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 2r3z_1_D DATA FIRST_RESID 4 DATA SEQUENCE ARTVRcNcIH IDDGPVRMRA IGKLEIIPAS LScPRVEIIA TMKKNDEQRc DATA SEQUENCE LNPESKTIKN LMKA 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 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A C 0.000 177.584 177.584 0.000 0.000 1.274 4 A CA 0.000 52.037 52.037 0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 0.000 0.000 0.831 5 R N 0.561 121.061 120.500 0.000 0.000 2.399 5 R HA 0.622 4.962 4.340 0.000 0.000 0.324 5 R C 0.266 176.566 176.300 0.000 0.000 1.030 5 R CA 1.005 57.105 56.100 -0.000 0.000 0.984 5 R CB -0.133 30.167 30.300 -0.000 0.000 0.961 5 R HN 1.877 10.147 8.270 -0.000 0.000 0.433 6 T N 0.032 114.587 114.554 0.000 0.000 2.901 6 T HA 0.720 5.071 4.350 0.000 0.000 0.293 6 T C -1.465 173.235 174.700 0.001 0.000 1.084 6 T CA -0.099 62.002 62.100 0.001 0.000 1.008 6 T CB 1.703 70.571 68.868 0.001 0.000 1.170 6 T HN 1.228 9.468 8.240 -0.000 0.000 0.509 7 V N 3.806 123.721 119.914 0.001 0.000 2.839 7 V HA 0.574 4.694 4.120 0.000 0.000 0.284 7 V C -1.465 174.631 176.094 0.003 0.000 1.397 7 V CA -0.564 61.737 62.300 0.001 0.000 0.938 7 V CB 1.941 33.764 31.823 0.001 0.000 1.112 7 V HN 0.954 9.144 8.190 -0.000 0.000 0.443 8 R N 5.116 125.618 120.500 0.003 0.000 2.651 8 R HA 0.577 4.917 4.340 0.000 0.000 0.282 8 R C -0.634 175.669 176.300 0.004 0.000 1.565 8 R CA -0.249 55.853 56.100 0.004 0.000 1.661 8 R CB 0.775 31.077 30.300 0.003 0.000 1.189 8 R HN 0.788 9.058 8.270 -0.000 0.000 0.621 9 c N 0.035 118.638 118.600 0.005 0.000 2.328 9 c HA 0.329 4.900 4.570 0.000 0.000 0.378 9 c C 1.789 175.884 174.090 0.008 0.000 1.249 9 c CA -0.875 55.457 56.329 0.005 0.000 2.204 9 c CB 1.228 43.741 42.510 0.004 0.000 2.218 9 c HN 0.681 8.911 8.230 -0.000 0.000 0.564 10 N N -0.319 118.386 118.700 0.009 0.000 2.333 10 N HA -0.022 4.718 4.740 0.000 0.000 0.178 10 N C 0.068 175.589 175.510 0.018 0.000 1.018 10 N CA 0.838 53.895 53.050 0.012 0.000 0.882 10 N CB -0.021 38.472 38.487 0.011 0.000 0.984 10 N HN 0.604 8.984 8.380 -0.000 0.000 0.434 11 c N 1.843 120.454 118.600 0.018 0.000 2.415 11 c HA 0.323 4.893 4.570 0.000 0.000 0.369 11 c C 2.191 176.300 174.090 0.031 0.000 1.279 11 c CA -0.798 55.547 56.329 0.027 0.000 1.886 11 c CB -0.607 41.913 42.510 0.017 0.000 2.468 11 c HN 0.373 8.603 8.230 -0.000 0.000 0.553 12 I N -0.643 119.960 120.570 0.055 0.000 4.187 12 I HA 0.296 4.466 4.170 0.000 0.000 0.326 12 I C 0.367 176.545 176.117 0.102 0.000 1.302 12 I CA 0.342 61.678 61.300 0.060 0.000 1.196 12 I CB -0.110 37.924 38.000 0.057 0.000 1.095 12 I HN 0.686 8.896 8.210 -0.000 0.000 0.411 13 H N 1.659 120.729 119.070 -0.000 0.000 2.667 13 H HA 0.630 5.186 4.556 -0.000 0.000 0.353 13 H C -1.322 174.006 175.328 -0.000 0.000 1.072 13 H CA -0.702 55.346 56.048 -0.000 0.000 1.214 13 H CB 1.782 31.544 29.762 -0.000 0.000 1.600 13 H HN -0.017 8.263 8.280 -0.000 0.000 0.527 14 I N 4.455 124.716 120.570 -0.515 0.000 2.382 14 I HA 0.145 4.315 4.170 0.000 0.000 0.285 14 I C 0.215 176.130 176.117 -0.336 0.000 1.007 14 I CA -0.539 60.585 61.300 -0.293 0.000 1.142 14 I CB 1.014 38.909 38.000 -0.176 0.000 1.289 14 I HN 0.733 8.943 8.210 -0.000 0.000 0.453 15 D N 5.719 126.054 120.400 -0.109 0.000 2.362 15 D HA 0.104 4.744 4.640 0.000 0.000 0.242 15 D C 0.111 176.394 176.300 -0.029 0.000 1.132 15 D CA 0.257 54.250 54.000 -0.011 0.000 0.907 15 D CB 1.866 42.709 40.800 0.072 0.000 1.195 15 D HN 0.625 8.995 8.370 -0.000 0.000 0.429 16 D N 0.839 121.234 120.400 -0.008 0.000 2.267 16 D HA 0.040 4.680 4.640 0.000 0.000 0.297 16 D C 1.011 177.314 176.300 0.004 0.000 1.087 16 D CA -0.335 53.658 54.000 -0.011 0.000 0.864 16 D CB -0.386 40.401 40.800 -0.021 0.000 1.557 16 D HN 0.403 8.773 8.370 -0.000 0.000 0.523 17 G N 3.255 112.065 108.800 0.017 0.000 2.209 17 G HA2 0.220 4.180 3.960 0.000 0.000 0.271 17 G HA3 0.220 4.180 3.960 0.000 0.000 0.271 17 G C -2.295 172.614 174.900 0.014 0.000 1.111 17 G CA -0.254 44.857 45.100 0.018 0.000 1.092 17 G HN 0.003 8.293 8.290 -0.000 0.000 0.416 18 P HA 0.082 4.502 4.420 -0.000 0.000 0.265 18 P C 0.187 177.492 177.300 0.009 0.000 1.167 18 P CA 0.169 63.273 63.100 0.007 0.000 0.760 18 P CB 0.684 32.387 31.700 0.005 0.000 0.783 19 V N 0.930 120.849 119.914 0.008 0.000 2.789 19 V HA 0.540 4.660 4.120 0.000 0.000 0.311 19 V C -0.195 175.903 176.094 0.006 0.000 1.073 19 V CA -1.243 61.062 62.300 0.008 0.000 0.921 19 V CB 2.241 34.070 31.823 0.010 0.000 1.009 19 V HN 0.285 8.475 8.190 -0.000 0.000 0.426 20 R N 3.486 123.989 120.500 0.006 0.000 2.489 20 R HA 0.330 4.670 4.340 0.000 0.000 0.287 20 R C 1.352 177.654 176.300 0.004 0.000 1.053 20 R CA 0.121 56.224 56.100 0.004 0.000 1.036 20 R CB 0.948 31.251 30.300 0.004 0.000 0.966 20 R HN 0.886 9.156 8.270 -0.000 0.000 0.432 21 M N 2.519 122.121 119.600 0.003 0.000 2.116 21 M HA -0.258 4.222 4.480 0.000 0.000 0.255 21 M C 1.747 178.049 176.300 0.003 0.000 1.075 21 M CA 1.885 57.187 55.300 0.003 0.000 1.087 21 M CB -0.394 32.208 32.600 0.002 0.000 1.340 21 M HN 0.446 8.736 8.290 -0.000 0.000 0.402 22 R N 0.816 121.318 120.500 0.003 0.000 2.313 22 R HA 0.327 4.667 4.340 0.000 0.000 0.199 22 R C 1.393 177.695 176.300 0.003 0.000 0.958 22 R CA 0.997 57.099 56.100 0.003 0.000 1.047 22 R CB -1.225 29.076 30.300 0.002 0.000 0.955 22 R HN 0.331 8.601 8.270 -0.000 0.000 0.481 23 A N 0.814 123.636 122.820 0.004 0.000 2.238 23 A HA 0.364 4.684 4.320 0.000 0.000 0.210 23 A C 0.534 178.121 177.584 0.005 0.000 1.179 23 A CA -0.187 51.852 52.037 0.004 0.000 0.827 23 A CB -0.032 18.971 19.000 0.005 0.000 0.856 23 A HN 0.247 8.397 8.150 -0.000 0.000 0.488 24 I N -0.512 120.061 120.570 0.005 0.000 2.396 24 I HA 0.338 4.508 4.170 0.000 0.000 0.292 24 I C 1.533 177.653 176.117 0.004 0.000 0.999 24 I CA -0.222 61.081 61.300 0.005 0.000 1.310 24 I CB 1.705 39.708 38.000 0.005 0.000 1.404 24 I HN 0.153 8.363 8.210 -0.000 0.000 0.496 25 G N 5.091 113.894 108.800 0.004 0.000 2.490 25 G HA2 0.061 4.021 3.960 0.000 0.000 0.211 25 G HA3 0.061 4.021 3.960 0.000 0.000 0.211 25 G C 0.408 175.310 174.900 0.003 0.000 1.159 25 G CA 0.264 45.366 45.100 0.003 0.000 0.819 25 G HN 0.551 8.841 8.290 -0.000 0.000 0.539 26 K N -1.143 119.260 120.400 0.004 0.000 2.536 26 K HA 0.658 4.978 4.320 0.000 0.000 0.269 26 K C -2.317 174.286 176.600 0.005 0.000 0.965 26 K CA -0.803 55.487 56.287 0.004 0.000 0.860 26 K CB 2.121 34.623 32.500 0.004 0.000 1.423 26 K HN 0.011 8.261 8.250 -0.000 0.000 0.438 27 L N 1.715 122.940 121.223 0.004 0.000 2.436 27 L HA 0.461 4.801 4.340 0.000 0.000 0.268 27 L C -1.468 175.405 176.870 0.004 0.000 0.974 27 L CA -0.088 54.755 54.840 0.005 0.000 0.826 27 L CB 2.173 44.234 42.059 0.004 0.000 1.291 27 L HN 0.717 8.947 8.230 -0.000 0.000 0.406 28 E N 4.253 124.456 120.200 0.005 0.000 2.199 28 E HA 0.593 4.943 4.350 0.000 0.000 0.269 28 E C -1.248 175.354 176.600 0.004 0.000 0.899 28 E CA -0.494 55.908 56.400 0.004 0.000 0.772 28 E CB 2.162 31.865 29.700 0.005 0.000 1.155 28 E HN 0.448 8.808 8.360 -0.000 0.000 0.408 29 I N 4.690 125.262 120.570 0.003 0.000 2.437 29 I HA 0.329 4.499 4.170 0.000 0.000 0.279 29 I C -0.616 175.502 176.117 0.002 0.000 1.028 29 I CA -0.469 60.832 61.300 0.002 0.000 1.142 29 I CB 1.227 39.228 38.000 0.001 0.000 1.266 29 I HN 0.413 8.623 8.210 -0.000 0.000 0.461 30 I N 8.582 129.154 120.570 0.002 0.000 2.330 30 I HA 0.424 4.594 4.170 0.000 0.000 0.286 30 I C -2.298 173.819 176.117 0.001 0.000 1.025 30 I CA -2.015 59.286 61.300 0.002 0.000 1.197 30 I CB 1.274 39.276 38.000 0.003 0.000 1.358 30 I HN 0.258 8.468 8.210 -0.000 0.000 0.467 31 P HA 0.094 4.514 4.420 -0.000 0.000 0.269 31 P C -0.660 176.640 177.300 -0.000 0.000 1.215 31 P CA -0.270 62.830 63.100 -0.000 0.000 0.780 31 P CB 0.590 32.290 31.700 -0.000 0.000 0.898 32 A N 2.195 125.015 122.820 -0.001 0.000 2.587 32 A HA 0.380 4.700 4.320 0.000 0.000 0.235 32 A C 0.666 178.249 177.584 -0.000 0.000 1.044 32 A CA 0.930 52.967 52.037 -0.001 0.000 0.754 32 A CB -0.746 18.253 19.000 -0.001 0.000 0.968 32 A HN 0.605 8.755 8.150 -0.000 0.000 0.509 33 S N 1.455 117.154 115.700 -0.000 0.000 2.720 33 S HA 0.588 5.058 4.470 0.000 0.000 0.287 33 S C 0.670 175.270 174.600 -0.000 0.000 1.168 33 S CA -0.467 57.733 58.200 0.000 0.000 0.832 33 S CB 0.505 63.705 63.200 0.000 0.000 1.166 33 S HN 0.528 8.838 8.310 -0.000 0.000 0.493 34 L N 1.006 122.229 121.223 0.000 0.000 2.046 34 L HA -0.027 4.314 4.340 0.000 0.000 0.208 34 L C 2.849 179.719 176.870 0.000 0.000 1.077 34 L CA 1.582 56.422 54.840 0.000 0.000 0.747 34 L CB -0.660 41.399 42.059 0.000 0.000 0.896 34 L HN 0.839 9.069 8.230 -0.000 0.000 0.432 35 S N -1.965 113.735 115.700 0.001 0.000 2.453 35 S HA -0.117 4.353 4.470 0.000 0.000 0.231 35 S C 0.744 175.345 174.600 0.001 0.000 1.005 35 S CA 0.520 58.721 58.200 0.001 0.000 0.949 35 S CB -0.077 63.123 63.200 0.001 0.000 0.774 35 S HN 0.510 8.820 8.310 -0.000 0.000 0.510 36 c N 2.709 121.309 118.600 0.001 0.000 3.384 36 c HA 0.454 5.024 4.570 0.000 0.000 0.294 36 c C -2.095 171.994 174.090 -0.001 0.000 1.062 36 c CA -1.639 54.691 56.329 0.000 0.000 1.325 36 c CB 1.070 43.580 42.510 0.001 0.000 1.793 36 c HN 0.310 8.540 8.230 -0.000 0.000 0.563 37 P HA -0.116 4.304 4.420 -0.000 0.000 0.234 37 P C -0.030 177.269 177.300 -0.002 0.000 1.162 37 P CA 0.985 64.084 63.100 -0.002 0.000 0.759 37 P CB -0.196 31.503 31.700 -0.002 0.000 0.813 38 R N -1.033 119.465 120.500 -0.003 0.000 2.637 38 R HA 0.606 4.946 4.340 0.000 0.000 0.291 38 R C -0.538 175.760 176.300 -0.003 0.000 0.963 38 R CA -1.161 54.937 56.100 -0.004 0.000 0.901 38 R CB 1.380 31.677 30.300 -0.005 0.000 1.160 38 R HN -0.236 8.034 8.270 -0.000 0.000 0.457 39 V N 1.408 121.320 119.914 -0.003 0.000 2.924 39 V HA 0.174 4.294 4.120 0.000 0.000 0.305 39 V C -0.390 175.703 176.094 -0.003 0.000 1.073 39 V CA 0.255 62.554 62.300 -0.003 0.000 1.098 39 V CB 1.049 32.870 31.823 -0.003 0.000 1.000 39 V HN 0.895 9.085 8.190 -0.000 0.000 0.484 40 E N 5.539 125.739 120.200 -0.001 0.000 2.272 40 E HA 0.513 4.863 4.350 0.000 0.000 0.269 40 E C -1.322 175.279 176.600 0.001 0.000 0.877 40 E CA -0.537 55.862 56.400 -0.000 0.000 0.755 40 E CB 2.436 32.137 29.700 0.002 0.000 1.192 40 E HN 0.635 8.995 8.360 -0.000 0.000 0.422 41 I N 4.392 124.963 120.570 0.002 0.000 2.448 41 I HA 0.357 4.527 4.170 0.000 0.000 0.281 41 I C -0.587 175.534 176.117 0.007 0.000 1.027 41 I CA -0.460 60.842 61.300 0.003 0.000 1.111 41 I CB 0.962 38.963 38.000 0.002 0.000 1.236 41 I HN 0.332 8.542 8.210 -0.000 0.000 0.452 42 I N 5.456 126.032 120.570 0.008 0.000 2.336 42 I HA 0.562 4.732 4.170 0.000 0.000 0.292 42 I C 0.384 176.508 176.117 0.011 0.000 0.991 42 I CA -0.429 60.878 61.300 0.012 0.000 1.227 42 I CB 1.690 39.698 38.000 0.012 0.000 1.366 42 I HN 0.554 8.764 8.210 -0.000 0.000 0.466 43 A N 4.201 127.029 122.820 0.013 0.000 2.288 43 A HA 0.583 4.903 4.320 0.000 0.000 0.320 43 A C -0.017 177.573 177.584 0.011 0.000 1.217 43 A CA -0.468 51.576 52.037 0.011 0.000 0.840 43 A CB 0.529 19.536 19.000 0.012 0.000 1.179 43 A HN 0.673 8.823 8.150 -0.000 0.000 0.504 44 T N 5.543 120.102 114.554 0.008 0.000 2.855 44 T HA 0.239 4.590 4.350 0.000 0.000 0.290 44 T C 0.656 175.360 174.700 0.006 0.000 0.941 44 T CA -0.296 61.809 62.100 0.007 0.000 1.030 44 T CB -0.541 68.330 68.868 0.005 0.000 0.935 44 T HN 0.570 8.810 8.240 -0.000 0.000 0.564 45 M N 2.778 122.382 119.600 0.007 0.000 2.247 45 M HA 0.078 4.558 4.480 0.000 0.000 0.318 45 M C 1.603 177.906 176.300 0.004 0.000 1.054 45 M CA 0.331 55.635 55.300 0.006 0.000 1.117 45 M CB 0.023 32.627 32.600 0.007 0.000 1.515 45 M HN 0.495 8.785 8.290 -0.000 0.000 0.442 46 K N 1.732 122.134 120.400 0.004 0.000 2.025 46 K HA -0.033 4.287 4.320 0.000 0.000 0.207 46 K C 0.175 176.776 176.600 0.002 0.000 1.049 46 K CA 1.034 57.323 56.287 0.003 0.000 0.933 46 K CB -0.093 32.409 32.500 0.002 0.000 0.714 46 K HN 0.523 8.773 8.250 -0.000 0.000 0.438 47 K N 2.279 122.680 120.400 0.002 0.000 2.402 47 K HA 0.004 4.324 4.320 0.000 0.000 0.285 47 K C 0.048 176.649 176.600 0.000 0.000 1.054 47 K CA 0.077 56.365 56.287 0.001 0.000 1.001 47 K CB 0.327 32.828 32.500 0.001 0.000 0.946 47 K HN 0.186 8.436 8.250 -0.000 0.000 0.473 48 N N 2.428 121.128 118.700 -0.000 0.000 2.857 48 N HA -0.216 4.524 4.740 0.000 0.000 0.242 48 N C -0.896 174.613 175.510 -0.001 0.000 0.983 48 N CA 1.432 54.481 53.050 -0.001 0.000 0.934 48 N CB -0.760 37.725 38.487 -0.003 0.000 1.115 48 N HN 0.796 9.176 8.380 -0.000 0.000 0.593 49 D N 0.313 120.713 120.400 0.000 0.000 2.686 49 D HA -0.209 4.431 4.640 0.000 0.000 0.235 49 D C 0.355 176.656 176.300 0.001 0.000 1.160 49 D CA 1.644 55.644 54.000 0.001 0.000 0.645 49 D CB -1.335 39.465 40.800 0.001 0.000 1.039 49 D HN 0.824 9.194 8.370 -0.000 0.000 0.423 50 E N -0.341 119.860 120.200 0.001 0.000 2.259 50 E HA 0.333 4.683 4.350 0.000 0.000 0.281 50 E C -0.116 176.487 176.600 0.005 0.000 1.027 50 E CA -0.521 55.879 56.400 0.001 0.000 0.838 50 E CB 1.023 30.722 29.700 -0.002 0.000 1.066 50 E HN 0.148 8.508 8.360 -0.000 0.000 0.401 51 Q N 2.725 122.529 119.800 0.006 0.000 2.259 51 Q HA 0.331 4.671 4.340 0.000 0.000 0.249 51 Q C -0.399 175.613 176.000 0.019 0.000 0.914 51 Q CA -0.486 55.324 55.803 0.011 0.000 0.904 51 Q CB 1.195 29.939 28.738 0.010 0.000 1.213 51 Q HN 0.668 8.938 8.270 -0.000 0.000 0.428 52 R N 0.107 120.623 120.500 0.028 0.000 2.716 52 R HA 0.579 4.919 4.340 0.000 0.000 0.271 52 R C -1.523 174.804 176.300 0.045 0.000 1.028 52 R CA -0.817 55.312 56.100 0.049 0.000 0.883 52 R CB 0.438 30.774 30.300 0.060 0.000 1.250 52 R HN 0.535 8.805 8.270 -0.000 0.000 0.465 53 c N 1.978 120.613 118.600 0.059 0.000 2.350 53 c HA 0.616 5.186 4.570 0.000 0.000 0.348 53 c C 0.179 174.280 174.090 0.019 0.000 1.260 53 c CA -0.587 55.762 56.329 0.032 0.000 1.966 53 c CB 0.126 42.652 42.510 0.026 0.000 2.380 53 c HN 0.521 8.751 8.230 -0.000 0.000 0.535 54 L N 2.532 123.759 121.223 0.007 0.000 2.330 54 L HA 0.457 4.797 4.340 0.000 0.000 0.271 54 L C 0.044 176.907 176.870 -0.012 0.000 1.013 54 L CA -0.554 54.285 54.840 -0.002 0.000 0.816 54 L CB 0.848 42.909 42.059 0.003 0.000 1.287 54 L HN 0.589 8.819 8.230 -0.000 0.000 0.435 55 N N 2.076 120.765 118.700 -0.018 0.000 2.431 55 N HA 0.124 4.864 4.740 0.000 0.000 0.265 55 N C -1.920 173.582 175.510 -0.013 0.000 1.184 55 N CA -1.601 51.436 53.050 -0.021 0.000 0.943 55 N CB 1.323 39.794 38.487 -0.026 0.000 1.080 55 N HN 0.250 8.630 8.380 -0.000 0.000 0.477 56 P HA -0.129 4.291 4.420 -0.000 0.000 0.215 56 P C 0.307 177.602 177.300 -0.008 0.000 1.153 56 P CA 1.449 64.545 63.100 -0.008 0.000 0.853 56 P CB 0.257 31.952 31.700 -0.007 0.000 0.788 57 E N -0.844 119.350 120.200 -0.010 0.000 2.338 57 E HA -0.009 4.341 4.350 0.000 0.000 0.197 57 E C 0.408 177.003 176.600 -0.009 0.000 1.007 57 E CA 0.313 56.707 56.400 -0.009 0.000 0.849 57 E CB -0.300 29.393 29.700 -0.011 0.000 0.774 57 E HN 0.195 8.555 8.360 -0.000 0.000 0.506 58 S N 0.918 116.612 115.700 -0.009 0.000 2.564 58 S HA 0.069 4.539 4.470 0.000 0.000 0.278 58 S C 0.945 175.541 174.600 -0.005 0.000 1.333 58 S CA -0.302 57.893 58.200 -0.008 0.000 1.048 58 S CB 1.125 64.319 63.200 -0.009 0.000 0.900 58 S HN 0.133 8.443 8.310 -0.000 0.000 0.505 59 K N 1.623 122.021 120.400 -0.004 0.000 2.057 59 K HA -0.091 4.229 4.320 0.000 0.000 0.207 59 K C 1.975 178.574 176.600 -0.002 0.000 1.049 59 K CA 1.325 57.611 56.287 -0.003 0.000 0.931 59 K CB -0.395 32.104 32.500 -0.003 0.000 0.714 59 K HN 0.508 8.758 8.250 -0.000 0.000 0.440 60 T N 1.443 115.996 114.554 -0.002 0.000 2.918 60 T HA -0.088 4.262 4.350 0.000 0.000 0.271 60 T C 1.551 176.251 174.700 -0.000 0.000 1.104 60 T CA 0.850 62.950 62.100 -0.000 0.000 1.114 60 T CB -0.039 68.829 68.868 0.001 0.000 0.855 60 T HN 0.090 8.330 8.240 -0.000 0.000 0.518 61 I N -0.136 120.433 120.570 -0.001 0.000 2.685 61 I HA 0.202 4.372 4.170 0.000 0.000 0.251 61 I C 2.199 178.315 176.117 -0.001 0.000 1.102 61 I CA 0.741 62.041 61.300 -0.001 0.000 1.442 61 I CB -1.207 36.792 38.000 -0.003 0.000 1.194 61 I HN -0.025 8.185 8.210 -0.000 0.000 0.448 62 K N 1.829 122.227 120.400 -0.002 0.000 2.103 62 K HA -0.153 4.167 4.320 0.000 0.000 0.207 62 K C 1.817 178.416 176.600 -0.001 0.000 1.048 62 K CA 1.511 57.797 56.287 -0.002 0.000 0.930 62 K CB -0.378 32.120 32.500 -0.002 0.000 0.716 62 K HN 0.295 8.545 8.250 -0.000 0.000 0.444 63 N N -0.166 118.534 118.700 -0.001 0.000 2.135 63 N HA -0.084 4.657 4.740 0.000 0.000 0.186 63 N C 1.288 176.798 175.510 0.000 0.000 1.027 63 N CA 0.535 53.585 53.050 -0.000 0.000 0.849 63 N CB -0.216 38.271 38.487 -0.000 0.000 1.002 63 N HN -0.013 8.367 8.380 -0.000 0.000 0.425 64 L N 0.221 121.444 121.223 0.000 0.000 2.187 64 L HA 0.013 4.354 4.340 0.000 0.000 0.213 64 L C 1.379 178.250 176.870 0.001 0.000 1.100 64 L CA 1.396 56.237 54.840 0.001 0.000 0.765 64 L CB -0.625 41.435 42.059 0.001 0.000 0.904 64 L HN 0.251 8.481 8.230 -0.000 0.000 0.437 65 M N -0.450 119.150 119.600 0.000 0.000 2.619 65 M HA -0.058 4.422 4.480 0.000 0.000 0.251 65 M C 1.135 177.436 176.300 0.000 0.000 1.106 65 M CA 0.649 55.949 55.300 0.000 0.000 1.086 65 M CB -0.686 31.914 32.600 -0.000 0.000 1.465 65 M HN 0.031 8.321 8.290 -0.000 0.000 0.506 66 K N 0.711 121.112 120.400 0.000 0.000 3.322 66 K HA 0.265 4.585 4.320 0.000 0.000 0.291 66 K C 0.534 177.134 176.600 0.001 0.000 1.131 66 K CA -0.313 55.974 56.287 0.000 0.000 1.185 66 K CB -0.528 31.972 32.500 0.000 0.000 1.338 66 K HN 0.208 8.458 8.250 -0.000 0.000 0.380 67 A N 0.000 122.820 122.820 0.001 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.038 52.037 0.001 0.000 0.836 67 A CB 0.000 19.001 19.000 0.001 0.000 0.831 67 A HN 0.000 8.150 8.150 -0.000 0.000 0.486