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 1m3b_1_A DATA FIRST_RESID 134 DATA SEQUENCE CGYVRALFDF 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 C HA 0.000 4.551 4.460 0.152 0.000 0.325 134 C C 0.000 175.081 174.990 0.151 0.000 1.270 134 C CA 0.000 59.167 59.018 0.249 0.000 1.963 134 C CB 0.000 27.855 27.740 0.192 0.000 2.134 135 G N 1.261 110.068 108.800 0.012 0.000 2.226 135 G HA2 -0.283 3.574 3.960 -0.172 0.000 0.176 135 G HA3 -0.283 3.394 3.960 -0.472 0.000 0.176 135 G C -1.646 172.837 174.900 -0.696 0.000 1.042 135 G CA -0.003 44.893 45.100 -0.339 0.000 0.732 135 G HN 0.297 8.625 8.290 0.118 0.033 0.494 136 Y N -2.234 118.117 120.300 0.086 0.000 2.513 136 Y HA 0.245 4.834 4.550 0.065 0.000 0.340 136 Y C -1.707 174.258 175.900 0.109 0.000 1.055 136 Y CA -0.708 57.443 58.100 0.085 0.000 1.020 136 Y CB 3.393 41.909 38.460 0.093 0.000 1.301 136 Y HN -0.248 8.103 8.280 0.228 0.065 0.453 137 V N -4.604 115.426 119.914 0.193 0.000 3.158 137 V HA 1.116 5.538 4.120 0.203 -0.181 0.311 137 V C -1.459 174.631 176.094 -0.008 0.000 1.181 137 V CA -3.371 59.005 62.300 0.126 0.000 1.054 137 V CB 4.569 36.440 31.823 0.080 0.000 1.085 137 V HN 1.255 9.422 8.190 0.155 0.116 0.446 138 R N -1.229 119.259 120.500 -0.021 0.000 2.548 138 R HA 0.498 4.880 4.340 -0.155 -0.135 0.280 138 R C -1.659 174.621 176.300 -0.032 0.000 1.061 138 R CA -1.435 54.589 56.100 -0.127 0.000 0.915 138 R CB 4.930 35.015 30.300 -0.359 0.000 1.210 138 R HN 0.033 8.430 8.270 0.051 -0.096 0.442 139 A N 4.050 126.861 122.820 -0.014 0.000 2.309 139 A HA 0.283 4.762 4.320 -0.012 -0.166 0.290 139 A C -0.920 176.696 177.584 0.053 0.000 1.206 139 A CA -0.904 51.152 52.037 0.031 0.000 0.850 139 A CB 1.013 20.084 19.000 0.118 0.000 1.118 139 A HN 0.769 8.796 8.150 -0.015 0.114 0.523 140 L N 1.434 122.667 121.223 0.016 0.000 3.034 140 L HA 0.329 4.716 4.340 0.079 0.000 0.245 140 L C -1.172 175.795 176.870 0.163 0.000 1.295 140 L CA -0.413 54.453 54.840 0.043 0.000 1.068 140 L CB -0.211 41.836 42.059 -0.021 0.000 1.426 140 L HN 0.197 8.393 8.230 -0.057 0.000 0.531 141 F N -0.873 119.010 119.950 -0.111 0.000 2.652 141 F HA 0.007 4.492 4.527 -0.070 0.000 0.320 141 F C -2.242 173.666 175.800 0.179 0.000 1.115 141 F CA -1.192 56.736 58.000 -0.120 0.000 1.053 141 F CB 4.234 42.856 39.000 -0.630 0.000 1.297 141 F HN -0.605 7.741 8.300 0.203 0.077 0.471 142 D N 4.076 124.520 120.400 0.074 0.000 2.295 142 D HA 0.061 4.820 4.640 0.285 0.052 0.248 142 D C -1.617 174.865 176.300 0.302 0.000 1.154 142 D CA -0.431 53.675 54.000 0.178 0.000 0.857 142 D CB 0.723 41.542 40.800 0.033 0.000 1.117 142 D HN -0.063 8.188 8.370 -0.198 0.000 0.468 143 F N 7.484 127.601 119.950 0.278 0.000 2.378 143 F HA 0.211 4.884 4.527 0.244 0.000 0.325 143 F C -0.759 175.090 175.800 0.083 0.000 1.097 143 F CA -0.551 57.583 58.000 0.223 0.000 1.079 143 F CB 2.040 41.213 39.000 0.289 0.000 1.240 143 F HN -0.528 8.124 8.300 0.587 0.000 0.519 144 N N 3.805 122.094 118.700 -0.686 0.000 2.420 144 N HA 0.018 4.557 4.740 -0.336 0.000 0.185 144 N C 0.206 175.157 175.510 -0.932 0.000 1.033 144 N CA 1.138 53.819 53.050 -0.616 0.000 0.879 144 N CB 0.908 39.172 38.487 -0.373 0.000 1.071 144 N HN 0.252 8.151 8.380 -0.800 0.000 0.437 145 G N -0.235 107.486 108.800 -1.799 0.000 2.614 145 G HA2 -0.251 3.425 3.960 -0.474 0.000 0.229 145 G HA3 -0.251 3.181 3.960 -0.879 0.000 0.229 145 G C -1.262 173.352 174.900 -0.477 0.000 1.232 145 G CA 0.568 45.075 45.100 -0.988 0.000 0.857 145 G HN -0.266 6.368 8.290 -2.760 0.000 0.560 146 N N -0.413 118.183 118.700 -0.173 0.000 2.679 146 N HA 0.101 4.774 4.740 -0.112 0.000 0.240 146 N C -1.546 173.939 175.510 -0.042 0.000 1.537 146 N CA -0.463 52.522 53.050 -0.109 0.000 0.793 146 N CB 1.071 39.481 38.487 -0.128 0.000 1.391 146 N HN -0.042 8.272 8.380 -0.110 0.000 0.524 147 D N -0.040 120.369 120.400 0.015 0.000 2.382 147 D HA -0.078 4.566 4.640 0.008 0.000 0.240 147 D C 0.473 176.776 176.300 0.006 0.000 1.146 147 D CA -0.478 53.536 54.000 0.022 0.000 0.897 147 D CB 0.654 41.489 40.800 0.058 0.000 1.197 147 D HN 0.035 8.448 8.370 0.072 0.000 0.432 148 E N -1.550 118.651 120.200 0.002 0.000 2.303 148 E HA -0.071 4.274 4.350 -0.007 0.000 0.211 148 E C -0.792 175.814 176.600 0.009 0.000 1.223 148 E CA 0.525 56.925 56.400 -0.001 0.000 1.344 148 E CB -1.536 28.161 29.700 -0.005 0.000 1.299 148 E HN 0.498 8.859 8.360 0.002 0.000 0.441 149 E N -1.364 118.849 120.200 0.021 0.000 2.661 149 E HA -0.026 4.340 4.350 0.027 0.000 0.202 149 E C -0.997 175.640 176.600 0.062 0.000 0.911 149 E CA -0.070 56.350 56.400 0.034 0.000 1.581 149 E CB 0.952 30.668 29.700 0.026 0.000 1.667 149 E HN -0.507 7.762 8.360 0.026 0.107 0.911 150 D N -0.080 120.370 120.400 0.082 0.000 2.181 150 D HA 0.238 4.974 4.640 0.160 0.000 0.248 150 D C -0.819 175.490 176.300 0.015 0.000 1.020 150 D CA -0.659 53.422 54.000 0.136 0.000 0.891 150 D CB 2.378 43.360 40.800 0.303 0.000 1.187 150 D HN -0.521 8.038 8.370 0.072 -0.146 0.443 151 L N 3.271 124.488 121.223 -0.009 0.000 2.380 151 L HA 0.296 4.574 4.340 -0.104 0.000 0.273 151 L C -2.468 174.084 176.870 -0.531 0.000 1.138 151 L CA -1.966 52.794 54.840 -0.134 0.000 0.832 151 L CB 1.031 43.079 42.059 -0.019 0.000 1.124 151 L HN -0.090 8.197 8.230 0.094 0.000 0.454 152 P HA 0.131 4.009 4.420 -0.904 0.000 0.278 152 P C -1.492 175.493 177.300 -0.525 0.000 1.238 152 P CA -0.528 62.213 63.100 -0.598 0.000 0.794 152 P CB 0.807 32.359 31.700 -0.247 0.000 0.955 153 F N -2.622 117.406 119.950 0.130 0.000 2.523 153 F HA 0.267 4.834 4.527 0.067 0.000 0.329 153 F C -0.629 175.254 175.800 0.138 0.000 1.061 153 F CA -2.144 55.921 58.000 0.107 0.000 0.967 153 F CB 1.974 41.028 39.000 0.090 0.000 1.218 153 F HN -0.404 7.599 8.300 -0.496 0.000 0.480 154 K N -1.798 118.777 120.400 0.292 0.000 2.480 154 K HA 0.306 4.745 4.320 0.199 0.000 0.258 154 K C -1.617 175.089 176.600 0.177 0.000 0.990 154 K CA -1.413 54.988 56.287 0.191 0.000 0.857 154 K CB 4.804 37.366 32.500 0.103 0.000 1.384 154 K HN 0.070 8.579 8.250 0.283 -0.090 0.446 155 K N -0.339 120.137 120.400 0.126 0.000 2.412 155 K HA -0.241 4.203 4.320 0.149 -0.035 0.284 155 K C 0.722 177.371 176.600 0.083 0.000 1.046 155 K CA 1.063 57.416 56.287 0.110 0.000 0.999 155 K CB -0.939 31.604 32.500 0.071 0.000 0.941 155 K HN 0.163 8.470 8.250 0.096 0.000 0.474 156 G N 4.969 113.817 108.800 0.080 0.000 2.256 156 G HA2 -0.440 3.562 3.960 0.042 0.000 0.272 156 G HA3 -0.440 3.549 3.960 0.047 0.000 0.272 156 G C -0.659 174.251 174.900 0.017 0.000 1.076 156 G CA 0.401 45.528 45.100 0.046 0.000 0.882 156 G HN 0.666 8.911 8.290 0.094 0.101 0.497 157 D N -1.184 119.234 120.400 0.030 0.000 2.277 157 D HA 0.252 4.901 4.640 0.015 0.000 0.250 157 D C -1.649 174.626 176.300 -0.042 0.000 1.032 157 D CA -1.523 52.491 54.000 0.022 0.000 0.947 157 D CB 2.505 43.359 40.800 0.091 0.000 1.159 157 D HN -0.400 8.005 8.370 0.060 0.000 0.460 158 I N 0.966 121.511 120.570 -0.043 0.000 2.377 158 I HA 0.101 4.172 4.170 -0.165 0.000 0.293 158 I C -1.834 174.283 176.117 -0.000 0.000 0.987 158 I CA -1.437 59.815 61.300 -0.081 0.000 1.185 158 I CB 0.767 38.711 38.000 -0.094 0.000 1.341 158 I HN 0.432 8.635 8.210 -0.012 0.000 0.455 159 L N 4.123 125.352 121.223 0.010 0.000 2.476 159 L HA 0.443 4.963 4.340 0.065 -0.141 0.269 159 L C -1.900 175.016 176.870 0.076 0.000 0.965 159 L CA -0.603 54.270 54.840 0.055 0.000 0.845 159 L CB 3.282 45.378 42.059 0.061 0.000 1.259 159 L HN 0.615 8.831 8.230 -0.023 0.000 0.403 160 R N 3.326 123.874 120.500 0.079 0.000 2.457 160 R HA 0.250 4.621 4.340 0.052 0.000 0.284 160 R C -1.316 174.975 176.300 -0.016 0.000 1.024 160 R CA -1.160 54.954 56.100 0.024 0.000 1.025 160 R CB 2.216 32.519 30.300 0.005 0.000 1.063 160 R HN 0.454 8.657 8.270 0.076 0.112 0.493 161 I N 4.144 124.662 120.570 -0.086 0.000 2.395 161 I HA -0.152 4.059 4.170 0.069 0.000 0.289 161 I C -1.251 174.822 176.117 -0.073 0.000 1.023 161 I CA 1.495 62.783 61.300 -0.020 0.000 1.350 161 I CB 0.398 38.403 38.000 0.009 0.000 1.409 161 I HN 0.036 7.999 8.210 -0.206 0.124 0.507 162 R N 5.881 126.372 120.500 -0.015 0.000 2.191 162 R HA 0.175 4.477 4.340 -0.063 0.000 0.187 162 R C -0.808 175.468 176.300 -0.039 0.000 1.078 162 R CA 0.438 56.519 56.100 -0.031 0.000 1.139 162 R CB 2.633 32.935 30.300 0.003 0.000 1.120 162 R HN 0.494 8.789 8.270 0.043 0.000 0.536 163 D N -1.334 119.061 120.400 -0.008 0.000 2.934 163 D HA 0.338 4.921 4.640 -0.094 0.000 0.230 163 D C -2.271 174.001 176.300 -0.047 0.000 1.204 163 D CA -0.150 53.825 54.000 -0.043 0.000 0.873 163 D CB 3.628 44.425 40.800 -0.004 0.000 1.645 163 D HN -0.449 7.949 8.370 0.046 0.000 0.502 164 K N 2.019 122.270 120.400 -0.248 0.000 2.606 164 K HA 0.325 4.509 4.320 -0.227 0.000 0.196 164 K C -1.065 175.369 176.600 -0.278 0.000 1.048 164 K CA -2.627 53.316 56.287 -0.572 0.000 1.017 164 K CB -0.296 31.212 32.500 -1.655 0.000 1.413 164 K HN 0.206 8.299 8.250 -0.262 0.000 0.568 165 P HA -0.034 4.382 4.420 -0.006 0.000 0.217 165 P C -0.456 176.919 177.300 0.126 0.000 1.154 165 P CA 0.898 64.027 63.100 0.048 0.000 0.841 165 P CB 0.483 32.227 31.700 0.073 0.000 0.790 166 E N -0.768 119.603 120.200 0.285 0.000 2.602 166 E HA 0.165 4.632 4.350 0.195 0.000 0.255 166 E C -0.648 176.257 176.600 0.508 0.000 1.268 166 E CA -1.273 55.315 56.400 0.314 0.000 1.007 166 E CB 1.073 30.939 29.700 0.277 0.000 1.208 166 E HN -0.304 8.289 8.360 0.388 0.000 0.584 167 E N -1.454 118.971 120.200 0.376 0.000 2.685 167 E HA 0.002 4.760 4.350 0.678 0.000 0.208 167 E C -0.908 175.831 176.600 0.232 0.000 0.996 167 E CA 0.143 56.786 56.400 0.405 0.000 1.054 167 E CB -0.648 29.187 29.700 0.224 0.000 1.075 167 E HN 0.325 8.830 8.360 0.242 0.000 0.460 168 Q N -3.990 115.878 119.800 0.113 0.000 2.378 168 Q HA 0.094 4.322 4.340 -0.187 0.000 0.184 168 Q C -1.738 174.133 176.000 -0.215 0.000 0.715 168 Q CA 0.434 56.217 55.803 -0.034 0.000 0.903 168 Q CB 0.720 29.588 28.738 0.216 0.000 1.266 168 Q HN -0.053 8.277 8.270 0.210 0.066 0.415 169 W N -0.742 120.350 121.300 -0.348 0.000 2.532 169 W HA 0.554 5.152 4.660 -0.426 -0.193 0.321 169 W C -1.356 175.140 176.519 -0.038 0.000 1.037 169 W CA -1.128 56.050 57.345 -0.279 0.000 1.220 169 W CB 1.931 31.325 29.460 -0.110 0.000 1.361 169 W HN -0.442 7.922 8.180 0.308 0.000 0.468 170 W N 1.090 122.470 121.300 0.134 0.000 2.820 170 W HA 0.443 5.163 4.660 0.099 0.000 0.350 170 W C -1.350 175.218 176.519 0.083 0.000 1.116 170 W CA -3.289 54.107 57.345 0.085 0.000 1.146 170 W CB 2.804 32.282 29.460 0.031 0.000 1.433 170 W HN 0.656 8.791 8.180 -0.075 0.000 0.561 171 N N 1.782 120.662 118.700 0.300 0.000 2.415 171 N HA 0.348 5.328 4.740 0.193 -0.124 0.246 171 N C -1.676 173.924 175.510 0.150 0.000 1.078 171 N CA 0.104 53.267 53.050 0.188 0.000 0.942 171 N CB 1.190 39.755 38.487 0.130 0.000 1.140 171 N HN 0.589 9.044 8.380 0.285 0.096 0.501 172 A N 5.479 128.381 122.820 0.138 0.000 2.356 172 A HA 0.698 5.136 4.320 0.080 -0.071 0.323 172 A C -2.370 175.263 177.584 0.082 0.000 1.119 172 A CA -2.014 50.083 52.037 0.100 0.000 0.790 172 A CB 4.008 23.068 19.000 0.101 0.000 1.273 172 A HN 1.105 9.344 8.150 0.149 0.000 0.452 173 E N 1.651 121.887 120.200 0.059 0.000 2.046 173 E HA 0.200 4.722 4.350 0.058 -0.137 0.279 173 E C -0.339 176.299 176.600 0.063 0.000 0.989 173 E CA -1.593 54.841 56.400 0.056 0.000 0.798 173 E CB 1.398 31.123 29.700 0.042 0.000 1.086 173 E HN 0.227 8.507 8.360 0.043 0.105 0.399 174 D N 8.249 128.688 120.400 0.064 0.000 2.325 174 D HA -0.102 4.707 4.640 0.070 -0.127 0.237 174 D C 1.395 177.725 176.300 0.050 0.000 1.328 174 D CA 1.452 55.488 54.000 0.061 0.000 0.918 174 D CB 1.166 41.999 40.800 0.054 0.000 1.156 174 D HN 0.436 8.845 8.370 0.064 0.000 0.485 175 S N -0.784 114.941 115.700 0.041 0.000 2.763 175 S HA 0.032 4.526 4.470 0.040 0.000 0.237 175 S C -0.419 174.197 174.600 0.027 0.000 0.966 175 S CA 1.492 59.711 58.200 0.032 0.000 1.017 175 S CB -0.719 62.493 63.200 0.019 0.000 0.780 175 S HN 0.179 8.512 8.310 0.040 0.000 0.476 176 E N -0.436 119.781 120.200 0.028 0.000 2.639 176 E HA 0.160 4.521 4.350 0.019 0.000 0.225 176 E C -0.094 176.519 176.600 0.022 0.000 0.921 176 E CA -0.152 56.260 56.400 0.021 0.000 1.184 176 E CB 0.391 30.101 29.700 0.016 0.000 1.160 176 E HN -0.418 7.843 8.360 0.033 0.119 0.547 177 G N -1.783 107.034 108.800 0.028 0.000 2.175 177 G HA2 -0.405 3.791 3.960 0.032 0.000 0.244 177 G HA3 -0.405 3.569 3.960 0.024 0.000 0.244 177 G C -1.138 173.778 174.900 0.028 0.000 0.982 177 G CA 0.215 45.332 45.100 0.028 0.000 0.641 177 G HN -0.614 7.765 8.290 0.034 -0.069 0.527 178 K N 0.956 121.373 120.400 0.028 0.000 2.310 178 K HA -0.028 4.307 4.320 0.025 0.000 0.290 178 K C -1.035 175.590 176.600 0.041 0.000 1.077 178 K CA -1.065 55.239 56.287 0.028 0.000 0.922 178 K CB 0.272 32.784 32.500 0.019 0.000 1.057 178 K HN -0.178 8.031 8.250 0.028 0.058 0.479 179 R N 5.154 125.679 120.500 0.042 0.000 2.207 179 R HA 0.403 4.961 4.340 0.061 -0.182 0.334 179 R C -0.164 176.176 176.300 0.067 0.000 1.013 179 R CA -0.417 55.716 56.100 0.055 0.000 0.858 179 R CB 0.748 31.076 30.300 0.046 0.000 1.094 179 R HN 0.346 8.638 8.270 0.036 0.000 0.457 180 G N 2.300 111.155 108.800 0.092 0.000 2.749 180 G HA2 0.387 4.411 3.960 0.106 0.000 0.300 180 G HA3 0.387 4.412 3.960 0.109 0.000 0.300 180 G C -3.108 171.895 174.900 0.172 0.000 1.352 180 G CA -0.940 44.230 45.100 0.118 0.000 0.789 180 G HN 0.458 8.808 8.290 0.100 0.000 0.509 181 M N 0.370 120.108 119.600 0.231 0.000 2.185 181 M HA 0.367 5.131 4.480 0.269 -0.122 0.357 181 M C -0.758 175.741 176.300 0.332 0.000 1.260 181 M CA 1.438 56.928 55.300 0.318 0.000 1.124 181 M CB 1.293 34.153 32.600 0.434 0.000 1.600 181 M HN 0.345 8.768 8.290 0.221 0.000 0.467 182 I N 2.993 123.635 120.570 0.119 0.000 2.730 182 I HA 0.532 4.648 4.170 -0.090 0.000 0.298 182 I C -2.761 172.930 176.117 -0.709 0.000 1.089 182 I CA -3.349 57.837 61.300 -0.190 0.000 1.041 182 I CB 4.083 42.059 38.000 -0.040 0.000 1.235 182 I HN 1.183 9.350 8.210 0.116 0.113 0.423 183 P HA 0.287 3.939 4.420 -1.528 -0.148 0.276 183 P C -0.035 176.778 177.300 -0.812 0.000 1.230 183 P CA -0.827 61.446 63.100 -1.377 0.000 0.776 183 P CB 0.564 31.330 31.700 -1.557 0.000 0.888 184 V N 2.181 121.626 119.914 -0.782 0.000 2.788 184 V HA -0.206 3.598 4.120 -0.526 0.000 0.251 184 V C -1.014 174.849 176.094 -0.385 0.000 1.068 184 V CA 4.976 66.893 62.300 -0.638 0.000 1.090 184 V CB -1.638 29.580 31.823 -1.008 0.000 0.710 184 V HN -0.074 7.602 8.190 -0.856 0.000 0.467 185 P HA -0.128 4.173 4.420 -0.199 0.000 0.216 185 P C 0.130 177.304 177.300 -0.211 0.000 1.156 185 P CA 1.840 64.804 63.100 -0.227 0.000 0.855 185 P CB 0.168 31.765 31.700 -0.171 0.000 0.786 186 Y N -2.952 117.095 120.300 -0.421 0.000 2.403 186 Y HA -0.204 4.168 4.550 -0.298 0.000 0.291 186 Y C -0.518 175.202 175.900 -0.301 0.000 1.143 186 Y CA 1.747 59.618 58.100 -0.381 0.000 1.257 186 Y CB 0.293 38.402 38.460 -0.586 0.000 0.984 186 Y HN -0.083 8.062 8.280 -0.225 0.000 0.550 187 V N -8.386 111.415 119.914 -0.188 0.000 3.345 187 V HA 0.658 4.816 4.120 -0.091 -0.093 0.308 187 V C -1.498 174.541 176.094 -0.091 0.000 1.168 187 V CA -3.924 58.297 62.300 -0.131 0.000 1.024 187 V CB 3.020 34.755 31.823 -0.147 0.000 1.211 187 V HN -0.948 6.955 8.190 -0.255 0.134 0.461 188 E N -2.741 117.455 120.200 -0.006 0.000 2.446 188 E HA 0.251 4.600 4.350 -0.002 0.000 0.276 188 E C -1.905 174.773 176.600 0.130 0.000 0.969 188 E CA -2.267 54.161 56.400 0.046 0.000 0.800 188 E CB 4.087 33.828 29.700 0.069 0.000 1.341 188 E HN -0.075 8.309 8.360 0.023 -0.010 0.460 189 K N 2.515 122.988 120.400 0.122 0.000 2.284 189 K HA 0.003 4.558 4.320 0.187 -0.122 0.287 189 K C -0.812 175.903 176.600 0.193 0.000 1.081 189 K CA 0.483 56.864 56.287 0.157 0.000 0.910 189 K CB 0.109 32.674 32.500 0.109 0.000 1.088 189 K HN 0.334 8.629 8.250 0.075 0.000 0.478 190 Y N 6.603 126.951 120.300 0.080 0.000 2.396 190 Y HA 0.015 4.586 4.550 0.035 0.000 0.292 190 Y C -0.199 175.743 175.900 0.071 0.000 1.128 190 Y CA 0.823 58.961 58.100 0.063 0.000 1.194 190 Y CB 1.626 40.128 38.460 0.070 0.000 1.124 190 Y HN 0.217 8.734 8.280 0.394 0.000 0.543 191 G N 0.000 108.984 108.800 0.307 0.000 5.446 191 G HA2 0.000 nan 3.960 nan 0.000 0.244 191 G HA3 0.000 4.038 3.960 0.190 0.036 0.244 191 G CA 0.000 45.254 45.100 0.257 0.000 0.502 191 G HN 0.000 8.524 8.290 0.389 0.000 0.925