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 1x2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKVF RALYTFEPRT PDELYFEEGD IIYITDMSDT NWWKGTSKGR DATA SEQUENCE TGLIPSNYVA EQSGPSSG 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 2 S N 0.865 116.562 115.700 -0.005 0.000 2.481 2 S HA 0.206 4.673 4.470 -0.006 0.000 0.262 2 S C -1.766 172.832 174.600 -0.004 0.000 1.061 2 S CA -0.149 58.047 58.200 -0.006 0.000 1.039 2 S CB 0.732 63.926 63.200 -0.009 0.000 1.170 2 S HN -0.004 8.303 8.310 -0.004 0.000 0.437 3 S N 3.613 119.312 115.700 -0.003 0.000 2.566 3 S HA 0.349 4.819 4.470 0.000 0.000 0.298 3 S C -0.724 173.876 174.600 0.001 0.000 1.083 3 S CA -0.088 58.112 58.200 -0.001 0.000 0.978 3 S CB 1.126 64.325 63.200 -0.001 0.000 1.073 3 S HN 0.229 8.537 8.310 -0.003 0.000 0.491 4 G N 2.381 111.183 108.800 0.003 0.000 3.110 4 G HA2 -0.254 3.709 3.960 0.006 0.000 0.506 4 G HA3 -0.254 3.708 3.960 0.003 0.000 0.506 4 G C -0.557 174.349 174.900 0.011 0.000 1.077 4 G CA -0.441 44.662 45.100 0.006 0.000 0.960 4 G HN 0.109 8.402 8.290 0.004 0.000 0.434 5 S N 3.301 119.013 115.700 0.019 0.000 2.409 5 S HA 0.112 4.600 4.470 0.030 0.000 0.308 5 S C 0.266 174.896 174.600 0.049 0.000 1.080 5 S CA -0.294 57.929 58.200 0.038 0.000 1.081 5 S CB 0.857 64.089 63.200 0.053 0.000 1.009 5 S HN 0.114 8.434 8.310 0.017 0.000 0.502 6 S N 6.350 122.079 115.700 0.048 0.000 2.672 6 S HA 0.233 4.726 4.470 0.037 0.000 0.276 6 S C -0.357 174.305 174.600 0.103 0.000 1.207 6 S CA -0.059 58.170 58.200 0.050 0.000 1.002 6 S CB 1.386 64.602 63.200 0.026 0.000 0.998 6 S HN -0.094 8.236 8.310 0.035 0.000 0.542 7 G N -0.156 108.695 108.800 0.085 0.000 2.911 7 G HA2 -0.252 3.757 3.960 0.083 0.000 0.686 7 G HA3 -0.252 3.866 3.960 0.264 0.000 0.686 7 G C -1.659 173.284 174.900 0.072 0.000 1.136 7 G CA -0.437 44.744 45.100 0.134 0.000 0.764 7 G HN -0.199 8.118 8.290 0.044 0.000 0.626 8 K N 2.201 122.620 120.400 0.031 0.000 2.098 8 K HA 0.272 4.541 4.320 -0.085 0.000 0.257 8 K C -0.665 175.859 176.600 -0.127 0.000 0.999 8 K CA -1.296 54.977 56.287 -0.024 0.000 0.924 8 K CB 1.792 34.370 32.500 0.130 0.000 1.028 8 K HN -0.152 8.126 8.250 0.047 0.000 0.466 9 V N 1.691 121.447 119.914 -0.263 0.000 2.293 9 V HA 0.502 4.577 4.120 -0.438 -0.218 0.275 9 V C -0.884 175.044 176.094 -0.277 0.000 1.021 9 V CA -0.525 61.567 62.300 -0.348 0.000 0.815 9 V CB 0.734 32.318 31.823 -0.400 0.000 1.025 9 V HN 0.162 8.179 8.190 -0.290 0.000 0.448 10 F N 7.732 127.564 119.950 -0.197 0.000 2.422 10 F HA 0.354 4.829 4.527 -0.086 0.000 0.333 10 F C -1.140 174.586 175.800 -0.124 0.000 1.095 10 F CA -1.102 56.832 58.000 -0.110 0.000 1.038 10 F CB 3.389 42.370 39.000 -0.032 0.000 1.156 10 F HN 0.676 9.083 8.300 0.180 0.000 0.483 11 R N 1.697 122.219 120.500 0.037 0.000 2.532 11 R HA 0.436 4.914 4.340 -0.025 -0.154 0.295 11 R C -1.528 174.779 176.300 0.010 0.000 0.968 11 R CA -2.206 53.888 56.100 -0.011 0.000 0.916 11 R CB 3.588 33.858 30.300 -0.049 0.000 1.124 11 R HN -0.286 7.993 8.270 0.014 0.000 0.463 12 A N 4.838 127.662 122.820 0.006 0.000 2.437 12 A HA 0.176 4.573 4.320 0.128 0.000 0.303 12 A C 0.263 177.871 177.584 0.041 0.000 1.324 12 A CA -0.934 51.169 52.037 0.110 0.000 0.983 12 A CB 0.006 19.186 19.000 0.300 0.000 1.142 12 A HN 0.290 8.439 8.150 -0.002 0.000 0.541 13 L N 4.586 125.771 121.223 -0.064 0.000 2.187 13 L HA -0.298 3.746 4.340 -0.493 0.000 0.213 13 L C -0.392 175.873 176.870 -1.007 0.000 1.100 13 L CA 2.824 57.305 54.840 -0.598 0.000 0.765 13 L CB 0.138 41.779 42.059 -0.697 0.000 0.904 13 L HN 0.238 8.502 8.230 0.056 0.000 0.437 14 Y N -9.065 111.408 120.300 0.287 0.000 2.689 14 Y HA 0.099 4.766 4.550 0.196 0.000 0.333 14 Y C -1.105 175.011 175.900 0.361 0.000 1.208 14 Y CA -2.788 55.486 58.100 0.290 0.000 1.055 14 Y CB 2.157 40.768 38.460 0.252 0.000 1.304 14 Y HN -0.943 7.522 8.280 0.359 0.030 0.455 15 T N 2.094 116.868 114.554 0.367 0.000 2.888 15 T HA -0.145 4.341 4.350 -0.023 -0.150 0.301 15 T C -1.111 173.568 174.700 -0.034 0.000 1.001 15 T CA 1.576 63.734 62.100 0.097 0.000 1.147 15 T CB 0.170 69.083 68.868 0.075 0.000 0.931 15 T HN -0.026 8.431 8.240 0.363 0.000 0.541 16 F N 6.862 126.353 119.950 -0.765 0.000 2.483 16 F HA 0.302 4.058 4.527 -1.285 0.000 0.329 16 F C -1.626 173.850 175.800 -0.540 0.000 1.064 16 F CA -2.335 54.985 58.000 -1.133 0.000 0.986 16 F CB 3.008 40.947 39.000 -1.769 0.000 1.218 16 F HN -0.344 7.491 8.300 -0.775 0.000 0.484 17 E N 3.053 122.375 120.200 -1.464 0.000 2.346 17 E HA 0.345 4.321 4.350 -0.623 0.000 0.239 17 E C -2.148 173.637 176.600 -1.359 0.000 0.943 17 E CA -3.869 51.932 56.400 -0.997 0.000 0.751 17 E CB 1.553 30.996 29.700 -0.428 0.000 1.241 17 E HN 0.112 7.568 8.360 -1.507 0.000 0.423 18 P HA 0.223 4.691 4.420 -0.294 -0.224 0.271 18 P C -0.328 176.848 177.300 -0.207 0.000 1.233 18 P CA -0.215 62.604 63.100 -0.468 0.000 0.764 18 P CB 0.325 31.981 31.700 -0.074 0.000 0.825 19 R N 0.607 121.064 120.500 -0.072 0.000 2.161 19 R HA -0.016 4.274 4.340 -0.083 0.000 0.213 19 R C 0.374 176.649 176.300 -0.042 0.000 1.055 19 R CA -0.003 56.069 56.100 -0.047 0.000 0.996 19 R CB -0.486 29.822 30.300 0.013 0.000 0.901 19 R HN 0.068 8.499 8.270 0.039 -0.138 0.456 20 T N -2.258 112.272 114.554 -0.041 0.000 2.902 20 T HA 0.440 4.756 4.350 -0.057 0.000 0.283 20 T C -0.807 173.860 174.700 -0.055 0.000 1.009 20 T CA -3.703 58.357 62.100 -0.066 0.000 1.051 20 T CB 1.431 70.223 68.868 -0.126 0.000 0.999 20 T HN -0.602 7.748 8.240 -0.018 -0.121 0.474 21 P HA 0.049 4.454 4.420 -0.025 0.000 0.239 21 P C -0.921 176.364 177.300 -0.024 0.000 1.184 21 P CA 0.706 63.786 63.100 -0.032 0.000 0.760 21 P CB -0.069 31.612 31.700 -0.032 0.000 0.884 22 D N -1.552 118.818 120.400 -0.051 0.000 2.338 22 D HA 0.088 4.713 4.640 -0.025 0.000 0.208 22 D C 0.033 176.320 176.300 -0.023 0.000 0.997 22 D CA 0.362 54.331 54.000 -0.052 0.000 0.880 22 D CB 1.335 42.070 40.800 -0.108 0.000 0.980 22 D HN -0.490 7.727 8.370 -0.077 0.107 0.509 23 E N -0.521 119.670 120.200 -0.015 0.000 2.391 23 E HA -0.101 4.435 4.350 0.105 -0.124 0.255 23 E C -0.087 176.648 176.600 0.225 0.000 1.187 23 E CA 0.872 57.346 56.400 0.123 0.000 0.941 23 E CB 1.009 30.849 29.700 0.233 0.000 1.010 23 E HN -0.789 7.438 8.360 -0.050 0.103 0.458 24 L N 2.415 123.868 121.223 0.383 0.000 2.333 24 L HA 0.329 4.844 4.340 0.293 0.000 0.280 24 L C -1.845 175.358 176.870 0.554 0.000 1.004 24 L CA -1.220 53.861 54.840 0.402 0.000 0.820 24 L CB 2.696 44.971 42.059 0.359 0.000 1.247 24 L HN 0.399 8.923 8.230 0.490 0.000 0.416 25 Y N 8.345 128.780 120.300 0.226 0.000 2.336 25 Y HA -0.011 4.431 4.550 -0.180 0.000 0.335 25 Y C -1.612 174.390 175.900 0.169 0.000 1.046 25 Y CA 0.062 58.175 58.100 0.022 0.000 1.198 25 Y CB 1.115 39.525 38.460 -0.083 0.000 1.182 25 Y HN 0.041 8.553 8.280 0.387 0.000 0.502 26 F N 0.883 120.480 119.950 -0.588 0.000 2.629 26 F HA 0.440 4.687 4.527 -0.466 0.000 0.316 26 F C -2.648 172.792 175.800 -0.600 0.000 1.081 26 F CA -2.770 54.933 58.000 -0.495 0.000 0.954 26 F CB 2.274 41.200 39.000 -0.124 0.000 1.337 26 F HN -0.370 7.064 8.300 -1.443 0.000 0.474 27 E N -1.508 118.604 120.200 -0.145 0.000 2.227 27 E HA 0.124 4.387 4.350 -0.145 0.000 0.268 27 E C -0.965 175.688 176.600 0.089 0.000 0.907 27 E CA -1.788 54.568 56.400 -0.074 0.000 0.786 27 E CB 2.281 31.959 29.700 -0.037 0.000 1.191 27 E HN 0.132 8.595 8.360 -0.001 -0.104 0.411 28 E N 3.350 123.615 120.200 0.108 0.000 2.868 28 E HA -0.658 3.925 4.350 0.132 -0.155 0.246 28 E C 1.082 177.718 176.600 0.059 0.000 0.962 28 E CA 1.442 57.905 56.400 0.104 0.000 0.955 28 E CB -0.124 29.637 29.700 0.102 0.000 0.903 28 E HN -0.271 8.148 8.360 0.098 0.000 0.524 29 G N 6.268 115.091 108.800 0.038 0.000 2.414 29 G HA2 -0.416 3.540 3.960 -0.007 0.000 0.256 29 G HA3 -0.416 3.551 3.960 0.012 0.000 0.256 29 G C -1.881 173.038 174.900 0.032 0.000 1.128 29 G CA -0.186 44.923 45.100 0.016 0.000 0.944 29 G HN 0.603 8.806 8.290 0.041 0.111 0.500 30 D N 0.233 120.659 120.400 0.045 0.000 2.593 30 D HA 0.251 4.916 4.640 0.042 0.000 0.251 30 D C -0.675 175.630 176.300 0.009 0.000 1.140 30 D CA -0.905 53.122 54.000 0.045 0.000 0.855 30 D CB 2.549 43.403 40.800 0.090 0.000 1.267 30 D HN -0.526 7.875 8.370 0.052 0.000 0.532 31 I N 3.327 123.904 120.570 0.012 0.000 2.710 31 I HA -0.177 3.969 4.170 -0.041 0.000 0.286 31 I C -0.692 175.429 176.117 0.007 0.000 1.181 31 I CA -0.244 61.050 61.300 -0.010 0.000 1.430 31 I CB -0.608 37.395 38.000 0.005 0.000 1.367 31 I HN 0.560 8.786 8.210 0.027 0.000 0.577 32 I N 3.449 124.000 120.570 -0.032 0.000 2.730 32 I HA 0.203 4.535 4.170 0.079 -0.114 0.298 32 I C -1.597 174.515 176.117 -0.007 0.000 1.089 32 I CA -1.304 60.002 61.300 0.010 0.000 1.041 32 I CB 4.059 42.013 38.000 -0.077 0.000 1.235 32 I HN 0.313 8.485 8.210 -0.063 0.000 0.423 33 Y N 4.764 125.081 120.300 0.028 0.000 2.491 33 Y HA 0.478 5.297 4.550 0.061 -0.233 0.334 33 Y C -0.310 175.592 175.900 0.003 0.000 0.969 33 Y CA -1.478 56.641 58.100 0.033 0.000 1.241 33 Y CB 1.130 39.599 38.460 0.015 0.000 1.105 33 Y HN 0.210 8.540 8.280 0.267 0.110 0.503 34 I N 5.277 125.889 120.570 0.070 0.000 2.282 34 I HA 0.217 4.340 4.170 -0.078 0.000 0.290 34 I C 0.637 176.693 176.117 -0.102 0.000 1.090 34 I CA -1.657 59.578 61.300 -0.108 0.000 1.231 34 I CB -2.303 35.404 38.000 -0.487 0.000 1.434 34 I HN 0.041 8.311 8.210 0.100 0.000 0.487 35 T N 4.312 118.836 114.554 -0.050 0.000 3.033 35 T HA 0.005 4.335 4.350 -0.034 0.000 0.248 35 T C 0.698 175.340 174.700 -0.097 0.000 1.040 35 T CA 0.907 62.982 62.100 -0.042 0.000 1.133 35 T CB 0.738 69.613 68.868 0.010 0.000 0.895 35 T HN 0.055 8.285 8.240 -0.017 0.000 0.465 36 D N 3.666 124.005 120.400 -0.101 0.000 2.373 36 D HA 0.277 4.870 4.640 -0.079 0.000 0.227 36 D C -1.741 174.448 176.300 -0.184 0.000 1.091 36 D CA -0.090 53.855 54.000 -0.090 0.000 0.840 36 D CB 0.579 41.370 40.800 -0.014 0.000 1.060 36 D HN -0.596 7.728 8.370 -0.076 0.000 0.502 37 M N 3.506 122.975 119.600 -0.219 0.000 2.963 37 M HA 0.250 4.464 4.480 -0.442 0.000 0.350 37 M C 0.314 176.618 176.300 0.006 0.000 1.253 37 M CA -0.356 54.756 55.300 -0.314 0.000 0.856 37 M CB 0.187 32.454 32.600 -0.556 0.000 1.356 37 M HN 0.495 8.694 8.290 -0.152 0.000 0.510 38 S N 0.980 116.720 115.700 0.067 0.000 2.406 38 S HA -0.144 4.366 4.470 0.066 0.000 0.228 38 S C 0.150 174.841 174.600 0.153 0.000 1.020 38 S CA 1.508 59.764 58.200 0.093 0.000 0.965 38 S CB 0.110 63.353 63.200 0.073 0.000 0.798 38 S HN -0.173 8.108 8.310 0.053 0.061 0.488 39 D N 0.943 121.487 120.400 0.240 0.000 2.460 39 D HA 0.260 5.002 4.640 0.169 0.000 0.232 39 D C -0.566 175.902 176.300 0.279 0.000 1.079 39 D CA -0.465 53.677 54.000 0.236 0.000 0.864 39 D CB 1.077 42.022 40.800 0.241 0.000 1.048 39 D HN -0.284 8.237 8.370 0.283 0.019 0.523 40 T N 2.650 117.320 114.554 0.193 0.000 2.849 40 T HA -0.485 4.110 4.350 0.409 0.000 0.270 40 T C 0.847 175.383 174.700 -0.272 0.000 1.066 40 T CA 4.117 66.280 62.100 0.105 0.000 1.130 40 T CB 0.234 69.143 68.868 0.068 0.000 0.864 40 T HN 0.290 8.623 8.240 0.156 0.000 0.481 41 N N -0.574 118.005 118.700 -0.203 0.000 2.173 41 N HA -0.128 4.328 4.740 -0.473 0.000 0.184 41 N C -0.310 174.837 175.510 -0.605 0.000 1.025 41 N CA 2.771 55.588 53.050 -0.389 0.000 0.852 41 N CB 0.568 38.924 38.487 -0.218 0.000 0.998 41 N HN -0.064 8.255 8.380 -0.049 0.032 0.427 42 W N -1.735 119.472 121.300 -0.155 0.000 2.538 42 W HA 0.052 4.606 4.660 -0.177 0.000 0.322 42 W C -1.512 175.048 176.519 0.068 0.000 1.028 42 W CA -1.278 56.011 57.345 -0.094 0.000 1.228 42 W CB 1.760 31.216 29.460 -0.007 0.000 1.356 42 W HN -0.501 7.741 8.180 0.104 0.000 0.452 43 W N 1.948 123.352 121.300 0.174 0.000 2.485 43 W HA 0.333 5.011 4.660 0.031 0.000 0.364 43 W C -0.880 175.683 176.519 0.074 0.000 1.171 43 W CA -3.194 54.174 57.345 0.039 0.000 1.304 43 W CB 3.088 32.468 29.460 -0.134 0.000 1.335 43 W HN 0.865 9.203 8.180 0.263 0.000 0.643 44 K N 0.905 121.451 120.400 0.244 0.000 2.535 44 K HA 0.559 5.135 4.320 0.166 -0.157 0.253 44 K C -1.350 175.298 176.600 0.080 0.000 0.953 44 K CA -1.006 55.366 56.287 0.142 0.000 0.863 44 K CB 2.638 35.198 32.500 0.099 0.000 1.111 44 K HN -0.001 8.355 8.250 0.177 0.000 0.431 45 G N 3.312 112.167 108.800 0.092 0.000 2.721 45 G HA2 0.639 4.653 3.960 0.073 0.000 0.296 45 G HA3 0.639 4.727 3.960 0.069 -0.087 0.296 45 G C -2.907 172.051 174.900 0.097 0.000 1.383 45 G CA -0.216 44.932 45.100 0.080 0.000 0.788 45 G HN 0.043 8.404 8.290 0.118 0.000 0.500 46 T N -0.353 114.273 114.554 0.120 0.000 2.881 46 T HA 0.688 5.204 4.350 0.103 -0.104 0.290 46 T C -1.095 173.694 174.700 0.148 0.000 1.000 46 T CA -0.508 61.657 62.100 0.110 0.000 0.978 46 T CB 2.633 71.538 68.868 0.061 0.000 0.997 46 T HN -0.304 8.035 8.240 0.164 0.000 0.443 47 S N 5.489 121.263 115.700 0.124 0.000 3.226 47 S HA 0.143 4.797 4.470 0.163 -0.086 0.195 47 S C -0.868 173.801 174.600 0.114 0.000 0.793 47 S CA 0.509 58.785 58.200 0.125 0.000 0.816 47 S CB 0.910 64.163 63.200 0.088 0.000 0.847 47 S HN 0.103 8.484 8.310 0.118 0.000 0.630 48 K N 3.615 124.082 120.400 0.113 0.000 2.257 48 K HA 0.055 4.427 4.320 0.087 0.000 0.270 48 K C 0.514 177.165 176.600 0.085 0.000 1.098 48 K CA -1.089 55.257 56.287 0.098 0.000 0.943 48 K CB -0.688 31.879 32.500 0.111 0.000 1.316 48 K HN -0.142 8.186 8.250 0.130 0.000 0.447 49 G N 4.565 113.402 108.800 0.061 0.000 2.471 49 G HA2 -0.351 3.626 3.960 0.029 0.000 0.301 49 G HA3 -0.351 3.634 3.960 0.042 0.000 0.301 49 G C -0.762 174.170 174.900 0.053 0.000 0.902 49 G CA 1.083 46.210 45.100 0.045 0.000 1.002 49 G HN 0.068 8.393 8.290 0.057 0.000 0.509 50 R N -2.907 117.633 120.500 0.067 0.000 2.739 50 R HA 0.305 4.681 4.340 0.059 0.000 0.271 50 R C -2.183 174.163 176.300 0.076 0.000 1.010 50 R CA -1.390 54.755 56.100 0.075 0.000 0.897 50 R CB 2.543 32.905 30.300 0.104 0.000 1.236 50 R HN -0.444 7.848 8.270 0.071 0.020 0.466 51 T N 1.379 115.976 114.554 0.071 0.000 2.985 51 T HA 0.421 4.986 4.350 0.080 -0.166 0.315 51 T C -1.076 173.671 174.700 0.077 0.000 1.001 51 T CA -0.910 61.232 62.100 0.069 0.000 1.016 51 T CB 1.060 69.954 68.868 0.044 0.000 0.993 51 T HN 0.122 8.402 8.240 0.066 0.000 0.454 52 G N 2.918 111.781 108.800 0.104 0.000 2.749 52 G HA2 0.620 4.625 3.960 0.071 0.000 0.300 52 G HA3 0.620 4.708 3.960 0.120 -0.055 0.300 52 G C -2.960 172.022 174.900 0.137 0.000 1.352 52 G CA -0.533 44.630 45.100 0.106 0.000 0.789 52 G HN 0.004 8.365 8.290 0.119 0.000 0.509 53 L N -0.645 120.654 121.223 0.127 0.000 2.417 53 L HA 0.640 5.319 4.340 0.215 -0.210 0.268 53 L C -0.589 176.503 176.870 0.370 0.000 1.158 53 L CA 0.139 55.096 54.840 0.194 0.000 0.819 53 L CB 1.359 43.405 42.059 -0.021 0.000 1.112 53 L HN 0.233 8.378 8.230 0.072 0.128 0.458 54 I N -1.881 118.955 120.570 0.442 0.000 2.619 54 I HA 0.481 4.913 4.170 0.438 0.000 0.292 54 I C -2.545 173.637 176.117 0.108 0.000 1.100 54 I CA -3.218 58.276 61.300 0.324 0.000 1.043 54 I CB 3.417 41.472 38.000 0.092 0.000 1.239 54 I HN 0.971 9.336 8.210 0.447 0.113 0.420 55 P HA 0.316 4.081 4.420 -1.093 0.000 0.271 55 P C 0.274 177.233 177.300 -0.567 0.000 1.220 55 P CA -0.642 62.041 63.100 -0.695 0.000 0.768 55 P CB 0.286 31.517 31.700 -0.782 0.000 0.848 56 S N 1.912 117.107 115.700 -0.842 0.000 2.840 56 S HA -0.159 3.675 4.470 -1.059 0.000 0.235 56 S C -0.123 174.151 174.600 -0.543 0.000 0.968 56 S CA 1.312 58.896 58.200 -1.027 0.000 1.026 56 S CB -0.190 62.027 63.200 -1.639 0.000 0.788 56 S HN -0.091 7.655 8.310 -0.940 0.000 0.487 57 N N -1.537 116.958 118.700 -0.343 0.000 2.419 57 N HA 0.076 4.694 4.740 -0.203 0.000 0.216 57 N C -0.304 175.149 175.510 -0.095 0.000 1.118 57 N CA 1.416 54.339 53.050 -0.212 0.000 0.850 57 N CB 0.599 38.943 38.487 -0.239 0.000 1.292 57 N HN -0.052 7.995 8.380 -0.338 0.131 0.467 58 Y N -0.773 119.489 120.300 -0.064 0.000 2.286 58 Y HA -0.144 4.553 4.550 0.246 0.000 0.293 58 Y C 0.150 176.135 175.900 0.141 0.000 1.124 58 Y CA 2.511 60.699 58.100 0.147 0.000 1.178 58 Y CB 1.080 39.694 38.460 0.256 0.000 1.010 58 Y HN -0.632 7.725 8.280 0.129 0.000 0.536 59 V N -6.365 113.659 119.914 0.183 0.000 3.109 59 V HA 0.815 5.218 4.120 0.150 -0.193 0.317 59 V C -1.386 174.849 176.094 0.236 0.000 1.074 59 V CA -3.161 59.237 62.300 0.164 0.000 1.033 59 V CB 2.666 34.557 31.823 0.113 0.000 1.111 59 V HN -1.034 7.216 8.190 0.100 0.000 0.458 60 A N -1.748 121.273 122.820 0.335 0.000 2.566 60 A HA 0.298 4.883 4.320 0.442 0.000 0.297 60 A C -2.190 175.431 177.584 0.063 0.000 1.059 60 A CA -0.768 51.449 52.037 0.299 0.000 0.691 60 A CB 2.796 21.861 19.000 0.108 0.000 1.282 60 A HN -0.410 7.915 8.150 0.292 0.000 0.401 61 E N 1.712 121.824 120.200 -0.147 0.000 2.757 61 E HA -0.328 2.982 4.350 -1.733 0.000 0.238 61 E C -0.501 175.854 176.600 -0.409 0.000 1.057 61 E CA 0.450 56.422 56.400 -0.714 0.000 0.952 61 E CB 0.109 29.584 29.700 -0.376 0.000 0.934 61 E HN 0.237 8.710 8.360 0.188 0.000 0.518 62 Q N 3.536 123.065 119.800 -0.452 0.000 2.436 62 Q HA -0.203 4.025 4.340 -0.187 0.000 0.326 62 Q C -0.909 174.973 176.000 -0.197 0.000 1.079 62 Q CA 1.637 57.287 55.803 -0.256 0.000 1.049 62 Q CB 0.041 28.633 28.738 -0.243 0.000 1.047 62 Q HN 0.074 7.945 8.270 -0.665 0.000 0.386 63 S N 5.215 120.836 115.700 -0.133 0.000 2.720 63 S HA 0.127 4.534 4.470 -0.105 0.000 0.278 63 S C -1.018 173.538 174.600 -0.073 0.000 1.172 63 S CA -0.155 57.985 58.200 -0.100 0.000 1.019 63 S CB 0.648 63.797 63.200 -0.085 0.000 1.049 63 S HN 0.064 8.304 8.310 -0.117 0.000 0.483 64 G N 4.522 113.282 108.800 -0.065 0.000 3.748 64 G HA2 0.168 4.102 3.960 -0.043 0.000 0.292 64 G HA3 0.168 4.098 3.960 -0.050 0.000 0.292 64 G C -2.513 172.361 174.900 -0.043 0.000 3.340 64 G CA -0.016 45.054 45.100 -0.050 0.000 0.603 64 G HN 0.112 8.360 8.290 -0.070 0.000 0.290 65 P HA 0.176 4.575 4.420 -0.035 0.000 0.266 65 P C -0.951 176.333 177.300 -0.026 0.000 1.419 65 P CA -0.330 62.751 63.100 -0.032 0.000 1.112 65 P CB 0.017 31.700 31.700 -0.029 0.000 1.438 66 S N 3.429 119.114 115.700 -0.026 0.000 2.610 66 S HA 0.200 4.658 4.470 -0.020 0.000 0.273 66 S C 0.270 174.859 174.600 -0.018 0.000 1.274 66 S CA -0.065 58.123 58.200 -0.021 0.000 1.023 66 S CB 1.190 64.378 63.200 -0.021 0.000 0.962 66 S HN -0.017 8.276 8.310 -0.029 0.000 0.523 67 S N 2.344 118.035 115.700 -0.015 0.000 3.039 67 S HA 0.041 4.504 4.470 -0.013 0.000 0.251 67 S C 0.049 174.643 174.600 -0.010 0.000 1.064 67 S CA 0.355 58.548 58.200 -0.012 0.000 0.822 67 S CB 0.156 63.349 63.200 -0.011 0.000 0.802 67 S HN 0.334 8.635 8.310 -0.014 0.000 0.519 68 G N 0.000 108.794 108.800 -0.010 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.956 3.960 -0.007 0.000 0.000 68 G CA 0.000 45.095 45.100 -0.008 0.000 0.000 68 G HN 0.000 8.284 8.290 -0.010 0.000 0.000