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 1e5b_1_A DATA FIRST_RESID 247 DATA SEQUENCE TGcSVTATRA EEWSDGFNVT YSVSGSSAWT VNLALNGSQT IQASWNANVT DATA SEQUENCE GSGSTRTVTP NGSGNTFGVT VMKNGSSTTP AATcAGS 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 247 T HA 0.000 4.359 4.350 0.016 0.000 0.228 247 T C 0.000 174.714 174.700 0.024 0.000 1.109 247 T CA 0.000 62.110 62.100 0.017 0.000 1.349 247 T CB 0.000 68.877 68.868 0.015 0.000 0.612 248 G N 0.066 108.881 108.800 0.026 0.000 2.682 248 G HA2 0.290 4.274 3.960 0.039 0.000 0.290 248 G HA3 0.290 4.279 3.960 0.048 0.000 0.290 248 G C -1.189 173.735 174.900 0.039 0.000 1.425 248 G CA 0.004 45.128 45.100 0.039 0.000 0.807 248 G HN -0.471 7.830 8.290 0.019 0.000 0.482 249 c N -1.477 117.163 118.600 0.065 0.000 2.634 249 c HA -0.091 4.493 4.570 0.023 0.000 0.417 249 c C 0.336 174.414 174.090 -0.019 0.000 1.334 249 c CA -1.744 54.608 56.329 0.039 0.000 1.829 249 c CB -0.517 42.068 42.510 0.125 0.000 2.665 249 c HN 0.266 8.552 8.230 0.093 0.000 0.614 250 S N 3.962 119.619 115.700 -0.072 0.000 2.457 250 S HA 0.171 4.615 4.470 -0.044 0.000 0.216 250 S C -1.248 173.274 174.600 -0.130 0.000 1.392 250 S CA -0.756 57.400 58.200 -0.073 0.000 1.102 250 S CB 0.105 63.272 63.200 -0.055 0.000 1.114 250 S HN -0.015 8.239 8.310 -0.093 0.000 0.484 251 V N 6.207 126.038 119.914 -0.138 0.000 2.881 251 V HA 0.001 4.087 4.120 -0.289 -0.139 0.303 251 V C -0.580 175.480 176.094 -0.056 0.000 1.070 251 V CA -0.738 61.454 62.300 -0.179 0.000 1.074 251 V CB 1.479 33.198 31.823 -0.174 0.000 1.012 251 V HN -0.113 8.021 8.190 -0.093 0.000 0.482 252 T N 6.022 120.552 114.554 -0.041 0.000 2.864 252 T HA 0.283 4.654 4.350 0.035 0.000 0.289 252 T C -1.794 172.917 174.700 0.018 0.000 1.082 252 T CA -2.102 59.996 62.100 -0.002 0.000 1.009 252 T CB 2.530 71.352 68.868 -0.076 0.000 1.234 252 T HN 0.100 8.163 8.240 -0.108 0.112 0.526 253 A N -0.609 122.122 122.820 -0.150 0.000 2.386 253 A HA 0.424 4.023 4.320 -1.202 0.000 0.308 253 A C -1.628 175.691 177.584 -0.442 0.000 1.128 253 A CA -1.525 50.105 52.037 -0.678 0.000 0.789 253 A CB 2.417 20.991 19.000 -0.710 0.000 1.325 253 A HN 0.063 8.157 8.150 -0.093 0.000 0.437 254 T N 0.992 115.252 114.554 -0.490 0.000 4.111 254 T HA -0.004 4.225 4.350 -0.203 0.000 0.346 254 T C -0.875 173.711 174.700 -0.190 0.000 0.893 254 T CA 0.242 62.189 62.100 -0.255 0.000 1.011 254 T CB 1.161 69.916 68.868 -0.189 0.000 1.094 254 T HN -0.268 7.538 8.240 -0.723 0.000 0.467 255 R N 6.348 126.769 120.500 -0.132 0.000 2.480 255 R HA -0.255 4.104 4.340 0.031 0.000 0.303 255 R C -0.853 175.446 176.300 -0.002 0.000 0.985 255 R CA 1.870 57.947 56.100 -0.038 0.000 1.051 255 R CB -0.230 30.019 30.300 -0.085 0.000 0.935 255 R HN 0.483 8.666 8.270 -0.145 0.000 0.410 256 A N 7.662 130.521 122.820 0.065 0.000 2.453 256 A HA 0.095 4.448 4.320 0.054 0.000 0.225 256 A C -0.133 177.525 177.584 0.124 0.000 2.127 256 A CA 0.611 52.703 52.037 0.092 0.000 0.864 256 A CB 0.787 19.876 19.000 0.147 0.000 1.440 256 A HN 0.433 8.646 8.150 0.105 0.000 0.566 257 E N -1.463 118.856 120.200 0.199 0.000 2.312 257 E HA 0.193 4.681 4.350 0.231 0.000 0.259 257 E C -1.639 175.024 176.600 0.105 0.000 1.122 257 E CA -1.585 54.977 56.400 0.270 0.000 0.922 257 E CB 1.430 31.449 29.700 0.532 0.000 1.109 257 E HN -0.249 8.255 8.360 0.241 0.000 0.442 258 E N -0.734 119.536 120.200 0.118 0.000 2.401 258 E HA 0.113 4.128 4.350 -0.833 -0.165 0.283 258 E C -2.122 174.530 176.600 0.087 0.000 1.053 258 E CA -0.641 55.605 56.400 -0.255 0.000 0.842 258 E CB 2.516 32.144 29.700 -0.121 0.000 1.222 258 E HN 0.058 8.663 8.360 0.408 0.000 0.429 259 W N 2.823 124.203 121.300 0.134 0.000 2.894 259 W HA 0.381 5.080 4.660 0.065 0.000 0.424 259 W C -0.804 175.768 176.519 0.088 0.000 1.072 259 W CA -1.207 56.191 57.345 0.087 0.000 1.194 259 W CB -0.120 29.385 29.460 0.075 0.000 1.471 259 W HN 0.005 7.624 8.180 -0.935 0.000 0.608 260 S N 0.653 116.571 115.700 0.364 0.000 2.930 260 S HA -0.039 4.506 4.470 0.125 0.000 0.257 260 S C -1.184 173.581 174.600 0.276 0.000 1.208 260 S CA 0.978 59.308 58.200 0.216 0.000 1.233 260 S CB -0.428 62.872 63.200 0.167 0.000 0.900 260 S HN 0.174 8.746 8.310 0.437 0.000 0.472 261 D N -1.134 119.470 120.400 0.339 0.000 1.863 261 D HA 0.056 4.835 4.640 0.232 0.000 0.459 261 D C -1.697 174.717 176.300 0.190 0.000 0.993 261 D CA 1.041 55.254 54.000 0.354 0.000 0.982 261 D CB 2.589 43.735 40.800 0.576 0.000 1.764 261 D HN -0.201 8.152 8.370 0.157 0.112 0.538 262 G N -2.997 105.660 108.800 -0.239 0.000 2.523 262 G HA2 0.261 4.149 3.960 -0.098 0.000 0.291 262 G HA3 0.261 4.366 3.960 -0.110 -0.211 0.291 262 G C -2.854 171.337 174.900 -1.182 0.000 1.450 262 G CA 0.001 44.882 45.100 -0.366 0.000 0.790 262 G HN -0.745 6.959 8.290 -0.976 0.000 0.496 263 F N -5.273 114.201 119.950 -0.794 0.000 2.556 263 F HA 0.479 4.162 4.527 -1.487 -0.048 0.314 263 F C -1.347 174.277 175.800 -0.293 0.000 1.106 263 F CA -3.009 54.502 58.000 -0.816 0.000 0.911 263 F CB 2.306 41.035 39.000 -0.452 0.000 1.190 263 F HN -0.407 7.231 8.300 -1.206 -0.061 0.448 264 N N 3.899 122.591 118.700 -0.013 0.000 2.466 264 N HA -0.032 5.037 4.740 0.273 -0.166 0.263 264 N C -0.622 175.012 175.510 0.206 0.000 1.178 264 N CA 0.096 53.314 53.050 0.281 0.000 0.983 264 N CB -0.614 38.212 38.487 0.566 0.000 1.331 264 N HN 0.447 8.684 8.380 -0.048 0.115 0.500 265 V N 6.706 126.669 119.914 0.083 0.000 2.811 265 V HA -0.170 3.997 4.120 0.079 0.000 0.302 265 V C -0.636 175.435 176.094 -0.037 0.000 1.063 265 V CA 0.773 63.104 62.300 0.051 0.000 1.088 265 V CB 0.980 32.849 31.823 0.076 0.000 0.982 265 V HN 0.328 8.486 8.190 -0.053 0.000 0.485 266 T N 4.217 118.651 114.554 -0.199 0.000 2.991 266 T HA 0.421 4.828 4.350 -0.229 -0.194 0.347 266 T C -0.920 173.470 174.700 -0.518 0.000 1.122 266 T CA -2.062 59.888 62.100 -0.251 0.000 1.062 266 T CB 0.526 69.353 68.868 -0.068 0.000 1.043 266 T HN -0.085 7.896 8.240 -0.258 0.104 0.491 267 Y N 6.319 126.112 120.300 -0.844 0.000 2.359 267 Y HA 0.000 4.429 4.550 -0.461 -0.155 0.334 267 Y C -0.821 174.683 175.900 -0.660 0.000 1.058 267 Y CA 0.371 57.983 58.100 -0.814 0.000 1.244 267 Y CB 0.903 38.640 38.460 -1.206 0.000 1.187 267 Y HN 0.014 7.658 8.280 -1.060 0.000 0.510 268 S N 2.055 117.586 115.700 -0.281 0.000 2.422 268 S HA 0.166 4.496 4.470 -0.232 0.000 0.308 268 S C -1.182 173.245 174.600 -0.288 0.000 1.097 268 S CA -1.755 56.302 58.200 -0.239 0.000 1.099 268 S CB 0.659 63.761 63.200 -0.164 0.000 0.976 268 S HN 0.066 8.134 8.310 -0.235 0.101 0.471 269 V N 8.059 127.722 119.914 -0.420 0.000 2.607 269 V HA 0.000 3.776 4.120 -0.574 0.000 0.289 269 V C -0.819 175.040 176.094 -0.392 0.000 1.053 269 V CA -1.029 60.881 62.300 -0.651 0.000 0.996 269 V CB 0.437 31.332 31.823 -1.546 0.000 0.995 269 V HN -0.440 7.425 8.190 -0.367 0.105 0.476 270 S N 5.125 120.639 115.700 -0.311 0.000 2.566 270 S HA 0.160 4.554 4.470 -0.127 0.000 0.273 270 S C -0.333 174.201 174.600 -0.110 0.000 1.157 270 S CA -0.745 57.360 58.200 -0.158 0.000 0.938 270 S CB 1.633 64.768 63.200 -0.109 0.000 1.087 270 S HN -0.194 7.913 8.310 -0.338 0.000 0.474 271 G N 3.255 112.025 108.800 -0.050 0.000 2.905 271 G HA2 -0.214 3.735 3.960 -0.018 0.000 0.196 271 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.196 271 G C -0.933 173.990 174.900 0.038 0.000 1.044 271 G CA -0.054 45.040 45.100 -0.010 0.000 0.778 271 G HN 0.262 8.532 8.290 -0.033 0.000 0.474 272 S N -1.766 113.980 115.700 0.077 0.000 2.636 272 S HA 0.330 4.872 4.470 0.121 0.000 0.268 272 S C -0.920 173.881 174.600 0.335 0.000 1.159 272 S CA -1.242 57.057 58.200 0.165 0.000 0.815 272 S CB 1.213 64.514 63.200 0.168 0.000 1.130 272 S HN -0.599 7.729 8.310 0.031 0.000 0.471 273 S N 0.227 116.107 115.700 0.300 0.000 2.460 273 S HA 0.036 4.824 4.470 0.529 0.000 0.226 273 S C -0.348 174.342 174.600 0.150 0.000 1.057 273 S CA 0.767 59.166 58.200 0.333 0.000 0.948 273 S CB 0.782 64.074 63.200 0.153 0.000 0.822 273 S HN 0.186 8.611 8.310 0.193 0.000 0.512 274 A N 3.565 126.430 122.820 0.075 0.000 2.981 274 A HA 0.115 4.298 4.320 -0.227 0.000 0.280 274 A C -1.781 175.802 177.584 -0.002 0.000 1.743 274 A CA -0.751 51.242 52.037 -0.074 0.000 1.430 274 A CB -1.312 17.673 19.000 -0.024 0.000 1.085 274 A HN 0.142 8.359 8.150 0.113 0.000 0.597 275 W N -1.731 119.578 121.300 0.015 0.000 2.894 275 W HA 0.639 5.304 4.660 0.009 0.000 0.345 275 W C -1.914 174.610 176.519 0.008 0.000 1.152 275 W CA -3.000 54.354 57.345 0.014 0.000 1.089 275 W CB 2.364 31.840 29.460 0.025 0.000 1.454 275 W HN -0.224 7.329 8.180 -0.987 0.036 0.589 276 T N 0.779 115.562 114.554 0.383 0.000 2.949 276 T HA 0.315 4.806 4.350 0.029 -0.123 0.300 276 T C -1.645 173.262 174.700 0.345 0.000 0.988 276 T CA -0.518 61.707 62.100 0.209 0.000 0.993 276 T CB 2.016 70.909 68.868 0.042 0.000 0.984 276 T HN -0.148 8.348 8.240 0.428 0.000 0.442 277 V N 8.083 128.259 119.914 0.437 0.000 2.288 277 V HA 0.474 4.979 4.120 0.177 -0.278 0.266 277 V C -0.622 175.497 176.094 0.041 0.000 1.048 277 V CA -1.606 60.848 62.300 0.256 0.000 0.842 277 V CB 0.183 32.245 31.823 0.398 0.000 1.064 277 V HN 0.032 8.519 8.190 0.495 0.000 0.472 278 N N 8.028 126.725 118.700 -0.005 0.000 2.406 278 N HA -0.050 4.751 4.740 -0.078 -0.108 0.265 278 N C -0.622 174.822 175.510 -0.110 0.000 1.203 278 N CA 0.182 53.195 53.050 -0.061 0.000 0.945 278 N CB 0.392 38.857 38.487 -0.036 0.000 1.165 278 N HN 0.095 8.489 8.380 0.023 0.000 0.485 279 L N 5.188 126.315 121.223 -0.161 0.000 2.397 279 L HA 0.260 4.603 4.340 -0.220 -0.135 0.271 279 L C -1.260 175.556 176.870 -0.091 0.000 1.148 279 L CA 0.023 54.759 54.840 -0.174 0.000 0.825 279 L CB 1.470 43.398 42.059 -0.220 0.000 1.117 279 L HN 0.211 8.333 8.230 -0.179 0.000 0.456 280 A N 2.918 125.711 122.820 -0.045 0.000 2.605 280 A HA 0.436 4.743 4.320 -0.022 0.000 0.293 280 A C -1.481 176.120 177.584 0.028 0.000 1.216 280 A CA -1.088 50.943 52.037 -0.010 0.000 0.742 280 A CB 1.524 20.523 19.000 -0.001 0.000 1.170 280 A HN 0.482 8.610 8.150 -0.037 0.000 0.443 281 L N 1.556 122.792 121.223 0.021 0.000 2.461 281 L HA -0.109 4.277 4.340 0.078 0.000 0.259 281 L C 0.057 176.961 176.870 0.057 0.000 1.248 281 L CA 0.523 55.391 54.840 0.047 0.000 0.823 281 L CB 0.155 42.226 42.059 0.020 0.000 1.111 281 L HN 0.055 8.284 8.230 -0.002 0.000 0.516 282 N N -0.534 118.212 118.700 0.077 0.000 2.319 282 N HA 0.090 4.860 4.740 0.049 0.000 0.305 282 N C 0.150 175.692 175.510 0.053 0.000 1.103 282 N CA -1.143 51.946 53.050 0.064 0.000 0.815 282 N CB 2.579 41.112 38.487 0.077 0.000 1.288 282 N HN -0.156 8.592 8.380 0.098 -0.309 0.493 283 G N 1.521 110.344 108.800 0.038 0.000 2.596 283 G HA2 -0.394 3.587 3.960 0.036 0.000 0.295 283 G HA3 -0.394 3.581 3.960 0.026 0.000 0.295 283 G C -0.290 174.628 174.900 0.030 0.000 1.240 283 G CA 0.870 45.990 45.100 0.032 0.000 0.985 283 G HN 0.486 8.796 8.290 0.034 0.000 0.555 284 S N 3.515 119.233 115.700 0.031 0.000 2.634 284 S HA 0.090 4.573 4.470 0.021 0.000 0.221 284 S C 0.461 175.079 174.600 0.030 0.000 0.952 284 S CA -0.035 58.181 58.200 0.026 0.000 0.930 284 S CB 0.082 63.297 63.200 0.025 0.000 0.780 284 S HN 0.131 8.461 8.310 0.033 0.000 0.498 285 Q N 1.010 120.833 119.800 0.038 0.000 2.730 285 Q HA -0.195 4.409 4.340 0.042 -0.239 0.255 285 Q C -0.524 175.485 176.000 0.014 0.000 1.155 285 Q CA 1.769 57.594 55.803 0.036 0.000 1.035 285 Q CB 0.810 29.580 28.738 0.054 0.000 1.335 285 Q HN -0.588 7.612 8.270 0.044 0.096 0.556 286 T N -6.883 107.670 114.554 -0.003 0.000 2.769 286 T HA 0.143 4.487 4.350 -0.011 0.000 0.306 286 T C -1.740 172.942 174.700 -0.030 0.000 1.400 286 T CA -1.619 60.476 62.100 -0.010 0.000 1.007 286 T CB 2.539 71.410 68.868 0.005 0.000 1.392 286 T HN -0.328 7.904 8.240 -0.013 0.000 0.500 287 I N 2.561 123.114 120.570 -0.029 0.000 2.291 287 I HA 0.268 4.549 4.170 -0.058 -0.147 0.290 287 I C 0.174 176.292 176.117 0.001 0.000 1.050 287 I CA -1.133 60.145 61.300 -0.037 0.000 1.245 287 I CB -0.743 37.223 38.000 -0.056 0.000 1.405 287 I HN 0.412 8.609 8.210 -0.023 0.000 0.478 288 Q N 10.179 129.996 119.800 0.028 0.000 2.212 288 Q HA -0.094 4.283 4.340 0.062 0.000 0.199 288 Q C -0.890 175.176 176.000 0.110 0.000 0.950 288 Q CA 1.221 57.071 55.803 0.078 0.000 0.863 288 Q CB 1.317 30.130 28.738 0.125 0.000 0.944 288 Q HN 0.217 8.493 8.270 0.009 0.000 0.465 289 A N -3.866 119.037 122.820 0.138 0.000 2.586 289 A HA 0.259 4.674 4.320 0.159 0.000 0.290 289 A C -2.366 175.318 177.584 0.167 0.000 1.086 289 A CA -0.554 51.614 52.037 0.218 0.000 0.665 289 A CB 1.824 21.042 19.000 0.364 0.000 1.279 289 A HN -0.594 7.618 8.150 0.103 0.000 0.423 290 S N -3.552 112.288 115.700 0.233 0.000 2.611 290 S HA 0.901 5.160 4.470 -0.740 -0.232 0.268 290 S C -1.760 172.999 174.600 0.266 0.000 1.156 290 S CA -0.679 57.444 58.200 -0.128 0.000 0.817 290 S CB 2.793 65.872 63.200 -0.200 0.000 1.122 290 S HN 0.132 8.653 8.310 0.352 0.000 0.466 291 W N -3.140 118.240 121.300 0.134 0.000 2.986 291 W HA 0.207 4.918 4.660 0.085 0.000 0.345 291 W C -1.986 174.642 176.519 0.182 0.000 1.191 291 W CA 0.146 57.565 57.345 0.123 0.000 1.170 291 W CB 0.236 29.762 29.460 0.109 0.000 1.438 291 W HN -0.167 7.605 8.180 -0.680 0.000 0.567 292 N N -1.595 117.335 118.700 0.384 0.000 2.900 292 N HA -0.457 4.449 4.740 0.277 0.000 0.240 292 N C -2.137 173.520 175.510 0.245 0.000 0.953 292 N CA 1.323 54.560 53.050 0.312 0.000 0.950 292 N CB -0.506 38.204 38.487 0.373 0.000 1.102 292 N HN 0.371 8.987 8.380 0.394 0.000 0.593 293 A N -6.220 116.690 122.820 0.152 0.000 2.586 293 A HA 0.039 4.434 4.320 0.036 -0.053 0.296 293 A C -2.068 175.485 177.584 -0.052 0.000 1.040 293 A CA -0.557 51.514 52.037 0.057 0.000 0.701 293 A CB 3.284 22.370 19.000 0.142 0.000 1.277 293 A HN -0.554 7.590 8.150 0.137 0.088 0.413 294 N N 2.052 120.694 118.700 -0.097 0.000 2.402 294 N HA -0.026 4.673 4.740 -0.069 0.000 0.259 294 N C -1.487 173.924 175.510 -0.163 0.000 1.167 294 N CA 0.298 53.285 53.050 -0.105 0.000 0.949 294 N CB 0.166 38.594 38.487 -0.097 0.000 1.212 294 N HN -0.052 8.259 8.380 -0.115 0.000 0.493 295 V N 5.992 125.798 119.914 -0.181 0.000 2.483 295 V HA 0.355 4.512 4.120 -0.259 -0.192 0.295 295 V C 0.079 176.081 176.094 -0.153 0.000 1.035 295 V CA -1.510 60.649 62.300 -0.235 0.000 0.896 295 V CB 1.897 33.514 31.823 -0.344 0.000 0.986 295 V HN -0.233 7.872 8.190 -0.143 0.000 0.447 296 T N 5.363 119.833 114.554 -0.140 0.000 2.840 296 T HA 0.250 4.550 4.350 -0.083 0.000 0.317 296 T C -2.137 172.511 174.700 -0.087 0.000 1.401 296 T CA -0.805 61.238 62.100 -0.095 0.000 1.028 296 T CB 3.253 72.076 68.868 -0.076 0.000 1.317 296 T HN 0.041 8.185 8.240 -0.161 0.000 0.495 297 G N -0.935 107.825 108.800 -0.066 0.000 2.490 297 G HA2 0.390 4.476 3.960 -0.061 0.000 0.308 297 G HA3 0.390 4.317 3.960 -0.055 0.000 0.308 297 G C -2.313 172.564 174.900 -0.039 0.000 1.286 297 G CA 0.376 45.443 45.100 -0.056 0.000 0.825 297 G HN -0.141 8.116 8.290 -0.056 0.000 0.479 298 S N -0.728 114.953 115.700 -0.032 0.000 2.855 298 S HA 0.067 4.524 4.470 -0.020 0.000 0.140 298 S C -0.419 174.170 174.600 -0.018 0.000 1.025 298 S CA 0.260 58.446 58.200 -0.022 0.000 1.053 298 S CB -0.201 62.987 63.200 -0.021 0.000 1.695 298 S HN 0.202 8.492 8.310 -0.034 0.000 0.502 299 G N 2.263 111.053 108.800 -0.016 0.000 1.927 299 G HA2 -0.020 3.933 3.960 -0.012 0.000 0.076 299 G HA3 -0.020 3.935 3.960 -0.007 0.000 0.076 299 G C -0.625 174.269 174.900 -0.010 0.000 0.850 299 G CA 0.566 45.659 45.100 -0.011 0.000 1.089 299 G HN -0.267 8.011 8.290 -0.019 0.000 0.317 300 S N 2.111 117.804 115.700 -0.012 0.000 3.021 300 S HA 0.282 4.748 4.470 -0.006 0.000 0.252 300 S C -1.760 172.831 174.600 -0.016 0.000 0.996 300 S CA -0.740 57.455 58.200 -0.008 0.000 1.084 300 S CB 0.767 63.966 63.200 -0.001 0.000 1.021 300 S HN 0.026 8.328 8.310 -0.014 0.000 0.566 301 T N -2.162 112.375 114.554 -0.027 0.000 3.047 301 T HA 0.331 4.790 4.350 -0.041 -0.133 0.340 301 T C -1.591 173.075 174.700 -0.058 0.000 1.421 301 T CA -0.407 61.669 62.100 -0.040 0.000 1.090 301 T CB 2.084 70.932 68.868 -0.033 0.000 1.292 301 T HN -0.694 7.529 8.240 -0.028 0.000 0.480 302 R N 0.931 121.381 120.500 -0.083 0.000 2.621 302 R HA 0.542 4.918 4.340 -0.087 -0.087 0.284 302 R C -1.431 174.792 176.300 -0.130 0.000 0.998 302 R CA -1.072 54.964 56.100 -0.106 0.000 0.895 302 R CB 4.055 34.277 30.300 -0.129 0.000 1.195 302 R HN 0.623 8.840 8.270 -0.088 0.000 0.450 303 T N 5.880 120.363 114.554 -0.118 0.000 2.794 303 T HA 0.180 4.597 4.350 -0.107 -0.131 0.296 303 T C -0.470 174.128 174.700 -0.171 0.000 0.949 303 T CA 0.713 62.741 62.100 -0.120 0.000 1.101 303 T CB 0.367 69.179 68.868 -0.093 0.000 0.905 303 T HN 0.138 8.317 8.240 -0.103 0.000 0.516 304 V N 8.236 128.037 119.914 -0.188 0.000 2.716 304 V HA 0.192 4.269 4.120 -0.309 -0.142 0.304 304 V C -0.610 175.351 176.094 -0.221 0.000 1.053 304 V CA -1.531 60.614 62.300 -0.258 0.000 0.984 304 V CB 1.999 33.603 31.823 -0.365 0.000 1.021 304 V HN -0.166 7.941 8.190 -0.138 0.000 0.467 305 T N -0.128 114.249 114.554 -0.296 0.000 2.923 305 T HA 0.493 4.476 4.350 -0.612 0.000 0.311 305 T C -2.505 171.881 174.700 -0.523 0.000 1.183 305 T CA -3.754 58.074 62.100 -0.453 0.000 1.020 305 T CB 1.476 70.168 68.868 -0.294 0.000 1.165 305 T HN -0.593 7.489 8.240 -0.264 0.000 0.482 306 P HA 0.271 4.539 4.420 -0.252 0.000 0.279 306 P C -0.637 176.525 177.300 -0.230 0.000 1.239 306 P CA -0.993 61.789 63.100 -0.531 0.000 0.789 306 P CB 0.977 32.179 31.700 -0.829 0.000 0.933 307 N N 3.324 121.984 118.700 -0.067 0.000 2.395 307 N HA -0.106 4.597 4.740 -0.062 0.000 0.175 307 N C 0.804 176.304 175.510 -0.016 0.000 1.029 307 N CA 0.445 53.475 53.050 -0.032 0.000 0.897 307 N CB 0.724 39.225 38.487 0.023 0.000 0.991 307 N HN 0.625 9.013 8.380 0.014 0.000 0.441 308 G N -2.782 106.025 108.800 0.012 0.000 2.672 308 G HA2 -0.231 3.738 3.960 0.016 0.000 0.197 308 G HA3 -0.231 3.738 3.960 0.015 0.000 0.197 308 G C -0.659 174.281 174.900 0.067 0.000 0.995 308 G CA -0.325 44.791 45.100 0.027 0.000 0.754 308 G HN -0.225 8.087 8.290 0.036 0.000 0.505 309 S N -0.452 115.303 115.700 0.092 0.000 3.041 309 S HA 0.109 4.642 4.470 0.106 0.000 0.244 309 S C -0.476 174.207 174.600 0.139 0.000 0.837 309 S CA 0.062 58.325 58.200 0.105 0.000 1.206 309 S CB 0.750 63.998 63.200 0.079 0.000 1.218 309 S HN -0.252 8.366 8.310 0.093 -0.252 0.591 310 G N 0.327 109.239 108.800 0.187 0.000 4.740 310 G HA2 0.335 4.546 3.960 0.234 0.000 0.290 310 G HA3 0.335 4.414 3.960 0.199 0.000 0.290 310 G C -0.853 174.263 174.900 0.359 0.000 1.333 310 G CA -0.119 45.122 45.100 0.235 0.000 0.923 310 G HN -0.402 8.002 8.290 0.189 0.000 0.559 311 N N 0.106 119.010 118.700 0.341 0.000 2.137 311 N HA -0.238 5.052 4.740 0.917 0.000 0.190 311 N C -0.268 175.360 175.510 0.196 0.000 1.017 311 N CA 1.371 54.668 53.050 0.411 0.000 0.859 311 N CB 0.085 38.657 38.487 0.142 0.000 1.002 311 N HN 0.026 8.554 8.380 0.247 0.000 0.428 312 T N -0.990 113.634 114.554 0.116 0.000 2.767 312 T HA 0.269 4.692 4.350 -0.164 -0.171 0.288 312 T C -0.994 173.771 174.700 0.107 0.000 0.963 312 T CA -0.635 61.457 62.100 -0.013 0.000 1.019 312 T CB 0.576 69.418 68.868 -0.044 0.000 0.923 312 T HN -0.826 7.483 8.240 0.136 0.012 0.468 313 F N 3.755 123.769 119.950 0.107 0.000 2.557 313 F HA 0.495 5.118 4.527 0.012 -0.090 0.336 313 F C -2.194 173.501 175.800 -0.175 0.000 1.058 313 F CA -3.387 54.609 58.000 -0.007 0.000 0.988 313 F CB 2.303 41.315 39.000 0.020 0.000 1.275 313 F HN 0.112 8.136 8.300 -0.460 0.000 0.488 314 G N -2.630 105.987 108.800 -0.306 0.000 2.740 314 G HA2 0.501 4.250 3.960 -0.351 0.000 0.296 314 G HA3 0.501 4.573 3.960 -0.189 -0.226 0.296 314 G C -2.628 171.263 174.900 -1.682 0.000 1.439 314 G CA -0.334 44.371 45.100 -0.659 0.000 1.066 314 G HN -0.165 7.734 8.290 -0.652 0.000 0.527 315 V N -0.867 118.614 119.914 -0.723 0.000 3.049 315 V HA 0.740 4.373 4.120 -0.969 -0.094 0.309 315 V C -1.910 174.103 176.094 -0.135 0.000 1.148 315 V CA -3.593 58.362 62.300 -0.574 0.000 0.990 315 V CB 3.540 35.202 31.823 -0.268 0.000 1.039 315 V HN 0.171 8.232 8.190 -0.215 0.000 0.430 316 T N 5.461 120.053 114.554 0.063 0.000 2.884 316 T HA 0.077 4.618 4.350 0.041 -0.167 0.298 316 T C -0.536 174.037 174.700 -0.212 0.000 0.998 316 T CA 0.854 62.991 62.100 0.061 0.000 1.124 316 T CB 0.540 69.587 68.868 0.298 0.000 0.931 316 T HN -0.026 8.185 8.240 0.133 0.108 0.531 317 V N 7.699 127.246 119.914 -0.612 0.000 2.311 317 V HA 0.210 4.229 4.120 -0.387 -0.130 0.275 317 V C -0.739 175.106 176.094 -0.414 0.000 1.022 317 V CA -1.309 60.555 62.300 -0.726 0.000 0.830 317 V CB 0.445 31.243 31.823 -1.708 0.000 1.012 317 V HN 0.451 8.109 8.190 -0.830 0.033 0.452 318 M N 8.782 128.301 119.600 -0.134 0.000 2.982 318 M HA -0.163 4.487 4.480 0.041 -0.145 0.293 318 M C 0.883 177.209 176.300 0.043 0.000 1.611 318 M CA 0.070 55.369 55.300 -0.001 0.000 1.576 318 M CB -2.289 30.330 32.600 0.031 0.000 1.555 318 M HN 0.127 8.351 8.290 -0.110 0.000 0.485 319 K N 3.455 123.914 120.400 0.097 0.000 2.107 319 K HA -0.404 4.255 4.320 0.283 -0.169 0.211 319 K C 0.510 177.173 176.600 0.104 0.000 1.049 319 K CA 2.188 58.581 56.287 0.177 0.000 0.927 319 K CB -0.303 32.290 32.500 0.155 0.000 0.714 319 K HN 0.258 8.540 8.250 0.064 0.007 0.452 320 N N -4.135 114.616 118.700 0.084 0.000 2.702 320 N HA -0.254 4.526 4.740 0.066 0.000 0.255 320 N C -0.519 175.024 175.510 0.056 0.000 0.983 320 N CA 0.745 53.834 53.050 0.065 0.000 0.768 320 N CB -1.481 37.039 38.487 0.055 0.000 0.918 320 N HN -0.235 8.192 8.380 0.091 0.007 0.540 321 G N -7.002 101.831 108.800 0.055 0.000 2.130 321 G HA2 -0.234 3.747 3.960 0.035 0.000 0.216 321 G HA3 -0.234 3.747 3.960 0.035 0.000 0.216 321 G C -1.613 173.308 174.900 0.036 0.000 0.999 321 G CA -0.402 44.721 45.100 0.039 0.000 0.686 321 G HN -0.161 8.164 8.290 0.063 0.003 0.515 322 S N -0.618 115.112 115.700 0.050 0.000 2.653 322 S HA 0.157 4.633 4.470 0.010 0.000 0.268 322 S C -1.355 173.270 174.600 0.042 0.000 1.153 322 S CA -0.721 57.503 58.200 0.040 0.000 1.036 322 S CB 1.727 64.965 63.200 0.064 0.000 1.103 322 S HN -0.334 7.904 8.310 0.068 0.112 0.466 323 S N 2.479 118.135 115.700 -0.073 0.000 2.583 323 S HA 0.152 4.475 4.470 -0.245 0.000 0.239 323 S C -0.658 173.643 174.600 -0.498 0.000 0.966 323 S CA -0.462 57.572 58.200 -0.276 0.000 0.973 323 S CB 0.361 63.414 63.200 -0.245 0.000 0.794 323 S HN 0.146 8.412 8.310 -0.072 0.000 0.463 324 T N 3.398 117.794 114.554 -0.264 0.000 2.909 324 T HA -0.012 4.165 4.350 -0.289 0.000 0.286 324 T C -0.497 174.106 174.700 -0.161 0.000 1.002 324 T CA 0.533 62.499 62.100 -0.224 0.000 1.074 324 T CB 1.293 70.119 68.868 -0.069 0.000 0.984 324 T HN -0.506 7.586 8.240 -0.099 0.088 0.495 325 T N 5.573 120.049 114.554 -0.131 0.000 2.918 325 T HA 0.130 4.761 4.350 0.468 0.000 0.302 325 T C -1.650 173.190 174.700 0.232 0.000 1.045 325 T CA -1.391 60.796 62.100 0.146 0.000 1.114 325 T CB 0.044 68.932 68.868 0.033 0.000 0.965 325 T HN -0.134 8.003 8.240 -0.171 0.000 0.540 326 P HA 0.081 4.887 4.420 0.196 -0.268 0.275 326 P C -1.722 175.749 177.300 0.285 0.000 1.266 326 P CA -1.127 62.134 63.100 0.270 0.000 0.793 326 P CB 1.270 33.126 31.700 0.259 0.000 1.074 327 A N -1.153 121.770 122.820 0.170 0.000 2.303 327 A HA 0.286 4.718 4.320 0.187 0.000 0.317 327 A C -2.026 175.577 177.584 0.032 0.000 1.149 327 A CA -1.020 51.096 52.037 0.132 0.000 0.822 327 A CB 2.365 21.406 19.000 0.069 0.000 1.131 327 A HN 0.167 8.389 8.150 0.120 0.000 0.493 328 A N 1.417 124.238 122.820 0.002 0.000 2.427 328 A HA 0.953 5.379 4.320 -0.199 -0.225 0.298 328 A C -0.863 176.689 177.584 -0.054 0.000 1.036 328 A CA -0.923 51.003 52.037 -0.186 0.000 0.701 328 A CB 3.169 21.750 19.000 -0.697 0.000 1.250 328 A HN 0.149 8.360 8.150 0.102 0.000 0.412 329 T N -0.599 113.930 114.554 -0.042 0.000 2.916 329 T HA 0.402 4.756 4.350 0.007 0.000 0.292 329 T C -2.022 172.693 174.700 0.024 0.000 1.055 329 T CA -2.135 59.965 62.100 0.000 0.000 1.009 329 T CB 2.679 71.549 68.868 0.004 0.000 1.118 329 T HN -0.199 8.005 8.240 -0.060 0.000 0.497 330 c N 1.873 120.496 118.600 0.039 0.000 3.236 330 c HA 1.158 6.091 4.570 0.115 -0.294 0.312 330 c C -1.282 172.851 174.090 0.070 0.000 1.374 330 c CA -1.522 54.856 56.329 0.082 0.000 1.455 330 c CB 3.558 46.116 42.510 0.080 0.000 1.834 330 c HN 0.387 8.633 8.230 0.027 0.000 0.460 331 A N 1.510 124.387 122.820 0.095 0.000 2.604 331 A HA 0.295 4.648 4.320 0.054 0.000 0.295 331 A C -2.409 175.226 177.584 0.085 0.000 1.067 331 A CA -0.382 51.696 52.037 0.069 0.000 0.683 331 A CB 3.161 22.189 19.000 0.047 0.000 1.281 331 A HN 0.031 8.264 8.150 0.140 0.000 0.407 332 G N -0.465 108.374 108.800 0.065 0.000 2.355 332 G HA2 0.102 4.096 3.960 0.057 0.000 0.276 332 G HA3 0.102 4.119 3.960 0.094 0.000 0.276 332 G C -0.986 173.943 174.900 0.048 0.000 1.198 332 G CA 0.036 45.176 45.100 0.067 0.000 0.876 332 G HN 0.194 8.514 8.290 0.051 0.000 0.478 333 S N 0.000 115.727 115.700 0.046 0.000 2.498 333 S HA 0.000 4.482 4.470 0.020 0.000 0.327 333 S CA 0.000 58.214 58.200 0.023 0.000 1.107 333 S CB 0.000 63.207 63.200 0.012 0.000 0.593 333 S HN 0.000 8.346 8.310 0.060 0.000 0.517