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 3p8b_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEKACRHCHY ITSEDRCPVC GSRDLSEEWF DLVIIVDVEN SEIAKKIGAK DATA SEQUENCE VPGKYAIRVR 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 2 S HA 0.000 4.470 4.470 0.000 0.000 0.327 2 S C 0.000 174.635 174.600 0.059 0.000 1.055 2 S CA 0.000 58.223 58.200 0.038 0.000 1.107 2 S CB 0.000 63.217 63.200 0.028 0.000 0.593 3 E N 3.563 123.824 120.200 0.101 0.000 2.491 3 E HA 0.097 4.447 4.350 -0.000 0.000 0.250 3 E C -0.155 176.565 176.600 0.201 0.000 1.061 3 E CA 0.442 56.917 56.400 0.125 0.000 0.942 3 E CB 0.406 30.249 29.700 0.239 0.000 0.957 3 E HN 0.360 8.720 8.360 0.000 0.000 0.480 4 K N 1.507 121.928 120.400 0.035 0.000 2.203 4 K HA 0.588 4.908 4.320 -0.000 0.000 0.251 4 K C -0.796 175.685 176.600 -0.199 0.000 0.944 4 K CA -0.840 55.461 56.287 0.023 0.000 0.829 4 K CB 1.963 34.473 32.500 0.017 0.000 1.125 4 K HN 0.458 8.708 8.250 0.000 0.000 0.430 5 A N 1.505 124.167 122.820 -0.263 0.000 2.292 5 A HA 0.259 4.578 4.320 -0.000 0.000 0.319 5 A C -0.348 177.123 177.584 -0.188 0.000 1.206 5 A CA -0.654 51.145 52.037 -0.397 0.000 0.835 5 A CB 0.681 19.334 19.000 -0.580 0.000 1.164 5 A HN 0.917 9.067 8.150 0.000 0.000 0.505 6 C N 3.187 122.406 119.300 -0.135 0.000 2.648 6 C HA 0.244 4.704 4.460 -0.000 0.000 0.419 6 C C 1.691 176.634 174.990 -0.079 0.000 1.352 6 C CA -0.229 58.768 59.018 -0.035 0.000 1.816 6 C CB -0.697 27.071 27.740 0.048 0.000 2.598 6 C HN 0.987 9.217 8.230 0.000 0.000 0.598 7 R N 2.159 122.624 120.500 -0.058 0.000 2.236 7 R HA -0.016 4.324 4.340 -0.000 0.000 0.208 7 R C 1.734 178.004 176.300 -0.051 0.000 1.036 7 R CA 0.898 56.910 56.100 -0.146 0.000 1.001 7 R CB -0.126 30.078 30.300 -0.159 0.000 0.896 7 R HN 0.811 9.081 8.270 0.000 0.000 0.464 8 H N -0.809 118.295 119.070 0.057 0.000 2.329 8 H HA -0.033 4.523 4.556 0.000 0.000 0.306 8 H C 2.050 177.490 175.328 0.187 0.000 1.062 8 H CA 1.744 57.853 56.048 0.102 0.000 1.364 8 H CB 0.278 30.075 29.762 0.058 0.000 1.409 8 H HN 0.364 8.644 8.280 0.000 0.000 0.519 9 C N -2.171 117.332 119.300 0.338 0.000 3.491 9 C HA 0.328 4.788 4.460 -0.000 0.000 0.298 9 C C 0.709 175.998 174.990 0.498 0.000 1.424 9 C CA -0.228 58.998 59.018 0.347 0.000 1.772 9 C CB -0.162 27.721 27.740 0.238 0.000 2.447 9 C HN 0.707 8.937 8.230 0.000 0.000 0.670 10 H N -2.844 116.332 119.070 0.177 0.000 3.628 10 H HA -0.195 4.361 4.556 -0.000 0.000 0.173 10 H C -0.264 175.086 175.328 0.037 0.000 0.941 10 H CA 1.257 57.398 56.048 0.155 0.000 1.224 10 H CB -1.760 28.133 29.762 0.218 0.000 0.992 10 H HN 0.632 8.912 8.280 0.000 0.000 0.383 11 Y N 1.511 121.722 120.300 -0.149 0.000 2.411 11 Y HA 0.311 4.861 4.550 -0.000 0.000 0.333 11 Y C 0.736 176.381 175.900 -0.425 0.000 1.186 11 Y CA 0.361 58.131 58.100 -0.549 0.000 1.381 11 Y CB 0.392 38.580 38.460 -0.453 0.000 1.273 11 Y HN 0.071 8.351 8.280 0.000 0.000 0.546 12 I N 4.357 124.441 120.570 -0.809 0.000 2.392 12 I HA 0.356 4.526 4.170 -0.000 0.000 0.295 12 I C -0.020 175.858 176.117 -0.398 0.000 0.985 12 I CA -0.301 60.631 61.300 -0.613 0.000 1.221 12 I CB 1.745 39.293 38.000 -0.754 0.000 1.366 12 I HN 0.560 8.770 8.210 0.000 0.000 0.467 13 T N 2.040 116.468 114.554 -0.209 0.000 2.889 13 T HA 0.238 4.588 4.350 -0.000 0.000 0.315 13 T C 0.296 174.964 174.700 -0.054 0.000 1.291 13 T CA -0.411 61.641 62.100 -0.080 0.000 1.028 13 T CB 1.483 70.353 68.868 0.003 0.000 1.235 13 T HN 0.646 8.886 8.240 0.000 0.000 0.491 14 S N 1.443 117.127 115.700 -0.026 0.000 2.540 14 S HA 0.310 4.780 4.470 -0.000 0.000 0.218 14 S C 0.392 174.990 174.600 -0.003 0.000 0.977 14 S CA -0.470 57.725 58.200 -0.009 0.000 0.918 14 S CB 0.035 63.232 63.200 -0.004 0.000 0.806 14 S HN 0.655 8.965 8.310 0.000 0.000 0.496 15 E N 1.929 122.127 120.200 -0.003 0.000 2.385 15 E HA 0.227 4.577 4.350 -0.000 0.000 0.254 15 E C -0.217 176.383 176.600 -0.001 0.000 1.228 15 E CA -0.414 55.985 56.400 -0.002 0.000 0.956 15 E CB 0.301 30.000 29.700 -0.002 0.000 1.116 15 E HN 0.165 8.525 8.360 0.000 0.000 0.507 16 D N -0.083 120.317 120.400 -0.001 0.000 2.350 16 D HA 0.067 4.706 4.640 -0.000 0.000 0.213 16 D C 0.073 176.374 176.300 0.001 0.000 1.031 16 D CA 0.495 54.496 54.000 0.001 0.000 0.861 16 D CB 0.546 41.347 40.800 0.001 0.000 0.926 16 D HN 0.023 8.393 8.370 0.000 0.000 0.520 17 R N 0.059 120.556 120.500 -0.004 0.000 2.575 17 R HA 0.286 4.626 4.340 -0.000 0.000 0.293 17 R C -0.965 175.327 176.300 -0.012 0.000 0.983 17 R CA -0.664 55.430 56.100 -0.009 0.000 0.887 17 R CB 2.508 32.798 30.300 -0.017 0.000 1.184 17 R HN 0.005 8.275 8.270 0.000 0.000 0.445 18 C N 5.535 124.828 119.300 -0.012 0.000 2.523 18 C HA 0.078 4.538 4.460 -0.000 0.000 0.406 18 C C -0.682 174.275 174.990 -0.055 0.000 1.449 18 C CA -1.196 57.812 59.018 -0.017 0.000 1.588 18 C CB 0.122 27.855 27.740 -0.011 0.000 2.514 18 C HN 0.639 8.869 8.230 0.000 0.000 0.606 19 P HA -0.006 4.415 4.420 0.000 0.000 0.241 19 P C 1.157 178.345 177.300 -0.186 0.000 1.191 19 P CA 0.902 63.939 63.100 -0.105 0.000 0.771 19 P CB 0.190 31.846 31.700 -0.073 0.000 0.929 20 V N 0.592 120.345 119.914 -0.269 0.000 2.436 20 V HA -0.081 4.039 4.120 -0.000 0.000 0.240 20 V C 2.734 178.732 176.094 -0.160 0.000 1.040 20 V CA 1.986 64.107 62.300 -0.298 0.000 1.052 20 V CB -0.765 30.763 31.823 -0.492 0.000 0.707 20 V HN 0.294 8.484 8.190 0.000 0.000 0.469 21 C N -0.473 118.752 119.300 -0.124 0.000 3.070 21 C HA 0.649 5.109 4.460 -0.000 0.000 0.280 21 C C 2.007 176.927 174.990 -0.117 0.000 1.264 21 C CA 0.029 58.985 59.018 -0.103 0.000 1.690 21 C CB -0.100 27.590 27.740 -0.083 0.000 2.049 21 C HN 0.902 9.132 8.230 0.000 0.000 0.636 22 G N 1.416 110.155 108.800 -0.100 0.000 2.234 22 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.260 22 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.260 22 G C 0.374 175.219 174.900 -0.091 0.000 0.987 22 G CA 0.679 45.727 45.100 -0.088 0.000 0.625 22 G HN 1.207 9.497 8.290 0.000 0.000 0.532 23 S N -0.093 115.532 115.700 -0.126 0.000 2.573 23 S HA 0.435 4.905 4.470 -0.000 0.000 0.277 23 S C 1.548 176.152 174.600 0.007 0.000 1.346 23 S CA 0.781 58.923 58.200 -0.097 0.000 1.034 23 S CB 0.544 63.689 63.200 -0.091 0.000 0.879 23 S HN 0.471 8.781 8.310 0.000 0.000 0.528 24 R N 0.988 121.515 120.500 0.045 0.000 2.397 24 R HA 0.144 4.484 4.340 -0.000 0.000 0.241 24 R C -0.399 175.940 176.300 0.066 0.000 0.914 24 R CA -0.135 55.992 56.100 0.044 0.000 1.071 24 R CB -0.025 30.293 30.300 0.030 0.000 1.116 24 R HN 0.547 8.817 8.270 0.000 0.000 0.524 25 D N 2.030 122.504 120.400 0.123 0.000 2.600 25 D HA 0.097 4.737 4.640 -0.000 0.000 0.226 25 D C -0.651 175.680 176.300 0.053 0.000 1.119 25 D CA 0.221 54.272 54.000 0.085 0.000 1.051 25 D CB -0.181 40.667 40.800 0.079 0.000 1.106 25 D HN 0.071 8.441 8.370 0.000 0.000 0.491 26 L N 1.069 122.310 121.223 0.031 0.000 2.317 26 L HA 0.435 4.775 4.340 -0.000 0.000 0.281 26 L C 0.414 177.290 176.870 0.011 0.000 1.024 26 L CA -0.882 53.963 54.840 0.009 0.000 0.810 26 L CB 1.824 43.888 42.059 0.007 0.000 1.240 26 L HN 0.037 8.267 8.230 0.000 0.000 0.427 27 S N 0.749 116.456 115.700 0.012 0.000 2.482 27 S HA 0.287 4.757 4.470 -0.000 0.000 0.303 27 S C 0.471 175.141 174.600 0.116 0.000 1.091 27 S CA -0.623 57.603 58.200 0.044 0.000 1.057 27 S CB 1.482 64.702 63.200 0.034 0.000 1.031 27 S HN 0.736 9.046 8.310 0.000 0.000 0.485 28 E N 1.717 121.967 120.200 0.083 0.000 2.482 28 E HA 0.012 4.362 4.350 -0.000 0.000 0.196 28 E C -0.245 176.357 176.600 0.003 0.000 1.047 28 E CA 0.304 56.758 56.400 0.090 0.000 0.869 28 E CB 0.258 29.969 29.700 0.018 0.000 0.836 28 E HN 0.544 8.904 8.360 0.000 0.000 0.520 29 E N 1.624 121.815 120.200 -0.016 0.000 2.141 29 E HA 0.130 4.480 4.350 -0.000 0.000 0.259 29 E C -1.378 175.099 176.600 -0.205 0.000 0.883 29 E CA -0.681 55.587 56.400 -0.221 0.000 0.744 29 E CB 0.335 29.974 29.700 -0.102 0.000 1.150 29 E HN 0.150 8.510 8.360 0.000 0.000 0.420 30 W N 3.780 124.705 121.300 -0.625 0.000 3.146 30 W HA 0.583 5.243 4.660 0.000 0.000 0.319 30 W C -1.921 174.072 176.519 -0.878 0.000 1.258 30 W CA -1.108 55.912 57.345 -0.540 0.000 1.189 30 W CB 0.417 29.727 29.460 -0.249 0.000 1.412 30 W HN 0.248 8.428 8.180 0.000 0.000 0.567 31 F N 1.264 121.403 119.950 0.315 0.000 2.577 31 F HA 0.382 4.909 4.527 -0.000 0.000 0.318 31 F C -0.166 175.848 175.800 0.358 0.000 1.065 31 F CA -0.676 57.434 58.000 0.183 0.000 0.929 31 F CB 1.230 40.275 39.000 0.075 0.000 1.237 31 F HN 0.294 8.594 8.300 0.000 0.000 0.468 32 D N 1.984 122.655 120.400 0.450 0.000 4.520 32 D HA -0.161 4.479 4.640 -0.000 0.000 0.245 32 D C -1.068 175.448 176.300 0.360 0.000 1.068 32 D CA 0.157 54.358 54.000 0.334 0.000 1.211 32 D CB -0.704 40.248 40.800 0.254 0.000 0.818 32 D HN 0.446 8.816 8.370 0.000 0.000 0.392 33 L N 1.773 123.208 121.223 0.354 0.000 2.349 33 L HA 0.517 4.857 4.340 -0.000 0.000 0.275 33 L C -0.135 176.827 176.870 0.153 0.000 1.115 33 L CA -0.396 54.609 54.840 0.275 0.000 0.820 33 L CB 1.611 43.846 42.059 0.292 0.000 1.135 33 L HN 0.292 8.522 8.230 0.000 0.000 0.445 34 V N 3.740 123.720 119.914 0.110 0.000 2.656 34 V HA 0.625 4.745 4.120 -0.000 0.000 0.307 34 V C -0.384 175.766 176.094 0.093 0.000 1.051 34 V CA -0.705 61.651 62.300 0.094 0.000 0.893 34 V CB 1.602 33.472 31.823 0.078 0.000 0.999 34 V HN 0.690 8.880 8.190 0.000 0.000 0.426 35 I N 5.566 126.180 120.570 0.074 0.000 2.362 35 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 35 I C -0.732 175.436 176.117 0.086 0.000 0.994 35 I CA -0.608 60.736 61.300 0.074 0.000 1.158 35 I CB 1.799 39.822 38.000 0.038 0.000 1.315 35 I HN 0.436 8.646 8.210 0.000 0.000 0.451 36 I N 7.210 127.864 120.570 0.140 0.000 2.312 36 I HA 0.168 4.338 4.170 -0.000 0.000 0.290 36 I C 0.921 177.098 176.117 0.101 0.000 1.008 36 I CA -0.090 61.271 61.300 0.102 0.000 1.226 36 I CB 1.570 39.631 38.000 0.101 0.000 1.371 36 I HN 0.403 8.613 8.210 0.000 0.000 0.468 37 V N 4.043 123.994 119.914 0.061 0.000 2.492 37 V HA 0.090 4.210 4.120 -0.000 0.000 0.241 37 V C 0.598 176.720 176.094 0.047 0.000 1.041 37 V CA 1.005 63.336 62.300 0.052 0.000 1.057 37 V CB -0.037 31.808 31.823 0.035 0.000 0.711 37 V HN 0.695 8.885 8.190 0.000 0.000 0.468 38 D N -0.173 120.248 120.400 0.035 0.000 2.420 38 D HA 0.276 4.916 4.640 -0.000 0.000 0.255 38 D C 0.663 176.974 176.300 0.019 0.000 1.185 38 D CA -0.037 53.979 54.000 0.026 0.000 0.904 38 D CB 1.925 42.735 40.800 0.017 0.000 1.102 38 D HN -0.073 8.297 8.370 0.000 0.000 0.534 39 V N 3.944 123.872 119.914 0.023 0.000 2.295 39 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 39 V C 2.361 178.455 176.094 0.000 0.000 1.049 39 V CA 2.458 64.764 62.300 0.011 0.000 1.024 39 V CB -0.434 31.400 31.823 0.018 0.000 0.648 39 V HN 0.677 8.867 8.190 0.000 0.000 0.447 40 E N 0.047 120.249 120.200 0.004 0.000 2.152 40 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 40 E C 1.721 178.320 176.600 -0.002 0.000 0.983 40 E CA 1.506 57.905 56.400 -0.001 0.000 0.818 40 E CB -0.322 29.378 29.700 0.001 0.000 0.758 40 E HN 0.557 8.917 8.360 0.000 0.000 0.467 41 N N 0.506 119.206 118.700 0.000 0.000 2.422 41 N HA -0.013 4.727 4.740 -0.000 0.000 0.181 41 N C -0.075 175.433 175.510 -0.003 0.000 1.080 41 N CA 0.354 53.404 53.050 -0.001 0.000 0.893 41 N CB 0.680 39.168 38.487 0.003 0.000 0.973 41 N HN 0.056 8.436 8.380 0.000 0.000 0.456 42 S N 0.812 116.509 115.700 -0.006 0.000 2.465 42 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 42 S C 1.115 175.704 174.600 -0.019 0.000 1.201 42 S CA -0.469 57.725 58.200 -0.010 0.000 1.053 42 S CB 1.562 64.754 63.200 -0.013 0.000 0.953 42 S HN 0.089 8.399 8.310 0.000 0.000 0.488 43 E N 4.975 125.165 120.200 -0.016 0.000 2.107 43 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 43 E C 1.461 178.044 176.600 -0.028 0.000 0.982 43 E CA 1.430 57.818 56.400 -0.020 0.000 0.809 43 E CB -0.253 29.439 29.700 -0.013 0.000 0.756 43 E HN 0.868 9.228 8.360 0.000 0.000 0.459 44 I N 0.514 121.068 120.570 -0.027 0.000 2.151 44 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 44 I C 2.392 178.469 176.117 -0.066 0.000 1.080 44 I CA 1.332 62.610 61.300 -0.037 0.000 1.339 44 I CB -0.519 37.467 38.000 -0.024 0.000 1.039 44 I HN 0.215 8.425 8.210 0.000 0.000 0.409 45 A N 0.477 123.253 122.820 -0.073 0.000 1.877 45 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 45 A C 2.360 179.883 177.584 -0.101 0.000 1.186 45 A CA 1.915 53.883 52.037 -0.116 0.000 0.620 45 A CB -0.585 18.361 19.000 -0.091 0.000 0.822 45 A HN 0.314 8.464 8.150 0.000 0.000 0.443 46 K N -0.359 120.002 120.400 -0.064 0.000 2.034 46 K HA -0.287 4.033 4.320 -0.000 0.000 0.214 46 K C 2.205 178.771 176.600 -0.057 0.000 1.051 46 K CA 2.242 58.498 56.287 -0.051 0.000 0.931 46 K CB -0.171 32.308 32.500 -0.034 0.000 0.715 46 K HN 0.347 8.597 8.250 0.000 0.000 0.446 47 K N 1.162 121.529 120.400 -0.054 0.000 2.009 47 K HA -0.143 4.177 4.320 -0.000 0.000 0.210 47 K C 1.888 178.446 176.600 -0.069 0.000 1.049 47 K CA 1.927 58.183 56.287 -0.051 0.000 0.929 47 K CB -0.278 32.197 32.500 -0.041 0.000 0.714 47 K HN 0.458 8.708 8.250 0.000 0.000 0.440 48 I N -3.195 117.317 120.570 -0.097 0.000 3.291 48 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 48 I C 0.952 176.981 176.117 -0.147 0.000 1.294 48 I CA 0.687 61.907 61.300 -0.133 0.000 1.428 48 I CB -0.331 37.570 38.000 -0.166 0.000 1.070 48 I HN 0.301 8.511 8.210 0.000 0.000 0.478 49 G N 1.686 110.413 108.800 -0.121 0.000 2.176 49 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.252 49 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.252 49 G C 0.360 175.182 174.900 -0.131 0.000 1.024 49 G CA 0.093 45.133 45.100 -0.100 0.000 0.755 49 G HN 0.986 9.276 8.290 0.000 0.000 0.507 50 A N -0.924 121.756 122.820 -0.233 0.000 2.450 50 A HA 0.710 5.030 4.320 -0.000 0.000 0.255 50 A C 1.102 178.626 177.584 -0.099 0.000 1.096 50 A CA 1.033 52.880 52.037 -0.317 0.000 0.778 50 A CB 0.585 19.176 19.000 -0.682 0.000 1.031 50 A HN 0.292 8.442 8.150 0.000 0.000 0.494 51 K N 0.851 121.260 120.400 0.016 0.000 2.425 51 K HA 0.308 4.627 4.320 -0.000 0.000 0.201 51 K C -0.501 176.139 176.600 0.067 0.000 1.128 51 K CA 0.523 56.828 56.287 0.030 0.000 1.000 51 K CB 0.879 33.393 32.500 0.023 0.000 0.961 51 K HN 0.470 8.720 8.250 0.000 0.000 0.555 52 V N 3.267 123.278 119.914 0.162 0.000 2.656 52 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 52 V C -2.511 173.781 176.094 0.331 0.000 1.051 52 V CA -2.315 60.087 62.300 0.170 0.000 0.893 52 V CB 1.846 33.691 31.823 0.037 0.000 0.999 52 V HN 0.025 8.215 8.190 0.000 0.000 0.426 53 P HA 0.401 4.821 4.420 0.000 0.000 0.265 53 P C 0.229 177.723 177.300 0.323 0.000 1.193 53 P CA 0.891 64.133 63.100 0.237 0.000 0.765 53 P CB 1.067 32.845 31.700 0.130 0.000 0.823 54 G N 2.035 110.996 108.800 0.268 0.000 2.302 54 G HA2 0.016 3.976 3.960 -0.000 0.000 0.264 54 G HA3 0.016 3.976 3.960 -0.000 0.000 0.264 54 G C -1.588 173.235 174.900 -0.128 0.000 1.335 54 G CA -0.807 44.327 45.100 0.056 0.000 0.982 54 G HN 0.450 8.740 8.290 0.000 0.000 0.473 55 K N -0.101 119.959 120.400 -0.567 0.000 2.156 55 K HA 0.639 4.959 4.320 -0.000 0.000 0.271 55 K C -1.410 174.671 176.600 -0.865 0.000 0.995 55 K CA -0.259 55.729 56.287 -0.498 0.000 0.890 55 K CB 1.582 33.833 32.500 -0.416 0.000 1.073 55 K HN 0.455 8.705 8.250 0.000 0.000 0.454 56 Y N -0.230 119.855 120.300 -0.358 0.000 2.545 56 Y HA 0.484 5.034 4.550 -0.000 0.000 0.348 56 Y C -0.347 175.398 175.900 -0.259 0.000 1.002 56 Y CA -1.118 56.823 58.100 -0.264 0.000 1.039 56 Y CB 2.231 40.655 38.460 -0.059 0.000 1.271 56 Y HN 0.615 8.895 8.280 0.000 0.000 0.467 57 A N 2.327 125.095 122.820 -0.086 0.000 2.324 57 A HA 0.571 4.891 4.320 -0.000 0.000 0.330 57 A C 0.215 177.981 177.584 0.305 0.000 1.165 57 A CA -0.492 51.545 52.037 0.001 0.000 0.813 57 A CB 0.502 19.387 19.000 -0.191 0.000 1.197 57 A HN 0.740 8.890 8.150 0.000 0.000 0.484 58 I N 0.628 121.389 120.570 0.318 0.000 2.235 58 I HA -0.010 4.160 4.170 -0.000 0.000 0.241 58 I C 0.945 177.304 176.117 0.403 0.000 1.085 58 I CA 1.307 62.790 61.300 0.306 0.000 1.378 58 I CB -0.781 37.338 38.000 0.197 0.000 1.076 58 I HN 0.623 8.833 8.210 0.000 0.000 0.415 59 R N 0.456 121.183 120.500 0.379 0.000 2.229 59 R HA 0.488 4.828 4.340 -0.000 0.000 0.332 59 R C -0.751 175.750 176.300 0.334 0.000 0.989 59 R CA -0.172 56.151 56.100 0.372 0.000 0.842 59 R CB 1.537 32.059 30.300 0.370 0.000 1.119 59 R HN -0.124 8.146 8.270 0.000 0.000 0.456 60 V N 4.478 124.502 119.914 0.184 0.000 2.398 60 V HA 0.540 4.660 4.120 -0.000 0.000 0.286 60 V C 0.253 176.412 176.094 0.110 0.000 1.026 60 V CA -0.789 61.553 62.300 0.071 0.000 0.868 60 V CB 1.254 32.953 31.823 -0.207 0.000 0.982 60 V HN 0.671 8.861 8.190 0.000 0.000 0.443 61 R N 0.000 120.576 120.500 0.126 0.000 2.786 61 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 61 R CA 0.000 56.179 56.100 0.132 0.000 0.921 61 R CB 0.000 30.450 30.300 0.249 0.000 0.687 61 R HN 0.000 8.270 8.270 0.000 0.000 0.535