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 1idh_8_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.164 4.170 -0.011 0.000 0.000 1 I C 0.000 176.102 176.117 -0.025 0.000 0.000 1 I CA 0.000 61.293 61.300 -0.012 0.000 0.000 1 I CB 0.000 37.991 38.000 -0.015 0.000 0.000 2 V N 4.486 124.377 119.914 -0.038 0.000 2.588 2 V HA 0.428 4.522 4.120 -0.042 0.001 0.304 2 V C -0.059 175.920 176.094 -0.192 0.000 1.042 2 V CA -1.491 60.778 62.300 -0.052 0.000 0.877 2 V CB 3.369 35.207 31.823 0.024 0.000 0.996 2 V HN 0.156 8.327 8.190 -0.031 0.000 0.425 3 c N 6.878 125.378 118.600 -0.166 0.000 2.700 3 c HA 0.127 4.449 4.570 -0.414 0.000 0.529 3 c C -0.501 173.485 174.090 -0.174 0.000 1.093 3 c CA -2.347 53.837 56.329 -0.243 0.000 1.320 3 c CB -3.113 39.330 42.510 -0.110 0.000 1.478 3 c HN 0.693 8.834 8.230 -0.089 0.035 0.598 4 H N 3.239 122.307 119.070 -0.003 0.000 2.825 4 H HA -0.380 4.171 4.556 -0.008 0.000 0.206 4 H C -0.305 175.021 175.328 -0.004 0.000 0.625 4 H CA 0.669 56.712 56.048 -0.008 0.000 1.439 4 H CB -1.453 28.297 29.762 -0.020 0.000 1.420 4 H HN -0.249 7.536 8.280 -0.725 0.060 0.405 5 T N -0.419 114.186 114.554 0.086 0.000 0.566 5 T HA -0.373 3.998 4.350 0.035 0.000 0.771 5 T C -0.108 174.615 174.700 0.038 0.000 0.991 5 T CA 1.506 63.636 62.100 0.050 0.000 4.057 5 T CB 0.133 69.031 68.868 0.051 0.000 2.293 5 T HN 0.076 8.365 8.240 0.081 0.000 0.398 6 T N 2.843 117.417 114.554 0.033 0.000 3.244 6 T HA -0.072 4.294 4.350 0.027 0.000 0.254 6 T C -0.223 174.501 174.700 0.039 0.000 1.024 6 T CA -0.518 61.601 62.100 0.031 0.000 0.920 6 T CB -0.103 68.780 68.868 0.025 0.000 1.042 6 T HN 0.025 8.284 8.240 0.032 0.000 0.572 7 A N -0.337 122.512 122.820 0.048 0.000 3.681 7 A HA -0.248 4.107 4.320 0.058 0.000 0.238 7 A C 0.072 177.685 177.584 0.047 0.000 0.760 7 A CA 2.124 54.192 52.037 0.052 0.000 1.474 7 A CB -2.346 16.687 19.000 0.055 0.000 1.081 7 A HN -0.366 7.716 8.150 0.052 0.099 0.696 8 T N -3.394 111.184 114.554 0.040 0.000 2.915 8 T HA -0.190 4.183 4.350 0.038 0.000 0.269 8 T C 0.059 174.778 174.700 0.032 0.000 1.071 8 T CA 1.919 64.040 62.100 0.036 0.000 1.132 8 T CB 0.217 69.104 68.868 0.031 0.000 0.878 8 T HN 0.140 8.287 8.240 0.038 0.117 0.479 9 S N 0.036 115.755 115.700 0.031 0.000 2.566 9 S HA 0.415 4.899 4.470 0.023 0.000 0.298 9 S C -1.501 173.114 174.600 0.026 0.000 1.083 9 S CA -3.320 54.895 58.200 0.026 0.000 0.978 9 S CB 2.167 65.381 63.200 0.023 0.000 1.073 9 S HN -0.760 7.543 8.310 0.035 0.028 0.491 10 P HA 0.009 4.424 4.420 -0.008 0.000 0.215 10 P C -0.629 176.673 177.300 0.004 0.000 1.157 10 P CA 1.191 64.291 63.100 -0.000 0.000 0.863 10 P CB 0.545 32.240 31.700 -0.008 0.000 0.787 11 I N -5.172 115.405 120.570 0.012 0.000 2.714 11 I HA 0.050 4.246 4.170 0.043 0.000 0.290 11 I C -1.694 174.434 176.117 0.018 0.000 1.663 11 I CA 0.416 61.729 61.300 0.022 0.000 1.011 11 I CB 0.907 38.910 38.000 0.006 0.000 1.462 11 I HN -0.578 7.639 8.210 0.011 0.000 0.476 12 S N 7.297 123.012 115.700 0.023 0.000 5.830 12 S HA 0.162 4.640 4.470 0.013 0.000 0.119 12 S C -1.111 173.499 174.600 0.017 0.000 1.116 12 S CA 0.426 58.636 58.200 0.017 0.000 1.371 12 S CB 0.485 63.694 63.200 0.015 0.000 2.079 12 S HN 0.244 8.574 8.310 0.033 0.000 0.649 13 A N 2.919 125.749 122.820 0.017 0.000 3.448 13 A HA 0.307 4.636 4.320 0.016 0.000 0.232 13 A C -1.041 176.550 177.584 0.013 0.000 1.018 13 A CA 0.194 52.239 52.037 0.014 0.000 0.996 13 A CB 0.013 19.018 19.000 0.009 0.000 1.283 13 A HN -0.054 8.107 8.150 0.018 0.000 0.586 14 V N 2.292 122.217 119.914 0.018 0.000 2.282 14 V HA -0.143 3.982 4.120 0.008 0.000 0.185 14 V C -0.344 175.751 176.094 0.001 0.000 0.976 14 V CA 0.183 62.490 62.300 0.011 0.000 1.175 14 V CB 0.198 32.032 31.823 0.018 0.000 0.723 14 V HN -0.222 7.985 8.190 0.028 0.000 0.462 15 T N -4.810 109.742 114.554 -0.005 0.000 0.541 15 T HA -0.453 3.885 4.350 -0.020 0.000 0.774 15 T C -1.535 173.154 174.700 -0.018 0.000 0.992 15 T CA 1.156 63.249 62.100 -0.012 0.000 4.077 15 T CB -0.485 68.381 68.868 -0.003 0.000 2.303 15 T HN -0.242 7.995 8.240 -0.006 0.000 0.398 16 c N 3.095 121.681 118.600 -0.024 0.000 3.166 16 c HA 0.268 4.823 4.570 -0.026 0.000 0.354 16 c C -2.444 171.629 174.090 -0.027 0.000 2.030 16 c CA 0.723 57.036 56.329 -0.028 0.000 1.866 16 c CB -0.256 42.234 42.510 -0.034 0.000 2.020 16 c HN 0.763 8.978 8.230 -0.025 0.000 0.618 17 P HA 0.146 4.631 4.420 -0.026 -0.081 0.254 17 P C -2.188 175.102 177.300 -0.018 0.000 1.186 17 P CA 0.192 63.278 63.100 -0.022 0.000 0.868 17 P CB -0.876 30.813 31.700 -0.018 0.000 0.856 18 P HA -0.041 4.372 4.420 -0.012 0.000 0.214 18 P C 0.210 177.503 177.300 -0.012 0.000 1.163 18 P CA 1.020 64.112 63.100 -0.015 0.000 0.881 18 P CB 0.931 32.621 31.700 -0.017 0.000 0.775 19 G N -1.689 107.103 108.800 -0.014 0.000 2.826 19 G HA2 -0.069 3.886 3.960 -0.009 0.000 0.197 19 G HA3 -0.069 3.884 3.960 -0.011 0.000 0.197 19 G C -1.026 173.867 174.900 -0.011 0.000 1.072 19 G CA 0.125 45.218 45.100 -0.011 0.000 0.733 19 G HN 0.230 8.510 8.290 -0.017 0.000 0.674 20 E N -0.770 119.422 120.200 -0.014 0.000 3.124 20 E HA 0.034 4.378 4.350 -0.010 0.000 0.331 20 E C -2.133 174.455 176.600 -0.020 0.000 1.139 20 E CA -0.002 56.390 56.400 -0.013 0.000 0.949 20 E CB 0.194 29.887 29.700 -0.012 0.000 1.423 20 E HN -0.281 8.069 8.360 -0.017 0.000 0.388 21 N N 2.029 120.716 118.700 -0.022 0.000 2.707 21 N HA 0.196 4.913 4.740 -0.039 0.000 0.249 21 N C -1.339 174.156 175.510 -0.025 0.000 1.299 21 N CA -0.391 52.638 53.050 -0.034 0.000 0.769 21 N CB 1.670 40.129 38.487 -0.046 0.000 1.236 21 N HN -0.182 8.187 8.380 -0.018 0.000 0.524 22 L N 0.287 121.507 121.223 -0.006 0.000 2.516 22 L HA -0.195 4.153 4.340 0.014 0.000 0.288 22 L C -0.081 176.811 176.870 0.037 0.000 1.246 22 L CA 0.873 55.726 54.840 0.023 0.000 0.844 22 L CB 0.498 42.590 42.059 0.054 0.000 1.106 22 L HN -0.298 7.929 8.230 -0.004 0.000 0.509 23 c N 0.545 119.176 118.600 0.053 0.000 2.563 23 c HA -0.042 4.551 4.570 0.039 0.000 0.358 23 c C -0.844 173.390 174.090 0.240 0.000 1.336 23 c CA 0.733 57.107 56.329 0.075 0.000 2.454 23 c CB 0.486 43.005 42.510 0.016 0.000 2.448 23 c HN 0.586 8.838 8.230 0.036 0.000 0.670 24 Y N 2.301 122.580 120.300 -0.035 0.000 2.753 24 Y HA 0.021 4.619 4.550 -0.024 -0.062 0.324 24 Y C -1.499 174.387 175.900 -0.024 0.000 1.147 24 Y CA -0.566 57.518 58.100 -0.027 0.000 1.173 24 Y CB 3.532 41.977 38.460 -0.025 0.000 1.361 24 Y HN 0.263 8.720 8.280 0.191 -0.063 0.545 25 R N -0.353 120.137 120.500 -0.017 0.000 3.179 25 R HA 0.107 4.461 4.340 0.023 0.000 0.288 25 R C -2.280 173.979 176.300 -0.068 0.000 1.263 25 R CA 0.089 56.173 56.100 -0.027 0.000 1.013 25 R CB 1.199 31.479 30.300 -0.034 0.000 1.379 25 R HN 0.272 8.421 8.270 -0.203 0.000 0.367 26 K N 5.608 125.997 120.400 -0.017 0.000 2.185 26 K HA 0.041 4.428 4.320 -0.059 -0.102 0.271 26 K C -1.497 175.115 176.600 0.019 0.000 1.013 26 K CA 0.013 56.289 56.287 -0.018 0.000 0.943 26 K CB 0.764 33.262 32.500 -0.004 0.000 0.998 26 K HN 0.247 8.510 8.250 0.021 0.000 0.468 27 M N 1.909 121.534 119.600 0.043 0.000 2.210 27 M HA 0.311 5.141 4.480 0.109 -0.285 0.235 27 M C -0.763 175.654 176.300 0.194 0.000 0.974 27 M CA -0.687 54.672 55.300 0.097 0.000 1.043 27 M CB 1.959 34.594 32.600 0.058 0.000 2.331 27 M HN 0.103 8.302 8.290 0.025 0.106 0.452 28 W N 5.899 127.204 121.300 0.009 0.000 1.645 28 W HA 0.111 4.783 4.660 0.020 0.000 0.602 28 W C 0.040 176.565 176.519 0.010 0.000 1.821 28 W CA -0.183 57.170 57.345 0.015 0.000 2.025 28 W CB 0.937 30.408 29.460 0.018 0.000 2.869 28 W HN 0.031 8.404 8.180 0.321 0.000 0.806 29 c N -2.395 116.158 118.600 -0.078 0.000 5.548 29 c HA -0.058 4.463 4.570 -0.080 0.000 0.387 29 c C -0.315 173.547 174.090 -0.380 0.000 0.849 29 c CA 0.738 56.960 56.329 -0.178 0.000 2.407 29 c CB 0.604 43.056 42.510 -0.096 0.000 2.506 29 c HN 0.212 8.154 8.230 -0.480 0.000 0.368 30 D N 0.372 120.282 120.400 -0.816 0.000 3.884 30 D HA -0.238 3.707 4.640 -1.159 0.000 0.205 30 D C -0.841 175.234 176.300 -0.376 0.000 1.191 30 D CA 2.094 55.640 54.000 -0.756 0.000 2.350 30 D CB -0.566 39.934 40.800 -0.500 0.000 1.204 30 D HN 0.096 7.711 8.370 -1.258 0.000 0.432 31 A N -0.577 122.121 122.820 -0.202 0.000 2.475 31 A HA 0.010 4.303 4.320 -0.045 0.000 0.300 31 A C -1.187 176.455 177.584 0.097 0.000 1.089 31 A CA 0.083 52.084 52.037 -0.058 0.000 0.948 31 A CB 0.911 19.866 19.000 -0.075 0.000 1.508 31 A HN -0.336 7.625 8.150 -0.193 0.073 0.385 32 F N 1.624 121.508 119.950 -0.109 0.000 2.110 32 F HA -0.360 4.126 4.527 -0.067 0.000 0.384 32 F C -1.072 174.685 175.800 -0.071 0.000 1.145 32 F CA 0.244 58.198 58.000 -0.077 0.000 1.279 32 F CB -0.633 38.328 39.000 -0.065 0.000 1.963 32 F HN -0.015 8.381 8.300 0.160 0.000 0.745 33 c N 2.433 120.938 118.600 -0.159 0.000 3.215 33 c HA 0.183 4.719 4.570 -0.057 0.000 0.208 33 c C 0.268 174.263 174.090 -0.158 0.000 2.291 33 c CA -0.580 55.680 56.329 -0.114 0.000 1.285 33 c CB 1.642 44.099 42.510 -0.087 0.000 1.320 33 c HN 0.196 8.263 8.230 -0.271 0.000 0.759 34 S N 1.791 117.382 115.700 -0.181 0.000 1.577 34 S HA -0.482 3.896 4.470 -0.152 0.000 0.240 34 S C 0.471 175.018 174.600 -0.088 0.000 0.755 34 S CA 2.471 60.575 58.200 -0.161 0.000 1.398 34 S CB -1.826 61.244 63.200 -0.216 0.000 1.552 34 S HN 0.451 8.659 8.310 -0.171 0.000 0.510 35 S N 1.524 117.183 115.700 -0.069 0.000 2.524 35 S HA 0.214 4.660 4.470 -0.040 0.000 0.222 35 S C -0.040 174.541 174.600 -0.031 0.000 1.040 35 S CA 0.700 58.875 58.200 -0.042 0.000 0.915 35 S CB 1.540 64.720 63.200 -0.032 0.000 0.831 35 S HN 0.294 8.479 8.310 -0.076 0.078 0.492 36 R N -0.579 119.902 120.500 -0.032 0.000 2.094 36 R HA -0.152 4.178 4.340 -0.016 0.000 0.214 36 R C 1.255 177.548 176.300 -0.012 0.000 1.174 36 R CA 2.438 58.526 56.100 -0.021 0.000 0.919 36 R CB 0.252 30.538 30.300 -0.023 0.000 0.795 36 R HN -0.885 7.245 8.270 -0.044 0.115 0.465 37 G N -2.544 106.248 108.800 -0.013 0.000 4.610 37 G HA2 -0.433 3.529 3.960 0.013 0.000 0.323 37 G HA3 -0.433 3.685 3.960 0.014 -0.150 0.323 37 G C -0.419 174.501 174.900 0.033 0.000 1.377 37 G CA 0.816 45.923 45.100 0.011 0.000 1.023 37 G HN 0.020 8.293 8.290 -0.028 0.000 0.755 38 K N 0.148 120.569 120.400 0.036 0.000 3.264 38 K HA -0.377 3.973 4.320 0.051 0.000 0.267 38 K C -1.534 175.111 176.600 0.075 0.000 0.886 38 K CA 0.936 57.252 56.287 0.048 0.000 0.665 38 K CB -3.154 29.367 32.500 0.034 0.000 1.447 38 K HN 0.081 8.428 8.250 0.028 -0.081 0.464 39 V N -8.120 111.849 119.914 0.092 0.000 2.516 39 V HA 0.325 4.529 4.120 0.139 0.000 0.271 39 V C -1.810 174.349 176.094 0.108 0.000 0.992 39 V CA -1.752 60.629 62.300 0.135 0.000 0.857 39 V CB 1.544 33.498 31.823 0.218 0.000 1.047 39 V HN -0.588 7.638 8.190 0.079 0.011 0.455 40 V N 0.260 120.225 119.914 0.085 0.000 2.994 40 V HA 0.745 5.078 4.120 0.061 -0.176 0.318 40 V C 0.030 176.156 176.094 0.054 0.000 1.085 40 V CA -2.858 59.481 62.300 0.065 0.000 0.998 40 V CB 3.194 35.052 31.823 0.059 0.000 1.063 40 V HN -0.248 7.993 8.190 0.085 0.000 0.447 41 E N 0.513 120.739 120.200 0.044 0.000 3.180 41 E HA 0.053 4.423 4.350 0.035 0.000 0.144 41 E C -1.968 174.662 176.600 0.050 0.000 0.960 41 E CA -0.345 56.078 56.400 0.037 0.000 1.536 41 E CB 0.481 30.194 29.700 0.022 0.000 1.022 41 E HN 0.444 8.830 8.360 0.043 0.000 0.350 42 L N -2.849 118.405 121.223 0.052 0.000 2.513 42 L HA 0.121 4.526 4.340 0.109 0.000 0.272 42 L C -0.268 176.641 176.870 0.065 0.000 1.187 42 L CA 0.403 55.286 54.840 0.072 0.000 0.895 42 L CB 0.029 42.115 42.059 0.045 0.000 1.147 42 L HN -0.566 7.690 8.230 0.043 0.000 0.483 43 G N -0.104 108.752 108.800 0.092 0.000 3.815 43 G HA2 0.016 3.983 3.960 0.013 0.000 0.265 43 G HA3 0.016 3.984 3.960 0.014 0.000 0.265 43 G C -1.076 173.811 174.900 -0.020 0.000 1.026 43 G CA -0.597 44.518 45.100 0.026 0.000 0.868 43 G HN 0.206 8.603 8.290 0.179 0.000 0.476 44 c N -2.566 116.047 118.600 0.021 0.000 0.175 44 c HA -0.360 4.197 4.570 0.038 0.035 0.019 44 c C -1.330 172.598 174.090 -0.271 0.000 0.172 44 c CA -0.924 55.375 56.329 -0.050 0.000 0.521 44 c CB -1.956 40.527 42.510 -0.045 0.000 3.210 44 c HN -0.628 7.721 8.230 0.126 -0.043 1.117 45 A N 6.263 128.841 122.820 -0.403 0.000 2.420 45 A HA 0.120 4.078 4.320 -0.604 0.000 0.291 45 A C -1.533 175.905 177.584 -0.242 0.000 1.228 45 A CA -0.940 50.754 52.037 -0.572 0.000 0.933 45 A CB 1.859 20.272 19.000 -0.977 0.000 1.428 45 A HN 0.307 8.344 8.150 -0.188 0.000 0.493 46 A N -4.408 118.297 122.820 -0.193 0.000 2.312 46 A HA 0.257 4.687 4.320 -0.086 -0.161 0.215 46 A C 0.078 177.626 177.584 -0.060 0.000 1.256 46 A CA 1.281 53.257 52.037 -0.102 0.000 0.966 46 A CB 0.990 19.935 19.000 -0.091 0.000 1.053 46 A HN 0.209 8.217 8.150 -0.236 0.000 0.510 47 T N -2.834 111.690 114.554 -0.051 0.000 4.168 47 T HA 0.001 4.349 4.350 -0.004 0.000 0.322 47 T C -0.895 173.823 174.700 0.030 0.000 0.896 47 T CA -1.134 60.960 62.100 -0.009 0.000 0.949 47 T CB 0.112 68.972 68.868 -0.014 0.000 1.125 47 T HN -0.459 7.731 8.240 -0.084 0.000 0.504 48 c N 0.646 119.292 118.600 0.076 0.000 4.056 48 c HA -0.178 4.639 4.570 0.413 0.000 0.302 48 c C -1.460 172.723 174.090 0.155 0.000 1.356 48 c CA -0.548 55.895 56.329 0.192 0.000 2.074 48 c CB -2.529 40.052 42.510 0.120 0.000 1.328 48 c HN 0.447 8.700 8.230 0.039 0.000 0.684 49 P HA -0.101 4.354 4.420 0.060 0.000 0.232 49 P C -1.908 175.477 177.300 0.141 0.000 1.738 49 P CA 0.316 63.476 63.100 0.101 0.000 0.948 49 P CB -1.906 29.824 31.700 0.050 0.000 1.943 50 S N 1.079 116.844 115.700 0.109 0.000 2.557 50 S HA 0.221 4.719 4.470 0.047 0.000 0.291 50 S C -1.302 173.301 174.600 0.005 0.000 1.116 50 S CA -0.750 57.478 58.200 0.046 0.000 0.992 50 S CB 0.823 64.015 63.200 -0.013 0.000 1.028 50 S HN 0.280 8.561 8.310 0.097 0.087 0.484 51 K N 2.035 122.426 120.400 -0.014 0.000 3.460 51 K HA 0.167 4.466 4.320 -0.035 0.000 0.151 51 K C -2.050 174.524 176.600 -0.043 0.000 1.214 51 K CA 0.079 56.349 56.287 -0.027 0.000 0.746 51 K CB -1.970 30.521 32.500 -0.015 0.000 0.933 51 K HN 0.331 8.572 8.250 -0.016 0.000 0.424 52 K N -0.044 120.321 120.400 -0.058 0.000 2.400 52 K HA 0.462 4.733 4.320 -0.081 0.000 0.246 52 K C -2.123 174.392 176.600 -0.141 0.000 0.995 52 K CA -2.503 53.734 56.287 -0.082 0.000 0.840 52 K CB -0.145 32.321 32.500 -0.057 0.000 1.293 52 K HN -0.468 7.748 8.250 -0.056 0.000 0.445 53 P HA -0.132 3.993 4.420 -0.492 0.000 0.287 53 P C -1.007 176.056 177.300 -0.395 0.000 1.282 53 P CA -0.555 62.250 63.100 -0.492 0.000 0.804 53 P CB 0.315 31.592 31.700 -0.704 0.000 1.323 54 Y N -1.797 118.519 120.300 0.027 0.000 2.857 54 Y HA -0.316 4.253 4.550 0.031 0.000 0.381 54 Y C -0.209 175.720 175.900 0.047 0.000 1.369 54 Y CA 0.994 59.118 58.100 0.041 0.000 1.801 54 Y CB -2.276 36.219 38.460 0.058 0.000 1.271 54 Y HN 0.033 6.915 8.280 -2.330 0.000 0.493 55 E N 4.630 124.889 120.200 0.099 0.000 2.406 55 E HA 0.039 4.436 4.350 0.078 0.000 0.200 55 E C 0.068 176.698 176.600 0.050 0.000 1.034 55 E CA -0.209 56.224 56.400 0.055 0.000 1.057 55 E CB 1.007 30.701 29.700 -0.010 0.000 1.751 55 E HN -0.192 8.204 8.360 0.059 0.000 0.525 56 E N -5.073 115.131 120.200 0.007 0.000 1.828 56 E HA 0.155 4.697 4.350 0.060 -0.156 0.253 56 E C -1.623 174.941 176.600 -0.061 0.000 1.065 56 E CA 0.551 56.951 56.400 0.001 0.000 1.718 56 E CB 2.131 31.807 29.700 -0.041 0.000 3.776 56 E HN 0.134 8.481 8.360 -0.021 0.000 0.951 57 V N -3.094 116.739 119.914 -0.134 0.000 2.963 57 V HA -0.010 4.096 4.120 -0.273 -0.149 0.306 57 V C 0.292 176.216 176.094 -0.282 0.000 1.077 57 V CA 0.257 62.377 62.300 -0.301 0.000 1.124 57 V CB 0.465 31.943 31.823 -0.574 0.000 0.987 57 V HN -0.266 7.858 8.190 -0.109 0.000 0.487 58 T N 0.999 115.353 114.554 -0.333 0.000 3.567 58 T HA 0.038 4.278 4.350 -0.183 0.000 0.314 58 T C -0.966 173.607 174.700 -0.212 0.000 0.942 58 T CA -0.469 61.504 62.100 -0.212 0.000 0.997 58 T CB 0.337 69.136 68.868 -0.114 0.000 1.205 58 T HN -0.038 7.951 8.240 -0.417 0.000 0.518 59 c N -0.776 117.603 118.600 -0.369 0.000 1.470 59 c HA -0.316 4.167 4.570 -0.145 0.000 0.220 59 c C 0.293 174.349 174.090 -0.057 0.000 0.693 59 c CA -0.024 56.207 56.329 -0.163 0.000 3.299 59 c CB -1.738 40.748 42.510 -0.040 0.000 1.904 59 c HN 0.018 7.832 8.230 -0.693 0.000 0.274 60 c N 5.744 124.355 118.600 0.019 0.000 2.336 60 c HA 0.179 4.742 4.570 -0.011 0.000 0.332 60 c C 0.167 174.274 174.090 0.027 0.000 1.375 60 c CA -1.225 55.113 56.329 0.015 0.000 1.785 60 c CB -0.500 42.022 42.510 0.020 0.000 2.407 60 c HN 0.546 8.750 8.230 0.114 0.095 0.562 61 S N 1.946 117.669 115.700 0.037 0.000 3.232 61 S HA -0.172 4.317 4.470 0.032 0.000 0.298 61 S C -0.630 173.975 174.600 0.009 0.000 1.159 61 S CA 1.629 59.846 58.200 0.028 0.000 1.240 61 S CB -1.636 61.583 63.200 0.031 0.000 1.584 61 S HN 0.256 8.493 8.310 0.039 0.097 0.558 62 T N 5.318 119.871 114.554 -0.002 0.000 3.470 62 T HA -0.056 4.293 4.350 -0.002 0.000 0.279 62 T C -1.915 172.769 174.700 -0.026 0.000 0.871 62 T CA 1.292 63.388 62.100 -0.007 0.000 0.841 62 T CB 1.594 70.461 68.868 -0.002 0.000 1.175 62 T HN 0.432 8.646 8.240 -0.005 0.024 0.765 63 D N 0.604 120.970 120.400 -0.056 0.000 2.897 63 D HA -0.373 4.175 4.640 -0.154 0.000 0.250 63 D C -2.591 173.581 176.300 -0.213 0.000 1.086 63 D CA 1.813 55.732 54.000 -0.135 0.000 0.799 63 D CB -1.412 39.324 40.800 -0.106 0.000 1.043 63 D HN -0.025 8.321 8.370 -0.040 0.000 0.427 64 K N -7.323 112.980 120.400 -0.162 0.000 3.477 64 K HA 0.154 4.401 4.320 -0.122 0.000 0.127 64 K C -1.257 175.363 176.600 0.032 0.000 0.937 64 K CA 0.226 56.497 56.287 -0.027 0.000 0.929 64 K CB -0.770 31.801 32.500 0.119 0.000 0.648 64 K HN -0.687 7.495 8.250 -0.114 0.000 0.373 65 c N -0.882 117.708 118.600 -0.017 0.000 2.688 65 c HA 0.202 4.787 4.570 0.025 0.000 0.297 65 c C -1.260 172.849 174.090 0.033 0.000 1.308 65 c CA -0.688 55.648 56.329 0.011 0.000 1.726 65 c CB -0.375 42.132 42.510 -0.006 0.000 1.982 65 c HN 0.319 8.502 8.230 -0.079 0.000 0.604 66 N N -0.546 118.192 118.700 0.065 0.000 2.690 66 N HA 0.279 5.057 4.740 0.064 0.000 0.255 66 N C -1.615 173.949 175.510 0.090 0.000 1.195 66 N CA -1.797 51.301 53.050 0.080 0.000 0.790 66 N CB 0.747 39.276 38.487 0.070 0.000 1.216 66 N HN -0.267 8.084 8.380 0.088 0.081 0.528 67 P HA -0.059 4.241 4.420 -0.200 0.000 0.217 67 P C -0.327 176.687 177.300 -0.476 0.000 1.154 67 P CA 1.438 64.410 63.100 -0.213 0.000 0.841 67 P CB 0.490 32.100 31.700 -0.150 0.000 0.790 68 H N -2.663 116.429 119.070 0.037 0.000 2.894 68 H HA 0.282 4.852 4.556 0.024 0.000 0.368 68 H C -1.786 173.562 175.328 0.033 0.000 1.181 68 H CA -2.070 53.994 56.048 0.027 0.000 1.146 68 H CB 0.964 30.736 29.762 0.018 0.000 1.839 68 H HN -0.294 8.041 8.280 0.092 0.000 0.557 69 P HA -0.197 4.271 4.420 0.080 0.000 0.213 69 P C -0.398 176.957 177.300 0.091 0.000 1.176 69 P CA 1.343 64.501 63.100 0.098 0.000 0.919 69 P CB 0.395 32.144 31.700 0.080 0.000 0.791 70 K N -3.042 117.410 120.400 0.085 0.000 2.868 70 K HA 0.064 4.421 4.320 0.063 0.000 0.304 70 K C -0.698 175.942 176.600 0.067 0.000 1.007 70 K CA -0.648 55.677 56.287 0.063 0.000 1.123 70 K CB 1.168 33.691 32.500 0.039 0.000 1.408 70 K HN -0.606 7.697 8.250 0.088 0.000 0.522 71 Q N -0.100 119.725 119.800 0.041 0.000 2.399 71 Q HA -0.015 4.358 4.340 0.054 0.000 0.307 71 Q C -1.164 174.840 176.000 0.007 0.000 0.933 71 Q CA -0.710 55.113 55.803 0.033 0.000 0.995 71 Q CB 0.178 28.927 28.738 0.019 0.000 1.191 71 Q HN -0.024 8.331 8.270 0.030 -0.066 0.426 72 R N 1.693 122.185 120.500 -0.013 0.000 2.446 72 R HA -0.085 4.211 4.340 -0.074 0.000 0.325 72 R C -1.515 174.730 176.300 -0.092 0.000 0.997 72 R CA -1.439 54.605 56.100 -0.094 0.000 1.010 72 R CB -0.232 29.935 30.300 -0.222 0.000 0.946 72 R HN -0.064 8.118 8.270 0.016 0.097 0.422 73 P HA 0.058 4.473 4.420 -0.009 0.000 0.275 73 P C -0.487 176.783 177.300 -0.050 0.000 1.228 73 P CA -0.155 62.923 63.100 -0.036 0.000 0.786 73 P CB 0.632 32.315 31.700 -0.029 0.000 0.927 74 G N 0.000 108.792 108.800 -0.013 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.943 3.960 -0.029 0.000 0.000 74 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 74 G HN 0.000 8.295 8.290 0.008 0.000 0.000