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_C 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 4.733 4.740 -0.012 0.000 0.220 4 N C 0.000 175.503 175.510 -0.011 0.000 1.280 4 N CA 0.000 53.044 53.050 -0.010 0.000 0.885 4 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 5 P HA 0.198 4.611 4.420 -0.011 0.000 0.222 5 P C 0.266 177.554 177.300 -0.020 0.000 1.147 5 P CA 1.393 64.484 63.100 -0.016 0.000 0.790 5 P CB 0.244 31.932 31.700 -0.020 0.000 0.780 6 A N -2.259 120.547 122.820 -0.023 0.000 2.024 6 A HA -0.219 4.078 4.320 -0.038 0.000 0.220 6 A C 1.914 179.485 177.584 -0.022 0.000 1.164 6 A CA 2.398 54.418 52.037 -0.029 0.000 0.643 6 A CB -0.919 18.065 19.000 -0.028 0.000 0.806 6 A HN 0.316 8.411 8.150 -0.022 0.042 0.451 7 A N -2.017 120.795 122.820 -0.014 0.000 1.908 7 A HA -0.385 3.931 4.320 -0.007 0.000 0.218 7 A C 2.149 179.731 177.584 -0.003 0.000 1.181 7 A CA 3.241 55.273 52.037 -0.007 0.000 0.627 7 A CB -0.726 18.272 19.000 -0.003 0.000 0.818 7 A HN -0.211 7.902 8.150 -0.013 0.029 0.445 8 E N -1.312 118.887 120.200 -0.002 0.000 2.031 8 E HA -0.385 3.974 4.350 0.015 0.000 0.193 8 E C 2.376 178.979 176.600 0.005 0.000 0.994 8 E CA 3.310 59.714 56.400 0.008 0.000 0.800 8 E CB -0.340 29.366 29.700 0.011 0.000 0.752 8 E HN -0.520 7.748 8.360 -0.005 0.089 0.447 9 K N -0.833 119.557 120.400 -0.016 0.000 2.063 9 K HA -0.306 3.993 4.320 -0.034 0.000 0.208 9 K C 2.346 178.917 176.600 -0.048 0.000 1.048 9 K CA 2.892 59.154 56.287 -0.042 0.000 0.928 9 K CB -0.004 32.453 32.500 -0.071 0.000 0.713 9 K HN -0.834 7.404 8.250 -0.020 0.000 0.442 10 M N -0.481 119.099 119.600 -0.034 0.000 2.086 10 M HA -0.384 4.073 4.480 -0.039 0.000 0.261 10 M C 1.972 178.273 176.300 0.001 0.000 1.067 10 M CA 3.238 58.524 55.300 -0.023 0.000 1.116 10 M CB -0.244 32.346 32.600 -0.016 0.000 1.348 10 M HN 0.318 8.482 8.290 -0.029 0.109 0.407 11 Q N -0.698 119.107 119.800 0.009 0.000 2.170 11 Q HA -0.257 4.098 4.340 0.025 0.000 0.203 11 Q C 2.494 178.517 176.000 0.038 0.000 0.976 11 Q CA 2.836 58.653 55.803 0.023 0.000 0.858 11 Q CB -0.833 27.918 28.738 0.022 0.000 0.907 11 Q HN 0.161 8.318 8.270 0.003 0.115 0.433 12 V N 1.194 121.128 119.914 0.033 0.000 2.237 12 V HA -0.494 3.679 4.120 0.087 0.000 0.245 12 V C 1.883 178.011 176.094 0.057 0.000 1.046 12 V CA 4.000 66.332 62.300 0.053 0.000 1.007 12 V CB -0.567 31.278 31.823 0.037 0.000 0.638 12 V HN 0.233 8.213 8.190 0.017 0.221 0.445 13 L N -2.463 118.775 121.223 0.024 0.000 2.043 13 L HA -0.501 3.972 4.340 0.222 0.000 0.212 13 L C 2.417 179.441 176.870 0.256 0.000 1.075 13 L CA 3.381 58.315 54.840 0.157 0.000 0.752 13 L CB -1.392 40.674 42.059 0.011 0.000 0.891 13 L HN -0.016 8.198 8.230 -0.027 0.000 0.432 14 Q N -2.284 117.594 119.800 0.130 0.000 2.224 14 Q HA -0.275 4.118 4.340 0.087 0.000 0.203 14 Q C 2.759 178.790 176.000 0.052 0.000 0.970 14 Q CA 2.777 58.629 55.803 0.082 0.000 0.865 14 Q CB -0.319 28.450 28.738 0.051 0.000 0.922 14 Q HN -0.474 7.842 8.270 0.087 0.006 0.445 15 V N 0.863 120.817 119.914 0.066 0.000 2.488 15 V HA -0.351 3.795 4.120 0.042 0.000 0.246 15 V C 2.063 178.195 176.094 0.063 0.000 1.046 15 V CA 3.747 66.083 62.300 0.061 0.000 1.053 15 V CB -0.363 31.507 31.823 0.078 0.000 0.679 15 V HN -0.024 8.052 8.190 0.078 0.161 0.458 16 L N 0.216 121.494 121.223 0.092 0.000 2.046 16 L HA -0.463 3.946 4.340 0.114 0.000 0.208 16 L C 2.230 179.066 176.870 -0.057 0.000 1.077 16 L CA 3.636 58.525 54.840 0.082 0.000 0.747 16 L CB -0.853 41.318 42.059 0.187 0.000 0.896 16 L HN 0.500 8.610 8.230 0.122 0.193 0.432 17 D N -1.561 118.748 120.400 -0.152 0.000 2.123 17 D HA -0.170 4.288 4.640 -0.303 0.000 0.200 17 D C 2.654 178.892 176.300 -0.103 0.000 0.976 17 D CA 3.352 57.215 54.000 -0.227 0.000 0.831 17 D CB -0.389 40.249 40.800 -0.270 0.000 0.974 17 D HN -0.393 7.923 8.370 -0.090 0.000 0.469 18 R N -0.054 120.416 120.500 -0.050 0.000 2.070 18 R HA -0.277 4.045 4.340 -0.031 0.000 0.233 18 R C 2.439 178.730 176.300 -0.016 0.000 1.137 18 R CA 3.279 59.364 56.100 -0.025 0.000 0.945 18 R CB 0.106 30.403 30.300 -0.005 0.000 0.845 18 R HN -0.555 7.693 8.270 -0.036 0.000 0.430 19 L N -2.460 118.762 121.223 -0.002 0.000 1.971 19 L HA -0.433 3.912 4.340 0.008 0.000 0.215 19 L C 1.848 178.717 176.870 -0.002 0.000 1.072 19 L CA 3.102 57.947 54.840 0.008 0.000 0.758 19 L CB -0.341 41.736 42.059 0.029 0.000 0.889 19 L HN 0.267 8.501 8.230 0.006 0.000 0.433 20 R N -1.868 118.625 120.500 -0.012 0.000 2.139 20 R HA -0.291 4.046 4.340 -0.005 0.000 0.243 20 R C 2.262 178.545 176.300 -0.028 0.000 1.145 20 R CA 2.515 58.603 56.100 -0.020 0.000 0.976 20 R CB -1.357 28.919 30.300 -0.039 0.000 0.866 20 R HN -0.388 7.874 8.270 -0.013 0.000 0.449 21 G N -0.433 108.346 108.800 -0.036 0.000 2.402 21 G HA2 -0.245 3.693 3.960 -0.035 0.000 0.216 21 G HA3 -0.245 3.694 3.960 -0.035 0.000 0.216 21 G C 1.205 176.094 174.900 -0.019 0.000 1.162 21 G CA 1.692 46.773 45.100 -0.032 0.000 0.777 21 G HN -0.092 8.037 8.290 -0.040 0.136 0.539 22 K N 2.089 122.482 120.400 -0.013 0.000 2.103 22 K HA -0.281 4.035 4.320 -0.007 0.000 0.207 22 K C 2.523 179.120 176.600 -0.005 0.000 1.048 22 K CA 2.687 58.970 56.287 -0.007 0.000 0.930 22 K CB -0.472 32.027 32.500 -0.002 0.000 0.716 22 K HN -0.393 7.765 8.250 -0.013 0.085 0.444 23 L N -1.061 120.159 121.223 -0.005 0.000 2.005 23 L HA -0.337 4.002 4.340 -0.001 0.000 0.207 23 L C 2.147 179.013 176.870 -0.005 0.000 1.072 23 L CA 3.353 58.191 54.840 -0.003 0.000 0.744 23 L CB -0.705 41.354 42.059 -0.001 0.000 0.895 23 L HN -0.234 7.894 8.230 -0.006 0.098 0.433 24 Q N -2.019 117.775 119.800 -0.009 0.000 2.234 24 Q HA -0.355 3.980 4.340 -0.008 0.000 0.206 24 Q C 2.832 178.827 176.000 -0.008 0.000 0.980 24 Q CA 3.053 58.850 55.803 -0.010 0.000 0.869 24 Q CB -0.381 28.348 28.738 -0.015 0.000 0.912 24 Q HN -0.276 7.987 8.270 -0.012 0.000 0.436 25 E N -1.843 118.352 120.200 -0.008 0.000 2.170 25 E HA -0.155 4.191 4.350 -0.007 0.000 0.191 25 E C 1.580 178.178 176.600 -0.005 0.000 0.981 25 E CA 1.727 58.123 56.400 -0.007 0.000 0.830 25 E CB 0.096 29.792 29.700 -0.007 0.000 0.775 25 E HN -0.528 7.683 8.360 -0.009 0.144 0.470 26 K N -2.668 117.730 120.400 -0.004 0.000 2.186 26 K HA -0.053 4.265 4.320 -0.002 0.000 0.202 26 K C 0.777 177.376 176.600 -0.002 0.000 1.052 26 K CA 0.735 57.021 56.287 -0.002 0.000 0.965 26 K CB 0.920 33.419 32.500 -0.001 0.000 0.746 26 K HN -0.280 7.862 8.250 -0.004 0.105 0.457 27 G N -2.128 106.670 108.800 -0.003 0.000 2.147 27 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.128 27 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.128 27 G C -1.078 173.821 174.900 -0.002 0.000 1.026 27 G CA -0.511 44.588 45.100 -0.002 0.000 0.693 27 G HN 0.245 8.426 8.290 -0.003 0.108 0.499 28 D N 2.363 122.762 120.400 -0.002 0.000 2.460 28 D HA 0.340 4.980 4.640 -0.000 0.000 0.268 28 D C -0.813 175.487 176.300 -0.001 0.000 1.153 28 D CA -0.507 53.492 54.000 -0.000 0.000 0.929 28 D CB -0.327 40.474 40.800 0.001 0.000 1.015 28 D HN 0.226 8.475 8.370 -0.002 0.120 0.502 29 T N 0.670 115.223 114.554 -0.001 0.000 3.144 29 T HA 0.102 4.630 4.350 -0.003 -0.179 0.249 29 T C 0.503 175.204 174.700 0.001 0.000 1.089 29 T CA 1.495 63.594 62.100 -0.001 0.000 0.989 29 T CB 0.228 69.094 68.868 -0.003 0.000 0.992 29 T HN -0.002 8.238 8.240 -0.001 0.000 0.540 30 T N 3.559 118.115 114.554 0.003 0.000 2.939 30 T HA -0.061 4.292 4.350 0.004 0.000 0.254 30 T C 1.483 176.187 174.700 0.008 0.000 1.041 30 T CA 3.730 65.832 62.100 0.004 0.000 1.142 30 T CB -0.048 68.822 68.868 0.003 0.000 0.874 30 T HN 0.048 8.193 8.240 0.002 0.096 0.452 31 Q N 0.279 120.084 119.800 0.008 0.000 2.297 31 Q HA -0.148 4.200 4.340 0.014 0.000 0.204 31 Q C 1.921 177.933 176.000 0.020 0.000 0.962 31 Q CA 2.654 58.465 55.803 0.013 0.000 0.879 31 Q CB -0.830 27.915 28.738 0.012 0.000 0.947 31 Q HN 0.195 8.468 8.270 0.006 0.000 0.462 32 N N -0.547 118.160 118.700 0.012 0.000 2.149 32 N HA -0.364 4.381 4.740 0.008 0.000 0.188 32 N C 1.545 177.068 175.510 0.021 0.000 1.019 32 N CA 3.651 56.706 53.050 0.009 0.000 0.857 32 N CB -0.509 37.975 38.487 -0.004 0.000 0.997 32 N HN -0.097 8.251 8.380 0.007 0.036 0.426 33 E N -0.394 119.819 120.200 0.022 0.000 2.085 33 E HA -0.320 4.047 4.350 0.029 0.000 0.194 33 E C 2.251 178.881 176.600 0.051 0.000 0.994 33 E CA 3.196 59.614 56.400 0.030 0.000 0.801 33 E CB -0.302 29.411 29.700 0.021 0.000 0.743 33 E HN -0.560 7.798 8.360 0.016 0.012 0.453 34 K N -0.121 120.309 120.400 0.050 0.000 1.985 34 K HA -0.239 4.119 4.320 0.063 0.000 0.210 34 K C 2.565 179.245 176.600 0.133 0.000 1.047 34 K CA 2.661 58.991 56.287 0.070 0.000 0.932 34 K CB -0.658 31.869 32.500 0.046 0.000 0.716 34 K HN -0.780 7.394 8.250 0.036 0.098 0.439 35 L N -2.040 119.256 121.223 0.121 0.000 2.127 35 L HA -0.322 4.171 4.340 0.255 0.000 0.211 35 L C 2.405 179.377 176.870 0.169 0.000 1.089 35 L CA 3.177 58.114 54.840 0.162 0.000 0.757 35 L CB -0.949 41.158 42.059 0.080 0.000 0.899 35 L HN -0.262 8.016 8.230 0.080 0.000 0.434 36 S N -0.899 114.867 115.700 0.110 0.000 2.414 36 S HA -0.250 4.291 4.470 0.118 0.000 0.227 36 S C 1.917 176.617 174.600 0.166 0.000 1.022 36 S CA 3.286 61.556 58.200 0.116 0.000 0.958 36 S CB -0.036 63.197 63.200 0.056 0.000 0.797 36 S HN 0.445 8.587 8.310 0.081 0.216 0.493 37 A N 2.690 125.599 122.820 0.149 0.000 1.897 37 A HA -0.227 4.154 4.320 0.101 0.000 0.215 37 A C 1.606 179.317 177.584 0.213 0.000 1.181 37 A CA 3.080 55.198 52.037 0.136 0.000 0.620 37 A CB -0.809 18.247 19.000 0.092 0.000 0.821 37 A HN 0.421 8.439 8.150 0.132 0.212 0.443 38 F N -0.088 119.912 119.950 0.083 0.000 2.128 38 F HA -0.284 4.285 4.527 0.070 0.000 0.295 38 F C 0.959 176.851 175.800 0.153 0.000 1.100 38 F CA 1.177 59.240 58.000 0.105 0.000 1.260 38 F CB -0.012 39.056 39.000 0.112 0.000 1.009 38 F HN 0.427 8.833 8.300 0.354 0.107 0.476 39 Y N 0.695 120.968 120.300 -0.045 0.000 2.081 39 Y HA -0.629 3.727 4.550 -0.323 0.000 0.280 39 Y C 1.717 177.562 175.900 -0.092 0.000 1.163 39 Y CA 4.305 62.312 58.100 -0.156 0.000 1.135 39 Y CB -0.156 38.270 38.460 -0.057 0.000 0.970 39 Y HN 0.114 8.487 8.280 0.337 0.110 0.498 40 E N -2.819 117.432 120.200 0.085 0.000 2.031 40 E HA -0.401 3.913 4.350 -0.059 0.000 0.193 40 E C 2.523 179.105 176.600 -0.031 0.000 0.994 40 E CA 3.272 59.677 56.400 0.008 0.000 0.800 40 E CB -0.083 29.665 29.700 0.080 0.000 0.752 40 E HN -0.396 8.101 8.360 0.228 0.000 0.447 41 T N 1.106 115.676 114.554 0.028 0.000 2.803 41 T HA -0.316 4.053 4.350 0.032 0.000 0.269 41 T C 1.306 176.132 174.700 0.210 0.000 1.052 41 T CA 3.730 65.867 62.100 0.061 0.000 1.136 41 T CB -0.282 68.572 68.868 -0.023 0.000 0.864 41 T HN -0.448 7.830 8.240 0.063 0.000 0.467 42 L N -2.258 118.991 121.223 0.044 0.000 2.083 42 L HA -0.310 4.112 4.340 0.136 0.000 0.209 42 L C 1.572 178.366 176.870 -0.127 0.000 1.083 42 L CA 2.642 57.432 54.840 -0.082 0.000 0.752 42 L CB -0.050 41.714 42.059 -0.491 0.000 0.899 42 L HN 0.178 8.150 8.230 -0.074 0.214 0.433 43 K N -2.819 117.464 120.400 -0.195 0.000 2.155 43 K HA -0.228 3.971 4.320 -0.202 0.000 0.203 43 K C 0.151 176.711 176.600 -0.067 0.000 1.052 43 K CA 1.497 57.676 56.287 -0.180 0.000 0.948 43 K CB -0.007 32.353 32.500 -0.234 0.000 0.728 43 K HN -0.704 7.284 8.250 -0.236 0.120 0.448 44 S N 0.988 116.688 115.700 -0.000 0.000 2.673 44 S HA -0.083 4.397 4.470 0.017 0.000 0.308 44 S C -0.513 174.116 174.600 0.049 0.000 1.246 44 S CA 0.429 58.657 58.200 0.046 0.000 1.077 44 S CB -0.358 62.904 63.200 0.102 0.000 0.814 44 S HN -0.709 7.486 8.310 0.005 0.119 0.503 45 P HA -0.140 4.273 4.420 -0.011 0.000 0.216 45 P C 1.247 178.566 177.300 0.031 0.000 1.153 45 P CA 2.356 65.462 63.100 0.010 0.000 0.848 45 P CB 0.101 31.803 31.700 0.003 0.000 0.787 46 L N -1.413 119.846 121.223 0.059 0.000 1.970 46 L HA -0.267 4.105 4.340 0.053 0.000 0.212 46 L C 1.326 178.281 176.870 0.142 0.000 1.071 46 L CA 3.314 58.203 54.840 0.081 0.000 0.751 46 L CB -0.651 41.456 42.059 0.079 0.000 0.889 46 L HN -0.371 7.891 8.230 0.055 0.000 0.432 47 F N -1.174 118.774 119.950 -0.003 0.000 2.134 47 F HA -0.395 4.141 4.527 0.015 0.000 0.299 47 F C 1.392 177.194 175.800 0.003 0.000 1.097 47 F CA 1.812 59.817 58.000 0.008 0.000 1.264 47 F CB -0.422 38.588 39.000 0.017 0.000 1.001 47 F HN -0.205 8.256 8.300 0.267 0.000 0.479 48 N N -1.075 117.578 118.700 -0.078 0.000 2.205 48 N HA -0.401 4.143 4.740 -0.325 0.000 0.186 48 N C 2.439 177.861 175.510 -0.147 0.000 1.015 48 N CA 3.181 56.120 53.050 -0.186 0.000 0.862 48 N CB -0.521 37.906 38.487 -0.101 0.000 0.986 48 N HN 0.126 8.540 8.380 0.057 0.000 0.429 49 Q N 0.587 120.346 119.800 -0.068 0.000 2.119 49 Q HA -0.240 4.070 4.340 -0.051 0.000 0.201 49 Q C 2.325 178.293 176.000 -0.053 0.000 0.972 49 Q CA 3.054 58.830 55.803 -0.045 0.000 0.847 49 Q CB 0.015 28.747 28.738 -0.009 0.000 0.903 49 Q HN -0.185 7.947 8.270 -0.026 0.122 0.433 50 I N -0.232 120.310 120.570 -0.047 0.000 2.208 50 I HA -0.499 3.671 4.170 0.001 0.000 0.245 50 I C 2.080 178.139 176.117 -0.096 0.000 1.097 50 I CA 4.184 65.466 61.300 -0.030 0.000 1.363 50 I CB -0.235 37.806 38.000 0.068 0.000 1.051 50 I HN -0.504 7.599 8.210 -0.025 0.092 0.413 51 L N -2.766 118.325 121.223 -0.221 0.000 2.093 51 L HA -0.361 3.885 4.340 -0.157 0.000 0.208 51 L C 2.474 179.274 176.870 -0.118 0.000 1.085 51 L CA 2.933 57.650 54.840 -0.205 0.000 0.755 51 L CB -1.491 40.376 42.059 -0.320 0.000 0.904 51 L HN -0.317 7.718 8.230 -0.325 0.000 0.435 52 T N 2.104 116.593 114.554 -0.107 0.000 2.635 52 T HA -0.476 3.833 4.350 -0.067 0.000 0.267 52 T C 2.118 176.790 174.700 -0.047 0.000 1.040 52 T CA 4.921 66.979 62.100 -0.069 0.000 1.156 52 T CB -0.254 68.579 68.868 -0.059 0.000 0.863 52 T HN -0.332 7.735 8.240 -0.129 0.095 0.430 53 L N 0.782 121.981 121.223 -0.040 0.000 2.012 53 L HA -0.418 3.910 4.340 -0.020 0.000 0.210 53 L C 1.522 178.379 176.870 -0.022 0.000 1.073 53 L CA 3.632 58.458 54.840 -0.024 0.000 0.748 53 L CB -0.166 41.885 42.059 -0.014 0.000 0.891 53 L HN -0.449 7.754 8.230 -0.045 0.000 0.431 54 Q N -1.998 117.786 119.800 -0.027 0.000 2.170 54 Q HA -0.440 3.894 4.340 -0.011 0.000 0.203 54 Q C 2.647 178.634 176.000 -0.022 0.000 0.976 54 Q CA 3.457 59.248 55.803 -0.021 0.000 0.858 54 Q CB -0.360 28.364 28.738 -0.023 0.000 0.907 54 Q HN -0.406 7.776 8.270 -0.038 0.066 0.433 55 Q N -0.298 119.483 119.800 -0.031 0.000 2.084 55 Q HA -0.315 4.011 4.340 -0.023 0.000 0.202 55 Q C 2.696 178.685 176.000 -0.019 0.000 0.978 55 Q CA 3.298 59.085 55.803 -0.027 0.000 0.844 55 Q CB -0.338 28.379 28.738 -0.035 0.000 0.898 55 Q HN 0.386 8.405 8.270 -0.041 0.226 0.426 56 S N 0.771 116.460 115.700 -0.018 0.000 2.356 56 S HA -0.284 4.179 4.470 -0.013 0.000 0.223 56 S C 2.285 176.880 174.600 -0.009 0.000 1.032 56 S CA 3.956 62.148 58.200 -0.013 0.000 1.005 56 S CB -0.268 62.925 63.200 -0.012 0.000 0.867 56 S HN -0.530 7.662 8.310 -0.022 0.105 0.449 57 I N 0.824 121.389 120.570 -0.008 0.000 2.286 57 I HA -0.504 3.664 4.170 -0.004 0.000 0.248 57 I C 1.444 177.558 176.117 -0.005 0.000 1.115 57 I CA 3.695 64.992 61.300 -0.005 0.000 1.392 57 I CB -0.539 37.459 38.000 -0.003 0.000 1.065 57 I HN -0.438 7.766 8.210 -0.010 0.000 0.418 58 K N -0.437 119.959 120.400 -0.006 0.000 2.097 58 K HA -0.374 3.944 4.320 -0.003 0.000 0.206 58 K C 2.524 179.121 176.600 -0.005 0.000 1.049 58 K CA 2.941 59.225 56.287 -0.005 0.000 0.933 58 K CB -0.516 31.980 32.500 -0.007 0.000 0.717 58 K HN -0.155 7.977 8.250 -0.009 0.113 0.442 59 Q N -1.015 118.781 119.800 -0.006 0.000 2.119 59 Q HA -0.298 4.039 4.340 -0.005 0.000 0.201 59 Q C 2.394 178.392 176.000 -0.004 0.000 0.972 59 Q CA 3.297 59.097 55.803 -0.005 0.000 0.847 59 Q CB 0.035 28.769 28.738 -0.007 0.000 0.903 59 Q HN -0.491 7.652 8.270 -0.008 0.123 0.433 60 L N -0.046 121.175 121.223 -0.004 0.000 1.971 60 L HA -0.462 3.876 4.340 -0.003 0.000 0.215 60 L C 1.994 178.863 176.870 -0.002 0.000 1.072 60 L CA 3.782 58.621 54.840 -0.003 0.000 0.758 60 L CB -0.351 41.707 42.059 -0.002 0.000 0.889 60 L HN -0.249 7.888 8.230 -0.004 0.091 0.433 61 K N -2.754 117.645 120.400 -0.001 0.000 2.147 61 K HA -0.337 3.983 4.320 -0.000 0.000 0.205 61 K C 2.781 179.381 176.600 -0.001 0.000 1.049 61 K CA 3.179 59.466 56.287 -0.001 0.000 0.936 61 K CB -0.517 31.983 32.500 -0.000 0.000 0.722 61 K HN -0.511 7.738 8.250 -0.002 0.000 0.446 62 G N 0.100 108.899 108.800 -0.001 0.000 2.499 62 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.213 62 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.213 62 G C 1.266 176.165 174.900 -0.001 0.000 1.230 62 G CA 1.279 46.379 45.100 -0.001 0.000 0.813 62 G HN -0.388 7.772 8.290 -0.002 0.128 0.542 63 Q N 0.390 120.189 119.800 -0.002 0.000 2.133 63 Q HA -0.306 4.033 4.340 -0.002 0.000 0.208 63 Q C 1.845 177.844 176.000 -0.001 0.000 0.991 63 Q CA 2.219 58.020 55.803 -0.002 0.000 0.867 63 Q CB -0.156 28.580 28.738 -0.002 0.000 0.911 63 Q HN -0.002 8.167 8.270 -0.002 0.100 0.417 64 L N -3.558 117.665 121.223 -0.001 0.000 1.921 64 L HA -0.243 4.097 4.340 -0.001 0.000 0.219 64 L C 1.230 178.100 176.870 -0.001 0.000 1.081 64 L CA 1.175 56.014 54.840 -0.001 0.000 0.771 64 L CB 0.264 42.323 42.059 -0.001 0.000 0.888 64 L HN -0.495 7.729 8.230 -0.001 0.006 0.433 65 S N 0.000 115.700 115.700 -0.000 0.000 0.000 65 S HA 0.000 4.470 4.470 0.000 0.000 0.000 65 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 65 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 65 S HN 0.000 8.310 8.310 -0.000 0.000 0.000