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 2jp3_1_A DATA FIRST_RESID 1 DATA SEQUENCE NGPVDKGSPF YYDWESLQLG GLIFGGLLCI AGIALALSGK CKCRRNHTPS DATA SEQUENCE SLPEKVTPLI TPGSAST 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 N HA 0.000 4.731 4.740 -0.015 0.000 0.220 1 N C 0.000 175.502 175.510 -0.013 0.000 1.280 1 N CA 0.000 53.042 53.050 -0.014 0.000 0.885 1 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 2 G N 0.958 109.751 108.800 -0.012 0.000 4.377 2 G HA2 0.068 4.018 3.960 -0.016 0.000 0.251 2 G HA3 0.068 4.020 3.960 -0.013 0.000 0.251 2 G C -1.648 173.247 174.900 -0.007 0.000 2.912 2 G CA 0.109 45.202 45.100 -0.013 0.000 0.606 2 G HN 0.074 8.358 8.290 -0.011 0.000 0.282 3 P HA -0.148 4.276 4.420 0.007 0.000 0.227 3 P C 0.050 177.349 177.300 -0.002 0.000 1.145 3 P CA 0.965 64.065 63.100 -0.000 0.000 0.769 3 P CB 0.336 32.034 31.700 -0.003 0.000 0.769 4 V N -4.036 115.867 119.914 -0.018 0.000 2.591 4 V HA -0.225 3.873 4.120 -0.038 0.000 0.249 4 V C 1.577 177.647 176.094 -0.038 0.000 1.053 4 V CA 1.828 64.104 62.300 -0.040 0.000 1.068 4 V CB 0.474 32.259 31.823 -0.064 0.000 0.689 4 V HN -0.561 7.512 8.190 -0.020 0.105 0.462 5 D N -2.903 117.492 120.400 -0.008 0.000 2.593 5 D HA -0.380 4.303 4.640 0.072 0.000 0.176 5 D C -0.162 176.124 176.300 -0.023 0.000 1.580 5 D CA 2.855 56.879 54.000 0.039 0.000 1.831 5 D CB -1.234 39.629 40.800 0.104 0.000 1.384 5 D HN 0.467 8.725 8.370 -0.007 0.108 0.479 6 K N 0.462 120.762 120.400 -0.166 0.000 2.616 6 K HA -0.147 3.861 4.320 -0.520 0.000 0.192 6 K C 1.309 177.798 176.600 -0.186 0.000 1.031 6 K CA 1.110 57.190 56.287 -0.345 0.000 1.004 6 K CB -0.223 32.009 32.500 -0.447 0.000 0.810 6 K HN -0.223 7.784 8.250 -0.154 0.150 0.497 7 G N -1.331 107.415 108.800 -0.091 0.000 2.437 7 G HA2 -0.058 3.867 3.960 -0.059 0.000 0.212 7 G HA3 -0.058 3.881 3.960 -0.035 0.000 0.212 7 G C -0.105 174.781 174.900 -0.023 0.000 1.174 7 G CA 0.328 45.398 45.100 -0.051 0.000 0.811 7 G HN 0.488 8.600 8.290 -0.067 0.138 0.537 8 S N 0.954 116.654 115.700 -0.000 0.000 2.687 8 S HA 0.486 4.975 4.470 0.031 0.000 0.283 8 S C -1.309 173.288 174.600 -0.005 0.000 1.170 8 S CA -3.116 55.102 58.200 0.030 0.000 1.008 8 S CB 0.202 63.442 63.200 0.066 0.000 1.026 8 S HN -0.677 7.638 8.310 0.008 0.000 0.541 9 P HA 0.006 4.226 4.420 -0.334 0.000 0.230 9 P C 0.736 177.937 177.300 -0.165 0.000 1.158 9 P CA 1.184 64.245 63.100 -0.064 0.000 0.769 9 P CB 0.225 32.071 31.700 0.243 0.000 0.807 10 F N -1.321 118.568 119.950 -0.100 0.000 2.722 10 F HA -0.187 4.337 4.527 -0.006 0.000 0.298 10 F C 0.458 176.202 175.800 -0.094 0.000 1.175 10 F CA 1.026 58.995 58.000 -0.052 0.000 1.462 10 F CB -0.519 38.477 39.000 -0.007 0.000 1.111 10 F HN -0.099 8.267 8.300 0.212 0.060 0.592 11 Y N 2.419 122.506 120.300 -0.355 0.000 2.337 11 Y HA -0.279 4.303 4.550 -0.148 -0.121 0.293 11 Y C 0.584 176.293 175.900 -0.318 0.000 1.123 11 Y CA 1.588 59.477 58.100 -0.352 0.000 1.201 11 Y CB -0.554 37.641 38.460 -0.441 0.000 1.011 11 Y HN -0.586 7.400 8.280 -0.274 0.130 0.545 12 Y N -4.247 115.605 120.300 -0.748 0.000 2.716 12 Y HA -0.295 3.580 4.550 -1.125 0.000 0.302 12 Y C 1.369 177.090 175.900 -0.298 0.000 1.160 12 Y CA 0.460 58.153 58.100 -0.678 0.000 1.362 12 Y CB -1.856 36.409 38.460 -0.325 0.000 0.988 12 Y HN -0.513 6.943 8.280 -1.372 0.000 0.546 13 D N 0.184 120.379 120.400 -0.341 0.000 2.352 13 D HA -0.089 4.387 4.640 -0.274 0.000 0.232 13 D C 1.136 177.370 176.300 -0.110 0.000 1.055 13 D CA 0.181 53.969 54.000 -0.353 0.000 0.891 13 D CB -0.261 39.997 40.800 -0.903 0.000 0.897 13 D HN -0.557 7.281 8.370 -0.513 0.224 0.529 14 W N 0.031 121.152 121.300 -0.299 0.000 2.519 14 W HA -0.224 4.378 4.660 -0.097 0.000 0.266 14 W C 0.368 176.819 176.519 -0.114 0.000 1.253 14 W CA 0.670 57.924 57.345 -0.152 0.000 1.274 14 W CB -1.436 27.966 29.460 -0.096 0.000 1.114 14 W HN -0.329 7.854 8.180 0.202 0.118 0.596 15 E N 0.424 120.179 120.200 -0.741 0.000 2.301 15 E HA -0.567 3.009 4.350 -1.291 0.000 0.202 15 E C 2.136 178.439 176.600 -0.495 0.000 1.017 15 E CA 2.842 58.769 56.400 -0.788 0.000 0.831 15 E CB -1.289 28.202 29.700 -0.348 0.000 0.742 15 E HN -0.530 7.675 8.360 -0.205 0.032 0.491 16 S N 0.159 115.675 115.700 -0.306 0.000 2.382 16 S HA -0.279 4.094 4.470 -0.161 0.000 0.228 16 S C 2.101 176.583 174.600 -0.196 0.000 1.027 16 S CA 3.159 61.248 58.200 -0.186 0.000 0.991 16 S CB -0.023 63.120 63.200 -0.095 0.000 0.823 16 S HN -0.764 7.329 8.310 -0.256 0.062 0.469 17 L N -0.032 121.049 121.223 -0.238 0.000 2.349 17 L HA -0.374 3.880 4.340 -0.144 0.000 0.220 17 L C 0.373 177.090 176.870 -0.254 0.000 1.130 17 L CA 2.590 57.306 54.840 -0.207 0.000 0.791 17 L CB -0.302 41.673 42.059 -0.140 0.000 0.918 17 L HN 0.649 8.598 8.230 -0.256 0.128 0.444 18 Q N -1.037 118.551 119.800 -0.353 0.000 2.019 18 Q HA -0.239 3.953 4.340 -0.247 0.000 0.195 18 Q C 2.372 178.269 176.000 -0.170 0.000 0.981 18 Q CA 2.552 58.180 55.803 -0.291 0.000 0.832 18 Q CB 0.520 29.023 28.738 -0.392 0.000 0.902 18 Q HN -0.599 7.212 8.270 -0.440 0.195 0.461 19 L N -1.152 119.972 121.223 -0.164 0.000 2.043 19 L HA -0.411 3.879 4.340 -0.082 0.000 0.212 19 L C 2.665 179.501 176.870 -0.056 0.000 1.075 19 L CA 3.052 57.834 54.840 -0.097 0.000 0.752 19 L CB -0.178 41.826 42.059 -0.092 0.000 0.891 19 L HN -0.524 7.578 8.230 -0.214 0.000 0.432 20 G N -3.498 105.267 108.800 -0.058 0.000 2.448 20 G HA2 -0.214 3.756 3.960 0.018 0.000 0.218 20 G HA3 -0.214 3.782 3.960 -0.002 -0.038 0.218 20 G C 0.824 175.749 174.900 0.042 0.000 1.135 20 G CA 1.548 46.647 45.100 -0.001 0.000 0.784 20 G HN 0.511 8.628 8.290 -0.098 0.115 0.543 21 G N 2.079 110.868 108.800 -0.019 0.000 2.440 21 G HA2 -0.354 3.613 3.960 0.011 0.000 0.218 21 G HA3 -0.354 3.678 3.960 -0.052 -0.103 0.218 21 G C 1.161 176.111 174.900 0.083 0.000 1.154 21 G CA 1.780 46.884 45.100 0.007 0.000 0.767 21 G HN -0.640 7.377 8.290 -0.077 0.227 0.552 22 L N 0.757 121.999 121.223 0.032 0.000 2.046 22 L HA -0.347 4.016 4.340 0.038 0.000 0.208 22 L C 2.293 179.195 176.870 0.054 0.000 1.077 22 L CA 3.014 57.874 54.840 0.034 0.000 0.747 22 L CB -0.080 41.981 42.059 0.002 0.000 0.896 22 L HN -0.493 7.730 8.230 -0.006 0.004 0.432 23 I N -1.069 119.537 120.570 0.060 0.000 2.353 23 I HA -0.414 3.770 4.170 0.022 0.000 0.248 23 I C 1.426 177.588 176.117 0.075 0.000 1.119 23 I CA 2.086 63.416 61.300 0.050 0.000 1.417 23 I CB -0.433 37.592 38.000 0.042 0.000 1.078 23 I HN -0.838 7.307 8.210 0.051 0.096 0.421 24 F N 1.157 121.096 119.950 -0.018 0.000 2.087 24 F HA -0.514 4.008 4.527 -0.009 0.000 0.299 24 F C 1.784 177.579 175.800 -0.009 0.000 1.100 24 F CA 4.504 62.497 58.000 -0.012 0.000 1.226 24 F CB -0.354 38.639 39.000 -0.012 0.000 0.983 24 F HN 0.800 9.055 8.300 0.259 0.200 0.479 25 G N -3.008 105.850 108.800 0.096 0.000 2.421 25 G HA2 -0.457 3.493 3.960 -0.016 0.000 0.216 25 G HA3 -0.457 3.534 3.960 0.051 0.000 0.216 25 G C 1.135 175.996 174.900 -0.066 0.000 1.171 25 G CA 2.025 47.129 45.100 0.006 0.000 0.775 25 G HN -0.370 8.038 8.290 0.195 -0.001 0.543 26 G N 1.207 109.983 108.800 -0.041 0.000 2.432 26 G HA2 -0.248 3.688 3.960 -0.041 0.000 0.219 26 G HA3 -0.248 3.694 3.960 -0.031 0.000 0.219 26 G C 0.858 175.706 174.900 -0.086 0.000 1.135 26 G CA 1.500 46.571 45.100 -0.048 0.000 0.767 26 G HN -0.651 7.560 8.290 -0.006 0.076 0.550 27 L N 2.395 123.537 121.223 -0.134 0.000 2.044 27 L HA -0.152 4.120 4.340 -0.114 0.000 0.205 27 L C 1.586 178.321 176.870 -0.225 0.000 1.075 27 L CA 2.642 57.377 54.840 -0.173 0.000 0.747 27 L CB -0.014 41.917 42.059 -0.213 0.000 0.903 27 L HN 0.392 8.322 8.230 -0.130 0.222 0.435 28 L N -0.724 120.292 121.223 -0.346 0.000 2.021 28 L HA -0.411 3.740 4.340 -0.314 0.000 0.215 28 L C 1.747 178.524 176.870 -0.155 0.000 1.074 28 L CA 3.060 57.721 54.840 -0.298 0.000 0.760 28 L CB -1.004 40.861 42.059 -0.324 0.000 0.889 28 L HN 0.407 8.260 8.230 -0.441 0.112 0.433 29 C N -1.583 117.647 119.300 -0.117 0.000 2.413 29 C HA -0.523 3.901 4.460 -0.060 0.000 0.277 29 C C 1.977 176.928 174.990 -0.065 0.000 1.228 29 C CA 5.563 64.538 59.018 -0.071 0.000 1.731 29 C CB -0.432 27.276 27.740 -0.053 0.000 2.042 29 C HN -0.233 7.919 8.230 -0.128 0.001 0.468 30 I N -1.217 119.312 120.570 -0.070 0.000 2.381 30 I HA -0.528 3.616 4.170 -0.043 0.000 0.255 30 I C 1.860 177.943 176.117 -0.056 0.000 1.140 30 I CA 3.369 64.636 61.300 -0.056 0.000 1.404 30 I CB -0.616 37.350 38.000 -0.057 0.000 1.075 30 I HN -0.487 7.619 8.210 -0.080 0.056 0.433 31 A N -2.120 120.655 122.820 -0.075 0.000 2.021 31 A HA -0.037 4.251 4.320 -0.053 0.000 0.216 31 A C 1.897 179.451 177.584 -0.049 0.000 1.163 31 A CA 2.721 54.719 52.037 -0.066 0.000 0.676 31 A CB -0.706 18.240 19.000 -0.090 0.000 0.818 31 A HN 0.063 7.993 8.150 -0.097 0.162 0.453 32 G N -0.098 108.671 108.800 -0.050 0.000 2.414 32 G HA2 -0.266 3.675 3.960 -0.032 0.000 0.215 32 G HA3 -0.266 3.668 3.960 -0.035 0.006 0.215 32 G C 0.980 175.865 174.900 -0.026 0.000 1.188 32 G CA 1.656 46.734 45.100 -0.035 0.000 0.783 32 G HN -0.046 8.042 8.290 -0.062 0.164 0.537 33 I N 1.454 122.009 120.570 -0.026 0.000 2.264 33 I HA -0.485 3.676 4.170 -0.015 0.000 0.248 33 I C 0.885 176.992 176.117 -0.017 0.000 1.111 33 I CA 2.700 63.988 61.300 -0.019 0.000 1.382 33 I CB -0.026 37.963 38.000 -0.019 0.000 1.060 33 I HN -0.081 8.110 8.210 -0.032 0.000 0.418 34 A N -0.073 122.734 122.820 -0.022 0.000 1.873 34 A HA -0.381 3.929 4.320 -0.016 0.000 0.218 34 A C 1.905 179.480 177.584 -0.015 0.000 1.193 34 A CA 3.140 55.166 52.037 -0.019 0.000 0.629 34 A CB -1.134 17.852 19.000 -0.023 0.000 0.826 34 A HN -0.634 7.491 8.150 -0.027 0.008 0.447 35 L N -2.542 118.671 121.223 -0.016 0.000 2.079 35 L HA -0.377 3.956 4.340 -0.011 0.000 0.210 35 L C 2.560 179.425 176.870 -0.010 0.000 1.081 35 L CA 2.298 57.130 54.840 -0.013 0.000 0.752 35 L CB -0.186 41.865 42.059 -0.013 0.000 0.896 35 L HN -0.591 7.627 8.230 -0.020 0.000 0.433 36 A N -0.446 122.368 122.820 -0.010 0.000 1.908 36 A HA -0.325 3.992 4.320 -0.006 0.000 0.218 36 A C 2.033 179.614 177.584 -0.005 0.000 1.181 36 A CA 2.804 54.837 52.037 -0.007 0.000 0.627 36 A CB -0.816 18.181 19.000 -0.006 0.000 0.818 36 A HN -0.484 7.552 8.150 -0.012 0.106 0.445 37 L N -2.790 118.429 121.223 -0.006 0.000 2.051 37 L HA -0.363 3.975 4.340 -0.002 0.000 0.214 37 L C 2.056 178.924 176.870 -0.004 0.000 1.076 37 L CA 2.924 57.761 54.840 -0.005 0.000 0.758 37 L CB -0.251 41.805 42.059 -0.006 0.000 0.890 37 L HN 0.133 8.267 8.230 -0.008 0.092 0.433 38 S N -2.667 113.030 115.700 -0.006 0.000 2.595 38 S HA -0.128 4.339 4.470 -0.006 0.000 0.235 38 S C 0.838 175.434 174.600 -0.007 0.000 0.974 38 S CA 1.547 59.743 58.200 -0.006 0.000 0.942 38 S CB -0.278 62.919 63.200 -0.006 0.000 0.766 38 S HN -0.381 7.819 8.310 -0.007 0.106 0.536 39 G N -0.903 107.894 108.800 -0.006 0.000 3.651 39 G HA2 0.242 4.197 3.960 -0.009 0.000 0.267 39 G HA3 0.242 4.198 3.960 -0.006 0.000 0.267 39 G C -0.813 174.085 174.900 -0.004 0.000 1.009 39 G CA -0.037 45.059 45.100 -0.007 0.000 0.866 39 G HN 0.521 8.549 8.290 -0.005 0.259 0.488 40 K N 2.461 122.861 120.400 -0.000 0.000 2.168 40 K HA 0.126 4.452 4.320 0.010 0.000 0.201 40 K C 1.103 177.708 176.600 0.008 0.000 1.049 40 K CA 2.090 58.381 56.287 0.006 0.000 0.974 40 K CB 0.618 33.122 32.500 0.007 0.000 0.792 40 K HN -0.102 8.011 8.250 -0.002 0.135 0.463 41 C N -1.716 117.585 119.300 0.002 0.000 2.403 41 C HA -0.390 4.075 4.460 0.008 0.000 0.277 41 C C 1.795 176.782 174.990 -0.006 0.000 1.248 41 C CA 2.289 61.308 59.018 0.002 0.000 1.762 41 C CB -0.930 26.808 27.740 -0.002 0.000 2.014 41 C HN -0.495 7.735 8.230 -0.000 0.000 0.486 42 K N 0.356 120.746 120.400 -0.017 0.000 2.076 42 K HA -0.205 4.089 4.320 -0.044 0.000 0.204 42 K C 1.471 178.034 176.600 -0.062 0.000 1.051 42 K CA 2.692 58.955 56.287 -0.040 0.000 0.949 42 K CB -0.961 31.516 32.500 -0.039 0.000 0.726 42 K HN -0.331 7.897 8.250 -0.013 0.014 0.443 43 C N -0.114 119.168 119.300 -0.029 0.000 2.437 43 C HA -0.245 4.247 4.460 -0.059 -0.068 0.283 43 C C 1.917 176.947 174.990 0.067 0.000 1.424 43 C CA 3.855 62.867 59.018 -0.010 0.000 1.782 43 C CB -0.339 27.415 27.740 0.024 0.000 1.833 43 C HN -0.423 7.729 8.230 -0.014 0.070 0.532 44 R N -1.964 118.577 120.500 0.068 0.000 2.119 44 R HA -0.201 4.256 4.340 0.195 0.000 0.222 44 R C 1.612 178.052 176.300 0.234 0.000 1.088 44 R CA 2.521 58.711 56.100 0.150 0.000 0.984 44 R CB -0.245 30.098 30.300 0.072 0.000 0.884 44 R HN -0.219 7.897 8.270 0.024 0.168 0.447 45 R N -3.667 116.845 120.500 0.020 0.000 2.279 45 R HA 0.115 4.562 4.340 0.179 0.000 0.195 45 R C 1.436 177.424 176.300 -0.520 0.000 0.905 45 R CA 1.370 57.445 56.100 -0.041 0.000 1.044 45 R CB 0.569 30.851 30.300 -0.031 0.000 1.056 45 R HN -0.474 7.673 8.270 -0.036 0.101 0.535 46 N N -3.006 115.284 118.700 -0.683 0.000 2.499 46 N HA -0.018 4.339 4.740 -0.638 0.000 0.182 46 N C -0.615 174.272 175.510 -1.038 0.000 1.034 46 N CA 1.181 53.790 53.050 -0.733 0.000 0.882 46 N CB 2.684 40.998 38.487 -0.289 0.000 1.125 46 N HN 0.067 8.111 8.380 -0.386 0.105 0.436 47 H N -3.354 115.715 119.070 -0.002 0.000 1.724 47 H HA -0.322 4.265 4.556 -0.002 -0.032 0.166 47 H C -0.956 174.371 175.328 -0.002 0.000 1.869 47 H CA 0.835 56.881 56.048 -0.002 0.000 1.774 47 H CB -1.120 28.641 29.762 -0.002 0.000 2.089 47 H HN -0.633 7.304 8.280 -0.343 0.137 0.906 48 T N -0.960 113.696 114.554 0.170 0.000 2.929 48 T HA 0.349 4.733 4.350 0.056 0.000 0.284 48 T C -0.066 174.692 174.700 0.097 0.000 1.014 48 T CA -3.318 58.835 62.100 0.088 0.000 1.051 48 T CB 1.255 70.156 68.868 0.055 0.000 1.028 48 T HN 0.088 8.447 8.240 0.198 0.000 0.485 49 P HA 0.241 4.703 4.420 0.070 0.000 0.256 49 P C -0.983 176.337 177.300 0.033 0.000 1.335 49 P CA 0.500 63.631 63.100 0.052 0.000 0.808 49 P CB -0.140 31.582 31.700 0.036 0.000 1.305 50 S N -1.491 114.228 115.700 0.031 0.000 3.330 50 S HA 0.096 4.574 4.470 0.013 0.000 0.259 50 S C 0.890 175.498 174.600 0.013 0.000 1.095 50 S CA 0.826 59.036 58.200 0.017 0.000 0.841 50 S CB 1.632 64.840 63.200 0.015 0.000 0.890 50 S HN -0.181 8.027 8.310 0.041 0.126 0.446 51 S N 1.046 116.758 115.700 0.019 0.000 2.402 51 S HA -0.101 4.373 4.470 0.007 0.000 0.229 51 S C 0.952 175.553 174.600 0.001 0.000 1.021 51 S CA 2.814 61.022 58.200 0.013 0.000 0.974 51 S CB 0.476 63.690 63.200 0.023 0.000 0.800 51 S HN 0.204 8.531 8.310 0.028 0.000 0.484 52 L N -0.007 121.215 121.223 -0.002 0.000 2.084 52 L HA 0.335 4.641 4.340 -0.058 0.000 0.202 52 L C -1.560 175.278 176.870 -0.053 0.000 1.074 52 L CA 2.761 57.569 54.840 -0.053 0.000 0.757 52 L CB -2.098 39.886 42.059 -0.125 0.000 0.918 52 L HN -0.940 7.281 8.230 0.021 0.022 0.444 53 P HA -0.103 4.294 4.420 -0.038 0.000 0.242 53 P C 0.937 178.225 177.300 -0.020 0.000 1.198 53 P CA 1.575 64.659 63.100 -0.027 0.000 0.756 53 P CB -1.195 30.498 31.700 -0.012 0.000 0.911 54 E N -0.621 119.567 120.200 -0.020 0.000 2.076 54 E HA -0.183 4.160 4.350 -0.011 0.000 0.190 54 E C 1.523 178.113 176.600 -0.017 0.000 0.979 54 E CA 2.578 58.969 56.400 -0.014 0.000 0.807 54 E CB 0.188 29.882 29.700 -0.011 0.000 0.761 54 E HN -0.053 8.149 8.360 -0.022 0.145 0.454 55 K N -3.611 116.774 120.400 -0.024 0.000 2.426 55 K HA 0.038 4.346 4.320 -0.019 0.000 0.193 55 K C 1.038 177.623 176.600 -0.026 0.000 1.028 55 K CA 1.424 57.697 56.287 -0.024 0.000 1.047 55 K CB 0.223 32.706 32.500 -0.029 0.000 0.821 55 K HN -0.436 7.795 8.250 -0.030 0.000 0.513 56 V N -2.325 117.571 119.914 -0.029 0.000 3.578 56 V HA 0.296 4.400 4.120 -0.026 0.000 0.290 56 V C 0.394 176.477 176.094 -0.019 0.000 1.376 56 V CA -0.826 61.457 62.300 -0.028 0.000 1.083 56 V CB -0.396 31.405 31.823 -0.037 0.000 0.911 56 V HN -0.441 7.561 8.190 -0.031 0.170 0.433 57 T N 0.963 115.507 114.554 -0.016 0.000 2.812 57 T HA 0.114 4.457 4.350 -0.011 0.000 0.264 57 T C -0.970 173.724 174.700 -0.010 0.000 1.042 57 T CA 5.605 67.698 62.100 -0.011 0.000 1.140 57 T CB -1.469 67.394 68.868 -0.009 0.000 0.870 57 T HN -0.802 7.255 8.240 -0.017 0.172 0.445 58 P HA -0.141 4.376 4.420 -0.007 -0.101 0.218 58 P C -0.015 177.280 177.300 -0.008 0.000 1.149 58 P CA 2.603 65.698 63.100 -0.008 0.000 0.817 58 P CB -0.252 31.443 31.700 -0.009 0.000 0.785 59 L N -5.142 116.075 121.223 -0.010 0.000 2.375 59 L HA -0.068 4.267 4.340 -0.008 0.000 0.215 59 L C 0.505 177.370 176.870 -0.009 0.000 1.108 59 L CA 1.434 56.269 54.840 -0.010 0.000 0.830 59 L CB 0.085 42.136 42.059 -0.012 0.000 0.959 59 L HN -0.591 7.607 8.230 -0.012 0.026 0.457 60 I N -2.024 118.541 120.570 -0.009 0.000 3.265 60 I HA -0.056 4.110 4.170 -0.007 0.000 0.282 60 I C 0.054 176.168 176.117 -0.006 0.000 1.207 60 I CA 0.775 62.071 61.300 -0.008 0.000 1.449 60 I CB 1.338 39.333 38.000 -0.009 0.000 1.121 60 I HN -0.454 7.605 8.210 -0.010 0.145 0.442 61 T N -2.539 112.011 114.554 -0.006 0.000 2.883 61 T HA 0.424 4.772 4.350 -0.004 0.000 0.301 61 T C -2.241 172.456 174.700 -0.004 0.000 1.158 61 T CA -2.947 59.151 62.100 -0.004 0.000 1.007 61 T CB 0.126 68.992 68.868 -0.004 0.000 1.186 61 T HN -0.202 7.918 8.240 -0.007 0.116 0.499 62 P HA -0.314 4.104 4.420 -0.003 0.000 0.214 62 P C 1.183 178.481 177.300 -0.004 0.000 1.164 62 P CA 1.792 64.890 63.100 -0.003 0.000 0.942 62 P CB 0.181 31.879 31.700 -0.003 0.000 0.791 63 G N -3.622 105.176 108.800 -0.004 0.000 2.157 63 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.248 63 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.248 63 G C -0.784 174.114 174.900 -0.003 0.000 0.979 63 G CA 0.288 45.385 45.100 -0.004 0.000 0.650 63 G HN 0.079 8.367 8.290 -0.003 0.000 0.529 64 S N 0.462 116.161 115.700 -0.003 0.000 2.525 64 S HA 0.217 4.686 4.470 -0.003 0.000 0.290 64 S C 0.273 174.871 174.600 -0.002 0.000 1.152 64 S CA -1.173 57.025 58.200 -0.002 0.000 1.072 64 S CB 0.887 64.085 63.200 -0.002 0.000 1.027 64 S HN -0.537 7.714 8.310 -0.003 0.057 0.500 65 A N 4.635 127.454 122.820 -0.002 0.000 2.119 65 A HA 0.007 4.326 4.320 -0.001 0.000 0.217 65 A C -0.506 177.077 177.584 -0.001 0.000 1.153 65 A CA 1.622 53.658 52.037 -0.001 0.000 0.692 65 A CB 0.141 19.141 19.000 -0.001 0.000 0.799 65 A HN 0.373 8.522 8.150 -0.002 0.000 0.458 66 S N -3.072 112.627 115.700 -0.001 0.000 2.998 66 S HA 0.248 4.717 4.470 -0.001 0.000 0.323 66 S C -1.308 173.291 174.600 -0.001 0.000 1.141 66 S CA -0.927 57.272 58.200 -0.001 0.000 0.873 66 S CB 0.904 64.103 63.200 -0.001 0.000 1.315 66 S HN -0.603 7.661 8.310 -0.002 0.045 0.637 67 T N 0.000 114.553 114.554 -0.001 0.000 3.816 67 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 67 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 67 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 67 T HN 0.000 8.239 8.240 -0.001 0.000 0.658