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 2jra_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMTASDRLGA DPTQAASSPG GARAVSIVGN QIDSRELFTV DREIVIAHGD DATA SEQUENCE DRYRLRLTSQ NKLILTK 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 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 M N 7.371 126.972 119.600 0.000 0.000 2.248 2 M HA 0.147 4.627 4.480 0.000 0.000 0.345 2 M C -0.865 175.435 176.300 0.000 0.000 1.243 2 M CA 0.541 55.842 55.300 0.000 0.000 1.090 2 M CB 0.572 33.172 32.600 0.000 0.000 1.683 2 M HN 0.152 8.442 8.290 0.000 0.000 0.450 3 T N 5.067 119.621 114.554 0.000 0.000 2.788 3 T HA 0.169 4.519 4.350 0.000 0.000 0.296 3 T C -1.180 173.521 174.700 0.000 0.000 1.009 3 T CA -0.353 61.747 62.100 0.000 0.000 0.949 3 T CB 0.197 69.066 68.868 0.000 0.000 0.946 3 T HN 0.186 8.426 8.240 0.000 0.000 0.453 4 A N 6.537 129.357 122.820 0.000 0.000 2.667 4 A HA 0.039 4.359 4.320 0.000 0.000 0.291 4 A C -1.046 176.538 177.584 0.000 0.000 1.123 4 A CA -0.059 51.978 52.037 0.000 0.000 0.832 4 A CB 0.869 19.870 19.000 0.000 0.000 1.396 4 A HN 0.144 8.295 8.150 0.000 0.000 0.401 5 S N 4.159 119.859 115.700 0.000 0.000 2.411 5 S HA 0.090 4.560 4.470 0.000 0.000 0.294 5 S C -0.029 174.572 174.600 0.000 0.000 1.115 5 S CA -0.460 57.740 58.200 0.000 0.000 1.071 5 S CB 0.170 63.370 63.200 0.000 0.000 0.967 5 S HN 0.036 8.346 8.310 0.000 0.000 0.488 6 D N 4.379 124.780 120.400 0.000 0.000 2.443 6 D HA -0.045 4.595 4.640 0.000 0.000 0.239 6 D C 0.223 176.523 176.300 0.000 0.000 1.136 6 D CA 0.473 54.473 54.000 0.000 0.000 0.879 6 D CB 1.290 42.091 40.800 0.000 0.000 1.195 6 D HN 0.084 8.454 8.370 0.000 0.000 0.443 7 R N 1.105 121.605 120.500 0.000 0.000 2.549 7 R HA 0.143 4.483 4.340 0.000 0.000 0.361 7 R C -0.731 175.569 176.300 0.000 0.000 0.969 7 R CA -0.548 55.552 56.100 0.000 0.000 1.158 7 R CB 0.481 30.781 30.300 0.000 0.000 1.456 7 R HN 0.297 8.568 8.270 0.000 0.000 0.540 8 L N 2.961 124.184 121.223 0.000 0.000 2.401 8 L HA 0.050 4.391 4.340 0.000 0.000 0.283 8 L C 0.406 177.276 176.870 0.001 0.000 1.151 8 L CA 0.511 55.351 54.840 0.000 0.000 0.942 8 L CB -1.036 41.024 42.059 0.000 0.000 1.283 8 L HN -0.497 8.116 8.230 0.000 -0.382 0.442 9 G N 3.172 111.972 108.800 0.001 0.000 4.543 9 G HA2 0.110 4.071 3.960 0.001 0.000 0.286 9 G HA3 0.110 4.071 3.960 0.001 0.000 0.286 9 G C -0.495 174.406 174.900 0.001 0.000 1.112 9 G CA -0.084 45.017 45.100 0.001 0.000 0.870 9 G HN 0.228 8.518 8.290 0.000 0.000 0.540 10 A N 0.686 123.507 122.820 0.001 0.000 2.785 10 A HA 0.083 4.403 4.320 0.001 0.000 0.294 10 A C -1.119 176.465 177.584 0.001 0.000 1.597 10 A CA -0.001 52.036 52.037 0.001 0.000 1.283 10 A CB -0.906 18.094 19.000 0.001 0.000 1.088 10 A HN -0.189 7.962 8.150 0.001 0.000 0.568 11 D N 4.562 124.962 120.400 0.001 0.000 2.317 11 D HA 0.102 4.742 4.640 0.001 0.000 0.252 11 D C -0.836 175.465 176.300 0.001 0.000 1.174 11 D CA -2.254 51.746 54.000 0.001 0.000 0.866 11 D CB 0.997 41.797 40.800 0.001 0.000 1.127 11 D HN -0.150 8.220 8.370 0.001 0.000 0.467 12 P HA 0.124 4.545 4.420 0.001 0.000 0.231 12 P C -0.746 176.554 177.300 0.001 0.000 1.756 12 P CA -0.037 63.063 63.100 0.001 0.000 0.990 12 P CB -0.739 30.961 31.700 0.001 0.000 1.973 13 T N 0.544 115.098 114.554 0.001 0.000 2.833 13 T HA -0.269 4.081 4.350 0.001 0.000 0.269 13 T C 0.076 174.776 174.700 0.001 0.000 1.054 13 T CA 3.004 65.105 62.100 0.001 0.000 1.135 13 T CB 0.224 69.093 68.868 0.001 0.000 0.869 13 T HN 0.102 8.269 8.240 0.001 0.074 0.466 14 Q N 2.625 122.425 119.800 0.001 0.000 2.296 14 Q HA -0.148 4.193 4.340 0.001 0.000 0.263 14 Q C -1.668 174.333 176.000 0.001 0.000 1.026 14 Q CA 0.428 56.232 55.803 0.001 0.000 0.912 14 Q CB 0.213 28.952 28.738 0.001 0.000 1.198 14 Q HN -0.139 8.113 8.270 0.001 0.018 0.407 15 A N 3.846 126.667 122.820 0.001 0.000 2.398 15 A HA 0.341 4.662 4.320 0.002 0.000 0.301 15 A C -1.076 176.510 177.584 0.002 0.000 1.041 15 A CA -0.334 51.704 52.037 0.002 0.000 0.711 15 A CB 1.586 20.587 19.000 0.002 0.000 1.240 15 A HN 0.452 8.603 8.150 0.001 0.000 0.420 16 A N 4.484 127.305 122.820 0.002 0.000 1.888 16 A HA -0.412 3.909 4.320 0.002 0.000 0.344 16 A C 0.457 178.042 177.584 0.002 0.000 1.767 16 A CA 1.553 53.591 52.037 0.002 0.000 1.063 16 A CB -1.500 17.502 19.000 0.002 0.000 1.470 16 A HN 0.606 8.757 8.150 0.002 0.000 0.706 17 S N -1.554 114.147 115.700 0.002 0.000 3.521 17 S HA -0.313 4.157 4.470 0.001 0.000 0.328 17 S C -1.058 173.542 174.600 0.001 0.000 1.165 17 S CA 1.304 59.505 58.200 0.001 0.000 0.941 17 S CB -1.144 62.056 63.200 0.001 0.000 0.951 17 S HN 0.160 8.454 8.310 0.002 0.017 0.539 18 S N 1.219 116.920 115.700 0.001 0.000 2.426 18 S HA 0.323 4.793 4.470 0.000 0.000 0.236 18 S C -1.767 172.833 174.600 0.001 0.000 1.368 18 S CA -2.141 56.059 58.200 0.001 0.000 1.154 18 S CB 1.093 64.294 63.200 0.001 0.000 1.037 18 S HN -0.309 7.972 8.310 0.002 0.029 0.481 19 P HA 0.186 4.606 4.420 0.001 0.000 0.277 19 P C -0.557 176.743 177.300 -0.001 0.000 1.240 19 P CA -0.222 62.878 63.100 0.000 0.000 0.798 19 P CB 0.966 32.666 31.700 0.000 0.000 0.979 20 G N 0.046 108.846 108.800 -0.001 0.000 4.716 20 G HA2 0.049 4.007 3.960 -0.004 0.000 0.282 20 G HA3 0.049 4.008 3.960 -0.002 0.000 0.282 20 G C 0.266 175.163 174.900 -0.005 0.000 1.173 20 G CA -0.242 44.856 45.100 -0.003 0.000 0.913 20 G HN 0.011 8.301 8.290 0.000 0.000 0.566 21 G N -0.012 108.785 108.800 -0.004 0.000 2.414 21 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.215 21 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.215 21 G C 0.331 175.225 174.900 -0.010 0.000 1.188 21 G CA 0.212 45.308 45.100 -0.006 0.000 0.783 21 G HN -0.102 8.186 8.290 -0.003 0.000 0.537 22 A N 2.143 124.957 122.820 -0.010 0.000 2.415 22 A HA 0.136 4.447 4.320 -0.016 0.000 0.309 22 A C -0.625 176.950 177.584 -0.015 0.000 1.356 22 A CA -0.332 51.697 52.037 -0.013 0.000 0.998 22 A CB -0.293 18.701 19.000 -0.010 0.000 1.145 22 A HN -0.198 7.947 8.150 -0.007 0.000 0.545 23 R N 3.843 124.330 120.500 -0.022 0.000 2.229 23 R HA 0.138 4.467 4.340 -0.017 0.000 0.328 23 R C -0.518 175.767 176.300 -0.025 0.000 1.009 23 R CA -0.815 55.270 56.100 -0.024 0.000 0.864 23 R CB 0.703 30.983 30.300 -0.034 0.000 1.085 23 R HN 0.144 8.398 8.270 -0.026 0.000 0.453 24 A N 5.435 128.244 122.820 -0.019 0.000 2.294 24 A HA 0.284 4.593 4.320 -0.019 0.000 0.316 24 A C -0.762 176.812 177.584 -0.018 0.000 1.359 24 A CA -0.556 51.471 52.037 -0.017 0.000 0.956 24 A CB 0.262 19.255 19.000 -0.012 0.000 1.155 24 A HN 0.324 8.465 8.150 -0.015 0.000 0.544 25 V N 0.826 120.727 119.914 -0.022 0.000 2.630 25 V HA 0.398 4.509 4.120 -0.015 0.000 0.305 25 V C -0.686 175.398 176.094 -0.016 0.000 1.046 25 V CA -0.714 61.574 62.300 -0.020 0.000 0.934 25 V CB 1.647 33.452 31.823 -0.031 0.000 1.003 25 V HN -0.022 8.152 8.190 -0.026 0.000 0.451 26 S N 3.307 119.001 115.700 -0.010 0.000 2.638 26 S HA 0.151 4.616 4.470 -0.009 0.000 0.298 26 S C -1.115 173.481 174.600 -0.006 0.000 1.111 26 S CA -0.784 57.411 58.200 -0.008 0.000 1.027 26 S CB 1.698 64.895 63.200 -0.005 0.000 1.064 26 S HN -0.006 8.299 8.310 -0.008 0.000 0.525 27 I N 0.490 121.057 120.570 -0.006 0.000 2.436 27 I HA 0.380 4.713 4.170 -0.004 -0.165 0.289 27 I C 0.065 176.180 176.117 -0.003 0.000 1.010 27 I CA -1.200 60.097 61.300 -0.005 0.000 1.098 27 I CB 2.255 40.251 38.000 -0.007 0.000 1.266 27 I HN 0.122 8.329 8.210 -0.006 0.000 0.434 28 V N 4.214 124.127 119.914 -0.001 0.000 2.304 28 V HA 0.312 4.431 4.120 -0.001 0.000 0.262 28 V C 0.492 176.585 176.094 -0.001 0.000 1.061 28 V CA -1.037 61.263 62.300 -0.001 0.000 0.872 28 V CB -0.920 30.903 31.823 0.001 0.000 1.077 28 V HN 0.443 8.633 8.190 -0.001 0.000 0.480 29 G N 9.721 118.520 108.800 -0.002 0.000 5.229 29 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.250 29 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.250 29 G C -0.341 174.557 174.900 -0.003 0.000 1.380 29 G CA 1.505 46.604 45.100 -0.002 0.000 0.933 29 G HN 0.388 8.677 8.290 -0.002 0.000 0.731 30 N N 0.799 119.497 118.700 -0.003 0.000 2.127 30 N HA 0.018 4.755 4.740 -0.006 0.000 0.229 30 N C -1.395 174.113 175.510 -0.004 0.000 1.374 30 N CA -0.202 52.845 53.050 -0.005 0.000 0.763 30 N CB 1.461 39.944 38.487 -0.006 0.000 1.269 30 N HN -0.065 8.286 8.380 -0.002 0.028 0.516 31 Q N 0.982 120.781 119.800 -0.002 0.000 2.248 31 Q HA 0.315 4.656 4.340 0.002 0.000 0.263 31 Q C -2.251 173.751 176.000 0.003 0.000 1.007 31 Q CA -0.968 54.836 55.803 0.001 0.000 0.877 31 Q CB 3.494 32.233 28.738 0.003 0.000 1.315 31 Q HN -0.381 7.769 8.270 -0.002 0.118 0.454 32 I N 0.704 121.279 120.570 0.008 0.000 2.882 32 I HA 0.206 4.380 4.170 0.008 0.000 0.298 32 I C -2.293 173.837 176.117 0.023 0.000 1.462 32 I CA -0.586 60.720 61.300 0.011 0.000 1.000 32 I CB 2.973 40.976 38.000 0.005 0.000 1.340 32 I HN 0.108 8.325 8.210 0.011 0.000 0.462 33 D N 4.836 125.252 120.400 0.026 0.000 2.198 33 D HA 0.266 4.931 4.640 0.041 0.000 0.245 33 D C 0.404 176.747 176.300 0.071 0.000 1.079 33 D CA -0.527 53.498 54.000 0.042 0.000 0.854 33 D CB 1.829 42.649 40.800 0.033 0.000 1.148 33 D HN 0.263 8.644 8.370 0.019 0.000 0.456 34 S N 5.034 120.799 115.700 0.109 0.000 2.382 34 S HA -0.277 4.342 4.470 0.248 0.000 0.228 34 S C 1.785 176.552 174.600 0.279 0.000 1.027 34 S CA 2.767 61.103 58.200 0.226 0.000 0.991 34 S CB 0.286 63.608 63.200 0.203 0.000 0.823 34 S HN 0.607 8.969 8.310 0.086 0.000 0.469 35 R N -0.221 120.377 120.500 0.163 0.000 2.152 35 R HA -0.298 4.163 4.340 0.201 0.000 0.232 35 R C 1.782 178.145 176.300 0.105 0.000 1.117 35 R CA 2.299 58.485 56.100 0.144 0.000 0.981 35 R CB -0.737 29.611 30.300 0.079 0.000 0.870 35 R HN -0.320 8.205 8.270 0.111 -0.188 0.451 36 E N -2.409 117.830 120.200 0.064 0.000 2.085 36 E HA -0.257 4.105 4.350 0.019 0.000 0.194 36 E C 2.643 179.232 176.600 -0.020 0.000 0.994 36 E CA 2.406 58.818 56.400 0.020 0.000 0.801 36 E CB -0.403 29.301 29.700 0.007 0.000 0.743 36 E HN -0.610 7.935 8.360 0.067 -0.145 0.453 37 L N -0.927 120.260 121.223 -0.061 0.000 2.023 37 L HA -0.227 3.990 4.340 -0.204 0.000 0.205 37 L C 1.413 178.100 176.870 -0.305 0.000 1.073 37 L CA 2.516 57.203 54.840 -0.256 0.000 0.745 37 L CB 0.497 42.273 42.059 -0.472 0.000 0.900 37 L HN -0.645 7.486 8.230 0.000 0.100 0.435 38 F N -7.269 112.684 119.950 0.004 0.000 2.757 38 F HA 0.187 4.801 4.527 0.006 -0.083 0.292 38 F C 1.108 176.911 175.800 0.004 0.000 1.204 38 F CA -0.083 57.920 58.000 0.005 0.000 1.417 38 F CB -1.050 37.952 39.000 0.005 0.000 1.001 38 F HN -0.191 8.197 8.300 0.148 0.000 0.508 39 T N 0.613 115.224 114.554 0.095 0.000 2.867 39 T HA -0.192 4.206 4.350 0.080 0.000 0.268 39 T C -0.022 174.712 174.700 0.057 0.000 1.057 39 T CA 2.745 64.885 62.100 0.066 0.000 1.136 39 T CB 0.221 69.107 68.868 0.030 0.000 0.874 39 T HN -0.261 7.879 8.240 0.031 0.118 0.466 40 V N 0.613 120.556 119.914 0.050 0.000 2.785 40 V HA -0.047 4.094 4.120 0.036 0.000 0.226 40 V C -0.178 175.954 176.094 0.064 0.000 1.127 40 V CA 1.352 63.678 62.300 0.042 0.000 1.193 40 V CB 0.548 32.383 31.823 0.020 0.000 0.926 40 V HN -0.046 8.140 8.190 0.040 0.028 0.507 41 D N -0.418 120.027 120.400 0.075 0.000 2.478 41 D HA 0.148 4.837 4.640 0.082 0.000 0.263 41 D C -1.255 175.168 176.300 0.205 0.000 1.153 41 D CA -1.072 52.989 54.000 0.102 0.000 1.038 41 D CB 1.301 42.146 40.800 0.076 0.000 1.120 41 D HN -0.503 7.900 8.370 0.054 0.000 0.564 42 R N -2.759 117.867 120.500 0.209 0.000 2.586 42 R HA 0.081 4.681 4.340 0.433 0.000 0.336 42 R C -1.655 174.863 176.300 0.364 0.000 1.060 42 R CA -0.390 55.872 56.100 0.270 0.000 1.079 42 R CB 0.476 30.807 30.300 0.053 0.000 1.317 42 R HN 0.305 8.659 8.270 0.140 0.000 0.568 43 E N -0.596 119.835 120.200 0.385 0.000 2.321 43 E HA 0.494 5.292 4.350 0.532 -0.128 0.278 43 E C -2.501 174.198 176.600 0.166 0.000 0.902 43 E CA -1.036 55.563 56.400 0.332 0.000 0.758 43 E CB 3.370 33.169 29.700 0.165 0.000 1.213 43 E HN -0.736 7.719 8.360 0.289 0.078 0.426 44 I N 3.930 124.565 120.570 0.108 0.000 2.689 44 I HA 0.336 4.466 4.170 -0.065 0.000 0.299 44 I C -1.831 174.296 176.117 0.017 0.000 1.059 44 I CA -3.023 58.243 61.300 -0.057 0.000 1.055 44 I CB 3.599 41.424 38.000 -0.292 0.000 1.243 44 I HN 0.852 9.097 8.210 0.240 0.109 0.425 45 V N 4.490 124.409 119.914 0.008 0.000 2.547 45 V HA 0.459 4.781 4.120 0.070 -0.160 0.299 45 V C -0.395 175.727 176.094 0.047 0.000 1.040 45 V CA -1.007 61.319 62.300 0.043 0.000 0.913 45 V CB 1.519 33.362 31.823 0.034 0.000 0.992 45 V HN 0.207 8.387 8.190 -0.018 0.000 0.449 46 I N 6.478 127.108 120.570 0.100 0.000 2.468 46 I HA 0.209 4.418 4.170 0.064 0.000 0.284 46 I C -1.493 174.740 176.117 0.193 0.000 1.038 46 I CA -0.699 60.666 61.300 0.109 0.000 1.083 46 I CB 2.440 40.489 38.000 0.081 0.000 1.223 46 I HN 0.894 9.083 8.210 0.136 0.103 0.443 47 A N 8.565 131.472 122.820 0.146 0.000 2.331 47 A HA 0.237 4.814 4.320 0.206 -0.133 0.283 47 A C -1.070 176.647 177.584 0.222 0.000 1.142 47 A CA -0.546 51.592 52.037 0.170 0.000 0.812 47 A CB 1.093 20.145 19.000 0.087 0.000 1.074 47 A HN 0.458 8.665 8.150 0.095 0.000 0.497 48 H N 5.746 124.914 119.070 0.164 0.000 3.108 48 H HA 0.145 4.738 4.556 0.062 0.000 0.301 48 H C 0.217 175.617 175.328 0.121 0.000 1.139 48 H CA 0.093 56.213 56.048 0.121 0.000 1.552 48 H CB 1.149 30.966 29.762 0.092 0.000 1.663 48 H HN 0.090 8.562 8.280 0.321 0.000 0.517 49 G N 7.866 116.491 108.800 -0.292 0.000 5.259 49 G HA2 -0.481 3.324 3.960 -0.258 0.000 0.288 49 G HA3 -0.481 3.274 3.960 -0.341 0.000 0.288 49 G C -0.382 174.462 174.900 -0.093 0.000 1.534 49 G CA 1.443 46.383 45.100 -0.267 0.000 1.031 49 G HN 0.304 8.488 8.290 -0.176 0.000 0.724 50 D N 2.792 123.167 120.400 -0.042 0.000 2.410 50 D HA 0.161 4.791 4.640 -0.017 0.000 0.275 50 D C -1.022 175.277 176.300 -0.000 0.000 1.152 50 D CA -0.202 53.789 54.000 -0.016 0.000 0.825 50 D CB 2.082 42.871 40.800 -0.019 0.000 1.312 50 D HN 0.025 8.379 8.370 -0.028 0.000 0.532 51 D N -0.501 119.915 120.400 0.027 0.000 2.385 51 D HA 0.224 4.831 4.640 -0.055 0.000 0.254 51 D C -1.594 174.702 176.300 -0.006 0.000 1.053 51 D CA -1.130 52.854 54.000 -0.028 0.000 0.992 51 D CB 2.073 42.825 40.800 -0.081 0.000 1.145 51 D HN -0.671 7.737 8.370 0.063 0.000 0.523 52 R N -1.153 119.257 120.500 -0.150 0.000 2.575 52 R HA 0.294 4.832 4.340 0.123 -0.123 0.293 52 R C -0.961 175.215 176.300 -0.207 0.000 0.983 52 R CA -0.702 55.369 56.100 -0.048 0.000 0.887 52 R CB 2.656 32.943 30.300 -0.021 0.000 1.184 52 R HN 0.060 8.175 8.270 -0.258 0.000 0.445 53 Y N 0.751 121.074 120.300 0.038 0.000 2.602 53 Y HA 0.221 4.789 4.550 0.030 0.000 0.330 53 Y C -0.563 175.355 175.900 0.030 0.000 1.114 53 Y CA -1.279 56.840 58.100 0.032 0.000 1.182 53 Y CB 3.255 41.732 38.460 0.028 0.000 1.305 53 Y HN 0.778 9.164 8.280 0.367 0.114 0.502 54 R N -0.775 119.843 120.500 0.196 0.000 2.473 54 R HA 0.536 5.122 4.340 0.121 -0.174 0.303 54 R C -1.966 174.422 176.300 0.146 0.000 1.002 54 R CA -1.100 55.081 56.100 0.134 0.000 0.884 54 R CB 2.789 33.144 30.300 0.092 0.000 1.173 54 R HN 0.555 8.961 8.270 0.227 0.000 0.464 55 L N 5.437 126.750 121.223 0.151 0.000 2.261 55 L HA 0.347 4.930 4.340 0.165 -0.144 0.289 55 L C -1.938 175.133 176.870 0.334 0.000 1.059 55 L CA -0.742 54.219 54.840 0.201 0.000 0.816 55 L CB 1.623 43.788 42.059 0.178 0.000 1.191 55 L HN 0.710 9.015 8.230 0.125 0.000 0.431 56 R N 7.182 127.822 120.500 0.234 0.000 2.637 56 R HA 0.494 5.141 4.340 0.341 -0.102 0.291 56 R C -2.549 173.686 176.300 -0.108 0.000 0.963 56 R CA -2.013 54.181 56.100 0.158 0.000 0.901 56 R CB 4.205 34.553 30.300 0.080 0.000 1.160 56 R HN 0.759 9.123 8.270 0.157 0.000 0.457 57 L N 4.846 125.804 121.223 -0.442 0.000 2.325 57 L HA 0.589 4.757 4.340 -0.458 -0.103 0.278 57 L C -1.792 174.907 176.870 -0.286 0.000 1.023 57 L CA -1.604 52.876 54.840 -0.600 0.000 0.811 57 L CB 3.858 45.178 42.059 -1.232 0.000 1.249 57 L HN 0.448 8.473 8.230 -0.342 0.000 0.431 58 T N -0.303 114.131 114.554 -0.199 0.000 2.902 58 T HA 0.377 4.669 4.350 -0.097 0.000 0.283 58 T C 1.053 175.689 174.700 -0.106 0.000 1.009 58 T CA -1.476 60.554 62.100 -0.116 0.000 1.051 58 T CB 1.713 70.534 68.868 -0.078 0.000 0.999 58 T HN 0.763 8.879 8.240 -0.206 0.000 0.474 59 S N 5.023 120.679 115.700 -0.072 0.000 2.287 59 S HA -0.562 3.881 4.470 -0.046 0.000 0.522 59 S C 0.213 174.774 174.600 -0.065 0.000 0.946 59 S CA 3.473 61.640 58.200 -0.055 0.000 3.250 59 S CB -1.001 62.175 63.200 -0.039 0.000 2.279 59 S HN 0.750 9.024 8.310 -0.060 0.000 0.548 60 Q N 0.535 120.297 119.800 -0.062 0.000 1.870 60 Q HA 0.120 4.412 4.340 -0.081 0.000 0.182 60 Q C -0.491 175.474 176.000 -0.059 0.000 0.779 60 Q CA -0.394 55.372 55.803 -0.062 0.000 0.912 60 Q CB 0.756 29.470 28.738 -0.039 0.000 1.234 60 Q HN 0.110 8.348 8.270 -0.054 0.000 0.404 61 N N 0.465 119.129 118.700 -0.061 0.000 2.124 61 N HA -0.122 4.595 4.740 -0.038 0.000 0.189 61 N C 0.373 175.850 175.510 -0.056 0.000 1.050 61 N CA 2.098 55.118 53.050 -0.049 0.000 0.848 61 N CB 0.926 39.388 38.487 -0.042 0.000 1.027 61 N HN -0.198 8.141 8.380 -0.068 0.000 0.435 62 K N -4.486 115.871 120.400 -0.073 0.000 2.454 62 K HA 0.342 4.621 4.320 -0.068 0.000 0.279 62 K C -2.737 173.795 176.600 -0.112 0.000 1.020 62 K CA -0.994 55.249 56.287 -0.073 0.000 0.850 62 K CB 2.372 34.845 32.500 -0.046 0.000 1.529 62 K HN -0.394 7.807 8.250 -0.082 0.000 0.390 63 L N -4.678 116.491 121.223 -0.089 0.000 2.350 63 L HA 0.979 5.330 4.340 -0.151 -0.102 0.260 63 L C -1.497 175.354 176.870 -0.032 0.000 1.015 63 L CA -1.579 53.201 54.840 -0.100 0.000 0.821 63 L CB 3.541 45.541 42.059 -0.098 0.000 1.370 63 L HN 0.152 8.349 8.230 -0.056 0.000 0.416 64 I N -5.541 115.025 120.570 -0.008 0.000 3.263 64 I HA 0.437 4.615 4.170 0.015 0.000 0.314 64 I C -2.687 173.459 176.117 0.049 0.000 1.269 64 I CA -1.363 59.946 61.300 0.016 0.000 0.942 64 I CB 3.568 41.572 38.000 0.005 0.000 1.305 64 I HN 0.688 8.893 8.210 -0.009 0.000 0.474 65 L N -0.592 120.661 121.223 0.050 0.000 2.344 65 L HA 0.849 5.370 4.340 0.095 -0.124 0.272 65 L C -0.376 176.542 176.870 0.080 0.000 1.035 65 L CA -0.506 54.380 54.840 0.077 0.000 0.807 65 L CB 2.224 44.325 42.059 0.069 0.000 1.237 65 L HN 0.061 8.313 8.230 0.037 0.000 0.442 66 T N 4.113 118.729 114.554 0.103 0.000 2.840 66 T HA 0.236 4.626 4.350 0.066 0.000 0.317 66 T C -2.581 172.166 174.700 0.077 0.000 1.401 66 T CA -0.392 61.754 62.100 0.077 0.000 1.028 66 T CB 2.455 71.356 68.868 0.056 0.000 1.317 66 T HN 0.452 8.772 8.240 0.134 0.000 0.495 67 K N 0.000 120.421 120.400 0.036 0.000 2.780 67 K HA 0.000 4.308 4.320 -0.021 0.000 0.191 67 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 67 K CB 0.000 32.465 32.500 -0.058 0.000 1.064 67 K HN 0.000 8.268 8.250 0.031 0.000 0.543