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 2hdl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKcKcSRKGP KIRYSDVKKL EMKPKYPHcE EKMVIITTKS VSRYRGQEHc DATA SEQUENCE LHPKLQSTKR FIKWYNAWNE KRRVYEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.506 4.470 0.060 0.000 0.000 1 S C 0.000 174.654 174.600 0.089 0.000 0.000 1 S CA 0.000 58.250 58.200 0.084 0.000 0.000 1 S CB 0.000 63.280 63.200 0.133 0.000 0.000 2 K N 2.488 122.924 120.400 0.061 0.000 2.206 2 K HA 0.389 4.784 4.320 0.125 0.000 0.264 2 K C -0.865 175.732 176.600 -0.006 0.000 0.967 2 K CA -1.245 55.077 56.287 0.058 0.000 0.844 2 K CB 1.366 33.873 32.500 0.012 0.000 1.099 2 K HN -0.108 8.163 8.250 0.036 0.000 0.441 3 c N 1.267 119.876 118.600 0.016 0.000 2.463 3 c HA 0.222 4.770 4.570 -0.038 0.000 0.380 3 c C 0.248 174.332 174.090 -0.009 0.000 1.264 3 c CA -1.644 54.691 56.329 0.010 0.000 2.161 3 c CB 0.509 43.088 42.510 0.115 0.000 2.515 3 c HN 0.445 8.720 8.230 0.075 0.000 0.565 4 K N 0.986 121.378 120.400 -0.014 0.000 2.312 4 K HA 0.062 4.311 4.320 -0.118 0.000 0.287 4 K C -0.674 175.933 176.600 0.012 0.000 1.062 4 K CA 0.257 56.519 56.287 -0.041 0.000 0.934 4 K CB -0.639 31.839 32.500 -0.037 0.000 1.027 4 K HN -0.042 8.206 8.250 -0.003 0.000 0.478 5 c N 5.157 123.751 118.600 -0.010 0.000 3.386 5 c HA 0.174 4.765 4.570 0.036 0.000 0.279 5 c C 0.567 174.651 174.090 -0.011 0.000 1.508 5 c CA -0.503 55.838 56.329 0.020 0.000 1.801 5 c CB -1.287 41.258 42.510 0.059 0.000 2.798 5 c HN 0.687 8.876 8.230 -0.069 0.000 0.605 6 S N 0.801 116.477 115.700 -0.040 0.000 4.157 6 S HA -0.372 4.061 4.470 -0.061 0.000 0.462 6 S C 0.114 174.686 174.600 -0.046 0.000 1.862 6 S CA 2.822 60.993 58.200 -0.049 0.000 4.246 6 S CB -0.671 62.508 63.200 -0.037 0.000 0.237 6 S HN 0.200 8.394 8.310 -0.054 0.084 0.454 7 R N -2.718 117.761 120.500 -0.034 0.000 4.126 7 R HA 0.211 4.564 4.340 0.023 0.000 0.128 7 R C -0.568 175.707 176.300 -0.041 0.000 0.687 7 R CA 1.060 57.148 56.100 -0.019 0.000 1.049 7 R CB 1.579 31.854 30.300 -0.041 0.000 1.559 7 R HN -0.251 7.979 8.270 -0.045 0.013 0.455 8 K N -0.804 119.535 120.400 -0.101 0.000 2.558 8 K HA 0.137 4.359 4.320 -0.163 0.000 0.215 8 K C -0.874 175.621 176.600 -0.175 0.000 1.298 8 K CA -0.676 55.502 56.287 -0.182 0.000 1.008 8 K CB 1.880 34.204 32.500 -0.293 0.000 1.073 8 K HN -0.000 8.191 8.250 -0.099 0.000 0.606 9 G N 0.564 109.291 108.800 -0.122 0.000 2.593 9 G HA2 -0.367 3.542 3.960 -0.084 0.000 0.237 9 G HA3 -0.367 3.504 3.960 -0.148 0.000 0.237 9 G C -2.915 171.910 174.900 -0.124 0.000 1.312 9 G CA -0.581 44.449 45.100 -0.118 0.000 0.896 9 G HN -0.722 7.509 8.290 -0.098 0.000 0.574 10 P HA 0.028 4.409 4.420 -0.064 0.000 0.266 10 P C -1.502 175.711 177.300 -0.145 0.000 1.195 10 P CA -0.519 62.538 63.100 -0.072 0.000 0.768 10 P CB 0.690 32.394 31.700 0.006 0.000 0.838 11 K N 2.416 122.720 120.400 -0.160 0.000 2.419 11 K HA -0.164 3.962 4.320 -0.324 0.000 0.282 11 K C -0.290 176.131 176.600 -0.298 0.000 1.056 11 K CA 0.535 56.673 56.287 -0.247 0.000 1.035 11 K CB -0.013 32.376 32.500 -0.185 0.000 0.921 11 K HN 0.129 8.312 8.250 -0.111 0.000 0.472 12 I N 5.836 126.113 120.570 -0.489 0.000 2.440 12 I HA -0.063 3.873 4.170 -0.390 0.000 0.294 12 I C -0.718 175.224 176.117 -0.293 0.000 0.995 12 I CA -0.453 60.554 61.300 -0.488 0.000 1.306 12 I CB 1.178 38.720 38.000 -0.764 0.000 1.407 12 I HN -0.063 7.775 8.210 -0.620 0.000 0.501 13 R N 2.838 123.226 120.500 -0.186 0.000 2.720 13 R HA 0.188 4.322 4.340 -0.344 0.000 0.272 13 R C 1.355 177.498 176.300 -0.261 0.000 0.991 13 R CA -2.247 53.703 56.100 -0.251 0.000 1.010 13 R CB 0.889 31.062 30.300 -0.210 0.000 1.141 13 R HN -0.249 8.192 8.270 -0.166 -0.270 0.494 14 Y N 0.686 120.758 120.300 -0.380 0.000 2.333 14 Y HA -0.346 3.961 4.550 -0.405 0.000 0.290 14 Y C 1.480 177.192 175.900 -0.312 0.000 1.144 14 Y CA 3.250 60.990 58.100 -0.601 0.000 1.228 14 Y CB -0.536 37.190 38.460 -1.224 0.000 0.985 14 Y HN 0.462 8.189 8.280 -0.920 0.000 0.542 15 S N -3.057 112.549 115.700 -0.157 0.000 2.474 15 S HA -0.233 4.660 4.470 0.705 0.000 0.235 15 S C 0.108 174.852 174.600 0.241 0.000 0.997 15 S CA 2.549 60.893 58.200 0.239 0.000 0.949 15 S CB -0.614 62.663 63.200 0.129 0.000 0.766 15 S HN -0.143 7.953 8.310 -0.313 0.026 0.517 16 D N -0.850 119.616 120.400 0.110 0.000 2.289 16 D HA -0.006 4.701 4.640 0.112 0.000 0.207 16 D C -0.631 175.734 176.300 0.108 0.000 0.966 16 D CA 2.221 56.275 54.000 0.090 0.000 0.868 16 D CB 0.799 41.601 40.800 0.003 0.000 0.943 16 D HN -0.426 7.774 8.370 0.025 0.185 0.514 17 V N -0.498 119.484 119.914 0.113 0.000 2.432 17 V HA 0.083 4.369 4.120 -0.026 -0.181 0.271 17 V C 1.012 177.219 176.094 0.188 0.000 1.046 17 V CA 0.228 62.519 62.300 -0.016 0.000 0.945 17 V CB -0.642 30.859 31.823 -0.536 0.000 0.992 17 V HN -0.641 7.479 8.190 0.166 0.169 0.471 18 K N 6.630 127.121 120.400 0.152 0.000 2.242 18 K HA 0.096 4.582 4.320 0.276 0.000 0.200 18 K C -0.822 175.921 176.600 0.238 0.000 1.050 18 K CA 0.278 56.694 56.287 0.216 0.000 0.981 18 K CB 1.401 33.989 32.500 0.147 0.000 0.795 18 K HN 0.790 8.987 8.250 0.090 0.107 0.477 19 K N -3.119 117.370 120.400 0.148 0.000 2.557 19 K HA 0.175 4.654 4.320 0.265 0.000 0.261 19 K C -2.979 173.666 176.600 0.076 0.000 0.932 19 K CA -0.367 56.017 56.287 0.161 0.000 0.829 19 K CB 3.576 36.151 32.500 0.125 0.000 1.358 19 K HN -0.812 7.475 8.250 0.063 0.000 0.430 20 L N 5.459 126.762 121.223 0.134 0.000 2.376 20 L HA 0.888 5.451 4.340 0.036 -0.202 0.275 20 L C -1.491 175.447 176.870 0.113 0.000 0.987 20 L CA -1.116 53.780 54.840 0.093 0.000 0.828 20 L CB 2.502 44.649 42.059 0.145 0.000 1.249 20 L HN 0.318 8.683 8.230 0.224 0.000 0.409 21 E N 5.583 125.831 120.200 0.080 0.000 2.288 21 E HA 0.410 4.806 4.350 0.076 0.000 0.268 21 E C -1.822 174.811 176.600 0.056 0.000 0.885 21 E CA -1.659 54.782 56.400 0.068 0.000 0.767 21 E CB 4.222 33.956 29.700 0.056 0.000 1.220 21 E HN 0.670 8.962 8.360 0.066 0.108 0.427 22 M N 1.983 121.612 119.600 0.048 0.000 2.066 22 M HA 0.725 5.423 4.480 0.036 -0.197 0.340 22 M C -0.895 175.420 176.300 0.025 0.000 1.053 22 M CA -0.505 54.817 55.300 0.036 0.000 0.983 22 M CB 1.304 33.925 32.600 0.035 0.000 1.520 22 M HN 0.370 8.690 8.290 0.049 0.000 0.428 23 K N 3.270 123.681 120.400 0.019 0.000 2.557 23 K HA 0.460 4.786 4.320 0.009 0.000 0.261 23 K C -3.021 173.581 176.600 0.002 0.000 0.932 23 K CA -3.131 53.161 56.287 0.009 0.000 0.829 23 K CB 0.705 33.209 32.500 0.007 0.000 1.358 23 K HN 0.292 8.555 8.250 0.021 0.000 0.430 24 P HA 0.065 4.556 4.420 0.012 -0.064 0.274 24 P C -0.593 176.685 177.300 -0.036 0.000 1.231 24 P CA -0.603 62.495 63.100 -0.004 0.000 0.790 24 P CB 0.947 32.647 31.700 -0.001 0.000 0.951 25 K N 0.418 120.806 120.400 -0.020 0.000 2.097 25 K HA -0.173 4.069 4.320 -0.131 0.000 0.205 25 K C -0.227 176.180 176.600 -0.323 0.000 1.050 25 K CA 1.275 57.502 56.287 -0.099 0.000 0.938 25 K CB 0.510 33.035 32.500 0.042 0.000 0.718 25 K HN 0.466 8.734 8.250 0.029 0.000 0.442 26 Y N -4.426 115.787 120.300 -0.145 0.000 2.457 26 Y HA 0.202 4.676 4.550 -0.126 0.000 0.343 26 Y C -2.317 173.443 175.900 -0.233 0.000 0.994 26 Y CA -2.319 55.626 58.100 -0.259 0.000 1.031 26 Y CB 1.806 39.864 38.460 -0.671 0.000 1.246 26 Y HN -0.883 7.418 8.280 0.041 0.005 0.449 27 P HA -0.089 4.348 4.420 0.029 0.000 0.222 27 P C -0.841 176.510 177.300 0.085 0.000 1.147 27 P CA 1.117 64.250 63.100 0.055 0.000 0.790 27 P CB 0.652 32.407 31.700 0.091 0.000 0.780 28 H N -7.020 112.127 119.070 0.128 0.000 2.645 28 H HA 0.121 4.716 4.556 0.064 0.000 0.300 28 H C -0.867 174.508 175.328 0.079 0.000 1.065 28 H CA -1.301 54.797 56.048 0.084 0.000 1.173 28 H CB -1.808 27.989 29.762 0.059 0.000 1.383 28 H HN -0.165 8.063 8.280 0.004 0.054 0.566 29 c N -0.349 118.246 118.600 -0.008 0.000 2.529 29 c HA 0.707 5.604 4.570 0.051 -0.297 0.329 29 c C -0.314 173.803 174.090 0.046 0.000 1.194 29 c CA -0.782 55.559 56.329 0.020 0.000 1.779 29 c CB 3.095 45.607 42.510 0.003 0.000 2.322 29 c HN -0.610 7.492 8.230 -0.011 0.121 0.500 30 E N 3.385 123.620 120.200 0.057 0.000 2.289 30 E HA 0.041 4.412 4.350 0.036 0.000 0.278 30 E C -0.110 176.497 176.600 0.011 0.000 1.032 30 E CA 0.393 56.815 56.400 0.037 0.000 0.854 30 E CB 0.428 30.150 29.700 0.037 0.000 1.046 30 E HN 0.219 8.627 8.360 0.079 0.000 0.409 31 E N 1.415 121.619 120.200 0.006 0.000 9.237 31 E HA -0.282 4.069 4.350 0.002 0.000 0.412 31 E C -1.001 175.595 176.600 -0.006 0.000 1.429 31 E CA 1.164 57.560 56.400 -0.006 0.000 2.483 31 E CB 0.289 29.974 29.700 -0.025 0.000 1.050 31 E HN 0.279 8.648 8.360 0.015 0.000 0.408 32 K N 0.706 121.102 120.400 -0.008 0.000 2.205 32 K HA 0.081 4.402 4.320 0.003 0.000 0.279 32 K C -0.772 175.821 176.600 -0.011 0.000 1.027 32 K CA -0.588 55.698 56.287 -0.002 0.000 0.932 32 K CB 0.377 32.880 32.500 0.006 0.000 1.032 32 K HN 0.166 8.411 8.250 -0.008 0.000 0.466 33 M N 0.767 120.368 119.600 0.001 0.000 2.283 33 M HA 0.017 4.483 4.480 -0.024 0.000 0.314 33 M C -1.023 175.286 176.300 0.015 0.000 1.153 33 M CA -1.293 54.010 55.300 0.005 0.000 1.084 33 M CB 1.042 33.665 32.600 0.039 0.000 1.468 33 M HN 0.321 8.616 8.290 0.007 -0.001 0.474 34 V N 0.705 120.630 119.914 0.019 0.000 2.364 34 V HA 0.194 4.451 4.120 0.038 -0.114 0.272 34 V C -0.844 175.272 176.094 0.036 0.000 1.036 34 V CA -0.537 61.782 62.300 0.033 0.000 0.880 34 V CB -0.394 31.454 31.823 0.040 0.000 0.991 34 V HN 0.018 8.217 8.190 0.015 0.000 0.460 35 I N 8.896 129.492 120.570 0.043 0.000 2.336 35 I HA 0.692 5.110 4.170 0.054 -0.216 0.292 35 I C -0.841 175.305 176.117 0.049 0.000 0.991 35 I CA -2.592 58.737 61.300 0.049 0.000 1.227 35 I CB 0.789 38.816 38.000 0.045 0.000 1.366 35 I HN 1.199 9.328 8.210 0.046 0.109 0.466 36 I N 8.321 128.926 120.570 0.059 0.000 2.418 36 I HA 0.421 4.749 4.170 0.005 -0.155 0.287 36 I C -0.911 175.269 176.117 0.105 0.000 1.008 36 I CA -1.289 60.032 61.300 0.035 0.000 1.104 36 I CB 3.190 41.160 38.000 -0.051 0.000 1.264 36 I HN 1.144 9.290 8.210 0.086 0.115 0.438 37 T N 10.470 125.069 114.554 0.076 0.000 2.767 37 T HA 0.371 4.805 4.350 0.140 0.000 0.288 37 T C -0.509 174.256 174.700 0.109 0.000 0.963 37 T CA -0.141 62.023 62.100 0.107 0.000 1.019 37 T CB 0.847 69.766 68.868 0.085 0.000 0.923 37 T HN 0.841 9.102 8.240 0.035 0.000 0.468 38 T N 3.788 118.433 114.554 0.152 0.000 2.902 38 T HA 0.731 5.413 4.350 0.114 -0.263 0.280 38 T C 0.067 174.839 174.700 0.120 0.000 0.992 38 T CA -2.165 60.021 62.100 0.143 0.000 1.015 38 T CB 1.587 70.576 68.868 0.200 0.000 1.044 38 T HN 0.441 8.788 8.240 0.178 0.000 0.520 39 K N 2.566 123.038 120.400 0.120 0.000 2.031 39 K HA -0.196 4.191 4.320 0.113 0.000 0.205 39 K C -0.085 176.569 176.600 0.090 0.000 1.049 39 K CA 2.595 58.950 56.287 0.113 0.000 0.939 39 K CB 0.477 33.054 32.500 0.129 0.000 0.717 39 K HN 0.423 8.747 8.250 0.123 0.000 0.438 40 S N -5.442 110.310 115.700 0.087 0.000 6.971 40 S HA -0.061 4.447 4.470 0.063 0.000 0.065 40 S C -0.930 173.709 174.600 0.066 0.000 1.372 40 S CA 0.235 58.476 58.200 0.068 0.000 1.208 40 S CB 0.764 63.998 63.200 0.058 0.000 1.531 40 S HN -0.374 7.993 8.310 0.096 0.000 0.542 41 V N 4.504 124.456 119.914 0.064 0.000 2.054 41 V HA 0.020 4.170 4.120 0.050 0.000 0.243 41 V C -1.406 174.730 176.094 0.069 0.000 1.480 41 V CA 0.504 62.839 62.300 0.058 0.000 1.440 41 V CB -1.804 30.049 31.823 0.050 0.000 1.489 41 V HN -0.026 8.204 8.190 0.067 0.000 0.502 42 S N 0.729 116.479 115.700 0.083 0.000 2.542 42 S HA 0.276 4.800 4.470 0.088 0.000 0.293 42 S C 1.155 175.822 174.600 0.111 0.000 1.089 42 S CA -2.179 56.087 58.200 0.109 0.000 0.961 42 S CB 1.902 65.199 63.200 0.162 0.000 1.062 42 S HN -0.123 8.179 8.310 0.079 0.056 0.483 43 R N 7.276 127.846 120.500 0.117 0.000 2.341 43 R HA -0.210 4.170 4.340 0.066 0.000 0.213 43 R C -0.837 175.549 176.300 0.143 0.000 1.082 43 R CA 2.221 58.384 56.100 0.105 0.000 1.017 43 R CB -0.531 29.825 30.300 0.094 0.000 0.860 43 R HN 0.707 9.041 8.270 0.108 0.000 0.473 44 Y N -2.043 118.251 120.300 -0.009 0.000 2.584 44 Y HA 0.034 4.512 4.550 -0.120 0.000 0.254 44 Y C -1.693 174.167 175.900 -0.068 0.000 1.177 44 Y CA -2.491 55.549 58.100 -0.100 0.000 1.216 44 Y CB 0.155 38.449 38.460 -0.277 0.000 1.172 44 Y HN -0.728 7.623 8.280 0.271 0.091 0.529 45 R N 1.981 122.502 120.500 0.036 0.000 2.504 45 R HA -0.509 3.866 4.340 0.058 0.000 0.302 45 R C 1.064 177.329 176.300 -0.059 0.000 0.893 45 R CA 1.385 57.493 56.100 0.012 0.000 1.138 45 R CB -0.940 29.367 30.300 0.011 0.000 0.880 45 R HN -0.511 7.630 8.270 0.067 0.169 0.415 46 G N 6.007 114.790 108.800 -0.029 0.000 2.176 46 G HA2 -0.434 3.516 3.960 -0.017 0.000 0.253 46 G HA3 -0.434 3.487 3.960 -0.064 0.000 0.253 46 G C -1.256 173.590 174.900 -0.090 0.000 0.979 46 G CA -0.075 44.995 45.100 -0.050 0.000 0.641 46 G HN 0.781 9.083 8.290 0.019 0.000 0.530 47 Q N 0.224 119.939 119.800 -0.142 0.000 2.387 47 Q HA 0.253 4.522 4.340 -0.119 0.000 0.273 47 Q C -1.224 174.824 176.000 0.079 0.000 1.089 47 Q CA -1.730 53.964 55.803 -0.181 0.000 0.824 47 Q CB 2.591 30.932 28.738 -0.662 0.000 1.367 47 Q HN -0.138 7.977 8.270 -0.134 0.075 0.443 48 E N 0.928 121.208 120.200 0.134 0.000 2.231 48 E HA 0.173 4.783 4.350 0.242 -0.115 0.277 48 E C -0.504 176.260 176.600 0.273 0.000 0.999 48 E CA -1.005 55.517 56.400 0.204 0.000 0.827 48 E CB 1.263 31.032 29.700 0.115 0.000 1.101 48 E HN 0.121 8.519 8.360 0.063 0.000 0.393 49 H N 2.172 121.291 119.070 0.082 0.000 2.547 49 H HA 0.188 4.627 4.556 -0.194 0.000 0.362 49 H C -0.797 174.492 175.328 -0.065 0.000 1.181 49 H CA -0.004 55.959 56.048 -0.142 0.000 1.376 49 H CB 2.040 31.595 29.762 -0.346 0.000 1.488 49 H HN 0.820 9.208 8.280 0.346 0.099 0.583 50 c N -0.968 117.667 118.600 0.058 0.000 2.481 50 c HA 1.043 5.933 4.570 0.041 -0.296 0.324 50 c C -0.943 173.154 174.090 0.013 0.000 1.170 50 c CA -2.901 53.452 56.329 0.041 0.000 1.361 50 c CB 2.192 44.736 42.510 0.057 0.000 1.977 50 c HN 0.268 8.508 8.230 0.015 0.000 0.459 51 L N 1.615 122.839 121.223 0.001 0.000 2.325 51 L HA 0.342 4.851 4.340 -0.016 -0.179 0.279 51 L C -0.652 176.253 176.870 0.058 0.000 1.054 51 L CA -1.121 53.717 54.840 -0.005 0.000 0.804 51 L CB 2.101 44.131 42.059 -0.048 0.000 1.200 51 L HN 0.815 8.943 8.230 0.006 0.106 0.436 52 H N 4.513 123.570 119.070 -0.023 0.000 2.846 52 H HA 0.393 4.950 4.556 0.002 0.000 0.278 52 H C -0.959 174.369 175.328 0.001 0.000 1.117 52 H CA -2.400 53.645 56.048 -0.006 0.000 1.406 52 H CB 2.028 31.786 29.762 -0.007 0.000 1.445 52 H HN 0.438 8.797 8.280 0.132 0.000 0.469 53 P HA -0.038 4.342 4.420 -0.066 0.000 0.244 53 P C -0.967 176.232 177.300 -0.168 0.000 1.211 53 P CA 0.910 63.916 63.100 -0.156 0.000 0.760 53 P CB 0.060 31.686 31.700 -0.123 0.000 0.961 54 K N -3.508 116.735 120.400 -0.262 0.000 2.361 54 K HA -0.091 4.172 4.320 -0.096 0.000 0.196 54 K C 0.441 177.041 176.600 0.002 0.000 1.039 54 K CA -0.310 55.911 56.287 -0.110 0.000 1.001 54 K CB -0.167 32.291 32.500 -0.071 0.000 0.795 54 K HN -0.421 7.413 8.250 -0.484 0.125 0.495 55 L N -0.623 120.613 121.223 0.022 0.000 2.379 55 L HA 0.086 4.453 4.340 0.045 0.000 0.269 55 L C 1.174 178.061 176.870 0.028 0.000 1.084 55 L CA -0.869 53.995 54.840 0.040 0.000 0.802 55 L CB 0.803 42.894 42.059 0.052 0.000 1.175 55 L HN -0.482 7.701 8.230 0.000 0.048 0.448 56 Q N 1.356 121.175 119.800 0.031 0.000 2.172 56 Q HA -0.285 4.078 4.340 0.038 0.000 0.200 56 Q C 1.136 177.166 176.000 0.051 0.000 0.964 56 Q CA 3.121 58.946 55.803 0.038 0.000 0.855 56 Q CB -1.131 27.628 28.738 0.034 0.000 0.918 56 Q HN 0.545 8.833 8.270 0.030 0.000 0.444 57 S N 0.004 115.728 115.700 0.040 0.000 2.419 57 S HA -0.153 4.355 4.470 0.063 0.000 0.233 57 S C 2.078 176.723 174.600 0.076 0.000 1.016 57 S CA 3.061 61.288 58.200 0.046 0.000 0.974 57 S CB -0.927 62.275 63.200 0.003 0.000 0.786 57 S HN 0.278 8.605 8.310 0.028 0.000 0.492 58 T N 3.770 118.359 114.554 0.057 0.000 2.708 58 T HA -0.294 4.097 4.350 0.070 0.000 0.266 58 T C 1.597 176.387 174.700 0.150 0.000 1.037 58 T CA 4.226 66.374 62.100 0.081 0.000 1.146 58 T CB -0.353 68.539 68.868 0.039 0.000 0.865 58 T HN 0.259 8.500 8.240 0.037 0.021 0.435 59 K N 1.516 121.985 120.400 0.115 0.000 2.044 59 K HA -0.325 4.064 4.320 0.116 0.000 0.210 59 K C 2.737 179.439 176.600 0.171 0.000 1.049 59 K CA 3.134 59.494 56.287 0.121 0.000 0.927 59 K CB -0.671 31.878 32.500 0.082 0.000 0.713 59 K HN -0.646 7.565 8.250 0.085 0.090 0.443 60 R N -1.261 119.355 120.500 0.192 0.000 2.075 60 R HA -0.199 4.276 4.340 0.225 0.000 0.232 60 R C 2.473 178.991 176.300 0.363 0.000 1.126 60 R CA 2.704 58.956 56.100 0.252 0.000 0.963 60 R CB -0.476 29.964 30.300 0.233 0.000 0.858 60 R HN -0.690 7.678 8.270 0.164 0.000 0.435 61 F N 2.012 122.095 119.950 0.222 0.000 2.171 61 F HA -0.158 4.688 4.527 0.531 0.000 0.300 61 F C 1.884 177.927 175.800 0.404 0.000 1.090 61 F CA 3.121 61.315 58.000 0.323 0.000 1.293 61 F CB 0.503 39.545 39.000 0.069 0.000 1.013 61 F HN -0.618 7.918 8.300 0.393 0.000 0.486 62 I N -1.016 119.814 120.570 0.433 0.000 2.286 62 I HA -0.453 3.961 4.170 0.406 0.000 0.245 62 I C 1.934 178.212 176.117 0.268 0.000 1.104 62 I CA 1.835 63.342 61.300 0.344 0.000 1.397 62 I CB -1.491 36.658 38.000 0.249 0.000 1.072 62 I HN 0.420 8.852 8.210 0.387 0.011 0.417 63 K N 0.530 121.058 120.400 0.214 0.000 2.097 63 K HA -0.283 4.089 4.320 0.087 0.000 0.205 63 K C 2.361 179.012 176.600 0.085 0.000 1.050 63 K CA 2.760 59.121 56.287 0.123 0.000 0.938 63 K CB -0.423 32.137 32.500 0.101 0.000 0.718 63 K HN -0.098 8.290 8.250 0.229 0.000 0.442 64 W N -0.015 121.246 121.300 -0.065 0.000 2.418 64 W HA -0.360 4.167 4.660 -0.222 0.000 0.292 64 W C 1.630 177.962 176.519 -0.311 0.000 1.213 64 W CA 3.974 61.161 57.345 -0.265 0.000 1.283 64 W CB 0.502 29.693 29.460 -0.449 0.000 1.119 64 W HN 0.248 8.505 8.180 0.334 0.124 0.542 65 Y N 0.098 120.446 120.300 0.079 0.000 2.224 65 Y HA -0.603 4.077 4.550 0.217 0.000 0.289 65 Y C 1.582 177.573 175.900 0.152 0.000 1.146 65 Y CA 3.845 62.036 58.100 0.153 0.000 1.182 65 Y CB -0.119 38.438 38.460 0.163 0.000 0.983 65 Y HN 0.135 8.420 8.280 0.316 0.185 0.524 66 N N -1.202 117.502 118.700 0.006 0.000 2.205 66 N HA -0.440 4.212 4.740 -0.148 0.000 0.186 66 N C 2.126 177.512 175.510 -0.206 0.000 1.015 66 N CA 3.799 56.785 53.050 -0.106 0.000 0.862 66 N CB -0.228 38.243 38.487 -0.026 0.000 0.986 66 N HN -0.015 8.373 8.380 0.143 0.078 0.429 67 A N 0.339 123.023 122.820 -0.227 0.000 1.855 67 A HA -0.123 4.036 4.320 -0.268 0.000 0.213 67 A C 1.607 179.038 177.584 -0.256 0.000 1.195 67 A CA 2.626 54.484 52.037 -0.299 0.000 0.610 67 A CB -0.721 17.997 19.000 -0.469 0.000 0.837 67 A HN -0.532 7.391 8.150 -0.196 0.109 0.444 68 W N -0.122 120.927 121.300 -0.419 0.000 2.338 68 W HA -0.436 4.091 4.660 -0.222 0.000 0.304 68 W C 1.300 177.632 176.519 -0.312 0.000 1.212 68 W CA 2.881 60.060 57.345 -0.276 0.000 1.264 68 W CB 0.134 29.555 29.460 -0.065 0.000 1.142 68 W HN 0.196 8.312 8.180 -0.107 0.000 0.512 69 N N -0.118 118.280 118.700 -0.504 0.000 2.223 69 N HA -0.440 3.982 4.740 -0.531 0.000 0.185 69 N C 1.362 176.702 175.510 -0.284 0.000 1.016 69 N CA 3.967 56.692 53.050 -0.542 0.000 0.863 69 N CB -0.308 37.785 38.487 -0.657 0.000 0.983 69 N HN 0.525 8.472 8.380 -0.523 0.119 0.429 70 E N -0.385 119.672 120.200 -0.238 0.000 2.153 70 E HA -0.312 4.050 4.350 0.020 0.000 0.194 70 E C 1.797 178.369 176.600 -0.047 0.000 0.988 70 E CA 3.402 59.739 56.400 -0.104 0.000 0.811 70 E CB -0.307 29.269 29.700 -0.207 0.000 0.746 70 E HN -0.468 7.604 8.360 -0.280 0.120 0.466 71 K N -2.013 118.256 120.400 -0.218 0.000 2.167 71 K HA -0.182 4.051 4.320 -0.146 0.000 0.203 71 K C 2.986 179.402 176.600 -0.305 0.000 1.052 71 K CA 2.369 58.503 56.287 -0.254 0.000 0.956 71 K CB -0.250 32.050 32.500 -0.334 0.000 0.735 71 K HN -0.554 7.387 8.250 -0.295 0.132 0.451 72 R N -1.264 118.992 120.500 -0.406 0.000 2.093 72 R HA -0.183 3.967 4.340 -0.317 0.000 0.224 72 R C 2.134 178.339 176.300 -0.158 0.000 1.101 72 R CA 2.419 58.327 56.100 -0.320 0.000 0.979 72 R CB 0.086 30.179 30.300 -0.345 0.000 0.877 72 R HN -0.357 7.527 8.270 -0.493 0.090 0.441 73 R N -1.342 119.099 120.500 -0.098 0.000 2.235 73 R HA -0.125 4.183 4.340 -0.053 0.000 0.213 73 R C -0.732 175.481 176.300 -0.145 0.000 1.059 73 R CA 0.266 56.339 56.100 -0.045 0.000 0.997 73 R CB 0.147 30.506 30.300 0.099 0.000 0.884 73 R HN 0.015 8.103 8.270 -0.110 0.116 0.462 74 V N -2.960 116.880 119.914 -0.123 0.000 4.436 74 V HA -0.406 3.767 4.120 -0.117 -0.123 0.401 74 V C -1.103 174.818 176.094 -0.287 0.000 0.653 74 V CA 1.595 63.792 62.300 -0.171 0.000 1.676 74 V CB -1.773 29.944 31.823 -0.176 0.000 2.052 74 V HN -0.546 7.459 8.190 -0.074 0.140 0.484 75 Y N 6.305 126.539 120.300 -0.110 0.000 2.747 75 Y HA 0.151 4.655 4.550 -0.077 0.000 0.362 75 Y C -0.643 175.201 175.900 -0.094 0.000 1.026 75 Y CA -0.801 57.243 58.100 -0.093 0.000 1.135 75 Y CB 0.747 39.150 38.460 -0.095 0.000 1.175 75 Y HN -0.190 8.142 8.280 0.086 0.000 0.643 76 E N 1.963 122.164 120.200 0.001 0.000 2.437 76 E HA 0.249 4.596 4.350 -0.006 0.000 0.238 76 E C -1.289 175.297 176.600 -0.023 0.000 0.969 76 E CA -0.416 55.974 56.400 -0.018 0.000 0.759 76 E CB 0.184 29.857 29.700 -0.045 0.000 1.283 76 E HN 0.017 8.346 8.360 -0.052 0.000 0.416 77 E N 0.000 120.195 120.200 -0.009 0.000 0.000 77 E HA 0.000 4.338 4.350 -0.020 0.000 0.000 77 E CA 0.000 56.393 56.400 -0.012 0.000 0.000 77 E CB 0.000 29.694 29.700 -0.011 0.000 0.000 77 E HN 0.000 8.361 8.360 0.002 0.000 0.000