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 2l3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNAMEQLTLQ VEGMSCGHCV NAIESSVKEL NGVEQVKVQL AEGTVEVTID DATA SEQUENCE SSVVTLKDIV AVIEDQGYDV Q 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 S HA 0.000 4.469 4.470 -0.001 0.000 0.000 1 S C 0.000 174.599 174.600 -0.001 0.000 0.000 1 S CA 0.000 58.199 58.200 -0.001 0.000 0.000 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.000 2 N N 4.693 123.392 118.700 -0.001 0.000 2.197 2 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 2 N C -0.310 175.200 175.510 -0.001 0.000 1.030 2 N CA 2.142 55.192 53.050 -0.001 0.000 0.851 2 N CB 1.496 39.983 38.487 -0.000 0.000 1.003 2 N HN 0.783 9.731 8.380 -0.001 -0.568 0.430 3 A N 0.840 123.660 122.820 -0.001 0.000 2.545 3 A HA 0.359 4.678 4.320 -0.001 0.000 0.300 3 A C -2.299 175.284 177.584 -0.002 0.000 1.252 3 A CA -0.950 51.086 52.037 -0.001 0.000 0.753 3 A CB 0.966 19.965 19.000 -0.001 0.000 1.144 3 A HN 0.083 8.616 8.150 -0.001 -0.383 0.457 4 M N 3.065 122.663 119.600 -0.002 0.000 2.108 4 M HA 0.904 5.590 4.480 -0.003 -0.208 0.354 4 M C -0.382 175.916 176.300 -0.003 0.000 1.229 4 M CA -0.429 54.869 55.300 -0.003 0.000 1.081 4 M CB 1.236 33.834 32.600 -0.003 0.000 1.606 4 M HN 0.125 8.413 8.290 -0.002 0.000 0.467 5 E N 3.468 123.666 120.200 -0.004 0.000 2.179 5 E HA 0.329 4.676 4.350 -0.004 0.000 0.275 5 E C -1.219 175.378 176.600 -0.006 0.000 0.945 5 E CA -1.503 54.894 56.400 -0.004 0.000 0.792 5 E CB 2.656 32.354 29.700 -0.004 0.000 1.125 5 E HN 0.639 8.996 8.360 -0.004 0.000 0.397 6 Q N 3.201 122.998 119.800 -0.006 0.000 2.377 6 Q HA 0.312 4.804 4.340 -0.008 -0.157 0.249 6 Q C -0.141 175.854 176.000 -0.008 0.000 1.005 6 Q CA -0.303 55.496 55.803 -0.008 0.000 0.912 6 Q CB -0.043 28.691 28.738 -0.008 0.000 1.223 6 Q HN 0.430 8.697 8.270 -0.005 0.000 0.459 7 L N 6.947 128.165 121.223 -0.010 0.000 2.329 7 L HA 0.462 4.797 4.340 -0.009 0.000 0.279 7 L C -0.956 175.905 176.870 -0.014 0.000 1.014 7 L CA -0.943 53.891 54.840 -0.010 0.000 0.814 7 L CB 2.704 44.757 42.059 -0.009 0.000 1.257 7 L HN 0.864 9.088 8.230 -0.010 0.000 0.424 8 T N 5.817 120.363 114.554 -0.014 0.000 2.788 8 T HA 0.305 4.815 4.350 -0.022 -0.173 0.296 8 T C -1.005 173.684 174.700 -0.019 0.000 1.009 8 T CA -0.472 61.617 62.100 -0.018 0.000 0.949 8 T CB 0.832 69.690 68.868 -0.016 0.000 0.946 8 T HN 0.276 8.509 8.240 -0.012 0.000 0.453 9 L N 7.235 128.443 121.223 -0.025 0.000 2.275 9 L HA 0.289 4.619 4.340 -0.016 0.000 0.288 9 L C -1.000 175.853 176.870 -0.029 0.000 1.046 9 L CA -1.110 53.716 54.840 -0.024 0.000 0.805 9 L CB 1.145 43.187 42.059 -0.027 0.000 1.193 9 L HN 0.981 9.085 8.230 -0.030 0.108 0.426 10 Q N 3.828 123.616 119.800 -0.020 0.000 2.286 10 Q HA 0.403 4.872 4.340 -0.027 -0.146 0.257 10 Q C -1.104 174.884 176.000 -0.019 0.000 0.941 10 Q CA -0.546 55.245 55.803 -0.020 0.000 0.912 10 Q CB 0.804 29.535 28.738 -0.011 0.000 1.192 10 Q HN 0.590 8.852 8.270 -0.014 0.000 0.410 11 V N 3.950 123.846 119.914 -0.030 0.000 2.407 11 V HA 0.310 4.538 4.120 -0.010 -0.114 0.291 11 V C -0.896 175.199 176.094 0.002 0.000 1.018 11 V CA -1.444 60.837 62.300 -0.032 0.000 0.842 11 V CB 0.737 32.492 31.823 -0.113 0.000 0.996 11 V HN 1.032 9.081 8.190 -0.034 0.121 0.426 12 E N 6.798 127.024 120.200 0.043 0.000 2.055 12 E HA 0.207 4.582 4.350 0.041 0.000 0.274 12 E C -0.618 176.055 176.600 0.121 0.000 0.949 12 E CA -0.865 55.570 56.400 0.059 0.000 0.775 12 E CB 0.576 30.302 29.700 0.043 0.000 1.097 12 E HN 0.947 9.226 8.360 0.052 0.112 0.404 13 G N 1.921 110.804 108.800 0.138 0.000 3.272 13 G HA2 -0.111 3.917 3.960 0.113 0.000 0.219 13 G HA3 -0.111 4.038 3.960 0.315 0.000 0.219 13 G C -0.983 174.072 174.900 0.259 0.000 0.952 13 G CA 0.114 45.341 45.100 0.211 0.000 0.833 13 G HN 0.320 8.664 8.290 0.089 0.000 0.608 14 M N 1.293 120.984 119.600 0.152 0.000 2.435 14 M HA 0.112 4.682 4.480 0.151 0.000 0.344 14 M C -0.700 175.618 176.300 0.029 0.000 1.329 14 M CA 0.228 55.570 55.300 0.070 0.000 1.320 14 M CB -1.003 31.555 32.600 -0.069 0.000 1.309 14 M HN -0.077 8.268 8.290 0.091 0.000 0.451 15 S N 2.503 118.225 115.700 0.038 0.000 2.511 15 S HA 0.249 4.732 4.470 0.021 0.000 0.214 15 S C -0.126 174.489 174.600 0.024 0.000 0.997 15 S CA 0.029 58.245 58.200 0.028 0.000 0.908 15 S CB 0.842 64.065 63.200 0.038 0.000 0.803 15 S HN 0.291 8.634 8.310 0.055 0.000 0.504 16 C N 0.586 119.888 119.300 0.003 0.000 2.848 16 C HA 0.354 4.846 4.460 0.052 0.000 0.317 16 C C 1.290 176.267 174.990 -0.023 0.000 1.260 16 C CA -1.448 57.587 59.018 0.028 0.000 1.656 16 C CB 3.274 31.099 27.740 0.142 0.000 2.174 16 C HN -0.724 7.448 8.230 -0.025 0.043 0.479 17 G N 0.576 109.402 108.800 0.043 0.000 2.421 17 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.217 17 G HA3 -0.198 3.793 3.960 0.051 0.000 0.217 17 G C 0.513 175.432 174.900 0.032 0.000 1.143 17 G CA 2.170 47.287 45.100 0.029 0.000 0.784 17 G HN 0.520 8.864 8.290 0.089 0.000 0.541 18 H N -1.162 117.928 119.070 0.033 0.000 2.491 18 H HA -0.063 4.511 4.556 0.029 0.000 0.290 18 H C 1.905 177.270 175.328 0.061 0.000 1.050 18 H CA 1.741 57.812 56.048 0.038 0.000 1.309 18 H CB -0.661 29.122 29.762 0.036 0.000 1.392 18 H HN 0.215 8.653 8.280 0.264 0.000 0.554 19 C N -1.147 117.867 119.300 -0.478 0.000 2.425 19 C HA -0.196 4.157 4.460 -0.178 0.000 0.277 19 C C 1.803 176.720 174.990 -0.122 0.000 1.280 19 C CA 3.869 62.737 59.018 -0.250 0.000 1.744 19 C CB -1.387 26.265 27.740 -0.147 0.000 1.989 19 C HN -0.505 7.270 8.230 -0.519 0.144 0.491 20 V N 1.103 120.953 119.914 -0.107 0.000 2.219 20 V HA -0.529 3.519 4.120 -0.121 0.000 0.248 20 V C 1.893 177.955 176.094 -0.053 0.000 1.053 20 V CA 4.993 67.243 62.300 -0.085 0.000 1.009 20 V CB -0.338 31.456 31.823 -0.049 0.000 0.636 20 V HN -0.404 7.616 8.190 -0.104 0.108 0.445 21 N N -1.763 116.931 118.700 -0.010 0.000 2.120 21 N HA -0.366 4.608 4.740 0.002 -0.234 0.188 21 N C 1.792 177.317 175.510 0.024 0.000 1.024 21 N CA 3.094 56.152 53.050 0.013 0.000 0.852 21 N CB 0.017 38.528 38.487 0.040 0.000 1.003 21 N HN -0.644 7.736 8.380 0.001 0.000 0.424 22 A N 0.038 122.886 122.820 0.048 0.000 1.851 22 A HA -0.278 4.097 4.320 0.091 0.000 0.216 22 A C 2.324 179.950 177.584 0.070 0.000 1.195 22 A CA 3.009 55.100 52.037 0.091 0.000 0.622 22 A CB -0.650 18.448 19.000 0.163 0.000 0.831 22 A HN -0.227 7.937 8.150 0.042 0.011 0.444 23 I N -0.631 119.938 120.570 -0.001 0.000 2.315 23 I HA -0.444 3.744 4.170 0.030 0.000 0.248 23 I C 1.035 177.108 176.117 -0.073 0.000 1.117 23 I CA 2.877 64.119 61.300 -0.097 0.000 1.404 23 I CB 0.196 37.906 38.000 -0.483 0.000 1.071 23 I HN 0.342 8.421 8.210 -0.042 0.107 0.419 24 E N -0.244 119.915 120.200 -0.068 0.000 2.077 24 E HA -0.404 3.911 4.350 -0.059 0.000 0.193 24 E C 2.365 178.953 176.600 -0.019 0.000 0.989 24 E CA 3.423 59.795 56.400 -0.047 0.000 0.800 24 E CB -0.760 28.916 29.700 -0.040 0.000 0.746 24 E HN 0.204 8.520 8.360 -0.074 0.000 0.452 25 S N 1.583 117.282 115.700 -0.002 0.000 2.406 25 S HA -0.204 4.269 4.470 0.005 0.000 0.228 25 S C 2.261 176.872 174.600 0.017 0.000 1.020 25 S CA 3.532 61.738 58.200 0.010 0.000 0.965 25 S CB -0.318 62.894 63.200 0.020 0.000 0.798 25 S HN -0.220 8.091 8.310 0.001 0.000 0.488 26 S N 3.098 118.815 115.700 0.027 0.000 2.387 26 S HA -0.269 4.226 4.470 0.042 0.000 0.230 26 S C 1.047 175.661 174.600 0.023 0.000 1.035 26 S CA 3.582 61.806 58.200 0.040 0.000 1.014 26 S CB -0.066 63.179 63.200 0.076 0.000 0.836 26 S HN -0.182 8.062 8.310 0.029 0.083 0.466 27 V N -0.715 119.202 119.914 0.006 0.000 2.379 27 V HA -0.212 3.911 4.120 0.005 0.000 0.243 27 V C 1.890 177.985 176.094 0.000 0.000 1.035 27 V CA 2.939 65.239 62.300 -0.000 0.000 1.035 27 V CB 0.082 31.896 31.823 -0.015 0.000 0.673 27 V HN -0.379 7.806 8.190 -0.003 0.004 0.457 28 K N 0.017 120.416 120.400 -0.002 0.000 2.063 28 K HA -0.287 4.031 4.320 -0.003 0.000 0.208 28 K C 1.705 178.307 176.600 0.003 0.000 1.048 28 K CA 2.402 58.688 56.287 -0.001 0.000 0.928 28 K CB -0.431 32.068 32.500 -0.002 0.000 0.713 28 K HN 0.019 8.101 8.250 -0.005 0.165 0.442 29 E N -3.710 116.494 120.200 0.007 0.000 2.265 29 E HA -0.239 4.116 4.350 0.008 0.000 0.196 29 E C 0.742 177.347 176.600 0.008 0.000 0.996 29 E CA 0.933 57.339 56.400 0.009 0.000 0.832 29 E CB 0.238 29.946 29.700 0.014 0.000 0.756 29 E HN 0.019 8.258 8.360 0.009 0.126 0.491 30 L N -0.234 120.994 121.223 0.008 0.000 2.477 30 L HA -0.113 4.232 4.340 0.008 0.000 0.272 30 L C -0.456 176.417 176.870 0.005 0.000 1.157 30 L CA -0.321 54.523 54.840 0.007 0.000 0.889 30 L CB -0.412 41.652 42.059 0.007 0.000 1.158 30 L HN -0.708 7.378 8.230 0.008 0.148 0.473 31 N N 5.205 123.908 118.700 0.005 0.000 2.447 31 N HA -0.268 4.474 4.740 0.003 0.000 0.263 31 N C 0.138 175.649 175.510 0.002 0.000 1.226 31 N CA 2.098 55.150 53.050 0.003 0.000 0.906 31 N CB 0.538 39.027 38.487 0.003 0.000 1.060 31 N HN 0.317 8.700 8.380 0.005 0.000 0.468 32 G N 2.074 110.875 108.800 0.001 0.000 2.316 32 G HA2 -0.285 3.675 3.960 0.000 0.000 0.203 32 G HA3 -0.285 3.675 3.960 0.001 0.000 0.203 32 G C -1.303 173.596 174.900 -0.001 0.000 0.999 32 G CA -0.403 44.697 45.100 0.001 0.000 0.649 32 G HN -0.009 8.281 8.290 0.001 0.000 0.489 33 V N 2.631 122.545 119.914 -0.001 0.000 2.530 33 V HA -0.277 3.842 4.120 -0.003 0.000 0.282 33 V C -1.191 174.901 176.094 -0.003 0.000 1.048 33 V CA 1.160 63.458 62.300 -0.002 0.000 0.997 33 V CB 0.163 31.984 31.823 -0.003 0.000 0.987 33 V HN -0.624 7.494 8.190 0.000 0.072 0.477 34 E N 8.248 128.446 120.200 -0.004 0.000 2.052 34 E HA 0.045 4.393 4.350 -0.003 0.000 0.192 34 E C -0.483 176.113 176.600 -0.005 0.000 0.958 34 E CA 0.816 57.213 56.400 -0.004 0.000 0.835 34 E CB 1.840 31.538 29.700 -0.004 0.000 0.811 34 E HN 0.651 9.008 8.360 -0.005 0.000 0.462 35 Q N -3.121 116.674 119.800 -0.008 0.000 2.389 35 Q HA 0.369 4.704 4.340 -0.009 0.000 0.277 35 Q C -2.075 173.917 176.000 -0.013 0.000 1.082 35 Q CA -1.439 54.359 55.803 -0.009 0.000 0.810 35 Q CB 4.411 33.143 28.738 -0.009 0.000 1.374 35 Q HN -0.618 7.647 8.270 -0.008 0.000 0.422 36 V N -2.794 117.110 119.914 -0.016 0.000 2.588 36 V HA 0.600 4.823 4.120 -0.023 -0.117 0.304 36 V C -1.186 174.893 176.094 -0.026 0.000 1.042 36 V CA -2.827 59.459 62.300 -0.023 0.000 0.877 36 V CB 2.475 34.282 31.823 -0.027 0.000 0.996 36 V HN 0.161 8.342 8.190 -0.015 0.000 0.425 37 K N 7.628 128.011 120.400 -0.029 0.000 2.419 37 K HA 0.265 4.569 4.320 -0.028 0.000 0.244 37 K C -1.704 174.871 176.600 -0.042 0.000 1.045 37 K CA -1.335 54.934 56.287 -0.031 0.000 1.004 37 K CB 0.651 33.136 32.500 -0.025 0.000 1.376 37 K HN 0.777 8.887 8.250 -0.030 0.122 0.460 38 V N 6.417 126.301 119.914 -0.050 0.000 2.389 38 V HA -0.006 4.068 4.120 -0.077 0.000 0.264 38 V C -0.882 175.176 176.094 -0.059 0.000 1.049 38 V CA -0.895 61.364 62.300 -0.069 0.000 0.932 38 V CB 0.833 32.603 31.823 -0.090 0.000 1.011 38 V HN 0.603 8.767 8.190 -0.044 0.000 0.475 39 Q N 9.503 129.268 119.800 -0.057 0.000 2.509 39 Q HA 0.248 4.565 4.340 -0.038 0.000 0.230 39 Q C -0.346 175.624 176.000 -0.050 0.000 1.089 39 Q CA -1.612 54.164 55.803 -0.045 0.000 0.901 39 Q CB -0.208 28.509 28.738 -0.035 0.000 1.208 39 Q HN 0.810 8.940 8.270 -0.063 0.103 0.529 40 L N 6.034 127.228 121.223 -0.048 0.000 2.012 40 L HA -0.336 3.964 4.340 -0.066 0.000 0.210 40 L C 1.160 178.010 176.870 -0.033 0.000 1.073 40 L CA 3.197 58.008 54.840 -0.048 0.000 0.748 40 L CB -0.100 41.936 42.059 -0.039 0.000 0.891 40 L HN 0.263 8.468 8.230 -0.043 0.000 0.431 41 A N -4.967 117.839 122.820 -0.024 0.000 2.066 41 A HA -0.163 4.150 4.320 -0.013 0.000 0.218 41 A C 0.997 178.571 177.584 -0.017 0.000 1.157 41 A CA 1.737 53.764 52.037 -0.016 0.000 0.670 41 A CB -0.446 18.547 19.000 -0.012 0.000 0.804 41 A HN 0.156 8.291 8.150 -0.024 0.000 0.453 42 E N -2.507 117.680 120.200 -0.022 0.000 2.276 42 E HA 0.003 4.344 4.350 -0.015 0.000 0.193 42 E C 1.062 177.648 176.600 -0.023 0.000 0.983 42 E CA -0.577 55.811 56.400 -0.020 0.000 0.861 42 E CB 0.284 29.972 29.700 -0.021 0.000 0.817 42 E HN -0.553 7.642 8.360 -0.026 0.148 0.485 43 G N 1.605 110.386 108.800 -0.032 0.000 2.149 43 G HA2 -0.391 3.542 3.960 -0.045 0.000 0.235 43 G HA3 -0.391 3.555 3.960 -0.024 0.000 0.235 43 G C -1.419 173.455 174.900 -0.042 0.000 1.018 43 G CA 0.455 45.534 45.100 -0.036 0.000 0.728 43 G HN 0.137 8.405 8.290 -0.037 0.000 0.508 44 T N -4.457 110.069 114.554 -0.048 0.000 2.909 44 T HA 1.015 5.524 4.350 -0.049 -0.188 0.299 44 T C -1.774 172.890 174.700 -0.060 0.000 1.073 44 T CA -2.610 59.461 62.100 -0.048 0.000 0.999 44 T CB 3.625 72.473 68.868 -0.033 0.000 1.098 44 T HN -0.621 7.566 8.240 -0.047 0.025 0.477 45 V N 2.247 122.124 119.914 -0.062 0.000 2.376 45 V HA 0.559 4.865 4.120 -0.063 -0.224 0.287 45 V C -1.597 174.470 176.094 -0.045 0.000 1.015 45 V CA -1.676 60.585 62.300 -0.064 0.000 0.834 45 V CB 1.715 33.485 31.823 -0.089 0.000 1.001 45 V HN 1.179 9.218 8.190 -0.057 0.117 0.428 46 E N 9.353 129.531 120.200 -0.037 0.000 2.044 46 E HA 0.462 4.967 4.350 -0.025 -0.170 0.282 46 E C -1.356 175.229 176.600 -0.025 0.000 1.031 46 E CA -1.349 55.035 56.400 -0.027 0.000 0.824 46 E CB 1.237 30.923 29.700 -0.022 0.000 1.076 46 E HN 0.855 9.097 8.360 -0.039 0.094 0.395 47 V N 8.791 128.692 119.914 -0.022 0.000 2.495 47 V HA 0.558 4.831 4.120 -0.020 -0.164 0.298 47 V C -0.961 175.125 176.094 -0.014 0.000 1.031 47 V CA -1.950 60.339 62.300 -0.019 0.000 0.871 47 V CB 3.027 34.839 31.823 -0.020 0.000 0.988 47 V HN 1.291 9.360 8.190 -0.021 0.108 0.432 48 T N 9.374 123.922 114.554 -0.012 0.000 2.738 48 T HA 0.449 4.985 4.350 -0.008 -0.190 0.298 48 T C -0.595 174.101 174.700 -0.007 0.000 0.962 48 T CA 0.296 62.391 62.100 -0.009 0.000 0.972 48 T CB -0.317 68.546 68.868 -0.008 0.000 0.928 48 T HN 0.768 9.001 8.240 -0.012 0.000 0.474 49 I N 1.899 122.465 120.570 -0.006 0.000 2.603 49 I HA 0.578 4.746 4.170 -0.004 0.000 0.300 49 I C -2.486 173.629 176.117 -0.003 0.000 1.017 49 I CA -2.861 58.436 61.300 -0.004 0.000 1.098 49 I CB 3.470 41.468 38.000 -0.004 0.000 1.279 49 I HN 0.737 8.944 8.210 -0.006 0.000 0.437 50 D N 3.880 124.278 120.400 -0.002 0.000 2.393 50 D HA 0.328 5.172 4.640 -0.002 -0.205 0.232 50 D C 0.375 176.674 176.300 -0.001 0.000 1.192 50 D CA -1.063 52.936 54.000 -0.002 0.000 0.882 50 D CB 0.377 41.176 40.800 -0.001 0.000 1.038 50 D HN 0.540 8.801 8.370 -0.002 0.108 0.499 51 S N 7.205 122.904 115.700 -0.001 0.000 2.607 51 S HA 0.173 4.910 4.470 -0.000 -0.267 0.224 51 S C 0.812 175.412 174.600 -0.000 0.000 0.969 51 S CA 0.653 58.853 58.200 -0.001 0.000 0.927 51 S CB -0.129 63.070 63.200 -0.001 0.000 0.772 51 S HN 0.291 8.600 8.310 -0.001 0.000 0.533 52 S N -0.336 115.364 115.700 -0.000 0.000 2.575 52 S HA 0.047 4.518 4.470 0.000 0.000 0.215 52 S C -0.255 174.345 174.600 0.000 0.000 0.966 52 S CA 1.079 59.279 58.200 0.000 0.000 0.911 52 S CB 0.417 63.617 63.200 -0.000 0.000 0.780 52 S HN -0.267 8.246 8.310 -0.000 -0.203 0.514 53 V N -0.942 118.972 119.914 0.001 0.000 3.442 53 V HA 0.164 4.284 4.120 0.001 0.000 0.205 53 V C -0.415 175.680 176.094 0.002 0.000 1.320 53 V CA 0.729 63.029 62.300 0.001 0.000 1.306 53 V CB 1.904 33.728 31.823 0.001 0.000 1.267 53 V HN -0.371 7.632 8.190 0.000 0.188 0.538 54 V N 0.605 120.519 119.914 0.001 0.000 2.612 54 V HA 0.259 4.380 4.120 0.003 0.000 0.301 54 V C -1.779 174.316 176.094 0.002 0.000 1.046 54 V CA -2.315 59.987 62.300 0.002 0.000 0.946 54 V CB 2.296 34.120 31.823 0.002 0.000 1.003 54 V HN -0.108 8.082 8.190 0.001 0.000 0.459 55 T N 2.155 116.711 114.554 0.003 0.000 2.912 55 T HA 0.252 4.603 4.350 0.002 0.000 0.280 55 T C 1.322 176.023 174.700 0.002 0.000 0.989 55 T CA -1.913 60.189 62.100 0.002 0.000 0.995 55 T CB 2.405 71.275 68.868 0.003 0.000 1.077 55 T HN -0.409 7.833 8.240 0.003 0.000 0.531 56 L N -0.905 120.319 121.223 0.002 0.000 2.109 56 L HA -0.197 4.143 4.340 0.001 0.000 0.207 56 L C 2.155 179.028 176.870 0.004 0.000 1.086 56 L CA 4.083 58.924 54.840 0.002 0.000 0.760 56 L CB -0.531 41.529 42.059 0.001 0.000 0.910 56 L HN 0.436 8.667 8.230 0.002 0.000 0.437 57 K N -0.389 120.014 120.400 0.005 0.000 2.057 57 K HA -0.324 4.001 4.320 0.008 0.000 0.207 57 K C 2.413 179.019 176.600 0.009 0.000 1.049 57 K CA 3.099 59.390 56.287 0.007 0.000 0.931 57 K CB -0.989 31.515 32.500 0.006 0.000 0.714 57 K HN 0.038 8.290 8.250 0.004 0.000 0.440 58 D N -0.120 120.284 120.400 0.008 0.000 2.116 58 D HA -0.309 4.337 4.640 0.010 0.000 0.193 58 D C 2.482 178.789 176.300 0.012 0.000 0.998 58 D CA 4.206 58.212 54.000 0.010 0.000 0.836 58 D CB -0.200 40.605 40.800 0.008 0.000 0.951 58 D HN -0.138 8.236 8.370 0.006 0.000 0.449 59 I N -1.191 119.385 120.570 0.010 0.000 2.099 59 I HA -0.481 3.695 4.170 0.010 0.000 0.239 59 I C 1.819 177.946 176.117 0.017 0.000 1.066 59 I CA 2.813 64.118 61.300 0.010 0.000 1.324 59 I CB -1.163 36.839 38.000 0.003 0.000 1.037 59 I HN -0.796 7.418 8.210 0.007 0.000 0.401 60 V N 0.312 120.235 119.914 0.016 0.000 2.295 60 V HA -0.527 3.608 4.120 0.025 0.000 0.246 60 V C 2.070 178.182 176.094 0.031 0.000 1.049 60 V CA 4.115 66.428 62.300 0.022 0.000 1.024 60 V CB -1.345 30.488 31.823 0.017 0.000 0.648 60 V HN -0.272 7.925 8.190 0.011 0.000 0.447 61 A N 0.019 122.854 122.820 0.024 0.000 1.883 61 A HA -0.331 4.003 4.320 0.023 0.000 0.217 61 A C 2.442 180.044 177.584 0.031 0.000 1.186 61 A CA 3.237 55.288 52.037 0.024 0.000 0.624 61 A CB -0.528 18.482 19.000 0.017 0.000 0.822 61 A HN 0.565 8.614 8.150 0.019 0.113 0.444 62 V N -1.210 118.724 119.914 0.034 0.000 2.358 62 V HA -0.467 3.674 4.120 0.035 0.000 0.246 62 V C 1.957 178.094 176.094 0.072 0.000 1.047 62 V CA 4.871 67.197 62.300 0.042 0.000 1.035 62 V CB -0.171 31.674 31.823 0.036 0.000 0.658 62 V HN -0.492 7.715 8.190 0.028 0.000 0.452 63 I N -0.482 120.139 120.570 0.085 0.000 2.163 63 I HA -0.626 3.665 4.170 0.201 0.000 0.243 63 I C 2.368 178.614 176.117 0.214 0.000 1.085 63 I CA 4.212 65.608 61.300 0.159 0.000 1.347 63 I CB -0.302 37.756 38.000 0.096 0.000 1.044 63 I HN -0.356 7.890 8.210 0.060 0.000 0.408 64 E N -1.286 118.985 120.200 0.118 0.000 2.150 64 E HA -0.229 4.442 4.350 0.112 -0.254 0.193 64 E C 2.949 179.561 176.600 0.021 0.000 0.985 64 E CA 2.197 58.644 56.400 0.078 0.000 0.814 64 E CB -0.273 29.456 29.700 0.048 0.000 0.752 64 E HN 0.045 8.456 8.360 0.086 0.000 0.466 65 D N 0.218 120.632 120.400 0.024 0.000 2.178 65 D HA -0.216 4.417 4.640 -0.012 0.000 0.201 65 D C 1.548 177.829 176.300 -0.031 0.000 0.980 65 D CA 2.447 56.446 54.000 -0.002 0.000 0.842 65 D CB 0.081 40.888 40.800 0.011 0.000 0.948 65 D HN -0.355 7.947 8.370 0.042 0.093 0.472 66 Q N -3.936 115.854 119.800 -0.017 0.000 2.488 66 Q HA -0.056 4.251 4.340 -0.055 0.000 0.211 66 Q C 0.659 176.433 176.000 -0.376 0.000 0.967 66 Q CA -0.047 55.707 55.803 -0.082 0.000 0.926 66 Q CB 0.592 29.395 28.738 0.110 0.000 0.992 66 Q HN -0.505 7.667 8.270 0.048 0.126 0.506 67 G N -2.276 106.304 108.800 -0.366 0.000 2.237 67 G HA2 -0.291 3.526 3.960 -0.239 0.000 0.153 67 G HA3 -0.291 3.378 3.960 -0.485 0.000 0.153 67 G C -1.830 172.700 174.900 -0.617 0.000 1.039 67 G CA -0.129 44.701 45.100 -0.450 0.000 0.719 67 G HN -0.213 7.761 8.290 -0.180 0.208 0.491 68 Y N -2.866 117.429 120.300 -0.008 0.000 2.499 68 Y HA 0.356 4.992 4.550 -0.014 -0.094 0.347 68 Y C -1.941 173.953 175.900 -0.009 0.000 0.987 68 Y CA -1.886 56.207 58.100 -0.013 0.000 1.044 68 Y CB 2.933 41.382 38.460 -0.018 0.000 1.245 68 Y HN -1.010 7.218 8.280 -0.086 0.000 0.461 69 D N 2.007 122.499 120.400 0.152 0.000 2.392 69 D HA 0.305 4.987 4.640 0.069 0.000 0.228 69 D C -1.285 175.058 176.300 0.070 0.000 1.074 69 D CA -1.252 52.797 54.000 0.082 0.000 0.838 69 D CB 1.957 42.788 40.800 0.051 0.000 1.067 69 D HN 0.810 9.172 8.370 0.173 0.112 0.511 70 V N 0.380 120.327 119.914 0.055 0.000 2.680 70 V HA 1.030 5.373 4.120 0.024 -0.210 0.309 70 V C -1.127 174.979 176.094 0.020 0.000 1.052 70 V CA -3.510 58.808 62.300 0.031 0.000 0.908 70 V CB 3.025 34.863 31.823 0.026 0.000 1.001 70 V HN -0.456 7.941 8.190 0.055 -0.174 0.431 71 Q N 0.000 119.806 119.800 0.010 0.000 0.000 71 Q HA 0.000 4.346 4.340 0.009 0.000 0.000 71 Q CA 0.000 55.807 55.803 0.007 0.000 0.000 71 Q CB 0.000 28.741 28.738 0.005 0.000 0.000 71 Q HN 0.000 8.274 8.270 0.006 0.000 0.000