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 2jvv_1_A DATA FIRST_RESID 123 DATA SEQUENCE RPKTLFEPGE MVRVNDGPFA DFNGVVEEVD YEKSRLKVSV SIFGRATPVE DATA SEQUENCE LDFSQVEKA 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 123 R HA 0.000 4.359 4.340 0.032 0.000 0.208 123 R C 0.000 176.318 176.300 0.031 0.000 0.893 123 R CA 0.000 56.116 56.100 0.027 0.000 0.921 123 R CB 0.000 30.309 30.300 0.015 0.000 0.687 124 P HA 0.109 4.569 4.420 0.067 0.000 0.267 124 P C -1.142 176.183 177.300 0.042 0.000 1.200 124 P CA -0.410 62.735 63.100 0.075 0.000 0.772 124 P CB 0.806 32.584 31.700 0.131 0.000 0.855 125 K N 1.689 122.078 120.400 -0.019 0.000 2.143 125 K HA 0.117 4.374 4.320 -0.104 0.000 0.272 125 K C 0.410 176.821 176.600 -0.315 0.000 1.001 125 K CA -0.451 55.742 56.287 -0.158 0.000 0.915 125 K CB 0.917 33.277 32.500 -0.234 0.000 1.047 125 K HN 0.043 8.294 8.250 0.000 0.000 0.458 126 T N -1.877 112.502 114.554 -0.292 0.000 3.163 126 T HA 0.005 4.353 4.350 -0.003 0.000 0.252 126 T C -0.329 174.000 174.700 -0.618 0.000 1.056 126 T CA -0.063 61.865 62.100 -0.285 0.000 0.947 126 T CB 0.435 69.285 68.868 -0.029 0.000 1.016 126 T HN 0.147 8.268 8.240 -0.198 0.000 0.554 127 L N 2.071 122.825 121.223 -0.782 0.000 2.302 127 L HA 0.059 4.231 4.340 -0.280 0.000 0.285 127 L C -1.570 174.861 176.870 -0.731 0.000 1.090 127 L CA -0.461 54.063 54.840 -0.526 0.000 0.866 127 L CB -0.894 40.973 42.059 -0.320 0.000 1.244 127 L HN -0.532 7.179 8.230 -0.729 0.082 0.435 128 F N 4.051 123.994 119.950 -0.012 0.000 2.522 128 F HA 0.222 4.735 4.527 -0.023 0.000 0.324 128 F C -1.451 174.366 175.800 0.028 0.000 1.077 128 F CA -1.197 56.786 58.000 -0.027 0.000 0.944 128 F CB 2.856 41.791 39.000 -0.107 0.000 1.175 128 F HN -0.422 7.897 8.300 0.032 0.000 0.468 129 E N -0.673 119.640 120.200 0.188 0.000 2.393 129 E HA 0.434 4.873 4.350 0.149 0.000 0.273 129 E C -2.466 174.188 176.600 0.089 0.000 0.918 129 E CA -3.668 52.807 56.400 0.125 0.000 0.773 129 E CB 3.891 33.638 29.700 0.079 0.000 1.275 129 E HN 0.007 8.485 8.360 0.196 0.000 0.451 130 P HA -0.085 4.631 4.420 0.029 -0.279 0.261 130 P C 0.474 177.797 177.300 0.037 0.000 1.183 130 P CA 0.953 64.077 63.100 0.040 0.000 0.761 130 P CB -0.190 31.530 31.700 0.034 0.000 0.785 131 G N 4.330 113.148 108.800 0.031 0.000 2.175 131 G HA2 -0.473 3.501 3.960 0.023 0.000 0.244 131 G HA3 -0.473 3.503 3.960 0.027 0.000 0.244 131 G C -0.625 174.298 174.900 0.039 0.000 0.982 131 G CA -0.146 44.971 45.100 0.029 0.000 0.641 131 G HN 0.201 8.506 8.290 0.025 0.000 0.527 132 E N 1.098 121.331 120.200 0.056 0.000 2.283 132 E HA 0.167 4.555 4.350 0.062 0.000 0.278 132 E C -0.937 175.709 176.600 0.077 0.000 1.027 132 E CA -1.213 55.233 56.400 0.077 0.000 0.843 132 E CB 0.894 30.668 29.700 0.123 0.000 1.062 132 E HN -0.164 8.159 8.360 0.059 0.072 0.401 133 M N 4.452 124.095 119.600 0.072 0.000 2.242 133 M HA 0.412 5.107 4.480 0.048 -0.186 0.344 133 M C -1.133 175.219 176.300 0.087 0.000 1.140 133 M CA 1.155 56.493 55.300 0.063 0.000 1.160 133 M CB 1.375 34.007 32.600 0.054 0.000 1.491 133 M HN 0.416 8.746 8.290 0.067 0.000 0.459 134 V N 2.081 122.030 119.914 0.058 0.000 3.156 134 V HA 0.641 4.979 4.120 0.116 -0.149 0.311 134 V C -1.725 174.399 176.094 0.051 0.000 1.208 134 V CA -2.841 59.492 62.300 0.055 0.000 1.063 134 V CB 3.728 35.521 31.823 -0.050 0.000 1.098 134 V HN 1.152 9.244 8.190 0.041 0.123 0.452 135 R N 0.003 120.533 120.500 0.050 0.000 2.628 135 R HA 0.483 4.971 4.340 0.069 -0.107 0.288 135 R C -1.511 174.825 176.300 0.061 0.000 0.980 135 R CA -1.535 54.601 56.100 0.061 0.000 0.891 135 R CB 3.830 34.166 30.300 0.060 0.000 1.188 135 R HN 0.723 8.929 8.270 0.045 0.090 0.450 136 V N 5.207 125.179 119.914 0.097 0.000 2.435 136 V HA 0.281 4.447 4.120 0.078 0.000 0.290 136 V C -1.679 174.486 176.094 0.118 0.000 1.030 136 V CA -0.657 61.715 62.300 0.120 0.000 0.881 136 V CB 1.886 33.832 31.823 0.205 0.000 0.983 136 V HN 0.984 9.245 8.190 0.119 0.000 0.445 137 N N 4.023 122.780 118.700 0.095 0.000 2.307 137 N HA 0.162 4.944 4.740 0.070 0.000 0.248 137 N C -1.725 173.832 175.510 0.077 0.000 1.322 137 N CA -1.276 51.819 53.050 0.074 0.000 0.861 137 N CB 1.401 39.917 38.487 0.050 0.000 1.303 137 N HN 0.060 8.490 8.380 0.085 0.000 0.498 138 D N -1.030 119.431 120.400 0.102 0.000 2.756 138 D HA 0.100 4.783 4.640 0.072 0.000 0.226 138 D C -0.365 176.013 176.300 0.132 0.000 1.186 138 D CA -0.449 53.605 54.000 0.090 0.000 0.845 138 D CB 2.498 43.337 40.800 0.064 0.000 1.610 138 D HN -0.783 7.664 8.370 0.128 0.000 0.465 139 G N 1.204 110.067 108.800 0.105 0.000 2.855 139 G HA2 -0.257 3.749 3.960 0.076 0.000 0.352 139 G HA3 -0.257 3.809 3.960 0.176 0.000 0.352 139 G C -0.784 174.170 174.900 0.091 0.000 1.415 139 G CA -0.432 44.738 45.100 0.117 0.000 0.871 139 G HN -0.034 8.301 8.290 0.075 0.000 0.543 140 P HA -0.145 4.223 4.420 -0.086 0.000 0.221 140 P C -0.616 176.524 177.300 -0.266 0.000 1.145 140 P CA 2.064 65.045 63.100 -0.198 0.000 0.795 140 P CB 0.172 31.625 31.700 -0.411 0.000 0.775 141 F N -3.355 116.628 119.950 0.054 0.000 2.773 141 F HA -0.006 4.428 4.527 -0.154 0.000 0.304 141 F C -0.585 175.431 175.800 0.360 0.000 1.129 141 F CA -0.837 57.205 58.000 0.070 0.000 1.378 141 F CB -0.739 38.259 39.000 -0.003 0.000 1.095 141 F HN -0.482 7.865 8.300 0.168 0.054 0.565 142 A N -1.208 121.847 122.820 0.393 0.000 2.445 142 A HA -0.298 4.269 4.320 0.228 -0.111 0.242 142 A C 0.149 177.849 177.584 0.193 0.000 1.075 142 A CA 0.843 53.035 52.037 0.259 0.000 0.777 142 A CB 0.158 19.239 19.000 0.134 0.000 1.013 142 A HN 0.059 8.168 8.150 0.265 0.200 0.493 143 D N -0.198 120.201 120.400 -0.001 0.000 3.017 143 D HA -0.426 4.097 4.640 -0.196 0.000 0.220 143 D C -1.711 174.202 176.300 -0.646 0.000 1.141 143 D CA 1.372 55.190 54.000 -0.303 0.000 0.848 143 D CB -0.641 39.904 40.800 -0.425 0.000 1.102 143 D HN 0.210 8.525 8.370 0.046 0.082 0.427 144 F N -2.814 117.159 119.950 0.038 0.000 2.599 144 F HA 0.210 4.750 4.527 0.022 0.000 0.311 144 F C -2.087 173.738 175.800 0.041 0.000 1.076 144 F CA -0.887 57.139 58.000 0.043 0.000 0.937 144 F CB 4.091 43.141 39.000 0.083 0.000 1.282 144 F HN -0.749 7.630 8.300 0.165 0.020 0.460 145 N N 0.206 119.039 118.700 0.221 0.000 2.402 145 N HA 0.552 5.472 4.740 0.110 -0.114 0.294 145 N C -1.195 174.383 175.510 0.114 0.000 1.203 145 N CA -1.993 51.133 53.050 0.126 0.000 0.838 145 N CB 3.300 41.834 38.487 0.078 0.000 1.306 145 N HN 0.100 8.631 8.380 0.252 0.000 0.510 146 G N -3.209 105.632 108.800 0.068 0.000 2.489 146 G HA2 0.474 4.464 3.960 0.049 0.000 0.305 146 G HA3 0.474 4.635 3.960 0.030 -0.182 0.305 146 G C -3.121 171.793 174.900 0.024 0.000 1.311 146 G CA 0.553 45.678 45.100 0.042 0.000 0.813 146 G HN -0.162 8.163 8.290 0.059 0.000 0.480 147 V N -1.136 118.784 119.914 0.011 0.000 2.864 147 V HA 0.605 4.918 4.120 0.022 -0.179 0.314 147 V C -1.304 174.783 176.094 -0.012 0.000 1.073 147 V CA -1.868 60.439 62.300 0.010 0.000 0.956 147 V CB 4.537 36.370 31.823 0.017 0.000 1.023 147 V HN -0.125 8.069 8.190 0.006 0.000 0.435 148 V N 4.509 124.418 119.914 -0.008 0.000 2.322 148 V HA 0.336 4.613 4.120 -0.055 -0.191 0.258 148 V C -0.293 175.792 176.094 -0.015 0.000 1.074 148 V CA -1.384 60.897 62.300 -0.032 0.000 0.909 148 V CB 0.731 32.529 31.823 -0.040 0.000 1.090 148 V HN 0.534 8.733 8.190 0.015 0.000 0.486 149 E N 8.165 128.352 120.200 -0.022 0.000 2.106 149 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 149 E C -0.052 176.540 176.600 -0.013 0.000 0.984 149 E CA 2.334 58.727 56.400 -0.012 0.000 0.806 149 E CB 0.166 29.857 29.700 -0.015 0.000 0.750 149 E HN 0.046 8.387 8.360 -0.033 0.000 0.458 150 E N -1.986 118.196 120.200 -0.028 0.000 2.317 150 E HA 0.217 4.558 4.350 -0.014 0.000 0.270 150 E C -2.557 174.007 176.600 -0.060 0.000 0.885 150 E CA -0.889 55.493 56.400 -0.030 0.000 0.760 150 E CB 2.818 32.501 29.700 -0.028 0.000 1.227 150 E HN -0.673 7.663 8.360 -0.040 0.000 0.434 151 V N 2.418 122.286 119.914 -0.077 0.000 2.914 151 V HA 0.207 4.223 4.120 -0.174 0.000 0.314 151 V C -0.882 175.095 176.094 -0.195 0.000 1.084 151 V CA -1.380 60.808 62.300 -0.188 0.000 0.963 151 V CB 3.013 34.659 31.823 -0.295 0.000 1.025 151 V HN 0.273 8.438 8.190 -0.042 0.000 0.432 152 D N 4.186 124.449 120.400 -0.228 0.000 2.363 152 D HA 0.334 4.952 4.640 -0.036 0.000 0.258 152 D C -0.347 175.925 176.300 -0.046 0.000 1.259 152 D CA -0.972 52.973 54.000 -0.092 0.000 0.921 152 D CB 0.662 41.446 40.800 -0.027 0.000 1.201 152 D HN 0.246 8.476 8.370 -0.234 0.000 0.524 153 Y N 1.732 122.123 120.300 0.151 0.000 2.242 153 Y HA -0.385 4.374 4.550 0.348 0.000 0.291 153 Y C 1.663 177.660 175.900 0.162 0.000 1.137 153 Y CA 3.873 62.093 58.100 0.199 0.000 1.181 153 Y CB -0.112 38.413 38.460 0.108 0.000 0.989 153 Y HN 0.169 8.462 8.280 0.021 0.000 0.527 154 E N -0.729 119.619 120.200 0.246 0.000 2.077 154 E HA -0.214 4.226 4.350 0.150 0.000 0.193 154 E C 0.368 177.028 176.600 0.100 0.000 0.989 154 E CA 1.873 58.362 56.400 0.148 0.000 0.800 154 E CB -0.567 29.196 29.700 0.105 0.000 0.746 154 E HN 0.348 8.845 8.360 0.244 0.010 0.452 155 K N -3.505 116.939 120.400 0.073 0.000 2.444 155 K HA 0.094 4.421 4.320 0.012 0.000 0.193 155 K C -1.056 175.536 176.600 -0.014 0.000 1.024 155 K CA -0.526 55.773 56.287 0.019 0.000 1.077 155 K CB -0.198 32.301 32.500 -0.002 0.000 0.833 155 K HN -0.020 8.278 8.250 0.079 0.000 0.517 156 S N -2.912 112.820 115.700 0.053 0.000 3.628 156 S HA -0.394 4.248 4.470 0.287 0.000 0.373 156 S C -1.055 173.346 174.600 -0.333 0.000 0.968 156 S CA 0.722 58.867 58.200 -0.092 0.000 1.215 156 S CB -0.857 62.202 63.200 -0.235 0.000 0.912 156 S HN -0.624 7.555 8.310 0.146 0.219 0.495 157 R N -2.692 117.773 120.500 -0.058 0.000 2.626 157 R HA 0.424 4.642 4.340 -0.202 0.000 0.274 157 R C -2.155 174.162 176.300 0.030 0.000 1.031 157 R CA -1.619 54.431 56.100 -0.084 0.000 0.898 157 R CB 3.886 34.129 30.300 -0.095 0.000 1.222 157 R HN -0.225 8.091 8.270 0.076 0.000 0.455 158 L N 0.937 122.162 121.223 0.003 0.000 2.307 158 L HA 0.333 4.623 4.340 -0.084 0.000 0.284 158 L C -1.479 175.328 176.870 -0.104 0.000 1.023 158 L CA -1.050 53.749 54.840 -0.067 0.000 0.810 158 L CB 2.108 44.082 42.059 -0.142 0.000 1.231 158 L HN 0.487 8.693 8.230 -0.040 0.000 0.423 159 K N 5.313 125.654 120.400 -0.099 0.000 2.206 159 K HA 0.106 4.364 4.320 -0.104 0.000 0.268 159 K C -1.984 174.560 176.600 -0.094 0.000 1.111 159 K CA -0.174 56.057 56.287 -0.093 0.000 0.955 159 K CB -0.112 32.346 32.500 -0.070 0.000 1.406 159 K HN 0.682 8.781 8.250 -0.097 0.092 0.427 160 V N 5.957 125.801 119.914 -0.117 0.000 2.680 160 V HA 0.862 5.152 4.120 -0.074 -0.214 0.309 160 V C -0.750 175.274 176.094 -0.118 0.000 1.052 160 V CA -3.221 59.018 62.300 -0.102 0.000 0.908 160 V CB 3.569 35.328 31.823 -0.107 0.000 1.001 160 V HN 0.221 8.326 8.190 -0.141 0.000 0.431 161 S N 4.492 120.145 115.700 -0.078 0.000 2.549 161 S HA 0.525 5.177 4.470 -0.123 -0.255 0.297 161 S C -0.937 173.641 174.600 -0.038 0.000 1.115 161 S CA -2.055 56.100 58.200 -0.074 0.000 1.059 161 S CB 1.808 64.985 63.200 -0.037 0.000 1.046 161 S HN 0.010 8.289 8.310 -0.052 0.000 0.506 162 V N 2.751 122.650 119.914 -0.025 0.000 2.435 162 V HA 0.193 4.348 4.120 0.058 0.000 0.290 162 V C 0.286 176.407 176.094 0.044 0.000 1.030 162 V CA -1.625 60.699 62.300 0.039 0.000 0.881 162 V CB 2.244 34.119 31.823 0.087 0.000 0.983 162 V HN -0.155 7.921 8.190 -0.049 0.086 0.445 163 S N 8.219 123.954 115.700 0.060 0.000 3.024 163 S HA -0.089 4.559 4.470 0.053 -0.146 0.316 163 S C -0.459 174.153 174.600 0.020 0.000 1.197 163 S CA 1.127 59.359 58.200 0.053 0.000 1.097 163 S CB -0.944 62.294 63.200 0.064 0.000 1.471 163 S HN 0.490 8.850 8.310 0.083 0.000 0.543 164 I N 3.491 124.066 120.570 0.008 0.000 2.412 164 I HA 0.150 4.169 4.170 -0.251 0.000 0.296 164 I C 0.136 176.291 176.117 0.064 0.000 0.987 164 I CA -0.313 60.917 61.300 -0.116 0.000 1.180 164 I CB 1.519 39.450 38.000 -0.115 0.000 1.340 164 I HN 0.307 8.537 8.210 0.062 0.017 0.455 165 F N 5.094 125.037 119.950 -0.012 0.000 3.006 165 F HA -0.397 4.132 4.527 0.003 0.000 0.289 165 F C 0.453 176.258 175.800 0.008 0.000 0.772 165 F CA 0.475 58.474 58.000 -0.003 0.000 1.162 165 F CB -2.249 36.743 39.000 -0.014 0.000 1.382 165 F HN 0.692 8.623 8.300 -0.614 0.000 0.406 166 G N -4.099 104.768 108.800 0.111 0.000 2.159 166 G HA2 -0.479 3.517 3.960 0.060 0.000 0.256 166 G HA3 -0.479 3.533 3.960 0.087 0.000 0.256 166 G C -0.863 174.090 174.900 0.088 0.000 0.977 166 G CA -0.060 45.091 45.100 0.086 0.000 0.652 166 G HN 0.321 8.586 8.290 0.048 0.054 0.531 167 R N 0.247 120.816 120.500 0.115 0.000 2.670 167 R HA 0.280 4.659 4.340 0.065 0.000 0.289 167 R C -1.822 174.526 176.300 0.080 0.000 0.965 167 R CA -1.866 54.287 56.100 0.089 0.000 0.899 167 R CB 2.801 33.157 30.300 0.093 0.000 1.173 167 R HN -0.033 8.132 8.270 0.157 0.199 0.456 168 A N 2.467 125.319 122.820 0.053 0.000 2.462 168 A HA -0.030 4.433 4.320 0.042 -0.117 0.243 168 A C -0.189 177.420 177.584 0.042 0.000 1.076 168 A CA 0.123 52.184 52.037 0.040 0.000 0.773 168 A CB 0.325 19.338 19.000 0.022 0.000 1.010 168 A HN 0.361 8.538 8.150 0.044 0.000 0.493 169 T N 3.808 118.383 114.554 0.035 0.000 3.331 169 T HA 0.189 4.563 4.350 0.040 0.000 0.381 169 T C -2.181 172.485 174.700 -0.057 0.000 1.656 169 T CA -3.130 58.990 62.100 0.034 0.000 1.453 169 T CB -0.134 68.816 68.868 0.136 0.000 1.066 169 T HN -0.099 8.140 8.240 0.026 0.017 0.655 170 P HA -0.157 4.398 4.420 -0.096 -0.193 0.253 170 P C -1.248 175.961 177.300 -0.151 0.000 1.170 170 P CA 0.405 63.450 63.100 -0.092 0.000 0.806 170 P CB -0.823 30.843 31.700 -0.057 0.000 0.775 171 V N 0.281 120.050 119.914 -0.240 0.000 3.001 171 V HA 0.495 4.471 4.120 -0.241 0.000 0.314 171 V C -1.639 174.302 176.094 -0.255 0.000 1.099 171 V CA -3.055 59.050 62.300 -0.324 0.000 0.989 171 V CB 4.023 35.424 31.823 -0.704 0.000 1.040 171 V HN 0.686 8.609 8.190 -0.234 0.126 0.434 172 E N 2.439 122.514 120.200 -0.208 0.000 2.146 172 E HA 0.674 5.178 4.350 -0.147 -0.242 0.282 172 E C -0.025 176.475 176.600 -0.166 0.000 0.989 172 E CA -0.853 55.452 56.400 -0.158 0.000 0.799 172 E CB 0.951 30.582 29.700 -0.116 0.000 1.088 172 E HN 0.211 8.452 8.360 -0.199 0.000 0.397 173 L N 6.008 127.138 121.223 -0.154 0.000 2.370 173 L HA 0.654 5.057 4.340 -0.125 -0.138 0.266 173 L C -0.764 176.027 176.870 -0.132 0.000 1.002 173 L CA -1.778 52.981 54.840 -0.135 0.000 0.818 173 L CB 3.291 45.273 42.059 -0.129 0.000 1.325 173 L HN 0.255 8.397 8.230 -0.146 0.000 0.418 174 D N 1.251 121.561 120.400 -0.149 0.000 2.358 174 D HA 0.199 4.579 4.640 -0.433 0.000 0.244 174 D C 1.506 177.746 176.300 -0.099 0.000 1.163 174 D CA -0.586 53.253 54.000 -0.268 0.000 0.945 174 D CB 0.915 41.558 40.800 -0.261 0.000 1.152 174 D HN 0.647 9.446 8.370 -0.119 -0.501 0.451 175 F N -1.127 118.773 119.950 -0.085 0.000 2.134 175 F HA -0.349 4.022 4.527 -0.259 0.000 0.299 175 F C 1.624 177.424 175.800 -0.001 0.000 1.097 175 F CA 3.136 61.097 58.000 -0.064 0.000 1.264 175 F CB -0.409 38.663 39.000 0.119 0.000 1.001 175 F HN 0.489 8.155 8.300 -1.056 0.000 0.479 176 S N -3.152 112.640 115.700 0.152 0.000 2.436 176 S HA -0.194 4.362 4.470 0.143 0.000 0.228 176 S C 1.306 175.939 174.600 0.056 0.000 1.014 176 S CA 2.189 60.451 58.200 0.104 0.000 0.950 176 S CB -0.500 62.737 63.200 0.061 0.000 0.784 176 S HN -0.086 8.255 8.310 0.060 0.005 0.504 177 Q N -0.912 118.898 119.800 0.017 0.000 2.224 177 Q HA -0.150 4.204 4.340 0.022 0.000 0.203 177 Q C -0.774 175.239 176.000 0.023 0.000 0.970 177 Q CA 1.992 57.801 55.803 0.011 0.000 0.865 177 Q CB 0.804 29.529 28.738 -0.021 0.000 0.922 177 Q HN -0.077 8.053 8.270 -0.011 0.133 0.445 178 V N -9.015 110.906 119.914 0.012 0.000 3.001 178 V HA 0.887 5.126 4.120 0.030 -0.101 0.314 178 V C -1.541 174.578 176.094 0.042 0.000 1.099 178 V CA -3.504 58.798 62.300 0.003 0.000 0.989 178 V CB 3.021 34.800 31.823 -0.073 0.000 1.040 178 V HN -0.643 7.423 8.190 0.014 0.132 0.434 179 E N 0.808 121.050 120.200 0.071 0.000 2.207 179 E HA 0.322 4.790 4.350 0.197 0.000 0.270 179 E C -0.954 175.773 176.600 0.211 0.000 0.927 179 E CA -1.914 54.574 56.400 0.146 0.000 0.799 179 E CB 3.322 33.087 29.700 0.108 0.000 1.172 179 E HN 0.580 8.831 8.360 0.056 0.142 0.404 180 K N 3.034 123.650 120.400 0.361 0.000 2.401 180 K HA -0.187 4.496 4.320 0.605 0.000 0.278 180 K C -0.699 176.013 176.600 0.187 0.000 1.018 180 K CA 0.836 57.377 56.287 0.424 0.000 0.981 180 K CB 0.476 33.135 32.500 0.265 0.000 0.933 180 K HN 0.425 8.884 8.250 0.349 0.000 0.477 181 A N 0.000 122.914 122.820 0.156 0.000 0.000 181 A HA 0.000 4.365 4.320 0.075 0.000 0.000 181 A CA 0.000 52.090 52.037 0.089 0.000 0.000 181 A CB 0.000 19.046 19.000 0.076 0.000 0.000 181 A HN 0.000 8.267 8.150 0.195 0.000 0.000