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 1wy8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMWI QVRTIDGSKT CTIEDVSRKA TIEELRERVW ALFDVRPECQ DATA SEQUENCE RLFYRGKQLE NGYTLFDYDV GLNDIIQLLV RPDSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.893 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 3.313 119.008 115.700 -0.009 0.000 2.423 2 S HA 0.063 4.525 4.470 -0.014 0.000 0.302 2 S C -0.543 174.051 174.600 -0.010 0.000 1.143 2 S CA 0.178 58.372 58.200 -0.010 0.000 1.080 2 S CB 0.140 63.337 63.200 -0.006 0.000 1.081 2 S HN 0.022 8.329 8.310 -0.006 0.000 0.522 3 S N 5.009 120.700 115.700 -0.015 0.000 2.654 3 S HA 0.242 4.706 4.470 -0.009 0.000 0.283 3 S C -0.584 174.008 174.600 -0.014 0.000 1.180 3 S CA -0.294 57.898 58.200 -0.014 0.000 1.021 3 S CB 1.006 64.195 63.200 -0.018 0.000 1.018 3 S HN 0.013 8.311 8.310 -0.021 0.000 0.532 4 G N 0.981 109.775 108.800 -0.010 0.000 2.496 4 G HA2 -0.009 3.943 3.960 -0.012 0.000 0.220 4 G HA3 -0.009 3.945 3.960 -0.009 0.000 0.220 4 G C -0.151 174.750 174.900 0.002 0.000 3.253 4 G CA -0.328 44.768 45.100 -0.008 0.000 0.843 4 G HN -0.161 8.125 8.290 -0.007 0.000 0.512 5 S N 0.706 116.408 115.700 0.003 0.000 2.380 5 S HA -0.210 4.266 4.470 0.011 0.000 0.229 5 S C 0.549 175.162 174.600 0.022 0.000 1.050 5 S CA 1.751 59.958 58.200 0.011 0.000 1.100 5 S CB 0.422 63.629 63.200 0.011 0.000 0.984 5 S HN 0.065 8.374 8.310 -0.001 0.000 0.434 6 S N 0.064 115.777 115.700 0.022 0.000 2.554 6 S HA 0.138 4.643 4.470 0.058 0.000 0.278 6 S C -1.127 173.494 174.600 0.034 0.000 1.242 6 S CA -0.545 57.679 58.200 0.041 0.000 1.051 6 S CB 0.945 64.169 63.200 0.041 0.000 0.986 6 S HN -0.502 7.815 8.310 0.012 0.000 0.502 7 G N 2.350 111.192 108.800 0.070 0.000 2.488 7 G HA2 0.534 4.512 3.960 0.030 0.000 0.318 7 G HA3 0.534 4.550 3.960 0.093 0.000 0.318 7 G C -2.073 172.853 174.900 0.044 0.000 1.188 7 G CA -1.039 44.100 45.100 0.064 0.000 0.944 7 G HN 0.064 8.417 8.290 0.105 0.000 0.495 8 M N 0.448 120.052 119.600 0.007 0.000 2.508 8 M HA 0.410 4.707 4.480 -0.306 0.000 0.327 8 M C -1.854 174.474 176.300 0.046 0.000 1.160 8 M CA -0.545 54.687 55.300 -0.115 0.000 0.980 8 M CB 3.291 35.807 32.600 -0.140 0.000 1.693 8 M HN 0.164 8.443 8.290 0.025 0.027 0.452 9 W N 1.026 122.334 121.300 0.014 0.000 2.962 9 W HA 1.044 5.909 4.660 0.016 -0.196 0.341 9 W C -2.645 173.885 176.519 0.019 0.000 1.155 9 W CA -2.696 54.659 57.345 0.017 0.000 1.165 9 W CB 2.718 32.190 29.460 0.020 0.000 1.435 9 W HN -0.181 7.590 8.180 -0.683 0.000 0.546 10 I N -6.280 114.485 120.570 0.324 0.000 3.095 10 I HA 0.603 4.904 4.170 0.219 0.000 0.310 10 I C -2.124 174.131 176.117 0.231 0.000 1.196 10 I CA -2.163 59.267 61.300 0.218 0.000 0.985 10 I CB 4.143 42.191 38.000 0.080 0.000 1.250 10 I HN 0.129 8.534 8.210 0.325 0.000 0.446 11 Q N 1.794 121.709 119.800 0.192 0.000 2.372 11 Q HA 0.522 5.182 4.340 0.171 -0.218 0.259 11 Q C -0.585 175.502 176.000 0.145 0.000 0.993 11 Q CA -1.582 54.323 55.803 0.169 0.000 0.854 11 Q CB 1.589 30.424 28.738 0.162 0.000 1.231 11 Q HN 0.050 8.424 8.270 0.174 0.000 0.462 12 V N 6.684 126.691 119.914 0.154 0.000 2.284 12 V HA 0.121 4.290 4.120 0.081 0.000 0.260 12 V C -0.921 175.253 176.094 0.133 0.000 1.084 12 V CA -0.511 61.859 62.300 0.116 0.000 0.894 12 V CB -0.752 31.130 31.823 0.098 0.000 1.119 12 V HN -0.167 8.132 8.190 0.181 0.000 0.484 13 R N 8.239 128.802 120.500 0.105 0.000 2.368 13 R HA 0.448 5.028 4.340 0.157 -0.146 0.302 13 R C -0.217 176.118 176.300 0.058 0.000 1.002 13 R CA -1.826 54.339 56.100 0.109 0.000 0.929 13 R CB 2.855 33.218 30.300 0.104 0.000 1.073 13 R HN -0.252 8.079 8.270 0.101 0.000 0.464 14 T N 3.783 118.377 114.554 0.066 0.000 2.834 14 T HA 0.016 4.515 4.350 -0.024 -0.164 0.298 14 T C 1.285 176.013 174.700 0.046 0.000 0.966 14 T CA -0.195 61.925 62.100 0.032 0.000 1.141 14 T CB 0.438 69.347 68.868 0.067 0.000 0.905 14 T HN -0.131 8.182 8.240 0.122 0.000 0.535 15 I N 6.332 126.928 120.570 0.043 0.000 2.182 15 I HA -0.516 3.835 4.170 0.039 -0.157 0.248 15 I C 0.528 176.659 176.117 0.024 0.000 1.073 15 I CA 3.407 64.728 61.300 0.034 0.000 1.335 15 I CB 0.236 38.248 38.000 0.020 0.000 1.031 15 I HN 0.553 8.695 8.210 0.042 0.093 0.420 16 D N -2.049 118.368 120.400 0.029 0.000 2.097 16 D HA -0.203 4.447 4.640 0.017 0.000 0.195 16 D C 0.807 177.128 176.300 0.035 0.000 0.989 16 D CA 1.363 55.379 54.000 0.028 0.000 0.827 16 D CB 0.826 41.647 40.800 0.033 0.000 0.966 16 D HN 0.088 8.467 8.370 0.033 0.010 0.456 17 G N -1.520 107.309 108.800 0.049 0.000 2.970 17 G HA2 -0.227 3.800 3.960 0.065 0.000 0.249 17 G HA3 -0.227 3.760 3.960 0.044 0.000 0.249 17 G C -0.119 174.815 174.900 0.057 0.000 1.113 17 G CA 0.153 45.285 45.100 0.054 0.000 1.119 17 G HN -0.624 7.615 8.290 0.057 0.085 0.552 18 S N 0.668 116.413 115.700 0.075 0.000 2.930 18 S HA 0.107 4.609 4.470 0.054 0.000 0.253 18 S C -0.632 174.017 174.600 0.082 0.000 1.083 18 S CA 0.780 59.023 58.200 0.070 0.000 0.836 18 S CB 2.499 65.741 63.200 0.070 0.000 0.814 18 S HN 0.008 8.374 8.310 0.093 0.000 0.467 19 K N 2.833 123.308 120.400 0.126 0.000 2.464 19 K HA 0.233 4.604 4.320 0.085 0.000 0.253 19 K C -2.301 174.422 176.600 0.205 0.000 0.933 19 K CA -0.209 56.160 56.287 0.136 0.000 0.801 19 K CB 2.130 34.707 32.500 0.128 0.000 1.271 19 K HN -0.719 7.621 8.250 0.150 0.000 0.430 20 T N 4.738 119.384 114.554 0.152 0.000 2.886 20 T HA 0.508 5.191 4.350 0.274 -0.168 0.292 20 T C -0.496 174.293 174.700 0.148 0.000 1.012 20 T CA -0.640 61.571 62.100 0.185 0.000 0.982 20 T CB 1.721 70.664 68.868 0.125 0.000 1.018 20 T HN 0.032 8.327 8.240 0.092 0.000 0.451 21 C N 4.799 124.232 119.300 0.221 0.000 2.668 21 C HA 0.600 5.093 4.460 0.055 0.000 0.355 21 C C -1.411 173.660 174.990 0.135 0.000 1.277 21 C CA -2.591 56.511 59.018 0.139 0.000 1.787 21 C CB 3.201 31.039 27.740 0.165 0.000 2.233 21 C HN 0.255 8.678 8.230 0.322 0.000 0.495 22 T N 3.707 118.315 114.554 0.090 0.000 3.141 22 T HA 0.389 5.055 4.350 0.138 -0.234 0.377 22 T C -0.820 173.942 174.700 0.103 0.000 1.258 22 T CA -0.453 61.702 62.100 0.091 0.000 1.263 22 T CB 0.674 69.545 68.868 0.004 0.000 1.066 22 T HN 0.025 8.300 8.240 0.057 0.000 0.546 23 I N 6.113 126.768 120.570 0.143 0.000 2.598 23 I HA -0.154 4.078 4.170 0.103 0.000 0.284 23 I C -0.624 175.590 176.117 0.163 0.000 1.140 23 I CA -0.307 61.071 61.300 0.130 0.000 1.420 23 I CB -0.263 37.810 38.000 0.121 0.000 1.387 23 I HN -0.189 8.117 8.210 0.160 0.000 0.553 24 E N 6.228 126.507 120.200 0.130 0.000 2.396 24 E HA 0.173 4.801 4.350 0.251 -0.127 0.251 24 E C -0.547 176.120 176.600 0.112 0.000 0.949 24 E CA -1.295 55.202 56.400 0.162 0.000 0.834 24 E CB 2.611 32.386 29.700 0.125 0.000 1.309 24 E HN 0.047 8.463 8.360 0.093 0.000 0.405 25 D N -2.806 117.661 120.400 0.112 0.000 2.716 25 D HA -0.256 4.426 4.640 0.070 0.000 0.239 25 D C -1.738 174.595 176.300 0.053 0.000 1.125 25 D CA 1.367 55.409 54.000 0.071 0.000 0.681 25 D CB -0.993 39.836 40.800 0.049 0.000 1.070 25 D HN 0.226 8.685 8.370 0.148 0.000 0.432 26 V N -1.670 118.277 119.914 0.055 0.000 2.581 26 V HA 0.178 4.311 4.120 0.021 0.000 0.303 26 V C -0.941 175.157 176.094 0.006 0.000 1.041 26 V CA -2.039 60.276 62.300 0.025 0.000 0.907 26 V CB 2.386 34.221 31.823 0.020 0.000 0.994 26 V HN -0.325 7.976 8.190 0.076 -0.065 0.442 27 S N 2.014 117.714 115.700 0.000 0.000 2.578 27 S HA 0.273 4.737 4.470 -0.010 0.000 0.301 27 S C 1.402 176.002 174.600 0.000 0.000 1.091 27 S CA -1.967 56.230 58.200 -0.004 0.000 1.032 27 S CB 2.216 65.416 63.200 -0.001 0.000 1.064 27 S HN 0.219 8.530 8.310 0.002 0.000 0.508 28 R N 4.019 124.518 120.500 -0.002 0.000 2.120 28 R HA -0.229 4.130 4.340 0.030 0.000 0.234 28 R C 0.439 176.781 176.300 0.071 0.000 1.123 28 R CA 3.007 59.123 56.100 0.026 0.000 0.975 28 R CB -0.011 30.292 30.300 0.005 0.000 0.866 28 R HN 0.523 8.785 8.270 -0.014 0.000 0.446 29 K N -2.924 117.498 120.400 0.036 0.000 2.498 29 K HA 0.082 4.484 4.320 0.136 0.000 0.207 29 K C -1.246 175.384 176.600 0.051 0.000 1.033 29 K CA -1.219 55.104 56.287 0.061 0.000 1.138 29 K CB -0.160 32.341 32.500 0.001 0.000 0.860 29 K HN -0.280 7.952 8.250 0.007 0.022 0.490 30 A N 2.027 124.868 122.820 0.035 0.000 2.362 30 A HA 0.120 4.443 4.320 0.006 0.000 0.276 30 A C -0.526 177.053 177.584 -0.010 0.000 1.153 30 A CA -0.564 51.478 52.037 0.008 0.000 0.813 30 A CB 0.872 19.870 19.000 -0.003 0.000 1.081 30 A HN -0.484 7.500 8.150 0.037 0.188 0.507 31 T N 2.545 117.081 114.554 -0.030 0.000 2.903 31 T HA -0.115 4.351 4.350 -0.087 -0.168 0.314 31 T C 1.107 175.709 174.700 -0.165 0.000 1.078 31 T CA -0.522 61.525 62.100 -0.089 0.000 1.114 31 T CB 0.515 69.340 68.868 -0.072 0.000 0.987 31 T HN 0.172 8.401 8.240 -0.018 0.000 0.548 32 I N 1.891 122.265 120.570 -0.326 0.000 2.315 32 I HA -0.404 3.588 4.170 -0.297 0.000 0.248 32 I C 1.607 177.587 176.117 -0.227 0.000 1.117 32 I CA 1.450 62.529 61.300 -0.369 0.000 1.404 32 I CB -1.427 36.167 38.000 -0.676 0.000 1.071 32 I HN 0.404 8.358 8.210 -0.427 0.000 0.419 33 E N -0.081 120.004 120.200 -0.192 0.000 2.130 33 E HA -0.467 3.812 4.350 -0.118 0.000 0.196 33 E C 2.138 178.706 176.600 -0.054 0.000 0.998 33 E CA 3.911 60.245 56.400 -0.111 0.000 0.806 33 E CB -0.476 29.174 29.700 -0.083 0.000 0.738 33 E HN 0.459 8.687 8.360 -0.221 0.000 0.459 34 E N -2.730 117.438 120.200 -0.052 0.000 2.152 34 E HA -0.209 4.367 4.350 0.007 -0.222 0.192 34 E C 2.347 178.943 176.600 -0.006 0.000 0.983 34 E CA 2.332 58.723 56.400 -0.016 0.000 0.818 34 E CB -0.306 29.383 29.700 -0.018 0.000 0.758 34 E HN -0.615 7.682 8.360 -0.077 0.016 0.467 35 L N -0.681 120.519 121.223 -0.039 0.000 1.976 35 L HA -0.349 3.989 4.340 -0.003 0.000 0.209 35 L C 2.158 179.033 176.870 0.008 0.000 1.071 35 L CA 2.774 57.598 54.840 -0.026 0.000 0.746 35 L CB -0.874 41.142 42.059 -0.073 0.000 0.890 35 L HN -0.229 7.820 8.230 -0.076 0.135 0.432 36 R N -1.935 118.555 120.500 -0.015 0.000 2.134 36 R HA -0.542 3.799 4.340 0.003 0.000 0.248 36 R C 2.231 178.619 176.300 0.147 0.000 1.143 36 R CA 3.783 59.897 56.100 0.023 0.000 0.957 36 R CB -0.546 29.736 30.300 -0.030 0.000 0.867 36 R HN -0.250 7.983 8.270 -0.062 0.000 0.441 37 E N -1.786 118.514 120.200 0.167 0.000 2.136 37 E HA -0.439 4.173 4.350 0.437 0.000 0.208 37 E C 2.583 179.290 176.600 0.179 0.000 1.035 37 E CA 3.018 59.559 56.400 0.235 0.000 0.838 37 E CB -0.552 29.225 29.700 0.128 0.000 0.748 37 E HN -0.579 7.845 8.360 0.105 -0.000 0.459 38 R N -2.322 118.251 120.500 0.122 0.000 2.088 38 R HA -0.270 4.115 4.340 0.075 0.000 0.232 38 R C 2.486 178.897 176.300 0.185 0.000 1.136 38 R CA 2.364 58.531 56.100 0.112 0.000 0.926 38 R CB -0.663 29.693 30.300 0.093 0.000 0.837 38 R HN -0.263 7.973 8.270 0.097 0.093 0.429 39 V N -1.197 118.844 119.914 0.212 0.000 2.660 39 V HA -0.282 4.122 4.120 0.473 0.000 0.257 39 V C 2.398 178.728 176.094 0.393 0.000 1.088 39 V CA 4.123 66.606 62.300 0.304 0.000 1.106 39 V CB -0.770 31.109 31.823 0.092 0.000 0.686 39 V HN -0.671 7.611 8.190 0.153 0.000 0.481 40 W N 0.820 122.178 121.300 0.096 0.000 2.658 40 W HA 0.062 5.116 4.660 0.089 -0.341 0.263 40 W C -0.092 176.474 176.519 0.079 0.000 1.274 40 W CA 0.514 57.905 57.345 0.076 0.000 1.343 40 W CB -0.605 28.872 29.460 0.029 0.000 1.106 40 W HN 0.398 8.651 8.180 0.375 0.152 0.615 41 A N -2.234 120.639 122.820 0.088 0.000 2.044 41 A HA -0.087 4.093 4.320 -0.234 0.000 0.213 41 A C 1.129 178.711 177.584 -0.003 0.000 1.169 41 A CA 1.899 53.888 52.037 -0.081 0.000 0.724 41 A CB -0.152 18.786 19.000 -0.102 0.000 0.840 41 A HN -0.004 8.069 8.150 0.169 0.179 0.463 42 L N -3.258 118.016 121.223 0.085 0.000 2.130 42 L HA -0.080 4.216 4.340 -0.074 0.000 0.200 42 L C 1.250 178.071 176.870 -0.081 0.000 1.075 42 L CA 3.059 57.886 54.840 -0.022 0.000 0.768 42 L CB 0.755 42.794 42.059 -0.032 0.000 0.933 42 L HN -0.243 8.095 8.230 0.181 0.000 0.451 43 F N -3.834 116.160 119.950 0.074 0.000 2.811 43 F HA -0.085 4.479 4.527 0.060 0.000 0.301 43 F C -0.050 175.817 175.800 0.112 0.000 1.151 43 F CA 0.165 58.214 58.000 0.082 0.000 1.412 43 F CB 0.385 39.436 39.000 0.085 0.000 1.113 43 F HN -0.621 8.026 8.300 0.578 0.000 0.579 44 D N -0.572 119.997 120.400 0.281 0.000 2.708 44 D HA -0.342 4.616 4.640 0.216 -0.188 0.236 44 D C -1.638 174.900 176.300 0.397 0.000 1.146 44 D CA 1.075 55.234 54.000 0.265 0.000 0.662 44 D CB -1.393 39.490 40.800 0.139 0.000 1.059 44 D HN 0.097 8.617 8.370 0.243 -0.004 0.428 45 V N -2.128 118.094 119.914 0.515 0.000 2.531 45 V HA 0.081 4.323 4.120 0.204 0.000 0.301 45 V C -0.682 175.368 176.094 -0.073 0.000 1.034 45 V CA -2.176 60.278 62.300 0.256 0.000 0.865 45 V CB 3.016 34.919 31.823 0.134 0.000 0.995 45 V HN -0.791 7.745 8.190 0.585 0.005 0.424 46 R N 6.665 126.874 120.500 -0.485 0.000 2.705 46 R HA -0.129 2.508 4.340 -2.838 0.000 0.264 46 R C -0.685 175.106 176.300 -0.848 0.000 0.988 46 R CA 1.072 56.427 56.100 -1.242 0.000 1.103 46 R CB -0.689 29.211 30.300 -0.667 0.000 0.950 46 R HN 0.600 8.764 8.270 -0.176 0.000 0.427 47 P HA -0.092 4.168 4.420 -0.267 0.000 0.226 47 P C -0.371 176.746 177.300 -0.305 0.000 1.153 47 P CA 2.261 65.109 63.100 -0.421 0.000 0.777 47 P CB 0.342 31.842 31.700 -0.335 0.000 0.794 48 E N -4.814 115.188 120.200 -0.329 0.000 2.307 48 E HA -0.130 4.108 4.350 -0.186 0.000 0.195 48 E C 1.620 178.116 176.600 -0.174 0.000 0.975 48 E CA 2.286 58.556 56.400 -0.217 0.000 0.878 48 E CB -0.784 28.800 29.700 -0.193 0.000 0.845 48 E HN 0.129 8.167 8.360 -0.443 0.056 0.488 49 C N -1.388 117.795 119.300 -0.195 0.000 2.475 49 C HA -0.117 4.285 4.460 -0.095 0.000 0.279 49 C C 0.028 174.956 174.990 -0.103 0.000 1.322 49 C CA 1.161 60.103 59.018 -0.126 0.000 1.734 49 C CB -0.200 27.470 27.740 -0.116 0.000 2.005 49 C HN -0.094 7.878 8.230 -0.272 0.095 0.495 50 Q N -0.131 119.589 119.800 -0.133 0.000 2.288 50 Q HA -0.072 4.214 4.340 -0.089 0.000 0.258 50 Q C -1.075 174.844 176.000 -0.135 0.000 0.957 50 Q CA -0.299 55.432 55.803 -0.119 0.000 0.919 50 Q CB -0.007 28.651 28.738 -0.132 0.000 1.185 50 Q HN -0.503 7.660 8.270 -0.179 0.000 0.408 51 R N 2.604 123.039 120.500 -0.108 0.000 2.532 51 R HA 0.285 4.476 4.340 -0.247 0.000 0.295 51 R C -1.537 174.618 176.300 -0.242 0.000 0.968 51 R CA -2.722 53.263 56.100 -0.192 0.000 0.916 51 R CB 2.007 32.256 30.300 -0.086 0.000 1.124 51 R HN 0.693 8.790 8.270 -0.058 0.138 0.463 52 L N 2.688 123.659 121.223 -0.421 0.000 2.333 52 L HA 0.609 5.045 4.340 -0.122 -0.170 0.280 52 L C -1.093 175.500 176.870 -0.460 0.000 1.004 52 L CA -0.507 54.159 54.840 -0.290 0.000 0.820 52 L CB 2.247 44.191 42.059 -0.191 0.000 1.247 52 L HN 0.407 8.342 8.230 -0.492 0.000 0.416 53 F N 2.587 122.576 119.950 0.066 0.000 2.520 53 F HA 0.278 4.879 4.527 0.124 0.000 0.322 53 F C -1.902 174.014 175.800 0.194 0.000 1.103 53 F CA -1.360 56.705 58.000 0.108 0.000 0.926 53 F CB 3.902 42.939 39.000 0.061 0.000 1.154 53 F HN 0.730 9.152 8.300 0.202 0.000 0.453 54 Y N 0.586 121.026 120.300 0.233 0.000 2.421 54 Y HA 0.404 5.041 4.550 0.144 0.000 0.339 54 Y C -0.145 175.842 175.900 0.144 0.000 0.996 54 Y CA -1.016 57.183 58.100 0.164 0.000 1.046 54 Y CB 3.343 41.892 38.460 0.149 0.000 1.226 54 Y HN -0.122 8.413 8.280 0.425 0.000 0.445 55 R N 6.557 126.770 120.500 -0.479 0.000 3.405 55 R HA -0.428 3.711 4.340 -0.334 0.000 0.258 55 R C -0.231 176.000 176.300 -0.116 0.000 1.030 55 R CA 0.732 56.604 56.100 -0.381 0.000 0.691 55 R CB -1.622 28.365 30.300 -0.522 0.000 1.093 55 R HN 0.938 8.885 8.270 -0.538 0.000 0.448 56 G N -4.701 104.087 108.800 -0.020 0.000 2.249 56 G HA2 -0.377 3.598 3.960 0.025 0.000 0.273 56 G HA3 -0.377 3.573 3.960 -0.017 0.000 0.273 56 G C -1.254 173.704 174.900 0.096 0.000 1.036 56 G CA -0.044 45.070 45.100 0.024 0.000 0.824 56 G HN 0.076 8.351 8.290 -0.006 0.011 0.504 57 K N 0.164 120.675 120.400 0.186 0.000 2.604 57 K HA 0.208 4.635 4.320 0.178 0.000 0.247 57 K C -1.141 175.655 176.600 0.327 0.000 0.956 57 K CA -1.986 54.434 56.287 0.221 0.000 0.896 57 K CB 1.799 34.398 32.500 0.165 0.000 1.131 57 K HN -0.315 7.913 8.250 0.207 0.146 0.440 58 Q N 8.229 128.237 119.800 0.347 0.000 2.436 58 Q HA -0.295 4.024 4.340 -0.034 0.000 0.292 58 Q C -0.295 175.752 176.000 0.079 0.000 1.229 58 Q CA 0.805 56.703 55.803 0.158 0.000 1.008 58 Q CB -0.756 28.093 28.738 0.186 0.000 1.220 58 Q HN 0.440 8.909 8.270 0.330 0.000 0.432 59 L N 8.579 129.810 121.223 0.013 0.000 2.601 59 L HA -0.212 4.283 4.340 0.258 0.000 0.277 59 L C 0.006 176.851 176.870 -0.041 0.000 1.219 59 L CA 1.068 55.937 54.840 0.047 0.000 0.915 59 L CB -0.296 41.730 42.059 -0.056 0.000 1.160 59 L HN -0.329 7.858 8.230 -0.072 0.000 0.494 60 E N 2.803 123.056 120.200 0.089 0.000 2.267 60 E HA 0.019 4.359 4.350 -0.016 0.000 0.258 60 E C -1.700 174.754 176.600 -0.243 0.000 1.074 60 E CA -0.616 55.822 56.400 0.065 0.000 0.915 60 E CB 1.902 31.775 29.700 0.289 0.000 1.186 60 E HN 0.098 8.567 8.360 0.181 0.000 0.439 61 N N -1.175 117.395 118.700 -0.215 0.000 2.432 61 N HA -0.025 4.364 4.740 -0.584 0.000 0.292 61 N C 0.069 175.436 175.510 -0.238 0.000 1.193 61 N CA -0.939 51.905 53.050 -0.344 0.000 0.878 61 N CB 2.151 40.506 38.487 -0.220 0.000 1.252 61 N HN -0.067 8.259 8.380 -0.090 0.000 0.520 62 G N -4.263 104.385 108.800 -0.253 0.000 2.317 62 G HA2 -0.219 3.687 3.960 -0.089 0.000 0.227 62 G HA3 -0.219 3.717 3.960 -0.040 0.000 0.227 62 G C -1.221 173.643 174.900 -0.060 0.000 1.042 62 G CA 0.115 45.151 45.100 -0.107 0.000 0.623 62 G HN 0.234 8.337 8.290 -0.311 0.000 0.509 63 Y N -0.929 119.339 120.300 -0.053 0.000 2.408 63 Y HA 0.253 4.809 4.550 0.010 0.000 0.324 63 Y C -1.993 173.882 175.900 -0.042 0.000 1.302 63 Y CA -2.879 55.205 58.100 -0.026 0.000 1.384 63 Y CB 1.002 39.462 38.460 -0.001 0.000 1.367 63 Y HN -0.644 7.318 8.280 -0.372 0.095 0.525 64 T N -4.033 110.743 114.554 0.370 0.000 2.895 64 T HA 0.329 4.858 4.350 0.065 -0.140 0.283 64 T C 1.297 176.227 174.700 0.383 0.000 1.014 64 T CA -2.436 59.812 62.100 0.247 0.000 1.037 64 T CB 2.258 71.250 68.868 0.207 0.000 1.006 64 T HN -0.010 8.486 8.240 0.428 0.000 0.468 65 L N 2.045 123.404 121.223 0.227 0.000 2.082 65 L HA -0.606 3.880 4.340 0.244 0.000 0.223 65 L C 1.584 178.594 176.870 0.233 0.000 1.086 65 L CA 3.489 58.454 54.840 0.209 0.000 0.793 65 L CB -0.716 41.400 42.059 0.096 0.000 0.896 65 L HN -0.011 8.287 8.230 0.113 0.000 0.441 66 F N -1.543 118.465 119.950 0.097 0.000 2.087 66 F HA -0.467 4.086 4.527 0.044 0.000 0.299 66 F C 1.228 177.073 175.800 0.075 0.000 1.100 66 F CA 2.958 60.998 58.000 0.067 0.000 1.226 66 F CB -0.484 38.545 39.000 0.049 0.000 0.983 66 F HN -0.366 8.138 8.300 0.349 0.005 0.479 67 D N -1.337 118.960 120.400 -0.171 0.000 2.106 67 D HA -0.326 3.949 4.640 -0.608 0.000 0.191 67 D C 1.650 177.794 176.300 -0.259 0.000 0.997 67 D CA 3.007 56.819 54.000 -0.313 0.000 0.834 67 D CB 0.017 40.782 40.800 -0.059 0.000 0.956 67 D HN 0.077 8.447 8.370 0.161 0.096 0.448 68 Y N -4.206 115.860 120.300 -0.389 0.000 2.544 68 Y HA -0.114 4.222 4.550 -0.357 0.000 0.286 68 Y C -0.896 174.911 175.900 -0.154 0.000 1.141 68 Y CA 0.491 58.402 58.100 -0.315 0.000 1.299 68 Y CB 0.510 38.807 38.460 -0.273 0.000 1.030 68 Y HN -0.859 7.486 8.280 0.107 0.000 0.543 69 D N -3.554 116.848 120.400 0.003 0.000 2.718 69 D HA -0.368 4.340 4.640 0.057 -0.034 0.242 69 D C -0.852 175.483 176.300 0.058 0.000 1.123 69 D CA 1.248 55.260 54.000 0.020 0.000 0.690 69 D CB -2.403 38.378 40.800 -0.032 0.000 1.059 69 D HN 0.203 8.297 8.370 -0.011 0.269 0.429 70 V N -1.127 118.814 119.914 0.046 0.000 2.715 70 V HA -0.204 3.866 4.120 -0.082 0.000 0.299 70 V C 0.440 176.512 176.094 -0.036 0.000 1.054 70 V CA 0.941 63.209 62.300 -0.054 0.000 1.077 70 V CB 0.579 32.320 31.823 -0.136 0.000 0.972 70 V HN -0.680 7.556 8.190 0.076 0.000 0.484 71 G N 4.294 113.069 108.800 -0.042 0.000 2.522 71 G HA2 0.073 4.019 3.960 -0.022 0.000 0.304 71 G HA3 0.073 4.043 3.960 0.017 0.000 0.304 71 G C -1.994 172.853 174.900 -0.089 0.000 1.210 71 G CA -1.590 43.494 45.100 -0.027 0.000 0.960 71 G HN 0.140 8.393 8.290 -0.061 0.000 0.497 72 L N -0.733 120.413 121.223 -0.129 0.000 2.367 72 L HA -0.287 3.873 4.340 -0.300 0.000 0.275 72 L C 0.132 176.873 176.870 -0.215 0.000 1.129 72 L CA 0.444 55.124 54.840 -0.267 0.000 0.839 72 L CB 0.778 42.612 42.059 -0.375 0.000 1.133 72 L HN -0.148 8.022 8.230 -0.099 0.000 0.453 73 N N 3.648 122.204 118.700 -0.239 0.000 2.783 73 N HA -0.393 4.527 4.740 0.155 -0.087 0.247 73 N C -1.919 173.646 175.510 0.092 0.000 1.089 73 N CA 1.091 54.158 53.050 0.028 0.000 0.690 73 N CB -0.668 37.923 38.487 0.172 0.000 0.991 73 N HN 0.260 8.437 8.380 -0.339 0.000 0.552 74 D N -3.405 117.026 120.400 0.052 0.000 2.277 74 D HA 0.126 4.878 4.640 0.187 0.000 0.249 74 D C -0.819 175.581 176.300 0.166 0.000 1.134 74 D CA -0.594 53.481 54.000 0.125 0.000 0.863 74 D CB 0.885 41.685 40.800 0.001 0.000 1.143 74 D HN -0.562 7.798 8.370 -0.016 0.000 0.458 75 I N 2.775 123.488 120.570 0.238 0.000 2.471 75 I HA 0.045 4.515 4.170 0.171 -0.197 0.286 75 I C -0.076 176.211 176.117 0.283 0.000 1.079 75 I CA 0.308 61.735 61.300 0.211 0.000 1.398 75 I CB 0.431 38.530 38.000 0.166 0.000 1.403 75 I HN 0.359 8.719 8.210 0.250 0.000 0.530 76 I N 8.558 129.254 120.570 0.209 0.000 2.439 76 I HA 0.225 4.700 4.170 0.345 -0.098 0.285 76 I C -0.987 175.225 176.117 0.159 0.000 1.021 76 I CA -1.289 60.149 61.300 0.229 0.000 1.091 76 I CB 2.270 40.358 38.000 0.146 0.000 1.242 76 I HN 0.065 8.368 8.210 0.156 0.000 0.439 77 Q N 5.851 125.763 119.800 0.188 0.000 2.286 77 Q HA 0.094 4.685 4.340 0.110 -0.186 0.290 77 Q C -0.572 175.524 176.000 0.160 0.000 1.049 77 Q CA -0.332 55.565 55.803 0.158 0.000 0.923 77 Q CB 0.322 29.156 28.738 0.161 0.000 1.183 77 Q HN 0.068 8.473 8.270 0.224 0.000 0.383 78 L N 5.849 127.112 121.223 0.067 0.000 2.298 78 L HA 0.863 5.442 4.340 0.010 -0.232 0.284 78 L C -2.001 174.887 176.870 0.030 0.000 1.013 78 L CA -1.392 53.442 54.840 -0.011 0.000 0.824 78 L CB 2.648 44.582 42.059 -0.208 0.000 1.221 78 L HN 0.758 8.977 8.230 0.046 0.038 0.418 79 L N 9.255 130.541 121.223 0.105 0.000 2.318 79 L HA 0.530 4.910 4.340 0.067 0.000 0.277 79 L C -2.108 174.793 176.870 0.052 0.000 1.008 79 L CA -1.273 53.636 54.840 0.115 0.000 0.846 79 L CB 2.566 44.778 42.059 0.254 0.000 1.220 79 L HN 1.056 9.241 8.230 0.125 0.120 0.423 80 V N 2.872 122.793 119.914 0.012 0.000 2.863 80 V HA 0.520 4.822 4.120 -0.024 -0.196 0.307 80 V C -0.075 176.026 176.094 0.012 0.000 1.061 80 V CA -3.118 59.179 62.300 -0.004 0.000 1.024 80 V CB 1.550 33.371 31.823 -0.004 0.000 1.049 80 V HN 0.140 8.337 8.190 0.012 0.000 0.471 81 R N 4.866 125.366 120.500 0.000 0.000 2.604 81 R HA 0.506 4.854 4.340 0.014 0.000 0.287 81 R C -1.856 174.447 176.300 0.005 0.000 0.970 81 R CA -2.505 53.598 56.100 0.004 0.000 0.946 81 R CB 0.509 30.806 30.300 -0.005 0.000 1.127 81 R HN -0.207 8.053 8.270 -0.016 0.000 0.473 82 P HA 0.112 4.543 4.420 0.018 0.000 0.282 82 P C -0.830 176.474 177.300 0.007 0.000 1.286 82 P CA -0.756 62.352 63.100 0.012 0.000 0.777 82 P CB 0.648 32.356 31.700 0.013 0.000 1.184 83 D N -0.958 119.448 120.400 0.011 0.000 2.204 83 D HA -0.321 4.324 4.640 0.009 0.000 0.189 83 D C 0.445 176.746 176.300 0.002 0.000 1.006 83 D CA 1.817 55.822 54.000 0.008 0.000 0.855 83 D CB -0.317 40.489 40.800 0.011 0.000 0.946 83 D HN -0.011 8.367 8.370 0.014 0.000 0.448 84 S N 0.511 116.212 115.700 0.003 0.000 3.748 84 S HA -0.272 4.199 4.470 0.002 0.000 0.329 84 S C -0.825 173.774 174.600 -0.000 0.000 1.104 84 S CA 0.115 58.315 58.200 0.000 0.000 0.954 84 S CB -0.724 62.473 63.200 -0.004 0.000 0.910 84 S HN -0.057 8.256 8.310 0.005 0.000 0.494 85 G N -1.033 107.768 108.800 0.002 0.000 2.692 85 G HA2 -0.208 3.754 3.960 0.003 0.000 0.686 85 G HA3 -0.208 3.752 3.960 0.001 0.000 0.686 85 G C -2.802 172.100 174.900 0.003 0.000 1.243 85 G CA -0.754 44.347 45.100 0.002 0.000 0.782 85 G HN -0.701 7.824 8.290 0.004 -0.233 0.625 86 P HA 0.009 4.434 4.420 0.007 0.000 0.239 86 P C -0.644 176.659 177.300 0.004 0.000 1.184 86 P CA 0.061 63.164 63.100 0.006 0.000 0.760 86 P CB 0.194 31.897 31.700 0.006 0.000 0.884 87 S N 0.572 116.273 115.700 0.001 0.000 3.074 87 S HA -0.215 4.255 4.470 -0.000 0.000 0.359 87 S C -0.254 174.345 174.600 -0.001 0.000 1.207 87 S CA 1.099 59.298 58.200 -0.001 0.000 1.061 87 S CB 0.236 63.433 63.200 -0.005 0.000 0.769 87 S HN -0.267 7.936 8.310 0.000 0.107 0.512 88 S N 2.569 118.270 115.700 0.001 0.000 2.592 88 S HA 0.342 4.812 4.470 0.001 0.000 0.275 88 S C -0.389 174.214 174.600 0.005 0.000 1.169 88 S CA -0.209 57.994 58.200 0.004 0.000 0.958 88 S CB 1.183 64.389 63.200 0.009 0.000 1.095 88 S HN 0.444 8.755 8.310 0.002 0.000 0.471 89 G N 0.000 108.802 108.800 0.004 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.963 3.960 0.006 0.000 0.244 89 G CA 0.000 45.103 45.100 0.005 0.000 0.502 89 G HN 0.000 8.292 8.290 0.003 0.000 0.925