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 2k28_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSEHVFAVES IEKKRIRKGR VEYLVKWRGW SPKYNTWEPE ENILDPRLLI DATA SEQUENCE AFQNRERQEQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N 2.582 118.268 115.700 -0.024 0.000 2.499 2 S HA 0.202 4.642 4.470 -0.051 0.000 0.275 2 S C 0.595 175.177 174.600 -0.030 0.000 1.257 2 S CA 0.149 58.323 58.200 -0.043 0.000 1.050 2 S CB 1.279 64.448 63.200 -0.053 0.000 0.937 2 S HN 0.115 8.411 8.310 -0.024 0.000 0.490 3 E N 3.596 123.774 120.200 -0.036 0.000 2.110 3 E HA -0.176 4.195 4.350 0.035 0.000 0.193 3 E C -0.247 176.416 176.600 0.106 0.000 0.988 3 E CA 1.401 57.821 56.400 0.034 0.000 0.804 3 E CB 0.441 30.185 29.700 0.074 0.000 0.745 3 E HN 0.491 8.814 8.360 -0.063 0.000 0.458 4 H N -3.391 115.726 119.070 0.078 0.000 2.877 4 H HA 0.209 4.806 4.556 0.070 0.000 0.347 4 H C -1.761 173.672 175.328 0.174 0.000 1.042 4 H CA -1.163 54.948 56.048 0.104 0.000 1.276 4 H CB 1.529 31.355 29.762 0.107 0.000 1.681 4 H HN -0.602 7.507 8.280 -0.266 0.011 0.521 5 V N 4.699 124.727 119.914 0.190 0.000 2.408 5 V HA 0.084 4.241 4.120 0.062 0.000 0.267 5 V C -0.517 175.753 176.094 0.294 0.000 1.047 5 V CA -0.384 62.001 62.300 0.143 0.000 0.937 5 V CB -0.442 31.420 31.823 0.065 0.000 0.999 5 V HN 0.129 8.427 8.190 0.180 0.000 0.472 6 F N 4.549 124.579 119.950 0.133 0.000 2.361 6 F HA 0.358 5.012 4.527 0.211 0.000 0.364 6 F C -1.707 174.296 175.800 0.338 0.000 1.120 6 F CA -1.986 56.109 58.000 0.159 0.000 1.102 6 F CB 0.335 39.288 39.000 -0.078 0.000 1.183 6 F HN 0.054 8.463 8.300 0.181 0.000 0.476 7 A N 4.858 127.996 122.820 0.529 0.000 2.459 7 A HA 0.221 4.666 4.320 0.207 0.000 0.296 7 A C -2.764 175.029 177.584 0.348 0.000 1.039 7 A CA -0.728 51.503 52.037 0.324 0.000 0.698 7 A CB 1.801 20.878 19.000 0.127 0.000 1.261 7 A HN 0.140 8.729 8.150 0.732 0.000 0.405 8 V N 2.575 122.512 119.914 0.039 0.000 2.732 8 V HA 0.074 3.941 4.120 -0.599 -0.108 0.297 8 V C -0.526 175.485 176.094 -0.138 0.000 1.060 8 V CA 0.249 62.373 62.300 -0.293 0.000 1.038 8 V CB 0.664 32.263 31.823 -0.373 0.000 1.003 8 V HN 0.252 8.473 8.190 0.051 0.000 0.481 9 E N 6.777 126.875 120.200 -0.171 0.000 2.192 9 E HA 0.121 4.443 4.350 -0.046 0.000 0.196 9 E C -0.489 176.049 176.600 -0.103 0.000 0.922 9 E CA 0.429 56.778 56.400 -0.084 0.000 0.924 9 E CB 2.343 32.024 29.700 -0.033 0.000 0.911 9 E HN 0.497 8.682 8.360 -0.291 0.000 0.478 10 S N -4.230 111.383 115.700 -0.144 0.000 2.595 10 S HA 0.065 4.468 4.470 -0.112 0.000 0.270 10 S C -2.151 172.359 174.600 -0.150 0.000 1.145 10 S CA -0.582 57.546 58.200 -0.120 0.000 0.825 10 S CB 1.575 64.731 63.200 -0.073 0.000 1.107 10 S HN -0.814 7.379 8.310 -0.195 0.000 0.461 11 I N 3.958 124.454 120.570 -0.123 0.000 2.436 11 I HA 0.059 4.300 4.170 -0.147 -0.160 0.289 11 I C 0.379 176.454 176.117 -0.070 0.000 1.083 11 I CA 1.092 62.325 61.300 -0.113 0.000 1.372 11 I CB -0.085 37.844 38.000 -0.118 0.000 1.408 11 I HN 0.683 8.831 8.210 -0.103 0.000 0.516 12 E N 7.651 127.790 120.200 -0.102 0.000 2.042 12 E HA -0.068 4.250 4.350 -0.052 0.000 0.189 12 E C -0.205 176.383 176.600 -0.021 0.000 0.974 12 E CA 1.936 58.288 56.400 -0.081 0.000 0.806 12 E CB 0.999 30.611 29.700 -0.146 0.000 0.769 12 E HN 0.405 8.671 8.360 -0.157 0.000 0.451 13 K N -3.395 116.991 120.400 -0.024 0.000 2.469 13 K HA 0.273 4.692 4.320 0.165 0.000 0.268 13 K C -2.242 174.568 176.600 0.351 0.000 1.027 13 K CA -0.930 55.443 56.287 0.144 0.000 0.893 13 K CB 3.627 36.241 32.500 0.189 0.000 1.460 13 K HN -0.772 7.403 8.250 -0.124 0.000 0.449 14 K N -0.843 119.854 120.400 0.495 0.000 2.548 14 K HA 0.869 5.782 4.320 0.704 -0.170 0.282 14 K C -1.437 175.364 176.600 0.334 0.000 1.006 14 K CA -1.714 54.913 56.287 0.567 0.000 0.892 14 K CB 4.158 37.060 32.500 0.670 0.000 1.499 14 K HN 0.031 8.526 8.250 0.407 0.000 0.433 15 R N -2.764 117.819 120.500 0.138 0.000 2.634 15 R HA 0.347 4.725 4.340 0.063 0.000 0.263 15 R C -3.245 173.018 176.300 -0.061 0.000 1.060 15 R CA -0.577 55.528 56.100 0.008 0.000 0.898 15 R CB 2.221 32.458 30.300 -0.106 0.000 1.253 15 R HN 0.125 8.433 8.270 0.064 0.000 0.461 16 I N 2.557 123.109 120.570 -0.030 0.000 2.404 16 I HA 0.534 4.813 4.170 -0.079 -0.157 0.293 16 I C -0.400 175.687 176.117 -0.051 0.000 0.992 16 I CA -0.878 60.396 61.300 -0.043 0.000 1.149 16 I CB 2.232 40.234 38.000 0.004 0.000 1.315 16 I HN 0.368 8.579 8.210 0.001 0.000 0.446 17 R N 7.741 128.201 120.500 -0.067 0.000 2.633 17 R HA 0.146 4.459 4.340 -0.045 0.000 0.255 17 R C -1.465 174.800 176.300 -0.058 0.000 1.106 17 R CA 0.049 56.112 56.100 -0.061 0.000 0.959 17 R CB 2.631 32.883 30.300 -0.079 0.000 1.259 17 R HN 0.405 8.629 8.270 -0.078 0.000 0.453 18 K N 3.395 123.769 120.400 -0.043 0.000 3.129 18 K HA -0.268 4.034 4.320 -0.030 0.000 0.273 18 K C -0.692 175.888 176.600 -0.034 0.000 1.123 18 K CA 0.902 57.166 56.287 -0.038 0.000 0.800 18 K CB -1.487 30.987 32.500 -0.043 0.000 1.238 18 K HN 0.828 9.055 8.250 -0.037 0.000 0.492 19 G N -3.959 104.823 108.800 -0.031 0.000 2.176 19 G HA2 -0.400 3.548 3.960 -0.020 0.000 0.252 19 G HA3 -0.400 3.548 3.960 -0.021 0.000 0.252 19 G C -1.112 173.766 174.900 -0.036 0.000 1.024 19 G CA -0.073 45.012 45.100 -0.026 0.000 0.755 19 G HN 0.004 8.251 8.290 -0.030 0.025 0.507 20 R N -0.685 119.783 120.500 -0.054 0.000 2.502 20 R HA 0.465 4.764 4.340 -0.067 0.000 0.300 20 R C -2.028 174.204 176.300 -0.113 0.000 0.984 20 R CA -1.801 54.254 56.100 -0.075 0.000 0.882 20 R CB 1.371 31.627 30.300 -0.074 0.000 1.180 20 R HN -0.499 7.613 8.270 -0.055 0.125 0.444 21 V N 5.008 124.828 119.914 -0.156 0.000 2.435 21 V HA 0.783 4.969 4.120 -0.238 -0.209 0.290 21 V C -1.865 173.976 176.094 -0.422 0.000 1.030 21 V CA -2.355 59.775 62.300 -0.284 0.000 0.881 21 V CB 2.410 34.061 31.823 -0.286 0.000 0.983 21 V HN 0.553 8.664 8.190 -0.131 0.000 0.445 22 E N 7.866 127.789 120.200 -0.461 0.000 2.293 22 E HA 0.375 4.591 4.350 -0.224 0.000 0.270 22 E C -2.493 174.034 176.600 -0.122 0.000 0.879 22 E CA -1.819 54.430 56.400 -0.252 0.000 0.756 22 E CB 4.183 33.823 29.700 -0.100 0.000 1.208 22 E HN 0.164 8.277 8.360 -0.413 0.000 0.428 23 Y N 2.078 122.567 120.300 0.315 0.000 2.373 23 Y HA 0.256 5.125 4.550 0.305 -0.136 0.336 23 Y C -0.777 175.139 175.900 0.026 0.000 0.979 23 Y CA -2.153 56.072 58.100 0.208 0.000 1.080 23 Y CB 2.829 41.295 38.460 0.010 0.000 1.190 23 Y HN 0.498 8.805 8.280 0.228 0.110 0.446 24 L N 5.396 126.475 121.223 -0.241 0.000 2.485 24 L HA 0.098 4.032 4.340 -0.923 -0.148 0.279 24 L C -0.996 175.641 176.870 -0.388 0.000 1.124 24 L CA -0.394 53.966 54.840 -0.800 0.000 0.888 24 L CB 0.674 41.939 42.059 -1.324 0.000 1.217 24 L HN 0.287 8.455 8.230 -0.102 0.000 0.464 25 V N 2.553 122.264 119.914 -0.338 0.000 2.427 25 V HA 0.241 4.147 4.120 -0.356 0.000 0.268 25 V C -1.257 174.514 176.094 -0.538 0.000 1.046 25 V CA -1.485 60.554 62.300 -0.435 0.000 0.970 25 V CB 0.438 31.928 31.823 -0.555 0.000 1.001 25 V HN 0.255 8.269 8.190 -0.294 0.000 0.476 26 K N 7.866 128.025 120.400 -0.402 0.000 2.378 26 K HA 0.010 4.480 4.320 -0.144 -0.236 0.288 26 K C -1.199 175.214 176.600 -0.311 0.000 1.057 26 K CA -1.338 54.801 56.287 -0.245 0.000 0.971 26 K CB 0.083 32.509 32.500 -0.123 0.000 0.975 26 K HN 0.277 8.326 8.250 -0.335 0.000 0.475 27 W N 7.212 128.568 121.300 0.093 0.000 2.335 27 W HA 0.204 5.088 4.660 0.149 -0.135 0.306 27 W C 0.428 177.096 176.519 0.249 0.000 1.216 27 W CA -1.679 55.776 57.345 0.182 0.000 1.237 27 W CB 0.459 30.028 29.460 0.182 0.000 1.243 27 W HN -0.053 8.471 8.180 0.163 -0.245 0.493 28 R N 2.845 123.568 120.500 0.373 0.000 2.537 28 R HA -0.007 4.595 4.340 0.187 -0.150 0.280 28 R C 0.550 176.989 176.300 0.233 0.000 1.058 28 R CA 0.341 56.583 56.100 0.236 0.000 1.057 28 R CB -0.088 30.294 30.300 0.137 0.000 0.973 28 R HN -0.378 8.098 8.270 0.344 0.000 0.438 29 G N 3.461 112.322 108.800 0.101 0.000 2.317 29 G HA2 -0.287 3.622 3.960 -0.085 0.000 0.227 29 G HA3 -0.287 3.578 3.960 -0.158 0.000 0.227 29 G C -0.574 174.224 174.900 -0.171 0.000 1.042 29 G CA -0.558 44.494 45.100 -0.080 0.000 0.623 29 G HN 0.529 8.876 8.290 0.096 0.000 0.509 30 W N 0.275 121.636 121.300 0.103 0.000 2.332 30 W HA 0.131 4.801 4.660 0.016 0.000 0.351 30 W C -0.864 175.774 176.519 0.198 0.000 1.195 30 W CA -1.518 55.897 57.345 0.117 0.000 1.334 30 W CB 1.013 30.573 29.460 0.165 0.000 1.206 30 W HN -0.599 7.716 8.180 0.397 0.103 0.637 31 S N 0.315 116.373 115.700 0.596 0.000 2.614 31 S HA 0.066 4.696 4.470 0.266 0.000 0.265 31 S C -0.058 174.736 174.600 0.323 0.000 1.303 31 S CA -1.285 57.157 58.200 0.403 0.000 1.000 31 S CB -0.253 63.180 63.200 0.387 0.000 0.935 31 S HN 0.078 8.885 8.310 0.828 0.000 0.551 32 P HA -0.170 4.422 4.420 0.068 -0.131 0.221 32 P C 1.138 178.448 177.300 0.017 0.000 1.145 32 P CA 2.219 65.361 63.100 0.070 0.000 0.795 32 P CB 0.153 31.870 31.700 0.028 0.000 0.775 33 K N -2.384 117.994 120.400 -0.037 0.000 2.152 33 K HA -0.231 3.993 4.320 -0.161 0.000 0.206 33 K C 0.613 177.026 176.600 -0.312 0.000 1.048 33 K CA 2.274 58.418 56.287 -0.238 0.000 0.933 33 K CB -0.418 31.818 32.500 -0.439 0.000 0.721 33 K HN 0.093 8.317 8.250 0.011 0.033 0.447 34 Y N -4.821 115.523 120.300 0.074 0.000 2.524 34 Y HA 0.046 4.557 4.550 -0.065 0.000 0.266 34 Y C -0.582 175.306 175.900 -0.021 0.000 1.180 34 Y CA -0.156 57.934 58.100 -0.017 0.000 1.244 34 Y CB -0.311 38.150 38.460 0.001 0.000 1.125 34 Y HN -0.615 7.606 8.280 0.176 0.164 0.524 35 N N -0.525 118.260 118.700 0.142 0.000 2.503 35 N HA -0.013 4.984 4.740 0.428 0.000 0.267 35 N C -0.484 175.056 175.510 0.050 0.000 1.214 35 N CA 0.265 53.402 53.050 0.146 0.000 0.959 35 N CB 0.786 39.245 38.487 -0.048 0.000 1.142 35 N HN -0.783 7.576 8.380 0.081 0.069 0.455 36 T N 1.750 116.375 114.554 0.117 0.000 2.924 36 T HA 0.269 4.653 4.350 0.057 0.000 0.291 36 T C -1.209 173.459 174.700 -0.052 0.000 1.045 36 T CA -1.458 60.691 62.100 0.081 0.000 1.015 36 T CB 2.222 71.207 68.868 0.195 0.000 1.103 36 T HN -0.134 8.274 8.240 0.280 0.000 0.496 37 W N 3.095 124.447 121.300 0.086 0.000 2.272 37 W HA 0.091 4.926 4.660 0.062 -0.137 0.318 37 W C -0.438 176.121 176.519 0.067 0.000 1.255 37 W CA -0.145 57.236 57.345 0.060 0.000 1.200 37 W CB 0.863 30.339 29.460 0.028 0.000 1.170 37 W HN 0.363 8.760 8.180 0.361 0.000 0.549 38 E N 1.609 121.966 120.200 0.261 0.000 2.290 38 E HA 0.495 4.948 4.350 0.172 0.000 0.274 38 E C -1.948 174.746 176.600 0.156 0.000 0.889 38 E CA -2.951 53.558 56.400 0.181 0.000 0.760 38 E CB 3.560 33.348 29.700 0.146 0.000 1.206 38 E HN 0.601 9.016 8.360 0.274 0.109 0.419 39 P HA 0.136 4.645 4.420 -0.050 -0.119 0.277 39 P C 0.582 177.922 177.300 0.066 0.000 1.276 39 P CA -0.678 62.436 63.100 0.023 0.000 0.788 39 P CB 1.311 33.013 31.700 0.005 0.000 1.114 40 E N -0.211 120.001 120.200 0.020 0.000 2.209 40 E HA -0.396 4.128 4.350 0.289 0.000 0.196 40 E C 1.771 178.412 176.600 0.068 0.000 0.993 40 E CA 3.183 59.651 56.400 0.114 0.000 0.819 40 E CB -0.181 29.554 29.700 0.059 0.000 0.745 40 E HN -0.072 8.243 8.360 -0.075 0.000 0.477 41 E N -3.686 116.539 120.200 0.042 0.000 2.285 41 E HA -0.138 4.230 4.350 0.030 0.000 0.194 41 E C 0.444 177.071 176.600 0.045 0.000 0.997 41 E CA 1.956 58.377 56.400 0.035 0.000 0.845 41 E CB -1.001 28.715 29.700 0.026 0.000 0.782 41 E HN 0.399 8.743 8.360 0.030 0.034 0.491 42 N N -1.523 117.214 118.700 0.061 0.000 2.398 42 N HA 0.020 4.802 4.740 0.071 0.000 0.188 42 N C -1.181 174.361 175.510 0.055 0.000 1.122 42 N CA 0.165 53.258 53.050 0.072 0.000 0.866 42 N CB 0.543 39.087 38.487 0.096 0.000 0.970 42 N HN -0.475 7.806 8.380 0.066 0.139 0.462 43 I N 1.062 121.658 120.570 0.043 0.000 2.224 43 I HA 0.014 4.171 4.170 -0.023 0.000 0.293 43 I C -0.976 175.132 176.117 -0.016 0.000 1.155 43 I CA -1.552 59.746 61.300 -0.003 0.000 1.297 43 I CB -2.852 35.136 38.000 -0.020 0.000 1.487 43 I HN -0.694 7.356 8.210 0.058 0.195 0.564 44 L N 4.032 125.250 121.223 -0.009 0.000 2.357 44 L HA 0.084 4.421 4.340 -0.006 0.000 0.211 44 L C 0.747 177.604 176.870 -0.023 0.000 1.075 44 L CA -0.435 54.401 54.840 -0.007 0.000 0.830 44 L CB 0.339 42.405 42.059 0.012 0.000 0.996 44 L HN -0.370 7.859 8.230 -0.002 0.000 0.467 45 D N 0.099 120.477 120.400 -0.036 0.000 2.425 45 D HA 0.110 4.729 4.640 -0.034 0.000 0.247 45 D C -0.190 176.076 176.300 -0.057 0.000 1.147 45 D CA -1.763 52.208 54.000 -0.047 0.000 0.879 45 D CB 1.427 42.188 40.800 -0.064 0.000 1.179 45 D HN -0.381 7.967 8.370 -0.037 0.000 0.456 46 P HA -0.074 4.322 4.420 -0.040 0.000 0.222 46 P C 0.466 177.740 177.300 -0.043 0.000 1.153 46 P CA 1.442 64.519 63.100 -0.038 0.000 0.798 46 P CB 0.532 32.218 31.700 -0.023 0.000 0.796 47 R N -2.210 118.261 120.500 -0.049 0.000 2.115 47 R HA -0.121 4.198 4.340 -0.035 0.000 0.230 47 R C 2.515 178.776 176.300 -0.065 0.000 1.111 47 R CA 1.867 57.938 56.100 -0.049 0.000 0.976 47 R CB -1.283 28.987 30.300 -0.049 0.000 0.870 47 R HN 0.368 8.832 8.270 -0.050 -0.225 0.445 48 L N -0.605 120.560 121.223 -0.096 0.000 1.990 48 L HA -0.413 3.844 4.340 -0.138 0.000 0.213 48 L C 1.777 178.572 176.870 -0.124 0.000 1.072 48 L CA 3.469 58.225 54.840 -0.138 0.000 0.755 48 L CB -0.474 41.476 42.059 -0.180 0.000 0.889 48 L HN -0.550 7.843 8.230 -0.096 -0.221 0.432 49 L N -2.792 118.369 121.223 -0.103 0.000 2.141 49 L HA -0.353 3.936 4.340 -0.084 0.000 0.209 49 L C 2.368 179.280 176.870 0.069 0.000 1.094 49 L CA 2.759 57.578 54.840 -0.035 0.000 0.763 49 L CB -0.392 41.641 42.059 -0.042 0.000 0.908 49 L HN -0.840 7.245 8.230 -0.099 0.086 0.437 50 I N -0.640 119.940 120.570 0.017 0.000 2.202 50 I HA -0.419 3.999 4.170 0.021 -0.235 0.242 50 I C 2.112 178.237 176.117 0.013 0.000 1.091 50 I CA 3.692 65.000 61.300 0.013 0.000 1.368 50 I CB -0.283 37.713 38.000 -0.007 0.000 1.058 50 I HN 0.115 8.317 8.210 -0.013 0.000 0.410 51 A N 0.041 122.864 122.820 0.005 0.000 1.883 51 A HA -0.321 3.993 4.320 -0.011 0.000 0.217 51 A C 1.790 179.391 177.584 0.027 0.000 1.186 51 A CA 3.102 55.140 52.037 0.001 0.000 0.624 51 A CB -0.926 18.062 19.000 -0.020 0.000 0.822 51 A HN -0.303 7.841 8.150 -0.009 0.000 0.444 52 F N -0.032 119.843 119.950 -0.125 0.000 2.091 52 F HA -0.384 4.073 4.527 -0.117 0.000 0.299 52 F C 1.698 177.456 175.800 -0.071 0.000 1.103 52 F CA 3.101 61.022 58.000 -0.132 0.000 1.228 52 F CB -0.041 38.815 39.000 -0.240 0.000 0.984 52 F HN -0.294 8.085 8.300 0.133 0.000 0.477 53 Q N -2.322 117.420 119.800 -0.097 0.000 2.096 53 Q HA -0.447 3.716 4.340 -0.295 0.000 0.204 53 Q C 2.722 178.629 176.000 -0.154 0.000 0.982 53 Q CA 3.348 59.052 55.803 -0.164 0.000 0.850 53 Q CB -0.260 28.457 28.738 -0.035 0.000 0.901 53 Q HN -0.152 8.080 8.270 0.073 0.082 0.422 54 N N -1.345 117.299 118.700 -0.093 0.000 2.216 54 N HA -0.191 4.509 4.740 -0.066 0.000 0.183 54 N C 1.985 177.447 175.510 -0.081 0.000 1.017 54 N CA 2.423 55.431 53.050 -0.070 0.000 0.861 54 N CB -0.272 38.190 38.487 -0.040 0.000 0.986 54 N HN -0.547 7.796 8.380 -0.062 0.000 0.428 55 R N 0.511 120.955 120.500 -0.094 0.000 2.073 55 R HA -0.202 4.113 4.340 -0.042 0.000 0.229 55 R C 2.618 178.860 176.300 -0.095 0.000 1.120 55 R CA 2.984 59.042 56.100 -0.069 0.000 0.967 55 R CB 0.127 30.409 30.300 -0.031 0.000 0.862 55 R HN -0.136 7.943 8.270 -0.104 0.129 0.436 56 E N -1.671 118.414 120.200 -0.192 0.000 2.274 56 E HA -0.123 4.161 4.350 -0.110 0.000 0.194 56 E C 1.381 177.904 176.600 -0.128 0.000 0.996 56 E CA 1.588 57.876 56.400 -0.188 0.000 0.840 56 E CB -0.778 28.707 29.700 -0.358 0.000 0.772 56 E HN -0.432 7.758 8.360 -0.284 0.000 0.491 57 R N -0.768 119.657 120.500 -0.125 0.000 2.152 57 R HA -0.195 4.099 4.340 -0.077 0.000 0.232 57 R C 0.398 176.667 176.300 -0.053 0.000 1.117 57 R CA 1.650 57.701 56.100 -0.081 0.000 0.981 57 R CB 0.325 30.581 30.300 -0.073 0.000 0.870 57 R HN -0.522 7.635 8.270 -0.152 0.021 0.451 58 Q N -0.899 118.872 119.800 -0.048 0.000 2.780 58 Q HA -0.071 4.254 4.340 -0.024 0.000 0.234 58 Q C -0.714 175.273 176.000 -0.021 0.000 1.355 58 Q CA -0.322 55.464 55.803 -0.029 0.000 0.919 58 Q CB -2.088 26.637 28.738 -0.022 0.000 1.645 58 Q HN -0.574 7.533 8.270 -0.060 0.127 0.568 59 E N 4.214 124.402 120.200 -0.020 0.000 2.079 59 E HA 0.105 4.450 4.350 -0.008 0.000 0.252 59 E C -1.271 175.325 176.600 -0.007 0.000 0.992 59 E CA -0.731 55.662 56.400 -0.012 0.000 0.829 59 E CB -0.021 29.671 29.700 -0.015 0.000 1.158 59 E HN -0.269 8.034 8.360 -0.023 0.043 0.435 60 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 60 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 60 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 60 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 60 Q HN 0.000 8.269 8.270 -0.001 0.000 0.481