -0.068 0.000 1.169 13 A CA 2.476 54.363 52.037 -0.249 0.000 0.638 13 A CB -0.709 17.806 19.000 -0.808 0.000 0.812 13 A HN -0.432 7.147 8.150 -0.920 0.019 0.446 14 A N -3.590 119.149 122.820 -0.134 0.000 1.997 14 A HA -0.349 3.930 4.320 -0.069 0.000 0.221 14 A C 0.860 178.420 177.584 -0.040 0.000 1.172 14 A CA 2.601 54.594 52.037 -0.074 0.000 0.645 14 A CB -0.355 18.598 19.000 -0.079 0.000 0.813 14 A HN -0.670 7.217 8.150 -0.222 0.131 0.454 15 C N -5.160 114.128 119.300 -0.021 0.000 2.689 15 C HA 0.254 4.662 4.460 -0.088 0.000 0.336 15 C C 0.067 174.969 174.990 -0.146 0.000 1.304 15 C CA 0.688 59.655 59.018 -0.086 0.000 1.860 15 C CB 0.613 28.284 27.740 -0.116 0.000 2.405 15 C HN -0.413 7.695 8.230 0.016 0.132 0.557 16 H N -1.300 117.815 119.070 0.075 0.000 2.437 16 H HA 0.059 4.659 4.556 0.073 0.000 0.338 16 H C -1.227 174.192 175.328 0.152 0.000 1.495 16 H CA 0.828 56.956 56.048 0.134 0.000 1.453 16 H CB 2.135 32.061 29.762 0.274 0.000 1.707 16 H HN 0.336 8.554 8.280 0.224 0.197 0.655 17 S N -4.718 111.162 115.700 0.301 0.000 2.724 17 S HA 0.250 4.869 4.470 0.249 0.000 0.278 17 S C -1.668 173.043 174.600 0.184 0.000 1.190 17 S CA -0.510 57.819 58.200 0.214 0.000 0.860 17 S CB 3.144 66.408 63.200 0.108 0.000 1.206 17 S HN 0.098 8.608 8.310 0.333 0.000 0.507 18 V N -0.555 119.437 119.914 0.130 0.000 3.159 18 V HA 0.207 4.350 4.120 0.039 0.000 0.234 18 V C -1.282 174.837 176.094 0.041 0.000 1.313 18 V CA 0.736 63.080 62.300 0.073 0.000 1.271 18 V CB 1.122 33.001 31.823 0.093 0.000 1.053 18 V HN 0.402 8.665 8.190 0.122 0.000 0.476 19 D N -1.134 119.296 120.400 0.050 0.000 2.992 19 D HA 0.190 4.846 4.640 0.027 0.000 0.372 19 D C -0.933 175.388 176.300 0.035 0.000 1.374 19 D CA 0.140 54.160 54.000 0.034 0.000 0.769 19 D CB 0.464 41.282 40.800 0.030 0.000 1.215 19 D HN -0.016 8.393 8.370 0.066 0.000 0.473 20 T N -0.901 113.676 114.554 0.038 0.000 3.689 20 T HA -0.015 4.351 4.350 0.027 0.000 0.293 20 T C -1.884 172.833 174.700 0.028 0.000 0.955 20 T CA 0.045 62.164 62.100 0.032 0.000 1.130 20 T CB 1.336 70.224 68.868 0.034 0.000 1.138 20 T HN -0.601 7.665 8.240 0.043 0.000 0.477 21 K N -0.474 119.944 120.400 0.030 0.000 7.330 21 K HA -0.380 3.946 4.320 0.010 0.000 0.618 21 K C -1.435 175.166 176.600 0.002 0.000 2.584 21 K CA 1.137 57.434 56.287 0.015 0.000 1.988 21 K CB -0.003 32.510 32.500 0.022 0.000 2.207 21 K HN -0.295 7.980 8.250 0.042 0.000 0.233 22 M N 3.249 122.836 119.600 -0.021 0.000 1.788 22 M HA -0.029 4.444 4.480 -0.012 0.000 0.181 22 M C -0.246 176.027 176.300 -0.045 0.000 1.472 22 M CA 1.577 56.862 55.300 -0.026 0.000 0.866 22 M CB 2.072 34.657 32.600 -0.026 0.000 1.577 22 M HN 0.584 8.849 8.290 -0.042 0.000 0.593 23 V N -3.613 116.248 119.914 -0.089 0.000 3.151 23 V HA 0.252 4.332 4.120 -0.067 0.000 0.241 23 V C 0.381 176.387 176.094 -0.147 0.000 1.173 23 V CA -0.805 61.430 62.300 -0.109 0.000 1.154 23 V CB 1.125 32.868 31.823 -0.134 0.000 0.898 23 V HN -0.377 7.748 8.190 -0.109 0.000 0.473 24 G N -0.846 107.798 108.800 -0.261 0.000 2.714 24 G HA2 0.563 4.437 3.960 -0.145 0.000 0.292 24 G HA3 0.563 4.155 3.960 -0.614 0.000 0.292 24 G C -3.510 171.282 174.900 -0.179 0.000 1.308 24 G CA -2.022 42.895 45.100 -0.305 0.000 0.964 24 G HN -0.776 7.343 8.290 -0.285 0.000 0.484 25 P HA 0.082 4.476 4.420 -0.043 0.000 0.280 25 P C -0.750 176.514 177.300 -0.060 0.000 1.244 25 P CA -0.600 62.411 63.100 -0.149 0.000 0.784 25 P CB 1.127 32.566 31.700 -0.436 0.000 0.913 26 A N 3.206 126.018 122.820 -0.013 0.000 2.547 26 A HA -0.107 4.441 4.320 0.113 -0.160 0.233 26 A C 1.950 179.496 177.584 -0.062 0.000 1.067 26 A CA 0.638 52.691 52.037 0.026 0.000 0.763 26 A CB 0.643 19.653 19.000 0.016 0.000 1.007 26 A HN 0.055 8.200 8.150 -0.008 0.000 0.506 27 L N 0.751 121.922 121.223 -0.088 0.000 2.263 27 L HA -0.430 3.755 4.340 -0.259 0.000 0.216 27 L C 2.497 179.239 176.870 -0.213 0.000 1.111 27 L CA 3.268 57.969 54.840 -0.233 0.000 0.773 27 L CB -0.963 40.863 42.059 -0.387 0.000 0.906 27 L HN 0.253 8.471 8.230 -0.018 0.000 0.439 28 K N -1.183 119.127 120.400 -0.150 0.000 2.001 28 K HA -0.412 3.822 4.320 -0.143 0.000 0.208 28 K C 1.949 178.515 176.600 -0.057 0.000 1.048 28 K CA 4.157 60.378 56.287 -0.111 0.000 0.932 28 K CB -0.459 31.998 32.500 -0.071 0.000 0.715 28 K HN 0.056 8.188 8.250 -0.116 0.048 0.437 29 E N -0.735 119.444 120.200 -0.036 0.000 2.110 29 E HA -0.267 4.154 4.350 0.118 0.000 0.193 29 E C 2.578 179.225 176.600 0.079 0.000 0.988 29 E CA 3.161 59.600 56.400 0.065 0.000 0.804 29 E CB -0.075 29.684 29.700 0.098 0.000 0.745 29 E HN -0.505 7.824 8.360 -0.052 0.000 0.458 30 V N -1.886 117.904 119.914 -0.207 0.000 2.453 30 V HA -0.300 3.785 4.120 -0.058 0.000 0.247 30 V C 1.876 177.969 176.094 -0.001 0.000 1.048 30 V CA 3.055 65.229 62.300 -0.210 0.000 1.049 30 V CB -1.277 30.287 31.823 -0.431 0.000 0.672 30 V HN -0.227 7.799 8.190 -0.256 0.010 0.457 31 A N 0.330 123.103 122.820 -0.078 0.000 1.969 31 A HA -0.302 3.972 4.320 -0.077 0.000 0.218 31 A C 0.996 178.570 177.584 -0.015 0.000 1.169 31 A CA 2.427 54.416 52.037 -0.080 0.000 0.635 31 A CB -0.654 18.247 19.000 -0.165 0.000 0.810 31 A HN 0.361 8.234 8.150 -0.130 0.199 0.445 32 A N -2.444 120.390 122.820 0.023 0.000 1.970 32 A HA -0.219 4.108 4.320 0.012 0.000 0.216 32 A C 2.263 179.901 177.584 0.090 0.000 1.170 32 A CA 2.039 54.103 52.037 0.045 0.000 0.645 32 A CB -0.039 18.993 19.000 0.054 0.000 0.816 32 A HN -0.042 7.914 8.150 0.022 0.208 0.447 33 K N -1.263 119.247 120.400 0.184 0.000 2.103 33 K HA -0.192 4.200 4.320 0.120 0.000 0.204 33 K C 1.470 178.148 176.600 0.130 0.000 1.052 33 K CA 2.091 58.494 56.287 0.194 0.000 0.945 33 K CB -0.079 32.660 32.500 0.400 0.000 0.722 33 K HN -0.395 7.908 8.250 0.239 0.090 0.443 34 N N -2.921 115.853 118.700 0.124 0.000 2.295 34 N HA 0.023 4.803 4.740 0.066 0.000 0.221 34 N C -0.830 174.693 175.510 0.022 0.000 1.129 34 N CA 0.128 53.219 53.050 0.067 0.000 0.836 34 N CB 0.144 38.665 38.487 0.057 0.000 1.040 34 N HN -0.529 7.935 8.380 0.140 0.000 0.494 35 A N -1.000 121.832 122.820 0.020 0.000 1.903 35 A HA -0.041 4.268 4.320 -0.018 0.000 0.213 35 A C 0.798 178.380 177.584 -0.003 0.000 1.185 35 A CA 1.779 53.813 52.037 -0.004 0.000 0.628 35 A CB 0.163 19.159 19.000 -0.007 0.000 0.830 35 A HN -0.862 7.116 8.150 0.038 0.194 0.446 36 G N -3.198 105.605 108.800 0.005 0.000 2.744 36 G HA2 -0.094 3.864 3.960 -0.003 0.000 0.211 36 G HA3 -0.094 3.868 3.960 0.002 0.000 0.211 36 G C -0.465 174.435 174.900 0.001 0.000 1.143 36 G CA -0.095 45.006 45.100 0.001 0.000 0.788 36 G HN 0.074 8.372 8.290 0.013 0.000 0.534 37 V N -0.356 119.560 119.914 0.003 0.000 2.259 37 V HA -0.049 4.071 4.120 0.000 0.000 0.267 37 V C -0.342 175.747 176.094 -0.007 0.000 1.051 37 V CA -1.164 61.137 62.300 0.001 0.000 0.830 37 V CB -0.440 31.388 31.823 0.009 0.000 1.080 37 V HN -0.673 7.333 8.190 0.007 0.189 0.467 38 E N 6.876 127.070 120.200 -0.009 0.000 2.233 38 E HA -0.379 3.962 4.350 -0.016 0.000 0.199 38 E C 0.521 177.111 176.600 -0.017 0.000 1.004 38 E CA 2.499 58.891 56.400 -0.013 0.000 0.819 38 E CB -0.040 29.653 29.700 -0.011 0.000 0.738 38 E HN 0.009 8.364 8.360 -0.007 0.000 0.478 39 G N -3.215 105.575 108.800 -0.017 0.000 3.562 39 G HA2 0.224 4.169 3.960 -0.024 0.000 0.279 39 G HA3 0.224 4.171 3.960 -0.022 0.000 0.279 39 G C -0.396 174.483 174.900 -0.035 0.000 1.314 39 G CA -1.116 43.970 45.100 -0.024 0.000 1.189 39 G HN -0.262 7.979 8.290 -0.013 0.041 0.562 40 A N 2.133 124.934 122.820 -0.033 0.000 1.859 40 A HA -0.278 4.022 4.320 -0.034 0.000 0.217 40 A C 1.220 178.762 177.584 -0.069 0.000 1.198 40 A CA 3.221 55.233 52.037 -0.041 0.000 0.629 40 A CB -0.422 18.558 19.000 -0.033 0.000 0.830 40 A HN -0.143 7.886 8.150 -0.026 0.106 0.446 41 A N -3.331 119.454 122.820 -0.058 0.000 1.997 41 A HA -0.432 3.848 4.320 -0.066 0.000 0.221 41 A C 1.901 179.435 177.584 -0.083 0.000 1.172 41 A CA 3.272 55.272 52.037 -0.062 0.000 0.645 41 A CB -1.149 17.828 19.000 -0.038 0.000 0.813 41 A HN 0.511 8.634 8.150 -0.045 0.000 0.454 42 D N -2.001 118.352 120.400 -0.078 0.000 2.084 42 D HA -0.226 4.372 4.640 -0.070 0.000 0.196 42 D C 2.386 178.589 176.300 -0.160 0.000 0.985 42 D CA 3.561 57.510 54.000 -0.085 0.000 0.826 42 D CB -0.375 40.392 40.800 -0.056 0.000 0.978 42 D HN -0.688 7.522 8.370 -0.062 0.123 0.456 43 T N 2.309 116.742 114.554 -0.202 0.000 2.684 43 T HA -0.359 3.756 4.350 -0.392 0.000 0.267 43 T C 2.083 176.271 174.700 -0.854 0.000 1.036 43 T CA 4.578 66.413 62.100 -0.441 0.000 1.148 43 T CB 0.041 68.763 68.868 -0.243 0.000 0.863 43 T HN -0.336 7.761 8.240 -0.135 0.062 0.436 44 L N -0.377 120.586 121.223 -0.433 0.000 2.201 44 L HA -0.193 3.969 4.340 -0.295 0.000 0.212 44 L C 2.341 179.081 176.870 -0.217 0.000 1.105 44 L CA 2.544 57.207 54.840 -0.295 0.000 0.775 44 L CB -1.086 40.891 42.059 -0.136 0.000 0.913 44 L HN 0.346 8.419 8.230 -0.261 0.000 0.440 45 A N 0.546 123.256 122.820 -0.183 0.000 1.841 45 A HA -0.331 3.950 4.320 -0.066 0.000 0.214 45 A C 1.951 179.499 177.584 -0.062 0.000 1.195 45 A CA 3.172 55.153 52.037 -0.093 0.000 0.611 45 A CB -0.328 18.633 19.000 -0.066 0.000 0.835 45 A HN -0.003 7.808 8.150 -0.196 0.222 0.443 46 L N -6.432 114.749 121.223 -0.071 0.000 2.265 46 L HA -0.208 4.423 4.340 0.041 -0.266 0.215 46 L C 2.306 179.279 176.870 0.172 0.000 1.117 46 L CA 2.663 57.529 54.840 0.043 0.000 0.782 46 L CB -0.771 41.329 42.059 0.068 0.000 0.914 46 L HN -0.510 7.642 8.230 -0.129 0.000 0.441 47 H N -3.140 115.920 119.070 -0.017 0.000 2.403 47 H HA -0.154 4.564 4.556 0.012 -0.156 0.298 47 H C 0.580 175.832 175.328 -0.128 0.000 1.059 47 H CA 1.613 57.641 56.048 -0.034 0.000 1.363 47 H CB 0.851 30.599 29.762 -0.024 0.000 1.410 47 H HN -0.745 7.341 8.280 -0.097 0.136 0.528 48 I N -2.493 118.051 120.570 -0.043 0.000 2.499 48 I HA -0.102 3.935 4.170 -0.308 -0.051 0.243 48 I C 1.918 178.047 176.117 0.021 0.000 1.085 48 I CA 0.318 61.538 61.300 -0.133 0.000 1.422 48 I CB 0.806 38.722 38.000 -0.140 0.000 1.165 48 I HN -0.266 7.931 8.210 -0.022 0.000 0.440 49 K N -0.311 120.100 120.400 0.019 0.000 2.360 49 K HA -0.264 4.231 4.320 0.042 -0.149 0.201 49 K C -0.604 176.028 176.600 0.052 0.000 1.046 49 K CA 2.487 58.795 56.287 0.036 0.000 0.940 49 K CB 0.076 32.589 32.500 0.020 0.000 0.748 49 K HN -0.096 8.152 8.250 -0.004 0.000 0.465 50 N N -3.392 115.348 118.700 0.067 0.000 2.588 50 N HA 0.122 4.902 4.740 0.066 0.000 0.298 50 N C -1.423 174.145 175.510 0.096 0.000 1.718 50 N CA -0.924 52.172 53.050 0.076 0.000 0.888 50 N CB -0.111 38.419 38.487 0.073 0.000 1.389 50 N HN -0.911 7.456 8.380 0.068 0.053 0.491 51 G N -0.124 108.747 108.800 0.118 0.000 2.960 51 G HA2 -0.376 3.854 3.960 0.240 0.000 0.267 51 G HA3 -0.376 3.662 3.960 0.130 0.000 0.267 51 G C -2.417 172.567 174.900 0.140 0.000 1.492 51 G CA 0.656 45.852 45.100 0.159 0.000 0.953 51 G HN -0.345 8.016 8.290 0.118 0.000 0.555 52 S N -2.203 113.591 115.700 0.156 0.000 2.604 52 S HA 0.041 4.509 4.470 -0.003 0.000 0.296 52 S C -2.598 172.054 174.600 0.086 0.000 1.097 52 S CA -0.449 57.785 58.200 0.056 0.000 0.883 52 S CB 1.311 64.504 63.200 -0.011 0.000 1.081 52 S HN -0.019 8.492 8.310 0.205 -0.079 0.448 53 Q N 1.047 120.861 119.800 0.023 0.000 2.841 53 Q HA 0.131 4.531 4.340 0.100 0.000 0.309 53 Q C -0.752 175.249 176.000 0.003 0.000 0.868 53 Q CA -0.299 55.534 55.803 0.050 0.000 0.760 53 Q CB 2.315 31.084 28.738 0.050 0.000 1.454 53 Q HN 0.184 8.432 8.270 -0.036 0.000 0.449 54 G N -0.584 108.221 108.800 0.009 0.000 2.153 54 G HA2 -0.385 3.564 3.960 -0.017 0.000 0.252 54 G HA3 -0.385 3.556 3.960 -0.031 0.000 0.252 54 G C -1.017 173.840 174.900 -0.071 0.000 0.994 54 G CA 1.209 46.294 45.100 -0.025 0.000 0.698 54 G HN 0.135 8.445 8.290 0.032 0.000 0.521 55 V N -4.013 115.857 119.914 -0.074 0.000 3.444 55 V HA -0.012 3.944 4.120 -0.273 0.000 0.210 55 V C 0.645 176.544 176.094 -0.325 0.000 1.217 55 V CA 0.791 62.940 62.300 -0.251 0.000 1.302 55 V CB 0.812 32.468 31.823 -0.278 0.000 1.341 55 V HN -0.575 7.572 8.190 0.005 0.046 0.522 56 W N -0.997 120.311 121.300 0.013 0.000 3.256 56 W HA 0.050 4.726 4.660 0.026 0.000 0.269 56 W C -0.443 176.088 176.519 0.019 0.000 1.310 56 W CA 0.233 57.595 57.345 0.028 0.000 1.673 56 W CB 0.139 29.634 29.460 0.058 0.000 1.115 56 W HN 0.029 8.346 8.180 0.228 0.000 0.686 57 G N -2.985 105.907 108.800 0.154 0.000 2.359 57 G HA2 -0.056 3.942 3.960 0.062 0.000 0.293 57 G HA3 -0.056 3.973 3.960 0.115 0.000 0.293 57 G C -2.547 172.395 174.900 0.069 0.000 1.300 57 G CA -0.299 44.860 45.100 0.097 0.000 0.888 57 G HN -0.822 7.535 8.290 0.106 -0.003 0.541 58 P HA 0.089 4.525 4.420 0.028 0.000 0.249 58 P C -1.216 176.106 177.300 0.037 0.000 1.229 58 P CA 0.689 63.809 63.100 0.033 0.000 0.788 58 P CB 0.065 31.778 31.700 0.021 0.000 1.072 59 I N 0.474 121.073 120.570 0.049 0.000 2.337 59 I HA 0.223 4.404 4.170 0.019 0.000 0.291 59 I C -1.838 174.312 176.117 0.056 0.000 1.046 59 I CA -2.979 58.342 61.300 0.034 0.000 1.324 59 I CB 0.173 38.184 38.000 0.017 0.000 1.409 59 I HN -0.639 7.530 8.210 0.063 0.079 0.494 60 P HA 0.464 5.215 4.420 0.114 -0.263 0.279 60 P C -1.043 176.298 177.300 0.068 0.000 1.282 60 P CA -1.409 61.738 63.100 0.078 0.000 0.788 60 P CB 1.282 33.017 31.700 0.058 0.000 1.139 61 H N -1.175 117.930 119.070 0.058 0.000 2.529 61 H HA 0.403 5.000 4.556 0.069 0.000 0.348 61 H C -1.720 173.643 175.328 0.058 0.000 1.152 61 H CA -2.289 53.801 56.048 0.071 0.000 1.202 61 H CB 2.550 32.372 29.762 0.101 0.000 1.562 61 H HN -0.080 8.397 8.280 0.220 -0.065 0.515 62 P HA 0.173 4.621 4.420 0.046 0.000 0.275 62 P C -1.966 175.436 177.300 0.169 0.000 1.266 62 P CA -1.806 61.339 63.100 0.074 0.000 0.793 62 P CB -0.572 31.136 31.700 0.012 0.000 1.074 63 P HA 0.144 4.627 4.420 0.106 0.000 0.280 63 P C -1.773 175.586 177.300 0.098 0.000 1.386 63 P CA -0.673 62.485 63.100 0.097 0.000 0.899 63 P CB -0.467 31.270 31.700 0.061 0.000 1.098 64 N N 4.657 123.429 118.700 0.119 0.000 2.898 64 N HA 0.321 5.111 4.740 0.083 0.000 0.245 64 N C -2.298 173.250 175.510 0.064 0.000 1.185 64 N CA -2.672 50.438 53.050 0.100 0.000 0.879 64 N CB 0.086 38.662 38.487 0.148 0.000 1.157 64 N HN -0.302 8.159 8.380 0.134 0.000 0.503 65 P HA 0.093 4.533 4.420 0.033 0.000 0.282 65 P C -1.460 175.857 177.300 0.028 0.000 1.274 65 P CA -0.379 62.742 63.100 0.034 0.000 0.770 65 P CB 0.529 32.247 31.700 0.029 0.000 0.867 66 V N 3.049 122.976 119.914 0.022 0.000 3.074 66 V HA 0.388 4.519 4.120 0.018 0.000 0.314 66 V C -1.609 174.493 176.094 0.013 0.000 1.117 66 V CA -3.526 58.785 62.300 0.018 0.000 1.014 66 V CB 3.430 35.266 31.823 0.021 0.000 1.057 66 V HN 0.036 8.239 8.190 0.021 0.000 0.438 67 T N 0.770 115.330 114.554 0.010 0.000 2.907 67 T HA 0.190 4.545 4.350 0.007 0.000 0.298 67 T C 1.316 176.020 174.700 0.006 0.000 1.017 67 T CA -0.608 61.496 62.100 0.007 0.000 1.118 67 T CB 1.139 70.010 68.868 0.006 0.000 0.948 67 T HN 0.396 8.643 8.240 0.010 0.000 0.531 68 E N 4.108 124.311 120.200 0.004 0.000 2.219 68 E HA -0.513 3.837 4.350 0.001 0.000 0.198 68 E C 2.185 178.787 176.600 0.004 0.000 0.998 68 E CA 3.823 60.225 56.400 0.003 0.000 0.818 68 E CB -0.424 29.277 29.700 0.001 0.000 0.741 68 E HN 0.717 9.079 8.360 0.004 0.000 0.477 69 E N -0.756 119.447 120.200 0.005 0.000 2.047 69 E HA -0.258 4.096 4.350 0.006 0.000 0.191 69 E C 2.044 178.650 176.600 0.009 0.000 0.987 69 E CA 3.085 59.489 56.400 0.006 0.000 0.799 69 E CB -0.299 29.403 29.700 0.004 0.000 0.752 69 E HN 0.331 8.662 8.360 0.004 0.031 0.449 70 E N -0.313 119.893 120.200 0.009 0.000 2.107 70 E HA -0.252 4.104 4.350 0.011 0.000 0.191 70 E C 2.310 178.922 176.600 0.019 0.000 0.982 70 E CA 2.544 58.952 56.400 0.012 0.000 0.809 70 E CB 0.060 29.765 29.700 0.009 0.000 0.756 70 E HN -0.770 7.595 8.360 0.007 0.000 0.459 71 A N -0.825 122.004 122.820 0.015 0.000 1.972 71 A HA -0.238 4.094 4.320 0.019 0.000 0.219 71 A C 2.076 179.667 177.584 0.013 0.000 1.169 71 A CA 3.192 55.236 52.037 0.013 0.000 0.635 71 A CB -0.719 18.282 19.000 0.003 0.000 0.810 71 A HN 0.800 8.841 8.150 0.011 0.116 0.446 72 K N -1.374 119.033 120.400 0.011 0.000 2.031 72 K HA -0.250 4.073 4.320 0.005 0.000 0.205 72 K C 2.443 179.058 176.600 0.026 0.000 1.049 72 K CA 3.054 59.348 56.287 0.011 0.000 0.939 72 K CB 0.070 32.575 32.500 0.008 0.000 0.717 72 K HN -0.488 7.566 8.250 0.010 0.202 0.438 73 I N 0.039 120.628 120.570 0.032 0.000 2.202 73 I HA -0.282 4.093 4.170 0.053 -0.173 0.242 73 I C 2.451 178.620 176.117 0.087 0.000 1.091 73 I CA 2.000 63.331 61.300 0.050 0.000 1.368 73 I CB -0.662 37.358 38.000 0.034 0.000 1.058 73 I HN -0.294 7.930 8.210 0.024 0.000 0.410 74 L N -1.426 119.843 121.223 0.076 0.000 2.191 74 L HA -0.334 4.103 4.340 0.162 0.000 0.212 74 L C 2.180 179.125 176.870 0.124 0.000 1.103 74 L CA 3.167 58.080 54.840 0.121 0.000 0.769 74 L CB -0.613 41.502 42.059 0.092 0.000 0.908 74 L HN 0.538 8.688 8.230 0.051 0.111 0.438 75 A N -2.607 120.250 122.820 0.061 0.000 2.067 75 A HA -0.165 4.156 4.320 0.002 0.000 0.217 75 A C 1.831 179.423 177.584 0.014 0.000 1.156 75 A CA 2.805 54.853 52.037 0.018 0.000 0.683 75 A CB -0.855 18.141 19.000 -0.007 0.000 0.808 75 A HN -0.092 7.955 8.150 0.049 0.133 0.455 76 E N -0.112 120.117 120.200 0.048 0.000 2.086 76 E HA -0.228 4.118 4.350 -0.006 0.000 0.190 76 E C 1.959 178.585 176.600 0.044 0.000 0.975 76 E CA 2.519 58.938 56.400 0.033 0.000 0.813 76 E CB 0.068 29.797 29.700 0.048 0.000 0.768 76 E HN -0.646 7.601 8.360 0.068 0.154 0.457 77 W N 0.831 122.090 121.300 -0.068 0.000 2.388 77 W HA -0.268 4.349 4.660 -0.070 0.000 0.294 77 W C 1.653 178.089 176.519 -0.139 0.000 1.212 77 W CA 4.610 61.903 57.345 -0.087 0.000 1.271 77 W CB 0.316 29.732 29.460 -0.074 0.000 1.126 77 W HN 0.135 8.475 8.180 0.266 0.000 0.535 78 V N -2.142 117.718 119.914 -0.089 0.000 2.307 78 V HA -0.406 3.261 4.120 -0.755 0.000 0.245 78 V C 0.670 176.540 176.094 -0.374 0.000 1.045 78 V CA 2.998 65.079 62.300 -0.365 0.000 1.024 78 V CB -0.678 31.057 31.823 -0.147 0.000 0.651 78 V HN -0.517 7.750 8.190 0.145 0.010 0.449 79 L N -6.684 114.406 121.223 -0.220 0.000 2.217 79 L HA -0.016 4.220 4.340 -0.174 0.000 0.211 79 L C 1.558 178.303 176.870 -0.209 0.000 1.107 79 L CA 1.945 56.679 54.840 -0.178 0.000 0.783 79 L CB -0.430 41.568 42.059 -0.102 0.000 0.919 79 L HN -0.561 7.582 8.230 -0.145 0.000 0.442 80 S N -2.676 112.877 115.700 -0.245 0.000 2.406 80 S HA -0.123 4.247 4.470 -0.167 0.000 0.224 80 S C 0.829 175.214 174.600 -0.357 0.000 1.030 80 S CA 1.810 59.871 58.200 -0.233 0.000 0.958 80 S CB 0.962 64.064 63.200 -0.163 0.000 0.811 80 S HN -0.175 7.869 8.310 -0.241 0.122 0.489 81 L N -1.446 119.391 121.223 -0.644 0.000 3.727 81 L HA -0.530 3.044 4.340 -1.353 -0.047 0.053 81 L C -1.351 175.230 176.870 -0.482 0.000 4.196 81 L CA 2.757 57.125 54.840 -0.787 0.000 0.843 81 L CB -0.511 41.242 42.059 -0.510 0.000 3.418 81 L HN 0.276 7.926 8.230 -0.758 0.125 0.804 82 K N 0.000 120.238 120.400 -0.270 0.000 2.780 82 K HA 0.000 4.254 4.320 -0.110 0.000 0.191 82 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 82 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 82 K HN 0.000 8.098 8.250 -0.254 0.000 0.543