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 2rn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSFTMPGLVD SNPAPPESQE KKPLKPCCAc PETKKARDAc IIEKGEEHcG DATA SEQUENCE HLIEAHKEcM RALGFKI 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 3.979 3.960 0.032 0.000 0.244 1 G C 0.000 174.928 174.900 0.046 0.000 0.946 1 G CA 0.000 45.119 45.100 0.032 0.000 0.502 2 S N 2.402 118.136 115.700 0.057 0.000 2.588 2 S HA 0.188 4.717 4.470 0.099 0.000 0.275 2 S C -0.114 174.565 174.600 0.131 0.000 1.130 2 S CA -0.717 57.536 58.200 0.088 0.000 0.855 2 S CB 2.130 65.368 63.200 0.064 0.000 1.116 2 S HN -0.167 8.169 8.310 0.043 0.000 0.472 3 F N 3.721 123.671 119.950 0.000 0.000 2.102 3 F HA -0.191 4.336 4.527 0.000 0.000 0.298 3 F C 0.018 175.818 175.800 0.000 0.000 1.105 3 F CA 0.993 58.994 58.000 0.000 0.000 1.239 3 F CB 0.189 39.190 39.000 0.000 0.000 0.991 3 F HN 0.125 8.597 8.300 0.286 0.000 0.474 4 T N -3.097 111.406 114.554 -0.086 0.000 0.541 4 T HA -0.283 4.032 4.350 -0.059 0.000 0.774 4 T C -1.073 173.445 174.700 -0.303 0.000 0.992 4 T CA 0.435 62.434 62.100 -0.168 0.000 4.077 4 T CB 0.001 68.777 68.868 -0.154 0.000 2.303 4 T HN -0.625 7.673 8.240 0.095 0.000 0.398 5 M N -0.634 118.867 119.600 -0.166 0.000 3.320 5 M HA 0.304 4.658 4.480 -0.212 0.000 0.414 5 M C -1.697 174.547 176.300 -0.094 0.000 1.553 5 M CA -0.990 54.231 55.300 -0.132 0.000 0.742 5 M CB 0.738 33.320 32.600 -0.030 0.000 1.434 5 M HN 0.009 8.236 8.290 -0.105 0.000 0.505 6 P HA 0.091 4.478 4.420 -0.054 0.000 0.239 6 P C 0.223 177.490 177.300 -0.055 0.000 1.184 6 P CA 0.976 64.033 63.100 -0.071 0.000 0.760 6 P CB -0.164 31.491 31.700 -0.075 0.000 0.884 7 G N -0.708 108.059 108.800 -0.056 0.000 2.985 7 G HA2 -0.031 3.910 3.960 -0.032 0.000 0.209 7 G HA3 -0.031 3.908 3.960 -0.035 0.000 0.209 7 G C -0.959 173.929 174.900 -0.020 0.000 1.165 7 G CA -0.129 44.949 45.100 -0.036 0.000 0.776 7 G HN 0.293 8.450 8.290 -0.074 0.089 0.541 8 L N -4.965 116.246 121.223 -0.019 0.000 2.459 8 L HA 0.624 4.960 4.340 -0.007 0.000 0.238 8 L C -1.010 175.855 176.870 -0.008 0.000 1.152 8 L CA -0.191 54.644 54.840 -0.008 0.000 1.091 8 L CB 0.917 42.976 42.059 0.000 0.000 1.596 8 L HN -0.592 7.561 8.230 -0.026 0.061 0.422 9 V N -1.565 118.348 119.914 -0.002 0.000 3.426 9 V HA 0.185 4.302 4.120 -0.004 0.000 0.271 9 V C -0.022 176.074 176.094 0.003 0.000 1.530 9 V CA -0.154 62.145 62.300 -0.002 0.000 1.021 9 V CB 0.757 32.578 31.823 -0.002 0.000 0.824 9 V HN 0.137 8.327 8.190 0.001 0.000 0.432 10 D N -0.183 120.221 120.400 0.007 0.000 3.215 10 D HA -0.258 4.389 4.640 0.012 0.000 0.194 10 D C -1.362 174.944 176.300 0.009 0.000 1.369 10 D CA 1.604 55.610 54.000 0.011 0.000 1.068 10 D CB -0.216 40.594 40.800 0.016 0.000 0.604 10 D HN -0.228 8.146 8.370 0.006 0.000 0.683 11 S N -0.636 115.070 115.700 0.010 0.000 2.636 11 S HA 0.032 4.506 4.470 0.007 0.000 0.268 11 S C -1.493 173.113 174.600 0.009 0.000 1.159 11 S CA -0.601 57.604 58.200 0.008 0.000 0.815 11 S CB 0.621 63.826 63.200 0.008 0.000 1.130 11 S HN -0.044 8.274 8.310 0.013 0.000 0.471 12 N N 1.403 120.107 118.700 0.008 0.000 2.483 12 N HA 0.213 4.959 4.740 0.009 0.000 0.269 12 N C -2.238 173.276 175.510 0.008 0.000 1.209 12 N CA -1.155 51.900 53.050 0.008 0.000 0.969 12 N CB -0.029 38.462 38.487 0.007 0.000 1.173 12 N HN -0.041 8.343 8.380 0.007 0.000 0.475 13 P HA 0.016 4.441 4.420 0.008 0.000 0.271 13 P C -1.644 175.660 177.300 0.007 0.000 1.226 13 P CA 0.317 63.421 63.100 0.008 0.000 0.765 13 P CB 0.475 32.179 31.700 0.008 0.000 0.835 14 A N 3.799 126.623 122.820 0.007 0.000 2.594 14 A HA 0.293 4.617 4.320 0.006 0.000 0.295 14 A C -2.383 175.206 177.584 0.007 0.000 1.071 14 A CA -1.473 50.568 52.037 0.007 0.000 0.685 14 A CB 1.173 20.176 19.000 0.006 0.000 1.285 14 A HN -0.143 8.011 8.150 0.007 0.000 0.405 15 P HA 0.264 4.689 4.420 0.008 0.000 0.272 15 P C -1.357 175.947 177.300 0.007 0.000 1.254 15 P CA -1.236 61.868 63.100 0.007 0.000 0.795 15 P CB -0.693 31.012 31.700 0.008 0.000 1.022 16 P HA 0.016 4.441 4.420 0.007 0.000 0.235 16 P C -0.986 176.318 177.300 0.007 0.000 1.765 16 P CA -0.351 62.754 63.100 0.008 0.000 1.034 16 P CB -1.804 29.901 31.700 0.009 0.000 1.984 17 E N -0.593 119.611 120.200 0.006 0.000 8.027 17 E HA -0.245 4.108 4.350 0.005 0.000 0.470 17 E C -2.061 174.543 176.600 0.005 0.000 0.808 17 E CA 0.414 56.818 56.400 0.005 0.000 1.520 17 E CB 0.167 29.870 29.700 0.005 0.000 0.979 17 E HN 0.042 8.334 8.360 0.006 0.071 0.262 18 S N 2.782 118.485 115.700 0.005 0.000 2.578 18 S HA 0.190 4.663 4.470 0.005 0.000 0.301 18 S C -0.700 173.902 174.600 0.004 0.000 1.091 18 S CA -0.993 57.210 58.200 0.005 0.000 1.032 18 S CB 1.231 64.434 63.200 0.004 0.000 1.064 18 S HN 0.036 8.349 8.310 0.004 0.000 0.508 19 Q N 2.165 121.967 119.800 0.004 0.000 2.317 19 Q HA -0.197 4.144 4.340 0.003 0.000 0.286 19 Q C 0.034 176.035 176.000 0.002 0.000 1.198 19 Q CA 1.594 57.399 55.803 0.003 0.000 0.973 19 Q CB -0.744 27.995 28.738 0.002 0.000 1.207 19 Q HN 0.440 8.713 8.270 0.004 0.000 0.416 20 E N 3.801 124.002 120.200 0.002 0.000 2.968 20 E HA 0.101 4.452 4.350 0.001 0.000 0.202 20 E C -0.974 175.627 176.600 0.001 0.000 0.979 20 E CA -0.090 56.311 56.400 0.001 0.000 1.192 20 E CB 0.569 30.270 29.700 0.002 0.000 1.059 20 E HN 0.248 8.609 8.360 0.002 0.000 0.470 21 K N 0.374 120.774 120.400 0.001 0.000 2.565 21 K HA 0.257 4.577 4.320 -0.000 0.000 0.249 21 K C -0.972 175.628 176.600 -0.000 0.000 0.958 21 K CA -0.307 55.980 56.287 0.000 0.000 0.806 21 K CB 0.768 33.268 32.500 0.000 0.000 1.194 21 K HN -0.468 7.782 8.250 0.001 0.000 0.434 22 K N 3.652 124.051 120.400 -0.000 0.000 3.309 22 K HA 0.372 4.692 4.320 -0.001 0.000 0.187 22 K C -1.668 174.932 176.600 -0.001 0.000 1.085 22 K CA -0.836 55.450 56.287 -0.001 0.000 0.867 22 K CB 0.733 33.233 32.500 -0.001 0.000 0.846 22 K HN 0.218 8.468 8.250 -0.000 0.000 0.522 23 P HA 0.141 4.561 4.420 -0.001 0.000 0.274 23 P C -1.195 176.105 177.300 -0.000 0.000 1.231 23 P CA -0.634 62.466 63.100 -0.001 0.000 0.790 23 P CB 0.954 32.653 31.700 -0.001 0.000 0.951 24 L N 2.650 123.873 121.223 -0.000 0.000 2.456 24 L HA -0.007 4.333 4.340 0.001 0.000 0.277 24 L C -0.075 176.796 176.870 0.001 0.000 1.124 24 L CA 0.691 55.531 54.840 0.001 0.000 0.880 24 L CB -0.216 41.844 42.059 0.001 0.000 1.192 24 L HN 0.080 8.309 8.230 -0.000 0.000 0.463 25 K N 5.318 125.720 120.400 0.002 0.000 2.954 25 K HA 0.396 4.718 4.320 0.003 0.000 0.171 25 K C -2.052 174.553 176.600 0.007 0.000 1.079 25 K CA -2.522 53.767 56.287 0.004 0.000 0.908 25 K CB -0.038 32.464 32.500 0.003 0.000 1.142 25 K HN 0.423 8.675 8.250 0.002 0.000 0.613 26 P HA 0.122 4.547 4.420 0.007 0.000 0.271 26 P C -1.091 176.217 177.300 0.014 0.000 1.220 26 P CA 0.257 63.361 63.100 0.008 0.000 0.768 26 P CB 0.420 32.123 31.700 0.006 0.000 0.848 27 C N 2.770 122.081 119.300 0.017 0.000 3.255 27 C HA 0.324 4.799 4.460 0.025 0.000 0.370 27 C C -0.814 174.188 174.990 0.022 0.000 1.823 27 C CA -0.569 58.465 59.018 0.026 0.000 1.131 27 C CB 1.738 29.504 27.740 0.042 0.000 2.141 27 C HN 0.019 8.257 8.230 0.013 0.000 0.419 28 C N 1.480 120.797 119.300 0.028 0.000 3.365 28 C HA 0.167 4.630 4.460 0.004 0.000 0.266 28 C C -0.647 174.348 174.990 0.008 0.000 1.631 28 C CA -0.341 58.684 59.018 0.012 0.000 1.789 28 C CB -0.254 27.488 27.740 0.003 0.000 3.088 28 C HN 0.269 8.525 8.230 0.043 0.000 0.547 29 A N 2.569 125.417 122.820 0.045 0.000 3.048 29 A HA -0.007 4.311 4.320 -0.003 0.000 0.264 29 A C -0.675 176.912 177.584 0.006 0.000 1.796 29 A CA -0.150 51.925 52.037 0.064 0.000 1.445 29 A CB -1.816 17.334 19.000 0.250 0.000 1.074 29 A HN -0.131 8.056 8.150 0.062 0.000 0.621 30 c N -1.647 116.920 118.600 -0.054 0.000 3.592 30 c HA -0.319 4.209 4.570 -0.069 0.000 0.281 30 c C -0.456 173.597 174.090 -0.062 0.000 1.400 30 c CA -0.930 55.357 56.329 -0.070 0.000 2.104 30 c CB -3.428 39.020 42.510 -0.103 0.000 1.369 30 c HN 0.094 8.234 8.230 -0.064 0.051 0.597 31 P HA -0.384 4.012 4.420 -0.041 0.000 0.216 31 P C 1.173 178.420 177.300 -0.089 0.000 1.167 31 P CA 2.771 65.842 63.100 -0.049 0.000 0.914 31 P CB 0.157 31.839 31.700 -0.030 0.000 0.793 32 E N -2.649 117.496 120.200 -0.092 0.000 2.086 32 E HA -0.404 3.888 4.350 -0.097 0.000 0.200 32 E C 1.898 178.346 176.600 -0.253 0.000 1.012 32 E CA 3.156 59.484 56.400 -0.119 0.000 0.812 32 E CB -1.645 28.008 29.700 -0.079 0.000 0.743 32 E HN 0.521 8.840 8.360 -0.068 0.000 0.453 33 T N -1.328 113.030 114.554 -0.326 0.000 2.698 33 T HA -0.257 3.353 4.350 -1.233 0.000 0.260 33 T C 1.809 176.036 174.700 -0.789 0.000 1.044 33 T CA 2.697 64.334 62.100 -0.771 0.000 1.149 33 T CB 0.013 68.691 68.868 -0.317 0.000 0.864 33 T HN -0.364 7.747 8.240 -0.200 0.009 0.419 34 K N 2.071 122.290 120.400 -0.301 0.000 2.015 34 K HA -0.419 3.856 4.320 -0.075 0.000 0.216 34 K C 2.264 178.789 176.600 -0.124 0.000 1.052 34 K CA 3.204 59.411 56.287 -0.134 0.000 0.937 34 K CB -0.517 31.953 32.500 -0.051 0.000 0.719 34 K HN -0.346 7.777 8.250 -0.212 0.000 0.446 35 K N -1.902 118.422 120.400 -0.127 0.000 2.057 35 K HA -0.260 4.032 4.320 -0.048 0.000 0.206 35 K C 2.177 178.730 176.600 -0.078 0.000 1.050 35 K CA 2.545 58.785 56.287 -0.079 0.000 0.935 35 K CB -0.326 32.134 32.500 -0.067 0.000 0.715 35 K HN -0.214 7.958 8.250 -0.131 0.000 0.439 36 A N -1.235 121.502 122.820 -0.138 0.000 1.930 36 A HA -0.216 4.092 4.320 -0.020 0.000 0.217 36 A C 2.129 179.727 177.584 0.024 0.000 1.175 36 A CA 2.795 54.791 52.037 -0.069 0.000 0.627 36 A CB -0.750 18.205 19.000 -0.076 0.000 0.815 36 A HN -0.379 7.643 8.150 -0.213 0.000 0.443 37 R N -1.300 119.205 120.500 0.008 0.000 2.103 37 R HA -0.409 4.069 4.340 0.231 0.000 0.234 37 R C 2.058 178.390 176.300 0.055 0.000 1.132 37 R CA 3.607 59.798 56.100 0.153 0.000 0.925 37 R CB -0.402 29.989 30.300 0.151 0.000 0.842 37 R HN 0.132 8.150 8.270 -0.243 0.106 0.430 38 D N -1.540 118.873 120.400 0.023 0.000 2.149 38 D HA -0.236 4.419 4.640 0.025 0.000 0.198 38 D C 1.827 178.139 176.300 0.021 0.000 0.990 38 D CA 3.451 57.462 54.000 0.019 0.000 0.839 38 D CB 0.038 40.842 40.800 0.007 0.000 0.948 38 D HN -0.487 7.883 8.370 0.001 0.000 0.460 39 A N -1.108 121.723 122.820 0.018 0.000 1.917 39 A HA -0.304 4.027 4.320 0.018 0.000 0.219 39 A C 2.261 179.863 177.584 0.031 0.000 1.182 39 A CA 3.234 55.283 52.037 0.021 0.000 0.633 39 A CB -0.847 18.164 19.000 0.019 0.000 0.819 39 A HN -0.443 7.713 8.150 0.010 0.000 0.448 40 c N -1.836 116.785 118.600 0.035 0.000 2.453 40 c HA -0.257 4.345 4.570 0.053 0.000 0.277 40 c C 1.674 175.797 174.090 0.056 0.000 1.262 40 c CA 3.128 59.485 56.329 0.045 0.000 1.718 40 c CB -1.560 40.964 42.510 0.024 0.000 2.031 40 c HN -0.508 7.742 8.230 0.033 0.000 0.480 41 I N 0.903 121.501 120.570 0.046 0.000 2.286 41 I HA -0.513 3.593 4.170 0.066 0.103 0.248 41 I C 2.184 178.330 176.117 0.049 0.000 1.115 41 I CA 3.860 65.190 61.300 0.050 0.000 1.392 41 I CB -0.210 37.812 38.000 0.036 0.000 1.065 41 I HN -0.641 7.590 8.210 0.035 0.000 0.418 42 I N -1.582 119.010 120.570 0.037 0.000 2.248 42 I HA -0.525 3.662 4.170 0.029 0.000 0.248 42 I C 1.661 177.798 176.117 0.034 0.000 1.107 42 I CA 3.714 65.032 61.300 0.031 0.000 1.373 42 I CB -0.086 37.928 38.000 0.024 0.000 1.055 42 I HN 0.384 8.614 8.210 0.033 0.000 0.418 43 E N -1.900 118.324 120.200 0.040 0.000 2.162 43 E HA -0.067 4.298 4.350 0.025 0.000 0.193 43 E C 1.069 177.692 176.600 0.038 0.000 0.953 43 E CA 1.848 58.268 56.400 0.033 0.000 0.849 43 E CB 1.192 30.911 29.700 0.032 0.000 0.810 43 E HN -0.542 7.710 8.360 0.043 0.134 0.470 44 K N -3.922 116.519 120.400 0.067 0.000 2.267 44 K HA 0.146 4.486 4.320 0.033 0.000 0.213 44 K C -0.402 176.324 176.600 0.209 0.000 1.060 44 K CA 0.515 56.862 56.287 0.101 0.000 0.935 44 K CB 1.964 34.534 32.500 0.116 0.000 1.096 44 K HN 0.077 8.371 8.250 0.073 0.000 0.468 45 G N -2.603 106.309 108.800 0.186 0.000 2.333 45 G HA2 -0.056 4.075 3.960 0.087 0.000 0.330 45 G HA3 -0.056 3.995 3.960 0.153 0.000 0.330 45 G C 0.072 175.018 174.900 0.077 0.000 1.465 45 G CA -0.677 44.502 45.100 0.131 0.000 0.996 45 G HN -0.778 7.606 8.290 0.156 0.000 0.655 46 E N 1.795 122.010 120.200 0.025 0.000 2.153 46 E HA -0.391 3.969 4.350 0.018 0.000 0.194 46 E C 1.347 177.925 176.600 -0.036 0.000 0.988 46 E CA 3.622 60.025 56.400 0.004 0.000 0.811 46 E CB -0.155 29.545 29.700 -0.001 0.000 0.746 46 E HN 0.522 8.896 8.360 0.023 0.000 0.466 47 E N -1.803 118.326 120.200 -0.119 0.000 2.338 47 E HA -0.216 4.042 4.350 -0.153 0.000 0.197 47 E C 0.826 177.196 176.600 -0.383 0.000 1.007 47 E CA 2.332 58.577 56.400 -0.258 0.000 0.849 47 E CB -0.894 28.596 29.700 -0.349 0.000 0.774 47 E HN 0.294 8.572 8.360 -0.101 0.021 0.506 48 H N -4.063 115.046 119.070 0.064 0.000 2.755 48 H HA 0.226 4.819 4.556 0.062 0.000 0.273 48 H C -0.563 174.872 175.328 0.178 0.000 1.055 48 H CA 0.337 56.435 56.048 0.083 0.000 1.191 48 H CB 1.220 31.018 29.762 0.061 0.000 1.536 48 H HN 0.010 8.074 8.280 -0.057 0.182 0.529 49 c N -1.581 117.148 118.600 0.214 0.000 3.395 49 c HA 0.337 5.019 4.570 0.187 0.000 0.264 49 c C 0.085 174.185 174.090 0.017 0.000 2.141 49 c CA -0.560 55.848 56.329 0.132 0.000 1.689 49 c CB 0.860 43.405 42.510 0.059 0.000 3.416 49 c HN -0.606 7.506 8.230 0.103 0.180 0.432 50 G N 0.710 109.578 108.800 0.113 0.000 3.042 50 G HA2 -0.070 3.964 3.960 -0.010 0.000 0.212 50 G HA3 -0.070 3.908 3.960 0.030 0.000 0.212 50 G C 0.643 175.586 174.900 0.071 0.000 1.166 50 G CA 0.692 45.819 45.100 0.045 0.000 0.767 50 G HN 0.289 8.687 8.290 0.181 0.000 0.546 51 H N 0.276 119.324 119.070 -0.037 0.000 2.353 51 H HA -0.276 4.243 4.556 -0.062 0.000 0.300 51 H C 0.842 176.098 175.328 -0.119 0.000 1.090 51 H CA 2.323 58.333 56.048 -0.063 0.000 1.327 51 H CB -1.415 28.319 29.762 -0.047 0.000 1.383 51 H HN -0.043 8.560 8.280 0.595 0.035 0.508 52 L N -1.221 119.542 121.223 -0.767 0.000 2.275 52 L HA -0.152 3.769 4.340 -0.698 0.000 0.215 52 L C 2.006 178.725 176.870 -0.252 0.000 1.119 52 L CA 1.902 56.402 54.840 -0.567 0.000 0.790 52 L CB -0.777 40.998 42.059 -0.473 0.000 0.919 52 L HN -0.144 7.288 8.230 -1.205 0.075 0.443 53 I N -0.240 120.251 120.570 -0.131 0.000 2.094 53 I HA -0.565 3.618 4.170 0.021 0.000 0.234 53 I C 1.690 177.773 176.117 -0.057 0.000 1.063 53 I CA 4.292 65.571 61.300 -0.035 0.000 1.328 53 I CB -0.153 37.844 38.000 -0.004 0.000 1.058 53 I HN -0.116 7.831 8.210 -0.128 0.187 0.400 54 E N -0.958 119.206 120.200 -0.059 0.000 2.070 54 E HA -0.457 3.885 4.350 -0.014 0.000 0.197 54 E C 2.532 179.092 176.600 -0.067 0.000 1.004 54 E CA 3.284 59.660 56.400 -0.039 0.000 0.805 54 E CB -0.551 29.138 29.700 -0.018 0.000 0.744 54 E HN -0.024 8.191 8.360 -0.049 0.115 0.451 55 A N -1.047 121.678 122.820 -0.159 0.000 1.873 55 A HA -0.274 3.984 4.320 -0.104 0.000 0.218 55 A C 2.618 180.137 177.584 -0.108 0.000 1.193 55 A CA 3.111 55.026 52.037 -0.203 0.000 0.629 55 A CB -0.728 18.030 19.000 -0.404 0.000 0.826 55 A HN 0.107 8.139 8.150 -0.195 0.000 0.447 56 H N -2.325 116.725 119.070 -0.034 0.000 2.436 56 H HA -0.053 4.481 4.556 -0.037 0.000 0.294 56 H C 2.552 177.862 175.328 -0.030 0.000 1.048 56 H CA 0.671 56.699 56.048 -0.034 0.000 1.353 56 H CB -0.392 29.349 29.762 -0.035 0.000 1.414 56 H HN -0.467 7.633 8.280 -0.300 0.000 0.536 57 K N 0.362 120.811 120.400 0.082 0.000 2.074 57 K HA -0.477 3.881 4.320 0.063 0.000 0.209 57 K C 2.025 178.635 176.600 0.018 0.000 1.048 57 K CA 3.848 60.163 56.287 0.047 0.000 0.926 57 K CB -0.214 32.303 32.500 0.027 0.000 0.713 57 K HN 0.502 8.671 8.250 0.057 0.115 0.444 58 E N -0.959 119.245 120.200 0.007 0.000 2.065 58 E HA -0.371 3.972 4.350 -0.012 0.000 0.201 58 E C 1.666 178.244 176.600 -0.037 0.000 1.016 58 E CA 3.446 59.839 56.400 -0.010 0.000 0.818 58 E CB -0.152 29.544 29.700 -0.006 0.000 0.749 58 E HN -0.513 7.851 8.360 0.007 0.000 0.453 59 c N -1.291 117.291 118.600 -0.031 0.000 2.429 59 c HA -0.199 4.332 4.570 -0.066 0.000 0.277 59 c C 2.592 176.568 174.090 -0.189 0.000 1.262 59 c CA 3.391 59.675 56.329 -0.074 0.000 1.733 59 c CB -1.330 41.160 42.510 -0.032 0.000 2.010 59 c HN -0.145 8.008 8.230 0.011 0.084 0.483 60 M N -0.128 119.346 119.600 -0.211 0.000 2.099 60 M HA -0.322 3.615 4.480 -0.904 0.000 0.262 60 M C 2.078 178.162 176.300 -0.359 0.000 1.067 60 M CA 2.667 57.695 55.300 -0.454 0.000 1.124 60 M CB -0.401 32.132 32.600 -0.111 0.000 1.353 60 M HN -0.650 7.582 8.290 -0.096 0.000 0.410 61 R N 0.416 120.850 120.500 -0.111 0.000 2.103 61 R HA -0.371 4.170 4.340 0.031 -0.182 0.242 61 R C 2.596 178.856 176.300 -0.067 0.000 1.142 61 R CA 3.191 59.270 56.100 -0.035 0.000 0.960 61 R CB -0.001 30.296 30.300 -0.005 0.000 0.858 61 R HN -0.213 7.948 8.270 -0.068 0.068 0.439 62 A N -0.168 122.590 122.820 -0.103 0.000 1.958 62 A HA -0.219 4.068 4.320 -0.054 0.000 0.221 62 A C 1.541 179.060 177.584 -0.109 0.000 1.178 62 A CA 2.665 54.647 52.037 -0.093 0.000 0.642 62 A CB -0.769 18.174 19.000 -0.095 0.000 0.816 62 A HN -0.053 8.033 8.150 -0.106 0.000 0.453 63 L N -3.706 117.387 121.223 -0.218 0.000 2.376 63 L HA -0.114 4.150 4.340 -0.128 0.000 0.219 63 L C 1.006 177.889 176.870 0.023 0.000 1.133 63 L CA 0.397 55.115 54.840 -0.203 0.000 0.816 63 L CB 0.087 41.735 42.059 -0.684 0.000 0.933 63 L HN -0.294 7.593 8.230 -0.334 0.142 0.449 64 G N -2.886 105.950 108.800 0.059 0.000 2.141 64 G HA2 -0.386 3.630 3.960 0.093 0.000 0.231 64 G HA3 -0.386 3.656 3.960 0.137 0.000 0.231 64 G C -0.516 174.559 174.900 0.292 0.000 0.984 64 G CA 0.052 45.240 45.100 0.147 0.000 0.660 64 G HN -0.279 7.820 8.290 -0.010 0.185 0.525 65 F N 0.145 120.097 119.950 0.003 0.000 2.440 65 F HA -0.041 4.487 4.527 0.002 0.000 0.323 65 F C 0.701 176.503 175.800 0.004 0.000 1.192 65 F CA -2.081 55.920 58.000 0.003 0.000 1.252 65 F CB 0.546 39.548 39.000 0.004 0.000 1.214 65 F HN -0.821 7.590 8.300 0.254 0.042 0.578 66 K N 2.546 123.062 120.400 0.193 0.000 2.778 66 K HA 0.135 4.507 4.320 0.086 0.000 0.238 66 K C -1.510 175.137 176.600 0.078 0.000 1.233 66 K CA -0.416 55.928 56.287 0.094 0.000 1.195 66 K CB -1.534 30.993 32.500 0.045 0.000 1.743 66 K HN 0.387 8.741 8.250 0.174 0.000 0.418 67 I N 0.000 120.621 120.570 0.085 0.000 2.984 67 I HA 0.000 4.204 4.170 0.057 0.000 0.288 67 I CA 0.000 61.337 61.300 0.062 0.000 1.566 67 I CB 0.000 38.039 38.000 0.066 0.000 1.214 67 I HN 0.000 8.189 8.210 0.100 0.081 0.494