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 2rms_1_B DATA FIRST_RESID 126 DATA SEQUENCE SSTWLSEAEM IALAGLLQMS QGEQTPNCVA SSLPSTSCPD PVSVSEDPGP DATA SEQUENCE SGDQSCSGTD T 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 126 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 126 S C 0.000 174.564 174.600 -0.059 0.000 1.055 126 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 126 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 127 S N 5.079 120.743 115.700 -0.059 0.000 2.410 127 S HA 0.203 4.522 4.470 -0.251 0.000 0.304 127 S C -0.634 173.817 174.600 -0.248 0.000 1.095 127 S CA -0.339 57.744 58.200 -0.196 0.000 1.089 127 S CB 0.340 63.449 63.200 -0.152 0.000 0.968 127 S HN -0.156 8.154 8.310 0.000 0.000 0.480 128 T N 4.871 119.237 114.554 -0.313 0.000 2.767 128 T HA 0.304 4.624 4.350 -0.050 0.000 0.288 128 T C -0.218 174.283 174.700 -0.331 0.000 0.963 128 T CA -0.438 61.543 62.100 -0.198 0.000 1.019 128 T CB 0.729 69.534 68.868 -0.105 0.000 0.923 128 T HN 0.119 8.172 8.240 -0.312 0.000 0.468 129 W N 4.401 125.701 121.300 -0.000 0.000 2.879 129 W HA 0.183 4.843 4.660 -0.000 0.000 0.491 129 W C 0.027 176.546 176.519 -0.000 0.000 1.615 129 W CA -0.539 56.806 57.345 -0.000 0.000 1.532 129 W CB 0.458 29.918 29.460 -0.000 0.000 2.340 129 W HN -0.021 8.303 8.180 0.241 0.000 0.706 130 L N -0.108 121.303 121.223 0.312 0.000 2.367 130 L HA -0.116 4.296 4.340 0.120 0.000 0.215 130 L C 0.618 177.560 176.870 0.120 0.000 1.197 130 L CA -0.439 54.497 54.840 0.160 0.000 0.836 130 L CB 0.394 42.530 42.059 0.129 0.000 1.242 130 L HN -0.109 8.380 8.230 0.432 0.000 0.553 131 S N -0.552 115.193 115.700 0.075 0.000 2.550 131 S HA -0.170 4.331 4.470 0.052 0.000 0.285 131 S C 1.143 175.774 174.600 0.053 0.000 1.326 131 S CA 0.296 58.528 58.200 0.054 0.000 1.037 131 S CB 0.749 63.970 63.200 0.036 0.000 0.838 131 S HN -0.124 8.225 8.310 0.066 0.000 0.519 132 E N 3.621 123.847 120.200 0.043 0.000 2.208 132 E HA -0.210 4.166 4.350 0.042 0.000 0.193 132 E C 1.143 177.754 176.600 0.019 0.000 0.988 132 E CA 2.072 58.493 56.400 0.035 0.000 0.828 132 E CB -0.214 29.504 29.700 0.031 0.000 0.763 132 E HN 0.555 8.938 8.360 0.039 0.000 0.478 133 A N 0.643 123.473 122.820 0.017 0.000 1.858 133 A HA -0.277 4.047 4.320 0.006 0.000 0.216 133 A C 1.700 179.286 177.584 0.003 0.000 1.190 133 A CA 3.406 55.448 52.037 0.009 0.000 0.617 133 A CB -0.886 18.120 19.000 0.010 0.000 0.827 133 A HN -0.415 7.720 8.150 0.021 0.027 0.443 134 E N -1.895 118.309 120.200 0.007 0.000 2.204 134 E HA -0.257 4.090 4.350 -0.005 0.000 0.194 134 E C 2.118 178.708 176.600 -0.017 0.000 0.989 134 E CA 2.441 58.840 56.400 -0.002 0.000 0.824 134 E CB -1.123 28.581 29.700 0.007 0.000 0.756 134 E HN 0.418 8.787 8.360 0.015 0.000 0.477 135 M N 0.641 120.233 119.600 -0.014 0.000 2.175 135 M HA -0.285 4.152 4.480 -0.072 0.000 0.264 135 M C 1.950 178.225 176.300 -0.042 0.000 1.063 135 M CA 3.619 58.895 55.300 -0.041 0.000 1.119 135 M CB 0.097 32.682 32.600 -0.024 0.000 1.377 135 M HN -0.804 7.379 8.290 0.004 0.109 0.415 136 I N -0.511 120.046 120.570 -0.022 0.000 2.193 136 I HA -0.487 3.668 4.170 -0.024 0.000 0.240 136 I C 1.318 177.421 176.117 -0.023 0.000 1.084 136 I CA 3.634 64.922 61.300 -0.020 0.000 1.365 136 I CB -0.297 37.698 38.000 -0.009 0.000 1.064 136 I HN -0.228 7.960 8.210 -0.012 0.014 0.410 137 A N 0.038 122.847 122.820 -0.018 0.000 1.883 137 A HA -0.305 4.006 4.320 -0.016 0.000 0.217 137 A C 2.320 179.889 177.584 -0.026 0.000 1.186 137 A CA 3.372 55.398 52.037 -0.018 0.000 0.624 137 A CB -0.735 18.258 19.000 -0.013 0.000 0.822 137 A HN -0.223 7.918 8.150 -0.014 0.000 0.444 138 L N -2.479 118.723 121.223 -0.034 0.000 2.017 138 L HA -0.312 4.006 4.340 -0.037 0.000 0.208 138 L C 2.154 178.994 176.870 -0.050 0.000 1.073 138 L CA 2.519 57.332 54.840 -0.045 0.000 0.745 138 L CB -1.411 40.613 42.059 -0.059 0.000 0.894 138 L HN -0.251 7.959 8.230 -0.033 0.000 0.432 139 A N -1.149 121.638 122.820 -0.055 0.000 1.903 139 A HA -0.394 3.886 4.320 -0.067 0.000 0.219 139 A C 2.398 179.958 177.584 -0.040 0.000 1.191 139 A CA 3.270 55.274 52.037 -0.055 0.000 0.638 139 A CB -0.883 18.087 19.000 -0.050 0.000 0.823 139 A HN -0.113 8.004 8.150 -0.056 0.000 0.451 140 G N -2.910 105.871 108.800 -0.031 0.000 2.432 140 G HA2 -0.317 3.630 3.960 -0.023 0.000 0.219 140 G HA3 -0.317 3.631 3.960 -0.020 0.000 0.219 140 G C 1.322 176.208 174.900 -0.024 0.000 1.135 140 G CA 1.493 46.578 45.100 -0.024 0.000 0.767 140 G HN -0.269 8.003 8.290 -0.030 0.000 0.550 141 L N 2.426 123.634 121.223 -0.027 0.000 1.976 141 L HA -0.403 3.925 4.340 -0.020 0.000 0.209 141 L C 1.779 178.633 176.870 -0.026 0.000 1.071 141 L CA 3.212 58.037 54.840 -0.025 0.000 0.746 141 L CB -0.150 41.893 42.059 -0.026 0.000 0.890 141 L HN -0.456 7.628 8.230 -0.029 0.129 0.432 142 L N -4.293 116.910 121.223 -0.033 0.000 2.275 142 L HA -0.303 4.019 4.340 -0.030 0.000 0.215 142 L C 2.005 178.857 176.870 -0.029 0.000 1.119 142 L CA 2.230 57.050 54.840 -0.034 0.000 0.790 142 L CB -1.481 40.551 42.059 -0.045 0.000 0.919 142 L HN -0.130 8.077 8.230 -0.039 0.000 0.443 143 Q N -3.337 116.446 119.800 -0.028 0.000 2.269 143 Q HA -0.156 4.170 4.340 -0.023 0.000 0.201 143 Q C 1.581 177.570 176.000 -0.018 0.000 0.946 143 Q CA 2.119 57.908 55.803 -0.023 0.000 0.877 143 Q CB 0.756 29.480 28.738 -0.023 0.000 0.963 143 Q HN -0.437 7.676 8.270 -0.030 0.139 0.472 144 M N -0.159 119.431 119.600 -0.018 0.000 2.287 144 M HA -0.165 4.308 4.480 -0.013 0.000 0.266 144 M C 1.420 177.712 176.300 -0.013 0.000 1.079 144 M CA 3.036 58.327 55.300 -0.014 0.000 1.146 144 M CB 0.298 32.890 32.600 -0.014 0.000 1.374 144 M HN 0.055 8.138 8.290 -0.020 0.194 0.435 145 S N -0.535 115.156 115.700 -0.015 0.000 2.500 145 S HA -0.270 4.193 4.470 -0.012 0.000 0.239 145 S C 0.453 175.045 174.600 -0.013 0.000 0.989 145 S CA 2.715 60.906 58.200 -0.014 0.000 0.951 145 S CB 0.089 63.280 63.200 -0.015 0.000 0.759 145 S HN -0.356 7.944 8.310 -0.017 0.000 0.523 146 Q N -4.070 115.721 119.800 -0.014 0.000 2.179 146 Q HA 0.160 4.494 4.340 -0.011 0.000 0.244 146 Q C 0.273 176.266 176.000 -0.011 0.000 0.808 146 Q CA -0.267 55.529 55.803 -0.012 0.000 0.955 146 Q CB 0.670 29.400 28.738 -0.014 0.000 1.141 146 Q HN -0.180 7.899 8.270 -0.015 0.182 0.485 147 G N 1.728 110.521 108.800 -0.012 0.000 3.197 147 G HA2 -0.036 3.918 3.960 -0.010 0.000 0.257 147 G HA3 -0.036 4.068 3.960 -0.011 -0.150 0.257 147 G C -0.843 174.052 174.900 -0.008 0.000 0.835 147 G CA 0.331 45.425 45.100 -0.010 0.000 2.001 147 G HN -0.213 7.868 8.290 -0.013 0.201 0.625 148 E N -0.573 119.622 120.200 -0.008 0.000 2.794 148 E HA 0.145 4.492 4.350 -0.006 0.000 0.203 148 E C -1.205 175.391 176.600 -0.006 0.000 0.953 148 E CA -0.418 55.978 56.400 -0.007 0.000 1.284 148 E CB 0.444 30.140 29.700 -0.007 0.000 1.077 148 E HN -0.208 8.073 8.360 -0.008 0.074 0.508 149 Q N -1.141 118.656 119.800 -0.006 0.000 1.734 149 Q HA 0.120 4.457 4.340 -0.005 0.000 0.147 149 Q C -0.856 175.141 176.000 -0.005 0.000 0.447 149 Q CA 1.683 57.483 55.803 -0.005 0.000 0.734 149 Q CB 1.418 30.153 28.738 -0.005 0.000 0.855 149 Q HN -0.764 7.502 8.270 -0.007 0.000 0.259 150 T N -1.382 113.168 114.554 -0.006 0.000 2.999 150 T HA 0.421 4.853 4.350 -0.005 -0.085 0.247 150 T C -0.915 173.781 174.700 -0.006 0.000 1.012 150 T CA -0.182 61.915 62.100 -0.005 0.000 1.048 150 T CB -0.691 68.174 68.868 -0.005 0.000 1.020 150 T HN 0.114 8.350 8.240 -0.006 0.000 0.478 151 P HA -0.140 4.275 4.420 -0.009 0.000 0.214 151 P C -0.282 177.012 177.300 -0.008 0.000 1.169 151 P CA 1.868 64.963 63.100 -0.009 0.000 0.908 151 P CB 0.087 31.780 31.700 -0.011 0.000 0.791 152 N N -5.055 113.640 118.700 -0.008 0.000 2.782 152 N HA -0.021 4.715 4.740 -0.008 0.000 0.244 152 N C -0.225 175.281 175.510 -0.006 0.000 1.029 152 N CA 0.422 53.467 53.050 -0.008 0.000 0.999 152 N CB 1.512 39.994 38.487 -0.009 0.000 1.634 152 N HN 0.249 8.624 8.380 -0.008 0.000 0.478 153 C N 1.410 120.707 119.300 -0.006 0.000 2.705 153 C HA -0.130 4.327 4.460 -0.005 0.000 0.365 153 C C -1.879 173.108 174.990 -0.005 0.000 1.353 153 C CA 0.402 59.416 59.018 -0.005 0.000 2.339 153 C CB 1.189 28.925 27.740 -0.005 0.000 2.576 153 C HN -0.150 8.075 8.230 -0.007 0.000 0.716 154 V N 3.146 123.058 119.914 -0.004 0.000 2.326 154 V HA 0.190 4.308 4.120 -0.004 0.000 0.281 154 V C -1.103 174.989 176.094 -0.003 0.000 1.015 154 V CA 0.241 62.539 62.300 -0.004 0.000 0.823 154 V CB 0.203 32.024 31.823 -0.003 0.000 1.009 154 V HN -0.017 8.171 8.190 -0.004 0.000 0.436 155 A N 7.112 129.930 122.820 -0.003 0.000 2.582 155 A HA 0.248 4.566 4.320 -0.003 0.000 0.297 155 A C -2.129 175.453 177.584 -0.003 0.000 1.059 155 A CA -0.109 51.926 52.037 -0.003 0.000 0.705 155 A CB 2.047 21.045 19.000 -0.003 0.000 1.279 155 A HN 0.045 8.193 8.150 -0.004 0.000 0.404 156 S N 0.208 115.906 115.700 -0.003 0.000 3.471 156 S HA -0.185 4.283 4.470 -0.002 0.000 0.577 156 S C -0.311 174.288 174.600 -0.002 0.000 0.626 156 S CA -0.040 58.158 58.200 -0.003 0.000 1.399 156 S CB 0.416 63.614 63.200 -0.003 0.000 0.984 156 S HN 0.064 8.373 8.310 -0.003 0.000 0.905 157 S N 3.018 118.717 115.700 -0.002 0.000 2.631 157 S HA 0.036 4.504 4.470 -0.002 0.000 0.217 157 S C 1.026 175.625 174.600 -0.002 0.000 0.958 157 S CA 0.997 59.196 58.200 -0.002 0.000 0.920 157 S CB 0.084 63.283 63.200 -0.002 0.000 0.776 157 S HN 0.420 8.729 8.310 -0.002 0.000 0.517 158 L N 1.151 122.373 121.223 -0.002 0.000 2.049 158 L HA 0.006 4.346 4.340 -0.002 0.000 0.203 158 L C 0.061 176.930 176.870 -0.002 0.000 1.074 158 L CA 2.198 57.037 54.840 -0.002 0.000 0.749 158 L CB -3.085 38.972 42.059 -0.002 0.000 0.907 158 L HN -0.632 7.497 8.230 -0.002 0.100 0.439 159 P HA -0.052 4.367 4.420 -0.002 0.000 0.205 159 P C -0.324 176.975 177.300 -0.002 0.000 1.203 159 P CA 1.177 64.276 63.100 -0.002 0.000 0.926 159 P CB 0.367 32.065 31.700 -0.003 0.000 0.767 160 S N -3.243 112.455 115.700 -0.003 0.000 2.461 160 S HA 0.194 4.662 4.470 -0.002 0.000 0.245 160 S C -1.688 172.911 174.600 -0.003 0.000 1.039 160 S CA 0.483 58.681 58.200 -0.003 0.000 1.077 160 S CB 0.085 63.284 63.200 -0.003 0.000 1.171 160 S HN -0.042 8.266 8.310 -0.003 0.000 0.433 161 T N 6.259 120.811 114.554 -0.002 0.000 3.177 161 T HA 0.224 4.572 4.350 -0.003 0.000 0.262 161 T C 0.455 175.153 174.700 -0.002 0.000 0.959 161 T CA 1.341 63.439 62.100 -0.002 0.000 0.996 161 T CB 1.064 69.931 68.868 -0.002 0.000 1.185 161 T HN 0.342 8.581 8.240 -0.002 0.000 0.486 162 S N 1.832 117.531 115.700 -0.002 0.000 2.548 162 S HA -0.010 4.459 4.470 -0.001 0.000 0.215 162 S C -0.329 174.270 174.600 -0.001 0.000 0.976 162 S CA 1.037 59.237 58.200 -0.001 0.000 0.908 162 S CB 0.365 63.564 63.200 -0.001 0.000 0.781 162 S HN 0.323 8.632 8.310 -0.002 0.000 0.519 163 C N 1.334 120.633 119.300 -0.001 0.000 3.188 163 C HA 0.453 4.913 4.460 -0.001 0.000 0.230 163 C C -1.105 173.885 174.990 -0.001 0.000 1.239 163 C CA -3.438 55.579 59.018 -0.001 0.000 1.494 163 C CB 0.919 28.659 27.740 -0.001 0.000 1.798 163 C HN -0.207 7.963 8.230 -0.002 0.059 0.458 164 P HA 0.039 4.458 4.420 -0.002 0.000 0.214 164 P C -0.692 176.607 177.300 -0.001 0.000 1.162 164 P CA 1.393 64.492 63.100 -0.002 0.000 0.871 164 P CB 0.944 32.643 31.700 -0.002 0.000 0.783 165 D N -3.235 117.164 120.400 -0.001 0.000 3.361 165 D HA 0.191 4.831 4.640 -0.000 0.000 0.246 165 D C -2.409 173.891 176.300 0.000 0.000 1.395 165 D CA -1.228 52.772 54.000 0.000 0.000 0.839 165 D CB 0.150 40.951 40.800 0.000 0.000 1.469 165 D HN -0.221 8.148 8.370 -0.001 0.000 0.636 166 P HA 0.103 4.523 4.420 0.000 0.000 0.272 166 P C -0.273 177.028 177.300 0.001 0.000 1.248 166 P CA -0.526 62.575 63.100 0.000 0.000 0.799 166 P CB 0.861 32.562 31.700 0.000 0.000 0.997 167 V N -1.353 118.562 119.914 0.001 0.000 3.406 167 V HA -0.042 4.079 4.120 0.001 0.000 0.263 167 V C -0.412 175.683 176.094 0.001 0.000 1.172 167 V CA 0.776 63.077 62.300 0.001 0.000 1.140 167 V CB -0.372 31.452 31.823 0.001 0.000 0.784 167 V HN 0.085 8.276 8.190 0.001 0.000 0.467 168 S N 0.987 116.688 115.700 0.001 0.000 3.454 168 S HA -0.202 4.269 4.470 0.001 0.000 0.508 168 S C -1.397 173.204 174.600 0.001 0.000 0.738 168 S CA 1.081 59.281 58.200 0.001 0.000 1.383 168 S CB 0.095 63.295 63.200 0.001 0.000 0.945 168 S HN -0.141 8.123 8.310 0.001 0.047 0.768 169 V N 1.586 121.500 119.914 0.001 0.000 3.023 169 V HA 0.337 4.458 4.120 0.001 0.000 0.294 169 V C -2.154 173.940 176.094 0.001 0.000 1.324 169 V CA 0.079 62.379 62.300 0.001 0.000 0.979 169 V CB 2.151 33.975 31.823 0.001 0.000 1.093 169 V HN -0.348 7.843 8.190 0.001 0.000 0.434 170 S N 5.906 121.607 115.700 0.001 0.000 2.570 170 S HA 0.114 4.585 4.470 0.000 0.000 0.270 170 S C -1.504 173.096 174.600 0.001 0.000 1.149 170 S CA -0.580 57.620 58.200 0.001 0.000 0.837 170 S CB 1.119 64.319 63.200 0.000 0.000 1.124 170 S HN -0.179 8.131 8.310 0.001 0.000 0.465 171 E N 1.856 122.057 120.200 0.000 0.000 2.413 171 E HA -0.116 4.234 4.350 0.001 0.000 0.263 171 E C -0.080 176.520 176.600 0.000 0.000 1.015 171 E CA 0.418 56.819 56.400 0.000 0.000 0.916 171 E CB 0.644 30.344 29.700 0.000 0.000 0.947 171 E HN 0.152 8.512 8.360 0.000 0.000 0.440 172 D N 6.572 126.973 120.400 0.000 0.000 2.536 172 D HA -0.073 4.522 4.640 0.001 0.045 0.260 172 D C -0.693 175.607 176.300 0.000 0.000 1.270 172 D CA 0.455 54.455 54.000 0.000 0.000 0.934 172 D CB -0.346 40.454 40.800 0.001 0.000 1.129 172 D HN 0.315 8.685 8.370 0.001 0.000 0.533 173 P HA 0.111 4.531 4.420 0.000 0.000 0.209 173 P C -0.843 176.457 177.300 0.000 0.000 1.158 173 P CA -0.188 62.912 63.100 0.000 0.000 0.899 173 P CB 1.245 32.945 31.700 0.000 0.000 0.756 174 G N -2.888 105.912 108.800 0.000 0.000 2.500 174 G HA2 0.149 4.147 3.960 0.000 0.000 0.299 174 G HA3 0.149 4.109 3.960 0.000 0.000 0.299 174 G C -3.039 171.861 174.900 0.000 0.000 1.242 174 G CA -0.019 45.081 45.100 0.000 0.000 0.859 174 G HN -0.554 7.737 8.290 0.000 0.000 0.481 175 P HA -0.021 4.399 4.420 0.000 0.000 0.250 175 P C -1.237 176.063 177.300 0.000 0.000 1.161 175 P CA 1.004 64.105 63.100 0.000 0.000 0.863 175 P CB -0.589 31.111 31.700 0.000 0.000 0.827 176 S N 2.082 117.782 115.700 0.001 0.000 2.883 176 S HA 0.108 4.578 4.470 0.001 0.000 0.227 176 S C -1.022 173.578 174.600 0.001 0.000 0.779 176 S CA -0.212 57.988 58.200 0.001 0.000 1.232 176 S CB 0.584 63.785 63.200 0.001 0.000 1.314 176 S HN 0.319 8.629 8.310 0.001 0.000 0.554 177 G N 0.852 109.652 108.800 0.001 0.000 2.592 177 G HA2 -0.252 3.708 3.960 0.001 0.000 0.685 177 G HA3 -0.252 3.708 3.960 0.001 0.000 0.685 177 G C -2.207 172.694 174.900 0.001 0.000 1.278 177 G CA -0.582 44.518 45.100 0.001 0.000 0.822 177 G HN -0.825 7.465 8.290 0.001 0.000 0.652 178 D N 0.973 121.374 120.400 0.001 0.000 2.352 178 D HA 0.008 4.648 4.640 0.001 0.000 0.236 178 D C 0.426 176.727 176.300 0.001 0.000 1.148 178 D CA 0.555 54.555 54.000 0.001 0.000 0.844 178 D CB 0.077 40.878 40.800 0.001 0.000 0.933 178 D HN 0.308 8.679 8.370 0.001 0.000 0.507 179 Q N -0.236 119.565 119.800 0.001 0.000 1.889 179 Q HA -0.225 4.116 4.340 0.001 0.000 0.211 179 Q C -0.072 175.929 176.000 0.001 0.000 0.988 179 Q CA 2.422 58.225 55.803 0.001 0.000 0.861 179 Q CB 0.524 29.262 28.738 0.001 0.000 0.922 179 Q HN 0.196 8.353 8.270 0.001 0.113 0.425 180 S N -5.089 110.611 115.700 0.001 0.000 2.849 180 S HA 0.075 4.545 4.470 0.001 0.000 0.226 180 S C -1.187 173.413 174.600 0.001 0.000 0.809 180 S CA -0.233 57.968 58.200 0.001 0.000 1.324 180 S CB 0.678 63.878 63.200 0.001 0.000 1.275 180 S HN 0.093 8.404 8.310 0.001 0.000 0.585 181 C N -0.418 118.882 119.300 0.001 0.000 2.679 181 C HA 0.346 4.981 4.460 0.001 -0.175 0.354 181 C C -1.824 173.167 174.990 0.001 0.000 1.067 181 C CA -1.234 57.785 59.018 0.001 0.000 1.317 181 C CB 1.198 28.938 27.740 0.001 0.000 1.843 181 C HN -0.457 7.773 8.230 0.001 0.000 0.459 182 S N 4.612 120.313 115.700 0.001 0.000 2.856 182 S HA -0.041 4.639 4.470 0.000 -0.209 0.140 182 S C 0.090 174.690 174.600 0.000 0.000 0.931 182 S CA -0.080 58.121 58.200 0.001 0.000 0.993 182 S CB -0.063 63.138 63.200 0.001 0.000 1.688 182 S HN -0.098 8.384 8.310 0.001 -0.172 0.529 183 G N 3.797 112.597 108.800 0.000 0.000 2.698 183 G HA2 -0.332 3.771 3.960 0.000 0.000 0.337 183 G HA3 -0.332 3.628 3.960 0.000 0.000 0.337 183 G C -0.376 174.524 174.900 0.000 0.000 1.196 183 G CA 1.604 46.704 45.100 0.000 0.000 0.965 183 G HN 0.277 8.523 8.290 0.000 0.044 0.550 184 T N 0.503 115.057 114.554 0.000 0.000 3.491 184 T HA 0.112 4.463 4.350 0.000 0.000 0.284 184 T C -1.134 173.566 174.700 0.000 0.000 0.905 184 T CA 0.708 62.808 62.100 0.000 0.000 1.017 184 T CB 1.023 69.892 68.868 0.000 0.000 1.202 184 T HN 0.025 8.266 8.240 0.000 0.000 0.518 185 D N -1.691 118.709 120.400 0.000 0.000 2.107 185 D HA 0.132 4.773 4.640 0.000 0.000 0.458 185 D C -0.267 176.033 176.300 0.000 0.000 0.958 185 D CA 0.570 54.570 54.000 0.000 0.000 0.966 185 D CB 0.862 41.662 40.800 0.000 0.000 1.526 185 D HN -0.420 7.950 8.370 0.000 0.000 0.505 186 T N 0.000 114.554 114.554 0.000 0.000 3.816 186 T HA 0.000 4.350 4.350 0.000 0.000 0.228 186 T CA 0.000 62.100 62.100 0.000 0.000 1.349 186 T CB 0.000 68.868 68.868 0.000 0.000 0.612 186 T HN 0.000 8.240 8.240 0.000 0.000 0.658