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 2ed1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNKV RRVKTIYDCQ ADNDDELTFI EGEVIIVTGE EDQEWWIGHI DATA SEQUENCE EGQPERKGVF PVSFVHILSD SGPSSG 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 0.000 1 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 1 G C 0.000 174.900 174.900 0.001 0.000 0.000 1 G CA 0.000 45.100 45.100 0.001 0.000 0.000 2 S N 2.874 118.574 115.700 -0.000 0.000 2.552 2 S HA 0.211 4.681 4.470 0.000 0.000 0.314 2 S C -0.021 174.578 174.600 -0.000 0.000 1.099 2 S CA -0.327 57.873 58.200 -0.000 0.000 1.070 2 S CB 1.490 64.690 63.200 -0.001 0.000 0.998 2 S HN 0.046 8.356 8.310 -0.001 0.000 0.474 3 S N 6.432 122.132 115.700 0.000 0.000 2.503 3 S HA -0.038 4.433 4.470 0.001 0.000 0.317 3 S C -0.504 174.095 174.600 -0.001 0.000 1.162 3 S CA 0.533 58.733 58.200 0.001 0.000 1.124 3 S CB 0.105 63.306 63.200 0.002 0.000 1.207 3 S HN 0.574 8.884 8.310 0.001 0.000 0.538 4 G N 4.039 112.838 108.800 -0.002 0.000 2.525 4 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.234 4 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.234 4 G C -1.523 173.375 174.900 -0.004 0.000 3.352 4 G CA -0.588 44.511 45.100 -0.003 0.000 0.863 4 G HN -0.088 8.201 8.290 -0.002 0.000 0.529 5 S N 0.041 115.737 115.700 -0.006 0.000 2.578 5 S HA 0.184 4.651 4.470 -0.006 0.000 0.283 5 S C 0.417 175.013 174.600 -0.008 0.000 1.195 5 S CA -0.807 57.389 58.200 -0.007 0.000 1.050 5 S CB 1.819 65.013 63.200 -0.009 0.000 1.012 5 S HN -0.385 7.921 8.310 -0.006 0.000 0.511 6 S N 4.533 120.229 115.700 -0.008 0.000 2.465 6 S HA -0.106 4.360 4.470 -0.008 0.000 0.307 6 S C 0.015 174.608 174.600 -0.011 0.000 1.187 6 S CA 1.024 59.219 58.200 -0.008 0.000 1.141 6 S CB 0.005 63.200 63.200 -0.007 0.000 1.108 6 S HN 0.339 8.645 8.310 -0.007 0.000 0.525 7 G N 3.964 112.757 108.800 -0.012 0.000 2.858 7 G HA2 -0.288 3.663 3.960 -0.015 0.000 0.272 7 G HA3 -0.288 3.663 3.960 -0.015 0.000 0.272 7 G C -1.946 172.943 174.900 -0.019 0.000 1.003 7 G CA -0.116 44.975 45.100 -0.015 0.000 1.241 7 G HN 0.196 8.479 8.290 -0.011 0.000 0.569 8 N N -0.658 118.030 118.700 -0.020 0.000 2.249 8 N HA 0.194 4.917 4.740 -0.029 0.000 0.296 8 N C -1.607 173.886 175.510 -0.028 0.000 1.051 8 N CA -0.247 52.789 53.050 -0.024 0.000 0.815 8 N CB 2.210 40.685 38.487 -0.019 0.000 1.487 8 N HN -0.153 8.216 8.380 -0.017 0.000 0.475 9 K N 3.131 123.508 120.400 -0.039 0.000 2.572 9 K HA 0.283 4.581 4.320 -0.037 0.000 0.263 9 K C -1.667 174.894 176.600 -0.065 0.000 0.932 9 K CA -0.295 55.965 56.287 -0.045 0.000 0.838 9 K CB 0.934 33.407 32.500 -0.044 0.000 1.366 9 K HN 0.229 8.452 8.250 -0.045 0.000 0.425 10 V N 0.544 120.418 119.914 -0.067 0.000 3.234 10 V HA 0.254 4.307 4.120 -0.113 0.000 0.317 10 V C -1.481 174.546 176.094 -0.112 0.000 1.081 10 V CA -1.486 60.758 62.300 -0.094 0.000 1.037 10 V CB 2.074 33.850 31.823 -0.078 0.000 1.148 10 V HN 0.025 8.184 8.190 -0.052 0.000 0.453 11 R N 0.833 121.244 120.500 -0.149 0.000 2.387 11 R HA 0.287 4.554 4.340 -0.121 0.000 0.314 11 R C -1.156 175.092 176.300 -0.087 0.000 0.958 11 R CA -0.933 55.077 56.100 -0.151 0.000 0.846 11 R CB 2.259 32.385 30.300 -0.291 0.000 1.147 11 R HN -0.104 8.066 8.270 -0.166 0.000 0.447 12 R N 4.737 125.201 120.500 -0.059 0.000 2.407 12 R HA 0.651 5.117 4.340 -0.041 -0.151 0.303 12 R C -0.611 175.674 176.300 -0.026 0.000 0.981 12 R CA -0.777 55.298 56.100 -0.043 0.000 0.905 12 R CB 1.988 32.257 30.300 -0.053 0.000 1.099 12 R HN 0.469 8.701 8.270 -0.064 0.000 0.459 13 V N -4.596 115.312 119.914 -0.011 0.000 3.167 13 V HA 0.562 4.626 4.120 -0.093 0.000 0.310 13 V C -2.258 173.798 176.094 -0.063 0.000 1.207 13 V CA -2.915 59.375 62.300 -0.016 0.000 1.059 13 V CB 4.165 36.081 31.823 0.155 0.000 1.079 13 V HN 0.026 8.204 8.190 -0.020 0.000 0.446 14 K N 0.148 120.524 120.400 -0.041 0.000 2.482 14 K HA 0.714 5.190 4.320 -0.054 -0.189 0.251 14 K C -0.516 176.110 176.600 0.042 0.000 0.936 14 K CA -1.898 54.400 56.287 0.019 0.000 0.791 14 K CB 4.200 36.773 32.500 0.120 0.000 1.213 14 K HN -0.103 8.124 8.250 -0.039 0.000 0.428 15 T N 5.557 120.057 114.554 -0.090 0.000 2.933 15 T HA 0.142 4.404 4.350 -0.146 0.000 0.263 15 T C 1.349 176.022 174.700 -0.044 0.000 0.925 15 T CA 0.068 62.104 62.100 -0.107 0.000 1.156 15 T CB -0.649 68.148 68.868 -0.118 0.000 0.916 15 T HN 0.660 8.722 8.240 -0.118 0.107 0.601 16 I N 0.228 120.680 120.570 -0.196 0.000 3.001 16 I HA -0.042 3.920 4.170 -0.347 0.000 0.268 16 I C -0.808 174.991 176.117 -0.530 0.000 1.267 16 I CA 1.351 62.355 61.300 -0.494 0.000 1.472 16 I CB -0.263 37.218 38.000 -0.866 0.000 1.089 16 I HN -0.124 7.985 8.210 -0.169 0.000 0.468 17 Y N -3.693 116.662 120.300 0.091 0.000 2.638 17 Y HA 0.221 4.795 4.550 0.041 0.000 0.339 17 Y C -1.211 174.867 175.900 0.297 0.000 1.084 17 Y CA -2.084 56.082 58.100 0.109 0.000 1.068 17 Y CB 3.420 41.846 38.460 -0.058 0.000 1.294 17 Y HN -0.816 7.425 8.280 0.051 0.070 0.480 18 D N -0.201 120.438 120.400 0.398 0.000 2.229 18 D HA 0.172 5.049 4.640 0.305 -0.054 0.249 18 D C -1.040 175.384 176.300 0.206 0.000 1.027 18 D CA -0.522 53.640 54.000 0.270 0.000 0.923 18 D CB 1.501 42.389 40.800 0.146 0.000 1.174 18 D HN -0.179 8.393 8.370 0.337 0.000 0.443 19 C N 2.048 121.291 119.300 -0.094 0.000 3.285 19 C HA 0.167 4.590 4.460 -0.062 0.000 0.325 19 C C -2.452 172.337 174.990 -0.335 0.000 1.304 19 C CA -0.559 58.298 59.018 -0.268 0.000 1.319 19 C CB 2.794 30.172 27.740 -0.602 0.000 1.640 19 C HN -0.113 8.027 8.230 -0.151 0.000 0.477 20 Q N 2.745 122.414 119.800 -0.218 0.000 2.771 20 Q HA 0.176 4.409 4.340 -0.179 0.000 0.247 20 Q C -1.330 174.597 176.000 -0.121 0.000 0.986 20 Q CA -1.407 54.304 55.803 -0.153 0.000 0.713 20 Q CB -0.023 28.669 28.738 -0.077 0.000 1.241 20 Q HN 0.326 8.495 8.270 -0.167 0.000 0.488 21 A N 6.283 129.020 122.820 -0.138 0.000 2.584 21 A HA -0.135 4.151 4.320 -0.057 0.000 0.239 21 A C -0.238 177.326 177.584 -0.033 0.000 1.043 21 A CA 1.233 53.232 52.037 -0.064 0.000 0.756 21 A CB 0.465 19.450 19.000 -0.025 0.000 0.963 21 A HN 0.049 8.078 8.150 -0.202 0.000 0.511 22 D N 1.213 121.602 120.400 -0.017 0.000 2.201 22 D HA -0.116 4.516 4.640 -0.014 0.000 0.209 22 D C -0.122 176.176 176.300 -0.004 0.000 0.961 22 D CA 0.872 54.866 54.000 -0.011 0.000 0.861 22 D CB 0.161 40.956 40.800 -0.008 0.000 0.997 22 D HN 0.010 8.372 8.370 -0.012 0.000 0.486 23 N N -0.334 118.366 118.700 0.001 0.000 2.491 23 N HA 0.035 4.776 4.740 0.002 0.000 0.279 23 N C -0.206 175.313 175.510 0.014 0.000 1.236 23 N CA -0.581 52.472 53.050 0.004 0.000 0.982 23 N CB 1.387 39.874 38.487 -0.000 0.000 1.194 23 N HN -0.519 7.862 8.380 0.002 0.000 0.582 24 D N -2.785 117.625 120.400 0.017 0.000 2.120 24 D HA -0.183 4.473 4.640 0.027 0.000 0.202 24 D C 0.739 177.064 176.300 0.042 0.000 0.972 24 D CA 1.994 56.010 54.000 0.026 0.000 0.837 24 D CB 0.102 40.914 40.800 0.022 0.000 0.989 24 D HN 0.202 8.579 8.370 0.011 0.000 0.469 25 D N -0.198 120.224 120.400 0.037 0.000 2.133 25 D HA -0.317 4.357 4.640 0.056 0.000 0.192 25 D C 0.129 176.481 176.300 0.086 0.000 1.001 25 D CA 2.708 56.739 54.000 0.051 0.000 0.844 25 D CB -0.077 40.739 40.800 0.027 0.000 0.944 25 D HN 0.151 8.536 8.370 0.024 0.000 0.447 26 E N -2.709 117.540 120.200 0.082 0.000 2.384 26 E HA -0.151 4.445 4.350 0.186 -0.134 0.266 26 E C -0.566 176.118 176.600 0.139 0.000 1.012 26 E CA 0.448 56.926 56.400 0.131 0.000 0.901 26 E CB 0.474 30.232 29.700 0.097 0.000 0.967 26 E HN -0.367 8.020 8.360 0.052 0.003 0.435 27 L N 5.723 127.078 121.223 0.221 0.000 2.305 27 L HA 0.164 4.596 4.340 0.153 0.000 0.281 27 L C -0.497 176.466 176.870 0.156 0.000 1.085 27 L CA -0.343 54.626 54.840 0.214 0.000 0.813 27 L CB 1.234 43.462 42.059 0.281 0.000 1.157 27 L HN -0.377 8.039 8.230 0.309 0.000 0.436 28 T N 8.652 123.251 114.554 0.076 0.000 2.733 28 T HA 0.288 4.506 4.350 -0.219 0.000 0.294 28 T C -1.055 173.665 174.700 0.033 0.000 0.956 28 T CA -0.154 61.915 62.100 -0.053 0.000 0.987 28 T CB -0.016 68.831 68.868 -0.034 0.000 0.920 28 T HN 0.263 8.556 8.240 0.089 0.000 0.470 29 F N 3.148 123.107 119.950 0.014 0.000 2.790 29 F HA 0.762 5.289 4.527 -0.001 0.000 0.337 29 F C -2.906 172.917 175.800 0.038 0.000 1.163 29 F CA -2.433 55.570 58.000 0.006 0.000 0.997 29 F CB 2.720 41.700 39.000 -0.033 0.000 1.437 29 F HN -0.164 7.652 8.300 -0.806 0.000 0.512 30 I N -8.475 112.315 120.570 0.366 0.000 3.006 30 I HA 0.374 4.670 4.170 0.209 0.000 0.306 30 I C -1.634 174.642 176.117 0.265 0.000 1.250 30 I CA -2.088 59.359 61.300 0.245 0.000 0.996 30 I CB 4.314 42.385 38.000 0.119 0.000 1.261 30 I HN 0.025 8.476 8.210 0.402 0.000 0.442 31 E N 3.800 124.127 120.200 0.212 0.000 2.606 31 E HA -0.360 4.322 4.350 0.159 -0.236 0.248 31 E C 0.597 177.251 176.600 0.090 0.000 1.005 31 E CA 1.671 58.161 56.400 0.149 0.000 0.946 31 E CB -0.341 29.435 29.700 0.126 0.000 0.928 31 E HN 0.261 8.738 8.360 0.195 0.000 0.494 32 G N 7.292 116.129 108.800 0.062 0.000 2.237 32 G HA2 -0.316 3.659 3.960 0.025 0.000 0.153 32 G HA3 -0.316 3.668 3.960 0.040 0.000 0.153 32 G C -1.387 173.536 174.900 0.038 0.000 1.039 32 G CA -0.282 44.842 45.100 0.040 0.000 0.719 32 G HN 0.419 8.742 8.290 0.055 0.000 0.491 33 E N -1.135 119.082 120.200 0.028 0.000 2.392 33 E HA 0.446 4.803 4.350 0.011 0.000 0.269 33 E C -1.919 174.649 176.600 -0.054 0.000 0.924 33 E CA -2.302 54.100 56.400 0.003 0.000 0.784 33 E CB 4.364 34.084 29.700 0.033 0.000 1.292 33 E HN -0.208 8.167 8.360 0.026 0.000 0.447 34 V N 0.925 120.800 119.914 -0.065 0.000 2.628 34 V HA 0.737 4.968 4.120 -0.103 -0.173 0.306 34 V C -0.785 175.219 176.094 -0.149 0.000 1.045 34 V CA -1.309 60.935 62.300 -0.093 0.000 0.905 34 V CB 2.653 34.446 31.823 -0.050 0.000 0.997 34 V HN 0.362 8.528 8.190 -0.041 0.000 0.436 35 I N 4.866 125.315 120.570 -0.202 0.000 2.608 35 I HA 0.233 4.257 4.170 -0.244 0.000 0.295 35 I C -1.596 174.424 176.117 -0.162 0.000 1.049 35 I CA -1.245 59.888 61.300 -0.278 0.000 1.063 35 I CB 4.284 41.886 38.000 -0.663 0.000 1.248 35 I HN 0.087 8.198 8.210 -0.164 0.000 0.424 36 I N 5.885 126.324 120.570 -0.218 0.000 2.337 36 I HA 0.228 4.317 4.170 -0.134 0.000 0.285 36 I C -0.785 175.213 176.117 -0.198 0.000 1.041 36 I CA -2.970 58.188 61.300 -0.237 0.000 1.199 36 I CB -0.967 36.797 38.000 -0.394 0.000 1.370 36 I HN -0.167 7.876 8.210 -0.279 0.000 0.470 37 V N 9.102 128.989 119.914 -0.045 0.000 2.450 37 V HA -0.146 4.275 4.120 0.122 -0.228 0.281 37 V C 0.740 176.768 176.094 -0.110 0.000 1.019 37 V CA 1.904 64.194 62.300 -0.016 0.000 1.062 37 V CB -0.346 31.401 31.823 -0.127 0.000 0.979 37 V HN 0.440 8.614 8.190 -0.028 0.000 0.477 38 T N 6.566 121.079 114.554 -0.067 0.000 3.058 38 T HA 0.205 4.510 4.350 -0.074 0.000 0.247 38 T C 0.716 175.393 174.700 -0.038 0.000 0.987 38 T CA 0.307 62.375 62.100 -0.053 0.000 1.062 38 T CB 1.292 70.156 68.868 -0.006 0.000 1.048 38 T HN 0.860 8.989 8.240 -0.008 0.106 0.468 39 G N 3.987 112.786 108.800 -0.001 0.000 4.160 39 G HA2 0.168 4.117 3.960 -0.018 0.000 0.341 39 G HA3 0.168 4.149 3.960 0.035 0.000 0.341 39 G C -1.671 173.242 174.900 0.021 0.000 1.510 39 G CA -0.435 44.669 45.100 0.007 0.000 1.011 39 G HN -0.781 7.528 8.290 0.032 0.000 0.491 40 E N 2.169 122.336 120.200 -0.055 0.000 2.493 40 E HA -0.231 4.254 4.350 0.101 -0.074 0.255 40 E C -0.929 175.741 176.600 0.117 0.000 0.999 40 E CA -0.283 56.114 56.400 -0.006 0.000 0.934 40 E CB -0.401 29.117 29.700 -0.304 0.000 0.940 40 E HN -0.372 7.911 8.360 -0.128 0.000 0.473 41 E N 5.856 126.180 120.200 0.206 0.000 2.021 41 E HA -0.103 4.306 4.350 0.099 0.000 0.189 41 E C -0.063 176.637 176.600 0.166 0.000 0.980 41 E CA 1.968 58.459 56.400 0.152 0.000 0.803 41 E CB 0.931 30.711 29.700 0.134 0.000 0.766 41 E HN 0.140 8.665 8.360 0.276 0.000 0.449 42 D N -4.616 115.934 120.400 0.250 0.000 2.732 42 D HA 0.290 5.032 4.640 0.169 0.000 0.292 42 D C -1.065 175.404 176.300 0.281 0.000 1.135 42 D CA -0.971 53.158 54.000 0.216 0.000 1.071 42 D CB 2.327 43.231 40.800 0.174 0.000 1.457 42 D HN 0.045 8.505 8.370 0.326 0.105 0.547 43 Q N -1.249 118.667 119.800 0.193 0.000 2.482 43 Q HA -0.116 4.436 4.340 0.353 0.000 0.209 43 Q C 0.143 176.110 176.000 -0.054 0.000 0.961 43 Q CA 1.912 57.817 55.803 0.169 0.000 0.945 43 Q CB 0.351 29.160 28.738 0.118 0.000 1.012 43 Q HN 0.104 8.465 8.270 0.151 0.000 0.515 44 E N -4.561 115.596 120.200 -0.072 0.000 2.391 44 E HA 0.129 4.249 4.350 -0.384 0.000 0.206 44 E C -1.948 174.328 176.600 -0.540 0.000 0.851 44 E CA 0.603 56.849 56.400 -0.257 0.000 1.059 44 E CB 1.597 31.293 29.700 -0.005 0.000 1.065 44 E HN -0.070 8.262 8.360 0.086 0.080 0.512 45 W N -1.014 120.087 121.300 -0.332 0.000 2.587 45 W HA 0.291 4.816 4.660 -0.466 -0.145 0.324 45 W C -1.314 175.082 176.519 -0.205 0.000 1.040 45 W CA -0.868 56.279 57.345 -0.330 0.000 1.222 45 W CB 2.212 31.583 29.460 -0.149 0.000 1.381 45 W HN -0.462 7.844 8.180 0.210 0.000 0.483 46 W N -0.376 120.704 121.300 -0.367 0.000 2.820 46 W HA 0.372 4.939 4.660 -0.155 0.000 0.350 46 W C -1.924 174.401 176.519 -0.322 0.000 1.116 46 W CA -2.473 54.636 57.345 -0.393 0.000 1.146 46 W CB 3.876 33.030 29.460 -0.509 0.000 1.433 46 W HN 0.774 8.582 8.180 -0.620 0.000 0.561 47 I N -1.807 118.902 120.570 0.231 0.000 2.433 47 I HA 0.133 4.572 4.170 0.448 0.000 0.292 47 I C -1.297 175.039 176.117 0.364 0.000 1.001 47 I CA -1.181 60.316 61.300 0.329 0.000 1.119 47 I CB 2.018 40.138 38.000 0.200 0.000 1.289 47 I HN 0.226 8.553 8.210 0.196 0.000 0.438 48 G N 3.685 112.732 108.800 0.411 0.000 2.576 48 G HA2 0.548 4.533 3.960 -0.026 0.000 0.290 48 G HA3 0.548 4.559 3.960 0.106 0.013 0.290 48 G C -3.026 171.882 174.900 0.013 0.000 1.442 48 G CA 0.286 45.450 45.100 0.106 0.000 0.792 48 G HN -0.230 8.352 8.290 0.487 0.000 0.491 49 H N -2.348 116.744 119.070 0.038 0.000 2.524 49 H HA 0.814 5.524 4.556 0.014 -0.147 0.353 49 H C 0.659 175.967 175.328 -0.035 0.000 1.136 49 H CA -3.341 52.712 56.048 0.007 0.000 1.193 49 H CB 2.163 31.939 29.762 0.022 0.000 1.558 49 H HN -0.401 7.393 8.280 -0.810 0.000 0.515 50 I N 2.895 123.533 120.570 0.114 0.000 2.845 50 I HA -0.258 4.079 4.170 -0.031 -0.185 0.290 50 I C 0.454 176.643 176.117 0.121 0.000 1.202 50 I CA -0.910 60.422 61.300 0.053 0.000 1.406 50 I CB -2.070 35.957 38.000 0.044 0.000 1.383 50 I HN 0.042 8.321 8.210 0.114 0.000 0.549 51 E N 9.450 129.694 120.200 0.072 0.000 2.765 51 E HA -0.347 4.093 4.350 0.150 0.000 0.256 51 E C 1.139 177.779 176.600 0.066 0.000 0.935 51 E CA 2.182 58.633 56.400 0.085 0.000 0.954 51 E CB 0.263 29.980 29.700 0.029 0.000 0.908 51 E HN -0.450 7.915 8.360 0.007 0.000 0.500 52 G N 6.706 115.544 108.800 0.063 0.000 2.396 52 G HA2 -0.386 3.581 3.960 0.013 0.000 0.242 52 G HA3 -0.386 3.586 3.960 0.021 0.000 0.242 52 G C -0.579 174.325 174.900 0.007 0.000 1.069 52 G CA 0.761 45.876 45.100 0.023 0.000 0.633 52 G HN 0.509 8.852 8.290 0.088 0.000 0.517 53 Q N 1.286 121.101 119.800 0.025 0.000 2.636 53 Q HA 0.463 4.799 4.340 -0.007 0.000 0.233 53 Q C -1.422 174.580 176.000 0.003 0.000 1.143 53 Q CA -3.337 52.472 55.803 0.011 0.000 0.969 53 Q CB 0.377 29.131 28.738 0.027 0.000 1.185 53 Q HN -0.045 8.026 8.270 0.051 0.230 0.546 54 P HA -0.118 4.127 4.420 -0.291 0.000 0.219 54 P C 0.067 177.331 177.300 -0.060 0.000 1.150 54 P CA 1.392 64.373 63.100 -0.198 0.000 0.814 54 P CB 0.462 31.975 31.700 -0.312 0.000 0.787 55 E N -3.064 117.117 120.200 -0.032 0.000 2.253 55 E HA -0.282 4.063 4.350 -0.009 0.000 0.202 55 E C 0.232 176.848 176.600 0.027 0.000 1.014 55 E CA 1.695 58.094 56.400 -0.003 0.000 0.823 55 E CB -0.799 28.901 29.700 0.001 0.000 0.736 55 E HN 0.431 8.747 8.360 -0.040 0.020 0.478 56 R N 0.730 121.258 120.500 0.046 0.000 2.215 56 R HA 0.102 4.482 4.340 0.066 0.000 0.336 56 R C -1.805 174.564 176.300 0.116 0.000 0.996 56 R CA -0.795 55.349 56.100 0.073 0.000 0.847 56 R CB 0.806 31.148 30.300 0.070 0.000 1.127 56 R HN -0.801 7.454 8.270 0.039 0.038 0.465 57 K N 3.649 124.122 120.400 0.121 0.000 2.601 57 K HA 0.535 5.131 4.320 0.180 -0.168 0.249 57 K C -1.753 174.942 176.600 0.157 0.000 0.966 57 K CA -1.162 55.221 56.287 0.160 0.000 0.827 57 K CB 2.643 35.245 32.500 0.171 0.000 1.178 57 K HN 0.046 8.355 8.250 0.099 0.000 0.437 58 G N 1.317 110.238 108.800 0.202 0.000 2.698 58 G HA2 0.260 4.356 3.960 0.188 0.000 0.293 58 G HA3 0.260 4.490 3.960 0.205 -0.147 0.293 58 G C -2.128 172.993 174.900 0.368 0.000 1.437 58 G CA -0.071 45.167 45.100 0.229 0.000 0.852 58 G HN -0.373 8.044 8.290 0.212 0.000 0.499 59 V N 2.032 122.148 119.914 0.337 0.000 2.763 59 V HA 0.344 4.909 4.120 0.436 -0.183 0.306 59 V C -1.327 175.129 176.094 0.603 0.000 1.059 59 V CA 0.047 62.598 62.300 0.419 0.000 1.138 59 V CB 0.911 32.899 31.823 0.276 0.000 0.940 59 V HN -0.251 8.082 8.190 0.239 0.000 0.489 60 F N 4.137 124.299 119.950 0.354 0.000 2.601 60 F HA 0.754 5.481 4.527 0.333 0.000 0.309 60 F C -2.963 172.794 175.800 -0.071 0.000 1.089 60 F CA -4.066 54.086 58.000 0.252 0.000 0.940 60 F CB 1.458 40.589 39.000 0.218 0.000 1.273 60 F HN 0.799 9.175 8.300 0.127 0.000 0.450 61 P HA 0.148 3.607 4.420 -1.793 -0.115 0.270 61 P C 0.727 177.699 177.300 -0.546 0.000 1.242 61 P CA -0.433 61.992 63.100 -1.125 0.000 0.768 61 P CB 0.031 31.009 31.700 -1.202 0.000 0.820 62 V N 5.898 125.345 119.914 -0.779 0.000 2.568 62 V HA -0.495 3.302 4.120 -0.538 0.000 0.253 62 V C 1.894 177.794 176.094 -0.323 0.000 1.072 62 V CA 3.960 65.845 62.300 -0.691 0.000 1.084 62 V CB -0.837 30.209 31.823 -1.295 0.000 0.676 62 V HN 0.935 8.423 8.190 -1.002 0.101 0.469 63 S N -0.753 114.806 115.700 -0.235 0.000 2.507 63 S HA -0.174 4.237 4.470 -0.097 0.000 0.235 63 S C 0.457 175.135 174.600 0.129 0.000 0.988 63 S CA 2.858 61.029 58.200 -0.047 0.000 0.944 63 S CB -0.241 62.941 63.200 -0.030 0.000 0.762 63 S HN -0.069 7.975 8.310 -0.380 0.038 0.526 64 F N -1.568 118.361 119.950 -0.034 0.000 2.714 64 F HA 0.082 4.836 4.527 0.380 0.000 0.294 64 F C -1.238 174.568 175.800 0.009 0.000 1.120 64 F CA 0.345 58.440 58.000 0.158 0.000 1.398 64 F CB 1.445 40.610 39.000 0.276 0.000 1.120 64 F HN -0.074 8.185 8.300 0.274 0.205 0.589 65 V N -6.170 113.814 119.914 0.115 0.000 3.019 65 V HA 0.576 4.835 4.120 0.006 -0.135 0.317 65 V C -1.309 174.830 176.094 0.076 0.000 1.094 65 V CA -3.419 58.914 62.300 0.055 0.000 1.000 65 V CB 3.156 35.045 31.823 0.110 0.000 1.060 65 V HN -0.717 7.403 8.190 0.101 0.130 0.443 66 H N -0.352 118.675 119.070 -0.071 0.000 2.744 66 H HA 0.386 4.918 4.556 -0.041 0.000 0.339 66 H C -0.369 174.962 175.328 0.005 0.000 1.004 66 H CA -2.597 53.420 56.048 -0.050 0.000 1.257 66 H CB 2.250 31.954 29.762 -0.097 0.000 1.552 66 H HN 0.381 8.820 8.280 0.265 0.000 0.522 67 I N 5.849 126.353 120.570 -0.110 0.000 2.752 67 I HA -0.337 3.929 4.170 -0.088 -0.149 0.286 67 I C -0.009 175.912 176.117 -0.327 0.000 1.180 67 I CA 0.839 62.059 61.300 -0.133 0.000 1.404 67 I CB -0.357 37.655 38.000 0.020 0.000 1.389 67 I HN 0.610 8.832 8.210 0.021 0.000 0.549 68 L N 8.925 129.935 121.223 -0.354 0.000 2.536 68 L HA -0.080 4.004 4.340 -0.426 0.000 0.282 68 L C -0.279 176.508 176.870 -0.139 0.000 1.174 68 L CA -0.067 54.591 54.840 -0.303 0.000 0.989 68 L CB -1.485 40.450 42.059 -0.208 0.000 1.311 68 L HN -0.015 8.052 8.230 -0.270 0.000 0.455 69 S N 4.461 120.100 115.700 -0.101 0.000 2.464 69 S HA 0.061 4.503 4.470 -0.047 0.000 0.313 69 S C -0.298 174.285 174.600 -0.028 0.000 1.078 69 S CA -0.715 57.456 58.200 -0.048 0.000 1.096 69 S CB 0.259 63.443 63.200 -0.027 0.000 1.032 69 S HN -0.059 8.181 8.310 -0.117 0.000 0.498 70 D N 7.042 127.425 120.400 -0.027 0.000 2.304 70 D HA 0.128 4.762 4.640 -0.010 0.000 0.250 70 D C -0.734 175.560 176.300 -0.010 0.000 1.107 70 D CA 0.385 54.376 54.000 -0.015 0.000 0.885 70 D CB 1.296 42.086 40.800 -0.016 0.000 1.192 70 D HN 0.052 8.402 8.370 -0.033 0.000 0.436 71 S N 2.968 118.665 115.700 -0.005 0.000 2.500 71 S HA 0.189 4.656 4.470 -0.005 0.000 0.301 71 S C -0.616 173.982 174.600 -0.003 0.000 1.092 71 S CA -0.252 57.946 58.200 -0.003 0.000 1.030 71 S CB 1.312 64.512 63.200 -0.000 0.000 1.031 71 S HN 0.110 8.418 8.310 -0.003 0.000 0.483 72 G N 3.466 112.264 108.800 -0.003 0.000 3.175 72 G HA2 0.012 3.971 3.960 -0.002 0.000 0.235 72 G HA3 0.012 3.970 3.960 -0.002 0.000 0.235 72 G C -1.787 173.111 174.900 -0.003 0.000 3.842 72 G CA 0.108 45.206 45.100 -0.003 0.000 0.513 72 G HN 0.088 8.376 8.290 -0.004 0.000 0.341 73 P HA 0.024 4.442 4.420 -0.004 0.000 0.216 73 P C 0.193 177.491 177.300 -0.003 0.000 1.153 73 P CA 0.025 63.123 63.100 -0.004 0.000 0.844 73 P CB 0.200 31.898 31.700 -0.003 0.000 0.787 74 S N 0.550 116.248 115.700 -0.002 0.000 2.558 74 S HA -0.064 4.405 4.470 -0.002 0.000 0.291 74 S C -0.074 174.525 174.600 -0.002 0.000 1.306 74 S CA 0.321 58.520 58.200 -0.002 0.000 1.056 74 S CB 0.762 63.961 63.200 -0.001 0.000 0.836 74 S HN -0.370 7.939 8.310 -0.002 0.000 0.504 75 S N 2.085 117.784 115.700 -0.002 0.000 2.580 75 S HA 0.021 4.490 4.470 -0.002 0.000 0.274 75 S C 1.109 175.708 174.600 -0.002 0.000 1.329 75 S CA -0.038 58.161 58.200 -0.002 0.000 1.036 75 S CB 0.681 63.880 63.200 -0.002 0.000 0.919 75 S HN -0.186 8.123 8.310 -0.002 0.000 0.515 76 G N 0.000 108.799 108.800 -0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 76 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 76 G HN 0.000 8.289 8.290 -0.002 0.000 0.925