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 2jy6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.448 4.480 -0.054 0.000 0.000 1 M C 0.000 176.243 176.300 -0.095 0.000 0.000 1 M CA 0.000 55.263 55.300 -0.061 0.000 0.000 1 M CB 0.000 32.568 32.600 -0.054 0.000 0.000 2 Q N 0.444 120.166 119.800 -0.130 0.000 2.227 2 Q HA 0.732 4.957 4.340 -0.192 0.000 0.245 2 Q C 0.187 175.986 176.000 -0.335 0.000 0.926 2 Q CA -0.653 55.016 55.803 -0.223 0.000 0.895 2 Q CB 1.698 30.291 28.738 -0.241 0.000 1.230 2 Q HN 0.198 8.403 8.270 -0.109 0.000 0.450 3 I N -6.522 113.773 120.570 -0.458 0.000 3.195 3 I HA 0.394 4.240 4.170 -0.540 0.000 0.313 3 I C -2.186 173.535 176.117 -0.660 0.000 1.237 3 I CA -0.894 60.111 61.300 -0.492 0.000 0.963 3 I CB 4.170 42.062 38.000 -0.180 0.000 1.278 3 I HN -0.290 7.673 8.210 -0.412 0.000 0.460 4 F N -1.259 118.693 119.950 0.004 0.000 2.507 4 F HA 0.476 4.989 4.527 -0.024 0.000 0.325 4 F C -1.188 174.582 175.800 -0.049 0.000 1.116 4 F CA -1.746 56.239 58.000 -0.026 0.000 0.930 4 F CB 3.279 42.256 39.000 -0.039 0.000 1.146 4 F HN 0.511 8.769 8.300 -0.070 0.000 0.447 5 V N 2.963 122.939 119.914 0.103 0.000 2.357 5 V HA 0.609 4.963 4.120 -0.013 -0.242 0.281 5 V C -1.486 174.591 176.094 -0.029 0.000 1.015 5 V CA -1.113 61.195 62.300 0.013 0.000 0.827 5 V CB 2.009 33.842 31.823 0.016 0.000 1.018 5 V HN 0.733 9.000 8.190 0.127 0.000 0.432 6 K N 8.956 129.268 120.400 -0.148 0.000 2.240 6 K HA 1.058 5.669 4.320 -0.048 -0.319 0.271 6 K C 0.147 176.728 176.600 -0.031 0.000 1.018 6 K CA -2.138 54.072 56.287 -0.128 0.000 0.874 6 K CB 2.927 35.286 32.500 -0.235 0.000 1.098 6 K HN 0.894 8.980 8.250 -0.272 0.000 0.458 7 T N 3.659 118.229 114.554 0.028 0.000 2.766 7 T HA 0.268 4.785 4.350 0.066 -0.127 0.295 7 T C 1.701 176.459 174.700 0.098 0.000 1.024 7 T CA -0.533 61.603 62.100 0.060 0.000 1.018 7 T CB 1.173 70.063 68.868 0.037 0.000 1.002 7 T HN 0.622 8.767 8.240 0.016 0.105 0.532 8 L N 1.164 122.434 121.223 0.078 0.000 2.265 8 L HA -0.112 4.274 4.340 0.076 0.000 0.215 8 L C 1.122 178.016 176.870 0.040 0.000 1.117 8 L CA 2.345 57.221 54.840 0.059 0.000 0.782 8 L CB -0.063 42.014 42.059 0.031 0.000 0.914 8 L HN 0.340 8.608 8.230 0.063 0.000 0.441 9 T N -3.011 111.564 114.554 0.034 0.000 3.023 9 T HA -0.130 4.230 4.350 0.017 0.000 0.266 9 T C 0.311 175.026 174.700 0.024 0.000 1.093 9 T CA 0.927 63.040 62.100 0.023 0.000 1.129 9 T CB 0.230 69.109 68.868 0.018 0.000 0.899 9 T HN -0.013 8.215 8.240 0.037 0.033 0.491 10 G N 0.890 109.712 108.800 0.036 0.000 2.154 10 G HA2 -0.349 3.640 3.960 0.049 0.000 0.186 10 G HA3 -0.349 3.625 3.960 0.023 0.000 0.186 10 G C -1.615 173.297 174.900 0.020 0.000 1.000 10 G CA -0.518 44.601 45.100 0.032 0.000 0.664 10 G HN -0.429 7.719 8.290 0.047 0.170 0.513 11 K N 0.854 121.266 120.400 0.020 0.000 2.218 11 K HA 0.158 4.484 4.320 0.010 0.000 0.276 11 K C -1.293 175.312 176.600 0.009 0.000 1.022 11 K CA -0.608 55.687 56.287 0.013 0.000 0.946 11 K CB 1.262 33.771 32.500 0.015 0.000 1.000 11 K HN -0.264 8.002 8.250 0.026 0.000 0.468 12 T N 6.435 120.995 114.554 0.010 0.000 2.874 12 T HA 0.207 4.697 4.350 0.009 -0.135 0.321 12 T C -0.745 173.979 174.700 0.040 0.000 1.075 12 T CA -0.227 61.884 62.100 0.018 0.000 0.966 12 T CB -0.378 68.495 68.868 0.009 0.000 1.001 12 T HN 0.183 8.429 8.240 0.011 0.000 0.476 13 I N 8.089 128.685 120.570 0.042 0.000 2.315 13 I HA 0.184 4.376 4.170 0.036 0.000 0.291 13 I C -0.908 175.242 176.117 0.056 0.000 1.006 13 I CA -0.607 60.717 61.300 0.040 0.000 1.265 13 I CB 0.502 38.515 38.000 0.022 0.000 1.387 13 I HN 1.129 9.247 8.210 0.032 0.112 0.475 14 T N 9.743 124.329 114.554 0.054 0.000 2.771 14 T HA 0.275 4.646 4.350 0.035 0.000 0.291 14 T C -0.729 173.962 174.700 -0.015 0.000 0.954 14 T CA 0.502 62.622 62.100 0.034 0.000 1.045 14 T CB 0.666 69.569 68.868 0.059 0.000 0.917 14 T HN 0.416 8.685 8.240 0.048 0.000 0.484 15 L N 5.106 126.294 121.223 -0.058 0.000 2.301 15 L HA 0.553 4.870 4.340 -0.038 0.000 0.249 15 L C -2.047 174.772 176.870 -0.085 0.000 1.069 15 L CA -1.013 53.794 54.840 -0.055 0.000 0.865 15 L CB 4.103 46.139 42.059 -0.038 0.000 1.467 15 L HN -0.178 7.994 8.230 -0.097 0.000 0.419 16 E N -0.243 119.919 120.200 -0.063 0.000 2.222 16 E HA 0.786 5.226 4.350 -0.090 -0.144 0.267 16 E C -0.883 175.685 176.600 -0.053 0.000 0.884 16 E CA -1.638 54.722 56.400 -0.066 0.000 0.764 16 E CB 2.367 32.037 29.700 -0.050 0.000 1.169 16 E HN 0.068 8.401 8.360 -0.046 0.000 0.413 17 V N -1.291 118.588 119.914 -0.058 0.000 3.188 17 V HA 0.784 4.980 4.120 -0.036 -0.097 0.305 17 V C -1.718 174.351 176.094 -0.042 0.000 1.232 17 V CA -2.902 59.371 62.300 -0.045 0.000 1.043 17 V CB 4.267 36.063 31.823 -0.046 0.000 1.068 17 V HN 0.815 8.964 8.190 -0.068 0.000 0.439 18 E N 0.442 120.622 120.200 -0.033 0.000 2.221 18 E HA 0.542 4.873 4.350 -0.032 0.000 0.268 18 E C -1.466 175.116 176.600 -0.029 0.000 0.933 18 E CA -3.833 52.550 56.400 -0.030 0.000 0.809 18 E CB 1.276 30.962 29.700 -0.023 0.000 1.190 18 E HN 0.240 8.964 8.360 -0.030 -0.382 0.406 19 P HA -0.064 4.337 4.420 -0.033 0.000 0.226 19 P C -0.900 176.386 177.300 -0.024 0.000 1.146 19 P CA 1.532 64.616 63.100 -0.028 0.000 0.773 19 P CB 0.370 32.056 31.700 -0.024 0.000 0.772 20 S N -4.976 110.712 115.700 -0.020 0.000 2.572 20 S HA 0.027 4.487 4.470 -0.017 0.000 0.228 20 S C -0.624 173.967 174.600 -0.015 0.000 0.963 20 S CA -0.317 57.873 58.200 -0.017 0.000 0.939 20 S CB 0.156 63.347 63.200 -0.015 0.000 0.804 20 S HN -0.415 7.806 8.310 -0.021 0.076 0.480 21 D N 2.362 122.753 120.400 -0.016 0.000 2.344 21 D HA 0.158 4.791 4.640 -0.011 0.000 0.244 21 D C -0.753 175.543 176.300 -0.006 0.000 1.134 21 D CA 0.418 54.410 54.000 -0.013 0.000 0.930 21 D CB 1.905 42.694 40.800 -0.018 0.000 1.175 21 D HN -0.095 8.083 8.370 -0.020 0.180 0.437 22 T N -3.375 111.179 114.554 -0.001 0.000 2.952 22 T HA 0.234 4.593 4.350 0.014 0.000 0.286 22 T C 1.192 175.899 174.700 0.013 0.000 1.024 22 T CA -1.725 60.381 62.100 0.009 0.000 1.029 22 T CB 3.200 72.073 68.868 0.009 0.000 1.094 22 T HN -0.193 8.045 8.240 -0.003 0.000 0.515 23 I N 1.513 122.100 120.570 0.027 0.000 2.208 23 I HA -0.445 3.733 4.170 0.014 0.000 0.245 23 I C 1.552 177.678 176.117 0.015 0.000 1.097 23 I CA 2.852 64.167 61.300 0.024 0.000 1.363 23 I CB -1.421 36.605 38.000 0.043 0.000 1.051 23 I HN 0.197 8.431 8.210 0.040 0.000 0.413 24 E N -0.180 120.030 120.200 0.017 0.000 2.077 24 E HA -0.430 3.928 4.350 0.012 0.000 0.193 24 E C 1.931 178.534 176.600 0.007 0.000 0.989 24 E CA 3.196 59.603 56.400 0.012 0.000 0.800 24 E CB -0.354 29.354 29.700 0.012 0.000 0.746 24 E HN -0.007 8.366 8.360 0.021 0.000 0.452 25 N N -0.623 118.080 118.700 0.004 0.000 2.104 25 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 25 N C 2.502 178.010 175.510 -0.002 0.000 1.024 25 N CA 2.912 55.962 53.050 -0.000 0.000 0.853 25 N CB -0.232 38.254 38.487 -0.003 0.000 1.008 25 N HN -0.734 7.572 8.380 0.006 0.078 0.424 26 V N 0.234 120.147 119.914 -0.002 0.000 2.358 26 V HA -0.523 3.592 4.120 -0.009 0.000 0.246 26 V C 1.482 177.575 176.094 -0.001 0.000 1.047 26 V CA 4.632 66.929 62.300 -0.005 0.000 1.035 26 V CB -0.295 31.525 31.823 -0.006 0.000 0.658 26 V HN -0.214 7.969 8.190 -0.000 0.007 0.452 27 K N 0.046 120.448 120.400 0.003 0.000 2.113 27 K HA -0.360 4.113 4.320 0.007 -0.149 0.208 27 K C 2.478 179.080 176.600 0.004 0.000 1.047 27 K CA 3.567 59.857 56.287 0.006 0.000 0.928 27 K CB -0.322 32.183 32.500 0.008 0.000 0.716 27 K HN -0.349 7.903 8.250 0.004 0.000 0.446 28 A N -0.994 121.827 122.820 0.002 0.000 1.902 28 A HA -0.205 4.117 4.320 0.003 0.000 0.217 28 A C 2.011 179.595 177.584 -0.000 0.000 1.181 28 A CA 2.992 55.030 52.037 0.001 0.000 0.623 28 A CB -0.592 18.409 19.000 0.001 0.000 0.818 28 A HN -0.263 7.877 8.150 0.002 0.012 0.443 29 K N -1.055 119.343 120.400 -0.002 0.000 2.032 29 K HA -0.363 3.954 4.320 -0.005 0.000 0.209 29 K C 2.501 179.100 176.600 -0.002 0.000 1.048 29 K CA 3.283 59.567 56.287 -0.004 0.000 0.927 29 K CB -0.135 32.360 32.500 -0.009 0.000 0.712 29 K HN -0.790 7.386 8.250 -0.003 0.073 0.441 30 I N -0.526 120.044 120.570 -0.000 0.000 2.226 30 I HA -0.538 3.634 4.170 0.002 0.000 0.245 30 I C 1.327 177.446 176.117 0.004 0.000 1.100 30 I CA 4.430 65.732 61.300 0.003 0.000 1.374 30 I CB -0.409 37.595 38.000 0.006 0.000 1.057 30 I HN 0.114 8.324 8.210 -0.000 0.000 0.413 31 Q N 1.072 120.874 119.800 0.004 0.000 2.124 31 Q HA -0.447 3.999 4.340 0.005 -0.103 0.202 31 Q C 1.851 177.853 176.000 0.003 0.000 0.977 31 Q CA 3.368 59.174 55.803 0.004 0.000 0.850 31 Q CB -0.260 28.481 28.738 0.004 0.000 0.901 31 Q HN 0.071 8.266 8.270 0.004 0.076 0.429 32 D N -1.562 118.839 120.400 0.002 0.000 2.097 32 D HA -0.229 4.412 4.640 0.001 0.000 0.197 32 D C 2.026 178.327 176.300 0.002 0.000 0.984 32 D CA 2.744 56.745 54.000 0.001 0.000 0.826 32 D CB 0.202 41.002 40.800 -0.000 0.000 0.973 32 D HN -0.380 7.892 8.370 0.001 0.099 0.460 33 K N -1.208 119.193 120.400 0.002 0.000 1.984 33 K HA -0.213 4.108 4.320 0.002 0.000 0.209 33 K C 1.997 178.600 176.600 0.005 0.000 1.046 33 K CA 2.362 58.651 56.287 0.003 0.000 0.934 33 K CB 0.531 33.033 32.500 0.003 0.000 0.717 33 K HN -0.482 7.769 8.250 0.001 0.000 0.438 34 E N -3.475 116.728 120.200 0.005 0.000 2.022 34 E HA -0.021 4.333 4.350 0.007 0.000 0.193 34 E C 1.185 177.788 176.600 0.006 0.000 0.969 34 E CA 0.825 57.229 56.400 0.006 0.000 0.834 34 E CB 0.762 30.467 29.700 0.008 0.000 0.798 34 E HN 0.151 8.408 8.360 0.005 0.106 0.467 35 G N -3.567 105.236 108.800 0.006 0.000 3.254 35 G HA2 -0.256 3.819 3.960 0.004 0.000 0.219 35 G HA3 -0.256 3.707 3.960 0.005 0.000 0.219 35 G C -0.768 174.136 174.900 0.006 0.000 0.964 35 G CA -0.218 44.885 45.100 0.005 0.000 0.823 35 G HN -0.217 8.077 8.290 0.006 0.000 0.579 36 I N 3.187 123.761 120.570 0.007 0.000 2.587 36 I HA 0.019 4.193 4.170 0.007 0.000 0.284 36 I C -2.070 174.052 176.117 0.007 0.000 1.134 36 I CA -2.555 58.749 61.300 0.007 0.000 1.410 36 I CB 0.082 38.088 38.000 0.009 0.000 1.392 36 I HN -0.452 7.763 8.210 0.007 0.000 0.545 37 P HA 0.076 4.499 4.420 0.006 0.000 0.265 37 P C -1.229 176.076 177.300 0.008 0.000 1.193 37 P CA -1.017 62.087 63.100 0.007 0.000 0.765 37 P CB -0.510 31.193 31.700 0.006 0.000 0.823 38 P HA -0.307 4.119 4.420 0.010 0.000 0.218 38 P C 0.760 178.066 177.300 0.010 0.000 1.146 38 P CA 2.498 65.604 63.100 0.009 0.000 0.813 38 P CB 0.081 31.786 31.700 0.008 0.000 0.778 39 D N -5.636 114.769 120.400 0.009 0.000 2.264 39 D HA -0.204 4.443 4.640 0.010 0.000 0.208 39 D C 1.143 177.449 176.300 0.010 0.000 0.966 39 D CA 2.612 56.618 54.000 0.010 0.000 0.864 39 D CB -0.502 40.303 40.800 0.008 0.000 0.933 39 D HN 0.352 8.680 8.370 0.008 0.047 0.499 40 Q N -4.199 115.607 119.800 0.010 0.000 2.319 40 Q HA 0.134 4.480 4.340 0.010 0.000 0.202 40 Q C -1.007 175.001 176.000 0.012 0.000 0.896 40 Q CA -0.353 55.456 55.803 0.010 0.000 0.942 40 Q CB 1.317 30.061 28.738 0.009 0.000 1.083 40 Q HN -0.333 7.783 8.270 0.009 0.160 0.510 41 Q N -0.771 119.037 119.800 0.013 0.000 2.235 41 Q HA 0.183 4.533 4.340 0.016 0.000 0.250 41 Q C -0.727 175.283 176.000 0.016 0.000 0.909 41 Q CA -0.129 55.683 55.803 0.015 0.000 0.910 41 Q CB 2.162 30.909 28.738 0.014 0.000 1.223 41 Q HN -0.630 7.438 8.270 0.012 0.208 0.432 42 R N 0.852 121.364 120.500 0.019 0.000 2.538 42 R HA 0.317 4.666 4.340 0.016 0.000 0.292 42 R C -2.065 174.249 176.300 0.024 0.000 1.008 42 R CA -0.783 55.328 56.100 0.019 0.000 0.896 42 R CB 3.607 33.917 30.300 0.017 0.000 1.187 42 R HN 0.020 8.303 8.270 0.022 0.000 0.440 43 L N 4.877 126.110 121.223 0.016 0.000 2.262 43 L HA 0.363 4.847 4.340 0.045 -0.116 0.288 43 L C -1.920 174.959 176.870 0.016 0.000 1.035 43 L CA -0.593 54.260 54.840 0.023 0.000 0.820 43 L CB 1.782 43.844 42.059 0.004 0.000 1.204 43 L HN 0.721 8.956 8.230 0.008 0.000 0.424 44 I N 4.049 124.657 120.570 0.063 0.000 2.404 44 I HA 0.437 4.773 4.170 0.017 -0.156 0.293 44 I C -2.064 174.143 176.117 0.150 0.000 0.992 44 I CA -1.165 60.173 61.300 0.063 0.000 1.149 44 I CB 2.710 40.733 38.000 0.038 0.000 1.315 44 I HN 1.133 9.294 8.210 0.091 0.104 0.446 45 F N 8.048 127.964 119.950 -0.056 0.000 2.500 45 F HA 0.466 5.030 4.527 0.061 0.000 0.349 45 F C -0.868 174.928 175.800 -0.006 0.000 1.127 45 F CA -1.597 56.393 58.000 -0.017 0.000 0.998 45 F CB 3.150 42.101 39.000 -0.082 0.000 1.237 45 F HN 0.830 9.087 8.300 0.107 0.107 0.439 46 A N 6.523 129.203 122.820 -0.233 0.000 2.860 46 A HA -0.398 3.805 4.320 -0.195 0.000 0.267 46 A C -0.259 177.292 177.584 -0.054 0.000 1.421 46 A CA 0.864 52.809 52.037 -0.153 0.000 0.831 46 A CB -2.083 16.860 19.000 -0.094 0.000 1.041 46 A HN 0.961 8.915 8.150 -0.326 0.000 0.623 47 G N -5.964 102.805 108.800 -0.053 0.000 2.234 47 G HA2 -0.456 3.472 3.960 -0.052 0.000 0.235 47 G HA3 -0.456 3.485 3.960 -0.031 0.000 0.235 47 G C -0.148 174.754 174.900 0.003 0.000 0.997 47 G CA -0.035 45.046 45.100 -0.033 0.000 0.623 47 G HN 0.262 8.484 8.290 -0.068 0.027 0.514 48 K N 3.052 123.471 120.400 0.032 0.000 2.297 48 K HA -0.026 4.321 4.320 0.045 0.000 0.286 48 K C -0.963 175.622 176.600 -0.026 0.000 1.053 48 K CA -0.574 55.734 56.287 0.036 0.000 0.940 48 K CB 0.277 32.829 32.500 0.087 0.000 1.019 48 K HN -0.285 7.799 8.250 0.048 0.195 0.475 49 Q N 6.145 125.935 119.800 -0.017 0.000 2.293 49 Q HA -0.021 4.401 4.340 -0.043 -0.107 0.263 49 Q C -0.557 175.366 176.000 -0.128 0.000 1.002 49 Q CA -0.019 55.760 55.803 -0.041 0.000 0.910 49 Q CB 0.626 29.369 28.738 0.008 0.000 1.185 49 Q HN 0.463 8.746 8.270 0.021 0.000 0.401 50 L N 8.612 129.703 121.223 -0.220 0.000 2.295 50 L HA 0.123 4.052 4.340 -0.685 0.000 0.288 50 L C -0.771 176.086 176.870 -0.021 0.000 1.079 50 L CA -0.691 53.944 54.840 -0.341 0.000 0.830 50 L CB -0.811 41.020 42.059 -0.379 0.000 1.200 50 L HN 0.831 8.974 8.230 -0.145 0.000 0.438 51 E N 4.782 125.067 120.200 0.141 0.000 2.392 51 E HA -0.274 4.120 4.350 0.074 0.000 0.264 51 E C -0.052 176.609 176.600 0.100 0.000 1.024 51 E CA 0.111 56.583 56.400 0.119 0.000 0.903 51 E CB 0.830 30.613 29.700 0.139 0.000 0.963 51 E HN -0.219 8.332 8.360 0.317 0.000 0.432 52 D N 1.815 122.251 120.400 0.060 0.000 2.149 52 D HA -0.226 4.439 4.640 0.042 0.000 0.198 52 D C 1.661 177.990 176.300 0.048 0.000 0.990 52 D CA 3.031 57.058 54.000 0.046 0.000 0.839 52 D CB -0.014 40.805 40.800 0.031 0.000 0.948 52 D HN 0.378 8.778 8.370 0.050 0.000 0.460 53 G N -1.276 107.552 108.800 0.048 0.000 3.452 53 G HA2 -0.041 3.935 3.960 0.027 0.000 0.258 53 G HA3 -0.041 3.936 3.960 0.028 0.000 0.258 53 G C -1.188 173.736 174.900 0.040 0.000 1.305 53 G CA -0.227 44.895 45.100 0.036 0.000 1.514 53 G HN 0.240 8.547 8.290 0.051 0.014 0.593 54 R N -1.057 119.482 120.500 0.066 0.000 2.888 54 R HA 0.475 4.823 4.340 0.014 0.000 0.264 54 R C -1.289 175.050 176.300 0.066 0.000 1.045 54 R CA -2.664 53.476 56.100 0.068 0.000 0.962 54 R CB 3.766 34.171 30.300 0.176 0.000 1.210 54 R HN -0.611 7.592 8.270 0.075 0.113 0.479 55 T N -3.963 110.611 114.554 0.034 0.000 2.938 55 T HA 0.436 4.803 4.350 0.029 0.000 0.285 55 T C 0.855 175.587 174.700 0.053 0.000 1.028 55 T CA -2.193 59.922 62.100 0.025 0.000 1.005 55 T CB 2.803 71.665 68.868 -0.011 0.000 1.157 55 T HN 0.648 9.338 8.240 -0.013 -0.458 0.550 56 L N -0.964 120.272 121.223 0.023 0.000 2.478 56 L HA -0.105 4.260 4.340 0.041 0.000 0.223 56 L C 1.299 178.164 176.870 -0.008 0.000 1.140 56 L CA 2.179 57.025 54.840 0.010 0.000 0.842 56 L CB -0.294 41.748 42.059 -0.027 0.000 0.953 56 L HN 0.001 8.234 8.230 0.006 0.000 0.452 57 S N -4.003 111.684 115.700 -0.022 0.000 2.501 57 S HA -0.072 4.377 4.470 -0.036 0.000 0.220 57 S C 0.432 174.987 174.600 -0.075 0.000 0.997 57 S CA 1.761 59.936 58.200 -0.041 0.000 0.919 57 S CB -0.396 62.780 63.200 -0.039 0.000 0.778 57 S HN -0.479 7.754 8.310 -0.019 0.065 0.523 58 D N 1.682 122.010 120.400 -0.120 0.000 2.084 58 D HA -0.156 4.346 4.640 -0.231 0.000 0.196 58 D C 1.005 177.093 176.300 -0.354 0.000 0.985 58 D CA 2.865 56.688 54.000 -0.296 0.000 0.826 58 D CB 0.340 40.843 40.800 -0.495 0.000 0.978 58 D HN -0.548 7.615 8.370 -0.074 0.163 0.456 59 Y N -4.486 115.772 120.300 -0.070 0.000 2.461 59 Y HA -0.022 4.504 4.550 -0.040 0.000 0.277 59 Y C -1.036 174.800 175.900 -0.106 0.000 1.182 59 Y CA -0.767 57.286 58.100 -0.079 0.000 1.276 59 Y CB 0.266 38.661 38.460 -0.109 0.000 1.087 59 Y HN -0.617 7.676 8.280 0.021 0.000 0.519 60 N N -0.498 118.205 118.700 0.005 0.000 2.681 60 N HA -0.327 4.396 4.740 -0.030 0.000 0.259 60 N C -1.473 173.996 175.510 -0.069 0.000 1.066 60 N CA 0.894 53.931 53.050 -0.022 0.000 0.717 60 N CB -0.808 37.679 38.487 -0.000 0.000 0.885 60 N HN -0.306 7.851 8.380 -0.021 0.211 0.547 61 I N -0.049 120.451 120.570 -0.118 0.000 2.352 61 I HA -0.075 3.894 4.170 -0.336 0.000 0.290 61 I C -0.916 175.139 176.117 -0.103 0.000 1.036 61 I CA -1.332 59.837 61.300 -0.218 0.000 1.336 61 I CB -1.734 36.100 38.000 -0.276 0.000 1.407 61 I HN 0.468 8.526 8.210 -0.077 0.105 0.497 62 Q N 6.811 126.576 119.800 -0.059 0.000 2.293 62 Q HA 0.340 4.668 4.340 -0.019 0.000 0.216 62 Q C -0.301 175.697 176.000 -0.003 0.000 1.003 62 Q CA -1.575 54.223 55.803 -0.009 0.000 0.995 62 Q CB 1.292 30.047 28.738 0.029 0.000 1.172 62 Q HN -0.037 8.197 8.270 -0.060 0.000 0.518 63 K N -1.070 119.331 120.400 0.002 0.000 2.168 63 K HA -0.100 4.195 4.320 -0.042 0.000 0.258 63 K C 0.054 176.663 176.600 0.015 0.000 1.010 63 K CA 0.339 56.617 56.287 -0.015 0.000 0.929 63 K CB 0.433 32.920 32.500 -0.022 0.000 0.998 63 K HN 0.026 8.280 8.250 0.006 0.000 0.479 64 E N -2.688 117.486 120.200 -0.043 0.000 2.791 64 E HA -0.495 3.722 4.350 -0.222 0.000 0.271 64 E C -1.162 175.567 176.600 0.216 0.000 1.044 64 E CA 1.202 57.621 56.400 0.032 0.000 0.814 64 E CB -1.163 28.628 29.700 0.152 0.000 1.400 64 E HN 0.691 8.976 8.360 -0.125 0.000 0.423 65 S N -2.003 113.794 115.700 0.161 0.000 2.610 65 S HA 0.071 4.737 4.470 0.327 0.000 0.273 65 S C -0.839 173.981 174.600 0.366 0.000 1.274 65 S CA 0.638 59.026 58.200 0.313 0.000 1.023 65 S CB 1.711 65.117 63.200 0.343 0.000 0.962 65 S HN -0.656 7.649 8.310 0.049 0.034 0.523 66 T N 5.193 119.935 114.554 0.313 0.000 2.801 66 T HA 0.276 4.938 4.350 0.244 -0.166 0.306 66 T C -0.822 173.895 174.700 0.029 0.000 1.020 66 T CA 0.011 62.197 62.100 0.143 0.000 0.948 66 T CB 0.129 68.987 68.868 -0.017 0.000 0.962 66 T HN 0.144 8.546 8.240 0.269 0.000 0.465 67 L N 7.056 128.341 121.223 0.102 0.000 2.307 67 L HA 0.115 4.633 4.340 0.297 0.000 0.282 67 L C -1.492 175.324 176.870 -0.091 0.000 1.051 67 L CA -0.465 54.465 54.840 0.149 0.000 0.804 67 L CB 1.515 43.697 42.059 0.206 0.000 1.197 67 L HN 1.124 9.316 8.230 0.115 0.107 0.431 68 H N 2.436 121.534 119.070 0.046 0.000 2.541 68 H HA 0.555 5.404 4.556 0.016 -0.283 0.316 68 H C -1.056 174.285 175.328 0.021 0.000 1.043 68 H CA -1.090 54.965 56.048 0.012 0.000 1.232 68 H CB 1.415 31.160 29.762 -0.029 0.000 1.406 68 H HN 0.700 9.101 8.280 0.201 0.000 0.469 69 L N 6.883 128.165 121.223 0.098 0.000 2.259 69 L HA 0.675 5.266 4.340 0.065 -0.212 0.288 69 L C -1.876 175.033 176.870 0.064 0.000 1.051 69 L CA -0.989 53.891 54.840 0.067 0.000 0.824 69 L CB 1.395 43.477 42.059 0.039 0.000 1.206 69 L HN 0.039 8.197 8.230 0.063 0.109 0.429 70 V N 8.055 128.002 119.914 0.054 0.000 2.546 70 V HA 0.064 4.209 4.120 0.043 0.000 0.284 70 V C -1.486 174.624 176.094 0.027 0.000 1.050 70 V CA -0.353 61.970 62.300 0.038 0.000 0.981 70 V CB 1.163 33.002 31.823 0.026 0.000 0.990 70 V HN 0.732 8.954 8.190 0.052 0.000 0.474 71 L N 5.407 126.643 121.223 0.022 0.000 2.283 71 L HA 0.316 4.820 4.340 0.017 -0.154 0.281 71 L C -0.457 176.420 176.870 0.013 0.000 1.033 71 L CA -1.535 53.315 54.840 0.017 0.000 0.848 71 L CB 0.287 42.356 42.059 0.016 0.000 1.226 71 L HN 0.125 8.369 8.230 0.023 0.000 0.429 72 R N 5.468 125.975 120.500 0.012 0.000 2.272 72 R HA -0.023 4.322 4.340 0.008 0.000 0.334 72 R C -0.987 175.318 176.300 0.008 0.000 1.117 72 R CA -1.202 54.903 56.100 0.009 0.000 0.966 72 R CB -0.874 29.431 30.300 0.009 0.000 1.049 72 R HN -0.300 7.978 8.270 0.013 0.000 0.477 73 L N 4.544 125.771 121.223 0.007 0.000 2.360 73 L HA 0.101 4.444 4.340 0.007 0.000 0.276 73 L C 1.014 177.887 176.870 0.005 0.000 1.121 73 L CA 0.365 55.208 54.840 0.006 0.000 0.845 73 L CB 0.242 42.305 42.059 0.005 0.000 1.143 73 L HN 0.049 8.283 8.230 0.007 0.000 0.452 74 R N 3.126 123.629 120.500 0.005 0.000 2.240 74 R HA -0.029 4.314 4.340 0.005 0.000 0.203 74 R C 0.599 176.902 176.300 0.004 0.000 1.011 74 R CA 0.111 56.214 56.100 0.005 0.000 1.007 74 R CB -0.072 30.231 30.300 0.005 0.000 0.911 74 R HN 0.461 8.734 8.270 0.005 0.000 0.468 75 G N -1.022 107.780 108.800 0.004 0.000 2.543 75 G HA2 0.137 4.099 3.960 0.003 0.000 0.267 75 G HA3 0.137 4.099 3.960 0.003 0.000 0.267 75 G C -0.849 174.053 174.900 0.003 0.000 1.406 75 G CA -0.477 44.625 45.100 0.003 0.000 1.048 75 G HN -0.343 7.909 8.290 0.004 0.041 0.548 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.291 8.290 0.002 0.000 0.925