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 2egm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTPG RGSRVTDQGI CPKHQEALKL FCEVDEEAIC VVCRESRSHK DATA SEQUENCE QHSVVPL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.658 117.358 115.700 -0.000 0.000 2.722 2 S HA 0.389 4.858 4.470 -0.000 0.000 0.292 2 S C -1.154 173.446 174.600 -0.000 0.000 1.135 2 S CA -0.428 57.772 58.200 -0.000 0.000 1.003 2 S CB 2.503 65.703 63.200 -0.000 0.000 1.067 2 S HN 0.044 8.354 8.310 -0.000 0.000 0.546 3 S N 1.093 116.793 115.700 -0.000 0.000 2.533 3 S HA 0.036 4.506 4.470 -0.000 0.000 0.271 3 S C 0.379 174.979 174.600 -0.000 0.000 1.143 3 S CA 0.651 58.851 58.200 -0.000 0.000 0.891 3 S CB 1.052 64.252 63.200 -0.000 0.000 1.105 3 S HN -0.040 8.270 8.310 -0.000 0.000 0.468 4 G N 4.051 112.850 108.800 -0.000 0.000 3.197 4 G HA2 0.108 4.068 3.960 -0.000 0.000 0.257 4 G HA3 0.108 4.068 3.960 -0.000 0.000 0.257 4 G C 0.220 175.120 174.900 -0.001 0.000 0.835 4 G CA -0.449 44.650 45.100 -0.000 0.000 2.001 4 G HN 0.493 8.783 8.290 -0.000 0.000 0.625 5 S N 1.934 117.634 115.700 -0.001 0.000 3.122 5 S HA -0.144 4.325 4.470 -0.001 0.000 0.249 5 S C -0.564 174.035 174.600 -0.001 0.000 1.334 5 S CA -0.103 58.096 58.200 -0.001 0.000 1.251 5 S CB -0.751 62.449 63.200 -0.001 0.000 1.034 5 S HN 0.042 8.276 8.310 -0.001 0.076 0.478 6 S N 1.714 117.413 115.700 -0.001 0.000 2.478 6 S HA 0.247 4.716 4.470 -0.001 0.000 0.312 6 S C -0.823 173.777 174.600 -0.001 0.000 1.094 6 S CA -0.057 58.143 58.200 -0.001 0.000 1.081 6 S CB 1.276 64.475 63.200 -0.001 0.000 1.007 6 S HN -0.423 7.771 8.310 -0.001 0.115 0.475 7 G N 3.595 112.394 108.800 -0.001 0.000 2.576 7 G HA2 0.105 4.064 3.960 -0.001 0.000 0.290 7 G HA3 0.105 4.064 3.960 -0.001 0.000 0.290 7 G C -1.529 173.370 174.900 -0.001 0.000 1.442 7 G CA 0.231 45.330 45.100 -0.001 0.000 0.792 7 G HN -0.130 8.159 8.290 -0.001 0.000 0.491 8 T N 1.141 115.695 114.554 -0.001 0.000 2.859 8 T HA 0.260 4.609 4.350 -0.001 0.000 0.281 8 T C -1.602 173.097 174.700 -0.002 0.000 1.005 8 T CA -2.073 60.026 62.100 -0.001 0.000 1.025 8 T CB 1.245 70.113 68.868 -0.001 0.000 0.977 8 T HN -0.077 8.162 8.240 -0.001 0.000 0.458 9 P HA 0.103 4.521 4.420 -0.003 0.000 0.271 9 P C -0.632 176.667 177.300 -0.003 0.000 1.218 9 P CA -0.643 62.455 63.100 -0.003 0.000 0.780 9 P CB 0.785 32.483 31.700 -0.003 0.000 0.901 10 G N 2.684 111.482 108.800 -0.004 0.000 2.428 10 G HA2 0.246 4.204 3.960 -0.003 0.000 0.320 10 G HA3 0.246 4.204 3.960 -0.005 0.000 0.320 10 G C -0.562 174.335 174.900 -0.005 0.000 1.098 10 G CA -0.374 44.724 45.100 -0.004 0.000 0.984 10 G HN 0.145 8.433 8.290 -0.004 0.000 0.444 11 R N 5.171 125.669 120.500 -0.004 0.000 2.549 11 R HA 0.048 4.385 4.340 -0.005 0.000 0.259 11 R C 0.481 176.778 176.300 -0.005 0.000 1.095 11 R CA -0.649 55.449 56.100 -0.004 0.000 1.148 11 R CB 0.372 30.670 30.300 -0.003 0.000 1.181 11 R HN -0.115 8.153 8.270 -0.003 0.000 0.571 12 G N 1.160 109.957 108.800 -0.005 0.000 3.145 12 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.195 12 G HA3 -0.168 3.789 3.960 -0.006 0.000 0.195 12 G C -0.741 174.155 174.900 -0.007 0.000 2.278 12 G CA -0.288 44.809 45.100 -0.005 0.000 1.441 12 G HN 0.214 8.501 8.290 -0.005 0.000 0.452 13 S N -0.281 115.414 115.700 -0.008 0.000 3.706 13 S HA -0.253 4.210 4.470 -0.011 0.000 0.363 13 S C -1.209 173.385 174.600 -0.010 0.000 0.999 13 S CA 0.698 58.892 58.200 -0.010 0.000 1.143 13 S CB -1.230 61.965 63.200 -0.008 0.000 0.902 13 S HN 0.255 8.560 8.310 -0.009 0.000 0.476 14 R N -1.771 118.723 120.500 -0.011 0.000 2.561 14 R HA 0.213 4.546 4.340 -0.012 0.000 0.266 14 R C -1.597 174.695 176.300 -0.013 0.000 1.091 14 R CA -1.025 55.069 56.100 -0.011 0.000 0.927 14 R CB 0.911 31.206 30.300 -0.007 0.000 1.240 14 R HN -0.452 7.811 8.270 -0.011 0.000 0.449 15 V N 3.124 123.029 119.914 -0.016 0.000 2.843 15 V HA -0.079 4.026 4.120 -0.024 0.000 0.305 15 V C -0.787 175.300 176.094 -0.011 0.000 1.065 15 V CA 0.311 62.599 62.300 -0.019 0.000 1.116 15 V CB 1.079 32.888 31.823 -0.024 0.000 0.968 15 V HN 0.161 8.341 8.190 -0.015 0.000 0.487 16 T N 4.443 118.991 114.554 -0.010 0.000 3.016 16 T HA 0.115 4.466 4.350 0.001 0.000 0.271 16 T C 0.228 174.932 174.700 0.007 0.000 0.968 16 T CA 0.591 62.691 62.100 -0.001 0.000 0.891 16 T CB 0.965 69.833 68.868 -0.000 0.000 1.149 16 T HN -0.001 8.230 8.240 -0.016 0.000 0.524 17 D N 0.618 121.020 120.400 0.004 0.000 2.344 17 D HA 0.065 4.726 4.640 0.034 0.000 0.242 17 D C -0.419 175.904 176.300 0.037 0.000 1.159 17 D CA -0.223 53.791 54.000 0.024 0.000 0.859 17 D CB 0.161 40.969 40.800 0.013 0.000 0.925 17 D HN -0.105 8.259 8.370 -0.010 0.000 0.510 18 Q N -3.094 116.720 119.800 0.024 0.000 2.144 18 Q HA 0.195 4.558 4.340 0.039 0.000 0.305 18 Q C 0.399 176.412 176.000 0.021 0.000 0.876 18 Q CA -1.102 54.717 55.803 0.026 0.000 1.130 18 Q CB 0.653 29.401 28.738 0.017 0.000 1.267 18 Q HN -0.327 7.822 8.270 0.015 0.130 0.433 19 G N 1.105 109.919 108.800 0.022 0.000 2.587 19 G HA2 -0.058 3.910 3.960 0.014 0.000 0.197 19 G HA3 -0.058 3.912 3.960 0.017 0.000 0.197 19 G C -1.810 173.102 174.900 0.020 0.000 1.540 19 G CA 0.083 45.194 45.100 0.018 0.000 0.910 19 G HN -0.367 7.939 8.290 0.026 0.000 0.437 20 I N -2.591 117.991 120.570 0.021 0.000 2.752 20 I HA 0.112 4.298 4.170 0.027 0.000 0.295 20 I C -1.020 175.112 176.117 0.024 0.000 1.219 20 I CA -2.703 58.611 61.300 0.024 0.000 1.030 20 I CB 3.369 41.381 38.000 0.020 0.000 1.259 20 I HN -0.603 7.619 8.210 0.020 0.000 0.423 21 C N 7.815 127.136 119.300 0.035 0.000 2.624 21 C HA 0.304 4.777 4.460 0.023 0.000 0.397 21 C C -0.340 174.654 174.990 0.006 0.000 1.331 21 C CA -2.528 56.510 59.018 0.033 0.000 1.716 21 C CB -0.146 27.645 27.740 0.086 0.000 2.452 21 C HN 0.402 8.658 8.230 0.044 0.000 0.586 22 P HA -0.028 4.381 4.420 -0.018 0.000 0.244 22 P C -1.148 176.109 177.300 -0.072 0.000 1.211 22 P CA 1.225 64.308 63.100 -0.029 0.000 0.760 22 P CB -0.443 31.245 31.700 -0.020 0.000 0.961 23 K N -3.292 117.028 120.400 -0.132 0.000 2.273 23 K HA -0.012 4.177 4.320 -0.218 0.000 0.206 23 K C 0.701 177.074 176.600 -0.379 0.000 1.072 23 K CA 1.133 57.235 56.287 -0.308 0.000 0.953 23 K CB 1.085 33.293 32.500 -0.487 0.000 1.043 23 K HN -0.432 7.635 8.250 -0.094 0.128 0.477 24 H N -3.470 115.605 119.070 0.009 0.000 2.740 24 H HA 0.209 4.769 4.556 0.007 0.000 0.265 24 H C -0.616 174.715 175.328 0.004 0.000 0.978 24 H CA -0.459 55.593 56.048 0.006 0.000 1.198 24 H CB 1.261 31.027 29.762 0.006 0.000 1.467 24 H HN -0.709 7.482 8.280 -0.147 0.000 0.511 25 Q N -1.897 117.954 119.800 0.084 0.000 2.464 25 Q HA -0.316 4.172 4.340 0.037 -0.126 0.304 25 Q C -1.668 174.369 176.000 0.062 0.000 1.401 25 Q CA 1.024 56.859 55.803 0.054 0.000 0.806 25 Q CB -2.234 26.525 28.738 0.035 0.000 1.134 25 Q HN 0.059 8.262 8.270 0.050 0.097 0.411 26 E N -2.058 118.187 120.200 0.073 0.000 2.222 26 E HA 0.144 4.517 4.350 0.039 0.000 0.267 26 E C -0.815 175.806 176.600 0.036 0.000 0.884 26 E CA -1.525 54.905 56.400 0.050 0.000 0.764 26 E CB 2.803 32.530 29.700 0.045 0.000 1.169 26 E HN -0.325 8.090 8.360 0.092 0.000 0.413 27 A N 5.250 128.084 122.820 0.024 0.000 2.581 27 A HA -0.179 4.302 4.320 0.021 -0.149 0.257 27 A C 0.001 177.598 177.584 0.022 0.000 1.022 27 A CA 0.807 52.856 52.037 0.020 0.000 0.812 27 A CB -0.077 18.931 19.000 0.014 0.000 0.918 27 A HN 0.510 8.673 8.150 0.021 0.000 0.516 28 L N 4.327 125.566 121.223 0.026 0.000 2.565 28 L HA -0.143 4.341 4.340 0.027 -0.127 0.275 28 L C 0.517 177.405 176.870 0.030 0.000 1.137 28 L CA 0.800 55.658 54.840 0.030 0.000 0.915 28 L CB -0.518 41.563 42.059 0.037 0.000 1.232 28 L HN -0.271 7.974 8.230 0.025 0.000 0.473 29 K N 1.577 121.994 120.400 0.028 0.000 2.592 29 K HA 0.175 4.513 4.320 0.030 0.000 0.203 29 K C -1.353 175.271 176.600 0.039 0.000 1.070 29 K CA -0.650 55.654 56.287 0.029 0.000 1.062 29 K CB 0.614 33.124 32.500 0.018 0.000 0.814 29 K HN 0.183 8.446 8.250 0.022 0.000 0.502 30 L N -1.718 119.538 121.223 0.055 0.000 2.518 30 L HA 0.586 5.228 4.340 0.087 -0.250 0.257 30 L C -2.584 174.367 176.870 0.135 0.000 0.980 30 L CA -0.424 54.460 54.840 0.073 0.000 0.837 30 L CB 5.082 47.157 42.059 0.027 0.000 1.410 30 L HN -0.624 7.576 8.230 0.053 0.062 0.410 31 F N 1.994 121.933 119.950 -0.018 0.000 2.539 31 F HA 0.537 5.042 4.527 -0.036 0.000 0.328 31 F C -1.891 173.908 175.800 -0.001 0.000 1.148 31 F CA -1.656 56.333 58.000 -0.019 0.000 0.940 31 F CB 3.424 42.419 39.000 -0.009 0.000 1.194 31 F HN 0.881 9.192 8.300 0.199 0.108 0.438 32 C N 10.101 129.038 119.300 -0.605 0.000 2.663 32 C HA -0.106 4.276 4.460 -0.129 0.000 0.398 32 C C 0.385 175.097 174.990 -0.465 0.000 1.356 32 C CA 0.408 59.198 59.018 -0.380 0.000 1.629 32 C CB -0.927 26.679 27.740 -0.222 0.000 2.402 32 C HN 0.626 8.441 8.230 -0.692 0.000 0.598 33 E N 9.372 129.508 120.200 -0.106 0.000 2.494 33 E HA -0.125 4.286 4.350 0.101 0.000 0.193 33 E C -0.224 176.359 176.600 -0.029 0.000 1.074 33 E CA 1.720 58.131 56.400 0.019 0.000 0.867 33 E CB -0.137 29.621 29.700 0.097 0.000 0.924 33 E HN 0.333 8.682 8.360 -0.019 0.000 0.502 34 V N -2.164 117.689 119.914 -0.101 0.000 3.307 34 V HA -0.055 4.000 4.120 -0.109 0.000 0.244 34 V C 0.373 176.354 176.094 -0.188 0.000 1.196 34 V CA 1.600 63.803 62.300 -0.161 0.000 1.132 34 V CB 1.187 32.820 31.823 -0.316 0.000 0.875 34 V HN -0.634 7.376 8.190 -0.119 0.109 0.468 35 D N -0.372 119.920 120.400 -0.180 0.000 2.423 35 D HA 0.104 4.676 4.640 -0.113 0.000 0.208 35 D C -0.635 175.580 176.300 -0.140 0.000 1.068 35 D CA 0.360 54.283 54.000 -0.127 0.000 0.860 35 D CB 1.212 41.999 40.800 -0.022 0.000 0.992 35 D HN -0.669 7.589 8.370 -0.187 0.000 0.504 36 E N -4.509 115.518 120.200 -0.288 0.000 2.340 36 E HA -0.446 3.748 4.350 -0.370 -0.067 0.240 36 E C -2.102 174.374 176.600 -0.207 0.000 1.154 36 E CA 1.197 57.482 56.400 -0.192 0.000 0.717 36 E CB -2.480 27.306 29.700 0.144 0.000 1.250 36 E HN -0.070 8.068 8.360 -0.369 0.000 0.386 37 E N -5.692 114.105 120.200 -0.672 0.000 2.290 37 E HA 0.306 4.730 4.350 0.123 0.000 0.274 37 E C -1.609 174.820 176.600 -0.285 0.000 0.889 37 E CA -2.474 53.797 56.400 -0.214 0.000 0.760 37 E CB 3.355 32.998 29.700 -0.095 0.000 1.206 37 E HN -0.857 6.888 8.360 -1.026 0.000 0.419 38 A N 5.038 127.940 122.820 0.136 0.000 2.540 38 A HA 0.039 4.655 4.320 0.304 -0.114 0.239 38 A C -0.482 177.085 177.584 -0.028 0.000 1.061 38 A CA 0.953 53.091 52.037 0.168 0.000 0.758 38 A CB 0.494 19.610 19.000 0.193 0.000 0.991 38 A HN 0.452 8.753 8.150 0.252 0.000 0.502 39 I N -4.994 115.543 120.570 -0.054 0.000 3.264 39 I HA 0.584 4.702 4.170 -0.087 0.000 0.315 39 I C -1.747 174.351 176.117 -0.031 0.000 1.154 39 I CA -2.799 58.436 61.300 -0.108 0.000 0.962 39 I CB 3.380 41.204 38.000 -0.293 0.000 1.265 39 I HN 0.595 8.699 8.210 0.005 0.109 0.463 40 C N -3.131 116.162 119.300 -0.012 0.000 2.531 40 C HA 0.510 4.974 4.460 0.007 0.000 0.369 40 C C 1.414 176.388 174.990 -0.027 0.000 1.258 40 C CA -2.784 56.237 59.018 0.004 0.000 1.876 40 C CB 2.610 30.376 27.740 0.042 0.000 2.256 40 C HN 0.206 8.432 8.230 -0.005 0.000 0.510 41 V N -1.450 118.446 119.914 -0.030 0.000 2.324 41 V HA -0.484 3.616 4.120 -0.034 0.000 0.250 41 V C 1.042 177.080 176.094 -0.092 0.000 1.060 41 V CA 4.252 66.525 62.300 -0.046 0.000 1.042 41 V CB -0.672 31.129 31.823 -0.036 0.000 0.650 41 V HN 0.521 8.702 8.190 -0.015 0.000 0.450 42 V N -0.326 119.492 119.914 -0.160 0.000 2.295 42 V HA -0.448 3.522 4.120 -0.249 0.000 0.246 42 V C 1.654 177.551 176.094 -0.330 0.000 1.049 42 V CA 3.730 65.827 62.300 -0.338 0.000 1.024 42 V CB -0.626 30.791 31.823 -0.676 0.000 0.648 42 V HN -0.534 7.576 8.190 -0.124 0.005 0.447 43 C N -1.372 117.809 119.300 -0.200 0.000 2.398 43 C HA -0.440 4.106 4.460 0.143 0.000 0.276 43 C C 1.787 176.801 174.990 0.040 0.000 1.222 43 C CA 4.107 63.143 59.018 0.029 0.000 1.746 43 C CB -1.981 25.783 27.740 0.041 0.000 2.039 43 C HN -0.717 7.426 8.230 -0.145 0.000 0.470 44 R N -0.190 120.300 120.500 -0.017 0.000 2.096 44 R HA -0.385 3.982 4.340 0.044 0.000 0.240 44 R C 2.131 178.423 176.300 -0.013 0.000 1.139 44 R CA 2.907 59.008 56.100 0.002 0.000 0.952 44 R CB -0.446 29.846 30.300 -0.014 0.000 0.854 44 R HN -0.206 8.036 8.270 -0.047 0.000 0.436 45 E N -2.351 117.823 120.200 -0.044 0.000 2.204 45 E HA -0.257 4.070 4.350 -0.040 0.000 0.195 45 E C 0.865 177.435 176.600 -0.050 0.000 0.990 45 E CA 1.908 58.278 56.400 -0.050 0.000 0.821 45 E CB -0.070 29.590 29.700 -0.066 0.000 0.750 45 E HN -0.510 7.812 8.360 -0.062 0.000 0.477 46 S N -0.711 114.962 115.700 -0.045 0.000 2.516 46 S HA -0.097 4.353 4.470 -0.033 0.000 0.282 46 S C 0.565 175.135 174.600 -0.050 0.000 1.286 46 S CA -0.759 57.426 58.200 -0.025 0.000 1.066 46 S CB 0.522 63.742 63.200 0.033 0.000 0.884 46 S HN -0.259 7.878 8.310 -0.050 0.143 0.491 47 R N 6.982 127.443 120.500 -0.066 0.000 2.228 47 R HA -0.430 3.842 4.340 -0.114 0.000 0.259 47 R C 1.328 177.508 176.300 -0.201 0.000 1.183 47 R CA 3.001 59.035 56.100 -0.110 0.000 1.002 47 R CB -0.793 29.461 30.300 -0.078 0.000 0.879 47 R HN 0.681 8.923 8.270 -0.046 0.000 0.467 48 S N 0.355 115.948 115.700 -0.178 0.000 2.359 48 S HA -0.223 4.077 4.470 -0.284 0.000 0.223 48 S C 1.054 175.237 174.600 -0.695 0.000 1.039 48 S CA 2.754 60.757 58.200 -0.328 0.000 1.042 48 S CB -0.107 62.972 63.200 -0.203 0.000 0.915 48 S HN 0.029 8.231 8.310 -0.089 0.055 0.439 49 H N -3.817 115.087 119.070 -0.277 0.000 2.512 49 H HA 0.396 4.489 4.556 -0.771 0.000 0.276 49 H C 0.770 175.926 175.328 -0.288 0.000 1.126 49 H CA -1.013 54.833 56.048 -0.337 0.000 1.060 49 H CB 0.364 30.105 29.762 -0.035 0.000 1.646 49 H HN -0.176 8.063 8.280 -0.068 0.000 0.571 50 K N 1.691 121.958 120.400 -0.223 0.000 2.044 50 K HA -0.057 4.408 4.320 -0.059 -0.181 0.204 50 K C 1.365 177.895 176.600 -0.117 0.000 1.049 50 K CA 1.922 58.136 56.287 -0.122 0.000 0.945 50 K CB 0.011 32.450 32.500 -0.102 0.000 0.724 50 K HN -0.425 7.444 8.250 -0.295 0.204 0.440 51 Q N -3.537 116.145 119.800 -0.197 0.000 2.297 51 Q HA -0.192 4.130 4.340 -0.030 0.000 0.204 51 Q C 0.301 176.336 176.000 0.059 0.000 0.962 51 Q CA 1.711 57.473 55.803 -0.069 0.000 0.879 51 Q CB 0.408 29.118 28.738 -0.047 0.000 0.947 51 Q HN -0.521 7.555 8.270 -0.323 0.000 0.462 52 H N -1.182 117.892 119.070 0.007 0.000 2.683 52 H HA 0.041 4.599 4.556 0.004 0.000 0.339 52 H C -0.623 174.717 175.328 0.021 0.000 1.081 52 H CA -1.983 54.074 56.048 0.015 0.000 1.432 52 H CB 0.816 30.598 29.762 0.033 0.000 1.462 52 H HN -0.312 7.625 8.280 -0.351 0.133 0.557 53 S N 3.184 118.969 115.700 0.142 0.000 2.686 53 S HA -0.068 4.445 4.470 0.073 0.000 0.324 53 S C -0.724 173.924 174.600 0.081 0.000 1.172 53 S CA 0.461 58.712 58.200 0.086 0.000 1.127 53 S CB -0.808 62.430 63.200 0.064 0.000 1.338 53 S HN 0.347 8.736 8.310 0.132 0.000 0.547 54 V N 7.636 127.594 119.914 0.073 0.000 2.607 54 V HA -0.019 4.271 4.120 0.050 -0.140 0.289 54 V C -0.262 175.872 176.094 0.067 0.000 1.053 54 V CA -0.372 61.963 62.300 0.058 0.000 0.996 54 V CB 1.096 32.943 31.823 0.039 0.000 0.995 54 V HN -0.302 7.929 8.190 0.069 0.000 0.476 55 V N 1.947 121.918 119.914 0.096 0.000 2.864 55 V HA 0.668 4.828 4.120 0.067 0.000 0.314 55 V C -2.422 173.728 176.094 0.094 0.000 1.073 55 V CA -4.415 57.941 62.300 0.094 0.000 0.956 55 V CB 2.385 34.274 31.823 0.111 0.000 1.023 55 V HN 0.301 8.564 8.190 0.121 0.000 0.435 56 P HA 0.188 4.833 4.420 0.048 -0.195 0.269 56 P C -0.609 176.720 177.300 0.048 0.000 1.263 56 P CA -0.711 62.419 63.100 0.049 0.000 0.813 56 P CB -0.420 31.298 31.700 0.030 0.000 0.868 57 L N 0.000 121.259 121.223 0.061 0.000 2.949 57 L HA 0.000 4.358 4.340 0.030 0.000 0.249 57 L CA 0.000 54.862 54.840 0.037 0.000 0.813 57 L CB 0.000 42.087 42.059 0.046 0.000 0.961 57 L HN 0.000 8.249 8.230 0.073 0.025 0.502