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 2kta_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQNLQGEWM KNYEELKSFV RKYRRFPKST EGNLGGWCHT QRKMRKQGKL DATA SEQUENCE PNDRRLLLDK IGFVWSLEHH HHHH 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 4.491 4.480 0.019 0.000 0.000 1 M C 0.000 176.311 176.300 0.018 0.000 0.000 1 M CA 0.000 55.313 55.300 0.022 0.000 0.000 1 M CB 0.000 32.613 32.600 0.022 0.000 0.000 2 N N -0.307 118.406 118.700 0.022 0.000 2.938 2 N HA 0.278 5.026 4.740 0.014 0.000 0.335 2 N C -0.663 174.860 175.510 0.022 0.000 1.358 2 N CA -0.230 52.831 53.050 0.018 0.000 0.812 2 N CB 0.716 39.214 38.487 0.018 0.000 1.233 2 N HN 0.016 8.412 8.380 0.027 0.000 0.593 3 Q N 0.410 120.222 119.800 0.020 0.000 2.050 3 Q HA -0.153 4.198 4.340 0.018 0.000 0.202 3 Q C 0.107 176.128 176.000 0.036 0.000 0.980 3 Q CA 1.639 57.456 55.803 0.022 0.000 0.840 3 Q CB 0.345 29.093 28.738 0.017 0.000 0.898 3 Q HN 0.411 8.691 8.270 0.016 0.000 0.424 4 N N -3.019 115.703 118.700 0.036 0.000 4.307 4 N HA -0.328 4.433 4.740 0.036 0.000 0.264 4 N C -0.658 174.881 175.510 0.048 0.000 0.892 4 N CA 1.187 54.263 53.050 0.044 0.000 0.997 4 N CB -0.330 38.193 38.487 0.060 0.000 0.808 4 N HN -0.263 8.134 8.380 0.029 0.000 0.600 5 L N -1.105 120.152 121.223 0.055 0.000 2.667 5 L HA 0.064 4.433 4.340 0.048 0.000 0.232 5 L C 0.407 177.326 176.870 0.082 0.000 1.138 5 L CA -0.102 54.772 54.840 0.056 0.000 0.921 5 L CB 0.129 42.215 42.059 0.046 0.000 1.180 5 L HN 0.160 8.424 8.230 0.057 0.000 0.487 6 Q N -0.920 118.945 119.800 0.109 0.000 2.296 6 Q HA 0.092 4.540 4.340 0.179 0.000 0.273 6 Q C 1.381 177.483 176.000 0.170 0.000 0.900 6 Q CA -0.548 55.363 55.803 0.180 0.000 0.993 6 Q CB -0.820 28.069 28.738 0.252 0.000 1.132 6 Q HN -0.262 7.981 8.270 0.098 0.086 0.439 7 G N 0.892 109.753 108.800 0.101 0.000 2.422 7 G HA2 -0.376 3.606 3.960 0.036 0.000 0.218 7 G HA3 -0.376 3.609 3.960 0.042 0.000 0.218 7 G C 0.462 175.396 174.900 0.056 0.000 1.146 7 G CA 1.423 46.557 45.100 0.057 0.000 0.769 7 G HN 0.413 8.659 8.290 0.088 0.097 0.547 8 E N 1.197 121.455 120.200 0.096 0.000 2.058 8 E HA -0.367 4.008 4.350 0.042 0.000 0.194 8 E C 0.994 177.673 176.600 0.131 0.000 0.997 8 E CA 2.991 59.450 56.400 0.098 0.000 0.801 8 E CB -0.200 29.584 29.700 0.140 0.000 0.746 8 E HN 0.082 8.506 8.360 0.107 0.000 0.450 9 W N -0.875 120.429 121.300 0.007 0.000 2.333 9 W HA -0.376 4.265 4.660 -0.032 0.000 0.316 9 W C 1.729 178.234 176.519 -0.023 0.000 1.215 9 W CA 1.759 59.104 57.345 -0.001 0.000 1.278 9 W CB -0.053 29.439 29.460 0.053 0.000 1.154 9 W HN -0.424 7.973 8.180 0.360 0.000 0.486 10 M N -0.045 119.423 119.600 -0.221 0.000 2.080 10 M HA -0.492 3.641 4.480 -0.577 0.000 0.260 10 M C 1.644 177.789 176.300 -0.259 0.000 1.068 10 M CA 3.274 58.371 55.300 -0.339 0.000 1.109 10 M CB -0.396 32.115 32.600 -0.148 0.000 1.342 10 M HN -0.105 8.197 8.290 0.020 0.000 0.405 11 K N -1.353 118.948 120.400 -0.166 0.000 2.025 11 K HA -0.360 3.875 4.320 -0.142 0.000 0.207 11 K C 2.573 179.042 176.600 -0.220 0.000 1.049 11 K CA 3.378 59.573 56.287 -0.153 0.000 0.933 11 K CB -0.242 32.200 32.500 -0.095 0.000 0.714 11 K HN -0.055 8.132 8.250 -0.106 0.000 0.438 12 N N -0.767 117.771 118.700 -0.269 0.000 2.188 12 N HA -0.243 4.290 4.740 -0.345 0.000 0.184 12 N C 2.084 177.319 175.510 -0.458 0.000 1.018 12 N CA 2.615 55.422 53.050 -0.406 0.000 0.858 12 N CB -0.229 37.876 38.487 -0.637 0.000 0.989 12 N HN 0.078 8.331 8.380 -0.211 0.000 0.426 13 Y N 1.517 121.402 120.300 -0.692 0.000 2.097 13 Y HA -0.469 3.695 4.550 -0.644 0.000 0.282 13 Y C 1.128 176.782 175.900 -0.410 0.000 1.152 13 Y CA 3.774 61.423 58.100 -0.752 0.000 1.136 13 Y CB 0.073 37.751 38.460 -1.303 0.000 0.975 13 Y HN 0.444 8.306 8.280 -0.523 0.104 0.498 14 E N -3.135 116.770 120.200 -0.492 0.000 2.204 14 E HA -0.444 3.536 4.350 -0.617 0.000 0.194 14 E C 1.963 178.382 176.600 -0.301 0.000 0.989 14 E CA 2.771 58.911 56.400 -0.434 0.000 0.824 14 E CB -0.808 28.742 29.700 -0.250 0.000 0.756 14 E HN -0.388 7.767 8.360 -0.341 0.000 0.477 15 E N 0.889 120.933 120.200 -0.260 0.000 2.072 15 E HA -0.231 4.048 4.350 -0.118 0.000 0.190 15 E C 2.341 178.872 176.600 -0.115 0.000 0.982 15 E CA 2.555 58.853 56.400 -0.170 0.000 0.803 15 E CB 0.223 29.810 29.700 -0.189 0.000 0.755 15 E HN -0.652 7.405 8.360 -0.294 0.126 0.453 16 L N -0.368 120.746 121.223 -0.182 0.000 2.179 16 L HA -0.181 4.194 4.340 0.059 0.000 0.208 16 L C 1.213 178.085 176.870 0.003 0.000 1.096 16 L CA 2.231 57.048 54.840 -0.040 0.000 0.779 16 L CB 0.006 42.020 42.059 -0.076 0.000 0.922 16 L HN 0.135 8.104 8.230 -0.288 0.089 0.443 17 K N 0.117 120.378 120.400 -0.232 0.000 2.032 17 K HA -0.464 3.738 4.320 -0.197 0.000 0.209 17 K C 1.955 178.498 176.600 -0.095 0.000 1.048 17 K CA 4.262 60.392 56.287 -0.263 0.000 0.927 17 K CB -0.134 32.027 32.500 -0.566 0.000 0.712 17 K HN 0.604 8.509 8.250 -0.391 0.110 0.441 18 S N -1.296 114.356 115.700 -0.080 0.000 2.406 18 S HA -0.229 4.205 4.470 -0.061 0.000 0.228 18 S C 1.531 176.151 174.600 0.035 0.000 1.020 18 S CA 3.196 61.375 58.200 -0.036 0.000 0.965 18 S CB -0.015 63.157 63.200 -0.047 0.000 0.798 18 S HN -0.511 7.722 8.310 -0.127 0.000 0.488 19 F N 2.334 122.271 119.950 -0.021 0.000 2.128 19 F HA -0.243 4.319 4.527 0.060 0.000 0.295 19 F C 0.853 176.741 175.800 0.147 0.000 1.100 19 F CA 3.438 61.481 58.000 0.073 0.000 1.260 19 F CB 0.642 39.692 39.000 0.083 0.000 1.009 19 F HN -0.605 7.706 8.300 0.215 0.118 0.476 20 V N -1.213 118.916 119.914 0.358 0.000 2.515 20 V HA -0.468 3.939 4.120 0.363 -0.068 0.250 20 V C 2.180 178.329 176.094 0.092 0.000 1.058 20 V CA 4.082 66.549 62.300 0.278 0.000 1.064 20 V CB -0.934 31.069 31.823 0.300 0.000 0.675 20 V HN 0.715 9.010 8.190 0.365 0.114 0.461 21 R N -0.964 119.552 120.500 0.026 0.000 2.200 21 R HA -0.249 4.083 4.340 -0.014 0.000 0.234 21 R C 0.773 177.009 176.300 -0.107 0.000 1.127 21 R CA 2.578 58.657 56.100 -0.035 0.000 0.989 21 R CB -0.466 29.804 30.300 -0.050 0.000 0.869 21 R HN -0.444 7.842 8.270 0.042 0.009 0.459 22 K N -2.540 117.746 120.400 -0.190 0.000 2.240 22 K HA -0.088 4.037 4.320 -0.325 0.000 0.202 22 K C 1.679 178.002 176.600 -0.461 0.000 1.053 22 K CA 2.079 58.125 56.287 -0.401 0.000 0.973 22 K CB 1.406 33.537 32.500 -0.615 0.000 0.924 22 K HN -0.495 7.473 8.250 -0.146 0.194 0.477 23 Y N -4.299 115.887 120.300 -0.190 0.000 2.535 23 Y HA 0.019 4.509 4.550 -0.101 0.000 0.264 23 Y C -0.932 174.964 175.900 -0.006 0.000 1.087 23 Y CA 0.546 58.580 58.100 -0.110 0.000 1.285 23 Y CB 1.942 40.313 38.460 -0.148 0.000 1.200 23 Y HN -0.090 8.097 8.280 -0.155 0.000 0.514 24 R N -1.383 119.226 120.500 0.182 0.000 2.288 24 R HA -0.359 4.120 4.340 0.158 -0.044 0.345 24 R C -1.010 175.366 176.300 0.127 0.000 1.094 24 R CA 0.775 56.957 56.100 0.136 0.000 0.897 24 R CB -2.006 28.321 30.300 0.045 0.000 2.636 24 R HN -0.238 7.995 8.270 0.149 0.126 0.491 25 R N 1.542 122.182 120.500 0.233 0.000 3.787 25 R HA -0.291 4.227 4.340 0.296 0.000 0.522 25 R C -2.175 174.325 176.300 0.334 0.000 0.298 25 R CA 0.959 57.112 56.100 0.089 0.000 1.623 25 R CB 0.311 30.313 30.300 -0.497 0.000 1.117 25 R HN 0.190 8.693 8.270 0.388 0.000 0.540 26 F N -2.548 117.548 119.950 0.244 0.000 2.564 26 F HA 0.398 5.024 4.527 0.166 0.000 0.368 26 F C -2.496 173.350 175.800 0.078 0.000 1.127 26 F CA -3.607 54.510 58.000 0.195 0.000 1.170 26 F CB -0.534 38.594 39.000 0.215 0.000 1.397 26 F HN 0.232 8.206 8.300 -0.544 0.000 0.493 27 P HA -0.094 4.287 4.420 -0.065 0.000 0.223 27 P C 0.087 177.419 177.300 0.053 0.000 1.151 27 P CA 0.938 64.035 63.100 -0.005 0.000 0.787 27 P CB 0.350 32.039 31.700 -0.018 0.000 0.788 28 K N -2.915 117.548 120.400 0.105 0.000 2.099 28 K HA -0.053 4.310 4.320 0.072 0.000 0.203 28 K C -0.242 176.457 176.600 0.165 0.000 1.047 28 K CA 0.149 56.497 56.287 0.102 0.000 0.963 28 K CB 0.365 32.905 32.500 0.065 0.000 0.759 28 K HN -0.035 8.244 8.250 0.130 0.049 0.451 29 S N -2.920 112.942 115.700 0.269 0.000 3.688 29 S HA -0.205 4.843 4.470 0.381 -0.349 0.561 29 S C -1.266 173.432 174.600 0.162 0.000 0.708 29 S CA 0.828 59.225 58.200 0.329 0.000 1.405 29 S CB -0.549 62.900 63.200 0.415 0.000 0.887 29 S HN 0.161 8.651 8.310 0.301 0.000 0.801 30 T N -1.433 113.158 114.554 0.061 0.000 3.332 30 T HA 0.138 4.514 4.350 0.044 0.000 0.304 30 T C 0.122 174.809 174.700 -0.021 0.000 0.971 30 T CA 0.262 62.380 62.100 0.030 0.000 0.954 30 T CB 0.396 69.288 68.868 0.040 0.000 1.175 30 T HN -0.205 8.051 8.240 0.025 0.000 0.519 31 E N 1.723 121.859 120.200 -0.106 0.000 2.444 31 E HA 0.060 4.373 4.350 -0.062 0.000 0.191 31 E C 1.113 177.628 176.600 -0.140 0.000 1.041 31 E CA -0.697 55.615 56.400 -0.147 0.000 0.883 31 E CB -0.854 28.655 29.700 -0.318 0.000 1.024 31 E HN -0.070 8.197 8.360 -0.155 0.000 0.470 32 G N 1.826 110.572 108.800 -0.091 0.000 5.206 32 G HA2 -0.523 3.411 3.960 -0.044 0.000 0.328 32 G HA3 -0.523 3.404 3.960 -0.055 0.000 0.328 32 G C 1.092 175.956 174.900 -0.059 0.000 1.382 32 G CA 1.351 46.414 45.100 -0.062 0.000 0.994 32 G HN 0.102 8.269 8.290 -0.068 0.082 0.800 33 N N 3.261 121.911 118.700 -0.084 0.000 2.062 33 N HA -0.151 4.585 4.740 -0.007 0.000 0.191 33 N C 1.949 177.438 175.510 -0.035 0.000 1.042 33 N CA 2.830 55.847 53.050 -0.055 0.000 0.845 33 N CB 0.090 38.524 38.487 -0.087 0.000 1.024 33 N HN -0.324 7.959 8.380 -0.104 0.035 0.424 34 L N -0.831 120.273 121.223 -0.197 0.000 2.141 34 L HA -0.238 4.115 4.340 0.022 0.000 0.209 34 L C 1.848 178.721 176.870 0.004 0.000 1.094 34 L CA 2.828 57.536 54.840 -0.221 0.000 0.763 34 L CB -0.617 40.925 42.059 -0.862 0.000 0.908 34 L HN -0.220 7.831 8.230 -0.298 0.000 0.437 35 G N -1.600 107.150 108.800 -0.082 0.000 2.440 35 G HA2 -0.430 3.776 3.960 0.378 0.000 0.218 35 G HA3 -0.430 3.590 3.960 0.099 0.000 0.218 35 G C 1.332 176.434 174.900 0.337 0.000 1.154 35 G CA 1.854 47.068 45.100 0.189 0.000 0.767 35 G HN 0.027 8.170 8.290 -0.224 0.013 0.552 36 G N 0.745 109.652 108.800 0.179 0.000 2.403 36 G HA2 -0.177 3.822 3.960 0.064 0.000 0.216 36 G HA3 -0.177 3.840 3.960 0.094 0.000 0.216 36 G C 0.101 175.160 174.900 0.266 0.000 1.154 36 G CA 0.867 46.060 45.100 0.155 0.000 0.784 36 G HN 0.106 8.456 8.290 0.100 0.000 0.538 37 W N 2.531 123.898 121.300 0.111 0.000 2.358 37 W HA -0.295 4.423 4.660 0.097 0.000 0.303 37 W C 1.194 177.809 176.519 0.159 0.000 1.208 37 W CA 4.374 61.790 57.345 0.120 0.000 1.274 37 W CB 0.085 29.609 29.460 0.106 0.000 1.138 37 W HN -0.172 8.180 8.180 0.397 0.066 0.515 38 C N -1.289 118.241 119.300 0.383 0.000 2.440 38 C HA -0.580 3.910 4.460 0.051 0.000 0.278 38 C C 1.919 176.951 174.990 0.069 0.000 1.295 38 C CA 4.250 63.395 59.018 0.212 0.000 1.738 38 C CB -0.519 27.458 27.740 0.394 0.000 1.987 38 C HN 0.514 8.968 8.230 0.551 0.106 0.492 39 H N -0.057 119.056 119.070 0.072 0.000 2.319 39 H HA -0.336 4.242 4.556 0.036 0.000 0.299 39 H C 2.194 177.504 175.328 -0.031 0.000 1.092 39 H CA 4.566 60.632 56.048 0.030 0.000 1.302 39 H CB -0.032 29.758 29.762 0.046 0.000 1.373 39 H HN -0.448 8.002 8.280 0.424 0.084 0.497 40 T N 1.505 116.092 114.554 0.054 0.000 2.821 40 T HA -0.423 3.916 4.350 -0.019 0.000 0.267 40 T C 1.918 176.517 174.700 -0.167 0.000 1.046 40 T CA 3.398 65.461 62.100 -0.062 0.000 1.139 40 T CB 0.014 68.824 68.868 -0.096 0.000 0.871 40 T HN -0.265 8.034 8.240 0.099 0.000 0.454 41 Q N 0.978 120.615 119.800 -0.272 0.000 2.224 41 Q HA -0.282 3.811 4.340 -0.411 0.000 0.203 41 Q C 2.150 178.061 176.000 -0.147 0.000 0.970 41 Q CA 2.664 58.263 55.803 -0.340 0.000 0.865 41 Q CB -0.681 27.760 28.738 -0.495 0.000 0.922 41 Q HN -0.213 7.785 8.270 -0.251 0.121 0.445 42 R N -1.858 118.588 120.500 -0.090 0.000 2.096 42 R HA -0.346 3.989 4.340 -0.008 0.000 0.240 42 R C 2.336 178.606 176.300 -0.051 0.000 1.139 42 R CA 2.561 58.634 56.100 -0.045 0.000 0.952 42 R CB -0.744 29.523 30.300 -0.054 0.000 0.854 42 R HN -0.193 7.999 8.270 -0.094 0.023 0.436 43 K N -0.823 119.539 120.400 -0.063 0.000 2.288 43 K HA -0.116 4.172 4.320 -0.053 0.000 0.201 43 K C 2.685 179.238 176.600 -0.078 0.000 1.048 43 K CA 2.414 58.664 56.287 -0.061 0.000 0.956 43 K CB -0.676 31.793 32.500 -0.051 0.000 0.746 43 K HN -0.563 7.647 8.250 -0.068 0.000 0.461 44 M N -0.163 119.376 119.600 -0.102 0.000 2.099 44 M HA -0.251 4.165 4.480 -0.108 0.000 0.262 44 M C 1.966 178.207 176.300 -0.098 0.000 1.067 44 M CA 2.602 57.833 55.300 -0.115 0.000 1.124 44 M CB -1.028 31.472 32.600 -0.166 0.000 1.353 44 M HN -0.661 7.405 8.290 -0.115 0.155 0.410 45 R N -1.147 119.306 120.500 -0.079 0.000 2.093 45 R HA -0.195 4.078 4.340 -0.113 0.000 0.224 45 R C 2.536 178.782 176.300 -0.090 0.000 1.101 45 R CA 2.538 58.588 56.100 -0.084 0.000 0.979 45 R CB -0.104 30.175 30.300 -0.035 0.000 0.877 45 R HN -0.417 7.813 8.270 -0.066 0.000 0.441 46 K N -0.758 119.597 120.400 -0.075 0.000 2.026 46 K HA -0.218 4.045 4.320 -0.094 0.000 0.208 46 K C 1.861 178.410 176.600 -0.085 0.000 1.048 46 K CA 2.467 58.705 56.287 -0.081 0.000 0.929 46 K CB -0.296 32.164 32.500 -0.066 0.000 0.713 46 K HN -0.406 7.806 8.250 -0.063 0.000 0.439 47 Q N -3.054 116.699 119.800 -0.078 0.000 2.187 47 Q HA -0.133 4.165 4.340 -0.070 0.000 0.199 47 Q C 0.742 176.694 176.000 -0.080 0.000 0.957 47 Q CA 0.842 56.601 55.803 -0.074 0.000 0.857 47 Q CB 1.128 29.826 28.738 -0.067 0.000 0.929 47 Q HN -0.072 8.036 8.270 -0.077 0.116 0.453 48 G N -1.398 107.348 108.800 -0.090 0.000 2.130 48 G HA2 -0.298 3.598 3.960 -0.107 0.000 0.216 48 G HA3 -0.298 3.608 3.960 -0.090 0.000 0.216 48 G C -0.392 174.455 174.900 -0.088 0.000 0.999 48 G CA 0.106 45.150 45.100 -0.094 0.000 0.686 48 G HN -0.173 7.955 8.290 -0.092 0.106 0.515 49 K N -2.780 117.568 120.400 -0.088 0.000 2.367 49 K HA 0.041 4.315 4.320 -0.076 0.000 0.194 49 K C 0.483 177.025 176.600 -0.097 0.000 1.027 49 K CA -0.571 55.666 56.287 -0.084 0.000 1.075 49 K CB 0.434 32.887 32.500 -0.078 0.000 0.845 49 K HN -0.375 7.821 8.250 -0.090 0.000 0.529 50 L N 3.069 124.227 121.223 -0.108 0.000 2.525 50 L HA 0.039 4.299 4.340 -0.134 0.000 0.278 50 L C -1.818 174.987 176.870 -0.109 0.000 1.218 50 L CA -1.369 53.400 54.840 -0.118 0.000 0.878 50 L CB 0.132 42.122 42.059 -0.115 0.000 1.127 50 L HN -0.770 7.330 8.230 -0.107 0.066 0.492 51 P HA 0.225 4.593 4.420 -0.087 0.000 0.287 51 P C -0.416 176.842 177.300 -0.069 0.000 1.281 51 P CA -0.783 62.255 63.100 -0.103 0.000 0.781 51 P CB 1.042 32.654 31.700 -0.146 0.000 0.903 52 N N 4.259 122.929 118.700 -0.050 0.000 2.289 52 N HA -0.392 4.330 4.740 -0.029 0.000 0.184 52 N C 1.215 176.738 175.510 0.022 0.000 1.016 52 N CA 3.592 56.629 53.050 -0.022 0.000 0.872 52 N CB 0.036 38.507 38.487 -0.027 0.000 0.973 52 N HN 0.619 8.966 8.380 -0.056 0.000 0.433 53 D N 0.142 120.547 120.400 0.009 0.000 2.097 53 D HA -0.212 4.465 4.640 0.061 0.000 0.197 53 D C 2.101 178.447 176.300 0.077 0.000 0.984 53 D CA 3.513 57.538 54.000 0.041 0.000 0.826 53 D CB -0.493 40.322 40.800 0.025 0.000 0.973 53 D HN 0.358 8.697 8.370 -0.018 0.020 0.460 54 R N 0.324 120.819 120.500 -0.009 0.000 2.081 54 R HA -0.255 4.129 4.340 0.073 0.000 0.235 54 R C 2.203 178.619 176.300 0.193 0.000 1.131 54 R CA 2.782 58.859 56.100 -0.037 0.000 0.960 54 R CB -0.395 29.681 30.300 -0.373 0.000 0.856 54 R HN -0.084 8.141 8.270 -0.075 0.000 0.436 55 R N -0.912 119.696 120.500 0.182 0.000 2.081 55 R HA -0.232 4.468 4.340 0.599 0.000 0.235 55 R C 2.357 178.914 176.300 0.429 0.000 1.131 55 R CA 2.886 59.202 56.100 0.360 0.000 0.960 55 R CB -0.301 30.067 30.300 0.114 0.000 0.856 55 R HN 0.064 8.195 8.270 0.074 0.183 0.436 56 L N -0.538 120.844 121.223 0.264 0.000 2.056 56 L HA -0.238 4.268 4.340 0.276 0.000 0.207 56 L C 1.668 178.706 176.870 0.279 0.000 1.078 56 L CA 3.043 58.032 54.840 0.247 0.000 0.749 56 L CB -0.007 42.144 42.059 0.153 0.000 0.901 56 L HN 0.323 8.468 8.230 0.182 0.194 0.433 57 L N -1.866 119.522 121.223 0.276 0.000 2.042 57 L HA -0.337 4.155 4.340 0.255 0.000 0.210 57 L C 2.374 179.517 176.870 0.456 0.000 1.076 57 L CA 3.555 58.578 54.840 0.306 0.000 0.749 57 L CB -0.608 41.538 42.059 0.145 0.000 0.893 57 L HN 0.100 8.479 8.230 0.248 0.000 0.432 58 L N -2.622 118.876 121.223 0.458 0.000 2.156 58 L HA -0.407 4.162 4.340 0.382 0.000 0.208 58 L C 1.459 178.532 176.870 0.338 0.000 1.095 58 L CA 3.850 58.910 54.840 0.367 0.000 0.770 58 L CB -0.612 41.546 42.059 0.164 0.000 0.914 58 L HN -0.516 7.987 8.230 0.455 0.000 0.439 59 D N 0.118 120.753 120.400 0.392 0.000 2.144 59 D HA -0.287 4.714 4.640 0.334 -0.160 0.199 59 D C 2.062 178.517 176.300 0.259 0.000 0.984 59 D CA 3.244 57.466 54.000 0.370 0.000 0.834 59 D CB 0.103 41.182 40.800 0.467 0.000 0.955 59 D HN -0.520 8.027 8.370 0.443 0.088 0.465 60 K N -1.493 119.056 120.400 0.248 0.000 2.211 60 K HA -0.185 4.233 4.320 0.165 0.000 0.203 60 K C 2.171 178.871 176.600 0.168 0.000 1.050 60 K CA 1.489 57.891 56.287 0.192 0.000 0.945 60 K CB -0.103 32.511 32.500 0.191 0.000 0.732 60 K HN -0.195 8.212 8.250 0.283 0.013 0.451 61 I N -8.991 111.694 120.570 0.191 0.000 3.428 61 I HA 0.117 4.347 4.170 0.100 0.000 0.286 61 I C 0.002 176.194 176.117 0.126 0.000 1.287 61 I CA -0.030 61.349 61.300 0.133 0.000 1.396 61 I CB 0.225 38.281 38.000 0.094 0.000 1.062 61 I HN -0.743 7.494 8.210 0.245 0.120 0.471 62 G N -2.174 106.716 108.800 0.150 0.000 2.143 62 G HA2 -0.307 3.710 3.960 0.095 0.000 0.175 62 G HA3 -0.307 3.705 3.960 0.087 0.000 0.175 62 G C -1.043 173.919 174.900 0.103 0.000 1.004 62 G CA -0.548 44.618 45.100 0.110 0.000 0.671 62 G HN -0.821 7.404 8.290 0.180 0.173 0.512 63 F N 2.844 122.774 119.950 -0.033 0.000 2.468 63 F HA 0.039 4.501 4.527 -0.109 0.000 0.356 63 F C -1.305 174.292 175.800 -0.339 0.000 1.167 63 F CA -0.320 57.578 58.000 -0.170 0.000 1.135 63 F CB 0.682 39.553 39.000 -0.216 0.000 1.197 63 F HN 0.093 8.554 8.300 0.269 0.000 0.569 64 V N 7.175 126.717 119.914 -0.621 0.000 2.583 64 V HA 0.032 4.022 4.120 -0.216 0.000 0.287 64 V C 0.087 175.775 176.094 -0.677 0.000 1.051 64 V CA -1.049 60.981 62.300 -0.450 0.000 1.010 64 V CB 2.009 33.691 31.823 -0.235 0.000 0.988 64 V HN -0.147 7.703 8.190 -0.566 0.000 0.478 65 W N 7.036 128.242 121.300 -0.156 0.000 2.640 65 W HA -0.035 4.539 4.660 -0.144 0.000 0.268 65 W C -0.299 176.168 176.519 -0.086 0.000 1.263 65 W CA 1.176 58.466 57.345 -0.093 0.000 1.344 65 W CB 0.004 29.483 29.460 0.033 0.000 1.093 65 W HN 0.444 8.715 8.180 0.153 0.000 0.603 66 S N -3.234 112.543 115.700 0.129 0.000 3.756 66 S HA -0.303 4.196 4.470 0.049 0.000 0.640 66 S C -0.487 174.179 174.600 0.110 0.000 2.059 66 S CA 1.133 59.373 58.200 0.067 0.000 2.224 66 S CB -0.453 62.745 63.200 -0.004 0.000 0.327 66 S HN -0.523 7.871 8.310 0.139 0.000 1.789 67 L N 2.036 123.305 121.223 0.076 0.000 2.426 67 L HA 0.146 4.566 4.340 0.134 0.000 0.255 67 L C -0.690 176.239 176.870 0.098 0.000 1.080 67 L CA -0.398 54.503 54.840 0.101 0.000 0.960 67 L CB -0.750 41.360 42.059 0.085 0.000 1.326 67 L HN 0.314 8.570 8.230 0.043 0.000 0.441 68 E N 0.304 120.578 120.200 0.124 0.000 2.122 68 E HA -0.116 4.281 4.350 0.077 0.000 0.190 68 E C 0.296 177.000 176.600 0.172 0.000 0.977 68 E CA 1.078 57.548 56.400 0.116 0.000 0.820 68 E CB 0.463 30.227 29.700 0.107 0.000 0.770 68 E HN 0.126 8.572 8.360 0.143 0.000 0.462 69 H N 0.808 119.943 119.070 0.107 0.000 2.872 69 H HA 0.102 4.730 4.556 0.119 0.000 0.273 69 H C -1.281 174.172 175.328 0.208 0.000 1.205 69 H CA -0.828 55.296 56.048 0.127 0.000 1.342 69 H CB -0.614 29.199 29.762 0.085 0.000 1.469 69 H HN -0.384 8.058 8.280 0.270 0.000 0.487 70 H N 8.111 127.098 119.070 -0.139 0.000 3.224 70 H HA -0.058 4.506 4.556 0.014 0.000 0.265 70 H C -0.798 174.460 175.328 -0.117 0.000 1.461 70 H CA -0.156 55.849 56.048 -0.072 0.000 1.509 70 H CB -0.696 29.044 29.762 -0.037 0.000 1.686 70 H HN 0.619 8.936 8.280 0.062 0.000 0.514 71 H N 7.066 126.008 119.070 -0.213 0.000 3.361 71 H HA 0.105 4.455 4.556 -0.343 0.000 0.386 71 H C -2.045 173.294 175.328 0.018 0.000 1.599 71 H CA 0.395 56.301 56.048 -0.237 0.000 1.641 71 H CB 1.086 30.641 29.762 -0.345 0.000 2.241 71 H HN -0.429 7.933 8.280 0.137 0.000 0.639 72 H N 3.040 122.150 119.070 0.067 0.000 2.517 72 H HA 0.326 5.011 4.556 0.215 0.000 0.317 72 H C -0.915 174.504 175.328 0.151 0.000 1.080 72 H CA -0.588 55.546 56.048 0.144 0.000 1.301 72 H CB 0.539 30.357 29.762 0.093 0.000 1.425 72 H HN 0.035 8.255 8.280 -0.100 0.000 0.471 73 H N 2.586 121.753 119.070 0.161 0.000 2.548 73 H HA -0.028 4.541 4.556 0.023 0.000 0.265 73 H C -0.200 175.227 175.328 0.165 0.000 0.969 73 H CA 0.290 56.403 56.048 0.107 0.000 1.155 73 H CB 0.641 30.479 29.762 0.126 0.000 1.394 73 H HN 0.545 9.065 8.280 0.400 0.000 0.570 74 H N 0.000 119.202 119.070 0.220 0.000 0.000 74 H HA 0.000 4.635 4.556 0.132 0.000 0.000 74 H CA 0.000 56.165 56.048 0.194 0.000 0.000 74 H CB 0.000 29.852 29.762 0.151 0.000 0.000 74 H HN 0.000 8.470 8.280 0.417 0.060 0.000