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_A 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 1.314 121.710 120.400 -0.007 0.000 1.974 2 K HA -0.072 4.244 4.320 -0.007 0.000 0.211 2 K C 0.578 177.174 176.600 -0.005 0.000 1.039 2 K CA 1.869 58.152 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 0.055 8.300 8.250 -0.008 0.000 0.441 3 K N -6.392 114.005 120.400 -0.006 0.000 2.256 3 K HA -0.107 4.210 4.320 -0.004 0.000 0.130 3 K C -0.945 175.651 176.600 -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 -1.633 119.584 121.223 -0.010 0.000 2.685 4 L HA 0.119 4.451 4.340 -0.013 0.000 0.235 4 L C 0.694 177.553 176.870 -0.018 0.000 1.070 4 L CA 1.397 56.230 54.840 -0.013 0.000 0.888 4 L CB 0.060 42.112 42.059 -0.012 0.000 1.203 4 L HN -0.224 8.000 8.230 -0.009 0.000 0.499 5 R N -1.303 119.188 120.500 -0.015 0.000 2.062 5 R HA -0.217 4.110 4.340 -0.022 0.000 0.229 5 R C 1.921 178.210 176.300 -0.018 0.000 1.128 5 R CA 2.859 58.948 56.100 -0.017 0.000 0.960 5 R CB -0.692 29.600 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 -0.605 119.589 120.200 -0.010 0.000 2.219 6 E HA -0.361 3.991 4.350 0.004 0.000 0.198 6 E C 1.357 177.953 176.600 -0.007 0.000 0.998 6 E CA 3.295 59.694 56.400 -0.002 0.000 0.818 6 E CB -0.867 28.834 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 1.873 178.430 176.600 -0.072 0.000 0.998 7 E CA 2.526 58.906 56.400 -0.034 0.000 0.818 7 E CB -0.628 29.051 29.700 -0.034 0.000 0.741 7 E HN 0.294 8.509 8.360 -0.019 0.134 0.477 8 A N -2.338 120.427 122.820 -0.091 0.000 2.014 8 A HA -0.096 4.071 4.320 -0.255 0.000 0.218 8 A C 1.533 178.990 177.584 -0.213 0.000 1.163 8 A CA 2.283 54.204 52.037 -0.193 0.000 0.652 8 A CB -0.675 18.230 19.000 -0.158 0.000 0.808 8 A HN 0.144 8.109 8.150 -0.061 0.148 0.449 9 A N -1.306 121.501 122.820 -0.022 0.000 1.902 9 A HA -0.283 4.230 4.320 0.322 0.000 0.217 9 A C 2.121 179.781 177.584 0.128 0.000 1.181 9 A CA 2.966 55.098 52.037 0.158 0.000 0.623 9 A CB -0.704 18.394 19.000 0.164 0.000 0.818 9 A HN -0.171 7.814 8.150 -0.012 0.158 0.443 10 K N -2.451 117.964 120.400 0.024 0.000 2.097 10 K HA -0.250 4.249 4.320 0.050 -0.149 0.205 10 K C 2.338 178.911 176.600 -0.046 0.000 1.050 10 K CA 2.680 58.973 56.287 0.011 0.000 0.938 10 K CB -0.281 32.221 32.500 0.003 0.000 0.718 10 K HN -0.808 7.443 8.250 0.002 0.000 0.442 11 L N -2.198 118.923 121.223 -0.170 0.000 2.043 11 L HA -0.324 3.966 4.340 -0.083 0.000 0.212 11 L C 2.338 179.031 176.870 -0.295 0.000 1.075 11 L CA 2.764 57.450 54.840 -0.256 0.000 0.752 11 L CB -0.340 41.425 42.059 -0.490 0.000 0.891 11 L HN -0.799 7.211 8.230 -0.193 0.104 0.432 12 F N -4.094 115.695 119.950 -0.268 0.000 2.407 12 F HA -0.219 3.823 4.527 -0.808 0.000 0.299 12 F C 2.066 177.728 175.800 -0.229 0.000 1.097 12 F CA 1.476 59.223 58.000 -0.422 0.000 1.422 12 F CB -1.133 37.657 39.000 -0.351 0.000 1.067 12 F HN -0.803 7.229 8.300 -0.439 0.005 0.539 13 E N -0.053 120.144 120.200 -0.005 0.000 2.118 13 E HA -0.358 3.896 4.350 -0.161 0.000 0.195 13 E C 2.354 178.984 176.600 0.050 0.000 0.992 13 E CA 3.643 60.020 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 -0.530 7.668 8.360 0.005 0.165 0.458 14 E N -1.063 119.220 120.200 0.139 0.000 2.158 14 E HA -0.219 4.188 4.350 0.096 0.000 0.191 14 E C 2.319 179.064 176.600 0.242 0.000 0.982 14 E CA 2.487 58.988 56.400 0.169 0.000 0.823 14 E CB -0.359 29.447 29.700 0.177 0.000 0.766 14 E HN -0.733 7.698 8.360 0.140 0.013 0.468 15 W N -0.448 120.859 121.300 0.011 0.000 2.335 15 W HA -0.328 4.346 4.660 0.023 0.000 0.311 15 W C 2.435 178.944 176.519 -0.016 0.000 1.213 15 W CA 3.138 60.497 57.345 0.023 0.000 1.274 15 W CB -0.413 29.104 29.460 0.095 0.000 1.148 15 W HN -0.665 7.811 8.180 0.645 0.091 0.498 16 K N -2.023 118.489 120.400 0.186 0.000 2.228 16 K HA -0.335 4.025 4.320 0.066 0.000 0.202 16 K C 1.996 178.615 176.600 0.031 0.000 1.051 16 K CA 2.525 58.846 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 -0.519 7.842 8.250 0.185 0.000 0.458 17 K N 0.186 120.610 120.400 0.040 0.000 1.984 17 K HA -0.261 4.065 4.320 0.011 0.000 0.209 17 K C 2.741 179.350 176.600 0.015 0.000 1.046 17 K CA 3.227 59.528 56.287 0.022 0.000 0.934 17 K CB -0.153 32.363 32.500 0.028 0.000 0.717 17 K HN -0.679 7.479 8.250 0.068 0.133 0.438 18 L N -1.414 119.817 121.223 0.014 0.000 2.127 18 L HA -0.358 3.976 4.340 -0.010 0.000 0.211 18 L C 1.403 178.264 176.870 -0.016 0.000 1.089 18 L CA 2.783 57.617 54.840 -0.011 0.000 0.757 18 L CB -0.237 41.800 42.059 -0.037 0.000 0.899 18 L HN 0.303 8.553 8.230 0.032 0.000 0.434 19 A N -2.544 120.273 122.820 -0.006 0.000 2.070 19 A HA -0.311 3.997 4.320 -0.020 0.000 0.220 19 A C 2.159 179.740 177.584 -0.005 0.000 1.159 19 A CA 2.860 54.892 52.037 -0.007 0.000 0.656 19 A CB -1.022 17.983 19.000 0.008 0.000 0.800 19 A HN -0.337 7.796 8.150 0.010 0.023 0.453 20 E N -1.772 118.427 120.200 -0.001 0.000 2.046 20 E HA -0.352 3.997 4.350 -0.001 0.000 0.190 20 E C 2.394 178.992 176.600 -0.004 0.000 0.982 20 E CA 3.128 59.527 56.400 -0.001 0.000 0.800 20 E CB -0.108 29.593 29.700 0.001 0.000 0.756 20 E HN -0.087 8.104 8.360 0.002 0.170 0.449 21 E N -0.569 119.628 120.200 -0.006 0.000 2.046 21 E HA -0.184 4.163 4.350 -0.006 0.000 0.190 21 E C 2.424 179.017 176.600 -0.011 0.000 0.982 21 E CA 2.591 58.986 56.400 -0.008 0.000 0.800 21 E CB -0.081 29.614 29.700 -0.008 0.000 0.756 21 E HN -0.820 7.537 8.360 -0.005 0.000 0.449 22 A N -1.646 121.164 122.820 -0.016 0.000 2.076 22 A HA -0.232 4.075 4.320 -0.021 0.000 0.220 22 A C 1.967 179.541 177.584 -0.017 0.000 1.160 22 A CA 2.749 54.774 52.037 -0.021 0.000 0.653 22 A CB -0.964 18.017 19.000 -0.031 0.000 0.801 22 A HN 0.531 8.671 8.150 -0.017 0.000 0.455 23 A N -0.428 122.384 122.820 -0.013 0.000 1.855 23 A HA -0.341 3.972 4.320 -0.011 0.000 0.213 23 A C 1.410 178.990 177.584 -0.008 0.000 1.195 23 A CA 2.923 54.954 52.037 -0.010 0.000 0.610 23 A CB -0.465 18.531 19.000 -0.006 0.000 0.837 23 A HN -0.445 7.548 8.150 -0.012 0.151 0.444 24 K N -1.886 118.510 120.400 -0.007 0.000 2.148 24 K HA -0.278 4.039 4.320 -0.005 0.000 0.204 24 K C 1.936 178.532 176.600 -0.007 0.000 1.050 24 K CA 2.512 58.796 56.287 -0.005 0.000 0.942 24 K CB -0.545 31.953 32.500 -0.004 0.000 0.724 24 K HN -0.759 7.487 8.250 -0.006 0.000 0.446 25 L N -2.132 119.086 121.223 -0.008 0.000 2.095 25 L HA -0.249 4.086 4.340 -0.008 0.000 0.204 25 L C 2.792 179.656 176.870 -0.010 0.000 1.080 25 L CA 2.317 57.151 54.840 -0.009 0.000 0.759 25 L CB -0.010 42.043 42.059 -0.011 0.000 0.914 25 L HN -0.012 8.189 8.230 -0.009 0.023 0.439 26 L N -0.338 120.878 121.223 -0.012 0.000 1.990 26 L HA -0.449 3.883 4.340 -0.013 0.000 0.213 26 L C 1.506 178.371 176.870 -0.009 0.000 1.072 26 L CA 2.958 57.791 54.840 -0.012 0.000 0.755 26 L CB 0.031 42.082 42.059 -0.013 0.000 0.889 26 L HN -0.380 7.732 8.230 -0.012 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 -0.006 0.000 0.189 27 E C 1.690 178.287 176.600 -0.006 0.000 1.054 27 E CA -0.249 56.148 56.400 -0.006 0.000 0.874 27 E CB -0.656 29.041 29.700 -0.005 0.000 1.011 27 E HN -0.768 7.587 8.360 -0.008 0.000 0.474 28 G N -1.004 107.792 108.800 -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 -0.109 174.788 174.900 -0.005 0.000 1.117 28 G CA 0.722 45.819 45.100 -0.005 0.000 0.759 28 G HN 0.059 8.098 8.290 -0.007 0.248 0.556 29 G N -1.770 107.027 108.800 -0.005 0.000 2.419 29 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.228 29 G HA3 -0.151 3.807 3.960 -0.005 0.000 0.228 29 G C -0.500 174.397 174.900 -0.005 0.000 1.177 29 G CA -0.241 44.856 45.100 -0.005 0.000 0.876 29 G HN -0.555 7.664 8.290 -0.006 0.067 0.493 30 G N -0.044 108.752 108.800 -0.006 0.000 2.798 30 G HA2 0.241 4.197 3.960 -0.006 0.000 0.200 30 G HA3 0.241 4.196 3.960 -0.008 0.000 0.200 30 G C -0.350 174.546 174.900 -0.006 0.000 1.092 30 G CA 0.382 45.478 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 -0.386 108.410 108.800 -0.006 0.000 2.657 31 G HA2 -0.022 3.935 3.960 -0.005 0.000 0.303 31 G HA3 -0.022 3.934 3.960 -0.006 0.000 0.303 31 G C -1.395 173.501 174.900 -0.005 0.000 1.457 31 G CA 0.835 45.931 45.100 -0.006 0.000 0.982 31 G HN -0.223 8.064 8.290 -0.006 0.000 0.583 32 G N 0.502 109.299 108.800 -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 4.191 3.960 -0.004 0.000 0.285 32 G C -0.843 174.055 174.900 -0.003 0.000 1.496 32 G CA 0.499 45.596 45.100 -0.004 0.000 1.026 32 G HN -0.178 8.110 8.290 -0.004 0.000 0.536 33 G N 1.217 110.015 108.800 -0.003 0.000 2.828 33 G HA2 0.141 4.100 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 -0.488 174.411 174.900 -0.002 0.000 1.102 33 G CA 0.390 45.488 45.100 -0.003 0.000 0.815 33 G HN 0.297 8.585 8.290 -0.004 0.000 0.590 34 G N -0.253 108.545 108.800 -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 -0.626 174.273 174.900 -0.002 0.000 1.421 34 G CA -0.447 44.652 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 -0.249 108.550 108.800 -0.001 0.000 2.404 35 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.215 35 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.215 35 G C 0.937 175.836 174.900 -0.001 0.000 1.174 35 G CA 1.435 46.534 45.100 -0.001 0.000 0.780 35 G HN 0.180 8.470 8.290 -0.001 0.000 0.537 36 E N 0.875 121.075 120.200 -0.000 0.000 2.110 36 E HA -0.223 4.127 4.350 0.000 0.000 0.193 36 E C 2.125 178.724 176.600 -0.001 0.000 0.988 36 E CA 1.961 58.361 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 0.071 8.431 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 4.017 4.340 -0.002 0.000 0.215 37 L C 1.954 178.822 176.870 -0.004 0.000 1.072 37 L CA 2.902 57.740 54.840 -0.003 0.000 0.758 37 L CB -0.401 41.656 42.059 -0.003 0.000 0.889 37 L HN -0.338 7.877 8.230 -0.001 0.014 0.433 38 M N -1.970 117.628 119.600 -0.004 0.000 2.296 38 M HA -0.327 4.149 4.480 -0.007 0.000 0.265 38 M C 2.009 178.306 176.300 -0.004 0.000 1.064 38 M CA 2.647 57.944 55.300 -0.005 0.000 1.109 38 M CB -0.706 31.891 32.600 -0.005 0.000 1.396 38 M HN -0.692 7.596 8.290 -0.003 0.000 0.430 39 K N 0.224 120.623 120.400 -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 0.001 0.000 1.046 39 K CA 3.127 59.414 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 -0.324 7.793 8.250 -0.002 0.133 0.454 40 L N -2.459 118.764 121.223 -0.001 0.000 2.191 40 L HA -0.322 4.020 4.340 0.003 0.000 0.212 40 L C 1.716 178.585 176.870 -0.002 0.000 1.103 40 L CA 2.338 57.178 54.840 -0.000 0.000 0.769 40 L CB -0.152 41.905 42.059 -0.002 0.000 0.908 40 L HN -0.606 7.489 8.230 -0.002 0.134 0.438 41 C N -2.182 117.114 119.300 -0.006 0.000 2.476 41 C HA -0.313 4.138 4.460 -0.016 0.000 0.278 41 C C 2.158 177.144 174.990 -0.007 0.000 1.274 41 C CA 3.802 62.813 59.018 -0.011 0.000 1.713 41 C CB -0.246 27.485 27.740 -0.015 0.000 2.039 41 C HN 0.003 8.078 8.230 -0.006 0.152 0.484 42 E N 0.277 120.476 120.200 -0.002 0.000 2.204 42 E HA -0.296 4.056 4.350 0.002 0.000 0.194 42 E C 2.192 178.799 176.600 0.010 0.000 0.989 42 E CA 2.594 58.996 56.400 0.003 0.000 0.824 42 E CB -0.511 29.190 29.700 0.003 0.000 0.756 42 E HN -0.509 7.850 8.360 -0.003 0.000 0.477 43 E N -1.106 119.100 120.200 0.010 0.000 2.219 43 E HA -0.318 4.041 4.350 0.016 0.000 0.198 43 E C 1.725 178.342 176.600 0.030 0.000 0.998 43 E CA 2.770 59.181 56.400 0.017 0.000 0.818 43 E CB -0.498 29.210 29.700 0.014 0.000 0.741 43 E HN -0.300 7.938 8.360 0.006 0.125 0.477 44 A N -1.320 121.519 122.820 0.031 0.000 1.917 44 A HA -0.283 4.080 4.320 0.071 0.000 0.219 44 A C 1.813 179.455 177.584 0.096 0.000 1.182 44 A CA 3.033 55.105 52.037 0.058 0.000 0.633 44 A CB -0.894 18.118 19.000 0.021 0.000 0.819 44 A HN -0.410 7.608 8.150 0.016 0.141 0.448 45 A N -4.417 118.441 122.820 0.064 0.000 2.067 45 A HA -0.286 4.090 4.320 0.094 0.000 0.217 45 A C 1.747 179.349 177.584 0.029 0.000 1.156 45 A CA 2.153 54.225 52.037 0.057 0.000 0.683 45 A CB -0.515 18.504 19.000 0.031 0.000 0.808 45 A HN -0.225 7.943 8.150 0.041 0.006 0.455 46 K N -1.235 119.182 120.400 0.027 0.000 2.025 46 K HA -0.274 4.054 4.320 0.013 0.000 0.207 46 K C 2.430 179.036 176.600 0.011 0.000 1.049 46 K CA 3.220 59.517 56.287 0.016 0.000 0.933 46 K CB -0.125 32.384 32.500 0.015 0.000 0.714 46 K HN -0.613 7.493 8.250 0.031 0.162 0.438 47 K N -1.139 119.274 120.400 0.022 0.000 1.984 47 K HA -0.262 4.059 4.320 0.001 0.000 0.209 47 K C 2.198 178.778 176.600 -0.034 0.000 1.046 47 K CA 3.083 59.377 56.287 0.011 0.000 0.934 47 K CB -0.373 32.153 32.500 0.043 0.000 0.717 47 K HN -0.213 8.059 8.250 0.037 0.000 0.438 48 A N -2.082 120.725 122.820 -0.022 0.000 2.032 48 A HA -0.248 3.868 4.320 -0.340 0.000 0.221 48 A C 2.006 179.447 177.584 -0.239 0.000 1.165 48 A CA 2.920 54.837 52.037 -0.199 0.000 0.645 48 A CB -0.955 18.017 19.000 -0.047 0.000 0.807 48 A HN -0.438 7.750 8.150 0.063 0.000 0.453 49 E N -1.496 118.654 120.200 -0.083 0.000 2.072 49 E HA -0.299 4.080 4.350 0.048 0.000 0.190 49 E C 1.874 178.491 176.600 0.028 0.000 0.982 49 E CA 3.134 59.539 56.400 0.007 0.000 0.803 49 E CB -0.401 29.311 29.700 0.021 0.000 0.755 49 E HN -0.353 7.847 8.360 -0.043 0.134 0.453 50 E N -1.265 118.921 120.200 -0.023 0.000 2.049 50 E HA -0.315 4.027 4.350 -0.013 0.000 0.198 50 E C 2.673 179.235 176.600 -0.063 0.000 1.007 50 E CA 2.845 59.227 56.400 -0.031 0.000 0.809 50 E CB -0.123 29.558 29.700 -0.031 0.000 0.749 50 E HN -0.609 7.650 8.360 -0.029 0.083 0.450 51 L N -4.560 116.591 121.223 -0.120 0.000 2.156 51 L HA -0.160 4.114 4.340 -0.109 0.000 0.208 51 L C 1.566 178.325 176.870 -0.185 0.000 1.095 51 L CA 3.018 57.761 54.840 -0.163 0.000 0.770 51 L CB -0.713 41.209 42.059 -0.228 0.000 0.914 51 L HN -0.674 7.472 8.230 -0.139 0.000 0.439 52 F N 0.658 120.377 119.950 -0.386 0.000 2.333 52 F HA -0.372 3.957 4.527 -0.330 0.000 0.300 52 F C 1.014 176.741 175.800 -0.121 0.000 1.083 52 F CA 2.939 60.757 58.000 -0.304 0.000 1.395 52 F CB -0.010 38.817 39.000 -0.289 0.000 1.056 52 F HN -0.170 7.935 8.300 -0.141 0.110 0.529 53 K N 0.000 120.273 120.400 -0.212 0.000 1.991 53 K HA -0.223 4.023 4.320 -0.356 -0.140 0.207 53 K C 2.410 178.874 176.600 -0.228 0.000 1.045 53 K CA 2.691 58.832 56.287 -0.242 0.000 0.937 53 K CB -0.137 32.304 32.500 -0.099 0.000 0.720 53 K HN -0.617 7.437 8.250 -0.079 0.149 0.438 54 L N -0.758 120.376 121.223 -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 -1.116 40.900 42.059 -0.071 0.000 0.919 54 L HN -0.544 7.612 8.230 -0.124 0.000 0.442 55 A N -1.098 121.646 122.820 -0.126 0.000 2.076 55 A HA -0.337 3.975 4.320 -0.013 0.000 0.220 55 A C 1.567 179.093 177.584 -0.097 0.000 1.160 55 A CA 3.010 55.011 52.037 -0.059 0.000 0.653 55 A CB -0.737 18.290 19.000 0.046 0.000 0.801 55 A HN 0.390 8.416 8.150 -0.156 0.030 0.455 56 E N -3.117 116.963 120.200 -0.201 0.000 2.216 56 E HA -0.304 3.959 4.350 -0.144 0.000 0.192 56 E C 2.068 178.605 176.600 -0.106 0.000 0.988 56 E CA 2.014 58.306 56.400 -0.180 0.000 0.834 56 E CB -0.279 29.261 29.700 -0.267 0.000 0.772 56 E HN -0.503 7.655 8.360 -0.270 0.041 0.479 57 E N 0.471 120.614 120.200 -0.095 0.000 2.051 57 E HA -0.349 3.964 4.350 -0.062 0.000 0.192 57 E C 1.579 178.152 176.600 -0.045 0.000 0.991 57 E CA 2.922 59.284 56.400 -0.063 0.000 0.799 57 E CB -0.016 29.650 29.700 -0.057 0.000 0.748 57 E HN -0.171 7.964 8.360 -0.112 0.158 0.449 58 R N -3.147 117.330 120.500 -0.038 0.000 2.193 58 R HA -0.149 4.177 4.340 -0.022 0.000 0.213 58 R C 0.892 177.178 176.300 -0.022 0.000 1.055 58 R CA 1.840 57.925 56.100 -0.024 0.000 0.995 58 R CB -0.229 30.062 30.300 -0.015 0.000 0.893 58 R HN -0.600 7.644 8.270 -0.043 0.000 0.459 59 L N -0.365 120.841 121.223 -0.029 0.000 2.121 59 L HA -0.042 4.289 4.340 -0.016 0.000 0.200 59 L C 0.056 176.911 176.870 -0.025 0.000 1.132 59 L CA 1.199 56.025 54.840 -0.023 0.000 0.782 59 L CB 0.608 42.654 42.059 -0.022 0.000 0.940 59 L HN -0.495 7.572 8.230 -0.040 0.139 0.458 60 K N -2.361 118.018 120.400 -0.035 0.000 2.416 60 K HA 0.168 4.522 4.320 -0.022 -0.047 0.244 60 K C -0.590 175.989 176.600 -0.034 0.000 1.044 60 K CA -1.634 54.635 56.287 -0.030 0.000 0.972 60 K CB 0.814 33.295 32.500 -0.031 0.000 1.286 60 K HN -0.408 7.731 8.250 -0.049 0.081 0.500 61 K N -0.060 120.323 120.400 -0.028 0.000 2.423 61 K HA 0.147 4.448 4.320 -0.030 0.000 0.234 61 K C -0.791 175.792 176.600 -0.029 0.000 1.051 61 K CA -1.192 55.078 56.287 -0.027 0.000 1.021 61 K CB -0.774 31.714 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