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 1m3c_1_A DATA FIRST_RESID 132 DATA SEQUENCE CGAEYVRALF DFNGNDEEDL PFKKGDILRI RDKPEEQWWN AEDSEGKRGM DATA SEQUENCE IPVPYVEKYG 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 132 C HA 0.000 4.461 4.460 0.001 0.000 0.325 132 C C 0.000 175.031 174.990 0.069 0.000 1.270 132 C CA 0.000 59.041 59.018 0.039 0.000 1.963 132 C CB 0.000 27.788 27.740 0.079 0.000 2.134 133 G N -0.309 108.560 108.800 0.115 0.000 3.345 133 G HA2 -0.190 3.821 3.960 0.084 0.000 0.199 133 G HA3 -0.190 3.809 3.960 0.066 0.000 0.199 133 G C -0.714 174.246 174.900 0.100 0.000 1.057 133 G CA -0.072 45.082 45.100 0.091 0.000 0.865 133 G HN -0.152 8.242 8.290 0.173 0.000 0.449 134 A N 2.126 125.019 122.820 0.121 0.000 3.004 134 A HA 0.072 4.435 4.320 0.072 0.000 0.252 134 A C -0.980 176.673 177.584 0.115 0.000 1.802 134 A CA -0.274 51.825 52.037 0.104 0.000 1.424 134 A CB -1.631 17.432 19.000 0.105 0.000 1.005 134 A HN -0.195 8.038 8.150 0.138 0.000 0.631 135 E N -2.529 117.734 120.200 0.105 0.000 2.202 135 E HA -0.432 3.983 4.350 0.107 0.000 0.169 135 E C -1.995 174.672 176.600 0.113 0.000 1.536 135 E CA 0.840 57.298 56.400 0.096 0.000 0.664 135 E CB -1.886 27.841 29.700 0.044 0.000 1.064 135 E HN -0.007 8.337 8.360 0.093 0.072 0.327 136 Y N 1.122 121.440 120.300 0.029 0.000 2.335 136 Y HA 0.127 4.627 4.550 -0.084 0.000 0.338 136 Y C -2.356 173.516 175.900 -0.046 0.000 0.977 136 Y CA -0.833 57.239 58.100 -0.047 0.000 1.114 136 Y CB 2.010 40.454 38.460 -0.027 0.000 1.182 136 Y HN -0.358 8.097 8.280 0.293 0.000 0.463 137 V N 7.251 127.154 119.914 -0.018 0.000 2.841 137 V HA 0.650 5.061 4.120 0.250 -0.141 0.310 137 V C -2.406 173.631 176.094 -0.095 0.000 1.090 137 V CA -2.415 59.924 62.300 0.066 0.000 0.930 137 V CB 5.156 37.015 31.823 0.060 0.000 1.014 137 V HN 0.832 8.787 8.190 -0.393 0.000 0.425 138 R N 5.668 126.210 120.500 0.070 0.000 2.514 138 R HA 0.861 5.329 4.340 -0.054 -0.159 0.301 138 R C -1.727 174.608 176.300 0.058 0.000 0.962 138 R CA -2.667 53.475 56.100 0.070 0.000 0.882 138 R CB 3.551 34.033 30.300 0.303 0.000 1.143 138 R HN 0.596 8.889 8.270 0.205 0.101 0.452 139 A N 5.193 128.027 122.820 0.024 0.000 2.260 139 A HA 0.384 4.802 4.320 -0.028 -0.115 0.312 139 A C -0.812 176.845 177.584 0.121 0.000 1.321 139 A CA -1.505 50.538 52.037 0.009 0.000 0.928 139 A CB 0.912 19.855 19.000 -0.096 0.000 1.158 139 A HN 0.951 8.994 8.150 0.022 0.121 0.542 140 L N 3.407 124.737 121.223 0.178 0.000 2.375 140 L HA 0.091 4.476 4.340 0.076 0.000 0.215 140 L C -0.207 176.688 176.870 0.041 0.000 1.108 140 L CA 1.686 56.599 54.840 0.122 0.000 0.830 140 L CB 0.392 42.519 42.059 0.113 0.000 0.959 140 L HN -0.062 8.299 8.230 0.219 0.000 0.457 141 F N -2.811 117.134 119.950 -0.007 0.000 2.457 141 F HA 0.117 4.627 4.527 -0.028 0.000 0.330 141 F C -1.200 174.777 175.800 0.296 0.000 1.069 141 F CA -1.308 56.693 58.000 0.003 0.000 1.009 141 F CB 2.572 41.381 39.000 -0.317 0.000 1.276 141 F HN -0.785 7.798 8.300 0.509 0.023 0.492 142 D N -2.639 118.033 120.400 0.453 0.000 2.457 142 D HA 0.063 5.183 4.640 0.582 -0.131 0.240 142 D C -1.366 175.185 176.300 0.418 0.000 1.041 142 D CA -1.078 53.175 54.000 0.422 0.000 0.861 142 D CB 2.291 43.206 40.800 0.192 0.000 1.394 142 D HN 0.112 8.669 8.370 0.311 0.000 0.473 143 F N 3.147 122.964 119.950 -0.221 0.000 3.015 143 F HA -0.079 4.388 4.527 -0.100 0.000 0.462 143 F C -1.461 173.983 175.800 -0.593 0.000 0.988 143 F CA 0.342 58.145 58.000 -0.329 0.000 1.174 143 F CB 0.380 39.318 39.000 -0.103 0.000 2.821 143 F HN 0.654 8.816 8.300 -0.230 0.000 0.496 144 N N 3.554 121.939 118.700 -0.525 0.000 2.430 144 N HA -0.315 4.241 4.740 -0.438 -0.079 0.186 144 N C -0.317 174.853 175.510 -0.568 0.000 1.032 144 N CA 1.501 54.280 53.050 -0.451 0.000 0.893 144 N CB 0.317 38.659 38.487 -0.242 0.000 0.957 144 N HN 0.144 8.340 8.380 -0.306 0.000 0.442 145 G N -2.227 106.030 108.800 -0.905 0.000 2.504 145 G HA2 -0.180 3.463 3.960 -0.529 0.000 0.291 145 G HA3 -0.180 3.045 3.960 -1.225 0.000 0.291 145 G C -2.270 172.171 174.900 -0.764 0.000 1.345 145 G CA 0.072 44.620 45.100 -0.921 0.000 1.090 145 G HN -0.217 7.404 8.290 -1.014 0.060 0.591 146 N N -3.484 114.929 118.700 -0.478 0.000 2.926 146 N HA 0.005 4.668 4.740 -0.128 0.000 0.201 146 N C -0.658 174.800 175.510 -0.087 0.000 1.419 146 N CA -0.340 52.591 53.050 -0.197 0.000 0.838 146 N CB 1.310 39.705 38.487 -0.154 0.000 1.534 146 N HN -0.131 8.007 8.380 -0.403 0.000 0.569 147 D N 1.930 122.353 120.400 0.039 0.000 2.160 147 D HA -0.351 4.312 4.640 0.037 0.000 0.189 147 D C -0.286 175.981 176.300 -0.054 0.000 1.003 147 D CA 3.130 57.153 54.000 0.038 0.000 0.846 147 D CB -0.127 40.727 40.800 0.090 0.000 0.949 147 D HN 0.475 8.990 8.370 0.242 0.000 0.446 148 E N -2.785 117.342 120.200 -0.122 0.000 4.052 148 E HA 0.006 4.298 4.350 -0.097 0.000 0.219 148 E C -1.483 175.029 176.600 -0.147 0.000 1.166 148 E CA -0.970 55.346 56.400 -0.141 0.000 1.338 148 E CB -1.371 28.221 29.700 -0.181 0.000 1.212 148 E HN -0.401 7.859 8.360 -0.167 0.000 0.432 149 E N -1.662 118.475 120.200 -0.105 0.000 2.553 149 E HA -0.433 3.874 4.350 -0.071 0.000 0.264 149 E C -1.785 174.767 176.600 -0.081 0.000 1.068 149 E CA 0.853 57.203 56.400 -0.083 0.000 0.774 149 E CB -0.198 29.461 29.700 -0.067 0.000 1.349 149 E HN -0.220 8.086 8.360 -0.092 0.000 0.404 150 D N -3.015 117.332 120.400 -0.088 0.000 2.372 150 D HA -0.094 4.485 4.640 -0.101 0.000 0.243 150 D C -0.043 176.302 176.300 0.075 0.000 1.297 150 D CA 0.533 54.519 54.000 -0.024 0.000 0.958 150 D CB 0.662 41.525 40.800 0.105 0.000 1.114 150 D HN -0.288 8.021 8.370 -0.091 0.007 0.496 151 L N 0.882 122.247 121.223 0.237 0.000 2.295 151 L HA 0.516 4.938 4.340 0.137 0.000 0.285 151 L C -2.209 174.821 176.870 0.266 0.000 1.035 151 L CA -3.771 51.227 54.840 0.263 0.000 0.806 151 L CB 1.725 43.975 42.059 0.320 0.000 1.214 151 L HN -0.221 8.233 8.230 0.375 0.000 0.426 152 P HA 0.202 4.520 4.420 -0.478 -0.185 0.277 152 P C -1.769 175.568 177.300 0.060 0.000 1.240 152 P CA -1.081 61.917 63.100 -0.171 0.000 0.798 152 P CB 0.777 32.402 31.700 -0.125 0.000 0.979 153 F N -5.619 114.407 119.950 0.126 0.000 2.878 153 F HA 0.181 4.759 4.527 0.085 0.000 0.322 153 F C -2.907 172.977 175.800 0.140 0.000 1.154 153 F CA -1.490 56.587 58.000 0.128 0.000 0.896 153 F CB 0.896 39.996 39.000 0.167 0.000 1.313 153 F HN -0.351 7.712 8.300 -0.531 -0.081 0.451 154 K N -0.226 120.418 120.400 0.408 0.000 2.149 154 K HA 0.252 4.737 4.320 0.275 0.000 0.241 154 K C -1.587 175.182 176.600 0.282 0.000 1.083 154 K CA -2.132 54.323 56.287 0.280 0.000 0.885 154 K CB 3.847 36.433 32.500 0.143 0.000 1.374 154 K HN 0.169 8.640 8.250 0.369 0.000 0.511 155 K N -0.268 120.228 120.400 0.160 0.000 2.263 155 K HA -0.021 4.475 4.320 0.127 -0.100 0.282 155 K C 0.334 176.984 176.600 0.083 0.000 1.089 155 K CA 0.206 56.551 56.287 0.097 0.000 0.907 155 K CB -1.138 31.363 32.500 0.003 0.000 1.148 155 K HN 0.138 8.459 8.250 0.118 0.000 0.470 156 G N 5.315 114.176 108.800 0.102 0.000 2.151 156 G HA2 -0.400 3.632 3.960 0.120 0.000 0.156 156 G HA3 -0.400 3.613 3.960 0.088 0.000 0.156 156 G C -1.183 173.782 174.900 0.109 0.000 1.017 156 G CA -0.343 44.820 45.100 0.105 0.000 0.686 156 G HN 1.559 9.763 8.290 0.118 0.156 0.503 157 D N -0.404 120.060 120.400 0.107 0.000 2.340 157 D HA 0.359 5.045 4.640 0.077 0.000 0.251 157 D C -1.137 175.171 176.300 0.012 0.000 1.080 157 D CA -1.809 52.239 54.000 0.081 0.000 0.971 157 D CB 1.733 42.610 40.800 0.128 0.000 1.137 157 D HN -0.359 8.084 8.370 0.122 0.000 0.475 158 I N 0.521 121.057 120.570 -0.056 0.000 2.378 158 I HA 0.296 4.398 4.170 -0.303 -0.114 0.291 158 I C -1.098 174.863 176.117 -0.260 0.000 0.992 158 I CA -1.891 59.261 61.300 -0.247 0.000 1.154 158 I CB 0.030 37.859 38.000 -0.285 0.000 1.315 158 I HN 0.083 8.277 8.210 -0.026 0.000 0.448 159 L N 5.344 126.361 121.223 -0.344 0.000 2.470 159 L HA 0.494 4.903 4.340 -0.182 -0.177 0.268 159 L C -1.224 175.483 176.870 -0.272 0.000 0.964 159 L CA -0.481 54.226 54.840 -0.222 0.000 0.839 159 L CB 3.906 45.907 42.059 -0.096 0.000 1.276 159 L HN 1.187 9.043 8.230 -0.446 0.107 0.403 160 R N 2.084 122.459 120.500 -0.209 0.000 2.410 160 R HA 0.385 4.740 4.340 -0.207 -0.140 0.288 160 R C -0.743 175.537 176.300 -0.034 0.000 1.051 160 R CA -0.906 55.105 56.100 -0.148 0.000 1.021 160 R CB 2.043 32.274 30.300 -0.115 0.000 1.032 160 R HN 0.416 8.588 8.270 -0.164 0.000 0.481 161 I N 3.642 124.219 120.570 0.012 0.000 2.337 161 I HA 0.000 4.225 4.170 0.092 0.000 0.291 161 I C -0.313 175.818 176.117 0.023 0.000 1.046 161 I CA -0.916 60.420 61.300 0.060 0.000 1.324 161 I CB -0.407 37.658 38.000 0.107 0.000 1.409 161 I HN 0.644 8.715 8.210 0.014 0.148 0.494 162 R N 8.210 128.725 120.500 0.025 0.000 2.038 162 R HA 0.233 4.572 4.340 -0.002 0.000 0.214 162 R C -0.210 176.077 176.300 -0.021 0.000 1.249 162 R CA 1.240 57.343 56.100 0.004 0.000 1.025 162 R CB 1.830 32.138 30.300 0.014 0.000 0.911 162 R HN 0.498 8.800 8.270 0.052 0.000 0.456 163 D N -4.435 115.957 120.400 -0.013 0.000 2.566 163 D HA 0.279 4.863 4.640 -0.093 0.000 0.254 163 D C -1.933 174.320 176.300 -0.078 0.000 1.090 163 D CA -1.223 52.744 54.000 -0.056 0.000 1.034 163 D CB 4.066 44.851 40.800 -0.026 0.000 1.434 163 D HN -0.200 8.184 8.370 0.024 0.000 0.509 164 K N -0.182 120.123 120.400 -0.159 0.000 2.701 164 K HA 0.435 4.722 4.320 -0.054 0.000 0.212 164 K C -1.713 174.851 176.600 -0.060 0.000 1.035 164 K CA -1.681 54.468 56.287 -0.231 0.000 1.048 164 K CB 0.729 32.742 32.500 -0.812 0.000 1.234 164 K HN 0.167 8.327 8.250 -0.149 0.000 0.540 165 P HA 0.044 4.485 4.420 0.034 0.000 0.222 165 P C -0.366 177.005 177.300 0.117 0.000 1.153 165 P CA 0.792 63.935 63.100 0.071 0.000 0.798 165 P CB 0.722 32.469 31.700 0.078 0.000 0.796 166 E N -2.326 118.007 120.200 0.221 0.000 2.378 166 E HA 0.194 4.652 4.350 0.179 0.000 0.265 166 E C -1.063 175.758 176.600 0.369 0.000 0.932 166 E CA -1.374 55.184 56.400 0.263 0.000 0.795 166 E CB 3.392 33.281 29.700 0.315 0.000 1.296 166 E HN -0.649 7.872 8.360 0.302 0.021 0.438 167 E N -0.947 119.421 120.200 0.280 0.000 2.385 167 E HA -0.144 4.488 4.350 0.469 0.000 0.194 167 E C 0.130 176.851 176.600 0.203 0.000 1.013 167 E CA 1.835 58.424 56.400 0.314 0.000 0.866 167 E CB 0.317 30.112 29.700 0.159 0.000 0.832 167 E HN 0.345 8.827 8.360 0.203 0.000 0.500 168 Q N -2.280 117.535 119.800 0.025 0.000 2.388 168 Q HA 0.072 4.147 4.340 -0.442 0.000 0.204 168 Q C -0.903 174.710 176.000 -0.645 0.000 0.946 168 Q CA 1.650 57.219 55.803 -0.390 0.000 0.880 168 Q CB 2.436 30.904 28.738 -0.450 0.000 0.997 168 Q HN -0.142 8.186 8.270 0.144 0.029 0.552 169 W N -2.216 119.004 121.300 -0.133 0.000 2.433 169 W HA 0.158 4.817 4.660 -0.266 -0.158 0.315 169 W C -1.146 175.483 176.519 0.182 0.000 1.087 169 W CA -1.108 56.173 57.345 -0.106 0.000 1.205 169 W CB 1.140 30.570 29.460 -0.050 0.000 1.288 169 W HN -0.683 7.686 8.180 0.314 0.000 0.504 170 W N -0.918 120.464 121.300 0.136 0.000 2.719 170 W HA 0.228 4.934 4.660 0.075 0.000 0.352 170 W C -1.405 175.164 176.519 0.084 0.000 1.085 170 W CA -3.186 54.205 57.345 0.075 0.000 1.187 170 W CB 2.536 32.006 29.460 0.018 0.000 1.417 170 W HN 1.057 9.253 8.180 0.190 0.098 0.557 171 N N 1.703 120.568 118.700 0.275 0.000 2.482 171 N HA 0.362 5.354 4.740 0.170 -0.150 0.242 171 N C -1.153 174.438 175.510 0.135 0.000 1.100 171 N CA -0.674 52.474 53.050 0.165 0.000 0.946 171 N CB 0.640 39.186 38.487 0.098 0.000 1.227 171 N HN 0.338 8.750 8.380 0.230 0.106 0.508 172 A N 4.959 127.859 122.820 0.134 0.000 2.288 172 A HA 0.822 5.280 4.320 0.074 -0.094 0.328 172 A C -1.932 175.686 177.584 0.057 0.000 1.123 172 A CA -2.232 49.858 52.037 0.087 0.000 0.861 172 A CB 3.675 22.724 19.000 0.082 0.000 1.272 172 A HN 0.800 9.042 8.150 0.152 0.000 0.490 173 E N -0.485 119.726 120.200 0.017 0.000 2.145 173 E HA 0.638 5.252 4.350 0.027 -0.248 0.262 173 E C -0.492 176.099 176.600 -0.016 0.000 0.883 173 E CA -1.881 54.522 56.400 0.006 0.000 0.748 173 E CB 2.556 32.252 29.700 -0.007 0.000 1.140 173 E HN 0.527 8.763 8.360 -0.006 0.120 0.417 174 D N 5.714 126.123 120.400 0.015 0.000 2.346 174 D HA 0.076 4.824 4.640 -0.006 -0.112 0.249 174 D C 1.204 177.495 176.300 -0.014 0.000 1.308 174 D CA 0.324 54.332 54.000 0.012 0.000 0.987 174 D CB 0.667 41.505 40.800 0.062 0.000 1.114 174 D HN 0.314 8.708 8.370 0.039 0.000 0.529 175 S N -1.045 114.649 115.700 -0.011 0.000 3.864 175 S HA -0.107 4.342 4.470 -0.034 0.000 0.202 175 S C -0.267 174.333 174.600 0.000 0.000 1.402 175 S CA 1.202 59.393 58.200 -0.016 0.000 1.072 175 S CB -1.729 61.465 63.200 -0.009 0.000 1.383 175 S HN 0.278 8.591 8.310 0.006 0.000 0.458 176 E N 0.207 120.407 120.200 0.001 0.000 2.722 176 E HA 0.004 4.356 4.350 0.004 0.000 0.111 176 E C -0.985 175.618 176.600 0.005 0.000 0.812 176 E CA 0.385 56.788 56.400 0.005 0.000 1.457 176 E CB 0.247 29.954 29.700 0.011 0.000 0.924 176 E HN 0.085 8.367 8.360 -0.004 0.075 0.405 177 G N -0.732 108.069 108.800 0.001 0.000 2.258 177 G HA2 -0.491 3.675 3.960 -0.001 0.000 0.274 177 G HA3 -0.491 3.471 3.960 0.002 0.000 0.274 177 G C -0.796 174.109 174.900 0.009 0.000 1.021 177 G CA 0.980 46.081 45.100 0.002 0.000 0.798 177 G HN -0.409 7.878 8.290 -0.005 0.000 0.507 178 K N -0.445 119.964 120.400 0.016 0.000 2.264 178 K HA 0.007 4.338 4.320 0.019 0.000 0.277 178 K C -1.142 175.479 176.600 0.036 0.000 1.067 178 K CA -0.499 55.802 56.287 0.024 0.000 0.900 178 K CB 0.600 33.117 32.500 0.028 0.000 1.124 178 K HN -0.504 7.734 8.250 0.015 0.021 0.469 179 R N 4.621 125.141 120.500 0.033 0.000 2.221 179 R HA 0.547 5.170 4.340 0.049 -0.254 0.327 179 R C -0.036 176.297 176.300 0.056 0.000 1.033 179 R CA -0.355 55.771 56.100 0.043 0.000 0.887 179 R CB 1.015 31.334 30.300 0.032 0.000 1.057 179 R HN 0.436 8.721 8.270 0.025 0.000 0.455 180 G N 2.661 111.511 108.800 0.084 0.000 2.708 180 G HA2 0.500 4.502 3.960 0.070 0.000 0.289 180 G HA3 0.500 4.523 3.960 0.106 0.000 0.289 180 G C -2.838 172.149 174.900 0.144 0.000 1.416 180 G CA -0.615 44.544 45.100 0.098 0.000 0.829 180 G HN 0.504 8.851 8.290 0.095 0.000 0.480 181 M N 0.290 119.978 119.600 0.148 0.000 2.497 181 M HA 0.214 4.968 4.480 0.248 -0.125 0.336 181 M C -0.226 176.294 176.300 0.366 0.000 1.378 181 M CA 0.545 55.981 55.300 0.227 0.000 1.375 181 M CB -0.712 31.970 32.600 0.137 0.000 1.337 181 M HN 0.436 8.783 8.290 0.095 0.000 0.461 182 I N 5.483 126.244 120.570 0.317 0.000 2.472 182 I HA 0.400 4.862 4.170 0.487 0.000 0.290 182 I C -2.497 173.667 176.117 0.078 0.000 1.016 182 I CA -3.447 58.013 61.300 0.267 0.000 1.348 182 I CB 4.017 42.063 38.000 0.077 0.000 1.417 182 I HN 1.027 9.388 8.210 0.252 0.000 0.521 183 P HA 0.124 3.964 4.420 -0.966 0.000 0.276 183 P C 0.043 176.948 177.300 -0.657 0.000 1.235 183 P CA -0.740 61.895 63.100 -0.775 0.000 0.772 183 P CB 0.388 31.271 31.700 -1.362 0.000 0.871 184 V N 2.218 121.632 119.914 -0.834 0.000 2.548 184 V HA -0.207 3.532 4.120 -0.634 0.000 0.249 184 V C -0.810 174.970 176.094 -0.523 0.000 1.055 184 V CA 4.399 66.224 62.300 -0.792 0.000 1.065 184 V CB -2.664 28.345 31.823 -1.356 0.000 0.681 184 V HN -0.153 7.432 8.190 -1.008 0.000 0.462 185 P HA -0.032 4.201 4.420 -0.313 0.000 0.233 185 P C -0.666 176.451 177.300 -0.304 0.000 1.167 185 P CA 1.295 64.174 63.100 -0.368 0.000 0.770 185 P CB -0.270 31.197 31.700 -0.389 0.000 0.837 186 Y N -4.160 115.755 120.300 -0.642 0.000 2.481 186 Y HA 0.016 3.845 4.550 -1.202 0.000 0.258 186 Y C -0.498 175.249 175.900 -0.256 0.000 1.103 186 Y CA -1.116 56.600 58.100 -0.639 0.000 1.287 186 Y CB 1.015 39.167 38.460 -0.513 0.000 1.108 186 Y HN -0.580 7.330 8.280 -0.310 0.184 0.529 187 V N -7.442 112.390 119.914 -0.136 0.000 3.204 187 V HA 0.703 4.920 4.120 -0.004 -0.099 0.316 187 V C -1.454 174.623 176.094 -0.028 0.000 1.160 187 V CA -3.118 59.134 62.300 -0.080 0.000 1.044 187 V CB 3.678 35.405 31.823 -0.161 0.000 1.136 187 V HN -1.047 6.883 8.190 -0.231 0.121 0.455 188 E N -3.473 116.757 120.200 0.049 0.000 2.433 188 E HA 0.370 4.745 4.350 0.042 0.000 0.273 188 E C -1.372 175.329 176.600 0.168 0.000 0.950 188 E CA -2.324 54.133 56.400 0.094 0.000 0.796 188 E CB 2.956 32.732 29.700 0.127 0.000 1.330 188 E HN 0.627 8.917 8.360 0.073 0.114 0.455 189 K N -0.277 120.228 120.400 0.176 0.000 2.143 189 K HA 0.268 4.864 4.320 0.261 -0.118 0.272 189 K C -0.637 176.145 176.600 0.304 0.000 1.001 189 K CA -1.122 55.303 56.287 0.230 0.000 0.915 189 K CB 0.720 33.321 32.500 0.170 0.000 1.047 189 K HN 0.267 8.595 8.250 0.129 0.000 0.458 190 Y N 3.867 124.233 120.300 0.110 0.000 2.408 190 Y HA 0.039 4.567 4.550 -0.036 0.000 0.324 190 Y C 0.575 176.445 175.900 -0.049 0.000 1.302 190 Y CA -0.463 57.624 58.100 -0.022 0.000 1.384 190 Y CB 1.838 40.181 38.460 -0.195 0.000 1.367 190 Y HN 0.145 8.706 8.280 0.468 0.000 0.525 191 G N 0.000 108.721 108.800 -0.131 0.000 5.446 191 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 191 G HA3 0.000 3.869 3.960 -0.152 0.000 0.244 191 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 191 G HN 0.000 8.038 8.290 -0.419 0.000 0.925