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 2dzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSV NMDELRHQVM INQFVLAAGC AADQAKQLLQ AAHWQFETAL DATA SEQUENCE STFFQETNIP NSHHHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.402 116.101 115.700 -0.002 0.000 3.312 2 S HA -0.155 4.314 4.470 -0.002 0.000 0.667 2 S C -0.621 173.977 174.600 -0.003 0.000 0.777 2 S CA 0.383 58.581 58.200 -0.002 0.000 1.365 2 S CB 1.006 64.205 63.200 -0.002 0.000 1.146 2 S HN -0.133 8.176 8.310 -0.002 0.000 0.726 3 S N 4.063 119.761 115.700 -0.003 0.000 2.565 3 S HA 0.163 4.631 4.470 -0.003 0.000 0.274 3 S C 1.381 175.978 174.600 -0.004 0.000 1.309 3 S CA -0.442 57.756 58.200 -0.003 0.000 1.043 3 S CB 1.232 64.430 63.200 -0.004 0.000 0.939 3 S HN -0.054 8.254 8.310 -0.003 0.000 0.504 4 G N 2.921 111.718 108.800 -0.004 0.000 2.887 4 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.189 4 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.189 4 G C 0.063 174.960 174.900 -0.004 0.000 1.467 4 G CA 1.198 46.295 45.100 -0.004 0.000 0.818 4 G HN 0.475 8.763 8.290 -0.004 0.000 0.641 5 S N -1.783 113.914 115.700 -0.005 0.000 3.916 5 S HA -0.051 4.416 4.470 -0.005 0.000 0.231 5 S C -0.841 173.755 174.600 -0.007 0.000 1.161 5 S CA -0.142 58.054 58.200 -0.006 0.000 0.938 5 S CB 0.409 63.606 63.200 -0.006 0.000 1.170 5 S HN -0.282 8.025 8.310 -0.006 0.000 0.508 6 S N 1.262 116.957 115.700 -0.008 0.000 3.098 6 S HA -0.170 4.294 4.470 -0.010 0.000 0.854 6 S C -0.450 174.144 174.600 -0.010 0.000 1.004 6 S CA 0.736 58.930 58.200 -0.009 0.000 1.292 6 S CB 0.354 63.549 63.200 -0.009 0.000 0.932 6 S HN -0.188 8.118 8.310 -0.008 0.000 0.283 7 G N 3.935 112.729 108.800 -0.012 0.000 3.399 7 G HA2 -0.229 3.723 3.960 -0.014 0.000 0.685 7 G HA3 -0.229 3.724 3.960 -0.011 0.000 0.685 7 G C -1.618 173.276 174.900 -0.010 0.000 0.952 7 G CA -0.250 44.843 45.100 -0.012 0.000 0.793 7 G HN 0.096 8.378 8.290 -0.013 0.000 0.492 8 M N 1.662 121.256 119.600 -0.010 0.000 2.662 8 M HA 0.179 4.654 4.480 -0.008 0.000 0.214 8 M C -0.697 175.598 176.300 -0.009 0.000 1.737 8 M CA 0.888 56.183 55.300 -0.009 0.000 1.143 8 M CB 1.135 33.729 32.600 -0.009 0.000 1.350 8 M HN -0.094 8.189 8.290 -0.012 0.000 0.572 9 S N -0.107 115.587 115.700 -0.010 0.000 2.625 9 S HA 0.232 4.697 4.470 -0.009 0.000 0.271 9 S C -1.043 173.550 174.600 -0.012 0.000 1.161 9 S CA -0.744 57.450 58.200 -0.010 0.000 0.820 9 S CB 1.738 64.933 63.200 -0.009 0.000 1.137 9 S HN -0.645 7.658 8.310 -0.012 0.000 0.470 10 V N -0.159 119.749 119.914 -0.012 0.000 2.583 10 V HA -0.214 3.898 4.120 -0.014 0.000 0.302 10 V C -1.247 174.838 176.094 -0.015 0.000 1.033 10 V CA 0.367 62.659 62.300 -0.013 0.000 1.194 10 V CB 0.252 32.068 31.823 -0.012 0.000 0.879 10 V HN -0.003 8.181 8.190 -0.010 0.000 0.482 11 N N 5.395 124.083 118.700 -0.018 0.000 2.321 11 N HA 0.127 4.855 4.740 -0.019 0.000 0.299 11 N C 0.298 175.794 175.510 -0.024 0.000 1.048 11 N CA -0.763 52.274 53.050 -0.022 0.000 0.836 11 N CB 1.245 39.717 38.487 -0.026 0.000 1.269 11 N HN -0.140 8.228 8.380 -0.019 0.000 0.486 12 M N 0.861 120.446 119.600 -0.024 0.000 3.709 12 M HA 0.206 4.671 4.480 -0.025 0.000 0.202 12 M C -0.327 175.954 176.300 -0.032 0.000 1.360 12 M CA -0.284 55.001 55.300 -0.025 0.000 1.600 12 M CB -1.585 31.003 32.600 -0.021 0.000 1.061 12 M HN 0.478 8.755 8.290 -0.021 0.000 0.575 13 D N 3.285 123.660 120.400 -0.041 0.000 2.087 13 D HA -0.360 4.238 4.640 -0.071 0.000 0.192 13 D C 1.274 177.543 176.300 -0.053 0.000 0.993 13 D CA 3.763 57.725 54.000 -0.063 0.000 0.828 13 D CB 0.162 40.917 40.800 -0.076 0.000 0.968 13 D HN -0.120 8.340 8.370 -0.038 -0.113 0.448 14 E N -1.008 119.173 120.200 -0.032 0.000 2.023 14 E HA -0.330 4.062 4.350 0.070 0.000 0.196 14 E C 2.177 178.740 176.600 -0.062 0.000 1.003 14 E CA 3.159 59.556 56.400 -0.007 0.000 0.809 14 E CB -0.406 29.289 29.700 -0.009 0.000 0.755 14 E HN 0.327 8.667 8.360 -0.033 0.000 0.449 15 L N -0.959 120.230 121.223 -0.056 0.000 1.976 15 L HA -0.443 3.849 4.340 -0.080 0.000 0.223 15 L C 1.768 178.613 176.870 -0.041 0.000 1.081 15 L CA 3.975 58.781 54.840 -0.058 0.000 0.784 15 L CB -0.452 41.586 42.059 -0.035 0.000 0.896 15 L HN -0.218 7.987 8.230 -0.042 0.000 0.438 16 R N -2.221 118.271 120.500 -0.012 0.000 2.133 16 R HA -0.526 3.827 4.340 0.020 0.000 0.245 16 R C 1.862 178.215 176.300 0.087 0.000 1.137 16 R CA 3.127 59.241 56.100 0.023 0.000 0.947 16 R CB -0.742 29.564 30.300 0.010 0.000 0.865 16 R HN 0.151 8.300 8.270 -0.019 0.109 0.437 17 H N -0.030 119.029 119.070 -0.018 0.000 2.251 17 H HA -0.420 4.208 4.556 0.121 0.000 0.294 17 H C 2.257 177.675 175.328 0.150 0.000 1.078 17 H CA 3.032 59.105 56.048 0.043 0.000 1.246 17 H CB -0.095 29.565 29.762 -0.170 0.000 1.358 17 H HN -0.272 7.995 8.280 0.078 0.059 0.488 18 Q N -0.646 118.853 119.800 -0.503 0.000 2.082 18 Q HA -0.448 3.560 4.340 -0.554 0.000 0.211 18 Q C 2.659 178.630 176.000 -0.048 0.000 1.002 18 Q CA 3.390 58.955 55.803 -0.397 0.000 0.868 18 Q CB -0.043 28.501 28.738 -0.323 0.000 0.931 18 Q HN 0.120 8.034 8.270 -0.595 0.000 0.414 19 V N -0.649 119.263 119.914 -0.002 0.000 2.287 19 V HA -0.536 3.608 4.120 0.040 0.000 0.248 19 V C 2.084 178.267 176.094 0.148 0.000 1.053 19 V CA 4.402 66.736 62.300 0.056 0.000 1.027 19 V CB -0.587 31.257 31.823 0.035 0.000 0.646 19 V HN 0.573 8.632 8.190 -0.031 0.112 0.447 20 M N -0.220 119.513 119.600 0.221 0.000 2.115 20 M HA -0.566 4.143 4.480 0.380 0.000 0.258 20 M C 2.139 178.697 176.300 0.430 0.000 1.071 20 M CA 4.574 60.110 55.300 0.394 0.000 1.100 20 M CB -0.102 32.780 32.600 0.470 0.000 1.292 20 M HN 0.279 8.494 8.290 0.194 0.191 0.415 21 I N -0.822 119.949 120.570 0.335 0.000 2.065 21 I HA -0.769 3.465 4.170 0.108 0.000 0.236 21 I C 1.663 177.887 176.117 0.179 0.000 1.028 21 I CA 4.313 65.737 61.300 0.206 0.000 1.299 21 I CB -0.529 37.598 38.000 0.212 0.000 1.015 21 I HN 0.406 8.857 8.210 0.402 0.000 0.396 22 N N -1.517 117.268 118.700 0.142 0.000 2.049 22 N HA -0.510 4.276 4.740 0.076 0.000 0.198 22 N C 2.316 177.916 175.510 0.150 0.000 1.030 22 N CA 3.264 56.378 53.050 0.108 0.000 0.870 22 N CB -0.345 38.188 38.487 0.076 0.000 1.045 22 N HN -0.489 7.965 8.380 0.122 0.000 0.434 23 Q N -0.483 119.450 119.800 0.223 0.000 1.956 23 Q HA -0.413 4.037 4.340 0.184 0.000 0.208 23 Q C 2.252 178.467 176.000 0.358 0.000 0.998 23 Q CA 3.383 59.359 55.803 0.288 0.000 0.855 23 Q CB -0.018 28.917 28.738 0.328 0.000 0.928 23 Q HN 0.122 8.364 8.270 0.224 0.163 0.418 24 F N 0.324 120.450 119.950 0.292 0.000 2.147 24 F HA -0.435 3.930 4.527 -0.270 0.000 0.301 24 F C 2.070 177.710 175.800 -0.267 0.000 1.084 24 F CA 3.568 61.413 58.000 -0.259 0.000 1.268 24 F CB 0.080 38.680 39.000 -0.666 0.000 1.009 24 F HN 0.561 9.217 8.300 0.774 0.109 0.486 25 V N -0.553 119.404 119.914 0.070 0.000 2.453 25 V HA -0.585 3.474 4.120 -0.101 0.000 0.247 25 V C 1.147 177.221 176.094 -0.034 0.000 1.048 25 V CA 4.782 67.067 62.300 -0.024 0.000 1.049 25 V CB -0.005 31.826 31.823 0.013 0.000 0.672 25 V HN 0.349 8.515 8.190 0.155 0.117 0.457 26 L N -1.712 119.526 121.223 0.025 0.000 2.068 26 L HA -0.370 3.987 4.340 0.027 0.000 0.204 26 L C 1.647 178.536 176.870 0.031 0.000 1.076 26 L CA 2.652 57.514 54.840 0.037 0.000 0.753 26 L CB -0.111 41.986 42.059 0.063 0.000 0.910 26 L HN -0.027 8.028 8.230 0.074 0.220 0.439 27 A N -2.906 119.937 122.820 0.040 0.000 1.892 27 A HA -0.270 4.114 4.320 0.107 0.000 0.218 27 A C 0.947 178.541 177.584 0.018 0.000 1.188 27 A CA 2.543 54.617 52.037 0.061 0.000 0.631 27 A CB -0.105 18.973 19.000 0.129 0.000 0.822 27 A HN 0.348 8.417 8.150 0.079 0.129 0.447 28 A N -2.768 119.928 122.820 -0.207 0.000 1.849 28 A HA 0.059 4.345 4.320 -0.055 0.000 0.214 28 A C 0.427 178.016 177.584 0.008 0.000 1.269 28 A CA 0.619 52.539 52.037 -0.196 0.000 0.605 28 A CB 1.003 19.564 19.000 -0.731 0.000 0.937 28 A HN -0.105 7.735 8.150 -0.335 0.109 0.461 29 G N -3.810 104.964 108.800 -0.045 0.000 2.247 29 G HA2 -0.210 3.836 3.960 0.010 0.000 0.111 29 G HA3 -0.210 3.784 3.960 0.056 0.000 0.111 29 G C -0.801 174.121 174.900 0.037 0.000 1.045 29 G CA -0.317 44.796 45.100 0.021 0.000 0.715 29 G HN -0.093 8.040 8.290 -0.148 0.069 0.485 30 C N -0.302 118.991 119.300 -0.012 0.000 2.711 30 C HA 0.373 4.869 4.460 0.060 0.000 0.410 30 C C -0.004 174.977 174.990 -0.015 0.000 1.553 30 C CA -1.609 57.419 59.018 0.016 0.000 1.759 30 C CB 2.198 29.960 27.740 0.036 0.000 2.077 30 C HN -0.524 7.647 8.230 -0.100 0.000 0.483 31 A N 0.482 123.297 122.820 -0.008 0.000 2.466 31 A HA -0.024 4.293 4.320 -0.006 0.000 0.238 31 A C 0.422 177.985 177.584 -0.035 0.000 1.074 31 A CA 0.462 52.490 52.037 -0.015 0.000 0.774 31 A CB 0.709 19.702 19.000 -0.011 0.000 1.015 31 A HN -0.006 8.150 8.150 0.010 0.000 0.498 32 A N 1.438 124.245 122.820 -0.022 0.000 1.930 32 A HA -0.249 4.059 4.320 -0.020 0.000 0.217 32 A C 1.809 179.369 177.584 -0.041 0.000 1.175 32 A CA 2.786 54.811 52.037 -0.020 0.000 0.627 32 A CB -0.409 18.591 19.000 0.000 0.000 0.815 32 A HN 0.620 8.763 8.150 -0.012 0.000 0.443 33 D N -2.203 118.173 120.400 -0.040 0.000 2.178 33 D HA -0.217 4.397 4.640 -0.043 0.000 0.201 33 D C 2.289 178.528 176.300 -0.102 0.000 0.980 33 D CA 3.161 57.128 54.000 -0.055 0.000 0.842 33 D CB -0.596 40.180 40.800 -0.040 0.000 0.948 33 D HN 0.179 8.532 8.370 -0.028 0.000 0.472 34 Q N -1.647 118.091 119.800 -0.103 0.000 2.030 34 Q HA -0.312 3.949 4.340 -0.132 0.000 0.204 34 Q C 1.947 177.791 176.000 -0.260 0.000 0.986 34 Q CA 2.936 58.651 55.803 -0.145 0.000 0.843 34 Q CB -0.559 28.117 28.738 -0.103 0.000 0.904 34 Q HN 0.158 8.269 8.270 -0.075 0.114 0.420 35 A N 0.255 122.920 122.820 -0.258 0.000 1.863 35 A HA -0.548 3.382 4.320 -0.650 0.000 0.218 35 A C 1.548 178.820 177.584 -0.520 0.000 1.233 35 A CA 3.545 55.333 52.037 -0.415 0.000 0.655 35 A CB -0.894 17.991 19.000 -0.191 0.000 0.839 35 A HN -0.447 7.603 8.150 -0.167 0.000 0.454 36 K N -0.962 119.231 120.400 -0.345 0.000 2.015 36 K HA -0.562 3.391 4.320 -0.612 0.000 0.220 36 K C 2.430 178.692 176.600 -0.562 0.000 1.055 36 K CA 3.779 59.801 56.287 -0.440 0.000 0.951 36 K CB -0.319 32.066 32.500 -0.191 0.000 0.725 36 K HN -0.666 7.465 8.250 -0.198 0.000 0.449 37 Q N -1.976 117.601 119.800 -0.373 0.000 2.047 37 Q HA -0.420 3.734 4.340 -0.311 0.000 0.211 37 Q C 2.962 178.706 176.000 -0.426 0.000 1.005 37 Q CA 3.235 58.838 55.803 -0.332 0.000 0.866 37 Q CB -0.170 28.439 28.738 -0.215 0.000 0.938 37 Q HN -0.465 7.641 8.270 -0.274 0.000 0.414 38 L N -0.750 120.195 121.223 -0.464 0.000 1.943 38 L HA -0.343 3.778 4.340 -0.365 0.000 0.215 38 L C 2.507 178.971 176.870 -0.676 0.000 1.074 38 L CA 3.163 57.692 54.840 -0.519 0.000 0.759 38 L CB -0.567 41.131 42.059 -0.600 0.000 0.888 38 L HN 0.518 8.359 8.230 -0.434 0.129 0.433 39 L N -3.035 117.642 121.223 -0.909 0.000 1.963 39 L HA -0.551 3.341 4.340 -0.746 0.000 0.220 39 L C 2.436 178.630 176.870 -1.127 0.000 1.076 39 L CA 3.026 57.283 54.840 -0.973 0.000 0.772 39 L CB -0.648 40.790 42.059 -1.035 0.000 0.892 39 L HN 0.354 7.882 8.230 -0.982 0.112 0.435 40 Q N -0.901 118.066 119.800 -1.389 0.000 2.152 40 Q HA -0.372 3.115 4.340 -1.420 0.000 0.206 40 Q C 2.434 178.091 176.000 -0.572 0.000 0.985 40 Q CA 3.111 58.281 55.803 -1.055 0.000 0.863 40 Q CB 0.044 28.372 28.738 -0.684 0.000 0.904 40 Q HN 0.772 8.104 8.270 -1.368 0.117 0.422 41 A N -3.662 118.847 122.820 -0.517 0.000 2.302 41 A HA -0.037 4.093 4.320 -0.316 0.000 0.219 41 A C -0.596 176.697 177.584 -0.485 0.000 1.243 41 A CA 0.195 52.000 52.037 -0.386 0.000 0.856 41 A CB -0.327 18.502 19.000 -0.286 0.000 0.893 41 A HN 0.221 7.808 8.150 -0.562 0.226 0.491 42 A N -2.986 119.470 122.820 -0.607 0.000 2.543 42 A HA 0.312 4.107 4.320 -0.874 0.000 0.279 42 A C -1.319 175.915 177.584 -0.583 0.000 0.917 42 A CA -0.257 51.383 52.037 -0.662 0.000 1.036 42 A CB 0.549 19.337 19.000 -0.354 0.000 1.227 42 A HN 0.307 7.839 8.150 -0.620 0.245 0.503 43 H N -4.614 114.418 119.070 -0.064 0.000 2.884 43 H HA -0.414 4.248 4.556 0.178 0.000 0.289 43 H C -0.845 174.657 175.328 0.289 0.000 1.142 43 H CA 1.675 57.792 56.048 0.116 0.000 1.158 43 H CB -3.566 26.256 29.762 0.100 0.000 1.325 43 H HN -0.381 7.541 8.280 -0.597 0.000 0.366 44 W N -9.201 112.072 121.300 -0.046 0.000 3.750 44 W HA -0.445 4.111 4.660 -0.123 0.031 0.329 44 W C -0.334 176.223 176.519 0.063 0.000 1.247 44 W CA 1.095 58.419 57.345 -0.035 0.000 0.698 44 W CB -2.512 26.940 29.460 -0.013 0.000 2.324 44 W HN 0.878 8.682 8.180 -0.353 0.165 1.357 45 Q N -0.898 119.026 119.800 0.206 0.000 3.027 45 Q HA 0.162 4.675 4.340 0.288 0.000 0.260 45 Q C 0.007 176.169 176.000 0.271 0.000 1.379 45 Q CA -1.426 54.530 55.803 0.255 0.000 1.038 45 Q CB -2.647 26.259 28.738 0.279 0.000 1.578 45 Q HN 0.490 8.648 8.270 0.089 0.165 0.571 46 F N 5.547 125.612 119.950 0.192 0.000 2.039 46 F HA -0.666 4.089 4.527 0.379 0.000 0.296 46 F C 0.992 176.998 175.800 0.343 0.000 1.119 46 F CA 5.385 63.578 58.000 0.321 0.000 1.211 46 F CB -0.041 39.134 39.000 0.292 0.000 0.956 46 F HN -0.332 8.221 8.300 0.481 0.035 0.496 47 E N -1.998 118.545 120.200 0.572 0.000 2.055 47 E HA -0.485 4.137 4.350 0.452 0.000 0.209 47 E C 2.474 179.263 176.600 0.315 0.000 1.036 47 E CA 4.019 60.656 56.400 0.396 0.000 0.849 47 E CB -1.087 28.770 29.700 0.261 0.000 0.767 47 E HN 0.459 9.131 8.360 0.520 0.000 0.461 48 T N 0.956 115.666 114.554 0.260 0.000 2.595 48 T HA -0.361 4.105 4.350 0.193 0.000 0.264 48 T C 1.762 176.593 174.700 0.220 0.000 1.058 48 T CA 4.685 66.911 62.100 0.211 0.000 1.166 48 T CB -0.414 68.568 68.868 0.190 0.000 0.863 48 T HN -0.140 8.254 8.240 0.255 0.000 0.415 49 A N 2.479 125.417 122.820 0.196 0.000 1.896 49 A HA -0.415 3.954 4.320 0.082 0.000 0.220 49 A C 1.908 179.747 177.584 0.425 0.000 1.206 49 A CA 3.389 55.532 52.037 0.176 0.000 0.647 49 A CB -0.833 18.081 19.000 -0.144 0.000 0.828 49 A HN 0.823 8.958 8.150 0.172 0.118 0.455 50 L N -1.805 119.677 121.223 0.431 0.000 1.994 50 L HA -0.436 3.726 4.340 -0.296 0.000 0.208 50 L C 2.141 179.242 176.870 0.385 0.000 1.071 50 L CA 3.793 58.686 54.840 0.089 0.000 0.745 50 L CB -0.544 41.486 42.059 -0.049 0.000 0.892 50 L HN 0.747 9.143 8.230 0.477 0.120 0.431 51 S N -1.367 114.550 115.700 0.360 0.000 2.359 51 S HA -0.416 4.273 4.470 0.365 0.000 0.223 51 S C 2.441 177.200 174.600 0.265 0.000 1.039 51 S CA 4.255 62.642 58.200 0.311 0.000 1.042 51 S CB -0.262 63.062 63.200 0.208 0.000 0.915 51 S HN 0.495 8.816 8.310 0.316 0.179 0.439 52 T N 3.497 118.183 114.554 0.220 0.000 2.614 52 T HA -0.333 4.091 4.350 0.123 0.000 0.263 52 T C 1.370 176.167 174.700 0.162 0.000 1.055 52 T CA 4.659 66.856 62.100 0.161 0.000 1.162 52 T CB 0.103 69.047 68.868 0.128 0.000 0.863 52 T HN 0.382 8.633 8.240 0.221 0.122 0.414 53 F N 1.435 121.412 119.950 0.045 0.000 2.063 53 F HA -0.534 3.983 4.527 -0.016 0.000 0.297 53 F C 1.364 177.146 175.800 -0.029 0.000 1.099 53 F CA 3.076 61.061 58.000 -0.026 0.000 1.220 53 F CB -0.043 38.915 39.000 -0.069 0.000 0.972 53 F HN 0.154 8.559 8.300 0.351 0.106 0.487 54 F N -2.949 116.870 119.950 -0.218 0.000 2.065 54 F HA -0.390 3.722 4.527 -0.692 0.000 0.298 54 F C 1.713 177.358 175.800 -0.259 0.000 1.112 54 F CA 3.285 61.077 58.000 -0.347 0.000 1.212 54 F CB 0.016 38.977 39.000 -0.066 0.000 0.975 54 F HN 0.197 8.529 8.300 0.221 0.100 0.476 55 Q N -3.239 116.614 119.800 0.088 0.000 3.035 55 Q HA 0.112 4.452 4.340 0.001 0.000 0.354 55 Q C -0.707 175.292 176.000 -0.002 0.000 1.247 55 Q CA -0.839 54.980 55.803 0.027 0.000 1.068 55 Q CB -1.738 27.028 28.738 0.047 0.000 1.424 55 Q HN -0.365 7.937 8.270 0.163 0.066 0.486 56 E N 1.407 121.572 120.200 -0.059 0.000 2.016 56 E HA -0.239 4.105 4.350 -0.011 0.000 0.190 56 E C 0.990 177.576 176.600 -0.023 0.000 0.985 56 E CA 2.578 58.951 56.400 -0.044 0.000 0.802 56 E CB 0.228 29.877 29.700 -0.087 0.000 0.762 56 E HN -0.408 7.828 8.360 -0.123 0.051 0.448 57 T N -2.718 111.815 114.554 -0.035 0.000 4.647 57 T HA -0.020 4.323 4.350 -0.012 0.000 0.224 57 T C -0.094 174.601 174.700 -0.009 0.000 0.928 57 T CA 0.386 62.474 62.100 -0.020 0.000 0.969 57 T CB -1.169 67.683 68.868 -0.026 0.000 1.425 57 T HN 0.092 8.298 8.240 -0.056 0.000 1.045 58 N N 1.569 120.270 118.700 0.001 0.000 4.193 58 N HA 0.037 4.783 4.740 0.010 0.000 0.161 58 N C -1.976 173.545 175.510 0.019 0.000 1.406 58 N CA 0.634 53.689 53.050 0.009 0.000 0.884 58 N CB 1.595 40.085 38.487 0.005 0.000 1.738 58 N HN 0.188 8.502 8.380 0.004 0.068 0.780 59 I N -2.481 118.104 120.570 0.025 0.000 2.664 59 I HA 0.588 4.778 4.170 0.033 0.000 0.308 59 I C -0.968 175.171 176.117 0.037 0.000 0.984 59 I CA -3.051 58.270 61.300 0.034 0.000 1.213 59 I CB 0.425 38.449 38.000 0.040 0.000 1.379 59 I HN -0.286 7.939 8.210 0.025 0.000 0.501 60 P HA 0.094 4.533 4.420 0.032 0.000 0.225 60 P C -0.965 176.363 177.300 0.046 0.000 1.768 60 P CA -1.056 62.065 63.100 0.034 0.000 0.943 60 P CB -1.809 29.907 31.700 0.027 0.000 1.936 61 N N 1.315 120.051 118.700 0.060 0.000 2.292 61 N HA -0.323 4.490 4.740 0.122 0.000 0.242 61 N C 0.117 175.682 175.510 0.092 0.000 1.243 61 N CA 1.459 54.564 53.050 0.091 0.000 0.851 61 N CB 0.675 39.208 38.487 0.077 0.000 1.093 61 N HN 0.009 8.346 8.380 0.051 0.073 0.450 62 S N 2.774 118.559 115.700 0.142 0.000 6.009 62 S HA -0.052 4.493 4.470 0.125 0.000 0.104 62 S C -0.530 174.219 174.600 0.247 0.000 1.171 62 S CA 0.161 58.446 58.200 0.141 0.000 1.364 62 S CB 0.404 63.648 63.200 0.074 0.000 1.747 62 S HN 0.215 8.653 8.310 0.214 0.000 0.498 63 H N 0.665 119.795 119.070 0.099 0.000 2.741 63 H HA -0.206 4.419 4.556 0.115 0.000 0.323 63 H C -1.261 174.217 175.328 0.251 0.000 1.163 63 H CA 1.415 57.543 56.048 0.134 0.000 1.124 63 H CB -0.083 29.743 29.762 0.107 0.000 1.035 63 H HN 0.218 8.562 8.280 0.105 0.000 0.790 64 H N -1.510 117.681 119.070 0.202 0.000 3.225 64 H HA 0.146 4.795 4.556 0.155 0.000 0.316 64 H C -1.568 173.839 175.328 0.132 0.000 1.462 64 H CA 0.225 56.351 56.048 0.130 0.000 1.491 64 H CB 0.025 29.808 29.762 0.036 0.000 2.294 64 H HN 0.204 8.723 8.280 0.399 0.000 0.687 65 H N 1.711 120.821 119.070 0.066 0.000 3.195 65 H HA -0.214 4.426 4.556 0.140 0.000 0.302 65 H C 0.009 175.359 175.328 0.036 0.000 0.950 65 H CA 0.684 56.771 56.048 0.066 0.000 1.398 65 H CB 0.113 29.885 29.762 0.018 0.000 1.377 65 H HN 0.044 8.523 8.280 0.331 0.000 0.572 66 H N 0.000 118.970 119.070 -0.166 0.000 2.539 66 H HA 0.000 4.424 4.556 -0.220 0.000 0.296 66 H CA 0.000 55.926 56.048 -0.204 0.000 1.023 66 H CB 0.000 29.729 29.762 -0.055 0.000 1.292 66 H HN 0.000 8.396 8.280 0.193 0.000 0.496