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 2jsa_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSALScQMcE LVVKKYEGSA DKDANVIKKD FDAEcKKLFH TIPFGTREcD DATA SEQUENCE HYVNSKVDPI IHELEGGTAP KDVcTKLNEc P 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 R HA 0.000 4.359 4.340 0.032 0.000 0.208 1 R C 0.000 176.320 176.300 0.033 0.000 0.893 1 R CA 0.000 56.123 56.100 0.038 0.000 0.921 1 R CB 0.000 30.332 30.300 0.054 0.000 0.687 2 S N -0.647 115.076 115.700 0.038 0.000 3.368 2 S HA -0.494 3.999 4.470 0.037 0.000 0.470 2 S C -1.310 173.309 174.600 0.032 0.000 0.774 2 S CA 0.483 58.703 58.200 0.034 0.000 1.368 2 S CB -0.783 62.432 63.200 0.026 0.000 0.978 2 S HN 0.136 8.347 8.310 0.044 0.126 0.717 3 A N 4.999 127.843 122.820 0.040 0.000 4.999 3 A HA 0.098 4.439 4.320 0.036 0.000 0.234 3 A C -1.212 176.406 177.584 0.057 0.000 0.948 3 A CA 0.234 52.296 52.037 0.042 0.000 0.605 3 A CB 0.324 19.346 19.000 0.036 0.000 1.908 3 A HN -0.241 7.936 8.150 0.045 0.000 0.935 4 L N 0.007 121.275 121.223 0.076 0.000 2.450 4 L HA -0.044 4.486 4.340 0.113 -0.123 0.224 4 L C 0.718 177.628 176.870 0.067 0.000 1.149 4 L CA 2.314 57.226 54.840 0.119 0.000 0.816 4 L CB -1.574 40.630 42.059 0.243 0.000 0.932 4 L HN 0.257 8.527 8.230 0.067 0.000 0.449 5 S N 0.816 116.545 115.700 0.047 0.000 2.381 5 S HA -0.397 4.043 4.470 -0.051 0.000 0.230 5 S C 2.140 176.744 174.600 0.008 0.000 1.052 5 S CA 2.537 60.743 58.200 0.011 0.000 1.068 5 S CB -0.674 62.562 63.200 0.060 0.000 0.918 5 S HN 0.066 8.341 8.310 0.058 0.070 0.448 6 c N 2.425 121.056 118.600 0.050 0.000 2.413 6 c HA -0.173 4.459 4.570 0.103 0.000 0.278 6 c C 2.583 176.709 174.090 0.059 0.000 1.224 6 c CA 2.369 58.740 56.329 0.070 0.000 1.732 6 c CB -1.894 40.652 42.510 0.059 0.000 2.050 6 c HN -0.516 7.749 8.230 0.053 -0.004 0.463 7 Q N -0.176 119.642 119.800 0.030 0.000 2.084 7 Q HA -0.518 3.826 4.340 0.006 0.000 0.215 7 Q C 2.889 178.887 176.000 -0.003 0.000 1.020 7 Q CA 3.234 59.036 55.803 -0.002 0.000 0.887 7 Q CB -0.357 28.366 28.738 -0.025 0.000 0.975 7 Q HN -0.193 8.051 8.270 0.038 0.049 0.413 8 M N -1.058 118.509 119.600 -0.055 0.000 2.089 8 M HA -0.507 4.015 4.480 0.071 0.000 0.257 8 M C 1.736 178.308 176.300 0.454 0.000 1.071 8 M CA 4.640 59.975 55.300 0.058 0.000 1.096 8 M CB -0.205 32.023 32.600 -0.621 0.000 1.330 8 M HN -0.158 8.076 8.290 -0.093 0.000 0.403 9 c N -3.051 115.769 118.600 0.367 0.000 2.411 9 c HA -0.325 4.625 4.570 0.633 0.000 0.279 9 c C 1.863 176.119 174.090 0.276 0.000 1.288 9 c CA 2.297 58.898 56.329 0.452 0.000 1.764 9 c CB -2.372 40.326 42.510 0.312 0.000 1.974 9 c HN 0.063 8.313 8.230 0.166 0.080 0.498 10 E N 0.040 120.353 120.200 0.188 0.000 2.502 10 E HA -0.062 4.354 4.350 0.109 0.000 0.194 10 E C 1.197 177.871 176.600 0.124 0.000 1.062 10 E CA 1.355 57.825 56.400 0.117 0.000 0.867 10 E CB 0.048 29.782 29.700 0.057 0.000 0.888 10 E HN 0.126 8.420 8.360 0.158 0.161 0.510 11 L N -0.373 120.978 121.223 0.214 0.000 2.221 11 L HA 0.004 4.380 4.340 0.059 0.000 0.202 11 L C 1.071 178.172 176.870 0.384 0.000 1.074 11 L CA 2.697 57.654 54.840 0.195 0.000 0.795 11 L CB 0.749 42.768 42.059 -0.067 0.000 0.960 11 L HN -0.071 8.171 8.230 0.316 0.177 0.458 12 V N -3.240 116.999 119.914 0.542 0.000 2.323 12 V HA -0.330 4.008 4.120 0.363 0.000 0.244 12 V C 1.674 177.913 176.094 0.241 0.000 1.041 12 V CA 3.567 66.069 62.300 0.336 0.000 1.025 12 V CB 0.018 31.909 31.823 0.112 0.000 0.656 12 V HN -0.175 8.386 8.190 0.618 0.000 0.451 13 V N -2.617 117.427 119.914 0.217 0.000 2.237 13 V HA -0.503 3.785 4.120 0.279 0.000 0.245 13 V C 1.498 177.675 176.094 0.138 0.000 1.046 13 V CA 3.910 66.320 62.300 0.184 0.000 1.007 13 V CB -0.594 31.293 31.823 0.107 0.000 0.638 13 V HN -0.392 7.932 8.190 0.223 0.000 0.445 14 K N -1.416 119.048 120.400 0.106 0.000 2.189 14 K HA -0.399 4.058 4.320 0.036 -0.115 0.207 14 K C 1.534 178.184 176.600 0.083 0.000 1.046 14 K CA 3.159 59.486 56.287 0.067 0.000 0.928 14 K CB -0.448 32.081 32.500 0.048 0.000 0.720 14 K HN -0.492 7.729 8.250 0.118 0.099 0.458 15 K N -3.868 116.611 120.400 0.131 0.000 2.137 15 K HA -0.160 4.216 4.320 0.094 0.000 0.202 15 K C 1.690 178.400 176.600 0.184 0.000 1.052 15 K CA 1.416 57.783 56.287 0.133 0.000 0.961 15 K CB -0.340 32.247 32.500 0.145 0.000 0.741 15 K HN -0.766 7.448 8.250 0.163 0.134 0.452 16 Y N 0.382 120.702 120.300 0.033 0.000 2.109 16 Y HA -0.328 4.230 4.550 0.013 0.000 0.281 16 Y C 1.645 177.550 175.900 0.008 0.000 1.113 16 Y CA 1.204 59.313 58.100 0.015 0.000 1.098 16 Y CB -0.077 38.386 38.460 0.005 0.000 0.996 16 Y HN 0.179 8.405 8.280 0.288 0.227 0.485 17 E N -1.857 118.278 120.200 -0.108 0.000 2.219 17 E HA -0.294 3.798 4.350 -0.430 0.000 0.198 17 E C 0.754 177.314 176.600 -0.067 0.000 0.998 17 E CA 1.850 58.108 56.400 -0.237 0.000 0.818 17 E CB -0.309 29.268 29.700 -0.205 0.000 0.741 17 E HN 0.092 8.334 8.360 -0.031 0.100 0.477 18 G N -1.951 106.855 108.800 0.010 0.000 4.766 18 G HA2 0.230 4.194 3.960 0.007 0.000 0.331 18 G HA3 0.230 4.246 3.960 0.015 -0.046 0.331 18 G C -1.374 173.558 174.900 0.052 0.000 1.473 18 G CA -0.797 44.316 45.100 0.022 0.000 1.076 18 G HN -0.790 7.498 8.290 0.044 0.029 0.544 19 S N 2.977 118.720 115.700 0.072 0.000 2.755 19 S HA 0.113 4.644 4.470 0.070 -0.018 0.165 19 S C -0.613 174.017 174.600 0.050 0.000 0.723 19 S CA -0.312 57.934 58.200 0.077 0.000 0.867 19 S CB 0.851 64.121 63.200 0.116 0.000 0.740 19 S HN -0.531 7.821 8.310 0.071 0.000 0.568 20 A N -1.567 121.284 122.820 0.051 0.000 2.836 20 A HA -0.078 4.260 4.320 0.029 0.000 0.206 20 A C -1.016 176.589 177.584 0.035 0.000 2.193 20 A CA 0.964 53.021 52.037 0.035 0.000 1.435 20 A CB -0.658 18.358 19.000 0.026 0.000 0.911 20 A HN -0.026 8.166 8.150 0.069 0.000 0.430 21 D N -1.881 118.544 120.400 0.041 0.000 2.454 21 D HA 0.107 4.765 4.640 0.029 0.000 0.214 21 D C -0.340 175.989 176.300 0.049 0.000 1.088 21 D CA -0.507 53.514 54.000 0.035 0.000 0.855 21 D CB 1.752 42.566 40.800 0.024 0.000 1.025 21 D HN -0.406 7.992 8.370 0.047 0.000 0.502 22 K N -3.487 116.960 120.400 0.079 0.000 3.192 22 K HA -0.366 4.082 4.320 0.214 0.000 0.278 22 K C -1.622 175.011 176.600 0.055 0.000 1.164 22 K CA 0.575 56.939 56.287 0.128 0.000 0.816 22 K CB -2.914 29.665 32.500 0.132 0.000 1.256 22 K HN -0.441 7.859 8.250 0.082 0.000 0.497 23 D N 0.208 120.618 120.400 0.015 0.000 2.347 23 D HA 0.133 4.749 4.640 -0.040 0.000 0.235 23 D C -0.355 175.887 176.300 -0.097 0.000 1.149 23 D CA -0.639 53.340 54.000 -0.034 0.000 0.850 23 D CB 0.907 41.697 40.800 -0.017 0.000 1.061 23 D HN -0.485 7.889 8.370 0.035 0.017 0.487 24 A N 4.671 127.385 122.820 -0.176 0.000 2.172 24 A HA -0.315 3.785 4.320 -0.367 0.000 0.216 24 A C 0.927 178.419 177.584 -0.153 0.000 1.154 24 A CA 2.700 54.579 52.037 -0.264 0.000 0.701 24 A CB -0.334 18.479 19.000 -0.311 0.000 0.789 24 A HN 0.637 8.695 8.150 -0.152 0.000 0.465 25 N N -2.041 116.602 118.700 -0.095 0.000 2.258 25 N HA -0.180 4.520 4.740 -0.068 0.000 0.183 25 N C 1.475 176.964 175.510 -0.035 0.000 1.029 25 N CA 2.659 55.672 53.050 -0.060 0.000 0.857 25 N CB -0.039 38.422 38.487 -0.043 0.000 1.008 25 N HN 0.150 8.402 8.380 -0.086 0.077 0.433 26 V N -0.837 119.063 119.914 -0.023 0.000 3.380 26 V HA -0.304 3.819 4.120 0.005 0.000 0.268 26 V C 1.432 177.534 176.094 0.013 0.000 1.168 26 V CA 2.475 64.775 62.300 0.000 0.000 1.156 26 V CB -0.465 31.361 31.823 0.005 0.000 0.785 26 V HN -0.119 8.053 8.190 -0.029 0.000 0.487 27 I N 0.552 121.118 120.570 -0.007 0.000 2.385 27 I HA -0.313 3.890 4.170 0.054 0.000 0.244 27 I C 1.047 177.190 176.117 0.043 0.000 1.089 27 I CA 3.471 64.781 61.300 0.017 0.000 1.410 27 I CB 0.319 38.296 38.000 -0.038 0.000 1.117 27 I HN -0.148 7.939 8.210 -0.042 0.097 0.429 28 K N -0.758 119.633 120.400 -0.014 0.000 2.280 28 K HA -0.367 3.949 4.320 -0.006 0.000 0.202 28 K C 1.714 178.365 176.600 0.085 0.000 1.047 28 K CA 3.372 59.653 56.287 -0.012 0.000 0.942 28 K CB -0.708 31.730 32.500 -0.103 0.000 0.739 28 K HN -0.497 7.716 8.250 -0.061 0.000 0.457 29 K N -0.742 119.697 120.400 0.066 0.000 2.031 29 K HA -0.235 4.139 4.320 0.091 0.000 0.205 29 K C 1.911 178.580 176.600 0.114 0.000 1.049 29 K CA 3.473 59.808 56.287 0.081 0.000 0.939 29 K CB -0.103 32.422 32.500 0.041 0.000 0.717 29 K HN -0.669 7.565 8.250 0.031 0.035 0.438 30 D N -0.227 120.233 120.400 0.100 0.000 2.149 30 D HA -0.324 4.347 4.640 0.053 0.000 0.194 30 D C 1.804 178.173 176.300 0.114 0.000 1.001 30 D CA 3.191 57.243 54.000 0.086 0.000 0.849 30 D CB -0.324 40.523 40.800 0.078 0.000 0.939 30 D HN -0.795 7.554 8.370 0.081 0.069 0.449 31 F N 0.492 120.453 119.950 0.020 0.000 2.026 31 F HA -0.453 4.082 4.527 0.012 0.000 0.296 31 F C 0.992 176.801 175.800 0.015 0.000 1.133 31 F CA 3.434 61.450 58.000 0.027 0.000 1.188 31 F CB 0.077 39.122 39.000 0.073 0.000 0.968 31 F HN -0.652 7.825 8.300 0.303 0.005 0.476 32 D N -1.161 119.519 120.400 0.467 0.000 2.265 32 D HA -0.374 4.431 4.640 0.275 0.000 0.208 32 D C 2.321 178.652 176.300 0.051 0.000 0.977 32 D CA 2.944 57.106 54.000 0.269 0.000 0.871 32 D CB -0.505 40.447 40.800 0.253 0.000 0.925 32 D HN -0.602 8.119 8.370 0.584 0.000 0.485 33 A N -0.341 122.498 122.820 0.031 0.000 1.829 33 A HA -0.294 4.028 4.320 0.003 0.000 0.216 33 A C 1.891 179.440 177.584 -0.059 0.000 1.207 33 A CA 3.193 55.224 52.037 -0.009 0.000 0.622 33 A CB -0.893 18.107 19.000 -0.001 0.000 0.846 33 A HN -0.165 7.927 8.150 0.079 0.106 0.447 34 E N -2.797 117.335 120.200 -0.114 0.000 2.107 34 E HA -0.320 3.975 4.350 -0.092 0.000 0.191 34 E C 2.289 178.760 176.600 -0.216 0.000 0.982 34 E CA 2.096 58.406 56.400 -0.149 0.000 0.809 34 E CB -0.245 29.350 29.700 -0.175 0.000 0.756 34 E HN -0.558 7.732 8.360 -0.116 0.000 0.459 35 c N 0.475 118.855 118.600 -0.367 0.000 2.397 35 c HA -0.341 3.872 4.570 -0.595 0.000 0.286 35 c C 1.841 175.865 174.090 -0.109 0.000 1.308 35 c CA 3.189 59.254 56.329 -0.441 0.000 1.805 35 c CB -2.009 40.054 42.510 -0.745 0.000 1.952 35 c HN 0.448 8.430 8.230 -0.414 0.000 0.518 36 K N -1.693 118.679 120.400 -0.047 0.000 2.056 36 K HA -0.215 4.154 4.320 0.082 0.000 0.205 36 K C 1.692 178.344 176.600 0.087 0.000 1.035 36 K CA 2.680 58.990 56.287 0.038 0.000 0.955 36 K CB 0.335 32.842 32.500 0.012 0.000 0.769 36 K HN -0.546 7.487 8.250 -0.085 0.167 0.447 37 K N -1.411 119.008 120.400 0.032 0.000 1.973 37 K HA -0.327 4.053 4.320 0.100 0.000 0.210 37 K C 2.633 179.307 176.600 0.123 0.000 1.045 37 K CA 3.350 59.677 56.287 0.067 0.000 0.937 37 K CB -0.295 32.209 32.500 0.006 0.000 0.721 37 K HN -0.745 7.496 8.250 -0.014 0.000 0.438 38 L N -0.777 120.470 121.223 0.040 0.000 2.034 38 L HA -0.282 4.099 4.340 0.070 0.000 0.217 38 L C 0.360 177.428 176.870 0.330 0.000 1.077 38 L CA 2.909 57.781 54.840 0.054 0.000 0.769 38 L CB 0.079 42.037 42.059 -0.168 0.000 0.890 38 L HN 0.007 8.134 8.230 -0.028 0.086 0.435 39 F N -5.545 114.395 119.950 -0.016 0.000 2.893 39 F HA 0.266 4.785 4.527 -0.014 0.000 0.340 39 F C 0.064 175.890 175.800 0.045 0.000 1.300 39 F CA -3.506 54.490 58.000 -0.007 0.000 1.227 39 F CB -1.391 37.586 39.000 -0.039 0.000 1.044 39 F HN -0.756 7.649 8.300 0.174 -0.000 0.512 40 H N 2.075 121.222 119.070 0.129 0.000 2.502 40 H HA 0.026 4.650 4.556 0.059 -0.032 0.283 40 H C 0.410 175.756 175.328 0.030 0.000 1.015 40 H CA 1.551 57.636 56.048 0.061 0.000 1.298 40 H CB 0.964 30.750 29.762 0.040 0.000 1.411 40 H HN 0.009 8.336 8.280 0.294 0.129 0.556 41 T N -3.443 110.999 114.554 -0.186 0.000 3.268 41 T HA 0.123 4.263 4.350 -0.350 0.000 0.258 41 T C -0.495 174.101 174.700 -0.174 0.000 0.966 41 T CA -1.211 60.732 62.100 -0.261 0.000 0.952 41 T CB -0.627 68.098 68.868 -0.239 0.000 1.132 41 T HN -0.065 8.121 8.240 -0.035 0.032 0.536 42 I N 2.768 123.259 120.570 -0.132 0.000 2.530 42 I HA 0.316 4.362 4.170 -0.207 0.000 0.297 42 I C -2.114 173.973 176.117 -0.050 0.000 1.011 42 I CA -4.142 57.059 61.300 -0.166 0.000 1.107 42 I CB 2.122 39.931 38.000 -0.318 0.000 1.285 42 I HN -0.700 7.391 8.210 -0.068 0.078 0.436 43 P HA 0.178 4.638 4.420 0.066 0.000 0.277 43 P C -0.613 176.813 177.300 0.211 0.000 1.354 43 P CA -0.153 62.984 63.100 0.061 0.000 0.891 43 P CB -1.148 30.565 31.700 0.021 0.000 1.058 44 F N 2.281 122.231 119.950 0.000 0.000 2.656 44 F HA -0.409 4.137 4.527 0.032 0.000 0.381 44 F C 0.406 176.242 175.800 0.061 0.000 0.603 44 F CA 1.193 59.210 58.000 0.028 0.000 1.335 44 F CB -1.110 37.903 39.000 0.022 0.000 1.836 44 F HN 0.181 8.583 8.300 0.170 0.000 0.290 45 G N -0.884 108.004 108.800 0.147 0.000 2.587 45 G HA2 -0.480 3.607 3.960 0.211 0.000 0.217 45 G HA3 -0.480 3.568 3.960 0.146 0.000 0.217 45 G C 0.330 175.319 174.900 0.147 0.000 1.240 45 G CA 2.589 47.788 45.100 0.165 0.000 0.794 45 G HN -0.484 7.661 8.290 0.117 0.215 0.580 46 T N -0.358 114.259 114.554 0.106 0.000 2.803 46 T HA -0.378 4.043 4.350 0.118 0.000 0.269 46 T C 1.593 176.299 174.700 0.009 0.000 1.052 46 T CA 2.934 65.084 62.100 0.082 0.000 1.136 46 T CB -0.798 68.121 68.868 0.084 0.000 0.864 46 T HN -0.145 8.155 8.240 0.101 0.000 0.467 47 R N 1.677 122.096 120.500 -0.136 0.000 2.070 47 R HA -0.262 3.930 4.340 -0.246 0.000 0.232 47 R C 2.007 178.183 176.300 -0.206 0.000 1.138 47 R CA 2.247 58.136 56.100 -0.351 0.000 0.936 47 R CB -0.988 28.723 30.300 -0.983 0.000 0.839 47 R HN -0.409 7.669 8.270 -0.134 0.112 0.429 48 E N -0.968 119.168 120.200 -0.107 0.000 2.204 48 E HA -0.207 4.299 4.350 0.260 0.000 0.195 48 E C 1.196 177.967 176.600 0.284 0.000 0.990 48 E CA 2.007 58.521 56.400 0.190 0.000 0.821 48 E CB -0.322 29.563 29.700 0.310 0.000 0.750 48 E HN 0.263 8.417 8.360 -0.149 0.116 0.477 49 c N -1.456 117.307 118.600 0.271 0.000 2.359 49 c HA -0.260 4.741 4.570 0.717 0.000 0.279 49 c C 2.143 176.484 174.090 0.419 0.000 1.191 49 c CA 2.923 59.544 56.329 0.487 0.000 1.764 49 c CB -0.891 41.830 42.510 0.352 0.000 2.026 49 c HN 0.017 8.245 8.230 0.181 0.110 0.442 50 D N -0.409 120.145 120.400 0.256 0.000 2.221 50 D HA -0.246 4.709 4.640 0.170 -0.213 0.204 50 D C 1.528 177.937 176.300 0.181 0.000 0.982 50 D CA 2.961 57.066 54.000 0.175 0.000 0.857 50 D CB -0.210 40.653 40.800 0.105 0.000 0.934 50 D HN -0.452 8.006 8.370 0.195 0.028 0.475 51 H N -2.091 117.030 119.070 0.085 0.000 2.547 51 H HA -0.119 4.460 4.556 0.038 0.000 0.266 51 H C -0.440 174.957 175.328 0.114 0.000 0.988 51 H CA 0.519 56.614 56.048 0.077 0.000 1.147 51 H CB -0.275 29.536 29.762 0.082 0.000 1.365 51 H HN -0.641 7.719 8.280 0.282 0.089 0.589 52 Y N -0.933 119.328 120.300 -0.066 0.000 2.594 52 Y HA -0.051 4.381 4.550 -0.197 0.000 0.283 52 Y C 0.833 176.494 175.900 -0.399 0.000 1.140 52 Y CA 1.495 59.453 58.100 -0.236 0.000 1.261 52 Y CB 2.266 40.580 38.460 -0.243 0.000 1.358 52 Y HN 0.169 8.336 8.280 0.215 0.242 0.513 53 V N -3.359 116.330 119.914 -0.376 0.000 2.828 53 V HA -0.322 3.442 4.120 -0.594 0.000 0.260 53 V C 0.064 175.997 176.094 -0.268 0.000 1.101 53 V CA 3.071 65.130 62.300 -0.402 0.000 1.123 53 V CB -0.372 31.342 31.823 -0.182 0.000 0.704 53 V HN -0.352 7.730 8.190 -0.181 0.000 0.493 54 N N -1.129 117.445 118.700 -0.210 0.000 2.733 54 N HA 0.188 4.825 4.740 -0.172 0.000 0.271 54 N C -1.709 173.683 175.510 -0.198 0.000 1.720 54 N CA 0.091 53.044 53.050 -0.162 0.000 0.803 54 N CB 1.502 39.944 38.487 -0.074 0.000 1.208 54 N HN -0.678 7.531 8.380 -0.180 0.063 0.498 55 S N -1.642 113.897 115.700 -0.268 0.000 1.408 55 S HA -0.034 4.315 4.470 -0.203 0.000 0.144 55 S C -0.972 173.452 174.600 -0.293 0.000 0.577 55 S CA 1.059 59.099 58.200 -0.266 0.000 1.608 55 S CB 0.977 63.972 63.200 -0.340 0.000 0.879 55 S HN -0.189 7.932 8.310 -0.315 0.000 0.302 56 K N 0.510 120.622 120.400 -0.480 0.000 2.501 56 K HA 0.262 4.394 4.320 -0.313 0.000 0.204 56 K C 0.244 176.497 176.600 -0.577 0.000 1.067 56 K CA -0.506 55.448 56.287 -0.555 0.000 1.060 56 K CB 1.293 33.321 32.500 -0.787 0.000 0.873 56 K HN -0.052 7.847 8.250 -0.585 0.000 0.540 57 V N 1.437 121.066 119.914 -0.475 0.000 2.581 57 V HA -0.284 3.620 4.120 -0.359 0.000 0.240 57 V C 0.355 176.324 176.094 -0.209 0.000 1.054 57 V CA 3.962 66.048 62.300 -0.357 0.000 1.076 57 V CB 0.150 31.758 31.823 -0.358 0.000 0.748 57 V HN -0.552 7.400 8.190 -0.427 -0.018 0.474 58 D N 0.086 120.381 120.400 -0.175 0.000 2.133 58 D HA -0.189 4.386 4.640 -0.109 0.000 0.195 58 D C -0.775 175.519 176.300 -0.010 0.000 0.997 58 D CA 5.309 59.248 54.000 -0.100 0.000 0.840 58 D CB -1.383 39.361 40.800 -0.092 0.000 0.947 58 D HN 0.436 8.683 8.370 -0.206 0.000 0.452 59 P HA -0.064 4.591 4.420 0.391 0.000 0.213 59 P C 0.977 178.344 177.300 0.112 0.000 1.169 59 P CA 2.042 65.278 63.100 0.228 0.000 0.885 59 P CB 0.133 31.915 31.700 0.137 0.000 0.779 60 I N -1.756 118.785 120.570 -0.049 0.000 2.087 60 I HA -0.508 3.588 4.170 -0.124 0.000 0.240 60 I C 2.316 178.405 176.117 -0.046 0.000 1.054 60 I CA 3.908 65.154 61.300 -0.090 0.000 1.311 60 I CB -0.025 37.921 38.000 -0.089 0.000 1.024 60 I HN -0.925 7.230 8.210 -0.093 0.000 0.402 61 I N -3.304 117.266 120.570 0.001 0.000 2.567 61 I HA -0.522 3.908 4.170 0.434 0.000 0.257 61 I C 1.614 177.822 176.117 0.152 0.000 1.184 61 I CA 2.881 64.236 61.300 0.092 0.000 1.451 61 I CB -0.856 36.966 38.000 -0.297 0.000 1.089 61 I HN 0.484 8.535 8.210 -0.066 0.120 0.441 62 H N 0.807 119.903 119.070 0.043 0.000 2.357 62 H HA -0.121 4.670 4.556 0.033 -0.216 0.301 62 H C 2.042 177.407 175.328 0.061 0.000 1.082 62 H CA 2.586 58.655 56.048 0.034 0.000 1.342 62 H CB -0.836 28.922 29.762 -0.007 0.000 1.389 62 H HN 0.051 8.249 8.280 0.084 0.132 0.511 63 E N 0.201 119.952 120.200 -0.749 0.000 2.007 63 E HA -0.335 3.760 4.350 -0.426 0.000 0.194 63 E C 2.431 178.955 176.600 -0.127 0.000 0.999 63 E CA 3.234 59.341 56.400 -0.488 0.000 0.811 63 E CB -0.321 29.106 29.700 -0.454 0.000 0.762 63 E HN -0.358 7.382 8.360 -0.885 0.089 0.450 64 L N -3.364 117.818 121.223 -0.068 0.000 2.349 64 L HA -0.188 4.341 4.340 -0.121 -0.262 0.220 64 L C 2.654 179.524 176.870 -0.000 0.000 1.130 64 L CA 2.515 57.302 54.840 -0.089 0.000 0.791 64 L CB -0.502 41.398 42.059 -0.265 0.000 0.918 64 L HN -0.665 7.528 8.230 -0.062 0.000 0.444 65 E N -2.009 118.274 120.200 0.139 0.000 2.152 65 E HA -0.205 4.275 4.350 0.216 0.000 0.192 65 E C 1.559 178.213 176.600 0.090 0.000 0.983 65 E CA 1.745 58.246 56.400 0.168 0.000 0.818 65 E CB -0.061 29.749 29.700 0.184 0.000 0.758 65 E HN -0.528 7.794 8.360 0.128 0.114 0.467 66 G N -2.533 106.310 108.800 0.071 0.000 2.459 66 G HA2 -0.024 3.971 3.960 0.058 0.000 0.213 66 G HA3 -0.024 3.979 3.960 0.070 0.000 0.213 66 G C 0.045 174.956 174.900 0.020 0.000 1.155 66 G CA 0.031 45.164 45.100 0.055 0.000 0.811 66 G HN -0.140 8.042 8.290 0.064 0.146 0.534 67 G N 0.244 109.041 108.800 -0.005 0.000 2.370 67 G HA2 -0.162 3.773 3.960 -0.041 0.000 0.225 67 G HA3 -0.162 3.789 3.960 -0.014 0.000 0.225 67 G C -1.411 173.467 174.900 -0.037 0.000 1.109 67 G CA -0.151 44.934 45.100 -0.025 0.000 0.871 67 G HN -0.200 8.083 8.290 -0.012 0.000 0.498 68 T N 2.686 117.207 114.554 -0.055 0.000 2.895 68 T HA 0.209 4.533 4.350 -0.043 0.000 0.283 68 T C -0.895 173.760 174.700 -0.075 0.000 1.014 68 T CA -0.361 61.703 62.100 -0.059 0.000 1.037 68 T CB 2.089 70.913 68.868 -0.072 0.000 1.006 68 T HN -0.624 7.497 8.240 -0.063 0.081 0.468 69 A N 3.389 126.175 122.820 -0.057 0.000 2.287 69 A HA 0.417 4.693 4.320 -0.073 0.000 0.273 69 A C -1.563 175.991 177.584 -0.050 0.000 1.091 69 A CA -2.920 49.084 52.037 -0.056 0.000 0.817 69 A CB -0.570 18.407 19.000 -0.038 0.000 1.069 69 A HN 0.386 8.509 8.150 -0.044 0.000 0.492 70 P HA -0.031 4.378 4.420 -0.019 0.000 0.237 70 P C -0.258 177.040 177.300 -0.002 0.000 1.178 70 P CA 1.160 64.248 63.100 -0.021 0.000 0.766 70 P CB 0.398 32.088 31.700 -0.017 0.000 0.876 71 K N -4.232 116.163 120.400 -0.008 0.000 2.358 71 K HA 0.059 4.385 4.320 0.010 0.000 0.200 71 K C -0.589 176.011 176.600 -0.000 0.000 1.030 71 K CA 0.553 56.840 56.287 0.001 0.000 1.097 71 K CB -0.023 32.476 32.500 -0.001 0.000 0.862 71 K HN -0.200 7.961 8.250 -0.018 0.078 0.534 72 D N -1.366 119.028 120.400 -0.009 0.000 2.422 72 D HA 0.121 4.760 4.640 -0.003 0.000 0.218 72 D C 1.226 177.519 176.300 -0.011 0.000 1.047 72 D CA 1.382 55.376 54.000 -0.010 0.000 0.885 72 D CB 2.056 42.846 40.800 -0.018 0.000 1.035 72 D HN -0.566 7.600 8.370 -0.017 0.194 0.502 73 V N 0.466 120.368 119.914 -0.019 0.000 2.283 73 V HA -0.283 3.810 4.120 -0.045 0.000 0.243 73 V C 0.923 177.022 176.094 0.008 0.000 1.039 73 V CA 3.749 66.033 62.300 -0.027 0.000 1.016 73 V CB 0.213 32.010 31.823 -0.044 0.000 0.650 73 V HN -0.507 7.671 8.190 -0.020 0.000 0.449 74 c N -1.501 117.115 118.600 0.027 0.000 3.329 74 c HA -0.174 4.537 4.570 0.060 -0.105 0.537 74 c C -0.394 173.718 174.090 0.037 0.000 1.034 74 c CA 1.520 57.877 56.329 0.048 0.000 1.086 74 c CB -3.517 39.030 42.510 0.062 0.000 1.392 74 c HN 0.332 8.576 8.230 0.024 0.000 0.612 75 T N 2.185 116.758 114.554 0.032 0.000 3.939 75 T HA -0.025 4.343 4.350 0.031 0.000 0.285 75 T C 0.722 175.438 174.700 0.027 0.000 0.828 75 T CA 1.330 63.447 62.100 0.027 0.000 1.205 75 T CB 0.747 69.627 68.868 0.020 0.000 0.943 75 T HN 0.524 8.725 8.240 0.031 0.058 0.427 76 K N 1.843 122.257 120.400 0.023 0.000 2.217 76 K HA -0.120 4.216 4.320 0.026 0.000 0.202 76 K C 1.104 177.727 176.600 0.038 0.000 1.051 76 K CA 2.525 58.828 56.287 0.027 0.000 0.952 76 K CB 0.107 32.621 32.500 0.024 0.000 0.736 76 K HN -0.535 7.725 8.250 0.017 0.000 0.453 77 L N -3.507 117.739 121.223 0.038 0.000 2.645 77 L HA 0.053 4.434 4.340 0.069 0.000 0.235 77 L C -0.734 176.165 176.870 0.049 0.000 1.150 77 L CA -0.394 54.477 54.840 0.052 0.000 0.911 77 L CB -1.706 40.377 42.059 0.041 0.000 1.077 77 L HN -0.404 7.815 8.230 0.028 0.027 0.438 78 N N -3.483 115.243 118.700 0.043 0.000 2.677 78 N HA -0.347 4.417 4.740 0.040 0.000 0.249 78 N C -0.009 175.533 175.510 0.053 0.000 1.073 78 N CA 1.538 54.614 53.050 0.043 0.000 0.737 78 N CB -1.863 36.646 38.487 0.037 0.000 0.999 78 N HN -0.379 7.801 8.380 0.039 0.223 0.543 79 E N -5.187 115.052 120.200 0.064 0.000 2.162 79 E HA -0.040 4.364 4.350 0.091 0.000 0.193 79 E C 0.151 176.812 176.600 0.101 0.000 0.953 79 E CA 1.263 57.718 56.400 0.091 0.000 0.849 79 E CB -0.035 29.728 29.700 0.104 0.000 0.810 79 E HN -0.004 8.362 8.360 0.058 0.028 0.470 80 c N 0.039 118.689 118.600 0.083 0.000 2.398 80 c HA -0.145 4.477 4.570 0.087 0.000 0.276 80 c C -1.339 172.790 174.090 0.064 0.000 1.222 80 c CA 1.927 58.301 56.329 0.074 0.000 1.746 80 c CB -2.273 40.271 42.510 0.056 0.000 2.039 80 c HN 0.231 8.504 8.230 0.072 0.000 0.470 81 P HA 0.000 4.445 4.420 0.042 0.000 0.000 81 P CA 0.000 63.128 63.100 0.046 0.000 0.000 81 P CB 0.000 31.723 31.700 0.038 0.000 0.000