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 2eo2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTQ TDKALYNRLV PLVNGVREFS EIQLSRLKKL GIHKTDPSTL DATA SEQUENCE TEEEVRKFAR LNIDPATITW Q 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.969 3.960 0.014 0.000 0.000 1 G C 0.000 174.906 174.900 0.010 0.000 0.000 1 G CA 0.000 45.107 45.100 0.011 0.000 0.000 2 S N 0.400 116.107 115.700 0.011 0.000 2.668 2 S HA 0.165 4.640 4.470 0.008 0.000 0.277 2 S C -0.864 173.742 174.600 0.011 0.000 1.170 2 S CA 0.185 58.390 58.200 0.010 0.000 0.994 2 S CB 1.640 64.845 63.200 0.009 0.000 1.051 2 S HN -0.095 8.223 8.310 0.014 0.000 0.484 3 S N 4.515 120.221 115.700 0.009 0.000 2.475 3 S HA 0.155 4.632 4.470 0.011 0.000 0.281 3 S C 0.032 174.637 174.600 0.009 0.000 1.198 3 S CA -0.039 58.167 58.200 0.010 0.000 1.063 3 S CB 0.272 63.477 63.200 0.009 0.000 0.972 3 S HN 0.149 8.464 8.310 0.008 0.000 0.486 4 G N 3.537 112.343 108.800 0.009 0.000 2.704 4 G HA2 0.001 3.966 3.960 0.008 0.000 0.118 4 G HA3 0.001 3.966 3.960 0.008 0.000 0.118 4 G C -1.557 173.349 174.900 0.009 0.000 1.197 4 G CA 0.134 45.239 45.100 0.008 0.000 1.152 4 G HN 0.066 8.362 8.290 0.011 0.000 0.571 5 S N 0.766 116.471 115.700 0.008 0.000 2.550 5 S HA -0.069 4.406 4.470 0.008 0.000 0.285 5 S C -0.078 174.528 174.600 0.010 0.000 1.326 5 S CA 0.414 58.619 58.200 0.008 0.000 1.037 5 S CB 0.831 64.036 63.200 0.008 0.000 0.838 5 S HN -0.181 8.134 8.310 0.008 0.000 0.519 6 S N 1.648 117.354 115.700 0.010 0.000 2.494 6 S HA 0.075 4.552 4.470 0.012 0.000 0.312 6 S C 0.824 175.430 174.600 0.010 0.000 1.121 6 S CA -0.357 57.849 58.200 0.011 0.000 1.068 6 S CB -0.143 63.063 63.200 0.011 0.000 1.141 6 S HN 0.005 8.320 8.310 0.009 0.000 0.527 7 G N 4.890 113.697 108.800 0.011 0.000 2.443 7 G HA2 -0.043 3.923 3.960 0.010 0.000 0.286 7 G HA3 -0.043 3.924 3.960 0.012 0.000 0.286 7 G C -0.366 174.540 174.900 0.010 0.000 1.393 7 G CA -0.371 44.735 45.100 0.011 0.000 1.080 7 G HN -0.196 8.101 8.290 0.012 0.000 0.566 8 S N -0.681 115.024 115.700 0.009 0.000 2.508 8 S HA -0.075 4.400 4.470 0.008 0.000 0.284 8 S C 0.344 174.949 174.600 0.008 0.000 1.192 8 S CA 0.146 58.350 58.200 0.008 0.000 1.070 8 S CB 0.987 64.191 63.200 0.006 0.000 1.004 8 S HN 0.061 8.376 8.310 0.009 0.000 0.493 9 T N 1.484 116.042 114.554 0.008 0.000 3.580 9 T HA -0.433 3.922 4.350 0.008 0.000 0.376 9 T C -0.607 174.097 174.700 0.008 0.000 0.765 9 T CA 1.413 63.517 62.100 0.007 0.000 1.870 9 T CB -0.680 68.190 68.868 0.004 0.000 1.788 9 T HN 0.390 8.635 8.240 0.008 0.000 0.692 10 Q N 0.500 120.306 119.800 0.010 0.000 2.566 10 Q HA -0.017 4.332 4.340 0.014 0.000 0.221 10 Q C -1.013 174.996 176.000 0.014 0.000 1.195 10 Q CA 0.255 56.066 55.803 0.014 0.000 0.967 10 Q CB -0.367 28.381 28.738 0.016 0.000 1.337 10 Q HN 0.036 8.296 8.270 0.011 0.017 0.553 11 T N 4.868 119.430 114.554 0.013 0.000 3.272 11 T HA 0.200 4.556 4.350 0.010 0.000 0.247 11 T C 0.475 175.183 174.700 0.013 0.000 0.990 11 T CA 1.693 63.799 62.100 0.010 0.000 1.213 11 T CB 1.702 70.572 68.868 0.004 0.000 1.124 11 T HN -0.335 7.911 8.240 0.011 0.000 0.401 12 D N 2.347 122.755 120.400 0.014 0.000 2.149 12 D HA -0.217 4.438 4.640 0.025 0.000 0.206 12 D C 1.633 177.971 176.300 0.063 0.000 0.967 12 D CA 2.928 56.944 54.000 0.026 0.000 0.848 12 D CB -0.665 40.140 40.800 0.009 0.000 0.998 12 D HN 0.335 8.709 8.370 0.007 0.000 0.474 13 K N 0.496 120.921 120.400 0.041 0.000 2.032 13 K HA -0.516 3.841 4.320 0.063 0.000 0.218 13 K C 1.732 178.406 176.600 0.123 0.000 1.054 13 K CA 3.484 59.812 56.287 0.069 0.000 0.941 13 K CB -0.309 32.213 32.500 0.036 0.000 0.720 13 K HN 0.199 8.459 8.250 0.017 0.000 0.449 14 A N -3.946 118.920 122.820 0.078 0.000 1.873 14 A HA -0.221 4.140 4.320 0.068 0.000 0.218 14 A C 2.359 179.993 177.584 0.084 0.000 1.193 14 A CA 2.801 54.879 52.037 0.069 0.000 0.629 14 A CB -1.074 17.951 19.000 0.040 0.000 0.826 14 A HN -0.062 8.120 8.150 0.054 0.000 0.447 15 L N -2.476 118.794 121.223 0.079 0.000 1.989 15 L HA -0.495 3.867 4.340 0.036 0.000 0.211 15 L C 1.971 178.921 176.870 0.132 0.000 1.071 15 L CA 2.791 57.672 54.840 0.068 0.000 0.749 15 L CB -0.515 41.563 42.059 0.031 0.000 0.890 15 L HN -0.809 7.460 8.230 0.065 0.000 0.431 16 Y N -1.774 118.559 120.300 0.055 0.000 2.096 16 Y HA -0.615 4.048 4.550 0.188 0.000 0.276 16 Y C 1.573 177.538 175.900 0.108 0.000 1.209 16 Y CA 3.622 61.796 58.100 0.123 0.000 1.137 16 Y CB -0.369 38.163 38.460 0.121 0.000 0.956 16 Y HN 0.556 9.009 8.280 0.289 0.000 0.506 17 N N -2.116 116.653 118.700 0.114 0.000 2.025 17 N HA -0.378 4.342 4.740 -0.033 0.000 0.194 17 N C 2.197 177.697 175.510 -0.016 0.000 1.044 17 N CA 2.966 56.025 53.050 0.016 0.000 0.851 17 N CB -0.889 37.626 38.487 0.046 0.000 1.036 17 N HN -0.596 7.897 8.380 0.193 0.003 0.422 18 R N -0.933 119.573 120.500 0.010 0.000 2.112 18 R HA -0.314 4.025 4.340 -0.002 0.000 0.242 18 R C 2.233 178.532 176.300 -0.001 0.000 1.137 18 R CA 2.423 58.524 56.100 0.001 0.000 0.944 18 R CB -0.285 30.017 30.300 0.002 0.000 0.857 18 R HN -0.669 7.620 8.270 0.031 0.000 0.435 19 L N -3.081 118.149 121.223 0.011 0.000 1.971 19 L HA -0.307 4.064 4.340 0.052 0.000 0.215 19 L C 0.592 177.500 176.870 0.064 0.000 1.072 19 L CA 2.465 57.344 54.840 0.064 0.000 0.758 19 L CB 0.668 42.822 42.059 0.157 0.000 0.889 19 L HN -0.261 7.978 8.230 0.016 0.000 0.433 20 V N -4.820 115.065 119.914 -0.048 0.000 2.217 20 V HA 0.308 4.404 4.120 -0.040 0.000 0.264 20 V C -2.192 173.825 176.094 -0.130 0.000 1.107 20 V CA -4.283 57.943 62.300 -0.124 0.000 0.913 20 V CB -1.434 30.178 31.823 -0.351 0.000 1.153 20 V HN -0.327 7.788 8.190 -0.125 0.000 0.469 21 P HA 0.059 4.518 4.420 -0.047 -0.067 0.275 21 P C -1.536 175.729 177.300 -0.058 0.000 1.270 21 P CA -0.773 62.297 63.100 -0.050 0.000 0.791 21 P CB 1.022 32.706 31.700 -0.026 0.000 1.089 22 L N -0.077 121.121 121.223 -0.042 0.000 2.401 22 L HA 0.421 4.730 4.340 -0.051 0.000 0.263 22 L C -0.121 176.732 176.870 -0.028 0.000 1.004 22 L CA -0.562 54.254 54.840 -0.040 0.000 0.881 22 L CB 0.550 42.587 42.059 -0.037 0.000 1.219 22 L HN -0.042 8.168 8.230 -0.032 0.000 0.441 23 V N 0.774 120.672 119.914 -0.027 0.000 3.371 23 V HA 0.207 4.318 4.120 -0.016 0.000 0.246 23 V C 0.848 176.931 176.094 -0.019 0.000 1.303 23 V CA 0.414 62.703 62.300 -0.019 0.000 1.156 23 V CB 0.965 32.779 31.823 -0.015 0.000 0.929 23 V HN 0.138 8.309 8.190 -0.032 0.000 0.459 24 N N 1.564 120.250 118.700 -0.023 0.000 2.314 24 N HA 0.118 4.848 4.740 -0.017 0.000 0.200 24 N C 0.253 175.749 175.510 -0.023 0.000 1.135 24 N CA 0.183 53.221 53.050 -0.021 0.000 0.835 24 N CB 0.082 38.556 38.487 -0.023 0.000 0.989 24 N HN -0.042 8.321 8.380 -0.028 0.000 0.478 25 G N -1.722 107.063 108.800 -0.025 0.000 2.155 25 G HA2 -0.306 3.640 3.960 -0.023 0.000 0.257 25 G HA3 -0.306 3.641 3.960 -0.020 0.000 0.257 25 G C -1.298 173.584 174.900 -0.031 0.000 0.983 25 G CA 0.277 45.363 45.100 -0.024 0.000 0.676 25 G HN -0.166 8.016 8.290 -0.025 0.093 0.528 26 V N -1.420 118.470 119.914 -0.041 0.000 2.653 26 V HA 0.097 4.187 4.120 -0.051 0.000 0.298 26 V C -1.916 174.132 176.094 -0.077 0.000 1.097 26 V CA -1.365 60.903 62.300 -0.053 0.000 0.908 26 V CB 1.839 33.634 31.823 -0.046 0.000 1.024 26 V HN -0.598 7.513 8.190 -0.041 0.055 0.435 27 R N 8.907 129.346 120.500 -0.101 0.000 2.351 27 R HA 0.022 4.275 4.340 -0.145 0.000 0.318 27 R C -0.859 175.309 176.300 -0.220 0.000 1.055 27 R CA 0.274 56.278 56.100 -0.159 0.000 0.968 27 R CB 0.127 30.322 30.300 -0.175 0.000 0.974 27 R HN 0.122 8.340 8.270 -0.087 0.000 0.439 28 E N 1.590 121.655 120.200 -0.226 0.000 2.304 28 E HA 0.211 4.350 4.350 -0.352 0.000 0.277 28 E C -0.627 175.861 176.600 -0.186 0.000 0.898 28 E CA -0.991 55.266 56.400 -0.239 0.000 0.764 28 E CB 3.309 32.941 29.700 -0.113 0.000 1.216 28 E HN 0.091 8.344 8.360 -0.179 0.000 0.419 29 F N 2.551 122.449 119.950 -0.087 0.000 2.579 29 F HA 0.037 4.692 4.527 -0.102 -0.190 0.311 29 F C 0.924 176.685 175.800 -0.065 0.000 1.272 29 F CA 1.104 59.044 58.000 -0.100 0.000 1.335 29 F CB 0.517 39.427 39.000 -0.151 0.000 1.191 29 F HN -0.193 7.859 8.300 -0.414 0.000 0.575 30 S N -1.810 114.005 115.700 0.191 0.000 2.634 30 S HA 0.371 4.881 4.470 0.066 0.000 0.296 30 S C -0.204 174.423 174.600 0.044 0.000 1.104 30 S CA -1.452 56.800 58.200 0.086 0.000 0.920 30 S CB 2.460 65.704 63.200 0.073 0.000 1.111 30 S HN -0.308 8.268 8.310 0.228 -0.129 0.493 31 E N 1.971 122.185 120.200 0.023 0.000 2.273 31 E HA -0.308 4.038 4.350 -0.008 0.000 0.198 31 E C 1.377 177.974 176.600 -0.004 0.000 1.002 31 E CA 2.904 59.305 56.400 0.002 0.000 0.828 31 E CB -0.315 29.386 29.700 0.001 0.000 0.747 31 E HN 0.685 9.059 8.360 0.024 0.000 0.491 32 I N 0.005 120.583 120.570 0.013 0.000 2.270 32 I HA -0.240 3.934 4.170 0.008 0.000 0.239 32 I C 2.332 178.459 176.117 0.017 0.000 1.080 32 I CA 2.500 63.810 61.300 0.018 0.000 1.383 32 I CB -0.377 37.645 38.000 0.036 0.000 1.097 32 I HN -0.381 7.783 8.210 0.026 0.062 0.420 33 Q N -0.745 119.073 119.800 0.030 0.000 2.061 33 Q HA -0.437 4.010 4.340 0.178 0.000 0.204 33 Q C 2.210 178.066 176.000 -0.239 0.000 0.984 33 Q CA 3.465 59.256 55.803 -0.020 0.000 0.846 33 Q CB -0.301 28.387 28.738 -0.084 0.000 0.902 33 Q HN -0.049 8.254 8.270 0.055 0.000 0.421 34 L N -1.257 119.823 121.223 -0.240 0.000 1.944 34 L HA -0.463 3.638 4.340 -0.398 0.000 0.218 34 L C 2.049 178.818 176.870 -0.168 0.000 1.075 34 L CA 3.548 58.238 54.840 -0.250 0.000 0.767 34 L CB -0.562 41.414 42.059 -0.138 0.000 0.890 34 L HN 0.344 8.489 8.230 -0.143 0.000 0.434 35 S N -3.045 112.596 115.700 -0.098 0.000 2.434 35 S HA -0.424 4.002 4.470 -0.074 0.000 0.243 35 S C 2.107 176.674 174.600 -0.056 0.000 1.045 35 S CA 2.942 61.102 58.200 -0.067 0.000 1.019 35 S CB -0.275 62.903 63.200 -0.037 0.000 0.811 35 S HN -0.386 7.877 8.310 -0.079 0.000 0.485 36 R N -0.722 119.747 120.500 -0.051 0.000 2.090 36 R HA -0.150 4.188 4.340 -0.004 0.000 0.219 36 R C 2.180 178.459 176.300 -0.034 0.000 1.100 36 R CA 2.396 58.491 56.100 -0.009 0.000 0.991 36 R CB 0.143 30.485 30.300 0.070 0.000 0.893 36 R HN -0.614 7.447 8.270 -0.066 0.169 0.443 37 L N -0.002 121.141 121.223 -0.134 0.000 2.046 37 L HA -0.408 3.870 4.340 -0.103 0.000 0.208 37 L C 1.725 178.529 176.870 -0.111 0.000 1.077 37 L CA 3.234 57.967 54.840 -0.180 0.000 0.747 37 L CB -0.255 41.558 42.059 -0.409 0.000 0.896 37 L HN 0.216 8.233 8.230 -0.199 0.093 0.432 38 K N -1.802 118.520 120.400 -0.130 0.000 2.034 38 K HA -0.431 3.814 4.320 -0.125 0.000 0.214 38 K C 2.118 178.703 176.600 -0.024 0.000 1.051 38 K CA 3.238 59.464 56.287 -0.102 0.000 0.931 38 K CB -0.614 31.811 32.500 -0.126 0.000 0.715 38 K HN -0.015 8.139 8.250 -0.159 0.000 0.446 39 K N -1.907 118.480 120.400 -0.022 0.000 2.107 39 K HA -0.302 4.021 4.320 0.005 0.000 0.211 39 K C 2.165 178.773 176.600 0.013 0.000 1.049 39 K CA 2.643 58.931 56.287 0.000 0.000 0.927 39 K CB -0.505 31.995 32.500 -0.000 0.000 0.714 39 K HN -0.541 7.687 8.250 -0.036 0.000 0.452 40 L N -5.741 115.488 121.223 0.011 0.000 2.141 40 L HA -0.197 4.155 4.340 0.020 0.000 0.209 40 L C 0.663 177.552 176.870 0.032 0.000 1.094 40 L CA 0.828 55.680 54.840 0.020 0.000 0.763 40 L CB 0.587 42.660 42.059 0.023 0.000 0.908 40 L HN -0.466 7.666 8.230 -0.000 0.099 0.437 41 G N -4.247 104.582 108.800 0.048 0.000 2.143 41 G HA2 -0.228 3.869 3.960 0.152 0.000 0.175 41 G HA3 -0.228 3.773 3.960 0.068 0.000 0.175 41 G C -0.454 174.525 174.900 0.132 0.000 1.004 41 G CA -0.609 44.550 45.100 0.099 0.000 0.671 41 G HN -0.351 7.815 8.290 0.030 0.143 0.512 42 I N 1.275 121.892 120.570 0.078 0.000 2.256 42 I HA -0.048 4.171 4.170 0.082 0.000 0.294 42 I C -0.332 175.827 176.117 0.069 0.000 1.127 42 I CA -0.574 60.763 61.300 0.060 0.000 1.247 42 I CB -0.919 37.073 38.000 -0.013 0.000 1.460 42 I HN -0.807 7.420 8.210 0.029 0.000 0.511 43 H N 9.560 128.617 119.070 -0.020 0.000 3.268 43 H HA 0.000 4.543 4.556 -0.022 0.000 0.213 43 H C -1.350 173.980 175.328 0.004 0.000 1.858 43 H CA 0.144 56.184 56.048 -0.013 0.000 1.386 43 H CB -2.104 27.654 29.762 -0.006 0.000 1.734 43 H HN 0.366 8.822 8.280 0.294 0.000 0.612 44 K N 1.392 121.824 120.400 0.052 0.000 2.375 44 K HA 0.364 4.739 4.320 0.091 0.000 0.249 44 K C -0.728 175.944 176.600 0.120 0.000 0.942 44 K CA -0.673 55.668 56.287 0.089 0.000 0.806 44 K CB 2.505 35.075 32.500 0.118 0.000 1.227 44 K HN -0.133 8.044 8.250 -0.013 0.065 0.430 45 T N 1.313 115.952 114.554 0.142 0.000 3.085 45 T HA 0.089 4.591 4.350 0.255 0.000 0.241 45 T C -0.767 174.011 174.700 0.130 0.000 0.988 45 T CA 1.664 63.869 62.100 0.175 0.000 1.117 45 T CB 1.199 70.109 68.868 0.070 0.000 0.978 45 T HN 0.264 8.567 8.240 0.105 0.000 0.454 46 D N 1.727 122.141 120.400 0.024 0.000 2.302 46 D HA 0.401 4.907 4.640 -0.222 0.000 0.248 46 D C -0.626 175.604 176.300 -0.118 0.000 1.094 46 D CA -1.282 52.654 54.000 -0.107 0.000 0.897 46 D CB 1.957 42.725 40.800 -0.053 0.000 1.200 46 D HN -0.141 8.259 8.370 0.050 0.000 0.429 47 P HA 0.085 4.547 4.420 0.069 0.000 0.234 47 P C -0.433 176.927 177.300 0.100 0.000 1.167 47 P CA 0.880 63.928 63.100 -0.087 0.000 0.763 47 P CB 0.533 32.091 31.700 -0.236 0.000 0.835 48 S N -1.869 113.845 115.700 0.023 0.000 2.345 48 S HA -0.221 4.275 4.470 0.044 0.000 0.219 48 S C 1.219 175.842 174.600 0.038 0.000 1.031 48 S CA 2.891 61.110 58.200 0.031 0.000 0.984 48 S CB -0.454 62.750 63.200 0.007 0.000 0.874 48 S HN 0.132 8.349 8.310 -0.028 0.076 0.451 49 T N -0.974 113.606 114.554 0.043 0.000 2.803 49 T HA -0.213 4.156 4.350 0.031 0.000 0.269 49 T C 1.250 175.983 174.700 0.055 0.000 1.052 49 T CA 1.641 63.769 62.100 0.046 0.000 1.136 49 T CB 0.116 69.016 68.868 0.054 0.000 0.864 49 T HN -0.615 7.647 8.240 0.037 0.000 0.467 50 L N 0.888 122.165 121.223 0.090 0.000 2.529 50 L HA -0.164 4.225 4.340 0.082 0.000 0.287 50 L C 0.309 177.181 176.870 0.002 0.000 1.241 50 L CA 1.103 55.992 54.840 0.082 0.000 0.857 50 L CB -0.286 41.880 42.059 0.178 0.000 1.113 50 L HN -0.561 7.716 8.230 0.118 0.024 0.504 51 T N -0.017 114.528 114.554 -0.016 0.000 2.908 51 T HA 0.215 4.535 4.350 -0.049 0.000 0.290 51 T C 1.062 175.722 174.700 -0.065 0.000 1.034 51 T CA -2.537 59.539 62.100 -0.039 0.000 1.010 51 T CB 1.840 70.700 68.868 -0.014 0.000 1.068 51 T HN -0.230 8.013 8.240 0.004 0.000 0.481 52 E N 5.697 125.853 120.200 -0.073 0.000 2.200 52 E HA -0.503 3.779 4.350 -0.113 0.000 0.211 52 E C 1.393 177.967 176.600 -0.044 0.000 1.048 52 E CA 4.235 60.591 56.400 -0.073 0.000 0.851 52 E CB -0.162 29.509 29.700 -0.048 0.000 0.747 52 E HN 0.617 8.939 8.360 -0.063 0.000 0.462 53 E N -1.278 118.908 120.200 -0.024 0.000 2.058 53 E HA -0.326 4.021 4.350 -0.005 0.000 0.194 53 E C 2.532 179.137 176.600 0.007 0.000 0.997 53 E CA 2.970 59.366 56.400 -0.006 0.000 0.801 53 E CB -0.236 29.463 29.700 -0.001 0.000 0.746 53 E HN -0.341 7.993 8.360 -0.024 0.012 0.450 54 E N -1.038 119.168 120.200 0.009 0.000 2.072 54 E HA -0.216 4.162 4.350 0.046 0.000 0.190 54 E C 2.576 179.222 176.600 0.077 0.000 0.982 54 E CA 2.552 58.976 56.400 0.040 0.000 0.803 54 E CB -0.175 29.549 29.700 0.040 0.000 0.755 54 E HN -0.019 8.246 8.360 -0.003 0.093 0.453 55 V N 0.235 120.154 119.914 0.008 0.000 2.233 55 V HA -0.505 3.708 4.120 0.155 0.000 0.247 55 V C 2.081 178.224 176.094 0.082 0.000 1.050 55 V CA 4.329 66.627 62.300 -0.003 0.000 1.010 55 V CB -0.719 30.912 31.823 -0.320 0.000 0.637 55 V HN 0.528 8.575 8.190 -0.049 0.114 0.444 56 R N -2.243 118.268 120.500 0.018 0.000 2.127 56 R HA -0.374 3.974 4.340 0.013 0.000 0.238 56 R C 2.285 178.603 176.300 0.031 0.000 1.134 56 R CA 3.384 59.494 56.100 0.017 0.000 0.975 56 R CB -0.819 29.480 30.300 -0.001 0.000 0.865 56 R HN 0.159 8.420 8.270 -0.016 0.000 0.447 57 K N -0.040 120.394 120.400 0.058 0.000 2.007 57 K HA -0.273 4.065 4.320 0.030 0.000 0.206 57 K C 2.210 178.873 176.600 0.105 0.000 1.047 57 K CA 3.144 59.468 56.287 0.063 0.000 0.937 57 K CB -0.141 32.398 32.500 0.065 0.000 0.718 57 K HN -0.850 7.321 8.250 0.059 0.115 0.438 58 F N -0.633 119.320 119.950 0.005 0.000 2.250 58 F HA -0.370 4.139 4.527 -0.030 0.000 0.301 58 F C 0.981 176.793 175.800 0.020 0.000 1.077 58 F CA 2.232 60.234 58.000 0.004 0.000 1.348 58 F CB -0.149 38.872 39.000 0.035 0.000 1.040 58 F HN 0.168 8.637 8.300 0.281 0.000 0.509 59 A N -1.817 120.924 122.820 -0.131 0.000 1.903 59 A HA -0.128 3.931 4.320 -0.435 0.000 0.213 59 A C 2.360 179.841 177.584 -0.172 0.000 1.185 59 A CA 1.854 53.755 52.037 -0.227 0.000 0.628 59 A CB -0.225 18.733 19.000 -0.069 0.000 0.830 59 A HN -0.045 8.018 8.150 0.052 0.119 0.446 60 R N -0.698 119.745 120.500 -0.095 0.000 2.115 60 R HA -0.339 3.943 4.340 -0.096 0.000 0.239 60 R C 2.302 178.537 176.300 -0.108 0.000 1.133 60 R CA 3.064 59.111 56.100 -0.087 0.000 0.935 60 R CB -0.065 30.205 30.300 -0.050 0.000 0.853 60 R HN -0.187 7.874 8.270 -0.052 0.178 0.433 61 L N -5.815 115.353 121.223 -0.093 0.000 2.189 61 L HA -0.224 4.074 4.340 -0.071 0.000 0.214 61 L C 0.061 176.856 176.870 -0.124 0.000 1.097 61 L CA 2.415 57.203 54.840 -0.086 0.000 0.764 61 L CB -0.214 41.818 42.059 -0.046 0.000 0.900 61 L HN -0.537 7.652 8.230 -0.068 0.000 0.436 62 N N -0.998 117.591 118.700 -0.184 0.000 2.485 62 N HA 0.084 4.734 4.740 -0.151 0.000 0.243 62 N C -1.492 173.919 175.510 -0.165 0.000 0.987 62 N CA -0.332 52.603 53.050 -0.191 0.000 0.940 62 N CB 0.805 39.120 38.487 -0.287 0.000 1.122 62 N HN -0.460 7.629 8.380 -0.217 0.162 0.509 63 I N 4.557 125.042 120.570 -0.142 0.000 2.382 63 I HA 0.167 4.249 4.170 -0.147 0.000 0.285 63 I C -0.883 175.163 176.117 -0.120 0.000 1.007 63 I CA -0.892 60.319 61.300 -0.148 0.000 1.142 63 I CB 1.322 39.208 38.000 -0.190 0.000 1.289 63 I HN 0.124 8.257 8.210 -0.129 0.000 0.453 64 D N 9.517 129.857 120.400 -0.101 0.000 2.302 64 D HA 0.274 4.875 4.640 -0.066 0.000 0.248 64 D C -0.899 175.364 176.300 -0.062 0.000 1.094 64 D CA -2.257 51.700 54.000 -0.072 0.000 0.897 64 D CB 0.740 41.506 40.800 -0.056 0.000 1.200 64 D HN 0.257 8.564 8.370 -0.104 0.000 0.429 65 P HA -0.081 4.326 4.420 -0.022 0.000 0.219 65 P C 0.340 177.638 177.300 -0.004 0.000 1.150 65 P CA 1.487 64.575 63.100 -0.020 0.000 0.814 65 P CB 0.339 32.034 31.700 -0.009 0.000 0.787 66 A N -1.844 120.971 122.820 -0.008 0.000 1.902 66 A HA -0.119 4.206 4.320 0.009 0.000 0.217 66 A C 0.646 178.232 177.584 0.004 0.000 1.181 66 A CA 2.252 54.289 52.037 0.001 0.000 0.623 66 A CB -0.613 18.385 19.000 -0.003 0.000 0.818 66 A HN 0.030 8.152 8.150 -0.016 0.019 0.443 67 T N -4.037 110.511 114.554 -0.010 0.000 3.390 67 T HA 0.078 4.432 4.350 0.008 0.000 0.315 67 T C -1.323 173.360 174.700 -0.028 0.000 1.799 67 T CA -1.351 60.743 62.100 -0.009 0.000 1.553 67 T CB -0.699 68.160 68.868 -0.015 0.000 1.002 67 T HN -0.403 7.824 8.240 -0.022 0.000 0.715 68 I N 4.622 125.186 120.570 -0.010 0.000 2.329 68 I HA -0.038 4.041 4.170 -0.151 0.000 0.295 68 I C -0.243 175.866 176.117 -0.013 0.000 1.109 68 I CA 0.029 61.294 61.300 -0.059 0.000 1.297 68 I CB -0.358 37.653 38.000 0.018 0.000 1.433 68 I HN -0.202 8.022 8.210 0.023 0.000 0.509 69 T N 8.360 122.853 114.554 -0.101 0.000 2.772 69 T HA 0.198 4.630 4.350 0.136 0.000 0.288 69 T C -0.998 173.661 174.700 -0.068 0.000 0.994 69 T CA -1.299 60.802 62.100 0.001 0.000 0.951 69 T CB 0.712 69.581 68.868 0.002 0.000 0.933 69 T HN -0.010 8.131 8.240 -0.166 0.000 0.447 70 W N 8.491 129.788 121.300 -0.005 0.000 2.318 70 W HA 0.103 4.760 4.660 -0.005 0.000 0.362 70 W C -0.264 176.253 176.519 -0.003 0.000 0.978 70 W CA -1.100 56.242 57.345 -0.004 0.000 1.509 70 W CB -0.750 28.707 29.460 -0.004 0.000 1.437 70 W HN 0.390 8.879 8.180 0.515 0.000 0.361 71 Q N 0.000 119.875 119.800 0.125 0.000 0.000 71 Q HA 0.000 4.380 4.340 0.067 0.000 0.000 71 Q CA 0.000 55.854 55.803 0.085 0.000 0.000 71 Q CB 0.000 28.764 28.738 0.043 0.000 0.000 71 Q HN 0.000 8.296 8.270 0.043 0.000 0.000