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 1y76_10_A DATA FIRST_RESID 4 DATA SEQUENCE NPAAEKMQVL QVLDRLRGKL QEKGDTTQNE KLSAFYETLK SPLFNQILTL DATA SEQUENCE QQSIKQLKGQ LS 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 4 N HA 0.000 4.744 4.740 0.007 0.000 0.220 4 N C 0.000 175.515 175.510 0.009 0.000 1.280 4 N CA 0.000 53.054 53.050 0.007 0.000 0.885 4 N CB 0.000 38.490 38.487 0.004 0.000 1.341 5 P HA -0.083 4.348 4.420 0.018 0.000 0.220 5 P C 0.383 177.691 177.300 0.012 0.000 1.148 5 P CA 1.844 64.953 63.100 0.015 0.000 0.803 5 P CB 0.258 31.968 31.700 0.017 0.000 0.782 6 A N -1.691 121.133 122.820 0.006 0.000 1.930 6 A HA -0.366 3.953 4.320 -0.002 0.000 0.217 6 A C 1.385 178.967 177.584 -0.004 0.000 1.175 6 A CA 2.512 54.549 52.037 -0.001 0.000 0.627 6 A CB -1.110 17.888 19.000 -0.003 0.000 0.815 6 A HN 0.437 8.563 8.150 0.006 0.027 0.443 7 A N -2.155 120.665 122.820 0.000 0.000 1.933 7 A HA -0.286 4.032 4.320 -0.003 0.000 0.218 7 A C 2.190 179.774 177.584 0.001 0.000 1.175 7 A CA 3.154 55.191 52.037 -0.000 0.000 0.628 7 A CB -0.864 18.138 19.000 0.003 0.000 0.814 7 A HN -0.354 7.783 8.150 0.003 0.014 0.444 8 E N -1.700 118.503 120.200 0.006 0.000 2.028 8 E HA -0.326 4.032 4.350 0.014 0.000 0.191 8 E C 2.321 178.922 176.600 0.001 0.000 0.988 8 E CA 3.215 59.622 56.400 0.012 0.000 0.799 8 E CB -0.456 29.259 29.700 0.025 0.000 0.755 8 E HN -0.551 7.702 8.360 0.009 0.112 0.447 9 K N 0.116 120.511 120.400 -0.008 0.000 2.074 9 K HA -0.334 3.955 4.320 -0.050 0.000 0.209 9 K C 2.604 179.164 176.600 -0.068 0.000 1.048 9 K CA 3.238 59.500 56.287 -0.043 0.000 0.926 9 K CB -0.164 32.312 32.500 -0.041 0.000 0.713 9 K HN -0.691 7.560 8.250 0.001 0.000 0.444 10 M N -2.260 117.314 119.600 -0.044 0.000 2.117 10 M HA -0.326 4.118 4.480 -0.060 0.000 0.262 10 M C 2.362 178.647 176.300 -0.026 0.000 1.065 10 M CA 3.256 58.532 55.300 -0.041 0.000 1.114 10 M CB -0.697 31.889 32.600 -0.024 0.000 1.361 10 M HN -0.263 8.004 8.290 -0.030 0.005 0.408 11 Q N -0.195 119.597 119.800 -0.013 0.000 2.167 11 Q HA -0.214 4.129 4.340 0.004 0.000 0.202 11 Q C 2.490 178.491 176.000 0.001 0.000 0.970 11 Q CA 2.765 58.568 55.803 0.000 0.000 0.855 11 Q CB -0.824 27.919 28.738 0.008 0.000 0.911 11 Q HN -0.418 7.767 8.270 -0.012 0.077 0.438 12 V N 1.513 121.416 119.914 -0.019 0.000 2.237 12 V HA -0.486 3.640 4.120 0.011 0.000 0.245 12 V C 1.876 177.939 176.094 -0.052 0.000 1.046 12 V CA 4.003 66.282 62.300 -0.035 0.000 1.007 12 V CB -0.603 31.168 31.823 -0.086 0.000 0.638 12 V HN 0.338 8.283 8.190 -0.026 0.230 0.445 13 L N -2.196 118.973 121.223 -0.090 0.000 2.042 13 L HA -0.503 3.855 4.340 0.031 0.000 0.210 13 L C 2.617 179.589 176.870 0.169 0.000 1.076 13 L CA 3.294 58.136 54.840 0.004 0.000 0.749 13 L CB -1.332 40.623 42.059 -0.173 0.000 0.893 13 L HN 0.188 8.344 8.230 -0.123 0.000 0.432 14 Q N -1.917 117.928 119.800 0.074 0.000 2.224 14 Q HA -0.234 4.154 4.340 0.079 0.000 0.203 14 Q C 2.982 179.006 176.000 0.039 0.000 0.970 14 Q CA 2.803 58.642 55.803 0.060 0.000 0.865 14 Q CB -0.485 28.272 28.738 0.031 0.000 0.922 14 Q HN -0.475 7.807 8.270 0.028 0.005 0.445 15 V N 1.439 121.375 119.914 0.037 0.000 2.453 15 V HA -0.371 3.765 4.120 0.027 0.000 0.247 15 V C 1.823 177.942 176.094 0.042 0.000 1.048 15 V CA 3.521 65.842 62.300 0.036 0.000 1.049 15 V CB -0.295 31.553 31.823 0.042 0.000 0.672 15 V HN 0.104 8.065 8.190 0.033 0.248 0.457 16 L N 0.037 121.295 121.223 0.058 0.000 2.017 16 L HA -0.486 3.899 4.340 0.074 0.000 0.208 16 L C 2.085 178.944 176.870 -0.018 0.000 1.073 16 L CA 3.975 58.850 54.840 0.059 0.000 0.745 16 L CB -0.785 41.345 42.059 0.118 0.000 0.894 16 L HN 0.525 8.601 8.230 0.068 0.195 0.432 17 D N -2.359 118.005 120.400 -0.061 0.000 2.144 17 D HA -0.234 4.287 4.640 -0.199 0.000 0.200 17 D C 2.322 178.582 176.300 -0.066 0.000 0.978 17 D CA 3.807 57.727 54.000 -0.134 0.000 0.833 17 D CB 0.074 40.779 40.800 -0.158 0.000 0.961 17 D HN -0.416 7.955 8.370 0.001 0.000 0.470 18 R N -0.271 120.212 120.500 -0.028 0.000 2.062 18 R HA -0.233 4.094 4.340 -0.022 0.000 0.231 18 R C 2.417 178.712 176.300 -0.010 0.000 1.136 18 R CA 3.285 59.376 56.100 -0.015 0.000 0.948 18 R CB 0.145 30.445 30.300 -0.001 0.000 0.845 18 R HN -0.579 7.684 8.270 -0.013 0.000 0.430 19 L N -1.194 120.031 121.223 0.002 0.000 1.971 19 L HA -0.465 3.881 4.340 0.009 0.000 0.215 19 L C 1.971 178.841 176.870 -0.000 0.000 1.072 19 L CA 3.331 58.177 54.840 0.009 0.000 0.758 19 L CB -0.477 41.599 42.059 0.028 0.000 0.889 19 L HN 0.543 8.665 8.230 0.009 0.114 0.433 20 R N -1.419 119.077 120.500 -0.008 0.000 2.105 20 R HA -0.340 3.996 4.340 -0.007 0.000 0.239 20 R C 2.218 178.503 176.300 -0.025 0.000 1.135 20 R CA 3.136 59.226 56.100 -0.017 0.000 0.967 20 R CB -1.257 29.023 30.300 -0.033 0.000 0.861 20 R HN -0.297 7.969 8.270 -0.007 0.000 0.442 21 G N -0.346 108.435 108.800 -0.032 0.000 2.440 21 G HA2 -0.359 3.580 3.960 -0.035 0.000 0.218 21 G HA3 -0.359 3.582 3.960 -0.032 0.000 0.218 21 G C 1.409 176.298 174.900 -0.019 0.000 1.154 21 G CA 1.934 47.016 45.100 -0.030 0.000 0.767 21 G HN -0.143 8.031 8.290 -0.035 0.094 0.552 22 K N 2.172 122.564 120.400 -0.012 0.000 2.057 22 K HA -0.319 3.996 4.320 -0.008 0.000 0.207 22 K C 2.488 179.084 176.600 -0.007 0.000 1.049 22 K CA 2.985 59.268 56.287 -0.007 0.000 0.931 22 K CB -0.098 32.401 32.500 -0.003 0.000 0.714 22 K HN -0.362 7.797 8.250 -0.012 0.084 0.440 23 L N -1.679 119.541 121.223 -0.006 0.000 1.994 23 L HA -0.402 3.937 4.340 -0.003 0.000 0.208 23 L C 1.871 178.737 176.870 -0.008 0.000 1.071 23 L CA 3.478 58.315 54.840 -0.005 0.000 0.745 23 L CB -0.463 41.594 42.059 -0.003 0.000 0.892 23 L HN -0.237 7.910 8.230 -0.006 0.079 0.431 24 Q N -1.604 118.188 119.800 -0.012 0.000 2.197 24 Q HA -0.356 3.976 4.340 -0.012 0.000 0.207 24 Q C 2.492 178.485 176.000 -0.012 0.000 0.984 24 Q CA 2.640 58.435 55.803 -0.014 0.000 0.869 24 Q CB -0.616 28.110 28.738 -0.020 0.000 0.906 24 Q HN 0.442 8.596 8.270 -0.015 0.106 0.426 25 E N -1.331 118.863 120.200 -0.011 0.000 2.170 25 E HA -0.147 4.198 4.350 -0.009 0.000 0.191 25 E C 1.647 178.243 176.600 -0.006 0.000 0.981 25 E CA 1.710 58.104 56.400 -0.009 0.000 0.830 25 E CB -0.054 29.641 29.700 -0.009 0.000 0.775 25 E HN -0.545 7.676 8.360 -0.011 0.133 0.470 26 K N -2.930 117.466 120.400 -0.006 0.000 2.155 26 K HA -0.106 4.212 4.320 -0.003 0.000 0.203 26 K C 1.223 177.821 176.600 -0.004 0.000 1.052 26 K CA 0.913 57.198 56.287 -0.004 0.000 0.948 26 K CB 0.911 33.410 32.500 -0.002 0.000 0.728 26 K HN 0.045 8.069 8.250 -0.006 0.221 0.448 27 G N -2.216 106.581 108.800 -0.005 0.000 2.198 27 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.156 27 G HA3 -0.234 3.724 3.960 -0.004 0.000 0.156 27 G C -1.051 173.847 174.900 -0.004 0.000 1.012 27 G CA -0.464 44.634 45.100 -0.004 0.000 0.692 27 G HN 0.386 8.548 8.290 -0.006 0.125 0.492 28 D N 2.731 123.128 120.400 -0.004 0.000 2.485 28 D HA 0.294 4.933 4.640 -0.003 0.000 0.256 28 D C -0.937 175.360 176.300 -0.004 0.000 1.141 28 D CA -0.358 53.641 54.000 -0.003 0.000 0.942 28 D CB -0.358 40.441 40.800 -0.001 0.000 1.003 28 D HN -0.029 8.243 8.370 -0.004 0.095 0.507 29 T N 1.659 116.210 114.554 -0.005 0.000 3.287 29 T HA 0.207 4.551 4.350 -0.009 0.000 0.253 29 T C 0.038 174.735 174.700 -0.005 0.000 0.975 29 T CA 0.483 62.579 62.100 -0.007 0.000 0.912 29 T CB 0.121 68.984 68.868 -0.009 0.000 1.071 29 T HN -0.003 8.234 8.240 -0.005 0.000 0.578 30 T N 1.597 116.150 114.554 -0.002 0.000 3.046 30 T HA 0.017 4.367 4.350 -0.001 0.000 0.242 30 T C 1.306 176.008 174.700 0.003 0.000 1.018 30 T CA 2.810 64.910 62.100 -0.000 0.000 1.131 30 T CB 0.702 69.570 68.868 0.000 0.000 0.904 30 T HN -0.351 7.770 8.240 -0.002 0.117 0.459 31 Q N 0.178 119.980 119.800 0.004 0.000 2.230 31 Q HA -0.146 4.201 4.340 0.011 0.000 0.202 31 Q C 1.739 177.747 176.000 0.013 0.000 0.963 31 Q CA 2.559 58.368 55.803 0.010 0.000 0.866 31 Q CB -0.543 28.202 28.738 0.012 0.000 0.931 31 Q HN 0.097 8.368 8.270 0.002 0.000 0.452 32 N N -0.311 118.390 118.700 0.002 0.000 2.060 32 N HA -0.433 4.301 4.740 -0.010 0.000 0.195 32 N C 1.314 176.823 175.510 -0.001 0.000 1.028 32 N CA 3.483 56.529 53.050 -0.008 0.000 0.861 32 N CB -1.702 36.773 38.487 -0.020 0.000 1.029 32 N HN 0.219 8.570 8.380 -0.001 0.029 0.428 33 E N 0.038 120.240 120.200 0.004 0.000 2.160 33 E HA -0.298 4.055 4.350 0.005 0.000 0.195 33 E C 2.130 178.747 176.600 0.028 0.000 0.991 33 E CA 3.057 59.464 56.400 0.011 0.000 0.810 33 E CB -0.186 29.520 29.700 0.009 0.000 0.742 33 E HN -0.272 8.087 8.360 0.002 0.003 0.466 34 K N -1.152 119.268 120.400 0.034 0.000 2.076 34 K HA -0.172 4.179 4.320 0.051 0.000 0.204 34 K C 2.516 179.178 176.600 0.103 0.000 1.051 34 K CA 2.198 58.517 56.287 0.054 0.000 0.949 34 K CB -0.235 32.287 32.500 0.036 0.000 0.726 34 K HN -0.191 7.925 8.250 0.024 0.148 0.443 35 L N -1.197 120.078 121.223 0.088 0.000 2.131 35 L HA -0.315 4.145 4.340 0.201 0.000 0.210 35 L C 2.609 179.541 176.870 0.104 0.000 1.092 35 L CA 3.156 58.066 54.840 0.116 0.000 0.759 35 L CB -0.893 41.197 42.059 0.051 0.000 0.903 35 L HN 0.551 8.634 8.230 0.054 0.179 0.435 36 S N -1.010 114.719 115.700 0.049 0.000 2.414 36 S HA -0.246 4.219 4.470 -0.008 0.000 0.227 36 S C 1.666 176.332 174.600 0.110 0.000 1.022 36 S CA 3.792 62.015 58.200 0.037 0.000 0.958 36 S CB -0.394 62.799 63.200 -0.011 0.000 0.797 36 S HN 0.527 8.647 8.310 0.035 0.211 0.493 37 A N 3.125 126.007 122.820 0.102 0.000 1.872 37 A HA -0.242 4.121 4.320 0.072 0.000 0.214 37 A C 1.361 179.028 177.584 0.137 0.000 1.187 37 A CA 3.019 55.114 52.037 0.097 0.000 0.614 37 A CB -0.667 18.378 19.000 0.075 0.000 0.826 37 A HN -0.364 7.735 8.150 0.090 0.105 0.442 38 F N -0.189 119.750 119.950 -0.018 0.000 2.113 38 F HA -0.313 4.127 4.527 -0.144 0.000 0.297 38 F C 1.123 176.880 175.800 -0.072 0.000 1.103 38 F CA 1.268 59.226 58.000 -0.071 0.000 1.248 38 F CB -0.156 38.825 39.000 -0.031 0.000 0.999 38 F HN 0.359 8.719 8.300 0.277 0.107 0.475 39 Y N 0.454 120.635 120.300 -0.199 0.000 2.097 39 Y HA -0.594 3.663 4.550 -0.487 0.000 0.282 39 Y C 1.660 177.424 175.900 -0.227 0.000 1.152 39 Y CA 3.881 61.802 58.100 -0.298 0.000 1.136 39 Y CB -0.142 38.221 38.460 -0.162 0.000 0.975 39 Y HN -0.032 8.264 8.280 0.207 0.108 0.498 40 E N -2.526 117.737 120.200 0.106 0.000 2.031 40 E HA -0.396 3.941 4.350 -0.022 0.000 0.193 40 E C 2.506 179.019 176.600 -0.144 0.000 0.994 40 E CA 3.449 59.853 56.400 0.007 0.000 0.800 40 E CB -0.203 29.551 29.700 0.090 0.000 0.752 40 E HN -0.075 8.317 8.360 0.248 0.116 0.447 41 T N 1.527 115.991 114.554 -0.150 0.000 2.803 41 T HA -0.360 3.897 4.350 -0.155 0.000 0.269 41 T C 1.345 175.747 174.700 -0.497 0.000 1.052 41 T CA 3.960 65.899 62.100 -0.268 0.000 1.136 41 T CB -0.351 68.348 68.868 -0.281 0.000 0.864 41 T HN 0.015 8.105 8.240 -0.073 0.106 0.467 42 L N -2.673 118.237 121.223 -0.521 0.000 2.093 42 L HA -0.300 3.693 4.340 -0.578 0.000 0.208 42 L C 0.900 177.574 176.870 -0.327 0.000 1.085 42 L CA 2.413 56.941 54.840 -0.521 0.000 0.755 42 L CB -0.044 41.620 42.059 -0.659 0.000 0.904 42 L HN -0.069 7.676 8.230 -0.451 0.214 0.435 43 K N -3.910 116.282 120.400 -0.346 0.000 2.217 43 K HA -0.188 3.987 4.320 -0.241 0.000 0.202 43 K C 0.158 176.690 176.600 -0.113 0.000 1.051 43 K CA 1.154 57.292 56.287 -0.247 0.000 0.952 43 K CB 0.139 32.470 32.500 -0.282 0.000 0.736 43 K HN -0.603 7.279 8.250 -0.405 0.126 0.453 44 S N 0.621 116.271 115.700 -0.083 0.000 2.626 44 S HA -0.202 4.268 4.470 0.000 0.000 0.303 44 S C -0.038 174.596 174.600 0.057 0.000 1.256 44 S CA -0.679 57.527 58.200 0.009 0.000 1.069 44 S CB 0.469 63.706 63.200 0.061 0.000 0.807 44 S HN -0.707 7.387 8.310 -0.141 0.132 0.500 45 P HA -0.204 4.234 4.420 0.030 0.000 0.215 45 P C 0.738 178.076 177.300 0.062 0.000 1.157 45 P CA 2.337 65.460 63.100 0.039 0.000 0.863 45 P CB 0.139 31.852 31.700 0.022 0.000 0.787 46 L N -2.950 118.316 121.223 0.071 0.000 1.989 46 L HA -0.283 4.078 4.340 0.035 0.000 0.211 46 L C 1.421 178.343 176.870 0.087 0.000 1.071 46 L CA 3.412 58.290 54.840 0.064 0.000 0.749 46 L CB -0.600 41.496 42.059 0.061 0.000 0.890 46 L HN -0.349 7.920 8.230 0.066 0.000 0.431 47 F N -1.001 118.950 119.950 0.002 0.000 2.095 47 F HA -0.477 4.059 4.527 0.015 0.000 0.298 47 F C 1.550 177.352 175.800 0.004 0.000 1.104 47 F CA 3.572 61.578 58.000 0.010 0.000 1.232 47 F CB -0.170 38.841 39.000 0.019 0.000 0.987 47 F HN -0.860 7.601 8.300 0.267 0.000 0.475 48 N N -1.285 117.598 118.700 0.305 0.000 2.149 48 N HA -0.423 4.470 4.740 0.254 0.000 0.188 48 N C 2.581 178.134 175.510 0.070 0.000 1.019 48 N CA 3.504 56.661 53.050 0.179 0.000 0.857 48 N CB -0.460 38.082 38.487 0.091 0.000 0.997 48 N HN 0.209 8.754 8.380 0.276 0.000 0.426 49 Q N 0.917 120.739 119.800 0.036 0.000 2.084 49 Q HA -0.270 4.073 4.340 0.004 0.000 0.202 49 Q C 2.261 178.239 176.000 -0.037 0.000 0.978 49 Q CA 3.228 59.030 55.803 -0.001 0.000 0.844 49 Q CB 0.010 28.745 28.738 -0.004 0.000 0.898 49 Q HN -0.072 8.121 8.270 0.056 0.110 0.426 50 I N -0.731 119.784 120.570 -0.091 0.000 2.208 50 I HA -0.499 3.604 4.170 -0.112 0.000 0.245 50 I C 2.062 178.106 176.117 -0.123 0.000 1.097 50 I CA 3.809 65.018 61.300 -0.152 0.000 1.363 50 I CB -0.298 37.517 38.000 -0.309 0.000 1.051 50 I HN -0.475 7.595 8.210 -0.093 0.084 0.413 51 L N -2.101 119.065 121.223 -0.096 0.000 2.093 51 L HA -0.358 3.959 4.340 -0.039 0.000 0.208 51 L C 2.192 179.061 176.870 -0.001 0.000 1.085 51 L CA 2.994 57.822 54.840 -0.019 0.000 0.755 51 L CB -1.103 41.005 42.059 0.081 0.000 0.904 51 L HN -0.372 7.801 8.230 -0.095 0.000 0.435 52 T N 2.098 116.652 114.554 0.001 0.000 2.635 52 T HA -0.495 3.860 4.350 0.009 0.000 0.267 52 T C 1.930 176.626 174.700 -0.007 0.000 1.040 52 T CA 5.453 67.554 62.100 0.002 0.000 1.156 52 T CB -0.279 68.590 68.868 0.001 0.000 0.863 52 T HN -0.014 8.142 8.240 0.001 0.085 0.430 53 L N 0.209 121.421 121.223 -0.018 0.000 2.017 53 L HA -0.401 3.930 4.340 -0.014 0.000 0.208 53 L C 1.234 178.094 176.870 -0.018 0.000 1.073 53 L CA 3.451 58.279 54.840 -0.020 0.000 0.745 53 L CB -0.265 41.776 42.059 -0.029 0.000 0.894 53 L HN -0.543 7.672 8.230 -0.025 0.000 0.432 54 Q N -2.461 117.325 119.800 -0.023 0.000 2.170 54 Q HA -0.441 3.888 4.340 -0.019 0.000 0.203 54 Q C 2.809 178.807 176.000 -0.004 0.000 0.976 54 Q CA 3.402 59.195 55.803 -0.017 0.000 0.858 54 Q CB -0.377 28.347 28.738 -0.023 0.000 0.907 54 Q HN -0.399 7.787 8.270 -0.033 0.065 0.433 55 Q N -0.393 119.408 119.800 0.001 0.000 2.084 55 Q HA -0.309 4.038 4.340 0.012 0.000 0.202 55 Q C 2.361 178.363 176.000 0.003 0.000 0.978 55 Q CA 2.978 58.786 55.803 0.007 0.000 0.844 55 Q CB -0.332 28.412 28.738 0.011 0.000 0.898 55 Q HN 0.467 8.510 8.270 -0.001 0.226 0.426 56 S N 0.213 115.913 115.700 -0.001 0.000 2.368 56 S HA -0.295 4.175 4.470 -0.000 0.000 0.225 56 S C 2.169 176.768 174.600 -0.002 0.000 1.030 56 S CA 3.286 61.485 58.200 -0.002 0.000 0.999 56 S CB -0.233 62.964 63.200 -0.004 0.000 0.844 56 S HN -0.596 7.619 8.310 -0.003 0.093 0.459 57 I N 1.500 122.068 120.570 -0.004 0.000 2.286 57 I HA -0.511 3.657 4.170 -0.004 0.000 0.248 57 I C 1.560 177.677 176.117 -0.001 0.000 1.115 57 I CA 3.536 64.834 61.300 -0.004 0.000 1.392 57 I CB -0.539 37.457 38.000 -0.007 0.000 1.065 57 I HN -0.410 7.718 8.210 -0.006 0.079 0.418 58 K N -0.764 119.637 120.400 0.002 0.000 2.097 58 K HA -0.435 3.887 4.320 0.005 0.000 0.206 58 K C 2.227 178.830 176.600 0.004 0.000 1.049 58 K CA 3.721 60.011 56.287 0.005 0.000 0.933 58 K CB -0.503 32.002 32.500 0.009 0.000 0.717 58 K HN -0.233 7.907 8.250 0.002 0.111 0.442 59 Q N -0.206 119.596 119.800 0.003 0.000 2.084 59 Q HA -0.264 4.078 4.340 0.004 0.000 0.202 59 Q C 2.273 178.275 176.000 0.002 0.000 0.978 59 Q CA 3.220 59.025 55.803 0.003 0.000 0.844 59 Q CB -0.329 28.410 28.738 0.002 0.000 0.898 59 Q HN -0.531 7.631 8.270 0.003 0.109 0.426 60 L N -0.614 120.609 121.223 0.001 0.000 2.012 60 L HA -0.498 3.842 4.340 -0.000 0.000 0.210 60 L C 1.979 178.849 176.870 0.000 0.000 1.073 60 L CA 3.630 58.470 54.840 -0.000 0.000 0.748 60 L CB -0.356 41.703 42.059 -0.001 0.000 0.891 60 L HN -0.334 7.807 8.230 0.000 0.089 0.431 61 K N -1.415 118.986 120.400 0.001 0.000 2.032 61 K HA -0.355 3.966 4.320 0.001 0.000 0.209 61 K C 2.596 179.197 176.600 0.002 0.000 1.048 61 K CA 3.048 59.336 56.287 0.001 0.000 0.927 61 K CB -0.489 32.012 32.500 0.002 0.000 0.712 61 K HN -0.473 7.778 8.250 0.001 0.000 0.441 62 G N -0.923 107.878 108.800 0.003 0.000 2.422 62 G HA2 -0.263 3.699 3.960 0.004 0.000 0.218 62 G HA3 -0.263 3.699 3.960 0.004 0.000 0.218 62 G C 1.041 175.943 174.900 0.003 0.000 1.146 62 G CA 1.120 46.222 45.100 0.003 0.000 0.769 62 G HN -0.362 7.930 8.290 0.003 0.000 0.547 63 Q N 0.755 120.556 119.800 0.002 0.000 2.016 63 Q HA -0.221 4.120 4.340 0.002 0.000 0.200 63 Q C 1.288 177.289 176.000 0.001 0.000 0.978 63 Q CA 2.510 58.314 55.803 0.001 0.000 0.833 63 Q CB 0.637 29.376 28.738 0.001 0.000 0.895 63 Q HN 0.048 8.213 8.270 0.002 0.106 0.427 64 L N -0.226 120.997 121.223 0.001 0.000 2.574 64 L HA -0.168 4.172 4.340 0.000 0.000 0.281 64 L C -1.116 175.754 176.870 0.001 0.000 1.212 64 L CA 1.240 56.080 54.840 0.001 0.000 1.082 64 L CB -1.731 40.328 42.059 0.000 0.000 1.362 64 L HN -0.173 8.058 8.230 0.001 0.000 0.451 65 S N 0.000 115.701 115.700 0.001 0.000 0.000 65 S HA 0.000 4.471 4.470 0.001 0.000 0.000 65 S CA 0.000 58.201 58.200 0.001 0.000 0.000 65 S CB 0.000 63.201 63.200 0.002 0.000 0.000 65 S HN 0.000 8.297 8.310 0.001 0.014 0.000