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 2o9l_1_A DATA FIRST_RESID 1 DATA SEQUENCE HMLTQGELMK LIKEIVENED KRKPYSDQEI ANILKEKGFK VARRTVAKYR DATA SEQUENCE EMLGIPSSRE RRI 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 H HA 0.000 4.549 4.556 -0.012 0.000 0.296 1 H C 0.000 175.330 175.328 0.003 0.000 0.993 1 H CA 0.000 56.046 56.048 -0.003 0.000 1.023 1 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 2 M N -0.881 118.809 119.600 0.149 0.000 2.393 2 M HA -0.391 4.088 4.480 -0.003 0.000 0.201 2 M C -0.936 175.410 176.300 0.076 0.000 0.403 2 M CA 0.466 55.795 55.300 0.049 0.000 0.471 2 M CB -1.450 31.142 32.600 -0.014 0.000 1.669 2 M HN 0.075 8.416 8.290 0.086 0.000 0.864 3 L N -3.329 117.941 121.223 0.078 0.000 2.468 3 L HA -0.058 4.341 4.340 0.099 0.000 0.253 3 L C 1.216 178.127 176.870 0.069 0.000 1.237 3 L CA -0.231 54.660 54.840 0.084 0.000 0.823 3 L CB 0.636 42.745 42.059 0.082 0.000 1.124 3 L HN -0.512 7.735 8.230 0.072 0.026 0.504 4 T N -0.977 113.624 114.554 0.079 0.000 2.773 4 T HA 0.002 4.386 4.350 0.058 0.000 0.337 4 T C 0.974 175.719 174.700 0.074 0.000 1.086 4 T CA -0.294 61.847 62.100 0.069 0.000 0.998 4 T CB 0.760 69.670 68.868 0.070 0.000 1.281 4 T HN 0.051 8.351 8.240 0.099 0.000 0.525 5 Q N -0.884 118.955 119.800 0.065 0.000 2.268 5 Q HA -0.296 4.086 4.340 0.069 0.000 0.210 5 Q C 1.053 177.111 176.000 0.096 0.000 0.988 5 Q CA 1.624 57.467 55.803 0.068 0.000 0.883 5 Q CB -0.518 28.247 28.738 0.044 0.000 0.911 5 Q HN 0.106 8.409 8.270 0.055 0.000 0.430 6 G N 0.238 109.095 108.800 0.096 0.000 5.515 6 G HA2 0.023 4.117 3.960 0.224 0.000 0.198 6 G HA3 0.023 4.042 3.960 0.099 0.000 0.198 6 G C -1.166 173.763 174.900 0.048 0.000 0.858 6 G CA -0.259 44.913 45.100 0.120 0.000 0.634 6 G HN -0.311 nan 8.290 nan 0.000 0.290 7 E N 0.207 120.433 120.200 0.043 0.000 2.401 7 E HA -0.190 4.189 4.350 0.048 0.000 0.199 7 E C 0.024 176.441 176.600 -0.305 0.000 1.023 7 E CA 1.977 58.397 56.400 0.032 0.000 0.859 7 E CB 0.287 30.128 29.700 0.235 0.000 0.780 7 E HN 0.034 8.437 8.360 0.071 0.000 0.523 8 L N -10.580 110.476 121.223 -0.278 0.000 2.672 8 L HA 0.230 4.134 4.340 -0.727 0.000 0.236 8 L C 0.610 177.372 176.870 -0.180 0.000 1.092 8 L CA 0.603 55.193 54.840 -0.416 0.000 0.887 8 L CB 0.700 42.530 42.059 -0.383 0.000 1.168 8 L HN -0.541 7.558 8.230 -0.123 0.058 0.502 9 M N 2.399 122.025 119.600 0.043 0.000 2.074 9 M HA -0.318 4.353 4.480 0.318 0.000 0.259 9 M C 1.310 177.618 176.300 0.014 0.000 1.079 9 M CA 3.879 59.287 55.300 0.180 0.000 1.119 9 M CB 0.485 33.214 32.600 0.215 0.000 1.297 9 M HN -0.441 7.719 8.290 0.026 0.146 0.416 10 K N -3.345 117.042 120.400 -0.022 0.000 2.632 10 K HA -0.112 4.192 4.320 -0.026 0.000 0.196 10 K C -0.568 175.988 176.600 -0.073 0.000 1.023 10 K CA 1.292 57.558 56.287 -0.036 0.000 1.098 10 K CB -1.051 31.439 32.500 -0.016 0.000 0.862 10 K HN -0.279 7.968 8.250 -0.006 0.000 0.504 11 L N -3.862 117.282 121.223 -0.132 0.000 2.758 11 L HA 0.205 4.466 4.340 -0.132 0.000 0.234 11 L C 1.254 178.023 176.870 -0.169 0.000 1.049 11 L CA 0.548 55.273 54.840 -0.192 0.000 0.908 11 L CB 2.362 44.168 42.059 -0.422 0.000 1.362 11 L HN -0.405 7.594 8.230 -0.124 0.156 0.499 12 I N -2.605 117.876 120.570 -0.150 0.000 2.286 12 I HA -0.459 3.613 4.170 -0.164 0.000 0.248 12 I C 1.092 177.161 176.117 -0.081 0.000 1.115 12 I CA 4.189 65.416 61.300 -0.121 0.000 1.392 12 I CB -0.491 37.467 38.000 -0.070 0.000 1.065 12 I HN -0.678 7.453 8.210 -0.132 0.000 0.418 13 K N -4.583 115.786 120.400 -0.052 0.000 2.379 13 K HA 0.007 4.317 4.320 -0.018 0.000 0.194 13 K C 1.562 178.147 176.600 -0.025 0.000 1.031 13 K CA 0.947 57.217 56.287 -0.027 0.000 1.037 13 K CB -0.846 31.645 32.500 -0.015 0.000 0.824 13 K HN -0.254 7.936 8.250 -0.055 0.027 0.516 14 E N -0.523 119.653 120.200 -0.040 0.000 2.400 14 E HA 0.007 4.348 4.350 -0.015 0.000 0.195 14 E C 0.835 177.419 176.600 -0.027 0.000 1.012 14 E CA 1.464 57.847 56.400 -0.028 0.000 0.875 14 E CB 0.123 29.804 29.700 -0.032 0.000 0.859 14 E HN -0.642 7.490 8.360 -0.060 0.192 0.498 15 I N -6.887 113.652 120.570 -0.051 0.000 2.947 15 I HA 0.058 4.217 4.170 -0.020 0.000 0.263 15 I C 1.284 177.382 176.117 -0.031 0.000 1.130 15 I CA 1.842 63.110 61.300 -0.054 0.000 1.448 15 I CB 0.675 38.610 38.000 -0.108 0.000 1.222 15 I HN -0.674 7.491 8.210 -0.075 0.000 0.453 16 V N 0.897 120.780 119.914 -0.051 0.000 2.407 16 V HA -0.405 3.797 4.120 0.136 0.000 0.248 16 V C 1.950 178.101 176.094 0.095 0.000 1.055 16 V CA 4.340 66.672 62.300 0.054 0.000 1.049 16 V CB -0.428 31.425 31.823 0.050 0.000 0.662 16 V HN -0.566 7.569 8.190 -0.092 0.000 0.455 17 E N -1.522 118.705 120.200 0.045 0.000 2.494 17 E HA -0.096 4.285 4.350 0.052 0.000 0.193 17 E C 0.761 177.385 176.600 0.040 0.000 1.074 17 E CA 1.461 57.886 56.400 0.041 0.000 0.867 17 E CB -0.697 29.017 29.700 0.023 0.000 0.924 17 E HN -0.594 7.755 8.360 0.018 0.021 0.502 18 N N -1.622 117.106 118.700 0.047 0.000 2.273 18 N HA 0.049 4.809 4.740 0.034 0.000 0.192 18 N C 0.329 175.876 175.510 0.062 0.000 1.132 18 N CA 1.472 54.548 53.050 0.043 0.000 0.887 18 N CB 1.089 39.594 38.487 0.029 0.000 1.048 18 N HN -0.068 8.130 8.380 0.053 0.213 0.490 19 E N 0.215 120.476 120.200 0.102 0.000 2.066 19 E HA 0.053 4.462 4.350 0.098 0.000 0.207 19 E C -0.096 176.553 176.600 0.083 0.000 0.937 19 E CA 0.988 57.465 56.400 0.128 0.000 0.906 19 E CB 0.712 30.577 29.700 0.275 0.000 0.986 19 E HN -0.516 7.918 8.360 0.122 0.000 0.490 20 D N 0.169 120.616 120.400 0.078 0.000 2.363 20 D HA 0.285 4.935 4.640 0.017 0.000 0.258 20 D C -0.114 176.196 176.300 0.017 0.000 1.259 20 D CA -0.208 53.802 54.000 0.016 0.000 0.921 20 D CB 1.080 41.856 40.800 -0.040 0.000 1.201 20 D HN 0.225 8.679 8.370 0.141 0.000 0.524 21 K N 1.525 121.943 120.400 0.030 0.000 2.360 21 K HA -0.349 3.995 4.320 0.041 0.000 0.201 21 K C 0.670 177.275 176.600 0.008 0.000 1.046 21 K CA 2.571 58.874 56.287 0.027 0.000 0.940 21 K CB 0.107 32.623 32.500 0.026 0.000 0.748 21 K HN 0.361 8.631 8.250 0.033 0.000 0.465 22 R N -5.976 114.522 120.500 -0.004 0.000 2.297 22 R HA -0.028 4.307 4.340 -0.008 0.000 0.197 22 R C -0.142 176.141 176.300 -0.028 0.000 0.943 22 R CA -0.615 55.478 56.100 -0.012 0.000 1.038 22 R CB -0.439 29.855 30.300 -0.011 0.000 0.957 22 R HN 0.042 8.254 8.270 -0.002 0.056 0.484 23 K N -0.849 119.523 120.400 -0.047 0.000 3.050 23 K HA 0.374 4.653 4.320 -0.069 0.000 0.185 23 K C -2.681 173.838 176.600 -0.135 0.000 1.147 23 K CA -1.817 54.418 56.287 -0.086 0.000 0.916 23 K CB 0.866 33.304 32.500 -0.103 0.000 1.119 23 K HN -0.447 7.579 8.250 -0.037 0.202 0.605 24 P HA 0.001 4.428 4.420 0.011 0.000 0.272 24 P C -0.833 176.410 177.300 -0.095 0.000 1.240 24 P CA -0.638 62.443 63.100 -0.031 0.000 0.791 24 P CB 0.580 32.300 31.700 0.034 0.000 0.978 25 Y N 0.423 120.725 120.300 0.004 0.000 2.262 25 Y HA -0.031 4.522 4.550 0.005 0.000 0.368 25 Y C -0.344 175.558 175.900 0.004 0.000 1.352 25 Y CA -0.019 58.083 58.100 0.004 0.000 1.760 25 Y CB 0.670 39.132 38.460 0.004 0.000 1.627 25 Y HN -0.428 8.078 8.280 0.376 0.000 0.606 26 S N -3.677 112.137 115.700 0.192 0.000 2.667 26 S HA 0.423 4.945 4.470 0.087 0.000 0.292 26 S C -0.283 174.368 174.600 0.085 0.000 1.126 26 S CA -2.280 55.982 58.200 0.103 0.000 0.881 26 S CB 3.509 66.749 63.200 0.068 0.000 1.132 26 S HN -0.392 8.071 8.310 0.255 0.000 0.492 27 D N 0.378 120.811 120.400 0.054 0.000 2.182 27 D HA -0.350 4.307 4.640 0.030 0.000 0.201 27 D C 1.664 177.983 176.300 0.031 0.000 0.986 27 D CA 3.407 57.429 54.000 0.036 0.000 0.847 27 D CB -0.709 40.110 40.800 0.032 0.000 0.942 27 D HN 0.626 9.026 8.370 0.050 0.000 0.467 28 Q N 0.063 119.886 119.800 0.039 0.000 2.016 28 Q HA -0.262 4.094 4.340 0.027 0.000 0.200 28 Q C 2.015 178.045 176.000 0.050 0.000 0.978 28 Q CA 2.649 58.474 55.803 0.037 0.000 0.833 28 Q CB -0.324 28.436 28.738 0.036 0.000 0.895 28 Q HN -0.339 7.941 8.270 0.044 0.016 0.427 29 E N -0.624 119.628 120.200 0.086 0.000 2.051 29 E HA -0.308 4.109 4.350 0.111 0.000 0.192 29 E C 2.577 179.228 176.600 0.085 0.000 0.991 29 E CA 2.728 59.210 56.400 0.136 0.000 0.799 29 E CB -0.229 29.619 29.700 0.246 0.000 0.748 29 E HN -0.723 7.691 8.360 0.091 0.000 0.449 30 I N -4.951 115.634 120.570 0.026 0.000 2.264 30 I HA -0.392 3.652 4.170 -0.209 0.000 0.248 30 I C 1.442 177.524 176.117 -0.058 0.000 1.111 30 I CA 3.671 64.913 61.300 -0.097 0.000 1.382 30 I CB -0.677 37.255 38.000 -0.115 0.000 1.060 30 I HN 0.354 8.607 8.210 0.072 0.000 0.418 31 A N -0.649 122.159 122.820 -0.020 0.000 1.972 31 A HA -0.369 3.934 4.320 -0.028 0.000 0.219 31 A C 1.146 178.733 177.584 0.005 0.000 1.169 31 A CA 2.738 54.768 52.037 -0.013 0.000 0.635 31 A CB -0.633 18.364 19.000 -0.005 0.000 0.810 31 A HN -0.568 7.479 8.150 -0.001 0.103 0.446 32 N N -1.977 116.732 118.700 0.015 0.000 2.080 32 N HA -0.208 4.543 4.740 0.019 0.000 0.189 32 N C 2.674 178.199 175.510 0.024 0.000 1.036 32 N CA 2.825 55.889 53.050 0.023 0.000 0.846 32 N CB 0.239 38.748 38.487 0.037 0.000 1.015 32 N HN -0.624 7.654 8.380 0.019 0.114 0.423 33 I N 0.595 121.174 120.570 0.016 0.000 2.361 33 I HA -0.356 4.002 4.170 0.028 -0.171 0.251 33 I C 2.290 178.438 176.117 0.052 0.000 1.133 33 I CA 3.813 65.123 61.300 0.016 0.000 1.413 33 I CB -0.162 37.819 38.000 -0.030 0.000 1.073 33 I HN -0.314 7.900 8.210 0.008 0.000 0.424 34 L N -1.256 120.012 121.223 0.076 0.000 2.265 34 L HA -0.313 4.281 4.340 0.423 0.000 0.215 34 L C 0.844 177.833 176.870 0.198 0.000 1.117 34 L CA 2.606 57.590 54.840 0.240 0.000 0.782 34 L CB -1.340 40.802 42.059 0.138 0.000 0.914 34 L HN -0.342 7.877 8.230 0.024 0.025 0.441 35 K N -1.596 118.848 120.400 0.072 0.000 2.418 35 K HA -0.213 4.183 4.320 -0.000 -0.076 0.195 35 K C 1.556 178.143 176.600 -0.021 0.000 1.035 35 K CA 2.652 58.946 56.287 0.011 0.000 1.003 35 K CB -0.310 32.190 32.500 -0.000 0.000 0.793 35 K HN -0.106 7.993 8.250 0.056 0.185 0.494 36 E N -1.365 118.832 120.200 -0.006 0.000 2.442 36 E HA -0.135 4.197 4.350 -0.030 0.000 0.195 36 E C 0.862 177.430 176.600 -0.054 0.000 1.030 36 E CA 1.704 58.091 56.400 -0.022 0.000 0.869 36 E CB 0.159 29.860 29.700 0.000 0.000 0.857 36 E HN -0.175 8.019 8.360 0.026 0.183 0.505 37 K N -3.080 117.264 120.400 -0.092 0.000 2.511 37 K HA 0.194 4.433 4.320 -0.134 0.000 0.206 37 K C 1.373 177.726 176.600 -0.411 0.000 1.333 37 K CA 0.469 56.652 56.287 -0.173 0.000 0.957 37 K CB 1.051 33.509 32.500 -0.070 0.000 1.172 37 K HN -0.130 8.037 8.250 -0.057 0.049 0.547 38 G N -0.245 108.178 108.800 -0.628 0.000 4.470 38 G HA2 0.015 3.755 3.960 -0.368 0.000 0.220 38 G HA3 0.015 3.548 3.960 -0.713 0.000 0.220 38 G C -1.126 173.387 174.900 -0.645 0.000 0.780 38 G CA -0.034 44.678 45.100 -0.646 0.000 0.977 38 G HN -0.389 nan 8.290 nan 0.000 0.749 39 F N -0.254 119.666 119.950 -0.049 0.000 2.437 39 F HA 0.061 4.562 4.527 -0.043 0.000 0.288 39 F C -0.462 175.299 175.800 -0.065 0.000 1.085 39 F CA -0.290 57.678 58.000 -0.053 0.000 1.430 39 F CB 1.592 40.556 39.000 -0.060 0.000 1.120 39 F HN -0.391 7.690 8.300 -0.364 0.000 0.556 40 K N -2.585 117.858 120.400 0.072 0.000 3.356 40 K HA -0.491 3.835 4.320 0.011 0.000 0.270 40 K C -1.111 175.493 176.600 0.006 0.000 0.901 40 K CA 0.480 56.766 56.287 -0.002 0.000 0.688 40 K CB -2.508 29.942 32.500 -0.083 0.000 1.460 40 K HN -0.421 7.871 8.250 0.070 0.000 0.458 41 V N -1.484 118.454 119.914 0.041 0.000 2.509 41 V HA -0.039 4.089 4.120 0.013 0.000 0.284 41 V C -1.187 174.902 176.094 -0.009 0.000 1.047 41 V CA -1.257 61.045 62.300 0.004 0.000 0.952 41 V CB 1.565 33.359 31.823 -0.047 0.000 0.988 41 V HN -0.536 7.686 8.190 0.084 0.019 0.469 42 A N 7.095 129.909 122.820 -0.010 0.000 2.272 42 A HA 0.129 4.448 4.320 -0.001 0.000 0.275 42 A C 0.520 178.096 177.584 -0.014 0.000 1.096 42 A CA -1.007 51.027 52.037 -0.005 0.000 0.822 42 A CB 1.636 20.641 19.000 0.007 0.000 1.088 42 A HN 0.344 8.489 8.150 -0.008 0.000 0.495 43 R N 0.346 120.845 120.500 -0.002 0.000 2.152 43 R HA -0.285 4.168 4.340 -0.001 -0.114 0.232 43 R C 2.033 178.338 176.300 0.007 0.000 1.117 43 R CA 2.852 58.954 56.100 0.003 0.000 0.981 43 R CB -0.369 29.938 30.300 0.012 0.000 0.870 43 R HN 0.460 8.732 8.270 0.004 0.000 0.451 44 R N -4.102 116.403 120.500 0.008 0.000 2.115 44 R HA -0.177 4.176 4.340 0.022 0.000 0.230 44 R C 2.014 178.327 176.300 0.022 0.000 1.111 44 R CA 3.102 59.212 56.100 0.017 0.000 0.976 44 R CB -0.680 29.630 30.300 0.017 0.000 0.870 44 R HN 0.316 8.529 8.270 0.005 0.059 0.445 45 T N 1.831 116.382 114.554 -0.006 0.000 2.852 45 T HA -0.147 4.219 4.350 0.026 0.000 0.256 45 T C 1.659 176.337 174.700 -0.037 0.000 1.038 45 T CA 4.136 66.215 62.100 -0.036 0.000 1.141 45 T CB -0.050 68.739 68.868 -0.133 0.000 0.869 45 T HN -0.659 7.568 8.240 -0.021 0.000 0.439 46 V N 1.249 121.124 119.914 -0.064 0.000 2.626 46 V HA -0.344 3.713 4.120 -0.105 0.000 0.252 46 V C 0.850 176.978 176.094 0.057 0.000 1.067 46 V CA 2.412 64.687 62.300 -0.041 0.000 1.081 46 V CB -0.622 31.165 31.823 -0.061 0.000 0.686 46 V HN -0.547 7.604 8.190 -0.065 0.000 0.468 47 A N -0.637 122.216 122.820 0.054 0.000 1.877 47 A HA -0.320 4.031 4.320 0.052 0.000 0.216 47 A C 1.801 179.440 177.584 0.091 0.000 1.186 47 A CA 3.438 55.512 52.037 0.062 0.000 0.620 47 A CB -0.620 18.407 19.000 0.044 0.000 0.822 47 A HN -0.358 7.787 8.150 0.034 0.026 0.443 48 K N -3.081 117.397 120.400 0.130 0.000 2.362 48 K HA -0.212 4.157 4.320 0.081 0.000 0.200 48 K C 2.360 179.069 176.600 0.181 0.000 1.046 48 K CA 2.461 58.837 56.287 0.148 0.000 0.952 48 K CB -0.183 32.418 32.500 0.168 0.000 0.753 48 K HN -0.491 7.749 8.250 0.122 0.083 0.466 49 Y N -1.040 119.249 120.300 -0.017 0.000 2.230 49 Y HA -0.122 4.415 4.550 -0.023 0.000 0.294 49 Y C 1.263 177.147 175.900 -0.027 0.000 1.120 49 Y CA 2.633 60.718 58.100 -0.026 0.000 1.129 49 Y CB 0.025 38.462 38.460 -0.038 0.000 1.040 49 Y HN -0.480 7.869 8.280 0.372 0.155 0.519 50 R N -1.219 119.354 120.500 0.122 0.000 2.200 50 R HA -0.442 3.920 4.340 0.036 0.000 0.234 50 R C 1.409 177.721 176.300 0.019 0.000 1.127 50 R CA 3.485 59.615 56.100 0.050 0.000 0.989 50 R CB -1.261 29.065 30.300 0.043 0.000 0.869 50 R HN 0.166 8.527 8.270 0.151 0.000 0.459 51 E N -0.397 119.814 120.200 0.018 0.000 2.072 51 E HA -0.269 4.081 4.350 -0.001 0.000 0.191 51 E C 1.353 177.931 176.600 -0.037 0.000 0.985 51 E CA 2.405 58.802 56.400 -0.004 0.000 0.801 51 E CB 0.083 29.785 29.700 0.004 0.000 0.750 51 E HN -0.471 7.865 8.360 0.044 0.050 0.452 52 M N -2.794 116.758 119.600 -0.080 0.000 2.334 52 M HA -0.160 4.265 4.480 -0.092 0.000 0.266 52 M C 1.583 177.817 176.300 -0.111 0.000 1.082 52 M CA 2.139 57.364 55.300 -0.124 0.000 1.141 52 M CB 0.264 32.728 32.600 -0.227 0.000 1.380 52 M HN -0.608 7.522 8.290 -0.081 0.111 0.440 53 L N 0.304 121.469 121.223 -0.096 0.000 1.973 53 L HA -0.247 4.047 4.340 -0.076 0.000 0.208 53 L C 2.541 179.386 176.870 -0.040 0.000 1.073 53 L CA 1.963 56.764 54.840 -0.065 0.000 0.746 53 L CB -0.123 41.912 42.059 -0.040 0.000 0.891 53 L HN -0.116 8.058 8.230 -0.092 0.000 0.433 54 G N -3.890 104.894 108.800 -0.026 0.000 4.611 54 G HA2 -0.051 3.897 3.960 -0.021 0.000 0.220 54 G HA3 -0.051 3.900 3.960 -0.016 0.000 0.220 54 G C -1.060 173.836 174.900 -0.007 0.000 0.717 54 G CA -0.446 44.644 45.100 -0.018 0.000 0.953 54 G HN -0.414 nan 8.290 nan 0.000 0.728 55 I N 2.986 123.555 120.570 -0.002 0.000 2.342 55 I HA 0.372 4.546 4.170 0.007 0.000 0.291 55 I C -1.280 174.842 176.117 0.008 0.000 1.010 55 I CA -2.213 59.091 61.300 0.007 0.000 1.308 55 I CB 1.508 39.517 38.000 0.014 0.000 1.400 55 I HN -0.161 8.047 8.210 -0.003 0.000 0.488 56 P HA -0.079 4.345 4.420 0.006 0.000 0.214 56 P C -0.732 176.576 177.300 0.013 0.000 1.162 56 P CA 2.290 65.395 63.100 0.008 0.000 0.874 56 P CB 0.247 31.951 31.700 0.006 0.000 0.784 57 S N -7.725 107.985 115.700 0.017 0.000 2.475 57 S HA -0.019 4.466 4.470 0.025 0.000 0.270 57 S C -0.790 173.828 174.600 0.029 0.000 1.026 57 S CA -0.233 57.980 58.200 0.023 0.000 1.437 57 S CB 1.216 64.428 63.200 0.019 0.000 1.215 57 S HN -0.600 7.720 8.310 0.016 0.000 0.648 58 S N -0.074 115.641 115.700 0.026 0.000 2.580 58 S HA -0.406 4.079 4.470 0.024 0.000 0.251 58 S C 0.445 175.059 174.600 0.023 0.000 1.281 58 S CA 2.943 61.161 58.200 0.029 0.000 1.558 58 S CB -0.641 62.587 63.200 0.046 0.000 1.996 58 S HN 0.308 8.630 8.310 0.021 0.000 0.656 59 R N 1.032 121.544 120.500 0.020 0.000 2.075 59 R HA -0.341 4.003 4.340 0.008 0.000 0.232 59 R C 1.113 177.418 176.300 0.008 0.000 1.126 59 R CA 3.275 59.382 56.100 0.012 0.000 0.963 59 R CB 0.106 30.412 30.300 0.011 0.000 0.858 59 R HN -0.582 7.586 8.270 0.022 0.115 0.435 60 E N -1.667 118.538 120.200 0.009 0.000 2.216 60 E HA -0.162 4.191 4.350 0.005 0.000 0.192 60 E C 1.876 178.480 176.600 0.006 0.000 0.988 60 E CA 2.337 58.741 56.400 0.007 0.000 0.834 60 E CB -1.056 28.648 29.700 0.007 0.000 0.772 60 E HN -0.362 8.005 8.360 0.012 0.000 0.479 61 R N -1.788 118.718 120.500 0.009 0.000 2.073 61 R HA -0.134 4.210 4.340 0.007 0.000 0.229 61 R C 1.731 178.035 176.300 0.007 0.000 1.120 61 R CA 2.019 58.123 56.100 0.008 0.000 0.967 61 R CB -0.060 30.247 30.300 0.012 0.000 0.862 61 R HN -0.195 7.995 8.270 0.011 0.087 0.436 62 R N -0.171 120.333 120.500 0.007 0.000 2.061 62 R HA -0.171 4.171 4.340 0.003 0.000 0.230 62 R C 1.250 177.549 176.300 -0.000 0.000 1.140 62 R CA 2.024 58.126 56.100 0.003 0.000 0.940 62 R CB 0.362 30.662 30.300 0.001 0.000 0.839 62 R HN -0.503 7.773 8.270 0.009 0.000 0.429 63 I N 0.000 120.570 120.570 -0.001 0.000 2.984 63 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 63 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 63 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 63 I HN 0.000 8.210 8.210 0.001 0.000 0.494