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 2d9k_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHEE TECPLRLAVC QHCDLELSIL KLKEHEDYCG ARTELCGNCG DATA SEQUENCE RNVLVKDLKT HPEVCGREGS GPSSG 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 3.956 3.960 -0.007 0.000 0.000 1 G C 0.000 174.895 174.900 -0.009 0.000 0.000 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.000 2 S N 1.251 116.946 115.700 -0.008 0.000 2.649 2 S HA 0.197 4.661 4.470 -0.011 0.000 0.274 2 S C -0.673 173.924 174.600 -0.005 0.000 1.176 2 S CA -0.203 57.991 58.200 -0.010 0.000 0.988 2 S CB 1.943 65.135 63.200 -0.014 0.000 1.071 2 S HN -0.242 8.064 8.310 -0.006 0.000 0.478 3 S N 4.423 120.121 115.700 -0.004 0.000 2.560 3 S HA -0.046 4.425 4.470 0.001 0.000 0.284 3 S C 1.531 176.133 174.600 0.003 0.000 1.327 3 S CA -0.100 58.101 58.200 0.001 0.000 1.055 3 S CB 0.586 63.787 63.200 0.003 0.000 0.868 3 S HN 0.121 8.427 8.310 -0.005 0.000 0.506 4 G N 2.424 111.227 108.800 0.005 0.000 3.102 4 G HA2 -0.007 3.957 3.960 0.007 0.000 0.264 4 G HA3 -0.007 3.957 3.960 0.006 0.000 0.264 4 G C -0.571 174.336 174.900 0.011 0.000 0.788 4 G CA -0.314 44.791 45.100 0.007 0.000 2.029 4 G HN 0.236 8.528 8.290 0.004 0.000 0.608 5 S N 1.599 117.308 115.700 0.016 0.000 2.681 5 S HA 0.172 4.653 4.470 0.019 0.000 0.270 5 S C 1.738 176.356 174.600 0.030 0.000 1.209 5 S CA -1.734 56.480 58.200 0.024 0.000 0.988 5 S CB 1.255 64.473 63.200 0.031 0.000 1.006 5 S HN -0.381 7.881 8.310 0.015 0.057 0.558 6 S N 1.384 117.103 115.700 0.032 0.000 2.393 6 S HA -0.231 4.252 4.470 0.022 0.000 0.234 6 S C 0.216 174.844 174.600 0.047 0.000 1.064 6 S CA 1.508 59.726 58.200 0.031 0.000 1.088 6 S CB 0.087 63.301 63.200 0.024 0.000 0.939 6 S HN 0.239 8.566 8.310 0.029 0.000 0.448 7 G N 1.503 110.353 108.800 0.083 0.000 2.721 7 G HA2 -0.137 3.901 3.960 0.130 0.000 0.686 7 G HA3 -0.137 3.869 3.960 0.076 0.000 0.686 7 G C -1.053 173.953 174.900 0.177 0.000 1.236 7 G CA -0.670 44.501 45.100 0.118 0.000 0.786 7 G HN -0.257 8.089 8.290 0.093 0.000 0.616 8 H N 0.619 119.688 119.070 -0.001 0.000 2.629 8 H HA 0.108 4.663 4.556 -0.001 0.000 0.357 8 H C -0.039 175.288 175.328 -0.002 0.000 1.121 8 H CA -0.222 55.825 56.048 -0.001 0.000 1.406 8 H CB 1.278 31.039 29.762 -0.002 0.000 1.456 8 H HN 0.043 8.487 8.280 0.273 0.000 0.579 9 E N 3.427 123.665 120.200 0.063 0.000 2.014 9 E HA 0.056 4.430 4.350 0.041 0.000 0.275 9 E C -0.812 175.812 176.600 0.039 0.000 0.997 9 E CA -0.332 56.089 56.400 0.035 0.000 0.804 9 E CB -0.124 29.577 29.700 0.000 0.000 1.090 9 E HN 0.316 8.671 8.360 -0.008 0.000 0.401 10 E N 6.106 126.333 120.200 0.044 0.000 2.259 10 E HA 0.102 4.477 4.350 0.042 0.000 0.281 10 E C -0.777 175.835 176.600 0.020 0.000 1.037 10 E CA 0.304 56.725 56.400 0.036 0.000 0.854 10 E CB 0.767 30.487 29.700 0.033 0.000 1.051 10 E HN 0.194 8.581 8.360 0.045 0.000 0.409 11 T N 1.014 115.578 114.554 0.016 0.000 2.908 11 T HA 0.220 4.575 4.350 0.008 0.000 0.290 11 T C -0.106 174.598 174.700 0.008 0.000 1.034 11 T CA -0.381 61.724 62.100 0.009 0.000 1.010 11 T CB 1.698 70.569 68.868 0.006 0.000 1.068 11 T HN 0.073 8.324 8.240 0.019 0.000 0.481 12 E N 1.764 121.968 120.200 0.005 0.000 2.238 12 E HA 0.288 4.641 4.350 0.004 0.000 0.267 12 E C -0.783 175.819 176.600 0.002 0.000 0.887 12 E CA -0.631 55.771 56.400 0.004 0.000 0.769 12 E CB 1.296 30.998 29.700 0.003 0.000 1.187 12 E HN 0.138 8.501 8.360 0.004 0.000 0.416 13 C N 3.136 122.437 119.300 0.002 0.000 2.364 13 C HA 0.373 4.834 4.460 0.001 0.000 0.356 13 C C -1.588 173.403 174.990 0.000 0.000 1.201 13 C CA -2.557 56.461 59.018 0.001 0.000 2.227 13 C CB 0.410 28.150 27.740 0.001 0.000 2.387 13 C HN 0.407 8.638 8.230 0.002 0.000 0.546 14 P HA 0.017 4.437 4.420 0.000 0.000 0.267 14 P C -1.687 175.613 177.300 0.000 0.000 1.328 14 P CA -0.128 62.972 63.100 0.000 0.000 0.990 14 P CB -0.701 30.999 31.700 0.000 0.000 1.168 15 L N 4.641 125.863 121.223 -0.000 0.000 2.372 15 L HA 0.250 4.590 4.340 -0.000 0.000 0.273 15 L C -1.132 175.737 176.870 -0.001 0.000 0.989 15 L CA -0.407 54.433 54.840 -0.001 0.000 0.841 15 L CB 2.507 44.565 42.059 -0.002 0.000 1.225 15 L HN -0.156 8.074 8.230 -0.001 0.000 0.414 16 R N 6.696 127.196 120.500 -0.000 0.000 2.288 16 R HA 0.146 4.486 4.340 -0.000 0.000 0.330 16 R C -0.757 175.543 176.300 -0.000 0.000 1.069 16 R CA 0.026 56.126 56.100 0.000 0.000 0.941 16 R CB 0.135 30.436 30.300 0.002 0.000 0.998 16 R HN 0.211 8.482 8.270 0.001 0.000 0.452 17 L N 4.549 125.771 121.223 -0.002 0.000 2.330 17 L HA 0.193 4.530 4.340 -0.004 0.000 0.271 17 L C -1.095 175.774 176.870 -0.002 0.000 1.013 17 L CA -1.021 53.816 54.840 -0.004 0.000 0.816 17 L CB 2.470 44.523 42.059 -0.010 0.000 1.287 17 L HN 0.120 8.349 8.230 -0.002 0.000 0.435 18 A N 2.405 125.224 122.820 -0.001 0.000 2.337 18 A HA 0.464 4.787 4.320 0.006 0.000 0.329 18 A C -2.077 175.510 177.584 0.005 0.000 1.146 18 A CA -1.094 50.947 52.037 0.007 0.000 0.800 18 A CB 2.025 21.036 19.000 0.018 0.000 1.220 18 A HN 0.076 8.291 8.150 -0.003 -0.066 0.472 19 V N 1.556 121.475 119.914 0.009 0.000 2.547 19 V HA 0.321 4.600 4.120 0.004 -0.157 0.299 19 V C 0.556 176.671 176.094 0.035 0.000 1.040 19 V CA -1.148 61.159 62.300 0.013 0.000 0.913 19 V CB 1.833 33.659 31.823 0.005 0.000 0.992 19 V HN -0.089 8.106 8.190 0.008 0.000 0.449 20 C N 6.172 125.513 119.300 0.069 0.000 2.649 20 C HA 0.106 4.633 4.460 0.111 0.000 0.377 20 C C 1.482 176.482 174.990 0.016 0.000 1.321 20 C CA -0.227 58.856 59.018 0.108 0.000 2.368 20 C CB 1.425 29.325 27.740 0.268 0.000 2.597 20 C HN 0.301 8.568 8.230 0.061 0.000 0.678 21 Q N 3.629 123.377 119.800 -0.087 0.000 2.392 21 Q HA -0.032 4.246 4.340 -0.104 0.000 0.219 21 Q C -0.049 175.812 176.000 -0.232 0.000 0.895 21 Q CA 1.959 57.643 55.803 -0.198 0.000 0.929 21 Q CB 0.470 29.021 28.738 -0.311 0.000 1.077 21 Q HN 0.572 8.782 8.270 -0.099 0.000 0.532 22 H N 0.135 119.225 119.070 0.033 0.000 2.337 22 H HA 0.088 4.653 4.556 0.017 0.000 0.311 22 H C 0.710 176.061 175.328 0.037 0.000 1.054 22 H CA 2.344 58.406 56.048 0.023 0.000 1.385 22 H CB 1.230 30.992 29.762 0.000 0.000 1.437 22 H HN -0.249 7.969 8.280 -0.104 0.000 0.553 23 C N -3.883 115.535 119.300 0.195 0.000 2.512 23 C HA 0.061 4.591 4.460 0.117 0.000 0.276 23 C C -0.414 174.636 174.990 0.100 0.000 1.368 23 C CA -0.629 58.476 59.018 0.144 0.000 1.755 23 C CB 1.851 29.702 27.740 0.186 0.000 2.008 23 C HN -0.332 8.041 8.230 0.237 0.000 0.511 24 D N -1.226 119.228 120.400 0.091 0.000 2.746 24 D HA -0.371 4.548 4.640 0.039 -0.255 0.236 24 D C -1.308 175.017 176.300 0.042 0.000 1.129 24 D CA 1.116 55.146 54.000 0.050 0.000 0.691 24 D CB -1.863 38.956 40.800 0.031 0.000 1.077 24 D HN 0.068 8.505 8.370 0.112 0.000 0.432 25 L N -0.878 120.376 121.223 0.052 0.000 2.322 25 L HA 0.311 4.657 4.340 0.009 0.000 0.269 25 L C -1.530 175.323 176.870 -0.028 0.000 1.012 25 L CA -1.227 53.619 54.840 0.011 0.000 0.815 25 L CB 3.139 45.203 42.059 0.009 0.000 1.295 25 L HN -0.734 7.552 8.230 0.093 0.000 0.438 26 E N 3.468 123.644 120.200 -0.039 0.000 2.290 26 E HA -0.064 4.263 4.350 -0.037 0.000 0.277 26 E C -1.299 175.247 176.600 -0.090 0.000 1.035 26 E CA 0.554 56.925 56.400 -0.048 0.000 0.873 26 E CB 0.172 29.853 29.700 -0.032 0.000 1.029 26 E HN 0.167 8.510 8.360 -0.029 0.000 0.419 27 L N 5.793 126.958 121.223 -0.096 0.000 2.479 27 L HA 0.263 4.532 4.340 -0.119 0.000 0.255 27 L C -1.585 175.247 176.870 -0.063 0.000 1.026 27 L CA -1.032 53.732 54.840 -0.127 0.000 0.842 27 L CB 4.488 46.381 42.059 -0.277 0.000 1.444 27 L HN -0.200 7.990 8.230 -0.066 0.000 0.409 28 S N 1.022 116.693 115.700 -0.048 0.000 2.515 28 S HA 0.001 4.462 4.470 -0.016 0.000 0.285 28 S C 1.263 175.864 174.600 0.001 0.000 1.265 28 S CA 0.025 58.214 58.200 -0.017 0.000 1.079 28 S CB 0.183 63.377 63.200 -0.010 0.000 0.877 28 S HN 0.259 8.532 8.310 -0.061 0.000 0.493 29 I N 4.798 125.372 120.570 0.006 0.000 2.381 29 I HA -0.441 3.742 4.170 0.023 0.000 0.255 29 I C 0.083 176.217 176.117 0.028 0.000 1.140 29 I CA 2.505 63.816 61.300 0.018 0.000 1.404 29 I CB 0.079 38.087 38.000 0.013 0.000 1.075 29 I HN 0.454 8.664 8.210 0.001 0.000 0.433 30 L N -4.679 116.558 121.223 0.024 0.000 2.072 30 L HA -0.304 4.054 4.340 0.029 0.000 0.205 30 L C 1.110 178.008 176.870 0.047 0.000 1.079 30 L CA 2.459 57.317 54.840 0.030 0.000 0.752 30 L CB -0.317 41.755 42.059 0.022 0.000 0.906 30 L HN -0.260 7.944 8.230 0.016 0.036 0.436 31 K N -3.413 117.017 120.400 0.050 0.000 2.469 31 K HA 0.137 4.730 4.320 0.094 -0.216 0.201 31 K C 1.752 178.430 176.600 0.129 0.000 1.028 31 K CA -0.979 55.357 56.287 0.082 0.000 1.170 31 K CB -1.122 31.413 32.500 0.058 0.000 0.874 31 K HN -0.444 7.739 8.250 0.032 0.086 0.507 32 L N 2.141 123.428 121.223 0.108 0.000 1.993 32 L HA -0.238 4.219 4.340 0.194 0.000 0.206 32 L C 0.883 177.861 176.870 0.181 0.000 1.074 32 L CA 3.613 58.545 54.840 0.153 0.000 0.746 32 L CB -0.089 42.026 42.059 0.094 0.000 0.896 32 L HN -0.301 7.763 8.230 0.074 0.211 0.435 33 K N -1.609 118.856 120.400 0.108 0.000 2.032 33 K HA -0.476 4.055 4.320 0.062 -0.175 0.218 33 K C 2.630 179.272 176.600 0.069 0.000 1.054 33 K CA 3.466 59.797 56.287 0.073 0.000 0.941 33 K CB -0.393 32.134 32.500 0.046 0.000 0.720 33 K HN -0.068 8.234 8.250 0.086 0.000 0.449 34 E N -2.684 117.580 120.200 0.107 0.000 2.031 34 E HA -0.250 4.352 4.350 -0.016 -0.262 0.193 34 E C 2.381 179.122 176.600 0.235 0.000 0.994 34 E CA 2.821 59.299 56.400 0.129 0.000 0.800 34 E CB -0.452 29.395 29.700 0.245 0.000 0.752 34 E HN 0.080 8.509 8.360 0.116 0.000 0.447 35 H N 0.426 119.652 119.070 0.260 0.000 2.362 35 H HA -0.426 4.392 4.556 0.436 0.000 0.294 35 H C 2.145 177.621 175.328 0.246 0.000 1.113 35 H CA 3.326 59.551 56.048 0.296 0.000 1.253 35 H CB -0.118 29.733 29.762 0.149 0.000 1.363 35 H HN -0.462 8.037 8.280 0.366 0.000 0.494 36 E N -1.294 118.824 120.200 -0.137 0.000 2.051 36 E HA -0.375 3.765 4.350 -0.349 0.000 0.192 36 E C 2.324 178.799 176.600 -0.209 0.000 0.991 36 E CA 3.940 60.222 56.400 -0.197 0.000 0.799 36 E CB -0.617 29.078 29.700 -0.009 0.000 0.748 36 E HN -0.062 8.327 8.360 0.073 0.014 0.449 37 D N -0.515 119.726 120.400 -0.265 0.000 2.192 37 D HA -0.338 4.131 4.640 -0.285 0.000 0.189 37 D C 2.691 178.735 176.300 -0.425 0.000 1.007 37 D CA 3.405 57.150 54.000 -0.426 0.000 0.859 37 D CB -0.189 40.193 40.800 -0.696 0.000 0.936 37 D HN -0.173 7.998 8.370 -0.205 0.076 0.447 38 Y N -2.842 117.395 120.300 -0.104 0.000 2.243 38 Y HA -0.153 4.353 4.550 -0.074 0.000 0.293 38 Y C 1.995 177.811 175.900 -0.140 0.000 1.124 38 Y CA 2.126 60.170 58.100 -0.094 0.000 1.159 38 Y CB -0.809 37.621 38.460 -0.049 0.000 1.008 38 Y HN -0.831 7.116 8.280 -0.561 -0.004 0.527 39 C N 0.290 119.552 119.300 -0.064 0.000 2.353 39 C HA -0.543 3.870 4.460 -0.079 0.000 0.272 39 C C 2.819 177.726 174.990 -0.139 0.000 1.165 39 C CA 3.378 62.296 59.018 -0.167 0.000 1.786 39 C CB -1.608 25.887 27.740 -0.408 0.000 2.071 39 C HN 0.364 8.384 8.230 -0.090 0.156 0.451 40 G N -1.442 107.225 108.800 -0.220 0.000 2.433 40 G HA2 -0.351 3.404 3.960 -0.343 0.000 0.216 40 G HA3 -0.351 3.410 3.960 -0.332 0.000 0.216 40 G C 0.285 175.092 174.900 -0.155 0.000 1.186 40 G CA 1.453 46.388 45.100 -0.275 0.000 0.779 40 G HN -0.116 8.041 8.290 -0.231 -0.006 0.543 41 A N 1.999 124.753 122.820 -0.110 0.000 2.009 41 A HA -0.349 3.928 4.320 -0.073 0.000 0.222 41 A C 1.022 178.579 177.584 -0.044 0.000 1.175 41 A CA 1.640 53.639 52.037 -0.063 0.000 0.651 41 A CB -0.382 18.602 19.000 -0.026 0.000 0.815 41 A HN -0.818 7.259 8.150 -0.123 0.000 0.459 42 R N -2.545 117.934 120.500 -0.035 0.000 2.697 42 R HA -0.167 4.168 4.340 -0.010 0.000 0.265 42 R C -1.222 175.053 176.300 -0.042 0.000 1.009 42 R CA 0.918 57.004 56.100 -0.023 0.000 1.099 42 R CB 0.185 30.480 30.300 -0.008 0.000 0.965 42 R HN -0.504 7.616 8.270 -0.037 0.127 0.428 43 T N -0.903 113.629 114.554 -0.036 0.000 2.829 43 T HA 0.645 5.078 4.350 -0.069 -0.124 0.280 43 T C -0.613 174.060 174.700 -0.044 0.000 0.999 43 T CA -2.173 59.896 62.100 -0.053 0.000 0.983 43 T CB 2.148 70.983 68.868 -0.055 0.000 0.968 43 T HN -0.085 8.140 8.240 -0.024 0.000 0.446 44 E N 2.345 122.511 120.200 -0.057 0.000 2.264 44 E HA 0.292 4.627 4.350 -0.025 0.000 0.260 44 E C -1.570 175.001 176.600 -0.049 0.000 0.961 44 E CA -2.189 54.188 56.400 -0.039 0.000 0.834 44 E CB 2.600 32.285 29.700 -0.026 0.000 1.230 44 E HN 0.714 9.027 8.360 -0.079 0.000 0.412 45 L N 1.591 122.799 121.223 -0.025 0.000 2.281 45 L HA 0.061 4.385 4.340 -0.028 0.000 0.285 45 L C -0.488 176.379 176.870 -0.004 0.000 1.074 45 L CA -0.568 54.262 54.840 -0.017 0.000 0.817 45 L CB 0.457 42.513 42.059 -0.005 0.000 1.168 45 L HN 0.103 8.324 8.230 -0.015 0.000 0.434 46 C N 7.105 126.408 119.300 0.004 0.000 2.595 46 C HA 0.200 4.692 4.460 0.053 0.000 0.384 46 C C 1.018 176.040 174.990 0.054 0.000 1.289 46 C CA -0.890 58.161 59.018 0.055 0.000 2.372 46 C CB 2.120 29.949 27.740 0.148 0.000 2.593 46 C HN 0.193 8.416 8.230 -0.012 0.000 0.639 47 G N 3.123 111.958 108.800 0.059 0.000 2.608 47 G HA2 -0.059 3.921 3.960 0.032 0.000 0.210 47 G HA3 -0.059 3.922 3.960 0.035 0.000 0.210 47 G C 0.201 175.124 174.900 0.038 0.000 1.139 47 G CA 1.490 46.614 45.100 0.040 0.000 0.812 47 G HN 0.615 8.949 8.290 0.074 0.000 0.529 48 N N 1.326 120.054 118.700 0.048 0.000 2.081 48 N HA -0.047 4.705 4.740 0.020 0.000 0.191 48 N C 1.689 177.220 175.510 0.035 0.000 1.053 48 N CA 1.573 54.641 53.050 0.030 0.000 0.846 48 N CB 0.067 38.562 38.487 0.012 0.000 1.032 48 N HN -0.110 8.310 8.380 0.066 0.000 0.431 49 C N -3.069 116.267 119.300 0.060 0.000 2.522 49 C HA 0.251 4.732 4.460 0.036 0.000 0.280 49 C C 0.706 175.727 174.990 0.051 0.000 1.303 49 C CA -0.742 58.310 59.018 0.057 0.000 1.709 49 C CB 1.251 29.044 27.740 0.089 0.000 2.071 49 C HN -0.309 7.976 8.230 0.091 0.000 0.492 50 G N 1.391 110.228 108.800 0.062 0.000 2.288 50 G HA2 -0.311 3.927 3.960 0.034 0.000 0.205 50 G HA3 -0.311 3.666 3.960 0.028 0.000 0.205 50 G C -1.558 173.357 174.900 0.026 0.000 1.071 50 G CA -0.335 44.786 45.100 0.037 0.000 0.788 50 G HN 0.259 8.603 8.290 0.091 0.000 0.491 51 R N -2.923 117.593 120.500 0.027 0.000 2.854 51 R HA 0.257 4.597 4.340 0.000 0.000 0.271 51 R C -1.736 174.537 176.300 -0.046 0.000 0.994 51 R CA -2.142 53.958 56.100 0.001 0.000 0.945 51 R CB 2.594 32.906 30.300 0.019 0.000 1.194 51 R HN -0.819 7.481 8.270 0.050 0.000 0.476 52 N N 1.862 120.532 118.700 -0.049 0.000 2.431 52 N HA 0.281 5.228 4.740 -0.072 -0.250 0.265 52 N C -0.361 175.076 175.510 -0.123 0.000 1.184 52 N CA 0.823 53.830 53.050 -0.072 0.000 0.943 52 N CB -0.039 38.420 38.487 -0.045 0.000 1.080 52 N HN 0.253 8.614 8.380 -0.031 0.000 0.477 53 V N 3.698 123.501 119.914 -0.185 0.000 2.735 53 V HA 0.274 4.269 4.120 -0.208 0.000 0.310 53 V C -0.914 175.079 176.094 -0.169 0.000 1.061 53 V CA -1.895 60.249 62.300 -0.260 0.000 0.913 53 V CB 4.180 35.630 31.823 -0.622 0.000 1.005 53 V HN 0.709 8.802 8.190 -0.161 0.000 0.428 54 L N 3.691 124.837 121.223 -0.130 0.000 2.514 54 L HA -0.108 4.376 4.340 -0.087 -0.196 0.280 54 L C 1.673 178.484 176.870 -0.098 0.000 1.223 54 L CA 1.297 56.078 54.840 -0.098 0.000 0.864 54 L CB -0.282 41.727 42.059 -0.083 0.000 1.118 54 L HN 0.384 8.538 8.230 -0.126 0.000 0.494 55 V N 3.433 123.288 119.914 -0.098 0.000 2.255 55 V HA -0.478 3.610 4.120 -0.054 0.000 0.247 55 V C 1.432 177.469 176.094 -0.094 0.000 1.051 55 V CA 4.941 67.188 62.300 -0.088 0.000 1.018 55 V CB 0.005 31.763 31.823 -0.108 0.000 0.641 55 V HN 0.304 8.433 8.190 -0.101 0.000 0.445 56 K N -3.684 116.614 120.400 -0.170 0.000 2.211 56 K HA -0.261 3.994 4.320 -0.109 0.000 0.203 56 K C 1.745 178.319 176.600 -0.043 0.000 1.050 56 K CA 2.415 58.619 56.287 -0.139 0.000 0.945 56 K CB -0.580 31.801 32.500 -0.198 0.000 0.732 56 K HN -0.299 7.827 8.250 -0.206 0.000 0.451 57 D N 0.979 121.353 120.400 -0.044 0.000 2.194 57 D HA -0.122 4.522 4.640 0.007 0.000 0.204 57 D C 1.747 178.073 176.300 0.042 0.000 0.964 57 D CA 1.816 55.813 54.000 -0.004 0.000 0.846 57 D CB -0.210 40.577 40.800 -0.021 0.000 0.962 57 D HN -0.327 7.869 8.370 -0.072 0.130 0.490 58 L N -1.635 119.600 121.223 0.019 0.000 2.270 58 L HA -0.298 4.119 4.340 0.127 0.000 0.217 58 L C 1.491 178.422 176.870 0.103 0.000 1.107 58 L CA 2.466 57.349 54.840 0.073 0.000 0.772 58 L CB -0.328 41.749 42.059 0.030 0.000 0.902 58 L HN 0.105 8.221 8.230 -0.024 0.100 0.439 59 K N -1.730 118.712 120.400 0.071 0.000 2.026 59 K HA -0.240 4.116 4.320 0.060 0.000 0.208 59 K C 1.290 177.925 176.600 0.058 0.000 1.048 59 K CA 2.223 58.547 56.287 0.061 0.000 0.929 59 K CB 0.041 32.573 32.500 0.052 0.000 0.713 59 K HN -0.546 7.667 8.250 0.052 0.068 0.439 60 T N -0.557 114.035 114.554 0.062 0.000 3.174 60 T HA 0.191 4.559 4.350 0.029 0.000 0.269 60 T C 0.131 174.870 174.700 0.065 0.000 1.017 60 T CA -1.171 60.956 62.100 0.046 0.000 0.899 60 T CB 0.368 69.255 68.868 0.031 0.000 1.077 60 T HN -0.284 7.995 8.240 0.066 0.000 0.552 61 H N 4.063 123.134 119.070 0.001 0.000 2.357 61 H HA -0.023 4.531 4.556 -0.003 0.000 0.301 61 H C -1.055 174.274 175.328 0.001 0.000 1.082 61 H CA 4.359 60.406 56.048 -0.001 0.000 1.342 61 H CB -1.839 27.922 29.762 -0.001 0.000 1.389 61 H HN -0.308 7.882 8.280 0.179 0.198 0.511 62 P HA -0.237 3.972 4.420 -0.351 0.000 0.217 62 P C 0.450 177.634 177.300 -0.193 0.000 1.148 62 P CA 2.442 65.396 63.100 -0.243 0.000 0.834 62 P CB -0.449 31.202 31.700 -0.083 0.000 0.783 63 E N -4.895 115.233 120.200 -0.119 0.000 2.051 63 E HA -0.281 4.030 4.350 -0.065 0.000 0.192 63 E C 1.314 177.862 176.600 -0.088 0.000 0.991 63 E CA 2.505 58.859 56.400 -0.076 0.000 0.799 63 E CB -0.058 29.621 29.700 -0.036 0.000 0.748 63 E HN -0.321 7.959 8.360 -0.086 0.028 0.449 64 V N -5.970 113.885 119.914 -0.097 0.000 3.541 64 V HA 0.086 4.179 4.120 -0.045 0.000 0.267 64 V C 0.022 176.044 176.094 -0.120 0.000 1.213 64 V CA -0.182 62.078 62.300 -0.066 0.000 1.149 64 V CB -0.497 31.328 31.823 0.003 0.000 0.822 64 V HN -0.654 7.479 8.190 -0.096 0.000 0.462 65 C N 2.324 121.440 119.300 -0.306 0.000 2.619 65 C HA -0.135 4.187 4.460 -0.231 0.000 0.389 65 C C 0.856 175.756 174.990 -0.149 0.000 1.314 65 C CA 1.985 60.788 59.018 -0.360 0.000 1.678 65 C CB -2.749 24.549 27.740 -0.735 0.000 2.398 65 C HN -0.000 7.833 8.230 -0.362 0.179 0.582 66 G N 9.017 117.778 108.800 -0.065 0.000 2.436 66 G HA2 -0.158 3.791 3.960 -0.019 0.000 0.204 66 G HA3 -0.158 3.775 3.960 -0.045 0.000 0.204 66 G C -0.467 174.420 174.900 -0.022 0.000 1.026 66 G CA 0.737 45.816 45.100 -0.035 0.000 0.658 66 G HN 0.066 8.336 8.290 -0.035 0.000 0.499 67 R N 1.238 121.722 120.500 -0.027 0.000 2.105 67 R HA 0.083 4.416 4.340 -0.012 0.000 0.214 67 R C 0.398 176.695 176.300 -0.005 0.000 1.091 67 R CA 0.712 56.803 56.100 -0.015 0.000 1.007 67 R CB 0.731 31.020 30.300 -0.019 0.000 0.912 67 R HN -0.364 7.814 8.270 -0.043 0.066 0.450 68 E N 1.305 121.505 120.200 -0.001 0.000 2.249 68 E HA 0.086 4.442 4.350 0.010 0.000 0.280 68 E C -0.857 175.757 176.600 0.024 0.000 1.016 68 E CA -0.136 56.272 56.400 0.013 0.000 0.830 68 E CB 1.245 30.958 29.700 0.021 0.000 1.081 68 E HN -0.370 7.984 8.360 -0.010 0.000 0.395 69 G N 1.576 110.389 108.800 0.021 0.000 2.521 69 G HA2 -0.140 3.835 3.960 0.025 0.000 0.589 69 G HA3 -0.140 3.837 3.960 0.029 0.000 0.589 69 G C -0.175 174.734 174.900 0.015 0.000 1.501 69 G CA -0.883 44.231 45.100 0.023 0.000 0.887 69 G HN -0.120 8.180 8.290 0.016 0.000 0.654 70 S N 0.684 116.392 115.700 0.013 0.000 2.365 70 S HA -0.136 4.339 4.470 0.008 0.000 0.225 70 S C 0.465 175.071 174.600 0.009 0.000 1.039 70 S CA 1.658 59.864 58.200 0.009 0.000 1.033 70 S CB 0.252 63.456 63.200 0.008 0.000 0.887 70 S HN 0.319 8.637 8.310 0.014 0.000 0.447 71 G N -0.443 108.363 108.800 0.011 0.000 2.403 71 G HA2 -0.128 3.838 3.960 0.010 0.000 0.223 71 G HA3 -0.128 3.837 3.960 0.007 0.000 0.223 71 G C -2.870 172.037 174.900 0.011 0.000 1.287 71 G CA -0.430 44.676 45.100 0.010 0.000 0.982 71 G HN -0.342 7.956 8.290 0.013 0.000 0.471 72 P HA 0.216 4.642 4.420 0.010 0.000 0.264 72 P C -0.909 176.395 177.300 0.008 0.000 1.537 72 P CA -0.095 63.010 63.100 0.009 0.000 1.189 72 P CB -0.644 31.060 31.700 0.007 0.000 1.687 73 S N 4.245 119.951 115.700 0.009 0.000 2.348 73 S HA -0.143 4.331 4.470 0.006 0.000 0.219 73 S C 0.443 175.047 174.600 0.006 0.000 1.033 73 S CA 1.444 59.649 58.200 0.007 0.000 0.974 73 S CB 0.568 63.773 63.200 0.007 0.000 0.868 73 S HN 0.176 8.493 8.310 0.011 0.000 0.459 74 S N -0.976 114.728 115.700 0.007 0.000 2.651 74 S HA 0.091 4.564 4.470 0.005 0.000 0.279 74 S C -0.227 174.378 174.600 0.007 0.000 1.148 74 S CA -0.764 57.439 58.200 0.006 0.000 0.837 74 S CB 0.753 63.956 63.200 0.005 0.000 1.138 74 S HN -0.351 7.964 8.310 0.009 0.000 0.478 75 G N 0.000 108.804 108.800 0.006 0.000 5.446 75 G HA2 0.000 nan 3.960 nan 0.000 0.244 75 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 75 G CA 0.000 45.104 45.100 0.007 0.000 0.502 75 G HN 0.000 8.293 8.290 0.005 0.000 0.925