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 1s5r_5_B DATA FIRST_RESID 295 DATA SEQUENCE SLQNNQPVEF NHAINYVNKI KNRFQGQPDI YKAFLEILHT YQKEQRNAKE DATA SEQUENCE AGGNYTPALT EQEVYAQVAR LFKNQEDLLS EFGQFLPDA 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 295 S HA 0.000 4.477 4.470 0.012 0.000 0.327 295 S C 0.000 174.611 174.600 0.019 0.000 1.055 295 S CA 0.000 58.209 58.200 0.014 0.000 1.107 295 S CB 0.000 63.208 63.200 0.013 0.000 0.593 296 L N 3.014 124.251 121.223 0.023 0.000 2.483 296 L HA 0.043 4.404 4.340 0.034 0.000 0.276 296 L C -0.232 176.656 176.870 0.029 0.000 1.213 296 L CA 0.610 55.469 54.840 0.031 0.000 0.843 296 L CB 0.203 42.285 42.059 0.038 0.000 1.107 296 L HN -0.355 7.887 8.230 0.021 0.000 0.487 297 Q N 2.011 121.831 119.800 0.033 0.000 2.274 297 Q HA 0.186 4.542 4.340 0.028 0.000 0.268 297 Q C -1.120 174.904 176.000 0.039 0.000 1.015 297 Q CA -0.153 55.668 55.803 0.030 0.000 0.775 297 Q CB 2.084 30.834 28.738 0.021 0.000 1.256 297 Q HN 0.113 8.406 8.270 0.038 0.000 0.442 298 N N 4.972 123.698 118.700 0.043 0.000 2.419 298 N HA 0.171 4.949 4.740 0.065 0.000 0.277 298 N C -0.873 174.660 175.510 0.039 0.000 1.006 298 N CA 0.045 53.128 53.050 0.055 0.000 0.923 298 N CB 1.100 39.630 38.487 0.072 0.000 1.140 298 N HN 0.206 8.608 8.380 0.037 0.000 0.488 299 N N 2.795 121.516 118.700 0.036 0.000 3.400 299 N HA -0.016 4.736 4.740 0.020 0.000 0.246 299 N C -0.660 174.862 175.510 0.021 0.000 1.034 299 N CA 1.199 54.263 53.050 0.022 0.000 1.158 299 N CB 1.004 39.499 38.487 0.014 0.000 1.349 299 N HN 0.413 8.819 8.380 0.043 0.000 0.865 300 Q N 0.485 120.297 119.800 0.019 0.000 2.499 300 Q HA 0.258 4.607 4.340 0.015 0.000 0.213 300 Q C -1.597 174.423 176.000 0.033 0.000 0.929 300 Q CA 0.952 56.765 55.803 0.017 0.000 0.904 300 Q CB 0.264 29.005 28.738 0.006 0.000 1.052 300 Q HN 0.304 8.584 8.270 0.017 0.000 0.589 301 P HA 0.056 4.523 4.420 0.080 0.000 0.249 301 P C -1.488 175.902 177.300 0.150 0.000 1.737 301 P CA 0.005 63.151 63.100 0.077 0.000 1.128 301 P CB -1.379 30.327 31.700 0.011 0.000 1.942 302 V N 2.874 122.864 119.914 0.128 0.000 2.575 302 V HA -0.232 4.013 4.120 0.208 0.000 0.242 302 V C 0.665 176.873 176.094 0.190 0.000 1.045 302 V CA 1.939 64.327 62.300 0.146 0.000 1.065 302 V CB 0.942 32.778 31.823 0.022 0.000 0.717 302 V HN -0.164 8.046 8.190 0.087 0.032 0.467 303 E N 0.107 120.388 120.200 0.135 0.000 2.160 303 E HA -0.411 4.015 4.350 0.125 0.000 0.195 303 E C 2.084 178.840 176.600 0.260 0.000 0.991 303 E CA 3.288 59.787 56.400 0.165 0.000 0.810 303 E CB -0.664 29.113 29.700 0.127 0.000 0.742 303 E HN 0.450 8.870 8.360 0.101 0.000 0.466 304 F N 0.048 120.076 119.950 0.130 0.000 1.988 304 F HA -0.396 4.202 4.527 0.119 0.000 0.296 304 F C 0.943 176.838 175.800 0.159 0.000 1.178 304 F CA 3.281 61.356 58.000 0.126 0.000 1.174 304 F CB -0.047 39.007 39.000 0.091 0.000 0.963 304 F HN -0.301 8.203 8.300 0.376 0.021 0.489 305 N N -1.743 117.127 118.700 0.283 0.000 2.132 305 N HA -0.475 4.258 4.740 -0.011 0.000 0.191 305 N C 2.486 178.057 175.510 0.100 0.000 1.015 305 N CA 3.124 56.252 53.050 0.131 0.000 0.864 305 N CB -0.601 38.009 38.487 0.206 0.000 1.006 305 N HN -0.031 8.675 8.380 0.543 0.000 0.430 306 H N 1.441 120.579 119.070 0.115 0.000 2.274 306 H HA -0.342 4.315 4.556 0.169 0.000 0.296 306 H C 1.883 177.386 175.328 0.291 0.000 1.061 306 H CA 3.892 60.056 56.048 0.194 0.000 1.226 306 H CB 0.220 30.093 29.762 0.185 0.000 1.370 306 H HN -0.303 8.201 8.280 0.397 0.014 0.507 307 A N -0.971 122.077 122.820 0.380 0.000 1.908 307 A HA -0.330 4.125 4.320 0.225 0.000 0.218 307 A C 2.388 180.071 177.584 0.165 0.000 1.181 307 A CA 3.147 55.324 52.037 0.233 0.000 0.627 307 A CB -0.695 18.391 19.000 0.143 0.000 0.818 307 A HN -0.237 8.144 8.150 0.385 0.000 0.445 308 I N -1.614 118.955 120.570 -0.001 0.000 2.076 308 I HA -0.568 3.560 4.170 -0.070 0.000 0.237 308 I C 1.911 178.022 176.117 -0.011 0.000 1.059 308 I CA 2.748 63.980 61.300 -0.113 0.000 1.317 308 I CB -1.733 35.987 38.000 -0.467 0.000 1.037 308 I HN 0.217 8.395 8.210 -0.054 0.000 0.398 309 N N -0.529 118.169 118.700 -0.003 0.000 2.137 309 N HA -0.407 4.329 4.740 -0.007 0.000 0.190 309 N C 1.902 177.462 175.510 0.083 0.000 1.017 309 N CA 2.864 55.931 53.050 0.028 0.000 0.859 309 N CB -0.185 38.316 38.487 0.024 0.000 1.002 309 N HN -0.458 7.900 8.380 -0.037 0.000 0.428 310 Y N 0.840 121.170 120.300 0.051 0.000 2.036 310 Y HA -0.431 4.161 4.550 0.071 0.000 0.273 310 Y C 1.758 177.675 175.900 0.027 0.000 1.135 310 Y CA 4.195 62.338 58.100 0.072 0.000 1.106 310 Y CB 0.090 38.628 38.460 0.131 0.000 0.976 310 Y HN -0.380 8.066 8.280 0.302 0.015 0.483 311 V N -2.123 117.863 119.914 0.121 0.000 2.546 311 V HA -0.659 3.443 4.120 -0.030 0.000 0.254 311 V C 2.011 178.088 176.094 -0.029 0.000 1.076 311 V CA 4.526 66.856 62.300 0.050 0.000 1.087 311 V CB -0.724 31.203 31.823 0.174 0.000 0.674 311 V HN -0.171 8.216 8.190 0.329 0.000 0.470 312 N N 0.376 119.054 118.700 -0.036 0.000 2.062 312 N HA -0.372 4.343 4.740 -0.042 0.000 0.191 312 N C 1.662 177.109 175.510 -0.105 0.000 1.042 312 N CA 3.771 56.788 53.050 -0.055 0.000 0.845 312 N CB 0.264 38.730 38.487 -0.036 0.000 1.024 312 N HN -0.225 8.028 8.380 -0.002 0.125 0.424 313 K N 0.049 120.372 120.400 -0.129 0.000 2.211 313 K HA -0.215 4.040 4.320 -0.108 0.000 0.203 313 K C 2.724 179.210 176.600 -0.189 0.000 1.050 313 K CA 2.602 58.804 56.287 -0.143 0.000 0.945 313 K CB -0.609 31.814 32.500 -0.128 0.000 0.732 313 K HN -0.336 7.846 8.250 -0.114 0.000 0.451 314 I N 0.383 120.773 120.570 -0.301 0.000 2.252 314 I HA -0.371 3.616 4.170 -0.305 0.000 0.245 314 I C 1.998 177.994 176.117 -0.202 0.000 1.102 314 I CA 2.794 63.895 61.300 -0.333 0.000 1.385 314 I CB -1.251 36.415 38.000 -0.557 0.000 1.064 314 I HN 0.041 8.018 8.210 -0.347 0.025 0.414 315 K N -0.351 119.879 120.400 -0.285 0.000 2.057 315 K HA -0.359 3.341 4.320 -1.033 0.000 0.206 315 K C 1.852 178.287 176.600 -0.275 0.000 1.050 315 K CA 2.904 58.866 56.287 -0.542 0.000 0.935 315 K CB -0.143 32.071 32.500 -0.476 0.000 0.715 315 K HN -0.301 7.825 8.250 -0.206 0.000 0.439 316 N N -1.190 117.410 118.700 -0.167 0.000 2.058 316 N HA -0.289 4.378 4.740 -0.121 0.000 0.191 316 N C 2.881 178.330 175.510 -0.101 0.000 1.037 316 N CA 3.300 56.279 53.050 -0.119 0.000 0.848 316 N CB 0.158 38.587 38.487 -0.097 0.000 1.021 316 N HN -0.383 7.900 8.380 -0.161 0.000 0.422 317 R N -1.829 118.626 120.500 -0.074 0.000 2.200 317 R HA -0.258 3.982 4.340 -0.166 0.000 0.234 317 R C 1.610 177.764 176.300 -0.243 0.000 1.127 317 R CA 1.928 57.952 56.100 -0.127 0.000 0.989 317 R CB -0.239 30.009 30.300 -0.087 0.000 0.869 317 R HN -0.240 7.990 8.270 -0.066 0.000 0.459 318 F N -3.677 116.151 119.950 -0.203 0.000 2.923 318 F HA 0.271 4.732 4.527 -0.110 0.000 0.314 318 F C 0.006 175.691 175.800 -0.192 0.000 1.196 318 F CA -1.405 56.496 58.000 -0.164 0.000 1.320 318 F CB -1.042 37.880 39.000 -0.130 0.000 0.953 318 F HN -0.741 7.492 8.300 0.135 0.148 0.505 319 Q N 1.437 121.191 119.800 -0.077 0.000 2.364 319 Q HA -0.154 4.154 4.340 -0.124 -0.043 0.209 319 Q C 0.523 176.489 176.000 -0.057 0.000 0.977 319 Q CA 1.925 57.674 55.803 -0.091 0.000 0.885 319 Q CB 0.223 28.905 28.738 -0.092 0.000 0.941 319 Q HN -0.598 7.469 8.270 -0.105 0.140 0.464 320 G N -2.133 106.636 108.800 -0.051 0.000 3.899 320 G HA2 0.130 4.076 3.960 -0.022 0.000 0.293 320 G HA3 0.130 4.060 3.960 -0.050 0.000 0.293 320 G C -1.143 173.762 174.900 0.008 0.000 1.054 320 G CA -0.317 44.764 45.100 -0.031 0.000 0.846 320 G HN 0.034 8.226 8.290 -0.077 0.052 0.525 321 Q N 1.068 120.908 119.800 0.067 0.000 3.147 321 Q HA 0.531 4.933 4.340 0.104 0.000 0.224 321 Q C -2.069 174.047 176.000 0.194 0.000 0.901 321 Q CA -2.174 53.719 55.803 0.149 0.000 0.729 321 Q CB 1.632 30.523 28.738 0.254 0.000 1.363 321 Q HN -0.546 7.607 8.270 0.061 0.154 0.467 322 P HA 0.117 4.666 4.420 0.216 0.000 0.230 322 P C -0.018 177.375 177.300 0.154 0.000 1.168 322 P CA 1.244 64.440 63.100 0.160 0.000 0.793 322 P CB 0.452 32.212 31.700 0.101 0.000 0.851 323 D N 0.101 120.574 120.400 0.122 0.000 2.084 323 D HA -0.205 4.473 4.640 0.063 0.000 0.196 323 D C 2.242 178.594 176.300 0.088 0.000 0.985 323 D CA 2.586 56.637 54.000 0.086 0.000 0.826 323 D CB -1.142 39.698 40.800 0.067 0.000 0.978 323 D HN 0.444 8.852 8.370 0.118 0.033 0.456 324 I N -0.357 120.293 120.570 0.134 0.000 2.226 324 I HA -0.426 3.761 4.170 0.030 0.000 0.245 324 I C 1.935 178.094 176.117 0.070 0.000 1.100 324 I CA 2.785 64.145 61.300 0.101 0.000 1.374 324 I CB -0.410 37.725 38.000 0.226 0.000 1.057 324 I HN -0.451 7.864 8.210 0.176 0.000 0.413 325 Y N -0.495 119.794 120.300 -0.018 0.000 2.165 325 Y HA -0.546 3.904 4.550 -0.167 0.000 0.286 325 Y C 1.326 177.239 175.900 0.021 0.000 1.155 325 Y CA 3.384 61.450 58.100 -0.057 0.000 1.164 325 Y CB -0.265 38.182 38.460 -0.022 0.000 0.978 325 Y HN -0.726 7.729 8.280 0.291 0.000 0.513 326 K N -0.791 119.617 120.400 0.013 0.000 2.057 326 K HA -0.481 3.746 4.320 -0.155 0.000 0.207 326 K C 2.092 178.636 176.600 -0.094 0.000 1.049 326 K CA 3.138 59.381 56.287 -0.073 0.000 0.931 326 K CB -0.204 32.294 32.500 -0.004 0.000 0.714 326 K HN -0.289 8.041 8.250 0.133 0.000 0.440 327 A N -0.498 122.289 122.820 -0.056 0.000 1.908 327 A HA -0.237 4.226 4.320 -0.079 -0.190 0.218 327 A C 2.037 179.556 177.584 -0.108 0.000 1.181 327 A CA 2.845 54.835 52.037 -0.078 0.000 0.627 327 A CB -0.822 18.133 19.000 -0.076 0.000 0.818 327 A HN -0.332 7.734 8.150 -0.021 0.071 0.445 328 F N -0.503 119.290 119.950 -0.261 0.000 2.075 328 F HA -0.386 3.964 4.527 -0.296 0.000 0.297 328 F C 1.334 176.984 175.800 -0.251 0.000 1.113 328 F CA 3.796 61.624 58.000 -0.286 0.000 1.218 328 F CB 0.335 39.163 39.000 -0.287 0.000 0.984 328 F HN -0.451 7.858 8.300 0.015 0.000 0.472 329 L N -3.125 117.998 121.223 -0.166 0.000 2.187 329 L HA -0.520 3.708 4.340 -0.186 0.000 0.213 329 L C 2.445 179.217 176.870 -0.163 0.000 1.100 329 L CA 3.043 57.761 54.840 -0.203 0.000 0.765 329 L CB -0.689 41.220 42.059 -0.250 0.000 0.904 329 L HN -0.198 7.938 8.230 -0.156 0.000 0.437 330 E N -0.292 119.816 120.200 -0.154 0.000 2.072 330 E HA -0.287 4.034 4.350 -0.047 0.000 0.190 330 E C 2.617 179.173 176.600 -0.073 0.000 0.982 330 E CA 3.066 59.415 56.400 -0.085 0.000 0.803 330 E CB 0.035 29.684 29.700 -0.084 0.000 0.755 330 E HN -0.312 7.812 8.360 -0.163 0.138 0.453 331 I N 0.247 120.700 120.570 -0.194 0.000 2.226 331 I HA -0.468 3.632 4.170 -0.117 0.000 0.245 331 I C 2.223 178.226 176.117 -0.189 0.000 1.100 331 I CA 4.054 65.226 61.300 -0.213 0.000 1.374 331 I CB -0.171 37.615 38.000 -0.358 0.000 1.057 331 I HN -0.248 7.728 8.210 -0.251 0.083 0.413 332 L N -2.204 118.831 121.223 -0.313 0.000 2.141 332 L HA -0.375 3.849 4.340 -0.194 0.000 0.209 332 L C 1.847 178.711 176.870 -0.010 0.000 1.094 332 L CA 3.288 58.004 54.840 -0.208 0.000 0.763 332 L CB -1.096 40.779 42.059 -0.308 0.000 0.908 332 L HN -0.266 7.689 8.230 -0.458 0.000 0.437 333 H N 0.226 119.240 119.070 -0.092 0.000 2.293 333 H HA -0.341 4.199 4.556 -0.027 0.000 0.300 333 H C 2.261 177.582 175.328 -0.012 0.000 1.082 333 H CA 4.530 60.552 56.048 -0.043 0.000 1.308 333 H CB 0.411 30.139 29.762 -0.058 0.000 1.375 333 H HN -0.184 8.017 8.280 0.031 0.098 0.495 334 T N 1.670 116.216 114.554 -0.014 0.000 2.759 334 T HA -0.433 3.834 4.350 -0.138 0.000 0.269 334 T C 1.466 176.137 174.700 -0.050 0.000 1.042 334 T CA 5.356 67.423 62.100 -0.055 0.000 1.140 334 T CB 0.019 68.900 68.868 0.021 0.000 0.864 334 T HN 0.057 8.357 8.240 0.100 0.000 0.455 335 Y N 2.334 122.568 120.300 -0.110 0.000 2.224 335 Y HA -0.432 4.084 4.550 -0.056 0.000 0.289 335 Y C 1.610 177.458 175.900 -0.086 0.000 1.146 335 Y CA 3.498 61.549 58.100 -0.081 0.000 1.182 335 Y CB -0.076 38.337 38.460 -0.079 0.000 0.983 335 Y HN -0.238 8.032 8.280 0.117 0.080 0.524 336 Q N -1.014 118.793 119.800 0.012 0.000 2.050 336 Q HA -0.402 3.939 4.340 0.002 0.000 0.202 336 Q C 2.139 178.046 176.000 -0.155 0.000 0.980 336 Q CA 3.029 58.797 55.803 -0.058 0.000 0.840 336 Q CB -0.415 28.286 28.738 -0.061 0.000 0.898 336 Q HN -0.131 8.049 8.270 0.033 0.110 0.424 337 K N -0.300 119.969 120.400 -0.219 0.000 2.032 337 K HA -0.408 3.802 4.320 -0.183 0.000 0.209 337 K C 2.235 178.740 176.600 -0.158 0.000 1.048 337 K CA 3.579 59.746 56.287 -0.200 0.000 0.927 337 K CB -0.186 32.179 32.500 -0.224 0.000 0.712 337 K HN -0.340 7.743 8.250 -0.278 0.000 0.441 338 E N -2.602 117.500 120.200 -0.162 0.000 2.077 338 E HA -0.330 3.988 4.350 -0.054 0.000 0.193 338 E C 2.555 179.055 176.600 -0.167 0.000 0.989 338 E CA 2.737 59.060 56.400 -0.129 0.000 0.800 338 E CB -0.624 28.984 29.700 -0.155 0.000 0.746 338 E HN -0.376 7.880 8.360 -0.174 0.000 0.452 339 Q N -0.263 119.389 119.800 -0.247 0.000 2.096 339 Q HA -0.315 3.901 4.340 -0.206 0.000 0.204 339 Q C 2.439 178.352 176.000 -0.145 0.000 0.982 339 Q CA 2.789 58.469 55.803 -0.205 0.000 0.850 339 Q CB -0.442 28.186 28.738 -0.182 0.000 0.901 339 Q HN -0.262 7.740 8.270 -0.295 0.091 0.422 340 R N -0.907 119.509 120.500 -0.140 0.000 2.070 340 R HA -0.439 3.838 4.340 -0.105 0.000 0.233 340 R C 2.614 178.805 176.300 -0.182 0.000 1.137 340 R CA 4.045 60.067 56.100 -0.130 0.000 0.945 340 R CB -0.249 29.984 30.300 -0.112 0.000 0.845 340 R HN -0.197 7.987 8.270 -0.144 0.000 0.430 341 N N -0.856 117.705 118.700 -0.232 0.000 2.192 341 N HA -0.297 4.247 4.740 -0.327 0.000 0.188 341 N C 2.092 177.237 175.510 -0.608 0.000 1.013 341 N CA 2.999 55.813 53.050 -0.394 0.000 0.863 341 N CB -0.734 37.514 38.487 -0.398 0.000 0.990 341 N HN -0.289 7.975 8.380 -0.193 0.000 0.430 342 A N 0.185 122.761 122.820 -0.406 0.000 1.897 342 A HA -0.166 3.918 4.320 -0.395 0.000 0.215 342 A C 1.381 178.869 177.584 -0.160 0.000 1.181 342 A CA 3.038 54.925 52.037 -0.249 0.000 0.620 342 A CB -0.481 18.512 19.000 -0.012 0.000 0.821 342 A HN -0.021 7.842 8.150 -0.265 0.128 0.443 343 K N -3.933 116.387 120.400 -0.134 0.000 2.432 343 K HA -0.222 4.061 4.320 -0.063 0.000 0.196 343 K C 1.708 178.249 176.600 -0.099 0.000 1.038 343 K CA 2.128 58.362 56.287 -0.089 0.000 0.986 343 K CB -0.024 32.436 32.500 -0.067 0.000 0.782 343 K HN -0.251 7.830 8.250 -0.144 0.082 0.485 344 E N -1.318 118.793 120.200 -0.150 0.000 2.127 344 E HA -0.107 4.185 4.350 -0.096 0.000 0.191 344 E C 1.419 177.938 176.600 -0.135 0.000 0.964 344 E CA 1.807 58.126 56.400 -0.135 0.000 0.832 344 E CB 0.038 29.645 29.700 -0.154 0.000 0.790 344 E HN -0.359 7.702 8.360 -0.203 0.176 0.465 345 A N -1.845 120.855 122.820 -0.200 0.000 2.019 345 A HA -0.147 4.102 4.320 -0.118 0.000 0.219 345 A C 0.910 178.461 177.584 -0.055 0.000 1.164 345 A CA 1.075 53.027 52.037 -0.141 0.000 0.644 345 A CB 0.046 18.933 19.000 -0.188 0.000 0.805 345 A HN -0.322 7.652 8.150 -0.294 0.000 0.449 346 G N -3.753 105.015 108.800 -0.052 0.000 2.182 346 G HA2 -0.317 3.628 3.960 -0.026 0.000 0.248 346 G HA3 -0.317 3.631 3.960 -0.020 0.000 0.248 346 G C -0.113 174.788 174.900 0.002 0.000 1.042 346 G CA -0.454 44.633 45.100 -0.023 0.000 0.775 346 G HN -0.506 7.703 8.290 -0.079 0.034 0.501 347 G N -0.142 108.671 108.800 0.021 0.000 2.655 347 G HA2 -0.290 3.701 3.960 0.052 0.000 0.680 347 G HA3 -0.290 3.687 3.960 0.029 0.000 0.680 347 G C -1.204 173.741 174.900 0.076 0.000 1.302 347 G CA -0.698 44.429 45.100 0.045 0.000 0.872 347 G HN -0.524 7.774 8.290 0.013 0.000 0.540 348 N N -2.884 115.853 118.700 0.062 0.000 2.778 348 N HA -0.457 4.301 4.740 0.030 0.000 0.249 348 N C -2.133 173.432 175.510 0.091 0.000 1.069 348 N CA 1.368 54.452 53.050 0.055 0.000 0.831 348 N CB -0.584 37.929 38.487 0.044 0.000 1.142 348 N HN 0.103 8.510 8.380 0.046 0.000 0.573 349 Y N -1.746 118.540 120.300 -0.024 0.000 2.328 349 Y HA 0.130 4.664 4.550 -0.027 0.000 0.336 349 Y C -1.213 174.667 175.900 -0.034 0.000 0.960 349 Y CA -0.959 57.123 58.100 -0.030 0.000 1.134 349 Y CB 1.595 40.033 38.460 -0.036 0.000 1.166 349 Y HN -0.567 7.748 8.280 0.174 0.069 0.464 350 T N 10.553 124.825 114.554 -0.471 0.000 2.853 350 T HA 0.316 4.585 4.350 -0.135 0.000 0.317 350 T C -2.219 172.222 174.700 -0.431 0.000 1.059 350 T CA -2.689 59.225 62.100 -0.310 0.000 0.954 350 T CB 0.310 69.050 68.868 -0.212 0.000 0.994 350 T HN 0.113 7.962 8.240 -0.652 0.000 0.479 351 P HA -0.214 4.228 4.420 0.036 0.000 0.271 351 P C -0.981 176.261 177.300 -0.097 0.000 1.238 351 P CA -0.231 62.833 63.100 -0.060 0.000 0.794 351 P CB 0.614 32.304 31.700 -0.016 0.000 0.959 352 A N -0.243 122.543 122.820 -0.057 0.000 1.844 352 A HA -0.101 4.185 4.320 -0.057 0.000 0.212 352 A C -0.289 177.291 177.584 -0.006 0.000 1.221 352 A CA 1.970 53.983 52.037 -0.040 0.000 0.607 352 A CB 0.495 19.481 19.000 -0.024 0.000 0.878 352 A HN -0.071 8.315 8.150 -0.029 -0.254 0.451 353 L N -0.618 120.612 121.223 0.011 0.000 2.278 353 L HA 0.082 4.476 4.340 0.090 0.000 0.287 353 L C -0.390 176.583 176.870 0.172 0.000 1.072 353 L CA -0.571 54.329 54.840 0.100 0.000 0.819 353 L CB -0.048 42.106 42.059 0.157 0.000 1.176 353 L HN -0.324 7.897 8.230 -0.015 0.000 0.435 354 T N -1.491 113.188 114.554 0.208 0.000 2.819 354 T HA 0.357 4.911 4.350 0.340 0.000 0.271 354 T C 0.709 175.610 174.700 0.336 0.000 0.986 354 T CA -2.234 60.034 62.100 0.281 0.000 0.989 354 T CB 2.730 71.677 68.868 0.132 0.000 1.396 354 T HN -0.206 8.123 8.240 0.148 0.000 0.597 355 E N 0.008 120.358 120.200 0.251 0.000 2.085 355 E HA -0.403 4.040 4.350 0.155 0.000 0.194 355 E C 2.186 178.892 176.600 0.177 0.000 0.994 355 E CA 3.244 59.752 56.400 0.179 0.000 0.801 355 E CB -1.022 28.753 29.700 0.126 0.000 0.743 355 E HN 0.579 9.070 8.360 0.219 0.000 0.453 356 Q N -1.419 118.460 119.800 0.132 0.000 2.079 356 Q HA -0.210 4.197 4.340 0.113 0.000 0.200 356 Q C 2.714 178.791 176.000 0.129 0.000 0.974 356 Q CA 2.306 58.177 55.803 0.112 0.000 0.840 356 Q CB -0.523 28.254 28.738 0.065 0.000 0.898 356 Q HN -0.405 7.929 8.270 0.117 0.006 0.430 357 E N 0.396 120.665 120.200 0.116 0.000 2.031 357 E HA -0.301 4.090 4.350 0.068 0.000 0.193 357 E C 2.206 178.849 176.600 0.071 0.000 0.994 357 E CA 2.757 59.211 56.400 0.089 0.000 0.800 357 E CB -0.553 29.203 29.700 0.092 0.000 0.752 357 E HN -0.714 7.647 8.360 0.124 0.073 0.447 358 V N 0.419 120.378 119.914 0.075 0.000 2.237 358 V HA -0.455 3.604 4.120 -0.101 0.000 0.245 358 V C 1.594 177.678 176.094 -0.017 0.000 1.046 358 V CA 4.882 67.158 62.300 -0.040 0.000 1.007 358 V CB -0.186 31.548 31.823 -0.148 0.000 0.638 358 V HN -0.077 8.188 8.190 0.125 0.000 0.445 359 Y N -0.261 120.063 120.300 0.040 0.000 2.241 359 Y HA -0.557 4.049 4.550 0.092 0.000 0.286 359 Y C 1.432 177.353 175.900 0.035 0.000 1.166 359 Y CA 3.699 61.859 58.100 0.100 0.000 1.203 359 Y CB -0.443 38.131 38.460 0.190 0.000 0.977 359 Y HN -0.377 8.089 8.280 0.310 0.000 0.529 360 A N -1.484 121.463 122.820 0.211 0.000 1.841 360 A HA -0.376 4.055 4.320 0.185 0.000 0.214 360 A C 2.179 179.776 177.584 0.021 0.000 1.195 360 A CA 3.120 55.233 52.037 0.127 0.000 0.611 360 A CB -0.846 18.207 19.000 0.089 0.000 0.835 360 A HN -0.145 8.007 8.150 0.196 0.116 0.443 361 Q N -1.718 118.061 119.800 -0.034 0.000 2.112 361 Q HA -0.346 3.950 4.340 -0.074 0.000 0.206 361 Q C 2.913 178.807 176.000 -0.176 0.000 0.987 361 Q CA 2.801 58.545 55.803 -0.098 0.000 0.858 361 Q CB -0.422 28.246 28.738 -0.116 0.000 0.905 361 Q HN -0.321 7.940 8.270 -0.015 0.000 0.420 362 V N -0.853 118.927 119.914 -0.224 0.000 2.427 362 V HA -0.363 3.501 4.120 -0.426 0.000 0.248 362 V C 1.696 177.639 176.094 -0.251 0.000 1.051 362 V CA 3.156 65.261 62.300 -0.325 0.000 1.048 362 V CB -1.247 30.353 31.823 -0.371 0.000 0.666 362 V HN 0.281 8.343 8.190 -0.198 0.009 0.456 363 A N -0.216 122.537 122.820 -0.111 0.000 1.933 363 A HA -0.360 3.988 4.320 0.047 0.000 0.218 363 A C 1.067 178.653 177.584 0.005 0.000 1.175 363 A CA 3.166 55.214 52.037 0.017 0.000 0.628 363 A CB -0.530 18.556 19.000 0.143 0.000 0.814 363 A HN -0.092 7.809 8.150 -0.088 0.196 0.444 364 R N -3.584 116.887 120.500 -0.048 0.000 2.210 364 R HA -0.152 4.187 4.340 -0.003 0.000 0.203 364 R C 1.318 177.551 176.300 -0.112 0.000 1.010 364 R CA 1.571 57.644 56.100 -0.045 0.000 1.008 364 R CB 0.235 30.513 30.300 -0.037 0.000 0.923 364 R HN -0.513 7.611 8.270 -0.064 0.107 0.469 365 L N -1.778 119.284 121.223 -0.267 0.000 2.056 365 L HA -0.200 3.958 4.340 -0.304 0.000 0.207 365 L C -0.035 176.566 176.870 -0.450 0.000 1.078 365 L CA 2.621 57.172 54.840 -0.482 0.000 0.749 365 L CB 0.616 42.159 42.059 -0.861 0.000 0.901 365 L HN -0.522 7.373 8.230 -0.275 0.170 0.433 366 F N -4.636 115.330 119.950 0.027 0.000 2.480 366 F HA 0.204 4.794 4.527 0.106 0.000 0.329 366 F C -0.628 175.206 175.800 0.056 0.000 1.091 366 F CA -1.026 57.013 58.000 0.066 0.000 0.972 366 F CB 1.496 40.535 39.000 0.065 0.000 1.150 366 F HN -0.588 7.535 8.300 -0.295 0.000 0.467 367 K N 0.254 120.804 120.400 0.250 0.000 2.506 367 K HA 0.147 4.548 4.320 0.134 0.000 0.237 367 K C 0.836 177.509 176.600 0.121 0.000 1.276 367 K CA 0.109 56.483 56.287 0.147 0.000 0.753 367 K CB 0.934 33.495 32.500 0.101 0.000 1.627 367 K HN 0.060 8.483 8.250 0.288 0.000 0.397 368 N N -1.525 117.231 118.700 0.093 0.000 2.512 368 N HA -0.141 4.629 4.740 0.051 0.000 0.183 368 N C -0.726 174.810 175.510 0.044 0.000 1.073 368 N CA 1.252 54.334 53.050 0.055 0.000 0.911 368 N CB 0.137 38.641 38.487 0.028 0.000 0.964 368 N HN 0.033 8.470 8.380 0.095 0.000 0.447 369 Q N -0.488 119.354 119.800 0.070 0.000 2.509 369 Q HA 0.163 4.494 4.340 -0.016 0.000 0.236 369 Q C -0.585 175.430 176.000 0.024 0.000 1.073 369 Q CA -0.351 55.461 55.803 0.015 0.000 0.867 369 Q CB -0.283 28.438 28.738 -0.027 0.000 1.181 369 Q HN -0.175 8.116 8.270 0.127 0.056 0.526 370 E N 2.708 122.926 120.200 0.030 0.000 2.474 370 E HA -0.170 4.241 4.350 0.101 0.000 0.194 370 E C 0.471 177.084 176.600 0.021 0.000 1.041 370 E CA 1.144 57.579 56.400 0.059 0.000 0.874 370 E CB 0.619 30.369 29.700 0.084 0.000 0.914 370 E HN 0.339 8.713 8.360 0.023 0.000 0.498 371 D N 2.473 122.853 120.400 -0.032 0.000 2.137 371 D HA -0.319 4.324 4.640 0.005 0.000 0.189 371 D C 1.937 178.220 176.300 -0.029 0.000 0.998 371 D CA 3.818 57.798 54.000 -0.034 0.000 0.839 371 D CB -0.761 39.996 40.800 -0.071 0.000 0.962 371 D HN 0.375 8.657 8.370 -0.046 0.061 0.446 372 L N -3.028 118.096 121.223 -0.166 0.000 2.127 372 L HA -0.186 4.134 4.340 -0.034 0.000 0.211 372 L C 2.396 179.321 176.870 0.092 0.000 1.089 372 L CA 2.301 57.049 54.840 -0.152 0.000 0.757 372 L CB -1.513 40.169 42.059 -0.628 0.000 0.899 372 L HN 0.077 8.141 8.230 -0.278 0.000 0.434 373 L N -0.765 120.499 121.223 0.069 0.000 1.989 373 L HA -0.430 3.994 4.340 0.141 0.000 0.211 373 L C 2.365 179.379 176.870 0.241 0.000 1.071 373 L CA 3.539 58.476 54.840 0.160 0.000 0.749 373 L CB -0.562 41.595 42.059 0.164 0.000 0.890 373 L HN -0.310 7.790 8.230 -0.030 0.112 0.431 374 S N -0.887 114.942 115.700 0.214 0.000 2.356 374 S HA -0.343 4.289 4.470 0.271 0.000 0.223 374 S C 1.982 176.740 174.600 0.263 0.000 1.032 374 S CA 3.177 61.514 58.200 0.229 0.000 1.005 374 S CB -0.253 63.039 63.200 0.153 0.000 0.867 374 S HN 0.012 8.415 8.310 0.156 0.000 0.449 375 E N 1.933 122.296 120.200 0.273 0.000 2.130 375 E HA -0.313 4.195 4.350 0.263 0.000 0.196 375 E C 2.133 179.050 176.600 0.528 0.000 0.998 375 E CA 2.536 59.150 56.400 0.358 0.000 0.806 375 E CB -0.316 29.617 29.700 0.388 0.000 0.738 375 E HN -0.490 8.002 8.360 0.220 0.000 0.459 376 F N -1.391 118.761 119.950 0.337 0.000 2.293 376 F HA -0.153 4.443 4.527 0.114 0.000 0.297 376 F C 1.778 177.794 175.800 0.360 0.000 1.089 376 F CA 1.855 59.990 58.000 0.224 0.000 1.377 376 F CB 0.427 39.460 39.000 0.055 0.000 1.051 376 F HN -0.298 8.210 8.300 0.536 0.114 0.511 377 G N -0.741 108.308 108.800 0.415 0.000 2.422 377 G HA2 -0.381 3.929 3.960 0.582 0.000 0.218 377 G HA3 -0.381 3.847 3.960 0.446 0.000 0.218 377 G C 0.586 175.594 174.900 0.181 0.000 1.146 377 G CA 1.415 46.760 45.100 0.408 0.000 0.769 377 G HN -0.316 8.136 8.290 0.449 0.108 0.547 378 Q N -1.287 118.604 119.800 0.152 0.000 2.234 378 Q HA -0.270 4.076 4.340 0.010 0.000 0.206 378 Q C 0.997 176.931 176.000 -0.109 0.000 0.980 378 Q CA 1.614 57.419 55.803 0.004 0.000 0.869 378 Q CB -0.068 28.638 28.738 -0.053 0.000 0.912 378 Q HN -0.497 7.893 8.270 0.220 0.013 0.436 379 F N -2.303 117.548 119.950 -0.165 0.000 2.033 379 F HA -0.188 4.247 4.527 -0.154 0.000 0.215 379 F C -0.319 175.346 175.800 -0.226 0.000 0.855 379 F CA 1.362 59.213 58.000 -0.248 0.000 1.163 379 F CB 0.514 39.223 39.000 -0.485 0.000 2.041 379 F HN -0.722 7.584 8.300 0.258 0.149 0.590 380 L N -5.080 116.134 121.223 -0.015 0.000 0.595 380 L HA -0.217 4.096 4.340 -0.045 0.000 0.356 380 L C -2.243 174.616 176.870 -0.019 0.000 1.004 380 L CA -0.811 54.005 54.840 -0.040 0.000 1.223 380 L CB -0.839 41.199 42.059 -0.036 0.000 0.049 380 L HN -0.179 8.062 8.230 0.018 0.000 0.097 381 P HA -0.019 4.394 4.420 -0.012 0.000 0.258 381 P C -1.112 176.179 177.300 -0.014 0.000 1.187 381 P CA 0.036 63.133 63.100 -0.005 0.000 0.767 381 P CB 0.153 31.860 31.700 0.011 0.000 0.770 382 D N 3.306 123.691 120.400 -0.026 0.000 2.455 382 D HA -0.152 4.473 4.640 -0.026 0.000 0.241 382 D C 0.023 176.313 176.300 -0.017 0.000 1.138 382 D CA 0.414 54.398 54.000 -0.026 0.000 0.877 382 D CB 1.005 41.785 40.800 -0.034 0.000 1.187 382 D HN -0.012 8.338 8.370 -0.033 0.000 0.451 383 A N 0.000 122.811 122.820 -0.015 0.000 2.254 383 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 383 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 383 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 383 A HN 0.000 8.140 8.150 -0.017 0.000 0.486