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_D 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 0.009 0.000 0.000 315 D C 0.000 176.308 176.300 0.013 0.000 0.000 315 D CA 0.000 54.006 54.000 0.010 0.000 0.000 315 D CB 0.000 40.806 40.800 0.010 0.000 0.000 316 D N 0.586 120.995 120.400 0.015 0.000 2.441 316 D HA 0.320 4.973 4.640 0.022 0.000 0.287 316 D C 0.057 176.370 176.300 0.022 0.000 1.198 316 D CA 0.507 54.520 54.000 0.020 0.000 0.894 316 D CB 0.499 41.312 40.800 0.022 0.000 1.070 316 D HN -0.109 8.269 8.370 0.013 0.000 0.499 317 S N 2.333 118.044 115.700 0.018 0.000 2.486 317 S HA 0.035 4.514 4.470 0.015 0.000 0.220 317 S C 0.998 175.610 174.600 0.021 0.000 1.011 317 S CA 0.664 58.873 58.200 0.015 0.000 0.921 317 S CB 0.652 63.855 63.200 0.005 0.000 0.785 317 S HN 0.559 8.879 8.310 0.017 0.000 0.517 318 A N -0.081 122.758 122.820 0.031 0.000 1.861 318 A HA 0.074 4.416 4.320 0.036 0.000 0.212 318 A C 0.202 177.838 177.584 0.086 0.000 1.199 318 A CA 0.913 52.981 52.037 0.051 0.000 0.613 318 A CB 0.233 19.266 19.000 0.055 0.000 0.846 318 A HN 0.100 8.268 8.150 0.029 0.000 0.446 319 A N -2.527 120.336 122.820 0.072 0.000 1.260 319 A HA -0.408 4.239 4.320 0.056 -0.293 0.276 319 A C -0.074 177.567 177.584 0.095 0.000 1.132 319 A CA 2.016 54.099 52.037 0.076 0.000 1.094 319 A CB -1.572 17.475 19.000 0.079 0.000 1.471 319 A HN -0.083 8.232 8.150 0.055 -0.132 0.723 320 E N -1.842 118.452 120.200 0.157 0.000 2.754 320 E HA 0.215 4.617 4.350 0.087 0.000 0.224 320 E C -0.818 175.952 176.600 0.284 0.000 0.851 320 E CA -1.802 54.698 56.400 0.166 0.000 1.047 320 E CB 1.350 31.146 29.700 0.161 0.000 1.584 320 E HN 0.071 8.489 8.360 0.190 0.056 0.429 321 W N -4.560 116.741 121.300 0.003 0.000 6.190 321 W HA -0.351 4.400 4.660 -0.006 -0.095 0.423 321 W C -1.168 175.343 176.519 -0.013 0.000 1.680 321 W CA 0.779 58.120 57.345 -0.005 0.000 1.036 321 W CB -2.586 26.871 29.460 -0.006 0.000 2.908 321 W HN -0.074 8.052 8.180 -0.091 0.000 1.429 322 N N -0.926 117.822 118.700 0.081 0.000 2.362 322 N HA 0.306 5.093 4.740 0.077 0.000 0.298 322 N C -2.092 173.422 175.510 0.008 0.000 1.048 322 N CA -0.701 52.380 53.050 0.052 0.000 0.858 322 N CB 3.389 41.895 38.487 0.032 0.000 1.218 322 N HN 0.272 8.532 8.380 -0.008 0.114 0.488 323 V N 5.027 124.942 119.914 0.002 0.000 2.668 323 V HA 1.014 5.424 4.120 -0.050 -0.320 0.304 323 V C -2.046 174.024 176.094 -0.041 0.000 1.071 323 V CA -2.054 60.217 62.300 -0.050 0.000 0.894 323 V CB 2.091 33.854 31.823 -0.099 0.000 1.008 323 V HN 0.293 8.494 8.190 0.019 0.000 0.425 324 S N 7.437 123.132 115.700 -0.009 0.000 2.727 324 S HA 0.347 4.847 4.470 0.050 0.000 0.278 324 S C -2.053 172.676 174.600 0.216 0.000 1.186 324 S CA -1.095 57.145 58.200 0.067 0.000 0.836 324 S CB 3.016 66.252 63.200 0.060 0.000 1.186 324 S HN 0.853 9.162 8.310 -0.001 0.000 0.499 325 R N 1.082 121.722 120.500 0.232 0.000 2.202 325 R HA 0.371 5.157 4.340 0.371 -0.224 0.334 325 R C -0.081 176.283 176.300 0.107 0.000 1.036 325 R CA -0.717 55.517 56.100 0.225 0.000 0.878 325 R CB 0.612 30.990 30.300 0.130 0.000 1.067 325 R HN 0.354 8.721 8.270 0.163 0.000 0.457 326 T N 5.719 120.327 114.554 0.090 0.000 2.829 326 T HA 0.442 4.820 4.350 0.045 0.000 0.282 326 T C -0.699 174.012 174.700 0.018 0.000 0.990 326 T CA -3.456 58.674 62.100 0.049 0.000 1.028 326 T CB 1.427 70.326 68.868 0.051 0.000 0.951 326 T HN 0.118 8.289 8.240 0.116 0.139 0.460 327 P HA -0.006 4.408 4.420 -0.010 0.000 0.226 327 P C -0.511 176.787 177.300 -0.002 0.000 1.153 327 P CA 1.583 64.683 63.100 -0.001 0.000 0.777 327 P CB 0.173 31.875 31.700 0.002 0.000 0.794 328 D N -4.300 116.104 120.400 0.006 0.000 2.360 328 D HA 0.031 4.672 4.640 0.002 0.000 0.210 328 D C 0.444 176.748 176.300 0.008 0.000 1.047 328 D CA 0.344 54.347 54.000 0.006 0.000 0.854 328 D CB 1.067 41.873 40.800 0.009 0.000 0.936 328 D HN -0.241 8.073 8.370 0.012 0.063 0.514 329 G N -2.075 106.731 108.800 0.011 0.000 4.250 329 G HA2 0.063 4.029 3.960 0.010 0.000 0.242 329 G HA3 0.063 4.041 3.960 0.031 0.000 0.242 329 G C -0.326 174.580 174.900 0.010 0.000 1.075 329 G CA -0.035 45.075 45.100 0.017 0.000 0.846 329 G HN -0.705 7.422 8.290 0.011 0.170 0.445 330 D N -1.380 119.008 120.400 -0.020 0.000 4.059 330 D HA -0.366 4.216 4.640 -0.126 -0.018 0.203 330 D C -1.433 174.831 176.300 -0.060 0.000 1.123 330 D CA 3.832 57.771 54.000 -0.102 0.000 2.357 330 D CB -0.435 40.273 40.800 -0.154 0.000 1.180 330 D HN 0.633 8.910 8.370 -0.014 0.085 0.422 331 Y N -0.318 119.980 120.300 -0.003 0.000 2.391 331 Y HA 0.512 5.257 4.550 0.001 -0.194 0.341 331 Y C -0.332 175.570 175.900 0.002 0.000 0.965 331 Y CA -1.164 56.936 58.100 -0.000 0.000 1.067 331 Y CB 2.139 40.597 38.460 -0.003 0.000 1.199 331 Y HN -0.117 8.169 8.280 0.101 0.055 0.450 332 R N 3.725 124.333 120.500 0.181 0.000 2.437 332 R HA 0.364 4.747 4.340 0.071 0.000 0.310 332 R C -2.618 173.692 176.300 0.018 0.000 0.955 332 R CA -2.066 54.080 56.100 0.077 0.000 0.851 332 R CB 2.553 32.888 30.300 0.058 0.000 1.161 332 R HN 1.056 9.338 8.270 0.214 0.117 0.446 333 L N 5.524 126.742 121.223 -0.009 0.000 2.381 333 L HA 0.869 5.413 4.340 -0.057 -0.238 0.274 333 L C -1.682 175.139 176.870 -0.082 0.000 0.988 333 L CA -0.947 53.860 54.840 -0.055 0.000 0.824 333 L CB 3.737 45.755 42.059 -0.069 0.000 1.263 333 L HN 0.447 8.681 8.230 0.006 0.000 0.410 334 A N 8.861 131.615 122.820 -0.109 0.000 2.375 334 A HA 0.602 4.833 4.320 -0.149 0.000 0.291 334 A C -2.367 175.045 177.584 -0.287 0.000 1.160 334 A CA -1.044 50.904 52.037 -0.149 0.000 0.747 334 A CB 2.097 21.048 19.000 -0.082 0.000 1.170 334 A HN 1.115 9.095 8.150 -0.090 0.116 0.458 335 I N -1.136 119.161 120.570 -0.456 0.000 3.067 335 I HA 0.671 4.207 4.170 -1.188 -0.079 0.312 335 I C -1.974 173.749 176.117 -0.657 0.000 1.073 335 I CA -2.510 58.208 61.300 -0.970 0.000 1.016 335 I CB 3.885 41.039 38.000 -1.410 0.000 1.227 335 I HN -0.106 7.895 8.210 -0.348 0.000 0.456 336 T N -1.401 112.733 114.554 -0.700 0.000 2.903 336 T HA 0.313 4.599 4.350 -0.105 0.000 0.299 336 T C -1.462 173.359 174.700 0.201 0.000 1.093 336 T CA -0.974 61.073 62.100 -0.088 0.000 1.002 336 T CB 2.031 70.961 68.868 0.103 0.000 1.127 336 T HN 0.062 7.406 8.240 -1.494 0.000 0.488 337 C N 1.894 121.310 119.300 0.193 0.000 2.891 337 C HA 0.223 4.976 4.460 0.487 0.000 0.342 337 C C -1.519 173.560 174.990 0.148 0.000 1.126 337 C CA -3.133 56.080 59.018 0.325 0.000 1.322 337 C CB 2.824 30.803 27.740 0.399 0.000 1.763 337 C HN 0.307 8.597 8.230 0.099 0.000 0.491 338 P HA -0.041 4.357 4.420 -0.037 0.000 0.249 338 P C -1.784 175.366 177.300 -0.251 0.000 1.241 338 P CA 0.677 63.723 63.100 -0.090 0.000 0.781 338 P CB 0.377 32.014 31.700 -0.106 0.000 1.088 339 N N -0.129 118.389 118.700 -0.303 0.000 2.260 339 N HA 0.078 4.636 4.740 -0.304 0.000 0.293 339 N C 0.318 175.738 175.510 -0.150 0.000 1.058 339 N CA -0.770 52.053 53.050 -0.380 0.000 0.824 339 N CB 2.307 40.253 38.487 -0.901 0.000 1.551 339 N HN -0.365 7.822 8.380 -0.144 0.107 0.475 340 K N 4.368 124.700 120.400 -0.114 0.000 2.211 340 K HA -0.239 4.059 4.320 -0.037 0.000 0.203 340 K C 1.073 177.651 176.600 -0.037 0.000 1.050 340 K CA 3.141 59.394 56.287 -0.057 0.000 0.945 340 K CB -0.401 32.066 32.500 -0.054 0.000 0.732 340 K HN 0.555 8.723 8.250 -0.138 0.000 0.451 341 E N 1.503 121.679 120.200 -0.041 0.000 2.077 341 E HA -0.253 4.087 4.350 -0.017 0.000 0.193 341 E C 2.030 178.740 176.600 0.182 0.000 0.989 341 E CA 4.100 60.517 56.400 0.028 0.000 0.800 341 E CB -0.723 28.996 29.700 0.033 0.000 0.746 341 E HN -0.257 8.294 8.360 -0.103 -0.253 0.452 342 W N -2.511 118.774 121.300 -0.026 0.000 2.358 342 W HA -0.225 4.433 4.660 -0.004 0.000 0.303 342 W C 2.486 178.987 176.519 -0.030 0.000 1.208 342 W CA 1.677 59.017 57.345 -0.008 0.000 1.274 342 W CB -0.576 28.900 29.460 0.026 0.000 1.138 342 W HN 0.039 8.220 8.180 0.143 0.085 0.515 343 L N -1.391 119.943 121.223 0.185 0.000 2.056 343 L HA -0.387 3.981 4.340 0.047 0.000 0.207 343 L C 2.219 179.079 176.870 -0.017 0.000 1.078 343 L CA 3.141 58.011 54.840 0.051 0.000 0.749 343 L CB -0.447 41.615 42.059 0.006 0.000 0.901 343 L HN -0.592 7.670 8.230 0.180 0.076 0.433 344 L N -1.299 119.892 121.223 -0.054 0.000 2.046 344 L HA -0.396 3.828 4.340 -0.193 0.000 0.208 344 L C 2.429 179.243 176.870 -0.093 0.000 1.077 344 L CA 2.988 57.734 54.840 -0.156 0.000 0.747 344 L CB -1.520 40.369 42.059 -0.283 0.000 0.896 344 L HN 0.306 8.518 8.230 -0.029 0.000 0.432 345 Q N -1.385 118.404 119.800 -0.018 0.000 2.119 345 Q HA -0.281 4.051 4.340 -0.014 0.000 0.201 345 Q C 2.998 178.992 176.000 -0.011 0.000 0.972 345 Q CA 2.338 58.141 55.803 -0.000 0.000 0.847 345 Q CB -1.086 27.676 28.738 0.040 0.000 0.903 345 Q HN 0.406 8.584 8.270 0.026 0.107 0.433 346 S N 1.941 117.638 115.700 -0.006 0.000 2.356 346 S HA -0.306 4.153 4.470 -0.017 0.000 0.223 346 S C 2.152 176.733 174.600 -0.031 0.000 1.032 346 S CA 4.273 62.462 58.200 -0.019 0.000 1.005 346 S CB -0.389 62.798 63.200 -0.022 0.000 0.867 346 S HN 0.021 8.139 8.310 0.017 0.202 0.449 347 I N 1.465 122.009 120.570 -0.044 0.000 2.226 347 I HA -0.530 3.610 4.170 -0.051 0.000 0.245 347 I C 1.629 177.724 176.117 -0.038 0.000 1.100 347 I CA 4.496 65.766 61.300 -0.051 0.000 1.374 347 I CB -0.287 37.672 38.000 -0.067 0.000 1.057 347 I HN 0.096 8.277 8.210 -0.048 0.000 0.413 348 E N -0.588 119.591 120.200 -0.034 0.000 2.118 348 E HA -0.342 4.002 4.350 -0.010 0.000 0.195 348 E C 2.900 179.496 176.600 -0.006 0.000 0.992 348 E CA 3.570 59.961 56.400 -0.015 0.000 0.804 348 E CB -0.537 29.156 29.700 -0.011 0.000 0.741 348 E HN -0.004 8.262 8.360 -0.046 0.066 0.458 349 G N -1.378 107.417 108.800 -0.008 0.000 2.421 349 G HA2 -0.291 3.669 3.960 0.001 0.000 0.216 349 G HA3 -0.291 3.666 3.960 -0.005 0.000 0.216 349 G C 1.442 176.346 174.900 0.007 0.000 1.171 349 G CA 2.147 47.246 45.100 -0.001 0.000 0.775 349 G HN 0.221 8.398 8.290 -0.014 0.104 0.543 350 M N 0.946 120.550 119.600 0.006 0.000 2.132 350 M HA -0.239 4.265 4.480 0.041 0.000 0.263 350 M C 2.093 178.410 176.300 0.028 0.000 1.065 350 M CA 3.573 58.889 55.300 0.027 0.000 1.122 350 M CB -0.398 32.218 32.600 0.027 0.000 1.365 350 M HN -0.567 7.720 8.290 -0.006 0.000 0.411 351 I N 1.108 121.675 120.570 -0.004 0.000 2.286 351 I HA -0.443 3.713 4.170 -0.023 0.000 0.248 351 I C 1.706 177.833 176.117 0.016 0.000 1.115 351 I CA 3.097 64.392 61.300 -0.009 0.000 1.392 351 I CB -0.581 37.407 38.000 -0.020 0.000 1.065 351 I HN 0.528 8.729 8.210 -0.015 0.000 0.418 352 K N -0.233 120.177 120.400 0.017 0.000 2.026 352 K HA -0.371 3.961 4.320 0.020 0.000 0.208 352 K C 2.494 179.110 176.600 0.028 0.000 1.048 352 K CA 3.775 60.074 56.287 0.020 0.000 0.929 352 K CB -0.325 32.184 32.500 0.016 0.000 0.713 352 K HN -0.163 7.998 8.250 0.012 0.097 0.439 353 E N -1.205 119.015 120.200 0.033 0.000 2.072 353 E HA -0.297 4.071 4.350 0.030 0.000 0.191 353 E C 2.353 178.986 176.600 0.054 0.000 0.985 353 E CA 2.844 59.267 56.400 0.039 0.000 0.801 353 E CB -0.084 29.640 29.700 0.040 0.000 0.750 353 E HN -0.617 7.762 8.360 0.031 0.000 0.452 354 A N -0.675 122.194 122.820 0.081 0.000 1.877 354 A HA -0.253 4.145 4.320 0.130 0.000 0.216 354 A C 2.085 179.719 177.584 0.084 0.000 1.186 354 A CA 2.960 55.072 52.037 0.125 0.000 0.620 354 A CB -0.859 18.262 19.000 0.202 0.000 0.822 354 A HN 0.404 8.494 8.150 0.077 0.106 0.443 355 A N -2.340 120.513 122.820 0.055 0.000 1.940 355 A HA -0.330 4.015 4.320 0.042 0.000 0.219 355 A C 1.832 179.437 177.584 0.034 0.000 1.176 355 A CA 2.908 54.968 52.037 0.039 0.000 0.631 355 A CB -0.768 18.249 19.000 0.028 0.000 0.814 355 A HN 0.361 8.429 8.150 0.049 0.111 0.446 356 A N -2.021 120.818 122.820 0.032 0.000 1.933 356 A HA -0.297 4.036 4.320 0.021 0.000 0.218 356 A C 2.308 179.907 177.584 0.025 0.000 1.175 356 A CA 2.982 55.034 52.037 0.025 0.000 0.628 356 A CB -0.823 18.190 19.000 0.022 0.000 0.814 356 A HN -0.361 7.718 8.150 0.034 0.092 0.444 357 E N -1.543 118.675 120.200 0.031 0.000 2.106 357 E HA -0.222 4.140 4.350 0.019 0.000 0.192 357 E C 2.495 179.111 176.600 0.026 0.000 0.984 357 E CA 2.259 58.674 56.400 0.026 0.000 0.806 357 E CB -0.362 29.354 29.700 0.027 0.000 0.750 357 E HN -0.561 7.723 8.360 0.039 0.099 0.458 358 V N 0.213 120.148 119.914 0.035 0.000 2.407 358 V HA -0.388 3.750 4.120 0.030 0.000 0.248 358 V C 2.010 178.117 176.094 0.022 0.000 1.055 358 V CA 4.370 66.689 62.300 0.032 0.000 1.049 358 V CB -0.359 31.487 31.823 0.038 0.000 0.662 358 V HN -0.033 8.078 8.190 0.043 0.105 0.455 359 L N -1.306 119.929 121.223 0.020 0.000 2.141 359 L HA -0.308 4.041 4.340 0.015 0.000 0.209 359 L C 2.006 178.884 176.870 0.013 0.000 1.094 359 L CA 2.763 57.612 54.840 0.016 0.000 0.763 359 L CB -0.131 41.937 42.059 0.015 0.000 0.908 359 L HN -0.250 7.909 8.230 0.023 0.084 0.437 360 R N -3.196 117.312 120.500 0.013 0.000 2.193 360 R HA -0.161 4.184 4.340 0.009 0.000 0.213 360 R C 0.331 176.636 176.300 0.009 0.000 1.055 360 R CA 1.731 57.838 56.100 0.010 0.000 0.995 360 R CB 0.722 31.028 30.300 0.010 0.000 0.893 360 R HN -0.562 7.600 8.270 0.016 0.118 0.459 361 N N -2.151 116.556 118.700 0.011 0.000 2.752 361 N HA 0.401 5.146 4.740 0.007 0.000 0.260 361 N C -1.847 173.670 175.510 0.012 0.000 1.562 361 N CA -2.755 50.300 53.050 0.009 0.000 0.788 361 N CB 0.066 38.557 38.487 0.007 0.000 1.192 361 N HN -0.404 7.836 8.380 0.014 0.149 0.503 362 P HA -0.066 4.447 4.420 0.014 -0.085 0.220 362 P C -0.524 176.782 177.300 0.011 0.000 1.148 362 P CA 1.620 64.727 63.100 0.012 0.000 0.803 362 P CB 0.562 32.267 31.700 0.010 0.000 0.782 363 N N -4.879 113.826 118.700 0.009 0.000 2.449 363 N HA -0.052 4.693 4.740 0.008 0.000 0.191 363 N C -0.831 174.684 175.510 0.008 0.000 1.161 363 N CA -0.187 52.867 53.050 0.007 0.000 0.863 363 N CB 0.185 38.675 38.487 0.005 0.000 0.980 363 N HN 0.099 8.449 8.380 0.008 0.035 0.458 364 Q N 0.517 120.323 119.800 0.010 0.000 2.441 364 Q HA 0.094 4.439 4.340 0.007 0.000 0.234 364 Q C -0.425 175.586 176.000 0.017 0.000 1.078 364 Q CA -0.813 54.996 55.803 0.011 0.000 0.907 364 Q CB -0.290 28.454 28.738 0.010 0.000 1.269 364 Q HN -0.336 7.739 8.270 0.012 0.202 0.502 365 E N 8.131 128.340 120.200 0.015 0.000 2.077 365 E HA -0.453 3.909 4.350 0.021 0.000 0.193 365 E C 0.943 177.560 176.600 0.029 0.000 0.989 365 E CA 4.350 60.761 56.400 0.019 0.000 0.800 365 E CB -0.145 29.564 29.700 0.014 0.000 0.746 365 E HN -0.001 8.365 8.360 0.011 0.000 0.452 366 N N -0.467 118.248 118.700 0.025 0.000 2.223 366 N HA -0.239 4.525 4.740 0.041 0.000 0.185 366 N C 2.017 177.565 175.510 0.064 0.000 1.016 366 N CA 2.693 55.764 53.050 0.035 0.000 0.863 366 N CB -1.120 37.375 38.487 0.012 0.000 0.983 366 N HN 0.163 8.553 8.380 0.016 0.000 0.429 367 L N 0.741 121.994 121.223 0.050 0.000 2.056 367 L HA -0.325 4.068 4.340 0.087 0.000 0.207 367 L C 1.990 178.925 176.870 0.108 0.000 1.078 367 L CA 3.294 58.180 54.840 0.077 0.000 0.749 367 L CB -0.184 41.901 42.059 0.042 0.000 0.901 367 L HN -0.135 8.004 8.230 0.031 0.110 0.433 368 R N -1.005 119.535 120.500 0.066 0.000 2.075 368 R HA -0.357 4.013 4.340 0.050 0.000 0.232 368 R C 2.566 178.897 176.300 0.051 0.000 1.126 368 R CA 3.895 60.025 56.100 0.051 0.000 0.963 368 R CB -0.245 30.074 30.300 0.032 0.000 0.858 368 R HN -0.235 7.990 8.270 0.050 0.076 0.435 369 R N -2.207 118.328 120.500 0.058 0.000 2.096 369 R HA -0.241 4.118 4.340 0.030 0.000 0.235 369 R C 2.463 178.802 176.300 0.065 0.000 1.127 369 R CA 2.259 58.389 56.100 0.051 0.000 0.968 369 R CB -0.853 29.477 30.300 0.049 0.000 0.861 369 R HN 0.566 8.758 8.270 0.058 0.113 0.440 370 H N 1.145 120.220 119.070 0.008 0.000 2.321 370 H HA -0.242 4.320 4.556 0.009 0.000 0.300 370 H C 1.752 177.086 175.328 0.010 0.000 1.087 370 H CA 3.613 59.666 56.048 0.010 0.000 1.319 370 H CB 0.027 29.796 29.762 0.011 0.000 1.379 370 H HN 0.059 8.265 8.280 0.191 0.189 0.501 371 A N -2.012 120.793 122.820 -0.025 0.000 1.902 371 A HA -0.456 3.773 4.320 -0.152 0.000 0.217 371 A C 1.650 179.184 177.584 -0.083 0.000 1.181 371 A CA 3.637 55.631 52.037 -0.073 0.000 0.623 371 A CB -0.577 18.435 19.000 0.020 0.000 0.818 371 A HN 0.476 8.588 8.150 0.118 0.109 0.443 372 N N -2.439 116.236 118.700 -0.041 0.000 2.244 372 N HA -0.308 4.418 4.740 -0.022 0.000 0.183 372 N C 2.114 177.594 175.510 -0.050 0.000 1.016 372 N CA 3.324 56.356 53.050 -0.030 0.000 0.866 372 N CB 0.142 38.625 38.487 -0.007 0.000 0.980 372 N HN 0.126 8.313 8.380 -0.012 0.186 0.430 373 K N 0.748 121.099 120.400 -0.081 0.000 2.097 373 K HA -0.302 3.990 4.320 -0.047 0.000 0.206 373 K C 2.292 178.824 176.600 -0.113 0.000 1.049 373 K CA 3.240 59.475 56.287 -0.086 0.000 0.933 373 K CB -0.144 32.302 32.500 -0.089 0.000 0.717 373 K HN -0.087 7.895 8.250 -0.084 0.218 0.442 374 L N -0.845 120.271 121.223 -0.179 0.000 2.093 374 L HA -0.334 3.925 4.340 -0.136 0.000 0.208 374 L C 2.045 178.874 176.870 -0.069 0.000 1.085 374 L CA 3.212 57.964 54.840 -0.147 0.000 0.755 374 L CB -0.106 41.840 42.059 -0.189 0.000 0.904 374 L HN -0.315 7.665 8.230 -0.238 0.107 0.435 375 L N -1.101 120.093 121.223 -0.050 0.000 2.046 375 L HA -0.516 3.829 4.340 0.010 0.000 0.208 375 L C 2.364 179.239 176.870 0.008 0.000 1.077 375 L CA 3.754 58.590 54.840 -0.007 0.000 0.747 375 L CB -0.719 41.339 42.059 -0.003 0.000 0.896 375 L HN 0.194 8.304 8.230 -0.068 0.080 0.432 376 S N -0.182 115.513 115.700 -0.008 0.000 2.368 376 S HA -0.306 4.172 4.470 0.013 0.000 0.224 376 S C 2.202 176.804 174.600 0.004 0.000 1.029 376 S CA 3.848 62.049 58.200 0.001 0.000 0.988 376 S CB 0.105 63.300 63.200 -0.008 0.000 0.838 376 S HN 0.103 8.215 8.310 -0.025 0.182 0.462 377 L N 1.699 122.912 121.223 -0.016 0.000 2.083 377 L HA -0.284 4.047 4.340 -0.015 0.000 0.209 377 L C 0.887 177.750 176.870 -0.012 0.000 1.083 377 L CA 3.059 57.886 54.840 -0.021 0.000 0.752 377 L CB -0.081 41.951 42.059 -0.045 0.000 0.899 377 L HN 0.176 8.210 8.230 -0.033 0.176 0.433 378 K N -0.843 119.554 120.400 -0.004 0.000 2.057 378 K HA -0.448 3.833 4.320 -0.064 0.000 0.207 378 K C 2.136 178.803 176.600 0.112 0.000 1.049 378 K CA 3.804 60.095 56.287 0.006 0.000 0.931 378 K CB -0.258 32.265 32.500 0.038 0.000 0.714 378 K HN 0.293 8.340 8.250 -0.009 0.197 0.440 379 K N -0.981 119.502 120.400 0.138 0.000 2.057 379 K HA -0.268 4.231 4.320 0.298 0.000 0.206 379 K C 2.534 179.212 176.600 0.130 0.000 1.050 379 K CA 2.352 58.742 56.287 0.172 0.000 0.935 379 K CB -0.464 32.086 32.500 0.085 0.000 0.715 379 K HN -0.356 7.852 8.250 0.085 0.093 0.439 380 R N -1.154 119.385 120.500 0.065 0.000 2.073 380 R HA -0.259 4.105 4.340 0.041 0.000 0.234 380 R C 2.404 178.726 176.300 0.037 0.000 1.134 380 R CA 2.737 58.861 56.100 0.039 0.000 0.952 380 R CB -0.218 30.089 30.300 0.013 0.000 0.850 380 R HN -0.048 8.172 8.270 0.047 0.079 0.433 381 A N -1.697 121.131 122.820 0.012 0.000 1.969 381 A HA -0.154 4.153 4.320 -0.020 0.000 0.218 381 A C 1.734 179.315 177.584 -0.005 0.000 1.169 381 A CA 2.240 54.260 52.037 -0.028 0.000 0.635 381 A CB -0.666 18.280 19.000 -0.090 0.000 0.810 381 A HN 0.026 8.179 8.150 0.005 0.000 0.445 382 Y N -2.065 118.233 120.300 -0.004 0.000 2.181 382 Y HA -0.316 4.235 4.550 0.001 0.000 0.288 382 Y C 1.639 177.536 175.900 -0.004 0.000 1.146 382 Y CA 3.045 61.144 58.100 -0.002 0.000 1.164 382 Y CB -0.042 38.417 38.460 -0.002 0.000 0.982 382 Y HN -0.371 7.887 8.280 0.128 0.099 0.515 383 E N -3.604 116.697 120.200 0.169 0.000 2.299 383 E HA -0.103 4.299 4.350 0.086 0.000 0.193 383 E C 0.776 177.409 176.600 0.055 0.000 0.998 383 E CA 0.682 57.135 56.400 0.089 0.000 0.851 383 E CB 0.746 30.481 29.700 0.058 0.000 0.795 383 E HN -0.634 7.817 8.360 0.165 0.009 0.492 384 L N 1.978 123.227 121.223 0.045 0.000 2.500 384 L HA 0.012 4.361 4.340 0.015 0.000 0.272 384 L C -2.593 174.285 176.870 0.014 0.000 1.149 384 L CA -1.378 53.473 54.840 0.018 0.000 0.897 384 L CB 0.521 42.582 42.059 0.003 0.000 1.178 384 L HN -0.716 7.386 8.230 0.055 0.160 0.473 385 P HA 0.000 4.425 4.420 0.008 0.000 0.000 385 P CA 0.000 63.102 63.100 0.003 0.000 0.000 385 P CB 0.000 31.702 31.700 0.004 0.000 0.000