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 2dlm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKAA RLKFDFQAQS PKELTLQKGD IVYIHKEVDK NWLEGEHHGR DATA SEQUENCE LGIFPANYVE VLSGPSSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 0.871 116.558 115.700 -0.021 0.000 3.812 2 S HA -0.266 4.185 4.470 -0.032 0.000 0.341 2 S C -1.169 173.410 174.600 -0.034 0.000 1.057 2 S CA 0.364 58.546 58.200 -0.031 0.000 1.015 2 S CB 0.085 63.263 63.200 -0.035 0.000 0.893 2 S HN -0.021 8.279 8.310 -0.017 0.000 0.476 3 S N -0.708 114.975 115.700 -0.028 0.000 2.733 3 S HA 0.262 4.712 4.470 -0.034 0.000 0.294 3 S C -0.017 174.568 174.600 -0.025 0.000 1.149 3 S CA -0.456 57.727 58.200 -0.028 0.000 1.034 3 S CB 1.097 64.284 63.200 -0.021 0.000 1.015 3 S HN -0.291 8.005 8.310 -0.023 0.000 0.486 4 G N 5.944 114.727 108.800 -0.030 0.000 2.198 4 G HA2 -0.012 3.936 3.960 -0.020 0.000 0.057 4 G HA3 -0.012 3.936 3.960 -0.021 0.000 0.057 4 G C -1.073 173.809 174.900 -0.031 0.000 0.803 4 G CA -0.088 44.997 45.100 -0.025 0.000 1.140 4 G HN 0.278 8.547 8.290 -0.036 0.000 0.405 5 S N 1.809 117.491 115.700 -0.031 0.000 2.680 5 S HA 0.293 4.733 4.470 -0.049 0.000 0.262 5 S C 0.124 174.702 174.600 -0.037 0.000 1.138 5 S CA -0.195 57.984 58.200 -0.036 0.000 1.072 5 S CB 1.603 64.791 63.200 -0.020 0.000 1.097 5 S HN 0.163 8.458 8.310 -0.025 0.000 0.468 6 S N 5.799 121.456 115.700 -0.071 0.000 2.344 6 S HA -0.003 4.445 4.470 -0.037 0.000 0.217 6 S C 0.507 175.097 174.600 -0.016 0.000 1.033 6 S CA 1.290 59.449 58.200 -0.067 0.000 1.017 6 S CB 0.498 63.592 63.200 -0.176 0.000 0.941 6 S HN 0.395 8.645 8.310 -0.102 0.000 0.430 7 G N -0.287 108.503 108.800 -0.018 0.000 2.510 7 G HA2 0.099 4.078 3.960 0.033 0.000 0.277 7 G HA3 0.099 4.101 3.960 0.070 0.000 0.277 7 G C -1.941 172.989 174.900 0.050 0.000 1.223 7 G CA -0.505 44.616 45.100 0.036 0.000 0.887 7 G HN -0.490 7.764 8.290 -0.060 0.000 0.485 8 K N 0.837 121.287 120.400 0.083 0.000 2.164 8 K HA 0.280 4.640 4.320 0.067 0.000 0.258 8 K C -0.820 175.857 176.600 0.129 0.000 0.951 8 K CA -0.777 55.560 56.287 0.084 0.000 0.844 8 K CB 1.201 33.738 32.500 0.062 0.000 1.099 8 K HN 0.222 8.529 8.250 0.095 0.000 0.435 9 A N 3.446 126.339 122.820 0.122 0.000 2.354 9 A HA 0.358 4.794 4.320 0.194 0.000 0.269 9 A C -1.165 176.453 177.584 0.058 0.000 1.109 9 A CA -0.669 51.447 52.037 0.131 0.000 0.800 9 A CB 1.237 20.315 19.000 0.131 0.000 1.045 9 A HN 0.394 8.600 8.150 0.093 0.000 0.489 10 A N 1.555 124.387 122.820 0.020 0.000 2.374 10 A HA 0.429 4.740 4.320 -0.014 0.000 0.305 10 A C -1.974 175.567 177.584 -0.072 0.000 1.053 10 A CA -0.861 51.162 52.037 -0.023 0.000 0.726 10 A CB 2.973 21.961 19.000 -0.020 0.000 1.229 10 A HN 0.004 8.163 8.150 0.015 0.000 0.431 11 R N 4.000 124.455 120.500 -0.075 0.000 2.265 11 R HA 0.777 5.317 4.340 -0.101 -0.260 0.319 11 R C -0.382 175.843 176.300 -0.124 0.000 1.006 11 R CA -1.897 54.144 56.100 -0.099 0.000 0.880 11 R CB 2.060 32.306 30.300 -0.091 0.000 1.077 11 R HN 0.225 8.459 8.270 -0.061 0.000 0.454 12 L N 7.012 128.157 121.223 -0.130 0.000 2.534 12 L HA -0.114 4.305 4.340 -0.105 -0.142 0.271 12 L C 1.400 178.170 176.870 -0.166 0.000 1.178 12 L CA 0.575 55.349 54.840 -0.111 0.000 0.907 12 L CB -1.258 40.764 42.059 -0.063 0.000 1.164 12 L HN -0.136 8.018 8.230 -0.127 0.000 0.482 13 K N 3.244 123.537 120.400 -0.177 0.000 2.113 13 K HA -0.340 3.666 4.320 -0.523 0.000 0.208 13 K C -0.310 175.712 176.600 -0.963 0.000 1.047 13 K CA 3.273 59.291 56.287 -0.448 0.000 0.928 13 K CB 0.546 32.961 32.500 -0.143 0.000 0.716 13 K HN -0.016 8.181 8.250 -0.089 0.000 0.446 14 F N -7.040 112.899 119.950 -0.017 0.000 2.817 14 F HA 0.057 4.588 4.527 0.007 0.000 0.317 14 F C -2.435 173.434 175.800 0.115 0.000 1.168 14 F CA -1.415 56.597 58.000 0.020 0.000 0.911 14 F CB 3.080 42.067 39.000 -0.021 0.000 1.337 14 F HN -0.776 7.568 8.300 0.100 0.017 0.464 15 D N -0.534 120.055 120.400 0.314 0.000 2.389 15 D HA -0.249 4.563 4.640 0.187 -0.060 0.263 15 D C -1.360 175.134 176.300 0.323 0.000 1.255 15 D CA 0.587 54.726 54.000 0.233 0.000 0.914 15 D CB -0.985 39.901 40.800 0.143 0.000 1.116 15 D HN -0.043 8.526 8.370 0.331 0.000 0.502 16 F N 4.407 124.457 119.950 0.167 0.000 2.399 16 F HA 0.265 4.924 4.527 0.221 0.000 0.334 16 F C -1.417 174.405 175.800 0.037 0.000 1.097 16 F CA -0.887 57.192 58.000 0.132 0.000 1.076 16 F CB 2.944 41.984 39.000 0.068 0.000 1.162 16 F HN -0.053 8.462 8.300 0.359 0.000 0.495 17 Q N 6.067 125.275 119.800 -0.985 0.000 2.363 17 Q HA 0.147 4.202 4.340 -0.476 0.000 0.265 17 Q C -1.682 173.680 176.000 -1.064 0.000 1.032 17 Q CA -1.995 53.361 55.803 -0.745 0.000 0.746 17 Q CB 1.891 30.418 28.738 -0.352 0.000 1.237 17 Q HN 0.218 7.835 8.270 -1.087 0.000 0.475 18 A N 4.239 126.635 122.820 -0.706 0.000 2.396 18 A HA -0.076 4.031 4.320 -0.354 0.000 0.279 18 A C -1.218 176.270 177.584 -0.161 0.000 1.165 18 A CA 0.635 52.487 52.037 -0.309 0.000 0.824 18 A CB 0.228 19.256 19.000 0.047 0.000 1.100 18 A HN 0.275 8.150 8.150 -0.457 0.000 0.516 19 Q N 3.984 123.724 119.800 -0.101 0.000 2.212 19 Q HA -0.086 4.209 4.340 -0.075 0.000 0.199 19 Q C 0.744 176.732 176.000 -0.020 0.000 0.950 19 Q CA 0.918 56.687 55.803 -0.056 0.000 0.863 19 Q CB 0.709 29.426 28.738 -0.034 0.000 0.944 19 Q HN 0.537 8.874 8.270 -0.072 -0.110 0.465 20 S N -0.174 115.529 115.700 0.005 0.000 2.646 20 S HA 0.358 4.823 4.470 -0.009 0.000 0.276 20 S C -0.993 173.610 174.600 0.005 0.000 1.222 20 S CA -1.791 56.408 58.200 -0.001 0.000 1.014 20 S CB 0.882 64.075 63.200 -0.013 0.000 0.991 20 S HN -0.645 7.919 8.310 0.031 -0.235 0.533 21 P HA 0.064 4.488 4.420 0.006 0.000 0.221 21 P C 0.024 177.329 177.300 0.007 0.000 1.150 21 P CA 1.796 64.897 63.100 0.001 0.000 0.800 21 P CB 0.412 32.107 31.700 -0.007 0.000 0.787 22 K N -3.195 117.200 120.400 -0.009 0.000 2.062 22 K HA -0.202 4.111 4.320 -0.012 0.000 0.205 22 K C 0.993 177.602 176.600 0.015 0.000 1.051 22 K CA 1.773 58.049 56.287 -0.019 0.000 0.941 22 K CB -0.866 31.591 32.500 -0.071 0.000 0.719 22 K HN 0.000 8.208 8.250 -0.022 0.029 0.440 23 E N -0.234 119.996 120.200 0.050 0.000 2.451 23 E HA 0.013 4.630 4.350 0.155 -0.173 0.256 23 E C 0.200 176.924 176.600 0.208 0.000 1.294 23 E CA 0.985 57.486 56.400 0.169 0.000 1.005 23 E CB 0.514 30.382 29.700 0.279 0.000 0.990 23 E HN -0.411 7.966 8.360 0.027 0.000 0.505 24 L N -0.993 120.437 121.223 0.345 0.000 2.386 24 L HA 0.280 4.734 4.340 0.191 0.000 0.271 24 L C -1.006 176.076 176.870 0.354 0.000 0.993 24 L CA -1.293 53.724 54.840 0.295 0.000 0.819 24 L CB 3.539 45.794 42.059 0.325 0.000 1.294 24 L HN -0.297 8.220 8.230 0.478 0.000 0.414 25 T N 4.560 119.218 114.554 0.173 0.000 2.743 25 T HA 0.054 4.493 4.350 0.148 0.000 0.293 25 T C -1.059 173.690 174.700 0.082 0.000 0.945 25 T CA 0.531 62.697 62.100 0.111 0.000 1.030 25 T CB 0.251 69.119 68.868 -0.001 0.000 0.912 25 T HN 0.033 8.339 8.240 0.110 0.000 0.483 26 L N 5.895 127.207 121.223 0.147 0.000 2.371 26 L HA 0.346 4.659 4.340 -0.045 0.000 0.262 26 L C -2.331 174.580 176.870 0.069 0.000 1.006 26 L CA -1.171 53.695 54.840 0.043 0.000 0.818 26 L CB 3.209 45.264 42.059 -0.008 0.000 1.354 26 L HN -0.242 8.159 8.230 0.285 0.000 0.415 27 Q N 1.050 120.857 119.800 0.013 0.000 2.226 27 Q HA 0.162 4.539 4.340 0.063 0.000 0.256 27 Q C -1.628 174.388 176.000 0.027 0.000 0.962 27 Q CA -1.524 54.298 55.803 0.031 0.000 0.887 27 Q CB 3.637 32.378 28.738 0.005 0.000 1.282 27 Q HN 0.096 8.604 8.270 -0.034 -0.259 0.449 28 K N 3.415 123.844 120.400 0.049 0.000 2.437 28 K HA -0.396 3.874 4.320 0.004 0.053 0.277 28 K C 0.523 177.101 176.600 -0.037 0.000 1.073 28 K CA 1.124 57.418 56.287 0.011 0.000 1.105 28 K CB -0.567 31.956 32.500 0.039 0.000 0.881 28 K HN 0.276 8.569 8.250 0.073 0.000 0.475 29 G N 5.297 114.054 108.800 -0.073 0.000 2.526 29 G HA2 -0.362 3.543 3.960 -0.091 0.000 0.225 29 G HA3 -0.362 3.563 3.960 -0.059 0.000 0.225 29 G C -1.492 173.374 174.900 -0.057 0.000 1.120 29 G CA -0.030 45.027 45.100 -0.071 0.000 0.904 29 G HN 0.188 8.424 8.290 -0.089 0.000 0.498 30 D N -1.126 119.230 120.400 -0.073 0.000 2.490 30 D HA 0.281 4.891 4.640 -0.049 0.000 0.232 30 D C -1.858 174.384 176.300 -0.096 0.000 1.053 30 D CA -1.268 52.687 54.000 -0.075 0.000 0.914 30 D CB 3.393 44.133 40.800 -0.100 0.000 1.431 30 D HN -0.548 7.771 8.370 -0.086 0.000 0.483 31 I N 0.727 121.246 120.570 -0.084 0.000 2.362 31 I HA 0.635 4.927 4.170 -0.123 -0.196 0.289 31 I C -0.187 175.787 176.117 -0.237 0.000 0.994 31 I CA -2.597 58.626 61.300 -0.130 0.000 1.158 31 I CB 0.153 38.101 38.000 -0.086 0.000 1.315 31 I HN 0.284 8.469 8.210 -0.042 0.000 0.451 32 V N 2.410 122.155 119.914 -0.281 0.000 2.914 32 V HA 0.437 4.326 4.120 -0.385 0.000 0.314 32 V C -1.894 174.068 176.094 -0.219 0.000 1.084 32 V CA -1.813 60.298 62.300 -0.314 0.000 0.963 32 V CB 3.359 35.006 31.823 -0.292 0.000 1.025 32 V HN -0.293 7.770 8.190 -0.211 0.000 0.432 33 Y N 1.089 121.478 120.300 0.148 0.000 2.331 33 Y HA 0.239 4.859 4.550 0.116 0.000 0.338 33 Y C -0.354 175.686 175.900 0.232 0.000 0.992 33 Y CA -1.799 56.388 58.100 0.144 0.000 1.121 33 Y CB 0.902 39.415 38.460 0.088 0.000 1.184 33 Y HN 0.247 8.429 8.280 -0.162 0.000 0.469 34 I N 3.058 123.853 120.570 0.375 0.000 2.312 34 I HA 0.090 4.689 4.170 0.366 -0.209 0.291 34 I C -0.176 176.107 176.117 0.277 0.000 1.031 34 I CA -0.922 60.572 61.300 0.324 0.000 1.293 34 I CB -0.062 38.097 38.000 0.265 0.000 1.403 34 I HN 0.582 8.995 8.210 0.339 0.000 0.484 35 H N 9.706 128.850 119.070 0.123 0.000 2.306 35 H HA -0.085 4.518 4.556 0.078 0.000 0.307 35 H C 0.134 175.491 175.328 0.047 0.000 1.061 35 H CA 1.291 57.385 56.048 0.077 0.000 1.359 35 H CB 1.250 31.049 29.762 0.063 0.000 1.407 35 H HN 0.062 8.526 8.280 0.307 0.000 0.517 36 K N -3.600 116.810 120.400 0.017 0.000 2.495 36 K HA 0.198 4.475 4.320 -0.072 0.000 0.268 36 K C -2.459 174.131 176.600 -0.016 0.000 1.008 36 K CA -1.408 54.839 56.287 -0.067 0.000 0.882 36 K CB 2.846 35.257 32.500 -0.148 0.000 1.443 36 K HN -0.490 7.819 8.250 0.100 0.000 0.447 37 E N 0.814 121.005 120.200 -0.015 0.000 2.229 37 E HA -0.022 4.337 4.350 0.015 0.000 0.283 37 E C -0.887 175.715 176.600 0.003 0.000 1.030 37 E CA -0.945 55.459 56.400 0.006 0.000 0.836 37 E CB 0.711 30.421 29.700 0.016 0.000 1.068 37 E HN 0.307 8.651 8.360 -0.027 0.000 0.401 38 V N 6.542 126.467 119.914 0.019 0.000 2.326 38 V HA -0.030 4.086 4.120 -0.008 0.000 0.237 38 V C -0.060 176.071 176.094 0.062 0.000 1.044 38 V CA 2.023 64.336 62.300 0.021 0.000 1.035 38 V CB 0.664 32.493 31.823 0.011 0.000 0.675 38 V HN 0.271 8.478 8.190 0.027 0.000 0.470 39 D N -3.389 117.101 120.400 0.149 0.000 2.566 39 D HA 0.208 4.913 4.640 0.109 0.000 0.254 39 D C 0.383 176.769 176.300 0.144 0.000 1.090 39 D CA -1.251 52.855 54.000 0.176 0.000 1.034 39 D CB 2.680 43.672 40.800 0.321 0.000 1.434 39 D HN -0.558 7.801 8.370 0.203 0.133 0.509 40 K N 1.350 121.817 120.400 0.112 0.000 2.152 40 K HA -0.264 4.085 4.320 0.047 0.000 0.206 40 K C 0.268 176.883 176.600 0.025 0.000 1.048 40 K CA 2.515 58.838 56.287 0.060 0.000 0.933 40 K CB 0.052 32.582 32.500 0.050 0.000 0.721 40 K HN 0.305 8.628 8.250 0.121 0.000 0.447 41 N N -3.050 115.653 118.700 0.005 0.000 2.200 41 N HA 0.179 4.837 4.740 -0.138 0.000 0.224 41 N C -1.976 173.285 175.510 -0.415 0.000 1.179 41 N CA -0.200 52.734 53.050 -0.192 0.000 0.877 41 N CB 1.966 40.295 38.487 -0.264 0.000 1.072 41 N HN -0.113 8.310 8.380 0.103 0.019 0.519 42 W N -1.451 119.843 121.300 -0.009 0.000 2.950 42 W HA 0.356 5.107 4.660 -0.041 -0.115 0.340 42 W C -1.184 175.287 176.519 -0.081 0.000 1.139 42 W CA -0.750 56.566 57.345 -0.048 0.000 1.188 42 W CB 3.549 32.973 29.460 -0.060 0.000 1.426 42 W HN -0.238 7.820 8.180 0.163 0.219 0.531 43 L N -1.493 119.787 121.223 0.095 0.000 2.424 43 L HA 0.379 4.787 4.340 -0.015 -0.077 0.258 43 L C -2.311 174.300 176.870 -0.432 0.000 0.995 43 L CA -0.926 53.858 54.840 -0.092 0.000 0.821 43 L CB 4.511 46.580 42.059 0.016 0.000 1.383 43 L HN 0.711 9.016 8.230 0.125 0.000 0.410 44 E N 0.390 120.417 120.200 -0.287 0.000 2.242 44 E HA 0.315 4.408 4.350 -0.428 0.000 0.275 44 E C -1.086 175.384 176.600 -0.217 0.000 1.002 44 E CA -1.503 54.719 56.400 -0.295 0.000 0.841 44 E CB 3.351 33.005 29.700 -0.076 0.000 1.109 44 E HN 0.064 8.348 8.360 -0.126 0.000 0.394 45 G N 1.927 110.648 108.800 -0.133 0.000 2.732 45 G HA2 0.455 4.699 3.960 0.282 0.000 0.296 45 G HA3 0.455 4.784 3.960 0.617 0.001 0.296 45 G C -3.042 172.019 174.900 0.268 0.000 1.448 45 G CA 0.288 45.546 45.100 0.262 0.000 0.911 45 G HN 0.006 8.184 8.290 -0.187 0.000 0.528 46 E N 0.887 121.240 120.200 0.254 0.000 2.222 46 E HA 0.313 4.780 4.350 0.196 0.000 0.267 46 E C -2.309 174.430 176.600 0.232 0.000 0.884 46 E CA -1.613 54.907 56.400 0.200 0.000 0.764 46 E CB 3.046 32.808 29.700 0.103 0.000 1.169 46 E HN -0.271 8.253 8.360 0.274 0.000 0.413 47 H N 4.684 123.826 119.070 0.121 0.000 2.690 47 H HA 0.415 5.023 4.556 0.086 0.000 0.368 47 H C -1.091 174.320 175.328 0.137 0.000 1.150 47 H CA -1.167 54.939 56.048 0.097 0.000 1.174 47 H CB 4.222 34.014 29.762 0.049 0.000 1.684 47 H HN -0.015 8.422 8.280 0.261 0.000 0.538 48 H N 4.608 123.573 119.070 -0.175 0.000 3.276 48 H HA -0.342 4.213 4.556 -0.001 0.000 0.247 48 H C 0.155 175.559 175.328 0.127 0.000 0.991 48 H CA 1.113 57.148 56.048 -0.023 0.000 1.431 48 H CB -0.799 28.906 29.762 -0.094 0.000 1.548 48 H HN 0.574 8.570 8.280 -0.474 0.000 0.513 49 G N 6.898 115.735 108.800 0.062 0.000 2.424 49 G HA2 -0.324 3.603 3.960 -0.055 0.000 0.207 49 G HA3 -0.324 3.567 3.960 -0.114 0.000 0.207 49 G C -1.398 173.533 174.900 0.050 0.000 1.061 49 G CA -0.289 44.792 45.100 -0.033 0.000 0.657 49 G HN 0.268 8.662 8.290 0.173 0.000 0.508 50 R N 1.374 121.944 120.500 0.116 0.000 2.575 50 R HA 0.405 4.790 4.340 0.074 0.000 0.293 50 R C -2.251 174.138 176.300 0.148 0.000 0.983 50 R CA -0.815 55.347 56.100 0.103 0.000 0.887 50 R CB 2.691 33.031 30.300 0.067 0.000 1.184 50 R HN -0.276 8.041 8.270 0.194 0.069 0.445 51 L N 3.155 124.448 121.223 0.117 0.000 2.401 51 L HA 0.274 4.715 4.340 0.168 0.000 0.266 51 L C -2.046 174.884 176.870 0.100 0.000 0.991 51 L CA -0.837 54.078 54.840 0.125 0.000 0.818 51 L CB 3.065 45.181 42.059 0.096 0.000 1.321 51 L HN 0.314 8.597 8.230 0.089 0.000 0.413 52 G N 3.310 112.173 108.800 0.105 0.000 2.498 52 G HA2 0.431 4.407 3.960 0.026 0.000 0.181 52 G HA3 0.431 4.583 3.960 0.075 -0.147 0.181 52 G C -3.107 171.787 174.900 -0.010 0.000 1.169 52 G CA 0.645 45.779 45.100 0.056 0.000 0.992 52 G HN -0.006 8.366 8.290 0.135 0.000 0.490 53 I N -4.339 116.211 120.570 -0.034 0.000 3.042 53 I HA 0.898 4.829 4.170 -0.530 -0.079 0.310 53 I C -2.797 173.307 176.117 -0.021 0.000 1.117 53 I CA -2.413 58.754 61.300 -0.222 0.000 1.003 53 I CB 4.141 42.036 38.000 -0.176 0.000 1.228 53 I HN -0.427 7.801 8.210 0.030 0.000 0.443 54 F N -5.921 114.156 119.950 0.212 0.000 2.668 54 F HA 0.663 5.289 4.527 0.165 0.000 0.309 54 F C -3.231 172.608 175.800 0.065 0.000 1.117 54 F CA -3.063 54.993 58.000 0.093 0.000 0.951 54 F CB 0.741 39.656 39.000 -0.143 0.000 1.323 54 F HN 0.458 8.327 8.300 -0.718 0.000 0.451 55 P HA 0.119 3.989 4.420 -1.152 -0.141 0.271 55 P C -0.598 176.576 177.300 -0.211 0.000 1.216 55 P CA -0.690 62.018 63.100 -0.653 0.000 0.771 55 P CB 0.279 31.463 31.700 -0.861 0.000 0.864 56 A N 2.303 124.999 122.820 -0.207 0.000 2.206 56 A HA -0.145 4.214 4.320 0.066 0.000 0.211 56 A C 0.946 178.504 177.584 -0.043 0.000 1.158 56 A CA 1.789 53.801 52.037 -0.042 0.000 0.761 56 A CB -0.158 18.822 19.000 -0.034 0.000 0.801 56 A HN 0.618 8.410 8.150 -0.392 0.123 0.473 57 N N -1.415 117.244 118.700 -0.068 0.000 2.290 57 N HA -0.221 4.507 4.740 -0.020 0.000 0.179 57 N C 0.223 175.777 175.510 0.074 0.000 1.016 57 N CA 2.168 55.223 53.050 0.009 0.000 0.871 57 N CB 0.430 38.936 38.487 0.031 0.000 0.987 57 N HN 0.023 8.229 8.380 -0.172 0.071 0.431 58 Y N -3.989 116.231 120.300 -0.134 0.000 2.477 58 Y HA -0.049 4.513 4.550 0.020 0.000 0.303 58 Y C -1.260 174.579 175.900 -0.102 0.000 1.202 58 Y CA -0.647 57.405 58.100 -0.081 0.000 1.282 58 Y CB -0.257 38.111 38.460 -0.153 0.000 1.071 58 Y HN -0.654 7.763 8.280 0.227 0.000 0.510 59 V N -7.958 111.967 119.914 0.017 0.000 2.808 59 V HA 0.446 4.529 4.120 -0.061 0.000 0.308 59 V C -1.476 174.606 176.094 -0.021 0.000 1.099 59 V CA -3.154 59.125 62.300 -0.035 0.000 0.920 59 V CB 3.589 35.375 31.823 -0.062 0.000 1.014 59 V HN -1.005 6.994 8.190 0.028 0.207 0.425 60 E N 4.481 124.660 120.200 -0.035 0.000 2.314 60 E HA 0.280 4.624 4.350 -0.010 0.000 0.272 60 E C -1.076 175.513 176.600 -0.018 0.000 0.884 60 E CA -1.976 54.410 56.400 -0.023 0.000 0.753 60 E CB 3.903 33.584 29.700 -0.033 0.000 1.213 60 E HN -0.048 8.279 8.360 -0.055 0.000 0.432 61 V N 5.436 125.348 119.914 -0.002 0.000 2.390 61 V HA -0.102 4.024 4.120 0.009 0.000 0.260 61 V C 0.188 176.280 176.094 -0.004 0.000 1.043 61 V CA 0.724 63.027 62.300 0.005 0.000 1.047 61 V CB -0.568 31.264 31.823 0.016 0.000 1.066 61 V HN 0.341 8.532 8.190 0.002 0.000 0.481 62 L N 4.963 126.181 121.223 -0.009 0.000 2.466 62 L HA 0.303 4.632 4.340 -0.018 0.000 0.257 62 L C -0.666 176.202 176.870 -0.004 0.000 1.189 62 L CA 0.009 54.841 54.840 -0.014 0.000 0.813 62 L CB 0.530 42.575 42.059 -0.023 0.000 1.118 62 L HN -0.211 8.014 8.230 -0.009 0.000 0.471 63 S N 0.847 116.543 115.700 -0.006 0.000 2.599 63 S HA 0.335 4.806 4.470 0.003 0.000 0.294 63 S C -0.499 174.099 174.600 -0.003 0.000 1.094 63 S CA -0.538 57.661 58.200 -0.002 0.000 0.931 63 S CB 1.673 64.872 63.200 -0.002 0.000 1.093 63 S HN -0.221 8.082 8.310 -0.012 0.000 0.488 64 G N 0.820 109.620 108.800 0.000 0.000 2.454 64 G HA2 0.522 4.481 3.960 -0.003 0.000 0.329 64 G HA3 0.522 4.483 3.960 0.002 0.000 0.329 64 G C -1.151 173.749 174.900 -0.001 0.000 1.177 64 G CA -2.325 42.775 45.100 -0.000 0.000 0.951 64 G HN 0.200 8.491 8.290 0.002 0.000 0.485 65 P HA 0.050 4.468 4.420 -0.002 0.000 0.239 65 P C 0.023 177.323 177.300 -0.001 0.000 1.184 65 P CA 0.102 63.201 63.100 -0.002 0.000 0.760 65 P CB 0.589 32.287 31.700 -0.002 0.000 0.884 66 S N -1.313 114.387 115.700 0.000 0.000 2.408 66 S HA -0.282 4.188 4.470 0.001 0.000 0.241 66 S C 0.739 175.339 174.600 0.000 0.000 1.080 66 S CA 2.263 60.463 58.200 0.001 0.000 1.109 66 S CB -0.248 62.953 63.200 0.002 0.000 0.966 66 S HN -0.102 8.108 8.310 0.001 0.100 0.449 67 S N 1.133 116.834 115.700 0.000 0.000 2.540 67 S HA 0.119 4.589 4.470 -0.000 0.000 0.275 67 S C -0.278 174.322 174.600 -0.000 0.000 1.123 67 S CA -0.255 57.945 58.200 0.000 0.000 0.907 67 S CB 1.915 65.115 63.200 0.001 0.000 1.081 67 S HN -0.654 7.655 8.310 0.000 0.002 0.476 68 G N 0.000 108.800 108.800 -0.000 0.000 0.000 68 G HA2 0.000 nan 3.960 nan 0.000 0.000 68 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 68 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 68 G HN 0.000 8.290 8.290 -0.000 0.000 0.000