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 1wj0_9_A DATA FIRST_RESID 124 DATA SEQUENCE AICCQVDNCG ADLSKVKDYH RRHKVCEIHS KATTALVGGI MQRFCQQCSR DATA SEQUENCE FHVLEEFD 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 124 A HA 0.000 4.325 4.320 0.009 0.000 0.244 124 A C 0.000 177.589 177.584 0.008 0.000 1.274 124 A CA 0.000 52.042 52.037 0.008 0.000 0.836 124 A CB 0.000 19.005 19.000 0.007 0.000 0.831 125 I N 1.683 122.260 120.570 0.011 0.000 2.577 125 I HA 0.223 4.400 4.170 0.012 0.000 0.305 125 I C -0.662 175.464 176.117 0.016 0.000 0.986 125 I CA -0.775 60.533 61.300 0.013 0.000 1.189 125 I CB 2.166 40.174 38.000 0.013 0.000 1.355 125 I HN 0.366 8.583 8.210 0.012 0.000 0.476 126 C N 2.948 122.259 119.300 0.018 0.000 2.397 126 C HA 0.276 4.747 4.460 0.018 0.000 0.343 126 C C -0.193 174.814 174.990 0.029 0.000 1.188 126 C CA -0.558 58.472 59.018 0.020 0.000 1.992 126 C CB 1.745 29.495 27.740 0.017 0.000 2.358 126 C HN -0.057 8.184 8.230 0.018 0.000 0.518 127 C N 5.375 124.695 119.300 0.033 0.000 2.611 127 C HA -0.111 4.381 4.460 0.054 0.000 0.416 127 C C 0.960 175.974 174.990 0.040 0.000 1.366 127 C CA 1.385 60.431 59.018 0.048 0.000 1.761 127 C CB 0.829 28.611 27.740 0.071 0.000 2.619 127 C HN -0.029 8.219 8.230 0.029 0.000 0.606 128 Q N 6.902 126.742 119.800 0.068 0.000 2.230 128 Q HA -0.216 4.143 4.340 0.032 0.000 0.202 128 Q C 0.548 176.520 176.000 -0.046 0.000 0.963 128 Q CA 1.179 57.011 55.803 0.047 0.000 0.866 128 Q CB 0.121 28.936 28.738 0.130 0.000 0.931 128 Q HN -0.033 8.304 8.270 0.111 0.000 0.452 129 V N 1.119 120.960 119.914 -0.121 0.000 2.788 129 V HA -0.398 3.483 4.120 -0.397 0.000 0.307 129 V C -0.296 175.699 176.094 -0.166 0.000 1.069 129 V CA 1.408 63.516 62.300 -0.321 0.000 1.173 129 V CB 0.210 31.570 31.823 -0.772 0.000 0.925 129 V HN -0.878 7.264 8.190 -0.040 0.024 0.492 130 D N 6.396 126.703 120.400 -0.154 0.000 2.313 130 D HA -0.074 4.536 4.640 -0.051 0.000 0.247 130 D C -0.144 176.142 176.300 -0.024 0.000 1.094 130 D CA 1.349 55.307 54.000 -0.070 0.000 0.925 130 D CB 1.853 42.613 40.800 -0.066 0.000 1.188 130 D HN 0.478 8.604 8.370 -0.211 0.117 0.430 131 N N -1.209 117.491 118.700 -0.001 0.000 2.741 131 N HA -0.311 4.438 4.740 0.014 0.000 0.250 131 N C -1.493 174.047 175.510 0.050 0.000 1.115 131 N CA 1.217 54.280 53.050 0.021 0.000 0.724 131 N CB -0.341 38.159 38.487 0.023 0.000 1.090 131 N HN 0.259 8.635 8.380 -0.008 0.000 0.558 132 C N -0.996 118.337 119.300 0.054 0.000 2.442 132 C HA 0.231 4.742 4.460 0.086 0.000 0.335 132 C C 0.300 175.321 174.990 0.053 0.000 1.134 132 C CA -0.886 58.187 59.018 0.091 0.000 1.344 132 C CB 0.247 28.111 27.740 0.207 0.000 1.956 132 C HN -0.281 7.939 8.230 0.029 0.027 0.438 133 G N 5.801 114.623 108.800 0.037 0.000 3.518 133 G HA2 0.123 4.096 3.960 0.021 0.000 0.273 133 G HA3 0.123 4.093 3.960 0.016 0.000 0.273 133 G C -0.615 174.296 174.900 0.019 0.000 1.199 133 G CA -0.532 44.582 45.100 0.023 0.000 0.899 133 G HN 0.266 8.577 8.290 0.035 0.000 0.533 134 A N 1.129 123.966 122.820 0.028 0.000 2.524 134 A HA -0.106 4.215 4.320 0.002 0.000 0.250 134 A C -1.289 176.300 177.584 0.010 0.000 1.078 134 A CA 0.614 52.660 52.037 0.014 0.000 0.761 134 A CB 0.634 19.644 19.000 0.018 0.000 1.012 134 A HN -0.701 7.378 8.150 0.048 0.100 0.500 135 D N 2.138 122.538 120.400 0.001 0.000 2.198 135 D HA 0.079 4.724 4.640 0.008 0.000 0.245 135 D C 0.353 176.655 176.300 0.002 0.000 1.079 135 D CA -0.565 53.437 54.000 0.004 0.000 0.854 135 D CB 1.659 42.461 40.800 0.003 0.000 1.148 135 D HN 0.062 8.429 8.370 -0.004 0.000 0.456 136 L N 6.021 127.250 121.223 0.010 0.000 3.001 136 L HA 0.192 4.541 4.340 0.015 0.000 0.234 136 L C -0.724 176.158 176.870 0.021 0.000 1.321 136 L CA -0.674 54.176 54.840 0.018 0.000 1.138 136 L CB -1.694 40.380 42.059 0.025 0.000 1.503 136 L HN 0.164 8.401 8.230 0.012 0.000 0.487 137 S N -0.391 115.318 115.700 0.015 0.000 2.499 137 S HA -0.003 4.476 4.470 0.016 0.000 0.225 137 S C 0.612 175.222 174.600 0.017 0.000 1.050 137 S CA 1.505 59.714 58.200 0.014 0.000 0.928 137 S CB 0.512 63.718 63.200 0.009 0.000 0.803 137 S HN -0.620 7.599 8.310 0.010 0.097 0.506 138 K N 1.027 121.437 120.400 0.016 0.000 2.577 138 K HA 0.096 4.426 4.320 0.017 0.000 0.210 138 K C -1.428 175.190 176.600 0.031 0.000 1.048 138 K CA -0.163 56.135 56.287 0.018 0.000 1.188 138 K CB 0.072 32.577 32.500 0.009 0.000 0.910 138 K HN -0.003 8.254 8.250 0.012 0.000 0.483 139 V N -5.785 114.157 119.914 0.046 0.000 2.994 139 V HA 0.358 4.533 4.120 0.093 0.000 0.318 139 V C -0.239 175.900 176.094 0.075 0.000 1.085 139 V CA -2.236 60.115 62.300 0.085 0.000 0.998 139 V CB 2.922 34.821 31.823 0.127 0.000 1.063 139 V HN -0.933 7.180 8.190 0.039 0.100 0.447 140 K N 1.718 122.172 120.400 0.090 0.000 1.991 140 K HA -0.100 4.247 4.320 0.045 0.000 0.208 140 K C 0.495 177.129 176.600 0.056 0.000 1.038 140 K CA 2.314 58.637 56.287 0.061 0.000 0.943 140 K CB 0.200 32.731 32.500 0.052 0.000 0.736 140 K HN 0.508 8.834 8.250 0.127 0.000 0.440 141 D N -6.641 113.801 120.400 0.070 0.000 1.412 141 D HA -0.026 4.636 4.640 0.035 0.000 0.786 141 D C 0.940 177.266 176.300 0.044 0.000 0.571 141 D CA 0.933 54.960 54.000 0.046 0.000 1.290 141 D CB 0.195 41.012 40.800 0.028 0.000 1.180 141 D HN -0.272 8.152 8.370 0.089 0.000 0.439 142 Y N 0.111 120.363 120.300 -0.080 0.000 2.298 142 Y HA -0.379 4.141 4.550 -0.050 0.000 0.287 142 Y C 0.431 176.256 175.900 -0.125 0.000 1.164 142 Y CA 3.194 61.219 58.100 -0.125 0.000 1.229 142 Y CB 0.098 38.419 38.460 -0.232 0.000 0.977 142 Y HN -0.152 8.218 8.280 0.150 0.000 0.538 143 H N -4.824 114.339 119.070 0.156 0.000 2.582 143 H HA 0.021 4.597 4.556 0.033 0.000 0.269 143 H C 0.666 175.987 175.328 -0.010 0.000 0.962 143 H CA 1.080 57.158 56.048 0.051 0.000 1.230 143 H CB 0.406 30.189 29.762 0.034 0.000 1.445 143 H HN -0.241 8.071 8.280 0.111 0.034 0.528 144 R N -2.100 118.458 120.500 0.095 0.000 2.721 144 R HA 0.001 4.364 4.340 0.037 0.000 0.296 144 R C -0.154 176.123 176.300 -0.039 0.000 1.174 144 R CA 0.517 56.635 56.100 0.031 0.000 1.129 144 R CB -1.096 29.223 30.300 0.031 0.000 1.316 144 R HN -0.666 7.528 8.270 0.096 0.133 0.571 145 R N -1.941 118.501 120.500 -0.097 0.000 2.243 145 R HA 0.067 4.283 4.340 -0.206 0.000 0.193 145 R C 0.229 176.312 176.300 -0.361 0.000 0.933 145 R CA 1.040 56.976 56.100 -0.274 0.000 1.105 145 R CB 1.257 31.296 30.300 -0.435 0.000 1.169 145 R HN -0.276 7.865 8.270 -0.046 0.102 0.599 146 H N -0.549 118.513 119.070 -0.012 0.000 2.487 146 H HA 0.209 4.793 4.556 0.046 0.000 0.290 146 H C -1.114 174.241 175.328 0.045 0.000 1.081 146 H CA -0.724 55.351 56.048 0.044 0.000 1.116 146 H CB 0.478 30.323 29.762 0.139 0.000 1.560 146 H HN -0.059 8.223 8.280 0.002 0.000 0.548 147 K N -2.165 118.284 120.400 0.082 0.000 4.868 147 K HA -0.358 3.989 4.320 0.045 0.000 0.314 147 K C -1.985 174.655 176.600 0.066 0.000 0.932 147 K CA 0.817 57.147 56.287 0.072 0.000 0.998 147 K CB -1.817 30.737 32.500 0.091 0.000 1.704 147 K HN -0.065 8.121 8.250 0.029 0.081 0.426 148 V N -2.032 117.879 119.914 -0.006 0.000 3.036 148 V HA 0.145 4.279 4.120 0.023 0.000 0.288 148 V C -1.707 174.325 176.094 -0.102 0.000 1.407 148 V CA -1.140 61.109 62.300 -0.083 0.000 0.983 148 V CB 3.502 35.056 31.823 -0.448 0.000 1.128 148 V HN -0.546 7.649 8.190 0.008 0.000 0.439 149 C N 4.301 123.552 119.300 -0.082 0.000 2.574 149 C HA 0.272 4.620 4.460 -0.188 0.000 0.335 149 C C 0.911 175.628 174.990 -0.455 0.000 1.493 149 C CA -2.370 56.537 59.018 -0.185 0.000 2.217 149 C CB 2.548 30.246 27.740 -0.071 0.000 2.056 149 C HN -0.119 8.126 8.230 0.026 0.000 0.607 150 E N -0.545 119.310 120.200 -0.574 0.000 2.216 150 E HA -0.251 3.362 4.350 -1.229 0.000 0.192 150 E C 0.964 177.399 176.600 -0.275 0.000 0.988 150 E CA 2.035 58.034 56.400 -0.669 0.000 0.834 150 E CB -0.284 29.158 29.700 -0.430 0.000 0.772 150 E HN 0.220 8.341 8.360 -0.398 0.000 0.479 151 I N 0.085 120.526 120.570 -0.215 0.000 2.072 151 I HA -0.417 3.659 4.170 -0.156 0.000 0.235 151 I C 2.375 178.392 176.117 -0.165 0.000 1.058 151 I CA 1.841 63.021 61.300 -0.201 0.000 1.320 151 I CB -1.051 36.777 38.000 -0.288 0.000 1.047 151 I HN -0.819 7.239 8.210 -0.215 0.023 0.397 152 H N -1.574 117.481 119.070 -0.024 0.000 2.518 152 H HA -0.168 4.457 4.556 0.114 0.000 0.289 152 H C 3.098 178.432 175.328 0.009 0.000 1.051 152 H CA 2.762 58.855 56.048 0.074 0.000 1.280 152 H CB -0.362 29.529 29.762 0.215 0.000 1.380 152 H HN -0.462 7.723 8.280 -0.159 0.000 0.566 153 S N -0.741 114.928 115.700 -0.051 0.000 2.419 153 S HA -0.274 3.921 4.470 -0.459 0.000 0.235 153 S C 0.269 174.978 174.600 0.181 0.000 1.019 153 S CA 2.978 61.139 58.200 -0.064 0.000 0.982 153 S CB 0.004 63.249 63.200 0.075 0.000 0.789 153 S HN -0.384 7.715 8.310 -0.102 0.149 0.490 154 K N -3.278 117.184 120.400 0.103 0.000 2.895 154 K HA 0.227 4.600 4.320 0.089 0.000 0.200 154 K C -2.016 174.611 176.600 0.044 0.000 1.133 154 K CA -0.905 55.428 56.287 0.076 0.000 1.060 154 K CB 0.742 33.271 32.500 0.050 0.000 0.735 154 K HN -0.606 7.644 8.250 0.050 0.029 0.451 155 A N -0.361 122.504 122.820 0.076 0.000 2.303 155 A HA 0.352 4.684 4.320 0.019 0.000 0.317 155 A C 0.396 178.035 177.584 0.092 0.000 1.149 155 A CA -1.168 50.903 52.037 0.056 0.000 0.822 155 A CB 1.935 20.944 19.000 0.015 0.000 1.131 155 A HN -0.796 7.313 8.150 0.131 0.120 0.493 156 T N 1.816 116.408 114.554 0.063 0.000 2.643 156 T HA -0.296 4.088 4.350 0.058 0.000 0.264 156 T C -0.016 174.753 174.700 0.116 0.000 1.045 156 T CA 3.109 65.253 62.100 0.074 0.000 1.155 156 T CB -0.133 68.770 68.868 0.059 0.000 0.863 156 T HN 0.309 8.574 8.240 0.041 0.000 0.420 157 T N -1.176 113.444 114.554 0.110 0.000 2.918 157 T HA 0.002 4.424 4.350 0.118 0.000 0.283 157 T C -1.879 172.938 174.700 0.194 0.000 1.001 157 T CA -1.399 60.775 62.100 0.123 0.000 1.041 157 T CB 1.284 70.202 68.868 0.085 0.000 1.028 157 T HN -0.705 7.586 8.240 0.084 0.000 0.511 158 A N 0.733 123.641 122.820 0.148 0.000 2.522 158 A HA 0.196 4.679 4.320 0.272 0.000 0.290 158 A C -1.857 175.663 177.584 -0.106 0.000 1.047 158 A CA -0.041 52.062 52.037 0.110 0.000 0.935 158 A CB 2.652 21.740 19.000 0.146 0.000 1.451 158 A HN -0.193 8.012 8.150 0.091 0.000 0.398 159 L N 5.154 126.322 121.223 -0.092 0.000 2.404 159 L HA 0.142 4.421 4.340 -0.101 0.000 0.277 159 L C -1.836 174.899 176.870 -0.225 0.000 1.184 159 L CA -0.503 54.265 54.840 -0.120 0.000 1.013 159 L CB -0.608 41.421 42.059 -0.050 0.000 1.318 159 L HN 0.256 8.487 8.230 0.001 0.000 0.435 160 V N 5.467 125.197 119.914 -0.306 0.000 2.293 160 V HA 0.228 4.166 4.120 -0.302 0.000 0.275 160 V C 0.146 176.117 176.094 -0.205 0.000 1.021 160 V CA -1.528 60.560 62.300 -0.354 0.000 0.815 160 V CB -0.415 30.990 31.823 -0.696 0.000 1.025 160 V HN -0.398 7.622 8.190 -0.283 0.000 0.448 161 G N 7.808 116.530 108.800 -0.131 0.000 2.454 161 G HA2 -0.330 3.593 3.960 -0.061 0.000 0.225 161 G HA3 -0.330 3.585 3.960 -0.075 0.000 0.225 161 G C -0.540 174.324 174.900 -0.061 0.000 1.138 161 G CA 0.997 46.050 45.100 -0.079 0.000 0.667 161 G HN 0.368 8.580 8.290 -0.129 0.000 0.512 162 G N -0.764 107.995 108.800 -0.068 0.000 3.751 162 G HA2 -0.115 3.820 3.960 -0.042 0.000 0.216 162 G HA3 -0.115 3.823 3.960 -0.036 0.000 0.216 162 G C -0.926 173.949 174.900 -0.042 0.000 0.911 162 G CA -0.225 44.847 45.100 -0.046 0.000 0.869 162 G HN 0.135 8.274 8.290 -0.092 0.096 0.462 163 I N 1.535 122.075 120.570 -0.050 0.000 2.648 163 I HA 0.177 4.334 4.170 -0.023 0.000 0.304 163 I C -0.872 175.218 176.117 -0.044 0.000 1.009 163 I CA -1.562 59.718 61.300 -0.034 0.000 1.114 163 I CB 2.253 40.240 38.000 -0.022 0.000 1.293 163 I HN -0.658 7.514 8.210 -0.062 0.000 0.449 164 M N 3.903 123.494 119.600 -0.014 0.000 2.217 164 M HA 0.095 4.699 4.480 -0.026 -0.140 0.354 164 M C -0.603 175.718 176.300 0.035 0.000 1.225 164 M CA -0.323 54.978 55.300 0.003 0.000 1.137 164 M CB -0.565 32.054 32.600 0.033 0.000 1.576 164 M HN 0.339 8.628 8.290 -0.002 0.000 0.461 165 Q N -0.889 118.940 119.800 0.049 0.000 2.693 165 Q HA 0.280 4.730 4.340 0.183 0.000 0.306 165 Q C -1.697 174.456 176.000 0.255 0.000 0.969 165 Q CA -1.433 54.461 55.803 0.153 0.000 0.757 165 Q CB 3.678 32.493 28.738 0.129 0.000 1.494 165 Q HN 0.060 8.235 8.270 0.012 0.102 0.459 166 R N -0.621 120.089 120.500 0.350 0.000 2.561 166 R HA 0.405 4.931 4.340 0.311 0.000 0.297 166 R C -1.784 174.673 176.300 0.262 0.000 0.969 166 R CA -1.334 54.921 56.100 0.258 0.000 0.879 166 R CB 4.232 34.531 30.300 -0.002 0.000 1.178 166 R HN 0.822 9.219 8.270 0.403 0.114 0.445 167 F N 7.509 127.528 119.950 0.114 0.000 2.439 167 F HA 0.098 4.522 4.527 -0.171 0.000 0.356 167 F C -0.685 174.981 175.800 -0.223 0.000 1.161 167 F CA 0.064 57.969 58.000 -0.157 0.000 1.151 167 F CB 0.281 39.054 39.000 -0.377 0.000 1.222 167 F HN 0.297 8.866 8.300 0.449 0.000 0.558 168 C N 9.575 128.542 119.300 -0.556 0.000 2.482 168 C HA 0.034 4.264 4.460 -0.384 0.000 0.378 168 C C 0.809 175.525 174.990 -0.458 0.000 1.284 168 C CA -0.545 58.186 59.018 -0.478 0.000 1.826 168 C CB 2.414 29.895 27.740 -0.432 0.000 2.473 168 C HN 0.203 8.081 8.230 -0.587 0.000 0.562 169 Q N 6.663 126.353 119.800 -0.184 0.000 2.124 169 Q HA -0.384 3.987 4.340 0.052 0.000 0.202 169 Q C 1.685 177.635 176.000 -0.084 0.000 0.977 169 Q CA 3.375 59.157 55.803 -0.035 0.000 0.850 169 Q CB -0.176 28.593 28.738 0.050 0.000 0.901 169 Q HN 0.787 8.980 8.270 -0.128 0.000 0.429 170 Q N -0.801 118.927 119.800 -0.120 0.000 1.942 170 Q HA -0.306 4.005 4.340 -0.047 0.000 0.203 170 Q C 1.533 177.439 176.000 -0.157 0.000 0.987 170 Q CA 2.829 58.574 55.803 -0.097 0.000 0.844 170 Q CB -0.417 28.278 28.738 -0.072 0.000 0.911 170 Q HN -0.102 8.073 8.270 -0.131 0.017 0.423 171 C N -3.019 116.127 119.300 -0.256 0.000 2.432 171 C HA -0.075 4.263 4.460 -0.203 0.000 0.280 171 C C 0.194 174.953 174.990 -0.386 0.000 1.353 171 C CA 1.075 59.904 59.018 -0.315 0.000 1.766 171 C CB -0.207 27.218 27.740 -0.525 0.000 1.924 171 C HN -0.027 8.040 8.230 -0.270 0.000 0.509 172 S N -3.796 111.578 115.700 -0.544 0.000 3.635 172 S HA -0.331 3.683 4.470 -0.835 -0.045 0.328 172 S C -1.589 172.398 174.600 -1.022 0.000 1.135 172 S CA 1.483 59.225 58.200 -0.764 0.000 0.942 172 S CB -0.951 61.944 63.200 -0.509 0.000 0.930 172 S HN -0.046 7.748 8.310 -0.523 0.202 0.512 173 R N -2.624 117.298 120.500 -0.963 0.000 2.707 173 R HA 0.164 4.216 4.340 -0.479 0.000 0.272 173 R C -2.488 173.599 176.300 -0.355 0.000 1.011 173 R CA -1.755 54.030 56.100 -0.526 0.000 0.893 173 R CB 3.121 33.367 30.300 -0.089 0.000 1.233 173 R HN -0.995 6.678 8.270 -0.962 0.020 0.464 174 F N 2.301 122.278 119.950 0.045 0.000 2.506 174 F HA -0.092 4.545 4.527 0.183 0.000 0.369 174 F C -0.383 175.575 175.800 0.262 0.000 1.114 174 F CA 0.568 58.683 58.000 0.191 0.000 1.121 174 F CB -0.527 38.609 39.000 0.227 0.000 1.104 174 F HN 0.236 8.662 8.300 0.210 0.000 0.564 175 H N 7.304 126.544 119.070 0.284 0.000 2.457 175 H HA 0.322 4.991 4.556 0.188 0.000 0.335 175 H C -0.200 175.312 175.328 0.307 0.000 1.115 175 H CA -1.094 55.117 56.048 0.271 0.000 1.219 175 H CB 2.083 32.063 29.762 0.363 0.000 1.471 175 H HN 0.183 8.754 8.280 0.485 0.000 0.491 176 V N -0.116 119.928 119.914 0.217 0.000 3.803 176 V HA -0.167 4.044 4.120 0.152 0.000 0.300 176 V C -0.032 176.208 176.094 0.244 0.000 1.111 176 V CA 1.056 63.453 62.300 0.162 0.000 1.189 176 V CB 0.503 32.355 31.823 0.049 0.000 1.118 176 V HN 0.484 8.716 8.190 0.069 0.000 0.486 177 L N -2.679 118.645 121.223 0.169 0.000 2.851 177 L HA 0.161 4.696 4.340 0.325 0.000 0.237 177 L C 0.269 177.182 176.870 0.071 0.000 1.257 177 L CA -0.463 54.488 54.840 0.185 0.000 1.061 177 L CB -1.267 40.883 42.059 0.152 0.000 1.372 177 L HN 0.331 8.629 8.230 0.114 0.000 0.493 178 E N -1.491 118.710 120.200 0.003 0.000 2.158 178 E HA -0.154 4.183 4.350 -0.022 0.000 0.191 178 E C 0.742 177.272 176.600 -0.116 0.000 0.982 178 E CA 1.891 58.262 56.400 -0.049 0.000 0.823 178 E CB 0.087 29.752 29.700 -0.058 0.000 0.766 178 E HN 0.172 8.442 8.360 0.016 0.100 0.468 179 E N -2.595 117.445 120.200 -0.268 0.000 2.330 179 E HA 0.027 4.238 4.350 -0.232 0.000 0.200 179 E C -0.179 176.196 176.600 -0.374 0.000 0.922 179 E CA 0.492 56.649 56.400 -0.404 0.000 0.935 179 E CB 1.001 30.312 29.700 -0.648 0.000 0.917 179 E HN -0.004 8.170 8.360 -0.310 0.000 0.491 180 F N 0.968 120.948 119.950 0.050 0.000 2.368 180 F HA 0.116 4.666 4.527 0.038 0.000 0.362 180 F C -0.386 175.440 175.800 0.043 0.000 1.137 180 F CA -0.546 57.483 58.000 0.048 0.000 1.161 180 F CB -0.677 38.360 39.000 0.062 0.000 1.265 180 F HN -0.343 7.736 8.300 -0.369 0.000 0.530 181 D N 0.000 120.501 120.400 0.168 0.000 6.856 181 D HA 0.000 4.709 4.640 0.115 0.000 0.175 181 D CA 0.000 54.065 54.000 0.109 0.000 0.868 181 D CB 0.000 40.836 40.800 0.060 0.000 0.688 181 D HN 0.000 8.461 8.370 0.151 0.000 0.683