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 2nwt_20_A DATA FIRST_RESID 1 DATA SEQUENCE MPKIIEAVYE NGVFKPLQKV DLKEGERVKI KLELKVEPID LGEPVSVEEI DATA SEQUENCE KKIRDGTWMS SLEHHHHHH 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 4.478 4.480 -0.004 0.000 0.000 1 M C 0.000 176.298 176.300 -0.004 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.599 32.600 -0.003 0.000 0.000 2 P HA 0.242 4.658 4.420 -0.005 0.000 0.297 2 P C -1.096 176.201 177.300 -0.006 0.000 1.342 2 P CA -0.413 62.684 63.100 -0.006 0.000 0.801 2 P CB 0.628 32.323 31.700 -0.008 0.000 0.920 3 K N 3.514 123.912 120.400 -0.004 0.000 2.174 3 K HA 0.056 4.374 4.320 -0.003 0.000 0.275 3 K C -0.288 176.310 176.600 -0.003 0.000 1.015 3 K CA -0.674 55.612 56.287 -0.003 0.000 0.933 3 K CB 1.085 33.584 32.500 -0.000 0.000 1.025 3 K HN 0.181 8.429 8.250 -0.003 0.000 0.463 4 I N 0.286 120.854 120.570 -0.003 0.000 2.471 4 I HA 0.056 4.221 4.170 -0.009 0.000 0.286 4 I C -0.618 175.499 176.117 0.001 0.000 1.079 4 I CA -0.683 60.614 61.300 -0.004 0.000 1.398 4 I CB 0.251 38.248 38.000 -0.004 0.000 1.403 4 I HN 0.062 8.271 8.210 -0.002 0.000 0.530 5 I N 4.636 125.207 120.570 0.001 0.000 2.532 5 I HA 0.068 4.244 4.170 0.011 0.000 0.292 5 I C -0.206 175.922 176.117 0.018 0.000 1.014 5 I CA -1.261 60.045 61.300 0.009 0.000 1.340 5 I CB 0.617 38.623 38.000 0.009 0.000 1.422 5 I HN 0.034 8.240 8.210 -0.006 0.000 0.528 6 E N 4.046 124.263 120.200 0.028 0.000 2.156 6 E HA 0.168 4.545 4.350 0.044 0.000 0.279 6 E C -1.517 175.121 176.600 0.062 0.000 0.965 6 E CA -0.758 55.667 56.400 0.042 0.000 0.789 6 E CB 1.544 31.265 29.700 0.035 0.000 1.098 6 E HN 0.240 8.615 8.360 0.026 0.000 0.397 7 A N 3.092 125.970 122.820 0.096 0.000 2.539 7 A HA 0.459 4.894 4.320 0.106 -0.051 0.296 7 A C -1.892 175.800 177.584 0.179 0.000 1.073 7 A CA -1.268 50.853 52.037 0.140 0.000 0.700 7 A CB 3.263 22.375 19.000 0.186 0.000 1.296 7 A HN 0.381 8.591 8.150 0.099 0.000 0.405 8 V N -2.057 117.947 119.914 0.149 0.000 2.378 8 V HA 0.408 4.614 4.120 0.144 0.000 0.288 8 V C -1.584 174.553 176.094 0.072 0.000 1.016 8 V CA -1.967 60.402 62.300 0.114 0.000 0.840 8 V CB 1.116 32.968 31.823 0.047 0.000 0.994 8 V HN 0.881 9.044 8.190 0.120 0.100 0.431 9 Y N 9.765 129.963 120.300 -0.170 0.000 2.680 9 Y HA 0.261 4.710 4.550 -0.530 -0.217 0.356 9 Y C -0.964 174.763 175.900 -0.289 0.000 1.122 9 Y CA 0.089 57.873 58.100 -0.526 0.000 1.509 9 Y CB -0.538 37.218 38.460 -1.173 0.000 1.245 9 Y HN 0.655 9.020 8.280 0.142 0.000 0.513 10 E N 7.899 127.811 120.200 -0.481 0.000 2.187 10 E HA 0.197 4.354 4.350 -0.322 0.000 0.268 10 E C -0.321 176.006 176.600 -0.457 0.000 0.896 10 E CA -1.816 54.362 56.400 -0.370 0.000 0.766 10 E CB 2.559 32.150 29.700 -0.181 0.000 1.142 10 E HN 0.664 8.701 8.360 -0.412 0.076 0.408 11 N N 7.251 125.714 118.700 -0.395 0.000 2.741 11 N HA -0.309 4.295 4.740 -0.227 0.000 0.251 11 N C -0.685 174.598 175.510 -0.379 0.000 1.112 11 N CA 0.918 53.789 53.050 -0.298 0.000 0.750 11 N CB -0.483 37.891 38.487 -0.188 0.000 1.119 11 N HN 0.963 9.141 8.380 -0.336 0.000 0.561 12 G N -4.680 103.672 108.800 -0.747 0.000 2.141 12 G HA2 -0.366 3.171 3.960 -0.704 0.000 0.231 12 G HA3 -0.366 3.443 3.960 -0.251 0.000 0.231 12 G C -1.304 173.297 174.900 -0.498 0.000 0.984 12 G CA -0.149 44.575 45.100 -0.628 0.000 0.660 12 G HN 0.121 7.714 8.290 -1.095 0.040 0.525 13 V N 0.097 119.619 119.914 -0.652 0.000 2.680 13 V HA 0.278 4.400 4.120 0.004 0.000 0.309 13 V C -1.421 174.565 176.094 -0.180 0.000 1.052 13 V CA -2.249 59.920 62.300 -0.217 0.000 0.908 13 V CB 2.314 34.066 31.823 -0.119 0.000 1.001 13 V HN -0.365 7.145 8.190 -0.824 0.186 0.431 14 F N 4.496 124.555 119.950 0.182 0.000 2.413 14 F HA 0.050 4.712 4.527 0.225 0.000 0.359 14 F C -0.310 175.533 175.800 0.072 0.000 1.122 14 F CA 0.087 58.196 58.000 0.181 0.000 1.160 14 F CB 0.418 39.523 39.000 0.176 0.000 1.146 14 F HN 0.115 8.680 8.300 0.441 0.000 0.514 15 K N 5.070 125.578 120.400 0.181 0.000 2.394 15 K HA 0.506 4.890 4.320 0.107 0.000 0.260 15 K C -2.176 174.487 176.600 0.105 0.000 0.967 15 K CA -3.370 52.979 56.287 0.104 0.000 0.855 15 K CB 1.686 34.206 32.500 0.033 0.000 1.101 15 K HN 0.452 8.664 8.250 0.146 0.126 0.433 16 P HA -0.080 4.520 4.420 0.088 -0.128 0.271 16 P C -0.529 176.802 177.300 0.052 0.000 1.238 16 P CA 0.216 63.360 63.100 0.073 0.000 0.794 16 P CB 0.739 32.472 31.700 0.054 0.000 0.959 17 L N -2.701 118.549 121.223 0.044 0.000 2.554 17 L HA 0.081 4.438 4.340 0.029 0.000 0.225 17 L C 0.681 177.565 176.870 0.024 0.000 1.104 17 L CA 0.055 54.914 54.840 0.032 0.000 0.866 17 L CB 0.366 42.443 42.059 0.031 0.000 1.047 17 L HN 0.398 8.564 8.230 0.048 0.093 0.468 18 Q N -1.892 117.924 119.800 0.025 0.000 2.399 18 Q HA 0.150 4.500 4.340 0.016 0.000 0.276 18 Q C -1.333 174.679 176.000 0.019 0.000 1.098 18 Q CA -1.265 54.550 55.803 0.019 0.000 0.827 18 Q CB 2.647 31.395 28.738 0.017 0.000 1.386 18 Q HN -0.586 7.643 8.270 0.031 0.059 0.443 19 K N 1.600 122.008 120.400 0.015 0.000 2.276 19 K HA 0.058 4.388 4.320 0.016 0.000 0.283 19 K C -0.618 175.990 176.600 0.012 0.000 1.044 19 K CA -0.051 56.244 56.287 0.014 0.000 0.944 19 K CB 0.315 32.821 32.500 0.011 0.000 1.012 19 K HN 0.142 8.400 8.250 0.013 0.000 0.472 20 V N 2.786 122.708 119.914 0.013 0.000 2.769 20 V HA 0.106 4.232 4.120 0.009 0.000 0.312 20 V C 0.206 176.305 176.094 0.008 0.000 1.058 20 V CA -0.859 61.447 62.300 0.011 0.000 0.952 20 V CB 1.942 33.772 31.823 0.012 0.000 1.019 20 V HN 0.015 8.214 8.190 0.015 0.000 0.445 21 D N 2.845 123.249 120.400 0.006 0.000 2.325 21 D HA -0.002 4.641 4.640 0.005 0.000 0.225 21 D C 0.107 176.409 176.300 0.004 0.000 1.096 21 D CA -0.227 53.776 54.000 0.005 0.000 0.844 21 D CB 0.394 41.196 40.800 0.004 0.000 0.925 21 D HN 0.156 8.529 8.370 0.005 0.000 0.513 22 L N -2.436 118.789 121.223 0.004 0.000 2.482 22 L HA -0.050 4.291 4.340 0.001 0.000 0.242 22 L C 0.084 176.956 176.870 0.004 0.000 1.210 22 L CA -0.140 54.702 54.840 0.003 0.000 0.819 22 L CB 1.127 43.187 42.059 0.002 0.000 1.203 22 L HN -0.723 7.407 8.230 0.005 0.104 0.495 23 K N -1.244 119.158 120.400 0.004 0.000 2.350 23 K HA 0.360 4.684 4.320 0.006 0.000 0.241 23 K C -0.709 175.895 176.600 0.006 0.000 0.994 23 K CA -1.622 54.668 56.287 0.005 0.000 0.839 23 K CB 2.209 34.711 32.500 0.003 0.000 1.244 23 K HN -0.118 8.363 8.250 0.002 -0.230 0.443 24 E N 1.765 121.970 120.200 0.008 0.000 2.328 24 E HA -0.187 4.170 4.350 0.012 0.000 0.265 24 E C 0.280 176.884 176.600 0.007 0.000 1.057 24 E CA 1.132 57.538 56.400 0.009 0.000 0.916 24 E CB -1.057 28.649 29.700 0.010 0.000 0.993 24 E HN 0.395 8.759 8.360 0.007 0.000 0.446 25 G N 4.128 112.932 108.800 0.007 0.000 2.154 25 G HA2 -0.282 3.681 3.960 0.006 0.000 0.186 25 G HA3 -0.282 3.680 3.960 0.004 0.000 0.186 25 G C -0.653 174.248 174.900 0.001 0.000 1.000 25 G CA -0.497 44.606 45.100 0.005 0.000 0.664 25 G HN 0.395 8.691 8.290 0.009 0.000 0.513 26 E N 0.640 120.840 120.200 -0.000 0.000 2.289 26 E HA -0.061 4.285 4.350 -0.006 0.000 0.278 26 E C -0.538 176.056 176.600 -0.011 0.000 1.032 26 E CA -0.058 56.339 56.400 -0.005 0.000 0.854 26 E CB 0.898 30.595 29.700 -0.005 0.000 1.046 26 E HN -0.436 7.925 8.360 0.003 0.000 0.409 27 R N 4.317 124.807 120.500 -0.015 0.000 2.294 27 R HA 0.306 4.632 4.340 -0.024 0.000 0.319 27 R C -0.275 176.005 176.300 -0.033 0.000 0.984 27 R CA -0.760 55.326 56.100 -0.023 0.000 0.861 27 R CB 0.654 30.943 30.300 -0.019 0.000 1.104 27 R HN 0.304 8.566 8.270 -0.013 0.000 0.451 28 V N -0.604 119.281 119.914 -0.049 0.000 3.130 28 V HA 0.362 4.451 4.120 -0.053 0.000 0.310 28 V C -0.607 175.434 176.094 -0.088 0.000 1.158 28 V CA -1.229 61.032 62.300 -0.066 0.000 1.029 28 V CB 2.362 34.139 31.823 -0.077 0.000 1.057 28 V HN 0.008 8.167 8.190 -0.051 0.000 0.436 29 K N 1.561 121.906 120.400 -0.091 0.000 2.207 29 K HA 0.450 4.705 4.320 -0.108 0.000 0.255 29 K C -1.019 175.500 176.600 -0.136 0.000 0.941 29 K CA -0.815 55.411 56.287 -0.101 0.000 0.825 29 K CB 0.973 33.432 32.500 -0.068 0.000 1.119 29 K HN 0.011 8.214 8.250 -0.078 0.000 0.430 30 I N 1.259 121.728 120.570 -0.168 0.000 2.509 30 I HA 0.181 4.245 4.170 -0.177 0.000 0.293 30 I C -0.878 175.170 176.117 -0.115 0.000 1.020 30 I CA -0.037 61.143 61.300 -0.200 0.000 1.088 30 I CB 0.901 38.664 38.000 -0.395 0.000 1.267 30 I HN 0.171 8.290 8.210 -0.153 0.000 0.430 31 K N 5.715 126.071 120.400 -0.074 0.000 2.578 31 K HA 0.144 4.444 4.320 -0.032 0.000 0.287 31 K C -1.786 174.808 176.600 -0.010 0.000 1.010 31 K CA -0.995 55.270 56.287 -0.036 0.000 0.889 31 K CB 1.530 34.012 32.500 -0.031 0.000 1.514 31 K HN 0.108 8.314 8.250 -0.074 0.000 0.424 32 L N 2.700 123.925 121.223 0.002 0.000 2.283 32 L HA 0.114 4.465 4.340 0.019 0.000 0.287 32 L C -0.079 176.793 176.870 0.003 0.000 1.073 32 L CA -0.773 54.074 54.840 0.011 0.000 0.822 32 L CB -1.204 40.865 42.059 0.016 0.000 1.186 32 L HN 0.184 8.413 8.230 -0.001 0.000 0.436 33 E N 3.854 124.057 120.200 0.004 0.000 2.437 33 E HA -0.162 4.185 4.350 -0.007 0.000 0.263 33 E C 0.171 176.770 176.600 -0.001 0.000 1.030 33 E CA 0.172 56.571 56.400 -0.001 0.000 0.934 33 E CB 0.631 30.331 29.700 0.001 0.000 0.943 33 E HN 0.018 8.383 8.360 0.009 0.000 0.444 34 L N 2.665 123.885 121.223 -0.004 0.000 5.766 34 L HA -0.272 4.065 4.340 -0.005 0.000 0.272 34 L C -0.248 176.620 176.870 -0.003 0.000 1.146 34 L CA 0.945 55.783 54.840 -0.004 0.000 1.320 34 L CB -0.466 41.592 42.059 -0.002 0.000 2.115 34 L HN 0.064 8.290 8.230 -0.006 0.000 0.874 35 K N -1.389 119.010 120.400 -0.002 0.000 2.313 35 K HA 0.193 4.512 4.320 -0.002 0.000 0.235 35 K C -0.781 175.819 176.600 -0.000 0.000 1.035 35 K CA -0.817 55.469 56.287 -0.002 0.000 0.868 35 K CB 1.442 33.941 32.500 -0.003 0.000 1.232 35 K HN 0.046 8.295 8.250 -0.002 0.000 0.459 36 V N 1.672 121.586 119.914 0.000 0.000 3.036 36 V HA 0.035 4.156 4.120 0.002 0.000 0.308 36 V C -0.060 176.035 176.094 0.001 0.000 1.070 36 V CA -0.728 61.573 62.300 0.001 0.000 1.056 36 V CB 1.034 32.858 31.823 0.001 0.000 1.084 36 V HN 0.081 8.270 8.190 -0.000 0.000 0.471 37 E N 4.077 124.278 120.200 0.001 0.000 2.425 37 E HA 0.039 4.389 4.350 0.001 0.000 0.258 37 E C -1.288 175.312 176.600 0.001 0.000 1.151 37 E CA -0.945 55.456 56.400 0.001 0.000 0.958 37 E CB -0.751 28.950 29.700 0.001 0.000 0.968 37 E HN 0.132 8.493 8.360 0.002 0.000 0.451 38 P HA 0.002 4.422 4.420 0.000 0.000 0.274 38 P C -0.511 176.789 177.300 0.001 0.000 1.264 38 P CA -0.226 62.874 63.100 0.000 0.000 0.795 38 P CB 0.588 32.288 31.700 0.000 0.000 1.064 39 I N -4.864 115.706 120.570 0.001 0.000 3.211 39 I HA 0.044 4.215 4.170 0.001 0.000 0.297 39 I C -0.364 175.753 176.117 0.001 0.000 1.095 39 I CA -0.525 60.775 61.300 0.001 0.000 1.239 39 I CB 0.386 38.386 38.000 0.001 0.000 1.455 39 I HN -0.307 7.903 8.210 0.000 0.000 0.630 40 D N 1.051 121.451 120.400 0.001 0.000 2.382 40 D HA 0.042 4.682 4.640 0.001 0.000 0.240 40 D C -0.540 175.761 176.300 0.001 0.000 1.146 40 D CA 0.232 54.233 54.000 0.001 0.000 0.897 40 D CB 0.956 41.757 40.800 0.001 0.000 1.197 40 D HN -0.120 8.250 8.370 0.001 0.000 0.432 41 L N -2.352 118.871 121.223 0.001 0.000 2.417 41 L HA 0.317 4.657 4.340 0.001 0.000 0.268 41 L C 0.012 176.882 176.870 0.001 0.000 1.158 41 L CA 0.369 55.209 54.840 0.001 0.000 0.819 41 L CB 0.306 42.366 42.059 0.001 0.000 1.112 41 L HN -0.047 8.184 8.230 0.001 0.000 0.458 42 G N 0.416 109.217 108.800 0.001 0.000 3.264 42 G HA2 0.062 4.023 3.960 0.001 0.000 0.168 42 G HA3 0.062 4.023 3.960 0.001 0.000 0.168 42 G C -1.539 173.362 174.900 0.001 0.000 1.145 42 G CA -0.237 44.864 45.100 0.001 0.000 0.855 42 G HN -0.101 8.190 8.290 0.001 0.000 0.629 43 E N 2.478 122.679 120.200 0.001 0.000 2.606 43 E HA 0.012 4.363 4.350 0.001 0.000 0.248 43 E C -1.480 175.121 176.600 0.001 0.000 1.005 43 E CA -0.869 55.531 56.400 0.001 0.000 0.946 43 E CB -0.092 29.608 29.700 0.001 0.000 0.928 43 E HN -0.135 8.226 8.360 0.001 0.000 0.494 44 P HA 0.026 4.447 4.420 0.001 0.000 0.276 44 P C -1.276 176.025 177.300 0.001 0.000 1.253 44 P CA -0.217 62.884 63.100 0.001 0.000 0.766 44 P CB 0.497 32.198 31.700 0.001 0.000 0.845 45 V N 2.924 122.839 119.914 0.001 0.000 2.785 45 V HA 0.112 4.233 4.120 0.001 0.000 0.300 45 V C 0.117 176.212 176.094 0.001 0.000 1.062 45 V CA -0.512 61.789 62.300 0.001 0.000 1.029 45 V CB 0.628 32.451 31.823 0.001 0.000 1.024 45 V HN 0.128 8.319 8.190 0.001 0.000 0.477 46 S N 3.615 119.316 115.700 0.002 0.000 2.646 46 S HA 0.176 4.647 4.470 0.002 0.000 0.276 46 S C -0.407 174.194 174.600 0.002 0.000 1.222 46 S CA -0.793 57.408 58.200 0.002 0.000 1.014 46 S CB 0.952 64.153 63.200 0.002 0.000 0.991 46 S HN -0.111 8.200 8.310 0.002 0.000 0.533 47 V N 3.352 123.267 119.914 0.002 0.000 2.322 47 V HA 0.022 4.143 4.120 0.002 0.000 0.258 47 V C 0.302 176.398 176.094 0.002 0.000 1.074 47 V CA 0.028 62.329 62.300 0.002 0.000 0.909 47 V CB -0.428 31.396 31.823 0.002 0.000 1.090 47 V HN 0.326 8.517 8.190 0.002 0.000 0.486 48 E N 7.151 127.352 120.200 0.002 0.000 2.502 48 E HA -0.112 4.240 4.350 0.002 0.000 0.194 48 E C 0.871 177.472 176.600 0.003 0.000 1.062 48 E CA 1.131 57.532 56.400 0.002 0.000 0.867 48 E CB -0.197 29.505 29.700 0.003 0.000 0.888 48 E HN 0.626 8.987 8.360 0.002 0.000 0.510 49 E N -1.213 118.988 120.200 0.002 0.000 2.219 49 E HA -0.268 4.084 4.350 0.003 0.000 0.198 49 E C 1.065 177.666 176.600 0.003 0.000 0.998 49 E CA 2.022 58.423 56.400 0.002 0.000 0.818 49 E CB -0.460 29.241 29.700 0.002 0.000 0.741 49 E HN 0.133 8.403 8.360 0.002 0.092 0.477 50 I N -8.179 112.392 120.570 0.003 0.000 3.605 50 I HA 0.020 4.192 4.170 0.003 0.000 0.301 50 I C -0.077 176.042 176.117 0.003 0.000 1.267 50 I CA -0.405 60.897 61.300 0.003 0.000 1.236 50 I CB -0.732 37.269 38.000 0.002 0.000 1.010 50 I HN -0.878 7.291 8.210 0.002 0.043 0.491 51 K N 1.921 122.324 120.400 0.003 0.000 2.382 51 K HA -0.139 4.184 4.320 0.004 0.000 0.275 51 K C -0.628 175.975 176.600 0.004 0.000 1.009 51 K CA 0.767 57.057 56.287 0.004 0.000 0.970 51 K CB 0.674 33.176 32.500 0.004 0.000 0.934 51 K HN -0.275 7.755 8.250 0.003 0.222 0.479 52 K N 3.301 123.704 120.400 0.005 0.000 2.469 52 K HA 0.193 4.516 4.320 0.006 0.000 0.254 52 K C -1.267 175.337 176.600 0.007 0.000 0.939 52 K CA -1.011 55.280 56.287 0.006 0.000 0.812 52 K CB 1.629 34.132 32.500 0.006 0.000 1.301 52 K HN -0.158 8.095 8.250 0.005 0.000 0.433 53 I N 2.468 123.042 120.570 0.008 0.000 2.441 53 I HA 0.031 4.206 4.170 0.008 0.000 0.287 53 I C -0.212 175.911 176.117 0.010 0.000 1.049 53 I CA -0.543 60.762 61.300 0.009 0.000 1.381 53 I CB 1.263 39.269 38.000 0.010 0.000 1.409 53 I HN 0.220 8.435 8.210 0.008 0.000 0.523 54 R N 8.115 128.621 120.500 0.011 0.000 2.605 54 R HA -0.102 4.245 4.340 0.012 0.000 0.271 54 R C -1.174 175.135 176.300 0.015 0.000 1.418 54 R CA 0.081 56.188 56.100 0.012 0.000 1.102 54 R CB -0.809 29.498 30.300 0.011 0.000 1.131 54 R HN 0.349 8.625 8.270 0.010 0.000 0.554 55 D N 4.227 124.637 120.400 0.017 0.000 2.193 55 D HA 0.116 4.769 4.640 0.022 0.000 0.249 55 D C -0.476 175.840 176.300 0.027 0.000 1.034 55 D CA -0.070 53.943 54.000 0.022 0.000 0.902 55 D CB 1.945 42.758 40.800 0.021 0.000 1.182 55 D HN -0.333 8.028 8.370 0.015 0.018 0.436 56 G N 1.979 110.800 108.800 0.035 0.000 2.737 56 G HA2 0.175 4.160 3.960 0.042 0.000 0.290 56 G HA3 0.175 4.162 3.960 0.046 0.000 0.290 56 G C -1.002 173.937 174.900 0.065 0.000 1.482 56 G CA -0.078 45.049 45.100 0.046 0.000 1.017 56 G HN 0.118 8.429 8.290 0.034 0.000 0.529 57 T N 2.600 117.201 114.554 0.077 0.000 2.916 57 T HA 0.077 4.503 4.350 0.126 0.000 0.292 57 T C -0.573 174.227 174.700 0.167 0.000 1.055 57 T CA -0.899 61.270 62.100 0.114 0.000 1.009 57 T CB 1.647 70.567 68.868 0.086 0.000 1.118 57 T HN 0.068 8.344 8.240 0.061 0.000 0.497 58 W N 3.894 125.200 121.300 0.010 0.000 2.161 58 W HA 0.053 4.719 4.660 0.010 0.000 0.344 58 W C -0.400 176.128 176.519 0.014 0.000 1.262 58 W CA -0.591 56.761 57.345 0.011 0.000 1.270 58 W CB 0.653 30.121 29.460 0.012 0.000 1.126 58 W HN 0.018 8.395 8.180 0.329 0.000 0.598 59 M N 2.698 121.838 119.600 -0.767 0.000 2.245 59 M HA -0.133 4.133 4.480 -0.357 0.000 0.312 59 M C -0.551 175.415 176.300 -0.557 0.000 1.070 59 M CA 0.110 55.006 55.300 -0.674 0.000 1.162 59 M CB 0.301 32.415 32.600 -0.810 0.000 1.448 59 M HN -0.140 7.344 8.290 -1.342 0.000 0.446 60 S N 0.605 116.127 115.700 -0.297 0.000 2.606 60 S HA -0.029 4.409 4.470 -0.053 0.000 0.257 60 S C 0.028 174.541 174.600 -0.146 0.000 1.327 60 S CA -0.027 58.090 58.200 -0.138 0.000 0.984 60 S CB 0.694 63.854 63.200 -0.068 0.000 0.941 60 S HN -0.147 8.011 8.310 -0.253 0.000 0.576 61 S N 0.418 116.131 115.700 0.022 0.000 2.660 61 S HA -0.049 4.513 4.470 0.154 0.000 0.223 61 S C -1.519 173.168 174.600 0.146 0.000 0.963 61 S CA 0.670 58.950 58.200 0.132 0.000 0.932 61 S CB -0.174 63.138 63.200 0.186 0.000 0.775 61 S HN 0.251 8.589 8.310 0.048 0.000 0.531 62 L N -2.350 118.890 121.223 0.028 0.000 0.609 62 L HA -0.276 4.051 4.340 -0.022 0.000 0.356 62 L C -0.046 176.888 176.870 0.107 0.000 1.005 62 L CA -0.566 54.277 54.840 0.004 0.000 1.222 62 L CB -1.057 40.952 42.059 -0.084 0.000 0.046 62 L HN -0.452 7.633 8.230 -0.033 0.124 0.101 63 E N 4.788 125.031 120.200 0.073 0.000 2.292 63 E HA -0.155 4.300 4.350 0.175 0.000 0.265 63 E C -0.181 176.497 176.600 0.130 0.000 1.093 63 E CA 0.442 56.920 56.400 0.130 0.000 0.922 63 E CB -0.041 29.721 29.700 0.102 0.000 1.001 63 E HN 0.351 8.728 8.360 0.029 0.000 0.444 64 H N 4.602 123.694 119.070 0.037 0.000 2.529 64 H HA -0.076 4.506 4.556 0.044 0.000 0.277 64 H C -0.697 174.701 175.328 0.117 0.000 0.999 64 H CA 0.064 56.133 56.048 0.035 0.000 1.256 64 H CB 0.374 30.120 29.762 -0.027 0.000 1.402 64 H HN 0.502 8.994 8.280 0.354 0.000 0.566 65 H N -2.205 116.930 119.070 0.108 0.000 4.331 65 H HA -0.376 4.488 4.556 0.171 -0.206 0.283 65 H C -1.559 173.828 175.328 0.098 0.000 0.655 65 H CA 0.176 56.301 56.048 0.128 0.000 0.789 65 H CB -0.667 29.176 29.762 0.136 0.000 1.167 65 H HN -0.374 8.443 8.280 0.216 -0.407 0.316 66 H N 4.714 123.626 119.070 -0.264 0.000 2.525 66 H HA 0.124 4.701 4.556 0.035 0.000 0.339 66 H C -0.182 175.146 175.328 -0.000 0.000 1.109 66 H CA 0.291 56.287 56.048 -0.087 0.000 1.352 66 H CB 0.949 30.665 29.762 -0.077 0.000 1.461 66 H HN 0.353 8.522 8.280 -0.185 0.000 0.533 67 H N 1.690 120.840 119.070 0.134 0.000 4.237 67 H HA -0.369 4.282 4.556 0.159 0.000 0.290 67 H C -1.715 173.772 175.328 0.266 0.000 0.689 67 H CA -0.545 55.605 56.048 0.171 0.000 0.817 67 H CB 0.180 30.021 29.762 0.131 0.000 1.217 67 H HN 0.399 8.828 8.280 0.248 0.000 0.320 68 H N 4.157 123.103 119.070 -0.208 0.000 2.928 68 H HA -0.106 4.375 4.556 -0.124 0.000 0.338 68 H C -0.598 174.577 175.328 -0.256 0.000 1.047 68 H CA 0.984 56.904 56.048 -0.212 0.000 1.435 68 H CB 0.784 30.433 29.762 -0.188 0.000 1.428 68 H HN 0.145 8.436 8.280 0.018 0.000 0.590 69 H N 0.000 118.786 119.070 -0.474 0.000 2.539 69 H HA 0.000 4.468 4.556 -0.146 0.000 0.296 69 H CA 0.000 55.884 56.048 -0.273 0.000 1.023 69 H CB 0.000 29.675 29.762 -0.145 0.000 1.292 69 H HN 0.000 7.613 8.280 -1.111 0.000 0.496