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 2ezz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.477 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 T N 2.304 116.852 114.554 -0.011 0.000 0.543 2 T HA -0.180 4.159 4.350 -0.018 0.000 0.774 2 T C -1.249 173.441 174.700 -0.016 0.000 0.992 2 T CA 0.415 62.508 62.100 -0.012 0.000 4.075 2 T CB 0.522 69.389 68.868 -0.001 0.000 2.302 2 T HN 0.108 8.341 8.240 -0.013 0.000 0.398 3 T N -0.208 114.326 114.554 -0.034 0.000 2.860 3 T HA 0.071 4.400 4.350 -0.035 0.000 0.299 3 T C 0.445 175.154 174.700 0.016 0.000 1.045 3 T CA -0.395 61.683 62.100 -0.037 0.000 1.071 3 T CB 0.667 69.456 68.868 -0.131 0.000 0.985 3 T HN -0.079 8.134 8.240 -0.045 0.000 0.537 4 S N 0.717 116.442 115.700 0.042 0.000 2.624 4 S HA 0.031 4.527 4.470 0.044 0.000 0.263 4 S C 1.428 176.085 174.600 0.095 0.000 1.287 4 S CA -0.015 58.221 58.200 0.059 0.000 0.990 4 S CB 1.101 64.334 63.200 0.055 0.000 0.950 4 S HN 0.117 8.450 8.310 0.039 0.000 0.561 5 Q N 2.044 121.894 119.800 0.083 0.000 2.364 5 Q HA -0.189 4.213 4.340 0.103 0.000 0.207 5 Q C 1.690 177.761 176.000 0.118 0.000 0.970 5 Q CA 2.546 58.406 55.803 0.095 0.000 0.888 5 Q CB -0.333 28.447 28.738 0.069 0.000 0.951 5 Q HN 0.629 8.938 8.270 0.064 0.000 0.469 6 K N -1.182 119.288 120.400 0.117 0.000 2.097 6 K HA -0.281 4.114 4.320 0.126 0.000 0.206 6 K C 2.012 178.716 176.600 0.175 0.000 1.049 6 K CA 3.584 59.950 56.287 0.131 0.000 0.933 6 K CB -0.668 31.892 32.500 0.101 0.000 0.717 6 K HN 0.398 8.664 8.250 0.100 0.043 0.442 7 H N -0.092 119.032 119.070 0.089 0.000 2.290 7 H HA -0.304 4.310 4.556 0.097 0.000 0.298 7 H C 2.083 177.504 175.328 0.154 0.000 1.087 7 H CA 3.787 59.897 56.048 0.103 0.000 1.291 7 H CB 0.063 29.862 29.762 0.062 0.000 1.369 7 H HN -0.606 7.813 8.280 0.244 0.007 0.492 8 R N -2.745 117.862 120.500 0.178 0.000 2.115 8 R HA -0.245 4.128 4.340 0.055 0.000 0.230 8 R C 1.877 178.229 176.300 0.087 0.000 1.111 8 R CA 2.796 58.962 56.100 0.110 0.000 0.976 8 R CB -0.230 30.158 30.300 0.146 0.000 0.870 8 R HN -0.327 8.104 8.270 0.268 0.000 0.445 9 D N -0.645 119.824 120.400 0.114 0.000 2.149 9 D HA -0.165 4.525 4.640 0.083 0.000 0.201 9 D C 2.211 178.593 176.300 0.135 0.000 0.972 9 D CA 2.866 56.931 54.000 0.109 0.000 0.835 9 D CB -0.133 40.731 40.800 0.108 0.000 0.966 9 D HN -0.262 8.080 8.370 0.130 0.106 0.476 10 F N 2.110 122.077 119.950 0.028 0.000 2.113 10 F HA -0.258 4.308 4.527 0.066 0.000 0.297 10 F C 1.409 177.327 175.800 0.196 0.000 1.103 10 F CA 3.327 61.364 58.000 0.062 0.000 1.248 10 F CB 0.795 39.792 39.000 -0.005 0.000 0.999 10 F HN 0.116 8.578 8.300 0.271 0.000 0.475 11 V N -5.170 114.929 119.914 0.309 0.000 3.636 11 V HA 0.005 4.433 4.120 0.513 0.000 0.279 11 V C -0.541 175.642 176.094 0.149 0.000 1.263 11 V CA 0.803 63.271 62.300 0.279 0.000 1.182 11 V CB -1.316 30.557 31.823 0.084 0.000 0.955 11 V HN -0.351 7.957 8.190 0.196 0.000 0.443 12 A N -0.049 122.848 122.820 0.127 0.000 2.288 12 A HA 0.261 4.600 4.320 0.031 0.000 0.216 12 A C -1.027 176.628 177.584 0.118 0.000 1.199 12 A CA 0.605 52.688 52.037 0.077 0.000 0.891 12 A CB 1.104 20.137 19.000 0.056 0.000 0.923 12 A HN -0.296 7.713 8.150 0.128 0.217 0.500 13 E N -3.109 117.195 120.200 0.173 0.000 2.390 13 E HA 0.324 4.829 4.350 0.259 0.000 0.280 13 E C -3.047 173.593 176.600 0.068 0.000 0.992 13 E CA -3.395 53.110 56.400 0.175 0.000 0.790 13 E CB -0.610 29.121 29.700 0.052 0.000 1.248 13 E HN -0.708 7.743 8.360 0.152 0.000 0.447 14 P HA -0.211 3.591 4.420 -1.030 0.000 0.269 14 P C -0.811 176.261 177.300 -0.380 0.000 1.200 14 P CA 0.487 63.344 63.100 -0.405 0.000 0.779 14 P CB 0.537 32.135 31.700 -0.169 0.000 0.841 15 M N -3.202 116.117 119.600 -0.468 0.000 2.486 15 M HA 0.007 4.095 4.480 -0.653 0.000 0.264 15 M C 1.149 177.318 176.300 -0.219 0.000 1.125 15 M CA 1.402 56.380 55.300 -0.537 0.000 1.144 15 M CB 0.819 32.987 32.600 -0.721 0.000 1.353 15 M HN -0.079 7.967 8.290 -0.407 0.000 0.466 16 G N 0.907 109.611 108.800 -0.159 0.000 2.614 16 G HA2 -0.390 3.532 3.960 -0.063 0.000 0.303 16 G HA3 -0.390 3.538 3.960 -0.052 0.000 0.303 16 G C -0.840 174.066 174.900 0.010 0.000 1.270 16 G CA 0.733 45.794 45.100 -0.065 0.000 0.988 16 G HN -0.167 8.009 8.290 -0.190 0.000 0.551 17 E N 2.867 123.094 120.200 0.046 0.000 2.499 17 E HA 0.049 4.547 4.350 0.246 0.000 0.207 17 E C -0.361 176.289 176.600 0.082 0.000 1.034 17 E CA -0.711 55.764 56.400 0.126 0.000 1.098 17 E CB -0.326 29.442 29.700 0.113 0.000 1.148 17 E HN 0.207 8.579 8.360 0.020 0.000 0.447 18 K N 1.582 122.016 120.400 0.057 0.000 2.469 18 K HA 0.026 4.373 4.320 0.044 0.000 0.274 18 K C -1.586 175.042 176.600 0.047 0.000 0.983 18 K CA -1.038 55.282 56.287 0.055 0.000 0.974 18 K CB -0.637 31.910 32.500 0.080 0.000 0.913 18 K HN -0.766 7.429 8.250 0.040 0.079 0.493 19 P HA -0.020 4.402 4.420 0.003 0.000 0.272 19 P C 0.713 178.017 177.300 0.007 0.000 1.230 19 P CA -0.732 62.376 63.100 0.014 0.000 0.788 19 P CB 0.885 32.594 31.700 0.016 0.000 0.949 20 V N 3.191 123.102 119.914 -0.004 0.000 2.282 20 V HA -0.374 3.733 4.120 -0.021 0.000 0.249 20 V C 1.680 177.765 176.094 -0.016 0.000 1.057 20 V CA 2.916 65.212 62.300 -0.007 0.000 1.032 20 V CB -0.169 31.670 31.823 0.027 0.000 0.645 20 V HN -0.171 8.016 8.190 -0.006 0.000 0.447 21 G N -4.088 104.709 108.800 -0.006 0.000 2.615 21 G HA2 -0.387 3.561 3.960 -0.019 0.000 0.213 21 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.213 21 G C 0.011 174.903 174.900 -0.013 0.000 1.135 21 G CA 1.458 46.551 45.100 -0.011 0.000 0.772 21 G HN 0.203 8.494 8.290 0.002 0.000 0.542 22 S N -0.815 114.881 115.700 -0.007 0.000 2.470 22 S HA -0.079 4.405 4.470 0.022 0.000 0.225 22 S C 0.615 175.182 174.600 -0.056 0.000 1.006 22 S CA 0.540 58.747 58.200 0.012 0.000 0.934 22 S CB 0.481 63.722 63.200 0.070 0.000 0.778 22 S HN -0.446 7.626 8.310 -0.004 0.236 0.517 23 L N 1.857 122.995 121.223 -0.142 0.000 2.490 23 L HA -0.153 3.818 4.340 -0.614 0.000 0.274 23 L C -0.592 176.162 176.870 -0.194 0.000 1.201 23 L CA 0.338 54.984 54.840 -0.324 0.000 0.869 23 L CB 0.249 42.135 42.059 -0.289 0.000 1.123 23 L HN -0.396 7.631 8.230 -0.099 0.144 0.484 24 A N 3.000 125.689 122.820 -0.218 0.000 2.511 24 A HA -0.069 4.233 4.320 -0.031 0.000 0.242 24 A C 0.287 177.850 177.584 -0.035 0.000 1.069 24 A CA 1.570 53.567 52.037 -0.066 0.000 0.763 24 A CB 0.501 19.509 19.000 0.014 0.000 1.001 24 A HN 0.544 8.463 8.150 -0.385 0.000 0.498 25 G N 0.473 109.268 108.800 -0.007 0.000 2.232 25 G HA2 -0.230 3.737 3.960 0.011 0.000 0.226 25 G HA3 -0.230 3.745 3.960 0.024 0.000 0.226 25 G C -0.585 174.310 174.900 -0.008 0.000 0.996 25 G CA 0.131 45.235 45.100 0.007 0.000 0.626 25 G HN 0.265 8.554 8.290 -0.003 0.000 0.509 26 I N 3.065 123.622 120.570 -0.022 0.000 2.312 26 I HA 0.153 4.303 4.170 -0.032 0.000 0.290 26 I C -0.278 175.825 176.117 -0.023 0.000 1.008 26 I CA -1.766 59.517 61.300 -0.028 0.000 1.226 26 I CB -1.277 36.702 38.000 -0.035 0.000 1.371 26 I HN -0.509 7.598 8.210 -0.032 0.084 0.468 27 G N 6.174 114.961 108.800 -0.023 0.000 2.522 27 G HA2 0.173 4.127 3.960 -0.011 0.000 0.304 27 G HA3 0.173 4.123 3.960 -0.016 0.000 0.304 27 G C 0.327 175.218 174.900 -0.016 0.000 1.210 27 G CA -1.402 43.688 45.100 -0.016 0.000 0.960 27 G HN -0.046 8.226 8.290 -0.029 0.000 0.497 28 E N 0.312 120.506 120.200 -0.010 0.000 2.118 28 E HA -0.284 4.062 4.350 -0.006 0.000 0.195 28 E C 2.294 178.886 176.600 -0.013 0.000 0.992 28 E CA 3.189 59.584 56.400 -0.008 0.000 0.804 28 E CB -0.399 29.298 29.700 -0.005 0.000 0.741 28 E HN 0.459 8.815 8.360 -0.008 0.000 0.458 29 V N 0.300 120.203 119.914 -0.017 0.000 2.358 29 V HA -0.295 3.814 4.120 -0.018 0.000 0.246 29 V C 1.716 177.793 176.094 -0.029 0.000 1.047 29 V CA 3.059 65.346 62.300 -0.021 0.000 1.035 29 V CB -0.579 31.230 31.823 -0.023 0.000 0.658 29 V HN -0.302 7.871 8.190 -0.016 0.007 0.452 30 L N -1.598 119.604 121.223 -0.036 0.000 2.093 30 L HA -0.369 3.934 4.340 -0.062 0.000 0.208 30 L C 1.789 178.632 176.870 -0.044 0.000 1.085 30 L CA 2.412 57.221 54.840 -0.052 0.000 0.755 30 L CB -0.837 41.185 42.059 -0.061 0.000 0.904 30 L HN -0.212 7.998 8.230 -0.032 0.000 0.435 31 G N -1.797 106.986 108.800 -0.028 0.000 2.442 31 G HA2 -0.417 3.535 3.960 -0.014 0.000 0.219 31 G HA3 -0.417 3.538 3.960 -0.009 0.000 0.219 31 G C 0.823 175.720 174.900 -0.004 0.000 1.141 31 G CA 2.142 47.233 45.100 -0.014 0.000 0.763 31 G HN 0.554 8.723 8.290 -0.025 0.106 0.554 32 K N 0.488 120.882 120.400 -0.010 0.000 2.097 32 K HA -0.236 4.085 4.320 0.001 0.000 0.205 32 K C 2.415 179.011 176.600 -0.006 0.000 1.050 32 K CA 3.038 59.321 56.287 -0.006 0.000 0.938 32 K CB -0.075 32.419 32.500 -0.010 0.000 0.718 32 K HN -0.619 7.516 8.250 -0.015 0.105 0.442 33 K N -0.162 120.224 120.400 -0.023 0.000 2.025 33 K HA -0.240 4.212 4.320 -0.025 -0.146 0.207 33 K C 2.627 179.221 176.600 -0.010 0.000 1.049 33 K CA 3.106 59.373 56.287 -0.032 0.000 0.933 33 K CB -0.148 32.311 32.500 -0.068 0.000 0.714 33 K HN -0.850 7.287 8.250 -0.031 0.094 0.438 34 L N -1.838 119.380 121.223 -0.009 0.000 2.083 34 L HA -0.418 3.964 4.340 0.070 0.000 0.209 34 L C 1.894 178.872 176.870 0.180 0.000 1.083 34 L CA 3.198 58.083 54.840 0.075 0.000 0.752 34 L CB -0.463 41.614 42.059 0.029 0.000 0.899 34 L HN -0.113 8.097 8.230 -0.034 0.000 0.433 35 E N -0.056 120.201 120.200 0.095 0.000 2.085 35 E HA -0.392 4.149 4.350 0.089 -0.138 0.194 35 E C 2.839 179.468 176.600 0.049 0.000 0.994 35 E CA 3.236 59.679 56.400 0.071 0.000 0.801 35 E CB -0.309 29.410 29.700 0.032 0.000 0.743 35 E HN -0.133 8.181 8.360 0.054 0.079 0.453 36 E N -1.067 119.155 120.200 0.037 0.000 2.338 36 E HA -0.199 4.157 4.350 0.009 0.000 0.197 36 E C 1.471 178.091 176.600 0.033 0.000 1.007 36 E CA 1.895 58.307 56.400 0.020 0.000 0.849 36 E CB -0.140 29.564 29.700 0.006 0.000 0.774 36 E HN -0.407 7.880 8.360 0.032 0.093 0.506 37 R N -3.270 117.282 120.500 0.088 0.000 2.310 37 R HA 0.034 4.422 4.340 0.079 0.000 0.202 37 R C 0.304 176.636 176.300 0.052 0.000 0.933 37 R CA -0.498 55.685 56.100 0.137 0.000 1.054 37 R CB -0.194 30.267 30.300 0.268 0.000 0.985 37 R HN -0.607 7.542 8.270 0.113 0.188 0.489 38 G N -1.870 106.908 108.800 -0.036 0.000 2.179 38 G HA2 -0.294 3.570 3.960 -0.161 0.000 0.220 38 G HA3 -0.294 3.450 3.960 -0.362 0.000 0.220 38 G C -0.328 174.307 174.900 -0.443 0.000 0.990 38 G CA -0.222 44.723 45.100 -0.259 0.000 0.646 38 G HN -0.192 7.922 8.290 0.028 0.193 0.517 39 F N 1.333 121.289 119.950 0.010 0.000 2.395 39 F HA 0.123 4.620 4.527 -0.050 0.000 0.347 39 F C -0.509 175.258 175.800 -0.055 0.000 1.157 39 F CA -0.768 57.222 58.000 -0.016 0.000 1.272 39 F CB -0.789 38.245 39.000 0.057 0.000 1.607 39 F HN -0.283 8.112 8.300 0.235 0.046 0.571 40 D N -0.782 119.618 120.400 -0.001 0.000 2.347 40 D HA -0.090 4.561 4.640 0.017 0.000 0.213 40 D C -0.426 175.844 176.300 -0.051 0.000 0.985 40 D CA 0.415 54.406 54.000 -0.015 0.000 0.879 40 D CB 0.732 41.511 40.800 -0.035 0.000 0.919 40 D HN -0.162 8.160 8.370 -0.080 0.000 0.526 41 K N -3.516 116.804 120.400 -0.134 0.000 2.482 41 K HA 0.334 4.592 4.320 -0.102 0.000 0.257 41 K C -0.829 175.633 176.600 -0.230 0.000 0.969 41 K CA -1.650 54.505 56.287 -0.219 0.000 0.842 41 K CB 4.186 36.437 32.500 -0.415 0.000 1.359 41 K HN -0.865 7.248 8.250 -0.146 0.050 0.441 42 A N 1.730 124.467 122.820 -0.139 0.000 1.902 42 A HA -0.244 4.040 4.320 -0.059 0.000 0.217 42 A C 1.169 178.694 177.584 -0.099 0.000 1.181 42 A CA 3.294 55.283 52.037 -0.080 0.000 0.623 42 A CB -0.034 18.963 19.000 -0.004 0.000 0.818 42 A HN 0.214 8.315 8.150 -0.081 0.000 0.443 43 Y N -5.411 114.875 120.300 -0.024 0.000 2.483 43 Y HA -0.237 4.242 4.550 -0.119 0.000 0.291 43 Y C 1.240 177.157 175.900 0.029 0.000 1.143 43 Y CA 0.456 58.525 58.100 -0.052 0.000 1.289 43 Y CB -1.726 36.694 38.460 -0.067 0.000 0.983 43 Y HN 0.093 8.330 8.280 -0.071 0.000 0.556 44 V N -0.615 119.103 119.914 -0.327 0.000 2.591 44 V HA -0.291 3.910 4.120 0.135 0.000 0.249 44 V C 1.535 177.798 176.094 0.282 0.000 1.053 44 V CA 2.807 65.112 62.300 0.009 0.000 1.068 44 V CB -0.929 30.833 31.823 -0.102 0.000 0.689 44 V HN -0.582 7.173 8.190 -0.648 0.046 0.462 45 V N 0.445 120.473 119.914 0.189 0.000 2.488 45 V HA -0.336 3.735 4.120 -0.083 0.000 0.246 45 V C 1.822 177.914 176.094 -0.004 0.000 1.046 45 V CA 3.657 65.976 62.300 0.031 0.000 1.053 45 V CB -0.343 31.470 31.823 -0.017 0.000 0.679 45 V HN -0.602 7.505 8.190 0.071 0.126 0.458 46 L N 0.507 121.738 121.223 0.013 0.000 2.083 46 L HA -0.335 3.996 4.340 -0.015 0.000 0.209 46 L C 1.480 178.410 176.870 0.101 0.000 1.083 46 L CA 3.251 58.102 54.840 0.018 0.000 0.752 46 L CB -0.571 41.459 42.059 -0.048 0.000 0.899 46 L HN 0.481 8.635 8.230 0.011 0.083 0.433 47 G N -3.095 105.772 108.800 0.111 0.000 2.418 47 G HA2 -0.483 3.539 3.960 0.102 0.000 0.217 47 G HA3 -0.483 3.557 3.960 0.132 0.000 0.217 47 G C 0.788 175.718 174.900 0.050 0.000 1.158 47 G CA 2.140 47.304 45.100 0.107 0.000 0.771 47 G HN -0.399 7.869 8.290 0.130 0.100 0.545 48 Q N 2.835 122.637 119.800 0.003 0.000 2.084 48 Q HA -0.308 3.962 4.340 -0.118 0.000 0.202 48 Q C 1.920 177.851 176.000 -0.115 0.000 0.978 48 Q CA 2.561 58.262 55.803 -0.170 0.000 0.844 48 Q CB -0.454 27.928 28.738 -0.592 0.000 0.898 48 Q HN -0.628 7.579 8.270 0.039 0.086 0.426 49 F N 0.632 120.474 119.950 -0.181 0.000 2.161 49 F HA -0.392 4.066 4.527 -0.116 0.000 0.300 49 F C 1.287 177.021 175.800 -0.110 0.000 1.089 49 F CA 3.261 61.160 58.000 -0.169 0.000 1.282 49 F CB 0.015 38.841 39.000 -0.289 0.000 1.010 49 F HN -0.612 7.740 8.300 0.087 0.000 0.485 50 L N -2.308 118.865 121.223 -0.083 0.000 2.093 50 L HA -0.370 3.821 4.340 -0.248 0.000 0.208 50 L C 2.523 179.306 176.870 -0.146 0.000 1.085 50 L CA 3.175 57.935 54.840 -0.134 0.000 0.755 50 L CB -0.277 41.793 42.059 0.018 0.000 0.904 50 L HN -0.213 7.968 8.230 0.079 0.096 0.435 51 V N -0.146 119.711 119.914 -0.095 0.000 2.626 51 V HA -0.360 3.729 4.120 -0.052 0.000 0.252 51 V C 1.182 177.218 176.094 -0.097 0.000 1.067 51 V CA 3.854 66.111 62.300 -0.072 0.000 1.081 51 V CB 0.000 31.798 31.823 -0.042 0.000 0.686 51 V HN 0.101 8.172 8.190 -0.067 0.079 0.468 52 L N -3.823 117.311 121.223 -0.149 0.000 2.653 52 L HA 0.053 4.357 4.340 -0.061 0.000 0.232 52 L C -0.804 175.962 176.870 -0.175 0.000 1.169 52 L CA -0.665 54.105 54.840 -0.117 0.000 0.951 52 L CB -1.171 40.856 42.059 -0.053 0.000 1.181 52 L HN -0.449 7.531 8.230 -0.190 0.136 0.460 53 K N -2.654 117.613 120.400 -0.221 0.000 3.012 53 K HA -0.443 3.752 4.320 -0.209 0.000 0.259 53 K C -1.029 175.396 176.600 -0.291 0.000 0.989 53 K CA 1.037 57.198 56.287 -0.209 0.000 0.728 53 K CB -2.834 29.607 32.500 -0.099 0.000 1.260 53 K HN -0.449 7.491 8.250 -0.205 0.188 0.480 54 K N -9.111 110.909 120.400 -0.633 0.000 3.130 54 K HA -0.461 2.844 4.320 -1.691 0.000 0.282 54 K C -1.047 175.536 176.600 -0.027 0.000 1.145 54 K CA 1.293 57.153 56.287 -0.712 0.000 0.831 54 K CB -1.878 30.392 32.500 -0.384 0.000 1.226 54 K HN -0.380 7.354 8.250 -0.832 0.016 0.478 55 D N 0.471 120.872 120.400 0.001 0.000 2.382 55 D HA -0.099 4.620 4.640 0.131 0.000 0.259 55 D C 0.505 176.982 176.300 0.295 0.000 1.224 55 D CA 0.894 54.977 54.000 0.137 0.000 0.894 55 D CB 0.294 41.141 40.800 0.078 0.000 1.127 55 D HN -0.089 8.040 8.370 -0.110 0.176 0.487 56 E N 5.323 125.669 120.200 0.244 0.000 2.072 56 E HA -0.371 4.162 4.350 0.306 0.000 0.191 56 E C 1.317 177.982 176.600 0.108 0.000 0.985 56 E CA 4.033 60.456 56.400 0.037 0.000 0.801 56 E CB 0.210 29.538 29.700 -0.620 0.000 0.750 56 E HN 0.346 8.810 8.360 0.172 0.000 0.452 57 D N -1.878 118.562 120.400 0.066 0.000 2.144 57 D HA -0.185 4.481 4.640 0.044 0.000 0.200 57 D C 2.227 178.599 176.300 0.119 0.000 0.978 57 D CA 3.174 57.213 54.000 0.066 0.000 0.833 57 D CB -1.005 39.818 40.800 0.037 0.000 0.961 57 D HN 0.367 8.764 8.370 0.045 0.000 0.470 58 L N -1.222 120.090 121.223 0.149 0.000 2.109 58 L HA -0.200 4.217 4.340 0.129 0.000 0.207 58 L C 2.224 179.246 176.870 0.254 0.000 1.086 58 L CA 2.511 57.450 54.840 0.165 0.000 0.760 58 L CB -0.016 42.123 42.059 0.133 0.000 0.910 58 L HN -0.599 7.715 8.230 0.140 0.000 0.437 59 F N 0.301 120.364 119.950 0.189 0.000 2.102 59 F HA -0.438 4.239 4.527 0.250 0.000 0.298 59 F C 1.379 177.371 175.800 0.321 0.000 1.105 59 F CA 3.752 61.924 58.000 0.286 0.000 1.239 59 F CB 0.131 39.385 39.000 0.423 0.000 0.991 59 F HN -0.032 8.532 8.300 0.440 0.000 0.474 60 R N -1.928 118.704 120.500 0.221 0.000 2.073 60 R HA -0.542 3.790 4.340 -0.015 0.000 0.234 60 R C 2.127 178.417 176.300 -0.017 0.000 1.134 60 R CA 4.113 60.245 56.100 0.054 0.000 0.952 60 R CB -0.366 29.985 30.300 0.086 0.000 0.850 60 R HN 0.183 8.664 8.270 0.351 0.000 0.433 61 E N -0.360 119.863 120.200 0.038 0.000 2.110 61 E HA -0.327 4.010 4.350 -0.022 0.000 0.193 61 E C 2.065 178.663 176.600 -0.004 0.000 0.988 61 E CA 2.770 59.178 56.400 0.013 0.000 0.804 61 E CB -0.216 29.511 29.700 0.046 0.000 0.745 61 E HN -0.562 7.848 8.360 0.083 0.000 0.458 62 W N 1.058 122.268 121.300 -0.151 0.000 2.354 62 W HA -0.347 4.248 4.660 -0.108 0.000 0.315 62 W C 1.861 178.226 176.519 -0.256 0.000 1.206 62 W CA 4.189 61.427 57.345 -0.179 0.000 1.290 62 W CB -0.074 29.273 29.460 -0.188 0.000 1.152 62 W HN -0.224 7.984 8.180 0.195 0.089 0.489 63 L N -0.719 120.256 121.223 -0.414 0.000 2.005 63 L HA -0.393 3.129 4.340 -1.364 0.000 0.207 63 L C 1.794 178.369 176.870 -0.492 0.000 1.072 63 L CA 3.421 57.830 54.840 -0.718 0.000 0.744 63 L CB -0.359 41.445 42.059 -0.425 0.000 0.895 63 L HN -0.254 7.881 8.230 -0.158 0.000 0.433 64 K N -0.705 119.519 120.400 -0.293 0.000 2.026 64 K HA -0.411 3.890 4.320 -0.191 -0.096 0.208 64 K C 2.035 178.506 176.600 -0.214 0.000 1.048 64 K CA 3.613 59.778 56.287 -0.203 0.000 0.929 64 K CB -0.317 32.110 32.500 -0.121 0.000 0.713 64 K HN -0.255 7.851 8.250 -0.239 0.000 0.439 65 D N -3.383 116.888 120.400 -0.216 0.000 2.219 65 D HA -0.174 4.384 4.640 -0.136 0.000 0.205 65 D C 1.447 177.594 176.300 -0.255 0.000 0.970 65 D CA 2.721 56.611 54.000 -0.183 0.000 0.851 65 D CB -0.019 40.704 40.800 -0.128 0.000 0.943 65 D HN 0.008 8.145 8.370 -0.206 0.110 0.488 66 T N -1.221 113.072 114.554 -0.435 0.000 2.896 66 T HA -0.074 4.068 4.350 -0.346 0.000 0.263 66 T C 0.713 175.201 174.700 -0.355 0.000 1.050 66 T CA 3.585 65.390 62.100 -0.492 0.000 1.140 66 T CB 0.696 68.968 68.868 -0.994 0.000 0.877 66 T HN -0.056 7.742 8.240 -0.538 0.119 0.457 67 C N -5.918 113.179 119.300 -0.339 0.000 3.685 67 C HA 0.431 4.781 4.460 -0.183 0.000 0.513 67 C C -0.046 174.845 174.990 -0.166 0.000 1.448 67 C CA -1.514 57.368 59.018 -0.226 0.000 2.275 67 C CB 3.102 30.699 27.740 -0.239 0.000 3.373 67 C HN 0.170 8.167 8.230 -0.388 0.000 0.627 68 G N 0.566 109.263 108.800 -0.172 0.000 2.154 68 G HA2 -0.365 3.605 3.960 -0.114 0.000 0.186 68 G HA3 -0.365 3.536 3.960 -0.099 0.000 0.186 68 G C -0.948 173.889 174.900 -0.106 0.000 1.000 68 G CA -0.240 44.788 45.100 -0.120 0.000 0.664 68 G HN -0.274 7.790 8.290 -0.219 0.094 0.513 69 A N -0.864 121.878 122.820 -0.129 0.000 2.547 69 A HA -0.129 4.246 4.320 -0.080 -0.103 0.233 69 A C -1.046 176.496 177.584 -0.070 0.000 1.067 69 A CA 0.595 52.574 52.037 -0.096 0.000 0.763 69 A CB 0.800 19.733 19.000 -0.111 0.000 1.007 69 A HN -0.793 7.253 8.150 -0.173 0.000 0.506 70 N N -0.556 118.116 118.700 -0.046 0.000 2.434 70 N HA -0.066 4.652 4.740 -0.037 0.000 0.266 70 N C 1.136 176.633 175.510 -0.021 0.000 1.223 70 N CA -0.685 52.346 53.050 -0.033 0.000 0.972 70 N CB 1.041 39.514 38.487 -0.024 0.000 1.207 70 N HN -0.124 8.397 8.380 -0.042 -0.165 0.525 71 A N 1.401 124.212 122.820 -0.015 0.000 2.019 71 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 71 A C 1.695 179.284 177.584 0.009 0.000 1.164 71 A CA 3.236 55.271 52.037 -0.003 0.000 0.644 71 A CB -0.229 18.767 19.000 -0.006 0.000 0.805 71 A HN 0.547 8.686 8.150 -0.018 0.000 0.449 72 K N -2.600 117.803 120.400 0.004 0.000 2.062 72 K HA -0.342 3.987 4.320 0.014 0.000 0.205 72 K C 2.404 179.017 176.600 0.022 0.000 1.051 72 K CA 3.267 59.560 56.287 0.011 0.000 0.941 72 K CB -0.402 32.099 32.500 0.002 0.000 0.719 72 K HN 0.122 8.347 8.250 -0.003 0.023 0.440 73 Q N -2.034 117.775 119.800 0.015 0.000 2.119 73 Q HA -0.267 4.086 4.340 0.022 0.000 0.201 73 Q C 2.417 178.452 176.000 0.059 0.000 0.972 73 Q CA 3.421 59.237 55.803 0.022 0.000 0.847 73 Q CB -0.027 28.709 28.738 -0.003 0.000 0.903 73 Q HN -0.350 7.922 8.270 0.003 0.000 0.433 74 S N 0.124 115.863 115.700 0.065 0.000 2.383 74 S HA -0.281 4.292 4.470 0.171 0.000 0.227 74 S C 1.699 176.433 174.600 0.223 0.000 1.026 74 S CA 3.443 61.728 58.200 0.143 0.000 0.981 74 S CB -0.740 62.515 63.200 0.092 0.000 0.818 74 S HN -0.231 8.099 8.310 0.034 0.000 0.472 75 R N 1.475 122.059 120.500 0.139 0.000 2.096 75 R HA -0.322 4.117 4.340 0.166 0.000 0.235 75 R C 2.168 178.568 176.300 0.166 0.000 1.127 75 R CA 3.743 59.928 56.100 0.142 0.000 0.968 75 R CB -0.316 30.025 30.300 0.068 0.000 0.861 75 R HN -0.764 7.560 8.270 0.089 0.000 0.440 76 D N -0.574 119.896 120.400 0.117 0.000 2.144 76 D HA -0.140 4.540 4.640 0.068 0.000 0.200 76 D C 2.262 178.627 176.300 0.109 0.000 0.978 76 D CA 3.115 57.169 54.000 0.089 0.000 0.833 76 D CB -0.449 40.381 40.800 0.051 0.000 0.961 76 D HN -0.642 7.780 8.370 0.095 0.005 0.470 77 C N -0.042 119.347 119.300 0.149 0.000 2.446 77 C HA -0.290 4.168 4.460 -0.004 0.000 0.277 77 C C 1.953 176.947 174.990 0.007 0.000 1.275 77 C CA 4.667 63.756 59.018 0.118 0.000 1.727 77 C CB 0.229 28.157 27.740 0.313 0.000 2.010 77 C HN -0.721 7.617 8.230 0.180 0.000 0.486 78 F N 1.823 121.777 119.950 0.008 0.000 2.051 78 F HA -0.447 3.689 4.527 -0.651 0.000 0.296 78 F C 1.548 177.228 175.800 -0.200 0.000 1.122 78 F CA 4.673 62.543 58.000 -0.215 0.000 1.201 78 F CB 0.002 39.030 39.000 0.046 0.000 0.978 78 F HN 0.197 8.761 8.300 0.440 0.000 0.472 79 G N -2.989 105.916 108.800 0.175 0.000 2.432 79 G HA2 -0.432 3.560 3.960 0.053 0.000 0.219 79 G HA3 -0.432 3.640 3.960 0.187 0.000 0.219 79 G C 0.859 175.775 174.900 0.027 0.000 1.135 79 G CA 2.193 47.353 45.100 0.099 0.000 0.767 79 G HN -0.105 8.402 8.290 0.362 0.000 0.550 80 C N 2.759 122.076 119.300 0.029 0.000 2.453 80 C HA -0.232 4.344 4.460 0.192 0.000 0.277 80 C C 1.630 176.527 174.990 -0.155 0.000 1.262 80 C CA 1.673 60.707 59.018 0.027 0.000 1.718 80 C CB -0.941 26.792 27.740 -0.012 0.000 2.031 80 C HN -0.083 8.069 8.230 0.029 0.095 0.480 81 L N -0.611 120.370 121.223 -0.402 0.000 2.093 81 L HA -0.421 3.741 4.340 -0.296 0.000 0.208 81 L C 2.037 178.592 176.870 -0.525 0.000 1.085 81 L CA 2.993 57.492 54.840 -0.568 0.000 0.755 81 L CB -0.566 40.822 42.059 -1.118 0.000 0.904 81 L HN 0.422 8.271 8.230 -0.445 0.114 0.435 82 R N -0.652 119.433 120.500 -0.690 0.000 2.081 82 R HA -0.451 3.745 4.340 -0.241 0.000 0.235 82 R C 2.023 178.281 176.300 -0.071 0.000 1.131 82 R CA 3.699 59.574 56.100 -0.374 0.000 0.960 82 R CB -0.103 29.908 30.300 -0.482 0.000 0.856 82 R HN 0.488 8.157 8.270 -0.818 0.110 0.436 83 E N -0.654 119.534 120.200 -0.019 0.000 2.106 83 E HA -0.285 4.243 4.350 0.036 -0.156 0.192 83 E C 1.956 178.633 176.600 0.128 0.000 0.984 83 E CA 2.424 58.860 56.400 0.061 0.000 0.806 83 E CB -0.225 29.530 29.700 0.093 0.000 0.750 83 E HN -0.202 8.113 8.360 -0.062 0.007 0.458 84 W N 0.914 122.255 121.300 0.067 0.000 2.358 84 W HA -0.341 4.505 4.660 0.311 0.000 0.303 84 W C 1.356 178.022 176.519 0.245 0.000 1.208 84 W CA 4.499 61.993 57.345 0.248 0.000 1.274 84 W CB 0.146 29.820 29.460 0.356 0.000 1.138 84 W HN -0.454 7.914 8.180 0.313 0.000 0.515 85 C N -1.953 117.600 119.300 0.422 0.000 2.429 85 C HA -0.545 4.113 4.460 0.331 0.000 0.277 85 C C 2.364 177.353 174.990 -0.002 0.000 1.262 85 C CA 5.610 64.787 59.018 0.265 0.000 1.733 85 C CB -1.040 26.890 27.740 0.316 0.000 2.010 85 C HN -0.080 8.403 8.230 0.421 0.000 0.483 86 D N 0.499 120.888 120.400 -0.018 0.000 2.182 86 D HA -0.225 4.382 4.640 -0.056 0.000 0.201 86 D C 0.951 177.122 176.300 -0.215 0.000 0.986 86 D CA 3.217 57.167 54.000 -0.083 0.000 0.847 86 D CB -0.663 40.107 40.800 -0.051 0.000 0.942 86 D HN -0.372 7.931 8.370 0.037 0.089 0.467 87 A N -2.787 119.813 122.820 -0.367 0.000 1.997 87 A HA -0.025 3.993 4.320 -0.503 0.000 0.212 87 A C 0.862 177.861 177.584 -0.977 0.000 1.178 87 A CA 1.735 53.367 52.037 -0.676 0.000 0.698 87 A CB 0.881 19.360 19.000 -0.867 0.000 0.842 87 A HN -0.598 7.236 8.150 -0.307 0.132 0.458 88 F N -4.167 115.326 119.950 -0.762 0.000 2.682 88 F HA 0.246 4.439 4.527 -0.555 0.000 0.308 88 F C -0.254 175.275 175.800 -0.452 0.000 1.093 88 F CA 0.110 57.608 58.000 -0.836 0.000 1.244 88 F CB 2.059 39.898 39.000 -1.935 0.000 1.052 88 F HN 0.165 7.915 8.300 -0.742 0.104 0.573 89 L N 0.000 121.132 121.223 -0.152 0.000 2.949 89 L HA 0.000 4.350 4.340 0.016 0.000 0.249 89 L CA 0.000 54.843 54.840 0.005 0.000 0.813 89 L CB 0.000 42.150 42.059 0.151 0.000 0.961 89 L HN 0.000 7.998 8.230 -0.219 0.101 0.502