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 1pfn_1_D DATA FIRST_RESID 3 DATA SEQUENCE MSAKELRcQc VKTTSQVRPR HITSLEVIKA GPHcPTAQLI ATLKNGRKIc DATA SEQUENCE LDLQAPLYKK IIKKLLES 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 3 M HA 0.000 4.477 4.480 -0.006 0.000 0.227 3 M C 0.000 176.295 176.300 -0.009 0.000 1.140 3 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 3 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 4 S N 2.295 117.987 115.700 -0.012 0.000 2.416 4 S HA 0.136 4.598 4.470 -0.013 0.000 0.287 4 S C -0.267 174.324 174.600 -0.015 0.000 1.139 4 S CA 0.069 58.260 58.200 -0.016 0.000 1.058 4 S CB 0.074 63.260 63.200 -0.023 0.000 0.967 4 S HN -0.106 8.196 8.310 -0.014 0.000 0.495 5 A N 4.000 126.814 122.820 -0.010 0.000 6.848 5 A HA -0.231 4.089 4.320 0.000 0.000 0.247 5 A C -1.941 175.643 177.584 -0.001 0.000 2.199 5 A CA 0.794 52.829 52.037 -0.004 0.000 0.681 5 A CB -0.176 18.820 19.000 -0.008 0.000 1.069 5 A HN 0.151 8.296 8.150 -0.008 0.000 0.381 6 K N 0.704 121.108 120.400 0.005 0.000 2.707 6 K HA 0.007 4.329 4.320 0.003 0.000 0.283 6 K C -1.433 175.174 176.600 0.011 0.000 1.105 6 K CA 0.418 56.709 56.287 0.005 0.000 1.018 6 K CB 0.840 33.342 32.500 0.004 0.000 1.315 6 K HN 0.094 8.350 8.250 0.010 0.000 0.495 7 E N 2.654 122.862 120.200 0.014 0.000 5.041 7 E HA -0.283 4.079 4.350 0.020 0.000 0.185 7 E C -1.570 175.046 176.600 0.027 0.000 1.775 7 E CA 1.288 57.699 56.400 0.018 0.000 1.128 7 E CB -0.886 28.821 29.700 0.012 0.000 1.025 7 E HN 0.279 8.646 8.360 0.011 0.000 0.332 8 L N 2.231 123.480 121.223 0.045 0.000 2.920 8 L HA 0.231 4.595 4.340 0.040 0.000 0.168 8 L C 0.019 176.918 176.870 0.048 0.000 1.141 8 L CA 1.210 56.085 54.840 0.059 0.000 0.859 8 L CB 1.531 43.655 42.059 0.109 0.000 1.398 8 L HN 0.075 8.335 8.230 0.051 0.000 0.517 9 R N -1.154 119.389 120.500 0.072 0.000 2.627 9 R HA 0.202 4.538 4.340 -0.006 0.000 0.251 9 R C -1.695 174.624 176.300 0.032 0.000 1.524 9 R CA 0.079 56.186 56.100 0.012 0.000 1.606 9 R CB 1.371 31.614 30.300 -0.096 0.000 1.396 9 R HN -0.413 7.933 8.270 0.127 0.000 0.724 10 c N 1.235 119.854 118.600 0.033 0.000 2.381 10 c HA 0.295 4.885 4.570 0.034 0.000 0.328 10 c C 0.232 174.329 174.090 0.012 0.000 1.190 10 c CA -0.963 55.384 56.329 0.030 0.000 1.369 10 c CB 1.378 43.910 42.510 0.037 0.000 2.029 10 c HN 0.085 8.331 8.230 0.027 0.000 0.448 11 Q N 3.416 123.219 119.800 0.006 0.000 2.398 11 Q HA -0.155 4.186 4.340 0.001 0.000 0.204 11 Q C 0.387 176.387 176.000 0.002 0.000 0.932 11 Q CA 0.732 56.536 55.803 0.001 0.000 0.916 11 Q CB 0.304 29.041 28.738 -0.003 0.000 1.024 11 Q HN 0.305 8.578 8.270 0.006 0.000 0.504 12 c N 2.429 121.030 118.600 0.002 0.000 2.560 12 c HA 0.152 4.721 4.570 -0.002 0.000 0.506 12 c C -0.851 173.237 174.090 -0.003 0.000 1.116 12 c CA -0.923 55.405 56.329 -0.002 0.000 1.425 12 c CB -2.853 39.654 42.510 -0.006 0.000 1.543 12 c HN -0.057 8.140 8.230 0.005 0.036 0.586 13 V N 7.020 126.934 119.914 -0.001 0.000 2.732 13 V HA 0.077 4.195 4.120 -0.002 0.000 0.297 13 V C 0.049 176.141 176.094 -0.004 0.000 1.060 13 V CA 0.088 62.387 62.300 -0.002 0.000 1.038 13 V CB 2.551 34.374 31.823 0.001 0.000 1.003 13 V HN -0.411 7.732 8.190 0.001 0.047 0.481 14 K N 3.860 124.257 120.400 -0.006 0.000 2.081 14 K HA -0.284 4.032 4.320 -0.007 0.000 0.150 14 K C -1.619 174.976 176.600 -0.008 0.000 0.905 14 K CA 1.913 58.197 56.287 -0.005 0.000 0.333 14 K CB -0.834 31.665 32.500 -0.001 0.000 0.733 14 K HN 0.332 8.578 8.250 -0.006 0.000 0.766 15 T N -1.230 113.323 114.554 -0.003 0.000 3.291 15 T HA 0.294 4.639 4.350 -0.009 0.000 0.344 15 T C -0.315 174.388 174.700 0.006 0.000 1.293 15 T CA -0.357 61.742 62.100 -0.002 0.000 1.108 15 T CB 2.880 71.749 68.868 0.001 0.000 1.231 15 T HN -0.261 7.979 8.240 0.000 0.000 0.474 16 T N 7.509 122.068 114.554 0.007 0.000 3.783 16 T HA 0.146 4.503 4.350 0.011 0.000 0.262 16 T C 0.064 174.777 174.700 0.020 0.000 1.381 16 T CA -0.339 61.769 62.100 0.012 0.000 1.155 16 T CB -1.624 67.251 68.868 0.011 0.000 1.256 16 T HN 0.630 8.872 8.240 0.003 0.000 0.807 17 S N 1.935 117.648 115.700 0.022 0.000 2.607 17 S HA -0.225 4.267 4.470 0.038 0.000 0.224 17 S C 0.526 175.142 174.600 0.028 0.000 0.969 17 S CA 0.891 59.109 58.200 0.031 0.000 0.927 17 S CB -0.191 63.028 63.200 0.032 0.000 0.772 17 S HN -0.518 7.734 8.310 0.019 0.068 0.533 18 Q N 0.029 119.843 119.800 0.023 0.000 2.308 18 Q HA -0.212 4.139 4.340 0.018 0.000 0.209 18 Q C -0.077 175.939 176.000 0.026 0.000 0.985 18 Q CA 2.213 58.029 55.803 0.021 0.000 0.881 18 Q CB 0.069 28.818 28.738 0.018 0.000 0.917 18 Q HN 0.213 8.413 8.270 0.020 0.082 0.443 19 V N -1.327 118.606 119.914 0.032 0.000 2.785 19 V HA -0.076 4.069 4.120 0.042 0.000 0.300 19 V C -0.741 175.380 176.094 0.044 0.000 1.062 19 V CA -0.224 62.102 62.300 0.043 0.000 1.029 19 V CB 0.585 32.440 31.823 0.052 0.000 1.024 19 V HN -0.976 7.190 8.190 0.032 0.044 0.477 20 R N 3.748 124.276 120.500 0.046 0.000 2.604 20 R HA 0.300 4.661 4.340 0.034 0.000 0.287 20 R C -2.081 174.252 176.300 0.056 0.000 0.970 20 R CA -2.646 53.476 56.100 0.036 0.000 0.946 20 R CB 0.549 30.855 30.300 0.011 0.000 1.127 20 R HN -0.063 8.237 8.270 0.051 0.000 0.473 21 P HA 0.163 4.635 4.420 0.087 0.000 0.278 21 P C -1.390 175.943 177.300 0.056 0.000 1.238 21 P CA -0.258 62.880 63.100 0.063 0.000 0.794 21 P CB 0.684 32.411 31.700 0.044 0.000 0.955 22 R N -0.433 120.123 120.500 0.094 0.000 4.830 22 R HA -0.015 4.349 4.340 0.041 0.000 0.032 22 R C -0.247 176.149 176.300 0.159 0.000 0.812 22 R CA 1.209 57.351 56.100 0.070 0.000 2.328 22 R CB 0.251 30.536 30.300 -0.026 0.000 0.964 22 R HN 0.308 8.654 8.270 0.125 0.000 0.476 23 H N 1.629 120.703 119.070 0.006 0.000 2.799 23 H HA 0.170 4.729 4.556 0.005 0.000 0.225 23 H C -1.592 173.741 175.328 0.008 0.000 1.904 23 H CA -2.223 53.829 56.048 0.006 0.000 1.344 23 H CB -1.524 28.241 29.762 0.005 0.000 1.744 23 H HN 0.053 8.483 8.280 0.250 0.000 0.542 24 I N 0.469 121.096 120.570 0.095 0.000 2.970 24 I HA -0.189 3.942 4.170 -0.065 0.000 0.310 24 I C -0.567 175.535 176.117 -0.024 0.000 1.010 24 I CA -1.265 60.036 61.300 0.001 0.000 1.228 24 I CB 2.120 40.144 38.000 0.040 0.000 1.433 24 I HN -0.368 7.851 8.210 0.119 0.063 0.573 25 T N 2.167 116.699 114.554 -0.035 0.000 3.232 25 T HA 0.282 4.622 4.350 -0.017 0.000 0.259 25 T C -0.283 174.412 174.700 -0.009 0.000 0.987 25 T CA 0.250 62.335 62.100 -0.026 0.000 1.096 25 T CB 2.274 71.116 68.868 -0.044 0.000 1.131 25 T HN 0.198 8.415 8.240 -0.038 0.000 0.445 26 S N 0.423 116.119 115.700 -0.008 0.000 2.588 26 S HA 0.244 4.721 4.470 0.011 0.000 0.269 26 S C -2.803 171.803 174.600 0.010 0.000 1.157 26 S CA 0.095 58.297 58.200 0.004 0.000 0.824 26 S CB 3.436 66.637 63.200 0.000 0.000 1.126 26 S HN -0.533 7.767 8.310 -0.016 0.000 0.464 27 L N -1.351 119.883 121.223 0.019 0.000 2.505 27 L HA 0.415 4.764 4.340 0.015 0.000 0.259 27 L C -1.952 174.930 176.870 0.020 0.000 0.952 27 L CA -0.579 54.275 54.840 0.023 0.000 0.840 27 L CB 3.636 45.720 42.059 0.042 0.000 1.358 27 L HN 0.028 8.271 8.230 0.021 0.000 0.409 28 E N 4.481 124.688 120.200 0.012 0.000 2.280 28 E HA 0.199 4.556 4.350 0.010 0.000 0.264 28 E C -1.678 174.922 176.600 -0.000 0.000 1.064 28 E CA -1.062 55.342 56.400 0.007 0.000 0.900 28 E CB 1.410 31.112 29.700 0.003 0.000 1.123 28 E HN -0.067 8.199 8.360 0.009 0.100 0.418 29 V N 0.615 120.526 119.914 -0.004 0.000 2.675 29 V HA 0.170 4.266 4.120 -0.040 0.000 0.266 29 V C -1.299 174.783 176.094 -0.020 0.000 0.974 29 V CA -0.664 61.622 62.300 -0.023 0.000 0.890 29 V CB 1.147 32.958 31.823 -0.021 0.000 1.055 29 V HN 0.185 8.376 8.190 0.001 0.000 0.477 30 I N 7.187 127.745 120.570 -0.020 0.000 2.428 30 I HA 0.152 4.317 4.170 -0.007 0.000 0.296 30 I C -0.775 175.327 176.117 -0.026 0.000 0.985 30 I CA -1.315 59.978 61.300 -0.012 0.000 1.260 30 I CB 1.753 39.757 38.000 0.005 0.000 1.389 30 I HN 0.262 8.458 8.210 -0.023 0.000 0.484 31 K N 6.022 126.406 120.400 -0.026 0.000 2.386 31 K HA -0.027 4.268 4.320 -0.041 0.000 0.249 31 K C -0.818 175.758 176.600 -0.040 0.000 1.055 31 K CA -0.475 55.791 56.287 -0.035 0.000 0.930 31 K CB 1.414 33.896 32.500 -0.031 0.000 1.230 31 K HN 0.268 8.507 8.250 -0.020 0.000 0.507 32 A N -0.714 122.080 122.820 -0.045 0.000 2.666 32 A HA 0.139 4.704 4.320 -0.049 -0.274 0.301 32 A C 0.188 177.724 177.584 -0.080 0.000 1.470 32 A CA 0.253 52.258 52.037 -0.053 0.000 1.159 32 A CB -0.541 18.432 19.000 -0.045 0.000 1.116 32 A HN 0.279 8.404 8.150 -0.041 0.000 0.548 33 G N 3.477 112.207 108.800 -0.117 0.000 2.514 33 G HA2 0.155 4.027 3.960 -0.148 0.000 0.245 33 G HA3 0.155 3.948 3.960 -0.279 0.000 0.245 33 G C -1.577 173.170 174.900 -0.254 0.000 1.488 33 G CA -0.829 44.150 45.100 -0.203 0.000 1.063 33 G HN -0.484 7.748 8.290 -0.097 0.000 0.557 34 P HA -0.101 4.221 4.420 -0.163 0.000 0.211 34 P C 0.253 177.398 177.300 -0.258 0.000 1.188 34 P CA 1.880 64.808 63.100 -0.286 0.000 0.904 34 P CB -0.025 31.525 31.700 -0.250 0.000 0.765 35 H N -4.505 114.561 119.070 -0.007 0.000 2.489 35 H HA -0.136 4.416 4.556 -0.007 0.000 0.295 35 H C -0.229 175.094 175.328 -0.009 0.000 1.082 35 H CA 0.881 56.925 56.048 -0.008 0.000 1.295 35 H CB -0.342 29.416 29.762 -0.007 0.000 1.380 35 H HN -0.019 7.519 8.280 -1.237 0.000 0.548 36 c N 1.810 120.373 118.600 -0.062 0.000 2.816 36 c HA 0.504 5.089 4.570 0.025 0.000 0.255 36 c C -1.693 172.364 174.090 -0.056 0.000 1.141 36 c CA -3.001 53.323 56.329 -0.008 0.000 1.554 36 c CB -0.503 42.029 42.510 0.036 0.000 1.778 36 c HN 0.210 8.194 8.230 -0.314 0.058 0.429 37 P HA 0.145 4.665 4.420 -0.059 -0.136 0.233 37 P C -0.795 176.485 177.300 -0.033 0.000 1.167 37 P CA 0.583 63.657 63.100 -0.044 0.000 0.770 37 P CB 0.384 32.066 31.700 -0.032 0.000 0.837 38 T N -0.412 114.127 114.554 -0.025 0.000 2.918 38 T HA -0.013 4.323 4.350 -0.024 0.000 0.283 38 T C -0.808 173.873 174.700 -0.031 0.000 1.001 38 T CA -1.720 60.365 62.100 -0.024 0.000 1.041 38 T CB 1.528 70.386 68.868 -0.017 0.000 1.028 38 T HN -0.622 7.550 8.240 -0.020 0.056 0.511 39 A N 3.880 126.678 122.820 -0.037 0.000 2.488 39 A HA -0.103 4.189 4.320 -0.047 0.000 0.249 39 A C -1.214 176.339 177.584 -0.051 0.000 1.083 39 A CA 0.949 52.956 52.037 -0.050 0.000 0.768 39 A CB 0.206 19.166 19.000 -0.065 0.000 1.017 39 A HN 0.270 8.399 8.150 -0.035 0.000 0.496 40 Q N 4.224 123.995 119.800 -0.048 0.000 2.292 40 Q HA 0.322 4.637 4.340 -0.042 0.000 0.270 40 Q C -2.137 173.834 176.000 -0.048 0.000 1.024 40 Q CA -0.655 55.124 55.803 -0.039 0.000 0.768 40 Q CB 3.337 32.068 28.738 -0.011 0.000 1.250 40 Q HN -0.114 8.128 8.270 -0.046 0.000 0.447 41 L N 1.015 122.202 121.223 -0.060 0.000 2.436 41 L HA 0.605 4.920 4.340 -0.042 0.000 0.268 41 L C -1.991 174.859 176.870 -0.034 0.000 0.974 41 L CA -1.213 53.592 54.840 -0.058 0.000 0.826 41 L CB 2.607 44.600 42.059 -0.109 0.000 1.291 41 L HN 0.111 8.304 8.230 -0.061 0.000 0.406 42 I N -0.058 120.502 120.570 -0.016 0.000 3.076 42 I HA 0.423 4.680 4.170 -0.006 -0.091 0.313 42 I C -0.713 175.406 176.117 0.003 0.000 1.053 42 I CA -2.820 58.477 61.300 -0.006 0.000 1.048 42 I CB 3.440 41.438 38.000 -0.003 0.000 1.264 42 I HN 0.251 8.453 8.210 -0.014 0.000 0.498 43 A N 0.646 123.470 122.820 0.007 0.000 2.524 43 A HA 0.775 5.103 4.320 0.015 0.000 0.289 43 A C -2.285 175.300 177.584 0.002 0.000 1.248 43 A CA -0.846 51.198 52.037 0.012 0.000 0.712 43 A CB 3.049 22.064 19.000 0.026 0.000 1.312 43 A HN 0.187 8.340 8.150 0.004 0.000 0.441 44 T N -1.734 112.818 114.554 -0.004 0.000 2.993 44 T HA 0.795 5.394 4.350 -0.024 -0.263 0.312 44 T C -1.046 173.625 174.700 -0.048 0.000 1.115 44 T CA -1.011 61.076 62.100 -0.023 0.000 1.027 44 T CB 2.933 71.788 68.868 -0.021 0.000 1.116 44 T HN 0.052 8.294 8.240 0.003 0.000 0.464 45 L N 1.598 122.770 121.223 -0.085 0.000 2.687 45 L HA 0.345 4.577 4.340 -0.180 0.000 0.252 45 L C 0.552 177.284 176.870 -0.231 0.000 1.115 45 L CA -2.740 51.985 54.840 -0.191 0.000 0.893 45 L CB 1.734 43.656 42.059 -0.229 0.000 1.670 45 L HN -0.140 8.048 8.230 -0.070 0.000 0.531 46 K N -1.140 119.009 120.400 -0.418 0.000 2.062 46 K HA -0.323 3.901 4.320 -0.160 0.000 0.205 46 K C 0.574 177.077 176.600 -0.162 0.000 1.051 46 K CA 2.854 58.986 56.287 -0.259 0.000 0.941 46 K CB 0.350 32.682 32.500 -0.280 0.000 0.719 46 K HN -0.274 7.502 8.250 -0.790 0.000 0.440 47 N N -1.002 117.592 118.700 -0.177 0.000 2.466 47 N HA -0.010 4.699 4.740 -0.052 0.000 0.263 47 N C -0.015 175.454 175.510 -0.069 0.000 1.178 47 N CA 0.009 53.012 53.050 -0.078 0.000 0.983 47 N CB -1.146 37.317 38.487 -0.039 0.000 1.331 47 N HN -0.326 7.879 8.380 -0.292 0.000 0.500 48 G N 1.768 110.535 108.800 -0.055 0.000 2.498 48 G HA2 -0.366 3.565 3.960 -0.049 0.000 0.295 48 G HA3 -0.366 3.575 3.960 -0.032 0.000 0.295 48 G C -1.367 173.514 174.900 -0.032 0.000 0.657 48 G CA 1.105 46.180 45.100 -0.042 0.000 1.702 48 G HN -0.004 8.239 8.290 -0.052 0.016 0.369 49 R N -1.519 118.959 120.500 -0.037 0.000 2.885 49 R HA 0.329 4.659 4.340 -0.017 0.000 0.260 49 R C -2.473 173.815 176.300 -0.020 0.000 1.107 49 R CA -1.906 54.181 56.100 -0.023 0.000 0.978 49 R CB 2.275 32.565 30.300 -0.017 0.000 1.227 49 R HN -0.961 7.275 8.270 -0.051 0.003 0.473 50 K N 0.072 120.465 120.400 -0.011 0.000 2.565 50 K HA 0.361 4.816 4.320 -0.009 -0.140 0.249 50 K C -1.234 175.366 176.600 0.000 0.000 0.958 50 K CA -0.644 55.639 56.287 -0.007 0.000 0.806 50 K CB 1.547 34.043 32.500 -0.007 0.000 1.194 50 K HN 0.177 8.422 8.250 -0.008 0.000 0.434 51 I N -0.820 119.753 120.570 0.005 0.000 4.701 51 I HA 0.677 4.852 4.170 0.008 0.000 0.198 51 I C -1.374 174.748 176.117 0.009 0.000 1.312 51 I CA -2.965 58.342 61.300 0.010 0.000 1.480 51 I CB 1.806 39.818 38.000 0.020 0.000 1.461 51 I HN 0.057 8.270 8.210 0.005 0.000 0.513 52 c N -2.430 116.177 118.600 0.011 0.000 3.279 52 c HA 0.242 4.864 4.570 0.003 -0.051 0.386 52 c C -2.188 171.905 174.090 0.005 0.000 1.081 52 c CA -0.448 55.884 56.329 0.004 0.000 1.192 52 c CB 1.574 44.082 42.510 -0.003 0.000 1.552 52 c HN -0.029 8.210 8.230 0.016 0.000 0.559 53 L N 0.153 121.373 121.223 -0.005 0.000 2.177 53 L HA 0.596 4.943 4.340 0.012 0.000 0.255 53 L C -1.991 174.844 176.870 -0.060 0.000 1.065 53 L CA -1.511 53.328 54.840 -0.002 0.000 0.982 53 L CB 3.534 45.621 42.059 0.047 0.000 1.559 53 L HN -0.162 8.059 8.230 -0.015 0.000 0.492 54 D N -3.869 116.484 120.400 -0.078 0.000 2.592 54 D HA 0.100 4.655 4.640 -0.142 0.000 0.259 54 D C -0.784 175.265 176.300 -0.420 0.000 1.144 54 D CA -1.213 52.695 54.000 -0.153 0.000 1.080 54 D CB 0.895 41.657 40.800 -0.063 0.000 1.225 54 D HN -0.042 8.320 8.370 -0.014 0.000 0.619 55 L N -2.823 118.158 121.223 -0.403 0.000 2.749 55 L HA 0.137 3.468 4.340 -1.681 0.000 0.242 55 L C -0.374 176.389 176.870 -0.179 0.000 1.103 55 L CA 1.247 55.680 54.840 -0.678 0.000 0.906 55 L CB 1.194 43.016 42.059 -0.396 0.000 1.228 55 L HN 0.036 8.131 8.230 -0.225 0.000 0.517 56 Q N -0.716 119.057 119.800 -0.045 0.000 2.375 56 Q HA -0.004 4.397 4.340 0.101 0.000 0.316 56 Q C -1.323 174.742 176.000 0.107 0.000 0.927 56 Q CA -0.396 55.443 55.803 0.060 0.000 1.029 56 Q CB -0.750 28.000 28.738 0.019 0.000 1.202 56 Q HN -0.051 8.168 8.270 -0.085 0.000 0.431 57 A N -1.513 121.434 122.820 0.211 0.000 2.572 57 A HA 0.490 4.878 4.320 0.113 0.000 0.295 57 A C -2.505 175.207 177.584 0.214 0.000 1.072 57 A CA -2.352 49.791 52.037 0.178 0.000 0.691 57 A CB 1.311 20.394 19.000 0.138 0.000 1.291 57 A HN -0.578 7.698 8.150 0.347 0.082 0.404 58 P HA -0.036 4.355 4.420 -0.047 0.000 0.245 58 P C 0.050 177.350 177.300 0.000 0.000 1.212 58 P CA 1.066 64.171 63.100 0.008 0.000 0.774 58 P CB 0.549 32.250 31.700 0.002 0.000 0.999 59 L N -1.022 120.249 121.223 0.080 0.000 2.007 59 L HA -0.239 4.123 4.340 0.036 0.000 0.205 59 L C 1.651 178.571 176.870 0.083 0.000 1.073 59 L CA 2.985 57.871 54.840 0.076 0.000 0.744 59 L CB -0.545 41.575 42.059 0.102 0.000 0.898 59 L HN -0.396 7.833 8.230 0.128 0.078 0.435 60 Y N -4.232 116.074 120.300 0.009 0.000 2.421 60 Y HA -0.263 4.294 4.550 0.012 0.000 0.292 60 Y C 1.004 176.909 175.900 0.008 0.000 1.136 60 Y CA 1.615 59.721 58.100 0.010 0.000 1.255 60 Y CB -1.121 37.344 38.460 0.008 0.000 0.991 60 Y HN -0.338 8.212 8.280 0.451 0.000 0.552 61 K N -0.824 119.087 120.400 -0.815 0.000 2.283 61 K HA -0.317 3.430 4.320 -0.955 0.000 0.202 61 K C 2.276 178.691 176.600 -0.309 0.000 1.048 61 K CA 2.853 58.714 56.287 -0.711 0.000 0.948 61 K CB -0.539 31.681 32.500 -0.467 0.000 0.742 61 K HN -0.209 7.618 8.250 -0.488 0.130 0.458 62 K N -0.936 119.355 120.400 -0.183 0.000 2.228 62 K HA -0.185 4.082 4.320 -0.088 0.000 0.202 62 K C 2.217 178.777 176.600 -0.067 0.000 1.051 62 K CA 2.733 58.965 56.287 -0.091 0.000 0.960 62 K CB 0.012 32.486 32.500 -0.044 0.000 0.743 62 K HN -0.526 7.464 8.250 -0.165 0.161 0.458 63 I N 0.767 121.300 120.570 -0.062 0.000 2.141 63 I HA -0.461 3.713 4.170 0.006 0.000 0.236 63 I C 1.714 177.813 176.117 -0.030 0.000 1.071 63 I CA 3.612 64.906 61.300 -0.011 0.000 1.345 63 I CB 0.118 38.147 38.000 0.047 0.000 1.066 63 I HN -0.842 7.162 8.210 -0.086 0.155 0.406 64 I N -1.236 119.293 120.570 -0.068 0.000 2.264 64 I HA -0.638 3.527 4.170 -0.009 0.000 0.248 64 I C 1.944 178.024 176.117 -0.061 0.000 1.111 64 I CA 4.375 65.642 61.300 -0.054 0.000 1.382 64 I CB -0.510 37.436 38.000 -0.089 0.000 1.060 64 I HN -0.221 7.917 8.210 -0.121 0.000 0.418 65 K N -1.328 119.018 120.400 -0.091 0.000 2.147 65 K HA -0.333 3.952 4.320 -0.058 0.000 0.205 65 K C 2.352 178.929 176.600 -0.038 0.000 1.049 65 K CA 3.517 59.765 56.287 -0.065 0.000 0.936 65 K CB -0.449 32.005 32.500 -0.077 0.000 0.722 65 K HN -0.285 7.773 8.250 -0.134 0.112 0.446 66 K N -1.783 118.598 120.400 -0.031 0.000 2.288 66 K HA -0.196 4.116 4.320 -0.013 0.000 0.201 66 K C 1.695 178.291 176.600 -0.006 0.000 1.048 66 K CA 2.563 58.843 56.287 -0.013 0.000 0.956 66 K CB -0.047 32.452 32.500 -0.003 0.000 0.746 66 K HN -0.523 7.576 8.250 -0.040 0.127 0.461 67 L N -3.209 118.010 121.223 -0.007 0.000 2.375 67 L HA -0.113 4.230 4.340 0.004 0.000 0.215 67 L C 1.372 178.240 176.870 -0.003 0.000 1.108 67 L CA 1.900 56.740 54.840 0.000 0.000 0.830 67 L CB 0.103 42.165 42.059 0.006 0.000 0.959 67 L HN -0.839 7.213 8.230 -0.014 0.169 0.457 68 L N -2.031 119.186 121.223 -0.010 0.000 2.162 68 L HA -0.184 4.153 4.340 -0.006 0.000 0.205 68 L C 1.464 178.329 176.870 -0.008 0.000 1.086 68 L CA 2.281 57.115 54.840 -0.010 0.000 0.778 68 L CB 0.273 42.322 42.059 -0.016 0.000 0.928 68 L HN -0.153 7.924 8.230 -0.016 0.144 0.446 69 E N -0.944 119.250 120.200 -0.010 0.000 2.233 69 E HA -0.277 4.068 4.350 -0.009 0.000 0.199 69 E C 0.554 177.152 176.600 -0.004 0.000 1.004 69 E CA 1.849 58.245 56.400 -0.008 0.000 0.819 69 E CB -0.316 29.379 29.700 -0.008 0.000 0.738 69 E HN -0.467 7.886 8.360 -0.013 0.000 0.478 70 S N 0.000 115.699 115.700 -0.002 0.000 0.000 70 S HA 0.000 4.470 4.470 0.000 0.000 0.000 70 S CA 0.000 58.200 58.200 0.000 0.000 0.000 70 S CB 0.000 63.201 63.200 0.002 0.000 0.000 70 S HN 0.000 8.271 8.310 -0.002 0.038 0.000