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 2krb_1_A DATA FIRST_RESID 15 DATA SEQUENCE DSVIVVDNVP QVGPDRLEKL KNVIHKIFSK FGKITNDFYP EEDGKTKGYI DATA SEQUENCE FLEYASPAHA VDAVKNADGY KLDKQHTFRV N 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 15 D HA 0.000 4.658 4.640 0.030 0.000 0.175 15 D C 0.000 176.321 176.300 0.034 0.000 2.045 15 D CA 0.000 54.017 54.000 0.029 0.000 0.868 15 D CB 0.000 40.805 40.800 0.009 0.000 0.688 16 S N -2.322 113.419 115.700 0.069 0.000 2.701 16 S HA 0.148 4.656 4.470 0.064 0.000 0.242 16 S C -1.949 172.744 174.600 0.154 0.000 1.025 16 S CA -0.162 58.092 58.200 0.090 0.000 1.016 16 S CB 0.727 63.975 63.200 0.080 0.000 0.977 16 S HN -0.356 8.002 8.310 0.080 0.000 0.546 17 V N -3.389 116.623 119.914 0.165 0.000 3.160 17 V HA 0.293 4.509 4.120 0.159 0.000 0.310 17 V C -1.953 174.249 176.094 0.180 0.000 1.181 17 V CA -2.362 60.051 62.300 0.189 0.000 1.047 17 V CB 3.748 35.753 31.823 0.303 0.000 1.068 17 V HN -0.867 7.404 8.190 0.135 0.000 0.441 18 I N -4.061 116.594 120.570 0.141 0.000 2.828 18 I HA 0.617 4.989 4.170 0.133 -0.122 0.302 18 I C -1.919 174.319 176.117 0.201 0.000 1.101 18 I CA -2.073 59.301 61.300 0.123 0.000 1.031 18 I CB 3.829 41.849 38.000 0.033 0.000 1.231 18 I HN 0.734 8.973 8.210 0.048 0.000 0.427 19 V N 1.082 121.122 119.914 0.211 0.000 2.841 19 V HA 0.645 5.110 4.120 0.333 -0.145 0.310 19 V C -1.838 174.395 176.094 0.233 0.000 1.090 19 V CA -1.854 60.615 62.300 0.282 0.000 0.930 19 V CB 4.219 36.215 31.823 0.288 0.000 1.014 19 V HN 0.739 9.026 8.190 0.161 0.000 0.425 20 V N 0.878 120.962 119.914 0.284 0.000 2.864 20 V HA 0.671 5.075 4.120 0.198 -0.165 0.314 20 V C -2.249 174.031 176.094 0.310 0.000 1.073 20 V CA -3.124 59.341 62.300 0.274 0.000 0.956 20 V CB 3.491 35.534 31.823 0.366 0.000 1.023 20 V HN -0.114 8.277 8.190 0.335 0.000 0.435 21 D N 1.363 121.925 120.400 0.270 0.000 2.477 21 D HA 0.455 5.254 4.640 0.264 0.000 0.234 21 D C -0.315 176.147 176.300 0.270 0.000 1.048 21 D CA -1.138 53.001 54.000 0.231 0.000 0.959 21 D CB 3.183 44.049 40.800 0.111 0.000 1.408 21 D HN 0.156 8.672 8.370 0.244 0.000 0.496 22 N N -0.620 118.185 118.700 0.174 0.000 2.754 22 N HA -0.436 4.344 4.740 0.066 0.000 0.248 22 N C -1.172 174.484 175.510 0.245 0.000 1.093 22 N CA 1.410 54.509 53.050 0.083 0.000 0.699 22 N CB -1.328 37.075 38.487 -0.139 0.000 1.016 22 N HN 0.157 8.627 8.380 0.149 0.000 0.552 23 V N 0.473 120.628 119.914 0.403 0.000 2.218 23 V HA 0.286 4.852 4.120 0.743 0.000 0.261 23 V C -2.072 174.197 176.094 0.291 0.000 1.142 23 V CA -4.060 58.529 62.300 0.480 0.000 0.965 23 V CB 1.322 33.386 31.823 0.403 0.000 1.190 23 V HN -0.081 8.182 8.190 0.320 0.119 0.478 24 P HA 0.141 4.917 4.420 0.158 -0.262 0.272 24 P C -0.154 177.252 177.300 0.177 0.000 1.230 24 P CA -0.771 62.437 63.100 0.180 0.000 0.788 24 P CB 1.206 32.992 31.700 0.144 0.000 0.949 25 Q N 0.522 120.406 119.800 0.141 0.000 2.500 25 Q HA -0.157 4.269 4.340 0.142 0.000 0.215 25 Q C -0.421 175.639 176.000 0.100 0.000 1.062 25 Q CA 0.164 56.041 55.803 0.123 0.000 0.996 25 Q CB 0.247 29.047 28.738 0.103 0.000 1.239 25 Q HN 0.021 8.366 8.270 0.125 0.000 0.578 26 V N -4.307 115.653 119.914 0.078 0.000 3.160 26 V HA 0.396 4.551 4.120 0.059 0.000 0.310 26 V C -1.332 174.785 176.094 0.039 0.000 1.181 26 V CA -1.875 60.460 62.300 0.058 0.000 1.047 26 V CB 2.041 33.897 31.823 0.056 0.000 1.068 26 V HN -0.007 8.226 8.190 0.072 0.000 0.441 27 G N -0.920 107.898 108.800 0.029 0.000 2.611 27 G HA2 0.248 4.220 3.960 0.020 0.000 0.273 27 G HA3 0.248 4.218 3.960 0.017 0.000 0.273 27 G C -1.560 173.345 174.900 0.009 0.000 1.305 27 G CA -1.235 43.876 45.100 0.019 0.000 1.010 27 G HN 0.173 8.482 8.290 0.032 0.000 0.509 28 P HA -0.160 4.254 4.420 -0.009 0.000 0.271 28 P C -0.976 176.320 177.300 -0.007 0.000 1.244 28 P CA 0.207 63.304 63.100 -0.005 0.000 0.793 28 P CB 0.596 32.293 31.700 -0.005 0.000 0.984 29 D N -3.171 117.221 120.400 -0.014 0.000 3.059 29 D HA -0.360 4.267 4.640 -0.021 0.000 0.213 29 D C -0.990 175.300 176.300 -0.017 0.000 1.144 29 D CA 1.855 55.846 54.000 -0.016 0.000 0.975 29 D CB -0.071 40.723 40.800 -0.011 0.000 1.125 29 D HN 0.291 8.650 8.370 -0.017 0.000 0.412 30 R N -4.097 116.393 120.500 -0.015 0.000 2.729 30 R HA 0.108 4.436 4.340 -0.019 0.000 0.215 30 R C 0.908 177.198 176.300 -0.018 0.000 0.970 30 R CA 0.753 56.845 56.100 -0.014 0.000 1.196 30 R CB 0.870 31.170 30.300 0.001 0.000 1.670 30 R HN -0.690 7.451 8.270 -0.014 0.120 0.575 31 L N -0.774 120.438 121.223 -0.018 0.000 2.129 31 L HA -0.441 3.896 4.340 -0.006 0.000 0.212 31 L C 1.082 177.911 176.870 -0.068 0.000 1.087 31 L CA 3.872 58.697 54.840 -0.026 0.000 0.757 31 L CB -0.407 41.639 42.059 -0.022 0.000 0.896 31 L HN -0.355 7.869 8.230 -0.011 0.000 0.434 32 E N -0.596 119.559 120.200 -0.075 0.000 2.047 32 E HA -0.334 3.933 4.350 -0.139 0.000 0.191 32 E C 2.392 178.931 176.600 -0.101 0.000 0.987 32 E CA 3.138 59.475 56.400 -0.104 0.000 0.799 32 E CB -0.814 28.834 29.700 -0.087 0.000 0.752 32 E HN 0.110 8.407 8.360 -0.057 0.028 0.449 33 K N 0.509 120.866 120.400 -0.071 0.000 2.089 33 K HA -0.294 3.986 4.320 -0.066 0.000 0.210 33 K C 2.375 178.937 176.600 -0.063 0.000 1.048 33 K CA 2.533 58.783 56.287 -0.062 0.000 0.926 33 K CB -0.839 31.633 32.500 -0.046 0.000 0.714 33 K HN -0.643 7.572 8.250 -0.059 0.000 0.448 34 L N -1.771 119.422 121.223 -0.049 0.000 1.978 34 L HA -0.369 3.961 4.340 -0.017 0.000 0.218 34 L C 2.220 179.092 176.870 0.003 0.000 1.075 34 L CA 3.336 58.170 54.840 -0.010 0.000 0.767 34 L CB -0.151 41.935 42.059 0.046 0.000 0.890 34 L HN -0.470 7.618 8.230 -0.047 0.114 0.434 35 K N -2.300 118.032 120.400 -0.114 0.000 2.186 35 K HA -0.157 4.233 4.320 0.115 0.000 0.202 35 K C 2.236 178.836 176.600 -0.001 0.000 1.052 35 K CA 1.694 57.915 56.287 -0.110 0.000 0.965 35 K CB -0.443 31.757 32.500 -0.501 0.000 0.746 35 K HN -0.523 7.618 8.250 -0.181 0.000 0.457 36 N N 0.447 119.108 118.700 -0.065 0.000 2.039 36 N HA -0.303 4.396 4.740 -0.069 0.000 0.193 36 N C 2.326 177.834 175.510 -0.004 0.000 1.044 36 N CA 3.876 56.896 53.050 -0.050 0.000 0.847 36 N CB 0.380 38.818 38.487 -0.081 0.000 1.030 36 N HN 0.018 8.228 8.380 -0.105 0.107 0.422 37 V N -1.603 118.280 119.914 -0.051 0.000 2.380 37 V HA -0.495 3.573 4.120 -0.085 0.000 0.251 37 V C 1.257 177.279 176.094 -0.120 0.000 1.063 37 V CA 4.038 66.279 62.300 -0.099 0.000 1.055 37 V CB -0.423 31.310 31.823 -0.151 0.000 0.657 37 V HN 0.437 8.471 8.190 -0.064 0.118 0.455 38 I N 0.939 121.471 120.570 -0.065 0.000 2.113 38 I HA -0.617 3.465 4.170 -0.148 0.000 0.242 38 I C 1.601 177.782 176.117 0.106 0.000 1.064 38 I CA 4.167 65.483 61.300 0.027 0.000 1.320 38 I CB -0.550 37.561 38.000 0.186 0.000 1.028 38 I HN -0.518 7.657 8.210 -0.032 0.016 0.406 39 H N -1.284 117.808 119.070 0.037 0.000 2.387 39 H HA -0.343 4.272 4.556 0.098 0.000 0.299 39 H C 2.476 177.811 175.328 0.011 0.000 1.090 39 H CA 3.735 59.806 56.048 0.038 0.000 1.332 39 H CB 0.010 29.762 29.762 -0.016 0.000 1.386 39 H HN -0.402 7.950 8.280 0.286 0.099 0.516 40 K N -1.433 118.998 120.400 0.052 0.000 2.001 40 K HA -0.226 4.085 4.320 -0.016 0.000 0.208 40 K C 2.995 179.536 176.600 -0.099 0.000 1.048 40 K CA 2.430 58.699 56.287 -0.030 0.000 0.932 40 K CB -0.330 32.138 32.500 -0.054 0.000 0.715 40 K HN -0.627 7.568 8.250 0.050 0.085 0.437 41 I N 0.919 121.385 120.570 -0.172 0.000 2.226 41 I HA -0.367 3.664 4.170 -0.231 0.000 0.245 41 I C 1.705 177.685 176.117 -0.228 0.000 1.100 41 I CA 3.127 64.259 61.300 -0.281 0.000 1.374 41 I CB -0.015 37.701 38.000 -0.472 0.000 1.057 41 I HN 0.414 8.411 8.210 -0.175 0.108 0.413 42 F N -3.524 116.462 119.950 0.059 0.000 2.797 42 F HA -0.029 4.810 4.527 0.521 0.000 0.302 42 F C 2.082 177.904 175.800 0.036 0.000 1.130 42 F CA 0.347 58.489 58.000 0.235 0.000 1.387 42 F CB -0.979 38.198 39.000 0.294 0.000 1.107 42 F HN -0.057 8.244 8.300 0.000 0.000 0.577 43 S N 0.220 115.936 115.700 0.027 0.000 2.428 43 S HA -0.072 4.610 4.470 0.014 -0.203 0.230 43 S C 1.824 176.319 174.600 -0.176 0.000 1.014 43 S CA 2.700 60.873 58.200 -0.045 0.000 0.957 43 S CB -0.124 63.051 63.200 -0.041 0.000 0.784 43 S HN -0.495 7.627 8.310 -0.013 0.181 0.499 44 K N 0.335 120.488 120.400 -0.413 0.000 2.283 44 K HA -0.172 3.985 4.320 -0.272 0.000 0.202 44 K C 1.067 177.405 176.600 -0.436 0.000 1.048 44 K CA 2.453 58.447 56.287 -0.489 0.000 0.948 44 K CB -0.692 31.438 32.500 -0.616 0.000 0.742 44 K HN -0.607 7.346 8.250 -0.494 0.000 0.458 45 F N -2.626 117.339 119.950 0.026 0.000 2.698 45 F HA 0.103 4.631 4.527 0.002 0.000 0.295 45 F C -0.508 175.172 175.800 -0.201 0.000 1.124 45 F CA -0.754 57.230 58.000 -0.026 0.000 1.426 45 F CB 0.454 39.451 39.000 -0.005 0.000 1.120 45 F HN -0.695 7.167 8.300 -0.679 0.031 0.583 46 G N -4.332 104.396 108.800 -0.121 0.000 2.441 46 G HA2 -0.151 3.665 3.960 -0.240 0.000 0.222 46 G HA3 -0.151 3.254 3.960 -0.924 0.000 0.222 46 G C -3.054 171.776 174.900 -0.116 0.000 1.254 46 G CA -0.042 44.854 45.100 -0.340 0.000 0.959 46 G HN -0.842 7.298 8.290 -0.059 0.115 0.474 47 K N 0.987 121.333 120.400 -0.091 0.000 2.463 47 K HA 0.453 4.784 4.320 0.019 0.000 0.255 47 K C -0.820 175.799 176.600 0.031 0.000 0.942 47 K CA -1.532 54.761 56.287 0.009 0.000 0.814 47 K CB 1.990 34.501 32.500 0.018 0.000 1.122 47 K HN 0.160 8.286 8.250 -0.205 0.000 0.425 48 I N 5.630 126.144 120.570 -0.094 0.000 2.588 48 I HA -0.154 3.770 4.170 -0.410 0.000 0.283 48 I C 0.070 176.098 176.117 -0.147 0.000 1.119 48 I CA 1.020 62.130 61.300 -0.316 0.000 1.419 48 I CB 0.117 37.726 38.000 -0.653 0.000 1.394 48 I HN 0.436 8.582 8.210 -0.107 0.000 0.562 49 T N 5.613 120.077 114.554 -0.150 0.000 2.978 49 T HA 0.055 4.384 4.350 -0.035 0.000 0.248 49 T C 0.089 174.711 174.700 -0.130 0.000 1.018 49 T CA -0.049 62.005 62.100 -0.076 0.000 1.026 49 T CB 1.429 70.288 68.868 -0.016 0.000 1.032 49 T HN 0.090 8.196 8.240 -0.224 0.000 0.485 50 N N 1.721 120.284 118.700 -0.229 0.000 2.258 50 N HA 0.253 4.779 4.740 -0.357 0.000 0.299 50 N C -2.601 172.619 175.510 -0.483 0.000 1.047 50 N CA -0.148 52.705 53.050 -0.329 0.000 0.814 50 N CB 3.520 41.908 38.487 -0.165 0.000 1.413 50 N HN -0.373 7.835 8.380 -0.288 0.000 0.478 51 D N -0.184 119.773 120.400 -0.738 0.000 2.891 51 D HA 0.355 4.907 4.640 -0.351 -0.122 0.224 51 D C -1.734 174.153 176.300 -0.688 0.000 1.321 51 D CA -0.350 53.355 54.000 -0.491 0.000 0.929 51 D CB 2.440 43.163 40.800 -0.129 0.000 1.551 51 D HN 0.122 7.866 8.370 -1.043 0.000 0.574 52 F N 1.793 121.777 119.950 0.057 0.000 2.547 52 F HA 0.336 4.968 4.527 0.176 0.000 0.316 52 F C -1.309 174.527 175.800 0.060 0.000 1.121 52 F CA -0.857 57.220 58.000 0.128 0.000 0.911 52 F CB 4.414 43.503 39.000 0.149 0.000 1.179 52 F HN 0.899 9.223 8.300 0.040 0.000 0.443 53 Y N 2.581 122.948 120.300 0.111 0.000 2.863 53 Y HA 0.367 4.902 4.550 -0.025 0.000 0.348 53 Y C -1.140 174.773 175.900 0.021 0.000 1.028 53 Y CA -3.476 54.637 58.100 0.022 0.000 1.213 53 Y CB -0.037 38.430 38.460 0.010 0.000 1.120 53 Y HN 0.474 9.021 8.280 0.444 0.000 0.598 54 P HA 0.046 4.515 4.420 0.082 0.000 0.273 54 P C -0.971 176.364 177.300 0.057 0.000 1.250 54 P CA -0.504 62.613 63.100 0.029 0.000 0.793 54 P CB 0.881 32.561 31.700 -0.032 0.000 1.011 55 E N -3.123 117.123 120.200 0.078 0.000 2.456 55 E HA 0.155 4.559 4.350 0.090 0.000 0.276 55 E C -1.224 175.424 176.600 0.080 0.000 0.981 55 E CA -0.888 55.563 56.400 0.084 0.000 0.814 55 E CB 3.479 33.227 29.700 0.080 0.000 1.382 55 E HN -0.080 8.326 8.360 0.077 0.000 0.459 56 E N 0.278 120.522 120.200 0.074 0.000 2.102 56 E HA 0.229 4.616 4.350 0.061 0.000 0.263 56 E C -0.151 176.479 176.600 0.050 0.000 0.894 56 E CA -1.010 55.428 56.400 0.062 0.000 0.746 56 E CB 0.915 30.653 29.700 0.063 0.000 1.129 56 E HN 0.149 8.553 8.360 0.074 0.000 0.416 57 D N 6.022 126.448 120.400 0.043 0.000 2.882 57 D HA -0.315 4.344 4.640 0.033 0.000 0.229 57 D C 0.055 176.377 176.300 0.036 0.000 1.167 57 D CA 0.953 54.975 54.000 0.035 0.000 0.759 57 D CB -0.379 40.439 40.800 0.030 0.000 1.088 57 D HN 0.906 9.302 8.370 0.043 0.000 0.425 58 G N -3.870 104.955 108.800 0.042 0.000 2.148 58 G HA2 -0.400 3.690 3.960 0.045 0.000 0.254 58 G HA3 -0.400 3.581 3.960 0.035 0.000 0.254 58 G C -1.216 173.710 174.900 0.043 0.000 0.981 58 G CA 0.101 45.226 45.100 0.042 0.000 0.670 58 G HN 0.096 8.380 8.290 0.047 0.035 0.528 59 K N -0.856 119.573 120.400 0.047 0.000 0.000 59 K HA 0.323 4.670 4.320 0.045 0.000 0.000 59 K C -0.415 176.222 176.600 0.061 0.000 0.000 59 K CA -1.913 54.403 56.287 0.049 0.000 0.000 59 K CB 1.376 33.903 32.500 0.043 0.000 0.000 59 K HN -0.019 8.074 8.250 0.049 0.186 0.000 60 T N -1.031 113.561 114.554 0.063 0.000 2.778 60 T HA -0.278 4.121 4.350 0.082 0.000 0.282 60 T C -0.172 174.582 174.700 0.088 0.000 0.983 60 T CA 0.668 62.814 62.100 0.076 0.000 1.193 60 T CB 0.188 69.099 68.868 0.072 0.000 0.938 60 T HN 0.058 8.331 8.240 0.055 0.000 0.523 61 K N 4.694 125.156 120.400 0.104 0.000 2.143 61 K HA -0.052 4.337 4.320 0.115 0.000 0.239 61 K C 0.187 176.867 176.600 0.133 0.000 1.048 61 K CA 0.405 56.762 56.287 0.116 0.000 0.867 61 K CB 1.037 33.601 32.500 0.106 0.000 1.088 61 K HN -0.461 7.853 8.250 0.107 0.000 0.510 62 G N -3.651 105.245 108.800 0.161 0.000 3.738 62 G HA2 0.173 4.264 3.960 0.178 0.000 0.241 62 G HA3 0.173 4.229 3.960 0.161 0.000 0.241 62 G C -2.372 172.683 174.900 0.258 0.000 1.068 62 G CA 0.076 45.286 45.100 0.185 0.000 0.899 62 G HN 0.545 8.942 8.290 0.178 0.000 0.519 63 Y N -0.381 119.964 120.300 0.076 0.000 2.571 63 Y HA 0.792 5.545 4.550 0.093 -0.146 0.341 63 Y C -2.917 172.982 175.900 -0.002 0.000 1.076 63 Y CA -1.775 56.362 58.100 0.061 0.000 1.029 63 Y CB 3.202 41.692 38.460 0.050 0.000 1.308 63 Y HN -0.863 7.527 8.280 0.183 0.000 0.461 64 I N -4.036 116.308 120.570 -0.376 0.000 3.174 64 I HA 0.496 4.190 4.170 -0.794 0.000 0.313 64 I C -2.911 173.055 176.117 -0.252 0.000 1.155 64 I CA -1.596 59.347 61.300 -0.595 0.000 0.977 64 I CB 4.464 42.016 38.000 -0.747 0.000 1.248 64 I HN -0.375 7.879 8.210 0.073 0.000 0.453 65 F N 2.648 122.417 119.950 -0.302 0.000 2.536 65 F HA 0.669 5.222 4.527 0.043 0.000 0.322 65 F C -3.045 172.794 175.800 0.065 0.000 1.144 65 F CA -2.599 55.389 58.000 -0.019 0.000 0.924 65 F CB 3.713 42.733 39.000 0.034 0.000 1.181 65 F HN 0.483 8.695 8.300 -0.147 0.000 0.438 66 L N 7.347 128.320 121.223 -0.418 0.000 2.386 66 L HA 0.568 4.730 4.340 -0.538 -0.145 0.271 66 L C -2.572 173.901 176.870 -0.662 0.000 0.993 66 L CA -0.916 53.593 54.840 -0.551 0.000 0.819 66 L CB 4.943 46.732 42.059 -0.451 0.000 1.294 66 L HN 0.627 8.767 8.230 -0.150 0.000 0.414 67 E N 3.030 122.864 120.200 -0.611 0.000 2.234 67 E HA 0.410 4.635 4.350 -0.208 0.000 0.266 67 E C -1.893 174.516 176.600 -0.318 0.000 0.877 67 E CA -1.731 54.460 56.400 -0.349 0.000 0.758 67 E CB 3.857 33.423 29.700 -0.224 0.000 1.170 67 E HN 0.187 8.094 8.360 -0.572 0.109 0.415 68 Y N 4.214 124.467 120.300 -0.080 0.000 2.374 68 Y HA 0.015 4.543 4.550 -0.036 0.000 0.322 68 Y C 0.720 176.644 175.900 0.041 0.000 1.275 68 Y CA -0.106 57.989 58.100 -0.009 0.000 1.307 68 Y CB 1.746 40.242 38.460 0.059 0.000 1.282 68 Y HN -0.114 8.279 8.280 0.189 0.000 0.509 69 A N -0.284 122.712 122.820 0.293 0.000 2.235 69 A HA -0.047 4.349 4.320 0.127 0.000 0.208 69 A C -1.081 176.589 177.584 0.145 0.000 1.172 69 A CA 0.763 52.914 52.037 0.190 0.000 0.786 69 A CB 0.423 19.533 19.000 0.183 0.000 0.804 69 A HN 0.785 9.166 8.150 0.385 0.000 0.479 70 S N -3.945 111.837 115.700 0.137 0.000 2.550 70 S HA 0.366 4.812 4.470 -0.039 0.000 0.270 70 S C -1.853 172.692 174.600 -0.091 0.000 1.145 70 S CA -1.811 56.346 58.200 -0.072 0.000 0.852 70 S CB 1.162 64.139 63.200 -0.372 0.000 1.119 70 S HN -0.692 7.703 8.310 0.272 0.078 0.465 71 P HA -0.091 4.434 4.420 -0.030 -0.123 0.215 71 P C 0.891 178.107 177.300 -0.140 0.000 1.157 71 P CA 2.084 65.137 63.100 -0.078 0.000 0.863 71 P CB 0.386 32.053 31.700 -0.055 0.000 0.787 72 A N -2.960 119.735 122.820 -0.208 0.000 2.131 72 A HA -0.199 4.037 4.320 -0.139 0.000 0.220 72 A C 1.279 178.733 177.584 -0.216 0.000 1.158 72 A CA 2.369 54.279 52.037 -0.213 0.000 0.665 72 A CB -1.188 17.676 19.000 -0.228 0.000 0.795 72 A HN 0.304 8.326 8.150 -0.214 0.000 0.460 73 H N -2.725 116.186 119.070 -0.265 0.000 2.370 73 H HA -0.053 4.249 4.556 -0.422 0.000 0.304 73 H C 1.932 176.723 175.328 -0.895 0.000 1.055 73 H CA 1.752 57.453 56.048 -0.579 0.000 1.373 73 H CB 0.252 29.618 29.762 -0.661 0.000 1.423 73 H HN -0.576 7.326 8.280 -0.330 0.180 0.533 74 A N -0.060 122.462 122.820 -0.496 0.000 1.845 74 A HA -0.230 3.945 4.320 -0.240 0.000 0.215 74 A C 1.986 179.467 177.584 -0.172 0.000 1.195 74 A CA 3.243 55.147 52.037 -0.223 0.000 0.616 74 A CB -0.839 18.201 19.000 0.066 0.000 0.832 74 A HN -0.455 7.538 8.150 -0.260 0.000 0.443 75 V N -5.038 114.798 119.914 -0.130 0.000 2.594 75 V HA -0.446 3.633 4.120 -0.068 0.000 0.253 75 V C 1.253 177.268 176.094 -0.131 0.000 1.069 75 V CA 3.822 66.063 62.300 -0.098 0.000 1.082 75 V CB -0.339 31.441 31.823 -0.071 0.000 0.680 75 V HN 0.077 8.193 8.190 -0.123 0.000 0.469 76 D N -0.157 120.130 120.400 -0.189 0.000 2.106 76 D HA -0.217 4.324 4.640 -0.165 0.000 0.203 76 D C 2.115 178.171 176.300 -0.407 0.000 0.977 76 D CA 2.831 56.690 54.000 -0.235 0.000 0.844 76 D CB 0.467 41.158 40.800 -0.182 0.000 1.002 76 D HN -0.411 7.792 8.370 -0.213 0.039 0.461 77 A N 0.686 123.183 122.820 -0.538 0.000 1.917 77 A HA -0.365 3.239 4.320 -1.194 0.000 0.219 77 A C 1.999 179.484 177.584 -0.165 0.000 1.182 77 A CA 3.228 54.937 52.037 -0.547 0.000 0.633 77 A CB -0.484 18.316 19.000 -0.333 0.000 0.819 77 A HN 0.243 7.977 8.150 -0.510 0.110 0.448 78 V N -3.098 116.756 119.914 -0.101 0.000 2.392 78 V HA -0.423 3.719 4.120 0.037 0.000 0.249 78 V C 0.957 177.027 176.094 -0.041 0.000 1.059 78 V CA 4.289 66.574 62.300 -0.024 0.000 1.051 78 V CB -0.057 31.755 31.823 -0.019 0.000 0.658 78 V HN -0.027 8.078 8.190 -0.142 0.000 0.455 79 K N -3.629 116.720 120.400 -0.086 0.000 2.444 79 K HA -0.084 4.215 4.320 -0.036 0.000 0.193 79 K C 0.228 176.789 176.600 -0.066 0.000 1.024 79 K CA 0.883 57.131 56.287 -0.064 0.000 1.077 79 K CB -0.080 32.383 32.500 -0.061 0.000 0.833 79 K HN -0.519 7.506 8.250 -0.136 0.143 0.517 80 N N -1.982 116.650 118.700 -0.112 0.000 2.419 80 N HA 0.126 4.881 4.740 0.025 0.000 0.216 80 N C -0.207 175.351 175.510 0.080 0.000 1.118 80 N CA 1.256 54.277 53.050 -0.048 0.000 0.850 80 N CB 2.262 40.596 38.487 -0.255 0.000 1.292 80 N HN -0.437 7.651 8.380 -0.161 0.195 0.467 81 A N -1.271 121.607 122.820 0.097 0.000 2.500 81 A HA 0.160 4.593 4.320 0.188 0.000 0.267 81 A C -1.542 176.055 177.584 0.021 0.000 1.290 81 A CA -0.667 51.478 52.037 0.180 0.000 0.928 81 A CB 1.240 20.457 19.000 0.362 0.000 1.066 81 A HN -0.015 8.163 8.150 0.048 0.000 0.516 82 D N -0.032 120.366 120.400 -0.004 0.000 2.449 82 D HA -0.329 4.262 4.640 -0.081 0.000 0.278 82 D C 0.382 176.641 176.300 -0.068 0.000 1.417 82 D CA 0.543 54.513 54.000 -0.051 0.000 1.192 82 D CB -1.352 39.440 40.800 -0.013 0.000 1.129 82 D HN -0.436 7.874 8.370 0.022 0.073 0.539 83 G N 3.079 111.764 108.800 -0.191 0.000 3.405 83 G HA2 -0.405 3.585 3.960 -0.015 0.000 0.676 83 G HA3 -0.405 3.574 3.960 0.032 0.000 0.676 83 G C -1.838 173.087 174.900 0.041 0.000 1.039 83 G CA -0.267 44.798 45.100 -0.058 0.000 0.855 83 G HN -0.327 7.673 8.290 -0.419 0.039 0.443 84 Y N 0.569 121.036 120.300 0.277 0.000 2.304 84 Y HA -0.080 4.488 4.550 0.030 0.000 0.327 84 Y C 0.863 176.922 175.900 0.264 0.000 1.209 84 Y CA -1.957 56.201 58.100 0.097 0.000 1.299 84 Y CB 0.582 38.845 38.460 -0.329 0.000 1.249 84 Y HN -0.187 8.015 8.280 -0.129 0.000 0.519 85 K N 4.033 124.610 120.400 0.295 0.000 2.997 85 K HA 0.049 4.526 4.320 0.263 0.000 0.249 85 K C -0.936 175.782 176.600 0.197 0.000 1.284 85 K CA -0.229 56.194 56.287 0.226 0.000 1.245 85 K CB -2.101 30.482 32.500 0.138 0.000 1.670 85 K HN 0.286 8.672 8.250 0.227 0.000 0.385 86 L N 0.440 121.843 121.223 0.301 0.000 2.450 86 L HA -0.186 4.227 4.340 0.123 0.000 0.224 86 L C -0.530 176.432 176.870 0.154 0.000 1.149 86 L CA 0.726 55.699 54.840 0.222 0.000 0.816 86 L CB 0.051 42.326 42.059 0.359 0.000 0.932 86 L HN -0.330 8.151 8.230 0.525 0.064 0.449 87 D N -2.864 117.617 120.400 0.135 0.000 2.956 87 D HA -0.255 4.422 4.640 0.061 0.000 0.240 87 D C -0.977 175.355 176.300 0.054 0.000 1.141 87 D CA 1.125 55.169 54.000 0.074 0.000 0.820 87 D CB -0.492 40.340 40.800 0.053 0.000 0.988 87 D HN -0.157 8.224 8.370 0.164 0.087 0.417 88 K N 0.793 121.218 120.400 0.041 0.000 2.572 88 K HA 0.232 4.558 4.320 0.010 0.000 0.234 88 K C 0.239 176.797 176.600 -0.069 0.000 1.374 88 K CA 0.510 56.801 56.287 0.007 0.000 0.771 88 K CB 0.123 32.653 32.500 0.050 0.000 1.738 88 K HN -0.135 8.143 8.250 0.047 0.000 0.388 89 Q N -2.711 117.001 119.800 -0.146 0.000 2.093 89 Q HA 0.073 4.232 4.340 -0.302 0.000 0.159 89 Q C -0.959 174.746 176.000 -0.492 0.000 0.589 89 Q CA 0.039 55.629 55.803 -0.354 0.000 0.849 89 Q CB 0.844 29.323 28.738 -0.432 0.000 1.103 89 Q HN -0.113 8.091 8.270 -0.110 0.000 0.346 90 H N 0.779 119.780 119.070 -0.115 0.000 2.569 90 H HA 0.369 4.864 4.556 -0.102 0.000 0.357 90 H C -0.218 174.935 175.328 -0.290 0.000 1.153 90 H CA -0.598 55.356 56.048 -0.156 0.000 1.193 90 H CB 1.268 30.941 29.762 -0.149 0.000 1.602 90 H HN -0.009 8.127 8.280 -0.241 0.000 0.523 91 T N 1.539 116.039 114.554 -0.090 0.000 2.813 91 T HA 0.015 4.269 4.350 -0.160 0.000 0.297 91 T C -0.096 174.416 174.700 -0.313 0.000 1.036 91 T CA 0.081 62.096 62.100 -0.142 0.000 1.044 91 T CB 0.828 69.714 68.868 0.031 0.000 0.993 91 T HN 0.065 8.313 8.240 0.013 0.000 0.535 92 F N -0.187 119.789 119.950 0.043 0.000 2.375 92 F HA 0.081 4.754 4.527 0.048 -0.117 0.317 92 F C -0.352 175.397 175.800 -0.086 0.000 1.124 92 F CA -0.444 57.553 58.000 -0.005 0.000 1.050 92 F CB 1.557 40.550 39.000 -0.011 0.000 1.314 92 F HN -0.032 8.482 8.300 0.358 0.000 0.511 93 R N -1.727 118.833 120.500 0.099 0.000 2.576 93 R HA 0.294 4.629 4.340 -0.009 0.000 0.283 93 R C -0.738 175.571 176.300 0.014 0.000 1.493 93 R CA -1.690 54.423 56.100 0.021 0.000 1.170 93 R CB 0.447 30.759 30.300 0.020 0.000 1.189 93 R HN -0.188 8.194 8.270 0.187 0.000 0.542 94 V N 6.257 126.139 119.914 -0.053 0.000 2.439 94 V HA 0.145 4.503 4.120 0.058 -0.203 0.271 94 V C -0.402 175.708 176.094 0.027 0.000 1.040 94 V CA 0.490 62.789 62.300 -0.001 0.000 1.002 94 V CB -0.535 31.282 31.823 -0.010 0.000 1.000 94 V HN 0.161 8.288 8.190 -0.105 0.000 0.477 95 N N 0.000 118.733 118.700 0.054 0.000 0.000 95 N HA 0.000 4.755 4.740 0.026 0.000 0.000 95 N CA 0.000 53.075 53.050 0.041 0.000 0.000 95 N CB 0.000 38.503 38.487 0.026 0.000 0.000 95 N HN 0.000 8.431 8.380 0.086 0.000 0.000