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 2e1a_1_D DATA FIRST_RESID 1 DATA SEQUENCE MVTAFILMVT AAGKEREVME KLLAMPEVKE AYVVYGEYDL IVKVETDTLK DATA SEQUENCE DLDQFITEKI RKMPEIQMTS TMIAI 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 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.284 176.300 -0.026 0.000 0.000 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.000 1 M CB 0.000 32.579 32.600 -0.034 0.000 0.000 2 V N 3.064 122.957 119.914 -0.035 0.000 2.417 2 V HA 0.621 4.741 4.120 -0.001 0.000 0.291 2 V C -0.179 175.885 176.094 -0.051 0.000 1.024 2 V CA -0.283 62.000 62.300 -0.029 0.000 0.861 2 V CB 1.798 33.609 31.823 -0.021 0.000 0.985 2 V HN 0.901 9.091 8.190 -0.000 0.000 0.436 3 T N 4.250 118.780 114.554 -0.041 0.000 2.823 3 T HA 0.827 5.177 4.350 -0.001 0.000 0.279 3 T C -0.142 174.518 174.700 -0.067 0.000 0.998 3 T CA -0.304 61.746 62.100 -0.083 0.000 0.994 3 T CB 1.714 70.548 68.868 -0.058 0.000 0.960 3 T HN 0.990 9.230 8.240 -0.000 0.000 0.448 4 A N 2.326 125.050 122.820 -0.160 0.000 2.572 4 A HA 0.837 5.157 4.320 -0.001 0.000 0.295 4 A C -1.836 175.598 177.584 -0.251 0.000 1.072 4 A CA -0.769 51.223 52.037 -0.075 0.000 0.691 4 A CB 1.188 20.186 19.000 -0.003 0.000 1.291 4 A HN 0.675 8.825 8.150 -0.000 0.000 0.404 5 F N 0.867 120.819 119.950 0.004 0.000 2.467 5 F HA 0.596 5.123 4.527 -0.001 0.000 0.336 5 F C 0.007 175.793 175.800 -0.024 0.000 1.123 5 F CA -0.349 57.649 58.000 -0.003 0.000 0.964 5 F CB 1.821 40.811 39.000 -0.016 0.000 1.136 5 F HN 0.338 8.638 8.300 -0.000 0.000 0.447 6 I N 4.907 125.542 120.570 0.109 0.000 2.354 6 I HA 0.330 4.500 4.170 -0.001 0.000 0.292 6 I C -0.736 175.369 176.117 -0.021 0.000 0.989 6 I CA -0.573 60.748 61.300 0.035 0.000 1.188 6 I CB 1.284 39.306 38.000 0.036 0.000 1.342 6 I HN 0.367 8.577 8.210 -0.000 0.000 0.457 7 L N 7.314 128.435 121.223 -0.169 0.000 2.264 7 L HA 0.542 4.881 4.340 -0.001 0.000 0.289 7 L C -0.288 176.453 176.870 -0.213 0.000 1.044 7 L CA -0.165 54.437 54.840 -0.397 0.000 0.807 7 L CB 0.836 42.226 42.059 -1.115 0.000 1.192 7 L HN 0.533 8.763 8.230 -0.000 0.000 0.425 8 M N 3.556 123.160 119.600 0.007 0.000 2.465 8 M HA 0.521 5.001 4.480 -0.001 0.000 0.316 8 M C -1.010 175.422 176.300 0.219 0.000 1.121 8 M CA -0.819 54.552 55.300 0.119 0.000 0.934 8 M CB 2.887 35.526 32.600 0.065 0.000 1.692 8 M HN 0.153 8.443 8.290 -0.000 0.000 0.444 9 V N 1.814 121.839 119.914 0.186 0.000 2.384 9 V HA 0.576 4.696 4.120 -0.001 0.000 0.287 9 V C 0.072 176.204 176.094 0.063 0.000 1.020 9 V CA -0.427 61.943 62.300 0.116 0.000 0.850 9 V CB 1.717 33.583 31.823 0.073 0.000 0.987 9 V HN 1.006 9.196 8.190 -0.000 0.000 0.436 10 T N 2.248 116.829 114.554 0.045 0.000 2.942 10 T HA 0.826 5.175 4.350 -0.001 0.000 0.289 10 T C 0.083 174.793 174.700 0.016 0.000 1.044 10 T CA -0.430 61.687 62.100 0.028 0.000 1.023 10 T CB 1.863 70.749 68.868 0.030 0.000 1.123 10 T HN 0.968 9.208 8.240 -0.000 0.000 0.512 11 A N 1.407 124.233 122.820 0.011 0.000 2.540 11 A HA 0.576 4.896 4.320 -0.001 0.000 0.239 11 A C 1.077 178.666 177.584 0.008 0.000 1.061 11 A CA -0.154 51.886 52.037 0.006 0.000 0.758 11 A CB -1.037 17.965 19.000 0.004 0.000 0.991 11 A HN 1.634 9.784 8.150 -0.000 0.000 0.502 12 A N 1.887 124.709 122.820 0.005 0.000 2.587 12 A HA 0.437 4.756 4.320 -0.001 0.000 0.233 12 A C 1.764 179.355 177.584 0.011 0.000 1.049 12 A CA 0.983 53.024 52.037 0.007 0.000 0.754 12 A CB -0.710 18.292 19.000 0.004 0.000 0.977 12 A HN 2.812 10.962 8.150 -0.000 0.000 0.509 13 G N 1.373 110.182 108.800 0.015 0.000 2.184 13 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.264 13 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.264 13 G C 0.674 175.583 174.900 0.016 0.000 0.975 13 G CA 0.773 45.883 45.100 0.016 0.000 0.642 13 G HN 0.754 9.044 8.290 -0.000 0.000 0.536 14 K N -0.161 120.248 120.400 0.016 0.000 2.374 14 K HA 0.261 4.581 4.320 -0.001 0.000 0.202 14 K C 1.772 178.384 176.600 0.020 0.000 1.040 14 K CA 0.599 56.895 56.287 0.016 0.000 1.085 14 K CB 0.405 32.912 32.500 0.012 0.000 0.873 14 K HN 0.409 8.659 8.250 -0.000 0.000 0.539 15 E N 1.137 121.353 120.200 0.027 0.000 2.070 15 E HA -0.167 4.183 4.350 -0.001 0.000 0.197 15 E C 1.893 178.513 176.600 0.033 0.000 1.004 15 E CA 1.421 57.842 56.400 0.035 0.000 0.805 15 E CB 0.069 29.797 29.700 0.045 0.000 0.744 15 E HN 0.075 8.435 8.360 -0.000 0.000 0.451 16 R N 0.538 121.055 120.500 0.029 0.000 2.066 16 R HA -0.129 4.211 4.340 -0.001 0.000 0.232 16 R C 2.350 178.659 176.300 0.016 0.000 1.131 16 R CA 1.721 57.835 56.100 0.023 0.000 0.955 16 R CB -0.738 29.575 30.300 0.022 0.000 0.851 16 R HN 0.429 8.699 8.270 -0.000 0.000 0.432 17 E N 0.690 120.899 120.200 0.014 0.000 2.150 17 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 17 E C 1.861 178.467 176.600 0.009 0.000 0.985 17 E CA 1.054 57.460 56.400 0.010 0.000 0.814 17 E CB -0.575 29.130 29.700 0.008 0.000 0.752 17 E HN 0.005 8.365 8.360 -0.000 0.000 0.466 18 V N 1.031 120.953 119.914 0.013 0.000 2.379 18 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 18 V C 2.510 178.613 176.094 0.014 0.000 1.044 18 V CA 2.017 64.324 62.300 0.012 0.000 1.036 18 V CB -0.532 31.301 31.823 0.016 0.000 0.664 18 V HN 0.429 8.619 8.190 -0.000 0.000 0.453 19 M N -0.115 119.495 119.600 0.016 0.000 2.108 19 M HA -0.192 4.287 4.480 -0.001 0.000 0.261 19 M C 2.137 178.438 176.300 0.001 0.000 1.066 19 M CA 1.856 57.162 55.300 0.011 0.000 1.107 19 M CB -0.215 32.390 32.600 0.009 0.000 1.356 19 M HN 0.248 8.538 8.290 -0.000 0.000 0.406 20 E N 0.808 121.009 120.200 0.001 0.000 2.153 20 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 20 E C 1.883 178.485 176.600 0.003 0.000 0.988 20 E CA 1.146 57.545 56.400 -0.003 0.000 0.811 20 E CB -0.369 29.331 29.700 -0.001 0.000 0.746 20 E HN 0.634 8.994 8.360 -0.000 0.000 0.466 21 K N 0.386 120.791 120.400 0.008 0.000 2.062 21 K HA 0.006 4.326 4.320 -0.001 0.000 0.205 21 K C 2.379 178.993 176.600 0.025 0.000 1.051 21 K CA 0.610 56.905 56.287 0.013 0.000 0.941 21 K CB -0.117 32.388 32.500 0.009 0.000 0.719 21 K HN 0.091 8.341 8.250 -0.000 0.000 0.440 22 L N 0.970 122.210 121.223 0.027 0.000 2.017 22 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 22 L C 2.324 179.216 176.870 0.037 0.000 1.073 22 L CA 1.099 55.969 54.840 0.050 0.000 0.745 22 L CB -0.537 41.550 42.059 0.046 0.000 0.894 22 L HN 0.160 8.390 8.230 -0.000 0.000 0.432 23 L N -0.131 121.096 121.223 0.006 0.000 2.261 23 L HA -0.204 4.136 4.340 -0.001 0.000 0.216 23 L C 2.616 179.482 176.870 -0.007 0.000 1.114 23 L CA 0.882 55.714 54.840 -0.014 0.000 0.777 23 L CB -0.617 41.423 42.059 -0.032 0.000 0.910 23 L HN 0.278 8.508 8.230 -0.000 0.000 0.440 24 A N -0.882 121.943 122.820 0.007 0.000 2.123 24 A HA 0.097 4.416 4.320 -0.001 0.000 0.214 24 A C 1.200 178.795 177.584 0.018 0.000 1.152 24 A CA 0.151 52.193 52.037 0.008 0.000 0.728 24 A CB -0.186 18.820 19.000 0.011 0.000 0.814 24 A HN 0.248 8.398 8.150 -0.000 0.000 0.464 25 M N 0.939 120.564 119.600 0.040 0.000 2.185 25 M HA 0.183 4.663 4.480 -0.001 0.000 0.357 25 M C -1.449 174.844 176.300 -0.011 0.000 1.260 25 M CA -1.735 53.601 55.300 0.059 0.000 1.124 25 M CB 0.956 33.664 32.600 0.180 0.000 1.600 25 M HN -0.008 8.282 8.290 -0.000 0.000 0.467 26 P HA -0.104 4.316 4.420 -0.000 0.000 0.226 26 P C 0.355 177.559 177.300 -0.161 0.000 1.153 26 P CA 1.267 64.317 63.100 -0.084 0.000 0.777 26 P CB 0.190 31.848 31.700 -0.070 0.000 0.794 27 E N -0.238 119.795 120.200 -0.278 0.000 2.208 27 E HA -0.016 4.333 4.350 -0.001 0.000 0.193 27 E C 0.583 176.990 176.600 -0.322 0.000 0.988 27 E CA 0.353 56.463 56.400 -0.483 0.000 0.828 27 E CB -0.496 28.447 29.700 -1.262 0.000 0.763 27 E HN 0.081 8.441 8.360 -0.000 0.000 0.478 28 V N 2.358 122.169 119.914 -0.172 0.000 2.470 28 V HA 0.020 4.139 4.120 -0.001 0.000 0.276 28 V C 0.994 177.034 176.094 -0.090 0.000 1.040 28 V CA 0.075 62.325 62.300 -0.083 0.000 1.008 28 V CB 1.222 33.048 31.823 0.004 0.000 0.990 28 V HN 0.099 8.289 8.190 -0.000 0.000 0.477 29 K N 2.936 123.276 120.400 -0.100 0.000 2.335 29 K HA 0.320 4.639 4.320 -0.001 0.000 0.195 29 K C 0.314 176.879 176.600 -0.058 0.000 1.058 29 K CA 0.470 56.707 56.287 -0.083 0.000 0.988 29 K CB 0.739 33.180 32.500 -0.099 0.000 0.880 29 K HN 0.760 9.010 8.250 -0.000 0.000 0.513 30 E N -0.516 119.654 120.200 -0.050 0.000 2.372 30 E HA 0.621 4.970 4.350 -0.001 0.000 0.279 30 E C -1.630 174.954 176.600 -0.027 0.000 0.946 30 E CA -0.769 55.611 56.400 -0.035 0.000 0.769 30 E CB 2.459 32.229 29.700 0.118 0.000 1.230 30 E HN 0.050 8.410 8.360 -0.000 0.000 0.442 31 A N 2.143 124.869 122.820 -0.157 0.000 2.488 31 A HA 0.726 5.046 4.320 -0.001 0.000 0.298 31 A C -2.016 175.438 177.584 -0.217 0.000 1.044 31 A CA -0.505 51.493 52.037 -0.065 0.000 0.693 31 A CB 0.882 19.853 19.000 -0.048 0.000 1.272 31 A HN 0.541 8.691 8.150 -0.000 0.000 0.402 32 Y N 0.609 120.943 120.300 0.058 0.000 2.457 32 Y HA 0.486 5.035 4.550 -0.001 0.000 0.343 32 Y C -0.064 175.873 175.900 0.062 0.000 0.994 32 Y CA -0.797 57.338 58.100 0.059 0.000 1.031 32 Y CB 2.416 40.916 38.460 0.067 0.000 1.246 32 Y HN 0.484 8.764 8.280 -0.000 0.000 0.449 33 V N 4.898 124.943 119.914 0.219 0.000 2.461 33 V HA 0.526 4.646 4.120 -0.001 0.000 0.275 33 V C -0.104 176.095 176.094 0.175 0.000 1.047 33 V CA -0.550 61.844 62.300 0.157 0.000 0.955 33 V CB 0.802 32.694 31.823 0.114 0.000 0.988 33 V HN 0.585 8.775 8.190 -0.000 0.000 0.471 34 V N 2.720 122.725 119.914 0.152 0.000 3.074 34 V HA 0.633 4.753 4.120 -0.001 0.000 0.314 34 V C -1.010 175.173 176.094 0.148 0.000 1.117 34 V CA -1.188 61.201 62.300 0.149 0.000 1.014 34 V CB 1.895 33.793 31.823 0.125 0.000 1.057 34 V HN 0.659 8.849 8.190 -0.000 0.000 0.438 35 Y N 1.529 121.859 120.300 0.051 0.000 2.327 35 Y HA 0.765 5.315 4.550 -0.001 0.000 0.336 35 Y C 0.499 176.420 175.900 0.035 0.000 1.035 35 Y CA 1.073 59.196 58.100 0.037 0.000 1.165 35 Y CB 0.780 39.255 38.460 0.025 0.000 1.181 35 Y HN 1.556 9.836 8.280 -0.000 0.000 0.494 36 G N 4.405 112.725 108.800 -0.800 0.000 2.236 36 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.231 36 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.231 36 G C 0.345 175.041 174.900 -0.339 0.000 1.334 36 G CA -0.080 44.670 45.100 -0.583 0.000 1.137 36 G HN 0.621 8.911 8.290 -0.000 0.000 0.482 37 E N -0.576 119.471 120.200 -0.255 0.000 2.049 37 E HA -0.104 4.246 4.350 -0.001 0.000 0.198 37 E C 0.441 176.791 176.600 -0.417 0.000 1.007 37 E CA 1.329 57.519 56.400 -0.350 0.000 0.809 37 E CB -0.144 29.312 29.700 -0.408 0.000 0.749 37 E HN 0.430 8.790 8.360 -0.000 0.000 0.450 38 Y N 1.076 121.338 120.300 -0.063 0.000 2.352 38 Y HA 0.148 4.697 4.550 -0.001 0.000 0.326 38 Y C 0.953 176.837 175.900 -0.027 0.000 1.166 38 Y CA -0.662 57.419 58.100 -0.031 0.000 1.182 38 Y CB 1.296 39.753 38.460 -0.004 0.000 1.216 38 Y HN -0.091 8.189 8.280 -0.000 0.000 0.474 39 D N 1.345 121.839 120.400 0.157 0.000 2.271 39 D HA 0.117 4.756 4.640 -0.001 0.000 0.206 39 D C -0.157 176.215 176.300 0.119 0.000 0.967 39 D CA 1.048 55.106 54.000 0.097 0.000 0.867 39 D CB 0.682 41.522 40.800 0.068 0.000 0.960 39 D HN 0.311 8.681 8.370 -0.000 0.000 0.509 40 L N 0.611 121.918 121.223 0.140 0.000 2.409 40 L HA 0.496 4.835 4.340 -0.001 0.000 0.262 40 L C -1.020 175.920 176.870 0.118 0.000 0.992 40 L CA -0.757 54.159 54.840 0.127 0.000 0.817 40 L CB 3.399 45.517 42.059 0.099 0.000 1.350 40 L HN -0.203 8.027 8.230 -0.000 0.000 0.411 41 I N 2.566 123.226 120.570 0.149 0.000 2.436 41 I HA 0.618 4.787 4.170 -0.001 0.000 0.289 41 I C -1.385 174.853 176.117 0.202 0.000 1.010 41 I CA -0.583 60.808 61.300 0.151 0.000 1.098 41 I CB 1.711 39.803 38.000 0.153 0.000 1.266 41 I HN 0.263 8.473 8.210 -0.000 0.000 0.434 42 V N 7.029 127.038 119.914 0.158 0.000 2.588 42 V HA 0.421 4.540 4.120 -0.001 0.000 0.304 42 V C -0.335 175.774 176.094 0.025 0.000 1.042 42 V CA -0.853 61.513 62.300 0.110 0.000 0.877 42 V CB 1.746 33.614 31.823 0.075 0.000 0.996 42 V HN 0.646 8.836 8.190 -0.000 0.000 0.425 43 K N 3.848 124.204 120.400 -0.074 0.000 2.211 43 K HA 0.747 5.067 4.320 -0.001 0.000 0.275 43 K C -0.762 175.677 176.600 -0.269 0.000 1.024 43 K CA -0.397 55.645 56.287 -0.409 0.000 0.887 43 K CB 1.652 33.901 32.500 -0.419 0.000 1.084 43 K HN 0.715 8.965 8.250 -0.000 0.000 0.463 44 V N 0.141 119.877 119.914 -0.297 0.000 3.074 44 V HA 0.665 4.784 4.120 -0.001 0.000 0.314 44 V C -1.163 174.792 176.094 -0.231 0.000 1.117 44 V CA -0.782 61.391 62.300 -0.211 0.000 1.014 44 V CB 1.905 33.662 31.823 -0.110 0.000 1.057 44 V HN 0.896 9.086 8.190 -0.000 0.000 0.438 45 E N 0.904 120.964 120.200 -0.233 0.000 2.343 45 E HA 0.707 5.056 4.350 -0.001 0.000 0.278 45 E C -1.121 175.351 176.600 -0.212 0.000 0.910 45 E CA -0.610 55.677 56.400 -0.188 0.000 0.757 45 E CB 2.640 32.250 29.700 -0.149 0.000 1.218 45 E HN 1.125 9.485 8.360 -0.000 0.000 0.435 46 T N -2.213 112.248 114.554 -0.154 0.000 2.841 46 T HA 0.241 4.591 4.350 -0.001 0.000 0.296 46 T C 0.275 174.925 174.700 -0.084 0.000 1.166 46 T CA -0.739 61.277 62.100 -0.139 0.000 1.007 46 T CB 1.317 70.112 68.868 -0.122 0.000 1.253 46 T HN 0.462 8.702 8.240 -0.000 0.000 0.511 47 D N 0.595 120.956 120.400 -0.066 0.000 2.162 47 D HA 0.044 4.684 4.640 -0.001 0.000 0.205 47 D C 1.071 177.353 176.300 -0.030 0.000 0.964 47 D CA 1.100 55.074 54.000 -0.044 0.000 0.847 47 D CB -0.449 40.328 40.800 -0.038 0.000 0.988 47 D HN 0.811 9.181 8.370 -0.000 0.000 0.480 48 T N -2.677 111.862 114.554 -0.025 0.000 2.907 48 T HA 0.392 4.742 4.350 -0.001 0.000 0.290 48 T C 0.739 175.435 174.700 -0.006 0.000 1.066 48 T CA -0.908 61.185 62.100 -0.012 0.000 1.012 48 T CB 2.127 70.991 68.868 -0.006 0.000 1.184 48 T HN -0.067 8.173 8.240 -0.000 0.000 0.522 49 L N 0.735 121.959 121.223 0.002 0.000 2.141 49 L HA 0.173 4.512 4.340 -0.001 0.000 0.209 49 L C 2.317 179.197 176.870 0.018 0.000 1.094 49 L CA 1.657 56.503 54.840 0.010 0.000 0.763 49 L CB -0.873 41.193 42.059 0.011 0.000 0.908 49 L HN 0.608 8.838 8.230 -0.000 0.000 0.437 50 K N -0.028 120.380 120.400 0.014 0.000 2.063 50 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 50 K C 1.804 178.422 176.600 0.029 0.000 1.048 50 K CA 1.610 57.908 56.287 0.019 0.000 0.928 50 K CB -0.558 31.950 32.500 0.013 0.000 0.713 50 K HN 0.441 8.691 8.250 -0.000 0.000 0.442 51 D N 0.876 121.290 120.400 0.023 0.000 2.144 51 D HA -0.137 4.503 4.640 -0.001 0.000 0.200 51 D C 1.971 178.316 176.300 0.074 0.000 0.978 51 D CA 0.554 54.575 54.000 0.034 0.000 0.833 51 D CB -0.134 40.665 40.800 -0.002 0.000 0.961 51 D HN 0.020 8.390 8.370 -0.000 0.000 0.470 52 L N 1.414 122.672 121.223 0.058 0.000 2.017 52 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 52 L C 1.505 178.456 176.870 0.134 0.000 1.073 52 L CA 1.797 56.700 54.840 0.106 0.000 0.745 52 L CB -0.479 41.615 42.059 0.058 0.000 0.894 52 L HN -0.154 8.076 8.230 -0.000 0.000 0.432 53 D N -0.747 119.699 120.400 0.077 0.000 2.116 53 D HA -0.286 4.353 4.640 -0.001 0.000 0.193 53 D C 2.059 178.394 176.300 0.059 0.000 0.998 53 D CA 1.720 55.753 54.000 0.056 0.000 0.836 53 D CB -0.144 40.677 40.800 0.035 0.000 0.951 53 D HN 0.533 8.903 8.370 -0.000 0.000 0.449 54 Q N -0.644 119.199 119.800 0.072 0.000 2.050 54 Q HA -0.168 4.172 4.340 -0.001 0.000 0.202 54 Q C 2.124 178.178 176.000 0.089 0.000 0.980 54 Q CA 1.064 56.907 55.803 0.066 0.000 0.840 54 Q CB -0.267 28.511 28.738 0.068 0.000 0.898 54 Q HN 0.229 8.499 8.270 -0.000 0.000 0.424 55 F N 0.482 120.426 119.950 -0.011 0.000 2.126 55 F HA -0.188 4.340 4.527 0.000 0.000 0.299 55 F C 1.640 177.433 175.800 -0.012 0.000 1.096 55 F CA 1.505 59.497 58.000 -0.013 0.000 1.255 55 F CB -0.112 38.877 39.000 -0.019 0.000 0.997 55 F HN 0.091 8.391 8.300 -0.000 0.000 0.479 56 I N -0.312 120.197 120.570 -0.102 0.000 2.333 56 I HA -0.221 3.949 4.170 -0.001 0.000 0.246 56 I C 2.391 178.412 176.117 -0.161 0.000 1.106 56 I CA 1.583 62.763 61.300 -0.201 0.000 1.411 56 I CB -0.750 37.236 38.000 -0.024 0.000 1.082 56 I HN 0.265 8.476 8.210 -0.000 0.000 0.420 57 T N -2.262 112.243 114.554 -0.081 0.000 2.942 57 T HA -0.003 4.347 4.350 -0.001 0.000 0.265 57 T C 1.638 176.293 174.700 -0.074 0.000 1.062 57 T CA 0.753 62.816 62.100 -0.061 0.000 1.139 57 T CB -0.039 68.814 68.868 -0.025 0.000 0.883 57 T HN 0.153 8.393 8.240 -0.000 0.000 0.468 58 E N 1.064 121.214 120.200 -0.083 0.000 2.307 58 E HA 0.225 4.575 4.350 -0.001 0.000 0.195 58 E C 1.868 178.402 176.600 -0.111 0.000 0.975 58 E CA 0.592 56.949 56.400 -0.071 0.000 0.878 58 E CB 0.228 29.911 29.700 -0.029 0.000 0.845 58 E HN 0.580 8.940 8.360 -0.000 0.000 0.488 59 K N -0.011 120.259 120.400 -0.217 0.000 2.274 59 K HA 0.173 4.492 4.320 -0.001 0.000 0.219 59 K C 2.055 178.473 176.600 -0.303 0.000 1.058 59 K CA -0.164 55.964 56.287 -0.265 0.000 0.920 59 K CB 0.189 32.467 32.500 -0.370 0.000 1.124 59 K HN -0.112 8.138 8.250 -0.000 0.000 0.464 60 I N 2.289 122.567 120.570 -0.488 0.000 2.069 60 I HA -0.294 3.875 4.170 -0.001 0.000 0.237 60 I C 2.127 178.138 176.117 -0.177 0.000 1.053 60 I CA 1.693 62.792 61.300 -0.335 0.000 1.311 60 I CB -1.130 36.653 38.000 -0.360 0.000 1.030 60 I HN 0.229 8.439 8.210 -0.000 0.000 0.398 61 R N 0.652 121.061 120.500 -0.152 0.000 2.241 61 R HA -0.125 4.215 4.340 -0.001 0.000 0.224 61 R C 1.731 177.989 176.300 -0.069 0.000 1.101 61 R CA 0.651 56.699 56.100 -0.087 0.000 0.995 61 R CB -0.155 30.104 30.300 -0.068 0.000 0.870 61 R HN 0.407 8.677 8.270 -0.000 0.000 0.463 62 K N 0.168 120.519 120.400 -0.082 0.000 2.426 62 K HA 0.147 4.466 4.320 -0.001 0.000 0.193 62 K C 0.819 177.389 176.600 -0.050 0.000 1.028 62 K CA 0.226 56.478 56.287 -0.058 0.000 1.047 62 K CB 0.184 32.650 32.500 -0.058 0.000 0.821 62 K HN 0.184 8.434 8.250 -0.000 0.000 0.513 63 M N 3.366 122.930 119.600 -0.060 0.000 2.268 63 M HA 0.016 4.495 4.480 -0.001 0.000 0.349 63 M C -1.202 175.081 176.300 -0.029 0.000 1.485 63 M CA -1.132 54.142 55.300 -0.043 0.000 1.094 63 M CB 0.625 33.196 32.600 -0.048 0.000 1.843 63 M HN -0.187 8.103 8.290 -0.000 0.000 0.460 64 P HA -0.178 4.242 4.420 -0.000 0.000 0.219 64 P C 0.204 177.499 177.300 -0.009 0.000 1.146 64 P CA 1.539 64.631 63.100 -0.013 0.000 0.808 64 P CB 0.112 31.805 31.700 -0.011 0.000 0.779 65 E N -0.517 119.678 120.200 -0.007 0.000 2.435 65 E HA 0.098 4.448 4.350 -0.001 0.000 0.195 65 E C 0.909 177.511 176.600 0.002 0.000 1.029 65 E CA 0.100 56.500 56.400 -0.001 0.000 0.865 65 E CB -0.374 29.327 29.700 0.002 0.000 0.833 65 E HN 0.332 8.692 8.360 -0.000 0.000 0.510 66 I N 2.000 122.568 120.570 -0.003 0.000 2.352 66 I HA 0.013 4.183 4.170 -0.001 0.000 0.290 66 I C 1.060 177.180 176.117 0.004 0.000 1.036 66 I CA 0.122 61.423 61.300 0.002 0.000 1.336 66 I CB 1.169 39.163 38.000 -0.010 0.000 1.407 66 I HN 0.068 8.278 8.210 -0.000 0.000 0.497 67 Q N 5.093 124.902 119.800 0.015 0.000 2.304 67 Q HA 0.284 4.623 4.340 -0.001 0.000 0.204 67 Q C -0.074 175.939 176.000 0.023 0.000 0.936 67 Q CA 0.805 56.616 55.803 0.013 0.000 0.878 67 Q CB 0.630 29.375 28.738 0.011 0.000 0.983 67 Q HN 0.607 8.877 8.270 -0.000 0.000 0.516 68 M N 0.186 119.813 119.600 0.045 0.000 2.531 68 M HA 0.372 4.852 4.480 -0.001 0.000 0.286 68 M C -1.216 175.136 176.300 0.087 0.000 1.232 68 M CA -0.609 54.730 55.300 0.066 0.000 0.877 68 M CB 2.902 35.556 32.600 0.090 0.000 1.726 68 M HN -0.032 8.258 8.290 -0.000 0.000 0.463 69 T N -1.909 112.687 114.554 0.070 0.000 2.933 69 T HA 0.639 4.989 4.350 -0.001 0.000 0.305 69 T C -1.080 173.638 174.700 0.031 0.000 1.092 69 T CA -0.827 61.298 62.100 0.042 0.000 1.008 69 T CB 1.877 70.749 68.868 0.006 0.000 1.102 69 T HN 0.567 8.807 8.240 -0.000 0.000 0.469 70 S N 1.617 117.300 115.700 -0.029 0.000 2.746 70 S HA 0.531 5.001 4.470 -0.001 0.000 0.273 70 S C -0.542 174.023 174.600 -0.058 0.000 1.172 70 S CA -0.510 57.666 58.200 -0.040 0.000 1.116 70 S CB 0.459 63.617 63.200 -0.070 0.000 1.057 70 S HN 0.863 9.173 8.310 -0.000 0.000 0.483 71 T N 6.000 120.549 114.554 -0.008 0.000 2.817 71 T HA 0.433 4.783 4.350 -0.001 0.000 0.293 71 T C -0.086 174.634 174.700 0.033 0.000 0.964 71 T CA -0.187 61.925 62.100 0.019 0.000 1.085 71 T CB 0.635 69.522 68.868 0.032 0.000 0.921 71 T HN 0.603 8.843 8.240 -0.000 0.000 0.502 72 M N 4.159 123.800 119.600 0.068 0.000 2.043 72 M HA 0.425 4.905 4.480 -0.001 0.000 0.322 72 M C -0.464 175.910 176.300 0.122 0.000 0.962 72 M CA -0.479 54.869 55.300 0.081 0.000 0.927 72 M CB 0.909 33.553 32.600 0.073 0.000 1.466 72 M HN 0.427 8.717 8.290 -0.000 0.000 0.412 73 I N 2.408 123.026 120.570 0.081 0.000 2.575 73 I HA 0.336 4.505 4.170 -0.001 0.000 0.285 73 I C 0.695 176.867 176.117 0.091 0.000 1.085 73 I CA -0.241 61.104 61.300 0.076 0.000 1.403 73 I CB 1.126 39.153 38.000 0.046 0.000 1.409 73 I HN 0.702 8.912 8.210 -0.000 0.000 0.557 74 A N 6.440 129.323 122.820 0.104 0.000 2.293 74 A HA 0.637 4.956 4.320 -0.001 0.000 0.302 74 A C -0.296 177.325 177.584 0.061 0.000 1.119 74 A CA -0.430 51.672 52.037 0.108 0.000 0.823 74 A CB 0.570 19.666 19.000 0.161 0.000 1.097 74 A HN 0.523 8.673 8.150 -0.000 0.000 0.491 75 I N 0.000 120.600 120.570 0.050 0.000 2.984 75 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 75 I CA 0.000 61.320 61.300 0.033 0.000 1.566 75 I CB 0.000 38.015 38.000 0.024 0.000 1.214 75 I HN 0.000 8.210 8.210 -0.000 0.000 0.494