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 1zw8_1_A DATA FIRST_RESID 2 DATA SEQUENCE DLKCKWKECP ESASSLFDLQ RHLLKDHVSQ DFKHPMEPLA CNWEDCDFLG DATA SEQUENCE DDTASIVNHI NAQH 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 2 D HA 0.000 4.655 4.640 0.026 0.000 0.175 2 D C 0.000 176.318 176.300 0.030 0.000 2.045 2 D CA 0.000 54.017 54.000 0.029 0.000 0.868 2 D CB 0.000 40.812 40.800 0.020 0.000 0.688 3 L N 1.615 122.857 121.223 0.031 0.000 2.289 3 L HA 0.214 4.574 4.340 0.033 0.000 0.285 3 L C -1.679 175.200 176.870 0.016 0.000 1.049 3 L CA -1.053 53.805 54.840 0.031 0.000 0.804 3 L CB 2.142 44.226 42.059 0.041 0.000 1.195 3 L HN 0.008 8.340 8.230 0.033 -0.083 0.428 4 K N 4.690 125.112 120.400 0.036 0.000 2.367 4 K HA 0.077 4.403 4.320 0.010 0.000 0.263 4 K C -1.617 175.042 176.600 0.098 0.000 1.000 4 K CA -1.079 55.234 56.287 0.043 0.000 0.891 4 K CB 1.135 33.666 32.500 0.051 0.000 1.117 4 K HN 0.139 8.416 8.250 0.046 0.000 0.443 5 C N 6.591 125.930 119.300 0.065 0.000 2.590 5 C HA -0.056 4.554 4.460 0.250 0.000 0.411 5 C C 0.060 175.231 174.990 0.300 0.000 1.420 5 C CA 0.897 60.016 59.018 0.167 0.000 1.643 5 C CB -0.034 27.728 27.740 0.036 0.000 2.528 5 C HN 0.656 8.872 8.230 -0.022 0.000 0.606 6 K N 5.468 126.210 120.400 0.569 0.000 2.500 6 K HA 0.026 4.570 4.320 0.373 0.000 0.206 6 K C -0.620 176.337 176.600 0.595 0.000 1.034 6 K CA -0.432 56.218 56.287 0.605 0.000 1.179 6 K CB -0.177 32.706 32.500 0.637 0.000 0.884 6 K HN 0.237 8.961 8.250 0.791 0.000 0.493 7 W N -1.068 120.199 121.300 -0.056 0.000 2.287 7 W HA 0.065 4.341 4.660 -0.641 0.000 0.313 7 W C 1.255 177.705 176.519 -0.115 0.000 1.267 7 W CA -0.648 56.477 57.345 -0.367 0.000 1.201 7 W CB 0.558 29.679 29.460 -0.565 0.000 1.196 7 W HN -0.402 7.952 8.180 0.453 0.097 0.536 8 K N 5.860 126.265 120.400 0.009 0.000 2.057 8 K HA -0.315 4.051 4.320 0.078 0.000 0.206 8 K C 0.441 177.091 176.600 0.083 0.000 1.050 8 K CA 2.581 58.896 56.287 0.047 0.000 0.935 8 K CB -0.171 32.326 32.500 -0.004 0.000 0.715 8 K HN 0.352 8.491 8.250 -0.187 0.000 0.439 9 E N -4.825 115.442 120.200 0.112 0.000 2.489 9 E HA 0.025 4.431 4.350 0.093 0.000 0.193 9 E C -0.814 175.895 176.600 0.183 0.000 1.057 9 E CA -0.427 56.055 56.400 0.137 0.000 0.866 9 E CB 0.142 29.929 29.700 0.144 0.000 0.916 9 E HN -0.251 8.165 8.360 0.092 0.000 0.500 10 C N 0.831 120.268 119.300 0.228 0.000 2.281 10 C HA 0.297 4.864 4.460 0.177 0.000 0.325 10 C C -1.688 173.386 174.990 0.141 0.000 1.282 10 C CA -3.687 55.460 59.018 0.215 0.000 1.640 10 C CB 0.975 28.902 27.740 0.312 0.000 2.288 10 C HN -0.657 7.510 8.230 0.237 0.206 0.507 11 P HA 0.195 4.654 4.420 0.066 0.000 0.269 11 P C -1.514 175.813 177.300 0.044 0.000 1.478 11 P CA -0.339 62.799 63.100 0.064 0.000 1.045 11 P CB 0.298 32.028 31.700 0.049 0.000 1.512 12 E N 0.213 120.440 120.200 0.044 0.000 2.195 12 E HA 0.242 4.589 4.350 -0.005 0.000 0.271 12 E C -1.230 175.316 176.600 -0.089 0.000 0.923 12 E CA -0.702 55.692 56.400 -0.009 0.000 0.790 12 E CB 2.214 31.930 29.700 0.027 0.000 1.155 12 E HN -0.515 7.811 8.360 0.079 0.082 0.402 13 S N 1.440 117.084 115.700 -0.093 0.000 2.664 13 S HA 0.153 4.558 4.470 -0.109 0.000 0.304 13 S C -1.208 173.310 174.600 -0.137 0.000 1.099 13 S CA -1.076 57.065 58.200 -0.100 0.000 1.003 13 S CB 1.924 65.103 63.200 -0.034 0.000 1.092 13 S HN 0.138 8.411 8.310 -0.061 0.000 0.525 14 A N -0.399 122.356 122.820 -0.108 0.000 2.330 14 A HA 0.304 4.646 4.320 -0.087 -0.075 0.329 14 A C -1.109 176.464 177.584 -0.019 0.000 1.135 14 A CA -1.140 50.852 52.037 -0.075 0.000 0.817 14 A CB 2.214 21.175 19.000 -0.065 0.000 1.269 14 A HN 0.518 8.543 8.150 -0.077 0.079 0.469 15 S N -0.500 115.201 115.700 0.001 0.000 2.470 15 S HA 0.009 4.483 4.470 0.007 0.000 0.222 15 S C -0.465 174.155 174.600 0.032 0.000 1.024 15 S CA 1.163 59.371 58.200 0.013 0.000 0.931 15 S CB 0.695 63.900 63.200 0.010 0.000 0.791 15 S HN 0.112 8.662 8.310 0.003 -0.239 0.513 16 S N -2.807 112.927 115.700 0.057 0.000 2.588 16 S HA 0.125 4.746 4.470 0.082 -0.102 0.275 16 S C -0.661 174.025 174.600 0.143 0.000 1.130 16 S CA -1.520 56.740 58.200 0.100 0.000 0.855 16 S CB 1.898 65.163 63.200 0.109 0.000 1.116 16 S HN -0.792 7.551 8.310 0.055 0.000 0.472 17 L N 4.623 125.951 121.223 0.175 0.000 2.081 17 L HA -0.254 4.125 4.340 0.065 0.000 0.212 17 L C 1.148 178.079 176.870 0.102 0.000 1.080 17 L CA 3.202 58.114 54.840 0.119 0.000 0.754 17 L CB 0.304 42.419 42.059 0.095 0.000 0.893 17 L HN 0.491 8.830 8.230 0.181 0.000 0.433 18 F N -4.863 115.101 119.950 0.023 0.000 2.259 18 F HA -0.271 4.278 4.527 0.036 0.000 0.298 18 F C 1.828 177.651 175.800 0.039 0.000 1.088 18 F CA 3.503 61.521 58.000 0.031 0.000 1.358 18 F CB -0.644 38.371 39.000 0.024 0.000 1.040 18 F HN -0.512 8.151 8.300 0.637 0.019 0.505 19 D N 0.683 121.211 120.400 0.214 0.000 2.123 19 D HA -0.269 4.454 4.640 0.138 0.000 0.196 19 D C 2.440 178.808 176.300 0.112 0.000 0.992 19 D CA 3.367 57.445 54.000 0.130 0.000 0.833 19 D CB 0.040 40.885 40.800 0.074 0.000 0.954 19 D HN -0.282 8.083 8.370 0.229 0.143 0.455 20 L N -0.700 120.572 121.223 0.082 0.000 2.093 20 L HA -0.246 4.129 4.340 0.058 0.000 0.208 20 L C 1.936 178.897 176.870 0.152 0.000 1.085 20 L CA 2.850 57.746 54.840 0.094 0.000 0.755 20 L CB -0.843 41.262 42.059 0.077 0.000 0.904 20 L HN -0.666 7.609 8.230 0.076 0.000 0.435 21 Q N -0.621 119.235 119.800 0.093 0.000 2.061 21 Q HA -0.422 3.968 4.340 0.084 0.000 0.204 21 Q C 2.587 178.641 176.000 0.089 0.000 0.984 21 Q CA 3.947 59.790 55.803 0.066 0.000 0.846 21 Q CB -0.191 28.527 28.738 -0.033 0.000 0.902 21 Q HN -0.550 7.759 8.270 0.064 0.000 0.421 22 R N -2.676 117.887 120.500 0.105 0.000 2.090 22 R HA -0.282 4.102 4.340 0.074 0.000 0.228 22 R C 2.512 178.859 176.300 0.078 0.000 1.110 22 R CA 3.311 59.467 56.100 0.093 0.000 0.973 22 R CB 0.010 30.374 30.300 0.106 0.000 0.869 22 R HN -0.131 8.210 8.270 0.118 0.000 0.440 23 H N 1.417 120.486 119.070 -0.001 0.000 2.326 23 H HA -0.159 4.356 4.556 -0.069 0.000 0.301 23 H C 2.239 177.518 175.328 -0.082 0.000 1.081 23 H CA 3.656 59.673 56.048 -0.050 0.000 1.334 23 H CB 0.227 29.965 29.762 -0.040 0.000 1.385 23 H HN -0.022 8.209 8.280 0.218 0.180 0.504 24 L N -0.531 120.746 121.223 0.090 0.000 2.056 24 L HA -0.253 4.123 4.340 0.061 0.000 0.207 24 L C 2.435 179.284 176.870 -0.035 0.000 1.078 24 L CA 2.797 57.657 54.840 0.034 0.000 0.749 24 L CB 0.167 42.300 42.059 0.123 0.000 0.901 24 L HN 0.693 8.945 8.230 0.250 0.128 0.433 25 L N -2.280 118.956 121.223 0.020 0.000 2.027 25 L HA -0.293 4.089 4.340 0.070 0.000 0.206 25 L C 1.534 178.394 176.870 -0.016 0.000 1.074 25 L CA 2.692 57.553 54.840 0.036 0.000 0.745 25 L CB -0.018 42.079 42.059 0.064 0.000 0.898 25 L HN -0.190 8.071 8.230 0.053 0.000 0.433 26 K N -4.445 115.918 120.400 -0.061 0.000 2.098 26 K HA -0.132 4.163 4.320 -0.042 0.000 0.203 26 K C 1.984 178.475 176.600 -0.181 0.000 1.051 26 K CA 1.980 58.215 56.287 -0.086 0.000 0.957 26 K CB -0.095 32.364 32.500 -0.069 0.000 0.738 26 K HN -0.378 7.735 8.250 -0.053 0.106 0.447 27 D N -2.649 117.545 120.400 -0.344 0.000 2.149 27 D HA -0.101 4.305 4.640 -0.390 0.000 0.206 27 D C 1.486 177.425 176.300 -0.602 0.000 0.967 27 D CA 2.101 55.774 54.000 -0.545 0.000 0.848 27 D CB 0.692 40.938 40.800 -0.924 0.000 0.998 27 D HN 0.033 8.076 8.370 -0.358 0.112 0.474 28 H N -2.149 116.625 119.070 -0.493 0.000 2.539 28 H HA 0.032 4.294 4.556 -0.490 0.000 0.269 28 H C -0.519 174.699 175.328 -0.184 0.000 0.980 28 H CA 1.092 56.831 56.048 -0.514 0.000 1.152 28 H CB 0.698 29.811 29.762 -1.083 0.000 1.407 28 H HN -0.261 7.608 8.280 -0.494 0.115 0.564 29 V N -8.399 111.491 119.914 -0.039 0.000 2.925 29 V HA 0.309 4.456 4.120 0.046 0.000 0.252 29 V C -0.879 175.227 176.094 0.019 0.000 0.913 29 V CA -1.546 60.773 62.300 0.032 0.000 0.933 29 V CB 1.711 33.588 31.823 0.089 0.000 1.039 29 V HN -1.046 7.015 8.190 -0.111 0.063 0.507 30 S N 4.928 120.631 115.700 0.005 0.000 2.383 30 S HA -0.245 4.222 4.470 -0.004 0.000 0.229 30 S C 0.902 175.544 174.600 0.069 0.000 1.030 30 S CA 1.674 59.883 58.200 0.016 0.000 1.002 30 S CB 0.194 63.398 63.200 0.006 0.000 0.829 30 S HN 0.324 8.630 8.310 -0.005 0.000 0.467 31 Q N -1.749 118.105 119.800 0.090 0.000 2.667 31 Q HA -0.147 4.268 4.340 0.125 0.000 0.210 31 Q C -0.797 175.318 176.000 0.191 0.000 1.417 31 Q CA 0.282 56.175 55.803 0.150 0.000 0.607 31 Q CB -0.104 28.755 28.738 0.202 0.000 0.739 31 Q HN -0.102 8.191 8.270 0.068 0.018 0.315 32 D N 2.437 122.953 120.400 0.193 0.000 2.183 32 D HA -0.187 4.542 4.640 0.149 0.000 0.203 32 D C -0.167 176.311 176.300 0.298 0.000 0.969 32 D CA 0.782 54.899 54.000 0.195 0.000 0.842 32 D CB 0.258 41.151 40.800 0.155 0.000 0.957 32 D HN 0.258 8.730 8.370 0.170 0.000 0.484 33 F N -5.140 114.901 119.950 0.152 0.000 3.006 33 F HA -0.349 4.229 4.527 0.001 -0.051 0.289 33 F C -1.340 174.400 175.800 -0.099 0.000 0.772 33 F CA 1.094 59.106 58.000 0.019 0.000 1.162 33 F CB -0.749 38.258 39.000 0.011 0.000 1.382 33 F HN -0.027 8.523 8.300 0.380 -0.022 0.406 34 K N -1.567 118.883 120.400 0.083 0.000 2.564 34 K HA 0.089 4.414 4.320 0.008 0.000 0.205 34 K C -0.859 175.737 176.600 -0.007 0.000 1.053 34 K CA -0.032 56.272 56.287 0.028 0.000 1.072 34 K CB -0.458 32.089 32.500 0.078 0.000 0.822 34 K HN -0.067 8.251 8.250 0.193 0.048 0.497 35 H N -0.982 118.074 119.070 -0.023 0.000 2.517 35 H HA 0.332 4.879 4.556 -0.015 0.000 0.317 35 H C -0.646 174.654 175.328 -0.046 0.000 1.080 35 H CA -2.793 53.234 56.048 -0.035 0.000 1.301 35 H CB 0.049 29.781 29.762 -0.049 0.000 1.425 35 H HN -0.447 7.436 8.280 -0.552 0.066 0.471 36 P HA -0.102 4.287 4.420 -0.052 0.000 0.215 36 P C -0.054 177.261 177.300 0.025 0.000 1.157 36 P CA 1.413 64.508 63.100 -0.007 0.000 0.856 36 P CB 1.048 32.753 31.700 0.008 0.000 0.786 37 M N -1.280 118.362 119.600 0.070 0.000 3.044 37 M HA 0.075 4.598 4.480 0.073 0.000 0.344 37 M C -1.949 174.382 176.300 0.052 0.000 1.524 37 M CA 0.301 55.637 55.300 0.060 0.000 0.682 37 M CB 1.419 34.033 32.600 0.022 0.000 2.220 37 M HN -0.599 7.738 8.290 0.077 0.000 0.421 38 E N 2.787 123.032 120.200 0.076 0.000 2.731 38 E HA 0.407 4.735 4.350 -0.036 0.000 0.248 38 E C -2.500 174.004 176.600 -0.160 0.000 1.084 38 E CA -3.070 53.302 56.400 -0.047 0.000 0.776 38 E CB 1.580 31.241 29.700 -0.064 0.000 1.404 38 E HN 0.197 8.691 8.360 0.222 0.000 0.395 39 P HA -0.111 4.392 4.420 -0.102 -0.145 0.268 39 P C -0.953 176.262 177.300 -0.141 0.000 1.208 39 P CA -0.237 62.795 63.100 -0.112 0.000 0.777 39 P CB 0.752 32.402 31.700 -0.083 0.000 0.875 40 L N 1.643 122.794 121.223 -0.120 0.000 2.357 40 L HA 0.164 4.447 4.340 -0.095 0.000 0.273 40 L C -0.566 176.280 176.870 -0.040 0.000 1.080 40 L CA -0.494 54.301 54.840 -0.075 0.000 0.803 40 L CB 2.471 44.513 42.059 -0.028 0.000 1.174 40 L HN -0.110 8.061 8.230 -0.099 0.000 0.443 41 A N 0.384 123.206 122.820 0.004 0.000 2.413 41 A HA 0.097 4.385 4.320 -0.053 0.000 0.307 41 A C -1.244 176.434 177.584 0.156 0.000 1.087 41 A CA -1.645 50.403 52.037 0.019 0.000 0.750 41 A CB 1.685 20.673 19.000 -0.019 0.000 1.296 41 A HN -0.358 7.800 8.150 0.013 0.000 0.423 42 C N 0.940 120.405 119.300 0.274 0.000 2.657 42 C HA -0.152 4.598 4.460 0.483 0.000 0.420 42 C C 0.305 175.421 174.990 0.209 0.000 1.323 42 C CA 0.481 59.747 59.018 0.413 0.000 1.894 42 C CB 0.085 28.181 27.740 0.593 0.000 2.681 42 C HN 0.658 8.890 8.230 0.210 0.124 0.613 43 N N 3.992 122.769 118.700 0.128 0.000 2.453 43 N HA 0.091 4.775 4.740 -0.093 0.000 0.270 43 N C -1.315 173.794 175.510 -0.669 0.000 1.195 43 N CA -0.183 52.758 53.050 -0.180 0.000 0.902 43 N CB -0.059 38.401 38.487 -0.045 0.000 1.186 43 N HN 0.231 8.762 8.380 0.252 0.000 0.510 44 W N 0.277 121.293 121.300 -0.474 0.000 2.381 44 W HA 0.059 4.155 4.660 -0.939 0.000 0.329 44 W C 0.266 176.591 176.519 -0.323 0.000 1.157 44 W CA -0.592 56.416 57.345 -0.562 0.000 1.240 44 W CB 1.318 30.542 29.460 -0.392 0.000 1.199 44 W HN -0.467 7.706 8.180 0.121 0.079 0.579 45 E N 2.383 122.531 120.200 -0.087 0.000 2.058 45 E HA -0.287 4.009 4.350 -0.089 0.000 0.194 45 E C -0.017 176.605 176.600 0.036 0.000 0.997 45 E CA 2.287 58.662 56.400 -0.042 0.000 0.801 45 E CB -0.221 29.457 29.700 -0.037 0.000 0.746 45 E HN 0.363 8.610 8.360 -0.188 0.000 0.450 46 D N -6.010 114.449 120.400 0.098 0.000 2.388 46 D HA -0.094 4.574 4.640 0.046 0.000 0.208 46 D C -0.905 175.447 176.300 0.087 0.000 1.035 46 D CA -0.317 53.726 54.000 0.072 0.000 0.875 46 D CB -0.480 40.354 40.800 0.057 0.000 0.984 46 D HN 0.034 8.503 8.370 0.166 0.000 0.508 47 C N 0.898 120.290 119.300 0.153 0.000 2.593 47 C HA 0.097 4.633 4.460 0.126 0.000 0.409 47 C C -0.274 174.812 174.990 0.160 0.000 1.304 47 C CA 0.268 59.396 59.018 0.182 0.000 2.007 47 C CB 0.868 28.802 27.740 0.324 0.000 2.614 47 C HN -0.347 8.014 8.230 0.218 0.000 0.585 48 D N 4.754 125.229 120.400 0.125 0.000 2.538 48 D HA 0.125 4.806 4.640 0.069 0.000 0.231 48 D C -0.665 175.668 176.300 0.054 0.000 1.229 48 D CA -0.419 53.624 54.000 0.072 0.000 0.828 48 D CB -0.010 40.805 40.800 0.026 0.000 1.035 48 D HN 0.153 8.594 8.370 0.119 0.000 0.495 49 F N 3.119 123.032 119.950 -0.061 0.000 2.563 49 F HA -0.143 4.250 4.527 -0.224 0.000 0.363 49 F C -1.987 173.733 175.800 -0.134 0.000 1.123 49 F CA 1.190 59.058 58.000 -0.220 0.000 1.307 49 F CB 0.955 39.564 39.000 -0.652 0.000 1.115 49 F HN -0.699 7.696 8.300 0.285 0.075 0.592 50 L N 5.908 126.437 121.223 -1.156 0.000 2.422 50 L HA 0.339 4.390 4.340 -0.482 0.000 0.264 50 L C -2.020 174.247 176.870 -1.006 0.000 0.984 50 L CA -0.821 53.548 54.840 -0.786 0.000 0.819 50 L CB 3.587 45.419 42.059 -0.378 0.000 1.330 50 L HN -0.056 7.330 8.230 -1.408 0.000 0.410 51 G N 2.576 111.077 108.800 -0.499 0.000 2.680 51 G HA2 0.432 4.205 3.960 -0.312 0.000 0.290 51 G HA3 0.432 4.338 3.960 -0.090 0.000 0.290 51 G C -1.760 173.074 174.900 -0.110 0.000 1.355 51 G CA -0.443 44.502 45.100 -0.257 0.000 0.903 51 G HN 0.617 8.623 8.290 -0.298 0.106 0.474 52 D N -3.357 117.013 120.400 -0.051 0.000 2.213 52 D HA -0.201 4.409 4.640 -0.050 0.000 0.205 52 D C -0.138 176.161 176.300 -0.002 0.000 0.961 52 D CA 2.045 56.028 54.000 -0.029 0.000 0.853 52 D CB 0.538 41.330 40.800 -0.014 0.000 0.967 52 D HN 0.196 8.548 8.370 -0.031 0.000 0.496 53 D N -4.506 115.913 120.400 0.032 0.000 2.559 53 D HA 0.194 4.851 4.640 0.029 0.000 0.250 53 D C -0.168 176.188 176.300 0.094 0.000 1.135 53 D CA -1.385 52.645 54.000 0.051 0.000 0.955 53 D CB 3.335 44.169 40.800 0.056 0.000 1.442 53 D HN -1.004 7.395 8.370 0.047 0.000 0.471 54 T N 1.105 115.720 114.554 0.102 0.000 2.833 54 T HA -0.325 4.116 4.350 0.151 0.000 0.269 54 T C 1.043 175.834 174.700 0.152 0.000 1.054 54 T CA 3.969 66.151 62.100 0.136 0.000 1.135 54 T CB 0.106 69.054 68.868 0.134 0.000 0.869 54 T HN 0.315 8.607 8.240 0.087 0.000 0.466 55 A N -0.122 122.778 122.820 0.133 0.000 1.933 55 A HA -0.202 4.187 4.320 0.114 0.000 0.218 55 A C 1.997 179.665 177.584 0.140 0.000 1.175 55 A CA 3.245 55.355 52.037 0.122 0.000 0.628 55 A CB -0.904 18.159 19.000 0.105 0.000 0.814 55 A HN -0.518 7.875 8.150 0.123 -0.169 0.444 56 S N -0.548 115.251 115.700 0.165 0.000 2.399 56 S HA -0.283 4.298 4.470 0.185 0.000 0.231 56 S C 1.974 176.793 174.600 0.364 0.000 1.022 56 S CA 4.027 62.361 58.200 0.224 0.000 0.983 56 S CB -0.426 62.889 63.200 0.190 0.000 0.803 56 S HN -0.689 7.598 8.310 0.144 0.110 0.480 57 I N 1.395 122.191 120.570 0.377 0.000 2.233 57 I HA -0.417 4.152 4.170 0.665 0.000 0.243 57 I C 1.441 177.685 176.117 0.212 0.000 1.093 57 I CA 4.066 65.634 61.300 0.448 0.000 1.380 57 I CB -0.223 38.050 38.000 0.455 0.000 1.067 57 I HN -0.810 7.453 8.210 0.291 0.122 0.413 58 V N -0.669 119.347 119.914 0.170 0.000 2.469 58 V HA -0.621 3.567 4.120 0.113 0.000 0.251 58 V C 1.406 177.514 176.094 0.024 0.000 1.064 58 V CA 4.583 66.940 62.300 0.096 0.000 1.066 58 V CB -0.738 31.131 31.823 0.077 0.000 0.667 58 V HN 0.074 8.375 8.190 0.185 0.000 0.461 59 N N -0.084 118.643 118.700 0.044 0.000 2.142 59 N HA -0.373 4.345 4.740 -0.036 0.000 0.186 59 N C 1.759 177.237 175.510 -0.054 0.000 1.023 59 N CA 3.352 56.405 53.050 0.004 0.000 0.852 59 N CB 0.107 38.627 38.487 0.056 0.000 0.998 59 N HN -0.317 8.104 8.380 0.099 0.018 0.424 60 H N 1.141 120.105 119.070 -0.178 0.000 2.363 60 H HA -0.135 4.236 4.556 -0.309 0.000 0.301 60 H C 2.177 177.286 175.328 -0.366 0.000 1.074 60 H CA 3.319 59.101 56.048 -0.444 0.000 1.354 60 H CB 0.162 29.104 29.762 -1.366 0.000 1.397 60 H HN -0.570 7.654 8.280 0.062 0.093 0.516 61 I N -0.474 119.814 120.570 -0.470 0.000 2.208 61 I HA -0.519 3.530 4.170 -0.203 0.000 0.245 61 I C 2.209 178.204 176.117 -0.204 0.000 1.097 61 I CA 4.362 65.531 61.300 -0.219 0.000 1.363 61 I CB -0.455 37.642 38.000 0.161 0.000 1.051 61 I HN 0.854 8.826 8.210 -0.191 0.123 0.413 62 N N -0.653 117.951 118.700 -0.160 0.000 2.188 62 N HA -0.288 4.402 4.740 -0.083 0.000 0.184 62 N C 1.199 176.596 175.510 -0.188 0.000 1.018 62 N CA 2.871 55.839 53.050 -0.136 0.000 0.858 62 N CB -0.175 38.231 38.487 -0.136 0.000 0.989 62 N HN -0.292 8.006 8.380 -0.137 0.000 0.426 63 A N -1.004 121.666 122.820 -0.250 0.000 1.903 63 A HA -0.036 4.181 4.320 -0.172 0.000 0.213 63 A C 1.915 179.296 177.584 -0.339 0.000 1.185 63 A CA 2.220 54.115 52.037 -0.237 0.000 0.628 63 A CB 0.393 19.285 19.000 -0.180 0.000 0.830 63 A HN -0.495 7.395 8.150 -0.272 0.096 0.446 64 Q N -5.636 113.808 119.800 -0.594 0.000 2.402 64 Q HA 0.111 4.135 4.340 -0.527 0.000 0.206 64 Q C 0.177 175.562 176.000 -1.025 0.000 0.919 64 Q CA 0.606 55.925 55.803 -0.806 0.000 0.923 64 Q CB 1.699 29.795 28.738 -1.071 0.000 1.048 64 Q HN 0.429 8.151 8.270 -0.712 0.121 0.515 65 H N 0.000 118.738 119.070 -0.554 0.000 2.539 65 H HA 0.000 4.269 4.556 -0.478 0.000 0.296 65 H CA 0.000 55.754 56.048 -0.490 0.000 1.023 65 H CB 0.000 29.267 29.762 -0.825 0.000 1.292 65 H HN 0.000 7.821 8.280 -0.572 0.115 0.496