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 1hx2_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFVcPPGQTF QTcASScPKT cETRNKLVLc DKKcNQRcGc ISGTVLKSKD DATA SEQUENCE SSEcVHPSKc 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 N HA 0.000 4.740 4.740 0.001 0.000 0.220 1 N C 0.000 175.575 175.510 0.108 0.000 1.280 1 N CA 0.000 53.064 53.050 0.023 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 2 F N 0.554 120.440 119.950 -0.107 0.000 2.749 2 F HA 0.148 4.650 4.527 -0.041 0.000 0.339 2 F C -2.212 173.539 175.800 -0.082 0.000 1.211 2 F CA 0.500 58.449 58.000 -0.086 0.000 1.099 2 F CB 1.035 39.967 39.000 -0.114 0.000 1.359 2 F HN 0.074 8.392 8.300 0.030 0.000 0.549 3 V N 4.202 123.727 119.914 -0.649 0.000 2.789 3 V HA 0.255 4.205 4.120 -0.284 0.000 0.311 3 V C -0.459 175.301 176.094 -0.556 0.000 1.073 3 V CA -0.716 61.324 62.300 -0.435 0.000 0.921 3 V CB 2.977 34.669 31.823 -0.219 0.000 1.009 3 V HN -0.021 7.738 8.190 -0.718 0.000 0.426 4 c N 6.024 124.441 118.600 -0.306 0.000 2.641 4 c HA 0.416 4.838 4.570 -0.246 0.000 0.318 4 c C -1.722 172.291 174.090 -0.128 0.000 1.490 4 c CA -0.718 55.500 56.329 -0.184 0.000 2.260 4 c CB -0.127 42.363 42.510 -0.034 0.000 2.103 4 c HN 0.364 8.485 8.230 -0.182 0.000 0.641 5 P HA 0.458 4.846 4.420 -0.054 0.000 0.284 5 P C -2.376 174.907 177.300 -0.029 0.000 1.287 5 P CA -1.943 61.128 63.100 -0.048 0.000 0.824 5 P CB -1.105 30.573 31.700 -0.036 0.000 1.180 6 P HA -0.252 4.161 4.420 -0.012 0.000 0.265 6 P C 0.699 177.991 177.300 -0.014 0.000 1.187 6 P CA 1.047 64.138 63.100 -0.015 0.000 0.766 6 P CB 0.045 31.737 31.700 -0.014 0.000 0.820 7 G N 1.237 110.030 108.800 -0.011 0.000 2.267 7 G HA2 -0.420 3.525 3.960 -0.025 0.000 0.257 7 G HA3 -0.420 3.726 3.960 -0.030 -0.204 0.257 7 G C -1.099 173.791 174.900 -0.017 0.000 0.998 7 G CA 1.031 46.118 45.100 -0.022 0.000 0.620 7 G HN 0.433 8.719 8.290 -0.006 0.000 0.529 8 Q N -0.407 119.392 119.800 -0.001 0.000 2.345 8 Q HA 0.329 4.675 4.340 0.011 0.000 0.268 8 Q C -1.341 174.687 176.000 0.047 0.000 1.054 8 Q CA -1.132 54.683 55.803 0.019 0.000 0.835 8 Q CB 2.812 31.565 28.738 0.026 0.000 1.339 8 Q HN -0.670 7.502 8.270 -0.002 0.097 0.447 9 T N -1.627 112.970 114.554 0.071 0.000 2.924 9 T HA 0.237 4.666 4.350 0.132 0.000 0.291 9 T C -1.169 173.649 174.700 0.195 0.000 1.045 9 T CA -2.357 59.815 62.100 0.121 0.000 1.015 9 T CB 2.511 71.432 68.868 0.088 0.000 1.103 9 T HN 0.610 8.780 8.240 0.054 0.102 0.496 10 F N 3.432 123.453 119.950 0.120 0.000 2.518 10 F HA 0.048 4.864 4.527 0.255 -0.135 0.359 10 F C -1.007 174.839 175.800 0.076 0.000 1.118 10 F CA 0.730 58.828 58.000 0.165 0.000 1.287 10 F CB 0.902 40.014 39.000 0.187 0.000 1.132 10 F HN 0.256 8.773 8.300 0.363 0.000 0.587 11 Q N 5.493 124.813 119.800 -0.800 0.000 2.309 11 Q HA 0.277 4.311 4.340 -0.510 0.000 0.273 11 Q C -0.909 174.585 176.000 -0.843 0.000 1.040 11 Q CA -1.205 54.223 55.803 -0.625 0.000 0.834 11 Q CB 3.270 31.849 28.738 -0.264 0.000 1.345 11 Q HN 0.638 8.361 8.270 -0.912 0.000 0.414 12 T N 2.670 116.873 114.554 -0.584 0.000 2.942 12 T HA -0.124 3.945 4.350 -0.468 0.000 0.265 12 T C -0.432 174.127 174.700 -0.236 0.000 1.062 12 T CA 2.479 64.347 62.100 -0.386 0.000 1.139 12 T CB 0.212 68.960 68.868 -0.200 0.000 0.883 12 T HN 0.250 8.235 8.240 -0.426 0.000 0.468 13 c N 2.889 121.373 118.600 -0.193 0.000 2.357 13 c HA 0.189 4.575 4.570 -0.112 0.117 0.300 13 c C -1.741 172.282 174.090 -0.113 0.000 1.074 13 c CA -2.213 54.042 56.329 -0.124 0.000 1.566 13 c CB -1.414 41.044 42.510 -0.086 0.000 1.791 13 c HN -0.485 7.620 8.230 -0.208 0.000 0.415 14 A N 8.599 131.352 122.820 -0.111 0.000 2.686 14 A HA 0.237 4.520 4.320 -0.062 0.000 0.299 14 A C -1.919 175.631 177.584 -0.056 0.000 1.151 14 A CA -0.498 51.492 52.037 -0.080 0.000 0.851 14 A CB 1.720 20.665 19.000 -0.092 0.000 1.448 14 A HN 0.085 8.088 8.150 -0.120 0.076 0.404 15 S N 1.733 117.409 115.700 -0.041 0.000 2.553 15 S HA -0.235 4.408 4.470 -0.029 -0.190 0.271 15 S C 0.784 175.376 174.600 -0.014 0.000 1.362 15 S CA -0.113 58.071 58.200 -0.026 0.000 1.010 15 S CB 0.788 63.976 63.200 -0.021 0.000 0.865 15 S HN -0.060 8.226 8.310 -0.041 0.000 0.543 16 S N 2.232 117.928 115.700 -0.006 0.000 2.840 16 S HA 0.007 4.484 4.470 0.012 0.000 0.235 16 S C -1.171 173.432 174.600 0.004 0.000 0.968 16 S CA 0.683 58.886 58.200 0.005 0.000 1.026 16 S CB -0.442 62.764 63.200 0.009 0.000 0.788 16 S HN 0.398 8.703 8.310 -0.009 0.000 0.487 17 c N -1.675 116.925 118.600 -0.001 0.000 2.627 17 c HA 0.524 5.095 4.570 0.001 0.000 0.369 17 c C -2.389 171.700 174.090 -0.002 0.000 1.246 17 c CA -5.116 51.212 56.329 -0.001 0.000 1.663 17 c CB -0.611 41.896 42.510 -0.004 0.000 1.778 17 c HN -0.363 7.725 8.230 -0.005 0.139 0.516 18 P HA -0.040 4.481 4.420 -0.000 -0.102 0.269 18 P C -1.130 176.169 177.300 -0.003 0.000 1.215 18 P CA -0.375 62.725 63.100 0.001 0.000 0.780 18 P CB 0.983 32.686 31.700 0.005 0.000 0.898 19 K N -0.292 120.104 120.400 -0.006 0.000 2.098 19 K HA 0.157 4.474 4.320 -0.005 0.000 0.261 19 K C -0.563 176.032 176.600 -0.009 0.000 0.987 19 K CA -0.919 55.364 56.287 -0.007 0.000 0.916 19 K CB 1.479 33.974 32.500 -0.009 0.000 1.039 19 K HN -0.010 8.236 8.250 -0.006 0.000 0.455 20 T N -5.384 109.165 114.554 -0.007 0.000 2.696 20 T HA 0.467 4.933 4.350 -0.013 -0.124 0.291 20 T C 0.194 174.891 174.700 -0.006 0.000 1.095 20 T CA -1.906 60.189 62.100 -0.008 0.000 1.026 20 T CB 2.523 71.388 68.868 -0.005 0.000 1.390 20 T HN 0.307 8.544 8.240 -0.005 0.000 0.513 21 c N -0.758 117.839 118.600 -0.004 0.000 2.409 21 c HA -0.191 4.380 4.570 0.002 0.000 0.284 21 c C 1.141 175.232 174.090 0.002 0.000 1.354 21 c CA 2.951 59.280 56.329 0.001 0.000 1.787 21 c CB -1.738 40.774 42.510 0.002 0.000 1.900 21 c HN 0.449 8.675 8.230 -0.006 0.000 0.520 22 E N -0.461 119.740 120.200 0.001 0.000 2.051 22 E HA -0.343 4.008 4.350 0.002 0.000 0.192 22 E C 1.432 178.033 176.600 0.002 0.000 0.991 22 E CA 3.041 59.442 56.400 0.001 0.000 0.799 22 E CB -0.199 29.501 29.700 0.001 0.000 0.748 22 E HN -0.409 7.903 8.360 -0.001 0.047 0.449 23 T N -4.831 109.724 114.554 0.001 0.000 2.764 23 T HA -0.147 4.203 4.350 0.001 0.000 0.243 23 T C 0.905 175.607 174.700 0.003 0.000 1.065 23 T CA 1.523 63.624 62.100 0.001 0.000 1.219 23 T CB 0.918 69.785 68.868 -0.001 0.000 0.918 23 T HN -0.784 7.369 8.240 -0.001 0.086 0.409 24 R N -3.192 117.310 120.500 0.003 0.000 3.953 24 R HA -0.385 3.959 4.340 0.007 0.000 0.448 24 R C -0.331 175.974 176.300 0.009 0.000 1.016 24 R CA 2.206 58.310 56.100 0.008 0.000 1.398 24 R CB -1.959 28.348 30.300 0.012 0.000 2.021 24 R HN -0.341 7.929 8.270 -0.000 0.000 0.538 25 N N -3.470 115.233 118.700 0.005 0.000 2.188 25 N HA -0.199 4.544 4.740 0.006 0.000 0.184 25 N C -0.154 175.358 175.510 0.003 0.000 1.018 25 N CA 1.745 54.797 53.050 0.004 0.000 0.858 25 N CB 0.363 38.851 38.487 0.002 0.000 0.989 25 N HN 0.190 8.403 8.380 0.003 0.169 0.426 26 K N -2.576 117.825 120.400 0.001 0.000 2.123 26 K HA 0.125 4.445 4.320 -0.001 0.000 0.259 26 K C -0.466 176.135 176.600 0.000 0.000 0.960 26 K CA -0.923 55.363 56.287 -0.001 0.000 0.872 26 K CB 1.113 33.610 32.500 -0.006 0.000 1.079 26 K HN -0.497 7.753 8.250 -0.000 0.000 0.440 27 L N 1.712 122.936 121.223 0.001 0.000 2.912 27 L HA 0.195 4.540 4.340 0.009 0.000 0.240 27 L C -1.395 175.473 176.870 -0.003 0.000 1.262 27 L CA -0.124 54.719 54.840 0.005 0.000 1.058 27 L CB -0.835 41.231 42.059 0.011 0.000 1.383 27 L HN 0.585 8.814 8.230 -0.001 0.000 0.512 28 V N -6.989 112.919 119.914 -0.009 0.000 3.167 28 V HA 0.214 4.322 4.120 -0.019 0.000 0.293 28 V C -1.435 174.648 176.094 -0.018 0.000 1.379 28 V CA -2.543 59.747 62.300 -0.018 0.000 1.019 28 V CB 2.869 34.677 31.823 -0.025 0.000 1.115 28 V HN -0.977 7.065 8.190 -0.008 0.143 0.442 29 L N 1.198 122.409 121.223 -0.020 0.000 2.082 29 L HA -0.407 3.926 4.340 -0.012 0.000 0.223 29 L C -0.807 176.054 176.870 -0.014 0.000 1.086 29 L CA 3.018 57.849 54.840 -0.015 0.000 0.793 29 L CB 0.519 42.569 42.059 -0.014 0.000 0.896 29 L HN 0.143 8.512 8.230 -0.024 -0.154 0.441 30 c N -8.449 110.140 118.600 -0.018 0.000 3.211 30 c HA 0.005 4.567 4.570 -0.013 0.000 0.350 30 c C -1.715 172.363 174.090 -0.021 0.000 1.413 30 c CA -0.784 55.535 56.329 -0.016 0.000 1.203 30 c CB 0.999 43.500 42.510 -0.014 0.000 1.506 30 c HN -0.416 7.780 8.230 -0.024 0.020 0.448 31 D N -1.274 119.116 120.400 -0.018 0.000 2.401 31 D HA 0.081 4.706 4.640 -0.025 0.000 0.269 31 D C 0.539 176.828 176.300 -0.019 0.000 1.117 31 D CA 0.887 54.875 54.000 -0.020 0.000 0.829 31 D CB 1.791 42.581 40.800 -0.016 0.000 1.350 31 D HN 0.391 8.753 8.370 -0.015 0.000 0.529 32 K N -1.180 119.210 120.400 -0.016 0.000 2.519 32 K HA -0.200 4.112 4.320 -0.013 0.000 0.196 32 K C 0.270 176.860 176.600 -0.017 0.000 1.041 32 K CA 0.905 57.183 56.287 -0.014 0.000 0.954 32 K CB -0.065 32.428 32.500 -0.011 0.000 0.774 32 K HN -0.128 8.113 8.250 -0.014 0.000 0.480 33 K N -3.401 116.985 120.400 -0.022 0.000 2.587 33 K HA 0.068 4.374 4.320 -0.025 0.000 0.276 33 K C -3.040 173.537 176.600 -0.037 0.000 0.956 33 K CA -0.695 55.576 56.287 -0.026 0.000 0.857 33 K CB 2.456 34.943 32.500 -0.023 0.000 1.431 33 K HN -0.790 7.361 8.250 -0.024 0.085 0.420 34 c N 2.309 120.884 118.600 -0.042 0.000 2.136 34 c HA 0.175 4.672 4.570 -0.068 0.033 0.381 34 c C -1.188 172.860 174.090 -0.070 0.000 1.039 34 c CA -1.389 54.905 56.329 -0.059 0.000 1.491 34 c CB -2.371 40.105 42.510 -0.056 0.000 1.663 34 c HN 0.322 8.531 8.230 -0.036 0.000 0.470 35 N N 3.361 122.014 118.700 -0.078 0.000 2.479 35 N HA 0.044 4.740 4.740 -0.073 0.000 0.285 35 N C -1.059 174.364 175.510 -0.145 0.000 1.075 35 N CA -0.846 52.153 53.050 -0.086 0.000 0.967 35 N CB 1.327 39.776 38.487 -0.065 0.000 1.137 35 N HN -0.202 8.166 8.380 -0.073 -0.031 0.472 36 Q N 4.078 123.788 119.800 -0.151 0.000 2.835 36 Q HA 0.112 4.523 4.340 -0.371 -0.294 0.235 36 Q C -0.858 174.995 176.000 -0.244 0.000 1.313 36 Q CA -0.298 55.373 55.803 -0.220 0.000 1.053 36 Q CB -0.765 27.921 28.738 -0.085 0.000 1.443 36 Q HN 0.457 8.662 8.270 -0.109 0.000 0.576 37 R N 0.622 120.940 120.500 -0.304 0.000 3.404 37 R HA 0.325 4.078 4.340 -0.979 0.000 0.243 37 R C -2.188 174.145 176.300 0.055 0.000 1.474 37 R CA -1.439 54.464 56.100 -0.328 0.000 1.018 37 R CB 3.132 33.386 30.300 -0.076 0.000 1.568 37 R HN -0.398 7.648 8.270 -0.300 0.044 0.498 38 c N -1.917 116.953 118.600 0.450 0.000 2.352 38 c HA 0.481 5.411 4.570 0.409 -0.116 0.387 38 c C -0.520 173.655 174.090 0.141 0.000 1.294 38 c CA -1.625 54.944 56.329 0.399 0.000 2.137 38 c CB 1.454 44.203 42.510 0.397 0.000 2.146 38 c HN -0.016 8.557 8.230 0.573 0.000 0.559 39 G N 0.183 109.039 108.800 0.095 0.000 2.443 39 G HA2 0.053 4.034 3.960 0.035 0.000 0.303 39 G HA3 0.053 4.016 3.960 0.005 0.000 0.303 39 G C -1.868 173.044 174.900 0.020 0.000 1.613 39 G CA -0.338 44.782 45.100 0.033 0.000 0.879 39 G HN -0.105 8.257 8.290 0.119 0.000 0.632 40 c N 1.868 120.470 118.600 0.003 0.000 2.824 40 c HA -0.164 4.545 4.570 -0.015 -0.149 0.395 40 c C 1.000 175.080 174.090 -0.017 0.000 1.240 40 c CA 1.032 57.352 56.329 -0.016 0.000 1.892 40 c CB -0.545 41.945 42.510 -0.034 0.000 2.683 40 c HN 0.424 8.655 8.230 0.002 0.000 0.691 41 I N 0.229 120.779 120.570 -0.032 0.000 2.892 41 I HA -0.209 3.963 4.170 0.003 0.000 0.287 41 I C 0.910 177.020 176.117 -0.013 0.000 1.205 41 I CA -1.341 59.949 61.300 -0.017 0.000 1.409 41 I CB 0.019 38.001 38.000 -0.029 0.000 1.367 41 I HN -0.114 8.065 8.210 -0.053 0.000 0.597 42 S N 4.276 119.982 115.700 0.011 0.000 3.065 42 S HA -0.160 4.466 4.470 0.006 -0.153 0.311 42 S C -0.038 174.589 174.600 0.046 0.000 1.204 42 S CA 1.170 59.380 58.200 0.017 0.000 1.040 42 S CB -1.130 62.079 63.200 0.016 0.000 1.436 42 S HN 0.038 8.359 8.310 0.018 0.000 0.532 43 G N 7.000 115.827 108.800 0.044 0.000 2.977 43 G HA2 -0.163 3.855 3.960 0.096 0.000 0.211 43 G HA3 -0.163 3.910 3.960 0.188 0.000 0.211 43 G C -0.934 174.018 174.900 0.088 0.000 0.994 43 G CA 0.308 45.477 45.100 0.115 0.000 0.795 43 G HN 0.039 8.319 8.290 0.014 0.018 0.518 44 T N 0.007 114.508 114.554 -0.088 0.000 2.892 44 T HA 0.263 4.506 4.350 -0.307 -0.077 0.280 44 T C -1.378 173.262 174.700 -0.101 0.000 1.004 44 T CA -1.732 60.222 62.100 -0.243 0.000 0.950 44 T CB 2.765 71.408 68.868 -0.375 0.000 1.309 44 T HN -0.331 7.754 8.240 -0.063 0.117 0.592 45 V N -7.193 112.660 119.914 -0.101 0.000 2.924 45 V HA 0.261 4.357 4.120 -0.040 0.000 0.300 45 V C -2.106 173.959 176.094 -0.048 0.000 1.227 45 V CA -0.957 61.313 62.300 -0.051 0.000 0.954 45 V CB 3.636 35.443 31.823 -0.027 0.000 1.055 45 V HN 0.302 8.316 8.190 -0.146 0.088 0.429 46 L N 5.233 126.437 121.223 -0.032 0.000 2.704 46 L HA -0.112 4.330 4.340 -0.030 -0.119 0.279 46 L C 0.559 177.417 176.870 -0.019 0.000 1.147 46 L CA 0.243 55.069 54.840 -0.024 0.000 0.994 46 L CB -0.596 41.456 42.059 -0.012 0.000 1.332 46 L HN 0.097 8.311 8.230 -0.026 0.000 0.471 47 K N 6.259 126.645 120.400 -0.023 0.000 2.393 47 K HA -0.556 3.755 4.320 -0.015 0.000 0.213 47 K C -0.442 176.154 176.600 -0.008 0.000 0.942 47 K CA 3.213 59.491 56.287 -0.014 0.000 0.932 47 K CB 0.154 32.647 32.500 -0.012 0.000 1.087 47 K HN -0.136 8.096 8.250 -0.031 0.000 0.504 48 S N -3.920 111.776 115.700 -0.007 0.000 2.740 48 S HA 0.166 4.634 4.470 -0.003 0.000 0.300 48 S C 0.580 175.179 174.600 -0.003 0.000 1.147 48 S CA -1.552 56.646 58.200 -0.003 0.000 0.871 48 S CB 2.290 65.489 63.200 -0.002 0.000 1.173 48 S HN -0.234 8.060 8.310 -0.008 0.011 0.510 49 K N 0.644 121.044 120.400 -0.001 0.000 2.277 49 K HA -0.289 4.031 4.320 -0.000 0.000 0.206 49 K C -0.746 175.855 176.600 0.001 0.000 1.044 49 K CA 2.553 58.840 56.287 -0.000 0.000 0.932 49 K CB -0.280 32.220 32.500 0.001 0.000 0.726 49 K HN 0.561 8.810 8.250 -0.001 0.000 0.473 50 D N -4.998 115.402 120.400 0.000 0.000 3.784 50 D HA 0.078 4.719 4.640 0.003 0.000 0.261 50 D C -1.441 174.859 176.300 -0.000 0.000 1.391 50 D CA -0.357 53.644 54.000 0.002 0.000 0.797 50 D CB -0.106 40.696 40.800 0.004 0.000 1.391 50 D HN -0.509 7.800 8.370 -0.001 0.061 0.734 51 S N 0.235 115.934 115.700 -0.002 0.000 2.401 51 S HA 0.209 4.677 4.470 -0.004 0.000 0.249 51 S C -0.099 174.498 174.600 -0.005 0.000 1.237 51 S CA -0.531 57.666 58.200 -0.005 0.000 1.000 51 S CB 0.860 64.055 63.200 -0.007 0.000 1.013 51 S HN -0.577 7.731 8.310 -0.003 0.000 0.494 52 S N -0.695 115.000 115.700 -0.008 0.000 3.101 52 S HA 0.043 4.508 4.470 -0.008 0.000 0.252 52 S C -2.425 172.167 174.600 -0.013 0.000 0.920 52 S CA 0.182 58.376 58.200 -0.010 0.000 1.158 52 S CB 1.126 64.320 63.200 -0.011 0.000 1.125 52 S HN 0.062 8.367 8.310 -0.009 0.000 0.608 53 E N 0.131 120.321 120.200 -0.016 0.000 2.347 53 E HA 0.297 4.981 4.350 -0.021 -0.347 0.285 53 E C -2.130 174.452 176.600 -0.031 0.000 0.925 53 E CA -1.274 55.113 56.400 -0.021 0.000 0.779 53 E CB 2.285 31.975 29.700 -0.016 0.000 1.233 53 E HN -0.784 7.567 8.360 -0.015 0.000 0.414 54 c N 4.636 123.207 118.600 -0.048 0.000 2.295 54 c HA 0.476 5.189 4.570 -0.061 -0.180 0.331 54 c C -0.697 173.317 174.090 -0.127 0.000 1.280 54 c CA -0.619 55.664 56.329 -0.078 0.000 1.746 54 c CB -0.692 41.768 42.510 -0.084 0.000 2.328 54 c HN 0.117 8.387 8.230 -0.045 -0.066 0.521 55 V N 0.121 119.965 119.914 -0.117 0.000 2.850 55 V HA 0.369 4.406 4.120 -0.138 0.000 0.315 55 V C -1.460 174.531 176.094 -0.172 0.000 1.064 55 V CA -3.116 59.113 62.300 -0.119 0.000 0.979 55 V CB 3.016 34.824 31.823 -0.025 0.000 1.039 55 V HN 0.552 8.693 8.190 -0.082 0.000 0.452 56 H N 1.495 120.567 119.070 0.004 0.000 2.607 56 H HA 0.342 5.034 4.556 0.003 -0.134 0.367 56 H C 0.424 175.753 175.328 0.003 0.000 1.181 56 H CA -0.254 55.796 56.048 0.003 0.000 1.402 56 H CB 0.007 29.770 29.762 0.003 0.000 1.474 56 H HN 0.258 8.579 8.280 0.068 0.000 0.596 57 P HA -0.166 4.280 4.420 0.044 0.000 0.218 57 P C 1.109 178.446 177.300 0.062 0.000 1.148 57 P CA 2.458 65.597 63.100 0.066 0.000 0.822 57 P CB 0.005 31.737 31.700 0.053 0.000 0.784 58 S N -3.314 112.434 115.700 0.080 0.000 2.447 58 S HA -0.189 4.299 4.470 0.029 0.000 0.233 58 S C 0.749 175.377 174.600 0.046 0.000 1.006 58 S CA 2.367 60.594 58.200 0.045 0.000 0.957 58 S CB -0.729 62.481 63.200 0.018 0.000 0.773 58 S HN 0.353 8.706 8.310 0.120 0.029 0.507 59 K N 0.527 120.971 120.400 0.074 0.000 2.078 59 K HA -0.024 4.322 4.320 0.043 0.000 0.203 59 K C 1.037 177.660 176.600 0.038 0.000 1.043 59 K CA 0.489 56.810 56.287 0.057 0.000 0.960 59 K CB 0.574 33.121 32.500 0.077 0.000 0.761 59 K HN -0.607 7.546 8.250 0.112 0.164 0.448 60 c N 0.000 118.623 118.600 0.038 0.000 2.653 60 c HA 0.000 4.581 4.570 0.018 0.000 0.325 60 c CA 0.000 56.343 56.329 0.023 0.000 1.963 60 c CB 0.000 42.522 42.510 0.020 0.000 2.134 60 c HN 0.000 8.261 8.230 0.052 0.000 0.568