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 1m30_1_A DATA FIRST_RESID 134 DATA SEQUENCE AEYVRALFDF NGNDEEDLPF KKGDILRIRD KPEEQWWNAE DSEGKRGMIP DATA SEQUENCE VPYVEKYG 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 134 A HA 0.000 4.242 4.320 -0.130 0.000 0.244 134 A C 0.000 177.544 177.584 -0.066 0.000 1.274 134 A CA 0.000 51.957 52.037 -0.133 0.000 0.836 134 A CB 0.000 18.828 19.000 -0.286 0.000 0.831 135 E N -3.154 117.034 120.200 -0.020 0.000 1.232 135 E HA -0.052 4.389 4.350 -0.112 -0.158 0.212 135 E C -2.199 174.335 176.600 -0.109 0.000 1.047 135 E CA 0.076 56.445 56.400 -0.051 0.000 1.026 135 E CB 0.478 30.192 29.700 0.023 0.000 4.760 135 E HN -0.114 8.258 8.360 0.020 0.000 0.657 136 Y N 0.678 121.035 120.300 0.095 0.000 2.307 136 Y HA 0.564 5.422 4.550 0.103 -0.247 0.323 136 Y C -2.137 173.853 175.900 0.151 0.000 1.100 136 Y CA -1.019 57.163 58.100 0.137 0.000 1.140 136 Y CB 2.494 41.099 38.460 0.242 0.000 1.159 136 Y HN -0.640 7.779 8.280 0.232 0.000 0.436 137 V N -1.081 119.000 119.914 0.278 0.000 2.914 137 V HA 0.919 5.279 4.120 0.217 -0.110 0.314 137 V C -2.067 174.107 176.094 0.133 0.000 1.084 137 V CA -3.239 59.179 62.300 0.197 0.000 0.963 137 V CB 4.373 36.299 31.823 0.171 0.000 1.025 137 V HN 0.386 8.592 8.190 0.220 0.115 0.432 138 R N -1.383 119.162 120.500 0.076 0.000 2.686 138 R HA 0.892 5.396 4.340 0.042 -0.139 0.283 138 R C -1.752 174.524 176.300 -0.039 0.000 0.978 138 R CA -2.458 53.661 56.100 0.031 0.000 0.897 138 R CB 3.605 33.928 30.300 0.038 0.000 1.192 138 R HN 0.581 8.778 8.270 0.074 0.118 0.457 139 A N 2.296 125.080 122.820 -0.060 0.000 2.289 139 A HA 0.432 4.759 4.320 -0.221 -0.140 0.298 139 A C -1.672 175.942 177.584 0.050 0.000 1.208 139 A CA -1.527 50.434 52.037 -0.127 0.000 0.845 139 A CB 1.397 20.173 19.000 -0.373 0.000 1.125 139 A HN 0.461 8.616 8.150 0.009 0.000 0.517 140 L N -0.751 120.491 121.223 0.031 0.000 3.110 140 L HA 0.237 4.714 4.340 0.031 -0.118 0.266 140 L C -0.635 176.232 176.870 -0.005 0.000 1.257 140 L CA 0.763 55.616 54.840 0.022 0.000 1.038 140 L CB 0.052 42.105 42.059 -0.009 0.000 1.395 140 L HN 0.077 8.302 8.230 -0.008 0.000 0.566 141 F N -0.857 119.051 119.950 -0.069 0.000 2.925 141 F HA 0.137 4.558 4.527 -0.177 0.000 0.359 141 F C -1.073 174.812 175.800 0.142 0.000 1.038 141 F CA -0.258 57.630 58.000 -0.187 0.000 1.130 141 F CB 2.991 41.431 39.000 -0.934 0.000 1.093 141 F HN -0.439 7.960 8.300 0.276 0.067 0.561 142 D N -1.655 119.105 120.400 0.601 0.000 11.016 142 D HA -0.396 4.751 4.640 0.602 -0.146 0.361 142 D C -2.596 173.920 176.300 0.360 0.000 3.114 142 D CA 1.626 55.904 54.000 0.463 0.000 2.623 142 D CB 0.374 41.292 40.800 0.197 0.000 1.149 142 D HN -0.521 8.189 8.370 0.620 0.032 0.935 143 F N 1.944 121.568 119.950 -0.544 0.000 1.982 143 F HA 0.003 4.479 4.527 -0.085 0.000 0.353 143 F C -1.764 173.794 175.800 -0.403 0.000 0.954 143 F CA 1.022 58.717 58.000 -0.508 0.000 1.114 143 F CB 3.138 41.521 39.000 -1.030 0.000 1.407 143 F HN 0.145 8.172 8.300 -0.454 0.000 0.526 144 N N 0.307 118.568 118.700 -0.731 0.000 2.467 144 N HA -0.362 4.063 4.740 -0.359 0.099 0.294 144 N C -0.257 174.785 175.510 -0.780 0.000 1.361 144 N CA 1.162 53.895 53.050 -0.527 0.000 0.665 144 N CB 0.165 38.468 38.487 -0.307 0.000 0.939 144 N HN -0.329 7.598 8.380 -0.887 -0.080 0.520 145 G N 2.037 110.448 108.800 -0.649 0.000 2.557 145 G HA2 -0.032 3.381 3.960 -0.912 0.000 0.213 145 G HA3 -0.032 3.793 3.960 -0.224 0.000 0.213 145 G C 0.050 174.808 174.900 -0.237 0.000 1.221 145 G CA 1.326 46.102 45.100 -0.540 0.000 0.832 145 G HN 0.530 8.694 8.290 -0.341 -0.079 0.556 146 N N -2.778 115.859 118.700 -0.105 0.000 2.458 146 N HA -0.066 4.630 4.740 -0.073 0.000 0.335 146 N C -1.975 173.530 175.510 -0.008 0.000 1.583 146 N CA 0.538 53.552 53.050 -0.060 0.000 3.106 146 N CB 1.768 40.219 38.487 -0.060 0.000 1.647 146 N HN -0.489 7.862 8.380 -0.049 0.000 1.132 147 D N -2.313 118.104 120.400 0.029 0.000 10.605 147 D HA -0.230 4.574 4.640 0.093 -0.108 0.353 147 D C -0.574 175.750 176.300 0.040 0.000 3.115 147 D CA 1.068 55.101 54.000 0.055 0.000 2.585 147 D CB -0.038 40.787 40.800 0.042 0.000 1.232 147 D HN -0.175 8.221 8.370 0.044 0.000 0.955 148 E N -3.435 116.791 120.200 0.044 0.000 3.673 148 E HA -0.539 3.829 4.350 0.030 0.000 0.309 148 E C -1.418 175.195 176.600 0.022 0.000 0.819 148 E CA 1.890 58.306 56.400 0.028 0.000 1.111 148 E CB -1.131 28.577 29.700 0.013 0.000 1.561 148 E HN 0.490 8.883 8.360 0.055 0.000 0.450 149 E N -4.022 116.201 120.200 0.039 0.000 1.338 149 E HA -0.037 4.316 4.350 0.005 0.000 0.206 149 E C -2.456 174.174 176.600 0.049 0.000 0.983 149 E CA 0.220 56.629 56.400 0.014 0.000 1.002 149 E CB 0.755 30.442 29.700 -0.021 0.000 4.624 149 E HN -0.044 8.292 8.360 0.066 0.064 0.692 150 D N -0.802 119.677 120.400 0.130 0.000 2.764 150 D HA 0.314 5.398 4.640 0.355 -0.231 0.227 150 D C -1.728 174.760 176.300 0.313 0.000 1.347 150 D CA -0.525 53.656 54.000 0.301 0.000 0.953 150 D CB 2.686 43.726 40.800 0.400 0.000 1.476 150 D HN -0.389 7.936 8.370 0.106 0.109 0.585 151 L N 4.323 125.778 121.223 0.387 0.000 2.500 151 L HA 0.178 4.655 4.340 0.228 0.000 0.272 151 L C -2.548 174.569 176.870 0.412 0.000 1.149 151 L CA -2.800 52.242 54.840 0.338 0.000 0.897 151 L CB 0.544 42.796 42.059 0.321 0.000 1.178 151 L HN -0.343 8.038 8.230 0.443 0.114 0.473 152 P HA 0.183 4.596 4.420 -0.094 -0.049 0.276 152 P C -2.017 175.370 177.300 0.144 0.000 1.253 152 P CA -0.481 62.640 63.100 0.035 0.000 0.766 152 P CB -0.035 31.632 31.700 -0.055 0.000 0.845 153 F N -0.548 119.514 119.950 0.188 0.000 2.679 153 F HA 0.457 5.184 4.527 0.119 -0.129 0.341 153 F C -2.072 173.820 175.800 0.152 0.000 1.095 153 F CA -2.977 55.120 58.000 0.161 0.000 1.004 153 F CB 2.158 41.271 39.000 0.187 0.000 1.388 153 F HN -0.547 7.380 8.300 -0.731 -0.065 0.505 154 K N -1.596 119.044 120.400 0.399 0.000 2.312 154 K HA 0.279 4.895 4.320 0.172 -0.194 0.236 154 K C 0.558 177.357 176.600 0.332 0.000 1.079 154 K CA -2.006 54.434 56.287 0.255 0.000 0.900 154 K CB 3.327 35.907 32.500 0.133 0.000 1.297 154 K HN 0.185 8.682 8.250 0.412 0.000 0.498 155 K N 0.158 120.665 120.400 0.179 0.000 3.277 155 K HA -0.061 4.463 4.320 0.169 -0.102 0.280 155 K C -0.693 175.946 176.600 0.065 0.000 1.182 155 K CA 0.591 56.944 56.287 0.109 0.000 1.219 155 K CB -2.228 30.272 32.500 0.000 0.000 1.373 155 K HN 0.371 8.691 8.250 0.116 0.000 0.392 156 G N -0.045 108.815 108.800 0.100 0.000 2.828 156 G HA2 -0.212 3.764 3.960 0.040 0.000 0.226 156 G HA3 -0.212 3.767 3.960 0.032 0.000 0.226 156 G C -1.614 173.323 174.900 0.062 0.000 1.090 156 G CA -0.200 44.933 45.100 0.055 0.000 1.035 156 G HN -0.149 8.123 8.290 0.168 0.119 0.578 157 D N 0.105 120.571 120.400 0.110 0.000 2.312 157 D HA 0.171 4.858 4.640 0.078 0.000 0.248 157 D C -1.746 174.600 176.300 0.077 0.000 1.086 157 D CA -1.502 52.564 54.000 0.110 0.000 0.948 157 D CB 2.351 43.268 40.800 0.195 0.000 1.162 157 D HN -0.387 8.080 8.370 0.161 0.000 0.446 158 I N -0.034 120.573 120.570 0.062 0.000 2.460 158 I HA 0.161 4.479 4.170 0.061 -0.111 0.298 158 I C -1.091 175.099 176.117 0.122 0.000 0.989 158 I CA -0.562 60.776 61.300 0.063 0.000 1.173 158 I CB 1.607 39.594 38.000 -0.022 0.000 1.338 158 I HN 0.251 8.497 8.210 0.060 0.000 0.456 159 L N 0.100 121.418 121.223 0.157 0.000 2.503 159 L HA 0.617 5.083 4.340 0.095 -0.069 0.248 159 L C -1.878 175.016 176.870 0.041 0.000 1.126 159 L CA -1.897 53.009 54.840 0.109 0.000 0.929 159 L CB 3.660 45.781 42.059 0.104 0.000 1.544 159 L HN 0.799 9.057 8.230 0.195 0.088 0.404 160 R N -1.065 119.386 120.500 -0.081 0.000 2.686 160 R HA 0.331 4.552 4.340 -0.300 -0.060 0.283 160 R C -2.389 173.854 176.300 -0.095 0.000 0.978 160 R CA -1.635 54.317 56.100 -0.246 0.000 0.897 160 R CB 4.785 34.816 30.300 -0.448 0.000 1.192 160 R HN 0.290 8.543 8.270 -0.030 0.000 0.457 161 I N 4.411 124.927 120.570 -0.089 0.000 2.337 161 I HA -0.023 4.149 4.170 0.003 0.000 0.291 161 I C -1.001 175.064 176.117 -0.087 0.000 1.046 161 I CA -0.042 61.225 61.300 -0.056 0.000 1.324 161 I CB 0.453 38.401 38.000 -0.087 0.000 1.409 161 I HN 0.533 8.497 8.210 -0.118 0.174 0.494 162 R N 8.251 128.719 120.500 -0.053 0.000 2.140 162 R HA 0.205 4.503 4.340 -0.069 0.000 0.200 162 R C -0.030 176.238 176.300 -0.053 0.000 1.069 162 R CA 0.757 56.826 56.100 -0.052 0.000 1.088 162 R CB 2.161 32.446 30.300 -0.025 0.000 1.012 162 R HN 0.501 8.761 8.270 -0.016 0.000 0.500 163 D N -2.509 117.872 120.400 -0.033 0.000 2.531 163 D HA 0.271 4.875 4.640 -0.061 0.000 0.244 163 D C -2.095 174.179 176.300 -0.043 0.000 1.090 163 D CA -0.456 53.523 54.000 -0.035 0.000 0.989 163 D CB 3.704 44.507 40.800 0.006 0.000 1.433 163 D HN -0.021 8.239 8.370 -0.002 0.109 0.492 164 K N 0.359 120.728 120.400 -0.051 0.000 2.897 164 K HA 0.343 4.721 4.320 0.097 0.000 0.243 164 K C -2.057 174.573 176.600 0.050 0.000 1.189 164 K CA -2.521 53.743 56.287 -0.037 0.000 1.032 164 K CB 1.047 33.323 32.500 -0.373 0.000 1.302 164 K HN 0.118 8.343 8.250 -0.042 0.000 0.568 165 P HA 0.123 4.580 4.420 0.062 0.000 0.216 165 P C -0.102 177.276 177.300 0.130 0.000 1.156 165 P CA 0.689 63.845 63.100 0.095 0.000 0.855 165 P CB 0.833 32.582 31.700 0.082 0.000 0.786 166 E N -1.415 118.909 120.200 0.207 0.000 2.700 166 E HA 0.208 4.650 4.350 0.153 0.000 0.253 166 E C -0.402 176.386 176.600 0.314 0.000 1.175 166 E CA -2.000 54.531 56.400 0.219 0.000 1.010 166 E CB 1.361 31.194 29.700 0.222 0.000 1.284 166 E HN -0.448 8.066 8.360 0.258 0.000 0.557 167 E N -1.515 118.832 120.200 0.244 0.000 2.330 167 E HA -0.001 4.642 4.350 0.488 0.000 0.200 167 E C -0.135 176.486 176.600 0.036 0.000 0.922 167 E CA 1.735 58.292 56.400 0.262 0.000 0.935 167 E CB 0.523 30.317 29.700 0.157 0.000 0.917 167 E HN 0.305 8.772 8.360 0.178 0.000 0.491 168 Q N -1.878 117.914 119.800 -0.013 0.000 2.250 168 Q HA -0.056 4.066 4.340 -0.364 0.000 0.200 168 Q C -1.021 174.739 176.000 -0.401 0.000 0.941 168 Q CA 1.754 57.424 55.803 -0.222 0.000 0.872 168 Q CB 0.869 29.561 28.738 -0.075 0.000 0.965 168 Q HN 0.030 8.363 8.270 0.104 0.000 0.480 169 W N -2.679 118.519 121.300 -0.170 0.000 2.529 169 W HA 0.543 5.312 4.660 -0.185 -0.220 0.321 169 W C -1.230 175.377 176.519 0.147 0.000 1.047 169 W CA -1.527 55.764 57.345 -0.090 0.000 1.216 169 W CB 1.993 31.435 29.460 -0.030 0.000 1.357 169 W HN -0.740 7.617 8.180 0.296 0.000 0.489 170 W N 0.482 121.869 121.300 0.145 0.000 2.666 170 W HA 0.253 4.970 4.660 0.094 0.000 0.334 170 W C -1.372 175.221 176.519 0.123 0.000 1.051 170 W CA -3.161 54.239 57.345 0.092 0.000 1.224 170 W CB 2.804 32.275 29.460 0.018 0.000 1.405 170 W HN 1.216 9.416 8.180 0.206 0.103 0.513 171 N N 2.784 121.663 118.700 0.299 0.000 2.555 171 N HA 0.161 5.109 4.740 0.230 -0.069 0.244 171 N C -1.377 174.219 175.510 0.143 0.000 1.114 171 N CA 0.127 53.294 53.050 0.196 0.000 0.963 171 N CB 0.997 39.557 38.487 0.123 0.000 1.276 171 N HN 0.367 8.794 8.380 0.242 0.098 0.510 172 A N 4.911 127.831 122.820 0.166 0.000 2.299 172 A HA 0.869 5.341 4.320 0.067 -0.111 0.332 172 A C -1.800 175.841 177.584 0.094 0.000 1.131 172 A CA -2.133 49.971 52.037 0.112 0.000 0.844 172 A CB 3.491 22.570 19.000 0.132 0.000 1.251 172 A HN 0.438 8.715 8.150 0.211 0.000 0.486 173 E N -0.619 119.610 120.200 0.047 0.000 2.166 173 E HA 0.703 5.371 4.350 0.067 -0.277 0.275 173 E C -0.633 175.999 176.600 0.053 0.000 0.941 173 E CA -1.997 54.429 56.400 0.043 0.000 0.784 173 E CB 3.573 33.277 29.700 0.006 0.000 1.115 173 E HN 0.608 8.856 8.360 0.010 0.118 0.399 174 D N 3.617 124.064 120.400 0.078 0.000 2.360 174 D HA 0.074 4.778 4.640 0.107 0.000 0.242 174 D C 1.614 177.953 176.300 0.065 0.000 1.184 174 D CA 0.354 54.408 54.000 0.089 0.000 0.930 174 D CB 1.662 42.522 40.800 0.100 0.000 1.161 174 D HN 0.040 8.459 8.370 0.082 0.000 0.447 175 S N 2.656 118.399 115.700 0.072 0.000 2.462 175 S HA -0.260 4.250 4.470 0.067 0.000 0.243 175 S C 0.409 175.038 174.600 0.049 0.000 1.003 175 S CA 3.020 61.258 58.200 0.063 0.000 0.970 175 S CB 0.039 63.277 63.200 0.063 0.000 0.762 175 S HN 0.593 8.954 8.310 0.085 0.000 0.510 176 E N -1.465 118.763 120.200 0.048 0.000 2.299 176 E HA -0.046 4.325 4.350 0.034 0.000 0.193 176 E C 0.287 176.906 176.600 0.033 0.000 0.998 176 E CA 0.155 56.577 56.400 0.038 0.000 0.851 176 E CB 0.031 29.754 29.700 0.038 0.000 0.795 176 E HN -0.471 8.011 8.360 0.056 -0.088 0.492 177 G N -0.217 108.604 108.800 0.035 0.000 2.167 177 G HA2 -0.333 3.658 3.960 0.020 0.000 0.194 177 G HA3 -0.333 3.640 3.960 0.022 0.000 0.194 177 G C -1.749 173.169 174.900 0.031 0.000 1.027 177 G CA -0.031 45.085 45.100 0.026 0.000 0.717 177 G HN 0.329 8.463 8.290 0.042 0.181 0.501 178 K N -1.546 118.880 120.400 0.043 0.000 2.234 178 K HA 0.136 4.480 4.320 0.040 0.000 0.277 178 K C -0.455 176.183 176.600 0.062 0.000 1.038 178 K CA -1.367 54.950 56.287 0.050 0.000 0.888 178 K CB 0.633 33.166 32.500 0.055 0.000 1.091 178 K HN -0.753 7.527 8.250 0.051 0.000 0.467 179 R N 6.036 126.569 120.500 0.054 0.000 2.210 179 R HA 0.060 4.571 4.340 0.067 -0.130 0.338 179 R C -0.584 175.767 176.300 0.085 0.000 1.062 179 R CA -0.395 55.743 56.100 0.063 0.000 0.902 179 R CB 0.096 30.422 30.300 0.044 0.000 1.050 179 R HN 0.652 8.949 8.270 0.044 0.000 0.461 180 G N 1.865 110.738 108.800 0.122 0.000 2.690 180 G HA2 0.334 4.370 3.960 0.127 0.000 0.293 180 G HA3 0.334 4.397 3.960 0.172 0.000 0.293 180 G C -2.857 172.179 174.900 0.227 0.000 1.399 180 G CA -0.960 44.235 45.100 0.159 0.000 0.890 180 G HN 0.450 8.818 8.290 0.131 0.000 0.485 181 M N 0.205 119.966 119.600 0.269 0.000 2.249 181 M HA 0.572 5.406 4.480 0.364 -0.136 0.351 181 M C -0.057 176.654 176.300 0.685 0.000 1.180 181 M CA 0.967 56.515 55.300 0.413 0.000 1.127 181 M CB 1.783 34.586 32.600 0.337 0.000 1.546 181 M HN -0.001 8.415 8.290 0.210 0.000 0.461 182 I N -3.377 117.538 120.570 0.575 0.000 3.095 182 I HA 0.660 5.093 4.170 0.438 0.000 0.310 182 I C -2.987 172.799 176.117 -0.552 0.000 1.196 182 I CA -3.912 57.509 61.300 0.202 0.000 0.985 182 I CB 1.568 39.685 38.000 0.195 0.000 1.250 182 I HN 1.035 9.395 8.210 0.430 0.107 0.446 183 P HA 0.331 4.028 4.420 -1.510 -0.182 0.280 183 P C -0.481 176.354 177.300 -0.775 0.000 1.244 183 P CA -0.694 61.642 63.100 -1.273 0.000 0.784 183 P CB 0.641 31.563 31.700 -1.297 0.000 0.913 184 V N 1.288 120.708 119.914 -0.822 0.000 2.649 184 V HA -0.074 3.652 4.120 -0.657 0.000 0.248 184 V C 0.766 176.552 176.094 -0.514 0.000 1.054 184 V CA 3.634 65.450 62.300 -0.806 0.000 1.073 184 V CB -1.475 29.466 31.823 -1.470 0.000 0.699 184 V HN 0.168 7.811 8.190 -0.911 0.000 0.463 185 P HA -0.017 4.259 4.420 -0.240 0.000 0.227 185 P C -0.176 177.027 177.300 -0.162 0.000 1.161 185 P CA 2.034 64.972 63.100 -0.270 0.000 0.788 185 P CB -0.133 31.415 31.700 -0.253 0.000 0.822 186 Y N -3.183 116.844 120.300 -0.456 0.000 2.461 186 Y HA 0.154 4.532 4.550 -0.287 0.000 0.277 186 Y C -1.279 174.422 175.900 -0.331 0.000 1.182 186 Y CA -0.858 57.019 58.100 -0.371 0.000 1.276 186 Y CB 0.003 38.207 38.460 -0.428 0.000 1.087 186 Y HN -0.123 7.855 8.280 -0.270 0.140 0.519 187 V N -7.497 112.277 119.914 -0.232 0.000 3.181 187 V HA 0.716 4.821 4.120 -0.164 -0.084 0.307 187 V C -2.329 173.696 176.094 -0.116 0.000 1.310 187 V CA -3.346 58.829 62.300 -0.208 0.000 1.067 187 V CB 3.525 35.161 31.823 -0.311 0.000 1.081 187 V HN -0.799 7.058 8.190 -0.242 0.187 0.453 188 E N -2.885 117.291 120.200 -0.040 0.000 2.415 188 E HA 0.450 4.801 4.350 0.001 0.000 0.255 188 E C -1.733 174.922 176.600 0.092 0.000 0.936 188 E CA -1.963 54.448 56.400 0.019 0.000 0.876 188 E CB 2.199 31.913 29.700 0.024 0.000 1.696 188 E HN 0.635 8.931 8.360 -0.028 0.047 0.435 189 K N -1.663 118.808 120.400 0.118 0.000 2.185 189 K HA 0.647 5.257 4.320 0.207 -0.166 0.240 189 K C -1.213 175.505 176.600 0.196 0.000 0.983 189 K CA -1.166 55.222 56.287 0.168 0.000 0.873 189 K CB 2.906 35.493 32.500 0.145 0.000 1.118 189 K HN 0.052 8.356 8.250 0.091 0.000 0.441 190 Y N 2.013 122.359 120.300 0.076 0.000 2.598 190 Y HA 0.095 4.649 4.550 0.007 0.000 0.340 190 Y C -1.884 174.018 175.900 0.002 0.000 1.038 190 Y CA -1.363 56.749 58.100 0.020 0.000 1.100 190 Y CB 3.530 41.982 38.460 -0.013 0.000 1.281 190 Y HN 0.299 8.773 8.280 0.324 0.000 0.488 191 G N 0.000 108.089 108.800 -1.185 0.000 5.446 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 3.629 3.960 -0.552 0.000 0.244 191 G CA 0.000 44.552 45.100 -0.913 0.000 0.502 191 G HN 0.000 7.415 8.290 -1.459 0.000 0.925