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 2jst_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKLREEAAK LFEEWKKLAE EAAKLLEGGG GGGGGELMKL CEEAAKKAEE DATA SEQUENCE LFKLAEERLK KL 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 -0.001 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 K N 1.318 121.713 120.400 -0.007 0.000 1.974 2 K HA -0.073 4.243 4.320 -0.007 0.000 0.211 2 K C 0.582 177.179 176.600 -0.005 0.000 1.039 2 K CA 1.872 58.155 56.287 -0.007 0.000 0.947 2 K CB 0.522 33.017 32.500 -0.008 0.000 0.735 2 K HN 0.054 8.299 8.250 -0.008 0.000 0.441 3 K N -6.396 114.001 120.400 -0.006 0.000 2.256 3 K HA -0.107 4.210 4.320 -0.004 0.000 0.130 3 K C -0.947 175.648 176.600 -0.007 0.000 2.157 3 K CA 0.242 56.526 56.287 -0.005 0.000 1.240 3 K CB 0.766 33.264 32.500 -0.005 0.000 2.378 3 K HN -0.549 7.697 8.250 -0.007 0.000 0.491 4 L N -1.635 119.582 121.223 -0.009 0.000 2.685 4 L HA 0.119 4.451 4.340 -0.013 0.000 0.235 4 L C 0.694 177.554 176.870 -0.017 0.000 1.070 4 L CA 1.395 56.227 54.840 -0.013 0.000 0.888 4 L CB 0.061 42.113 42.059 -0.012 0.000 1.203 4 L HN -0.225 8.000 8.230 -0.009 0.000 0.499 5 R N -1.300 119.191 120.500 -0.015 0.000 2.062 5 R HA -0.218 4.110 4.340 -0.021 0.000 0.229 5 R C 1.921 178.211 176.300 -0.017 0.000 1.128 5 R CA 2.861 58.950 56.100 -0.017 0.000 0.960 5 R CB -0.693 29.599 30.300 -0.013 0.000 0.855 5 R HN 0.015 8.278 8.270 -0.012 0.000 0.432 6 E N -0.603 119.591 120.200 -0.010 0.000 2.219 6 E HA -0.362 3.991 4.350 0.005 0.000 0.198 6 E C 1.358 177.954 176.600 -0.007 0.000 0.998 6 E CA 3.297 59.696 56.400 -0.001 0.000 0.818 6 E CB -0.867 28.835 29.700 0.003 0.000 0.741 6 E HN 0.483 8.837 8.360 -0.009 0.000 0.477 7 E N -2.644 117.544 120.200 -0.021 0.000 2.219 7 E HA -0.278 4.058 4.350 -0.023 0.000 0.198 7 E C 1.874 178.432 176.600 -0.071 0.000 0.998 7 E CA 2.527 58.907 56.400 -0.034 0.000 0.818 7 E CB -0.629 29.051 29.700 -0.034 0.000 0.741 7 E HN 0.295 8.509 8.360 -0.019 0.134 0.477 8 A N -2.338 120.428 122.820 -0.090 0.000 2.014 8 A HA -0.097 4.071 4.320 -0.253 0.000 0.218 8 A C 1.534 178.992 177.584 -0.210 0.000 1.163 8 A CA 2.286 54.208 52.037 -0.191 0.000 0.652 8 A CB -0.675 18.231 19.000 -0.156 0.000 0.808 8 A HN 0.144 8.110 8.150 -0.060 0.148 0.449 9 A N -1.311 121.497 122.820 -0.020 0.000 1.902 9 A HA -0.283 4.231 4.320 0.324 0.000 0.217 9 A C 2.120 179.782 177.584 0.128 0.000 1.181 9 A CA 2.964 55.097 52.037 0.159 0.000 0.623 9 A CB -0.704 18.395 19.000 0.165 0.000 0.818 9 A HN -0.172 7.814 8.150 -0.011 0.158 0.443 10 K N -2.449 117.965 120.400 0.024 0.000 2.097 10 K HA -0.251 4.250 4.320 0.050 -0.151 0.205 10 K C 2.344 178.917 176.600 -0.045 0.000 1.050 10 K CA 2.681 58.974 56.287 0.011 0.000 0.938 10 K CB -0.279 32.222 32.500 0.003 0.000 0.718 10 K HN -0.809 7.443 8.250 0.002 0.000 0.442 11 L N -2.214 118.908 121.223 -0.168 0.000 2.043 11 L HA -0.324 3.965 4.340 -0.084 0.000 0.212 11 L C 2.339 179.035 176.870 -0.291 0.000 1.075 11 L CA 2.757 57.444 54.840 -0.254 0.000 0.752 11 L CB -0.336 41.430 42.059 -0.487 0.000 0.891 11 L HN -0.801 7.210 8.230 -0.191 0.104 0.432 12 F N -4.119 115.671 119.950 -0.266 0.000 2.407 12 F HA -0.220 3.819 4.527 -0.814 0.000 0.299 12 F C 2.057 177.720 175.800 -0.229 0.000 1.097 12 F CA 1.445 59.191 58.000 -0.423 0.000 1.422 12 F CB -1.131 37.656 39.000 -0.356 0.000 1.067 12 F HN -0.800 7.233 8.300 -0.435 0.005 0.539 13 E N -0.062 120.135 120.200 -0.005 0.000 2.118 13 E HA -0.360 3.895 4.350 -0.160 0.000 0.195 13 E C 2.355 178.985 176.600 0.050 0.000 0.992 13 E CA 3.631 60.009 56.400 -0.037 0.000 0.804 13 E CB -0.507 29.194 29.700 0.002 0.000 0.741 13 E HN -0.524 7.673 8.360 0.005 0.166 0.458 14 E N -1.080 119.204 120.200 0.139 0.000 2.158 14 E HA -0.219 4.188 4.350 0.095 0.000 0.191 14 E C 2.314 179.059 176.600 0.241 0.000 0.982 14 E CA 2.481 58.982 56.400 0.168 0.000 0.823 14 E CB -0.366 29.440 29.700 0.176 0.000 0.766 14 E HN -0.739 7.691 8.360 0.140 0.013 0.468 15 W N -0.434 120.872 121.300 0.011 0.000 2.335 15 W HA -0.331 4.343 4.660 0.023 0.000 0.311 15 W C 2.437 178.946 176.519 -0.017 0.000 1.213 15 W CA 3.162 60.520 57.345 0.023 0.000 1.274 15 W CB -0.418 29.098 29.460 0.095 0.000 1.148 15 W HN -0.662 7.812 8.180 0.644 0.092 0.498 16 K N -2.039 118.472 120.400 0.185 0.000 2.228 16 K HA -0.336 4.024 4.320 0.065 0.000 0.202 16 K C 2.001 178.619 176.600 0.031 0.000 1.051 16 K CA 2.534 58.855 56.287 0.056 0.000 0.960 16 K CB -0.286 32.188 32.500 -0.044 0.000 0.743 16 K HN -0.528 7.832 8.250 0.184 0.000 0.458 17 K N 0.177 120.601 120.400 0.040 0.000 1.984 17 K HA -0.260 4.066 4.320 0.011 0.000 0.209 17 K C 2.745 179.353 176.600 0.015 0.000 1.046 17 K CA 3.221 59.522 56.287 0.022 0.000 0.934 17 K CB -0.150 32.367 32.500 0.028 0.000 0.717 17 K HN -0.681 7.477 8.250 0.068 0.132 0.438 18 L N -1.413 119.819 121.223 0.014 0.000 2.127 18 L HA -0.357 3.977 4.340 -0.010 0.000 0.211 18 L C 1.399 178.260 176.870 -0.016 0.000 1.089 18 L CA 2.778 57.611 54.840 -0.011 0.000 0.757 18 L CB -0.235 41.801 42.059 -0.037 0.000 0.899 18 L HN 0.336 8.585 8.230 0.033 0.000 0.434 19 A N -2.545 120.271 122.820 -0.006 0.000 2.070 19 A HA -0.308 4.000 4.320 -0.020 0.000 0.220 19 A C 2.145 179.726 177.584 -0.005 0.000 1.159 19 A CA 2.854 54.886 52.037 -0.008 0.000 0.656 19 A CB -1.019 17.986 19.000 0.008 0.000 0.800 19 A HN -0.338 7.794 8.150 0.009 0.023 0.453 20 E N -1.765 118.434 120.200 -0.002 0.000 2.046 20 E HA -0.351 3.999 4.350 -0.001 0.000 0.190 20 E C 2.393 178.991 176.600 -0.004 0.000 0.982 20 E CA 3.125 59.524 56.400 -0.002 0.000 0.800 20 E CB -0.102 29.598 29.700 0.001 0.000 0.756 20 E HN -0.095 8.096 8.360 0.001 0.170 0.449 21 E N -0.568 119.628 120.200 -0.006 0.000 2.046 21 E HA -0.183 4.163 4.350 -0.006 0.000 0.190 21 E C 2.422 179.015 176.600 -0.012 0.000 0.982 21 E CA 2.593 58.988 56.400 -0.008 0.000 0.800 21 E CB -0.080 29.615 29.700 -0.008 0.000 0.756 21 E HN -0.818 7.539 8.360 -0.005 0.000 0.449 22 A N -1.647 121.163 122.820 -0.017 0.000 2.076 22 A HA -0.232 4.076 4.320 -0.021 0.000 0.220 22 A C 1.964 179.538 177.584 -0.017 0.000 1.160 22 A CA 2.745 54.769 52.037 -0.021 0.000 0.653 22 A CB -0.965 18.016 19.000 -0.032 0.000 0.801 22 A HN 0.522 8.661 8.150 -0.017 0.000 0.455 23 A N -0.429 122.383 122.820 -0.013 0.000 1.855 23 A HA -0.340 3.973 4.320 -0.011 0.000 0.213 23 A C 1.409 178.989 177.584 -0.008 0.000 1.195 23 A CA 2.923 54.954 52.037 -0.010 0.000 0.610 23 A CB -0.464 18.532 19.000 -0.007 0.000 0.837 23 A HN -0.445 7.547 8.150 -0.012 0.151 0.444 24 K N -1.882 118.514 120.400 -0.007 0.000 2.148 24 K HA -0.278 4.040 4.320 -0.005 0.000 0.204 24 K C 1.938 178.534 176.600 -0.007 0.000 1.050 24 K CA 2.513 58.796 56.287 -0.006 0.000 0.942 24 K CB -0.544 31.953 32.500 -0.004 0.000 0.724 24 K HN -0.759 7.487 8.250 -0.007 0.000 0.446 25 L N -2.120 119.098 121.223 -0.009 0.000 2.095 25 L HA -0.249 4.086 4.340 -0.008 0.000 0.204 25 L C 2.793 179.656 176.870 -0.010 0.000 1.080 25 L CA 2.321 57.156 54.840 -0.009 0.000 0.759 25 L CB -0.012 42.041 42.059 -0.011 0.000 0.914 25 L HN -0.009 8.192 8.230 -0.009 0.023 0.439 26 L N -0.340 120.876 121.223 -0.012 0.000 1.990 26 L HA -0.448 3.884 4.340 -0.014 0.000 0.213 26 L C 1.506 178.370 176.870 -0.010 0.000 1.072 26 L CA 2.958 57.790 54.840 -0.012 0.000 0.755 26 L CB 0.031 42.082 42.059 -0.014 0.000 0.889 26 L HN -0.380 7.731 8.230 -0.013 0.111 0.432 27 E N -5.898 114.297 120.200 -0.008 0.000 2.437 27 E HA -0.058 4.288 4.350 -0.007 0.000 0.189 27 E C 1.690 178.286 176.600 -0.006 0.000 1.054 27 E CA -0.248 56.148 56.400 -0.006 0.000 0.874 27 E CB -0.652 29.045 29.700 -0.005 0.000 1.011 27 E HN -0.769 7.586 8.360 -0.008 0.000 0.474 28 G N -1.001 107.796 108.800 -0.006 0.000 2.527 28 G HA2 -0.191 3.766 3.960 -0.005 0.000 0.219 28 G HA3 -0.191 3.817 3.960 -0.006 -0.052 0.219 28 G C -0.108 174.789 174.900 -0.005 0.000 1.117 28 G CA 0.723 45.820 45.100 -0.006 0.000 0.759 28 G HN 0.058 8.096 8.290 -0.007 0.248 0.556 29 G N -1.771 107.026 108.800 -0.005 0.000 2.419 29 G HA2 -0.151 3.807 3.960 -0.005 0.000 0.228 29 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.228 29 G C -0.499 174.398 174.900 -0.006 0.000 1.177 29 G CA -0.241 44.856 45.100 -0.005 0.000 0.876 29 G HN -0.554 7.665 8.290 -0.006 0.067 0.493 30 G N -0.047 108.749 108.800 -0.006 0.000 2.798 30 G HA2 0.240 4.196 3.960 -0.006 0.000 0.200 30 G HA3 0.240 4.196 3.960 -0.008 0.000 0.200 30 G C -0.349 174.547 174.900 -0.006 0.000 1.092 30 G CA 0.380 45.476 45.100 -0.007 0.000 0.800 30 G HN -0.002 8.284 8.290 -0.006 0.000 0.566 31 G N -0.393 108.403 108.800 -0.006 0.000 2.657 31 G HA2 -0.023 3.934 3.960 -0.005 0.000 0.303 31 G HA3 -0.023 3.934 3.960 -0.006 0.000 0.303 31 G C -1.398 173.499 174.900 -0.005 0.000 1.457 31 G CA 0.833 45.930 45.100 -0.006 0.000 0.982 31 G HN -0.224 8.063 8.290 -0.006 0.000 0.583 32 G N 0.490 109.288 108.800 -0.004 0.000 2.760 32 G HA2 0.233 4.190 3.960 -0.004 0.000 0.285 32 G HA3 0.233 4.190 3.960 -0.004 0.000 0.285 32 G C -0.844 174.054 174.900 -0.003 0.000 1.496 32 G CA 0.499 45.596 45.100 -0.004 0.000 1.026 32 G HN -0.177 8.110 8.290 -0.004 0.000 0.536 33 G N 1.216 110.014 108.800 -0.003 0.000 2.828 33 G HA2 0.141 4.099 3.960 -0.003 0.000 0.201 33 G HA3 0.141 4.099 3.960 -0.003 0.000 0.201 33 G C -0.488 174.410 174.900 -0.002 0.000 1.102 33 G CA 0.390 45.488 45.100 -0.003 0.000 0.815 33 G HN 0.296 8.584 8.290 -0.004 0.000 0.590 34 G N -0.252 108.546 108.800 -0.002 0.000 2.704 34 G HA2 0.042 4.001 3.960 -0.002 0.000 0.293 34 G HA3 0.042 4.001 3.960 -0.002 0.000 0.293 34 G C -0.624 174.275 174.900 -0.002 0.000 1.421 34 G CA -0.447 44.651 45.100 -0.002 0.000 0.870 34 G HN -0.666 7.622 8.290 -0.003 0.000 0.492 35 G N -0.240 108.559 108.800 -0.001 0.000 2.404 35 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.215 35 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.215 35 G C 0.939 175.838 174.900 -0.001 0.000 1.174 35 G CA 1.440 46.539 45.100 -0.001 0.000 0.780 35 G HN 0.181 8.470 8.290 -0.001 0.000 0.537 36 E N 0.871 121.070 120.200 -0.001 0.000 2.110 36 E HA -0.223 4.127 4.350 0.000 0.000 0.193 36 E C 2.126 178.725 176.600 -0.001 0.000 0.988 36 E CA 1.963 58.362 56.400 -0.000 0.000 0.804 36 E CB -0.226 29.474 29.700 0.000 0.000 0.745 36 E HN 0.070 8.430 8.360 -0.000 0.000 0.458 37 L N -0.721 120.501 121.223 -0.002 0.000 1.971 37 L HA -0.322 4.016 4.340 -0.002 0.000 0.215 37 L C 1.957 178.825 176.870 -0.004 0.000 1.072 37 L CA 2.900 57.739 54.840 -0.003 0.000 0.758 37 L CB -0.402 41.655 42.059 -0.003 0.000 0.889 37 L HN -0.339 7.877 8.230 -0.002 0.014 0.433 38 M N -1.958 117.640 119.600 -0.004 0.000 2.296 38 M HA -0.328 4.147 4.480 -0.007 0.000 0.265 38 M C 2.010 178.307 176.300 -0.004 0.000 1.064 38 M CA 2.657 57.954 55.300 -0.005 0.000 1.109 38 M CB -0.707 31.890 32.600 -0.005 0.000 1.396 38 M HN -0.691 7.597 8.290 -0.003 0.000 0.430 39 K N 0.218 120.617 120.400 -0.002 0.000 2.218 39 K HA -0.303 4.017 4.320 -0.000 0.000 0.205 39 K C 1.900 178.500 176.600 0.000 0.000 1.046 39 K CA 3.123 59.410 56.287 -0.000 0.000 0.933 39 K CB -0.360 32.141 32.500 0.001 0.000 0.728 39 K HN -0.325 7.790 8.250 -0.002 0.133 0.454 40 L N -2.448 118.774 121.223 -0.001 0.000 2.191 40 L HA -0.323 4.019 4.340 0.002 0.000 0.212 40 L C 1.722 178.590 176.870 -0.003 0.000 1.103 40 L CA 2.337 57.176 54.840 -0.001 0.000 0.769 40 L CB -0.156 41.902 42.059 -0.002 0.000 0.908 40 L HN -0.605 7.489 8.230 -0.002 0.135 0.438 41 C N -2.170 117.126 119.300 -0.007 0.000 2.476 41 C HA -0.315 4.134 4.460 -0.017 0.000 0.278 41 C C 2.158 177.143 174.990 -0.007 0.000 1.274 41 C CA 3.824 62.834 59.018 -0.012 0.000 1.713 41 C CB -0.254 27.477 27.740 -0.015 0.000 2.039 41 C HN 0.007 8.081 8.230 -0.006 0.152 0.484 42 E N 0.265 120.464 120.200 -0.002 0.000 2.204 42 E HA -0.295 4.056 4.350 0.002 0.000 0.194 42 E C 2.195 178.801 176.600 0.010 0.000 0.989 42 E CA 2.591 58.992 56.400 0.003 0.000 0.824 42 E CB -0.512 29.189 29.700 0.003 0.000 0.756 42 E HN -0.503 7.856 8.360 -0.003 0.000 0.477 43 E N -1.100 119.106 120.200 0.010 0.000 2.209 43 E HA -0.318 4.041 4.350 0.016 0.000 0.196 43 E C 1.728 178.345 176.600 0.030 0.000 0.993 43 E CA 2.775 59.185 56.400 0.017 0.000 0.819 43 E CB -0.497 29.211 29.700 0.014 0.000 0.745 43 E HN -0.300 7.939 8.360 0.006 0.125 0.477 44 A N -1.325 121.513 122.820 0.030 0.000 1.917 44 A HA -0.283 4.079 4.320 0.071 0.000 0.219 44 A C 1.815 179.457 177.584 0.097 0.000 1.182 44 A CA 3.033 55.104 52.037 0.057 0.000 0.633 44 A CB -0.895 18.116 19.000 0.017 0.000 0.819 44 A HN -0.409 7.610 8.150 0.015 0.141 0.448 45 A N -4.408 118.450 122.820 0.065 0.000 2.067 45 A HA -0.287 4.091 4.320 0.096 0.000 0.217 45 A C 1.749 179.351 177.584 0.031 0.000 1.156 45 A CA 2.159 54.231 52.037 0.058 0.000 0.683 45 A CB -0.514 18.505 19.000 0.032 0.000 0.808 45 A HN -0.226 7.943 8.150 0.041 0.006 0.455 46 K N -1.254 119.163 120.400 0.028 0.000 2.025 46 K HA -0.273 4.055 4.320 0.014 0.000 0.207 46 K C 2.429 179.036 176.600 0.012 0.000 1.049 46 K CA 3.218 59.515 56.287 0.017 0.000 0.933 46 K CB -0.125 32.385 32.500 0.016 0.000 0.714 46 K HN -0.617 7.489 8.250 0.032 0.162 0.438 47 K N -1.136 119.278 120.400 0.023 0.000 1.984 47 K HA -0.261 4.060 4.320 0.002 0.000 0.209 47 K C 2.197 178.779 176.600 -0.031 0.000 1.046 47 K CA 3.079 59.374 56.287 0.013 0.000 0.934 47 K CB -0.372 32.155 32.500 0.045 0.000 0.717 47 K HN -0.213 8.060 8.250 0.038 0.000 0.438 48 A N -2.082 120.727 122.820 -0.018 0.000 2.032 48 A HA -0.248 3.869 4.320 -0.338 0.000 0.221 48 A C 2.005 179.446 177.584 -0.238 0.000 1.165 48 A CA 2.918 54.838 52.037 -0.195 0.000 0.645 48 A CB -0.955 18.022 19.000 -0.038 0.000 0.807 48 A HN -0.436 7.755 8.150 0.069 0.000 0.453 49 E N -1.496 118.656 120.200 -0.081 0.000 2.072 49 E HA -0.298 4.082 4.350 0.050 0.000 0.190 49 E C 1.869 178.486 176.600 0.028 0.000 0.982 49 E CA 3.126 59.531 56.400 0.009 0.000 0.803 49 E CB -0.399 29.315 29.700 0.022 0.000 0.755 49 E HN -0.354 7.847 8.360 -0.041 0.135 0.453 50 E N -1.249 118.938 120.200 -0.022 0.000 2.049 50 E HA -0.316 4.026 4.350 -0.013 0.000 0.198 50 E C 2.670 179.232 176.600 -0.063 0.000 1.007 50 E CA 2.847 59.229 56.400 -0.031 0.000 0.809 50 E CB -0.122 29.560 29.700 -0.030 0.000 0.749 50 E HN -0.601 7.659 8.360 -0.028 0.083 0.450 51 L N -4.566 116.584 121.223 -0.120 0.000 2.156 51 L HA -0.160 4.115 4.340 -0.109 0.000 0.208 51 L C 1.568 178.326 176.870 -0.186 0.000 1.095 51 L CA 3.021 57.763 54.840 -0.163 0.000 0.770 51 L CB -0.712 41.210 42.059 -0.229 0.000 0.914 51 L HN -0.677 7.470 8.230 -0.139 0.000 0.439 52 F N 0.656 120.374 119.950 -0.386 0.000 2.333 52 F HA -0.371 3.958 4.527 -0.331 0.000 0.300 52 F C 1.015 176.742 175.800 -0.122 0.000 1.083 52 F CA 2.932 60.749 58.000 -0.305 0.000 1.395 52 F CB -0.008 38.818 39.000 -0.290 0.000 1.056 52 F HN -0.172 7.934 8.300 -0.142 0.109 0.529 53 K N 0.012 120.284 120.400 -0.212 0.000 1.991 53 K HA -0.223 4.023 4.320 -0.357 -0.140 0.207 53 K C 2.412 178.875 176.600 -0.229 0.000 1.045 53 K CA 2.692 58.833 56.287 -0.243 0.000 0.937 53 K CB -0.136 32.304 32.500 -0.100 0.000 0.720 53 K HN -0.610 7.443 8.250 -0.080 0.149 0.438 54 L N -0.757 120.376 121.223 -0.149 0.000 2.217 54 L HA -0.081 4.196 4.340 -0.104 0.000 0.211 54 L C 2.348 179.151 176.870 -0.111 0.000 1.107 54 L CA 1.504 56.278 54.840 -0.110 0.000 0.783 54 L CB -1.118 40.898 42.059 -0.072 0.000 0.919 54 L HN -0.547 7.609 8.230 -0.124 0.000 0.442 55 A N -1.100 121.644 122.820 -0.126 0.000 2.076 55 A HA -0.337 3.975 4.320 -0.013 0.000 0.220 55 A C 1.568 179.094 177.584 -0.097 0.000 1.160 55 A CA 3.010 55.011 52.037 -0.060 0.000 0.653 55 A CB -0.737 18.289 19.000 0.044 0.000 0.801 55 A HN 0.390 8.416 8.150 -0.156 0.030 0.455 56 E N -3.119 116.961 120.200 -0.201 0.000 2.216 56 E HA -0.303 3.960 4.350 -0.144 0.000 0.192 56 E C 2.067 178.604 176.600 -0.106 0.000 0.988 56 E CA 2.011 58.303 56.400 -0.180 0.000 0.834 56 E CB -0.277 29.262 29.700 -0.267 0.000 0.772 56 E HN -0.503 7.654 8.360 -0.270 0.041 0.479 57 E N 0.477 120.620 120.200 -0.095 0.000 2.051 57 E HA -0.349 3.964 4.350 -0.062 0.000 0.192 57 E C 1.579 178.153 176.600 -0.045 0.000 0.991 57 E CA 2.923 59.285 56.400 -0.064 0.000 0.799 57 E CB -0.015 29.651 29.700 -0.057 0.000 0.748 57 E HN -0.166 7.968 8.360 -0.112 0.158 0.449 58 R N -3.148 117.329 120.500 -0.038 0.000 2.193 58 R HA -0.149 4.178 4.340 -0.022 0.000 0.213 58 R C 0.892 177.179 176.300 -0.022 0.000 1.055 58 R CA 1.841 57.927 56.100 -0.024 0.000 0.995 58 R CB -0.228 30.063 30.300 -0.015 0.000 0.893 58 R HN -0.601 7.643 8.270 -0.043 0.000 0.459 59 L N -0.363 120.843 121.223 -0.028 0.000 2.121 59 L HA -0.042 4.289 4.340 -0.016 0.000 0.200 59 L C 0.055 176.910 176.870 -0.025 0.000 1.132 59 L CA 1.199 56.026 54.840 -0.023 0.000 0.782 59 L CB 0.608 42.654 42.059 -0.021 0.000 0.940 59 L HN -0.495 7.572 8.230 -0.040 0.139 0.458 60 K N -2.353 118.026 120.400 -0.035 0.000 2.416 60 K HA 0.167 4.521 4.320 -0.022 -0.047 0.244 60 K C -0.584 175.995 176.600 -0.034 0.000 1.044 60 K CA -1.632 54.637 56.287 -0.030 0.000 0.972 60 K CB 0.809 33.291 32.500 -0.030 0.000 1.286 60 K HN -0.407 7.732 8.250 -0.049 0.081 0.500 61 K N -0.062 120.321 120.400 -0.028 0.000 2.423 61 K HA 0.147 4.448 4.320 -0.030 0.000 0.234 61 K C -0.792 175.791 176.600 -0.029 0.000 1.051 61 K CA -1.189 55.081 56.287 -0.027 0.000 1.021 61 K CB -0.783 31.706 32.500 -0.020 0.000 1.474 61 K HN 0.210 8.446 8.250 -0.023 0.000 0.474 62 L N 0.000 121.200 121.223 -0.038 0.000 0.000 62 L HA 0.000 4.319 4.340 -0.035 0.000 0.000 62 L CA 0.000 54.817 54.840 -0.038 0.000 0.000 62 L CB 0.000 42.028 42.059 -0.052 0.000 0.000 62 L HN 0.000 8.203 8.230 -0.045 0.000 0.000