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 2jrr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTIQAPETKI VDKSRVACDG GEGALGHPRV WLQIPEDTGW VECPYCDCKY DATA SEQUENCE VLKGSKADAL EHHHHHH 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 T N 0.933 115.484 114.554 -0.005 0.000 3.160 2 T HA 0.107 4.455 4.350 -0.004 0.000 0.257 2 T C 0.193 174.888 174.700 -0.008 0.000 1.147 2 T CA 0.808 62.906 62.100 -0.005 0.000 1.064 2 T CB 0.066 68.933 68.868 -0.001 0.000 0.949 2 T HN 0.107 8.344 8.240 -0.004 0.000 0.526 3 I N -5.028 115.535 120.570 -0.011 0.000 4.048 3 I HA -0.478 3.682 4.170 -0.017 0.000 0.269 3 I C -1.237 174.869 176.117 -0.018 0.000 1.179 3 I CA 0.688 61.978 61.300 -0.016 0.000 1.565 3 I CB -2.492 35.498 38.000 -0.016 0.000 1.894 3 I HN -0.419 7.691 8.210 -0.010 0.094 0.403 4 Q N -4.168 115.623 119.800 -0.014 0.000 0.649 4 Q HA -0.483 3.853 4.340 -0.007 0.000 0.360 4 Q C -0.770 175.219 176.000 -0.018 0.000 1.072 4 Q CA 1.437 57.232 55.803 -0.014 0.000 0.348 4 Q CB -0.533 28.192 28.738 -0.021 0.000 5.452 4 Q HN -0.605 7.555 8.270 -0.011 0.104 0.368 5 A N -1.192 121.615 122.820 -0.021 0.000 2.872 5 A HA 0.410 4.711 4.320 -0.030 0.000 0.305 5 A C -2.786 174.771 177.584 -0.046 0.000 1.171 5 A CA -1.853 50.167 52.037 -0.028 0.000 0.782 5 A CB 0.967 19.957 19.000 -0.017 0.000 1.329 5 A HN 0.074 8.373 8.150 -0.020 -0.161 0.432 6 P HA -0.046 4.480 4.420 -0.092 -0.162 0.262 6 P C -1.409 175.835 177.300 -0.094 0.000 1.455 6 P CA -0.360 62.688 63.100 -0.086 0.000 1.217 6 P CB -1.033 30.611 31.700 -0.094 0.000 1.625 7 E N 4.773 124.908 120.200 -0.108 0.000 1.941 7 E HA 0.038 4.335 4.350 -0.088 0.000 0.275 7 E C -0.950 175.549 176.600 -0.168 0.000 1.113 7 E CA -1.144 55.185 56.400 -0.119 0.000 0.878 7 E CB 0.365 29.997 29.700 -0.112 0.000 1.070 7 E HN -0.175 8.120 8.360 -0.107 0.000 0.399 8 T N 10.096 124.576 114.554 -0.124 0.000 2.814 8 T HA 0.206 4.718 4.350 -0.140 -0.245 0.297 8 T C -0.357 174.291 174.700 -0.087 0.000 0.956 8 T CA 1.690 63.722 62.100 -0.112 0.000 1.123 8 T CB 0.455 69.278 68.868 -0.074 0.000 0.902 8 T HN 0.051 8.233 8.240 -0.097 0.000 0.528 9 K N 8.359 128.712 120.400 -0.078 0.000 2.565 9 K HA 0.271 4.599 4.320 0.015 0.000 0.249 9 K C -1.541 175.125 176.600 0.110 0.000 0.958 9 K CA -0.993 55.303 56.287 0.015 0.000 0.806 9 K CB 3.552 36.069 32.500 0.029 0.000 1.194 9 K HN 0.566 8.754 8.250 -0.104 0.000 0.434 10 I N 4.877 125.499 120.570 0.087 0.000 2.337 10 I HA 0.402 4.904 4.170 0.110 -0.266 0.291 10 I C 0.223 176.396 176.117 0.093 0.000 1.046 10 I CA -0.678 60.676 61.300 0.090 0.000 1.324 10 I CB 0.228 38.260 38.000 0.054 0.000 1.409 10 I HN 0.304 8.550 8.210 0.060 0.000 0.494 11 V N 7.955 127.929 119.914 0.100 0.000 2.732 11 V HA 0.177 4.327 4.120 0.051 0.000 0.310 11 V C -0.096 176.021 176.094 0.039 0.000 1.053 11 V CA -2.246 60.090 62.300 0.059 0.000 0.957 11 V CB 2.314 34.156 31.823 0.030 0.000 1.018 11 V HN 0.646 8.906 8.190 0.118 0.000 0.452 12 D N 2.976 123.390 120.400 0.023 0.000 2.183 12 D HA -0.256 4.398 4.640 0.023 0.000 0.205 12 D C -0.574 175.738 176.300 0.021 0.000 0.962 12 D CA 1.945 55.958 54.000 0.021 0.000 0.849 12 D CB 0.597 41.408 40.800 0.017 0.000 0.978 12 D HN 0.525 8.905 8.370 0.016 0.000 0.488 13 K N -1.576 118.836 120.400 0.020 0.000 2.139 13 K HA 0.190 4.526 4.320 0.026 0.000 0.243 13 K C -0.604 176.011 176.600 0.024 0.000 0.983 13 K CA -1.140 55.164 56.287 0.027 0.000 0.890 13 K CB 1.582 34.108 32.500 0.044 0.000 1.090 13 K HN -0.435 7.823 8.250 0.013 0.000 0.445 14 S N 0.015 115.733 115.700 0.030 0.000 2.377 14 S HA -0.190 4.294 4.470 0.023 0.000 0.223 14 S C -0.213 174.405 174.600 0.031 0.000 1.030 14 S CA 1.905 60.120 58.200 0.025 0.000 0.970 14 S CB 0.221 63.431 63.200 0.018 0.000 0.830 14 S HN 0.160 8.490 8.310 0.032 0.000 0.473 15 R N 1.187 121.729 120.500 0.069 0.000 2.216 15 R HA 0.151 4.732 4.340 0.093 -0.185 0.332 15 R C -0.737 175.631 176.300 0.114 0.000 1.056 15 R CA -0.464 55.717 56.100 0.136 0.000 0.901 15 R CB 0.346 30.778 30.300 0.219 0.000 1.039 15 R HN -0.496 7.819 8.270 0.074 0.000 0.456 16 V N 6.297 126.172 119.914 -0.065 0.000 2.417 16 V HA 0.137 4.051 4.120 -0.343 0.000 0.291 16 V C -1.255 174.464 176.094 -0.626 0.000 1.024 16 V CA -1.697 60.378 62.300 -0.375 0.000 0.861 16 V CB 1.473 32.925 31.823 -0.618 0.000 0.985 16 V HN 0.738 8.796 8.190 -0.038 0.109 0.436 17 A N 7.959 130.149 122.820 -1.051 0.000 2.906 17 A HA 0.076 3.478 4.320 -1.739 -0.125 0.289 17 A C -0.307 176.822 177.584 -0.760 0.000 1.675 17 A CA -0.564 50.614 52.037 -1.432 0.000 1.372 17 A CB -1.209 16.694 19.000 -1.828 0.000 1.091 17 A HN 0.508 8.101 8.150 -0.929 0.000 0.579 18 C N 2.621 121.587 119.300 -0.557 0.000 2.480 18 C HA 0.003 4.283 4.460 -0.299 0.000 0.344 18 C C -0.666 174.149 174.990 -0.292 0.000 1.380 18 C CA -0.475 58.349 59.018 -0.323 0.000 2.386 18 C CB 2.626 30.293 27.740 -0.121 0.000 2.210 18 C HN 0.301 8.187 8.230 -0.530 0.025 0.640 19 D N -0.757 119.466 120.400 -0.296 0.000 3.118 19 D HA 0.254 4.678 4.640 -0.359 0.000 0.222 19 D C -0.237 175.763 176.300 -0.500 0.000 1.470 19 D CA 0.510 54.212 54.000 -0.496 0.000 1.347 19 D CB 3.375 43.638 40.800 -0.894 0.000 1.221 19 D HN 0.563 8.811 8.370 -0.203 0.000 0.326 20 G N -1.351 107.165 108.800 -0.473 0.000 2.455 20 G HA2 0.021 3.941 3.960 -0.067 0.000 0.223 20 G HA3 0.021 3.820 3.960 -0.269 0.000 0.223 20 G C -1.547 173.476 174.900 0.205 0.000 1.226 20 G CA -0.277 44.728 45.100 -0.158 0.000 0.948 20 G HN -0.439 7.543 8.290 -0.513 0.000 0.478 21 G N -0.746 108.242 108.800 0.314 0.000 2.992 21 G HA2 0.115 4.241 3.960 0.231 0.000 0.195 21 G HA3 0.115 4.216 3.960 0.235 0.000 0.195 21 G C -1.481 173.533 174.900 0.191 0.000 2.032 21 G CA -0.552 44.707 45.100 0.266 0.000 0.831 21 G HN 0.019 8.442 8.290 0.222 0.000 0.647 22 E N 0.613 120.841 120.200 0.047 0.000 2.371 22 E HA -0.011 4.278 4.350 -0.101 0.000 0.257 22 E C 1.908 178.310 176.600 -0.331 0.000 1.134 22 E CA 0.208 56.549 56.400 -0.099 0.000 0.919 22 E CB 0.332 30.004 29.700 -0.046 0.000 1.025 22 E HN -0.547 7.862 8.360 0.081 0.000 0.438 23 G N 1.625 110.185 108.800 -0.400 0.000 2.556 23 G HA2 -0.288 3.200 3.960 -0.786 0.000 0.220 23 G HA3 -0.288 3.502 3.960 -0.283 0.000 0.220 23 G C 0.612 175.365 174.900 -0.246 0.000 1.156 23 G CA 2.295 47.130 45.100 -0.442 0.000 0.766 23 G HN 0.201 8.325 8.290 -0.277 0.000 0.583 24 A N -1.181 121.559 122.820 -0.132 0.000 2.235 24 A HA -0.053 4.233 4.320 -0.056 0.000 0.208 24 A C -0.297 177.271 177.584 -0.026 0.000 1.172 24 A CA 0.922 52.923 52.037 -0.061 0.000 0.786 24 A CB -0.330 18.649 19.000 -0.034 0.000 0.804 24 A HN 0.074 8.150 8.150 -0.123 0.000 0.479 25 L N -0.957 120.249 121.223 -0.029 0.000 3.096 25 L HA 0.308 4.698 4.340 0.083 0.000 0.247 25 L C -1.036 175.816 176.870 -0.030 0.000 1.321 25 L CA -1.134 53.738 54.840 0.054 0.000 1.044 25 L CB -0.983 41.150 42.059 0.123 0.000 1.434 25 L HN -0.375 7.581 8.230 -0.088 0.221 0.533 26 G N -1.288 107.457 108.800 -0.091 0.000 2.250 26 G HA2 -0.307 3.471 3.960 -0.302 0.000 0.189 26 G HA3 -0.307 3.356 3.960 -0.495 0.000 0.189 26 G C -1.614 173.319 174.900 0.054 0.000 1.298 26 G CA -0.394 44.572 45.100 -0.224 0.000 1.246 26 G HN -0.543 7.645 8.290 -0.049 0.072 0.513 27 H N -1.524 117.409 119.070 -0.229 0.000 2.882 27 H HA -0.128 4.335 4.556 -0.126 0.018 0.314 27 H C -1.616 173.655 175.328 -0.094 0.000 1.270 27 H CA 0.122 56.092 56.048 -0.130 0.000 1.165 27 H CB -1.941 27.768 29.762 -0.089 0.000 1.436 27 H HN -0.330 7.734 8.280 -0.184 0.106 0.431 28 P HA 0.060 4.485 4.420 0.009 0.000 0.275 28 P C -1.101 176.197 177.300 -0.004 0.000 1.310 28 P CA -0.323 62.770 63.100 -0.011 0.000 0.904 28 P CB 0.889 32.579 31.700 -0.017 0.000 1.381 29 R N -0.938 119.534 120.500 -0.047 0.000 1.880 29 R HA -0.366 4.008 4.340 -0.133 -0.114 0.387 29 R C -2.494 173.817 176.300 0.019 0.000 1.166 29 R CA 0.471 56.549 56.100 -0.036 0.000 0.844 29 R CB -1.493 28.840 30.300 0.054 0.000 2.694 29 R HN -0.063 8.084 8.270 -0.095 0.066 0.489 30 V N 0.656 120.525 119.914 -0.074 0.000 2.638 30 V HA 0.472 4.691 4.120 0.164 0.000 0.306 30 V C -2.101 173.951 176.094 -0.071 0.000 1.052 30 V CA -2.015 60.300 62.300 0.024 0.000 0.885 30 V CB 2.582 34.415 31.823 0.016 0.000 0.999 30 V HN 0.247 8.321 8.190 -0.193 0.000 0.424 31 W N 3.745 125.019 121.300 -0.044 0.000 2.294 31 W HA 0.493 5.354 4.660 -0.090 -0.254 0.314 31 W C -0.242 176.249 176.519 -0.046 0.000 1.044 31 W CA -1.155 56.154 57.345 -0.061 0.000 1.284 31 W CB 0.856 30.284 29.460 -0.054 0.000 1.231 31 W HN 0.022 8.449 8.180 0.412 0.000 0.419 32 L N 5.087 126.357 121.223 0.079 0.000 2.307 32 L HA 0.317 4.708 4.340 0.086 0.000 0.284 32 L C -0.977 175.922 176.870 0.048 0.000 1.023 32 L CA -0.988 53.889 54.840 0.063 0.000 0.810 32 L CB 1.835 43.926 42.059 0.054 0.000 1.231 32 L HN 0.613 8.815 8.230 -0.046 0.000 0.423 33 Q N 3.545 123.372 119.800 0.045 0.000 2.322 33 Q HA 0.052 4.538 4.340 0.039 -0.122 0.256 33 Q C -0.521 175.475 176.000 -0.007 0.000 0.960 33 Q CA -0.664 55.153 55.803 0.025 0.000 0.934 33 Q CB 0.068 28.815 28.738 0.015 0.000 1.200 33 Q HN 0.270 8.567 8.270 0.045 0.000 0.435 34 I N 7.778 128.346 120.570 -0.003 0.000 2.436 34 I HA 0.023 4.164 4.170 -0.047 0.000 0.289 34 I C -1.484 174.601 176.117 -0.053 0.000 1.083 34 I CA -1.897 59.390 61.300 -0.022 0.000 1.372 34 I CB -0.322 37.694 38.000 0.026 0.000 1.408 34 I HN 0.421 8.516 8.210 0.010 0.122 0.516 35 P HA 0.286 4.663 4.420 -0.073 0.000 0.287 35 P C -0.047 177.198 177.300 -0.092 0.000 1.294 35 P CA -0.844 62.191 63.100 -0.108 0.000 0.776 35 P CB 0.607 32.211 31.700 -0.160 0.000 0.889 36 E N 4.075 124.246 120.200 -0.048 0.000 2.331 36 E HA -0.395 3.948 4.350 -0.013 0.000 0.199 36 E C 0.905 177.487 176.600 -0.030 0.000 1.008 36 E CA 2.459 58.843 56.400 -0.025 0.000 0.843 36 E CB -0.592 29.101 29.700 -0.012 0.000 0.761 36 E HN 0.580 8.916 8.360 -0.040 0.000 0.507 37 D N -3.754 116.614 120.400 -0.053 0.000 2.218 37 D HA -0.162 4.462 4.640 -0.027 0.000 0.204 37 D C 0.962 177.234 176.300 -0.047 0.000 0.976 37 D CA 2.204 56.175 54.000 -0.048 0.000 0.853 37 D CB -0.213 40.549 40.800 -0.064 0.000 0.939 37 D HN 0.021 8.289 8.370 -0.065 0.063 0.481 38 T N -4.078 110.421 114.554 -0.093 0.000 3.105 38 T HA 0.200 4.573 4.350 0.038 0.000 0.257 38 T C -0.271 174.447 174.700 0.031 0.000 0.949 38 T CA -0.744 61.321 62.100 -0.059 0.000 0.959 38 T CB 2.575 71.299 68.868 -0.240 0.000 1.205 38 T HN -0.243 7.783 8.240 -0.133 0.135 0.496 39 G N -0.457 108.308 108.800 -0.058 0.000 2.184 39 G HA2 -0.122 3.862 3.960 0.040 0.000 0.206 39 G HA3 -0.122 3.927 3.960 0.148 0.000 0.206 39 G C -1.986 173.021 174.900 0.178 0.000 0.995 39 G CA -0.004 45.143 45.100 0.078 0.000 0.651 39 G HN 0.141 8.327 8.290 -0.174 0.000 0.511 40 W N -3.751 117.573 121.300 0.039 0.000 3.062 40 W HA 1.107 6.036 4.660 0.070 -0.227 0.336 40 W C -2.678 173.881 176.519 0.067 0.000 1.224 40 W CA -2.513 54.864 57.345 0.053 0.000 1.159 40 W CB 2.301 31.781 29.460 0.033 0.000 1.454 40 W HN -0.876 7.030 8.180 -0.457 0.000 0.569 41 V N -0.664 119.500 119.914 0.418 0.000 2.932 41 V HA 0.376 4.579 4.120 0.139 0.000 0.307 41 V C -2.422 173.941 176.094 0.447 0.000 1.147 41 V CA -2.060 60.427 62.300 0.312 0.000 0.951 41 V CB 3.883 35.803 31.823 0.161 0.000 1.031 41 V HN 0.435 8.919 8.190 0.490 0.000 0.426 42 E N 7.358 127.794 120.200 0.394 0.000 2.212 42 E HA 0.687 5.344 4.350 0.195 -0.189 0.268 42 E C -1.073 175.650 176.600 0.205 0.000 0.902 42 E CA -2.132 54.427 56.400 0.265 0.000 0.779 42 E CB 2.547 32.392 29.700 0.241 0.000 1.172 42 E HN 0.308 8.879 8.360 0.352 0.000 0.409 43 C N 4.573 123.976 119.300 0.172 0.000 2.264 43 C HA 0.428 5.008 4.460 0.201 0.000 0.322 43 C C -1.070 173.995 174.990 0.125 0.000 1.210 43 C CA -3.831 55.308 59.018 0.201 0.000 1.539 43 C CB 0.242 28.151 27.740 0.283 0.000 2.167 43 C HN 0.198 8.498 8.230 0.117 0.000 0.463 44 P HA 0.048 4.429 4.420 -0.066 0.000 0.259 44 P C -1.572 175.579 177.300 -0.249 0.000 1.307 44 P CA 0.807 63.819 63.100 -0.147 0.000 0.768 44 P CB -0.471 31.095 31.700 -0.224 0.000 1.199 45 Y N -0.813 119.513 120.300 0.042 0.000 2.269 45 Y HA -0.149 4.427 4.550 0.042 0.000 0.279 45 Y C 1.522 177.446 175.900 0.040 0.000 1.118 45 Y CA 2.908 61.036 58.100 0.048 0.000 1.145 45 Y CB -0.079 38.425 38.460 0.072 0.000 1.081 45 Y HN -0.859 7.436 8.280 0.218 0.117 0.501 46 C N -1.390 118.047 119.300 0.228 0.000 2.626 46 C HA -0.090 4.429 4.460 0.098 0.000 0.266 46 C C -0.541 174.474 174.990 0.041 0.000 1.317 46 C CA 0.365 59.450 59.018 0.112 0.000 1.716 46 C CB -0.288 27.515 27.740 0.104 0.000 1.819 46 C HN -0.071 8.266 8.230 0.298 0.072 0.578 47 D N -1.930 118.494 120.400 0.039 0.000 2.837 47 D HA -0.394 4.349 4.640 -0.000 -0.103 0.230 47 D C -1.066 175.192 176.300 -0.070 0.000 1.152 47 D CA 1.617 55.609 54.000 -0.013 0.000 0.736 47 D CB -2.122 38.660 40.800 -0.029 0.000 1.084 47 D HN -0.250 8.174 8.370 0.081 -0.006 0.429 48 C N -0.806 118.434 119.300 -0.100 0.000 2.662 48 C HA -0.199 4.232 4.460 -0.294 -0.147 0.402 48 C C -0.215 174.514 174.990 -0.435 0.000 1.397 48 C CA 0.249 59.072 59.018 -0.324 0.000 1.575 48 C CB -1.506 25.986 27.740 -0.414 0.000 2.406 48 C HN -0.125 8.056 8.230 -0.022 0.036 0.609 49 K N 7.162 127.348 120.400 -0.358 0.000 2.266 49 K HA 0.381 4.866 4.320 -0.041 -0.190 0.274 49 K C -1.193 175.291 176.600 -0.194 0.000 1.090 49 K CA -1.191 54.986 56.287 -0.183 0.000 0.925 49 K CB 1.162 33.583 32.500 -0.132 0.000 1.225 49 K HN 0.496 8.435 8.250 -0.309 0.125 0.458 50 Y N 7.012 127.383 120.300 0.118 0.000 2.404 50 Y HA 0.380 5.188 4.550 0.060 -0.222 0.344 50 Y C -0.239 175.744 175.900 0.138 0.000 0.995 50 Y CA -0.858 57.298 58.100 0.092 0.000 1.201 50 Y CB 0.343 38.838 38.460 0.059 0.000 1.151 50 Y HN 0.946 9.323 8.280 0.161 0.000 0.517 51 V N 4.169 124.220 119.914 0.229 0.000 2.481 51 V HA 0.403 4.865 4.120 0.259 -0.188 0.286 51 V C -0.633 175.551 176.094 0.150 0.000 1.042 51 V CA -1.451 60.967 62.300 0.197 0.000 0.928 51 V CB 1.534 33.436 31.823 0.132 0.000 0.986 51 V HN 0.817 8.997 8.190 0.178 0.116 0.462 52 L N 7.017 128.316 121.223 0.127 0.000 2.367 52 L HA 0.106 4.493 4.340 0.079 0.000 0.275 52 L C -1.034 175.874 176.870 0.063 0.000 1.129 52 L CA -0.879 54.010 54.840 0.082 0.000 0.839 52 L CB 1.124 43.219 42.059 0.061 0.000 1.133 52 L HN 0.802 9.118 8.230 0.145 0.000 0.453 53 K N 8.410 128.839 120.400 0.048 0.000 2.405 53 K HA -0.461 3.879 4.320 0.033 0.000 0.276 53 K C 0.375 176.989 176.600 0.024 0.000 1.099 53 K CA 1.655 57.961 56.287 0.033 0.000 1.120 53 K CB -0.442 32.074 32.500 0.025 0.000 0.877 53 K HN 0.226 8.505 8.250 0.048 0.000 0.472 54 G N 5.596 114.408 108.800 0.019 0.000 2.176 54 G HA2 -0.438 3.580 3.960 -0.000 0.000 0.253 54 G HA3 -0.438 3.526 3.960 0.005 0.000 0.253 54 G C -0.520 174.401 174.900 0.034 0.000 0.979 54 G CA -0.215 44.892 45.100 0.013 0.000 0.641 54 G HN 0.304 8.847 8.290 0.020 -0.241 0.530 55 S N 0.275 116.001 115.700 0.043 0.000 2.617 55 S HA -0.042 4.454 4.470 0.043 0.000 0.259 55 S C 1.376 176.010 174.600 0.057 0.000 1.301 55 S CA -0.789 57.441 58.200 0.051 0.000 0.984 55 S CB 1.152 64.389 63.200 0.061 0.000 0.954 55 S HN -0.385 7.783 8.310 0.044 0.169 0.572 56 K N 2.788 123.222 120.400 0.057 0.000 2.283 56 K HA -0.239 4.102 4.320 0.035 0.000 0.202 56 K C 1.085 177.726 176.600 0.069 0.000 1.048 56 K CA 2.688 59.005 56.287 0.050 0.000 0.948 56 K CB -0.189 32.337 32.500 0.044 0.000 0.742 56 K HN 0.749 9.030 8.250 0.053 0.000 0.458 57 A N -3.656 119.230 122.820 0.110 0.000 2.119 57 A HA -0.083 4.312 4.320 0.126 0.000 0.217 57 A C 0.160 177.793 177.584 0.082 0.000 1.153 57 A CA 1.622 53.742 52.037 0.137 0.000 0.692 57 A CB -0.138 19.021 19.000 0.264 0.000 0.799 57 A HN -0.707 7.490 8.150 0.115 0.022 0.458 58 D N -2.104 118.335 120.400 0.066 0.000 2.491 58 D HA 0.081 4.740 4.640 0.033 0.000 0.228 58 D C -0.233 176.080 176.300 0.022 0.000 1.183 58 D CA -0.745 53.278 54.000 0.038 0.000 0.827 58 D CB -0.030 40.793 40.800 0.037 0.000 0.989 58 D HN -0.530 7.698 8.370 0.071 0.185 0.494 59 A N -1.419 121.415 122.820 0.023 0.000 2.337 59 A HA 0.101 4.433 4.320 0.020 0.000 0.227 59 A C -1.032 176.568 177.584 0.027 0.000 1.259 59 A CA 0.123 52.161 52.037 0.001 0.000 0.870 59 A CB -0.096 18.873 19.000 -0.052 0.000 0.927 59 A HN -0.685 7.386 8.150 0.031 0.098 0.497 60 L N -2.491 118.751 121.223 0.031 0.000 2.777 60 L HA -0.066 4.336 4.340 0.104 0.000 0.195 60 L C 1.572 178.451 176.870 0.015 0.000 1.190 60 L CA -0.257 54.614 54.840 0.051 0.000 0.933 60 L CB 0.065 42.139 42.059 0.026 0.000 1.758 60 L HN -0.645 7.504 8.230 0.017 0.091 0.515 61 E N -3.609 116.603 120.200 0.020 0.000 4.052 61 E HA -0.294 4.098 4.350 0.071 0.000 0.197 61 E C -0.590 176.082 176.600 0.119 0.000 1.231 61 E CA 2.335 58.745 56.400 0.016 0.000 2.254 61 E CB -0.816 28.793 29.700 -0.152 0.000 1.844 61 E HN 0.550 8.931 8.360 0.034 0.000 0.340 62 H N -0.460 118.694 119.070 0.140 0.000 3.112 62 H HA 0.303 4.922 4.556 0.106 0.000 0.347 62 H C -1.637 173.873 175.328 0.303 0.000 1.188 62 H CA -0.853 55.289 56.048 0.157 0.000 1.240 62 H CB 0.978 30.795 29.762 0.091 0.000 1.920 62 H HN -0.040 8.034 8.280 -0.278 0.039 0.535 63 H N 0.835 120.022 119.070 0.194 0.000 2.548 63 H HA 0.102 4.757 4.556 0.165 0.000 0.366 63 H C 0.046 175.538 175.328 0.274 0.000 1.433 63 H CA -0.205 55.936 56.048 0.155 0.000 1.443 63 H CB 1.161 30.938 29.762 0.025 0.000 1.594 63 H HN 0.305 8.775 8.280 0.317 0.000 0.608 64 H N -2.941 116.264 119.070 0.225 0.000 1.829 64 H HA -0.067 4.597 4.556 0.180 0.000 0.154 64 H C -0.662 174.763 175.328 0.162 0.000 0.995 64 H CA -0.003 56.149 56.048 0.173 0.000 0.966 64 H CB 0.688 30.531 29.762 0.136 0.000 0.844 64 H HN 0.147 8.359 8.280 -0.114 0.000 0.340 65 H N 0.579 119.323 119.070 -0.543 0.000 3.612 65 H HA -0.275 3.927 4.556 -0.591 0.000 0.212 65 H C -0.551 174.418 175.328 -0.598 0.000 1.041 65 H CA 0.371 56.125 56.048 -0.490 0.000 1.205 65 H CB -0.945 28.634 29.762 -0.306 0.000 1.159 65 H HN 0.378 7.863 8.280 -1.326 0.000 0.323 66 H N -3.401 115.649 119.070 -0.033 0.000 1.453 66 H HA -0.407 4.183 4.556 0.057 0.000 0.091 66 H C -0.979 174.309 175.328 -0.067 0.000 2.422 66 H CA 0.649 56.659 56.048 -0.064 0.000 1.900 66 H CB -0.944 28.703 29.762 -0.192 0.000 2.256 66 H HN 0.326 8.610 8.280 0.137 0.079 0.961 67 H N 0.000 119.197 119.070 0.212 0.000 2.539 67 H HA 0.000 4.600 4.556 0.073 0.000 0.296 67 H CA 0.000 56.124 56.048 0.126 0.000 1.023 67 H CB 0.000 29.825 29.762 0.106 0.000 1.292 67 H HN 0.000 8.293 8.280 0.022 0.000 0.496