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 2rnb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSFTMPGLVD SNPAPPESQE KKPLKPCCAc PETKKARDAc IIEKGEEHcG DATA SEQUENCE HLIEAHKEcM RALGFKI 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 S N -0.704 115.009 115.700 0.022 0.000 3.109 2 S HA -0.306 4.199 4.470 0.058 0.000 0.632 2 S C -0.319 174.324 174.600 0.072 0.000 2.927 2 S CA 0.453 58.689 58.200 0.059 0.000 3.233 2 S CB 0.269 63.516 63.200 0.077 0.000 0.325 2 S HN -0.218 8.101 8.310 0.015 0.000 1.720 3 F N 2.435 122.384 119.950 -0.001 0.000 2.623 3 F HA -0.091 4.435 4.527 -0.001 0.000 0.383 3 F C -0.798 175.001 175.800 -0.001 0.000 1.077 3 F CA 1.118 59.117 58.000 -0.001 0.000 1.268 3 F CB 0.427 39.426 39.000 -0.001 0.000 1.053 3 F HN -0.332 8.129 8.300 0.268 0.000 0.571 4 T N 8.710 122.748 114.554 -0.860 0.000 2.923 4 T HA 0.108 4.256 4.350 -0.338 0.000 0.311 4 T C -1.585 172.713 174.700 -0.670 0.000 1.183 4 T CA -0.596 61.183 62.100 -0.536 0.000 1.020 4 T CB 1.228 69.938 68.868 -0.263 0.000 1.165 4 T HN -0.098 7.397 8.240 -1.243 0.000 0.482 5 M N 4.176 123.560 119.600 -0.360 0.000 2.488 5 M HA 0.334 4.658 4.480 -0.259 0.000 0.204 5 M C -1.617 174.612 176.300 -0.119 0.000 0.969 5 M CA -3.082 52.084 55.300 -0.224 0.000 0.720 5 M CB 0.599 33.133 32.600 -0.109 0.000 1.427 5 M HN 0.079 8.228 8.290 -0.234 0.000 0.427 6 P HA 0.143 4.527 4.420 -0.060 0.000 0.269 6 P C -1.010 176.261 177.300 -0.049 0.000 1.461 6 P CA 0.135 63.192 63.100 -0.072 0.000 0.809 6 P CB -1.390 30.267 31.700 -0.072 0.000 1.503 7 G N -0.612 108.162 108.800 -0.043 0.000 2.850 7 G HA2 -0.067 3.878 3.960 -0.024 0.000 0.207 7 G HA3 -0.067 3.878 3.960 -0.024 0.000 0.207 7 G C -0.593 174.298 174.900 -0.015 0.000 1.174 7 G CA 0.128 45.212 45.100 -0.026 0.000 0.844 7 G HN -0.489 7.645 8.290 -0.051 0.125 0.635 8 L N -1.745 119.473 121.223 -0.010 0.000 3.434 8 L HA -0.152 4.192 4.340 0.006 0.000 0.332 8 L C -0.814 176.057 176.870 0.001 0.000 1.130 8 L CA 0.576 55.416 54.840 -0.000 0.000 1.259 8 L CB 0.054 42.112 42.059 -0.001 0.000 1.246 8 L HN -0.436 7.787 8.230 -0.012 0.000 0.520 9 V N -0.054 119.862 119.914 0.004 0.000 2.697 9 V HA 0.221 4.343 4.120 0.002 0.000 0.296 9 V C -1.959 174.138 176.094 0.005 0.000 1.140 9 V CA 0.607 62.909 62.300 0.004 0.000 0.921 9 V CB 1.159 32.986 31.823 0.005 0.000 1.036 9 V HN 0.172 8.365 8.190 0.005 0.000 0.438 10 D N 5.444 125.846 120.400 0.003 0.000 2.692 10 D HA 0.276 4.919 4.640 0.005 0.000 0.303 10 D C -0.870 175.431 176.300 0.002 0.000 1.278 10 D CA -0.899 53.103 54.000 0.004 0.000 0.852 10 D CB 2.258 43.061 40.800 0.004 0.000 1.375 10 D HN -0.194 8.177 8.370 0.002 0.000 0.453 11 S N 0.892 116.593 115.700 0.002 0.000 2.632 11 S HA 0.097 4.566 4.470 -0.000 0.000 0.267 11 S C -0.329 174.271 174.600 -0.000 0.000 1.276 11 S CA 0.020 58.220 58.200 0.000 0.000 0.998 11 S CB 0.553 63.753 63.200 -0.001 0.000 0.953 11 S HN 0.037 8.349 8.310 0.004 0.000 0.547 12 N N 0.674 119.374 118.700 -0.001 0.000 2.844 12 N HA 0.289 5.028 4.740 -0.001 0.000 0.268 12 N C -2.429 173.080 175.510 -0.002 0.000 1.574 12 N CA -1.058 51.991 53.050 -0.001 0.000 0.838 12 N CB -0.146 38.340 38.487 -0.001 0.000 1.177 12 N HN 0.185 8.564 8.380 -0.002 0.000 0.495 13 P HA 0.664 5.082 4.420 -0.004 0.000 0.302 13 P C -1.951 175.349 177.300 -0.001 0.000 1.307 13 P CA -0.790 62.309 63.100 -0.003 0.000 0.754 13 P CB 1.491 33.189 31.700 -0.003 0.000 1.298 14 A N -1.319 121.501 122.820 -0.000 0.000 2.572 14 A HA 0.261 4.582 4.320 0.002 0.000 0.295 14 A C -2.638 174.948 177.584 0.004 0.000 1.072 14 A CA -1.104 50.934 52.037 0.002 0.000 0.691 14 A CB 0.706 19.707 19.000 0.002 0.000 1.291 14 A HN 0.070 8.219 8.150 -0.002 0.000 0.404 15 P HA 0.375 4.801 4.420 0.009 0.000 0.271 15 P C -2.009 175.298 177.300 0.011 0.000 1.233 15 P CA -1.227 61.878 63.100 0.009 0.000 0.789 15 P CB -0.402 31.304 31.700 0.010 0.000 0.951 16 P HA 0.221 4.652 4.420 0.018 0.000 0.306 16 P C -1.073 176.241 177.300 0.023 0.000 1.309 16 P CA -1.503 61.610 63.100 0.021 0.000 0.759 16 P CB 1.526 33.243 31.700 0.028 0.000 1.314 17 E N 1.341 121.558 120.200 0.029 0.000 2.757 17 E HA -0.235 4.130 4.350 0.025 0.000 0.238 17 E C -0.698 175.923 176.600 0.034 0.000 1.057 17 E CA 1.297 57.716 56.400 0.031 0.000 0.952 17 E CB -0.436 29.287 29.700 0.038 0.000 0.934 17 E HN 0.317 8.696 8.360 0.032 0.000 0.518 18 S N 2.737 118.453 115.700 0.026 0.000 2.333 18 S HA 0.099 4.586 4.470 0.028 0.000 0.250 18 S C -1.293 173.319 174.600 0.019 0.000 0.959 18 S CA 0.855 59.071 58.200 0.026 0.000 1.037 18 S CB 1.240 64.456 63.200 0.028 0.000 1.215 18 S HN -0.072 8.252 8.310 0.022 0.000 0.410 19 Q N 2.567 122.377 119.800 0.017 0.000 2.147 19 Q HA 0.256 4.604 4.340 0.013 0.000 0.287 19 Q C -1.336 174.671 176.000 0.012 0.000 0.863 19 Q CA 0.439 56.250 55.803 0.013 0.000 1.073 19 Q CB 0.781 29.525 28.738 0.011 0.000 1.298 19 Q HN 0.429 8.709 8.270 0.018 0.000 0.411 20 E N -0.941 119.267 120.200 0.014 0.000 2.269 20 E HA 0.302 4.658 4.350 0.009 0.000 0.243 20 E C -1.285 175.323 176.600 0.012 0.000 1.114 20 E CA -0.524 55.883 56.400 0.012 0.000 0.896 20 E CB 1.591 31.299 29.700 0.013 0.000 1.811 20 E HN -0.366 8.004 8.360 0.017 0.000 0.472 21 K N -0.349 120.056 120.400 0.009 0.000 2.585 21 K HA 0.190 4.515 4.320 0.009 0.000 0.210 21 K C -0.556 176.045 176.600 0.002 0.000 1.294 21 K CA -0.531 55.759 56.287 0.006 0.000 1.025 21 K CB 1.178 33.680 32.500 0.003 0.000 1.076 21 K HN 0.137 8.392 8.250 0.008 0.000 0.613 22 K N 1.497 121.899 120.400 0.004 0.000 2.402 22 K HA -0.091 4.225 4.320 -0.007 0.000 0.265 22 K C -1.298 175.298 176.600 -0.006 0.000 0.978 22 K CA -0.096 56.191 56.287 -0.001 0.000 0.913 22 K CB -0.191 32.313 32.500 0.006 0.000 0.954 22 K HN -0.285 8.335 8.250 0.007 -0.366 0.511 23 P HA 0.050 4.432 4.420 -0.063 0.000 0.279 23 P C -1.580 175.710 177.300 -0.017 0.000 1.282 23 P CA -0.364 62.706 63.100 -0.050 0.000 0.788 23 P CB 1.247 32.899 31.700 -0.080 0.000 1.139 24 L N -1.000 120.199 121.223 -0.040 0.000 2.303 24 L HA 0.335 4.728 4.340 0.087 0.000 0.256 24 L C -1.281 175.633 176.870 0.072 0.000 1.034 24 L CA -1.019 53.872 54.840 0.085 0.000 0.832 24 L CB 2.624 44.847 42.059 0.274 0.000 1.403 24 L HN 0.078 8.210 8.230 -0.163 0.000 0.419 25 K N -0.740 119.796 120.400 0.227 0.000 2.221 25 K HA 0.553 4.954 4.320 0.136 0.000 0.258 25 K C -1.823 175.003 176.600 0.376 0.000 0.944 25 K CA -3.645 52.769 56.287 0.211 0.000 0.823 25 K CB 0.602 33.172 32.500 0.117 0.000 1.113 25 K HN 0.222 8.619 8.250 0.245 0.000 0.431 26 P HA 0.260 4.815 4.420 0.226 0.000 0.236 26 P C 0.036 177.435 177.300 0.165 0.000 1.177 26 P CA 1.331 64.627 63.100 0.327 0.000 0.773 26 P CB 0.104 32.016 31.700 0.352 0.000 0.878 27 C N -7.767 111.619 119.300 0.143 0.000 2.448 27 C HA -0.061 4.455 4.460 0.094 0.000 0.280 27 C C 1.021 176.060 174.990 0.082 0.000 1.398 27 C CA 1.281 60.358 59.018 0.098 0.000 1.774 27 C CB -1.821 25.963 27.740 0.073 0.000 1.888 27 C HN 0.060 8.341 8.230 0.149 0.038 0.519 28 C N -0.059 119.304 119.300 0.104 0.000 2.937 28 C HA 0.142 4.633 4.460 0.052 0.000 0.426 28 C C -0.232 174.810 174.990 0.086 0.000 1.321 28 C CA -0.295 58.773 59.018 0.082 0.000 2.082 28 C CB 0.694 28.485 27.740 0.085 0.000 2.834 28 C HN -0.581 7.572 8.230 0.139 0.161 0.593 29 A N -0.233 122.651 122.820 0.107 0.000 2.386 29 A HA -0.037 4.329 4.320 0.077 0.000 0.246 29 A C -0.487 177.127 177.584 0.051 0.000 1.089 29 A CA 0.658 52.723 52.037 0.047 0.000 0.790 29 A CB 1.530 20.479 19.000 -0.085 0.000 1.042 29 A HN -0.006 8.232 8.150 0.145 0.000 0.497 30 c N -3.332 115.282 118.600 0.023 0.000 3.744 30 c HA -0.252 4.339 4.570 0.034 0.000 0.290 30 c C -0.420 173.713 174.090 0.071 0.000 1.385 30 c CA -0.077 56.294 56.329 0.070 0.000 2.099 30 c CB -3.294 39.264 42.510 0.079 0.000 1.359 30 c HN 0.623 8.852 8.230 -0.002 0.000 0.629 31 P HA -0.160 4.230 4.420 -0.051 0.000 0.223 31 P C 1.116 178.376 177.300 -0.065 0.000 1.151 31 P CA 2.106 65.189 63.100 -0.029 0.000 0.787 31 P CB 0.176 31.872 31.700 -0.007 0.000 0.788 32 E N -1.238 118.940 120.200 -0.037 0.000 2.051 32 E HA -0.317 4.008 4.350 -0.041 0.000 0.192 32 E C 1.607 178.170 176.600 -0.063 0.000 0.991 32 E CA 3.207 59.584 56.400 -0.038 0.000 0.799 32 E CB -1.814 27.878 29.700 -0.013 0.000 0.748 32 E HN 0.412 8.736 8.360 -0.012 0.028 0.449 33 T N 0.723 115.248 114.554 -0.049 0.000 2.867 33 T HA -0.246 4.074 4.350 -0.050 0.000 0.268 33 T C 1.970 176.439 174.700 -0.385 0.000 1.057 33 T CA 3.600 65.655 62.100 -0.074 0.000 1.136 33 T CB -0.531 68.417 68.868 0.133 0.000 0.874 33 T HN -0.484 7.757 8.240 0.001 0.000 0.466 34 K N 2.014 122.010 120.400 -0.675 0.000 2.032 34 K HA -0.339 3.198 4.320 -1.304 0.000 0.209 34 K C 1.791 178.186 176.600 -0.343 0.000 1.048 34 K CA 2.991 58.798 56.287 -0.800 0.000 0.927 34 K CB -0.324 31.880 32.500 -0.492 0.000 0.712 34 K HN 0.365 8.255 8.250 -0.422 0.106 0.441 35 K N -1.312 118.966 120.400 -0.202 0.000 2.009 35 K HA -0.344 3.918 4.320 -0.096 0.000 0.210 35 K C 2.146 178.686 176.600 -0.099 0.000 1.049 35 K CA 3.385 59.603 56.287 -0.114 0.000 0.929 35 K CB -0.108 32.347 32.500 -0.075 0.000 0.714 35 K HN 0.049 8.069 8.250 -0.189 0.116 0.440 36 A N -1.948 120.812 122.820 -0.100 0.000 1.933 36 A HA -0.364 3.932 4.320 -0.041 0.000 0.218 36 A C 1.679 179.220 177.584 -0.071 0.000 1.175 36 A CA 3.095 55.094 52.037 -0.063 0.000 0.628 36 A CB -0.628 18.348 19.000 -0.040 0.000 0.814 36 A HN -0.441 7.640 8.150 -0.114 0.000 0.444 37 R N -1.245 119.182 120.500 -0.123 0.000 2.082 37 R HA -0.371 3.919 4.340 -0.083 0.000 0.234 37 R C 2.011 178.262 176.300 -0.080 0.000 1.136 37 R CA 3.716 59.751 56.100 -0.109 0.000 0.935 37 R CB 0.017 30.223 30.300 -0.157 0.000 0.842 37 R HN 0.246 8.296 8.270 -0.190 0.106 0.430 38 D N -1.685 118.660 120.400 -0.092 0.000 2.219 38 D HA -0.177 4.437 4.640 -0.044 0.000 0.205 38 D C 2.141 178.419 176.300 -0.038 0.000 0.970 38 D CA 2.970 56.936 54.000 -0.058 0.000 0.851 38 D CB -0.516 40.246 40.800 -0.063 0.000 0.943 38 D HN -0.115 8.173 8.370 -0.136 0.000 0.488 39 A N 0.032 122.829 122.820 -0.039 0.000 1.902 39 A HA -0.238 4.071 4.320 -0.018 0.000 0.217 39 A C 1.872 179.451 177.584 -0.009 0.000 1.181 39 A CA 3.278 55.302 52.037 -0.021 0.000 0.623 39 A CB -0.822 18.165 19.000 -0.020 0.000 0.818 39 A HN 0.287 8.405 8.150 -0.053 0.000 0.443 40 c N -1.809 116.785 118.600 -0.009 0.000 2.411 40 c HA -0.340 4.245 4.570 0.025 0.000 0.279 40 c C 2.128 176.225 174.090 0.013 0.000 1.288 40 c CA 3.955 60.289 56.329 0.008 0.000 1.764 40 c CB -1.944 40.561 42.510 -0.010 0.000 1.974 40 c HN -0.355 7.861 8.230 -0.023 0.000 0.498 41 I N -0.341 120.228 120.570 -0.000 0.000 2.500 41 I HA -0.410 3.748 4.170 0.028 0.029 0.252 41 I C 1.807 177.931 176.117 0.011 0.000 1.142 41 I CA 3.631 64.937 61.300 0.010 0.000 1.451 41 I CB 0.194 38.192 38.000 -0.003 0.000 1.093 41 I HN -0.524 7.573 8.210 -0.016 0.103 0.430 42 I N -0.471 120.100 120.570 0.001 0.000 2.361 42 I HA -0.488 3.683 4.170 0.001 0.000 0.251 42 I C 1.523 177.641 176.117 0.001 0.000 1.133 42 I CA 3.449 64.749 61.300 -0.000 0.000 1.413 42 I CB -0.106 37.891 38.000 -0.005 0.000 1.073 42 I HN -0.118 8.006 8.210 -0.005 0.083 0.424 43 E N -1.285 118.917 120.200 0.003 0.000 2.107 43 E HA -0.217 4.129 4.350 -0.006 0.000 0.191 43 E C 0.671 177.264 176.600 -0.012 0.000 0.982 43 E CA 2.577 58.977 56.400 -0.001 0.000 0.809 43 E CB 0.423 30.128 29.700 0.008 0.000 0.756 43 E HN -0.144 8.219 8.360 0.005 0.000 0.459 44 K N -5.094 115.309 120.400 0.006 0.000 2.757 44 K HA 0.178 4.465 4.320 -0.056 0.000 0.201 44 K C -0.681 175.965 176.600 0.076 0.000 1.495 44 K CA -0.683 55.603 56.287 -0.002 0.000 1.090 44 K CB 2.828 35.316 32.500 -0.019 0.000 1.796 44 K HN -0.355 7.910 8.250 0.024 0.000 0.523 45 G N -1.914 106.951 108.800 0.109 0.000 2.326 45 G HA2 -0.036 4.016 3.960 0.060 0.000 0.413 45 G HA3 -0.036 4.011 3.960 0.145 0.000 0.413 45 G C -0.905 174.050 174.900 0.092 0.000 1.444 45 G CA -0.451 44.715 45.100 0.110 0.000 1.002 45 G HN -0.871 7.476 8.290 0.095 0.000 0.649 46 E N -0.497 119.718 120.200 0.025 0.000 2.208 46 E HA -0.415 3.919 4.350 -0.027 0.000 0.193 46 E C 1.797 178.359 176.600 -0.063 0.000 0.988 46 E CA 2.046 58.434 56.400 -0.021 0.000 0.828 46 E CB -0.012 29.673 29.700 -0.026 0.000 0.763 46 E HN 0.390 8.762 8.360 0.021 0.000 0.478 47 E N -0.014 120.128 120.200 -0.097 0.000 2.160 47 E HA -0.276 3.985 4.350 -0.149 0.000 0.195 47 E C 1.870 178.268 176.600 -0.336 0.000 0.991 47 E CA 2.369 58.638 56.400 -0.219 0.000 0.810 47 E CB -0.913 28.625 29.700 -0.270 0.000 0.742 47 E HN 0.634 8.940 8.360 -0.055 0.021 0.466 48 H N -2.638 116.437 119.070 0.009 0.000 2.533 48 H HA 0.103 4.693 4.556 0.058 0.000 0.271 48 H C -0.297 175.069 175.328 0.063 0.000 1.000 48 H CA 1.007 57.081 56.048 0.042 0.000 1.149 48 H CB -0.036 29.750 29.762 0.039 0.000 1.375 48 H HN -0.566 7.645 8.280 -0.094 0.012 0.582 49 c N -2.138 116.440 118.600 -0.037 0.000 3.692 49 c HA 0.265 4.545 4.570 -0.485 0.000 0.277 49 c C 0.768 174.572 174.090 -0.477 0.000 2.095 49 c CA -1.091 55.061 56.329 -0.295 0.000 1.666 49 c CB 0.447 42.892 42.510 -0.109 0.000 3.354 49 c HN -0.149 7.833 8.230 -0.069 0.206 0.474 50 G N 2.082 110.717 108.800 -0.274 0.000 2.443 50 G HA2 -0.329 3.543 3.960 -0.147 0.000 0.219 50 G HA3 -0.329 3.579 3.960 -0.088 0.000 0.219 50 G C 0.244 175.035 174.900 -0.182 0.000 1.131 50 G CA 2.394 47.389 45.100 -0.175 0.000 0.775 50 G HN 0.246 8.447 8.290 -0.148 0.000 0.547 51 H N -0.322 118.754 119.070 0.011 0.000 2.457 51 H HA -0.212 4.349 4.556 0.010 0.000 0.297 51 H C 1.281 176.621 175.328 0.021 0.000 1.092 51 H CA 1.944 58.000 56.048 0.013 0.000 1.309 51 H CB -0.903 28.867 29.762 0.013 0.000 1.382 51 H HN -0.276 7.851 8.280 -0.255 0.000 0.535 52 L N -0.618 120.349 121.223 -0.428 0.000 2.209 52 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 52 L C 2.038 178.876 176.870 -0.053 0.000 1.094 52 L CA 1.513 56.263 54.840 -0.150 0.000 0.790 52 L CB -0.655 41.284 42.059 -0.201 0.000 0.932 52 L HN -0.076 7.468 8.230 -0.833 0.187 0.447 53 I N 0.418 120.937 120.570 -0.085 0.000 2.286 53 I HA -0.578 3.639 4.170 0.078 0.000 0.245 53 I C 2.034 178.154 176.117 0.005 0.000 1.104 53 I CA 4.616 65.916 61.300 0.000 0.000 1.397 53 I CB -0.297 37.686 38.000 -0.029 0.000 1.072 53 I HN -0.409 7.576 8.210 -0.183 0.115 0.417 54 E N -0.202 119.989 120.200 -0.015 0.000 2.028 54 E HA -0.323 4.009 4.350 -0.029 0.000 0.191 54 E C 2.056 178.650 176.600 -0.009 0.000 0.988 54 E CA 3.214 59.606 56.400 -0.013 0.000 0.799 54 E CB -0.865 28.837 29.700 0.004 0.000 0.755 54 E HN 0.592 8.818 8.360 -0.035 0.113 0.447 55 A N -1.266 121.567 122.820 0.022 0.000 1.948 55 A HA -0.273 4.054 4.320 0.013 0.000 0.220 55 A C 2.295 179.894 177.584 0.025 0.000 1.177 55 A CA 3.002 55.056 52.037 0.029 0.000 0.636 55 A CB -0.686 18.347 19.000 0.055 0.000 0.815 55 A HN -0.578 7.593 8.150 0.035 0.000 0.449 56 H N -0.847 118.193 119.070 -0.050 0.000 2.363 56 H HA -0.192 4.319 4.556 -0.075 0.000 0.301 56 H C 2.027 177.293 175.328 -0.104 0.000 1.074 56 H CA 1.900 57.903 56.048 -0.075 0.000 1.354 56 H CB -0.109 29.609 29.762 -0.073 0.000 1.397 56 H HN -0.618 7.721 8.280 0.120 0.013 0.516 57 K N -0.538 119.646 120.400 -0.360 0.000 2.020 57 K HA -0.434 3.618 4.320 -0.448 0.000 0.212 57 K C 2.552 178.995 176.600 -0.261 0.000 1.050 57 K CA 4.112 60.203 56.287 -0.326 0.000 0.929 57 K CB -0.039 32.372 32.500 -0.148 0.000 0.714 57 K HN 0.435 8.486 8.250 -0.145 0.112 0.443 58 E N -2.227 117.878 120.200 -0.158 0.000 2.152 58 E HA -0.159 4.137 4.350 -0.090 0.000 0.192 58 E C 2.002 178.532 176.600 -0.116 0.000 0.983 58 E CA 1.949 58.286 56.400 -0.104 0.000 0.818 58 E CB -0.714 28.954 29.700 -0.055 0.000 0.758 58 E HN -0.113 8.174 8.360 -0.121 0.000 0.467 59 c N 1.320 119.839 118.600 -0.135 0.000 2.359 59 c HA -0.367 4.155 4.570 -0.079 0.000 0.277 59 c C 2.100 176.060 174.090 -0.216 0.000 1.192 59 c CA 3.523 59.773 56.329 -0.132 0.000 1.759 59 c CB -1.133 41.329 42.510 -0.080 0.000 2.038 59 c HN -0.598 7.558 8.230 -0.124 0.000 0.448 60 M N -0.851 118.500 119.600 -0.415 0.000 2.082 60 M HA -0.520 3.497 4.480 -0.772 0.000 0.258 60 M C 2.735 178.796 176.300 -0.398 0.000 1.069 60 M CA 3.751 58.628 55.300 -0.704 0.000 1.102 60 M CB -0.407 31.526 32.600 -1.112 0.000 1.336 60 M HN -0.181 7.813 8.290 -0.493 0.000 0.404 61 R N -0.877 119.507 120.500 -0.192 0.000 2.117 61 R HA -0.395 4.008 4.340 0.104 0.000 0.243 61 R C 2.498 178.825 176.300 0.046 0.000 1.143 61 R CA 3.333 59.431 56.100 -0.004 0.000 0.968 61 R CB -0.116 30.167 30.300 -0.028 0.000 0.863 61 R HN 0.130 8.192 8.270 -0.237 0.066 0.444 62 A N -0.791 122.030 122.820 0.002 0.000 1.958 62 A HA -0.193 4.141 4.320 0.024 0.000 0.221 62 A C 1.649 179.276 177.584 0.072 0.000 1.178 62 A CA 2.573 54.625 52.037 0.025 0.000 0.642 62 A CB -0.455 18.546 19.000 0.002 0.000 0.816 62 A HN -0.486 7.636 8.150 -0.046 0.000 0.453 63 L N -4.357 116.946 121.223 0.135 0.000 2.627 63 L HA -0.103 4.321 4.340 0.139 0.000 0.233 63 L C 0.090 177.110 176.870 0.249 0.000 1.144 63 L CA -0.365 54.611 54.840 0.227 0.000 0.892 63 L CB -0.542 41.722 42.059 0.342 0.000 1.039 63 L HN -0.439 7.697 8.230 0.096 0.151 0.442 64 G N -2.741 106.173 108.800 0.191 0.000 2.270 64 G HA2 -0.318 3.685 3.960 0.072 0.000 0.224 64 G HA3 -0.318 3.665 3.960 0.039 0.000 0.224 64 G C -1.190 173.762 174.900 0.087 0.000 1.079 64 G CA -0.152 45.005 45.100 0.095 0.000 0.807 64 G HN -0.394 7.893 8.290 0.167 0.103 0.492 65 F N -0.227 119.710 119.950 -0.022 0.000 2.480 65 F HA 0.280 4.794 4.527 -0.021 0.000 0.329 65 F C -0.650 175.133 175.800 -0.028 0.000 1.091 65 F CA -1.419 56.565 58.000 -0.027 0.000 0.972 65 F CB 3.189 42.166 39.000 -0.039 0.000 1.150 65 F HN -0.689 7.783 8.300 0.286 0.000 0.467 66 K N 5.550 126.053 120.400 0.172 0.000 2.222 66 K HA 0.133 4.492 4.320 0.065 0.000 0.243 66 K C -1.348 175.320 176.600 0.114 0.000 1.160 66 K CA -0.161 56.180 56.287 0.090 0.000 1.090 66 K CB -0.737 31.777 32.500 0.023 0.000 1.694 66 K HN 0.297 8.627 8.250 0.134 0.000 0.361 67 I N 0.000 120.624 120.570 0.089 0.000 2.984 67 I HA 0.000 4.195 4.170 0.041 0.000 0.288 67 I CA 0.000 61.326 61.300 0.044 0.000 1.566 67 I CB 0.000 38.010 38.000 0.017 0.000 1.214 67 I HN 0.000 8.260 8.210 0.083 0.000 0.494