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 1bmp_1_A DATA FIRST_RESID 36 DATA SEQUENCE QAcKKHELYV SFRDLGWQDW IIAPEGYAAY YcEGEcAFPL NSYMNATNHA DATA SEQUENCE IVQTLVHFIN PETVPKPCcA PTQLNAISVL YFDDSSNVIL KKYRNMVVRA DATA SEQUENCE cGcH 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 36 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 36 Q C 0.000 176.032 176.000 0.053 0.000 1.003 36 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 36 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 37 A N 0.559 123.405 122.820 0.043 0.000 2.492 37 A HA 0.172 4.492 4.320 -0.001 0.000 0.236 37 A C 0.419 178.030 177.584 0.045 0.000 1.078 37 A CA 0.186 52.245 52.037 0.035 0.000 0.773 37 A CB 0.229 19.245 19.000 0.027 0.000 1.023 37 A HN 0.500 8.650 8.150 -0.000 0.000 0.504 38 c N 2.287 120.908 118.600 0.036 0.000 2.651 38 c HA 0.531 5.100 4.570 -0.001 0.000 0.410 38 c C 0.314 174.420 174.090 0.027 0.000 1.372 38 c CA -0.079 56.277 56.329 0.045 0.000 1.707 38 c CB -2.012 40.517 42.510 0.032 0.000 2.501 38 c HN 0.849 9.079 8.230 -0.000 0.000 0.598 39 K N 4.114 124.534 120.400 0.033 0.000 2.579 39 K HA 0.454 4.773 4.320 -0.001 0.000 0.284 39 K C -1.566 174.974 176.600 -0.101 0.000 0.990 39 K CA -0.924 55.316 56.287 -0.078 0.000 0.880 39 K CB 0.980 33.368 32.500 -0.185 0.000 1.488 39 K HN 0.590 8.840 8.250 -0.000 0.000 0.425 40 K N 1.442 121.730 120.400 -0.186 0.000 2.218 40 K HA 0.193 4.513 4.320 -0.001 0.000 0.276 40 K C -0.907 175.477 176.600 -0.360 0.000 1.022 40 K CA -0.357 55.833 56.287 -0.160 0.000 0.946 40 K CB 0.561 32.958 32.500 -0.172 0.000 1.000 40 K HN 0.627 8.877 8.250 -0.000 0.000 0.468 41 H N 1.823 120.723 119.070 -0.284 0.000 2.834 41 H HA 0.211 4.767 4.556 -0.001 0.000 0.369 41 H C -0.639 174.727 175.328 0.062 0.000 1.174 41 H CA -0.957 54.939 56.048 -0.255 0.000 1.165 41 H CB 1.574 30.916 29.762 -0.698 0.000 1.820 41 H HN 0.620 8.900 8.280 -0.000 0.000 0.558 42 E N 1.331 121.713 120.200 0.303 0.000 2.331 42 E HA 0.330 4.680 4.350 -0.001 0.000 0.272 42 E C -0.877 175.888 176.600 0.275 0.000 1.036 42 E CA -0.583 55.992 56.400 0.292 0.000 0.864 42 E CB 1.777 31.597 29.700 0.200 0.000 1.035 42 E HN 0.123 8.483 8.360 -0.000 0.000 0.408 43 L N 3.429 124.685 121.223 0.055 0.000 2.588 43 L HA 0.283 4.622 4.340 -0.001 0.000 0.263 43 L C -2.109 174.642 176.870 -0.197 0.000 0.935 43 L CA -0.676 54.163 54.840 -0.002 0.000 0.891 43 L CB 1.545 43.646 42.059 0.069 0.000 1.318 43 L HN 0.493 8.723 8.230 -0.000 0.000 0.409 44 Y N 5.069 125.200 120.300 -0.282 0.000 2.328 44 Y HA 0.729 5.278 4.550 -0.000 0.000 0.336 44 Y C -1.162 174.493 175.900 -0.408 0.000 0.960 44 Y CA -0.992 56.892 58.100 -0.360 0.000 1.134 44 Y CB 1.666 39.968 38.460 -0.263 0.000 1.166 44 Y HN 0.357 8.637 8.280 -0.000 0.000 0.464 45 V N 5.396 124.786 119.914 -0.874 0.000 2.364 45 V HA 0.300 4.420 4.120 -0.001 0.000 0.272 45 V C 0.077 175.795 176.094 -0.627 0.000 1.036 45 V CA -0.621 61.256 62.300 -0.706 0.000 0.880 45 V CB 1.162 32.453 31.823 -0.886 0.000 0.991 45 V HN 0.813 9.003 8.190 -0.000 0.000 0.460 46 S N 3.939 119.521 115.700 -0.198 0.000 2.411 46 S HA 0.395 4.864 4.470 -0.001 0.000 0.294 46 S C 0.978 175.515 174.600 -0.105 0.000 1.115 46 S CA -0.576 57.586 58.200 -0.064 0.000 1.071 46 S CB -0.009 63.215 63.200 0.040 0.000 0.967 46 S HN 0.497 8.807 8.310 -0.000 0.000 0.488 47 F N 3.636 123.611 119.950 0.042 0.000 2.176 47 F HA -0.170 4.357 4.527 -0.001 0.000 0.301 47 F C 2.373 178.161 175.800 -0.019 0.000 1.071 47 F CA 1.322 59.355 58.000 0.055 0.000 1.289 47 F CB -0.491 38.658 39.000 0.248 0.000 1.028 47 F HN 0.593 8.893 8.300 -0.000 0.000 0.494 48 R N 0.265 120.858 120.500 0.155 0.000 2.096 48 R HA -0.199 4.140 4.340 -0.001 0.000 0.240 48 R C 1.905 178.193 176.300 -0.020 0.000 1.139 48 R CA 1.850 57.985 56.100 0.058 0.000 0.952 48 R CB -0.612 29.713 30.300 0.042 0.000 0.854 48 R HN 0.259 8.529 8.270 -0.000 0.000 0.436 49 D N 0.500 120.866 120.400 -0.058 0.000 2.123 49 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 49 D C 1.834 178.035 176.300 -0.165 0.000 0.992 49 D CA 1.158 55.094 54.000 -0.107 0.000 0.833 49 D CB -0.165 40.559 40.800 -0.127 0.000 0.954 49 D HN 0.246 8.616 8.370 -0.000 0.000 0.455 50 L N -0.777 120.294 121.223 -0.254 0.000 2.492 50 L HA 0.122 4.461 4.340 -0.001 0.000 0.223 50 L C 1.752 178.396 176.870 -0.378 0.000 1.132 50 L CA 0.671 55.226 54.840 -0.475 0.000 0.850 50 L CB -0.073 41.385 42.059 -1.002 0.000 0.966 50 L HN 0.218 8.448 8.230 -0.000 0.000 0.454 51 G N -1.366 107.326 108.800 -0.180 0.000 2.234 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G C 0.290 175.169 174.900 -0.035 0.000 0.997 51 G CA -0.020 45.029 45.100 -0.085 0.000 0.623 51 G HN 0.288 8.578 8.290 -0.000 0.000 0.514 52 W N 3.232 124.514 121.300 -0.029 0.000 3.124 52 W HA 0.129 4.789 4.660 -0.000 0.000 0.248 52 W C 2.085 178.560 176.519 -0.074 0.000 1.323 52 W CA 0.573 57.892 57.345 -0.044 0.000 1.450 52 W CB -1.305 28.318 29.460 0.272 0.000 1.108 52 W HN 0.687 8.867 8.180 -0.000 0.000 0.717 53 Q N 0.617 120.457 119.800 0.068 0.000 2.197 53 Q HA -0.239 4.101 4.340 -0.001 0.000 0.207 53 Q C 1.095 177.128 176.000 0.054 0.000 0.984 53 Q CA 2.148 58.002 55.803 0.083 0.000 0.869 53 Q CB -0.513 28.234 28.738 0.015 0.000 0.906 53 Q HN 0.370 8.640 8.270 -0.000 0.000 0.426 54 D N 0.134 120.468 120.400 -0.110 0.000 2.320 54 D HA -0.115 4.525 4.640 -0.001 0.000 0.228 54 D C 1.856 178.236 176.300 0.133 0.000 0.978 54 D CA 0.558 54.497 54.000 -0.102 0.000 0.905 54 D CB -1.000 39.610 40.800 -0.317 0.000 1.051 54 D HN 0.378 8.748 8.370 -0.000 0.000 0.471 55 W N 0.599 122.000 121.300 0.168 0.000 2.402 55 W HA 0.117 4.777 4.660 -0.000 0.000 0.286 55 W C 0.063 176.653 176.519 0.119 0.000 1.221 55 W CA -0.574 56.894 57.345 0.205 0.000 1.257 55 W CB -0.560 28.997 29.460 0.163 0.000 1.120 55 W HN -0.066 8.114 8.180 -0.000 0.000 0.551 56 I N 1.465 122.243 120.570 0.347 0.000 2.363 56 I HA -0.023 4.147 4.170 -0.001 0.000 0.292 56 I C 1.505 177.657 176.117 0.059 0.000 1.075 56 I CA -0.701 60.690 61.300 0.151 0.000 1.333 56 I CB -0.075 37.953 38.000 0.047 0.000 1.415 56 I HN -0.136 8.074 8.210 -0.000 0.000 0.502 57 I N 4.533 125.021 120.570 -0.137 0.000 2.099 57 I HA -0.155 4.015 4.170 -0.001 0.000 0.239 57 I C 1.132 177.265 176.117 0.028 0.000 1.066 57 I CA 1.190 62.398 61.300 -0.154 0.000 1.324 57 I CB -0.137 37.662 38.000 -0.334 0.000 1.037 57 I HN 0.672 8.882 8.210 -0.000 0.000 0.401 58 A N -0.252 122.605 122.820 0.062 0.000 2.572 58 A HA 0.639 4.959 4.320 -0.001 0.000 0.295 58 A C -2.554 175.157 177.584 0.212 0.000 1.072 58 A CA -1.187 50.932 52.037 0.137 0.000 0.691 58 A CB 0.984 20.037 19.000 0.089 0.000 1.291 58 A HN -0.111 8.039 8.150 -0.000 0.000 0.404 59 P HA 0.096 4.516 4.420 -0.000 0.000 0.275 59 P C 0.613 178.165 177.300 0.421 0.000 1.270 59 P CA 0.102 63.381 63.100 0.297 0.000 0.791 59 P CB 0.637 32.479 31.700 0.237 0.000 1.089 60 E N -0.173 120.198 120.200 0.285 0.000 2.017 60 E HA -0.058 4.291 4.350 -0.001 0.000 0.193 60 E C 0.854 177.520 176.600 0.110 0.000 0.997 60 E CA 1.431 58.000 56.400 0.282 0.000 0.804 60 E CB -0.534 29.281 29.700 0.191 0.000 0.757 60 E HN 0.629 8.989 8.360 -0.000 0.000 0.448 61 G N -1.551 107.156 108.800 -0.155 0.000 2.911 61 G HA2 0.487 4.446 3.960 -0.001 0.000 0.299 61 G HA3 0.487 4.446 3.960 -0.001 0.000 0.299 61 G C -1.534 172.996 174.900 -0.618 0.000 1.283 61 G CA -0.275 44.345 45.100 -0.799 0.000 0.805 61 G HN 0.361 8.651 8.290 -0.000 0.000 0.548 62 Y N -3.027 116.527 120.300 -1.244 0.000 2.725 62 Y HA 0.769 5.319 4.550 -0.000 0.000 0.333 62 Y C -0.325 175.021 175.900 -0.924 0.000 1.242 62 Y CA -1.450 56.164 58.100 -0.810 0.000 1.059 62 Y CB 1.099 39.342 38.460 -0.361 0.000 1.306 62 Y HN 0.998 9.278 8.280 -0.000 0.000 0.454 63 A N 0.795 123.407 122.820 -0.347 0.000 2.343 63 A HA 0.677 4.997 4.320 -0.001 0.000 0.305 63 A C 0.598 177.981 177.584 -0.334 0.000 1.308 63 A CA 0.046 51.792 52.037 -0.485 0.000 0.949 63 A CB -0.248 18.528 19.000 -0.372 0.000 1.148 63 A HN 1.393 9.543 8.150 -0.000 0.000 0.545 64 A N 3.057 125.593 122.820 -0.474 0.000 2.014 64 A HA 0.512 4.832 4.320 -0.001 0.000 0.210 64 A C 0.439 178.081 177.584 0.097 0.000 1.188 64 A CA 0.498 52.484 52.037 -0.085 0.000 0.731 64 A CB -0.429 18.431 19.000 -0.234 0.000 0.858 64 A HN 1.134 9.284 8.150 -0.000 0.000 0.464 65 Y N -2.845 117.506 120.300 0.084 0.000 2.500 65 Y HA -0.083 4.466 4.550 -0.001 0.000 0.064 65 Y C -0.217 175.840 175.900 0.261 0.000 1.696 65 Y CA 0.837 59.028 58.100 0.151 0.000 1.423 65 Y CB -1.285 37.225 38.460 0.083 0.000 2.068 65 Y HN 0.978 9.258 8.280 -0.000 0.000 0.253 66 Y N -2.770 117.674 120.300 0.239 0.000 2.565 66 Y HA 0.679 5.229 4.550 -0.001 0.000 0.330 66 Y C -1.217 174.791 175.900 0.180 0.000 1.150 66 Y CA -2.143 56.043 58.100 0.143 0.000 1.055 66 Y CB 0.648 39.144 38.460 0.061 0.000 1.337 66 Y HN 0.811 9.091 8.280 -0.000 0.000 0.457 67 c N 3.206 121.864 118.600 0.096 0.000 2.415 67 c HA 0.681 5.250 4.570 -0.001 0.000 0.369 67 c C -0.064 174.028 174.090 0.004 0.000 1.279 67 c CA 0.050 56.400 56.329 0.036 0.000 1.886 67 c CB -0.323 42.224 42.510 0.061 0.000 2.468 67 c HN 0.833 9.063 8.230 -0.000 0.000 0.553 68 E N 0.900 121.087 120.200 -0.022 0.000 2.392 68 E HA 0.621 4.970 4.350 -0.001 0.000 0.279 68 E C -0.331 176.326 176.600 0.094 0.000 0.964 68 E CA -0.158 56.202 56.400 -0.067 0.000 0.777 68 E CB 2.380 31.869 29.700 -0.352 0.000 1.249 68 E HN 1.042 9.402 8.360 -0.000 0.000 0.449 69 G N 1.864 110.694 108.800 0.050 0.000 2.369 69 G HA2 0.005 3.964 3.960 -0.001 0.000 0.295 69 G HA3 0.005 3.964 3.960 -0.001 0.000 0.295 69 G C -1.525 173.396 174.900 0.034 0.000 1.298 69 G CA -0.828 44.314 45.100 0.070 0.000 0.940 69 G HN 0.482 8.772 8.290 -0.000 0.000 0.536 70 E N -1.412 118.804 120.200 0.028 0.000 2.214 70 E HA 0.565 4.915 4.350 -0.001 0.000 0.274 70 E C -0.756 175.839 176.600 -0.009 0.000 0.977 70 E CA -0.679 55.725 56.400 0.006 0.000 0.827 70 E CB 1.525 31.231 29.700 0.010 0.000 1.130 70 E HN 0.539 8.899 8.360 -0.000 0.000 0.394 71 c N 3.826 122.403 118.600 -0.038 0.000 2.242 71 c HA 0.805 5.374 4.570 -0.001 0.000 0.317 71 c C -0.261 173.746 174.090 -0.140 0.000 1.087 71 c CA -0.249 56.035 56.329 -0.075 0.000 1.535 71 c CB -1.054 41.413 42.510 -0.072 0.000 1.893 71 c HN 0.613 8.843 8.230 -0.000 0.000 0.426 72 A N 2.008 124.745 122.820 -0.139 0.000 2.610 72 A HA 0.842 5.161 4.320 -0.001 0.000 0.291 72 A C -0.992 176.515 177.584 -0.128 0.000 1.086 72 A CA -0.569 51.349 52.037 -0.197 0.000 0.677 72 A CB 0.503 19.476 19.000 -0.046 0.000 1.278 72 A HN 0.443 8.593 8.150 -0.000 0.000 0.414 73 F N 1.097 121.064 119.950 0.027 0.000 2.538 73 F HA 0.413 4.939 4.527 -0.001 0.000 0.371 73 F C -1.857 173.946 175.800 0.005 0.000 1.087 73 F CA -0.908 57.091 58.000 -0.003 0.000 1.250 73 F CB -0.102 38.873 39.000 -0.041 0.000 1.110 73 F HN 0.181 8.481 8.300 -0.000 0.000 0.570 74 P HA 0.193 4.613 4.420 -0.000 0.000 0.287 74 P C -0.602 176.777 177.300 0.132 0.000 1.294 74 P CA -0.399 62.798 63.100 0.163 0.000 0.776 74 P CB 0.926 32.674 31.700 0.081 0.000 0.889 75 L N 4.437 125.769 121.223 0.181 0.000 2.399 75 L HA 0.141 4.480 4.340 -0.001 0.000 0.257 75 L C 0.670 177.584 176.870 0.073 0.000 1.236 75 L CA -0.001 54.891 54.840 0.087 0.000 1.144 75 L CB -1.591 40.514 42.059 0.077 0.000 1.379 75 L HN 0.325 8.555 8.230 -0.000 0.000 0.414 76 N N 0.005 118.738 118.700 0.054 0.000 2.344 76 N HA -0.058 4.682 4.740 -0.001 0.000 0.236 76 N C 1.059 176.595 175.510 0.043 0.000 1.279 76 N CA 0.543 53.613 53.050 0.034 0.000 0.882 76 N CB 0.547 39.050 38.487 0.026 0.000 1.110 76 N HN 0.504 8.884 8.380 -0.000 0.000 0.436 77 S N 0.418 116.130 115.700 0.020 0.000 2.371 77 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 77 S C 0.972 175.696 174.600 0.207 0.000 1.029 77 S CA 0.709 58.938 58.200 0.048 0.000 0.978 77 S CB -0.301 62.867 63.200 -0.054 0.000 0.833 77 S HN 0.554 8.864 8.310 -0.000 0.000 0.466 78 Y N 1.616 121.914 120.300 -0.004 0.000 3.007 78 Y HA 0.537 5.087 4.550 -0.001 0.000 0.390 78 Y C 0.855 176.749 175.900 -0.009 0.000 1.065 78 Y CA -0.827 57.268 58.100 -0.008 0.000 1.845 78 Y CB -0.765 37.688 38.460 -0.012 0.000 1.828 78 Y HN 0.456 8.736 8.280 -0.000 0.000 0.458 79 M N -0.193 119.501 119.600 0.155 0.000 2.439 79 M HA 0.129 4.609 4.480 -0.001 0.000 0.435 79 M C -0.130 176.205 176.300 0.058 0.000 1.072 79 M CA 0.012 55.358 55.300 0.077 0.000 0.953 79 M CB 0.519 33.153 32.600 0.057 0.000 1.896 79 M HN 0.122 8.412 8.290 -0.000 0.000 0.632 80 N N 2.622 121.371 118.700 0.080 0.000 2.726 80 N HA -0.181 4.559 4.740 -0.001 0.000 0.307 80 N C -1.235 174.249 175.510 -0.043 0.000 1.207 80 N CA 1.309 54.389 53.050 0.050 0.000 0.728 80 N CB -0.030 38.508 38.487 0.085 0.000 1.017 80 N HN 0.522 8.902 8.380 -0.000 0.000 0.559 81 A N 3.230 126.003 122.820 -0.077 0.000 2.350 81 A HA 0.666 4.985 4.320 -0.001 0.000 0.324 81 A C 0.643 178.109 177.584 -0.196 0.000 1.118 81 A CA -0.053 51.891 52.037 -0.155 0.000 0.783 81 A CB 1.077 20.037 19.000 -0.067 0.000 1.236 81 A HN 0.748 8.898 8.150 -0.000 0.000 0.457 82 T N -0.054 114.324 114.554 -0.294 0.000 2.770 82 T HA 0.200 4.549 4.350 -0.001 0.000 0.281 82 T C 0.896 175.574 174.700 -0.037 0.000 0.981 82 T CA -0.276 61.729 62.100 -0.159 0.000 0.955 82 T CB 0.305 69.084 68.868 -0.148 0.000 1.060 82 T HN 0.462 8.702 8.240 -0.000 0.000 0.531 83 N N 0.111 118.819 118.700 0.013 0.000 2.080 83 N HA -0.146 4.593 4.740 -0.001 0.000 0.189 83 N C 1.762 177.307 175.510 0.057 0.000 1.036 83 N CA 1.259 54.331 53.050 0.036 0.000 0.846 83 N CB -1.004 37.507 38.487 0.041 0.000 1.015 83 N HN 0.738 9.118 8.380 -0.000 0.000 0.423 84 H N 1.019 120.086 119.070 -0.005 0.000 2.394 84 H HA -0.096 4.460 4.556 -0.001 0.000 0.297 84 H C 1.622 176.948 175.328 -0.004 0.000 1.113 84 H CA 1.768 57.819 56.048 0.005 0.000 1.277 84 H CB -0.037 29.732 29.762 0.012 0.000 1.370 84 H HN 0.204 8.484 8.280 -0.000 0.000 0.506 85 A N 0.819 123.713 122.820 0.124 0.000 1.902 85 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 85 A C 2.854 180.425 177.584 -0.021 0.000 1.181 85 A CA 1.465 53.527 52.037 0.043 0.000 0.623 85 A CB -0.699 18.280 19.000 -0.035 0.000 0.818 85 A HN 0.428 8.578 8.150 -0.000 0.000 0.443 86 I N -0.936 119.638 120.570 0.006 0.000 2.133 86 I HA -0.200 3.970 4.170 -0.001 0.000 0.238 86 I C 2.399 178.566 176.117 0.084 0.000 1.074 86 I CA 1.088 62.430 61.300 0.070 0.000 1.342 86 I CB -0.543 37.532 38.000 0.125 0.000 1.053 86 I HN 0.148 8.358 8.210 -0.000 0.000 0.404 87 V N 1.028 120.950 119.914 0.014 0.000 2.233 87 V HA -0.416 3.704 4.120 -0.001 0.000 0.252 87 V C 2.614 178.697 176.094 -0.018 0.000 1.063 87 V CA 2.717 65.004 62.300 -0.021 0.000 1.032 87 V CB -0.821 30.925 31.823 -0.127 0.000 0.645 87 V HN 0.619 8.809 8.190 -0.000 0.000 0.446 88 Q N -0.795 118.941 119.800 -0.107 0.000 2.084 88 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 88 Q C 2.065 178.076 176.000 0.018 0.000 0.978 88 Q CA 2.426 58.196 55.803 -0.054 0.000 0.844 88 Q CB -0.422 28.290 28.738 -0.043 0.000 0.898 88 Q HN 0.606 8.876 8.270 -0.000 0.000 0.426 89 T N 1.177 115.700 114.554 -0.052 0.000 2.849 89 T HA -0.131 4.218 4.350 -0.001 0.000 0.270 89 T C 1.568 176.314 174.700 0.076 0.000 1.066 89 T CA 1.273 63.270 62.100 -0.172 0.000 1.130 89 T CB -0.136 68.345 68.868 -0.644 0.000 0.864 89 T HN 0.317 8.557 8.240 -0.000 0.000 0.481 90 L N 0.605 121.980 121.223 0.253 0.000 2.121 90 L HA 0.154 4.493 4.340 -0.001 0.000 0.200 90 L C 2.411 179.500 176.870 0.364 0.000 1.077 90 L CA 1.138 56.241 54.840 0.438 0.000 0.766 90 L CB -0.764 41.489 42.059 0.323 0.000 0.931 90 L HN -0.015 8.215 8.230 -0.000 0.000 0.452 91 V N 0.502 120.548 119.914 0.220 0.000 2.277 91 V HA -0.431 3.688 4.120 -0.001 0.000 0.253 91 V C 2.592 178.803 176.094 0.195 0.000 1.067 91 V CA 2.345 64.747 62.300 0.170 0.000 1.047 91 V CB -1.192 30.689 31.823 0.095 0.000 0.649 91 V HN 0.760 8.950 8.190 -0.000 0.000 0.447 92 H N 0.118 119.263 119.070 0.125 0.000 2.252 92 H HA -0.295 4.261 4.556 -0.001 0.000 0.292 92 H C 1.981 177.386 175.328 0.128 0.000 1.082 92 H CA 2.625 58.732 56.048 0.098 0.000 1.229 92 H CB -0.717 29.090 29.762 0.074 0.000 1.353 92 H HN 0.430 8.710 8.280 -0.000 0.000 0.488 93 F N 0.458 120.402 119.950 -0.010 0.000 2.154 93 F HA -0.179 4.348 4.527 -0.001 0.000 0.301 93 F C 2.227 177.993 175.800 -0.056 0.000 1.087 93 F CA 1.725 59.702 58.000 -0.038 0.000 1.274 93 F CB -0.776 38.330 39.000 0.177 0.000 1.009 93 F HN 0.288 8.588 8.300 -0.000 0.000 0.485 94 I N -0.262 120.285 120.570 -0.038 0.000 2.439 94 I HA -0.194 3.975 4.170 -0.001 0.000 0.251 94 I C 0.275 176.260 176.117 -0.219 0.000 1.139 94 I CA 1.167 62.360 61.300 -0.178 0.000 1.438 94 I CB -0.234 37.815 38.000 0.082 0.000 1.085 94 I HN 0.174 8.384 8.210 -0.000 0.000 0.427 95 N N -0.791 117.811 118.700 -0.164 0.000 2.824 95 N HA 0.151 4.890 4.740 -0.001 0.000 0.224 95 N C -2.177 173.264 175.510 -0.115 0.000 1.418 95 N CA -0.956 52.023 53.050 -0.118 0.000 0.743 95 N CB 1.096 39.558 38.487 -0.042 0.000 1.395 95 N HN -0.213 8.167 8.380 -0.000 0.000 0.548 96 P HA -0.156 4.264 4.420 -0.000 0.000 0.213 96 P C 1.076 178.392 177.300 0.027 0.000 1.170 96 P CA 1.409 64.372 63.100 -0.229 0.000 0.902 96 P CB 0.459 32.025 31.700 -0.223 0.000 0.789 97 E N -0.774 119.421 120.200 -0.008 0.000 2.169 97 E HA -0.193 4.157 4.350 -0.001 0.000 0.202 97 E C 1.905 178.530 176.600 0.042 0.000 1.016 97 E CA 1.659 58.071 56.400 0.020 0.000 0.817 97 E CB -1.815 27.884 29.700 -0.002 0.000 0.736 97 E HN 0.325 8.685 8.360 -0.000 0.000 0.462 98 T N 0.550 115.128 114.554 0.040 0.000 2.746 98 T HA 0.007 4.357 4.350 -0.001 0.000 0.267 98 T C 0.950 175.698 174.700 0.080 0.000 1.039 98 T CA 1.017 63.147 62.100 0.050 0.000 1.142 98 T CB 0.192 69.084 68.868 0.040 0.000 0.866 98 T HN -0.041 8.199 8.240 -0.000 0.000 0.444 99 V N 1.212 121.208 119.914 0.137 0.000 3.108 99 V HA 0.363 4.483 4.120 -0.001 0.000 0.287 99 V C -2.692 173.526 176.094 0.207 0.000 1.436 99 V CA -1.903 60.480 62.300 0.138 0.000 1.001 99 V CB 2.881 34.773 31.823 0.115 0.000 1.141 99 V HN -0.024 8.166 8.190 -0.000 0.000 0.443 100 P HA 0.375 4.795 4.420 -0.000 0.000 0.278 100 P C -1.168 175.903 177.300 -0.382 0.000 1.258 100 P CA -0.598 62.389 63.100 -0.189 0.000 0.811 100 P CB 0.598 32.246 31.700 -0.087 0.000 1.063 101 K N 1.064 121.101 120.400 -0.605 0.000 2.336 101 K HA 0.188 4.508 4.320 -0.001 0.000 0.262 101 K C -2.074 174.426 176.600 -0.166 0.000 0.992 101 K CA -1.170 54.894 56.287 -0.371 0.000 0.927 101 K CB -1.100 31.213 32.500 -0.312 0.000 0.956 101 K HN 0.387 8.637 8.250 -0.000 0.000 0.495 102 P HA -0.029 4.391 4.420 -0.000 0.000 0.270 102 P C -0.045 177.236 177.300 -0.033 0.000 1.223 102 P CA -0.538 62.542 63.100 -0.032 0.000 0.785 102 P CB 0.276 31.969 31.700 -0.012 0.000 0.923 103 C N 1.010 120.309 119.300 -0.001 0.000 2.401 103 C HA 0.415 4.875 4.460 -0.001 0.000 0.365 103 C C 0.866 175.874 174.990 0.030 0.000 1.250 103 C CA -1.037 57.985 59.018 0.008 0.000 2.131 103 C CB -0.231 27.515 27.740 0.009 0.000 2.445 103 C HN 0.727 8.957 8.230 -0.000 0.000 0.550 104 c N 5.369 123.986 118.600 0.029 0.000 2.573 104 c HA 0.591 5.160 4.570 -0.001 0.000 0.369 104 c C 0.862 174.982 174.090 0.051 0.000 1.205 104 c CA 0.680 57.037 56.329 0.046 0.000 1.535 104 c CB -2.509 40.025 42.510 0.040 0.000 2.159 104 c HN 1.198 9.428 8.230 -0.000 0.000 0.558 105 A N 8.179 131.033 122.820 0.057 0.000 2.350 105 A HA 0.966 5.286 4.320 -0.001 0.000 0.318 105 A C -2.702 174.890 177.584 0.013 0.000 1.132 105 A CA -1.475 50.581 52.037 0.032 0.000 0.811 105 A CB 1.320 20.326 19.000 0.010 0.000 1.313 105 A HN 0.670 8.820 8.150 -0.000 0.000 0.454 106 P HA 0.165 4.585 4.420 -0.000 0.000 0.280 106 P C 0.482 177.733 177.300 -0.082 0.000 1.244 106 P CA 0.188 63.281 63.100 -0.013 0.000 0.784 106 P CB 1.202 32.915 31.700 0.021 0.000 0.913 107 T N -0.555 113.948 114.554 -0.085 0.000 3.034 107 T HA 0.050 4.400 4.350 -0.001 0.000 0.248 107 T C 0.598 175.245 174.700 -0.090 0.000 1.040 107 T CA 0.235 62.243 62.100 -0.153 0.000 1.107 107 T CB -0.077 68.758 68.868 -0.054 0.000 0.932 107 T HN 0.598 8.838 8.240 -0.000 0.000 0.474 108 Q N 0.684 120.454 119.800 -0.049 0.000 2.305 108 Q HA 0.711 5.050 4.340 -0.001 0.000 0.271 108 Q C -1.661 174.335 176.000 -0.007 0.000 1.046 108 Q CA -1.019 54.767 55.803 -0.029 0.000 0.798 108 Q CB 2.168 30.889 28.738 -0.028 0.000 1.286 108 Q HN 0.263 8.533 8.270 -0.000 0.000 0.435 109 L N 2.034 123.260 121.223 0.004 0.000 2.346 109 L HA 0.579 4.918 4.340 -0.001 0.000 0.274 109 L C -0.375 176.513 176.870 0.029 0.000 1.007 109 L CA -0.796 54.062 54.840 0.030 0.000 0.818 109 L CB 2.069 44.147 42.059 0.032 0.000 1.284 109 L HN 0.730 8.960 8.230 -0.000 0.000 0.424 110 N N 0.811 119.540 118.700 0.048 0.000 2.321 110 N HA 0.586 5.326 4.740 -0.001 0.000 0.299 110 N C -0.753 174.784 175.510 0.044 0.000 1.048 110 N CA -0.368 52.707 53.050 0.042 0.000 0.836 110 N CB 2.530 41.047 38.487 0.051 0.000 1.269 110 N HN 0.709 9.089 8.380 -0.000 0.000 0.486 111 A N 2.282 125.116 122.820 0.024 0.000 2.313 111 A HA 0.557 4.876 4.320 -0.001 0.000 0.261 111 A C 0.119 177.700 177.584 -0.005 0.000 1.090 111 A CA -0.279 51.766 52.037 0.013 0.000 0.807 111 A CB 0.212 19.210 19.000 -0.003 0.000 1.055 111 A HN 0.727 8.877 8.150 -0.000 0.000 0.492 112 I N -2.263 118.293 120.570 -0.022 0.000 3.002 112 I HA 0.765 4.935 4.170 -0.001 0.000 0.310 112 I C -0.535 175.550 176.117 -0.055 0.000 1.087 112 I CA -0.613 60.657 61.300 -0.050 0.000 1.017 112 I CB 2.639 40.544 38.000 -0.160 0.000 1.226 112 I HN 0.377 8.587 8.210 -0.000 0.000 0.443 113 S N 3.688 119.362 115.700 -0.043 0.000 2.519 113 S HA 0.712 5.181 4.470 -0.001 0.000 0.309 113 S C -0.429 174.173 174.600 0.004 0.000 1.100 113 S CA -0.694 57.465 58.200 -0.068 0.000 1.059 113 S CB 1.456 64.620 63.200 -0.060 0.000 1.008 113 S HN 0.901 9.211 8.310 -0.000 0.000 0.478 114 V N 1.438 121.345 119.914 -0.011 0.000 2.628 114 V HA 0.805 4.924 4.120 -0.001 0.000 0.306 114 V C -0.711 175.429 176.094 0.078 0.000 1.045 114 V CA -1.078 61.267 62.300 0.076 0.000 0.905 114 V CB 1.464 33.337 31.823 0.083 0.000 0.997 114 V HN 0.801 8.991 8.190 -0.000 0.000 0.436 115 L N 6.972 128.238 121.223 0.072 0.000 2.264 115 L HA 0.792 5.131 4.340 -0.001 0.000 0.289 115 L C -0.701 176.179 176.870 0.016 0.000 1.044 115 L CA 0.047 54.895 54.840 0.014 0.000 0.807 115 L CB 0.938 42.967 42.059 -0.050 0.000 1.192 115 L HN 0.937 9.167 8.230 -0.000 0.000 0.425 116 Y N 2.594 122.766 120.300 -0.213 0.000 2.644 116 Y HA 0.671 5.220 4.550 -0.001 0.000 0.338 116 Y C -1.588 174.185 175.900 -0.211 0.000 1.119 116 Y CA -2.167 55.779 58.100 -0.257 0.000 1.060 116 Y CB 0.531 38.912 38.460 -0.132 0.000 1.294 116 Y HN 0.338 8.618 8.280 -0.000 0.000 0.472 117 F N 3.584 123.555 119.950 0.035 0.000 2.405 117 F HA 0.228 4.755 4.527 -0.001 0.000 0.358 117 F C 0.764 176.583 175.800 0.031 0.000 1.151 117 F CA -1.146 56.840 58.000 -0.023 0.000 1.161 117 F CB -0.061 38.997 39.000 0.096 0.000 1.245 117 F HN 0.626 8.926 8.300 -0.000 0.000 0.545 118 D N 2.065 122.452 120.400 -0.022 0.000 2.346 118 D HA -0.038 4.602 4.640 -0.001 0.000 0.249 118 D C 0.174 176.544 176.300 0.116 0.000 1.308 118 D CA -0.352 53.692 54.000 0.074 0.000 0.987 118 D CB 0.686 41.468 40.800 -0.030 0.000 1.114 118 D HN 0.288 8.658 8.370 -0.000 0.000 0.529 119 D N -1.346 119.103 120.400 0.082 0.000 2.243 119 D HA -0.080 4.560 4.640 -0.001 0.000 0.237 119 D C 0.809 177.132 176.300 0.037 0.000 1.364 119 D CA 1.171 55.211 54.000 0.066 0.000 0.927 119 D CB 0.395 41.220 40.800 0.043 0.000 1.216 119 D HN 0.568 8.938 8.370 -0.000 0.000 0.517 120 S N -1.574 114.139 115.700 0.021 0.000 2.378 120 S HA -0.295 4.175 4.470 -0.001 0.000 0.240 120 S C 0.790 175.386 174.600 -0.005 0.000 1.229 120 S CA 1.626 59.828 58.200 0.003 0.000 1.607 120 S CB -1.098 62.101 63.200 -0.002 0.000 2.074 120 S HN 0.730 9.040 8.310 -0.000 0.000 0.620 121 S N -0.512 115.191 115.700 0.006 0.000 3.576 121 S HA -0.166 4.304 4.470 -0.001 0.000 0.294 121 S C -0.413 174.202 174.600 0.024 0.000 1.224 121 S CA 0.582 58.773 58.200 -0.015 0.000 0.866 121 S CB -2.103 61.045 63.200 -0.087 0.000 1.017 121 S HN 0.783 9.093 8.310 -0.000 0.000 0.597 122 N N 1.341 120.055 118.700 0.023 0.000 2.497 122 N HA 0.422 5.162 4.740 -0.001 0.000 0.271 122 N C -0.174 175.347 175.510 0.019 0.000 1.142 122 N CA -0.383 52.668 53.050 0.003 0.000 0.965 122 N CB 0.748 39.210 38.487 -0.043 0.000 1.077 122 N HN 0.251 8.631 8.380 -0.000 0.000 0.462 123 V N 3.739 123.676 119.914 0.038 0.000 2.405 123 V HA 0.196 4.315 4.120 -0.001 0.000 0.264 123 V C 0.662 176.628 176.094 -0.213 0.000 1.048 123 V CA -0.383 61.895 62.300 -0.037 0.000 0.966 123 V CB -0.199 31.640 31.823 0.028 0.000 1.015 123 V HN 0.589 8.779 8.190 -0.000 0.000 0.477 124 I N 5.575 125.872 120.570 -0.455 0.000 2.863 124 I HA 0.660 4.830 4.170 -0.001 0.000 0.311 124 I C -1.259 174.640 176.117 -0.364 0.000 1.026 124 I CA -1.108 59.906 61.300 -0.476 0.000 1.077 124 I CB 2.151 39.824 38.000 -0.544 0.000 1.262 124 I HN 0.508 8.718 8.210 -0.000 0.000 0.461 125 L N 5.625 126.731 121.223 -0.195 0.000 2.316 125 L HA 0.506 4.845 4.340 -0.001 0.000 0.280 125 L C -1.049 175.776 176.870 -0.075 0.000 1.006 125 L CA -0.158 54.625 54.840 -0.094 0.000 0.836 125 L CB 0.887 42.895 42.059 -0.085 0.000 1.221 125 L HN 0.532 8.762 8.230 -0.000 0.000 0.418 126 K N 4.112 124.476 120.400 -0.060 0.000 2.164 126 K HA 0.421 4.741 4.320 -0.001 0.000 0.258 126 K C -0.973 175.363 176.600 -0.439 0.000 0.951 126 K CA -0.976 55.140 56.287 -0.285 0.000 0.844 126 K CB 2.352 34.548 32.500 -0.506 0.000 1.099 126 K HN 0.334 8.584 8.250 -0.000 0.000 0.435 127 K N 2.826 122.972 120.400 -0.422 0.000 2.316 127 K HA 0.200 4.520 4.320 -0.001 0.000 0.267 127 K C -1.462 174.887 176.600 -0.418 0.000 1.025 127 K CA -0.419 55.670 56.287 -0.329 0.000 0.896 127 K CB 0.372 32.769 32.500 -0.172 0.000 1.124 127 K HN 0.332 8.582 8.250 -0.000 0.000 0.451 128 Y N 3.049 123.288 120.300 -0.102 0.000 2.327 128 Y HA 0.355 4.905 4.550 -0.000 0.000 0.336 128 Y C 0.623 176.480 175.900 -0.072 0.000 1.035 128 Y CA -0.719 57.318 58.100 -0.105 0.000 1.165 128 Y CB 0.861 39.242 38.460 -0.132 0.000 1.181 128 Y HN 0.325 8.605 8.280 -0.000 0.000 0.494 129 R N 2.496 123.051 120.500 0.091 0.000 2.486 129 R HA 0.251 4.591 4.340 -0.001 0.000 0.286 129 R C -0.121 176.218 176.300 0.064 0.000 0.999 129 R CA -0.425 55.703 56.100 0.047 0.000 0.993 129 R CB 0.746 31.057 30.300 0.019 0.000 1.084 129 R HN 0.801 9.071 8.270 -0.000 0.000 0.487 130 N N 1.786 120.517 118.700 0.053 0.000 2.816 130 N HA -0.152 4.588 4.740 -0.001 0.000 0.247 130 N C 0.410 175.973 175.510 0.088 0.000 1.100 130 N CA 0.624 53.709 53.050 0.059 0.000 0.687 130 N CB -0.467 38.048 38.487 0.047 0.000 1.003 130 N HN 0.517 8.897 8.380 -0.000 0.000 0.554 131 M N -1.378 118.281 119.600 0.098 0.000 2.691 131 M HA 0.174 4.653 4.480 -0.001 0.000 0.261 131 M C 0.777 177.218 176.300 0.235 0.000 1.227 131 M CA 0.810 56.195 55.300 0.141 0.000 1.197 131 M CB 0.067 32.679 32.600 0.021 0.000 1.294 131 M HN -0.061 8.229 8.290 -0.000 0.000 0.508 132 V N 1.186 121.216 119.914 0.195 0.000 2.567 132 V HA 0.287 4.406 4.120 -0.001 0.000 0.289 132 V C 0.243 176.459 176.094 0.204 0.000 1.049 132 V CA -0.798 61.658 62.300 0.260 0.000 0.969 132 V CB 2.138 34.108 31.823 0.246 0.000 0.995 132 V HN -0.048 8.142 8.190 -0.000 0.000 0.471 133 V N 4.731 124.798 119.914 0.255 0.000 2.439 133 V HA 0.385 4.504 4.120 -0.001 0.000 0.282 133 V C 0.917 177.055 176.094 0.073 0.000 1.039 133 V CA -0.221 62.172 62.300 0.155 0.000 0.913 133 V CB 1.500 33.427 31.823 0.174 0.000 0.983 133 V HN 0.836 9.026 8.190 -0.000 0.000 0.460 134 R N 3.365 123.863 120.500 -0.003 0.000 2.167 134 R HA 0.531 4.870 4.340 -0.001 0.000 0.201 134 R C 0.161 176.386 176.300 -0.126 0.000 1.024 134 R CA 0.953 57.006 56.100 -0.079 0.000 1.053 134 R CB 0.502 30.776 30.300 -0.044 0.000 0.987 134 R HN 0.777 9.047 8.270 -0.000 0.000 0.493 135 A N -1.084 121.687 122.820 -0.081 0.000 2.566 135 A HA 0.571 4.891 4.320 -0.001 0.000 0.297 135 A C -1.071 176.488 177.584 -0.042 0.000 1.059 135 A CA -0.757 51.230 52.037 -0.083 0.000 0.691 135 A CB 0.775 19.723 19.000 -0.087 0.000 1.282 135 A HN 0.162 8.312 8.150 -0.000 0.000 0.401 136 c N 0.280 118.859 118.600 -0.036 0.000 2.401 136 c HA 1.058 5.627 4.570 -0.001 0.000 0.356 136 c C 0.961 175.076 174.090 0.041 0.000 1.192 136 c CA 0.601 56.933 56.329 0.004 0.000 2.028 136 c CB 1.351 43.859 42.510 -0.002 0.000 2.344 136 c HN 1.668 9.898 8.230 -0.000 0.000 0.525 137 G N -0.468 108.391 108.800 0.098 0.000 2.349 137 G HA2 0.458 4.418 3.960 -0.001 0.000 0.294 137 G HA3 0.458 4.418 3.960 -0.001 0.000 0.294 137 G C -1.697 173.318 174.900 0.191 0.000 1.380 137 G CA -0.385 44.797 45.100 0.137 0.000 0.811 137 G HN 0.779 9.069 8.290 -0.000 0.000 0.519 138 c N 1.515 120.169 118.600 0.090 0.000 2.373 138 c HA 0.727 5.297 4.570 -0.001 0.000 0.354 138 c C 0.438 174.509 174.090 -0.031 0.000 1.249 138 c CA -0.152 56.198 56.329 0.036 0.000 1.784 138 c CB -1.430 41.064 42.510 -0.025 0.000 2.408 138 c HN 0.658 8.888 8.230 -0.000 0.000 0.542 139 H N 0.000 119.074 119.070 0.006 0.000 2.539 139 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 139 H CA 0.000 56.055 56.048 0.011 0.000 1.023 139 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 139 H HN 0.000 8.280 8.280 -0.000 0.000 0.496