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 1awo_1_A DATA FIRST_RESID 64 DATA SEQUENCE SLFVALYDFV ASGDNTLSIT KGEKLRVLGY NHNGEWCEAQ TKNGQGWVPS DATA SEQUENCE NYITPVS 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 64 S HA 0.000 4.352 4.470 -0.197 0.000 0.327 64 S C 0.000 174.208 174.600 -0.653 0.000 1.055 64 S CA 0.000 58.010 58.200 -0.317 0.000 1.107 64 S CB 0.000 63.039 63.200 -0.268 0.000 0.593 65 L N 0.812 121.715 121.223 -0.535 0.000 2.360 65 L HA 0.324 4.267 4.340 -0.662 0.000 0.271 65 L C -1.261 175.228 176.870 -0.634 0.000 1.057 65 L CA -0.670 53.839 54.840 -0.552 0.000 0.803 65 L CB 0.453 42.403 42.059 -0.181 0.000 1.207 65 L HN -0.027 8.001 8.230 -0.337 0.000 0.445 66 F N -1.917 118.057 119.950 0.040 0.000 2.538 66 F HA 0.277 4.858 4.527 0.012 -0.046 0.325 66 F C -0.728 175.084 175.800 0.020 0.000 1.066 66 F CA -1.770 56.245 58.000 0.025 0.000 0.946 66 F CB 2.811 41.831 39.000 0.034 0.000 1.199 66 F HN -0.046 8.328 8.300 0.124 0.000 0.473 67 V N -4.792 115.231 119.914 0.181 0.000 3.019 67 V HA 0.567 4.862 4.120 0.104 -0.113 0.317 67 V C -0.878 175.271 176.094 0.091 0.000 1.094 67 V CA -4.111 58.251 62.300 0.103 0.000 1.000 67 V CB 2.520 34.373 31.823 0.050 0.000 1.060 67 V HN 0.679 8.972 8.190 0.173 0.000 0.443 68 A N -0.695 122.167 122.820 0.071 0.000 2.488 68 A HA -0.035 4.341 4.320 0.093 0.000 0.249 68 A C -1.256 176.346 177.584 0.030 0.000 1.083 68 A CA 0.907 52.987 52.037 0.072 0.000 0.768 68 A CB 0.166 19.214 19.000 0.079 0.000 1.017 68 A HN -0.158 8.030 8.150 0.063 0.000 0.496 69 L N 3.747 124.974 121.223 0.006 0.000 2.924 69 L HA 0.424 4.695 4.340 -0.114 0.000 0.172 69 L C -0.643 176.160 176.870 -0.112 0.000 1.292 69 L CA 0.782 55.544 54.840 -0.129 0.000 0.870 69 L CB 2.054 43.949 42.059 -0.273 0.000 1.305 69 L HN -0.389 7.874 8.230 0.055 0.000 0.535 70 Y N -1.237 119.049 120.300 -0.023 0.000 2.299 70 Y HA -0.029 4.481 4.550 -0.067 0.000 0.335 70 Y C -0.576 175.348 175.900 0.040 0.000 1.287 70 Y CA -0.669 57.382 58.100 -0.082 0.000 1.424 70 Y CB 0.073 38.340 38.460 -0.321 0.000 1.326 70 Y HN -0.609 7.640 8.280 -0.051 0.000 0.567 71 D N -1.421 119.125 120.400 0.243 0.000 2.451 71 D HA -0.156 4.651 4.640 0.279 0.000 0.259 71 D C -1.825 174.728 176.300 0.422 0.000 1.201 71 D CA -0.748 53.413 54.000 0.268 0.000 1.028 71 D CB 1.547 42.452 40.800 0.175 0.000 1.095 71 D HN -0.161 8.334 8.370 0.208 0.000 0.539 72 F N -1.902 118.208 119.950 0.267 0.000 2.650 72 F HA 0.295 5.137 4.527 0.525 0.000 0.320 72 F C -1.837 174.073 175.800 0.183 0.000 1.091 72 F CA -0.693 57.495 58.000 0.313 0.000 0.962 72 F CB 3.283 42.421 39.000 0.229 0.000 1.363 72 F HN -0.374 8.173 8.300 0.411 0.000 0.482 73 V N 3.069 123.126 119.914 0.238 0.000 2.735 73 V HA 0.163 4.420 4.120 0.228 0.000 0.310 73 V C -1.132 175.180 176.094 0.363 0.000 1.061 73 V CA -2.254 60.176 62.300 0.217 0.000 0.913 73 V CB 3.509 35.356 31.823 0.040 0.000 1.005 73 V HN 0.011 7.966 8.190 -0.391 0.000 0.428 74 A N 4.847 127.817 122.820 0.251 0.000 2.536 74 A HA -0.045 4.421 4.320 0.244 0.000 0.234 74 A C -0.727 176.970 177.584 0.188 0.000 1.076 74 A CA 0.898 53.061 52.037 0.210 0.000 0.769 74 A CB 0.412 19.488 19.000 0.126 0.000 1.020 74 A HN -0.013 8.249 8.150 0.187 0.000 0.508 75 S N -0.263 115.535 115.700 0.164 0.000 3.916 75 S HA 0.009 4.536 4.470 0.095 0.000 0.231 75 S C -0.858 173.785 174.600 0.072 0.000 1.161 75 S CA 0.517 58.790 58.200 0.120 0.000 0.938 75 S CB 0.156 63.453 63.200 0.162 0.000 1.170 75 S HN 0.362 8.760 8.310 0.146 0.000 0.508 76 G N 1.900 110.741 108.800 0.069 0.000 2.664 76 G HA2 0.062 4.044 3.960 0.036 0.000 0.303 76 G HA3 0.062 4.037 3.960 0.025 0.000 0.303 76 G C -1.868 173.056 174.900 0.040 0.000 1.243 76 G CA 0.445 45.569 45.100 0.040 0.000 0.826 76 G HN -0.295 8.049 8.290 0.090 0.000 0.498 77 D N 1.186 121.603 120.400 0.028 0.000 2.896 77 D HA 0.115 4.775 4.640 0.033 0.000 0.240 77 D C -1.012 175.315 176.300 0.044 0.000 1.193 77 D CA 0.025 54.044 54.000 0.031 0.000 0.983 77 D CB -1.844 38.969 40.800 0.022 0.000 1.074 77 D HN 0.111 8.493 8.370 0.019 0.000 0.496 78 N N -1.434 117.303 118.700 0.061 0.000 2.223 78 N HA -0.044 4.789 4.740 0.154 0.000 0.309 78 N C -0.047 175.554 175.510 0.153 0.000 0.844 78 N CA 0.559 53.678 53.050 0.116 0.000 0.672 78 N CB 1.638 40.149 38.487 0.041 0.000 2.157 78 N HN -0.476 7.877 8.380 0.056 0.061 0.984 79 T N 2.436 117.039 114.554 0.081 0.000 2.701 79 T HA -0.056 4.328 4.350 0.057 0.000 0.303 79 T C -1.033 173.614 174.700 -0.089 0.000 1.030 79 T CA 1.710 63.824 62.100 0.024 0.000 1.010 79 T CB 0.759 69.713 68.868 0.143 0.000 1.007 79 T HN -0.347 7.933 8.240 0.067 0.000 0.532 80 L N 1.833 122.826 121.223 -0.383 0.000 2.404 80 L HA 0.255 4.517 4.340 -0.129 0.000 0.272 80 L C -1.958 174.703 176.870 -0.347 0.000 0.980 80 L CA -0.645 54.016 54.840 -0.298 0.000 0.836 80 L CB 2.545 44.462 42.059 -0.236 0.000 1.238 80 L HN 0.014 7.723 8.230 -0.868 0.000 0.408 81 S N 6.663 122.341 115.700 -0.037 0.000 2.411 81 S HA 0.151 4.804 4.470 0.306 0.000 0.294 81 S C -1.380 173.288 174.600 0.112 0.000 1.115 81 S CA 0.294 58.580 58.200 0.143 0.000 1.071 81 S CB 0.116 63.417 63.200 0.169 0.000 0.967 81 S HN 0.299 8.604 8.310 -0.008 0.000 0.488 82 I N 2.244 122.918 120.570 0.172 0.000 3.457 82 I HA 0.346 4.574 4.170 0.097 0.000 0.307 82 I C -0.607 175.611 176.117 0.169 0.000 1.138 82 I CA -2.680 58.701 61.300 0.136 0.000 0.974 82 I CB 2.989 41.050 38.000 0.102 0.000 1.324 82 I HN -0.157 8.227 8.210 0.290 0.000 0.485 83 T N 1.331 115.962 114.554 0.127 0.000 2.937 83 T HA 0.343 4.772 4.350 0.132 0.000 0.283 83 T C -0.578 174.195 174.700 0.121 0.000 1.012 83 T CA -1.759 60.411 62.100 0.117 0.000 0.997 83 T CB 1.358 70.275 68.868 0.081 0.000 1.136 83 T HN 0.242 8.869 8.240 0.101 -0.326 0.551 84 K N -1.262 119.201 120.400 0.106 0.000 2.180 84 K HA -0.248 4.148 4.320 0.117 -0.005 0.251 84 K C 1.430 178.063 176.600 0.054 0.000 1.014 84 K CA -0.053 56.290 56.287 0.093 0.000 0.913 84 K CB -0.019 32.537 32.500 0.093 0.000 1.008 84 K HN -0.124 8.184 8.250 0.096 0.000 0.490 85 G N -0.123 108.693 108.800 0.025 0.000 2.439 85 G HA2 -0.455 3.631 3.960 -0.008 0.000 0.305 85 G HA3 -0.455 3.506 3.960 0.001 0.000 0.305 85 G C -0.395 174.519 174.900 0.024 0.000 0.966 85 G CA 1.277 46.382 45.100 0.008 0.000 0.890 85 G HN 0.567 8.751 8.290 0.007 0.110 0.513 86 E N -1.719 118.506 120.200 0.042 0.000 2.345 86 E HA -0.098 4.273 4.350 0.035 0.000 0.259 86 E C -0.419 176.202 176.600 0.036 0.000 1.117 86 E CA -0.859 55.567 56.400 0.043 0.000 0.913 86 E CB 1.922 31.657 29.700 0.058 0.000 1.057 86 E HN -0.936 7.426 8.360 0.056 0.032 0.432 87 K N 3.070 123.487 120.400 0.029 0.000 2.111 87 K HA -0.081 4.253 4.320 0.024 0.000 0.249 87 K C -1.609 175.007 176.600 0.027 0.000 1.157 87 K CA 0.373 56.675 56.287 0.024 0.000 1.048 87 K CB -1.499 31.010 32.500 0.016 0.000 1.498 87 K HN 0.315 8.581 8.250 0.027 0.000 0.344 88 L N 3.417 124.662 121.223 0.037 0.000 2.491 88 L HA 0.352 4.706 4.340 0.024 0.000 0.267 88 L C -2.731 174.173 176.870 0.056 0.000 0.971 88 L CA -0.374 54.489 54.840 0.038 0.000 0.857 88 L CB 2.357 44.441 42.059 0.042 0.000 1.226 88 L HN -0.340 7.899 8.230 0.043 0.017 0.408 89 R N 5.497 126.028 120.500 0.051 0.000 2.711 89 R HA 0.328 4.881 4.340 0.126 -0.138 0.284 89 R C -1.123 175.231 176.300 0.089 0.000 0.968 89 R CA -1.551 54.602 56.100 0.089 0.000 0.924 89 R CB 2.973 33.314 30.300 0.069 0.000 1.162 89 R HN 0.082 8.370 8.270 0.031 0.000 0.465 90 V N 3.281 123.301 119.914 0.177 0.000 2.572 90 V HA -0.192 3.963 4.120 0.057 0.000 0.291 90 V C -0.577 175.571 176.094 0.091 0.000 1.039 90 V CA 1.019 63.411 62.300 0.154 0.000 1.055 90 V CB -0.348 31.643 31.823 0.281 0.000 0.969 90 V HN 0.016 8.378 8.190 0.287 0.000 0.482 91 L N 6.296 127.490 121.223 -0.048 0.000 2.445 91 L HA 0.061 4.355 4.340 -0.077 0.000 0.207 91 L C -0.015 176.668 176.870 -0.311 0.000 1.053 91 L CA 0.295 55.059 54.840 -0.127 0.000 0.841 91 L CB 1.397 43.384 42.059 -0.121 0.000 1.074 91 L HN -0.130 8.049 8.230 -0.085 0.000 0.479 92 G N -5.219 103.353 108.800 -0.381 0.000 2.680 92 G HA2 0.251 3.644 3.960 -0.945 0.000 0.290 92 G HA3 0.251 3.961 3.960 -0.417 0.000 0.290 92 G C -2.676 171.944 174.900 -0.467 0.000 1.355 92 G CA -0.368 44.369 45.100 -0.605 0.000 0.903 92 G HN -0.758 7.371 8.290 -0.268 0.000 0.474 93 Y N -2.908 117.400 120.300 0.013 0.000 2.659 93 Y HA 0.122 4.723 4.550 0.085 0.000 0.333 93 Y C -0.076 175.927 175.900 0.171 0.000 1.064 93 Y CA -2.859 55.297 58.100 0.093 0.000 1.141 93 Y CB 2.494 41.031 38.460 0.128 0.000 1.316 93 Y HN -0.086 7.927 8.280 -0.445 0.000 0.509 94 N N 0.380 119.388 118.700 0.513 0.000 2.322 94 N HA -0.085 4.978 4.740 0.539 0.000 0.216 94 N C -0.475 175.293 175.510 0.430 0.000 1.144 94 N CA 0.236 53.607 53.050 0.534 0.000 0.830 94 N CB 0.214 39.058 38.487 0.595 0.000 1.034 94 N HN 0.507 9.207 8.380 0.535 0.000 0.484 95 H N -3.699 115.533 119.070 0.270 0.000 2.886 95 H HA -0.364 4.320 4.556 0.214 0.000 0.294 95 H C -1.607 173.810 175.328 0.147 0.000 1.246 95 H CA 0.439 56.603 56.048 0.193 0.000 1.142 95 H CB -1.097 28.751 29.762 0.144 0.000 1.358 95 H HN 0.216 8.681 8.280 0.478 0.102 0.406 96 N N -3.053 115.790 118.700 0.238 0.000 3.413 96 N HA 0.019 4.796 4.740 0.062 0.000 0.273 96 N C -0.889 174.672 175.510 0.086 0.000 1.458 96 N CA 0.015 53.133 53.050 0.115 0.000 0.860 96 N CB 1.758 40.307 38.487 0.103 0.000 1.556 96 N HN -0.148 8.408 8.380 0.293 0.000 0.475 97 G N -1.037 107.791 108.800 0.047 0.000 4.420 97 G HA2 0.266 4.208 3.960 -0.031 0.000 0.299 97 G HA3 0.266 4.219 3.960 -0.012 0.000 0.299 97 G C -1.080 173.851 174.900 0.052 0.000 1.343 97 G CA 0.323 45.429 45.100 0.011 0.000 1.272 97 G HN 0.386 8.701 8.290 0.043 0.000 0.610 98 E N 0.175 120.456 120.200 0.135 0.000 2.870 98 E HA 0.158 4.605 4.350 0.163 0.000 0.185 98 E C -1.496 175.292 176.600 0.313 0.000 1.084 98 E CA 0.548 57.091 56.400 0.238 0.000 1.246 98 E CB 1.474 31.342 29.700 0.280 0.000 1.382 98 E HN -0.435 7.972 8.360 0.173 0.057 0.492 99 W N -4.385 116.993 121.300 0.130 0.000 3.031 99 W HA 0.101 4.873 4.660 0.187 0.000 0.337 99 W C -1.887 174.916 176.519 0.472 0.000 1.187 99 W CA -0.531 56.969 57.345 0.259 0.000 1.166 99 W CB 3.486 33.046 29.460 0.167 0.000 1.437 99 W HN -0.450 8.025 8.180 0.491 0.000 0.551 100 C N -1.031 118.630 119.300 0.601 0.000 2.698 100 C HA 0.333 5.034 4.460 0.402 0.000 0.309 100 C C -1.595 173.404 174.990 0.014 0.000 1.186 100 C CA -1.344 57.877 59.018 0.338 0.000 1.474 100 C CB 4.437 32.340 27.740 0.272 0.000 2.020 100 C HN 0.506 9.031 8.230 0.492 0.000 0.474 101 E N 2.861 122.795 120.200 -0.445 0.000 2.289 101 E HA -0.036 3.813 4.350 -0.835 0.000 0.278 101 E C -1.917 174.492 176.600 -0.318 0.000 1.032 101 E CA 0.251 56.228 56.400 -0.705 0.000 0.854 101 E CB 1.607 30.733 29.700 -0.956 0.000 1.046 101 E HN 0.014 8.141 8.360 -0.388 0.000 0.409 102 A N 4.884 127.555 122.820 -0.248 0.000 2.479 102 A HA 0.505 4.751 4.320 -0.123 0.000 0.296 102 A C -2.421 175.083 177.584 -0.133 0.000 1.121 102 A CA -1.435 50.521 52.037 -0.135 0.000 0.743 102 A CB 3.998 22.962 19.000 -0.059 0.000 1.323 102 A HN -0.012 7.970 8.150 -0.280 0.000 0.415 103 Q N -2.542 117.205 119.800 -0.089 0.000 2.359 103 Q HA 0.332 4.618 4.340 -0.089 0.000 0.275 103 Q C -1.094 174.880 176.000 -0.044 0.000 1.082 103 Q CA -1.297 54.461 55.803 -0.074 0.000 0.849 103 Q CB 3.635 32.331 28.738 -0.070 0.000 1.377 103 Q HN 0.418 8.647 8.270 -0.067 0.000 0.452 104 T N -3.758 110.774 114.554 -0.037 0.000 2.909 104 T HA 0.408 4.752 4.350 -0.011 0.000 0.299 104 T C -0.252 174.440 174.700 -0.013 0.000 1.073 104 T CA -3.034 59.056 62.100 -0.018 0.000 0.999 104 T CB 2.453 71.312 68.868 -0.015 0.000 1.098 104 T HN 0.655 8.767 8.240 -0.042 0.103 0.477 105 K N 2.555 122.952 120.400 -0.005 0.000 2.281 105 K HA -0.308 4.007 4.320 -0.008 0.000 0.203 105 K C 1.007 177.606 176.600 -0.002 0.000 1.046 105 K CA 2.411 58.696 56.287 -0.003 0.000 0.938 105 K CB 0.056 32.557 32.500 0.002 0.000 0.737 105 K HN 0.394 8.644 8.250 0.000 0.000 0.458 106 N N -4.407 114.293 118.700 0.000 0.000 2.305 106 N HA -0.060 4.683 4.740 0.004 0.000 0.179 106 N C -0.907 174.601 175.510 -0.003 0.000 1.019 106 N CA 0.534 53.586 53.050 0.003 0.000 0.869 106 N CB 0.946 39.439 38.487 0.010 0.000 1.000 106 N HN -0.158 8.184 8.380 0.002 0.038 0.431 107 G N -3.185 105.609 108.800 -0.010 0.000 2.704 107 G HA2 0.141 4.090 3.960 -0.017 0.000 0.118 107 G HA3 0.141 4.093 3.960 -0.013 0.000 0.118 107 G C -2.982 171.899 174.900 -0.032 0.000 1.197 107 G CA 0.698 45.787 45.100 -0.017 0.000 1.152 107 G HN -0.829 7.361 8.290 -0.011 0.093 0.571 108 Q N -0.343 119.434 119.800 -0.038 0.000 2.693 108 Q HA 0.655 4.953 4.340 -0.069 0.000 0.306 108 Q C -1.185 174.776 176.000 -0.065 0.000 0.969 108 Q CA -0.715 55.050 55.803 -0.063 0.000 0.757 108 Q CB 5.074 33.766 28.738 -0.076 0.000 1.494 108 Q HN -0.055 8.197 8.270 -0.029 0.000 0.459 109 G N -2.835 105.906 108.800 -0.099 0.000 2.341 109 G HA2 0.049 4.061 3.960 -0.016 0.000 0.293 109 G HA3 0.049 4.111 3.960 -0.056 -0.136 0.293 109 G C -2.957 171.881 174.900 -0.103 0.000 1.298 109 G CA 0.248 45.309 45.100 -0.066 0.000 0.868 109 G HN -0.498 7.707 8.290 -0.142 0.000 0.540 110 W N -1.064 120.190 121.300 -0.077 0.000 2.283 110 W HA 0.118 4.805 4.660 0.044 0.000 0.341 110 W C -1.632 174.867 176.519 -0.033 0.000 1.206 110 W CA 0.798 58.154 57.345 0.017 0.000 1.294 110 W CB 2.445 31.948 29.460 0.073 0.000 1.154 110 W HN 0.150 8.371 8.180 0.236 0.100 0.613 111 V N -5.167 114.970 119.914 0.373 0.000 2.655 111 V HA 0.595 4.676 4.120 -0.066 0.000 0.301 111 V C -2.924 173.165 176.094 -0.008 0.000 1.082 111 V CA -4.153 58.201 62.300 0.089 0.000 0.899 111 V CB 2.994 34.810 31.823 -0.012 0.000 1.014 111 V HN 0.152 8.679 8.190 0.562 0.000 0.429 112 P HA 0.347 3.837 4.420 -1.551 0.000 0.278 112 P C 0.731 177.747 177.300 -0.473 0.000 1.238 112 P CA -0.862 61.472 63.100 -1.277 0.000 0.794 112 P CB 0.888 31.408 31.700 -1.966 0.000 0.955 113 S N 3.654 119.089 115.700 -0.442 0.000 2.474 113 S HA -0.268 4.059 4.470 -0.239 0.000 0.235 113 S C 1.697 176.219 174.600 -0.130 0.000 0.997 113 S CA 2.900 60.944 58.200 -0.260 0.000 0.949 113 S CB -0.467 62.565 63.200 -0.280 0.000 0.766 113 S HN 0.294 8.253 8.310 -0.584 0.000 0.517 114 N N -1.632 117.008 118.700 -0.100 0.000 2.494 114 N HA -0.118 4.636 4.740 0.022 0.000 0.182 114 N C 0.163 175.814 175.510 0.235 0.000 1.076 114 N CA 2.216 55.303 53.050 0.062 0.000 0.908 114 N CB 0.051 38.587 38.487 0.081 0.000 0.967 114 N HN 0.137 8.324 8.380 -0.261 0.036 0.449 115 Y N -4.394 115.891 120.300 -0.026 0.000 2.442 115 Y HA 0.035 4.754 4.550 0.282 0.000 0.250 115 Y C -1.499 174.449 175.900 0.080 0.000 1.113 115 Y CA 0.179 58.353 58.100 0.123 0.000 1.273 115 Y CB 1.222 39.769 38.460 0.144 0.000 1.138 115 Y HN -0.509 7.717 8.280 0.225 0.189 0.522 116 I N -2.877 117.771 120.570 0.131 0.000 2.608 116 I HA 0.196 4.408 4.170 0.070 0.000 0.295 116 I C -1.250 174.882 176.117 0.025 0.000 1.049 116 I CA -1.052 60.287 61.300 0.064 0.000 1.063 116 I CB 3.941 41.974 38.000 0.056 0.000 1.248 116 I HN -0.973 7.145 8.210 0.079 0.139 0.424 117 T N 4.463 119.056 114.554 0.066 0.000 2.930 117 T HA 0.611 5.020 4.350 0.099 0.000 0.290 117 T C -2.572 172.279 174.700 0.252 0.000 1.052 117 T CA -4.013 58.150 62.100 0.105 0.000 1.017 117 T CB 2.417 71.295 68.868 0.016 0.000 1.137 117 T HN 0.135 8.413 8.240 0.063 0.000 0.511 118 P HA 0.124 4.797 4.420 0.231 -0.114 0.274 118 P C -0.836 176.494 177.300 0.050 0.000 1.256 118 P CA -0.758 62.478 63.100 0.227 0.000 0.795 118 P CB 0.950 32.762 31.700 0.187 0.000 1.038 119 V N -2.024 117.864 119.914 -0.043 0.000 3.573 119 V HA -0.100 4.011 4.120 -0.016 0.000 0.270 119 V C -0.152 175.922 176.094 -0.034 0.000 1.221 119 V CA 0.534 62.810 62.300 -0.039 0.000 1.163 119 V CB -0.550 31.235 31.823 -0.063 0.000 0.847 119 V HN -0.055 8.055 8.190 -0.133 0.000 0.468 120 S N 0.000 115.684 115.700 -0.027 0.000 2.498 120 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 120 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 120 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 120 S HN 0.000 8.212 8.310 -0.020 0.086 0.517