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 1pu1_22_A DATA FIRST_RESID 1 DATA SEQUENCE MSLRKLTEGD LDEISSFLHN TISDFILKRV SAKEIVDIDI TVLVEYTDEL DATA SEQUENCE KVDISAELYL DELSDADPGI VDEAVDAAYR SLESFLDGFR E 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 4.515 4.480 0.058 0.000 0.227 1 M C 0.000 176.387 176.300 0.145 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 S N 1.198 117.036 115.700 0.231 0.000 3.760 2 S HA -0.231 4.315 4.470 0.126 0.000 0.734 2 S C -1.099 173.464 174.600 -0.062 0.000 1.581 2 S CA 0.632 58.899 58.200 0.111 0.000 1.575 2 S CB 0.365 63.579 63.200 0.024 0.000 0.391 2 S HN 0.480 8.964 8.310 0.290 0.000 0.901 3 L N -4.111 116.922 121.223 -0.317 0.000 2.250 3 L HA 0.353 4.451 4.340 -0.404 0.000 0.252 3 L C -0.848 175.882 176.870 -0.233 0.000 1.054 3 L CA -0.591 53.965 54.840 -0.473 0.000 0.856 3 L CB 1.268 42.755 42.059 -0.954 0.000 1.443 3 L HN -0.185 7.900 8.230 -0.242 0.000 0.427 4 R N -0.231 120.154 120.500 -0.191 0.000 2.546 4 R HA 0.185 4.472 4.340 -0.090 0.000 0.266 4 R C -0.821 175.418 176.300 -0.102 0.000 1.086 4 R CA -1.108 54.927 56.100 -0.109 0.000 1.160 4 R CB 0.665 30.921 30.300 -0.074 0.000 1.138 4 R HN 0.250 8.384 8.270 -0.227 0.000 0.567 5 K N 1.536 121.893 120.400 -0.072 0.000 2.395 5 K HA -0.135 4.140 4.320 -0.075 0.000 0.283 5 K C -0.422 176.142 176.600 -0.060 0.000 1.068 5 K CA 0.082 56.329 56.287 -0.067 0.000 1.039 5 K CB -0.227 32.240 32.500 -0.054 0.000 0.924 5 K HN 0.187 8.401 8.250 -0.060 0.000 0.468 6 L N 5.700 126.884 121.223 -0.065 0.000 2.433 6 L HA 0.043 4.492 4.340 -0.033 -0.128 0.275 6 L C -0.086 176.761 176.870 -0.038 0.000 1.128 6 L CA 0.327 55.142 54.840 -0.042 0.000 0.875 6 L CB -0.283 41.763 42.059 -0.023 0.000 1.171 6 L HN 0.325 8.510 8.230 -0.076 0.000 0.463 7 T N 4.690 119.231 114.554 -0.020 0.000 2.626 7 T HA 0.254 4.593 4.350 -0.018 0.000 0.279 7 T C -0.050 174.652 174.700 0.002 0.000 0.983 7 T CA -2.092 60.000 62.100 -0.014 0.000 1.059 7 T CB 1.915 70.771 68.868 -0.020 0.000 1.396 7 T HN 0.572 9.235 8.240 -0.015 -0.432 0.519 8 E N 0.783 120.985 120.200 0.004 0.000 2.114 8 E HA -0.384 3.975 4.350 0.016 0.000 0.199 8 E C 1.952 178.561 176.600 0.015 0.000 1.008 8 E CA 4.179 60.586 56.400 0.011 0.000 0.810 8 E CB -0.195 29.510 29.700 0.008 0.000 0.739 8 E HN 0.534 8.893 8.360 -0.002 0.000 0.456 9 G N -0.764 108.043 108.800 0.011 0.000 2.404 9 G HA2 -0.314 3.657 3.960 0.018 0.000 0.215 9 G HA3 -0.314 3.653 3.960 0.011 0.000 0.215 9 G C 0.799 175.712 174.900 0.021 0.000 1.174 9 G CA 1.997 47.106 45.100 0.015 0.000 0.780 9 G HN 0.429 8.710 8.290 0.006 0.013 0.537 10 D N 3.577 123.987 120.400 0.017 0.000 2.117 10 D HA -0.255 4.402 4.640 0.028 0.000 0.198 10 D C 2.328 178.652 176.300 0.040 0.000 0.982 10 D CA 3.666 57.681 54.000 0.024 0.000 0.828 10 D CB -0.496 40.309 40.800 0.008 0.000 0.967 10 D HN -0.704 7.671 8.370 0.008 0.000 0.464 11 L N -1.128 120.117 121.223 0.038 0.000 2.056 11 L HA -0.315 4.058 4.340 0.055 0.000 0.207 11 L C 1.746 178.640 176.870 0.041 0.000 1.078 11 L CA 3.542 58.408 54.840 0.045 0.000 0.749 11 L CB -0.744 41.341 42.059 0.044 0.000 0.901 11 L HN 0.054 8.301 8.230 0.029 0.000 0.433 12 D N -0.541 119.880 120.400 0.036 0.000 2.144 12 D HA -0.346 4.315 4.640 0.035 0.000 0.199 12 D C 1.811 178.141 176.300 0.050 0.000 0.984 12 D CA 3.918 57.940 54.000 0.037 0.000 0.834 12 D CB 0.000 40.819 40.800 0.032 0.000 0.955 12 D HN 0.337 8.615 8.370 0.031 0.111 0.465 13 E N 0.316 120.547 120.200 0.052 0.000 2.072 13 E HA -0.282 4.110 4.350 0.071 0.000 0.191 13 E C 2.422 179.072 176.600 0.083 0.000 0.985 13 E CA 3.148 59.587 56.400 0.065 0.000 0.801 13 E CB 0.027 29.760 29.700 0.055 0.000 0.750 13 E HN -0.036 8.241 8.360 0.043 0.109 0.452 14 I N 0.011 120.619 120.570 0.063 0.000 2.179 14 I HA -0.543 3.647 4.170 0.033 0.000 0.242 14 I C 1.860 178.025 176.117 0.080 0.000 1.088 14 I CA 4.183 65.516 61.300 0.054 0.000 1.357 14 I CB -0.033 37.986 38.000 0.032 0.000 1.051 14 I HN 0.311 8.447 8.210 0.056 0.108 0.409 15 S N 0.636 116.367 115.700 0.050 0.000 2.383 15 S HA -0.414 4.056 4.470 -0.001 0.000 0.229 15 S C 2.339 176.972 174.600 0.054 0.000 1.030 15 S CA 4.006 62.222 58.200 0.028 0.000 1.002 15 S CB -0.274 62.935 63.200 0.015 0.000 0.829 15 S HN 0.364 8.594 8.310 0.047 0.108 0.467 16 S N 3.308 119.060 115.700 0.086 0.000 2.368 16 S HA -0.238 4.320 4.470 0.148 0.000 0.224 16 S C 1.474 176.126 174.600 0.088 0.000 1.029 16 S CA 4.026 62.290 58.200 0.107 0.000 0.988 16 S CB -0.036 63.220 63.200 0.094 0.000 0.838 16 S HN 0.229 8.473 8.310 0.079 0.113 0.462 17 F N 3.431 123.352 119.950 -0.049 0.000 2.126 17 F HA -0.310 4.177 4.527 -0.067 0.000 0.299 17 F C 1.095 176.836 175.800 -0.099 0.000 1.096 17 F CA 3.326 61.272 58.000 -0.090 0.000 1.255 17 F CB 0.044 38.947 39.000 -0.162 0.000 0.997 17 F HN 0.321 8.645 8.300 0.222 0.110 0.479 18 L N -1.271 119.781 121.223 -0.285 0.000 2.027 18 L HA -0.571 3.418 4.340 -0.585 0.000 0.206 18 L C 1.547 178.288 176.870 -0.214 0.000 1.074 18 L CA 3.766 58.395 54.840 -0.352 0.000 0.745 18 L CB -0.811 41.127 42.059 -0.203 0.000 0.898 18 L HN 0.380 8.592 8.230 -0.030 0.000 0.433 19 H N 0.106 119.059 119.070 -0.196 0.000 2.352 19 H HA -0.481 3.989 4.556 -0.144 0.000 0.299 19 H C 2.471 177.716 175.328 -0.139 0.000 1.097 19 H CA 3.728 59.692 56.048 -0.141 0.000 1.311 19 H CB 0.305 30.018 29.762 -0.083 0.000 1.377 19 H HN 0.360 8.666 8.280 0.043 0.000 0.504 20 N N -0.946 117.625 118.700 -0.215 0.000 2.120 20 N HA -0.266 4.294 4.740 -0.300 0.000 0.188 20 N C 2.180 177.557 175.510 -0.223 0.000 1.024 20 N CA 3.258 56.161 53.050 -0.245 0.000 0.852 20 N CB -0.924 37.469 38.487 -0.157 0.000 1.003 20 N HN 0.468 8.660 8.380 -0.132 0.108 0.424 21 T N 3.110 117.458 114.554 -0.343 0.000 2.708 21 T HA -0.294 3.902 4.350 -0.257 0.000 0.266 21 T C 1.803 176.405 174.700 -0.164 0.000 1.037 21 T CA 4.905 66.801 62.100 -0.339 0.000 1.146 21 T CB -0.299 68.196 68.868 -0.621 0.000 0.865 21 T HN 0.139 7.928 8.240 -0.459 0.176 0.435 22 I N 1.215 121.688 120.570 -0.161 0.000 2.252 22 I HA -0.481 3.649 4.170 -0.068 0.000 0.245 22 I C 1.951 178.074 176.117 0.010 0.000 1.102 22 I CA 4.204 65.462 61.300 -0.071 0.000 1.385 22 I CB -0.517 37.430 38.000 -0.088 0.000 1.064 22 I HN 0.320 8.405 8.210 -0.208 0.000 0.414 23 S N 1.377 117.056 115.700 -0.035 0.000 2.353 23 S HA -0.399 4.066 4.470 -0.008 0.000 0.222 23 S C 1.929 176.518 174.600 -0.019 0.000 1.035 23 S CA 4.826 63.000 58.200 -0.043 0.000 1.025 23 S CB -0.549 62.562 63.200 -0.148 0.000 0.902 23 S HN 0.085 8.348 8.310 -0.077 0.000 0.440 24 D N 2.328 122.712 120.400 -0.026 0.000 2.149 24 D HA -0.280 4.348 4.640 -0.020 0.000 0.198 24 D C 2.163 178.490 176.300 0.044 0.000 0.990 24 D CA 4.083 58.082 54.000 -0.002 0.000 0.839 24 D CB -0.099 40.697 40.800 -0.007 0.000 0.948 24 D HN 0.119 8.345 8.370 -0.062 0.106 0.460 25 F N 0.256 120.162 119.950 -0.074 0.000 2.146 25 F HA -0.354 4.145 4.527 -0.047 0.000 0.298 25 F C 1.392 177.165 175.800 -0.045 0.000 1.096 25 F CA 3.556 61.522 58.000 -0.057 0.000 1.275 25 F CB 0.525 39.486 39.000 -0.065 0.000 1.008 25 F HN -0.332 8.010 8.300 0.186 0.070 0.480 26 I N -0.931 119.734 120.570 0.158 0.000 2.142 26 I HA -0.647 3.567 4.170 0.074 0.000 0.240 26 I C 1.576 177.683 176.117 -0.016 0.000 1.078 26 I CA 4.523 65.861 61.300 0.063 0.000 1.343 26 I CB 0.072 38.107 38.000 0.058 0.000 1.046 26 I HN 0.412 8.731 8.210 0.181 0.000 0.405 27 L N -4.553 116.658 121.223 -0.019 0.000 2.450 27 L HA -0.191 4.132 4.340 -0.029 0.000 0.224 27 L C 1.247 178.078 176.870 -0.065 0.000 1.149 27 L CA 2.160 56.978 54.840 -0.036 0.000 0.816 27 L CB -1.167 40.874 42.059 -0.029 0.000 0.932 27 L HN 0.116 8.346 8.230 -0.001 0.000 0.449 28 K N -4.768 115.566 120.400 -0.111 0.000 2.414 28 K HA 0.085 4.338 4.320 -0.113 0.000 0.204 28 K C 0.065 176.527 176.600 -0.229 0.000 1.026 28 K CA 0.335 56.529 56.287 -0.156 0.000 1.108 28 K CB 0.564 32.968 32.500 -0.159 0.000 0.855 28 K HN -0.553 7.475 8.250 -0.114 0.154 0.517 29 R N -0.424 119.948 120.500 -0.213 0.000 2.507 29 R HA 0.232 4.451 4.340 -0.202 0.000 0.230 29 R C -0.785 175.459 176.300 -0.093 0.000 0.897 29 R CA 0.765 56.746 56.100 -0.199 0.000 1.006 29 R CB 2.953 33.077 30.300 -0.294 0.000 1.341 29 R HN -0.025 8.013 8.270 -0.164 0.133 0.604 30 V N -1.984 117.894 119.914 -0.061 0.000 3.048 30 V HA 0.233 4.335 4.120 -0.030 0.000 0.303 30 V C -3.075 173.005 176.094 -0.023 0.000 1.214 30 V CA -1.814 60.468 62.300 -0.030 0.000 0.984 30 V CB 3.793 35.609 31.823 -0.012 0.000 1.054 30 V HN -0.044 8.107 8.190 -0.065 0.000 0.430 31 S N 4.033 119.724 115.700 -0.015 0.000 2.537 31 S HA 0.260 4.720 4.470 -0.017 0.000 0.275 31 S C 0.925 175.524 174.600 -0.001 0.000 1.272 31 S CA -1.912 56.281 58.200 -0.011 0.000 1.050 31 S CB 1.166 64.360 63.200 -0.010 0.000 0.961 31 S HN 0.478 9.191 8.310 -0.012 -0.410 0.496 32 A N 9.428 132.247 122.820 -0.001 0.000 2.084 32 A HA -0.257 4.070 4.320 0.012 0.000 0.221 32 A C 0.611 178.201 177.584 0.009 0.000 1.161 32 A CA 2.737 54.777 52.037 0.006 0.000 0.653 32 A CB -0.405 18.597 19.000 0.002 0.000 0.802 32 A HN 0.889 9.035 8.150 -0.007 0.000 0.457 33 K N -3.372 117.031 120.400 0.005 0.000 2.288 33 K HA -0.169 4.156 4.320 0.008 0.000 0.201 33 K C 1.415 178.021 176.600 0.011 0.000 1.048 33 K CA 1.886 58.176 56.287 0.006 0.000 0.956 33 K CB 0.314 32.815 32.500 0.002 0.000 0.746 33 K HN -0.551 7.651 8.250 0.001 0.048 0.461 34 E N -5.057 115.150 120.200 0.012 0.000 2.399 34 E HA 0.116 4.477 4.350 0.018 0.000 0.205 34 E C -0.097 176.520 176.600 0.028 0.000 0.906 34 E CA 0.168 56.578 56.400 0.017 0.000 0.998 34 E CB 1.840 31.548 29.700 0.012 0.000 1.002 34 E HN -0.174 8.030 8.360 0.010 0.162 0.501 35 I N 1.477 122.065 120.570 0.029 0.000 2.494 35 I HA -0.152 4.183 4.170 0.055 -0.132 0.289 35 I C 1.010 177.162 176.117 0.057 0.000 1.106 35 I CA -0.631 60.696 61.300 0.045 0.000 1.369 35 I CB -1.952 36.069 38.000 0.034 0.000 1.410 35 I HN 0.118 8.340 8.210 0.020 0.000 0.523 36 V N 9.015 128.978 119.914 0.082 0.000 2.270 36 V HA -0.268 3.884 4.120 0.053 0.000 0.245 36 V C 0.423 176.578 176.094 0.103 0.000 1.043 36 V CA 2.256 64.603 62.300 0.080 0.000 1.014 36 V CB 0.518 32.387 31.823 0.077 0.000 0.645 36 V HN 0.934 9.080 8.190 0.103 0.106 0.447 37 D N -5.822 114.687 120.400 0.181 0.000 2.713 37 D HA 0.206 4.925 4.640 0.132 0.000 0.306 37 D C -2.328 174.117 176.300 0.241 0.000 1.299 37 D CA -0.570 53.556 54.000 0.210 0.000 0.823 37 D CB 3.317 44.243 40.800 0.211 0.000 1.353 37 D HN -0.592 7.916 8.370 0.230 0.000 0.447 38 I N -6.398 114.276 120.570 0.173 0.000 2.686 38 I HA 0.643 4.836 4.170 -0.184 -0.134 0.295 38 I C -2.129 174.025 176.117 0.061 0.000 1.114 38 I CA -1.974 59.336 61.300 0.017 0.000 1.038 38 I CB 3.949 41.951 38.000 0.003 0.000 1.238 38 I HN 0.009 8.325 8.210 0.177 0.000 0.420 39 D N 6.635 126.994 120.400 -0.067 0.000 2.453 39 D HA 0.341 4.987 4.640 0.009 0.000 0.238 39 D C -1.595 174.644 176.300 -0.101 0.000 1.088 39 D CA -0.685 53.302 54.000 -0.022 0.000 0.854 39 D CB 1.419 42.258 40.800 0.066 0.000 1.076 39 D HN 0.312 8.401 8.370 -0.287 0.110 0.533 40 I N 4.846 125.331 120.570 -0.143 0.000 2.321 40 I HA 0.449 4.684 4.170 -0.130 -0.143 0.291 40 I C 0.048 176.036 176.117 -0.216 0.000 0.998 40 I CA -2.592 58.602 61.300 -0.177 0.000 1.227 40 I CB 0.316 38.224 38.000 -0.154 0.000 1.368 40 I HN 0.467 8.568 8.210 -0.181 0.000 0.466 41 T N 9.843 124.312 114.554 -0.142 0.000 2.791 41 T HA 0.341 4.610 4.350 -0.134 0.000 0.288 41 T C -1.767 172.872 174.700 -0.101 0.000 0.999 41 T CA -0.718 61.314 62.100 -0.114 0.000 0.952 41 T CB 0.779 69.607 68.868 -0.067 0.000 0.938 41 T HN 1.060 9.122 8.240 -0.118 0.107 0.444 42 V N 5.324 125.178 119.914 -0.101 0.000 2.378 42 V HA 0.686 4.896 4.120 -0.088 -0.143 0.288 42 V C -1.436 174.633 176.094 -0.043 0.000 1.016 42 V CA -2.395 59.856 62.300 -0.081 0.000 0.840 42 V CB 0.676 32.447 31.823 -0.088 0.000 0.994 42 V HN 0.437 8.560 8.190 -0.112 0.000 0.431 43 L N 8.189 129.398 121.223 -0.023 0.000 2.329 43 L HA 0.528 4.867 4.340 -0.001 0.000 0.279 43 L C -1.706 175.173 176.870 0.014 0.000 1.014 43 L CA -1.374 53.466 54.840 -0.000 0.000 0.814 43 L CB 1.630 43.694 42.059 0.007 0.000 1.257 43 L HN 0.927 9.036 8.230 -0.025 0.105 0.424 44 V N 2.792 122.721 119.914 0.025 0.000 2.686 44 V HA 0.660 4.985 4.120 0.043 -0.179 0.306 44 V C -1.452 174.675 176.094 0.056 0.000 1.065 44 V CA -2.231 60.094 62.300 0.043 0.000 0.894 44 V CB 2.850 34.702 31.823 0.049 0.000 1.004 44 V HN 0.094 8.298 8.190 0.023 0.000 0.424 45 E N 8.503 128.742 120.200 0.065 0.000 2.413 45 E HA 0.296 4.704 4.350 0.096 0.000 0.277 45 E C -2.639 174.030 176.600 0.115 0.000 0.958 45 E CA -1.102 55.347 56.400 0.081 0.000 0.779 45 E CB 4.876 34.606 29.700 0.049 0.000 1.278 45 E HN 0.796 9.084 8.360 0.052 0.103 0.456 46 Y N 2.295 122.605 120.300 0.017 0.000 2.400 46 Y HA 0.596 5.362 4.550 0.021 -0.203 0.335 46 Y C -1.082 174.825 175.900 0.013 0.000 1.066 46 Y CA -0.538 57.572 58.100 0.017 0.000 1.285 46 Y CB 1.680 40.149 38.460 0.015 0.000 1.103 46 Y HN 0.408 8.798 8.280 0.183 0.000 0.490 47 T N 8.594 123.221 114.554 0.122 0.000 3.226 47 T HA 0.224 4.666 4.350 0.154 0.000 0.378 47 T C 0.583 175.319 174.700 0.060 0.000 1.380 47 T CA -0.781 61.382 62.100 0.105 0.000 1.396 47 T CB -0.602 68.298 68.868 0.053 0.000 1.044 47 T HN 0.803 9.009 8.240 -0.057 0.000 0.586 48 D N 5.645 126.127 120.400 0.136 0.000 3.324 48 D HA -0.365 4.385 4.640 0.183 0.000 0.183 48 D C -0.808 175.476 176.300 -0.028 0.000 1.646 48 D CA 2.633 56.692 54.000 0.099 0.000 2.139 48 D CB -0.359 40.471 40.800 0.051 0.000 1.346 48 D HN 0.524 9.052 8.370 0.263 0.000 0.405 49 E N -1.059 119.047 120.200 -0.156 0.000 2.250 49 E HA 0.133 4.315 4.350 -0.281 0.000 0.269 49 E C -1.354 174.860 176.600 -0.643 0.000 1.018 49 E CA -0.778 55.441 56.400 -0.303 0.000 0.873 49 E CB 1.736 31.337 29.700 -0.165 0.000 1.134 49 E HN -0.091 8.105 8.360 -0.094 0.108 0.403 50 L N 2.275 123.067 121.223 -0.719 0.000 2.290 50 L HA 0.236 4.246 4.340 -0.765 -0.129 0.284 50 L C -0.491 176.245 176.870 -0.223 0.000 1.078 50 L CA -0.076 54.406 54.840 -0.597 0.000 0.815 50 L CB 0.768 42.595 42.059 -0.386 0.000 1.162 50 L HN 0.232 8.167 8.230 -0.492 0.000 0.435 51 K N 7.295 127.624 120.400 -0.118 0.000 2.378 51 K HA 0.346 4.650 4.320 -0.028 0.000 0.252 51 K C -2.260 174.350 176.600 0.017 0.000 0.931 51 K CA -1.015 55.251 56.287 -0.035 0.000 0.794 51 K CB 3.355 35.837 32.500 -0.030 0.000 1.181 51 K HN 0.949 9.028 8.250 -0.108 0.106 0.425 52 V N 4.686 124.630 119.914 0.049 0.000 2.686 52 V HA 0.684 5.018 4.120 0.050 -0.184 0.306 52 V C -1.352 174.812 176.094 0.117 0.000 1.065 52 V CA -1.463 60.879 62.300 0.070 0.000 0.894 52 V CB 2.827 34.695 31.823 0.075 0.000 1.004 52 V HN 0.323 8.546 8.190 0.055 0.000 0.424 53 D N 6.730 127.183 120.400 0.087 0.000 2.896 53 D HA 0.346 5.137 4.640 0.251 0.000 0.241 53 D C -1.928 174.401 176.300 0.048 0.000 1.188 53 D CA -0.403 53.672 54.000 0.125 0.000 0.879 53 D CB 4.333 45.180 40.800 0.078 0.000 1.553 53 D HN 0.722 9.010 8.370 0.045 0.110 0.515 54 I N 2.705 123.313 120.570 0.064 0.000 2.499 54 I HA 0.625 4.906 4.170 -0.106 -0.175 0.288 54 I C -1.017 175.092 176.117 -0.012 0.000 1.048 54 I CA -1.019 60.215 61.300 -0.109 0.000 1.062 54 I CB 3.032 40.749 38.000 -0.471 0.000 1.238 54 I HN 0.699 9.091 8.210 0.304 0.000 0.426 55 S N 6.260 121.934 115.700 -0.044 0.000 2.526 55 S HA 0.465 4.937 4.470 0.003 0.000 0.293 55 S C -2.072 172.488 174.600 -0.067 0.000 1.092 55 S CA -1.255 56.929 58.200 -0.027 0.000 0.980 55 S CB 2.367 65.558 63.200 -0.014 0.000 1.048 55 S HN 0.827 9.095 8.310 -0.071 0.000 0.483 56 A N 3.626 126.405 122.820 -0.067 0.000 2.435 56 A HA 0.846 5.289 4.320 -0.109 -0.188 0.304 56 A C -1.400 176.109 177.584 -0.125 0.000 1.064 56 A CA -1.421 50.557 52.037 -0.098 0.000 0.727 56 A CB 3.446 22.390 19.000 -0.093 0.000 1.284 56 A HN 0.500 8.623 8.150 -0.045 0.000 0.415 57 E N -0.144 119.930 120.200 -0.209 0.000 2.293 57 E HA 0.278 4.467 4.350 -0.268 0.000 0.270 57 E C -2.083 174.178 176.600 -0.565 0.000 0.879 57 E CA -1.242 54.932 56.400 -0.376 0.000 0.756 57 E CB 3.969 33.410 29.700 -0.432 0.000 1.208 57 E HN 0.553 8.683 8.360 -0.203 0.109 0.428 58 L N 4.970 125.874 121.223 -0.530 0.000 2.388 58 L HA 0.248 4.398 4.340 -0.316 0.000 0.267 58 L C -1.933 174.765 176.870 -0.287 0.000 0.995 58 L CA -0.144 54.489 54.840 -0.345 0.000 0.864 58 L CB 1.646 43.618 42.059 -0.145 0.000 1.216 58 L HN 0.387 8.350 8.230 -0.446 0.000 0.430 59 Y N 5.665 125.972 120.300 0.012 0.000 2.454 59 Y HA 0.077 4.632 4.550 0.008 0.000 0.345 59 Y C -1.417 174.489 175.900 0.009 0.000 0.970 59 Y CA -1.647 56.459 58.100 0.009 0.000 1.204 59 Y CB -0.237 38.228 38.460 0.007 0.000 1.122 59 Y HN 0.834 8.998 8.280 -0.194 0.000 0.514 60 L N 3.042 124.349 121.223 0.139 0.000 2.418 60 L HA 0.204 4.756 4.340 0.070 -0.170 0.265 60 L C 0.938 177.855 176.870 0.078 0.000 1.143 60 L CA -0.869 54.022 54.840 0.084 0.000 0.809 60 L CB 0.650 42.741 42.059 0.054 0.000 1.124 60 L HN 0.078 8.391 8.230 0.138 0.000 0.456 61 D N 2.101 122.532 120.400 0.052 0.000 2.449 61 D HA -0.141 4.520 4.640 0.035 0.000 0.236 61 D C 0.797 177.115 176.300 0.030 0.000 1.149 61 D CA 0.467 54.488 54.000 0.036 0.000 0.878 61 D CB 1.959 42.774 40.800 0.025 0.000 1.198 61 D HN 0.182 8.580 8.370 0.046 0.000 0.446 62 E N 3.784 123.997 120.200 0.022 0.000 2.428 62 E HA -0.107 4.256 4.350 0.023 0.000 0.199 62 E C -0.534 176.075 176.600 0.014 0.000 1.172 62 E CA 1.314 57.724 56.400 0.018 0.000 0.941 62 E CB -1.081 28.625 29.700 0.011 0.000 1.001 62 E HN 0.544 8.914 8.360 0.018 0.000 0.501 63 L N -2.367 118.865 121.223 0.015 0.000 3.635 63 L HA 0.099 4.446 4.340 0.011 0.000 0.338 63 L C -1.484 175.393 176.870 0.013 0.000 1.275 63 L CA -0.220 54.627 54.840 0.012 0.000 1.092 63 L CB 1.427 43.492 42.059 0.009 0.000 1.465 63 L HN -0.166 7.904 8.230 0.019 0.172 0.625 64 S N -0.890 114.820 115.700 0.016 0.000 2.570 64 S HA 0.261 4.738 4.470 0.012 0.000 0.270 64 S C -1.922 172.689 174.600 0.018 0.000 1.149 64 S CA -0.611 57.598 58.200 0.015 0.000 0.837 64 S CB 2.955 66.163 63.200 0.015 0.000 1.124 64 S HN -0.315 8.007 8.310 0.020 0.000 0.465 65 D N 2.353 122.762 120.400 0.015 0.000 2.328 65 D HA 0.172 4.823 4.640 0.019 0.000 0.243 65 D C -1.079 175.228 176.300 0.012 0.000 1.324 65 D CA -0.035 53.974 54.000 0.015 0.000 0.966 65 D CB 2.188 42.996 40.800 0.013 0.000 1.324 65 D HN 0.198 8.575 8.370 0.012 0.000 0.549 66 A N 2.841 125.668 122.820 0.012 0.000 2.409 66 A HA -0.053 4.271 4.320 0.007 0.000 0.246 66 A C -0.698 176.892 177.584 0.010 0.000 1.099 66 A CA 0.286 52.328 52.037 0.009 0.000 0.789 66 A CB 0.850 19.856 19.000 0.009 0.000 1.053 66 A HN -0.086 8.073 8.150 0.015 0.000 0.503 67 D N -0.529 119.877 120.400 0.010 0.000 2.255 67 D HA 0.189 4.835 4.640 0.010 0.000 0.249 67 D C -0.982 175.327 176.300 0.015 0.000 1.078 67 D CA -1.214 52.793 54.000 0.012 0.000 0.896 67 D CB 0.650 41.457 40.800 0.012 0.000 1.194 67 D HN -0.041 8.334 8.370 0.009 0.000 0.429 68 P HA -0.044 4.383 4.420 0.011 0.000 0.235 68 P C -1.087 176.222 177.300 0.016 0.000 1.765 68 P CA 0.295 63.402 63.100 0.013 0.000 1.034 68 P CB -1.596 30.110 31.700 0.010 0.000 1.984 69 G N -0.252 108.562 108.800 0.023 0.000 4.276 69 G HA2 -0.078 4.043 3.960 0.025 0.000 0.178 69 G HA3 -0.078 3.902 3.960 0.034 0.000 0.178 69 G C 0.357 175.288 174.900 0.053 0.000 0.785 69 G CA 0.867 45.987 45.100 0.032 0.000 0.853 69 G HN 0.328 8.560 8.290 0.022 0.071 0.428 70 I N 3.268 123.871 120.570 0.056 0.000 2.264 70 I HA -0.378 4.034 4.170 0.135 -0.162 0.248 70 I C 1.401 177.577 176.117 0.099 0.000 1.111 70 I CA 3.681 65.035 61.300 0.090 0.000 1.382 70 I CB 0.132 38.165 38.000 0.055 0.000 1.060 70 I HN -0.246 7.988 8.210 0.039 0.000 0.418 71 V N -1.493 118.446 119.914 0.043 0.000 2.237 71 V HA -0.527 3.600 4.120 0.012 0.000 0.245 71 V C 1.744 177.841 176.094 0.005 0.000 1.046 71 V CA 4.568 66.875 62.300 0.013 0.000 1.007 71 V CB -1.017 30.796 31.823 -0.017 0.000 0.638 71 V HN 0.015 8.204 8.190 0.029 0.018 0.445 72 D N -0.006 120.401 120.400 0.012 0.000 2.116 72 D HA -0.385 4.263 4.640 0.013 0.000 0.193 72 D C 2.462 178.758 176.300 -0.007 0.000 0.998 72 D CA 4.360 58.366 54.000 0.010 0.000 0.836 72 D CB -0.622 40.186 40.800 0.015 0.000 0.951 72 D HN 0.034 8.414 8.370 0.015 0.000 0.449 73 E N -0.632 119.578 120.200 0.017 0.000 2.153 73 E HA -0.315 4.014 4.350 -0.035 0.000 0.194 73 E C 2.308 178.718 176.600 -0.317 0.000 0.988 73 E CA 2.601 58.997 56.400 -0.007 0.000 0.811 73 E CB -0.094 29.739 29.700 0.221 0.000 0.746 73 E HN 0.368 8.654 8.360 0.054 0.107 0.466 74 A N -0.040 122.654 122.820 -0.209 0.000 1.897 74 A HA -0.252 3.300 4.320 -1.279 0.000 0.215 74 A C 1.848 179.180 177.584 -0.419 0.000 1.181 74 A CA 3.186 54.958 52.037 -0.441 0.000 0.620 74 A CB -0.571 18.441 19.000 0.021 0.000 0.821 74 A HN -0.328 7.678 8.150 -0.006 0.141 0.443 75 V N -1.741 118.042 119.914 -0.219 0.000 2.379 75 V HA -0.455 3.483 4.120 -0.303 0.000 0.245 75 V C 1.745 177.781 176.094 -0.098 0.000 1.044 75 V CA 3.669 65.852 62.300 -0.196 0.000 1.036 75 V CB -0.949 30.834 31.823 -0.067 0.000 0.664 75 V HN -0.063 8.047 8.190 -0.132 0.000 0.453 76 D N 0.204 120.608 120.400 0.006 0.000 2.149 76 D HA -0.323 4.490 4.640 0.288 0.000 0.198 76 D C 1.792 178.035 176.300 -0.095 0.000 0.990 76 D CA 3.615 57.652 54.000 0.060 0.000 0.839 76 D CB -0.135 40.661 40.800 -0.007 0.000 0.948 76 D HN 0.338 8.582 8.370 -0.033 0.106 0.460 77 A N -1.196 121.400 122.820 -0.374 0.000 1.902 77 A HA -0.248 3.913 4.320 -0.264 0.000 0.217 77 A C 1.896 179.305 177.584 -0.292 0.000 1.181 77 A CA 3.137 54.903 52.037 -0.452 0.000 0.623 77 A CB -0.834 17.479 19.000 -1.145 0.000 0.818 77 A HN 0.082 7.802 8.150 -0.538 0.107 0.443 78 A N -0.931 121.684 122.820 -0.342 0.000 1.902 78 A HA -0.364 3.770 4.320 -0.309 0.000 0.217 78 A C 1.892 179.342 177.584 -0.224 0.000 1.181 78 A CA 2.885 54.726 52.037 -0.327 0.000 0.623 78 A CB -0.480 18.266 19.000 -0.423 0.000 0.818 78 A HN -0.280 7.550 8.150 -0.410 0.073 0.443 79 Y N -2.207 118.026 120.300 -0.113 0.000 2.181 79 Y HA -0.393 4.134 4.550 -0.038 0.000 0.288 79 Y C 2.661 178.545 175.900 -0.027 0.000 1.146 79 Y CA 4.091 62.156 58.100 -0.059 0.000 1.164 79 Y CB -0.522 37.901 38.460 -0.061 0.000 0.982 79 Y HN 0.211 8.282 8.280 -0.165 0.109 0.515 80 R N -1.497 119.071 120.500 0.113 0.000 2.090 80 R HA -0.337 4.058 4.340 0.093 0.000 0.228 80 R C 2.494 178.846 176.300 0.086 0.000 1.110 80 R CA 3.422 59.569 56.100 0.079 0.000 0.973 80 R CB -0.365 29.962 30.300 0.044 0.000 0.869 80 R HN 0.237 8.556 8.270 0.083 0.000 0.440 81 S N -0.376 115.358 115.700 0.057 0.000 2.447 81 S HA -0.183 4.378 4.470 0.150 0.000 0.233 81 S C 1.633 176.362 174.600 0.216 0.000 1.006 81 S CA 3.139 61.410 58.200 0.118 0.000 0.957 81 S CB -0.247 62.975 63.200 0.037 0.000 0.773 81 S HN 0.043 8.240 8.310 -0.005 0.110 0.507 82 L N 0.962 122.276 121.223 0.152 0.000 2.068 82 L HA -0.168 4.290 4.340 0.198 0.000 0.204 82 L C 1.053 178.074 176.870 0.252 0.000 1.076 82 L CA 2.650 57.602 54.840 0.188 0.000 0.753 82 L CB 0.069 42.190 42.059 0.103 0.000 0.910 82 L HN 0.049 8.311 8.230 0.075 0.013 0.439 83 E N -0.285 120.027 120.200 0.188 0.000 2.072 83 E HA -0.336 4.116 4.350 0.171 0.000 0.191 83 E C 2.435 179.121 176.600 0.144 0.000 0.985 83 E CA 3.022 59.517 56.400 0.159 0.000 0.801 83 E CB -0.415 29.353 29.700 0.114 0.000 0.750 83 E HN 0.022 8.480 8.360 0.164 0.000 0.452 84 S N -1.157 114.627 115.700 0.140 0.000 2.474 84 S HA -0.187 4.319 4.470 0.060 0.000 0.235 84 S C 1.161 175.838 174.600 0.129 0.000 0.997 84 S CA 2.411 60.675 58.200 0.107 0.000 0.949 84 S CB -0.193 63.067 63.200 0.099 0.000 0.766 84 S HN 0.227 8.513 8.310 0.142 0.110 0.517 85 F N 0.953 120.913 119.950 0.015 0.000 2.219 85 F HA -0.093 4.354 4.527 -0.133 0.000 0.294 85 F C 1.360 177.088 175.800 -0.119 0.000 1.086 85 F CA 2.407 60.374 58.000 -0.055 0.000 1.330 85 F CB 0.490 39.505 39.000 0.025 0.000 1.047 85 F HN -0.964 7.389 8.300 0.365 0.166 0.495 86 L N -0.473 120.921 121.223 0.284 0.000 2.275 86 L HA -0.419 4.075 4.340 0.258 0.000 0.215 86 L C 1.906 178.771 176.870 -0.008 0.000 1.119 86 L CA 2.575 57.532 54.840 0.195 0.000 0.790 86 L CB -0.642 41.593 42.059 0.293 0.000 0.919 86 L HN 0.458 8.837 8.230 0.425 0.106 0.443 87 D N 0.422 120.795 120.400 -0.045 0.000 2.172 87 D HA -0.301 4.315 4.640 -0.039 0.000 0.196 87 D C 2.435 178.603 176.300 -0.220 0.000 0.999 87 D CA 3.546 57.493 54.000 -0.089 0.000 0.856 87 D CB -0.215 40.550 40.800 -0.058 0.000 0.934 87 D HN 0.397 8.680 8.370 0.025 0.103 0.453 88 G N -3.946 104.562 108.800 -0.487 0.000 2.776 88 G HA2 -0.125 3.565 3.960 -0.451 0.000 0.209 88 G HA3 -0.125 3.178 3.960 -1.096 0.000 0.209 88 G C -0.050 174.375 174.900 -0.792 0.000 1.145 88 G CA 1.095 45.744 45.100 -0.752 0.000 0.791 88 G HN -0.271 7.557 8.290 -0.536 0.140 0.530 89 F N -4.378 115.499 119.950 -0.120 0.000 2.915 89 F HA 0.356 4.832 4.527 -0.085 0.000 0.347 89 F C -0.572 175.208 175.800 -0.034 0.000 1.104 89 F CA -1.000 56.947 58.000 -0.088 0.000 1.126 89 F CB 1.139 40.072 39.000 -0.112 0.000 1.145 89 F HN -0.144 7.765 8.300 -0.299 0.212 0.541 90 R N -2.426 118.129 120.500 0.090 0.000 2.716 90 R HA 0.186 4.573 4.340 0.079 0.000 0.186 90 R C -0.231 176.086 176.300 0.028 0.000 0.830 90 R CA -0.268 55.873 56.100 0.069 0.000 1.059 90 R CB 2.099 32.446 30.300 0.079 0.000 1.531 90 R HN -0.304 7.973 8.270 0.012 0.000 0.633 91 E N 0.000 120.200 120.200 -0.000 0.000 2.725 91 E HA 0.000 4.500 4.350 -0.020 -0.163 0.291 91 E CA 0.000 56.394 56.400 -0.009 0.000 0.976 91 E CB 0.000 29.690 29.700 -0.016 0.000 0.812 91 E HN 0.000 8.254 8.360 -0.016 0.096 0.440