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 2rp4_1_C DATA FIRST_RESID 315 DATA SEQUENCE DDSAAEWNVS RTPDGDYRLA ITCPNKEWLL QSIEGMIKEA AAEVLRNPNQ DATA SEQUENCE ENLRRHANKL LSLKKRAYEL P 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 315 D HA 0.000 4.655 4.640 0.024 0.000 0.000 315 D C 0.000 176.317 176.300 0.028 0.000 0.000 315 D CA 0.000 54.014 54.000 0.023 0.000 0.000 315 D CB 0.000 40.813 40.800 0.022 0.000 0.000 316 D N 0.054 120.468 120.400 0.024 0.000 2.310 316 D HA -0.115 4.546 4.640 0.034 0.000 0.212 316 D C 0.807 177.123 176.300 0.026 0.000 0.965 316 D CA 1.649 55.666 54.000 0.027 0.000 0.879 316 D CB -0.573 40.240 40.800 0.022 0.000 0.921 316 D HN 0.237 8.619 8.370 0.020 0.000 0.510 317 S N 0.731 116.442 115.700 0.019 0.000 2.359 317 S HA -0.179 4.295 4.470 0.006 0.000 0.224 317 S C 0.495 175.101 174.600 0.010 0.000 1.035 317 S CA 1.594 59.800 58.200 0.009 0.000 1.018 317 S CB -0.084 63.118 63.200 0.003 0.000 0.876 317 S HN -0.342 7.923 8.310 0.017 0.055 0.448 318 A N -0.848 121.987 122.820 0.025 0.000 1.887 318 A HA 0.127 4.453 4.320 0.009 0.000 0.212 318 A C 0.621 178.258 177.584 0.090 0.000 1.198 318 A CA 0.828 52.891 52.037 0.042 0.000 0.628 318 A CB 0.463 19.496 19.000 0.056 0.000 0.847 318 A HN -0.529 7.638 8.150 0.028 0.000 0.449 319 A N -3.307 119.562 122.820 0.083 0.000 1.344 319 A HA -0.426 3.936 4.320 0.069 0.000 0.222 319 A C -0.366 177.290 177.584 0.120 0.000 0.391 319 A CA 2.286 54.379 52.037 0.092 0.000 1.096 319 A CB -1.466 17.592 19.000 0.096 0.000 1.468 319 A HN -0.003 8.184 8.150 0.063 0.000 0.722 320 E N -2.050 118.268 120.200 0.197 0.000 2.604 320 E HA 0.187 4.611 4.350 0.124 0.000 0.201 320 E C -1.249 175.556 176.600 0.341 0.000 0.728 320 E CA -1.838 54.687 56.400 0.209 0.000 1.030 320 E CB 1.568 31.377 29.700 0.181 0.000 1.759 320 E HN 0.012 8.450 8.360 0.241 0.066 0.377 321 W N -4.305 117.005 121.300 0.017 0.000 4.918 321 W HA -0.281 4.522 4.660 0.012 -0.135 0.433 321 W C -1.228 175.298 176.519 0.011 0.000 1.739 321 W CA 0.670 58.022 57.345 0.012 0.000 0.835 321 W CB -2.222 27.241 29.460 0.006 0.000 2.928 321 W HN 0.207 8.371 8.180 -0.027 0.000 1.090 322 N N -0.347 118.416 118.700 0.104 0.000 2.238 322 N HA 0.339 5.145 4.740 0.110 0.000 0.302 322 N C -2.382 173.157 175.510 0.049 0.000 1.072 322 N CA -0.944 52.155 53.050 0.083 0.000 0.792 322 N CB 4.324 42.847 38.487 0.061 0.000 1.425 322 N HN 0.380 8.651 8.380 0.009 0.114 0.478 323 V N 4.097 124.049 119.914 0.062 0.000 2.623 323 V HA 1.034 5.478 4.120 0.053 -0.292 0.304 323 V C -1.766 174.377 176.094 0.081 0.000 1.054 323 V CA -1.924 60.412 62.300 0.060 0.000 0.882 323 V CB 2.740 34.591 31.823 0.047 0.000 1.002 323 V HN 0.255 8.488 8.190 0.072 0.000 0.424 324 S N 7.409 123.176 115.700 0.111 0.000 2.757 324 S HA 0.355 4.913 4.470 0.147 0.000 0.285 324 S C -2.000 172.710 174.600 0.184 0.000 1.196 324 S CA -1.045 57.235 58.200 0.133 0.000 0.856 324 S CB 3.062 66.307 63.200 0.076 0.000 1.212 324 S HN 0.840 9.216 8.310 0.110 0.000 0.516 325 R N 0.934 121.497 120.500 0.105 0.000 2.202 325 R HA 0.402 4.877 4.340 -0.139 -0.218 0.334 325 R C -0.303 175.957 176.300 -0.067 0.000 1.036 325 R CA -0.602 55.466 56.100 -0.053 0.000 0.878 325 R CB 0.739 30.968 30.300 -0.118 0.000 1.067 325 R HN 0.269 8.592 8.270 0.088 0.000 0.457 326 T N 5.715 120.217 114.554 -0.087 0.000 2.829 326 T HA 0.441 4.769 4.350 -0.036 0.000 0.282 326 T C -0.849 173.803 174.700 -0.080 0.000 0.990 326 T CA -3.542 58.525 62.100 -0.055 0.000 1.028 326 T CB 1.210 70.064 68.868 -0.023 0.000 0.951 326 T HN -0.069 8.035 8.240 -0.128 0.059 0.460 327 P HA 0.075 4.454 4.420 -0.068 0.000 0.226 327 P C -0.214 177.059 177.300 -0.045 0.000 1.153 327 P CA 1.481 64.549 63.100 -0.053 0.000 0.777 327 P CB 0.164 31.843 31.700 -0.035 0.000 0.794 328 D N -4.067 116.311 120.400 -0.036 0.000 2.379 328 D HA 0.102 4.728 4.640 -0.023 0.000 0.208 328 D C 0.471 176.758 176.300 -0.021 0.000 1.065 328 D CA -0.005 53.980 54.000 -0.024 0.000 0.848 328 D CB 0.668 41.460 40.800 -0.014 0.000 0.949 328 D HN -0.189 8.106 8.370 -0.034 0.055 0.509 329 G N -3.001 105.780 108.800 -0.032 0.000 4.162 329 G HA2 0.098 4.053 3.960 -0.007 0.000 0.252 329 G HA3 0.098 4.060 3.960 0.005 0.000 0.252 329 G C -0.278 174.595 174.900 -0.045 0.000 1.064 329 G CA 0.023 45.113 45.100 -0.017 0.000 0.850 329 G HN -0.836 7.306 8.290 -0.047 0.120 0.454 330 D N -1.637 118.685 120.400 -0.130 0.000 3.884 330 D HA -0.372 4.082 4.640 -0.351 -0.025 0.205 330 D C -1.972 174.014 176.300 -0.525 0.000 1.191 330 D CA 3.706 57.510 54.000 -0.327 0.000 2.350 330 D CB -0.501 40.145 40.800 -0.256 0.000 1.204 330 D HN 0.542 8.766 8.370 -0.114 0.077 0.432 331 Y N -2.154 118.148 120.300 0.003 0.000 2.406 331 Y HA 0.527 5.276 4.550 0.003 -0.197 0.340 331 Y C -0.450 175.453 175.900 0.005 0.000 0.975 331 Y CA -0.703 57.399 58.100 0.003 0.000 1.056 331 Y CB 2.576 41.038 38.460 0.002 0.000 1.210 331 Y HN -0.134 8.098 8.280 0.028 0.064 0.448 332 R N 2.936 123.529 120.500 0.155 0.000 2.494 332 R HA 0.397 4.779 4.340 0.070 0.000 0.305 332 R C -2.375 173.962 176.300 0.062 0.000 0.959 332 R CA -2.053 54.094 56.100 0.079 0.000 0.864 332 R CB 3.177 33.503 30.300 0.042 0.000 1.159 332 R HN 1.105 9.356 8.270 0.177 0.126 0.446 333 L N 5.434 126.672 121.223 0.026 0.000 2.319 333 L HA 0.693 5.187 4.340 -0.003 -0.156 0.281 333 L C -1.781 175.049 176.870 -0.067 0.000 1.005 333 L CA -0.799 54.032 54.840 -0.016 0.000 0.828 333 L CB 2.825 44.870 42.059 -0.023 0.000 1.227 333 L HN 0.446 8.691 8.230 0.025 0.000 0.415 334 A N 8.847 131.613 122.820 -0.091 0.000 2.311 334 A HA 0.650 4.888 4.320 -0.137 0.000 0.306 334 A C -2.295 175.122 177.584 -0.278 0.000 1.189 334 A CA -1.159 50.797 52.037 -0.136 0.000 0.791 334 A CB 2.030 20.989 19.000 -0.068 0.000 1.172 334 A HN 1.181 9.180 8.150 -0.063 0.113 0.481 335 I N -1.586 118.724 120.570 -0.434 0.000 3.264 335 I HA 0.584 4.189 4.170 -1.077 -0.082 0.315 335 I C -2.283 173.495 176.117 -0.565 0.000 1.154 335 I CA -2.044 58.708 61.300 -0.913 0.000 0.962 335 I CB 3.323 40.436 38.000 -1.479 0.000 1.265 335 I HN 0.054 8.071 8.210 -0.323 0.000 0.463 336 T N -2.467 111.763 114.554 -0.540 0.000 2.900 336 T HA 0.229 4.549 4.350 -0.050 0.000 0.303 336 T C -2.295 172.572 174.700 0.279 0.000 1.142 336 T CA -1.236 60.859 62.100 -0.008 0.000 1.007 336 T CB 1.828 70.783 68.868 0.144 0.000 1.156 336 T HN 0.014 7.562 8.240 -1.154 0.000 0.490 337 C N 1.691 121.144 119.300 0.254 0.000 2.752 337 C HA 0.192 5.009 4.460 0.594 0.000 0.360 337 C C -1.633 173.480 174.990 0.205 0.000 1.081 337 C CA -2.706 56.555 59.018 0.405 0.000 1.272 337 C CB 2.160 30.180 27.740 0.467 0.000 1.754 337 C HN 0.198 8.517 8.230 0.147 0.000 0.483 338 P HA -0.016 4.396 4.420 -0.013 0.000 0.255 338 P C -1.872 175.275 177.300 -0.255 0.000 1.301 338 P CA 0.474 63.543 63.100 -0.053 0.000 0.817 338 P CB 0.299 31.974 31.700 -0.042 0.000 1.259 339 N N -0.170 118.327 118.700 -0.338 0.000 2.225 339 N HA 0.037 4.540 4.740 -0.395 0.000 0.298 339 N C 0.216 175.599 175.510 -0.212 0.000 1.076 339 N CA -0.782 51.976 53.050 -0.486 0.000 0.792 339 N CB 2.426 40.185 38.487 -1.213 0.000 1.498 339 N HN -0.424 7.762 8.380 -0.134 0.113 0.474 340 K N 4.408 124.706 120.400 -0.170 0.000 2.148 340 K HA -0.243 4.037 4.320 -0.067 0.000 0.204 340 K C 1.450 178.010 176.600 -0.066 0.000 1.050 340 K CA 2.968 59.199 56.287 -0.092 0.000 0.942 340 K CB 0.155 32.606 32.500 -0.081 0.000 0.724 340 K HN 0.587 8.715 8.250 -0.202 0.000 0.446 341 E N -0.713 119.443 120.200 -0.073 0.000 2.107 341 E HA -0.223 4.119 4.350 -0.013 0.000 0.191 341 E C 2.147 178.855 176.600 0.181 0.000 0.982 341 E CA 3.873 60.285 56.400 0.020 0.000 0.809 341 E CB -0.240 29.480 29.700 0.033 0.000 0.756 341 E HN 0.092 8.708 8.360 -0.156 -0.350 0.459 342 W N -1.342 119.953 121.300 -0.009 0.000 2.358 342 W HA -0.233 4.438 4.660 0.018 0.000 0.303 342 W C 2.359 178.874 176.519 -0.006 0.000 1.208 342 W CA 1.960 59.313 57.345 0.014 0.000 1.274 342 W CB -0.608 28.884 29.460 0.052 0.000 1.138 342 W HN -0.643 7.583 8.180 0.078 0.000 0.515 343 L N -1.601 119.745 121.223 0.204 0.000 2.056 343 L HA -0.252 4.131 4.340 0.073 0.000 0.207 343 L C 2.147 179.017 176.870 -0.000 0.000 1.078 343 L CA 3.133 58.015 54.840 0.070 0.000 0.749 343 L CB -0.963 41.108 42.059 0.021 0.000 0.901 343 L HN -0.603 7.740 8.230 0.189 0.000 0.433 344 L N -0.958 120.241 121.223 -0.040 0.000 2.093 344 L HA -0.420 3.819 4.340 -0.169 0.000 0.208 344 L C 2.299 179.135 176.870 -0.057 0.000 1.085 344 L CA 3.418 58.181 54.840 -0.128 0.000 0.755 344 L CB -0.348 41.565 42.059 -0.243 0.000 0.904 344 L HN -0.605 7.612 8.230 -0.021 0.000 0.435 345 Q N -1.468 118.339 119.800 0.012 0.000 2.119 345 Q HA -0.265 4.083 4.340 0.014 0.000 0.201 345 Q C 2.917 178.927 176.000 0.018 0.000 0.972 345 Q CA 2.185 58.005 55.803 0.029 0.000 0.847 345 Q CB -0.996 27.786 28.738 0.073 0.000 0.903 345 Q HN 0.413 8.610 8.270 0.052 0.104 0.433 346 S N 1.964 117.678 115.700 0.024 0.000 2.356 346 S HA -0.300 4.175 4.470 0.008 0.000 0.223 346 S C 2.138 176.730 174.600 -0.015 0.000 1.032 346 S CA 4.328 62.531 58.200 0.005 0.000 1.005 346 S CB -0.282 62.918 63.200 -0.000 0.000 0.867 346 S HN -0.037 8.216 8.310 0.047 0.085 0.449 347 I N 1.295 121.849 120.570 -0.027 0.000 2.226 347 I HA -0.514 3.634 4.170 -0.037 0.000 0.245 347 I C 1.562 177.667 176.117 -0.019 0.000 1.100 347 I CA 4.468 65.748 61.300 -0.034 0.000 1.374 347 I CB -0.263 37.710 38.000 -0.046 0.000 1.057 347 I HN -0.113 8.080 8.210 -0.028 0.000 0.413 348 E N -0.886 119.306 120.200 -0.013 0.000 2.153 348 E HA -0.319 4.035 4.350 0.007 0.000 0.194 348 E C 2.909 179.513 176.600 0.008 0.000 0.988 348 E CA 3.406 59.808 56.400 0.002 0.000 0.811 348 E CB -0.546 29.158 29.700 0.007 0.000 0.746 348 E HN -0.327 8.020 8.360 -0.022 0.000 0.466 349 G N -1.240 107.563 108.800 0.005 0.000 2.404 349 G HA2 -0.274 3.692 3.960 0.011 0.000 0.215 349 G HA3 -0.274 3.690 3.960 0.007 0.000 0.215 349 G C 1.371 176.279 174.900 0.012 0.000 1.174 349 G CA 2.104 47.209 45.100 0.009 0.000 0.780 349 G HN 0.003 8.183 8.290 0.002 0.111 0.537 350 M N 1.199 120.805 119.600 0.010 0.000 2.132 350 M HA -0.304 4.195 4.480 0.031 0.000 0.263 350 M C 2.003 178.324 176.300 0.034 0.000 1.065 350 M CA 3.426 58.741 55.300 0.024 0.000 1.122 350 M CB -0.245 32.366 32.600 0.018 0.000 1.365 350 M HN -0.635 7.656 8.290 0.001 0.000 0.411 351 I N 1.316 121.894 120.570 0.013 0.000 2.286 351 I HA -0.427 3.756 4.170 0.021 0.000 0.248 351 I C 1.077 177.212 176.117 0.030 0.000 1.115 351 I CA 2.587 63.897 61.300 0.016 0.000 1.392 351 I CB -0.195 37.806 38.000 0.002 0.000 1.065 351 I HN 0.086 8.297 8.210 0.001 0.000 0.418 352 K N -0.270 120.145 120.400 0.025 0.000 2.032 352 K HA -0.398 3.937 4.320 0.024 0.000 0.209 352 K C 2.549 179.165 176.600 0.027 0.000 1.048 352 K CA 3.884 60.185 56.287 0.024 0.000 0.927 352 K CB -0.457 32.055 32.500 0.019 0.000 0.712 352 K HN -0.406 7.846 8.250 0.020 0.010 0.441 353 E N -1.378 118.840 120.200 0.030 0.000 2.072 353 E HA -0.282 4.081 4.350 0.021 0.000 0.191 353 E C 2.370 178.994 176.600 0.040 0.000 0.985 353 E CA 2.759 59.176 56.400 0.029 0.000 0.801 353 E CB -0.078 29.637 29.700 0.026 0.000 0.750 353 E HN -0.647 7.730 8.360 0.029 0.000 0.452 354 A N -0.716 122.145 122.820 0.068 0.000 1.902 354 A HA -0.242 4.133 4.320 0.091 0.000 0.217 354 A C 2.089 179.718 177.584 0.075 0.000 1.181 354 A CA 2.893 54.993 52.037 0.106 0.000 0.623 354 A CB -0.843 18.279 19.000 0.202 0.000 0.818 354 A HN 0.383 8.407 8.150 0.069 0.167 0.443 355 A N -2.324 120.529 122.820 0.055 0.000 1.933 355 A HA -0.320 4.027 4.320 0.044 0.000 0.218 355 A C 1.792 179.394 177.584 0.030 0.000 1.175 355 A CA 2.924 54.985 52.037 0.040 0.000 0.628 355 A CB -0.773 18.246 19.000 0.031 0.000 0.814 355 A HN 0.567 8.628 8.150 0.051 0.120 0.444 356 A N -2.229 120.607 122.820 0.025 0.000 1.933 356 A HA -0.306 4.023 4.320 0.015 0.000 0.218 356 A C 2.361 179.954 177.584 0.014 0.000 1.175 356 A CA 3.005 55.052 52.037 0.017 0.000 0.628 356 A CB -0.966 18.042 19.000 0.013 0.000 0.814 356 A HN -0.436 7.634 8.150 0.028 0.096 0.444 357 E N -1.502 118.708 120.200 0.017 0.000 2.106 357 E HA -0.260 4.091 4.350 0.002 0.000 0.192 357 E C 2.594 179.201 176.600 0.012 0.000 0.984 357 E CA 2.953 59.358 56.400 0.008 0.000 0.806 357 E CB -0.125 29.576 29.700 0.001 0.000 0.750 357 E HN -0.645 7.614 8.360 0.024 0.116 0.458 358 V N 0.386 120.314 119.914 0.023 0.000 2.427 358 V HA -0.362 3.771 4.120 0.021 0.000 0.248 358 V C 2.232 178.336 176.094 0.017 0.000 1.051 358 V CA 3.927 66.241 62.300 0.024 0.000 1.048 358 V CB -0.576 31.267 31.823 0.033 0.000 0.666 358 V HN -0.059 8.062 8.190 0.031 0.089 0.456 359 L N -1.573 119.660 121.223 0.015 0.000 2.093 359 L HA -0.277 4.070 4.340 0.012 0.000 0.208 359 L C 2.270 179.145 176.870 0.008 0.000 1.085 359 L CA 3.032 57.879 54.840 0.012 0.000 0.755 359 L CB -0.792 41.274 42.059 0.011 0.000 0.904 359 L HN -0.136 8.011 8.230 0.018 0.094 0.435 360 R N -3.446 117.059 120.500 0.007 0.000 2.153 360 R HA -0.119 4.223 4.340 0.004 0.000 0.218 360 R C 0.410 176.712 176.300 0.003 0.000 1.072 360 R CA 1.280 57.383 56.100 0.004 0.000 0.990 360 R CB 0.721 31.022 30.300 0.002 0.000 0.889 360 R HN -0.587 7.577 8.270 0.008 0.111 0.452 361 N N -1.961 116.742 118.700 0.005 0.000 2.791 361 N HA 0.514 5.257 4.740 0.003 0.000 0.265 361 N C -1.732 173.783 175.510 0.008 0.000 1.580 361 N CA -2.310 50.743 53.050 0.004 0.000 0.809 361 N CB 1.042 39.530 38.487 0.001 0.000 1.178 361 N HN -0.250 7.995 8.380 0.007 0.139 0.499 362 P HA -0.034 4.483 4.420 0.012 -0.090 0.220 362 P C -0.770 176.536 177.300 0.010 0.000 1.148 362 P CA 1.540 64.646 63.100 0.010 0.000 0.803 362 P CB 0.344 32.049 31.700 0.008 0.000 0.782 363 N N -6.210 112.495 118.700 0.008 0.000 2.461 363 N HA -0.171 4.573 4.740 0.008 0.000 0.188 363 N C -0.387 175.128 175.510 0.008 0.000 1.134 363 N CA -0.105 52.950 53.050 0.007 0.000 0.878 363 N CB -0.675 37.815 38.487 0.005 0.000 0.972 363 N HN 0.252 8.604 8.380 0.007 0.032 0.456 364 Q N 1.444 121.249 119.800 0.009 0.000 2.452 364 Q HA 0.051 4.396 4.340 0.007 0.000 0.230 364 Q C -0.351 175.659 176.000 0.016 0.000 1.180 364 Q CA -0.966 54.843 55.803 0.010 0.000 0.914 364 Q CB -0.622 28.120 28.738 0.006 0.000 1.408 364 Q HN -0.272 7.804 8.270 0.009 0.200 0.520 365 E N 8.762 128.972 120.200 0.016 0.000 2.058 365 E HA -0.483 3.879 4.350 0.021 0.000 0.194 365 E C 1.087 177.705 176.600 0.030 0.000 0.997 365 E CA 4.516 60.929 56.400 0.021 0.000 0.801 365 E CB -0.005 29.705 29.700 0.016 0.000 0.746 365 E HN -0.252 8.115 8.360 0.012 0.000 0.450 366 N N -1.393 117.324 118.700 0.028 0.000 2.205 366 N HA -0.291 4.477 4.740 0.047 0.000 0.186 366 N C 2.078 177.626 175.510 0.064 0.000 1.015 366 N CA 3.002 56.076 53.050 0.040 0.000 0.862 366 N CB -0.677 37.824 38.487 0.023 0.000 0.986 366 N HN 0.343 8.735 8.380 0.019 0.000 0.429 367 L N -0.460 120.790 121.223 0.045 0.000 2.072 367 L HA -0.310 4.065 4.340 0.057 0.000 0.205 367 L C 2.001 178.933 176.870 0.103 0.000 1.079 367 L CA 2.895 57.771 54.840 0.061 0.000 0.752 367 L CB -0.240 41.834 42.059 0.024 0.000 0.906 367 L HN -0.832 7.291 8.230 0.027 0.123 0.436 368 R N -0.960 119.580 120.500 0.065 0.000 2.081 368 R HA -0.362 4.011 4.340 0.054 0.000 0.235 368 R C 2.638 178.972 176.300 0.058 0.000 1.131 368 R CA 3.944 60.077 56.100 0.054 0.000 0.960 368 R CB -0.276 30.045 30.300 0.034 0.000 0.856 368 R HN -0.194 8.025 8.270 0.048 0.079 0.436 369 R N -2.225 118.312 120.500 0.063 0.000 2.092 369 R HA -0.262 4.098 4.340 0.033 0.000 0.231 369 R C 2.362 178.703 176.300 0.068 0.000 1.119 369 R CA 2.752 58.885 56.100 0.054 0.000 0.970 369 R CB -0.616 29.715 30.300 0.051 0.000 0.864 369 R HN 0.560 8.756 8.270 0.061 0.111 0.440 370 H N 1.129 120.204 119.070 0.009 0.000 2.353 370 H HA -0.252 4.310 4.556 0.009 0.000 0.300 370 H C 1.717 177.050 175.328 0.009 0.000 1.090 370 H CA 3.639 59.693 56.048 0.010 0.000 1.327 370 H CB 0.065 29.834 29.762 0.011 0.000 1.383 370 H HN 0.044 8.253 8.280 0.197 0.190 0.508 371 A N -2.001 120.852 122.820 0.055 0.000 1.933 371 A HA -0.393 3.906 4.320 -0.035 0.000 0.218 371 A C 1.951 179.509 177.584 -0.044 0.000 1.175 371 A CA 3.061 55.097 52.037 -0.001 0.000 0.628 371 A CB -0.880 18.152 19.000 0.053 0.000 0.814 371 A HN 0.488 8.554 8.150 0.157 0.178 0.444 372 N N -2.018 116.670 118.700 -0.021 0.000 2.166 372 N HA -0.290 4.443 4.740 -0.012 0.000 0.186 372 N C 2.120 177.602 175.510 -0.046 0.000 1.019 372 N CA 3.324 56.361 53.050 -0.020 0.000 0.856 372 N CB 0.004 38.489 38.487 -0.003 0.000 0.993 372 N HN 0.012 8.207 8.380 0.007 0.189 0.426 373 K N 0.340 120.690 120.400 -0.083 0.000 2.097 373 K HA -0.272 4.011 4.320 -0.061 0.000 0.206 373 K C 2.523 179.051 176.600 -0.121 0.000 1.049 373 K CA 3.238 59.463 56.287 -0.103 0.000 0.933 373 K CB -0.123 32.291 32.500 -0.142 0.000 0.717 373 K HN -0.151 7.834 8.250 -0.085 0.214 0.442 374 L N -0.780 120.344 121.223 -0.165 0.000 2.109 374 L HA -0.321 3.944 4.340 -0.124 0.000 0.207 374 L C 1.873 178.711 176.870 -0.053 0.000 1.086 374 L CA 3.212 57.977 54.840 -0.125 0.000 0.760 374 L CB -0.105 41.871 42.059 -0.138 0.000 0.910 374 L HN -0.434 7.560 8.230 -0.208 0.111 0.437 375 L N -0.911 120.291 121.223 -0.036 0.000 2.046 375 L HA -0.507 3.842 4.340 0.016 0.000 0.208 375 L C 2.450 179.326 176.870 0.010 0.000 1.077 375 L CA 3.769 58.609 54.840 -0.000 0.000 0.747 375 L CB -0.744 41.316 42.059 0.002 0.000 0.896 375 L HN 0.135 8.251 8.230 -0.051 0.084 0.432 376 S N -0.358 115.338 115.700 -0.007 0.000 2.368 376 S HA -0.267 4.210 4.470 0.011 0.000 0.224 376 S C 2.259 176.861 174.600 0.004 0.000 1.029 376 S CA 3.973 62.173 58.200 -0.000 0.000 0.988 376 S CB 0.025 63.219 63.200 -0.011 0.000 0.838 376 S HN 0.042 8.234 8.310 -0.023 0.104 0.462 377 L N 2.080 123.293 121.223 -0.016 0.000 2.046 377 L HA -0.332 3.998 4.340 -0.017 0.000 0.208 377 L C 1.040 177.909 176.870 -0.002 0.000 1.077 377 L CA 3.357 58.185 54.840 -0.020 0.000 0.747 377 L CB -0.054 41.977 42.059 -0.046 0.000 0.896 377 L HN 0.107 8.140 8.230 -0.033 0.177 0.432 378 K N -1.532 118.875 120.400 0.010 0.000 2.057 378 K HA -0.474 3.832 4.320 -0.022 0.000 0.207 378 K C 2.130 178.807 176.600 0.129 0.000 1.049 378 K CA 3.816 60.124 56.287 0.035 0.000 0.931 378 K CB -0.214 32.324 32.500 0.064 0.000 0.714 378 K HN 0.282 8.424 8.250 0.002 0.109 0.440 379 K N -0.898 119.582 120.400 0.134 0.000 2.057 379 K HA -0.274 4.203 4.320 0.262 0.000 0.206 379 K C 2.525 179.199 176.600 0.123 0.000 1.050 379 K CA 2.407 58.788 56.287 0.157 0.000 0.935 379 K CB -0.476 32.068 32.500 0.074 0.000 0.715 379 K HN -0.389 7.825 8.250 0.085 0.087 0.439 380 R N -1.185 119.354 120.500 0.064 0.000 2.081 380 R HA -0.269 4.095 4.340 0.040 0.000 0.235 380 R C 2.416 178.740 176.300 0.041 0.000 1.131 380 R CA 2.791 58.915 56.100 0.040 0.000 0.960 380 R CB -0.218 30.091 30.300 0.014 0.000 0.856 380 R HN 0.145 8.261 8.270 0.048 0.183 0.436 381 A N -1.309 121.526 122.820 0.024 0.000 1.930 381 A HA -0.190 4.123 4.320 -0.013 0.000 0.217 381 A C 2.118 179.706 177.584 0.006 0.000 1.175 381 A CA 2.823 54.851 52.037 -0.015 0.000 0.627 381 A CB -0.845 18.113 19.000 -0.070 0.000 0.815 381 A HN 0.088 8.250 8.150 0.020 0.000 0.443 382 Y N -2.549 117.750 120.300 -0.003 0.000 2.181 382 Y HA -0.406 4.144 4.550 0.000 0.000 0.288 382 Y C 1.912 177.809 175.900 -0.004 0.000 1.146 382 Y CA 3.915 62.013 58.100 -0.002 0.000 1.164 382 Y CB -0.243 38.216 38.460 -0.002 0.000 0.982 382 Y HN -0.121 8.066 8.280 0.151 0.183 0.515 383 E N -3.750 116.553 120.200 0.173 0.000 2.274 383 E HA -0.177 4.225 4.350 0.087 0.000 0.194 383 E C 0.572 177.207 176.600 0.059 0.000 0.996 383 E CA 1.187 57.642 56.400 0.091 0.000 0.840 383 E CB 0.525 30.260 29.700 0.059 0.000 0.772 383 E HN -0.434 8.019 8.360 0.169 0.009 0.491 384 L N 1.220 122.473 121.223 0.049 0.000 2.453 384 L HA 0.032 4.383 4.340 0.019 0.000 0.272 384 L C -1.630 175.253 176.870 0.021 0.000 1.182 384 L CA -1.312 53.542 54.840 0.023 0.000 0.858 384 L CB 0.057 42.121 42.059 0.008 0.000 1.120 384 L HN -0.882 7.224 8.230 0.058 0.159 0.474 385 P HA 0.000 4.428 4.420 0.014 0.000 0.000 385 P CA 0.000 63.104 63.100 0.007 0.000 0.000 385 P CB 0.000 31.702 31.700 0.004 0.000 0.000