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 1j5n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTPREPKKR TTRKKKDPNA PKRALSAYMF FANENRDIVR SENPDITFGQ DATA SEQUENCE VGKKLGEKWK ALTPEEKQPY EAKAQADKKR YESEKELYNA TLA 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 V N -1.654 118.262 119.914 0.003 0.000 2.970 2 V HA -0.004 4.117 4.120 0.002 0.000 0.260 2 V C -0.621 175.474 176.094 0.001 0.000 1.100 2 V CA 1.296 63.597 62.300 0.003 0.000 1.122 2 V CB 0.040 31.866 31.823 0.004 0.000 0.721 2 V HN -0.271 7.921 8.190 0.004 0.000 0.483 3 T N -0.624 113.930 114.554 0.001 0.000 3.154 3 T HA 0.325 4.673 4.350 -0.003 0.000 0.381 3 T C -2.111 172.587 174.700 -0.003 0.000 1.368 3 T CA -3.285 58.814 62.100 -0.002 0.000 1.155 3 T CB -0.262 68.605 68.868 -0.002 0.000 1.120 3 T HN -0.549 7.648 8.240 0.002 0.045 0.570 4 P HA 0.016 4.434 4.420 -0.003 0.000 0.262 4 P C -0.184 177.112 177.300 -0.007 0.000 1.182 4 P CA 0.104 63.201 63.100 -0.005 0.000 0.761 4 P CB 0.832 32.529 31.700 -0.005 0.000 0.795 5 R N 0.765 121.261 120.500 -0.006 0.000 2.449 5 R HA 0.040 4.374 4.340 -0.010 0.000 0.262 5 R C -0.085 176.209 176.300 -0.008 0.000 1.006 5 R CA -0.003 56.093 56.100 -0.008 0.000 1.104 5 R CB 0.198 30.495 30.300 -0.005 0.000 1.206 5 R HN 0.475 8.743 8.270 -0.004 0.000 0.538 6 E N 1.278 121.473 120.200 -0.008 0.000 2.204 6 E HA 0.255 4.601 4.350 -0.007 0.000 0.276 6 E C -2.090 174.504 176.600 -0.010 0.000 0.974 6 E CA -2.642 53.753 56.400 -0.008 0.000 0.815 6 E CB 1.054 30.751 29.700 -0.006 0.000 1.119 6 E HN -0.231 8.018 8.360 -0.008 0.107 0.393 7 P HA -0.018 4.394 4.420 -0.014 0.000 0.265 7 P C -1.705 175.589 177.300 -0.011 0.000 1.187 7 P CA 0.377 63.471 63.100 -0.011 0.000 0.766 7 P CB 0.629 32.324 31.700 -0.008 0.000 0.820 8 K N 2.377 122.769 120.400 -0.013 0.000 3.413 8 K HA 0.037 4.351 4.320 -0.010 0.000 0.180 8 K C -1.501 175.091 176.600 -0.014 0.000 1.038 8 K CA -0.303 55.977 56.287 -0.012 0.000 0.864 8 K CB 0.679 33.172 32.500 -0.013 0.000 0.739 8 K HN -0.041 8.200 8.250 -0.016 0.000 0.477 9 K N -1.031 119.361 120.400 -0.013 0.000 5.587 9 K HA -0.350 3.962 4.320 -0.014 0.000 0.436 9 K C -1.683 174.905 176.600 -0.019 0.000 1.020 9 K CA 0.718 56.996 56.287 -0.015 0.000 1.212 9 K CB -0.864 31.629 32.500 -0.012 0.000 1.905 9 K HN -0.119 8.124 8.250 -0.012 0.000 0.351 10 R N 0.381 120.866 120.500 -0.024 0.000 2.628 10 R HA 0.222 4.544 4.340 -0.029 0.000 0.288 10 R C -1.170 175.109 176.300 -0.036 0.000 0.980 10 R CA -0.521 55.560 56.100 -0.031 0.000 0.891 10 R CB 1.912 32.190 30.300 -0.037 0.000 1.188 10 R HN -0.090 8.167 8.270 -0.022 0.000 0.450 11 T N 1.462 115.993 114.554 -0.039 0.000 3.758 11 T HA -0.042 4.276 4.350 -0.052 0.000 0.443 11 T C -1.385 173.291 174.700 -0.040 0.000 1.245 11 T CA 0.003 62.077 62.100 -0.043 0.000 1.066 11 T CB 0.539 69.384 68.868 -0.039 0.000 1.371 11 T HN -0.063 8.155 8.240 -0.037 0.000 0.434 12 T N -1.085 113.442 114.554 -0.045 0.000 3.622 12 T HA -0.459 3.865 4.350 -0.042 0.000 0.380 12 T C -0.419 174.262 174.700 -0.031 0.000 0.764 12 T CA 0.638 62.715 62.100 -0.039 0.000 1.908 12 T CB -0.413 68.433 68.868 -0.036 0.000 1.771 12 T HN 0.229 8.437 8.240 -0.053 0.000 0.706 13 R N -0.078 120.403 120.500 -0.032 0.000 2.655 13 R HA -0.310 4.017 4.340 -0.022 0.000 0.266 13 R C 1.105 177.394 176.300 -0.019 0.000 0.981 13 R CA 0.231 56.316 56.100 -0.025 0.000 1.098 13 R CB 0.258 30.542 30.300 -0.027 0.000 0.928 13 R HN -0.086 8.159 8.270 -0.037 0.002 0.425 14 K N 2.179 122.572 120.400 -0.013 0.000 2.343 14 K HA -0.205 4.111 4.320 -0.008 0.000 0.250 14 K C 0.681 177.278 176.600 -0.005 0.000 1.087 14 K CA 0.468 56.751 56.287 -0.007 0.000 0.853 14 K CB 0.490 32.988 32.500 -0.004 0.000 1.133 14 K HN 0.023 8.265 8.250 -0.013 0.000 0.509 15 K N -0.041 120.361 120.400 0.002 0.000 2.148 15 K HA -0.007 4.315 4.320 0.005 0.000 0.239 15 K C -0.895 175.713 176.600 0.014 0.000 1.018 15 K CA 0.094 56.386 56.287 0.009 0.000 0.923 15 K CB 0.422 32.931 32.500 0.015 0.000 1.117 15 K HN -0.102 8.150 8.250 0.003 0.000 0.477 16 K N 1.058 121.472 120.400 0.024 0.000 2.173 16 K HA 0.007 4.351 4.320 0.039 0.000 0.323 16 K C -2.612 174.024 176.600 0.060 0.000 1.727 16 K CA 0.293 56.601 56.287 0.035 0.000 0.943 16 K CB 0.285 32.798 32.500 0.022 0.000 1.403 16 K HN 0.239 8.506 8.250 0.027 0.000 0.432 17 D N 1.204 121.663 120.400 0.099 0.000 3.151 17 D HA 0.096 4.875 4.640 0.232 0.000 0.281 17 D C -2.237 174.192 176.300 0.215 0.000 1.014 17 D CA -0.318 53.805 54.000 0.205 0.000 0.737 17 D CB 0.620 41.528 40.800 0.179 0.000 2.023 17 D HN -0.283 8.135 8.370 0.082 0.000 0.481 18 P HA -0.062 4.401 4.420 0.072 0.000 0.213 18 P C -0.814 176.581 177.300 0.159 0.000 1.170 18 P CA 1.751 64.922 63.100 0.118 0.000 0.898 18 P CB 0.647 32.331 31.700 -0.027 0.000 0.787 19 N N -2.626 116.261 118.700 0.312 0.000 2.414 19 N HA -0.026 4.806 4.740 0.153 0.000 0.177 19 N C -1.405 174.242 175.510 0.229 0.000 1.062 19 N CA -0.524 52.690 53.050 0.274 0.000 0.890 19 N CB 0.478 39.150 38.487 0.308 0.000 1.070 19 N HN 0.054 8.747 8.380 0.521 0.000 0.454 20 A N -2.109 120.846 122.820 0.224 0.000 2.060 20 A HA -0.233 4.076 4.320 -0.277 -0.155 0.267 20 A C -1.760 175.788 177.584 -0.060 0.000 1.378 20 A CA -0.239 51.763 52.037 -0.057 0.000 0.733 20 A CB -1.610 17.402 19.000 0.020 0.000 1.188 20 A HN -0.005 8.483 8.150 0.565 0.000 0.311 21 P HA -0.203 4.234 4.420 0.028 0.000 0.214 21 P C -0.365 177.041 177.300 0.176 0.000 1.163 21 P CA 0.957 64.063 63.100 0.011 0.000 0.883 21 P CB 0.425 32.045 31.700 -0.133 0.000 0.788 22 K N -5.356 115.135 120.400 0.153 0.000 3.228 22 K HA -0.226 4.082 4.320 -0.019 0.000 0.264 22 K C -0.710 175.828 176.600 -0.102 0.000 1.204 22 K CA -0.144 56.169 56.287 0.042 0.000 0.797 22 K CB -1.641 30.876 32.500 0.029 0.000 1.344 22 K HN 0.245 8.549 8.250 0.090 0.000 0.505 23 R N -5.039 115.219 120.500 -0.404 0.000 3.258 23 R HA -0.370 2.285 4.340 -2.808 0.000 0.665 23 R C -1.583 173.966 176.300 -1.251 0.000 0.241 23 R CA 1.349 56.604 56.100 -1.409 0.000 2.039 23 R CB -0.486 29.475 30.300 -0.566 0.000 0.762 23 R HN -0.284 7.992 8.270 0.010 0.000 0.657 24 A N -0.262 122.148 122.820 -0.683 0.000 2.435 24 A HA 0.166 4.416 4.320 -0.116 0.000 0.296 24 A C -1.245 176.303 177.584 -0.059 0.000 1.147 24 A CA -1.285 50.620 52.037 -0.220 0.000 0.775 24 A CB 2.134 21.091 19.000 -0.072 0.000 1.340 24 A HN 0.092 7.894 8.150 -0.581 0.000 0.427 25 L N -1.010 120.272 121.223 0.099 0.000 2.294 25 L HA -0.087 4.198 4.340 -0.090 0.000 0.203 25 L C -0.519 176.353 176.870 0.003 0.000 1.150 25 L CA 1.060 55.912 54.840 0.021 0.000 0.847 25 L CB 0.556 42.646 42.059 0.051 0.000 1.231 25 L HN -0.032 8.740 8.230 0.186 -0.430 0.568 26 S N -4.071 111.388 115.700 -0.402 0.000 2.632 26 S HA 0.108 4.632 4.470 0.089 0.000 0.289 26 S C 0.057 174.389 174.600 -0.447 0.000 1.115 26 S CA -1.324 56.749 58.200 -0.211 0.000 0.889 26 S CB 2.309 65.413 63.200 -0.160 0.000 1.116 26 S HN -0.226 7.631 8.310 -0.754 0.000 0.486 27 A N 3.073 125.972 122.820 0.132 0.000 2.131 27 A HA -0.146 4.690 4.320 0.860 0.000 0.220 27 A C 1.344 178.745 177.584 -0.305 0.000 1.158 27 A CA 2.753 54.951 52.037 0.268 0.000 0.665 27 A CB -0.711 18.527 19.000 0.396 0.000 0.795 27 A HN 0.637 8.902 8.150 0.191 0.000 0.460 28 Y N -2.374 117.588 120.300 -0.563 0.000 2.420 28 Y HA -0.300 3.620 4.550 -1.050 0.000 0.292 28 Y C 1.223 176.817 175.900 -0.511 0.000 1.119 28 Y CA 3.102 60.790 58.100 -0.686 0.000 1.229 28 Y CB 0.405 38.552 38.460 -0.521 0.000 1.026 28 Y HN 0.035 8.134 8.280 -0.200 0.061 0.554 29 M N -0.809 118.504 119.600 -0.478 0.000 2.160 29 M HA -0.307 4.015 4.480 -0.263 0.000 0.264 29 M C 2.203 178.226 176.300 -0.461 0.000 1.073 29 M CA 2.254 57.256 55.300 -0.497 0.000 1.142 29 M CB -0.830 31.391 32.600 -0.631 0.000 1.358 29 M HN -0.167 7.592 8.290 -0.629 0.154 0.422 30 F N -2.095 117.834 119.950 -0.036 0.000 2.113 30 F HA -0.327 4.213 4.527 0.022 0.000 0.297 30 F C 1.980 177.783 175.800 0.005 0.000 1.103 30 F CA 3.069 61.091 58.000 0.036 0.000 1.248 30 F CB -1.670 37.417 39.000 0.145 0.000 0.999 30 F HN -0.364 7.038 8.300 -1.498 0.000 0.475 31 F N 0.847 120.666 119.950 -0.218 0.000 2.075 31 F HA -0.462 3.576 4.527 -0.816 0.000 0.297 31 F C 0.857 176.314 175.800 -0.572 0.000 1.113 31 F CA 3.236 60.755 58.000 -0.802 0.000 1.218 31 F CB -0.057 38.045 39.000 -1.497 0.000 0.984 31 F HN -0.433 7.863 8.300 -0.008 0.000 0.472 32 A N -0.788 121.508 122.820 -0.874 0.000 2.024 32 A HA -0.374 3.540 4.320 -1.087 -0.246 0.220 32 A C 2.318 179.617 177.584 -0.476 0.000 1.164 32 A CA 2.684 54.244 52.037 -0.794 0.000 0.643 32 A CB -1.139 17.537 19.000 -0.541 0.000 0.806 32 A HN 0.051 7.697 8.150 -0.639 0.121 0.451 33 N N -2.124 116.388 118.700 -0.312 0.000 2.084 33 N HA -0.322 4.334 4.740 -0.141 0.000 0.190 33 N C 2.228 177.647 175.510 -0.153 0.000 1.030 33 N CA 3.812 56.768 53.050 -0.156 0.000 0.849 33 N CB -0.153 38.317 38.487 -0.029 0.000 1.012 33 N HN -0.091 7.877 8.380 -0.298 0.233 0.423 34 E N -0.983 119.118 120.200 -0.165 0.000 2.072 34 E HA -0.278 4.091 4.350 -0.040 -0.042 0.191 34 E C 2.083 178.556 176.600 -0.211 0.000 0.985 34 E CA 2.805 59.139 56.400 -0.109 0.000 0.801 34 E CB -0.143 29.581 29.700 0.040 0.000 0.750 34 E HN -0.592 7.584 8.360 -0.176 0.079 0.452 35 N N -0.247 118.182 118.700 -0.451 0.000 2.048 35 N HA -0.278 4.290 4.740 -0.286 0.000 0.193 35 N C 2.204 177.569 175.510 -0.242 0.000 1.061 35 N CA 2.344 55.144 53.050 -0.416 0.000 0.849 35 N CB -0.158 37.890 38.487 -0.732 0.000 1.044 35 N HN 0.076 8.046 8.380 -0.683 0.000 0.429 36 R N 1.030 121.380 120.500 -0.249 0.000 2.327 36 R HA -0.541 3.736 4.340 -0.105 0.000 0.239 36 R C 1.587 177.833 176.300 -0.089 0.000 1.085 36 R CA 3.442 59.460 56.100 -0.137 0.000 0.890 36 R CB -0.509 29.714 30.300 -0.128 0.000 0.983 36 R HN 0.194 8.165 8.270 -0.354 0.087 0.419 37 D N -1.661 118.687 120.400 -0.086 0.000 2.084 37 D HA -0.241 4.375 4.640 -0.041 0.000 0.196 37 D C 2.286 178.558 176.300 -0.045 0.000 0.985 37 D CA 2.572 56.541 54.000 -0.053 0.000 0.826 37 D CB -0.747 40.027 40.800 -0.042 0.000 0.978 37 D HN -0.473 7.841 8.370 -0.105 -0.007 0.456 38 I N 0.232 120.768 120.570 -0.058 0.000 2.058 38 I HA -0.440 3.717 4.170 -0.022 0.000 0.235 38 I C 1.882 177.978 176.117 -0.035 0.000 1.053 38 I CA 2.714 63.990 61.300 -0.040 0.000 1.313 38 I CB -0.685 37.289 38.000 -0.042 0.000 1.039 38 I HN -0.442 7.669 8.210 -0.080 0.051 0.396 39 V N -0.854 119.027 119.914 -0.054 0.000 2.226 39 V HA -0.575 3.536 4.120 -0.015 0.000 0.254 39 V C 2.237 178.322 176.094 -0.015 0.000 1.065 39 V CA 3.884 66.165 62.300 -0.032 0.000 1.039 39 V CB -0.563 31.233 31.823 -0.046 0.000 0.653 39 V HN -0.327 7.700 8.190 -0.092 0.107 0.450 40 R N -2.535 117.954 120.500 -0.018 0.000 2.193 40 R HA -0.343 4.000 4.340 0.004 0.000 0.229 40 R C 1.976 178.273 176.300 -0.005 0.000 1.110 40 R CA 2.622 58.719 56.100 -0.005 0.000 0.988 40 R CB -0.462 29.836 30.300 -0.004 0.000 0.871 40 R HN -0.487 7.763 8.270 -0.033 0.000 0.458 41 S N -2.519 113.175 115.700 -0.010 0.000 2.453 41 S HA -0.130 4.338 4.470 -0.005 0.000 0.231 41 S C 1.306 175.905 174.600 -0.001 0.000 1.005 41 S CA 2.494 60.690 58.200 -0.006 0.000 0.949 41 S CB 0.003 63.198 63.200 -0.009 0.000 0.774 41 S HN -0.174 7.886 8.310 -0.018 0.239 0.510 42 E N -1.450 118.750 120.200 0.000 0.000 2.431 42 E HA 0.011 4.364 4.350 0.005 0.000 0.200 42 E C 0.043 176.646 176.600 0.006 0.000 0.995 42 E CA 0.567 56.970 56.400 0.004 0.000 0.915 42 E CB 1.248 30.952 29.700 0.007 0.000 0.930 42 E HN -0.436 7.759 8.360 -0.003 0.164 0.496 43 N N -1.020 117.683 118.700 0.005 0.000 2.672 43 N HA 0.398 5.142 4.740 0.007 0.000 0.295 43 N C -1.933 173.582 175.510 0.008 0.000 1.924 43 N CA -1.908 51.147 53.050 0.007 0.000 0.851 43 N CB -0.182 38.310 38.487 0.009 0.000 1.281 43 N HN -0.457 7.805 8.380 0.003 0.120 0.494 44 P HA -0.068 4.412 4.420 0.008 -0.055 0.226 44 P C -0.070 177.236 177.300 0.010 0.000 1.146 44 P CA 1.647 64.752 63.100 0.007 0.000 0.773 44 P CB 0.123 31.826 31.700 0.005 0.000 0.772 45 D N -4.568 115.837 120.400 0.009 0.000 2.240 45 D HA -0.024 4.622 4.640 0.009 0.000 0.206 45 D C 0.114 176.420 176.300 0.011 0.000 0.963 45 D CA 1.140 55.145 54.000 0.009 0.000 0.863 45 D CB 0.719 41.522 40.800 0.006 0.000 0.973 45 D HN 0.038 8.333 8.370 0.008 0.080 0.501 46 I N -2.407 118.170 120.570 0.011 0.000 2.529 46 I HA 0.061 4.235 4.170 0.006 0.000 0.284 46 I C -1.004 175.128 176.117 0.024 0.000 1.082 46 I CA 0.023 61.330 61.300 0.011 0.000 1.406 46 I CB 1.072 39.076 38.000 0.007 0.000 1.405 46 I HN -0.630 7.486 8.210 0.010 0.100 0.548 47 T N 2.233 116.802 114.554 0.026 0.000 2.891 47 T HA 0.082 4.474 4.350 0.069 0.000 0.294 47 T C 1.044 175.802 174.700 0.097 0.000 1.065 47 T CA -2.026 60.111 62.100 0.062 0.000 0.936 47 T CB 1.196 70.100 68.868 0.059 0.000 1.415 47 T HN -0.438 7.809 8.240 0.011 0.000 0.572 48 F N 1.717 121.665 119.950 -0.002 0.000 2.202 48 F HA -0.226 4.301 4.527 -0.001 0.000 0.301 48 F C 0.930 176.734 175.800 0.007 0.000 1.082 48 F CA 2.346 60.347 58.000 0.000 0.000 1.313 48 F CB -0.880 38.118 39.000 -0.003 0.000 1.024 48 F HN 0.245 8.700 8.300 0.259 0.000 0.495 49 G N -4.645 103.937 108.800 -0.364 0.000 2.882 49 G HA2 -0.183 3.288 3.960 -0.815 0.000 0.206 49 G HA3 -0.183 3.592 3.960 -0.308 0.000 0.206 49 G C -0.576 174.174 174.900 -0.251 0.000 1.155 49 G CA 0.867 45.688 45.100 -0.464 0.000 0.800 49 G HN 0.282 8.483 8.290 -0.116 0.020 0.524 50 Q N -2.643 117.069 119.800 -0.147 0.000 2.599 50 Q HA 0.210 4.505 4.340 -0.074 0.000 0.229 50 Q C 1.707 177.692 176.000 -0.024 0.000 0.800 50 Q CA 0.268 56.031 55.803 -0.067 0.000 0.937 50 Q CB 0.597 29.317 28.738 -0.031 0.000 1.285 50 Q HN -0.416 7.567 8.270 -0.118 0.215 0.600 51 V N 1.371 121.293 119.914 0.014 0.000 2.343 51 V HA -0.393 3.748 4.120 0.035 0.000 0.247 51 V C 2.175 178.321 176.094 0.087 0.000 1.051 51 V CA 4.559 66.890 62.300 0.051 0.000 1.036 51 V CB -0.417 31.450 31.823 0.072 0.000 0.654 51 V HN 0.194 8.396 8.190 0.019 0.000 0.451 52 G N -1.599 107.278 108.800 0.129 0.000 2.505 52 G HA2 -0.328 3.810 3.960 0.296 0.000 0.214 52 G HA3 -0.328 3.901 3.960 0.339 -0.065 0.214 52 G C 0.853 175.830 174.900 0.128 0.000 1.237 52 G CA 1.846 47.083 45.100 0.227 0.000 0.802 52 G HN -0.191 8.055 8.290 0.100 0.104 0.549 53 K N 1.480 121.860 120.400 -0.032 0.000 2.044 53 K HA -0.460 3.885 4.320 0.042 0.000 0.210 53 K C 2.552 179.191 176.600 0.064 0.000 1.049 53 K CA 3.508 59.794 56.287 -0.001 0.000 0.927 53 K CB -0.287 32.162 32.500 -0.085 0.000 0.713 53 K HN -0.642 7.488 8.250 -0.199 0.000 0.443 54 K N -2.061 118.366 120.400 0.045 0.000 2.209 54 K HA -0.205 4.442 4.320 0.064 -0.289 0.204 54 K C 2.439 179.115 176.600 0.126 0.000 1.048 54 K CA 2.662 58.990 56.287 0.069 0.000 0.940 54 K CB -0.288 32.237 32.500 0.042 0.000 0.729 54 K HN -0.364 7.891 8.250 0.009 0.000 0.451 55 L N -0.526 120.786 121.223 0.148 0.000 2.017 55 L HA -0.336 4.113 4.340 0.182 0.000 0.208 55 L C 1.922 178.995 176.870 0.338 0.000 1.073 55 L CA 2.916 57.875 54.840 0.198 0.000 0.745 55 L CB -0.264 41.868 42.059 0.122 0.000 0.894 55 L HN -0.573 7.576 8.230 0.125 0.157 0.432 56 G N -2.862 106.156 108.800 0.363 0.000 2.433 56 G HA2 -0.440 3.905 3.960 0.641 0.000 0.216 56 G HA3 -0.440 3.776 3.960 0.425 0.000 0.216 56 G C 0.802 175.906 174.900 0.340 0.000 1.186 56 G CA 2.058 47.437 45.100 0.465 0.000 0.779 56 G HN -0.315 8.165 8.290 0.317 0.000 0.543 57 E N 1.148 121.473 120.200 0.209 0.000 2.038 57 E HA -0.405 4.010 4.350 0.108 0.000 0.195 57 E C 2.561 179.225 176.600 0.106 0.000 1.000 57 E CA 2.948 59.424 56.400 0.126 0.000 0.803 57 E CB -0.514 29.236 29.700 0.083 0.000 0.750 57 E HN -0.441 8.031 8.360 0.187 0.000 0.448 58 K N -1.492 118.995 120.400 0.144 0.000 2.211 58 K HA -0.280 4.082 4.320 0.070 0.000 0.203 58 K C 1.912 178.584 176.600 0.120 0.000 1.050 58 K CA 2.546 58.913 56.287 0.132 0.000 0.945 58 K CB -0.615 31.991 32.500 0.176 0.000 0.732 58 K HN -0.225 8.125 8.250 0.166 0.000 0.451 59 W N 0.871 122.138 121.300 -0.055 0.000 2.329 59 W HA -0.425 3.624 4.660 -1.018 0.000 0.324 59 W C 0.921 177.203 176.519 -0.395 0.000 1.222 59 W CA 2.910 59.937 57.345 -0.531 0.000 1.270 59 W CB -0.045 29.097 29.460 -0.530 0.000 1.167 59 W HN -0.059 8.090 8.180 0.345 0.238 0.467 60 K N -3.348 116.701 120.400 -0.585 0.000 2.365 60 K HA -0.314 3.394 4.320 -1.020 0.000 0.199 60 K C 2.222 178.607 176.600 -0.358 0.000 1.045 60 K CA 1.978 57.895 56.287 -0.616 0.000 0.962 60 K CB -0.148 32.195 32.500 -0.261 0.000 0.759 60 K HN -0.631 7.552 8.250 -0.111 0.000 0.469 61 A N -0.311 122.380 122.820 -0.215 0.000 1.930 61 A HA -0.215 4.043 4.320 -0.104 0.000 0.217 61 A C 1.509 179.010 177.584 -0.137 0.000 1.175 61 A CA 2.360 54.324 52.037 -0.121 0.000 0.627 61 A CB -0.474 18.502 19.000 -0.040 0.000 0.815 61 A HN -0.563 7.333 8.150 -0.166 0.155 0.443 62 L N -3.802 117.311 121.223 -0.183 0.000 1.933 62 L HA -0.241 4.066 4.340 -0.056 0.000 0.220 62 L C 0.554 177.332 176.870 -0.154 0.000 1.078 62 L CA 2.022 56.782 54.840 -0.134 0.000 0.773 62 L CB 0.540 42.520 42.059 -0.130 0.000 0.890 62 L HN -0.523 7.552 8.230 -0.238 0.013 0.434 63 T N -7.120 107.284 114.554 -0.251 0.000 3.112 63 T HA 0.086 4.310 4.350 -0.209 0.000 0.371 63 T C -2.536 172.039 174.700 -0.208 0.000 1.708 63 T CA -0.488 61.493 62.100 -0.198 0.000 0.987 63 T CB -0.576 68.225 68.868 -0.111 0.000 1.883 63 T HN -0.657 7.347 8.240 -0.393 0.000 0.510 64 P HA -0.303 4.028 4.420 -0.147 0.000 0.219 64 P C 1.019 178.272 177.300 -0.079 0.000 1.158 64 P CA 3.032 66.058 63.100 -0.124 0.000 0.895 64 P CB 0.451 32.105 31.700 -0.077 0.000 0.792 65 E N -3.731 116.429 120.200 -0.066 0.000 2.058 65 E HA -0.329 3.998 4.350 -0.038 0.000 0.194 65 E C 2.458 179.031 176.600 -0.045 0.000 0.997 65 E CA 3.545 59.917 56.400 -0.046 0.000 0.801 65 E CB -0.755 28.922 29.700 -0.039 0.000 0.746 65 E HN 0.409 8.723 8.360 -0.071 0.004 0.450 66 E N -3.040 117.136 120.200 -0.041 0.000 2.209 66 E HA -0.277 4.079 4.350 0.010 0.000 0.196 66 E C 1.388 178.040 176.600 0.086 0.000 0.993 66 E CA 2.006 58.416 56.400 0.017 0.000 0.819 66 E CB -0.936 28.784 29.700 0.033 0.000 0.745 66 E HN -0.231 8.018 8.360 -0.061 0.074 0.477 67 K N -2.836 117.596 120.400 0.052 0.000 2.228 67 K HA -0.178 4.665 4.320 0.871 0.000 0.202 67 K C 1.755 178.417 176.600 0.102 0.000 1.051 67 K CA 1.681 58.133 56.287 0.277 0.000 0.960 67 K CB -0.260 32.290 32.500 0.083 0.000 0.743 67 K HN -0.685 7.371 8.250 -0.053 0.162 0.458 68 Q N -0.869 118.920 119.800 -0.017 0.000 2.124 68 Q HA -0.300 4.043 4.340 0.005 0.000 0.215 68 Q C 0.320 176.255 176.000 -0.110 0.000 1.015 68 Q CA 4.630 60.407 55.803 -0.043 0.000 0.890 68 Q CB -2.473 26.230 28.738 -0.059 0.000 0.966 68 Q HN -0.357 7.749 8.270 -0.023 0.150 0.412 69 P HA -0.195 4.099 4.420 -0.210 0.000 0.213 69 P C 1.532 178.687 177.300 -0.242 0.000 1.170 69 P CA 2.870 65.749 63.100 -0.368 0.000 0.902 69 P CB -0.440 30.860 31.700 -0.667 0.000 0.789 70 Y N -3.831 116.607 120.300 0.230 0.000 2.163 70 Y HA -0.204 4.472 4.550 0.211 0.000 0.288 70 Y C 2.396 178.458 175.900 0.270 0.000 1.112 70 Y CA 2.112 60.392 58.100 0.299 0.000 1.104 70 Y CB -1.204 37.539 38.460 0.471 0.000 1.016 70 Y HN -0.488 7.113 8.280 -1.131 0.000 0.497 71 E N -0.052 120.490 120.200 0.570 0.000 2.136 71 E HA -0.569 4.064 4.350 0.471 0.000 0.208 71 E C 2.213 178.924 176.600 0.185 0.000 1.035 71 E CA 3.148 59.789 56.400 0.402 0.000 0.838 71 E CB -0.239 29.674 29.700 0.354 0.000 0.748 71 E HN -0.024 8.809 8.360 0.788 0.000 0.459 72 A N -2.070 120.805 122.820 0.092 0.000 1.902 72 A HA -0.233 4.098 4.320 0.017 0.000 0.217 72 A C 1.990 179.527 177.584 -0.079 0.000 1.181 72 A CA 2.978 55.018 52.037 0.004 0.000 0.623 72 A CB -0.746 18.242 19.000 -0.020 0.000 0.818 72 A HN -0.269 7.833 8.150 0.098 0.107 0.443 73 K N -2.441 117.878 120.400 -0.135 0.000 2.360 73 K HA -0.260 3.883 4.320 -0.296 0.000 0.201 73 K C 1.644 177.750 176.600 -0.823 0.000 1.046 73 K CA 2.556 58.612 56.287 -0.384 0.000 0.940 73 K CB -0.209 32.090 32.500 -0.335 0.000 0.748 73 K HN -0.394 7.734 8.250 -0.046 0.094 0.465 74 A N -0.544 122.013 122.820 -0.438 0.000 1.874 74 A HA -0.160 3.865 4.320 -0.492 0.000 0.214 74 A C 2.168 179.725 177.584 -0.046 0.000 1.189 74 A CA 2.949 54.908 52.037 -0.129 0.000 0.615 74 A CB -0.605 18.641 19.000 0.411 0.000 0.830 74 A HN -0.053 7.878 8.150 -0.116 0.150 0.443 75 Q N -0.860 118.928 119.800 -0.020 0.000 2.170 75 Q HA -0.389 3.974 4.340 0.038 0.000 0.203 75 Q C 2.446 178.427 176.000 -0.031 0.000 0.976 75 Q CA 3.118 58.922 55.803 0.002 0.000 0.858 75 Q CB -0.231 28.515 28.738 0.013 0.000 0.907 75 Q HN -0.370 7.816 8.270 -0.012 0.078 0.433 76 A N -0.140 122.617 122.820 -0.106 0.000 1.877 76 A HA -0.309 3.979 4.320 -0.054 0.000 0.216 76 A C 1.608 179.143 177.584 -0.082 0.000 1.186 76 A CA 3.253 55.228 52.037 -0.103 0.000 0.620 76 A CB -0.924 17.984 19.000 -0.154 0.000 0.822 76 A HN -0.014 7.931 8.150 -0.156 0.112 0.443 77 D N -1.848 118.460 120.400 -0.155 0.000 2.224 77 D HA -0.195 4.451 4.640 0.010 0.000 0.205 77 D C 2.015 178.372 176.300 0.095 0.000 0.965 77 D CA 2.784 56.773 54.000 -0.017 0.000 0.852 77 D CB 0.061 40.883 40.800 0.037 0.000 0.947 77 D HN -0.453 7.723 8.370 -0.323 0.000 0.494 78 K N -0.007 120.440 120.400 0.079 0.000 2.026 78 K HA -0.296 4.086 4.320 0.105 0.000 0.208 78 K C 2.642 179.368 176.600 0.210 0.000 1.048 78 K CA 2.688 59.050 56.287 0.125 0.000 0.929 78 K CB -0.286 32.268 32.500 0.090 0.000 0.713 78 K HN 0.043 8.077 8.250 0.023 0.229 0.439 79 K N -1.573 118.902 120.400 0.124 0.000 2.057 79 K HA -0.337 4.052 4.320 0.117 0.000 0.206 79 K C 2.121 178.784 176.600 0.104 0.000 1.050 79 K CA 3.309 59.658 56.287 0.103 0.000 0.935 79 K CB -0.147 32.382 32.500 0.049 0.000 0.715 79 K HN -0.487 7.807 8.250 0.074 0.000 0.439 80 R N -0.004 120.554 120.500 0.097 0.000 2.162 80 R HA -0.403 3.970 4.340 0.055 0.000 0.245 80 R C 2.474 178.848 176.300 0.125 0.000 1.129 80 R CA 2.727 58.882 56.100 0.092 0.000 0.940 80 R CB -0.851 29.504 30.300 0.092 0.000 0.875 80 R HN -0.431 7.825 8.270 0.078 0.060 0.437 81 Y N -0.204 120.111 120.300 0.026 0.000 2.314 81 Y HA -0.026 4.884 4.550 0.021 -0.348 0.293 81 Y C 1.520 177.431 175.900 0.019 0.000 1.129 81 Y CA 0.631 58.743 58.100 0.021 0.000 1.201 81 Y CB -0.136 38.336 38.460 0.019 0.000 0.999 81 Y HN -0.442 8.039 8.280 0.336 0.000 0.541 82 E N -0.177 119.986 120.200 -0.062 0.000 2.284 82 E HA -0.533 3.508 4.350 -0.516 0.000 0.200 82 E C 2.248 178.704 176.600 -0.241 0.000 1.008 82 E CA 3.284 59.546 56.400 -0.231 0.000 0.829 82 E CB -0.847 28.880 29.700 0.045 0.000 0.744 82 E HN -0.159 8.326 8.360 0.348 0.084 0.491 83 S N -0.798 114.812 115.700 -0.150 0.000 2.357 83 S HA -0.259 4.167 4.470 -0.074 0.000 0.221 83 S C 1.581 176.107 174.600 -0.122 0.000 1.031 83 S CA 3.901 62.043 58.200 -0.096 0.000 0.982 83 S CB -0.168 63.009 63.200 -0.039 0.000 0.853 83 S HN -0.259 7.837 8.310 -0.093 0.158 0.458 84 E N 0.738 120.843 120.200 -0.159 0.000 2.409 84 E HA -0.224 4.098 4.350 -0.048 0.000 0.198 84 E C 1.900 178.407 176.600 -0.154 0.000 1.024 84 E CA 2.423 58.754 56.400 -0.116 0.000 0.861 84 E CB -0.409 29.251 29.700 -0.067 0.000 0.788 84 E HN 0.019 8.197 8.360 -0.165 0.083 0.521 85 K N 0.493 120.676 120.400 -0.362 0.000 2.099 85 K HA -0.111 4.133 4.320 -0.128 0.000 0.203 85 K C 1.583 178.163 176.600 -0.034 0.000 1.047 85 K CA 2.983 59.103 56.287 -0.278 0.000 0.963 85 K CB 0.085 32.201 32.500 -0.640 0.000 0.759 85 K HN -0.187 7.598 8.250 -0.487 0.173 0.451 86 E N 0.415 120.563 120.200 -0.086 0.000 2.171 86 E HA -0.340 4.007 4.350 -0.005 0.000 0.197 86 E C 2.565 179.162 176.600 -0.005 0.000 0.997 86 E CA 2.634 59.018 56.400 -0.027 0.000 0.810 86 E CB -0.480 29.198 29.700 -0.037 0.000 0.738 86 E HN -0.187 8.075 8.360 -0.163 0.000 0.467 87 L N -2.012 119.208 121.223 -0.005 0.000 2.127 87 L HA -0.211 4.121 4.340 -0.013 0.000 0.203 87 L C 0.983 177.865 176.870 0.020 0.000 1.080 87 L CA 1.979 56.819 54.840 0.001 0.000 0.768 87 L CB 0.224 42.282 42.059 -0.001 0.000 0.924 87 L HN -0.533 7.662 8.230 -0.025 0.020 0.444 88 Y N 0.003 120.264 120.300 -0.065 0.000 2.133 88 Y HA -0.567 4.118 4.550 -0.033 -0.155 0.279 88 Y C 1.738 177.621 175.900 -0.029 0.000 1.209 88 Y CA 3.334 61.407 58.100 -0.045 0.000 1.152 88 Y CB -0.358 38.069 38.460 -0.056 0.000 0.961 88 Y HN -0.174 7.999 8.280 0.132 0.187 0.512 89 N N -2.446 116.162 118.700 -0.154 0.000 2.402 89 N HA -0.162 4.326 4.740 -0.420 0.000 0.174 89 N C 1.372 176.803 175.510 -0.132 0.000 1.027 89 N CA 1.724 54.642 53.050 -0.219 0.000 0.891 89 N CB -0.120 38.330 38.487 -0.060 0.000 1.016 89 N HN -0.248 8.147 8.380 0.046 0.012 0.439 90 A N -2.864 119.912 122.820 -0.073 0.000 2.261 90 A HA 0.019 4.309 4.320 -0.051 0.000 0.208 90 A C 0.205 177.755 177.584 -0.058 0.000 1.223 90 A CA 1.520 53.525 52.037 -0.052 0.000 0.833 90 A CB -0.705 18.277 19.000 -0.029 0.000 0.830 90 A HN -0.276 7.744 8.150 -0.046 0.103 0.483 91 T N -2.078 112.424 114.554 -0.087 0.000 3.336 91 T HA 0.034 4.351 4.350 -0.055 0.000 0.273 91 T C 0.748 175.385 174.700 -0.105 0.000 0.932 91 T CA 0.702 62.757 62.100 -0.074 0.000 0.995 91 T CB 1.141 69.981 68.868 -0.048 0.000 1.213 91 T HN -0.127 7.915 8.240 -0.127 0.122 0.502 92 L N -0.521 120.590 121.223 -0.186 0.000 2.156 92 L HA 0.282 4.534 4.340 -0.145 0.000 0.208 92 L C -0.458 176.306 176.870 -0.177 0.000 1.095 92 L CA 0.694 55.402 54.840 -0.219 0.000 0.770 92 L CB 0.682 42.481 42.059 -0.434 0.000 0.914 92 L HN -0.439 7.650 8.230 -0.235 0.000 0.439 93 A N 0.000 122.716 122.820 -0.174 0.000 2.254 93 A HA 0.000 4.264 4.320 -0.093 0.000 0.244 93 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 93 A CB 0.000 18.927 19.000 -0.121 0.000 0.831 93 A HN 0.000 7.930 8.150 -0.199 0.101 0.486