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 2wcc_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MGRRRSHERR DLPPNLYIRN NGYYCYRDPR TGKEFGLGRD RRIAITEAIQ DATA SEQUENCE ANIELFSGHK HKPL 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 4.470 4.480 -0.017 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 G N -0.090 108.692 108.800 -0.030 0.000 2.408 2 G HA2 0.016 3.953 3.960 -0.038 0.000 0.213 2 G HA3 0.016 3.961 3.960 -0.024 0.000 0.213 2 G C 0.192 175.072 174.900 -0.032 0.000 1.177 2 G CA 0.542 45.623 45.100 -0.032 0.000 0.802 2 G HN 0.033 8.301 8.290 -0.036 0.000 0.533 3 R N 0.384 120.859 120.500 -0.042 0.000 2.422 3 R HA 0.218 4.544 4.340 -0.024 0.000 0.307 3 R C -0.443 175.841 176.300 -0.026 0.000 1.004 3 R CA -0.380 55.697 56.100 -0.038 0.000 0.882 3 R CB -0.018 30.243 30.300 -0.065 0.000 1.164 3 R HN -0.019 8.220 8.270 -0.052 0.000 0.489 4 R N 2.504 123.000 120.500 -0.007 0.000 2.048 4 R HA -0.125 4.218 4.340 0.005 0.000 0.224 4 R C -0.454 175.859 176.300 0.022 0.000 1.163 4 R CA 0.859 56.963 56.100 0.007 0.000 0.956 4 R CB 0.552 30.858 30.300 0.010 0.000 0.849 4 R HN 0.294 8.561 8.270 -0.004 0.000 0.435 5 R N -1.324 119.192 120.500 0.026 0.000 2.725 5 R HA 0.147 4.518 4.340 0.052 0.000 0.277 5 R C -1.362 174.966 176.300 0.047 0.000 0.987 5 R CA -0.328 55.796 56.100 0.041 0.000 0.901 5 R CB 1.708 32.030 30.300 0.037 0.000 1.207 5 R HN -0.133 8.150 8.270 0.021 0.000 0.463 6 S N 0.225 115.962 115.700 0.063 0.000 2.810 6 S HA 0.271 4.788 4.470 0.079 0.000 0.315 6 S C -0.510 174.153 174.600 0.106 0.000 1.138 6 S CA -0.902 57.348 58.200 0.084 0.000 0.889 6 S CB 2.018 65.269 63.200 0.085 0.000 1.236 6 S HN 0.177 8.528 8.310 0.067 0.000 0.548 7 H N 1.428 120.522 119.070 0.040 0.000 2.415 7 H HA 0.072 4.651 4.556 0.037 0.000 0.297 7 H C 1.525 176.887 175.328 0.057 0.000 1.048 7 H CA 2.957 59.030 56.048 0.041 0.000 1.365 7 H CB 0.558 30.339 29.762 0.031 0.000 1.421 7 H HN 0.328 8.743 8.280 0.225 0.000 0.533 8 E N -0.254 120.012 120.200 0.111 0.000 2.107 8 E HA -0.265 4.099 4.350 0.023 0.000 0.191 8 E C 2.420 179.059 176.600 0.066 0.000 0.982 8 E CA 2.597 59.049 56.400 0.086 0.000 0.809 8 E CB -0.443 29.360 29.700 0.171 0.000 0.756 8 E HN 0.187 8.678 8.360 0.218 0.000 0.459 9 R N -1.355 119.203 120.500 0.096 0.000 2.293 9 R HA -0.198 4.228 4.340 0.144 0.000 0.219 9 R C 1.942 178.260 176.300 0.031 0.000 1.091 9 R CA 1.645 57.811 56.100 0.110 0.000 1.004 9 R CB -0.937 29.455 30.300 0.153 0.000 0.865 9 R HN 0.342 8.677 8.270 0.109 0.000 0.469 10 R N -1.586 118.895 120.500 -0.032 0.000 2.148 10 R HA -0.120 4.203 4.340 -0.028 0.000 0.227 10 R C 0.841 177.101 176.300 -0.066 0.000 1.103 10 R CA 2.695 58.757 56.100 -0.064 0.000 0.983 10 R CB -0.011 30.203 30.300 -0.142 0.000 0.874 10 R HN -0.624 7.421 8.270 -0.061 0.188 0.451 11 D N -2.546 117.813 120.400 -0.068 0.000 2.395 11 D HA 0.197 4.800 4.640 -0.063 0.000 0.213 11 D C -1.375 174.891 176.300 -0.056 0.000 1.110 11 D CA 0.441 54.405 54.000 -0.060 0.000 0.835 11 D CB 1.223 41.988 40.800 -0.058 0.000 0.965 11 D HN -0.508 7.689 8.370 -0.067 0.133 0.505 12 L N -1.471 119.733 121.223 -0.032 0.000 2.334 12 L HA 0.369 4.638 4.340 -0.118 0.000 0.270 12 L C -2.003 174.819 176.870 -0.079 0.000 1.018 12 L CA -2.666 52.137 54.840 -0.062 0.000 0.811 12 L CB 1.841 43.907 42.059 0.011 0.000 1.271 12 L HN -0.716 7.309 8.230 -0.010 0.200 0.443 13 P HA 0.438 4.797 4.420 -0.102 0.000 0.282 13 P C -2.473 174.746 177.300 -0.134 0.000 1.287 13 P CA -2.641 60.387 63.100 -0.120 0.000 0.792 13 P CB -1.209 30.410 31.700 -0.134 0.000 1.163 14 P HA -0.080 4.310 4.420 -0.049 0.000 0.275 14 P C -1.169 176.037 177.300 -0.156 0.000 1.227 14 P CA 0.461 63.512 63.100 -0.081 0.000 0.781 14 P CB 0.228 31.923 31.700 -0.008 0.000 0.906 15 N N -5.475 113.074 118.700 -0.252 0.000 2.818 15 N HA -0.468 4.075 4.740 -0.328 0.000 0.250 15 N C -2.006 173.113 175.510 -0.652 0.000 1.108 15 N CA 1.075 53.870 53.050 -0.425 0.000 0.745 15 N CB -1.281 37.021 38.487 -0.307 0.000 1.104 15 N HN 0.255 8.544 8.380 -0.150 0.000 0.557 16 L N -2.664 117.967 121.223 -0.988 0.000 2.505 16 L HA 0.801 5.128 4.340 -0.431 -0.245 0.266 16 L C -2.635 173.698 176.870 -0.895 0.000 0.954 16 L CA -0.280 54.155 54.840 -0.676 0.000 0.852 16 L CB 2.747 44.671 42.059 -0.226 0.000 1.282 16 L HN -1.023 6.497 8.230 -1.135 0.029 0.403 17 Y N 2.922 123.314 120.300 0.152 0.000 2.605 17 Y HA 0.318 4.963 4.550 0.157 0.000 0.343 17 Y C -2.000 174.014 175.900 0.190 0.000 1.036 17 Y CA -1.706 56.484 58.100 0.151 0.000 1.065 17 Y CB 4.069 42.564 38.460 0.059 0.000 1.288 17 Y HN 0.161 8.402 8.280 -0.066 0.000 0.481 18 I N -0.247 120.464 120.570 0.235 0.000 2.437 18 I HA 0.254 4.380 4.170 -0.299 -0.136 0.298 18 I C -0.415 175.677 176.117 -0.041 0.000 0.984 18 I CA -1.897 59.323 61.300 -0.133 0.000 1.214 18 I CB 1.966 39.760 38.000 -0.343 0.000 1.365 18 I HN 0.109 8.481 8.210 0.271 0.000 0.469 19 R N 6.306 126.770 120.500 -0.060 0.000 2.519 19 R HA 0.159 4.506 4.340 0.011 0.000 0.244 19 R C 1.194 177.479 176.300 -0.026 0.000 1.241 19 R CA -1.004 55.093 56.100 -0.006 0.000 1.120 19 R CB 0.783 31.101 30.300 0.030 0.000 1.333 19 R HN 0.633 8.728 8.270 -0.108 0.111 0.587 20 N N -0.317 118.379 118.700 -0.007 0.000 2.446 20 N HA -0.103 4.629 4.740 -0.013 0.000 0.179 20 N C -0.006 175.503 175.510 -0.001 0.000 1.054 20 N CA 1.931 54.976 53.050 -0.008 0.000 0.905 20 N CB -0.296 38.190 38.487 -0.003 0.000 0.973 20 N HN 0.414 8.795 8.380 0.001 0.000 0.448 21 N N -1.361 117.350 118.700 0.019 0.000 2.434 21 N HA 0.063 4.823 4.740 0.033 0.000 0.196 21 N C 0.377 175.912 175.510 0.042 0.000 1.183 21 N CA -0.075 53.003 53.050 0.047 0.000 0.849 21 N CB -1.108 37.430 38.487 0.085 0.000 0.992 21 N HN -0.377 7.984 8.380 0.024 0.033 0.460 22 G N -1.836 106.946 108.800 -0.030 0.000 2.153 22 G HA2 -0.429 3.485 3.960 -0.076 0.000 0.252 22 G HA3 -0.429 3.416 3.960 -0.192 0.000 0.252 22 G C -1.868 172.919 174.900 -0.187 0.000 0.994 22 G CA 0.541 45.568 45.100 -0.122 0.000 0.698 22 G HN -0.536 7.631 8.290 -0.044 0.097 0.521 23 Y N -0.823 119.356 120.300 -0.202 0.000 2.341 23 Y HA 0.020 4.539 4.550 -0.051 0.000 0.337 23 Y C -1.367 174.411 175.900 -0.204 0.000 1.014 23 Y CA -0.886 57.139 58.100 -0.125 0.000 1.111 23 Y CB 2.195 40.639 38.460 -0.026 0.000 1.194 23 Y HN -0.638 7.635 8.280 0.051 0.038 0.462 24 Y N 3.908 124.342 120.300 0.223 0.000 2.316 24 Y HA 0.529 5.347 4.550 0.158 -0.173 0.324 24 Y C 0.165 176.217 175.900 0.254 0.000 1.267 24 Y CA -0.089 58.121 58.100 0.183 0.000 1.311 24 Y CB 2.627 41.133 38.460 0.077 0.000 1.267 24 Y HN 0.052 8.468 8.280 0.227 0.000 0.516 25 C N -2.344 117.169 119.300 0.354 0.000 2.985 25 C HA 0.618 5.430 4.460 0.305 -0.170 0.314 25 C C -2.084 173.036 174.990 0.218 0.000 1.215 25 C CA -1.181 58.001 59.018 0.274 0.000 1.414 25 C CB 4.547 32.410 27.740 0.205 0.000 1.842 25 C HN 0.715 9.158 8.230 0.355 0.000 0.477 26 Y N 3.398 123.737 120.300 0.064 0.000 2.353 26 Y HA 0.574 5.301 4.550 -0.075 -0.222 0.340 26 Y C -1.973 173.901 175.900 -0.044 0.000 0.972 26 Y CA -1.756 56.337 58.100 -0.011 0.000 1.157 26 Y CB 2.523 41.000 38.460 0.028 0.000 1.157 26 Y HN 0.090 8.563 8.280 0.322 0.000 0.495 27 R N 8.680 128.859 120.500 -0.534 0.000 2.265 27 R HA 0.228 4.628 4.340 -0.278 -0.226 0.314 27 R C -0.597 175.353 176.300 -0.584 0.000 1.053 27 R CA -1.163 54.715 56.100 -0.370 0.000 0.931 27 R CB 1.281 31.579 30.300 -0.003 0.000 1.024 27 R HN -0.430 7.513 8.270 -0.544 0.000 0.457 28 D N 7.754 127.952 120.400 -0.336 0.000 2.302 28 D HA 0.301 4.854 4.640 -0.145 0.000 0.248 28 D C -0.497 175.747 176.300 -0.093 0.000 1.094 28 D CA -1.803 52.105 54.000 -0.152 0.000 0.897 28 D CB 0.604 41.395 40.800 -0.015 0.000 1.200 28 D HN 0.071 8.264 8.370 -0.295 0.000 0.429 29 P HA 0.056 4.465 4.420 -0.019 0.000 0.241 29 P C -0.107 177.200 177.300 0.012 0.000 1.191 29 P CA 1.417 64.515 63.100 -0.003 0.000 0.771 29 P CB 0.315 32.035 31.700 0.032 0.000 0.929 30 R N -1.731 118.782 120.500 0.022 0.000 2.100 30 R HA -0.020 4.338 4.340 0.030 0.000 0.220 30 R C 0.908 177.216 176.300 0.014 0.000 1.091 30 R CA 2.071 58.189 56.100 0.029 0.000 0.986 30 R CB -0.434 29.896 30.300 0.051 0.000 0.888 30 R HN 0.054 8.270 8.270 0.027 0.070 0.444 31 T N -7.241 107.312 114.554 -0.001 0.000 2.993 31 T HA 0.192 4.540 4.350 -0.004 0.000 0.260 31 T C 0.745 175.424 174.700 -0.035 0.000 0.939 31 T CA -0.080 62.013 62.100 -0.011 0.000 0.886 31 T CB 2.791 71.659 68.868 -0.001 0.000 1.209 31 T HN -0.636 7.598 8.240 -0.009 0.000 0.518 32 G N 2.819 111.584 108.800 -0.057 0.000 2.176 32 G HA2 -0.460 3.466 3.960 -0.058 0.000 0.253 32 G HA3 -0.460 3.525 3.960 -0.075 -0.069 0.253 32 G C -0.181 174.656 174.900 -0.105 0.000 0.979 32 G CA 0.473 45.529 45.100 -0.073 0.000 0.641 32 G HN 0.012 8.174 8.290 -0.058 0.093 0.530 33 K N 0.972 121.293 120.400 -0.132 0.000 2.155 33 K HA 0.189 4.427 4.320 -0.138 0.000 0.237 33 K C -1.524 174.862 176.600 -0.357 0.000 1.040 33 K CA -0.778 55.396 56.287 -0.189 0.000 0.912 33 K CB 1.252 33.664 32.500 -0.147 0.000 1.137 33 K HN -0.535 7.579 8.250 -0.109 0.071 0.498 34 E N -3.848 116.061 120.200 -0.484 0.000 0.000 34 E HA 0.763 4.755 4.350 -0.800 -0.121 0.000 34 E C -1.038 175.088 176.600 -0.790 0.000 0.000 34 E CA -1.432 54.579 56.400 -0.647 0.000 0.000 34 E CB 3.205 32.786 29.700 -0.198 0.000 0.000 34 E HN -0.102 8.047 8.360 -0.351 0.000 0.000 35 F N -2.940 117.091 119.950 0.134 0.000 2.613 35 F HA 0.231 4.793 4.527 0.058 0.000 0.314 35 F C -0.276 175.595 175.800 0.118 0.000 1.075 35 F CA -1.481 56.579 58.000 0.100 0.000 0.945 35 F CB 4.126 43.191 39.000 0.107 0.000 1.310 35 F HN -0.231 8.026 8.300 -0.072 0.000 0.467 36 G N -0.033 108.930 108.800 0.271 0.000 2.361 36 G HA2 0.137 4.116 3.960 0.032 0.000 0.260 36 G HA3 0.137 4.385 3.960 0.250 -0.138 0.260 36 G C -1.333 173.783 174.900 0.360 0.000 1.261 36 G CA 0.064 45.299 45.100 0.226 0.000 0.897 36 G HN 0.159 8.596 8.290 0.244 0.000 0.499 37 L N 5.562 127.037 121.223 0.419 0.000 2.121 37 L HA 0.134 4.611 4.340 0.228 0.000 0.200 37 L C -0.437 176.594 176.870 0.268 0.000 1.132 37 L CA 1.233 56.248 54.840 0.292 0.000 0.782 37 L CB 1.034 43.238 42.059 0.241 0.000 0.940 37 L HN 0.393 8.796 8.230 0.473 0.112 0.458 38 G N -7.156 101.762 108.800 0.197 0.000 2.646 38 G HA2 0.187 4.137 3.960 -0.017 0.000 0.291 38 G HA3 0.187 4.111 3.960 -0.060 0.000 0.291 38 G C -1.641 173.079 174.900 -0.300 0.000 1.445 38 G CA -0.136 44.933 45.100 -0.051 0.000 0.814 38 G HN -0.735 7.715 8.290 0.267 0.000 0.495 39 R N -1.564 118.646 120.500 -0.484 0.000 2.276 39 R HA 0.176 4.337 4.340 -0.534 -0.142 0.196 39 R C -0.546 175.730 176.300 -0.041 0.000 0.961 39 R CA -0.000 55.853 56.100 -0.412 0.000 1.024 39 R CB 0.557 30.602 30.300 -0.425 0.000 0.940 39 R HN 0.379 8.413 8.270 -0.394 0.000 0.480 40 D N -0.212 120.180 120.400 -0.013 0.000 2.304 40 D HA 0.056 4.715 4.640 0.031 0.000 0.247 40 D C 0.945 177.261 176.300 0.028 0.000 1.089 40 D CA -0.102 53.909 54.000 0.019 0.000 0.910 40 D CB 1.060 41.840 40.800 -0.033 0.000 1.199 40 D HN -0.374 7.909 8.370 -0.064 0.049 0.426 41 R N 3.651 124.163 120.500 0.021 0.000 2.055 41 R HA -0.326 3.721 4.340 -0.488 0.000 0.226 41 R C 1.470 177.598 176.300 -0.286 0.000 1.135 41 R CA 3.682 59.680 56.100 -0.169 0.000 0.959 41 R CB 0.343 30.656 30.300 0.022 0.000 0.854 41 R HN 0.524 8.821 8.270 0.044 0.000 0.431 42 R N -1.719 118.691 120.500 -0.149 0.000 2.189 42 R HA -0.170 4.079 4.340 -0.152 0.000 0.223 42 R C 2.248 178.459 176.300 -0.148 0.000 1.092 42 R CA 2.778 58.795 56.100 -0.138 0.000 0.989 42 R CB -1.449 28.801 30.300 -0.083 0.000 0.876 42 R HN 0.279 8.495 8.270 -0.089 0.000 0.457 43 I N -0.165 120.320 120.570 -0.141 0.000 2.188 43 I HA -0.286 3.828 4.170 -0.093 0.000 0.237 43 I C 1.490 177.518 176.117 -0.148 0.000 1.073 43 I CA 1.277 62.508 61.300 -0.115 0.000 1.359 43 I CB -1.093 36.860 38.000 -0.079 0.000 1.083 43 I HN -0.268 7.827 8.210 -0.131 0.036 0.412 44 A N 0.096 122.796 122.820 -0.201 0.000 1.908 44 A HA -0.333 3.942 4.320 -0.074 0.000 0.218 44 A C 2.353 179.784 177.584 -0.254 0.000 1.181 44 A CA 3.352 55.270 52.037 -0.197 0.000 0.627 44 A CB -0.947 17.894 19.000 -0.265 0.000 0.818 44 A HN -0.596 7.429 8.150 -0.209 0.000 0.445 45 I N -2.685 117.659 120.570 -0.377 0.000 2.179 45 I HA -0.562 3.450 4.170 -0.263 0.000 0.242 45 I C 1.828 177.838 176.117 -0.178 0.000 1.088 45 I CA 4.386 65.518 61.300 -0.280 0.000 1.357 45 I CB -0.123 37.699 38.000 -0.297 0.000 1.051 45 I HN -0.132 7.779 8.210 -0.491 0.004 0.409 46 T N 1.733 116.191 114.554 -0.159 0.000 2.720 46 T HA -0.442 3.840 4.350 -0.113 0.000 0.268 46 T C 2.003 176.636 174.700 -0.111 0.000 1.037 46 T CA 5.227 67.256 62.100 -0.119 0.000 1.144 46 T CB -0.428 68.378 68.868 -0.102 0.000 0.864 46 T HN -0.372 7.653 8.240 -0.176 0.109 0.444 47 E N 0.413 120.547 120.200 -0.110 0.000 2.031 47 E HA -0.353 3.937 4.350 -0.101 0.000 0.193 47 E C 2.140 178.665 176.600 -0.125 0.000 0.994 47 E CA 3.228 59.564 56.400 -0.107 0.000 0.800 47 E CB -0.306 29.340 29.700 -0.089 0.000 0.752 47 E HN -0.140 8.144 8.360 -0.117 0.006 0.447 48 A N -0.845 121.915 122.820 -0.100 0.000 1.972 48 A HA -0.275 4.000 4.320 -0.074 0.000 0.219 48 A C 2.199 179.737 177.584 -0.077 0.000 1.169 48 A CA 2.924 54.934 52.037 -0.046 0.000 0.635 48 A CB -0.580 18.433 19.000 0.022 0.000 0.810 48 A HN -0.175 7.919 8.150 -0.094 0.000 0.446 49 I N -1.018 119.485 120.570 -0.111 0.000 2.226 49 I HA -0.627 3.444 4.170 -0.165 0.000 0.245 49 I C 1.895 177.931 176.117 -0.135 0.000 1.100 49 I CA 4.613 65.830 61.300 -0.138 0.000 1.374 49 I CB 0.033 37.955 38.000 -0.129 0.000 1.057 49 I HN 0.066 8.109 8.210 -0.115 0.098 0.413 50 Q N -1.488 118.244 119.800 -0.113 0.000 2.020 50 Q HA -0.419 3.868 4.340 -0.089 0.000 0.202 50 Q C 2.452 178.397 176.000 -0.091 0.000 0.982 50 Q CA 3.565 59.310 55.803 -0.097 0.000 0.838 50 Q CB -0.232 28.453 28.738 -0.090 0.000 0.899 50 Q HN -0.505 7.698 8.270 -0.111 0.000 0.423 51 A N -1.031 121.725 122.820 -0.107 0.000 1.940 51 A HA -0.314 3.965 4.320 -0.068 0.000 0.219 51 A C 1.846 179.414 177.584 -0.026 0.000 1.176 51 A CA 2.992 54.981 52.037 -0.081 0.000 0.631 51 A CB -0.660 18.231 19.000 -0.183 0.000 0.814 51 A HN -0.409 7.662 8.150 -0.132 0.000 0.446 52 N N -2.732 115.921 118.700 -0.079 0.000 2.289 52 N HA -0.257 4.430 4.740 -0.089 0.000 0.184 52 N C 1.798 177.170 175.510 -0.229 0.000 1.016 52 N CA 2.791 55.718 53.050 -0.205 0.000 0.872 52 N CB -0.455 37.805 38.487 -0.378 0.000 0.973 52 N HN -0.210 8.025 8.380 -0.093 0.089 0.433 53 I N -0.836 119.648 120.570 -0.142 0.000 2.179 53 I HA -0.349 3.780 4.170 -0.068 0.000 0.242 53 I C 2.128 178.282 176.117 0.062 0.000 1.088 53 I CA 1.952 63.221 61.300 -0.052 0.000 1.357 53 I CB -1.171 36.798 38.000 -0.051 0.000 1.051 53 I HN -0.189 7.794 8.210 -0.132 0.148 0.409 54 E N 0.121 120.349 120.200 0.047 0.000 2.047 54 E HA -0.210 4.184 4.350 0.074 0.000 0.191 54 E C 3.115 179.803 176.600 0.147 0.000 0.987 54 E CA 2.659 59.107 56.400 0.079 0.000 0.799 54 E CB 0.239 29.966 29.700 0.046 0.000 0.752 54 E HN -0.729 7.635 8.360 0.008 0.000 0.449 55 L N -1.219 120.114 121.223 0.184 0.000 2.261 55 L HA -0.270 4.194 4.340 0.207 0.000 0.216 55 L C 1.815 178.960 176.870 0.457 0.000 1.114 55 L CA 2.560 57.571 54.840 0.285 0.000 0.777 55 L CB 0.053 42.296 42.059 0.307 0.000 0.910 55 L HN 0.287 8.595 8.230 0.130 0.000 0.440 56 F N -5.153 114.830 119.950 0.056 0.000 2.693 56 F HA 0.096 4.686 4.527 0.105 0.000 0.303 56 F C 0.233 176.079 175.800 0.076 0.000 1.097 56 F CA -1.845 56.199 58.000 0.074 0.000 1.330 56 F CB -0.480 38.543 39.000 0.038 0.000 1.067 56 F HN -0.468 7.921 8.300 0.438 0.174 0.565 57 S N -0.931 114.896 115.700 0.212 0.000 2.423 57 S HA -0.227 4.316 4.470 0.122 0.000 0.238 57 S C 0.566 175.230 174.600 0.107 0.000 1.028 57 S CA 3.034 61.312 58.200 0.129 0.000 1.000 57 S CB 0.484 63.741 63.200 0.095 0.000 0.797 57 S HN -0.333 7.909 8.310 0.217 0.198 0.487 58 G N -1.543 107.313 108.800 0.092 0.000 2.415 58 G HA2 0.198 4.176 3.960 0.031 0.000 0.317 58 G HA3 0.198 4.196 3.960 0.063 0.000 0.317 58 G C -1.825 173.120 174.900 0.074 0.000 1.152 58 G CA -0.563 44.573 45.100 0.060 0.000 0.956 58 G HN -0.238 8.067 8.290 0.094 0.042 0.458 59 H N 3.440 122.499 119.070 -0.018 0.000 2.359 59 H HA 0.092 4.607 4.556 -0.068 0.000 0.166 59 H C -0.464 174.881 175.328 0.029 0.000 0.898 59 H CA 0.110 56.139 56.048 -0.031 0.000 0.819 59 H CB 1.362 31.099 29.762 -0.042 0.000 0.888 59 H HN 0.245 8.605 8.280 0.133 0.000 0.441 60 K N 2.731 123.247 120.400 0.193 0.000 2.466 60 K HA -0.180 4.254 4.320 0.189 0.000 0.278 60 K C -0.599 176.052 176.600 0.085 0.000 1.048 60 K CA 1.237 57.607 56.287 0.139 0.000 1.088 60 K CB 0.318 32.870 32.500 0.086 0.000 0.884 60 K HN 0.112 8.478 8.250 0.194 0.000 0.478 61 H N 4.027 123.090 119.070 -0.011 0.000 2.624 61 H HA 0.024 4.560 4.556 -0.033 0.000 0.233 61 H C -0.840 174.478 175.328 -0.016 0.000 1.376 61 H CA -0.323 55.704 56.048 -0.035 0.000 1.137 61 H CB -0.008 29.706 29.762 -0.080 0.000 1.867 61 H HN 0.099 8.477 8.280 0.164 0.000 0.547 62 K N 1.152 121.567 120.400 0.026 0.000 3.239 62 K HA -0.084 4.243 4.320 0.011 0.000 0.270 62 K C -2.266 174.376 176.600 0.071 0.000 1.083 62 K CA -0.162 56.146 56.287 0.035 0.000 0.782 62 K CB -0.963 31.551 32.500 0.024 0.000 1.290 62 K HN 0.203 8.452 8.250 -0.001 0.000 0.474 63 P HA 0.099 4.561 4.420 0.071 0.000 0.274 63 P C -1.606 175.722 177.300 0.047 0.000 1.256 63 P CA -0.253 62.888 63.100 0.068 0.000 0.795 63 P CB 0.585 32.334 31.700 0.081 0.000 1.038 64 L N 0.000 121.247 121.223 0.040 0.000 2.949 64 L HA 0.000 4.356 4.340 0.027 0.000 0.249 64 L CA 0.000 54.857 54.840 0.029 0.000 0.813 64 L CB 0.000 42.074 42.059 0.025 0.000 0.961 64 L HN 0.000 8.256 8.230 0.043 0.000 0.502