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 1bu1_1_C DATA FIRST_RESID 81 DATA SEQUENCE IIVVALYDYE AIHHEDLSFQ KGDQMVVLEE SGEWWKARSL ATRKEGYIPS DATA SEQUENCE NYVARV 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 81 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 81 I C 0.000 176.095 176.117 -0.036 0.000 1.063 81 I CA 0.000 61.268 61.300 -0.053 0.000 1.566 81 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 82 I N 3.413 123.971 120.570 -0.020 0.000 2.493 82 I HA 0.941 5.116 4.170 0.007 0.000 0.298 82 I C -0.563 175.556 176.117 0.003 0.000 0.998 82 I CA -0.645 60.648 61.300 -0.012 0.000 1.137 82 I CB 1.876 39.865 38.000 -0.017 0.000 1.310 82 I HN 0.560 8.770 8.210 -0.000 0.000 0.445 83 V N 4.195 124.110 119.914 0.002 0.000 3.046 83 V HA 0.824 4.948 4.120 0.007 0.000 0.316 83 V C -0.822 175.242 176.094 -0.051 0.000 1.104 83 V CA -0.858 61.443 62.300 0.001 0.000 1.006 83 V CB 1.472 33.323 31.823 0.047 0.000 1.058 83 V HN 0.883 9.073 8.190 -0.000 0.000 0.440 84 V N 1.900 121.774 119.914 -0.066 0.000 2.588 84 V HA 0.882 5.006 4.120 0.007 0.000 0.304 84 V C 0.478 176.499 176.094 -0.122 0.000 1.042 84 V CA 0.007 62.256 62.300 -0.085 0.000 0.877 84 V CB 1.356 33.146 31.823 -0.056 0.000 0.996 84 V HN 1.833 10.024 8.190 -0.000 0.000 0.425 85 A N 6.263 129.004 122.820 -0.132 0.000 2.492 85 A HA 0.441 4.766 4.320 0.007 0.000 0.254 85 A C 0.789 178.324 177.584 -0.082 0.000 1.091 85 A CA -0.046 51.937 52.037 -0.090 0.000 0.768 85 A CB 0.162 19.195 19.000 0.055 0.000 1.028 85 A HN 1.046 9.196 8.150 -0.000 0.000 0.498 86 L N 1.474 122.554 121.223 -0.238 0.000 2.307 86 L HA 0.108 4.452 4.340 0.007 0.000 0.211 86 L C -0.275 176.151 176.870 -0.741 0.000 1.099 86 L CA 0.685 55.159 54.840 -0.610 0.000 0.816 86 L CB -0.319 41.121 42.059 -1.031 0.000 0.952 86 L HN 0.781 9.011 8.230 -0.000 0.000 0.455 87 Y N -2.132 118.279 120.300 0.184 0.000 2.615 87 Y HA 0.377 4.915 4.550 -0.020 0.000 0.341 87 Y C -0.507 175.590 175.900 0.328 0.000 1.089 87 Y CA -2.100 56.104 58.100 0.173 0.000 1.049 87 Y CB 0.406 38.863 38.460 -0.006 0.000 1.296 87 Y HN -0.231 8.049 8.280 -0.000 0.000 0.470 88 D N 0.708 121.329 120.400 0.369 0.000 2.382 88 D HA 0.159 4.804 4.640 0.007 0.000 0.245 88 D C -1.287 175.103 176.300 0.150 0.000 1.120 88 D CA 0.518 54.639 54.000 0.201 0.000 0.890 88 D CB 0.644 41.513 40.800 0.116 0.000 1.201 88 D HN 0.519 8.889 8.370 -0.000 0.000 0.433 89 Y N 0.896 120.946 120.300 -0.416 0.000 2.421 89 Y HA 0.225 4.779 4.550 0.006 0.000 0.339 89 Y C -1.002 174.613 175.900 -0.474 0.000 0.996 89 Y CA -0.762 56.962 58.100 -0.627 0.000 1.046 89 Y CB 1.490 39.081 38.460 -1.448 0.000 1.226 89 Y HN 0.103 8.383 8.280 -0.000 0.000 0.445 90 E N 4.354 123.986 120.200 -0.947 0.000 2.134 90 E HA 0.476 4.831 4.350 0.007 0.000 0.278 90 E C -0.623 175.422 176.600 -0.926 0.000 0.959 90 E CA -0.516 55.481 56.400 -0.673 0.000 0.783 90 E CB 1.615 31.076 29.700 -0.398 0.000 1.095 90 E HN 0.808 9.168 8.360 -0.000 0.000 0.399 91 A N 3.975 126.526 122.820 -0.448 0.000 2.546 91 A HA 0.064 4.389 4.320 0.007 0.000 0.243 91 A C 1.256 178.717 177.584 -0.205 0.000 1.063 91 A CA 0.307 52.225 52.037 -0.197 0.000 0.757 91 A CB -0.268 18.735 19.000 0.006 0.000 0.991 91 A HN 0.769 8.919 8.150 -0.000 0.000 0.503 92 I N -0.509 119.950 120.570 -0.185 0.000 3.445 92 I HA 0.193 4.367 4.170 0.007 0.000 0.288 92 I C 0.825 176.930 176.117 -0.019 0.000 1.198 92 I CA -0.144 61.073 61.300 -0.138 0.000 1.417 92 I CB -0.342 37.578 38.000 -0.135 0.000 1.205 92 I HN 0.627 8.837 8.210 -0.000 0.000 0.448 93 H N 0.037 119.123 119.070 0.027 0.000 2.560 93 H HA 0.278 4.839 4.556 0.008 0.000 0.266 93 H C 0.475 175.864 175.328 0.102 0.000 1.585 93 H CA 0.094 56.148 56.048 0.011 0.000 1.570 93 H CB -0.024 29.692 29.762 -0.076 0.000 1.687 93 H HN 0.187 8.467 8.280 -0.000 0.000 0.837 94 H N -0.651 118.505 119.070 0.143 0.000 2.729 94 H HA 0.122 4.682 4.556 0.007 0.000 0.263 94 H C 1.286 176.674 175.328 0.100 0.000 0.961 94 H CA 0.384 56.481 56.048 0.081 0.000 1.217 94 H CB 0.733 30.521 29.762 0.044 0.000 1.447 94 H HN 0.433 8.713 8.280 -0.000 0.000 0.496 95 E N 0.639 120.943 120.200 0.174 0.000 2.190 95 E HA -0.009 4.345 4.350 0.007 0.000 0.191 95 E C 0.108 176.858 176.600 0.250 0.000 0.978 95 E CA 0.415 56.912 56.400 0.160 0.000 0.839 95 E CB 0.036 29.817 29.700 0.134 0.000 0.787 95 E HN 0.657 9.017 8.360 -0.000 0.000 0.473 96 D N 0.572 121.114 120.400 0.237 0.000 2.360 96 D HA 0.183 4.827 4.640 0.007 0.000 0.242 96 D C -0.029 176.427 176.300 0.261 0.000 1.184 96 D CA -0.477 53.691 54.000 0.279 0.000 0.930 96 D CB 0.936 41.857 40.800 0.202 0.000 1.161 96 D HN -0.146 8.224 8.370 -0.000 0.000 0.447 97 L N 0.032 121.456 121.223 0.334 0.000 2.331 97 L HA 0.485 4.829 4.340 0.007 0.000 0.275 97 L C -0.522 176.592 176.870 0.408 0.000 1.022 97 L CA -0.354 54.671 54.840 0.308 0.000 0.812 97 L CB 1.930 44.159 42.059 0.282 0.000 1.257 97 L HN 0.416 8.646 8.230 -0.000 0.000 0.435 98 S N 3.783 119.642 115.700 0.265 0.000 2.508 98 S HA 0.784 5.258 4.470 0.007 0.000 0.284 98 S C -0.919 173.839 174.600 0.263 0.000 1.192 98 S CA -0.290 57.996 58.200 0.144 0.000 1.070 98 S CB 0.504 63.722 63.200 0.029 0.000 1.004 98 S HN 0.460 8.770 8.310 -0.000 0.000 0.493 99 F N 0.032 120.084 119.950 0.170 0.000 2.685 99 F HA 0.665 5.193 4.527 0.002 0.000 0.315 99 F C -0.770 175.109 175.800 0.131 0.000 1.126 99 F CA -1.253 56.822 58.000 0.125 0.000 0.950 99 F CB 1.007 40.074 39.000 0.111 0.000 1.360 99 F HN 0.313 8.613 8.300 -0.000 0.000 0.469 100 Q N 0.807 120.838 119.800 0.385 0.000 2.351 100 Q HA 0.326 4.670 4.340 0.007 0.000 0.273 100 Q C -1.148 175.031 176.000 0.298 0.000 1.077 100 Q CA -1.431 54.527 55.803 0.259 0.000 0.843 100 Q CB 2.710 31.538 28.738 0.150 0.000 1.367 100 Q HN 0.697 8.967 8.270 -0.000 0.000 0.449 101 K N 0.020 120.555 120.400 0.225 0.000 2.491 101 K HA 0.041 4.366 4.320 0.007 0.000 0.279 101 K C 0.642 177.299 176.600 0.096 0.000 1.026 101 K CA 1.455 57.836 56.287 0.157 0.000 1.070 101 K CB -0.260 32.311 32.500 0.119 0.000 0.887 101 K HN 0.823 9.073 8.250 -0.000 0.000 0.481 102 G N 3.114 111.946 108.800 0.052 0.000 2.234 102 G HA2 -0.214 3.751 3.960 0.007 0.000 0.235 102 G HA3 -0.214 3.751 3.960 0.007 0.000 0.235 102 G C -0.391 174.523 174.900 0.022 0.000 0.997 102 G CA 0.078 45.192 45.100 0.023 0.000 0.623 102 G HN 0.722 9.012 8.290 -0.000 0.000 0.514 103 D N 1.548 121.978 120.400 0.050 0.000 2.443 103 D HA 0.434 5.079 4.640 0.007 0.000 0.239 103 D C 0.793 177.076 176.300 -0.027 0.000 1.136 103 D CA 0.619 54.638 54.000 0.031 0.000 0.879 103 D CB 0.549 41.396 40.800 0.078 0.000 1.195 103 D HN 0.543 8.913 8.370 -0.000 0.000 0.443 104 Q N 1.245 121.031 119.800 -0.024 0.000 2.293 104 Q HA 0.598 4.942 4.340 0.007 0.000 0.261 104 Q C -0.153 175.819 176.000 -0.046 0.000 0.960 104 Q CA -0.572 55.207 55.803 -0.040 0.000 0.882 104 Q CB 1.910 30.634 28.738 -0.023 0.000 1.275 104 Q HN 0.412 8.682 8.270 -0.000 0.000 0.445 105 M N -0.615 118.947 119.600 -0.063 0.000 2.593 105 M HA 0.653 5.138 4.480 0.007 0.000 0.290 105 M C -1.025 175.253 176.300 -0.036 0.000 1.244 105 M CA -1.349 53.917 55.300 -0.056 0.000 0.857 105 M CB 1.556 34.100 32.600 -0.093 0.000 1.738 105 M HN 0.160 8.450 8.290 -0.000 0.000 0.461 106 V N 2.134 122.030 119.914 -0.029 0.000 2.394 106 V HA 0.302 4.426 4.120 0.007 0.000 0.282 106 V C 0.060 176.138 176.094 -0.026 0.000 1.031 106 V CA -0.823 61.461 62.300 -0.027 0.000 0.881 106 V CB 1.361 33.166 31.823 -0.030 0.000 0.982 106 V HN 0.668 8.858 8.190 -0.000 0.000 0.451 107 V N 6.794 126.692 119.914 -0.026 0.000 2.415 107 V HA 0.079 4.203 4.120 0.007 0.000 0.267 107 V C 1.030 177.073 176.094 -0.085 0.000 1.042 107 V CA -0.021 62.256 62.300 -0.038 0.000 1.000 107 V CB 0.773 32.545 31.823 -0.086 0.000 1.015 107 V HN 0.685 8.875 8.190 -0.000 0.000 0.478 108 L N 3.979 125.157 121.223 -0.074 0.000 2.127 108 L HA 0.230 4.574 4.340 0.007 0.000 0.203 108 L C 1.005 177.816 176.870 -0.099 0.000 1.080 108 L CA 1.273 56.064 54.840 -0.083 0.000 0.768 108 L CB -0.314 41.696 42.059 -0.081 0.000 0.924 108 L HN 0.675 8.905 8.230 -0.000 0.000 0.444 109 E N -0.794 119.343 120.200 -0.106 0.000 2.304 109 E HA 0.202 4.557 4.350 0.007 0.000 0.277 109 E C -0.747 175.741 176.600 -0.187 0.000 0.898 109 E CA -0.216 56.119 56.400 -0.108 0.000 0.764 109 E CB 1.405 31.094 29.700 -0.019 0.000 1.216 109 E HN 0.087 8.447 8.360 -0.000 0.000 0.419 110 E N 1.431 121.412 120.200 -0.366 0.000 2.201 110 E HA 0.127 4.481 4.350 0.007 0.000 0.272 110 E C -0.462 176.030 176.600 -0.180 0.000 1.228 110 E CA -0.128 55.816 56.400 -0.760 0.000 1.305 110 E CB 0.327 29.452 29.700 -0.959 0.000 1.381 110 E HN 0.224 8.584 8.360 -0.000 0.000 0.475 111 S N 1.724 117.507 115.700 0.139 0.000 3.227 111 S HA 0.216 4.690 4.470 0.007 0.000 0.249 111 S C 0.944 175.760 174.600 0.361 0.000 1.322 111 S CA 0.114 58.468 58.200 0.258 0.000 1.253 111 S CB -0.005 63.386 63.200 0.318 0.000 1.076 111 S HN 0.767 9.077 8.310 -0.000 0.000 0.471 112 G N 2.720 111.750 108.800 0.384 0.000 2.554 112 G HA2 -0.287 3.678 3.960 0.007 0.000 0.253 112 G HA3 -0.287 3.678 3.960 0.007 0.000 0.253 112 G C 0.490 175.609 174.900 0.364 0.000 1.172 112 G CA 0.057 45.368 45.100 0.352 0.000 0.950 112 G HN 0.453 8.743 8.290 -0.000 0.000 0.557 113 E N -0.290 120.029 120.200 0.200 0.000 2.274 113 E HA 0.056 4.410 4.350 0.007 0.000 0.194 113 E C 0.090 176.558 176.600 -0.220 0.000 0.996 113 E CA 0.961 57.335 56.400 -0.044 0.000 0.840 113 E CB 0.174 29.847 29.700 -0.046 0.000 0.772 113 E HN 0.402 8.762 8.360 -0.000 0.000 0.491 114 W N 0.456 121.831 121.300 0.124 0.000 2.499 114 W HA 0.257 4.926 4.660 0.015 0.000 0.320 114 W C -0.853 175.962 176.519 0.493 0.000 1.010 114 W CA -0.978 56.482 57.345 0.191 0.000 1.267 114 W CB 0.773 30.329 29.460 0.160 0.000 1.316 114 W HN -0.064 8.116 8.180 -0.000 0.000 0.431 115 W N 3.151 124.672 121.300 0.367 0.000 2.449 115 W HA 0.441 5.108 4.660 0.012 0.000 0.331 115 W C 0.261 176.866 176.519 0.144 0.000 1.119 115 W CA -2.215 55.268 57.345 0.229 0.000 1.240 115 W CB 0.747 30.255 29.460 0.080 0.000 1.251 115 W HN 0.101 8.281 8.180 -0.000 0.000 0.576 116 K N 1.717 122.204 120.400 0.145 0.000 2.205 116 K HA 0.632 4.956 4.320 0.007 0.000 0.279 116 K C -0.381 176.176 176.600 -0.072 0.000 1.027 116 K CA -0.051 56.069 56.287 -0.278 0.000 0.932 116 K CB 0.681 32.935 32.500 -0.410 0.000 1.032 116 K HN 0.558 8.808 8.250 -0.000 0.000 0.466 117 A N 3.594 126.364 122.820 -0.084 0.000 2.593 117 A HA 0.623 4.947 4.320 0.007 0.000 0.290 117 A C -1.545 176.013 177.584 -0.044 0.000 1.126 117 A CA -0.878 51.140 52.037 -0.031 0.000 0.695 117 A CB 1.550 20.555 19.000 0.007 0.000 1.290 117 A HN 0.791 8.941 8.150 -0.000 0.000 0.414 118 R N 0.532 121.012 120.500 -0.032 0.000 2.532 118 R HA 0.551 4.895 4.340 0.007 0.000 0.297 118 R C -0.547 175.744 176.300 -0.015 0.000 0.984 118 R CA -0.047 56.039 56.100 -0.023 0.000 0.884 118 R CB 1.729 32.013 30.300 -0.026 0.000 1.182 118 R HN 0.949 9.219 8.270 -0.000 0.000 0.442 119 S N 3.876 119.577 115.700 0.002 0.000 2.549 119 S HA 0.100 4.574 4.470 0.007 0.000 0.283 119 S C 1.277 175.879 174.600 0.003 0.000 1.320 119 S CA -0.456 57.749 58.200 0.008 0.000 1.058 119 S CB 0.589 63.812 63.200 0.038 0.000 0.882 119 S HN 0.706 9.016 8.310 -0.000 0.000 0.498 120 L N 4.194 125.416 121.223 -0.001 0.000 2.179 120 L HA 0.049 4.393 4.340 0.007 0.000 0.208 120 L C 2.692 179.565 176.870 0.005 0.000 1.096 120 L CA 1.215 56.054 54.840 -0.002 0.000 0.779 120 L CB -0.729 41.326 42.059 -0.006 0.000 0.922 120 L HN 0.865 9.095 8.230 -0.000 0.000 0.443 121 A N -0.079 122.749 122.820 0.013 0.000 1.878 121 A HA -0.133 4.191 4.320 0.007 0.000 0.213 121 A C 2.316 179.911 177.584 0.019 0.000 1.192 121 A CA 1.778 53.825 52.037 0.017 0.000 0.619 121 A CB -0.652 18.362 19.000 0.024 0.000 0.837 121 A HN 0.425 8.575 8.150 -0.000 0.000 0.446 122 T N -5.258 109.310 114.554 0.024 0.000 3.044 122 T HA 0.138 4.493 4.350 0.007 0.000 0.250 122 T C 0.983 175.694 174.700 0.018 0.000 1.081 122 T CA 0.499 62.614 62.100 0.025 0.000 1.040 122 T CB 0.031 68.921 68.868 0.036 0.000 0.962 122 T HN 0.399 8.639 8.240 -0.000 0.000 0.506 123 R N 0.502 121.010 120.500 0.013 0.000 4.010 123 R HA -0.120 4.224 4.340 0.007 0.000 0.409 123 R C -0.386 175.917 176.300 0.005 0.000 1.120 123 R CA 1.003 57.106 56.100 0.005 0.000 1.244 123 R CB -1.994 28.308 30.300 0.003 0.000 1.799 123 R HN 0.568 8.838 8.270 -0.000 0.000 0.559 124 K N 2.145 122.554 120.400 0.014 0.000 2.350 124 K HA 0.177 4.501 4.320 0.007 0.000 0.279 124 K C 0.465 177.071 176.600 0.011 0.000 1.027 124 K CA 0.225 56.522 56.287 0.015 0.000 0.969 124 K CB 0.632 33.151 32.500 0.031 0.000 0.954 124 K HN 0.162 8.412 8.250 -0.000 0.000 0.474 125 E N 0.114 120.312 120.200 -0.004 0.000 2.222 125 E HA 0.633 4.987 4.350 0.007 0.000 0.267 125 E C -0.085 176.501 176.600 -0.022 0.000 0.963 125 E CA -0.898 55.487 56.400 -0.025 0.000 0.837 125 E CB 1.966 31.637 29.700 -0.049 0.000 1.183 125 E HN 0.738 9.098 8.360 -0.000 0.000 0.403 126 G N 0.358 109.123 108.800 -0.058 0.000 2.313 126 G HA2 0.167 4.132 3.960 0.007 0.000 0.296 126 G HA3 0.167 4.132 3.960 0.007 0.000 0.296 126 G C -1.951 172.897 174.900 -0.087 0.000 1.356 126 G CA -0.949 44.131 45.100 -0.033 0.000 0.833 126 G HN 0.315 8.605 8.290 -0.000 0.000 0.552 127 Y N -0.182 120.220 120.300 0.169 0.000 2.307 127 Y HA 0.675 5.229 4.550 0.006 0.000 0.324 127 Y C 1.190 177.310 175.900 0.366 0.000 1.238 127 Y CA -0.010 58.252 58.100 0.271 0.000 1.280 127 Y CB 1.420 40.026 38.460 0.243 0.000 1.248 127 Y HN 0.626 8.906 8.280 -0.000 0.000 0.508 128 I N -0.308 120.571 120.570 0.517 0.000 2.769 128 I HA 0.604 4.779 4.170 0.007 0.000 0.298 128 I C -3.152 172.938 176.117 -0.045 0.000 1.128 128 I CA -3.105 58.347 61.300 0.254 0.000 1.031 128 I CB 2.638 40.674 38.000 0.060 0.000 1.235 128 I HN 0.227 8.437 8.210 -0.000 0.000 0.423 129 P HA 0.149 4.569 4.420 -0.000 0.000 0.276 129 P C 0.743 177.709 177.300 -0.557 0.000 1.253 129 P CA -0.259 62.300 63.100 -0.900 0.000 0.766 129 P CB 1.272 32.362 31.700 -1.018 0.000 0.845 130 S N 2.989 118.236 115.700 -0.754 0.000 2.419 130 S HA -0.199 4.275 4.470 0.007 0.000 0.235 130 S C 1.386 175.620 174.600 -0.610 0.000 1.019 130 S CA 1.172 58.726 58.200 -1.076 0.000 0.982 130 S CB -0.985 61.176 63.200 -1.731 0.000 0.789 130 S HN 0.524 8.834 8.310 -0.000 0.000 0.490 131 N N -0.059 118.438 118.700 -0.339 0.000 2.521 131 N HA -0.070 4.675 4.740 0.007 0.000 0.188 131 N C 0.674 176.204 175.510 0.034 0.000 1.146 131 N CA 0.403 53.370 53.050 -0.139 0.000 0.893 131 N CB -0.578 37.847 38.487 -0.102 0.000 0.975 131 N HN 0.519 8.899 8.380 -0.000 0.000 0.451 132 Y N 0.805 121.033 120.300 -0.120 0.000 2.462 132 Y HA 0.209 4.773 4.550 0.023 0.000 0.261 132 Y C 1.142 176.996 175.900 -0.077 0.000 1.146 132 Y CA -0.351 57.801 58.100 0.086 0.000 1.283 132 Y CB 0.574 39.177 38.460 0.238 0.000 1.090 132 Y HN 0.019 8.299 8.280 -0.000 0.000 0.526 133 V N -2.155 117.722 119.914 -0.063 0.000 2.960 133 V HA 0.973 5.098 4.120 0.007 0.000 0.315 133 V C -0.587 175.432 176.094 -0.125 0.000 1.087 133 V CA -1.334 60.879 62.300 -0.145 0.000 0.982 133 V CB 1.526 33.233 31.823 -0.193 0.000 1.039 133 V HN -0.080 8.110 8.190 -0.000 0.000 0.437 134 A N 2.802 125.569 122.820 -0.089 0.000 2.330 134 A HA 0.745 5.069 4.320 0.007 0.000 0.313 134 A C -0.114 177.474 177.584 0.006 0.000 1.124 134 A CA -0.896 51.115 52.037 -0.043 0.000 0.774 134 A CB 1.234 20.197 19.000 -0.063 0.000 1.198 134 A HN 0.990 9.140 8.150 -0.000 0.000 0.465 135 R N 2.047 122.584 120.500 0.060 0.000 2.347 135 R HA 0.423 4.767 4.340 0.007 0.000 0.304 135 R C 0.001 176.319 176.300 0.031 0.000 1.072 135 R CA 0.047 56.194 56.100 0.078 0.000 0.980 135 R CB 0.358 30.733 30.300 0.125 0.000 0.986 135 R HN 0.698 8.968 8.270 -0.000 0.000 0.448 136 V N 0.000 119.923 119.914 0.015 0.000 0.000 136 V HA 0.000 4.124 4.120 0.007 0.000 0.000 136 V CA 0.000 62.301 62.300 0.002 0.000 0.000 136 V CB 0.000 31.819 31.823 -0.007 0.000 0.000 136 V HN 0.000 8.190 8.190 -0.000 0.000 0.000