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 2gqv_1_A DATA FIRST_RESID 20 DATA SEQUENCE SNATFGMGDR VRKKSGAAWQ GQIVGWYCTN LTPEGYAVES EAHPGSVQIY DATA SEQUENCE PVAALERIN 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 20 S HA 0.000 4.434 4.470 -0.061 0.000 0.327 20 S C 0.000 174.576 174.600 -0.040 0.000 1.055 20 S CA 0.000 58.158 58.200 -0.069 0.000 1.107 20 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 21 N N 3.259 121.943 118.700 -0.028 0.000 2.413 21 N HA 0.024 4.753 4.740 -0.019 0.000 0.207 21 N C -1.346 174.160 175.510 -0.007 0.000 1.206 21 N CA 0.104 53.145 53.050 -0.016 0.000 0.832 21 N CB 0.506 38.988 38.487 -0.008 0.000 1.037 21 N HN -0.055 8.308 8.380 -0.029 0.000 0.467 22 A N -1.036 121.783 122.820 -0.002 0.000 2.498 22 A HA -0.123 4.254 4.320 0.096 0.000 0.239 22 A C 0.793 178.383 177.584 0.010 0.000 1.068 22 A CA 0.538 52.611 52.037 0.060 0.000 0.766 22 A CB 0.600 19.669 19.000 0.115 0.000 1.003 22 A HN -0.290 7.820 8.150 -0.023 0.026 0.497 23 T N 4.111 118.629 114.554 -0.059 0.000 2.812 23 T HA -0.177 4.011 4.350 -0.270 0.000 0.264 23 T C -0.023 174.381 174.700 -0.494 0.000 1.042 23 T CA 3.250 65.118 62.100 -0.387 0.000 1.140 23 T CB 0.428 68.874 68.868 -0.703 0.000 0.870 23 T HN 0.179 8.765 8.240 0.056 -0.312 0.445 24 F N -0.955 118.951 119.950 -0.075 0.000 2.556 24 F HA 0.263 4.827 4.527 -0.121 -0.109 0.327 24 F C 0.002 175.790 175.800 -0.020 0.000 1.059 24 F CA -1.824 56.065 58.000 -0.187 0.000 0.953 24 F CB 2.423 41.089 39.000 -0.557 0.000 1.227 24 F HN -0.843 7.308 8.300 -0.248 0.000 0.478 25 G N -0.964 107.955 108.800 0.199 0.000 2.568 25 G HA2 0.332 4.393 3.960 0.169 0.000 0.313 25 G HA3 0.332 4.358 3.960 0.110 0.000 0.313 25 G C -1.801 173.181 174.900 0.136 0.000 1.227 25 G CA -1.647 43.543 45.100 0.151 0.000 0.979 25 G HN 0.253 9.001 8.290 0.199 -0.338 0.486 26 M N 0.134 119.809 119.600 0.125 0.000 2.261 26 M HA -0.568 4.110 4.480 0.135 -0.117 0.350 26 M C 1.742 178.085 176.300 0.071 0.000 1.343 26 M CA 0.726 56.092 55.300 0.109 0.000 1.003 26 M CB -1.490 31.166 32.600 0.092 0.000 1.848 26 M HN 0.189 8.549 8.290 0.117 0.000 0.456 27 G N 4.967 113.803 108.800 0.060 0.000 2.241 27 G HA2 -0.427 3.704 3.960 0.033 0.000 0.244 27 G HA3 -0.427 3.552 3.960 0.032 0.000 0.244 27 G C -0.186 174.719 174.900 0.008 0.000 0.998 27 G CA -0.351 44.769 45.100 0.033 0.000 0.621 27 G HN 0.713 9.047 8.290 0.074 0.000 0.519 28 D N 2.218 122.618 120.400 -0.001 0.000 2.472 28 D HA -0.081 4.541 4.640 -0.028 0.000 0.237 28 D C -0.852 175.391 176.300 -0.096 0.000 1.141 28 D CA 1.310 55.281 54.000 -0.049 0.000 0.875 28 D CB 0.382 41.143 40.800 -0.065 0.000 1.192 28 D HN -0.420 7.888 8.370 0.020 0.073 0.450 29 R N 2.986 123.429 120.500 -0.095 0.000 2.234 29 R HA 0.350 4.807 4.340 -0.093 -0.173 0.324 29 R C -0.913 175.284 176.300 -0.172 0.000 1.054 29 R CA 0.086 56.123 56.100 -0.105 0.000 0.912 29 R CB 0.778 31.035 30.300 -0.072 0.000 1.030 29 R HN 0.449 8.675 8.270 -0.073 0.000 0.455 30 V N 0.344 120.144 119.914 -0.190 0.000 3.102 30 V HA 1.112 5.232 4.120 -0.254 -0.153 0.312 30 V C -2.442 173.577 176.094 -0.124 0.000 1.135 30 V CA -3.468 58.681 62.300 -0.252 0.000 1.022 30 V CB 4.413 35.936 31.823 -0.501 0.000 1.056 30 V HN 0.727 8.832 8.190 -0.141 0.000 0.436 31 R N -2.939 117.497 120.500 -0.107 0.000 2.808 31 R HA 0.868 5.372 4.340 -0.018 -0.176 0.272 31 R C -0.722 175.541 176.300 -0.061 0.000 0.995 31 R CA -2.523 53.546 56.100 -0.053 0.000 0.917 31 R CB 4.311 34.581 30.300 -0.050 0.000 1.217 31 R HN 0.534 8.724 8.270 -0.133 0.000 0.471 32 K N 2.005 122.366 120.400 -0.066 0.000 2.451 32 K HA -0.026 4.377 4.320 -0.165 -0.182 0.280 32 K C 0.942 177.508 176.600 -0.057 0.000 1.020 32 K CA 0.492 56.705 56.287 -0.123 0.000 1.008 32 K CB -0.304 32.092 32.500 -0.173 0.000 0.917 32 K HN -0.063 8.174 8.250 -0.023 0.000 0.478 33 K N 3.189 123.566 120.400 -0.039 0.000 2.097 33 K HA -0.179 4.293 4.320 -0.007 -0.157 0.205 33 K C 0.566 177.160 176.600 -0.010 0.000 1.050 33 K CA 2.271 58.551 56.287 -0.011 0.000 0.938 33 K CB 0.589 33.093 32.500 0.008 0.000 0.718 33 K HN 0.152 8.375 8.250 -0.046 0.000 0.442 34 S N -5.648 110.043 115.700 -0.015 0.000 2.625 34 S HA 0.113 4.583 4.470 -0.000 0.000 0.271 34 S C -0.980 173.619 174.600 -0.002 0.000 1.161 34 S CA -0.770 57.429 58.200 -0.003 0.000 0.820 34 S CB 2.438 65.641 63.200 0.005 0.000 1.137 34 S HN -0.725 7.568 8.310 -0.029 0.000 0.470 35 G N 0.719 109.525 108.800 0.010 0.000 2.574 35 G HA2 -0.353 3.621 3.960 0.023 0.000 0.286 35 G HA3 -0.353 3.620 3.960 0.021 0.000 0.286 35 G C -1.060 173.857 174.900 0.030 0.000 1.212 35 G CA -0.337 44.775 45.100 0.020 0.000 0.979 35 G HN -0.040 8.257 8.290 0.011 0.000 0.557 36 A N 1.809 124.656 122.820 0.045 0.000 2.546 36 A HA -0.085 4.284 4.320 0.081 0.000 0.243 36 A C -0.740 176.894 177.584 0.083 0.000 1.063 36 A CA 0.208 52.292 52.037 0.079 0.000 0.757 36 A CB 0.588 19.653 19.000 0.108 0.000 0.991 36 A HN 0.001 8.178 8.150 0.045 0.000 0.503 37 A N 1.879 124.769 122.820 0.116 0.000 2.322 37 A HA 0.066 4.428 4.320 0.070 0.000 0.269 37 A C -1.270 176.479 177.584 0.275 0.000 1.094 37 A CA -0.107 52.000 52.037 0.117 0.000 0.807 37 A CB 1.153 20.194 19.000 0.068 0.000 1.047 37 A HN 0.101 8.322 8.150 0.119 0.000 0.487 38 W N -0.595 120.670 121.300 -0.057 0.000 3.419 38 W HA 0.094 4.772 4.660 0.031 0.000 0.298 38 W C -2.929 173.563 176.519 -0.045 0.000 1.260 38 W CA -0.112 57.226 57.345 -0.012 0.000 1.199 38 W CB 2.682 32.160 29.460 0.029 0.000 1.349 38 W HN -0.112 8.155 8.180 0.146 0.000 0.557 39 Q N 3.729 123.345 119.800 -0.308 0.000 2.327 39 Q HA 0.852 5.346 4.340 -0.071 -0.196 0.265 39 Q C -2.225 173.619 176.000 -0.259 0.000 0.993 39 Q CA -0.580 55.110 55.803 -0.189 0.000 0.885 39 Q CB 3.449 32.093 28.738 -0.157 0.000 1.379 39 Q HN 0.237 8.071 8.270 -0.726 0.000 0.408 40 G N 2.907 111.640 108.800 -0.113 0.000 2.367 40 G HA2 0.157 4.220 3.960 -0.103 0.000 0.272 40 G HA3 0.157 4.288 3.960 -0.095 -0.227 0.272 40 G C -3.124 171.765 174.900 -0.018 0.000 1.271 40 G CA 0.846 45.896 45.100 -0.083 0.000 0.893 40 G HN 0.389 8.638 8.290 -0.068 0.000 0.485 41 Q N -0.229 119.580 119.800 0.016 0.000 2.230 41 Q HA 0.687 5.224 4.340 -0.013 -0.204 0.253 41 Q C 0.219 176.263 176.000 0.073 0.000 0.919 41 Q CA -1.442 54.374 55.803 0.022 0.000 0.908 41 Q CB 2.326 31.078 28.738 0.023 0.000 1.245 41 Q HN -0.333 7.950 8.270 0.022 0.000 0.437 42 I N 3.797 124.394 120.570 0.046 0.000 2.668 42 I HA -0.176 4.258 4.170 0.167 -0.164 0.285 42 I C 0.847 177.054 176.117 0.151 0.000 1.168 42 I CA 1.002 62.374 61.300 0.120 0.000 1.424 42 I CB -1.385 36.667 38.000 0.087 0.000 1.377 42 I HN 0.446 8.653 8.210 -0.005 0.000 0.560 43 V N 3.321 123.351 119.914 0.193 0.000 3.398 43 V HA 0.499 4.706 4.120 0.145 0.000 0.298 43 V C -0.774 175.437 176.094 0.195 0.000 1.496 43 V CA -1.948 60.453 62.300 0.169 0.000 1.044 43 V CB 1.065 32.971 31.823 0.140 0.000 0.880 43 V HN 0.466 8.791 8.190 0.225 0.000 0.443 44 G N 0.070 109.034 108.800 0.274 0.000 2.340 44 G HA2 -0.012 4.125 3.960 0.295 0.000 0.299 44 G HA3 -0.012 4.102 3.960 0.256 0.000 0.299 44 G C -3.436 171.732 174.900 0.447 0.000 1.291 44 G CA 0.619 45.905 45.100 0.310 0.000 0.841 44 G HN -0.891 7.590 8.290 0.318 0.000 0.500 45 W N -0.049 121.335 121.300 0.139 0.000 3.137 45 W HA 0.595 5.392 4.660 -0.034 -0.157 0.324 45 W C -2.609 173.980 176.519 0.117 0.000 1.253 45 W CA -1.025 56.337 57.345 0.028 0.000 1.183 45 W CB 3.443 32.866 29.460 -0.063 0.000 1.424 45 W HN -0.022 8.417 8.180 0.432 0.000 0.566 46 Y N -0.465 119.163 120.300 -1.119 0.000 2.638 46 Y HA 0.402 4.217 4.550 -1.225 0.000 0.335 46 Y C -3.193 171.807 175.900 -1.501 0.000 1.155 46 Y CA -1.458 55.925 58.100 -1.194 0.000 1.046 46 Y CB 2.487 40.627 38.460 -0.533 0.000 1.303 46 Y HN 0.096 7.495 8.280 -1.302 0.100 0.460 47 C N 3.555 122.222 119.300 -1.055 0.000 2.607 47 C HA 0.822 4.985 4.460 -0.775 -0.168 0.350 47 C C -1.431 173.372 174.990 -0.311 0.000 1.101 47 C CA -1.517 57.060 59.018 -0.734 0.000 1.282 47 C CB 0.964 28.366 27.740 -0.565 0.000 1.825 47 C HN 0.238 8.051 8.230 -0.695 0.000 0.460 48 T N 5.486 119.909 114.554 -0.218 0.000 2.864 48 T HA 0.363 4.667 4.350 -0.077 0.000 0.289 48 T C -0.701 173.949 174.700 -0.082 0.000 1.082 48 T CA -2.449 59.595 62.100 -0.093 0.000 1.009 48 T CB 2.712 71.562 68.868 -0.029 0.000 1.234 48 T HN 0.271 8.224 8.240 -0.289 0.113 0.526 49 N N -0.102 118.570 118.700 -0.047 0.000 2.166 49 N HA -0.224 4.493 4.740 -0.038 0.000 0.186 49 N C 1.167 176.655 175.510 -0.038 0.000 1.019 49 N CA 3.062 56.091 53.050 -0.036 0.000 0.856 49 N CB -0.406 38.068 38.487 -0.022 0.000 0.993 49 N HN 0.342 8.700 8.380 -0.037 0.000 0.426 50 L N -2.101 119.103 121.223 -0.033 0.000 2.179 50 L HA 0.019 4.347 4.340 -0.021 0.000 0.208 50 L C 0.006 176.851 176.870 -0.041 0.000 1.096 50 L CA 1.967 56.792 54.840 -0.025 0.000 0.779 50 L CB 0.814 42.867 42.059 -0.010 0.000 0.922 50 L HN -0.629 7.584 8.230 -0.029 0.000 0.443 51 T N -0.262 114.244 114.554 -0.080 0.000 3.317 51 T HA 0.366 4.642 4.350 -0.124 0.000 0.361 51 T C -1.905 172.633 174.700 -0.271 0.000 1.499 51 T CA -2.492 59.511 62.100 -0.161 0.000 1.529 51 T CB 0.871 69.636 68.868 -0.172 0.000 0.997 51 T HN -0.419 7.652 8.240 -0.078 0.121 0.624 52 P HA -0.022 4.429 4.420 -0.177 -0.136 0.230 52 P C -0.651 176.521 177.300 -0.213 0.000 1.158 52 P CA 0.829 63.829 63.100 -0.167 0.000 0.769 52 P CB 0.339 31.996 31.700 -0.072 0.000 0.807 53 E N -0.762 119.274 120.200 -0.273 0.000 2.409 53 E HA 0.173 4.330 4.350 -0.322 0.000 0.259 53 E C -2.178 174.122 176.600 -0.500 0.000 0.932 53 E CA -0.962 55.263 56.400 -0.292 0.000 0.809 53 E CB 1.000 30.675 29.700 -0.042 0.000 1.341 53 E HN -0.755 7.405 8.360 -0.252 0.049 0.405 54 G N 4.415 112.597 108.800 -1.030 0.000 2.533 54 G HA2 0.825 4.583 3.960 -0.522 0.000 0.304 54 G HA3 0.825 3.636 3.960 -1.915 0.000 0.304 54 G C -2.529 171.841 174.900 -0.884 0.000 1.263 54 G CA -0.935 43.513 45.100 -1.087 0.000 0.964 54 G HN 0.209 7.739 8.290 -1.267 0.000 0.479 55 Y N -0.762 119.623 120.300 0.142 0.000 2.512 55 Y HA 0.291 5.164 4.550 0.322 -0.130 0.348 55 Y C -1.888 174.202 175.900 0.317 0.000 0.990 55 Y CA -1.443 56.843 58.100 0.309 0.000 1.033 55 Y CB 5.056 43.725 38.460 0.348 0.000 1.259 55 Y HN 0.437 8.876 8.280 0.265 0.000 0.461 56 A N 0.637 123.697 122.820 0.401 0.000 2.290 56 A HA 0.598 5.161 4.320 0.139 -0.159 0.310 56 A C -1.719 176.032 177.584 0.279 0.000 1.202 56 A CA -1.793 50.384 52.037 0.234 0.000 0.837 56 A CB 2.003 21.099 19.000 0.159 0.000 1.139 56 A HN 0.394 8.678 8.150 0.435 0.126 0.509 57 V N 3.803 123.883 119.914 0.276 0.000 2.483 57 V HA 0.457 4.939 4.120 0.300 -0.181 0.297 57 V C -1.439 174.958 176.094 0.505 0.000 1.027 57 V CA -1.860 60.671 62.300 0.385 0.000 0.855 57 V CB 2.874 35.010 31.823 0.521 0.000 0.995 57 V HN 0.532 8.844 8.190 0.202 0.000 0.424 58 E N 7.759 128.159 120.200 0.334 0.000 2.229 58 E HA 0.239 4.975 4.350 0.361 -0.169 0.283 58 E C -0.442 176.264 176.600 0.177 0.000 1.030 58 E CA -1.168 55.401 56.400 0.282 0.000 0.836 58 E CB 1.689 31.483 29.700 0.156 0.000 1.068 58 E HN 0.123 8.633 8.360 0.250 0.000 0.401 59 S N 7.521 123.264 115.700 0.071 0.000 2.549 59 S HA -0.204 4.073 4.470 -0.621 -0.179 0.286 59 S C 0.929 175.400 174.600 -0.215 0.000 1.314 59 S CA 1.206 59.169 58.200 -0.395 0.000 1.062 59 S CB 1.201 64.008 63.200 -0.655 0.000 0.865 59 S HN 0.042 8.511 8.310 0.264 0.000 0.498 60 E N 6.051 126.097 120.200 -0.257 0.000 2.371 60 E HA -0.067 4.210 4.350 -0.121 0.000 0.194 60 E C 0.803 177.276 176.600 -0.211 0.000 1.012 60 E CA 1.604 57.898 56.400 -0.178 0.000 0.860 60 E CB -0.052 29.558 29.700 -0.149 0.000 0.811 60 E HN 0.117 8.283 8.360 -0.324 0.000 0.502 61 A N -0.083 122.534 122.820 -0.338 0.000 1.984 61 A HA -0.023 4.114 4.320 -0.304 0.000 0.214 61 A C -0.061 177.290 177.584 -0.389 0.000 1.173 61 A CA 1.288 53.068 52.037 -0.428 0.000 0.673 61 A CB 0.833 19.431 19.000 -0.670 0.000 0.830 61 A HN -0.380 7.486 8.150 -0.411 0.037 0.453 62 H N -1.869 117.110 119.070 -0.151 0.000 2.541 62 H HA 0.458 4.978 4.556 -0.060 0.000 0.246 62 H C -2.935 172.365 175.328 -0.047 0.000 1.341 62 H CA -3.921 52.076 56.048 -0.086 0.000 1.469 62 H CB -0.584 29.127 29.762 -0.085 0.000 1.472 62 H HN -0.399 7.726 8.280 -0.258 0.000 0.503 63 P HA -0.315 4.127 4.420 0.036 0.000 0.264 63 P C 0.789 178.132 177.300 0.071 0.000 1.183 63 P CA 1.269 64.398 63.100 0.048 0.000 0.763 63 P CB 0.146 31.863 31.700 0.029 0.000 0.807 64 G N 4.655 113.501 108.800 0.077 0.000 2.253 64 G HA2 -0.426 3.624 3.960 0.074 0.000 0.251 64 G HA3 -0.426 3.573 3.960 0.066 0.000 0.251 64 G C -0.105 174.862 174.900 0.112 0.000 0.998 64 G CA -0.026 45.123 45.100 0.081 0.000 0.621 64 G HN 0.403 9.043 8.290 0.074 -0.305 0.524 65 S N 3.815 119.611 115.700 0.161 0.000 2.489 65 S HA 0.247 4.825 4.470 0.181 0.000 0.277 65 S C -1.516 173.314 174.600 0.383 0.000 1.230 65 S CA 0.793 59.140 58.200 0.245 0.000 1.053 65 S CB 0.784 64.161 63.200 0.295 0.000 0.955 65 S HN -0.388 7.928 8.310 0.154 0.086 0.488 66 V N 5.369 125.454 119.914 0.284 0.000 2.604 66 V HA 0.603 5.158 4.120 0.397 -0.197 0.305 66 V C -0.406 175.677 176.094 -0.018 0.000 1.043 66 V CA -1.843 60.596 62.300 0.232 0.000 0.888 66 V CB 2.404 34.295 31.823 0.113 0.000 0.995 66 V HN 0.421 8.723 8.190 0.188 0.000 0.429 67 Q N 5.294 124.941 119.800 -0.255 0.000 2.413 67 Q HA 0.497 4.495 4.340 -0.570 0.000 0.276 67 Q C -1.796 173.813 176.000 -0.652 0.000 1.099 67 Q CA -1.666 53.710 55.803 -0.712 0.000 0.814 67 Q CB 4.714 32.588 28.738 -1.440 0.000 1.379 67 Q HN 0.192 8.431 8.270 -0.051 0.000 0.436 68 I N -3.946 116.152 120.570 -0.786 0.000 2.441 68 I HA 0.914 5.135 4.170 -0.258 -0.205 0.295 68 I C -0.817 174.878 176.117 -0.702 0.000 0.994 68 I CA -2.113 58.866 61.300 -0.536 0.000 1.144 68 I CB 2.328 39.991 38.000 -0.562 0.000 1.314 68 I HN 0.209 7.927 8.210 -0.819 0.000 0.445 69 Y N 3.137 123.550 120.300 0.188 0.000 2.571 69 Y HA 0.486 5.113 4.550 0.129 0.000 0.341 69 Y C -2.690 173.340 175.900 0.216 0.000 1.076 69 Y CA -2.538 55.664 58.100 0.170 0.000 1.029 69 Y CB 3.096 41.617 38.460 0.102 0.000 1.308 69 Y HN 0.565 9.012 8.280 0.277 0.000 0.461 70 P HA 0.039 4.456 4.420 -0.004 0.000 0.269 70 P C 0.504 177.949 177.300 0.243 0.000 1.215 70 P CA -0.369 62.812 63.100 0.136 0.000 0.780 70 P CB 0.845 32.598 31.700 0.089 0.000 0.898 71 V N 3.860 123.917 119.914 0.238 0.000 2.380 71 V HA -0.469 3.988 4.120 0.561 0.000 0.251 71 V C 1.297 177.530 176.094 0.231 0.000 1.063 71 V CA 3.816 66.327 62.300 0.351 0.000 1.055 71 V CB -0.065 31.923 31.823 0.275 0.000 0.657 71 V HN 0.110 8.377 8.190 0.127 0.000 0.455 72 A N -2.518 120.384 122.820 0.137 0.000 2.125 72 A HA -0.317 4.056 4.320 0.089 0.000 0.219 72 A C 0.775 178.420 177.584 0.102 0.000 1.156 72 A CA 2.242 54.337 52.037 0.098 0.000 0.671 72 A CB -0.930 18.107 19.000 0.062 0.000 0.794 72 A HN 0.387 8.588 8.150 0.115 0.018 0.459 73 A N -3.722 119.170 122.820 0.120 0.000 2.208 73 A HA -0.005 4.342 4.320 0.044 0.000 0.209 73 A C -1.523 176.084 177.584 0.039 0.000 1.161 73 A CA 0.408 52.484 52.037 0.065 0.000 0.782 73 A CB 0.610 19.646 19.000 0.061 0.000 0.816 73 A HN -0.374 7.820 8.150 0.152 0.047 0.477 74 L N -3.581 117.718 121.223 0.126 0.000 2.333 74 L HA 0.721 5.240 4.340 0.001 -0.179 0.269 74 L C -1.633 175.338 176.870 0.167 0.000 1.010 74 L CA -1.424 53.474 54.840 0.098 0.000 0.818 74 L CB 3.928 46.071 42.059 0.141 0.000 1.306 74 L HN -0.714 7.563 8.230 0.190 0.068 0.430 75 E N -2.318 117.912 120.200 0.050 0.000 2.331 75 E HA 0.368 4.878 4.350 0.266 0.000 0.275 75 E C -2.329 174.232 176.600 -0.066 0.000 0.895 75 E CA -2.075 54.382 56.400 0.096 0.000 0.753 75 E CB 3.328 33.067 29.700 0.066 0.000 1.216 75 E HN 0.430 8.771 8.360 -0.031 0.000 0.434 76 R N 4.117 124.616 120.500 -0.002 0.000 2.490 76 R HA 0.273 4.624 4.340 -0.236 -0.153 0.280 76 R C -0.191 176.086 176.300 -0.039 0.000 1.077 76 R CA 0.707 56.754 56.100 -0.088 0.000 1.065 76 R CB 0.893 31.223 30.300 0.050 0.000 1.003 76 R HN 0.427 8.799 8.270 0.170 0.000 0.470 77 I N 1.615 122.147 120.570 -0.063 0.000 3.002 77 I HA 0.385 4.541 4.170 -0.024 0.000 0.310 77 I C -1.653 174.443 176.117 -0.035 0.000 1.087 77 I CA -1.933 59.343 61.300 -0.040 0.000 1.017 77 I CB 3.528 41.499 38.000 -0.049 0.000 1.226 77 I HN 0.353 8.507 8.210 -0.094 0.000 0.443 78 N N 0.000 118.685 118.700 -0.025 0.000 0.000 78 N HA 0.000 4.729 4.740 -0.019 0.000 0.000 78 N CA 0.000 53.037 53.050 -0.021 0.000 0.000 78 N CB 0.000 38.478 38.487 -0.015 0.000 0.000 78 N HN 0.000 8.367 8.380 -0.022 0.000 0.000