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 1j9i_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEVNKKQLAD IFGASIRTIQ NWQEQGMPVL RGGGKGNEVL YDSAAVIKWY DATA SEQUENCE AERDAEIENE KLRREVEE 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.310 55.300 0.018 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 6.416 126.631 120.200 0.025 0.000 2.593 2 E HA 0.267 4.787 4.350 0.041 -0.145 0.232 2 E C -1.352 175.272 176.600 0.039 0.000 1.026 2 E CA -1.545 54.871 56.400 0.026 0.000 0.772 2 E CB 0.999 30.697 29.700 -0.003 0.000 1.310 2 E HN 0.163 8.533 8.360 0.018 0.000 0.413 3 V N 2.041 122.009 119.914 0.091 0.000 3.170 3 V HA 0.354 4.516 4.120 0.070 0.000 0.309 3 V C -1.608 174.589 176.094 0.172 0.000 1.071 3 V CA -2.891 59.477 62.300 0.113 0.000 1.063 3 V CB 3.062 34.963 31.823 0.131 0.000 1.123 3 V HN -0.242 8.020 8.190 0.120 0.000 0.464 4 N N 0.377 119.179 118.700 0.169 0.000 2.530 4 N HA 0.152 4.974 4.740 0.137 0.000 0.283 4 N C 1.311 177.059 175.510 0.397 0.000 1.238 4 N CA -1.359 51.821 53.050 0.217 0.000 0.971 4 N CB 1.273 39.816 38.487 0.094 0.000 1.195 4 N HN -0.209 8.243 8.380 0.121 0.000 0.583 5 K N 0.830 121.512 120.400 0.470 0.000 2.173 5 K HA -0.432 3.904 4.320 0.026 0.000 0.207 5 K C 1.784 178.402 176.600 0.030 0.000 1.046 5 K CA 3.941 60.371 56.287 0.239 0.000 0.929 5 K CB -0.411 32.211 32.500 0.204 0.000 0.720 5 K HN 0.733 9.227 8.250 0.407 0.000 0.453 6 K N -1.998 118.438 120.400 0.059 0.000 2.017 6 K HA -0.230 4.078 4.320 -0.021 0.000 0.207 6 K C 1.626 178.238 176.600 0.020 0.000 1.035 6 K CA 3.022 59.316 56.287 0.012 0.000 0.947 6 K CB -1.101 31.411 32.500 0.019 0.000 0.749 6 K HN -0.054 8.224 8.250 0.097 0.030 0.443 7 Q N -0.034 119.794 119.800 0.047 0.000 2.173 7 Q HA -0.297 4.058 4.340 0.025 0.000 0.208 7 Q C 2.483 178.523 176.000 0.067 0.000 0.989 7 Q CA 3.130 58.962 55.803 0.047 0.000 0.872 7 Q CB -0.448 28.324 28.738 0.057 0.000 0.909 7 Q HN -0.022 8.282 8.270 0.056 0.000 0.420 8 L N -0.609 120.677 121.223 0.104 0.000 1.970 8 L HA -0.400 4.083 4.340 0.238 0.000 0.212 8 L C 1.375 178.323 176.870 0.131 0.000 1.071 8 L CA 3.621 58.548 54.840 0.145 0.000 0.751 8 L CB -0.486 41.573 42.059 -0.001 0.000 0.889 8 L HN 0.672 8.857 8.230 0.126 0.120 0.432 9 A N -3.476 119.312 122.820 -0.054 0.000 2.024 9 A HA -0.370 3.799 4.320 -0.251 0.000 0.220 9 A C 1.681 179.276 177.584 0.017 0.000 1.164 9 A CA 2.654 54.619 52.037 -0.121 0.000 0.643 9 A CB -1.029 17.856 19.000 -0.192 0.000 0.806 9 A HN -0.464 7.630 8.150 -0.094 0.000 0.451 10 D N -1.661 118.754 120.400 0.025 0.000 2.149 10 D HA -0.183 4.462 4.640 0.008 0.000 0.201 10 D C 2.959 179.262 176.300 0.003 0.000 0.972 10 D CA 3.309 57.318 54.000 0.015 0.000 0.835 10 D CB -0.004 40.798 40.800 0.003 0.000 0.966 10 D HN -0.344 7.895 8.370 0.017 0.142 0.476 11 I N 0.625 121.196 120.570 0.003 0.000 2.145 11 I HA -0.445 3.586 4.170 -0.231 0.000 0.244 11 I C 1.482 177.339 176.117 -0.433 0.000 1.075 11 I CA 3.351 64.501 61.300 -0.249 0.000 1.332 11 I CB -0.503 37.303 38.000 -0.324 0.000 1.033 11 I HN 0.424 8.460 8.210 0.070 0.216 0.410 12 F N -5.159 114.753 119.950 -0.063 0.000 2.641 12 F HA 0.181 4.644 4.527 -0.107 0.000 0.302 12 F C 0.100 175.893 175.800 -0.013 0.000 1.098 12 F CA -0.431 57.522 58.000 -0.077 0.000 1.318 12 F CB -0.845 38.108 39.000 -0.077 0.000 1.035 12 F HN -0.727 7.869 8.300 0.494 0.001 0.551 13 G N -0.226 108.642 108.800 0.113 0.000 2.233 13 G HA2 -0.461 3.520 3.960 0.035 0.000 0.270 13 G HA3 -0.461 3.538 3.960 0.065 0.000 0.270 13 G C -0.503 174.441 174.900 0.072 0.000 1.011 13 G CA 0.704 45.845 45.100 0.068 0.000 0.762 13 G HN -0.143 7.942 8.290 0.072 0.247 0.511 14 A N -2.103 120.761 122.820 0.074 0.000 2.336 14 A HA 0.015 4.360 4.320 0.042 0.000 0.278 14 A C -1.257 176.265 177.584 -0.104 0.000 1.371 14 A CA -0.363 51.661 52.037 -0.022 0.000 0.842 14 A CB 1.358 20.244 19.000 -0.189 0.000 1.363 14 A HN -0.151 8.022 8.150 0.128 0.054 0.517 15 S N -1.677 113.919 115.700 -0.173 0.000 2.454 15 S HA 0.171 4.572 4.470 -0.115 0.000 0.306 15 S C 0.989 175.439 174.600 -0.251 0.000 1.100 15 S CA -1.084 57.022 58.200 -0.158 0.000 1.087 15 S CB 1.880 65.015 63.200 -0.107 0.000 1.019 15 S HN -0.213 7.970 8.310 -0.211 0.000 0.480 16 I N 6.293 126.741 120.570 -0.202 0.000 2.300 16 I HA -0.501 3.483 4.170 -0.309 0.000 0.252 16 I C 1.575 177.547 176.117 -0.242 0.000 1.119 16 I CA 3.453 64.613 61.300 -0.233 0.000 1.384 16 I CB -0.379 37.540 38.000 -0.136 0.000 1.062 16 I HN 0.788 8.912 8.210 -0.144 0.000 0.426 17 R N -0.534 119.859 120.500 -0.178 0.000 2.127 17 R HA -0.240 4.032 4.340 -0.114 0.000 0.238 17 R C 2.214 178.394 176.300 -0.200 0.000 1.134 17 R CA 2.970 58.985 56.100 -0.142 0.000 0.975 17 R CB -1.557 28.689 30.300 -0.091 0.000 0.865 17 R HN 0.316 8.478 8.270 -0.147 0.019 0.447 18 T N 2.525 116.894 114.554 -0.309 0.000 2.857 18 T HA -0.236 3.979 4.350 -0.225 0.000 0.266 18 T C 1.574 175.760 174.700 -0.857 0.000 1.048 18 T CA 4.868 66.693 62.100 -0.458 0.000 1.139 18 T CB 0.102 68.667 68.868 -0.505 0.000 0.874 18 T HN 0.332 8.226 8.240 -0.301 0.165 0.455 19 I N 0.891 120.927 120.570 -0.890 0.000 2.361 19 I HA -0.458 3.060 4.170 -1.087 0.000 0.251 19 I C 1.760 177.670 176.117 -0.345 0.000 1.133 19 I CA 2.069 62.891 61.300 -0.796 0.000 1.413 19 I CB -1.950 35.664 38.000 -0.643 0.000 1.073 19 I HN -0.263 7.423 8.210 -0.705 0.101 0.424 20 Q N -3.510 116.147 119.800 -0.239 0.000 2.291 20 Q HA -0.275 4.034 4.340 -0.051 0.000 0.205 20 Q C 1.367 177.367 176.000 0.000 0.000 0.970 20 Q CA 3.031 58.785 55.803 -0.082 0.000 0.876 20 Q CB -0.261 28.435 28.738 -0.071 0.000 0.935 20 Q HN 0.395 8.367 8.270 -0.282 0.129 0.455 21 N N -1.931 116.773 118.700 0.007 0.000 2.415 21 N HA -0.077 4.739 4.740 0.126 0.000 0.176 21 N C 0.823 176.569 175.510 0.394 0.000 1.042 21 N CA 1.856 55.004 53.050 0.164 0.000 0.902 21 N CB 0.309 38.891 38.487 0.157 0.000 0.986 21 N HN -0.261 7.853 8.380 -0.123 0.193 0.447 22 W N -1.041 120.294 121.300 0.059 0.000 2.443 22 W HA -0.095 4.824 4.660 0.431 0.000 0.296 22 W C 1.897 178.416 176.519 0.000 0.000 1.202 22 W CA 1.127 58.561 57.345 0.149 0.000 1.312 22 W CB -0.619 28.835 29.460 -0.011 0.000 1.120 22 W HN 0.056 8.211 8.180 0.220 0.157 0.536 23 Q N -1.445 118.463 119.800 0.181 0.000 2.368 23 Q HA -0.279 4.104 4.340 0.072 0.000 0.210 23 Q C 0.932 177.000 176.000 0.114 0.000 0.982 23 Q CA 2.102 57.970 55.803 0.108 0.000 0.884 23 Q CB -0.319 28.489 28.738 0.117 0.000 0.933 23 Q HN -0.189 8.169 8.270 0.147 0.000 0.460 24 E N -3.435 116.853 120.200 0.146 0.000 2.526 24 E HA 0.045 4.453 4.350 0.097 0.000 0.208 24 E C 0.069 176.760 176.600 0.152 0.000 0.997 24 E CA 0.121 56.595 56.400 0.123 0.000 0.961 24 E CB -0.014 29.747 29.700 0.101 0.000 1.030 24 E HN -0.042 8.259 8.360 0.184 0.169 0.483 25 Q N -1.740 118.198 119.800 0.231 0.000 2.392 25 Q HA 0.048 4.487 4.340 0.165 0.000 0.203 25 Q C 0.162 176.334 176.000 0.287 0.000 0.917 25 Q CA -0.016 55.934 55.803 0.246 0.000 0.939 25 Q CB 1.283 30.215 28.738 0.323 0.000 1.063 25 Q HN -0.300 7.941 8.270 0.279 0.196 0.516 26 G N -2.169 106.800 108.800 0.281 0.000 2.186 26 G HA2 -0.283 3.767 3.960 0.150 0.000 0.130 26 G HA3 -0.283 3.857 3.960 0.301 0.000 0.130 26 G C -0.845 174.222 174.900 0.279 0.000 1.031 26 G CA -0.148 45.113 45.100 0.269 0.000 0.697 26 G HN -0.655 7.718 8.290 0.221 0.050 0.494 27 M N 0.467 119.989 119.600 -0.131 0.000 2.249 27 M HA 0.476 3.149 4.480 -3.012 0.000 0.351 27 M C -2.235 173.677 176.300 -0.647 0.000 1.180 27 M CA -2.438 52.082 55.300 -1.300 0.000 1.127 27 M CB -0.164 31.602 32.600 -1.389 0.000 1.546 27 M HN -0.548 7.748 8.290 0.009 0.000 0.461 28 P HA 0.099 4.427 4.420 -0.153 0.000 0.252 28 P C -1.637 175.588 177.300 -0.126 0.000 1.727 28 P CA -0.802 62.153 63.100 -0.242 0.000 1.134 28 P CB -1.876 29.735 31.700 -0.148 0.000 1.876 29 V N 0.280 120.162 119.914 -0.053 0.000 2.649 29 V HA -0.124 4.127 4.120 0.186 -0.019 0.292 29 V C -0.836 175.206 176.094 -0.086 0.000 1.055 29 V CA -1.341 60.978 62.300 0.031 0.000 1.023 29 V CB 1.756 33.632 31.823 0.087 0.000 0.992 29 V HN -0.479 7.648 8.190 -0.072 0.019 0.480 30 L N 4.285 125.427 121.223 -0.135 0.000 1.957 30 L HA -0.307 3.996 4.340 -0.063 0.000 0.228 30 L C 0.612 177.418 176.870 -0.107 0.000 1.086 30 L CA 2.954 57.728 54.840 -0.111 0.000 0.796 30 L CB -0.070 41.903 42.059 -0.143 0.000 0.900 30 L HN -0.422 7.693 8.230 -0.165 0.016 0.439 31 R N -2.312 118.101 120.500 -0.146 0.000 2.596 31 R HA 0.058 4.353 4.340 -0.074 0.000 0.267 31 R C 1.353 177.596 176.300 -0.095 0.000 1.026 31 R CA -0.701 55.337 56.100 -0.103 0.000 1.087 31 R CB 1.189 31.425 30.300 -0.107 0.000 1.132 31 R HN -0.331 7.893 8.270 -0.212 -0.081 0.531 32 G N -0.933 107.830 108.800 -0.060 0.000 2.471 32 G HA2 -0.139 3.799 3.960 -0.036 0.000 0.219 32 G HA3 -0.139 3.804 3.960 -0.029 0.000 0.219 32 G C -0.011 174.862 174.900 -0.044 0.000 1.125 32 G CA 0.596 45.671 45.100 -0.041 0.000 0.775 32 G HN 0.586 8.846 8.290 -0.051 0.000 0.548 33 G N -1.648 107.116 108.800 -0.061 0.000 2.267 33 G HA2 -0.345 3.709 3.960 -0.074 0.000 0.257 33 G HA3 -0.345 3.585 3.960 -0.051 0.000 0.257 33 G C -0.197 174.684 174.900 -0.032 0.000 0.998 33 G CA -0.060 45.006 45.100 -0.057 0.000 0.620 33 G HN -0.035 8.171 8.290 -0.068 0.043 0.529 34 G N -0.659 108.127 108.800 -0.024 0.000 2.337 34 G HA2 -0.419 3.534 3.960 -0.011 0.000 0.290 34 G HA3 -0.419 3.531 3.960 -0.017 0.000 0.290 34 G C -0.989 173.906 174.900 -0.009 0.000 1.003 34 G CA 0.160 45.251 45.100 -0.015 0.000 0.825 34 G HN 0.092 8.255 8.290 -0.026 0.111 0.509 35 K N -1.844 118.552 120.400 -0.006 0.000 4.418 35 K HA -0.458 3.865 4.320 0.005 0.000 0.285 35 K C 0.030 176.628 176.600 -0.002 0.000 0.874 35 K CA 0.798 57.085 56.287 0.001 0.000 0.844 35 K CB -1.570 30.932 32.500 0.004 0.000 1.691 35 K HN -0.421 7.781 8.250 -0.008 0.043 0.433 36 G N 0.162 108.959 108.800 -0.005 0.000 2.273 36 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.162 36 G HA3 -0.363 3.594 3.960 -0.004 0.000 0.162 36 G C -0.704 174.189 174.900 -0.012 0.000 1.006 36 G CA -0.477 44.620 45.100 -0.006 0.000 0.704 36 G HN -0.070 8.216 8.290 -0.007 0.000 0.487 37 N N 1.530 120.219 118.700 -0.019 0.000 2.272 37 N HA -0.069 4.658 4.740 -0.022 0.000 0.195 37 N C -0.754 174.735 175.510 -0.036 0.000 1.048 37 N CA 1.298 54.332 53.050 -0.027 0.000 0.912 37 N CB 1.328 39.796 38.487 -0.032 0.000 1.096 37 N HN 0.671 8.947 8.380 -0.020 0.092 0.471 38 E N -3.537 116.631 120.200 -0.054 0.000 2.814 38 E HA -0.014 4.303 4.350 -0.055 0.000 0.198 38 E C -1.417 175.099 176.600 -0.140 0.000 1.037 38 E CA -0.624 55.732 56.400 -0.073 0.000 1.262 38 E CB -0.497 29.166 29.700 -0.063 0.000 1.010 38 E HN -0.432 7.892 8.360 -0.059 0.000 0.392 39 V N 1.908 121.730 119.914 -0.153 0.000 2.703 39 V HA -0.356 3.747 4.120 -0.247 -0.131 0.300 39 V C -0.820 174.900 176.094 -0.622 0.000 1.063 39 V CA 1.690 63.818 62.300 -0.287 0.000 1.240 39 V CB 0.093 31.814 31.823 -0.170 0.000 0.845 39 V HN 0.045 8.178 8.190 -0.095 0.000 0.476 40 L N 6.464 127.301 121.223 -0.643 0.000 2.751 40 L HA 0.056 3.945 4.340 -0.752 0.000 0.241 40 L C -0.681 175.475 176.870 -1.190 0.000 1.146 40 L CA -0.752 53.626 54.840 -0.771 0.000 0.879 40 L CB 2.423 44.301 42.059 -0.303 0.000 1.687 40 L HN -0.195 7.855 8.230 -0.428 -0.077 0.527 41 Y N -3.621 116.682 120.300 0.005 0.000 2.315 41 Y HA 0.090 4.679 4.550 -0.023 -0.052 0.324 41 Y C -1.358 174.561 175.900 0.031 0.000 1.062 41 Y CA -1.553 56.554 58.100 0.012 0.000 1.159 41 Y CB 2.133 40.623 38.460 0.050 0.000 1.145 41 Y HN 0.281 8.486 8.280 -0.125 0.000 0.442 42 D N 3.201 123.676 120.400 0.126 0.000 2.422 42 D HA -0.034 4.810 4.640 0.067 -0.164 0.263 42 D C 1.612 177.997 176.300 0.143 0.000 1.334 42 D CA -0.261 53.795 54.000 0.094 0.000 1.105 42 D CB -1.297 39.537 40.800 0.057 0.000 1.107 42 D HN -0.114 8.365 8.370 0.090 -0.055 0.522 43 S N 5.886 121.672 115.700 0.144 0.000 2.421 43 S HA -0.496 4.102 4.470 0.214 0.000 0.239 43 S C 0.896 175.558 174.600 0.103 0.000 1.054 43 S CA 3.611 61.890 58.200 0.131 0.000 1.035 43 S CB -0.837 62.392 63.200 0.048 0.000 0.840 43 S HN 0.324 8.699 8.310 0.125 0.010 0.475 44 A N -1.031 121.841 122.820 0.086 0.000 1.943 44 A HA 0.014 4.372 4.320 0.063 0.000 0.213 44 A C 1.140 178.803 177.584 0.131 0.000 1.181 44 A CA 2.215 54.301 52.037 0.082 0.000 0.653 44 A CB -0.421 18.611 19.000 0.053 0.000 0.833 44 A HN -0.248 7.916 8.150 0.076 0.031 0.451 45 A N -0.968 121.927 122.820 0.124 0.000 2.016 45 A HA -0.038 4.366 4.320 0.140 0.000 0.217 45 A C 2.246 179.947 177.584 0.194 0.000 1.162 45 A CA 2.521 54.639 52.037 0.134 0.000 0.662 45 A CB -0.630 18.416 19.000 0.077 0.000 0.812 45 A HN -0.531 7.603 8.150 0.102 0.078 0.450 46 V N -2.083 117.961 119.914 0.216 0.000 2.913 46 V HA -0.389 3.720 4.120 -0.019 0.000 0.260 46 V C 1.203 177.667 176.094 0.616 0.000 1.098 46 V CA 4.874 67.338 62.300 0.275 0.000 1.121 46 V CB 0.039 32.087 31.823 0.373 0.000 0.714 46 V HN 0.748 8.918 8.190 0.200 0.139 0.487 47 I N -3.834 117.074 120.570 0.564 0.000 2.499 47 I HA -0.203 4.567 4.170 0.999 0.000 0.243 47 I C 1.127 177.529 176.117 0.476 0.000 1.085 47 I CA 2.846 64.529 61.300 0.637 0.000 1.422 47 I CB -0.536 37.657 38.000 0.322 0.000 1.165 47 I HN -0.953 7.324 8.210 0.383 0.163 0.440 48 K N 1.522 122.109 120.400 0.312 0.000 2.189 48 K HA -0.438 3.982 4.320 0.167 0.000 0.207 48 K C 2.046 178.780 176.600 0.223 0.000 1.046 48 K CA 3.484 59.900 56.287 0.215 0.000 0.928 48 K CB -0.348 32.253 32.500 0.168 0.000 0.720 48 K HN -0.485 7.926 8.250 0.268 0.000 0.458 49 W N -2.473 118.860 121.300 0.054 0.000 2.576 49 W HA -0.202 4.611 4.660 -0.040 -0.177 0.275 49 W C 0.694 177.147 176.519 -0.109 0.000 1.241 49 W CA 2.142 59.469 57.345 -0.029 0.000 1.328 49 W CB 0.723 30.168 29.460 -0.025 0.000 1.092 49 W HN -0.611 7.840 8.180 0.507 0.033 0.586 50 Y N 0.803 121.104 120.300 0.001 0.000 2.365 50 Y HA -0.042 3.926 4.550 -1.496 -0.316 0.293 50 Y C 1.266 176.952 175.900 -0.356 0.000 1.119 50 Y CA 1.143 58.889 58.100 -0.590 0.000 1.203 50 Y CB 0.443 38.689 38.460 -0.357 0.000 1.026 50 Y HN -0.451 8.092 8.280 0.673 0.141 0.549 51 A N -0.011 122.790 122.820 -0.032 0.000 2.066 51 A HA -0.158 3.993 4.320 -0.281 0.000 0.218 51 A C 0.562 177.999 177.584 -0.245 0.000 1.157 51 A CA 2.309 54.273 52.037 -0.121 0.000 0.670 51 A CB -0.776 18.314 19.000 0.150 0.000 0.804 51 A HN 0.856 9.046 8.150 0.292 0.135 0.453 52 E N -2.764 117.272 120.200 -0.273 0.000 2.474 52 E HA -0.123 4.109 4.350 -0.196 0.000 0.195 52 E C 0.289 176.659 176.600 -0.384 0.000 1.039 52 E CA 0.185 56.427 56.400 -0.262 0.000 0.881 52 E CB 0.275 29.864 29.700 -0.184 0.000 0.970 52 E HN 0.037 8.105 8.360 -0.257 0.137 0.486 53 R N -5.216 114.935 120.500 -0.583 0.000 2.624 53 R HA 0.177 4.264 4.340 -0.422 0.000 0.176 53 R C -0.285 175.596 176.300 -0.699 0.000 0.956 53 R CA 1.288 57.032 56.100 -0.595 0.000 1.723 53 R CB 0.710 30.602 30.300 -0.681 0.000 1.693 53 R HN -0.629 7.053 8.270 -0.691 0.173 0.520 54 D N 3.068 122.867 120.400 -1.002 0.000 2.319 54 D HA 0.040 4.285 4.640 -0.658 0.000 0.230 54 D C 0.029 175.818 176.300 -0.851 0.000 1.094 54 D CA 1.485 54.910 54.000 -0.959 0.000 0.856 54 D CB -0.569 39.439 40.800 -1.319 0.000 0.915 54 D HN 0.124 7.691 8.370 -1.138 0.120 0.517 55 A N -2.144 120.251 122.820 -0.708 0.000 2.209 55 A HA -0.153 3.861 4.320 -0.509 0.000 0.212 55 A C 0.385 177.837 177.584 -0.219 0.000 1.158 55 A CA 1.972 53.739 52.037 -0.450 0.000 0.742 55 A CB -0.574 18.228 19.000 -0.329 0.000 0.790 55 A HN -0.003 7.650 8.150 -0.655 0.104 0.472 56 E N -1.442 118.636 120.200 -0.203 0.000 2.140 56 E HA -0.128 4.297 4.350 -0.072 -0.119 0.191 56 E C 1.838 178.431 176.600 -0.012 0.000 0.973 56 E CA 1.455 57.800 56.400 -0.091 0.000 0.829 56 E CB -0.024 29.616 29.700 -0.100 0.000 0.781 56 E HN -0.473 7.636 8.360 -0.287 0.079 0.466 57 I N 1.106 121.693 120.570 0.028 0.000 2.130 57 I HA -0.603 3.664 4.170 0.161 0.000 0.241 57 I C 1.653 177.854 176.117 0.140 0.000 1.023 57 I CA 4.243 65.641 61.300 0.164 0.000 1.293 57 I CB -0.130 38.098 38.000 0.381 0.000 1.001 57 I HN -0.737 7.445 8.210 -0.045 0.000 0.407 58 E N -2.826 117.469 120.200 0.158 0.000 2.396 58 E HA -0.377 4.059 4.350 0.144 0.000 0.200 58 E C 2.038 178.683 176.600 0.076 0.000 1.023 58 E CA 2.503 58.982 56.400 0.133 0.000 0.857 58 E CB -0.737 29.054 29.700 0.152 0.000 0.775 58 E HN 0.284 8.751 8.360 0.178 0.000 0.525 59 N N -0.062 118.669 118.700 0.052 0.000 2.453 59 N HA -0.192 4.564 4.740 0.027 0.000 0.183 59 N C 1.330 176.858 175.510 0.030 0.000 1.041 59 N CA 1.902 54.970 53.050 0.030 0.000 0.900 59 N CB -0.641 37.852 38.487 0.011 0.000 0.961 59 N HN 0.579 8.759 8.380 0.051 0.231 0.443 60 E N 0.590 120.814 120.200 0.040 0.000 2.065 60 E HA -0.479 3.886 4.350 0.026 0.000 0.201 60 E C 1.548 178.164 176.600 0.026 0.000 1.016 60 E CA 3.534 59.953 56.400 0.032 0.000 0.818 60 E CB -0.003 29.719 29.700 0.037 0.000 0.749 60 E HN 0.321 8.560 8.360 0.054 0.153 0.453 61 K N -3.034 117.384 120.400 0.030 0.000 2.442 61 K HA -0.171 4.280 4.320 0.020 -0.119 0.198 61 K C 2.375 178.987 176.600 0.020 0.000 1.044 61 K CA 2.274 58.576 56.287 0.024 0.000 0.948 61 K CB -0.521 31.997 32.500 0.030 0.000 0.762 61 K HN -0.453 7.820 8.250 0.039 0.000 0.472 62 L N 0.115 121.351 121.223 0.020 0.000 2.121 62 L HA -0.214 4.134 4.340 0.014 0.000 0.200 62 L C 0.797 177.673 176.870 0.011 0.000 1.077 62 L CA 2.722 57.571 54.840 0.015 0.000 0.766 62 L CB 0.475 42.542 42.059 0.014 0.000 0.931 62 L HN 0.190 8.201 8.230 0.024 0.233 0.452 63 R N -3.147 117.359 120.500 0.010 0.000 2.115 63 R HA -0.266 4.077 4.340 0.005 0.000 0.230 63 R C 2.861 179.165 176.300 0.007 0.000 1.111 63 R CA 2.560 58.664 56.100 0.007 0.000 0.976 63 R CB -0.458 29.846 30.300 0.006 0.000 0.870 63 R HN -0.210 8.067 8.270 0.012 0.000 0.445 64 R N 0.562 121.068 120.500 0.009 0.000 2.061 64 R HA -0.202 4.142 4.340 0.007 0.000 0.230 64 R C 1.650 177.955 176.300 0.007 0.000 1.140 64 R CA 2.868 58.973 56.100 0.008 0.000 0.940 64 R CB 0.076 30.382 30.300 0.010 0.000 0.839 64 R HN 0.106 8.363 8.270 0.012 0.020 0.429 65 E N -2.489 117.716 120.200 0.008 0.000 2.403 65 E HA -0.011 4.342 4.350 0.006 0.000 0.187 65 E C 0.614 177.218 176.600 0.006 0.000 1.073 65 E CA 0.529 56.934 56.400 0.007 0.000 0.888 65 E CB -0.872 28.833 29.700 0.009 0.000 1.035 65 E HN -0.526 7.840 8.360 0.010 0.000 0.471 66 V N 0.217 120.135 119.914 0.006 0.000 2.282 66 V HA -0.424 3.720 4.120 0.005 -0.021 0.249 66 V C 1.540 177.636 176.094 0.004 0.000 1.057 66 V CA 2.992 65.294 62.300 0.004 0.000 1.032 66 V CB 0.528 32.353 31.823 0.004 0.000 0.645 66 V HN -0.574 7.397 8.190 0.006 0.223 0.447 67 E N -1.047 119.155 120.200 0.003 0.000 2.051 67 E HA -0.145 4.207 4.350 0.002 0.000 0.189 67 E C 0.273 176.875 176.600 0.003 0.000 0.979 67 E CA -0.047 56.354 56.400 0.003 0.000 0.803 67 E CB -0.240 29.462 29.700 0.002 0.000 0.761 67 E HN 0.087 8.449 8.360 0.004 0.001 0.451 68 E N 0.000 120.202 120.200 0.004 0.000 0.000 68 E HA 0.000 4.352 4.350 0.004 0.000 0.000 68 E CA 0.000 56.402 56.400 0.004 0.000 0.000 68 E CB 0.000 29.703 29.700 0.005 0.000 0.000 68 E HN 0.000 8.362 8.360 0.004 0.000 0.000