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 1kn7_10_A DATA FIRST_RESID 1 DATA SEQUENCE MEVAMVSAES SGCNSHMPYG YAAQARARER ERLAHSRAAA AAAVAAATAA DATA SEQUENCE VEGTGGSGGG PHHHHQTRGA YSSHD 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 M HA 0.000 4.480 4.480 0.000 0.000 0.000 1 M C 0.000 176.300 176.300 0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 0.000 0.000 0.000 2 E N 2.538 122.738 120.200 0.000 0.000 2.081 2 E HA 0.078 4.428 4.350 0.000 0.000 0.270 2 E C -0.276 176.324 176.600 0.000 0.000 1.180 2 E CA -0.184 56.216 56.400 0.000 0.000 0.926 2 E CB -0.363 29.337 29.700 0.001 0.000 1.035 2 E HN -0.011 8.349 8.360 0.000 0.000 0.418 3 V N 3.779 123.693 119.914 0.000 0.000 3.237 3 V HA -0.189 3.931 4.120 0.000 0.000 0.305 3 V C 0.029 176.123 176.094 0.000 0.000 1.096 3 V CA -0.331 61.969 62.300 0.000 0.000 1.130 3 V CB 0.765 32.588 31.823 0.000 0.000 1.048 3 V HN -0.022 8.169 8.190 0.000 0.000 0.484 4 A N 3.888 126.708 122.820 0.000 0.000 2.451 4 A HA 0.007 4.327 4.320 0.001 0.000 0.266 4 A C -0.398 177.186 177.584 0.000 0.000 1.119 4 A CA 0.044 52.081 52.037 0.000 0.000 0.786 4 A CB 0.089 19.089 19.000 0.000 0.000 1.061 4 A HN 0.095 8.245 8.150 0.000 0.000 0.503 5 M N 5.907 125.507 119.600 0.001 0.000 2.341 5 M HA 0.047 4.528 4.480 0.001 0.000 0.336 5 M C -0.885 175.416 176.300 0.001 0.000 1.489 5 M CA 0.035 55.336 55.300 0.001 0.000 1.278 5 M CB -0.188 32.412 32.600 0.001 0.000 1.657 5 M HN 0.175 8.466 8.290 0.001 0.000 0.455 6 V N 6.193 126.107 119.914 0.001 0.000 2.994 6 V HA 0.309 4.429 4.120 0.001 0.000 0.318 6 V C 0.146 176.241 176.094 0.001 0.000 1.085 6 V CA -1.691 60.609 62.300 0.001 0.000 0.998 6 V CB 1.460 33.283 31.823 0.000 0.000 1.063 6 V HN 0.073 8.263 8.190 0.000 0.000 0.447 7 S N 4.239 119.940 115.700 0.001 0.000 2.503 7 S HA 0.001 4.472 4.470 0.001 0.000 0.317 7 S C -0.634 173.967 174.600 0.001 0.000 1.162 7 S CA 0.173 58.373 58.200 0.001 0.000 1.124 7 S CB -0.450 62.751 63.200 0.002 0.000 1.207 7 S HN 0.245 8.555 8.310 0.001 0.000 0.538 8 A N 6.609 129.429 122.820 0.001 0.000 2.797 8 A HA 0.111 4.431 4.320 0.001 0.000 0.296 8 A C -0.821 176.764 177.584 0.001 0.000 1.580 8 A CA 0.268 52.306 52.037 0.001 0.000 1.277 8 A CB -0.265 18.735 19.000 0.000 0.000 1.101 8 A HN 0.404 8.555 8.150 0.001 0.000 0.562 9 E N 2.055 122.256 120.200 0.001 0.000 2.429 9 E HA 0.163 4.515 4.350 0.002 0.000 0.280 9 E C -1.559 175.043 176.600 0.003 0.000 1.068 9 E CA -0.300 56.101 56.400 0.002 0.000 0.837 9 E CB 2.842 32.543 29.700 0.003 0.000 1.357 9 E HN -0.159 8.191 8.360 0.001 0.011 0.455 10 S N 2.053 117.756 115.700 0.005 0.000 2.531 10 S HA 0.051 4.523 4.470 0.003 0.000 0.279 10 S C -0.481 174.123 174.600 0.006 0.000 1.305 10 S CA 0.380 58.583 58.200 0.006 0.000 1.058 10 S CB 0.601 63.807 63.200 0.011 0.000 0.899 10 S HN 0.078 8.391 8.310 0.006 0.000 0.493 11 S N 3.602 119.303 115.700 0.003 0.000 2.481 11 S HA 0.029 4.502 4.470 0.004 0.000 0.276 11 S C 0.827 175.430 174.600 0.004 0.000 1.247 11 S CA 0.521 58.722 58.200 0.002 0.000 1.053 11 S CB 0.277 63.476 63.200 -0.002 0.000 0.925 11 S HN 0.177 8.487 8.310 -0.000 0.000 0.491 12 G N 5.884 114.690 108.800 0.009 0.000 2.344 12 G HA2 -0.160 3.807 3.960 0.011 0.000 0.215 12 G HA3 -0.160 3.808 3.960 0.012 0.000 0.215 12 G C -0.996 173.922 174.900 0.030 0.000 1.293 12 G CA -0.434 44.675 45.100 0.015 0.000 1.305 12 G HN 0.255 8.550 8.290 0.009 0.000 0.484 13 C N 1.067 120.402 119.300 0.059 0.000 3.349 13 C HA -0.278 4.262 4.460 0.133 0.000 0.275 13 C C -0.012 174.998 174.990 0.034 0.000 1.322 13 C CA 0.566 59.625 59.018 0.068 0.000 2.261 13 C CB -2.073 25.687 27.740 0.034 0.000 1.446 13 C HN 0.330 8.601 8.230 0.069 0.000 0.533 14 N N 1.386 120.116 118.700 0.050 0.000 2.279 14 N HA -0.033 4.710 4.740 0.004 0.000 0.226 14 N C -0.920 174.570 175.510 -0.034 0.000 1.126 14 N CA 0.121 53.177 53.050 0.011 0.000 0.846 14 N CB 0.248 38.743 38.487 0.014 0.000 1.050 14 N HN 0.140 8.582 8.380 0.102 0.000 0.502 15 S N -2.442 113.211 115.700 -0.079 0.000 3.590 15 S HA -0.196 4.095 4.470 -0.298 0.000 0.527 15 S C -0.605 173.848 174.600 -0.245 0.000 0.745 15 S CA 0.305 58.379 58.200 -0.209 0.000 1.392 15 S CB -0.479 62.624 63.200 -0.161 0.000 0.906 15 S HN -0.123 8.065 8.310 -0.056 0.089 0.760 16 H N 1.000 119.975 119.070 -0.159 0.000 2.727 16 H HA 0.132 4.562 4.556 -0.210 0.000 0.312 16 H C -0.012 175.180 175.328 -0.227 0.000 1.204 16 H CA -1.432 54.505 56.048 -0.185 0.000 1.122 16 H CB -1.285 28.398 29.762 -0.133 0.000 1.453 16 H HN 0.105 7.870 8.280 -0.857 0.000 0.514 17 M N 0.622 120.010 119.600 -0.353 0.000 2.207 17 M HA -0.243 4.072 4.480 -0.274 0.000 0.296 17 M C -0.567 175.568 176.300 -0.276 0.000 1.012 17 M CA -0.267 54.850 55.300 -0.305 0.000 1.088 17 M CB -0.615 31.789 32.600 -0.327 0.000 1.407 17 M HN -0.730 7.220 8.290 -0.400 0.100 0.425 18 P HA 0.075 4.151 4.420 -0.574 0.000 0.312 18 P C -1.365 175.749 177.300 -0.310 0.000 1.307 18 P CA -0.673 62.204 63.100 -0.373 0.000 0.738 18 P CB 0.495 32.075 31.700 -0.201 0.000 1.422 19 Y N -2.847 117.472 120.300 0.032 0.000 2.346 19 Y HA -0.119 4.467 4.550 0.059 0.000 0.330 19 Y C 1.141 177.083 175.900 0.070 0.000 1.178 19 Y CA 1.661 59.791 58.100 0.050 0.000 1.331 19 Y CB -0.116 38.366 38.460 0.037 0.000 1.253 19 Y HN -0.025 7.966 8.280 -0.481 0.000 0.529 20 G N 3.029 111.971 108.800 0.237 0.000 2.370 20 G HA2 -0.269 3.775 3.960 0.140 0.000 0.174 20 G HA3 -0.269 3.782 3.960 0.151 0.000 0.174 20 G C -0.251 174.757 174.900 0.181 0.000 1.002 20 G CA -0.202 45.001 45.100 0.172 0.000 0.730 20 G HN 0.139 8.580 8.290 0.252 0.000 0.497 21 Y N 3.358 123.684 120.300 0.042 0.000 2.439 21 Y HA -0.191 4.368 4.550 0.015 0.000 0.292 21 Y C 1.169 177.086 175.900 0.029 0.000 1.130 21 Y CA 1.651 59.765 58.100 0.024 0.000 1.254 21 Y CB -0.350 38.118 38.460 0.013 0.000 1.000 21 Y HN 0.092 8.568 8.280 0.326 0.000 0.554 22 A N -0.638 122.267 122.820 0.141 0.000 2.015 22 A HA -0.167 4.189 4.320 0.060 0.000 0.219 22 A C 1.061 178.653 177.584 0.014 0.000 1.163 22 A CA 2.507 54.586 52.037 0.070 0.000 0.646 22 A CB -1.189 17.865 19.000 0.089 0.000 0.806 22 A HN 0.351 8.587 8.150 0.186 0.026 0.448 23 A N -4.099 118.730 122.820 0.016 0.000 2.251 23 A HA 0.093 4.410 4.320 -0.004 0.000 0.209 23 A C 1.323 178.880 177.584 -0.045 0.000 1.187 23 A CA 1.124 53.158 52.037 -0.004 0.000 0.823 23 A CB -0.325 18.685 19.000 0.017 0.000 0.846 23 A HN -0.499 7.544 8.150 0.048 0.135 0.486 24 Q N -1.220 118.517 119.800 -0.105 0.000 2.403 24 Q HA 0.007 4.276 4.340 -0.118 0.000 0.203 24 Q C 1.155 177.047 176.000 -0.181 0.000 0.932 24 Q CA 0.051 55.744 55.803 -0.183 0.000 0.945 24 Q CB -0.535 27.980 28.738 -0.371 0.000 1.045 24 Q HN -0.198 7.785 8.270 -0.111 0.220 0.511 25 A N 0.635 123.379 122.820 -0.128 0.000 2.070 25 A HA -0.225 4.026 4.320 -0.116 0.000 0.220 25 A C 1.181 178.726 177.584 -0.065 0.000 1.159 25 A CA 2.653 54.635 52.037 -0.092 0.000 0.656 25 A CB -0.512 18.457 19.000 -0.052 0.000 0.800 25 A HN -0.536 7.495 8.150 -0.098 0.060 0.453 26 R N -2.318 118.147 120.500 -0.058 0.000 2.115 26 R HA -0.199 4.122 4.340 -0.031 0.000 0.226 26 R C 1.716 177.992 176.300 -0.040 0.000 1.100 26 R CA 2.230 58.306 56.100 -0.039 0.000 0.980 26 R CB -0.093 30.189 30.300 -0.030 0.000 0.875 26 R HN -0.457 7.736 8.270 -0.063 0.039 0.445 27 A N -1.158 121.627 122.820 -0.059 0.000 1.968 27 A HA -0.178 4.122 4.320 -0.034 0.000 0.217 27 A C 1.893 179.454 177.584 -0.037 0.000 1.169 27 A CA 2.637 54.644 52.037 -0.050 0.000 0.638 27 A CB -0.626 18.330 19.000 -0.073 0.000 0.812 27 A HN 0.039 8.002 8.150 -0.081 0.139 0.446 28 R N -2.033 118.437 120.500 -0.051 0.000 2.120 28 R HA -0.281 4.160 4.340 -0.013 -0.108 0.234 28 R C 1.879 178.174 176.300 -0.008 0.000 1.123 28 R CA 3.395 59.478 56.100 -0.027 0.000 0.975 28 R CB 0.030 30.306 30.300 -0.041 0.000 0.866 28 R HN -0.477 7.629 8.270 -0.074 0.119 0.446 29 E N -2.424 117.767 120.200 -0.015 0.000 2.230 29 E HA -0.196 4.149 4.350 -0.009 0.000 0.192 29 E C 0.963 177.563 176.600 0.001 0.000 0.987 29 E CA 2.310 58.704 56.400 -0.009 0.000 0.841 29 E CB -0.065 29.628 29.700 -0.013 0.000 0.783 29 E HN -0.699 7.518 8.360 -0.024 0.128 0.481 30 R N -2.527 117.973 120.500 0.001 0.000 2.189 30 R HA 0.005 4.350 4.340 0.008 0.000 0.203 30 R C 2.493 178.809 176.300 0.026 0.000 1.012 30 R CA 1.513 57.618 56.100 0.008 0.000 1.015 30 R CB 0.327 30.626 30.300 -0.002 0.000 0.938 30 R HN -0.892 7.223 8.270 -0.007 0.151 0.472 31 E N 0.400 120.622 120.200 0.036 0.000 2.268 31 E HA -0.223 4.153 4.350 0.043 0.000 0.195 31 E C 1.888 178.600 176.600 0.187 0.000 0.995 31 E CA 2.704 59.149 56.400 0.075 0.000 0.836 31 E CB -0.443 29.297 29.700 0.067 0.000 0.763 31 E HN 0.626 8.800 8.360 0.021 0.199 0.491 32 R N -0.446 120.127 120.500 0.121 0.000 2.152 32 R HA -0.241 4.153 4.340 0.091 0.000 0.232 32 R C 2.237 178.606 176.300 0.116 0.000 1.117 32 R CA 2.978 59.133 56.100 0.092 0.000 0.981 32 R CB -0.174 30.126 30.300 0.000 0.000 0.870 32 R HN -0.488 7.786 8.270 0.062 0.034 0.451 33 L N -2.777 118.498 121.223 0.087 0.000 2.509 33 L HA 0.046 4.422 4.340 0.061 0.000 0.222 33 L C 0.351 177.263 176.870 0.070 0.000 1.123 33 L CA 0.503 55.381 54.840 0.064 0.000 0.856 33 L CB -0.430 41.648 42.059 0.032 0.000 0.985 33 L HN -0.513 7.632 8.230 0.068 0.126 0.456 34 A N -2.257 120.610 122.820 0.079 0.000 2.238 34 A HA -0.053 4.268 4.320 0.002 0.000 0.208 34 A C 0.269 177.830 177.584 -0.039 0.000 1.177 34 A CA 1.208 53.251 52.037 0.010 0.000 0.804 34 A CB -0.673 18.313 19.000 -0.023 0.000 0.823 34 A HN -0.452 7.562 8.150 0.111 0.203 0.482 35 H N -2.931 116.136 119.070 -0.005 0.000 2.563 35 H HA 0.096 4.650 4.556 -0.003 0.000 0.264 35 H C 1.761 177.088 175.328 -0.003 0.000 0.957 35 H CA 1.995 58.041 56.048 -0.003 0.000 1.173 35 H CB 0.218 29.978 29.762 -0.003 0.000 1.420 35 H HN -0.640 7.691 8.280 0.232 0.088 0.551 36 S N -0.781 114.973 115.700 0.088 0.000 2.486 36 S HA 0.012 4.516 4.470 0.056 0.000 0.220 36 S C 0.743 175.355 174.600 0.020 0.000 1.011 36 S CA 1.450 59.679 58.200 0.049 0.000 0.921 36 S CB 0.299 63.523 63.200 0.039 0.000 0.785 36 S HN -0.522 7.693 8.310 0.084 0.145 0.517 37 R N -0.038 120.465 120.500 0.005 0.000 2.335 37 R HA -0.066 4.273 4.340 -0.003 0.000 0.223 37 R C -0.187 176.100 176.300 -0.022 0.000 0.940 37 R CA -0.262 55.832 56.100 -0.009 0.000 1.086 37 R CB -0.413 29.878 30.300 -0.015 0.000 1.073 37 R HN 0.185 8.327 8.270 0.004 0.131 0.504 38 A N -0.296 122.510 122.820 -0.023 0.000 1.865 38 A HA -0.207 4.081 4.320 -0.054 0.000 0.217 38 A C 0.587 178.161 177.584 -0.017 0.000 1.191 38 A CA 2.234 54.252 52.037 -0.032 0.000 0.623 38 A CB -0.209 18.778 19.000 -0.021 0.000 0.826 38 A HN -0.577 7.480 8.150 -0.008 0.088 0.444 39 A N -2.039 120.778 122.820 -0.005 0.000 3.004 39 A HA 0.133 4.450 4.320 -0.005 0.000 0.286 39 A C -0.539 177.042 177.584 -0.004 0.000 1.632 39 A CA -0.670 51.365 52.037 -0.003 0.000 1.339 39 A CB -1.410 17.592 19.000 0.002 0.000 1.136 39 A HN 0.089 8.239 8.150 0.001 0.000 0.577 40 A N 3.961 126.776 122.820 -0.008 0.000 1.859 40 A HA -0.099 4.217 4.320 -0.006 0.000 0.212 40 A C -0.134 177.447 177.584 -0.005 0.000 1.238 40 A CA 0.603 52.636 52.037 -0.007 0.000 0.613 40 A CB 0.672 19.665 19.000 -0.011 0.000 0.904 40 A HN -0.292 7.819 8.150 -0.011 0.032 0.457 41 A N -1.796 121.020 122.820 -0.006 0.000 2.519 41 A HA -0.218 4.099 4.320 -0.005 0.000 0.297 41 A C -0.854 176.727 177.584 -0.004 0.000 1.472 41 A CA 0.229 52.263 52.037 -0.005 0.000 0.739 41 A CB -1.528 17.470 19.000 -0.003 0.000 1.096 41 A HN 0.164 8.309 8.150 -0.008 0.000 0.414 42 A N -0.960 121.857 122.820 -0.005 0.000 1.909 42 A HA -0.109 4.209 4.320 -0.004 0.000 0.210 42 A C 1.234 178.815 177.584 -0.004 0.000 1.273 42 A CA 0.899 52.933 52.037 -0.004 0.000 0.654 42 A CB 0.426 19.423 19.000 -0.005 0.000 0.945 42 A HN -0.206 7.940 8.150 -0.006 0.000 0.471 43 A N -1.527 121.290 122.820 -0.005 0.000 2.093 43 A HA -0.152 4.165 4.320 -0.004 0.000 0.222 43 A C 2.519 180.101 177.584 -0.003 0.000 1.162 43 A CA 2.553 54.587 52.037 -0.004 0.000 0.655 43 A CB -0.860 18.137 19.000 -0.005 0.000 0.805 43 A HN 0.322 8.469 8.150 -0.006 0.000 0.461 44 V N -2.991 116.921 119.914 -0.003 0.000 2.949 44 V HA -0.281 3.837 4.120 -0.002 0.000 0.245 44 V C 1.106 177.199 176.094 -0.002 0.000 1.086 44 V CA 0.939 63.238 62.300 -0.003 0.000 1.097 44 V CB -0.170 31.651 31.823 -0.003 0.000 0.762 44 V HN -0.193 7.955 8.190 -0.004 0.040 0.470 45 A N 1.411 124.229 122.820 -0.002 0.000 1.896 45 A HA -0.361 3.958 4.320 -0.002 0.000 0.220 45 A C 0.901 178.484 177.584 -0.002 0.000 1.206 45 A CA 2.919 54.955 52.037 -0.002 0.000 0.647 45 A CB -0.641 18.358 19.000 -0.002 0.000 0.828 45 A HN -0.588 7.343 8.150 -0.003 0.217 0.455 46 A N -3.279 119.540 122.820 -0.002 0.000 1.855 46 A HA -0.144 4.175 4.320 -0.001 0.000 0.215 46 A C 0.151 177.735 177.584 -0.001 0.000 1.191 46 A CA 1.517 53.553 52.037 -0.001 0.000 0.613 46 A CB 0.299 19.298 19.000 -0.002 0.000 0.829 46 A HN -0.597 7.552 8.150 -0.002 0.000 0.442 47 A N -2.930 119.889 122.820 -0.001 0.000 2.275 47 A HA -0.073 4.246 4.320 -0.001 0.000 0.276 47 A C -0.810 176.773 177.584 -0.001 0.000 1.232 47 A CA 0.060 52.096 52.037 -0.001 0.000 0.814 47 A CB -0.166 18.833 19.000 -0.001 0.000 1.145 47 A HN -0.609 7.540 8.150 -0.002 0.000 0.508 48 T N -2.585 111.968 114.554 -0.001 0.000 3.655 48 T HA -0.357 3.993 4.350 -0.000 0.000 0.396 48 T C -0.661 174.039 174.700 -0.000 0.000 0.764 48 T CA 0.622 62.721 62.100 -0.001 0.000 2.058 48 T CB -1.028 67.840 68.868 -0.001 0.000 1.737 48 T HN -0.058 8.182 8.240 -0.001 0.000 0.746 49 A N 0.156 122.975 122.820 -0.000 0.000 2.583 49 A HA -0.189 4.131 4.320 -0.000 0.000 0.231 49 A C 0.515 178.099 177.584 -0.000 0.000 1.065 49 A CA 0.552 52.588 52.037 -0.000 0.000 0.760 49 A CB 0.637 19.637 19.000 -0.000 0.000 1.001 49 A HN -0.199 7.951 8.150 -0.000 0.000 0.509 50 A N 3.013 125.833 122.820 -0.000 0.000 2.916 50 A HA -0.023 4.297 4.320 -0.000 0.000 0.254 50 A C -1.151 176.433 177.584 -0.000 0.000 1.544 50 A CA 0.296 52.333 52.037 -0.000 0.000 1.224 50 A CB -1.309 17.691 19.000 -0.000 0.000 1.012 50 A HN 0.428 8.578 8.150 -0.000 0.000 0.636 51 V N -0.675 119.239 119.914 -0.000 0.000 2.656 51 V HA 0.149 4.269 4.120 0.000 0.000 0.312 51 V C -0.880 175.214 176.094 0.000 0.000 1.181 51 V CA -0.245 62.055 62.300 0.000 0.000 1.250 51 V CB 0.188 32.011 31.823 0.000 0.000 1.468 51 V HN -0.540 7.559 8.190 0.000 0.092 0.651 52 E N 1.801 122.001 120.200 0.000 0.000 2.249 52 E HA 0.063 4.414 4.350 0.000 0.000 0.263 52 E C 0.083 176.684 176.600 0.000 0.000 0.950 52 E CA -0.281 56.119 56.400 0.000 0.000 0.827 52 E CB 1.420 31.121 29.700 0.000 0.000 1.220 52 E HN -0.593 7.767 8.360 0.000 0.000 0.411 53 G N 2.134 110.934 108.800 0.001 0.000 4.455 53 G HA2 -0.104 3.856 3.960 0.001 0.000 0.182 53 G HA3 -0.104 3.856 3.960 0.000 0.000 0.182 53 G C -0.917 173.984 174.900 0.001 0.000 1.631 53 G CA 0.286 45.386 45.100 0.001 0.000 0.878 53 G HN 0.329 8.620 8.290 0.001 0.000 0.295 54 T N 1.368 115.923 114.554 0.001 0.000 0.541 54 T HA -0.134 4.217 4.350 0.001 0.000 0.774 54 T C -0.261 174.439 174.700 0.001 0.000 0.992 54 T CA 0.449 62.550 62.100 0.001 0.000 4.077 54 T CB 0.443 69.312 68.868 0.002 0.000 2.303 54 T HN -0.445 7.795 8.240 0.001 0.000 0.398 55 G N 0.875 109.676 108.800 0.002 0.000 3.015 55 G HA2 0.763 4.724 3.960 0.001 0.000 0.281 55 G HA3 0.763 4.723 3.960 0.001 0.000 0.281 55 G C -0.926 173.975 174.900 0.002 0.000 1.386 55 G CA -0.021 45.080 45.100 0.001 0.000 0.959 55 G HN 0.670 8.962 8.290 0.002 0.000 0.522 56 G N -1.653 107.148 108.800 0.002 0.000 3.366 56 G HA2 0.021 3.983 3.960 0.004 0.000 0.179 56 G HA3 0.021 3.983 3.960 0.004 0.000 0.179 56 G C -1.127 173.774 174.900 0.003 0.000 1.143 56 G CA -0.205 44.897 45.100 0.003 0.000 0.810 56 G HN -0.059 8.232 8.290 0.001 0.000 0.697 57 S N -0.692 115.010 115.700 0.003 0.000 3.339 57 S HA -0.126 4.346 4.470 0.003 0.000 0.856 57 S C -1.044 173.559 174.600 0.005 0.000 1.139 57 S CA 0.311 58.513 58.200 0.003 0.000 1.044 57 S CB 0.429 63.629 63.200 -0.000 0.000 0.721 57 S HN -0.038 8.274 8.310 0.004 0.000 0.267 58 G N 0.355 109.158 108.800 0.006 0.000 2.321 58 G HA2 0.615 4.579 3.960 0.007 0.000 0.298 58 G HA3 0.615 4.582 3.960 0.011 0.000 0.298 58 G C -1.095 173.813 174.900 0.014 0.000 1.385 58 G CA 0.144 45.249 45.100 0.009 0.000 0.856 58 G HN 0.875 9.168 8.290 0.005 0.000 0.584 59 G N -1.649 107.163 108.800 0.020 0.000 2.428 59 G HA2 0.102 4.085 3.960 0.037 0.000 0.305 59 G HA3 0.102 4.078 3.960 0.026 0.000 0.305 59 G C -2.078 172.848 174.900 0.043 0.000 1.260 59 G CA 1.024 46.143 45.100 0.031 0.000 0.853 59 G HN 0.053 8.355 8.290 0.020 0.000 0.480 60 G N -1.161 107.677 108.800 0.063 0.000 2.690 60 G HA2 0.364 4.362 3.960 0.064 0.000 0.293 60 G HA3 0.364 4.382 3.960 0.097 0.000 0.293 60 G C -2.383 172.582 174.900 0.108 0.000 1.399 60 G CA -0.041 45.109 45.100 0.083 0.000 0.890 60 G HN -0.092 8.239 8.290 0.069 0.000 0.485 61 P HA 0.146 4.628 4.420 0.103 0.000 0.260 61 P C -1.748 175.697 177.300 0.242 0.000 1.651 61 P CA -0.001 63.179 63.100 0.133 0.000 1.139 61 P CB -0.405 31.358 31.700 0.106 0.000 1.756 62 H N 3.344 122.488 119.070 0.124 0.000 3.188 62 H HA 0.305 4.974 4.556 0.189 0.000 0.325 62 H C -2.132 173.331 175.328 0.225 0.000 1.033 62 H CA 0.271 56.418 56.048 0.164 0.000 1.443 62 H CB 1.421 31.261 29.762 0.130 0.000 1.968 62 H HN -0.127 8.266 8.280 0.188 0.000 0.449 63 H N 5.282 124.306 119.070 -0.077 0.000 1.829 63 H HA 0.057 4.374 4.556 -0.399 0.000 0.124 63 H C -0.790 174.558 175.328 0.035 0.000 1.194 63 H CA 0.590 56.542 56.048 -0.161 0.000 0.992 63 H CB 1.536 31.239 29.762 -0.098 0.000 0.533 63 H HN 0.563 9.021 8.280 0.297 0.000 0.242 64 H N 1.062 120.144 119.070 0.021 0.000 2.544 64 H HA 0.231 4.780 4.556 -0.011 0.000 0.342 64 H C -1.444 173.842 175.328 -0.070 0.000 1.185 64 H CA -0.160 55.873 56.048 -0.025 0.000 1.264 64 H CB 1.138 30.889 29.762 -0.018 0.000 1.607 64 H HN -0.048 8.493 8.280 0.435 0.000 0.550 65 H N -0.149 118.736 119.070 -0.308 0.000 6.126 65 H HA 0.101 4.325 4.556 -0.552 0.000 0.878 65 H C -1.437 173.802 175.328 -0.148 0.000 1.987 65 H CA 0.233 56.089 56.048 -0.320 0.000 1.442 65 H CB 0.254 29.928 29.762 -0.147 0.000 4.535 65 H HN 0.440 8.664 8.280 -0.093 0.000 0.665 66 Q N 1.527 121.318 119.800 -0.014 0.000 2.737 66 Q HA 0.438 4.787 4.340 0.014 0.000 0.307 66 Q C -1.595 174.413 176.000 0.013 0.000 0.905 66 Q CA -0.210 55.600 55.803 0.011 0.000 0.753 66 Q CB 2.378 31.128 28.738 0.021 0.000 1.463 66 Q HN 0.145 8.363 8.270 -0.086 0.000 0.455 67 T N 0.968 115.532 114.554 0.017 0.000 2.802 67 T HA 0.454 4.821 4.350 0.028 0.000 0.311 67 T C -1.909 172.804 174.700 0.022 0.000 1.405 67 T CA -0.488 61.625 62.100 0.022 0.000 1.016 67 T CB 2.071 70.950 68.868 0.018 0.000 1.352 67 T HN 0.223 8.472 8.240 0.015 0.000 0.498 68 R N 0.623 121.138 120.500 0.026 0.000 4.200 68 R HA 0.233 4.587 4.340 0.024 0.000 0.288 68 R C -0.837 175.482 176.300 0.032 0.000 1.035 68 R CA -0.110 56.006 56.100 0.027 0.000 1.305 68 R CB 1.128 31.444 30.300 0.026 0.000 1.269 68 R HN 0.744 9.031 8.270 0.028 0.000 0.508 69 G N 3.440 112.260 108.800 0.034 0.000 3.197 69 G HA2 0.084 4.064 3.960 0.033 0.000 0.167 69 G HA3 0.084 4.066 3.960 0.037 0.000 0.167 69 G C -1.721 173.207 174.900 0.047 0.000 1.914 69 G CA 0.176 45.299 45.100 0.037 0.000 0.956 69 G HN 0.357 8.668 8.290 0.034 0.000 0.480 70 A N -2.270 120.585 122.820 0.059 0.000 2.583 70 A HA 0.074 4.446 4.320 0.087 0.000 0.298 70 A C -1.649 176.001 177.584 0.110 0.000 1.055 70 A CA -0.669 51.416 52.037 0.079 0.000 0.714 70 A CB 1.069 20.106 19.000 0.062 0.000 1.277 70 A HN -0.285 7.900 8.150 0.057 0.000 0.406 71 Y N 1.546 121.817 120.300 -0.048 0.000 2.330 71 Y HA 0.052 4.564 4.550 -0.062 0.000 0.341 71 Y C -0.805 175.047 175.900 -0.081 0.000 1.278 71 Y CA -1.231 56.819 58.100 -0.083 0.000 1.453 71 Y CB 1.054 39.422 38.460 -0.154 0.000 1.342 71 Y HN 0.048 8.455 8.280 0.212 0.000 0.590 72 S N 2.618 117.965 115.700 -0.587 0.000 2.532 72 S HA 0.213 4.564 4.470 -0.198 0.000 0.301 72 S C -1.428 172.895 174.600 -0.460 0.000 1.083 72 S CA -0.711 57.252 58.200 -0.394 0.000 1.025 72 S CB 1.537 64.558 63.200 -0.298 0.000 1.056 72 S HN 0.040 7.600 8.310 -1.250 0.000 0.494 73 S N 1.036 116.618 115.700 -0.197 0.000 3.232 73 S HA -0.287 4.166 4.470 -0.028 0.000 0.706 73 S C -1.347 173.229 174.600 -0.040 0.000 0.765 73 S CA 0.858 58.997 58.200 -0.102 0.000 1.402 73 S CB 0.316 63.440 63.200 -0.128 0.000 1.062 73 S HN 0.096 8.336 8.310 -0.116 0.000 0.744 74 H N 2.583 121.675 119.070 0.036 0.000 2.473 74 H HA 0.098 4.748 4.556 0.157 0.000 0.327 74 H C 0.031 175.398 175.328 0.064 0.000 1.105 74 H CA -0.437 55.663 56.048 0.086 0.000 1.280 74 H CB 1.229 31.035 29.762 0.073 0.000 1.450 74 H HN 0.112 8.495 8.280 0.171 0.000 0.492 75 D N 0.000 120.579 120.400 0.298 0.000 6.856 75 D HA 0.000 4.717 4.640 0.128 0.000 0.175 75 D CA 0.000 54.103 54.000 0.172 0.000 0.868 75 D CB 0.000 40.894 40.800 0.157 0.000 0.688 75 D HN 0.000 8.600 8.370 0.383 0.000 0.683