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 2ecg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSLQ KEISTEEQLR RLQEEKLCKI CMDRNIAIVF VPCGHLVTCK DATA SEQUENCE QCAEAVDKCP MCYTVITFKQ KIFMS 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 3.960 3.960 0.000 0.000 0.000 1 G C 0.000 174.900 174.900 0.000 0.000 0.000 1 G CA 0.000 45.100 45.100 0.000 0.000 0.000 2 S N 0.921 116.621 115.700 0.000 0.000 2.595 2 S HA 0.778 5.248 4.470 0.000 0.000 0.281 2 S C -0.519 174.081 174.600 0.000 0.000 1.117 2 S CA -0.721 57.479 58.200 0.000 0.000 0.873 2 S CB 1.811 65.011 63.200 0.000 0.000 1.108 2 S HN 0.698 9.008 8.310 0.000 0.000 0.477 3 S N 0.581 116.281 115.700 0.000 0.000 2.661 3 S HA 0.784 5.255 4.470 0.000 0.000 0.285 3 S C -1.562 173.038 174.600 0.000 0.000 1.138 3 S CA -1.240 56.960 58.200 0.000 0.000 0.855 3 S CB 2.631 65.831 63.200 0.000 0.000 1.136 3 S HN 0.523 8.833 8.310 0.000 0.000 0.484 4 G N 0.734 109.534 108.800 0.000 0.000 2.881 4 G HA2 -0.161 3.799 3.960 0.000 0.000 0.597 4 G HA3 -0.161 3.799 3.960 0.000 0.000 0.597 4 G C -1.583 173.317 174.900 0.000 0.000 1.188 4 G CA -0.629 44.471 45.100 0.000 0.000 1.218 4 G HN 0.115 8.405 8.290 0.000 0.000 0.544 5 S N 3.344 119.044 115.700 0.000 0.000 2.789 5 S HA 0.226 4.697 4.470 0.000 0.000 0.286 5 S C -1.032 173.569 174.600 0.000 0.000 1.153 5 S CA -0.027 58.173 58.200 0.000 0.000 1.084 5 S CB 0.767 63.967 63.200 0.000 0.000 1.036 5 S HN -0.013 8.298 8.310 0.000 0.000 0.484 6 S N 3.737 119.438 115.700 0.000 0.000 2.568 6 S HA 0.316 4.786 4.470 0.000 0.000 0.293 6 S C -1.045 173.555 174.600 0.001 0.000 1.089 6 S CA 0.303 58.504 58.200 0.000 0.000 0.945 6 S CB 1.009 64.210 63.200 0.000 0.000 1.077 6 S HN 0.188 8.498 8.310 0.000 0.000 0.485 7 G N 2.463 111.264 108.800 0.001 0.000 2.287 7 G HA2 -0.016 3.945 3.960 0.001 0.000 0.303 7 G HA3 -0.016 3.945 3.960 0.001 0.000 0.303 7 G C -1.584 173.316 174.900 0.001 0.000 2.212 7 G CA 0.075 45.176 45.100 0.001 0.000 0.928 7 G HN -0.013 8.278 8.290 0.001 0.000 0.440 8 S N 3.107 118.808 115.700 0.001 0.000 2.554 8 S HA 0.169 4.640 4.470 0.001 0.000 0.278 8 S C 0.286 174.886 174.600 0.001 0.000 1.242 8 S CA -0.713 57.488 58.200 0.001 0.000 1.051 8 S CB 1.282 64.482 63.200 0.001 0.000 0.986 8 S HN -0.111 8.199 8.310 0.001 0.000 0.502 9 L N 5.514 126.737 121.223 0.001 0.000 2.328 9 L HA 0.158 4.499 4.340 0.001 0.000 0.280 9 L C -1.010 175.861 176.870 0.001 0.000 1.111 9 L CA 0.092 54.932 54.840 0.001 0.000 0.909 9 L CB -0.358 41.701 42.059 0.001 0.000 1.277 9 L HN 0.380 8.611 8.230 0.001 0.000 0.433 10 Q N 4.165 123.966 119.800 0.001 0.000 2.575 10 Q HA 0.348 4.689 4.340 0.001 0.000 0.290 10 Q C -2.038 173.963 176.000 0.001 0.000 0.963 10 Q CA -1.143 54.661 55.803 0.001 0.000 0.783 10 Q CB 2.050 30.789 28.738 0.001 0.000 1.467 10 Q HN 0.410 8.680 8.270 0.001 0.000 0.402 11 K N -0.917 119.484 120.400 0.001 0.000 2.622 11 K HA 0.584 4.905 4.320 0.001 0.000 0.273 11 K C -2.104 174.497 176.600 0.001 0.000 0.957 11 K CA -0.665 55.623 56.287 0.001 0.000 0.861 11 K CB 2.755 35.256 32.500 0.001 0.000 1.405 11 K HN 0.577 8.828 8.250 0.001 0.000 0.406 12 E N 2.322 122.522 120.200 0.001 0.000 2.390 12 E HA 0.153 4.504 4.350 0.001 0.000 0.280 12 E C -1.817 174.784 176.600 0.001 0.000 0.992 12 E CA -0.103 56.298 56.400 0.001 0.000 0.790 12 E CB 2.003 31.704 29.700 0.001 0.000 1.248 12 E HN 0.264 8.624 8.360 0.001 0.000 0.447 13 I N 2.725 123.296 120.570 0.001 0.000 2.428 13 I HA 0.148 4.319 4.170 0.001 0.000 0.296 13 I C -0.042 176.076 176.117 0.001 0.000 0.985 13 I CA -0.448 60.853 61.300 0.001 0.000 1.260 13 I CB 0.940 38.941 38.000 0.002 0.000 1.389 13 I HN 0.092 8.303 8.210 0.002 0.000 0.484 14 S N 4.070 119.771 115.700 0.001 0.000 2.645 14 S HA 0.167 4.637 4.470 0.001 0.000 0.266 14 S C 0.675 175.276 174.600 0.001 0.000 1.258 14 S CA -0.214 57.986 58.200 0.001 0.000 0.990 14 S CB 1.830 65.030 63.200 0.001 0.000 0.967 14 S HN 0.134 8.445 8.310 0.001 0.000 0.556 15 T N 2.480 117.035 114.554 0.001 0.000 2.849 15 T HA -0.312 4.039 4.350 0.001 0.000 0.270 15 T C 1.682 176.383 174.700 0.001 0.000 1.066 15 T CA 3.780 65.881 62.100 0.001 0.000 1.130 15 T CB 0.072 68.941 68.868 0.001 0.000 0.864 15 T HN 0.535 8.776 8.240 0.001 0.000 0.481 16 E N -0.486 119.715 120.200 0.001 0.000 2.012 16 E HA -0.416 3.934 4.350 0.000 0.000 0.197 16 E C 1.994 178.595 176.600 0.001 0.000 1.007 16 E CA 3.922 60.322 56.400 0.000 0.000 0.816 16 E CB -0.765 28.935 29.700 0.000 0.000 0.762 16 E HN 0.233 8.563 8.360 0.001 0.030 0.451 17 E N -1.248 118.952 120.200 0.001 0.000 2.017 17 E HA -0.248 4.102 4.350 0.001 0.000 0.193 17 E C 2.261 178.861 176.600 0.001 0.000 0.997 17 E CA 2.435 58.836 56.400 0.001 0.000 0.804 17 E CB -0.555 29.145 29.700 0.001 0.000 0.757 17 E HN -0.071 8.289 8.360 0.001 0.000 0.448 18 Q N -1.191 118.610 119.800 0.001 0.000 2.012 18 Q HA -0.388 3.953 4.340 0.002 0.000 0.211 18 Q C 3.121 179.122 176.000 0.002 0.000 1.009 18 Q CA 2.947 58.751 55.803 0.002 0.000 0.866 18 Q CB -0.084 28.655 28.738 0.002 0.000 0.945 18 Q HN -0.391 7.880 8.270 0.001 0.000 0.414 19 L N -0.848 120.376 121.223 0.001 0.000 2.013 19 L HA -0.366 3.975 4.340 0.001 0.000 0.212 19 L C 2.161 179.032 176.870 0.001 0.000 1.073 19 L CA 3.053 57.893 54.840 0.001 0.000 0.753 19 L CB -0.802 41.258 42.059 0.000 0.000 0.890 19 L HN -0.120 8.111 8.230 0.001 0.000 0.432 20 R N -3.222 117.278 120.500 0.001 0.000 2.261 20 R HA -0.289 4.051 4.340 0.000 0.000 0.236 20 R C 1.992 178.293 176.300 0.001 0.000 1.141 20 R CA 2.092 58.192 56.100 0.001 0.000 1.001 20 R CB -0.822 29.479 30.300 0.001 0.000 0.866 20 R HN -0.459 7.740 8.270 0.001 0.071 0.468 21 R N -3.888 116.613 120.500 0.002 0.000 2.064 21 R HA -0.137 4.205 4.340 0.003 0.000 0.221 21 R C 1.826 178.128 176.300 0.003 0.000 1.136 21 R CA 2.207 58.309 56.100 0.003 0.000 0.980 21 R CB 0.566 30.868 30.300 0.003 0.000 0.876 21 R HN -0.083 7.970 8.270 0.002 0.218 0.437 22 L N -4.633 116.591 121.223 0.003 0.000 2.084 22 L HA 0.120 4.462 4.340 0.004 0.000 0.202 22 L C 1.875 178.746 176.870 0.002 0.000 1.074 22 L CA 2.298 57.140 54.840 0.003 0.000 0.757 22 L CB -0.341 41.720 42.059 0.003 0.000 0.918 22 L HN -0.686 7.545 8.230 0.002 0.000 0.444 23 Q N -1.015 118.786 119.800 0.001 0.000 2.197 23 Q HA -0.387 3.952 4.340 -0.002 0.000 0.207 23 Q C 2.181 178.180 176.000 -0.001 0.000 0.984 23 Q CA 3.279 59.082 55.803 -0.001 0.000 0.869 23 Q CB -0.084 28.653 28.738 -0.002 0.000 0.906 23 Q HN 0.356 8.533 8.270 0.001 0.094 0.426 24 E N -5.564 114.636 120.200 0.000 0.000 2.370 24 E HA 0.012 4.363 4.350 0.000 0.000 0.194 24 E C -0.320 176.282 176.600 0.003 0.000 1.057 24 E CA -0.175 56.225 56.400 0.001 0.000 1.011 24 E CB -0.601 29.100 29.700 0.002 0.000 1.132 24 E HN -0.544 7.789 8.360 0.001 0.028 0.450 25 E N -1.841 118.361 120.200 0.004 0.000 2.467 25 E HA 0.111 4.465 4.350 0.007 0.000 0.213 25 E C 0.386 176.990 176.600 0.007 0.000 0.823 25 E CA 1.480 57.884 56.400 0.006 0.000 1.233 25 E CB 1.189 30.893 29.700 0.007 0.000 1.233 25 E HN 0.156 8.336 8.360 0.002 0.181 0.585 26 K N -1.885 118.517 120.400 0.004 0.000 2.287 26 K HA 0.170 4.495 4.320 0.008 0.000 0.199 26 K C 0.473 177.072 176.600 -0.002 0.000 1.061 26 K CA 0.674 56.963 56.287 0.003 0.000 0.976 26 K CB 1.326 33.827 32.500 0.001 0.000 0.898 26 K HN -0.513 7.738 8.250 0.002 0.000 0.492 27 L N -1.578 119.642 121.223 -0.005 0.000 2.347 27 L HA -0.124 4.205 4.340 -0.018 0.000 0.249 27 L C 0.829 177.695 176.870 -0.007 0.000 1.260 27 L CA -0.237 54.596 54.840 -0.011 0.000 0.815 27 L CB -1.355 40.698 42.059 -0.010 0.000 1.096 27 L HN -0.846 7.382 8.230 -0.004 0.000 0.604 28 C N -0.524 118.770 119.300 -0.010 0.000 2.674 28 C HA -0.348 4.236 4.460 -0.003 -0.126 0.405 28 C C 1.627 176.622 174.990 0.008 0.000 1.285 28 C CA 1.449 60.466 59.018 -0.002 0.000 1.845 28 C CB 0.632 28.371 27.740 -0.002 0.000 2.689 28 C HN -0.212 8.009 8.230 -0.015 0.000 0.643 29 K N 5.115 125.527 120.400 0.019 0.000 2.436 29 K HA 0.061 4.390 4.320 0.016 0.000 0.198 29 K C 0.640 177.254 176.600 0.023 0.000 1.174 29 K CA 1.602 57.902 56.287 0.021 0.000 0.951 29 K CB 0.858 33.375 32.500 0.027 0.000 1.040 29 K HN 0.013 8.278 8.250 0.025 0.000 0.536 30 I N 0.037 120.624 120.570 0.029 0.000 2.162 30 I HA -0.312 3.874 4.170 0.025 0.000 0.238 30 I C 1.679 177.807 176.117 0.017 0.000 1.076 30 I CA 2.944 64.260 61.300 0.026 0.000 1.353 30 I CB 0.417 38.438 38.000 0.035 0.000 1.063 30 I HN -0.056 8.175 8.210 0.034 0.000 0.408 31 C N -5.043 114.266 119.300 0.015 0.000 2.611 31 C HA 0.111 4.576 4.460 0.008 0.000 0.282 31 C C 0.212 175.206 174.990 0.006 0.000 1.321 31 C CA -1.151 57.872 59.018 0.008 0.000 1.747 31 C CB 1.538 29.282 27.740 0.006 0.000 2.124 31 C HN -0.339 7.902 8.230 0.017 0.000 0.531 32 M N 0.555 120.158 119.600 0.006 0.000 2.360 32 M HA -0.409 4.251 4.480 0.003 -0.179 0.202 32 M C -1.065 175.235 176.300 0.000 0.000 0.390 32 M CA 1.466 56.767 55.300 0.003 0.000 0.470 32 M CB -2.402 30.201 32.600 0.005 0.000 1.637 32 M HN -0.271 8.024 8.290 0.008 0.000 0.885 33 D N -1.056 119.343 120.400 -0.002 0.000 2.602 33 D HA 0.127 4.764 4.640 -0.004 0.000 0.284 33 D C -0.125 176.170 176.300 -0.008 0.000 1.065 33 D CA 0.600 54.597 54.000 -0.004 0.000 0.923 33 D CB 2.088 42.886 40.800 -0.004 0.000 1.373 33 D HN -0.377 7.986 8.370 -0.002 0.006 0.492 34 R N -1.602 118.892 120.500 -0.011 0.000 2.705 34 R HA 0.345 4.675 4.340 -0.017 0.000 0.246 34 R C -1.553 174.735 176.300 -0.021 0.000 1.142 34 R CA -1.508 54.581 56.100 -0.017 0.000 1.114 34 R CB 2.096 32.384 30.300 -0.021 0.000 1.256 34 R HN -0.559 7.706 8.270 -0.009 0.000 0.536 35 N N -0.336 118.346 118.700 -0.029 0.000 2.487 35 N HA 0.180 4.904 4.740 -0.027 0.000 0.292 35 N C -0.328 175.153 175.510 -0.048 0.000 1.108 35 N CA -0.481 52.548 53.050 -0.034 0.000 0.956 35 N CB 1.587 40.053 38.487 -0.036 0.000 1.176 35 N HN 0.083 8.444 8.380 -0.032 0.000 0.484 36 I N -3.018 117.523 120.570 -0.050 0.000 2.505 36 I HA -0.084 4.167 4.170 -0.077 -0.127 0.287 36 I C -0.569 175.494 176.117 -0.090 0.000 1.104 36 I CA 0.569 61.826 61.300 -0.070 0.000 1.387 36 I CB -0.531 37.431 38.000 -0.063 0.000 1.404 36 I HN 0.250 8.436 8.210 -0.039 0.000 0.528 37 A N 6.082 128.833 122.820 -0.115 0.000 2.605 37 A HA 0.393 4.627 4.320 -0.143 0.000 0.292 37 A C -1.530 175.957 177.584 -0.161 0.000 1.055 37 A CA -0.647 51.302 52.037 -0.146 0.000 0.969 37 A CB 1.574 20.477 19.000 -0.162 0.000 1.236 37 A HN 0.279 8.361 8.150 -0.113 0.000 0.534 38 I N -1.963 118.509 120.570 -0.163 0.000 2.827 38 I HA 0.709 4.948 4.170 -0.139 -0.152 0.298 38 I C -2.052 173.897 176.117 -0.280 0.000 1.235 38 I CA -1.563 59.629 61.300 -0.180 0.000 1.021 38 I CB 4.723 42.626 38.000 -0.161 0.000 1.259 38 I HN -0.799 7.312 8.210 -0.166 0.000 0.427 39 V N -1.120 118.652 119.914 -0.237 0.000 3.204 39 V HA 0.498 4.336 4.120 -0.471 0.000 0.316 39 V C -2.274 173.649 176.094 -0.283 0.000 1.160 39 V CA -3.491 58.626 62.300 -0.305 0.000 1.044 39 V CB 2.783 34.546 31.823 -0.101 0.000 1.136 39 V HN 0.415 8.530 8.190 -0.125 0.000 0.455 40 F N -3.227 116.774 119.950 0.085 0.000 2.556 40 F HA 0.405 4.995 4.527 0.104 0.000 0.327 40 F C -0.073 175.782 175.800 0.092 0.000 1.059 40 F CA -1.981 56.080 58.000 0.101 0.000 0.953 40 F CB 2.866 41.942 39.000 0.126 0.000 1.227 40 F HN -0.353 8.014 8.300 -0.035 -0.088 0.478 41 V N 0.099 120.212 119.914 0.331 0.000 2.709 41 V HA 0.340 4.540 4.120 0.134 0.000 0.308 41 V C -1.400 174.778 176.094 0.140 0.000 1.062 41 V CA -3.457 58.957 62.300 0.189 0.000 0.901 41 V CB 2.931 34.866 31.823 0.187 0.000 1.003 41 V HN 0.296 8.710 8.190 0.374 0.000 0.425 42 P HA -0.095 4.338 4.420 0.021 0.000 0.214 42 P C -1.198 176.137 177.300 0.060 0.000 1.162 42 P CA 1.359 64.489 63.100 0.050 0.000 0.874 42 P CB -0.069 31.647 31.700 0.026 0.000 0.784 43 C N -1.479 117.876 119.300 0.090 0.000 2.255 43 C HA 0.016 4.462 4.460 -0.023 0.000 0.401 43 C C 1.079 176.081 174.990 0.021 0.000 1.529 43 C CA -2.388 56.668 59.018 0.064 0.000 1.418 43 C CB -0.654 27.241 27.740 0.257 0.000 2.522 43 C HN -0.345 7.947 8.230 0.104 0.000 0.616 44 G N 4.582 113.272 108.800 -0.183 0.000 2.530 44 G HA2 -0.013 4.162 3.960 -0.010 0.000 0.313 44 G HA3 -0.013 3.869 3.960 -0.130 0.000 0.313 44 G C -1.720 172.983 174.900 -0.329 0.000 0.971 44 G CA -0.175 44.832 45.100 -0.155 0.000 1.237 44 G HN 0.158 8.318 8.290 -0.216 0.000 0.446 45 H N 6.244 125.360 119.070 0.077 0.000 2.887 45 H HA 0.166 4.741 4.556 0.031 0.000 0.300 45 H C -0.395 174.826 175.328 -0.179 0.000 1.038 45 H CA -1.907 54.167 56.048 0.045 0.000 1.352 45 H CB 1.625 31.522 29.762 0.225 0.000 1.473 45 H HN -0.493 7.948 8.280 0.140 -0.077 0.503 46 L N 0.823 122.008 121.223 -0.064 0.000 2.777 46 L HA 0.185 4.565 4.340 -0.314 -0.229 0.244 46 L C 0.239 177.057 176.870 -0.086 0.000 1.235 46 L CA -0.338 54.408 54.840 -0.157 0.000 1.062 46 L CB -1.320 40.677 42.059 -0.103 0.000 1.340 46 L HN 0.304 8.526 8.230 -0.013 0.000 0.439 47 V N -8.496 111.408 119.914 -0.016 0.000 3.510 47 V HA 0.089 4.223 4.120 0.023 0.000 0.270 47 V C -0.835 175.273 176.094 0.023 0.000 1.201 47 V CA 0.188 62.509 62.300 0.035 0.000 1.166 47 V CB -0.363 31.517 31.823 0.095 0.000 0.825 47 V HN -0.320 7.755 8.190 0.025 0.130 0.484 48 T N -4.539 109.984 114.554 -0.051 0.000 2.906 48 T HA 0.423 4.787 4.350 0.024 0.000 0.295 48 T C -0.893 173.761 174.700 -0.075 0.000 1.075 48 T CA -3.019 59.071 62.100 -0.017 0.000 1.005 48 T CB 2.734 71.666 68.868 0.105 0.000 1.136 48 T HN -0.750 7.289 8.240 -0.162 0.103 0.498 49 C N -2.292 116.988 119.300 -0.034 0.000 2.328 49 C HA 0.385 4.801 4.460 -0.073 0.000 0.378 49 C C 0.939 175.902 174.990 -0.043 0.000 1.249 49 C CA -2.790 56.199 59.018 -0.049 0.000 2.204 49 C CB 3.077 30.798 27.740 -0.031 0.000 2.218 49 C HN 0.012 8.241 8.230 -0.001 0.000 0.564 50 K N 0.569 120.937 120.400 -0.054 0.000 2.077 50 K HA -0.486 3.801 4.320 -0.056 0.000 0.213 50 K C 2.521 179.110 176.600 -0.018 0.000 1.051 50 K CA 3.936 60.196 56.287 -0.046 0.000 0.929 50 K CB -0.496 31.972 32.500 -0.054 0.000 0.715 50 K HN 0.693 8.906 8.250 -0.062 0.000 0.451 51 Q N -0.953 118.839 119.800 -0.013 0.000 1.948 51 Q HA -0.314 4.024 4.340 -0.004 0.000 0.205 51 Q C 2.573 178.584 176.000 0.018 0.000 0.992 51 Q CA 3.309 59.112 55.803 -0.001 0.000 0.849 51 Q CB -0.265 28.470 28.738 -0.004 0.000 0.918 51 Q HN -0.017 8.242 8.270 -0.020 -0.001 0.421 52 C N -0.357 118.959 119.300 0.026 0.000 2.386 52 C HA -0.412 4.072 4.460 0.041 0.000 0.279 52 C C 2.021 177.077 174.990 0.109 0.000 1.208 52 C CA 3.952 63.004 59.018 0.055 0.000 1.747 52 C CB -1.893 25.884 27.740 0.061 0.000 2.046 52 C HN -0.521 7.718 8.230 0.015 0.000 0.453 53 A N -0.387 122.514 122.820 0.135 0.000 1.954 53 A HA -0.398 4.263 4.320 0.568 0.000 0.222 53 A C 1.564 179.285 177.584 0.229 0.000 1.199 53 A CA 3.018 55.209 52.037 0.257 0.000 0.657 53 A CB -0.853 18.165 19.000 0.031 0.000 0.823 53 A HN 0.348 8.447 8.150 0.072 0.094 0.463 54 E N -2.706 117.554 120.200 0.100 0.000 2.076 54 E HA -0.255 4.136 4.350 0.069 0.000 0.190 54 E C 2.594 179.217 176.600 0.038 0.000 0.979 54 E CA 2.188 58.623 56.400 0.058 0.000 0.807 54 E CB 0.267 29.979 29.700 0.019 0.000 0.761 54 E HN -0.746 7.560 8.360 0.065 0.092 0.454 55 A N 0.099 122.939 122.820 0.032 0.000 1.883 55 A HA -0.123 4.197 4.320 0.000 0.000 0.217 55 A C 1.008 178.587 177.584 -0.008 0.000 1.186 55 A CA 2.452 54.495 52.037 0.009 0.000 0.624 55 A CB 0.085 19.090 19.000 0.008 0.000 0.822 55 A HN 0.177 8.165 8.150 0.040 0.186 0.444 56 V N -4.008 115.905 119.914 -0.001 0.000 2.470 56 V HA -0.105 3.961 4.120 -0.091 0.000 0.276 56 V C -0.577 175.457 176.094 -0.100 0.000 1.040 56 V CA -0.223 62.034 62.300 -0.071 0.000 1.008 56 V CB -0.522 31.241 31.823 -0.100 0.000 0.990 56 V HN -0.197 7.912 8.190 0.043 0.106 0.477 57 D N 4.651 124.980 120.400 -0.118 0.000 2.144 57 D HA -0.195 4.406 4.640 -0.064 0.000 0.200 57 D C -0.105 176.097 176.300 -0.164 0.000 0.978 57 D CA 3.395 57.332 54.000 -0.105 0.000 0.833 57 D CB 0.850 41.599 40.800 -0.084 0.000 0.961 57 D HN 0.381 8.679 8.370 -0.120 0.000 0.470 58 K N -4.822 115.426 120.400 -0.253 0.000 2.426 58 K HA 0.252 4.567 4.320 -0.285 -0.166 0.251 58 K C -1.383 174.916 176.600 -0.502 0.000 0.941 58 K CA -2.398 53.700 56.287 -0.315 0.000 0.808 58 K CB 2.818 35.187 32.500 -0.219 0.000 1.265 58 K HN -0.700 7.395 8.250 -0.258 0.000 0.432 59 C N 3.976 122.904 119.300 -0.619 0.000 2.106 59 C HA -0.134 3.472 4.460 -1.424 0.000 0.402 59 C C -0.180 174.586 174.990 -0.374 0.000 1.548 59 C CA 0.138 58.735 59.018 -0.701 0.000 1.432 59 C CB -0.533 27.037 27.740 -0.283 0.000 2.584 59 C HN 0.365 8.300 8.230 -0.492 0.000 0.604 60 P HA -0.045 4.170 4.420 -0.342 0.000 0.239 60 P C -1.485 175.822 177.300 0.013 0.000 1.184 60 P CA 1.623 64.616 63.100 -0.177 0.000 0.760 60 P CB -0.069 31.588 31.700 -0.071 0.000 0.884 61 M N -5.274 114.344 119.600 0.031 0.000 2.532 61 M HA 0.117 4.658 4.480 0.102 0.000 0.244 61 M C 0.065 176.412 176.300 0.078 0.000 1.390 61 M CA 0.971 56.299 55.300 0.047 0.000 1.132 61 M CB 1.681 34.226 32.600 -0.092 0.000 1.466 61 M HN -0.317 7.837 8.290 -0.041 0.112 0.550 62 C N -2.239 117.100 119.300 0.065 0.000 3.038 62 C HA 0.313 4.811 4.460 0.063 0.000 0.279 62 C C 0.367 175.476 174.990 0.197 0.000 1.276 62 C CA -0.689 58.385 59.018 0.094 0.000 1.697 62 C CB 0.613 28.407 27.740 0.091 0.000 2.032 62 C HN -0.530 7.705 8.230 0.010 0.000 0.636 63 Y N -1.806 118.442 120.300 -0.086 0.000 3.875 63 Y HA -0.447 4.141 4.550 -0.108 -0.102 0.216 63 Y C -1.175 174.682 175.900 -0.072 0.000 1.148 63 Y CA 0.855 58.905 58.100 -0.083 0.000 1.629 63 Y CB -3.278 35.150 38.460 -0.055 0.000 1.506 63 Y HN 0.342 8.669 8.280 0.295 0.130 0.629 64 T N 1.173 115.748 114.554 0.035 0.000 2.727 64 T HA 0.026 4.400 4.350 0.041 0.000 0.298 64 T C -0.213 174.460 174.700 -0.044 0.000 0.942 64 T CA -0.379 61.733 62.100 0.019 0.000 0.997 64 T CB 0.417 69.319 68.868 0.056 0.000 0.917 64 T HN -0.608 7.592 8.240 0.017 0.050 0.487 65 V N 8.026 127.922 119.914 -0.029 0.000 2.832 65 V HA -0.455 3.617 4.120 -0.080 0.000 0.299 65 V C -0.356 175.724 176.094 -0.023 0.000 1.201 65 V CA 2.298 64.573 62.300 -0.041 0.000 1.325 65 V CB -0.220 31.598 31.823 -0.008 0.000 0.871 65 V HN 0.660 8.848 8.190 -0.003 0.000 0.509 66 I N 7.497 128.043 120.570 -0.039 0.000 2.313 66 I HA 0.070 4.477 4.170 0.089 -0.183 0.286 66 I C -0.712 175.458 176.117 0.087 0.000 1.091 66 I CA -0.750 60.576 61.300 0.042 0.000 1.216 66 I CB -0.568 37.453 38.000 0.034 0.000 1.434 66 I HN 0.133 8.299 8.210 -0.073 0.000 0.487 67 T N 5.854 120.482 114.554 0.124 0.000 3.244 67 T HA -0.008 4.397 4.350 0.091 0.000 0.254 67 T C -0.994 173.856 174.700 0.250 0.000 1.024 67 T CA -0.102 62.081 62.100 0.137 0.000 0.920 67 T CB 0.390 69.327 68.868 0.115 0.000 1.042 67 T HN 0.008 8.324 8.240 0.128 0.000 0.572 68 F N -0.591 119.397 119.950 0.063 0.000 2.651 68 F HA 0.052 4.609 4.527 0.050 0.000 0.327 68 F C -2.081 173.771 175.800 0.087 0.000 1.133 68 F CA -0.277 57.761 58.000 0.063 0.000 1.076 68 F CB 2.498 41.531 39.000 0.054 0.000 1.315 68 F HN -0.908 7.439 8.300 0.249 0.102 0.499 69 K N 7.046 127.318 120.400 -0.213 0.000 2.360 69 K HA 0.239 4.617 4.320 0.096 0.000 0.235 69 K C -1.016 175.531 176.600 -0.087 0.000 1.077 69 K CA -1.741 54.508 56.287 -0.064 0.000 1.035 69 K CB -0.564 31.883 32.500 -0.088 0.000 1.623 69 K HN 0.095 7.979 8.250 -0.610 0.000 0.462 70 Q N 3.214 123.121 119.800 0.178 0.000 2.332 70 Q HA -0.098 4.390 4.340 0.247 0.000 0.263 70 Q C -1.011 175.033 176.000 0.074 0.000 0.979 70 Q CA -0.030 55.914 55.803 0.236 0.000 0.885 70 Q CB 1.468 30.417 28.738 0.351 0.000 1.218 70 Q HN -0.063 8.397 8.270 0.316 0.000 0.405 71 K N 7.486 127.927 120.400 0.069 0.000 2.235 71 K HA 0.159 4.557 4.320 -0.089 -0.131 0.266 71 K C -1.204 175.405 176.600 0.015 0.000 0.980 71 K CA -2.346 53.919 56.287 -0.037 0.000 0.849 71 K CB 1.623 34.057 32.500 -0.109 0.000 1.098 71 K HN 0.130 8.459 8.250 0.131 0.000 0.445 72 I N 1.946 122.472 120.570 -0.074 0.000 2.918 72 I HA 0.268 4.613 4.170 0.291 0.000 0.316 72 I C -1.269 174.772 176.117 -0.127 0.000 1.001 72 I CA -1.273 60.065 61.300 0.063 0.000 1.142 72 I CB 0.622 38.641 38.000 0.032 0.000 1.356 72 I HN -0.066 8.067 8.210 -0.129 0.000 0.524 73 F N 1.072 121.017 119.950 -0.009 0.000 2.679 73 F HA 0.284 4.806 4.527 -0.010 0.000 0.354 73 F C 0.395 176.189 175.800 -0.009 0.000 1.423 73 F CA -0.755 57.240 58.000 -0.008 0.000 1.141 73 F CB -0.004 38.993 39.000 -0.004 0.000 1.168 73 F HN 0.198 8.748 8.300 0.417 0.000 0.530 74 M N -0.486 119.169 119.600 0.092 0.000 2.073 74 M HA -0.353 4.167 4.480 0.066 0.000 0.258 74 M C 1.221 177.554 176.300 0.055 0.000 1.070 74 M CA 2.333 57.667 55.300 0.057 0.000 1.103 74 M CB -0.518 32.092 32.600 0.016 0.000 1.321 74 M HN -0.242 8.069 8.290 0.035 0.000 0.405 75 S N 0.000 115.723 115.700 0.039 0.000 2.498 75 S HA 0.000 4.483 4.470 0.021 0.000 0.327 75 S CA 0.000 58.221 58.200 0.035 0.000 1.107 75 S CB 0.000 63.214 63.200 0.023 0.000 0.593 75 S HN 0.000 8.320 8.310 0.017 0.000 0.517