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 1kfz_2_A DATA FIRST_RESID 153 DATA SEQUENCE HMETKFVQAL FDFNPQESGE LAFKRGDVIT LINKDDPNWW EGQLNNRRGI DATA SEQUENCE FPSNYVAPYN SN 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 153 H HA 0.000 4.530 4.556 -0.043 0.000 0.296 153 H C 0.000 175.299 175.328 -0.048 0.000 0.993 153 H CA 0.000 56.016 56.048 -0.053 0.000 1.023 153 H CB 0.000 29.724 29.762 -0.063 0.000 1.292 154 M N 0.525 119.698 119.600 -0.713 0.000 2.701 154 M HA 0.075 4.454 4.480 -0.170 0.000 0.189 154 M C -0.732 175.367 176.300 -0.335 0.000 2.002 154 M CA 0.377 55.461 55.300 -0.361 0.000 1.262 154 M CB 1.422 33.908 32.600 -0.190 0.000 1.322 154 M HN -0.335 6.965 8.290 -1.650 0.000 0.606 155 E N 0.253 120.209 120.200 -0.406 0.000 2.183 155 E HA 0.156 4.407 4.350 -0.165 0.000 0.271 155 E C -1.173 175.280 176.600 -0.246 0.000 0.919 155 E CA -0.719 55.541 56.400 -0.233 0.000 0.781 155 E CB 1.166 30.779 29.700 -0.145 0.000 1.140 155 E HN -0.034 7.984 8.360 -0.570 0.000 0.402 156 T N 5.662 120.131 114.554 -0.141 0.000 2.749 156 T HA 0.008 4.219 4.350 -0.232 0.000 0.295 156 T C -0.649 174.016 174.700 -0.059 0.000 0.936 156 T CA 0.109 62.127 62.100 -0.137 0.000 1.060 156 T CB 0.203 69.050 68.868 -0.035 0.000 0.904 156 T HN 0.129 8.316 8.240 -0.089 0.000 0.500 157 K N 7.257 127.554 120.400 -0.171 0.000 2.443 157 K HA 0.274 4.702 4.320 0.179 0.000 0.252 157 K C -1.750 174.787 176.600 -0.105 0.000 0.933 157 K CA -1.292 54.988 56.287 -0.011 0.000 0.792 157 K CB 3.170 35.659 32.500 -0.018 0.000 1.185 157 K HN 0.184 8.267 8.250 -0.278 0.000 0.425 158 F N 1.355 121.352 119.950 0.080 0.000 2.443 158 F HA 0.673 5.457 4.527 0.117 -0.187 0.335 158 F C 0.121 176.035 175.800 0.190 0.000 1.104 158 F CA -1.759 56.321 58.000 0.134 0.000 1.013 158 F CB 2.084 41.180 39.000 0.160 0.000 1.136 158 F HN 0.331 9.006 8.300 0.624 0.000 0.470 159 V N -4.287 115.827 119.914 0.333 0.000 2.881 159 V HA 0.478 4.877 4.120 0.318 -0.088 0.316 159 V C -1.804 174.429 176.094 0.232 0.000 1.070 159 V CA -2.550 59.928 62.300 0.296 0.000 0.976 159 V CB 2.878 34.882 31.823 0.303 0.000 1.038 159 V HN 1.102 9.344 8.190 0.275 0.113 0.446 160 Q N 3.237 123.148 119.800 0.185 0.000 2.368 160 Q HA 0.279 4.824 4.340 0.083 -0.156 0.263 160 Q C -0.463 175.593 176.000 0.094 0.000 1.009 160 Q CA -1.804 54.058 55.803 0.099 0.000 0.818 160 Q CB 2.517 31.275 28.738 0.034 0.000 1.239 160 Q HN 0.581 8.822 8.270 0.206 0.152 0.464 161 A N 5.202 128.076 122.820 0.089 0.000 2.448 161 A HA -0.046 4.457 4.320 0.126 -0.107 0.239 161 A C -0.458 177.198 177.584 0.121 0.000 1.080 161 A CA 0.350 52.466 52.037 0.132 0.000 0.779 161 A CB 0.877 20.042 19.000 0.276 0.000 1.026 161 A HN 0.124 8.324 8.150 0.083 0.000 0.499 162 L N -6.211 115.119 121.223 0.178 0.000 3.229 162 L HA 0.407 4.801 4.340 0.091 0.000 0.286 162 L C -0.958 176.060 176.870 0.246 0.000 1.239 162 L CA -0.029 54.916 54.840 0.177 0.000 1.035 162 L CB 0.941 43.126 42.059 0.211 0.000 1.408 162 L HN 0.054 8.429 8.230 0.242 0.000 0.593 163 F N -1.248 118.671 119.950 -0.053 0.000 2.680 163 F HA 0.169 4.611 4.527 -0.142 0.000 0.315 163 F C -1.592 173.996 175.800 -0.354 0.000 1.099 163 F CA -0.449 57.430 58.000 -0.202 0.000 1.033 163 F CB 3.961 42.750 39.000 -0.352 0.000 1.285 163 F HN -0.631 7.684 8.300 0.125 0.060 0.457 164 D N 3.642 123.888 120.400 -0.256 0.000 2.414 164 D HA -0.097 4.314 4.640 -0.382 0.000 0.242 164 D C -1.516 174.581 176.300 -0.338 0.000 1.129 164 D CA 1.255 55.068 54.000 -0.312 0.000 0.885 164 D CB 0.568 41.215 40.800 -0.255 0.000 1.198 164 D HN 0.045 8.150 8.370 -0.443 0.000 0.437 165 F N 4.143 123.621 119.950 -0.786 0.000 2.500 165 F HA 0.181 4.423 4.527 -0.475 0.000 0.349 165 F C -2.238 173.338 175.800 -0.374 0.000 1.127 165 F CA -0.604 56.969 58.000 -0.710 0.000 0.998 165 F CB 2.773 40.987 39.000 -1.310 0.000 1.237 165 F HN 0.503 8.421 8.300 -0.637 0.000 0.439 166 N N 7.441 125.884 118.700 -0.428 0.000 3.091 166 N HA 0.288 4.955 4.740 -0.123 0.000 0.255 166 N C -2.545 172.817 175.510 -0.247 0.000 1.204 166 N CA -2.271 50.637 53.050 -0.236 0.000 0.990 166 N CB 1.325 39.704 38.487 -0.180 0.000 1.260 166 N HN 0.292 8.335 8.380 -0.563 0.000 0.502 167 P HA 0.081 4.424 4.420 -0.128 0.000 0.282 167 P C -0.682 176.635 177.300 0.028 0.000 1.274 167 P CA -0.359 62.729 63.100 -0.020 0.000 0.770 167 P CB 0.367 32.225 31.700 0.263 0.000 0.867 168 Q N 1.170 120.973 119.800 0.005 0.000 2.247 168 Q HA 0.055 4.406 4.340 0.019 0.000 0.205 168 Q C -0.430 175.595 176.000 0.041 0.000 0.896 168 Q CA -0.122 55.691 55.803 0.016 0.000 0.950 168 Q CB -0.241 28.494 28.738 -0.005 0.000 1.054 168 Q HN 0.357 8.615 8.270 -0.020 0.000 0.482 169 E N 0.765 121.009 120.200 0.073 0.000 2.423 169 E HA 0.313 4.698 4.350 0.058 0.000 0.269 169 E C -1.366 175.297 176.600 0.104 0.000 0.948 169 E CA -1.477 54.970 56.400 0.079 0.000 0.802 169 E CB 3.158 32.905 29.700 0.079 0.000 1.339 169 E HN -0.152 8.166 8.360 0.094 0.099 0.445 170 S N -1.187 114.565 115.700 0.086 0.000 2.585 170 S HA 0.135 4.668 4.470 0.104 0.000 0.277 170 S C 0.937 175.601 174.600 0.106 0.000 1.241 170 S CA 0.239 58.493 58.200 0.091 0.000 1.041 170 S CB 0.506 63.743 63.200 0.062 0.000 0.987 170 S HN 0.249 8.599 8.310 0.067 0.000 0.512 171 G N 2.881 111.756 108.800 0.125 0.000 2.313 171 G HA2 -0.336 3.687 3.960 0.105 0.000 0.215 171 G HA3 -0.336 3.686 3.960 0.103 0.000 0.215 171 G C -1.173 173.862 174.900 0.225 0.000 1.023 171 G CA -0.198 44.981 45.100 0.133 0.000 0.626 171 G HN 0.531 8.895 8.290 0.124 0.000 0.503 172 E N 1.226 121.611 120.200 0.308 0.000 2.227 172 E HA 0.430 5.393 4.350 0.520 -0.301 0.282 172 E C -0.482 176.372 176.600 0.424 0.000 1.015 172 E CA -0.937 55.749 56.400 0.477 0.000 0.823 172 E CB 1.146 31.251 29.700 0.675 0.000 1.081 172 E HN -0.352 8.089 8.360 0.265 0.078 0.396 173 L N 3.091 124.579 121.223 0.442 0.000 2.397 173 L HA 0.095 4.618 4.340 0.306 0.000 0.271 173 L C -0.593 176.611 176.870 0.557 0.000 1.148 173 L CA -0.275 54.803 54.840 0.397 0.000 0.825 173 L CB 1.470 43.721 42.059 0.321 0.000 1.117 173 L HN -0.441 8.080 8.230 0.460 -0.015 0.456 174 A N 3.229 126.294 122.820 0.409 0.000 2.279 174 A HA 0.124 4.819 4.320 0.385 -0.143 0.306 174 A C -1.080 176.724 177.584 0.367 0.000 1.300 174 A CA -0.955 51.292 52.037 0.350 0.000 0.925 174 A CB 0.007 19.120 19.000 0.188 0.000 1.152 174 A HN -0.058 8.273 8.150 0.302 0.000 0.544 175 F N 0.010 119.987 119.950 0.046 0.000 2.650 175 F HA 0.536 5.057 4.527 -0.010 0.000 0.320 175 F C -2.152 173.627 175.800 -0.036 0.000 1.091 175 F CA -2.515 55.465 58.000 -0.034 0.000 0.962 175 F CB 3.111 42.016 39.000 -0.157 0.000 1.363 175 F HN -0.396 7.942 8.300 0.064 0.000 0.482 176 K N -2.098 118.292 120.400 -0.017 0.000 2.296 176 K HA 0.379 4.556 4.320 -0.239 0.000 0.243 176 K C 0.094 176.650 176.600 -0.074 0.000 1.082 176 K CA -2.190 54.024 56.287 -0.123 0.000 0.929 176 K CB 2.303 34.761 32.500 -0.069 0.000 1.353 176 K HN -0.299 8.220 8.250 0.129 -0.192 0.536 177 R N -0.093 120.345 120.500 -0.104 0.000 2.438 177 R HA -0.314 3.997 4.340 -0.048 0.000 0.287 177 R C 0.722 177.003 176.300 -0.031 0.000 1.077 177 R CA 1.162 57.215 56.100 -0.078 0.000 1.034 177 R CB 0.288 30.500 30.300 -0.146 0.000 0.993 177 R HN -0.274 8.063 8.270 -0.132 -0.146 0.459 178 G N 5.006 113.805 108.800 -0.002 0.000 2.187 178 G HA2 -0.437 3.587 3.960 -0.009 0.000 0.261 178 G HA3 -0.437 3.499 3.960 -0.040 0.000 0.261 178 G C -0.812 174.084 174.900 -0.006 0.000 1.000 178 G CA 0.472 45.563 45.100 -0.015 0.000 0.718 178 G HN 0.798 8.963 8.290 0.020 0.137 0.519 179 D N 0.129 120.554 120.400 0.042 0.000 2.338 179 D HA -0.116 4.547 4.640 0.038 0.000 0.255 179 D C -0.128 176.221 176.300 0.081 0.000 1.237 179 D CA -0.318 53.721 54.000 0.065 0.000 0.883 179 D CB 0.140 41.011 40.800 0.118 0.000 1.087 179 D HN -0.766 7.589 8.370 0.065 0.054 0.485 180 V N 6.371 126.332 119.914 0.079 0.000 2.382 180 V HA -0.184 4.260 4.120 0.160 -0.228 0.250 180 V C -0.301 175.931 176.094 0.231 0.000 1.069 180 V CA 0.475 62.868 62.300 0.155 0.000 1.130 180 V CB -0.817 31.089 31.823 0.138 0.000 1.165 180 V HN 0.133 8.352 8.190 0.047 0.000 0.483 181 I N 9.324 130.008 120.570 0.190 0.000 2.353 181 I HA 0.126 4.476 4.170 0.143 -0.095 0.293 181 I C -0.046 176.127 176.117 0.094 0.000 0.992 181 I CA -1.018 60.366 61.300 0.139 0.000 1.268 181 I CB 1.688 39.722 38.000 0.056 0.000 1.387 181 I HN 0.776 9.085 8.210 0.165 0.000 0.478 182 T N 9.957 124.476 114.554 -0.059 0.000 2.775 182 T HA 0.067 4.015 4.350 -0.854 -0.110 0.287 182 T C 0.137 174.683 174.700 -0.257 0.000 0.909 182 T CA -0.080 61.739 62.100 -0.470 0.000 1.081 182 T CB -0.841 67.677 68.868 -0.582 0.000 0.891 182 T HN 0.771 9.020 8.240 0.015 0.000 0.544 183 L N 8.719 129.819 121.223 -0.206 0.000 2.640 183 L HA -0.272 4.180 4.340 -0.062 -0.149 0.280 183 L C -0.867 175.921 176.870 -0.136 0.000 1.229 183 L CA 1.241 56.008 54.840 -0.120 0.000 0.919 183 L CB 0.029 42.023 42.059 -0.108 0.000 1.168 183 L HN 0.556 8.563 8.230 -0.225 0.088 0.496 184 I N 6.865 127.378 120.570 -0.094 0.000 2.364 184 I HA -0.221 3.930 4.170 -0.032 0.000 0.241 184 I C -0.867 175.226 176.117 -0.039 0.000 1.082 184 I CA 2.198 63.469 61.300 -0.049 0.000 1.401 184 I CB 0.797 38.774 38.000 -0.039 0.000 1.126 184 I HN 0.858 8.932 8.210 -0.093 0.080 0.429 185 N N -4.908 113.713 118.700 -0.132 0.000 2.825 185 N HA 0.246 4.855 4.740 -0.220 0.000 0.253 185 N C -2.034 173.288 175.510 -0.313 0.000 1.426 185 N CA -0.344 52.574 53.050 -0.220 0.000 0.851 185 N CB 3.648 42.002 38.487 -0.223 0.000 1.470 185 N HN -0.721 7.577 8.380 -0.137 0.000 0.517 186 K N -0.559 119.609 120.400 -0.386 0.000 3.202 186 K HA 0.252 4.240 4.320 -0.554 0.000 0.206 186 K C -0.924 175.548 176.600 -0.213 0.000 1.142 186 K CA -0.620 55.352 56.287 -0.525 0.000 0.979 186 K CB 0.428 32.368 32.500 -0.933 0.000 0.863 186 K HN 0.275 8.321 8.250 -0.340 0.000 0.479 187 D N -0.561 119.769 120.400 -0.117 0.000 2.221 187 D HA -0.184 4.409 4.640 -0.079 0.000 0.204 187 D C -0.052 176.263 176.300 0.025 0.000 0.982 187 D CA 2.375 56.342 54.000 -0.054 0.000 0.857 187 D CB 0.275 41.045 40.800 -0.050 0.000 0.934 187 D HN -0.045 8.248 8.370 -0.128 0.000 0.475 188 D N -2.942 117.528 120.400 0.117 0.000 2.425 188 D HA 0.412 5.130 4.640 0.130 0.000 0.240 188 D C -1.685 174.817 176.300 0.336 0.000 1.080 188 D CA -3.214 50.905 54.000 0.198 0.000 0.836 188 D CB 1.732 42.673 40.800 0.235 0.000 1.125 188 D HN -0.805 7.613 8.370 0.131 0.031 0.525 189 P HA -0.184 4.512 4.420 0.459 0.000 0.218 189 P C -0.400 177.043 177.300 0.239 0.000 1.147 189 P CA 1.959 65.253 63.100 0.323 0.000 0.827 189 P CB 0.384 32.185 31.700 0.169 0.000 0.778 190 N N -5.803 112.991 118.700 0.157 0.000 2.499 190 N HA 0.047 4.673 4.740 -0.190 0.000 0.182 190 N C -1.456 173.987 175.510 -0.111 0.000 1.034 190 N CA 2.241 55.281 53.050 -0.016 0.000 0.882 190 N CB 2.191 40.749 38.487 0.118 0.000 1.125 190 N HN -0.406 8.197 8.380 0.224 -0.090 0.436 191 W N 0.381 121.663 121.300 -0.031 0.000 2.308 191 W HA 0.146 4.802 4.660 -0.145 -0.083 0.311 191 W C -1.563 175.009 176.519 0.088 0.000 1.088 191 W CA 0.421 57.738 57.345 -0.047 0.000 1.309 191 W CB 0.104 29.559 29.460 -0.008 0.000 1.229 191 W HN -0.699 7.981 8.180 0.456 -0.227 0.427 192 W N 3.048 124.117 121.300 -0.385 0.000 2.551 192 W HA 0.388 4.896 4.660 -0.252 0.000 0.330 192 W C -0.696 175.413 176.519 -0.683 0.000 1.063 192 W CA -3.393 53.667 57.345 -0.475 0.000 1.222 192 W CB 1.890 31.049 29.460 -0.502 0.000 1.349 192 W HN 1.182 9.010 8.180 -0.445 0.086 0.536 193 E N 2.200 122.293 120.200 -0.180 0.000 2.313 193 E HA 0.660 5.100 4.350 -0.166 -0.190 0.272 193 E C 0.019 176.532 176.600 -0.145 0.000 1.038 193 E CA -1.046 55.259 56.400 -0.158 0.000 0.863 193 E CB 3.019 32.681 29.700 -0.064 0.000 1.060 193 E HN 0.648 8.935 8.360 -0.122 0.000 0.402 194 G N 2.568 111.345 108.800 -0.038 0.000 2.690 194 G HA2 0.454 4.631 3.960 -0.024 0.000 0.291 194 G HA3 0.454 4.493 3.960 0.132 0.000 0.291 194 G C -2.939 171.992 174.900 0.051 0.000 1.403 194 G CA -0.285 44.835 45.100 0.033 0.000 0.864 194 G HN 0.692 8.988 8.290 0.011 0.000 0.480 195 Q N -0.200 119.610 119.800 0.018 0.000 2.342 195 Q HA 0.627 5.237 4.340 0.056 -0.236 0.267 195 Q C -1.699 174.335 176.000 0.056 0.000 1.038 195 Q CA -2.026 53.796 55.803 0.032 0.000 0.832 195 Q CB 4.438 33.175 28.738 -0.002 0.000 1.323 195 Q HN 0.680 8.791 8.270 -0.023 0.145 0.448 196 L N 4.352 125.623 121.223 0.080 0.000 2.678 196 L HA 0.352 4.757 4.340 0.109 0.000 0.250 196 L C -1.601 175.322 176.870 0.088 0.000 1.455 196 L CA -0.953 53.946 54.840 0.098 0.000 0.823 196 L CB 0.904 43.032 42.059 0.115 0.000 1.107 196 L HN -0.055 8.183 8.230 0.080 0.040 0.514 197 N N -0.303 118.446 118.700 0.082 0.000 2.725 197 N HA -0.340 4.442 4.740 0.071 0.000 0.256 197 N C -1.437 174.110 175.510 0.061 0.000 1.087 197 N CA 1.021 54.114 53.050 0.071 0.000 0.690 197 N CB -0.242 38.288 38.487 0.071 0.000 0.891 197 N HN 0.277 8.707 8.380 0.083 0.000 0.553 198 N N -5.613 113.119 118.700 0.055 0.000 2.967 198 N HA -0.297 4.469 4.740 0.044 0.000 0.241 198 N C -1.686 173.859 175.510 0.059 0.000 0.983 198 N CA 1.359 54.439 53.050 0.050 0.000 0.918 198 N CB -0.085 38.429 38.487 0.045 0.000 1.109 198 N HN 0.230 8.806 8.380 0.053 -0.165 0.567 199 R N -2.515 118.027 120.500 0.070 0.000 2.332 199 R HA 0.189 4.580 4.340 0.085 0.000 0.306 199 R C -0.811 175.546 176.300 0.095 0.000 1.117 199 R CA -1.575 54.578 56.100 0.088 0.000 1.108 199 R CB -0.770 29.592 30.300 0.104 0.000 1.126 199 R HN -0.090 8.080 8.270 0.069 0.142 0.548 200 R N 3.030 123.582 120.500 0.086 0.000 2.457 200 R HA 0.601 5.189 4.340 0.077 -0.202 0.284 200 R C 0.001 176.372 176.300 0.120 0.000 1.024 200 R CA -0.485 55.665 56.100 0.084 0.000 1.025 200 R CB 1.874 32.209 30.300 0.058 0.000 1.063 200 R HN 0.123 8.440 8.270 0.078 0.000 0.493 201 G N -0.446 108.432 108.800 0.131 0.000 2.377 201 G HA2 0.312 4.504 3.960 0.172 0.000 0.297 201 G HA3 0.312 4.449 3.960 0.243 -0.031 0.297 201 G C -3.009 172.004 174.900 0.188 0.000 1.547 201 G CA 0.292 45.504 45.100 0.188 0.000 0.833 201 G HN -0.338 8.012 8.290 0.100 0.000 0.583 202 I N -3.730 116.991 120.570 0.253 0.000 2.607 202 I HA 0.811 5.139 4.170 0.027 -0.142 0.305 202 I C -1.916 174.444 176.117 0.404 0.000 0.995 202 I CA -2.415 59.037 61.300 0.254 0.000 1.148 202 I CB 2.666 40.871 38.000 0.342 0.000 1.323 202 I HN 0.828 9.086 8.210 0.292 0.127 0.461 203 F N -1.662 118.306 119.950 0.031 0.000 2.719 203 F HA 0.470 4.223 4.527 -1.290 0.000 0.309 203 F C -3.532 171.677 175.800 -0.984 0.000 1.138 203 F CA -2.603 54.947 58.000 -0.750 0.000 0.943 203 F CB 0.226 38.764 39.000 -0.771 0.000 1.304 203 F HN 0.439 8.402 8.300 -0.390 0.103 0.445 204 P HA 0.250 4.257 4.420 -1.028 -0.204 0.264 204 P C 0.812 177.925 177.300 -0.312 0.000 1.236 204 P CA -0.445 62.139 63.100 -0.860 0.000 0.811 204 P CB -0.745 30.558 31.700 -0.661 0.000 0.840 205 S N 7.479 122.837 115.700 -0.570 0.000 2.440 205 S HA -0.469 3.923 4.470 -0.129 0.000 0.240 205 S C 1.538 175.909 174.600 -0.382 0.000 1.014 205 S CA 4.091 61.936 58.200 -0.592 0.000 0.980 205 S CB -0.790 61.345 63.200 -1.775 0.000 0.775 205 S HN 0.879 8.644 8.310 -0.744 0.099 0.499 206 N N 0.767 119.236 118.700 -0.384 0.000 2.443 206 N HA -0.195 4.371 4.740 -0.290 0.000 0.184 206 N C 0.786 176.172 175.510 -0.206 0.000 1.037 206 N CA 2.139 55.007 53.050 -0.304 0.000 0.896 206 N CB -0.246 38.039 38.487 -0.337 0.000 0.959 206 N HN -0.329 7.740 8.380 -0.443 0.045 0.442 207 Y N -3.014 117.227 120.300 -0.099 0.000 2.583 207 Y HA 0.070 4.612 4.550 -0.014 0.000 0.294 207 Y C -1.560 174.366 175.900 0.043 0.000 1.170 207 Y CA -0.655 57.437 58.100 -0.014 0.000 1.265 207 Y CB -0.448 38.011 38.460 -0.001 0.000 1.119 207 Y HN 0.020 8.121 8.280 0.010 0.185 0.522 208 V N -6.299 113.707 119.914 0.154 0.000 3.080 208 V HA 0.601 4.960 4.120 0.151 -0.148 0.311 208 V C -2.276 173.870 176.094 0.087 0.000 1.389 208 V CA -3.542 58.837 62.300 0.132 0.000 1.049 208 V CB 4.202 36.116 31.823 0.152 0.000 1.078 208 V HN -0.448 7.676 8.190 0.056 0.100 0.468 209 A N -1.752 121.137 122.820 0.115 0.000 2.509 209 A HA 0.527 4.899 4.320 0.086 0.000 0.282 209 A C -2.831 174.862 177.584 0.182 0.000 1.054 209 A CA -1.948 50.160 52.037 0.118 0.000 0.820 209 A CB 1.029 20.091 19.000 0.103 0.000 1.333 209 A HN 0.076 8.202 8.150 0.136 0.106 0.409 210 P HA -0.159 4.435 4.420 0.290 0.000 0.258 210 P C -1.799 175.663 177.300 0.270 0.000 1.172 210 P CA 0.651 63.905 63.100 0.256 0.000 0.762 210 P CB -0.186 31.662 31.700 0.246 0.000 0.764 211 Y N 6.152 126.541 120.300 0.148 0.000 2.331 211 Y HA -0.056 4.546 4.550 0.087 0.000 0.282 211 Y C 0.330 176.293 175.900 0.106 0.000 1.140 211 Y CA -0.494 57.673 58.100 0.112 0.000 1.198 211 Y CB 1.405 39.928 38.460 0.105 0.000 1.159 211 Y HN 0.728 9.126 8.280 0.390 0.116 0.512 212 N N 0.451 119.166 118.700 0.026 0.000 2.727 212 N HA -0.376 4.444 4.740 0.133 0.000 0.251 212 N C -1.129 174.118 175.510 -0.438 0.000 1.040 212 N CA 0.700 53.705 53.050 -0.074 0.000 0.712 212 N CB -0.756 37.731 38.487 0.000 0.000 0.912 212 N HN -0.135 8.445 8.380 0.333 0.000 0.545 213 S N -5.336 109.848 115.700 -0.860 0.000 3.587 213 S HA -0.368 3.672 4.470 -0.717 0.000 0.337 213 S C -1.813 172.237 174.600 -0.917 0.000 1.119 213 S CA 1.594 59.294 58.200 -0.835 0.000 0.976 213 S CB -0.307 62.698 63.200 -0.325 0.000 0.922 213 S HN 0.254 8.125 8.310 -0.731 0.000 0.503 214 N N 0.000 117.805 118.700 -1.491 0.000 0.000 214 N HA 0.000 4.574 4.740 -0.277 0.000 0.000 214 N CA 0.000 52.731 53.050 -0.532 0.000 0.000 214 N CB 0.000 38.334 38.487 -0.255 0.000 0.000 214 N HN 0.000 6.717 8.380 -2.562 0.126 0.000