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 2k5k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRDMTEETRK DLPPEALRAL AEAEERRRRA KALDLPKEIG GRNGPEPVRF DATA SEQUENCE GDWEKKGIAI DF 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 4.513 4.480 0.054 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 R N 4.110 124.616 120.500 0.010 0.000 2.626 2 R HA 0.289 4.625 4.340 -0.008 0.000 0.274 2 R C -2.222 174.051 176.300 -0.044 0.000 1.031 2 R CA -0.507 55.585 56.100 -0.014 0.000 0.898 2 R CB 2.264 32.553 30.300 -0.018 0.000 1.222 2 R HN 0.027 8.307 8.270 0.017 0.000 0.455 3 D N -0.572 119.798 120.400 -0.049 0.000 2.212 3 D HA 0.107 4.664 4.640 -0.138 0.000 0.311 3 D C -0.765 175.491 176.300 -0.073 0.000 1.091 3 D CA 0.458 54.409 54.000 -0.082 0.000 0.910 3 D CB 1.270 42.040 40.800 -0.050 0.000 1.707 3 D HN 0.217 8.567 8.370 -0.033 0.000 0.522 4 M N -0.043 119.529 119.600 -0.045 0.000 2.591 4 M HA 0.312 4.764 4.480 -0.046 0.000 0.306 4 M C 0.666 176.949 176.300 -0.030 0.000 1.190 4 M CA -0.864 54.413 55.300 -0.038 0.000 0.889 4 M CB 2.750 35.334 32.600 -0.026 0.000 1.728 4 M HN -0.582 7.687 8.290 -0.034 0.000 0.458 5 T N 0.412 114.950 114.554 -0.028 0.000 2.708 5 T HA -0.281 4.056 4.350 -0.022 0.000 0.266 5 T C 0.362 175.053 174.700 -0.015 0.000 1.037 5 T CA 1.116 63.203 62.100 -0.021 0.000 1.146 5 T CB 0.513 69.369 68.868 -0.020 0.000 0.865 5 T HN 0.100 8.322 8.240 -0.030 0.000 0.435 6 E N 0.690 120.882 120.200 -0.014 0.000 3.484 6 E HA -0.370 3.975 4.350 -0.009 0.000 0.416 6 E C -0.767 175.829 176.600 -0.008 0.000 1.593 6 E CA 1.144 57.538 56.400 -0.009 0.000 1.570 6 E CB -0.699 28.996 29.700 -0.008 0.000 1.551 6 E HN -0.185 8.165 8.360 -0.015 0.000 0.437 7 E N 1.827 122.023 120.200 -0.006 0.000 2.376 7 E HA -0.034 4.313 4.350 -0.004 0.000 0.266 7 E C -0.904 175.693 176.600 -0.005 0.000 1.009 7 E CA 0.664 57.061 56.400 -0.004 0.000 0.902 7 E CB 0.438 30.136 29.700 -0.003 0.000 0.972 7 E HN 0.080 8.437 8.360 -0.005 0.000 0.439 8 T N 3.106 117.657 114.554 -0.005 0.000 2.812 8 T HA 0.172 4.519 4.350 -0.005 0.000 0.282 8 T C 0.051 174.749 174.700 -0.003 0.000 0.990 8 T CA -0.520 61.577 62.100 -0.005 0.000 0.960 8 T CB 1.259 70.123 68.868 -0.006 0.000 0.948 8 T HN 0.014 8.252 8.240 -0.004 0.000 0.438 9 R N 5.811 126.309 120.500 -0.003 0.000 2.679 9 R HA 0.125 4.465 4.340 -0.001 0.000 0.269 9 R C -0.865 175.434 176.300 -0.002 0.000 1.076 9 R CA -0.009 56.090 56.100 -0.002 0.000 1.160 9 R CB 1.010 31.309 30.300 -0.001 0.000 1.054 9 R HN 0.153 8.422 8.270 -0.003 0.000 0.507 10 K N 1.479 121.878 120.400 -0.001 0.000 2.378 10 K HA 0.108 4.427 4.320 -0.002 0.000 0.252 10 K C -1.200 175.400 176.600 -0.001 0.000 0.931 10 K CA -0.587 55.700 56.287 -0.001 0.000 0.794 10 K CB 1.565 34.064 32.500 -0.001 0.000 1.181 10 K HN -0.037 8.212 8.250 -0.001 0.000 0.425 11 D N 1.020 121.420 120.400 -0.001 0.000 2.980 11 D HA -0.331 4.308 4.640 -0.000 0.000 0.218 11 D C -0.634 175.666 176.300 -0.000 0.000 1.225 11 D CA 0.784 54.784 54.000 -0.000 0.000 0.804 11 D CB -0.781 40.019 40.800 -0.000 0.000 0.906 11 D HN 0.174 8.543 8.370 -0.001 0.000 0.396 12 L N -0.772 120.451 121.223 0.000 0.000 2.529 12 L HA -0.125 4.215 4.340 0.001 0.000 0.287 12 L C -0.846 176.024 176.870 0.001 0.000 1.241 12 L CA -0.883 53.958 54.840 0.001 0.000 0.857 12 L CB -0.443 41.616 42.059 0.001 0.000 1.113 12 L HN -0.154 8.076 8.230 -0.000 0.000 0.504 13 P HA 0.235 4.656 4.420 0.001 0.000 0.272 13 P C -1.188 176.113 177.300 0.002 0.000 1.240 13 P CA -1.641 61.460 63.100 0.001 0.000 0.791 13 P CB -0.511 31.190 31.700 0.001 0.000 0.978 14 P HA 0.127 4.548 4.420 0.002 0.000 0.249 14 P C -0.177 177.124 177.300 0.002 0.000 1.686 14 P CA -0.447 62.654 63.100 0.002 0.000 0.873 14 P CB -1.515 30.186 31.700 0.001 0.000 1.828 15 E N 3.022 123.224 120.200 0.002 0.000 2.072 15 E HA -0.397 3.954 4.350 0.003 0.000 0.191 15 E C 1.253 177.854 176.600 0.003 0.000 0.985 15 E CA 3.244 59.645 56.400 0.003 0.000 0.801 15 E CB -0.277 29.425 29.700 0.003 0.000 0.750 15 E HN 0.310 8.558 8.360 0.002 0.114 0.452 16 A N -1.265 121.556 122.820 0.003 0.000 1.930 16 A HA -0.149 4.174 4.320 0.004 0.000 0.215 16 A C 1.787 179.373 177.584 0.003 0.000 1.176 16 A CA 2.880 54.919 52.037 0.003 0.000 0.632 16 A CB -0.937 18.066 19.000 0.003 0.000 0.819 16 A HN 0.052 8.203 8.150 0.003 0.000 0.445 17 L N -1.391 119.834 121.223 0.002 0.000 2.046 17 L HA -0.270 4.071 4.340 0.002 0.000 0.208 17 L C 1.760 178.631 176.870 0.002 0.000 1.077 17 L CA 2.353 57.194 54.840 0.002 0.000 0.747 17 L CB -0.248 41.812 42.059 0.002 0.000 0.896 17 L HN -0.419 7.812 8.230 0.002 0.000 0.432 18 R N -0.900 119.601 120.500 0.002 0.000 2.092 18 R HA -0.345 3.996 4.340 0.002 0.000 0.231 18 R C 1.877 178.178 176.300 0.002 0.000 1.119 18 R CA 2.496 58.597 56.100 0.002 0.000 0.970 18 R CB -0.678 29.623 30.300 0.002 0.000 0.864 18 R HN 0.390 8.542 8.270 0.002 0.119 0.440 19 A N -0.283 122.539 122.820 0.003 0.000 1.908 19 A HA -0.259 4.063 4.320 0.003 0.000 0.218 19 A C 2.166 179.752 177.584 0.003 0.000 1.181 19 A CA 3.043 55.081 52.037 0.003 0.000 0.627 19 A CB -0.834 18.168 19.000 0.004 0.000 0.818 19 A HN -0.438 7.613 8.150 0.003 0.101 0.445 20 L N -2.394 118.831 121.223 0.003 0.000 2.046 20 L HA -0.431 3.911 4.340 0.003 0.000 0.208 20 L C 2.344 179.216 176.870 0.002 0.000 1.077 20 L CA 2.748 57.590 54.840 0.003 0.000 0.747 20 L CB -0.465 41.596 42.059 0.002 0.000 0.896 20 L HN -0.327 7.814 8.230 0.003 0.091 0.432 21 A N -0.797 122.024 122.820 0.002 0.000 1.933 21 A HA -0.255 4.066 4.320 0.002 0.000 0.218 21 A C 2.323 179.908 177.584 0.002 0.000 1.175 21 A CA 2.692 54.730 52.037 0.002 0.000 0.628 21 A CB -0.591 18.410 19.000 0.002 0.000 0.814 21 A HN -0.385 7.676 8.150 0.002 0.090 0.444 22 E N -1.479 118.722 120.200 0.002 0.000 2.106 22 E HA -0.312 4.206 4.350 0.002 -0.166 0.192 22 E C 2.123 178.725 176.600 0.002 0.000 0.984 22 E CA 2.433 58.834 56.400 0.002 0.000 0.806 22 E CB 0.026 29.728 29.700 0.002 0.000 0.750 22 E HN 0.086 8.363 8.360 0.002 0.084 0.458 23 A N -1.712 121.110 122.820 0.003 0.000 1.972 23 A HA -0.272 4.050 4.320 0.003 0.000 0.219 23 A C 1.965 179.551 177.584 0.003 0.000 1.169 23 A CA 2.917 54.956 52.037 0.003 0.000 0.635 23 A CB -0.490 18.512 19.000 0.003 0.000 0.810 23 A HN -0.033 8.038 8.150 0.003 0.081 0.446 24 E N -1.249 118.952 120.200 0.002 0.000 2.106 24 E HA -0.297 4.054 4.350 0.002 0.000 0.192 24 E C 1.152 177.753 176.600 0.002 0.000 0.984 24 E CA 1.985 58.387 56.400 0.002 0.000 0.806 24 E CB -0.067 29.634 29.700 0.002 0.000 0.750 24 E HN -0.418 7.813 8.360 0.002 0.131 0.458 25 E N -3.726 116.476 120.200 0.002 0.000 2.339 25 E HA -0.276 4.075 4.350 0.002 0.000 0.201 25 E C -0.002 176.599 176.600 0.002 0.000 1.015 25 E CA 1.191 57.592 56.400 0.002 0.000 0.841 25 E CB 0.324 30.025 29.700 0.002 0.000 0.754 25 E HN -0.617 7.654 8.360 0.002 0.090 0.508 26 R N -4.334 116.167 120.500 0.002 0.000 2.698 26 R HA 0.193 4.534 4.340 0.002 0.000 0.275 26 R C -2.300 174.002 176.300 0.002 0.000 1.001 26 R CA -0.986 55.115 56.100 0.002 0.000 0.896 26 R CB 2.505 32.806 30.300 0.002 0.000 1.218 26 R HN -0.732 7.343 8.270 0.002 0.197 0.462 27 R N 0.119 120.620 120.500 0.002 0.000 2.740 27 R HA 0.272 4.614 4.340 0.003 0.000 0.273 27 R C 0.415 176.717 176.300 0.002 0.000 0.998 27 R CA -1.073 55.028 56.100 0.002 0.000 0.900 27 R CB 3.155 33.456 30.300 0.002 0.000 1.223 27 R HN 0.373 8.644 8.270 0.002 0.000 0.466 28 R N 2.525 123.026 120.500 0.003 0.000 2.081 28 R HA -0.309 4.032 4.340 0.003 0.000 0.235 28 R C 1.903 178.204 176.300 0.002 0.000 1.131 28 R CA 3.293 59.394 56.100 0.003 0.000 0.960 28 R CB 0.074 30.375 30.300 0.003 0.000 0.856 28 R HN 0.582 8.853 8.270 0.003 0.000 0.436 29 R N -2.205 118.296 120.500 0.002 0.000 2.096 29 R HA -0.232 4.109 4.340 0.002 0.000 0.235 29 R C 2.397 178.699 176.300 0.002 0.000 1.127 29 R CA 2.820 58.921 56.100 0.002 0.000 0.968 29 R CB -0.563 29.738 30.300 0.002 0.000 0.861 29 R HN 0.328 8.600 8.270 0.002 0.000 0.440 30 A N 0.579 123.400 122.820 0.002 0.000 1.933 30 A HA -0.137 4.184 4.320 0.002 0.000 0.218 30 A C 1.026 178.611 177.584 0.002 0.000 1.175 30 A CA 2.332 54.370 52.037 0.002 0.000 0.628 30 A CB -0.838 18.163 19.000 0.002 0.000 0.814 30 A HN 0.061 8.103 8.150 0.002 0.110 0.444 31 K N -3.590 116.811 120.400 0.002 0.000 2.574 31 K HA -0.074 4.247 4.320 0.002 0.000 0.193 31 K C -0.425 176.176 176.600 0.002 0.000 1.035 31 K CA -0.702 55.586 56.287 0.002 0.000 0.982 31 K CB -0.465 32.036 32.500 0.003 0.000 0.795 31 K HN -0.416 7.725 8.250 0.002 0.110 0.491 32 A N -2.152 120.669 122.820 0.002 0.000 3.044 32 A HA -0.323 4.054 4.320 0.002 -0.055 0.278 32 A C -0.943 176.642 177.584 0.002 0.000 1.407 32 A CA 0.549 52.588 52.037 0.002 0.000 0.743 32 A CB -1.578 17.423 19.000 0.002 0.000 1.040 32 A HN -0.265 7.661 8.150 0.002 0.225 0.491 33 L N -1.226 119.998 121.223 0.002 0.000 2.549 33 L HA 0.291 4.633 4.340 0.002 0.000 0.260 33 L C -1.128 175.744 176.870 0.002 0.000 1.109 33 L CA -0.112 54.729 54.840 0.002 0.000 0.900 33 L CB 1.554 43.615 42.059 0.003 0.000 1.119 33 L HN -0.556 7.675 8.230 0.002 0.000 0.471 34 D N 4.627 125.028 120.400 0.002 0.000 2.144 34 D HA -0.211 4.430 4.640 0.002 0.000 0.199 34 D C 0.697 176.998 176.300 0.002 0.000 0.984 34 D CA 1.692 55.693 54.000 0.002 0.000 0.834 34 D CB 0.399 41.200 40.800 0.002 0.000 0.955 34 D HN 0.076 8.447 8.370 0.002 0.000 0.465 35 L N -2.070 119.155 121.223 0.002 0.000 3.303 35 L HA -0.113 4.229 4.340 0.003 0.000 0.563 35 L C -1.548 175.324 176.870 0.002 0.000 1.328 35 L CA -0.088 54.753 54.840 0.003 0.000 0.964 35 L CB -0.973 41.088 42.059 0.003 0.000 1.739 35 L HN -0.316 7.916 8.230 0.002 0.000 0.837 36 P HA -0.088 4.334 4.420 0.002 0.000 0.226 36 P C -0.285 177.016 177.300 0.002 0.000 1.153 36 P CA 0.612 63.713 63.100 0.002 0.000 0.777 36 P CB 0.372 32.073 31.700 0.002 0.000 0.794 37 K N -0.401 120.000 120.400 0.002 0.000 2.448 37 K HA -0.141 4.181 4.320 0.002 0.000 0.278 37 K C 0.136 176.737 176.600 0.003 0.000 1.009 37 K CA 0.872 57.160 56.287 0.003 0.000 0.995 37 K CB 0.610 33.112 32.500 0.003 0.000 0.917 37 K HN -0.309 7.893 8.250 0.003 0.050 0.481 38 E N 2.208 122.409 120.200 0.002 0.000 2.586 38 E HA -0.074 4.277 4.350 0.003 0.000 0.225 38 E C 0.056 176.658 176.600 0.002 0.000 1.064 38 E CA 0.522 56.923 56.400 0.002 0.000 1.695 38 E CB 0.874 30.575 29.700 0.002 0.000 2.917 38 E HN 0.178 8.540 8.360 0.002 0.000 1.096 39 I N -1.737 118.834 120.570 0.002 0.000 2.493 39 I HA -0.022 4.150 4.170 0.002 0.000 0.254 39 I C 0.635 176.753 176.117 0.002 0.000 1.160 39 I CA 0.734 62.035 61.300 0.002 0.000 1.445 39 I CB -0.332 37.669 38.000 0.002 0.000 1.086 39 I HN -0.101 8.110 8.210 0.002 0.000 0.433 40 G N -0.139 108.662 108.800 0.003 0.000 2.557 40 G HA2 0.052 4.014 3.960 0.003 0.000 0.292 40 G HA3 0.052 4.014 3.960 0.003 0.000 0.292 40 G C -1.031 173.871 174.900 0.003 0.000 1.237 40 G CA -0.642 44.459 45.100 0.003 0.000 0.978 40 G HN -0.523 7.738 8.290 0.003 0.030 0.498 41 G N -1.363 107.439 108.800 0.004 0.000 3.982 41 G HA2 0.163 4.126 3.960 0.004 0.000 0.274 41 G HA3 0.163 4.125 3.960 0.004 0.000 0.274 41 G C -0.738 174.165 174.900 0.005 0.000 1.847 41 G CA -0.250 44.852 45.100 0.004 0.000 0.608 41 G HN -0.077 8.216 8.290 0.004 0.000 0.407 42 R N 1.378 121.881 120.500 0.005 0.000 2.539 42 R HA 0.073 4.416 4.340 0.005 0.000 0.275 42 R C -0.357 175.947 176.300 0.006 0.000 1.077 42 R CA -0.395 55.709 56.100 0.005 0.000 1.097 42 R CB 0.944 31.247 30.300 0.005 0.000 1.018 42 R HN -0.089 8.184 8.270 0.005 0.000 0.483 43 N N -0.349 118.355 118.700 0.007 0.000 2.513 43 N HA -0.038 4.707 4.740 0.008 0.000 0.268 43 N C -0.005 175.510 175.510 0.009 0.000 1.180 43 N CA 0.372 53.428 53.050 0.008 0.000 0.948 43 N CB 0.403 38.896 38.487 0.009 0.000 1.083 43 N HN -0.038 8.346 8.380 0.007 0.000 0.455 44 G N 0.452 109.258 108.800 0.011 0.000 3.209 44 G HA2 0.304 4.271 3.960 0.011 0.000 0.236 44 G HA3 0.304 4.271 3.960 0.011 0.000 0.236 44 G C -2.235 172.674 174.900 0.015 0.000 1.329 44 G CA -0.638 44.469 45.100 0.012 0.000 1.015 44 G HN 0.235 8.531 8.290 0.011 0.000 0.571 45 P HA -0.014 4.421 4.420 0.024 0.000 0.267 45 P C -1.764 175.551 177.300 0.025 0.000 1.200 45 P CA -0.031 63.083 63.100 0.023 0.000 0.772 45 P CB 0.564 32.278 31.700 0.023 0.000 0.855 46 E N 2.878 123.098 120.200 0.034 0.000 2.777 46 E HA 0.158 4.526 4.350 0.029 0.000 0.375 46 E C -2.157 174.477 176.600 0.058 0.000 1.093 46 E CA -1.618 54.804 56.400 0.036 0.000 0.755 46 E CB 0.268 29.985 29.700 0.028 0.000 1.595 46 E HN 0.035 8.418 8.360 0.038 0.000 0.380 47 P HA 0.014 4.533 4.420 0.165 0.000 0.267 47 P C -0.673 176.723 177.300 0.160 0.000 1.200 47 P CA -0.284 62.911 63.100 0.159 0.000 0.772 47 P CB 0.568 32.397 31.700 0.215 0.000 0.855 48 V N 2.253 122.322 119.914 0.258 0.000 3.178 48 V HA -0.255 3.947 4.120 0.137 0.000 0.306 48 V C 1.006 177.215 176.094 0.192 0.000 1.107 48 V CA 0.596 63.037 62.300 0.235 0.000 1.195 48 V CB 0.748 32.727 31.823 0.259 0.000 0.993 48 V HN -0.078 8.282 8.190 0.282 0.000 0.493 49 R N 3.585 124.146 120.500 0.102 0.000 4.154 49 R HA -0.109 4.178 4.340 -0.087 0.000 0.186 49 R C -1.080 175.256 176.300 0.060 0.000 1.750 49 R CA 0.038 56.145 56.100 0.013 0.000 1.431 49 R CB -2.346 27.973 30.300 0.030 0.000 1.383 49 R HN 0.344 8.676 8.270 0.104 0.000 0.788 50 F N -0.641 119.333 119.950 0.039 0.000 2.450 50 F HA 0.359 4.913 4.527 0.044 0.000 0.332 50 F C -0.532 175.282 175.800 0.023 0.000 1.093 50 F CA -1.044 56.975 58.000 0.031 0.000 1.003 50 F CB 1.290 40.293 39.000 0.005 0.000 1.151 50 F HN -0.185 7.846 8.300 -0.339 0.065 0.474 51 G N 1.654 110.538 108.800 0.140 0.000 2.698 51 G HA2 -0.031 3.814 3.960 -0.191 0.000 0.293 51 G HA3 -0.031 3.952 3.960 0.038 0.000 0.293 51 G C -2.573 172.345 174.900 0.029 0.000 1.437 51 G CA 0.019 45.103 45.100 -0.027 0.000 0.852 51 G HN 0.144 8.573 8.290 0.232 0.000 0.499 52 D N -0.681 119.583 120.400 -0.227 0.000 2.375 52 D HA 0.064 4.751 4.640 0.079 0.000 0.241 52 D C -0.819 175.343 176.300 -0.229 0.000 1.361 52 D CA -0.300 53.645 54.000 -0.091 0.000 0.995 52 D CB 0.376 41.140 40.800 -0.060 0.000 1.312 52 D HN -0.044 7.964 8.370 -0.603 0.000 0.576 53 W N 1.684 122.997 121.300 0.022 0.000 2.520 53 W HA 0.215 4.884 4.660 0.016 0.000 0.323 53 W C -0.577 175.950 176.519 0.014 0.000 1.062 53 W CA -0.410 56.944 57.345 0.014 0.000 1.215 53 W CB 1.601 31.064 29.460 0.006 0.000 1.340 53 W HN 0.063 8.481 8.180 0.395 0.000 0.516 54 E N 2.129 122.446 120.200 0.196 0.000 4.052 54 E HA 0.196 4.620 4.350 0.123 0.000 0.219 54 E C -0.297 176.374 176.600 0.118 0.000 1.166 54 E CA -0.568 55.906 56.400 0.124 0.000 1.338 54 E CB 0.936 30.675 29.700 0.064 0.000 1.212 54 E HN 0.138 8.604 8.360 0.177 0.000 0.432 55 K N 0.957 121.446 120.400 0.148 0.000 2.057 55 K HA -0.268 4.123 4.320 0.119 0.000 0.207 55 K C 0.011 176.655 176.600 0.074 0.000 1.049 55 K CA 1.385 57.740 56.287 0.113 0.000 0.931 55 K CB 0.378 32.940 32.500 0.103 0.000 0.714 55 K HN -0.069 8.294 8.250 0.188 0.000 0.440 56 K N -1.799 118.637 120.400 0.060 0.000 2.489 56 K HA -0.087 4.255 4.320 0.037 0.000 0.278 56 K C -0.581 176.043 176.600 0.041 0.000 1.000 56 K CA 0.433 56.745 56.287 0.042 0.000 1.012 56 K CB 0.590 33.109 32.500 0.033 0.000 0.903 56 K HN -0.393 7.897 8.250 0.066 0.000 0.485 57 G N 2.351 111.172 108.800 0.035 0.000 2.344 57 G HA2 -0.175 3.801 3.960 0.027 0.000 0.282 57 G HA3 -0.175 3.805 3.960 0.033 0.000 0.282 57 G C 0.309 175.226 174.900 0.029 0.000 1.281 57 G CA -0.683 44.436 45.100 0.031 0.000 0.877 57 G HN -0.116 8.194 8.290 0.033 0.000 0.494 58 I N -0.078 120.508 120.570 0.026 0.000 2.226 58 I HA -0.355 3.829 4.170 0.022 0.000 0.245 58 I C 1.179 177.313 176.117 0.028 0.000 1.100 58 I CA 2.247 63.561 61.300 0.024 0.000 1.374 58 I CB -0.121 37.891 38.000 0.020 0.000 1.057 58 I HN 0.233 8.458 8.210 0.025 0.000 0.413 59 A N -0.350 122.490 122.820 0.032 0.000 2.168 59 A HA -0.098 4.241 4.320 0.032 0.000 0.215 59 A C -0.053 177.559 177.584 0.046 0.000 1.152 59 A CA -0.292 51.766 52.037 0.036 0.000 0.716 59 A CB -0.568 18.454 19.000 0.037 0.000 0.794 59 A HN 0.005 8.174 8.150 0.031 0.000 0.465 60 I N 0.310 120.908 120.570 0.046 0.000 3.247 60 I HA -0.378 3.829 4.170 0.062 0.000 0.309 60 I C -1.507 174.649 176.117 0.066 0.000 1.246 60 I CA 0.961 62.293 61.300 0.054 0.000 1.384 60 I CB -0.214 37.811 38.000 0.041 0.000 1.401 60 I HN -0.635 7.401 8.210 0.040 0.198 0.520 61 D N 7.355 127.811 120.400 0.094 0.000 2.677 61 D HA 0.089 4.796 4.640 0.111 0.000 0.298 61 D C -2.382 174.056 176.300 0.230 0.000 1.250 61 D CA -0.583 53.488 54.000 0.119 0.000 0.888 61 D CB 2.067 42.912 40.800 0.075 0.000 1.397 61 D HN -0.475 7.956 8.370 0.102 0.000 0.461 62 F N 0.000 119.953 119.950 0.004 0.000 0.000 62 F HA 0.000 4.529 4.527 0.003 0.000 0.000 62 F CA 0.000 58.001 58.000 0.002 0.000 0.000 62 F CB 0.000 38.999 39.000 -0.001 0.000 0.000 62 F HN 0.000 8.394 8.300 0.157 0.000 0.000