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 1c6s_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLANGAKVF SGNCAACHMG GGNVVMANKT LKKEALEQFG MYSEDAIIYQ DATA SEQUENCE VQHGKNAMPA FAGRLTDEQI QDVAAYVLDQ AAKGWAG 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N -0.847 119.561 120.400 0.012 0.000 2.415 2 D HA 0.133 4.783 4.640 0.017 0.000 0.269 2 D C 1.142 177.463 176.300 0.035 0.000 1.099 2 D CA 0.223 54.234 54.000 0.019 0.000 0.865 2 D CB 1.031 41.840 40.800 0.014 0.000 1.359 2 D HN 0.034 8.410 8.370 0.009 0.000 0.506 3 L N -0.068 121.183 121.223 0.046 0.000 2.549 3 L HA 0.023 4.923 4.340 0.114 -0.491 0.229 3 L C 1.235 178.186 176.870 0.134 0.000 1.158 3 L CA 1.581 56.483 54.840 0.103 0.000 0.842 3 L CB -0.984 41.126 42.059 0.086 0.000 0.952 3 L HN -0.151 8.096 8.230 0.028 0.000 0.452 4 A N -0.624 122.242 122.820 0.077 0.000 1.972 4 A HA -0.288 4.094 4.320 0.103 0.000 0.219 4 A C 2.357 179.973 177.584 0.053 0.000 1.169 4 A CA 2.953 55.035 52.037 0.074 0.000 0.635 4 A CB -0.998 18.027 19.000 0.043 0.000 0.810 4 A HN 0.199 8.296 8.150 0.051 0.084 0.446 5 N N -2.185 116.533 118.700 0.031 0.000 2.270 5 N HA -0.136 4.600 4.740 -0.008 0.000 0.181 5 N C 2.041 177.515 175.510 -0.059 0.000 1.016 5 N CA 2.297 55.343 53.050 -0.005 0.000 0.870 5 N CB -0.246 38.241 38.487 0.000 0.000 0.979 5 N HN -0.172 8.098 8.380 0.038 0.132 0.431 6 G N -0.173 108.606 108.800 -0.036 0.000 2.545 6 G HA2 -0.361 3.437 3.960 -0.199 0.000 0.217 6 G HA3 -0.361 3.727 3.960 0.038 -0.105 0.217 6 G C 0.701 175.112 174.900 -0.816 0.000 1.218 6 G CA 2.082 47.038 45.100 -0.238 0.000 0.787 6 G HN -0.112 8.193 8.290 0.053 0.017 0.571 7 A N 1.078 123.538 122.820 -0.599 0.000 2.024 7 A HA -0.370 3.461 4.320 -0.815 0.000 0.220 7 A C 1.676 179.183 177.584 -0.128 0.000 1.164 7 A CA 2.725 54.568 52.037 -0.323 0.000 0.643 7 A CB -0.938 18.253 19.000 0.319 0.000 0.806 7 A HN -0.332 7.841 8.150 0.038 0.000 0.451 8 K N -2.408 117.931 120.400 -0.102 0.000 2.097 8 K HA -0.231 4.084 4.320 -0.009 0.000 0.205 8 K C 0.952 177.506 176.600 -0.077 0.000 1.050 8 K CA 2.737 58.995 56.287 -0.048 0.000 0.938 8 K CB -0.184 32.298 32.500 -0.030 0.000 0.718 8 K HN -0.600 7.435 8.250 -0.102 0.154 0.442 9 V N -1.827 118.002 119.914 -0.141 0.000 2.426 9 V HA -0.240 3.816 4.120 -0.106 0.000 0.242 9 V C 2.242 178.231 176.094 -0.176 0.000 1.036 9 V CA 2.432 64.644 62.300 -0.146 0.000 1.044 9 V CB -0.212 31.517 31.823 -0.157 0.000 0.688 9 V HN -0.404 7.546 8.190 -0.197 0.121 0.462 10 F N 1.861 121.587 119.950 -0.374 0.000 2.269 10 F HA -0.243 4.145 4.527 -0.232 0.000 0.301 10 F C 0.247 175.980 175.800 -0.112 0.000 1.082 10 F CA 2.712 60.555 58.000 -0.261 0.000 1.360 10 F CB 0.263 39.094 39.000 -0.281 0.000 1.041 10 F HN 0.338 8.460 8.300 -0.296 0.000 0.512 11 S N -3.305 112.461 115.700 0.110 0.000 2.634 11 S HA 0.047 4.611 4.470 0.157 0.000 0.221 11 S C 1.094 175.684 174.600 -0.016 0.000 0.952 11 S CA 0.039 58.308 58.200 0.114 0.000 0.930 11 S CB -0.288 63.016 63.200 0.173 0.000 0.780 11 S HN -0.177 8.033 8.310 0.050 0.130 0.498 12 G N -1.585 107.165 108.800 -0.084 0.000 3.738 12 G HA2 0.187 4.122 3.960 -0.042 0.000 0.241 12 G HA3 0.187 4.123 3.960 -0.041 0.000 0.241 12 G C -0.877 173.975 174.900 -0.080 0.000 1.068 12 G CA 0.065 45.128 45.100 -0.062 0.000 0.899 12 G HN -0.066 7.936 8.290 -0.134 0.208 0.519 13 N N -1.105 117.497 118.700 -0.162 0.000 2.500 13 N HA 0.197 4.930 4.740 -0.013 0.000 0.292 13 N C 1.453 176.820 175.510 -0.237 0.000 0.775 13 N CA 1.108 54.090 53.050 -0.113 0.000 1.052 13 N CB 1.331 39.771 38.487 -0.079 0.000 1.737 13 N HN -0.420 7.809 8.380 -0.251 0.000 1.182 14 C N 1.804 120.800 119.300 -0.506 0.000 2.432 14 C HA -0.085 4.180 4.460 -0.324 0.000 0.282 14 C C 2.012 176.522 174.990 -0.799 0.000 1.388 14 C CA 3.111 61.743 59.018 -0.644 0.000 1.777 14 C CB -2.146 25.082 27.740 -0.853 0.000 1.882 14 C HN -0.319 7.600 8.230 -0.519 0.000 0.520 15 A N 0.882 123.173 122.820 -0.882 0.000 1.972 15 A HA -0.305 3.698 4.320 -0.676 -0.088 0.219 15 A C 1.512 178.960 177.584 -0.227 0.000 1.169 15 A CA 2.784 54.489 52.037 -0.552 0.000 0.635 15 A CB -1.146 17.689 19.000 -0.275 0.000 0.810 15 A HN 0.239 7.896 8.150 -0.766 0.033 0.446 16 A N -3.422 119.299 122.820 -0.165 0.000 2.178 16 A HA -0.212 4.068 4.320 -0.066 0.000 0.218 16 A C -0.442 177.095 177.584 -0.078 0.000 1.157 16 A CA 1.966 53.956 52.037 -0.079 0.000 0.689 16 A CB -0.511 18.469 19.000 -0.034 0.000 0.787 16 A HN -0.283 7.637 8.150 -0.190 0.115 0.465 17 C N -3.844 115.395 119.300 -0.102 0.000 3.245 17 C HA 0.412 4.768 4.460 -0.174 0.000 0.254 17 C C -0.823 173.878 174.990 -0.482 0.000 1.931 17 C CA -0.331 58.569 59.018 -0.196 0.000 1.726 17 C CB -0.813 26.853 27.740 -0.123 0.000 3.348 17 C HN -0.380 7.592 8.230 -0.114 0.190 0.458 18 H N -0.320 118.685 119.070 -0.107 0.000 2.170 18 H HA 0.259 4.969 4.556 -0.011 -0.161 0.131 18 H C -0.602 174.733 175.328 0.012 0.000 1.173 18 H CA 0.639 56.672 56.048 -0.025 0.000 1.147 18 H CB 2.982 32.788 29.762 0.074 0.000 0.697 18 H HN -0.164 7.954 8.280 -0.092 0.107 0.259 19 M N 0.177 119.894 119.600 0.194 0.000 4.030 19 M HA -0.312 4.370 4.480 0.337 0.000 0.157 19 M C -0.835 175.533 176.300 0.112 0.000 1.530 19 M CA 1.229 56.640 55.300 0.185 0.000 1.092 19 M CB -0.959 31.676 32.600 0.058 0.000 1.345 19 M HN -0.336 7.976 8.290 0.037 0.000 0.210 20 G N -0.119 108.723 108.800 0.070 0.000 2.164 20 G HA2 -0.268 3.682 3.960 -0.017 0.000 0.212 20 G HA3 -0.268 3.683 3.960 -0.014 0.000 0.212 20 G C 0.590 175.327 174.900 -0.272 0.000 1.031 20 G CA -0.679 44.387 45.100 -0.057 0.000 0.730 20 G HN 0.236 8.623 8.290 0.161 0.000 0.501 21 G N -2.438 105.953 108.800 -0.681 0.000 2.416 21 G HA2 -0.349 2.816 3.960 -1.325 0.000 0.301 21 G HA3 -0.349 2.652 3.960 -1.599 0.000 0.301 21 G C -0.786 173.901 174.900 -0.355 0.000 0.985 21 G CA 0.431 44.883 45.100 -1.081 0.000 0.934 21 G HN 0.090 7.961 8.290 -0.699 0.000 0.513 22 G N -1.967 106.757 108.800 -0.127 0.000 2.782 22 G HA2 0.161 4.095 3.960 -0.042 0.000 0.289 22 G HA3 0.161 4.092 3.960 -0.047 0.000 0.289 22 G C -1.538 173.359 174.900 -0.005 0.000 1.463 22 G CA -1.586 43.489 45.100 -0.042 0.000 1.019 22 G HN -0.870 7.355 8.290 -0.078 0.018 0.536 23 N N 6.004 124.712 118.700 0.014 0.000 2.232 23 N HA -0.388 4.116 4.740 -0.393 0.000 0.251 23 N C -0.023 175.392 175.510 -0.157 0.000 1.242 23 N CA 1.937 54.907 53.050 -0.133 0.000 0.837 23 N CB 0.575 39.042 38.487 -0.033 0.000 1.079 23 N HN -0.203 8.207 8.380 0.050 0.000 0.461 24 V N 5.190 124.955 119.914 -0.247 0.000 3.578 24 V HA 0.164 4.226 4.120 -0.097 0.000 0.290 24 V C -0.386 175.642 176.094 -0.110 0.000 1.376 24 V CA 0.269 62.483 62.300 -0.144 0.000 1.083 24 V CB 0.052 31.788 31.823 -0.145 0.000 0.911 24 V HN 0.019 7.951 8.190 -0.431 0.000 0.433 25 V N -0.504 119.340 119.914 -0.117 0.000 2.948 25 V HA 0.022 4.109 4.120 -0.055 0.000 0.234 25 V C 0.055 176.126 176.094 -0.038 0.000 1.205 25 V CA 1.238 63.498 62.300 -0.067 0.000 1.234 25 V CB 1.227 33.011 31.823 -0.064 0.000 1.020 25 V HN -0.692 7.506 8.190 -0.159 -0.103 0.491 26 M N 0.251 119.833 119.600 -0.029 0.000 2.219 26 M HA 0.105 4.587 4.480 0.003 0.000 0.280 26 M C -1.447 174.857 176.300 0.008 0.000 1.189 26 M CA -0.725 54.577 55.300 0.003 0.000 1.010 26 M CB 0.988 33.606 32.600 0.030 0.000 1.422 26 M HN -0.566 7.977 8.290 -0.048 -0.282 0.504 27 A N -1.322 121.513 122.820 0.025 0.000 2.985 27 A HA 0.177 4.505 4.320 0.012 0.000 0.303 27 A C -1.671 175.939 177.584 0.043 0.000 1.048 27 A CA -0.313 51.737 52.037 0.023 0.000 1.016 27 A CB -0.095 18.914 19.000 0.016 0.000 1.118 27 A HN 0.217 8.387 8.150 0.032 0.000 0.529 28 N N -2.824 115.916 118.700 0.068 0.000 2.535 28 N HA -0.099 4.675 4.740 0.058 0.000 0.317 28 N C -0.870 174.735 175.510 0.157 0.000 0.622 28 N CA 0.225 53.334 53.050 0.098 0.000 1.016 28 N CB 0.313 38.880 38.487 0.133 0.000 2.143 28 N HN -0.076 8.286 8.380 0.068 0.059 1.529 29 K N 3.477 124.025 120.400 0.246 0.000 2.253 29 K HA -0.214 4.457 4.320 0.586 0.000 0.273 29 K C -0.982 175.760 176.600 0.237 0.000 1.118 29 K CA 1.146 57.646 56.287 0.356 0.000 1.100 29 K CB -0.613 32.045 32.500 0.264 0.000 0.932 29 K HN 0.077 8.452 8.250 0.209 0.000 0.433 30 T N 0.767 115.434 114.554 0.189 0.000 2.819 30 T HA 0.151 4.605 4.350 0.174 0.000 0.271 30 T C -0.395 174.393 174.700 0.146 0.000 0.986 30 T CA -2.032 60.150 62.100 0.138 0.000 0.989 30 T CB 1.893 70.781 68.868 0.034 0.000 1.396 30 T HN -0.282 8.057 8.240 0.166 0.000 0.597 31 L N -0.373 120.880 121.223 0.049 0.000 2.537 31 L HA 0.244 4.664 4.340 0.133 0.000 0.224 31 L C 1.840 178.804 176.870 0.157 0.000 1.065 31 L CA 0.398 55.263 54.840 0.041 0.000 0.860 31 L CB 0.933 42.846 42.059 -0.243 0.000 1.086 31 L HN 0.129 8.346 8.230 -0.021 0.000 0.482 32 K N 0.137 120.562 120.400 0.040 0.000 1.974 32 K HA -0.392 4.345 4.320 0.696 0.000 0.229 32 K C 0.878 177.340 176.600 -0.230 0.000 1.038 32 K CA 3.770 60.163 56.287 0.177 0.000 1.034 32 K CB 0.050 32.574 32.500 0.041 0.000 0.742 32 K HN -0.788 7.403 8.250 -0.099 0.000 0.446 33 K N -6.930 113.246 120.400 -0.373 0.000 2.026 33 K HA -0.058 3.526 4.320 -1.227 0.000 0.125 33 K C 0.144 176.524 176.600 -0.367 0.000 2.119 33 K CA 1.011 56.832 56.287 -0.776 0.000 1.133 33 K CB -0.086 31.880 32.500 -0.890 0.000 2.262 33 K HN 0.019 8.140 8.250 -0.216 0.000 0.449 34 E N 0.167 120.226 120.200 -0.235 0.000 2.028 34 E HA -0.279 3.975 4.350 -0.160 0.000 0.191 34 E C 1.403 177.839 176.600 -0.273 0.000 0.988 34 E CA 3.217 59.504 56.400 -0.187 0.000 0.799 34 E CB -0.389 29.235 29.700 -0.127 0.000 0.755 34 E HN 0.237 8.477 8.360 -0.200 0.000 0.447 35 A N -1.639 121.017 122.820 -0.273 0.000 1.855 35 A HA -0.120 3.898 4.320 -0.503 0.000 0.213 35 A C 2.126 179.196 177.584 -0.857 0.000 1.195 35 A CA 2.547 54.324 52.037 -0.433 0.000 0.610 35 A CB -1.085 17.828 19.000 -0.146 0.000 0.837 35 A HN 0.150 8.185 8.150 -0.190 0.000 0.444 36 L N -5.991 115.059 121.223 -0.289 0.000 2.261 36 L HA -0.153 4.598 4.340 0.685 0.000 0.216 36 L C 1.171 178.035 176.870 -0.010 0.000 1.114 36 L CA 2.761 57.663 54.840 0.103 0.000 0.777 36 L CB -0.617 41.571 42.059 0.216 0.000 0.910 36 L HN -0.252 7.885 8.230 -0.155 0.000 0.440 37 E N -3.861 116.200 120.200 -0.232 0.000 2.526 37 E HA 0.085 4.509 4.350 0.123 0.000 0.208 37 E C 0.879 177.343 176.600 -0.226 0.000 0.997 37 E CA 0.046 56.417 56.400 -0.048 0.000 0.961 37 E CB 0.602 30.379 29.700 0.129 0.000 1.030 37 E HN -0.375 7.655 8.360 -0.323 0.137 0.483 38 Q N 1.363 120.832 119.800 -0.551 0.000 2.046 38 Q HA -0.213 3.942 4.340 -0.221 0.052 0.200 38 Q C 1.511 177.345 176.000 -0.277 0.000 0.975 38 Q CA 2.471 58.027 55.803 -0.412 0.000 0.836 38 Q CB -0.445 28.001 28.738 -0.487 0.000 0.896 38 Q HN -0.323 7.202 8.270 -0.804 0.262 0.428 39 F N -4.370 115.605 119.950 0.042 0.000 2.387 39 F HA 0.255 4.800 4.527 0.030 0.000 0.294 39 F C 0.242 176.068 175.800 0.043 0.000 1.093 39 F CA -0.557 57.465 58.000 0.037 0.000 1.420 39 F CB 0.307 39.329 39.000 0.036 0.000 1.086 39 F HN -0.677 6.515 8.300 -1.847 0.000 0.531 40 G N 0.342 109.418 108.800 0.460 0.000 3.071 40 G HA2 -0.188 3.892 3.960 0.199 0.000 0.620 40 G HA3 -0.188 3.904 3.960 0.220 0.000 0.620 40 G C -1.134 173.973 174.900 0.345 0.000 1.204 40 G CA 0.081 45.359 45.100 0.297 0.000 1.200 40 G HN -0.795 7.657 8.290 0.378 0.065 0.530 41 M N -2.363 117.426 119.600 0.315 0.000 6.009 41 M HA 0.071 4.659 4.480 0.180 0.000 0.706 41 M C -2.634 173.859 176.300 0.321 0.000 2.507 41 M CA 0.276 55.739 55.300 0.272 0.000 0.143 41 M CB -0.789 31.972 32.600 0.267 0.000 1.521 41 M HN -0.318 8.143 8.290 0.285 0.000 0.750 42 Y N 1.322 121.708 120.300 0.142 0.000 2.645 42 Y HA 0.094 4.730 4.550 0.144 0.000 0.307 42 Y C -1.692 174.255 175.900 0.078 0.000 1.151 42 Y CA -1.291 56.877 58.100 0.113 0.000 1.291 42 Y CB -0.698 37.805 38.460 0.071 0.000 1.135 42 Y HN -0.380 8.090 8.280 0.317 0.000 0.523 43 S N -1.784 113.896 115.700 -0.034 0.000 2.638 43 S HA 0.115 4.386 4.470 -0.331 0.000 0.298 43 S C 0.570 175.144 174.600 -0.042 0.000 1.111 43 S CA -2.596 55.517 58.200 -0.144 0.000 1.027 43 S CB 2.943 66.103 63.200 -0.067 0.000 1.064 43 S HN -0.900 7.356 8.310 0.093 0.110 0.525 44 E N 2.044 122.208 120.200 -0.060 0.000 2.035 44 E HA -0.485 3.882 4.350 0.027 0.000 0.204 44 E C 1.759 178.394 176.600 0.059 0.000 1.025 44 E CA 4.569 60.974 56.400 0.008 0.000 0.835 44 E CB -0.396 29.301 29.700 -0.006 0.000 0.764 44 E HN 0.612 8.904 8.360 -0.113 0.000 0.457 45 D N -3.195 117.236 120.400 0.051 0.000 2.228 45 D HA -0.274 4.432 4.640 0.109 0.000 0.203 45 D C 1.717 178.091 176.300 0.123 0.000 0.988 45 D CA 2.956 57.009 54.000 0.088 0.000 0.864 45 D CB -0.483 40.352 40.800 0.059 0.000 0.928 45 D HN 0.103 8.487 8.370 0.023 0.000 0.469 46 A N -0.092 122.790 122.820 0.104 0.000 1.819 46 A HA -0.266 4.122 4.320 0.114 0.000 0.215 46 A C 1.794 179.493 177.584 0.191 0.000 1.226 46 A CA 3.041 55.158 52.037 0.134 0.000 0.608 46 A CB -0.340 18.742 19.000 0.136 0.000 0.877 46 A HN -0.603 7.446 8.150 0.071 0.144 0.452 47 I N -1.652 119.034 120.570 0.193 0.000 2.567 47 I HA -0.476 3.827 4.170 0.222 0.000 0.257 47 I C 1.604 177.844 176.117 0.206 0.000 1.184 47 I CA 2.513 63.940 61.300 0.211 0.000 1.451 47 I CB 0.049 38.180 38.000 0.218 0.000 1.089 47 I HN -0.641 7.677 8.210 0.179 0.000 0.441 48 I N -0.602 120.084 120.570 0.193 0.000 2.286 48 I HA -0.522 3.743 4.170 0.158 0.000 0.248 48 I C 1.741 178.018 176.117 0.267 0.000 1.115 48 I CA 4.059 65.472 61.300 0.189 0.000 1.392 48 I CB 0.024 38.118 38.000 0.156 0.000 1.065 48 I HN 0.155 8.419 8.210 0.174 0.050 0.418 49 Y N -0.627 119.781 120.300 0.180 0.000 2.517 49 Y HA 0.050 4.927 4.550 0.545 0.000 0.281 49 Y C 0.605 176.575 175.900 0.117 0.000 1.125 49 Y CA 1.230 59.446 58.100 0.194 0.000 1.283 49 Y CB 1.109 39.572 38.460 0.005 0.000 1.042 49 Y HN -0.421 7.947 8.280 0.346 0.120 0.547 50 Q N -1.793 118.180 119.800 0.289 0.000 2.360 50 Q HA 0.085 4.748 4.340 0.188 -0.210 0.202 50 Q C 0.044 176.188 176.000 0.240 0.000 0.915 50 Q CA 0.669 56.609 55.803 0.229 0.000 0.943 50 Q CB 0.004 28.876 28.738 0.222 0.000 1.064 50 Q HN -0.496 7.781 8.270 0.299 0.172 0.511 51 V N 0.278 120.347 119.914 0.258 0.000 3.048 51 V HA -0.057 4.270 4.120 0.344 0.000 0.241 51 V C 1.349 177.617 176.094 0.290 0.000 1.129 51 V CA 1.834 64.301 62.300 0.278 0.000 1.128 51 V CB 0.661 32.583 31.823 0.166 0.000 0.849 51 V HN -0.308 7.841 8.190 0.259 0.196 0.475 52 Q N -1.614 118.290 119.800 0.173 0.000 2.488 52 Q HA -0.229 4.138 4.340 -0.090 -0.081 0.211 52 Q C 0.152 175.900 176.000 -0.421 0.000 0.967 52 Q CA 2.331 58.006 55.803 -0.214 0.000 0.926 52 Q CB 0.291 28.668 28.738 -0.602 0.000 0.992 52 Q HN -0.520 7.895 8.270 0.242 0.000 0.506 53 H N -8.579 110.407 119.070 -0.139 0.000 3.503 53 H HA 0.106 4.581 4.556 -0.135 0.000 0.258 53 H C -0.649 174.633 175.328 -0.077 0.000 1.201 53 H CA -1.996 53.951 56.048 -0.168 0.000 1.024 53 H CB 0.228 29.797 29.762 -0.322 0.000 2.932 53 H HN -0.555 7.854 8.280 0.354 0.083 0.702 54 G N -0.265 108.647 108.800 0.186 0.000 2.661 54 G HA2 -0.541 3.748 3.960 0.258 0.000 0.327 54 G HA3 -0.541 3.696 3.960 0.135 -0.196 0.327 54 G C -1.865 173.111 174.900 0.128 0.000 1.320 54 G CA 0.901 46.109 45.100 0.181 0.000 0.997 54 G HN 0.165 8.490 8.290 0.247 0.113 0.543 55 K N -0.108 120.351 120.400 0.099 0.000 2.795 55 K HA -0.004 4.357 4.320 0.067 0.000 0.303 55 K C -1.195 175.437 176.600 0.054 0.000 1.196 55 K CA -0.239 56.094 56.287 0.078 0.000 1.033 55 K CB 1.313 33.871 32.500 0.097 0.000 1.375 55 K HN -0.360 7.946 8.250 0.093 0.000 0.420 56 N N 1.264 119.985 118.700 0.034 0.000 3.921 56 N HA -0.366 4.381 4.740 0.011 0.000 0.220 56 N C -0.290 175.231 175.510 0.018 0.000 0.235 56 N CA 2.791 55.852 53.050 0.018 0.000 2.805 56 N CB -0.778 37.714 38.487 0.009 0.000 1.351 56 N HN 0.687 9.089 8.380 0.035 0.000 0.341 57 A N 1.149 123.984 122.820 0.025 0.000 2.603 57 A HA 0.280 4.606 4.320 0.009 0.000 0.277 57 A C -1.493 176.111 177.584 0.033 0.000 1.158 57 A CA -0.303 51.745 52.037 0.018 0.000 0.962 57 A CB 1.110 20.115 19.000 0.008 0.000 1.189 57 A HN 0.090 8.240 8.150 0.034 0.020 0.552 58 M N 2.050 121.688 119.600 0.064 0.000 2.264 58 M HA 0.478 5.023 4.480 0.108 0.000 0.352 58 M C -2.096 174.247 176.300 0.071 0.000 1.173 58 M CA -2.333 53.035 55.300 0.113 0.000 1.075 58 M CB 1.518 34.236 32.600 0.196 0.000 1.621 58 M HN -0.673 7.538 8.290 0.066 0.118 0.457 59 P HA 0.107 4.434 4.420 -0.155 0.000 0.276 59 P C -1.393 175.670 177.300 -0.395 0.000 1.264 59 P CA -0.521 62.462 63.100 -0.194 0.000 0.769 59 P CB -0.404 31.121 31.700 -0.292 0.000 0.840 60 A N 4.359 127.022 122.820 -0.261 0.000 2.599 60 A HA -0.282 4.136 4.320 0.007 -0.094 0.240 60 A C -1.167 176.089 177.584 -0.548 0.000 1.109 60 A CA 1.435 53.350 52.037 -0.204 0.000 0.798 60 A CB 0.489 19.392 19.000 -0.161 0.000 1.050 60 A HN 0.056 8.101 8.150 -0.174 0.000 0.518 61 F N -4.314 115.603 119.950 -0.055 0.000 2.944 61 F HA 0.109 4.610 4.527 -0.043 0.000 0.332 61 F C 0.096 175.847 175.800 -0.082 0.000 1.215 61 F CA -0.321 57.649 58.000 -0.050 0.000 1.079 61 F CB 1.730 40.718 39.000 -0.021 0.000 1.272 61 F HN -0.288 7.899 8.300 0.037 0.136 0.509 62 A N 0.961 123.759 122.820 -0.037 0.000 2.139 62 A HA -0.253 4.014 4.320 -0.088 0.000 0.221 62 A C -0.288 177.271 177.584 -0.041 0.000 1.159 62 A CA 2.043 54.022 52.037 -0.096 0.000 0.662 62 A CB 0.020 18.894 19.000 -0.209 0.000 0.796 62 A HN -0.689 7.395 8.150 -0.109 0.000 0.463 63 G N -5.420 103.366 108.800 -0.022 0.000 5.364 63 G HA2 0.147 4.111 3.960 0.008 0.000 0.220 63 G HA3 0.147 4.089 3.960 -0.029 0.000 0.220 63 G C -0.520 174.381 174.900 0.002 0.000 0.838 63 G CA -0.555 44.539 45.100 -0.010 0.000 0.727 63 G HN -0.129 8.079 8.290 -0.035 0.061 0.303 64 R N -0.096 120.430 120.500 0.043 0.000 2.123 64 R HA 0.135 4.472 4.340 -0.004 0.000 0.209 64 R C 0.682 177.086 176.300 0.174 0.000 1.078 64 R CA -0.067 56.067 56.100 0.055 0.000 1.028 64 R CB 0.951 31.185 30.300 -0.111 0.000 0.939 64 R HN -0.354 7.837 8.270 0.092 0.133 0.463 65 L N -2.351 119.027 121.223 0.258 0.000 2.788 65 L HA 0.038 4.453 4.340 0.125 0.000 0.151 65 L C 0.472 177.383 176.870 0.068 0.000 1.548 65 L CA 0.340 55.265 54.840 0.143 0.000 2.184 65 L CB -0.063 42.046 42.059 0.083 0.000 2.730 65 L HN -0.794 7.627 8.230 0.318 0.000 0.588 66 T N -2.326 112.250 114.554 0.036 0.000 2.980 66 T HA 0.093 4.455 4.350 0.020 0.000 0.239 66 T C -0.020 174.691 174.700 0.018 0.000 1.011 66 T CA 2.172 64.284 62.100 0.020 0.000 1.171 66 T CB 0.570 69.443 68.868 0.008 0.000 0.873 66 T HN -0.030 8.224 8.240 0.024 0.000 0.431 67 D N -3.929 116.482 120.400 0.017 0.000 3.103 67 D HA -0.172 4.479 4.640 0.017 0.000 0.537 67 D C -0.369 175.939 176.300 0.013 0.000 0.344 67 D CA 1.679 55.688 54.000 0.014 0.000 0.990 67 D CB -0.947 39.859 40.800 0.009 0.000 1.505 67 D HN -0.420 7.958 8.370 0.014 0.000 0.436 68 E N 0.101 120.307 120.200 0.010 0.000 2.516 68 E HA -0.191 4.167 4.350 0.014 0.000 0.199 68 E C 1.114 177.719 176.600 0.008 0.000 1.069 68 E CA 2.488 58.894 56.400 0.010 0.000 0.876 68 E CB -0.111 29.594 29.700 0.008 0.000 0.843 68 E HN 0.368 8.733 8.360 0.008 0.000 0.530 69 Q N -4.034 115.767 119.800 0.002 0.000 2.391 69 Q HA 0.038 4.420 4.340 -0.012 -0.049 0.243 69 Q C 1.029 177.024 176.000 -0.009 0.000 0.874 69 Q CA 1.216 57.009 55.803 -0.016 0.000 0.950 69 Q CB -0.404 28.308 28.738 -0.044 0.000 1.103 69 Q HN 0.045 8.287 8.270 0.005 0.031 0.544 70 I N 0.385 120.962 120.570 0.010 0.000 2.530 70 I HA -0.411 3.769 4.170 0.018 0.000 0.257 70 I C 1.068 177.211 176.117 0.044 0.000 1.179 70 I CA 1.485 62.803 61.300 0.031 0.000 1.440 70 I CB -1.618 36.408 38.000 0.044 0.000 1.087 70 I HN -0.809 7.295 8.210 0.015 0.115 0.440 71 Q N -2.381 117.442 119.800 0.038 0.000 2.240 71 Q HA -0.113 4.262 4.340 0.058 0.000 0.194 71 Q C 2.130 178.163 176.000 0.055 0.000 0.982 71 Q CA 2.834 58.665 55.803 0.047 0.000 0.842 71 Q CB 0.685 29.444 28.738 0.035 0.000 0.941 71 Q HN -0.792 7.535 8.270 0.027 -0.041 0.516 72 D N 0.223 120.649 120.400 0.045 0.000 2.158 72 D HA -0.269 4.410 4.640 0.065 0.000 0.197 72 D C 2.482 178.849 176.300 0.113 0.000 0.995 72 D CA 3.165 57.203 54.000 0.063 0.000 0.846 72 D CB -0.128 40.694 40.800 0.037 0.000 0.941 72 D HN -0.384 7.886 8.370 0.031 0.118 0.456 73 V N -0.541 119.412 119.914 0.065 0.000 2.594 73 V HA -0.396 3.731 4.120 0.012 0.000 0.253 73 V C 0.804 177.048 176.094 0.250 0.000 1.069 73 V CA 2.646 65.000 62.300 0.090 0.000 1.082 73 V CB -0.612 31.196 31.823 -0.026 0.000 0.680 73 V HN -0.036 8.014 8.190 0.024 0.155 0.469 74 A N -0.406 122.515 122.820 0.169 0.000 1.844 74 A HA -0.151 4.297 4.320 0.212 0.000 0.212 74 A C 1.589 179.256 177.584 0.138 0.000 1.221 74 A CA 2.976 55.114 52.037 0.169 0.000 0.607 74 A CB -0.669 18.405 19.000 0.123 0.000 0.878 74 A HN -0.201 7.863 8.150 0.118 0.156 0.451 75 A N -1.734 121.138 122.820 0.086 0.000 2.084 75 A HA -0.399 3.908 4.320 -0.022 0.000 0.221 75 A C 1.390 178.984 177.584 0.016 0.000 1.161 75 A CA 2.569 54.620 52.037 0.024 0.000 0.653 75 A CB -0.694 18.317 19.000 0.017 0.000 0.802 75 A HN -0.292 7.908 8.150 0.084 0.000 0.457 76 Y N -1.034 119.239 120.300 -0.045 0.000 2.145 76 Y HA -0.430 4.041 4.550 -0.132 0.000 0.286 76 Y C 1.651 177.408 175.900 -0.238 0.000 1.145 76 Y CA 3.690 61.727 58.100 -0.104 0.000 1.148 76 Y CB 0.205 38.656 38.460 -0.016 0.000 0.981 76 Y HN 0.087 8.354 8.280 0.234 0.153 0.507 77 V N -0.112 119.756 119.914 -0.077 0.000 2.759 77 V HA -0.343 3.251 4.120 -0.878 0.000 0.256 77 V C 1.004 176.973 176.094 -0.208 0.000 1.080 77 V CA 2.311 64.518 62.300 -0.154 0.000 1.101 77 V CB -0.296 31.815 31.823 0.479 0.000 0.698 77 V HN -0.417 7.841 8.190 0.264 0.090 0.477 78 L N -3.445 117.729 121.223 -0.082 0.000 2.478 78 L HA -0.071 4.446 4.340 0.295 0.000 0.223 78 L C 0.821 177.566 176.870 -0.207 0.000 1.140 78 L CA 1.357 56.173 54.840 -0.039 0.000 0.842 78 L CB -1.055 40.896 42.059 -0.180 0.000 0.953 78 L HN -0.507 7.534 8.230 -0.063 0.151 0.452 79 D N -1.029 119.125 120.400 -0.410 0.000 2.394 79 D HA -0.002 4.465 4.640 -0.288 0.000 0.226 79 D C 1.392 177.307 176.300 -0.642 0.000 0.990 79 D CA 1.839 55.583 54.000 -0.427 0.000 0.902 79 D CB 1.106 41.678 40.800 -0.379 0.000 1.038 79 D HN -0.347 7.523 8.370 -0.500 0.200 0.499 80 Q N -1.487 117.621 119.800 -1.152 0.000 2.096 80 Q HA -0.143 3.646 4.340 -0.918 0.000 0.197 80 Q C 2.120 177.326 176.000 -1.325 0.000 0.964 80 Q CA 2.512 57.429 55.803 -1.476 0.000 0.838 80 Q CB 0.522 27.514 28.738 -2.911 0.000 0.906 80 Q HN -0.101 7.368 8.270 -1.335 0.000 0.444 81 A N -0.971 120.982 122.820 -1.446 0.000 2.067 81 A HA -0.066 4.016 4.320 -0.396 0.000 0.217 81 A C 0.986 178.404 177.584 -0.277 0.000 1.156 81 A CA 2.202 53.867 52.037 -0.621 0.000 0.683 81 A CB -0.651 18.200 19.000 -0.249 0.000 0.808 81 A HN -0.328 6.917 8.150 -1.510 0.000 0.455 82 A N -3.730 118.931 122.820 -0.264 0.000 2.238 82 A HA -0.068 4.217 4.320 -0.058 0.000 0.208 82 A C -0.292 177.206 177.584 -0.143 0.000 1.177 82 A CA 1.148 53.109 52.037 -0.126 0.000 0.804 82 A CB -0.562 18.381 19.000 -0.095 0.000 0.823 82 A HN 0.324 8.212 8.150 -0.382 0.033 0.482 83 K N -4.203 116.083 120.400 -0.191 0.000 3.361 83 K HA 0.056 4.318 4.320 -0.095 0.000 0.150 83 K C -0.578 175.946 176.600 -0.127 0.000 0.968 83 K CA -0.164 56.041 56.287 -0.137 0.000 0.987 83 K CB -0.291 32.128 32.500 -0.135 0.000 0.646 83 K HN -0.780 7.124 8.250 -0.272 0.182 0.392 84 G N -0.770 107.964 108.800 -0.110 0.000 3.026 84 G HA2 -0.163 3.800 3.960 0.004 0.000 0.252 84 G HA3 -0.163 3.775 3.960 -0.037 0.000 0.252 84 G C 0.435 175.317 174.900 -0.031 0.000 1.070 84 G CA -0.779 44.296 45.100 -0.042 0.000 1.183 84 G HN -0.251 7.970 8.290 -0.115 0.000 0.571 85 W N 3.845 125.072 121.300 -0.121 0.000 2.686 85 W HA -0.507 3.988 4.660 -0.240 0.021 0.478 85 W C 0.041 176.488 176.519 -0.120 0.000 0.947 85 W CA 0.980 58.224 57.345 -0.168 0.000 1.614 85 W CB -0.725 28.641 29.460 -0.156 0.000 1.376 85 W HN 0.140 8.385 8.180 0.108 0.000 0.438 86 A N 0.183 123.087 122.820 0.141 0.000 2.765 86 A HA -0.399 3.969 4.320 0.079 0.000 0.286 86 A C 0.180 177.840 177.584 0.126 0.000 1.457 86 A CA 0.030 52.156 52.037 0.148 0.000 0.899 86 A CB -1.761 17.396 19.000 0.261 0.000 0.983 86 A HN -0.046 8.068 8.150 -0.059 0.001 0.584 87 G N 0.000 108.861 108.800 0.101 0.000 5.446 87 G HA2 0.000 nan 3.960 nan 0.000 0.244 87 G HA3 0.000 3.994 3.960 0.057 0.000 0.244 87 G CA 0.000 45.145 45.100 0.076 0.000 0.502 87 G HN 0.000 8.151 8.290 0.091 0.194 0.925