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 2ew3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQPCCRGLY DFEPENQGEL GFKEGDIITL TNQIDENWYE GMIHGESGFF DATA SEQUENCE PINYVEVIVP 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 4.485 4.480 0.008 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 4.731 125.139 120.400 0.013 0.000 2.878 2 D HA 0.030 4.680 4.640 0.015 0.000 0.211 2 D C -1.520 174.794 176.300 0.023 0.000 1.271 2 D CA 0.682 54.693 54.000 0.017 0.000 0.845 2 D CB 1.376 42.186 40.800 0.017 0.000 1.679 2 D HN -0.160 8.218 8.370 0.013 0.000 0.536 3 Q N 2.956 122.772 119.800 0.026 0.000 2.771 3 Q HA 0.357 4.722 4.340 0.042 0.000 0.247 3 Q C -2.237 173.788 176.000 0.042 0.000 0.986 3 Q CA -2.118 53.707 55.803 0.036 0.000 0.713 3 Q CB 0.787 29.544 28.738 0.031 0.000 1.241 3 Q HN 0.018 8.301 8.270 0.022 0.000 0.488 4 P HA -0.119 4.327 4.420 0.043 0.000 0.269 4 P C -2.049 175.289 177.300 0.064 0.000 1.217 4 P CA -0.110 63.025 63.100 0.058 0.000 0.783 4 P CB 0.694 32.440 31.700 0.078 0.000 0.898 5 C N -2.853 116.475 119.300 0.046 0.000 3.044 5 C HA 0.901 5.520 4.460 0.040 -0.134 0.315 5 C C -0.744 174.255 174.990 0.015 0.000 1.320 5 C CA -2.692 56.342 59.018 0.026 0.000 1.582 5 C CB 4.451 32.189 27.740 -0.002 0.000 2.039 5 C HN 0.183 8.436 8.230 0.038 0.000 0.466 6 C N -3.154 116.128 119.300 -0.030 0.000 3.323 6 C HA 0.611 5.241 4.460 -0.026 -0.185 0.324 6 C C -2.434 172.484 174.990 -0.120 0.000 1.428 6 C CA -3.184 55.804 59.018 -0.050 0.000 1.368 6 C CB 4.096 31.834 27.740 -0.003 0.000 1.731 6 C HN 0.767 8.956 8.230 -0.067 0.000 0.455 7 R N -1.568 118.869 120.500 -0.105 0.000 2.564 7 R HA 0.746 5.221 4.340 -0.161 -0.232 0.284 7 R C 0.112 176.368 176.300 -0.074 0.000 1.031 7 R CA -1.994 54.040 56.100 -0.109 0.000 0.904 7 R CB 2.818 33.083 30.300 -0.059 0.000 1.199 7 R HN -0.120 8.003 8.270 -0.068 0.105 0.443 8 G N 2.800 111.569 108.800 -0.053 0.000 2.406 8 G HA2 0.125 4.378 3.960 0.195 0.000 0.251 8 G HA3 0.125 4.361 3.960 0.459 0.000 0.251 8 G C -0.968 174.002 174.900 0.118 0.000 1.271 8 G CA -0.238 44.970 45.100 0.180 0.000 0.859 8 G HN 0.173 8.400 8.290 -0.104 0.000 0.540 9 L N 3.218 124.475 121.223 0.057 0.000 2.209 9 L HA 0.050 4.256 4.340 -0.223 0.000 0.207 9 L C 0.355 176.941 176.870 -0.474 0.000 1.094 9 L CA 0.894 55.570 54.840 -0.272 0.000 0.790 9 L CB 0.235 42.037 42.059 -0.429 0.000 0.932 9 L HN -0.359 7.970 8.230 0.166 0.000 0.447 10 Y N -3.657 116.766 120.300 0.204 0.000 2.512 10 Y HA 0.061 4.684 4.550 0.123 0.000 0.348 10 Y C -1.380 174.630 175.900 0.183 0.000 0.990 10 Y CA -1.730 56.477 58.100 0.178 0.000 1.033 10 Y CB 2.652 41.224 38.460 0.186 0.000 1.259 10 Y HN -0.914 7.550 8.280 0.306 0.000 0.461 11 D N -0.182 120.362 120.400 0.240 0.000 2.360 11 D HA -0.073 4.677 4.640 0.002 -0.109 0.242 11 D C -0.958 175.375 176.300 0.054 0.000 1.184 11 D CA 0.266 54.306 54.000 0.066 0.000 0.930 11 D CB 1.049 41.859 40.800 0.017 0.000 1.161 11 D HN -0.037 8.477 8.370 0.240 0.000 0.447 12 F N -1.127 118.624 119.950 -0.332 0.000 2.651 12 F HA 0.190 4.595 4.527 -0.204 0.000 0.327 12 F C -2.441 173.161 175.800 -0.329 0.000 1.133 12 F CA 0.272 58.067 58.000 -0.342 0.000 1.076 12 F CB 3.832 42.538 39.000 -0.490 0.000 1.315 12 F HN 0.268 8.444 8.300 -0.207 0.000 0.499 13 E N 6.449 126.529 120.200 -0.200 0.000 2.200 13 E HA 0.375 4.665 4.350 -0.100 0.000 0.283 13 E C -2.235 174.350 176.600 -0.026 0.000 1.015 13 E CA -3.651 52.679 56.400 -0.117 0.000 0.819 13 E CB 0.049 29.661 29.700 -0.147 0.000 1.081 13 E HN 0.135 8.226 8.360 -0.449 0.000 0.397 14 P HA 0.011 4.415 4.420 -0.026 0.000 0.271 14 P C -1.014 176.273 177.300 -0.021 0.000 1.220 14 P CA 0.056 63.139 63.100 -0.028 0.000 0.768 14 P CB 0.824 32.498 31.700 -0.044 0.000 0.848 15 E N 2.371 122.565 120.200 -0.009 0.000 2.568 15 E HA 0.087 4.429 4.350 -0.013 0.000 0.220 15 E C -1.065 175.534 176.600 -0.002 0.000 0.869 15 E CA -0.249 56.148 56.400 -0.006 0.000 1.268 15 E CB 0.821 30.523 29.700 0.003 0.000 1.252 15 E HN 0.460 8.814 8.360 -0.009 0.000 0.606 16 N N 0.181 118.876 118.700 -0.008 0.000 2.342 16 N HA 0.176 4.925 4.740 0.016 0.000 0.293 16 N C -1.110 174.410 175.510 0.017 0.000 1.026 16 N CA -0.710 52.346 53.050 0.011 0.000 0.857 16 N CB 1.183 39.687 38.487 0.027 0.000 1.256 16 N HN -0.356 8.008 8.380 -0.027 0.000 0.484 17 Q N 5.002 124.825 119.800 0.037 0.000 2.330 17 Q HA -0.140 4.219 4.340 0.033 0.000 0.279 17 Q C 0.744 176.807 176.000 0.105 0.000 1.024 17 Q CA 1.903 57.736 55.803 0.050 0.000 0.900 17 Q CB 0.288 29.054 28.738 0.046 0.000 1.221 17 Q HN 0.493 8.783 8.270 0.034 0.000 0.396 18 G N 2.555 111.418 108.800 0.106 0.000 2.279 18 G HA2 -0.470 3.594 3.960 0.173 0.000 0.223 18 G HA3 -0.470 3.669 3.960 0.297 0.000 0.223 18 G C -0.988 174.010 174.900 0.163 0.000 1.015 18 G CA -0.402 44.823 45.100 0.209 0.000 0.621 18 G HN 0.472 8.801 8.290 0.065 0.000 0.506 19 E N 1.095 121.203 120.200 -0.153 0.000 2.342 19 E HA 0.070 3.336 4.350 -1.806 0.000 0.257 19 E C -1.363 175.035 176.600 -0.337 0.000 1.150 19 E CA -0.508 55.401 56.400 -0.818 0.000 0.926 19 E CB 1.656 30.870 29.700 -0.810 0.000 1.074 19 E HN -0.636 7.614 8.360 -0.040 0.086 0.449 20 L N 2.069 123.123 121.223 -0.282 0.000 2.333 20 L HA 0.275 4.613 4.340 -0.003 0.000 0.280 20 L C -0.990 175.938 176.870 0.096 0.000 1.004 20 L CA -0.908 53.930 54.840 -0.002 0.000 0.820 20 L CB 1.930 44.063 42.059 0.123 0.000 1.247 20 L HN -0.367 7.580 8.230 -0.473 0.000 0.416 21 G N 3.068 111.912 108.800 0.073 0.000 2.420 21 G HA2 0.307 4.207 3.960 -0.101 0.000 0.284 21 G HA3 0.307 4.260 3.960 -0.012 0.000 0.284 21 G C -1.724 173.291 174.900 0.191 0.000 1.177 21 G CA -0.219 44.899 45.100 0.030 0.000 0.841 21 G HN 0.002 8.318 8.290 0.044 0.000 0.527 22 F N -2.847 117.090 119.950 -0.022 0.000 2.842 22 F HA 0.295 4.799 4.527 -0.040 0.000 0.319 22 F C -3.266 172.546 175.800 0.020 0.000 1.159 22 F CA -1.009 56.974 58.000 -0.029 0.000 0.902 22 F CB 1.936 40.887 39.000 -0.081 0.000 1.311 22 F HN -0.022 8.043 8.300 -0.393 0.000 0.453 23 K N -2.400 118.119 120.400 0.199 0.000 2.208 23 K HA 0.330 4.665 4.320 0.025 0.000 0.240 23 K C -1.129 175.589 176.600 0.197 0.000 1.088 23 K CA -1.677 54.676 56.287 0.111 0.000 0.902 23 K CB 1.437 33.966 32.500 0.049 0.000 1.355 23 K HN 0.208 8.621 8.250 0.272 0.000 0.526 24 E N -0.212 120.055 120.200 0.112 0.000 2.324 24 E HA -0.325 4.251 4.350 0.099 -0.167 0.271 24 E C 0.978 177.610 176.600 0.053 0.000 1.028 24 E CA 0.428 56.874 56.400 0.078 0.000 0.890 24 E CB -1.185 28.535 29.700 0.033 0.000 1.004 24 E HN 0.112 8.518 8.360 0.077 0.000 0.431 25 G N 5.262 114.085 108.800 0.038 0.000 2.195 25 G HA2 -0.542 3.415 3.960 -0.005 0.000 0.246 25 G HA3 -0.542 3.423 3.960 0.009 0.000 0.246 25 G C -0.926 173.980 174.900 0.010 0.000 0.984 25 G CA -0.279 44.828 45.100 0.012 0.000 0.633 25 G HN 0.346 8.660 8.290 0.041 0.000 0.525 26 D N 2.005 122.429 120.400 0.041 0.000 2.371 26 D HA -0.077 4.567 4.640 0.006 0.000 0.256 26 D C -0.918 175.331 176.300 -0.086 0.000 1.193 26 D CA 0.823 54.830 54.000 0.012 0.000 0.881 26 D CB 0.707 41.569 40.800 0.103 0.000 1.143 26 D HN -0.501 7.846 8.370 0.094 0.079 0.473 27 I N 5.070 125.588 120.570 -0.087 0.000 2.315 27 I HA 0.463 4.785 4.170 -0.148 -0.240 0.291 27 I C -0.231 175.786 176.117 -0.167 0.000 1.006 27 I CA -0.939 60.289 61.300 -0.120 0.000 1.265 27 I CB 0.654 38.615 38.000 -0.065 0.000 1.387 27 I HN 0.126 8.306 8.210 -0.051 0.000 0.475 28 I N 7.772 128.180 120.570 -0.270 0.000 2.493 28 I HA 0.235 4.269 4.170 -0.225 0.000 0.298 28 I C -0.708 175.317 176.117 -0.154 0.000 0.998 28 I CA -1.525 59.587 61.300 -0.313 0.000 1.137 28 I CB 2.770 40.327 38.000 -0.738 0.000 1.310 28 I HN 0.459 8.490 8.210 -0.297 0.000 0.445 29 T N 4.259 118.776 114.554 -0.061 0.000 2.738 29 T HA 0.345 4.713 4.350 0.029 0.000 0.298 29 T C -0.052 174.721 174.700 0.122 0.000 0.962 29 T CA -1.342 60.775 62.100 0.028 0.000 0.972 29 T CB -0.007 68.876 68.868 0.024 0.000 0.928 29 T HN 0.054 8.252 8.240 -0.069 0.000 0.474 30 L N 1.739 123.078 121.223 0.194 0.000 2.325 30 L HA 0.467 5.112 4.340 0.353 -0.094 0.279 30 L C -1.121 175.847 176.870 0.163 0.000 1.054 30 L CA -0.675 54.336 54.840 0.284 0.000 0.804 30 L CB 1.066 43.363 42.059 0.396 0.000 1.200 30 L HN -0.260 8.065 8.230 0.158 0.000 0.436 31 T N 1.188 115.822 114.554 0.132 0.000 4.158 31 T HA 0.131 4.516 4.350 0.058 0.000 0.319 31 T C -1.293 173.430 174.700 0.038 0.000 0.880 31 T CA 0.017 62.159 62.100 0.070 0.000 0.893 31 T CB 0.403 69.307 68.868 0.060 0.000 1.120 31 T HN 0.163 8.498 8.240 0.158 0.000 0.613 32 N N 0.753 119.473 118.700 0.034 0.000 3.157 32 N HA 0.394 5.120 4.740 -0.023 0.000 0.291 32 N C -2.328 173.134 175.510 -0.081 0.000 1.515 32 N CA -0.866 52.181 53.050 -0.005 0.000 0.807 32 N CB 3.840 42.354 38.487 0.045 0.000 1.672 32 N HN -0.185 8.235 8.380 0.067 0.000 0.592 33 Q N -1.432 118.310 119.800 -0.097 0.000 2.736 33 Q HA 0.130 4.362 4.340 -0.153 0.016 0.273 33 Q C -1.951 173.986 176.000 -0.105 0.000 0.948 33 Q CA 0.066 55.760 55.803 -0.182 0.000 0.854 33 Q CB 3.629 32.117 28.738 -0.417 0.000 1.569 33 Q HN 0.283 8.521 8.270 -0.053 0.000 0.405 34 I N 1.040 121.569 120.570 -0.069 0.000 2.947 34 I HA 0.149 4.303 4.170 -0.027 0.000 0.263 34 I C 0.005 176.029 176.117 -0.155 0.000 1.130 34 I CA 0.487 61.767 61.300 -0.035 0.000 1.448 34 I CB 1.213 39.303 38.000 0.151 0.000 1.222 34 I HN 0.256 8.430 8.210 -0.059 0.000 0.453 35 D N -1.673 118.561 120.400 -0.277 0.000 2.865 35 D HA 0.071 4.559 4.640 -0.252 0.000 0.343 35 D C -1.346 174.762 176.300 -0.319 0.000 1.372 35 D CA -0.736 53.064 54.000 -0.333 0.000 0.862 35 D CB 0.335 40.877 40.800 -0.431 0.000 1.425 35 D HN -0.639 7.576 8.370 -0.258 0.000 0.501 36 E N -3.582 116.457 120.200 -0.268 0.000 2.478 36 E HA -0.198 4.122 4.350 -0.051 0.000 0.198 36 E C 0.205 176.730 176.600 -0.126 0.000 1.046 36 E CA 1.546 57.865 56.400 -0.135 0.000 0.870 36 E CB -0.208 29.422 29.700 -0.116 0.000 0.818 36 E HN 0.349 8.544 8.360 -0.275 0.000 0.527 37 N N -2.639 115.826 118.700 -0.393 0.000 2.414 37 N HA 0.068 4.702 4.740 -0.178 0.000 0.189 37 N C -1.313 174.143 175.510 -0.090 0.000 1.039 37 N CA 1.342 54.142 53.050 -0.416 0.000 0.889 37 N CB 2.120 39.981 38.487 -1.045 0.000 1.085 37 N HN -0.701 7.456 8.380 -0.606 -0.141 0.442 38 W N -4.810 116.570 121.300 0.133 0.000 2.656 38 W HA 0.313 5.063 4.660 0.150 0.000 0.327 38 W C -1.887 174.738 176.519 0.176 0.000 1.041 38 W CA -2.073 55.366 57.345 0.157 0.000 1.229 38 W CB 0.821 30.389 29.460 0.180 0.000 1.397 38 W HN -0.724 6.996 8.180 -1.115 -0.209 0.479 39 Y N 0.251 120.474 120.300 -0.129 0.000 2.436 39 Y HA 0.178 4.619 4.550 -0.181 0.000 0.336 39 Y C -0.153 175.471 175.900 -0.460 0.000 1.318 39 Y CA -2.053 55.840 58.100 -0.344 0.000 1.493 39 Y CB 2.364 40.531 38.460 -0.488 0.000 1.547 39 Y HN -0.243 8.126 8.280 0.147 0.000 0.549 40 E N -2.982 117.102 120.200 -0.193 0.000 2.331 40 E HA 0.655 5.187 4.350 0.027 -0.166 0.275 40 E C -1.380 175.338 176.600 0.196 0.000 0.895 40 E CA -1.262 55.142 56.400 0.007 0.000 0.753 40 E CB 5.169 34.932 29.700 0.105 0.000 1.216 40 E HN -0.215 8.013 8.360 -0.120 0.061 0.434 41 G N -0.381 108.687 108.800 0.446 0.000 2.570 41 G HA2 0.735 4.838 3.960 0.239 0.000 0.310 41 G HA3 0.735 5.098 3.960 0.483 -0.114 0.310 41 G C -3.014 172.038 174.900 0.253 0.000 1.266 41 G CA 0.435 45.760 45.100 0.375 0.000 0.825 41 G HN 0.569 9.159 8.290 0.500 0.000 0.483 42 M N -3.126 116.560 119.600 0.144 0.000 2.550 42 M HA 0.873 5.565 4.480 0.094 -0.156 0.292 42 M C -2.048 174.268 176.300 0.028 0.000 1.221 42 M CA -0.465 54.884 55.300 0.082 0.000 0.873 42 M CB 5.181 37.823 32.600 0.069 0.000 1.727 42 M HN 0.527 8.895 8.290 0.131 0.000 0.459 43 I N -0.884 119.706 120.570 0.033 0.000 2.548 43 I HA 0.469 4.648 4.170 0.015 0.000 0.287 43 I C -0.681 175.514 176.117 0.130 0.000 1.103 43 I CA -1.412 59.909 61.300 0.035 0.000 1.049 43 I CB 2.735 40.730 38.000 -0.010 0.000 1.232 43 I HN 0.296 8.538 8.210 0.054 0.000 0.429 44 H N 7.060 126.125 119.070 -0.008 0.000 4.080 44 H HA -0.395 4.159 4.556 -0.002 0.000 0.083 44 H C -0.392 174.939 175.328 0.005 0.000 0.599 44 H CA 1.948 57.996 56.048 -0.001 0.000 1.322 44 H CB -0.620 29.142 29.762 0.001 0.000 1.340 44 H HN 0.689 9.021 8.280 0.086 0.000 0.865 45 G N -0.871 108.001 108.800 0.120 0.000 5.432 45 G HA2 0.183 4.133 3.960 -0.016 0.000 0.221 45 G HA3 0.183 4.164 3.960 0.035 0.000 0.221 45 G C -1.947 173.003 174.900 0.083 0.000 0.809 45 G CA 0.120 45.247 45.100 0.045 0.000 0.700 45 G HN -0.014 8.400 8.290 0.264 0.035 0.367 46 E N 0.231 120.484 120.200 0.089 0.000 2.356 46 E HA 0.351 4.741 4.350 0.067 0.000 0.275 46 E C -1.520 175.126 176.600 0.076 0.000 0.904 46 E CA -1.131 55.315 56.400 0.076 0.000 0.757 46 E CB 4.145 33.890 29.700 0.074 0.000 1.232 46 E HN -0.493 7.924 8.360 0.095 0.000 0.442 47 S N 0.713 116.461 115.700 0.080 0.000 2.681 47 S HA 0.940 5.658 4.470 0.117 -0.178 0.299 47 S C -0.545 174.128 174.600 0.120 0.000 1.113 47 S CA -0.822 57.442 58.200 0.106 0.000 1.013 47 S CB 2.630 65.891 63.200 0.102 0.000 1.076 47 S HN 0.265 8.618 8.310 0.073 0.000 0.534 48 G N 0.028 108.934 108.800 0.177 0.000 2.328 48 G HA2 0.310 4.537 3.960 0.184 0.000 0.295 48 G HA3 0.310 4.324 3.960 0.089 0.000 0.295 48 G C -3.203 171.880 174.900 0.304 0.000 1.413 48 G CA 0.555 45.760 45.100 0.176 0.000 0.817 48 G HN 0.216 8.635 8.290 0.215 0.000 0.546 49 F N -3.310 116.762 119.950 0.204 0.000 2.432 49 F HA 1.067 5.788 4.527 0.075 -0.149 0.329 49 F C -2.285 173.689 175.800 0.290 0.000 1.076 49 F CA -3.541 54.554 58.000 0.158 0.000 1.018 49 F CB 3.119 42.172 39.000 0.088 0.000 1.201 49 F HN -0.301 7.946 8.300 -0.089 0.000 0.489 50 F N -5.149 114.993 119.950 0.320 0.000 3.051 50 F HA 0.544 5.120 4.527 0.082 0.000 0.363 50 F C -2.554 173.457 175.800 0.352 0.000 1.257 50 F CA -3.035 55.091 58.000 0.210 0.000 1.126 50 F CB 0.763 39.808 39.000 0.074 0.000 1.476 50 F HN 0.637 8.721 8.300 -0.171 0.113 0.576 51 P HA -0.042 4.864 4.420 0.531 -0.167 0.264 51 P C 0.706 178.238 177.300 0.387 0.000 1.179 51 P CA -0.298 63.118 63.100 0.527 0.000 0.763 51 P CB 0.757 32.857 31.700 0.667 0.000 0.806 52 I N 0.761 121.436 120.570 0.174 0.000 2.567 52 I HA -0.450 3.738 4.170 0.031 0.000 0.257 52 I C 1.731 177.927 176.117 0.132 0.000 1.184 52 I CA 2.909 64.239 61.300 0.051 0.000 1.451 52 I CB -0.660 37.272 38.000 -0.113 0.000 1.089 52 I HN -0.244 8.051 8.210 0.141 0.000 0.441 53 N N -2.026 116.781 118.700 0.178 0.000 2.567 53 N HA -0.126 4.625 4.740 0.018 0.000 0.195 53 N C -0.329 175.116 175.510 -0.108 0.000 1.242 53 N CA 1.982 55.052 53.050 0.035 0.000 0.884 53 N CB -0.393 38.087 38.487 -0.012 0.000 1.007 53 N HN 0.277 8.766 8.380 0.253 0.042 0.450 54 Y N -5.453 114.976 120.300 0.215 0.000 2.540 54 Y HA 0.093 4.841 4.550 0.330 0.000 0.257 54 Y C -1.550 174.534 175.900 0.306 0.000 1.090 54 Y CA -0.075 58.206 58.100 0.303 0.000 1.242 54 Y CB 2.174 40.831 38.460 0.328 0.000 1.325 54 Y HN -0.436 7.944 8.280 0.381 0.129 0.544 55 V N -5.798 114.298 119.914 0.304 0.000 3.182 55 V HA 0.617 4.935 4.120 0.132 -0.120 0.308 55 V C -1.495 174.640 176.094 0.068 0.000 1.240 55 V CA -3.922 58.465 62.300 0.144 0.000 1.063 55 V CB 3.609 35.463 31.823 0.052 0.000 1.076 55 V HN -0.703 7.534 8.190 0.276 0.118 0.446 56 E N 1.091 121.300 120.200 0.015 0.000 2.325 56 E HA 0.210 4.559 4.350 -0.002 0.000 0.248 56 E C -1.010 175.583 176.600 -0.011 0.000 0.912 56 E CA -2.085 54.314 56.400 -0.002 0.000 0.782 56 E CB 2.086 31.780 29.700 -0.010 0.000 1.264 56 E HN 0.075 8.322 8.360 -0.007 0.109 0.417 57 V N 7.531 127.437 119.914 -0.013 0.000 2.458 57 V HA -0.265 3.975 4.120 0.012 -0.113 0.287 57 V C 0.412 176.507 176.094 0.002 0.000 1.009 57 V CA 1.709 64.009 62.300 -0.000 0.000 1.091 57 V CB -0.892 30.927 31.823 -0.007 0.000 0.960 57 V HN 0.684 8.858 8.190 -0.028 0.000 0.476 58 I N 8.631 129.203 120.570 0.003 0.000 2.202 58 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 58 I C 0.745 176.868 176.117 0.010 0.000 1.091 58 I CA 2.715 64.016 61.300 0.002 0.000 1.368 58 I CB 0.640 38.639 38.000 -0.003 0.000 1.058 58 I HN 0.346 8.460 8.210 0.002 0.097 0.410 59 V N 0.344 120.270 119.914 0.020 0.000 2.311 59 V HA 0.169 4.301 4.120 0.019 0.000 0.275 59 V C -2.052 174.064 176.094 0.037 0.000 1.022 59 V CA -1.998 60.317 62.300 0.025 0.000 0.830 59 V CB -0.048 31.791 31.823 0.027 0.000 1.012 59 V HN -0.730 7.474 8.190 0.023 0.000 0.452 60 P HA 0.000 4.448 4.420 0.047 0.000 0.216 60 P CA 0.000 63.125 63.100 0.042 0.000 0.800 60 P CB 0.000 31.718 31.700 0.029 0.000 0.726