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 1f43_17_A DATA FIRST_RESID -3 DATA SEQUENCE KKEKSPKGKS SISPQARAFL EQVFRRKQSL NSKEKEEVAK KCGITPLQVR DATA SEQUENCE VWFINKRMRS K 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 K HA 0.000 4.323 4.320 0.005 0.000 0.191 -3 K C 0.000 176.602 176.600 0.004 0.000 0.988 -3 K CA 0.000 56.290 56.287 0.005 0.000 0.838 -3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 -2 K N 0.657 121.059 120.400 0.003 0.000 2.103 -2 K HA -0.170 4.151 4.320 0.002 0.000 0.207 -2 K C 0.803 177.405 176.600 0.002 0.000 1.048 -2 K CA 1.955 58.244 56.287 0.002 0.000 0.930 -2 K CB 0.635 33.137 32.500 0.002 0.000 0.716 -2 K HN 0.376 8.628 8.250 0.004 0.000 0.444 -1 E N -3.725 116.477 120.200 0.003 0.000 2.324 -1 E HA -0.058 4.294 4.350 0.002 0.000 0.279 -1 E C -0.924 175.678 176.600 0.004 0.000 1.081 -1 E CA -0.002 56.400 56.400 0.002 0.000 2.045 -1 E CB 0.496 30.197 29.700 0.001 0.000 2.820 -1 E HN -0.412 7.941 8.360 0.003 0.009 1.085 0 K N 0.843 121.245 120.400 0.003 0.000 2.240 0 K HA 0.187 4.510 4.320 0.005 0.000 0.237 0 K C -1.304 175.299 176.600 0.006 0.000 1.027 0 K CA -0.857 55.433 56.287 0.004 0.000 0.937 0 K CB 0.542 33.042 32.500 0.000 0.000 1.171 0 K HN -0.198 8.053 8.250 0.002 0.000 0.479 1 S N 0.389 116.094 115.700 0.008 0.000 3.766 1 S HA -0.155 4.324 4.470 0.014 0.000 0.416 1 S C -1.545 173.064 174.600 0.016 0.000 0.902 1 S CA -0.253 57.955 58.200 0.012 0.000 1.283 1 S CB -0.150 63.055 63.200 0.008 0.000 0.891 1 S HN 0.257 8.571 8.310 0.007 0.000 0.556 2 P HA -0.167 4.262 4.420 0.016 0.000 0.216 2 P C -0.512 176.802 177.300 0.022 0.000 1.150 2 P CA 1.310 64.422 63.100 0.021 0.000 0.843 2 P CB 0.399 32.115 31.700 0.027 0.000 0.787 3 K N -5.277 115.140 120.400 0.028 0.000 2.522 3 K HA 0.180 4.514 4.320 0.023 0.000 0.275 3 K C -1.351 175.267 176.600 0.030 0.000 1.006 3 K CA -1.038 55.267 56.287 0.029 0.000 0.890 3 K CB 3.567 36.087 32.500 0.035 0.000 1.475 3 K HN -0.490 7.758 8.250 0.032 0.021 0.441 4 G N -0.664 108.152 108.800 0.027 0.000 2.502 4 G HA2 0.072 4.046 3.960 0.023 0.000 0.305 4 G HA3 0.072 4.045 3.960 0.022 0.000 0.305 4 G C -1.067 173.853 174.900 0.033 0.000 1.190 4 G CA -0.288 44.827 45.100 0.026 0.000 0.933 4 G HN -0.038 8.267 8.290 0.026 0.000 0.503 5 K N -0.765 119.654 120.400 0.030 0.000 5.420 5 K HA -0.305 4.033 4.320 0.030 0.000 0.407 5 K C -0.471 176.161 176.600 0.053 0.000 1.074 5 K CA 0.193 56.502 56.287 0.037 0.000 1.247 5 K CB -0.806 31.717 32.500 0.038 0.000 1.725 5 K HN 0.206 8.470 8.250 0.024 0.000 0.408 6 S N -1.326 114.403 115.700 0.048 0.000 4.158 6 S HA -0.485 4.008 4.470 0.039 0.000 0.535 6 S C 0.011 174.668 174.600 0.095 0.000 1.843 6 S CA 2.067 60.308 58.200 0.068 0.000 4.225 6 S CB -1.002 62.259 63.200 0.101 0.000 0.460 6 S HN 0.296 8.625 8.310 0.032 0.000 0.454 7 S N -0.662 115.114 115.700 0.126 0.000 7.096 7 S HA 0.010 4.538 4.470 0.096 0.000 0.057 7 S C -1.411 173.269 174.600 0.133 0.000 1.415 7 S CA -0.121 58.160 58.200 0.134 0.000 1.148 7 S CB 0.907 64.221 63.200 0.190 0.000 1.386 7 S HN 0.110 8.480 8.310 0.126 0.015 0.540 8 I N 1.927 122.609 120.570 0.186 0.000 2.934 8 I HA 0.203 4.429 4.170 0.093 0.000 0.315 8 I C -1.344 174.854 176.117 0.135 0.000 0.997 8 I CA -1.682 59.703 61.300 0.142 0.000 1.184 8 I CB 1.426 39.512 38.000 0.144 0.000 1.400 8 I HN -0.275 8.097 8.210 0.270 0.000 0.549 9 S N 4.392 120.151 115.700 0.098 0.000 2.687 9 S HA 0.043 4.558 4.470 0.075 0.000 0.248 9 S C -0.608 174.061 174.600 0.115 0.000 1.390 9 S CA 0.008 58.260 58.200 0.087 0.000 0.963 9 S CB -1.178 62.059 63.200 0.062 0.000 0.957 9 S HN 0.024 8.378 8.310 0.075 0.000 0.584 10 P HA -0.262 4.214 4.420 0.094 0.000 0.220 10 P C 1.289 178.661 177.300 0.120 0.000 1.144 10 P CA 2.350 65.507 63.100 0.094 0.000 0.800 10 P CB -0.104 31.636 31.700 0.066 0.000 0.772 11 Q N -2.233 117.651 119.800 0.142 0.000 2.268 11 Q HA -0.330 4.108 4.340 0.162 0.000 0.210 11 Q C 2.299 178.495 176.000 0.328 0.000 0.988 11 Q CA 2.823 58.750 55.803 0.207 0.000 0.883 11 Q CB -0.774 28.077 28.738 0.188 0.000 0.911 11 Q HN 0.426 8.718 8.270 0.118 0.048 0.430 12 A N -0.109 122.908 122.820 0.328 0.000 1.881 12 A HA -0.383 4.302 4.320 0.608 0.000 0.219 12 A C 1.796 179.403 177.584 0.039 0.000 1.215 12 A CA 3.236 55.502 52.037 0.381 0.000 0.648 12 A CB -0.865 18.407 19.000 0.453 0.000 0.832 12 A HN 0.550 8.704 8.150 0.263 0.154 0.455 13 R N -2.814 117.735 120.500 0.081 0.000 2.100 13 R HA -0.145 4.212 4.340 0.030 0.000 0.220 13 R C 2.164 178.429 176.300 -0.059 0.000 1.091 13 R CA 2.331 58.440 56.100 0.015 0.000 0.986 13 R CB -0.077 30.254 30.300 0.052 0.000 0.888 13 R HN -0.340 8.007 8.270 0.128 0.000 0.444 14 A N 0.518 123.334 122.820 -0.008 0.000 1.841 14 A HA -0.243 4.084 4.320 0.011 0.000 0.214 14 A C 1.526 179.118 177.584 0.013 0.000 1.195 14 A CA 2.857 54.905 52.037 0.018 0.000 0.611 14 A CB -0.353 18.685 19.000 0.063 0.000 0.835 14 A HN -0.108 8.007 8.150 0.041 0.059 0.443 15 F N -1.391 118.565 119.950 0.009 0.000 2.091 15 F HA -0.358 4.162 4.527 -0.012 0.000 0.299 15 F C 1.542 177.349 175.800 0.012 0.000 1.103 15 F CA 2.190 60.175 58.000 -0.026 0.000 1.228 15 F CB -1.015 37.919 39.000 -0.111 0.000 0.984 15 F HN 0.458 8.712 8.300 0.181 0.155 0.477 16 L N -0.835 119.740 121.223 -1.080 0.000 2.141 16 L HA -0.322 3.852 4.340 -0.277 0.000 0.209 16 L C 1.624 178.438 176.870 -0.093 0.000 1.094 16 L CA 3.261 57.754 54.840 -0.579 0.000 0.763 16 L CB -0.063 41.700 42.059 -0.494 0.000 0.908 16 L HN -0.608 6.650 8.230 -1.620 0.000 0.437 17 E N -0.804 119.345 120.200 -0.085 0.000 2.048 17 E HA -0.522 3.842 4.350 0.023 0.000 0.202 17 E C 2.482 179.093 176.600 0.019 0.000 1.021 17 E CA 3.732 60.130 56.400 -0.003 0.000 0.825 17 E CB -0.155 29.539 29.700 -0.009 0.000 0.756 17 E HN 0.222 8.263 8.360 -0.164 0.221 0.454 18 Q N -2.370 117.446 119.800 0.027 0.000 2.119 18 Q HA -0.262 4.089 4.340 0.018 0.000 0.201 18 Q C 2.474 178.509 176.000 0.057 0.000 0.972 18 Q CA 2.736 58.562 55.803 0.038 0.000 0.847 18 Q CB -0.317 28.452 28.738 0.051 0.000 0.903 18 Q HN -0.300 7.985 8.270 0.025 0.000 0.433 19 V N 2.333 122.300 119.914 0.088 0.000 2.214 19 V HA -0.415 3.756 4.120 0.085 0.000 0.245 19 V C 2.075 178.204 176.094 0.058 0.000 1.047 19 V CA 3.545 65.896 62.300 0.085 0.000 0.998 19 V CB -0.658 31.261 31.823 0.160 0.000 0.633 19 V HN -0.335 7.838 8.190 0.092 0.072 0.446 20 F N -1.147 118.717 119.950 -0.143 0.000 2.373 20 F HA -0.251 4.137 4.527 -0.232 0.000 0.300 20 F C 1.287 177.030 175.800 -0.094 0.000 1.080 20 F CA 1.358 59.265 58.000 -0.155 0.000 1.417 20 F CB -0.443 38.490 39.000 -0.111 0.000 1.070 20 F HN 0.171 8.467 8.300 0.162 0.100 0.546 21 R N -1.841 118.682 120.500 0.038 0.000 2.100 21 R HA -0.219 4.026 4.340 -0.159 0.000 0.220 21 R C 2.430 178.715 176.300 -0.025 0.000 1.091 21 R CA 1.888 57.952 56.100 -0.059 0.000 0.986 21 R CB 0.156 30.431 30.300 -0.042 0.000 0.888 21 R HN -0.608 7.519 8.270 0.071 0.185 0.444 22 R N -2.240 118.268 120.500 0.012 0.000 2.105 22 R HA -0.265 4.077 4.340 0.004 0.000 0.239 22 R C 0.783 177.091 176.300 0.013 0.000 1.135 22 R CA 2.536 58.644 56.100 0.012 0.000 0.967 22 R CB 0.447 30.760 30.300 0.022 0.000 0.861 22 R HN 0.116 8.309 8.270 0.029 0.094 0.442 23 K N -5.936 114.485 120.400 0.035 0.000 2.082 23 K HA 0.204 4.540 4.320 0.028 0.000 0.249 23 K C -2.070 174.613 176.600 0.139 0.000 0.674 23 K CA -0.411 55.904 56.287 0.048 0.000 0.532 23 K CB 0.619 33.135 32.500 0.027 0.000 1.458 23 K HN -0.802 7.469 8.250 0.058 0.014 0.405 24 Q N -3.645 116.225 119.800 0.116 0.000 2.497 24 Q HA 0.087 4.654 4.340 0.377 0.000 0.201 24 Q C -0.733 175.264 176.000 -0.006 0.000 0.724 24 Q CA 0.445 56.358 55.803 0.183 0.000 0.923 24 Q CB 1.363 30.237 28.738 0.227 0.000 1.302 24 Q HN 0.099 8.405 8.270 0.060 0.000 0.484 25 S N 1.412 117.116 115.700 0.007 0.000 3.729 25 S HA 0.057 4.513 4.470 -0.022 0.000 0.235 25 S C -1.130 173.468 174.600 -0.002 0.000 1.367 25 S CA -1.104 57.093 58.200 -0.005 0.000 0.907 25 S CB -1.486 61.723 63.200 0.016 0.000 1.471 25 S HN -0.146 8.183 8.310 0.031 0.000 0.476 26 L N 4.511 125.716 121.223 -0.030 0.000 2.418 26 L HA -0.046 4.309 4.340 0.026 0.000 0.274 26 L C -0.611 176.316 176.870 0.095 0.000 1.135 26 L CA 0.193 55.051 54.840 0.032 0.000 0.870 26 L CB -0.442 41.637 42.059 0.033 0.000 1.154 26 L HN -0.605 7.565 8.230 -0.100 0.000 0.462 27 N N 4.838 123.585 118.700 0.079 0.000 2.491 27 N HA 0.139 4.923 4.740 0.073 0.000 0.279 27 N C 0.678 176.234 175.510 0.078 0.000 1.236 27 N CA -1.117 51.975 53.050 0.071 0.000 0.982 27 N CB 1.545 40.060 38.487 0.046 0.000 1.194 27 N HN 0.080 8.499 8.380 0.065 0.000 0.582 28 S N 0.165 115.899 115.700 0.057 0.000 2.413 28 S HA -0.309 4.190 4.470 0.048 0.000 0.237 28 S C 1.461 176.087 174.600 0.043 0.000 1.044 28 S CA 3.853 62.081 58.200 0.045 0.000 1.024 28 S CB -0.147 63.071 63.200 0.030 0.000 0.829 28 S HN 0.530 8.869 8.310 0.049 0.000 0.475 29 K N -0.404 120.022 120.400 0.043 0.000 2.044 29 K HA -0.094 4.243 4.320 0.029 0.000 0.204 29 K C 2.436 179.067 176.600 0.051 0.000 1.049 29 K CA 2.448 58.757 56.287 0.038 0.000 0.945 29 K CB -0.576 31.942 32.500 0.030 0.000 0.724 29 K HN 0.122 8.365 8.250 0.043 0.034 0.440 30 E N -0.303 119.938 120.200 0.068 0.000 2.107 30 E HA -0.249 4.144 4.350 0.071 0.000 0.191 30 E C 2.277 178.963 176.600 0.144 0.000 0.982 30 E CA 3.486 59.940 56.400 0.089 0.000 0.809 30 E CB -0.344 29.405 29.700 0.081 0.000 0.756 30 E HN -0.548 7.780 8.360 0.065 0.071 0.459 31 K N -1.314 119.186 120.400 0.167 0.000 2.152 31 K HA -0.339 4.211 4.320 0.383 0.000 0.206 31 K C 2.464 179.110 176.600 0.077 0.000 1.048 31 K CA 3.365 59.769 56.287 0.195 0.000 0.933 31 K CB -0.229 32.353 32.500 0.137 0.000 0.721 31 K HN 0.816 9.020 8.250 0.136 0.128 0.447 32 E N -1.316 118.914 120.200 0.049 0.000 2.140 32 E HA -0.094 4.249 4.350 -0.011 0.000 0.191 32 E C 2.260 178.869 176.600 0.015 0.000 0.973 32 E CA 2.280 58.688 56.400 0.012 0.000 0.829 32 E CB -0.076 29.628 29.700 0.006 0.000 0.781 32 E HN -0.566 7.717 8.360 0.058 0.112 0.466 33 E N -0.628 119.593 120.200 0.035 0.000 2.107 33 E HA -0.192 4.168 4.350 0.016 0.000 0.191 33 E C 2.565 179.189 176.600 0.041 0.000 0.982 33 E CA 2.729 59.147 56.400 0.030 0.000 0.809 33 E CB 0.286 30.007 29.700 0.034 0.000 0.756 33 E HN 0.429 8.628 8.360 0.047 0.189 0.459 34 V N -0.932 119.029 119.914 0.078 0.000 2.488 34 V HA -0.267 3.905 4.120 0.086 0.000 0.246 34 V C 1.393 177.534 176.094 0.078 0.000 1.046 34 V CA 3.912 66.278 62.300 0.111 0.000 1.053 34 V CB 0.048 31.994 31.823 0.205 0.000 0.679 34 V HN 0.681 8.791 8.190 0.095 0.137 0.458 35 A N -1.303 121.538 122.820 0.036 0.000 1.972 35 A HA -0.207 4.086 4.320 -0.128 -0.050 0.219 35 A C 1.598 179.118 177.584 -0.107 0.000 1.169 35 A CA 3.183 55.171 52.037 -0.082 0.000 0.635 35 A CB -0.680 18.248 19.000 -0.119 0.000 0.810 35 A HN -0.366 7.819 8.150 0.058 0.000 0.446 36 K N -5.244 115.122 120.400 -0.057 0.000 2.361 36 K HA -0.099 4.172 4.320 -0.081 0.000 0.196 36 K C 0.837 177.410 176.600 -0.044 0.000 1.039 36 K CA 1.552 57.804 56.287 -0.057 0.000 1.001 36 K CB 0.287 32.765 32.500 -0.036 0.000 0.795 36 K HN -0.449 7.764 8.250 -0.027 0.021 0.495 37 K N -2.787 117.600 120.400 -0.022 0.000 2.335 37 K HA 0.045 4.356 4.320 -0.014 0.000 0.195 37 K C 0.879 177.478 176.600 -0.002 0.000 1.058 37 K CA 1.632 57.915 56.287 -0.007 0.000 0.988 37 K CB 0.925 33.433 32.500 0.013 0.000 0.880 37 K HN -0.540 7.556 8.250 -0.010 0.148 0.513 38 C N -3.291 116.008 119.300 -0.001 0.000 2.611 38 C HA 0.185 4.679 4.460 0.057 0.000 0.282 38 C C 0.468 175.393 174.990 -0.108 0.000 1.321 38 C CA 1.431 60.467 59.018 0.029 0.000 1.747 38 C CB 1.972 29.808 27.740 0.160 0.000 2.124 38 C HN 0.433 8.548 8.230 -0.007 0.111 0.531 39 G N -0.287 108.371 108.800 -0.236 0.000 2.147 39 G HA2 -0.198 3.606 3.960 -0.260 0.000 0.128 39 G HA3 -0.198 3.532 3.960 -0.382 0.000 0.128 39 G C -1.002 173.506 174.900 -0.653 0.000 1.026 39 G CA -0.141 44.730 45.100 -0.380 0.000 0.693 39 G HN -0.679 7.410 8.290 -0.176 0.096 0.499 40 I N -2.526 117.696 120.570 -0.581 0.000 3.944 40 I HA 0.588 4.272 4.170 -0.810 0.000 0.259 40 I C -1.883 174.024 176.117 -0.349 0.000 1.337 40 I CA -2.625 58.297 61.300 -0.630 0.000 1.104 40 I CB 1.708 39.350 38.000 -0.597 0.000 1.465 40 I HN -0.217 7.658 8.210 -0.380 0.106 0.564 41 T N -5.370 109.005 114.554 -0.299 0.000 2.894 41 T HA 0.468 4.725 4.350 -0.156 0.000 0.309 41 T C -1.854 172.748 174.700 -0.162 0.000 1.208 41 T CA -2.993 58.995 62.100 -0.187 0.000 1.016 41 T CB 0.652 69.429 68.868 -0.152 0.000 1.192 41 T HN -0.306 7.719 8.240 -0.358 0.000 0.491 42 P HA -0.213 4.162 4.420 -0.076 0.000 0.218 42 P C 0.892 178.143 177.300 -0.081 0.000 1.146 42 P CA 2.552 65.604 63.100 -0.080 0.000 0.820 42 P CB 0.065 31.737 31.700 -0.048 0.000 0.778 43 L N -7.871 113.306 121.223 -0.077 0.000 2.209 43 L HA 0.068 4.384 4.340 -0.040 0.000 0.207 43 L C 1.508 178.346 176.870 -0.053 0.000 1.094 43 L CA 2.734 57.542 54.840 -0.052 0.000 0.790 43 L CB -0.513 41.525 42.059 -0.035 0.000 0.932 43 L HN -0.435 7.701 8.230 -0.083 0.045 0.447 44 Q N -0.618 119.125 119.800 -0.095 0.000 2.036 44 Q HA -0.112 4.281 4.340 0.088 0.000 0.195 44 Q C 2.705 178.581 176.000 -0.207 0.000 0.971 44 Q CA 2.150 57.918 55.803 -0.058 0.000 0.826 44 Q CB -0.436 28.203 28.738 -0.165 0.000 0.896 44 Q HN 0.072 8.136 8.270 -0.130 0.128 0.449 45 V N -2.419 117.199 119.914 -0.493 0.000 2.418 45 V HA -0.496 2.218 4.120 -2.343 0.000 0.258 45 V C 1.664 177.366 176.094 -0.652 0.000 1.088 45 V CA 3.665 65.298 62.300 -1.112 0.000 1.091 45 V CB -1.353 30.117 31.823 -0.587 0.000 0.669 45 V HN 0.581 8.431 8.190 -0.392 0.105 0.461 46 R N -1.753 118.617 120.500 -0.217 0.000 2.052 46 R HA -0.201 4.152 4.340 0.022 0.000 0.224 46 R C 2.219 178.521 176.300 0.003 0.000 1.149 46 R CA 2.485 58.560 56.100 -0.042 0.000 0.962 46 R CB -0.433 29.856 30.300 -0.017 0.000 0.856 46 R HN -0.735 7.385 8.270 -0.189 0.036 0.433 47 V N -2.798 117.119 119.914 0.005 0.000 2.358 47 V HA -0.303 3.824 4.120 0.012 0.000 0.246 47 V C 1.438 177.562 176.094 0.050 0.000 1.047 47 V CA 3.742 66.058 62.300 0.026 0.000 1.035 47 V CB -0.441 31.399 31.823 0.028 0.000 0.658 47 V HN -0.837 7.346 8.190 -0.012 0.000 0.452 48 W N 0.076 121.320 121.300 -0.094 0.000 2.353 48 W HA -0.318 4.357 4.660 0.024 0.000 0.319 48 W C 1.665 178.238 176.519 0.090 0.000 1.207 48 W CA 4.856 62.187 57.345 -0.023 0.000 1.291 48 W CB 0.342 29.771 29.460 -0.052 0.000 1.159 48 W HN 0.697 8.855 8.180 0.183 0.132 0.478 49 F N -3.754 116.355 119.950 0.265 0.000 2.408 49 F HA -0.306 4.254 4.527 0.054 0.000 0.300 49 F C 2.494 178.270 175.800 -0.040 0.000 1.090 49 F CA 1.306 59.346 58.000 0.068 0.000 1.427 49 F CB -1.145 37.868 39.000 0.023 0.000 1.070 49 F HN -0.797 7.399 8.300 0.002 0.106 0.549 50 I N 0.380 121.038 120.570 0.147 0.000 2.113 50 I HA -0.478 3.721 4.170 0.048 0.000 0.238 50 I C 1.593 177.706 176.117 -0.007 0.000 1.070 50 I CA 2.692 64.020 61.300 0.047 0.000 1.332 50 I CB -1.053 36.960 38.000 0.022 0.000 1.044 50 I HN -0.571 7.563 8.210 0.145 0.163 0.402 51 N N -1.704 116.968 118.700 -0.047 0.000 2.300 51 N HA -0.134 4.566 4.740 -0.067 0.000 0.179 51 N C 2.011 177.467 175.510 -0.090 0.000 1.016 51 N CA 2.516 55.511 53.050 -0.091 0.000 0.876 51 N CB 0.568 38.957 38.487 -0.163 0.000 0.979 51 N HN -0.590 7.759 8.380 -0.052 0.000 0.432 52 K N -1.874 118.481 120.400 -0.075 0.000 2.365 52 K HA -0.020 4.271 4.320 -0.049 0.000 0.197 52 K C 0.278 176.798 176.600 -0.134 0.000 1.042 52 K CA 0.542 56.803 56.287 -0.043 0.000 0.987 52 K CB 0.440 32.996 32.500 0.093 0.000 0.779 52 K HN -0.219 8.004 8.250 -0.044 0.000 0.484 53 R N -1.403 118.993 120.500 -0.173 0.000 2.579 53 R HA 0.191 4.288 4.340 -0.406 0.000 0.386 53 R C -1.618 174.596 176.300 -0.143 0.000 1.065 53 R CA -0.890 54.995 56.100 -0.358 0.000 1.143 53 R CB 0.393 30.277 30.300 -0.692 0.000 1.357 53 R HN -0.227 7.770 8.270 -0.063 0.235 0.644 54 M N 3.047 122.609 119.600 -0.063 0.000 3.584 54 M HA -0.196 4.270 4.480 -0.018 0.003 0.190 54 M C -0.354 175.938 176.300 -0.013 0.000 1.679 54 M CA 1.743 57.028 55.300 -0.026 0.000 1.744 54 M CB -1.541 31.049 32.600 -0.017 0.000 1.228 54 M HN 0.285 8.541 8.290 -0.057 0.000 0.532 55 R N 0.692 121.180 120.500 -0.020 0.000 2.055 55 R HA -0.119 4.233 4.340 0.019 0.000 0.228 55 R C 1.045 177.350 176.300 0.009 0.000 1.143 55 R CA 1.596 57.698 56.100 0.003 0.000 0.945 55 R CB 0.108 30.409 30.300 0.001 0.000 0.841 55 R HN 0.841 9.036 8.270 -0.040 0.051 0.429 56 S N -1.836 113.868 115.700 0.007 0.000 4.145 56 S HA -0.405 4.072 4.470 0.011 0.000 0.537 56 S C -0.042 174.565 174.600 0.012 0.000 1.193 56 S CA 1.877 60.083 58.200 0.010 0.000 3.596 56 S CB -0.011 63.193 63.200 0.008 0.000 2.081 56 S HN -0.014 8.299 8.310 0.004 0.000 0.456 57 K N 0.000 120.407 120.400 0.011 0.000 2.780 57 K HA 0.000 4.326 4.320 0.010 0.000 0.191 57 K CA 0.000 56.294 56.287 0.011 0.000 0.838 57 K CB 0.000 32.509 32.500 0.015 0.000 1.064 57 K HN 0.000 8.256 8.250 0.010 0.000 0.543