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_B 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 4.645 4.640 0.008 0.000 0.000 315 D C 0.000 176.308 176.300 0.014 0.000 0.000 315 D CA 0.000 54.005 54.000 0.008 0.000 0.000 315 D CB 0.000 40.807 40.800 0.011 0.000 0.000 316 D N 0.381 120.788 120.400 0.012 0.000 2.219 316 D HA -0.096 4.559 4.640 0.025 0.000 0.205 316 D C 0.883 177.194 176.300 0.018 0.000 0.970 316 D CA 2.149 56.160 54.000 0.018 0.000 0.851 316 D CB -0.438 40.371 40.800 0.014 0.000 0.943 316 D HN 0.165 8.540 8.370 0.008 0.000 0.488 317 S N 0.989 116.691 115.700 0.004 0.000 2.387 317 S HA -0.098 4.376 4.470 0.006 0.000 0.226 317 S C 0.956 175.544 174.600 -0.021 0.000 1.026 317 S CA 1.418 59.614 58.200 -0.007 0.000 0.972 317 S CB -0.042 63.144 63.200 -0.023 0.000 0.814 317 S HN -0.215 8.070 8.310 -0.001 0.024 0.477 318 A N -0.075 122.729 122.820 -0.027 0.000 1.855 318 A HA -0.026 4.211 4.320 -0.140 0.000 0.213 318 A C 0.627 178.245 177.584 0.058 0.000 1.195 318 A CA 1.294 53.305 52.037 -0.043 0.000 0.610 318 A CB 0.104 19.084 19.000 -0.033 0.000 0.837 318 A HN -0.362 7.778 8.150 -0.017 0.000 0.444 319 A N -3.128 119.735 122.820 0.071 0.000 1.345 319 A HA -0.439 3.924 4.320 0.072 0.000 0.222 319 A C -0.206 177.461 177.584 0.139 0.000 0.343 319 A CA 2.477 54.574 52.037 0.099 0.000 1.095 319 A CB -1.480 17.586 19.000 0.110 0.000 1.469 319 A HN 0.426 8.602 8.150 0.044 0.000 0.722 320 E N -1.338 119.007 120.200 0.242 0.000 3.508 320 E HA 0.296 4.745 4.350 0.166 0.000 0.199 320 E C -0.657 176.195 176.600 0.421 0.000 0.811 320 E CA -1.397 55.162 56.400 0.264 0.000 1.314 320 E CB 1.985 31.813 29.700 0.214 0.000 1.856 320 E HN 0.093 8.555 8.360 0.306 0.081 0.373 321 W N -3.991 117.322 121.300 0.022 0.000 4.604 321 W HA -0.378 4.387 4.660 0.020 -0.093 0.427 321 W C -1.529 175.000 176.519 0.017 0.000 1.691 321 W CA 0.598 57.954 57.345 0.019 0.000 0.823 321 W CB -2.852 26.618 29.460 0.015 0.000 2.911 321 W HN 0.174 8.426 8.180 0.119 0.000 1.126 322 N N 0.240 119.012 118.700 0.120 0.000 2.362 322 N HA 0.383 5.191 4.740 0.114 0.000 0.298 322 N C -2.219 173.325 175.510 0.056 0.000 1.048 322 N CA -0.712 52.392 53.050 0.090 0.000 0.858 322 N CB 3.687 42.213 38.487 0.065 0.000 1.218 322 N HN 0.294 8.588 8.380 0.043 0.111 0.488 323 V N 4.159 124.113 119.914 0.067 0.000 2.668 323 V HA 1.021 5.461 4.120 0.053 -0.287 0.304 323 V C -2.010 174.132 176.094 0.079 0.000 1.071 323 V CA -2.253 60.085 62.300 0.062 0.000 0.894 323 V CB 2.783 34.637 31.823 0.053 0.000 1.008 323 V HN 0.289 8.525 8.190 0.077 0.000 0.425 324 S N 7.942 123.704 115.700 0.103 0.000 2.643 324 S HA 0.334 4.878 4.470 0.123 0.000 0.270 324 S C -2.492 172.209 174.600 0.168 0.000 1.166 324 S CA -1.019 57.252 58.200 0.117 0.000 0.815 324 S CB 2.477 65.718 63.200 0.069 0.000 1.139 324 S HN 0.910 9.180 8.310 0.107 0.104 0.472 325 R N 1.809 122.384 120.500 0.126 0.000 2.221 325 R HA 0.221 4.626 4.340 -0.079 -0.113 0.327 325 R C 0.478 176.734 176.300 -0.073 0.000 1.033 325 R CA -0.563 55.533 56.100 -0.007 0.000 0.887 325 R CB 0.843 31.140 30.300 -0.005 0.000 1.057 325 R HN 0.424 8.758 8.270 0.106 0.000 0.455 326 T N 5.107 119.579 114.554 -0.137 0.000 2.904 326 T HA 0.395 4.714 4.350 -0.051 0.000 0.290 326 T C 0.156 174.795 174.700 -0.102 0.000 1.018 326 T CA -3.281 58.764 62.100 -0.092 0.000 1.075 326 T CB 0.553 69.373 68.868 -0.079 0.000 0.986 326 T HN 0.654 8.638 8.240 -0.230 0.118 0.523 327 P HA 0.013 4.400 4.420 -0.055 0.000 0.226 327 P C -0.419 176.845 177.300 -0.060 0.000 1.153 327 P CA 1.857 64.924 63.100 -0.054 0.000 0.777 327 P CB 0.025 31.705 31.700 -0.034 0.000 0.794 328 D N -3.850 116.510 120.400 -0.066 0.000 2.347 328 D HA 0.007 4.619 4.640 -0.047 0.000 0.213 328 D C 0.641 176.893 176.300 -0.081 0.000 0.985 328 D CA -0.142 53.822 54.000 -0.060 0.000 0.879 328 D CB 0.199 40.970 40.800 -0.047 0.000 0.919 328 D HN -0.451 7.825 8.370 -0.067 0.054 0.526 329 G N -2.321 106.404 108.800 -0.126 0.000 2.138 329 G HA2 -0.345 3.500 3.960 -0.192 0.000 0.193 329 G HA3 -0.345 3.544 3.960 -0.118 0.000 0.193 329 G C -0.844 173.909 174.900 -0.244 0.000 0.998 329 G CA -0.196 44.803 45.100 -0.168 0.000 0.668 329 G HN -0.580 7.455 8.290 -0.135 0.173 0.516 330 D N -0.228 120.016 120.400 -0.260 0.000 2.621 330 D HA 0.424 4.920 4.640 -0.240 0.000 0.255 330 D C -1.684 174.360 176.300 -0.427 0.000 1.122 330 D CA -1.357 52.490 54.000 -0.256 0.000 1.096 330 D CB 2.867 43.616 40.800 -0.086 0.000 1.282 330 D HN -0.206 8.039 8.370 -0.209 0.000 0.619 331 Y N -2.603 117.694 120.300 -0.005 0.000 2.376 331 Y HA 0.453 5.137 4.550 -0.003 -0.136 0.340 331 Y C -0.388 175.510 175.900 -0.003 0.000 0.965 331 Y CA -0.314 57.783 58.100 -0.004 0.000 1.078 331 Y CB 2.579 41.035 38.460 -0.007 0.000 1.193 331 Y HN 0.053 8.380 8.280 0.078 0.000 0.452 332 R N 3.039 123.622 120.500 0.139 0.000 2.338 332 R HA 0.362 4.739 4.340 0.062 0.000 0.317 332 R C -2.326 174.010 176.300 0.061 0.000 0.968 332 R CA -1.852 54.291 56.100 0.072 0.000 0.849 332 R CB 2.615 32.937 30.300 0.038 0.000 1.128 332 R HN 1.024 9.270 8.270 0.152 0.115 0.448 333 L N 5.141 126.380 121.223 0.026 0.000 2.376 333 L HA 0.766 5.311 4.340 -0.002 -0.206 0.275 333 L C -1.730 175.104 176.870 -0.061 0.000 0.987 333 L CA -0.687 54.144 54.840 -0.015 0.000 0.828 333 L CB 3.588 45.630 42.059 -0.029 0.000 1.249 333 L HN 0.473 8.717 8.230 0.023 0.000 0.409 334 A N 9.123 131.896 122.820 -0.079 0.000 2.363 334 A HA 0.619 4.868 4.320 -0.118 0.000 0.296 334 A C -2.217 175.236 177.584 -0.219 0.000 1.237 334 A CA -1.084 50.887 52.037 -0.110 0.000 0.773 334 A CB 1.518 20.491 19.000 -0.045 0.000 1.153 334 A HN 1.187 9.188 8.150 -0.053 0.117 0.473 335 I N -1.470 118.867 120.570 -0.388 0.000 3.170 335 I HA 0.405 4.132 4.170 -0.888 -0.089 0.312 335 I C -1.929 173.898 176.117 -0.484 0.000 1.085 335 I CA -1.724 59.079 61.300 -0.828 0.000 0.999 335 I CB 3.146 40.253 38.000 -1.488 0.000 1.233 335 I HN 0.016 8.041 8.210 -0.310 0.000 0.467 336 T N -2.559 111.749 114.554 -0.410 0.000 2.883 336 T HA 0.257 4.603 4.350 -0.007 0.000 0.301 336 T C -1.374 173.529 174.700 0.338 0.000 1.158 336 T CA -1.063 61.081 62.100 0.073 0.000 1.007 336 T CB 2.271 71.267 68.868 0.213 0.000 1.186 336 T HN -0.042 7.623 8.240 -0.959 0.000 0.499 337 C N 1.243 120.703 119.300 0.267 0.000 2.752 337 C HA 0.249 5.047 4.460 0.563 0.000 0.360 337 C C -1.503 173.586 174.990 0.165 0.000 1.081 337 C CA -2.692 56.553 59.018 0.378 0.000 1.272 337 C CB 2.120 30.116 27.740 0.426 0.000 1.754 337 C HN 0.142 8.467 8.230 0.157 0.000 0.483 338 P HA -0.046 4.347 4.420 -0.046 0.000 0.253 338 P C -1.800 175.312 177.300 -0.313 0.000 1.281 338 P CA 0.608 63.643 63.100 -0.108 0.000 0.792 338 P CB 0.277 31.914 31.700 -0.105 0.000 1.193 339 N N 0.048 118.519 118.700 -0.382 0.000 2.287 339 N HA 0.021 4.542 4.740 -0.365 0.000 0.289 339 N C 0.395 175.779 175.510 -0.210 0.000 1.066 339 N CA -0.615 52.147 53.050 -0.479 0.000 0.841 339 N CB 2.313 40.126 38.487 -1.124 0.000 1.599 339 N HN -0.470 7.675 8.380 -0.193 0.119 0.476 340 K N 5.446 125.756 120.400 -0.149 0.000 2.148 340 K HA -0.231 4.057 4.320 -0.054 0.000 0.204 340 K C 0.954 177.522 176.600 -0.052 0.000 1.050 340 K CA 3.175 59.417 56.287 -0.076 0.000 0.942 340 K CB -0.278 32.186 32.500 -0.060 0.000 0.724 340 K HN 0.567 8.715 8.250 -0.170 0.000 0.446 341 E N 1.124 121.293 120.200 -0.051 0.000 2.106 341 E HA -0.197 4.153 4.350 0.001 0.000 0.192 341 E C 2.192 178.914 176.600 0.203 0.000 0.984 341 E CA 3.967 60.393 56.400 0.042 0.000 0.806 341 E CB -0.844 28.894 29.700 0.063 0.000 0.750 341 E HN -0.339 8.187 8.360 -0.124 -0.240 0.458 342 W N -2.011 119.281 121.300 -0.013 0.000 2.381 342 W HA -0.200 4.466 4.660 0.012 0.000 0.301 342 W C 2.430 178.940 176.519 -0.015 0.000 1.205 342 W CA 1.350 58.699 57.345 0.008 0.000 1.285 342 W CB -0.636 28.852 29.460 0.047 0.000 1.133 342 W HN 0.006 8.165 8.180 0.114 0.090 0.521 343 L N -0.691 120.649 121.223 0.194 0.000 2.056 343 L HA -0.326 4.052 4.340 0.063 0.000 0.207 343 L C 2.077 178.935 176.870 -0.020 0.000 1.078 343 L CA 3.206 58.081 54.840 0.058 0.000 0.749 343 L CB -0.286 41.780 42.059 0.011 0.000 0.901 343 L HN -0.511 7.827 8.230 0.179 0.000 0.433 344 L N -1.696 119.485 121.223 -0.071 0.000 2.046 344 L HA -0.329 3.875 4.340 -0.226 0.000 0.208 344 L C 2.604 179.415 176.870 -0.097 0.000 1.077 344 L CA 2.987 57.715 54.840 -0.185 0.000 0.747 344 L CB -1.605 40.240 42.059 -0.357 0.000 0.896 344 L HN 0.107 8.309 8.230 -0.048 0.000 0.432 345 Q N -1.370 118.422 119.800 -0.013 0.000 2.119 345 Q HA -0.303 4.037 4.340 -0.001 0.000 0.201 345 Q C 2.807 178.808 176.000 0.001 0.000 0.972 345 Q CA 2.112 57.922 55.803 0.012 0.000 0.847 345 Q CB -0.960 27.812 28.738 0.056 0.000 0.903 345 Q HN 0.422 8.604 8.270 0.030 0.106 0.433 346 S N 1.924 117.628 115.700 0.007 0.000 2.356 346 S HA -0.302 4.165 4.470 -0.005 0.000 0.223 346 S C 2.166 176.750 174.600 -0.027 0.000 1.032 346 S CA 4.338 62.532 58.200 -0.009 0.000 1.005 346 S CB -0.324 62.869 63.200 -0.011 0.000 0.867 346 S HN -0.105 8.125 8.310 0.030 0.098 0.449 347 I N 1.479 122.024 120.570 -0.042 0.000 2.226 347 I HA -0.519 3.621 4.170 -0.050 0.000 0.245 347 I C 1.590 177.686 176.117 -0.036 0.000 1.100 347 I CA 4.501 65.771 61.300 -0.050 0.000 1.374 347 I CB -0.287 37.673 38.000 -0.066 0.000 1.057 347 I HN -0.116 8.066 8.210 -0.046 0.000 0.413 348 E N -0.707 119.475 120.200 -0.031 0.000 2.118 348 E HA -0.340 4.007 4.350 -0.005 0.000 0.195 348 E C 2.970 179.569 176.600 -0.003 0.000 0.992 348 E CA 3.584 59.978 56.400 -0.011 0.000 0.804 348 E CB -0.492 29.206 29.700 -0.003 0.000 0.741 348 E HN -0.050 8.284 8.360 -0.043 0.000 0.458 349 G N -1.630 107.167 108.800 -0.005 0.000 2.404 349 G HA2 -0.253 3.709 3.960 0.003 0.000 0.215 349 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.215 349 G C 1.216 176.118 174.900 0.003 0.000 1.174 349 G CA 2.064 47.164 45.100 -0.000 0.000 0.780 349 G HN 0.179 8.362 8.290 -0.010 0.102 0.537 350 M N 0.656 120.256 119.600 -0.000 0.000 2.175 350 M HA -0.219 4.274 4.480 0.022 0.000 0.264 350 M C 1.828 178.138 176.300 0.017 0.000 1.063 350 M CA 3.312 58.620 55.300 0.013 0.000 1.119 350 M CB 0.061 32.669 32.600 0.014 0.000 1.377 350 M HN -0.551 7.733 8.290 -0.009 0.000 0.415 351 I N 1.405 121.971 120.570 -0.007 0.000 2.286 351 I HA -0.439 3.718 4.170 -0.022 0.000 0.248 351 I C 0.938 177.061 176.117 0.011 0.000 1.115 351 I CA 2.328 63.622 61.300 -0.011 0.000 1.392 351 I CB -0.120 37.866 38.000 -0.023 0.000 1.065 351 I HN 0.385 8.585 8.210 -0.016 0.000 0.418 352 K N -0.487 119.921 120.400 0.012 0.000 2.026 352 K HA -0.396 3.934 4.320 0.016 0.000 0.208 352 K C 2.543 179.155 176.600 0.020 0.000 1.048 352 K CA 3.995 60.291 56.287 0.016 0.000 0.929 352 K CB -0.398 32.110 32.500 0.013 0.000 0.713 352 K HN -0.572 7.672 8.250 0.008 0.011 0.439 353 E N -1.300 118.913 120.200 0.022 0.000 2.072 353 E HA -0.281 4.080 4.350 0.018 0.000 0.191 353 E C 2.355 178.977 176.600 0.037 0.000 0.985 353 E CA 2.853 59.268 56.400 0.025 0.000 0.801 353 E CB -0.180 29.533 29.700 0.022 0.000 0.750 353 E HN -0.720 7.652 8.360 0.020 0.000 0.452 354 A N -0.646 122.209 122.820 0.059 0.000 1.883 354 A HA -0.262 4.120 4.320 0.102 0.000 0.217 354 A C 2.093 179.719 177.584 0.069 0.000 1.186 354 A CA 2.983 55.079 52.037 0.098 0.000 0.624 354 A CB -0.862 18.233 19.000 0.159 0.000 0.822 354 A HN 0.288 8.472 8.150 0.055 0.000 0.444 355 A N -1.897 120.950 122.820 0.045 0.000 1.908 355 A HA -0.424 3.917 4.320 0.036 0.000 0.218 355 A C 1.526 179.127 177.584 0.027 0.000 1.181 355 A CA 3.001 55.057 52.037 0.032 0.000 0.627 355 A CB -0.528 18.485 19.000 0.022 0.000 0.818 355 A HN 0.440 8.499 8.150 0.038 0.114 0.445 356 A N -2.152 120.682 122.820 0.024 0.000 1.933 356 A HA -0.300 4.029 4.320 0.015 0.000 0.218 356 A C 2.324 179.918 177.584 0.017 0.000 1.175 356 A CA 3.013 55.061 52.037 0.018 0.000 0.628 356 A CB -0.962 18.047 19.000 0.014 0.000 0.814 356 A HN -0.312 7.765 8.150 0.025 0.089 0.444 357 E N -1.339 118.874 120.200 0.022 0.000 2.106 357 E HA -0.266 4.091 4.350 0.010 0.000 0.192 357 E C 2.611 179.223 176.600 0.019 0.000 0.984 357 E CA 2.574 58.985 56.400 0.017 0.000 0.806 357 E CB -0.205 29.506 29.700 0.018 0.000 0.750 357 E HN -0.528 7.740 8.360 0.029 0.109 0.458 358 V N 0.294 120.225 119.914 0.028 0.000 2.407 358 V HA -0.434 3.701 4.120 0.026 0.000 0.248 358 V C 2.081 178.186 176.094 0.018 0.000 1.055 358 V CA 4.022 66.338 62.300 0.027 0.000 1.049 358 V CB -0.154 31.689 31.823 0.034 0.000 0.662 358 V HN -0.151 7.973 8.190 0.035 0.088 0.455 359 L N -1.658 119.575 121.223 0.016 0.000 2.141 359 L HA -0.300 4.048 4.340 0.012 0.000 0.209 359 L C 1.995 178.871 176.870 0.010 0.000 1.094 359 L CA 2.902 57.750 54.840 0.012 0.000 0.763 359 L CB -0.038 42.028 42.059 0.012 0.000 0.908 359 L HN -0.406 7.752 8.230 0.019 0.083 0.437 360 R N -3.094 117.411 120.500 0.009 0.000 2.153 360 R HA -0.162 4.181 4.340 0.006 0.000 0.218 360 R C 0.379 176.682 176.300 0.006 0.000 1.072 360 R CA 1.646 57.750 56.100 0.006 0.000 0.990 360 R CB 0.703 31.006 30.300 0.005 0.000 0.889 360 R HN -0.512 7.652 8.270 0.011 0.112 0.452 361 N N -1.743 116.962 118.700 0.008 0.000 2.791 361 N HA 0.409 5.152 4.740 0.005 0.000 0.265 361 N C -1.744 173.772 175.510 0.010 0.000 1.580 361 N CA -2.879 50.175 53.050 0.007 0.000 0.809 361 N CB 0.100 38.590 38.487 0.005 0.000 1.178 361 N HN -0.397 7.843 8.380 0.010 0.145 0.499 362 P HA -0.082 4.432 4.420 0.012 -0.086 0.221 362 P C -0.155 177.151 177.300 0.010 0.000 1.145 362 P CA 1.747 64.853 63.100 0.010 0.000 0.795 362 P CB 0.578 32.283 31.700 0.008 0.000 0.775 363 N N -5.170 113.534 118.700 0.008 0.000 2.467 363 N HA -0.111 4.634 4.740 0.008 0.000 0.184 363 N C -0.472 175.043 175.510 0.009 0.000 1.106 363 N CA 0.127 53.182 53.050 0.008 0.000 0.892 363 N CB 0.327 38.817 38.487 0.006 0.000 0.969 363 N HN 0.004 8.344 8.380 0.007 0.044 0.454 364 Q N 0.514 120.320 119.800 0.010 0.000 2.423 364 Q HA 0.063 4.408 4.340 0.009 0.000 0.235 364 Q C -0.069 175.941 176.000 0.018 0.000 1.100 364 Q CA -1.497 54.313 55.803 0.012 0.000 0.908 364 Q CB -0.861 27.883 28.738 0.010 0.000 1.312 364 Q HN -0.271 7.809 8.270 0.011 0.196 0.497 365 E N 8.533 128.743 120.200 0.017 0.000 2.047 365 E HA -0.410 3.953 4.350 0.021 0.000 0.191 365 E C 1.522 178.141 176.600 0.030 0.000 0.987 365 E CA 3.693 60.106 56.400 0.021 0.000 0.799 365 E CB -0.119 29.591 29.700 0.016 0.000 0.752 365 E HN 0.070 8.437 8.360 0.013 0.000 0.449 366 N N -0.690 118.027 118.700 0.028 0.000 2.149 366 N HA -0.241 4.527 4.740 0.047 0.000 0.188 366 N C 2.251 177.801 175.510 0.066 0.000 1.019 366 N CA 2.969 56.042 53.050 0.039 0.000 0.857 366 N CB -0.107 38.392 38.487 0.020 0.000 0.997 366 N HN -0.390 8.193 8.380 0.020 -0.192 0.426 367 L N -0.117 121.136 121.223 0.049 0.000 2.056 367 L HA -0.337 4.054 4.340 0.084 0.000 0.207 367 L C 1.846 178.778 176.870 0.104 0.000 1.078 367 L CA 3.125 58.009 54.840 0.074 0.000 0.749 367 L CB -0.193 41.889 42.059 0.039 0.000 0.901 367 L HN -0.628 7.665 8.230 0.030 -0.044 0.433 368 R N -1.154 119.385 120.500 0.064 0.000 2.081 368 R HA -0.366 4.003 4.340 0.047 0.000 0.235 368 R C 2.533 178.863 176.300 0.051 0.000 1.131 368 R CA 3.935 60.065 56.100 0.050 0.000 0.960 368 R CB -0.231 30.088 30.300 0.032 0.000 0.856 368 R HN -0.491 7.731 8.270 0.049 0.078 0.436 369 R N -3.113 117.422 120.500 0.058 0.000 2.092 369 R HA -0.259 4.099 4.340 0.030 0.000 0.231 369 R C 2.292 178.631 176.300 0.064 0.000 1.119 369 R CA 2.482 58.613 56.100 0.050 0.000 0.970 369 R CB -0.510 29.819 30.300 0.048 0.000 0.864 369 R HN 0.319 8.624 8.270 0.059 0.000 0.440 370 H N 1.466 120.540 119.070 0.007 0.000 2.326 370 H HA -0.239 4.321 4.556 0.007 0.000 0.301 370 H C 1.681 177.012 175.328 0.005 0.000 1.081 370 H CA 3.606 59.658 56.048 0.007 0.000 1.334 370 H CB 0.069 29.836 29.762 0.008 0.000 1.385 370 H HN 0.170 8.378 8.280 0.191 0.186 0.504 371 A N -1.809 121.009 122.820 -0.003 0.000 1.902 371 A HA -0.400 3.844 4.320 -0.126 0.000 0.217 371 A C 1.998 179.536 177.584 -0.078 0.000 1.181 371 A CA 3.099 55.102 52.037 -0.057 0.000 0.623 371 A CB -0.860 18.157 19.000 0.028 0.000 0.818 371 A HN 0.583 8.698 8.150 0.129 0.113 0.443 372 N N -2.061 116.616 118.700 -0.039 0.000 2.223 372 N HA -0.291 4.435 4.740 -0.023 0.000 0.185 372 N C 2.189 177.667 175.510 -0.054 0.000 1.016 372 N CA 3.347 56.379 53.050 -0.031 0.000 0.863 372 N CB -0.046 38.436 38.487 -0.008 0.000 0.983 372 N HN 0.095 8.291 8.380 -0.009 0.178 0.429 373 K N 0.170 120.518 120.400 -0.087 0.000 2.097 373 K HA -0.252 4.034 4.320 -0.056 0.000 0.206 373 K C 2.446 178.973 176.600 -0.122 0.000 1.049 373 K CA 3.217 59.446 56.287 -0.097 0.000 0.933 373 K CB -0.049 32.386 32.500 -0.108 0.000 0.717 373 K HN -0.221 7.855 8.250 -0.092 0.120 0.442 374 L N -1.141 119.971 121.223 -0.185 0.000 2.109 374 L HA -0.285 3.970 4.340 -0.142 0.000 0.207 374 L C 1.988 178.814 176.870 -0.074 0.000 1.086 374 L CA 3.164 57.913 54.840 -0.151 0.000 0.760 374 L CB -0.231 41.714 42.059 -0.189 0.000 0.910 374 L HN -0.331 7.644 8.230 -0.240 0.110 0.437 375 L N -0.955 120.235 121.223 -0.056 0.000 2.046 375 L HA -0.478 3.859 4.340 -0.004 0.000 0.208 375 L C 2.570 179.437 176.870 -0.004 0.000 1.077 375 L CA 3.540 58.369 54.840 -0.017 0.000 0.747 375 L CB -0.683 41.370 42.059 -0.011 0.000 0.896 375 L HN 0.177 8.278 8.230 -0.072 0.086 0.432 376 S N -0.412 115.278 115.700 -0.017 0.000 2.368 376 S HA -0.231 4.243 4.470 0.005 0.000 0.224 376 S C 2.220 176.817 174.600 -0.005 0.000 1.029 376 S CA 3.453 61.650 58.200 -0.007 0.000 0.988 376 S CB -0.298 62.894 63.200 -0.014 0.000 0.838 376 S HN -0.079 8.212 8.310 -0.032 0.000 0.462 377 L N 1.887 123.095 121.223 -0.025 0.000 2.046 377 L HA -0.339 3.987 4.340 -0.022 0.000 0.208 377 L C 0.921 177.780 176.870 -0.019 0.000 1.077 377 L CA 3.312 58.135 54.840 -0.029 0.000 0.747 377 L CB -0.052 41.975 42.059 -0.053 0.000 0.896 377 L HN 0.201 8.231 8.230 -0.041 0.176 0.432 378 K N -1.423 118.969 120.400 -0.013 0.000 2.057 378 K HA -0.434 3.852 4.320 -0.058 0.000 0.207 378 K C 2.077 178.724 176.600 0.078 0.000 1.049 378 K CA 3.583 59.868 56.287 -0.003 0.000 0.931 378 K CB -0.384 32.127 32.500 0.019 0.000 0.714 378 K HN 0.301 8.431 8.250 -0.019 0.109 0.440 379 K N -0.883 119.577 120.400 0.101 0.000 2.057 379 K HA -0.234 4.230 4.320 0.240 0.000 0.206 379 K C 2.774 179.441 176.600 0.111 0.000 1.050 379 K CA 2.070 58.440 56.287 0.139 0.000 0.935 379 K CB -0.689 31.856 32.500 0.074 0.000 0.715 379 K HN -0.525 7.678 8.250 0.061 0.084 0.439 380 R N -0.690 119.843 120.500 0.055 0.000 2.083 380 R HA -0.254 4.108 4.340 0.037 0.000 0.237 380 R C 2.429 178.752 176.300 0.037 0.000 1.137 380 R CA 2.464 58.585 56.100 0.035 0.000 0.951 380 R CB -0.468 29.838 30.300 0.010 0.000 0.851 380 R HN 0.226 8.335 8.270 0.038 0.183 0.434 381 A N -2.043 120.785 122.820 0.014 0.000 1.933 381 A HA -0.174 4.138 4.320 -0.014 0.000 0.218 381 A C 2.721 180.314 177.584 0.014 0.000 1.175 381 A CA 2.600 54.625 52.037 -0.020 0.000 0.628 381 A CB -0.823 18.128 19.000 -0.082 0.000 0.814 381 A HN 0.141 8.187 8.150 0.003 0.106 0.444 382 Y N -2.441 117.857 120.300 -0.003 0.000 2.181 382 Y HA -0.303 4.248 4.550 0.001 0.000 0.288 382 Y C 1.783 177.681 175.900 -0.004 0.000 1.146 382 Y CA 2.976 61.075 58.100 -0.001 0.000 1.164 382 Y CB -0.131 38.329 38.460 -0.001 0.000 0.982 382 Y HN -0.425 7.844 8.280 0.127 0.088 0.515 383 E N -4.034 116.271 120.200 0.174 0.000 2.482 383 E HA -0.110 4.288 4.350 0.080 0.000 0.196 383 E C 0.119 176.755 176.600 0.060 0.000 1.047 383 E CA 0.622 57.075 56.400 0.089 0.000 0.869 383 E CB 0.514 30.248 29.700 0.057 0.000 0.836 383 E HN -0.270 8.193 8.360 0.171 0.000 0.520 384 L N 1.910 123.167 121.223 0.057 0.000 2.367 384 L HA -0.000 4.354 4.340 0.023 0.000 0.275 384 L C -2.288 174.599 176.870 0.028 0.000 1.129 384 L CA -1.326 53.532 54.840 0.030 0.000 0.839 384 L CB 0.727 42.795 42.059 0.014 0.000 1.133 384 L HN -0.953 7.120 8.230 0.072 0.200 0.453 385 P HA 0.000 4.431 4.420 0.018 0.000 0.000 385 P CA 0.000 63.108 63.100 0.013 0.000 0.000 385 P CB 0.000 31.705 31.700 0.008 0.000 0.000